smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COc1cc(C=NNc2nnc(SCC(=O)Nc3ccc(I)cc3)n2N)cc([N+](=O)[O-])c1O 1084304125 JZYRQTNAKHLCME-UHFFFAOYSA-N 584.356 2.396 30 10 KEEE Nn1c(NN=Cc2c(O)ccc3ccccc23)nnc1SCCC(=O)Nc1ccc2c(c1)C(=O)NC2=O 1084355629 QDTXOULSTQVBGX-UHFFFAOYSA-N 516.543 2.301 30 10 KEEE CCC[C@H](NC(=O)c1ccc(N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1ccc(C#N)cc1 1866908766 LTEXLGLWBKQELJ-RPBOFIJWSA-N 523.659 2.405 30 10 KEEE CC(C)[C@@H](C#N)CS(=O)(=O)Nc1c(I)ncnc1I 2121031228 PCPSPYWXHLCKNN-ZETCQYMHSA-N 506.107 2.223 30 10 KEEE Cn1nc(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 2282647822 GTQJBHBXIOLLHN-UHFFFAOYSA-N 564.493 2.044 30 10 KEEE CN(C)S(=O)(=O)c1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2F)cc1 2296166880 CIJBKHQPTFSEGT-QHCPKHFHSA-N 531.606 2.220 30 10 KEEE CCCn1c(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 256020843 CZCADNOIYGRQAQ-WHKZJIENSA-N 550.728 2.440 30 10 KEEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCNC(C)=O)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1 1863945510 FIITWHFGFORQHV-AREMUKBSSA-N 553.612 2.129 30 10 KEEE N#Cc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)cc2)c1 1866644394 MJLOANVGWNEZHR-LOSJGSFVSA-N 551.646 2.499 30 10 KEEE COc1ccc(CCN2C[C@H](C(=O)Nc3c(C#N)nnn3-c3ccc4[nH]ncc4c3)CC2=O)cc1OC 1870149211 ILVAATDITDGELC-QGZVFWFLSA-N 500.519 2.062 30 10 KEEE C=CCOC(=O)c1sc(NC(=O)COc2nonc2C(=O)N2CCN(c3ccccc3)CC2)nc1C 1872678733 JJSZDNOYDZONMM-UHFFFAOYSA-N 512.548 2.157 30 10 KEEE CCN1CCN(CC#CCOC2CCN(C(=O)[C@@H](C)n3nc(-c4ccc(OC)cc4)ccc3=O)CC2)CC1 1890640134 YWNNELBGXHTFTJ-HSZRJFAPSA-N 521.662 2.128 30 10 KEEE CO[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1NS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282333789 SQXIEHDKVMJCFE-JKSUJKDBSA-N 502.464 2.350 30 10 KEEE C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34C=NCCN3CCOCC3)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1 2297472516 BKFYIZLRTHFTNH-FXYZSCGYSA-N 516.679 2.102 30 10 KEEE CC(=O)O[C@H](C)C=CC(=O)N[C@@H]1C[C@H](C)[C@H](CC=C(C)C=C[C@@H]2O[C@](C)(O)C[C@]3(CO3)[C@@H]2O)O[C@@H]1C 2333311039 PJKVJJDQXZARCA-IVZARGCMSA-N 507.624 2.312 30 10 KEEE COc1cccc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)[nH]2)c1O 104439674 GYQQURVVSOGHPV-BUVRLJJBSA-N 561.646 2.107 30 10 KEEE CCCCCCCCCCCCCC(=O)N[C@H](CCCCN)C(=O)N[C@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)C(N)=O 1531862211 GGEXWRGHXPPRBY-CWTOASCOSA-N 625.900 2.410 30 10 KEEE CCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](COC(C)=O)O[C@@H]1O[C@H]1[C@H](COC(C)=O)O[C@H](OC[C@H](O)CCCCCCCCCCC[C@H](O)CC(=O)O)[C@@H](O)[C@@H]1O 1615811172 YNJGTZLINSMDCJ-WXSWQTKFSA-N 838.982 2.168 30 10 KEEE C=CCOc1ccccc1[C@H]1C(C(=O)NCc2ccc(S(N)(=O)=O)cc2)=C(N)Oc2c1c(CC)nn2C 1864323011 AECPAILAIOGYHS-OAQYLSRUSA-N 523.615 2.206 30 10 KEEE CC[C@H](NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)Nc1ccc(S(=O)(=O)NC(C)=O)cc1 1866866208 FUYIZTQGEOJNOG-LEWJYISDSA-N 531.660 2.383 30 10 KEEE Cc1cc(Br)ccc1-n1nnc(C#N)c1NC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O 1870155417 LZYARTABQRXLSK-UHFFFAOYSA-N 510.264 2.353 30 10 KEEE CCCCCCCCn1cc(OCC(=O)NCCCO)c(=O)cc1CNc1ccc(S(N)(=O)=O)cc1 1871261025 LFTNMEHNLIIQEJ-UHFFFAOYSA-N 522.668 2.346 30 10 KEEE COc1cc(/C=N/n2c(Cc3ccc(F)cc3)nnc2SCC(N)=O)ccc1OCCN1CCOCC1 1874377913 VGWPIQWHIPCWAU-LQKURTRISA-N 528.610 2.187 30 10 KEEE CN1CCN(C(=O)C(C#N)=c2sc(=Cc3cn(-c4ccccc4)nc3-c3cccnc3)c(=O)n2Cc2ccccc2)CC1 2059847836 WXYCSZPFZPBCSH-UHFFFAOYSA-N 587.709 2.483 30 10 KEEE CC(C)(C)OC(=O)NCCc1nnc(NS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)o1 2282855453 DYGLZRFTZGCUSO-UHFFFAOYSA-N 500.408 2.298 30 10 KEEE COCCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccc(OC)cc1 2297743683 OAEAPXOAZKGERG-QHCPKHFHSA-N 530.599 2.174 30 10 KEEE Cn1cnc(B2OC(C)(C)C(C)(C)O2)c1C(=O)N(Cc1ccccc1)CC1(O)CN(C(=O)OC(C)(C)C)C1 2315527927 AZLYJYHMHLXCOT-UHFFFAOYSA-N 526.443 2.344 30 10 KEEE CCOc1cc(/C=N/Nc2nc(SCCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n[nH]2)ccc1O 20836250 MVFPDFRWIMEMJH-WSDLNYQXSA-N 505.582 2.123 30 10 KEEE CCCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21 101068426 QJMNBZMKLMYOFY-WJOKGBTCSA-N 608.717 2.292 30 10 KEEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3nnc(SCc4nnc(C)o4)s3)[nH]2)cc([N+](=O)[O-])c1O 104443746 JLINOZKYASYYTC-PTXOJBNSSA-N 579.606 2.439 30 10 KEEE CC1(C)[C@@H](O[C@H]2O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C 169289783 LPLVUJXQOOQHMX-ROWHXWCZSA-N 822.942 2.246 30 10 KEEE Cc1nn(CCO)c(C)c1C=NNc1nc(SCC(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)n[nH]1 1084169092 PCNGWZXIJGWSRG-UHFFFAOYSA-N 516.569 2.305 30 10 KEEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCNC=O)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC 1862578673 MRAUTDUEANSMCQ-QFIPXVFZSA-N 514.531 2.444 30 10 KEEE COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCNC(C)=O)cc(OC)c1OC 1862612325 HFRUVNRBSMIXQY-QFIPXVFZSA-N 512.515 2.198 30 10 KEEE C=CCOC(=O)c1sc(NC(=O)COc2cn(C[C@H](C)O)c(CN3CCCCC3)cc2=O)nc1C 1870323099 HKYCOMZWTIHYQE-INIZCTEOSA-N 504.609 2.340 30 10 KEEE CC1=C[C@@H]2O[C@H]3C[C@@H]4OC(=O)/C=C\C=C/C(=O)OCC[C@H](C)[C@H](O)C(=O)OC[C@]2(CC1)[C@@]4(C)[C@]31CO1 2081012388 NLUGUZJQJYVUHS-WGSRRNSLSA-N 502.560 2.171 30 10 KEEE CC(C)C1=CC(=O)[C@@](C)([C@@H]2[C@H](O)C[C@@]3(C)[C@@H]4CC=C5[C@@H](CC[C@@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O[C@@H]6O[C@H](C)[C@H](O)[C@H](O)[C@@H]6O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O1 253617821 WPXIIGGPWPYUSJ-ZZBBCJQHSA-N 762.934 2.315 30 10 KEEE C=CCN(CC=C)C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1 1868596070 OUXIPRZQLGNRAW-VWLOTQADSA-N 528.650 2.304 30 10 KEEE COc1ccc(CCN2C[C@@H](C(=O)Nc3c(C#N)nnn3Cc3cc([N+](=O)[O-])cc4c3OCOC4)CC2=O)cc1OC 1870109491 WQARQBFUJXSUFW-SFHVURJKSA-N 577.554 2.020 30 10 KEEE NC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=Cc2ccc(N3CCCC3)c([N+](=O)[O-])c2)CC1 1084212218 PNHZVOHPFXJNPA-UHFFFAOYSA-N 545.578 2.435 30 10 KEEE CC[C@@](C)(NC(=O)c1ccc(N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1ccc(C#N)cc1 1866907969 CCRXFSHCQHIMJM-SHQCIBLASA-N 523.659 2.405 30 10 KEEE O=C1C[C@@H](c2nnc(SCCO)n2/N=C/c2cc3c(cc2[N+](=O)[O-])OCCO3)CN1Cc1ccccc1 1874209250 ZDTCJGUOCCVECB-YBNTXHARSA-N 524.559 2.440 30 10 KEEE CC(C)(C)OC(=O)N1CC(N(C2COC2)S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282329605 OTHZNNJWHWGHJD-UHFFFAOYSA-N 500.448 2.056 30 10 KEEE CO[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282351559 CDIKDQMWBUSMCO-LSDHHAIUSA-N 502.464 2.350 30 10 KEEE CCCn1c(N2CCCC2)c(C=C2SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314462835 WIXPNNWCQPPLAD-OAHLLOKOSA-N 506.675 2.427 30 10 KEEE Cc1csc(NC(=O)CSc2nnc(NN=Cc3c(C)nn(-c4ccccc4)c3N(C)C)n2N)n1 1084208006 GDWQLNFGNXBUKE-UHFFFAOYSA-N 511.641 2.494 30 10 KEEE COC(=O)[C@H](Cc1ccccc1)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 1565536496 WKOIITGIIRRQGT-RKBLDCLFSA-N 596.721 2.486 30 10 KEEE CCCCCCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(OC)cc1OC 1865724596 RZLHYWYUXQTLTA-IBGZPJMESA-N 500.596 2.273 30 10 KEEE CCCCCCCCN=c1nc(N2CCN(CCO)CC2)[nH]c(=Nc2cc(OC)c(OC)c(OC)c2)[nH]1 1871565826 FIEXMPFBEAIBGM-UHFFFAOYSA-N 517.675 2.372 30 10 KEEE C=C[C@](C)(CC/C=C(\C)CC/C=C(\C)C[C@H](O)/C=C(\C)C(=O)OC)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 2069607546 CGWGXNJANUSLRA-LLIAMTNJSA-N 512.640 2.071 30 10 KEEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1O 2282325661 IBHSSCNLEWEMPW-HUUCEWRRSA-N 502.464 2.004 30 10 KEEE CCCCCCCCCCOC(=O)C[C@@H]1C(=O)NCCN1C(=S)NC(=O)CCC(=O)OCCOC 100227435 UIEXIYSETAHUSJ-LJQANCHMSA-N 515.673 2.232 30 10 KEEE COCCn1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)NC4CCCCC4)cc3)[nH]2)cn1 253559954 AFERQESMHDOVOP-ZMOGYAJESA-N 561.694 2.435 30 10 KEEE 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@@]1(C)O 1085211916 KYTWXIARANQMCA-DHNBVJKZSA-N 748.952 2.047 30 10 KEEE COC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](C)OC(=O)/C(=C/c1ccccc1[N+](=O)[O-])C(C)=O 1615947854 LFLAJNNUFGLXJY-WYEARANGSA-N 504.517 2.327 30 10 KEEE N#CCc1[nH][nH]c(=NC(=O)c2c[nH]c3c(I)cc(Br)cc3c2=O)c1C#N 1866452213 NKRWTQASVHBVNJ-UHFFFAOYSA-N 523.088 2.230 30 10 KEEE C=CCn1cc(OCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])c(=O)cc1CN(CCOC)CCOC 1870696452 HVOLXAWONZKUKC-UHFFFAOYSA-N 504.540 2.063 30 10 KEEE CCCCCCCCNC(=O)C1CCN(C(=O)[C@H]2CC(=O)N(c3ccc(S(N)(=O)=O)cc3)C2)CC1 1872902129 BGEUZJOUWAZINA-FQEVSTJZSA-N 506.669 2.402 30 10 KEEE Cc1cc(S(=O)(=O)NCCN(C[C@H](C)O)C(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282319105 ORMLBDZNDOJXCD-HNNXBMFYSA-N 504.480 2.252 30 10 KEEE CC(C)n1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)NC(C)(C)C)cc3)n2N)cn1 104460651 BTHHYMIDVIIVED-AUEPDCJTSA-N 534.672 2.023 30 10 KEEE C=CCn1c(C(=O)N2CCN(c3ccccc3OC)CC2)cc2c(NCCN3CCOCC3)ncnc21 1875227937 RHVKJDGVFQVQGI-UHFFFAOYSA-N 505.623 2.332 30 10 KEEE COC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)c1C 2297056787 XTFYYQYUMMZCFF-JOCHJYFZSA-N 526.546 2.470 30 10 KEEE CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](O)CO[P@](=O)(O)O[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H]1O 2333314567 UGDOFRYHDCDVHD-PKCGAULBSA-N 598.667 2.248 30 10 KEEE Cc1cc(C)nc(N/C(=N/C(=S)NC[C@H]2CCCO2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1 14161023 SLCBQKMSRVATOW-HXUWFJFHSA-N 511.652 2.461 30 10 KEEE COc1cccc(C(=O)C2=C(O)C(=O)N(C[C@@H](C)O)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)c1 1862710737 CITDCZIMDDXEJV-IQGLISFBSA-N 526.586 2.374 30 10 KEEE COc1cc(OC)cc(-n2nnc(C#N)c2NC(=O)CN2C(=O)c3ccc(Br)cc3C2=O)c1 1870155249 DDCXLIGAEPZANT-UHFFFAOYSA-N 511.292 2.153 30 10 KEEE CCN1CCN(CC#CCOC2CCN(C(=O)c3cc(-c4cc(OC)ccc4OC)nn3C)CC2)CC1 1890614916 INQMBEASINUUMR-UHFFFAOYSA-N 509.651 2.366 30 10 KEEE CN(C[C@H]1CN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CCO1)C(=O)OC(C)(C)C 2282864857 LZPZMRDVACWMKW-HNNXBMFYSA-N 502.464 2.304 30 10 KEEE CCCCCCCCCCCC(=O)Nc1ccc2c(c1)C(=O)O[C@]21c2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)cc2Oc2cc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc21 2333326727 SLIWIQKBDGZFQR-ZTCCSBJCSA-N 853.915 2.471 30 10 KEEE Cc1c(/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(N2CCN(Cc3ccccc3)CC2)n(C)c(=O)c1C#N 100992310 AHBIZDITBLLAQB-RXULLKCLSA-N 583.761 2.276 30 10 KEEE Nn1c(NN=Cc2c(O)ccc3ccccc23)nnc1SCCC(=O)Nc1ccc(S(N)(=O)=O)cc1 1084455763 ANYVLUSEZVVUAM-UHFFFAOYSA-N 526.604 2.065 30 10 KEEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCNC(C)=O)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1C 1863904555 ZAOPPNHWQZOVRN-MHZLTWQESA-N 567.639 2.438 30 10 KEEE C=CCn1c(C(=O)N(CCO)CCCC)cc2c(NCCc3ccc(S(N)(=O)=O)cc3)ncnc21 1875231124 ATFPOIAOYVLQQV-UHFFFAOYSA-N 500.625 2.154 30 10 KEEE CON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C=Cc3scnc3C)CS[C@H]12)c1csc(=N)[nH]1 1903846669 AFZFFLVORLEPPO-LAUBAEHRSA-N 620.735 2.128 30 10 KEEE CCOC(=O)[C@@H]1CCCN(c2c(C=C3SC(=S)N(CC(=O)O)C3=O)c(C)c(C#N)c(=O)n2CC)C1 2314462099 PRXCNKHVBMHJMQ-CQSZACIVSA-N 518.617 2.114 30 10 KEEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3cccc(NC(C)=O)c3)n2N)cc(OC)c1OC 20827124 KFOCAGAQDBBFBB-BHGWPJFGSA-N 514.568 2.153 30 10 KEEE 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\OCOCCOC)[C@@H](C)[C@H](O)[C@@]1(C)O 169648241 RXZBMPWDPOLZGW-UHJWOEHMSA-N 837.058 2.210 30 10 KEEE Cc1c(/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(N2CCC[C@@H](C)C2)n(C)c(=O)c1C#N 256020881 JVQZGYLBEKWHJR-WTFHGKHBSA-N 506.675 2.190 30 10 KEEE CCOc1ccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n[nH]2)cc1 1084060517 VHLNHLDSJDURDO-UHFFFAOYSA-N 545.647 2.401 30 10 KEEE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](OC(=O)C[N+](C)(C)C)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 1857513903 KFPMAYKBBLAZFX-BXGSKISJSA-N 504.644 2.155 30 10 KEEE COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)cc1O 1862609724 UHHVSYDWMMPKBC-DEOSSOPVSA-N 510.543 2.473 30 10 KEEE COc1ccc(CN2C(=O)c3ccc(C(=O)N[C@@H](CO)C(=O)N[C@H](C#N)c4ccc(C)cc4)cc3C2=O)cc1 1867458090 WXUQPJREESGONF-RPBOFIJWSA-N 526.549 2.272 30 10 KEEE CS(=O)(=O)Nc1ccc(C(=O)Nc2c(C#N)nnn2-c2ccc(I)cc2)cc1 1870143597 SJPUIELWPNBSLM-UHFFFAOYSA-N 508.301 2.367 30 10 KEEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCN(c3cc(-n4cccn4)ncn3)CC2)[C@@H]1c1ccc(C#N)cc1 1891026290 BXRTZKLJWGGGEX-DQEYMECFSA-N 516.631 2.276 30 10 KEEE C=CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)nnc1-c1cccnc1 20829902 POJVGAOUJGDGJC-UHFFFAOYSA-N 500.606 2.278 30 10 KEEE CCc1ccc(C(=O)N2CCN(c3nc(CN4CCN(c5ccccc5C#N)CC4)cc(=O)[nH]3)CC2)cc1 35926550 IHFDQLSCJARYBL-UHFFFAOYSA-N 511.630 2.489 30 10 KEEE CCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21 101068406 IRGVCTOCVJUETD-WJOKGBTCSA-N 608.717 2.292 30 10 KEEE CC1=C[C@H]2O[C@@H]3C[C@@H]4OC(=O)C=CC=C[C@@]5([C@H](C)O)OCCC(=CC(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1)[C@H]5O 936069612 MUACSCLQRGEGOE-NQLYRYRKSA-N 528.598 2.068 30 10 KEEE in-vitro C[C@@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@](O)(C(=O)COC(=O)CCC(=O)NCCCCC(=O)O)[C@]3(C)C[C@@H](O)[C@H]12 1565536721 CWHCNVXQPZJHLP-JGZOKDSISA-N 561.672 2.484 30 10 KEEE COc1ccc(OCCCc2nnc(SCC(N)=O)n2/N=C/c2cc(OC)c(O)c(OC)c2)cc1 1874220154 XHCCAPKCINFDDA-DHRITJCHSA-N 501.565 2.481 30 10 KEEE C[C@H]1O[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)C[C@H](O)[C@@H]1O 2297638641 VAQVCNUMZITNLC-MXZKUZOBSA-N 591.742 2.034 30 10 KEEE C=CCN1C(=O)N[C@@H](c2ccccc2Cl)C2=C1CN(CC(=O)N1CCC(C(=O)OCC)CC1)C2=O 35965367 GUIQPRHJNGQIRH-QFIPXVFZSA-N 500.983 2.490 30 10 KEEE COCCN1C(=O)C(=O)/C(=C(\O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(OC)c(OC)c1 110950370 KQFHHJCGTHMQEN-AGGMBTAESA-N 504.561 2.022 30 10 KEEE CCN(CC)c1c(/C=N/Nc2nnc(Sc3nc4c([nH]3)c(=O)n(C)c(=O)n4C)[nH]2)c(C)nn1-c1ccccc1 253563474 FLYOHJALJBJWTJ-DHRITJCHSA-N 548.637 2.016 30 10 KEEE C[C@@H]1Cc2cc(O)c3c(c2C(=O)O1)C(=O)C(O)=C(C1=C(O)C(=O)c2c(c(O)cc4c2C(=O)O[C@H](C)C4)C1=O)C3=O 299817851 XBXPRQMBBLPSNN-HTQZYQBOSA-N 546.440 2.383 30 10 KEEE biogenic CCNS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3ccccc3[N+](=O)[O-])n2)cc1 1084119073 LRUDAKFQNLYBIF-UHFFFAOYSA-N 504.554 2.188 30 10 KEEE CCc1nnc(CN(CC)C(=O)CSc2n[nH]c(NN=Cc3cc(OC)c(OC)c(OC)c3)n2)o1 1084203286 SCRZBLXYMAUACX-UHFFFAOYSA-N 504.573 2.363 30 10 KEEE 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](N(C)C)[C@@H]1O 1848438325 SUBWVHAACKTENX-QAQYOZSASA-N 698.895 2.054 30 10 KEEE C=CCn1cc(OCC(=O)Nc2cc(C)ccc2OC)c(=O)cc1CN1CCN(c2ncccn2)CC1 1870425092 WGFOXNOWLFWKEK-UHFFFAOYSA-N 504.591 2.481 30 10 KEEE COCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(OC)c(OC)c1 2297743515 KQFHHJCGTHMQEN-NRFANRHFSA-N 504.561 2.022 30 10 KEEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)n2N)cc(OC)c1OC 20827287 YSJMFJXZBDHBBM-LSHDLFTRSA-N 502.513 2.103 30 10 KEEE N/N=C(/N)SCC(=O)Nc1c(I)cc(I)cc1I 114921235 WFEMPOCYRIUIKT-UHFFFAOYSA-N 601.977 2.361 30 10 KEEE O=C(Nc1nc(ON=Cc2ccc([N+](=O)[O-])cc2)nc(N2CCOCC2)n1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl 1083951242 YSKUCKZMYQOZSU-UHFFFAOYSA-N 607.949 2.101 30 10 KEEE COc1cccc(CNC(=O)CSc2n[nH]c(NN=Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2)c1OC 1083982823 ZHFDXHGNPNBRBI-UHFFFAOYSA-N 516.496 2.493 30 10 KEEE C=CCNC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 1861748754 YPBNBRGGDXMBCV-NRFANRHFSA-N 509.987 2.143 30 10 KEEE COc1ccc(-c2nc(C3=C(N)N(Cc4ccc(S(N)(=O)=O)cc4)CC3=O)sc2C)c(OC)c1 1872796384 XRAQOTSBBBNVQT-UHFFFAOYSA-N 500.602 2.495 30 10 KEEE CCCCOc1c(Br)cc(/C=N/n2c(CNC(C)=O)nnc2SCC(N)=O)cc1OC 1874432604 OHUBINNSNRTRBR-NUGSKGIGSA-N 513.418 2.324 30 10 KEEE CO[C@@H]1CN(S(=O)(=O)c2cc(C)c(B3OC(C)(C)C(C)(C)O3)s2)C[C@@H]1NC(=O)OC(C)(C)C 2282312946 DIJVMYYNDFFTCD-LSDHHAIUSA-N 502.464 2.268 30 10 KEEE 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)NC[C@H]1CCCO1 2297717864 VZAWVTSMJHPGPY-NOVNNXPRSA-N 543.657 2.184 30 10 KEEE C=CCN1C(=O)C(=c2sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OC)=C(C)N=3)c2ccccc21 252675508 UFRCBMHODYHPOI-QFIPXVFZSA-N 501.564 2.320 30 10 KEEE C=C1[C@@H]2[C@H](OC(C)=O)[C@@H]3CC(=O)[C@]4(C)OC[C@]3(C)[C@@]4(O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]2(COC(=O)c2ccccc2)[C@@H](OC(C)=O)C[C@H]1OC(C)=O 257631913 XUMIEQQAVQWNBJ-CNKWBNMPSA-N 728.744 2.193 30 10 KEEE COc1cc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1O 1862743594 PGWGCLYULMKVPU-NRFANRHFSA-N 513.503 2.228 30 10 KEEE C=CCN(CC=C)c1nc(NC(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)n([C@H]2CCS(=O)(=O)C2)n1 1870002345 KYEGAHOWUUXONU-FQEVSTJZSA-N 514.652 2.482 30 10 KEEE COc1ccc(N2C[C@H](c3nnc(SCCO)n3/N=C/c3cc(OC)c(O)c(OC)c3)CC2=O)cc1 1874200451 BBDUBUMSPBRGCQ-IXBOPPFXSA-N 513.576 2.497 30 10 KEEE COC(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)N2CC[C@@H](Oc3cc(C#N)ccn3)C2)cc1 1891768077 AGCXROLZPBNBKD-CTNGQTDRSA-N 513.576 2.355 30 10 KEEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCN(Cc3nnnn3-c3ccccc3)CC2)[C@H]1c1ccc(C#N)cc1 1891978090 JGWMNGXIGYUSOV-CLJLJLNGSA-N 530.658 2.272 30 10 KEEE C=C1[C@H](O)[C@@]23CC[C@@H]4C(C(=O)O)(C(=O)O)C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](OC(=O)CCc6ccccc6)[C@H]5NC(=O)CC(C)C)C[C@@]4(C)[C@H]2CC[C@]1(O)C3 1933300420 KORXNOWCVVACSW-IWBUOYBQSA-N 757.874 2.339 30 10 KEEE CC(C)(C)OC(=O)N[C@H]1C[C@@]2(NS(=O)(=O)c3sccc3B3OC(C)(C)C(C)(C)O3)CO[C@H]1C2 2282340828 KFUFDYZVUYQZBV-GXZWQRSESA-N 500.448 2.150 30 10 KEEE CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@@H]3C2)[C@H]1O 67902995 PMTSPAGBAFCORP-IUTBCLDDSA-N 548.673 2.289 30 10 KEEE biogenic CC(C)C[C@@H]1NC(=O)CN(C(=O)CC2=C(c3ccccc3)CCC2=O)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C1=O 952857232 RSAALRQONUMRMF-YDZBWFOPSA-N 643.785 2.257 30 10 KEEE COc1ccc2cc1OCCn1cc(nn1)CO[C@@H]1CN(C(=O)Cn3c(C)c(C#N)c4ccccc43)C[C@H]1NC2=O 1615691776 ALODOCPFVOBOJH-YIXXDRMTSA-N 555.595 2.040 30 10 KEEE Nc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)c1 1863927910 HNQVIFQKCZDLAC-DEOSSOPVSA-N 580.575 2.417 30 10 KEEE Cc1cc(S(=O)(=O)NC[C@@H]2CN(C(=O)OC(C)(C)C)CCO2)sc1B1OC(C)(C)C(C)(C)O1 2282838106 ZSBMKUYOOKSFDK-OAHLLOKOSA-N 502.464 2.270 30 10 KEEE COc1ccc([C@@H]2/C(=C(/O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC 107645818 RQSBNYNEDKNSRX-ZCCPQQFYSA-N 573.668 2.098 30 10 KEEE CCN(CC)c1c(/C=N/Nc2nnc(Sc3nc4c(c(=O)n(C)c(=O)n4C)n3C)[nH]2)c(C)nn1-c1ccccc1 253575115 UFSNJAMVGXPPAT-VULFUBBASA-N 562.664 2.026 30 10 KEEE COc1cc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1O 1862743595 PGWGCLYULMKVPU-OAQYLSRUSA-N 513.503 2.228 30 10 KEEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCN2CCOCC2)=C(N)Oc2c1c(C(F)(F)F)nn2C 1864322194 HBFFLAFQEZGZFQ-KRWDZBQOSA-N 507.513 2.147 30 10 KEEE Cc1ccc([C@H](C#N)NC(=O)[C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1 1867683339 PGSHPFZGWFKAIS-KKSFZXQISA-N 504.996 2.169 30 10 KEEE CCOc1cc(/C=N/n2c(SCC(N)=O)nnc2[C@H]2CCCO2)ccc1OCC(=O)N(CC)CC 1874444692 IUWBPHXNTHMNIV-YBNTXHARSA-N 504.613 2.235 30 10 KEEE CC(C)(C)OC(=O)NCCO[C@@H]1CCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282864145 CCFZXLJMZFREGL-MRXNPFEDSA-N 502.464 2.352 30 10 KEEE CN(C)S(=O)(=O)c1cccc(/N=C2/SCCCN2c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1 13149313 JCEXUWHUKLCIOS-WJTDDFOZSA-N 514.633 2.048 30 10 KEEE C=CCn1c(S[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)nc2ccccc21 39915792 IEYOIPREQYDJHM-QCBQRGATSA-N 520.560 2.398 30 10 KEEE CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3ccc(C(=O)OC)cc3)n2N)cc1 104457550 MTMLZQAHDSYRDB-SQAVSUBZSA-N 560.662 2.032 30 10 KEEE CC(C)n1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)n2N)cn1 104460939 ZWHXNUIZEALSHN-XMQIJXBMSA-N 560.710 2.367 30 10 KEEE [N-]=[N+]=Nc1ccc([N+](=O)[O-])c(C(=O)O[C@@H]2[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O[C@H](n3c(N=[N+]=[N-])nc4c(N)ncnc43)[C@@H]2O)c1 215584313 WQKDGRLVQXNEBZ-NFOTXUCKSA-N 738.313 2.028 30 10 KEEE Cc1cc(O)c2c(c1)C(=O)[C@@]13C(=C(O)[C@@H]4[C@H](O)[C@@H]1[C@@H]1[C@H](O)[C@@H]3C(O)=C3C(=O)c5c(O)cc(C)cc5C(=O)[C@@]341)C2=O 1078028570 OYNIPTDPTUSUAY-WAHPJMNOSA-N 542.496 2.011 30 10 KEEE CCNS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3ccc(N(C)C)cc3)n2)cc1 1084328706 JPHXILRARNAOLW-UHFFFAOYSA-N 502.626 2.346 30 10 KEEE CCn1cc(C=NNc2nc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n[nH]2)cn1 1084515322 QILATXANKRMNNZ-UHFFFAOYSA-N 517.641 2.373 30 10 KEEE CC(C)(C)OC(=O)N1CCN([S@@](C)(=O)=NC(=O)c2csnc2B2OC(C)(C)C(C)(C)O2)CC1 2282006073 RJTPNOVLNFCZDJ-XIFFEERXSA-N 500.452 2.148 30 10 KEEE CC1(C)OB(c2ccccc2S(=O)(=O)N[C@@H]2CCOC[C@H]2NC(=O)OCc2ccccc2)OC1(C)C 2282865423 UAYOXXYSFRCFTO-NHCUHLMSSA-N 516.425 2.348 30 10 KEEE CC(C)(C)OC(=O)NCC1(NS(=O)(=O)c2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2)COC1 2282883098 VVBCXGSQIQWBNW-UHFFFAOYSA-N 502.826 2.211 30 10 KEEE CCCCCCCCCCCCCC=C[C@H](O)[C@@H](CO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O)NC(=O)CCCCCCC 2333242429 JUCWRRXMPGRQOG-LRDIUBNKSA-N 749.980 2.091 30 10 KEEE Cc1nn(CCO)c(C)c1/C=N/Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)[nH]1 253571845 PLPYHAYOIAEXHP-IXBOPPFXSA-N 575.721 2.208 30 10 KEEE COCCn1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)[nH]2)cn1 253576679 WCPQAHNPEYIHSI-FQIOEHTJSA-N 561.694 2.245 30 10 KEEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)n[nH]1 1084457721 VPPIZTBRBSOGIG-UHFFFAOYSA-N 679.833 2.248 30 10 KEEE CN1C(=O)COc2cc(NC(=O)NS(=O)(=O)c3ccc(CCNC(=O)c4cccc(C#N)c4)cc3)ccc21 1859002952 YPHCYIUXCAIOOX-UHFFFAOYSA-N 533.566 2.396 30 10 KEEE C=CCNS(=O)(=O)c1ccc2nc(NC(=O)[C@H](CCC(N)=O)NC(=O)OCc3ccccc3)sc2c1 1866117672 ZGHWBNQTXMJYKQ-SFHVURJKSA-N 531.616 2.260 30 10 KEEE CC[C@](C)(NC(=O)c1ccc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1ccc(C#N)cc1 1866907967 CCRXFSHCQHIMJM-IGKIAQTJSA-N 523.659 2.405 30 10 KEEE CCc1cccc(OC[C@H](O)Cn2c(NN=Cc3cc(Br)c(O)c(OC)c3)nc3c2c(=O)n(C)c(=O)n3C)c1 2328618131 MUQIWBMMBQQKRG-QGZVFWFLSA-N 601.458 2.359 30 10 KEEE COc1ccc(NC(=O)CSc2nnc(N/N=C/c3cc(OC)c(OC)c(OC)c3)n2N)cc1OC 20827248 YCKUHBUPBBIAHR-BHGWPJFGSA-N 517.568 2.212 30 10 KEEE C=CCOC(=O)[C@@H]1O[C@H](OC(=O)CC[C@H](C)[C@@H]2CC[C@@H]3[C@H]4[C@@H](O)C[C@@H]5C[C@@H](O)CC[C@@]5(C)[C@H]4CC[C@]23C)[C@@H](O)[C@H](O)[C@H]1O 575627151 NMNJPAKLCVDDJX-AQYQYYIRSA-N 608.769 2.473 30 10 KEEE O=C(CCSc1n[nH]c(NN=Cc2cccs2)n1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 1083913684 UNYVVWLXQCFLRJ-UHFFFAOYSA-N 521.650 2.454 30 10 KEEE Cc1ccc([C@H](C#N)NC(=O)[C@@H](CO)NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(F)cc2)C3=O)cc1 1867730227 RSELBHYGRBFGSF-XZOQPEGZSA-N 500.486 2.407 30 10 KEEE Cc1ccc([C@@H](C#N)NC(=O)[C@H](CO)NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1 1867751304 VLMKNORHTPTWFP-YADHBBJMSA-N 519.023 2.295 30 10 KEEE COc1cc(/C=N/n2c(C)nnc2SCC(=O)NCc2ccco2)ccc1OCCN1CCOCC1 1874531930 JLMJILUVLXQMGO-CVKSISIWSA-N 514.608 2.190 30 10 KEEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3ccccc3F)CC2)CC1 1890928207 TYRMPMXGDFYXDV-VWLOTQADSA-N 534.698 2.016 30 10 KEEE CN1CCN(CC#CCOC2CCN(C(=O)[C@@H](Cc3ccccc3)NC(=O)COc3ccccc3)CC2)CC1 1891394916 LNBCAWPKPVXDEM-GDLZYMKVSA-N 532.685 2.051 30 10 KEEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCN(Cc3nnnn3-c3cccc(F)c3)CC2)[C@H]1c1ccc(C#N)cc1 1892000685 GYYHAIAVGOZNLY-CLJLJLNGSA-N 548.648 2.411 30 10 KEEE CCOP(=O)(OCC)c1c(S(C)(=O)=O)nn(-c2ccnc(C#N)c2)c1I 2080673161 CVGJFYKHQPWITB-UHFFFAOYSA-N 510.250 2.038 30 10 KEEE Cc1sc(CNS(=O)(=O)CCN2C(=O)c3ccccc3C2=O)c(B2OC(C)(C)C(C)(C)O2)c1C 2221900999 PVMOQEPVPGEPIA-UHFFFAOYSA-N 504.439 2.380 30 10 KEEE CCn1cc(B2OC(C)(C)C(C)(C)O2)c(C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)n1 2255831655 ZDZVAYQZGUZEND-UHFFFAOYSA-N 537.467 2.350 30 10 KEEE C[C@H](O)CN(CCNS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1)C(=O)OC(C)(C)C 2282887460 DZQXRPBNPYUSOV-HNNXBMFYSA-N 504.480 2.085 30 10 KEEE C[C@@H](O)CN(CCNC(=O)OC(C)(C)C)S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2285412737 IWVWTLIXQVIQLP-OAHLLOKOSA-N 504.480 2.085 30 10 KEEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1N=Cc1cc(OC)c(O)c(OC)c1 2329011967 DHFAMFABIXYSIF-MRXNPFEDSA-N 504.613 2.226 30 10 KEEE CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C 169289784 LPLVUJXQOOQHMX-BCSDSGMBSA-N 822.942 2.246 30 10 KEEE Cn1ccnc1Sc1ccc(C=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCN(CCO)CC2)cc1[N+](=O)[O-] 1083891097 WEPRWUJUTOMRHN-UHFFFAOYSA-N 590.644 2.132 30 10 KEEE CCNS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3ccc(OC)c(OC)c3)n2)cc1 1083961020 WJGFDJIEQIKKQT-UHFFFAOYSA-N 519.609 2.297 30 10 KEEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n[nH]1 1084549767 CRMQDRCXNHQGKD-UHFFFAOYSA-N 666.790 2.333 30 10 KEEE C=CCn1cc(OCC(=O)NCc2ccc(OC)cc2)c(=O)cc1CN1CCN(c2ccccn2)CC1 1870648273 QHQXMBWYXJPCME-UHFFFAOYSA-N 503.603 2.455 30 10 KEEE C#CCOCCOCCOCCOCCOCCOCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C 2080389410 ULIOMDKSUGRTNN-MEEYNGGZSA-N 760.951 2.350 30 10 KEEE CC1=C[C@H]2O[C@@H]3C[C@@H](OC(=O)C=CC=C[C@H](OCCC4=CC(=O)OC4)[C@@H](C)O)[C@@](C)([C@]34CO4)[C@@]2(CO)CC1 2297748725 JGIYRVDWRBKREW-TWUMOAROSA-N 530.614 2.315 30 10 KEEE CC(=O)O[C@@H]1[C@@H](OC(C)=O)O[C@](COCc2ccccc2)(COS(C)(=O)=O)[C@@H]1OCc1ccccc1 165111855 DZNOYTCPAYPNAK-FQUZAXHOSA-N 522.572 2.355 30 10 KEEE 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\OCOCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O 1070093669 HPSZFRAOTAULNG-UYRIKJOBSA-N 867.084 2.184 30 10 KEEE CC(C)[C@@H](C(=O)Nc1c(C#N)nnn1Cc1cc([N+](=O)[O-])cc2c1OCOC2)N1C(=O)c2ccccc2C1=O 1870107459 JRKFFZJUJYOTSD-FQEVSTJZSA-N 531.485 2.232 30 10 KEEE CO[C@H]1CN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)sc2C)C[C@H]1NC(=O)OC(C)(C)C 2282836577 LWPILPYODPTPPU-CABCVRRESA-N 502.464 2.268 30 10 KEEE O=C(CCCCCNC(=O)CCCCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21)NCCCCCC(=O)ON1C(=O)CCC1=O 159224595 UIHQNXWSOQGALQ-OVMXQCPESA-N 680.869 2.349 30 10 KEEE 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\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O 575447946 RXZBMPWDPOLZGW-LBRYDAMFSA-N 837.058 2.210 30 10 KEEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(CCO)CC2)=C(N)Oc2c1c(CC)nn2CC(C)C 1865230788 XMHXMZLFERJOFJ-HSZRJFAPSA-N 509.651 2.497 30 10 KEEE CCCCn1c(N2CCN(C)CC2)c(C=C2SC(=S)N(CCC(=O)O)C2=O)c(C)c(C#N)c1=O 2314460140 SLQHWWQJUIZBDM-UHFFFAOYSA-N 503.650 2.256 30 10 KEEE C#CCOCCOCCOCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C 2333328818 VAUAWSOCVFFOPH-WWPJHQMMSA-N 628.792 2.301 30 10 KEEE COC(=O)c1cc(NC(=S)/N=C(/NCCc2ccc(S(N)(=O)=O)cc2)Nc2nc(C)cc(C)n2)cc(C(=O)OC)c1 104079997 ZMJUWNRWKXWXOL-UHFFFAOYSA-N 599.695 2.311 30 10 KEEE Cc1ccc(S(=O)(=O)OC[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@@H]2O)cc1 198687864 ORNJEIYICYPRDK-LMYCIYFBSA-N 528.601 2.020 30 10 KEEE COc1ccc(NC(=O)C[C@H]2S/C(=N\N=C(C)c3ccc(S(=O)(=O)N4CCOCC4)cc3)NC2=O)cc1 254444296 FVCWIVJMKDPURZ-OAQYLSRUSA-N 545.643 2.057 30 10 KEEE O=C(O)CCNC(=O)c1ccc(N=NC2=CC(=NNc3ccc(C(=O)NCCC(=O)O)cc3)C(=O)C(C(=O)O)=C2)cc1 606517202 OBGFTRGDBBTTFV-UHFFFAOYSA-N 576.522 2.125 30 10 KEEE CO[C@H]1C[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)O[C@@H](C)[C@@H]1O 1857624719 XQCGNURMLWFQJR-IDDPUNSVSA-N 548.673 2.433 30 10 KEEE CC[C@H](NC(=O)c1ccc(N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1ccc(C#N)cc1 1866907825 AJDNZECDCDUTCO-RPWUZVMVSA-N 509.632 2.014 30 10 KEEE Cn1cc(C(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)c(B2OC(C)(C)C(C)(C)O2)n1 2255826737 RNLOCNKLKQTPJL-UHFFFAOYSA-N 537.467 2.211 30 10 KEEE CC1(C)OB(c2csc(S(=O)(=O)N[C@H]3CCOC[C@H]3NC(=O)OCc3ccccc3)c2)OC1(C)C 2267714397 XNKUCDSHSUUQEO-RBUKOAKNSA-N 522.454 2.410 30 10 KEEE CC(C)(C)OC(=O)N1CC[C@](O)(CCNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282848465 NSSWNHJOXNADHU-OAQYLSRUSA-N 502.464 2.088 30 10 KEEE Cc1cccc(OC[C@@H](O)Cn2c(NN=Cc3cc(O)ccc3Br)nc3c2c(=O)n(C)c(=O)n3C)c1 2327754147 JHOZYUGYGWHYEN-KRWDZBQOSA-N 557.405 2.096 30 10 KEEE COc1ccc(C=NNc2nc3c(c(O)nc(=O)n3C)n2C[C@@H](O)COc2ccccc2Cl)cc1OC 2328616138 OSHHAJTXZROBHU-OAHLLOKOSA-N 528.953 2.392 30 10 KEEE C=CCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21 101068362 BDODSKCCJVQFFH-URAOTHONSA-N 593.658 2.152 30 10 KEEE CC(C)n1cc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)[nH]2)cn1 104456379 GOTWFIDLJDDFFL-YDZHTSKRSA-N 547.667 2.170 30 10 KEEE 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 215691052 RCWVEPXGBNOHJW-ROUUACIJSA-N 503.453 2.364 30 10 KEEE C=C1[C@H](O)C[C@H](OC(C)=O)[C@]2(C)[C@H](OC(=O)c3ccccc3)[C@H](O)C3=C(C)[C@H](O)C[C@]3(C(C)(C)O)[C@H](OC(C)=O)[C@H]12 257773526 ZJRNRUMUBVLZKF-IYNWRTCHSA-N 572.651 2.232 30 10 KEEE C=CCN(CC=C)C(=O)[C@@H](CCC)NC(=O)c1ccc(N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1 1868812297 XLLHXLBCSLITEX-DNQXCXABSA-N 502.681 2.095 30 10 KEEE COc1ccc(N2CCN(C(=O)c3nonc3OCC(=O)Nc3sc4c(c3C#N)CCC4)CC2)cc1 1872678718 IOMMHVLXRMAWLA-UHFFFAOYSA-N 508.560 2.480 30 10 KEEE COc1cc(OC)c(OC)cc1/C=N/n1c(CNC(C)=O)nnc1SCC(=O)NC1CCCCC1 1874433924 DUJKCRNTSVYQTP-BRJLIKDPSA-N 504.613 2.363 30 10 KEEE C[C@@H](c1nscc1B1OC(C)(C)C(C)(C)O1)N(C)S(=O)(=O)CCN1C(=O)c2ccccc2C1=O 2066527127 PQRVNKRZBDAIJY-AWEZNQCLSA-N 505.427 2.061 30 10 KEEE CC(C)(C)OC(=O)N[C@@](C)(CO)CNS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2267703868 DBOZJHUVEXOCSJ-LJQANCHMSA-N 510.871 2.255 30 10 KEEE CC1(C)OB(c2ccc(S(=O)(=O)N[C@@H]3CCOC[C@H]3NC(=O)OCc3ccccc3)s2)OC1(C)C 2267713988 GYOSRPTYTXYUKU-QZTJIDSGSA-N 522.454 2.410 30 10 KEEE 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(=O)CC)CC(=O)O[C@H](C)C[C@@H]4O[C@H]4C=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 725391385 OZGQRNGTTNYEIQ-SZMXLEPYSA-N 844.005 2.369 30 10 KEEE COc1cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCCNC=O)cc(Br)c1O 1862570575 NFMJOPSDIFPUFC-SFHVURJKSA-N 504.337 2.460 30 10 KEEE CC(C)(NC(=O)c1ccc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1ccccc1C#N 1866903905 ZXQHGVYTRSTHEI-QFIPXVFZSA-N 509.632 2.014 30 10 KEEE N#Cc1c(NC(=O)COc2cn(Cc3ccccc3)c(CN(CCO)CCO)cc2=O)sc2c1CCC2 1870324144 XBHZQUSFXITFBG-UHFFFAOYSA-N 522.627 2.123 30 10 KEEE C=CCn1cc(OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)cc1CN(CCO)CCCC 1870598781 VJPSZSLZJKOPEL-UHFFFAOYSA-N 523.634 2.444 30 10 KEEE CCCNC(=O)CSc1nnc([C@H]2CCCO2)n1/N=C/c1ccc(OCCN2CCOCC2)c(OC)c1 1874444753 KCMILRZOXFNKEM-ADIMLFFHSA-N 532.667 2.350 30 10 KEEE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NS(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2255804096 YWVIAHQYNCGVQN-UHFFFAOYSA-N 576.547 2.280 30 10 KEEE CC(C)(C)OC(=O)N1CCC[C@](CO)(NS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282338226 QCVIOCRESXFVNA-NRFANRHFSA-N 502.464 2.088 30 10 KEEE CN([C@]1(CNC(=O)OC(C)(C)C)CCOC1)S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282852286 NGOWCUPKQKAXTB-NRFANRHFSA-N 502.464 2.352 30 10 KEEE C=CCOC(=O)c1sc(NC(=O)Cn2cnc3sc(C(=O)OCCOC)c(C)c3c2=O)nc1C 19649283 LFLLPBGPYLULSS-UHFFFAOYSA-N 506.562 2.316 30 10 KEEE COc1ccc(/C=N/Nc2nnc(SCC(=O)NCc3nnc(C(C)C)o3)[nH]2)cc1OCn1cccn1 253571683 PGXDJLCKRLKDBZ-YSURURNPSA-N 526.583 2.407 30 10 KEEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(NCCC(=O)NCc3nc(C)no3)C[C@H]1C)C2=O 1615243189 CYKAGNWWRPACFZ-QVQLBTGDSA-N 504.927 2.151 30 10 KEEE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NC(=O)c2ncncc2B2OC(C)(C)C(C)(C)O2)C1 2272034422 UZIKWDPRVZMJNC-UHFFFAOYSA-N 547.462 2.362 30 10 KEEE Cc1cc(C(=O)N2CCS(=O)(=O)CCN2C(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282114103 XUDSRNUYSPRZIL-UHFFFAOYSA-N 500.448 2.378 30 10 KEEE C/C(=N\Nc1nc(SCCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n[nH]1)c1ccc2c(c1)OCO2 20834374 NHWOSTIRQBUYHH-WYMPLXKRSA-N 503.566 2.138 30 10 KEEE CCNS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(N/N=C/c3ccccc3[N+](=O)[O-])n2)cc1 59844177 LRUDAKFQNLYBIF-RGVLZGJSSA-N 504.554 2.188 30 10 KEEE CS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)o1 207986321 VDRVTXIIMQOZPR-BOPFTXTBSA-N 521.349 2.384 30 10 KEEE 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@]1(C)O 253752358 KYTWXIARANQMCA-MSYFMORZSA-N 748.952 2.047 30 10 KEEE C=CC[C@@H](NC(=O)[C@@H](CCS(C)(=O)=O)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 757328581 AWAWPHUWTSJVSR-FGZHOGPDSA-N 500.573 2.474 30 10 KEEE Nn1c(NN=Cc2cc([N+](=O)[O-])ccc2O)nnc1SCC(=O)Nc1ccc(I)cc1 1084097618 VAKANWRJUFCSRJ-UHFFFAOYSA-N 554.330 2.387 30 10 KEEE COCCn1cc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)n[nH]2)cn1 1084458228 NGABLHPDTYRAOP-UHFFFAOYSA-N 561.694 2.389 30 10 KEEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(NCc3noc([C@@H]4CCC(=O)N4)n3)C[C@H]1C)C2=O 1615245930 KAHHMZOYJTZOQM-UIIAUMRVSA-N 502.911 2.288 30 10 KEEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(O)c([N+](=O)[O-])c2)cc1F 1862642804 INXFLYKQMVCSHY-NRFANRHFSA-N 501.467 2.359 30 10 KEEE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NC(=O)c2n[nH]cc2B2OC(C)(C)C(C)(C)O2)C1 2259430295 BXAXUXHZLTVBND-UHFFFAOYSA-N 535.451 2.295 30 10 KEEE CC1(C)OB(c2csc(S(=O)(=O)N[C@H]3CCOC[C@@H]3NC(=O)OCc3ccccc3)c2)OC1(C)C 2267714394 XNKUCDSHSUUQEO-OALUTQOASA-N 522.454 2.410 30 10 KEEE C#CCNC(=O)O[C@H](C)c1cc(OC)c(OCCCC(=O)NCCOCCOCCOCCNC(=O)CCCC[C@H]2SC[C@@H]3NC(=O)N[C@H]32)cc1[N+](=O)[O-] 642895271 HRHZIAGPIYYJMG-SUOSBSFVSA-N 780.898 2.191 30 10 KEEE CC1=C2C(=O)[C@@H]3[C@H](CC=C4C[C@H](O[C@@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]43C)[C@H]2CC[C@@]12O[C@H]1C[C@@H](C)CN[C@@H]1[C@@H]2C 1565535637 HYDDDNUKNMMWBD-HUOJSXDQSA-N 587.754 2.005 30 10 KEEE CC(C)(C)OC(=O)N1CCO[C@H](CCNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282854065 MZIKBTLOLHWVAU-OAHLLOKOSA-N 502.464 2.352 30 10 KEEE COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1NS(=O)(=O)CCCN1C(=O)c2ccccc2C1=O 704309865 KBHFSIRWXAGESX-UHFFFAOYSA-N 500.382 2.422 30 10 KEEE Cc1nn(C(C)C)c(C)c1C=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)n[nH]1 1083930962 JGPLZBFKDJRGNB-UHFFFAOYSA-N 574.737 2.312 30 10 KEEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C\Nc3ccc(N(CC(N)=O)S(C)(=O)=O)cc3)C(=O)C[C@@H]1C)C2=O 1615246997 QGIAOUNTTCANBS-GWRKYCTOSA-N 592.026 2.096 30 10 KEEE CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]2O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C 1857741790 LPLVUJXQOOQHMX-WSQRTMSLSA-N 822.942 2.246 30 10 KEEE C[C@@H](C(=O)NCc1ccc(S(=O)(=O)NC(=O)Nc2cccc(C#N)c2)cc1)N1C(=O)c2ccccc2C1=O 1858670568 YRCIJBKEGSBPAS-INIZCTEOSA-N 531.550 2.370 30 10 KEEE C=CCOc1ccccc1[C@H]1C(C(=O)NC23CC4CC(CC(C4)C2)C3)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865726980 CHKBKUQDHUOSGG-DVNCLORBSA-N 518.614 2.428 30 10 KEEE C=CCN1C(=O)/C(=N\NC(=S)Nc2ccccc2CC)c2cc(S(=O)(=O)N3CCOCC3)ccc21 3037223 JKAPYQCLXDYMEG-ROMGYVFFSA-N 513.645 2.493 30 10 KEEE CN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21 101068525 YDLWKNZIWGLLJO-HKBQPEDESA-N 608.717 2.292 30 10 KEEE CN1CCOc2ccc(C(=O)C3=C(O)C(=O)N(c4ccc(S(N)(=O)=O)cc4)[C@H]3c3ccccn3)cc21 170353400 KFBFNYJAWLAGHY-QFIPXVFZSA-N 506.540 2.341 30 10 KEEE C=CCn1c(=NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2cc(S(N)(=O)=O)ccc21 254304439 XMPQYQPZHGAHCE-UHFFFAOYSA-N 520.658 2.452 30 10 KEEE C/C(=C\[C@@H](O)[C@H]1OC1(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[C@]12C 257506980 OUICDHFBMJCDTL-NZQWUNPESA-N 652.866 2.283 30 10 KEEE endogenous,in-man CN(C)c1ccc([N+](=O)[O-])cc1C=Nc1ccc(N2CCOCC2)c(S(=O)(=O)N2CCOCC2)c1 1084427775 UIASIDKCVYBYNW-UHFFFAOYSA-N 503.581 2.269 30 10 KEEE Cc1nn(CCO)c(C)c1C=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)NC3CCCCC3)cc2)n[nH]1 1084628900 JJZMBMORNGDMIX-UHFFFAOYSA-N 575.721 2.398 30 10 KEEE C=CCOC(=O)C1=C(C)N=c2sc(=C3C(=O)N(C)c4ccccc43)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 1772721430 ANMCXUGBFPXMRJ-DEOSSOPVSA-N 559.600 2.245 30 10 KEEE COC(=O)c1ccc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1 1862561410 PPDOWTQKQFYBME-JOCHJYFZSA-N 521.551 2.481 30 10 KEEE CC(C)OC(=O)c1ccc(Cn2nnc(C#N)c2NC(=O)c2ccc(N3C[C@@H](C(=O)O)CC3=O)cc2)cc1 1870109165 LMCYLEDUYUFQLG-IBGZPJMESA-N 516.514 2.453 30 10 KEEE CC(C)(C)OC(=O)N[C@](C)(CO)CNS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2282832881 STEMWPRATVEDCD-NRFANRHFSA-N 504.842 2.193 30 10 KEEE CN(C)S(=O)(=O)c1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1 2296154518 HFWICRKQNUQMMJ-HSZRJFAPSA-N 531.606 2.220 30 10 KEEE CCCCn1c(N2CCOCC2)c(/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 100996269 YLZXEQZELPJXOE-PUMYGXPMSA-N 536.701 2.053 30 10 KEEE COc1ccc(CNC(=O)CSc2nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3N(C)C)n2N)cc1 253562693 DOLZTDWPCSVFKZ-RWPZCVJISA-N 534.650 2.415 30 10 KEEE CN1CCN(C(=O)CSc2nnc(N/N=C/c3cc(Br)cc(Br)c3O)[nH]2)CC1 253565366 HQNBBVMLWVXXPV-UFWORHAWSA-N 533.250 2.347 30 10 KEEE 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)N1CCC[C@@H]1C(=O)O 1565537158 GIZFZIKMEJJING-JYOZXCKFSA-N 557.640 2.397 30 10 KEEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)OCCC)cn1CCc1ccc(S(N)(=O)=O)cc1 1870333698 XXCMQPJWSNOAQI-UHFFFAOYSA-N 503.621 2.244 30 10 KEEE C=CCN1C(=O)C(C)(C)COc2ccc(NC(=O)CNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc21 1892225971 PUCWGIFFJDDGJJ-UHFFFAOYSA-N 556.641 2.014 30 10 KEEE CC1(C)OB(c2nc(NS(=O)(=O)CCCN3C(=O)c4ccccc4C3=O)ccc2Cl)OC1(C)C 2224189082 VLZZBSIMKQPTDZ-UHFFFAOYSA-N 505.789 2.462 30 10 KEEE CC(C)(C)OC(=O)N1CCC[C@@](O)(CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282862963 KZPLOBUMROQYTP-OAQYLSRUSA-N 502.464 2.088 30 10 KEEE COc1ccc(CCc2nnc(SCC(N)=O)n2N=Cc2cc3c(cc2[N+](=O)[O-])OCCO3)cc1OC 2326183242 FBRXURCDPASMDQ-UHFFFAOYSA-N 528.547 2.220 30 10 KEEE Cn1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)[nH]2)cn1 104445670 BEORUISOJKVYCG-BRJLIKDPSA-N 551.658 2.462 30 10 KEEE Cc1nn(C(C)C)c(C)c1/C=N/Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)[nH]1 104451689 KWNBWOBYEQZWKR-ZMOGYAJESA-N 561.694 2.397 30 10 KEEE Cc1cc(C)c(C#N)c(SC2=C(N3C[C@H](C)O[C@@H](C)C3)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2=O)n1 526694786 OJKVNCFFWYZBGN-HOTGVXAUSA-N 527.628 2.204 30 10 KEEE C#CCNC(=O)O[C@H](C)c1cc(OC)c(OCCCC(=O)NCCOCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]23)cc1[N+](=O)[O-] 642895272 HRHZIAGPIYYJMG-ZWEACXGOSA-N 780.898 2.191 30 10 KEEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)Nc3ccc(S(N)(=O)=O)cc3O)C(=O)[C@]12C 1615242882 KSJKCWYNZWNRMH-AFAPPVNZSA-N 514.512 2.034 30 10 KEEE Nc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc3c(c2)OCCO3)c1 1862561579 QYWIIFYAWVZYEF-QHCPKHFHSA-N 521.551 2.466 30 10 KEEE C=CCOC(=O)c1sc(NC(=O)COc2nonc2CC(=O)Nc2ccc(N(C)C)cc2)nc1C 1872664569 IGJNTMNOUFGUFZ-UHFFFAOYSA-N 500.537 2.442 30 10 KEEE CC(C)[C@H](C#N)CS(=O)(=O)Nc1c(I)ncnc1I 2121031226 PCPSPYWXHLCKNN-SSDOTTSWSA-N 506.107 2.223 30 10 KEEE CC(C)(C)OC(=O)N[C@@H]1C[C@@]2(NS(=O)(=O)c3cc(B4OC(C)(C)C(C)(C)O4)cs3)CO[C@@H]1C2 2359273478 ABUZBZBRIKJVCK-PZPWOCDFSA-N 500.448 2.150 30 10 KEEE C=CCN1C(=O)[C@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21 101075839 FXCFKFVLHLGXIU-JGCGQSQUSA-N 620.728 2.459 30 10 KEEE COCCN1C(=O)C(=O)/C(=C(\O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 102556877 FUSSCEUZVFNMDZ-AGGMBTAESA-N 534.587 2.031 30 10 KEEE 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@@]1(C)O 504290477 KYTWXIARANQMCA-QXKNRMGYSA-N 748.952 2.047 30 10 KEEE C=C1C(=O)[C@@]23C[C@H]1[C@H](O)[C@H](OC(C)=O)[C@@H]2[C@@]1(C)[C@@H](C[C@@H]3OC(C)=O)C(C)(C)[C@@H](OC(C)=O)C[C@H]1OC(C)=O 2053649378 UHAGZLPOLNCLEQ-GHOUBEERSA-N 534.602 2.292 30 10 KEEE CO[C@H]1C=CC=C(C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(=N)O)C2=O 2069593979 KUFRQPKVAWMTJO-DVEJDJICSA-N 616.756 2.327 30 10 KEEE CN(CCN(Cc1ccccc1)S(=O)(=O)c1c(B2OC(C)(C)C(C)(C)O2)nnn1C)Cc1ccccc1 2247876841 XARWWOFSQZMOTK-UHFFFAOYSA-N 525.484 2.437 30 10 KEEE COc1ccc(N2C[C@@H](c3nnc(SCC(N)=O)n3N=Cc3cccc(OC)c3OC)CC2=O)cc1 2325880548 DFHUCPRPDFHBQB-INIZCTEOSA-N 510.576 2.284 30 10 KEEE CC[C@H]1OC(=O)C[C@@H](OC(C)=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC 2333209502 SXJMWODQOMKONK-RSGQCXGESA-N 958.149 2.404 30 10 KEEE CCCCCCCCCC[C@@H]1CC23CC1(C2)[C@@]1(C3)CC23COC(=O)C(O)(O)C(O)(O)C(O)(O)C1(C2)C3 100107325 XUEBMKSAZLJQFN-GBOHWCEMSA-N 508.652 2.464 30 10 KEEE 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)NCCCCC(=O)O 504557916 WLDUSSQBJHWPJZ-WNBZKOIHSA-N 559.656 2.260 30 10 KEEE C=C1C(=O)[C@@]23C[C@H]1[C@H](O)[C@H](OC(C)=O)[C@@H]2[C@]1(C)[C@H](OC(C)=O)C[C@H](OC(C)=O)C(C)(C)[C@H]1C[C@@H]3OC(C)=O 2053649381 UHAGZLPOLNCLEQ-WPPAGGIHSA-N 534.602 2.292 30 10 KEEE CN(C)CCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccc(Cl)cc1 2296113925 DVZDRFUMCKHWHX-QFIPXVFZSA-N 534.034 2.344 30 10 KEEE CN(C)S(=O)(=O)c1ccc(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1 102532948 SISGNEIXWVTLFV-VFJWVMJUSA-N 534.034 2.344 30 10 KEEE COCCN1CC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H]2CN(C(=O)c3cccc(C#N)c3)C[C@@H]2c2cccc(c2)OCC(=O)N[C@@H](CC(C)C)C1=O 1615709522 QEFKMNWRHSZNCJ-NDLNHBFLSA-N 722.843 2.408 30 10 KEEE COC(=O)C(C)=C1C(=O)[C@H](O)[C@]2(C)C3=C(C[C@@H]4[C@]5(OC(=O)C(CO)=C5C[C@@H]5[C@H](COC(C)=O)[C@@H]6C[C@@H]6[C@]45C)[C@H]13)[C@H]1C[C@@H]12 2053638988 UEHIWILSQZCXQY-WFPYVZAISA-N 578.658 2.448 30 10 KEEE COCCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(O)c(OC)c1 2297744162 ZFYITBZHZJDTQA-OAQYLSRUSA-N 504.561 2.109 30 10 KEEE C/C(=N/N=C/c1cc(I)cc(I)c1O)c1nnn(-c2nonc2N)c1C 97997106 IZAORTVFUQBFLK-HNPFFCTESA-N 578.112 2.299 30 10 KEEE O=C1C[C@](C(=O)O)([C@@H]2CC=CNC[C@@H]2NC(=O)c2ccc(O)cc2)C=C(O)/C1=C(/O)c1c(O)cccc1C(=O)O 111491092 AAHDJEGSJGYRGS-BBQOPECHSA-N 550.520 2.473 30 10 KEEE C=CCOCC(C)(COCC=C)C(=O)NCCOCCOCCNC(=O)C(C)(COCC=C)COCC=C 242701507 WGBZSIAMKWTSSG-UHFFFAOYSA-N 540.698 2.075 30 10 KEEE Cc1cc(C)c(C#N)c(SC2=C(N3CCN(CCO)CC3)C(=O)N(c3ccc(F)c(F)c3F)C2=O)n1 526696777 NSBTUPPVPYZDFV-UHFFFAOYSA-N 517.533 2.474 30 10 KEEE COc1cc(C=NNc2nnc(SCC(=O)NCCc3ccc(F)cc3)n2N)cc(OC)c1OC 1084197409 DCKTUPZWRJSHGK-UHFFFAOYSA-N 503.560 2.054 30 10 KEEE CCC[C@@H](NC(=O)c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1)C(=O)Nc1cccc(C#N)c1 1866647752 NNXRENWEVLWRRM-NHCUHLMSSA-N 503.602 2.056 30 10 KEEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCC)c(CN3CCN(C)CC3)cc2=O)nc1C 1870322840 ABEVBGYLLCTOEX-UHFFFAOYSA-N 503.625 2.131 30 10 KEEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)NCCc2ccccc2)cn1CCCN1CCOCC1 1870525071 ZHLHIIRJZCWHOW-UHFFFAOYSA-N 508.663 2.482 30 10 KEEE COC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)c(C(N)=O)c1C 9472336 LPIGBYGCGHWFRN-UHFFFAOYSA-N 503.562 2.012 30 10 KEEE O=C(C[C@H](Cc1ccccc1)NC(=O)C[C@@H](Cc1ccc(O)c(I)c1)C(=O)O)NO 111450549 SPYDLFCJSOZVCF-CVEARBPZSA-N 526.327 2.253 30 10 KEEE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C2=C(C)C(=O)[C@@]1(C)O2 169735174 COGYQPKBENVFFL-FLKWWHEYSA-N 699.879 2.446 30 10 KEEE COc1ccc(O)c(C=NNc2nc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n[nH]2)c1 1084293972 WXUOHTNMDDUJRV-UHFFFAOYSA-N 561.646 2.107 30 10 KEEE CCCCCCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(OC)c(OC)c1 1865724016 YBUQZOHMTYMADN-LJQANCHMSA-N 500.596 2.273 30 10 KEEE C=CCN=c1nc(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)[nH]c(=Nc2ccc(OC)c([N+](=O)[O-])c2)[nH]1 1871706533 HGHGZTCYMMTENK-UHFFFAOYSA-N 507.511 2.209 30 10 KEEE COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)N2CCC(COc3cc(C#N)ccn3)CC2)cc1 1892089395 XNLTZNBFLLZXLL-UHFFFAOYSA-N 516.620 2.168 30 10 KEEE CC(C)(C)OC(=O)N=S1(=O)CC2(CN(S(=O)(=O)c3cc(B4OC(C)(C)C(C)(C)O4)cs3)C2)C1 2282335446 PRDKWIZPJWJWPC-UHFFFAOYSA-N 518.488 2.455 30 10 KEEE CC(C)(C)OC(=O)NCCO[C@H]1CCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282864142 CCFZXLJMZFREGL-INIZCTEOSA-N 502.464 2.352 30 10 KEEE C=CCN(CC=C)c1nc(NC(=O)C=Cc2ccc(OC(C)=O)c(OC)c2)n([C@@H]2CCS(=O)(=O)C2)n1 2331675559 AIHKIYKBKAZCSI-LJQANCHMSA-N 515.592 2.402 30 10 KEEE COC(=O)c1ccc(/C=N/Nc2nnc(SCC(=O)Nc3sc4c(c3C(=O)OC)CCC4)n2N)cc1 104457709 QPEOMLDIHYFBLU-YSURURNPSA-N 529.604 2.292 30 10 KEEE COC(=O)[C@@H]1O[C@H](Oc2ccc([C@@H](C#N)C3(O)CCCCC3)cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 253614119 NYWMHDNYLGDOGH-CDKMICGHSA-N 547.557 2.061 30 10 KEEE C=C1[C@@H]2[C@H](OC(C)=O)[C@@]3(C(C)(C)O)C[C@@H](O)C(C)=C3[C@@H](O)[C@@H](OC(=O)c3ccccc3)[C@@]2(C)[C@@H](OC(C)=O)C[C@H]1O 257773525 ZJRNRUMUBVLZKF-GEWQACIFSA-N 572.651 2.232 30 10 KEEE CCC[C@H](NC(=O)c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1)C(=O)Nc1ccc(C#N)cc1 1866649179 UPCJUAIQVYHWDR-RTWAWAEBSA-N 503.602 2.056 30 10 KEEE Cc1ccc([C@@H](C#N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)c2ccc3c(c2)C(=O)N(CC(=O)O)C3=O)cc1 1867648210 DSERIJPDXMBCIF-DNQXCXABSA-N 540.532 2.103 30 10 KEEE CC(C)(C)OC(=O)N[C@]1(CO)CCCN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282418253 NFYLVLCQLXRWHC-OAQYLSRUSA-N 502.464 2.088 30 10 KEEE COC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)c1C 2296925612 PZZYOXYCJHSFHS-NRFANRHFSA-N 512.519 2.080 30 10 KEEE CC[C@@H]1C[C@@H]2C[C@H]3[C@H](C(=O)C[C@H]4C=CC(O)=C5C(=O)N[C@@H](C5=O)[C@@H](O)CCNC(=O)C=CC[C@H]43)[C@H]2[C@@H]1C 1616183728 GXFBXYRIFPTSTH-LDNUKUOOSA-N 510.631 2.389 30 10 KEEE biogenic COc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCO)ccc1OCCN1CCOCC1 1863966946 CBBVRVHMTYDHFX-DEOSSOPVSA-N 541.557 2.275 30 10 KEEE Cc1c(C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)nn(C)c1B1OC(C)(C)C(C)(C)O1 2255535410 VDVXFCOQCIKIFK-UHFFFAOYSA-N 537.467 2.176 30 10 KEEE CC1(C)OB(c2cscc2S(=O)(=O)N[C@@H]2CCOC[C@H]2NC(=O)OCc2ccccc2)OC1(C)C 2267729876 QTVGFRJBCBKKFX-RTBURBONSA-N 522.454 2.410 30 10 KEEE CC(C)(C)OC(=O)NC[C@@H]1C[C@@H](F)CN1S(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2282498662 HLEVSHROCIGMHK-KGLIPLIRSA-N 505.443 2.209 30 10 KEEE COC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1C 2297057209 SDVCCNJQDMFPDB-JOCHJYFZSA-N 526.546 2.470 30 10 KEEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C(=C(C)NC3CCN(S(C)(=O)=O)CC3)C(=O)C[C@H]1C)C2=O 2297730979 QUWXGIYMBZEURE-YYUOZPCZSA-N 541.022 2.137 30 10 KEEE C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2ccc(OC)c(OC)c2)C(C(=O)OC)=C(C)N=3)c2ccccc21 623983 RVPWDRSNYKCPON-AYWGPLOBSA-N 531.590 2.328 30 10 KEEE Nn1c(N/N=C/c2c(O)ccc3ccccc23)nnc1SCCC(=O)Nc1ccc2c(c1)C(=O)NC2=O 20916857 QDTXOULSTQVBGX-RPPGKUMJSA-N 516.543 2.301 30 10 KEEE COc1ccc(OC)c([C@@H]2/C(=C(/O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCN2CCOCC2)c1 102514016 FSWDNKVDNPEJTD-FOSWXRMZSA-N 506.559 2.414 30 10 KEEE O=C(CCSc1nnc(N/N=C/c2ccccc2O)[nH]1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 104435241 OGPWVDMRKPDPEY-HZHRSRAPSA-N 531.620 2.098 30 10 KEEE Nn1c(N/N=C/c2cccc(O)c2)nnc1SCCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 104458205 BWRQXYKQECHFDR-BUVRLJJBSA-N 530.636 2.049 30 10 KEEE CN1CCOc2ccc(C(=O)C3=C(O)C(=O)N(c4ccc(S(N)(=O)=O)cc4)[C@H]3c3cccnc3)cc21 170356527 AUMUTFIVTQVTKD-QFIPXVFZSA-N 506.540 2.341 30 10 KEEE Cc1ccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)n[nH]2)cc1 1084474230 OMDQPZPFZCZMER-UHFFFAOYSA-N 528.664 2.226 30 10 KEEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCC(OCC#CCN3CCN(C)CC3)CC2)[C@@H]1c1ccc(C#N)cc1 1890405925 PKADSZFVEBOOPP-WUFINQPMSA-N 537.730 2.210 30 10 KEEE CO[C@@H]1C[C@@H](CNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)N(C(=O)OC(C)(C)C)C1 2282884062 JIUKBVXTNXMJPF-LSDHHAIUSA-N 502.464 2.350 30 10 KEEE O=C(CCSc1n[nH]c(NN=Cc2ccccc2[N+](=O)[O-])n1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 1083862212 ZQOGDQAEYDBAJT-UHFFFAOYSA-N 560.618 2.301 30 10 KEEE CC(=NNc1nc(N2CCOCC2)nc(N2CCOCC2)n1)c1ccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1 1084520664 NWOCEOXDICKZHO-FGZHOGPDSA-N 534.621 2.061 30 10 KEEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C\Nc3ccc(C(=O)N4CCNC(=O)C4)cc3)C(=O)C[C@@H]1C)C2=O 1615242868 HKYPJFSMZJRQSR-VGHOZYROSA-N 567.982 2.417 30 10 KEEE COc1cc([C@H](CC(=O)N[C@H](C)C(=O)NCc2cc(=O)n(C)c(=O)n2C)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@@H](C)CC2=O)ccc1O 1615247915 LYKKIJWRDMPHHD-SDUXZWKPSA-N 755.177 2.199 30 10 KEEE C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@H]3C(=O)Oc1c(OC)cc(C=O)cc1OC 1616047201 QHHMKADWPGQQNA-JCQHEPDPSA-N 510.539 2.378 30 10 KEEE C=CCN(CC=C)c1nc(=NCc2ccc(OC)c(OC)c2)nc(Nc2ccc(S(N)(=O)=O)cc2)[nH]1 1871508376 ZFYRICXVNPFHML-UHFFFAOYSA-N 511.608 2.492 30 10 KEEE CN(C)CCN(CCNC(=O)OC(C)(C)C)S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282341187 OZEDATCSCQSAIN-UHFFFAOYSA-N 503.496 2.124 30 10 KEEE CC(C)(C)OC(=O)N[C@H](CO)CNS(=O)(=O)c1c(Cl)cc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2282489052 CLUBOEXEMAECDA-ZDUSSCGKSA-N 525.260 2.457 30 10 KEEE COc1cc(C=Nn2c(SCC(N)=O)nnc2-c2cccs2)ccc1OCCN1CCOCC1 2330566917 XODNWGQJBMVVJN-UHFFFAOYSA-N 502.622 2.186 30 10 KEEE Cc1cc(C)nc(N/C(=N/C(=S)NC[C@@H]2CCCO2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1 14161020 SLCBQKMSRVATOW-FQEVSTJZSA-N 511.652 2.461 30 10 KEEE CCCN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2CCCOC)c2ccccc21 101075652 XKPMLOAAFKPLQJ-LJAQVGFWSA-N 583.663 2.233 30 10 KEEE O=C1N[C@H](Cc2ccccc2)C(=O)N2CCCC[C@@H]2C(=O)N[C@H](CCCCCC(=O)[C@H]2CO2)C(=O)N[C@@H]1Cc1ccccc1 257430778 GXVXXETYXSPSOA-FZFMXQKPSA-N 602.732 2.239 30 10 KEEE COc1ccc(OC)c(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N3CCN(CCO)CC3)C2=O)c1 526694848 TVYPXWJIXXJPTO-UHFFFAOYSA-N 523.615 2.074 30 10 KEEE 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@@]1(C)O 1082860989 KYTWXIARANQMCA-RSMKHFCYSA-N 748.952 2.047 30 10 KEEE COc1cc(C=NNc2nc(SCCC(=O)Nc3ccc4c(c3)C(=O)NC4=O)n[nH]2)cc(OC)c1OC 1084084690 CBUABXNJWCLNQA-UHFFFAOYSA-N 525.547 2.281 30 10 KEEE CC(=NNc1nc(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n[nH]1)c1ccncc1 1084456231 KILGRCKCORUCON-UHFFFAOYSA-N 530.636 2.178 30 10 KEEE Cn1nc(-c2ccccc2F)c(C#N)c1NC(=O)[C@@H](CCS(C)(=O)=O)N1C(=O)c2ccccc2C1=O 1865984471 KIAWMUWOVVOUPV-LJQANCHMSA-N 509.519 2.136 30 10 KEEE C=CCN(CC=C)C(=O)[C@H](CCSC)NC(=O)c1ccc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1 1868811449 QFMYHULUZFIWBC-ZEQRLZLVSA-N 534.748 2.048 30 10 KEEE N#Cc1cc(I)c(OC[C@@H](O)CCN2C(=O)c3ccccc3C2=O)c([N+](=O)[O-])c1 2226092335 SJHWFILNXVNXSM-LBPRGKRZSA-N 507.240 2.497 30 10 KEEE CC(C)(C)OC(=O)N[C@]1(CNS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)CCOC1 2282488677 AOKSKBIDGZGYNU-NRFANRHFSA-N 502.464 2.151 30 10 KEEE 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](O)[C@H](C)Cc1ccccc1 49802077 YQJGFEMAMZRZOE-FGICSGBJSA-N 648.702 2.313 30 10 KEEE Cc1ccc(OC[C@H](O)Cn2c(N/N=C/c3ccc(Br)cc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 106807686 RPLQIVQDNILWOP-LHSRNITLSA-N 527.379 2.380 30 10 KEEE C[C@@]12CC[C@@H]3[C@H](CC[C@]4(O)C[C@H](OC(=O)C[N+](C)(C)C)CC[C@]34C=O)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 253530492 KFPMAYKBBLAZFX-PREXPXJPSA-N 504.644 2.155 30 10 KEEE biogenic CC(C)C1=CC(=O)[C@@](C)([C@@H]2[C@H](O)C[C@@]3(C)[C@@H]4CC=C5[C@@H](CC[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O1 2060323459 WPXIIGGPWPYUSJ-NUZDQZOWSA-N 762.934 2.315 30 10 KEEE CC(C)(C)OC(=O)N1CC[C@@H](NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)[C@H](O)C1 2282834945 ODTODYVYHOXZRB-ZIAGYGMSSA-N 522.882 2.349 30 10 KEEE CC(=O)N[C@H]1[C@H](Oc2ccc(C(=O)C=Cc3ccco3)cc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 2297474391 OQUGHBWMRWLNMR-RFNQJFSXSA-N 543.525 2.211 30 10 KEEE 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 204868294 DEODYJPSEFBERJ-ROUUACIJSA-N 552.503 2.091 30 10 KEEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C\Nc3ccc(S(N)(=O)=O)cc3)C(=O)C[C@@H]1C)C2=O 1615244323 MKRRMRRQJZKKAQ-MTZZEFAOSA-N 520.947 2.493 30 10 KEEE Cc1nc(SCc2cc(=O)c(OCC(=O)NC[C@@H]3CCCO3)cn2CCCO)c(C#N)c(C)c1C 1870301010 COZXKCYAQGYPCQ-FQEVSTJZSA-N 500.621 2.389 30 10 KEEE CC(=NNc1nc2c(c(O)nc(=O)n2C)n1C[C@@H](O)COc1ccc(C)cc1)c1ccc([N+](=O)[O-])cc1 2327754116 ZEOBQNXNKAINHN-GOSISDBHSA-N 507.507 2.328 30 10 KEEE C=CCOC(=O)C1=C(C)N=c2sc(=C3C(=O)N(C(C)=O)c4ccccc43)c(=O)n2[C@@H]1c1ccc(OC)cc1 254486765 OIDRRZGSRQOKCB-HSZRJFAPSA-N 529.574 2.236 30 10 KEEE CCOc1cc(C=NNc2nc3c(c(O)nc(=O)n3C)n2C[C@@H](O)COc2cccc(CC)c2)ccc1O 606629518 AAMIVFZSKADKIT-GOSISDBHSA-N 522.562 2.388 30 10 KEEE CC[C@@H]1OC(=O)C[C@H](OC(C)=O)[C@@H](C)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@H](C)O3)[C@H](N(C)C)[C@@H]2O)[C@H](CC=O)C[C@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@@H]1OC 1548337530 SXJMWODQOMKONK-NZQDLBRESA-N 958.149 2.404 30 10 KEEE CC(=O)N1CCN(C(=O)[C@@H](Cc2ccccc2)NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)CC1 1868796723 WZJXXXQBWGMLKM-DNQXCXABSA-N 507.660 2.443 30 10 KEEE CC(C)(C)OC(=O)N[C@H]1C[C@H](O)CN(S(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2282311648 KXXGCXCWXKCJQQ-STQMWFEESA-N 522.882 2.349 30 10 KEEE CN(C[C@@H]1CN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CCO1)C(=O)OC(C)(C)C 2282864858 LZPZMRDVACWMKW-OAHLLOKOSA-N 502.464 2.304 30 10 KEEE C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 2297639170 ABINSSSHOUBAOH-DCWQLRJUSA-N 598.741 2.272 30 10 KEEE CN1CCOc2ccc(C(=O)C3=C(O)C(=O)N(c4ccc(S(N)(=O)=O)cc4)[C@H]3c3ccncc3)cc21 170359033 JCMREVUCQZHJRT-QFIPXVFZSA-N 506.540 2.341 30 10 KEEE C=CCn1nc(C)c(C=NNc2nc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n[nH]2)c1C 1084240344 GGUVCUSGJILZER-UHFFFAOYSA-N 573.705 2.392 30 10 KEEE C=CCN1C(=O)COc2ccc(C(=O)[C@@H](C)N3CCN(S(=O)(=O)c4ccc(NC(C)=O)cc4)CC3)cc21 1858635710 QTQKXBYMNNTJNJ-GOSISDBHSA-N 526.615 2.134 30 10 KEEE C=CCOC(=O)c1sc(NC(=O)CN2CCN(c3nnc(-c4cccs4)c(O)n3)CC2)nc1C 1859431247 VFSBNBPSRGLCSF-UHFFFAOYSA-N 501.594 2.174 30 10 KEEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C[C@@H]1CCO 2282866532 LDKRRKDHEDFKGV-HNNXBMFYSA-N 502.464 2.040 30 10 KEEE C=CCc1cccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)[nH]2)c1O 104435985 HPQRBZAKHLHKTQ-MFKUBSTISA-N 557.658 2.437 30 10 KEEE CC(=NNc1nc2c(c(=O)nc(O)n2C)n1C[C@H](O)COc1ccccc1C)c1ccc([N+](=O)[O-])cc1 254611521 YGVIMMFLKHOOOQ-SFHVURJKSA-N 507.507 2.328 30 10 KEEE Cc1cc(C)c(C#N)c(SC2=C(N(C)C3CCN(C)CC3)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2=O)n1 526694448 KNOMZPMRUYMDBQ-UHFFFAOYSA-N 540.671 2.121 30 10 KEEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cn1C[C@H](C)O 1870598419 GEOAYQMGDXPLBK-FQEVSTJZSA-N 521.618 2.218 30 10 KEEE CO[C@@H](CNC(=O)OC(C)(C)C)CNS(=O)(=O)c1c(C)sc(C)c1B1OC(C)(C)C(C)(C)O1 2365478200 UMTOAJQTSXYQQJ-HNNXBMFYSA-N 504.480 2.482 30 10 KEEE CC(=O)OC[C@@H]1O[C@H](SC2=C(Cl)C(=O)c3ccccc3C2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 504643156 SUCRWNGJHHXAJQ-RJXLEQFFSA-N 554.957 2.332 30 10 KEEE biogenic CC(=O)Oc1ccc(C[C@@H](NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)C(=O)Nc2ccccc2C#N)cc1 1866591561 BTZNUSWWADFRIV-MUUNZHRXSA-N 589.674 2.399 30 10 KEEE COc1cccc(Cn2nnc(C#N)c2NC(=O)[C@@H]2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2)c1 1870109446 UUJICHJMAVASGR-LJQANCHMSA-N 504.547 2.254 30 10 KEEE COc1ccccc1[C@@H]1[C@@H](C(=O)N(C)C2CN(c3nccnc3C#N)C2)OCC(=O)N1C1CCCCC1 1891590860 YARIFYMSEPFPKR-RPBOFIJWSA-N 504.591 2.305 30 10 KEEE COC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2327876119 UNSAZPPTXFBCAE-AWEZNQCLSA-N 518.552 2.219 30 10 KEEE COC(=O)c1[nH]c(C)c(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC)c(OC)c2)c1C 103111649 ZUNKCYURBAHHON-KXNAUXDSSA-N 527.574 2.189 30 10 KEEE COc1cc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc4c(c3)OCCO4)n2N)cc(OC)c1OC 104460198 OGIZHIZYAGOVBC-DHRITJCHSA-N 529.579 2.356 30 10 KEEE Cc1cc(C)c(C#N)c(SC2=C(N3CCN(CCO)CC3)C(=O)N(c3ccc(N(C)C)cc3)C2=O)n1 526694826 FUMZAAVDIPQLEQ-UHFFFAOYSA-N 506.632 2.123 30 10 KEEE CCCCCCCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](COC(C)=O)O[C@@H](OC[C@@H](O)CCCCCCCCCCC[C@@H](O)CC(=O)O)[C@H](O)[C@H]2O)O[C@H](COC(C)=O)[C@@H](O)[C@@H]1O 604377639 YNJGTZLINSMDCJ-BXIRUZKPSA-N 838.982 2.168 30 10 KEEE C=CCOC[C@@H](O)Cn1c(N/N=C/C(Br)=C/c2ccccc2)nc2c1c(O)nc(=O)n2C 606630493 RACMTZRGALQTSD-JQAMKCIFSA-N 503.357 2.233 30 10 KEEE CC1=C2C(=O)[C@@H]3[C@H](CC=C4C[C@H](O[C@@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@H]2CC[C@@]12O[C@H]1C[C@@H](C)CN[C@@H]1[C@@H]2C 1565536028 HYDDDNUKNMMWBD-ZLJLYXOVSA-N 587.754 2.005 30 10 KEEE Cc1cccc(OC[C@@H](O)Cn2c(N/N=C/c3cc(O)ccc3Br)nc3c2c(=O)n(C)c(=O)n3C)c1 106406491 JHOZYUGYGWHYEN-YUBWEHNGSA-N 557.405 2.096 30 10 KEEE C=CCN(CC=C)Cc1cc(=O)c(OCCCC(=O)OCC)cn1Cc1ccc(S(N)(=O)=O)cc1 1870367799 BRRFYDCYTYZGEW-UHFFFAOYSA-N 503.621 2.440 30 10 KEEE CC(C)(C)OC(=O)N1CC([C@@H](F)CNS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C1 2282488846 DWEFABUMCBZVDJ-AWEZNQCLSA-N 505.443 2.067 30 10 KEEE CC(=O)N[C@H]1[C@H](ON=C2C(=O)N(CCCOc3ccc(C)cc3)c3ccccc32)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 254761929 YMXXLFZBXQQWPC-TWUTVBFOSA-N 639.658 2.188 30 10 KEEE CC1(C)OB(c2ccsc2S(=O)(=O)N[C@H]2CCOC[C@H]2NC(=O)OCc2ccccc2)OC1(C)C 2267369767 BCNPDBYRXMXYOL-RBUKOAKNSA-N 522.454 2.410 30 10 KEEE CO[C@@H]1[C@@H](OC(C)=O)CC(=O)O[C@@H](C)C[C@@H]2O[C@H]2/C=C/C(=O)[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](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O 575232065 FQVHOULQCKDUCY-LOQVHLEZSA-N 841.989 2.433 30 10 KEEE CC(=NNc1nc(SCCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n[nH]1)c1ccc2c(c1)OCO2 1083898320 NHWOSTIRQBUYHH-UHFFFAOYSA-N 503.566 2.138 30 10 KEEE CC[C@](C)(NC(=O)c1ccc(N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1ccc(C#N)cc1 1866907970 CCRXFSHCQHIMJM-SQHAQQRYSA-N 523.659 2.405 30 10 KEEE COc1cc(/C=N/n2c(CNC(C)=O)nnc2SCC(=O)NCc2ccccc2)cc(OC)c1OC 1874436217 QZYZGANFAXZEKI-UVHMKAGCSA-N 512.592 2.231 30 10 KEEE COCCc1nnc(SCC(=O)Nc2nccs2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874470691 NDTVNSIAAYUVFY-UFFVCSGVSA-N 505.538 2.216 30 10 KEEE N#Cc1ccccc1S(=O)(=O)Nc1c(I)ncnc1I 2177524828 APRIPPXLQKAXGB-UHFFFAOYSA-N 512.070 2.358 30 10 KEEE COc1ccc(CN2C(=O)/C(=C/c3c(C)c(C#N)c(=O)n(C)c3N3CCN(CCO)CC3)SC2=S)cc1 100912963 LKQBPHRMBZBWAW-HMAPJEAMSA-N 539.683 2.090 30 10 KEEE C=CCOC(=O)[C@@H]1O[C@@H](OC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)[C@@H](O)[C@H](O)[C@@H]1O 253377258 WNQJKISLWOVAQH-DLBZZEGUSA-N 512.342 2.360 30 10 KEEE CSCC[C@H](NC(=O)[C@H](C)NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3C(=O)C[C@]21C)C(=O)O 1565535734 CSXOSSFEQCYOIV-INRIFKFLSA-N 662.802 2.148 30 10 KEEE COc1cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)ccc1O 1862558226 QWQDEGZTZDSUSR-QFIPXVFZSA-N 509.540 2.409 30 10 KEEE CCCCCCCCCCn1cc(OCC(=O)NC[C@@H]2CCCO2)c(=O)cc1CN(CCO)CCO 1870543576 ATXDHAMGBVJRBB-DEOSSOPVSA-N 509.688 2.450 30 10 KEEE Cn1nc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CCC[C@@H](CNC(=O)OCc2ccccc2)C1 2282415498 INKHZGFSKLWFDB-IBGZPJMESA-N 518.445 2.046 30 10 KEEE C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)N[C@H](CC(N)=O)C(=O)O)C(C)C)CC[C@]4(C)[C@@H]3CC[C@@]21C 2297639171 ABINSSSHOUBAOH-DXBYJJBPSA-N 598.741 2.272 30 10 KEEE CC(=O)O[C@H]1[C@H](OCc2ccccc2)[C@@](COCc2ccccc2)(COS(C)(=O)=O)O[C@@H]1OC(C)=O 165111625 DZNOYTCPAYPNAK-OJJQZRKESA-N 522.572 2.355 30 10 KEEE COc1cc(C=NNc2nc(SCC(=O)N3CCN(Cc4nnc(C(C)C)o4)CC3)n[nH]2)cc(OC)c1OC 1084317805 QPLHEQRJOFIDFL-UHFFFAOYSA-N 559.653 2.219 30 10 KEEE C=CCN1C(=O)COc2ccc(C(=O)[C@H](C)N3CCN(S(=O)(=O)c4ccccc4[N+](=O)[O-])CC3)cc21 1858636758 SIGDXBHIHOPBPM-KRWDZBQOSA-N 514.560 2.084 30 10 KEEE CCCCCCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(OC)c(OC)c1 1865724014 YBUQZOHMTYMADN-IBGZPJMESA-N 500.596 2.273 30 10 KEEE C=CCN(CC=C)c1nc(NC(=O)[C@@H](C(C)C)N2C(=O)c3ccccc3C2=O)n([C@H]2CCS(=O)(=O)C2)n1 1870002312 JNLOZQRFRSYYPF-FXAWDEMLSA-N 526.619 2.075 30 10 KEEE CCOc1cc(/C=N/n2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)ccc1O 1874199043 DATASGVDDMSKQJ-QAYGKXGKSA-N 510.576 2.371 30 10 KEEE COc1ccc([C@H]2[C@H](C(=O)N3CCC(OCC#CCN4CCN(C)CC4)CC3)SCC(=O)N2C(C)C)cc1 1890454155 MUNXWCXXRQGYHE-WUFINQPMSA-N 542.746 2.347 30 10 KEEE CC(C)(C)OC(=O)N1CCN([S@](C)(=O)=NC(=O)c2sncc2B2OC(C)(C)C(C)(C)O2)CC1 2282627710 JOCYXRGTUORRQV-MGBGTMOVSA-N 500.452 2.148 30 10 KEEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCC(=O)Nc3ccc(C(N)=O)cc3)C[C@@H]1C)C2=O 1615244007 APIOWPISUCVOHX-VDBVYFBLSA-N 513.934 2.491 30 10 KEEE CC(C)(C)OC(=O)N1CCN([S@](C)(=O)=NC(=O)c2csnc2B2OC(C)(C)C(C)(C)O2)CC1 2282006071 RJTPNOVLNFCZDJ-MGBGTMOVSA-N 500.452 2.148 30 10 KEEE C[C@H]1CN(C(=O)OC(C)(C)C)CCN(S(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C1 2282834245 QXCOYGFVUFQIHY-HNNXBMFYSA-N 501.480 2.461 30 10 KEEE CC(C)(C)OC(=O)N[C@@H](CNS(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1)C(F)(F)F 2282846495 KOWHUIVEFSVRJC-LBPRGKRZSA-N 515.385 2.317 30 10 KEEE C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=NOCC(=O)NCc5ccncc5)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO 2297640021 FRVGSEGYMCIAHB-UITJLXAYSA-N 525.646 2.297 30 10 KEEE CC(=O)OC[C@@H]1O[C@@H](OC2=C(C)C(=O)c3c(O)c(Cl)c(Cl)c(O)c3C2=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 504799148 KDAKZYMFENBLJN-YFRYUREASA-N 619.359 2.157 30 10 KEEE 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(OCC(N)=O)cc1)C2=O 1614472656 ZZDYQTIRSVXTKQ-IVHDNYLOSA-N 637.045 2.053 30 10 KEEE C=CCN(CC=C)c1nc(NC(=O)c2ccc3c(c2)C(=O)N([C@H](C)CC)C3=O)n([C@H]2CCS(=O)(=O)C2)n1 1870002133 CPRXAMMZRGHUJD-AEFFLSMTSA-N 526.619 2.463 30 10 KEEE O=C(CN1C(=O)c2ccccc2C1=O)NC1=C(c2nc3ccccc3s2)C(=O)CN1C[C@@H]1CCCO1 1873711234 MAJTUKXFTMAAEH-HNNXBMFYSA-N 502.552 2.441 30 10 KEEE CC(C)(C)OC(=O)N1CCO[C@@](C)(CNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282345092 YDQVACHIQJYLIE-NRFANRHFSA-N 502.464 2.352 30 10 KEEE CC(C)(C)OC(=O)N[C@@H]1CC[S@](=O)(=NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1 2282353401 HKHVVZHANOAKAT-HEJPQYQCSA-N 500.448 2.440 30 10 KEEE Cc1c(/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(N2CCN(c3ccccc3)CC2)n(C)c(=O)c1C#N 100992793 PVRVIAWSEPBRBJ-KWJZBXMYSA-N 569.734 2.280 30 10 KEEE O=C(CSc1nnc(N/N=C/c2cc(Br)ccc2O)[nH]1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 104439844 QDIZDYZLCLTVGP-FSJBWODESA-N 596.489 2.471 30 10 KEEE Cc1nn(C)cc1/C=N/Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)NCCC(C)C)cc2)[nH]1 253576405 VUIGKUPXTRUFLQ-SSDVNMTOSA-N 519.657 2.348 30 10 KEEE CC(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)CC1 1868796727 WZJXXXQBWGMLKM-ZEQRLZLVSA-N 507.660 2.443 30 10 KEEE COc1ccc(CCN2C[C@@H](C(=O)Nc3c(C#N)nnn3-c3ccc4[nH]ncc4c3)CC2=O)cc1OC 1870149209 ILVAATDITDGELC-KRWDZBQOSA-N 500.519 2.062 30 10 KEEE C[C@@H](NS(=O)(=O)C[C@@](C)(F)CN1C(=O)c2ccccc2C1=O)c1nscc1B1OC(C)(C)C(C)(C)O1 2186631370 REIXSKIJRTWDPU-FATZIPQQSA-N 537.444 2.447 30 10 KEEE CO[C@H]1C[C@@H](CNC(=O)OC(C)(C)C)N(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282343403 PSDJAOCFFKQPTD-GJZGRUSLSA-N 502.464 2.350 30 10 KEEE COc1ccc(Br)cc1C=NNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@@H](O)COc1ccccc1 2327753970 AIEYAYSIBPSEHF-QGZVFWFLSA-N 557.405 2.091 30 10 KEEE COc1cc(Br)cc(C=Nn2c(SCC(N)=O)nnc2[C@H]2CC(=O)N(C(C)(C)C)C2)c1O 2327829890 XHEGLFXUZMBMOP-LBPRGKRZSA-N 525.429 2.329 30 10 KEEE NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3cc(Br)ccc3O)n2)cc1 1084274153 RWGMGCSQHHAGIC-UHFFFAOYSA-N 526.398 2.097 30 10 KEEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(O)c([N+](=O)[O-])c2)cc1F 1862642805 INXFLYKQMVCSHY-OAQYLSRUSA-N 501.467 2.359 30 10 KEEE CC(=O)N1CCN(C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)CC1 1868781817 ANQPPFKESNSQQS-RPWUZVMVSA-N 523.659 2.149 30 10 KEEE CSCC[C@H](N=C1NS(=O)(=O)c2ccccc21)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 1869930039 RPDROQQTNUENAV-IBGZPJMESA-N 503.606 2.104 30 10 KEEE Cc1nnc2ccc(N3CC(N(C)C(=O)[C@H]4SCC(=O)N(C(C)C)[C@@H]4c4ccc(C#N)cc4)C3)nn12 1890975920 VFIWWPLRWJNFCA-RPWUZVMVSA-N 504.620 2.045 30 10 KEEE CC(C)(C)OC(=O)NC1CC(F)(CNS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C1 2282845149 NVDGFTLHPYVWOJ-UHFFFAOYSA-N 505.443 2.257 30 10 KEEE CCNS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3c(O)ccc4ccccc34)n2N)cc1 104458438 DDZZNKZSZQGVMG-DHRITJCHSA-N 540.631 2.326 30 10 KEEE C=CCn1nc(C)c(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n[nH]2)c1C 1084467980 PNHGHEWEIQICFI-UHFFFAOYSA-N 559.678 2.002 30 10 KEEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)[C@H]2COC[C@@H]21 2282856261 PWZFSYUHIXOAJN-GJZGRUSLSA-N 500.448 2.056 30 10 KEEE CCO[C@@H]1C[C@@H](NC(=O)OC(C)(C)C)[C@H]1NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282863575 TYBWYEPYYLBJOX-CKEIUWERSA-N 502.464 2.396 30 10 KEEE COc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC 103916861 IQCYKDWCDSPBBW-SBXHHDGASA-N 540.569 2.238 30 10 KEEE C#CC[C@H]1NC(=O)C[C@H](CCCCNC(=O)COc2ccccc2)NC(=O)Cc2nc(sc2C)C2CCN(CC2)C1=O 2080413927 KVYCHKQUIWTZFE-UKILVPOCSA-N 593.750 2.462 30 10 KEEE CC(=O)[C@@]12CC/C=C\C(=O)O[C@@H]3C[C@H]4O[C@@H]5C=C(C)CC[C@]5(COC(=O)/C=C(\CCO1)[C@H]2O)[C@@]3(C)[C@]41CO1 2081012331 LXIQXFWXXPJPEE-NOTGUNAGSA-N 528.598 2.500 30 10 KEEE CC#CCn1c(N2CCC[C@H](NC(=O)c3ccccc3C(=O)O)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C 504385011 JMZNITUCXDATHF-NRFANRHFSA-N 620.670 2.317 30 10 KEEE CCNS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3ccc(O)c(OCC)c3)n2)cc1 1084045648 JMGVAAYCUPLBPX-UHFFFAOYSA-N 519.609 2.384 30 10 KEEE 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](O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 1848433301 AKMNBGCBZAVJTF-NBRNRALMSA-N 701.766 2.202 30 10 KEEE C=CCOc1ccccc1[C@H]1C(C(=O)NCc2ccc(S(N)(=O)=O)cc2)=C(N)Oc2c1c(C)nn2CC 1864318658 BRKFZBZARYLICI-JOCHJYFZSA-N 523.615 2.435 30 10 KEEE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)c1ncc(B2OC(C)(C)C(C)(C)O2)cn1 2255843582 IUIDOZFFDKBSDL-UHFFFAOYSA-N 535.451 2.267 30 10 KEEE C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H](N(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C2CC2)C1 204863832 BCDJUOZPFWFIOD-APWZRJJASA-N 501.437 2.259 30 10 KEEE CC(=O)O[C@@H]1O[C@](COCc2ccccc2)(COS(C)(=O)=O)[C@H](OCc2ccccc2)[C@@H]1OC(C)=O 1307230394 DZNOYTCPAYPNAK-ZYQDXHPFSA-N 522.572 2.355 30 10 KEEE 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](CO)C(=O)O)C(C)C)CC[C@@]4(C)[C@@H]3CC[C@]21C 1565535721 BMCVYNOMKBSIRU-HRQHDXONSA-N 571.715 2.389 30 10 KEEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)N2CCCCCC2)cn1CCN1C(=O)CSC1=O 1870498360 OBNPGPBKFOSYEB-UHFFFAOYSA-N 502.637 2.499 30 10 KEEE C=CCN(CC=C)c1nc(=NCCOc2ccc(OC)cc2)nc(Nc2ccc(S(N)(=O)=O)cc2)[nH]1 1871508073 LOHXRWVIIVAFFW-UHFFFAOYSA-N 511.608 2.362 30 10 KEEE CC(C)(C)OC(=O)N[C@H]1CC[S@@](=O)(=NS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C1 2282836929 ACVDCUPTSNIEAS-PVDMYPHGSA-N 521.492 2.037 30 10 KEEE CCOC(=O)[C@H]1CCCN(c2c(C=C3SC(=S)N(CCCC(=O)O)C3=O)c(C)c(C#N)c(=O)n2C)C1 2314457673 UPROZKYAKQKHHJ-HNNXBMFYSA-N 532.644 2.411 30 10 KEEE COc1ccc(N2C[C@@H](c3nnc(SCC(N)=O)n3N=Cc3ccc4c(c3)OCCO4)CC2=O)cc1 2325880675 LNKOHFCCMZHJQA-INIZCTEOSA-N 508.560 2.038 30 10 KEEE COc1cc(/C=N/n2c(Cc3ccccc3F)nnc2SCC(N)=O)ccc1OCCN1CCOCC1 1874375063 CRBCULGRMFUPHT-LQKURTRISA-N 528.610 2.187 30 10 KEEE Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1C(=O)NC1CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C1 2272034832 ZIMZGRTYYPZXDB-UHFFFAOYSA-N 549.478 2.306 30 10 KEEE CC(C)(C)OC(=O)N[C@@H]1CC[S@@](=O)(=NS(=O)(=O)c2cccc(B3OC(C)(C)C(C)(C)O3)c2)C1 2282343626 QYQXOUBAIBOXKY-FTDQSSOUSA-N 500.448 2.440 30 10 KEEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C[C@H]1CCO 2282859938 SPIBMCZYGNAWOM-OAHLLOKOSA-N 502.464 2.040 30 10 KEEE CC(C)(C)OC(=O)N[C@@H]1C[C@@]2(NS(=O)(=O)c3ccc(B4OC(C)(C)C(C)(C)O4)s3)CO[C@@H]1C2 2359273766 XBXYVAQQVWVIDZ-LKBUQDJMSA-N 500.448 2.150 30 10 KEEE CN1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3nnc(N/N=C/c4c[nH]c5ccccc45)[nH]3)cc2)CC1 104436878 WBRCBXKPWBQAMV-CVKSISIWSA-N 553.674 2.399 30 10 KEEE CC1=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC1=O)C4=O 936069903 VCKBLTRSSYIXLX-QWLLXVBYSA-N 639.698 2.405 30 10 KEEE in-vitro Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)NCCCONC(=O)OCC1c2ccccc2-c2ccccc21 2255933465 PEGVGVOYBFUQQM-UHFFFAOYSA-N 583.476 2.253 30 10 KEEE Cn1nc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NCC1(N(Cc2ccccc2)Cc2ccccc2)COC1 2267718528 UXOBPFKWVHIEHV-UHFFFAOYSA-N 552.506 2.469 30 10 KEEE CC(C)(C)OC(=O)N[C@@H]1[C@@H]2CCO[C@H]2[C@@H]1NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282329360 LMQRIFPJDITIJN-WBQNTZJQSA-N 500.448 2.006 30 10 KEEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1C(=O)N1CCS(=O)(=O)CCN1C(=O)OC(C)(C)C 2282584329 UKQHCSZMHVPIDZ-UHFFFAOYSA-N 500.448 2.378 30 10 KEEE Cc1cc(S(=O)(=O)N[C@H]2COCC[C@@H]2NC(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282827834 DXIXMSVBIHJWAO-GJZGRUSLSA-N 502.464 2.316 30 10 KEEE C=CCN1C(=O)/C(=N\NC(=S)Nc2ccccc2F)c2cc(S(=O)(=O)N3CCOCC3)ccc21 100472931 REWYLEITUFMHNR-QQTULTPQSA-N 503.581 2.070 30 10 KEEE CCN(CC)CCNC(=O)c1ccc(-n2nnc(C#N)c2NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1 1870098658 PKCJSBGKDYENAJ-UHFFFAOYSA-N 527.607 2.029 30 10 KEEE Cn1cc(B2OC(C)(C)C(C)(C)O2)c(C(=O)N(Cc2ccccc2)CC2(O)CN(C(=O)OC(C)(C)C)C2)n1 2255814807 DSOGEVWPFSXMFV-UHFFFAOYSA-N 526.443 2.344 30 10 KEEE CC(C)(C)OC(=O)NCCN(CCO)S(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1 2282837559 VPYUAPJGRXKDIH-UHFFFAOYSA-N 504.842 2.147 30 10 KEEE CC1(C)OB(c2cnc(NS(=O)(=O)CCCCCCN3C(=O)c4ccccc4C3=O)nc2)OC1(C)C 2364277813 HOIMTYGNGWDJKT-UHFFFAOYSA-N 514.413 2.374 30 10 KEEE C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)=C(O)C(=O)N2CCOC)c2ccccc21 101068503 YOAXAPHWVOUEFO-NDEPHWFRSA-N 551.621 2.383 30 10 KEEE CO[C@H]1C[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)O[C@@H](C)[C@H]1O 1857624718 XQCGNURMLWFQJR-FQHJSAPWSA-N 548.673 2.433 30 10 KEEE CN(Cc1ccccc1)C[C@@H](NC(=O)OC(C)(C)C)C(=O)N=c1nc(B2OC(C)(C)C(C)(C)O2)[nH]s1 2243674845 OMVAKXCELFULAQ-QGZVFWFLSA-N 517.461 2.223 30 10 KEEE CO[C@H]1C[C@H](CNC(=O)OC(C)(C)C)N(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282330630 BVTCXWDIMTZWLZ-CABCVRRESA-N 502.464 2.350 30 10 KEEE CC(C)(C)OC(=O)N1CC[C@@](O)(CCNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282848464 NSSWNHJOXNADHU-NRFANRHFSA-N 502.464 2.088 30 10 KEEE CO[C@@H]1CN(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C[C@@H]1NC(=O)OC(C)(C)C 2282883900 HISIBHXQXKKEDE-JKSUJKDBSA-N 502.464 2.101 30 10 KEEE C=CCN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21 101075837 FXCFKFVLHLGXIU-YTTGMZPUSA-N 620.728 2.459 30 10 KEEE C=CCN1C(=O)[C@]2(C(C(=O)c3cccc(S(=O)(=O)N(C)C)c3)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21 101075874 HHGYFKFOTQZVIT-HMILPKGGSA-N 551.621 2.381 30 10 KEEE Cc1csc(NC(=O)CSc2nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3N3CCOCC3)n2N)n1 253560529 AXTFFYKPVVDZAC-BRJLIKDPSA-N 553.678 2.264 30 10 KEEE Cc1c(/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(N2C[C@@H](C)C[C@@H](C)C2)n(C)c(=O)c1C#N 256020902 ORTZOBQQEHMGEV-DDRARERESA-N 520.702 2.436 30 10 KEEE N#Cc1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)cc2)cc1 1866643198 DDJRXPHGTFDCJW-LOSJGSFVSA-N 551.646 2.499 30 10 KEEE CCCC[C@H](NC(=O)c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1)C(=O)Nc1ccc(C#N)cc1 1866656195 SEZWLEPYHORNBS-YADHBBJMSA-N 517.629 2.446 30 10 KEEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccccc2C(=O)OC)cn1CCN1CCOCC1 1870742026 NKZXQPAEVVBMGR-UHFFFAOYSA-N 524.618 2.159 30 10 KEEE CC(C)(C)OC(=O)NC[C@@]1(O)CCCN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282414931 ZJPYLXPPAFRQJG-NRFANRHFSA-N 502.464 2.088 30 10 KEEE CC(C)(C)OC(=O)NC[C@@H]1COC[C@@H]1NS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282508470 WUIMNHZJRXKJDE-CVEARBPZSA-N 502.464 2.006 30 10 KEEE CC(C)(C)OC(=O)NCC[C@@H]1CN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CCO1 2282859588 OEJCDIJLKUHWFX-OAHLLOKOSA-N 502.464 2.352 30 10 KEEE COCCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccccc1F 2297745327 ZFHIRBNKKDDTIF-QFIPXVFZSA-N 518.563 2.305 30 10 KEEE COC[C@@H]1OC(=O)C(=CN(C)CCCN(C)C)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@@]4(C)[C@@H]3CC[C@H]4O)[C@]21C 2333240193 YDFKITVDFUHUQY-KBPBCPNBSA-N 546.661 2.136 30 10 KEEE COC(=O)c1c(NC(=O)CSc2n[nH]c(N/N=C/c3c(C)nn(CCO)c3C)n2)sc2c1CCC2 59888255 QZKWWUHDNODXDN-LSFURLLWSA-N 518.625 2.124 30 10 KEEE O=C1C=CC(=CC2=c3[nH]c4ccccc4c3=C(C3=c4c([nH]c5ccccc45)=C(C=C4C=CC(=O)C=C4)C3=O)C2=O)C=C1 136873270 UKHVKOPXBMEBTD-UHFFFAOYSA-N 544.566 2.361 30 10 KEEE C=CCN(CC=C)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1CC(=O)N(c2ccccc2C(=O)OC)C1 1862181022 SZBNRIXAKUPMII-REWPJTCUSA-N 505.571 2.460 30 10 KEEE CC(=O)Oc1ccc(C[C@H](NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)C(=O)N(CCN)C(C)=O)cc1 1868796362 UHLUMVCPAAFMHS-BJKOFHAPSA-N 539.658 2.011 30 10 KEEE Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N(OCc1ccccc1)C1CN(C(=O)OC(C)(C)C)C1 2255943809 VUEAYIGURYPTRG-UHFFFAOYSA-N 548.471 2.461 30 10 KEEE Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N[C@@]1(C)CCCN(C(=O)OCc2ccccc2)C1 2282350921 UINHZHFRUQWLPC-DEOSSOPVSA-N 518.445 2.189 30 10 KEEE Cc1sc(C)c(S(=O)(=O)N[C@H]2COC[C@H]2NC(=O)OC(C)(C)C)c1B1OC(C)(C)C(C)(C)O1 2282496503 BYGNJGCGCBBKKH-CABCVRRESA-N 502.464 2.235 30 10 KEEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N(CCNC(=O)OC(C)(C)C)C[C@@H](C)O 2285301270 LRWSBAWFFHTTGW-CQSZACIVSA-N 504.480 2.252 30 10 KEEE COc1ccc(-c2nnn(CCO)n2)cc1N/C(C)=C1\C(=O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@]2(C)C1=O 1615247106 TVSGJAHJCOUVBM-XKAPRJSOSA-N 561.551 2.335 30 10 KEEE CCOC(=O)c1ccc(N2C[C@H](C(=O)Nc3c(C#N)nnn3-c3cccc(NC(C)=O)c3)CC2=O)cc1 1870150691 HEEZBPMRZDZMKQ-QGZVFWFLSA-N 501.503 2.266 30 10 KEEE C=CCN(CC=C)c1nc(=NCCc2ccc(S(N)(=O)=O)cc2)[nH]c(=Nc2ccc(F)c(F)c2)[nH]1 1871685882 CBTVSXWMORHAPV-UHFFFAOYSA-N 501.563 2.218 30 10 KEEE C=C(C)[C@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@@H](CC[C@H]4[C@]5(C)CC[C@H](O[C@H]6OC[C@@H](O[C@H]7O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)[C@@H](O)[C@@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@@H]6O)C(C)(C)[C@H]5CC[C@@]43C)[C@H]12 2085670413 WOOPUJXMROOOPP-DQLNEABHSA-N 897.109 2.229 30 10 KEEE CC(C)(C)OC(=O)N1CC[C@H](OCCNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282337445 LJHGSRQBZCEVGP-HNNXBMFYSA-N 502.464 2.352 30 10 KEEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCCC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C(=O)[C@@]12C 2297748412 JNYHEGUSMKHBID-MAZCQJGGSA-N 587.629 2.356 30 10 KEEE CCNS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(N/N=C/c3ccc(C(=O)OC)cc3)n2)cc1 20905927 OABMHVMLZXIMIP-WSDLNYQXSA-N 517.593 2.066 30 10 KEEE COCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccc(OC)cc1 111201945 OAEAPXOAZKGERG-FEYWKWKCSA-N 530.599 2.174 30 10 KEEE Cc1nnnn1N=Cc1ccc(O)c(C(c2ccc(O)cc2)c2cc(C=Nn3nnnc3C)ccc2O)c1 602986377 BLUJRJMLDHEMRX-UHFFFAOYSA-N 510.518 2.338 30 10 KEEE investigational COc1ccccc1C=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n[nH]1 1084261907 XXTVQHOJDSQKSU-UHFFFAOYSA-N 531.620 2.011 30 10 KEEE COc1ccc(CCN2C[C@@H](C(=O)Nc3c(C#N)nnn3-c3ccc(N(C)C)cc3)CC2=O)cc1OC 1870150086 YBKXIXJKSJZKLT-SFHVURJKSA-N 503.563 2.252 30 10 KEEE C=CCNC(=O)NC(=O)C[S@@](=O)CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 1882592942 VMYLNPBBIMUOQF-VLAOEWOHSA-N 513.572 2.129 30 10 KEEE CC1(C)OB(c2ccc(S(=O)(=O)N[C@H]3CCOC[C@H]3NC(=O)OCc3ccccc3)cc2)OC1(C)C 2282350460 NHRFJFNTUYGJAY-FCHUYYIVSA-N 516.425 2.348 30 10 KEEE C=CCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21 101068508 GXINPEUUCQSQMC-WJOKGBTCSA-N 606.701 2.068 30 10 KEEE CC(=O)c1ccccc1N1C(=O)C(Sc2nc(C)cc(C)c2C#N)=C(N2CCN(CCO)CC2)C1=O 526696635 IXLZSSBVYGGEAD-UHFFFAOYSA-N 505.600 2.260 30 10 KEEE COCCn1cc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NC4CCCCC4)cc3)n[nH]2)cn1 1083891115 AFERQESMHDOVOP-UHFFFAOYSA-N 561.694 2.435 30 10 KEEE O=C(Oc1cccc(C=NNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 1084184909 KGWFZSIASOZBED-UHFFFAOYSA-N 579.530 2.026 30 10 KEEE CO/N=C(/C(=O)N[C@H](C(=O)O)[C@@H]1NC(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c2scnc2C)CS1)c1csc(N)n1 1775963149 ZIWXNGWLENSIRK-BOANUPOPSA-N 638.750 2.130 30 10 KEEE COc1ccc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1O 1862557682 LUAQHECDZPUOOI-JOCHJYFZSA-N 509.540 2.409 30 10 KEEE COc1cc(-n2nnc(C#N)c2NC(=O)[C@@H](C(C)C)N2C(=O)c3ccccc3C2=O)cc(OC)c1OC 1870143692 WXJFDGDCWFGFJM-HXUWFJFHSA-N 504.503 2.424 30 10 KEEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)NCc2ccco2)cn1CCN1C(=O)CSC1=O 1870538196 IOYUDEVSZSVLCV-UHFFFAOYSA-N 500.577 2.006 30 10 KEEE C=CCn1c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc2c(N3CCN(CCO)CC3)ncnc21 1873562115 NUONMCDTYDSNPI-UHFFFAOYSA-N 510.042 2.347 30 10 KEEE COc1ccc(CNC(=O)CSc2nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3N3CCOCC3)n2N)cc1 253562420 DFVYPNOITYKDRI-OCSSWDANSA-N 576.687 2.186 30 10 KEEE CC[C@H](C[C@H](O)[C@](C)(O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]12C)C(C)(C)O 256372941 CIQDSODCPIIBBH-JHUGNNDOSA-N 508.696 2.490 30 10 KEEE CO[C@H]1C[C@@H](O[C@H]2CC[C@]3(C=O)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)O[C@H](C)[C@@H]1O 257626160 XQCGNURMLWFQJR-WEEBUENGSA-N 548.673 2.433 30 10 KEEE CS(=O)(=O)O[C@@H]1[C@@H]2CC[C@@H]3C2C2[C@]1(Br)CC[C@]2(Br)[C@@H]3OS(C)(=O)=O 381075331 QUFOSDHLLFXASR-MUDMPWJVSA-N 508.250 2.023 30 10 KEEE COc1cc(CNC(=O)CSc2n[nH]c(NN=Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2)cc(OC)c1 1084241033 KQTCKIUEILQPRC-UHFFFAOYSA-N 516.496 2.493 30 10 KEEE CSCC[C@@H](NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)N1CCN(c2ncccn2)CC1 1868782898 MPCISRBIUMCMJP-RTWAWAEBSA-N 527.720 2.401 30 10 KEEE CC(C)(C)OC(=O)N1CCC(CO)(NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CC1 2282354499 RCPUHYZEGLGRLG-UHFFFAOYSA-N 502.464 2.088 30 10 KEEE Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@@H](CCC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)ccc12 162348433 BPXNNDRYRRUSMM-WDDWZANVSA-N 721.812 2.500 30 10 KEEE C=C1C(=O)[C@@]23[C@@H]([C@@H](OC(C)=O)C[C@@]1(O)[C@@H]2OC(C)=O)[C@@]1(C)[C@@H](OC(C)=O)CCC(C)(C)[C@H]1C[C@H]3OC(C)=O 503923036 OICJJPULPAOUPO-VUACDQDFSA-N 534.602 2.436 30 10 KEEE biogenic COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C\NCC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C(=O)C[C@H]1C)C2=O 1614974087 OXWRNDXDRBJKSC-CDGRVISJSA-N 596.036 2.130 30 10 KEEE COc1cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc(OC)c1O 1863926962 VOSOJPNFUHVCSA-HSZRJFAPSA-N 553.593 2.460 30 10 KEEE CCC[C@@H](NC(=O)c1ccc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1ccccc1C#N 1866908988 OBZZWGJXHUIVEQ-UKILVPOCSA-N 523.659 2.405 30 10 KEEE N#Cc1nnn(Cc2ccc([N+](=O)[O-])cc2)c1NC(=O)CCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O 1870110901 NIFJDFLDGMRWLO-UHFFFAOYSA-N 504.419 2.029 30 10 KEEE CC1(C)OB(c2ccc3c(c2)CN(S(=O)(=O)CCCN2C(=O)c4ccccc4C2=O)CC3)OC1(C)C 2149924616 AIQAAIIJLRLOPW-UHFFFAOYSA-N 510.421 2.360 30 10 KEEE CC(C)(C)OC(=O)NC1(CO)CCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CC1 2282421306 MBXPWEBBQGDSRC-UHFFFAOYSA-N 502.464 2.088 30 10 KEEE Cn1c(=O)c2c(nc(NN=Cc3ccc(Br)cc3)n2C[C@@H](O)COc2ccccc2)n(C)c1=O 2327751578 JQEHKTIKKRPHQI-QGZVFWFLSA-N 527.379 2.082 30 10 KEEE CC(C)(C)OC(=O)N1CC(OCCCNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2362308248 GVDUSZHZZBZCMR-UHFFFAOYSA-N 502.464 2.352 30 10 KEEE COC(=O)[C@@H]1O[C@@H](Oc2ccc([C@H](C#N)C3(O)CCCCC3)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 1848435572 NYWMHDNYLGDOGH-NSRCKOCHSA-N 547.557 2.061 30 10 KEEE Cn1cc(B2OC(C)(C)C(C)(C)O2)c(S(=O)(=O)NCCCCCNC(=O)OCc2ccccc2)n1 2267468370 JTMAEDRWOCOEGZ-UHFFFAOYSA-N 506.434 2.094 30 10 KEEE COC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c1C 2297060417 WDUDWKVBKQFLKE-HSZRJFAPSA-N 557.600 2.198 30 10 KEEE N[S@](=O)(O)=C1C=CC(=NC(=O)CCn2c3c(sc2=O)[C@H]2c4ccccc4OC[C@@H]2CS3)C=C1 585657648 KIBHZUITLCSPQQ-BFUOFWGJSA-N 503.627 2.443 30 10 KEEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc2c(c1)OCCO2)c1ccc2c(c1)OCCO2 1862610348 IJBKFOPVUDXTQL-DEOSSOPVSA-N 508.527 2.140 30 10 KEEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCCCC)c(CN3CC(O)C3)cc2=O)nc1C 1870322922 DHKQBESISQMOPT-UHFFFAOYSA-N 504.609 2.340 30 10 KEEE CC(C)(C)OC(=O)N=S1(=O)CC2(CN(S(=O)(=O)c3sccc3B3OC(C)(C)C(C)(C)O3)C2)C1 2282852363 OEWSSYQMSWURIU-UHFFFAOYSA-N 518.488 2.455 30 10 KEEE CO[C@@H]1[C@@H](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](N(C)C)[C@@H]1O 575231830 SUBWVHAACKTENX-DZBIXWJRSA-N 698.895 2.054 30 10 KEEE CC[C@@H]1OC(=O)C[C@H](OC(C)=O)[C@@H](C)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@H](C)O3)[C@H](N(C)C)[C@@H]2O)[C@H](CC=O)C[C@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@H]1OC 1548337532 SXJMWODQOMKONK-ZXTLZCAZSA-N 958.149 2.404 30 10 KEEE CC(C)(C)OC(=O)N[C@H]1COC[C@H]1NS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2267360158 RZFHWKHBYVLZIX-QWHCGFSZSA-N 508.855 2.271 30 10 KEEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H](CS(=O)(=O)c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 208080627 HAQUTYPQRWQXBU-ICSRJNTNSA-N 566.530 2.337 30 10 KEEE CC1(C)[C@@H](O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)CC[C@]2(C)[C@@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 575167400 LPLVUJXQOOQHMX-RJNFUAJNSA-N 822.942 2.246 30 10 KEEE COc1ccc(-n2nnc(C#N)c2NC(=O)CN2C(=O)c3ccc(Br)cc3C2=O)cc1OC 1870155312 GVRFWYUENHMKKR-UHFFFAOYSA-N 511.292 2.153 30 10 KEEE CCCOC(=O)CSc1nnc(CCOC)n1/N=C/c1ccc(OCCN2CCOCC2)c(OC)c1 1874475650 KXKCQPUVCMKLHJ-KOEQRZSOSA-N 521.640 2.114 30 10 KEEE CC(C)(C)OC(=O)NCCCOCCNS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282844846 JOLZEQLOYNDDLI-UHFFFAOYSA-N 504.480 2.398 30 10 KEEE Cn1cc(/C=N/Nc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)n[nH]2)cn1 20837508 DWPQYHPAJYUAOG-WSDLNYQXSA-N 517.641 2.280 30 10 KEEE CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(NN=Cc3cc(OC)c(OC)c(OC)c3)n2N)cc1 1083901323 CKANMTSBPNQDHG-HNNXBMFYSA-N 592.704 2.271 30 10 KEEE C[C@@H]1CN(Cc2cc(=O)c(OCC(=O)Nc3sc4c(c3C#N)CCC4)cn2CCCO)C[C@@H](C)O1 1870324788 ZNUHDRRZCIBHJC-IAGOWNOFSA-N 500.621 2.279 30 10 KEEE 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\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O 2069406999 RXZBMPWDPOLZGW-MOZOOJRLSA-N 837.058 2.210 30 10 KEEE Cn1nc(C(=O)N(Cc2ccccc2)CC2(O)CN(C(=O)OC(C)(C)C)C2)cc1B1OC(C)(C)C(C)(C)O1 2255839362 UUMQLKLWMWOFMQ-UHFFFAOYSA-N 526.443 2.344 30 10 KEEE CO[C@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282351556 CDIKDQMWBUSMCO-CABCVRRESA-N 502.464 2.350 30 10 KEEE CCOC(=O)[C@@H]1C(=O)N[C@H](c2ccc3c(c2)OCO3)[C@](C#N)(C(=O)OCC)[C@@H]1c1ccc2c(c1)OCO2 253559965 AFNHEZIHTUCZNC-AVJFOWIRSA-N 508.483 2.351 30 10 KEEE C=CCN(CC=C)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1 1868810940 OOKXJUASEINJJK-IAPPQJPRSA-N 566.724 2.243 30 10 KEEE Cc1nc(I)c(NS(=O)(=O)CC(C)(C)C#N)c(I)n1 2121873691 YTHCDKIPHKKFQS-UHFFFAOYSA-N 506.107 2.286 30 10 KEEE CC1(C)OB(c2cscc2S(=O)(=O)N[C@@H]2CCOC[C@@H]2NC(=O)OCc2ccccc2)OC1(C)C 2267729873 QTVGFRJBCBKKFX-MOPGFXCFSA-N 522.454 2.410 30 10 KEEE CO[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1NS(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282506793 XMGUQEUYYACKOM-HOTGVXAUSA-N 502.464 2.350 30 10 KEEE CC(C)(C)OC(=O)N[C@@]1(CO)CCCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282852862 VHIIDYHAURTHNS-NRFANRHFSA-N 502.464 2.088 30 10 KEEE C=CCN1C(=O)N[C@H](c2cccc(Oc3ccccc3)c2)C2=C1CN(CC(=O)NN1CCOCC1)C2=O 35969651 YRRFNMDSKMUTGL-RUZDIDTESA-N 503.559 2.191 30 10 KEEE COc1cc(C=NNc2nnc(SCC(=O)Nc3ccccc3[N+](=O)[O-])n2N)cc(OC)c1OC 1084087141 MTRWIVQEKARFHV-UHFFFAOYSA-N 502.513 2.103 30 10 KEEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCNC=O)[C@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1C 1862410309 GBLJVVJXPIZHTJ-QFIPXVFZSA-N 511.487 2.397 30 10 KEEE C=CCN(CC=C)C(=O)[C@](C)(CC)NC(=O)c1ccc(N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1 1868812119 NNJVQXRWCVCUSH-BVAGGSTKSA-N 502.681 2.095 30 10 KEEE O=C(COCC1[C@H]2CCC#CCC[C@H]12)NCCOCCOCCOCCNC(=O)COC[C@@H]1[C@H]2CCC#CCC[C@H]21 2049382339 GQTSPAHINKYTJN-RKBVRRORSA-N 572.743 2.181 30 10 KEEE CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]3CC=C4[C@H](C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)C4(C)C)[C@@]3(C)C(=O)C[C@]12C 2069666997 VDBSGEAWBANKNK-KLHCUIQKSA-N 706.870 2.145 30 10 KEEE Cn1cc(C(=O)NC2CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C2)nc1B1OC(C)(C)C(C)(C)O1 2272032069 UVLHIJGRICEHIZ-UHFFFAOYSA-N 549.478 2.306 30 10 KEEE CO[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1NS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282501248 UXFXFMAPGFLJIS-HZPDHXFCSA-N 502.464 2.101 30 10 KEEE CC(C)(C)OC(=O)NCC1(O)CCN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CC1 2282504942 WLZAKDMGJWMOJV-UHFFFAOYSA-N 502.464 2.088 30 10 KEEE CC(C)(C)OC(=O)N[C@@H]1CC[S@](=O)(=NS(=O)(=O)c2ccccc2B2OC(C)(C)C(C)(C)O2)C1 2282843470 NXARSCRQNNEZJD-IBADJEFMSA-N 500.448 2.440 30 10 KEEE CC(C)(C)OC(=O)NCCO[C@H]1CCN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282870498 SRXPGMFJIRKZGA-HNNXBMFYSA-N 502.464 2.352 30 10 KEEE COc1ccc([C@@H]2c3c(nc(NCc4ccc5c(c4)OCCO5)[nH]c3=O)NC(=O)[C@@H]2C#N)c(OC)c1OC 72472386 WHBBAPNOVXNALE-BEFAXECRSA-N 519.514 2.403 30 10 KEEE CCCCCCCCCCOC(=O)C[C@H]1C(=O)NCCN1C(=S)NC(=O)CCC(=O)OCCOC 100227437 UIEXIYSETAHUSJ-IBGZPJMESA-N 515.673 2.232 30 10 KEEE Cc1nn(-c2ccccc2)c(N(C)C)c1/C=N/Nc1nnc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)[nH]1 253569894 MXUJGYZDMJNGJP-DHRITJCHSA-N 554.662 2.189 30 10 KEEE COc1ccc(NC(=O)CSc2nnc(N/N=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2N)c(OC)c1 253571443 OYOUOISKIGMZTC-ZVBGSRNCSA-N 517.484 2.002 30 10 KEEE CO[C@]12[C@H](COC(=N)O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@H]1[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 504746082 SHPYTDAANNYACA-BUKOWMGKSA-N 556.575 2.424 30 10 KEEE in-vitro Nn1c(NN=Cc2ccc(O)cc2O)nnc1SCC(=O)Nc1ccc(I)cc1 1084613203 IQNCDGYXRKIWRT-UHFFFAOYSA-N 525.332 2.185 30 10 KEEE CCOc1cc(C=NNc2nc3c(c(O)nc(=O)n3C)n2C[C@@H](O)COc2ccccc2Cl)ccc1O 2328616129 MTDUCSCDHFJCED-OAHLLOKOSA-N 528.953 2.479 30 10 KEEE O=C(Nc1cc(S(=O)(=O)O)cc2c1C(=O)/C(=N/Nc1ccc3cc(S(=O)(=O)CCOS(=O)(=O)O)ccc3c1S(=O)(=O)O)C(S(=O)(=O)O)=C2)c1ccccc1 195816288 HXRJOQFRMXMJSE-HMZBKAONSA-N 845.842 2.072 30 10 KEEE in-vitro C[C@@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@@H](OC(=O)C[N+](C)(C)C)CC[C@]34C=O)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 503927030 KFPMAYKBBLAZFX-LXLQBKRBSA-N 504.644 2.155 30 10 KEEE CCCCCCCCC(=O)Nc1nc(N2CCN(c3ncccn3)CC2)nn1[C@H]1CCS(=O)(=O)C1 1870074793 DZPXCUDGFNLLSM-IBGZPJMESA-N 504.661 2.443 30 10 KEEE Cn1cc(B2OC(C)(C)C(C)(C)O2)c(S(=O)(=O)N(OCc2ccccc2)C2CN(C(=O)OC(C)(C)C)C2)n1 2255934217 ZDVNAGLRQYYNPC-UHFFFAOYSA-N 548.471 2.461 30 10 KEEE C=CCOc1ccc([C@@H]2C(=C(O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)C(=O)C(=O)N2CCOC)cc1 2297744383 FMVGCSJZTRZQCC-XMMPIXPASA-N 542.610 2.340 30 10 KEEE CC(=O)Oc1ccc(C[C@@H](NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)C(=O)N2CCN(C)CC2)cc1 1868796537 UYLZIDUNFICMTR-RPBOFIJWSA-N 537.686 2.452 30 10 KEEE C=CCN(CC=C)c1nc(NC(=O)c2ccc3c(c2)C(=O)N([C@@H](C)CC)C3=O)n([C@H]2CCS(=O)(=O)C2)n1 1870002140 CPRXAMMZRGHUJD-WMZOPIPTSA-N 526.619 2.463 30 10 KEEE CCc1cccc(CC)c1N1C[C@@H](C(=O)Nc2c(C#N)nnn2-c2ccc3c(c2)C(=O)N(C)C3=O)CC1=O 1870151307 RVUPVLWZHWPSNV-KRWDZBQOSA-N 511.542 2.481 30 10 KEEE Cc1c(/C=C2\SC(=S)N(Cc3ccc(F)cc3)C2=O)c(N2CCN(CCO)CC2)n(C)c(=O)c1C#N 100912962 OROFRQPUJMAOFK-BKUYFWCQSA-N 527.647 2.220 30 10 KEEE C=CCN(CC=C)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc2c(c1)C(=O)N(CCCN(C)C)C2=O 1868610649 IBCKJCGCDILCPY-VWLOTQADSA-N 518.614 2.482 30 10 KEEE N#Cc1c(NC(=O)CSc2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)sc2c1CCC2 1872820253 UBIDUGJAHVWKOH-UHFFFAOYSA-N 510.645 2.466 30 10 KEEE C=C1C(=O)[C@@]23C[C@H]1[C@H](O)[C@H](OC(C)=O)[C@@H]2[C@@]1(C)[C@@H](C[C@H]3OC(C)=O)C(C)(C)[C@@H](OC(C)=O)C[C@H]1OC(C)=O 2053649380 UHAGZLPOLNCLEQ-RARRVDCOSA-N 534.602 2.292 30 10 KEEE CCOCCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(C)c2N2CCN(C(=O)OCC)CC2)SC1=S 2314425972 DRBCYAQCCIUYFB-UHFFFAOYSA-N 533.676 2.472 30 10 KEEE CCCn1c(N2CCCC2)c(C=C2SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314462834 WIXPNNWCQPPLAD-HNNXBMFYSA-N 506.675 2.427 30 10 KEEE COCCSc1nnc(NC(=O)CSc2nnc(N/N=C/c3cc(OC)c(O)c([N+](=O)[O-])c3)[nH]2)s1 105382472 OQCKWVCDPNGZIG-CNHKJKLMSA-N 541.597 2.194 30 10 KEEE COc1cc(N2CCC[C@H]2C(=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)c2ccccc2)cc2ccccc12 160572736 BBSUIYLUVKSDMT-ZDCRTTOTSA-N 734.858 2.156 30 10 KEEE C=C[C@]1(C)CC(=O)[C@@]2(O)[C@]3(C)[C@@H](O)CCC(C)(C)[C@H]3[C@@H](OC(=O)CCN(C)C)[C@@H](OC(C)=O)[C@@]2(C)O1 256444245 RSOZZQTUMVBTMR-FWNRTYTRSA-N 509.640 2.023 30 10 KEEE CC(=O)[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 504783281 WHWHVMRMOGUQKX-HXSJZUGKSA-N 531.650 2.477 30 10 KEEE Cn1cc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)n[nH]2)cn1 1084369996 BEORUISOJKVYCG-UHFFFAOYSA-N 551.658 2.462 30 10 KEEE COc1cc([C@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2C[C@@H](C)O)ccc1OCCN1CCOCC1 1862604766 XLGQMRCPQYLQED-OSPHWJPCSA-N 512.559 2.071 30 10 KEEE C#CCOCCOCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C 2080392108 LQLAETVTURDZMW-ONBPZOJHSA-N 584.739 2.284 30 10 KEEE CN(C)CCN(CCNC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282865421 UANAZJZDXAEXNT-UHFFFAOYSA-N 503.496 2.124 30 10 KEEE CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3[C@@H](O)C[C@]21C)C(=O)N1CCC[C@@H]1C(=O)O 1565535590 OBKXXOQKGPZOES-NMLLTEPESA-N 658.789 2.329 30 10 KEEE COc1ccc(Cc2nnc(N3CCN([C@@H](C)C(=O)Nc4ccc(C#N)cc4)CC3)nc2O)c(OC)c1 1859429805 MTMSFYAAWRWLIU-KRWDZBQOSA-N 503.563 2.206 30 10 KEEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCNC=O)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1OC 1863855262 MIPPXEZLWDHUHN-HHHXNRCGSA-N 583.638 2.138 30 10 KEEE C=CCn1cc(OCC(=O)Nc2ccc(C(=O)OCCC)cc2)c(=O)cc1CN1CCC(C(N)=O)CC1 1870389390 NNAUGUTZFNVFHK-UHFFFAOYSA-N 510.591 2.316 30 10 KEEE CCOC(=O)N1CCN(c2nc(Nc3ccc(C#N)cc3)nc(N3CCN(C(=O)OCC)CC3)n2)CC1 1871730390 APQXZXPMLBUDDE-UHFFFAOYSA-N 509.571 2.044 30 10 KEEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)CN(C)c3nc4c(S(C)(=O)=O)cccc4s3)CC2)CC1 1891373249 WIYZNYNRDJVXGU-UHFFFAOYSA-N 561.774 2.173 30 10 KEEE Cc1ccc(S(=O)(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-])cc1 199204190 CMVPKXUVTGBHFQ-UHFFFAOYSA-N 593.696 2.143 30 10 KEEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](CC(=O)O)C(=O)O 1565537041 HXFUJZUMEQLQDU-NRWLRCGJSA-N 561.628 2.186 30 10 KEEE N#Cc1nc(-c2cccs2)oc1N1CCC(C(=O)N2CCN(c3cnnc(N4CCOCC4)c3)CC2)CC1 1891609176 PGEGVAFMSLJCQD-UHFFFAOYSA-N 534.646 2.467 30 10 KEEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)[C@](C)(CO)C1 2282331164 KHSOKANKGYBIRN-NRFANRHFSA-N 502.464 2.040 30 10 KEEE COC(=O)[C@H](Cc1ccccc1)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 1565536495 WKOIITGIIRRQGT-JPGQDPACSA-N 596.721 2.486 30 10 KEEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)c1 1863871300 JAXWLEBUMUQMJG-MUUNZHRXSA-N 581.666 2.325 30 10 KEEE N#C[C@H](c1cccs1)N1CCC(C(=O)NCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)CC1 1868782479 JEMYYBKVPUUIAM-OAQYLSRUSA-N 509.632 2.214 30 10 KEEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NCCN(C[C@H](C)O)C(=O)OC(C)(C)C 2282837849 XRZVKEAJKVWHJK-AWEZNQCLSA-N 504.480 2.252 30 10 KEEE Cc1c(/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(N2CCN(c3ccc(F)cc3)CC2)n(C)c(=O)c1C#N 100992930 MIQQQOOBHALQRD-MEGCXXLRSA-N 587.724 2.419 30 10 KEEE CC(C)C1=CC(=O)[C@](C)([C@@H]2[C@H](O)C[C@]3(C)[C@@H]4CC=C5[C@@H](CC[C@@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O[C@@H]6O[C@H](C)[C@H](O)[C@H](O)[C@H]6O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O1 575447954 WPXIIGGPWPYUSJ-GIPHBQOQSA-N 762.934 2.315 30 10 KEEE C=CCNC(=O)C1=C(N)Oc2c(c(C)nn2-c2ccccn2)[C@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1864286014 VQSLHKVTKJPQRV-RUZDIDTESA-N 546.628 2.292 30 10 KEEE COc1cc(NC(=S)N=C(NCCN2CCOCC2)Nc2nc(C)cc(C)n2)cc(OC)c1OC 14158203 GYOYTXHSYVAXHG-UHFFFAOYSA-N 503.629 2.206 30 10 KEEE COc1cc(/C=N/n2cnn3c(SCC(=O)Nc4cc5c(cc4C(C)=O)OCO5)nnc23)cc(OC)c1OC 103549553 DMUVJSOPBKHWRW-YCPBAFNGSA-N 553.557 2.496 30 10 KEEE CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)C(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=CC=CC[C@@H](C)OC(=O)C[C@H]1O 936069969 REPPNUPKOJKPSP-MRCMZIARSA-N 769.926 2.261 30 10 KEEE in-vitro CC[C@](C)(NC(=O)c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1)C(=O)Nc1ccc(C#N)cc1 1866656618 WNSLFLHTOMBYPK-OFNKIYASSA-N 503.602 2.056 30 10 KEEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCO)c(CN3CCC[C@@H](C)C3)cc2=O)nc1C 1870322933 DRFHERYZFHWCTR-MRXNPFEDSA-N 504.609 2.198 30 10 KEEE CC(=O)[C@@]12CC/C=C\C(=O)O[C@@H]3C[C@H]4O[C@@H]5C=C(C)CC[C@]5(COC(=O)/C=C(\CCO1)[C@@H]2O)[C@@]3(C)[C@]41CO1 2081012333 LXIQXFWXXPJPEE-UMFNLOFSSA-N 528.598 2.500 30 10 KEEE COc1ccc(/C(C)=N/Nc2nc(SCCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n[nH]2)cc1OC 20834018 YKJPSOVRYXXXEU-DHRITJCHSA-N 519.609 2.426 30 10 KEEE C=CCN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21 101075865 ICJUKFYVIBZQNW-DFXYEROKSA-N 593.658 2.152 30 10 KEEE COCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(OC)c(OC)c1 102575684 DSFWETPBEWHEPE-VFJWVMJUSA-N 518.588 2.412 30 10 KEEE CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 208085529 COFPXKILUFCHQP-IEBWSBKVSA-N 503.453 2.268 30 10 KEEE Cc1csc(NC(=O)CSc2nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3N(C)C)n2N)n1 253564111 GDWQLNFGNXBUKE-AUEPDCJTSA-N 511.641 2.494 30 10 KEEE C=CCn1nc(C)c(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)[nH]2)c1C 253571904 PNHGHEWEIQICFI-ZVHZXABRSA-N 559.678 2.002 30 10 KEEE Cc1cc(C)c(C#N)c(SC2=C(N(C)CCO)C(=O)N(c3ccc(CN4CCN(C)CC4)cc3)C2=O)n1 526696667 KARNEBTUAWAQBO-UHFFFAOYSA-N 520.659 2.119 30 10 KEEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)OC(C)(C)C)cn1Cc1ccc(S(N)(=O)=O)cc1 1870445555 FKMVPVLUQWWHAM-UHFFFAOYSA-N 503.621 2.439 30 10 KEEE Cc1c(Br)cc(C(=O)N2CCC(OCC#CCN3CCN(C(C)C)CC3)CC2)c(=O)n1C 1890093385 RVRWIJXYRNJWTJ-UHFFFAOYSA-N 507.473 2.107 30 10 KEEE Cc1cc(S(=O)(=O)N2C[C@H](O)C[C@@H](NC(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282300272 CZOMBVXSEXQIGY-HUUCEWRRSA-N 502.464 2.004 30 10 KEEE C#CCN(C1CCN(C(=O)OC(C)(C)C)CC1)S(=O)(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)OC 2286039995 PMOJLERDDQEXLR-OAQYLSRUSA-N 537.635 2.119 30 10 KEEE CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(N=[N+]=[N-])cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O 160484730 SOXDGENEVFEFJN-ORYMTKCHSA-N 725.855 2.396 30 10 KEEE C[C@@]12C=CC(=O)C=C1CC[C@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NC[C@@H]1CCCO1 1076211967 VZAWVTSMJHPGPY-HZXHHOJTSA-N 543.657 2.184 30 10 KEEE O=C(CCSc1n[nH]c(NN=Cc2ccccc2O)n1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 1083887565 OGPWVDMRKPDPEY-UHFFFAOYSA-N 531.620 2.098 30 10 KEEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCNC(C)=O)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)c1 1863871036 GKVGQYLIIYHRLP-AREMUKBSSA-N 553.612 2.129 30 10 KEEE CSCC[C@@H](NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)N1CCN(c2ncccn2)CC1 1868782897 MPCISRBIUMCMJP-NHCUHLMSSA-N 527.720 2.401 30 10 KEEE COc1cc(/C=N/n2c(CCc3cccs3)nnc2SCC(N)=O)ccc1OCCN1CCOCC1 1874370738 OIRGHKGWEVGENY-WGOQTCKBSA-N 530.676 2.304 30 10 KEEE CC(C)(C)OC(=O)N1CCC[C@](CO)(NS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282339153 WGISVGSJNQTZNN-NRFANRHFSA-N 502.464 2.088 30 10 KEEE CC(C)(C)OC(=O)N[C@@H]1C[C@@]2(NS(=O)(=O)c3ccc(B4OC(C)(C)C(C)(C)O4)s3)CO[C@H]1C2 2282865659 XBXYVAQQVWVIDZ-YPENRWOSSA-N 500.448 2.150 30 10 KEEE COC(=O)c1ccc([C@@H]2C(=C(O)c3c(C)[nH]c(C(=O)OC)c3C)C(=O)C(=O)N2CCCN2CCOCC2)cc1 2296082594 MPSYLGVZAKYBHO-HSZRJFAPSA-N 539.585 2.349 30 10 KEEE COc1cc(C=Nn2c(Cc3ccc(F)cc3)nnc2SCC(N)=O)ccc1OCCN1CCOCC1 2329827139 VGWPIQWHIPCWAU-UHFFFAOYSA-N 528.610 2.187 30 10 KEEE O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12)NCCOCCOCCNC(=O)OC[C@H]1[C@H]2CCC#CCC[C@H]21 216510425 ZYDQEEHFKLOZCS-ODAJQQLUSA-N 550.722 2.027 30 10 KEEE CCOc1cc(/C=N\Nc2nc3c(c(O)nc(=O)n3C)n2C[C@@H](O)COc2ccccc2Cl)ccc1O 606630087 MTDUCSCDHFJCED-BDZKWNCRSA-N 528.953 2.479 30 10 KEEE Cc1nn(C(C)C)c(C)c1C=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n[nH]1 1084067770 KWNBWOBYEQZWKR-UHFFFAOYSA-N 561.694 2.397 30 10 KEEE CCC[C@H](NC(=O)c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1)C(=O)Nc1cccc(C#N)c1 1866647753 NNXRENWEVLWRRM-RTWAWAEBSA-N 503.602 2.056 30 10 KEEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)[C@H]3CCCN3S(=O)(=O)c3ccccc3F)CC2)CC1 1890928206 TYRMPMXGDFYXDV-RUZDIDTESA-N 534.698 2.016 30 10 KEEE CC(C)N1C(=O)CS[C@@H](C(=O)NCC2CCN(S(=O)(=O)C3CC3)CC2)[C@H]1c1ccc(C#N)cc1 1891599158 HDJWSAUSHLCIFB-DHIUTWEWSA-N 504.678 2.272 30 10 KEEE N#Cc1c(NC(=O)COc2cn(CCN3CCOCC3)c(CN3CCCC3)cc2=O)sc2c1CCC2 1870324439 KIJPAHAQJHERNB-UHFFFAOYSA-N 511.648 2.216 30 10 KEEE C=CCn1cc(OCC(=O)Nc2ccccc2C(=O)OCC)c(=O)cc1CN(CCOC)CCOC 1870391341 PJIPNXNAOHQQFO-UHFFFAOYSA-N 501.580 2.323 30 10 KEEE C=CCn1cc(OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)cc1CN1C[C@H](C)O[C@H](C)C1 1870598490 IRGFFSSODSYROC-BGYRXZFFSA-N 521.618 2.459 30 10 KEEE COc1ccc(Br)cc1/C=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccccc1 107285933 DCLWCIGUXIODHN-HDDDNDSPSA-N 543.378 2.080 30 10 KEEE CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC[C@H]1CS(=O)(=O)c1ncc(B2OC(C)(C)C(C)(C)O2)cn1 208083717 AZVCLKVAIXREAU-VQTJNVASSA-N 566.530 2.480 30 10 KEEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(NCC(=O)Nc3ccc(C(N)=O)cc3)C[C@@H]1C)C2=O 1615244005 APIOWPISUCVOHX-UOXLDJKESA-N 513.934 2.491 30 10 KEEE O=C([C@@H](CSCc1ccccc1)N=C1NS(=O)(=O)c2ccccc21)N1CCC2(CC1)OCCO2 1869928353 VCDDUCJVDMNVPK-HXUWFJFHSA-N 501.630 2.393 30 10 KEEE COc1ccc(C(=O)CSc2nnc(N/N=C/c3cc(OC)c(OC)c(OC)c3)n2N)cc1OC 20827181 VXIFGJSCYRWJQV-BHGWPJFGSA-N 502.553 2.456 30 10 KEEE Cc1ccc(/C=N/Nc2nc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n[nH]2)o1 20834957 DMDZKXHOCCDVIX-HYARGMPZSA-N 519.609 2.294 30 10 KEEE CCOC(=O)[C@@H]1CCCN(c2nc(O)c3c(n2)NC(=O)[C@H](C#N)[C@H]3c2cc(OC)c(OC)cc2OC)C1 256033866 SLIGAQDUIGAGPD-ZXYWRSMDSA-N 511.535 2.211 30 10 KEEE CC(=O)OC[C@@H]1O[C@H](SC2=C(Cl)C(=O)c3ccccc3C2=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 504643154 SUCRWNGJHHXAJQ-JUAMCIGQSA-N 554.957 2.332 30 10 KEEE biogenic Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nc(SCC(=O)NCc2nnc(C(C)C)o2)n[nH]1 1083891124 DKLBMURNNVOGQB-UHFFFAOYSA-N 565.664 2.496 30 10 KEEE COc1cc(C=NNc2nnc(SCCC(=O)NCc3ccc(F)cc3)n2N)cc(OC)c1OC 1084280827 MNJNWYBKWXTSHB-UHFFFAOYSA-N 503.560 2.401 30 10 KEEE N#C[C@H](c1cccs1)N1CCC(C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N2CCC(C(N)=O)CC2)CC1 1868783994 VILAVRMHEXPEFD-DHIUTWEWSA-N 523.659 2.182 30 10 KEEE COc1ccc(NC(=O)CSc2nnc(N/N=C/c3cc(OC)c(OC)c(OC)c3)n2N)c(OC)c1 20827230 BXMLJLZEGJXWKR-BHGWPJFGSA-N 517.568 2.212 30 10 KEEE COc1ccc(/C(C)=N\NC(=S)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)c(OC)c1 102932306 WGIAKRIXOZCROM-IMRQLAEWSA-N 563.702 2.272 30 10 KEEE CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@@H](N(C)c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 208073597 UJZVGSNZIKRAQJ-RTBURBONSA-N 503.453 2.362 30 10 KEEE O=[N+]([O-])c1cc(Cc2ccccc2)cc(C=NNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1O 1083914657 LNEYEMBEYFBNHI-UHFFFAOYSA-N 520.550 2.195 30 10 KEEE COc1cc([C@H]2C(C(=O)c3ccc(F)c(C)c3)=C(O)C(=O)N2CCO)ccc1OCCN1CCOCC1 1862514557 MQMPYBHEORFPRH-DEOSSOPVSA-N 514.550 2.424 30 10 KEEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCCc2ccccc2)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865724761 XGPPYVQBOSHFQH-OAQYLSRUSA-N 502.571 2.092 30 10 KEEE C=CCNS(=O)(=O)c1ccc2nc(NC(=O)CNC(=O)c3cc(OC)c(OC)c(OC)c3)sc2c1 1865873231 YBJSFSOAAFUJFV-UHFFFAOYSA-N 520.589 2.155 30 10 KEEE COCCn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CN1CCC(CO)CC1 1870323629 ADUKBFJIQULFCE-UHFFFAOYSA-N 500.621 2.138 30 10 KEEE COCCCn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CN1CCC(O)CC1 1870323965 OXKRYODLFWQWKI-UHFFFAOYSA-N 500.621 2.281 30 10 KEEE CC(C)N1C(=O)CS[C@H](C(=O)NCc2nc(N(C)C)nc(N3CCCC3)n2)[C@@H]1c1ccc(C#N)cc1 1890223105 NACOAARWIJFTBF-VXKWHMMOSA-N 508.652 2.119 30 10 KEEE C#CCOCCOCCOCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C 2080389414 VAUAWSOCVFFOPH-UWPQIUOOSA-N 628.792 2.301 30 10 KEEE C=C1C(=O)O[C@@H]2C[C@H](C)[C@@]3(O)C=C(C(C)=O)[C@@]4(O[C@@H]3C[C@H]12)C(=O)O[C@@H]1C[C@@H](C)[C@]2(/C=C/C(C)=O)O[C@@H]2C[C@H]14 1083040774 SWQFFFCGVOKUSC-MLGAOGHYSA-N 526.582 2.153 30 10 KEEE COc1cc(NC(=O)[C@H](CO)NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)cc(OC)c1OC 1866866666 JDAKPRYLHYMDFF-ROUUACIJSA-N 502.593 2.166 30 10 KEEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3cccc(F)c3)CC2)CC1 1890927819 CMJCJRYWHXDIRA-SANMLTNESA-N 534.698 2.016 30 10 KEEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCN(c3cncc(-c4cnn(C)c4)n3)CC2)[C@H]1c1ccc(C#N)cc1 1891546631 DKRCKSDZLOHMHS-FTJBHMTQSA-N 530.658 2.491 30 10 KEEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@H]1COCC[C@@H]1NC(=O)OC(C)(C)C 2282316375 BKSKZIKEDLCGIU-GJZGRUSLSA-N 502.464 2.316 30 10 KEEE CC(C)(C)OC(=O)N[C@H]1CCOC[C@@H]1NS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282503221 WQSZNXXZISPTON-HOTGVXAUSA-N 502.464 2.149 30 10 KEEE C#CCNC(=O)O[C@H](C)c1cc(OC)c(OCCCC(=O)NCCOCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@H]3NC(=O)N[C@H]32)cc1[N+](=O)[O-] 2297748825 HRHZIAGPIYYJMG-ASALNHJOSA-N 780.898 2.191 30 10 KEEE Cc1c(C=C2SC(=S)N(CC(=O)O)C2=O)c(N2CCN(c3ccccc3)CC2)n(C)c(=O)c1C#N 2314457221 ARBRTNNOGCHUKA-UHFFFAOYSA-N 509.613 2.178 30 10 KEEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)=C(N)Oc2c1c(CC)nn2C 1864323201 FPKGRKJGUINVPD-QFIPXVFZSA-N 537.642 2.248 30 10 KEEE COC(=O)[C@@H]1C(=O)C(=CNCCCCCCNC=C2C(=O)CC(C)(C)[C@H](C(=O)OC)C2=O)C(=O)CC1(C)C 2297681242 RLQGKUISCABMBZ-VXKWHMMOSA-N 532.634 2.208 30 10 KEEE C=CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)nnc1-c1cccnc1 20829931 QEHNGKJFUVMRQT-UHFFFAOYSA-N 513.649 2.193 30 10 KEEE O=C(CSc1n[nH]c(NN=Cc2ccc(O)cc2)n1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 1083910921 VBHQTSWYJXAJSJ-UHFFFAOYSA-N 501.594 2.472 30 10 KEEE COC(=O)[C@@H]1[C@H](C)O[C@]2(C)CC(=O)[C@H]3O[C@@]12O[C@H]([C@H](C)/C=C(C)/C=C/C(=O)C1=C(O)N(C)CC1=O)[C@@H]3C 1614735308 KHBIMKCMRYQMFS-OIFSWERTSA-N 517.575 2.034 30 10 KEEE C[C@H]1CN(Cc2cc(=O)c(OCC(=O)Nc3sc4c(c3C#N)CCC4)cn2C[C@@H](C)O)C[C@@H](C)O1 1870324287 DMEIVHXCSNNUGP-ZACQAIPSSA-N 500.621 2.278 30 10 KEEE C=C(C)[C@H](O)CC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)C[C@@H]1[C@]3(C)CC[C@H](O[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)C(C)(C)[C@H]3CC[C@@]12C 2112806969 BBJYDZJVSNTEIA-GGDBXLRTSA-N 740.972 2.398 30 10 KEEE CO[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1NS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282501246 UXFXFMAPGFLJIS-CVEARBPZSA-N 502.464 2.101 30 10 KEEE Cc1c(/C=C2/SC(=S)N(CC(=O)O)C2=O)c(N2CCN(Cc3ccccc3)CC2)n(C)c(=O)c1C#N 33812037 GIWJKZBJTMDOAO-UDWIEESQSA-N 523.640 2.173 30 10 KEEE CC(=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n[nH]1)c1ccc([N+](=O)[O-])cc1 1084520560 VJEILJUVGZKMSM-UHFFFAOYSA-N 560.618 2.301 30 10 KEEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)Nc3cc(-c4nnn(CC(=O)O)n4)ccc3O)C(=O)[C@]12C 1615247215 XIQQKPPVMPKSFE-OSGCLTPCSA-N 561.507 2.124 30 10 KEEE COc1cc([C@H](CC(=O)N[C@H](C)C(=O)NCc2cc(=O)n(C)c(=O)n2C)C2=C(O)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@@H](C)CC2=O)ccc1O 1615247912 LYKKIJWRDMPHHD-JIDAPWCOSA-N 755.177 2.199 30 10 KEEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(O)c([N+](=O)[O-])c1)c1ccc2c(c1)OCO2 1862632916 AWVDTLVAWNECAS-JOCHJYFZSA-N 511.487 2.330 30 10 KEEE C=CCn1cc(OCC(=O)Nc2nc(C)c(C(=O)OCC(C)C)s2)c(=O)cc1CN1CCN(C)CC1 1870324994 JLCJHHKPJPFKNY-UHFFFAOYSA-N 517.652 2.377 30 10 KEEE Cc1ccc(Cn2nc(C(=O)N3CCC(OCC#CCN4CCN(C(C)C)CC4)CC3)ccc2=O)cc1 1890530486 XLZLCPVKOCYCLS-UHFFFAOYSA-N 505.663 2.251 30 10 KEEE CC(C)(C)OC(=O)NC[C@@H]1C[C@@H](CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CO1 2282347852 DERFWEXINSMPQU-GJZGRUSLSA-N 502.464 2.255 30 10 KEEE COC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)c1C 2296936508 YHVLKSOMQKGIMN-NRFANRHFSA-N 512.519 2.080 30 10 KEEE Cc1c(NC(=S)N/N=C2\C(=O)N(CC(=O)Nc3ccc(S(N)(=O)=O)cc3)c3ccc(Cl)cc32)c(=O)n(-c2ccccc2)n1C 150372193 BQALOACIXDCBHB-IVQJCJPDSA-N 653.146 2.461 30 10 KEEE C#CCn1c(=NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)sc2cc(S(N)(=O)=O)ccc21 263592242 WTVJZMIODVQLNU-UHFFFAOYSA-N 566.686 2.472 30 10 KEEE CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]2O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C 521399606 LPLVUJXQOOQHMX-VTLODIHKSA-N 822.942 2.246 30 10 KEEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCc2ccc(S(N)(=O)=O)cc2)=C(N)Oc2c1c(C)nn2CC 1864318659 BRKFZBZARYLICI-QFIPXVFZSA-N 523.615 2.435 30 10 KEEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCN2CCOCC2)=C(N)Oc2c1c(C)nn2-c1ccccn1 1864318995 KIJTZBQIUWCSBA-XMMPIXPASA-N 516.602 2.284 30 10 KEEE C=CCN(CC=C)c1nc(NC(=O)/C=C/c2ccc(OC(C)=O)c(OC)c2)n([C@@H]2CCS(=O)(=O)C2)n1 1870002036 AIHKIYKBKAZCSI-LHUXKHBRSA-N 515.592 2.402 30 10 KEEE Cc1cccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCC(OCC#CCN3CCN(C(C)C)CC3)CC2)c1 1890949664 UHGRBSGSJIXDCY-MHZLTWQESA-N 530.735 2.185 30 10 KEEE CC1(C)OB(c2cncc(S(=O)(=O)N[C@@]3(C)CCN(C(=O)OCc4ccccc4)C3)c2)OC1(C)C 2267376667 ZRJLLKKOKLDXOT-DEOSSOPVSA-N 501.414 2.460 30 10 KEEE CC(C)(C)OC(=O)N1CCC(CO)(NS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CC1 2282865976 BGRCRSKLZAIMRU-UHFFFAOYSA-N 502.464 2.088 30 10 KEEE COc1ccc(CNC(=O)CSc2nnc(N/N=C/c3c(C)nn(C(C)C)c3C)n2N)cc1OC 20911414 DRBKERIQACSNNA-OPEKNORGSA-N 501.617 2.258 30 10 KEEE CCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)=C(O)C(=O)N2CCOC)c2ccccc21 101068398 BBASEGCWNKSIOV-MHZLTWQESA-N 539.610 2.217 30 10 KEEE CCCCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21 150456152 KJMGWLLBVHCJRD-MGBGTMOVSA-N 652.770 2.309 30 10 KEEE CC(=O)Nc1cccc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N3CCN(CCO)CC3)C2=O)c1 526694978 INRVFJPDDWTPFI-UHFFFAOYSA-N 520.615 2.016 30 10 KEEE Cc1c(NC(=S)NN=C2C(=O)N(CC(=O)Nc3ccc(S(N)(=O)=O)cc3)c3ccc(Cl)cc32)c(=O)n(-c2ccccc2)n1C 1080436545 BQALOACIXDCBHB-UHFFFAOYSA-N 653.146 2.461 30 10 KEEE 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\OCOCCOC)[C@@H](C)[C@H](O)[C@@]1(C)O 1085194946 RXZBMPWDPOLZGW-HJSIRLJNSA-N 837.058 2.210 30 10 KEEE Cc1ccc([C@H](C#N)NC(=O)[C@H](CO)NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1 1867751303 VLMKNORHTPTWFP-VXKWHMMOSA-N 519.023 2.295 30 10 KEEE C=CCN(CC=C)c1nc(NC(=O)c2ccc3c(c2)C(=O)N(CC(C)C)C3=O)n([C@@H]2CCS(=O)(=O)C2)n1 1870002880 YDQFLKUNOHJBFR-GOSISDBHSA-N 526.619 2.320 30 10 KEEE COc1ccc(Cl)cc1N1C[C@@H](C(=O)Nc2c(C#N)nnn2-c2ccc3c(c2)C(=O)N(C)C3=O)CC1=O 1870150332 CALUTHZZBIRBSM-LBPRGKRZSA-N 519.905 2.018 30 10 KEEE CCCCCCCCn1cc(OCC(=O)N(C)C[C@@H]2CCCO2)c(=O)cc1CN1CCN(CCO)CC1 1870548157 VEGFNCAWEUKNPN-VWLOTQADSA-N 520.715 2.335 30 10 KEEE CS[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1NS(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2282493302 VRXSTKPDONDFSS-HIFRSBDPSA-N 519.520 2.213 30 10 KEEE COc1cc(C=Nn2c(CNC(C)=O)nnc2SCC(=O)NCc2ccccc2)cc(OC)c1OC 2330794428 QZYZGANFAXZEKI-UHFFFAOYSA-N 512.592 2.231 30 10 KEEE CCOc1ccc(C=c2sc3n(c2=O)C(N)=C(C(=O)OC)[C@@H](c2ccc(OCC)cc2)C=3C#N)cc1 252675071 SVXGVTHXOZYKKR-QFIPXVFZSA-N 503.580 2.308 30 10 KEEE CC(C)OC[C@H](O)Cn1c(NN=C/C(Br)=C\c2ccccc2)nc2c1c(=O)nc(O)n2C 254289007 CKJYQBGUVAJYCR-UFKQSMSSSA-N 505.373 2.455 30 10 KEEE O=C(Nc1nc(ON=Cc2ccc([N+](=O)[O-])cc2)nc(N2CCOCC2)n1)NS(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-] 1084575168 LWOBHUDOPLYJCM-UHFFFAOYSA-N 607.949 2.101 30 10 KEEE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)S(=O)(=O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1 2267377562 GCTIYQQOWCUPIX-UHFFFAOYSA-N 570.518 2.421 30 10 KEEE Cc1c(C=C2SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(N2C[C@@H](C)C[C@@H](C)C2)n(C)c(=O)c1C#N 2314457540 ORTZOBQQEHMGEV-LZWOXQAQSA-N 520.702 2.436 30 10 KEEE Cc1cccc(OC[C@@H](O)Cn2c(N/N=C/c3ccc(Br)cc3)nc3c2c(=O)[nH]c(=O)n3C)c1 106843752 AHULERIKQHGAKK-XMQIJXBMSA-N 527.379 2.380 30 10 KEEE CCCCCCCCCCCCOC[C@@H](COC(=O)CS(=O)(=O)O)OC(=O)CS(=O)(=O)O 1082172138 LSGUHLRWRHYNIJ-KRWDZBQOSA-N 504.620 2.155 30 10 KEEE COc1ccc(C=NNc2nc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n[nH]2)cc1 1084135657 OVKIHGMGDRRSOW-UHFFFAOYSA-N 545.647 2.401 30 10 KEEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1 1863946337 XVEXRIZGOVLKAI-NDEPHWFRSA-N 581.666 2.325 30 10 KEEE CSCC[C@H](NC(=O)c1ccc2c(c1)C(=O)N([C@H](C)C(=O)O)C2=O)C(=O)N[C@H](C#N)c1ccc(C)cc1 1867496578 FLVXPVMSTNCUFJ-GQWLDOHISA-N 522.583 2.297 30 10 KEEE CCOC(=O)N1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)N=C2NS(=O)(=O)c3ccccc32)CC1 1869927900 HJKMWBZRLKYRHC-NRFANRHFSA-N 509.588 2.118 30 10 KEEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccc3c(c2)OCO3)cn1CCN1CCOCC1 1870434074 WUXLNGBVWIBNFQ-UHFFFAOYSA-N 510.591 2.101 30 10 KEEE C=CCn1c(C(=O)NCCN2C(=O)CSC2=O)cc2c(N3CCN(c4ccccc4)CC3)ncnc21 1873596172 KIENLNLCLKTEAR-UHFFFAOYSA-N 505.604 2.369 30 10 KEEE Cc1cc(O)c2c(c1)C[C@@H](O)C1=C2C(=O)c2c(O)ccc(O[C@H]3C[C@@H](O)[C@H](O[C@H]4C[C@@H](O[C@H]5CC[C@H](O[C@H]6C[C@@H](O)[C@H](O)[C@@H](C)O6)[C@H](C)O5)[C@H](O)[C@@H](C)O4)[C@@H](C)O3)c2C1=O 936069733 JWAZCKHSPQPXAH-PUUBMBOKSA-N 842.888 2.064 30 10 KEEE in-vitro NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccc(O)c3)[C@H]2c2ccc(O)c(O)c2)cc1 1862590946 CCZSMJRPSKOUMK-JOCHJYFZSA-N 510.524 2.272 30 10 KEEE C=CCN(CC=C)C(=O)C1=C(N)Oc2c(c(C)nn2C)[C@@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1865203810 INEBLIXEOBANJL-DEOSSOPVSA-N 523.634 2.343 30 10 KEEE N#Cc1nnn(-c2ccc(N3CCCCC3)cc2)c1NC(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O 1870155261 DTKXIWISBSXJCS-UHFFFAOYSA-N 500.475 2.272 30 10 KEEE CC(C)(C)OC(=O)NC[C@@H]1CN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CCCO1 2282334680 FLPQVWCICUKXSF-OAHLLOKOSA-N 502.464 2.352 30 10 KEEE CC(C)(C)OC(=O)N1CCOC[C@H](CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282348642 NMHPHDLHXZXHLZ-OAHLLOKOSA-N 502.464 2.209 30 10 KEEE CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@@]3(C=O)[C@H](CC[C@@H]4[C@H]3CC[C@]3(C)[C@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H]1O 67902996 PMTSPAGBAFCORP-RXHWUBSFSA-N 548.673 2.289 30 10 KEEE biogenic CCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)O[C@H]1[C@H](O)[C@@H](O[P@]([O])(=O)O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H]1O)OC(=O)CCCCCCC 888088244 XWZHMBZHKPUOPU-XKEGPWIUSA-N 745.562 2.155 30 10 KEEE N#C[C@@H](c1cccs1)N1CCC(C(=O)N[C@@H](CO)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)CC1 1866867742 RBIAXLSHPVMBKJ-VXKWHMMOSA-N 568.681 2.336 30 10 KEEE CC(C)N1C[C@H](c2nnc(SCC(=O)Nc3nccs3)n2/N=C/c2ccc(O)c(O)c2)CC1=O 1874338294 PCXBSGSUQJXWFE-CCYVPWSASA-N 501.594 2.483 30 10 KEEE Cc1nc(NS(=O)(=O)CC(C)(C)CN2C(=O)c3ccccc3C2=O)ncc1B1OC(C)(C)C(C)(C)O1 2189857273 ADJJXSLXTBGZTI-UHFFFAOYSA-N 514.413 2.148 30 10 KEEE CC(C)(C)OC(=O)N1CC(O)(CN(Cc2ccccc2)C(=O)c2cc(B3OC(C)(C)C(C)(C)O3)n[nH]2)C1 2247916563 ZWLQNZGYRINOIV-UHFFFAOYSA-N 512.416 2.333 30 10 KEEE CCNS(=O)(=O)c1ccc(NC(=O)CSc2nc(N/N=C/c3ccc([N+](=O)[O-])cc3)n[nH]2)cc1 21037379 HWKWLBIMQSOIAC-RGVLZGJSSA-N 504.554 2.188 30 10 KEEE COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1O 1862633676 FGSMLXMBKUZWGM-HSZRJFAPSA-N 526.542 2.439 30 10 KEEE CCN(CC)CCNC(=O)c1ccc(-n2nnc(C#N)c2NS(=O)(=O)c2ccc(OC)cc2OC)cc1 1870098656 PHJLICPSKBSOCB-UHFFFAOYSA-N 527.607 2.029 30 10 KEEE Cn1nc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N(OCc1ccccc1)C1CN(C(=O)OC(C)(C)C)C1 2255949214 VXNXWCODLBGTDH-UHFFFAOYSA-N 548.471 2.461 30 10 KEEE CCn1c(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 100994384 ZYWPHCQQTRNCDX-DDRARERESA-N 536.701 2.050 30 10 KEEE CCOC(=O)[C@@H]1CCCN(C(=O)C(/C=C2\C(=O)ONN2c2ccc(OC)cc2)=NC(=O)c2ccccc2)C1 585673336 BALFZEZBCWSRRK-ZEIBBCHESA-N 520.542 2.445 30 10 KEEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nc(SCCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n[nH]1 1084180109 FGDWNIVZYXVOBI-UHFFFAOYSA-N 610.726 2.350 30 10 KEEE CC1=C2C(=O)[C@@H]3[C@H](CC=C4C[C@H](O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@H]2CC[C@@]12O[C@H]1C[C@@H](C)CN[C@@H]1[C@@H]2C 1565536018 HYDDDNUKNMMWBD-KPUWHGAISA-N 587.754 2.005 30 10 KEEE CC(=O)Oc1ccc(C[C@H](NC(=O)c2ccc3c(c2)C(=O)N(CC(=O)O)C3=O)C(=O)N[C@H](C#N)c2ccc(C)cc2)cc1 1867654044 OHXWVLDIRJOSCK-IZZNHLLZSA-N 582.569 2.323 30 10 KEEE CCCCN(CCO)Cc1cc(=O)c(OCC(=O)Nc2sc3c(c2C#N)CCC3)cn1C[C@@H](C)O 1870324670 UUUKXJFVHAOTHT-QGZVFWFLSA-N 502.637 2.263 30 10 KEEE CCCNC(=O)CSc1nnc([C@@H]2CCCO2)n1N=Cc1ccc(OCCN2CCOCC2)c(OC)c1 2330939134 KCMILRZOXFNKEM-NRFANRHFSA-N 532.667 2.350 30 10 KEEE COc1ccc(CCNC(=O)CSc2n[nH]c(N/N=C/c3cc([N+](=O)[O-])ccc3O)n2)cc1OC 58997527 VGTIXOAGOLXCNW-FOKLQQMPSA-N 501.525 2.333 30 10 KEEE CCCCn1c(N2CCN(CC)CC2)c(/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 100996604 OBHHBICPSZRYNH-ALDSOSFCSA-N 563.771 2.359 30 10 KEEE O=C(CN1CCN(CCNC=C2C(=O)CC(c3ccccc3)CC2=O)CC1)NC1Cc2ccccc2C1 104046788 UJSXNPMZTDJDDI-UHFFFAOYSA-N 500.643 2.077 30 10 KEEE COc1ccc(/C=N/Nc2n[nH]c(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)cc1OC 104434575 AWXZDVVYXDCKKS-PCLIKHOPSA-N 575.673 2.410 30 10 KEEE C/C(=N\Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)[nH]1)c1ccc2c(c1)OCO2 104439271 RKJCNGCIBLNMCV-JVWAILMASA-N 572.673 2.036 30 10 KEEE N=C(N)/N=C(\N)SCC(=O)Nc1c(I)cc(I)cc1I 155640299 HWFKJAUXSOVCNJ-UHFFFAOYSA-N 629.003 2.380 30 10 KEEE Cc1c(Cl)ccc2c1NC(=O)[C@@]21N[C@H](CC(N)=O)[C@H]2C(=O)N(c3sc4c(c3C#N)CCCC4)C(=O)[C@@H]21 504477490 SRSIIWWJRGRROL-XEGFSMQDSA-N 524.002 2.261 30 10 KEEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)/C(=C\NCc3ccc(S(N)(=O)=O)cc3)C(=O)C[C@@H]1C)C2=O 1615248894 NWXCYASTNWBCML-XBCNRDTESA-N 534.974 2.170 30 10 KEEE C=CCn1cc(OCC(=O)Nc2nc(C)c(C(C)=O)s2)c(=O)cc1CN1CCC2(CC1)OCCO2 1870584750 CLCTXDXYTHYBRM-UHFFFAOYSA-N 502.593 2.358 30 10 KEEE Cc1ccc(S(=O)(=O)N=C(CN2CCOCC2)N2CCN(S(=O)(=O)c3ccc(C)cc3)[C@H]2C)cc1 2297312761 KSAJONOSDVKJGJ-NRFANRHFSA-N 520.677 2.075 30 10 KEEE CCCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21 101068425 QJMNBZMKLMYOFY-HKBQPEDESA-N 608.717 2.292 30 10 KEEE C=CCN1C(=O)COc2ccc(C(=O)[C@H](C)Oc3cccc4c3C(=O)N(CCCNC(C)=O)C4=O)cc21 1865818928 ANKJJDJWFHITJO-INIZCTEOSA-N 505.527 2.370 30 10 KEEE C[C@@H](C[S@](C)(=O)=NS(=O)(=O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1)NC(=O)OC(C)(C)C 2282349054 UBGREIRANYWOSF-BYLKAPHFSA-N 503.452 2.081 30 10 KEEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)[C@@H]2COC[C@@H]21 2282862279 APEOQGWAGMTWSE-JKSUJKDBSA-N 500.448 2.056 30 10 KEEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCC(=O)NC3Cc4ccccc4C3)C(=O)[C@@]12C 2297591232 MBZNHLXRJINRKS-LJAQVGFWSA-N 516.550 2.442 30 10 KEEE CCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO[C@@H]1O[C@H](CS(=O)(=O)O)[C@H](O)[C@@H](O)[C@H]1O 1534688774 PVPLOFLVMFDWJG-MIRQWJMRSA-N 556.715 2.084 30 10 KEEE biogenic Cn1nc(C(=O)N[C@H]2CCOC[C@H]2NC(=O)OCc2ccccc2)c(B2OC(C)(C)C(C)(C)O2)c1Cl 2282044458 UNVARMLIRFLEQS-DLBZAZTESA-N 518.807 2.186 30 10 KEEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C(=CNCC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C(=O)C[C@@H]1C)C2=O 2297633221 OXWRNDXDRBJKSC-LSXZYNGTSA-N 596.036 2.130 30 10 KEEE COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@@H](O)[C@@H]3[C@@]2(C)CC1 2297639583 PUAPOUIPTCFMNT-QPXQVILCSA-N 657.717 2.099 30 10 KEEE CCOC(=O)[C@H]1CCCN(c2c(/C=C3/SC(=S)N([C@@H]4CCS(=O)(=O)C4)C3=O)c(C)c(C#N)c(=O)n2CC)C1 100993856 KCUKFAPYNUZSAJ-XKOORFEASA-N 578.738 2.216 30 10 KEEE Cc1cc(O)c2c(c1)C(=O)[C@@]13C(=C(O)[C@H]4[C@H](O)[C@H]1[C@H]1[C@@H](O)[C@@H]3C(O)=C3C(=O)c5c(O)cc(C)cc5C(=O)[C@]341)C2=O 261503686 OYNIPTDPTUSUAY-SYTLDSPQSA-N 542.496 2.011 30 10 KEEE C=CCN(CC=C)c1nc(NC(=O)[C@@H]2CC(=O)N([C@H](C)c3ccccc3)C2)n([C@@H]2CCS(=O)(=O)C2)n1 1870004991 SKICHJDDVICQCN-HMXCVIKNSA-N 512.636 2.364 30 10 KEEE N#Cc1nnn(-c2ccc(I)cc2)c1NS(=O)(=O)c1ccc2nc(O)oc2c1 1870099811 ZSIXXZHGGXTIQM-UHFFFAOYSA-N 508.257 2.391 30 10 KEEE CC(C)(C)OC(=O)NC[C@H]1CN(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)CCO1 2282844119 YJXUMQDOPZMPGY-INIZCTEOSA-N 502.464 2.103 30 10 KEEE COc1c(C=CC(=O)c2c(O)[nH]c(=O)n(C)c2=O)c(CCN(C)C(=O)c2ccccc2Cl)cc2c1OCO2 2296291926 DGOUWLPBTXBXJC-UHFFFAOYSA-N 541.944 2.381 30 10 KEEE COc1cc(C=NNc2nc3c(c(O)nc(=O)n3C)n2C[C@@H](O)c2ccccc2)cc(Br)c1O 2327753862 HBSXGERAOHVMDW-OAHLLOKOSA-N 529.351 2.492 30 10 KEEE O=C(CCSc1n[nH]c(N/N=C/c2cccs2)n1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 20834204 UNYVVWLXQCFLRJ-KGENOOAVSA-N 521.650 2.454 30 10 KEEE Cc1c(/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(NCc2ccc3c(c2)OCO3)n(C)c(=O)c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c1ccc(N2C(=O)c3ccc(C(=O)N[C@H](CO)C(=O)Nc4cccc(C#N)c4)cc3C2=O)cc1OC 1866578504 FWTCONSTLBQETP-OAQYLSRUSA-N 514.494 2.105 30 10 KEEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])cn1CCNC(C)=O 1870696595 KJQZMMFZKUIUPX-UHFFFAOYSA-N 513.551 2.093 30 10 KEEE C#CCNC(=O)[C@@H](C)S(=O)(=O)C(C)(C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 1882493960 GRKNJHZSSJNHAQ-ZHRRBRCNSA-N 512.584 2.310 30 10 KEEE C#CCOCCOCCS(=O)(=O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2074671353 UREPZAMEQYIVSN-HSZRJFAPSA-N 501.557 2.060 30 10 KEEE CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@@]3(C=O)[C@H](CC[C@@H]4[C@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H]1O 2080454724 PMTSPAGBAFCORP-ORRZMBLUSA-N 548.673 2.289 30 10 KEEE CC(C)(C)OC(=O)NC[C@H]1CN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CCCO1 2282876347 BRRQOWKYEMLLBR-HNNXBMFYSA-N 502.464 2.352 30 10 KEEE CCOC(=O)C1CCN(c2c(C=C3SC(=S)N([C@H]4CCS(=O)(=O)C4)C3=O)c(C)c(C#N)c(=O)n2CC)CC1 2314463202 ZAKSMMAPMQBZIC-KRWDZBQOSA-N 578.738 2.216 30 10 KEEE COC(=O)c1cc(NC(=S)/N=C(\Nc2nc(C)cc(C)n2)N2CCC(C(N)=O)CC2)cc(C(=O)OC)c1 14161090 PBZJPZBUDBAOGW-UHFFFAOYSA-N 527.607 2.029 30 10 KEEE CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(N/N=C/c3cn(C)nc3C)n2)cc1 20424221 DEUDDDRJCFHPLX-SRZZPIQSSA-N 505.630 2.054 30 10 KEEE CC(=O)OC[C@H](OC(C)=O)[C@@H]1OC(=O)C(=N\Nc2ccc([N+](=O)[O-])cc2)/C1=N\Nc1ccc([N+](=O)[O-])cc1 101570506 WJENUNQQKHBGQA-VAYHUBNMSA-N 528.434 2.159 30 10 KEEE CN(C)S(=O)(=O)c1ccc(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1 102532957 SISGNEIXWVTLFV-RKKARLDVSA-N 534.034 2.344 30 10 KEEE COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)N2CCC[C@@H](COc3cc(C#N)ccn3)C2)cc1 1892089099 NOLWKKGIUGIBDV-OAQYLSRUSA-N 516.620 2.168 30 10 KEEE CC(C)(C)OC(=O)N[C@](C)(CO)CNS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2267703867 DBOZJHUVEXOCSJ-IBGZPJMESA-N 510.871 2.255 30 10 KEEE CO[C@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1NS(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282506792 XMGUQEUYYACKOM-CVEARBPZSA-N 502.464 2.350 30 10 KEEE CC(C)(C)OC(=O)NCC[S@@](C)(=O)=NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1 2282840774 PLSVFHGMPUYNRV-JGCGQSQUSA-N 506.427 2.436 30 10 KEEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2329011981 HKOJSLQOIGIJGP-MRXNPFEDSA-N 531.595 2.182 30 10 KEEE C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(CCCS(=O)(=O)c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CC1 204865467 KJTPXPDYDSPGJA-SFHVURJKSA-N 566.530 2.482 30 10 KEEE CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(NN=Cc3cc(OC)c(OC)c(OC)c3)n2N)cc1 1083901324 CKANMTSBPNQDHG-OAHLLOKOSA-N 592.704 2.271 30 10 KEEE COc1ccc(C(=O)CSc2nnc(NN=Cc3cc(OC)c(O)c([N+](=O)[O-])c3)n2N)cc1OC 1084120532 LBMQGEFFACRCFY-UHFFFAOYSA-N 503.497 2.053 30 10 KEEE C=CCOC(=O)c1sc(NC(=O)C(=O)Nc2ccc(N3CCOCC3)nc2)c(C(=O)OCC)c1C 1860748932 OVNPTOQHPVKVRP-UHFFFAOYSA-N 502.549 2.385 30 10 KEEE CC(C)(C)OC(=O)N1CCCO[C@H](CNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282852237 MNEPDOBWBZSNHL-MRXNPFEDSA-N 502.464 2.352 30 10 KEEE CCO[C@@H]1C[C@H](NC(=O)OC(C)(C)C)[C@@H]1NS(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282880519 KBKUOJWVYYZEMF-UXLLHSPISA-N 502.464 2.396 30 10 KEEE C/C(=N/OCC(=O)O[C@H](C)C(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C)c1ccc2c(c1)OCO2 59485838 OCSMQVFUWUPZGX-MKCIMWKDSA-N 505.549 2.285 30 10 KEEE N#C/C(C(=O)N1CCOCC1)=c1/s/c(=C/c2ccc(OC(F)F)cc2)c(=O)n1-c1ccc(F)cc1 97993593 ZFRZIQMCCCYCHO-CWNTWMSNSA-N 501.486 2.001 30 10 KEEE CC(=O)OC(C)(C)/C=C\C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(CO)C(=O)C[C@]12C 1083803601 IHTCCHVMPGDDSL-FLHOYYIHSA-N 574.711 2.472 30 10 KEEE O=C(NCCCN1CCCC1=O)[C@H](CSCc1ccccc1)N=C1NS(=O)(=O)c2ccccc21 1869931991 OVKAJWCEVDTMRG-FQEVSTJZSA-N 500.646 2.156 30 10 KEEE CN(CC1CCN(C(=O)c2cc3c(=O)n(C)c(=O)n(C)c3n2Cc2ccccc2)CC1)c1ncccc1C#N 1891524839 DMCGAKVAHHDQSQ-UHFFFAOYSA-N 525.613 2.342 30 10 KEEE O=C(CCSc1nnc(N/N=C/c2ccccc2[N+](=O)[O-])[nH]1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 253579446 ZQOGDQAEYDBAJT-HZHRSRAPSA-N 560.618 2.301 30 10 KEEE CCCCCCCCCCCC(=O)Nc1ccc2c(c1)C(=O)O[C@@]21c2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)cc2Oc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc21 616587749 SLIWIQKBDGZFQR-DOWXRVKKSA-N 853.915 2.471 30 10 KEEE CCCNC(=O)CSc1nnc(CNC(C)=O)n1/N=C/c1cc(Br)c(O)c(OCC)c1 1874432525 KDOPOEXDLWUDJO-NUGSKGIGSA-N 513.418 2.282 30 10 KEEE CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C=C(C2=O)[C@H](OC)[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O 101641771 DWFFHRSGCPBMKD-OOJAHTAHSA-N 560.644 2.059 30 10 KEEE CO[C@@H]1[C@@H](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](N(C)C)[C@@H]1O 616582511 SUBWVHAACKTENX-VWEKHGHSSA-N 698.895 2.054 30 10 KEEE C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C)C(=O)N[C@H](CCSC)C(=O)O)CC[C@@]4(C)[C@H]3[C@H](O)C[C@]21C 1565535875 ROTCNZAVWSFMFU-COLPORDJSA-N 603.782 2.484 30 10 KEEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCc2cccc(Cl)c2)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865723507 ACFBOVTYUYVRBN-LJQANCHMSA-N 508.962 2.313 30 10 KEEE CCCC[C@H](NC(=O)c1ccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1)C(=O)Nc1ccccc1C#N 1866654201 DCVNUUQRHCZKIF-UNMCSNQZSA-N 517.629 2.446 30 10 KEEE CN1CCN(Cc2cc(=O)c(OCC(=O)Nc3sc4c(c3C#N)CCC4)cn2CCc2cnc[nH]2)CC1 1870324581 QPIMLIWFOHLOFB-UHFFFAOYSA-N 521.647 2.001 30 10 KEEE CN1CCN(CC#CCOC2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)CC1 1891330326 SIWRSFRRFITHOB-UHFFFAOYSA-N 504.531 2.034 30 10 KEEE CO[C@H]1C[C@@H](C)CC2=C(NCCN(C)C)C(=O)C=C(NC(=O)C(C)=C/C=C\[C@@H](OC)[C@H](OC(=N)O)/C(C)=C/[C@@H](C)[C@H]1O)C2=O 2065322063 KUFRQPKVAWMTJO-YYFAOLACSA-N 616.756 2.327 30 10 KEEE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CCN(S(=O)(=O)N2CCC[C@@H](C#N)C2)CC1 2236200487 HKSRVFLORYOIBE-SFHVURJKSA-N 501.650 2.257 30 10 KEEE CC(C)(C)OC(=O)N[C@H]1COC[C@H]1NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2282505147 ZJNBTKYCYKQCMI-JKSUJKDBSA-N 502.826 2.210 30 10 KEEE CN([C@@]1(CNC(=O)OC(C)(C)C)CCOC1)S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282852287 NGOWCUPKQKAXTB-OAQYLSRUSA-N 502.464 2.352 30 10 KEEE C#CCNC(=O)O[C@H](C)c1cc(OC)c(OCCCC(=O)NCCOCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@H]3NC(=O)N[C@@H]32)cc1[N+](=O)[O-] 2297748826 HRHZIAGPIYYJMG-HCQGWPAZSA-N 780.898 2.191 30 10 KEEE C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCCOCCOCCCC(=O)ON1C(=O)CCC1=O 616581179 RECMXKKHQKNSPA-HHHXNRCGSA-N 605.644 2.454 30 10 KEEE O=C(CCSc1n[nH]c(NN=Cc2ccc([N+](=O)[O-])cc2)n1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 1084286574 VQHFQOOBUOIUCV-UHFFFAOYSA-N 560.618 2.301 30 10 KEEE COCCn1cc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)n[nH]2)cn1 1084560045 WCPQAHNPEYIHSI-KRWDZBQOSA-N 561.694 2.245 30 10 KEEE COc1cc([C@@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCCO)ccc1OCCN1CCOCC1 1862604081 PCDAXQCAWVZOCU-XMMPIXPASA-N 512.559 2.073 30 10 KEEE C=CCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(OCc2ccccc2Cl)cc1 1865722619 VZYVCHRNXNOMEW-LJQANCHMSA-N 508.962 2.313 30 10 KEEE CCCCCCCCC(=O)Nc1nc(N2CCN(c3ncccn3)CC2)nn1[C@@H]1CCS(=O)(=O)C1 1870074794 DZPXCUDGFNLLSM-LJQANCHMSA-N 504.661 2.443 30 10 KEEE CCN=c1nc(N2CCN(C(=O)[C@H]3SCC(=O)N(C(C)C)[C@H]3c3ccc(C#N)cc3)CC2)cc(C)[nH]1 1890608906 GGRRPPCZBZCDEX-ZEQRLZLVSA-N 507.664 2.253 30 10 KEEE CC(C)(C)OC(=O)N1CCC[C@@](CO)(NS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282338227 QCVIOCRESXFVNA-OAQYLSRUSA-N 502.464 2.088 30 10 KEEE CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O 253530293 XQCGNURMLWFQJR-OEUIKRKZSA-N 548.673 2.433 30 10 KEEE CC(C)NC(=O)CN1CCN(C(=O)CSc2n[nH]c(NN=Cc3ccc(Cl)cc3Cl)n2)CC1 1084120522 ITMNBTQAGSQROE-UHFFFAOYSA-N 513.455 2.318 30 10 KEEE C=CC[N+](C)(C)[C@H]1C[C@@H](C)O[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)[C@@H]1O 1848433131 DFBGMUWTXDVSEL-JICHSMAMSA-N 775.010 2.486 30 10 KEEE 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]1O 1857787879 ACTOXUHEUCPTEW-OXBYEKQESA-N 843.065 2.325 30 10 KEEE COc1ccc(Cc2nnc(N3CCN([C@@H](C)C(=O)Nc4ccc(C#N)cc4)CC3)nc2O)cc1OC 1859429838 OHDAZCVLKIHREQ-KRWDZBQOSA-N 503.563 2.206 30 10 KEEE CCCCCCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1cc(OC)ccc1OC 1865723632 SHAFJWMXJQLFQG-IBGZPJMESA-N 500.596 2.273 30 10 KEEE Cc1c(C=C2SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(N2CCN(Cc3ccccc3)CC2)n(C)c(=O)c1C#N 2314457210 AHBIZDITBLLAQB-FQEVSTJZSA-N 583.761 2.276 30 10 KEEE Cc1ccc(S(=O)(=O)/N=C(/CN2CCOCC2)N2CCN(S(=O)(=O)c3ccc(C)cc3)[C@@H]2C)cc1 27570501 KSAJONOSDVKJGJ-AGHKFTSRSA-N 520.677 2.075 30 10 KEEE CCCCCCCCCC[C@H](C)[C@@H]1OC(=O)[C@H](CO)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]1C 248196149 PVAWVKQDYYTSIE-LQDRYOBXSA-N 541.730 2.198 30 10 KEEE biogenic Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(SCCC(=O)Nc2ccc(S(N)(=O)=O)cc2)[nH]1 253563279 FGDWNIVZYXVOBI-OGLMXYFKSA-N 610.726 2.350 30 10 KEEE CC(=O)NS(=O)(=O)c1ccc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N3CCCC3)C2=O)cc1 526694490 NTQCKPZWXVTEES-UHFFFAOYSA-N 525.612 2.368 30 10 KEEE CC(C)(C)OC(=O)N1CCCO[C@@H](CNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282329198 JLHQNKOULBCRLJ-HNNXBMFYSA-N 502.464 2.352 30 10 KEEE C=CCN1C(=O)/C(=c2\sc3nc(=O)c(Cc4ccccc4)nn3c2=O)c2cc(Br)ccc21 34989053 CLFASEZPSQZIOU-HNENSFHCSA-N 507.369 2.315 30 10 KEEE CCn1cc(C(=O)N2CCC(OCC#CCN3CCN(C(C)C)CC3)CC2)c(=O)c2cc3c(cc21)OCO3 1891398231 IVZSAHWWCJWOBH-UHFFFAOYSA-N 522.646 2.401 30 10 KEEE CC(C)(C)OC(=O)NCCc1nc(=NS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)s[nH]1 2282331851 SMIPQHDSKDMRTK-UHFFFAOYSA-N 516.476 2.189 30 10 KEEE COCCN1CC(=O)C(c2nc(C)cs2)=C1NC(=O)[C@@H]1CC(=O)N(c2cc(Cl)ccc2OC)C1 1873710321 AEUFFSPBCNDIFI-CQSZACIVSA-N 504.996 2.483 30 10 KEEE COCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccc(Cl)cc1 2297743967 UWHZEAKCCYALMP-NRFANRHFSA-N 520.991 2.429 30 10 KEEE CCOC(=O)C1CCN(c2c(/C=C3\SC(=S)N(CCOC)C3=O)c(C)c(C#N)c(=O)n2C)CC1 33447453 MEINXCWAGAPKHB-PDGQHHTCSA-N 504.634 2.193 30 10 KEEE CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@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]1O 605695308 SUBWVHAACKTENX-NYXXBZBMSA-N 698.895 2.054 30 10 KEEE C=CCOC(=O)c1sc(NC(=O)COc2cn(Cc3ccccc3)c(CN3CC(O)C3)cc2=O)nc1C 1870323597 YPXZUOQZGPTHQE-UHFFFAOYSA-N 524.599 2.198 30 10 KEEE O=C(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc1c2occc2cc2ccc(=O)oc12)ON1C(=O)CCC1=O 2060423303 NYAIZUPIKUHJQX-UHFFFAOYSA-N 899.937 2.115 30 10 KEEE C[C@H](CC(=O)C[C@@](C)(O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)[C@H](O)[C@@]12C)[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C[C@H]3O)C(=O)O 2085667572 HHCQRNABFNZPFW-XTHJYYNASA-N 548.673 2.217 30 10 KEEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1C(=O)N(OCc1ccccc1)C1CN(C(=O)OC(C)(C)C)C1 2247944246 MZDPTGNKVFMAOL-UHFFFAOYSA-N 513.404 2.308 30 10 KEEE CS[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1NS(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2282493307 VRXSTKPDONDFSS-UKRRQHHQSA-N 519.520 2.213 30 10 KEEE COc1ccc(C(C)=NNc2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@@H](O)COc2cccc(C)c2)cc1 2327754140 HUZQTIBGDJKZRJ-LJQANCHMSA-N 506.563 2.027 30 10 KEEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)Nc3ccc4[nH]c(=O)c(=O)[nH]c4c3)C(=O)[C@]12C 1615243694 PEZDTDMXIDZQLL-VMMYIZNOSA-N 503.467 2.211 30 10 KEEE C=CCN(CC=C)C(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1ccc2c(c1)C(=O)N(CCCN(C)C)C2=O 1868610648 IBCKJCGCDILCPY-RUZDIDTESA-N 518.614 2.482 30 10 KEEE Cc1nnc2ccc(N3CC(N(C)C(=O)[C@@H]4SCC(=O)N(C(C)C)[C@@H]4c4ccc(C#N)cc4)C3)nn12 1890975919 VFIWWPLRWJNFCA-DNQXCXABSA-N 504.620 2.045 30 10 KEEE O=C(COCC1[C@@H]2CCC#CCC[C@@H]12)NCCOCCOCCOCCNC(=O)COCC1[C@@H]2CCC#CCC[C@@H]12 2049382336 GQTSPAHINKYTJN-BIYDSLDMSA-N 572.743 2.181 30 10 KEEE CN(C[C@H](O)CNC(=O)OC(C)(C)C)S(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2267420537 YUIMMXYSPCNIQY-GFCCVEGCSA-N 510.871 2.207 30 10 KEEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C[C@@H]1CCO 2282339400 XYJGYCSAWPREQB-INIZCTEOSA-N 502.464 2.040 30 10 KEEE CO[C@H]1C[C@@H](C)CC2=C(O)C(=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 263600824 KKZJVQQMUCBLHR-GXQBJLDZSA-N 546.617 2.320 30 10 KEEE biogenic Nn1c(NN=Cc2c(O)ccc3ccccc23)nnc1SCCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 1083973304 BVJMKVHZURPNCX-UHFFFAOYSA-N 596.695 2.439 30 10 KEEE COc1cc(C=NNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OCc1ccccc1[N+](=O)[O-] 1084196925 QMNSFATYKJZPIQ-UHFFFAOYSA-N 550.576 2.487 30 10 KEEE CCc1nnc(CN(C(=O)CSc2nnc(NN=Cc3c(C)nn(C(C)C)c3C)n2N)C(C)C)o1 1084495588 HETJWXDSWULVLZ-UHFFFAOYSA-N 503.637 2.307 30 10 KEEE C[C@@H](C(=O)NCc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2C#N)cc1)N1C(=O)c2ccccc2C1=O 1858669980 GLYUGEHHZLCJEZ-INIZCTEOSA-N 531.550 2.370 30 10 KEEE C=CCn1cc(OCC(=O)Nc2sc(C(=O)OC)c(C)c2C(=O)OC)c(=O)cc1CSCCO 1870227444 YPXQTOQJIWJNNQ-UHFFFAOYSA-N 510.590 2.220 30 10 KEEE CC(=O)NCc1nnc(SCC(=O)Nc2nccs2)n1/N=C/c1cc(Br)ccc1O 1874433838 ZZNMSDCBEMOMCZ-QPSGOUHRSA-N 510.399 2.452 30 10 KEEE CCN1CCN(CC#CCOC2CCN(C(=O)[C@H]3OCC(=O)N(C(C)C)[C@@H]3c3ccc(OC)cc3)CC2)CC1 1890543481 GMSJFSDWHNFKGH-WDYNHAJCSA-N 540.705 2.021 30 10 KEEE CC(C)(C)OC(=O)NC1(CNS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)COC1 2267710715 ZVOMJZKRNCTDQQ-UHFFFAOYSA-N 508.855 2.273 30 10 KEEE CC(C)(C)OC(=O)N1CC[C@H](OCCNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282334004 WBDRPKCFXBUOEO-HNNXBMFYSA-N 502.464 2.352 30 10 KEEE COc1ccc(C(=O)CSc2nnc(N/N=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2N)cc1OC 253574939 UAWRTPXCZRWZGH-ZVBGSRNCSA-N 502.469 2.247 30 10 KEEE CCn1cc(CN2CCNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)C2)cc1C#N 952868928 JCDSHQULWXWUNP-WGFGNGDISA-N 650.784 2.095 30 10 KEEE N#Cc1ccccc1NC(=O)NS(=O)(=O)c1ccc(CCNC(=O)CN2C(=O)c3ccccc3C2=O)cc1 1858993717 UYLDABGSACPNKU-UHFFFAOYSA-N 531.550 2.024 30 10 KEEE N#CCCN(CC(=O)O)C(=O)c1c[nH]c2c(I)cc(Br)cc2c1=O 1866452674 XVGHIELXTYXGRV-UHFFFAOYSA-N 504.078 2.336 30 10 KEEE C=CCN(CC=C)C(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1 1868644004 VWADEVTYSCHNFH-DNQXCXABSA-N 530.668 2.189 30 10 KEEE CCOC(=O)c1ccc(N2C[C@H](C(=O)Nc3c(C#N)nnn3Cc3cc([N+](=O)[O-])cc4c3OCOC4)CC2=O)cc1 1870109019 GVBRGFRDZXNIPB-QGZVFWFLSA-N 561.511 2.141 30 10 KEEE C=CCn1c(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc2c(NCCN3CCOCC3)ncnc21 1873616116 DVAABVOJVNJHJA-UHFFFAOYSA-N 504.639 2.366 30 10 KEEE CC1(C)OB(c2ccsc2S(=O)(=O)N[C@@H]2CCOC[C@@H]2NC(=O)OCc2ccccc2)OC1(C)C 2267369765 BCNPDBYRXMXYOL-MOPGFXCFSA-N 522.454 2.410 30 10 KEEE C=CCN1C(=O)N[C@@H](c2ccccc2Cl)C2=C1CN(CC(=O)N1CCC[C@H](C(=O)OCC)C1)C2=O 34791879 OOAAZFIDUYCYQY-AOMKIAJQSA-N 500.983 2.490 30 10 KEEE CC(C)=NOc1nc(NC(=O)NS(=O)(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])nc(N(C)C)n1 59366573 KMUJHXJBTFUDDS-UHFFFAOYSA-N 506.423 2.150 30 10 KEEE CCCCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2CCN(C)C)c2ccccc21 101068310 DHLBWRAESXJBHV-PMERELPUSA-N 596.706 2.148 30 10 KEEE COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2CCCNC=O)ccc1OCCN1CCOCC1 1863981527 BBCLYGQYNAOCRW-RUZDIDTESA-N 559.566 2.399 30 10 KEEE C=CCOc1ccccc1[C@H]1C(C(=O)NCc2ccccc2Cl)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865713868 KBINAQUPNBOJIO-IBGZPJMESA-N 508.962 2.313 30 10 KEEE N#Cc1nc(-c2cccs2)oc1N1CCC(C(=O)N2CCN(c3cc(N4CCOCC4)cnn3)CC2)CC1 1891609180 PJPQXEXVHUKDPF-UHFFFAOYSA-N 534.646 2.467 30 10 KEEE COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)N2CCC[C@H](COc3cc(C#N)ccn3)C2)cc1 1892089097 NOLWKKGIUGIBDV-NRFANRHFSA-N 516.620 2.168 30 10 KEEE CC(C)(C)OC(=O)NC[C@@H]1C[C@@H](NS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CCO1 2282338352 MTNZKEVIXIICHZ-GJZGRUSLSA-N 502.464 2.398 30 10 KEEE CCO[C@@H]1C[C@@H](NC(=O)OC(C)(C)C)[C@H]1NS(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282880517 KBKUOJWVYYZEMF-BFYDXBDKSA-N 502.464 2.396 30 10 KEEE CCCCn1c(N2CCN(CC)CC2)c(C=C2SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314459742 OBHHBICPSZRYNH-GOSISDBHSA-N 563.771 2.359 30 10 KEEE O=C(CSc1n[nH]c(N/N=C/c2cccs2)n1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 20834201 XVPVFGZVDGCKLI-UDWIEESQSA-N 507.623 2.064 30 10 KEEE Cc1nn(-c2ccccc2)c(N2CCCCC2)c1/C=N/Nc1nnc(Sc2nc3c(c(=O)n(C)c(=O)n3C)n2C)[nH]1 253566909 JNGMJSJQJOGOFT-JFLMPSFJSA-N 574.675 2.170 30 10 KEEE C[C@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@@H](OC(=O)C[N+](C)(C)C)CC[C@]34C=O)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 503927033 KFPMAYKBBLAZFX-PQCQSAEMSA-N 504.644 2.155 30 10 KEEE CC1=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](CO)C=C(C)C(=O)c2c(O)c(C)c(O)c3c2C(=O)C=C(NC1=O)C3=O 936069965 PHKOJKSYBBXXED-PWHOOIANSA-N 655.741 2.027 30 10 KEEE in-vitro CC(C)N1CCN(CC#CCOC2CCN(C(=O)[C@H]3CCCCN3S(=O)(=O)c3ccccc3)CC2)CC1 1890953199 XRYIHRMLXRUINU-HHHXNRCGSA-N 530.735 2.267 30 10 KEEE NC(=O)CSc1nnc(NC(=O)CSc2nnc(N/N=C/c3ccc(Br)cc3)[nH]2)s1 104438384 OUJGVBWHDIKMBZ-BLLMUTORSA-N 528.443 2.173 30 10 KEEE C=CC[C@@H](NC(=O)[C@H](CCS(C)(=O)=O)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 757328580 AWAWPHUWTSJVSR-FCHUYYIVSA-N 500.573 2.474 30 10 KEEE COC(=O)c1ccc(C=NNc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n2N)cc1 1084173043 CTVRXRFQRCUZRI-UHFFFAOYSA-N 572.673 2.130 30 10 KEEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(CCO)CC2)=C(N)Oc2c1c(-c1ccccc1)nn2C 1865222065 BONGIMZSXAAACH-QHCPKHFHSA-N 515.614 2.483 30 10 KEEE CC(=O)Oc1ccc(C[C@H](NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)C(=O)N2CCC(C(N)=O)CC2)cc1 1868794544 CZSSDDSWUICTRZ-LOSJGSFVSA-N 565.696 2.401 30 10 KEEE CCN(CC)c1ccc(-n2nnc(C#N)c2NC(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c(C)c1 1870155594 VHTPQLUAMBYIOJ-UHFFFAOYSA-N 502.491 2.437 30 10 KEEE CC1(C)OB(c2cccc3c2CCN(S(=O)(=O)CCCN2C(=O)c4ccccc4C2=O)C3)OC1(C)C 2149928743 KTBVRIZRXUETPL-UHFFFAOYSA-N 510.421 2.360 30 10 KEEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NCCC1(O)CN(C(=O)OC(C)(C)C)C1 2282325162 AFAQNPJZMIWJJZ-UHFFFAOYSA-N 502.464 2.006 30 10 KEEE CC(C)(C)OC(=O)N1C[C@@H]2OCCN(S(=O)(=O)c3ccc(B4OC(C)(C)C(C)(C)O4)s3)[C@H]2C1 2282337000 ISGAABIVZIATBN-GJZGRUSLSA-N 500.448 2.056 30 10 KEEE O=C(CCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21)NCCCCCC(=O)ON1C(=O)CCC1=O 72399446 UIHQNXWSOQGALQ-OXYPMYLPSA-N 680.869 2.349 30 10 KEEE in-vitro CCCCCCCC/C=C\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 96077699 XEMIVMKTVGRFTD-REDSNERGSA-N 947.832 2.362 30 10 KEEE in-vitro CN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21 101068526 YDLWKNZIWGLLJO-WJOKGBTCSA-N 608.717 2.292 30 10 KEEE C=CCN(CC=C)Cc1cc(=O)c(OCCN2C(=O)c3ccccc3C2=O)cn1CCCN1CCOCC1 1870378147 LZGJULGYIFSGCF-UHFFFAOYSA-N 520.630 2.420 30 10 KEEE C=CCn1cc(/C=N/Nc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N[C@H](C)CC)cc3)n[nH]2)cn1 59832050 XOVFONYXLFUPDO-XHADFYDMSA-N 517.641 2.441 30 10 KEEE CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(=O)[C@@]2(NS(=O)(=O)c1nnc(N)s1)C(F)(F)F 78397569 BYPSFTJWDKRUHT-GOSISDBHSA-N 501.512 2.390 30 10 KEEE CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1CS(=O)(=O)c1ncc(B2OC(C)(C)C(C)(C)O2)cn1 208081564 OIQQNQNRPBKVMN-RBUKOAKNSA-N 552.503 2.090 30 10 KEEE N[S@](=O)(O)=C1C=CC(=NC(=O)CCn2c3c(sc2=O)[C@@H]2c4ccccc4OC[C@H]2CS3)C=C1 585657649 KIBHZUITLCSPQQ-DJJJIMSYSA-N 503.627 2.443 30 10 KEEE CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2c(F)cc(F)cc2F)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862465855 HILCRKTUUCLOLW-HXUWFJFHSA-N 521.404 2.498 30 10 KEEE COc1cc(/C=N/n2c(CNC(C)=O)nnc2SCC(=O)NC2CCCCC2)cc(OC)c1OC 1874434070 LUECBUMQYPXORT-BRJLIKDPSA-N 504.613 2.363 30 10 KEEE CCn1c(N2CCN(CCO)CC2)c(C=C2SC(=S)N(C3CCCC3)C2=O)c(C)c(C#N)c1=O 2314426113 LMFIQYVQZCKBJZ-UHFFFAOYSA-N 501.678 2.306 30 10 KEEE CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc(C(=O)OC)c(C)c3C#N)cc2)CC1 9472694 QWLVJMLKRVYWGM-UHFFFAOYSA-N 520.589 2.430 30 10 KEEE CO[C@@H]1[C@@H](OC(C)=O)CC(=O)O[C@@H](C)C[C@@H]2O[C@H]2/C=C/C(=O)[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](OC(=O)CC(C)C)[C@H](C)O2)[C@@H](N(C)C)[C@H]1O 575232067 FQVHOULQCKDUCY-WGMHCFDLSA-N 841.989 2.433 30 10 KEEE COc1ccc(CCNC(=O)CSc2n[nH]c(NN=Cc3cc([N+](=O)[O-])ccc3O)n2)cc1OC 1084026498 VGTIXOAGOLXCNW-UHFFFAOYSA-N 501.525 2.333 30 10 KEEE NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3cccc(Br)c3)n2)cc1 1084594877 TYSKBBZARACVJE-UHFFFAOYSA-N 510.399 2.391 30 10 KEEE CC(=O)N[C@@H]1[C@H](O/N=C2\C(=O)N(CCCOc3ccc(C)cc3)c3ccccc32)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 1615581252 YMXXLFZBXQQWPC-PKGHATFTSA-N 639.658 2.188 30 10 KEEE CCC[C@@H](NC(=O)c1ccc(N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1ccccc1C#N 1866908984 OBZZWGJXHUIVEQ-ILBGXUMGSA-N 523.659 2.405 30 10 KEEE C=CCN(CC=C)C(=O)[C@H](CCCC)NC(=O)c1ccc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1 1868811288 IOYLEOZNPPCVSU-DQEYMECFSA-N 516.708 2.485 30 10 KEEE Cn1nc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N(CCNC(=O)OC(C)(C)C)Cc1ccccc1 2243435324 OYUJESMPDYMLPG-UHFFFAOYSA-N 520.461 2.435 30 10 KEEE COc1ccc(N2C[C@H](c3nnc(SCC(N)=O)n3N=Cc3ccc4c(c3)OCCO4)CC2=O)cc1 2325880676 LNKOHFCCMZHJQA-MRXNPFEDSA-N 508.560 2.038 30 10 KEEE COc1cc(C=Nn2c(SC)nnc2[C@H]2CC(=O)N(C(C)C)C2)ccc1OCCN1CCOCC1 2328989031 VYZFMEUCARTCNP-IBGZPJMESA-N 502.641 2.326 30 10 KEEE N#CCCOC[C@@H]1O[C@H](O[C@]2(COCCC#N)O[C@H](COCCC#N)[C@H](OCCC#N)[C@@H]2OCCC#N)[C@@H](OCCC#N)[C@H](OCCC#N)[C@H]1OCCC#N 257618754 XCKPLVGWGCWOMD-ZGRQRITOSA-N 766.809 2.108 30 10 KEEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nnc(SCC(=O)NCc2ccc(F)cc2)n1N 1084204286 LPQMGPKMUSUUQZ-UHFFFAOYSA-N 564.651 2.316 30 10 KEEE C=CCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(OCc2ccc(Cl)cc2)cc1 1865722267 NSHLIIRVOCHVPZ-LJQANCHMSA-N 508.962 2.313 30 10 KEEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C(=CNCC(=O)Nc3ccc(C(N)=O)cc3)C(=O)C[C@H]1C)C2=O 2297633442 SPIVVOAKEJQELO-RYZVSIALSA-N 541.944 2.060 30 10 KEEE COC(=O)[C@H]1O[C@@](C)(OCC(=O)[C@]2(O)CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@@]5(C)[C@@H]4C(=O)C[C@]32C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 1081828250 CLQNVGOVYUQPOV-OWIZCSRTSA-N 690.739 2.097 30 10 KEEE COc1ccc(CCN2C(=O)c3ccc(C(=O)N[C@H](CO)C(=O)N[C@H](C#N)c4ccc(C)cc4)cc3C2=O)cc1 1867510166 WOMIXRWGFUTJIN-CLJLJLNGSA-N 540.576 2.314 30 10 KEEE CCOC(=O)CN(C)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1 1868784140 VTOQGJURDXOCCP-FCHUYYIVSA-N 512.632 2.479 30 10 KEEE CC1(C)OB(c2scnc2CS(=O)(=O)N[C@H]2CCN(C(=O)OCc3ccccc3)C2)OC1(C)C 2255796699 VNTSZODFHPUZCZ-KRWDZBQOSA-N 507.443 2.273 30 10 KEEE COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@@H]3[C@@]2(C)CC1 2297639585 PUAPOUIPTCFMNT-TZXWPQJMSA-N 657.717 2.099 30 10 KEEE CC(C)(C)OC(=O)N[C@@H]1C[C@]2(NS(=O)(=O)c3cscc3B3OC(C)(C)C(C)(C)O3)CO[C@H]1C2 2359275880 VOVKVDNLZLXBRK-LRAJWGHMSA-N 500.448 2.150 30 10 KEEE COC(=O)[C@H]1O[C@@](C)(OCC(=O)[C@]2(O)CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]4C(=O)C[C@]32C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 1081828255 CLQNVGOVYUQPOV-RYGFRNFASA-N 690.739 2.097 30 10 KEEE CC(C)C[C@@H]1NC(=O)CN(C(=O)CC2=C(c3ccccc3)CCC2=O)CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C1=O 1616069511 RSAALRQONUMRMF-NSQMQTOTSA-N 643.785 2.257 30 10 KEEE COc1cc(/C=N/n2c(C)nnc2SCC(=O)Nc2nccs2)ccc1OCCN1CCOCC1 1874532252 WKCIBXOMFFOURO-ZVHZXABRSA-N 517.637 2.376 30 10 KEEE CCOc1ccc(N2C(=O)C(=Cc3ccc(CN(CCC#N)S(C)(=O)=O)o3)C(=O)NC2=S)cc1 2297462943 IRVCWHPYPQCVOZ-UHFFFAOYSA-N 502.574 2.185 30 10 KEEE CC1(C)[C@@H](O[C@H]2O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C 169289785 LPLVUJXQOOQHMX-CTTQMQMTSA-N 822.942 2.246 30 10 KEEE C=CCOC(=O)C1=C(C)N=c2sc(=C3C(=O)N(C)c4ccccc43)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 254487633 PKOGCGUOHFHVLU-HSZRJFAPSA-N 529.574 2.236 30 10 KEEE C=CCn1cc(OCC(=O)NCCc2ccc(OC)cc2)c(=O)cc1CN1CCN(C(=O)OCC)CC1 1870642869 DRHHBJJCYZIFEX-UHFFFAOYSA-N 512.607 2.055 30 10 KEEE C[C@@H]1CN(S(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C[C@H]1CNC(=O)OC(C)(C)C 2282832194 LCASTJGRBCKABP-HUUCEWRRSA-N 501.480 2.365 30 10 KEEE CC(=O)NCc1nnc(SCC(=O)Nc2ccc(F)cc2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2330731484 RGQGCHZPLFLFQP-UHFFFAOYSA-N 529.510 2.346 30 10 KEEE COCCn1cc(C=NNc2nc(SCC(=O)Nc3ccc(I)cc3)n[nH]2)cn1 1084336549 KZZHWWLNCFTBPK-UHFFFAOYSA-N 526.364 2.429 30 10 KEEE CC1(C)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]2O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@@]21C 1775963322 LPLVUJXQOOQHMX-IWOUFRJISA-N 822.942 2.246 30 10 KEEE N#Cc1nnn(-c2ccc(N3CCCCC3)cc2)c1NC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O 1870155247 DDBYXOPRMZXADJ-UHFFFAOYSA-N 500.475 2.272 30 10 KEEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)n1N 1084289425 QEOUVGYDSHVLAP-UHFFFAOYSA-N 590.670 2.271 30 10 KEEE C[C@H]1Oc2ccc(-c3nn(-c4ccc(N5CCOCC5)cc4)cc3/C=N\NC(N)=S)cc2N(C)C1=O 1857807317 AWWCFCUJSRGZEP-BIOVLPJHSA-N 505.604 2.287 30 10 KEEE CC[C@@](C)(NC(=O)c1ccc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1ccc(C#N)cc1 1866907968 CCRXFSHCQHIMJM-RPLLCQBOSA-N 523.659 2.405 30 10 KEEE CCOc1cc(/C=N/n2c(SCC(N)=O)nnc2[C@@H]2CCCO2)ccc1OCC(=O)N(CC)CC 1874444691 IUWBPHXNTHMNIV-PYGAFPFSSA-N 504.613 2.235 30 10 KEEE C=CCn1c(Cn2nnc3ccccc32)nnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 104430763 LIIRTNWGIDJDKA-UHFFFAOYSA-N 554.658 2.009 30 10 KEEE COc1ccc(CNC(=O)CSc2nnc(N/N=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[nH]2)cc1OC 253563155 FCMLPRWGQBAQQM-LSHDLFTRSA-N 516.496 2.493 30 10 KEEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(SCC(=O)Nc2ccccc2[N+](=O)[O-])n1N 253566672 JFEDVKHSEFAWES-JFLMPSFJSA-N 577.631 2.408 30 10 KEEE O=C1ONN(c2ccccc2)/C1=C\C(=NC(=O)c1ccccc1)C(=O)N1CCN(C(=O)c2ccco2)CC1 585673341 BEIAJKKHMZWDAY-FWXSJQQISA-N 513.510 2.212 30 10 KEEE C=CCN(CC=C)c1nc(=NCCc2ccc(S(N)(=O)=O)cc2)nc(Nc2ccc3n[nH]cc3c2)[nH]1 1871631203 YJCYITBDRJHVFV-UHFFFAOYSA-N 505.608 2.394 30 10 KEEE CCOc1ccc(-n2c(=O)/c(=C\c3ccc(C(=O)OC)cc3)s/c2=C(/C#N)C(=O)N2CCCC2)cc1 6270387 XRVKFMQFRUJRLP-JIPKOMPFSA-N 503.580 2.210 30 10 KEEE COc1cc(/C=N/Nc2nnc(SCCC(=O)Nc3cccc([N+](=O)[O-])c3)n2N)cc(OC)c1OC 20920077 UVSNIWFVGIWUSH-FSJBWODESA-N 516.540 2.493 30 10 KEEE Cc1c(/C=C2/SC(=S)N(CC(=O)O)C2=O)c(N2CCN(c3ccccc3F)CC2)n(C)c(=O)c1C#N 100992819 BZRSOHLTUVOFSB-YBFXNURJSA-N 527.603 2.317 30 10 KEEE 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]1O 642811111 ACTOXUHEUCPTEW-XIUVFRHNSA-N 843.065 2.325 30 10 KEEE 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\OC)[C@@H](C)[C@H](O)[C@@]1(C)O 1078028273 HPZGUSZNXKOMCQ-VNOQDTMYSA-N 762.979 2.219 30 10 KEEE CCOC(=O)[C@@H]1CCCN(c2c(/C=C3\SC(=S)N([C@H]4CCS(=O)(=O)C4)C3=O)c(C)c(C#N)c(=O)n2CC)C1 1772723076 KCUKFAPYNUZSAJ-NNGZJBJESA-N 578.738 2.216 30 10 KEEE CC(=O)Oc1ccc(C[C@@H](NC(=O)c2cc(C)cc(S(N)(=O)=O)c2)C(=O)Nc2ccccc2C#N)cc1 1867234950 MAHNVKCURMTZFY-XMMPIXPASA-N 520.567 2.419 30 10 KEEE C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)N3CCC(OCC#CCN4CCN(C)CC4)CC3)cc2)C1 1890889244 ANNOTQSLMINZGI-ZEQRLZLVSA-N 530.735 2.225 30 10 KEEE CC(C)(C)OC(=O)N1CCO[C@](C)(CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282347774 CEDZTBHWWMNDOL-OAQYLSRUSA-N 502.464 2.352 30 10 KEEE CC(C)(C)OC(=O)N[C@@H]1[C@@H]2CCO[C@@H]2[C@@H]1NS(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282491718 MGGQZAPMYDWYJJ-DXEWXGHRSA-N 500.448 2.006 30 10 KEEE Cc1sc(C)c(S(=O)(=O)NC[C@](C)(CO)NC(=O)OC(C)(C)C)c1B1OC(C)(C)C(C)(C)O1 2282839241 AVVHTVTWKBGQGT-OAQYLSRUSA-N 504.480 2.218 30 10 KEEE CC(C)(C)OC(=O)N[C@H]1CC[S@](=O)(=NS(=O)(=O)c2ccccc2B2OC(C)(C)C(C)(C)O2)C1 2282843469 NXARSCRQNNEZJD-BBFFTDKLSA-N 500.448 2.440 30 10 KEEE CCO[C@@H]1C[C@@H](NC(=O)OC(C)(C)C)[C@H]1NS(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282848794 RXOUWUBCEZECCH-BZUAXINKSA-N 502.464 2.396 30 10 KEEE Cn1c(Cn2c3ccccc3c(=O)c3ccccc32)nn([C@H]2CC(=NNC(N)=S)[C@H]3OC[C@H]2O3)c1=S 254393981 UAIBFOYGYOEOSD-JQVVWYNYSA-N 521.628 2.343 30 10 KEEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](C(=O)O)[C@@H](O)c1ccccc1 1565535715 BAYQCOHYDZEZIK-JZUAAKGISA-N 625.715 2.416 30 10 KEEE CCN(CC)CCNC(=O)c1ccc(-n2nnc(C#N)c2NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1 1870137462 OIXLCTCAYLDRES-UHFFFAOYSA-N 521.578 2.489 30 10 KEEE CC(C)(C)N1C[C@H](c2nnc(SCCCO)n2/N=C/c2cc3c(cc2[N+](=O)[O-])OCCO3)CC1=O 1874277420 RQLWZFQSSHHZBU-AQXNZCSYSA-N 504.569 2.429 30 10 KEEE CCn1c(=O)c2cc(S(=O)(=O)N3CCC(CN(C)c4ncccc4C#N)CC3)ccc2n(CC)c1=O 1891754900 OPDICHCZFVEBBK-UHFFFAOYSA-N 510.620 2.007 30 10 KEEE CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(c2cc3c(N)ncnn3c2)[C@H](O)[C@@H]1O)Oc1ccccc1 2069434721 NSLHYTYFAHESNI-QKIFCFNRSA-N 602.585 2.312 30 10 KEEE C=CCn1c(=NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)sc2cc(S(N)(=O)=O)ccc21 254489277 WPNJTFRGDURBPI-HOTGVXAUSA-N 550.684 2.075 30 10 KEEE CO[C@@H]1[C@@H](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](N(C)C)[C@@H]1O 575231832 SUBWVHAACKTENX-YFMHVPHCSA-N 698.895 2.054 30 10 KEEE COCNc1nc(/C(=N/OC)C(=O)N[C@@H]2C(=O)N3[C@H]2SC=C(/C=C\c2scnc2C)[C@@H]3C(=O)OCOC(=O)C(C)(C)C)cs1 575416966 GRGJDBCJDWTVLF-KTFNFFGXSA-N 664.788 2.730 30 10 KEEE Cc1nn(C)cc1C=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)n[nH]1 1083967848 LJFICECLRAPENV-UHFFFAOYSA-N 505.630 2.100 30 10 KEEE COC(=O)c1ccccc1NC(=O)CSc1n[nH]c(NN=Cc2cc(OC)c(O)c([N+](=O)[O-])c2)n1 1084534371 FMYLFWMGQDWMNE-UHFFFAOYSA-N 501.481 2.391 30 10 KEEE N#Cc1nc(-c2cccs2)oc1N1CCC(C(=O)N2CCN(c3ccnc(N4CCOCC4)n3)CC2)CC1 1891608987 FEAUEBPCQBTUGE-UHFFFAOYSA-N 534.646 2.467 30 10 KEEE CN(C[C@@H](O)CN(C)S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1)C(=O)OC(C)(C)C 2282413640 HSDVVQAZEWGIOD-MRXNPFEDSA-N 504.480 2.037 30 10 KEEE CC1(C)OB(c2scnc2CS(=O)(=O)N2C[C@@H]3C[C@H]2[C@@H]3NC(=O)OCc2ccccc2)OC1(C)C 2334274084 ZKYOYZDNCZYZPD-YTQUADARSA-N 519.454 2.271 30 10 KEEE Cc1cccc(OC[C@@H](O)Cn2c(N/N=C/c3cc(Br)ccc3O)nc3c2c(=O)[nH]c(=O)n3C)c1 106922317 XQQOUFXRWWDQTQ-HWYIRHLISA-N 543.378 2.086 30 10 KEEE [N-]=[N+]=Nc1ccc(Cc2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(C(=O)CCc3ccc(O)cc3)c2O)cc1 139945401 YNRPWRKJTWTRME-FSKOWZIRSA-N 567.551 2.330 30 10 KEEE COc1ccc(OC[C@@H](O)Cn2c(NN=C(C)c3cccc([N+](=O)[O-])c3)nc3c2c(=O)nc(O)n3C)cc1 254590423 UNBOFMLPGRVSOI-KRWDZBQOSA-N 523.506 2.028 30 10 KEEE CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccc(N=Nc2ccccc2)cc1)C(=O)NCC(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCN=C(N)N)C(=O)O 256009046 WLJYNHBZKOQNNI-ITGKQZKFSA-N 776.896 2.464 30 10 KEEE 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)COCCOC)[C@@H]2O)[C@](C)(O)C[C@H](C)/C(=N\O)[C@H](C)[C@@H](O)[C@]1(C)O 575232260 IMMLOPKYAWSSNJ-BRVMXISESA-O 838.066 2.182 30 10 KEEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nnc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)n1N 1084375143 BEIRIEWAUNQFRH-UHFFFAOYSA-N 577.631 2.408 30 10 KEEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874337249 HKOJSLQOIGIJGP-FVWOBLMASA-N 531.595 2.182 30 10 KEEE CO[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 2282313715 OROZIOVWXYIOOE-HUUCEWRRSA-N 502.464 2.268 30 10 KEEE CCCOc1ccc(N2C(=O)C[C@H](N3CCN(CCN=CC4C(=O)CC(C)(C)CC4=O)CC3)C2=O)cc1 2293931007 PYZGAFABTPGNIH-QHCPKHFHSA-N 510.635 2.370 30 10 KEEE COCCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1ccc(C)cc1 2297745753 AQDJFMKKEAOVFT-HSZRJFAPSA-N 514.600 2.474 30 10 KEEE COc1ccc(OC[C@H](O)Cn2c(N/N=C(C)\C=C\c3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 1108099 ILTDGNZRCHTIIA-XHXNECOTSA-N 504.547 2.373 30 10 KEEE COCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1ccc(OC)cc1 111201941 OAEAPXOAZKGERG-UGUGFTGJSA-N 530.599 2.174 30 10 KEEE CC(C)(C)OC(=O)N1CCS(=O)(=NS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CC1 2267718254 QKFCWUQJZFMXCL-UHFFFAOYSA-N 506.477 2.455 30 10 KEEE CC(C)(C)OC(=O)NC[C@H]1C[C@H](NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CCO1 2282349520 ZRZWNSMPLOHMKP-HUUCEWRRSA-N 502.464 2.398 30 10 KEEE CO[C@H]1CN(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C[C@H]1NC(=O)OC(C)(C)C 2282883897 HISIBHXQXKKEDE-CVEARBPZSA-N 502.464 2.101 30 10 KEEE CCOc1ccc(C=NNc2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@@H](O)COc2cccc(C)c2)cc1 2327754195 XSAVYFPALIXZFF-LJQANCHMSA-N 506.563 2.027 30 10 KEEE CCCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)cc1Br 14647576 OGZQLTCBASBFPL-UHFFFAOYSA-N 514.427 2.327 30 10 KEEE C=CCNC(=O)C1=C(N)Oc2c(c(C(F)(F)F)nn2C)[C@@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1864284923 MJCSEQDBXNSRIU-SFHVURJKSA-N 537.539 2.155 30 10 KEEE CC[C@](C)(NC(=O)c1ccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1)C(=O)Nc1cccc(C#N)c1 1866655633 MPGJTHMAQHOVNU-REWPJTCUSA-N 503.602 2.056 30 10 KEEE CCCNC(=O)CSc1nnc(CCC)n1/N=C/c1ccc(OCCN2CCOCC2)c(OC)c1 1874506752 SPGBKZWCJOLTEI-YZSQISJMSA-N 504.657 2.451 30 10 KEEE Cc1cc(N2CCN(C(=O)[C@@H]3SCC(=O)N(C(C)C)[C@@H]3c3ccc(C#N)cc3)CC2)nc(N(C)C)n1 1890532702 OELQJMGLJWKXKW-DNQXCXABSA-N 507.664 2.465 30 10 KEEE CCOc1cc([C@H]2C(=C(O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCOC)ccc1O 2296348767 GEIHMVUXKRZXRF-NRFANRHFSA-N 504.561 2.109 30 10 KEEE CCCN1C(=O)[C@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21 101075708 LIYUSTCGKXXQIL-IIMAJNMQSA-N 595.674 2.376 30 10 KEEE CCCCN1C(=O)[C@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2CCN(C)C)c2ccccc21 101075765 DMDHYSQGSDVXRJ-SSEXGKCCSA-N 596.706 2.148 30 10 KEEE COc1ccc(O)c(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n[nH]2)c1 1084386956 MTNYKUMUZXEFLW-UHFFFAOYSA-N 531.620 2.480 30 10 KEEE N#Cc1ccccc1NC(=O)[C@@H](CO)NC(=O)c1cc(-c2ccc(Cl)cc2)n([C@H]2CCS(=O)(=O)C2)n1 1866636498 UIHGVLUMRDGQPV-GHTZIAJQSA-N 527.990 2.164 30 10 KEEE C=CCN(CC=C)Cc1cc(=O)c(OCCC(=O)OCC)cn1CCc1ccc(S(N)(=O)=O)cc1 1870454057 KXQGMXXYWBPCDW-UHFFFAOYSA-N 503.621 2.244 30 10 KEEE C=C(CS(=O)(=O)N=[S@](C)(=O)N1CCCN(C(=O)OC(C)(C)C)CC1)B1OC(C)(C)C(C)(C)O1 2282498814 JUPISMNJDFAJOR-YTTGMZPUSA-N 507.484 2.459 30 10 KEEE CC(C)(C)OC(=O)N1CCOC[C@@H](CNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282854238 PBJQTPWVXNDSIG-HNNXBMFYSA-N 502.464 2.209 30 10 KEEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nnc(SCC(=O)Nc2ccccc2)n1N 1083951479 HZEWSTMGBXORFZ-UHFFFAOYSA-N 532.634 2.499 30 10 KEEE CCc1nnc(CNC(=O)CSc2n[nH]c(NN=Cc3c(C)nn(-c4ccccc4)c3N(C)C)n2)o1 1084383750 ICHNDIZSPUNKBG-UHFFFAOYSA-N 509.600 2.165 30 10 KEEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CC)c(CN(CCOC)CCOC)cc2=O)nc1C 1870323423 QEYYPDWXXVAOAY-UHFFFAOYSA-N 522.624 2.088 30 10 KEEE N#Cc1nccnc1O[C@@H]1CCCN(C(=O)C[C@@H]2CSc3nc4c(cnn4-c4ccccc4)c(=O)n32)C1 1891839310 VFSROVDFSKRWDJ-QZTJIDSGSA-N 514.571 2.351 30 10 KEEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCN(Cc3nnnn3-c3cccc(F)c3)CC2)[C@@H]1c1ccc(C#N)cc1 1892000688 GYYHAIAVGOZNLY-UIOOFZCWSA-N 548.648 2.411 30 10 KEEE C=CCOC(=O)C1=C(C)N=c2sc(=C3C(=O)N(C(C)=O)c4ccccc43)c(=O)n2[C@H]1c1cccs1 254447305 GUBJGKYTILGSJD-FQEVSTJZSA-N 505.577 2.289 30 10 KEEE Cc1nnc(CSc2nnc(NC(=O)CSc3n[nH]c(NN=Cc4cc([N+](=O)[O-])ccc4O)n3)s2)o1 1084360910 KASNSANMIKESQG-UHFFFAOYSA-N 549.580 2.431 30 10 KEEE CC(=O)O[C@@H](C[C@@H]1[C@H](C)OC(=O)[C@@H]1C)[C@@](C)(O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@@]4(C)[C@@H]3CC[C@@]12C 1565536568 GFPSWBAAJFSDOH-CZVCJGIYSA-N 562.700 2.461 30 10 KEEE Cc1nc(SCc2cc(=O)c(OCc3n[nH]c(=N)s3)cn2CCOCCO)c(C#N)c(C)c1C 1870306734 AGKNIJMLIAGBMX-UHFFFAOYSA-N 502.622 2.185 30 10 KEEE N#Cc1c(NC(=O)COc2cn(CCCCCCO)c(CN3CC(O)C3)cc2=O)sc2c1CCC2 1870325955 WGWKTHUHIJOKCQ-UHFFFAOYSA-N 500.621 2.017 30 10 KEEE Cc1cc(S(=O)(=O)NCCN(C[C@@H](C)O)C(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282319106 ORMLBDZNDOJXCD-OAHLLOKOSA-N 504.480 2.252 30 10 KEEE COc1cc(CNC(=O)CSc2nnc(N/N=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[nH]2)cc(OC)c1 253567931 KQTCKIUEILQPRC-LSHDLFTRSA-N 516.496 2.493 30 10 KEEE Cn1c(=O)c2c(nc(Sc3n[nH]c(NN=Cc4ccccc4OCc4ccccc4)n3)n2C)n(C)c1=O 1084510890 LLFXJMJRDBFPHZ-UHFFFAOYSA-N 517.575 2.265 30 10 KEEE CN1CCN(S(=O)(=O)c2cccc(C(=O)N[C@H](Cc3ccc(O)cc3)C(=O)Nc3ccccc3C#N)c2)CC1 1866592278 CDIZQCGGYGQXKY-AREMUKBSSA-N 547.637 2.180 30 10 KEEE N#Cc1c(NC(=O)COc2cn(CCCn3ccnc3)c(CN3CCOCC3)cc2=O)sc2c1CCC2 1870326038 ZCMBDFKBZKVINA-UHFFFAOYSA-N 522.631 2.407 30 10 KEEE C#CCOc1cn(CCc2ccc(S(N)(=O)=O)cc2)c(CN2CCN(c3ccccc3F)CC2)cc1=O 1870562532 KPYQHOBLKSLNEB-UHFFFAOYSA-N 524.618 2.212 30 10 KEEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1C[C@@H](O)C[C@@H](NC(=O)OC(C)(C)C)C1 2282835920 ZQHAIXHQUHPYQG-CABCVRRESA-N 502.464 2.004 30 10 KEEE CC1(C)OB(c2cnc(NS(=O)(=O)C[C@](C)(F)CN3C(=O)c4ccccc4C3=O)c(F)c2)OC1(C)C 2283676763 XTLPPZRHOJTUQE-HSZRJFAPSA-N 521.351 2.286 30 10 KEEE Cc1c(C=C2SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(N2CCC[C@H](C)C2)n(C)c(=O)c1C#N 2314457436 JVQZGYLBEKWHJR-DZGCQCFKSA-N 506.675 2.190 30 10 KEEE COc1cc(CN(/C(O)=N/S(=O)(=O)c2ccc(C)cc2)[C@@H]2CCS(=O)(=O)C2)cc(OC)c1OC 39915147 FFJDNEGQPNTYJO-QGZVFWFLSA-N 512.606 2.313 30 10 KEEE CO[C@@H]1C2=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](O)[C@H](OC)C[C@H]1C)C2=O 1078028189 DWFFHRSGCPBMKD-OVAKNFTMSA-N 560.644 2.473 30 10 KEEE CC1=C2C(=O)[C@@H]3[C@H](CC=C4C[C@H](O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@H]2CC[C@@]12O[C@H]1C[C@H](C)CN[C@@H]1[C@@H]2C 1565536019 HYDDDNUKNMMWBD-YFQVVBFLSA-N 587.754 2.005 30 10 KEEE 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(OCC(N)=O)cc1)C2=O 1614472654 ZZDYQTIRSVXTKQ-AEHIASMSSA-N 637.045 2.053 30 10 KEEE C[C@H]1CCc2c(sc(NC(=O)COc3cccc4c3C(=O)N([C@H]3CCC(=O)NC3=O)C4=O)c2C#N)C1 1865751151 JTVYQNUYCLNCEE-LRDDRELGSA-N 506.540 2.163 30 10 KEEE C=CCN(CC=C)C(=O)[C@H](CCC)NC(=O)c1ccc(N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1 1868812398 XLLHXLBCSLITEX-RPWUZVMVSA-N 502.681 2.095 30 10 KEEE CC(C)C[C@@H](C(=O)Nc1c(C#N)nnn1-c1ccc2c(c1)C(=O)N(C)C2=O)N1C(=O)c2ccccc2C1=O 1870144340 YRJXGWYAAOVRBH-FQEVSTJZSA-N 511.498 2.014 30 10 KEEE CC(C)(C)OC(=O)NC[C@H]1C[C@H](NS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CCO1 2282338354 MTNZKEVIXIICHZ-HUUCEWRRSA-N 502.464 2.398 30 10 KEEE O=C(CCSc1nnc(N/N=C/c2ccc(O)cc2)[nH]1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 104438069 QFJBWSPEYJEQIN-HZHRSRAPSA-N 531.620 2.098 30 10 KEEE C=C1NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](CCCCCCCCC)OC1=O 107132234 FVHOUXKYAQHQLA-FHVICOEPSA-N 539.714 2.322 30 10 KEEE biogenic CCCC[C@H](NC(=O)[C@H](C)NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C)C(=O)O 607737243 UPGNPFVWNGZMBG-MGYQNTPTSA-N 646.778 2.377 30 10 KEEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nnc(SCC(=O)Nc2ccccc2[N+](=O)[O-])n1N 1083975695 JFEDVKHSEFAWES-UHFFFAOYSA-N 577.631 2.408 30 10 KEEE CSCC[C@H](NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3[C@@H](O)C[C@]21C)C(=O)O 1565536765 JMHBPDMXNPKEIY-GGMWKKQZSA-N 593.739 2.435 30 10 KEEE CC(C)(C)OC(=O)N[C@H]1CC[S@@](=O)(=NS(=O)(=O)c2cccc(B3OC(C)(C)C(C)(C)O3)c2)C1 2282343628 QYQXOUBAIBOXKY-KNTRGWTASA-N 500.448 2.440 30 10 KEEE CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3cnn(C(C)C)c3)n2N)cc1 104460672 MYCCZSQFSLRWAP-GQLBNTDBSA-N 534.672 2.023 30 10 KEEE C=CCOC(=O)C1=C(C)N=c2sc(=C3C(=O)N(C)c4ccccc43)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 254487634 PKOGCGUOHFHVLU-QHCPKHFHSA-N 529.574 2.236 30 10 KEEE C=C[C@]1(C)CC(=O)[C@]2(O)[C@](C)(O1)[C@H](OC(C)=O)[C@H](OC(=O)CCN(C)C)[C@@H]1C(C)(C)CC[C@@H](O)[C@@]12C 256444256 RSOZZQTUMVBTMR-WTBBAUATSA-N 509.640 2.023 30 10 KEEE 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\OCOCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O 1070093668 HPSZFRAOTAULNG-QVYYOVPSSA-N 867.084 2.184 30 10 KEEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccc(O)c3)[C@@H]2c2ccc(O)c([N+](=O)[O-])c2)cc1 1863934787 QBTOXXBRPLSTQE-QFIPXVFZSA-N 539.522 2.474 30 10 KEEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCc2c[nH]c3ccccc23)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865713009 OEJFNXYINHYLPG-QFIPXVFZSA-N 527.581 2.184 30 10 KEEE CCOCCOC(=O)COc1cn(CCNC(C)=O)c(CSc2nc(C)c(C)c(C)c2C#N)cc1=O 1870186613 MJJYGXRYDNJCHX-UHFFFAOYSA-N 516.620 2.427 30 10 KEEE C=CCN=c1nc(Nc2ccc(I)cc2)[nH]c(N2CCN(c3ncccn3)CC2)n1 1871704345 NJNCXTUEAFPVLW-UHFFFAOYSA-N 515.363 2.356 30 10 KEEE C=CCn1c(CCc2ccc(I)cc2)nnc1Sc1nc2c([nH]1)c(=O)n(C)c(=O)n2C 105157653 HRGMBUFNNWKMOE-UHFFFAOYSA-N 549.398 2.279 30 10 KEEE CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3cn(C)nc3C)n2)cc1 1084347743 FPTKPENDMNPPJN-CYBMUJFWSA-N 505.630 2.100 30 10 KEEE CN(C)Cc1cc(=O)c(OCC(=O)Nc2sc3c(c2C#N)CCC3)cn1CCN1C(=O)CSC1=O 1870325787 OTQJUTXIOGJDFK-UHFFFAOYSA-N 515.617 2.045 30 10 KEEE C=CCn1cc(OCC(=O)Nc2ccc3c(c2)OCO3)c(=O)cc1CN1CCN(c2ccccn2)CC1 1870434733 ZRDDKMWOCYVVMK-UHFFFAOYSA-N 503.559 2.498 30 10 KEEE C=CCn1cc(OCC(=O)Nc2ccc(Br)cc2)c(=O)cc1CN1CCN(C(C)=O)CC1 1870727356 NMHSYFIUNQYCPN-UHFFFAOYSA-N 503.397 2.478 30 10 KEEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)C[C@H]3CSc4nc5c(c(=O)n43)CCCC5)CC2)CC1 1890393240 CFJMNOBDMDMDJH-QFIPXVFZSA-N 527.735 2.196 30 10 KEEE COCCn1c(=NC(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2cc(S(C)(=O)=O)ccc21 254624000 MXWCUNIASRGIPF-UHFFFAOYSA-N 575.694 2.312 30 10 KEEE 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]1O 255191938 ACTOXUHEUCPTEW-PUAFBMFCSA-N 843.065 2.325 30 10 KEEE CSCC[C@H](NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3[C@H](O)C[C@]21C)C(=O)O 1565536769 JMHBPDMXNPKEIY-TVCPJYJHSA-N 593.739 2.435 30 10 KEEE C=CCN1C(=O)COc2ccc(C(=O)CN3CCN(S(=O)(=O)c4cc(Cl)ccc4OC)CC3)cc21 1858634858 ZTSXZPNMYFKHEO-UHFFFAOYSA-N 520.007 2.449 30 10 KEEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)c1 1862709407 UXNHMLXTMZAXHI-QHCPKHFHSA-N 525.514 2.285 30 10 KEEE C=CCn1cc(OCC(=O)Nc2ccc(I)cc2)c(=O)cc1CN1CCOCC1 1870596872 RGGZSJDKHQNMED-UHFFFAOYSA-N 509.344 2.489 30 10 KEEE CC(C)(C)OC(=O)N[C@@]1(CO)CCCN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282856783 YCXLMADDDOOTNQ-NRFANRHFSA-N 502.464 2.088 30 10 KEEE COc1ccc(CNC(=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 1075947829 SDXJHGRWOPPZRZ-GHMVGRGESA-N 520.538 2.483 30 10 KEEE C=CCN(CC=C)C(=O)NS(=O)(=O)c1ccc(CNC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)cc1 1858657258 LUFRKANUFKUJPL-KRWDZBQOSA-N 510.572 2.060 30 10 KEEE C=C1C(=O)[C@@]23C[C@H]1[C@H](O)[C@H](OC(C)=O)[C@@H]2[C@]1(C)[C@H](OC(C)=O)C[C@H](OC(C)=O)C(C)(C)[C@H]1C[C@H]3OC(C)=O 2053649379 UHAGZLPOLNCLEQ-PXBLGBSSSA-N 534.602 2.292 30 10 KEEE CC(C)(C)OC(=O)N1CCC[C@](O)(CNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282494432 YKVPWZOTIGRRTM-NRFANRHFSA-N 502.464 2.088 30 10 KEEE COCC1(NS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)sc2C)CN(C(=O)OC(C)(C)C)C1 2282831055 DPUQRFZSFXXPQQ-UHFFFAOYSA-N 502.464 2.270 30 10 KEEE COCC[C@@H](CNS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1)NC(=O)OC(C)(C)C 2282842279 VUODNNXYKZPAQR-INIZCTEOSA-N 504.480 2.397 30 10 KEEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(SCC(=O)NCc2ccc(F)cc2)n1N 253568766 LPQMGPKMUSUUQZ-OKCVXOCRSA-N 564.651 2.316 30 10 KEEE 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)N1CCC[C@@H]1C(=O)O 1565537250 OZYIJRBLAGRFLQ-POPFQYRWSA-N 559.656 2.188 30 10 KEEE N#CC(C(=O)N1CCOCC1)=c1sc(=Cc2cc([N+](=O)[O-])ccc2OCC(=O)Nc2ccccc2)c(=O)n1-c1ccccc1 1772724874 AZJSSHIMOVXICS-UHFFFAOYSA-N 611.636 2.187 30 10 KEEE O=C(O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21 1857791880 RDPHILIVZGITGY-UHFFFAOYSA-N 728.836 2.437 30 10 KEEE CN[C@@](C#N)(Cn1c(C)nc(I)c1I)C1CCOCC1 2208072840 SEFGYFXADMFZKA-ZDUSSCGKSA-N 500.122 2.309 30 10 KEEE Cc1ccccc1-n1c(=O)/c(=C\c2ccccc2C(F)(F)F)s/c1=C(\C#N)C(=O)NCCN1CCOCC1 105754803 BCJXBRWNXUXTGM-JKKXZILISA-N 542.583 2.178 30 10 KEEE 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)NCCCCC(=O)O 1565536722 CWHCNVXQPZJHLP-NINJPWCBSA-N 561.672 2.484 30 10 KEEE COc1cc(C(=O)NCC(=O)Nc2c(C#N)nnn2Cc2ccc(C(=O)OC(C)C)cc2)cc(OC)c1OC 1870107235 ZCDUQHCVLCHZQM-UHFFFAOYSA-N 536.545 2.158 30 10 KEEE N#Cc1c(NC(=O)COc2cn(CCCCCO)c(CN3CCC(O)CC3)cc2=O)sc2c1CCC2 1870324552 PKOAWYPIAZKDRQ-UHFFFAOYSA-N 514.648 2.407 30 10 KEEE C=CCN(CC=C)Cc1cc(=O)c(OCCN2C(=O)c3ccccc3C2=O)cn1CCN1CCOCC1 1870378336 UMHSJSJKEGBPSP-UHFFFAOYSA-N 506.603 2.030 30 10 KEEE CC1(C)OB(c2csc(CNS(=O)(=O)C[C@@](C)(F)CN3C(=O)c4ccccc4C3=O)c2)OC1(C)C 2108229680 UYWSNZNANJZDDH-QHCPKHFHSA-N 522.429 2.491 30 10 KEEE CC(C)(C)OC(=O)N[C@@H]1[C@@H]2CCO[C@@H]2[C@@H]1NS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282347198 UOJJHEVNLWDIFQ-SVGFKBNWSA-N 500.448 2.006 30 10 KEEE Cc1cc(S(=O)(=O)N2C[C@H](O)C[C@H]2CNC(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282840274 FPTDQWVWXFTUNQ-LSDHHAIUSA-N 502.464 2.004 30 10 KEEE CC(C)(C)OC(=O)NC[C@]1(O)CCCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282858927 FUGYHZUQRIYMCO-OAQYLSRUSA-N 502.464 2.088 30 10 KEEE Cc1c(C=C2SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(N2C[C@@H](C)C[C@H](C)C2)n(C)c(=O)c1C#N 2314457541 ORTZOBQQEHMGEV-OFQRWUPVSA-N 520.702 2.436 30 10 KEEE COc1cc(OC)c(OC)cc1C=Nn1c(Cc2ccc(OC)c(OC)c2)nnc1SCC(N)=O 2326736253 AGHBHQAKSISZME-UHFFFAOYSA-N 501.565 2.372 30 10 KEEE Cn1cnnc1Sc1ccc(/C=c2/s/c(=C(/C#N)C(=O)N3CCCC3)n(-c3ccccc3)c2=O)cc1[N+](=O)[O-] 102963847 HZKIUNGKOFCNRA-XQWBXMLZSA-N 559.633 2.212 30 10 KEEE Cc1ccc(C)c(-n2c(=O)/c(=C/c3ccc(OC(F)F)cc3)s/c2=C(/C#N)C(=O)NCCN2CCOCC2)c1 102963931 PJDRKQFAHDZHEH-JIHVENOJSA-N 554.619 2.069 30 10 KEEE COC(=O)[C@@H]1CCCN1C(=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 1565537114 KGCYEHKRMXHVDC-VCCORXNCSA-N 571.667 2.485 30 10 KEEE Nc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccccc2C(=O)O)c1 1862559461 OPWSYVVCLWJFDO-OAQYLSRUSA-N 507.524 2.393 30 10 KEEE COc1cc([C@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2C[C@H](C)O)ccc1OCCN1CCOCC1 1862604767 XLGQMRCPQYLQED-XDHUDOTRSA-N 512.559 2.071 30 10 KEEE C=CCN(CC=C)C(=O)C1=C(N)Oc2c(c(C)nn2C)[C@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1865203811 INEBLIXEOBANJL-XMMPIXPASA-N 523.634 2.343 30 10 KEEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1C[C@H](O)C[C@@H]1CNC(=O)OC(C)(C)C 2282325627 HUTBTCACBIMGKM-HUUCEWRRSA-N 502.464 2.004 30 10 KEEE COc1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC)c(OC)c2)cc1OC 2296138988 IJHIWSJILARESS-XMMPIXPASA-N 512.559 2.475 30 10 KEEE COc1ccc([C@H]2C(=C(O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC 2297740301 RQSBNYNEDKNSRX-VWLOTQADSA-N 573.668 2.098 30 10 KEEE CC(C)(C)OC(=O)N[C@H](CCC(N)=O)C(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1 2369897640 OSZKECGINSVLJC-CYBMUJFWSA-N 501.842 2.476 30 10 KEEE COC(=O)c1[nH]c(C)c(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)c1C 103113211 YHVLKSOMQKGIMN-DQVIVYRFSA-N 512.519 2.080 30 10 KEEE Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@@]3(COS(=O)(=O)c4ccc(C)cc4)OC(C)(C)O[C@H]3[C@H]2O)cc1 105286024 RWMGKKKBAWACGX-FKEBYFGASA-N 528.601 2.022 30 10 KEEE CO[C@@H]1C[C@H](CNC(=O)OC(C)(C)C)N(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282343404 PSDJAOCFFKQPTD-HUUCEWRRSA-N 502.464 2.350 30 10 KEEE CC(C)(C)OC(=O)NC[C@@H]1C[C@@H](CNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CO1 2282854663 URBGEGUCSKXVDY-HOCLYGCPSA-N 502.464 2.255 30 10 KEEE CCOc1cc(C=Nn2c(SCC(N)=O)nnc2[C@H]2CCCO2)ccc1OCC(=O)N(CC)CC 2330939125 IUWBPHXNTHMNIV-GOSISDBHSA-N 504.613 2.235 30 10 KEEE COCCn1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)NCCC(C)C)cc3)[nH]2)cn1 253576003 VHJIKSZJWUSJFK-FSJBWODESA-N 549.683 2.149 30 10 KEEE Nn1c(NN=Cc2ccccc2O)nnc1SCC(=O)Nc1ccc(I)cc1 1084031407 BKHJVHSBDXMYCO-UHFFFAOYSA-N 509.333 2.479 30 10 KEEE COC(=O)c1[nH]c(C)c(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(OC)c2OC)c1C 103091541 MLOYRUZPLZOBGL-LAGVDGIJSA-N 527.574 2.189 30 10 KEEE Nn1c(N/N=C/c2cc(Br)ccc2O)nnc1SCC(=O)Nc1ccc2c(c1)OCCO2 104030467 ZBHJAEXBRWEYIA-LSFURLLWSA-N 520.369 2.408 30 10 KEEE Nc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)c1 1863927913 HNQVIFQKCZDLAC-XMMPIXPASA-N 580.575 2.417 30 10 KEEE CC(=O)Nc1cccc(-n2nnc(C#N)c2NC(=O)CN2C(=O)c3ccc(Br)cc3C2=O)c1 1870155305 GMANLRYALWTBCE-UHFFFAOYSA-N 508.292 2.095 30 10 KEEE CN1CCN(Cc2cc(=O)c(OCC(=O)Nc3sc4c(c3C#N)CCC4)cn2C[C@@H]2CCCO2)CC1 1870324142 XBBNMXHFKONOPY-IBGZPJMESA-N 511.648 2.214 30 10 KEEE CCN(CC)Cc1cc(=O)c(OCC(=O)Nc2sc3c(c2C#N)CCC3)cn1CCN1CCOCC1 1870324405 JITSZMQRZBMEHU-UHFFFAOYSA-N 513.664 2.462 30 10 KEEE COc1ccccc1CNC(=O)CCSc1nnc(NN=Cc2cc(OC)c(OC)c(OC)c2)n1N 1083904747 HWFUNLUNHLTGAQ-UHFFFAOYSA-N 515.596 2.271 30 10 KEEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](C(=O)O)[C@@H](O)c1cccc([N+](=O)[O-])c1 1565536034 IANDTMRUEFTZQG-JZUAAKGISA-N 670.712 2.324 30 10 KEEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)=C(N)Oc2c1c(C)nn2CC 1864318572 AFJNAJSUKOSHAI-HSZRJFAPSA-N 537.642 2.477 30 10 KEEE C=CCOC(=O)c1sc(NC(=O)COc2nonc2C(=O)Nc2cc(OC)cc(OC)c2)nc1C 1872692155 YWSMJAYGIZYDKY-UHFFFAOYSA-N 503.493 2.464 30 10 KEEE CCOc1c(Br)cc(/C=N/n2c(CNC(C)=O)nnc2SCC(=O)OC)cc1OC 1874433956 GIQVFSQHMXBAIW-ODCIPOBUSA-N 500.375 2.231 30 10 KEEE CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C=Cc3scnc3C)CS[C@@H]12)c1csc(=N)[nH]1 1903846670 AFZFFLVORLEPPO-UTKZUKDTSA-N 620.735 2.128 30 10 KEEE CCN1C[C@@]2(OC(=O)c3ccccc3NOC(C)=O)CC[C@H](OC)[C@]34[C@H]1[C@@H](C[C@H]32)[C@@]1(O)C[C@H](OC)[C@H]2C[C@H]4[C@]1(O)[C@@H]2OC 2085696337 ILNXJLNWARWHMD-IKLPGAPPSA-N 600.709 2.153 30 10 KEEE CN(CC1CN(C(=O)OCc2ccccc2)C1)S(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2267472665 TZRMPDQQEACMPS-UHFFFAOYSA-N 521.470 2.473 30 10 KEEE CN(C[C@H]1CN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CCO1)C(=O)OC(C)(C)C 2282332504 BVTWZZBSOOZILB-INIZCTEOSA-N 502.464 2.304 30 10 KEEE CC(C)(C)OC(=O)NC[C@H]1COCCN1S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282844674 HGZXHTYOXCNKRV-INIZCTEOSA-N 502.464 2.103 30 10 KEEE CC(=O)N[C@@H]1[C@H](Oc2ccccc2C=CC(=O)c2ccncc2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 2296748019 PZCKOVFFNWZNEJ-VNGQLYDISA-N 554.552 2.013 30 10 KEEE COC(=O)c1ccc([C@@H]2/C(=C(/O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCN2CCOCC2)cc1 102495975 WRULVEVRYPAUAB-KXNAUXDSSA-N 518.570 2.492 30 10 KEEE Cc1nn(CCO)c(C)c1C=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)n[nH]1 1084166256 VBTNARUGYMHBLK-UHFFFAOYSA-N 575.721 2.352 30 10 KEEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCCN(c3ccc4nncn4n3)CC2)[C@@H]1c1ccc(C#N)cc1 1890889435 IUNMHKLIZLTASK-BJKOFHAPSA-N 504.620 2.128 30 10 KEEE Cc1ccc(S(=O)(=O)N=C(CN2CCOCC2)N2CCN(S(=O)(=O)c3ccc(C)cc3)[C@@H]2C)cc1 2297312762 KSAJONOSDVKJGJ-OAQYLSRUSA-N 520.677 2.075 30 10 KEEE C/C=C/C=C/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(OC(=O)C[C@H](O)C[C@@H](C)O)C(=O)C2=CN1CC(=O)O 96111454 JFTUBAXWPXSZEH-CLIITKPPSA-N 505.951 2.311 30 10 KEEE CC(=O)N[C@H]1[C@H](ON=C2C(=O)N(CCCOc3cccc(C)c3)c3ccccc32)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 254735787 WQHOQBBHGBDTSL-TWUTVBFOSA-N 639.658 2.188 30 10 KEEE O=C(NCC#CCO)c1cc(I)cc(I)c1I 717477122 VSTCDGLPZYJPQU-UHFFFAOYSA-N 566.902 2.226 30 10 KEEE C[C@H](C(=O)NCc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2C#N)cc1)N1C(=O)c2ccccc2C1=O 1858669981 GLYUGEHHZLCJEZ-MRXNPFEDSA-N 531.550 2.370 30 10 KEEE CC(C)N1C(=O)CS[C@H](C(=O)NCC2CCN(S(=O)(=O)C3CC3)CC2)[C@@H]1c1ccc(C#N)cc1 1891599159 HDJWSAUSHLCIFB-GOTSBHOMSA-N 504.678 2.272 30 10 KEEE CO[C@@H]1CN(S(=O)(=O)c2cc(C)c(B3OC(C)(C)C(C)(C)O3)s2)C[C@H]1NC(=O)OC(C)(C)C 2282312945 DIJVMYYNDFFTCD-HUUCEWRRSA-N 502.464 2.268 30 10 KEEE COC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC)c(OC)c2)c1C 2296936112 ZUNKCYURBAHHON-QHCPKHFHSA-N 527.574 2.189 30 10 KEEE Cc1cc(S(=O)(=O)NCCOC2CN(C(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2362309208 NDVUANBAWYUABS-UHFFFAOYSA-N 502.464 2.270 30 10 KEEE CCCCN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2CCN(C)C)c2ccccc21 101075761 DMDHYSQGSDVXRJ-PMERELPUSA-N 596.706 2.148 30 10 KEEE CCN(CC)c1c(/C=N/Nc2nnc(SCC(=O)N3CCN(C)CC3)[nH]2)c(C)nn1-c1ccccc1 253567668 KIGSUOCFMFOKNH-PCLIKHOPSA-N 510.672 2.457 30 10 KEEE O=C(O)CCOCCOCCOCCOCCOCCNC(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21 1857791935 HRYBOOFLPHWZPO-UHFFFAOYSA-N 596.677 2.387 30 10 KEEE N#C[C@@H](c1cccs1)N1CCC(C(=O)N[C@H](CO)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)CC1 1866867743 RBIAXLSHPVMBKJ-YADHBBJMSA-N 568.681 2.336 30 10 KEEE CCC[C@H](NC(=O)c1ccc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1ccc(C#N)cc1 1866908763 LTEXLGLWBKQELJ-DQEYMECFSA-N 523.659 2.405 30 10 KEEE CCN(CC)CCNC(=O)c1ccc(-n2nnc(C#N)c2NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1 1870156257 DAYLMTARTCHQQS-UHFFFAOYSA-N 521.494 2.279 30 10 KEEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCN(c3cncc(-c4cnn(C)c4)n3)CC2)[C@H]1c1ccc(C#N)cc1 1891546630 DKRCKSDZLOHMHS-CLJLJLNGSA-N 530.658 2.491 30 10 KEEE C[C@H]1CN(S(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C[C@H]1CNC(=O)OC(C)(C)C 2282832195 LCASTJGRBCKABP-LSDHHAIUSA-N 501.480 2.365 30 10 KEEE CCCCn1c(N2CCN(CC)CC2)c(C=C2SC(=S)N(CC(=O)O)C2=O)c(C)c(C#N)c1=O 2314459678 MSGNGZWVTNHREH-UHFFFAOYSA-N 503.650 2.256 30 10 KEEE Cc1cc(O)c2c(c1)C(=O)[C@]13C(=C(O)[C@H]4[C@H](O)[C@H]1[C@H]1[C@H](O)[C@@H]3C(O)=C3C(=O)c5c(O)cc(C)cc5C(=O)[C@]314)C2=O 169478013 OYNIPTDPTUSUAY-HSZPISPQSA-N 542.496 2.011 30 10 KEEE COC(=O)[C@@H]1O[C@H](Oc2c(Br)cc(C#N)cc2Br)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 616589944 MIVGLDQDRGFQPY-JAYZULETSA-N 593.177 2.155 30 10 KEEE CC[C@@](C)(NC(=O)c1ccc(N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1ccccc1C#N 1866910025 VQJKONJCYNOONR-YIXXDRMTSA-N 523.659 2.405 30 10 KEEE Cc1cc(N2CCOCC2)nc(N2CCN(C(=O)[C@@H]3SCC(=O)N(C(C)C)[C@@H]3c3ccc(C#N)cc3)CC2)n1 1890710480 PSSLGZYZMUIFNT-CLJLJLNGSA-N 549.701 2.236 30 10 KEEE Cc1ccnc(N=c2ccc(=NCCNC(=O)[C@H]3SCC(=O)N(C(C)C)[C@H]3c3ccc(C#N)cc3)[nH][nH]2)c1 1891084889 QJBIILSRZVBJRE-UIOOFZCWSA-N 530.658 2.261 30 10 KEEE Cn1nc(C(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)cc1B1OC(C)(C)C(C)(C)O1 2255609519 HUPKIGQDJXOLOA-UHFFFAOYSA-N 537.467 2.211 30 10 KEEE CC(C)(C)OC(=O)NCc1nnc(NS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)o1 2282498841 KDZXFLWWOWMAGP-UHFFFAOYSA-N 500.408 2.397 30 10 KEEE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=NCCN3CCOCC3)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 2297475277 BKFYIZLRTHFTNH-MUKNJERESA-N 516.679 2.102 30 10 KEEE 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](O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@@]312 8221367 AYBKFVIPPCLFDH-QPFSWYOWSA-N 674.740 2.034 30 10 KEEE in-vitro COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCN(C(C)=O)C3)cc1 8881635 ROQIWKYPKDOTJG-UHFFFAOYSA-N 520.633 2.060 30 10 KEEE CC(C)n1cc(C=NNc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)n2N)cn1 1084473827 ZWHXNUIZEALSHN-QGZVFWFLSA-N 560.710 2.367 30 10 KEEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2nc(C)c(C(C)=O)s2)cn1CCNC(C)=O 1870586807 OFBAZOKXYPBIFV-UHFFFAOYSA-N 501.609 2.143 30 10 KEEE Cc1nc(N2CCOCC2)cc(N2CCN(C(=O)[C@H]3SCC(=O)N(C(C)C)[C@H]3c3ccc(C#N)cc3)CC2)n1 1890709931 LJUHGWIBXNGINV-SVBPBHIXSA-N 549.701 2.236 30 10 KEEE CCN1CCN(CC#CCOC2CCN(C(=O)CN(C)c3nc4cc(OC)c(OC)cc4s3)CC2)CC1 1891391216 VUGCYJWZDKYCFB-UHFFFAOYSA-N 529.707 2.398 30 10 KEEE CC(C)(C)OC(=O)N[C@@H]1[C@@H]2CCO[C@@H]2[C@@H]1NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282329357 LMQRIFPJDITIJN-DXEWXGHRSA-N 500.448 2.006 30 10 KEEE COCC1(CNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CN(C(=O)OC(C)(C)C)C1 2282345254 OHXZHDWVYYBAOQ-UHFFFAOYSA-N 502.464 2.209 30 10 KEEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N(CCNC(=O)OC(C)(C)C)C[C@H](C)O 2285301269 LRWSBAWFFHTTGW-AWEZNQCLSA-N 504.480 2.252 30 10 KEEE CC1(C)CC(=O)C2=C(C1)N(CCc1ccccc1)C(=O)[C@@]2(NS(=O)(=O)c1nnc(N)s1)C(F)(F)F 100681645 QTNDEQJXXQRRDN-HXUWFJFHSA-N 529.566 2.428 30 10 KEEE 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\OCOCOCCOC)[C@@H](C)[C@H](O)[C@@]1(C)O 1085211908 HPSZFRAOTAULNG-MKBRJINSSA-N 867.084 2.184 30 10 KEEE CCN1CCN(CC#CCOC2CCN(C(=O)c3cccn(Cc4cc(OC)cc(OC)c4)c3=O)CC2)CC1 1890702043 JNJDKEFGTCBZAV-UHFFFAOYSA-N 536.673 2.176 30 10 KEEE CN(C[C@H]1CCN(S(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C1)C(=O)OC(C)(C)C 2282492660 PWBCTKMTCNNOOS-OAHLLOKOSA-N 501.480 2.461 30 10 KEEE COc1cc(C=NNc2nc3c(c(O)nc(=O)n3C)n2C[C@@H](O)COc2ccccc2Cl)ccc1O 2328615506 VAKSZWOYHDHRRB-CQSZACIVSA-N 514.926 2.089 30 10 KEEE C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2ccc(OC)c(OC)c2)C(C(=O)OC)=C(C)N=3)c2ccccc21 623980 RVPWDRSNYKCPON-ZHHPLPSFSA-N 531.590 2.328 30 10 KEEE COC(=O)c1ccc(/C=N/Nc2nnc(SCC(=O)Nc3nnc(SC(C)C)s3)n2N)cc1 20914435 IJTXRPIMPDPJFK-DNTJNYDQSA-N 507.627 2.307 30 10 KEEE 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]1O 575124032 ACTOXUHEUCPTEW-LFLXRKJHSA-N 843.065 2.325 30 10 KEEE C[C@H]1CN(Cc2cc(=O)c(OCC(=O)Nc3sc4c(c3C#N)CCC4)cn2CCN(C)C)C[C@H](C)O1 1870324641 TWELZMIDXXABIY-ROUUACIJSA-N 513.664 2.458 30 10 KEEE CCCCCCCCn1cc(OCC(=O)N(C)C[C@H]2CCCO2)c(=O)cc1CN1CCN(CCO)CC1 1870548156 VEGFNCAWEUKNPN-RUZDIDTESA-N 520.715 2.335 30 10 KEEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C(=CNCc3ccc(S(N)(=O)=O)cc3)C(=O)C[C@H]1C)C2=O 2297633435 NWXCYASTNWBCML-YYUOZPCZSA-N 534.974 2.170 30 10 KEEE C/C(=N\Nc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n[nH]1)c1cccs1 20835885 DLVROAWIDCBPSF-OEAKJJBVSA-N 521.650 2.454 30 10 KEEE CON(C)S(=O)(=O)c1cccc(C(=O)N2C[C@H](C)SC2=Nc2cccc(S(=O)(=O)N(C)C)c2)c1 254696247 LBAQXPGAWHAEID-HNNXBMFYSA-N 526.662 2.384 30 10 KEEE COc1cc(C=NNc2nc(SCC(=O)NCc3ccc4c(c3)OCO4)n[nH]2)cc(OC)c1OC 1084133222 MQIWYGWKDZMSPY-UHFFFAOYSA-N 500.537 2.414 30 10 KEEE CC1(C)OB(c2ncc(CNS(=O)(=O)CCCCCN3C(=O)c4ccccc4C3=O)s2)OC1(C)C 2089786903 QBDRJOCSVJQGGT-UHFFFAOYSA-N 519.454 2.328 30 10 KEEE CC(C)(C)OC(=O)NC[C@@H]1C[C@H](F)CN1S(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2282498661 HLEVSHROCIGMHK-KBPBESRZSA-N 505.443 2.209 30 10 KEEE CC1(C)OB(c2ccc(S(=O)(=O)N[C@@H]3CCOC[C@H]3NC(=O)OCc3ccccc3)cc2)OC1(C)C 2282350461 NHRFJFNTUYGJAY-FGZHOGPDSA-N 516.425 2.348 30 10 KEEE CC(C)(C)OC(=O)NCC[S@](C)(=O)=NS(=O)(=O)Cc1ccccc1B1OC(C)(C)C(C)(C)O1 2282847323 XKFIUMXHZDYGDA-YTTGMZPUSA-N 502.464 2.438 30 10 KEEE Cn1c(=O)c2c(nc(NN=Cc3c(F)cccc3Cl)n2C[C@H](O)COc2ccccc2)n(C)c1=O 2327754045 ZZPBECKBUHQHHR-AWEZNQCLSA-N 500.918 2.112 30 10 KEEE COCCSc1nnc(NC(=O)CSc2n[nH]c(N/N=C/c3ccc(C(=O)OC)cc3)n2)s1 20905929 MBTYGFUJKPPIBL-DJKKODMXSA-N 508.611 2.358 30 10 KEEE COc1cc(C=NNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OC(=O)c1ccc(F)cc1 252604454 FZWXRWMMMALSJT-UHFFFAOYSA-N 537.552 2.358 30 10 KEEE COc1cc([C@H](CC(=O)N[C@H](C)C(=O)NCc2cc(=O)n(C)c(=O)n2C)C2=C(O)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O 1615247909 LYKKIJWRDMPHHD-BSJRWCLISA-N 755.177 2.199 30 10 KEEE CCC[C@H](NC(=O)c1ccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1)C(=O)Nc1ccc(C#N)cc1 1866649180 UPCJUAIQVYHWDR-SFTDATJTSA-N 503.602 2.056 30 10 KEEE C[C@H](NS(=O)(=O)C[C@@](C)(F)CN1C(=O)c2ccccc2C1=O)c1nscc1B1OC(C)(C)C(C)(C)O1 2186631374 REIXSKIJRTWDPU-PSLXWICFSA-N 537.444 2.447 30 10 KEEE O=C(C[C@H](Cc1ccccc1)NC(=O)C[C@H](Cc1ccc(O)c(I)c1)C(=O)O)NO 111450555 SPYDLFCJSOZVCF-HOTGVXAUSA-N 526.327 2.253 30 10 KEEE 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)ccc1OCC(N)=O 1614472555 RGROTCOSMRMSES-RKKJYCAKSA-N 667.071 2.062 30 10 KEEE O=C(Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O)ON1C(=O)c2ccccc2C1=O 1772786966 RJRCWIKWLHLCLW-UHFFFAOYSA-N 535.516 2.211 30 10 KEEE CN1CCN(Cc2cc(=O)c(OCC(=O)Nc3sc4c(c3C#N)CCC4)cn2Cc2cccnc2)CC1 1870323884 LEMUGMPJJWFYAL-UHFFFAOYSA-N 518.643 2.478 30 10 KEEE CCN1CCN(CC#CCOC2CCN(S(=O)(=O)c3ccc(Br)c(F)c3)CC2)CC1 1891300181 WLTOVYDEDTUCCZ-UHFFFAOYSA-N 502.450 2.399 30 10 KEEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@H]1COC[C@@H]1CNC(=O)OC(C)(C)C 2282310318 RYLBWWGPIXKGBN-GJZGRUSLSA-N 502.464 2.174 30 10 KEEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3cccc([N+](=O)[O-])c3)n2N)cc(OC)c1OC 20827292 NBVGQZHNSJILFY-LSHDLFTRSA-N 502.513 2.103 30 10 KEEE Cn1c(=O)c2c(nc(Sc3n[nH]c(NN=Cc4cccc(Oc5ccccc5)c4)n3)n2C)n(C)c1=O 1083936060 JQYTVIFIAXUBRG-UHFFFAOYSA-N 503.548 2.478 30 10 KEEE COc1cc(C=NNc2nnc(SCCC(=O)Nc3ccccc3[N+](=O)[O-])n2N)cc(OC)c1OC 1084239050 DRAZLOMGIGWPDA-UHFFFAOYSA-N 516.540 2.493 30 10 KEEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCNC(C)=O)[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1OC 1862578271 JESJQPUEGBBIRN-JOCHJYFZSA-N 527.486 2.098 30 10 KEEE CC(=O)NCc1nnc(SCC(=O)Nc2ccccc2F)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874431300 PGRRNYQPWJORDQ-KIBLKLHPSA-N 529.510 2.346 30 10 KEEE CCN1CCN(CC#CCOC2CCN(C(=O)c3ccc(CNS(=O)(=O)c4cccc(OC)c4)cc3)CC2)CC1 1891556507 RRVCPFILZJAURC-UHFFFAOYSA-N 568.740 2.436 30 10 KEEE Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)NCCN(OCc1ccccc1)C(=O)OC(C)(C)C 2247951000 GBHFNKCPJPXQJW-UHFFFAOYSA-N 536.460 2.367 30 10 KEEE C[C@H]1O[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)C[C@@H](O)[C@@H]1O 2297638643 VAQVCNUMZITNLC-VZXCFLHESA-N 591.742 2.034 30 10 KEEE C/C(=N\Nc1nnc(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)[nH]1)c1cccnc1 104445032 DBKWADRBNYRVEB-WGOQTCKBSA-N 530.636 2.178 30 10 KEEE N#Cc1nccnc1OCC1CCN(C(=O)[C@H]2CCCCN2S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 1892256413 IGQNYIIGZNNVGN-OAQYLSRUSA-N 514.564 2.117 30 10 KEEE CC(C)(C)OC(=O)NCC1(CNS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)COC1 2282872535 XZFHAXCASNQWNV-UHFFFAOYSA-N 502.464 2.008 30 10 KEEE C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21 101068506 GXINPEUUCQSQMC-HKBQPEDESA-N 606.701 2.068 30 10 KEEE C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H](CCS(C)(=O)=O)C(=O)O 757233518 AFNCNVVHWHXVIQ-FGZHOGPDSA-N 500.573 2.474 30 10 KEEE CO[C@H]1C=C/C=C(\C)C(=O)NC2=CC(=O)C(N)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(=N)O)C2=O 888085266 XYFFWTYOFPSZRM-QOXWLYSQSA-N 545.633 2.135 30 10 KEEE C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(NN=Cc4cnn(C)c4)n3)cc2)C1 1084224485 MKZSEKNGSZHPLX-OAHLLOKOSA-N 517.641 2.136 30 10 KEEE COCCN1C(=O)C(O)=C(C(=O)c2cccc(N)c2)[C@@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1862575880 HRTMVPUGGPLKHF-DEOSSOPVSA-N 511.575 2.213 30 10 KEEE COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)N2CCC(CN(C)c3ncccc3C#N)CC2)cc1 1892044599 KRDJNTJESJMFHH-UHFFFAOYSA-N 529.663 2.225 30 10 KEEE CC(C)(C)OC(=O)N[C@H](CS(C)(=O)=O)C(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1 2369892540 PLACKHRQGHIGTG-CYBMUJFWSA-N 522.882 2.255 30 10 KEEE C#CCn1c(=NC(=O)c2ccc(S(=O)(=O)N3CCCC[C@H]3C)cc2)sc2cc(S(N)(=O)=O)ccc21 254692769 XHNMIXMQKBJVSC-MRXNPFEDSA-N 532.669 2.288 30 10 KEEE CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3[C@@H](O)C[C@]21C)C(=O)N1CCC[C@H]1C(=O)O 1565535589 OBKXXOQKGPZOES-LTTJCSQMSA-N 658.789 2.329 30 10 KEEE CCN1CCN(CC#CCOC2CCN(C(=O)C3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)CC2)CC1 1890957501 HXOJGWALWGBHOT-UHFFFAOYSA-N 551.153 2.389 30 10 KEEE Cc1cccc(-n2ncc3c(=O)n4c(nc32)S[C@H](CC(=O)N2CCC(OCC#CCN3CCN(C)CC3)CC2)C4)c1 1892006007 GDSXHZGOCONDAC-RUZDIDTESA-N 575.739 2.013 30 10 KEEE Cn1cc(B2OC(C)(C)C(C)(C)O2)c(S(=O)(=O)NCC2(N(Cc3ccccc3)Cc3ccccc3)COC2)n1 2267704354 MANZLPMAGSCTBZ-UHFFFAOYSA-N 552.506 2.469 30 10 KEEE CO[C@H]1CN(S(=O)(=O)c2cc(C)c(B3OC(C)(C)C(C)(C)O3)s2)C[C@H]1NC(=O)OC(C)(C)C 2282312943 DIJVMYYNDFFTCD-CABCVRRESA-N 502.464 2.268 30 10 KEEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C[C@H]1CCO 2282338399 RAOGSHTYCXFJFT-OAHLLOKOSA-N 502.464 2.040 30 10 KEEE COC[C@]1(NS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CCN(C(=O)OC(C)(C)C)C1 2282489986 IIFZRVJBBHGMRE-NRFANRHFSA-N 502.464 2.352 30 10 KEEE CC1(C)OB(c2ccc(S(=O)(=O)NC[C@H]3CN(C(=O)OCc4ccccc4)CCO3)cc2)OC1(C)C 2282860305 YIVRGIFYBQFFFV-NRFANRHFSA-N 516.425 2.302 30 10 KEEE NC(=O)CSc1nnc(NC(=O)CSc2n[nH]c(N/N=C/c3c(O)ccc4ccccc34)n2)s1 20907835 HZPDNBMIAXJLTD-QPSGOUHRSA-N 515.606 2.269 30 10 KEEE CCN1CCN(c2c(/C=C3/SC(=S)N(CCCC(=O)O)C3=O)c(C)c(C#N)c(=O)n2CC)CC1 33812508 YNLYJXAUVQCTSJ-QGOAFFKASA-N 503.650 2.256 30 10 KEEE COc1cc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc4c(c3)C(=O)NC4=O)[nH]2)cc(OC)c1OC 104455649 CBUABXNJWCLNQA-BHGWPJFGSA-N 525.547 2.281 30 10 KEEE O=[N+]([O-])c1ccc(COc2ccccc2C=NNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1 252614251 JHRUQQAMRAMBCW-UHFFFAOYSA-N 520.550 2.478 30 10 KEEE COc1ccc(Cl)cc1NC(=O)CSc1nnc(NN=Cc2cc(OC)c(O)c([N+](=O)[O-])c2)n1N 1084119644 LGBOBPVIZQCURN-UHFFFAOYSA-N 522.931 2.453 30 10 KEEE COc1ccc(C=NNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1OCc1ccc([N+](=O)[O-])cc1 1084439254 UGOQXUQCPCRJFO-UHFFFAOYSA-N 550.576 2.487 30 10 KEEE COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1O 1862613323 YNDMLCAEVRLQPE-QHCPKHFHSA-N 526.542 2.091 30 10 KEEE Cc1ccc([C@@H](C#N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccc3c(c2)C(=O)N(CC(=O)O)C3=O)cc1 1867648209 DSERIJPDXMBCIF-BJKOFHAPSA-N 540.532 2.103 30 10 KEEE C[C@H](O)Cn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CN1CCC(N(C)C)CC1 1870324790 ZRMOYUDYAJMHJN-KRWDZBQOSA-N 513.664 2.194 30 10 KEEE COc1ccc([C@H]2[C@H](C(=O)N3CCC(OCC#CCN4CCN(C(C)C)CC4)CC3)OCC(=O)N2C(C)C)cc1 1890591265 MWEFKELAAIBQHJ-XZWHSSHBSA-N 554.732 2.409 30 10 KEEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NC3CCN(S(=O)(=O)C(C)C)CC3)C(=O)[C@@]12C 2297591648 NGLWAVAUTHHYJA-SANMLTNESA-N 532.615 2.361 30 10 KEEE CC(C)(C)OC(=O)N[C@H]1C[C@]2(NS(=O)(=O)c3cscc3B3OC(C)(C)C(C)(C)O3)CO[C@H]1C2 2359275881 VOVKVDNLZLXBRK-VFCRVFHLSA-N 500.448 2.150 30 10 KEEE CC(C)(C)OC(=O)N1C[C@H](Nc2ncc(Cl)cc2B2OC(C)(C)C(C)(C)O2)[C@@H](S(C)(=O)=O)C1 2364915277 DAVKKVMBIJXBKC-HOTGVXAUSA-N 501.842 2.479 30 10 KEEE CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(OC(C)=O)c4ccccc43)c(=O)n2[C@H]1c1ccc(C)cc1 631417 LLVITBJLWCNIGG-MOBKVPTQSA-N 517.563 2.302 30 10 KEEE CCOC(=O)C1CCN(c2c(/C=C3/SC(=S)N([C@@H]4CCS(=O)(=O)C4)C3=O)c(C)c(C#N)c(=O)n2CC)CC1 100993950 ZAKSMMAPMQBZIC-XNHPLOEXSA-N 578.738 2.216 30 10 KEEE COc1ccc(Br)cc1/C=N/Nc1nnc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)[nH]1 104440757 IJXXEYIEKTVBPU-ZVBGSRNCSA-N 540.425 2.400 30 10 KEEE CC(C)c1nnc(CN2CCN(C(=O)CSc3n[nH]c(NN=Cc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)n3)CC2)o1 1084553875 FMDSNGDVQUTPOY-UHFFFAOYSA-N 559.569 2.010 30 10 KEEE O=C(Nc1nc(ON=Cc2ccc([N+](=O)[O-])cc2)nc(N2CCOCC2)n1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-] 1084556664 SUDXGCJDTFLLDC-UHFFFAOYSA-N 641.501 2.467 30 10 KEEE COCCOC(=O)COc1cn(CCNC(C)=O)c(CSc2nc(C)c(C)c(C)c2C#N)cc1=O 1870274630 VUJYRQKGVCYOON-UHFFFAOYSA-N 502.593 2.037 30 10 KEEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)NCCCC)cn1CCc1ccc(S(N)(=O)=O)cc1 1870518508 AKEPAPZYYYULHK-UHFFFAOYSA-N 516.664 2.208 30 10 KEEE CC1(C)OB(c2ccc(S(=O)(=O)NC[C@H]3CN(C(=O)OCc4ccccc4)CCO3)s2)OC1(C)C 2267715694 AZYYWEKUZHCOEF-SFHVURJKSA-N 522.454 2.363 30 10 KEEE COCCn1cc(/C=N/Nc2nnc(SCC(=O)Nc3nnc(SCc4ccccc4)s3)n2N)cn1 253560753 BEYQATKRUZLKAS-LSFURLLWSA-N 545.680 2.155 30 10 KEEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](C(=O)O)[C@H](O)c1ccccc1 1565535713 BAYQCOHYDZEZIK-BOCMLYBOSA-N 625.715 2.416 30 10 KEEE CN1CCN(S(=O)(=O)c2cccc(C(=O)N[C@H](Cc3ccccc3)C(=O)Nc3cccc(C#N)c3)c2)CC1 1866591953 NSSPVNBFKHZWMT-AREMUKBSSA-N 531.638 2.474 30 10 KEEE COC[C@@H]1OC(=O)/C(=C\N(C)CCCN(C)C)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@@]4(C)[C@@H]3CC[C@H]4O)[C@]21C 2037782034 YDFKITVDFUHUQY-CKWCJTLJSA-N 546.661 2.136 30 10 KEEE CC(C)(C)OC(=O)N[C@@H]1COC[C@@H]1NS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2267360156 RZFHWKHBYVLZIX-OLZOCXBDSA-N 508.855 2.271 30 10 KEEE Cc1nn(-c2ccccc2)c(N2CCCCC2)c1/C=N/Nc1nnc(SCC(=O)N2CCN(CC(=O)NC(C)C)CC2)[nH]1 253574551 STKHDLKBPLWUEV-UXHLAJHPSA-N 607.789 2.496 30 10 KEEE CN1C(=O)/C(=C(O)\C=C\C=C\C=C\[C@@H]2C=CCC[C@H]2/C=C/C=C/C=C/C(O)=C2/C(=O)[C@H](CO)N(C)C2=O)C(=O)[C@@H]1CO 255247071 NMRXEMWZLVUIOR-CVEQOGDWSA-N 576.646 2.334 30 10 KEEE CCOc1ccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)n[nH]2)cc1 1084012745 XXYSCCXZCTZNQH-UHFFFAOYSA-N 558.690 2.316 30 10 KEEE N#Cc1cccc(NC(=O)NS(=O)(=O)c2ccc(CNC(=O)CCN3C(=O)c4ccccc4C3=O)cc2)c1 1858669965 FOZPVFMMWOSYPO-UHFFFAOYSA-N 531.550 2.371 30 10 KEEE CCN(CCO)Cc1cc(=O)c(OCC(=O)Nc2sc3c(c2C#N)CCC3)cn1C[C@@H]1CCCO1 1870324215 ZVJPVPLGQPDSCQ-SFHVURJKSA-N 500.621 2.281 30 10 KEEE C=CCn1cc(OCC(=O)NCCc2ccc(OC)cc2)c(=O)cc1CN1CCN(c2ccccn2)CC1 1870643693 XPYQNJRFQVOCHT-UHFFFAOYSA-N 517.630 2.498 30 10 KEEE CC(C)N1C(=O)CS[C@@H](C(=O)NCc2nc(N(C)C)nc(N3CCCC3)n2)[C@H]1c1ccc(C#N)cc1 1890223104 NACOAARWIJFTBF-FGZHOGPDSA-N 508.652 2.119 30 10 KEEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@@H]1COCC[C@H]1NC(=O)OC(C)(C)C 2282316376 BKSKZIKEDLCGIU-HUUCEWRRSA-N 502.464 2.316 30 10 KEEE Nn1c(N/N=C/c2ccc(O)cc2O)nnc1SCC(=O)Nc1ccc(I)cc1 103929948 IQNCDGYXRKIWRT-DNTJNYDQSA-N 525.332 2.185 30 10 KEEE C=CCn1c(S[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)nc2ccccc21 256021874 IEYOIPREQYDJHM-LILXYRQWSA-N 520.560 2.398 30 10 KEEE COc1cc(B2OC(C)(C)C(C)(C)O2)ccc1NS(=O)(=O)CCCN1C(=O)c2ccccc2C1=O 712363770 JQTNBEFKZFLOHF-UHFFFAOYSA-N 500.382 2.422 30 10 KEEE Cc1nn(CCO)c(C)c1C=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)NCCC(C)C)cc2)n[nH]1 1084093095 UTVAMPJAJOOKIT-UHFFFAOYSA-N 563.710 2.112 30 10 KEEE C[C@H]1CCc2c(sc(NC(=O)COc3cccc4c3C(=O)N([C@@H]3CCC(=O)NC3=O)C4=O)c2C#N)C1 1865751150 JTVYQNUYCLNCEE-BLLLJJGKSA-N 506.540 2.163 30 10 KEEE C=CCn1cc(OCC(=O)Nc2cccc([N+](=O)[O-])c2)c(=O)cc1CN1CCN(c2ncccn2)CC1 1870397845 VYRJZMRQJLSSMO-UHFFFAOYSA-N 505.535 2.072 30 10 KEEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)N2CCC(C)CC2)cn1CCN1C(=O)CSC1=O 1870496033 LVFHYZNSYATXHP-UHFFFAOYSA-N 502.637 2.355 30 10 KEEE COCCc1nnc(SCC(=O)OCC(C)C)n1/N=C/c1ccc(OCCN2CCOCC2)c(OC)c1 1874474125 ODYRSRIVOHRADU-WGOQTCKBSA-N 535.667 2.360 30 10 KEEE CCCN/C(O)=N/S(=O)(=O)c1ccc(CCNS(=O)(=O)c2cc(Cl)c(N)cc2OC)cc1 33884713 NDCREPVOUOYDRV-UHFFFAOYSA-N 505.018 2.054 30 10 KEEE 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)NC[C@@H]1CCCO1 118922380 VZAWVTSMJHPGPY-ABKZLYCMSA-N 543.657 2.184 30 10 KEEE O=c1c(C=NNS(=O)(=O)c2cccc([N+](=O)[O-])c2)c(Sc2nnnn2-c2ccccc2)nc2ccccn12 254738288 RJDUHPLORSXCMM-UHFFFAOYSA-N 549.554 2.042 30 10 KEEE CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21)C(=O)ON1C(=O)CCC1=O 72399483 FIYZGAUPFFOJCA-JLFWUPFSSA-N 682.841 2.176 30 10 KEEE in-vitro CN1CCOc2ccc(C(=O)C3=C(O)C(=O)N(c4ccc(S(N)(=O)=O)cc4)[C@@H]3c3ccccn3)cc21 170353398 KFBFNYJAWLAGHY-JOCHJYFZSA-N 506.540 2.341 30 10 KEEE CC[C@@H]1OC(=O)[C@H](C)[C@H](O)[C@@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@](C)(OC)C[C@H](C)C(=O)/C(C)=C/[C@]1(C)O 575232090 GVPDZXPAAWSLFA-PEDMXRDKSA-N 571.752 2.464 30 10 KEEE COc1cc(C=Nn2c(CCc3ccccc3)nnc2SCC(N)=O)ccc1OCCN1CCOCC1 2330186087 IAIZQEAXAAMGPX-UHFFFAOYSA-N 524.647 2.243 30 10 KEEE COCCCn1c(=O)/c(=C/c2ccc(Br)cc2)s/c1=C(/C#N)C(=O)NCc1ccco1 105754148 STVDHUNQWXOOMC-DZLVVZKSSA-N 502.390 2.121 30 10 KEEE COc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCNC(C)=O)ccc1OCCN1CCOCC1 1863967153 GZEDXBCECVMBRG-VWLOTQADSA-N 568.583 2.029 30 10 KEEE CC1(C)OB(c2cc(NS(=O)(=O)C[C@@](C)(F)CN3C(=O)c4ccccc4C3=O)ccn2)OC1(C)C 2108226941 BTKGVWWVZIKMKI-QHCPKHFHSA-N 503.361 2.147 30 10 KEEE 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(=NOCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O 2296606210 RXZBMPWDPOLZGW-DIJMKIJMSA-N 837.058 2.210 30 10 KEEE CC[C@H]1OC(=O)C[C@@H](OC(C)=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC 2333209501 SXJMWODQOMKONK-FBBVUONSSA-N 958.149 2.404 30 10 KEEE CO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OS(C)(=O)=O)[C@H]1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 140800131 JNAYORAEPHFFED-UCGFNCKJSA-N 525.492 2.114 30 10 KEEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC[C@@H]1CS(=O)(=O)c1ncc(B2OC(C)(C)C(C)(C)O2)cn1 208083841 AZVCLKVAIXREAU-UXHICEINSA-N 566.530 2.480 30 10 KEEE CC(=O)Oc1ccc(C[C@@H](NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)C(=O)N2CCC(C(N)=O)CC2)cc1 1868794543 CZSSDDSWUICTRZ-JWQCQUIFSA-N 565.696 2.401 30 10 KEEE C=CCn1c(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc2c(N3CCC(C(N)=O)CC3)ncnc21 1873672447 JIMCBNMOVUFMCB-UHFFFAOYSA-N 502.623 2.323 30 10 KEEE CCN1CCN(CC#CCOC2CCN(C(=O)C[C@@H]3CSc4nc(C(C)C)cc(=O)n43)CC2)CC1 1890228998 MIMCTCKXMXHESU-OAQYLSRUSA-N 501.697 2.052 30 10 KEEE CC(C)(S)[C@H](NC(=O)c1cc(I)cc(I)c1O)C(=O)O 2143453092 RCRJHWDCNMOLNT-SECBINFHSA-N 521.114 2.493 30 10 KEEE C[C@@H](NC(=O)OC(C)(C)C)[C@H]1CN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CCO1 2282332818 GVESRUXXQZQMEJ-GDBMZVCRSA-N 502.464 2.350 30 10 KEEE CC(C)(C)OC(=O)NC[C@H]1CN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CCCO1 2282338118 PBNXCAXRJOZCNC-INIZCTEOSA-N 502.464 2.352 30 10 KEEE Cc1cnc2c(S(=O)(=O)N[C@H](CCCN/C(N)=N/[N+](=O)[O-])C(=O)N3CC[C@@H](C)C[C@H]3C(=O)OCc3ccccc3)cccc2c1 97978845 AXELVPUEIVSRLB-ZPZUNKDASA-N 639.735 2.437 30 10 KEEE CC(C)NC(=O)CN1CCN(C(=O)CSc2nnc(N/N=C/c3cc(Br)cc(Br)c3O)[nH]2)CC1 253578164 XZUZRSGJWVKGGW-NUGSKGIGSA-N 618.356 2.242 30 10 KEEE CO/N=C(\C(=O)N[C@@H]1C(=O)N2[C@H](C(=O)OCOC(=O)C(C)(C)C)C(/C=C\c3scnc3C)=CS[C@@H]12)c1csc(N)n1 575627594 YVQSNEJXCGJZHO-OZQCLLIZSA-N 620.735 2.297 30 10 KEEE in-vitro COc1cc(C=NNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OC(=O)c1cccc([N+](=O)[O-])c1 1084091385 URWWMFTWUUYREC-UHFFFAOYSA-N 564.559 2.127 30 10 KEEE Nc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)c1 1863928841 QLYLTXXFMJBGMV-QHCPKHFHSA-N 566.548 2.374 30 10 KEEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCN(c3cc(-n4cccn4)ncn3)CC2)[C@H]1c1ccc(C#N)cc1 1891026291 BXRTZKLJWGGGEX-JWQCQUIFSA-N 516.631 2.276 30 10 KEEE CCN1CCN(CC#CCOC2CCN(C(=O)[C@@H]3CCCCN3S(=O)(=O)c3ccc(NC(=O)OC)cc3)CC2)CC1 1891768008 BCQMFWXAEYZXDG-MHZLTWQESA-N 589.759 2.057 30 10 KEEE Cn1cc(C(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)nc1B1OC(C)(C)C(C)(C)O1 2255649411 TYARRWWCVFVCHS-UHFFFAOYSA-N 537.467 2.211 30 10 KEEE CC(C)(C)OC(=O)NC1(CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)COC1 2282409536 PTMJQILVJMOOID-UHFFFAOYSA-N 502.826 2.211 30 10 KEEE CC(C)(C)OC(=O)N1CC(N(C2COC2)S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282493209 SFPZDWHMHZYKIZ-UHFFFAOYSA-N 500.448 2.056 30 10 KEEE CCO[C@@H]1C[C@H](NC(=O)OC(C)(C)C)[C@@H]1NS(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282848796 RXOUWUBCEZECCH-XHSDSOJGSA-N 502.464 2.396 30 10 KEEE Cc1ccc(C(=O)Oc2ccc(C=NNc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1[N+](=O)[O-] 2297708491 NHJPEBJHUUJPOW-UHFFFAOYSA-N 548.560 2.427 30 10 KEEE CCOC(=O)N1CCN(c2c(C=C3SC(=S)N(CCCOC)C3=O)c(C)c(C#N)c(=O)n2C)CC1 2314426043 IWJYSQIAEKYWFC-UHFFFAOYSA-N 519.649 2.082 30 10 KEEE CCCn1c(N2CCN(CC)CC2)c(/C=C2/SC(=S)N(CCC(=O)O)C2=O)c(C)c(C#N)c1=O 33812572 LTNJBHXFBMPVGH-QGOAFFKASA-N 503.650 2.256 30 10 KEEE C#CCNC(=O)c1ccc2oc(N3CCN(S(=O)(=O)c4ccccc4Br)CC3)nc2c1 248020190 UKLQAXHYTZNOPG-UHFFFAOYSA-N 503.378 2.464 30 10 KEEE CC(=O)[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 504783278 WHWHVMRMOGUQKX-FGPKAWQYSA-N 531.650 2.477 30 10 KEEE CN(C)c1ccc(C=NNc2nc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n[nH]2)cc1 1084102198 OLQSYWCLDCEILK-UHFFFAOYSA-N 558.690 2.459 30 10 KEEE C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)Oc1c(OC)cc(C=O)cc1OC 1616047205 QHHMKADWPGQQNA-XHUYQXHJSA-N 510.539 2.378 30 10 KEEE COc1ccc(C=NNc2nc3c(c(O)nc(=O)n3C)n2C[C@H](O)COc2ccccc2Cl)cc1OC 2328616137 OSHHAJTXZROBHU-HNNXBMFYSA-N 528.953 2.392 30 10 KEEE CCCSc1nnc(NC(=O)CSc2nnc(N/N=C/c3ccc(C(=O)OC)cc3)n2N)s1 20913597 HNWZVJNIHJUREL-AWQFTUOYSA-N 507.627 2.309 30 10 KEEE COc1cc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@](C)(CC[C@@]4(O)[C@]2(C)C(=O)C=C[C@]4(C)CO)O3)cc(OC)c1OC 104950132 PXIKKOJKOBCLTQ-QZLCNWOESA-N 542.581 2.426 30 10 KEEE CC[C@H](C[C@H](O)[C@](C)(O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C)C(C)(C)O 256372956 CIQDSODCPIIBBH-TZXFXKTASA-N 508.696 2.490 30 10 KEEE CN1CCN(Cc2cc(=O)c(OCC(=O)Nc3sc4c(c3C#N)CCC4)cn2Cc2ccncc2)CC1 1870324668 UUGMFVUMBVENMG-UHFFFAOYSA-N 518.643 2.478 30 10 KEEE C=CCN=c1nc(N2CCN(c3ccccc3Cl)CC2)[nH]c(=Nc2ccc3c(c2)C(=O)N(C)C3=O)[nH]1 1871632525 OTSSOIJJFGAWCA-UHFFFAOYSA-N 504.982 2.263 30 10 KEEE N#Cc1c(NC(=O)COc2nonc2CC(=O)N2CCN(Cc3ccccc3)CC2)sc2c1CCC2 1872637166 RFMJYSABAWKNAY-UHFFFAOYSA-N 506.588 2.396 30 10 KEEE Cn1nc(C(=O)N=[S@]2(=O)CC[C@@H](NC(=O)OC(C)(C)C)C2)c(B2OC(C)(C)C(C)(C)O2)c1Cl 2282546625 MERIAVMJNMHKRE-PDWYMUPJSA-N 502.830 2.278 30 10 KEEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)[C@@H](CO)C1 2282831865 FRBCPPLDLZKASF-CYBMUJFWSA-N 522.882 2.303 30 10 KEEE CC(C)(C)N1C[C@@H](c2nnc(SCCCO)n2N=Cc2cc3c(cc2[N+](=O)[O-])OCCO3)CC1=O 2327889370 RQLWZFQSSHHZBU-HNNXBMFYSA-N 504.569 2.429 30 10 KEEE CC(=O)O[C@H](C)C=CC(=O)N[C@@H]1C[C@H](C)[C@H](CC=C(C)C=C[C@@H]2O[C@](C)(O)C[C@]3(CO3)[C@H]2O)O[C@@H]1C 2333311043 PJKVJJDQXZARCA-RBECWUOPSA-N 507.624 2.312 30 10 KEEE Cn1c(=O)c2c(nc(N/N=C/c3c(F)cccc3Cl)n2C[C@@H](O)COc2ccccc2)n(C)c1=O 33896741 ZZPBECKBUHQHHR-DFLSZHIOSA-N 500.918 2.112 30 10 KEEE CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H]1CS(=O)(=O)c1ncc(B2OC(C)(C)C(C)(C)O2)cn1 208081604 OIQQNQNRPBKVMN-RTBURBONSA-N 552.503 2.090 30 10 KEEE Cn1cnc(S(=O)(=O)N2CCCN(C(=O)c3ccc(C#N)cc3)CCNC(=O)C[C@@H]2c2ccccc2)c1 257192438 QQHWOPIMHDBSBP-HSZRJFAPSA-N 520.615 2.076 30 10 KEEE Nc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccccc2C(=O)O)c1 1862559460 OPWSYVVCLWJFDO-NRFANRHFSA-N 507.524 2.393 30 10 KEEE C=CCOc1ccccc1[C@H]1C(C(=O)NCc2cc(C)ccc2C)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865723388 OPLIZLBJEVVXKV-NRFANRHFSA-N 502.571 2.277 30 10 KEEE C=CCN(CC=C)C(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CCS(=O)(=O)c1ccc(NC(C)=O)cc1 1868744066 YVCDYXNDMPOVJB-XMMPIXPASA-N 513.616 2.443 30 10 KEEE CC(=O)Oc1ccc(C[C@H](NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)C(=O)N2CCN(C)CC2)cc1 1868796536 UYLZIDUNFICMTR-LOSJGSFVSA-N 537.686 2.452 30 10 KEEE C=CCN(CC=C)c1nc(NC(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)n([C@H]2CCS(=O)(=O)C2)n1 1870004829 MZGXSKUOSFRFFW-HNNXBMFYSA-N 505.513 2.193 30 10 KEEE CC1(C)OB(c2ccc(CNS(=O)(=O)C[C@@](C)(F)CN3C(=O)c4ccccc4C3=O)s2)OC1(C)C 2108234025 LKWIZNYSHUIVDX-QHCPKHFHSA-N 522.429 2.491 30 10 KEEE CC(C)(C)OC(=O)NC[C@@H]1C[C@H](NS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CCO1 2282496301 YPKBSERNTXTECO-CABCVRRESA-N 502.464 2.398 30 10 KEEE CC(C)(C)OC(=O)NC[C@@H]1C[C@@H](CNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CO1 2282882675 PEBXLCOICNKCHK-GJZGRUSLSA-N 502.464 2.255 30 10 KEEE CN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21 101068105 SYOWGFPVWOYPDY-HKBQPEDESA-N 608.717 2.292 30 10 KEEE Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccc(F)cc1)n2C[C@H](O)COc1ccc(Br)cc1 109789941 FWUGYURPWWNWNC-HWYIRHLISA-N 531.342 2.211 30 10 KEEE CCCCCCCCCCCCCC(=O)N[C@H](CCCCN)C(=O)N[C@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(N)=O 1531862214 GGEXWRGHXPPRBY-YAOOYPAMSA-N 625.900 2.410 30 10 KEEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc(F)cc1 1862684946 JVXMNXGMQYPMDM-JOCHJYFZSA-N 513.478 2.416 30 10 KEEE C=CCN1C(=O)COc2ccc(C(=O)[C@@H](C)S(=O)(=O)CC(=O)Nc3ccc(OC)c(OC)c3)cc21 19951588 WZWJQZVWWYYUPP-OAHLLOKOSA-N 502.545 2.240 30 10 KEEE CC[C@H](C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)C(C)(C)O 84740021 CIQDSODCPIIBBH-RUVATRSJSA-N 508.696 2.490 30 10 KEEE Cc1cnc2c(S(=O)(=O)N[C@@H](CCCN/C(N)=N/[N+](=O)[O-])C(=O)N3CC[C@@H](C)C[C@H]3C(=O)OCc3ccccc3)cccc2c1 97978844 AXELVPUEIVSRLB-YNJKOYDBSA-N 639.735 2.437 30 10 KEEE N#C[C@H](c1cccs1)N1CCC(C(=O)N[C@@H](CO)C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)CC1 1866866498 ILHLGSXQYSBQBH-VQTJNVASSA-N 574.710 2.398 30 10 KEEE COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)N1CCC(OCC#CCN2CCN(C(C)C)CC2)CC1 1890609201 VSZICQDSEQADSH-UHFFFAOYSA-N 525.625 2.031 30 10 KEEE COc1cccc(C(C)=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)n[nH]2)c1 1083960176 KKUSVBDGMLRNQI-UHFFFAOYSA-N 558.690 2.316 30 10 KEEE CN(C[C@H]1COCCN1C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282353168 FOTSMBPOPBSFPX-HNNXBMFYSA-N 502.464 2.304 30 10 KEEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(SCC(=O)Nc2ccccc2)n1N 253565650 HZEWSTMGBXORFZ-JVWAILMASA-N 532.634 2.499 30 10 KEEE COc1ccc(C=c2sc3n(c2=O)C(N)=C(C(=O)c2ccccc2)[C@H](c2ccc(OC)cc2)C=3C(N)=O)cc1 254340866 KUNRWDQXJRHPSZ-QHCPKHFHSA-N 539.613 2.199 30 10 KEEE Nc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)c1 1863928840 QLYLTXXFMJBGMV-HSZRJFAPSA-N 566.548 2.374 30 10 KEEE CC(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)CC1 1868796722 WZJXXXQBWGMLKM-BJKOFHAPSA-N 507.660 2.443 30 10 KEEE Cc1sc(C)c(S(=O)(=O)NC2(CNC(=O)OC(C)(C)C)COC2)c1B1OC(C)(C)C(C)(C)O1 2282417857 KMMPBFIQXSOVBW-UHFFFAOYSA-N 502.464 2.236 30 10 KEEE Cc1sc(C)c(S(=O)(=O)N(CCO)CCNC(=O)OC(C)(C)C)c1B1OC(C)(C)C(C)(C)O1 2282493030 URUGIDGSUKVEDO-UHFFFAOYSA-N 504.480 2.172 30 10 KEEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC[C@]1(O)CCN(C(=O)OC(C)(C)C)C1 2282830912 BRVCJNSDQVSBCC-OAQYLSRUSA-N 502.464 2.006 30 10 KEEE CC(C)(C)OC(=O)NCCO[C@@H]1CCN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282868580 PGCAJXCFARVIOV-OAHLLOKOSA-N 502.464 2.352 30 10 KEEE CCCCCCCCCCCC(=O)Nc1ccc2c(c1)C(=O)O[C@]21c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc2Oc2cc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc21 256930348 SLIWIQKBDGZFQR-XOBHVZHLSA-N 853.915 2.471 30 10 KEEE CO[C@H]1C[C@@H](C)CC2=C(O)C(=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 263600822 KKZJVQQMUCBLHR-CTWWPQTKSA-N 546.617 2.320 30 10 KEEE biogenic CO[C@@H]1[C@@H](O)[C@@H](O[C@@H]2CC[C@]3(C=O)[C@@H](CC[C@H]4[C@H]3CC[C@@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@@]43O)C2)O[C@H](C)[C@H]1O 1076497431 PMTSPAGBAFCORP-FEXHNGGWSA-N 548.673 2.289 30 10 KEEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCOCCO)c(CSCC)cc2=O)nc1C 1870226427 HAJIHPSAVPLOMP-UHFFFAOYSA-N 511.622 2.236 30 10 KEEE CCCCCCCCCCn1cc(OCC(=O)NC[C@H]2CCCO2)c(=O)cc1CN(CCO)CCO 1870543577 ATXDHAMGBVJRBB-XMMPIXPASA-N 509.688 2.450 30 10 KEEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N(CCCNC(=O)OC(C)(C)C)Cc1ccccc1 2247876386 OFTDMIZOLXYFES-UHFFFAOYSA-N 535.476 2.220 30 10 KEEE CC(C)(C)OC(=O)NCCO[C@H]1CCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282853153 YZAJSQNKJPHZLS-HNNXBMFYSA-N 502.464 2.352 30 10 KEEE CO[C@H]1C[C@H](CNC(=O)OC(C)(C)C)N(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282855367 CSANYKGSIWTKPF-CVEARBPZSA-N 502.464 2.350 30 10 KEEE CCOC(=O)[C@@H]1C(=O)N[C@@H](c2ccc3c(c2)OCO3)[C@](C#N)(C(=O)OCC)[C@@H]1c1ccc2c(c1)OCO2 39376894 AFNHEZIHTUCZNC-IMIIHFCZSA-N 508.483 2.351 30 10 KEEE CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3cnn(C(C)C)c3)n2N)cc1 104460677 MYCCZSQFSLRWAP-MQEPLNOPSA-N 534.672 2.023 30 10 KEEE COc1cc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n[nH]2)cc([N+](=O)[O-])c1O 1084525431 VOXTXJYWPKDLGV-UHFFFAOYSA-N 576.617 2.388 30 10 KEEE N#Cc1cccc(NC(=O)[C@@H](CO)NC(=O)c2cc(-c3ccc(Cl)cc3)n([C@@H]3CCS(=O)(=O)C3)n2)c1 1866636557 VFGUGNGGMBJRDK-TZIWHRDSSA-N 527.990 2.164 30 10 KEEE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NS(=O)(=O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1 2255931189 HHLFEJALLXZQDS-UHFFFAOYSA-N 556.491 2.077 30 10 KEEE COc1cccc(/C=N/Nc2n[nH]c(SCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)c1 104434992 QATCXXVKPDSIOB-OEAKJJBVSA-N 531.620 2.011 30 10 KEEE O=[N+]([O-])c1ccc(COc2cccc(C=NNc3nc(N4CCOCC4)nc(N4CCOCC4)n3)c2)cc1 254702818 CBSGAXFHNBQDOM-UHFFFAOYSA-N 520.550 2.478 30 10 KEEE C=CCO[C@H]1[C@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@H](O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](COCc2ccccc2)O[C@@H](OC)[C@H]1NC(C)=O 575416465 AKMNBGCBZAVJTF-WESNMMSASA-N 701.766 2.202 30 10 KEEE CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(NN=Cc3cnn(C(C)C)c3)n2N)cc1 1084497760 MYCCZSQFSLRWAP-OAHLLOKOSA-N 534.672 2.023 30 10 KEEE C=CCN(CC=C)c1nc(NC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)n([C@@H]2CCS(=O)(=O)C2)n1 1870002082 BECVIFRUTMLOHR-GFOMBABLSA-N 517.608 2.494 30 10 KEEE CC(C)N1C(=O)CS[C@H](C(=O)NCc2cccc(S(=O)(=O)N3CCOCC3)c2)[C@@H]1c1ccc(C#N)cc1 1892337960 KSIAJYVAIYGUDZ-DQEYMECFSA-N 542.683 2.289 30 10 KEEE CO[C@H]1C[C@@H](CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)N(C(=O)OC(C)(C)C)C1 2282333709 RTLPFZINQBAHJQ-GJZGRUSLSA-N 502.464 2.350 30 10 KEEE C[C@H](NC(=O)OC(C)(C)C)[C@@H]1CN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CCO1 2282502301 JFRCXIWJCGNWNT-HOCLYGCPSA-N 502.464 2.350 30 10 KEEE CC(C)(C)OC(=O)NC[C@H]1CN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CCCO1 2282848858 STSWUSBFVYUCHV-HNNXBMFYSA-N 502.464 2.352 30 10 KEEE CN([C@@]1(CNC(=O)OC(C)(C)C)CCOC1)S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282859634 OPXQDSLFXNWPKD-OAQYLSRUSA-N 502.464 2.352 30 10 KEEE CO[C@H]1C[C@@H](O[C@H]2CC[C@]3(C=O)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)O[C@@H](C)[C@H]1O 257626161 XQCGNURMLWFQJR-XEIZZFTISA-N 548.673 2.433 30 10 KEEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)Nc3cc(S(N)(=O)=O)ccc3O)C(=O)[C@]12C 1615248028 RWGIIYWJLYEDFK-AFAPPVNZSA-N 514.512 2.034 30 10 KEEE COc1ccc(Cn2nnc(C#N)c2NC(=O)CCCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1F 1870110658 BWJFRXGULAKOBB-UHFFFAOYSA-N 507.438 2.269 30 10 KEEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)cn1CCO 1870323879 LABPMXJQKXZXIX-UHFFFAOYSA-N 500.621 2.071 30 10 KEEE CC(C)(C)OC(=O)NC[C@H]1C[C@@H](CNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CO1 2282882677 PEBXLCOICNKCHK-LSDHHAIUSA-N 502.464 2.255 30 10 KEEE CCCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCCOC)c2ccccc21 101067985 DYOQKOUYBRZZKA-HHHXNRCGSA-N 541.626 2.463 30 10 KEEE CCCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21 101067996 MDJNCYVQZDMKFC-SSEXGKCCSA-N 596.706 2.148 30 10 KEEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H](S(=O)(=O)c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 208077896 GISMQDVMMCGUCU-OALUTQOASA-N 552.503 2.090 30 10 KEEE COC(=O)[C@H]1C(=NNS(=O)(=O)c2ccc(C)cc2)C[C@@](C)(O)[C@H](C(=O)OC)[C@@H]1c1ccc(OC)cc1 575733535 RJQULRSKQZVKEF-HXKBJWFLSA-N 518.588 2.155 30 10 KEEE C=C[C@](C)(O)CC/C=C(\C)C(=O)OC[C@@H]1O[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)[C@H](O)[C@@H](O)[C@H]1O 1614975687 CNQSCAAZMOPGOT-OYTBIMBJSA-N 598.601 2.306 30 10 KEEE 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)COCCOC)[C@H]2O)[C@](C)(O)C[C@H](C)/C(=N/O)[C@H](C)[C@@H](O)[C@]1(C)O 1775953939 IMMLOPKYAWSSNJ-ACPYOQLZSA-O 838.066 2.182 30 10 KEEE in-vitro C=CCOc1ccccc1[C@@H]1C(C(=O)N[C@@H](C)c2ccc(OC)cc2)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865729368 ZUOMUJLQVPJHNV-HRAATJIYSA-N 518.570 2.229 30 10 KEEE COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)N2CCC(COc3ncccc3C#N)CC2)cc1 1892089078 NBCLHBTWVWBVDN-UHFFFAOYSA-N 516.620 2.168 30 10 KEEE CC(=O)[C@@]12CCC=CC(=O)O[C@@H]3C[C@H]4O[C@@H]5C=C(C)CC[C@]5(COC(=O)C=C(CCO1)[C@H]2O)[C@@]3(C)[C@@]41CO1 2080410513 LXIQXFWXXPJPEE-OMGWTJKMSA-N 528.598 2.500 30 10 KEEE Cn1ccn(C)c1=NN=C1C=CC(=NCCN=C2C=CC(=NN=c3n(C)ccn3C)c3ccccc32)C=C1 2294815080 BPWAGSJHVHHPSY-UHFFFAOYSA-N 506.618 2.228 30 10 KEEE CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(C)=O 2333067649 OXJICFMKFJWEES-CZDOQZASSA-N 614.666 2.263 30 10 KEEE CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC 605704800 JUCWRRXMPGRQOG-OIWOJGJISA-N 749.980 2.091 30 10 KEEE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H](O)[C@H](O[C@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](CCC(=O)O)C(N)=O)[C@H](C=O)NC(C)=O 1073242911 IQNQAWNXMSAMSY-IWYQTQBRSA-N 758.951 2.330 30 10 KEEE COc1ccc(CCN2C[C@H](C(=O)Nc3c(C#N)nnn3-c3cccc(N(C)C)c3)CC2=O)cc1OC 1870149674 NGMPKOOBWXFUAQ-GOSISDBHSA-N 503.563 2.252 30 10 KEEE C=CCN=c1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)[nH]c(=Nc2cccc([N+](=O)[O-])c2C)[nH]1 1871643398 DSABIZYDYWHQEK-UHFFFAOYSA-N 504.551 2.324 30 10 KEEE COc1ccccc1[C@H]1[C@H](C(=O)N(C)C2CN(c3nccnc3C#N)C2)OCC(=O)N1C1CCCCC1 1891590859 YARIFYMSEPFPKR-LOSJGSFVSA-N 504.591 2.305 30 10 KEEE C=CCN1C(=O)C(=Cc2cc(I)cc(Br)c2OCC(=O)O)C(=O)NC1=S 2294216840 GVFFJYMCALLYOV-UHFFFAOYSA-N 551.156 2.330 30 10 KEEE C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34C=NCCN3CCOCC3)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 2297472517 BKFYIZLRTHFTNH-KRGYTDSGSA-N 516.679 2.102 30 10 KEEE C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(N/N=C/c4cnn(C)c4)n3)cc2)C1 20837548 MKZSEKNGSZHPLX-GTQIFZCBSA-N 517.641 2.136 30 10 KEEE Nc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(O)c([N+](=O)[O-])c2)c1 1863926713 PHFZQGWRCZGYOO-QFIPXVFZSA-N 538.538 2.351 30 10 KEEE C=CCn1cc(OCC(=O)NCc2ccccc2OC)c(=O)cc1CN1CCN(c2ccccn2)CC1 1870640923 GDUZHUZAIBBMSF-UHFFFAOYSA-N 503.603 2.455 30 10 KEEE CC(C)C1=CC(=O)[C@@](C)([C@@H]2[C@H](O)C[C@@]3(C)[C@@H]4CC=C5[C@H](CC[C@@H](O[C@@H]6OC[C@@H](O)[C@@H](O)[C@@H]6O[C@@H]6O[C@H](C)[C@H](O)[C@H](O)[C@@H]6O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O1 2080137123 WPXIIGGPWPYUSJ-RRJAYQJKSA-N 762.934 2.315 30 10 KEEE CO[C@H]1CN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)sc2C)C[C@@H]1NC(=O)OC(C)(C)C 2282836578 LWPILPYODPTPPU-GJZGRUSLSA-N 502.464 2.268 30 10 KEEE Cn1c(=O)c2c(nc(Sc3n[nH]c(N/N=C/c4cccc(Oc5ccccc5)c4)n3)n2C)n(C)c1=O 21038280 JQYTVIFIAXUBRG-ZMOGYAJESA-N 503.548 2.478 30 10 KEEE C=CCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCCOC)c2ccccc21 101068070 QNURPUTYSDACEX-HHHXNRCGSA-N 539.610 2.239 30 10 KEEE C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CSc3nnc(N/N=C/c4cccc(O)c4)n3N)cc2)C1 104458245 ZGUNVFRDTCVDRR-IXBOPPFXSA-N 544.663 2.295 30 10 KEEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(SCC(=O)NCc2ccccc2)n1N 253574748 TUJNGGIJBQLCJV-STBIYBPSSA-N 546.661 2.177 30 10 KEEE Cc1cc(Cl)c2c(c1)[C@]1(N[C@H](CC(N)=O)[C@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@@H]31)C(=O)N2 504184834 HPGWYRZQQCQUGN-XEGFSMQDSA-N 524.002 2.261 30 10 KEEE Cn1nc(-c2ccccc2F)c(C#N)c1NC(=O)[C@H](CCS(C)(=O)=O)N1C(=O)c2ccccc2C1=O 1865984470 KIAWMUWOVVOUPV-IBGZPJMESA-N 509.519 2.136 30 10 KEEE COc1ccc(Cc2nnc(SCC(N)=O)n2/N=C/c2cc(OC)c(OC)c(OC)c2)cc1OC 1874237643 CWGGHGXRYHQGDO-BRJLIKDPSA-N 501.565 2.372 30 10 KEEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)[C@@H]1c1ccc(C#N)cc1 1892337696 SZJRKPARWQANIJ-BJKOFHAPSA-N 512.657 2.485 30 10 KEEE Cc1nc(S(=O)(=O)N[C@H]2CCCN(C(=O)OCc3ccccc3)C2)c(B2OC(C)(C)C(C)(C)O2)n1C 2282837212 CFJXEKVTDMKIRI-IBGZPJMESA-N 518.445 2.107 30 10 KEEE Cc1ccc(S(=O)(=O)OCCOCCOCCOCCOCCOCCOCCO[C@@H]2CCCCO2)cc1 1775937888 WGBIVDDINDJYEB-AREMUKBSSA-N 564.694 2.343 30 10 KEEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)c1 1862711461 UYCDEFNBONVRDS-VWLOTQADSA-N 526.586 2.376 30 10 KEEE C[C@H](NS(=O)(=O)CCCN1C(=O)c2ccccc2C1=O)c1nscc1B1OC(C)(C)C(C)(C)O1 2066548463 DUWCWNBAESSBSW-AWEZNQCLSA-N 505.427 2.109 30 10 KEEE C#CCNC(=O)CCNC(=O)c1cc(I)cc(I)c1I 2188598312 LNIJVQIDHCTQIU-UHFFFAOYSA-N 607.955 2.370 30 10 KEEE COC[C@@]1(NS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CCN(C(=O)OC(C)(C)C)C1 2282348884 QOTQYRZTWSLYLU-OAQYLSRUSA-N 502.464 2.352 30 10 KEEE Cc1c(C=C2SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(N2CCN(c3ccc(F)cc3)CC2)n(C)c(=O)c1C#N 2314457485 MIQQQOOBHALQRD-IBGZPJMESA-N 587.724 2.419 30 10 KEEE CCN1CCN(CC#CCOC2CCN(S(=O)(=O)c3cc(Br)ccc3OC)CC2)CC1 1890649584 VRDAHZFVHIMLLD-UHFFFAOYSA-N 514.486 2.268 30 10 KEEE CN1CCN(CC#CCOC2CCN(C(=O)c3ccc(CNS(=O)(=O)c4ccccc4F)cc3)CC2)CC1 1891451487 SKWFTBJZKYSBQG-UHFFFAOYSA-N 542.677 2.176 30 10 KEEE CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@@H]3C2)[C@H]1O 67902993 PMTSPAGBAFCORP-CTYCRHCCSA-N 548.673 2.289 30 10 KEEE biogenic COc1ccc([C@H]2/C(=C(/O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCN2CCOCC2)cc1OC 102507602 JUKGRZNDLHPCIG-JRURIKFDSA-N 506.559 2.414 30 10 KEEE Cc1cc(O)c2c(c1)C(=O)[C@]13C(=C(O)[C@H]4[C@H](O)[C@H]1[C@H]1[C@@H](O)[C@@H]3C(O)=C3C(=O)c5c(O)cc(C)cc5C(=O)[C@@]341)C2=O 105565927 OYNIPTDPTUSUAY-MTPQCOJVSA-N 542.496 2.011 30 10 KEEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCNC(=O)[C@H]3CC(=O)N(c4ccccc4)C3)C(=O)[C@]12C 1075949194 ZJHKCDMAIUPCDN-UYBWFMRQSA-N 573.602 2.328 30 10 KEEE C=CCn1cc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NC(C)(C)C)cc3)n[nH]2)cn1 1083897991 QWMYPIVLBDMIOJ-UHFFFAOYSA-N 517.641 2.441 30 10 KEEE COc1cc(C(=O)NCC(=O)Nc2c(C#N)nnn2Cc2cc(Cl)cc3c2OCOC3)cc(OC)c1OC 1870107181 WWAMWQXMNKHKKZ-UHFFFAOYSA-N 542.936 2.112 30 10 KEEE CCN1CCN(CC#CCOC2CCN(C(=O)[C@@H](Cc3ccccc3)NC(=O)COc3ccccc3)CC2)CC1 1891460043 XCPYFNQZWCZWBM-SSEXGKCCSA-N 546.712 2.441 30 10 KEEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@H]1COCC[C@H]1NC(=O)OC(C)(C)C 2282316374 BKSKZIKEDLCGIU-CABCVRRESA-N 502.464 2.316 30 10 KEEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)[C@@H]2COC[C@@H]21 2282856263 PWZFSYUHIXOAJN-LSDHHAIUSA-N 500.448 2.056 30 10 KEEE CN(C[C@H]1CN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CCO1)C(=O)OC(C)(C)C 2282882895 SGYWJIIEJDCBAI-HNNXBMFYSA-N 502.464 2.304 30 10 KEEE Cn1c(=O)c2nc(Sc3n[nH]c(NN=Cc4ccccc4OCc4ccccc4)n3)[nH]c2n(C)c1=O 1084149217 KQARMQODMASZEX-UHFFFAOYSA-N 503.548 2.255 30 10 KEEE O=C(CSc1n[nH]c(NN=Cc2ccccc2F)n1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 1084351779 AOLHJKVRNFICAB-UHFFFAOYSA-N 519.584 2.142 30 10 KEEE CN(C(=O)NS(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-])c1nc(ON=Cc2ccccc2)nc(N2CCOCC2)n1 1084417588 PRUXTQPOZBROLD-UHFFFAOYSA-N 576.979 2.217 30 10 KEEE CCCCCCCCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(O)cc1O 1865721782 BHSPNMHJISLDPQ-IBGZPJMESA-N 500.596 2.447 30 10 KEEE N#Cc1ccc(COc2cn(Cc3ccc(S(N)(=O)=O)cc3)c(CN3CCC(CO)CC3)cc2=O)cc1 1870349125 BBEXEPTUFRJJCJ-UHFFFAOYSA-N 522.627 2.199 30 10 KEEE Cn1nc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@]1(C)CCCN(C(=O)OCc2ccccc2)C1 2282342043 BIEBMNZNWYCOOD-XMMPIXPASA-N 518.445 2.189 30 10 KEEE CC1(C)OB(c2ccc(S(=O)(=O)N[C@@H]3CCOC[C@@H]3NC(=O)OCc3ccccc3)cc2)OC1(C)C 2282350463 NHRFJFNTUYGJAY-YADHBBJMSA-N 516.425 2.348 30 10 KEEE CC(C)(C)OC(=O)NC[C@@H]1C[C@H](CNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CO1 2282854664 URBGEGUCSKXVDY-ZBFHGGJFSA-N 502.464 2.255 30 10 KEEE CCN(CC)c1ccc(/C=N/Nc2nc(SCC(=O)Nc3nnc(SCC(N)=O)s3)n[nH]2)cc1 20832856 ZEAHEBISAZQMBO-ZVBGSRNCSA-N 520.670 2.257 30 10 KEEE COCCN1CC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H]2CN(C(=O)c3ccc(C#N)cc3)C[C@@H]2c2cccc(c2)OCC(=O)N[C@@H](CC(C)C)C1=O 1616107680 FBXYPBYKYVPGSE-NDLNHBFLSA-N 722.843 2.408 30 10 KEEE C=CCOC(=O)c1sc(NC(=O)COc2nonc2CC(=O)Nc2ccc(NC(C)=O)cc2)nc1C 1872664527 GKZMHFBYZWLCIJ-UHFFFAOYSA-N 514.520 2.334 30 10 KEEE CC(C)(C)OC(=O)N1CCO[C@H](CCNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282852926 WGHHRAYKBHCASD-OAHLLOKOSA-N 502.464 2.352 30 10 KEEE NC(=O)CSc1nnc(COc2cc(F)ccc2F)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2327441761 TTXVEYLVEUMIKE-UHFFFAOYSA-N 506.447 2.274 30 10 KEEE CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](O)CO[P@](=O)(O)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O 2333314568 UGDOFRYHDCDVHD-RMUQNNAESA-N 598.667 2.248 30 10 KEEE CCCCN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2CCOC)c2ccccc21 101075746 MMMBMKUCLGIHAZ-LJAQVGFWSA-N 583.663 2.233 30 10 KEEE C[C@H]1CN(Cc2cc(=O)c(OCC(=O)Nc3sc4c(c3C#N)CCC4)cn2CCN(C)C)C[C@@H](C)O1 1870324639 TWELZMIDXXABIY-HDICACEKSA-N 513.664 2.458 30 10 KEEE C[C@H]1COc2c(F)c(F)cc3c(=O)c(C(=O)N4CCC(OCC#CCN5CCN(C)CC5)CC4)cn1c23 1891298681 PLRSVOOMBPBYKO-SFHVURJKSA-N 514.573 2.105 30 10 KEEE Cc1nn(C)c(C)c1/C=N/Nc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n[nH]1 20836984 IVKDQBJHDBPSFJ-WSDLNYQXSA-N 517.641 2.116 30 10 KEEE CCc1ccc(OC[C@@H](O)Cn2c(NN=Cc3cccc([N+](=O)[O-])c3)nc3c2c(=O)nc(O)n3C)cc1 253531536 IORJMMLNPXDWSB-SFHVURJKSA-N 507.507 2.192 30 10 KEEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(SCC(=O)Nc2ccc3c(c2)C(=O)NC3=O)[nH]1 253563841 FVQOHEULTCKFNG-CCVNUDIWSA-N 586.638 2.196 30 10 KEEE CC(C)(C)OC(=O)N1CCO[C@](C)(CNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282345097 YDQVACHIQJYLIE-OAQYLSRUSA-N 502.464 2.352 30 10 KEEE C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)N[C@H](CC(N)=O)C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 2297639173 ABINSSSHOUBAOH-YQIHLNDPSA-N 598.741 2.272 30 10 KEEE NNOC(=O)CCOc1c(I)cc(I)cc1I 117283783 INPHHRMIQHGAKS-UHFFFAOYSA-N 573.894 2.191 30 10 KEEE COc1ccc(OCc2ccc(/C=N/Nc3nnc(SCC(=O)N4CCN(CC(=O)NC(C)C)CC4)[nH]3)o2)cc1 253572068 PTCJVTPAHOWIPA-MZJWZYIUSA-N 570.676 2.192 30 10 KEEE CC(=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)n[nH]1)c1ccc2c(c1)OCO2 1084218997 RKJCNGCIBLNMCV-UHFFFAOYSA-N 572.673 2.036 30 10 KEEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cn1CCOC 1870598970 ZJBCVFCICDHSSE-UHFFFAOYSA-N 521.618 2.484 30 10 KEEE COC(=O)[C@H]1O[C@@H](Oc2ccc([C@H](C#N)C3(O)CCCCC3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 77300498 NYWMHDNYLGDOGH-IKCYPONRSA-N 547.557 2.061 30 10 KEEE in-vitro CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H](S(=O)(=O)c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 208077851 GISMQDVMMCGUCU-RBUKOAKNSA-N 552.503 2.090 30 10 KEEE C=CCn1cc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N[C@@H](C)CC)cc3)n[nH]2)cn1 1084156244 XOVFONYXLFUPDO-HNNXBMFYSA-N 517.641 2.441 30 10 KEEE 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)NCCc1cnc[nH]1 1565537169 HMUZKWHPGFTJTQ-WONQLXEYSA-N 555.672 2.195 30 10 KEEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCNC=O)[C@H]2c2cc(OC)c(O)c(OC)c2)cc1OC 1862576920 FRFSWPGEZBWSAK-NRFANRHFSA-N 500.504 2.141 30 10 KEEE CCCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21 101068293 VKJDIRKBIVPZNA-IIMAJNMQSA-N 595.674 2.376 30 10 KEEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1F 1862649463 YUNMSFJCUOHXTA-XMMPIXPASA-N 530.549 2.125 30 10 KEEE O=C([C@H](Cc1ccccc1)N=C1NS(=O)(=O)c2ccccc21)N1CCN(Cc2ccc3c(c2)OCO3)CC1 1869927953 JHSAFSIMMAGAJQ-QHCPKHFHSA-N 532.622 2.410 30 10 KEEE CC(C)(C)OC(=O)N1C[C@@H](F)C[C@@H](NS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C1 2282493624 UTIVYDRWISNNJD-UONOGXRCSA-N 505.443 2.209 30 10 KEEE CCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21 101068124 HLAZZDRSJYIJGR-HKBQPEDESA-N 608.717 2.292 30 10 KEEE C=CCNC(=O)C1=C(N)Oc2c(c(CC)nn2CC)[C@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1864283740 CTSULXQDFQCNRO-JOCHJYFZSA-N 511.623 2.182 30 10 KEEE Cc1c(C(=O)Nc2c(C#N)nnn2Cc2cc([N+](=O)[O-])cc3c2OCOC3)cc([N+](=O)[O-])cc1[N+](=O)[O-] 1870110641 BACPEMFEYOMJLV-UHFFFAOYSA-N 510.379 2.350 30 10 KEEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)N(C)C[C@H]2CCCO2)cn1CCCN1CCCC1=O 1870551195 YFFFXOQZVYAQQV-HSZRJFAPSA-N 500.640 2.051 30 10 KEEE C=CCn1c(C(=O)N2CCN(c3ccccn3)CC2)cc2c(N3CCN(C(=O)OCC)CC3)ncnc21 1873562808 UJCNRVBDYAPHCA-UHFFFAOYSA-N 504.595 2.253 30 10 KEEE CCN1CCN(CC#CCOC2CCN(C(=O)C[C@@H]3Cn4c(nc5c(cnn5-c5cccc(C)c5)c4=O)S3)CC2)CC1 1892027024 LNOVNWQFYRLVJZ-AREMUKBSSA-N 589.766 2.404 30 10 KEEE CC1(C)CC(=O)C(=C(CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)NCCCN=[N+]=N)C(=O)C1 2037521537 PWOPLJIBNQHJCL-LFERIPGTSA-O 696.892 2.027 30 10 KEEE CC(C)(C)OC(=O)N1CC([S@](C)(=O)=NS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2267714597 LXOXUEVLQPPKGM-HKBQPEDESA-N 506.477 2.453 30 10 KEEE CO[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282351558 CDIKDQMWBUSMCO-HUUCEWRRSA-N 502.464 2.350 30 10 KEEE Cc1cc(S(=O)(=O)N[C@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2O)sc1B1OC(C)(C)C(C)(C)O1 2282834026 ODUHSZAMLUZITH-LSDHHAIUSA-N 502.464 2.004 30 10 KEEE C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21 101068361 BDODSKCCJVQFFH-JRPXNJEYSA-N 593.658 2.152 30 10 KEEE COC(=O)c1cc(NC(=S)/N=C(\Nc2nc(C)cc(C)n2)N2CCN(c3ncccn3)CC2)cc(C(=O)OC)c1 104082232 HIFLHEHSUBFRRX-UHFFFAOYSA-N 563.644 2.444 30 10 KEEE CC[C@@H]1OC(=O)[C@H](C)[C@H](O)[C@@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@H](C)C(=O)/C(C)=C/[C@]1(C)O 575232089 GVPDZXPAAWSLFA-CQWPDXCISA-N 571.752 2.464 30 10 KEEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)N[C@H](C)CC)cn1CCc1ccc(S(N)(=O)=O)cc1 1870526584 YRCRATHQPLCJHK-HXUWFJFHSA-N 516.664 2.206 30 10 KEEE Cc1cc(C)n(-c2ccc(=O)n(CC3CN(C(=O)[C@@H]4SCC(=O)N(C(C)C)[C@@H]4c4ccc(C#N)cc4)C3)n2)n1 1890990029 UJHFHOVVAZLLHH-KAYWLYCHSA-N 545.669 2.470 30 10 KEEE CN(Cc1ccc(B2OC(C)(C)C(C)(C)O2)s1)S(=O)(=O)CCCN1C(=O)c2ccccc2C1=O 2039340070 SDFSKJXDVAJAHP-UHFFFAOYSA-N 504.439 2.495 30 10 KEEE CC(C)(C)OC(=O)NCCO[C@H]1CCN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282868579 PGCAJXCFARVIOV-HNNXBMFYSA-N 502.464 2.352 30 10 KEEE COCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1ccc(Cl)cc1 2297743968 UWHZEAKCCYALMP-OAQYLSRUSA-N 520.991 2.429 30 10 KEEE Cc1c(C=C2SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(N2CCN(c3ccccc3)CC2)n(C)c(=O)c1C#N 2314457571 PVRVIAWSEPBRBJ-IBGZPJMESA-N 569.734 2.280 30 10 KEEE COC1=C(C(=O)O)[C@@H](C)[C@@]23O[C@@]24c2cc(O)c5c(c2N[C@H]3C#CC=CC#C[C@@H]14)C(=O)c1c(O)ccc(O)c1C5=O 2333326738 AFMYMMXSQGUCBK-QPHHHBAXSA-N 537.480 2.165 30 10 KEEE CSc1cccc(NC(=S)N/N=C2\C(=O)N(C)c3ccc(S(=O)(=O)N4CCOCC4)cc32)c1 3037128 ZQDIKQRZVZFAKO-NMWGTECJSA-N 505.647 2.097 30 10 KEEE Cc1c(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)c(N2CCN(CCO)CC2)n(C)c(=O)c1C#N 33390447 MXGWXZCDRHZSCN-JWGURIENSA-N 523.684 2.124 30 10 KEEE CN1/C(=C/C(=O)COC(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])C(C)(C)c2ccccc21 102778372 ZNITWDSKDFRUSI-BJCHONHNSA-N 529.571 2.143 30 10 KEEE C[C@@]12CC/C(=N/OCC(=O)N[C@H](Cc3ccccc3)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 1565536080 KLVFPBQMCBMXDO-HEJVLJIESA-N 582.694 2.397 30 10 KEEE CC(C)Cn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CN1CCN(CCO)CC1 1870323705 CTMMQNMDXJSDJZ-UHFFFAOYSA-N 513.664 2.054 30 10 KEEE C=CCn1c(C(=O)N2CCN(C)CC2)cc2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)ncnc21 1873562524 HTLCLIMBOOIVDI-UHFFFAOYSA-N 503.607 2.056 30 10 KEEE C=CCn1c(C(=O)N2CCN(c3ccccn3)CC2)cc2c(N3CCN(c4ncccn4)CC3)ncnc21 1873562640 MJQFHKLWZHZGDD-UHFFFAOYSA-N 510.606 2.091 30 10 KEEE Cn1cc(B2OC(C)(C)C(C)(C)O2)c(S(=O)(=O)N(CCNC(=O)OC(C)(C)C)Cc2ccccc2)n1 2243440196 XYKMZKBIJWCJMR-UHFFFAOYSA-N 520.461 2.435 30 10 KEEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1C[C@@H](O)C[C@H]1CNC(=O)OC(C)(C)C 2282825213 HUTBTCACBIMGKM-GJZGRUSLSA-N 502.464 2.004 30 10 KEEE CC(C)(C)OC(=O)N=S1(=O)CC2(CN(S(=O)(=O)c3ccc(B4OC(C)(C)C(C)(C)O4)s3)C2)C1 2282853118 YMHVQKHNHNRZDU-UHFFFAOYSA-N 518.488 2.455 30 10 KEEE COC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282862901 KBRAGLQUVKWNLC-HNNXBMFYSA-N 502.464 2.304 30 10 KEEE Cc1c(/C=C2/SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)c(N2CCN(C)CC2)n(C)c(=O)c1C#N 33811987 MUJOVJMVLPKGKB-SRZZPIQSSA-N 523.640 2.447 30 10 KEEE CN1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3nnc(N/N=C/c4cc(Br)ccc4O)[nH]3)cc2)CC1 104439897 VVENVISKSURRSP-ZMOGYAJESA-N 609.532 2.386 30 10 KEEE C[C@]12CC[C@@H]3[C@H](CC[C@]4(O)C[C@H](OC(=O)C[N+](C)(C)C)CC[C@]34C=O)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 253530491 KFPMAYKBBLAZFX-JMBIAGQHSA-N 504.644 2.155 30 10 KEEE biogenic CC1=C2C(=O)[C@@H]3[C@H](CC=C4C[C@H](O[C@@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]43C)[C@H]2CC[C@@]12O[C@@H]1C[C@@H](C)CN[C@@H]1[C@@H]2C 1565535638 HYDDDNUKNMMWBD-SDZUNFSZSA-N 587.754 2.005 30 10 KEEE CC[C@](C)(NC(=O)c1ccc(N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1cccc(C#N)c1 1866909510 QZCNTXYCWBNBQV-SQHAQQRYSA-N 523.659 2.405 30 10 KEEE CC1(C)C=C2[C@H]3CC[C@H]4[C@@]5(C=O)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](O)C1 2080448478 MLRXUADJPMXOQN-QKLKWVRHSA-N 808.959 2.152 30 10 KEEE CC(=O)Oc1ccc(C[C@@H](NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)C(=O)Nc2cccc(C#N)c2)cc1 1866592129 SILKBBYNBJLIJQ-MUUNZHRXSA-N 589.674 2.399 30 10 KEEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CC)c(CN3CCC(CO)CC3)cc2=O)nc1C 1870323383 ONFFEGAOPIBCEO-UHFFFAOYSA-N 504.609 2.198 30 10 KEEE CN1CCN(CC#CCOC2CCN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3c(Cl)cccc3Cl)CC2)CC1 1891578970 LBOVHXXMALZIFU-QHCPKHFHSA-N 557.544 2.405 30 10 KEEE CO[C@@H]1/C=C/C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(=N)O)C2=O 642882549 KUFRQPKVAWMTJO-PILLNFLISA-N 616.756 2.327 30 10 KEEE O=C(O)CN1CCN(CC(=O)O)C[C@H](Cc2ccc(NC(=S)NCCC(=O)N3Cc4ccccc4C#Cc4ccccc43)cc2)N(CC(=O)O)CC1 1848437210 CHUDZTUYYYWNPS-YTTGMZPUSA-N 726.856 2.394 30 10 KEEE C=CCN(CC=C)C(=O)NS(=O)(=O)c1ccc(CNC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)cc1 1858657259 LUFRKANUFKUJPL-QGZVFWFLSA-N 510.572 2.060 30 10 KEEE COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1 1862573409 BQQRVWHKGQSZNS-QHCPKHFHSA-N 510.543 2.401 30 10 KEEE CC(=O)NCc1nnc(SCC(=O)Nc2ccccc2F)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2330718918 PGRRNYQPWJORDQ-UHFFFAOYSA-N 529.510 2.346 30 10 KEEE CCCCCCCCCCCCOC[C@H](O)C[N@@+](C)(CCO)CCC[N@+](C)(CCO)CCC[N+](C)(CCO)CCO 256078351 DKQKOHGIVPXDAL-LRIXUHJYSA-N 594.943 2.374 30 10 KEEE COc1cc(OC)c(OC)cc1/C=N/n1c(SCC(N)=O)nnc1[C@@H]1CC(=O)N(Cc2ccccc2)C1 1874210324 QKVISTYVSDQANJ-WAOIHUCGSA-N 524.603 2.280 30 10 KEEE CN(C)S(=O)(=O)c1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1 2296154519 HFWICRKQNUQMMJ-QHCPKHFHSA-N 531.606 2.220 30 10 KEEE CN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)c2ccccc21 101067909 ICTCMRDUBYQBBG-MHZLTWQESA-N 532.578 2.241 30 10 KEEE COc1ccc(NC(=O)C[C@@H]2S/C(=N\N=C(C)c3ccc(S(=O)(=O)N4CCOCC4)cc3)NC2=O)cc1 254444293 FVCWIVJMKDPURZ-NRFANRHFSA-N 545.643 2.057 30 10 KEEE 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@@]1(C)O 504290478 KYTWXIARANQMCA-VTNGRTDLSA-N 748.952 2.047 30 10 KEEE CCCCCCCCCCCC(=O)Nc1ccc2c(c1)C(=O)O[C@@]21c2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)cc2Oc2cc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc21 616587791 SLIWIQKBDGZFQR-LMKWBRRUSA-N 853.915 2.471 30 10 KEEE C=CCN(CC=C)C(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(OC(=O)c2ccccc2)cc1 1865728552 HDYSVYMOJJPRIO-NRFANRHFSA-N 528.565 2.198 30 10 KEEE N#Cc1c(NC(=O)COc2cn(C[C@@H]3CCCO3)c(CN3CCC(O)CC3)cc2=O)sc2c1CCC2 1870324040 RMSTWSIDNFIJIT-IBGZPJMESA-N 512.632 2.423 30 10 KEEE Cc1nnc2ccc(N3CC(N(C)C(=O)[C@H]4SCC(=O)N(C(C)C)[C@H]4c4ccc(C#N)cc4)C3)nn12 1890975921 VFIWWPLRWJNFCA-ZEQRLZLVSA-N 504.620 2.045 30 10 KEEE CC(C)C1=CC(=O)[C@@](C)([C@@H]2[C@H](O)C[C@@]3(C)[C@@H]4CC=C5[C@H](CC[C@@H](O[C@@H]6OC[C@@H](O)[C@@H](O)[C@@H]6O[C@@H]6O[C@H](C)[C@H](O)[C@H](O)[C@H]6O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O1 2080137122 WPXIIGGPWPYUSJ-OBJFHJQDSA-N 762.934 2.315 30 10 KEEE C#CCOCCOCCOCCOCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C 2080392977 FTLDORQHAGSPKF-CKIYMEHHSA-N 672.845 2.317 30 10 KEEE COCCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(OC)c(OC)c1 2296193906 DSFWETPBEWHEPE-QFIPXVFZSA-N 518.588 2.412 30 10 KEEE CC(C)N1C[C@@H](c2nnc(SCC(=O)Nc3nccs3)n2N=Cc2ccc(O)c(O)c2)CC1=O 2329016283 PCXBSGSUQJXWFE-AWEZNQCLSA-N 501.594 2.483 30 10 KEEE CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3scnc3C)CS[C@@H]12)c1csc(N)n1 8584441 AFZFFLVORLEPPO-IDULWDDFSA-N 620.735 2.298 30 10 KEEE in-man COc1cc(NC(=S)/N=C(/Nc2nc(C)cc(C)n2)N2CCC(C(N)=O)CC2)cc(OC)c1OC 14161061 DMHNFPRZCKMSFM-UHFFFAOYSA-N 501.613 2.481 30 10 KEEE C=CCN(CC=C)c1nc(NC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)n([C@H]2CCS(=O)(=O)C2)n1 1870002079 BECVIFRUTMLOHR-BLGFXRMMSA-N 517.608 2.494 30 10 KEEE COCCNC(=S)NN=Cc1cc(C)n(-c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c1C 2059843583 MOJSUQGZRFOCDW-UHFFFAOYSA-N 548.735 2.160 30 10 KEEE CC(C)(C)OC(=O)NCC1(O)CCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CC1 2282854823 WJUPDUGZNAEOBF-UHFFFAOYSA-N 502.464 2.088 30 10 KEEE C/C(=N\Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)[nH]1)c1ccc2c(c1)OCO2 104439214 BASFGYJOPDSHBH-CVKSISIWSA-N 559.630 2.121 30 10 KEEE CN1C(=O)c2ccc(NC(=O)[C@H](Cc3ccc(F)cc3)N=C3NS(=O)(=O)c4ccccc43)cc2C1=O 1869928248 FSGYYHNVNPUALF-FQEVSTJZSA-N 506.515 2.340 30 10 KEEE COc1ccc(CCN2C[C@@H](C(=O)Nc3c(C#N)nnn3Cc3ccc([N+](=O)[O-])cc3)CC2=O)cc1OC 1870109132 KNLFQBVGQWIGCG-SFHVURJKSA-N 519.518 2.153 30 10 KEEE COc1ccc(S(=O)(=O)N2CC(NC(=O)OCc3ccccc3)C2)cc1B1OC(C)(C)C(C)(C)O1 2267467712 QBMJYSJNMXYDNZ-UHFFFAOYSA-N 502.398 2.294 30 10 KEEE CCO[C@@H]1C[C@H](NC(=O)OC(C)(C)C)[C@H]1NS(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282880520 KBKUOJWVYYZEMF-ZMSDIMECSA-N 502.464 2.396 30 10 KEEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1C(=O)O)c1ccc2c(c1)OCCO2 1862608238 JSBKCGJPRVZQIX-HSZRJFAPSA-N 508.527 2.457 30 10 KEEE CCOC(=O)CN(C)C(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1 1868784144 VTOQGJURDXOCCP-YADHBBJMSA-N 512.632 2.479 30 10 KEEE COc1cc([C@H]2c3c(nc(NCc4ccc5c(c4)OCCO5)[nH]c3=O)NC(=O)[C@H]2C#N)cc(OC)c1OC 72472445 HGCFXDICCKQDCK-MGPUTAFESA-N 519.514 2.403 30 10 KEEE CO[C@@H]1[C@@H](OC(C)=O)CC(=O)O[C@@H](C)C[C@H]2O[C@H]2C=CC(=O)[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](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O 1848438303 FQVHOULQCKDUCY-JSRIPAMJSA-N 841.989 2.433 30 10 KEEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1 1862699086 KESZAPTWXDHQRB-RUZDIDTESA-N 526.586 2.376 30 10 KEEE Nc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(O)c([N+](=O)[O-])c2)c1 1863926712 PHFZQGWRCZGYOO-JOCHJYFZSA-N 538.538 2.351 30 10 KEEE C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C)C(=O)N[C@H](CCSC)C(=O)O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 2297639590 ROTCNZAVWSFMFU-BBWNITFCSA-N 603.782 2.484 30 10 KEEE CC1=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H]2O[C@@H](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 936069897 NCODPHFFVLKXKM-QDYJLFSJSA-N 653.725 2.391 30 10 KEEE in-vitro C=CCn1cc(OCC(=O)Nc2cc(OC)ccc2OC)c(=O)cc1CN1CCN(c2ncccn2)CC1 1870736661 LTMYGPAHBAUDSS-UHFFFAOYSA-N 520.590 2.181 30 10 KEEE COc1cc(OC)c(OC)cc1/C=N/n1c(CNC(C)=O)nnc1SCC(=O)Nc1nccs1 1874433286 JCSLRALSWNQLRY-NUGSKGIGSA-N 505.582 2.010 30 10 KEEE CC(C)(C)OC(=O)N1CCCO[C@@H](CNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282852236 MNEPDOBWBZSNHL-INIZCTEOSA-N 502.464 2.352 30 10 KEEE C=CCN1CCN(C(=O)[C@@H]2[C@H](c3cc(OC)c(OC)c(OC)c3)c3cc4c(cc3[C@@H](O)[C@H]2CO)OCO4)CC1 2297643266 RAWZZAJJGZCBRE-ULBKPHCJSA-N 540.613 2.175 30 10 KEEE CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H](CS(=O)(=O)c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 208080542 HAQUTYPQRWQXBU-AZUAARDMSA-N 566.530 2.337 30 10 KEEE CCc1nnc(CN2CCN(C(=O)CSc3nnc(N/N=C/c4c(C)nn(-c5ccccc5)c4N(C)C)[nH]3)CC2)o1 253565443 HSZGWKNDTZBPIO-JFLMPSFJSA-N 578.707 2.193 30 10 KEEE C=CCCCCCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCCCC=C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O 255975140 GUIXTMWWAGIILB-SWVHFBMSSA-N 813.054 2.024 30 10 KEEE CC(=O)Nc1ccc(C)c(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N3CCN(CCO)CC3)C2=O)c1 526695905 FXXHHBPXCAAVII-UHFFFAOYSA-N 534.642 2.324 30 10 KEEE COCCOC(=O)c1ccc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N3CCN(C)CC3)C2=O)cc1 526697327 ZGFOKTSWHOMMJW-UHFFFAOYSA-N 535.626 2.498 30 10 KEEE CC(C)c1nnc(CN2CCN(C(=O)CSc3nnc(NN=Cc4c(O)ccc5ccccc45)n3N)CC2)o1 1084501970 IGUAFRKCZYMRFJ-UHFFFAOYSA-N 550.649 2.240 30 10 KEEE C=CCOC(=O)c1sc(NC(=O)COc2cn(C[C@@H](C)O)c(CN3CCCCC3)cc2=O)nc1C 1870323100 HKYCOMZWTIHYQE-MRXNPFEDSA-N 504.609 2.340 30 10 KEEE COCCN(CCOC)Cc1cc(=O)c(OCC(=O)Nc2sc3c(c2C#N)CCC3)cn1CCOC 1870323668 BTCLANQOLMZZGW-UHFFFAOYSA-N 518.636 2.029 30 10 KEEE COc1cc(Br)cc(/C=N/Nc2cnn([C@@H]3CCS(=O)(=O)C3)c(=O)c2Br)c1O 1873526867 ARDBNSAXELYAGM-WZZUDYRYSA-N 536.202 2.288 30 10 KEEE CN1CCN(CC#CCOC2CCN(C(=O)[C@H]3CCCN3S(=O)(=O)c3c(Cl)cccc3Cl)CC2)CC1 1891578969 LBOVHXXMALZIFU-HSZRJFAPSA-N 557.544 2.405 30 10 KEEE CC1(C)OB(c2cscc2S(=O)(=O)NC[C@H]2CN(C(=O)OCc3ccccc3)CCO2)OC1(C)C 2267471387 SFCGVDDHEWCOPO-SFHVURJKSA-N 522.454 2.363 30 10 KEEE CN(C)S(=O)(=O)c1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(Br)c2)cc1 2297740593 CIDRLYIACYWTFP-QFIPXVFZSA-N 578.485 2.453 30 10 KEEE COc1ccc(OC[C@@H](O)Cn2c(N/N=C/c3ccc(Br)cc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 107110953 RYJNCBPFLYQBNN-HDDDNDSPSA-N 543.378 2.080 30 10 KEEE CCc1ccc(OC[C@H](O)Cn2c(NN=Cc3cccc([N+](=O)[O-])c3)nc3c2c(=O)nc(O)n3C)cc1 253531535 IORJMMLNPXDWSB-GOSISDBHSA-N 507.507 2.192 30 10 KEEE CCOc1cc(C=NNc2nc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n[nH]2)ccc1O 1084059268 WRZAQSYBIMRNFC-UHFFFAOYSA-N 575.673 2.497 30 10 KEEE CC(C)(C)OC(=O)N1C[C@H](F)C[C@@H](NS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C1 2282493628 UTIVYDRWISNNJD-ZIAGYGMSSA-N 505.443 2.209 30 10 KEEE C=CCOC[C@H](O)Cn1c(N/N=C/C(Br)=C/c2ccccc2)nc2c1c(O)nc(=O)n2C 606630491 RACMTZRGALQTSD-FCURPXQJSA-N 503.357 2.233 30 10 KEEE Cc1nnc2ccc(N3CCCN(C(=O)[C@H]4SCC(=O)N(C(C)C)[C@H]4c4ccc(C#N)cc4)CC3)nn12 1890906619 MTUOEUNUTZYGGE-DQEYMECFSA-N 518.647 2.437 30 10 KEEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)[C@H]1c1ccc(C#N)cc1 1892337698 SZJRKPARWQANIJ-RPWUZVMVSA-N 512.657 2.485 30 10 KEEE COC[C@@H]1OC(=O)/C(=C\N(C)CCCN(C)C)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@@]4(C)[C@@H]3CC[C@H]4O)[C@@]21C 2037782033 YDFKITVDFUHUQY-AKXGIDDFSA-N 546.661 2.136 30 10 KEEE CC1(C)OB(c2cccc(S(=O)(=O)N[C@H]3COCCN(C(=O)OCc4ccccc4)C3)c2)OC1(C)C 2282856892 ZXEDRXCHOFFWHJ-OAQYLSRUSA-N 516.425 2.302 30 10 KEEE CC(C)(C)OC(=O)NCCc1nnc(NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)o1 2282859909 RXWZVNCDKKYNRA-UHFFFAOYSA-N 500.408 2.298 30 10 KEEE CN(C)S(=O)(=O)c1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2)cc1 2296110778 YJZWAODQYUIZFI-QHCPKHFHSA-N 513.616 2.081 30 10 KEEE COc1ccc(Br)cc1C=NNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H](O)COc1ccccc1 2327753969 AIEYAYSIBPSEHF-KRWDZBQOSA-N 557.405 2.091 30 10 KEEE CCCNC(=O)CSc1nnc([C@H]2CCCO2)n1N=Cc1ccc(OCCN2CCOCC2)c(OC)c1 2330939135 KCMILRZOXFNKEM-OAQYLSRUSA-N 532.667 2.350 30 10 KEEE CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2c1CCN(C(=O)OC)C2 60319444 VCSCJKOUKOTVMQ-UHFFFAOYSA-N 558.642 2.303 30 10 KEEE 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)N1CCC[C@@H]1C(=O)O 1565537249 OZYIJRBLAGRFLQ-LTYVAXMZSA-N 559.656 2.188 30 10 KEEE C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=NOCC(=O)NCc5ccncc5)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO 2297640020 FRVGSEGYMCIAHB-QPKSTCLXSA-N 525.646 2.297 30 10 KEEE C=CCn1c(=C2C(=O)N(c3cccc(S(=O)(=O)O)c3)N=C2C)sc(=C2Sc3ccccc3N2C)c1=O 2297707805 NIRRZPRFTIEDOV-UHFFFAOYSA-N 540.648 2.224 30 10 KEEE COc1cc([C@H](C)OC(=O)ON2C(=O)CCC2=O)c([N+](=O)[O-])cc1OCCCC(=O)NCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21 2333120643 WXAMRLAFOFNACR-HUSRTAMESA-N 840.906 2.049 30 10 KEEE N#Cc1ccc(S(=O)(=O)N2CCCCCCNC(=O)[C@@H]3C[C@@H](C(=O)N4CCN(c5ccccn5)CC4)C[C@@H]32)cc1 257196586 YMRGDDQEPHVJOH-ARMFNRFLSA-N 564.712 2.378 30 10 KEEE COc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2C[C@H](C)O)ccc1OCCN1CCOCC1 1863967502 OMXQMCZWJSFUHC-BXKMTCNYSA-N 541.557 2.274 30 10 KEEE C=CCN=c1nc(Nc2ccc(S(N)(=O)=O)cc2)[nH]c(N2CCN(c3cccc(Cl)c3)CC2)n1 1871507826 ZRTBWLZDRNEKQB-UHFFFAOYSA-N 501.016 2.262 30 10 KEEE C#CCn1c(=NC(=O)c2ccc(S(=O)(=O)N(C)CCCC)cc2)sc2cc(S(N)(=O)=O)ccc21 254739986 HKHIYAUFYVDQTA-UHFFFAOYSA-N 520.658 2.145 30 10 KEEE CCCC[C@H](NC(=O)c1ccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1)C(=O)Nc1ccc(C#N)cc1 1866656194 SEZWLEPYHORNBS-VXKWHMMOSA-N 517.629 2.446 30 10 KEEE CO[C@@H]1C[C@H](CNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)N(C(=O)OC(C)(C)C)C1 2282855031 YSECKPFGQIXTJS-HZPDHXFCSA-N 502.464 2.350 30 10 KEEE CC1(C)OB(c2ccccc2S(=O)(=O)N[C@H]2CCOC[C@H]2NC(=O)OCc2ccccc2)OC1(C)C 2282865422 UAYOXXYSFRCFTO-LEWJYISDSA-N 516.425 2.348 30 10 KEEE COc1cc(Br)cc(C=NNc2cnn([C@@H]3CCS(=O)(=O)C3)c(=O)c2Cl)c1OC 2322617108 YBFIEWSFEHMPNW-GFCCVEGCSA-N 505.778 2.482 30 10 KEEE CC1(C)OB(c2csc3c2CN(S(=O)(=O)CCCN2C(=O)c4ccccc4C2=O)CC3)OC1(C)C 2336444546 KASMLUNZNFPSAN-UHFFFAOYSA-N 516.450 2.422 30 10 KEEE CCOC(=O)[C@H]1C(=O)N[C@@H](c2ccc3c(c2)OCO3)[C@](C#N)(C(=O)OCC)[C@H]1c1ccc2c(c1)OCO2 39376888 AFNHEZIHTUCZNC-FYBXHKAZSA-N 508.483 2.351 30 10 KEEE CCCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21 101068001 UAUQOEJKDRSVLX-MUUNZHRXSA-N 554.669 2.378 30 10 KEEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CCCN1c1ncc(B2OC(C)(C)C(C)(C)O2)cn1 215686214 VXZDTJDIFZUADV-MOPGFXCFSA-N 503.453 2.410 30 10 KEEE Cc1nnc(CN2CCCN(C(=O)CSc3nnc(N/N=C/c4c(C)nn(-c5ccccc5)c4N4CCOCC4)[nH]3)CC2)o1 253562056 CUHHRYNBBODCDJ-STBIYBPSSA-N 620.744 2.099 30 10 KEEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCCNC=O)=C(N)Oc2c1c(CC)nn2-c1ccccn1 1864327526 VSZJQAHUZKBIEH-JOCHJYFZSA-N 502.575 2.341 30 10 KEEE CC[C@](C)(NC(=O)c1ccc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1cccc(C#N)c1 1866909507 QZCNTXYCWBNBQV-IGKIAQTJSA-N 523.659 2.405 30 10 KEEE Cc1csc(CNS(=O)(=O)CCCN2C(=O)c3ccccc3C2=O)c1B1OC(C)(C)C(C)(C)O1 2039319505 UHPNEFIWWMDRCW-UHFFFAOYSA-N 504.439 2.461 30 10 KEEE CCN1C(=O)[C@]2(C(C(=O)c3cccc(S(=O)(=O)N(C)C)c3)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21 101075639 KFFRNXDUSBYNBJ-XRHLQHRESA-N 539.610 2.215 30 10 KEEE CCN1CCN(CC#CCOC2CCN(C(=O)[C@@H]3OCC(=O)N(C(C)C)[C@@H]3c3ccc(OC)cc3)CC2)CC1 1890543478 GMSJFSDWHNFKGH-FQLXRVMXSA-N 540.705 2.021 30 10 KEEE C[C@H](C1CN(C(=O)OC(C)(C)C)C1)N(C)S(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2282842474 YTWJJCUTDRXNEG-CQSZACIVSA-N 501.480 2.459 30 10 KEEE CN(C[C@H](O)CNC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2282843792 SIBZAELXSUEVNT-OAHLLOKOSA-N 504.842 2.145 30 10 KEEE COc1cc(C=Nn2c(CNC(C)=O)nnc2SCC(=O)NCc2ccco2)cc(Br)c1O 2330748465 RWZONIHFSVWGOI-UHFFFAOYSA-N 537.396 2.275 30 10 KEEE CCCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21 101068283 PGLUSBXKWDFUKJ-PMERELPUSA-N 596.706 2.148 30 10 KEEE O=C(Nc1nc(O/N=C/c2ccccc2)nc(N2CCOCC2)n1)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl 105413020 AVVJGGDLFAEOBV-YDZHTSKRSA-N 562.952 2.193 30 10 KEEE COc1ccc(CCN(CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]2O)cc1OC 248269055 PMBMAYXZKGXGNE-VDGNDBIGSA-N 616.708 2.355 30 10 KEEE CCCCCCCCCCCCOC[C@H](O)C[N@+](C)(CCO)CCC[N@+](C)(CCO)CCC[N+](C)(CCO)CCO 256078352 DKQKOHGIVPXDAL-POYCELQWSA-N 594.943 2.374 30 10 KEEE C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1CNS(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2282833850 LJVPBIXFHLWATJ-HUUCEWRRSA-N 501.480 2.365 30 10 KEEE COc1ccc([C@H]2C(=C(O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 2297741172 XMXUTXNRVNCZSR-DEOSSOPVSA-N 543.642 2.090 30 10 KEEE COc1cc(C=Nn2c(Cc3cccs3)nnc2SCC(N)=O)ccc1OCCN1CCOCC1 2330366555 MUOJSDQDQSXSIO-UHFFFAOYSA-N 516.649 2.110 30 10 KEEE CCCn1c(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 100996147 CZCADNOIYGRQAQ-FBXRYMRHSA-N 550.728 2.440 30 10 KEEE 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\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O 575231795 RXZBMPWDPOLZGW-DBALEHQTSA-N 837.058 2.210 30 10 KEEE in-vitro COc1ccc(N2C(=O)c3ccc(C(=O)N[C@H](CO)C(=O)Nc4ccc(C#N)cc4)cc3C2=O)cc1OC 1866579423 MMJBCAJDFIZGSR-OAQYLSRUSA-N 514.494 2.105 30 10 KEEE CCOc1ccc(-c2ccc(=O)n([C@@H](C)C(=O)N3CCC(OCC#CCN4CCN(C)CC4)CC3)n2)cc1 1890639615 MIVIOKHPPHHYNH-QHCPKHFHSA-N 521.662 2.128 30 10 KEEE CO[C@@H]1C[C@@H](CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)N(C(=O)OC(C)(C)C)C1 2282333711 RTLPFZINQBAHJQ-LSDHHAIUSA-N 502.464 2.350 30 10 KEEE O=C(O)CN1CCN(CC(=O)O)C[C@@H](Cc2ccc(NC(=S)NCCC(=O)N3Cc4ccccc4C#Cc4ccccc43)cc2)N(CC(=O)O)CC1 1848437209 CHUDZTUYYYWNPS-JGCGQSQUSA-N 726.856 2.394 30 10 KEEE C=CCNC(=O)C1=C(N)Oc2c(c(CC)nn2CC)[C@@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1864283741 CTSULXQDFQCNRO-QFIPXVFZSA-N 511.623 2.182 30 10 KEEE CCN(CC)CCNC(=O)c1ccc(-n2nnc(C#N)c2NC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)cc1 1870149158 HRBBGRPAZUQRTN-QFIPXVFZSA-N 528.617 2.198 30 10 KEEE CN1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3nnc(N/N=C/c4ccc(F)cc4)[nH]3)cc2)CC1 104437449 PXMWYBUOCNIMKQ-ZVHZXABRSA-N 532.627 2.057 30 10 KEEE Cc1cc(C)c(C#N)c(SC2=C(N3CCN(C)CC3)C(=O)N(c3ccc(CN4CCN(C)CC4)cc3)C2=O)n1 526696760 NDDXMQMGMWIHCB-UHFFFAOYSA-N 545.713 2.442 30 10 KEEE CC1=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](CO)C=C(C)C(=O)c2c(O)c(C)cc3c2C(=O)C=C(NC1=O)C3=O 936069947 DWSNNJANRGBGNU-QSYMLUBPSA-N 639.742 2.321 30 10 KEEE in-vitro Nc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccccc2C(=O)O)c1 1862559324 LZDIXWHRKZCNKZ-JOCHJYFZSA-N 521.551 2.435 30 10 KEEE CCCCCCCCCCn1cc(OCC(=O)N2CCOCC2)c(=O)cc1CN1CCN(CCO)CC1 1870584253 UYIBVVOTJJZUGM-UHFFFAOYSA-N 520.715 2.337 30 10 KEEE CC1(C)CC(=O)C(=C(CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@H]3NC(=O)N[C@@H]32)NCCCN=[N+]=N)C(=O)C1 2037521539 PWOPLJIBNQHJCL-XWJWOQKWSA-O 696.892 2.027 30 10 KEEE CC1(C)OB(c2ccsc2S(=O)(=O)NC[C@H]2CN(C(=O)OCc3ccccc3)CCO2)OC1(C)C 2267369741 ATBIZEIPSAWBTM-SFHVURJKSA-N 522.454 2.363 30 10 KEEE CC(C)(C)OC(=O)N[C@@H]1C[C@]2(NS(=O)(=O)c3sccc3B3OC(C)(C)C(C)(C)O3)CO[C@H]1C2 2359273608 KFUFDYZVUYQZBV-LRAJWGHMSA-N 500.448 2.150 30 10 KEEE C=CCn1c(S[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2NC(C)=O)nnc1-c1ccc(C)cc1 504632166 IRSUOKQJASGJOR-JAWPICGBSA-N 560.629 2.188 30 10 KEEE biogenic C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(c3ncccn3)CC2)=C(N)Oc2c1c(CC)nn2C 1865224614 HYKGPMCOWPDFOE-NRFANRHFSA-N 501.591 2.381 30 10 KEEE CCN1CCN(CC#CCOC2CCN(C(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)s4)C3)CC2)CC1 1890852432 NLOVSEKYCAORSX-OAQYLSRUSA-N 557.182 2.451 30 10 KEEE Cc1nc2ncccc2c(=O)n1C1CN(C(=O)[C@H]2SCC(=O)N(C(C)C)[C@H]2c2ccc(C#N)cc2)C1 1891467244 FTEOZAVFKYFBAQ-GOTSBHOMSA-N 502.600 2.449 30 10 KEEE CC(C)(C)OC(=O)NCC[C@@H]1CN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CCO1 2282853049 XXKNQJMLCDVSCQ-OAHLLOKOSA-N 502.464 2.352 30 10 KEEE CC(C)(C)OC(=O)N1CCCO[C@@H](CNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282869417 CKCUNUWWRASTJD-HNNXBMFYSA-N 502.464 2.352 30 10 KEEE CC(=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)n[nH]1)c1ccc([N+](=O)[O-])cc1 1084120567 ZQSBJTPLZVOWEE-UHFFFAOYSA-N 573.661 2.216 30 10 KEEE CO[C@@H]1C[C@@H](C)CC2=C(N)C(=O)C=C(NC(=O)C(C)=CC=C[C@@H](OC)[C@H](OC(=N)O)C(C)=C[C@@H](C)[C@@H]1O)C2=O 1085216839 XYFFWTYOFPSZRM-MVWSTKIFSA-N 545.633 2.135 30 10 KEEE CC[C@@](C)(NC(=O)c1ccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1)C(=O)Nc1ccc(C#N)cc1 1866656616 WNSLFLHTOMBYPK-NZQKXSOJSA-N 503.602 2.056 30 10 KEEE CCOC(=O)c1ccc(N2C[C@@H](C(=O)Nc3c(C#N)nnn3-c3cccc(NC(C)=O)c3)CC2=O)cc1 1870150690 HEEZBPMRZDZMKQ-KRWDZBQOSA-N 501.503 2.266 30 10 KEEE COc1cc(/C=N/n2c(Cc3cccs3)nnc2SCC(N)=O)ccc1OCCN1CCOCC1 1874412710 MUOJSDQDQSXSIO-MFKUBSTISA-N 516.649 2.110 30 10 KEEE Cn1nc(C(=O)N=[S@@](C)(=O)C2CN(C(=O)OC(C)(C)C)C2)c(B2OC(C)(C)C(C)(C)O2)c1Cl 2282550046 TUXUMCKXICURHA-XIFFEERXSA-N 502.830 2.230 30 10 KEEE CC(C)(C)OC(=O)N1CCO[C@@H](CCNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282852925 WGHHRAYKBHCASD-HNNXBMFYSA-N 502.464 2.352 30 10 KEEE CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]1CCCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 208085044 GRASKTJDKGBBRA-RTBURBONSA-N 503.453 2.410 30 10 KEEE CCN(CC)C(=O)CSc1nnc(CCOC)n1/N=C/c1ccc(OCCN2CCOCC2)c(OC)c1 1874469613 OJCIJSFKNDJBPP-NLRVBDNBSA-N 534.683 2.029 30 10 KEEE CC1(C)OB(c2ccc(CNS(=O)(=O)CCCN3C(=O)c4ccccc4C3=O)c(F)c2)OC1(C)C 2269714506 GGAFMJIBLMIMFE-UHFFFAOYSA-N 502.373 2.231 30 10 KEEE COc1cc(Br)cc(C=Nn2c(CNC(C)=O)nnc2SCC(=O)NCc2ccco2)c1O 2330749942 LNGBXGFVCBTMPX-UHFFFAOYSA-N 537.396 2.275 30 10 KEEE CCN(CC)c1c(C=NNc2nc(Sc3nc4c(=O)n(C)c(=O)n(C)c4[nH]3)n[nH]2)c(C)nn1-c1ccccc1 1084530703 FLYOHJALJBJWTJ-UHFFFAOYSA-N 548.637 2.016 30 10 KEEE C=C(C)[C@@H]1CC[C@@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 1848436787 WOOPUJXMROOOPP-MVNMXIQASA-N 897.109 2.229 30 10 KEEE C=CCNC(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 1861748755 YPBNBRGGDXMBCV-OAQYLSRUSA-N 509.987 2.143 30 10 KEEE CCCCCCCCCCCCCC(=O)N[C@H](CCCCN)C(=O)N[C@H](C)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](C)C(N)=O 1531862212 GGEXWRGHXPPRBY-FICKONGGSA-N 625.900 2.410 30 10 KEEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)=C(N)Oc2c1c(C)nn2CC 1864318573 AFJNAJSUKOSHAI-QHCPKHFHSA-N 537.642 2.477 30 10 KEEE Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)[C@H](CO)NC(=O)C3CCN([C@H](C#N)c4cccs4)CC3)cc2)n1 1866866192 FRBPVFCUIQBGQZ-FCHUYYIVSA-N 583.696 2.040 30 10 KEEE C=CCn1cc(OCC(=O)Nc2nc(-c3ccccc3)cs2)c(=O)cc1CN1CCN(CCO)CC1 1870332746 MBMFYHMEBDMESN-UHFFFAOYSA-N 509.632 2.285 30 10 KEEE COC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874278504 UNSAZPPTXFBCAE-LOLZCCBGSA-N 518.552 2.219 30 10 KEEE CCCNC(=O)CSc1nnc(C2CC2)n1/N=C/c1ccc(OCCN2CCOCC2)c(OC)c1 1874518885 OTPFQXCHPPTBNV-WGOQTCKBSA-N 502.641 2.376 30 10 KEEE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NC(=O)c2c[nH]nc2B2OC(C)(C)C(C)(C)O2)C1 2259431332 QYQKHOWCQWPQSL-UHFFFAOYSA-N 535.451 2.295 30 10 KEEE Cn1cc(B2OC(C)(C)C(C)(C)O2)c(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)CC2)n1 2267469648 YRXAZRZRTYHZNS-UHFFFAOYSA-N 571.506 2.113 30 10 KEEE COC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC)c(OC)c2)c1C 2296936111 ZUNKCYURBAHHON-HSZRJFAPSA-N 527.574 2.189 30 10 KEEE CCOC(=O)C1CCN(c2c(/C=C3/SC(=S)N([C@H]4CCS(=O)(=O)C4)C3=O)c(C)c(C#N)c(=O)n2CC)CC1 100993952 ZAKSMMAPMQBZIC-RONKMWSCSA-N 578.738 2.216 30 10 KEEE COc1ccc(C=NNc2nc3c(c(=O)n(C)c(=O)n3C)n2CCCc2ccccc2)c(C(=O)O)c1OC 254499665 ZRNFULZJRMKXGF-UHFFFAOYSA-N 520.546 2.228 30 10 KEEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 1862698079 ZOXYXCYBIQNSGU-QHCPKHFHSA-N 525.514 2.285 30 10 KEEE CC(C)N1C(=O)CS[C@H](C(=O)N2CC[C@@H](COc3ccc4nncn4n3)C2)[C@H]1c1ccc(C#N)cc1 1891064268 AYQUJAQYKQSBEG-QFWMQHCXSA-N 505.604 2.317 30 10 KEEE CC(C)/C=C/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 100305940 WIFRXHSYMJBOJD-WRSGMFNISA-N 506.555 2.310 30 10 KEEE in-vitro COC(=O)c1[nH]c(C)c(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c1C 103228328 WDUDWKVBKQFLKE-KXNAUXDSSA-N 557.600 2.198 30 10 KEEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(CCO)CC2)=C(N)Oc2c1c(-c1ccccc1)nn2C 1865222064 BONGIMZSXAAACH-HSZRJFAPSA-N 515.614 2.483 30 10 KEEE COC(=O)CSc1nnc(C(F)(F)F)n1/N=C/c1ccc(OCCN2CCOCC2)c(OC)c1 1874461952 JPKKNPUSGMNIPI-WYMPLXKRSA-N 503.503 2.164 30 10 KEEE CN(CCN(C)S(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1)C(=O)OCc1ccccc1 2255932455 BRECVNSHBGHZCE-UHFFFAOYSA-N 509.459 2.473 30 10 KEEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCC(=O)Nc3cccc(C(=O)O)c3)C(=O)[C@@]12C 2297591299 KHXKAHFXUJISBP-MHZLTWQESA-N 520.494 2.495 30 10 KEEE O=C(CSc1nnc(N/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[nH]1)NCc1ccc2c(c1)OCO2 253579469 ZREXGOZTDQTCOW-ODCIPOBUSA-N 500.453 2.204 30 10 KEEE COc1ccc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N3CCN(CCO)CC3)C2=O)c(OC)c1 526694082 DTLDEUFHRBXGGF-UHFFFAOYSA-N 523.615 2.074 30 10 KEEE COC(=O)[C@@H]1CCCN1C(=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 1565537111 KGCYEHKRMXHVDC-HERWKTKPSA-N 571.667 2.485 30 10 KEEE COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2CCO)ccc1OCCN1CCOCC1 1862425052 OKQKQJSRQHWKQD-HSZRJFAPSA-N 518.513 2.255 30 10 KEEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCN(C)C)c(CN3CCCC3)cc2=O)nc1C 1870323585 YEUWDLDIZRIGQA-UHFFFAOYSA-N 503.625 2.131 30 10 KEEE N#Cc1ccc(COc2cn(CCN3C(=O)CSC3=O)c(CN3CCC4(CC3)OCCO4)cc2=O)cc1 1870350661 PUGXCQAMJJSGOI-UHFFFAOYSA-N 524.599 2.333 30 10 KEEE Cc1nc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)CC2)c(B2OC(C)(C)C(C)(C)O2)n1C 2282844722 HUFCJBLDNYJANZ-UHFFFAOYSA-N 585.533 2.421 30 10 KEEE CCCn1c(N2CCN(CC)CC2)c(C=C2SC(=S)N(CCC(=O)O)C2=O)c(C)c(C#N)c1=O 2314461598 LTNJBHXFBMPVGH-UHFFFAOYSA-N 503.650 2.256 30 10 KEEE COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCNC(C)=O)cc(OC)c1OC 1862612324 HFRUVNRBSMIXQY-JOCHJYFZSA-N 512.515 2.198 30 10 KEEE C=CCN(CC=C)c1nc(NC(=O)[C@@H]2CC(=O)N([C@@H](C)c3ccccc3)C2)n([C@H]2CCS(=O)(=O)C2)n1 1870004993 SKICHJDDVICQCN-TYPHKJRUSA-N 512.636 2.364 30 10 KEEE C=CCN=c1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)[nH]c(=Nc2cccc(NC(C)=O)c2)[nH]1 1871532540 SIFKCYBHJHFKIT-UHFFFAOYSA-N 502.579 2.066 30 10 KEEE CC(C)(C)OC(=O)NC[C@@H]1C[C@@H](NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CCO1 2282349519 ZRZWNSMPLOHMKP-GJZGRUSLSA-N 502.464 2.398 30 10 KEEE CC(C)(C)OC(=O)N1CC[C@H](O)[C@H](NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2282827980 HBXUUHBDEJPQNJ-KGLIPLIRSA-N 522.882 2.349 30 10 KEEE C[C@H](NC(=O)[C@H](CS(C)(=O)=O)NC(=O)OC(C)(C)C)c1cscc1B1OC(C)(C)C(C)(C)O1 2360583569 GZYSHXSCWMXWAQ-BBRMVZONSA-N 502.464 2.162 30 10 KEEE COc1ccc(OC)c(C=NNc2nc(SCCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n[nH]2)c1 1084146162 HFNXDNCHKMJAGK-UHFFFAOYSA-N 505.582 2.036 30 10 KEEE COc1cc([C@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2CCCNC=O)ccc1OCCN1CCOCC1 1863981528 BBCLYGQYNAOCRW-VWLOTQADSA-N 559.566 2.399 30 10 KEEE CCCCCCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(OC)cc1OC 1865724597 RZLHYWYUXQTLTA-LJQANCHMSA-N 500.596 2.273 30 10 KEEE C=CCN(CC=C)c1nc(NC(=O)c2ccc3c(c2)C(=O)N([C@@H](C)CC)C3=O)n([C@@H]2CCS(=O)(=O)C2)n1 1870002136 CPRXAMMZRGHUJD-FUHWJXTLSA-N 526.619 2.463 30 10 KEEE COC[C@]1(NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CCN(C(=O)OC(C)(C)C)C1 2282862667 GPRKSQSJXFCTAG-NRFANRHFSA-N 502.464 2.352 30 10 KEEE CCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)=C(O)C(=O)N2CCOC)c2ccccc21 101068401 BBASEGCWNKSIOV-HHHXNRCGSA-N 539.610 2.217 30 10 KEEE CC(=O)Oc1ccc(C[C@H](NC(=O)c2cc(C)cc(S(N)(=O)=O)c2)C(=O)Nc2ccc(C#N)cc2)cc1 1867235702 VSFMDPSSLNTMJM-DEOSSOPVSA-N 520.567 2.419 30 10 KEEE CC(C)(C)OC(=O)N[C@@H]1C[C@@H](O)CN(S(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2282311645 KXXGCXCWXKCJQQ-CHWSQXEVSA-N 522.882 2.349 30 10 KEEE COC(=O)c1ccc(C=NNc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)NC(C)(C)C)cc3)n2N)cc1 1084616799 SHDBZLWJABJFKS-UHFFFAOYSA-N 560.662 2.032 30 10 KEEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](C(=O)O)[C@H](O)c1cccc([N+](=O)[O-])c1 1565536029 IANDTMRUEFTZQG-BOCMLYBOSA-N 670.712 2.324 30 10 KEEE COc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCNC=O)ccc1OCCN1CCOCC1 1863967009 DIVNUZLOPAHNCK-VWLOTQADSA-N 568.583 2.029 30 10 KEEE Cc1nnc2ccc(N3CCN(C(=O)[C@@H]4SCC(=O)N(C(C)C)[C@@H]4c4ccc(C#N)cc4)CC3)nn12 1890892835 CFFSXWNCDSTZDJ-DNQXCXABSA-N 504.620 2.047 30 10 KEEE CC(C)(C)OC(=O)N1CC[C@](O)(CCNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282333744 SCQWXSVYPSIILA-OAQYLSRUSA-N 502.464 2.088 30 10 KEEE CC1(C)[C@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C 616582799 LPLVUJXQOOQHMX-VNBLIUNUSA-N 822.942 2.246 30 10 KEEE Cc1nnc(CN2CCCN(C(=O)CSc3n[nH]c(NN=Cc4c(C)nn(-c5ccccc5)c4N(C)C)n3)CC2)o1 1083892742 IXPOTJFKHHLXQN-UHFFFAOYSA-N 578.707 2.329 30 10 KEEE Cc1ccc(OC[C@@H](O)Cn2c(NN=Cc3cc(Br)ccc3O)nc3c2c(O)nc(=O)n3C)cc1 2327754070 HEUXBITZTVMAOO-INIZCTEOSA-N 543.378 2.498 30 10 KEEE Cc1ccc(OC[C@H](O)Cn2c(N/N=C/c3cc(Br)ccc3O)nc3c2c(=O)[nH]c(=O)n3C)cc1 106747790 HEUXBITZTVMAOO-DTKBVBGUSA-N 543.378 2.086 30 10 KEEE C=CCN1C(=O)C(=c2sc3n(c2=O)[C@H](c2ccc(OC)c(OC)c2)C(C(=O)OC)=C(C)N=3)c2ccccc21 254908670 RVPWDRSNYKCPON-HSZRJFAPSA-N 531.590 2.328 30 10 KEEE C=C1[C@H](O)CC(=O)[C@H](C)C(C)=CC[C@H](O)[C@@]2(O)O[C@@H](CC[C@@H]2O)C[C@H]2CC[C@@H](O2)[C@H](CCCC)OC(=O)[C@H](C)[C@H](O)[C@@H]2O[C@H]12 936069616 NCSDSPZVIVCVMZ-WYPTUWGPSA-N 624.768 2.242 30 10 KEEE in-vitro N#Cc1c(NC(=O)CN2CCN(S(=O)(=O)c3ccc4nc(O)oc4c3)CC2)sc2c1CCCC2 1858632616 VJTQELAZIOFQMH-UHFFFAOYSA-N 501.590 2.290 30 10 KEEE C=CCNC(=O)C1=C(N)Oc2c(c(C)nn2-c2ccccn2)[C@@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1864286015 VQSLHKVTKJPQRV-VWLOTQADSA-N 546.628 2.292 30 10 KEEE CN1CCN(S(=O)(=O)c2cccc(C(=O)N[C@H](Cc3ccc(O)cc3)C(=O)Nc3ccc(C#N)cc3)c2)CC1 1866592499 FZRAXPWREYBCCM-AREMUKBSSA-N 547.637 2.180 30 10 KEEE N#Cc1cccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)cc2)c1 1866644392 MJLOANVGWNEZHR-DQEYMECFSA-N 551.646 2.499 30 10 KEEE C=CCn1cc(OCC(=O)Nc2ccc(C(=O)OC(C)C)cc2)c(=O)cc1CN1CCC(C(N)=O)CC1 1870390267 AUYUKQPREKAODF-UHFFFAOYSA-N 510.591 2.314 30 10 KEEE COC1(CNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)sc2C)CN(C(=O)OC(C)(C)C)C1 2282829534 GHGNEZOVIQBBCE-UHFFFAOYSA-N 502.464 2.270 30 10 KEEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)[C@H](CO)C1 2282831866 FRBCPPLDLZKASF-ZDUSSCGKSA-N 522.882 2.303 30 10 KEEE C=CCN1C(=O)N[C@H](c2ccccc2Cl)C2=C1CN(CC(=O)N1CCC[C@H](C(=O)OCC)C1)C2=O 34791881 OOAAZFIDUYCYQY-KSFYIVLOSA-N 500.983 2.490 30 10 KEEE COc1cc(/C=N/Nc2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)n[nH]2)c([N+](=O)[O-])cc1O 59040022 LBDMJBSFNQBVIE-ZVBGSRNCSA-N 501.481 2.375 30 10 KEEE CSCC[C@H](NC(=O)[C@H](C)NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3C(=O)C[C@]21C)C(=O)O 1565535735 CSXOSSFEQCYOIV-IUEJJBETSA-N 662.802 2.148 30 10 KEEE COc1cc([C@H](CC(=O)NCCS(N)(=O)=O)C2=C(O)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@@H](C)CC2=O)ccc1O 1615247089 QDJJUSKQJFXDSK-XLGKRILJSA-N 639.079 2.385 30 10 KEEE CCOC(=O)[C@@H]1CCCN(C(=O)NS(=O)(=O)c2ccc(CCNC(=O)c3cccc(C#N)c3)cc2)C1 1858987504 AGCNKRLUWFELFX-OAQYLSRUSA-N 512.588 2.204 30 10 KEEE COc1ccc(N2C(=O)c3ccc(C(=O)N[C@H](CO)C(=O)Nc4ccccc4C#N)cc3C2=O)cc1OC 1866577558 BNQQWAPMQXNYCO-OAQYLSRUSA-N 514.494 2.105 30 10 KEEE C[C@H](O)Cn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CN1C[C@H](C)O[C@@H](C)C1 1870324285 DMEIVHXCSNNUGP-ULQDDVLXSA-N 500.621 2.278 30 10 KEEE CO[C@H]1C[C@@H](C)CC2=C(NCCN(C)C)C(=O)C=C(NC(=O)C(C)=C/C=C\[C@@H](OC)[C@@H](OC(=N)O)/C(C)=C/[C@@H](C)[C@H]1O)C2=O 2065322060 KUFRQPKVAWMTJO-CQDJOYGGSA-N 616.756 2.327 30 10 KEEE C=CCN(CC=C)c1nc(NC(=O)c2ccc3c(c2)C(=O)N(CC(C)C)C3=O)n([C@H]2CCS(=O)(=O)C2)n1 1870002881 YDQFLKUNOHJBFR-SFHVURJKSA-N 526.619 2.320 30 10 KEEE COCCN1CC(=O)C(c2nc(C)cs2)=C1NC(=O)[C@H]1CC(=O)N(c2cc(Cl)ccc2OC)C1 1873710320 AEUFFSPBCNDIFI-AWEZNQCLSA-N 504.996 2.483 30 10 KEEE CC(C)(C)OC(=O)N[C@@H]1CC[S@@](=O)(=NS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C1 2282836928 ACVDCUPTSNIEAS-FZAOIFNZSA-N 521.492 2.037 30 10 KEEE Cc1cc(S(=O)(=O)N2C[C@@H](O)C[C@H]2CNC(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282840272 FPTDQWVWXFTUNQ-GJZGRUSLSA-N 502.464 2.004 30 10 KEEE C=CCn1nc(C)c(/C=N/Nc2nc(SCC(=O)N3CCN(Cc4nnc(C(C)C)o4)CC3)n[nH]2)c1C 59831479 MCALARAGNZQJDJ-WYMPLXKRSA-N 527.659 2.193 30 10 KEEE CC(C)(C)OC(=O)N[C@@H]1CC[S@@](=O)(=NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1 2282353400 HKHVVZHANOAKAT-FTDQSSOUSA-N 500.448 2.440 30 10 KEEE CCC(=O)O[C@@H]1C(C)(C)[C@@H]([C@H](O)C(=O)OC)[C@@]2(C)C(=O)[C@]1(O)[C@@H]1O[C@@]13[C@H]1CC(=O)O[C@H](c4ccoc4)[C@@]1(C)CC[C@H]32 1076499743 FZBGZDZLYSLJFE-HRVWXBSNSA-N 574.623 2.270 30 10 KEEE Cn1c(Cn2c3ccccc3c(=O)c3ccccc32)nn([C@H]2C/C(=N/NC(N)=S)[C@@H]3OC[C@H]2O3)c1=S 1565535070 UAIBFOYGYOEOSD-AMONJCEXSA-N 521.628 2.343 30 10 KEEE COc1ccc(CCNC(=O)Cc2nonc2OCC(=O)Nc2sc3c(c2C#N)CCC3)cc1OC 1872650144 ZIUAYUJNPJJLAS-UHFFFAOYSA-N 511.560 2.428 30 10 KEEE Cn1cc(B2OC(C)(C)C(C)(C)O2)c(S(=O)(=O)N2CCC[C@@H](CNC(=O)OCc3ccccc3)C2)n1 2282847111 UHXIMPIINASZSV-IBGZPJMESA-N 518.445 2.046 30 10 KEEE COc1ccc([C@@H]2C(=C(O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC 2297740300 RQSBNYNEDKNSRX-RUZDIDTESA-N 573.668 2.098 30 10 KEEE COC(=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 1565535758 DTUAOVYKPDCWLH-QWVQHAGZSA-N 612.720 2.191 30 10 KEEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(NCCC(=O)NCc3nc(C)no3)C[C@@H]1C)C2=O 1615243188 CYKAGNWWRPACFZ-BSNNYGBQSA-N 504.927 2.151 30 10 KEEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)/C(=C\Nc3ccc(S(N)(=O)=O)cc3)C(=O)C[C@H]1C)C2=O 1615244338 MKRRMRRQJZKKAQ-ZGFSHVKCSA-N 520.947 2.493 30 10 KEEE C=C(C)[C@H](O)[C@H](C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C=O)CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 1775964525 SUQSGKGLBKFVCN-CCHUMYKSSA-N 650.850 2.251 30 10 KEEE N#Cc1cccc(NC(=O)[C@@H](CO)NC(=O)c2cc(-c3ccc(Cl)cc3)n([C@H]3CCS(=O)(=O)C3)n2)c1 1866636556 VFGUGNGGMBJRDK-PZJWPPBQSA-N 527.990 2.164 30 10 KEEE N#Cc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)cc2)cc1 1866643199 DDJRXPHGTFDCJW-RPBOFIJWSA-N 551.646 2.499 30 10 KEEE CC[C@](C)(NC(=O)c1ccc(N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1ccccc1C#N 1866910021 VQJKONJCYNOONR-KCWPFWIISA-N 523.659 2.405 30 10 KEEE C=CCN(CC=C)C(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1 1868644005 VWADEVTYSCHNFH-RPWUZVMVSA-N 530.668 2.189 30 10 KEEE N#Cc1cccc(C(=O)Nc2nc(N3CCN(c4ccccc4F)CC3)nn2[C@H]2CCS(=O)(=O)C2)c1 1870079348 OJDCYZCOLLJIBH-IBGZPJMESA-N 509.567 2.227 30 10 KEEE CC(C)N1C(=O)c2ccc(C(=O)Nc3c(C#N)nnn3Cc3cc([N+](=O)[O-])cc4c3OCOC4)cc2C1=O 1870106647 DERUYYYLJPOPMR-UHFFFAOYSA-N 517.458 2.229 30 10 KEEE Cc1nc(I)c(NC(=O)C#CCNC(=O)OC(C)(C)C)c(I)n1 1985056839 LBUREWSINUMXMV-UHFFFAOYSA-N 542.115 2.461 30 10 KEEE CC(C)(C)OC(=O)NC[C@H]1C[C@@H](NS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CCO1 2282341884 ZAIFGRSZEGCRJL-JKSUJKDBSA-N 502.464 2.398 30 10 KEEE CCOc1cc(C=NNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OC(=O)c1ccco1 252611966 IOUMATYDSFNCIA-UHFFFAOYSA-N 523.550 2.202 30 10 KEEE CCCCCCCCN1C[C@@H](C(=O)N2CCC(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)CC2)CC1=O 1872925557 GJIMCEWIPYZVKJ-QHCPKHFHSA-N 534.723 2.440 30 10 KEEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCC(OCC#CCN3CCN(C)CC3)CC2)[C@H]1c1ccc(C#N)cc1 1890405922 PKADSZFVEBOOPP-IZLXSDGUSA-N 537.730 2.210 30 10 KEEE COc1ccc([C@@H]2[C@H](C(=O)N3CCC(OCC#CCN4CCN(C)CC4)CC3)SCC(=O)N2C2CC2)cc1 1890584927 ONIAHARTOCWRJA-VSGBNLITSA-N 540.730 2.101 30 10 KEEE C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=NOCC(=O)NCc5ccccn5)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO 2297639244 FXKBKGGAPRRXSX-QPKSTCLXSA-N 525.646 2.297 30 10 KEEE CCCCCCCCCC=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 2333093426 IRFYVBULXZMEDE-RCCMEOQMSA-N 947.832 2.362 30 10 KEEE CCOC(=O)c1sc(NC(=O)CSc2nnc(N/N=C/c3cnn(C(C)C)c3)n2N)c(C#N)c1C 20920717 OOVYCWPAACHFBM-HCGXMYGOSA-N 516.613 2.364 30 10 KEEE CCCCCCCCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(O)c(O)c1 1865722086 JRKCILHKKFXCJE-IBGZPJMESA-N 500.596 2.447 30 10 KEEE CN1CCN(S(=O)(=O)c2cccc(C(=O)N[C@@H](Cc3ccccc3)C(=O)Nc3ccc(C#N)cc3)c2)CC1 1866592170 UGVNBRBPYFKPNS-SANMLTNESA-N 531.638 2.474 30 10 KEEE COc1cc(C(=O)N[C@@H](CO)C(=O)N[C@@H](C#N)c2ccc(C)cc2)c(Br)c(OC)c1OC 1867463704 GLJSUVWUTSYOOD-HOTGVXAUSA-N 506.353 2.255 30 10 KEEE C=CCN(CC=C)C(=O)[C@H](CCSC)NC(=O)c1ccc(N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1 1868811448 QFMYHULUZFIWBC-RPWUZVMVSA-N 534.748 2.048 30 10 KEEE Cc1cc(S(=O)(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2O)sc1B1OC(C)(C)C(C)(C)O1 2282414581 VCWWCUXIVNAJTH-CABCVRRESA-N 502.464 2.004 30 10 KEEE Cc1nc(S(=O)(=O)NC2CCN(C(=O)OCc3ccccc3)CC2)c(B2OC(C)(C)C(C)(C)O2)n1C 2282510918 GMINMKOYOZSODM-UHFFFAOYSA-N 518.445 2.107 30 10 KEEE C#CCn1c(=NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)sc2cc(S(N)(=O)=O)ccc21 254400180 QCDZNIUVQDAWHD-IAGOWNOFSA-N 546.696 2.391 30 10 KEEE CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C/c3scnc3C)CS[C@@H]12)c1csc(N)n1 255962012 AFZFFLVORLEPPO-KHDHOBKASA-N 620.735 2.298 30 10 KEEE NC(=O)CSc1nnc(NC(=O)CSc2n[nH]c(NN=Cc3cc(Cl)cc(Cl)c3O)n2)s1 1084654771 UMNQGISTCFGTMI-UHFFFAOYSA-N 534.436 2.423 30 10 KEEE C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)Oc1c(OC)cc(C=O)cc1OC 1616047183 QHHMKADWPGQQNA-BSUDMPKVSA-N 510.539 2.378 30 10 KEEE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](OC(=O)C[N+](C)(C)C)CC[C@]34C=O)[C@]1(O)CC[C@H]2C1=CC(=O)OC1 1857513904 KFPMAYKBBLAZFX-YIGBRYMLSA-N 504.644 2.155 30 10 KEEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(CCO)CC2)=C(N)Oc2c1c(-c1ccc(OC)cc1)nn2C 1865227044 ZTZRHSMXBVHHBY-DEOSSOPVSA-N 545.640 2.492 30 10 KEEE C[C@@H]1CN(Cc2cc(=O)c(OCC(=O)Nc3sc4c(c3C#N)CCC4)cn2CCN(C)C)C[C@@H](C)O1 1870324640 TWELZMIDXXABIY-QZTJIDSGSA-N 513.664 2.458 30 10 KEEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2nc(C)c(C(C)=O)s2)cn1CCOCCO 1870586827 OUNSZULFFKLTGJ-UHFFFAOYSA-N 504.609 2.016 30 10 KEEE O=c1c(Br)c(N/N=C/c2cc(Br)ccc2O)cnn1[C@H]1CCS(=O)(=O)C1 1873526975 FUAUCVSIZPRGDN-OUYADRIKSA-N 506.176 2.280 30 10 KEEE CCN1CCN(CC#CCOC2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)CC1 1891382136 GGGHNZIPALHJQW-UHFFFAOYSA-N 518.558 2.424 30 10 KEEE Cc1ccc(S(=O)(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-])cc1 2069493615 JCOLNKOSWYDGGK-UHFFFAOYSA-N 637.749 2.160 30 10 KEEE CCOC(=O)[C@H]1CCCN(c2c(C=C3SC(=S)N(CC(=O)O)C3=O)c(C)c(C#N)c(=O)n2CC)C1 2314462098 PRXCNKHVBMHJMQ-AWEZNQCLSA-N 518.617 2.114 30 10 KEEE O=C([C@@H](CSCc1ccccc1)N=C1NS(=O)(=O)c2ccccc21)N1CCN(c2ncccn2)CC1 1869927907 HMXLGUHOXZVIBL-OAQYLSRUSA-N 522.656 2.166 30 10 KEEE CCOc1cc(/C=N/n2c(CCOC)nnc2SCC(=O)OC)ccc1OCC(=O)N(CC)CC 1874473150 ORFMVASCPCOAGG-ZVHZXABRSA-N 507.613 2.260 30 10 KEEE C[C@@H]1COc2c(F)c(F)cc3c(=O)c(C(=O)N4CCC(OCC#CCN5CCN(C)CC5)CC4)cn1c23 1891298680 PLRSVOOMBPBYKO-GOSISDBHSA-N 514.573 2.105 30 10 KEEE Cn1nc(B2OC(C)(C)C(C)(C)O2)c(C(=O)NC(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)n1 2267570751 DEMIFIBUBUQIIJ-UHFFFAOYSA-N 552.482 2.042 30 10 KEEE Cc1cc(S(=O)(=O)N2CCOC[C@H](NC(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282317845 WRQZQWONCKONBL-OAHLLOKOSA-N 502.464 2.270 30 10 KEEE Cc1cc(S(=O)(=O)N[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2O)sc1B1OC(C)(C)C(C)(C)O1 2282414582 VCWWCUXIVNAJTH-GJZGRUSLSA-N 502.464 2.004 30 10 KEEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC1CCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CC1 208085159 ZCEHWIGBENYLGU-IBGZPJMESA-N 503.453 2.410 30 10 KEEE CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]2O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C 521399605 LPLVUJXQOOQHMX-JPLGWJPKSA-N 822.942 2.246 30 10 KEEE CC1(C)[C@@H](O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)CC[C@]2(C)[C@@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 575167399 LPLVUJXQOOQHMX-QJDSVRBDSA-N 822.942 2.246 30 10 KEEE CCn1c(N2CCCCC2)c(C=C2SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314461789 NGIFDRJJNHUQEB-OAHLLOKOSA-N 506.675 2.427 30 10 KEEE C=CCn1c(CCc2ccc(I)cc2)nnc1Sc1nc2c(c(=O)n(C)c(=O)n2C)n1C 105157659 HSVPZGQQODECIU-UHFFFAOYSA-N 563.425 2.289 30 10 KEEE O=C(Nc1nc(O/N=C/c2ccc([N+](=O)[O-])cc2)nc(N2CCOCC2)n1)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl 105408598 OCIZDKYHWZYQPK-FSJBWODESA-N 607.949 2.101 30 10 KEEE C=C1CC[C@@H]2C(C)(C)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)CC[C@]2(C)[C@@H]1CC/C(C)=C/CO[C@@H]1OC[C@H](OC)[C@@H](O)[C@@H]1O 253594318 XWFBLUACUWHAEN-DKPCEVKBSA-N 584.747 2.056 30 10 KEEE biogenic CS(=O)(=O)O[C@@H]1[C@@H]2CC[C@@]3(Br)[C@@H]2[C@@H]2[C@@H](CC[C@]21Br)[C@H]3OS(C)(=O)=O 309741694 SBFNJEFDJHHPGJ-HXVKMORWSA-N 508.250 2.023 30 10 KEEE CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)(O)[C@@H]1[C@@H](O)C[C@]2(C)[C@H]3CC=C4[C@H](C[C@@H](O)C(=O)C4(C)C)[C@@]3(CO)C(=O)C[C@@]12C 1077997671 IHTCCHVMPGDDSL-KZZXGUMQSA-N 574.711 2.472 30 10 KEEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(c3ncccn3)CC2)=C(N)Oc2c1c(CC)nn2C 1865224615 HYKGPMCOWPDFOE-OAQYLSRUSA-N 501.591 2.381 30 10 KEEE Cc1nc(NC(=O)Cn2cnc3c(nnn3Cc3ccc(C#N)cc3)c2=O)sc1C(=O)OCC(C)C 1870104363 VBJIZMZKMRKWCU-UHFFFAOYSA-N 506.548 2.124 30 10 KEEE Cc1cc(C)n(-c2ccc(=O)n(CC3CN(C(=O)[C@H]4SCC(=O)N(C(C)C)[C@H]4c4ccc(C#N)cc4)C3)n2)n1 1890990031 UJHFHOVVAZLLHH-SVBPBHIXSA-N 545.669 2.470 30 10 KEEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1O 2282307276 ZNDLKXNRUNJMBA-LSDHHAIUSA-N 502.464 2.004 30 10 KEEE Cn1nc(C(=O)N=[S@@]2(=O)CC[C@H](NC(=O)OC(C)(C)C)C2)c(B2OC(C)(C)C(C)(C)O2)c1Cl 2282546624 MERIAVMJNMHKRE-OYWVCQQRSA-N 502.830 2.278 30 10 KEEE Cc1cc(S(=O)(=O)N[C@@H]2COC[C@@H]2CNC(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282838569 QLBSQTBSMLHDKB-LSDHHAIUSA-N 502.464 2.174 30 10 KEEE CCOC(=O)N1CCN(c2c(C=C3SC(=S)N(C[C@H]4CCCO4)C3=O)c(C)c(C#N)c(=O)n2C)CC1 2297464220 IBFFNDIIZAPXDY-MRXNPFEDSA-N 531.660 2.224 30 10 KEEE COc1ccc(NC(=S)N/N=C2\C(=O)N(C)c3ccc(S(=O)(=O)N4CCOCC4)cc32)cc1Cl 3037152 QUXLYVAUIGBPNJ-CLCOLTQESA-N 524.024 2.037 30 10 KEEE C=CCN1C(=O)[C@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21 101075864 ICJUKFYVIBZQNW-URAOTHONSA-N 593.658 2.152 30 10 KEEE Cc1cc(Cl)c2c(c1)[C@@]1(N[C@@H](CC(N)=O)[C@@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@@H]31)C(=O)N2 1565531921 HPGWYRZQQCQUGN-OVYRPRKUSA-N 524.002 2.261 30 10 KEEE 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)NCCCCC(=O)O 1565536719 CWHCNVXQPZJHLP-ASSIZBEQSA-N 561.672 2.484 30 10 KEEE CC(=O)N[C@@H]1[C@H](O/N=C2\C(=O)N(CCCOc3ccccc3C)c3ccccc32)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 1615581180 IXFLTWRXZCPLHB-SHFHOVRTSA-N 639.658 2.188 30 10 KEEE C=CCn1cc(OCC(=O)Nc2cccc(Br)c2)c(=O)cc1CN1CCN(C(C)=O)CC1 1870432643 MRIDUUOQFNXDQQ-UHFFFAOYSA-N 503.397 2.478 30 10 KEEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)[C@H]3CCCN3S(=O)(=O)c3cccc(F)c3)CC2)CC1 1890927818 CMJCJRYWHXDIRA-AREMUKBSSA-N 534.698 2.016 30 10 KEEE CN(C(=O)OCc1ccccc1)C1CN(S(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C1 2255931012 DSNPQNLUBDJWGK-UHFFFAOYSA-N 507.443 2.225 30 10 KEEE CC(C)(C)OC(=O)N[C@@H]1[C@@H]2CCO[C@@H]2[C@@H]1NS(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282345304 GJTJUTMVYNURDS-XZDPQHSOSA-N 500.448 2.006 30 10 KEEE CC(C)c1nnc(CN2CCN(C(=O)CSc3n[nH]c(NN=Cc4ccccc4[N+](=O)[O-])n3)CC2)o1 1084054217 FADVFIKRVTUETK-UHFFFAOYSA-N 514.572 2.102 30 10 KEEE COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1O 1862634281 MFDZEGNEMUNKNL-QFIPXVFZSA-N 512.515 2.049 30 10 KEEE C=CCOc1ccccc1[C@@H]1C(C(=O)NC23CC4CC(CC(C4)C2)C3)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865726981 CHKBKUQDHUOSGG-XFRBSFEASA-N 518.614 2.428 30 10 KEEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCN(Cc3nnnn3-c3ccccc3)CC2)[C@H]1c1ccc(C#N)cc1 1891978091 JGWMNGXIGYUSOV-FTJBHMTQSA-N 530.658 2.272 30 10 KEEE CC(C)(C)OC(=O)NC[C@H]1C[C@H](CNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CO1 2282862053 YBPRBVDNYCMOBM-HUUCEWRRSA-N 502.464 2.255 30 10 KEEE CC(=O)Nc1cccc(NC(=O)CSc2nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3N3CCOCC3)n2N)c1 253573580 ROXKBLMCZNRBCP-MUFRIFMGSA-N 589.686 2.458 30 10 KEEE C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C)C(=O)N[C@H](CCSC)C(=O)O)CC[C@@]4(C)[C@H]3[C@@H](O)C[C@]21C 1565535874 ROTCNZAVWSFMFU-BVDIXAQBSA-N 603.782 2.484 30 10 KEEE CCOc1cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCO)ccc1OCC(=O)N(CC)CC 1862575716 DEPWVCMXQLCVOW-DEOSSOPVSA-N 511.575 2.485 30 10 KEEE CC1(C)OB(c2cccc(CNS(=O)(=O)C[C@@](C)(F)CN3C(=O)c4ccccc4C3=O)c2)OC1(C)C 2164488412 WMEKJEJYWIAHKS-VWLOTQADSA-N 516.400 2.430 30 10 KEEE CC(C)(C)OC(=O)N1C[C@@]2(CNS(=O)(=O)c3sccc3B3OC(C)(C)C(C)(C)O3)C[C@H]1CO2 2282858574 ZDFVLBCRMIOOSO-QKKBWIMNSA-N 500.448 2.104 30 10 KEEE Cc1cc(C)nc(N/C(=N/C(=S)NCCCN2CCOCC2)N2CCN(Cc3ccccc3)CC2)n1 14159650 JZQBBAPNUGTFSS-UHFFFAOYSA-N 510.712 2.276 30 10 KEEE C=CCN1C(=O)/C(=N\NC(=S)Nc2ccc(C(=O)OCC)cc2)c2cc(S(=O)(=O)N3CCOCC3)ccc21 101231358 JCOLRHDIRSPXMR-QYQHSDTDSA-N 557.654 2.108 30 10 KEEE O=C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](C(=O)ON2C(=O)c3ccccc3C2=O)CN1 1772789164 QVQWHDZCNRIVGS-HSZRJFAPSA-N 511.490 2.490 30 10 KEEE CCCCCCCCN=c1nc(Nc2ccc(S(N)(=O)=O)cc2)[nH]c(N2CCC(C(N)=O)CC2)n1 1871510310 WLJYJYCIZWJIKQ-UHFFFAOYSA-N 504.661 2.159 30 10 KEEE COC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874278505 UNSAZPPTXFBCAE-WUJFOHIQSA-N 518.552 2.219 30 10 KEEE C=CCNC(=O)[C@@H](C)S(=O)(=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2074768679 SIEQXGGBTOUOKQ-ZHRRBRCNSA-N 500.573 2.474 30 10 KEEE CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@@]3(C=O)[C@H](CC[C@H]4[C@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H]1O 2080454723 PMTSPAGBAFCORP-CZKRNIMRSA-N 548.673 2.289 30 10 KEEE CCc1nnc(CN2CCN(C(=O)CSc3n[nH]c(N/N=C/c4c(O)ccc5ccccc45)n3)CC2)o1 20907691 UIDWPNADQYDYRN-DHRITJCHSA-N 521.607 2.491 30 10 KEEE 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 215691115 RCWVEPXGBNOHJW-ZWKOTPCHSA-N 503.453 2.364 30 10 KEEE COc1cc(Br)cc(C=NNc2cnn([C@H]3CCS(=O)(=O)C3)c(=O)c2Br)c1O 2322660062 ARDBNSAXELYAGM-NSHDSACASA-N 536.202 2.288 30 10 KEEE CCN1C[C@@]2(OC(=O)c3ccccc3NOC(C)=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@@H]6[C@@H](OC)C[C@](O)([C@H](C[C@H]32)[C@@H]14)[C@@]5(O)[C@H]6OC 140798076 ILNXJLNWARWHMD-HHWFFUASSA-N 600.709 2.153 30 10 KEEE COc1ccc(OC[C@@H](O)Cn2c(N/N=C\c3cc(Br)ccc3O)nc3c2c(=O)nc(O)n3C)cc1 261493321 RSJOHQHDYYAQTI-XEEVIWKESA-N 559.377 2.198 30 10 KEEE COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H](C)O)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1 1862699069 JMNSFTLGPZROIZ-BVZFJXPGSA-N 526.586 2.374 30 10 KEEE COc1cc2[nH]c(C(=O)O)c(/C=N/n3c(SCC(=O)NC4CCCC4)nnc(C)c3=O)c2cc1OC 1873495486 UGYRKFTURTZDGC-YSURURNPSA-N 514.564 2.177 30 10 KEEE COc1ccc(N2C[C@H](c3nnc(SCC(N)=O)n3N=Cc3cc(OC)ccc3OC)CC2=O)cc1 2325880571 IYWOTCHWNFCSQB-MRXNPFEDSA-N 510.576 2.284 30 10 KEEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H](CS(=O)(=O)c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 208080585 HAQUTYPQRWQXBU-QUCCMNQESA-N 566.530 2.337 30 10 KEEE C=C1CC[C@@H]2C(C)(C)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)CC[C@]2(C)[C@@H]1CC/C(C)=C/CO[C@@H]1OC[C@H](OC)[C@H](O)[C@@H]1O 253594323 XWFBLUACUWHAEN-WBHLPQHLSA-N 584.747 2.056 30 10 KEEE biogenic CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CCN(S(=O)(=O)N2CCC[C@H](C#N)C2)CC1 2236200483 HKSRVFLORYOIBE-GOSISDBHSA-N 501.650 2.257 30 10 KEEE CC(C)(C)OC(=O)N[C@@H]1[C@@H]2CCO[C@@H]2[C@H]1NS(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282491720 MGGQZAPMYDWYJJ-IEAZIUSSSA-N 500.448 2.006 30 10 KEEE COc1cc([C@H]2C(=C(O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC 2296935964 RKFSTWZGZQOTDT-DEOSSOPVSA-N 536.585 2.422 30 10 KEEE CCc1nnc(CN(C(=O)CSc2nnc(N/N=C/c3c(C)nn(C(C)C)c3C)n2N)C(C)C)o1 20912021 HETJWXDSWULVLZ-NUGSKGIGSA-N 503.637 2.307 30 10 KEEE O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCOCCOCCOCCCNC(=O)CO[C@H]1CCC#CC(F)(F)CC1 504249786 GRLKLUHEKAXQOO-MGDCHWCSSA-N 646.798 2.373 30 10 KEEE in-vitro C=CCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(OCc2ccc(Cl)cc2)cc1 1865722266 NSHLIIRVOCHVPZ-IBGZPJMESA-N 508.962 2.313 30 10 KEEE N#Cc1cccc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)cc2)c1 1866649699 YARHBLZONBJTSQ-RPBOFIJWSA-N 567.645 2.204 30 10 KEEE CCOC(=O)c1ccc(N2C[C@@H](C(=O)Nc3c(C#N)nnn3-c3ccc(NC(C)=O)cc3)CC2=O)cc1 1870151577 ZWQNQWCVNZRNBY-KRWDZBQOSA-N 501.503 2.266 30 10 KEEE CN(C)[C@H](Cn1cc(OCc2ccc(C#N)cc2)c(=O)cc1CN(CCO)CCO)c1ccc(O)cc1 1870350150 RQBPOOQOQLERQE-AREMUKBSSA-N 506.603 2.094 30 10 KEEE CCN=c1cc(C)nc(N2CCN(C(=O)[C@@H]3SCC(=O)N(C(C)C)[C@@H]3c3ccc(C#N)cc3)CC2)[nH]1 1890609117 RETUVYGRHOVPKJ-DNQXCXABSA-N 507.664 2.253 30 10 KEEE COC(=O)[C@H]1[C@H](O)[C@H](C)[C@H](O)[C@@](C)(O)C=C(C)[C@@H]2OCOC3=C(C)C(=O)C4=C(O)[C@@H](NC(=O)C(C)=CC=C[C@@H](C)[C@H](O)[C@@H](C)[C@H]1O)C(C)=C(OC(C)=O)C4=C32 2058696834 VJCAQXSCKNKHPT-UQNLRILPSA-N 771.857 2.015 30 10 KEEE COc1ccc(S(=O)(=O)NC2CN(C(=O)OCc3ccccc3)C2)cc1B1OC(C)(C)C(C)(C)O1 2267466572 CWOJFHJKSKPQDI-UHFFFAOYSA-N 502.398 2.294 30 10 KEEE C[C@@H](C[S@@](C)(=O)=NS(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1)NC(=O)OC(C)(C)C 2282846570 LOWMNTLVGWXYHS-PXTGODKCSA-N 523.508 2.283 30 10 KEEE CCCn1c(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 100996150 CZCADNOIYGRQAQ-UIJCGINNSA-N 550.728 2.440 30 10 KEEE CCCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21 101068291 VKJDIRKBIVPZNA-DFXYEROKSA-N 595.674 2.376 30 10 KEEE Cc1cc(C)nc(/N=C(/NC(=S)NCc2ccco2)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)n1 104047896 XQTWXPLZVBRZFV-QFIPXVFZSA-N 535.630 2.322 30 10 KEEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H]1CS(=O)(=O)c1ncc(B2OC(C)(C)C(C)(C)O2)cn1 208081689 OIQQNQNRPBKVMN-MOPGFXCFSA-N 552.503 2.090 30 10 KEEE O=C(CCSc1n[nH]c(NN=Cc2ccccc2)n1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 1084389431 FLGMCBAJDPICHC-UHFFFAOYSA-N 515.621 2.393 30 10 KEEE CN1C(=O)COc2cc(NC(=O)NS(=O)(=O)c3ccc(CNC(=O)c4cccc(C#N)c4)cc3)ccc21 1858678054 BOQUDBKEHSGQCA-UHFFFAOYSA-N 519.539 2.354 30 10 KEEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccc3c(c2)OCO3)cn1CCCN1CCOCC1 1870433495 GGWVMWGKGYEBMT-UHFFFAOYSA-N 524.618 2.491 30 10 KEEE COC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)c1C 2296936509 YHVLKSOMQKGIMN-OAQYLSRUSA-N 512.519 2.080 30 10 KEEE CCOc1ccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)[nH]2)cc1 104437260 XXYSCCXZCTZNQH-PCLIKHOPSA-N 558.690 2.316 30 10 KEEE Cc1nn(-c2ccccc2)c(N(C)C)c1C=NNc1nc(SCC(=O)Nc2ccc3c(c2)C(=O)NC3=O)n[nH]1 1084286871 IYYQPDFQQIDIDS-UHFFFAOYSA-N 544.601 2.425 30 10 KEEE C=CCn1cc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N(CC)CC)cc3)n[nH]2)cn1 1084505273 RGQFEQNQUDOHMP-UHFFFAOYSA-N 517.641 2.395 30 10 KEEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCNC=O)[C@@H]2c2cc(OC)c(O)c(OC)c2)cc1OC 1862576921 FRFSWPGEZBWSAK-OAQYLSRUSA-N 500.504 2.141 30 10 KEEE Cc1nc(N2CCOCC2)cc(N2CCN(C(=O)[C@@H]3SCC(=O)N(C(C)C)[C@H]3c3ccc(C#N)cc3)CC2)n1 1890709930 LJUHGWIBXNGINV-RRPNLBNLSA-N 549.701 2.236 30 10 KEEE CC1(C)OB(c2ccnc(NS(=O)(=O)C[C@@](C)(F)CN3C(=O)c4ccccc4C3=O)c2)OC1(C)C 2108233075 DGDSXGDKRGARRW-QHCPKHFHSA-N 503.361 2.147 30 10 KEEE Cc1sc(C)c(S(=O)(=O)N[C@@H]2COC[C@@H]2NC(=O)OC(C)(C)C)c1B1OC(C)(C)C(C)(C)O1 2282496506 BYGNJGCGCBBKKH-LSDHHAIUSA-N 502.464 2.235 30 10 KEEE CC(C)(C)OC(=O)N[C@H]1COC[C@@H]1NS(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1 2282503595 CEJLLYLOVWQKGG-HOTGVXAUSA-N 502.826 2.210 30 10 KEEE CC[C@H](C[C@H](O)[C@](C)(O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@@]12C)C(C)(C)O 256372950 CIQDSODCPIIBBH-SCFOXGANSA-N 508.696 2.490 30 10 KEEE 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](C=C[C@@]34CO4)[C@@H]2C)C(=O)N1[C@@H]1CC[C@H](O)[C@H](C)O1 888105453 KVTPRMVXYZKLIG-XPMHFUMZSA-N 600.709 2.460 30 10 KEEE Cc1nnc(CSc2nnc(NC(=O)CSc3nnc(NN=Cc4c(C)nn(C(C)C)c4C)n3N)s2)o1 1083921951 KGAQDWKOCUJIPD-UHFFFAOYSA-N 563.699 2.398 30 10 KEEE CC(=O)O[C@@]1(C(=O)COC(=O)CCC(=O)N[C@H](CO)C(=O)O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]21C 1565537221 BKCAFXZIJWHGQX-KFFDOZTHSA-N 575.655 2.274 30 10 KEEE CC1(C)OB(c2cnc(NS(=O)(=O)C[C@@](C)(F)CN3C(=O)c4ccccc4C3=O)s2)OC1(C)C 2046025484 JOIWITIKQCRXLR-NRFANRHFSA-N 509.390 2.208 30 10 KEEE COCCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(O)c(OC)c1 2297744161 ZFYITBZHZJDTQA-NRFANRHFSA-N 504.561 2.109 30 10 KEEE CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](c2cc([N+](=O)[O-])ccc2Cl)[C@@H](C#N)C(=O)N3)CC1 72444632 KMGRFNCJPFAALZ-ZBFHGGJFSA-N 500.899 2.335 30 10 KEEE CCCC[C@H](NC(=O)[C@H](C)NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C)C(=O)O 607737244 UPGNPFVWNGZMBG-OANTWKKQSA-N 646.778 2.377 30 10 KEEE CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(NN=Cc3ccc(C(=O)OC)cc3)n2N)cc1 1084304131 MTMLZQAHDSYRDB-OAHLLOKOSA-N 560.662 2.032 30 10 KEEE 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)N1C[C@H](O)C[C@H]1C(=O)O 1565537213 RUEIZZQOIROXMJ-ZVCLBCQZSA-N 559.656 2.188 30 10 KEEE COC(=O)c1ccc(CSc2nnc(CNC(C)=O)n2/N=C/c2cc3c(cc2[N+](=O)[O-])OCCO3)o1 1874432943 FMXOLFBKLACDNK-NUGSKGIGSA-N 516.492 2.148 30 10 KEEE Cc1cc(N2CCN(C(=O)[C@H]3SCC(=O)N(C(C)C)[C@H]3c3ccc(C#N)cc3)CC2)nc(N(C)C)n1 1890532704 OELQJMGLJWKXKW-ZEQRLZLVSA-N 507.664 2.465 30 10 KEEE CC(C)(C)OC(=O)N1CCO[C@@](C)(CNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282882238 ISLCXURPDKEWLR-NRFANRHFSA-N 502.464 2.352 30 10 KEEE COc1ccc(N2C[C@H](c3nnc(SCCO)n3N=Cc3cc(OC)c(O)c(OC)c3)CC2=O)cc1 2325882220 BBDUBUMSPBRGCQ-MRXNPFEDSA-N 513.576 2.497 30 10 KEEE COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@]12C(=O)N(C)c1ccccc12 101068103 LNCCFUKTBKZYOG-HHHXNRCGSA-N 539.610 2.217 30 10 KEEE N#C[C@H]1CCN(S(=O)(=O)Nc2cc(I)cc(I)c2)C1 2108278278 SBWIWKUBECFUDA-MRVPVSSYSA-N 503.103 2.398 30 10 KEEE COC[C@H]1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282506536 UBIKBWIZOYYVIM-OAHLLOKOSA-N 502.464 2.304 30 10 KEEE CC(C)N1C[C@H](c2nnc(SCC(=O)Nc3nccs3)n2N=Cc2ccc(O)c(O)c2)CC1=O 2329016284 PCXBSGSUQJXWFE-CQSZACIVSA-N 501.594 2.483 30 10 KEEE C/C=C/C=C/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(OC(=O)C[C@@H](O)C[C@@H](C)O)C(=O)C2=CN1CC(=O)O 96111456 JFTUBAXWPXSZEH-RJVPAWCLSA-N 505.951 2.311 30 10 KEEE O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 109457326 JJXLHDOGDUREHR-VQVTYTSYSA-N 546.236 2.373 30 10 KEEE 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@]1(C)O 575232361 KYTWXIARANQMCA-GCBLIUAZSA-N 748.952 2.047 30 10 KEEE in-vitro COCCCN1C(=O)c2ccc(C(=O)Nc3c(C#N)nnn3-c3cc(NC(C)=O)ccc3C)cc2C1=O 1870142048 YAKADBPUZXCUKD-UHFFFAOYSA-N 501.503 2.291 30 10 KEEE COc1ccc(N2C[C@H](c3nnc(SCC(N)=O)n3/N=C/c3ccc(OC)cc3OC)CC2=O)cc1 1874199459 ONHOPKZVLIQARS-QAYGKXGKSA-N 510.576 2.284 30 10 KEEE CC1=CC(=O)OC[C@]23CCC(C(=O)O)=C[C@H]2O[C@@H]2C[C@H](OC(=O)C=CC=C[C@@H]([C@H](C)O)OCC1)[C@@]3(C)[C@]21CO1 2112806960 AUDNYEHCZOOEAQ-ACBOKDCXSA-N 544.597 2.407 30 10 KEEE 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(=NOC)[C@H](C)[C@@H](O)[C@]1(C)O 2297719754 HPZGUSZNXKOMCQ-KCBOHYOISA-N 762.979 2.219 30 10 KEEE C=CCn1c(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2n(CC(=O)NC2CCCCC2)c1=O 8756802 GNQYHJLZCZDRGR-UHFFFAOYSA-N 518.570 2.457 30 10 KEEE C=CCNC(=O)NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(I)cc2)cc1 1858976047 IMRNWAGQCRYSSE-UHFFFAOYSA-N 513.357 2.438 30 10 KEEE COCCN1C(=O)C(O)=C(C(=O)c2cccc(O)c2)[C@@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1862603494 ANWMHVQJBVTJGE-DEOSSOPVSA-N 512.559 2.337 30 10 KEEE N#Cc1ccc(NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)c2ccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)cc2)cc1 1866648954 UIBKWFGBVOPRKP-JWQCQUIFSA-N 567.645 2.204 30 10 KEEE CC(=O)Nc1ccc(-n2nnc(C#N)c2NC(=O)CCCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1 1870155431 MSVMFABURDUYGO-UHFFFAOYSA-N 502.447 2.020 30 10 KEEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCO[C@H](C(=O)N3CCC(F)(F)CC3)C2)[C@@H]1c1ccc(C#N)cc1 1891477698 FGXJNOZSCQSULR-BVSLBCMMSA-N 520.602 2.437 30 10 KEEE CC(C)(O)CCC(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3C(=O)C=C4[C@H](C[C@H](O)[C@H](O)C4(C)C)[C@@]3(C)C(=O)C[C@]12C 2080446993 CEXXNUWIPXZZMB-UDTFULKKSA-N 534.690 2.123 30 10 KEEE COC1(CCNC(=O)OC(C)(C)C)CN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282350631 PTDODYVFMVMCBC-UHFFFAOYSA-N 502.464 2.352 30 10 KEEE COc1ccc(N2C[C@@H](c3nnc(SCC(N)=O)n3N=Cc3ccc(OC)c(OC)c3)CC2=O)cc1 2325880734 AIDYPUFUIPNJAY-INIZCTEOSA-N 510.576 2.284 30 10 KEEE COc1cc(OC)c(OC)cc1C=Nn1c(SCC(N)=O)nnc1[C@@H]1CC(=O)N(Cc2ccccc2)C1 2325917003 QKVISTYVSDQANJ-GOSISDBHSA-N 524.603 2.280 30 10 KEEE CCn1c(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 256020989 ZYWPHCQQTRNCDX-XTDHTBFQSA-N 536.701 2.050 30 10 KEEE O=C(CCSc1n[nH]c(NN=Cc2cccc([N+](=O)[O-])c2)n1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 1084057173 OEXAWTGHMJFCHT-UHFFFAOYSA-N 560.618 2.301 30 10 KEEE COC(=O)[C@H](Cc1ccccc1)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 1565536494 WKOIITGIIRRQGT-IZVYXTPZSA-N 596.721 2.486 30 10 KEEE COc1ccc(CCN2C[C@@H](C(=O)Nc3c(C#N)nnn3-c3ccc(OC)c(OC)c3)CC2=O)cc1OC 1870150102 YOPPPHMTGZUEFK-KRWDZBQOSA-N 520.546 2.203 30 10 KEEE COc1ccc(CCN2C[C@H](C(=O)Nc3c(C#N)nnn3-c3ccc(OC)c(OC)c3)CC2=O)cc1OC 1870150103 YOPPPHMTGZUEFK-QGZVFWFLSA-N 520.546 2.203 30 10 KEEE C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C=NCCN3CCOCC3)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 2297638669 BKFYIZLRTHFTNH-YCCBIHTESA-N 516.679 2.102 30 10 KEEE Cc1c(C=C2SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(N2CCN(c3ccc(F)cc3)CC2)n(C)c(=O)c1C#N 2314457486 MIQQQOOBHALQRD-LJQANCHMSA-N 587.724 2.419 30 10 KEEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)n1N 253572458 QEOUVGYDSHVLAP-MUFRIFMGSA-N 590.670 2.271 30 10 KEEE COc1cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCNC(C)=O)cc(Br)c1O 1862570197 DSAUFGJTGAFHBW-SFHVURJKSA-N 504.337 2.460 30 10 KEEE CCN1CCN(CC#CCOC2CCN(C(=O)C[C@H]3Cn4c(nc5c(cnn5-c5cccc(C)c5)c4=O)S3)CC2)CC1 1892027027 LNOVNWQFYRLVJZ-SANMLTNESA-N 589.766 2.404 30 10 KEEE CC(C)(C)OC(=O)NCc1nc(=NS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)s[nH]1 2267713316 AAPJUDDSSBYOKR-UHFFFAOYSA-N 502.449 2.146 30 10 KEEE C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CSc3nnc(N/N=C/c4cccc(O)c4)n3N)cc2)C1 104458247 ZGUNVFRDTCVDRR-WJNWYLSZSA-N 544.663 2.295 30 10 KEEE COc1cc(C=NNc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n2N)cc(OC)c1OC 1084469465 TUYOHYOQRVCLQB-UHFFFAOYSA-N 604.715 2.369 30 10 KEEE CCNS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=C(C)c3ccc4c(c3)OCO4)n2)cc1 1084480616 BBLNJZINYMCZTP-UHFFFAOYSA-N 517.593 2.399 30 10 KEEE C=CCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(OCc2ccccc2)c(OCC)c1 1865722573 VFZNUTHFRRMOBX-OAQYLSRUSA-N 518.570 2.059 30 10 KEEE Cc1ccc([C@H](C#N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccc3c(c2)C(=O)N(CC(=O)O)C3=O)cc1 1867648212 DSERIJPDXMBCIF-ZEQRLZLVSA-N 540.532 2.103 30 10 KEEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)NCc2ccccc2)cn1CCN1C(=O)CSC1=O 1870395812 FLMNWZXUBRGTAZ-UHFFFAOYSA-N 510.616 2.413 30 10 KEEE CN(C(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc(Cl)c1)C1CN(c2nccnc2C#N)C1 1891918264 MUSCNMQPTSSXKQ-NRFANRHFSA-N 511.007 2.238 30 10 KEEE CCN(CC)c1c(/C=N/Nc2nnc(SCC(=O)N3CCN(CC(=O)NC(C)C)CC3)[nH]2)c(C)nn1-c1ccccc1 253573385 RJGHCBIQRFUQEY-STBIYBPSSA-N 595.778 2.352 30 10 KEEE C=CCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(N(CC)Cc2ccccc2)cc1 1865722190 LXHWALRBJRNCTO-NRFANRHFSA-N 501.587 2.107 30 10 KEEE CC1(C)OB(c2csc(CNS(=O)(=O)C[C@](C)(F)CN3C(=O)c4ccccc4C3=O)c2)OC1(C)C 2108229679 UYWSNZNANJZDDH-HSZRJFAPSA-N 522.429 2.491 30 10 KEEE CCc1ccc(-n2c(=O)/c(=C\c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)s/c2=C(\C#N)C(=O)NC(C)C)cc1 97981783 MMBYEJWCAFGYFS-NIRKHDGLSA-N 547.637 2.234 30 10 KEEE COc1cc(C=NNc2nnc(SCC(=O)Nc3ccccc3NC(C)=O)n2N)cc(OC)c1OC 1084206212 FYYUYWPNWUAJPY-UHFFFAOYSA-N 514.568 2.153 30 10 KEEE 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(N)=O)C(=O)O)C(C)C)CC[C@@]4(C)[C@@H]3CC[C@]21C 1565536528 ABINSSSHOUBAOH-CPDIDGBMSA-N 598.741 2.272 30 10 KEEE CC(=O)N[C@@H]1[C@H](O/N=C2\C(=O)N(CCCOc3ccccc3C)c3ccccc32)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 1615581178 IXFLTWRXZCPLHB-OWJJTWTNSA-N 639.658 2.188 30 10 KEEE CCCCCCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1cc(OC)ccc1OC 1865723634 SHAFJWMXJQLFQG-LJQANCHMSA-N 500.596 2.273 30 10 KEEE CCCOC(=O)CSc1nnc(COC)n1/N=C/c1ccc(OCCN2CCOCC2)c(OC)c1 1874505376 JMBDLDNQRAVULB-BUVRLJJBSA-N 507.613 2.072 30 10 KEEE Cc1ccc([C@@H]2C(=C(O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 2297747414 XTTRAPCVQYWWHN-XMMPIXPASA-N 527.643 2.389 30 10 KEEE O=c1c(Br)c(NN=Cc2ccc(O)c(Br)c2)cnn1[C@@H]1CCS(=O)(=O)C1 2322659897 DBCNTSBNNFQKBN-SNVBAGLBSA-N 506.176 2.280 30 10 KEEE COc1ccc(N2C(=O)[C@@](NS(=O)(=O)c3nnc(N)s3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 100681690 BHZKSRVUSIZFKI-LJQANCHMSA-N 531.538 2.398 30 10 KEEE CCCCn1c(N2CCOCC2)c(/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 100996272 YLZXEQZELPJXOE-QUYZQLMHSA-N 536.701 2.053 30 10 KEEE C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(NN=Cc4cnn(C)c4)n3)cc2)C1 1084224484 MKZSEKNGSZHPLX-HNNXBMFYSA-N 517.641 2.136 30 10 KEEE C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C)C(=O)N[C@H](CCSC)C(=O)O)CC[C@@]4(C)[C@@H]3[C@@H](O)C[C@]21C 1565535876 ROTCNZAVWSFMFU-FQRBHGPKSA-N 603.782 2.484 30 10 KEEE C=CCN=c1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)[nH]c(=Nc2ccc(OC)c(OC)c2)[nH]1 1871541083 QSOIBHBZIJCYDY-UHFFFAOYSA-N 505.579 2.125 30 10 KEEE Cc1nc(N2CCOCC2)cc(N2CCN(C(=O)[C@@H]3SCC(=O)N(C(C)C)[C@@H]3c3ccc(C#N)cc3)CC2)n1 1890709929 LJUHGWIBXNGINV-KAYWLYCHSA-N 549.701 2.236 30 10 KEEE CC(=O)[C@@]12CC/C=C\C(=O)O[C@@H]3C[C@H]4O[C@@H]5C=C(C)CC[C@]5(COC(=O)/C=C(\CCO1)[C@@H]2O)[C@@]3(C)[C@@]41CO1 2081012334 LXIQXFWXXPJPEE-VCSPDCDWSA-N 528.598 2.500 30 10 KEEE CCn1c(N2C[C@H](C)O[C@@H](C)C2)c(C=C2SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314463266 ZYWPHCQQTRNCDX-DZKIICNBSA-N 536.701 2.050 30 10 KEEE O=C(Nc1nc(O/N=C/c2ccc([N+](=O)[O-])cc2)nc(N2CCOCC2)n1)NS(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-] 105408423 LWOBHUDOPLYJCM-FSJBWODESA-N 607.949 2.101 30 10 KEEE CSCC[C@H](NC(=O)[C@H](C)NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3C(=O)C[C@]21C)C(=O)O 1565535736 CSXOSSFEQCYOIV-JJQIQFQWSA-N 662.802 2.148 30 10 KEEE C[C@H]1CN(Cc2cc(=O)c(OCC(=O)Nc3sc4c(c3C#N)CCC4)cn2CCCO)C[C@H](C)O1 1870324789 ZNUHDRRZCIBHJC-IRXDYDNUSA-N 500.621 2.279 30 10 KEEE CCCCCCCCn1cc(OCC(=O)Nc2nnc(C)s2)c(=O)cc1CN1CCN(CCO)CC1 1870569520 HWWSXUXPHBDMSD-UHFFFAOYSA-N 520.700 2.496 30 10 KEEE CC1(C)OB(c2cncc(S(=O)(=O)NC3CCN(C(=O)OCc4ccccc4)CC3)c2)OC1(C)C 2267356046 OIELIZAKBKZLDD-UHFFFAOYSA-N 501.414 2.460 30 10 KEEE Cn1nc(C(=O)NC[C@@H]2CN(C(=O)OCc3ccccc3)CCO2)c(B2OC(C)(C)C(C)(C)O2)c1Cl 2282034122 CYKHNWLOXOBQTR-QGZVFWFLSA-N 518.807 2.140 30 10 KEEE CC(C)(C)OC(=O)N1CC[C@@H](OCCNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282337447 LJHGSRQBZCEVGP-OAHLLOKOSA-N 502.464 2.352 30 10 KEEE CC(=O)[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 504783283 WHWHVMRMOGUQKX-RMYQUESOSA-N 531.650 2.477 30 10 KEEE O=C(O)CCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21 1857792089 XYFCCMAQJJOQRL-UHFFFAOYSA-N 684.783 2.420 30 10 KEEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3cccc(O)c3)[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 1863934241 GGGPMSOLYIRJQR-QHCPKHFHSA-N 567.532 2.498 30 10 KEEE CC[C@@H](NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)Nc1ccc(S(=O)(=O)NC(C)=O)cc1 1866866209 FUYIZTQGEOJNOG-NHCUHLMSSA-N 531.660 2.383 30 10 KEEE COc1ccc(N2C[C@@H](c3nnc(SCC(N)=O)n3/N=C/c3ccc4c(c3)OCCO4)CC2=O)cc1 1874199351 LNKOHFCCMZHJQA-NXUGVVLJSA-N 508.560 2.038 30 10 KEEE C=CCn1c(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc2c(NCCCN3CCOCC3)ncnc21 1875230038 MDJAZQHJMHUKMM-UHFFFAOYSA-N 547.660 2.438 30 10 KEEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCN(c3ccc(-n4cccn4)nn3)CC2)[C@@H]1c1ccc(C#N)cc1 1891019548 FIGSLAVTHDRIOF-LOSJGSFVSA-N 516.631 2.276 30 10 KEEE N#Cc1nccnc1OCC1CCN(C(=O)[C@@H]2CCCCN2S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 1892256412 IGQNYIIGZNNVGN-NRFANRHFSA-N 514.564 2.117 30 10 KEEE CC(C)(C)OC(=O)NCC12CC(NS(=O)(=O)c3cc(B4OC(C)(C)C(C)(C)O4)cs3)(CO1)C2 2282331139 KATMAIYOZAMCPN-UHFFFAOYSA-N 500.448 2.152 30 10 KEEE C[C@@H](NC(=O)OC(C)(C)C)[C@H]1CN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CCO1 2282865824 ZGDTYRSURKBDKN-GDBMZVCRSA-N 502.464 2.350 30 10 KEEE CN(C[C@@H]1CN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CCO1)C(=O)OC(C)(C)C 2282882896 SGYWJIIEJDCBAI-OAHLLOKOSA-N 502.464 2.304 30 10 KEEE CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C(=NO)c3ccccc3)c(O)c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 2297534048 LGGWIFCVDQIBES-WTAPCGBKSA-N 559.524 2.081 30 10 KEEE CO[C@H]1C[C@@H](C)[C@@H](OC)C2=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 306146287 DWFFHRSGCPBMKD-VBFSRYNCSA-N 560.644 2.059 30 10 KEEE biogenic CC1(C)[C@@H](O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C 409421754 LPLVUJXQOOQHMX-VXCTVVFESA-N 822.942 2.246 30 10 KEEE COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H](C)O)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1OC 1863854735 BHIUQMFLPUGANH-HFJWLAOPSA-N 556.612 2.383 30 10 KEEE C=CCOC(=O)c1sc(NC(=O)COc2nonc2CC(=O)Nc2cccc(N(C)C)c2)nc1C 1872665503 ZFVVSRNVELZSJB-UHFFFAOYSA-N 500.537 2.442 30 10 KEEE CCCCCCCCN1C[C@H](C(=O)N2CCC(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)CC2)CC1=O 1872925556 GJIMCEWIPYZVKJ-HSZRJFAPSA-N 534.723 2.440 30 10 KEEE CCCN(CCC)C(=O)COc1ccc(/C=N/n2c(CNC(C)=O)nnc2SCC(=O)OC)cc1OC 1874434056 LAGQSLDEMWJEHN-LGJNPRDNSA-N 534.639 2.098 30 10 KEEE COc1ccc([C@@H]2[C@@H](C(=O)N3CCC(OCC#CCN4CCN(C)CC4)CC3)SCC(=O)N2C(C)C)cc1 1890454152 MUNXWCXXRQGYHE-IZLXSDGUSA-N 542.746 2.347 30 10 KEEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCN(Cc3nnnn3-c3ccc(F)cc3)CC2)[C@@H]1c1ccc(C#N)cc1 1892000958 RBVXPHBFYVNUOL-IZZNHLLZSA-N 548.648 2.411 30 10 KEEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC[C@]1(NC(=O)OC(C)(C)C)CCOC1 2282312771 BAVVOPFWLGCDKX-OAQYLSRUSA-N 502.464 2.318 30 10 KEEE CC(C)(C)OC(=O)NC[C@H]1C[C@@H](NS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CCO1 2282496304 YPKBSERNTXTECO-LSDHHAIUSA-N 502.464 2.398 30 10 KEEE C=C1C[C@@]2(O)[C@@H]3CC[C@]4(C)[C@H]([C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]5([C@@H](C)OC(C)=O)COC(=O)C=C[C@@H]45)[C@@]3(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(C)[C@]2(C(=O)OC)O[C@H]12 85645098 VKDXHXWBOARFPD-TVMKDUJHSA-N 788.840 2.454 30 10 KEEE in-vivo COCCN1C(=O)C(=O)/C(=C(\O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(OC)c(OC)c1 110950375 KQFHHJCGTHMQEN-SADKCHQCSA-N 504.561 2.022 30 10 KEEE CC(C)(C)c1csc(NC(=O)c2ccn3c(=O)c(/C=C\c4nn[nH]n4)c(N4CCC[C@H](OC(=O)NCC[N+](C)(C)CC(=O)O)C4)nc3c2)n1 209536670 RVJNIKFVEAWLQC-FQEVSTJZSA-O 694.799 2.240 30 10 KEEE Cc1nn(CCO)c(C)c1/C=N/Nc1nnc(SCC(=O)Nc2ccc(I)cc2)[nH]1 253563882 FWRIZWXNOTXTKL-AWQFTUOYSA-N 540.391 2.392 30 10 KEEE C=C1CC[C@@H]2C(C)(C)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)CC[C@]2(C)[C@@H]1CC/C(C)=C/CO[C@@H]1OC[C@H](OC)[C@H](O)[C@H]1O 253594322 XWFBLUACUWHAEN-PEMSFJIVSA-N 584.747 2.056 30 10 KEEE biogenic O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc(F)cc1 1862684947 JVXMNXGMQYPMDM-QFIPXVFZSA-N 513.478 2.416 30 10 KEEE CC(C)C[C@H](C(=O)Nc1c(C#N)nnn1-c1ccc2c(c1)C(=O)N(C)C2=O)N1C(=O)c2ccccc2C1=O 1870144341 YRJXGWYAAOVRBH-HXUWFJFHSA-N 511.498 2.014 30 10 KEEE COc1cc(/C=N/Nc2nc(SCC(=O)NCc3ccc4c(c3)OCO4)n[nH]2)cc(OC)c1OC 20909465 MQIWYGWKDZMSPY-YSURURNPSA-N 500.537 2.414 30 10 KEEE 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)N1C[C@@H](O)C[C@H]1C(=O)O 1565537210 RUEIZZQOIROXMJ-APWPQHEFSA-N 559.656 2.188 30 10 KEEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CC)c(CN3CCN(CC)CC3)cc2=O)nc1C 1870323560 XFMKUVUALONNCC-UHFFFAOYSA-N 503.625 2.131 30 10 KEEE CN1C(=CC(=O)COC(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])C(C)(C)c2ccccc21 2054788372 ZNITWDSKDFRUSI-IERDGZPVSA-N 529.571 2.143 30 10 KEEE COc1cc(C=NNc2nc3c(c(O)nc(=O)n3C)n2C[C@@H](O)COc2ccccc2)cc(Br)c1O 2327751602 QRHXFLGPRFVAOD-CQSZACIVSA-N 559.377 2.198 30 10 KEEE Cc1ccc(OC[C@H](O)Cn2c(NN=Cc3cc(Br)ccc3O)nc3c2c(O)nc(=O)n3C)cc1 2327754071 HEUXBITZTVMAOO-MRXNPFEDSA-N 543.378 2.498 30 10 KEEE N#C/C(C(=O)N1CCCC1)=c1/s/c(=C/c2ccc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)c(=O)n1-c1ccccc1 102963858 JFYWSEDEOLVRJS-DCSCLUDJSA-N 616.721 2.305 30 10 KEEE 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]1O 642811100 ACTOXUHEUCPTEW-NNKXWBEDSA-N 843.065 2.325 30 10 KEEE CN(C)[C@@H](Cn1cc(OCc2ccc(C#N)cc2)c(=O)cc1CN(CCO)CCO)c1ccc(O)cc1 1870350151 RQBPOOQOQLERQE-SANMLTNESA-N 506.603 2.094 30 10 KEEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)NCCc2ccccc2)cn1CCN1C(=O)CSC1=O 1870520959 LVFGCPRKUBHZPI-UHFFFAOYSA-N 524.643 2.455 30 10 KEEE COC(=O)c1[nH]c(C)c(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)c1C 103224675 SDVCCNJQDMFPDB-MBDQKHHZSA-N 526.546 2.470 30 10 KEEE CCOC(=O)[C@@H]1CCCN(c2c(/C=C3/SC(=S)N([C@@H]4CCS(=O)(=O)C4)C3=O)c(C)c(C#N)c(=O)n2CC)C1 256020883 KCUKFAPYNUZSAJ-WGQIQHNGSA-N 578.738 2.216 30 10 KEEE 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@]1(C)O 504290476 KYTWXIARANQMCA-GSGYIQSUSA-N 748.952 2.047 30 10 KEEE CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@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]1O 605695307 SUBWVHAACKTENX-LEVOWUEOSA-N 698.895 2.054 30 10 KEEE C#CCOc1cn(Cc2ccc(S(N)(=O)=O)cc2)c(CN2CCN(c3ccccc3F)CC2)cc1=O 1870559909 CJIPLMJMCSGTGI-UHFFFAOYSA-N 510.591 2.017 30 10 KEEE C=CCn1cc(OCC(=O)N=c2nc3nc(C)cc(C)n3[nH]2)c(=O)cc1CNc1ccc(NC(C)=O)cc1 1870852533 GWINRXKNLJMCGH-UHFFFAOYSA-N 516.562 2.099 30 10 KEEE CC(C)(C)OC(=O)N1CCC[C@@](O)(CNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282349997 GVMOGPXMEGYVDE-OAQYLSRUSA-N 502.464 2.088 30 10 KEEE Cc1cc(S(=O)(=O)NC[C@@H]2COCCN2C(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282833779 KCBQYVPQWUPXKS-OAHLLOKOSA-N 502.464 2.270 30 10 KEEE COc1cc(C=Nn2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(Cc3ccccc3)C2)cc(OC)c1OC 2325918285 XASZUVAKKXSSKF-GOSISDBHSA-N 524.603 2.280 30 10 KEEE CCCC[C@H](NC(=O)[C@H](C)NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@]21C)C(=O)O 607737245 UPGNPFVWNGZMBG-WENABNJUSA-N 646.778 2.377 30 10 KEEE CC(C)(C)OC(=O)NC1CC(O)(CNS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2282835525 WALQVNXYFRIEBI-UHFFFAOYSA-N 522.882 2.397 30 10 KEEE CC1(C)OB(c2ccc(S(=O)(=O)N[C@@H]3COCCN(C(=O)OCc4ccccc4)C3)cc2)OC1(C)C 2282860164 WNRLXZLKESVFFJ-NRFANRHFSA-N 516.425 2.302 30 10 KEEE Cc1c(C=C2SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(N2CCC[C@@H](C)C2)n(C)c(=O)c1C#N 2314457437 JVQZGYLBEKWHJR-HIFRSBDPSA-N 506.675 2.190 30 10 KEEE C=CCN1C(=O)/C(=N\NC(=S)Nc2ccc(CC)cc2)c2cc(S(=O)(=O)N3CCOCC3)ccc21 3037250 ICBHQZQHDTWAJX-ROMGYVFFSA-N 513.645 2.493 30 10 KEEE C=CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)nnc1C(F)(F)F 20840251 FCBGBNIBHNTTFY-UHFFFAOYSA-N 504.560 2.150 30 10 KEEE CN1CCOc2ccc(C(=O)C3=C(O)C(=O)N(c4ccc(S(N)(=O)=O)cc4)[C@@H]3c3cccnc3)cc21 170356525 AUMUTFIVTQVTKD-JOCHJYFZSA-N 506.540 2.341 30 10 KEEE C=C(CO[C@@H]1[C@@H]2O[C@@H](c3ccccc3)OC[C@@H]2O[C@@H](OCC#Cc2ccc(O)c(C(=O)OC)c2)[C@H]1NC(C)=O)C(=O)OCC 245189392 FDFWTDBKYXIHJM-JCZSCGPQSA-N 609.628 2.395 30 10 KEEE COC(=O)[C@@H]1O[C@H](Oc2ccc([C@H](C#N)C3(O)CCCCC3)cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 253614122 NYWMHDNYLGDOGH-YRVDZMIHSA-N 547.557 2.061 30 10 KEEE N#C[C@H](c1cccs1)N1CCC(C(=O)NCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)CC1 1868145830 INSRHMRIDQDCPQ-HXUWFJFHSA-N 539.643 2.370 30 10 KEEE COCCN(CCOC)Cc1cc(=O)c(OCc2ccc(C#N)cc2)cn1CCN1C(=O)CSC1=O 1870351315 VWYHVQODXUTDPQ-UHFFFAOYSA-N 514.604 2.089 30 10 KEEE C=CCn1cc(OCC(=O)Nc2nc(C)c(C(=O)OCC)s2)c(=O)cc1CN1CCN(CC)CC1 1870587490 SJZUPLCILKMCFI-UHFFFAOYSA-N 503.625 2.131 30 10 KEEE C=CCOC(=O)[C@H]1O[C@@H](OC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)[C@H](O)[C@@H](O)[C@@H]1O 2085493257 WNQJKISLWOVAQH-KHYDEXNFSA-N 512.342 2.360 30 10 KEEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)[nH]1 253576274 VPPIZTBRBSOGIG-AJBULDERSA-N 679.833 2.248 30 10 KEEE CC(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)NCC#CCN2CCc3ccccc3C2)cc1 1891579062 OBGOGVYBRGMXCG-SANMLTNESA-N 508.644 2.366 30 10 KEEE CN1CCN(CC#CCOC2CCN(C(=O)c3cc(Br)ncc3Br)CC2)CC1 1891689576 QWCIEDJHYNVOCO-UHFFFAOYSA-N 514.262 2.479 30 10 KEEE CCCCCCCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](COC(C)=O)O[C@@H](OC[C@H](O)CCCCCCCCCCC[C@H](O)CC(=O)O)[C@H](O)[C@H]2O)O[C@H](COC(C)=O)[C@@H](O)[C@@H]1O 604377649 YNJGTZLINSMDCJ-UEXYFUJTSA-N 838.982 2.168 30 10 KEEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2sc3c(c2C#N)CCC3)cn1CCOCCO 1870324340 GTOFNSQXNHFDKA-UHFFFAOYSA-N 512.632 2.471 30 10 KEEE CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](/N=C(\Cl)C(Cl)(Cl)Cl)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 138223856 KAXAEASMGFIALC-PPJUJXFWSA-N 511.138 2.077 30 10 KEEE CCCCC/C=C\CC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O 195841998 BNPQDIKRZDRREL-GQUYLXGASA-N 945.816 2.138 30 10 KEEE in-vitro 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)NCCc1cnc[nH]1 1565537167 HMUZKWHPGFTJTQ-HQUWMMMRSA-N 555.672 2.195 30 10 KEEE COc1ccc(Cn2nnc(C#N)c2NC(=O)CCCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1F 1870110748 GZVKDFPSPLEUEV-UHFFFAOYSA-N 507.438 2.269 30 10 KEEE Cc1nc(S(=O)(=O)N2CCC[C@@H](NC(=O)OCc3ccccc3)C2)c(B2OC(C)(C)C(C)(C)O2)n1C 2296002761 IBHPZWFNIHNQSS-LJQANCHMSA-N 518.445 2.107 30 10 KEEE COc1ccc([C@@H]2/C(=C(/O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCN2CCOCC2)cc1OC 102507611 JUKGRZNDLHPCIG-FOSWXRMZSA-N 506.559 2.414 30 10 KEEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)/C(=C\Nc3ccc(S(N)(=O)=O)cc3)C(=O)C[C@@H]1C)C2=O 1615244333 MKRRMRRQJZKKAQ-XJHYTYRJSA-N 520.947 2.493 30 10 KEEE CCOC(=O)c1sc(NC(=O)[C@@H](CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)c(C#N)c1C 1865988178 GRXVLFJYLPRGAW-MRXNPFEDSA-N 503.558 2.143 30 10 KEEE CC(=O)NS(=O)(=O)c1ccc(NC(=O)C(C)(C)NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)cc1 1866857091 CZLWSZLQQPLISJ-FQEVSTJZSA-N 531.660 2.383 30 10 KEEE C=CCN(CC=C)c1nc(NC(=O)c2ccc3c(c2)C(=O)N([C@H](C)CC)C3=O)n([C@@H]2CCS(=O)(=O)C2)n1 1870002138 CPRXAMMZRGHUJD-SJLPKXTDSA-N 526.619 2.463 30 10 KEEE CC(C)(C)OC(=O)N[C@@H](CO)CNS(=O)(=O)c1c(Cl)cc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2282489048 CLUBOEXEMAECDA-CYBMUJFWSA-N 525.260 2.457 30 10 KEEE CC(C)(C)OC(=O)N1CCS(=O)(=NS(=O)(=O)c2cccc(B3OC(C)(C)C(C)(C)O3)c2)CC1 2282862692 HBUXYRLGCZDMBF-UHFFFAOYSA-N 500.448 2.393 30 10 KEEE COC(=O)c1[nH]c(C)c(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC)c(OC)c2)c1C 103111644 ZUNKCYURBAHHON-HHUUSFLGSA-N 527.574 2.189 30 10 KEEE CCCCN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21 150419979 NNHTZEZMZYTUEK-XIFFEERXSA-N 652.770 2.309 30 10 KEEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H](N(C)c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 208072943 UJZVGSNZIKRAQJ-OALUTQOASA-N 503.453 2.362 30 10 KEEE COc1cc(C=NNc2nnc(SCC(=O)Nc3nc4ccccc4s3)n2N)cc([N+](=O)[O-])c1O 1084219348 FXXSFFQCJVDEQI-UHFFFAOYSA-N 515.537 2.401 30 10 KEEE COc1cccc(C=NNc2nc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n[nH]2)c1 1084568871 SVBNKNFBRUHZPF-UHFFFAOYSA-N 545.647 2.401 30 10 KEEE 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@@]1(C)O 1565536613 KYTWXIARANQMCA-PTTIFJBMSA-N 748.952 2.047 30 10 KEEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)OCCOc2ccccc2)cn1CCN1CCOCC1 1870328671 KCARJWIYFWPVSV-UHFFFAOYSA-N 511.619 2.356 30 10 KEEE COC(=O)c1ccc(/C=N/n2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)cc1 1874198931 AVWPARRQDDTBLN-BXNHQAKUSA-N 508.560 2.053 30 10 KEEE CN(CC1CCN(C(=O)CNS(=O)(=O)c2ccc(Br)cc2)CC1)c1ncccc1C#N 1891992385 MDISVEKFKPYSPW-UHFFFAOYSA-N 506.426 2.369 30 10 KEEE CC(C)(C)OC(=O)N1C[C@@H](CNS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)[C@@H](O)C1 2282308345 QDQSSIBDKPDBEU-OCCSQVGLSA-N 522.882 2.207 30 10 KEEE COC(=O)c1ccc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n2N)cc1 104457741 CTVRXRFQRCUZRI-WGOQTCKBSA-N 572.673 2.130 30 10 KEEE CC1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3nnc(N/N=C/c4cccc(O)c4)n3N)cc2)CC1 104458224 RJLOLGRKBYNTIM-AFUMVMLFSA-N 544.663 2.295 30 10 KEEE N#Cc1ccccc1NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1 1866648903 SWPFZQDXDPUCLL-ILBGXUMGSA-N 567.645 2.204 30 10 KEEE CC(=O)O[C@H](C)C=CC(=O)N[C@@H]1C[C@H](C)[C@H](CC=C(C)C=C[C@@H]2O[C@](C)(O)C[C@]3(CO3)[C@@H]2O)O[C@H]1C 2333311041 PJKVJJDQXZARCA-PLLXXUNNSA-N 507.624 2.312 30 10 KEEE Cc1ccc(N=c2ccc(=NCCNC(=O)[C@@H]3SCC(=O)N(C(C)C)[C@H]3c3ccc(C#N)cc3)[nH][nH]2)nc1 1891084700 ITQKFUMIGSHMHP-IZZNHLLZSA-N 530.658 2.261 30 10 KEEE CCNS(=O)(=O)c1ccc(NC(=O)CSc2nc(N/N=C/c3ccc(OC)c(OC)c3)n[nH]2)cc1 21039050 WJGFDJIEQIKKQT-WSDLNYQXSA-N 519.609 2.297 30 10 KEEE COc1ccccc1Cc1nnc(N2CCN(CC(=O)Nc3sc4c(c3C#N)CCC4)CC2)nc1O 1859431112 NPRLRHUECZOULH-UHFFFAOYSA-N 505.604 2.359 30 10 KEEE CSCC[C@@H](NC(=O)c1ccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1)C(=O)Nc1ccc(C#N)cc1 1866655278 KULLJCCQBPQQHN-LEWJYISDSA-N 535.669 2.009 30 10 KEEE C=CCN(CC=C)c1nc(NC(=O)/C=C/c2ccc(OC(C)=O)c(OC)c2)n([C@H]2CCS(=O)(=O)C2)n1 1870002039 AIHKIYKBKAZCSI-RQMBKDMJSA-N 515.592 2.402 30 10 KEEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccc(C(=O)OCC)cc2)cn1CCNC(C)=O 1870704395 YFIXRASLVKLJFM-UHFFFAOYSA-N 510.591 2.353 30 10 KEEE Cc1cc(O)c2c(c1)C(=O)[C@@]13C(=C(O)[C@@H]4[C@H](O)[C@H]1[C@@H]1[C@@H](O)[C@H]3C(O)=C3C(=O)c5c(O)cc(C)cc5C(=O)[C@@]341)C2=O 2080331106 OYNIPTDPTUSUAY-ZCGNRLGZSA-N 542.496 2.011 30 10 KEEE NC(=O)CSc1nnc(NC(=O)CSc2nnc(N/N=C/c3cc(Cl)cc(Cl)c3O)[nH]2)s1 104439611 UMNQGISTCFGTMI-QBROUFQSSA-N 534.436 2.423 30 10 KEEE COC(=O)[C@@H]1O[C@@H](Oc2c(Br)cc(C#N)cc2Br)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 108474103 MIVGLDQDRGFQPY-VAVNGKDRSA-N 593.177 2.155 30 10 KEEE CCCCCCCCCC[C@H](C)[C@@H]1OC(=O)[C@H](CO)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H](C(C)C)NC(=O)[C@H]1C 248196147 PVAWVKQDYYTSIE-DAMCVVMBSA-N 541.730 2.198 30 10 KEEE biogenic COc1ccc(N2NOC(=O)/C2=C/C(=NC(=O)c2ccccc2)C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc1 585673551 HREAJTHKPBMUDF-GQXSYGJMSA-N 553.575 2.451 30 10 KEEE CO[C@@H]1C[C@@H](O[C@@H]2CC[C@@]3(C=O)[C@@H]4CC[C@@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@H]4CC[C@@]3(O)C2)O[C@@H](C)[C@@H]1O 1076430882 XQCGNURMLWFQJR-SMLABAQISA-N 548.673 2.433 30 10 KEEE C[C@@]12CC/C(=N/OCC(=O)N[C@H](Cc3ccccc3)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 1565536077 KLVFPBQMCBMXDO-DQRAEJSVSA-N 582.694 2.397 30 10 KEEE C=CCOC(=O)[C@@H]1O[C@@H](OC(=O)CC2=C(C)/C(=C/c3ccc([S@](C)=O)cc3)c3ccc(F)cc32)[C@@H](O)[C@H](O)[C@@H]1O 1848435958 MYTGZSXIKWUBPU-TXRLIFCCSA-N 572.607 2.361 30 10 KEEE CCC[C@H](NC(=O)c1ccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1)C(=O)Nc1cccc(C#N)c1 1866647754 NNXRENWEVLWRRM-SFTDATJTSA-N 503.602 2.056 30 10 KEEE COc1ccccc1OCc1nnc(SCC(N)=O)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874289675 QNYQHDAWBBHZAO-AUEPDCJTSA-N 500.493 2.005 30 10 KEEE CC(C)(C)OC(=O)N[C@@H]1C[C@@]2(NS(=O)(=O)c3cscc3B3OC(C)(C)C(C)(C)O3)CO[C@H]1C2 2282870637 VOVKVDNLZLXBRK-WIEQDCTASA-N 500.448 2.150 30 10 KEEE CCCCCCCCCCCCOC[C@H](O)C[N@@+](C)(CCO)CCC[N@@+](C)(CCO)CCC[N+](C)(CCO)CCO 256078354 DKQKOHGIVPXDAL-RDUMUFLSSA-N 594.943 2.374 30 10 KEEE COc1ccc(CN2C(=O)c3ccc(C(=O)N[C@H](CO)C(=O)N[C@@H](C#N)c4ccc(C)cc4)cc3C2=O)cc1 1867458089 WXUQPJREESGONF-LOSJGSFVSA-N 526.549 2.272 30 10 KEEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCc3cnc[nH]3)c(CN(C)C)cc2=O)nc1C 1870323141 IRVUACQHPQKRJV-UHFFFAOYSA-N 500.581 2.001 30 10 KEEE CC(C)(C)OC(=O)N[C@H]1CC[S@](=O)(=NS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C1 2282836930 ACVDCUPTSNIEAS-PXTGODKCSA-N 521.492 2.037 30 10 KEEE CO[C@H]1CN(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C[C@@H]1NC(=O)OC(C)(C)C 2282883898 HISIBHXQXKKEDE-HOTGVXAUSA-N 502.464 2.101 30 10 KEEE CCN(CC)C(=O)CSc1nnc(CCOC)n1N=Cc1ccc(OCCN2CCOCC2)c(OC)c1 2331238702 OJCIJSFKNDJBPP-UHFFFAOYSA-N 534.683 2.029 30 10 KEEE COc1ccc(C(=O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@H]2OP(OCCC#N)N(C(C)C)C(C)C)cc1 97973823 CZLWLCDYSVZWAZ-BAVWUWSSSA-N 578.559 2.322 30 10 KEEE C=CCn1cc(OCC(=O)Nc2ccc(I)cc2C)c(=O)cc1CN1CC(O)C1 1870388218 MOCGDSRCEPAUDO-UHFFFAOYSA-N 509.344 2.141 30 10 KEEE CC(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)N2CCC(OCC#CCN3CCN(C(C)C)CC3)CC2)cc1 1891226668 JBHGULOPALMKEB-GDLZYMKVSA-N 587.787 2.225 30 10 KEEE COC(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)N2CCC[C@H](Oc3nccnc3C#N)C2)cc1 1892294427 LHBLMIQUDTWMJM-GHTZIAJQSA-N 528.591 2.140 30 10 KEEE COCCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1ccccc1 2297743610 MUGIADZICTZCON-JOCHJYFZSA-N 500.573 2.166 30 10 KEEE C#CCn1/c(=N\C(=O)[C@H]2CCCCN2S(=O)(=O)c2ccc(Cl)s2)sc2cc(S(N)(=O)=O)ccc21 101131491 SQGJABBUEQRKCC-DXPKEERLSA-N 559.116 2.369 30 10 KEEE COc1cc(C=NNc2nnc(SCC(=O)NC3C4CC5CC(C4)CC3C5)n2N)cc(OC)c1OC 1084156090 JVGXTENSKFEMTR-UHFFFAOYSA-N 515.640 2.497 30 10 KEEE Cc1ccc(N2C(=O)[C@@H]3[C@H](c4ccc(C#N)cc4)N[C@](CCCNC(N)=O)(C(=O)O)[C@@H]3C2=O)cc1Cl 1088616449 UOOKWRWJZLKXMJ-GBWYYYKWSA-N 509.950 2.242 30 10 KEEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1F 1862649462 YUNMSFJCUOHXTA-DEOSSOPVSA-N 530.549 2.125 30 10 KEEE CC(C)(NC(=O)c1ccc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1ccc(C#N)cc1 1866902135 FDAKLDGOANPOJD-QHCPKHFHSA-N 509.632 2.014 30 10 KEEE C=CCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21 101068510 AAHDNQSUGVIMRN-JGCGQSQUSA-N 620.728 2.459 30 10 KEEE COC(=O)c1ccc([C@@H]2/C(=C(/O)c3c(C)[nH]c(C(=O)OC)c3C)C(=O)C(=O)N2CCCN2CCOCC2)cc1 102490438 MPSYLGVZAKYBHO-KXNAUXDSSA-N 539.585 2.349 30 10 KEEE 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](CO)C(=O)O)C(C)C)CC[C@@]4(C)[C@H]3CC[C@]21C 1565535724 BMCVYNOMKBSIRU-ZWOJHQNCSA-N 571.715 2.389 30 10 KEEE C#CCOc1cn(CCc2ccc(S(N)(=O)=O)cc2)c(CN2CCN(Cc3ccccc3)CC2)cc1=O 1870562410 DZTXLXDLINHZHE-UHFFFAOYSA-N 520.655 2.068 30 10 KEEE C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)N3CCC(OCC#CCN4CCN(C)CC4)CC3)cc2)C1 1890889243 ANNOTQSLMINZGI-PSWAGMNNSA-N 530.735 2.225 30 10 KEEE CC(C)(C)OC(=O)NC[C@@H]1C[C@@H](NS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CCO1 2282496302 YPKBSERNTXTECO-GJZGRUSLSA-N 502.464 2.398 30 10 KEEE CC(C)(C)OC(=O)N[C@](C)(CO)CNS(=O)(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1 2282499443 PFNSEBABZBJGRE-NRFANRHFSA-N 504.842 2.193 30 10 KEEE CO[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1NS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)sc1C 2282836417 JTGQHSZCIQJJCX-CABCVRRESA-N 502.464 2.268 30 10 KEEE Cc1cccc(OC[C@H](O)Cn2c(N/N=C/c3c(F)cccc3Cl)nc3c2c(=O)n(C)c(=O)n3C)c1 33667771 GMCHTHUFVORYEV-VNNUCYRFSA-N 514.945 2.421 30 10 KEEE C/C(=C\[C@H](O)[C@H]1OC1(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[C@]12C 257506981 OUICDHFBMJCDTL-XHCUXUDRSA-N 652.866 2.283 30 10 KEEE endogenous,in-man CN(C)c1ccc(-c2ccnc(N[C@@H]3CO[C@@H]4[C@H](NS(=O)(=O)c5ccccc5C#N)CO[C@H]34)n2)cc1 1616129827 LOOFYTUJWWDWRP-LUGTWXOSSA-N 506.588 2.006 30 10 KEEE CCCCCCCCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(O)cc1O 1865721783 BHSPNMHJISLDPQ-LJQANCHMSA-N 500.596 2.447 30 10 KEEE COc1cc(/C=N/Nc2cnn([C@H]3CCS(=O)(=O)C3)c(=O)c2Br)cc(Cl)c1OC 1873527164 NORGCHIVPNRDTF-QPVSSGOPSA-N 505.778 2.482 30 10 KEEE CCN1CCN(CC#CCOC2CCN(C(=O)[C@@H]3SCC(=O)N(C4CC4)[C@@H]3c3ccc(OC)cc3)CC2)CC1 1890648486 AFEUTRJCNQMOSS-FQLXRVMXSA-N 554.757 2.491 30 10 KEEE CC1=C[C@@H]2O[C@H]3C[C@@H]4OC(=O)/C=C\C=C/C(=O)OCC[C@H](C)[C@H](O)C(=O)OC[C@@]2(CC1)[C@@]4(C)[C@@]31CO1 2081012390 NLUGUZJQJYVUHS-XMFDIAGBSA-N 502.560 2.171 30 10 KEEE CC1(C)OB(c2scnc2CS(=O)(=O)N2C[C@H]3C[C@H]2[C@@H]3NC(=O)OCc2ccccc2)OC1(C)C 2267474710 ZKYOYZDNCZYZPD-NZSAHSFTSA-N 519.454 2.271 30 10 KEEE Cc1nc(S(=O)(=O)N[C@@H]2CCCN(C(=O)OCc3ccccc3)C2)c(B2OC(C)(C)C(C)(C)O2)n1C 2282837217 CFJXEKVTDMKIRI-LJQANCHMSA-N 518.445 2.107 30 10 KEEE Cc1nnc(CN2CCN(C(=O)CSc3nnc(NN=C(Cc4ccccc4)Cc4ccccc4)n3N)CC2)o1 104459624 AKNWWKNEUTUFDR-UHFFFAOYSA-N 560.688 2.373 30 10 KEEE COCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccccc1F 111281591 ZFHIRBNKKDDTIF-VFJWVMJUSA-N 518.563 2.305 30 10 KEEE CCOC(=O)N1CCC(NC(=O)NS(=O)(=O)c2ccc(CNC(=O)c3cccc(C#N)c3)cc2)CC1 1858651326 NBGAJXQJZVMMTI-UHFFFAOYSA-N 513.576 2.097 30 10 KEEE N#Cc1cccc(C(=O)NCc2ccc(S(=O)(=O)NC(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)cc2)c1 1858678361 PWZZBUBHESRIHX-UHFFFAOYSA-N 522.495 2.395 30 10 KEEE C=CCN1C(=O)C(C)(C)COc2ccc(NC(=O)c3cc4c(=O)n(C)c(=O)n(C)c4n3CCCOC)cc21 1890972246 KWABMVBYJCKHKY-UHFFFAOYSA-N 523.590 2.265 30 10 KEEE CC(C)(C)OC(=O)NC[C@@H]1C[C@H](O)CN1S(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2282831179 GFCULCCBAHJLPS-STQMWFEESA-N 522.882 2.349 30 10 KEEE COC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282852079 KWQREPPBHQTXBS-INIZCTEOSA-N 502.464 2.304 30 10 KEEE O=C(CSc1n[nH]c(N/N=C/c2ccccc2F)n1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 20833314 AOLHJKVRNFICAB-YDZHTSKRSA-N 519.584 2.142 30 10 KEEE C#CCn1c(=NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2)sc2cc(S(N)(=O)=O)ccc21 254400176 QCDZNIUVQDAWHD-CALCHBBNSA-N 546.696 2.391 30 10 KEEE CCOC(=O)c1ccc(N2C[C@H](C(=O)Nc3c(C#N)nnn3-c3ccc(OC)c(OC)c3)CC2=O)cc1 1870151072 LDNNQSNZZGHCSU-MRXNPFEDSA-N 504.503 2.324 30 10 KEEE CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]3CC=C4[C@H](C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)C4(C)C)[C@@]3(C)C(=O)C[C@@]12C 2069667000 VDBSGEAWBANKNK-QKSKPSPESA-N 706.870 2.145 30 10 KEEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)[C@@H]2COC[C@H]21 2282856262 PWZFSYUHIXOAJN-HUUCEWRRSA-N 500.448 2.056 30 10 KEEE C=C[C@@]1(C)CC(=O)[C@]2(O)[C@](C)(O1)[C@@H](OC(C)=O)[C@@H](OC(=O)CCN(C)C)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C 8036043 RSOZZQTUMVBTMR-RBRFWQPISA-N 509.640 2.023 30 10 KEEE COC(=O)[C@@]12Oc3ccc(-c4ccc5c(c4O)C(=O)C4=C(O)C[C@H](C)[C@@H](O)[C@]4(C(=O)OC)O5)c(O)c3C(=O)C1=C(O)C[C@H](C)[C@H]2O 150347858 DRYDKQOPVBDZMQ-OCHURCMPSA-N 638.578 2.164 30 10 KEEE biogenic,in-vitro C=C(C)[C@H]1CC[C@@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@H]4[C@]5(C)CC[C@@H](O[C@@H]6OC[C@@H](O[C@H]7O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)[C@@H](O)[C@H]6O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@@H]6O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12 253590417 WOOPUJXMROOOPP-OIPHPTBYSA-N 897.109 2.229 30 10 KEEE CC(=O)[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 504783282 WHWHVMRMOGUQKX-PXHFWIMGSA-N 531.650 2.477 30 10 KEEE COc1ccc2nc(NC(=O)CSc3n[nH]c(NN=Cc4c(C)nn(CCO)c4C)n3)sc2c1 1084051716 CDIWJUGWWOEBJA-UHFFFAOYSA-N 501.598 2.405 30 10 KEEE COc1cc([C@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2CCO)ccc1OCCN1CCOCC1 1862425053 OKQKQJSRQHWKQD-QHCPKHFHSA-N 518.513 2.255 30 10 KEEE COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H](C)O)[C@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1OC 1862578845 PMQQXBJDEYIAKC-GTJPDFRWSA-N 500.460 2.342 30 10 KEEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1OC 1863854715 APJRPCHBCQACND-SANMLTNESA-N 556.612 2.384 30 10 KEEE C=CCN(CC=C)C(=O)[C@](C)(CC)NC(=O)c1ccc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1 1868812121 NNJVQXRWCVCUSH-OZXSUGGESA-N 502.681 2.095 30 10 KEEE COc1ccc(CCN2C[C@@H](C(=O)Nc3c(C#N)nnn3-c3cccc(N(C)C)c3)CC2=O)cc1OC 1870149675 NGMPKOOBWXFUAQ-SFHVURJKSA-N 503.563 2.252 30 10 KEEE CCOc1cc(/C=N/n2c(SCC(N)=O)nnc2[C@H]2CC(=O)N(c3ccc(OC)cc3)C2)ccc1O 1874199042 DATASGVDDMSKQJ-NXUGVVLJSA-N 510.576 2.371 30 10 KEEE C=CCN1C(=O)N[C@H](c2cccc(Cl)c2)C2=C1CN(CC(=O)N1CCC[C@@H](C(=O)OCC)C1)C2=O 34792188 VUDHBFBESKENAU-VGOFRKELSA-N 500.983 2.490 30 10 KEEE CCN1C(=O)[C@]2(C(C(=O)c3cccc(S(=O)(=O)N(C)C)c3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21 101075643 KFFRNXDUSBYNBJ-DNOBIOAJSA-N 539.610 2.215 30 10 KEEE O=C(CCSc1nnc(N/N=C/c2cccc(O)c2)[nH]1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 104453358 YTPPWRXGJZPREK-HZHRSRAPSA-N 531.620 2.098 30 10 KEEE C#C[C@H](CO)NC(=O)c1cc(I)cc(I)c1I 718194566 YYSZXAZWWRZOOQ-SSDOTTSWSA-N 566.902 2.224 30 10 KEEE COc1cc([C@@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCN(C)C)ccc1OCCN1CCOCC1 1862604910 YFNQPDKADOWGKA-RUZDIDTESA-N 525.602 2.252 30 10 KEEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCc2ccc(Cl)cc2)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865714923 URYYBPPHDQPXKS-HXUWFJFHSA-N 522.989 2.356 30 10 KEEE Cc1ccc([C@H](C#N)NC(=O)CNC(=O)c2ccc3c(c2)C(=O)N([C@H](Cc2ccccc2)C(=O)O)C3=O)cc1 1867615432 XMVZWGAPLKQIAX-BJKOFHAPSA-N 524.533 2.398 30 10 KEEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)OC(C)C)cn1CCc1ccc(S(N)(=O)=O)cc1 1870480940 JRFOIDRMZFPDQU-UHFFFAOYSA-N 503.621 2.243 30 10 KEEE NC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=Cc2ccc(Br)o2)CC1 1084501342 REUGZWHBUIYIBT-UHFFFAOYSA-N 500.331 2.282 30 10 KEEE C=C(C)[C@@H]1CC[C@@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12 1848436789 WOOPUJXMROOOPP-QNDYVUKUSA-N 897.109 2.229 30 10 KEEE C=CCn1c(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc2c(NCCN3CCOCC3)ncnc21 1875227955 SEYLRRXHYKUIAE-UHFFFAOYSA-N 520.594 2.232 30 10 KEEE CC(=O)N[C@@H]1[C@H](Oc2ccc(C(=O)C=Cc3ccco3)cc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 2297478056 OQUGHBWMRWLNMR-UDLFFNGBSA-N 543.525 2.211 30 10 KEEE COc1ccc(Cc2nnc(SCC(N)=O)n2N=Cc2cc(OC)c(OC)c(OC)c2)cc1OC 2326740175 CWGGHGXRYHQGDO-UHFFFAOYSA-N 501.565 2.372 30 10 KEEE Cc1ccc(S(=O)(=O)/N=C(/CN2CCOCC2)N2CCN(S(=O)(=O)c3ccc(C)cc3)[C@H]2C)cc1 27570505 KSAJONOSDVKJGJ-VHAJSEAWSA-N 520.677 2.075 30 10 KEEE O=[N+]([O-])c1ccc(COc2ccc(C=NNc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1 254392514 OLLSNGZOBPFNKE-UHFFFAOYSA-N 520.550 2.478 30 10 KEEE CSc1cccc(NC(=S)NN=C2C(=O)N(C)c3ccc(S(=O)(=O)N4CCOCC4)cc32)c1 254820229 ZQDIKQRZVZFAKO-UHFFFAOYSA-N 505.647 2.097 30 10 KEEE Cc1cc(O)c2c(c1)C(=O)[C@@]13C(=C(O)[C@H]4[C@@H](O)[C@H]1[C@H]1[C@@H](O)[C@H]3C(O)=C3C(=O)c5c(O)cc(C)cc5C(=O)[C@@]341)C2=O 1078028575 OYNIPTDPTUSUAY-WOKSHTMUSA-N 542.496 2.011 30 10 KEEE COc1cc([C@@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCN2CCOCC2)ccc1OCCN1CCOCC1 1863938248 UDWIJPJTUWGAOY-HHHXNRCGSA-N 567.639 2.022 30 10 KEEE Cc1ccc([C@H](C#N)NC(=O)CNC(=O)c2ccc3c(c2)C(=O)N([C@@H](Cc2ccccc2)C(=O)O)C3=O)cc1 1867615435 XMVZWGAPLKQIAX-ZEQRLZLVSA-N 524.533 2.398 30 10 KEEE CC(C)OC(=O)c1ccc(Cn2nnc(C#N)c2NC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1 1870112180 RWAWJSQGLUSOKX-UHFFFAOYSA-N 531.485 2.296 30 10 KEEE COc1ccc(N2C[C@H](c3nnc(SCC(N)=O)n3/N=C/c3cc(OC)ccc3OC)CC2=O)cc1 1874199225 IYWOTCHWNFCSQB-QAYGKXGKSA-N 510.576 2.284 30 10 KEEE COCCn1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)[nH]2)cn1 253576195 VNJHXRNLPXAXIA-ZMOGYAJESA-N 561.694 2.245 30 10 KEEE O=C(CSc1n[nH]c(NN=Cc2cc(Br)cc(Br)c2O)n1)Nc1nc[nH]n1 1084227988 USVMNOJMWKBQIO-UHFFFAOYSA-N 517.167 2.330 30 10 KEEE COc1cccc(-c2cc(=C3C=CC(=N)C=C3)nc3c2=C(N)C(/C(O)=C2/C(=O)ONN2c2ccc(C)cc2)=[S+]3)c1 1086016585 YCIXSEGVFZYIFL-UHFFFAOYSA-O 550.620 2.309 30 10 KEEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCNC=O)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1C 1863904307 SRGZVIGUIJKDSJ-MHZLTWQESA-N 567.639 2.438 30 10 KEEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccc(O)c(O)c2)cc1 1863962274 ACLKAYAZBXLEAK-JOCHJYFZSA-N 539.522 2.474 30 10 KEEE C=CCN(CC=C)c1nc(NC(=O)CNC(=O)c2ccc(Cl)cc2Cl)n([C@@H]2CCS(=O)(=O)C2)n1 1870002604 QRWXIFCJYJYSPY-OAHLLOKOSA-N 527.434 2.491 30 10 KEEE Cc1nc(SCc2cc(=O)c(OCC(=O)NCCCO)cn2CCCN(C)C)c(C#N)c(C)c1C 1870234553 FBWCDIBFGFQUFV-UHFFFAOYSA-N 501.653 2.162 30 10 KEEE C=CCn1cc(OCC(=O)Nc2nc(C)c(C(C)=O)s2)c(=O)cc1CN1CCN(C(=O)OCC)CC1 1870585008 MWNVLVLXGKRSDS-UHFFFAOYSA-N 517.608 2.293 30 10 KEEE CCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCC(OCC#CCN3CCN(C(C)C)CC3)CC2)cc1 1890975401 WNSJRWNEYDQSFQ-UHFFFAOYSA-N 518.724 2.368 30 10 KEEE COc1cc(C=CC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)ccc1OCC#N 2042437990 FYGQSGBOGLZNNJ-UHFFFAOYSA-N 533.990 2.340 30 10 KEEE CC(C)(C)OC(=O)NCCc1nc(=NS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)s[nH]1 2282342128 CNILUNIANHCWGP-UHFFFAOYSA-N 516.476 2.189 30 10 KEEE C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C=NCCN3CCOCC3)[C@]1(O)CC[C@H]2C1=CC(=O)OC1 2297638668 BKFYIZLRTHFTNH-PRPQPYBXSA-N 516.679 2.102 30 10 KEEE CO/N=C(/C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)OCOC(=O)C(C)(C)C)C(/C=C\c3scnc3C)=CS[C@H]12)c1csc(N)n1 1848434644 YVQSNEJXCGJZHO-AUEYPVESSA-N 620.735 2.297 30 10 KEEE COc1cccc(C(=O)C2=C(O)C(=O)N(C[C@H](C)O)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)c1 1862710734 CITDCZIMDDXEJV-AVRWGWEMSA-N 526.586 2.374 30 10 KEEE Cc1cc(N2CCOCC2)nc(N2CCN(C(=O)[C@@H]3SCC(=O)N(C(C)C)[C@H]3c3ccc(C#N)cc3)CC2)n1 1890710482 PSSLGZYZMUIFNT-IZZNHLLZSA-N 549.701 2.236 30 10 KEEE CCCCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCOC)c2ccccc21 101068027 FLPRIYLNIXIFJA-MHZLTWQESA-N 541.626 2.463 30 10 KEEE CC(=O)Nc1ccc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N3CCN(CCO)CC3)C2=O)cc1 526695378 XLEFNCHLMXBGJP-UHFFFAOYSA-N 520.615 2.016 30 10 KEEE CC[C@@H]1C[C@@H]2C[C@H]3[C@H](C(=O)C[C@H]4C=CC(O)=C5C(=O)N[C@@H](C5=O)[C@@H](O)CCNC(=O)C=CC[C@H]43)[C@H]2[C@H]1C 1616183726 GXFBXYRIFPTSTH-ISPQLXFYSA-N 510.631 2.389 30 10 KEEE biogenic COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1C 1862412273 AJGPMCWDGBTXQB-VWLOTQADSA-N 526.586 2.294 30 10 KEEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)N(C)C[C@@H]2CCCO2)cn1CCCN1CCCC1=O 1870551196 YFFFXOQZVYAQQV-QHCPKHFHSA-N 500.640 2.051 30 10 KEEE C=CCN=c1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)[nH]c(=Nc2cc(NC(C)=O)ccc2C)[nH]1 1871622329 LIVMSNMWGJGJEC-UHFFFAOYSA-N 516.606 2.375 30 10 KEEE CC(C)(C)OC(=O)NC[C@@H]1CN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CCCO1 2282338120 PBNXCAXRJOZCNC-MRXNPFEDSA-N 502.464 2.352 30 10 KEEE CC(C)(C)OC(=O)N1CCS(=O)(=NS(=O)(=O)c2ccccc2B2OC(C)(C)C(C)(C)O2)CC1 2282422799 GROIGOYLVKISHN-UHFFFAOYSA-N 500.448 2.393 30 10 KEEE C=CCO[C@@H]1[C@H]([C@H](O)Cn2c(=O)n(C[C@H](O)[C@@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@@H]3OCC=C)c3cc(Cl)ccc32)O[C@H]2OC(C)(C)O[C@@H]21 252602473 FIYOIALWOJMLKG-JMDHTSMZSA-N 653.125 2.073 30 10 KEEE C=CCn1cc(OCC(=O)OCCOc2ccccc2)c(=O)cc1CN1CCN(c2ncccn2)CC1 1870329036 ZZPIPTPJPPPJME-UHFFFAOYSA-N 505.575 2.148 30 10 KEEE Cc1nn(CCO)c(C)c1/C=N/Nc1nc(SCC(=O)Nc2nnc(SCC(C)C)s2)n[nH]1 59887924 HLFRNYKLYZQWEW-FBCYGCLPSA-N 510.675 2.387 30 10 KEEE [N-]=[N+]=Nc1ccc([N+](=O)[O-])c(C(=O)O[C@@H]2[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O[C@@H](n3c(N=[N+]=[N-])nc4c(N)ncnc43)[C@@H]2O)c1 195770607 WQKDGRLVQXNEBZ-SDBHATRESA-N 738.313 2.028 30 10 KEEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H]1CCCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 215685887 GRASKTJDKGBBRA-OALUTQOASA-N 503.453 2.410 30 10 KEEE CCc1cccc(CC)c1N1C[C@H](C(=O)Nc2c(C#N)nnn2-c2ccc3c(c2)C(=O)N(C)C3=O)CC1=O 1870151308 RVUPVLWZHWPSNV-QGZVFWFLSA-N 511.542 2.481 30 10 KEEE C=CCOc1cn(CCN2CCOCC2)c(CNc2ccc(C(=O)NCCN(CC)CC)cc2)cc1=O 1870808865 DGGIEWZCDYVXKU-UHFFFAOYSA-N 511.667 2.429 30 10 KEEE COC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cc(OC)ccc2OC)c1C 2296079082 BSNCVOJKEWBKBG-QHCPKHFHSA-N 527.574 2.189 30 10 KEEE Cc1ccccc1-n1c(=C(C#N)C(=O)NCCN2CCOCC2)sc(=Cc2ccccc2C(F)(F)F)c1=O 254850515 BCJXBRWNXUXTGM-UHFFFAOYSA-N 542.583 2.178 30 10 KEEE COc1ccc(C)cc1N1C(=O)C(Sc2nc(C)cc(C)c2C#N)=C(N2CCN(CCO)CC2)C1=O 526696000 JZNAEZOMPZYZFW-UHFFFAOYSA-N 507.616 2.374 30 10 KEEE COC(=O)[C@@H]1O[C@@H](Oc2ccc([C@H](C#N)C3(O)CCCCC3)cc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 1848435574 NYWMHDNYLGDOGH-RLKHCHHESA-N 547.557 2.061 30 10 KEEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCN(c3cncc(-c4ccnn4C)n3)CC2)[C@H]1c1ccc(C#N)cc1 1891555825 SUTWNSDHWOAZPE-FTJBHMTQSA-N 530.658 2.491 30 10 KEEE CC(C)C1=CC(=O)[C@@](C)([C@@H]2[C@H](O)C[C@@]3(C)[C@@H]4CC=C5[C@H](CC[C@@H](O[C@@H]6OC[C@@H](O)[C@@H](O)[C@@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@H](O)[C@H]6O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O1 2080137121 WPXIIGGPWPYUSJ-HRPWXXCISA-N 762.934 2.315 30 10 KEEE CC(C)(C)OC(=O)N[C@@H]1COC[C@H]1NS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2267360154 RZFHWKHBYVLZIX-CHWSQXEVSA-N 508.855 2.271 30 10 KEEE COc1ccc([C@@H]2C(=C(O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCN2CCOCC2)cc1OC 2296098856 JUKGRZNDLHPCIG-XMMPIXPASA-N 506.559 2.414 30 10 KEEE NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(N/N=C/c3ccc(Br)cc3)n2)cc1 20833728 YOLQAXQKPQGZSE-AWQFTUOYSA-N 510.399 2.391 30 10 KEEE Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(C#N)CC2)C(C)(C)C)c(O)c1 1857789234 CYGJTSQYQJKNCE-XQBPLPMBSA-N 539.658 2.237 30 10 KEEE C=CCNS(=O)(=O)c1ccc2nc(NC(=O)[C@@H](CCC(N)=O)NC(=O)OCc3ccccc3)sc2c1 1866117669 ZGHWBNQTXMJYKQ-GOSISDBHSA-N 531.616 2.260 30 10 KEEE CC(C)(C)OC(=O)NC[C@@H]1C[C@H](CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CO1 2282347851 DERFWEXINSMPQU-CABCVRRESA-N 502.464 2.255 30 10 KEEE CSCC[C@@H](NC(=O)c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1)C(=O)Nc1cccc(C#N)c1 1866653891 AYKMSGPMTWZWQU-NHCUHLMSSA-N 535.669 2.009 30 10 KEEE CC(C)(C)OC(=O)NCC[S@](C)(=O)=NS(=O)(=O)Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1 2282495378 LQFXXGDCBGAOPB-YTTGMZPUSA-N 502.464 2.438 30 10 KEEE COC(=O)C(C)=C1C(=O)[C@H](O)[C@]2(C)C3=C(C[C@@H]4[C@]5(OC(=O)C6=C5C[C@@H]5[C@]4(C)[C@H]4C[C@H]4[C@@]5(O)COC(=O)C(C)=CCOC(=O)CCC(=O)OC6)[C@H]13)[C@@H]1C[C@H]12 2333290807 NCEFZVURTXZBJM-ALBJQYBSSA-N 732.779 2.377 30 10 KEEE COc1cc(C=NNS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)ccc1OCC(=O)N1C[C@H](C)O[C@@H](C)C1 254820667 VYJITHCCHLDXSE-IRXDYDNUSA-N 520.564 2.239 30 10 KEEE CO[C@@H]1[C@@H](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 575231195 ACTOXUHEUCPTEW-RUVZCONRSA-N 843.065 2.325 30 10 KEEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC[C@@H]1COCCN1C(=O)OC(C)(C)C 2282324854 VPPDCBGRTYDYDJ-OAHLLOKOSA-N 502.464 2.270 30 10 KEEE CC(=NNc1nc(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n[nH]1)c1cccnc1 1084462700 DBKWADRBNYRVEB-UHFFFAOYSA-N 530.636 2.178 30 10 KEEE COc1ccc(OC)c(Cc2nnc(N3CCN([C@@H](C)C(=O)Nc4ccc(C#N)cc4)CC3)nc2O)c1 1859429607 IPICUBKKGMIMMU-KRWDZBQOSA-N 503.563 2.206 30 10 KEEE C=CCN(CC=C)C(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(OCCCC)c(OC)c1 1865729657 RZUAQECKWYJQMB-HXUWFJFHSA-N 510.591 2.167 30 10 KEEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)CC1 1890900393 GTFZVRWSWKITNW-UHFFFAOYSA-N 516.708 2.122 30 10 KEEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)C3CCN(S(=O)(=O)c4ccccc4)CC3)CC2)CC1 1890925577 XPPIFYACDGOCKY-UHFFFAOYSA-N 530.735 2.124 30 10 KEEE C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(Br)[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)[C@@H](O)CC(=O)O 1933263510 UBYHSGJSOSEOKS-FFOMJWRMSA-N 511.409 2.164 30 10 KEEE Cc1nc(S(=O)(=O)N2CCC[C@H](NC(=O)OCc3ccccc3)C2)c(B2OC(C)(C)C(C)(C)O2)n1C 2296002760 IBHPZWFNIHNQSS-IBGZPJMESA-N 518.445 2.107 30 10 KEEE CCCN1C(=O)[C@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21 101075702 LIYUSTCGKXXQIL-URAOTHONSA-N 595.674 2.376 30 10 KEEE CC(C)NC(=O)CN1CCN(C(=O)CSc2nnc(N/N=C/c3cc(Cl)cc(Cl)c3O)[nH]2)CC1 253578646 YPKRFXLKLSMFFS-NUGSKGIGSA-N 529.454 2.024 30 10 KEEE CC(=NN=Cc1cc(I)cc(I)c1O)c1nnn(-c2nonc2N)c1C 254498012 IZAORTVFUQBFLK-UHFFFAOYSA-N 578.112 2.299 30 10 KEEE C[C@H]1O[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)C[C@H](O)[C@@H]1O 504537455 IBMQXPXDNMNOFQ-ZBSBZEOUSA-N 549.661 2.040 30 10 KEEE COc1ccc(/C=N\Nc2nc3c(c(O)nc(=O)n3C)n2C[C@@H](O)COc2ccccc2Cl)cc1OC 606630250 OSHHAJTXZROBHU-BDZKWNCRSA-N 528.953 2.392 30 10 KEEE CSCC[C@H](NC(=O)[C@H](C)NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3C(=O)C[C@]21C)C(=O)O 1565535737 CSXOSSFEQCYOIV-YEPCOAALSA-N 662.802 2.148 30 10 KEEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc2c(c1)OCCO2)c1ccc2c(c1)OCCO2 1862610349 IJBKFOPVUDXTQL-XMMPIXPASA-N 508.527 2.140 30 10 KEEE COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1O 1862633677 FGSMLXMBKUZWGM-QHCPKHFHSA-N 526.542 2.439 30 10 KEEE COc1ccc(Cn2nnc(C#N)c2NC(=O)[C@H]2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2)cc1F 1870108832 AFVIRSZMFXUCBA-SFHVURJKSA-N 522.537 2.393 30 10 KEEE N#Cc1nnn(Cc2cc(Cl)cc3c2OCOC3)c1NC(=O)c1ccc(N2C[C@H](C(=O)O)CC2=O)cc1 1870109597 ZLGZQHHBAFYACN-OAHLLOKOSA-N 522.905 2.408 30 10 KEEE C=CCOC(=O)c1sc(NC(=O)COc2nonc2C(=O)Nc2ccc(NC(C)=O)cc2)nc1C 1872691426 FJYDJKKBRGOJQX-UHFFFAOYSA-N 500.493 2.406 30 10 KEEE C=CCn1c(C(=O)Nc2ccc3c(c2)C(=O)N(C)C3=O)cc2c(NCCCN3CCOCC3)ncnc21 1873621363 XFPUYBMYFJOHBC-UHFFFAOYSA-N 503.563 2.230 30 10 KEEE CC(C)(C)OC(=O)N[C@@H]1C[C@@]2(NS(=O)(=O)c3cc(B4OC(C)(C)C(C)(C)O4)cs3)CO[C@H]1C2 2282328612 ABUZBZBRIKJVCK-WIEQDCTASA-N 500.448 2.150 30 10 KEEE CCO[C@@H]1C[C@@H](NC(=O)OC(C)(C)C)[C@@H]1NS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282848720 QXXCKSJECBODNZ-INMHGKMJSA-N 502.464 2.396 30 10 KEEE CC(C)(C)OC(=O)N1CCO[C@@](C)(CNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282851918 JCONRQIPBSPTFS-NRFANRHFSA-N 502.464 2.352 30 10 KEEE CCCCn1c(N2CCOCC2)c(C=C2SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314460790 YLZXEQZELPJXOE-INIZCTEOSA-N 536.701 2.053 30 10 KEEE COc1cc(C=NNc2cnn([C@H]3CCS(=O)(=O)C3)c(=O)c2Br)cc(Br)c1O 2322660185 UZUUYAPFYBMIPA-JTQLQIEISA-N 536.202 2.288 30 10 KEEE COc1cc(/C=N/Nc2nnc(SCC(=O)NC3C4CC5CC(C4)CC3C5)n2N)cc(OC)c1OC 20919454 JVGXTENSKFEMTR-KBKYJPHKSA-N 515.640 2.497 30 10 KEEE C#CCOC[C@H](O)CN(CCN1CCOCC1)Cc1nc2scc(-c3ccc(C)cc3C)c2c(=O)[nH]1 36207955 CQOBCJOSBUFTQT-OAQYLSRUSA-N 510.660 2.413 30 10 KEEE N#C[C@@H](c1cccs1)N1CCC(C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N2CCC(C(N)=O)CC2)CC1 1868783996 VILAVRMHEXPEFD-PKTZIBPZSA-N 523.659 2.182 30 10 KEEE N#Cc1c(NC(=O)COc2cn(CCO)c(CN(CCO)Cc3ccccc3)cc2=O)sc2c1CCC2 1870324626 SRPCIVLNBIZMFA-UHFFFAOYSA-N 522.627 2.274 30 10 KEEE CCN1CCN(CC#CCOC2CCN(C(=O)C[C@@H]3CSc4nc5c(cnn5-c5ccccc5)c(=O)n43)CC2)CC1 1891290189 WOFXTQHKXVBCDH-XMMPIXPASA-N 575.739 2.268 30 10 KEEE C=CCNS(=O)(=O)c1cc(C(=O)N[C@@H]2CCCN(C(=O)[C@@H](CC=C)NC(=O)OC(C)(C)C)C2)ccc1F 2079437219 HNGKKVIRVPSCCL-UYAOXDASSA-N 538.642 2.480 30 10 KEEE CC(C)(C)OC(=O)N1CCN(NS(=O)(=O)c2c(Cl)cccc2B2OC(C)(C)C(C)(C)O2)CC1 2282497686 TXWNUNLUCAQGFO-UHFFFAOYSA-N 501.842 2.385 30 10 KEEE CON([C@H]1CCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2282506351 QYKDXKPKPSSVPT-AWEZNQCLSA-N 503.452 2.145 30 10 KEEE C[C@@H](C1CN(C(=O)OC(C)(C)C)C1)N(C)S(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2282842473 YTWJJCUTDRXNEG-AWEZNQCLSA-N 501.480 2.459 30 10 KEEE CCOc1cc(C=Nn2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)ccc1O 2325880749 DATASGVDDMSKQJ-MRXNPFEDSA-N 510.576 2.371 30 10 KEEE C=CCN1C(=O)C(=c2sc3n(c2=O)[C@@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OC)=C(C)N=3)c2ccccc21 254853443 RLFFVAITUYTJJO-DEOSSOPVSA-N 559.600 2.245 30 10 KEEE COc1ccc(Br)cc1C=NNc1nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n[nH]1 1084141800 IJXXEYIEKTVBPU-UHFFFAOYSA-N 540.425 2.400 30 10 KEEE 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](N(C)C)[C@H]1O 1848438324 SUBWVHAACKTENX-JLMZGFPLSA-N 698.895 2.054 30 10 KEEE COc1cc(Br)cc(/C=N/Nc2cnn([C@@H]3CCS(=O)(=O)C3)c(=O)c2Cl)c1OC 1873529727 YBFIEWSFEHMPNW-WCRSTISQSA-N 505.778 2.482 30 10 KEEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1C(=O)NCCN(OCc1ccccc1)C(=O)OC(C)(C)C 2243397449 BKFBRCUKURXPAH-UHFFFAOYSA-N 501.393 2.213 30 10 KEEE CN(CC1(O)CN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2287329436 YYDIXSRBQGOBGR-UHFFFAOYSA-N 522.882 2.303 30 10 KEEE Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@]3(COS(=O)(=O)c4ccc(C)cc4)OC(C)(C)O[C@H]3[C@H]2O)cc1 105286020 RWMGKKKBAWACGX-VVSUKSJXSA-N 528.601 2.022 30 10 KEEE COc1cc(/C=N\Nc2nc3c(c(O)nc(=O)n3C)n2C[C@@H](O)COc2ccccc2Cl)ccc1O 606630545 VAKSZWOYHDHRRB-NVRSIZJSSA-N 514.926 2.089 30 10 KEEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CCO[C@H](CNC(=O)OC(C)(C)C)C1 2282312110 RBPRPUXZDXOQBN-OAHLLOKOSA-N 502.464 2.270 30 10 KEEE CN(C[C@H]1CN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CCO1)C(=O)OC(C)(C)C 2282333352 NJYPDGBPCLAPJO-HNNXBMFYSA-N 502.464 2.304 30 10 KEEE CN(C[C@H]1CCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2282498577 GQTSNHDXDLXYBJ-OAHLLOKOSA-N 501.480 2.461 30 10 KEEE CCCn1c(N2C[C@H](C)O[C@H](C)C2)c(C=C2SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314458991 CZCADNOIYGRQAQ-UXLLHSPISA-N 550.728 2.440 30 10 KEEE O=C1C(=NNc2cc(S(=O)(=O)O)ccc2O)C(S(=O)(=O)O)=Cc2c1ccc(Nc1nc(Cl)nc(Cl)n1)c2S(=O)(=O)O 255977174 HQMSKMXOEUOHKQ-UHFFFAOYSA-N 667.443 2.014 30 10 KEEE CCN(CCO)Cc1cc(=O)c(OCC(=O)Nc2sc3c(c2C#N)CCC3)cn1CCc1cnc[nH]1 1870324386 IYQJXMBGZVVARA-UHFFFAOYSA-N 510.620 2.068 30 10 KEEE C#CCNC(=O)[C@H](C)S(=O)(=O)C(C)(C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 1882493957 GRKNJHZSSJNHAQ-AOMKIAJQSA-N 512.584 2.310 30 10 KEEE C[C@@H](CC(=O)C[C@@](C)(O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)[C@H](O)[C@@]12C)[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C[C@H]3O)C(=O)O 2085667571 HHCQRNABFNZPFW-MGHVCKNMSA-N 548.673 2.217 30 10 KEEE CCOC(=O)[C@@H]1CCCN(c2c(C=C3SC(=S)N(CCOC)C3=O)c(C)c(C#N)c(=O)n2C)C1 2314457531 OCHJGMSMFXYGKL-OAHLLOKOSA-N 504.634 2.193 30 10 KEEE C=CCn1nc(C)c(/C=N/Nc2nc(SCCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n[nH]2)c1C 59831562 DYTLOAJMOIGKJG-WSDLNYQXSA-N 503.614 2.018 30 10 KEEE COc1ccc(NC(=O)CSc2nnc(NN=Cc3cc(OC)c(OC)c(OC)c3)n2N)cc1OC 1084530928 YCKUHBUPBBIAHR-UHFFFAOYSA-N 517.568 2.212 30 10 KEEE COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1 1862573408 BQQRVWHKGQSZNS-HSZRJFAPSA-N 510.543 2.401 30 10 KEEE CC(C)(C)OC(=O)N[C@H]1C[C@@H](O)CN(S(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2282311647 KXXGCXCWXKCJQQ-QWHCGFSZSA-N 522.882 2.349 30 10 KEEE CC1(C)OB(c2ccccc2S(=O)(=O)N[C@H]2COCCN(C(=O)OCc3ccccc3)C2)OC1(C)C 2282866312 HCWDUJNVKXTGFX-HXUWFJFHSA-N 516.425 2.302 30 10 KEEE COC(=O)c1cc2cc3c(c(O)c2c(=O)o1)O[C@@]1(CC3)Cc2c(O)c3c(c(O)c2O1)C(=O)C(OC)=CC3=O 85553628 CKLKRRFSZZUFKT-AREMUKBSSA-N 522.418 2.262 30 10 KEEE C[C@H]1O[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)C[C@@H](O)[C@@H]1O 504537453 IBMQXPXDNMNOFQ-VELDBIAISA-N 549.661 2.040 30 10 KEEE 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)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 936069915 ABTSKZKCMFRYNP-HXPHCYOXSA-N 799.952 2.377 30 10 KEEE in-vitro CC(=NNc1nc(N2CCOCC2)nc(N2CCOCC2)n1)c1ccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1 1084520666 NWOCEOXDICKZHO-VXKWHMMOSA-N 534.621 2.061 30 10 KEEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCNC(C)=O)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1 1863945511 FIITWHFGFORQHV-SANMLTNESA-N 553.612 2.129 30 10 KEEE C=CCN(CC=C)c1nc(NC(=O)c2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)n([C@@H]2CCS(=O)(=O)C2)n1 1870002161 DCZLGGVYWNKEGP-QGZVFWFLSA-N 526.619 2.463 30 10 KEEE N#Cc1ccc(COc2cn(CCc3ccc(S(N)(=O)=O)cc3)c(CN3CCC(O)CC3)cc2=O)cc1 1870350395 DLJUBLTUFWDBQQ-UHFFFAOYSA-N 522.627 2.146 30 10 KEEE CCCN1C(=O)[C@]2(C(C(=O)c3cccc(S(=O)(=O)N(C)C)c3)=C(O)C(=O)N2CCCOC)c2ccccc21 101075660 YSCRRXUGVCTONF-HHHXNRCGSA-N 541.626 2.463 30 10 KEEE CN1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3nnc(N/N=C/c4cc(Cl)ccc4O)[nH]3)cc2)CC1 104440288 RKMSLGDQRVHQSQ-ZMOGYAJESA-N 565.081 2.277 30 10 KEEE CCCCCCCCCCCC(=O)Nc1ccc2c(c1)C(=O)O[C@]21c2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)cc2Oc2cc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc21 256930347 SLIWIQKBDGZFQR-UURUFJDZSA-N 853.915 2.471 30 10 KEEE C=CCN=c1nc(Nc2ccc(C(=O)NCCN(CC)CC)cc2)[nH]c(N2CCC3(CC2)OCCO3)n1 1871704791 ICMZZPYERWYDJK-UHFFFAOYSA-N 510.643 2.050 30 10 KEEE COCCN1CC(=O)C(c2nc(C)cs2)=C1NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O 1873710632 NMRHCCUFYFNPBS-UHFFFAOYSA-N 506.540 2.470 30 10 KEEE COc1ccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc4c(c3)C(=O)NC4=O)[nH]2)cc1OCn1cccn1 104165371 BYKVXYXSQUJDHH-OPEKNORGSA-N 547.557 2.107 30 10 KEEE CC(/C=C1\SC(=S)N([C@@H]2CC(=O)N(CCC(=O)N=C3C=CC(=[S@](N)(=O)O)C=C3)C2=O)C1=O)=C\c1ccccc1 585657647 KGSDMDOFDVAVMP-QUOFVODYSA-N 584.701 2.249 30 10 KEEE CO[C@@H]1[C@@H](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](N(C)C)[C@H]1O 616582502 SUBWVHAACKTENX-FAEFFXSSSA-N 698.895 2.054 30 10 KEEE CC(C)CCNS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3cnn(C)c3)n2)cc1 1084044205 OEQDGMPWBGHMKF-UHFFFAOYSA-N 505.630 2.039 30 10 KEEE CN(C)c1ccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n[nH]2)cc1 1084427210 QPNNGDPRRVYJBH-UHFFFAOYSA-N 544.663 2.068 30 10 KEEE C=CCN1C(=O)C(=c2sc3nc(=O)c(Cc4ccccc4)nn3c2=O)c2cc(Br)ccc21 1772719041 CLFASEZPSQZIOU-UHFFFAOYSA-N 507.369 2.315 30 10 KEEE Nc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)c1 1862568817 YWQCYJDXBIUREE-QHCPKHFHSA-N 524.530 2.249 30 10 KEEE CC(C)(C)OC(=O)NC[C@@H]1CN(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)CCO1 2282844120 YJXUMQDOPZMPGY-MRXNPFEDSA-N 502.464 2.103 30 10 KEEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)Nc3ccc4[nH]c(=O)c(=O)[nH]c4c3)C(=O)[C@@]12C 2297628827 PEZDTDMXIDZQLL-SANMLTNESA-N 503.467 2.211 30 10 KEEE COc1ccc(NC(=O)CSc2nnc(N/N=C/c3cc(OC)c(O)c([N+](=O)[O-])c3)n2N)c(C)c1 21326934 CSMCRYFKBBOTIW-LSFURLLWSA-N 502.513 2.108 30 10 KEEE CCCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2CCCOC)c2ccccc21 101068274 LTCKXVLIALQBHV-GDLZYMKVSA-N 583.663 2.233 30 10 KEEE COCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 102549046 CSORGSSPPMBDIA-RKKARLDVSA-N 545.570 2.074 30 10 KEEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]1CCCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 215685826 GRASKTJDKGBBRA-MOPGFXCFSA-N 503.453 2.410 30 10 KEEE COC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1C 2296925613 PZZYOXYCJHSFHS-OAQYLSRUSA-N 512.519 2.080 30 10 KEEE COc1ccc(-c2nnn(CCO)n2)cc1NC(C)=C1C(=O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O 2297628927 TVSGJAHJCOUVBM-NDEPHWFRSA-N 561.551 2.335 30 10 KEEE CCN1CCN(C(=O)/C(C#N)=c2\s/c(=C\c3ccc(OC(F)F)cc3)c(=O)n2-c2ccccc2)CC1 12618444 UICFQEOJRQOBMB-RKXACLNXSA-N 510.566 2.168 30 10 KEEE N#Cc1ccccc1[C@@H]1N[C@](Cc2ccc([N+](=O)[O-])cc2)(C(=O)O)[C@H]2C(=O)N(Cc3ccccn3)C(=O)[C@H]21 247650500 MWIKHMXGODDUFH-LAWREARLSA-N 511.494 2.373 30 10 KEEE COCc1nnc(CSc2nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3N3CCOCC3)[nH]2)o1 253573544 RNXLKLKCESLBRC-FSJBWODESA-N 510.584 2.403 30 10 KEEE COCCn1cc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NCCC(C)C)cc3)n[nH]2)cn1 1084565681 VHJIKSZJWUSJFK-UHFFFAOYSA-N 549.683 2.149 30 10 KEEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccc(O)c3)[C@@H]2c2ccc(O)c(O)c2)cc1 1862590947 CCZSMJRPSKOUMK-QFIPXVFZSA-N 510.524 2.272 30 10 KEEE CC(C)CN1C(=O)c2ccc(C(=O)Nc3c(C#N)nnn3Cc3cc([N+](=O)[O-])cc4c3OCOC4)cc2C1=O 1870106827 IFZDIDBCZMVYIS-UHFFFAOYSA-N 531.485 2.477 30 10 KEEE CC1(C)OB(c2cccc(S(=O)(=O)N[C@@H]3CCOC[C@@H]3NC(=O)OCc3ccccc3)c2)OC1(C)C 2282353167 FOGFIVPIPMIBSJ-YADHBBJMSA-N 516.425 2.348 30 10 KEEE COCCN(C1CN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282502740 PEEBORVLJJYSLW-UHFFFAOYSA-N 502.464 2.304 30 10 KEEE COC(=O)c1ccc([C@@H]2C(=C(O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCN2CCOCC2)cc1 2296933346 GVGNSIMXIZLDJE-HSZRJFAPSA-N 504.543 2.183 30 10 KEEE Cc1c(C(N)=O)cc(C(=O)CN2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)n1Cc1ccccc1F 43254688 XGINRZMLAHLUGT-UHFFFAOYSA-N 523.590 2.144 30 10 KEEE C=CCn1c(Cn2nnc3ccccc32)nnc1SCC(=O)Nc1ccc(S(=O)(=O)NCC)cc1 59265414 UHMXKRNGIUUKMG-UHFFFAOYSA-N 512.621 2.286 30 10 KEEE CCOCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCN(C(=O)OCC)CC2)SC1=S 100902223 DRBCYAQCCIUYFB-RGEXLXHISA-N 533.676 2.472 30 10 KEEE CN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21 101068385 MFSWJUSYXLCUDE-HMILPKGGSA-N 551.621 2.359 30 10 KEEE COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)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 1565536212 PUAPOUIPTCFMNT-UBDQFFDXSA-N 657.717 2.099 30 10 KEEE N#Cc1ccc(COc2cn(CCO)c(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2=O)cc1 1870350820 XYMCRBISUAZPBA-UHFFFAOYSA-N 502.571 2.338 30 10 KEEE COc1ccc([C@H]2C(=C(O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCCN(C)C)cc1OC 2297741288 ANPUTCIZVSMQDN-QHCPKHFHSA-N 531.631 2.328 30 10 KEEE C=CCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21 101068367 BDODSKCCJVQFFH-IIMAJNMQSA-N 593.658 2.152 30 10 KEEE CCc1cccc(OC[C@@H](O)Cn2c(N/N=C/c3cc(Br)c(O)c(OC)c3)nc3c2c(=O)n(C)c(=O)n3C)c1 606630119 MUQIWBMMBQQKRG-JBUPRDAJSA-N 601.458 2.359 30 10 KEEE CCC[C@@H](NC(=O)c1ccc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1ccc(C#N)cc1 1866908765 LTEXLGLWBKQELJ-LOSJGSFVSA-N 523.659 2.405 30 10 KEEE N#Cc1nccnc1O[C@H]1CCCN(C(=O)C[C@@H]2CSc3nc4c(cnn4-c4ccccc4)c(=O)n32)C1 1891839309 VFSROVDFSKRWDJ-MSOLQXFVSA-N 514.571 2.351 30 10 KEEE CC(C)(C)OC(=O)N1C[C@H](S(C)(=O)=O)[C@H](Nc2ncc(Cl)cc2B2OC(C)(C)C(C)(C)O2)C1 2364915276 DAVKKVMBIJXBKC-CVEARBPZSA-N 501.842 2.479 30 10 KEEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C\NCC(=O)Nc3ccc(C(N)=O)cc3)C(=O)C[C@H]1C)C2=O 1615248916 SPIVVOAKEJQELO-CQWUAUEOSA-N 541.944 2.060 30 10 KEEE Cc1ccc([C@@H](C#N)NC(=O)[C@@H](CO)NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(F)cc2)C3=O)cc1 1867730224 RSELBHYGRBFGSF-DHIUTWEWSA-N 500.486 2.407 30 10 KEEE CCN1CCN(CC#CCOC2CCN(C(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(C)cc4)C3)CC2)CC1 1890926117 ONSBXHWDKPCKTR-RUZDIDTESA-N 530.735 2.044 30 10 KEEE C=CCN1CCN(C(=O)[C@H]2[C@@H](CO)[C@H](O)c3cc4c(cc3[C@H]2c2cc(OC)c(OC)c(OC)c2)OCO4)CC1 2297643267 RAWZZAJJGZCBRE-YBJJANMISA-N 540.613 2.175 30 10 KEEE CCCOc1ccc(N2C(=O)C[C@@H](N3CCN(CC/N=C\C4C(=O)CC(C)(C)CC4=O)CC3)C2=O)cc1 101613406 PYZGAFABTPGNIH-LNYBZIJTSA-N 510.635 2.370 30 10 KEEE C=CCc1cccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)[nH]2)c1O 104436053 PAQIUYMRNSCSBA-WGOQTCKBSA-N 570.701 2.352 30 10 KEEE C=CCn1cc(OCC(=O)Nc2ccc(OC)cc2OC)c(=O)cc1CN1CCN(c2ncccn2)CC1 1870391302 HKCPMIXIHWBHNI-UHFFFAOYSA-N 520.590 2.181 30 10 KEEE Cc1nn(C)c(B2OC(C)(C)C(C)(C)O2)c1C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C 2255830351 DWKDLPSSVYSOBO-UHFFFAOYSA-N 537.467 2.176 30 10 KEEE COC(=O)CSc1nnc(-c2ccco2)n1N=Cc1ccc(OCCN2CCOCC2)c(OC)c1 2331214813 KRJNJUXPLDDOID-UHFFFAOYSA-N 501.565 2.405 30 10 KEEE COc1ccc(OC[C@H](O)Cn2c(N/N=C(/C)c3ccc(Cl)cc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 5295836 OYTUANYUGPEYBO-RYPKJOHWSA-N 512.954 2.361 30 10 KEEE CS(=O)(=O)O[C@@H]1[C@@H]2CC[C@]3(Br)[C@H](OS(C)(=O)=O)[C@@H]4CC[C@]1(Br)[C@H]4[C@@H]23 309741696 SBFNJEFDJHHPGJ-RBIXIWIVSA-N 508.250 2.023 30 10 KEEE CC(=O)N[C@@H]1[C@H](O/N=C2\C(=O)N(CCCOc3ccccc3C)c3ccccc32)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 1615581179 IXFLTWRXZCPLHB-PKGHATFTSA-N 639.658 2.188 30 10 KEEE Cc1nc(SCc2cc(=O)c(OCC(=O)N(C)C[C@H]3CCCO3)cn2CCO)c(C#N)c(C)c1C 1870298944 DVNNMEIGRXCGOE-HXUWFJFHSA-N 500.621 2.341 30 10 KEEE Cc1nnc2ccc(N3CCN(C(=O)[C@H]4SCC(=O)N(C(C)C)[C@H]4c4ccc(C#N)cc4)CC3)nn12 1890892837 CFFSXWNCDSTZDJ-ZEQRLZLVSA-N 504.620 2.047 30 10 KEEE CN([C@]1(CNC(=O)OC(C)(C)C)CCOC1)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282346598 WZMKTFBJMXYPBO-NRFANRHFSA-N 502.464 2.352 30 10 KEEE CC(C)(C)OC(=O)NC[C@@]1(O)CCCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282858926 FUGYHZUQRIYMCO-NRFANRHFSA-N 502.464 2.088 30 10 KEEE COc1cc(C=Nn2c(CCc3cccs3)nnc2SCC(N)=O)ccc1OCCN1CCOCC1 2329654331 OIRGHKGWEVGENY-UHFFFAOYSA-N 530.676 2.304 30 10 KEEE COC(=O)[C@@H]1O[C@@H](Oc2c(Br)cc(C#N)cc2Br)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 1083804977 MIVGLDQDRGFQPY-IHEQNBGGSA-N 593.177 2.155 30 10 KEEE COc1ccc(OC)c(C=NNc2nc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n[nH]2)c1 1084026647 VPWSPUAAKBQBAS-UHFFFAOYSA-N 575.673 2.410 30 10 KEEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCO4)[C@@H]2c2ccc(O)c(O)c2)cc1 1862627247 LBAFQFJKSJIAPE-QFIPXVFZSA-N 524.507 2.252 30 10 KEEE Cn1nc(C(=O)N=[S@]2(=O)CC[C@H](NC(=O)OC(C)(C)C)C2)c(B2OC(C)(C)C(C)(C)O2)c1Cl 2282546627 MERIAVMJNMHKRE-ZIROQRTJSA-N 502.830 2.278 30 10 KEEE CO[C@H]1C[C@@H](CNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)N(C(=O)OC(C)(C)C)C1 2282854425 RFYJOTADDYONQM-GJZGRUSLSA-N 502.464 2.350 30 10 KEEE CC[C@@H]1OC(=O)C[C@H](OC(C)=O)[C@@H](C)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@H](C)O3)[C@H](N(C)C)[C@@H]2O)[C@H](CC=O)C[C@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC 1548337531 SXJMWODQOMKONK-PKBZBSJGSA-N 958.149 2.404 30 10 KEEE CN([C@H]1CC[C@@H]1NC(=O)OCc1ccccc1)S(=O)(=O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1 2267705019 UQPJBPMBIZGDOD-SFTDATJTSA-N 501.414 2.459 30 10 KEEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCC(=O)Nc3cccc(C(=O)O)c3)C(=O)[C@]12C 1075952338 KHXKAHFXUJISBP-CBKWDGJCSA-N 520.494 2.495 30 10 KEEE C=CCNC(=O)C1=C(N)Oc2c(c(C)nn2CCC)[C@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1864284072 GLFABKBVRBIGQF-HSZRJFAPSA-N 511.623 2.318 30 10 KEEE Cn1c(=O)c2cc(C(=O)N3CCC[C@H](COc4cc(C#N)ccn4)C3)n(Cc3ccccc3)c2n(C)c1=O 1891636626 FGSXALGYWFWOEI-NRFANRHFSA-N 512.570 2.285 30 10 KEEE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c[nH]1 2243407046 KLINPJCBMDXKNK-UHFFFAOYSA-N 508.425 2.462 30 10 KEEE CC(C)(C)OC(=O)N[C@@H]1COC[C@@H]1NS(=O)(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1 2282865968 BDIGPIFFMWLERX-SJORKVTESA-N 502.826 2.210 30 10 KEEE CC(=O)[C@@]1(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 77302011 YKJGKCXJQSKUKI-BLGPHPEZSA-N 520.619 2.001 30 10 KEEE in-vitro Cc1cc(C)nc(/N=C(/NC(=S)NCc2ccco2)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)n1 104047902 XQTWXPLZVBRZFV-JOCHJYFZSA-N 535.630 2.322 30 10 KEEE CN(C)S(=O)(=O)c1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccs2)cc1 105545197 RPJUMAUCSPIONY-SADKCHQCSA-N 519.645 2.142 30 10 KEEE Cc1cccc(OC[C@@H](O)Cn2c(N/N=C/c3ccc(Br)cc3)nc3c2c(=O)n(C)c(=O)n3C)c1 110173004 ZAVSPWXFTPISKU-XIMCHAMWSA-N 541.406 2.391 30 10 KEEE C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)N=c2sc3cc(S(N)(=O)=O)ccc3n2CC(=O)OCC)cc1 254853967 LZDMTESQRMQHDO-UHFFFAOYSA-N 578.694 2.017 30 10 KEEE CCc1cccc(OC[C@@H](O)Cn2c(N/N=C/c3cc(Br)ccc3O)nc3c2c(=O)n(C)c(=O)n3C)c1 606629545 BFIJBIQPQISCGF-APYSBUGJSA-N 571.432 2.350 30 10 KEEE CO[C@H]1C[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)O[C@H](C)[C@H]1O 1857624720 XQCGNURMLWFQJR-KXTWSWFCSA-N 548.673 2.433 30 10 KEEE C=CCOc1ccccc1[C@H]1C(C(=O)N(CCN)C(C)=O)=C(N)Oc2c1c(CC)nn2-c1ccccn1 1865224664 IWQRAGCBGUPBHV-JOCHJYFZSA-N 502.575 2.423 30 10 KEEE Cc1cc(=O)c(OCC(=O)Nc2sc3c(c2C#N)CCC3)cn1CCc1ccc(S(N)(=O)=O)cc1 1870089529 QXEKWDPXUSSKCQ-UHFFFAOYSA-N 512.613 2.486 30 10 KEEE COc1cc(O)c2c(O)c3c(c(C/C=C(\C)CCC=C(C)C)c2c1)[C@H](O)[C@@]1(O)CC(O)=C(C(N)=O)C(=O)[C@@]1(O)C3=O 2069497220 KQHILJSZLCTZEG-BJTDMJNKSA-N 567.591 2.457 30 10 KEEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C[C@@H](O)C1 2282835318 SFKDROJCGGMIHD-ZDUSSCGKSA-N 522.882 2.303 30 10 KEEE Cn1cnc(B2OC(C)(C)C(C)(C)O2)c1C(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C 2315529803 XNVSYHFITLXCJX-UHFFFAOYSA-N 537.467 2.211 30 10 KEEE CCOc1ccc(C=NNc2nc3c(c(O)nc(=O)n3C)n2C[C@@H](O)COc2ccc(OC)cc2)cc1 2327751613 SVURJDGTWAGJQE-QGZVFWFLSA-N 508.535 2.129 30 10 KEEE CC(C)NC(=O)CN1CCN(C(=O)CSc2nnc(N/N=C/c3ccc(COc4ccc(F)cc4)o3)[nH]2)CC1 253559953 AFDWXFSQTQYVJN-UVHMKAGCSA-N 558.640 2.323 30 10 KEEE COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC1CN(C(=O)OCc2ccccc2)C1 2267419948 UNWJWDNHQHWFMB-UHFFFAOYSA-N 502.398 2.294 30 10 KEEE C[C@H]1CN(S(=O)(=O)c2nn(C)cc2B2OC(C)(C)C(C)(C)O2)C[C@@H](C)N1C(=O)OCc1ccccc1 2282498523 FTHDDGYVGUSJLW-HDICACEKSA-N 518.445 2.139 30 10 KEEE CC(C)(C)OC(=O)N1CC(OCCNS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2362307061 AVAVUDJUNICYIE-UHFFFAOYSA-N 502.464 2.103 30 10 KEEE Nc1c(/C(O)=N/c2nnc(SCc3ccccc3)s2)cc2c(=O)n3ccccc3nc2[n+]1CCO 39841041 ZOXAUGYPFLWGCD-UHFFFAOYSA-O 506.593 2.490 30 10 KEEE O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12)NCCCCCC(=O)Oc1ccc(CC(=O)ON2C(=O)CCC2=O)cc1 72399439 XOQZGRUKPCANAL-NOMHHCBYSA-N 588.683 2.144 30 10 KEEE in-vitro Cc1c(/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(N2CCN(c3ccccc3F)CC2)n(C)c(=O)c1C#N 100992837 FDJHPUWJMVQQJJ-KOWBDXASSA-N 587.724 2.419 30 10 KEEE C=C1[C@H]2C(=O)[C@H]3[C@H]4N(C)[C@H]5C[C@@]3([C@@H]1OC(C)=O)[C@@H]([C@@H]2OC(C)=O)[C@]41[C@H](OC(C)=O)[C@H](OC(=O)c2ccccc2)C[C@@](C)(C=O)[C@H]51 257398070 COSBAEJVJIUFND-QVIGCVRJSA-N 619.667 2.306 30 10 KEEE biogenic CCOc1ccc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N3CCN(CCO)CC3)C2=O)cc1 526695031 QWXFZYRWRKLIEQ-UHFFFAOYSA-N 507.616 2.456 30 10 KEEE COc1cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1OCCN1CCOCC1 1863932083 ISISZPTUFLISGA-NDEPHWFRSA-N 580.682 2.289 30 10 KEEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCc2ccc(S(N)(=O)=O)cc2)=C(N)Oc2c1c(CC)nn2C 1864323010 AECPAILAIOGYHS-NRFANRHFSA-N 523.615 2.206 30 10 KEEE CC[C@@](C)(NC(=O)c1ccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1)C(=O)Nc1ccccc1C#N 1866654868 ISOXQWORWBMLII-WMZHIEFXSA-N 503.602 2.056 30 10 KEEE CN1C(=O)c2ccc(-n3nnc(C#N)c3NC(=O)c3ccc4c(c3)C(=O)N(Cc3ccco3)C4=O)cc2C1=O 1870160645 CHOJNYLAXPQFKE-UHFFFAOYSA-N 521.449 2.006 30 10 KEEE CN1CCN(CC#CCOC2CCN(C(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)s4)C3)CC2)CC1 1890797465 YJACPBRZSMVHRF-HXUWFJFHSA-N 543.155 2.061 30 10 KEEE CON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C=Cc3scnc3C)CS[C@@H]12)c1csc(=N)[nH]1 1903846671 AFZFFLVORLEPPO-UWJYYQICSA-N 620.735 2.128 30 10 KEEE Cn1nc(C(=O)N[C@H]2COCCN(C(=O)OCc3ccccc3)C2)c(B2OC(C)(C)C(C)(C)O2)c1Cl 2282541854 AEBCDFYOZPOCNV-QGZVFWFLSA-N 518.807 2.140 30 10 KEEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)[C@H]2COC[C@@H]21 2282862275 APEOQGWAGMTWSE-HOTGVXAUSA-N 500.448 2.056 30 10 KEEE COc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3ccc(S(=O)(=O)/N=C(/N)O)cc3)C2=O)cc1 33388698 KPYPJSYREYAVLM-YBEGLDIGSA-N 506.587 2.097 30 10 KEEE CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](/C=N/Nc1cc(C)c2ccccc2n1)OC(C)=O 1078355437 NLAOJEZSEROIKN-NKTAJZHOSA-N 545.545 2.231 30 10 KEEE C=CCn1cc(OCC(=O)N(C)C[C@H]2CCCO2)c(=O)cc1CN1CCN(c2ccccc2OC)CC1 1870547884 OKYCJWNUYXSBKG-HSZRJFAPSA-N 510.635 2.381 30 10 KEEE O=C(CCOCCOCCOCCOCCOCCOCCOc1c2occc2cc2ccc(=O)oc12)ON1C(=O)CCC1=O 2060423230 JZBDZEGJJNSEDI-UHFFFAOYSA-N 635.619 2.015 30 10 KEEE CON([C@@H]1CCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2282506352 QYKDXKPKPSSVPT-CQSZACIVSA-N 503.452 2.145 30 10 KEEE Cc1nnc(CSc2nnc(NC(=O)CSc3nnc(N/N=C/c4c(C)nn(C(C)C)c4C)n3N)s2)o1 104456903 KGAQDWKOCUJIPD-AERZKKPOSA-N 563.699 2.398 30 10 KEEE C=C1[C@H]2C(=O)[C@H]3[C@H]4N(C)[C@H]5C[C@@]3([C@@H]1OC(C)=O)[C@@H]([C@@H]2OC(C)=O)[C@]41[C@H](OC(C)=O)[C@H](OC(=O)c2ccccc2)C[C@](C)(C=O)[C@H]51 257398069 COSBAEJVJIUFND-NIPGMLHDSA-N 619.667 2.306 30 10 KEEE biogenic CCOC(=O)C1CCN(C(=O)C(/C=C2\C(=O)ONN2c2ccc(OC)cc2)=NC(=O)c2ccccc2)CC1 585673820 VADHCORWBWFGBS-KGSQFFPYSA-N 520.542 2.445 30 10 KEEE COc1cc(C=NNc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)n2N)cc(OC)c1OC 1084376483 YSJMFJXZBDHBBM-UHFFFAOYSA-N 502.513 2.103 30 10 KEEE COc1ccc(N2CCN(c3nc(NC(=O)c4cccc(C#N)c4)n([C@@H]4CCS(=O)(=O)C4)n3)CC2)cc1 1869970338 JDWJMUYHLATRPS-OAQYLSRUSA-N 521.603 2.097 30 10 KEEE CC(C)(C)N1C[C@@H](c2nnc(SCCCO)n2/N=C/c2cc3c(cc2[N+](=O)[O-])OCCO3)CC1=O 1874277421 RQLWZFQSSHHZBU-GIEPYWIESA-N 504.569 2.429 30 10 KEEE CC1(C)OB(c2ccsc2CNS(=O)(=O)C[C@@](C)(F)CN2C(=O)c3ccccc3C2=O)OC1(C)C 2108234067 LTBCJNQDKNWIHU-QHCPKHFHSA-N 522.429 2.491 30 10 KEEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCNC(=O)[C@@H]3CC(=O)N(c4ccccc4)C3)C(=O)[C@]12C 1075949193 ZJHKCDMAIUPCDN-RGCUZSKJSA-N 573.602 2.328 30 10 KEEE CCOC(=O)c1sc(NC(=O)CSc2nnc(NN=Cc3cnn(C(C)C)c3)n2N)c(C#N)c1C 1084016724 OOVYCWPAACHFBM-UHFFFAOYSA-N 516.613 2.364 30 10 KEEE CN1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(NN=Cc4ccccc4F)n3)cc2)CC1 1084357466 ROSWHYZSOILOSV-UHFFFAOYSA-N 532.627 2.057 30 10 KEEE CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(NN=Cc3cnn(C(C)C)c3)n2N)cc1 1084497759 MYCCZSQFSLRWAP-HNNXBMFYSA-N 534.672 2.023 30 10 KEEE CO[C@@H]1[C@@H](OC(C)=O)CC(=O)O[C@@H](C)C[C@H]2O[C@H]2C=CC(=O)[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](OC(=O)CC(C)C)[C@H](C)O2)[C@@H](N(C)C)[C@H]1O 1848438302 FQVHOULQCKDUCY-GRVHDSMBSA-N 841.989 2.433 30 10 KEEE CN1CCN(S(=O)(=O)c2cccc(C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)Nc3ccc(C#N)cc3)c2)CC1 1866592501 FZRAXPWREYBCCM-SANMLTNESA-N 547.637 2.180 30 10 KEEE Cn1nc(B2OC(C)(C)C(C)(C)O2)c(C(=O)N(OCc2ccccc2)C2CN(C(=O)OC(C)(C)C)C2)n1 2247816774 PXEPPZWGUPBMKJ-UHFFFAOYSA-N 513.404 2.308 30 10 KEEE CO[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282351557 CDIKDQMWBUSMCO-GJZGRUSLSA-N 502.464 2.350 30 10 KEEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1C[C@@H](O)C[C@H](NC(=O)OC(C)(C)C)C1 2282835923 ZQHAIXHQUHPYQG-GJZGRUSLSA-N 502.464 2.004 30 10 KEEE COc1ccc(OC[C@@H](O)Cn2c(N/N=C(/C)c3ccc(Cl)cc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 5295831 OYTUANYUGPEYBO-QWKVUHSCSA-N 512.954 2.361 30 10 KEEE CCOC(=O)CN1C(=O)C(=NNS(=O)(=O)c2ccc(OC)c(OC)c2)c2cc(Br)ccc21 254458762 VZMMYSKOEFABLX-UHFFFAOYSA-N 526.365 2.059 30 10 KEEE COC(=O)/C(C)=C1/C(=O)[C@H](O)[C@]2(C)C3=C(C[C@@H]4[C@]5(OC(=O)C(CO)=C5C[C@H]5[C@H](COC(C)=O)[C@H]6C[C@H]6[C@@]54C)[C@H]31)[C@H]1C[C@H]12 255271213 UEHIWILSQZCXQY-KRTKMQOWSA-N 578.658 2.448 30 10 KEEE CC(=O)N[C@H]1[C@H](OCC[Si](C)(C)C)O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 1848440936 FCNZLBAHXQPUKK-MRKXFKPJSA-N 559.710 2.148 30 10 KEEE CC(C)(C)OC(=O)N1CCC(O)(CNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CC1 2282341916 ZOMDDQCEMZKECS-UHFFFAOYSA-N 502.464 2.088 30 10 KEEE COC[C@@H]1OC(=O)C(=CN(C)CCCN(C)C)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@H](O)CC[C@@H]34)[C@]21C 2333240196 YDFKITVDFUHUQY-WZDMQVEXSA-N 546.661 2.136 30 10 KEEE C=CCN1C(=O)N[C@@H](c2ccccc2Cl)C2=C1CN(CC(=O)N1CCC[C@@H](C(=O)OCC)C1)C2=O 34791878 OOAAZFIDUYCYQY-ZHRRBRCNSA-N 500.983 2.490 30 10 KEEE CN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21 101068388 MFSWJUSYXLCUDE-WHLCRQNOSA-N 551.621 2.359 30 10 KEEE C=CCSC1=NC(=O)C2=c3cc(Br)ccc3=N[C@H](c3cc4c(cc3[N+](=O)[O-])OCO4)N2N1 588226666 LIDSXYOGOCKPAC-SFHVURJKSA-N 516.333 2.148 30 10 KEEE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](NC)[C@@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\O)[C@H](C)[C@@H](O)[C@]1(C)O 605693245 MPBKKWQXSHKTAP-OESTZSOTSA-N 748.952 2.359 30 10 KEEE O=C(Oc1cccc(C=NNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1)c1cccc([N+](=O)[O-])c1 1083879203 XRVXVCKZYZQQIS-UHFFFAOYSA-N 534.533 2.118 30 10 KEEE COc1cc2c(cc1OC)CN(C(=O)CSc1nnc(NN=Cc3cc(OC)c(OC)c(OC)c3)n1N)CC2 1084196892 CUASRXYUOISYBX-UHFFFAOYSA-N 557.633 2.158 30 10 KEEE CCCCCCCCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(O)c(O)c1 1865722087 JRKCILHKKFXCJE-LJQANCHMSA-N 500.596 2.447 30 10 KEEE CN1CCN(CC#CCOC2CCN(C(=O)[C@H]3CCCCN3S(=O)(=O)c3ccc(Cl)s3)CC2)CC1 1890797491 ZCXAHHGTKXDIFW-OAQYLSRUSA-N 543.155 2.203 30 10 KEEE CC/C(C)=N\Oc1nc(NC(=O)NS(=O)(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])nc(N2CCOCC2)n1 105408495 FGONNWPWLCDHPD-BCHBDCPOSA-N 562.487 2.310 30 10 KEEE C=CCn1cc(OCC(=O)N=c2nc3nc(C)cc(C)n3[nH]2)c(=O)cc1CNc1cccc([N+](=O)[O-])c1 1870853098 REVZFSQLLZRMAO-UHFFFAOYSA-N 504.507 2.049 30 10 KEEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)c3cccn(Cc4cccc([N+](=O)[O-])c4)c3=O)CC2)CC1 1891368784 KGZANTHNPMIRBL-UHFFFAOYSA-N 535.645 2.455 30 10 KEEE O=C1C[C@](C(=O)O)([C@H]2CC=CNC[C@@H]2NC(=O)c2ccc(O)cc2)C=C(O)/C1=C(/O)c1c(O)cccc1C(=O)O 103622133 AAHDJEGSJGYRGS-YRRARWJRSA-N 550.520 2.473 30 10 KEEE C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H](CCCS(=O)(=O)c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 204868089 XNVLRNPTUHLSGZ-RBUKOAKNSA-N 566.530 2.482 30 10 KEEE CCOc1ccccc1NC(=O)CSc1nnc(N/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1N 253570870 OEUQZUKIRPSEHQ-UFFVCSGVSA-N 501.485 2.384 30 10 KEEE O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCC(=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21 575598679 OAGCGDJBLRYPKO-RKYZPUHBSA-N 735.904 2.348 30 10 KEEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCC(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)C(=O)[C@]12C 1075950142 JNYHEGUSMKHBID-NDEVCUCDSA-N 587.629 2.356 30 10 KEEE C=CCNS(=O)(=O)c1ccc2nc(NC(=O)c3nn(-c4ccc(OC)cc4)c(=O)cc3O)sc2c1 1866270301 YNYDCYPCBPLHFN-UHFFFAOYSA-N 513.557 2.273 30 10 KEEE CC[C@H](NC(=O)c1ccc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1ccccc1C#N 1866909612 SLRPDVRSRHTYAE-GOTSBHOMSA-N 509.632 2.014 30 10 KEEE C=CCOC(=O)c1sc(NC(=O)COc2nonc2CC(=O)Nc2cccc(NC(C)=O)c2)nc1C 1872665388 YBLMZQVOHOKKNP-UHFFFAOYSA-N 514.520 2.334 30 10 KEEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1cc(OC)c(O)c(OC)c1 1874336785 DHFAMFABIXYSIF-FVWOBLMASA-N 504.613 2.226 30 10 KEEE C[C@@H](NC(=O)[C@@H](CS(C)(=O)=O)NC(=O)OC(C)(C)C)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2360584433 PPPJCXZOVLSTQD-UKRRQHHQSA-N 502.464 2.162 30 10 KEEE CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)[C@H](C)C1 208084237 LUKYAIZJVYKESO-IEBWSBKVSA-N 503.453 2.362 30 10 KEEE Nn1c(NN=Cc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 1083957433 JJHHOWGOWPVIER-UHFFFAOYSA-N 566.669 2.343 30 10 KEEE C[C@@H]1CCc2c(sc(NC(=O)COc3cccc4c3C(=O)N([C@H]3CCC(=O)NC3=O)C4=O)c2C#N)C1 1865751153 JTVYQNUYCLNCEE-WBMJQRKESA-N 506.540 2.163 30 10 KEEE C[C@H](NC(=O)OC(C)(C)C)[C@H]1CN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CCO1 2282332819 GVESRUXXQZQMEJ-GOEBONIOSA-N 502.464 2.350 30 10 KEEE COc1ccc(S(=O)(=O)N2CCC[C@H](C)C2)cc1N1CCN(S(=O)(=O)c2cccc(C#N)c2)CC1 23434601 VHDVHGBXRLTKCV-IBGZPJMESA-N 518.661 2.498 30 10 KEEE CSC(C)=NOC(=O)N(C)[S@@](=O)OC[C@H](CO[S@@](=O)N(C)C(=O)ON=C(C)SC)O[S@](=O)N(C)C(=O)ON=C(C)SC 725428942 RBKWTUTYSCBTND-XSLKJPEKSA-N 716.886 2.435 30 10 KEEE C=CCN1C(=O)C(C)(C)COc2ccc(NC(=O)CN(C)C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc21 1892283139 DOVJKNKCFKSQAZ-UHFFFAOYSA-N 570.668 2.356 30 10 KEEE CCCN(CCC)C(=O)COc1ccc(C=Nn2c(CNC(C)=O)nnc2SCCCO)cc1OC 2330798658 CBNLNOPCDPNJGY-UHFFFAOYSA-N 520.656 2.307 30 10 KEEE CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)/C(C)=C/[C@]1(C)O 143262959 GVPDZXPAAWSLFA-WJOUQQCVSA-N 571.752 2.464 30 10 KEEE NC(=O)CSc1nnc(NC(=O)CSc2n[nH]c(NN=Cc3cccc(Br)c3)n2)s1 1083862132 JXAJLWXHMXKZKF-UHFFFAOYSA-N 528.443 2.173 30 10 KEEE NS(=O)(=O)c1ccc(NC(=O)CCSc2n[nH]c(NN=Cc3cc(Br)ccc3O)n2)cc1 1083946136 DMCXOMGTYWHDIJ-UHFFFAOYSA-N 540.425 2.487 30 10 KEEE COc1ccc(OC)c(NC(=O)CSc2nnc(NN=Cc3cc(OC)c(OC)c(OC)c3)n2N)c1 1084071511 MBWUABDRZCCZDZ-UHFFFAOYSA-N 517.568 2.212 30 10 KEEE O=C(CSc1n[nH]c(NN=Cc2cc(Br)c(O)c(Br)c2)n1)Nc1nc[nH]n1 1084640399 GAHUSTKVKAXZFF-UHFFFAOYSA-N 517.167 2.330 30 10 KEEE Cc1cc(Cl)c2c(c1)[C@]1(N[C@@H](CC(N)=O)[C@@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@@H]31)C(=O)N2 1565531920 HPGWYRZQQCQUGN-LVRNZMHGSA-N 524.002 2.261 30 10 KEEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(N3CC(C(=O)NCCc4nc(C)no4)C3)C[C@@H]1C)C2=O 1615248443 ABNPAHUMOANOMP-VDBVYFBLSA-N 530.965 2.146 30 10 KEEE C=CCN(CC=C)c1nc(NC(=O)[C@H](CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)n(C(C)(C)C)n1 1870000055 FBMWYGSEOKCOGH-IBGZPJMESA-N 528.635 2.250 30 10 KEEE CC(=O)O[C@@H]1[C@@H]2O[C@H]2[C@@](C)(O)C(=O)[C@@H](C)C/C=C/[C@@H]2[C@H](O)C(C)=C(C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]213 2070815322 ZOSGFLUFAVFHCM-IHSPSYPLSA-N 523.626 2.272 30 10 KEEE CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C=O)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1 2080447244 IOSPNHQLFCBFTR-NGEVFTNHSA-N 808.959 2.152 30 10 KEEE CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H](S(=O)(=O)c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 208078448 GISMQDVMMCGUCU-RTBURBONSA-N 552.503 2.090 30 10 KEEE C=CCn1c(S[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)nc2ccccc21 256021873 IEYOIPREQYDJHM-KCSJKLDESA-N 520.560 2.398 30 10 KEEE COC(=O)[C@@H]1O[C@@H](Oc2ccc([C@H](C#N)C3(O)CCCCC3)cc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 575416013 NYWMHDNYLGDOGH-GSHSSDCSSA-N 547.557 2.061 30 10 KEEE COc1ccc(C=NNc2nnc(SCC(=O)Nc3ccc(I)cc3)n2N)cc1O 1084237916 ATEYTFJSRNAKFI-UHFFFAOYSA-N 539.359 2.488 30 10 KEEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCN(c3cc(-n4cccn4)ncn3)CC2)[C@H]1c1ccc(C#N)cc1 1891026293 BXRTZKLJWGGGEX-RPBOFIJWSA-N 516.631 2.276 30 10 KEEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCN(c3cncc(-c4ccnn4C)n3)CC2)[C@H]1c1ccc(C#N)cc1 1891555824 SUTWNSDHWOAZPE-CLJLJLNGSA-N 530.658 2.491 30 10 KEEE CC(C)(C)OC(=O)N1CCN(NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)CC1 2267354624 CLGNEVSIZSEDPV-UHFFFAOYSA-N 507.871 2.447 30 10 KEEE CC(C)(C)OC(=O)NC1(CNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CCOCC1 2282498194 AEMAMHWHNLDWLI-UHFFFAOYSA-N 502.464 2.400 30 10 KEEE C[C@H]1CN(S(=O)(=O)c2nn(C)cc2B2OC(C)(C)C(C)(C)O2)C[C@H](C)N1C(=O)OCc1ccccc1 2282498525 FTHDDGYVGUSJLW-ROUUACIJSA-N 518.445 2.139 30 10 KEEE COC(=O)[C@H](NS(=O)(=O)c1ccc(C)cc1)[C@H](C)OC(=O)/C(=C/c1ccccc1[N+](=O)[O-])C(C)=O 1615947806 LFLAJNNUFGLXJY-HVPUSCPLSA-N 504.517 2.327 30 10 KEEE CO/N=C(/C(=O)N[C@H](C(=O)O)[C@H]1NC(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c2scnc2C)CS1)c1csc(N)n1 1775963150 ZIWXNGWLENSIRK-FFDWYTDVSA-N 638.750 2.130 30 10 KEEE COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H](C)O)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1OC 1863854737 BHIUQMFLPUGANH-WXTAPIANSA-N 556.612 2.383 30 10 KEEE CCCC[C@H](NC(=O)c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1)C(=O)Nc1ccccc1C#N 1866654199 DCVNUUQRHCZKIF-IRLDBZIGSA-N 517.629 2.446 30 10 KEEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCNC(C)=O)c(CSCC)cc2=O)nc1C 1870226204 AXHJZJUKBOTDPU-UHFFFAOYSA-N 508.622 2.363 30 10 KEEE Cc1sc(C)c(S(=O)(=O)NC[C@@](C)(CO)NC(=O)OC(C)(C)C)c1B1OC(C)(C)C(C)(C)O1 2282839240 AVVHTVTWKBGQGT-NRFANRHFSA-N 504.480 2.218 30 10 KEEE CO[C@H]1C[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)O[C@H](C)[C@@H]1O 1857624717 XQCGNURMLWFQJR-AIRHGJLESA-N 548.673 2.433 30 10 KEEE C[C@H](C(=O)NCc1ccc(S(=O)(=O)NC(=O)Nc2cccc(C#N)c2)cc1)N1C(=O)c2ccccc2C1=O 1858670569 YRCIJBKEGSBPAS-MRXNPFEDSA-N 531.550 2.370 30 10 KEEE CC(C)(C)OC(=O)NC[C@@H]1C[C@H](NS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CCO1 2282341881 ZAIFGRSZEGCRJL-CVEARBPZSA-N 502.464 2.398 30 10 KEEE CC(C)(C)OC(=O)N[C@@H]1COC[C@H]1NS(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1 2282503596 CEJLLYLOVWQKGG-HZPDHXFCSA-N 502.826 2.210 30 10 KEEE CCOc1cc(C=Nn2c(CCOC)nnc2SCC(=O)OC)ccc1OCC(=O)N(CC)CC 2331293469 ORFMVASCPCOAGG-UHFFFAOYSA-N 507.613 2.260 30 10 KEEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 215686318 COFPXKILUFCHQP-MJGOQNOKSA-N 503.453 2.268 30 10 KEEE COC(=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 1565535756 DTUAOVYKPDCWLH-LEDLQVOJSA-N 612.720 2.191 30 10 KEEE Cc1ccc(S(=O)(=O)OCCOCCOCCOCCOCCOCCOCCO[C@H]2CCCCO2)cc1 1775937892 WGBIVDDINDJYEB-SANMLTNESA-N 564.694 2.343 30 10 KEEE CC1(C)OB(c2cccc(S(=O)(=O)N[C@@H]3COCCN(C(=O)OCc4ccccc4)C3)c2)OC1(C)C 2282856891 ZXEDRXCHOFFWHJ-NRFANRHFSA-N 516.425 2.302 30 10 KEEE Cc1ccc(S(=O)(=O)OC[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O)cc1 1683996 ORNJEIYICYPRDK-VNXMGFANSA-N 528.601 2.020 30 10 KEEE C=CCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21 101068097 XLXVRYUQHAEGNO-WHLCRQNOSA-N 551.621 2.381 30 10 KEEE Cc1nc(SCc2cc(=O)c(OCC(=O)NCCCO)cn2CCCn2ccnc2)c(C#N)c(C)c1C 1870236182 UTLARCBWCCFCFD-UHFFFAOYSA-N 524.647 2.497 30 10 KEEE CO[C@@H]1CN(C(=O)OCc2ccccc2)[C@](C)(C(=O)N=c2nc(B3OC(C)(C)C(C)(C)O3)[nH]s2)C1 2268646175 SUPDMHFXSXSFPM-HJPURHCSSA-N 502.402 2.014 30 10 KEEE CCON(C1CN(C(=O)OC(C)(C)C)C1)S(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2282505778 IXYLAZUTGWMSFR-UHFFFAOYSA-N 503.452 2.145 30 10 KEEE C=CCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21 101068087 HDDWOJNKYRDWQS-MUUNZHRXSA-N 552.653 2.154 30 10 KEEE CON(C)S(=O)(=O)c1cccc(C(=O)N2C[C@@H](C)SC2=Nc2cccc(S(=O)(=O)N(C)C)c2)c1 254696248 LBAQXPGAWHAEID-OAHLLOKOSA-N 526.662 2.384 30 10 KEEE N#Cc1ccc(S(=O)(=O)N2CCCCCCNC(=O)[C@@H]3C[C@@H](C(=O)N4CCN(c5ccccn5)CC4)C[C@H]32)cc1 1614602200 YMRGDDQEPHVJOH-LGPLSSKUSA-N 564.712 2.378 30 10 KEEE CO[C@H]1C[C@H](CNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)N(C(=O)OC(C)(C)C)C1 2282884059 JIUKBVXTNXMJPF-CABCVRRESA-N 502.464 2.350 30 10 KEEE CC(C)(C)OC(=O)N[C@H](CS(C)(=O)=O)C(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1 2369902267 PLACKHRQGHIGTG-CYBMUJFWSA-N 522.882 2.255 30 10 KEEE COc1cc(/C=N/Nc2nnc(SCCC(=O)NCc3ccc(F)cc3)n2N)cc(OC)c1OC 20920159 MNJNWYBKWXTSHB-LGJNPRDNSA-N 503.560 2.401 30 10 KEEE CC(C)c1nnc(CN2CCN(C(=O)CSc3nnc(N/N=C/c4c(O)ccc5ccccc45)n3N)CC2)o1 104458603 IGUAFRKCZYMRFJ-UVHMKAGCSA-N 550.649 2.240 30 10 KEEE COc1ccc(N2C[C@@H](c3nnc(SCC(N)=O)n3/N=C/c3ccc(OC)cc3OC)CC2=O)cc1 1874199458 ONHOPKZVLIQARS-NXUGVVLJSA-N 510.576 2.284 30 10 KEEE COc1cc(/C=C\C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)ccc1OCC#N 103138214 FYGQSGBOGLZNNJ-OQFOIZHKSA-N 533.990 2.340 30 10 KEEE Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@]3(COS(=O)(=O)c4ccc(C)cc4)OC(C)(C)O[C@@H]3[C@H]2O)cc1 105286012 RWMGKKKBAWACGX-NNXSRULWSA-N 528.601 2.022 30 10 KEEE C/C(=N\Nc1nnc(SCC(=O)N2CCN(CC(=O)NC(C)C)CC2)[nH]1)c1ccc(Br)cc1 253574822 TWXZIWFZBRLYEJ-MFKUBSTISA-N 537.488 2.164 30 10 KEEE 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(OCC(N)=O)cc1)C2=O 1614472657 ZZDYQTIRSVXTKQ-NSKPZTFXSA-N 637.045 2.053 30 10 KEEE C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 1848433769 WOOPUJXMROOOPP-IYZJQTFXSA-N 897.109 2.229 30 10 KEEE COc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2C[C@H](C)O)ccc1OCCN1CCOCC1 1863967505 OMXQMCZWJSFUHC-XDHUDOTRSA-N 541.557 2.274 30 10 KEEE C=CCn1c(C(=O)NCCc2cnc[nH]2)cc2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)ncnc21 1873594697 ZSUOZYVUFHGFAS-UHFFFAOYSA-N 514.590 2.364 30 10 KEEE Cc1c(C=C2SC(=S)N(Cc3ccc(F)cc3)C2=O)c(N2CCN(CCO)CC2)n(C)c(=O)c1C#N 2314435800 OROFRQPUJMAOFK-UHFFFAOYSA-N 527.647 2.220 30 10 KEEE COCCc1nnc(SCC(=O)NCc2ccccc2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2331311029 HCZMVDDRTMKECL-UHFFFAOYSA-N 512.548 2.437 30 10 KEEE Nn1c(N/N=C/c2cccc(O)c2)nnc1SCC(=O)Nc1ccc(I)cc1 20806298 IYSVPKYKTGIFNJ-AWQFTUOYSA-N 509.333 2.479 30 10 KEEE Cc1c(/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(N2CCC[C@H](C)C2)n(C)c(=O)c1C#N 256020880 JVQZGYLBEKWHJR-JDYOZIRPSA-N 506.675 2.190 30 10 KEEE CCc1cccc(CC)c1N1C(=O)[C@@H]2[C@H](c3ccc(C#N)cc3)N[C@](CCCNC(N)=O)(C(=O)O)[C@@H]2C1=O 1088632716 KEZDSEPUTFZXOB-STFWXSJUSA-N 517.586 2.405 30 10 KEEE CC[C@@H]1C[C@@H]2C[C@H]3[C@H](C(=O)C[C@H]4C=CC(O)=C5C(=O)N[C@@H](C5=O)[C@@H](O)CCNC(=O)C=CC[C@H]43)[C@@H]2[C@H]1C 1616183729 GXFBXYRIFPTSTH-RFZWNQGFSA-N 510.631 2.389 30 10 KEEE biogenic 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](O)[C@H](OC(C)=O)[C@H]1OC(C)=O 1848433302 AKMNBGCBZAVJTF-OQSBANCXSA-N 701.766 2.202 30 10 KEEE CCCCCCCCN=c1nc(N2CCC(C(N)=O)CC2)[nH]c(=Nc2ccc3c(c2)C(=O)N(C)C3=O)[nH]1 1871631509 CSPLAJBJNXIMDG-UHFFFAOYSA-N 508.627 2.159 30 10 KEEE CN(CC[S@@](C)(=O)=NC(=O)c1nn(C)c(Cl)c1B1OC(C)(C)C(C)(C)O1)C(=O)OC(C)(C)C 2282553363 WXTYEBDFZHDKSG-MGBGTMOVSA-N 504.846 2.478 30 10 KEEE COc1cc(C=NNc2cnn([C@@H]3CCS(=O)(=O)C3)c(=O)c2Br)cc(Cl)c1OC 2322659973 NORGCHIVPNRDTF-LLVKDONJSA-N 505.778 2.482 30 10 KEEE N#Cc1nnn(Cc2ccc([N+](=O)[O-])cc2)c1NC(=O)CCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O 1870110916 OAQWVFHBNQOQDK-UHFFFAOYSA-N 504.419 2.029 30 10 KEEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCN(c3cncc(-c4cnn(C)c4)n3)CC2)[C@@H]1c1ccc(C#N)cc1 1891546633 DKRCKSDZLOHMHS-UIOOFZCWSA-N 530.658 2.491 30 10 KEEE COC(=O)c1ccc([C@@H]2C(=C(O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCN2CCOCC2)cc1 2296088911 WRULVEVRYPAUAB-HSZRJFAPSA-N 518.570 2.492 30 10 KEEE C=CCN=c1nc(Nc2ccc(S(N)(=O)=O)cc2)[nH]c(N2CCN(CC=Cc3ccccc3)CC2)n1 2326171233 FXTUSRRBTAPKIG-UHFFFAOYSA-N 506.636 2.118 30 10 KEEE C=CCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21 101068095 XLXVRYUQHAEGNO-HMILPKGGSA-N 551.621 2.381 30 10 KEEE Cn1c(=O)c2c(nc(N/N=C/c3ccc(Br)cc3)n2C[C@H](O)COc2ccccc2)n(C)c1=O 109054611 JQEHKTIKKRPHQI-BIXBROTJSA-N 527.379 2.082 30 10 KEEE CC(C)(C)OC(=O)N[C@@H]1[C@@H]2CCO[C@H]2[C@H]1NS(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282345294 GJTJUTMVYNURDS-DRPJVOAASA-N 500.448 2.006 30 10 KEEE CN(CCC1CN(C(=O)OC(C)(C)C)C1)S(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2282505910 KXNKGEQEPVFYQB-UHFFFAOYSA-N 501.480 2.461 30 10 KEEE CCOC(=O)[C@H]1CCCN(c2c(C=C3SC(=S)N(CCOC)C3=O)c(C)c(C#N)c(=O)n2C)C1 2314457530 OCHJGMSMFXYGKL-HNNXBMFYSA-N 504.634 2.193 30 10 KEEE CC(=NNc1nc2c(c(O)nc(=O)n2C)n1C[C@H](O)COc1ccc(C)cc1)c1ccc([N+](=O)[O-])cc1 2327754117 ZEOBQNXNKAINHN-SFHVURJKSA-N 507.507 2.328 30 10 KEEE CO[C@@H]1[C@@H](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](N(C)C)[C@@H]1O 616582510 SUBWVHAACKTENX-FNNDKTQQSA-N 698.895 2.054 30 10 KEEE COC(=O)c1ccc(C=NNc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)n2N)cc1 1084553077 NUYZHXRNBCMCKY-QGZVFWFLSA-N 586.700 2.376 30 10 KEEE N#Cc1ccccc1N=c1nc(N2CCN(c3ccccn3)CC2)[nH]c(N2CCN(c3ccccn3)CC2)n1 1871730797 HKDYABVHADDFOX-UHFFFAOYSA-N 519.617 2.352 30 10 KEEE CC(C)N1C(=O)CS[C@H](C(=O)NCc2cccc(S(=O)(=O)N3CCOCC3)c2)[C@H]1c1ccc(C#N)cc1 1892337963 KSIAJYVAIYGUDZ-RPBOFIJWSA-N 542.683 2.289 30 10 KEEE CS[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1NC(=O)c1nn(C)c(Cl)c1B1OC(C)(C)C(C)(C)O1 2282553435 YBOXFNLMDUVMHH-STQMWFEESA-N 500.858 2.453 30 10 KEEE CCCCOc1c(Br)cc(C=Nn2c(CNC(C)=O)nnc2SCC(N)=O)cc1OC 2330743769 OHUBINNSNRTRBR-UHFFFAOYSA-N 513.418 2.324 30 10 KEEE C#CCN1C(=O)[C@H]2[C@H](C1=O)[C@](Cc1ccc([N+](=O)[O-])cc1)(C(=O)O)N[C@H]2c1cccc(OC(F)(F)F)c1 248004747 PDYHFMNJMDABDO-QPXQOZNCSA-N 517.416 2.438 30 10 KEEE 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)N1CCC[C@H]1C(=O)O 1565537159 GIZFZIKMEJJING-YWPDSARJSA-N 557.640 2.397 30 10 KEEE C=CCn1cc(OCC(=O)NCc2ccco2)c(=O)cc1CN1CCN(Cc2ccc3c(c2)OCO3)CC1 1870537759 OCGITCPFQGXKJX-UHFFFAOYSA-N 520.586 2.369 30 10 KEEE CO[C@H]1C[C@H](CNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)N(C(=O)OC(C)(C)C)C1 2282855029 YSECKPFGQIXTJS-CVEARBPZSA-N 502.464 2.350 30 10 KEEE CC(C)(C)OC(=O)NCC[C@H]1CN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CCO1 2282859587 OEJCDIJLKUHWFX-HNNXBMFYSA-N 502.464 2.352 30 10 KEEE COC(=O)[C@@H]1CCCN1C(=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 1565537265 ZGNCRRCTXKKIPY-LPOWKORRSA-N 573.683 2.277 30 10 KEEE CC[C@](C)(NC(=O)c1ccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1)C(=O)Nc1ccccc1C#N 1866654867 ISOXQWORWBMLII-CVDCTZTESA-N 503.602 2.056 30 10 KEEE Cc1cc(N2CCOCC2)nc(N2CCN(C(=O)[C@H]3SCC(=O)N(C(C)C)[C@H]3c3ccc(C#N)cc3)CC2)n1 1890710483 PSSLGZYZMUIFNT-UIOOFZCWSA-N 549.701 2.236 30 10 KEEE CCN1CCN(CC#CCOC2CCN(S(=O)(=O)c3cc(Br)ccc3F)CC2)CC1 1891300161 VMWHTXRUIRFCAM-UHFFFAOYSA-N 502.450 2.399 30 10 KEEE CC1(C)OB(c2ccc(S(=O)(=O)N[C@H]3CCOC[C@@H]3NC(=O)OCc3ccccc3)s2)OC1(C)C 2267713989 GYOSRPTYTXYUKU-ROUUACIJSA-N 522.454 2.410 30 10 KEEE Cc1csc(C(=O)N2CCS(=O)(=O)CCN2C(=O)OC(C)(C)C)c1B1OC(C)(C)C(C)(C)O1 2281994156 LPCLARPNAAPNNI-UHFFFAOYSA-N 500.448 2.378 30 10 KEEE Cn1nc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@@]1(C)CCCN(C(=O)OCc2ccccc2)C1 2282342042 BIEBMNZNWYCOOD-DEOSSOPVSA-N 518.445 2.189 30 10 KEEE CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(C=NCCO)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@@H]1O 2297475792 DCUGDHFMGSIDFG-GXWSSVPASA-N 591.742 2.298 30 10 KEEE COc1cc([C@H](C)OC(=O)ON2C(=O)CCC2=O)c([N+](=O)[O-])cc1OCCCC(=O)NCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21 2333120644 WXAMRLAFOFNACR-XLIYYUAFSA-N 840.906 2.049 30 10 KEEE COc1cc(C=NNc2nc(SCC(=O)NCc3ccc4c(c3)OCO4)n[nH]2)c([N+](=O)[O-])cc1O 1084418300 HYYIJPOKSDIULB-UHFFFAOYSA-N 501.481 2.010 30 10 KEEE C#CCOCCOCCOCCOCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C 2080389370 FTLDORQHAGSPKF-CKIYMEHHSA-N 672.845 2.317 30 10 KEEE CC(C)(C)OC(=O)N[C@@](C)(CO)CNS(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1 2282873306 JVGFUYPYDSUMCB-OAQYLSRUSA-N 504.842 2.193 30 10 KEEE Cc1c(C=C2SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(NCc2ccc3c(c2)OCO3)n(C)c(=O)c1C#N 2314523468 WADQRIJQCSEXCX-OAHLLOKOSA-N 558.663 2.295 30 10 KEEE CON(C)S(=O)(=O)c1cccc(C(=O)N2C[C@@H](C)S/C2=N/c2cccc(S(=O)(=O)N(C)C)c2)c1 102902435 LBAQXPGAWHAEID-UCMDFWOYSA-N 526.662 2.384 30 10 KEEE C/C=C(/Nc1c2c(c(O)c3c(OC)cccc13)C(=O)C1=C(C[C@](O)(C(C)=O)C[C@@H]1O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1)C2=O)C(=O)OCC 161750792 RQQUQVATMPPLFV-PZBJUDOASA-N 638.670 2.431 30 10 KEEE CCN(CC)c1c(C=NNc2nc(SCC(=O)N3CCN(C)CC3)n[nH]2)c(C)nn1-c1ccccc1 1084247984 KIGSUOCFMFOKNH-UHFFFAOYSA-N 510.672 2.457 30 10 KEEE Cc1cccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N2CCC(OCC#CCN3CCN(C(C)C)CC3)CC2)c1 1890949663 UHGRBSGSJIXDCY-HHHXNRCGSA-N 530.735 2.185 30 10 KEEE C[C@@H](C[S@@](C)(=O)=NS(=O)(=O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1)NC(=O)OC(C)(C)C 2282349053 UBGREIRANYWOSF-BAJJSZBSSA-N 503.452 2.081 30 10 KEEE CC(C)(C)OC(=O)NCC12CC(NS(=O)(=O)c3ccc(B4OC(C)(C)C(C)(C)O4)s3)(CO1)C2 2282850345 NUJZDQZJPVEKBE-UHFFFAOYSA-N 500.448 2.152 30 10 KEEE COc1ccc(CN2C(=O)c3ccc(C(=O)N[C@H](CO)C(=O)N[C@H](C#N)c4ccc(C)cc4)cc3C2=O)cc1 1867458088 WXUQPJREESGONF-JWQCQUIFSA-N 526.549 2.272 30 10 KEEE CO[C@H]1CN(C(=O)OCc2ccccc2)[C@](C)(C(=O)N=c2nc(B3OC(C)(C)C(C)(C)O3)[nH]s2)C1 2268646178 SUPDMHFXSXSFPM-MWTRTKDXSA-N 502.402 2.014 30 10 KEEE CC1(C)OB(c2cccc(S(=O)(=O)NC[C@@H]3CN(C(=O)OCc4ccccc4)CCO3)c2)OC1(C)C 2282865601 WMXMEEDKCITJRO-OAQYLSRUSA-N 516.425 2.302 30 10 KEEE O=C(CN1CCN(CCNC=C2C(=O)CC(c3cccs3)CC2=O)CC1)NC1Cc2ccccc2C1 104046821 QKFBVMKGDZESCE-UHFFFAOYSA-N 506.672 2.138 30 10 KEEE COc1ccc(Br)cc1/C=N/Nc1nnc(SCC(=O)Nc2nnc(SCC(N)=O)s2)[nH]1 104440810 ZFBLEKQNMWTNHI-PTXOJBNSSA-N 558.469 2.182 30 10 KEEE Cc1cc(C(=O)Oc2ccc(C=NNc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc([N+](=O)[O-])c1 254412031 GYWOQOYADPIMNO-UHFFFAOYSA-N 548.560 2.427 30 10 KEEE CN1C(=O)COc2ccc(NC(=O)NS(=O)(=O)c3ccc(CCNC(=O)c4cccc(C#N)c4)cc3)cc21 1859002610 HNUIKHDNSSERFO-UHFFFAOYSA-N 533.566 2.396 30 10 KEEE C=CCN(CC=C)C(=O)[C@H](CCSC)NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 1862251577 XEVMCYGAURKICH-FQEVSTJZSA-N 516.085 2.413 30 10 KEEE Cc1nc2ncccc2c(=O)n1C1CN(C(=O)[C@@H]2SCC(=O)N(C(C)C)[C@@H]2c2ccc(C#N)cc2)C1 1891467241 FTEOZAVFKYFBAQ-DHIUTWEWSA-N 502.600 2.449 30 10 KEEE Cc1sc(C)c(S(=O)(=O)NN2CCN(C(=O)OC(C)(C)C)CC2)c1B1OC(C)(C)C(C)(C)O1 2282493953 YLVNERBYGBIDGD-UHFFFAOYSA-N 501.480 2.410 30 10 KEEE C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C=NCCN3CCOCC3)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1 2297638666 BKFYIZLRTHFTNH-FQCPQJLUSA-N 516.679 2.102 30 10 KEEE C=C1C(=O)[C@@]23C[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@H]2[C@]1(C)[C@@H](C[C@H]3OC(C)=O)C(C)(C)[C@H](OC(C)=O)C[C@H]1OC(C)=O 96929716 UHAGZLPOLNCLEQ-RMFBMWHGSA-N 534.602 2.292 30 10 KEEE CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OCC(N)=O)cc2)cc1 100874617 JVYMFRMEGSYBCW-AREMUKBSSA-N 537.613 2.496 30 10 KEEE CSC1=CC2=C(C(=O)c3ccc([C@H]4C[C@@H](O[C@H]5CC[C@H](O[C@H]6C[C@@H](O)[C@H](O)[C@@H](C)O6)[C@H](C)O5)[C@H](O)[C@@H](C)O4)c(O)c3C2=O)[C@@]2(O[C@H]3CC[C@H](O)[C@H](C)O3)C(=O)C[C@](C)(O)C[C@@]12O 256008485 WDNBUGBJVRAIKE-JGRVRNPESA-N 890.998 2.178 30 10 KEEE CCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@H](COC(C)=O)O[C@@H]1O[C@H]1[C@H](COC(C)=O)O[C@H](OC[C@H](O)CCCCCCCCCCC[C@H](O)CC(=O)O)[C@@H](O)[C@@H]1O 1615811171 YNJGTZLINSMDCJ-RLNGDRJXSA-N 838.982 2.168 30 10 KEEE C=CCN(CC=C)c1nc(NC(=O)CNC(=O)c2ccc(Cl)cc2Cl)n([C@H]2CCS(=O)(=O)C2)n1 1870002603 QRWXIFCJYJYSPY-HNNXBMFYSA-N 527.434 2.491 30 10 KEEE C=CCN=c1nc(N2CCN(c3cccc(Cl)c3)CC2)[nH]c(=Nc2ccc3c(c2)C(=O)N(C)C3=O)[nH]1 1871631899 ITHTUFYZNWJBIR-UHFFFAOYSA-N 504.982 2.263 30 10 KEEE CCN1CCN(CC#CCOC2CCN(C(=O)C3CN(c4nc5ccc(OC)cc5s4)C3)CC2)CC1 1890730997 RJJHMVZGVKZMIY-UHFFFAOYSA-N 511.692 2.390 30 10 KEEE C=CC1(NS(=O)(=O)c2ccc(I)c(C(=O)O)c2)CN(C(=O)OC(C)(C)C)C1 2196123075 WZNMBOWYTATXLM-UHFFFAOYSA-N 508.334 2.443 30 10 KEEE CCOC(=O)c1sc(N2CCOCC2)nc1C[C@@H](C#N)c1nc(N2CCOCC2)sc1C(=O)OCC 33356335 NWPWRZXTNNKMGW-HNNXBMFYSA-N 535.648 2.476 30 10 KEEE COCCn1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(I)cc3)[nH]2)cn1 253568280 KZZHWWLNCFTBPK-UFWORHAWSA-N 526.364 2.429 30 10 KEEE CCOc1ccccc1NC(=O)CSc1nnc(NN=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1N 1084366734 OEUQZUKIRPSEHQ-UHFFFAOYSA-N 501.485 2.384 30 10 KEEE Nn1c(NN=Cc2cccc(O)c2)nnc1SCCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 1084534365 BWRQXYKQECHFDR-UHFFFAOYSA-N 530.636 2.049 30 10 KEEE CC(=O)Oc1ccc(C[C@H](NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)C(=O)Nc2ccc(C#N)cc2)cc1 1866592537 YFAKWGSNHDSSQG-NDEPHWFRSA-N 589.674 2.399 30 10 KEEE CN1CCN(Cc2cc(=O)c(OCC(=O)Nc3sc4c(c3C#N)CCC4)cn2Cc2ccccn2)CC1 1870324471 LUSFDANSFMOCPJ-UHFFFAOYSA-N 518.643 2.478 30 10 KEEE CCN1CCN(CC#CCOC2CCN(C(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)CC2)CC1 1890925601 YYWLHORMIYNCLC-UHFFFAOYSA-N 530.735 2.369 30 10 KEEE CC(C)(C)OC(=O)N1C[C@H]2OCCN(S(=O)(=O)c3ccc(B4OC(C)(C)C(C)(C)O4)s3)[C@@H]2C1 2282337003 ISGAABIVZIATBN-HUUCEWRRSA-N 500.448 2.056 30 10 KEEE CC(C)(C)OC(=O)N1CC[C@@](O)(CCNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282418870 LFWMBMJBWSBWKN-NRFANRHFSA-N 502.464 2.088 30 10 KEEE COC1(CCNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CN(C(=O)OC(C)(C)C)C1 2282849112 WUOITASVPLFPQB-UHFFFAOYSA-N 502.464 2.352 30 10 KEEE NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N=C3NC(=O)C(=C4C(=O)Nc5ccccc54)S3)s2)cc1 2314952299 ZSAZQRZZMWADCN-UHFFFAOYSA-N 573.663 2.130 30 10 KEEE COc1cccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)[nH]2)c1O 104439660 DYCDVZXODPCSNO-YDZHTSKRSA-N 531.620 2.480 30 10 KEEE CO[C@@H]1[C@@H](O[C@H]2O[C@H](C)[C@H](O[C@@H]3C[C@](C)(O)[C@H](OC(=O)CC(C)C)[C@@H](C)O3)[C@H](N(C)C)[C@@H]2O)[C@H](CC=O)C[C@H](C)C(=O)/C=C/[C@@H]2O[C@@H]2C[C@@H](C)OC(=O)C[C@H]1OC(C)=O 575338466 FQVHOULQCKDUCY-PBFJQCGXSA-N 841.989 2.433 30 10 KEEE Cc1c(C=C2SC(=S)N(CC(=O)O)C2=O)c(N2CCN(c3ccc(F)cc3)CC2)n(C)c(=O)c1C#N 2314457823 YTXFZVSIUYEEOT-UHFFFAOYSA-N 527.603 2.317 30 10 KEEE CCCn1c(N2CCN(C)CC2)c(/C=C2/SC(=S)N(CCCC(=O)O)C2=O)c(C)c(C#N)c1=O 33812628 PAQGTZZTLQETRP-QGOAFFKASA-N 503.650 2.256 30 10 KEEE CCC(=O)O[C@@H]1C(C)(C)[C@@H]([C@H](O)C(=O)OC)[C@@]2(C)C(=O)[C@]1(O)[C@@H]1O[C@@]13[C@H]1CC(=O)O[C@H](c4ccoc4)[C@@]1(C)CC[C@@H]32 1076499744 FZBGZDZLYSLJFE-LEMNYRBUSA-N 574.623 2.270 30 10 KEEE 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(N)=O)C(=O)O)C(C)C)CC[C@@]4(C)[C@H]3CC[C@]21C 1565536530 ABINSSSHOUBAOH-NBOGRBRCSA-N 598.741 2.272 30 10 KEEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cc(OC)c(O)c(OC)c2)cc1F 1862646350 DMRNMSLPLZJNKX-JOCHJYFZSA-N 516.522 2.468 30 10 KEEE CCCCN(CCO)Cc1cc(=O)c(OCC(=O)Nc2sc3c(c2C#N)CCC3)cn1CCN(C)C 1870324526 NYNVTRMDYQLGBN-UHFFFAOYSA-N 515.680 2.444 30 10 KEEE C=CCn1c(C(=O)NC[C@H](c2ccccc2)N2CCCC2)cc2c(N3CCN(CCO)CC3)ncnc21 1873595352 ZFPNMWLAXUOCKM-RUZDIDTESA-N 503.651 2.299 30 10 KEEE C#CCOCCOCCS(=O)(=O)CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 1882836439 FDUBXVMQSBVOGX-XMMPIXPASA-N 515.584 2.450 30 10 KEEE CC(C)(C)OC(=O)NCc1nc(=NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)s[nH]1 2267373327 BQJTWEYSTYDPKL-UHFFFAOYSA-N 502.449 2.146 30 10 KEEE CN(C[C@@H](O)CNC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2282843791 SIBZAELXSUEVNT-HNNXBMFYSA-N 504.842 2.145 30 10 KEEE COCC1(NC(=O)OC(C)(C)C)CC(NS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282850819 TZJFUUOMYJWXRJ-UHFFFAOYSA-N 502.464 2.398 30 10 KEEE C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C=NCC#N)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)C[C@@H](O)[C@H]1O 2297638777 RAMCBZHYSSVMCY-QXWYOPIRSA-N 572.699 2.175 30 10 KEEE COc1cc(C=NNc2nc3c(c(O)nc(=O)n3C)n2C[C@H](O)c2ccccc2)cc(Br)c1O 2327753861 HBSXGERAOHVMDW-HNNXBMFYSA-N 529.351 2.492 30 10 KEEE Nn1c(NN=Cc2cccc3ccccc23)nnc1SCCC(=O)Nc1ccc(S(N)(=O)=O)cc1 1084498530 XGHUSHRTNONZFN-UHFFFAOYSA-N 510.605 2.359 30 10 KEEE CCOc1cc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n[nH]2)ccc1O 1084592685 RACPABJUSJNHES-UHFFFAOYSA-N 561.646 2.107 30 10 KEEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)/C(=C\Nc3ccc(N(CC(N)=O)S(C)(=O)=O)cc3)C(=O)C[C@@H]1C)C2=O 1615247000 QGIAOUNTTCANBS-SNKXCDLLSA-N 592.026 2.096 30 10 KEEE C=CCN1C(=O)COc2ccc(C(=O)[C@H](C)N3CCN(S(=O)(=O)c4ccc(NC(C)=O)cc4)CC3)cc21 1858635711 QTQKXBYMNNTJNJ-SFHVURJKSA-N 526.615 2.134 30 10 KEEE COc1cc(/C=N/Nc2cnn([C@@H]3CCS(=O)(=O)C3)c(=O)c2Br)cc(Cl)c1OC 1873527163 NORGCHIVPNRDTF-MFSHBQKOSA-N 505.778 2.482 30 10 KEEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCN(Cc3nnnn3-c3ccc(F)cc3)CC2)[C@@H]1c1ccc(C#N)cc1 1892000959 RBVXPHBFYVNUOL-UIOOFZCWSA-N 548.648 2.411 30 10 KEEE CC(C)(C)OC(=O)N1CCCO[C@@H](CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282851731 GIAQMPNOQXRKML-HNNXBMFYSA-N 502.464 2.352 30 10 KEEE CO[C@@H]1CN(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C[C@H]1NC(=O)OC(C)(C)C 2282883899 HISIBHXQXKKEDE-HZPDHXFCSA-N 502.464 2.101 30 10 KEEE CC(C)(C)OC(=O)N1C[C@H](Nc2ncc(Cl)cc2B2OC(C)(C)C(C)(C)O2)[C@H](S(C)(=O)=O)C1 2364915279 DAVKKVMBIJXBKC-JKSUJKDBSA-N 501.842 2.479 30 10 KEEE C=CCN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N(C)C)c3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21 101075875 HHGYFKFOTQZVIT-GDJIYFAZSA-N 551.621 2.381 30 10 KEEE COCc1nnc(CSc2n[nH]c(NN=Cc3c(C)nn(-c4ccccc4)c3N3CCOCC3)n2)o1 1083980081 RNXLKLKCESLBRC-UHFFFAOYSA-N 510.584 2.403 30 10 KEEE CCC[C@H](NC(=O)c1ccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1)C(=O)Nc1ccccc1C#N 1866647149 KHIATRWYJLSSGD-FPOVZHCZSA-N 503.602 2.056 30 10 KEEE CC(C)N1C[C@H](c2nnc(SCC(=O)NCc3ccco3)n2/N=C/c2ccc(O)c([N+](=O)[O-])c2)CC1=O 1874336662 CHQGYDDRSZCQTP-DTKBVBGUSA-N 527.563 2.500 30 10 KEEE CC(C)(C)OC(=O)NCc1nc(=NS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)s[nH]1 2282842773 CRMZIYXQXITGSB-UHFFFAOYSA-N 516.476 2.287 30 10 KEEE CC(C)(C)OC(=O)N1CC[C@@](CF)(NS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C1 2282845720 YECFDPUHBNMAHZ-FQEVSTJZSA-N 505.443 2.211 30 10 KEEE COC(=O)c1ccc([C@H]2C(=C(O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCN2CCOCC2)cc1 2296933347 GVGNSIMXIZLDJE-QHCPKHFHSA-N 504.543 2.183 30 10 KEEE COc1ccc(N2NOC(=O)/C2=C\C(=NC(=O)c2ccccc2)C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1 585673904 YGINJGUCTJXRFL-USGWRKQCSA-N 543.536 2.221 30 10 KEEE C[C@@]12C=CC(=O)C=C1CC[C@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NC[C@H]1CCCO1 1076211968 VZAWVTSMJHPGPY-WNOFUSPGSA-N 543.657 2.184 30 10 KEEE Cc1ccc([C@H](C#N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccc3c(c2)C(=O)N([C@H](C)C(=O)O)C3=O)cc1 1867487344 DWNMGWSQYWBOAU-XATISFHKSA-N 554.559 2.492 30 10 KEEE C[C@H](c1nscc1B1OC(C)(C)C(C)(C)O1)N(C)S(=O)(=O)CCCN1C(=O)c2ccccc2C1=O 2130040434 DJVBQMXMPBYRQO-OAHLLOKOSA-N 519.454 2.451 30 10 KEEE CC(C)(C)OC(=O)N1CC[C@@H](O)[C@H](NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2282827982 HBXUUHBDEJPQNJ-ZIAGYGMSSA-N 522.882 2.349 30 10 KEEE Cc1cc(S(=O)(=O)N2C[C@H](O)C[C@@H]2CNC(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282840273 FPTDQWVWXFTUNQ-HUUCEWRRSA-N 502.464 2.004 30 10 KEEE C=CCOC(=O)[C@@H]1O[C@@H](OC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)[C@@H](O)[C@@H](O)[C@@H]1O 98088097 WNQJKISLWOVAQH-YKZCJQPKSA-N 512.342 2.360 30 10 KEEE Cc1cccc(OC[C@H](O)Cn2c(N/N=C/c3cc(O)ccc3Br)nc3c2c(=O)n(C)c(=O)n3C)c1 106406485 JHOZYUGYGWHYEN-HOPNPLPASA-N 557.405 2.096 30 10 KEEE C=CCN1C(=O)C(=NNC(=S)Nc2ccc(C(=O)OCC)cc2)c2cc(S(=O)(=O)N3CCOCC3)ccc21 263631266 JCOLRHDIRSPXMR-UHFFFAOYSA-N 557.654 2.108 30 10 KEEE CSCC[C@H](NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3[C@@H](O)C[C@]21C)C(=O)O 1565536767 JMHBPDMXNPKEIY-NOTAKQOGSA-N 593.739 2.435 30 10 KEEE C=CCN(CC=C)C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)c1ccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1 1868642055 KNQBEIYKNNHRKG-BJKOFHAPSA-N 548.658 2.328 30 10 KEEE Cc1nc(SCc2cc(=O)c(OCC(=O)NCCCO)cn2CCc2cnc[nH]2)c(C#N)c(C)c1C 1870235208 OWFJBGCOLIHNAS-UHFFFAOYSA-N 510.620 2.176 30 10 KEEE CCOC(=O)[C@@H]1CCCN(c2c(C=C3SC(=S)N([C@H]4CCS(=O)(=O)C4)C3=O)c(C)c(C#N)c(=O)n2CC)C1 2314461398 KCUKFAPYNUZSAJ-SJORKVTESA-N 578.738 2.216 30 10 KEEE CCCn1c(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 256020842 CZCADNOIYGRQAQ-MKBJBXRBSA-N 550.728 2.440 30 10 KEEE C=CCSc1nnc(NC(=O)CSc2nnc(NN=Cc3ccc(C(=O)OC)cc3)n2N)s1 1083896335 KDPSJXFGPNOQJI-UHFFFAOYSA-N 505.611 2.085 30 10 KEEE COc1ccc(OCc2ccc(C=NNc3nc(SCC(=O)N4CCN(CC(=O)NC(C)C)CC4)n[nH]3)o2)cc1 1084125275 PTCJVTPAHOWIPA-UHFFFAOYSA-N 570.676 2.192 30 10 KEEE CCOC(=O)N1CCN(C(=O)[C@@H](CSCc2ccccc2)N=C2NS(=O)(=O)c3ccccc32)CC1 1869928022 NAUSIYMKQYWUIO-HXUWFJFHSA-N 516.645 2.328 30 10 KEEE COc1ccc(CCN2C[C@H](C(=O)Nc3c(C#N)nnn3-c3ccc4nc[nH]c4c3)CC2=O)cc1OC 1870148737 BELNZSVPGHEQMN-MRXNPFEDSA-N 500.519 2.062 30 10 KEEE CCCOC(=O)CSc1nnc(CNC(C)=O)n1N=Cc1cc(Br)c(O)c(OC)c1 2330798706 JSZAUVQUKZHQAG-UHFFFAOYSA-N 500.375 2.318 30 10 KEEE CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1O[C@H](O)[C@H](NC(C)=O)[C@H](O[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)O)C(N)=O)[C@H]1O 644163943 DWCYDOMADJBCEO-CBFSZELZSA-N 758.951 2.487 30 10 KEEE COc1cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCN(C)C)ccc1OCCN1CCOCC1 1862575640 BHDPDOWEXZIAJW-RUZDIDTESA-N 524.618 2.128 30 10 KEEE CO[C@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@H]1O 2037670923 IEMDOFXTVAPVLX-UVJGCAMMSA-N 785.969 2.443 30 10 KEEE CC(C)(C)OC(=O)NCCc1nnc(NS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)o1 2282334224 YWVXAVINDHVKAD-UHFFFAOYSA-N 500.408 2.298 30 10 KEEE CC(C)(C)OC(=O)N[C@@H]1[C@@H]2CCO[C@@H]2[C@H]1NS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282347195 UOJJHEVNLWDIFQ-ORQFMDKSSA-N 500.448 2.006 30 10 KEEE CC1(C)OB(c2ccccc2S(=O)(=O)NC[C@H]2CN(C(=O)OCc3ccccc3)CCO2)OC1(C)C 2282354236 NVDFYBUIIQBRBY-FQEVSTJZSA-N 516.425 2.302 30 10 KEEE Cc1scc(C(=O)N2CCS(=O)(=O)CCN2C(=O)OC(C)(C)C)c1B1OC(C)(C)C(C)(C)O1 2369541593 JUZBJRPYQSIPJH-UHFFFAOYSA-N 500.448 2.378 30 10 KEEE COCCCn1c(=O)/c(=C/c2ccc(NC(C)=O)cc2)s/c1=C(C#N)\C(O)=N\c1ccc(C(=O)O)cc1 33421132 LUECLIYYDKEDEK-RXGDTHHRSA-N 520.567 2.394 30 10 KEEE COc1cc([C@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1OCCN1CCOCC1 1863938475 ZAJLTZOMWIESAB-NDEPHWFRSA-N 581.666 2.412 30 10 KEEE CC(C)(NC(=O)c1ccc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1cccc(C#N)c1 1866902181 GAHQOESXBDJAAD-QHCPKHFHSA-N 509.632 2.014 30 10 KEEE C=CCn1cc(OCC(=O)N=c2nc3nc(C)cc(C)n3[nH]2)c(=O)cc1CNc1cccc(NC(C)=O)c1 1870853099 RFMGUUPFKHNOOS-UHFFFAOYSA-N 516.562 2.099 30 10 KEEE C=CCNC(=O)[C@H](C)S(=O)(=O)CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2074768677 SIEQXGGBTOUOKQ-KSFYIVLOSA-N 500.573 2.474 30 10 KEEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C[C@@H]1CCO 2282859937 SPIBMCZYGNAWOM-HNNXBMFYSA-N 502.464 2.040 30 10 KEEE C[C@@H](NC(=O)OC(C)(C)C)[C@@H]1CN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CCO1 2282865827 ZGDTYRSURKBDKN-ZBFHGGJFSA-N 502.464 2.350 30 10 KEEE COc1cc(C=Nn2c(C)nnc2SCC(=O)NCc2ccco2)ccc1OCCN1CCOCC1 2321136057 JLMJILUVLXQMGO-UHFFFAOYSA-N 514.608 2.190 30 10 KEEE COc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC 103916867 IQCYKDWCDSPBBW-NXLSWJSLSA-N 540.569 2.238 30 10 KEEE COc1ccc(OC[C@@H](O)Cn2c(N/N=C\c3cc(Br)ccc3OC)nc3c2c(=O)n(C)c(=O)n3C)cc1 105638673 YZMUSORDNQWFFN-KHPGLPLVSA-N 587.431 2.099 30 10 KEEE CC(C)[C@H](NC(=O)CCOCCOCCOCCNC(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CO)cc1 1857792297 XBZPASAZKMZZJP-SEAIMCLSSA-N 870.017 2.474 30 10 KEEE CC1(C)C=C2[C@H]3CC[C@@H]4[C@@]5(C=O)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](O)C1 2080448477 MLRXUADJPMXOQN-FJEBRDBESA-N 808.959 2.152 30 10 KEEE COC(=O)[C@]12Oc3ccc(-c4ccc5c(c4O)C(=O)C4=C(O)C[C@@H](C)[C@@H](O)[C@@]4(C(=O)OC)O5)c(O)c3C(=O)C1=C(O)C[C@@H](C)[C@@H]2O 150347861 DRYDKQOPVBDZMQ-ZYTUNARQSA-N 638.578 2.164 30 10 KEEE biogenic,in-vitro Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nc(SCC(=O)Nc2ccc3c(c2)C(=O)NC3=O)n[nH]1 1084240452 FVQOHEULTCKFNG-UHFFFAOYSA-N 586.638 2.196 30 10 KEEE COc1cc(C=NNc2nnc(SCC(=O)Nc3ccc(N(C)C)cc3)n2N)cc(OC)c1OC 1084274715 IZXCIUVFNNVVAF-UHFFFAOYSA-N 500.585 2.261 30 10 KEEE Cc1nn(CCO)c(C)c1C=NNc1nc(SCC(=O)Nc2ccc(I)cc2)n[nH]1 1084418357 FWRIZWXNOTXTKL-UHFFFAOYSA-N 540.391 2.392 30 10 KEEE COc1cccc(C(=O)C2=C(O)C(=O)N(C[C@@H](C)O)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)c1 1862710736 CITDCZIMDDXEJV-CJAUYULYSA-N 526.586 2.374 30 10 KEEE CC(=O)N1CCN(C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)CC1 1868781815 ANQPPFKESNSQQS-BJKOFHAPSA-N 523.659 2.149 30 10 KEEE C=CCn1cc(OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)cc1CN1C[C@H](C)O[C@@H](C)C1 1870598491 IRGFFSSODSYROC-PMACEKPBSA-N 521.618 2.459 30 10 KEEE CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C=O)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1 2080447245 IOSPNHQLFCBFTR-OHDHSHMLSA-N 808.959 2.152 30 10 KEEE CC(C)(C)OC(=O)N[C@@H]1CC[S@@](=O)(=NS(=O)(=O)c2ccccc2B2OC(C)(C)C(C)(C)O2)C1 2282843471 NXARSCRQNNEZJD-YPSMLTEGSA-N 500.448 2.440 30 10 KEEE C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34C=NCCN3CCOCC3)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 2297472518 BKFYIZLRTHFTNH-QKLAICLRSA-N 516.679 2.102 30 10 KEEE COc1cc(C=Nn2c(SCC(N)=O)nnc2[C@H]2CC(=O)N(Cc3ccccc3)C2)cc(OC)c1OC 2325918286 XASZUVAKKXSSKF-SFHVURJKSA-N 524.603 2.280 30 10 KEEE COC(=O)c1ccc(CSc2nnc(CNC(C)=O)n2N=Cc2cc3c(cc2[N+](=O)[O-])OCCO3)o1 2330761704 FMXOLFBKLACDNK-UHFFFAOYSA-N 516.492 2.148 30 10 KEEE CO[C@@H]1[C@@H](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 575231194 ACTOXUHEUCPTEW-QLUXTZMOSA-N 843.065 2.325 30 10 KEEE C=C1[C@@H]2C(=O)[C@H]3[C@H]4N(C)[C@@H]5C[C@@]3([C@H]1OC(C)=O)[C@@H]([C@H]2OC(C)=O)[C@]41[C@@H](OC(C)=O)[C@H](OC(=O)c2ccccc2)C[C@](C)(C=O)[C@H]51 1078018270 COSBAEJVJIUFND-SUFYZABESA-N 619.667 2.306 30 10 KEEE C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C)C(=O)N[C@H](CCSC)C(=O)O)CC[C@@]4(C)[C@@H]3[C@H](O)C[C@]21C 1565535877 ROTCNZAVWSFMFU-NPXUYALTSA-N 603.782 2.484 30 10 KEEE COC1(CCNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CN(C(=O)OC(C)(C)C)C1 2282331303 LYYMOKYOOLEQBC-UHFFFAOYSA-N 502.464 2.352 30 10 KEEE Cn1nc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC[C@H]1CN(C(=O)OC(C)(C)C)CCN1Cc1ccccc1 2282334019 WGZNCQWCTRKJHG-NRFANRHFSA-N 575.541 2.119 30 10 KEEE Cc1nc(S(=O)(=O)N(C)[C@H]2CC[C@H]2NC(=O)OCc2ccccc2)c(B2OC(C)(C)C(C)(C)O2)n1C 2282866098 DFTAAHMRXHPMIR-MOPGFXCFSA-N 518.445 2.106 30 10 KEEE CN1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3nnc(NN=C4CCCCC4)[nH]3)cc2)CC1 20836448 QCAPUFMLXSOUBV-UHFFFAOYSA-N 506.658 2.204 30 10 KEEE CN1C(=O)[C@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2Cc2cccnc2)c2ccccc21 101075514 VHCFWOOSKJKXJF-GDLZYMKVSA-N 574.615 2.012 30 10 KEEE CS(=O)(=O)O[C@@H]1[C@@H]2CC[C@]3(Br)[C@H](OS(C)(=O)=O)[C@@H]4CC[C@]1(Br)[C@@H]4[C@@H]23 309741695 SBFNJEFDJHHPGJ-PBZYYZEGSA-N 508.250 2.023 30 10 KEEE COCCN1CC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H]2CN(C(=O)c3cccc(C#N)c3)C[C@H]2c2cccc(c2)OCC(=O)N[C@H](CC(C)C)C1=O 1615709521 QEFKMNWRHSZNCJ-FZCXESBVSA-N 722.843 2.408 30 10 KEEE CCCCCCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(O)c(OCC)c1 1865722823 ANIWWHSLXBHZLA-LJQANCHMSA-N 500.596 2.360 30 10 KEEE C=CCN(CC=C)C(=O)[C@@H](CCSC)NC(=O)c1ccc(N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1 1868811447 QFMYHULUZFIWBC-DNQXCXABSA-N 534.748 2.048 30 10 KEEE C=CCn1cc(OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)cc1CN1C[C@@H](C)O[C@H](C)C1 1870598492 IRGFFSSODSYROC-WOJBJXKFSA-N 521.618 2.459 30 10 KEEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCN(c3ccc(-n4cccn4)nn3)CC2)[C@H]1c1ccc(C#N)cc1 1891019549 FIGSLAVTHDRIOF-RPBOFIJWSA-N 516.631 2.276 30 10 KEEE Cc1cccc(-n2ncc3c(=O)n4c(nc32)S[C@@H](CC(=O)N2CCC[C@@H](Oc3nccnc3C#N)C2)C4)c1 1892230288 NAMXNEGVBMLWOH-MOPGFXCFSA-N 528.598 2.487 30 10 KEEE COCC1(NC(=O)OC(C)(C)C)CC(NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282852150 LNQRMQVTPDFYHY-UHFFFAOYSA-N 502.464 2.398 30 10 KEEE CN(C)S(=O)(=O)c1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2)cc1 2296110775 YJZWAODQYUIZFI-HSZRJFAPSA-N 513.616 2.081 30 10 KEEE COCCSc1nnc(NC(=O)CSc2nnc(N/N=C/c3c(C)nn(C(C)C)c3C)n2N)s1 20911688 KWEUDRASLDKCLA-DNTJNYDQSA-N 525.690 2.153 30 10 KEEE Cc1cc(O)c2c(c1)C(=O)[C@@]13C(=C(O)[C@H]4[C@H](O)[C@@H]1[C@@H]1[C@@H](O)[C@@H]3C(O)=C3C(=O)c5c(O)cc(C)cc5C(=O)[C@]314)C2=O 105565935 OYNIPTDPTUSUAY-JCYLFXICSA-N 542.496 2.011 30 10 KEEE C=CCO[C@H]1[C@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@H](O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H](COCc2ccccc2)O[C@@H](OC)[C@H]1NC(C)=O 575416463 AKMNBGCBZAVJTF-STMXYMJGSA-N 701.766 2.202 30 10 KEEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(N3CC(C(=O)NCCc4nc(C)no4)C3)C[C@@H]1C)C2=O 1615248442 ABNPAHUMOANOMP-UOXLDJKESA-N 530.965 2.146 30 10 KEEE O=C(O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)cc1 1862608201 IXXQYAVDSQWUNA-QHCPKHFHSA-N 508.527 2.457 30 10 KEEE C=CCN(CC=C)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1 1868596360 QZTWZZQPYXZRMK-VWLOTQADSA-N 510.660 2.164 30 10 KEEE C=CCn1c(C(=O)N2CCC(C(N)=O)CC2)cc2c(N3CCN(c4ccc(OC)cc4)CC3)ncnc21 1873560689 IVHKXVLKSYPLDR-UHFFFAOYSA-N 503.607 2.290 30 10 KEEE CO[C@@H]1O[C@H]([C@H](C)[C@@H]2CC[C@@H]3C4=CC(=O)[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@@H]4CC[C@@]32C)CC[C@@H]1C 2112807362 WBAQZGCULGWMSH-VMGVJLIGSA-N 752.939 2.205 30 10 KEEE Cc1sc(C)c(S(=O)(=O)NCC2(NC(=O)OC(C)(C)C)COC2)c1B1OC(C)(C)C(C)(C)O1 2282504647 RWALPQZAIXUIKZ-UHFFFAOYSA-N 502.464 2.236 30 10 KEEE CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C[C@H]1C 208084603 AHRZHVUDETXCFF-IEBWSBKVSA-N 503.453 2.362 30 10 KEEE COc1cc(C=NNS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)ccc1OCC(=O)N1C[C@H](C)O[C@H](C)C1 254820665 VYJITHCCHLDXSE-CALCHBBNSA-N 520.564 2.239 30 10 KEEE COC(=O)[C@H]1C(=NNS(=O)(=O)c2ccc(C)cc2)C[C@](C)(O)[C@H](C(=O)OC)[C@H]1c1ccc(OC)cc1 575733537 RJQULRSKQZVKEF-UEOMBKFZSA-N 518.588 2.155 30 10 KEEE CSC(C)=NOC(=O)N(C)[S@@](=O)OC[C@H](CO[S@@](=O)N(C)C(=O)ON=C(C)SC)O[S@@](=O)N(C)C(=O)ON=C(C)SC 725428941 RBKWTUTYSCBTND-MISZQNTFSA-N 716.886 2.435 30 10 KEEE CCOc1ccccc1NC(=O)CSc1nnc(NN=Cc2cc(OC)c(O)c([N+](=O)[O-])c2)n1N 1084008225 JAGTZEXXPRVONI-UHFFFAOYSA-N 502.513 2.190 30 10 KEEE CC(=O)O[C@@H]1O[C@](COCc2ccccc2)(COS(C)(=O)=O)[C@H](OCc2ccccc2)[C@H]1OC(C)=O 1307230393 DZNOYTCPAYPNAK-ZGFBMJKBSA-N 522.572 2.355 30 10 KEEE Cc1ccc([C@@H](C#N)NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc3c(c2)C(=O)N(CC(=O)O)C3=O)cc1 1867654602 YHJCMKJHTKABCV-BJKOFHAPSA-N 524.533 2.398 30 10 KEEE COc1ccc(CCN2C[C@H](C(=O)Nc3c(C#N)nnn3-c3ccc(NC(C)=O)cc3)CC2=O)cc1OC 1870150045 WYOZTJQGGBAZNX-GOSISDBHSA-N 517.546 2.144 30 10 KEEE CC(C)(C)OC(=O)NCC12CC(NS(=O)(=O)c3cscc3B3OC(C)(C)C(C)(C)O3)(CO1)C2 2282881849 DDIQNPAKXVTNLQ-UHFFFAOYSA-N 500.448 2.152 30 10 KEEE COc1ccc(CNS(=O)(=O)CCCN2C(=O)c3ccccc3C2=O)cc1B1OC(C)(C)C(C)(C)O1 2296194864 KOOOXZBEWMERFV-UHFFFAOYSA-N 514.409 2.100 30 10 KEEE Cc1c(C=C2SC(=S)N(CCCCCC(=O)O)C2=O)c(N2CCN(C)CC2)n(C)c(=O)c1C#N 2314457442 KFGJRNIFDWTJQT-UHFFFAOYSA-N 503.650 2.163 30 10 KEEE COc1cccc(/C=N/Nc2n[nH]c(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)c1 104435000 SVBNKNFBRUHZPF-LFVJCYFKSA-N 545.647 2.401 30 10 KEEE COc1cc(C=NNc2nc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n[nH]2)cc(OC)c1OC 1084233357 NEBASPGGWLNNCE-UHFFFAOYSA-N 605.699 2.418 30 10 KEEE CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862614676 FFIPXBFMGDPVAB-JOCHJYFZSA-N 511.487 2.277 30 10 KEEE Cc1ccc([C@H](C#N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)c2ccc3c(c2)C(=O)N([C@@H](C)C(=O)O)C3=O)cc1 1867487338 DWNMGWSQYWBOAU-AJHZIAPWSA-N 554.559 2.492 30 10 KEEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)N=c2nc3nc(C)cc(C)n3[nH]2)cn1Cc1ccco1 1870429765 NSOTUWPGYAIDFV-UHFFFAOYSA-N 503.563 2.158 30 10 KEEE C=CCN1C(=O)N[C@@H](c2cccc(Cl)c2)C2=C1CN(CC(=O)N1CCC[C@@H](C(=O)OCC)C1)C2=O 34792186 VUDHBFBESKENAU-VGSWGCGISA-N 500.983 2.490 30 10 KEEE O=C(CSc1nnc(N/N=C/c2c[nH]c3ccccc23)[nH]1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 104436816 MVOOJMMZABLSCG-AFUMVMLFSA-N 540.631 2.484 30 10 KEEE 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\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O 242649229 RXZBMPWDPOLZGW-VELBWPOLSA-N 837.058 2.210 30 10 KEEE COc1c(I)cc(I)cc1C=NNc1nc(N2CCOCC2)nc(N2CCOCC2)n1 252603229 FOUCSSCFOBNYQO-UHFFFAOYSA-N 651.247 2.209 30 10 KEEE C#C[C@@H](CO)NC(=O)c1cc(I)cc(I)c1I 718194567 YYSZXAZWWRZOOQ-ZETCQYMHSA-N 566.902 2.224 30 10 KEEE O=C(CCSc1n[nH]c(NN=Cc2cccc(O)c2)n1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 1084285989 YTPPWRXGJZPREK-UHFFFAOYSA-N 531.620 2.098 30 10 KEEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCNC(C)=O)[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1C 1862410138 BJLAAZJLUWXBGK-JOCHJYFZSA-N 511.487 2.397 30 10 KEEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CC=C)c(CN3CCN(CC)CC3)cc2=O)nc1C 1870323544 WDXLLMWOHCHCAT-UHFFFAOYSA-N 515.636 2.297 30 10 KEEE CN1CCN(CC#CCOC2CCN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)CC1 1890931583 NNNBVWVVCKRVSS-DEOSSOPVSA-N 556.651 2.117 30 10 KEEE Cc1cc(S(=O)(=O)N=c2nc(CNC(=O)OC(C)(C)C)[nH]s2)sc1B1OC(C)(C)C(C)(C)O1 2282845918 ASBOYXNHVYZNGB-UHFFFAOYSA-N 516.476 2.455 30 10 KEEE CC(C)(C)OC(=O)N1CCO[C@@H](CNS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2282866886 QGGZXRRGTAKUDL-INIZCTEOSA-N 502.464 2.103 30 10 KEEE COc1ccc(N2C[C@H](c3nnc(SCC(N)=O)n3N=Cc3ccc(OC)c(OC)c3)CC2=O)cc1 2325880735 AIDYPUFUIPNJAY-MRXNPFEDSA-N 510.576 2.284 30 10 KEEE COCCSc1nnc(NC(=O)CSc2nnc(N/N=C/c3cc([N+](=O)[O-])ccc3O)[nH]2)s1 21075413 KZYGCOFSRJWTBS-REZTVBANSA-N 511.571 2.185 30 10 KEEE C=CCN(C(=O)NCCCCCCNC(=O)N(CC=C)[C@]1(C)CCS(=O)(=O)C1)[C@@]1(C)CCS(=O)(=O)C1 100839051 KKKPNFGFNBVVTO-PSWAGMNNSA-N 546.756 2.096 30 10 KEEE CC[C@H](C)[C@@H](C(=O)Nc1c(C#N)nnn1-c1ccc2c(c1)C(=O)N(C)C2=O)N1C(=O)c2ccccc2C1=O 1870157015 KVSOVYIPCLCTSY-RBZFPXEDSA-N 511.498 2.014 30 10 KEEE COC1(CCNC(=O)OC(C)(C)C)CN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282347003 ZWTCLERRLOQIJS-UHFFFAOYSA-N 502.464 2.352 30 10 KEEE Cc1cc(S(=O)(=O)N[C@H]2COC[C@H]2CNC(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282838566 QLBSQTBSMLHDKB-CABCVRRESA-N 502.464 2.174 30 10 KEEE C[C@H]1O[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)C[C@@H](O)[C@H]1O 504537454 IBMQXPXDNMNOFQ-WVSKBLBASA-N 549.661 2.040 30 10 KEEE 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]1O 575124031 ACTOXUHEUCPTEW-JBUIIBGCSA-N 843.065 2.325 30 10 KEEE C=CCOC(=O)Nc1nc2c(s1)C[C@H]1[C@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@H]2CC(=O)NCCN1CCOCC1 1616128587 IVMLHFJTDLPURJ-RNIIPFGESA-N 536.695 2.132 30 10 KEEE N#Cc1cccc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)Nc3ccc(N4CCOCC4)nc3)cc2)c1 1859002580 GAPGAAXABZXFBC-UHFFFAOYSA-N 534.598 2.273 30 10 KEEE COc1ccc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1O 1862557134 DVEWSHRFKZFVBM-QHCPKHFHSA-N 523.567 2.451 30 10 KEEE CCCCCCCCN1C[C@H](C(=O)N2CCC(C(=O)NCc3ccc(S(N)(=O)=O)cc3)CC2)CC1=O 1872925880 JJTHHMBJEDTSSF-JOCHJYFZSA-N 520.696 2.398 30 10 KEEE CCN1CCN(CC#CCOC2CCN(C(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(Cl)s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c1ncsc1B1OC(C)(C)C(C)(C)O1)C(F)(F)F 2282846494 KOWHUIVEFSVRJC-GFCCVEGCSA-N 515.385 2.317 30 10 KEEE C=CCOC[C@@H](O)Cn1c(NN=CC(Br)=Cc2ccccc2)nc2c1c(O)nc(=O)n2C 2328615322 RACMTZRGALQTSD-INIZCTEOSA-N 503.357 2.233 30 10 KEEE COc1cc([C@@H]2c3c(nc(NCc4ccc5c(c4)OCCO5)[nH]c3=O)NC(=O)[C@H]2C#N)cc(OC)c1OC 72472444 HGCFXDICCKQDCK-YWZLYKJASA-N 519.514 2.403 30 10 KEEE O=C(CCSc1nnc(N/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[nH]1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 253560363 ASCIVWOZTWKWEY-OEAKJJBVSA-N 605.615 2.209 30 10 KEEE CC(=O)Nc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3sc4c(c3C#N)CCCC4)CC2)cc1 1858635614 LXMBXTNXTGFUMJ-UHFFFAOYSA-N 501.634 2.402 30 10 KEEE C=CCN(CC=C)c1nc(NC(=O)[C@@H](C(C)C)N2C(=O)c3ccccc3C2=O)n([C@@H]2CCS(=O)(=O)C2)n1 1870002315 JNLOZQRFRSYYPF-YLJYHZDGSA-N 526.619 2.075 30 10 KEEE CCCCCCCCn1cc(OCC(=O)NCCCO)c(=O)cc1CN1CCN(C(=O)OCC)CC1 1870356439 PAVXCSRYACPZFL-UHFFFAOYSA-N 508.660 2.360 30 10 KEEE Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1C=CC(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C#N 2053574110 JMEPDQNGJPDHJL-HNNXBMFYSA-N 507.912 2.180 30 10 KEEE Cc1cc(S(=O)(=O)N[C@H]2COC[C@@H]2CNC(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282838567 QLBSQTBSMLHDKB-GJZGRUSLSA-N 502.464 2.174 30 10 KEEE CN(C)S(=O)(=O)c1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1 2296125882 SISGNEIXWVTLFV-JOCHJYFZSA-N 534.034 2.344 30 10 KEEE N#Cc1c(NC(=O)COc2cn(CCOCCO)c(CN3CCCCC3)cc2=O)sc2c1CCC2 1870324465 LNPSWXJXPKDHBU-UHFFFAOYSA-N 500.621 2.282 30 10 KEEE CN(CCO)Cc1cc(=O)c(OCC(=O)Nc2sc3c(c2C#N)CCC3)cn1CCCCCCO 1870326041 ZFQSCWYCLSGJRI-UHFFFAOYSA-N 502.637 2.264 30 10 KEEE CCN1CCN(CC#CCOC2CCN(S(=O)(=O)c3ccc(F)cc3Br)CC2)CC1 1891266540 YMUVSGKUFIVONR-UHFFFAOYSA-N 502.450 2.399 30 10 KEEE CN(CC[S@@](C)(=O)=NS(=O)(=O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1)C(=O)OC(C)(C)C 2282349189 VQQDIPWCJBQALR-JGCGQSQUSA-N 503.452 2.034 30 10 KEEE CO[C@@H]1C[C@H](CNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)N(C(=O)OC(C)(C)C)C1 2282884061 JIUKBVXTNXMJPF-HUUCEWRRSA-N 502.464 2.350 30 10 KEEE C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(CN(C)c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CC1 204865736 PHHRLNSMQLQALM-QGZVFWFLSA-N 503.453 2.364 30 10 KEEE C#CCN1C(=O)[C@H]2[C@H](C1=O)[C@@](Cc1ccc([N+](=O)[O-])cc1)(C(=O)O)N[C@H]2c1cccc(OC(F)(F)F)c1 248004758 PDYHFMNJMDABDO-YWNPBTLJSA-N 517.416 2.438 30 10 KEEE C=CCc1cccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n[nH]2)c1O 1084578488 HPQRBZAKHLHKTQ-UHFFFAOYSA-N 557.658 2.437 30 10 KEEE 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/OCOCCOC)[C@@H](C)[C@H](O)[C@@]1(C)O 1857790890 RXZBMPWDPOLZGW-HLNMHXPQSA-N 837.058 2.210 30 10 KEEE Nc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(C(=O)O)cc2)c1 1862559516 PXXGKUBSVMDNBD-NRFANRHFSA-N 507.524 2.393 30 10 KEEE COCCc1nnc(SCC(=O)NCc2ccco2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874470411 DCRXALIHPIIBCM-FOKLQQMPSA-N 502.509 2.030 30 10 KEEE Cn1c(=O)c2cc(C(=O)N3CCC[C@@H](COc4cc(C#N)ccn4)C3)n(Cc3ccccc3)c2n(C)c1=O 1891636628 FGSXALGYWFWOEI-OAQYLSRUSA-N 512.570 2.285 30 10 KEEE O=C(CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)ON1C(=O)C[C@H](S(=O)(=O)O)C1=O 2060450383 RBTVCSDPQOABSY-FQEVSTJZSA-N 516.528 2.169 30 10 KEEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CCO[C@@H](CNC(=O)OC(C)(C)C)C1 2282312109 RBPRPUXZDXOQBN-HNNXBMFYSA-N 502.464 2.270 30 10 KEEE CC(C)(C)OC(=O)N1CC[C@@](O)(CCNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282862964 KZYUIUCUGRTNDH-NRFANRHFSA-N 502.464 2.088 30 10 KEEE COc1ccc([C@H]2[C@@H](C(=O)N3CCC(OCC#CCN4CCN(C)CC4)CC3)SCC(=O)N2C2CC2)cc1 1890584926 ONIAHARTOCWRJA-NSOVKSMOSA-N 540.730 2.101 30 10 KEEE CC(C)(C)OC(=O)N1CC2(COCCN2S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282344428 BSRKLXGJWOWIHW-UHFFFAOYSA-N 500.448 2.058 30 10 KEEE CC(C)(C)OC(=O)N1CCOC[C@H](CNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282854239 PBJQTPWVXNDSIG-OAHLLOKOSA-N 502.464 2.209 30 10 KEEE CCOC(=O)C1CCN(c2c(C=C3SC(=S)N([C@@H]4CCS(=O)(=O)C4)C3=O)c(C)c(C#N)c(=O)n2CC)CC1 2314463203 ZAKSMMAPMQBZIC-QGZVFWFLSA-N 578.738 2.216 30 10 KEEE CCN1C(=O)[C@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2Cc2cccnc2)c2ccccc21 101075571 QXFZDVRTSKYESX-SSEXGKCCSA-N 588.642 2.402 30 10 KEEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(I)cc3)n2N)cc([N+](=O)[O-])c1O 104036252 JZYRQTNAKHLCME-ODCIPOBUSA-N 584.356 2.396 30 10 KEEE Cc1nnc(CSc2nnc(NC(=O)CSc3nnc(N/N=C/c4c(C)nn(C)c4C)[nH]3)s2)o1 104444644 MYJWZPPKHVDNRX-BLLMUTORSA-N 520.630 2.167 30 10 KEEE 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 204868403 RCWVEPXGBNOHJW-MSOLQXFVSA-N 503.453 2.364 30 10 KEEE C=C1C(=O)[C@@]23[C@@H]([C@H](OC(C)=O)C[C@@]1(O)[C@@H]2OC(C)=O)[C@@]1(C)[C@@H](OC(C)=O)CCC(C)(C)[C@H]1C[C@H]3OC(C)=O 503923033 OICJJPULPAOUPO-JOBPWXSJSA-N 534.602 2.436 30 10 KEEE biogenic COC(=O)C(C)=C1C(=O)[C@H](O)[C@]2(C)C3=C(C[C@@H]4[C@]5(OC(=O)C(CO)=C5C[C@@H]5[C@H](COC(C)=O)[C@@H]6C[C@@H]6[C@]45C)[C@H]13)[C@H]1C[C@H]12 2053638986 UEHIWILSQZCXQY-AXDXSVGJSA-N 578.658 2.448 30 10 KEEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCCNC(=O)[C@@H]3CC(=O)N(c4ccccc4)C3)C(=O)[C@@]12C 2297591273 ZJHKCDMAIUPCDN-OKXSDPAFSA-N 573.602 2.328 30 10 KEEE COC(=O)[C@H]1C(=O)C(=CNCCCCCCNC=C2C(=O)CC(C)(C)[C@@H](C(=O)OC)C2=O)C(=O)CC1(C)C 2297681240 RLQGKUISCABMBZ-FGZHOGPDSA-N 532.634 2.208 30 10 KEEE COCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1cccc(Cl)c1 2297744765 MVGLPGQDOPMHGH-NRFANRHFSA-N 520.991 2.429 30 10 KEEE COc1ccc(Br)cc1C=NNc1nc2c(c(O)nc(=O)n2C)n1C[C@H](O)COc1ccccc1 2327751565 DCLWCIGUXIODHN-INIZCTEOSA-N 543.378 2.493 30 10 KEEE CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@@]21C 575448144 LPLVUJXQOOQHMX-NLKWBWMISA-N 822.942 2.246 30 10 KEEE Cc1nn(CCO)c(C)c1C=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)n[nH]1 1084038902 MFPSMKKAVMKBJA-UHFFFAOYSA-N 575.721 2.208 30 10 KEEE Cc1nnc(CN2CCCN(C(=O)CSc3n[nH]c(NN=Cc4c(C)nn(C(C)C)c4C)n3)CC2)o1 1084419040 QPQFRYXJORFEMQ-UHFFFAOYSA-N 515.648 2.163 30 10 KEEE 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)N1CCC[C@H]1C(=O)O 1565537156 GIZFZIKMEJJING-CBYUHQGASA-N 557.640 2.397 30 10 KEEE CCOC(=O)c1cc2c(B3OC(C)(C)C(C)(C)O3)cn(C)c(=O)c2n1S(=O)(=O)c1ccc(C)cc1 1857523250 BKSNPZJJMZLGIP-UHFFFAOYSA-N 500.382 2.361 30 10 KEEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCN(c3cncc(N4CCCC4=O)n3)CC2)[C@H]1c1ccc(C#N)cc1 1891425845 QGSYVFMYAVNJPF-CLJLJLNGSA-N 533.658 2.217 30 10 KEEE CCN[C@](C#N)(Cn1cnc(I)c1I)C1CCOCC1 2208110848 UXJBOPFPIAVZIT-CYBMUJFWSA-N 500.122 2.391 30 10 KEEE CO[C@@H]1C[C@@H](CNC(=O)OC(C)(C)C)N(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282330633 BVTCXWDIMTZWLZ-LSDHHAIUSA-N 502.464 2.350 30 10 KEEE NC(N)=NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(OCCOc3ccccc3)cc2)cc1 14039600 UUNWXQNJRMPVQX-UHFFFAOYSA-N 513.601 2.233 30 10 KEEE COc1ccc(CNC(=O)CSc2nnc(N/N=C/c3cc(Br)ccc3O)n2N)cc1 21319349 JAYXDTGIUWGLND-AUEPDCJTSA-N 506.386 2.323 30 10 KEEE O=C(CCSc1nnc(N/N=C/c2cc([N+](=O)[O-])ccc2O)[nH]1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 104435487 SRCMHBRSAHPIPC-OEAKJJBVSA-N 576.617 2.006 30 10 KEEE C=CCn1c(=NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)sc2cc(S(N)(=O)=O)ccc21 254489279 WPNJTFRGDURBPI-IYBDPMFKSA-N 550.684 2.075 30 10 KEEE COc1cc(C=NNc2nnc(SCC(=O)Nc3cccc(N4CCCC4=O)c3)n2N)cc(OC)c1OC 1084302564 FVRPOEYRPFVCFP-UHFFFAOYSA-N 540.606 2.321 30 10 KEEE Cc1cc(-n2nnc(C#N)c2NC(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)ccc1Br 1870155652 YAKQVSPOQXPWSE-UHFFFAOYSA-N 510.264 2.353 30 10 KEEE COc1ccc(N2C[C@H](c3nnc(SCC(N)=O)n3/N=C/c3ccc4c(c3)OCCO4)CC2=O)cc1 1874199352 LNKOHFCCMZHJQA-QAYGKXGKSA-N 508.560 2.038 30 10 KEEE Cc1nc(I)c(NS(=O)(=O)CC2(C#N)CC2)c(I)n1 2121871937 IDDXQZYJHCNZFH-UHFFFAOYSA-N 504.091 2.040 30 10 KEEE CC1(C)OB(c2cncc(S(=O)(=O)N[C@]3(C)CCN(C(=O)OCc4ccccc4)C3)c2)OC1(C)C 2267376668 ZRJLLKKOKLDXOT-XMMPIXPASA-N 501.414 2.460 30 10 KEEE CC(C)(C)OC(=O)N1CC[C@@](O)(CNS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2282313874 QWVCIHVTZAGIPH-HXUWFJFHSA-N 522.882 2.351 30 10 KEEE CC(C)(C)OC(=O)N[C@@H]1COC[C@@H]1NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2282505144 ZJNBTKYCYKQCMI-CVEARBPZSA-N 502.826 2.210 30 10 KEEE CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](O)CO[P@](=O)(O)O[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O 2333314566 UGDOFRYHDCDVHD-NMQJSXOUSA-N 598.667 2.248 30 10 KEEE C/C(=N\Nc1nnc(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)[nH]1)c1ccncc1 104442297 KILGRCKCORUCON-WGOQTCKBSA-N 530.636 2.178 30 10 KEEE N#C[C@H]1CNCCN1C(=O)c1cc(I)cc(I)c1I 700721132 GXLCOOKCMWHYQW-QMMMGPOBSA-N 592.944 2.438 30 10 KEEE CC[C@@](C)(NC(=O)c1ccc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1ccccc1C#N 1866910023 VQJKONJCYNOONR-WNCULLNHSA-N 523.659 2.405 30 10 KEEE CCOCCOC(=O)COc1cn(CCOCCO)c(CSc2nc(C)c(C)c(C)c2C#N)cc1=O 1870186695 PJMKWUCYTOYZMI-UHFFFAOYSA-N 519.620 2.300 30 10 KEEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)NCCCC)cn1Cc1ccc(S(N)(=O)=O)cc1 1870517777 WFUSELKYNRQBMX-UHFFFAOYSA-N 502.637 2.013 30 10 KEEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2nnc(C)s2)cn1CCCN1CCCC1=O 1870570235 SOPZIWMFIVODGX-UHFFFAOYSA-N 500.625 2.212 30 10 KEEE CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@H]([C@H](C)O)OCC[C@@H](C)[C@@H](O)C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1 2058916255 NSFWWJIQIKBZMJ-BCKOADHMSA-N 532.630 2.393 30 10 KEEE CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=CC[C@@H](C)OC(=O)C[C@H]1O 2070814994 IEMDOFXTVAPVLX-HSWZRNOPSA-N 785.969 2.443 30 10 KEEE COc1cc(C=NNc2cnn([C@@H]3CCS(=O)(=O)C3)c(=O)c2Br)cc(Br)c1O 2322660186 UZUUYAPFYBMIPA-SNVBAGLBSA-N 536.202 2.288 30 10 KEEE CC(=N/NC(=S)Nc1cccc(S(=O)(=O)N(C)C)c1)/C(C)=N\NC(=S)Nc1cccc(S(=O)(=O)N(C)C)c1 102926022 CIQAEASHBZBBOF-YXHOTNNGSA-N 598.802 2.212 30 10 KEEE CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2F)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862424439 ZQCKCYNLQKSNCO-HXUWFJFHSA-N 503.414 2.359 30 10 KEEE C=CCOc1ccccc1[C@@H]1C(C(=O)N(CCN)C(C)=O)=C(N)Oc2c1c(CC)nn2-c1ccccn1 1865224665 IWQRAGCBGUPBHV-QFIPXVFZSA-N 502.575 2.423 30 10 KEEE CCC[C@@H](NC(=O)c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1)C(=O)Nc1ccccc1C#N 1866647151 KHIATRWYJLSSGD-TZIWHRDSSA-N 503.602 2.056 30 10 KEEE C=CCN1CC(=O)C(c2nc3ccccc3s2)=C1NC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O 1873675694 KQSJZICLQDOCNL-UHFFFAOYSA-N 503.496 2.356 30 10 KEEE C/C(=N\Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)[nH]1)c1ccc(F)cc1 104442035 HOOIHFDBGOPWPK-JVWAILMASA-N 546.654 2.447 30 10 KEEE COc1cc([N+](=O)[O-])cc(C=NN(CCC(=O)NC(C)(C)C)C2=NS(=O)(=O)c3ccccc32)c1O 254306285 CTTZROXZSMSCQP-UHFFFAOYSA-N 503.537 2.399 30 10 KEEE Cc1cc(O)c2c(c1)C(=O)[C@@]13C(=C(O)[C@H]4[C@H](O)[C@H]1[C@H]1[C@H](O)[C@@H]3C(O)=C3C(=O)c5c(O)cc(C)cc5C(=O)[C@@]314)C2=O 585138832 OYNIPTDPTUSUAY-QPFANFDBSA-N 542.496 2.011 30 10 KEEE CCCCCCCCCCCC(=O)Nc1ccc2c(c1)C(=O)O[C@@]21c2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)cc2Oc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)ccc21 616587794 SLIWIQKBDGZFQR-ZRBNETACSA-N 853.915 2.471 30 10 KEEE CCOc1ccc(NC(=O)CSc2nnc(NN=Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2N)cc1 1084247234 AWBBBYUKUUEHKQ-UHFFFAOYSA-N 501.485 2.384 30 10 KEEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(NCc3noc([C@H]4CCC(=O)N4)n3)C[C@H]1C)C2=O 1615245928 KAHHMZOYJTZOQM-RCMSDAPLSA-N 502.911 2.288 30 10 KEEE CCC[C@@H](NC(=O)c1ccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1)C(=O)Nc1ccc(C#N)cc1 1866649177 UPCJUAIQVYHWDR-LEWJYISDSA-N 503.602 2.056 30 10 KEEE CCOc1cc(/C=N/n2c(SCC(N)=O)nnc2C(F)(F)F)ccc1OCC(=O)N(CC)CC 1874460234 POBRZDMFDNHVAF-KIBLKLHPSA-N 502.519 2.402 30 10 KEEE Cc1nc(S(=O)(=O)N(C)[C@@H]2CC[C@H]2NC(=O)OCc2ccccc2)c(B2OC(C)(C)C(C)(C)O2)n1C 2282866101 DFTAAHMRXHPMIR-RTBURBONSA-N 518.445 2.106 30 10 KEEE CCCOc1ccc(N2C(=O)C[C@@H](N3CCN(CCN=CC4C(=O)CC(C)(C)CC4=O)CC3)C2=O)cc1 2293931006 PYZGAFABTPGNIH-HSZRJFAPSA-N 510.635 2.370 30 10 KEEE COCCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1cccc(OC)c1 2297744384 FNAXQOSRAAYRGK-HSZRJFAPSA-N 530.599 2.174 30 10 KEEE NC(=O)CSc1nnc(NC(=O)CSc2nnc(N/N=C/c3cccc(Br)c3)[nH]2)s1 104434138 JXAJLWXHMXKZKF-BLLMUTORSA-N 528.443 2.173 30 10 KEEE 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@]1(C)O 575232370 KYTWXIARANQMCA-ZACZBVPFSA-N 748.952 2.047 30 10 KEEE in-vitro C=CCN(CC=C)c1nc(NC(=O)[C@@H]2CC(=O)N([C@H](C)c3ccccc3)C2)n([C@H]2CCS(=O)(=O)C2)n1 1870004992 SKICHJDDVICQCN-NRSPTQNISA-N 512.636 2.364 30 10 KEEE Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)NCCCCCNC(=O)OCc1ccccc1 2267368833 OVZKQYZPMSJOJH-UHFFFAOYSA-N 506.434 2.094 30 10 KEEE CCc1cccc(OC[C@H](O)Cn2c(N/N=C/c3cc(Br)c(O)c(OC)c3)nc3c2c(=O)n(C)c(=O)n3C)c1 606630101 MUQIWBMMBQQKRG-ICPJCJOJSA-N 601.458 2.359 30 10 KEEE CO[C@H]1/C=C/C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@@H](OC)[C@H](O)[C@H](C)/C=C(\C)[C@H]1OC(=N)O)C2=O 888084622 KUFRQPKVAWMTJO-WZUBNKOYSA-N 616.756 2.327 30 10 KEEE 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]1O 936069808 ORPUAOXOPLNKNG-SZHQSPPSSA-N 667.837 2.129 30 10 KEEE in-vitro COc1cccc(C=NNc2nc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n[nH]2)c1O 1084146294 GYQQURVVSOGHPV-UHFFFAOYSA-N 561.646 2.107 30 10 KEEE CON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3scnc3C)CS[C@@H]12)c1csc(N)n1 1531853450 AFZFFLVORLEPPO-RHSVGPTFSA-N 620.735 2.298 30 10 KEEE O=C([C@@H](Cc1ccccc1)N=C1NS(=O)(=O)c2ccccc21)N1CCN(Cc2ccc3c(c2)OCO3)CC1 1869927952 JHSAFSIMMAGAJQ-HSZRJFAPSA-N 532.622 2.410 30 10 KEEE Cc1ccc(N=c2ccc(=NCCNC(=O)[C@H]3SCC(=O)N(C(C)C)[C@H]3c3ccc(C#N)cc3)[nH][nH]2)nc1 1891084701 ITQKFUMIGSHMHP-UIOOFZCWSA-N 530.658 2.261 30 10 KEEE CC(C)(C)OC(=O)N1CCS(=O)(=NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CC1 2267718721 WXYWNAUSBLILDE-UHFFFAOYSA-N 506.477 2.455 30 10 KEEE CC(C)(C)OC(=O)NCC1(NS(=O)(=O)c2c(Cl)cccc2B2OC(C)(C)C(C)(C)O2)COC1 2282495081 HLGUBCAKMJVOHB-UHFFFAOYSA-N 502.826 2.211 30 10 KEEE COc1cc(C=NNc2nc3c(c(=O)n(Cc4ccccc4)c(=O)n3C)n2C)cc(Br)c1O 2328615401 DGXBDVPRRYXPKY-UHFFFAOYSA-N 513.352 2.405 30 10 KEEE CCCCCCCCCCCC(=O)Nc1ccc2c(c1)C(=O)O[C@]21c2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2Oc2cc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc21 2333326725 SLIWIQKBDGZFQR-LHMLXQTQSA-N 853.915 2.471 30 10 KEEE CCNS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(N/N=C/c3ccc(O)c(OCC)c3)n2)cc1 21083826 JMGVAAYCUPLBPX-WSDLNYQXSA-N 519.609 2.384 30 10 KEEE COc1ccc([C@@H]2/C(=C(/O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCCN(C)C)cc1OC 108987084 ANPUTCIZVSMQDN-UGUGFTGJSA-N 531.631 2.328 30 10 KEEE CSC1=CC2=C(C(=O)c3ccc([C@@H]4C[C@H](O[C@@H]5CC[C@H](O[C@@H]6C[C@H](O)[C@H](O)[C@H](C)O6)[C@H](C)O5)[C@H](O)[C@H](C)O4)c(O)c3C2=O)[C@]2(O[C@@H]3CC[C@H](O)[C@H](C)O3)C(=O)C[C@@](C)(O)C[C@@]12O 257593188 WDNBUGBJVRAIKE-UPKFORNBSA-N 890.998 2.178 30 10 KEEE CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3[C@H](O)C[C@]21C)C(=O)N1CCC[C@H]1C(=O)O 1565535588 OBKXXOQKGPZOES-CUEDHVDRSA-N 658.789 2.329 30 10 KEEE C=CCOC(=O)c1sc(NC(=O)COc2nonc2C(=O)Nc2ccc(OC)c(OC)c2)nc1C 1872691869 PFIZTJARPPLKMU-UHFFFAOYSA-N 503.493 2.464 30 10 KEEE CO[C@@H]1O[C@H]([C@H](C)[C@@H]2CC[C@@H]3C4=CC(=O)[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@@]32C)CC[C@@H]1C 2112807361 WBAQZGCULGWMSH-PYTQTUBTSA-N 752.939 2.205 30 10 KEEE CC1(C)OB(c2ccc(S(=O)(=O)N[C@@H]3COCCN(C(=O)OCc4ccccc4)C3)s2)OC1(C)C 2267366074 AGHUOWJKYIEXRA-SFHVURJKSA-N 522.454 2.363 30 10 KEEE CC1(C)OB(c2csc(S(=O)(=O)N[C@@H]3CCOC[C@H]3NC(=O)OCc3ccccc3)c2)OC1(C)C 2267714399 XNKUCDSHSUUQEO-RTBURBONSA-N 522.454 2.410 30 10 KEEE COC(=O)c1ccc([C@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)cc1 2296564533 HCWMIKKUSIOJFV-DEOSSOPVSA-N 522.554 2.388 30 10 KEEE CC(C)N1C[C@H](c2nnc(SCC(=O)Nc3nccs3)n2N=Cc2ccc(O)cc2O)CC1=O 2329021201 FCRMQMNEWSYKAA-CQSZACIVSA-N 501.594 2.483 30 10 KEEE COc1ccc(/C=N\Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccc(Br)cc2)cc1 101404726 QTCDTTVKLTWWCB-NMHKWFFNSA-N 543.378 2.080 30 10 KEEE COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H](C)O)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1 1862699068 JMNSFTLGPZROIZ-AVRWGWEMSA-N 526.586 2.374 30 10 KEEE Cc1ccc([C@@H](C#N)NC(=O)CNC(=O)c2ccc3c(c2)C(=O)N([C@@H](Cc2ccccc2)C(=O)O)C3=O)cc1 1867615434 XMVZWGAPLKQIAX-RPWUZVMVSA-N 524.533 2.398 30 10 KEEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)OCCCC)cn1Cc1ccc(S(N)(=O)=O)cc1 1870764822 YSWGVZMAQYJFET-UHFFFAOYSA-N 503.621 2.440 30 10 KEEE CCN1CCN(CC#CCOC2CCN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3cccc(Cl)c3)CC2)CC1 1890951301 YVHWHXMIXSLTEP-VWLOTQADSA-N 537.126 2.142 30 10 KEEE CC(=O)O[C@@H]1C[C@H]2C(=O)C=C3[C@H](CC[C@]4(C)[C@@H]([C@@](C)(O)[C@H](O)CCC(C)(C)O)CC[C@@]34O)[C@@]2(C)C[C@H]1O 2080463920 UWFCFVQTAHITKV-OFMXHXONSA-N 522.679 2.425 30 10 KEEE CO[C@H]1CN(S(=O)(=O)c2cc(C)c(B3OC(C)(C)C(C)(C)O3)s2)C[C@@H]1NC(=O)OC(C)(C)C 2282312944 DIJVMYYNDFFTCD-GJZGRUSLSA-N 502.464 2.268 30 10 KEEE CC(C)(C)OC(=O)N1CCN([S@@](C)(=O)=NC(=O)c2cnsc2B2OC(C)(C)C(C)(C)O2)CC1 2362577227 UPSVCSKIXKDVJJ-XIFFEERXSA-N 500.452 2.148 30 10 KEEE COC(=O)/C(C)=C/C=C/[C@H](OC)[C@H](OC(N)=O)/C(C)=C/[C@H](C)[C@H](O)[C@@H](C[C@@H](C)CC1=C(OC)C(=O)C=C(N)C1=O)OC 230080369 HRKSVRIGRTWRMY-OBANCUFISA-N 592.686 2.410 30 10 KEEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCC(=O)NCCc3nc(C(C)C)no3)C(=O)[C@]12C 1075952341 KUDUOTDARSYWIE-YAUXARCYSA-N 552.584 2.414 30 10 KEEE Nc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(O)c(O)c2)c1 1862557932 RBTFLADABPUZLZ-JOCHJYFZSA-N 509.540 2.148 30 10 KEEE C=C(C)Cn1nc(C)c(-c2cc(C(=O)N3CCN(c4nc(C)cc(N5CCOCC5)n4)CC3)n[nH]2)c1C 1890989969 QKNOUCYRIOFHDW-UHFFFAOYSA-N 505.627 2.364 30 10 KEEE O=C(COc1c(F)c(F)c(F)c(F)c1F)N1CCN(Cc2nnnn2-c2ccc(F)c(F)c2)CC1 1892092325 XPMVJAVLBFJJAT-UHFFFAOYSA-N 504.366 2.359 30 10 KEEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1C[C@H](O)C[C@H]1CNC(=O)OC(C)(C)C 2282825214 HUTBTCACBIMGKM-LSDHHAIUSA-N 502.464 2.004 30 10 KEEE 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@]1(C)O 253752351 KYTWXIARANQMCA-JNIGCLMLSA-N 748.952 2.047 30 10 KEEE COc1ccc(OC[C@H](O)Cn2c(N/N=C\c3cc(Br)ccc3O)nc3c2c(=O)nc(O)n3C)cc1 261493320 RSJOHQHDYYAQTI-NARRZHGKSA-N 559.377 2.198 30 10 KEEE N#Cc1ccc(S(=O)(=O)Nc2c(I)ncnc2I)cc1 2177525160 FIPXNGKBDHJIDB-UHFFFAOYSA-N 512.070 2.358 30 10 KEEE CC(C)(C)OC(=O)N1CCN([S@@](C)(=O)=NC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)sn2)CC1 2282600500 VXTZPBLKRBXTBL-XIFFEERXSA-N 500.452 2.148 30 10 KEEE CC(C)(C)OC(=O)N1CC([S@@](C)(=O)=NS(=O)(=O)c2ccccc2B2OC(C)(C)C(C)(C)O2)C1 2282862547 DZMXRPRGADCMSI-JGCGQSQUSA-N 500.448 2.392 30 10 KEEE C[C@@H](NC(=O)[C@@H](CS(C)(=O)=O)NC(=O)OC(C)(C)C)c1cscc1B1OC(C)(C)C(C)(C)O1 2360583571 GZYSHXSCWMXWAQ-CZUORRHYSA-N 502.464 2.162 30 10 KEEE CC(=C\c1sc2ccccc2[n+]1CC(=O)NS(C)(=O)=O)/C=C1/Sc2ccccc2N1CC(=O)NS(C)(=O)=O 101155701 UUAXHIBDIBMDTN-UHFFFAOYSA-O 593.754 2.197 30 10 KEEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(SCC(=O)NCc2nnc(C(C)C)o2)[nH]1 253562558 DKLBMURNNVOGQB-UVHMKAGCSA-N 565.664 2.496 30 10 KEEE C=CCOC(=O)[C@@H]1O[C@@H](OC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)[C@@H](O)[C@H](O)[C@H]1O 256122248 WNQJKISLWOVAQH-ZFVIQDPVSA-N 512.342 2.360 30 10 KEEE COc1ccc(NC(=O)CSc2nnc(NN=Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2N)cc1OC 1084555218 WJMYAVYWEOCNLF-UHFFFAOYSA-N 517.484 2.002 30 10 KEEE COc1ccc(N2C(=O)c3ccc(C(=O)N[C@@H](CO)C(=O)Nc4ccccc4C#N)cc3C2=O)cc1OC 1866577555 BNQQWAPMQXNYCO-NRFANRHFSA-N 514.494 2.105 30 10 KEEE C=CCOC(=O)c1sc(NC(=O)COc2ccc(S(=O)(=O)N3CCC(CO)CC3)cc2)nc1C 1872720301 XNEDKHIKZSYUDT-UHFFFAOYSA-N 509.606 2.205 30 10 KEEE C=CCN(CC=C)S(=O)(=O)Nc1c(I)ncnc1I 2121030543 LVHCFFGKZNVJBC-UHFFFAOYSA-N 506.107 2.017 30 10 KEEE Cn1cc(B2OC(C)(C)C(C)(C)O2)cc1C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C 2247856843 CBVZAWZFEZQNMI-UHFFFAOYSA-N 522.452 2.472 30 10 KEEE C#CCN(C1CCN(C(=O)OC(C)(C)C)CC1)S(=O)(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)O 2270541355 ZFAQSXXEXFGNGF-HXUWFJFHSA-N 523.608 2.031 30 10 KEEE N/C(S)=N/N=C1c2cc(OCCN3CCOCC3)ccc2-c2ccc(OCCN3CCOCC3)cc21 13136501 VWTYTVOZWMPXBO-UHFFFAOYSA-N 511.648 2.086 30 10 KEEE C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@@H](N(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C2CC2)C1 204864065 BCDJUOZPFWFIOD-VQIMIIECSA-N 501.437 2.259 30 10 KEEE COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)[C@@]12C(=O)N(C)c1ccccc12 101068372 OTSFIGVORISYRO-MHZLTWQESA-N 539.610 2.217 30 10 KEEE COC(=O)c1ccc(C=NNc2nnc(SCCC(=O)Nc3cccc(N4CCCC4=O)c3)n2N)cc1 1084043255 QFVHBVRZHXJICG-UHFFFAOYSA-N 522.591 2.472 30 10 KEEE COCCSc1nnc(NC(=O)CSc2nnc(NN=Cc3c(C)nn(C(C)C)c3C)n2N)s1 1084605073 KWEUDRASLDKCLA-UHFFFAOYSA-N 525.690 2.153 30 10 KEEE COCCN1CC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H]2CN(C(=O)c3cccc(C#N)c3)C[C@H]2c2cccc(c2)OCC(=O)N[C@@H](CC(C)C)C1=O 1615709523 QEFKMNWRHSZNCJ-OQIMXIDESA-N 722.843 2.408 30 10 KEEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCC(C(N)=O)CC2)=C(N)Oc2c1c(C(F)(F)F)nn2C 1865227012 ZFSJCKIVKGUTIX-INIZCTEOSA-N 505.497 2.422 30 10 KEEE CN1C(=O)c2ccc(-n3nnc(C#N)c3NC(=O)c3ccc(N4C(=O)c5ccccc5C4=O)cc3)cc2C1=O 1870142088 ZNLCJISUVZYNFF-UHFFFAOYSA-N 517.461 2.418 30 10 KEEE COc1cc(/C=C/C(=O)Nc2c(C#N)nnn2-c2ccc(N3CCN(C)CC3)cc2)ccc1OC(C)=O 1870142793 VWJAIPCBUANEKH-VZUCSPMQSA-N 501.547 2.477 30 10 KEEE COc1ccc(CCN2C[C@@H](C(=O)Nc3c(C#N)nnn3-c3ccc4c[nH]nc4c3)CC2=O)cc1OC 1870149780 PHOAKUUIGVVMHW-KRWDZBQOSA-N 500.519 2.062 30 10 KEEE COc1ccc(-n2nnc(C#N)c2NC(=O)CCCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1OC 1870155569 UADRBTOQYURZNG-UHFFFAOYSA-N 505.447 2.079 30 10 KEEE C=CCOC(=O)c1sc(NC(=O)COc2cn(C[C@@H]3CCCO3)c(CSCCO)cc2=O)nc1C 1870226201 AVBPHDFRBXQPOC-KRWDZBQOSA-N 523.633 2.378 30 10 KEEE Cc1c(/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(N2CCN(c3ccc(F)cc3)CC2)n(C)c(=O)c1C#N 100992929 MIQQQOOBHALQRD-PPRFWAEMSA-N 587.724 2.419 30 10 KEEE Nn1c(N/N=C/c2cccc3ccccc23)nnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 104457275 JJHHOWGOWPVIER-JVWAILMASA-N 566.669 2.343 30 10 KEEE COc1cc(C=NNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 254591157 JVLNDQJVMAHAPC-UHFFFAOYSA-N 564.559 2.127 30 10 KEEE Cc1cc(Cl)c2c(c1)[C@]1(N[C@H](CC(N)=O)[C@@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@H]31)C(=O)N2 504184835 HPGWYRZQQCQUGN-YYGYPWMISA-N 524.002 2.261 30 10 KEEE CC(=O)OC[C@@H]1O[C@H](SC2=C(Cl)C(=O)c3ccccc3C2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 504643155 SUCRWNGJHHXAJQ-PNCVFXBNSA-N 554.957 2.332 30 10 KEEE biogenic CO[C@@H]1[C@@H](O)[C@@H](O[C@@H]2CC[C@]3(C=O)[C@@H](CC[C@@H]4[C@H]3CC[C@@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@@]43O)C2)O[C@H](C)[C@H]1O 1076497433 PMTSPAGBAFCORP-MUMPRJRUSA-N 548.673 2.289 30 10 KEEE Cc1nn(CCO)c(C)c1C=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)n[nH]1 1084051765 PLPYHAYOIAEXHP-INIZCTEOSA-N 575.721 2.208 30 10 KEEE CC1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3nnc(NN=Cc4cccc(O)c4)n3N)cc2)CC1 1084418956 RJLOLGRKBYNTIM-UHFFFAOYSA-N 544.663 2.295 30 10 KEEE COc1ccc(C(C)=NNc2nc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n[nH]2)cc1OC 1084465756 ZOLAGLDQZABAIS-UHFFFAOYSA-N 505.582 2.036 30 10 KEEE 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](O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 1848433300 AKMNBGCBZAVJTF-LAXPXRQKSA-N 701.766 2.202 30 10 KEEE C=CCOC(=O)[C@@H]1O[C@@H](OC(=O)CC2=C(C)/C(=C/c3ccc([S@](C)=O)cc3)c3ccc(F)cc32)[C@H](O)[C@H](O)[C@@H]1O 1848435956 MYTGZSXIKWUBPU-SFTVGHOCSA-N 572.607 2.361 30 10 KEEE CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862614679 FFIPXBFMGDPVAB-QFIPXVFZSA-N 511.487 2.277 30 10 KEEE C[C@H](/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@@H](C)O)C(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](C4=CC(=O)OC4)CC[C@@]32O)C1 1933306313 ONLWCNPBMWHHCU-VLCMRJQUSA-N 591.742 2.078 30 10 KEEE CC1(C)OB(c2cccc3c2CN(S(=O)(=O)CCCN2C(=O)c4ccccc4C2=O)CC3)OC1(C)C 2149929206 RTPJTKLCZUMVRQ-UHFFFAOYSA-N 510.421 2.360 30 10 KEEE C[C@@H](NC(=O)OC(C)(C)C)[C@H]1CN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CCO1 2282346009 SOMWSSIDQOAWJG-HUUCEWRRSA-N 502.464 2.350 30 10 KEEE CC(C)(C)OC(=O)N[C@@]1(CO)CCCN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282418250 NFYLVLCQLXRWHC-NRFANRHFSA-N 502.464 2.088 30 10 KEEE COC(=O)c1ccc([C@H]2/C(=C(/O)c3c(C)[nH]c(C(=O)OC)c3C)C(=O)C(=O)N2CCCN2CCOCC2)cc1 102490428 MPSYLGVZAKYBHO-HHUUSFLGSA-N 539.585 2.349 30 10 KEEE CCc1nnc(CN(C)C(=O)CSc2nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3N3CCOCC3)[nH]2)o1 253563705 FSWCKIWAIAJSKR-VULFUBBASA-N 565.664 2.278 30 10 KEEE CCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O[C@@H]1O[C@H]1[C@H](COC(C)=O)O[C@H](OC[C@H](O)CCCCCCCCCCC[C@H](O)CC(=O)O)[C@@H](O)[C@@H]1O 1615811167 YNJGTZLINSMDCJ-NTSUMMCXSA-N 838.982 2.168 30 10 KEEE O=C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)ON2C(=O)c3ccccc3C2=O)CN1 1772789165 QVQWHDZCNRIVGS-QHCPKHFHSA-N 511.490 2.490 30 10 KEEE C=CCN(CC=C)C(=O)[C@@H]1CSCN1C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 1862250829 CIRMZIQSEVIMAU-IBGZPJMESA-N 500.042 2.077 30 10 KEEE CCN(CC)CCNC(=O)c1ccc(-n2nnc(C#N)c2NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)cc1 1870149157 HRBBGRPAZUQRTN-JOCHJYFZSA-N 528.617 2.198 30 10 KEEE C=CCn1cc(OCC(=O)N2CCOCC2)c(=O)cc1CNc1ccc(I)cc1 1871034363 LOIMHPVUFMFHGQ-UHFFFAOYSA-N 509.344 2.489 30 10 KEEE CN1CCN(CC#CCOC2CCN(C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)CC2)CC1 1890869717 GMYSHHDIBDWBOR-UHFFFAOYSA-N 516.708 2.123 30 10 KEEE CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C=Cc3scnc3C)CS[C@H]12)c1csc(=N)[nH]1 2059891803 AFZFFLVORLEPPO-WBPNIVPASA-N 620.735 2.128 30 10 KEEE C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=NOCC(=O)NCc5ccccn5)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)CO 2297639243 FXKBKGGAPRRXSX-GNCUPBPHSA-N 525.646 2.297 30 10 KEEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCCc2ccccc2)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865724760 XGPPYVQBOSHFQH-NRFANRHFSA-N 502.571 2.092 30 10 KEEE CN1CCN(CC#CCOC2CCN(C(=O)c3cc4cc(Br)ccc4oc3=O)CC2)CC1 1891561530 YQIDWQXDAHFJQY-UHFFFAOYSA-N 502.409 2.428 30 10 KEEE CC(C)(C)OC(=O)N1CC(NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)(C(=O)O)C1 2282314364 YJDAUZJUYBPHCK-UHFFFAOYSA-N 522.838 2.053 30 10 KEEE CN(C[C@@H](O)CNC(=O)OC(C)(C)C)S(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1 2282830725 ZCYNNHBJVLMTOB-AWEZNQCLSA-N 504.842 2.145 30 10 KEEE CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@@]3(C=O)[C@H](CC[C@H]4[C@H]3CC[C@]3(C)[C@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H]1O 67902997 PMTSPAGBAFCORP-BIJIWQJBSA-N 548.673 2.289 30 10 KEEE biogenic CCCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21 101068287 VKJDIRKBIVPZNA-JRPXNJEYSA-N 595.674 2.376 30 10 KEEE NC(=O)CSc1nnc(NC(=O)CSc2nnc(NN=C(Cc3ccccc3)Cc3ccccc3)n2N)s1 104459768 OETFFNURTDZKHS-UHFFFAOYSA-N 568.714 2.405 30 10 KEEE C=CCn1c(C(=O)NCCCN2CCOCC2)cc2c(N3CCN(c4ccc(OC)cc4)CC3)ncnc21 1873594545 WNJQLQQDFYCSCR-UHFFFAOYSA-N 519.650 2.405 30 10 KEEE CC1(C)OB(c2cscc2S(=O)(=O)N[C@H]2COCCN(C(=O)OCc3ccccc3)C2)OC1(C)C 2267465424 WGPKWCDHLLQCCR-GOSISDBHSA-N 522.454 2.363 30 10 KEEE CC(C)(C)OC(=O)N1CC[C@](O)(CNS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2282313873 QWVCIHVTZAGIPH-FQEVSTJZSA-N 522.882 2.351 30 10 KEEE C=CCn1cc(C=NNc2nnc(SCC(=O)Nc3ccc(I)cc3)n2N)cn1 1084003268 BENKTSHORDCJHJ-UHFFFAOYSA-N 523.364 2.156 30 10 KEEE CCNS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2)cc1 1084276360 AXRYPCVYXSARQA-UHFFFAOYSA-N 549.551 2.096 30 10 KEEE 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\OCOCCOC)[C@@H](C)[C@H](O)[C@@]1(C)O 1085194948 RXZBMPWDPOLZGW-PYUFYGHCSA-N 837.058 2.210 30 10 KEEE COc1cc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCO)ccc1OCCN1CCOCC1 1862685715 DNOWLOSOVDZRGG-QHCPKHFHSA-N 500.523 2.116 30 10 KEEE C=CCNC(=O)C1=C(N)Oc2c(c(C)nn2CCC)[C@@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1864284073 GLFABKBVRBIGQF-QHCPKHFHSA-N 511.623 2.318 30 10 KEEE C=CCN=c1nc(Nc2ccc(S(N)(=O)=O)cc2)[nH]c(N2CCN(C/C=C/c3ccccc3)CC2)n1 1871507000 FXTUSRRBTAPKIG-RMKNXTFCSA-N 506.636 2.118 30 10 KEEE COc1cc(OC)c(OC)cc1/C=N/n1c(SCC(N)=O)nnc1[C@H]1CC(=O)N(Cc2ccccc2)C1 1874210323 QKVISTYVSDQANJ-APYSBUGJSA-N 524.603 2.280 30 10 KEEE CCN1CCN(CC#CCOC2CCN(C(=O)CCCCCN3C(=O)c4ccccc4C3=O)CC2)CC1 1890509100 QREUPPUNNHUGDS-UHFFFAOYSA-N 508.663 2.492 30 10 KEEE CO[C@H]1C[C@@H](CNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)N(C(=O)OC(C)(C)C)C1 2282884060 JIUKBVXTNXMJPF-GJZGRUSLSA-N 502.464 2.350 30 10 KEEE Cn1c(=O)c2c(nc(NN=Cc3c(F)cccc3Cl)n2C[C@@H](O)COc2ccccc2)n(C)c1=O 2327754046 ZZPBECKBUHQHHR-CQSZACIVSA-N 500.918 2.112 30 10 KEEE CCN(CC)C(=O)CSc1nnc(CNC(C)=O)n1N=Cc1cc(Br)cc(OC)c1O 2330718138 MPHYXTHMLAYSOI-UHFFFAOYSA-N 513.418 2.234 30 10 KEEE CCN(CC)C(=O)CSc1nnc(CNC(C)=O)n1N=Cc1cc(Br)c(O)c(OC)c1 2330718324 ZVUWWEAVSJULFQ-UHFFFAOYSA-N 513.418 2.234 30 10 KEEE CC(=O)OC[C@@H]1O[C@H](OC2=C(C)C(=O)c3c(O)c(Cl)c(Cl)c(O)c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c1cc(S(=O)(=O)N[C@@H]2COC[C@H]2CNC(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282838568 QLBSQTBSMLHDKB-HUUCEWRRSA-N 502.464 2.174 30 10 KEEE COc1ccc(N2C[C@@H](c3nnc(SCC(N)=O)n3N=Cc3ccc(OC)cc3OC)CC2=O)cc1 2325880683 ONHOPKZVLIQARS-INIZCTEOSA-N 510.576 2.284 30 10 KEEE Cc1nnc(CN2CCCN(C(=O)CSc3nnc(N/N=C/c4c(C)nn(C(C)C)c4C)[nH]3)CC2)o1 20905187 QPQFRYXJORFEMQ-FOKLQQMPSA-N 515.648 2.163 30 10 KEEE COC(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3cc(OC)c(O)cc3[N+](=O)[O-])[nH]2)cc1 253574805 TWHLIANKMCLEPY-ZVBGSRNCSA-N 501.481 2.391 30 10 KEEE CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@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]1O 605695306 SUBWVHAACKTENX-GNYAIJRGSA-N 698.895 2.054 30 10 KEEE Cc1ccc([C@H](C#N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)c2ccc3c(c2)C(=O)N([C@H](C)C(=O)O)C3=O)cc1 1867487342 DWNMGWSQYWBOAU-JHTITAFHSA-N 554.559 2.492 30 10 KEEE C=CCOC(=O)c1sc(NC(=O)COc2nonc2C(=O)NCCc2ccc(OC)cc2)nc1C 1872706974 XJSWZSZJIWTIGB-UHFFFAOYSA-N 501.521 2.176 30 10 KEEE Cc1cc(CN(C)S(=O)(=O)CCN2C(=O)c3ccccc3C2=O)sc1B1OC(C)(C)C(C)(C)O1 2082350779 AHIVLCYAKGEZTA-UHFFFAOYSA-N 504.439 2.414 30 10 KEEE Cc1ccc(S(=O)(=O)N=C(CN2CCOCC2)N2CCN(S(=O)(=O)c3ccccc3)[C@H]2C(C)C)cc1 2294347115 AZKHRUKPQQWYGX-VWLOTQADSA-N 534.704 2.403 30 10 KEEE C[C@H](NC(=O)[C@H](CS(C)(=O)=O)NC(=O)OC(C)(C)C)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2360584434 PPPJCXZOVLSTQD-ZFWWWQNUSA-N 502.464 2.162 30 10 KEEE CCCCn1c(N2CCN(CC)CC2)c(/C=C2/SC(=S)N(CC(=O)O)C2=O)c(C)c(C#N)c1=O 33812678 MSGNGZWVTNHREH-LDADJPATSA-N 503.650 2.256 30 10 KEEE COC(=O)c1ccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)NC(C)(C)C)cc3)n2N)cc1 104457527 SHDBZLWJABJFKS-DHRITJCHSA-N 560.662 2.032 30 10 KEEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)c1 1863871302 JAXWLEBUMUQMJG-NDEPHWFRSA-N 581.666 2.325 30 10 KEEE CC[C@H](NC(=O)c1ccc(N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1cccc(C#N)c1 1866908761 LQUBTUPQTQPLOO-RPWUZVMVSA-N 509.632 2.014 30 10 KEEE CC[C@H](NC(=O)c1ccc(N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1ccccc1C#N 1866909613 SLRPDVRSRHTYAE-PKTZIBPZSA-N 509.632 2.014 30 10 KEEE CC(=O)Oc1ccc(C[C@@H](NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)C(=O)N2CCN(C(C)=O)CC2)cc1 1868796949 ZDIOWQPECCYDQC-FTJBHMTQSA-N 565.696 2.368 30 10 KEEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCC(OCC#CCN3CCN(C)CC3)CC2)[C@@H]1c1ccc(C#N)cc1 1890405923 PKADSZFVEBOOPP-NSOVKSMOSA-N 537.730 2.210 30 10 KEEE CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(C=NCCO)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O 2297475793 DCUGDHFMGSIDFG-RSRCPYFHSA-N 591.742 2.298 30 10 KEEE Cn1c(O)nc(=O)c2c1nc(NN=Cc1cc(Br)ccc1O)n2C[C@@H](O)COc1ccccc1 253531986 BRHRGTDAIBOBAE-OAHLLOKOSA-N 529.351 2.190 30 10 KEEE CC(C)(C)OC(=O)N[C@H](CCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(=O)ON1C(=O)CCC1=O 255971638 FIYZGAUPFFOJCA-HLIRBWCUSA-N 682.841 2.176 30 10 KEEE 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\OCOCOCCOC)[C@@H](C)[C@H](O)[C@@]1(C)O 1085211909 HPSZFRAOTAULNG-MKIVYOJPSA-N 867.084 2.184 30 10 KEEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCC(C)C)c(CN3CC(O)C3)cc2=O)nc1C 1870323557 XBZFABOKZUMOBQ-UHFFFAOYSA-N 504.609 2.196 30 10 KEEE C=CCOC(=O)c1sc(NC(=O)COc2nonc2CC(=O)NCCc2ccc(F)cc2)nc1C 1872649307 SWWIBNXDAQZKCT-UHFFFAOYSA-N 503.512 2.235 30 10 KEEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)c3nc4nccnc4cc3Br)CC2)CC1 1890373115 REYDMLTWEKRJOM-UHFFFAOYSA-N 515.456 2.438 30 10 KEEE Cc1c(C=C2SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(N2CCN(Cc3ccccc3)CC2)n(C)c(=O)c1C#N 2314457211 AHBIZDITBLLAQB-HXUWFJFHSA-N 583.761 2.276 30 10 KEEE CC(=O)NCc1nnc(SCC(=O)Nc2nccs2)n1N=Cc1cc(Br)ccc1O 2330747967 ZZNMSDCBEMOMCZ-UHFFFAOYSA-N 510.399 2.452 30 10 KEEE C=C1[C@@H]2[C@@H](OC(C)=O)[C@@]3(C(C)(C)O)C[C@@H](O)C(C)=C3[C@@H](O)[C@@H](OC(=O)c3ccccc3)[C@@]2(C)[C@@H](OC(C)=O)C[C@H]1O 257773528 ZJRNRUMUBVLZKF-VXDJRCTJSA-N 572.651 2.232 30 10 KEEE COc1cc(C=NNc2nnc(SCCC(=O)Nc3ccc([N+](=O)[O-])cc3)n2N)cc(OC)c1OC 1084246510 FSWHLFSSAGYKSC-UHFFFAOYSA-N 516.540 2.493 30 10 KEEE CC[C@@H](NC(=O)c1ccc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1cccc(C#N)c1 1866908759 LQUBTUPQTQPLOO-BJKOFHAPSA-N 509.632 2.014 30 10 KEEE C=CCn1cc(OCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])c(=O)cc1CN1CCC2(CC1)OCCO2 1870697274 YSYSKRUCKPECCR-UHFFFAOYSA-N 514.535 2.308 30 10 KEEE C=CCN(CC=C)c1nc(=NCCc2ccc(S(N)(=O)=O)cc2)[nH]c(=Nc2cccc(N(C)C)c2)[nH]1 1871617446 DWQOYUJJFAMBGH-UHFFFAOYSA-N 508.652 2.005 30 10 KEEE COc1cc(/C=N/n2c(Cc3ccc(C)cc3)nnc2SCC(N)=O)ccc1OCCN1CCOCC1 1874389240 RMLPMTNAOFKNII-OGLMXYFKSA-N 524.647 2.357 30 10 KEEE COc1cc(C=Nn2c(CNC(C)=O)nnc2SCC(=O)N[C@@H](C)c2ccccc2)cc(OC)c1O 2330792476 NGTHUSRTJYPZNQ-HNNXBMFYSA-N 512.592 2.489 30 10 KEEE 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 204869488 WATTYQBLRYSIEK-IEBWSBKVSA-N 552.503 2.234 30 10 KEEE CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3[C@@H](O)C[C@]21C)C(=O)O 1565537119 LNEUAHGGGCFWPJ-DBYLIUSQSA-N 561.672 2.338 30 10 KEEE CCn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CN1CCN(c2ncccn2)CC1 1870324283 DLSNGDDKGPGHOZ-UHFFFAOYSA-N 519.631 2.420 30 10 KEEE C=CCn1cc(OCC(=O)N=c2nc3nc(C)cc(C)n3[nH]2)c(=O)cc1CNc1cc(OC)cc(OC)c1 1870853324 YAFDDMOREJSWQO-UHFFFAOYSA-N 519.562 2.158 30 10 KEEE COC(=O)[C@H]1[C@H](O)[C@H](C)[C@H](O)[C@@](C)(O)C=C(C)[C@H]2OCOC3=C(C)C(=O)C4=C(O)[C@@H](NC(=O)C(C)=CC=C[C@@H](C)[C@H](O)[C@@H](C)[C@H]1O)C(C)=C(OC(C)=O)C4=C32 2058696833 VJCAQXSCKNKHPT-SSCRYCQWSA-N 771.857 2.015 30 10 KEEE Cn1nc(C(=O)N[C@H]2CCOC[C@@H]2NC(=O)OCc2ccccc2)c(B2OC(C)(C)C(C)(C)O2)c1Cl 2282044460 UNVARMLIRFLEQS-IRXDYDNUSA-N 518.807 2.186 30 10 KEEE CC(C)(C)OC(=O)NCCc1nc(=NS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)s[nH]1 2282866365 HWUWBDYXVCHASC-UHFFFAOYSA-N 516.476 2.189 30 10 KEEE COc1cc(OC)c(OC)cc1C=Nn1c(CNC(C)=O)nnc1SCC(=O)Nc1nccs1 2330747905 JCSLRALSWNQLRY-UHFFFAOYSA-N 505.582 2.010 30 10 KEEE COC(=O)C(C)=C1C(=O)[C@H](O)[C@]2(C)C3=C(C[C@@H]4[C@]5(OC(=O)C6=C5C[C@@H]5[C@]4(C)[C@H]4C[C@H]4[C@@]5(O)COC(=O)C(C)=CCOC(=O)CCC(=O)OC6)[C@H]13)[C@H]1C[C@@H]12 2333290809 NCEFZVURTXZBJM-FZGGGZPLSA-N 732.779 2.377 30 10 KEEE COc1cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc(OC)c1O 1863926326 GJTDRERCWVTEPV-JOCHJYFZSA-N 539.566 2.418 30 10 KEEE C=CCn1cc(OCC(=O)Nc2sc3c(c2C(=O)OC)CC[C@H](C)C3)c(=O)cc1CN(C)CCO 1870324938 HKRKQMXZXCFWMM-INIZCTEOSA-N 503.621 2.449 30 10 KEEE Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N1CCC(CNC(=O)OCc2ccccc2)CC1 2282848517 OHEXDKVBHCLUHQ-UHFFFAOYSA-N 518.445 2.046 30 10 KEEE CN(C)CCN(CCNC(=O)OC(C)(C)C)S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282850541 QILYMSKZUUQXSA-UHFFFAOYSA-N 503.496 2.124 30 10 KEEE O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21)NCCOCCOCCNC(=O)OC[C@H]1[C@H]2CCC#CCC[C@H]21 169724534 ZYDQEEHFKLOZCS-GZPPSHFPSA-N 550.722 2.027 30 10 KEEE C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](CC(=O)O)C(=O)O 504641101 HXFUJZUMEQLQDU-SKKHJYTDSA-N 561.628 2.186 30 10 KEEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCN2CCOCC2)=C(N)Oc2c1c(C(F)(F)F)nn2C 1864322195 HBFFLAFQEZGZFQ-QGZVFWFLSA-N 507.513 2.147 30 10 KEEE C=CCN(CC=C)C(=O)[C@H](NC(=O)c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1)c1ccccc1 1868643481 SFTXMZRYYXFMJV-DHIUTWEWSA-N 516.641 2.319 30 10 KEEE COCCCn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CSc1nnnn1C 1870223638 DPKMRHMIZQOFDJ-UHFFFAOYSA-N 515.621 2.140 30 10 KEEE CC(C)(C)OC(=O)N[C@@H]1C[C@@]2(NS(=O)(=O)c3cscc3B3OC(C)(C)C(C)(C)O3)CO[C@@H]1C2 2359276555 VOVKVDNLZLXBRK-PZPWOCDFSA-N 500.448 2.150 30 10 KEEE 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@]1(C)O 575231578 KYTWXIARANQMCA-KDMWWMBESA-N 748.952 2.047 30 10 KEEE Nn1c(NN=Cc2cccc(O)c2)nnc1SCC(=O)Nc1ccc(I)cc1 1084363518 IYSVPKYKTGIFNJ-UHFFFAOYSA-N 509.333 2.479 30 10 KEEE COc1ccc(CCNC(=O)CSc2nnc(NN=Cc3c(C)nn(C(C)C)c3C)n2N)cc1OC 1084397064 RPGUOYOWZANFBF-UHFFFAOYSA-N 515.644 2.300 30 10 KEEE C=CCOC(=O)c1sc(NC(=O)COc2cn(Cc3ccco3)c(CN(C)CCO)cc2=O)nc1C 1870323358 NIVPONFPHUXUQT-UHFFFAOYSA-N 516.576 2.039 30 10 KEEE Cc1nc(S(=O)(=O)N[C@]2(C)CCN(C(=O)OCc3ccccc3)C2)c(B2OC(C)(C)C(C)(C)O2)n1C 2282507051 BFNMKRJXJLLJSJ-XMMPIXPASA-N 518.445 2.107 30 10 KEEE Cn1nc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C 2282864615 IMHKXVGNSNBKAS-UHFFFAOYSA-N 587.549 2.196 30 10 KEEE Cn1c(=O)c2[nH]c(Sc3nnc(NN=C(Cc4ccccc4)Cc4ccccc4)[nH]3)nc2n(C)c1=O 104454803 JECPFOOKSWGIKH-UHFFFAOYSA-N 501.576 2.483 30 10 KEEE 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 204869515 WATTYQBLRYSIEK-PKOBYXMFSA-N 552.503 2.234 30 10 KEEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccc(O)c3)[C@H]2c2ccc(O)c([N+](=O)[O-])c2)cc1 1863934785 QBTOXXBRPLSTQE-JOCHJYFZSA-N 539.522 2.474 30 10 KEEE CO[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1NS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)sc1C 2282836418 JTGQHSZCIQJJCX-GJZGRUSLSA-N 502.464 2.268 30 10 KEEE C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OC)=C(C)N=3)c2ccccc21 634957 RLFFVAITUYTJJO-SBXHHDGASA-N 559.600 2.245 30 10 KEEE Cc1ccc(/C=N/Nc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n[nH]2)cc1 20908293 FTOGFJHUJPZJCL-OEAKJJBVSA-N 515.621 2.311 30 10 KEEE COc1cc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)c2ccccc2)cc(Br)c1O 107052646 HBSXGERAOHVMDW-BYXSLANXSA-N 529.351 2.080 30 10 KEEE CC1(C)OB(c2ccc(F)c(CNS(=O)(=O)CCCN3C(=O)c4ccccc4C3=O)c2)OC1(C)C 704311077 TWEDGGYNRXCYHH-UHFFFAOYSA-N 502.373 2.231 30 10 KEEE COc1cccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n[nH]2)c1 1084557360 QATCXXVKPDSIOB-UHFFFAOYSA-N 531.620 2.011 30 10 KEEE C=CCOc1cn(CCCN2CCCC2=O)c(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1=O 1870383873 KWCKHEGUSQETBL-UHFFFAOYSA-N 508.619 2.472 30 10 KEEE C=CCn1cc(OCC(=O)N(C)C[C@H]2CCCO2)c(=O)cc1CNc1ccc(N2CCN(C)CC2)cc1 1870992531 VKHXSSIEQZZWNL-RUZDIDTESA-N 509.651 2.414 30 10 KEEE C=CCn1c(C(=O)NCCCN(C)C)cc2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)ncnc21 1873593054 CPFSWXMCYMAXKE-UHFFFAOYSA-N 505.623 2.350 30 10 KEEE COC(=O)[C@@H]1CCCN1C(=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 1565537264 ZGNCRRCTXKKIPY-HXPJHLMFSA-N 573.683 2.277 30 10 KEEE COc1cc(C(=O)NCC(=O)Nc2c(C#N)nnn2Cc2c(F)cccc2Cl)cc(OC)c1OC 1870105175 DOMRNCNQEVCDDH-UHFFFAOYSA-N 502.890 2.385 30 10 KEEE COc1ccc(CCN2C[C@@H](C(=O)Nc3c(C#N)nnn3-c3cccc(NC(C)=O)c3)CC2=O)cc1OC 1870149234 IVRQBMWCUXKIHM-SFHVURJKSA-N 517.546 2.144 30 10 KEEE CCN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2Cc2cccnc2)c2ccccc21 101075569 QXFZDVRTSKYESX-PMERELPUSA-N 588.642 2.402 30 10 KEEE 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 204865605 TXULIULIOAJMFT-KRWDZBQOSA-N 552.503 2.091 30 10 KEEE C=CCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccccc1OCc1ccc(Cl)cc1 1865722209 MKJCLZBPVLNAON-LJQANCHMSA-N 508.962 2.313 30 10 KEEE CN(C(=O)[C@H]1CCCCN1S(=O)(=O)c1ccc(Br)cc1)C1CN(c2nccnc2C#N)C1 1891981967 TXWFRPNETNYEDM-LJQANCHMSA-N 519.425 2.001 30 10 KEEE CC(C)(C)OC(=O)N1C[C@@]2(CNS(=O)(=O)c3cc(B4OC(C)(C)C(C)(C)O4)cs3)C[C@H]1CO2 2282342115 CJGAZTQWZLNQNF-BTYIYWSLSA-N 500.448 2.104 30 10 KEEE CCCn1c(N2C[C@H](C)O[C@@H](C)C2)c(C=C2SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314458992 CZCADNOIYGRQAQ-YQQAZPJKSA-N 550.728 2.440 30 10 KEEE CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3cc(OC)c(OC)c(OC)c3)n2N)cc1 104460037 CKANMTSBPNQDHG-WEPAEKJRSA-N 592.704 2.271 30 10 KEEE O=CNCCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2F)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862423388 ASZJLFUGSLMSRS-FQEVSTJZSA-N 503.414 2.359 30 10 KEEE C=CCn1c(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc2c(N3CCN(C)CC3)ncnc21 1873561764 XWOIBWFWMSTHOW-UHFFFAOYSA-N 503.607 2.056 30 10 KEEE Cc1c(C=C2SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(N2C[C@@H](C)C[C@@H](C)C2)n(C)c(=O)c1C#N 2314457539 ORTZOBQQEHMGEV-IJEWVQPXSA-N 520.702 2.436 30 10 KEEE C=CCNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(O)c2C)CSC1(C)C 6717040 LXRNKYYBEZMYNM-ACIOBRDBSA-N 511.644 2.385 30 10 KEEE CCCOc1ccc(N2C(=O)C[C@H](N3CCN(CC/N=C\C4C(=O)CC(C)(C)CC4=O)CC3)C2=O)cc1 101613401 PYZGAFABTPGNIH-UXOBJBFUSA-N 510.635 2.370 30 10 KEEE COc1cc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)[nH]2)cc([N+](=O)[O-])c1O 104443551 OSJXGGWWTPPYCO-ZVHZXABRSA-N 606.643 2.015 30 10 KEEE C=CCn1c(C(=O)N2CCN(CCO)CC2)cc2c(N3CCN(c4ccccc4Cl)CC3)ncnc21 1873562768 RZSICFHZCVYFAL-UHFFFAOYSA-N 510.042 2.347 30 10 KEEE Cc1ccc(S(=O)(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-])cc1 2069493670 XSLJGWDCKFVDFN-UHFFFAOYSA-N 681.802 2.177 30 10 KEEE C[C@@H](NS(=O)(=O)C[C@](C)(F)CN1C(=O)c2ccccc2C1=O)c1nscc1B1OC(C)(C)C(C)(C)O1 2186631375 REIXSKIJRTWDPU-QKFKETGDSA-N 537.444 2.447 30 10 KEEE CC(C)(C)OC(=O)N[C@@H]1C[C@@]2(NS(=O)(=O)c3sccc3B3OC(C)(C)C(C)(C)O3)CO[C@@H]1C2 2359283126 KFUFDYZVUYQZBV-PZPWOCDFSA-N 500.448 2.150 30 10 KEEE C=CCNS(=O)(=O)c1ccc(NC(=O)CCCC(=O)Nc2ccc(S(=O)(=O)NCC=C)cc2)cc1 13991487 WDJCGFMHPHJOCM-UHFFFAOYSA-N 520.633 2.363 30 10 KEEE C=CCSC1=NC(=O)C2=c3cc(Br)ccc3=N[C@@H](c3cc4c(cc3[N+](=O)[O-])OCO4)N2N1 588226665 LIDSXYOGOCKPAC-GOSISDBHSA-N 516.333 2.148 30 10 KEEE CC(C)(C)OC(=O)N1C[C@H]2[C@@H](C1)OCCN2S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282337006 ISGAABIVZIATBN-LSDHHAIUSA-N 500.448 2.056 30 10 KEEE CO[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1NS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)sc1C 2282836420 JTGQHSZCIQJJCX-LSDHHAIUSA-N 502.464 2.268 30 10 KEEE CC(C)(C)OC(=O)NC1(CNS(=O)(=O)c2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2)COC1 2282866035 CEOORBNMRFYKFZ-UHFFFAOYSA-N 502.826 2.211 30 10 KEEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C(=CNCC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C(=O)C[C@H]1C)C2=O 2297633219 OXWRNDXDRBJKSC-FXFDNYQKSA-N 596.036 2.130 30 10 KEEE CCOc1cc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)n[nH]2)ccc1O 1084429434 NDAHRRTYQYTHQO-UHFFFAOYSA-N 574.689 2.022 30 10 KEEE O=[N+]([O-])c1ccc(NN=Cc2ccc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c([N+](=O)[O-])c2)c(S(=O)(=O)N2CCN(CCO)CC2)c1 1084551698 ONOAEFZBRSFJNA-UHFFFAOYSA-N 696.743 2.299 30 10 KEEE COc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCN(C)C)ccc1OCCN1CCOCC1 1863967898 XRLZIOXASMSSNF-RUZDIDTESA-N 554.600 2.454 30 10 KEEE CCN1CCN(CC#CCOC2CCN(C(=O)c3cn4c5c(c(F)c(F)cc5c3=O)OC[C@@H]4C)CC2)CC1 1891350894 XTVYYDQQZDXTKU-IBGZPJMESA-N 528.600 2.495 30 10 KEEE COC[C@@]1(NS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CCN(C(=O)OC(C)(C)C)C1 2282851389 AUELVRXCGLVOOP-OAQYLSRUSA-N 502.464 2.352 30 10 KEEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3nnc(SCc4nnc(C)o4)s3)n2N)cc(OC)c1OC 104460481 FBNARXHIPDIAAP-QPJQQBGISA-N 593.677 2.030 30 10 KEEE CO[C@H]1C[C@@H](C)[C@@H](OC)C2=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 306146286 DWFFHRSGCPBMKD-PEJAJCDNSA-N 560.644 2.059 30 10 KEEE biogenic C#CCNC(=O)O[C@H](C)c1cc(OC)c(OCCCC(=O)NCCOCCOCCOCCNC(=O)CCCC[C@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1[N+](=O)[O-] 642895270 HRHZIAGPIYYJMG-GWASSWNNSA-N 780.898 2.191 30 10 KEEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)=C(N)Oc2c1c(CC)nn2C 1864323200 FPKGRKJGUINVPD-JOCHJYFZSA-N 537.642 2.248 30 10 KEEE CC(C)N1C(=O)CS[C@H](C(=O)NCc2nc(N(C)C)nc(N3CCCC3)n2)[C@H]1c1ccc(C#N)cc1 1890223106 NACOAARWIJFTBF-YADHBBJMSA-N 508.652 2.119 30 10 KEEE CCCCCCCCCC[C@H](C)[C@@H]1OC(=O)[C@H](CO)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1C 248196148 PVAWVKQDYYTSIE-IWMXCVPLSA-N 541.730 2.198 30 10 KEEE biogenic O=C(/C=C/c1ccc(O)cc1)OC[C@@H]1O[C@H](Oc2ccc(/C=C/C(=O)c3ccc(O)cc3O)cc2)[C@@H](O)[C@H](O)[C@H]1O 1076499729 FCYCVETXTGWXBR-DYQKPKQGSA-N 564.543 2.143 30 10 KEEE C=CCN(CC=C)C(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CC(=O)N(c2ccccc2C(=O)OC)C1 1862181019 SZBNRIXAKUPMII-NFBKMPQASA-N 505.571 2.460 30 10 KEEE C#CCn1/c(=N\C(=O)[C@H]2CCCN2S(=O)(=O)c2cccs2)sc2cc(S(C)(=O)=O)ccc21 9506290 PAPICGFGWNREHA-FVGNFYTDSA-N 509.656 2.082 30 10 KEEE COc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)cc1OC 135968117 RANKUCOZPLRZIB-NXLSWJSLSA-N 510.543 2.229 30 10 KEEE C=CCN1C(=O)C(=c2sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCCOC)=C(C)N=3)c2ccccc21 254522144 ZJFPNZXFMOKQIO-OAQYLSRUSA-N 521.620 2.389 30 10 KEEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](C(=O)O)[C@@H](O)c1cccc([N+](=O)[O-])c1 1565536036 IANDTMRUEFTZQG-RVXQPWKWSA-N 670.712 2.324 30 10 KEEE C=CCN1C(=O)C(C)(C)COc2cc(NC(=O)c3cc4c(=O)n(C)c(=O)n(C)c4n3CCCOC)ccc21 1890972452 UYJWECPNECFYMW-UHFFFAOYSA-N 523.590 2.265 30 10 KEEE CCOC(=O)[C@@H]1CCCN(c2c(C=C3SC(=S)N(CCCC(=O)O)C3=O)c(C)c(C#N)c(=O)n2C)C1 2314457674 UPROZKYAKQKHHJ-OAHLLOKOSA-N 532.644 2.411 30 10 KEEE Cc1nn(CCO)c(C)c1/C=N/Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)[nH]1 253571846 PLPYHAYOIAEXHP-WJNWYLSZSA-N 575.721 2.208 30 10 KEEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C\NCC(=O)Nc3ccc(C(N)=O)cc3)C(=O)C[C@@H]1C)C2=O 1615248919 SPIVVOAKEJQELO-NLPLGLSPSA-N 541.944 2.060 30 10 KEEE N#Cc1c(NC(=O)COc2cn(CCc3cnc[nH]3)c(CN3CCC(O)CC3)cc2=O)sc2c1CCC2 1870324296 DYJNJYDOYPIUDB-UHFFFAOYSA-N 522.631 2.210 30 10 KEEE COc1ccccc1N1CCN(C(=O)c2nonc2OCC(=O)Nc2sc3c(c2C#N)CCC3)CC1 1872678943 SHLJFMQICVQHEP-UHFFFAOYSA-N 508.560 2.480 30 10 KEEE O=c1c(Br)c(N/N=C/c2ccc(O)c(Br)c2)cnn1[C@@H]1CCS(=O)(=O)C1 1873526938 DBCNTSBNNFQKBN-KNSSQWPOSA-N 506.176 2.280 30 10 KEEE CCN1CCN(CC#CCOC2CCN(C(=O)[C@@H]3SCC(=O)N(C4CC4)[C@H]3c3ccc(OC)cc3)CC2)CC1 1890648487 AFEUTRJCNQMOSS-URLMMPGGSA-N 554.757 2.491 30 10 KEEE CC(C)(C)OC(=O)N1CCN([S@](C)(=O)=NC(=O)c2nscc2B2OC(C)(C)C(C)(C)O2)CC1 2282519079 ISKXHPKZAKEMLT-MGBGTMOVSA-N 500.452 2.148 30 10 KEEE COc1cc(CNC(=O)CSc2n[nH]c(NN=Cc3cc(OC)c(O)cc3[N+](=O)[O-])n2)cc(OC)c1 1084331542 WTOJGTSIAXBPRX-UHFFFAOYSA-N 517.524 2.299 30 10 KEEE CCOC(=O)c1ccc(N2C[C@H](C(=O)Nc3c(C#N)nnn3-c3ccc(NC(C)=O)cc3)CC2=O)cc1 1870151578 ZWQNQWCVNZRNBY-QGZVFWFLSA-N 501.503 2.266 30 10 KEEE COC(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)N2CCC[C@@H](Oc3nccnc3C#N)C2)cc1 1892294431 LHBLMIQUDTWMJM-NQIIRXRSSA-N 528.591 2.140 30 10 KEEE COc1cc(C=Nn2c(CNC(C)=O)nnc2SCC(=O)Nc2ccccc2F)cc(OC)c1O 2330718824 QPMHSHSOBZKVIP-UHFFFAOYSA-N 502.528 2.389 30 10 KEEE CC(C)(C)OC(=O)N1C[C@@H](Nc2ncc(Cl)cc2B2OC(C)(C)C(C)(C)O2)[C@H](S(C)(=O)=O)C1 2364911047 DAVKKVMBIJXBKC-HZPDHXFCSA-N 501.842 2.479 30 10 KEEE COc1ccc2nc(NC(=O)CSc3n[nH]c(N/N=C/c4c(C)nn(CCO)c4C)n3)sc2c1 59888317 CDIWJUGWWOEBJA-ZVBGSRNCSA-N 501.598 2.405 30 10 KEEE COCCCn1c(=O)/c(=C\c2ccc(Br)cc2)s/c1=C(\C#N)C(=O)NCc1ccco1 105754140 STVDHUNQWXOOMC-NTYCFPRQSA-N 502.390 2.121 30 10 KEEE CC(=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)n[nH]1)c1ccc(F)cc1 1084614667 HOOIHFDBGOPWPK-UHFFFAOYSA-N 546.654 2.447 30 10 KEEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)/C(=C\NCC(=O)Nc3ccc(C(N)=O)cc3)C(=O)C[C@H]1C)C2=O 1615248918 SPIVVOAKEJQELO-LOQDLGKTSA-N 541.944 2.060 30 10 KEEE COCCc1noc(CCNC=C2C(=O)C[C@@H](C)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C2=O)n1 2297633243 BCLRRDGOINTCRU-YYUOZPCZSA-N 519.938 2.137 30 10 KEEE CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C[C@@H]1C 208084644 AHRZHVUDETXCFF-PKOBYXMFSA-N 503.453 2.362 30 10 KEEE Cc1nn(-c2ccccc2)c(N2CCCCC2)c1C=NNc1nc(SCC(=O)N2CCN(CC(=O)NC(C)C)CC2)n[nH]1 1083909614 STKHDLKBPLWUEV-UHFFFAOYSA-N 607.789 2.496 30 10 KEEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1cc(OC)c(O)c(OC)c1 1874336787 DHFAMFABIXYSIF-HDDDNDSPSA-N 504.613 2.226 30 10 KEEE CC(C)(C)OC(=O)N1CCOC[C@@H](CNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282861732 SEDFGKAARJIRCW-HNNXBMFYSA-N 502.464 2.209 30 10 KEEE CC(C)(C)OC(=O)NCCN(CCO)S(=O)(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1 2282866539 LGJQWLUUSOVIRU-UHFFFAOYSA-N 504.842 2.147 30 10 KEEE CC1(C)[C@@H](O[C@@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C 409421752 LPLVUJXQOOQHMX-GTSJJKSXSA-N 822.942 2.246 30 10 KEEE CC(C)OCCCn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CN1CC(O)C1 1870324548 PELGDEHCSOKVOY-UHFFFAOYSA-N 500.621 2.279 30 10 KEEE CCOC(=O)c1ccc(N=C2S/C(=C/C(=O)OC)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1 254393463 KVHPWTYOQFLWDY-ZWPOCWBHSA-N 517.585 2.373 30 10 KEEE CC1=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC1=O)C4=O 936069902 VCKBLTRSSYIXLX-KXTMYMCESA-N 639.698 2.405 30 10 KEEE in-vitro CC[C@](C)(NC(=O)c1ccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1)C(=O)Nc1ccc(C#N)cc1 1866656620 WNSLFLHTOMBYPK-REWPJTCUSA-N 503.602 2.056 30 10 KEEE CC(C)(C)OC(=O)N1CC([S@@](C)(=O)=NS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2267714600 LXOXUEVLQPPKGM-WJOKGBTCSA-N 506.477 2.453 30 10 KEEE CC(C)(C)OC(=O)NC[C@H]1C[C@@H](CNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CO1 2282854662 URBGEGUCSKXVDY-GOEBONIOSA-N 502.464 2.255 30 10 KEEE C[C@H]1O[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)C[C@H](O)[C@H]1O 2297638642 VAQVCNUMZITNLC-RUSAYMCFSA-N 591.742 2.034 30 10 KEEE C=CCN=c1nc(N2CCN(CC=Cc3ccccc3)CC2)[nH]c(=Nc2ccc3c(c2)C(=O)N(C)C3=O)[nH]1 2328803427 OQDVDJOTJVPQAO-UHFFFAOYSA-N 510.602 2.118 30 10 KEEE COc1ccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(I)cc3)n2N)cc1O 104029173 ATEYTFJSRNAKFI-ZVBGSRNCSA-N 539.359 2.488 30 10 KEEE C[C@@H]1Oc2ccc(-c3nn(-c4ccc(N5CCOCC5)cc4)cc3/C=N\NC(N)=S)cc2N(C)C1=O 1857807318 AWWCFCUJSRGZEP-FKSSYULRSA-N 505.604 2.287 30 10 KEEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCNC(C)=O)[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1F 1862648285 XFFZWXLHEJEGCK-OAQYLSRUSA-N 515.450 2.228 30 10 KEEE CO[C@H]1C[C@H](CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)N(C(=O)OC(C)(C)C)C1 2282333708 RTLPFZINQBAHJQ-CABCVRRESA-N 502.464 2.350 30 10 KEEE CO[C@H]1C[C@H](CNC(=O)OC(C)(C)C)N(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282343402 PSDJAOCFFKQPTD-CABCVRRESA-N 502.464 2.350 30 10 KEEE CCO[C@@H]1C[C@H](NC(=O)OC(C)(C)C)[C@@H]1NS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282848721 QXXCKSJECBODNZ-UXLLHSPISA-N 502.464 2.396 30 10 KEEE CSC1=CC2=C(C(=O)c3ccc([C@@H]4C[C@H](O[C@@H]5CC[C@H](O[C@@H]6C[C@H](O)[C@H](O)[C@H](C)O6)[C@H](C)O5)[C@H](O)[C@H](C)O4)c(O)c3C2=O)[C@]2(O[C@@H]3CC[C@H](O)[C@H](C)O3)C(=O)C[C@](C)(O)C[C@]12O 257593187 WDNBUGBJVRAIKE-MCNQGJTNSA-N 890.998 2.178 30 10 KEEE C=CCOC(=O)c1sc(NC(=O)CN2CCN(S(=O)(=O)c3cc(Cl)ccc3OC)CC2)nc1C 1858633515 LFHNHXLPCYYUTO-UHFFFAOYSA-N 529.040 2.401 30 10 KEEE CCN(CC)c1ccc(-n2nnc(C#N)c2NC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)cc1 1870140586 ZDVDJUIDASVRQH-UHFFFAOYSA-N 507.551 2.379 30 10 KEEE N#Cc1nnn(-c2ccc(I)cc2)c1NC(=O)CCN1C(=O)c2ccccc2C1=O 1870144266 VNFRSJKSLXHURP-UHFFFAOYSA-N 512.267 2.368 30 10 KEEE C=CCn1c(C(=O)N2CCN(c3ccc(OC)cc3)CC2)cc2c(N3CCN(C(C)=O)CC3)ncnc21 1873561689 VSHTVDSZPSHKNF-UHFFFAOYSA-N 503.607 2.257 30 10 KEEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)[C@H]3SCC(=O)N(C4CC4)[C@H]3c3cccnc3)CC2)CC1 1890448382 UMZPDPNGRXTVAV-NSOVKSMOSA-N 539.746 2.266 30 10 KEEE Cc1cc(C)n(-c2ccc(=O)n(CC3CN(C(=O)[C@@H]4SCC(=O)N(C(C)C)[C@H]4c4ccc(C#N)cc4)C3)n2)n1 1890990030 UJHFHOVVAZLLHH-RRPNLBNLSA-N 545.669 2.470 30 10 KEEE COCCn1cc(C=NNc2nnc(SCC(=O)Nc3nnc(SCc4ccccc4)s3)n2N)cn1 1084371865 BEYQATKRUZLKAS-UHFFFAOYSA-N 545.680 2.155 30 10 KEEE CC1=C[C@H]2O[C@@H]3C[C@@H](OC(=O)/C=C\C=C\[C@@H](OCCC4=CC(=O)OC4)[C@H](C)O)[C@@](C)([C@]34CO4)[C@@]2(CO)CC1 2060431916 JGIYRVDWRBKREW-CEANNPJZSA-N 530.614 2.315 30 10 KEEE CO[C@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1NS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282333786 SQXIEHDKVMJCFE-CVEARBPZSA-N 502.464 2.350 30 10 KEEE CCN1C(=O)[C@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21 101075608 MYMSREWLODMLBY-WJOKGBTCSA-N 608.717 2.292 30 10 KEEE Cc1cc(C)c(NC(=S)NN=C2C(=O)N(C)c3ccc(S(=O)(=O)N4CCOCC4)cc32)c(C)c1 254899631 ZXQZEKOWEBRMQX-UHFFFAOYSA-N 501.634 2.300 30 10 KEEE CCSc1nnc(NC(=O)CSc2nnc(NN=Cc3cc(OC)c(OC)c(OC)c3)n2N)s1 1084243924 VNPRRNCZNAITTI-UHFFFAOYSA-N 525.642 2.158 30 10 KEEE COC(=O)[C@@H]1CCCN1C(=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 1565537266 ZGNCRRCTXKKIPY-PSYDARFUSA-N 573.683 2.277 30 10 KEEE Nc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(C(=O)O)cc2)c1 1862559628 SGDNZSIAVQVUAX-JOCHJYFZSA-N 521.551 2.435 30 10 KEEE Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](CO)NC(=O)C3CCN([C@@H](C#N)c4cccs4)CC3)cc2)n1 1866866195 FRBPVFCUIQBGQZ-YADHBBJMSA-N 583.696 2.040 30 10 KEEE C=CCn1cc(OCC(=O)N=c2nc3nc(C)cc(C)n3[nH]2)c(=O)cc1CNc1ccc(OC)c(OC)c1 1870853462 ZRALHLOPKABDDM-UHFFFAOYSA-N 519.562 2.158 30 10 KEEE CO[C@@H]1CN(C(=O)OCc2ccccc2)[C@@](C)(C(=O)N=c2nc(B3OC(C)(C)C(C)(C)O3)[nH]s2)C1 2268646183 SUPDMHFXSXSFPM-QMHKHESXSA-N 502.402 2.014 30 10 KEEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@@]1(CO)CCN(C(=O)OC(C)(C)C)C1 2282835323 SGHUDSDJPWKMFB-NRFANRHFSA-N 502.464 2.006 30 10 KEEE O=C(CSc1n[nH]c(NN=Cc2cc([N+](=O)[O-])ccc2O)n1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 1084353196 BWCHQTIAPNJWSI-UHFFFAOYSA-N 546.591 2.380 30 10 KEEE CC[C@@H](NC(=O)c1ccc(N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1cccc(C#N)c1 1866908760 LQUBTUPQTQPLOO-DNQXCXABSA-N 509.632 2.014 30 10 KEEE C=CCN(CC=C)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1 1868810942 OOKXJUASEINJJK-XCZPVHLTSA-N 566.724 2.243 30 10 KEEE C=CCn1cc(OCC(=O)Nc2nc(C)c(C(=O)OCC(C)C)s2)c(=O)cc1CN(CC)CCO 1870324802 AFBHFPJHYCIIJM-UHFFFAOYSA-N 506.625 2.444 30 10 KEEE Cc1cc(S(=O)(=O)N2C[C@@H](NC(=O)OC(C)(C)C)C[C@@H](O)C2)sc1B1OC(C)(C)C(C)(C)O1 2282300273 CZOMBVXSEXQIGY-LSDHHAIUSA-N 502.464 2.004 30 10 KEEE CC(C)(C)OC(=O)NC[C@]1(O)CCCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282341588 VBIUPFSCYPUFBV-OAQYLSRUSA-N 502.464 2.088 30 10 KEEE CC(C)(C)OC(=O)N1CCC[C@](O)(CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282862962 KZPLOBUMROQYTP-NRFANRHFSA-N 502.464 2.088 30 10 KEEE CC(C)(C)OC(=O)N1CC2(COCCN2S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282865510 VJMAFEVDYRKKHS-UHFFFAOYSA-N 500.448 2.058 30 10 KEEE CCCOC(=O)CSc1nnc(COC)n1N=Cc1ccc(OCCN2CCOCC2)c(OC)c1 2331615312 JMBDLDNQRAVULB-UHFFFAOYSA-N 507.613 2.072 30 10 KEEE CCCCN1C(=O)[C@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21 150419982 NNHTZEZMZYTUEK-MGBGTMOVSA-N 652.770 2.309 30 10 KEEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCCCc2ccccc2)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865727780 LJXMFOQKPBXLMB-JOCHJYFZSA-N 516.598 2.483 30 10 KEEE CCN(CCO)Cc1cc(=O)c(OCc2ccc(C#N)cc2)cn1CCc1ccc(S(N)(=O)=O)cc1 1870350442 GNCHYQFPVSGLLV-UHFFFAOYSA-N 510.616 2.003 30 10 KEEE Nn1c(N/N=C/c2cccc3ccccc23)nnc1SCCC(=O)Nc1ccc(S(N)(=O)=O)cc1 20913152 XGHUSHRTNONZFN-AFUMVMLFSA-N 510.605 2.359 30 10 KEEE C=C[C@](C)(O)CC/C=C(\C)C(=O)OC[C@@H]1O[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)[C@H](O)[C@@H](O)[C@@H]1O 1614975683 CNQSCAAZMOPGOT-OXSWGXBESA-N 598.601 2.306 30 10 KEEE COc1ccc(-n2nnc(C#N)c2NC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)cc1Cl 1870140304 JWVZUWMXVYWVKL-UHFFFAOYSA-N 500.899 2.195 30 10 KEEE CN1CCN(CC#CCOC2CCN(C(=O)c3ccc(S(=O)(=O)N4CCc5ccccc54)cc3)CC2)CC1 1892023719 LEAMGXNPUWXFID-UHFFFAOYSA-N 536.698 2.310 30 10 KEEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC1(CCO)CN(C(=O)OC(C)(C)C)C1 2282313902 RERSGSFTBUAJER-UHFFFAOYSA-N 502.464 2.006 30 10 KEEE CC1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(N/N=C/c4cnn(C)c4)n3)cc2)CC1 20837536 RAILUQISTHYDMW-SSDVNMTOSA-N 517.641 2.136 30 10 KEEE COc1cccc(CNC(=O)CSc2nnc(N/N=C/c3c(C)nn(C(C)C)c3C)n2N)c1OC 20911402 CBNRFUVFEHIGNL-OPEKNORGSA-N 501.617 2.258 30 10 KEEE CCOC(=O)C1CCN(c2c(/C=C3/SC(=S)N(CCC(=O)O)C3=O)c(C)c(C#N)c(=O)n2C)CC1 33812370 ATMJDIMPUOUMDN-GZTJUZNOSA-N 518.617 2.021 30 10 KEEE CCc1cccc(OC[C@@H](O)Cn2c(NN=Cc3ccc(OC)c(OC)c3)nc3c2c(O)nc(=O)n3C)c1 606630675 ZCNZRBRWSHNNQZ-SFHVURJKSA-N 522.562 2.301 30 10 KEEE CN1CCN(Cc2cc(=O)c(OCC(=O)Nc3sc4c(c3C#N)CCC4)cn2CCCCCO)CC1 1870324248 BQOKZRYAPFMPJD-UHFFFAOYSA-N 513.664 2.198 30 10 KEEE Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1C(=O)N(Cc1ccccc1)CC1(O)CN(C(=O)OC(C)(C)C)C1 2255815932 VWMAUWFWSQNGKP-UHFFFAOYSA-N 526.443 2.344 30 10 KEEE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NC(=O)c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 2272032707 CGGUXJFSXNYLSP-UHFFFAOYSA-N 547.462 2.362 30 10 KEEE CC(C)(C)OC(=O)NC[C@@H]1C[C@@H](CNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CO1 2282862052 YBPRBVDNYCMOBM-GJZGRUSLSA-N 502.464 2.255 30 10 KEEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCCNC(=O)[C@H]3CC(=O)N(c4ccccc4)C3)C(=O)[C@@]12C 2297591272 ZJHKCDMAIUPCDN-DRKIFQHWSA-N 573.602 2.328 30 10 KEEE CCOC(=O)[C@@H]1C(=O)N[C@@H](c2ccc3c(c2)OCO3)[C@](C#N)(C(=O)OCC)[C@H]1c1ccc2c(c1)OCO2 39376890 AFNHEZIHTUCZNC-OYSWMMLKSA-N 508.483 2.351 30 10 KEEE COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC)c(OC)c2)cc1OC 102543804 IJHIWSJILARESS-QQYUXEJHSA-N 512.559 2.475 30 10 KEEE CCOC(=O)[C@@H]1CCCN(c2nc(O)c3c(n2)NC(=O)[C@@H](C#N)[C@@H]3c2cc(OC)c(OC)c(OC)c2)C1 256032473 FBEBBLSARIRQIM-XUWXXGDYSA-N 511.535 2.211 30 10 KEEE Cc1nn(-c2ccccc2)c(N2CCCCC2)c1C=NNc1nc(Sc2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)n[nH]1 1084165524 HUGIHVXIOVQFAV-UHFFFAOYSA-N 560.648 2.160 30 10 KEEE CC(=O)N[C@@H]1[C@H](O/N=C2\C(=O)N(CCCOc3ccc(C)cc3)c3ccccc32)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 1615581257 YMXXLFZBXQQWPC-SHFHOVRTSA-N 639.658 2.188 30 10 KEEE COc1ccc([C@@H]2[C@@H](C(=O)N3CCC(OCC#CCN4CCN(C)CC4)CC3)SCC(=O)N2C2CC2)cc1 1890584925 ONIAHARTOCWRJA-IZLXSDGUSA-N 540.730 2.101 30 10 KEEE CC(C)(C)OC(=O)NCCOCCNS(=O)(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1 2282489508 DLWOLDYEXFKFKR-UHFFFAOYSA-N 504.842 2.459 30 10 KEEE Cc1sc(C)c(S(=O)(=O)N(C)C[C@H](O)CNC(=O)OC(C)(C)C)c1B1OC(C)(C)C(C)(C)O1 2282502711 OZEVABGFCNUEEK-OAHLLOKOSA-N 504.480 2.170 30 10 KEEE COCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1ccc(C)cc1 2297744011 VSCJFTBUCCSDFQ-JOCHJYFZSA-N 500.573 2.084 30 10 KEEE CC(C)(C)OC(=O)N[C@H]1C[C@]2(NS(=O)(=O)c3sccc3B3OC(C)(C)C(C)(C)O3)CO[C@H]1C2 2359273609 KFUFDYZVUYQZBV-VFCRVFHLSA-N 500.448 2.150 30 10 KEEE C=CCn1cc(C(=O)N2CCN(C(=O)OCC)CC2)c(=O)c2cc(S(=O)(=O)N(CC)CC)ccc21 9731180 GMHZHYIAWWQIAU-UHFFFAOYSA-N 504.609 2.132 30 10 KEEE COc1ccc(Br)cc1/C=N/Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H](O)COc1ccccc1 109812811 AIEYAYSIBPSEHF-FLKNIFQJSA-N 557.405 2.091 30 10 KEEE Cc1cccc(OC[C@H](O)Cn2c(N/N=C/c3ccc(Br)cc3)nc3c2c(=O)n(C)c(=O)n3C)c1 110172997 ZAVSPWXFTPISKU-ROJKJRQJSA-N 541.406 2.391 30 10 KEEE C=CCN1C(=O)C(=c2sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCCOC)=C(C)N=3)c2ccccc21 254522134 ZJFPNZXFMOKQIO-NRFANRHFSA-N 521.620 2.389 30 10 KEEE CC(C)(C)OC(=O)N1CC([S@@](C)(=O)=NS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2267715885 FFIRTHWVXLMHBX-WJOKGBTCSA-N 506.477 2.453 30 10 KEEE Cc1cc(S(=O)(=O)N2C[C@@H](O)C[C@H](NC(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282300271 CZOMBVXSEXQIGY-GJZGRUSLSA-N 502.464 2.004 30 10 KEEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)[C@@](C)(CO)C1 2282331962 UHDCXNXIFZPGQU-OAQYLSRUSA-N 502.464 2.040 30 10 KEEE C[C@H]1CN(S(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C[C@@H]1CNC(=O)OC(C)(C)C 2282832193 LCASTJGRBCKABP-GJZGRUSLSA-N 501.480 2.365 30 10 KEEE CC(C)(C)OC(=O)N1CCS(=O)(=NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1 2282852184 LTGRCPIFDGLWOY-UHFFFAOYSA-N 500.448 2.393 30 10 KEEE CC(C)(C)OC(=O)N1CCN([S@](C)(=O)=NC(=O)c2cnsc2B2OC(C)(C)C(C)(C)O2)CC1 2362577226 UPSVCSKIXKDVJJ-MGBGTMOVSA-N 500.452 2.148 30 10 KEEE CO[C@@H](CNC(=O)OC(C)(C)C)CNS(=O)(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1 2365423037 BTOQJEVWUMHQQF-AWEZNQCLSA-N 504.842 2.457 30 10 KEEE C=C1[C@@H](O)[C@@H]2/C=C/C[C@H](C)C(=O)[C@](C)(O)[C@@H]3O[C@H]3[C@@H](OC(C)=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C 169645569 WHJRAYUHVRYTTH-MQQXPATASA-N 523.626 2.128 30 10 KEEE C=CCN(CC=C)c1nc(=NCCCN2CCCC2=O)nc(Nc2ccc(N3CCN(C)CC3)cc2)[nH]1 1871654177 PJBZLGCTXFBLDE-UHFFFAOYSA-N 505.671 2.392 30 10 KEEE CCN1CCN(CC#CCOC2CCN(C(=O)C[C@H]3CSc4nc(C(C)C)cc(=O)n43)CC2)CC1 1890228997 MIMCTCKXMXHESU-NRFANRHFSA-N 501.697 2.052 30 10 KEEE CC1(C)OB(c2scnc2CS(=O)(=O)N2C[C@H]3C[C@H]2[C@H]3NC(=O)OCc2ccccc2)OC1(C)C 2267474709 ZKYOYZDNCZYZPD-NEWSRXKRSA-N 519.454 2.271 30 10 KEEE C[C@H]1CN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)nn2C)C[C@@H](C)N1C(=O)OCc1ccccc1 2282848147 JYDWICGKSKVRCV-HDICACEKSA-N 518.445 2.139 30 10 KEEE COC(=O)C(C)=C1C(=O)[C@H](O)[C@]2(C)C3=C(C[C@@H]4[C@]5(OC(=O)C6=C5C[C@@H]5[C@]4(C)[C@H]4C[C@H]4[C@@]5(O)COC(=O)C(C)=CCOC(=O)CCC(=O)OC6)[C@H]13)[C@H]1C[C@H]12 2333290808 NCEFZVURTXZBJM-DSAQMIIQSA-N 732.779 2.377 30 10 KEEE C=CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(C)c4ccccc43)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 100883065 ANMCXUGBFPXMRJ-MYXKAAJQSA-N 559.600 2.245 30 10 KEEE COC(=O)c1ccc([C@@H]2/C(=C(/O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)cc1 102709471 HCWMIKKUSIOJFV-QQYUXEJHSA-N 522.554 2.388 30 10 KEEE C=CCn1c(=NC(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2cc(S(N)(=O)=O)ccc21 254444938 SKQDXRQGAMEKAO-UHFFFAOYSA-N 558.667 2.095 30 10 KEEE CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1O[C@H](O)[C@H](NC(C)=O)[C@H](O[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)O)C(N)=O)[C@@H]1O 644163945 DWCYDOMADJBCEO-QYHBZNACSA-N 758.951 2.487 30 10 KEEE C=CCn1c(=C(C#N)S(=O)(=O)c2ccc(C)cc2)sc(=Cc2c(OC)cc(OC)cc2OC)c1=N 1084115104 UWCOTKFGOZYWIJ-UHFFFAOYSA-N 511.625 2.484 30 10 KEEE CN(C)S(=O)(=O)c1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1 102552354 HFWICRKQNUQMMJ-UGUGFTGJSA-N 531.606 2.220 30 10 KEEE CSc1cccc(NC(=S)N/N=C2/C(=O)N(C)c3ccc(S(=O)(=O)N4CCOCC4)cc32)c1 105377353 ZQDIKQRZVZFAKO-FCDQGJHFSA-N 505.647 2.097 30 10 KEEE CCOc1ccc([C@@H]2/C(=C(/O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCOC)cc1OC 110953115 CEXBFZKBZNFBKY-RKKARLDVSA-N 518.588 2.412 30 10 KEEE CC(C)c1nnc(CN2CCN(C(=O)CSc3nnc(N/N=C/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)[nH]3)CC2)o1 253563481 FMDSNGDVQUTPOY-LSHDLFTRSA-N 559.569 2.010 30 10 KEEE 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](C=C[C@]34CO4)[C@@H]2C)C(=O)N1[C@@H]1CC[C@@H](O)[C@@H](C)O1 254145196 KVTPRMVXYZKLIG-IPBFCDOLSA-N 600.709 2.460 30 10 KEEE biogenic N#CCCOP(=O)(OCCC#N)OC[C@H]1O[C@@H](n2ccc(OCc3ccccc3)cc2=O)[C@H](O)[C@@H]1O 1848440087 ORHPUEKIQRYGBR-JMJGKCIBSA-N 519.447 2.032 30 10 KEEE CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2c(F)cc(F)cc2F)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862465854 HILCRKTUUCLOLW-FQEVSTJZSA-N 521.404 2.498 30 10 KEEE COc1ccc(NS(=O)(=O)CCCN2C(=O)c3ccccc3C2=O)c(B2OC(C)(C)C(C)(C)O2)c1 2229051062 XKMPXJFKDKOACJ-UHFFFAOYSA-N 500.382 2.422 30 10 KEEE Cc1cc(S(=O)(=O)N2CCOC[C@@H]2CNC(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282842494 ZAUGOXGGGPDWKS-HNNXBMFYSA-N 502.464 2.270 30 10 KEEE CC(C)(C)OC(=O)N1CC[C@H](NS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)[C@@H](F)C1 2282846242 HFLNMXGNPYZAHL-KBPBESRZSA-N 505.443 2.209 30 10 KEEE Cc1nc(S(=O)(=O)N(C)[C@@H]2CC[C@@H]2NC(=O)OCc2ccccc2)c(B2OC(C)(C)C(C)(C)O2)n1C 2282866100 DFTAAHMRXHPMIR-RBUKOAKNSA-N 518.445 2.106 30 10 KEEE COc1ccc(CN2C(=O)C(=Cc3c(C)c(C#N)c(=O)n(C)c3N3CCN(CCO)CC3)SC2=S)cc1 2314435770 LKQBPHRMBZBWAW-UHFFFAOYSA-N 539.683 2.090 30 10 KEEE Cc1c(C=C2SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(N2CCC(C)CC2)n(C)c(=O)c1C#N 2314457337 FOSDRPNVUAVESD-OAHLLOKOSA-N 506.675 2.190 30 10 KEEE CCOC(=O)[C@@H]1CCCN(c2c(/C=C3/SC(=S)N([C@H]4CCS(=O)(=O)C4)C3=O)c(C)c(C#N)c(=O)n2CC)C1 256020882 KCUKFAPYNUZSAJ-GNSOHCBRSA-N 578.738 2.216 30 10 KEEE C=CCc1cccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)n[nH]2)c1O 1084557428 PAQIUYMRNSCSBA-UHFFFAOYSA-N 570.701 2.352 30 10 KEEE Cn1c([C@H](C#N)C(=O)CN2CCN(c3nnc(Cc4ccc(F)cc4)c(O)n3)CC2)nc2ccccc21 1859428350 WJAFYCIYHXDZDE-LJQANCHMSA-N 500.538 2.192 30 10 KEEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc2c(c1)OCCO2)c1ccc2c(c1)OCO2 1862630725 APBQDPZGLUNLQM-XMMPIXPASA-N 508.527 2.487 30 10 KEEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1OC 1863849534 LBSHFPYSRRUASB-DEOSSOPVSA-N 555.540 2.294 30 10 KEEE C=CCOC(=O)c1sc(NC(=O)COc2nonc2C(=O)Nc2cccc(NC(C)=O)c2)nc1C 1872691486 HVINBMMAPMGMJO-UHFFFAOYSA-N 500.493 2.406 30 10 KEEE CC1(C)CC(=O)C(=C(CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@H]3NC(=O)N[C@H]32)NCCCN=[N+]=N)C(=O)C1 2037521538 PWOPLJIBNQHJCL-PZZFJYTRSA-O 696.892 2.027 30 10 KEEE CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@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]1O 94313165 SUBWVHAACKTENX-VZBUQJRSSA-N 698.895 2.054 30 10 KEEE Cc1ccc(C=NNc2nnc(SCC(=O)Nc3nnc(SCc4nnc(C)o4)s3)n2N)cc1 1084100132 DTRPGKMOFNUHKB-UHFFFAOYSA-N 517.626 2.312 30 10 KEEE CC(=O)N[C@@H]1[C@H](O/N=C2\C(=O)N(CCCOc3ccc(C)cc3)c3ccccc32)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 1615581242 YMXXLFZBXQQWPC-IYTRNRIXSA-N 639.658 2.188 30 10 KEEE 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@]1(C)O 504290475 KYTWXIARANQMCA-AFHLUDJWSA-N 748.952 2.047 30 10 KEEE CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]2O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@@]21C 575232314 LPLVUJXQOOQHMX-OOINPVNRSA-N 822.942 2.246 30 10 KEEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCNC=O)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1OC 1863855263 MIPPXEZLWDHUHN-MHZLTWQESA-N 583.638 2.138 30 10 KEEE N#C[C@H](c1cccs1)N1CCC(C(=O)N[C@H](CO)C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)CC1 1866866499 ILHLGSXQYSBQBH-WOJBJXKFSA-N 574.710 2.398 30 10 KEEE CCC[C@H](NC(=O)c1ccc(N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1cccc(C#N)c1 1866908310 GYROESQPKWWEQC-RPBOFIJWSA-N 523.659 2.405 30 10 KEEE Cc1ccc([C@H](C#N)NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc3c(c2)C(=O)N(CC(=O)O)C3=O)cc1 1867654605 YHJCMKJHTKABCV-ZEQRLZLVSA-N 524.533 2.398 30 10 KEEE CN(C[C@@H]1CN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CCO1)C(=O)OC(C)(C)C 2282333353 NJYPDGBPCLAPJO-OAHLLOKOSA-N 502.464 2.304 30 10 KEEE CO[C@@H]1CN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)sc2C)C[C@H]1NC(=O)OC(C)(C)C 2282836579 LWPILPYODPTPPU-HUUCEWRRSA-N 502.464 2.268 30 10 KEEE CC(C)(C)OC(=O)N1CC2(C1)CN(S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1)CCO2 2288469373 QACRTJLCCYLLBJ-UHFFFAOYSA-N 500.448 2.058 30 10 KEEE COc1cc(C=Nn2c(CNC(C)=O)nnc2SCC(=O)NC2CCCCC2)cc(OC)c1OC 2330772744 LUECBUMQYPXORT-UHFFFAOYSA-N 504.613 2.363 30 10 KEEE 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\OCOCOCCOC)[C@@H](C)[C@H](O)[C@@]1(C)O 1085211910 HPSZFRAOTAULNG-PZPCIGFISA-N 867.084 2.184 30 10 KEEE COc1cc([C@@H]2C3=C(C[C@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(O)nc(=O)n3C)ccc1OCC(N)=O 1615247789 CJBYMKFNUXLPOQ-XUZIENLGSA-N 653.044 2.464 30 10 KEEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCO)c(CN3CCC[C@H](C)C3)cc2=O)nc1C 1870322932 DRFHERYZFHWCTR-INIZCTEOSA-N 504.609 2.198 30 10 KEEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)cn1C[C@H](C)O 1870323813 IEVVLNIQTCVGNZ-KRWDZBQOSA-N 514.648 2.460 30 10 KEEE C=C1[C@H](O)[C@@]23CC[C@@H]4C(C(=O)O)(C(=O)O)C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](OC(=O)CCc6ccccc6)[C@H]5NC(=O)CC(C)C)C[C@@]4(C)[C@@H]2CC[C@]1(O)C3 1933300421 KORXNOWCVVACSW-YABYRKKLSA-N 757.874 2.339 30 10 KEEE 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\OCOCCOC)[C@H](C)[C@@H](O)[C@@]1(C)O 2060324125 RXZBMPWDPOLZGW-QZINIPMDSA-N 837.058 2.210 30 10 KEEE CC#CCn1c(=N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)[nH]c2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C 2070206139 JJFHLYARVKNSPF-FQEVSTJZSA-N 572.670 2.453 30 10 KEEE CC1(C)OB(c2ccc(NS(=O)(=O)C[C@@](C)(F)CN3C(=O)c4ccccc4C3=O)nc2)OC1(C)C 2108234904 SIXXPOJIEDGQLG-QHCPKHFHSA-N 503.361 2.147 30 10 KEEE CN(C[C@@H]1CCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2282498576 GQTSNHDXDLXYBJ-HNNXBMFYSA-N 501.480 2.461 30 10 KEEE CC(C)(C)OC(=O)NC[C@H]1C[C@H](CNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CO1 2282882676 PEBXLCOICNKCHK-HUUCEWRRSA-N 502.464 2.255 30 10 KEEE COc1ccc(/C(C)=N/Nc2nc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n[nH]2)cc1OC 20833999 ZOLAGLDQZABAIS-WYMPLXKRSA-N 505.582 2.036 30 10 KEEE CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(=O)[C@]2(NS(=O)(=O)c1nnc(N)s1)C(F)(F)F 78397570 BYPSFTJWDKRUHT-SFHVURJKSA-N 501.512 2.390 30 10 KEEE CN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2Cc2cccnc2)c2ccccc21 101068210 BDFBBSPZROYBTD-LJAQVGFWSA-N 574.615 2.012 30 10 KEEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCN(Cc3nnnn3-c3cccc(F)c3)CC2)[C@@H]1c1ccc(C#N)cc1 1892000687 GYYHAIAVGOZNLY-IZZNHLLZSA-N 548.648 2.411 30 10 KEEE CC(C)(C)OC(=O)N1CC2(COCCN2S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282869010 WBVZUZHTUIETAS-UHFFFAOYSA-N 500.448 2.058 30 10 KEEE Cc1c(C=C2SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(N2CCC(C)CC2)n(C)c(=O)c1C#N 2314457336 FOSDRPNVUAVESD-HNNXBMFYSA-N 506.675 2.190 30 10 KEEE COc1cc(C=CC(=O)Nc2c(C#N)nnn2-c2ccc(N3CCN(C)CC3)cc2)ccc1OC(C)=O 2332190557 VWJAIPCBUANEKH-UHFFFAOYSA-N 501.547 2.477 30 10 KEEE Cc1c(/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(N2CCN(c3ccccc3F)CC2)n(C)c(=O)c1C#N 100992834 FDJHPUWJMVQQJJ-NEIHUHTASA-N 587.724 2.419 30 10 KEEE COc1ccc(O)c(/C=N/Nc2nnc(SCC(=O)Nc3ccc(I)cc3)n2N)c1 103931090 FAFOVEFLVSWPCT-ZVBGSRNCSA-N 539.359 2.488 30 10 KEEE 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\OCOCCOC)[C@H](C)[C@@H](O)[C@@]1(C)O 575231797 RXZBMPWDPOLZGW-VVHZCEPXSA-N 837.058 2.210 30 10 KEEE in-vitro COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)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 1565536215 PUAPOUIPTCFMNT-UOEJMEHHSA-N 657.717 2.099 30 10 KEEE CCc1nnc(SCC(=O)N(CC)CC)n1/N=C/c1ccc(OCCN2CCOCC2)c(OC)c1 1874522524 XXZKLFNCZGRZOK-KOEQRZSOSA-N 504.657 2.403 30 10 KEEE CN1CCN(CC#CCOC2CCN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)CC1 1890979089 UAAXBQURPJMRBQ-MHZLTWQESA-N 544.762 2.396 30 10 KEEE Cc1cccc(S(=O)(=O)NCc2ccc(C(=O)N3CCC(OCC#CCN4CCN(C)CC4)CC3)cc2)c1 1891443015 FPULVXNXBQORIS-UHFFFAOYSA-N 538.714 2.346 30 10 KEEE C/C(=N\Nc1nc(SCCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n[nH]1)c1ccc([N+](=O)[O-])cc1 20837991 GZLGVLMJHCKWIP-FSJBWODESA-N 504.554 2.317 30 10 KEEE C=C1C(=O)[C@]23[C@H](OC(C)=O)[C@]1(O)C[C@@H](OC(C)=O)[C@H]2[C@@]1(C)[C@@H](OC(C)=O)CCC(C)(C)[C@H]1C[C@H]3OC(C)=O 503923030 OICJJPULPAOUPO-BPVXIHGFSA-N 534.602 2.436 30 10 KEEE biogenic CCOc1cc(/C=N\Nc2nc3c(c(O)nc(=O)n3C)n2C[C@H](O)COc2ccccc2Cl)ccc1O 606630091 MTDUCSCDHFJCED-NIIRKXTKSA-N 528.953 2.479 30 10 KEEE CCOC(=O)c1ccc(-c2ccc(C=NNc3nc(N4CCOCC4)nc(N4CCOCC4)n3)o2)cc1 1084240505 ZCWIWWRUNXZANF-UHFFFAOYSA-N 507.551 2.428 30 10 KEEE COc1ccc(Br)cc1C=NNc1nc2c(c(O)nc(=O)n2C)n1C[C@@H](O)COc1ccccc1 2327751566 DCLWCIGUXIODHN-MRXNPFEDSA-N 543.378 2.493 30 10 KEEE Nn1c(N/N=C/c2ccc(O)cc2)nnc1SCC(=O)Nc1ccc(I)cc1 20528358 JKOBVQJVBOHXCS-AWQFTUOYSA-N 509.333 2.479 30 10 KEEE COC(=O)Cc1ccc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N3CCN(C)CC3)C2=O)cc1 526696818 PAEDRCFWKRRNFN-UHFFFAOYSA-N 505.600 2.410 30 10 KEEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1OC 1863855131 KGYLFSNFVXLPEO-LJAQVGFWSA-N 611.692 2.334 30 10 KEEE COc1cc(C(=O)N[C@H](CO)C(=O)N[C@H](C#N)c2ccc(C)cc2)c(Br)c(OC)c1OC 1867463705 GLJSUVWUTSYOOD-HZPDHXFCSA-N 506.353 2.255 30 10 KEEE CC1=C[C@@H]2O[C@H]3C[C@H](OC(=O)/C=C\C=C\C(=O)OCCC4=CC(=O)OC4)[C@@](C)([C@]2(CO)CC1)[C@]31CO1 2080410533 XOXGHVBPGVBUAR-ZKWOSELYSA-N 500.544 2.092 30 10 KEEE COc1cc(C(=O)NCC(=O)Nc2c(C#N)nnn2-c2ccc(N3CCCC3)cc2)cc(OC)c1OC 1870140366 NUHNCLLBCNJAIO-UHFFFAOYSA-N 505.535 2.133 30 10 KEEE CCOC(=O)c1ccc(N2C[C@H](C(=O)Nc3c(C#N)nnn3-c3cc(OC)cc(OC)c3)CC2=O)cc1 1870151214 PGOMKEZKDRYARA-MRXNPFEDSA-N 504.503 2.324 30 10 KEEE COc1ccc(CCc2nnc(SCC(N)=O)n2/N=C/c2cc(OC)c(O)c(OC)c2)cc1OC 1874218931 MBYOLZQVBCJHEA-BRJLIKDPSA-N 501.565 2.263 30 10 KEEE Cc1cccc(-n2ncc3c(=O)n4c(nc32)S[C@H](CC(=O)N2CCC[C@H](Oc3nccnc3C#N)C2)C4)c1 1892230290 NAMXNEGVBMLWOH-RBUKOAKNSA-N 528.598 2.487 30 10 KEEE C/C(CC(C)C)=N\Nc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)n[nH]1 59892437 SUTKRGMUFPTDNY-LFVJCYFKSA-N 508.674 2.306 30 10 KEEE COc1cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)ccc1O 1862558597 VKTPUKVNAQLIQJ-QHCPKHFHSA-N 523.567 2.451 30 10 KEEE N#C[C@H](c1cccs1)N1CCC(C(=O)N[C@H](CO)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)CC1 1866867741 RBIAXLSHPVMBKJ-FGZHOGPDSA-N 568.681 2.336 30 10 KEEE COc1ccc(CCN2C(=O)c3ccc(C(=O)N[C@H](CO)C(=O)N[C@@H](C#N)c4ccc(C)cc4)cc3C2=O)cc1 1867510169 WOMIXRWGFUTJIN-IZZNHLLZSA-N 540.576 2.314 30 10 KEEE N#C[C@@H](c1cccs1)N1CCC(C(=O)NCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)CC1 1868782478 JEMYYBKVPUUIAM-NRFANRHFSA-N 509.632 2.214 30 10 KEEE COc1cc(OC)cc(-n2nnc(C#N)c2NC(=O)CCCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1 1870155323 HHPCROORKGYRCU-UHFFFAOYSA-N 505.447 2.079 30 10 KEEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccccn2)cn1Cc1ccc(S(N)(=O)=O)cc1 1870501827 SKEBMSABCHHMGB-UHFFFAOYSA-N 523.615 2.131 30 10 KEEE C[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1CNS(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2282833849 LJVPBIXFHLWATJ-GJZGRUSLSA-N 501.480 2.365 30 10 KEEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)[C@H]2COC[C@H]21 2282870756 XHTFMXBBUDWWOM-CVEARBPZSA-N 500.448 2.056 30 10 KEEE CC(C)(C)OC(=O)N[C@H]1C[C@]2(NS(=O)(=O)c3ccc(B4OC(C)(C)C(C)(C)O4)s3)CO[C@H]1C2 2359283258 XBXYVAQQVWVIDZ-DGCWBMGLSA-N 500.448 2.150 30 10 KEEE COc1ccc(C(=O)/C=C2\N=c3ccc(C(=O)N4CCN(c5ccc([N+](=O)[O-])cc5)CC4)cc3=NC2=O)cc1 211038514 AAIWNQUNAWGBOE-UQQQWYQISA-N 525.521 2.112 30 10 KEEE COCCOC(=O)c1ccc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N(C)CCO)C2=O)cc1 526696449 BKVMHDBOTJGYCD-UHFFFAOYSA-N 510.572 2.175 30 10 KEEE 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)N1C[C@H](O)C[C@@H]1C(=O)O 1565537211 RUEIZZQOIROXMJ-BULLGDMXSA-N 559.656 2.188 30 10 KEEE C=CCOC(=O)C1=C(C)N=c2sc(=C3C(=O)N(C)c4ccccc43)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 1772721431 ANMCXUGBFPXMRJ-XMMPIXPASA-N 559.600 2.245 30 10 KEEE N#Cc1cccc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NCc3ccc(C(=O)O)cc3)cc2)c1 1858976919 BSKATXJQRWTGBY-UHFFFAOYSA-N 506.540 2.417 30 10 KEEE COc1cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1OCCN1CCOCC1 1863932082 ISISZPTUFLISGA-MUUNZHRXSA-N 580.682 2.289 30 10 KEEE C=CCn1c(C(=O)NC[C@@H](c2ccccc2)N2CCCC2)cc2c(N3CCN(CCO)CC3)ncnc21 1873595353 ZFPNMWLAXUOCKM-VWLOTQADSA-N 503.651 2.299 30 10 KEEE CO[C@H]1C[C@@H](C)CC2=C(NCCN(C)C)C(=O)C=C(NC(=O)C(C)=C/C=C\[C@@H](OC)[C@H](OC(=N)O)/C(C)=C/[C@H](C)[C@H]1O)C2=O 2065322062 KUFRQPKVAWMTJO-VVGICXJASA-N 616.756 2.327 30 10 KEEE CC1(C)OB(c2csc(S(=O)(=O)N[C@@H]3COCCN(C(=O)OCc4ccccc4)C3)c2)OC1(C)C 2267713016 JXGSHNQLNCOXDU-IBGZPJMESA-N 522.454 2.363 30 10 KEEE CO[C@H]1CN(C(=O)OCc2ccccc2)[C@@](C)(C(=O)N=c2nc(B3OC(C)(C)C(C)(C)O3)[nH]s2)C1 2268646186 SUPDMHFXSXSFPM-WAIKUNEKSA-N 502.402 2.014 30 10 KEEE C=CCSC1=NC(=O)C2=c3ccccc3=N[C@H](c3cc(OC)c(OC(C)=O)cc3Br)N2N1 588226105 IJXXYYHRJLWLSK-FQEVSTJZSA-N 515.389 2.445 30 10 KEEE COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCO)ccc1OCCN1CCOCC1 1862685714 DNOWLOSOVDZRGG-HSZRJFAPSA-N 500.523 2.116 30 10 KEEE C=CCN(CC=C)c1nc(NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)n([C@H]2CCS(=O)(=O)C2)n1 1870004879 OSIVAUNHVKFPJS-SFHVURJKSA-N 508.645 2.402 30 10 KEEE CCCN(CCC)C(=O)CSc1nnc(CNC(C)=O)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874434718 UKNJVDXMDCJQKN-WYMPLXKRSA-N 519.584 2.217 30 10 KEEE CC(C)([C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)S(=O)(=O)CC(=O)NCCC#N 1882495791 VMGVYJQCEFGOBB-JOCHJYFZSA-N 513.572 2.202 30 10 KEEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)C[C@@H]3CSc4nc5c(c(=O)n43)CCCC5)CC2)CC1 1890393239 CFJMNOBDMDMDJH-JOCHJYFZSA-N 527.735 2.196 30 10 KEEE CC(C)(C)OC(=O)N1CC([S@](C)(=O)=NS(=O)(=O)c2cccc(B3OC(C)(C)C(C)(C)O3)c2)C1 2282334989 JEFHDUYOUOHBQO-YTTGMZPUSA-N 500.448 2.392 30 10 KEEE COc1ccc(C(C)=NNc2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@H](O)COc2cccc(C)c2)cc1 2327754139 HUZQTIBGDJKZRJ-IBGZPJMESA-N 506.563 2.027 30 10 KEEE COC(=O)c1ccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)n2N)cc1 104457806 NUYZHXRNBCMCKY-HDFIIFABSA-N 586.700 2.376 30 10 KEEE Cc1nn(CCO)c(C)c1/C=N/Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)NC3CCCCC3)cc2)[nH]1 253566790 JJZMBMORNGDMIX-AFUMVMLFSA-N 575.721 2.398 30 10 KEEE CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1O[C@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@H]1O)Oc1ccccc1 1903860457 RWWYLEGWBNMMLJ-JHKFZFNQSA-N 602.585 2.312 30 10 KEEE Cn1cc(B2OC(C)(C)C(C)(C)O2)c(S(=O)(=O)NCCN(OCc2ccccc2)C(=O)OC(C)(C)C)n1 2247950105 CDAADZJRPBMYRL-UHFFFAOYSA-N 536.460 2.367 30 10 KEEE CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@@]21C 575232316 LPLVUJXQOOQHMX-XMBIZDHESA-N 822.942 2.246 30 10 KEEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccc(O)c(O)c2)cc1 1863962275 ACLKAYAZBXLEAK-QFIPXVFZSA-N 539.522 2.474 30 10 KEEE C=CCOc1ccccc1OCC(=O)Nc1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nn1C 1870080109 JKGSCIJZMHKYGX-UHFFFAOYSA-N 506.563 2.448 30 10 KEEE COC[C@@H]1OC(=O)/C(=C\N(C)CCCN(C)C)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@H](O)CC[C@@H]34)[C@]21C 2037782036 YDFKITVDFUHUQY-PKXWKSCTSA-N 546.661 2.136 30 10 KEEE CC(C)(C)OC(=O)N[C@@H]1C[C@H](O)CN(S(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2282311646 KXXGCXCWXKCJQQ-OLZOCXBDSA-N 522.882 2.349 30 10 KEEE CC(C)(C)OC(=O)NC1(CNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CCOCC1 2282332446 BALAWILBVWEADQ-UHFFFAOYSA-N 502.464 2.400 30 10 KEEE CC(C)(C)OC(=O)NCC1(NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CCOCC1 2282849697 FTFQIUJJTUIVKO-UHFFFAOYSA-N 502.464 2.400 30 10 KEEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCC)c(CN3CCC(O)CC3)cc2=O)nc1C 1870323619 ZUQGSXSIFKKOQQ-UHFFFAOYSA-N 504.609 2.340 30 10 KEEE COc1ccc([C@@H]2[C@@H](C(=O)N3CCC(OCC#CCN4CCN(C(C)C)CC4)CC3)OCC(=O)N2C(C)C)cc1 1890591262 MWEFKELAAIBQHJ-IHLOFXLRSA-N 554.732 2.409 30 10 KEEE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)n[nH]2)C1 2259430381 DFPLNXCJMBCPKZ-UHFFFAOYSA-N 535.451 2.295 30 10 KEEE Cc1cc(S(=O)(=O)NC[C@H]2COCCN2C(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282833778 KCBQYVPQWUPXKS-HNNXBMFYSA-N 502.464 2.270 30 10 KEEE CC(C)(C)OC(=O)N[C@@H](CCC(N)=O)C(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1 2369897641 OSZKECGINSVLJC-ZDUSSCGKSA-N 501.842 2.476 30 10 KEEE Cc1cc(C)nc(N/C(=N/C(=S)NCCCN2CCOCC2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1 104082852 YCPBSXGUKMHTCG-UHFFFAOYSA-N 554.721 2.005 30 10 KEEE CSCC[C@H](NC(=O)c1ccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1)C(=O)Nc1ccc(C#N)cc1 1866655281 KULLJCCQBPQQHN-SFTDATJTSA-N 535.669 2.009 30 10 KEEE CC1(C)OB(c2cc(Cl)c(S(=O)(=O)N3CC(NC(=O)C(F)(F)F)C3)c(Cl)c2)OC1(C)C 2267464232 NASLRGDYYPKOCQ-UHFFFAOYSA-N 503.135 2.344 30 10 KEEE CC1(C)OB(c2csc(S(=O)(=O)N[C@@H]3CCOC[C@@H]3NC(=O)OCc3ccccc3)c2)OC1(C)C 2267714392 XNKUCDSHSUUQEO-MOPGFXCFSA-N 522.454 2.410 30 10 KEEE Cc1nnc(CN2CCCN(C(=O)CSc3nnc(N/N=C/c4c(C)nn(-c5ccccc5)c4N(C)C)[nH]3)CC2)o1 253566426 IXPOTJFKHHLXQN-JFLMPSFJSA-N 578.707 2.329 30 10 KEEE O=C(O)C#CCNC(=O)c1cc(I)cc(I)c1I 717646868 JWMKIMROOIQEPR-UHFFFAOYSA-N 580.885 2.318 30 10 KEEE Cc1nn(C)cc1C=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)NCCC(C)C)cc2)n[nH]1 1084388609 VUIGKUPXTRUFLQ-UHFFFAOYSA-N 519.657 2.348 30 10 KEEE CCN(CC)c1ccc(C=NNc2nc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n[nH]2)cc1 1084394803 CDNODUIYDVCBJN-UHFFFAOYSA-N 502.626 2.475 30 10 KEEE COc1cc([C@@H]2C3=C(C[C@@H](C)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(O)nc(=O)n3C)ccc1OCC(N)=O 1615247788 CJBYMKFNUXLPOQ-NVBAHLMASA-N 653.044 2.464 30 10 KEEE C=CCN(CC=C)C(=O)NS(=O)(=O)c1ccc(CCNC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)cc1 1858984564 XLBGYGAIVBUSLX-SFHVURJKSA-N 524.599 2.102 30 10 KEEE CC1(C)C=C2[C@H]3CC[C@@H]4[C@@]5(C=O)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](O)C1 2080448476 MLRXUADJPMXOQN-BSMOQQEESA-N 808.959 2.152 30 10 KEEE COc1cc(NC(=O)CSc2nnc(N/N=C/c3cc(OC)c(OC)c(OC)c3)n2N)cc(OC)c1 20827255 BBSPXRMYQATZHP-BHGWPJFGSA-N 517.568 2.212 30 10 KEEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)[nH]2)cc(OC)c1OC 104455753 VSWDRLAKTFVYMT-AFUMVMLFSA-N 591.672 2.028 30 10 KEEE CO[C@@H]1[C@@H](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 575231202 ACTOXUHEUCPTEW-XFXUJUKXSA-N 843.065 2.325 30 10 KEEE Cc1cc(S(=O)(=O)N[C@@H]2COCC[C@@H]2NC(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282827836 DXIXMSVBIHJWAO-LSDHHAIUSA-N 502.464 2.316 30 10 KEEE COc1cc(C=Nn2c(SCC(N)=O)nnc2[C@H]2CC(=O)N(C(C)(C)C)C2)cc(Br)c1O 2327842809 RQMFUAAZOOXRMN-LBPRGKRZSA-N 525.429 2.329 30 10 KEEE CC(=O)O[C@H]1CO[C@H](SC2=C(S[C@H]3OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)C(=O)c3ccccc3C2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 1565537043 JOJYOGRKKXMLGS-DLHGVZKFSA-N 738.742 2.046 30 10 KEEE N#Cc1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)cc2)cc1 1866643197 DDJRXPHGTFDCJW-JWQCQUIFSA-N 551.646 2.499 30 10 KEEE CSCC[C@@H](NC(=O)c1ccc(N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1ccc(C#N)cc1 1866910408 XMNSKOXCKKVPPP-JWQCQUIFSA-N 555.726 2.358 30 10 KEEE C=CCn1cc(OCC(=O)NCCN(CC)CC)c(=O)cc1CN1CCN(c2ccc(OC)cc2)CC1 1870535493 XJUGDQKRRDJQQR-UHFFFAOYSA-N 511.667 2.202 30 10 KEEE CC1(C)OB(c2cc(NS(=O)(=O)C[C@](C)(F)CN3C(=O)c4ccccc4C3=O)ccn2)OC1(C)C 2108226940 BTKGVWWVZIKMKI-HSZRJFAPSA-N 503.361 2.147 30 10 KEEE CC(C)(C)OC(=O)NCC[S@](C)(=O)=NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1 2282840775 PLSVFHGMPUYNRV-YTTGMZPUSA-N 506.427 2.436 30 10 KEEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCNC(C)=O)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC 1862578609 LRLWPFDKRTWTKE-QFIPXVFZSA-N 514.531 2.444 30 10 KEEE N#Cc1ccc(NC(=O)[C@@H](CO)NC(=O)c2cc(-c3ccc(Cl)cc3)n([C@@H]3CCS(=O)(=O)C3)n2)cc1 1866635877 QFJBPHGKIPKGJW-TZIWHRDSSA-N 527.990 2.164 30 10 KEEE N#Cc1nnn(Cc2cc(Cl)cc3c2OCOC3)c1NC(=O)c1ccc(N2C[C@@H](C(=O)O)CC2=O)cc1 1870109596 ZLGZQHHBAFYACN-HNNXBMFYSA-N 522.905 2.408 30 10 KEEE C=CCn1cc(OCC(=O)Nc2ccc(C(C)=O)cc2)c(=O)cc1CN1CCN(c2ncccn2)CC1 1870400310 CJCLKNJBDMCYSK-UHFFFAOYSA-N 502.575 2.367 30 10 KEEE CCN(CC)C(=O)CSc1nnc(CNC(C)=O)n1/N=C/c1cc(Br)cc(OC)c1O 1874431187 MPHYXTHMLAYSOI-LSFURLLWSA-N 513.418 2.234 30 10 KEEE CC(=O)NCc1nnc(SCC(=O)NCc2ccco2)n1/N=C/c1cc(Br)ccc1O 1874433334 KRDVHJAAFMQEMW-LIMNOBDPSA-N 507.370 2.266 30 10 KEEE CC(C)(C)OC(=O)NC[C@H]1C[C@H](O)CN1S(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2282831177 GFCULCCBAHJLPS-OLZOCXBDSA-N 522.882 2.349 30 10 KEEE Cc1cc(S(=O)(=O)N[C@H]2CCN(C(=O)OC(C)(C)C)C[C@@H]2O)sc1B1OC(C)(C)C(C)(C)O1 2282834024 ODUHSZAMLUZITH-GJZGRUSLSA-N 502.464 2.004 30 10 KEEE CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@@H](C)[C@H]1O 253530291 XQCGNURMLWFQJR-FHUITGKVSA-N 548.673 2.433 30 10 KEEE C=CCCCCCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCCCC=C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O 255975137 GUIXTMWWAGIILB-FRPRKMAFSA-N 813.054 2.024 30 10 KEEE CC(C)n1cc(C=NNc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)NC(C)(C)C)cc3)n2N)cn1 1084115069 BTHHYMIDVIIVED-UHFFFAOYSA-N 534.672 2.023 30 10 KEEE N#Cc1nc(-c2cccs2)oc1N1CCC(C(=O)N2CCN(c3cc(N4CCOCC4)ncn3)CC2)CC1 1891609181 PLRFIYYCVWBTOJ-UHFFFAOYSA-N 534.646 2.467 30 10 KEEE CN1CCN(CC#CCOC2CCN(C(=O)c3cc(Br)cnc3Br)CC2)CC1 1891689309 GKRZAUSGRFNFFV-UHFFFAOYSA-N 514.262 2.479 30 10 KEEE C[C@]12C=CC(=O)C=C1CC[C@H]1[C@H]2[C@@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCCCCC(=O)O 504557915 WLDUSSQBJHWPJZ-PBFSUUPZSA-N 559.656 2.260 30 10 KEEE CO[C@@H]1[C@@H](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 575231198 ACTOXUHEUCPTEW-UHTIJJBRSA-N 843.065 2.325 30 10 KEEE COc1ccc(O)c(C=NNc2nnc(SCC(=O)Nc3ccc(I)cc3)n2N)c1 1084284201 FAFOVEFLVSWPCT-UHFFFAOYSA-N 539.359 2.488 30 10 KEEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(CCO)CC2)=C(N)Oc2c1c(C(F)(F)F)nn2CC 1865225725 JJKLXZZSDMUNAC-GOSISDBHSA-N 521.540 2.318 30 10 KEEE CC(=O)Oc1ccc(C[C@@H](NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)C(=O)Nc2ccc(C#N)cc2)cc1 1866592535 YFAKWGSNHDSSQG-MUUNZHRXSA-N 589.674 2.399 30 10 KEEE CCCOC(=O)CSc1nnc(CNC(C)=O)n1/N=C/c1cc(Br)c(O)c(OC)c1 1874435491 JSZAUVQUKZHQAG-ODCIPOBUSA-N 500.375 2.318 30 10 KEEE Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCC(OCC#CCN4CCN(C(C)C)CC4)CC3)C2)cc1 1890976900 SCHBMRLIRSTXIR-AREMUKBSSA-N 544.762 2.433 30 10 KEEE Cc1ccc(N=c2ccc(=NCCNC(=O)[C@H]3SCC(=O)N(C(C)C)[C@@H]3c3ccc(C#N)cc3)[nH][nH]2)nc1 1891084699 ITQKFUMIGSHMHP-FTJBHMTQSA-N 530.658 2.261 30 10 KEEE CC(=O)OC[C@H]1O[C@H](Oc2ccc(C(=NO)c3ccccc3)c(O)c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 2297534047 LGGWIFCVDQIBES-MXNPBTMYSA-N 559.524 2.081 30 10 KEEE C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C=NCCN3CCOCC3)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 2297638667 BKFYIZLRTHFTNH-JCTLHSJESA-N 516.679 2.102 30 10 KEEE CCOc1cc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccc(C)cc2)cc(Br)c1O 107170357 NLOBBMCQPUDFAN-SJVIFIHQSA-N 587.431 2.484 30 10 KEEE C/C(=N\Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)[nH]1)c1ccccc1O 253577428 XBICSTSYOANVJR-MFKUBSTISA-N 531.620 2.098 30 10 KEEE C=CCn1c(=NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2cc(S(N)(=O)=O)ccc21 254739707 WMEAMEHAUYMKNS-UHFFFAOYSA-N 506.631 2.062 30 10 KEEE Cc1cc(O)c2c(c1)C(=O)[C@]13C(=C(O)[C@H]4[C@@H](O)[C@H]1[C@H]1[C@@H](O)[C@H]3C(O)=C3C(=O)c5c(O)cc(C)cc5C(=O)[C@@]341)C2=O 1078028556 OYNIPTDPTUSUAY-GQFPDZHUSA-N 542.496 2.011 30 10 KEEE CCCC[C@@H](NC(=O)c1ccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1)C(=O)Nc1ccc(C#N)cc1 1866656192 SEZWLEPYHORNBS-FCHUYYIVSA-N 517.629 2.446 30 10 KEEE COc1cc(OC)cc(-n2nnc(C#N)c2NC(=O)CCCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c1 1870155277 FKLCHAPPEIPTNG-UHFFFAOYSA-N 505.447 2.079 30 10 KEEE CCN1CCN(CC#CCOC2CCN(C(=O)[C@H]3CC(=O)N(c4cccc(Br)c4)C3)CC2)CC1 1890439127 XRJZTVRCGAOFTD-NRFANRHFSA-N 531.495 2.451 30 10 KEEE CN1CCN(CC#CCOC2CCN(S(=O)(=O)c3cc(Br)c(F)cc3F)CC2)CC1 1891620052 SIDXCUSWUPSYLJ-UHFFFAOYSA-N 506.413 2.148 30 10 KEEE Cc1cc(S(=O)(=O)NC[C@@]2(O)CCN(C(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282836471 KMWLSOVHNKGSAT-NRFANRHFSA-N 502.464 2.006 30 10 KEEE CCOC(=O)[C@H]1CCCN(c2c(C=C3SC(=S)N([C@H]4CCS(=O)(=O)C4)C3=O)c(C)c(C#N)c(=O)n2CC)C1 2314461397 KCUKFAPYNUZSAJ-IRXDYDNUSA-N 578.738 2.216 30 10 KEEE COC(=O)c1ccc(CSc2nnc(CNC(C)=O)n2N=Cc2cc(OC)c(OC)cc2OC)o1 2330761789 SHMPWYDMZDWIIX-UHFFFAOYSA-N 503.537 2.494 30 10 KEEE COc1cc([C@H]2c3c(nc(NCc4ccc5c(c4)OCCO5)[nH]c3=O)NC(=O)[C@@H]2C#N)cc(OC)c1OC 72472443 HGCFXDICCKQDCK-FOIQADDNSA-N 519.514 2.403 30 10 KEEE Nn1c(N/N=C/c2cccc(O)c2)nnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 104458198 WQIPROCISAMGCM-MFKUBSTISA-N 544.663 2.439 30 10 KEEE 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]1O 257374424 ACTOXUHEUCPTEW-GYFXFDMRSA-N 843.065 2.325 30 10 KEEE 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@@]1(C)O 1085211919 KYTWXIARANQMCA-WUTAXLKMSA-N 748.952 2.047 30 10 KEEE C=CCn1cc(OCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)c(=O)cc1CN1CCC(O)CC1 1870323859 KFLRHSWKFYNWNJ-UHFFFAOYSA-N 500.621 2.048 30 10 KEEE CCOc1ccc(-c2ccc(=O)n([C@H](C)C(=O)N3CCC(OCC#CCN4CCN(C)CC4)CC3)n2)cc1 1890639614 MIVIOKHPPHHYNH-HSZRJFAPSA-N 521.662 2.128 30 10 KEEE CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(=O)ON1C(=O)CCC1=O 72399484 FIYZGAUPFFOJCA-LFYAFONDSA-N 682.841 2.176 30 10 KEEE in-vitro CC(=O)O[C@@H](C[C@@H]1[C@H](C)OC(=O)[C@@H]1C)[C@@](C)(O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@@]4(C)[C@H]3CC[C@@]12C 1565536571 GFPSWBAAJFSDOH-VFLFFDTASA-N 562.700 2.461 30 10 KEEE CC(=O)Oc1ccc(C[C@@H](NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)C(=O)N2CCN(C(C)=O)CC2)cc1 1868796948 ZDIOWQPECCYDQC-CLJLJLNGSA-N 565.696 2.368 30 10 KEEE CC(C)(C)OC(=O)N[C@H]1CC[S@@](=O)(=NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1 2282353402 HKHVVZHANOAKAT-KNTRGWTASA-N 500.448 2.440 30 10 KEEE CC(C)(C)OC(=O)N1CC[C@H](OCCNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282866836 PPTHTLVUXQSDMP-HNNXBMFYSA-N 502.464 2.352 30 10 KEEE C[C@@H](O)CN(CCNS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1)C(=O)OC(C)(C)C 2282887463 DZQXRPBNPYUSOV-OAHLLOKOSA-N 504.480 2.085 30 10 KEEE Cc1c(/C=C2/SC(=S)N(CCCCCC(=O)O)C2=O)c(N2CCN(C)CC2)n(C)c(=O)c1C#N 33811981 KFGJRNIFDWTJQT-QGOAFFKASA-N 503.650 2.163 30 10 KEEE C=CCN1CC(=O)C(c2nc3ccccc3s2)=C1NC(=O)c1ccc2c(c1)C(=O)N(CC(=O)O)C2=O 1873675727 LUTJQPWUPCDSRR-UHFFFAOYSA-N 502.508 2.146 30 10 KEEE COc1cc(/C=N/n2c(CNC(C)=O)nnc2SCC(=O)N[C@@H](C)c2ccccc2)cc(OC)c1O 1874436122 NGTHUSRTJYPZNQ-PZIWGWIQSA-N 512.592 2.489 30 10 KEEE CC[C@H]1OC(=O)C[C@@H](OC(C)=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC 2037723432 SXJMWODQOMKONK-YYJPYQCQSA-N 958.149 2.404 30 10 KEEE CN([C@@H]1CC[C@@H]1NC(=O)OCc1ccccc1)S(=O)(=O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1 2267705016 UQPJBPMBIZGDOD-LEWJYISDSA-N 501.414 2.459 30 10 KEEE COCCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1cccc(OC)c1 2297744385 FNAXQOSRAAYRGK-QHCPKHFHSA-N 530.599 2.174 30 10 KEEE CCCn1c(N2C[C@H](C)O[C@@H](C)C2)c(C=C2SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314458993 CZCADNOIYGRQAQ-ZOBUZTSGSA-N 550.728 2.440 30 10 KEEE N#C/C(C(=O)NCCN1CCOCC1)=c1\s/c(=C/c2ccc(OC(F)F)cc2)c(=O)n1-c1ccc(Cl)cc1 102963616 WBMGYBHOVQWDME-WQVDJDJCSA-N 561.010 2.105 30 10 KEEE C=CCN1C(=O)C(=NNC(=S)Nc2ccc(CC)cc2)c2cc(S(=O)(=O)N3CCOCC3)ccc21 254791345 ICBHQZQHDTWAJX-UHFFFAOYSA-N 513.645 2.493 30 10 KEEE COc1ccc(NC(=O)CSc2nnc(NN=Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2N)c(C)c1 1084047100 FKFGXEBOZYLEPC-UHFFFAOYSA-N 501.485 2.302 30 10 KEEE CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=N)/C1=C1\C(=O)C(c2c(C)[nH]n(-c3ccc(S(=O)(=O)O)cc3)c2=N)=C1O 1088418666 UVMWLQMXJBGEBO-SKCBYAOWSA-N 584.592 2.108 30 10 KEEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCNC=O)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC 1862578672 MRAUTDUEANSMCQ-JOCHJYFZSA-N 514.531 2.444 30 10 KEEE C[C@H]1CN(Cc2cc(=O)c(OCC(=O)Nc3sc4c(c3C#N)CCC4)cn2CCCO)C[C@@H](C)O1 1870324787 ZNUHDRRZCIBHJC-CALCHBBNSA-N 500.621 2.279 30 10 KEEE C=CCN1CC(=O)C(c2nc3ccccc3s2)=C1NC(=O)CN1C(=O)c2ccc(C(=O)O)cc2C1=O 1873675846 SAMWBGQVSHIZPF-UHFFFAOYSA-N 502.508 2.146 30 10 KEEE CC(C)(C)OC(=O)N[C@]1(CO)CCCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282852863 VHIIDYHAURTHNS-OAQYLSRUSA-N 502.464 2.088 30 10 KEEE COc1cc(C=NNc2nc3c(c(=O)n(C)c(=O)n3C)n2CC=C(C)Cl)cc(Br)c1O 2327751682 QOAABAZIAANDEO-UHFFFAOYSA-N 511.764 2.499 30 10 KEEE CO[C@H](CNC(=O)OC(C)(C)C)CNS(=O)(=O)c1c(C)sc(C)c1B1OC(C)(C)C(C)(C)O1 2365478201 UMTOAJQTSXYQQJ-OAHLLOKOSA-N 504.480 2.482 30 10 KEEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccccc3NC(C)=O)n2N)cc(OC)c1OC 20920188 FYYUYWPNWUAJPY-BHGWPJFGSA-N 514.568 2.153 30 10 KEEE CCOc1ccccc1NC(=O)CSc1nnc(N/N=C/c2cc(OC)c(O)c([N+](=O)[O-])c2)n1N 21326874 JAGTZEXXPRVONI-LSHDLFTRSA-N 502.513 2.190 30 10 KEEE CC1=C2C(=O)[C@@H]3[C@H](CC=C4C[C@H](O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]43C)[C@H]2CC[C@@]12O[C@H]1C[C@H](C)CN[C@@H]1[C@@H]2C 1565536016 HYDDDNUKNMMWBD-HDWRVEQTSA-N 587.754 2.005 30 10 KEEE CC(=O)N1CCN(C(=O)[C@@H](Cc2ccccc2)NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)CC1 1868796725 WZJXXXQBWGMLKM-RPWUZVMVSA-N 507.660 2.443 30 10 KEEE COC[C@H]1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282852080 KWQREPPBHQTXBS-MRXNPFEDSA-N 502.464 2.304 30 10 KEEE COC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cc(OC)c(OC)c(OC)c2)c1C 2297060418 WDUDWKVBKQFLKE-QHCPKHFHSA-N 557.600 2.198 30 10 KEEE Cc1ccc(S(=O)(=O)/N=C(\CN2CCOCC2)N2CCN(S(=O)(=O)c3ccccc3)[C@H]2C(C)C)cc1 100834880 AZKHRUKPQQWYGX-IUKMQXEJSA-N 534.704 2.403 30 10 KEEE C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21 101068096 XLXVRYUQHAEGNO-GDJIYFAZSA-N 551.621 2.381 30 10 KEEE C=CCO[C@H]1[C@@H]2OC(C)(C)O[C@@H]2O[C@H]1[C@H](O)Cn1c(=O)n(C[C@H](O)[C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2OCC=C)c2cc(Cl)ccc21 252602471 FIYOIALWOJMLKG-DQYFEPJKSA-N 653.125 2.073 30 10 KEEE CC1(C)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C 253618023 LPLVUJXQOOQHMX-BAOCXQQASA-N 822.942 2.246 30 10 KEEE CCC(=O)Nc1ccc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N3CCN(CCO)CC3)C2=O)cc1 526696879 QFLUQNXSNUVEFY-UHFFFAOYSA-N 534.642 2.406 30 10 KEEE CO[C@@H]1C[C@@H](C)CC2=C(NCCN(C)C)C(=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 1529357983 KUFRQPKVAWMTJO-JCISISFNSA-N 616.756 2.327 30 10 KEEE CC1=C2C(=O)[C@@H]3[C@H](CC=C4C[C@H](O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]43C)[C@H]2CC[C@@]12O[C@H]1C[C@@H](C)CN[C@@H]1[C@@H]2C 1565535636 HYDDDNUKNMMWBD-FHYKZUEVSA-N 587.754 2.005 30 10 KEEE CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N2CCC(OCC#CCN3CCN(C)CC3)CC2)cc1 1891612629 UTLNOFKOTFEGCR-UHFFFAOYSA-N 518.724 2.369 30 10 KEEE Nn1c(NN=Cc2cc(Br)ccc2O)nnc1SCC(=O)Nc1ccc2c(c1)OCCO2 1084425046 ZBHJAEXBRWEYIA-UHFFFAOYSA-N 520.369 2.408 30 10 KEEE COc1cc(OC)cc(-n2nnc(C#N)c2NC(=O)[C@H]2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2)c1 1870148952 FKXKVAYKZRURLJ-KRWDZBQOSA-N 520.546 2.203 30 10 KEEE CN(C(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cccc(Cl)c1)C1CN(c2nccnc2C#N)C1 1891918265 MUSCNMQPTSSXKQ-OAQYLSRUSA-N 511.007 2.238 30 10 KEEE CC(C)(C)OC(=O)NCCO[C@@H]1CCN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282870499 SRXPGMFJIRKZGA-OAHLLOKOSA-N 502.464 2.352 30 10 KEEE CCCCCCCCCC[C@H](C)[C@@H]1OC(=O)[C@H](CO)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]1C 248196146 PVAWVKQDYYTSIE-AUHDUZGSSA-N 541.730 2.198 30 10 KEEE biogenic CO[C@H]1C[C@@H](O[C@H]2CC[C@]3(C=O)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)O[C@H](C)[C@H]1O 257626159 XQCGNURMLWFQJR-LPPPWXCQSA-N 548.673 2.433 30 10 KEEE C[C@@]12C=CC(=O)C=C1CC[C@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NC[C@@H]1CCCO1 1076211965 VZAWVTSMJHPGPY-CEHGTTPCSA-N 543.657 2.184 30 10 KEEE CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(NN=Cc3cnn(CCOC)c3)n2)c(C#N)c1C 1084040801 HMTJRYPBOAFSCZ-UHFFFAOYSA-N 517.597 2.243 30 10 KEEE COc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2C[C@@H](C)O)ccc1OCCN1CCOCC1 1863967503 OMXQMCZWJSFUHC-MZNJEOGPSA-N 541.557 2.274 30 10 KEEE COc1ccc([C@H]2[C@@H](C(=O)N3CCC(OCC#CCN4CCN(C(C)C)CC4)CC3)OCC(=O)N2C(C)C)cc1 1890591263 MWEFKELAAIBQHJ-KYJUHHDHSA-N 554.732 2.409 30 10 KEEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCO[C@@H](C(=O)N3CCC(F)(F)CC3)C2)[C@H]1c1ccc(C#N)cc1 1891477699 FGXJNOZSCQSULR-FCEUIQTBSA-N 520.602 2.437 30 10 KEEE COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CC(NC(=O)OCc2ccccc2)C1 2267721017 DGRNZYOSOWVHQV-UHFFFAOYSA-N 502.398 2.294 30 10 KEEE O=C(COCCOCCOCCOCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21)ON1C(=O)CCC1=O 143961069 SZNXPJUMCPWDTR-UHFFFAOYSA-N 614.648 2.215 30 10 KEEE CC#CCn1c(N2CCC[C@@H](NCCc3nc(Cn4c(=O)c5c(nc(N6CCC[C@@H](N)C6)n5CC#CC)n(C)c4=O)nc4ccccc34)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C 1848440837 RYJQYUJRKHESAR-KKLWWLSJSA-N 957.117 2.173 30 10 KEEE O=CNCCCN1C(=O)C(O)=C(C(=O)c2c(F)cc(F)cc2F)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862466500 UPTDMBHBIZIMCX-FQEVSTJZSA-N 521.404 2.498 30 10 KEEE N#CCNC(=O)CN1C(=O)c2c(I)c(I)c(I)c(I)c2C1=O 1865895644 XXOURDGRYHCERK-UHFFFAOYSA-N 746.806 2.341 30 10 KEEE C=CCn1c(C(=O)N2CCN(c3ncccn3)CC2)cc2c(N3CCN(c4ccccn4)CC3)ncnc21 1873562850 WEENTVGJYAWMPQ-UHFFFAOYSA-N 510.606 2.091 30 10 KEEE CC(C)(C)OC(=O)NCC1(NS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CCOCC1 2282882813 RBXUELMFBSUVKU-UHFFFAOYSA-N 502.464 2.400 30 10 KEEE Nn1c(N/N=C/c2ccccc2O)nnc1SCC(=O)Nc1ccc(I)cc1 20527297 BKHJVHSBDXMYCO-AWQFTUOYSA-N 509.333 2.479 30 10 KEEE C=CCN1CCN(C(=O)[C@@H]2[C@H](c3cc(OC)c(OC)c(OC)c3)c3cc4c(cc3[C@H](O)[C@H]2CO)OCO4)CC1 257192858 RAWZZAJJGZCBRE-JYIOINSGSA-N 540.613 2.175 30 10 KEEE C=C1[C@H](O)[C@@]23CC[C@H]4[C@H](C(=O)O)C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5OC(=O)CC(C)C)C[C@@]4(C)[C@@H]2CC[C@@H]1C3 2069586178 URLHCYXPUZJWEJ-GODKWPNFSA-N 566.688 2.013 30 10 KEEE CO[C@@H]1C[C@@H](CNC(=O)OC(C)(C)C)N(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282343405 PSDJAOCFFKQPTD-LSDHHAIUSA-N 502.464 2.350 30 10 KEEE CC(C)(C)OC(=O)NC[C@@H]1C[C@H](NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CCO1 2282349518 ZRZWNSMPLOHMKP-CABCVRRESA-N 502.464 2.398 30 10 KEEE C=CCO[C@@H]1[C@H]([C@H](O)Cn2c(=O)n(C[C@H](O)[C@@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@@H]3OCC=C)c3cc(Cl)ccc32)O[C@@H]2OC(C)(C)O[C@H]21 252602474 FIYOIALWOJMLKG-SEGRDTNWSA-N 653.125 2.073 30 10 KEEE CC1=CC(=O)OC[C@]23CCC(C(=O)O)=C[C@H]2O[C@@H]2C[C@H](OC(=O)C=CC=C[C@H]([C@@H](C)O)OCC1)[C@@]3(C)[C@]21CO1 2112806962 AUDNYEHCZOOEAQ-XCWVSRFHSA-N 544.597 2.407 30 10 KEEE CC(C)(C)OC(=O)N1CC(O)(CN(Cc2ccccc2)C(=O)c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 2255647180 UWQFWLTVCHELTH-UHFFFAOYSA-N 524.427 2.400 30 10 KEEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@H]1COCCN(C(=O)OC(C)(C)C)C1 2282831922 GRSRVOOEIWADMJ-OAHLLOKOSA-N 502.464 2.270 30 10 KEEE CCCCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCN(CCO)CC2)SC1=S 33389600 ZBDCEZURGPAKKF-HKWRFOASSA-N 503.694 2.461 30 10 KEEE CN1C(=O)[C@]2(C(C(=O)c3cccc(S(=O)(=O)N(C)C)c3)=C(O)C(=O)N2Cc2cccnc2)c2ccccc21 101075522 QJZDRAXTGDFEIY-HHHXNRCGSA-N 532.578 2.241 30 10 KEEE COc1cc(/C=N/Nc2nnc(SCC(=O)NCCc3ccc(OC)c(OC)c3)[nH]2)c([N+](=O)[O-])cc1O 104811908 RMNFJKZPSANPAF-BHGWPJFGSA-N 531.551 2.341 30 10 KEEE COc1cc(C=NNc2nnc(SCC(=O)Nc3cc(OC)c(OC)c(OC)c3)n2N)cc(OC)c1OC 1084328505 IFMYDZYMCGGDBH-UHFFFAOYSA-N 547.594 2.220 30 10 KEEE COc1cc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n[nH]2)cc(OC)c1OC 1084592696 VSWDRLAKTFVYMT-UHFFFAOYSA-N 591.672 2.028 30 10 KEEE CN1CCN(CC#CCOC2CCN(C(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)CC1 1890979088 UAAXBQURPJMRBQ-HHHXNRCGSA-N 544.762 2.396 30 10 KEEE CN1CCN(CC#CCOC2CCN(C(=O)[C@@H](Cc3ccccc3)NS(=O)(=O)c3cccc(Cl)c3)CC2)CC1 1891550914 LCXCJBMVHSJBBY-MUUNZHRXSA-N 573.159 2.488 30 10 KEEE COC(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)N2CC(COc3cccnc3C#N)C2)cc1 1892264027 CFLYYPKQSJKQCT-OAQYLSRUSA-N 513.576 2.212 30 10 KEEE CC1(C)OB(c2cccc(NS(=O)(=O)C[C@](C)(F)CN3C(=O)c4ccccc4C3=O)n2)OC1(C)C 2108227701 JSGPHUKVVHIDIH-HSZRJFAPSA-N 503.361 2.147 30 10 KEEE Cc1cc(S(=O)(=O)N(CCO)CCCNC(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282305018 SEUKDWDIEOCMGF-UHFFFAOYSA-N 504.480 2.254 30 10 KEEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)[C@H]2COC[C@H]21 2282850928 VEUVEDDOMIWPFM-CVEARBPZSA-N 500.448 2.056 30 10 KEEE C[C@H](O)CN(CCNC(=O)OC(C)(C)C)S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2285412736 IWVWTLIXQVIQLP-HNNXBMFYSA-N 504.480 2.085 30 10 KEEE COc1cc(NC(=O)CSc2nnc(N/N=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2N)cc(OC)c1 253566195 IQOZWPCXSZYWSO-ZVBGSRNCSA-N 517.484 2.002 30 10 KEEE COC1=C(C(=O)O)[C@H](C)[C@@]23O[C@]24c2cc(O)c5c(c2N[C@H]3C#CC=CC#C[C@@H]14)C(=O)c1c(O)ccc(O)c1C5=O 936069990 AFMYMMXSQGUCBK-TZMVSTIASA-N 537.480 2.165 30 10 KEEE in-vitro CCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO[C@@H]1O[C@H](CS(=O)(=O)O)[C@H](O)[C@H](O)[C@@H]1O 1534688777 PVPLOFLVMFDWJG-UGZOLVCXSA-N 556.715 2.084 30 10 KEEE biogenic C=CCOc1ccccc1[C@H]1C(C(=O)N2CCCc3ccccc32)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865724934 BMEWCDRDFIFNKB-NRFANRHFSA-N 500.555 2.323 30 10 KEEE N#Cc1cccc(NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)c2ccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)cc2)c1 1866649698 YARHBLZONBJTSQ-LOSJGSFVSA-N 567.645 2.204 30 10 KEEE COc1ccc(N2C[C@@H](c3nnc(SCC(N)=O)n3/N=C/c3ccc(OC)c(OC)c3)CC2=O)cc1 1874198881 AIDYPUFUIPNJAY-NXUGVVLJSA-N 510.576 2.284 30 10 KEEE CC(C)N1C[C@@H](c2nnc(SCC(=O)NCc3ccco3)n2/N=C/c2ccc(O)c([N+](=O)[O-])c2)CC1=O 1874336664 CHQGYDDRSZCQTP-HWYIRHLISA-N 527.563 2.500 30 10 KEEE CN1CCN(CC#CCOC2CCN(C(=O)[C@H](Cc3ccccc3)NC(=O)COc3ccccc3)CC2)CC1 1891394917 LNBCAWPKPVXDEM-LJAQVGFWSA-N 532.685 2.051 30 10 KEEE CCc1nn(C)c(C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)c1B1OC(C)(C)C(C)(C)O1 2267507242 KVNKNTMJLCFKCN-UHFFFAOYSA-N 551.494 2.430 30 10 KEEE N#Cc1ccccc1N1CCN(Cc2cc(=O)[nH]c(N3CCN(C(=O)c4ccccc4F)CC3)n2)CC1 35926549 CRFDXCZPYAJILA-UHFFFAOYSA-N 501.566 2.065 30 10 KEEE COC(=O)c1[nH]c(C)c(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)c1C 103221459 XTFYYQYUMMZCFF-MBDQKHHZSA-N 526.546 2.470 30 10 KEEE Nn1c(N/N=C/c2cccc(O)c2)nnc1SCC(=O)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1 104458217 CLIKPBRONMEGGM-AFUMVMLFSA-N 544.663 2.485 30 10 KEEE COC(=O)[C@@H]1O[C@@H](Oc2ccc([C@@H](C#N)C3(O)CCCCC3)cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 253614121 NYWMHDNYLGDOGH-XZFTYKCGSA-N 547.557 2.061 30 10 KEEE CCOc1cc(C=NNc2nc3c(c(O)nc(=O)n3C)n2C[C@H](O)COc2cccc(CC)c2)ccc1O 606629521 AAMIVFZSKADKIT-SFHVURJKSA-N 522.562 2.388 30 10 KEEE CN1CCN(S(=O)(=O)c2cccc(C(=O)N[C@H](Cc3ccc(O)cc3)C(=O)Nc3cccc(C#N)c3)c2)CC1 1866592289 CHUUKRPMWWZNDQ-AREMUKBSSA-N 547.637 2.180 30 10 KEEE C#CCNC(=O)[C@H](C)S(=O)(=O)C(C)(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 1882493958 GRKNJHZSSJNHAQ-KSFYIVLOSA-N 512.584 2.310 30 10 KEEE CC(C)(C)OC(=O)N1C[C@H]2[C@@H](C1)OCCN2S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282503646 CSBIXNODNHHFLY-JKSUJKDBSA-N 500.448 2.056 30 10 KEEE O=C(C[C@@H](Cc1ccccc1)NC(=O)C[C@@H](Cc1ccc(O)c(I)c1)C(=O)O)NO 111450552 SPYDLFCJSOZVCF-HZPDHXFCSA-N 526.327 2.253 30 10 KEEE COC(=O)[C@]12Oc3ccc(-c4ccc5c(c4O)C(=O)C4=C(O)C[C@H](C)[C@@H](O)[C@]4(C(=O)OC)O5)c(O)c3C(=O)C1=C(O)C[C@H](C)[C@H]2O 575432035 DRYDKQOPVBDZMQ-ZISKPJHASA-N 638.578 2.164 30 10 KEEE CCN1C[C@]2(COC)CC[C@H](OC)[C@]34[C@H]5C[C@@]6(O)[C@@H](OC)C[C@](O[C-](C)O)([C@H]([C@H](OC)[C@@H]23)[C@@H]14)[C@H]5[C@@H]6O[C-](O)C1=C=C=C(OC)C#C1 585661064 MPHYELPIOIVWEP-GNSALRPBSA-N 641.758 2.291 30 10 KEEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nnc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)n1N 1084061239 XDYWRPYXQXIUOZ-UHFFFAOYSA-N 577.631 2.408 30 10 KEEE COC1(CNS(=O)(=O)c2cc(C)c(B3OC(C)(C)C(C)(C)O3)s2)CN(C(=O)OC(C)(C)C)C1 2282303728 ABJVRLGIZDCPOR-UHFFFAOYSA-N 502.464 2.270 30 10 KEEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)Nc3ccc(S(N)(=O)=O)cc3O)C(=O)[C@@]12C 2297628819 KSJKCWYNZWNRMH-DEOSSOPVSA-N 514.512 2.034 30 10 KEEE CN(C)S(=O)(=O)c1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(Br)c2)cc1 2297740592 CIDRLYIACYWTFP-JOCHJYFZSA-N 578.485 2.453 30 10 KEEE Cc1c(C(c2cc(Br)cc(Br)c2O)c2c(C)c(C#N)c(=O)n(CCO)c2O)c(O)n(CCO)c(=O)c1C#N 164315412 HFDHWSAYXAQQBY-UHFFFAOYSA-N 650.280 2.177 30 10 KEEE Cc1cc(O)c2c(c1)C(=O)[C@@]13C(=C(O)[C@H]4[C@@H](O)[C@@H]1[C@@H]1[C@@H](O)[C@@H]3C(O)=C3C(=O)c5c(O)cc(C)cc5C(=O)[C@]314)C2=O 169478003 OYNIPTDPTUSUAY-RWAFSJMRSA-N 542.496 2.011 30 10 KEEE O=C(O)CCNC(=O)c1ccc(/N=N/c2cc(C(=O)NCCC(=O)O)ccc2N/N=C2/C=CC(=O)C(C(=O)O)=C2)cc1 206563593 SYKXZFYYGLXYBL-PLCHKLMKSA-N 576.522 2.429 30 10 KEEE in-vitro Cc1ccc(NC(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)[C@H](C(=O)NC[C@H]3CCCO3)C2)cc1 1088613179 AONGUOKMSILXSR-GGAORHGYSA-N 511.604 2.069 30 10 KEEE N#Cc1cccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)cc2)c1 1866644395 MJLOANVGWNEZHR-RPBOFIJWSA-N 551.646 2.499 30 10 KEEE CSCC[C@H](NC(=O)c1ccc2c(c1)C(=O)N([C@H](C)C(=O)O)C2=O)C(=O)N[C@@H](C#N)c1ccc(C)cc1 1867496580 FLVXPVMSTNCUFJ-NQERJWCQSA-N 522.583 2.297 30 10 KEEE 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\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O 2037769726 RXZBMPWDPOLZGW-PCROVDSFSA-N 837.058 2.210 30 10 KEEE CC(C)(C)OC(=O)N=S1(=O)CC2(CN(S(=O)(=O)c3cscc3B3OC(C)(C)C(C)(C)O3)C2)C1 2282881856 DFCUYASTBLTOQS-UHFFFAOYSA-N 518.488 2.455 30 10 KEEE CC(=O)NCc1nnc(SCC(=O)Nc2ccc(F)cc2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874432174 RGQGCHZPLFLFQP-KIBLKLHPSA-N 529.510 2.346 30 10 KEEE C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C(=O)OC)[C@H](OC(=O)[C@H](C)CC)[C@H](OC(=O)[C@](C)(O)[C@@H](C)OC(C)=O)[C@H]12 1933301225 HHSMOWSETHYQGC-VVOGUGCFSA-N 550.601 2.496 30 10 KEEE CN(CCOCCNC(=O)OC(C)(C)C)S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282495897 SSIZFRBLKODSKV-UHFFFAOYSA-N 504.480 2.350 30 10 KEEE COC(=O)Cn1c(=NC(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2cc(OC)ccc21 1080792220 RFQVYZJSTNWBLM-UHFFFAOYSA-N 541.611 2.444 30 10 KEEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(NCc3noc([C@H]4CCC(=O)N4)n3)C[C@@H]1C)C2=O 1565538937 KAHHMZOYJTZOQM-DRNJLYFOSA-N 502.911 2.288 30 10 KEEE CC[C@@](C)(NC(=O)c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1)C(=O)Nc1ccccc1C#N 1866654866 ISOXQWORWBMLII-AUSIDOKSSA-N 503.602 2.056 30 10 KEEE COc1ccc(CCN2C[C@@H](C(=O)Nc3c(C#N)nnn3-c3ccc4nc[nH]c4c3)CC2=O)cc1OC 1870148736 BELNZSVPGHEQMN-INIZCTEOSA-N 500.519 2.062 30 10 KEEE Cc1nc(SCc2cc(=O)c(OCC(=O)NC[C@H]3CCCO3)cn2C[C@H](C)O)c(C#N)c(C)c1C 1870300895 AHFWKYSEKCUUIE-MGPUTAFESA-N 500.621 2.387 30 10 KEEE CCN(CCO)Cc1cc(=O)c(OCC(=O)Nc2sc3c(c2C#N)CCC3)cn1CCCn1ccnc1 1870325767 OFJKXJSXSHTNPE-UHFFFAOYSA-N 524.647 2.389 30 10 KEEE CCN1CCN(CC#CCOC2CCN(C(=O)c3cn(CC)c4cc5c(cc4c3=O)OCO5)CC2)CC1 1891382040 ABLNFHRRLWHSRO-UHFFFAOYSA-N 508.619 2.012 30 10 KEEE C[C@@H](NC(=O)OC(C)(C)C)[C@@H]1CN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CCO1 2282332821 GVESRUXXQZQMEJ-ZBFHGGJFSA-N 502.464 2.350 30 10 KEEE CC(C)(C)OC(=O)N1C[C@@]2(CNS(=O)(=O)c3cscc3B3OC(C)(C)C(C)(C)O3)C[C@H]1CO2 2282880546 KKLRFXZZKNIQGL-QKKBWIMNSA-N 500.448 2.104 30 10 KEEE CN(C)S(=O)(=O)c1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(Cl)c2)cc1 2297741021 RILWBECIBWNCFC-QFIPXVFZSA-N 534.034 2.344 30 10 KEEE COCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccc(C)cc1 2297744012 VSCJFTBUCCSDFQ-QFIPXVFZSA-N 500.573 2.084 30 10 KEEE CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H]1CCCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 208084997 GRASKTJDKGBBRA-RBUKOAKNSA-N 503.453 2.410 30 10 KEEE O=C1ONN(c2ccccc2)/C1=C/C(=NC(=O)c1ccccc1)C(=O)N1CCN(C(=O)c2ccco2)CC1 585673342 BEIAJKKHMZWDAY-PLIIVDRKSA-N 513.510 2.212 30 10 KEEE O=C(Oc1ccc(C=NNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 1084111484 SGVTUKBGAQRIIV-UHFFFAOYSA-N 579.530 2.026 30 10 KEEE CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3[C@@H](O)C[C@]21C)C(=O)O 1565537120 LNEUAHGGGCFWPJ-WLGLAPRXSA-N 561.672 2.338 30 10 KEEE O=C(O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)cc1 1862608200 IXXQYAVDSQWUNA-HSZRJFAPSA-N 508.527 2.457 30 10 KEEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCNC(C)=O)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)c1 1863871037 GKVGQYLIIYHRLP-SANMLTNESA-N 553.612 2.129 30 10 KEEE N#Cc1ccc(NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)c2ccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)cc2)cc1 1866648955 UIBKWFGBVOPRKP-LOSJGSFVSA-N 567.645 2.204 30 10 KEEE CC[C@@H](NC(=O)c1ccc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1ccccc1C#N 1866909615 SLRPDVRSRHTYAE-XZOQPEGZSA-N 509.632 2.014 30 10 KEEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2nc(C)c(C(=O)OC)s2)cn1CCN(C)C 1870586469 ZUHYDYKECAALPZ-UHFFFAOYSA-N 503.625 2.153 30 10 KEEE CCCCCCCCN1C[C@@H](C(=O)N2CCC(C(=O)NCc3ccc(S(N)(=O)=O)cc3)CC2)CC1=O 1872925881 JJTHHMBJEDTSSF-QFIPXVFZSA-N 520.696 2.398 30 10 KEEE CC1(C)OB(c2ccccc2CNS(=O)(=O)C[C@](C)(F)CN2C(=O)c3ccccc3C2=O)OC1(C)C 2164490565 CGXHNAKHNOITNC-RUZDIDTESA-N 516.400 2.430 30 10 KEEE Cc1nc(S(=O)(=O)N(C)[C@H]2CCN(C(=O)OCc3ccccc3)C2)c(B2OC(C)(C)C(C)(C)O2)n1C 2282845554 VJIXHJUCDLIUES-IBGZPJMESA-N 518.445 2.059 30 10 KEEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C(=CNc3ccc(C(=O)N4CCNC(=O)C4)cc3)C(=O)C[C@H]1C)C2=O 2297628815 HKYPJFSMZJRQSR-SUMNFNSASA-N 567.982 2.417 30 10 KEEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1OC 1862579341 VNWNBAPPNSSKJJ-OAQYLSRUSA-N 500.460 2.344 30 10 KEEE CC(C)(NC(=O)c1ccc(N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1ccc(C#N)cc1 1866902134 FDAKLDGOANPOJD-HSZRJFAPSA-N 509.632 2.014 30 10 KEEE CCC[C@H](NC(=O)c1ccc(N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1ccccc1C#N 1866908986 OBZZWGJXHUIVEQ-NOZRDPDXSA-N 523.659 2.405 30 10 KEEE COCCN(C1CN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282332629 DTILVSUCPKYHFO-UHFFFAOYSA-N 502.464 2.304 30 10 KEEE COC(=O)/C(C)=C/C=C/[C@H](OC)[C@H](OC(N)=O)/C(C)=C/[C@H](C)[C@H](O)[C@H](C[C@H](C)CC1=C(OC)C(=O)C=C(N)C1=O)OC 230080374 HRKSVRIGRTWRMY-OKRFHFQPSA-N 592.686 2.410 30 10 KEEE N=C(N)N(O)CCCCC/C=C/C=C/C(=O)CCC/C=C/C=C/CCCC[C@H](O)C[C@H](O)C[C@H](O)[C@@H](O)C(=O)NCC(=O)O 238781472 JHJDTYDBQYAKEF-JWIHLKGKSA-N 624.776 2.081 30 10 KEEE CC1(C)[C@@H](O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O)CC[C@]2(C)[C@@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 575167397 LPLVUJXQOOQHMX-MMKHILPSSA-N 822.942 2.246 30 10 KEEE CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)C=CC=C[C@@]5([C@H](C)O)OCCC(=CC(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1)[C@H]5O 936069611 MUACSCLQRGEGOE-GZNDXBFASA-N 528.598 2.068 30 10 KEEE in-vitro CC(=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)n[nH]1)c1cccs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c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1)C(=O)Nc1cccc(C#N)c1 1866653892 AYKMSGPMTWZWQU-RTWAWAEBSA-N 535.669 2.009 30 10 KEEE COc1cccc(Cn2nnc(C#N)c2NC(=O)[C@H]2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2)c1 1870109445 UUJICHJMAVASGR-IBGZPJMESA-N 504.547 2.254 30 10 KEEE CC(C)(C)OC(=O)N[C@@H]1CC[S@](=O)(=NS(=O)(=O)c2cccc(B3OC(C)(C)C(C)(C)O3)c2)C1 2282343627 QYQXOUBAIBOXKY-HEJPQYQCSA-N 500.448 2.440 30 10 KEEE CC(C)(C)OC(=O)N1CCC(O)(CNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CC1 2282496214 XFPGFPLIOOWYQH-UHFFFAOYSA-N 502.464 2.088 30 10 KEEE CC1(C)OB(c2cncc(S(=O)(=O)N3CC4(CC(NC(=O)OCc5ccccc5)C4)C3)c2)OC1(C)C 2282857347 GZXFHADIHWTDOR-UHFFFAOYSA-N 513.425 2.460 30 10 KEEE COCCN(C1CN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282865178 QHYFFUUDEWAZCR-UHFFFAOYSA-N 502.464 2.304 30 10 KEEE CC(C)(C)OC(=O)N[C@H]1COC[C@@H]1NS(=O)(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1 2282865967 BDIGPIFFMWLERX-IRXDYDNUSA-N 502.826 2.210 30 10 KEEE Cc1cc(S(=O)(=O)N(CCNC(=O)OC(C)(C)C)C[C@@H](C)O)sc1B1OC(C)(C)C(C)(C)O1 2285414108 VOIIYNJGBATDKO-OAHLLOKOSA-N 504.480 2.252 30 10 KEEE COc1ccc(N2NOC(=O)/C2=C(/O)C2=[S+]c3nc(=C4C=CC(=N)C=C4)cc(-c4cccc(OC)c4)c3=C2N)cc1 585673435 WSRJNUPFBOPDEV-UHFFFAOYSA-O 566.619 2.009 30 10 KEEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](C(=O)O)[C@@H](O)c1ccccc1 1565535716 BAYQCOHYDZEZIK-RVXQPWKWSA-N 625.715 2.416 30 10 KEEE C=C(C)[C@H](O)[C@@H](C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C=O)CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 1775964526 SUQSGKGLBKFVCN-CLZGXPDHSA-N 650.850 2.251 30 10 KEEE CO[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1NS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282501247 UXFXFMAPGFLJIS-HOTGVXAUSA-N 502.464 2.101 30 10 KEEE Cc1cc(S(=O)(=O)N[C@H]2COCC[C@H]2NC(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282827833 DXIXMSVBIHJWAO-CABCVRRESA-N 502.464 2.316 30 10 KEEE CCc1cccc(OC[C@@H](O)Cn2c(NN=Cc3cc(Br)ccc3O)nc3c2c(=O)n(C)c(=O)n3C)c1 2328618024 BFIJBIQPQISCGF-SFHVURJKSA-N 571.432 2.350 30 10 KEEE COC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(CCC#N)CCC#N)cc3)c2C(N)=O)C1 60319365 LKXRCJJWQKIQLC-UHFFFAOYSA-N 544.615 2.042 30 10 KEEE CCOC(=O)N1CCN(c2c(/C=C3/SC(=S)N(C[C@@H]4CCCO4)C3=O)c(C)c(C#N)c(=O)n2C)CC1 103657252 IBFFNDIIZAPXDY-QUYZQLMHSA-N 531.660 2.224 30 10 KEEE C=CCN(CC=C)C(=O)NS(=O)(=O)c1ccc(CNC(=O)CCN2C(=O)c3ccccc3C2=O)cc1 1858657154 HVZVYNRDJMVKIC-UHFFFAOYSA-N 510.572 2.061 30 10 KEEE COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCNC=O)cc(OC)c1OC 1862614408 CHVDZTOTILYRTF-JOCHJYFZSA-N 512.515 2.198 30 10 KEEE CCN(CC)CCn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CN(C)CCO 1870324346 HIWOJDOLVSDUKR-UHFFFAOYSA-N 501.653 2.054 30 10 KEEE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CCN(S(=O)(=O)N2CCC(C#N)CC2)CC1 2236196653 GZNCOOYUZOWRTD-UHFFFAOYSA-N 501.650 2.257 30 10 KEEE CC(C)(C)OC(=O)N[C@@H]1CCOC[C@@H]1NS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282503220 WQSZNXXZISPTON-CVEARBPZSA-N 502.464 2.149 30 10 KEEE COCC[C@H](CNS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1)NC(=O)OC(C)(C)C 2282842280 VUODNNXYKZPAQR-MRXNPFEDSA-N 504.480 2.397 30 10 KEEE O=C(CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21)NCCOCCOCCNC(=O)OC[C@H]1[C@H]2CCC#CCC[C@H]21 169724535 ZYDQEEHFKLOZCS-MYSWHGEBSA-N 550.722 2.027 30 10 KEEE CCCCCCCCCCSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1 205112801 AZNMNAXWYKJFFZ-NVQRDWNXSA-N 519.561 2.370 30 10 KEEE COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H](C)O)[C@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1OC 1862578850 PMQQXBJDEYIAKC-QKVFXAPYSA-N 500.460 2.342 30 10 KEEE CC1(C)OB(c2cscc2S(=O)(=O)N[C@H]2CCOC[C@@H]2NC(=O)OCc2ccccc2)OC1(C)C 2267729874 QTVGFRJBCBKKFX-OALUTQOASA-N 522.454 2.410 30 10 KEEE Cc1cc(S(=O)(=O)N[C@H]2CN(C(=O)OC(C)(C)C)CC[C@H]2O)sc1B1OC(C)(C)C(C)(C)O1 2282414584 VCWWCUXIVNAJTH-LSDHHAIUSA-N 502.464 2.004 30 10 KEEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1CS(=O)(=O)c1ncc(B2OC(C)(C)C(C)(C)O2)cn1 208081644 OIQQNQNRPBKVMN-OALUTQOASA-N 552.503 2.090 30 10 KEEE Cn1cnc(S(=O)(=O)N2CCCN(Cc3ccccc3C#N)CCNC(=O)C[C@H]2c2ccccc2)c1 257191050 PHXFZIWOGVWYST-DEOSSOPVSA-N 506.632 2.436 30 10 KEEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCO[C@@H](C(=O)N3CCC(F)(F)CC3)C2)[C@@H]1c1ccc(C#N)cc1 1891477700 FGXJNOZSCQSULR-HJNYFJLDSA-N 520.602 2.437 30 10 KEEE Cc1csc(CN(C)S(=O)(=O)CCN2C(=O)c3ccccc3C2=O)c1B1OC(C)(C)C(C)(C)O1 2039339541 MGVYSFWMCHCENW-UHFFFAOYSA-N 504.439 2.414 30 10 KEEE Cc1c(B2OC(C)(C)C(C)(C)O2)csc1C(=O)N1CCS(=O)(=O)CCN1C(=O)OC(C)(C)C 2282662225 YOJTYLLVAVYDFY-UHFFFAOYSA-N 500.448 2.378 30 10 KEEE CCCCn1c(N2CCN(C)CC2)c(/C=C2/SC(=S)N(CCC(=O)O)C2=O)c(C)c(C#N)c1=O 33812726 SLQHWWQJUIZBDM-QGOAFFKASA-N 503.650 2.256 30 10 KEEE O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCCCC(=O)Oc1ccc(CC(=O)ON2C(=O)CCC2=O)cc1 72399438 XOQZGRUKPCANAL-IZVMNLJQSA-N 588.683 2.144 30 10 KEEE in-vitro C=CCN1C(=O)C(=c2sc3n(c2=O)[C@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OC)=C(C)N=3)c2ccccc21 254853444 RLFFVAITUYTJJO-XMMPIXPASA-N 559.600 2.245 30 10 KEEE 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)ccc1OCC(N)=O 1614472553 RGROTCOSMRMSES-IBURMAGPSA-N 667.071 2.062 30 10 KEEE COc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3sc4c(c3C#N)CCCC4)CC2)cc1OC 1858635132 FMGXCNIUROFVFG-UHFFFAOYSA-N 504.634 2.461 30 10 KEEE CN(C[C@H](O)CNC(=O)OC(C)(C)C)S(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1 2282830726 ZCYNNHBJVLMTOB-CQSZACIVSA-N 504.842 2.145 30 10 KEEE C[C@H]1CN(S(=O)(=O)c2c(B3OC(C)(C)C(C)(C)O3)cnn2C)C[C@@H](C)N1C(=O)OCc1ccccc1 2282849627 DYMWCRQZSOBXOX-HDICACEKSA-N 518.445 2.139 30 10 KEEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)NC(C)(C)C)cc3)n2N)cc(OC)c1OC 104460005 YNFDCRAWDJQGGD-LGJNPRDNSA-N 592.704 2.271 30 10 KEEE O=C(Nc1nc(O/N=C/c2ccc([N+](=O)[O-])cc2)nc(N2CCOCC2)n1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl 105411365 YSKUCKZMYQOZSU-FSJBWODESA-N 607.949 2.101 30 10 KEEE C=CCN(CC=C)C(=O)NS(=O)(=O)c1ccc(CCNC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1 1858984281 PPNMHLCLOLXOEU-UHFFFAOYSA-N 538.626 2.494 30 10 KEEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3cccc(O)c3)[C@H]2c2ccc(O)c([N+](=O)[O-])c2)cc1 1862597473 UUYYMDLNYHVVGF-OAQYLSRUSA-N 525.495 2.432 30 10 KEEE Cc1ccc([C@H](C#N)NC(=O)[C@@H](CO)NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1 1867751301 VLMKNORHTPTWFP-FCHUYYIVSA-N 519.023 2.295 30 10 KEEE CCN1CCN(CC#CCOC2CCN(C(=O)C[C@H]3CSc4nc5c(cnn5-c5ccccc5)c(=O)n43)CC2)CC1 1891290188 WOFXTQHKXVBCDH-DEOSSOPVSA-N 575.739 2.268 30 10 KEEE COc1ccccc1Oc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCC(OCC#CCN3CCN(C)CC3)CC2)cc1 1891979474 ODIPZPGUYXGPNV-XMMPIXPASA-N 584.739 2.413 30 10 KEEE C[C@@H](NC(=O)OC(C)(C)C)[C@H]1CN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CCO1 2282502299 JFRCXIWJCGNWNT-GDBMZVCRSA-N 502.464 2.350 30 10 KEEE COc1cc(OC)c(OC)cc1C=Nn1c(CNC(C)=O)nnc1SCC(=O)NC1CCCCC1 2330770393 DUJKCRNTSVYQTP-UHFFFAOYSA-N 504.613 2.363 30 10 KEEE Cn1c(=O)c2c(nc(Sc3n[nH]c(N/N=C/c4ccccc4OCc4ccccc4)n3)n2C)n(C)c1=O 21080741 LLFXJMJRDBFPHZ-DHRITJCHSA-N 517.575 2.265 30 10 KEEE CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@@H](C)[C@@H]1O 253530292 XQCGNURMLWFQJR-KLMOFONMSA-N 548.673 2.433 30 10 KEEE CC(=O)OC[C@@H]1O[C@H](Oc2ccc(C(=NO)c3ccccc3)c(O)c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 254493053 LGGWIFCVDQIBES-NMTWQVPRSA-N 559.524 2.081 30 10 KEEE CCCCCCCCCCCCC/C=C/[C@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC 605730501 JUCWRRXMPGRQOG-CKTHHAJGSA-N 749.980 2.091 30 10 KEEE CCOC(=O)[C@H]1CCCN(C(=O)NS(=O)(=O)c2ccc(CCNC(=O)c3cccc(C#N)c3)cc2)C1 1858987503 AGCNKRLUWFELFX-NRFANRHFSA-N 512.588 2.204 30 10 KEEE CCOCCCn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CN1CCN(C)CC1 1870324079 UCTNBSYXJZYVMU-UHFFFAOYSA-N 513.664 2.462 30 10 KEEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874337250 HKOJSLQOIGIJGP-HDDDNDSPSA-N 531.595 2.182 30 10 KEEE CC(=O)OCc1cc(C(C)=NNc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])ccc1OC(C)=O 254491534 WEPCIOFJIWYSKB-UHFFFAOYSA-N 534.547 2.440 30 10 KEEE CC1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(NN=Cc4cnn(C)c4)n3)cc2)CC1 1084009781 RAILUQISTHYDMW-UHFFFAOYSA-N 517.641 2.136 30 10 KEEE N#Cc1cccc(NC(=O)[C@H](CO)NC(=O)c2cc(-c3ccc(Cl)cc3)n([C@@H]3CCS(=O)(=O)C3)n2)c1 1866636554 VFGUGNGGMBJRDK-CTNGQTDRSA-N 527.990 2.164 30 10 KEEE C=CCn1cc(OCC(=O)Nc2cc(OC)c(Cl)cc2OC)c(=O)cc1CN1CCC(C(N)=O)CC1 1870428537 CMQCNDAOSQIWLX-UHFFFAOYSA-N 518.998 2.420 30 10 KEEE CC1(C)OB(c2scnc2CS(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2)OC1(C)C 2255803277 LWTKKEWABXWXEZ-UHFFFAOYSA-N 507.443 2.227 30 10 KEEE CN(CC1CN(C(=O)OCc2ccccc2)C1)S(=O)(=O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1 2267709360 AGQWSYDCGRZMOQ-UHFFFAOYSA-N 501.414 2.270 30 10 KEEE COc1ccc(N2C[C@H](c3nnc(SCC(N)=O)n3N=Cc3ccc(OC)cc3OC)CC2=O)cc1 2325880684 ONHOPKZVLIQARS-MRXNPFEDSA-N 510.576 2.284 30 10 KEEE N#CC(C(=O)NCCN1CCOCC1)=c1sc(=Cc2cccc3ccccc23)c(=O)n1-c1ccccc1 254762506 CHXMJUHMHMTSKO-UHFFFAOYSA-N 510.619 2.004 30 10 KEEE N#Cc1nnn(-c2ccc(Br)cc2)c1NC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O 1870155673 ZEYFDEVPICPNOR-UHFFFAOYSA-N 510.264 2.434 30 10 KEEE C=CCn1cc(OCC(=O)N(C)C[C@@H]2CCCO2)c(=O)cc1CN1CCN(c2ccccc2OC)CC1 1870547885 OKYCJWNUYXSBKG-QHCPKHFHSA-N 510.635 2.381 30 10 KEEE C=CCN=c1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)[nH]c(=Nc2cc(OC)cc(OC)c2)[nH]1 1871688637 GROCVOOSMNBJIU-UHFFFAOYSA-N 505.579 2.125 30 10 KEEE COc1ccc([C@H]2[C@@H](C(=O)N3CCC(OCC#CCN4CCN(C)CC4)CC3)SCC(=O)N2C(C)C)cc1 1890454153 MUNXWCXXRQGYHE-NSOVKSMOSA-N 542.746 2.347 30 10 KEEE Cc1ccnc(N=c2ccc(=NCCNC(=O)[C@H]3SCC(=O)N(C(C)C)[C@@H]3c3ccc(C#N)cc3)[nH][nH]2)c1 1891084887 QJBIILSRZVBJRE-FTJBHMTQSA-N 530.658 2.261 30 10 KEEE CCN1CCN(CC#CCOC2CCN(C(=O)CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)CC1 1891234174 IOWULZFGICZRSC-UHFFFAOYSA-N 502.615 2.084 30 10 KEEE CC1=C[C@H]2O[C@@H]3C[C@@H](OC(=O)/C=C\C=C\[C@H](OCCC4=CC(=O)OC4)[C@@H](C)O)[C@@](C)([C@]34CO4)[C@@]2(CO)CC1 2060431917 JGIYRVDWRBKREW-ZXZXTQFRSA-N 530.614 2.315 30 10 KEEE Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C\C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C#N 34687985 JMEPDQNGJPDHJL-QTLSWZBMSA-N 507.912 2.180 30 10 KEEE C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21 101068094 XLXVRYUQHAEGNO-VKGTZQKMSA-N 551.621 2.381 30 10 KEEE Cn1c(O)nc(=O)c2c1nc(NN=Cc1cc(Br)ccc1O)n2C[C@H](O)COc1ccccc1 253531985 BRHRGTDAIBOBAE-HNNXBMFYSA-N 529.351 2.190 30 10 KEEE Cc1ccc([C@@H](C#N)NC(=O)[C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1 1867683336 PGSHPFZGWFKAIS-HRAATJIYSA-N 504.996 2.169 30 10 KEEE COC(=O)c1ccc(CSc2nnc(CNC(C)=O)n2/N=C/c2cc(OC)c(OC)c(OC)c2)o1 1874433227 OZBGYQHKONZECA-YSURURNPSA-N 503.537 2.494 30 10 KEEE CCN1CCN(CC#CCOC2CCN(S(=O)(=O)c3ccc(Br)cc3F)CC2)CC1 1891300230 YSYJKXXFCFSVCQ-UHFFFAOYSA-N 502.450 2.399 30 10 KEEE CCCCCCCCCCCCCC=C[C@H](O)[C@@H](CO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O)NC(=O)CCCCCCC 2333242430 JUCWRRXMPGRQOG-RHCCAXDQSA-N 749.980 2.091 30 10 KEEE CC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)cc1Br 14659526 XJULVBWTFIVCDN-UHFFFAOYSA-N 514.427 2.325 30 10 KEEE CCOC(=O)[C@H]1C(=O)N[C@@H](c2ccc3c(c2)OCO3)[C@](C#N)(C(=O)OCC)[C@@H]1c1ccc2c(c1)OCO2 39376892 AFNHEZIHTUCZNC-ZUVQJFRASA-N 508.483 2.351 30 10 KEEE COc1cc(/C=N/n2c(CNC(C)=O)nnc2SCc2nc(O)c3ccccc3n2)cc(OC)c1O 1874434582 MJXRSSIEDIRPSU-KIBLKLHPSA-N 509.548 2.460 30 10 KEEE CCN=c1cc(C)nc(N2CCN(C(=O)[C@H]3SCC(=O)N(C(C)C)[C@@H]3c3ccc(C#N)cc3)CC2)[nH]1 1890609118 RETUVYGRHOVPKJ-RPWUZVMVSA-N 507.664 2.253 30 10 KEEE Cc1nnc2ccc(N3CCN(C(=O)[C@@H]4SCC(=O)N(C(C)C)[C@H]4c4ccc(C#N)cc4)CC3)nn12 1890892834 CFFSXWNCDSTZDJ-BJKOFHAPSA-N 504.620 2.047 30 10 KEEE COc1cc(OC)c(OC)cc1C=Nn1c(SCC(N)=O)nnc1[C@H]1CC(=O)N(Cc2ccccc2)C1 2325917004 QKVISTYVSDQANJ-SFHVURJKSA-N 524.603 2.280 30 10 KEEE C=CCn1cc(/C=N/Nc2nnc(SCC(=O)Nc3nnc(SCc4nnc(C)o4)s3)[nH]2)cn1 253573932 RZUFDZIHGQTFRE-BLLMUTORSA-N 518.614 2.199 30 10 KEEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCO)c(CN3C[C@@H](C)C[C@@H](C)C3)cc2=O)nc1C 1870322902 CQNGNZBUVVTISC-CALCHBBNSA-N 518.636 2.444 30 10 KEEE COC(=O)[C@]1(O)C2=C(C(=O)[C@H](C)C[C@H](C)C/C(C)=C/[C@H](C)CC[C@H]3O[C@H]2[C@H](C)[C@H](O)[C@@H]3C)[C@H](O)C(=O)[C@]1(C)O 2060542163 LLGFOLGDQFBWGQ-KZJAKIGRSA-N 550.689 2.280 30 10 KEEE C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@H]4[C@]5(C)CC[C@@H](O[C@@H]6OC[C@@H](O[C@H]7O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)[C@@H](O)[C@H]6O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@@H]6O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12 253590414 WOOPUJXMROOOPP-IEVNSNORSA-N 897.109 2.229 30 10 KEEE C=CCOC(=O)C1=C(C)N=c2sc(=C3C(=O)N(C(C)=O)c4ccccc43)c(=O)n2[C@@H]1c1cccs1 254447307 GUBJGKYTILGSJD-HXUWFJFHSA-N 505.577 2.289 30 10 KEEE Cc1nnc(CN2CCN(C(=O)CSc3n[nH]c(NN=Cc4c(O)ccc5ccccc45)n3)CC2)o1 1083896252 ASDYEENMISMDSJ-UHFFFAOYSA-N 507.580 2.237 30 10 KEEE Cc1ncc([N+](=O)[O-])n1CCN1C(=O)[C@@H]2[C@H](c3ccccc3C#N)N[C@](Cc3c[nH]c4ccccc34)(C(=O)O)[C@@H]2C1=O 1088594261 KSGBZCHRECGOOE-MGQBIDJDSA-N 567.562 2.465 30 10 KEEE 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)COCCOC)[C@@H]2O)[C@](C)(O)C[C@H](C)/C(=N/O)[C@H](C)[C@@H](O)[C@@]1(C)O 1775953942 IMMLOPKYAWSSNJ-RKRHYYMESA-O 838.066 2.182 30 10 KEEE in-vitro COc1ccc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1O 1862557132 DVEWSHRFKZFVBM-HSZRJFAPSA-N 523.567 2.451 30 10 KEEE C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(Br)[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)[C@H](O)CC(=O)O 1933263513 UBYHSGJSOSEOKS-QSJDLRNBSA-N 511.409 2.164 30 10 KEEE C=C(C)[C@H](O)CC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)C[C@@H]1[C@]3(C)CC[C@H](O[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C 2112806968 BBJYDZJVSNTEIA-DDCRCGGOSA-N 740.972 2.398 30 10 KEEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)NCCCN(Cc1ccccc1)Cc1ccccc1 2247875725 BFTHNDTWXVRARJ-UHFFFAOYSA-N 525.484 2.485 30 10 KEEE Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N1CCC[C@@H](CNC(=O)OCc2ccccc2)C1 2282418688 PTCQAKPIVSHYFL-IBGZPJMESA-N 518.445 2.046 30 10 KEEE COc1ccc(CCN(CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)[C@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc1OC 306122102 PMBMAYXZKGXGNE-HIXUJHAESA-N 616.708 2.355 30 10 KEEE N#Cc1c(NC(=O)COc2cn(CCCCCO)c(CN3CCOCC3)cc2=O)sc2c1CCC2 1870324446 KPMNTJFNZYKRNK-UHFFFAOYSA-N 500.621 2.282 30 10 KEEE CC(=O)O[C@H]1C[C@@H]2C(=O)C=C3[C@@H](CC[C@@]4(C)[C@H]([C@](C)(O)[C@@H](O)CCC(C)(C)O)CC[C@]34O)[C@]2(C)C[C@H]1O 2085667780 UWFCFVQTAHITKV-XLXFUOKXSA-N 522.679 2.425 30 10 KEEE CN(C[C@H]1COCCN1C(=O)OC(C)(C)C)S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282341938 ZVEJRAPZBDKJBV-INIZCTEOSA-N 502.464 2.304 30 10 KEEE CC1(C)OB(c2ccc(S(=O)(=O)NC[C@@H]3CN(C(=O)OCc4ccccc4)CCO3)cc2)OC1(C)C 2282860306 YIVRGIFYBQFFFV-OAQYLSRUSA-N 516.425 2.302 30 10 KEEE CN([C@]1(CNC(=O)OC(C)(C)C)CCOC1)S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282881068 RBDAXZGGKPYLSF-NRFANRHFSA-N 502.464 2.352 30 10 KEEE COc1cc(C=Nn2c(CNC(C)=O)nnc2SCC(=O)N[C@H](C)c2ccccc2)cc(OC)c1O 2330792477 NGTHUSRTJYPZNQ-OAHLLOKOSA-N 512.592 2.489 30 10 KEEE CC(C)(C)OC(=O)N[C@@H](CCC(N)=O)C(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1 2369892436 OSZKECGINSVLJC-ZDUSSCGKSA-N 501.842 2.476 30 10 KEEE C=CCO[C@@H]1[C@H]([C@@H](O)Cn2c(=O)n(C[C@@H](O)[C@@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@@H]3OCC=C)c3ccc(Cl)cc32)O[C@@H]2OC(C)(C)O[C@@H]21 252602472 FIYOIALWOJMLKG-IHQFLIPASA-N 653.125 2.073 30 10 KEEE Cc1csc(NC(=O)CSc2nnc(NN=Cc3c(C)nn(-c4ccccc4)c3N3CCOCC3)n2N)n1 1084277709 AXTFFYKPVVDZAC-UHFFFAOYSA-N 553.678 2.264 30 10 KEEE CC(C)(C)OC(=O)N1C[C@@H]2OCCN(S(=O)(=O)c3cscc3B3OC(C)(C)C(C)(C)O3)[C@H]2C1 2282503644 CSBIXNODNHHFLY-HOTGVXAUSA-N 500.448 2.056 30 10 KEEE Cn1cc(/C=N/Nc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NC4CCCCC4)cc3)n[nH]2)cn1 20837530 PXIQSXZYZWODEQ-SSDVNMTOSA-N 517.641 2.326 30 10 KEEE CC(C)c1cc(=O)n2c(n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c1cc(CNS(=O)(=O)CCCN2C(=O)c3ccccc3C2=O)sc1B1OC(C)(C)C(C)(C)O1 2082344289 FCZBSSQFVFOMIF-UHFFFAOYSA-N 504.439 2.461 30 10 KEEE CCN1C[C@@]2(OC(=O)c3ccccc3NOC(C)=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@@H]6[C@@H](OC)C[C@](O)([C@H](C[C@H]32)[C@@H]14)[C@@]5(O)[C@@H]6OC 2085696338 ILNXJLNWARWHMD-SHHMABGVSA-N 600.709 2.153 30 10 KEEE CC(C)(C)OC(=O)N1CCS(=O)(=NS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CC1 2267375253 FAPNRDGWCDSXPY-UHFFFAOYSA-N 506.477 2.455 30 10 KEEE Cc1nnc(CSc2nnc(NC(=O)CSc3nnc(N/N=C/c4cc([N+](=O)[O-])ccc4O)[nH]3)s2)o1 104435730 KASNSANMIKESQG-BLLMUTORSA-N 549.580 2.431 30 10 KEEE N#CCCOC[C@@H]1O[C@@](COCCC#N)(O[C@H]2O[C@@H](COCCC#N)[C@H](OCCC#N)[C@@H](OCCC#N)[C@@H]2OCCC#N)[C@@H](OCCC#N)[C@H]1OCCC#N 257618755 XCKPLVGWGCWOMD-ZVHKGJSLSA-N 766.809 2.108 30 10 KEEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCNC(C)=O)[C@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1OC 1862578274 JESJQPUEGBBIRN-QFIPXVFZSA-N 527.486 2.098 30 10 KEEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2nc(C)c(C(=O)OCC)s2)cn1C[C@@H](C)O 1870587458 RREFIAOCRQKEEH-MRXNPFEDSA-N 504.609 2.362 30 10 KEEE CO[C@H]1C[C@H](CNC(=O)OC(C)(C)C)N(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282493954 WYCIGTRBCKWHHW-CABCVRRESA-N 502.464 2.350 30 10 KEEE CO[C@H](CNC(=O)OC(C)(C)C)CNS(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1 2365423441 FTCZYOTYBHAOSL-CQSZACIVSA-N 504.842 2.457 30 10 KEEE CN([C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1F)S(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2369652085 ISANFHGWSNVBGC-DZGCQCFKSA-N 505.443 2.161 30 10 KEEE COc1cc(/C=N/Nc2nc3c(c(=O)n(Cc4ccccc4)c(=O)n3C)n2C)cc(Br)c1O 606629634 DGXBDVPRRYXPKY-BHGWPJFGSA-N 513.352 2.405 30 10 KEEE CC(C)NC(=O)CN1CCN(C(=O)CSc2n[nH]c(NN=Cc3cccc(Cl)c3Cl)n2)CC1 1084081501 VBHFHIPRRGTVNL-UHFFFAOYSA-N 513.455 2.318 30 10 KEEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C\NCC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C(=O)C[C@@H]1C)C2=O 1614974088 OXWRNDXDRBJKSC-FAKPBINFSA-N 596.036 2.130 30 10 KEEE C=CCN(CC=C)C(=O)NS(=O)(=O)c1ccc(CNC(=O)c2ccc(CS(C)(=O)=O)cc2)cc1 1858661053 YMHYWIYDECYPKI-UHFFFAOYSA-N 505.618 2.234 30 10 KEEE C=C1[C@@H](O)[C@H]2/C=C/C[C@H](C)C(=O)[C@](C)(O)[C@@H]3O[C@H]3[C@@H](OC(C)=O)[C@@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C 2070815298 WHJRAYUHVRYTTH-ZMIODLPNSA-N 523.626 2.128 30 10 KEEE CC(C)(C)OC(=O)NC[C@H]1CN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CCCO1 2282334679 FLPQVWCICUKXSF-HNNXBMFYSA-N 502.464 2.352 30 10 KEEE CC1(C)OB(c2cccc(S(=O)(=O)N[C@@H]3CCOC[C@H]3NC(=O)OCc3ccccc3)c2)OC1(C)C 2282353165 FOGFIVPIPMIBSJ-FGZHOGPDSA-N 516.425 2.348 30 10 KEEE Cn1cnc(S(=O)(=O)N2CCCN(C(=O)c3ccc(C#N)cc3)CCNC(=O)C[C@H]2c2ccccc2)c1 257192439 QQHWOPIMHDBSBP-QHCPKHFHSA-N 520.615 2.076 30 10 KEEE CO[C@@H]1[C@@H](O)[C@@H](O[C@@H]2CC[C@]3(C=O)[C@@H](CC[C@H]4[C@@H]3CC[C@@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@@]43O)C2)O[C@H](C)[C@H]1O 1076497432 PMTSPAGBAFCORP-LHKGWMQVSA-N 548.673 2.289 30 10 KEEE COCCc1noc(CCN/C=C2\C(=O)C[C@H](C)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C2=O)n1 1615248152 BCLRRDGOINTCRU-CWBONZQNSA-N 519.938 2.137 30 10 KEEE CCCCCCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1cccc(OC)c1OC 1865722907 CLGOUQDAPBICCG-SFHVURJKSA-N 500.596 2.273 30 10 KEEE COC(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)N2CCC(OCC#CCN3CCN(C(C)C)CC3)CC2)cc1 1891791594 USRLCZRWCSJAGP-MUUNZHRXSA-N 603.786 2.445 30 10 KEEE Cc1ccc(S(=O)(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)cc1 2081197881 FRUBCOONMZOITC-UHFFFAOYSA-N 755.921 2.391 30 10 KEEE CS[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1NC(=O)c1nn(C)c(Cl)c1B1OC(C)(C)C(C)(C)O1 2282553431 YBOXFNLMDUVMHH-CHWSQXEVSA-N 500.858 2.453 30 10 KEEE CC(C)(C)OC(=O)N1CCO[C@](C)(CNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282882239 ISLCXURPDKEWLR-OAQYLSRUSA-N 502.464 2.352 30 10 KEEE CC1=C[C@H]2O[C@@H]3C[C@@H](OC(=O)C=CC=C[C@@H](OCCC4=CC(=O)OC4)[C@H](C)O)[C@@](C)([C@]34CO4)[C@@]2(CO)CC1 2297748726 JGIYRVDWRBKREW-YWWHEXHRSA-N 530.614 2.315 30 10 KEEE CCOC(=O)c1ccc(/N=C2\S/C(=C\C(=O)OC)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1 101588546 KVHPWTYOQFLWDY-LKTFVCNLSA-N 517.585 2.373 30 10 KEEE COc1ccc(N2NOC(=O)/C2=C\C(=NC(=O)c2ccccc2)C(=O)N2CCN(c3ccccn3)CC2)cc1 585673416 DSKFWHXLPVPRHM-DNEDMMASSA-N 526.553 2.387 30 10 KEEE 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\OCOCCOC)[C@H](C)[C@H](O)[C@]1(C)O 616590469 RXZBMPWDPOLZGW-JLCAUCCLSA-N 837.058 2.210 30 10 KEEE Cc1nn(-c2ccccc2)c(N(C)C)c1C=NNc1nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n[nH]1 1084298952 MXUJGYZDMJNGJP-UHFFFAOYSA-N 554.662 2.189 30 10 KEEE COc1cc([C@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCN(C)C)ccc1OCCN1CCOCC1 1862604911 YFNQPDKADOWGKA-VWLOTQADSA-N 525.602 2.252 30 10 KEEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(C(C)=O)CC2)=C(N)Oc2c1c(C(F)(F)F)nn2C 1865226161 MLIYLKRBBYVRSR-QGZVFWFLSA-N 505.497 2.389 30 10 KEEE C[C@H](/N=C/[C@H](O)[C@H](O)[C@H](O)[C@H](C)O)C(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](C4=CC(=O)OC4)CC[C@@]32O)C1 1933306312 ONLWCNPBMWHHCU-MLCYUUTLSA-N 591.742 2.078 30 10 KEEE CC(C)(C)OC(=O)N1CCC[C@](O)(CNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282335914 WDZLXFIHXJGTHT-NRFANRHFSA-N 502.464 2.088 30 10 KEEE Cc1nc(B2OC(C)(C)C(C)(C)O2)c(C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)n1C 2315630417 MFHIGTDDRVOZRQ-UHFFFAOYSA-N 537.467 2.176 30 10 KEEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3cccc(N4CCCC4=O)c3)n2N)cc(OC)c1OC 104460189 FVRPOEYRPFVCFP-LGJNPRDNSA-N 540.606 2.321 30 10 KEEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](C(=O)O)[C@H](O)c1ccccc1 1565535714 BAYQCOHYDZEZIK-HPCPJUSESA-N 625.715 2.416 30 10 KEEE 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(OCC(N)=O)cc1)C2=O 1614472655 ZZDYQTIRSVXTKQ-DDJCTSHQSA-N 637.045 2.053 30 10 KEEE CC[C@@](C)(NC(=O)c1ccc(N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1cccc(C#N)c1 1866909509 QZCNTXYCWBNBQV-SHQCIBLASA-N 523.659 2.405 30 10 KEEE CN(C[C@@H](O)CNC(=O)OC(C)(C)C)S(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2267420541 YUIMMXYSPCNIQY-LBPRGKRZSA-N 510.871 2.207 30 10 KEEE CC(C)(C)OC(=O)NCC[S@](C)(=O)=NS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2267710168 OUWXRYKQDOBMSI-HKBQPEDESA-N 508.493 2.500 30 10 KEEE CC1(C)OB(c2sc(S(=O)(=O)NC[C@@H]3CNCCN3Cc3ccccc3)cc2Cl)OC1(C)C 2282319012 NQEOLZPQOSKXMO-KRWDZBQOSA-N 511.906 2.453 30 10 KEEE Cc1cc(S(=O)(=O)N[C@@]2(CO)CCN(C(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282829479 FIXUPPMMDAFBPW-NRFANRHFSA-N 502.464 2.006 30 10 KEEE CC(=O)N[C@@H]1[C@H](Oc2ccccc2C=CC(=O)c2ccncc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 2296748017 PZCKOVFFNWZNEJ-CRWBFSFISA-N 554.552 2.013 30 10 KEEE COc1ccc(OC[C@@H](O)Cn2c(NN=Cc3ccc(Br)cc3)nc3c2c(O)nc(=O)n3C)cc1 2327751608 RYJNCBPFLYQBNN-INIZCTEOSA-N 543.378 2.493 30 10 KEEE CCCN1C(=O)[C@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2CCCOC)c2ccccc21 101075653 XKPMLOAAFKPLQJ-GDLZYMKVSA-N 583.663 2.233 30 10 KEEE CN(C)CCN1C(=O)C(=O)/C(=C(\O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1ccc(Cl)cc1 102518453 DVZDRFUMCKHWHX-RKKARLDVSA-N 534.034 2.344 30 10 KEEE COC(=O)[C@@H]1CCCN1C(=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 1565537113 KGCYEHKRMXHVDC-QAISMUPBSA-N 571.667 2.485 30 10 KEEE C=CCn1ncc(CN2CCCCN(C)C(=O)[C@@H](C)NC(=O)COc3cc(ccc3OC)CCC(=O)NCCC2)c1C 1616068461 FYZCZRGTMVMETR-HSZRJFAPSA-N 582.746 2.463 30 10 KEEE C=CCn1cc(OCC(=O)N(C)C[C@@H]2CCCO2)c(=O)cc1CN1CCN(c2ccc(OC)cc2)CC1 1870548041 RWOYLFKAFDWHIK-VWLOTQADSA-N 510.635 2.381 30 10 KEEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)N2CCOCC2)cn1C[C@@H](c1ccc(O)cc1)N(C)C 1870584662 YKNHKGZFYHABNS-VWLOTQADSA-N 510.635 2.268 30 10 KEEE COc1cc(/C=N/n2c(CNC(C)=O)nnc2SCC(=O)NCc2ccco2)cc(Br)c1O 1874433675 RWZONIHFSVWGOI-KTZMUZOWSA-N 537.396 2.275 30 10 KEEE CC1(C)[C@H]2CC[C@@]3(C)[C@@H](C(=O)C=C4[C@H]5C[C@](C)(C(=O)O)CC[C@@]5(C)CC[C@@]43C)[C@]2(C)CC[C@H]1O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O 2085138139 LPLVUJXQOOQHMX-OKDAPIMMSA-N 822.942 2.246 30 10 KEEE CC(C)(C)OC(=O)N1C[C@@H](O)[C@H](CNS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2282308346 QDQSSIBDKPDBEU-TZMCWYRMSA-N 522.882 2.207 30 10 KEEE CC(C)(C)OC(=O)NC[C@@H](NS(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1)C(F)(F)F 2282833685 ZETVZDDQDYEGQT-GFCCVEGCSA-N 515.385 2.317 30 10 KEEE COc1cccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(I)cc3)n2N)c1O 104030219 QPLQCQQEJXULSL-ZVBGSRNCSA-N 539.359 2.488 30 10 KEEE Cc1ccc(C=NNc2nc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n[nH]2)o1 1084011235 DMDZKXHOCCDVIX-UHFFFAOYSA-N 519.609 2.294 30 10 KEEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3cccc(O)c3)[C@@H]2c2ccc(O)c([N+](=O)[O-])c2)cc1 1862597472 UUYYMDLNYHVVGF-NRFANRHFSA-N 525.495 2.432 30 10 KEEE CCCN1CC(=O)C(c2nc3ccccc3s2)=C1NC(=O)c1ccc2c(c1)C(=O)N(CC(=O)O)C2=O 1873710847 WSIIGZRPDWLNJO-UHFFFAOYSA-N 504.524 2.370 30 10 KEEE COc1cc(/C=N/n2c(CCc3ccccc3)nnc2SCC(N)=O)ccc1OCCN1CCOCC1 1874402800 IAIZQEAXAAMGPX-MTDXEUNCSA-N 524.647 2.243 30 10 KEEE CO[C@@H]1[C@@H](OC(C)=O)CC(=O)O[C@@H](C)C[C@@H]2O[C@H]2/C=C/C(=O)[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](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@@H]1O 575232064 FQVHOULQCKDUCY-LMWNMCPTSA-N 841.989 2.433 30 10 KEEE N#Cc1cccc(CN2CCC3(CC2)Cc2cn(nn2)CCCNC(=O)[C@@H](Cc2ccccc2)NC3=O)c1 1616112919 LPJXLVYPQTZICC-AREMUKBSSA-N 511.630 2.222 30 10 KEEE COc1ccc(OC)c(S(=O)(=O)N2CCN(CC(=O)Nc3sc4c(c3C#N)CCCC4)CC2)c1 1858632035 NJEQMXYOJOSOGO-UHFFFAOYSA-N 504.634 2.461 30 10 KEEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(CCO)CC2)=C(N)Oc2c1c(C(F)(F)F)nn2CC 1865225727 JJKLXZZSDMUNAC-SFHVURJKSA-N 521.540 2.318 30 10 KEEE C=CCNS(=O)(=O)c1ccc2nc(NC(=O)CCN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)sc2c1 1866024056 OKKHVYGWRAWBQX-UHFFFAOYSA-N 515.529 2.294 30 10 KEEE CCOc1ccc(-n2nnc(C#N)c2NC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1OCC 1870155396 KSOOAPLJARLSNH-UHFFFAOYSA-N 505.447 2.079 30 10 KEEE CC(C)(C)OC(=O)NC[C@H]1C[C@H](F)CN1S(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2282498663 HLEVSHROCIGMHK-UONOGXRCSA-N 505.443 2.209 30 10 KEEE CCO[C@@H]1C[C@H](NC(=O)OC(C)(C)C)[C@H]1NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282863577 TYBWYEPYYLBJOX-JJRVBVJISA-N 502.464 2.396 30 10 KEEE C=CCn1c(=C(C#N)C(=O)NCCCOCC)sc(=Cc2cn(-c3ccccc3)nc2-c2cccnc2)c1=O 254392313 GWMITFVNWQXPEN-UHFFFAOYSA-N 540.649 2.389 30 10 KEEE C=CCOC(=O)[C@@H]1O[C@H](OC(=O)CC[C@H](C)[C@@H]2CC[C@@H]3[C@@H]4[C@@H](O)C[C@@H]5C[C@@H](O)CC[C@@]5(C)[C@@H]4CC[C@]23C)[C@@H](O)[C@H](O)[C@H]1O 575627154 NMNJPAKLCVDDJX-BMGVTSLYSA-N 608.769 2.473 30 10 KEEE CC(=NNc1nc(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n[nH]1)c1ccccc1O 1083971193 UNZVBINBOQPESQ-UHFFFAOYSA-N 545.647 2.488 30 10 KEEE C=CCN(CC=C)C(=O)[C@@](C)(CC)NC(=O)c1ccc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1 1868812120 NNJVQXRWCVCUSH-JYFHCDHNSA-N 502.681 2.095 30 10 KEEE C=CCOC(=O)c1sc(NC(=O)COc2nonc2CC(=O)Nc2ccc(OC)c(OC)c2)nc1C 1872664819 NYVVQBBIULDDLA-UHFFFAOYSA-N 517.520 2.393 30 10 KEEE Cc1nnc2ccc(N3CCCN(C(=O)[C@@H]4SCC(=O)N(C(C)C)[C@H]4c4ccc(C#N)cc4)CC3)nn12 1890906624 MTUOEUNUTZYGGE-LOSJGSFVSA-N 518.647 2.437 30 10 KEEE COc1ccccc1Oc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N(C)C2CN(c3nccnc3C#N)C2)cc1 1892198947 HZYRGXMSLGWMCG-KRWDZBQOSA-N 522.587 2.163 30 10 KEEE CO[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 2282313714 OROZIOVWXYIOOE-GJZGRUSLSA-N 502.464 2.268 30 10 KEEE CC(C)(C)OC(=O)N1CC[C@H](NS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)[C@H](F)C1 2282846243 HFLNMXGNPYZAHL-KGLIPLIRSA-N 505.443 2.209 30 10 KEEE CN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21 101068106 SYOWGFPVWOYPDY-WJOKGBTCSA-N 608.717 2.292 30 10 KEEE COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H](C)O)[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1OC 1862578852 PMQQXBJDEYIAKC-XUSGNXJCSA-N 500.460 2.342 30 10 KEEE CCCCN(CCO)Cc1cc(=O)c(OCC(=O)Nc2sc3c(c2C#N)CCC3)cn1CCCO 1870324733 XMRKXRDNXCPESZ-UHFFFAOYSA-N 502.637 2.264 30 10 KEEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)N2CCOCC2)cn1C[C@H](c1ccc(O)cc1)N(C)C 1870584661 YKNHKGZFYHABNS-RUZDIDTESA-N 510.635 2.268 30 10 KEEE COc1ccc([C@@H]2[C@H](C(=O)N3CCC(OCC#CCN4CCN(C)CC4)CC3)SCC(=O)N2C(C)C)cc1 1890454154 MUNXWCXXRQGYHE-VSGBNLITSA-N 542.746 2.347 30 10 KEEE CC1(C)OB(c2cnc(NS(=O)(=O)C[C@@](C)(F)CN3C(=O)c4ccccc4C3=O)c(F)c2)OC1(C)C 2283676765 XTLPPZRHOJTUQE-QHCPKHFHSA-N 521.351 2.286 30 10 KEEE C=CCN1C(=O)N[C@H](c2ccccc2Cl)C2=C1CN(CC(=O)N1CCC(C(=O)OCC)CC1)C2=O 35965369 GUIQPRHJNGQIRH-JOCHJYFZSA-N 500.983 2.490 30 10 KEEE CCn1cc(C=NNc2nc(SCC(=O)Nc3nnc(SCc4nnc(C)o4)s3)n[nH]2)cn1 1084351101 KITVVBORLNDDCY-UHFFFAOYSA-N 506.603 2.033 30 10 KEEE CC(=O)N[C@@H]1[C@H](O/N=C2\C(=O)N(CCCOc3cccc(C)c3)c3ccccc32)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 1615581211 WQHOQBBHGBDTSL-OWJJTWTNSA-N 639.658 2.188 30 10 KEEE COc1ccc2cc1OCCn1cc(nn1)CO[C@H]1CN(C(=O)Cn3c(C)c(C#N)c4ccccc43)C[C@H]1NC2=O 1615691770 ALODOCPFVOBOJH-KCWPFWIISA-N 555.595 2.040 30 10 KEEE C=CCn1cc(OCC(=O)Nc2ccccc2C(=O)OC)c(=O)cc1CN1CCN(C(=O)OCC)CC1 1870742043 ODXKAIZPYFMGJK-UHFFFAOYSA-N 512.563 2.113 30 10 KEEE COc1cc(Br)cc(/C=N/Nc2cnn([C@H]3CCS(=O)(=O)C3)c(=O)c2Cl)c1OC 1873529725 YBFIEWSFEHMPNW-TWCVRMSCSA-N 505.778 2.482 30 10 KEEE COC(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)N2CC(COc3cccnc3C#N)C2)cc1 1892264026 CFLYYPKQSJKQCT-NRFANRHFSA-N 513.576 2.212 30 10 KEEE COc1cc(C=Nn2c(Cc3ccc(C)cc3)nnc2SCC(N)=O)ccc1OCCN1CCOCC1 2329966783 RMLPMTNAOFKNII-UHFFFAOYSA-N 524.647 2.357 30 10 KEEE CCCCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCOC)c2ccccc21 101068030 FLPRIYLNIXIFJA-HHHXNRCGSA-N 541.626 2.463 30 10 KEEE C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21 101068509 AAHDNQSUGVIMRN-YTTGMZPUSA-N 620.728 2.459 30 10 KEEE CCOC(=O)c1sc(NC(=O)CSc2nnc(NN=Cc3cccc(O)c3)n2N)c(C#N)c1C 1083987745 XQHPQHABKXODMI-UHFFFAOYSA-N 500.566 2.293 30 10 KEEE COc1cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)ccc1OCCN1CCOCC1 1863932389 OWDJOXNPNNZUHD-LJAQVGFWSA-N 636.727 2.457 30 10 KEEE CCCn1c(N2CCN(C)CC2)c(C=C2SC(=S)N(CCCC(=O)O)C2=O)c(C)c(C#N)c1=O 2314462041 PAQGTZZTLQETRP-UHFFFAOYSA-N 503.650 2.256 30 10 KEEE CCN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21 101075607 MYMSREWLODMLBY-HKBQPEDESA-N 608.717 2.292 30 10 KEEE CC(=O)N[C@H]1[C@H](O/N=C2\C(=O)N(CCCOc3ccc(C)cc3)c3ccccc32)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 221840079 YMXXLFZBXQQWPC-RJKZBCOBSA-N 639.658 2.188 30 10 KEEE 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\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O 242649232 RXZBMPWDPOLZGW-VSGGGLQESA-N 837.058 2.210 30 10 KEEE CSCC[C@@H](NC(=O)c1ccc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1ccc(C#N)cc1 1866910409 XMNSKOXCKKVPPP-LOSJGSFVSA-N 555.726 2.358 30 10 KEEE C[C@@H](O)Cn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CN1CCC(N(C)C)CC1 1870324791 ZRMOYUDYAJMHJN-QGZVFWFLSA-N 513.664 2.194 30 10 KEEE CCCCCCCCCCN=c1nc(Nc2ccc(S(N)(=O)=O)cc2)[nH]c(N(CCO)CCO)n1 1871508615 BEDARQLHLQHIMJ-UHFFFAOYSA-N 509.677 2.028 30 10 KEEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C(=CNc3ccc(S(N)(=O)=O)cc3)C(=O)C[C@H]1C)C2=O 2297591979 MKRRMRRQJZKKAQ-BGJPBQGDSA-N 520.947 2.493 30 10 KEEE COC(=O)[C@H]1C(=NNS(=O)(=O)c2ccc(C)cc2)C[C@](C)(O)[C@H](C(=O)OC)[C@@H]1c1ccc(OC)cc1 575733536 RJQULRSKQZVKEF-KXEAFHOWSA-N 518.588 2.155 30 10 KEEE COc1ccc(CNC(=O)CCSc2nnc(NN=Cc3cc(OC)c(OC)c(OC)c3)n2N)cc1 1084417392 LCXNWPSSBPSBOP-UHFFFAOYSA-N 515.596 2.271 30 10 KEEE Cc1cc(-n2nnc(C#N)c2NC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)ccc1Br 1870155200 AWRVPPOSEIYWQP-UHFFFAOYSA-N 510.264 2.353 30 10 KEEE Cc1nc(S(=O)(=O)NCCCCCNC(=O)OCc2ccccc2)c(B2OC(C)(C)C(C)(C)O2)n1C 2282504147 KJTLEJAXMDFQLR-UHFFFAOYSA-N 520.461 2.403 30 10 KEEE CC(C)(C)OC(=O)N1C[C@H]2OCCN(S(=O)(=O)c3cc(B4OC(C)(C)C(C)(C)O4)cs3)[C@@H]2C1 2282853928 LDQHMDGWPBMIPF-HZPDHXFCSA-N 500.448 2.056 30 10 KEEE CCOc1ccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)[nH]2)cc1 104437199 VHLNHLDSJDURDO-BUVRLJJBSA-N 545.647 2.401 30 10 KEEE 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@@]1(C)O 575231579 KYTWXIARANQMCA-QQIOJWHLSA-N 748.952 2.047 30 10 KEEE CC(=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)n[nH]1)c1ccccc1O 1084595653 WABZMWUYFLAOPB-UHFFFAOYSA-N 544.663 2.013 30 10 KEEE COC(=O)[C@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](C)OC(=O)/C(=C/c1ccccc1[N+](=O)[O-])C(C)=O 1615947845 LFLAJNNUFGLXJY-SIFMJPJISA-N 504.517 2.327 30 10 KEEE COc1cc([C@@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2C[C@@H](C)O)ccc1OCCN1CCOCC1 1862604765 XLGQMRCPQYLQED-MZNJEOGPSA-N 512.559 2.071 30 10 KEEE C[C@H](O)Cn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CN1C[C@@H](C)O[C@H](C)C1 1870324284 DMEIVHXCSNNUGP-GVDBMIGSSA-N 500.621 2.278 30 10 KEEE C=CCn1cc(OCC(=O)Nc2nc(C)c(C(=O)OC)s2)c(=O)cc1CN1CCC(N(C)C)CC1 1870586026 KRIJFMFPHNCALY-UHFFFAOYSA-N 503.625 2.129 30 10 KEEE O=C1C[C@H](c2nnc(SCCO)n2/N=C/c2cc3c(cc2[N+](=O)[O-])OCCO3)CN1Cc1ccccc1 1874209249 ZDTCJGUOCCVECB-PYGAFPFSSA-N 524.559 2.440 30 10 KEEE C=CCNC(=O)CS(=O)(=O)C(C)(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2074668392 DKUJGPZALFJSSB-JOCHJYFZSA-N 500.573 2.474 30 10 KEEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)[C@H]2COC[C@H]21 2282856260 PWZFSYUHIXOAJN-CABCVRRESA-N 500.448 2.056 30 10 KEEE CC(C)(C)OC(=O)N1C[C@@H](Nc2ncc(Cl)cc2B2OC(C)(C)C(C)(C)O2)[C@H](S(C)(=O)=O)C1 2364915278 DAVKKVMBIJXBKC-HZPDHXFCSA-N 501.842 2.479 30 10 KEEE CN(C)S(=O)(=O)c1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2F)cc1 102560646 CIJBKHQPTFSEGT-FEYWKWKCSA-N 531.606 2.220 30 10 KEEE 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=C\C=C(\C)C(=O)NC(=CC1=O)C2=O 138199114 QTQAWLPCGQOSGP-WKALPRSISA-N 560.644 2.408 30 10 KEEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)Nc3ccc(N[C@@H]4CS(=O)(=O)C[C@@H]4O)cc3)C(=O)[C@]12C 1615247862 KEJSKMPEMGMZDC-YWYCBPMMSA-N 568.604 2.251 30 10 KEEE COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H](C)O)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1 1862699070 JMNSFTLGPZROIZ-CJAUYULYSA-N 526.586 2.374 30 10 KEEE CN1CCN(S(=O)(=O)c2cccc(C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)Nc3ccccc3C#N)c2)CC1 1866592279 CDIZQCGGYGQXKY-SANMLTNESA-N 547.637 2.180 30 10 KEEE N#Cc1c(NC(=O)COc2ccc(S(=O)(=O)N3CCN(c4ncccn4)CC3)cc2)sc2c1CCC2 1872720795 VFBKJVPYYAOZPR-UHFFFAOYSA-N 524.628 2.427 30 10 KEEE COC(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)N2CC[C@H](Oc3cc(C#N)ccn3)C2)cc1 1891768079 AGCXROLZPBNBKD-FPOVZHCZSA-N 513.576 2.355 30 10 KEEE CC(C)(C)OC(=O)NC[C@H]1C[C@@H](NS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CCO1 2282338357 MTNZKEVIXIICHZ-LSDHHAIUSA-N 502.464 2.398 30 10 KEEE CC(C)(C)OC(=O)N1CCOC[C@@H](NS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2282843522 OWHHINSTDOGDCO-INIZCTEOSA-N 502.464 2.103 30 10 KEEE CCOc1ccc(C=NNc2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@H](O)COc2cccc(C)c2)cc1 2327754194 XSAVYFPALIXZFF-IBGZPJMESA-N 506.563 2.027 30 10 KEEE CC(C)(C)OC(=O)N[C@H]1C[C@]2(NS(=O)(=O)c3cc(B4OC(C)(C)C(C)(C)O4)cs3)CO[C@H]1C2 2359283015 ABUZBZBRIKJVCK-VFCRVFHLSA-N 500.448 2.150 30 10 KEEE C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H](CCCS(=O)(=O)c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 204868049 XNVLRNPTUHLSGZ-RTBURBONSA-N 566.530 2.482 30 10 KEEE COc1ccc(CNC(=O)CSc2nnc(NN=Cc3c(C)nn(-c4ccccc4)c3N(C)C)n2N)cc1 1084149068 DOLZTDWPCSVFKZ-UHFFFAOYSA-N 534.650 2.415 30 10 KEEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1OC 1862579340 VNWNBAPPNSSKJJ-NRFANRHFSA-N 500.460 2.344 30 10 KEEE C#CCn1c(=NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)sc2cc(S(N)(=O)=O)ccc21 254489777 ZBLXVVYAWLRKRF-UHFFFAOYSA-N 532.669 2.289 30 10 KEEE C=C1[C@@H]2[C@@H](OC(C)=O)[C@@H]3CC(=O)[C@]4(C)OC[C@]3(C)[C@@]4(O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]2(COC(=O)c2ccccc2)[C@@H](OC(C)=O)C[C@H]1OC(C)=O 257631915 XUMIEQQAVQWNBJ-KFYGQGGVSA-N 728.744 2.193 30 10 KEEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCCNC=O)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)c1 1863871957 QKEQQLGOJHBLBC-SANMLTNESA-N 553.612 2.129 30 10 KEEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)CC2)CC1 1890953092 SITHYGJGFNSQNZ-UHFFFAOYSA-N 548.725 2.263 30 10 KEEE CC(C)(C)OC(=O)N1CC[C@@H](NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)[C@H](O)C1 2282832377 ODTODYVYHOXZRB-ZIAGYGMSSA-N 522.882 2.349 30 10 KEEE COc1ccccc1N1C(=O)[C@@](NS(=O)(=O)c2nnc(N)s2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O 100681680 CJTOKCUHLIRQGI-LJQANCHMSA-N 531.538 2.398 30 10 KEEE CC(C)CCNS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3cnn(C)c3)[nH]2)cc1 253570866 OEQDGMPWBGHMKF-UFFVCSGVSA-N 505.630 2.039 30 10 KEEE CC1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3nnc(NN=Cc4cnn(C(C)C)c4)n3N)cc2)CC1 1083974729 TWXNGWRYQBVXTC-UHFFFAOYSA-N 560.710 2.367 30 10 KEEE CCN(CC)CCNC(=O)c1ccc(-n2nnc(C#N)c2NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1 1870160011 FDUSIFBBGFEBMV-UHFFFAOYSA-N 506.523 2.380 30 10 KEEE C[C@@H](NS(=O)(=O)CCCN1C(=O)c2ccccc2C1=O)c1nscc1B1OC(C)(C)C(C)(C)O1 2066548464 DUWCWNBAESSBSW-CQSZACIVSA-N 505.427 2.109 30 10 KEEE CCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2Cc2cccnc2)c2ccccc21 101068238 UTNDOCWGRBRBEA-PMERELPUSA-N 588.642 2.402 30 10 KEEE COc1ccc(CNC(=O)CSc2nnc(NN=Cc3c(C)nn(-c4ccccc4)c3N3CCOCC3)n2N)cc1 1083886483 DFVYPNOITYKDRI-UHFFFAOYSA-N 576.687 2.186 30 10 KEEE Cc1cc(Cl)c2c(c1)[C@@]1(N[C@H](CC(N)=O)[C@@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@@H]31)C(=O)N2 1565531922 HPGWYRZQQCQUGN-RKNLBNBISA-N 524.002 2.261 30 10 KEEE COc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCNC(C)=O)ccc1OCCN1CCOCC1 1863967152 GZEDXBCECVMBRG-RUZDIDTESA-N 568.583 2.029 30 10 KEEE CCN(CCO)Cc1cc(=O)c(OCC(=O)Nc2sc3c(c2C#N)CCC3)cn1C[C@H]1CCCO1 1870324214 ZVJPVPLGQPDSCQ-GOSISDBHSA-N 500.621 2.281 30 10 KEEE C=CCN(CC=C)c1nc(=NCCCN2CCOCC2)nc(Nc2ccc(N3CCN(C)CC3)cc2)[nH]1 1871656598 FWWGNKRLICVMKN-UHFFFAOYSA-N 507.687 2.102 30 10 KEEE COC(=O)CSc1nnc(-c2ccco2)n1/N=C/c1ccc(OCCN2CCOCC2)c(OC)c1 1874467969 KRJNJUXPLDDOID-BUVRLJJBSA-N 501.565 2.405 30 10 KEEE CC1(C)OB(c2ccc(NS(=O)(=O)C[C@](C)(F)CN3C(=O)c4ccccc4C3=O)nc2)OC1(C)C 2108234903 SIXXPOJIEDGQLG-HSZRJFAPSA-N 503.361 2.147 30 10 KEEE CC(C)(C)OC(=O)N[C@@]1(CNS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)CCOC1 2282488680 AOKSKBIDGZGYNU-OAQYLSRUSA-N 502.464 2.151 30 10 KEEE CC(C)(C)OC(=O)N1CCN(NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)CC1 2282497379 OWMRJNMMXIGSLD-UHFFFAOYSA-N 501.842 2.385 30 10 KEEE CN(C[C@@H]1COCCN1C(=O)OC(C)(C)C)S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282849509 CCJVOQMBULHPRN-OAHLLOKOSA-N 502.464 2.304 30 10 KEEE COCC1(NC(=O)OC(C)(C)C)CC(NS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282849558 CSJOXYWBLPOAIK-UHFFFAOYSA-N 502.464 2.398 30 10 KEEE 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](C=C[C@]34CO4)[C@@H]2C)C(=O)N1[C@@H]1CC[C@H](O)[C@H](C)O1 254145198 KVTPRMVXYZKLIG-OWQKELNBSA-N 600.709 2.460 30 10 KEEE biogenic COc1cccc(Cc2nnc(N3CCN(CC(=O)Nc4sc5c(c4C#N)CCC5)CC3)nc2O)c1 1859431277 ROXOBBCTXWHVCX-UHFFFAOYSA-N 505.604 2.359 30 10 KEEE C=CCn1cc(OCC(=O)Nc2ccc(C(=O)OCC)cc2)c(=O)cc1CN(CCOC)CCOC 1870705205 ACZLHBZESZNVAW-UHFFFAOYSA-N 501.580 2.323 30 10 KEEE CC(C)(C)OC(=O)N1CC([S@@](C)(=O)=NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2267375136 CMTYYXDLFGGZMA-WJOKGBTCSA-N 506.477 2.453 30 10 KEEE C[C@H](NC(=O)OC(C)(C)C)[C@@H]1CN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CCO1 2282332820 GVESRUXXQZQMEJ-HOCLYGCPSA-N 502.464 2.350 30 10 KEEE CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(C=NCCO)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@@H](C)[C@H]1O 2297475794 DCUGDHFMGSIDFG-RWPCRBEYSA-N 591.742 2.298 30 10 KEEE C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21 101068197 DVMWRCSXLRJSPT-YTTGMZPUSA-N 620.728 2.459 30 10 KEEE CC1=C[C@@H]2O[C@H]3C[C@H](OC(=O)/C=C/C=C/[C@H](OCCC4=CC(=O)OC4)[C@H](C)O)[C@@](C)([C@]2(CO)CC1)[C@]31CO1 136452399 JGIYRVDWRBKREW-BEVWBTKASA-N 530.614 2.315 30 10 KEEE CCCCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O 195755496 OXBHKMHNDGRDCZ-STLSENOWSA-N 993.901 2.337 30 10 KEEE endogenous,in-man COCCn1cc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)n[nH]2)cn1 1084560046 WCPQAHNPEYIHSI-QGZVFWFLSA-N 561.694 2.245 30 10 KEEE CCCCCCCCNC(=O)C1CCN(C(=O)[C@@H]2CC(=O)N(Cc3ccc(S(N)(=O)=O)cc3)C2)CC1 1872927202 WPRRGGSQYLCHPJ-JOCHJYFZSA-N 520.696 2.398 30 10 KEEE C=CCN1CC(=O)C(c2nc3ccccc3s2)=C1NC(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O 1873675492 AQPWKZXQBKHEPS-UHFFFAOYSA-N 503.496 2.356 30 10 KEEE COC(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)N2CCC[C@H](Oc3nccnc3C#N)C2)cc1 1892294436 LHBLMIQUDTWMJM-RXVVDRJESA-N 528.591 2.140 30 10 KEEE CC(C)(C)OC(=O)N1CCO[C@@H](CCNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282425345 OMTRIFWARAYNCH-INIZCTEOSA-N 502.464 2.352 30 10 KEEE Cc1nc(S(=O)(=O)N(C)[C@H]2CC[C@@H]2NC(=O)OCc2ccccc2)c(B2OC(C)(C)C(C)(C)O2)n1C 2282866099 DFTAAHMRXHPMIR-OALUTQOASA-N 518.445 2.106 30 10 KEEE C[C@H](NC(=O)[C@@H](CS(C)(=O)=O)NC(=O)OC(C)(C)C)c1cscc1B1OC(C)(C)C(C)(C)O1 2360583572 GZYSHXSCWMXWAQ-XJKSGUPXSA-N 502.464 2.162 30 10 KEEE CCNS(=O)(=O)c1ccc(NC(=O)CSc2nc(N/N=C/c3cccc([N+](=O)[O-])c3)n[nH]2)cc1 21036906 UNKDMTULTDXNEP-RGVLZGJSSA-N 504.554 2.188 30 10 KEEE COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)[C@]12C(=O)N(C)c1ccccc12 101068376 OTSFIGVORISYRO-HHHXNRCGSA-N 539.610 2.217 30 10 KEEE C=CCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)=C(O)C(=O)N2CCOC)c2ccccc21 101068500 YOAXAPHWVOUEFO-MUUNZHRXSA-N 551.621 2.383 30 10 KEEE COc1cc(/C=N/Nc2nnc(SCC(=O)N3CCN(Cc4nnc(C(C)C)o4)CC3)[nH]2)cc(OC)c1OC 104455655 QPLHEQRJOFIDFL-BRJLIKDPSA-N 559.653 2.219 30 10 KEEE 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]1O)C2=O 575133016 DWFFHRSGCPBMKD-QJQRGYFLSA-N 560.644 2.473 30 10 KEEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc2c(c1)OCCO2)c1ccc2c(c1)OCO2 1862630724 APBQDPZGLUNLQM-DEOSSOPVSA-N 508.527 2.487 30 10 KEEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCCc3ccccc32)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865724935 BMEWCDRDFIFNKB-OAQYLSRUSA-N 500.555 2.323 30 10 KEEE Cc1cc(N2CCN(C(=O)[C@H]3SCC(=O)N(C(C)C)[C@@H]3c3ccc(C#N)cc3)CC2)nc(N2CCOCC2)n1 1890710232 GUZWPAVPFQYFIQ-FTJBHMTQSA-N 549.701 2.236 30 10 KEEE Cc1nnc2ccc(N3CCCN(C(=O)[C@H]4SCC(=O)N(C(C)C)[C@@H]4c4ccc(C#N)cc4)CC3)nn12 1890906626 MTUOEUNUTZYGGE-RPBOFIJWSA-N 518.647 2.437 30 10 KEEE CC(=O)O[C@@H]1C[C@H]2C(=O)C=C3[C@@H](CC[C@]4(C)[C@@H]([C@@](C)(O)[C@H](O)CCC(C)(C)O)CC[C@@]34O)[C@@]2(C)C[C@H]1O 2080463921 UWFCFVQTAHITKV-VHZXZYLTSA-N 522.679 2.425 30 10 KEEE C[C@H](C[S@](C)(=O)=NS(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1)NC(=O)OC(C)(C)C 2282846568 LOWMNTLVGWXYHS-FZAOIFNZSA-N 523.508 2.283 30 10 KEEE CCOC(=O)[C@H]1CCCN(c2c(/C=C3/SC(=S)N([C@H]4CCS(=O)(=O)C4)C3=O)c(C)c(C#N)c(=O)n2CC)C1 100993859 KCUKFAPYNUZSAJ-FNPLVTCOSA-N 578.738 2.216 30 10 KEEE C=CCN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21 101075863 ICJUKFYVIBZQNW-JRPXNJEYSA-N 593.658 2.152 30 10 KEEE CC(=O)N[C@@H]1[C@H](O/N=C2\C(=O)N(CCCOc3ccccc3C)c3ccccc32)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 1615581177 IXFLTWRXZCPLHB-IYTRNRIXSA-N 639.658 2.188 30 10 KEEE C=CCNC(=O)C1=C(N)Oc2c(c(C(F)(F)F)nn2C)[C@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1864284922 MJCSEQDBXNSRIU-GOSISDBHSA-N 537.539 2.155 30 10 KEEE CSCC[C@H](NC(=O)c1ccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1)C(=O)Nc1cccc(C#N)c1 1866653893 AYKMSGPMTWZWQU-SFTDATJTSA-N 535.669 2.009 30 10 KEEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)OCC(C)C)cn1Cc1ccc(S(N)(=O)=O)cc1 1870425629 QENCHTBQRPNZMQ-UHFFFAOYSA-N 503.621 2.296 30 10 KEEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)NCc2ccccc2OC)cn1CCCN1CCOCC1 1870641588 KDRSRVPWKLQDKO-UHFFFAOYSA-N 524.662 2.448 30 10 KEEE C[C@@H]1CN(S(=O)(=O)c2nn(C)cc2B2OC(C)(C)C(C)(C)O2)C[C@@H](C)N1C(=O)OCc1ccccc1 2282498524 FTHDDGYVGUSJLW-QZTJIDSGSA-N 518.445 2.139 30 10 KEEE C=CCN1C(=O)N[C@H](c2cccc(Cl)c2)C2=C1CN(CC(=O)N1CCC[C@H](C(=O)OCC)C1)C2=O 34792189 VUDHBFBESKENAU-HTAPYJJXSA-N 500.983 2.490 30 10 KEEE COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@@]12C(=O)N(C)c1ccccc12 101068102 LNCCFUKTBKZYOG-MHZLTWQESA-N 539.610 2.217 30 10 KEEE CON(C)S(=O)(=O)c1cccc(C(=O)N2C[C@H](C)S/C2=N/c2cccc(S(=O)(=O)N(C)C)c2)c1 102902438 LBAQXPGAWHAEID-SKAIHHOBSA-N 526.662 2.384 30 10 KEEE COC(=O)CN(CC(=O)OC)CC1=C/C(=C(\c2cc(C)c(O)c(CN(CC(=O)OC)CC(=O)OC)c2)c2ccccc2S(=O)(=O)O)C=C(C)C1=O 150616432 QCZUZGPGSVSWND-IWBSIUBASA-N 728.773 2.001 30 10 KEEE COc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCO)ccc1OCCN1CCOCC1 1863966947 CBBVRVHMTYDHFX-XMMPIXPASA-N 541.557 2.275 30 10 KEEE COc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCN2CCOCC2)ccc1OCCN1CCOCC1 1863967239 ISSLDJCMYUEHCX-MHZLTWQESA-N 596.637 2.225 30 10 KEEE Cn1cc(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 2272034863 ZNXLPWKRUMALRB-UHFFFAOYSA-N 549.478 2.306 30 10 KEEE CCN(CC)C(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1N=Cc1ccc(O)c([N+](=O)[O-])c1 2328988650 UCMRCMUFPCCHAZ-INIZCTEOSA-N 503.585 2.459 30 10 KEEE Cc1ccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n2N)cc1 20918368 GDRXCZKSQXKEOS-ZVHZXABRSA-N 514.637 2.262 30 10 KEEE C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21 101068366 BDODSKCCJVQFFH-DFXYEROKSA-N 593.658 2.152 30 10 KEEE CCOC(=O)[C@@H]1C(=O)N[C@H](c2ccc3c(c2)OCO3)[C@@](C#N)(C(=O)OCC)[C@H]1c1ccc2c(c1)OCO2 253559968 AFNHEZIHTUCZNC-IFOBJOEFSA-N 508.483 2.351 30 10 KEEE CCNS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3ccc(C(=O)OC)cc3)n2)cc1 1084285970 OABMHVMLZXIMIP-UHFFFAOYSA-N 517.593 2.066 30 10 KEEE COc1ccc(CCN2C[C@H](C(=O)Nc3c(C#N)nnn3Cc3cc([N+](=O)[O-])cc4c3OCOC4)CC2=O)cc1OC 1870109490 WQARQBFUJXSUFW-GOSISDBHSA-N 577.554 2.020 30 10 KEEE Cc1c(C=C2SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(N2CCCCCC2)n(C)c(=O)c1C#N 2314463210 ZAVJUMXMYLWNJA-OAHLLOKOSA-N 506.675 2.334 30 10 KEEE COc1ccc(OC[C@H](O)Cn2c(NN=Cc3ccc(Br)cc3)nc3c2c(O)nc(=O)n3C)cc1 2327751609 RYJNCBPFLYQBNN-MRXNPFEDSA-N 543.378 2.493 30 10 KEEE CC(C)(C)OC(=O)N1CC([S@](C)(=O)=NS(=O)(=O)c2ccccc2B2OC(C)(C)C(C)(C)O2)C1 2282862548 DZMXRPRGADCMSI-YTTGMZPUSA-N 500.448 2.392 30 10 KEEE 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](O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@@]312 95630257 AYBKFVIPPCLFDH-NGTGBGAVSA-N 674.740 2.034 30 10 KEEE in-vitro 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/OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O 616587733 RXZBMPWDPOLZGW-XYOXVLPKSA-N 837.058 2.210 30 10 KEEE C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1nc(N(C)[C@H]2CN(C(=O)CC#N)CC[C@H]2C)c2cc[nH]c2n1 1848437122 AEZAMNULTIRGFO-QCFAMHMHSA-N 505.627 2.132 30 10 KEEE N#Cc1cccc(C(=O)Nc2nc(N3CCN(c4ccccc4F)CC3)nn2[C@@H]2CCS(=O)(=O)C2)c1 1870079349 OJDCYZCOLLJIBH-LJQANCHMSA-N 509.567 2.227 30 10 KEEE CC(=O)O[C@H]1[C@@H]2O[C@@]3(OC[C@@]45C[C@@H]6[C@H](C)CC[C@H]6[C@@]6(C=O)C[C@@H]4C=C(C(C)C)[C@]65C(=O)O)O[C@@H]2O[C@@H]1[C@@H]3O 2086889723 ULHRLJDDVCQHQE-DLGRAFGDSA-N 532.586 2.028 30 10 KEEE COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@@H](O)[C@H]3[C@@]2(C)CC1 2297639582 PUAPOUIPTCFMNT-IHFPSCJTSA-N 657.717 2.099 30 10 KEEE C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H](CCCS(=O)(=O)c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 204868070 XNVLRNPTUHLSGZ-OALUTQOASA-N 566.530 2.482 30 10 KEEE C#CCn1c(=NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)sc2cc(S(N)(=O)=O)ccc21 254400183 QCDZNIUVQDAWHD-IRXDYDNUSA-N 546.696 2.391 30 10 KEEE Cc1cc(S(=O)(=O)N2CCO[C@H](CNC(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282842122 SZHONSVLAJWJIM-OAHLLOKOSA-N 502.464 2.270 30 10 KEEE CC(C)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)NCc1cnc(B2OC(C)(C)C(C)(C)O2)s1 718813390 DYQKOQWGSFPGQW-UHFFFAOYSA-N 519.454 2.184 30 10 KEEE Cc1nn(CCO)c(C)c1C=NNc1nnc(SCC(=O)Nc2nnc(SCc3ccccc3)s2)n1N 1084646431 RBAJCHOXWPNXJN-UHFFFAOYSA-N 559.707 2.118 30 10 KEEE CCCCCCCCN=c1nc(N2CCN(CCO)CC2)[nH]c(=Nc2ccc(OC)c([N+](=O)[O-])c2)[nH]1 1871707580 ZDRXHMJQGBWIPX-UHFFFAOYSA-N 502.620 2.263 30 10 KEEE 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]1O 2037716155 ACTOXUHEUCPTEW-HIUPILPISA-N 843.065 2.325 30 10 KEEE CC1(C)OB(c2cc3c(s2)CCN(S(=O)(=O)CCN2C(=O)c4ccccc4C2=O)C3)OC1(C)C 2085450619 LOQCTHPWUJJYBM-UHFFFAOYSA-N 502.423 2.031 30 10 KEEE CC(C)(C)OC(=O)N[C@@H]1[C@@H]2CCO[C@@H]2[C@H]1NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282329358 LMQRIFPJDITIJN-IEAZIUSSSA-N 500.448 2.006 30 10 KEEE CO[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1NS(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282864498 GXWADOAETXEWKS-HOTGVXAUSA-N 502.464 2.350 30 10 KEEE C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=NOCC(=O)NCc5ccncc5)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)CO 2297640019 FRVGSEGYMCIAHB-GNCUPBPHSA-N 525.646 2.297 30 10 KEEE Nn1c(N/N=C/c2c(O)ccc3ccccc23)nnc1SCCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 104458677 BVJMKVHZURPNCX-OGLMXYFKSA-N 596.695 2.439 30 10 KEEE COc1ccc(N2NOC(=O)/C2=C\C(=NC(=O)c2ccccc2)C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc1 585673553 HREAJTHKPBMUDF-RRWFWNOTSA-N 553.575 2.451 30 10 KEEE CCNS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3ccc([N+](=O)[O-])cc3)n2)cc1 1083898240 HWKWLBIMQSOIAC-UHFFFAOYSA-N 504.554 2.188 30 10 KEEE 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\OCOCCOC)[C@@H](C)[C@H](O)[C@@]1(C)O 1085194945 RXZBMPWDPOLZGW-AMUUDAMSSA-N 837.058 2.210 30 10 KEEE CCCCCCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(O)c(OCC)c1 1865722822 ANIWWHSLXBHZLA-IBGZPJMESA-N 500.596 2.360 30 10 KEEE Cc1cccc(-n2ncc3c(=O)n4c(nc32)S[C@H](CC(=O)N2CCC[C@@H](Oc3nccnc3C#N)C2)C4)c1 1892230291 NAMXNEGVBMLWOH-RTBURBONSA-N 528.598 2.487 30 10 KEEE CCOC(=O)[C@@H]1CCCN(c2c(C=C3SC(=S)N([C@@H]4CCS(=O)(=O)C4)C3=O)c(C)c(C#N)c(=O)n2CC)C1 2314461396 KCUKFAPYNUZSAJ-IAGOWNOFSA-N 578.738 2.216 30 10 KEEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CC1 208084132 ILWFJROLJWAHJH-IBGZPJMESA-N 503.453 2.364 30 10 KEEE COc1ccc(CCN(CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)[C@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]2O)cc1OC 306122103 PMBMAYXZKGXGNE-JNLBEGFNSA-N 616.708 2.355 30 10 KEEE C=CCn1cc(OCC(=O)Nc2cccc([N+](=O)[O-])c2)c(=O)cc1CNc1ccc(S(N)(=O)=O)cc1 1870821917 WHCGRTWNEUUJCS-UHFFFAOYSA-N 513.532 2.220 30 10 KEEE COC(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)N2CCC(OCC#CCN3CCN(C(C)C)CC3)CC2)cc1 1891791595 USRLCZRWCSJAGP-NDEPHWFRSA-N 603.786 2.445 30 10 KEEE CN(C[C@@H]1CCN(S(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C1)C(=O)OC(C)(C)C 2282492657 PWBCTKMTCNNOOS-HNNXBMFYSA-N 501.480 2.461 30 10 KEEE CC(C)(C)OC(=O)NCC[S@](C)(=O)=NS(=O)(=O)Cc1cccc(B2OC(C)(C)C(C)(C)O2)c1 2282511766 OKPKMHPEWSVPFY-YTTGMZPUSA-N 502.464 2.438 30 10 KEEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCC(=O)NCc3ccc4c(c3)OCO4)C(=O)[C@@]12C 2297591324 RKOAFELVESRKPR-NDEPHWFRSA-N 534.521 2.203 30 10 KEEE CN(C)S(=O)(=O)c1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccs2)cc1 105545194 RPJUMAUCSPIONY-AGGMBTAESA-N 519.645 2.142 30 10 KEEE COc1cc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C/C=C(/C)Cl)cc(Br)c1O 106978680 QOAABAZIAANDEO-LKPDIPLSSA-N 511.764 2.499 30 10 KEEE CC(=O)N[C@H]1[C@H](O/N=C2\C(=O)N(CCCOc3cccc(C)c3)c3ccccc32)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 221839951 WQHOQBBHGBDTSL-RJKZBCOBSA-N 639.658 2.188 30 10 KEEE O=C(CCSc1nnc(N/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[nH]1)Nc1ccc2c(c1)C(=O)NC2=O 253562360 DEDWOQLXVJILDF-ZVBGSRNCSA-N 525.463 2.072 30 10 KEEE CN1C(=O)COc2ccc(NC(=O)NS(=O)(=O)c3ccc(CNC(=O)c4cccc(C#N)c4)cc3)cc21 1858678395 RUMHKONPLFILRH-UHFFFAOYSA-N 519.539 2.354 30 10 KEEE COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2CCNC(C)=O)ccc1OCCN1CCOCC1 1863981633 DMRXZKOISCTFJD-RUZDIDTESA-N 559.566 2.399 30 10 KEEE COc1ccc(-n2nnc(C#N)c2NC(=O)CCCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1OC 1870155406 LEHLNFRWPNQIBH-UHFFFAOYSA-N 505.447 2.079 30 10 KEEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2cccc([N+](=O)[O-])c2)cn1CCN1CCOCC1 1870397766 RWTLSJBHKBPNJL-UHFFFAOYSA-N 511.579 2.280 30 10 KEEE CN1CCN(CC#CCOC2CCN(C(=O)c3ccc(CNS(=O)(=O)c4cccc(F)c4)cc3)CC2)CC1 1891451586 WXATYJMHHCXMBH-UHFFFAOYSA-N 542.677 2.176 30 10 KEEE COc1cc(C=NNc2nnc(SCC(=O)Nc3cccc([N+](=O)[O-])c3)n2N)cc(OC)c1OC 1084415520 NBVGQZHNSJILFY-UHFFFAOYSA-N 502.513 2.103 30 10 KEEE CSCC[C@H](NC(=O)c1ccc(N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1ccc(C#N)cc1 1866910410 XMNSKOXCKKVPPP-RPBOFIJWSA-N 555.726 2.358 30 10 KEEE COc1ccc(N2C[C@H](c3nnc(SCC(N)=O)n3/N=C/c3cccc(OC)c3OC)CC2=O)cc1 1874199049 DFHUCPRPDFHBQB-QAYGKXGKSA-N 510.576 2.284 30 10 KEEE CC(C)(C)OC(=O)NCCN(CCO)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2282835382 UAYBQAONSXRZDH-UHFFFAOYSA-N 504.842 2.147 30 10 KEEE CC(C)(C)OC(=O)N[C@H]1C[C@@]2(NS(=O)(=O)c3ccc(B4OC(C)(C)C(C)(C)O4)s3)CO[C@H]1C2 2282865658 XBXYVAQQVWVIDZ-RXSFTSLZSA-N 500.448 2.150 30 10 KEEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NCCOC1CN(C(=O)OC(C)(C)C)C1 2362281936 GUYWDJHMDYUOOJ-UHFFFAOYSA-N 502.464 2.270 30 10 KEEE C=CCN1C(=O)COc2ccc(C(=O)[C@H](C)S(=O)(=O)CC(=O)Nc3ccc(OC)c(OC)c3)cc21 19951583 WZWJQZVWWYYUPP-HNNXBMFYSA-N 502.545 2.240 30 10 KEEE CCOC(=O)[C@@H]1CCCN(c2nc(=O)c3c([nH]2)NC(=O)[C@@H](C#N)[C@H]3c2cc([N+](=O)[O-])ccc2Cl)C1 203567770 ZSBDGSLMEOUAPU-DIOULYMOSA-N 500.899 2.335 30 10 KEEE NC(=NO)c1cc(Br)cnc1-n1cnc(I)c1I 386109690 LGDLADZJONDVNM-UHFFFAOYSA-N 533.893 2.334 30 10 KEEE CC(C)(C)OC(=O)N1C[C@H]2OCCN(S(=O)(=O)c3cscc3B3OC(C)(C)C(C)(C)O3)[C@@H]2C1 2282503645 CSBIXNODNHHFLY-HZPDHXFCSA-N 500.448 2.056 30 10 KEEE C=CCOc1ccc([C@H]2C(=C(O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)C(=O)C(=O)N2CCOC)cc1 2297744382 FMVGCSJZTRZQCC-DEOSSOPVSA-N 542.610 2.340 30 10 KEEE COC(=O)c1ccc(/C=N/Nc2nnc(SCC(=O)Nc3cccc(N4CCCC4=O)c3)n2N)cc1 20914122 RYCYIHMOPNGZJG-DHRITJCHSA-N 508.564 2.082 30 10 KEEE COc1cc(OC)c([C@H]2c3c(nc(NCc4ccc5c(c4)OCCO5)[nH]c3=O)NC(=O)[C@H]2C#N)cc1OC 72472397 YPBKQMXPBXNCCT-YCRPNKLZSA-N 519.514 2.403 30 10 KEEE Cc1c(/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(N2CCN(Cc3ccccc3)CC2)n(C)c(=O)c1C#N 100992311 AHBIZDITBLLAQB-BTVXTAIASA-N 583.761 2.276 30 10 KEEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)CCCS(=O)(=O)Cc3ccccc3)CC2)CC1 1890498177 KPQALXIQBYLKDV-UHFFFAOYSA-N 503.709 2.419 30 10 KEEE Cc1cc(C)c(C)c(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCC(OCC#CCN3CCN(C)CC3)CC2)c1C 1890981204 WNUMGJPPPZQPMY-MHZLTWQESA-N 544.762 2.332 30 10 KEEE CC(C)(C)OC(=O)N1CCC[C@@](O)(CNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282335915 WDZLXFIHXJGTHT-OAQYLSRUSA-N 502.464 2.088 30 10 KEEE Cn1nc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CCC[C@H](CNC(=O)OCc2ccccc2)C1 2282415499 INKHZGFSKLWFDB-LJQANCHMSA-N 518.445 2.046 30 10 KEEE CC(=O)N[C@@H]1[C@H](Oc2ccc(C(=O)C=Cc3ccco3)cc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 2297478053 OQUGHBWMRWLNMR-JGWHWLOXSA-N 543.525 2.211 30 10 KEEE COc1ccc(Cc2nnc(N3CCN([C@H](C)C(=O)Nc4ccc(C#N)cc4)CC3)nc2O)c(OC)c1 1859429806 MTMSFYAAWRWLIU-QGZVFWFLSA-N 503.563 2.206 30 10 KEEE C=CCN(CC=C)C(=O)[C@@H](CCSC)NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 1862251578 XEVMCYGAURKICH-HXUWFJFHSA-N 516.085 2.413 30 10 KEEE CC1(C)OB(c2ccc(CNS(=O)(=O)C[C@@](C)(F)CN3C(=O)c4ccccc4C3=O)cc2)OC1(C)C 2164494206 SKLJRDVZBZABLV-VWLOTQADSA-N 516.400 2.430 30 10 KEEE C=CCOc1ccccc1[C@@H]1C(C(=O)N[C@H](C)c2ccc(OC)cc2)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865729370 ZUOMUJLQVPJHNV-IIBYNOLFSA-N 518.570 2.229 30 10 KEEE C#CCOc1cn(Cc2ccc(S(N)(=O)=O)cc2)c(CNc2cc(OC)c(OC)c(OC)c2)cc1=O 1871008462 WUSHCZJKRGZIMY-UHFFFAOYSA-N 513.572 2.194 30 10 KEEE CC(C)(C)OC(=O)N[C@@H]1COCCN(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2282501883 CVUXACRHXYMXQA-INIZCTEOSA-N 502.464 2.103 30 10 KEEE C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3F)C(=O)N(Cc3cccc(N4CC(N5CCN(CC)CC5)C4)n3)C[C@H]2N1C(=O)NCc1ccccc1 2297719392 ZGNKNLOBYFTGRG-PUDHBBIYSA-N 725.870 2.489 30 10 KEEE COc1cc(C=Nn2cnnc2SCC(=O)NCc2ccccc2)ccc1OCCN1CCOCC1 2321336990 DZBWNAYIYUOHGQ-UHFFFAOYSA-N 510.620 2.288 30 10 KEEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)OCC(C)C)cn1CCc1ccc(S(N)(=O)=O)cc1 1870425503 YUXDNCVDDANQHX-UHFFFAOYSA-N 517.648 2.490 30 10 KEEE COC(=O)C(C)=C1C(=O)[C@H](O)[C@]2(C)C3=C(C[C@@H]4[C@]5(OC(=O)C(CO)=C5C[C@@H]5[C@H](COC(C)=O)[C@@H]6C[C@@H]6[C@]45C)[C@H]13)[C@@H]1C[C@@H]12 2053638987 UEHIWILSQZCXQY-KJWPUVPFSA-N 578.658 2.448 30 10 KEEE CC(C)(C)OC(=O)N1CC([S@](C)(=O)=NS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2267715884 FFIRTHWVXLMHBX-HKBQPEDESA-N 506.477 2.453 30 10 KEEE CC(C)(C)OC(=O)NCC[S@@](C)(=O)=NS(=O)(=O)Cc1cccc(B2OC(C)(C)C(C)(C)O2)c1 2282511765 OKPKMHPEWSVPFY-JGCGQSQUSA-N 502.464 2.438 30 10 KEEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@@H]1CCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 215686267 COFPXKILUFCHQP-HKUYNNGSSA-N 503.453 2.268 30 10 KEEE CO[C@@H]1[C@@H](O[C@H]2O[C@H](C)[C@H](O[C@@H]3C[C@](C)(O)[C@H](OC(=O)CC(C)C)[C@@H](C)O3)[C@@H](N(C)C)[C@@H]2O)[C@H](CC=O)C[C@H](C)C(=O)/C=C/[C@@H]2O[C@@H]2C[C@@H](C)OC(=O)C[C@H]1OC(C)=O 575338464 FQVHOULQCKDUCY-BZLJDZIGSA-N 841.989 2.433 30 10 KEEE CC(=O)NS(=O)(=O)c1ccc(NC(=O)C(C)(C)NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)cc1 1866857093 CZLWSZLQQPLISJ-HXUWFJFHSA-N 531.660 2.383 30 10 KEEE CC1=C[C@@H]2O[C@H]3C[C@H](OC(=O)/C=C\C=C\C(=O)OCCC4=CC(=O)OC4)[C@@](C)([C@@]2(CO)CC1)[C@@]31CO1 2080410531 XOXGHVBPGVBUAR-WMKZTZTKSA-N 500.544 2.092 30 10 KEEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NCC1(O)CC(NC(=O)OC(C)(C)C)C1 2282312927 DBFCBBVITYXVCK-UHFFFAOYSA-N 502.464 2.052 30 10 KEEE CC(C)(C)OC(=O)NC[C@]1(F)C[C@H](NS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C1 2282845380 RNOAVZXHFBXIPM-UWELNFAVSA-N 505.443 2.257 30 10 KEEE CC(=O)N[C@@H]1[C@H](Oc2ccccc2/C=C/C(=O)c2ccncc2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 254865599 PZCKOVFFNWZNEJ-VVTBNOHQSA-N 554.552 2.013 30 10 KEEE CC(C)NC(=O)CN1CCN(C(=O)CSc2n[nH]c(NN=Cc3cc(Br)c(O)c(Br)c3)n2)CC1 1084341782 LGPJRFHOJMEVPW-UHFFFAOYSA-N 618.356 2.242 30 10 KEEE CCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO[C@@H]1O[C@H](CS(=O)(=O)O)[C@H](O)[C@@H](O)[C@@H]1O 1534688775 PVPLOFLVMFDWJG-NAAPSUTFSA-N 556.715 2.084 30 10 KEEE biogenic C=CCOC(=O)c1sc(NC(=O)COc2cn(CCO)c(CN3C[C@@H](C)C[C@H](C)C3)cc2=O)nc1C 1870322904 CQNGNZBUVVTISC-IRXDYDNUSA-N 518.636 2.444 30 10 KEEE CC1(C)OB(c2cscc2S(=O)(=O)NC[C@@H]2CN(C(=O)OCc3ccccc3)CCO2)OC1(C)C 2267471386 SFCGVDDHEWCOPO-GOSISDBHSA-N 522.454 2.363 30 10 KEEE C[C@@H]1CN(S(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C[C@@H]1CNC(=O)OC(C)(C)C 2282832192 LCASTJGRBCKABP-CABCVRRESA-N 501.480 2.365 30 10 KEEE COc1cc(CNC(=O)CSc2n[nH]c(N/N=C/c3cc(OC)c(O)cc3[N+](=O)[O-])n2)cc(OC)c1 59039994 WTOJGTSIAXBPRX-AUEPDCJTSA-N 517.524 2.299 30 10 KEEE CC(=O)O[C@@H]1[C@@H](OC(C)=O)O[C@@](COCc2ccccc2)(COS(C)(=O)=O)[C@@H]1OCc1ccccc1 200690784 DZNOYTCPAYPNAK-NDBXHCKUSA-N 522.572 2.355 30 10 KEEE C[C@H](CCC/C=C/C=C/CCCC(=O)/C=C/C=C/CCCCCN(O)C(=N)N)[C@H](O)C[C@H](O)C[C@H](O)[C@@H](O)C(=O)NCC(=O)O 238750453 YRBWJHGUKBSDDE-GRHTYNHNSA-N 638.803 2.327 30 10 KEEE CCOC(=O)C1CCN(C(=O)NS(=O)(=O)c2ccc(CCNC(=O)c3cccc(C#N)c3)cc2)CC1 1858987895 QVPFTVLUDRWSFS-UHFFFAOYSA-N 512.588 2.204 30 10 KEEE C=CCNS(=O)(=O)c1ccc2nc(NC(=O)c3nn(-c4ccc(F)cc4)c(=O)cc3O)sc2c1 1866268635 CSUUDZUHVFKELX-UHFFFAOYSA-N 501.521 2.404 30 10 KEEE CC1(C)OB(c2ccccc2S(=O)(=O)N[C@@H]2COCCN(C(=O)OCc3ccccc3)C2)OC1(C)C 2282866311 HCWDUJNVKXTGFX-FQEVSTJZSA-N 516.425 2.302 30 10 KEEE CCCCCCCCCCCCCC(=O)N[C@H](CCCCN)C(=O)N[C@H](C)C(=O)N[C@H](CCCCN)C(=O)N[C@H](C)C(N)=O 1531862213 GGEXWRGHXPPRBY-FPCALVHFSA-N 625.900 2.410 30 10 KEEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCc2c[nH]c3ccccc23)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865713008 OEJFNXYINHYLPG-JOCHJYFZSA-N 527.581 2.184 30 10 KEEE CC[C@@H](NC(=O)c1ccc(N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1ccc(C#N)cc1 1866907824 AJDNZECDCDUTCO-DNQXCXABSA-N 509.632 2.014 30 10 KEEE C=CCn1cc(OCC(=O)OCCOCC)c(=O)cc1CN1CCN(Cc2ccc3c(c2)OCO3)CC1 1870671197 QEITVYIKNNIUSH-UHFFFAOYSA-N 513.591 2.039 30 10 KEEE Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)NC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1Cc1ccccc1 2282332815 GUYNMCYBPIBWCB-OAQYLSRUSA-N 575.541 2.119 30 10 KEEE COC(=O)[C@H](Cc1ccccc1)NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@@H]3[C@@]2(C)CC1 2297639488 WKOIITGIIRRQGT-VXLSDUIDSA-N 596.721 2.486 30 10 KEEE COc1ccc(CCN2C(=O)[C@@](NS(=O)(=O)c3nnc(N)s3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1OC 100681662 OTYDTZPSXDYQHX-JOCHJYFZSA-N 589.618 2.445 30 10 KEEE CC[C@@H](NC(=O)c1ccc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1ccc(C#N)cc1 1866907823 AJDNZECDCDUTCO-BJKOFHAPSA-N 509.632 2.014 30 10 KEEE Cc1nnc2ccc(N3CC(N(C)C(=O)[C@@H]4SCC(=O)N(C(C)C)[C@H]4c4ccc(C#N)cc4)C3)nn12 1890975918 VFIWWPLRWJNFCA-BJKOFHAPSA-N 504.620 2.045 30 10 KEEE Cn1nc(C(=O)N[C@@H]2CCOC[C@H]2NC(=O)OCc2ccccc2)c(B2OC(C)(C)C(C)(C)O2)c1Cl 2282044459 UNVARMLIRFLEQS-IAGOWNOFSA-N 518.807 2.186 30 10 KEEE Cc1ccc(S(=O)(=O)OC[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2O)cc1 198687880 ORNJEIYICYPRDK-ZSYZGHEHSA-N 528.601 2.020 30 10 KEEE Cc1nn(CCO)c(C)c1/C=N/Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)NCCC(C)C)cc2)[nH]1 253575569 UTVAMPJAJOOKIT-ZMOGYAJESA-N 563.710 2.112 30 10 KEEE O=CNCCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2F)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862423389 ASZJLFUGSLMSRS-HXUWFJFHSA-N 503.414 2.359 30 10 KEEE C=CCN(CC=C)c1nc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)n([C@@H]2CCS(=O)(=O)C2)n1 1870004858 OEMFPYLRKGZRFM-CQSZACIVSA-N 505.513 2.193 30 10 KEEE COc1cc(/C=N/n2c(CNC(C)=O)nnc2SCC(=O)Nc2ccccc2F)cc(OC)c1O 1874431374 QPMHSHSOBZKVIP-KIBLKLHPSA-N 502.528 2.389 30 10 KEEE CC(=O)[C@@]12CCC=CC(=O)O[C@@H]3C[C@H]4O[C@@H]5C=C(C)CC[C@]5(COC(=O)C=C(CCO1)[C@@H]2O)[C@@]3(C)[C@]41CO1 2080410511 LXIQXFWXXPJPEE-GZEVQBGPSA-N 528.598 2.500 30 10 KEEE CCn1c(N2C[C@H](C)O[C@@H](C)C2)c(C=C2SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314463269 ZYWPHCQQTRNCDX-OFQRWUPVSA-N 536.701 2.050 30 10 KEEE COC(=O)c1ccc(C=Nn2c(SCC(N)=O)nnc2[C@H]2CC(=O)N(c3ccc(OC)cc3)C2)cc1 2325880800 AVWPARRQDDTBLN-KRWDZBQOSA-N 508.560 2.053 30 10 KEEE COc1ccc(Cc2nnc(SCC(N)=O)n2N=Cc2cc3c(cc2[N+](=O)[O-])OCCO3)cc1OC 2326736285 PFBXFOBWNDDXFP-UHFFFAOYSA-N 514.520 2.025 30 10 KEEE C=CCn1cc(/C=N/Nc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NC(C)(C)C)cc3)n[nH]2)cn1 59832043 QWMYPIVLBDMIOJ-SSDVNMTOSA-N 517.641 2.441 30 10 KEEE CCCCn1c(N2CCN(CC)CC2)c(/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 100996606 OBHHBICPSZRYNH-SXZORUHJSA-N 563.771 2.359 30 10 KEEE O=C(C[C@@H](Cc1ccccc1)NC(=O)C[C@H](Cc1ccc(O)c(I)c1)C(=O)O)NO 111450558 SPYDLFCJSOZVCF-JKSUJKDBSA-N 526.327 2.253 30 10 KEEE COc1ccc(NC(=O)CSc2nnc(N/N=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2N)cc1OC 253576865 WJMYAVYWEOCNLF-ZVBGSRNCSA-N 517.484 2.002 30 10 KEEE COc1cc(=O)n(-c2ccccc2)cc1C(=O)N1CCC(OCC#CCN2CCN(C(C)C)CC2)CC1 1890533586 PYGSOBNTKYDUHM-UHFFFAOYSA-N 506.647 2.497 30 10 KEEE Cc1cc(B2OC(C)(C)C(C)(C)O2)c(C(=O)N2CCS(=O)(=O)CCN2C(=O)OC(C)(C)C)s1 2281943383 FUOZSDMQHCTTFK-UHFFFAOYSA-N 500.448 2.378 30 10 KEEE Cc1cc(S(=O)(=O)N[C@]2(CO)CCN(C(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282829480 FIXUPPMMDAFBPW-OAQYLSRUSA-N 502.464 2.006 30 10 KEEE COC[C@H]1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282862902 KBRAGLQUVKWNLC-OAHLLOKOSA-N 502.464 2.304 30 10 KEEE NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(N/N=C/c3cccc(Br)c3)n2)cc1 20832003 TYSKBBZARACVJE-AWQFTUOYSA-N 510.399 2.391 30 10 KEEE C=CCn1cc(/C=N/Nc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N(CC)CC)cc3)n[nH]2)cn1 59832047 RGQFEQNQUDOHMP-WSDLNYQXSA-N 517.641 2.395 30 10 KEEE CC(=O)Nc1ccc(S(=O)(=O)N/C=N/N/C=N/Nc2nnc(-c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)s2)cc1C 95862803 OQDSFMULWQQKGR-UHFFFAOYSA-N 562.550 2.155 30 10 KEEE COc1ccc(-n2c(=C(C#N)C(N)=O)sc(=Cc3cn(-c4ccccc4)nc3-c3cccnc3)c2=O)cc1 254392535 PHFHRPYBHORYPQ-UHFFFAOYSA-N 520.574 2.144 30 10 KEEE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](NC)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\O)[C@H](C)[C@@H](O)[C@]1(C)O 605693241 MPBKKWQXSHKTAP-AHIHFGJKSA-N 748.952 2.359 30 10 KEEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccc(O)c(O)c2)cc1 1862750997 HJXKESLNLJZRCU-OAQYLSRUSA-N 525.495 2.432 30 10 KEEE C=C(C)Cn1nc(C)c(-c2cc(C(=O)N3CCN(c4cc(N5CCOCC5)nc(C)n4)CC3)n[nH]2)c1C 1890989834 DXMFBFCLJAZDJC-UHFFFAOYSA-N 505.627 2.364 30 10 KEEE CC1(C)OB(c2cscc2S(=O)(=O)N[C@@H]2COCCN(C(=O)OCc3ccccc3)C2)OC1(C)C 2267465427 WGPKWCDHLLQCCR-SFHVURJKSA-N 522.454 2.363 30 10 KEEE COc1ccc(OC)c([C@@H]2C(=C(O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCN2CCOCC2)c1 2296110165 FSWDNKVDNPEJTD-XMMPIXPASA-N 506.559 2.414 30 10 KEEE C=CCN1C(=O)N[C@@H](c2cccc(Cl)c2)C2=C1CN(CC(=O)N1CCC[C@H](C(=O)OCC)C1)C2=O 34792187 VUDHBFBESKENAU-JTSKRJEESA-N 500.983 2.490 30 10 KEEE COC(=O)c1[nH]c(C)c(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(OC)c2OC)c1C 103091537 MLOYRUZPLZOBGL-MBDQKHHZSA-N 527.574 2.189 30 10 KEEE COc1ccc(Br)cc1/C=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccccc1 107285941 DCLWCIGUXIODHN-FVWOBLMASA-N 543.378 2.080 30 10 KEEE Cc1ccc(S(=O)(=O)OC[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O)cc1 198688348 ORNJEIYICYPRDK-PVIWCNJMSA-N 528.601 2.020 30 10 KEEE O=C1C=C(S(=O)(=O)O)c2cc([N+](=O)[O-])ccc2/C1=N/Nc1c/c(=N/Nc2ccc(Nc3ccc([N+](=O)[O-])cc3S(=O)(=O)O)cc2)c(=O)/c(=N\Nc2ccc([N+](=O)[O-])cc2)c1=O 208072074 OSOMBBZMHNCZCH-XOLHZVOISA-N 874.739 2.481 30 10 KEEE O=C(CCCCCNC(=O)CCCCCNC(=O)CCCC[C@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCC(=O)ON1C(=O)CCC1=O 248006924 UIHQNXWSOQGALQ-JLELKNTQSA-N 680.869 2.349 30 10 KEEE CC1(C)[C@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C 605704831 LPLVUJXQOOQHMX-ACOLGLFUSA-N 822.942 2.246 30 10 KEEE CC(=O)O[C@@H]1O[C@](COCc2ccccc2)(COS(C)(=O)=O)[C@@H](OCc2ccccc2)[C@H]1OC(C)=O 1307230392 DZNOYTCPAYPNAK-ZFFYZDHPSA-N 522.572 2.355 30 10 KEEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc([N+](=O)[O-])cc1 1863966467 RPTSZSAEMDZWLX-QFIPXVFZSA-N 540.485 2.185 30 10 KEEE C=CCN(CC=C)c1nc(NC(=O)C(C)(C)NC(=O)OCc2ccccc2)n([C@@H]2CCS(=O)(=O)C2)n1 1870004900 PCMQQJICHASXCF-LJQANCHMSA-N 516.624 2.460 30 10 KEEE COC(=O)[C@H](Cc1ccc(O)c(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 1565536292 VQJREPKBHCUTJQ-WKINKKTOSA-N 655.741 2.424 30 10 KEEE C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(Br)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)[C@H](O)CC(=O)O 1933263511 UBYHSGJSOSEOKS-KQBLQQJFSA-N 511.409 2.164 30 10 KEEE CN(Cc1sccc1B1OC(C)(C)C(C)(C)O1)S(=O)(=O)CCCN1C(=O)c2ccccc2C1=O 2039343419 OJDMOVXHZPXTAL-UHFFFAOYSA-N 504.439 2.495 30 10 KEEE CC(C)(C)OC(=O)N1CC2(C1)CN(S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1)CCO2 2288469500 RXXYGRIOJODZDF-UHFFFAOYSA-N 500.448 2.058 30 10 KEEE CCCN(CCC)C(=O)COc1ccc(C=Nn2c(CNC(C)=O)nnc2SCC(=O)OC)cc1OC 2330770271 LAGQSLDEMWJEHN-UHFFFAOYSA-N 534.639 2.098 30 10 KEEE C=C(C)C(=O)OC[C@@H](OC(=O)C(=C)C)[C@@H](OC(=O)C(=C)C)[C@H](OC(=O)C(=C)C)[C@H](CO)OC(=O)C(=C)C 101713136 HSLRYFFFLWXOBU-DOIPELPJSA-N 522.547 2.050 30 10 KEEE COc1ccc(C(C)=NNc2nc(SCCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n[nH]2)cc1OC 1084439209 YKJPSOVRYXXXEU-UHFFFAOYSA-N 519.609 2.426 30 10 KEEE N#C[C@@H](c1cccs1)N1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC(C(N)=O)CC2)CC1 1868795621 MKSSECXVCITCCN-GOTSBHOMSA-N 507.660 2.476 30 10 KEEE CC(C)(C)OC(=O)N1CCOC[C@@H]1CNS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282883422 AGIMCCGKWHSZJD-INIZCTEOSA-N 502.464 2.103 30 10 KEEE COc1ccc(C=NNc2cnn([C@H]3CCS(=O)(=O)C3)c(=O)c2Br)c(Br)c1O 2322660192 WXOGMXOFAKSOJN-JTQLQIEISA-N 536.202 2.288 30 10 KEEE COc1ccc([C@@H]2c3c(nc(NCc4ccc5c(c4)OCCO5)[nH]c3=O)NC(=O)[C@H]2C#N)c(OC)c1OC 72472388 WHBBAPNOVXNALE-KXBFYZLASA-N 519.514 2.403 30 10 KEEE COC(=O)[C@@H]1O[C@@H](Oc2ccc([C@H](C#N)C3(O)CCCCC3)cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 253614120 NYWMHDNYLGDOGH-JRGUPUORSA-N 547.557 2.061 30 10 KEEE in-vitro 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)COCCOC)[C@@H]2O)[C@](C)(O)C[C@H](C)/C(=N\O)[C@H](C)[C@@H](O)[C@@]1(C)O 575232267 IMMLOPKYAWSSNJ-VVHZCEPXSA-O 838.066 2.182 30 10 KEEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)/C(=C\Nc3ccc(C(=O)N4CCNC(=O)C4)cc3)C(=O)C[C@H]1C)C2=O 1615242866 HKYPJFSMZJRQSR-BOBQCSIASA-N 567.982 2.417 30 10 KEEE N#Cc1ccc(Cn2nnc3c(=O)n(CC(=O)Nc4ccc(I)cc4)cnc32)cc1 1870105057 XPUHMVXVFZNCSD-UHFFFAOYSA-N 511.283 2.151 30 10 KEEE COc1cc(-n2nnc(C#N)c2NC(=O)[C@H](C(C)C)N2C(=O)c3ccccc3C2=O)cc(OC)c1OC 1870143691 WXJFDGDCWFGFJM-FQEVSTJZSA-N 504.503 2.424 30 10 KEEE CC1(C)OB(c2cccc(CNS(=O)(=O)C[C@](C)(F)CN3C(=O)c4ccccc4C3=O)c2)OC1(C)C 2164488411 WMEKJEJYWIAHKS-RUZDIDTESA-N 516.400 2.430 30 10 KEEE CN(C[C@H](O)CN(C)S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1)C(=O)OC(C)(C)C 2282413639 HSDVVQAZEWGIOD-INIZCTEOSA-N 504.480 2.037 30 10 KEEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)[C@@H]2COC[C@H]21 2282862278 APEOQGWAGMTWSE-HZPDHXFCSA-N 500.448 2.056 30 10 KEEE COCC1(CNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CN(C(=O)OC(C)(C)C)C1 2282864879 MIUQUCQJESDVSP-UHFFFAOYSA-N 502.464 2.209 30 10 KEEE CC(C)(C)OC(=O)N[C@H](CCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12)C(=O)ON1C(=O)CCC1=O 255971640 FIYZGAUPFFOJCA-VZUSRKGYSA-N 682.841 2.176 30 10 KEEE C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H](CCS(C)(=O)=O)C(=O)O 757233504 AFNCNVVHWHXVIQ-FCHUYYIVSA-N 500.573 2.474 30 10 KEEE 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@@]1(C)O 1565536614 KYTWXIARANQMCA-PXJUUITISA-N 748.952 2.047 30 10 KEEE CCCCCCCCN=c1nc(Nc2ccc(S(N)(=O)=O)cc2)[nH]c(N2CCN(C(C)=O)CC2)n1 1871510186 VPAMJGQGBBFAPD-UHFFFAOYSA-N 504.661 2.125 30 10 KEEE C=CCN=c1nc(N2CCN(C/C=C/c3ccccc3)CC2)[nH]c(=Nc2ccc3c(c2)C(=O)N(C)C3=O)[nH]1 1871632514 OQDVDJOTJVPQAO-JXMROGBWSA-N 510.602 2.118 30 10 KEEE CCCCN(C)S(=O)(=O)c1ccc(C(=O)N2CCC(OCC#CCN3CCN(CC)CC3)CC2)cc1 1891612581 SQGAYQDCWRYPQZ-UHFFFAOYSA-N 518.724 2.369 30 10 KEEE CC(=O)O[C@@H]1C[C@]2(O)C(COC(=O)[C@H](OC(=O)CC(C)C)C(C)C)=CO[C@H](OC(=O)CC(C)C)[C@H]2[C@]12CO2 2069382580 QPMVBTMUWDUUTJ-HWZURCHTSA-N 540.606 2.425 30 10 KEEE CC(C)(C)OC(=O)N1CC[C@@H](NS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)[C@@H](F)C1 2282846244 HFLNMXGNPYZAHL-UONOGXRCSA-N 505.443 2.209 30 10 KEEE CCOc1c(Br)cc(C=Nn2c(CNC(C)=O)nnc2SCC(=O)OC)cc1OC 2330772709 GIQVFSQHMXBAIW-UHFFFAOYSA-N 500.375 2.231 30 10 KEEE COC(=O)c1ccc([C@H]2/C(=C(/O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)cc1 102709477 HCWMIKKUSIOJFV-MYXKAAJQSA-N 522.554 2.388 30 10 KEEE CCOc1ccc(NC(=O)CSc2nnc(N/N=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2N)cc1 253560478 AWBBBYUKUUEHKQ-UFFVCSGVSA-N 501.485 2.384 30 10 KEEE O=C(COCC1[C@@H]2CCC#CCC[C@@H]12)NCCOCCOCCOCCNC(=O)COC[C@@H]1[C@H]2CCC#CCC[C@H]21 2049382337 GQTSPAHINKYTJN-CURFQXNNSA-N 572.743 2.181 30 10 KEEE CN(C[C@@H]1COCCN1C(=O)OC(C)(C)C)S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282510451 YPDSPGUQKGNIQF-OAHLLOKOSA-N 502.464 2.304 30 10 KEEE N#Cc1cccc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)Oc3ccc4c(c3)OCC(=O)N4)cc2)c1 1859008273 NAZDSWBKDPILGJ-UHFFFAOYSA-N 520.523 2.339 30 10 KEEE CC[C@H]1OC(=O)C[C@@H](OC(C)=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC 2037723431 SXJMWODQOMKONK-DHWQRBLESA-N 958.149 2.404 30 10 KEEE CC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N=c1nc(B2OC(C)(C)C(C)(C)O2)[nH]s1 2248402341 VRLFFQOXDZUFIO-INIZCTEOSA-N 532.428 2.225 30 10 KEEE CO[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 2282313713 OROZIOVWXYIOOE-CABCVRRESA-N 502.464 2.268 30 10 KEEE CCOC(=O)N1CCN(c2c(C=C3SC(=S)N(C[C@@H]4CCCO4)C3=O)c(C)c(C#N)c(=O)n2C)CC1 2297464219 IBFFNDIIZAPXDY-INIZCTEOSA-N 531.660 2.224 30 10 KEEE Cc1ccc(S(=O)(=O)/N=C(\CN2CCOCC2)N2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1 19877346 ZIFMUBONOQTICR-OCOZRVBESA-N 520.677 2.077 30 10 KEEE CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)/N=C(\O)NC3CCC(C=O)CC3)cc2)C1=O 97974118 WGMSSGLGJXZLFM-UHFFFAOYSA-N 504.609 2.457 30 10 KEEE COCCN1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]2CN(C(=O)c3cccc(C#N)c3)C[C@H]2c2cccc(c2)OCC(=O)N[C@H](CC(C)C)C1=O 952863011 QEFKMNWRHSZNCJ-NUXXNWGHSA-N 722.843 2.408 30 10 KEEE 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](CO)C(=O)O)C(C)C)CC[C@@]4(C)[C@@H]3CC[C@]21C 1565535722 BMCVYNOMKBSIRU-LIANSAOWSA-N 571.715 2.389 30 10 KEEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](CC(=O)O)C(=O)O 1565537040 HXFUJZUMEQLQDU-LHIIHDCYSA-N 561.628 2.186 30 10 KEEE COc1ccc(Cn2nnc(C#N)c2NC(=O)CN2C(=O)c3ccc(Br)cc3C2=O)cc1F 1870112062 NSMPQPBYVKGDFA-UHFFFAOYSA-N 513.283 2.343 30 10 KEEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)N[C@@H](C)CC)cn1Cc1ccc(S(N)(=O)=O)cc1 1870527466 FHLJZHDPSLPONC-IBGZPJMESA-N 502.637 2.012 30 10 KEEE COCC1(CNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CN(C(=O)OC(C)(C)C)C1 2282499007 MCZLOBJHRUWFNA-UHFFFAOYSA-N 502.464 2.209 30 10 KEEE C[C@@H](C[S@](C)(=O)=NS(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1)NC(=O)OC(C)(C)C 2282846569 LOWMNTLVGWXYHS-PVDMYPHGSA-N 523.508 2.283 30 10 KEEE Cc1ccc(-n2c(=O)/c(=C/c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)s/c2=C(\C#N)C(=O)N2CCCC2)cc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c1nc(SCc2cc(=O)c(OCC(=O)N(C)C[C@@H]3CCCO3)cn2CCO)c(C#N)c(C)c1C 1870298943 DVNNMEIGRXCGOE-FQEVSTJZSA-N 500.621 2.341 30 10 KEEE C=CCn1cc(OCC(=O)Nc2ccc(I)cc2C)c(=O)cc1CN(C)CCO 1870388204 MDGLOUCBUPJFPE-UHFFFAOYSA-N 511.360 2.389 30 10 KEEE COc1cc(/C=N/n2cnnc2SCC(=O)NC2CCCCC2)ccc1OCCN1CCOCC1 1874538606 NTAUYMPRDZZUNM-WGOQTCKBSA-N 502.641 2.421 30 10 KEEE CC(=O)O[C@H](C)/C=C/C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@@H]2O[C@H](CC(=O)O)C[C@]3(CO3)[C@H]2O)O[C@@H]1C 2325712036 GJKQDOMCDFJANR-RIPYLSQDSA-N 535.634 2.447 30 10 KEEE O=C1N[C@H](Cc2ccccc2)C(=O)N2CCCC[C@@H]2C(=O)N[C@H](CCCCCC(=O)[C@@H]2CO2)C(=O)N[C@H]1Cc1ccccc1 85598467 GXVXXETYXSPSOA-JLAXRDTJSA-N 602.732 2.239 30 10 KEEE CCOC(=O)C1CCN(c2c(/C=C3/SC(=S)N(CCCC(=O)O)C3=O)c(C)c(C#N)c(=O)n2C)CC1 100992738 ILPSRNZAISUDMH-LDADJPATSA-N 532.644 2.411 30 10 KEEE COc1ccc(N2NOC(=O)/C2=C/C(=NC(=O)c2ccccc2)C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1 585673903 YGINJGUCTJXRFL-MJXHVHKNSA-N 543.536 2.221 30 10 KEEE C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CSc3nnc(NN=Cc4cccc(O)c4)n3N)cc2)C1 1083992092 ZGUNVFRDTCVDRR-MRXNPFEDSA-N 544.663 2.295 30 10 KEEE CC(=O)N[C@@H]1[C@H](O/N=C2\C(=O)N(CCCOc3ccc(C)cc3)c3ccccc32)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 1615581246 YMXXLFZBXQQWPC-OWJJTWTNSA-N 639.658 2.188 30 10 KEEE C=CCn1cc(OCC(=O)Nc2ccc(C(=O)OC(C)C)cc2)c(=O)cc1CN1CCN(C(C)=O)CC1 1870390667 RPIXZUYKWLVSFO-UHFFFAOYSA-N 510.591 2.281 30 10 KEEE N#CC(C(=O)NCCN1CCOCC1)=c1sc(=Cc2ccsc2)c(=O)n1-c1ccc(Cl)c(Cl)c1 2059845843 MTMYITQCAUYILR-UHFFFAOYSA-N 535.478 2.219 30 10 KEEE Cc1cc(S(=O)(=O)N2CCOC[C@H]2CNC(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282842495 ZAUGOXGGGPDWKS-OAHLLOKOSA-N 502.464 2.270 30 10 KEEE CC(C)(C)OC(=O)NC[C@]1(O)CCCN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282862376 BSGCAKNNOWOQTJ-OAQYLSRUSA-N 502.464 2.088 30 10 KEEE CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](O)CO[P@](=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@@H](O)[C@H]1O 2333314565 UGDOFRYHDCDVHD-LMWVKFDUSA-N 598.667 2.248 30 10 KEEE CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C=Cc3scnc3C)CS[C@H]12)c1csc(=N)[nH]1 1857578671 AFZFFLVORLEPPO-DYESRHJHSA-N 620.735 2.128 30 10 KEEE N#Cc1nnn(-c2ccc(N3CCCC3)cc2)c1NC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O 1870155678 ZJLYRECRANGHHT-UHFFFAOYSA-N 500.475 2.272 30 10 KEEE COc1cc(CNS(=O)(=O)CCCN2C(=O)c3ccccc3C2=O)ccc1B1OC(C)(C)C(C)(C)O1 2289560056 AWZCDENQBMBOJF-UHFFFAOYSA-N 514.409 2.100 30 10 KEEE CC(C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)Nc1ccc([N+](=O)[O-])cc1 49772306 QQVNCBCBFNWLJX-FCEKVYKBSA-N 644.733 2.254 30 10 KEEE 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\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O 242649231 RXZBMPWDPOLZGW-YZOOABIRSA-N 837.058 2.210 30 10 KEEE C=CCOC(=O)[C@H]1O[C@@H](OC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)[C@@H](O)[C@H](O)[C@@H]1O 253377259 WNQJKISLWOVAQH-YPSHPOCOSA-N 512.342 2.360 30 10 KEEE CCCCn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CN1CCN(CCO)CC1 1870323677 CADQCXQKFGNCNP-UHFFFAOYSA-N 513.664 2.198 30 10 KEEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2nc(C)c(C(=O)OCC)s2)cn1C[C@H](C)O 1870587457 RREFIAOCRQKEEH-INIZCTEOSA-N 504.609 2.362 30 10 KEEE C=CCNC(=O)NC(=O)C[S@](=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 1882592940 VMYLNPBBIMUOQF-MCTOTANMSA-N 513.572 2.129 30 10 KEEE C[C@H](C[S@@](C)(=O)=NS(=O)(=O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1)NC(=O)OC(C)(C)C 2282349055 UBGREIRANYWOSF-ORCIVFGKSA-N 503.452 2.081 30 10 KEEE COc1cc(C=Nn2c(SC)nnc2[C@@H]2CC(=O)N(C(C)C)C2)ccc1OCCN1CCOCC1 2328989032 VYZFMEUCARTCNP-LJQANCHMSA-N 502.641 2.326 30 10 KEEE CC(C)(C)OC(=O)N1CC(OCCCNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2362307337 BNQUWAWFWRMVQM-UHFFFAOYSA-N 502.464 2.352 30 10 KEEE CC[C@@H]1OC(=O)[C@H](C)[C@H](O)[C@@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@](C)(OC)C[C@H](C)C(=O)/C(C)=C/[C@@]1(C)O 102210523 GVPDZXPAAWSLFA-GSGQSOADSA-N 571.752 2.464 30 10 KEEE C=CCN1C(=O)C(=NNC(=S)Nc2ccccc2F)c2cc(S(=O)(=O)N3CCOCC3)ccc21 254730278 REWYLEITUFMHNR-UHFFFAOYSA-N 503.581 2.070 30 10 KEEE COc1cc(C=NNc2nnc(SCC(=O)Nc3cccc(NC(C)=O)c3)n2N)cc(OC)c1OC 1084272608 KFOCAGAQDBBFBB-UHFFFAOYSA-N 514.568 2.153 30 10 KEEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2nc(C)c(C(=O)OCC)s2)cn1CCCO 1870587228 IVKLKFAJWFXGLG-UHFFFAOYSA-N 504.609 2.364 30 10 KEEE CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1O[C@](C#N)(c2ccc3c(N)ncnn23)[C@@H](O)[C@H]1O)Oc1ccccc1 1903860456 RWWYLEGWBNMMLJ-ABSWXNPSSA-N 602.585 2.312 30 10 KEEE CCCCCCCCCC(=O)O[C@@H]1[C@@H](O[C@]2(CO)O[C@H](CO)[C@H](O)[C@@H]2OC(=O)CC(C)C)O[C@H](CO)[C@H](OC(=O)C(C)C)[C@H]1OC(=O)C(C)C 2040075273 LOTLMZWGLBOKFL-MYAQLGGZSA-N 720.850 2.307 30 10 KEEE CC1(C)OB(c2cncc(S(=O)(=O)N3CCC[C@@H](NC(=O)OCc4ccccc4)C3)c2)OC1(C)C 2278537495 SALRXIKLSKOPKP-HXUWFJFHSA-N 501.414 2.460 30 10 KEEE CC(=O)N[C@@H]1[C@H](Oc2ccccc2C=CC(=O)c2ccncc2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 2296748018 PZCKOVFFNWZNEJ-QBROEMLDSA-N 554.552 2.013 30 10 KEEE CO[C@H]1/C=C/C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H]1OC(=N)O)C2=O 888084620 KUFRQPKVAWMTJO-FSNWSVDDSA-N 616.756 2.327 30 10 KEEE CC[C@@H]1C[C@@H]2C[C@H]3[C@H](C(=O)C[C@H]4C=CC(O)=C5C(=O)N[C@@H](C5=O)[C@@H](O)CCNC(=O)C=CC[C@H]43)[C@@H]2[C@@H]1C 1616183727 GXFBXYRIFPTSTH-IXDYBJNRSA-N 510.631 2.389 30 10 KEEE biogenic C=CCN(CC=C)C(=O)[C@@H](Cc1ccccc1)NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1 1868596359 QZTWZZQPYXZRMK-RUZDIDTESA-N 510.660 2.164 30 10 KEEE C=CCn1cc(OCC(=O)N=c2nc3nc(C)cc(C)n3[nH]2)c(=O)cc1CNc1cccc(N(C)C)c1 1870852539 GZLLKUOXPUEZNX-UHFFFAOYSA-N 502.579 2.206 30 10 KEEE CCN1CCN(CC#CCOC2CCN(C(=O)[C@H](Cc3ccccc3)NC(=O)COc3ccccc3)CC2)CC1 1891460040 XCPYFNQZWCZWBM-PMERELPUSA-N 546.712 2.441 30 10 KEEE Cc1sc(C(=O)N2CCS(=O)(=O)CCN2C(=O)OC(C)(C)C)cc1B1OC(C)(C)C(C)(C)O1 2281952152 SIBQNIMEYPFWLZ-UHFFFAOYSA-N 500.448 2.378 30 10 KEEE C[C@@H](NS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1)C1(O)CN(C(=O)OC(C)(C)C)C1 2282833842 LHWGUCPXPBWAFP-GFCCVEGCSA-N 522.882 2.349 30 10 KEEE Cc1nc(S(=O)(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)c(B2OC(C)(C)C(C)(C)O2)n1C 2282873246 IVJUVNRFMSZSGA-UHFFFAOYSA-N 587.549 2.068 30 10 KEEE COCCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1ccc(F)cc1 2297746419 RNLHGPNOCFPVCB-JOCHJYFZSA-N 518.563 2.305 30 10 KEEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nc(SCC(=O)Nc2nncs2)n[nH]1 1084029417 SVYJARPWQSQBRI-UHFFFAOYSA-N 525.624 2.164 30 10 KEEE COc1ccc(C(=O)CSc2nnc(NN=Cc3cc(OC)c(OC)c(OC)c3)n2N)cc1OC 1084498524 VXIFGJSCYRWJQV-UHFFFAOYSA-N 502.553 2.456 30 10 KEEE COc1ccc(N2C[C@@H](c3nnc(SCC(N)=O)n3/N=C/c3cc(OC)ccc3OC)CC2=O)cc1 1874199224 IYWOTCHWNFCSQB-NXUGVVLJSA-N 510.576 2.284 30 10 KEEE CN(C[C@@H]1COCCN1C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282353169 FOTSMBPOPBSFPX-OAHLLOKOSA-N 502.464 2.304 30 10 KEEE CC(=NNc1nc(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n[nH]1)c1ccccn1 1084122058 SWSJCMLWDHANRY-UHFFFAOYSA-N 530.636 2.178 30 10 KEEE CN1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(NN=Cc4c[nH]c5ccccc45)n3)cc2)CC1 1084447137 WBRCBXKPWBQAMV-UHFFFAOYSA-N 553.674 2.399 30 10 KEEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCc2ccc(C)cc2)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865726797 AKRYGSOVJNZVOA-OAQYLSRUSA-N 502.571 2.011 30 10 KEEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCCCc2ccccc2)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865727781 LJXMFOQKPBXLMB-QFIPXVFZSA-N 516.598 2.483 30 10 KEEE COC(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)N2CCN(c3ncccc3C#N)CC2)cc1 1892367489 WPYKGHUQGCINKV-OAQYLSRUSA-N 512.592 2.024 30 10 KEEE COCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 2296157074 FUSSCEUZVFNMDZ-NRFANRHFSA-N 534.587 2.031 30 10 KEEE Cc1c(C=C2SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(N2CCN(c3ccccc3F)CC2)n(C)c(=O)c1C#N 2314457322 FDJHPUWJMVQQJJ-QGZVFWFLSA-N 587.724 2.419 30 10 KEEE Cc1cc(C)nc(N/C(=N/C(=S)NCCCN2CCOCC2)N2CCN(c3ccc(F)cc3)CC2)n1 14160853 NPRJZJJKLNQLHG-UHFFFAOYSA-N 514.675 2.419 30 10 KEEE CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21)C(=O)ON1C(=O)CCC1=O 72399482 FIYZGAUPFFOJCA-RJESQKRESA-N 682.841 2.176 30 10 KEEE in-vitro C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCCOC)c2ccccc21 101068068 QNURPUTYSDACEX-MHZLTWQESA-N 539.610 2.239 30 10 KEEE CCOC(=O)[C@@H]1CCCN(c2nc(O)c3c(n2)NC(=O)[C@H](C#N)[C@H]3c2ccc(OC)c(OC)c2OC)C1 256032319 CCVKGIXARICIOP-FRFSOERESA-N 511.535 2.211 30 10 KEEE CC(=O)N[C@@H]1[C@H](O/N=C2\C(=O)N(CCCOc3cccc(C)c3)c3ccccc32)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 1615581210 WQHOQBBHGBDTSL-IYTRNRIXSA-N 639.658 2.188 30 10 KEEE Cc1ccc([C@H](C#N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc3c(c2)C(=O)N(CC(=O)O)C3=O)cc1 1867654604 YHJCMKJHTKABCV-RPWUZVMVSA-N 524.533 2.398 30 10 KEEE C#CCNC(=O)[C@@H](C)S(=O)(=O)C(C)(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 1882493959 GRKNJHZSSJNHAQ-OPAMFIHVSA-N 512.584 2.310 30 10 KEEE N#C[C@](N)(Cn1cnc(I)c1I)C1(Br)CC1 1995113694 MVDPKGDHDOTXBZ-VIFPVBQESA-N 506.911 2.241 30 10 KEEE C[C@H](c1nscc1B1OC(C)(C)C(C)(C)O1)N(C)S(=O)(=O)CCN1C(=O)c2ccccc2C1=O 2066527128 PQRVNKRZBDAIJY-CQSZACIVSA-N 505.427 2.061 30 10 KEEE CC(C)(C)OC(=O)NCC[S@@](C)(=O)=NS(=O)(=O)c1ccc(F)c(B2OC(C)(C)C(C)(C)O2)c1 2282843281 LARUHEQIFPUPSL-JGCGQSQUSA-N 506.427 2.436 30 10 KEEE CC(C)(C)OC(=O)N1CCO[C@H](CCNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282871577 JFJIWONXEMVECR-OAHLLOKOSA-N 502.464 2.352 30 10 KEEE CCC[C@@H](NC(=O)c1ccc(N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1ccc(C#N)cc1 1866908764 LTEXLGLWBKQELJ-JWQCQUIFSA-N 523.659 2.405 30 10 KEEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)NCc2ccccc2OC)cn1CCN1CCOCC1 1870641023 KSQMOJODUKRWSK-UHFFFAOYSA-N 510.635 2.058 30 10 KEEE CC(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)N2CCC(COc3nccnc3C#N)CC2)cc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c3cccc(S(=O)(=O)N(C)C)c3)=C(O)C(=O)N2CCCOC)c2ccccc21 101075657 YSCRRXUGVCTONF-MHZLTWQESA-N 541.626 2.463 30 10 KEEE COc1ccc(/C=c2\sc3n(c2=O)C(N)=C(C(=O)c2ccccc2)[C@@H](c2ccc(OC)cc2)C=3C(N)=O)cc1 101461691 KUNRWDQXJRHPSZ-YTMAHBJJSA-N 539.613 2.199 30 10 KEEE CC(C)(C)OC(=O)N1CCC[C@@](CO)(NS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282339154 WGISVGSJNQTZNN-OAQYLSRUSA-N 502.464 2.088 30 10 KEEE CC(=O)Oc1ccc(C[C@@H](NC(=O)c2ccc3c(c2)C(=O)N(CC(=O)O)C3=O)C(=O)N[C@H](C#N)c2ccc(C)cc2)cc1 1867654042 OHXWVLDIRJOSCK-CLJLJLNGSA-N 582.569 2.323 30 10 KEEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@@H](C)C1(O)CN(C(=O)OC(C)(C)C)C1 2282309279 CLCXYAYSSSZLBQ-AWEZNQCLSA-N 502.464 2.004 30 10 KEEE CN(CC[S@](C)(=O)=NC(=O)c1nn(C)c(Cl)c1B1OC(C)(C)C(C)(C)O1)C(=O)OC(C)(C)C 2282553364 WXTYEBDFZHDKSG-XIFFEERXSA-N 504.846 2.478 30 10 KEEE COc1ccc(OC)c([C@H]2C(=C(O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCN2CCOCC2)c1 2296110164 FSWDNKVDNPEJTD-DEOSSOPVSA-N 506.559 2.414 30 10 KEEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nnc(SCC(=O)NCc2ccccc2)n1N 1084083967 TUJNGGIJBQLCJV-UHFFFAOYSA-N 546.661 2.177 30 10 KEEE Cc1nn(-c2ccccc2)c(N2CCCCC2)c1C=NNc1nc(Sc2nc3c(c(=O)n(C)c(=O)n3C)n2C)n[nH]1 1084294774 JNGMJSJQJOGOFT-UHFFFAOYSA-N 574.675 2.170 30 10 KEEE COc1ccc(OC)c(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n[nH]2)c1 1084443838 ZQEXRLXAZUGYOM-UHFFFAOYSA-N 561.646 2.020 30 10 KEEE CC(=O)Oc1ccc(C[C@@H](NC(=O)c2cc(C)cc(S(N)(=O)=O)c2)C(=O)Nc2ccc(C#N)cc2)cc1 1867235703 VSFMDPSSLNTMJM-XMMPIXPASA-N 520.567 2.419 30 10 KEEE CCN1CCN(CC#CCOC2CCN(C(=O)c3nc4nccnc4cc3Br)CC2)CC1 1890347516 ITTYXMJFRPGSAA-UHFFFAOYSA-N 501.429 2.049 30 10 KEEE CCOC(=O)c1sc(NC(=O)CSc2nnc(N/N=C/c3cccc(O)c3)n2N)c(C#N)c1C 20914695 XQHPQHABKXODMI-NUGSKGIGSA-N 500.566 2.293 30 10 KEEE CCOc1ccccc1N1C(=O)C(Sc2nc(C)cc(C)c2C#N)=C(N2CCN(CCO)CC2)C1=O 526694175 JGLUCKDODSNJJQ-UHFFFAOYSA-N 507.616 2.456 30 10 KEEE COc1ccc(C=NNc2nc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n[nH]2)cc1OC 1084132536 AWXZDVVYXDCKKS-UHFFFAOYSA-N 575.673 2.410 30 10 KEEE CCOC(=O)c1sc(NC(=O)CSc2nnc(NN=Cc3ccc(C(=O)OC)cc3)n2N)c(C#N)c1C 1084319473 GTJVSLPYMFLBPL-UHFFFAOYSA-N 542.603 2.374 30 10 KEEE CC(=NNc1nc(N2CCOCC2)nc(N2CCOCC2)n1)c1ccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1 1084520665 NWOCEOXDICKZHO-SZPZYZBQSA-N 534.621 2.061 30 10 KEEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1C(=O)O)c1ccc2c(c1)OCCO2 1862608239 JSBKCGJPRVZQIX-QHCPKHFHSA-N 508.527 2.457 30 10 KEEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCN2CCOCC2)=C(N)Oc2c1c(C)nn2-c1ccccn1 1864318994 KIJTZBQIUWCSBA-DEOSSOPVSA-N 516.602 2.284 30 10 KEEE CCCCCCCCCCn1cc(OCC(=O)NCCOC)c(=O)cc1CN1CCN(CCO)CC1 1870524702 CSDHDJCFCDAVOQ-UHFFFAOYSA-N 508.704 2.240 30 10 KEEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C(=C(C)NCCn3c(=O)c(=O)[nH]c4ccccc43)C(=O)C[C@H]1C)C2=O 2297731070 VTABLGRBGYILBA-QYSRSOONSA-N 567.982 2.416 30 10 KEEE CN(C)c1ccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)[nH]2)cc1 104436204 QPNNGDPRRVYJBH-BUVRLJJBSA-N 544.663 2.068 30 10 KEEE COc1cc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(S(N)(=O)=O)cc3)[nH]2)cc(OC)c1OC 104455884 SWGIWMKAFIKUDR-FSJBWODESA-N 535.608 2.045 30 10 KEEE CC(C)C1=CC(=O)[C@](C)([C@@H]2[C@H](O)C[C@]3(C)[C@@H]4CC=C5[C@@H](CC[C@@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O[C@@H]6O[C@H](C)[C@H](O)[C@@H](O)[C@@H]6O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O1 575447955 WPXIIGGPWPYUSJ-LFAQWBJFSA-N 762.934 2.315 30 10 KEEE CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3[C@H](O)C[C@]21C)C(=O)N1CCC[C@@H]1C(=O)O 1565535591 OBKXXOQKGPZOES-OVCXLJSMSA-N 658.789 2.329 30 10 KEEE COC[C@@]1(NS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CCN(C(=O)OC(C)(C)C)C1 2282489993 IIFZRVJBBHGMRE-OAQYLSRUSA-N 502.464 2.352 30 10 KEEE C=CCN(CC=C)c1nc(NC(=O)C=Cc2cc(OC)c(OC)c(OC)c2)n([C@H]2CCS(=O)(=O)C2)n1 2331675599 BECVIFRUTMLOHR-SFHVURJKSA-N 517.608 2.494 30 10 KEEE C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H](N(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C2CC2)C1 204863852 BCDJUOZPFWFIOD-LPHOPBHVSA-N 501.437 2.259 30 10 KEEE COc1cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)ccc1O 1862558224 QWQDEGZTZDSUSR-JOCHJYFZSA-N 509.540 2.409 30 10 KEEE COc1ccc(CCN2C[C@H](C(=O)Nc3c(C#N)nnn3-c3cccc(NC(C)=O)c3)CC2=O)cc1OC 1870149232 IVRQBMWCUXKIHM-GOSISDBHSA-N 517.546 2.144 30 10 KEEE CCCCN(CCO)Cc1cc(=O)c(OCC(=O)Nc2sc3c(c2C#N)CCC3)cn1C[C@H](C)O 1870324669 UUUKXJFVHAOTHT-KRWDZBQOSA-N 502.637 2.263 30 10 KEEE C#CCOc1cn(CCN2C(=O)CSC2=O)c(CN2CCN(C/C=C/c3ccccc3)CC2)cc1=O 1870562486 IRPFEDMOPFFZBD-RMKNXTFCSA-N 506.628 2.387 30 10 KEEE COc1cc(/C=N/n2c(SCC(N)=O)nnc2[C@H]2CC(=O)N(Cc3ccccc3)C2)cc(OC)c1OC 1874210565 XASZUVAKKXSSKF-APYSBUGJSA-N 524.603 2.280 30 10 KEEE CO[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 2282313716 OROZIOVWXYIOOE-LSDHHAIUSA-N 502.464 2.268 30 10 KEEE CC(C)(C)OC(=O)N1CCC(CO)(NS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CC1 2282335030 JRJGLXWCKYHHBB-UHFFFAOYSA-N 502.464 2.088 30 10 KEEE CC(C)(C)OC(=O)N[C@H]1CC[S@](=O)(=NS(=O)(=O)c2cccc(B3OC(C)(C)C(C)(C)O3)c2)C1 2282343629 QYQXOUBAIBOXKY-MWOWJKGTSA-N 500.448 2.440 30 10 KEEE Cc1c(C=C2SC(=S)N(CC(=O)O)C2=O)c(N2CCN(c3ccccc3F)CC2)n(C)c(=O)c1C#N 2314457260 BZRSOHLTUVOFSB-UHFFFAOYSA-N 527.603 2.317 30 10 KEEE CCN(CC)c1ccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)n2N)c(O)c1 21325798 ZEPXANSBEJTKMX-DHRITJCHSA-N 512.596 2.492 30 10 KEEE O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@@H](CO)O2)cc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 222240024 JJXLHDOGDUREHR-QYNIQEEDSA-N 546.236 2.373 30 10 KEEE CC1(C)[C@@H](O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C 409421749 LPLVUJXQOOQHMX-ADQJJXKSSA-N 822.942 2.246 30 10 KEEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCc2ccc(Cl)cc2)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865714922 URYYBPPHDQPXKS-FQEVSTJZSA-N 522.989 2.356 30 10 KEEE C=CCn1cc(OCC(=O)NCCN(CC)CC)c(=O)cc1CNc1ccc(N2CCN(C)CC2)cc1 1870977239 WWPJHKFRKFLJPZ-UHFFFAOYSA-N 510.683 2.235 30 10 KEEE CN([C@@H]1CC[C@H]1NC(=O)OCc1ccccc1)S(=O)(=O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1 2267705017 UQPJBPMBIZGDOD-NHCUHLMSSA-N 501.414 2.459 30 10 KEEE CO[C@@H]1C[C@H](CNC(=O)OC(C)(C)C)N(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282330632 BVTCXWDIMTZWLZ-HUUCEWRRSA-N 502.464 2.350 30 10 KEEE Cc1cc(S(=O)(=O)NC[C@]2(O)CCN(C(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282836472 KMWLSOVHNKGSAT-OAQYLSRUSA-N 502.464 2.006 30 10 KEEE CCOC(=O)N1CCN(c2c(/C=C3\SC(=S)N(CCCOC)C3=O)c(C)c(C#N)c(=O)n2C)CC1 33460131 IWJYSQIAEKYWFC-AQTBWJFISA-N 519.649 2.082 30 10 KEEE CCCCN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N(C)C)c3)=C(O)C(=O)N2CCOC)c2ccccc21 101075754 MOWAKWOGOXBOFN-MHZLTWQESA-N 541.626 2.463 30 10 KEEE Cn1cnnc1Sc1ccc(C=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCC(C(N)=O)CC2)cc1[N+](=O)[O-] 1084408198 ZXKFPBUVGPNGPF-UHFFFAOYSA-N 589.616 2.115 30 10 KEEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(CCO)CC2)=C(N)Oc2c1c(-c1ccc(OC)cc1)nn2C 1865227045 ZTZRHSMXBVHHBY-XMMPIXPASA-N 545.640 2.492 30 10 KEEE C=CCN(CC=C)C(=O)[C@@H](NC(=O)c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1)c1ccccc1 1868643583 SFTXMZRYYXFMJV-PKTZIBPZSA-N 516.641 2.319 30 10 KEEE C=CCn1cc(OCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)c(=O)cc1CN1CCN(CC)CC1 1870323912 MOTLMQOFBXMLRZ-UHFFFAOYSA-N 513.664 2.229 30 10 KEEE CC(C)c1cc(=O)n2c(n1)SC[C@H]2CC(=O)N1CCC(OCC#CCN2CCN(C(C)C)CC2)CC1 1890261220 HBGCCQXSTREAAO-JOCHJYFZSA-N 515.724 2.441 30 10 KEEE C=C(C)[C@H](O)CC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)C[C@@H]1[C@]3(C)CC[C@H](O[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)C(C)(C)[C@H]3CC[C@]12C 2112806971 BBJYDZJVSNTEIA-TVUJMEJRSA-N 740.972 2.398 30 10 KEEE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)c1c[nH]nc1B1OC(C)(C)C(C)(C)O1 2247919507 VVCPAIJXHYEQAH-UHFFFAOYSA-N 523.440 2.201 30 10 KEEE Cn1cc(B2OC(C)(C)C(C)(C)O2)c(S(=O)(=O)N[C@@]2(C)CCCN(C(=O)OCc3ccccc3)C2)n1 2282491705 OROHWRUYAJMDAU-DEOSSOPVSA-N 518.445 2.189 30 10 KEEE CC1(C)OB(c2cccc(F)c2CCNS(=O)(=O)CCCN2C(=O)c3ccccc3C2=O)OC1(C)C 2289824449 WEHVLAUVMCBEDO-UHFFFAOYSA-N 516.400 2.273 30 10 KEEE O=C(Nc1nc(O/N=C/c2ccc([N+](=O)[O-])cc2)nc(N2CCOCC2)n1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-] 164011765 SUDXGCJDTFLLDC-RPPGKUMJSA-N 641.501 2.467 30 10 KEEE C=CCn1c(=NC(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)sc2cc(S(N)(=O)=O)ccc21 254532043 SVOAPZPGUQYYJD-UHFFFAOYSA-N 508.647 2.308 30 10 KEEE COc1cc(C(=O)N[C@@H](CO)C(=O)N[C@H](C#N)c2ccc(C)cc2)c(Br)c(OC)c1OC 1867463703 GLJSUVWUTSYOOD-CVEARBPZSA-N 506.353 2.255 30 10 KEEE Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1C=CC(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C#N 2053574113 JMEPDQNGJPDHJL-OAHLLOKOSA-N 507.912 2.180 30 10 KEEE NS(=O)(=O)c1ccc(NC(=O)CCSc2nnc(N/N=C/c3cc(Br)ccc3O)[nH]2)cc1 104439950 DMCXOMGTYWHDIJ-UFFVCSGVSA-N 540.425 2.487 30 10 KEEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)n1N 253560734 BEIRIEWAUNQFRH-JFLMPSFJSA-N 577.631 2.408 30 10 KEEE C=C[C@]1(C)CC(=O)[C@]2(O)[C@](C)(O1)[C@H](OC(C)=O)[C@H](OC(=O)CCN(C)C)[C@@H]1C(C)(C)CC[C@H](O)[C@@]12C 256444240 RSOZZQTUMVBTMR-DMSZUSBKSA-N 509.640 2.023 30 10 KEEE CCN(CC)CCNC(=O)c1ccc(-n2nnc(C#N)c2NC(=O)Cc2ccc(OC)c(OC)c2)cc1 1870147412 OAYQYZBWIHSCGM-UHFFFAOYSA-N 505.579 2.409 30 10 KEEE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NC(=O)c2nccnc2B2OC(C)(C)C(C)(C)O2)C1 2272033045 GGESXWHUNZYEQV-UHFFFAOYSA-N 547.462 2.362 30 10 KEEE CCn1c(N2C[C@H](C)O[C@H](C)C2)c(C=C2SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314463267 ZYWPHCQQTRNCDX-IJEWVQPXSA-N 536.701 2.050 30 10 KEEE COc1cc(/C=N/Nc2nc(SCC(=O)NCc3cccc(OC)c3OC)n[nH]2)c([N+](=O)[O-])cc1O 59039998 MDFNQKXDLVXZGZ-AUEPDCJTSA-N 517.524 2.299 30 10 KEEE COc1cc(C=Nn2cnn3c(SCC(=O)Nc4cc5c(cc4C(C)=O)OCO5)nnc23)cc(OC)c1OC 1084438360 DMUVJSOPBKHWRW-UHFFFAOYSA-N 553.557 2.496 30 10 KEEE C=CCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(N(CC)Cc2ccccc2)cc1 1865722191 LXHWALRBJRNCTO-OAQYLSRUSA-N 501.587 2.107 30 10 KEEE C=CCn1cc(OCC(=O)Nc2ccc(C(=O)OCCC)cc2)c(=O)cc1CN1CCN(C(C)=O)CC1 1870389485 RRLKWEZGJNAIGB-UHFFFAOYSA-N 510.591 2.283 30 10 KEEE COc1ccc(N2C[C@H](C(=O)N3CCC(OCC#CCN4CCN(C(C)C)CC4)CC3)CC2=O)cc1OC 1890513925 IHWAIXXRXKBGDN-HSZRJFAPSA-N 526.678 2.094 30 10 KEEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCN(Cc3nnnn3-c3cccc(F)c3)CC2)[C@H]1c1ccc(C#N)cc1 1892000686 GYYHAIAVGOZNLY-FTJBHMTQSA-N 548.648 2.411 30 10 KEEE CC1(C)OB(c2cnc(NS(=O)(=O)CCCCN3C(=O)c4ccccc4C3=O)c(F)c2)OC1(C)C 2268362703 IAMFBSQHOLVBGU-UHFFFAOYSA-N 503.361 2.338 30 10 KEEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1O 2282307273 ZNDLKXNRUNJMBA-CABCVRRESA-N 502.464 2.004 30 10 KEEE COC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cc(OC)ccc2OC)c1C 2296079081 BSNCVOJKEWBKBG-HSZRJFAPSA-N 527.574 2.189 30 10 KEEE COc1ccc(CCN2C(=O)C(=Cc3c(C)c(C#N)c(=O)n(C)c3N3CCN(CCO)CC3)SC2=S)cc1 2314435815 QDHJWZBLOLWOLF-UHFFFAOYSA-N 553.710 2.132 30 10 KEEE COc1ccc(CCN(CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)[C@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@H]2O)cc1OC 306122101 PMBMAYXZKGXGNE-GXUVJXKZSA-N 616.708 2.355 30 10 KEEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCC(=O)NCc3nc(C(C)C)no3)C(=O)[C@]12C 1075950145 KPGWKBCYUBFWOW-MSPUWCJJSA-N 538.557 2.371 30 10 KEEE CN(C)c1nc(NN=Cc2cc(I)cc(I)c2O)nc(N2CCOCC2)n1 2297710506 NWCDZLKYSOBLNV-UHFFFAOYSA-N 595.183 2.135 30 10 KEEE CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3cc(OC)c(OC)c(OC)c3)n2N)cc1 104460032 CKANMTSBPNQDHG-PBEVGHANSA-N 592.704 2.271 30 10 KEEE CCNS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[nH]2)cc1 253560525 AXRYPCVYXSARQA-KEBDBYFISA-N 549.551 2.096 30 10 KEEE COC(=O)[C@@H]1CCCN1C(=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 1565537267 ZGNCRRCTXKKIPY-RDNXSEPISA-N 573.683 2.277 30 10 KEEE C=CCOc1cn(Cc2ccc(S(N)(=O)=O)cc2)c(CNc2ccc(N3CCN(C)CC3)cc2)cc1=O 1870812120 PASJVHBNHNVFJW-UHFFFAOYSA-N 523.659 2.473 30 10 KEEE Cc1cccc(-n2ncc3c(=O)n4c(nc32)S[C@H](CC(=O)N2CCN(c3ncccc3C#N)CC2)C4)c1 1892402983 LQPRMJYRYUOVNO-HXUWFJFHSA-N 512.599 2.371 30 10 KEEE C#CCn1/c(=N\C(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)sc2cc(S(C)(=O)=O)ccc21 101132937 OVNVOPSQTIVGPJ-QURGRASLSA-N 523.683 2.329 30 10 KEEE C=CCSc1nnc(NC(=O)CSc2nnc(N/N=C/c3cc(OC)c(OC)c(OC)c3)n2N)s1 104459932 SBDVWJABYUKRLV-ZVBGSRNCSA-N 537.653 2.324 30 10 KEEE CC1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3nnc(N/N=C/c4cnn(C(C)C)c4)n3N)cc2)CC1 104460908 TWXNGWRYQBVXTC-BRJLIKDPSA-N 560.710 2.367 30 10 KEEE C=CCOC(=O)[C@@H]1O[C@@H](OC(=O)CC2=C(C)/C(=C/c3ccc([S@](C)=O)cc3)c3ccc(F)cc32)[C@H](O)[C@@H](O)[C@@H]1O 1848435957 MYTGZSXIKWUBPU-SGAIFAANSA-N 572.607 2.361 30 10 KEEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCc2cc(C)ccc2C)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865723389 OPLIZLBJEVVXKV-OAQYLSRUSA-N 502.571 2.277 30 10 KEEE N#C[C@@H](c1cccs1)N1CCC(C(=O)N[C@H](CO)C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)CC1 1866866497 ILHLGSXQYSBQBH-UXHICEINSA-N 574.710 2.398 30 10 KEEE COCCCn1c(C(=O)N2CCC(OCC#CCN3CCN(C(C)C)CC3)CC2)cc2c(=O)n3ccccc3nc21 1891096612 PTSPVRSEIGUQFF-UHFFFAOYSA-N 562.715 2.336 30 10 KEEE CC(C)(C)OC(=O)N[C@@H]1COC[C@H]1NS(=O)(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1 2282865966 BDIGPIFFMWLERX-IAGOWNOFSA-N 502.826 2.210 30 10 KEEE CC(=O)NCc1nnc(SCc2nc(O)c3ccccc3n2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2330778206 ZEDLTDYMUGMZOQ-UHFFFAOYSA-N 536.530 2.417 30 10 KEEE CC1(C)CC(=O)C2=C(C1)N(Cc1ccccc1)C(=O)[C@]2(NS(=O)(=O)c1nnc(N)s1)C(F)(F)F 78397561 FKBWFZHIMILSIM-IBGZPJMESA-N 515.539 2.385 30 10 KEEE COCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 102549054 CSORGSSPPMBDIA-VFJWVMJUSA-N 545.570 2.074 30 10 KEEE 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\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O 575231794 RXZBMPWDPOLZGW-BRVMXISESA-N 837.058 2.210 30 10 KEEE in-vitro N#C[C@H](c1cccs1)N1CCC(C(=O)N[C@@H](CO)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)CC1 1866867740 RBIAXLSHPVMBKJ-FCHUYYIVSA-N 568.681 2.336 30 10 KEEE C=CCOC(=O)c1sc(NC(=O)COc2ccc(S(=O)(=O)N(CCOC)CCOC)cc2)nc1C 1872720347 ZEFXVDJTSOZAGB-UHFFFAOYSA-N 527.621 2.095 30 10 KEEE CC(C)(O)CCC(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3C(=O)C=C4[C@H](C[C@H](O)[C@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C 2080446990 CEXXNUWIPXZZMB-DSRCMGNISA-N 534.690 2.123 30 10 KEEE C[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1CNS(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2282833851 LJVPBIXFHLWATJ-LSDHHAIUSA-N 501.480 2.365 30 10 KEEE CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](CC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 2297639210 CESZBWDCEVHSEC-PYLXLIFTSA-N 517.623 2.087 30 10 KEEE Cc1nn(-c2ccccc2)c(N(C)C)c1/C=N/Nc1nnc(SCC(=O)Nc2ccc3c(c2)C(=O)NC3=O)[nH]1 253566462 IYYQPDFQQIDIDS-RPPGKUMJSA-N 544.601 2.425 30 10 KEEE O=[N+]([O-])c1ccc(Nc2nc(NN=Cc3cc4c(cc3[N+](=O)[O-])OCO4)nc(N3CCOCC3)n2)cc1 254517207 DDBBBZZZICYXRG-UHFFFAOYSA-N 509.439 2.443 30 10 KEEE N#C[C@@H](c1cccs1)N1CCC(C(=O)NCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)CC1 1868146111 RMHFFCVWBKSFKM-NRFANRHFSA-N 566.105 2.454 30 10 KEEE C=CCOC(=O)c1sc(NC(=O)COc2nonc2CC(=O)N(CC)CCc2ccncc2)nc1C 1872636776 FODOBJHSIWCMHX-UHFFFAOYSA-N 514.564 2.224 30 10 KEEE CC(C)(C)OC(=O)NCC[S@](C)(=O)=NS(=O)(=O)c1ccc(F)cc1B1OC(C)(C)C(C)(C)O1 2282497224 NDVPXUIWDDIEFK-YTTGMZPUSA-N 506.427 2.436 30 10 KEEE CC(C)(C)OC(=O)N1CC[C@@H](NS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)[C@H](F)C1 2282846245 HFLNMXGNPYZAHL-ZIAGYGMSSA-N 505.443 2.209 30 10 KEEE CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](/C=N/Nc1cc(C)c2ccccc2n1)OC(C)=O 1078355436 NLAOJEZSEROIKN-JWWWOFDASA-N 545.545 2.231 30 10 KEEE CC(=O)Nc1cccc(NC(=O)CSc2nnc(NN=Cc3c(C)nn(-c4ccccc4)c3N3CCOCC3)n2N)c1 1084257171 ROXKBLMCZNRBCP-UHFFFAOYSA-N 589.686 2.458 30 10 KEEE C=CCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccccc1OCc1ccccc1Cl 1865722053 JCNWGXTUDJLWGG-LJQANCHMSA-N 508.962 2.313 30 10 KEEE N#Cc1nnn(-c2ccc(OC(F)(F)F)cc2)c1NC(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O 1870155355 IXSCDOQVAYFADP-UHFFFAOYSA-N 501.337 2.180 30 10 KEEE N#Cc1c(NC(=O)COc2cn(C[C@H]3CCCO3)c(CN3CCC(O)CC3)cc2=O)sc2c1CCC2 1870324041 RMSTWSIDNFIJIT-LJQANCHMSA-N 512.632 2.423 30 10 KEEE C=CCn1cc(OCC(=O)Nc2sc3c(c2C(=O)OC)CC[C@@H](C)C3)c(=O)cc1CN(C)CCO 1870324939 HKRKQMXZXCFWMM-MRXNPFEDSA-N 503.621 2.449 30 10 KEEE COC(=O)C(C)=C1C(=O)[C@H](O)[C@]2(C)C3=C(C[C@@H]4[C@]5(OC(=O)C6=C5C[C@@H]5[C@]4(C)[C@H]4C[C@H]4[C@@]5(O)COC(=O)C(C)=CCOC(=O)CCC(=O)OC6)[C@H]13)[C@@H]1C[C@@H]12 2333290810 NCEFZVURTXZBJM-XINSIITRSA-N 732.779 2.377 30 10 KEEE C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OC)=C(C)N=3)c2ccccc21 634961 RLFFVAITUYTJJO-NXLSWJSLSA-N 559.600 2.245 30 10 KEEE CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(N/N=C/c3cn(C)nc3C)n2)cc1 20424223 FPTKPENDMNPPJN-WVISFHDSSA-N 505.630 2.100 30 10 KEEE CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C/c3scnc3C)CS[C@H]12)c1csc(N)n1 43773428 AFZFFLVORLEPPO-DLBPBUHXSA-N 620.735 2.298 30 10 KEEE in-vitro O=C(CSc1nnc(N/N=C/c2cc([N+](=O)[O-])ccc2O)[nH]1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 104435468 BWCHQTIAPNJWSI-WSDLNYQXSA-N 546.591 2.380 30 10 KEEE CC(=O)N[C@H]1[C@H](ON=C2C(=O)N(CCCOc3ccccc3C)c3ccccc32)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 254761772 IXFLTWRXZCPLHB-TWUTVBFOSA-N 639.658 2.188 30 10 KEEE CC(C)(C)OC(=O)NC[C@]1(O)CCCN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282414932 ZJPYLXPPAFRQJG-OAQYLSRUSA-N 502.464 2.088 30 10 KEEE COc1nc(NN=Cc2cc(I)cc(I)c2OC)nc(N2CCOCC2)n1 252640208 YRIUNVGEGLKWBK-UHFFFAOYSA-N 596.167 2.381 30 10 KEEE N#Cc1ccc(S(=O)(=O)N2CCCCCCNC(=O)[C@@H]3C[C@H](C(=O)N4CCN(c5ccccn5)CC4)C[C@@H]32)cc1 1614602199 YMRGDDQEPHVJOH-DMDYGQEQSA-N 564.712 2.378 30 10 KEEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(N3CC(C(=O)NCCc4nc(C)no4)C3)C[C@H]1C)C2=O 1615248444 ABNPAHUMOANOMP-XELLLNAOSA-N 530.965 2.146 30 10 KEEE O=CNCCCN1C(=O)C(O)=C(C(=O)c2c(F)cc(F)cc2F)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862466501 UPTDMBHBIZIMCX-HXUWFJFHSA-N 521.404 2.498 30 10 KEEE CCOc1cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCO)ccc1OCC(=O)N(CC)CC 1862575717 DEPWVCMXQLCVOW-XMMPIXPASA-N 511.575 2.485 30 10 KEEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CC(C)C)c(CN3CCOCC3)cc2=O)nc1C 1870323569 XTOMWBXLNWUZCS-UHFFFAOYSA-N 504.609 2.462 30 10 KEEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)NCc2ccc(OC)cc2)cn1CCCN1CCOCC1 1870649133 XASOXRLWUGHARQ-UHFFFAOYSA-N 524.662 2.448 30 10 KEEE Cc1c(C=C2SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(N2CCC[C@H](C)C2)n(C)c(=O)c1C#N 2314457439 JVQZGYLBEKWHJR-ZFWWWQNUSA-N 506.675 2.190 30 10 KEEE CN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2Cc2cccnc2)c2ccccc21 101075513 VHCFWOOSKJKXJF-LJAQVGFWSA-N 574.615 2.012 30 10 KEEE CC1(C)[C@@H](O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C 409421751 LPLVUJXQOOQHMX-DVGZPCBRSA-N 822.942 2.246 30 10 KEEE COc1ccc(C(C)=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n[nH]2)cc1 1084134901 XTECGFWLHCCPPO-UHFFFAOYSA-N 545.647 2.401 30 10 KEEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1cccc(O)c1 1862603283 WKPUZGQPLVVZJB-QHCPKHFHSA-N 525.514 2.372 30 10 KEEE CN1CCC(=NC(=O)c2c[nH]c3c(I)cc(Br)cc3c2=O)NC1=O 1866451827 GGYAHRGVRJRUOX-UHFFFAOYSA-N 503.094 2.479 30 10 KEEE N#Cc1nnn(-c2cccc(Br)c2)c1NC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O 1870155313 GWFNXJQRYRSLTN-UHFFFAOYSA-N 510.264 2.434 30 10 KEEE CCN=c1nc(N2CCN(C(=O)[C@@H]3SCC(=O)N(C(C)C)[C@H]3c3ccc(C#N)cc3)CC2)cc(C)[nH]1 1890608903 GGRRPPCZBZCDEX-BJKOFHAPSA-N 507.664 2.253 30 10 KEEE CO[C@@H]1C[C@H](CNC(=O)OC(C)(C)C)N(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282493959 WYCIGTRBCKWHHW-HUUCEWRRSA-N 502.464 2.350 30 10 KEEE C[C@@H]1CN(S(=O)(=O)c2c(B3OC(C)(C)C(C)(C)O3)cnn2C)C[C@@H](C)N1C(=O)OCc1ccccc1 2282849628 DYMWCRQZSOBXOX-QZTJIDSGSA-N 518.445 2.139 30 10 KEEE COC1(CCNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CN(C(=O)OC(C)(C)C)C1 2282866683 NJRFRIPLEIDEIW-UHFFFAOYSA-N 502.464 2.352 30 10 KEEE CCOC(=O)[C@H]1CCCN(c2c(C=C3SC(=S)N([C@@H]4CCS(=O)(=O)C4)C3=O)c(C)c(C#N)c(=O)n2CC)C1 2314461395 KCUKFAPYNUZSAJ-DLBZAZTESA-N 578.738 2.216 30 10 KEEE CCOc1cc(C=Nn2c(SCC(N)=O)nnc2[C@H]2CC(=O)N(C(C)C)C2)cc(Br)c1O 2329013263 FUJFKLQNFYFRPV-ZDUSSCGKSA-N 525.429 2.329 30 10 KEEE CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3scnc3C)CS[C@H]12)c1csc(N)n1 42835461 AFZFFLVORLEPPO-ITQWOMERSA-N 620.735 2.298 30 10 KEEE in-vitro COC(=O)c1ccc(C=NNc2nc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n[nH]2)cc1 1084011814 FMTKXOCMVFJBLO-UHFFFAOYSA-N 573.657 2.179 30 10 KEEE CC1(C)OB(c2ccc(S(=O)(=O)NC[C@@H]3CN(C(=O)OCc4ccccc4)CCO3)s2)OC1(C)C 2267715693 AZYYWEKUZHCOEF-GOSISDBHSA-N 522.454 2.363 30 10 KEEE CN(C[C@@H](O)CNC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1 2282492784 QLTHOYDOOOFWSK-AWEZNQCLSA-N 504.842 2.145 30 10 KEEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CCOC[C@H](NC(=O)OC(C)(C)C)C1 2282841328 NLLIDRIUNGSNSF-OAHLLOKOSA-N 502.464 2.270 30 10 KEEE Cc1cccc(OC[C@H](O)Cn2c(NN=Cc3cc(Br)ccc3O)nc3c2c(O)nc(=O)n3C)c1 2327753896 XQQOUFXRWWDQTQ-MRXNPFEDSA-N 543.378 2.498 30 10 KEEE CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](/C=N/Nc1cc(C)c2ccccc2n1)OC(C)=O 1078355434 NLAOJEZSEROIKN-GKWPPVBYSA-N 545.545 2.231 30 10 KEEE C=CCN(CC=C)C(=O)[C@@H](CCCC)NC(=O)c1ccc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1 1868811290 IOYLEOZNPPCVSU-LOSJGSFVSA-N 516.708 2.485 30 10 KEEE COc1ccc(CCN2C[C@H](C(=O)Nc3c(C#N)nnn3-c3ccc(N(C)C)cc3)CC2=O)cc1OC 1870150085 YBKXIXJKSJZKLT-GOSISDBHSA-N 503.563 2.252 30 10 KEEE Cc1cc(S(=O)(=O)N2CCOC[C@@H](NC(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282317844 WRQZQWONCKONBL-HNNXBMFYSA-N 502.464 2.270 30 10 KEEE CC(C)(C)OC(=O)N[C@H]1COCCN(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2282501884 CVUXACRHXYMXQA-MRXNPFEDSA-N 502.464 2.103 30 10 KEEE CCCCn1c(N2CCOCC2)c(C=C2SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314460794 YLZXEQZELPJXOE-MRXNPFEDSA-N 536.701 2.053 30 10 KEEE C/C(=N\Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)[nH]1)c1ccccc1O 253576586 WABZMWUYFLAOPB-WGOQTCKBSA-N 544.663 2.013 30 10 KEEE N#Cc1ccc(COc2cn(CCCN3CCOCC3)c(CN3CCC4(CC3)OCCO4)cc2=O)cc1 1870349306 IEEKBMVOLOFOAG-UHFFFAOYSA-N 508.619 2.360 30 10 KEEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)[C@H]2COC[C@H]21 2282862272 APEOQGWAGMTWSE-CVEARBPZSA-N 500.448 2.056 30 10 KEEE CCCNC(=O)CSc1nnc(CCC)n1N=Cc1ccc(OCCN2CCOCC2)c(OC)c1 2331643808 SPGBKZWCJOLTEI-UHFFFAOYSA-N 504.657 2.451 30 10 KEEE 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/OCOCCOC)[C@@H](C)[C@H](O)[C@]1(C)O 675082379 RXZBMPWDPOLZGW-XESSZCPHSA-N 837.058 2.210 30 10 KEEE CC(C)CN1C(=O)c2ccc(C(=O)Nc3c(C#N)nnn3-c3ccc(N4CCN(C)CC4)cc3)cc2C1=O 1870142899 MXQVHYLAXVSKDO-UHFFFAOYSA-N 512.574 2.395 30 10 KEEE CC(C)N1C(=O)CS[C@H](C(=O)N2CC[C@H](COc3ccc4nncn4n3)C2)[C@H]1c1ccc(C#N)cc1 1891064266 AYQUJAQYKQSBEG-GLYQVZKVSA-N 505.604 2.317 30 10 KEEE Cn1cc(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)n1 2272032229 WTWZCVQJNXBAOD-UHFFFAOYSA-N 549.478 2.306 30 10 KEEE Cc1ccc(S(=O)(=O)/N=C(\CN2CCOCC2)N2CCN(S(=O)(=O)c3ccc(C)cc3)[C@@H]2C)cc1 103657253 KSAJONOSDVKJGJ-JOWZZTKRSA-N 520.677 2.075 30 10 KEEE CNC[C@H](O[P@](=O)(O)n1[nH]c(CN2CCO[C@H](O[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2c2ccc(F)cc2)nc1=O)[C@@H](O)[C@H](O)[C@H](O)CO 164747406 TZSRAZMERQZXDW-LEUQCAHPSA-N 791.611 2.054 30 10 KEEE 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\OCOCCOC)[C@H](C)[C@@H](O)[C@@]1(C)O 575231796 RXZBMPWDPOLZGW-FJGFVYAHSA-N 837.058 2.210 30 10 KEEE in-vitro CO/N=C(\C(=O)N[C@@H]1C(=O)N2[C@H]1SC=C(/C=C\c1scnc1C)[C@@H]2C(=O)OCOC(=O)C(C)(C)C)c1csc(N)n1 575627588 YVQSNEJXCGJZHO-BZYGXKJUSA-N 620.735 2.297 30 10 KEEE in-vitro C=C(C)[C@@H]1CC[C@@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 1848436786 WOOPUJXMROOOPP-MPPFXREOSA-N 897.109 2.229 30 10 KEEE COc1ccc(Cc2nnc(N3CCN(CC(=O)Nc4sc5c(c4C#N)CCC5)CC3)nc2O)cc1 1859431104 NFOYVCJEZFVLIM-UHFFFAOYSA-N 505.604 2.359 30 10 KEEE C=CCOC(=O)c1sc(NC(=O)COc2ccc(S(=O)(=O)N3CCN(CC)CC3)cc2)nc1C 1872720183 RTDTUNNWKWKMDY-UHFFFAOYSA-N 508.622 2.138 30 10 KEEE C=CCN1C(=O)C(C)(C)COc2cc(NC(=O)CN(C)C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc21 1892283370 IKWQSDOZRFFCIS-UHFFFAOYSA-N 570.668 2.356 30 10 KEEE CC(C)(C)OC(=O)NCC[S@@](C)(=O)=NS(=O)(=O)Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1 2282495377 LQFXXGDCBGAOPB-JGCGQSQUSA-N 502.464 2.438 30 10 KEEE CCSc1nnc(NC(=O)CSc2nnc(N/N=C/c3cc(OC)c(OC)c(OC)c3)n2N)s1 104459922 VNPRRNCZNAITTI-DNTJNYDQSA-N 525.642 2.158 30 10 KEEE CC1=C2C(=O)[C@@H]3[C@H](CC=C4C[C@H](O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]43C)[C@H]2CC[C@@]12O[C@@H]1C[C@@H](C)CN[C@@H]1[C@@H]2C 1565535635 HYDDDNUKNMMWBD-AWNQXABZSA-N 587.754 2.005 30 10 KEEE CC(C)(C)OC(=O)N1CC(OCCCNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2362309666 SHJLRVFSRSPKRM-UHFFFAOYSA-N 502.464 2.352 30 10 KEEE COc1cc(Cl)c(C)cc1NC(=S)N/N=C1\C(=O)N(C)c2ccc(S(=O)(=O)N3CCOCC3)cc21 3037148 BYMLYWHNRRPJKL-QQTULTPQSA-N 538.051 2.345 30 10 KEEE C=CCN1C(=O)[C@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21 101075866 ICJUKFYVIBZQNW-IIMAJNMQSA-N 593.658 2.152 30 10 KEEE C=CCn1cc(OCC(=O)Nc2ccccn2)c(=O)cc1CN1CCN(Cc2ccc3c(c2)OCO3)CC1 1870499405 MLKZOYKJJOQGQF-UHFFFAOYSA-N 517.586 2.493 30 10 KEEE Cc1cc(S(=O)(=O)N(C)C[C@@H](O)CN(C)C(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282323115 WAUNFVCHFIEARP-HNNXBMFYSA-N 504.480 2.204 30 10 KEEE C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1CNS(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2282833848 LJVPBIXFHLWATJ-CABCVRRESA-N 501.480 2.365 30 10 KEEE CN([C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1F)S(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2369652087 ISANFHGWSNVBGC-UKRRQHHQSA-N 505.443 2.161 30 10 KEEE CCN1CCN(C(=O)/C(C#N)=c2/s/c(=C/c3ccc(OC(F)F)cc3)c(=O)n2-c2ccccc2)CC1 97993583 UICFQEOJRQOBMB-YVTGISGXSA-N 510.566 2.168 30 10 KEEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C\NCc3ccc(S(N)(=O)=O)cc3)C(=O)C[C@H]1C)C2=O 1615248896 NWXCYASTNWBCML-ZMWWWFOKSA-N 534.974 2.170 30 10 KEEE O=C(NC(=O)OCc1ccccc1)N/C(=N/[C@H]1O[C@H](CO)[C@@H](O)[C@H]1OC(=O)c1ccccc1)NC(=O)OCc1ccccc1 1848438925 INKREKSBBRJVAZ-VPBXCIAMSA-N 606.588 2.209 30 10 KEEE CSCC[C@@H](N=C1NS(=O)(=O)c2ccccc21)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 1869930040 RPDROQQTNUENAV-LJQANCHMSA-N 503.606 2.104 30 10 KEEE CC(C)N1C[C@@H](c2nnc(SCC(=O)Nc3nccs3)n2/N=C/c2ccc(O)cc2O)CC1=O 1874333015 FCRMQMNEWSYKAA-BEZFBIGFSA-N 501.594 2.483 30 10 KEEE CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C=O)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@H]5CC[C@]43C)[C@H]2C1 2080447246 IOSPNHQLFCBFTR-XCADSCDYSA-N 808.959 2.152 30 10 KEEE COC[C@H]1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282865374 SREBQZPGQWVGQM-OAHLLOKOSA-N 502.464 2.304 30 10 KEEE C=CCN1C(=O)C(=NNC(=S)Nc2ccccc2CC)c2cc(S(=O)(=O)N3CCOCC3)ccc21 254865668 JKAPYQCLXDYMEG-UHFFFAOYSA-N 513.645 2.493 30 10 KEEE CC#CCn1c(N2CCC[C@H](NCCc3nc(Cn4c(=O)c5c(nc(N6CCC[C@@H](N)C6)n5CC#CC)n(C)c4=O)nc4ccccc34)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C 1848440838 RYJQYUJRKHESAR-NOCHOARKSA-N 957.117 2.173 30 10 KEEE C=CCN1C(=O)COc2ccc(C(=O)[C@H](C)N3CCN(S(=O)(=O)c4cc(OC)ccc4OC)CC3)cc21 1858632518 PWDPPOUWCDHJBO-SFHVURJKSA-N 529.615 2.193 30 10 KEEE COc1ccc(CCN2C[C@H](C(=O)Nc3c(C#N)nnn3-c3ccc4c[nH]nc4c3)CC2=O)cc1OC 1870149781 PHOAKUUIGVVMHW-QGZVFWFLSA-N 500.519 2.062 30 10 KEEE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)c1ncncc1B1OC(C)(C)C(C)(C)O1 2255866192 OSINQGYLBXDKPA-UHFFFAOYSA-N 535.451 2.267 30 10 KEEE CC(C)(C)OC(=O)N1CCCO[C@H](CNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282329199 JLHQNKOULBCRLJ-OAHLLOKOSA-N 502.464 2.352 30 10 KEEE CC(C)(C)OC(=O)NCC1(NS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CCOCC1 2282330647 CBPJWKVFUKNIQB-UHFFFAOYSA-N 502.464 2.400 30 10 KEEE Cc1ccc(/C=N/Nc2nnc(SCC(=O)Nc3nnc(SCc4nnc(C)o4)s3)n2N)cc1 20918515 DTRPGKMOFNUHKB-IFRROFPPSA-N 517.626 2.312 30 10 KEEE C/C=C/C=C/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(OC(=O)C[C@H](O)C[C@H](C)O)C(=O)C2=CN1CC(=O)O 108227149 JFTUBAXWPXSZEH-YBAZPZCGSA-N 505.951 2.311 30 10 KEEE CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CC1 208084088 ILWFJROLJWAHJH-LJQANCHMSA-N 503.453 2.364 30 10 KEEE C=CCn1c(S[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)nc2ccccc21 256021875 IEYOIPREQYDJHM-YSFPZDHXSA-N 520.560 2.398 30 10 KEEE O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCOCCOCCOCCCNC(=O)CO[C@@H]1CCC#CC(F)(F)CC1 504249787 GRLKLUHEKAXQOO-RBOWJBJUSA-N 646.798 2.373 30 10 KEEE in-vitro 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@]1(C)O 1070017779 KYTWXIARANQMCA-BRLGTJLQSA-N 748.952 2.047 30 10 KEEE CN1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(NN=Cc4ccc(F)cc4)n3)cc2)CC1 1083888137 PXMWYBUOCNIMKQ-UHFFFAOYSA-N 532.627 2.057 30 10 KEEE COCCNC(=O)COc1cn(CCc2cnc[nH]2)c(CSc2nc(C)c(C)c(C)c2C#N)cc1=O 1870289312 YAMLUECACXHELV-UHFFFAOYSA-N 510.620 2.440 30 10 KEEE CC(=O)O[C@@H]1C[C@]2(C)[C@H](C[C@@H]1O)C(=O)C=C1[C@H]2CC[C@@]2(C)[C@H]([C@](C)(O)[C@H](O)CCC(C)(C)O)CC[C@]12O 2085667754 TXLUXHSVMYTTCI-YWZXHMHTSA-N 522.679 2.425 30 10 KEEE CC(C)(C)OC(=O)NCCN(CC(=O)N=c1nc(B2OC(C)(C)C(C)(C)O2)[nH]s1)Cc1ccccc1 2243667505 IFMXPCSCCZHDQD-UHFFFAOYSA-N 517.461 2.225 30 10 KEEE COCC1(NS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)CN(C(=O)OC(C)(C)C)C1 2282843217 JYSLKENQYLGXIX-UHFFFAOYSA-N 502.464 2.103 30 10 KEEE 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 204868277 DEODYJPSEFBERJ-QZTJIDSGSA-N 552.503 2.091 30 10 KEEE C=CCn1cc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N[C@H](C)CC)cc3)n[nH]2)cn1 1084156245 XOVFONYXLFUPDO-OAHLLOKOSA-N 517.641 2.441 30 10 KEEE CC(=NNc1nc(SCC(=O)N2CCN(CC(=O)NC(C)C)CC2)n[nH]1)c1ccc(Br)cc1 1084520611 TWXZIWFZBRLYEJ-UHFFFAOYSA-N 537.488 2.164 30 10 KEEE CCCC[C@@H](NC(=O)c1ccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1)C(=O)Nc1cccc(C#N)c1 1866645953 AYZQYBJIYMTVIR-FCHUYYIVSA-N 517.629 2.446 30 10 KEEE CC(C)(C)OC(=O)N1CC[C@@](O)(CCNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282333743 SCQWXSVYPSIILA-NRFANRHFSA-N 502.464 2.088 30 10 KEEE COC1(CCNC(=O)OC(C)(C)C)CN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282343226 CTNYVEFKSCPONS-UHFFFAOYSA-N 502.464 2.352 30 10 KEEE CC(C)(C)OC(=O)NC[C@H]1C[C@@H](NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CCO1 2282349521 ZRZWNSMPLOHMKP-LSDHHAIUSA-N 502.464 2.398 30 10 KEEE CC(C)(C)N1C[C@H](c2nnc(SCCCO)n2N=Cc2cc3c(cc2[N+](=O)[O-])OCCO3)CC1=O 2327889371 RQLWZFQSSHHZBU-OAHLLOKOSA-N 504.569 2.429 30 10 KEEE C=CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(C)c4ccccc43)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 100883067 ANMCXUGBFPXMRJ-QQYUXEJHSA-N 559.600 2.245 30 10 KEEE CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CCN(C(C)=O)C4)cc2)CC1 101156621 HKDNUUVOVMYCPU-UHFFFAOYSA-N 545.643 2.239 30 10 KEEE C#CCn1c(=NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)sc2cc(S(N)(=O)=O)ccc21 254371881 HAWXQHRKQYOVQU-UHFFFAOYSA-N 552.659 2.476 30 10 KEEE COc1ccc(/C=N/[C@H]2[C@H](OC(C)=O)O[C@H](COS(=O)(=O)c3ccc(C)cc3)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 2081159169 QVKXKFYRGRLVIN-OGPRWXDLSA-N 577.608 2.348 30 10 KEEE Cn1nc(C(=O)NC[C@H]2CN(C(=O)OCc3ccccc3)CCO2)c(B2OC(C)(C)C(C)(C)O2)c1Cl 2282034121 CYKHNWLOXOBQTR-KRWDZBQOSA-N 518.807 2.140 30 10 KEEE 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](N(C)C)[C@H]1O 1848438326 SUBWVHAACKTENX-QIVOSVCFSA-N 698.895 2.054 30 10 KEEE CSCC[C@H](NC(=O)c1ccc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1ccc(C#N)cc1 1866910407 XMNSKOXCKKVPPP-DQEYMECFSA-N 555.726 2.358 30 10 KEEE C#CC1(O)CN(CC(=O)Nc2c(I)cc(I)cc2I)C1 1917106901 CZMZHWVQMKGPGF-UHFFFAOYSA-N 607.955 2.119 30 10 KEEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)[C@H]2COC[C@@H]21 2282850929 VEUVEDDOMIWPFM-HOTGVXAUSA-N 500.448 2.056 30 10 KEEE CC1(C)OB(c2ccccc2S(=O)(=O)N[C@H]2CCOC[C@@H]2NC(=O)OCc2ccccc2)OC1(C)C 2282865425 UAYOXXYSFRCFTO-SFTDATJTSA-N 516.425 2.348 30 10 KEEE Cn1c(=O)c2c(nc(NN=Cc3ccc(Br)cc3)n2C[C@H](O)COc2ccccc2)n(C)c1=O 2327751577 JQEHKTIKKRPHQI-KRWDZBQOSA-N 527.379 2.082 30 10 KEEE O=C(CSc1nnc(N/N=C/c2cc(Br)cc(Br)c2O)[nH]1)Nc1nnc[nH]1 105379921 USVMNOJMWKBQIO-IJUHEHPCSA-N 517.167 2.330 30 10 KEEE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](OC(=O)C[N+](C)(C)C)CC[C@]34C=O)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1 118921720 KFPMAYKBBLAZFX-AYMMJKRUSA-N 504.644 2.155 30 10 KEEE biogenic CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H](CC=O)C[C@H](C)C(=O)/C=C/[C@@H]2O[C@@H]2C[C@@H](C)OC(=O)C[C@H]1OC(C)=O 169292516 FQVHOULQCKDUCY-VCNHAYBGSA-N 841.989 2.433 30 10 KEEE in-man CC(=O)N[C@@H]1[C@H](Oc2ccccc2/C=C/C(=O)c2ccncc2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 254865596 PZCKOVFFNWZNEJ-NTSLFPEISA-N 554.552 2.013 30 10 KEEE CCC[C@@H](NC(=O)c1ccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1)C(=O)Nc1cccc(C#N)c1 1866647751 NNXRENWEVLWRRM-LEWJYISDSA-N 503.602 2.056 30 10 KEEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCN(c3cc(-n4cccn4)ncn3)CC2)[C@@H]1c1ccc(C#N)cc1 1891026292 BXRTZKLJWGGGEX-LOSJGSFVSA-N 516.631 2.276 30 10 KEEE Cn1nc(C(=O)N[C@@H]2CCOC[C@@H]2NC(=O)OCc2ccccc2)c(B2OC(C)(C)C(C)(C)O2)c1Cl 2282044461 UNVARMLIRFLEQS-SJORKVTESA-N 518.807 2.186 30 10 KEEE CC(C)(C)OC(=O)NC[C@@H]1C[C@@H](NS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CCO1 2282341882 ZAIFGRSZEGCRJL-HOTGVXAUSA-N 502.464 2.398 30 10 KEEE CC(C)(C)OC(=O)N[C@@](C)(CO)CNS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2282832882 STEMWPRATVEDCD-OAQYLSRUSA-N 504.842 2.193 30 10 KEEE Cc1cc(S(=O)(=O)NC[C@]2(NC(=O)OC(C)(C)C)CCOC2)sc1B1OC(C)(C)C(C)(C)O1 2282837904 YDWHTRYMXAQFNK-OAQYLSRUSA-N 502.464 2.318 30 10 KEEE O=C(CSc1n[nH]c(N/N=C/c2ccc(O)cc2)n1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 20833605 VBHQTSWYJXAJSJ-LPYMAVHISA-N 501.594 2.472 30 10 KEEE COc1cccc(N2C(=O)[C@](NS(=O)(=O)c3nnc(N)s3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)c1 100681688 YEHXKPFJBIZSOY-IBGZPJMESA-N 531.538 2.398 30 10 KEEE COc1cc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)c2ccccc2)cc(Br)c1O 107052639 HBSXGERAOHVMDW-CJEGQJQSSA-N 529.351 2.080 30 10 KEEE COc1cc(C=c2sc(=C(C#N)C(=O)N3CCOCC3)n(-c3ccccc3)c2=O)ccc1OCC(=O)Nc1ccccc1 1772724902 PAZIJOAQORNISF-UHFFFAOYSA-N 596.665 2.287 30 10 KEEE CC[C@@](C)(NC(=O)c1ccc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1cccc(C#N)c1 1866909508 QZCNTXYCWBNBQV-RPLLCQBOSA-N 523.659 2.405 30 10 KEEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccccc2C(=O)OCC)cn1CCNC(C)=O 1870392055 BENAWJZZYIWQAY-UHFFFAOYSA-N 510.591 2.353 30 10 KEEE C=CCN(CC=C)c1nc(=NCc2ccc(S(N)(=O)=O)cc2)nc(Nc2ccc(NC(C)=O)cc2)[nH]1 1871481997 SRNRVLYBVFQWMX-UHFFFAOYSA-N 508.608 2.433 30 10 KEEE O=C(CSc1n[nH]c(N/N=C/c2ccccc2O)n1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 20832439 SXVXDMXWJUWHQG-LPYMAVHISA-N 501.594 2.472 30 10 KEEE COc1ccc(C2CC(=O)C(=CNCCN3CCN(CC(=O)NC4Cc5ccccc5C4)CC3)C(=O)C2)cc1OC 104046797 UWBDTMZQPDXOHI-UHFFFAOYSA-N 560.695 2.094 30 10 KEEE C=CCOC(=O)c1sc(NC(=O)CN2CCN(S(=O)(=O)c3cc(C)ccc3OC)CC2)nc1C 1858632113 SFHIOAYNPOEHLQ-UHFFFAOYSA-N 508.622 2.056 30 10 KEEE CCC[C@@H](NC(=O)c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1)C(=O)Nc1ccc(C#N)cc1 1866649178 UPCJUAIQVYHWDR-NHCUHLMSSA-N 503.602 2.056 30 10 KEEE COc1ccc(CCN2C(=O)c3ccc(C(=O)N[C@@H](CO)C(=O)N[C@@H](C#N)c4ccc(C)cc4)cc3C2=O)cc1 1867510171 WOMIXRWGFUTJIN-UIOOFZCWSA-N 540.576 2.314 30 10 KEEE COc1cc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2cccc(C)c2)cc(Br)c1O 107108036 DZUWUAIRLUJUED-CCVFCUKESA-N 573.404 2.094 30 10 KEEE C=C1[C@H]2C(=O)[C@H]3[C@H]4N(C)[C@H]5C[C@@]3([C@@H]1OC(C)=O)[C@@H]([C@@H]2OC(C)=O)[C@]41[C@H](OC(C)=O)[C@H](OC(=O)c2ccccc2)C[C@](C)(C=O)[C@@H]51 257398068 COSBAEJVJIUFND-LXMRHJOUSA-N 619.667 2.306 30 10 KEEE biogenic C=CCn1c(C(=O)N2CCN(c3ccccn3)CC2)cc2c(NCc3ccc(S(N)(=O)=O)cc3)ncnc21 1875230276 RNJBYYPFHHXTSD-UHFFFAOYSA-N 532.630 2.234 30 10 KEEE N#Cc1nccnc1O[C@@H]1CCCN(C(=O)C[C@H]2CSc3nc4c(cnn4-c4ccccc4)c(=O)n32)C1 1891839312 VFSROVDFSKRWDJ-ZWKOTPCHSA-N 514.571 2.351 30 10 KEEE CC(C)(C)OC(=O)N[C@H]1C[C@@]2(NS(=O)(=O)c3cc(B4OC(C)(C)C(C)(C)O4)cs3)CO[C@H]1C2 2282328611 ABUZBZBRIKJVCK-GXZWQRSESA-N 500.448 2.150 30 10 KEEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)[C@](C)(CO)C1 2282331961 UHDCXNXIFZPGQU-NRFANRHFSA-N 502.464 2.040 30 10 KEEE CC(C)(C)OC(=O)NCCN(CC(F)F)S(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2282490916 JPIHBDWPNTWFBZ-UHFFFAOYSA-N 511.422 2.364 30 10 KEEE CC(C)(C)OC(=O)NCC[S@@](C)(=O)=NS(=O)(=O)Cc1ccccc1B1OC(C)(C)C(C)(C)O1 2282847322 XKFIUMXHZDYGDA-JGCGQSQUSA-N 502.464 2.438 30 10 KEEE Cc1c(C=C2SC(=S)N(Cc3ccccc3)C2=O)c(N2CCN(CCO)CC2)n(C)c(=O)c1C#N 2314435769 LGXLVYMKPGSDBM-UHFFFAOYSA-N 509.657 2.081 30 10 KEEE CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OCC(N)=O)cc2)cc1 100874618 JVYMFRMEGSYBCW-SANMLTNESA-N 537.613 2.496 30 10 KEEE CC(=O)OC[C@@H](OC(C)=O)[C@H]1OC(=O)C(=N\Nc2ccc([N+](=O)[O-])cc2)/C1=N\Nc1ccc([N+](=O)[O-])cc1 101570503 WJENUNQQKHBGQA-XZXNZJTESA-N 528.434 2.159 30 10 KEEE C=C1[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@]2(COC(=O)c3ccccc3)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(O)[C@@]4(C)OC[C@@]3(C)[C@@H](CC4=O)[C@@H](OC(C)=O)[C@H]12 257631914 XUMIEQQAVQWNBJ-KDLCNNALSA-N 728.744 2.193 30 10 KEEE C=CCn1nc(C)c(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NCC)cc3)n[nH]2)c1C 1084011315 VNMVLJQOBOFRMH-UHFFFAOYSA-N 517.641 2.279 30 10 KEEE COc1ccc(CCN2C[C@@H](C(=O)Nc3c(C#N)nnn3-c3ccc(NC(C)=O)cc3)CC2=O)cc1OC 1870150046 WYOZTJQGGBAZNX-SFHVURJKSA-N 517.546 2.144 30 10 KEEE Cn1nc(C(=O)N[C@H]2CSCCN(C(=O)OC(C)(C)C)C2)c(B2OC(C)(C)C(C)(C)O2)c1Cl 2282040799 NQXNRRFWJIYMGQ-CYBMUJFWSA-N 500.858 2.455 30 10 KEEE Cc1cc(S(=O)(=O)NCC2(CNC(=O)OC(C)(C)C)COC2)sc1B1OC(C)(C)C(C)(C)O1 2282313276 JGBHSATWYRAJJI-UHFFFAOYSA-N 502.464 2.175 30 10 KEEE CC(C)(C)OC(=O)NCC1(NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)COC1 2282494836 DCIPLFLKXVGGCE-UHFFFAOYSA-N 502.826 2.211 30 10 KEEE COC(=O)[C@H](Cc1ccccc1)NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@@H](O)[C@H]3[C@@]2(C)CC1 2297639486 WKOIITGIIRRQGT-BCNXXLLHSA-N 596.721 2.486 30 10 KEEE CN(C)S(=O)(=O)c1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccs2)cc1 2297740299 RPJUMAUCSPIONY-OAQYLSRUSA-N 519.645 2.142 30 10 KEEE COc1cc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2cccc(C)c2)cc(Br)c1O 107108041 DZUWUAIRLUJUED-YHXLMIJNSA-N 573.404 2.094 30 10 KEEE COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H](C)O)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1 1862699071 JMNSFTLGPZROIZ-IQGLISFBSA-N 526.586 2.374 30 10 KEEE COc1cccc(C(=O)C2=C(O)C(=O)N(C[C@H](C)O)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)c1 1862710735 CITDCZIMDDXEJV-BVZFJXPGSA-N 526.586 2.374 30 10 KEEE CSCC[C@H](NC(=O)c1ccc2c(c1)C(=O)N([C@@H](C)C(=O)O)C2=O)C(=O)N[C@@H](C#N)c1ccc(C)cc1 1867496579 FLVXPVMSTNCUFJ-JHVJFLLYSA-N 522.583 2.297 30 10 KEEE CCOC(=O)c1sc(C2=C(N)N(CCc3ccc(S(N)(=O)=O)cc3)CC2=O)nc1-c1ccccc1 1872796173 OCABJPAKOGOGNA-UHFFFAOYSA-N 512.613 2.389 30 10 KEEE COc1ccc(N2C[C@@H](c3nnc(SCCO)n3/N=C/c3cc(OC)c(O)c(OC)c3)CC2=O)cc1 1874200452 BBDUBUMSPBRGCQ-WJNWYLSZSA-N 513.576 2.497 30 10 KEEE CCn1cc(/C=N/Nc2nc(SCC(=O)Nc3nnc(SCc4nnc(C)o4)s3)n[nH]2)cn1 20838094 KITVVBORLNDDCY-HAVNEIBRSA-N 506.603 2.033 30 10 KEEE Cc1c(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)c(N2CCN(CCO)CC2)n(C)c(=O)c1C#N 33389661 LGXLVYMKPGSDBM-STZFKDTASA-N 509.657 2.081 30 10 KEEE CCCCCCCCCCCC(=O)Nc1ccc2c(c1)C(=O)O[C@]21c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2Oc2cc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc21 256930345 SLIWIQKBDGZFQR-OMRSSOJWSA-N 853.915 2.471 30 10 KEEE CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(NN=Cc3c(C)nn(CCO)c3C)n2)c(C#N)c1C 1084443978 VDAYPMZFOOMDSS-UHFFFAOYSA-N 531.624 2.205 30 10 KEEE CC1(C)OB(c2cncc(S(=O)(=O)N3CCC[C@H](NC(=O)OCc4ccccc4)C3)c2)OC1(C)C 2278537491 SALRXIKLSKOPKP-FQEVSTJZSA-N 501.414 2.460 30 10 KEEE CC(C)(C)OC(=O)N[C@@H]1[C@@H]2CCO[C@H]2[C@H]1NS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282347196 UOJJHEVNLWDIFQ-PQEBFOHHSA-N 500.448 2.006 30 10 KEEE CC(C)(C)OC(=O)N[C@](C)(CO)CNS(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1 2282873305 JVGFUYPYDSUMCB-NRFANRHFSA-N 504.842 2.193 30 10 KEEE C=C(CO[C@@H]1[C@@H]2O[C@H](c3ccccc3)OC[C@H]2O[C@@H](OCC#Cc2ccc(O)c(C(=O)OC)c2)[C@H]1NC(C)=O)C(=O)OCC 100032362 FDFWTDBKYXIHJM-PWUUJYBQSA-N 609.628 2.395 30 10 KEEE CC(=O)Oc1ccc(C[C@@H](NC(=O)c2ccc3c(c2)C(=O)N(CC(=O)O)C3=O)C(=O)N[C@@H](C#N)c2ccc(C)cc2)cc1 1867654043 OHXWVLDIRJOSCK-FTJBHMTQSA-N 582.569 2.323 30 10 KEEE COc1ccccc1N1CCN(c2nc(NC(=O)c3cccc(C#N)c3)n([C@H]3CCS(=O)(=O)C3)n2)CC1 1870068107 LFPACGLMMZGGQS-FQEVSTJZSA-N 521.603 2.097 30 10 KEEE COc1cc(/C=N/n2c(SC)nnc2[C@H]2CC(=O)N(C(C)C)C2)ccc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c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282330631 BVTCXWDIMTZWLZ-GJZGRUSLSA-N 502.464 2.350 30 10 KEEE C[C@H](NC(=O)OC(C)(C)C)[C@H]1CN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CCO1 2282502300 JFRCXIWJCGNWNT-GOEBONIOSA-N 502.464 2.350 30 10 KEEE COc1ccc(OC)c(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)[nH]2)c1 104445246 ZQEXRLXAZUGYOM-ZVHZXABRSA-N 561.646 2.020 30 10 KEEE CCOc1cc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccc(C)cc2)cc(Br)c1O 107170349 NLOBBMCQPUDFAN-GWSQHKCYSA-N 587.431 2.484 30 10 KEEE COCCc1nnc(SCC(=O)NCc2ccco2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2331273371 DCRXALIHPIIBCM-UHFFFAOYSA-N 502.509 2.030 30 10 KEEE CCNS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3cc(OC)c(OC)c(OC)c3)n2)cc1 1084087789 SUUYNKJEXKONKZ-UHFFFAOYSA-N 549.635 2.306 30 10 KEEE CC(=NNc1nc(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n[nH]1)c1ccc(N)cc1 1084133996 OVGPUCNCSGNXJX-UHFFFAOYSA-N 544.663 2.365 30 10 KEEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1C(=O)NC1(CNC(=O)OC(C)(C)C)CCN(Cc2ccccc2)CC1 2282191820 QHAYRXBIJKDSIR-UHFFFAOYSA-N 554.501 2.404 30 10 KEEE CC(C)(C)OC(=O)NC1(CNS(=O)(=O)c2c(Cl)cccc2B2OC(C)(C)C(C)(C)O2)COC1 2282510758 DKAMGQKTOXMOIN-UHFFFAOYSA-N 502.826 2.211 30 10 KEEE CC(C)(C)OC(=O)NCC[S@](C)(=O)=NS(=O)(=O)c1ccc(F)c(B2OC(C)(C)C(C)(C)O2)c1 2282843282 LARUHEQIFPUPSL-YTTGMZPUSA-N 506.427 2.436 30 10 KEEE COc1ccc(NC(=O)CSc2nnc(NN=Cc3cc(OC)c(OC)c(OC)c3)n2N)c(OC)c1 1083908266 BXMLJLZEGJXWKR-UHFFFAOYSA-N 517.568 2.212 30 10 KEEE O=C([C@H](CSCc1ccccc1)N=C1NS(=O)(=O)c2ccccc21)N1CCC2(CC1)OCCO2 1869928351 VCDDUCJVDMNVPK-FQEVSTJZSA-N 501.630 2.393 30 10 KEEE COc1cc(Br)cc(/C=N/n2c(SCC(N)=O)nnc2[C@H]2CC(=O)N(C(C)(C)C)C2)c1O 1874275539 XHEGLFXUZMBMOP-WQQCXNOLSA-N 525.429 2.329 30 10 KEEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCCN(c3ccc4nncn4n3)CC2)[C@@H]1c1ccc(C#N)cc1 1890889438 IUNMHKLIZLTASK-ZEQRLZLVSA-N 504.620 2.128 30 10 KEEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2329011980 HKOJSLQOIGIJGP-INIZCTEOSA-N 531.595 2.182 30 10 KEEE COC(=O)c1ccc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)[nH]2)cc1 104452831 FMTKXOCMVFJBLO-PCLIKHOPSA-N 573.657 2.179 30 10 KEEE COC(=O)c1ccc(C=NNc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)n2N)cc1 1084303214 SCPONMSXYDJNBZ-UHFFFAOYSA-N 586.700 2.376 30 10 KEEE CCOc1ccccc1OCc1nnc(SCC(N)=O)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874240782 YLNSPGDOSCBTSV-BHGWPJFGSA-N 514.520 2.395 30 10 KEEE CN1CCN(c2n[nH]c(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)c2C#N)CC1 1887579181 IPKCKXFDIFIDOE-UHFFFAOYSA-N 505.604 2.032 30 10 KEEE C[C@@H](c1nscc1B1OC(C)(C)C(C)(C)O1)N(C)S(=O)(=O)CCCN1C(=O)c2ccccc2C1=O 2130040428 DJVBQMXMPBYRQO-HNNXBMFYSA-N 519.454 2.451 30 10 KEEE COc1cc(C=Nn2c(CNC(C)=O)nnc2SCC(=O)Nc2nccs2)cc(OC)c1OC 2330749886 YFJUALMEYWAYME-UHFFFAOYSA-N 505.582 2.010 30 10 KEEE COC1=C(C(=O)O)[C@H](C)[C@@]23O[C@]24c2cc(O)c5c(c2N[C@H]3C#C/C=C\C#C[C@H]14)C(=O)c1c(O)ccc(O)c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c1ccc(O)cc1)NC(=O)[C@H]1CC(=O)N(c2ccccc2C(=O)OC)C1 1862181020 SZBNRIXAKUPMII-NZQKXSOJSA-N 505.571 2.460 30 10 KEEE C=CCOC(=O)c1sc(NC(=O)COc2cn(C[C@H]3CCCO3)c(CSCCO)cc2=O)nc1C 1870226202 AVBPHDFRBXQPOC-QGZVFWFLSA-N 523.633 2.378 30 10 KEEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)N[C@@H](C)CC)cn1CCc1ccc(S(N)(=O)=O)cc1 1870526583 YRCRATHQPLCJHK-FQEVSTJZSA-N 516.664 2.206 30 10 KEEE CN1CCN(CC#CCOC2CCN(C(=O)[C@@H]3CC(=O)N(c4cccc(Br)c4)C3)CC2)CC1 1890323170 PNQPAZFVMDSIMV-HXUWFJFHSA-N 517.468 2.060 30 10 KEEE N[S@](=O)(O)=C1C=CC(=NC(=O)CCn2c3c(sc2=O)[C@H]2c4ccccc4OC[C@H]2CS3)C=C1 585657650 KIBHZUITLCSPQQ-ORAYPTAESA-N 503.627 2.443 30 10 KEEE COc1ccc(C=NNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1OCc1ccccc1[N+](=O)[O-] 1084062688 UOCIBWXZGDTLQD-UHFFFAOYSA-N 550.576 2.487 30 10 KEEE COC(=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 1565535755 DTUAOVYKPDCWLH-FXKBPKLNSA-N 612.720 2.191 30 10 KEEE Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)[C@H](CO)NC(=O)C3CCN([C@@H](C#N)c4cccs4)CC3)cc2)n1 1866866194 FRBPVFCUIQBGQZ-VXKWHMMOSA-N 583.696 2.040 30 10 KEEE C=CCn1cc(OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)cc1CN1CCC(CO)CC1 1870598432 GQVUHKMHTAUMNJ-UHFFFAOYSA-N 521.618 2.054 30 10 KEEE CN1C(=CC(=O)COC(=O)[C@@H]2C[C@H](O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])C(C)(C)c2ccccc21 2054788373 ZNITWDSKDFRUSI-KKSFZXQISA-N 529.571 2.143 30 10 KEEE CC(C)(C)OC(=O)NCC[C@H]1CN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CCO1 2282848380 MWJHGXXXFQHVBL-INIZCTEOSA-N 502.464 2.352 30 10 KEEE CCOC(=O)[C@@H]1CCCN(c2c(C=C3SC(=S)N(CCC(=O)O)C3=O)c(C)c(C#N)c(=O)n2C)C1 2314457350 GBXWIMTVLUJYML-CQSZACIVSA-N 518.617 2.021 30 10 KEEE CCCN(CCC)C(=O)CSc1nnc(CNC(C)=O)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2330778187 UKNJVDXMDCJQKN-UHFFFAOYSA-N 519.584 2.217 30 10 KEEE C=C1C(=O)[C@]23[C@H](OC(C)=O)[C@]1(O)C[C@H](OC(C)=O)[C@H]2[C@@]1(C)[C@@H](OC(C)=O)CCC(C)(C)[C@H]1C[C@H]3OC(C)=O 503923035 OICJJPULPAOUPO-MFYQHTKPSA-N 534.602 2.436 30 10 KEEE biogenic COC(=O)[C@@H]1O[C@@H](Oc2ccc([C@H](C#N)C3(O)CCCCC3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 1848435573 NYWMHDNYLGDOGH-PPSGPYSESA-N 547.557 2.061 30 10 KEEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC[C@@]1(NC(=O)OC(C)(C)C)CCOC1 2282312770 BAVVOPFWLGCDKX-NRFANRHFSA-N 502.464 2.318 30 10 KEEE C[C@H](NC(=O)OC(C)(C)C)[C@H]1CN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CCO1 2282346011 SOMWSSIDQOAWJG-LSDHHAIUSA-N 502.464 2.350 30 10 KEEE CN(CC[S@](C)(=O)=NS(=O)(=O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1)C(=O)OC(C)(C)C 2282349190 VQQDIPWCJBQALR-YTTGMZPUSA-N 503.452 2.034 30 10 KEEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NCCN(C[C@@H](C)O)C(=O)OC(C)(C)C 2282837853 XRZVKEAJKVWHJK-CQSZACIVSA-N 504.480 2.252 30 10 KEEE CCOc1ccc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@@H](O)COc2cccc(C)c2)cc1 107334220 XSAVYFPALIXZFF-FBBDWWHMSA-N 506.563 2.027 30 10 KEEE C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](CC(=O)O)C(=O)O 504641102 HXFUJZUMEQLQDU-XSCHXWKNSA-N 561.628 2.186 30 10 KEEE COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H](C)O)[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1OC 1862578847 PMQQXBJDEYIAKC-LAJNKCICSA-N 500.460 2.342 30 10 KEEE Cc1nc(S(=O)(=O)N(Cc2ccccc2)CC2(O)CN(C(=O)OC(C)(C)C)C2)c(B2OC(C)(C)C(C)(C)O2)n1C 2282512713 VJHPQYRDVYFEOS-UHFFFAOYSA-N 576.525 2.200 30 10 KEEE Cc1cc(S(=O)(=O)NCCC2(O)CN(C(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282840429 GTTOYNIKXVWMFR-UHFFFAOYSA-N 502.464 2.006 30 10 KEEE CC(=O)c1cccc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N3CCN(CCO)CC3)C2=O)c1 526696297 VIMJGALDWLHWMB-UHFFFAOYSA-N 505.600 2.260 30 10 KEEE CCOC(=O)[C@@H]1CCCN(C(=O)C(/C=C2/C(=O)ONN2c2ccc(OC)cc2)=NC(=O)c2ccccc2)C1 585673334 BALFZEZBCWSRRK-HCIWHGFTSA-N 520.542 2.445 30 10 KEEE O=C(CSc1n[nH]c(NN=Cc2cc(Br)ccc2O)n1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 1084397748 QDIZDYZLCLTVGP-UHFFFAOYSA-N 596.489 2.471 30 10 KEEE CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C 1857741789 LPLVUJXQOOQHMX-WMLNSIJVSA-N 822.942 2.246 30 10 KEEE Cc1cc(N2CCOCC2)nc(N2CCN(C(=O)[C@H]3SCC(=O)N(C(C)C)[C@@H]3c3ccc(C#N)cc3)CC2)n1 1890710481 PSSLGZYZMUIFNT-FTJBHMTQSA-N 549.701 2.236 30 10 KEEE CN1CCN(CC#CCOC2CCN(C(=O)[C@H]3CCCN3S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)CC1 1890931584 NNNBVWVVCKRVSS-XMMPIXPASA-N 556.651 2.117 30 10 KEEE CC(C)(C)OC(=O)N1CC(O)(CN(Cc2ccccc2)C(=O)c2nccnc2B2OC(C)(C)C(C)(C)O2)C1 2256068133 XJMWPZUQLGRWDH-UHFFFAOYSA-N 524.427 2.400 30 10 KEEE CN([C@H]1CCN(C(=O)OCc2ccccc2)C1)S(=O)(=O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1 2267356681 RCEYKTXDRZRKSD-FQEVSTJZSA-N 501.414 2.412 30 10 KEEE COc1ccc(N2C[C@H](c3nnc(SCC(N)=O)n3N=Cc3cccc(OC)c3OC)CC2=O)cc1 2325880549 DFHUCPRPDFHBQB-MRXNPFEDSA-N 510.576 2.284 30 10 KEEE COc1ccc(N2C(=O)[C@](NS(=O)(=O)c3nnc(N)s3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 100681692 BHZKSRVUSIZFKI-IBGZPJMESA-N 531.538 2.398 30 10 KEEE CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N/C(=C1\C(=O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3N(Cc3ccc(F)cc3)C1=O)N2 198020335 VPHXUNBMNWOYNQ-XLBCSPGISA-N 560.629 2.139 30 10 KEEE N#Cc1ccccc1NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1ccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1 1866648905 SWPFZQDXDPUCLL-UKILVPOCSA-N 567.645 2.204 30 10 KEEE CCN1CCN(CC#CCOC2CCN(C(=O)C3CN(c4nc5c(OC)cccc5s4)C3)CC2)CC1 1890730875 MCGRXMYXNYOROD-UHFFFAOYSA-N 511.692 2.390 30 10 KEEE 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]1O 2037504666 ACTOXUHEUCPTEW-CXAHCEEZSA-N 843.065 2.325 30 10 KEEE CO[C@@H]1C[C@@H](CNC(=O)OC(C)(C)C)N(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282493962 WYCIGTRBCKWHHW-LSDHHAIUSA-N 502.464 2.350 30 10 KEEE C=CCN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N(C)C)c3)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21 101075873 HHGYFKFOTQZVIT-VKGTZQKMSA-N 551.621 2.381 30 10 KEEE CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3cc(OC)c(OC)c(OC)c3)n2N)cc1 104460028 RJPGCNUYDOZAPB-VULFUBBASA-N 592.704 2.225 30 10 KEEE C/C(=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1)c1ccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1 105647410 NWOCEOXDICKZHO-QWCGLCCESA-N 534.621 2.061 30 10 KEEE CCc1cccc(OC[C@H](O)Cn2c(N/N=C/c3cc(Br)ccc3O)nc3c2c(=O)n(C)c(=O)n3C)c1 606629546 BFIJBIQPQISCGF-WAOIHUCGSA-N 571.432 2.350 30 10 KEEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(O)c([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2 1862610296 HMQWSWPHFUULQD-HSZRJFAPSA-N 525.514 2.372 30 10 KEEE C=CCn1c(C(=O)Nc2ccc3c(c2)C(=O)N(C)C3=O)cc2c(N3CCC4(CC3)OCCO4)ncnc21 1873652990 MMFQPWGVRVVZNX-UHFFFAOYSA-N 502.531 2.439 30 10 KEEE CC(C)(C)OC(=O)N1CCN([S@](C)(=O)=NC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)sn2)CC1 2282600496 VXTZPBLKRBXTBL-MGBGTMOVSA-N 500.452 2.148 30 10 KEEE COc1cc(C=NNc2nc(SCCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n[nH]2)cc(OC)c1OC 1084412764 SWGIWMKAFIKUDR-UHFFFAOYSA-N 535.608 2.045 30 10 KEEE CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=N)/C1=C1/C(=O)C(c2c(C)[nH]n(-c3ccc(S(=O)(=O)O)cc3)c2=N)=C1O 1088418667 UVMWLQMXJBGEBO-UUJKZJRWSA-N 584.592 2.108 30 10 KEEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCO)c(CN(CC=C)CC=C)cc2=O)nc1C 1870323243 MHMQIYDJCWDOBJ-UHFFFAOYSA-N 502.593 2.140 30 10 KEEE CN(CC[S@](C)(=O)=NS(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1)C(=O)OC(C)(C)C 2282846130 FBWZFMLHKKPUAO-YTTGMZPUSA-N 523.508 2.237 30 10 KEEE C=CCN1C(=O)[C@]2(C(C(=O)c3cccc(S(=O)(=O)N(C)C)c3)=C(O)C(=O)N2CCCOC)c2ccccc21 101075823 UYZHKXHWCHLDJT-HHHXNRCGSA-N 539.610 2.239 30 10 KEEE C=CCOc1cn(Cc2ccc(S(N)(=O)=O)cc2)c(CN2CCN(Cc3ccccc3)CC2)cc1=O 1870385474 ZAQGPZACWYSOCC-UHFFFAOYSA-N 508.644 2.427 30 10 KEEE CO[C@@H]1O[C@H]([C@H](C)[C@@H]2CC[C@@H]3C4=CC(=O)[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@@]32C)CC[C@H]1C 2112807360 WBAQZGCULGWMSH-MHKSKMIVSA-N 752.939 2.205 30 10 KEEE CC(C)(C)OC(=O)NCC[C@H]1CN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CCO1 2282853048 XXKNQJMLCDVSCQ-HNNXBMFYSA-N 502.464 2.352 30 10 KEEE Cc1c(C=C2SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)c(N2CCN(C)CC2)n(C)c(=O)c1C#N 2314457496 MUJOVJMVLPKGKB-UHFFFAOYSA-N 523.640 2.447 30 10 KEEE 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]1O 252441616 ACTOXUHEUCPTEW-JNQYENBPSA-N 843.065 2.325 30 10 KEEE C=CC[N+](C)(C)[C@H]1C[C@H](C)O[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)[C@@H]1O 1848433129 DFBGMUWTXDVSEL-DMGXOHBCSA-N 775.010 2.486 30 10 KEEE C=CCNS(=O)(=O)c1ccc2nc(NC(=O)c3nn(-c4ccccc4F)c(=O)cc3O)sc2c1 1866268044 DNHTVRKFNKNWSQ-UHFFFAOYSA-N 501.521 2.404 30 10 KEEE CC[C@@H](C)[C@H](C(=O)Nc1c(C#N)nnn1-c1ccc2c(c1)C(=O)N(C)C2=O)N1C(=O)c2ccccc2C1=O 1870157018 KVSOVYIPCLCTSY-ZUOKHONESA-N 511.498 2.014 30 10 KEEE C=CCn1c(C(=O)N2CCC(O)CC2)cc2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)ncnc21 1873563222 NBJSZDOZIAQURC-UHFFFAOYSA-N 504.591 2.265 30 10 KEEE CN([C@@]1(CNC(=O)OC(C)(C)C)CCOC1)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282346600 WZMKTFBJMXYPBO-OAQYLSRUSA-N 502.464 2.352 30 10 KEEE CC(C)(C)OC(=O)NC[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2282831178 GFCULCCBAHJLPS-QWHCGFSZSA-N 522.882 2.349 30 10 KEEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1N=Cc1cc(OC)c(O)c(OC)c1 2329011966 DHFAMFABIXYSIF-INIZCTEOSA-N 504.613 2.226 30 10 KEEE Cc1c(/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(NCc2ccc3c(c2)OCO3)n(C)c(=O)c1C#N 101097796 WADQRIJQCSEXCX-SOQIOHJVSA-N 558.663 2.295 30 10 KEEE 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](C=C[C@@]34CO4)[C@@H]2C)C(=O)N1[C@@H]1CC[C@H](O)[C@H](C)O1 169363256 KVTPRMVXYZKLIG-NCAOFHFGSA-N 600.709 2.460 30 10 KEEE in-vivo 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]1O 257374425 ACTOXUHEUCPTEW-HTAOAUFZSA-N 843.065 2.325 30 10 KEEE CS(=O)(=O)O[C@@H]1[C@@H]2CC[C@@H]3[C@@H]2[C@@H]2[C@@]1(Br)CC[C@]2(Br)[C@@H]3OS(C)(=O)=O 381075329 QUFOSDHLLFXASR-AOMWSVABSA-N 508.250 2.023 30 10 KEEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](CC(=O)O)C(=O)O 1565537042 HXFUJZUMEQLQDU-ZQVNVMJASA-N 561.628 2.186 30 10 KEEE COc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1O 1862762036 ZGFGEFVTNGISFG-OAQYLSRUSA-N 513.503 2.228 30 10 KEEE C=CCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(OCc2ccccc2Cl)cc1 1865722618 VZYVCHRNXNOMEW-IBGZPJMESA-N 508.962 2.313 30 10 KEEE CO[C@H]1C[C@H](CNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)N(C(=O)OC(C)(C)C)C1 2282854424 RFYJOTADDYONQM-CABCVRRESA-N 502.464 2.350 30 10 KEEE CN(C)c1ccc(/C=N\Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccc(Cl)cc2)cc1 48555115 HEQCUEYDTMSOGJ-KZSFWESRSA-N 511.970 2.029 30 10 KEEE COc1cccc(CNC(=O)CSc2nnc(NN=Cc3c(C)nn(C(C)C)c3C)n2N)c1OC 1084626051 CBNRFUVFEHIGNL-UHFFFAOYSA-N 501.617 2.258 30 10 KEEE CCn1nnc2c(N3CCN(C(=O)C4CCN(c5oc(-c6cccs6)nc5C#N)CC4)CC3)ncnc21 1891757016 QASVSLFAQUPVHG-UHFFFAOYSA-N 518.607 2.395 30 10 KEEE CC(=O)OCc1cc(/C(C)=N\Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])ccc1OC(C)=O 102937098 WEPCIOFJIWYSKB-IWIPYMOSSA-N 534.547 2.440 30 10 KEEE CO[C@H]1C[C@@H](O[C@H]2CC[C@]3(C=O)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)O[C@@H](C)[C@@H]1O 257626158 XQCGNURMLWFQJR-FOSPTAJRSA-N 548.673 2.433 30 10 KEEE CC(C)N1C[C@H](c2nnc(SCC(=O)Nc3nccs3)n2/N=C/c2ccc(O)cc2O)CC1=O 1874333016 FCRMQMNEWSYKAA-CCYVPWSASA-N 501.594 2.483 30 10 KEEE CC(C)(C)OC(=O)N[C@@H]1[C@@H]2CCO[C@H]2[C@@H]1NS(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282345296 GJTJUTMVYNURDS-LCGIIJARSA-N 500.448 2.006 30 10 KEEE C=CCSc1nnc(NC(=O)CSc2nnc(N/N=C/c3ccc(C(=O)OC)cc3)n2N)s1 20913605 KDPSJXFGPNOQJI-AWQFTUOYSA-N 505.611 2.085 30 10 KEEE CC(C)NC(=O)CN1CCN(C(=O)CSc2nnc(N/N=C/c3cc(Br)c(O)c(Br)c3)[nH]2)CC1 253568469 LGPJRFHOJMEVPW-NUGSKGIGSA-N 618.356 2.242 30 10 KEEE C=C1[C@H](O)C[C@H](OC(C)=O)[C@]2(C)[C@H](OC(=O)c3ccccc3)[C@H](O)C3=C(C)[C@H](O)C[C@]3(C(C)(C)O)[C@@H](OC(C)=O)[C@H]12 257773527 ZJRNRUMUBVLZKF-UOSCWOFPSA-N 572.651 2.232 30 10 KEEE CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@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]1O 605695305 SUBWVHAACKTENX-AWMAKESQSA-N 698.895 2.054 30 10 KEEE CSCC[C@H](NC(=O)c1ccc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1cccc(C#N)c1 1866910043 VTQUIPSFVYGNEV-DQEYMECFSA-N 555.726 2.358 30 10 KEEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C[C@H]1CCO 2282339401 XYJGYCSAWPREQB-MRXNPFEDSA-N 502.464 2.040 30 10 KEEE Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N[C@]1(C)CCCN(C(=O)OCc2ccccc2)C1 2282350922 UINHZHFRUQWLPC-XMMPIXPASA-N 518.445 2.189 30 10 KEEE CC(C)(C)OC(=O)N1CCC(CO)(NS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CC1 2282864985 NRRWIKIQEJNWJG-UHFFFAOYSA-N 502.464 2.088 30 10 KEEE Cc1c(C=C2SC(=S)N(CCc3ccccc3)C2=O)c(N2CCN(CCO)CC2)n(C)c(=O)c1C#N 2314435779 MXGWXZCDRHZSCN-UHFFFAOYSA-N 523.684 2.124 30 10 KEEE CCCCCCCCCC=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 2333093428 IRFYVBULXZMEDE-WFCLXOBWSA-N 947.832 2.362 30 10 KEEE N#Cc1ccc(S(=O)(=O)N2CCCCCCNC(=O)[C@@H]3C[C@H](C(=O)N4CCN(c5ccccn5)CC4)C[C@H]32)cc1 1614602201 YMRGDDQEPHVJOH-SKBVVQJISA-N 564.712 2.378 30 10 KEEE Nc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(C(=O)O)cc2)c1 1862559629 SGDNZSIAVQVUAX-QFIPXVFZSA-N 521.551 2.435 30 10 KEEE CCCCCCCCn1cc(OCC(=O)N=c2nc3nc(C)cc(C)n3[nH]2)c(=O)cc1CN(C)CCO 1870429948 VYMGQBKHBWECEO-UHFFFAOYSA-N 513.643 2.127 30 10 KEEE CC(=O)NCc1nnc(SCC(=O)NC2CCCCC2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874434285 XIUBQKBFNFUUKZ-BHGWPJFGSA-N 517.568 2.017 30 10 KEEE Cc1c(C=C2SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(N2CCN(c3ccccc3F)CC2)n(C)c(=O)c1C#N 2314457321 FDJHPUWJMVQQJJ-KRWDZBQOSA-N 587.724 2.419 30 10 KEEE CCCCCCCCCCCCC/C=C\[C@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC 725419072 JUCWRRXMPGRQOG-YDJCMPTOSA-N 749.980 2.091 30 10 KEEE COCCc1noc(CCN/C=C2\C(=O)C[C@@H](C)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C2=O)n1 1615248153 BCLRRDGOINTCRU-LHLPBMGQSA-N 519.938 2.137 30 10 KEEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(CCO)CC2)=C(N)Oc2c1c(CC)nn2CC(C)C 1865230789 XMHXMZLFERJOFJ-QHCPKHFHSA-N 509.651 2.497 30 10 KEEE N#Cc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)cc2)c1 1866644393 MJLOANVGWNEZHR-JWQCQUIFSA-N 551.646 2.499 30 10 KEEE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)c1n[nH]cc1B1OC(C)(C)C(C)(C)O1 2247823462 PEDLRSHBZBQERD-UHFFFAOYSA-N 523.440 2.201 30 10 KEEE C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=NOCC(=O)NCc5ccccn5)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO 2297639245 FXKBKGGAPRRXSX-UITJLXAYSA-N 525.646 2.297 30 10 KEEE CCOC(=O)C1CCN(c2c(C=C3SC(=S)N(CCOC)C3=O)c(C)c(C#N)c(=O)n2C)CC1 2314425754 MEINXCWAGAPKHB-UHFFFAOYSA-N 504.634 2.193 30 10 KEEE CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@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]1O 1070008922 SUBWVHAACKTENX-GITNPZNFSA-N 698.895 2.054 30 10 KEEE CC(=O)c1cc2c(cc1NC(=O)CSc1nnc3n(N=Cc4ccccc4[N+](=O)[O-])cnn13)OCO2 1084133322 ZZJGAPIBDOFXHV-UHFFFAOYSA-N 508.476 2.378 30 10 KEEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCNC(C)=O)[C@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1C 1862410139 BJLAAZJLUWXBGK-QFIPXVFZSA-N 511.487 2.397 30 10 KEEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccc(O)c(O)c2)cc1 1862750996 HJXKESLNLJZRCU-NRFANRHFSA-N 525.495 2.432 30 10 KEEE CCOC(=O)c1ccc(N2C[C@@H](C(=O)Nc3c(C#N)nnn3-c3cc(OC)cc(OC)c3)CC2=O)cc1 1870151213 PGOMKEZKDRYARA-INIZCTEOSA-N 504.503 2.324 30 10 KEEE COC(=O)CSc1nnc(CNC(C)=O)n1/N=C/c1cc(Br)cc(Br)c1O 1874433994 IECCBFJEFVFTED-PTXOJBNSSA-N 521.191 2.292 30 10 KEEE CN(C[C@@H]1CN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CCO1)C(=O)OC(C)(C)C 2282332505 BVTWZZBSOOZILB-MRXNPFEDSA-N 502.464 2.304 30 10 KEEE CO[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1NS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282333788 SQXIEHDKVMJCFE-HZPDHXFCSA-N 502.464 2.350 30 10 KEEE CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H](N(C)c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 208072899 UJZVGSNZIKRAQJ-RBUKOAKNSA-N 503.453 2.362 30 10 KEEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(Nc3ccccc3-c3nnn(CC(N)=O)n3)C[C@H]1C)C2=O 1615244106 GDWSQYLIIUKSGM-XELLLNAOSA-N 538.948 2.415 30 10 KEEE COc1cc([C@@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2C[C@H](C)O)ccc1OCCN1CCOCC1 1862604764 XLGQMRCPQYLQED-BXKMTCNYSA-N 512.559 2.071 30 10 KEEE COC(=O)c1ccc(CSc2nnc(CNC(C)=O)n2/N=C/c2cc(OC)c(OC)cc2OC)o1 1874433388 SHMPWYDMZDWIIX-YSURURNPSA-N 503.537 2.494 30 10 KEEE C=C[C@](C)(O)CC/C=C(\C)C(=O)OC[C@@H]1O[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)[C@H](O)[C@H](O)[C@@H]1O 1614975662 CNQSCAAZMOPGOT-IALVJUBSSA-N 598.601 2.306 30 10 KEEE C=CCN1C(=O)COc2ccc(C(=O)[C@H](C)N3CCN(S(=O)(=O)c4ccc5nc(O)oc5c4)CC3)cc21 1858632415 KQXRZJRXRODLPM-INIZCTEOSA-N 526.571 2.023 30 10 KEEE CC(C)(NC(=O)c1ccc(N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1ccccc1C#N 1866903904 ZXQHGVYTRSTHEI-JOCHJYFZSA-N 509.632 2.014 30 10 KEEE CC(=O)Oc1ccc(C[C@@H](NC(=O)c2cc(C)cc(S(N)(=O)=O)c2)C(=O)Nc2cccc(C#N)c2)cc1 1867234780 KJDBVCJFUNPTFX-XMMPIXPASA-N 520.567 2.419 30 10 KEEE C=CCn1c(C(=O)NCCN2CCOCC2)cc2c(N3CCN(c4ccc(OC)cc4)CC3)ncnc21 1873594325 QHKMKSYSNNLJFK-UHFFFAOYSA-N 505.623 2.015 30 10 KEEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)c3c(Br)cnc4nccnc34)CC2)CC1 1890373221 WZLXPQLMAKDJOQ-UHFFFAOYSA-N 515.456 2.438 30 10 KEEE CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)C=C[C@@H]2O[C@H]2C[C@@H](C)OC(=O)C[C@H]1OC(C)=O 2058696841 WCTOMQRJHZLNHJ-NBYBMCMESA-N 844.005 2.225 30 10 KEEE CC1(C)OB(c2scnc2CS(=O)(=O)N[C@H]2CC[C@@H]2NC(=O)OCc2ccccc2)OC1(C)C 2255795932 ZKOKRHNWPHIHDH-IRXDYDNUSA-N 507.443 2.319 30 10 KEEE CC1(C)OB(c2ccccc2S(=O)(=O)N[C@@H]2CCOC[C@@H]2NC(=O)OCc2ccccc2)OC1(C)C 2282865424 UAYOXXYSFRCFTO-RTWAWAEBSA-N 516.425 2.348 30 10 KEEE Cc1cc(C(=O)Oc2ccc(C=NNc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)ccc1[N+](=O)[O-] 2297708449 IZICKELCDDWMSB-UHFFFAOYSA-N 548.560 2.427 30 10 KEEE COc1cc(C=NNc2nc3c(c(O)nc(=O)n3C)n2C[C@H](O)COc2ccccc2Cl)ccc1O 2328615505 VAKSZWOYHDHRRB-AWEZNQCLSA-N 514.926 2.089 30 10 KEEE CCOc1ccc(NC(=O)CSc2nnc(N/N=C/c3cc(OC)c(O)c([N+](=O)[O-])c3)n2N)cc1 21326753 QWIASHYVGHUTQG-LSHDLFTRSA-N 502.513 2.190 30 10 KEEE CN(C)S(=O)(=O)c1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2)cc1 102517253 YJZWAODQYUIZFI-FEYWKWKCSA-N 513.616 2.081 30 10 KEEE Cn1c(=O)c2c(nc(N/N=C/c3ccc(Br)cc3)n2C[C@@H](O)COc2ccccc2)n(C)c1=O 109054615 JQEHKTIKKRPHQI-YTIGJDNKSA-N 527.379 2.082 30 10 KEEE CCOC(=O)CN(CC(=O)OCC)[C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(C#N)cc1)C1CCCCC1 575141526 JYKYAHFZDYYXQL-JYFHCDHNSA-N 526.634 2.152 30 10 KEEE Cc1nnc(CN2CCCN(C(=O)CSc3nnc(N/N=C/c4cccc5ccccc45)n3N)CC2)o1 20912952 QPQVZSRPMCPIOU-VULFUBBASA-N 520.623 2.109 30 10 KEEE CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](c2cc([N+](=O)[O-])ccc2Cl)[C@@H](C#N)C(=O)N3)CC1 72444634 KMGRFNCJPFAALZ-GDBMZVCRSA-N 500.899 2.335 30 10 KEEE CC(C)n1cc(C=NNc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n2N)cn1 1084358169 SMDJWIQBYWUZLN-UHFFFAOYSA-N 546.683 2.121 30 10 KEEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](CC(=O)O)C(=O)O 1565537039 HXFUJZUMEQLQDU-JPHMURESSA-N 561.628 2.186 30 10 KEEE CC(C)C[C@@H]1NC(=O)CN(C(=O)CC2=C(c3ccccc3)CCC2=O)CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O 1616069508 RSAALRQONUMRMF-DQWNXYKBSA-N 643.785 2.257 30 10 KEEE Cn1nc(B2OC(C)(C)C(C)(C)O2)c(C(=O)NCC2(N(Cc3ccccc3)Cc3ccccc3)COC2)n1 2255620699 DRDGPDMKDBYGOC-UHFFFAOYSA-N 517.439 2.316 30 10 KEEE C#CCN(C1CCN(C(=O)OC(C)(C)C)CC1)S(=O)(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)O 2270519739 ZFAQSXXEXFGNGF-FQEVSTJZSA-N 523.608 2.031 30 10 KEEE C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C)C(=O)N[C@H](CCSC)C(=O)O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C 2297639591 ROTCNZAVWSFMFU-IUNFFOBYSA-N 603.782 2.484 30 10 KEEE C=CCN1C(=O)N[C@H](c2ccccc2Cl)C2=C1CN(CC(=O)N1CCC[C@@H](C(=O)OCC)C1)C2=O 34791880 OOAAZFIDUYCYQY-OPAMFIHVSA-N 500.983 2.490 30 10 KEEE C=CCO[C@H]1[C@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@H](O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H](COCc2ccccc2)O[C@@H](OC)[C@H]1NC(C)=O 575416464 AKMNBGCBZAVJTF-URLYRDBCSA-N 701.766 2.202 30 10 KEEE COc1cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)ccc1OCCN1CCOCC1 1863932264 MJKJRESERIZNCQ-MUUNZHRXSA-N 622.700 2.414 30 10 KEEE COc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCN(C)C)ccc1OCCN1CCOCC1 1863967900 XRLZIOXASMSSNF-VWLOTQADSA-N 554.600 2.454 30 10 KEEE CC[C@H](NC(=O)c1ccc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1cccc(C#N)c1 1866908762 LQUBTUPQTQPLOO-ZEQRLZLVSA-N 509.632 2.014 30 10 KEEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccccc2C(=O)OCC)cn1CCOCCO 1870392478 TYRUSDPIXDNWNJ-UHFFFAOYSA-N 513.591 2.225 30 10 KEEE C#CCOc1cn(CCc2ccc(S(N)(=O)=O)cc2)c(CN2CCN(c3ccccc3)CC2)cc1=O 1870561192 CIBPLNYNGJAXAX-UHFFFAOYSA-N 506.628 2.073 30 10 KEEE CCN=c1cc(C)nc(N2CCN(C(=O)[C@@H]3SCC(=O)N(C(C)C)[C@H]3c3ccc(C#N)cc3)CC2)[nH]1 1890609116 RETUVYGRHOVPKJ-BJKOFHAPSA-N 507.664 2.253 30 10 KEEE CC(C)(C)OC(=O)N[C@@H]1CC[S@](=O)(=NS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C1 2282836931 ACVDCUPTSNIEAS-RZQXLCLMSA-N 521.492 2.037 30 10 KEEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(S(=O)(=O)c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CC1 208074739 AVBDZDYTKXNLSC-IBGZPJMESA-N 552.503 2.090 30 10 KEEE O=C(CSc1n[nH]c(NN=Cc2ccccc2)n1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 1084502716 GSBGCGRJKQHHBG-UHFFFAOYSA-N 501.594 2.002 30 10 KEEE COc1ccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n[nH]2)cc1 1084645682 SLAHWVVWFDNXAF-UHFFFAOYSA-N 531.620 2.011 30 10 KEEE CC(=O)N[C@@H]1[C@H](O/N=C2\C(=O)N(CCCOc3cccc(C)c3)c3ccccc32)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 1615581213 WQHOQBBHGBDTSL-PKGHATFTSA-N 639.658 2.188 30 10 KEEE Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)NCC1(N(Cc2ccccc2)Cc2ccccc2)COC1 2267715763 BZDKXJPRHARQJF-UHFFFAOYSA-N 552.506 2.469 30 10 KEEE CC(C)(C)OC(=O)N[C@@]1(CO)CCCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282851375 ATBGLIKHZWICJT-NRFANRHFSA-N 502.464 2.088 30 10 KEEE CCCCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2CCOC)c2ccccc21 101068308 KCNHIJCUNNHTKV-GDLZYMKVSA-N 583.663 2.233 30 10 KEEE C#CCN1C(=O)[C@@H]2[C@H](c3cccc(OC(F)(F)F)c3)N[C@](Cc3ccc([N+](=O)[O-])cc3)(C(=O)O)[C@@H]2C1=O 248004734 PDYHFMNJMDABDO-KGYLXKDPSA-N 517.416 2.438 30 10 KEEE CCOC(=O)c1ccccc1N1C(=O)C(Sc2nc(C)cc(C)c2C#N)=C(N2CCN(CCO)CC2)C1=O 526696425 ZSKBBXCXRFFQAM-UHFFFAOYSA-N 535.626 2.234 30 10 KEEE 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)COCCOC)[C@H]2O)[C@](C)(O)C[C@H](C)/C(=N\O)[C@H](C)[C@@H](O)[C@]1(C)O 575232262 IMMLOPKYAWSSNJ-DBALEHQTSA-O 838.066 2.182 30 10 KEEE CC1=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H]2O[C@H](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 936069896 NCODPHFFVLKXKM-FXWDVQLYSA-N 653.725 2.391 30 10 KEEE in-vitro CCC(=O)O[C@@H]1C(C)(C)[C@@H]([C@H](O)C(=O)OC)[C@@]2(C)C(=O)[C@]1(O)[C@@H]1O[C@]13[C@H]2CC[C@]1(C)[C@@H](c2ccoc2)OC(=O)C[C@H]13 1076499742 FZBGZDZLYSLJFE-BARXBIAXSA-N 574.623 2.270 30 10 KEEE CCN(CC)c1ccc(C=NNc2nc(SCC(=O)Nc3nnc(SCC(N)=O)s3)n[nH]2)cc1 1084435559 ZEAHEBISAZQMBO-UHFFFAOYSA-N 520.670 2.257 30 10 KEEE CC(=O)Oc1ccc(C[C@H](NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)C(=O)Nc2ccccc2C#N)cc1 1866591562 BTZNUSWWADFRIV-NDEPHWFRSA-N 589.674 2.399 30 10 KEEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCN(c3cncc(-c4ccnn4C)n3)CC2)[C@@H]1c1ccc(C#N)cc1 1891555826 SUTWNSDHWOAZPE-IZZNHLLZSA-N 530.658 2.491 30 10 KEEE CC1=C[C@@H]2O[C@H]3C[C@H](OC(=O)/C=C\C=C\C(=O)OCCC4=CC(=O)OC4)[C@@](C)([C@]2(CO)CC1)[C@@]31CO1 2080410532 XOXGHVBPGVBUAR-YEZUQSSSSA-N 500.544 2.092 30 10 KEEE C=CCn1nc(C)c(/C=N/Nc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NCC)cc3)n[nH]2)c1C 59831302 VNMVLJQOBOFRMH-WSDLNYQXSA-N 517.641 2.279 30 10 KEEE O=C(NO)c1cc(I)c(I)c(I)c1O 196387508 PCFAXBKSAAIKCQ-UHFFFAOYSA-N 530.825 2.325 30 10 KEEE CO[C@H]1C[C@@H](C)[C@@H](OC)C2=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 306146288 DWFFHRSGCPBMKD-VJAKOMTOSA-N 560.644 2.059 30 10 KEEE biogenic C=CCNC(=O)O[C@@H]1CC(C(=O)N[C@H](CC(C)C)C(N)=O)=C[C@H](NC(=O)c2ccccc2Br)[C@H]1OC(=O)NCC=C 1616172671 KABFNEKTQHELJD-WBADGQHESA-N 634.528 2.455 30 10 KEEE C=CCN(CC=C)C(=O)[C@@H](NC(=O)c1ccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1)c1ccccc1 1868643482 SFTXMZRYYXFMJV-GOTSBHOMSA-N 516.641 2.319 30 10 KEEE CN1CCN(Cc2cc(=O)c(OCC(=O)Nc3sc4c(c3C#N)CCC4)cn2C[C@H]2CCCO2)CC1 1870324143 XBBNMXHFKONOPY-LJQANCHMSA-N 511.648 2.214 30 10 KEEE C=CCOC(=O)c1sc(NC(=O)COc2nonc2C(=O)NCCOc2ccc(OC)cc2)nc1C 1872706639 IDFQMZXLWIQOLU-UHFFFAOYSA-N 517.520 2.012 30 10 KEEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)C3CN(C(=O)c4ccc(F)c(F)c4)C3)CC2)CC1 1891319346 XDRVLGHSTUKKKM-UHFFFAOYSA-N 502.606 2.074 30 10 KEEE Cn1ncc(C(=O)NC2CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C2)c1B1OC(C)(C)C(C)(C)O1 2272031161 GTZWWQYMPSNWRS-UHFFFAOYSA-N 549.478 2.306 30 10 KEEE CCOc1cc(C=Nn2c(SCC(N)=O)nnc2[C@H]2CC(=O)N(c3ccc(OC)cc3)C2)ccc1O 2325880748 DATASGVDDMSKQJ-INIZCTEOSA-N 510.576 2.371 30 10 KEEE C=C[C@]1(C)CC(=O)[C@@]2(O)[C@]3(C)[C@H](O)CCC(C)(C)[C@H]3[C@@H](OC(=O)CCN(C)C)[C@@H](OC(C)=O)[C@@]2(C)O1 256444250 RSOZZQTUMVBTMR-OAOFGHRBSA-N 509.640 2.023 30 10 KEEE COCCc1noc(CCN/C=C2\C(=O)C[C@H](C)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C2=O)n1 1615248154 BCLRRDGOINTCRU-MPKAZZOISA-N 519.938 2.137 30 10 KEEE N#C[C@@H](c1cccs1)N1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)N2CCC(C(N)=O)CC2)CC1 1868795622 MKSSECXVCITCCN-PKTZIBPZSA-N 507.660 2.476 30 10 KEEE CN1CCN(CC#CCOC2CCN(C(=O)[C@H]3CCCCN3S(=O)(=O)c3ccc(Br)cc3)CC2)CC1 1891008252 NREVYTNMJKXWJM-RUZDIDTESA-N 581.577 2.251 30 10 KEEE COC[C@@]1(NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CCN(C(=O)OC(C)(C)C)C1 2282862668 GPRKSQSJXFCTAG-OAQYLSRUSA-N 502.464 2.352 30 10 KEEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)Nc3cc(-c4nnn(CC(=O)O)n4)ccc3O)C(=O)[C@@]12C 2297628939 XIQQKPPVMPKSFE-MHZLTWQESA-N 561.507 2.124 30 10 KEEE CS(=O)(=O)O[C@H]1[C@@H]2CC[C@@H]3[C@@H]2[C@@H]2[C@]1(Br)CC[C@]2(Br)[C@@H]3OS(C)(=O)=O 381075330 QUFOSDHLLFXASR-MCGRQHFOSA-N 508.250 2.023 30 10 KEEE 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)COCCOC)[C@@H]2O)[C@](C)(O)C[C@H](C)/C(=N/O)[C@H](C)[C@@H](O)[C@]1(C)O 1775953940 IMMLOPKYAWSSNJ-HXWJNOSWSA-O 838.066 2.182 30 10 KEEE in-vitro C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(C(C)=O)CC2)=C(N)Oc2c1c(C(F)(F)F)nn2C 1865226160 MLIYLKRBBYVRSR-KRWDZBQOSA-N 505.497 2.389 30 10 KEEE CC(=O)Nc1ccc(-n2nnc(C#N)c2NC(=O)CN2C(=O)c3ccc(Br)cc3C2=O)cc1 1870155659 YPUFVNQPKLHOIE-UHFFFAOYSA-N 508.292 2.095 30 10 KEEE CCCN(CCC)C(=O)COc1ccc(/C=N/n2c(CNC(C)=O)nnc2SCCCO)cc1OC 1874435369 CBNLNOPCDPNJGY-CVKSISIWSA-N 520.656 2.307 30 10 KEEE Cn1nc(C(=O)N=[S@@]2(=O)CC[C@@H](NC(=O)OC(C)(C)C)C2)c(B2OC(C)(C)C(C)(C)O2)c1Cl 2282546622 MERIAVMJNMHKRE-BJKMDYBSSA-N 502.830 2.278 30 10 KEEE CCCn1c(N2C[C@H](C)O[C@H](C)C2)c(C=C2SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314458990 CZCADNOIYGRQAQ-HLLBOEOZSA-N 550.728 2.440 30 10 KEEE CCOC(=O)[C@H]1CCCN(C(=O)C(/C=C2\C(=O)ONN2c2ccc(OC)cc2)=NC(=O)c2ccccc2)C1 585673335 BALFZEZBCWSRRK-MDDAHLSUSA-N 520.542 2.445 30 10 KEEE CC(=O)Oc1ccc(C[C@H](NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)C(=O)N2CCN(C(C)=O)CC2)cc1 1868796951 ZDIOWQPECCYDQC-UIOOFZCWSA-N 565.696 2.368 30 10 KEEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCN(c3ccc(-n4cccn4)nn3)CC2)[C@H]1c1ccc(C#N)cc1 1891019547 FIGSLAVTHDRIOF-JWQCQUIFSA-N 516.631 2.276 30 10 KEEE Cc1nn(C)cc1/C=N/Nc1nc(SCC(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)n[nH]1 20424217 LJFICECLRAPENV-UFFVCSGVSA-N 505.630 2.100 30 10 KEEE COc1ccc([C@@H]2/C(=C(/O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 107768665 XMXUTXNRVNCZSR-QQYUXEJHSA-N 543.642 2.090 30 10 KEEE C=C1CC[C@@H]2C(C)(C)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)CC[C@]2(C)[C@@H]1CC/C(C)=C/CO[C@@H]1OC[C@H](OC)[C@@H](O)[C@H]1O 253594319 XWFBLUACUWHAEN-DREBRFLCSA-N 584.747 2.056 30 10 KEEE biogenic COc1cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)ccc1OCCN1CCOCC1 1863932388 OWDJOXNPNNZUHD-GDLZYMKVSA-N 636.727 2.457 30 10 KEEE Cc1ccc([C@H](C#N)NC(=O)[C@H](CO)NC(=O)c2ccc3c(c2)C(=O)N(CCc2ccccc2)C3=O)cc1 1867429354 LCDLECNMJAUPQW-DQEYMECFSA-N 510.550 2.306 30 10 KEEE CC1(C)OB(c2csc(S(=O)(=O)NC[C@@H]3CN(C(=O)OCc4ccccc4)CCO3)c2)OC1(C)C 2267712733 HCZWOZIDPZKRQB-LJQANCHMSA-N 522.454 2.363 30 10 KEEE CC(C)(C)OC(=O)NCC1(O)CCN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CC1 2282847745 DGOZVMGDVDMWEY-UHFFFAOYSA-N 502.464 2.088 30 10 KEEE CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(NN=Cc3cc(OC)c(OC)c(OC)c3)n2N)cc1 1083995774 RJPGCNUYDOZAPB-UHFFFAOYSA-N 592.704 2.225 30 10 KEEE C=CCOC(=O)c1sc(NC(=O)CSc2nnc(Cc3ccc(OC)c(OC)c3)n2N)nc1C 1874553328 NKWKWGSJURSJPD-UHFFFAOYSA-N 504.594 2.438 30 10 KEEE CCN1CCN(CC#CCOC2CCN(C(=O)[C@H]3CCCC(=O)N3Cc3ccc(OC)cc3)CC2)CC1 1890432646 IDYKBQVJTPJRDC-HHHXNRCGSA-N 510.679 2.225 30 10 KEEE Cn1nc(C(=O)N[C@@H]2CSCCN(C(=O)OC(C)(C)C)C2)c(B2OC(C)(C)C(C)(C)O2)c1Cl 2282040800 NQXNRRFWJIYMGQ-ZDUSSCGKSA-N 500.858 2.455 30 10 KEEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1O 2282307275 ZNDLKXNRUNJMBA-HUUCEWRRSA-N 502.464 2.004 30 10 KEEE CN(C[C@H](O)CNC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1 2282492787 QLTHOYDOOOFWSK-CQSZACIVSA-N 504.842 2.145 30 10 KEEE CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C 169289786 LPLVUJXQOOQHMX-SOZFRNEXSA-N 822.942 2.246 30 10 KEEE CC(=O)N[C@@H]1[C@H](O/N=C2\C(=O)N(CCCOc3cccc(C)c3)c3ccccc32)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 1615581215 WQHOQBBHGBDTSL-SHFHOVRTSA-N 639.658 2.188 30 10 KEEE N#Cc1cccc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NCc3ccc4c(c3)OCO4)cc2)c1 1858977066 IEEAHYHWZMMGSJ-UHFFFAOYSA-N 506.540 2.448 30 10 KEEE COc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCNC=O)ccc1OCCN1CCOCC1 1863967008 DIVNUZLOPAHNCK-RUZDIDTESA-N 568.583 2.029 30 10 KEEE CC(=O)Nc1ccc(C)c(-n2nnc(C#N)c2NC(=O)CCCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c1 1870155602 VTCJPXKKVKALSX-UHFFFAOYSA-N 516.474 2.329 30 10 KEEE COc1ccc(/C=N/Nc2cnn([C@H]3CCS(=O)(=O)C3)c(=O)c2Br)c(Br)c1O 1873527390 WXOGMXOFAKSOJN-PODRTGRWSA-N 536.202 2.288 30 10 KEEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)CC2)CC1 1890952883 ODNHFEGBQMXJON-DEOSSOPVSA-N 548.725 2.263 30 10 KEEE CC(C)(C)OC(=O)N1CC(O)(CN(Cc2ccccc2)C(=O)c2ncncc2B2OC(C)(C)C(C)(C)O2)C1 2255866009 NCBGBMONANNFNH-UHFFFAOYSA-N 524.427 2.400 30 10 KEEE COc1cc(/C=N/Nc2nc(SCC(=O)NCc3ccc(OC)c(OC)c3)n[nH]2)c([N+](=O)[O-])cc1O 59040006 SBNAHJOHOTXTMN-AUEPDCJTSA-N 517.524 2.299 30 10 KEEE CN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2Cc2cccnc2)c2ccccc21 101068211 BDFBBSPZROYBTD-GDLZYMKVSA-N 574.615 2.012 30 10 KEEE COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC)c(OC)c2)cc1OC 102543812 IJHIWSJILARESS-MYXKAAJQSA-N 512.559 2.475 30 10 KEEE CO[C@@H]1[C@@H](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](N(C)C)[C@H]1O 575231828 SUBWVHAACKTENX-DPZJEHKWSA-N 698.895 2.054 30 10 KEEE C=C(C)[C@@H]1CC[C@@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12 1848436788 WOOPUJXMROOOPP-MVVSRKBMSA-N 897.109 2.229 30 10 KEEE COc1ccc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1O 1862557685 LUAQHECDZPUOOI-QFIPXVFZSA-N 509.540 2.409 30 10 KEEE Cc1nc(N2CCOCC2)cc(N2CCN(C(=O)[C@H]3SCC(=O)N(C(C)C)[C@@H]3c3ccc(C#N)cc3)CC2)n1 1890709932 LJUHGWIBXNGINV-SXOMAYOGSA-N 549.701 2.236 30 10 KEEE CO[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1NS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)sc1C 2282836419 JTGQHSZCIQJJCX-HUUCEWRRSA-N 502.464 2.268 30 10 KEEE Cc1cc(S(=O)(=O)N2CCO[C@@H](CNC(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282842121 SZHONSVLAJWJIM-HNNXBMFYSA-N 502.464 2.270 30 10 KEEE CC(C)(C)OC(=O)NC1(CO)CCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CC1 2282855629 HOGGRNCDKFQAAM-UHFFFAOYSA-N 502.464 2.088 30 10 KEEE CCn1cc(/C=N/Nc2nc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n[nH]2)cn1 20838037 QILATXANKRMNNZ-LPYMAVHISA-N 517.641 2.373 30 10 KEEE COc1cc2c(cc1OC)CN(C(=O)CSc1nnc(N/N=C/c3cc(OC)c(OC)c(OC)c3)n1N)CC2 104459888 CUASRXYUOISYBX-KKMKTNMSSA-N 557.633 2.158 30 10 KEEE 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\OCOCCOC)[C@@H](C)[C@H](O)[C@@]1(C)O 1085194947 RXZBMPWDPOLZGW-JAVXSVERSA-N 837.058 2.210 30 10 KEEE CC1(C)OB(c2ccc(S(=O)(=O)N[C@H]3COCCN(C(=O)OCc4ccccc4)C3)s2)OC1(C)C 2267366073 AGHUOWJKYIEXRA-GOSISDBHSA-N 522.454 2.363 30 10 KEEE CC1(C)OB(c2cccc(S(=O)(=O)NC[C@H]3CN(C(=O)OCc4ccccc4)CCO3)c2)OC1(C)C 2282865600 WMXMEEDKCITJRO-NRFANRHFSA-N 516.425 2.302 30 10 KEEE COc1cc(/C=N\Nc2nc3c(c(O)nc(=O)n3C)n2C[C@H](O)COc2ccccc2Cl)ccc1O 606630543 VAKSZWOYHDHRRB-JCLYTPLISA-N 514.926 2.089 30 10 KEEE CCN1CCN(CC#CCOC2CCN(C(=O)[C@@H]3CC(=O)N(c4cccc(Br)c4)C3)CC2)CC1 1890439128 XRJZTVRCGAOFTD-OAQYLSRUSA-N 531.495 2.451 30 10 KEEE CC1(C)OB(c2csc(S(=O)(=O)N[C@H]3COCCN(C(=O)OCc4ccccc4)C3)c2)OC1(C)C 2267713017 JXGSHNQLNCOXDU-LJQANCHMSA-N 522.454 2.363 30 10 KEEE CC(C)(C)OC(=O)N1C[C@H](O)[C@@H](CNS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2282308344 QDQSSIBDKPDBEU-JSGCOSHPSA-N 522.882 2.207 30 10 KEEE Cn1cc(B2OC(C)(C)C(C)(C)O2)c(S(=O)(=O)N[C@]2(C)CCCN(C(=O)OCc3ccccc3)C2)n1 2282491709 OROHWRUYAJMDAU-XMMPIXPASA-N 518.445 2.189 30 10 KEEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)[C@@](C)(CO)C1 2282882198 IFFWVQLOWYINLE-OAQYLSRUSA-N 502.464 2.040 30 10 KEEE COc1ccc(CNC(=O)CNC(C)=C2C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@@]3(C)C2=O)cc1 2297591167 SDXJHGRWOPPZRZ-NDEPHWFRSA-N 520.538 2.483 30 10 KEEE CCCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCCOC)c2ccccc21 101067983 DYOQKOUYBRZZKA-MHZLTWQESA-N 541.626 2.463 30 10 KEEE Cc1nn(C(C)C)c(C)c1/C=N/Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)[nH]1 104451761 JGPLZBFKDJRGNB-AFUMVMLFSA-N 574.737 2.312 30 10 KEEE CCCCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21 150456148 KJMGWLLBVHCJRD-XIFFEERXSA-N 652.770 2.309 30 10 KEEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](C(=O)O)[C@H](O)c1cccc([N+](=O)[O-])c1 1565536032 IANDTMRUEFTZQG-HPCPJUSESA-N 670.712 2.324 30 10 KEEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCNC=O)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1 1863946310 XCHNJDCYYUJILL-AREMUKBSSA-N 553.612 2.129 30 10 KEEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCc2ccc(C)cc2)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865726796 AKRYGSOVJNZVOA-NRFANRHFSA-N 502.571 2.011 30 10 KEEE C#CCOCCOCCOCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C 2080393630 VAUAWSOCVFFOPH-UWPQIUOOSA-N 628.792 2.301 30 10 KEEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CCOC[C@@H](NC(=O)OC(C)(C)C)C1 2282841327 NLLIDRIUNGSNSF-HNNXBMFYSA-N 502.464 2.270 30 10 KEEE CC(C)(C)OC(=O)N1CCCO[C@H](CNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282869418 CKCUNUWWRASTJD-OAHLLOKOSA-N 502.464 2.352 30 10 KEEE 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(=NOCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O 2296606209 RXZBMPWDPOLZGW-CKXOQDCVSA-N 837.058 2.210 30 10 KEEE CC(=O)NCc1nnc(SCC(=O)Nc2ccccc2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2330718518 UCTXCSBVBDOAQN-UHFFFAOYSA-N 511.520 2.207 30 10 KEEE COc1cc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)[nH]2)cc(OC)c1OC 104455760 NEBASPGGWLNNCE-WGOQTCKBSA-N 605.699 2.418 30 10 KEEE COc1cc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n2N)cc(OC)c1OC 104460335 TUYOHYOQRVCLQB-JVWAILMASA-N 604.715 2.369 30 10 KEEE O=C(CSc1n[nH]c(NN=Cc2cc(Br)ccc2O)n1)Nc1ccc2c(c1)C(=O)NC2=O 1084508242 ZCWRPYWXHGTMIB-UHFFFAOYSA-N 516.337 2.333 30 10 KEEE COc1cc(C(=O)NCC(=O)Nc2c(C#N)nnn2-c2ccc(OC(F)(F)F)cc2)cc(OC)c1OC 1870140401 PMQBAPCIURLHIO-UHFFFAOYSA-N 520.424 2.432 30 10 KEEE CS(=O)(=O)c1ccc2nc(N3CC(C(=O)N4CCC(COc5nccnc5C#N)CC4)C3)sc2c1 1891665773 PADLKQAFFVCFNU-UHFFFAOYSA-N 512.617 2.115 30 10 KEEE CCCCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2CCN(C)C)c2ccccc21 101068312 DHLBWRAESXJBHV-SSEXGKCCSA-N 596.706 2.148 30 10 KEEE COCCN1C(=O)C(O)=C(C(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)[C@@]12C(=O)N(C)c1ccccc12 101075531 YIERVZMMCMCNJW-MHZLTWQESA-N 539.610 2.217 30 10 KEEE CCCSc1nnc(NC(=O)CSc2nnc(NN=Cc3ccc(C(=O)OC)cc3)n2N)s1 1084621971 HNWZVJNIHJUREL-UHFFFAOYSA-N 507.627 2.309 30 10 KEEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCNC(C)=O)[C@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1F 1862648284 XFFZWXLHEJEGCK-NRFANRHFSA-N 515.450 2.228 30 10 KEEE C#CCOc1cn(CCc2ccc(S(N)(=O)=O)cc2)c(CN2CCN(c3ccc(F)cc3)CC2)cc1=O 1870561461 NSMHPNFJPGVWKX-UHFFFAOYSA-N 524.618 2.212 30 10 KEEE C=CCn1cc(OCC(=O)Nc2ccc(Br)c(C)c2)c(=O)cc1CN1CCN(CCO)CC1 1870638462 NRGKAETWYSRYKP-UHFFFAOYSA-N 519.440 2.233 30 10 KEEE CC(C)NS(=O)(=O)c1ccc(C(=O)N2CCC(OCC#CCN3CCN(C(C)C)CC3)CC2)cc1 1890685482 NDOWUIZRRUIZCZ-UHFFFAOYSA-N 504.697 2.024 30 10 KEEE CC(C)(C)OC(=O)N1CCOC[C@@H](CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282348641 NMHPHDLHXZXHLZ-HNNXBMFYSA-N 502.464 2.209 30 10 KEEE CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12)C(=O)ON1C(=O)CCC1=O 72399485 FIYZGAUPFFOJCA-GHIUXRNCSA-N 682.841 2.176 30 10 KEEE in-vitro CC(C)NC(=O)CN1CCN(C(=O)CSc2n[nH]c(NN=Cc3ccc(COc4ccc(F)cc4)o3)n2)CC1 1084397773 AFDWXFSQTQYVJN-UHFFFAOYSA-N 558.640 2.323 30 10 KEEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)/C(=C\NCc3ccc(S(N)(=O)=O)cc3)C(=O)C[C@H]1C)C2=O 1615248895 NWXCYASTNWBCML-XXHKOFOISA-N 534.974 2.170 30 10 KEEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCN(CC)CC)c(CN(C)C)cc2=O)nc1C 1870322917 DDIDTWYPQXJHHQ-UHFFFAOYSA-N 505.641 2.377 30 10 KEEE C=CCOc1cn(Cc2ccc(S(N)(=O)=O)cc2)c(CN2CCN(c3ccc(OC)cc3)CC2)cc1=O 1870384950 AAYLUMYCXODDON-UHFFFAOYSA-N 524.643 2.440 30 10 KEEE COc1ccc(Cc2nnc(SCC(N)=O)n2/N=C/c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1OC 1874238062 PFBXFOBWNDDXFP-BHGWPJFGSA-N 514.520 2.025 30 10 KEEE Cn1nc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NCCCCCNC(=O)OCc1ccccc1 2267713497 PHPZUFGHMKSCGA-UHFFFAOYSA-N 506.434 2.094 30 10 KEEE CC(C)(C)OC(=O)NC[C@@H]1C[C@H](CNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CO1 2282862051 YBPRBVDNYCMOBM-CABCVRRESA-N 502.464 2.255 30 10 KEEE COCCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(OC)c(OC)c1 2296193905 DSFWETPBEWHEPE-JOCHJYFZSA-N 518.588 2.412 30 10 KEEE O=C(CSc1n[nH]c(N/N=C/c2cccc(O)c2)n1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 20906788 UJKUVFITHGXTCA-LPYMAVHISA-N 501.594 2.472 30 10 KEEE COc1ccc(CCNC(=O)CSc2nnc(N/N=C/c3c(C)nn(C(C)C)c3C)n2N)cc1OC 20911572 RPGUOYOWZANFBF-RPPGKUMJSA-N 515.644 2.300 30 10 KEEE C=C1C[C@@]2(O)[C@@H]3CC[C@]4(C)[C@H]([C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]5([C@H](C)OC(C)=O)COC(=O)C=C[C@@H]45)[C@@]3(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(C)[C@]2(C(=O)OC)O[C@H]12 85645095 VKDXHXWBOARFPD-AXEIZHLISA-N 788.840 2.454 30 10 KEEE in-vitro CS(=O)(=O)O[C@@H]1[C@@H]2CC[C@@]3(Br)[C@@H]2[C@H]2[C@@H](CC[C@@]12Br)[C@H]3OS(C)(=O)=O 309741692 SBFNJEFDJHHPGJ-GZRWUIRVSA-N 508.250 2.023 30 10 KEEE C=CCN1C(=O)COc2ccc(C(=O)[C@@H](C)N3CCN(S(=O)(=O)c4ccc5nc(O)oc5c4)CC3)cc21 1858632416 KQXRZJRXRODLPM-MRXNPFEDSA-N 526.571 2.023 30 10 KEEE N#Cc1cccc(C(=O)NCc2ccc(S(=O)(=O)NC(=O)Nc3ccc(N4CCOCC4)nc3)cc2)c1 1858678318 OJNLQSNAPZZRDW-UHFFFAOYSA-N 520.571 2.230 30 10 KEEE C=CCOc1ccccc1[C@H]1C(C(=O)NCc2cccc(Cl)c2)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865723506 ACFBOVTYUYVRBN-IBGZPJMESA-N 508.962 2.313 30 10 KEEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCN(C)C)c(CN(CC)CC)cc2=O)nc1C 1870322884 BUVOHESEMNYDQP-UHFFFAOYSA-N 505.641 2.377 30 10 KEEE CC(C)(C)OC(=O)N1CC([S@](C)(=O)=NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2267375135 CMTYYXDLFGGZMA-HKBQPEDESA-N 506.477 2.453 30 10 KEEE Cc1cc(S(=O)(=O)N[C@@H]2COCCN(C(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282834442 UNODXLKBPFTTBL-HNNXBMFYSA-N 502.464 2.270 30 10 KEEE COC[C@@H]1OC(=O)C(=CN(C)CCCN(C)C)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@@]4(C)[C@@H]3CC[C@H]4O)[C@@]21C 2333240194 YDFKITVDFUHUQY-MCXFFWNASA-N 546.661 2.136 30 10 KEEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)[C@@H](C)C1 215685486 LUKYAIZJVYKESO-HKUYNNGSSA-N 503.453 2.362 30 10 KEEE C=C1[C@@H]2O[C@@H]2[C@@H](O)[C@@H](C)C(=O)O[C@@H](CCCC)[C@H]2CC[C@H](C[C@@H]3CC[C@H](O)[C@](O)(O3)[C@@H](O)CC=C(C)[C@@H](C)C(=O)C[C@H]1O)O2 936069614 NCSDSPZVIVCVMZ-FRZHLNDOSA-N 624.768 2.242 30 10 KEEE in-vitro C[C@@]12CC/C(=N/OCC(=O)N[C@H](Cc3ccccc3)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 1565536082 KLVFPBQMCBMXDO-WOGHWQORSA-N 582.694 2.397 30 10 KEEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(O)c([N+](=O)[O-])c2)cc1OC 1862579939 VXXFADSLUVMLAH-QFIPXVFZSA-N 513.503 2.228 30 10 KEEE 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\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O 2069407000 RXZBMPWDPOLZGW-RQXYFXAJSA-N 837.058 2.210 30 10 KEEE Cc1nn(C)c(C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)c1B1OC(C)(C)C(C)(C)O1 2255828893 YPGDASAAKDPOGE-UHFFFAOYSA-N 537.467 2.176 30 10 KEEE CC(C)(C)OC(=O)N1CCO[C@@](C)(CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282347773 CEDZTBHWWMNDOL-NRFANRHFSA-N 502.464 2.352 30 10 KEEE CC(C)(C)OC(=O)NC[C@H]1C[C@H](NS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CCO1 2282496303 YPKBSERNTXTECO-HUUCEWRRSA-N 502.464 2.398 30 10 KEEE COc1ccc(CCN(CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]2O)cc1OC 575346809 PMBMAYXZKGXGNE-XUBYOHQASA-N 616.708 2.355 30 10 KEEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(NCc3noc([C@@H]4CCC(=O)N4)n3)C[C@@H]1C)C2=O 1565538938 KAHHMZOYJTZOQM-MFCFXOSFSA-N 502.911 2.288 30 10 KEEE C#CCOc1cn(CCCN2CCOCC2)c(CNc2ccc(C(=O)NCCN(CC)CC)cc2)cc1=O 1871007264 SUIKKYYZQHZKRH-UHFFFAOYSA-N 523.678 2.266 30 10 KEEE COC(=O)CSc1nnc(CNC(C)=O)n1N=Cc1cc(Br)cc(Br)c1O 2330772880 IECCBFJEFVFTED-UHFFFAOYSA-N 521.191 2.292 30 10 KEEE COc1ccc([C@H]2c3c(nc(NCc4ccc5c(c4)OCCO5)[nH]c3=O)NC(=O)[C@H]2C#N)c(OC)c1OC 72472389 WHBBAPNOVXNALE-HNAYVOBHSA-N 519.514 2.403 30 10 KEEE O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@H](CO)O2)cc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 109457319 JJXLHDOGDUREHR-ACZMJKKPSA-N 546.236 2.373 30 10 KEEE CC(=O)Oc1ccc(C[C@H](NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)C(=O)Nc2cccc(C#N)c2)cc1 1866592130 SILKBBYNBJLIJQ-NDEPHWFRSA-N 589.674 2.399 30 10 KEEE COc1cc(/C=N/n2c(SCC(N)=O)nnc2[C@H]2CC(=O)N(C(C)(C)C)C2)cc(Br)c1O 1874274389 RQMFUAAZOOXRMN-WQQCXNOLSA-N 525.429 2.329 30 10 KEEE CN1CCN(CC#CCOC2CCN(C(=O)[C@H](Cc3ccccc3)NS(=O)(=O)c3cccc(Cl)c3)CC2)CC1 1891550915 LCXCJBMVHSJBBY-NDEPHWFRSA-N 573.159 2.488 30 10 KEEE CC(C)(C)OC(=O)NCc1nc(=NS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)s[nH]1 2267374011 LJXIWEAAOVWLTC-UHFFFAOYSA-N 502.449 2.146 30 10 KEEE Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N1CCC[C@H](CNC(=O)OCc2ccccc2)C1 2282418690 PTCQAKPIVSHYFL-LJQANCHMSA-N 518.445 2.046 30 10 KEEE C#CCn1c(=NC(=O)c2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc2)sc2cc(S(N)(=O)=O)ccc21 254692768 XHNMIXMQKBJVSC-INIZCTEOSA-N 532.669 2.288 30 10 KEEE COc1ccc(CCN(CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)cc1OC 575346807 PMBMAYXZKGXGNE-NPOOUISBSA-N 616.708 2.355 30 10 KEEE O=C(CSc1n[nH]c(NN=Cc2c[nH]c3ccccc23)n1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 1084520530 MVOOJMMZABLSCG-UHFFFAOYSA-N 540.631 2.484 30 10 KEEE COc1cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCCNC=O)cc(Br)c1O 1862570574 NFMJOPSDIFPUFC-GOSISDBHSA-N 504.337 2.460 30 10 KEEE C=CCOC(=O)c1sc(NC(=O)COc2nonc2CC(=O)NCCc2ccc(OC)cc2)nc1C 1872649367 WBHLTQKKRHLMFN-UHFFFAOYSA-N 515.548 2.105 30 10 KEEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCN(c3cncc(N4CCCC4=O)n3)CC2)[C@@H]1c1ccc(C#N)cc1 1891425847 QGSYVFMYAVNJPF-IZZNHLLZSA-N 533.658 2.217 30 10 KEEE CC(C)(C)OC(=O)NCC1(O)CCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CC1 2282336468 DQQUSDQFCXRHQJ-UHFFFAOYSA-N 502.464 2.088 30 10 KEEE C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2CCCOC)c2ccccc21 101068344 ZHOXCWMOAADWRD-LJAQVGFWSA-N 581.647 2.009 30 10 KEEE CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(NN=Cc3ccc(C(=O)OC)cc3)n2N)cc1 1084304130 MTMLZQAHDSYRDB-HNNXBMFYSA-N 560.662 2.032 30 10 KEEE Cc1c(Cl)ccc2c1NC(=O)[C@@]21N[C@@H](CC(N)=O)[C@@H]2C(=O)N(c3sc4c(c3C#N)CCCC4)C(=O)[C@@H]21 1565531734 SRSIIWWJRGRROL-LVRNZMHGSA-N 524.002 2.261 30 10 KEEE C=CCN(CC=C)C(=O)NS(=O)(=O)c1ccc(CCNC(=O)CCN2C(=O)c3ccccc3C2=O)cc1 1858984555 XBGXHNAGZXMLTI-UHFFFAOYSA-N 524.599 2.104 30 10 KEEE Nc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(O)c([N+](=O)[O-])c2)c1 1862563982 PNHQPCPCMSZTNX-NRFANRHFSA-N 524.511 2.309 30 10 KEEE Cn1nc(C(=O)N=S2(=O)CCN(C(=O)OC(C)(C)C)CC2)c(B2OC(C)(C)C(C)(C)O2)c1Cl 2282042573 DBSMUAHTRMPFKN-UHFFFAOYSA-N 502.830 2.232 30 10 KEEE CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H](CC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 2297639208 CESZBWDCEVHSEC-LEKOMOEISA-N 517.623 2.087 30 10 KEEE CN1CCN(C(=O)CSc2nnc(N/N=C/c3cc(Br)c(O)c(Br)c3)[nH]2)CC1 253569388 MGQBVSHZVRSJGN-UFWORHAWSA-N 533.250 2.347 30 10 KEEE Nc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)c1 1862568816 YWQCYJDXBIUREE-HSZRJFAPSA-N 524.530 2.249 30 10 KEEE C=CCN(CC=C)c1nc(=NCCc2ccc(S(N)(=O)=O)cc2)[nH]c(=Nc2ccc3cc[nH]c3c2)[nH]1 1871589999 TUFDEROLFZGNIE-UHFFFAOYSA-N 504.620 2.421 30 10 KEEE CC(C)(C)OC(=O)NC1(CNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CCOCC1 2282852304 NLXXFEDQZOZRBH-UHFFFAOYSA-N 502.464 2.400 30 10 KEEE CN([C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1F)S(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2369652088 ISANFHGWSNVBGC-ZFWWWQNUSA-N 505.443 2.161 30 10 KEEE CCCCN1C(=O)[C@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2CCOC)c2ccccc21 101075748 MMMBMKUCLGIHAZ-GDLZYMKVSA-N 583.663 2.233 30 10 KEEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCCN(C)C)c(CSCCO)cc2=O)nc1C 1870226237 CDXWYNBOHDWGHA-UHFFFAOYSA-N 524.665 2.151 30 10 KEEE CCN1CCN(CC#CCOC2CCN(C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)CC2)CC1 1890900674 JLJFWBCHEREDSO-UHFFFAOYSA-N 516.708 2.123 30 10 KEEE CCO[C@@H]1C[C@H](NC(=O)OC(C)(C)C)[C@@H]1NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282863578 TYBWYEPYYLBJOX-VBQJREDUSA-N 502.464 2.396 30 10 KEEE CCn1c(N2CCN(CCO)CC2)c(/C=C2\SC(=S)N(C3CCCC3)C2=O)c(C)c(C#N)c1=O 33468072 LMFIQYVQZCKBJZ-ZHZULCJRSA-N 501.678 2.306 30 10 KEEE CN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21 101068386 MFSWJUSYXLCUDE-GDJIYFAZSA-N 551.621 2.359 30 10 KEEE Cn1cnc(S(=O)(=O)N2CCCN(Cc3ccccc3C#N)CCNC(=O)C[C@@H]2c2ccccc2)c1 257191051 PHXFZIWOGVWYST-XMMPIXPASA-N 506.632 2.436 30 10 KEEE 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]1O 575124035 ACTOXUHEUCPTEW-TWBHSVJBSA-N 843.065 2.325 30 10 KEEE COc1ccc(C=NN=C2NC(=O)[C@H](CC(=O)Nc3ccc([N+](=O)[O-])cc3)S2)c(C(=O)O)c1OC 1772727641 XTYAVDQJOAXQDL-HNNXBMFYSA-N 501.477 2.261 30 10 KEEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1OC 1863849535 LBSHFPYSRRUASB-XMMPIXPASA-N 555.540 2.294 30 10 KEEE Cc1ccc([C@H](C#N)NC(=O)[C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1 1867683337 PGSHPFZGWFKAIS-IERDGZPVSA-N 504.996 2.169 30 10 KEEE CCN1CCN(CC#CCOC2CCN(C(=O)[C@@H]3CCCC(=O)N3Cc3ccc(OC)cc3)CC2)CC1 1890432648 IDYKBQVJTPJRDC-MHZLTWQESA-N 510.679 2.225 30 10 KEEE C=C[C@](C)(CC/C=C(\C)CC/C=C(\C)C[C@@H](O)/C=C(\C)C(=O)OC)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 2069607553 CGWGXNJANUSLRA-XPQDOOIGSA-N 512.640 2.071 30 10 KEEE 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](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 2080257384 JZVYPSLDMXOITF-AEZCUBPISA-N 771.942 2.197 30 10 KEEE biogenic CC(C)(C)OC(=O)N1CCO[C@@H](CCNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282854064 MZIKBTLOLHWVAU-HNNXBMFYSA-N 502.464 2.352 30 10 KEEE COC(=O)[C@]12Oc3ccc(-c4ccc5c(c4O)C(=O)C4=C(O)C[C@H](C)[C@@H](O)[C@@]4(C(=O)OC)O5)c(O)c3C(=O)C1=C(O)C[C@H](C)[C@H]2O 575432034 DRYDKQOPVBDZMQ-BBNPFDFUSA-N 638.578 2.164 30 10 KEEE C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCCOCCOCCCC(=O)ON1C(=O)CCC1=O 616581186 RECMXKKHQKNSPA-MHZLTWQESA-N 605.644 2.454 30 10 KEEE CN1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3nnc(NN=Cc4cccc5ccccc45)n3N)cc2)CC1 1084438732 XZFGYVUMTFEACO-UHFFFAOYSA-N 579.712 2.258 30 10 KEEE C=CCn1cc(/C=N/Nc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n[nH]2)cn1 59832364 VIGBYCGDUDQDJX-WSDLNYQXSA-N 515.625 2.149 30 10 KEEE CC(C)NC(=O)CN1CCN(C(=O)CSc2n[nH]c(NN=Cc3cc(Br)cc(Br)c3O)n2)CC1 1084240504 XZUZRSGJWVKGGW-UHFFFAOYSA-N 618.356 2.242 30 10 KEEE C=CCN(CC=C)c1nc(NC(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)n([C@@H]2CCS(=O)(=O)C2)n1 1870002346 KYEGAHOWUUXONU-HXUWFJFHSA-N 514.652 2.482 30 10 KEEE C=CCN(CC=C)Cc1cc(=O)c(OCc2cc([N+](=O)[O-])cc3c2OCOC3)cn1CCOCCO 1870590175 PWDNFRYDDZLSOM-UHFFFAOYSA-N 501.536 2.385 30 10 KEEE C=CCn1c(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc2c(NCCN3CCOCC3)ncnc21 1875227795 MCQOTBFUNJXIAS-UHFFFAOYSA-N 533.633 2.048 30 10 KEEE Cc1nc(S(=O)(=O)N2CCC(NC(=O)OCc3ccccc3)CC2)c(B2OC(C)(C)C(C)(C)O2)n1C 2282874475 AVKSPTULYCTLCM-UHFFFAOYSA-N 518.445 2.107 30 10 KEEE Cc1cc(O)c2c(c1)C(=O)[C@@]13C(=C(O)[C@H]4[C@@H](O)[C@H]1[C@H]1[C@H](O)[C@@H]3C(O)=C3C(=O)c5c(O)cc(C)cc5C(=O)[C@]341)C2=O 101725616 OYNIPTDPTUSUAY-OLJBUHNSSA-N 542.496 2.011 30 10 KEEE CC(C)(C)OC(=O)N[C@H](CCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21)C(=O)ON1C(=O)CCC1=O 150347897 FIYZGAUPFFOJCA-YHZQYDDPSA-N 682.841 2.176 30 10 KEEE COc1ccc(N2C[C@H](c3nnc(SCC(N)=O)n3/N=C/c3ccc(OC)c(OC)c3)CC2=O)cc1 1874198884 AIDYPUFUIPNJAY-QAYGKXGKSA-N 510.576 2.284 30 10 KEEE COc1cc(/C=N/Nc2nc(SCC(=O)NC3CC(C)(C)NC(C)(C)C3)n[nH]2)cc([N+](=O)[O-])c1O 20836309 CQVUIMADYZWEFF-LSHDLFTRSA-N 506.589 2.391 30 10 KEEE COc1ccc(/C(C)=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)[nH]2)cc1OC 104438747 WTHWNYKIPOPECN-JVWAILMASA-N 575.673 2.410 30 10 KEEE COc1cccc(C=NNc2nnc(SCC(=O)Nc3ccc(I)cc3)n2N)c1O 1084235225 QPLQCQQEJXULSL-UHFFFAOYSA-N 539.359 2.488 30 10 KEEE 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/OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O 1887615427 RXZBMPWDPOLZGW-DNKCBGANSA-N 837.058 2.210 30 10 KEEE N#CCNC(=O)[C@H](Cc1cc(I)c(O)c(I)c1)NC(=O)c1ccc(N2CCOCC2)cc1 3942758 JEGLRVNGSSJRCJ-IBGZPJMESA-N 660.250 2.419 30 10 KEEE COc1ccc(NC(=O)CSc2nnc(NN=Cc3cc(OC)c(O)c([N+](=O)[O-])c3)n2N)c(C)c1 1084425715 CSMCRYFKBBOTIW-UHFFFAOYSA-N 502.513 2.108 30 10 KEEE 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)COCCOC)[C@H]2O)[C@](C)(O)C[C@H](C)/C(=N/O)[C@H](C)[C@@H](O)[C@@]1(C)O 1775953941 IMMLOPKYAWSSNJ-MIWQUKFXSA-O 838.066 2.182 30 10 KEEE in-vitro C=CCn1cc(OCCCN2C(=O)c3ccccc3C2=O)c(=O)cc1CN1CCN(c2ncccn2)CC1 1870376046 WLXSVWXWMDHPEC-UHFFFAOYSA-N 514.586 2.212 30 10 KEEE C=CCOc1cn(CCCN2CCOCC2)c(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1=O 1870385486 ZQDJLXSZEQYWJO-UHFFFAOYSA-N 510.635 2.182 30 10 KEEE Cc1cc(S(=O)(=O)N[C@H]2COCCN(C(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282834443 UNODXLKBPFTTBL-OAHLLOKOSA-N 502.464 2.270 30 10 KEEE CC(C)N1C[C@H](c2nnc(SCC(=O)NCc3ccco3)n2N=Cc2ccc(O)c([N+](=O)[O-])c2)CC1=O 2329017969 CHQGYDDRSZCQTP-MRXNPFEDSA-N 527.563 2.500 30 10 KEEE CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)/C(C)=C/[C@]1(C)O 77291187 GVPDZXPAAWSLFA-GLBOTDGWSA-N 571.752 2.464 30 10 KEEE in-vitro CCCN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21 101075698 LIYUSTCGKXXQIL-JRPXNJEYSA-N 595.674 2.376 30 10 KEEE C=CCn1c(S[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)nnc1-c1ccc(C)cc1 504632163 IRSUOKQJASGJOR-ABMICEGHSA-N 560.629 2.188 30 10 KEEE biogenic COc1cc2cc(c1Cl)N([C@@H]1O[C@H](CO)[C@H](OC(=N)O)[C@H](O)[C@H]1O)C(=O)C[C@H](OC(=O)C(C)C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)C=CC=C(C)C2 941195724 PULZTTSKUYCAPJ-JYRJNGFHSA-N 826.293 2.011 30 10 KEEE N#C[C@H](c1cccs1)N1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC(C(N)=O)CC2)CC1 1868795623 MKSSECXVCITCCN-XZOQPEGZSA-N 507.660 2.476 30 10 KEEE COCCCN1C(=O)c2ccc(C(=O)Nc3c(C#N)nnn3-c3cc(OC)c(OC)c(OC)c3)cc2C1=O 1870141631 BTSKQXUYGPKDAZ-UHFFFAOYSA-N 520.502 2.050 30 10 KEEE Cc1nc(SCc2cc(=O)c(OCC(=O)NC[C@@H]3CCCO3)cn2C[C@@H](C)O)c(C#N)c(C)c1C 1870300896 AHFWKYSEKCUUIE-QRWLVFNGSA-N 500.621 2.387 30 10 KEEE Cc1nc(S(=O)(=O)N(C)[C@@H]2CCN(C(=O)OCc3ccccc3)C2)c(B2OC(C)(C)C(C)(C)O2)n1C 2282845555 VJIXHJUCDLIUES-LJQANCHMSA-N 518.445 2.059 30 10 KEEE Cc1c(C(=O)C(C#N)=NNc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c(=O)n(-c2ccccc2)n1C 1088659680 JARHHXGJBZIGTG-UHFFFAOYSA-N 516.543 2.250 30 10 KEEE CC(=O)Oc1ccc(C[C@H](NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)C(=O)N2CCN(C)CC2)cc1 1868796534 UYLZIDUNFICMTR-DQEYMECFSA-N 537.686 2.452 30 10 KEEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCCN(c3ccc4nncn4n3)CC2)[C@H]1c1ccc(C#N)cc1 1890889437 IUNMHKLIZLTASK-RPWUZVMVSA-N 504.620 2.128 30 10 KEEE CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1O[C@](C#N)(c2ccc3c(N)ncnn23)[C@@H](O)[C@@H]1O)Oc1ccccc1 1903860458 RWWYLEGWBNMMLJ-LFCOEYNGSA-N 602.585 2.312 30 10 KEEE C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C(=O)OC)[C@H](OC(=O)[C@H](C)CC)[C@H](OC(=O)[C@](C)(O)[C@@H](C)OC(C)=O)[C@@H]12 1933301224 HHSMOWSETHYQGC-JGCPERTASA-N 550.601 2.496 30 10 KEEE Cc1ccc(-n2c(=O)/c(=C\c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)s/c2=C(\C#N)C(=O)N2CCCC2)cc1 97981777 BNEGXNFABULRSG-YWQGPNTMSA-N 545.621 2.078 30 10 KEEE COc1ccc([C@H]2/C(=C(/O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC 107645812 RQSBNYNEDKNSRX-ULWNEYHBSA-N 573.668 2.098 30 10 KEEE C=C(C)[C@@H]1CC[C@@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@H]4[C@]5(C)CC[C@@H](O[C@@H]6OC[C@@H](O[C@H]7O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)[C@@H](O)[C@H]6O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@@H]6O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12 253590416 WOOPUJXMROOOPP-IRIZRKIMSA-N 897.109 2.229 30 10 KEEE Cc1nnc(CN2CCCN(C(=O)CSc3n[nH]c(NN=Cc4c(C)nn(-c5ccccc5)c4N4CCOCC4)n3)CC2)o1 1084507549 CUHHRYNBBODCDJ-UHFFFAOYSA-N 620.744 2.099 30 10 KEEE C=CCn1cc(OCC(=O)N=c2nc3nc(C)cc(C)n3[nH]2)c(=O)cc1CNc1cccc([N+](=O)[O-])c1C 1870853080 QNEXXUAAAMZQIJ-UHFFFAOYSA-N 518.534 2.357 30 10 KEEE CC(C)([C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)S(=O)(=O)CC(=O)NCCC#N 1882495792 VMGVYJQCEFGOBB-QFIPXVFZSA-N 513.572 2.202 30 10 KEEE CC(C)(C)OC(=O)NCCCN(CCO)S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282508467 WSRIHDKSHYFTFW-UHFFFAOYSA-N 504.480 2.086 30 10 KEEE COc1cccc(/C(C)=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)[nH]2)c1 104443231 KKUSVBDGMLRNQI-WPWMEQJKSA-N 558.690 2.316 30 10 KEEE COc1cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc(OC)c1O 1863926327 GJTDRERCWVTEPV-QFIPXVFZSA-N 539.566 2.418 30 10 KEEE CC(C)OC(=O)c1ccc(Cn2nnc(C#N)c2NC(=O)c2ccc(N3C[C@H](C(=O)O)CC3=O)cc2)cc1 1870109166 LMCYLEDUYUFQLG-LJQANCHMSA-N 516.514 2.453 30 10 KEEE C=CCn1c(C(=O)N2CCN(CCO)CC2)cc2c(N3CCN(c4cccc(Cl)c4)CC3)ncnc21 1873560616 GKPWZVJDRYBJRO-UHFFFAOYSA-N 510.042 2.347 30 10 KEEE COc1cc(/C=N/n2c(CNC(C)=O)nnc2SCC(=O)N[C@H](C)c2ccccc2)cc(OC)c1O 1874436123 NGTHUSRTJYPZNQ-ZXGJNYTGSA-N 512.592 2.489 30 10 KEEE Cc1cc(N(C)C)nc(N2CCN(C(=O)[C@H]3SCC(=O)N(C(C)C)[C@@H]3c3ccc(C#N)cc3)CC2)n1 1890532867 ZTMWOUQDDWVDKD-RPWUZVMVSA-N 507.664 2.465 30 10 KEEE CO[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1NS(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282864500 GXWADOAETXEWKS-JKSUJKDBSA-N 502.464 2.350 30 10 KEEE COc1ccc(OCCCc2nnc(SCC(N)=O)n2N=Cc2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 2326252040 NRGCCUCJFYLHNF-UHFFFAOYSA-N 528.547 2.437 30 10 KEEE COc1ccccc1N1CCN(S(=O)(=O)c2c(C)sc3ncn(CC(=O)N4CCC(C#N)CC4)c(=O)c23)CC1 33356778 ISQFIZRTQRPRSW-UHFFFAOYSA-N 570.697 2.048 30 10 KEEE O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21)NCCCCCC(=O)Oc1ccc(CC(=O)ON2C(=O)CCC2=O)cc1 72399437 XOQZGRUKPCANAL-PBDKAQRYSA-N 588.683 2.144 30 10 KEEE in-vitro COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3cc(OC)c(OC)c(OC)c3)n2N)cc(OC)c1OC 104459818 IFMYDZYMCGGDBH-OPEKNORGSA-N 547.594 2.220 30 10 KEEE COc1ccc(OC[C@H](O)Cn2c(N/N=C/c3ccc(Br)cc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 107110959 RYJNCBPFLYQBNN-FVWOBLMASA-N 543.378 2.080 30 10 KEEE CCOc1ccc(C=c2sc3n(c2=O)C(N)=C(C(=O)OC)[C@H](c2ccc(OCC)cc2)C=3C#N)cc1 252675070 SVXGVTHXOZYKKR-JOCHJYFZSA-N 503.580 2.308 30 10 KEEE COc1ccc(/C=N/[C@H]2[C@H](OC(C)=O)O[C@H](COS(=O)(=O)c3ccc(C)cc3)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 642772841 QVKXKFYRGRLVIN-LRNXQJCJSA-N 577.608 2.348 30 10 KEEE COc1ccc2cc1OCc1cn(nn1)CCCN(C(=O)c1cccc(C#N)c1)CCCCNC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H](CC(C)C)NC2=O 1616117414 CBZAUFXGSBBDOC-XXFUAGPLSA-N 702.813 2.190 30 10 KEEE C=CCN(CC=C)c1nc(=NCCOc2ccc(OC)cc2)[nH]c(=Nc2ccc3c(c2)C(=O)N(C)C3=O)[nH]1 1871631324 RPZOOLRRLAYSFI-UHFFFAOYSA-N 515.574 2.363 30 10 KEEE Cc1cc(N2CCN(C(=O)[C@@H]3SCC(=O)N(C(C)C)[C@@H]3c3ccc(C#N)cc3)CC2)nc(N2CCOCC2)n1 1890710231 GUZWPAVPFQYFIQ-CLJLJLNGSA-N 549.701 2.236 30 10 KEEE 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](O)CC(=O)O[C@H](C)CC=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 2070815011 JZVYPSLDMXOITF-DCHRUUQSSA-N 771.942 2.197 30 10 KEEE Cc1cc(S(=O)(=O)N[C@@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2O)sc1B1OC(C)(C)C(C)(C)O1 2282834025 ODUHSZAMLUZITH-HUUCEWRRSA-N 502.464 2.004 30 10 KEEE CN(C)S(=O)(=O)c1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1 2296125883 SISGNEIXWVTLFV-QFIPXVFZSA-N 534.034 2.344 30 10 KEEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC[C@@H]1CN(C(=O)OC(C)(C)C)CCO1 2282314281 XCXNYDGEANNCBK-OAHLLOKOSA-N 502.464 2.270 30 10 KEEE COCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1cccc(Cl)c1 2297744766 MVGLPGQDOPMHGH-OAQYLSRUSA-N 520.991 2.429 30 10 KEEE C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OCC(N)=O)cc2)c(C)c1 100874627 PJFWXQVOVOSQNR-AREMUKBSSA-N 535.597 2.334 30 10 KEEE C[C@]12C=CC(=O)C=C1CC[C@H]1[C@H]2[C@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCCCCC(=O)O 504557913 WLDUSSQBJHWPJZ-DCDLAAPPSA-N 559.656 2.260 30 10 KEEE CC(=O)OC[C@@H]1O[C@H](SC2=C(Cl)C(=O)c3ccccc3C2=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 504643157 SUCRWNGJHHXAJQ-ZVDSAJDTSA-N 554.957 2.332 30 10 KEEE biogenic Cc1ccc([C@H](C#N)NC(=O)[C@H](CO)NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(F)cc2)C3=O)cc1 1867730225 RSELBHYGRBFGSF-GOTSBHOMSA-N 500.486 2.407 30 10 KEEE CC(C)(C)OC(=O)N1CC[C@](O)(CCNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282418872 LFWMBMJBWSBWKN-OAQYLSRUSA-N 502.464 2.088 30 10 KEEE Cc1c(C=C2SC(=S)N(CC(=O)O)C2=O)c(N2CCN(Cc3ccccc3)CC2)n(C)c(=O)c1C#N 2314457359 GIWJKZBJTMDOAO-UHFFFAOYSA-N 523.640 2.173 30 10 KEEE CC(=O)O[C@@H]1C[C@]2(O)C(COC(=O)[C@H](OC(=O)CC(C)C)C(C)C)=CO[C@H](OC(=O)CC(C)C)[C@@H]2[C@]12CO2 2069382577 QPMVBTMUWDUUTJ-FTHHMCCBSA-N 540.606 2.425 30 10 KEEE CC1(C)OB(c2scnc2CS(=O)(=O)N[C@@H]2CC[C@@H]2NC(=O)OCc2ccccc2)OC1(C)C 2255795930 ZKOKRHNWPHIHDH-DLBZAZTESA-N 507.443 2.319 30 10 KEEE CC(C)(C)OC(=O)N1CC[C@@](CO)(NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2282310602 WOOBGRIPDIKRQV-HXUWFJFHSA-N 522.882 2.351 30 10 KEEE CC(C)(C)OC(=O)N1CC([S@](C)(=O)=NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1 2282333603 QQUKTMLNKRXVDR-YTTGMZPUSA-N 500.448 2.392 30 10 KEEE CC(C)(C)OC(=O)N1CCC[C@](O)(CNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282349996 GVMOGPXMEGYVDE-NRFANRHFSA-N 502.464 2.088 30 10 KEEE CCOC(=O)C1CCN(c2c(C=C3SC(=S)N(CC(=O)O)C3=O)c(C)c(C#N)c(=O)n2CC)CC1 2314462648 UJBKTMVBNVGWRW-UHFFFAOYSA-N 518.617 2.114 30 10 KEEE CCOc1cc(C=NNc2nc3c(c(O)nc(=O)n3C)n2C[C@H](O)COc2cccc(C)c2)ccc1O 2327753877 ODIKIXPOTCQVLE-KRWDZBQOSA-N 508.535 2.134 30 10 KEEE O=C(CSc1n[nH]c(N/N=C/c2ccccc2)n1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 20831742 GSBGCGRJKQHHBG-HYARGMPZSA-N 501.594 2.002 30 10 KEEE Cc1ccc(S(=O)(=O)OC[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2O)cc1 198687896 ORNJEIYICYPRDK-ZGJYDULXSA-N 528.601 2.020 30 10 KEEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCC(=O)NCc3nc(C)no3)C[C@@H]1C)C2=O 1615243191 CYKAGNWWRPACFZ-RULNZOCKSA-N 504.927 2.151 30 10 KEEE COc1ccc(N2CCN(c3nc(NC(=O)c4cccc(C#N)c4)n([C@H]4CCS(=O)(=O)C4)n3)CC2)cc1 1869970337 JDWJMUYHLATRPS-NRFANRHFSA-N 521.603 2.097 30 10 KEEE CCOC(=O)c1ccc(N2C[C@@H](C(=O)Nc3c(C#N)nnn3-c3ccc(OC)c(OC)c3)CC2=O)cc1 1870151071 LDNNQSNZZGHCSU-INIZCTEOSA-N 504.503 2.324 30 10 KEEE C[C@H]1CN(S(=O)(=O)c2c(B3OC(C)(C)C(C)(C)O3)cnn2C)C[C@H](C)N1C(=O)OCc1ccccc1 2282849629 DYMWCRQZSOBXOX-ROUUACIJSA-N 518.445 2.139 30 10 KEEE COc1cc([C@@H]2c3c(nc(NCc4ccc5c(c4)OCCO5)[nH]c3=O)NC(=O)[C@@H]2C#N)cc(OC)c1OC 72472442 HGCFXDICCKQDCK-QRWLVFNGSA-N 519.514 2.403 30 10 KEEE O=C(CSc1n[nH]c(NN=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1)NCc1ccc2c(c1)OCO2 1083902053 ZREXGOZTDQTCOW-UHFFFAOYSA-N 500.453 2.204 30 10 KEEE C#CCOc1cn(Cc2ccc(S(N)(=O)=O)cc2)c(CN2CCN(c3ccc(F)cc3)CC2)cc1=O 1870560496 YREJHRFVSYGXES-UHFFFAOYSA-N 510.591 2.017 30 10 KEEE COc1ccc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)[nH]2)cc1O 104438582 RTTNNZCWMNEXHM-BUVRLJJBSA-N 561.646 2.107 30 10 KEEE C=CCN(CC=C)c1nc(NC(=O)C(C)(C)NC(=O)OCc2ccccc2)n([C@H]2CCS(=O)(=O)C2)n1 1870004899 PCMQQJICHASXCF-IBGZPJMESA-N 516.624 2.460 30 10 KEEE CC(C)(C)OC(=O)N1CC[C@H](NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)[C@@H](O)C1 2282306509 ODTODYVYHOXZRB-KBPBESRZSA-N 522.882 2.349 30 10 KEEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)[C@@H]2COC[C@H]21 2282850930 VEUVEDDOMIWPFM-HZPDHXFCSA-N 500.448 2.056 30 10 KEEE COc1ccc(OC[C@@H](O)Cn2c(N/N=C(C)\C=C\c3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 6014639 ILTDGNZRCHTIIA-MFUYCZQESA-N 504.547 2.373 30 10 KEEE C/C=C/C=C/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(OC(=O)C[C@@H](O)C[C@H](C)O)C(=O)C2=CN1CC(=O)O 108227158 JFTUBAXWPXSZEH-TZGAUIGISA-N 505.951 2.311 30 10 KEEE CO/N=C(/C(=O)N[C@@H]1C(=O)N2[C@H](C(=O)OCOC(=O)C(C)(C)C)C(/C=C\c3scnc3C)=CS[C@H]12)c1csc(N)n1 1848434645 YVQSNEJXCGJZHO-JXLWAYBOSA-N 620.735 2.297 30 10 KEEE N#Cc1cccc(C(=O)NCc2ccc(S(=O)(=O)NC(=O)N3CCN(c4ccccn4)CC3)cc2)c1 1858662172 XGOZAWAMGXJVMU-UHFFFAOYSA-N 504.572 2.104 30 10 KEEE COc1cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCN(C)C)ccc1OCCN1CCOCC1 1862575641 BHDPDOWEXZIAJW-VWLOTQADSA-N 524.618 2.128 30 10 KEEE C=CCN(CC=C)C(=O)[C@@](C)(CC)NC(=O)c1ccc(N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1 1868812122 NNJVQXRWCVCUSH-ZEQKJWHPSA-N 502.681 2.095 30 10 KEEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N=c1nc(CNC(=O)OC(C)(C)C)[nH]s1 2282828006 HGLVUDKIEHZUEO-UHFFFAOYSA-N 516.476 2.455 30 10 KEEE CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(C=NCCO)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@@H](C)[C@@H]1O 2297475791 DCUGDHFMGSIDFG-BUEFCIDYSA-N 591.742 2.298 30 10 KEEE COc1ccc(/C(C)=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@@H](O)COc2cccc(C)c2)cc1 107225133 HUZQTIBGDJKZRJ-WKTMJKCCSA-N 506.563 2.027 30 10 KEEE COc1ccc(NC(=O)CSc2nnc(N/N=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2N)c(C)c1 253563395 FKFGXEBOZYLEPC-ZVBGSRNCSA-N 501.485 2.302 30 10 KEEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(O)c([N+](=O)[O-])c1)c1ccc2c(c1)OCO2 1862632917 AWVDTLVAWNECAS-QFIPXVFZSA-N 511.487 2.330 30 10 KEEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCC(C(N)=O)CC2)=C(N)Oc2c1c(C(F)(F)F)nn2C 1865227013 ZFSJCKIVKGUTIX-MRXNPFEDSA-N 505.497 2.422 30 10 KEEE Cc1nc(S(=O)(=O)N[C@@]2(C)CCN(C(=O)OCc3ccccc3)C2)c(B2OC(C)(C)C(C)(C)O2)n1C 2282507050 BFNMKRJXJLLJSJ-DEOSSOPVSA-N 518.445 2.107 30 10 KEEE CC(C)(C)OC(=O)NCC[C@@H]1CN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CCO1 2282883998 IQNFKBWFWPGTIO-OAHLLOKOSA-N 502.464 2.352 30 10 KEEE CCn1c(N2CCN(CCO)CC2)c(/C=C2\SC(=S)N(CCC(C)C)C2=O)c(C)c(C#N)c1=O 33468070 CIVLJFOYZDMCCD-ZHZULCJRSA-N 503.694 2.410 30 10 KEEE 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(N)=O)C(=O)O)C(C)C)CC[C@@]4(C)[C@H]3CC[C@]21C 1565536531 ABINSSSHOUBAOH-RLJUEYNBSA-N 598.741 2.272 30 10 KEEE Cc1ccc([C@@H](C#N)NC(=O)CNC(=O)c2ccc3c(c2)C(=O)N([C@H](Cc2ccccc2)C(=O)O)C3=O)cc1 1867615433 XMVZWGAPLKQIAX-DNQXCXABSA-N 524.533 2.398 30 10 KEEE COc1ccc(/C=N/Nc2cnn([C@@H]3CCS(=O)(=O)C3)c(=O)c2Br)c(Br)c1O 1873527389 WXOGMXOFAKSOJN-GFKCFBEASA-N 536.202 2.288 30 10 KEEE COc1cc(/C=N/Nc2nnc(SCCC(=O)Nc3ccccc3[N+](=O)[O-])n2N)cc(OC)c1OC 20920084 DRAZLOMGIGWPDA-FSJBWODESA-N 516.540 2.493 30 10 KEEE CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C/c3scnc3C)CS[C@@H]12)c1csc(N)n1 100029019 AFZFFLVORLEPPO-HVNFZHBCSA-N 620.735 2.298 30 10 KEEE in-vitro O=C(CSc1n[nH]c(NN=Cc2ccccc2O)n1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 1084559430 SXVXDMXWJUWHQG-UHFFFAOYSA-N 501.594 2.472 30 10 KEEE CN(C)CCCn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CN1CCC(O)CC1 1870324319 FYIFTPJOXTZGHI-UHFFFAOYSA-N 513.664 2.196 30 10 KEEE CN1CCN(CC#CCOC2CCN(S(=O)(=O)c3cc(F)c(Br)cc3F)CC2)CC1 1891619695 GLEXDGHPXGFVGD-UHFFFAOYSA-N 506.413 2.148 30 10 KEEE COC(=O)[C@]12Oc3cc(C)c(-c4c(C)cc5c(c4O)C(=O)C4=C(O)CC[C@H](O)[C@]4(C(=O)OC)O5)c(O)c3C(=O)C1=C(O)CC[C@H]2O 155843570 NCPFIXCVFFDLAF-XGLGJHGDSA-N 638.578 2.289 30 10 KEEE COc1ccc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N3CCN(CCO)CC3)C2=O)cc1OC 526694468 AUGQIIRVZFQLOR-UHFFFAOYSA-N 523.615 2.074 30 10 KEEE CC[C@H]1C[C@@H]2C[C@H]3[C@H](C(=O)C[C@@H]4C=CC(O)=C5C(=O)N[C@@H](C5=O)[C@H](O)CCNC(=O)C=CC[C@H]43)[C@@H]2[C@H]1C 1534936953 GXFBXYRIFPTSTH-PFJRRUSWSA-N 510.631 2.389 30 10 KEEE Cc1c(Cl)ccc2c1NC(=O)[C@]21N[C@H](CC(N)=O)[C@@H]2C(=O)N(c3sc4c(c3C#N)CCCC4)C(=O)[C@@H]21 1565531736 SRSIIWWJRGRROL-RKNLBNBISA-N 524.002 2.261 30 10 KEEE COc1cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCNC(C)=O)cc(Br)c1O 1862570196 DSAUFGJTGAFHBW-GOSISDBHSA-N 504.337 2.460 30 10 KEEE CSCC[C@H](NC(=O)c1ccc(N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1cccc(C#N)c1 1866910048 VTQUIPSFVYGNEV-RPBOFIJWSA-N 555.726 2.358 30 10 KEEE CN1CCN(CC#CCOC2CCN(C(=O)C3CCN(S(=O)(=O)c4ccc(Cl)s4)CC3)CC2)CC1 1890796968 FHZAYGGXKODKSC-UHFFFAOYSA-N 543.155 2.061 30 10 KEEE C#CCn1ncc(NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)c(Br)c1=O 1999033974 KGMGAMHSWAPQLK-UHFFFAOYSA-N 500.394 2.469 30 10 KEEE CC1=C[C@@H]2O[C@H]3C[C@H](OC(=O)/C=C\C=C\C(=O)OCCC4=CC(=O)OC4)[C@](C)([C@]34CO4)[C@@]2(CO)CC1 2080410530 XOXGHVBPGVBUAR-KALCSAPUSA-N 500.544 2.092 30 10 KEEE N#Cc1ccc(S(=O)(=O)Nc2c(I)ncnc2I)s1 2121032314 ZNWRXGWPNPEUJA-UHFFFAOYSA-N 518.099 2.420 30 10 KEEE CC(C)(C)OC(=O)NC[C@@H](CO)NS(=O)(=O)c1c(Cl)cc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2282413644 HUUBWFQNWGJVSV-ZDUSSCGKSA-N 525.260 2.457 30 10 KEEE CC(C)(C)OC(=O)N[C@H]1COC[C@H]1NS(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1 2282503597 CEJLLYLOVWQKGG-JKSUJKDBSA-N 502.826 2.210 30 10 KEEE NC(N)=NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccc(OCCOc3ccccc3)c2)cc1 14041007 WEQMPFLLWNMZPC-UHFFFAOYSA-N 513.601 2.233 30 10 KEEE COCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1ccccc1F 111281588 ZFHIRBNKKDDTIF-RKKARLDVSA-N 518.563 2.305 30 10 KEEE C=C1[C@H](O)CC(=O)[C@H](C)C(C)=CC[C@H](O)[C@@]2(O)O[C@@H](CC[C@@H]2O)C[C@H]2CC[C@@H](O2)[C@H](CCCC)OC(=O)[C@H](C)[C@H](O)[C@H]2O[C@H]12 936069615 NCSDSPZVIVCVMZ-RQSYUUQUSA-N 624.768 2.242 30 10 KEEE in-vitro CC#CCn1c(N2CCC[C@@H](NCCc3nc(Cn4c(=O)c5c(nc(N6CCC[C@H](N)C6)n5CC#CC)n(C)c4=O)nc4ccccc34)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C 1848440839 RYJQYUJRKHESAR-SZAHLOSFSA-N 957.117 2.173 30 10 KEEE CCC[C@@H](NC(=O)c1ccc(N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1cccc(C#N)c1 1866908308 GYROESQPKWWEQC-JWQCQUIFSA-N 523.659 2.405 30 10 KEEE Cc1ccc([C@H](C#N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccc3c(c2)C(=O)N([C@@H](C)C(=O)O)C3=O)cc1 1867487340 DWNMGWSQYWBOAU-HDBFHEOPSA-N 554.559 2.492 30 10 KEEE CC(C)(C)OC(=O)N1CCN([S@@](C)(=O)=NC(=O)c2sncc2B2OC(C)(C)C(C)(C)O2)CC1 2282627711 JOCYXRGTUORRQV-XIFFEERXSA-N 500.452 2.148 30 10 KEEE Cc1cccc(OC[C@H](O)Cn2c(N/N=C/c3ccc(Br)cc3)nc3c2c(=O)[nH]c(=O)n3C)c1 106843747 AHULERIKQHGAKK-LHSRNITLSA-N 527.379 2.380 30 10 KEEE CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1O[C@H](O)[C@H](NC(C)=O)[C@H](O[C@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](CCC(=O)O)C(N)=O)[C@H]1O 644163944 DWCYDOMADJBCEO-CNDRYEONSA-N 758.951 2.487 30 10 KEEE COc1ccc(C(=O)CSc2nnc(NN=Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2N)cc1OC 1084615357 UAWRTPXCZRWZGH-UHFFFAOYSA-N 502.469 2.247 30 10 KEEE COc1cc(OC)c(OC)cc1/C=N/n1c(Cc2ccc(OC)c(OC)c2)nnc1SCC(N)=O 1874237590 AGHBHQAKSISZME-BRJLIKDPSA-N 501.565 2.372 30 10 KEEE Cc1cc(N2CCN(C(=O)[C@@H]3SCC(=O)N(C(C)C)[C@H]3c3ccc(C#N)cc3)CC2)nc(N2CCOCC2)n1 1890710233 GUZWPAVPFQYFIQ-IZZNHLLZSA-N 549.701 2.236 30 10 KEEE N#Cc1cccc(S(=O)(=O)Nc2c(I)ncnc2I)c1 2177526622 UFZHGMGQGUBNQM-UHFFFAOYSA-N 512.070 2.358 30 10 KEEE COCC1(CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CN(C(=O)OC(C)(C)C)C1 2282410760 YDIUSWXJXPCFDG-UHFFFAOYSA-N 502.464 2.209 30 10 KEEE CN1CCOc2ccc(C(=O)C3=C(O)C(=O)N(c4ccc(S(N)(=O)=O)cc4)[C@@H]3c3ccncc3)cc21 170359031 JCMREVUCQZHJRT-JOCHJYFZSA-N 506.540 2.341 30 10 KEEE C=C1[C@@H]2O[C@H]2[C@@H](O)[C@@H](C)C(=O)O[C@@H](CCCC)[C@H]2CC[C@H](C[C@@H]3CC[C@H](O)[C@](O)(O3)[C@@H](O)CC=C(C)[C@@H](C)C(=O)C[C@H]1O)O2 936069613 NCSDSPZVIVCVMZ-CZGMDFGTSA-N 624.768 2.242 30 10 KEEE in-vitro N#C[C@@H](c1cccs1)N1CCC(C(=O)N[C@@H](CO)C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)CC1 1866866496 ILHLGSXQYSBQBH-PMACEKPBSA-N 574.710 2.398 30 10 KEEE C=CCn1cc(OCC(=O)Nc2cc(OC)ccc2OC)c(=O)cc1CN1CCN(C(=O)OCC)CC1 1870736646 LGZPOROGTGEFNH-UHFFFAOYSA-N 514.579 2.343 30 10 KEEE C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C)C(=O)N[C@H](CCSC)C(=O)O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C 2297639592 ROTCNZAVWSFMFU-KNHCCWBFSA-N 603.782 2.484 30 10 KEEE Cc1cccc(OC[C@@H](O)Cn2c(NN=Cc3ccc(Br)cc3)nc3c2c(=O)n(C)c(=O)n3C)c1 2318581810 ZAVSPWXFTPISKU-SFHVURJKSA-N 541.406 2.391 30 10 KEEE CCCNC(=O)CSc1nnc(CNC(C)=O)n1N=Cc1cc(Br)c(O)c(OCC)c1 2330743752 KDOPOEXDLWUDJO-UHFFFAOYSA-N 513.418 2.282 30 10 KEEE COC(=O)[C@@H]1O[C@@H](Oc2ccc([C@H](C#N)C3(O)CCCCC3)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 575416012 NYWMHDNYLGDOGH-FNWOOUFYSA-N 547.557 2.061 30 10 KEEE CN(C)[C@H](CNC(=O)Cc1nonc1OCC(=O)Nc1sc2c(c1C#N)CCC2)c1ccc(O)cc1 1872649552 DKBPPAWKLVCGPB-LJQANCHMSA-N 510.576 2.176 30 10 KEEE COc1cc(/C=N/n2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(Cc3ccccc3)C2)cc(OC)c1OC 1874210566 XASZUVAKKXSSKF-WAOIHUCGSA-N 524.603 2.280 30 10 KEEE COC(=O)[C@H]1O[C@@H](Oc2ccc([C@@H](C#N)C3(O)CCCCC3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 77300495 NYWMHDNYLGDOGH-SWHDHMNDSA-N 547.557 2.061 30 10 KEEE in-vitro Cc1ccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)[nH]2)cc1 104454311 OMDQPZPFZCZMER-BUVRLJJBSA-N 528.664 2.226 30 10 KEEE CC1=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC1=O)C4=O 936069901 VCKBLTRSSYIXLX-JUXIWRASSA-N 639.698 2.405 30 10 KEEE in-vitro CC1=C2C(=O)[C@@H]3[C@H](CC=C4C[C@H](O[C@@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@H]2CC[C@@]12O[C@@H]1C[C@@H](C)CN[C@@H]1[C@@H]2C 1565536025 HYDDDNUKNMMWBD-AVXRKNAYSA-N 587.754 2.005 30 10 KEEE N#Cc1ccccc1NC(=O)NS(=O)(=O)c1ccc(CCNC(=O)CNC(=O)c2ccccc2)cc1 1858995973 RAOREACECHMBJZ-UHFFFAOYSA-N 505.556 2.157 30 10 KEEE Cn1c([C@@H](C#N)C(=O)CN2CCN(c3nnc(Cc4ccc(F)cc4)c(O)n3)CC2)nc2ccccc21 1859428349 WJAFYCIYHXDZDE-IBGZPJMESA-N 500.538 2.192 30 10 KEEE CC[C@@H](NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)Nc1ccc(S(=O)(=O)NC(C)=O)cc1 1866866210 FUYIZTQGEOJNOG-RTWAWAEBSA-N 531.660 2.383 30 10 KEEE NS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)N=C2NS(=O)(=O)c3ccccc32)cc1 1869928940 ISUROXTWHPFCSX-NRFANRHFSA-N 523.596 2.104 30 10 KEEE CCN1CCN(CC#CCOC2CCN(C(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(C)cc4)C3)CC2)CC1 1890926118 ONSBXHWDKPCKTR-VWLOTQADSA-N 530.735 2.044 30 10 KEEE C#CCOCCOCCOCCOCCOCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C 2080389374 GNFQUUAQFALSSX-YLJHYDRVSA-N 716.898 2.334 30 10 KEEE COc1ccc(-n2c(=O)/c(=C\c3cn(-c4ccccc4)nc3-c3cccnc3)s/c2=C(\C#N)C(N)=O)cc1 105753334 PHFHRPYBHORYPQ-JFZVFBLUSA-N 520.574 2.144 30 10 KEEE CCOc1ccc(NC(=O)CSc2nnc(NN=Cc3cc(OC)c(O)c([N+](=O)[O-])c3)n2N)cc1 1083933227 QWIASHYVGHUTQG-UHFFFAOYSA-N 502.513 2.190 30 10 KEEE COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)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 1565536213 PUAPOUIPTCFMNT-UKOMRZJDSA-N 657.717 2.099 30 10 KEEE C=CCN1C(=O)COc2ccc(C(=O)CN3CCN(S(=O)(=O)c4cc(C)c(C)cc4OC)CC3)cc21 1858634174 HXAAEAZCGLPHBI-UHFFFAOYSA-N 513.616 2.413 30 10 KEEE COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1O 1862634280 MFDZEGNEMUNKNL-JOCHJYFZSA-N 512.515 2.049 30 10 KEEE COc1cc(-c2cc(C(=O)N3CCC(OCC#CCN4CCN(C)CC4)CC3)no2)cc(OC)c1OC 1890705267 RFHADWRGCVVHNN-UHFFFAOYSA-N 512.607 2.239 30 10 KEEE CN(C)S(=O)(=O)N1CCC(CNC(=O)C2CCN(c3oc(-c4cccs4)nc3C#N)CC2)CC1 1892278157 TXNYDAYTYWJSLK-UHFFFAOYSA-N 506.654 2.126 30 10 KEEE CN(C)S(=O)(=O)c1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1 102552344 HFWICRKQNUQMMJ-FEYWKWKCSA-N 531.606 2.220 30 10 KEEE COCCN1C(=O)C(=O)/C(=C(\O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1cc(OC)c(OC)c(OC)c1 102556886 FUSSCEUZVFNMDZ-SADKCHQCSA-N 534.587 2.031 30 10 KEEE COc1cccc(/C(C)=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)[nH]2)c1 104443177 MASHEZXHSCLDIE-WGOQTCKBSA-N 545.647 2.401 30 10 KEEE CC(C)n1cc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n2N)cn1 104460875 SMDJWIQBYWUZLN-ZMOGYAJESA-N 546.683 2.121 30 10 KEEE CC1(C)OB(c2csc(S(=O)(=O)NC[C@H]3CN(C(=O)OCc4ccccc4)CCO3)c2)OC1(C)C 2267712732 HCZWOZIDPZKRQB-IBGZPJMESA-N 522.454 2.363 30 10 KEEE CC(C)(C)OC(=O)N1CCSC[C@@H](NS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C1 2282415331 GOEPIAMTFCBVEW-AWEZNQCLSA-N 519.520 2.214 30 10 KEEE Cn1cc(B2OC(C)(C)C(C)(C)O2)c(S(=O)(=O)N2CCC(CNC(=O)OCc3ccccc3)CC2)n1 2282415480 IJEAQXXKPGDXHD-UHFFFAOYSA-N 518.445 2.046 30 10 KEEE CC(C)(C)OC(=O)N1CC[C@](CF)(NS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C1 2282845721 YECFDPUHBNMAHZ-HXUWFJFHSA-N 505.443 2.211 30 10 KEEE C[C@@H]1CN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)nn2C)C[C@@H](C)N1C(=O)OCc1ccccc1 2282848148 JYDWICGKSKVRCV-QZTJIDSGSA-N 518.445 2.139 30 10 KEEE COC(=O)CN(CC(=O)OC)CC1=CC(=C(c2cc(C)c(O)c(CN(CC(=O)OC)CC(=O)OC)c2)c2ccccc2S(=O)(=O)O)C=C(C)C1=O 2296938926 QCZUZGPGSVSWND-UHFFFAOYSA-N 728.773 2.001 30 10 KEEE Cc1ccc([C@H]2C(=C(O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 2297747413 XTTRAPCVQYWWHN-DEOSSOPVSA-N 527.643 2.389 30 10 KEEE C=CCN(CC=C)C(=O)[C@H](Cc1ccc(OC(C)=O)cc1)NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1 1868597371 RMAOAKZPVCMRRZ-MHZLTWQESA-N 568.696 2.090 30 10 KEEE N#Cc1cccc(C(=O)Nc2nc(N3CCN(c4ccc(F)cc4)CC3)nn2[C@H]2CCS(=O)(=O)C2)c1 1869967064 QRHNNAUULYQZLS-NRFANRHFSA-N 509.567 2.227 30 10 KEEE C=CCOC(=O)c1sc(NC(=O)COc2nonc2C(=O)N(CC)CCc2ccncc2)nc1C 1872678905 QIALLTFTNIMNQS-UHFFFAOYSA-N 500.537 2.295 30 10 KEEE CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)C=CC=C[C@]5([C@H](C)O)OCCC(=CC(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1)[C@H]5O 2085670467 MUACSCLQRGEGOE-ZDGNJMRHSA-N 528.598 2.068 30 10 KEEE CN(C[C@H]1COCCN1C(=O)OC(C)(C)C)S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282510450 YPDSPGUQKGNIQF-HNNXBMFYSA-N 502.464 2.304 30 10 KEEE C[C@H](NS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1)C1(O)CN(C(=O)OC(C)(C)C)C1 2282833843 LHWGUCPXPBWAFP-LBPRGKRZSA-N 522.882 2.349 30 10 KEEE CCOc1cc([C@@H]2C(=C(O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCCOC)ccc1O 2297746959 RCGJDAPAUIZFSM-JOCHJYFZSA-N 518.588 2.499 30 10 KEEE COC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2327876120 UNSAZPPTXFBCAE-CQSZACIVSA-N 518.552 2.219 30 10 KEEE CO[C@@H](CNC(=O)OC(C)(C)C)CNS(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1 2365423440 FTCZYOTYBHAOSL-AWEZNQCLSA-N 504.842 2.457 30 10 KEEE Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@]3(COS(=O)(=O)c4ccc(C)cc4)OC(C)(C)O[C@H]3[C@@H]2O)cc1 105853207 RWMGKKKBAWACGX-OQLXKQOESA-N 528.601 2.022 30 10 KEEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCC(=O)NCCc3nc(C(C)C)no3)C(=O)[C@]12C 1075947656 FWQOFYXNBFEBBX-MSPUWCJJSA-N 538.557 2.024 30 10 KEEE COc1ccc(C=NNc2nc(SCCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n[nH]2)cc1OC 1084018263 LWTRUFYVZIULJJ-UHFFFAOYSA-N 505.582 2.036 30 10 KEEE Cc1nn(CCO)c(C)c1C=NNc1nc(SCC(=O)Nc2nnc(SCC(C)C)s2)n[nH]1 1084288700 HLFRNYKLYZQWEW-UHFFFAOYSA-N 510.675 2.387 30 10 KEEE C=CCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccccc1OCc1ccc(Cl)cc1 1865722208 MKJCLZBPVLNAON-IBGZPJMESA-N 508.962 2.313 30 10 KEEE CCCCCCCCCC(=O)O[C@@H]1[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2OC(=O)CC(C)C)O[C@H](CO)[C@H](OC(=O)C(C)C)[C@H]1OC(=O)C(C)C 2040075271 LOTLMZWGLBOKFL-CSJJQVECSA-N 720.850 2.307 30 10 KEEE CC(C)C1=CC(=O)[C@@](C)([C@@H]2[C@H](O)C[C@@]3(C)[C@@H]4CC=C5[C@H](CC[C@@H](O[C@@H]6OC[C@@H](O)[C@@H](O)[C@@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@H](O)[C@@H]6O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O1 2080137124 WPXIIGGPWPYUSJ-RXAPROIASA-N 762.934 2.315 30 10 KEEE CC(C)(S)[C@@H](NC(=O)c1cc(I)cc(I)c1O)C(=O)O 2143453093 RCRJHWDCNMOLNT-VIFPVBQESA-N 521.114 2.493 30 10 KEEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC[C@@]1(O)CCN(C(=O)OC(C)(C)C)C1 2282830911 BRVCJNSDQVSBCC-NRFANRHFSA-N 502.464 2.006 30 10 KEEE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NS(=O)(=O)CC2(C#N)CCOCC2)C1 2287599358 OLCFQGPNHAXNME-UHFFFAOYSA-N 502.634 2.083 30 10 KEEE C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](CC(=O)O)C(=O)O 504641099 HXFUJZUMEQLQDU-CLYRBNHPSA-N 561.628 2.186 30 10 KEEE CC[C@](C)(NC(=O)c1ccc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1ccccc1C#N 1866910020 VQJKONJCYNOONR-HOFKKMOUSA-N 523.659 2.405 30 10 KEEE CCOC(=O)CN(C)C(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1 1868784141 VTOQGJURDXOCCP-FGZHOGPDSA-N 512.632 2.479 30 10 KEEE Cc1nnc2ccc(N3CCCN(C(=O)[C@@H]4SCC(=O)N(C(C)C)[C@@H]4c4ccc(C#N)cc4)CC3)nn12 1890906622 MTUOEUNUTZYGGE-JWQCQUIFSA-N 518.647 2.437 30 10 KEEE Cc1c(Cl)ccc2c1NC(=O)[C@@]21N[C@H](CC(N)=O)[C@@H]2C(=O)N(c3sc4c(c3C#N)CCCC4)C(=O)[C@H]21 504477491 SRSIIWWJRGRROL-YYGYPWMISA-N 524.002 2.261 30 10 KEEE COc1ccc(CCN(CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O)cc1OC 575346808 PMBMAYXZKGXGNE-QAELEWMSSA-N 616.708 2.355 30 10 KEEE CC[C@@H]1OC(=O)C[C@H](OC(C)=O)[C@@H](C)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@H](C)O3)[C@H](N(C)C)[C@@H]2O)[C@H](CC=O)C[C@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@@H](OC)[C@H]1OC 1548337529 SXJMWODQOMKONK-MRBGKNMESA-N 958.149 2.404 30 10 KEEE CSCC[C@@H](NC(=O)c1ccc(N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1cccc(C#N)c1 1866910045 VTQUIPSFVYGNEV-JWQCQUIFSA-N 555.726 2.358 30 10 KEEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)N(C)CCCC)cn1Cc1ccc(S(N)(=O)=O)cc1 1870514031 YMEHTTLFIANHAM-UHFFFAOYSA-N 516.664 2.355 30 10 KEEE CCc1nnc(SCC(=O)NCc2ccco2)n1/N=C/c1ccc(OCCN2CCOCC2)c(OC)c1 1874525997 CKHLPXHULUEQSU-JVWAILMASA-N 528.635 2.444 30 10 KEEE CCOc1ccc(C=NNc2nc3c(c(O)nc(=O)n3C)n2C[C@H](O)COc2ccc(OC)cc2)cc1 2327751612 SVURJDGTWAGJQE-KRWDZBQOSA-N 508.535 2.129 30 10 KEEE CCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)N=C(N)N)cc1 14653384 VGAKVDQKORYJPU-UHFFFAOYSA-N 514.427 2.327 30 10 KEEE COc1ccc(O)c(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)[nH]2)c1 104435789 MTNYKUMUZXEFLW-YDZHTSKRSA-N 531.620 2.480 30 10 KEEE O=C(CSc1n[nH]c(NN=Cc2cccc(O)c2)n1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 1084317192 UJKUVFITHGXTCA-UHFFFAOYSA-N 501.594 2.472 30 10 KEEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCNC=O)[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1OC 1862578047 HJWBFMZWBNXUGW-JOCHJYFZSA-N 527.486 2.098 30 10 KEEE COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H](C)O)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1OC 1863854734 BHIUQMFLPUGANH-DWXRJYCRSA-N 556.612 2.383 30 10 KEEE C=CCn1c(C(=O)NCCN2C(=O)CSC2=O)cc2c(N3CCN(Cc4ccccc4)CC3)ncnc21 1873596277 PWKWBRHCDSQOGI-UHFFFAOYSA-N 519.631 2.365 30 10 KEEE CCc1cccc(OC[C@@H](O)Cn2c(NN=Cc3cc(Br)c(O)c(OC)c3)nc3c2c(=O)n(C)c(=O)n3C)c1 2328618129 MUQIWBMMBQQKRG-KRWDZBQOSA-N 601.458 2.359 30 10 KEEE C/C(=N\Nc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n[nH]1)c1ccccc1 20835179 WJNXPXLYGFNXIK-PCLIKHOPSA-N 515.621 2.393 30 10 KEEE COc1ccc([C@H]2c3c(nc(NCc4ccc5c(c4)OCCO5)[nH]c3=O)NC(=O)[C@@H]2C#N)c(OC)c1OC 72472387 WHBBAPNOVXNALE-DNVCBOLYSA-N 519.514 2.403 30 10 KEEE COc1ccc(/C=c2\sc3n(c2=O)C(N)=C(C(=O)c2ccccc2)[C@H](c2ccc(OC)cc2)C=3C(N)=O)cc1 101461693 KUNRWDQXJRHPSZ-AEUZFIIDSA-N 539.613 2.199 30 10 KEEE COc1cc([C@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCN2CCOCC2)ccc1OCCN1CCOCC1 1863938249 UDWIJPJTUWGAOY-MHZLTWQESA-N 567.639 2.022 30 10 KEEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)NCCc2ccc(OC)cc2)cn1CCN1CCOCC1 1870642942 FZJJNTJSNCLHHD-UHFFFAOYSA-N 524.662 2.101 30 10 KEEE Cc1cc(B2OC(C)(C)C(C)(C)O2)c(CNS(=O)(=O)CCCN2C(=O)c3ccccc3C2=O)s1 2221903589 YUGMWNDIUXWYEX-UHFFFAOYSA-N 504.439 2.461 30 10 KEEE CC(C)(C)OC(=O)NC[C@H]1C[C@@H](F)CN1S(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2282498664 HLEVSHROCIGMHK-ZIAGYGMSSA-N 505.443 2.209 30 10 KEEE CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(N/N=C/c3cnn(CCOC)c3)n2)c(C#N)c1C 59886894 HMTJRYPBOAFSCZ-GZIVZEMBSA-N 517.597 2.243 30 10 KEEE COCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(OC)c(OC)c1 102575688 DSFWETPBEWHEPE-RKKARLDVSA-N 518.588 2.412 30 10 KEEE CCOC(=O)N1CCN(c2c(/C=C3/SC(=S)N(C[C@H]4CCCO4)C3=O)c(C)c(C#N)c(=O)n2C)CC1 103657257 IBFFNDIIZAPXDY-PUMYGXPMSA-N 531.660 2.224 30 10 KEEE Cc1nn(CCO)c(C)c1/C=N/Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)[nH]1 253569360 MFPSMKKAVMKBJA-AFUMVMLFSA-N 575.721 2.208 30 10 KEEE Cc1cc(C)c(C#N)c(SC2=C(N3CCN(C)CC3)C(=O)N(c3ccc(N4CCN(C)CC4)cc3)C2=O)n1 526695565 SCDKJAVHMQJRMO-UHFFFAOYSA-N 531.686 2.446 30 10 KEEE COc1ccc2cc1OCc1cn(nn1)CCCN(C(=O)c1cccc(C#N)c1)CCCCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC2=O 1616117415 CBZAUFXGSBBDOC-YEOMKBMOSA-N 702.813 2.190 30 10 KEEE CCCC[C@H](NC(=O)c1ccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1)C(=O)Nc1cccc(C#N)c1 1866645955 AYZQYBJIYMTVIR-VXKWHMMOSA-N 517.629 2.446 30 10 KEEE N#C[C@H](c1cccs1)N1CCC(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC(C(N)=O)CC2)CC1 1868783997 VILAVRMHEXPEFD-XZOQPEGZSA-N 523.659 2.182 30 10 KEEE C=CCN1C(=O)C(C)(C)COc2cc(NC(=O)CNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc21 1892225938 MVXZDORDXMXADO-UHFFFAOYSA-N 556.641 2.014 30 10 KEEE CC(C)(C)OC(=O)N1CCOC[C@@H](CNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282883369 ZQEVLPKIVLJIKL-HNNXBMFYSA-N 502.464 2.209 30 10 KEEE CCc1nnc(CN(CC)C(=O)CSc2n[nH]c(N/N=C/c3cc(OC)c(OC)c(OC)c3)n2)o1 20909890 SCRZBLXYMAUACX-LSHDLFTRSA-N 504.573 2.363 30 10 KEEE CN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21 101068383 MFSWJUSYXLCUDE-VKGTZQKMSA-N 551.621 2.359 30 10 KEEE Cc1ccc(S(=O)(=O)OC[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@@H]2O)cc1 198687841 ORNJEIYICYPRDK-POHUPDAJSA-N 528.601 2.020 30 10 KEEE NCCOCCOCCOCCOCCC(=O)OCCCNC(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21 1857791775 LUQYPCXYQQOMEO-UHFFFAOYSA-N 609.720 2.178 30 10 KEEE CC(C)N1C[C@@H](c2nnc(SCC(=O)Nc3nccs3)n2/N=C/c2ccc(O)c(O)c2)CC1=O 1874338293 PCXBSGSUQJXWFE-BEZFBIGFSA-N 501.594 2.483 30 10 KEEE CCN1CCN(CC#CCOC2CCN(C(=O)c3cnc(N(C)C)c(Br)c3C)CC2)CC1 1890292636 RYOQQJOJDZGDLC-UHFFFAOYSA-N 506.489 2.481 30 10 KEEE COc1cccc(S(=O)(=O)NCc2ccc(C(=O)N3CCC(OCC#CCN4CCN(C)CC4)CC3)cc2)c1 1891521051 RZGCZRXDYDCTBG-UHFFFAOYSA-N 554.713 2.046 30 10 KEEE CC(C)(C)OC(=O)N1CC2(COCCN2S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282870643 VREWONQTBDVTER-UHFFFAOYSA-N 500.448 2.058 30 10 KEEE CCc1nnc(CN2CCN(C(=O)CSc3n[nH]c(N/N=C/c4c(C)nn(C(C)C)c4C)n3)CC2)o1 20905186 JAYAJOOAGVQBLS-FOKLQQMPSA-N 515.648 2.027 30 10 KEEE 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/OC)[C@H](C)[C@@H](O)[C@]1(C)O 85540084 HPZGUSZNXKOMCQ-IXGVTZHESA-N 762.979 2.219 30 10 KEEE in-man COCCn1cc(/C=N/Nc2nnc(SCC(=O)Nc3nc4ccc([N+](=O)[O-])cc4s3)[nH]2)cn1 253575773 VACGIWHCDQUYSO-FBCYGCLPSA-N 502.542 2.342 30 10 KEEE O=C(N[C@@H](CCS)C(=O)O)c1cc(I)cc(I)c1O 302310275 ORXZYSYMNVPYOA-QMMMGPOBSA-N 507.087 2.104 30 10 KEEE CC(=O)O[C@@]1(C(=O)COC(=O)CCC(=O)N[C@H](CO)C(=O)O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@]21C 1565537220 BKCAFXZIJWHGQX-COIBKXIQSA-N 575.655 2.274 30 10 KEEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)[C@H]3CCCCN3S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)CC1 1891691030 KKRCVNHYAXBWAA-HHHXNRCGSA-N 575.732 2.175 30 10 KEEE CC(C)(C)OC(=O)NC[C@@]1(O)CCCN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282862375 BSGCAKNNOWOQTJ-NRFANRHFSA-N 502.464 2.088 30 10 KEEE C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=NOCC(=O)NCc5ccncc5)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)CO 2297640022 FRVGSEGYMCIAHB-YYEKVZMQSA-N 525.646 2.297 30 10 KEEE CCOc1ccc([C@H]2C(=C(O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCOC)cc1OC 2297743126 CEXBFZKBZNFBKY-QFIPXVFZSA-N 518.588 2.412 30 10 KEEE CC1(C)OB(c2csc3c2CN(S(=O)(=O)CCN2C(=O)c4ccccc4C2=O)CC3)OC1(C)C 2314875418 QBSXWAYPORTCTJ-UHFFFAOYSA-N 502.423 2.031 30 10 KEEE COc1cc(C=Nn2cnnc2SCC(=O)NC2CCCCC2)ccc1OCCN1CCOCC1 2321295673 NTAUYMPRDZZUNM-UHFFFAOYSA-N 502.641 2.421 30 10 KEEE COC(=O)c1ccc(C=Nn2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)cc1 2325880801 AVWPARRQDDTBLN-QGZVFWFLSA-N 508.560 2.053 30 10 KEEE CC(C)NC(=O)CN1CCN(C(=O)CSc2n[nH]c(NN=Cc3cc(Cl)cc(Cl)c3O)n2)CC1 1084347538 YPKRFXLKLSMFFS-UHFFFAOYSA-N 529.454 2.024 30 10 KEEE CC(C)(C)OC(=O)N1CC(O)(CN(Cc2ccccc2)C(=O)c2c[nH]nc2B2OC(C)(C)C(C)(C)O2)C1 2247814130 OEMCOLRICLKUKK-UHFFFAOYSA-N 512.416 2.333 30 10 KEEE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)c1cc(B2OC(C)(C)C(C)(C)O2)n[nH]1 2247826958 CBELMEVFYIQMJX-UHFFFAOYSA-N 523.440 2.201 30 10 KEEE CO[C@H](CNC(=O)OC(C)(C)C)CNS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2365478525 XIDNCNICSDYEEP-OAHLLOKOSA-N 504.842 2.457 30 10 KEEE C=CCN(C(=O)NCCCCCCNC(=O)N(CC=C)[C@]1(C)CCS(=O)(=O)C1)[C@]1(C)CCS(=O)(=O)C1 100839052 KKKPNFGFNBVVTO-DNQXCXABSA-N 546.756 2.096 30 10 KEEE COC(=O)c1[nH]c(C)c(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cc(OC)ccc2OC)c1C 102483487 BSNCVOJKEWBKBG-KXNAUXDSSA-N 527.574 2.189 30 10 KEEE COC(=O)c1ccc(C=NNc2nnc(SCC(=O)Nc3nnc(SC(C)C)s3)n2N)cc1 1084109911 IJTXRPIMPDPJFK-UHFFFAOYSA-N 507.627 2.307 30 10 KEEE CCN1CCN(CC#CCOC2CCN(C(=O)[C@H](C)n3nc(-c4ccc(C)cc4)ccc3=O)CC2)CC1 1890530091 HGNTVRGZAMFKNV-DEOSSOPVSA-N 505.663 2.428 30 10 KEEE CC(C)(C)OC(=O)NC[C@H]1COC[C@H]1NS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282508473 WUIMNHZJRXKJDE-JKSUJKDBSA-N 502.464 2.006 30 10 KEEE COc1ccc(OC)c([C@H]2/C(=C(/O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCN2CCOCC2)c1 102514003 FSWDNKVDNPEJTD-JRURIKFDSA-N 506.559 2.414 30 10 KEEE C/C(=N\Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)[nH]1)c1ccc([N+](=O)[O-])cc1 104446460 ZQSBJTPLZVOWEE-WGOQTCKBSA-N 573.661 2.216 30 10 KEEE C/C(=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1)c1ccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1 105647407 NWOCEOXDICKZHO-BXJQXIIOSA-N 534.621 2.061 30 10 KEEE COCCSc1nnc(NC(=O)CSc2n[nH]c(NN=Cc3cc(OC)c(O)c([N+](=O)[O-])c3)n2)s1 1084209986 OQCKWVCDPNGZIG-UHFFFAOYSA-N 541.597 2.194 30 10 KEEE 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)NCCc1cnc[nH]1 1565537166 HMUZKWHPGFTJTQ-CASAJJRMSA-N 555.672 2.195 30 10 KEEE CC1(C)OB(c2cnc(NS(=O)(=O)C[C@](C)(F)CN3C(=O)c4ccccc4C3=O)s2)OC1(C)C 2046025485 JOIWITIKQCRXLR-OAQYLSRUSA-N 509.390 2.208 30 10 KEEE COC(=O)[C@]1(O)C2=C(C(=O)[C@H](C)C[C@H](C)C/C(C)=C/[C@H](C)CC[C@H]3O[C@H]2[C@H](C)[C@H](O)[C@@H]3C)[C@@H](O)C(=O)[C@]1(C)O 2060542165 LLGFOLGDQFBWGQ-WWKAEMCDSA-N 550.689 2.280 30 10 KEEE O=C(CCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21)NCCCCCC(=O)ON1C(=O)CCC1=O 72399447 UIHQNXWSOQGALQ-ULPIOCOXSA-N 680.869 2.349 30 10 KEEE in-vitro CCCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2CCCOC)c2ccccc21 101068272 LTCKXVLIALQBHV-LJAQVGFWSA-N 583.663 2.233 30 10 KEEE CO[C@@H]1[C@@H](O[C@H]2O[C@H](C)[C@H](O[C@@H]3C[C@](C)(O)[C@H](OC(=O)CC(C)C)[C@@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H](CC=O)C[C@H](C)C(=O)/C=C/[C@@H]2O[C@@H]2C[C@@H](C)OC(=O)C[C@H]1OC(C)=O 575338467 FQVHOULQCKDUCY-RDVSETJSSA-N 841.989 2.433 30 10 KEEE N#Cc1ccccc1NC(=O)[C@H](CO)NC(=O)c1cc(-c2ccc(Cl)cc2)n([C@@H]2CCS(=O)(=O)C2)n1 1866636499 UIHGVLUMRDGQPV-NQIIRXRSSA-N 527.990 2.164 30 10 KEEE CCN1CCN(CC#CCOC2CCN(C(=O)[C@H](CC(C)C)N3C(=O)c4ccccc4C3=O)CC2)CC1 1890482978 KWBFYULJXIZEAC-SANMLTNESA-N 508.663 2.346 30 10 KEEE Cc1cc(N2CCN(C(=O)[C@H]3SCC(=O)N(C(C)C)[C@H]3c3ccc(C#N)cc3)CC2)nc(N2CCOCC2)n1 1890710234 GUZWPAVPFQYFIQ-UIOOFZCWSA-N 549.701 2.236 30 10 KEEE N#Cc1nccnc1O[C@H]1CCCN(C(=O)C[C@H]2CSc3nc4c(cnn4-c4ccccc4)c(=O)n32)C1 1891839311 VFSROVDFSKRWDJ-ROUUACIJSA-N 514.571 2.351 30 10 KEEE CC(C)N1C(=O)CS[C@@H](C(=O)NCc2cccc(S(=O)(=O)N3CCOCC3)c2)[C@H]1c1ccc(C#N)cc1 1892337961 KSIAJYVAIYGUDZ-JWQCQUIFSA-N 542.683 2.289 30 10 KEEE Cc1cc(S(=O)(=O)N2C[C@@H](O)C[C@@H]2CNC(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282840271 FPTDQWVWXFTUNQ-CABCVRRESA-N 502.464 2.004 30 10 KEEE CC(C)(C)OC(=O)NCCc1nc(=NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)s[nH]1 2282859461 MVDVQYRQYRGVIB-UHFFFAOYSA-N 516.476 2.189 30 10 KEEE Cc1cc(S(=O)(=O)N(CCNC(=O)OC(C)(C)C)C[C@H](C)O)sc1B1OC(C)(C)C(C)(C)O1 2285414107 VOIIYNJGBATDKO-HNNXBMFYSA-N 504.480 2.252 30 10 KEEE CCCCCCCCCC=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 2333093429 IRFYVBULXZMEDE-ZRBNHPEBSA-N 947.832 2.362 30 10 KEEE CC(C)NC(=O)CN1CCN(C(=O)CSc2nnc(N/N=C/c3ccc(Cl)cc3Cl)[nH]2)CC1 253566294 ITMNBTQAGSQROE-AUEPDCJTSA-N 513.455 2.318 30 10 KEEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)/C(=C\NCC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C(=O)C[C@H]1C)C2=O 1614974089 OXWRNDXDRBJKSC-KHAHRKAPSA-N 596.036 2.130 30 10 KEEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)N[C@H](C)CC)cn1Cc1ccc(S(N)(=O)=O)cc1 1870527467 FHLJZHDPSLPONC-LJQANCHMSA-N 502.637 2.012 30 10 KEEE CO[C@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=C[C@@H]2O[C@H]2C[C@@H](C)OC(=O)C[C@H]1OC(C)=O 2037498849 FQVHOULQCKDUCY-USFOBDAFSA-N 841.989 2.433 30 10 KEEE CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@H]1O)C(=O)C=C1[C@@H]2CC[C@]2(C)[C@@H]([C@@](C)(O)[C@H](O)CCC(C)(C)O)CC[C@]12O 2069566613 TXLUXHSVMYTTCI-WMKSZNEBSA-N 522.679 2.425 30 10 KEEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1O 2282307274 ZNDLKXNRUNJMBA-GJZGRUSLSA-N 502.464 2.004 30 10 KEEE CCN(CC)C(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1N=Cc1ccc(O)c([N+](=O)[O-])c1 2328988651 UCMRCMUFPCCHAZ-MRXNPFEDSA-N 503.585 2.459 30 10 KEEE C=CCN1C(=O)[C@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2CCCOC)c2ccccc21 101075815 JGMZHGNAXFALLY-GDLZYMKVSA-N 581.647 2.009 30 10 KEEE COc1ccc(C=NNc2nc(SCC(=O)Nc3ccc4c(c3)C(=O)NC4=O)n[nH]2)cc1OCn1cccn1 1084040137 BYKVXYXSQUJDHH-UHFFFAOYSA-N 547.557 2.107 30 10 KEEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)/C(=C\NCC(=O)Nc3ccc(C(N)=O)cc3)C(=O)C[C@@H]1C)C2=O 1615248920 SPIVVOAKEJQELO-WCZITAGSSA-N 541.944 2.060 30 10 KEEE Nc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccccc2C(=O)O)c1 1862559325 LZDIXWHRKZCNKZ-QFIPXVFZSA-N 521.551 2.435 30 10 KEEE C=CCn1cc(OCC(=O)Nc2cccc(C(C)=O)c2)c(=O)cc1CN1CCN(c2ncccn2)CC1 1870647219 WEYQTCZKCQZSHO-UHFFFAOYSA-N 502.575 2.367 30 10 KEEE C=CCNC(=O)[C@@H](C)S(=O)(=O)CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2074768678 SIEQXGGBTOUOKQ-OPAMFIHVSA-N 500.573 2.474 30 10 KEEE CC(C)(C)OC(=O)NC[C@@H]1C[C@H](NS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CCO1 2282338349 MTNZKEVIXIICHZ-CABCVRRESA-N 502.464 2.398 30 10 KEEE Cc1cccc(OC[C@@H](O)Cn2c(N/N=C/c3c(F)cccc3Cl)nc3c2c(=O)n(C)c(=O)n3C)c1 33667773 GMCHTHUFVORYEV-JFWKYIDNSA-N 514.945 2.421 30 10 KEEE C#CCn1c(=NC(=O)c2ccc(S(=O)(=O)N(CCOC)CCOC)cc2)sc2cccc(OC)c21 254833391 OYOCKLHNZQSYHK-UHFFFAOYSA-N 517.629 2.369 30 10 KEEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCNC(C)=O)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1C 1863904554 ZAOPPNHWQZOVRN-HHHXNRCGSA-N 567.639 2.438 30 10 KEEE CC1=CC(=O)OC[C@]23CCC(C(=O)O)=C[C@H]2O[C@@H]2C[C@H](OC(=O)C=CC=C[C@@H]([C@@H](C)O)OCC1)[C@@]3(C)[C@]21CO1 2112806961 AUDNYEHCZOOEAQ-AQGKTBMLSA-N 544.597 2.407 30 10 KEEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)[C@@](C)(CO)C1 2282852601 RESLOGKYUWAUBO-OAQYLSRUSA-N 502.464 2.040 30 10 KEEE CO[C@H]1C[C@@H](CNC(=O)OC(C)(C)C)N(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282855368 CSANYKGSIWTKPF-HOTGVXAUSA-N 502.464 2.350 30 10 KEEE COc1ccc(OCCCc2nnc(SCC(N)=O)n2N=Cc2cc(OC)c(O)c(OC)c2)cc1 2326251979 XHCCAPKCINFDDA-UHFFFAOYSA-N 501.565 2.481 30 10 KEEE 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@]1(C)O 253752376 KYTWXIARANQMCA-ZKYJVLTPSA-N 748.952 2.047 30 10 KEEE COc1cc(CNC(=O)CSc2nnc(NN=Cc3c(C)nn(C(C)C)c3C)n2N)cc(OC)c1 1083997820 HQJQFBXSBWJGNB-UHFFFAOYSA-N 501.617 2.258 30 10 KEEE Cc1nn(C)c(C)c1C=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n[nH]1 1084298112 IVKDQBJHDBPSFJ-UHFFFAOYSA-N 517.641 2.116 30 10 KEEE C=CCN1C(=O)COc2ccc(C(=O)[C@@H](C)N3CCN(S(=O)(=O)c4cc(OC)ccc4OC)CC3)cc21 1858632517 PWDPPOUWCDHJBO-GOSISDBHSA-N 529.615 2.193 30 10 KEEE CCCCCCCCCCCC(=O)O[C@@H]1[C@H](OC(=O)CCC)[C@H](OC[C@H](O)[C@H](O)CO)O[C@H](COC(C)=O)[C@H]1OC(C)=O 2080446542 SMJDJSNOQIIHGH-GIFAUHNTSA-N 620.733 2.481 30 10 KEEE CO[C@@H](CNC(=O)OC(C)(C)C)CNS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2365478524 XIDNCNICSDYEEP-HNNXBMFYSA-N 504.842 2.457 30 10 KEEE N#C/C(C(=O)N1CCOCC1)=c1\s/c(=C\c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c(=O)n1-c1ccccc1 97981742 AAZITEOSCNYCJP-SWBHFZEOSA-N 545.621 2.159 30 10 KEEE CCN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N(C)C)c3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21 101075640 KFFRNXDUSBYNBJ-CLYVBNDRSA-N 539.610 2.215 30 10 KEEE C/C(=N\Nc1nnc(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)[nH]1)c1ccccn1 104442464 SWSJCMLWDHANRY-WGOQTCKBSA-N 530.636 2.178 30 10 KEEE COC(=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 1565535757 DTUAOVYKPDCWLH-PQFQURJESA-N 612.720 2.191 30 10 KEEE COc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1O 1862762035 ZGFGEFVTNGISFG-NRFANRHFSA-N 513.503 2.228 30 10 KEEE C=CCn1cc(OCC(=O)N=c2nc3nc(C)cc(C)n3[nH]2)c(=O)cc1CNc1ccc(N(C)C)cc1 1870852908 MAYFSHLPZHBSRO-UHFFFAOYSA-N 502.579 2.206 30 10 KEEE COCCc1nnc(SCC(=O)NCc2ccccc2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874474511 HCZMVDDRTMKECL-AFUMVMLFSA-N 512.548 2.437 30 10 KEEE CC(C)(C)OC(=O)N1CCOC[C@H]1CNS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282883423 AGIMCCGKWHSZJD-MRXNPFEDSA-N 502.464 2.103 30 10 KEEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@@H]1COC[C@@H]1CNC(=O)OC(C)(C)C 2282310320 RYLBWWGPIXKGBN-LSDHHAIUSA-N 502.464 2.174 30 10 KEEE CC1(C)OB(c2cccc(S(=O)(=O)N[C@H]3CCOC[C@@H]3NC(=O)OCc3ccccc3)c2)OC1(C)C 2282353166 FOGFIVPIPMIBSJ-VXKWHMMOSA-N 516.425 2.348 30 10 KEEE CC(C)(C)OC(=O)NC[C@@H](O)CNS(=O)(=O)c1c(Cl)cc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2282502401 KTARZLFEFMAVHE-CYBMUJFWSA-N 525.260 2.457 30 10 KEEE C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(CN(C)c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CC1 204865758 PHHRLNSMQLQALM-KRWDZBQOSA-N 503.453 2.364 30 10 KEEE C#CCn1c(=NC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)sc2cc(S(N)(=O)=O)ccc21 254835335 BWYNSJPOPFQNGH-UHFFFAOYSA-N 532.669 2.145 30 10 KEEE CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@@]21C 575232315 LPLVUJXQOOQHMX-QPQBCCTBSA-N 822.942 2.246 30 10 KEEE CC(=O)Oc1ccc(C[C@H](NC(=O)c2ccc3c(c2)C(=O)N(CC(=O)O)C3=O)C(=O)N[C@@H](C#N)c2ccc(C)cc2)cc1 1867654045 OHXWVLDIRJOSCK-UIOOFZCWSA-N 582.569 2.323 30 10 KEEE O=[N+]([O-])c1cc(/C=N\n2cnnc2N/N=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)ccc1N1CCOCC1 59222097 RIJVYAAKKBEJKV-ZGVJHQRSSA-N 550.536 2.096 30 10 KEEE CCc1cccc(OC[C@H](O)Cn2c(NN=Cc3ccc(OC)c(OC)c3)nc3c2c(O)nc(=O)n3C)c1 606630671 ZCNZRBRWSHNNQZ-GOSISDBHSA-N 522.562 2.301 30 10 KEEE Cc1ccc(C=NNc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n2N)cc1 1084497019 GDRXCZKSQXKEOS-UHFFFAOYSA-N 514.637 2.262 30 10 KEEE C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O 1848437436 ZPUKDAVHVWLGNM-VNSSPENJSA-N 511.681 2.496 30 10 KEEE C=CCN(CC=C)Cc1cc(=O)c(OCCCN2C(=O)c3ccccc3C2=O)cn1CCN1CCOCC1 1870375755 KLNYBGKOSGITPN-UHFFFAOYSA-N 520.630 2.420 30 10 KEEE C=CCN=c1nc(N2CCN(c3ccc(OC)cc3)CC2)[nH]c(=Nc2cc(OC)c(OC)c(OC)c2)[nH]1 1871563646 CMGXCTSMPCLDBV-UHFFFAOYSA-N 507.595 2.418 30 10 KEEE C#CC1(O)CN(C(=O)c2cc(I)cc(I)c2I)C1 1917125181 MZVSNZLWAYCKGE-UHFFFAOYSA-N 578.913 2.321 30 10 KEEE COc1cc(O)c2c(O)c3c(c(CC=C(C)CCC=C(C)C)c2c1)[C@H](O)[C@@]1(O)CC(O)=C(C(N)=O)C(=O)[C@@]1(O)C3=O 2297748972 KQHILJSZLCTZEG-JPHFWNGBSA-N 567.591 2.457 30 10 KEEE COCCN1CC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H]2CN(C(=O)c3cccc(C#N)c3)C[C@@H]2c2cccc(c2)OCC(=O)N[C@H](CC(C)C)C1=O 1615709520 QEFKMNWRHSZNCJ-BAQBVXSRSA-N 722.843 2.408 30 10 KEEE C=C(C)[C@@H](O)[C@H](C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C=O)CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 1775964527 SUQSGKGLBKFVCN-HCBGKUJASA-N 650.850 2.251 30 10 KEEE COc1ccc(Cc2nnc(N3CCN([C@H](C)C(=O)Nc4ccc(C#N)cc4)CC3)nc2O)cc1OC 1859429839 OHDAZCVLKIHREQ-QGZVFWFLSA-N 503.563 2.206 30 10 KEEE C#CCN(C1CCN(C(=O)OC(C)(C)C)CC1)S(=O)(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)OC 2286033183 PMOJLERDDQEXLR-OAQYLSRUSA-N 537.635 2.119 30 10 KEEE COc1ccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n[nH]2)cc1O 1084002646 OZUJCEUURWNQOT-UHFFFAOYSA-N 531.620 2.480 30 10 KEEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCCOC)c(CSCCO)cc2=O)nc1C 1870227433 YDIPJNUAZUCYLG-UHFFFAOYSA-N 511.622 2.236 30 10 KEEE CC1(C)OB(c2ccsc2CNS(=O)(=O)C[C@](C)(F)CN2C(=O)c3ccccc3C2=O)OC1(C)C 2108234066 LTBCJNQDKNWIHU-HSZRJFAPSA-N 522.429 2.491 30 10 KEEE CCCCCCCCCCCC(=O)Nc1ccc2c(c1)C(=O)O[C@]21c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2Oc2cc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc21 2333326724 SLIWIQKBDGZFQR-DZPNNLBGSA-N 853.915 2.471 30 10 KEEE CN1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3nnc(N/N=C/c4cccc5ccccc45)n3N)cc2)CC1 104457336 XZFGYVUMTFEACO-OGLMXYFKSA-N 579.712 2.258 30 10 KEEE O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21)NCCOCCOCCNC(=O)OC[C@H]1[C@H]2CCC#CCC[C@H]21 169724536 ZYDQEEHFKLOZCS-AGQKUAKOSA-N 550.722 2.027 30 10 KEEE COc1ccc(OC)c(NC(=O)CSc2nnc(NN=Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2N)c1 1084567534 FZLZZHVNCNBBGC-UHFFFAOYSA-N 517.484 2.002 30 10 KEEE C=CCN(CC=C)C(=O)NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(CS(C)(=O)=O)cc2)cc1 1858985827 FCHLIWIUQAKUMZ-UHFFFAOYSA-N 519.645 2.276 30 10 KEEE CO[C@@H]1O[C@H]([C@H](C)[C@@H]2CC[C@@H]3C4=CC(=O)[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@@H]4CC[C@@]32C)CC[C@H]1C 2112807359 WBAQZGCULGWMSH-DVJBWCPASA-N 752.939 2.205 30 10 KEEE CC(C)(C)OC(=O)N1C[C@H]2[C@@H](C1)OCCN2S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282847578 AWDQHNNPESDBBR-JKSUJKDBSA-N 500.448 2.056 30 10 KEEE CCn1c(N2CCN(CCO)CC2)c(C=C2SC(=S)N(Cc3ccco3)C2=O)c(C)c(C#N)c1=O 2314426112 LLACZTFDVYEAAV-UHFFFAOYSA-N 513.645 2.157 30 10 KEEE COc1ccc(Br)cc1/C=N/Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@@H](O)COc1ccccc1 109812818 AIEYAYSIBPSEHF-BXNHQAKUSA-N 557.405 2.091 30 10 KEEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1 1862699087 KESZAPTWXDHQRB-VWLOTQADSA-N 526.586 2.376 30 10 KEEE Cc1nc(NS(=O)(=O)CCCCCN2C(=O)c3ccccc3C2=O)ncc1B1OC(C)(C)C(C)(C)O1 2189857342 BKDNJULLKGOGHT-UHFFFAOYSA-N 514.413 2.292 30 10 KEEE CN(CC[S@@](C)(=O)=NS(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1)C(=O)OC(C)(C)C 2282846129 FBWZFMLHKKPUAO-JGCGQSQUSA-N 523.508 2.237 30 10 KEEE COc1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC)c(OC)c2)cc1OC 2296138987 IJHIWSJILARESS-DEOSSOPVSA-N 512.559 2.475 30 10 KEEE C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)C(C)C)CC[C@]4(C)[C@@H]3CC[C@@]21C 2297639172 ABINSSSHOUBAOH-FFEFSIDUSA-N 598.741 2.272 30 10 KEEE CCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21 101068125 HLAZZDRSJYIJGR-WJOKGBTCSA-N 608.717 2.292 30 10 KEEE CN(C(=O)NS(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-])c1nc(O/N=C/c2ccccc2)nc(N2CCOCC2)n1 105408416 PRUXTQPOZBROLD-ZVHZXABRSA-N 576.979 2.217 30 10 KEEE Cc1nn(-c2ccccc2)c(N(C)C)c1/C=N/Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)[nH]1 253568604 LKSLMFJXRGKLIZ-RDRPBHBLSA-N 637.796 2.478 30 10 KEEE N#Cc1cccc(S(=O)(=O)CCn2cnc(I)c2I)c1 312404244 VUACZNOSDBXCJW-UHFFFAOYSA-N 513.098 2.438 30 10 KEEE C=CCn1c(S[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2NC(C)=O)nnc1-c1ccc(C)cc1 504632164 IRSUOKQJASGJOR-BZDYCCQFSA-N 560.629 2.188 30 10 KEEE biogenic CN(Cc1csc(B2OC(C)(C)C(C)(C)O2)c1)S(=O)(=O)CCCN1C(=O)c2ccccc2C1=O 704309524 HAVKZYOKGOXULC-UHFFFAOYSA-N 504.439 2.495 30 10 KEEE CCCCCCCCNC(=O)C1CCN(C(=O)[C@@H]2CC(=O)N(CCc3ccc(S(N)(=O)=O)cc3)C2)CC1 1872948649 LBZOPXTWZFGSSR-HSZRJFAPSA-N 534.723 2.440 30 10 KEEE CCOC(=O)c1sc(N2CCOCC2)nc1C[C@H](C#N)c1nc(N2CCOCC2)sc1C(=O)OCC 33356336 NWPWRZXTNNKMGW-OAHLLOKOSA-N 535.648 2.476 30 10 KEEE CCn1c(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 100994377 ZYWPHCQQTRNCDX-XRCNTKBDSA-N 536.701 2.050 30 10 KEEE COc1ccc(C(C)=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)n[nH]2)cc1 1084193322 ISRJNMUJFFAOPJ-UHFFFAOYSA-N 558.690 2.316 30 10 KEEE C[C@]12CC/C(=N/OCC(=O)NCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)C=C1CC[C@@H]1[C@@H]2[C@@H]2C[C@]3([C@@H](O)O2)[C@H](C(=O)CO)CC[C@H]13 1848433078 IBZBGFMHBDSFHP-QAKJMTEQSA-N 715.914 2.155 30 10 KEEE CC(=O)Oc1ccc(C[C@@H](NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)C(=O)N(CCN)C(C)=O)cc1 1868796364 UHLUMVCPAAFMHS-RPWUZVMVSA-N 539.658 2.011 30 10 KEEE CCN(CC)CCn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CN(CC)CCO 1870324436 KECWXHKKKCEHDF-UHFFFAOYSA-N 515.680 2.444 30 10 KEEE CN1CCN(CC#CCOC2CCN(C(=O)[C@H]3CC(=O)N(c4cccc(Br)c4)C3)CC2)CC1 1890323169 PNQPAZFVMDSIMV-FQEVSTJZSA-N 517.468 2.060 30 10 KEEE CO[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1NS(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282506794 XMGUQEUYYACKOM-HZPDHXFCSA-N 502.464 2.350 30 10 KEEE 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=C\C=C(/C)C(=O)NC(=CC1=O)C2=O 142683439 QTQAWLPCGQOSGP-NOWWHHBVSA-N 560.644 2.408 30 10 KEEE CCCC[C@@H](NC(=O)c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1)C(=O)Nc1ccc(C#N)cc1 1866656193 SEZWLEPYHORNBS-FGZHOGPDSA-N 517.629 2.446 30 10 KEEE C=CCN(CC=C)C(=O)[C@@H](CCSC)NC(=O)c1ccc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1 1868811446 QFMYHULUZFIWBC-BJKOFHAPSA-N 534.748 2.048 30 10 KEEE CCOC(=O)c1ccc(N2C[C@@H](C(=O)Nc3c(C#N)nnn3Cc3cc([N+](=O)[O-])cc4c3OCOC4)CC2=O)cc1 1870109018 GVBRGFRDZXNIPB-KRWDZBQOSA-N 561.511 2.141 30 10 KEEE COc1cc(/C=N/Nc2cnn([C@@H]3CCS(=O)(=O)C3)c(=O)c2Br)cc(Br)c1O 1873527341 UZUUYAPFYBMIPA-GFKCFBEASA-N 536.202 2.288 30 10 KEEE CN(Cc1ccccc1)C[C@H](NC(=O)OC(C)(C)C)C(=O)N=c1nc(B2OC(C)(C)C(C)(C)O2)[nH]s1 2243674844 OMVAKXCELFULAQ-KRWDZBQOSA-N 517.461 2.223 30 10 KEEE C=C(CS(=O)(=O)N=[S@@](C)(=O)N1CCCN(C(=O)OC(C)(C)C)CC1)B1OC(C)(C)C(C)(C)O1 2282498813 JUPISMNJDFAJOR-JGCGQSQUSA-N 507.484 2.459 30 10 KEEE CC(C)(C)OC(=O)N1CC(CO)(CNS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2282845693 XRJPGTANLRIEPV-UHFFFAOYSA-N 522.882 2.208 30 10 KEEE CC(C)(C)OC(=O)N1CCCO[C@H](CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282851732 GIAQMPNOQXRKML-OAHLLOKOSA-N 502.464 2.352 30 10 KEEE C#CCN(C1CCN(C(=O)OC(C)(C)C)CC1)S(=O)(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)OC 2286036717 PMOJLERDDQEXLR-NRFANRHFSA-N 537.635 2.119 30 10 KEEE Cc1cc(C)nc(N/C(=N/C(=S)NCCCN2CCOCC2)NCCSCc2nc[nH]c2C)n1 14159299 GPVSNQSGDAPQAX-UHFFFAOYSA-N 505.718 2.013 30 10 KEEE COc1ccc(N2CCN(/C(=N\C(=S)NCCCN3CCOCC3)Nc3nc(C)cc(C)n3)CC2)cc1 14161293 ZYGKANFCMJWAQR-UHFFFAOYSA-N 526.711 2.289 30 10 KEEE C=CCn1c(=O)/c(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)s/c1=C(/C#N)C(=O)N1CCOCC1 33581473 HREVYJURJXIJTN-HFUSWJSYSA-N 523.618 2.310 30 10 KEEE Cc1c(Cl)ccc2c1NC(=O)[C@@]21N[C@H](CC(N)=O)[C@@H]2C(=O)N(c3sc4c(c3C#N)CCCC4)C(=O)[C@@H]21 504477489 SRSIIWWJRGRROL-TYFDWNEPSA-N 524.002 2.261 30 10 KEEE CN1CCN(C(=O)CSc2n[nH]c(NN=Cc3cc(Br)c(O)c(Br)c3)n2)CC1 1084479197 MGQBVSHZVRSJGN-UHFFFAOYSA-N 533.250 2.347 30 10 KEEE COC(=O)C1=S=C(N=Cc2ccc(C=Nc3sc(C(=O)OC)c(C)c3C(N)=O)cc2)C(C(N)=O)=C1C 1084558054 RYLBJTSLLGYIJB-UHFFFAOYSA-N 526.596 2.135 30 10 KEEE CC(=O)O[C@H]1CO[C@H](SC2=C(S[C@H]3OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)C(=O)c3ccccc3C2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 1565537044 JOJYOGRKKXMLGS-RQDAZTLXSA-N 738.742 2.046 30 10 KEEE N#Cc1nnn(Cc2cc(Cl)cc3c2OCOC3)c1NC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O 1870110722 GATVLXDSRKMXGN-UHFFFAOYSA-N 537.876 2.251 30 10 KEEE COc1cc(/C=N/n2c(CNC(C)=O)nnc2SCC(=O)Nc2nccs2)cc(OC)c1OC 1874433788 YFJUALMEYWAYME-NUGSKGIGSA-N 505.582 2.010 30 10 KEEE CC(C)(C)OC(=O)NCC1(F)CC(NS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C1 2282834287 RNOAVZXHFBXIPM-UHFFFAOYSA-N 505.443 2.257 30 10 KEEE CN1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3nnc(N/N=C/c4ccccc4F)[nH]3)cc2)CC1 104437641 ROSWHYZSOILOSV-ZVHZXABRSA-N 532.627 2.057 30 10 KEEE C=CCN1C(=O)COc2ccc(C(=O)[C@H](C)N3CCN(S(=O)(=O)c4cc(C)ccc4OC)CC3)cc21 1858632051 OSIPGCFQEHYFST-IBGZPJMESA-N 513.616 2.493 30 10 KEEE C=CCNS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(N4C(=O)CCS4(=O)=O)cc3)sc2c1 1865943470 OYWFFUSJTDQXMX-UHFFFAOYSA-N 506.587 2.079 30 10 KEEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CC=C)c(CN3CCC(CO)CC3)cc2=O)nc1C 1870323437 QRMJVLRKGDTGQD-UHFFFAOYSA-N 516.620 2.364 30 10 KEEE CN(C)C1CCN(Cc2cc(=O)c(OCC(=O)Nc3sc4c(c3C#N)CCC4)cn2CCCO)CC1 1870324333 GNTAEZMUEFRLBI-UHFFFAOYSA-N 513.664 2.196 30 10 KEEE N#C/C(C(=O)NCCN1CCOCC1)=c1/s/c(=C/c2cccc3ccccc23)c(=O)n1-c1ccccc1 33562976 CHXMJUHMHMTSKO-SMQPEVAVSA-N 510.619 2.004 30 10 KEEE CC(=NNc1nc2c(c(=O)nc(O)n2C)n1C[C@@H](O)COc1ccccc1C)c1ccc([N+](=O)[O-])cc1 254611517 YGVIMMFLKHOOOQ-GOSISDBHSA-N 507.507 2.328 30 10 KEEE CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@@H]3CC(C)(C)[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=CC=CC[C@@H](C)OC(=O)C[C@H]1O 1848435487 ZXFBSSJLDLIVJT-CRTJXXCRSA-N 699.879 2.121 30 10 KEEE N#Cc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)cc2)cc1 1866643196 DDJRXPHGTFDCJW-DQEYMECFSA-N 551.646 2.499 30 10 KEEE N#Cc1ccc(COc2cn(CCN3CCOCC3)c(CN3CCN(c4ccccn4)CC3)cc2=O)cc1 1870348250 PWKYFHXXIMUFSB-UHFFFAOYSA-N 514.630 2.348 30 10 KEEE CCN1CCN(CC#CCOC2CCN(C(=O)[C@@H](C)n3nc(-c4ccc(C)cc4)ccc3=O)CC2)CC1 1890530092 HGNTVRGZAMFKNV-XMMPIXPASA-N 505.663 2.428 30 10 KEEE Cn1ncc(C(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)c1B1OC(C)(C)C(C)(C)O1 2255828482 DVTJXMQYOZSVOF-UHFFFAOYSA-N 537.467 2.211 30 10 KEEE CC(C)(C)OC(=O)NC1(CO)CCN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CC1 2282856223 PFVVTOGQPXFDMD-UHFFFAOYSA-N 502.464 2.088 30 10 KEEE CCOC(=O)C1CCN(c2c(C=C3SC(=S)N(CCCC(=O)O)C3=O)c(C)c(C#N)c(=O)n2C)CC1 2314457404 ILPSRNZAISUDMH-UHFFFAOYSA-N 532.644 2.411 30 10 KEEE Cc1cc(C)c(C#N)c(SC2=C(N(C)CCO)C(=O)N(c3ccc(N4CCN(C)CC4)cc3)C2=O)n1 526695608 UIXHVTMQRHYNQY-UHFFFAOYSA-N 506.632 2.123 30 10 KEEE 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@@]1(C)O 1565536612 KYTWXIARANQMCA-FWCRDLBNSA-N 748.952 2.047 30 10 KEEE COc1cc(Br)cc(/C=N/n2c(CNC(C)=O)nnc2SCC(=O)NCc2ccco2)c1O 1874433451 LNGBXGFVCBTMPX-KTZMUZOWSA-N 537.396 2.275 30 10 KEEE Cc1ccc(N=c2ccc(=NCCNC(=O)[C@@H]3SCC(=O)N(C(C)C)[C@@H]3c3ccc(C#N)cc3)[nH][nH]2)nc1 1891084698 ITQKFUMIGSHMHP-CLJLJLNGSA-N 530.658 2.261 30 10 KEEE CN(c1cc(C#N)ccn1)C1CCN(C(=O)c2cc3c(=O)n(C)c(=O)n(C)c3n2Cc2ccccc2)CC1 1891459680 IAKGUTCLXBIZIQ-UHFFFAOYSA-N 511.586 2.095 30 10 KEEE Cc1nc(I)c(NS(=O)(=O)CC2(C#N)CCC2)c(I)n1 2178371440 NDAZORCBDUXYNJ-UHFFFAOYSA-N 518.118 2.430 30 10 KEEE C=CCn1c(S[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2NC(C)=O)nnc1-c1ccc(C)cc1 504632165 IRSUOKQJASGJOR-FCRIMTMASA-N 560.629 2.188 30 10 KEEE biogenic NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3cccc(O)c3)[C@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 1863934240 GGGPMSOLYIRJQR-HSZRJFAPSA-N 567.532 2.498 30 10 KEEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)[C@@H]3CCCCN3S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)CC1 1891691031 KKRCVNHYAXBWAA-MHZLTWQESA-N 575.732 2.175 30 10 KEEE CCN(CC)c1cccc(OCC#CCNS(=O)(=O)c2ccc3c(c2)c(=O)n(CC)c(=O)n3CC)c1 1891743830 JGPJASGJPSCAET-UHFFFAOYSA-N 512.632 2.410 30 10 KEEE CCOCCCNC(=O)C(C#N)=c1sc(=Cc2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)c(=O)n1-c1ccccc1 2059847771 BELNXAZCSFPCSJ-UHFFFAOYSA-N 591.675 2.133 30 10 KEEE CC(C)(C)OC(=O)N[C@H]1C[C@](F)(CNS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C1 2282497292 NVDGFTLHPYVWOJ-NXHRWCDGSA-N 505.443 2.257 30 10 KEEE CC(=O)O[C@H](C)/C=C/C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@@H]2O[C@H](CC(=O)O)C[C@]3(CO3)[C@@H]2O)O[C@H]1C 2325712034 GJKQDOMCDFJANR-FPIATCDOSA-N 535.634 2.447 30 10 KEEE C#CCOC[C@@H](O)CN(CCN1CCOCC1)Cc1nc2scc(-c3ccc(C)cc3C)c2c(=O)[nH]1 36207954 CQOBCJOSBUFTQT-NRFANRHFSA-N 510.660 2.413 30 10 KEEE CCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21 101068403 IRGVCTOCVJUETD-HKBQPEDESA-N 608.717 2.292 30 10 KEEE 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 204869506 WATTYQBLRYSIEK-HKUYNNGSSA-N 552.503 2.234 30 10 KEEE CC(C)C1=CC(=O)[C@](C)([C@@H]2[C@H](O)C[C@]3(C)[C@@H]4CC=C5[C@@H](CC[C@@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O[C@@H]6O[C@H](C)[C@H](O)[C@@H](O)[C@H]6O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O1 575447956 WPXIIGGPWPYUSJ-ZYQQWUSLSA-N 762.934 2.315 30 10 KEEE CC(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)NCC#CCN2CCc3ccccc3C2)cc1 1891579061 OBGOGVYBRGMXCG-AREMUKBSSA-N 508.644 2.366 30 10 KEEE C[C@H](NC(=O)OC(C)(C)C)[C@H]1CN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CCO1 2282865825 ZGDTYRSURKBDKN-GOEBONIOSA-N 502.464 2.350 30 10 KEEE CN(C)S(=O)(=O)c1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccs2)cc1 2297740298 RPJUMAUCSPIONY-NRFANRHFSA-N 519.645 2.142 30 10 KEEE CC1=C[C@H]2O[C@@H]3C[C@@H](OC(=O)C=CC=C[C@H](OCCC4=CC(=O)OC4)[C@H](C)O)[C@@](C)([C@]34CO4)[C@@]2(CO)CC1 2297748723 JGIYRVDWRBKREW-PHHOYGOISA-N 530.614 2.315 30 10 KEEE CSC1=CC2=C(C(=O)c3ccc([C@@H]4C[C@H](O[C@@H]5CC[C@H](O[C@@H]6C[C@H](O)[C@H](O)[C@H](C)O6)[C@H](C)O5)[C@H](O)[C@H](C)O4)c(O)c3C2=O)[C@]2(O[C@@H]3CC[C@H](O)[C@H](C)O3)C(=O)C[C@](C)(O)C[C@@]12O 257593189 WDNBUGBJVRAIKE-ZLLQWKSKSA-N 890.998 2.178 30 10 KEEE C[C@]12CC/C(=N/OCC(=O)NCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)C=C1CC[C@@H]1[C@@H]2[C@@H]2C[C@]3([C@@H](O)O2)[C@@H](C(=O)CO)CC[C@@H]13 1848433081 IBZBGFMHBDSFHP-YLNKIJLCSA-N 715.914 2.155 30 10 KEEE C=CCN(CC=C)C(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1ccc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1 1868810943 OOKXJUASEINJJK-XTEPFMGCSA-N 566.724 2.243 30 10 KEEE C=CCOc1cn(CCc2ccc(S(N)(=O)=O)cc2)c(CNc2ccc3c(c2)C(=O)N(C)C3=O)cc1=O 1870814055 SVDQIJHYPMPSNN-UHFFFAOYSA-N 522.583 2.141 30 10 KEEE CCN1CCN(CC#CCOC2CCN(C(=O)c3cn4c5c(c(F)c(F)cc5c3=O)OC[C@H]4C)CC2)CC1 1891350895 XTVYYDQQZDXTKU-LJQANCHMSA-N 528.600 2.495 30 10 KEEE C=CCn1c(=O)/c(=C\c2cn(-c3ccccc3)nc2-c2ccccc2)s/c1=C(\C#N)C(=O)N1CCOCC1 12640046 HREVYJURJXIJTN-HOWQESGRSA-N 523.618 2.310 30 10 KEEE COc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCN2CCOCC2)ccc1OCCN1CCOCC1 1863967238 ISSLDJCMYUEHCX-HHHXNRCGSA-N 596.637 2.225 30 10 KEEE COc1cc(NC(=O)[C@@H](CO)NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)cc(OC)c1OC 1866866665 JDAKPRYLHYMDFF-QZTJIDSGSA-N 502.593 2.166 30 10 KEEE Cc1cc(C)n(-c2ccc(=O)n(CC3CN(C(=O)[C@H]4SCC(=O)N(C(C)C)[C@@H]4c4ccc(C#N)cc4)C3)n2)n1 1890990032 UJHFHOVVAZLLHH-SXOMAYOGSA-N 545.669 2.470 30 10 KEEE CC1(C)OB(c2cncc(S(=O)(=O)N3CCC(NC(=O)OCc4ccccc4)CC3)c2)OC1(C)C 2267379919 XFUBLMVQPPGHLU-UHFFFAOYSA-N 501.414 2.460 30 10 KEEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC[C@H]1CN(C(=O)OC(C)(C)C)CCO1 2282314280 XCXNYDGEANNCBK-HNNXBMFYSA-N 502.464 2.270 30 10 KEEE CCc1cccc(C)c1NC(=S)N/N=C1\C(=O)N(C)c2ccc(S(=O)(=O)N3CCOCC3)cc21 3037174 ZQFLAHOSGQYOEE-DAFNUICNSA-N 501.634 2.245 30 10 KEEE N#C/C(C(=O)NCc1ccco1)=c1/s/c(=C\c2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)c(=O)n1-c1ccccc1 101022239 NVPXTBNBRNOYGC-SYVFJETJSA-N 572.624 2.219 30 10 KEEE CCOC(=O)c1cc(C#N)c(SCC(=O)NCCCCCCNC(=O)CSc2nc(N)c(C(=O)OCC)cc2C#N)nc1N 164103815 BPYYXRDCENJFEB-UHFFFAOYSA-N 642.764 2.415 30 10 KEEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(O)c([N+](=O)[O-])c2)cc1OC 1862579938 VXXFADSLUVMLAH-JOCHJYFZSA-N 513.503 2.228 30 10 KEEE COc1cc([C@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCCO)ccc1OCCN1CCOCC1 1862604080 PCDAXQCAWVZOCU-DEOSSOPVSA-N 512.559 2.073 30 10 KEEE COCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1cc(OC)c(OC)c(OC)c1 2296157075 FUSSCEUZVFNMDZ-OAQYLSRUSA-N 534.587 2.031 30 10 KEEE Cc1nnc(CN2CCN(C(=O)CSc3n[nH]c(N/N=C/c4c(O)ccc5ccccc45)n3)CC2)o1 20907687 ASDYEENMISMDSJ-WYMPLXKRSA-N 507.580 2.237 30 10 KEEE COc1ccc(OC)c(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)[nH]2)c1 104445251 VPWSPUAAKBQBAS-PCLIKHOPSA-N 575.673 2.410 30 10 KEEE COC(=O)[C@@H]1O[C@@H](Oc2c(Br)cc(C#N)cc2Br)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 616589927 MIVGLDQDRGFQPY-ILRSOXBSSA-N 593.177 2.155 30 10 KEEE COC(=O)[C@@H]1O[C@H](Oc2c(Br)cc(C#N)cc2Br)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 1083804976 MIVGLDQDRGFQPY-GJNTUIEKSA-N 593.177 2.155 30 10 KEEE Cc1ccc([C@H](C#N)NC(=O)[C@@H](CO)NC(=O)c2ccc3c(c2)C(=O)N(CCc2ccccc2)C3=O)cc1 1867429356 LCDLECNMJAUPQW-LOSJGSFVSA-N 510.550 2.306 30 10 KEEE CN1CCN(c2ccc(N3CCN(C(=O)C4CCN(c5oc(-c6cccs6)nc5C#N)CC4)CC3)nn2)CC1 1891688139 BEIGIZYXMCTTCC-UHFFFAOYSA-N 547.689 2.382 30 10 KEEE COCCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 2296144709 CSORGSSPPMBDIA-QFIPXVFZSA-N 545.570 2.074 30 10 KEEE C=CCN(C(=O)NCCCCCCNC(=O)N(CC=C)[C@@]1(C)CCS(=O)(=O)C1)[C@@]1(C)CCS(=O)(=O)C1 100839053 KKKPNFGFNBVVTO-ZEQRLZLVSA-N 546.756 2.096 30 10 KEEE COc1ccc(NC(=O)CSc2nnc(NN=Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2N)c(OC)c1 1084439959 OYOUOISKIGMZTC-UHFFFAOYSA-N 517.484 2.002 30 10 KEEE CN1CCN(CC#CCOC2CCN(C(=O)C3CCN(c4ccc(Br)cn4)CC3)CC2)CC1 1890275743 KGFZMNNESXWLRE-UHFFFAOYSA-N 518.500 2.319 30 10 KEEE CCO[C@@H]1C[C@@H](NC(=O)OC(C)(C)C)[C@@H]1NS(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282848795 RXOUWUBCEZECCH-OAGGEKHMSA-N 502.464 2.396 30 10 KEEE COC(=O)c1ccc(/C=N/Nc2nnc(SCCC(=O)Nc3cccc(N4CCCC4=O)c3)n2N)cc1 20914114 QFVHBVRZHXJICG-CVKSISIWSA-N 522.591 2.472 30 10 KEEE CCn1c(N2CCN(CCO)CC2)c(/C=C2\SC(=S)N(Cc3ccco3)C2=O)c(C)c(C#N)c1=O 33468454 LLACZTFDVYEAAV-MOSHPQCFSA-N 513.645 2.157 30 10 KEEE CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)NC[C@@H]1CCCN1c1ncc(B2OC(C)(C)C(C)(C)O2)cn1 208085469 VXZDTJDIFZUADV-RBUKOAKNSA-N 503.453 2.410 30 10 KEEE 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]1O)C2=O 575133014 DWFFHRSGCPBMKD-AAZCQBGMSA-N 560.644 2.473 30 10 KEEE CCOC(=O)[C@H]1CCCN(C(=O)C(/C=C2/C(=O)ONN2c2ccc(OC)cc2)=NC(=O)c2ccccc2)C1 585673333 BALFZEZBCWSRRK-APLQKGQCSA-N 520.542 2.445 30 10 KEEE N#C[C@@H]1CCN(S(=O)(=O)Nc2cc(I)cc(I)c2)C1 2108278279 SBWIWKUBECFUDA-QMMMGPOBSA-N 503.103 2.398 30 10 KEEE CC1(C)OB(c2ccsc2S(=O)(=O)N[C@H]2CCOC[C@@H]2NC(=O)OCc2ccccc2)OC1(C)C 2267369766 BCNPDBYRXMXYOL-OALUTQOASA-N 522.454 2.410 30 10 KEEE CC(C)(C)OC(=O)NC[C@@H]1C[C@H](CNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CO1 2282882674 PEBXLCOICNKCHK-CABCVRRESA-N 502.464 2.255 30 10 KEEE CCOc1cc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)[nH]2)ccc1O 104443343 WRZAQSYBIMRNFC-PCLIKHOPSA-N 575.673 2.497 30 10 KEEE CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CCCN1c1ncc(B2OC(C)(C)C(C)(C)O2)cn1 208085431 VXZDTJDIFZUADV-RTBURBONSA-N 503.453 2.410 30 10 KEEE COC(=O)C(C)=C1C(=O)[C@H](O)[C@]2(C)C3=C(C[C@@H]4[C@]5(OC(=O)C(CO)=C5C[C@@H]5[C@H](COC(C)=O)[C@@H]6C[C@@H]6[C@]45C)[C@H]13)[C@@H]1C[C@H]12 2053638989 UEHIWILSQZCXQY-ZENXZFMSSA-N 578.658 2.448 30 10 KEEE CN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)c2ccccc21 101067913 ICTCMRDUBYQBBG-HHHXNRCGSA-N 532.578 2.241 30 10 KEEE CCOc1cc([C@@H]2/C(=C(/O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCOC)ccc1O 102625213 GEIHMVUXKRZXRF-SADKCHQCSA-N 504.561 2.109 30 10 KEEE Cc1cc(B2OC(C)(C)C(C)(C)O2)sc1CN(C)S(=O)(=O)CCN1C(=O)c2ccccc2C1=O 2039337334 HGGYQYMTVJQCFM-UHFFFAOYSA-N 504.439 2.414 30 10 KEEE CC(C)C1=CC(=O)[C@@](C)([C@@H]2[C@@H](O)C[C@]3(C)[C@H]4CC=C5[C@H](CC[C@H](O[C@H]6OC[C@H](O)[C@@H](O)[C@@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@@H]6O)C5(C)C)[C@@]4(C)C(=O)C[C@@]23C)O1 2087508876 WPXIIGGPWPYUSJ-UCRJIDPFSA-N 762.934 2.315 30 10 KEEE C#CCn1c(=NC(=O)c2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)sc2cc(S(N)(=O)=O)ccc21 254898544 VBNYAPKXNBYYNX-INIZCTEOSA-N 532.669 2.145 30 10 KEEE CO[C@H]1C[C@@H](C)[C@@H](OC)C2=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 306146289 DWFFHRSGCPBMKD-XUIGFLPVSA-N 560.644 2.059 30 10 KEEE biogenic COC(=O)[C@@H]1O[C@@H](Oc2c(Br)cc(C#N)cc2Br)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 1083804978 MIVGLDQDRGFQPY-KWXDATOUSA-N 593.177 2.155 30 10 KEEE CCN1C(=O)COc2ccc(-c3nn(-c4ccc(N5CCOCC5)cc4)cc3/C=N\NC(N)=S)cc21 1857807511 MPRJIUADKHKXMF-VYYCAZPPSA-N 505.604 2.288 30 10 KEEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc3c(c2)OCCO3)cc1OC 1862573990 LJXCFESAOPNTDQ-DEOSSOPVSA-N 510.543 2.386 30 10 KEEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCN(c3ccc(-n4cccn4)nn3)CC2)[C@@H]1c1ccc(C#N)cc1 1891019546 FIGSLAVTHDRIOF-DQEYMECFSA-N 516.631 2.276 30 10 KEEE C[C@@H]1CN(C(=O)OC(C)(C)C)CCN(S(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C1 2282834246 QXCOYGFVUFQIHY-OAHLLOKOSA-N 501.480 2.461 30 10 KEEE Cn1cnc(B2OC(C)(C)C(C)(C)O2)c1C(=O)NC1CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C1 2337194135 ZYYSRADMHCIHFC-UHFFFAOYSA-N 549.478 2.306 30 10 KEEE C[C@@H](NC(=O)[C@H](CS(C)(=O)=O)NC(=O)OC(C)(C)C)c1cscc1B1OC(C)(C)C(C)(C)O1 2360583570 GZYSHXSCWMXWAQ-CJNGLKHVSA-N 502.464 2.162 30 10 KEEE COCCCn1c(=O)/c(=C\c2ccc(NC(C)=O)cc2)s/c1=C(C#N)\C(O)=N\c1ccc(C(=O)O)cc1 16035552 LUECLIYYDKEDEK-HVXMNXMMSA-N 520.567 2.394 30 10 KEEE COCCn1cc(/C=N/Nc2nc(SCC(=O)Nc3sc4c(c3C(=O)OC)CCC4)n[nH]2)cn1 59887347 GHOVTVNTECLRIJ-ODCIPOBUSA-N 504.598 2.161 30 10 KEEE C=CCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2cn(-c3ccccc3)nc2-c2ccccc2)c1=O 263626458 HREVYJURJXIJTN-UHFFFAOYSA-N 523.618 2.310 30 10 KEEE C=CCOC(=O)[C@@H]1O[C@H](OC(=O)CC[C@H](C)[C@@H]2CC[C@@H]3[C@H]4[C@@H](O)C[C@@H]5C[C@@H](O)CC[C@@]5(C)[C@@H]4CC[C@]23C)[C@@H](O)[C@H](O)[C@H]1O 575627157 NMNJPAKLCVDDJX-ZDPIYSGASA-N 608.769 2.473 30 10 KEEE COc1ccc(CNC(=O)CSc2nnc(NN=Cc3c(C)nn(C(C)C)c3C)n2N)cc1OC 1084448126 DRBKERIQACSNNA-UHFFFAOYSA-N 501.617 2.258 30 10 KEEE C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@@H]2[C@@H]3C(=O)Oc1c(OC)cc(C=O)cc1OC 1616047199 QHHMKADWPGQQNA-GGUYQSKVSA-N 510.539 2.378 30 10 KEEE CCCCCn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CN(CCO)CCO 1870324495 MXDDOPIDYHIZTI-UHFFFAOYSA-N 502.637 2.264 30 10 KEEE CC(C)N1C(=O)CS[C@H](C(=O)N2CC[C@H](COc3ccc4nncn4n3)C2)[C@@H]1c1ccc(C#N)cc1 1891064267 AYQUJAQYKQSBEG-NWVWQQAFSA-N 505.604 2.317 30 10 KEEE CC(C)(C)OC(=O)NCCO[C@@H]1CCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282853154 YZAJSQNKJPHZLS-OAHLLOKOSA-N 502.464 2.352 30 10 KEEE CCOc1ccccc1OCc1nnc(SCC(N)=O)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2326821201 YLNSPGDOSCBTSV-UHFFFAOYSA-N 514.520 2.395 30 10 KEEE Fc1c(F)c(F)c(B2NB(c3c(F)c(F)c(F)c(F)c3F)NB(c3c(F)c(F)c(F)c(F)c3F)N2)c(F)c1F 197145486 OZJLQHRMIBASBI-UHFFFAOYSA-N 578.649 2.042 30 10 KEEE 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](C=C[C@]34CO4)[C@@H]2C)C(=O)N1[C@@H]1CC[C@@H](O)[C@H](C)O1 254145201 KVTPRMVXYZKLIG-SONKNYIQSA-N 600.709 2.460 30 10 KEEE biogenic CC(C)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)NCc1ncc(B2OC(C)(C)C(C)(C)O2)s1 714637841 NIRJRDUKAICNMJ-UHFFFAOYSA-N 519.454 2.184 30 10 KEEE C[C@@]12C=CC(=O)C=C1CC[C@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NC[C@H]1CCCO1 1076211966 VZAWVTSMJHPGPY-DAFHUYJTSA-N 543.657 2.184 30 10 KEEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCNC=O)[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1F 1862647371 BLPUNGZONZUIRP-OAQYLSRUSA-N 515.450 2.228 30 10 KEEE C=CCOc1ccccc1[C@H]1C(C(=O)N[C@@H](C)c2ccc(OC)cc2)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865729371 ZUOMUJLQVPJHNV-KKSFZXQISA-N 518.570 2.229 30 10 KEEE Cc1nc2ncccc2c(=O)n1C1CN(C(=O)[C@H]2SCC(=O)N(C(C)C)[C@@H]2c2ccc(C#N)cc2)C1 1891467247 FTEOZAVFKYFBAQ-PKTZIBPZSA-N 502.600 2.449 30 10 KEEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCN(c3cncc(-c4ccnn4C)n3)CC2)[C@@H]1c1ccc(C#N)cc1 1891555827 SUTWNSDHWOAZPE-UIOOFZCWSA-N 530.658 2.491 30 10 KEEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(CS(=O)(=O)c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CC1 208076957 IEANULWFJLVQLK-FQEVSTJZSA-N 566.530 2.337 30 10 KEEE O=[N+]([O-])c1ccc(N2CCOCC2)c(C=Nc2ccc(N3CCOCC3)c(S(=O)(=O)N3CCOCC3)c2)c1 1083998380 FFJRVWGURCNMQL-UHFFFAOYSA-N 545.618 2.040 30 10 KEEE CCN=c1cc(C)nc(N2CCN(C(=O)[C@H]3SCC(=O)N(C(C)C)[C@H]3c3ccc(C#N)cc3)CC2)[nH]1 1890609119 RETUVYGRHOVPKJ-ZEQRLZLVSA-N 507.664 2.253 30 10 KEEE CC1(C)CC(=O)C(=C(CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]23)NCCCN=[N+]=N)C(=O)C1 2037521536 PWOPLJIBNQHJCL-GHVWSFOVSA-O 696.892 2.027 30 10 KEEE CO[C@H]1/C=C\C=C(C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(=N)O)C2=O 2070812774 KUFRQPKVAWMTJO-LZQDPUBRSA-N 616.756 2.327 30 10 KEEE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)c1nccnc1B1OC(C)(C)C(C)(C)O1 2256067935 VKKJIDBKGRIXHH-UHFFFAOYSA-N 535.451 2.267 30 10 KEEE COCC1(NS(=O)(=O)c2cc(C)c(B3OC(C)(C)C(C)(C)O3)s2)CN(C(=O)OC(C)(C)C)C1 2282311683 LJXFLHYKULHSIR-UHFFFAOYSA-N 502.464 2.270 30 10 KEEE Cc1c(C=C2SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(N2CCN(c3ccccc3)CC2)n(C)c(=O)c1C#N 2314457572 PVRVIAWSEPBRBJ-LJQANCHMSA-N 569.734 2.280 30 10 KEEE Cc1cc(C)c(NC(=S)N/N=C2/C(=O)N(C)c3ccc(S(=O)(=O)N4CCOCC4)cc32)c(C)c1 105377363 ZXQZEKOWEBRMQX-NJNXFGOHSA-N 501.634 2.300 30 10 KEEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@@H](N(C)c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 208073638 UJZVGSNZIKRAQJ-MOPGFXCFSA-N 503.453 2.362 30 10 KEEE COCCn1cc(C=NNc2nc(SCC(=O)Nc3nc4ccc([N+](=O)[O-])cc4s3)n[nH]2)cn1 1084337270 VACGIWHCDQUYSO-UHFFFAOYSA-N 502.542 2.342 30 10 KEEE C=C[C@](C)(O)CC/C=C(\C)C(=O)OC[C@@H]1O[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)[C@H](O)[C@H](O)[C@H]1O 1614975682 CNQSCAAZMOPGOT-LDOGUPDKSA-N 598.601 2.306 30 10 KEEE CC[C@@](C)(NC(=O)c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1)C(=O)Nc1ccc(C#N)cc1 1866656615 WNSLFLHTOMBYPK-NFBKMPQASA-N 503.602 2.056 30 10 KEEE Cc1cc(Br)ccc1-n1nnc(C#N)c1NC(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O 1870155491 PPOJCYKDTXOQLD-UHFFFAOYSA-N 510.264 2.353 30 10 KEEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)CC2)CC1 1891477400 WPZGHJBTMUOAMT-UHFFFAOYSA-N 536.764 2.186 30 10 KEEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)[C@@H]2COC[C@@H]21 2282850931 VEUVEDDOMIWPFM-JKSUJKDBSA-N 500.448 2.056 30 10 KEEE CC(C)(C)OC(=O)NC[C@H]1C[C@H](CNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CO1 2282854661 URBGEGUCSKXVDY-GDBMZVCRSA-N 502.464 2.255 30 10 KEEE CCCCCCCCCC[C@H]1CC23CC1(C2)[C@@]1(C3)CC23COC(=O)C(O)(O)C(O)(O)C(O)(O)C1(C2)C3 100107328 XUEBMKSAZLJQFN-OXNGMKCKSA-N 508.652 2.464 30 10 KEEE COC(=O)c1[nH]c(C)c(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cc(OC)c(OC)c(OC)c2)c1C 103228323 WDUDWKVBKQFLKE-HHUUSFLGSA-N 557.600 2.198 30 10 KEEE COc1cc(C=N/N=c2\[nH]c3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)ccc1OC(=O)c1ccco1 254300399 WDJKUQQJJGUWDH-UHFFFAOYSA-N 528.525 2.171 30 10 KEEE O=C1N[C@H](Cc2ccccc2)C(=O)N2CCCC[C@@H]2C(=O)N[C@H](CCCCCC(=O)[C@H]2CO2)C(=O)N[C@H]1Cc1ccccc1 257430779 GXVXXETYXSPSOA-QVNPJVKASA-N 602.732 2.239 30 10 KEEE 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@]1(C)O 575231576 KYTWXIARANQMCA-GYWZTHAGSA-N 748.952 2.047 30 10 KEEE COc1ccc(C(C)=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)n[nH]2)cc1OC 1084367552 ASQHICCCSQNIBT-UHFFFAOYSA-N 588.716 2.325 30 10 KEEE CCOC(=O)N1CCC(NC(=O)NS(=O)(=O)c2ccc(CCNC(=O)c3cccc(C#N)c3)cc2)CC1 1858977048 HOMACIXGZJXCCQ-UHFFFAOYSA-N 527.603 2.140 30 10 KEEE CN1CCN(c2ccc(-n3nnc(C#N)c3NS(=O)(=O)c3ccc(Br)cc3)cc2)CC1 1870098506 IDURNGFGAOQCKH-UHFFFAOYSA-N 502.398 2.454 30 10 KEEE Cn1nc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1Cc1ccccc1 2282334020 WGZNCQWCTRKJHG-OAQYLSRUSA-N 575.541 2.119 30 10 KEEE CC(C)(C)OC(=O)N1CCC(O)(CNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CC1 2282337377 HAHRNOIGACHZDJ-UHFFFAOYSA-N 502.464 2.088 30 10 KEEE CCOc1ccc([C@@H]2C(=C(O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCOC)cc1OC 2297743125 CEXBFZKBZNFBKY-JOCHJYFZSA-N 518.588 2.412 30 10 KEEE COc1ccc(/C=N/Nc2n[nH]c(SCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)cc1OC 104434567 ACENSYBSRIKGDN-ZVHZXABRSA-N 561.646 2.020 30 10 KEEE COc1ccc(Br)cc1/C=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1cccc(C)c1 108941937 AHRHKFITNVJDKB-HOPNPLPASA-N 557.405 2.389 30 10 KEEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)[nH]1 253561945 CRMQDRCXNHQGKD-NDZAJKAJSA-N 666.790 2.333 30 10 KEEE C#CCn1c(=NC(=O)c2ccc(S(=O)(=O)N(CC=C)CC=C)cc2)sc2cc(S(N)(=O)=O)ccc21 254410559 HDIIMQYYFFEKIF-UHFFFAOYSA-N 530.653 2.087 30 10 KEEE COc1cc(C=NNc2nnc(SCCC(=O)Nc3ccc4c(c3)OCO4)n2N)cc(OC)c1OC 1084405134 ZJZDMHMWUYIYAX-UHFFFAOYSA-N 515.552 2.313 30 10 KEEE 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/OCOCCOC)[C@@H](C)[C@H](O)[C@@]1(C)O 1857790892 RXZBMPWDPOLZGW-ZCHWVMJHSA-N 837.058 2.210 30 10 KEEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCO)c(CSc3ncccn3)cc2=O)nc1C 1870227411 XGVSMYXLSCJNRV-UHFFFAOYSA-N 517.589 2.048 30 10 KEEE COc1ccc([C@@H]2[C@H](C(=O)N3CCC(OCC#CCN4CCN(C(C)C)CC4)CC3)OCC(=O)N2C(C)C)cc1 1890591264 MWEFKELAAIBQHJ-LOYHVIPDSA-N 554.732 2.409 30 10 KEEE CC1(C)OB(c2ccc(S(=O)(=O)N[C@H]3CCOC[C@@H]3NC(=O)OCc3ccccc3)cc2)OC1(C)C 2282350462 NHRFJFNTUYGJAY-VXKWHMMOSA-N 516.425 2.348 30 10 KEEE CC(C)(C)OC(=O)N[C@@H]1C[C@]2(NS(=O)(=O)c3cc(B4OC(C)(C)C(C)(C)O4)cs3)CO[C@H]1C2 2359283014 ABUZBZBRIKJVCK-LRAJWGHMSA-N 500.448 2.150 30 10 KEEE CN(C)c1ccc(/C=N\Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccc(Cl)cc2)cc1 48555120 HEQCUEYDTMSOGJ-FMOWSKJYSA-N 511.970 2.029 30 10 KEEE CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(=O)[C@H](CCCN=C(N)N)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 162075043 PHRPJBROAGODAG-PMACEKPBSA-N 655.675 2.344 30 10 KEEE COc1ccc(-c2nnn(CCO)n2)cc1N/C(C)=C1\C(=O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O 1615247100 TVSGJAHJCOUVBM-JVELKTRGSA-N 561.551 2.335 30 10 KEEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1OC 1863854714 APJRPCHBCQACND-AREMUKBSSA-N 556.612 2.384 30 10 KEEE COc1cc(C=Nn2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(C(C)(C)C)C2)cc(Br)c1O 2327842808 RQMFUAAZOOXRMN-GFCCVEGCSA-N 525.429 2.329 30 10 KEEE 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 204868260 DEODYJPSEFBERJ-MSOLQXFVSA-N 552.503 2.091 30 10 KEEE N#C[C@@H]1CNCCN1C(=O)c1cc(I)cc(I)c1I 700721131 GXLCOOKCMWHYQW-MRVPVSSYSA-N 592.944 2.438 30 10 KEEE CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C 725325763 LPLVUJXQOOQHMX-WYGVALIOSA-N 822.942 2.246 30 10 KEEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C\NCCc3ccc(S(N)(=O)=O)cc3)C(=O)C[C@@H]1C)C2=O 1615247801 CVWZRSNVIISJHQ-KNGVOAOASA-N 549.001 2.213 30 10 KEEE C=CCn1cc(OCC(=O)Nc2cc(OC)c(Cl)cc2OC)c(=O)cc1CN1CCN(C(C)=O)CC1 1870429317 UYJGDJNLEHTCLI-UHFFFAOYSA-N 518.998 2.387 30 10 KEEE CCCn1c(C(=O)N2CCC(OCC#CCN3CCN(CC)CC3)CC2)cc2c(=O)n3ccccc3nc21 1891549118 NWWWHPSNPINHLC-UHFFFAOYSA-N 518.662 2.321 30 10 KEEE COC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(OC)c2OC)c1C 2296924008 MLOYRUZPLZOBGL-JOCHJYFZSA-N 527.574 2.189 30 10 KEEE COc1ccc(Br)cc1/C=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1cccc(C)c1 108941941 AHRHKFITNVJDKB-YUBWEHNGSA-N 557.405 2.389 30 10 KEEE COc1ccc(CCN(CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@H]2O)cc1OC 248269054 PMBMAYXZKGXGNE-JCEMFXAJSA-N 616.708 2.355 30 10 KEEE CCc1nnc(CN2CCN(C(=O)CSc3n[nH]c(NN=Cc4c(C)nn(-c5ccccc5)c4N(C)C)n3)CC2)o1 1084098373 HSZGWKNDTZBPIO-UHFFFAOYSA-N 578.707 2.193 30 10 KEEE COc1cc(C=NNc2nc(SCC(=O)Nc3nnc(SCc4nnc(C)o4)s3)n[nH]2)cc([N+](=O)[O-])c1O 1084156214 JLINOZKYASYYTC-UHFFFAOYSA-N 579.606 2.439 30 10 KEEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCNC(C)=O)[C@H]2c2cc(OC)c(O)c(OC)c2)cc1OC 1862577284 NTIFSJYZNKXOFA-NRFANRHFSA-N 500.504 2.141 30 10 KEEE CC(=O)[C@@]12CCC=CC(=O)O[C@@H]3C[C@H]4O[C@@H]5C=C(C)CC[C@]5(COC(=O)C=C(CCO1)[C@H]2O)[C@@]3(C)[C@]41CO1 2080410512 LXIQXFWXXPJPEE-IZPYLETISA-N 528.598 2.500 30 10 KEEE CCCCCCCCCCCC(=O)Nc1ccc2c(c1)C(=O)O[C@]21c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc2Oc2cc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc21 2333326726 SLIWIQKBDGZFQR-XQXZUWMNSA-N 853.915 2.471 30 10 KEEE COc1ccc(CCN(CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc1OC 248269052 PMBMAYXZKGXGNE-CPSVRQBMSA-N 616.708 2.355 30 10 KEEE C[C@@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@H](OC(=O)C[N+](C)(C)C)CC[C@]34C=O)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 253530490 KFPMAYKBBLAZFX-FKXLLZJZSA-N 504.644 2.155 30 10 KEEE biogenic COC(=O)c1c(NC(=O)CSc2n[nH]c(NN=Cc3c(C)nn(CCO)c3C)n2)sc2c1CCC2 1084093579 QZKWWUHDNODXDN-UHFFFAOYSA-N 518.625 2.124 30 10 KEEE 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)N1CCC[C@H]1C(=O)O 1565537248 OZYIJRBLAGRFLQ-JAIRDUESSA-N 559.656 2.188 30 10 KEEE C#CCN(C1CCN(C(=O)OC(C)(C)C)CC1)S(=O)(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)O 2270540193 ZFAQSXXEXFGNGF-HXUWFJFHSA-N 523.608 2.031 30 10 KEEE CC(C)(C)OC(=O)NC[C@]1(F)C[C@@H](NS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C1 2282497576 RNOAVZXHFBXIPM-NXHRWCDGSA-N 505.443 2.257 30 10 KEEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N(C)C[C@@H](O)CN(C)C(=O)OC(C)(C)C 2282825099 GYTYAMMSOMKUHW-HNNXBMFYSA-N 504.480 2.204 30 10 KEEE Cc1nn(C(C)C)c(C)c1/C=N/Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n1N 104456803 WBNAKOGDDZEXFN-DHRITJCHSA-N 560.710 2.347 30 10 KEEE 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]1O)C2=O 575133017 DWFFHRSGCPBMKD-UXSQVRRHSA-N 560.644 2.473 30 10 KEEE CCCC[C@@H](NC(=O)c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1)C(=O)Nc1ccccc1C#N 1866654198 DCVNUUQRHCZKIF-IFMALSPDSA-N 517.629 2.446 30 10 KEEE C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OC)=C(C)N=3)c2ccccc21 631451 UFRCBMHODYHPOI-HOGKFDNTSA-N 501.564 2.320 30 10 KEEE COC(=O)c1[nH]c(C)c(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cc(OC)ccc2OC)c1C 102483478 BSNCVOJKEWBKBG-HHUUSFLGSA-N 527.574 2.189 30 10 KEEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccccc3-c3nnn(CC(N)=O)n3)C[C@@H]1C)C2=O 1615244103 GDWSQYLIIUKSGM-VDBVYFBLSA-N 538.948 2.415 30 10 KEEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1C 1862412272 AJGPMCWDGBTXQB-RUZDIDTESA-N 526.586 2.294 30 10 KEEE COc1ccc(CN2C(=O)c3ccc(C(=O)N[C@@H](CO)C(=O)N[C@@H](C#N)c4ccc(C)cc4)cc3C2=O)cc1 1867458087 WXUQPJREESGONF-DQEYMECFSA-N 526.549 2.272 30 10 KEEE CC(=O)N1CCN(C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)CC1 1868781818 ANQPPFKESNSQQS-ZEQRLZLVSA-N 523.659 2.149 30 10 KEEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)cn1C[C@@H](C)O 1870323814 IEVVLNIQTCVGNZ-QGZVFWFLSA-N 514.648 2.460 30 10 KEEE C=CCN=c1nc(Nc2ccc(S(N)(=O)=O)cc2)[nH]c(N2CCN(c3ccccc3Cl)CC2)n1 1871507107 HWPPUKDFZNYHCM-UHFFFAOYSA-N 501.016 2.262 30 10 KEEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCN(Cc3nnnn3-c3ccccc3)CC2)[C@@H]1c1ccc(C#N)cc1 1891978093 JGWMNGXIGYUSOV-UIOOFZCWSA-N 530.658 2.272 30 10 KEEE CC(C)(C)OC(=O)NCCOCCNS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2282495781 RCTZTAHAORJBNK-UHFFFAOYSA-N 504.842 2.459 30 10 KEEE C=CCN(CC=C)C(=O)[C@H](NC(=O)c1ccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1)c1ccccc1 1868643584 SFTXMZRYYXFMJV-XZOQPEGZSA-N 516.641 2.319 30 10 KEEE COCCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1ccc(OC)cc1 2297743682 OAEAPXOAZKGERG-HSZRJFAPSA-N 530.599 2.174 30 10 KEEE CCOc1cc(C=Nn2c(SCC(N)=O)nnc2[C@@H]2CCCO2)ccc1OCC(=O)N(CC)CC 2330939126 IUWBPHXNTHMNIV-SFHVURJKSA-N 504.613 2.235 30 10 KEEE CC1=C/C(=C(/c2cc(C)c(O)c(CN(CC(=O)O)CC(=O)O)c2)c2ccccc2C(=O)O)C=C(CN(CC(=O)O)CC(=O)O)C1=O 163308584 JUNKSPGLLUIKQE-ZTKZIYFRSA-N 636.610 2.099 30 10 KEEE 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=C\C=C(\C)C(=O)NC(=CC1=O)C2=O 197960495 QTQAWLPCGQOSGP-UDVJXOAYSA-N 560.644 2.408 30 10 KEEE CN1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(NN=Cc4cc(Cl)ccc4O)n3)cc2)CC1 1083940556 RKMSLGDQRVHQSQ-UHFFFAOYSA-N 565.081 2.277 30 10 KEEE COc1ccc2cc1OCCn1cc(nn1)CO[C@@H]1CN(C(=O)Cn3c(C)c(C#N)c4ccccc43)C[C@@H]1NC2=O 1615691775 ALODOCPFVOBOJH-WNCULLNHSA-N 555.595 2.040 30 10 KEEE CC(=O)Oc1ccc(C[C@@H](NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)C(=O)N2CCC(C(N)=O)CC2)cc1 1868794545 CZSSDDSWUICTRZ-RPBOFIJWSA-N 565.696 2.401 30 10 KEEE CC[C@@H](C)[C@@H](C(=O)Nc1c(C#N)nnn1-c1ccc2c(c1)C(=O)N(C)C2=O)N1C(=O)c2ccccc2C1=O 1870157017 KVSOVYIPCLCTSY-XCLFUZPHSA-N 511.498 2.014 30 10 KEEE CC(C)(C)OC(=O)N1CC([S@@](C)(=O)=NS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2267467749 FVCUEQNXAYLAGI-WJOKGBTCSA-N 506.477 2.453 30 10 KEEE Cc1cc(S(=O)(=O)N[C@@H]2COCC[C@H]2NC(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282827835 DXIXMSVBIHJWAO-HUUCEWRRSA-N 502.464 2.316 30 10 KEEE COc1cc(/C=N/Nc2nnc(SCC(=O)NCCc3ccc(F)cc3)n2N)cc(OC)c1OC 20919611 DCKTUPZWRJSHGK-RPPGKUMJSA-N 503.560 2.054 30 10 KEEE Cc1nn(C(C)C)c(C)c1C=NNc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n1N 1083998365 WBNAKOGDDZEXFN-UHFFFAOYSA-N 560.710 2.347 30 10 KEEE COc1ccc(C=NN=C2NC(=O)[C@@H](CC(=O)Nc3ccc([N+](=O)[O-])cc3)S2)c(C(=O)O)c1OC 1772727642 XTYAVDQJOAXQDL-OAHLLOKOSA-N 501.477 2.261 30 10 KEEE C=CCOC(=O)[C@H]1O[C@@H](OC(=O)[C@H](C)c2ccc3oc(-c4ccc(Cl)cc4)nc3c2)[C@H](O)[C@@H](O)[C@@H]1O 1848439757 LQLKSWCYUWCAFM-CEEQVKPHSA-N 517.918 2.332 30 10 KEEE CCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2Cc2cccnc2)c2ccccc21 101068240 UTNDOCWGRBRBEA-SSEXGKCCSA-N 588.642 2.402 30 10 KEEE COc1ccc(OC)c(NC(=O)CSc2nnc(N/N=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2N)c1 253563959 FZLZZHVNCNBBGC-ZVBGSRNCSA-N 517.484 2.002 30 10 KEEE 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@@]1(C)O 1565536615 KYTWXIARANQMCA-VAJAPTOCSA-N 748.952 2.047 30 10 KEEE C=CCN(CC=C)c1nc(NC(=O)c2ccc3c(c2)C(=O)N(C(C)C)C3=O)n([C@@H]2CCS(=O)(=O)C2)n1 1870002676 URWPEWHWMCQQHW-QGZVFWFLSA-N 512.592 2.073 30 10 KEEE C=CCn1cc(OCC(=O)N(C)C[C@H]2CCCO2)c(=O)cc1CN1CCN(c2ccc(OC)cc2)CC1 1870548040 RWOYLFKAFDWHIK-RUZDIDTESA-N 510.635 2.381 30 10 KEEE CCN1CCN(CC#CCOC2CCN(C(=O)C3CCN(S(=O)(=O)c4ccc(Cl)s4)CC3)CC2)CC1 1890850875 MDUFYYVMTNZIED-UHFFFAOYSA-N 557.182 2.451 30 10 KEEE Cc1cccc(OC[C@@H](O)Cn2c(NN=Cc3c(F)cccc3Cl)nc3c2c(=O)n(C)c(=O)n3C)c1 2327754136 GMCHTHUFVORYEV-HNNXBMFYSA-N 514.945 2.421 30 10 KEEE CCCCCCCCCC[C@H]1CC23CC1(C2)[C@]1(C3)CC23COC(=O)C(O)(O)C(O)(O)C(O)(O)C1(C2)C3 100107334 XUEBMKSAZLJQFN-ORGBPJKGSA-N 508.652 2.464 30 10 KEEE COCCN1C(=O)C(O)=C(C(=O)c2cccc(N)c2)[C@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1862575881 HRTMVPUGGPLKHF-XMMPIXPASA-N 511.575 2.213 30 10 KEEE CCOC(=O)N1CCN(C(=O)[C@H](CSCc2ccccc2)N=C2NS(=O)(=O)c3ccccc32)CC1 1869928021 NAUSIYMKQYWUIO-FQEVSTJZSA-N 516.645 2.328 30 10 KEEE CC(=O)Nc1ccc(-c2nc(C3=C(N)N(CCc4ccc(S(N)(=O)=O)cc4)CC3=O)sc2C)cc1 1872796192 PFNPXOCPRKDVDT-UHFFFAOYSA-N 511.629 2.479 30 10 KEEE CCOP(=O)(OCC)c1c(S(C)(=O)=O)nn(-c2ccncc2C#N)c1I 2080675046 LXISPIPKMYYXBV-UHFFFAOYSA-N 510.250 2.038 30 10 KEEE CC1(C)OB(c2cccc(S(=O)(=O)N[C@H]3CCOC[C@H]3NC(=O)OCc3ccccc3)c2)OC1(C)C 2282353164 FOGFIVPIPMIBSJ-FCHUYYIVSA-N 516.425 2.348 30 10 KEEE Cn1cc(B2OC(C)(C)C(C)(C)O2)c(S(=O)(=O)NC[C@@H]2CN(C(=O)OC(C)(C)C)CCN2Cc2ccccc2)n1 2282833298 WWYLPIQQTJAILM-OAQYLSRUSA-N 575.541 2.119 30 10 KEEE CO[C@@H]1C[C@@H](CNC(=O)OC(C)(C)C)N(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282855370 CSANYKGSIWTKPF-JKSUJKDBSA-N 502.464 2.350 30 10 KEEE COC(=O)c1ccccc1NC(=O)CSc1nnc(N/N=C/c2cc(OC)c(O)c([N+](=O)[O-])c2)[nH]1 21084096 FMYLFWMGQDWMNE-ZVBGSRNCSA-N 501.481 2.391 30 10 KEEE COc1cc(OC)c([C@@H]2c3c(nc(NCc4ccc5c(c4)OCCO5)[nH]c3=O)NC(=O)[C@@H]2C#N)cc1OC 72472394 YPBKQMXPBXNCCT-VFNWGFHPSA-N 519.514 2.403 30 10 KEEE C=CCN1C(=O)C(=c2sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OC)=C(C)N=3)c2ccccc21 252675507 UFRCBMHODYHPOI-JOCHJYFZSA-N 501.564 2.320 30 10 KEEE COc1cc([C@H](CC(=O)NCCS(N)(=O)=O)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@@H](C)CC2=O)ccc1O 1615247088 QDJJUSKQJFXDSK-OANHIGOFSA-N 639.079 2.385 30 10 KEEE Cc1ccc(S(=O)(=O)N=C(CN2CCOCC2)N2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1 2294181446 ZIFMUBONOQTICR-UHFFFAOYSA-N 520.677 2.077 30 10 KEEE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H](O)[C@H](O[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)O)C(N)=O)[C@@H](C=O)NC(C)=O 1073242913 IQNQAWNXMSAMSY-XYOHQDJGSA-N 758.951 2.330 30 10 KEEE CC1(C)OB(c2ccsc2S(=O)(=O)NC[C@@H]2CN(C(=O)OCc3ccccc3)CCO2)OC1(C)C 2267369740 ATBIZEIPSAWBTM-GOSISDBHSA-N 522.454 2.363 30 10 KEEE COc1ccc(/C=N\Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccc(Br)cc2)cc1 101404728 QTCDTTVKLTWWCB-SFLAJEOKSA-N 543.378 2.080 30 10 KEEE Cc1nn(CCO)c(C)c1C=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)n[nH]1 1084051766 PLPYHAYOIAEXHP-MRXNPFEDSA-N 575.721 2.208 30 10 KEEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(NCC(=O)Nc3ccc(C(N)=O)cc3)C[C@H]1C)C2=O 1615244010 APIOWPISUCVOHX-XELLLNAOSA-N 513.934 2.491 30 10 KEEE COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1O 1862613322 YNDMLCAEVRLQPE-HSZRJFAPSA-N 526.542 2.091 30 10 KEEE COCCN(C1CN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282865880 ZUXGUNOEIREFNW-UHFFFAOYSA-N 502.464 2.304 30 10 KEEE CCCCN1C(=O)[C@]2(C(C(=O)c3cccc(S(=O)(=O)N(C)C)c3)=C(O)C(=O)N2CCOC)c2ccccc21 101075755 MOWAKWOGOXBOFN-HHHXNRCGSA-N 541.626 2.463 30 10 KEEE CC(C)n1cc(C=NNc2nc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n[nH]2)cn1 1084636073 GOTWFIDLJDDFFL-UHFFFAOYSA-N 547.667 2.170 30 10 KEEE C=CCN1C(=O)COc2ccc(C(=O)[C@@H](C)N3CCN(S(=O)(=O)c4cc(C)ccc4OC)CC3)cc21 1858632052 OSIPGCFQEHYFST-LJQANCHMSA-N 513.616 2.493 30 10 KEEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCc2ccc(Cl)cc2)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865714945 VFNYNQKPLQFMTR-LJQANCHMSA-N 508.962 2.313 30 10 KEEE Cc1ccc([C@@H](C#N)NC(=O)[C@@H](CO)NC(=O)c2ccc3c(c2)C(=O)N(CCc2ccccc2)C3=O)cc1 1867429355 LCDLECNMJAUPQW-JWQCQUIFSA-N 510.550 2.306 30 10 KEEE COCCn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CN1CCC(N(C)C)CC1 1870323990 PNVPCINMYNADFK-UHFFFAOYSA-N 513.664 2.460 30 10 KEEE C=CCn1c(C(=O)N2CCN(c3ccccn3)CC2)cc2c(NCCc3ccc(S(N)(=O)=O)cc3)ncnc21 1875231327 JGYLBYOJTBLMKP-UHFFFAOYSA-N 546.657 2.277 30 10 KEEE CC1(C)OB(c2ccc(S(=O)(=O)N[C@H]3CCOC[C@H]3NC(=O)OCc3ccccc3)s2)OC1(C)C 2267713990 GYOSRPTYTXYUKU-ZWKOTPCHSA-N 522.454 2.410 30 10 KEEE Cc1cc(S(=O)(=O)NC[C@@]2(NC(=O)OC(C)(C)C)CCOC2)sc1B1OC(C)(C)C(C)(C)O1 2282837903 YDWHTRYMXAQFNK-NRFANRHFSA-N 502.464 2.318 30 10 KEEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CCOC[C@H]1CNC(=O)OC(C)(C)C 2282845742 YMXAJAQSRCZBGV-OAHLLOKOSA-N 502.464 2.270 30 10 KEEE COc1cc(C=NNc2nc3c(c(O)nc(=O)n3C)n2C[C@H](O)COc2ccccc2)cc(Br)c1O 2327751601 QRHXFLGPRFVAOD-AWEZNQCLSA-N 559.377 2.198 30 10 KEEE CCCCCCCCCCCCCC=C[C@H](O)[C@@H](CO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O)NC(=O)CCCCCCC 2333242428 JUCWRRXMPGRQOG-INQJLPBJSA-N 749.980 2.091 30 10 KEEE COC(=O)c1cc(NC(=S)/N=C(/NCC(OC)OC)Nc2nc(C)cc(C)n2)cc(C(=O)OC)c1 14155956 NXPSEXHOEBVYSY-UHFFFAOYSA-N 504.569 2.040 30 10 KEEE COc1cc(NC(=O)CSc2nnc(NN=Cc3cc(OC)c(OC)c(OC)c3)n2N)cc(OC)c1 1084505240 BBSPXRMYQATZHP-UHFFFAOYSA-N 517.568 2.212 30 10 KEEE CCOc1ccc(-n2nnc(C#N)c2NC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1OCC 1870155690 ZUOUHTLYCJNGRG-UHFFFAOYSA-N 519.474 2.469 30 10 KEEE C=CCn1cc(OCC(=O)Nc2cc(C)c(Cl)cc2OC)c(=O)cc1CN1CCN(CCO)CC1 1870388800 MWQPEWDBHZXSBZ-UHFFFAOYSA-N 505.015 2.132 30 10 KEEE C=CCn1cc(OCC(=O)Nc2nc(C)c(C(=O)OCC)s2)c(=O)cc1CN1CCC(CO)CC1 1870587078 AYTDVXAOVUYIGF-UHFFFAOYSA-N 504.609 2.198 30 10 KEEE COc1cc([C@@H]2C(=C(O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC 2296935965 RKFSTWZGZQOTDT-XMMPIXPASA-N 536.585 2.422 30 10 KEEE CCc1ccc(-n2c(=O)/c(=C/c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)s/c2=C(\C#N)C(=O)NC(C)C)cc1 102963498 MMBYEJWCAFGYFS-VHGPSBKMSA-N 547.637 2.234 30 10 KEEE COc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)cc1OC 135968015 RANKUCOZPLRZIB-SBXHHDGASA-N 510.543 2.229 30 10 KEEE CO[C@H]1C[C@@H](C)CC2=C(O)C(=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 263600823 KKZJVQQMUCBLHR-DKACCJCSSA-N 546.617 2.320 30 10 KEEE biogenic Cc1cc(C)c(C#N)c(SC2=C(N3C[C@@H](C)O[C@H](C)C3)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2=O)n1 526694790 OJKVNCFFWYZBGN-HZPDHXFCSA-N 527.628 2.204 30 10 KEEE CCCC[C@H](NC(=O)[C@H](C)NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@]21C)C(=O)O 607737242 UPGNPFVWNGZMBG-IUYWADPTSA-N 646.778 2.377 30 10 KEEE N#Cc1ccccc1NC(=O)[C@H](CO)NC(=O)c1cc(-c2ccc(Cl)cc2)n([C@H]2CCS(=O)(=O)C2)n1 1866636500 UIHGVLUMRDGQPV-RXVVDRJESA-N 527.990 2.164 30 10 KEEE C=CCOc1cn(CCc2ccc(S(N)(=O)=O)cc2)c(CN2CCN(c3ccccn3)CC2)cc1=O 1870387394 CFUVRRLRNCHIAL-UHFFFAOYSA-N 509.632 2.020 30 10 KEEE CC(C)(C)OC(=O)N[C@]1(CO)CCCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282851376 ATBGLIKHZWICJT-OAQYLSRUSA-N 502.464 2.088 30 10 KEEE CC(C)(C)OC(=O)N1CCO[C@](C)(CNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282851919 JCONRQIPBSPTFS-OAQYLSRUSA-N 502.464 2.352 30 10 KEEE CCCOC(=O)CSc1nnc(CCOC)n1N=Cc1ccc(OCCN2CCOCC2)c(OC)c1 2331312561 KXKCQPUVCMKLHJ-UHFFFAOYSA-N 521.640 2.114 30 10 KEEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC[C@H]1CS(=O)(=O)c1ncc(B2OC(C)(C)C(C)(C)O2)cn1 208083799 AZVCLKVAIXREAU-PMACEKPBSA-N 566.530 2.480 30 10 KEEE CCOC(=O)c1sc(NC(=O)CSc2nnc(N/N=C/c3c(C)nn(CCO)c3C)[nH]2)c(C#N)c1C 253575865 VDAYPMZFOOMDSS-NUGSKGIGSA-N 531.624 2.205 30 10 KEEE CCOC(=O)[C@@H]1CCCN(c2c(/C=C3\SC(=S)N([C@@H]4CCS(=O)(=O)C4)C3=O)c(C)c(C#N)c(=O)n2CC)C1 1772723079 KCUKFAPYNUZSAJ-ZNDKUSCYSA-N 578.738 2.216 30 10 KEEE CC[C@@H](NC(=O)c1ccc(N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1ccccc1C#N 1866909610 SLRPDVRSRHTYAE-DHIUTWEWSA-N 509.632 2.014 30 10 KEEE NC(=O)CSc1nnc(COc2cc(F)ccc2F)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874261807 TTXVEYLVEUMIKE-KTZMUZOWSA-N 506.447 2.274 30 10 KEEE COC(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)N2CC[C@@H](Oc3cc(C#N)ccn3)C2)cc1 1891768082 AGCXROLZPBNBKD-TZIWHRDSSA-N 513.576 2.355 30 10 KEEE CCOC(=O)C1=C(C)N=c2sc(=C3C(=O)N(OC(C)=O)c4ccccc43)c(=O)n2[C@H]1c1ccc(C)cc1 254630664 LLVITBJLWCNIGG-QFIPXVFZSA-N 517.563 2.302 30 10 KEEE CC[C@@H]1OC(=O)[C@H](C)[C@H](O)[C@@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@H](C)C(=O)/C(C)=C/[C@@]1(C)O 575232088 GVPDZXPAAWSLFA-BSYZURRXSA-N 571.752 2.464 30 10 KEEE CC(=O)O[C@@H](C[C@@H]1[C@H](C)OC(=O)[C@@H]1C)[C@@](C)(O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@H]4C[C@H](O)[C@@H](O)C[C@@]4(C)[C@@H]3CC[C@@]12C 1565536570 GFPSWBAAJFSDOH-UCCPWFJRSA-N 562.700 2.461 30 10 KEEE Cc1cc(C(=O)N2CCS(=O)(=O)CCN2C(=O)OC(C)(C)C)c(B2OC(C)(C)C(C)(C)O2)s1 2282003335 ALAVHRHXFDTIHH-UHFFFAOYSA-N 500.448 2.378 30 10 KEEE Cc1nn(-c2ccccc2)c(N(C)C)c1/C=N/Nc1nnc(SCC(=O)NCc2ccccc2)n1N 253562459 DHJGRZYVSRVREW-JFLMPSFJSA-N 504.624 2.407 30 10 KEEE 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](C=C[C@]34CO4)[C@@H]2C)C(=O)N1[C@@H]1CC[C@H](O)[C@@H](C)O1 254145193 KVTPRMVXYZKLIG-HDMNWBQPSA-N 600.709 2.460 30 10 KEEE biogenic Nc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc3c(c2)OCCO3)c1 1862561578 QYWIIFYAWVZYEF-HSZRJFAPSA-N 521.551 2.466 30 10 KEEE C#CCNC(=O)CN1C(=O)c2c(I)c(I)c(I)c(I)c2C1=O 1865894395 CRCKSAYDMJLYMN-UHFFFAOYSA-N 745.818 2.450 30 10 KEEE CC(C)N1C(=O)CS[C@@H](C(=O)NCc2cccc(S(=O)(=O)N3CCOCC3)c2)[C@@H]1c1ccc(C#N)cc1 1892337962 KSIAJYVAIYGUDZ-LOSJGSFVSA-N 542.683 2.289 30 10 KEEE CC(C)(C)OC(=O)N1C[C@@H](F)C[C@H](NS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C1 2282493617 UTIVYDRWISNNJD-KBPBESRZSA-N 505.443 2.209 30 10 KEEE CN(C)CCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1ccc(Cl)cc1 2296113924 DVZDRFUMCKHWHX-JOCHJYFZSA-N 534.034 2.344 30 10 KEEE C=CCOC(=O)[C@H]1O[C@@H](OC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)[C@@H](O)[C@@H](O)[C@@H]1O 98088096 WNQJKISLWOVAQH-DDTUGOMQSA-N 512.342 2.360 30 10 KEEE C=CCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21 101068199 DVMWRCSXLRJSPT-JGCGQSQUSA-N 620.728 2.459 30 10 KEEE COC(=O)c1ccc([C@H]2/C(=C(/O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCN2CCOCC2)cc1 103109902 GVGNSIMXIZLDJE-HHUUSFLGSA-N 504.543 2.183 30 10 KEEE Cn1c(=O)c2[nH]c(Sc3nnc(N/N=C/c4ccccc4OCc4ccccc4)[nH]3)nc2n(C)c1=O 105380454 KQARMQODMASZEX-WYMPLXKRSA-N 503.548 2.255 30 10 KEEE C=CCCCCCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCCCC=C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O 255975139 GUIXTMWWAGIILB-SKZHTXTDSA-N 813.054 2.024 30 10 KEEE CSCC[C@H](NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)N1CCN(c2ncccn2)CC1 1868782899 MPCISRBIUMCMJP-SFTDATJTSA-N 527.720 2.401 30 10 KEEE C=CCN(CC=C)c1nc(NC(=O)[C@@H](CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)n(C(C)(C)C)n1 1870000056 FBMWYGSEOKCOGH-LJQANCHMSA-N 528.635 2.250 30 10 KEEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccc(C(=O)OCC)cc2)cn1CCOCCO 1870703902 BUFGYSVZZDFBDV-UHFFFAOYSA-N 513.591 2.225 30 10 KEEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)[C@H]3SCC(=O)N(C4CC4)[C@@H]3c3cccnc3)CC2)CC1 1890448381 UMZPDPNGRXTVAV-IZLXSDGUSA-N 539.746 2.266 30 10 KEEE CO[C@@H]1C[C@H](CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)N(C(=O)OC(C)(C)C)C1 2282333710 RTLPFZINQBAHJQ-HUUCEWRRSA-N 502.464 2.350 30 10 KEEE CC(C)(C)OC(=O)N1CCN([S@@](C)(=O)=NC(=O)c2ncsc2B2OC(C)(C)C(C)(C)O2)CC1 2282527189 ZLICUHSBDXNMGS-XIFFEERXSA-N 500.452 2.148 30 10 KEEE COC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282865373 SREBQZPGQWVGQM-HNNXBMFYSA-N 502.464 2.304 30 10 KEEE N#CCCOC[C@@H]1O[C@H](O[C@]2(COCCC#N)O[C@@H](COCCC#N)[C@@H](OCCC#N)[C@@H]2OCCC#N)[C@@H](OCCC#N)[C@H](OCCC#N)[C@H]1OCCC#N 257618753 XCKPLVGWGCWOMD-VXNBIVPTSA-N 766.809 2.108 30 10 KEEE COc1cc(/C=N/n2c(CNC(C)=O)nnc2SCC(=O)Nc2ccc(F)cc2)cc(OC)c1O 1874431877 CFFALBBSMYPUBX-KIBLKLHPSA-N 502.528 2.389 30 10 KEEE CC1(C)OB(c2cnc(CNS(=O)(=O)CCCCCN3C(=O)c4ccccc4C3=O)s2)OC1(C)C 2089784580 LKINRMXDPMZRRW-UHFFFAOYSA-N 519.454 2.328 30 10 KEEE CC(C)(C)OC(=O)N1C[C@@H]2OCCN(S(=O)(=O)c3ccc(B4OC(C)(C)C(C)(C)O4)s3)[C@@H]2C1 2282336998 ISGAABIVZIATBN-CABCVRRESA-N 500.448 2.056 30 10 KEEE CC1(C)OB(c2ccc(S(=O)(=O)N[C@H]3COCCN(C(=O)OCc4ccccc4)C3)cc2)OC1(C)C 2282860165 WNRLXZLKESVFFJ-OAQYLSRUSA-N 516.425 2.302 30 10 KEEE COc1ccc(OC[C@H](O)Cn2c(N/N=C\c3cc(Br)ccc3OC)nc3c2c(=O)n(C)c(=O)n3C)cc1 105638678 YZMUSORDNQWFFN-DXOYIPFMSA-N 587.431 2.099 30 10 KEEE COC(=O)[C@]12Oc3cc(C)c(-c4c(C)cc5c(c4O)C(=O)C4=C(O)CC[C@H](O)[C@]4(C(=O)OC)O5)c(O)c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c1ccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n[nH]2)cc1OC 1084352367 ACENSYBSRIKGDN-UHFFFAOYSA-N 561.646 2.020 30 10 KEEE COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)cc1O 1862609725 UHHVSYDWMMPKBC-XMMPIXPASA-N 510.543 2.473 30 10 KEEE CCN(CC)CCNC(=O)COc1cn(CCO)c(CSc2nc(C)c(C)c(C)c2C#N)cc1=O 1870291240 RRPIBISUQBEDKY-UHFFFAOYSA-N 501.653 2.162 30 10 KEEE CCCCCCCCNC(=O)C1CCN(C(=O)[C@H]2CC(=O)N(Cc3ccc(S(N)(=O)=O)cc3)C2)CC1 1872927203 WPRRGGSQYLCHPJ-QFIPXVFZSA-N 520.696 2.398 30 10 KEEE CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]3CC=C4[C@H](C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C 2069666998 VDBSGEAWBANKNK-KPHYTCHDSA-N 706.870 2.145 30 10 KEEE N#Cc1cc(I)c(OC[C@H](O)CCN2C(=O)c3ccccc3C2=O)c([N+](=O)[O-])c1 2226092334 SJHWFILNXVNXSM-GFCCVEGCSA-N 507.240 2.497 30 10 KEEE COc1ccc(CCNC(=O)CSc2n[nH]c(N/N=C/c3cc(OC)c(O)cc3[N+](=O)[O-])n2)cc1 59040085 PJAJHMIBQQLFHM-FOKLQQMPSA-N 501.525 2.333 30 10 KEEE COC1=CC(Br)=C(Br)/C(=C\NNc2nc(N3CCCC3)nc(N3CCOCC3)n2)C1=O 135998822 KTOIMTGPMMHRHE-VAWYXSNFSA-N 557.247 2.223 30 10 KEEE 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(N)=O)C(=O)O)C(C)C)CC[C@@]4(C)[C@@H]3CC[C@]21C 1565536529 ABINSSSHOUBAOH-HMNAJVIZSA-N 598.741 2.272 30 10 KEEE CN1CCN(S(=O)(=O)c2cccc(C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)Nc3cccc(C#N)c3)c2)CC1 1866592290 CHUUKRPMWWZNDQ-SANMLTNESA-N 547.637 2.180 30 10 KEEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2nccs2)cn1CCN1C(=O)CSC1=O 1870504928 VXVOXKRBDJXIBW-UHFFFAOYSA-N 503.606 2.192 30 10 KEEE CN1CCN(CC#CCOC2CCN(C(=O)[C@@H]3CCCCN3S(=O)(=O)c3ccc(Cl)s3)CC2)CC1 1890797490 ZCXAHHGTKXDIFW-NRFANRHFSA-N 543.155 2.203 30 10 KEEE C[C@H](NC(=O)OC(C)(C)C)[C@@H]1CN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CCO1 2282346007 SOMWSSIDQOAWJG-GJZGRUSLSA-N 502.464 2.350 30 10 KEEE CC(C)N1C[C@@H](c2nnc(SCC(=O)Nc3nccs3)n2N=Cc2ccc(O)cc2O)CC1=O 2329021200 FCRMQMNEWSYKAA-AWEZNQCLSA-N 501.594 2.483 30 10 KEEE O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21)NCCCCCC(=O)Oc1ccc(CC(=O)ON2C(=O)CCC2=O)cc1 72399436 XOQZGRUKPCANAL-BUEREQSYSA-N 588.683 2.144 30 10 KEEE in-vitro COc1ccccc1N1C(=O)[C@](NS(=O)(=O)c2nnc(N)s2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O 100681683 CJTOKCUHLIRQGI-IBGZPJMESA-N 531.538 2.398 30 10 KEEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)[nH]2)cc([N+](=O)[O-])c1O 104443533 VOXTXJYWPKDLGV-FSJBWODESA-N 576.617 2.388 30 10 KEEE COC(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3cc(OC)c(O)cc3[N+](=O)[O-])n2)cc1 1084600648 TWHLIANKMCLEPY-UHFFFAOYSA-N 501.481 2.391 30 10 KEEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCNC(C)=O)=C(N)Oc2c1c(CC)nn2-c1ccccn1 1864326993 NOWSYFLDKPMUBW-QFIPXVFZSA-N 502.575 2.341 30 10 KEEE C=CCn1cc(OCCCN2C(=O)c3ccccc3C2=O)c(=O)cc1CN1CCN(C(=O)OCC)CC1 1870375563 BQZZIWTUJLAYJG-UHFFFAOYSA-N 508.575 2.374 30 10 KEEE COC(=O)c1ccc(/C=N/n2c(SCC(N)=O)nnc2[C@H]2CC(=O)N(c3ccc(OC)cc3)C2)cc1 1874198934 AVWPARRQDDTBLN-FLKNIFQJSA-N 508.560 2.053 30 10 KEEE CC(C)(C)OC(=O)N[C@@H]1COC[C@@H]1NS(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1 2282503594 CEJLLYLOVWQKGG-CVEARBPZSA-N 502.826 2.210 30 10 KEEE COc1cc(Br)cc(C=NNc2cnn([C@H]3CCS(=O)(=O)C3)c(=O)c2Cl)c1OC 2322617109 YBFIEWSFEHMPNW-LBPRGKRZSA-N 505.778 2.482 30 10 KEEE CCN(CC)C(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1ccc(O)c([N+](=O)[O-])c1 1874335617 UCMRCMUFPCCHAZ-BRUSPLQXSA-N 503.585 2.459 30 10 KEEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)[C@@H]1c1ccc(C#N)cc1 1892337699 SZJRKPARWQANIJ-ZEQRLZLVSA-N 512.657 2.485 30 10 KEEE Cc1cc(S(=O)(=O)N[C@@H]2CCN(C(=O)OC(C)(C)C)C[C@@H]2O)sc1B1OC(C)(C)C(C)(C)O1 2282834023 ODUHSZAMLUZITH-CABCVRRESA-N 502.464 2.004 30 10 KEEE CC(C)(C)OC(=O)N1C[C@@H]2OCCN(S(=O)(=O)c3sccc3B3OC(C)(C)C(C)(C)O3)[C@H]2C1 2282847576 AWDQHNNPESDBBR-HOTGVXAUSA-N 500.448 2.056 30 10 KEEE COc1ccc(NS(=O)(=O)CCCN2C(=O)c3ccccc3C2=O)cc1B1OC(C)(C)C(C)(C)O1 2339755452 ABGCXFYTALVCKB-UHFFFAOYSA-N 500.382 2.422 30 10 KEEE C#CCNC(=O)c1ccc2oc(N3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)nc2c1 248031653 XURAOMHKWQSZRP-UHFFFAOYSA-N 503.378 2.464 30 10 KEEE C=CCn1nc(C)c(C=NNc2nc(SCC(=O)N3CCN(Cc4nnc(C(C)C)o4)CC3)n[nH]2)c1C 1084053280 MCALARAGNZQJDJ-UHFFFAOYSA-N 527.659 2.193 30 10 KEEE Cc1nnc(CN2CCCN(C(=O)CSc3nnc(NN=Cc4cccc5ccccc45)n3N)CC2)o1 1084212221 QPQVZSRPMCPIOU-UHFFFAOYSA-N 520.623 2.109 30 10 KEEE C=CCn1cc(OCC(=O)OCCOc2ccccc2)c(=O)cc1CNc1ccc(S(N)(=O)=O)cc1 1871233248 GPQIXSRJAMPFGI-UHFFFAOYSA-N 513.572 2.295 30 10 KEEE CC(C)(C)OC(=O)N1C[C@@H]2OCCN(S(=O)(=O)c3cc(B4OC(C)(C)C(C)(C)O4)cs3)[C@@H]2C1 2282853926 LDQHMDGWPBMIPF-CVEARBPZSA-N 500.448 2.056 30 10 KEEE COc1cc(C=NNc2nnc(SCCC(=O)Nc3cccc([N+](=O)[O-])c3)n2N)cc(OC)c1OC 1084304148 UVSNIWFVGIWUSH-UHFFFAOYSA-N 516.540 2.493 30 10 KEEE CC(=O)O[C@@H](C[C@@H]1[C@H](C)OC(=O)[C@@H]1C)[C@@](C)(O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@H]4C[C@H](O)[C@@H](O)C[C@@]4(C)[C@H]3CC[C@@]12C 1565536569 GFPSWBAAJFSDOH-ORPYWAONSA-N 562.700 2.461 30 10 KEEE C=CCN(CC=C)C(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(OC(=O)c2ccccc2)cc1 1865728553 HDYSVYMOJJPRIO-OAQYLSRUSA-N 528.565 2.198 30 10 KEEE C#CCOc1cn(CCc2ccc(S(N)(=O)=O)cc2)c(CNc2ccc(OC)c([N+](=O)[O-])c2)cc1=O 1871008851 QIOYSDPHCYEWQC-UHFFFAOYSA-N 512.544 2.279 30 10 KEEE CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C=O)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@H]5CC[C@]43C)[C@H]2C1 2080447243 IOSPNHQLFCBFTR-MMODBTFVSA-N 808.959 2.152 30 10 KEEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)Nc3cc(S(N)(=O)=O)ccc3O)C(=O)[C@@]12C 2297628918 RWGIIYWJLYEDFK-DEOSSOPVSA-N 514.512 2.034 30 10 KEEE N#Cc1nc(-c2cccs2)oc1N1CCC(C(=O)N2CCN(c3ccc(N4CCOCC4)nn3)CC2)CC1 1891609223 RTMTZBPUHJLUTD-UHFFFAOYSA-N 534.646 2.467 30 10 KEEE CC(C)(C)OC(=O)N1CC(CCO)(NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2282306988 VTGGDOHRFYSYSK-UHFFFAOYSA-N 522.882 2.351 30 10 KEEE CC(C)(C)OC(=O)NC[C@@]1(O)CCCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282341587 VBIUPFSCYPUFBV-NRFANRHFSA-N 502.464 2.088 30 10 KEEE COc1ccc(C=NNc2cnn([C@@H]3CCS(=O)(=O)C3)c(=O)c2Br)c(Br)c1O 2322660193 WXOGMXOFAKSOJN-SNVBAGLBSA-N 536.202 2.288 30 10 KEEE COc1cc(CNC(=O)CSc2nnc(N/N=C/c3c(C)nn(C(C)C)c3C)n2N)cc(OC)c1 20911398 HQJQFBXSBWJGNB-OPEKNORGSA-N 501.617 2.258 30 10 KEEE COCCN1C(=O)C(O)=C(C(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)[C@]12C(=O)N(C)c1ccccc12 101075534 YIERVZMMCMCNJW-HHHXNRCGSA-N 539.610 2.217 30 10 KEEE COC(=O)c1ccc(C=NNc2nnc(SCC(=O)Nc3sc4c(c3C(=O)OC)CCC4)n2N)cc1 1083946088 QPEOMLDIHYFBLU-UHFFFAOYSA-N 529.604 2.292 30 10 KEEE COc1cc(C=NNc2nnc(SCCC(=O)Nc3ccc4c(c3)OCCO4)n2N)cc(OC)c1OC 1084195393 OGIZHIZYAGOVBC-UHFFFAOYSA-N 529.579 2.356 30 10 KEEE COc1cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)ccc1OCCN1CCOCC1 1863932265 MJKJRESERIZNCQ-NDEPHWFRSA-N 622.700 2.414 30 10 KEEE CCN1CCN(CC#CCOC2CCN(C(=O)C3CN(c4nc5cc(OC)ccc5s4)C3)CC2)CC1 1890730565 CVOJFRZHIJYFKV-UHFFFAOYSA-N 511.692 2.390 30 10 KEEE COC(=O)[C@]1(O)C2=C(C(=O)[C@H](C)C[C@H](C)C/C(C)=C/[C@H](C)CC[C@H]3O[C@H]2[C@H](C)[C@H](O)[C@@H]3C)[C@H](O)C(=O)[C@@]1(C)O 2060542162 LLGFOLGDQFBWGQ-JRRJGINLSA-N 550.689 2.280 30 10 KEEE C=CCO[C@H]1[C@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@H](O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](COCc2ccccc2)O[C@@H](OC)[C@@H]1NC(C)=O 77302529 AKMNBGCBZAVJTF-MMBRVRMOSA-N 701.766 2.202 30 10 KEEE in-vitro 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@@]1(C)O 575231575 KYTWXIARANQMCA-AZQSHHEFSA-N 748.952 2.047 30 10 KEEE C=CCn1cc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n[nH]2)cn1 1084125954 VIGBYCGDUDQDJX-UHFFFAOYSA-N 515.625 2.149 30 10 KEEE N#Cc1ccc(COc2cn(CCc3ccc(S(N)(=O)=O)cc3)c(CN3CCOCC3)cc2=O)cc1 1870350602 NQHYDXQMNGYKAA-UHFFFAOYSA-N 508.600 2.021 30 10 KEEE CC(C)(C)OC(=O)NCCc1nnc(NS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)o1 2282872146 RIDRKGDKUUTGDV-UHFFFAOYSA-N 500.408 2.298 30 10 KEEE CCNS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3cc(OC)c(OC)c(OC)c3)[nH]2)cc1 104455464 SUUYNKJEXKONKZ-FSJBWODESA-N 549.635 2.306 30 10 KEEE CCCCCCCCCCCC(=O)Nc1ccc2c(c1)C(=O)O[C@]21c2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2Oc2cc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc21 256930340 SLIWIQKBDGZFQR-FAEFRFEXSA-N 853.915 2.471 30 10 KEEE COc1ccc(/C=N\Nc2nc3c(c(O)nc(=O)n3C)n2C[C@H](O)COc2ccccc2Cl)cc1OC 606630252 OSHHAJTXZROBHU-NIIRKXTKSA-N 528.953 2.392 30 10 KEEE CC(C)(C)OC(=O)NCc1nc(=NS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)s[nH]1 2267722976 LZZXXZGIXRYJIR-UHFFFAOYSA-N 502.449 2.146 30 10 KEEE Cn1cc(B2OC(C)(C)C(C)(C)O2)c(S(=O)(=O)NC[C@H]2CN(C(=O)OC(C)(C)C)CCN2Cc2ccccc2)n1 2282833296 WWYLPIQQTJAILM-NRFANRHFSA-N 575.541 2.119 30 10 KEEE Cc1nn(CCO)c(C)c1/C=N/Nc1nnc(SCC(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)[nH]1 253571545 PCNGWZXIJGWSRG-DNTJNYDQSA-N 516.569 2.305 30 10 KEEE C/C(=C\[C@H](O)[C@@H]1OC1(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[C@]12C 257506979 OUICDHFBMJCDTL-JFUHGMFBSA-N 652.866 2.283 30 10 KEEE endogenous,in-man COc1cc(OC)cc(-n2nnc(C#N)c2NC(=O)[C@@H]2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2)c1 1870148953 FKXKVAYKZRURLJ-QGZVFWFLSA-N 520.546 2.203 30 10 KEEE COc1cc(/C=N/n2cnnc2SCC(=O)Nc2nccs2)ccc1OCCN1CCOCC1 1874537772 VYQYFCJYEDUALC-ZMOGYAJESA-N 503.610 2.067 30 10 KEEE CC(C)(O)CCC(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3C(=O)C=C4[C@H](C[C@H](O)[C@H](O)C4(C)C)[C@]3(C)C(=O)C[C@@]12C 2080446992 CEXXNUWIPXZZMB-QLMLTIDDSA-N 534.690 2.123 30 10 KEEE CC(C)(C)OC(=O)N[C@H]1CC[S@](=O)(=NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1 2282353403 HKHVVZHANOAKAT-MWOWJKGTSA-N 500.448 2.440 30 10 KEEE COc1cc(CN(/C(O)=N/S(=O)(=O)c2ccc(C)cc2)[C@H]2CCS(=O)(=O)C2)cc(OC)c1OC 39915148 FFJDNEGQPNTYJO-KRWDZBQOSA-N 512.606 2.313 30 10 KEEE C=CCOC(=O)C1=C(C)N=c2sc(=C3C(=O)N(C(C)=O)c4ccccc43)c(=O)n2[C@H]1c1ccc(OC)cc1 254486766 OIDRRZGSRQOKCB-QHCPKHFHSA-N 529.574 2.236 30 10 KEEE C=CCOC(=O)C1=C(C)N=c2sc(=C3C(=O)N(C)c4ccccc43)c(=O)n2[C@H]1c1ccc(OC)cc1 254822828 OQVIMCAJDAKPPI-QFIPXVFZSA-N 501.564 2.320 30 10 KEEE COc1cc(C=NNc2nc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n[nH]2)cc([N+](=O)[O-])c1O 1084030113 OSJXGGWWTPPYCO-UHFFFAOYSA-N 606.643 2.015 30 10 KEEE C[C@@]12CC/C(=N/OCC(=O)N[C@H](Cc3ccccc3)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 1565536083 KLVFPBQMCBMXDO-XOVQBWIFSA-N 582.694 2.397 30 10 KEEE CC(=O)Oc1ccc(C[C@@H](NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)C(=O)N(CCN)C(C)=O)cc1 1868796363 UHLUMVCPAAFMHS-DNQXCXABSA-N 539.658 2.011 30 10 KEEE CCN=c1nc(N2CCN(C(=O)[C@@H]3SCC(=O)N(C(C)C)[C@@H]3c3ccc(C#N)cc3)CC2)cc(C)[nH]1 1890608904 GGRRPPCZBZCDEX-DNQXCXABSA-N 507.664 2.253 30 10 KEEE CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1O[C@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1 1903860459 RWWYLEGWBNMMLJ-SMWPHEBNSA-N 602.585 2.312 30 10 KEEE CC1(C)OB(c2cncc(S(=O)(=O)N[C@@H]3CCCN(C(=O)OCc4ccccc4)C3)c2)OC1(C)C 2267719678 FAOXXLQGGQCKGU-HXUWFJFHSA-N 501.414 2.460 30 10 KEEE CC(C)(C)OC(=O)N1CC([S@@](C)(=O)=NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1 2282333602 QQUKTMLNKRXVDR-JGCGQSQUSA-N 500.448 2.392 30 10 KEEE CC(C)(C)OC(=O)NC[C@H](CO)NS(=O)(=O)c1c(Cl)cc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2282413643 HUUBWFQNWGJVSV-CYBMUJFWSA-N 525.260 2.457 30 10 KEEE COC(=O)c1ccc([C@@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)cc1 2296564534 HCWMIKKUSIOJFV-XMMPIXPASA-N 522.554 2.388 30 10 KEEE CCOc1cc([C@H]2/C(=C(/O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCOC)ccc1O 102625219 GEIHMVUXKRZXRF-AGGMBTAESA-N 504.561 2.109 30 10 KEEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCNC=O)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1C 1863904306 SRGZVIGUIJKDSJ-HHHXNRCGSA-N 567.639 2.438 30 10 KEEE COC(=O)c1[nH]n(-c2ccc(C#N)cc2)c(=O)c1CCOC(=O)[C@@H](Cc1c[nH]c2cc(F)ccc12)NC(C)=O 2087921631 MQUFTMPVGBSZLP-HSZRJFAPSA-N 533.516 2.277 30 10 KEEE CCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(CCC#N)CCC#N)cc3)c2C(N)=O)C1 8880954 FNKYRQLUZZZVOY-UHFFFAOYSA-N 514.633 2.295 30 10 KEEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc([N+](=O)[O-])cc1 1863966466 RPTSZSAEMDZWLX-JOCHJYFZSA-N 540.485 2.185 30 10 KEEE C=CCn1cc(OCC(=O)Nc2nc(C)c(C(=O)OCC(C)C)s2)c(=O)cc1CN1CCOCC1 1870325333 UNJFSGAXDXSFAJ-UHFFFAOYSA-N 504.609 2.462 30 10 KEEE COc1ccccc1Oc1ccc(S(=O)(=O)N[C@H](C)C(=O)N(C)C2CN(c3nccnc3C#N)C2)cc1 1892198948 HZYRGXMSLGWMCG-QGZVFWFLSA-N 522.587 2.163 30 10 KEEE CCCCCCCCCC(=O)O[C@@H]1[C@@H](O[C@]2(CO)O[C@@H](CO)[C@H](O)[C@@H]2OC(=O)CC(C)C)O[C@H](CO)[C@H](OC(=O)C(C)C)[C@H]1OC(=O)C(C)C 2040075272 LOTLMZWGLBOKFL-GGMYEGJYSA-N 720.850 2.307 30 10 KEEE CC1(C)OB(c2scnc2CS(=O)(=O)N[C@H]2CC[C@H]2NC(=O)OCc2ccccc2)OC1(C)C 2255795967 ZKOKRHNWPHIHDH-SJORKVTESA-N 507.443 2.319 30 10 KEEE CCNS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(N/N=C(/C)c3ccc4c(c3)OCO4)n2)cc1 21079413 BBLNJZINYMCZTP-MXAYSNPKSA-N 517.593 2.399 30 10 KEEE CCc1nnc(CN(CC)C(=O)CSc2nnc(N/N=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[nH]2)o1 253575021 UCWFESKCWCEEDJ-UFWORHAWSA-N 504.489 2.153 30 10 KEEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)n1N 253577527 XDYWRPYXQXIUOZ-JFLMPSFJSA-N 577.631 2.408 30 10 KEEE 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\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O 2069406998 RXZBMPWDPOLZGW-JHBXRXIUSA-N 837.058 2.210 30 10 KEEE CO[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1NS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282501249 UXFXFMAPGFLJIS-JKSUJKDBSA-N 502.464 2.101 30 10 KEEE O=c1c(Br)c(NN=Cc2cc(Br)ccc2O)cnn1[C@H]1CCS(=O)(=O)C1 2322659918 FUAUCVSIZPRGDN-NSHDSACASA-N 506.176 2.280 30 10 KEEE CC(=O)O[C@@]1(C(=O)COC(=O)CCC(=O)N[C@H](CO)C(=O)O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]21C 1565537223 BKCAFXZIJWHGQX-YVZYTEJFSA-N 575.655 2.274 30 10 KEEE CC(=O)Nc1ccc(-n2nnc(C#N)c2NC(=O)CCCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1 1870155311 GVGZNXPRGNZPQZ-UHFFFAOYSA-N 502.447 2.020 30 10 KEEE C=CCN(CC=C)c1nc(=NCc2ccc(OC)c(OC)c2)[nH]c(=Nc2ccc3c(c2)C(=O)N(C)C3=O)[nH]1 1871630947 JQJVOFKFOHYXAE-UHFFFAOYSA-N 515.574 2.493 30 10 KEEE Cn1cc(B2OC(C)(C)C(C)(C)O2)c(S(=O)(=O)N2CCC[C@H](CNC(=O)OCc3ccccc3)C2)n1 2282847112 UHXIMPIINASZSV-LJQANCHMSA-N 518.445 2.046 30 10 KEEE COCCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccc(F)cc1 2297746420 RNLHGPNOCFPVCB-QFIPXVFZSA-N 518.563 2.305 30 10 KEEE CCCCCCCCCCCCCC=C[C@H](O)[C@@H](CO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O)NC(=O)CCCCCCC 2333242427 JUCWRRXMPGRQOG-GPWKDJGRSA-N 749.980 2.091 30 10 KEEE CC(=O)OC[C@H](OC(C)=O)[C@H]1OC(=O)C(=N\Nc2ccc([N+](=O)[O-])cc2)/C1=N\Nc1ccc([N+](=O)[O-])cc1 101570499 WJENUNQQKHBGQA-STEJUNKWSA-N 528.434 2.159 30 10 KEEE 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 204865586 TXULIULIOAJMFT-QGZVFWFLSA-N 552.503 2.091 30 10 KEEE CCCCCCCCCCCCOC[C@H](O)C[N@+](C)(CCO)CCC[N@@+](C)(CCO)CCC[N+](C)(CCO)CCO 256078353 DKQKOHGIVPXDAL-QDHDVKAFSA-N 594.943 2.374 30 10 KEEE CC(=O)Nc1ccc(C)c(-n2nnc(C#N)c2NC(=O)CCCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1 1870155238 CTYIKXCHRGWMGS-UHFFFAOYSA-N 516.474 2.329 30 10 KEEE CO[C@H]1C=CC=C(C)C(=O)NC2=CC(=O)C=C(C2=O)[C@H](OC)[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)C=C(C)[C@H]1OC(=N)O 2085295754 DWFFHRSGCPBMKD-MXFOUTRQSA-N 560.644 2.473 30 10 KEEE COc1cc(C=Nn2cnnc2SCC(=O)Nc2nccs2)ccc1OCCN1CCOCC1 2321270416 VYQYFCJYEDUALC-UHFFFAOYSA-N 503.610 2.067 30 10 KEEE CC(C)(C)OC(=O)N[C@@H](CS(C)(=O)=O)C(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1 2369892541 PLACKHRQGHIGTG-ZDUSSCGKSA-N 522.882 2.255 30 10 KEEE COc1ccc(CCN2C(=O)/C(=C/c3c(C)c(C#N)c(=O)n(C)c3N3CCN(CCO)CC3)SC2=S)cc1 100912964 QDHJWZBLOLWOLF-KQWNVCNZSA-N 553.710 2.132 30 10 KEEE C/C(=N\Nc1nnc(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)[nH]1)c1ccc(N)cc1 104444195 OVGPUCNCSGNXJX-JVWAILMASA-N 544.663 2.365 30 10 KEEE Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](CO)NC(=O)C3CCN([C@H](C#N)c4cccs4)CC3)cc2)n1 1866866193 FRBPVFCUIQBGQZ-FGZHOGPDSA-N 583.696 2.040 30 10 KEEE C=CCN(CC=C)C(=O)[C@@H](Cc1ccc(OC(C)=O)cc1)NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1 1868597370 RMAOAKZPVCMRRZ-HHHXNRCGSA-N 568.696 2.090 30 10 KEEE C/C(=N\Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)[nH]1)c1cccs1 104442731 LCCFZWQQWLXGOS-BUVRLJJBSA-N 534.693 2.369 30 10 KEEE CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)NC[C@@H]1CCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 208085569 COFPXKILUFCHQP-PKOBYXMFSA-N 503.453 2.268 30 10 KEEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)/C(=C\Nc3ccc(N(CC(N)=O)S(C)(=O)=O)cc3)C(=O)C[C@H]1C)C2=O 1615247001 QGIAOUNTTCANBS-ZTCZATSASA-N 592.026 2.096 30 10 KEEE N#Cc1cccc(NC(=O)NS(=O)(=O)c2ccc(CCNC(=O)CNC(=O)c3ccccc3)cc2)c1 1858995119 FJALCHLALBEEAX-UHFFFAOYSA-N 505.556 2.157 30 10 KEEE COc1cc(C)c(C)cc1S(=O)(=O)Nc1c(C#N)nnn1Cc1cc([N+](=O)[O-])cc2c1OCOC2 1870097705 SGIZQKAWEUWVNQ-UHFFFAOYSA-N 500.493 2.399 30 10 KEEE C=CCn1cc(OCC(=O)Nc2ccc(I)cc2)c(=O)cc1CN(CC)CCO 1870597377 YTXSPLIKYRTXAY-UHFFFAOYSA-N 511.360 2.471 30 10 KEEE CC(C)(C)OC(=O)N1CC(N(C2COC2)S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282343295 PIJOMUVVVJMORW-UHFFFAOYSA-N 500.448 2.056 30 10 KEEE CS[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1NS(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2282493295 VRXSTKPDONDFSS-DZGCQCFKSA-N 519.520 2.213 30 10 KEEE C[C@H](NC(=O)[C@@H](CS(C)(=O)=O)NC(=O)OC(C)(C)C)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2360584431 PPPJCXZOVLSTQD-DZGCQCFKSA-N 502.464 2.162 30 10 KEEE Oc1c(Br)cc(C=NNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1Br 252598922 DEQCEXOUDRDCGU-UHFFFAOYSA-N 543.220 2.221 30 10 KEEE Cc1cc(Cl)c2c(c1)[C@]1(N[C@H](CC(N)=O)[C@@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@@H]31)C(=O)N2 504184830 HPGWYRZQQCQUGN-TYFDWNEPSA-N 524.002 2.261 30 10 KEEE COc1ccccc1C=NNc1nc(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n[nH]1 1084294797 RBTNMUFYINITCM-UHFFFAOYSA-N 545.647 2.401 30 10 KEEE N#Cc1cccc(C(=O)NCc2ccc(S(=O)(=O)NC(=O)Oc3ccc4c(c3)OCC(=O)N4)cc2)c1 1858960268 OUTFMAHFDFNQHK-UHFFFAOYSA-N 506.496 2.296 30 10 KEEE COc1cc([C@@H]2C(C(=O)c3ccc(F)c(C)c3)=C(O)C(=O)N2CCO)ccc1OCCN1CCOCC1 1862514558 MQMPYBHEORFPRH-XMMPIXPASA-N 514.550 2.424 30 10 KEEE CCN=c1nc(N2CCN(C(=O)[C@H]3SCC(=O)N(C(C)C)[C@@H]3c3ccc(C#N)cc3)CC2)cc(C)[nH]1 1890608905 GGRRPPCZBZCDEX-RPWUZVMVSA-N 507.664 2.253 30 10 KEEE CO[C@H]1C[C@@H](C)CC2=C(NCCN(C)C)C(=O)C=C(NC(=O)C(C)=C/C=C\[C@@H](OC)[C@@H](OC(=N)O)/C(C)=C/[C@H](C)[C@H]1O)C2=O 2065322061 KUFRQPKVAWMTJO-LIWSMLENSA-N 616.756 2.327 30 10 KEEE N#CC1(CS(=O)(=O)Nc2c(I)ncnc2I)CCC1 2121029529 FXORJUYRKWYBKD-UHFFFAOYSA-N 504.091 2.121 30 10 KEEE CC1(C)OB(c2scnc2CS(=O)(=O)N[C@@H]2CCN(C(=O)OCc3ccccc3)C2)OC1(C)C 2255796700 VNTSZODFHPUZCZ-QGZVFWFLSA-N 507.443 2.273 30 10 KEEE Cc1ccc(OC[C@@H](O)Cn2c(N/N=C/c3cc(Br)ccc3O)nc3c2c(=O)[nH]c(=O)n3C)cc1 106747796 HEUXBITZTVMAOO-HWYIRHLISA-N 543.378 2.086 30 10 KEEE O=C(CCCCCNC(=O)CCCCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@@H]21)NCCCCCC(=O)ON1C(=O)CCC1=O 159224427 UIHQNXWSOQGALQ-GQIGMWPISA-N 680.869 2.349 30 10 KEEE COc1cc(C=NNc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1Oc1nc(N2CCOCC2)nc(N2CCOCC2)n1 254824639 NGMSADWUBFHKRZ-UHFFFAOYSA-N 632.730 2.177 30 10 KEEE CCOC(=O)[C@@H]1CCCN(c2nc(O)c3c(n2)NC(=O)[C@H](C#N)[C@H]3c2cc(OC)c(OC)c(OC)c2)C1 256032471 FBEBBLSARIRQIM-DDUZABMNSA-N 511.535 2.211 30 10 KEEE 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)NCCc1cnc[nH]1 1565537168 HMUZKWHPGFTJTQ-KAWFFHAUSA-N 555.672 2.195 30 10 KEEE CO[C@@H]1[C@@H](OC(C)=O)CC(=O)O[C@@H](C)C[C@H]2O[C@H]2C=CC(=O)[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](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@@H]1O 1848438305 FQVHOULQCKDUCY-UCDFDIJOSA-N 841.989 2.433 30 10 KEEE O=C(NC(=O)OCc1ccccc1)N/C(=N/[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OC(=O)c1ccccc1)NC(=O)OCc1ccccc1 1848438926 INKREKSBBRJVAZ-ZGFBMJKBSA-N 606.588 2.209 30 10 KEEE C[C@@H]1CCc2c(sc(NC(=O)COc3cccc4c3C(=O)N([C@@H]3CCC(=O)NC3=O)C4=O)c2C#N)C1 1865751152 JTVYQNUYCLNCEE-MLGOLLRUSA-N 506.540 2.163 30 10 KEEE CCOc1ccc(-n2nnc(C#N)c2NC(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1OCC 1870155411 LMPDXHGRTZSEIQ-UHFFFAOYSA-N 505.447 2.079 30 10 KEEE C=CCn1cc(OCC(=O)Nc2ccc(OC)cc2OC)c(=O)cc1CN1CCN(C(=O)OCC)CC1 1870391410 JYDNONGIJGHSOG-UHFFFAOYSA-N 514.579 2.343 30 10 KEEE C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](OC(=O)C[N+](C)(C)C)CC[C@]34C=O)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 2297727763 KFPMAYKBBLAZFX-KVDYAEIUSA-N 504.644 2.155 30 10 KEEE CC(C)(C)OC(=O)NCC[S@@](C)(=O)=NS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2267710169 OUWXRYKQDOBMSI-WJOKGBTCSA-N 508.493 2.500 30 10 KEEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCC(=O)NCCc3nc(C(C)C)no3)C(=O)[C@@]12C 2297591128 FWQOFYXNBFEBBX-MHZLTWQESA-N 538.557 2.024 30 10 KEEE C#CCOc1cn(CCN2C(=O)CSC2=O)c(CN2CCN(CC=Cc3ccccc3)CC2)cc1=O 2328938636 IRPFEDMOPFFZBD-UHFFFAOYSA-N 506.628 2.387 30 10 KEEE COc1ccc(/C=N/Nc2n[nH]c(SCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)cc1 104434774 SLAHWVVWFDNXAF-OEAKJJBVSA-N 531.620 2.011 30 10 KEEE 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 204868424 RCWVEPXGBNOHJW-QZTJIDSGSA-N 503.453 2.364 30 10 KEEE CCOC(=O)C1CCN(C(=O)C(/C=C2/C(=O)ONN2c2ccc(OC)cc2)=NC(=O)c2ccccc2)CC1 585673819 VADHCORWBWFGBS-GOSNTVTOSA-N 520.542 2.445 30 10 KEEE C=CCSC1=NC(=O)C2=c3ccccc3=N[C@@H](c3cc(OC)c(OC(C)=O)cc3Br)N2N1 588226108 IJXXYYHRJLWLSK-HXUWFJFHSA-N 515.389 2.445 30 10 KEEE N#CC(C(=O)N1CCOCC1)=c1sc(=Cc2ccccc2OCC(=O)Nc2ccccc2)c(=O)n1-c1ccccc1 1772724885 IFQKKYPEWRNBBR-UHFFFAOYSA-N 566.639 2.278 30 10 KEEE C=CCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(OCc2ccccc2)c(OCC)c1 1865722572 VFZNUTHFRRMOBX-NRFANRHFSA-N 518.570 2.059 30 10 KEEE CCN(CCO)Cc1cc(=O)c(OCC(=O)Nc2sc3c(c2C#N)CCC3)cn1CCCN(C)C 1870324470 LTDPQVRQBHALNE-UHFFFAOYSA-N 501.653 2.054 30 10 KEEE C=CCN(CC=C)C(=O)NS(=O)(=O)c1ccc(CCNC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)cc1 1858984563 XLBGYGAIVBUSLX-GOSISDBHSA-N 524.599 2.102 30 10 KEEE COCCNC(=O)COc1cn(CCCN(C)C)c(CSc2nc(C)c(C)c(C)c2C#N)cc1=O 1870288935 LRUIOCWFIKNRMJ-UHFFFAOYSA-N 501.653 2.426 30 10 KEEE CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@H]([C@H](C)O)OCC[C@H](C)[C@H](O)C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1 2058916256 NSFWWJIQIKBZMJ-LPBDGCQSSA-N 532.630 2.393 30 10 KEEE CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H](CC(N)=O)C(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C 2297639209 CESZBWDCEVHSEC-NSBMDYLRSA-N 517.623 2.087 30 10 KEEE CC(C)n1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)n2N)cn1 104460934 ZWHXNUIZEALSHN-LHSRNITLSA-N 560.710 2.367 30 10 KEEE CO[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@H](NC(=O)c2ccccc2)[C@H]1NC(=O)c1ccccc1 198688046 NTXRRNSAGDVEJX-JWJHGQTKSA-N 554.621 2.030 30 10 KEEE COc1ccc(C(C)=NNc2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@@H](O)COc2ccccc2C)cc1 254696616 WOEKLIWWZBUCMO-LJQANCHMSA-N 506.563 2.027 30 10 KEEE C=CCn1cc(C=NNc2nc(SCC(=O)Nc3nnc(SCc4nnc(C)o4)s3)n[nH]2)cn1 1084285255 RZUFDZIHGQTFRE-UHFFFAOYSA-N 518.614 2.199 30 10 KEEE CN1CCN(C(=O)CSc2n[nH]c(NN=Cc3cc(Br)cc(Br)c3O)n2)CC1 1084326915 HQNBBVMLWVXXPV-UHFFFAOYSA-N 533.250 2.347 30 10 KEEE CN(C)S(=O)(=O)c1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(Cl)c2)cc1 2297741020 RILWBECIBWNCFC-JOCHJYFZSA-N 534.034 2.344 30 10 KEEE CCN1CCN(c2c(C=C3SC(=S)N(CCCC(=O)O)C3=O)c(C)c(C#N)c(=O)n2CC)CC1 2314463178 YNLYJXAUVQCTSJ-UHFFFAOYSA-N 503.650 2.256 30 10 KEEE Cc1cccc(OC[C@H](O)Cn2c(NN=Cc3c(F)cccc3Cl)nc3c2c(=O)n(C)c(=O)n3C)c1 2327754137 GMCHTHUFVORYEV-OAHLLOKOSA-N 514.945 2.421 30 10 KEEE CO[C@@H]1[C@@H](O)[C@@H](O[C@@H]2CC[C@]3(C=O)[C@@H](CC[C@@H]4[C@@H]3CC[C@@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@@]43O)C2)O[C@H](C)[C@H]1O 1076497434 PMTSPAGBAFCORP-XGIFPSESSA-N 548.673 2.289 30 10 KEEE N#Cc1cccc(NC(=O)[C@H](CO)NC(=O)c2cc(-c3ccc(Cl)cc3)n([C@H]3CCS(=O)(=O)C3)n2)c1 1866636555 VFGUGNGGMBJRDK-FPOVZHCZSA-N 527.990 2.164 30 10 KEEE Cc1cc(I)ccc1NC(=O)Cn1cnc2c(nnn2Cc2ccc(C#N)cc2)c1=O 1870102042 WZNKQGFJWQKHCJ-UHFFFAOYSA-N 525.310 2.460 30 10 KEEE CCN(CC)CCCn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CN(C)CCO 1870324747 XWMOVXLPYOBVCK-UHFFFAOYSA-N 515.680 2.444 30 10 KEEE C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)N3CCC(OCC#CCN4CCN(C)CC4)CC3)cc2)C1 1890889242 ANNOTQSLMINZGI-DNQXCXABSA-N 530.735 2.225 30 10 KEEE CC(C)(C)OC(=O)N1C[C@@]2(CNS(=O)(=O)c3ccc(B4OC(C)(C)C(C)(C)O4)s3)C[C@H]1CO2 2282858361 VZPZDLOULFOONO-QKKBWIMNSA-N 500.448 2.104 30 10 KEEE CC(C)N1C[C@@H](c2nnc(SCC(=O)NCc3ccco3)n2N=Cc2ccc(O)c([N+](=O)[O-])c2)CC1=O 2329017968 CHQGYDDRSZCQTP-INIZCTEOSA-N 527.563 2.500 30 10 KEEE C=CCN(CC=C)c1nc(NC(=O)[C@@H]2CC(=O)N([C@@H](C)c3ccccc3)C2)n([C@@H]2CCS(=O)(=O)C2)n1 1870004990 SKICHJDDVICQCN-CEWLAPEOSA-N 512.636 2.364 30 10 KEEE N#Cc1nnn(Cc2cc([N+](=O)[O-])cc3c2OCOC3)c1NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccn1)C2=O 1870106637 CXGSLQSEFQOHBD-UHFFFAOYSA-N 566.490 2.416 30 10 KEEE CCCCCCCCN=c1nc(N2CCN(C(C)=O)CC2)[nH]c(=Nc2ccc3c(c2)C(=O)N(C)C3=O)[nH]1 1871631431 BKAXVYZNIYXPLO-UHFFFAOYSA-N 508.627 2.126 30 10 KEEE CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(N/N=C/c3cn(C)nc3C)n2)cc1 20424225 FPTKPENDMNPPJN-IMRMQAIZSA-N 505.630 2.100 30 10 KEEE CC(=O)O[C@@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C 59840400 YAIZECBIJHIPCU-OETGPJTOSA-N 522.679 2.425 30 10 KEEE CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3cn(C)nc3C)n2)cc1 1084347748 FPTKPENDMNPPJN-ZDUSSCGKSA-N 505.630 2.100 30 10 KEEE C=CCN(CC=C)c1nc(NC(=O)C=Cc2ccc(OC(C)=O)c(OC)c2)n([C@H]2CCS(=O)(=O)C2)n1 2331675556 AIHKIYKBKAZCSI-IBGZPJMESA-N 515.592 2.402 30 10 KEEE CC1(C)CC(=O)C2=C(C1)N(Cc1ccccc1)C(=O)[C@@]2(NS(=O)(=O)c1nnc(N)s1)C(F)(F)F 78397559 FKBWFZHIMILSIM-LJQANCHMSA-N 515.539 2.385 30 10 KEEE 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 204868309 DEODYJPSEFBERJ-ZWKOTPCHSA-N 552.503 2.091 30 10 KEEE 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@@]1(C)O 1085211918 KYTWXIARANQMCA-RZGMYJKPSA-N 748.952 2.047 30 10 KEEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cc(OC)c(O)c(OC)c2)cc1OC 1862576859 DOPQONJPVJJINF-QHCPKHFHSA-N 528.558 2.337 30 10 KEEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCc2ccccc2Cl)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865713869 KBINAQUPNBOJIO-LJQANCHMSA-N 508.962 2.313 30 10 KEEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCN(c3cncc(-c4cnn(C)c4)n3)CC2)[C@@H]1c1ccc(C#N)cc1 1891546632 DKRCKSDZLOHMHS-IZZNHLLZSA-N 530.658 2.491 30 10 KEEE CC(C)(C)OC(=O)N1CC([S@](C)(=O)=NS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2267467748 FVCUEQNXAYLAGI-HKBQPEDESA-N 506.477 2.453 30 10 KEEE CC(C)(C)OC(=O)N1CC([C@H](F)CNS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C1 2282488849 DWEFABUMCBZVDJ-CQSZACIVSA-N 505.443 2.067 30 10 KEEE C=CCCN1C(=O)[C@@H]2[C@H](c3cccc(OC)c3OCc3ccccc3)N[C@@](CC(=O)O)(C(=O)O)[C@@H]2C1=O 247935619 UOHRIUKWMQNNGN-GHIUXRNCSA-N 508.527 2.394 30 10 KEEE C=C(C)[C@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@H]4[C@]5(C)CC[C@@H](O[C@@H]6OC[C@@H](O[C@H]7O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)[C@@H](O)[C@H]6O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@@H]6O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12 253590412 WOOPUJXMROOOPP-HGSVFIDSSA-N 897.109 2.229 30 10 KEEE COc1ccc(Br)cc1C=NNc1nc(SCC(=O)Nc2nnc(SCC(N)=O)s2)n[nH]1 1083945489 ZFBLEKQNMWTNHI-UHFFFAOYSA-N 558.469 2.182 30 10 KEEE CCN(CC)c1c(C=NNc2nc(SCC(=O)N3CCN(CC(=O)NC(C)C)CC3)n[nH]2)c(C)nn1-c1ccccc1 1084271563 RJGHCBIQRFUQEY-UHFFFAOYSA-N 595.778 2.352 30 10 KEEE COc1cc(/C=N/n2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(C(C)(C)C)C2)cc(Br)c1O 1874274388 RQMFUAAZOOXRMN-GMCBVQGUSA-N 525.429 2.329 30 10 KEEE CC(C)(C)OC(=O)N1CC[C@@H](OCCNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282866837 PPTHTLVUXQSDMP-OAHLLOKOSA-N 502.464 2.352 30 10 KEEE CC(=NNc1nc(SCCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n[nH]1)c1ccc([N+](=O)[O-])cc1 1084176522 GZLGVLMJHCKWIP-UHFFFAOYSA-N 504.554 2.317 30 10 KEEE CCN1CCN(CC#CCOC2CCN(C(=O)[C@H](C)n3nc(-c4ccc(OC)cc4)ccc3=O)CC2)CC1 1890640135 YWNNELBGXHTFTJ-QHCPKHFHSA-N 521.662 2.128 30 10 KEEE O=C(CCCCCNC(=O)CCCCCNC(=O)CCCC[C@H]1SC[C@@H]2NC(=O)N[C@H]21)NCCCCCC(=O)ON1C(=O)CCC1=O 248006922 UIHQNXWSOQGALQ-BKZGZDJESA-N 680.869 2.349 30 10 KEEE C=CCN(CC(=O)O)C(=O)[C@H](CCS(C)(=O)=O)NC(=O)OCC1c2ccccc2-c2ccccc21 757328792 IHNJTALKDGDCNZ-QFIPXVFZSA-N 500.573 2.428 30 10 KEEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCC(C)C)c(CN(C)CCO)cc2=O)nc1C 1870323246 MJJHMRMMMUWXAZ-UHFFFAOYSA-N 506.625 2.444 30 10 KEEE CCN(CC)CCn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CN1CCOCC1 1870324766 ZAEYJMBJUSMWAT-UHFFFAOYSA-N 513.664 2.462 30 10 KEEE COc1ccccc1Oc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCC(OCC#CCN3CCN(C)CC3)CC2)cc1 1891979473 ODIPZPGUYXGPNV-DEOSSOPVSA-N 584.739 2.413 30 10 KEEE CC1(C)OB(c2ccc3c(c2)CCN(S(=O)(=O)CCCN2C(=O)c4ccccc4C2=O)C3)OC1(C)C 2149924302 PZNCSKQFFYLUES-UHFFFAOYSA-N 510.421 2.360 30 10 KEEE CC(C)(C)OC(=O)N[C@H]1C[C@@](F)(CNS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C1 2282836700 NVDGFTLHPYVWOJ-UWELNFAVSA-N 505.443 2.257 30 10 KEEE COC(=O)c1[nH]c(C)c(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)c1C 103221466 XTFYYQYUMMZCFF-LAGVDGIJSA-N 526.546 2.470 30 10 KEEE CCOc1ccc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@H](O)COc2cccc(C)c2)cc1 107334216 XSAVYFPALIXZFF-QOOAEOCLSA-N 506.563 2.027 30 10 KEEE CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(CS(=O)(=O)c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CC1 208076918 IEANULWFJLVQLK-HXUWFJFHSA-N 566.530 2.337 30 10 KEEE CCC(=O)O[C@@H]1C(C)(C)[C@@H]([C@H](O)C(=O)OC)[C@@]2(C)C(=O)[C@]1(O)[C@@H]1O[C@@]13[C@@H]1CC(=O)O[C@H](c4ccoc4)[C@@]1(C)CC[C@H]23 1076499745 FZBGZDZLYSLJFE-PUDNQGGXSA-N 574.623 2.270 30 10 KEEE COCCN1CC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H]2CN(C(=O)c3ccc(C#N)cc3)C[C@@H]2c2cccc(c2)OCC(=O)N[C@H](CC(C)C)C1=O 1616107671 FBXYPBYKYVPGSE-BAQBVXSRSA-N 722.843 2.408 30 10 KEEE COc1ccc(N2C(=O)c3ccc(C(=O)N[C@@H](CO)C(=O)Nc4ccc(C#N)cc4)cc3C2=O)cc1OC 1866579419 MMJBCAJDFIZGSR-NRFANRHFSA-N 514.494 2.105 30 10 KEEE CC(=O)Nc1ccc(C)c(-n2nnc(C#N)c2NC(=O)CN2C(=O)c3ccc(Br)cc3C2=O)c1 1870155667 ZAADPUTZZDPVOV-UHFFFAOYSA-N 522.319 2.403 30 10 KEEE COC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)c1C 2297056788 XTFYYQYUMMZCFF-QFIPXVFZSA-N 526.546 2.470 30 10 KEEE CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](OS(C)(=O)=O)[C@H]1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 140799943 JNAYORAEPHFFED-OWQNAKTJSA-N 525.492 2.114 30 10 KEEE C=CCNC(=O)[C@H](C)S(=O)(=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2074768676 SIEQXGGBTOUOKQ-AOMKIAJQSA-N 500.573 2.474 30 10 KEEE CCCCn1c(N2CCN(CC)CC2)c(C=C2SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314459743 OBHHBICPSZRYNH-SFHVURJKSA-N 563.771 2.359 30 10 KEEE O=C(CCSc1n[nH]c(N/N=C/c2ccccc2)n1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 20831745 FLGMCBAJDPICHC-XQNSMLJCSA-N 515.621 2.393 30 10 KEEE Cc1nn(CCO)c(C)c1/C=N/Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)[nH]1 253575827 VBTNARUGYMHBLK-MFKUBSTISA-N 575.721 2.352 30 10 KEEE COc1cc(C=NNS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)ccc1OCC(=O)N1C[C@@H](C)O[C@H](C)C1 254820666 VYJITHCCHLDXSE-IAGOWNOFSA-N 520.564 2.239 30 10 KEEE CC(=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n[nH]1)c1ccccc1 1084493865 WJNXPXLYGFNXIK-UHFFFAOYSA-N 515.621 2.393 30 10 KEEE CC(C)(C)OC(=O)NC[C@@H]1COC[C@H]1NS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282508472 WUIMNHZJRXKJDE-HZPDHXFCSA-N 502.464 2.006 30 10 KEEE CC(=O)O[C@H]1C[C@]2(O)C(COC(=O)[C@@H](OC(=O)CC(C)C)C(C)C)=CO[C@@H](OC(=O)CC(C)C)[C@@H]2[C@@]12CO2 73173739 QPMVBTMUWDUUTJ-OFXPGOFVSA-N 540.606 2.425 30 10 KEEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(SCC(=O)Nc2nncs2)[nH]1 253574625 SVYJARPWQSQBRI-SSDVNMTOSA-N 525.624 2.164 30 10 KEEE 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@@]1(C)O 575232363 KYTWXIARANQMCA-HLLHDILRSA-N 748.952 2.047 30 10 KEEE in-vitro CSC(C)=NOC(=O)N(C)[S@](=O)OCC(CO[S@@](=O)N(C)C(=O)ON=C(C)SC)O[S@@](=O)N(C)C(=O)ON=C(C)SC 725428940 RBKWTUTYSCBTND-FDERXTFMSA-N 716.886 2.435 30 10 KEEE CC(=O)Oc1ccc(C[C@H](NC(=O)c2cc(C)cc(S(N)(=O)=O)c2)C(=O)Nc2cccc(C#N)c2)cc1 1867234779 KJDBVCJFUNPTFX-DEOSSOPVSA-N 520.567 2.419 30 10 KEEE CCCCCCCCNC(=O)C1CCN(C(=O)[C@@H]2CC(=O)N(c3ccc(S(N)(=O)=O)cc3)C2)CC1 1872902130 BGEUZJOUWAZINA-HXUWFJFHSA-N 506.669 2.402 30 10 KEEE N#Cc1nc(-c2cccs2)oc1N1CCC(C(=O)N2CCO[C@@H](C(=O)N3CCSCC3)C2)CC1 1892037726 KMAJLFHCKRTWGU-GOSISDBHSA-N 501.634 2.294 30 10 KEEE COC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(OC)c2OC)c1C 2296924009 MLOYRUZPLZOBGL-QFIPXVFZSA-N 527.574 2.189 30 10 KEEE COc1ncnc(NS(=O)(=O)c2ccc(N=C3C(=O)N(CN4CCOCC4)c4ccccc43)cc2)c1OC 725426003 LFRJTRDEYKZQJD-UHFFFAOYSA-N 538.586 2.052 30 10 KEEE C#CCOC(=O)NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(I)cc2)cc1 1859012103 ZMCHXADQHDLKJJ-UHFFFAOYSA-N 512.325 2.312 30 10 KEEE CC[C@H](NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)Nc1ccc(S(=O)(=O)NC(C)=O)cc1 1866866211 FUYIZTQGEOJNOG-SFTDATJTSA-N 531.660 2.383 30 10 KEEE C=CCn1c(C(=O)N2CCN(c3ccc(OC)cc3)CC2)cc2c(NCCN3CCOCC3)ncnc21 1875227692 JUHJXBGGMMGRSK-UHFFFAOYSA-N 505.623 2.332 30 10 KEEE CCCCn1c(C(=O)N2CCC(OCC#CCN3CCN(C)CC3)CC2)cc2c(=O)n3ccccc3nc21 1891549064 MESJVWILNPIVNY-UHFFFAOYSA-N 518.662 2.321 30 10 KEEE N#Cc1nc(-c2cccs2)oc1N1CCC(C(=O)NCc2nc(N3CCCC3)nc(N3CCOCC3)n2)CC1 1891618798 VNLUMPPZKQXTSM-UHFFFAOYSA-N 549.661 2.429 30 10 KEEE CC1(C)OB(c2cscc2S(=O)(=O)N[C@H]2CCOC[C@H]2NC(=O)OCc2ccccc2)OC1(C)C 2267729875 QTVGFRJBCBKKFX-RBUKOAKNSA-N 522.454 2.410 30 10 KEEE CCCCCCCCCC[C@@H]1CC23CC1(C2)[C@]1(C3)CC23COC(=O)C(O)(O)C(O)(O)C(O)(O)C1(C2)C3 100107331 XUEBMKSAZLJQFN-RLJQDDELSA-N 508.652 2.464 30 10 KEEE COC(=O)c1[nH]c(C)c(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)c1C 103092311 PZZYOXYCJHSFHS-NNWMPZTLSA-N 512.519 2.080 30 10 KEEE Cn1cc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NC4CCCCC4)cc3)n[nH]2)cn1 1084044266 PXIQSXZYZWODEQ-UHFFFAOYSA-N 517.641 2.326 30 10 KEEE CC(C)(C)OC(=O)N[C@H]1CCOC[C@H]1NS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282503223 WQSZNXXZISPTON-JKSUJKDBSA-N 502.464 2.149 30 10 KEEE COc1cc(C=NNc2cnn([C@H]3CCS(=O)(=O)C3)c(=O)c2Br)cc(Cl)c1OC 2322659974 NORGCHIVPNRDTF-NSHDSACASA-N 505.778 2.482 30 10 KEEE CC[C@H]1C[C@@H]2C[C@H]3[C@H](C(=O)C[C@@H]4C=CC(O)=C5C(=O)N[C@@H](C5=O)[C@@H](O)CCNC(=O)C=CC[C@H]43)[C@@H]2[C@H]1C 1534936943 GXFBXYRIFPTSTH-GNBFDINISA-N 510.631 2.389 30 10 KEEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCNC(C)=O)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1OC 1863854995 HOHPPYUTIFYOJP-MHZLTWQESA-N 583.638 2.138 30 10 KEEE CCOC(=O)c1ccc(N2C[C@@H](C(=O)Nc3c(C#N)nnn3Cc3ccc([N+](=O)[O-])cc3)CC2=O)cc1 1870109305 QGRIWESPFPUZEK-KRWDZBQOSA-N 503.475 2.275 30 10 KEEE CCOC(=O)N1CCN(Cc2cc(=O)c(OCc3ccc(C#N)cc3)cn2CCCN2CCOCC2)CC1 1870349671 YBYHNCCIEVSVRF-UHFFFAOYSA-N 523.634 2.295 30 10 KEEE COc1ccc(N2C[C@@H](c3nnc(SCC(N)=O)n3/N=C/c3cccc(OC)c3OC)CC2=O)cc1 1874199048 DFHUCPRPDFHBQB-NXUGVVLJSA-N 510.576 2.284 30 10 KEEE C[C@H](C[S@@](C)(=O)=NS(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1)NC(=O)OC(C)(C)C 2282846571 LOWMNTLVGWXYHS-RZQXLCLMSA-N 523.508 2.283 30 10 KEEE COc1ccc([C@@H]2C(=C(O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCCN(C)C)cc1OC 2297741287 ANPUTCIZVSMQDN-HSZRJFAPSA-N 531.631 2.328 30 10 KEEE C=CCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2CCCOC)c2ccccc21 101068341 ZHOXCWMOAADWRD-GDLZYMKVSA-N 581.647 2.009 30 10 KEEE CCOc1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)[nH]2)ccc1O 104443414 NDAHRRTYQYTHQO-MFKUBSTISA-N 574.689 2.022 30 10 KEEE C=CCCN1C(=O)[C@H]2[C@H](C1=O)[C@@](CC(=O)O)(C(=O)O)N[C@H]2c1cccc(OC)c1OCc1ccccc1 247935623 UOHRIUKWMQNNGN-RJESQKRESA-N 508.527 2.394 30 10 KEEE 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/OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O 616587724 RXZBMPWDPOLZGW-KNKRZXIZSA-N 837.058 2.210 30 10 KEEE CC(C)[C@@H](C(=O)Nc1c(C#N)nnn1-c1ccc(N2CCN(C)CC2)cc1)N1C(=O)c2ccccc2C1=O 1870143258 FEENNXHICGKHOZ-QHCPKHFHSA-N 512.574 2.150 30 10 KEEE CCN(CC)CCCn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CN1CC(O)C1 1870324532 OINLOWCUKUAKHT-UHFFFAOYSA-N 513.664 2.196 30 10 KEEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cn1C[C@@H](C)O 1870598420 GEOAYQMGDXPLBK-HXUWFJFHSA-N 521.618 2.218 30 10 KEEE COCc1nnc(SCC(=O)OCC(C)C)n1N=Cc1ccc(OCCN2CCOCC2)c(OC)c1 2331601806 YGWSNTPORPGOEP-UHFFFAOYSA-N 521.640 2.318 30 10 KEEE NC(N)=NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2OCCOc2ccccc2)cc1 14040676 WHQNFBOECNLURL-UHFFFAOYSA-N 513.601 2.233 30 10 KEEE CN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21 101075540 CYRPOTCHVYNAED-HKBQPEDESA-N 608.717 2.292 30 10 KEEE COc1ccc(C2CC(=O)C(=CNCCN3CCN(CC(=O)NC4Cc5ccccc5C4)CC3)C(=O)C2)cc1 104046793 XZWASJVVNPQUEW-UHFFFAOYSA-N 530.669 2.086 30 10 KEEE O=C(Oc1ccc(C=NNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)c1cccc([N+](=O)[O-])c1 252623611 OVIQVEGCXXZPFW-UHFFFAOYSA-N 534.533 2.118 30 10 KEEE CC(C)NC(=O)CN1CCN(C(=O)CSc2nnc(N/N=C/c3cccc(Cl)c3Cl)[nH]2)CC1 253575802 VBHFHIPRRGTVNL-AUEPDCJTSA-N 513.455 2.318 30 10 KEEE O=C(CSc1n[nH]c(NN=Cc2ccc(F)cc2)n1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 1083862135 KDYHBISCZGOGLL-UHFFFAOYSA-N 519.584 2.142 30 10 KEEE C=CCN(CC=C)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)c1cc(OC)c(OC)c(OC)c1 1862130518 CPEZCVIUCWZVFI-NRFANRHFSA-N 511.575 2.076 30 10 KEEE CN([C@H]1CC[C@H]1NC(=O)OCc1ccccc1)S(=O)(=O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1 2267705018 UQPJBPMBIZGDOD-RTWAWAEBSA-N 501.414 2.459 30 10 KEEE CC(C)(C)OC(=O)N1CCC[C@](CO)(NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282352053 JNIBXNNFGYBWRL-NRFANRHFSA-N 502.464 2.088 30 10 KEEE CC(=O)Oc1ccc(C[C@H](NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)C(=O)N2CCN(C(C)=O)CC2)cc1 1868796950 ZDIOWQPECCYDQC-IZZNHLLZSA-N 565.696 2.368 30 10 KEEE C[C@H](C(=O)Nc1c(C#N)nnn1-c1ccc(I)cc1)N1C(=O)c2ccccc2C1=O 1870142609 HTNBFYHMZIZLHY-LLVKDONJSA-N 512.267 2.367 30 10 KEEE N#Cc1nnn(-c2ccc(OC(F)(F)F)cc2)c1NC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O 1870155280 FMWSLKKHYJOMLJ-UHFFFAOYSA-N 501.337 2.180 30 10 KEEE CO[C@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1NS(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282864497 GXWADOAETXEWKS-CVEARBPZSA-N 502.464 2.350 30 10 KEEE Cc1cccc(OC[C@H](O)Cn2c(NN=Cc3cc(O)ccc3Br)nc3c2c(=O)n(C)c(=O)n3C)c1 2327754148 JHOZYUGYGWHYEN-QGZVFWFLSA-N 557.405 2.096 30 10 KEEE CC(C)(C)OC(=O)N1CC(OCCCNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2362287792 HCJBWPSTWBOQNK-UHFFFAOYSA-N 502.464 2.352 30 10 KEEE Cc1cc(C)c(NC(=S)N/N=C2\C(=O)N(C)c3ccc(S(=O)(=O)N4CCOCC4)cc32)c(C)c1 3037122 ZXQZEKOWEBRMQX-DAFNUICNSA-N 501.634 2.300 30 10 KEEE COc1cc(OC)c([C@H]2c3c(nc(NCc4ccc5c(c4)OCCO5)[nH]c3=O)NC(=O)[C@@H]2C#N)cc1OC 72472395 YPBKQMXPBXNCCT-QVKFZJNVSA-N 519.514 2.403 30 10 KEEE COC(=O)/C(C)=C/C=C/[C@H](OC)[C@H](OC(N)=O)/C(C)=C/[C@H](C)[C@H](O)[C@H](C[C@@H](C)CC1=C(OC)C(=O)C=C(N)C1=O)OC 230080363 HRKSVRIGRTWRMY-ZAQYMOBOSA-N 592.686 2.410 30 10 KEEE CC(C)C1=CC(=O)[C@](C)([C@@H]2[C@H](O)C[C@]3(C)[C@@H]4CC=C5[C@@H](CC[C@@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O[C@@H]6O[C@H](C)[C@H](O)[C@H](O)[C@@H]6O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O1 575447953 WPXIIGGPWPYUSJ-CURNFPJQSA-N 762.934 2.315 30 10 KEEE CC(=O)NCc1nnc(SCc2nc(O)c3ccccc3n2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874434825 ZEDLTDYMUGMZOQ-KIBLKLHPSA-N 536.530 2.417 30 10 KEEE C=CCN1CC(=O)N2[C@H](CN(Cc3cccc(N4CC(N5CCN(CC)CC5)C4)n3)C(=O)[C@H]2Cc2ccc(O)cc2F)N1C(=O)NCc1ccccc1 2297719394 ZGNKNLOBYFTGRG-VHFKIGOXSA-N 725.870 2.489 30 10 KEEE O=C1ONN(c2ccccc2)/C1=C\C(=NC(=O)c1ccccc1)C(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 585673627 LSRQSDXYUGTZFD-QHVRVOTISA-N 523.549 2.442 30 10 KEEE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H](NC)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\O)[C@H](C)[C@@H](O)[C@]1(C)O 605693244 MPBKKWQXSHKTAP-KYMRFKBOSA-N 748.952 2.359 30 10 KEEE Nc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(C(=O)O)cc2)c1 1862559517 PXXGKUBSVMDNBD-OAQYLSRUSA-N 507.524 2.393 30 10 KEEE CSCC[C@H](NC(=O)c1ccc2c(c1)C(=O)N([C@@H](C)C(=O)O)C2=O)C(=O)N[C@H](C#N)c1ccc(C)cc1 1867496581 FLVXPVMSTNCUFJ-ONGXBYRLSA-N 522.583 2.297 30 10 KEEE N#C[C@H](c1cccs1)N1CCC(C(=O)NCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)CC1 1868146112 RMHFFCVWBKSFKM-OAQYLSRUSA-N 566.105 2.454 30 10 KEEE Cc1cccc(-n2ncc3c(=O)n4c(nc32)S[C@@H](CC(=O)N2CCC[C@H](Oc3nccnc3C#N)C2)C4)c1 1892230289 NAMXNEGVBMLWOH-OALUTQOASA-N 528.598 2.487 30 10 KEEE C=CCc1cccc(/C=N/Nc2nc(SCCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n[nH]2)c1O 20832689 JEUBCBZVTJLWGI-YDZHTSKRSA-N 501.594 2.453 30 10 KEEE CCCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21 101067999 UAUQOEJKDRSVLX-NDEPHWFRSA-N 554.669 2.378 30 10 KEEE C=CCOC(=O)[C@H]1O[C@@H](OC(=O)[C@@H](C)c2ccc3oc(-c4ccc(Cl)cc4)nc3c2)[C@H](O)[C@@H](O)[C@@H]1O 1848439758 LQLKSWCYUWCAFM-GAXVVLEBSA-N 517.918 2.332 30 10 KEEE CN(C[C@@H]1COCCN1C(=O)OC(C)(C)C)S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282341939 ZVEJRAPZBDKJBV-MRXNPFEDSA-N 502.464 2.304 30 10 KEEE CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3scnc3C)CS[C@@H]12)c1csc(N)n1 100037211 AFZFFLVORLEPPO-SJESJDBISA-N 620.735 2.298 30 10 KEEE COc1ccccc1/C=N/Nc1nnc(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)[nH]1 104440014 RBTNMUFYINITCM-LFVJCYFKSA-N 545.647 2.401 30 10 KEEE N#C[C@@H](c1cccs1)N1CCC(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC(C(N)=O)CC2)CC1 1868783995 VILAVRMHEXPEFD-GOTSBHOMSA-N 523.659 2.182 30 10 KEEE CC(=O)[C@@]12CC/C=C\C(=O)O[C@@H]3C[C@H]4O[C@@H]5C=C(C)CC[C@]5(COC(=O)/C=C(\CCO1)[C@H]2O)[C@@]3(C)[C@@]41CO1 2081012332 LXIQXFWXXPJPEE-OCEKQOGASA-N 528.598 2.500 30 10 KEEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc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c1nc(NC(=O)[C@H](C(C)C)N2C(=O)c3ccccc3C2=O)n([C@@H]2CCS(=O)(=O)C2)n1 1870002314 JNLOZQRFRSYYPF-XLIONFOSSA-N 526.619 2.075 30 10 KEEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)C3CN(c4nc5ccc(S(C)(=O)=O)cc5s4)C3)CC2)CC1 1890798401 FMTHPJHCHXVXGA-UHFFFAOYSA-N 573.785 2.173 30 10 KEEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)CC1 1891273028 MPRLZRADVGKZAQ-UHFFFAOYSA-N 516.642 2.473 30 10 KEEE O=C(O)CN(O)C(=O)c1cc(I)cc(I)c1I 1999701041 WATNEAHJVUAMGC-UHFFFAOYSA-N 572.862 2.416 30 10 KEEE COc1cc(C=Nn2c(CNC(C)=O)nnc2SCC(=O)Nc2ccc(F)cc2)cc(OC)c1O 2330731913 CFFALBBSMYPUBX-UHFFFAOYSA-N 502.528 2.389 30 10 KEEE Cc1nn(-c2ccccc2)c(N2CCCCC2)c1/C=N/Nc1nnc(Sc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)[nH]1 253565481 HUGIHVXIOVQFAV-VULFUBBASA-N 560.648 2.160 30 10 KEEE C[C@H]1Cc2cc(O)c3c(c2C(=O)O1)C(=O)C(O)=C(C1=C(O)C(=O)c2c(c(O)cc4c2C(=O)O[C@@H](C)C4)C1=O)C3=O 299817853 XBXPRQMBBLPSNN-YUMQZZPRSA-N 546.440 2.383 30 10 KEEE biogenic COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C\NCCc3ccc(S(N)(=O)=O)cc3)C(=O)C[C@H]1C)C2=O 1615247803 CVWZRSNVIISJHQ-ZLOHSVDASA-N 549.001 2.213 30 10 KEEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCNC(C)=O)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC 1862578606 LRLWPFDKRTWTKE-JOCHJYFZSA-N 514.531 2.444 30 10 KEEE CC1=C[C@@H]2O[C@H]3C[C@@H]4OC(=O)/C=C\C=C/C(=O)OCC[C@H](C)[C@H](O)C(=O)OC[C@]2(CC1)[C@@]4(C)[C@@]31CO1 2081012389 NLUGUZJQJYVUHS-XGFHFJRTSA-N 502.560 2.171 30 10 KEEE CCO[C@@H]1C[C@@H](NC(=O)OC(C)(C)C)[C@@H]1NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282863576 TYBWYEPYYLBJOX-CPUCHLNUSA-N 502.464 2.396 30 10 KEEE COCCn1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)[nH]2)cn1 253576680 WCPQAHNPEYIHSI-KZKMUKRCSA-N 561.694 2.245 30 10 KEEE Cc1nc(SCc2cc(=O)c(OCC(=O)NCCCO)cn2CCCCCO)c(C#N)c(C)c1C 1870234939 NDNROCHBUYCBBW-UHFFFAOYSA-N 502.637 2.373 30 10 KEEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCN(Cc3nnnn3-c3ccccc3)CC2)[C@@H]1c1ccc(C#N)cc1 1891978092 JGWMNGXIGYUSOV-IZZNHLLZSA-N 530.658 2.272 30 10 KEEE CS[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1NC(=O)c1nn(C)c(Cl)c1B1OC(C)(C)C(C)(C)O1 2282553433 YBOXFNLMDUVMHH-QWHCGFSZSA-N 500.858 2.453 30 10 KEEE O=C(CCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCCCC(=O)ON1C(=O)CCC1=O 72399448 UIHQNXWSOQGALQ-MKGJDZFWSA-N 680.869 2.349 30 10 KEEE in-vitro O=C(CCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12)NCCCCCC(=O)ON1C(=O)CCC1=O 72399449 UIHQNXWSOQGALQ-ISTJGCCRSA-N 680.869 2.349 30 10 KEEE in-vitro CN1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(NN=Cc4cc(Br)ccc4O)n3)cc2)CC1 1084066987 VVENVISKSURRSP-UHFFFAOYSA-N 609.532 2.386 30 10 KEEE O=C([C@H](CSCc1ccccc1)N=C1NS(=O)(=O)c2ccccc21)N1CCN(c2ncccn2)CC1 1869927906 HMXLGUHOXZVIBL-NRFANRHFSA-N 522.656 2.166 30 10 KEEE CC1(C)OB(c2cc3c(s2)CCN(S(=O)(=O)CCCN2C(=O)c4ccccc4C2=O)C3)OC1(C)C 2141418801 OQCSRRPHWASQES-UHFFFAOYSA-N 516.450 2.422 30 10 KEEE CC(C)(C)OC(=O)N[C@H](CCC(N)=O)C(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1 2369892435 OSZKECGINSVLJC-CYBMUJFWSA-N 501.842 2.476 30 10 KEEE CN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N(C)C)c3)=C(O)C(=O)N2Cc2cccnc2)c2ccccc21 101075520 QJZDRAXTGDFEIY-MHZLTWQESA-N 532.578 2.241 30 10 KEEE Nn1c(N/N=C/c2c(O)ccc3ccccc23)nnc1SCCC(=O)Nc1ccc(S(N)(=O)=O)cc1 104458767 ANYVLUSEZVVUAM-DHRITJCHSA-N 526.604 2.065 30 10 KEEE CCCCC(C)=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)n[nH]1 1084381238 HAZSZJDNEWZHMD-UHFFFAOYSA-N 508.674 2.450 30 10 KEEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3cccc([N+](=O)[O-])c3)[C@@H]2c2ccc(O)c(O)c2)cc1 1862740888 JDATXVQZJAXFMT-NRFANRHFSA-N 525.495 2.432 30 10 KEEE C=CCn1c(C(=O)N2CCN(c3ccccn3)CC2)cc2c(NCCN3C(=O)CSC3=O)ncnc21 1875232624 RHHBGOMGRVZHOT-UHFFFAOYSA-N 506.592 2.082 30 10 KEEE CC1(C)OB(c2scnc2CS(=O)(=O)NCC2CN(C(=O)OCc3ccccc3)C2)OC1(C)C 2255933136 LEMCXTLPTSYBHK-UHFFFAOYSA-N 507.443 2.130 30 10 KEEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1O 2282325662 IBHSSCNLEWEMPW-LSDHHAIUSA-N 502.464 2.004 30 10 KEEE C=C(C)COc1cc2oc(=O)c(CC(=O)N3CCN(C(=O)c4cc(=O)n(C)c(O)n4)CC3)c(C)c2cc1Cl 2297692501 GZTUMNLACYRFFH-UHFFFAOYSA-N 542.976 2.036 30 10 KEEE CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)NC1CCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CC1 208085113 ZCEHWIGBENYLGU-LJQANCHMSA-N 503.453 2.410 30 10 KEEE 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/OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O 616587731 RXZBMPWDPOLZGW-PGHVCKJISA-N 837.058 2.210 30 10 KEEE CCCCCCCCN=c1nc(Nc2ccc(N3CCN(C)CC3)cc2)[nH]c(N(CCO)CCO)n1 1871657755 ZKLGVBDTCAMHAY-UHFFFAOYSA-N 500.692 2.352 30 10 KEEE C#CCOCCOCCS(=O)(=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 1882836438 FDUBXVMQSBVOGX-DEOSSOPVSA-N 515.584 2.450 30 10 KEEE Cc1cc(N2CCN(C(=O)[C@@H]3SCC(=O)N(C(C)C)[C@H]3c3ccc(C#N)cc3)CC2)nc(N(C)C)n1 1890532701 OELQJMGLJWKXKW-BJKOFHAPSA-N 507.664 2.465 30 10 KEEE Cc1nc2ncccc2c(=O)n1C1CN(C(=O)[C@@H]2SCC(=O)N(C(C)C)[C@H]2c2ccc(C#N)cc2)C1 1891467249 FTEOZAVFKYFBAQ-XZOQPEGZSA-N 502.600 2.449 30 10 KEEE CC(C)(C)OC(=O)N[C@@H]1[C@@H]2CCO[C@H]2[C@H]1NS(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282491725 MGGQZAPMYDWYJJ-NKKGCODLSA-N 500.448 2.006 30 10 KEEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C[C@H](O)C1 2282835317 SFKDROJCGGMIHD-CYBMUJFWSA-N 522.882 2.303 30 10 KEEE CCCCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2CCOC)c2ccccc21 101068304 KCNHIJCUNNHTKV-LJAQVGFWSA-N 583.663 2.233 30 10 KEEE N#Cc1ccccc1N1CCN(Cc2cc(=O)[nH]c(N3CCN(C(=O)COc4ccc(Cl)cc4)CC3)n2)CC1 103008119 KTFJNPZQBXJVGU-UHFFFAOYSA-N 548.047 2.345 30 10 KEEE NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3cc(Br)ccc3O)[nH]2)cc1 104439920 RWGMGCSQHHAGIC-DNTJNYDQSA-N 526.398 2.097 30 10 KEEE CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(S(=O)(=O)c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CC1 208074698 AVBDZDYTKXNLSC-LJQANCHMSA-N 552.503 2.090 30 10 KEEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1OC 1863855130 KGYLFSNFVXLPEO-GDLZYMKVSA-N 611.692 2.334 30 10 KEEE COc1ccc(Cn2nnc(C#N)c2NC(=O)[C@@H]2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2)cc1F 1870108831 AFVIRSZMFXUCBA-GOSISDBHSA-N 522.537 2.393 30 10 KEEE C=CCn1cc(OCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)c(=O)cc1CN1CCC(CO)CC1 1870324082 ULPWARIVRAFLSN-UHFFFAOYSA-N 514.648 2.295 30 10 KEEE CCN1CCN(CC#CCOC2CCN(C(=O)[C@@H](C)n3nc(-c4ccc(F)cc4)ccc3=O)CC2)CC1 1890534818 QBLJGQFNFFETFX-JOCHJYFZSA-N 509.626 2.259 30 10 KEEE C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(Br)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)[C@@H](O)CC(=O)O 1933263512 UBYHSGJSOSEOKS-LLKAVPDDSA-N 511.409 2.164 30 10 KEEE CC(C)(C)OC(=O)NCC12CC(NS(=O)(=O)c3sccc3B3OC(C)(C)C(C)(C)O3)(CO1)C2 2282330608 BQDILUHWXMFYAT-UHFFFAOYSA-N 500.448 2.152 30 10 KEEE CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O 100095566 MXAFDFDAIFZFET-CZDOQZASSA-N 600.683 2.472 30 10 KEEE in-vitro CC[C@H](C[C@H](O)[C@](C)(O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@]12C)C(C)(C)O 256372946 CIQDSODCPIIBBH-OZGACGJKSA-N 508.696 2.490 30 10 KEEE CO[C@H]1/C=C/C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@@H](OC)[C@@H](O)[C@@H](C)/C=C(\C)[C@H]1OC(=N)O)C2=O 888084619 KUFRQPKVAWMTJO-BHWNHOMDSA-N 616.756 2.327 30 10 KEEE COC(=O)[C@H](Cc1ccc(O)c(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 1565536289 VQJREPKBHCUTJQ-GUGHQFTOSA-N 655.741 2.424 30 10 KEEE COc1cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)ccc1O 1862558596 VKTPUKVNAQLIQJ-HSZRJFAPSA-N 523.567 2.451 30 10 KEEE CCOc1ccc(S(=O)(=O)Nc2c(C#N)nnn2-c2ccc(C(=O)NCCN(CC)CC)cc2)cc1 1870098700 RMBCPPDXUNDCSL-UHFFFAOYSA-N 511.608 2.410 30 10 KEEE CCN(CC)c1ccc(-n2nnc(C#N)c2NC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(C)c1 1870155469 OPRWXVUWNIIITD-UHFFFAOYSA-N 502.491 2.437 30 10 KEEE CCOc1cc(/C=N/n2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(C(C)C)C2)cc(Br)c1O 1874337142 FUJFKLQNFYFRPV-YDXHNCRUSA-N 525.429 2.329 30 10 KEEE CC(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)N2CCC(OCC#CCN3CCN(C(C)C)CC3)CC2)cc1 1891226669 JBHGULOPALMKEB-LJAQVGFWSA-N 587.787 2.225 30 10 KEEE CCOC(=O)[C@@H]1C(=O)N[C@H](c2ccc3c(c2)OCO3)[C@](C#N)(C(=O)OCC)[C@H]1c1ccc2c(c1)OCO2 253559967 AFNHEZIHTUCZNC-BTKWVRSESA-N 508.483 2.351 30 10 KEEE Nn1c(NN=Cc2cccc(O)c2)nnc1SCC(=O)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1 1084551542 CLIKPBRONMEGGM-UHFFFAOYSA-N 544.663 2.485 30 10 KEEE C=CCn1cc(OCC(=O)Nc2nc(C)c(C(C)=O)s2)c(=O)cc1CN1CCN(c2ncccn2)CC1 1870585658 YMKVZIRUXXHYBT-UHFFFAOYSA-N 523.619 2.132 30 10 KEEE C=CCN(CC=C)c1ncnc2c1cc(C(=O)NCCc1ccc(S(N)(=O)=O)cc1)n2CCCOC 1873588800 WYEWLXNMJIQAMD-UHFFFAOYSA-N 512.636 2.266 30 10 KEEE Cc1sc(C)c(S(=O)(=O)N[C@H]2COC[C@@H]2NC(=O)OC(C)(C)C)c1B1OC(C)(C)C(C)(C)O1 2282496504 BYGNJGCGCBBKKH-GJZGRUSLSA-N 502.464 2.235 30 10 KEEE CC(C)(C)OC(=O)NC[C@@H]1CN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CCCO1 2282876348 BRRQOWKYEMLLBR-OAHLLOKOSA-N 502.464 2.352 30 10 KEEE CN([C@@]1(CNC(=O)OC(C)(C)C)CCOC1)S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282881069 RBDAXZGGKPYLSF-OAQYLSRUSA-N 502.464 2.352 30 10 KEEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cc(OC)c(O)c(OC)c2)cc1F 1862646351 DMRNMSLPLZJNKX-QFIPXVFZSA-N 516.522 2.468 30 10 KEEE CC(C)CCn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CN(CCO)CCO 1870325586 FOSHIRSMDZYWGE-UHFFFAOYSA-N 502.637 2.120 30 10 KEEE CC(C)(C)OC(=O)NC[C@H]1C[C@H](NS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CCO1 2282341883 ZAIFGRSZEGCRJL-HZPDHXFCSA-N 502.464 2.398 30 10 KEEE CC(C)(C)OC(=O)N1C[C@@H]2OCCN(S(=O)(=O)c3cscc3B3OC(C)(C)C(C)(C)O3)[C@@H]2C1 2282503643 CSBIXNODNHHFLY-CVEARBPZSA-N 500.448 2.056 30 10 KEEE Cn1nc(C(=O)N=[S@](C)(=O)C2CN(C(=O)OC(C)(C)C)C2)c(B2OC(C)(C)C(C)(C)O2)c1Cl 2282550045 TUXUMCKXICURHA-MGBGTMOVSA-N 502.830 2.230 30 10 KEEE COc1ccc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(S(N)(=O)=O)cc3)[nH]2)cc1OC 20832236 LWTRUFYVZIULJJ-WSDLNYQXSA-N 505.582 2.036 30 10 KEEE COc1cc([C@@H]2/C(=C(/O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC 103112136 RKFSTWZGZQOTDT-FOSWXRMZSA-N 536.585 2.422 30 10 KEEE CCC[C@@H](NC(=O)c1ccc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1cccc(C#N)c1 1866908309 GYROESQPKWWEQC-LOSJGSFVSA-N 523.659 2.405 30 10 KEEE COc1ccc(CCc2nnc(SCC(N)=O)n2/N=C/c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1OC 1874218808 FBRXURCDPASMDQ-BRJLIKDPSA-N 528.547 2.220 30 10 KEEE CCCOC(=O)CSc1nnc(CNC(C)=O)n1/N=C/c1cc(Br)cc(OC)c1O 1874435344 ANYVBUCAEXMRTH-ODCIPOBUSA-N 500.375 2.318 30 10 KEEE CN(C(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccc(Br)cc1)C1CN(c2nccnc2C#N)C1 1891981966 TXWFRPNETNYEDM-IBGZPJMESA-N 519.425 2.001 30 10 KEEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)[C@@](C)(CO)C1 2282331165 KHSOKANKGYBIRN-OAQYLSRUSA-N 502.464 2.040 30 10 KEEE COC[C@]1(NS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CCN(C(=O)OC(C)(C)C)C1 2282348883 QOTQYRZTWSLYLU-NRFANRHFSA-N 502.464 2.352 30 10 KEEE COc1ccc(C(=O)/C=C2\N=c3ccc(C(=O)N4CCN(C5CCCCC5)CC4)cc3=NC2=O)cc1OC 211041741 QQSAIUMIQJUGPM-MOHJPFBDSA-N 516.598 2.341 30 10 KEEE C=CCN(CC=C)C(=O)NS(=O)(=O)c1ccc(CNC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1 1858657034 CKDSNRIRGODCAO-UHFFFAOYSA-N 524.599 2.452 30 10 KEEE NS(=O)(=O)c1ccc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N=C2NS(=O)(=O)c3ccccc32)cc1 1869928941 ISUROXTWHPFCSX-OAQYLSRUSA-N 523.596 2.104 30 10 KEEE C[C@H](NS(=O)(=O)C[C@](C)(F)CN1C(=O)c2ccccc2C1=O)c1nscc1B1OC(C)(C)C(C)(C)O1 2186631372 REIXSKIJRTWDPU-LFVRLGFBSA-N 537.444 2.447 30 10 KEEE CC(C)(C)OC(=O)NC[C@H]1C[C@@H](O)CN1S(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2282314842 GFCULCCBAHJLPS-CHWSQXEVSA-N 522.882 2.349 30 10 KEEE Cc1cc(S(=O)(=O)NCC2(O)CC(NC(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282836819 PNZIIVGOQRHTMU-UHFFFAOYSA-N 502.464 2.052 30 10 KEEE CC(C)(C)OC(=O)N[C@H]1COC[C@H]1NS(=O)(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1 2282865965 BDIGPIFFMWLERX-DLBZAZTESA-N 502.826 2.210 30 10 KEEE COCCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 2296144708 CSORGSSPPMBDIA-JOCHJYFZSA-N 545.570 2.074 30 10 KEEE CCOc1cc([C@@H]2C(=C(O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCOC)ccc1O 2296348768 GEIHMVUXKRZXRF-OAQYLSRUSA-N 504.561 2.109 30 10 KEEE CCOc1cc(C=Nn2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(C(C)C)C2)cc(Br)c1O 2329013262 FUJFKLQNFYFRPV-CYBMUJFWSA-N 525.429 2.329 30 10 KEEE C=CCN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2CCCOC)c2ccccc21 101075816 JGMZHGNAXFALLY-LJAQVGFWSA-N 581.647 2.009 30 10 KEEE Cc1nnc(NC(=O)CSc2nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3N3CCOCC3)[nH]2)s1 253566125 IOIZPANVHAEBCS-FSJBWODESA-N 539.651 2.472 30 10 KEEE COC(=O)c1c(NC(=O)CSc2nnc(NN=Cc3cnn(C(C)C)c3)n2N)sc2c1CCC2 1084234726 XFFXOYZLVFDKIL-UHFFFAOYSA-N 503.614 2.283 30 10 KEEE COC(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)N2CCC(COc3nccnc3C#N)CC2)cc1 1892297802 FQZLRGSJGOWKOZ-QFIPXVFZSA-N 542.618 2.387 30 10 KEEE C[C@H](/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O)C(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](C4=CC(=O)OC4)CC[C@@]32O)C1 1933306310 ONLWCNPBMWHHCU-FLDPWZDVSA-N 591.742 2.078 30 10 KEEE COCCc1nnc(SCC(=O)Nc2nccs2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2331271460 NDTVNSIAAYUVFY-UHFFFAOYSA-N 505.538 2.216 30 10 KEEE C=CCn1c(CN(CCN2CCOCC2)C(=S)NC(C)C)cnc1S(=O)(=O)Cc1ccccc1 36032354 UTUYXWIYGUKJBE-UHFFFAOYSA-N 505.710 2.460 30 10 KEEE CCOC(=O)c1ccc(N=C2S/C(=C\C(=O)OC)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1 254393460 KVHPWTYOQFLWDY-ALBAOUQLSA-N 517.585 2.373 30 10 KEEE CC(C)(C)OC(=O)N[C@@H]1[C@@H]2CCO[C@@H]2[C@H]1NS(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282345300 GJTJUTMVYNURDS-UKMLZYKCSA-N 500.448 2.006 30 10 KEEE 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(=NOCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O 2297661066 RXZBMPWDPOLZGW-USDOSCHUSA-N 837.058 2.210 30 10 KEEE CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)[C@@H](C)C1 208084195 LUKYAIZJVYKESO-PKOBYXMFSA-N 503.453 2.362 30 10 KEEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@@H]1CCCN1c1ncc(B2OC(C)(C)C(C)(C)O2)cn1 215686161 VXZDTJDIFZUADV-OALUTQOASA-N 503.453 2.410 30 10 KEEE CCOC(=O)c1ccc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N3CCN(CCO)CC3)C2=O)cc1 526694066 CULOJCHGCINEMT-UHFFFAOYSA-N 535.626 2.234 30 10 KEEE CCCC[C@@H](NC(=O)c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1)C(=O)Nc1cccc(C#N)c1 1866645954 AYZQYBJIYMTVIR-FGZHOGPDSA-N 517.629 2.446 30 10 KEEE CCN1CCN(Cc2cc(=O)c(OCc3ccc(C#N)cc3)cn2Cc2ccc(S(N)(=O)=O)cc2)CC1 1870349618 VBULYTWKESDNKY-UHFFFAOYSA-N 521.643 2.132 30 10 KEEE C[C@@H](NC(=O)OC(C)(C)C)[C@@H]1CN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CCO1 2282346004 SOMWSSIDQOAWJG-CABCVRRESA-N 502.464 2.350 30 10 KEEE Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)NC(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C 2282853560 FODATJQUIWPGOP-UHFFFAOYSA-N 587.549 2.196 30 10 KEEE NC(=O)CSc1nnc(NC(=O)CSc2n[nH]c(NN=Cc3ccc(Br)cc3)n2)s1 1084608241 OUJGVBWHDIKMBZ-UHFFFAOYSA-N 528.443 2.173 30 10 KEEE CN1C(=O)c2ccc(NC(=O)[C@@H](Cc3ccc(F)cc3)N=C3NS(=O)(=O)c4ccccc43)cc2C1=O 1869928249 FSGYYHNVNPUALF-HXUWFJFHSA-N 506.515 2.340 30 10 KEEE Cc1nc(SCc2cc(=O)c(OCC(=O)NCCCO)cn2C[C@H]2CCCO2)c(C#N)c(C)c1C 1870235717 YXMODFMSIWKNEY-HXUWFJFHSA-N 500.621 2.389 30 10 KEEE C=CCn1cc(OCC(=O)OCCOCC)c(=O)cc1CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 1870670537 AGZBYVWBKXZWRD-UHFFFAOYSA-N 500.552 2.223 30 10 KEEE Cc1cc(B2OC(C)(C)C(C)(C)O2)sc1CNS(=O)(=O)CCCN1C(=O)c2ccccc2C1=O 2039320621 OKOXSYFTGLSWLG-UHFFFAOYSA-N 504.439 2.461 30 10 KEEE CCCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21 101067993 MDJNCYVQZDMKFC-PMERELPUSA-N 596.706 2.148 30 10 KEEE O=C(CSc1nnc(N/N=C/c2cc(Cl)ccc2O)[nH]1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 104440209 CWSKPASCVHGIJQ-FSJBWODESA-N 552.038 2.361 30 10 KEEE CCc1nnc(CN(CC)C(=O)CSc2n[nH]c(NN=Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2)o1 1083984735 UCWFESKCWCEEDJ-UHFFFAOYSA-N 504.489 2.153 30 10 KEEE CCN1CCN(CC#CCOC2CCN(C(=O)[C@H]3SCC(=O)N(C4CC4)[C@@H]3c3ccc(OC)cc3)CC2)CC1 1890648489 AFEUTRJCNQMOSS-WDYNHAJCSA-N 554.757 2.491 30 10 KEEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@@H]1COC[C@H]1CNC(=O)OC(C)(C)C 2282310319 RYLBWWGPIXKGBN-HUUCEWRRSA-N 502.464 2.174 30 10 KEEE CC(C)(C)OC(=O)NCC[S@@](C)(=O)=NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1F 2282312962 DPFHNUPNYSHRJA-JGCGQSQUSA-N 506.427 2.436 30 10 KEEE O=C1C[C@H](c2nnc(SCCO)n2N=Cc2cc3c(cc2[N+](=O)[O-])OCCO3)CN1Cc1ccccc1 2325924882 ZDTCJGUOCCVECB-SFHVURJKSA-N 524.559 2.440 30 10 KEEE C=CCc1cccc(C=NNc2nc(SCCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n[nH]2)c1O 1084223507 JEUBCBZVTJLWGI-UHFFFAOYSA-N 501.594 2.453 30 10 KEEE CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3[C@H](O)C[C@]21C)C(=O)O 1565537122 LNEUAHGGGCFWPJ-YXXULQRLSA-N 561.672 2.338 30 10 KEEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)/C(=C\NCC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C(=O)C[C@@H]1C)C2=O 1614974090 OXWRNDXDRBJKSC-YJYKEAILSA-N 596.036 2.130 30 10 KEEE COc1cc(NC(=O)[C@@H](CO)NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)cc(OC)c1OC 1866866664 JDAKPRYLHYMDFF-MSOLQXFVSA-N 502.593 2.166 30 10 KEEE CCN1CCN(CC#CCOC2CCN(C(=O)[C@H]3CCCCN3S(=O)(=O)c3ccc(NC(=O)OC)cc3)CC2)CC1 1891768007 BCQMFWXAEYZXDG-HHHXNRCGSA-N 589.759 2.057 30 10 KEEE CC(C)(C)OC(=O)N1CC[C@@H](NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)[C@@H](O)C1 2282834943 ODTODYVYHOXZRB-KGLIPLIRSA-N 522.882 2.349 30 10 KEEE CC(C)c1nnc(CN2CCN(C(=O)CSc3n[nH]c(N/N=C/c4ccccc4[N+](=O)[O-])n3)CC2)o1 59844348 FADVFIKRVTUETK-SSDVNMTOSA-N 514.572 2.102 30 10 KEEE C=CCOC(=O)C1=C(C)N=c2sc(=C3C(=O)N(C)c4ccccc43)c(=O)n2[C@@H]1c1ccc(OC)cc1 254822827 OQVIMCAJDAKPPI-JOCHJYFZSA-N 501.564 2.320 30 10 KEEE N#Cc1cccc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)cc2)c1 1866649696 YARHBLZONBJTSQ-DQEYMECFSA-N 567.645 2.204 30 10 KEEE CCN1CCN(CC#CCOC2CCN(C(=O)c3c(Br)cnc4nccnc34)CC2)CC1 1890347059 AXFSPKWWQITYIW-UHFFFAOYSA-N 501.429 2.049 30 10 KEEE CC(C)(C)OC(=O)N[C@]1(C(=O)N=c2nc(B3OC(C)(C)C(C)(C)O3)[nH]s2)CCN(Cc2ccccc2)C1 2248401032 FAMJBXCKZAQQMW-RUZDIDTESA-N 529.472 2.367 30 10 KEEE CC(=O)N[C@H]1[C@H](O/N=C2\C(=O)N(CCCOc3ccccc3C)c3ccccc32)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 221840608 IXFLTWRXZCPLHB-RJKZBCOBSA-N 639.658 2.188 30 10 KEEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cc(OC)c(O)c(OC)c2)cc1OC 1862576858 DOPQONJPVJJINF-HSZRJFAPSA-N 528.558 2.337 30 10 KEEE CC(=O)O[C@@H]1C[C@]2(O)C(COC(=O)[C@H](OC(=O)CC(C)C)C(C)C)=CO[C@H](OC(=O)CC(C)C)[C@H]2[C@@]12CO2 2069382584 QPMVBTMUWDUUTJ-PJFPHORSSA-N 540.606 2.425 30 10 KEEE CO[C@H]1C[C@H](O[C@@H]2[C@@H](C)C(=O)O[C@H](C)[C@H](C)[C@H](O)[C@@H](C)C(=O)[C@]3(CO3)C[C@H](C)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3OP(=O)(O)O)[C@H]2C)O[C@@H](C)[C@@H]1O 85534205 XGECXLDCKVMKRN-KPBLUZLMSA-N 767.847 2.026 30 10 KEEE in-vitro COc1cc([C@H](CC(=O)NCCS(N)(=O)=O)C2=C(O)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O 1615247092 QDJJUSKQJFXDSK-YCYNLCBSSA-N 639.079 2.385 30 10 KEEE CC(=O)Oc1ccc(C[C@H](NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)C(=O)N2CCC(C(N)=O)CC2)cc1 1868794542 CZSSDDSWUICTRZ-DQEYMECFSA-N 565.696 2.401 30 10 KEEE CCN(CC)C(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1ccc(O)c([N+](=O)[O-])c1 1874335618 UCMRCMUFPCCHAZ-IMQYADFFSA-N 503.585 2.459 30 10 KEEE C=CCN1C(=O)N[C@@H](c2cccc(Oc3ccccc3)c2)C2=C1CN(CC(=O)NN1CCOCC1)C2=O 35969648 YRRFNMDSKMUTGL-VWLOTQADSA-N 503.559 2.191 30 10 KEEE COc1ccc(CCN2C(=O)[C@](NS(=O)(=O)c3nnc(N)s3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1OC 100681667 OTYDTZPSXDYQHX-QFIPXVFZSA-N 589.618 2.445 30 10 KEEE Cc1ccc(S(=O)(=O)/N=C(\CN2CCOCC2)N2CCN(S(=O)(=O)c3ccccc3)[C@@H]2C(C)C)cc1 100834875 AZKHRUKPQQWYGX-NPJIAGGLSA-N 534.704 2.403 30 10 KEEE COC(=O)c1ccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)n2N)cc1 104457811 NUYZHXRNBCMCKY-MAFAOTQISA-N 586.700 2.376 30 10 KEEE COc1cc(C=NNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(Br)c(Br)c1O 1084020204 PSLZSIXTPPFJSA-UHFFFAOYSA-N 573.246 2.230 30 10 KEEE C=CCn1c(C(=O)NCCCN2CCOCC2)cc2c(N3CCN(Cc4ccccc4)CC3)ncnc21 1873594164 NRFDZGMBPNNXRJ-UHFFFAOYSA-N 503.651 2.392 30 10 KEEE Cc1ccc(NC(=S)N/N=C2\C(=O)N(C)c3ccc(S(=O)(=O)N4CCOCC4)cc32)cc1Cl 3037141 RDTQPMKQTAANNZ-CLCOLTQESA-N 508.025 2.336 30 10 KEEE O=C(CCSc1nc(N/N=C/c2ccc([N+](=O)[O-])cc2)n[nH]1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 104433721 VQHFQOOBUOIUCV-HZHRSRAPSA-N 560.618 2.301 30 10 KEEE COCCN1CC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H]2CN(C(=O)c3ccc(C#N)cc3)C[C@H]2c2cccc(c2)OCC(=O)N[C@@H](CC(C)C)C1=O 1616107690 FBXYPBYKYVPGSE-OQIMXIDESA-N 722.843 2.408 30 10 KEEE C#CCOCCOCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C 2080389389 LQLAETVTURDZMW-ONBPZOJHSA-N 584.739 2.284 30 10 KEEE CC(C)C[C@H](/N=C(/O)[C@H](Cc1ccccc1)/N=C(/O)C/N=C(/O)[C@H](CO)/N=C(/O)[C@H](N)Cc1ccc(O)cc1)/C(O)=N/[C@H](C(=O)O)[C@H](C)O 328577333 PKSODCLCMBUCPW-PWSGGEEBSA-N 686.763 2.265 30 10 KEEE in-vitro C=CC[N+](C)(C)[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)[C@@H]1O 1848433130 DFBGMUWTXDVSEL-FHRUUPKGSA-N 775.010 2.486 30 10 KEEE C=CCN(CC=C)C(=O)[C@H](CCC)NC(=O)c1ccc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1 1868812399 XLLHXLBCSLITEX-ZEQRLZLVSA-N 502.681 2.095 30 10 KEEE C=CCn1cc(OCC(=O)Nc2sc3c(c2C(=O)OC)CC[C@H](C)C3)c(=O)cc1CN1CC(O)C1 1870325127 NICFXMPXMQVCML-HNNXBMFYSA-N 501.605 2.201 30 10 KEEE C=CCn1cc(OCC(=O)Nc2ccc3c(c2)OCO3)c(=O)cc1CNc1ccc(S(N)(=O)=O)cc1 1870854219 JMIQBUGCAYSLKS-UHFFFAOYSA-N 512.544 2.040 30 10 KEEE CC(=O)O[C@H](C)C=CC(=O)N[C@@H]1C[C@H](C)[C@H](CC=C(C)C=C[C@@H]2O[C@](C)(O)C[C@]3(CO3)[C@H]2O)O[C@H]1C 2333311037 PJKVJJDQXZARCA-GLQFNFKTSA-N 507.624 2.312 30 10 KEEE Cc1ccc(C)c(-n2c(=O)/c(=C\c3ccc(OC(F)F)cc3)s/c2=C(\C#N)C(=O)NCCN2CCOCC2)c1 97981729 PJDRKQFAHDZHEH-ILMMHNRGSA-N 554.619 2.069 30 10 KEEE CSC(C)=NOC(=O)N(C)[S@@](=O)OC(CO[S@@](=O)N(C)C(=O)ON=C(C)SC)CO[S@@](=O)N(C)C(=O)ON=C(C)SC 725428939 RBKWTUTYSCBTND-BKWHVYDUSA-N 716.886 2.435 30 10 KEEE CCCCOc1ccc(C=c2sc(=C(C#N)C(=O)N3CCOCC3)n(-c3ccccc3)c2=O)cc1OC 1772724899 NLVXXQRFZLYTFA-UHFFFAOYSA-N 519.623 2.448 30 10 KEEE C=CCN1C(=O)COc2ccc(C(=O)[C@@H](C)N3CCN(S(=O)(=O)c4ccc(OC)c(OC)c4)CC3)cc21 1858635278 LMRGSWICYLDYPT-GOSISDBHSA-N 529.615 2.193 30 10 KEEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCCNC=O)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)c1 1863871956 QKEQQLGOJHBLBC-AREMUKBSSA-N 553.612 2.129 30 10 KEEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C[C@@H]1C 215685658 AHRZHVUDETXCFF-HKUYNNGSSA-N 503.453 2.362 30 10 KEEE Cc1ccc([C@@H](C#N)NC(=O)[C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1 1867683338 PGSHPFZGWFKAIS-IIBYNOLFSA-N 504.996 2.169 30 10 KEEE C=CCOC(=O)c1sc(NC(=O)COc2nonc2CC(=O)Nc2ccc3c(c2)OCO3)nc1C 1872664796 NOEGWWQRTPCLLR-UHFFFAOYSA-N 501.477 2.105 30 10 KEEE CCN1CCN(CC#CCOC2CCN(C(=O)[C@@H](CC(C)C)N3C(=O)c4ccccc4C3=O)CC2)CC1 1890482977 KWBFYULJXIZEAC-AREMUKBSSA-N 508.663 2.346 30 10 KEEE CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]3CC=C4[C@H](C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@@]12C 2069666999 VDBSGEAWBANKNK-KRTYXMMWSA-N 706.870 2.145 30 10 KEEE CC(C)(C)OC(=O)NC[C@H]1C[C@@H](CNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CO1 2282862054 YBPRBVDNYCMOBM-LSDHHAIUSA-N 502.464 2.255 30 10 KEEE COC(=O)c1c(NC(=O)CSc2nnc(N/N=C/c3cnn(C(C)C)c3)n2N)sc2c1CCC2 20921575 XFFXOYZLVFDKIL-QPJQQBGISA-N 503.614 2.283 30 10 KEEE COCNc1nc(/C(=N/OC)C(=O)N[C@@H]2C(=O)N3[C@H](C(=O)OCOC(=O)C(C)(C)C)C(/C=C\c4scnc4C)=CS[C@@H]23)cs1 575416967 GRGJDBCJDWTVLF-LKWCLHCOSA-N 664.788 2.730 30 10 KEEE COc1ccc(CCNC(=O)CSc2n[nH]c(NN=Cc3cc(OC)c(O)cc3[N+](=O)[O-])n2)cc1 1084178776 PJAJHMIBQQLFHM-UHFFFAOYSA-N 501.525 2.333 30 10 KEEE CCN(CC)CCNC(=O)c1ccc(-n2nnc(C#N)c2NC(=O)c2cccc3c2cnn3C(C)=O)cc1 1870157726 AUSHSBJFMHSGQC-UHFFFAOYSA-N 513.562 2.473 30 10 KEEE Cc1nc(SCc2cc(=O)c(OCC(=O)NCCCO)cn2C[C@@H]2CCCO2)c(C#N)c(C)c1C 1870235716 YXMODFMSIWKNEY-FQEVSTJZSA-N 500.621 2.389 30 10 KEEE CCN1CCN(CC#CCOC2CCN(S(=O)(=O)c3c(C)nn(Cc4ccccc4)c3C)CC2)CC1 1890811428 GERDSFDKFAHJNO-UHFFFAOYSA-N 513.708 2.359 30 10 KEEE Cc1ccn(-c2ccc(=NCCNC(=O)C3CCN(c4oc(-c5cccs5)nc4C#N)CC3)[nH]n2)n1 1891618764 TZJAMSOHRWTWJR-UHFFFAOYSA-N 503.592 2.426 30 10 KEEE CC(C)(C)OC(=O)N1CCC[C@@](CO)(NS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282884808 STIRMPGKIGKVMY-OAQYLSRUSA-N 502.464 2.088 30 10 KEEE COc1ccccc1/C=N/Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)[nH]1 104440007 XXTVQHOJDSQKSU-OEAKJJBVSA-N 531.620 2.011 30 10 KEEE COc1ccc(CNC(=O)CSc2n[nH]c(NN=Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2)cc1OC 1083911179 FCMLPRWGQBAQQM-UHFFFAOYSA-N 516.496 2.493 30 10 KEEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(Nc3ccccc3-c3nnn(CC(N)=O)n3)C[C@@H]1C)C2=O 1565538462 GDWSQYLIIUKSGM-UOXLDJKESA-N 538.948 2.415 30 10 KEEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)/C(=C\NCCc3ccc(S(N)(=O)=O)cc3)C(=O)C[C@H]1C)C2=O 1615247802 CVWZRSNVIISJHQ-XLDQEUDCSA-N 549.001 2.213 30 10 KEEE N#Cc1c(NC(=O)COc2cn(CCc3cnc[nH]3)c(CN3CCOCC3)cc2=O)sc2c1CCC2 1870324511 NLFWQRZTGUIAJG-UHFFFAOYSA-N 508.604 2.086 30 10 KEEE N#Cc1cccc(N=c2nc(N3CCN(c4ccccn4)CC3)[nH]c(N3CCN(c4ccccn4)CC3)n2)c1 1871731715 YFXQCAQINVVCAN-UHFFFAOYSA-N 519.617 2.352 30 10 KEEE O=C(COC[C@@H]1[C@H]2CCC#CCC[C@H]21)NCCOCCOCCOCCNC(=O)COC[C@@H]1[C@H]2CCC#CCC[C@H]21 2049382338 GQTSPAHINKYTJN-KSLSAIHYSA-N 572.743 2.181 30 10 KEEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C[C@@H]1CCO 2282338398 RAOGSHTYCXFJFT-HNNXBMFYSA-N 502.464 2.040 30 10 KEEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)[C@](C)(CO)C1 2282852600 RESLOGKYUWAUBO-NRFANRHFSA-N 502.464 2.040 30 10 KEEE CCn1c(N2C[C@H](C)O[C@H](C)C2)c(C=C2SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314463268 ZYWPHCQQTRNCDX-LZWOXQAQSA-N 536.701 2.050 30 10 KEEE CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(OC(C)=O)c4ccccc43)c(=O)n2[C@@H]1c1ccc(C)cc1 631419 LLVITBJLWCNIGG-HOGKFDNTSA-N 517.563 2.302 30 10 KEEE CN1/C(=C/C(=O)COC(=O)[C@H]2C[C@@H](O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])C(C)(C)c2ccccc21 1615182224 ZNITWDSKDFRUSI-RROYJYQASA-N 529.571 2.143 30 10 KEEE COc1ccc(CCn2cc(OCc3ccc(C#N)cc3)c(=O)cc2CN(CCO)CCO)cc1OC 1870348577 CYCWDZLBTDFJFO-UHFFFAOYSA-N 507.587 2.345 30 10 KEEE CN(CC(=O)N1CCC(COc2nccnc2C#N)CC1)c1nc2c(S(C)(=O)=O)cccc2s1 1891982519 UBTZSAIGMRRNQC-UHFFFAOYSA-N 500.606 2.115 30 10 KEEE CC(C)(C)OC(=O)N[C@@](C)(CO)CNS(=O)(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1 2282499444 PFNSEBABZBJGRE-OAQYLSRUSA-N 504.842 2.193 30 10 KEEE CC(=O)N[C@@H]1[C@H](Oc2ccc(C(=O)C=Cc3ccco3)cc2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 2297478054 OQUGHBWMRWLNMR-LXSUACKSSA-N 543.525 2.211 30 10 KEEE COc1cc(C=Nn2c(C)nnc2SCC(=O)Nc2nccs2)ccc1OCCN1CCOCC1 2321132640 WKCIBXOMFFOURO-UHFFFAOYSA-N 517.637 2.376 30 10 KEEE CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H](CS(=O)(=O)c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 208080503 HAQUTYPQRWQXBU-UYAOXDASSA-N 566.530 2.337 30 10 KEEE 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]1O)C2=O 575133015 DWFFHRSGCPBMKD-AJLODSJCSA-N 560.644 2.473 30 10 KEEE CCCCCCCCn1cc(OCC(=O)NCCN(CC)CC)c(=O)cc1CN1CCN(CCO)CC1 1870535434 UEGHURVWYTZSGD-UHFFFAOYSA-N 521.747 2.156 30 10 KEEE CC(C)(C)OC(=O)N1CC[C@](CO)(NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2282310601 WOOBGRIPDIKRQV-FQEVSTJZSA-N 522.882 2.351 30 10 KEEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1C(=O)N1CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC1 2282683655 GMVUPMJIMHHBPY-UHFFFAOYSA-N 564.493 2.044 30 10 KEEE COc1ccc(CCc2nnc(SCC(N)=O)n2N=Cc2cc(OC)c(O)c(OC)c2)cc1OC 2326183270 MBYOLZQVBCJHEA-UHFFFAOYSA-N 501.565 2.263 30 10 KEEE O=C(CCCCC[C@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC1=O)[C@@H]1CO1 85598466 GXVXXETYXSPSOA-LYBGTFSKSA-N 602.732 2.239 30 10 KEEE N#Cc1ccccc1NC(=O)[C@@H](CO)NC(=O)c1cc(-c2ccc(Cl)cc2)n([C@@H]2CCS(=O)(=O)C2)n1 1866636501 UIHGVLUMRDGQPV-WIYYLYMNSA-N 527.990 2.164 30 10 KEEE COC(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)N2CCC(COc3nccnc3C#N)CC2)cc1 1892297801 FQZLRGSJGOWKOZ-JOCHJYFZSA-N 542.618 2.387 30 10 KEEE COC(=O)c1ccc([C@H]2C(=C(O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCN2CCOCC2)cc1 2296088912 WRULVEVRYPAUAB-QHCPKHFHSA-N 518.570 2.492 30 10 KEEE CC(=O)O[C@H](C)/C=C/C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@@H]2O[C@H](CC(=O)O)C[C@]3(CO3)[C@@H]2O)O[C@@H]1C 2325712037 GJKQDOMCDFJANR-RJNNCUMTSA-N 535.634 2.447 30 10 KEEE COc1ccccc1OCc1nnc(SCC(N)=O)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2328261354 QNYQHDAWBBHZAO-UHFFFAOYSA-N 500.493 2.005 30 10 KEEE C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(N/N=C/c4cnn(C)c4)n3)cc2)C1 20837545 MKZSEKNGSZHPLX-WPZNHYQYSA-N 517.641 2.136 30 10 KEEE C=CCn1c(=C2C(=O)N(c3cccc(S(=O)(=O)O)c3)N=C2C)sc(=C2Sc3ccc(OC)cc3N2C)c1=O 725325449 HAKVUJHKZYVNIJ-UHFFFAOYSA-N 570.674 2.232 30 10 KEEE C=CCn1cc(OCCCN2C(=O)c3ccccc3C2=O)c(=O)cc1CNc1ccc(S(N)(=O)=O)cc1 1870800287 SBOXBULWFSKXOA-UHFFFAOYSA-N 522.583 2.359 30 10 KEEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)[C@@H]3SCC(=O)N(C4CC4)[C@@H]3c3cccnc3)CC2)CC1 1890448383 UMZPDPNGRXTVAV-VSGBNLITSA-N 539.746 2.266 30 10 KEEE COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCN(C(=O)OC)C3)cc1 60319872 VRXAYFIMPXSIBN-UHFFFAOYSA-N 536.632 2.280 30 10 KEEE COc1ccc(C(C)=NNc2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@H](O)COc2ccccc2C)cc1 254696615 WOEKLIWWZBUCMO-IBGZPJMESA-N 506.563 2.027 30 10 KEEE C[C@H]1C[C@@H](C)C(=O)C=C[C@@H](C)[C@@H]([C@@H](C)O)OC(=O)[C@H](C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O 936069518 SXXXXTQMWPXIES-IDMNPYGHSA-N 525.683 2.369 30 10 KEEE in-vitro CC(=O)O[C@@H]1O[C@](COCc2ccccc2)(COS(C)(=O)=O)[C@@H](OCc2ccccc2)[C@@H]1OC(C)=O 1307230354 DZNOYTCPAYPNAK-CXSMSNRLSA-N 522.572 2.355 30 10 KEEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCNC=O)[C@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1F 1862647370 BLPUNGZONZUIRP-NRFANRHFSA-N 515.450 2.228 30 10 KEEE C=CCn1cc(OCC(=O)Nc2nc(C)c(C(=O)OCC)s2)c(=O)cc1CN(CCOC)CCOC 1870587178 GMHAYLZMOHEKIJ-UHFFFAOYSA-N 522.624 2.088 30 10 KEEE C=CCN(CC=C)c1nc(=NCc2ccc(S(N)(=O)=O)cc2)[nH]c(=Nc2cccc([N+](=O)[O-])c2C)[nH]1 1871645724 OQBUSKJODKMCHC-UHFFFAOYSA-N 510.580 2.114 30 10 KEEE CC(C)(C)OC(=O)N[C@H]1CC[S@@](=O)(=NS(=O)(=O)c2ccccc2B2OC(C)(C)C(C)(C)O2)C1 2282843472 NXARSCRQNNEZJD-ZZQXMTQJSA-N 500.448 2.440 30 10 KEEE Cc1c(/C=C2\SC(=S)N(C3CCCCC3)C2=O)c(N2CCN(CCO)CC2)n(C)c(=O)c1C#N 33389605 HDGZPSPTRDJUJY-ZHZULCJRSA-N 501.678 2.214 30 10 KEEE CCNS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3cccc([N+](=O)[O-])c3)n2)cc1 1084234716 UNKDMTULTDXNEP-UHFFFAOYSA-N 504.554 2.188 30 10 KEEE C[C@@]12CC[C@@H](NC(=O)CCC(=O)ON3C(=O)CCC3=O)C[C@@H]1CC[C@H]1[C@H]2C[C@H](O)[C@@]2(C)[C@H](C3=CC(=O)OC3)CC[C@@]12O 1085216832 AVQGRLJRQILBRQ-ABTVWJCGSA-N 586.682 2.086 30 10 KEEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCNC(C)=O)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1OC 1863854994 HOHPPYUTIFYOJP-HHHXNRCGSA-N 583.638 2.138 30 10 KEEE COc1cc(C(=O)NCC(=O)Nc2c(C#N)nnn2-c2ccc(Br)cc2)cc(OC)c1OC 1870140434 RCIWZWZNJQUILW-UHFFFAOYSA-N 515.324 2.296 30 10 KEEE CC(C)(C)OC(=O)N[C@@H]1C[C@@]2(NS(=O)(=O)c3sccc3B3OC(C)(C)C(C)(C)O3)CO[C@H]1C2 2282340829 KFUFDYZVUYQZBV-WIEQDCTASA-N 500.448 2.150 30 10 KEEE CC(C)(C)OC(=O)N[C@H]1C[C@@]2(NS(=O)(=O)c3cscc3B3OC(C)(C)C(C)(C)O3)CO[C@H]1C2 2282870636 VOVKVDNLZLXBRK-GXZWQRSESA-N 500.448 2.150 30 10 KEEE Cn1c(=O)c2c(nc(N/N=C/c3c(F)cccc3Cl)n2C[C@H](O)COc2ccccc2)n(C)c1=O 33896739 ZZPBECKBUHQHHR-JWHVREMKSA-N 500.918 2.112 30 10 KEEE CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3ccc(C(=O)OC)cc3)n2N)cc1 104457546 MTMLZQAHDSYRDB-VSRRSJTHSA-N 560.662 2.032 30 10 KEEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(CCO)CC2)=C(N)Oc2c1c(CC)nn2-c1ccccn1 1865224007 AIHDGPJBJUSXOT-XMMPIXPASA-N 530.629 2.226 30 10 KEEE COc1ccc(Cl)cc1N1C[C@H](C(=O)Nc2c(C#N)nnn2-c2ccc3c(c2)C(=O)N(C)C3=O)CC1=O 1870150331 CALUTHZZBIRBSM-GFCCVEGCSA-N 519.905 2.018 30 10 KEEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1O 2282325659 IBHSSCNLEWEMPW-CABCVRRESA-N 502.464 2.004 30 10 KEEE CC(C)(C)OC(=O)N1C[C@@H](NS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C[C@@H](F)C1 2282493620 UTIVYDRWISNNJD-KGLIPLIRSA-N 505.443 2.209 30 10 KEEE COc1cc(C=Nn2c(Cc3ccccc3)nnc2SCC(N)=O)ccc1OCCN1CCOCC1 2330479809 HAXIDZIIKSWLDC-UHFFFAOYSA-N 510.620 2.048 30 10 KEEE CC(C)Oc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)N=C(N)N)cc1 14668439 DIXMQZJDAKKEJK-UHFFFAOYSA-N 514.427 2.325 30 10 KEEE COc1ccc(OC)c(NC(=O)CSc2nnc(N/N=C/c3cc(OC)c(OC)c(OC)c3)n2N)c1 20827322 MBWUABDRZCCZDZ-BHGWPJFGSA-N 517.568 2.212 30 10 KEEE CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CCN(C(=O)OC)C4)cc2)CC1 60319863 IQCJJHCVEYLTTR-UHFFFAOYSA-N 561.642 2.459 30 10 KEEE C=CCSc1nnc(NC(=O)CSc2nnc(NN=Cc3cc(OC)c(OC)c(OC)c3)n2N)s1 1083967293 SBDVWJABYUKRLV-UHFFFAOYSA-N 537.653 2.324 30 10 KEEE C=CCN(CC=C)c1nc(NC(=O)[C@H](C(C)C)N2C(=O)c3ccccc3C2=O)n([C@H]2CCS(=O)(=O)C2)n1 1870002313 JNLOZQRFRSYYPF-PXNSSMCTSA-N 526.619 2.075 30 10 KEEE COc1ccc(OC)c(/C=N/Nc2nc(SCCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n[nH]2)c1 20837328 HFNXDNCHKMJAGK-WSDLNYQXSA-N 505.582 2.036 30 10 KEEE COc1ccc(OC[C@H](O)Cn2c(NN=C(C)c3cccc([N+](=O)[O-])c3)nc3c2c(=O)nc(O)n3C)cc1 254590424 UNBOFMLPGRVSOI-QGZVFWFLSA-N 523.506 2.028 30 10 KEEE NC(=O)CSc1nnc(NC(=O)CSc2n[nH]c(NN=Cc3c(O)ccc4ccccc34)n2)s1 1083989170 HZPDNBMIAXJLTD-UHFFFAOYSA-N 515.606 2.269 30 10 KEEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(O)c([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2 1862610297 HMQWSWPHFUULQD-QHCPKHFHSA-N 525.514 2.372 30 10 KEEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)CCCS(=O)(=O)c3ccc(F)cc3)CC2)CC1 1890467965 CZFFCDRPZYQYIA-UHFFFAOYSA-N 507.672 2.417 30 10 KEEE C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C=NCC#N)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)C[C@H](O)[C@@H]1O 2297638776 RAMCBZHYSSVMCY-PMVFCHIISA-N 572.699 2.175 30 10 KEEE C=CCCCCCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCCCC=C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O 255975138 GUIXTMWWAGIILB-LGYYRGKSSA-N 813.054 2.024 30 10 KEEE CC(=O)c1ccc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N3CCN(CCO)CC3)C2=O)cc1 526694075 DQECXJOJINOJPN-UHFFFAOYSA-N 505.600 2.260 30 10 KEEE CCN1C[C@]2(COC)CC[C@H](OC)[C@]34[C@H]2[C@@H](OC)[C@H]([C@@H]13)[C@@]1(O[C-](C)O)C[C@H](OC)[C@]2(O)C[C@@H]4[C@@H]1[C@@H]2O[C-](O)C1=C=C=C(OC)C#C1 585661065 MPHYELPIOIVWEP-HLPIQHASSA-N 641.758 2.291 30 10 KEEE COc1cc(C=NNc2nc(SCC(=O)NCCc3ccc(OC)c(OC)c3)n[nH]2)c([N+](=O)[O-])cc1O 1084159486 RMNFJKZPSANPAF-UHFFFAOYSA-N 531.551 2.341 30 10 KEEE COc1cc(Br)cc(/C=N/Nc2cnn([C@H]3CCS(=O)(=O)C3)c(=O)c2Br)c1O 1873526866 ARDBNSAXELYAGM-GBCOYWTISA-N 536.202 2.288 30 10 KEEE CC(C)N1C(=O)CS[C@@H](C(=O)NCC2CCN(S(=O)(=O)C3CC3)CC2)[C@@H]1c1ccc(C#N)cc1 1891599161 HDJWSAUSHLCIFB-XZOQPEGZSA-N 504.678 2.272 30 10 KEEE COC(=O)c1[nH]n(-c2ccc(C#N)cc2)c(=O)c1CCOC(=O)[C@H](Cc1c[nH]c2cc(F)ccc12)NC(C)=O 2087921632 MQUFTMPVGBSZLP-QHCPKHFHSA-N 533.516 2.277 30 10 KEEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C(=CNCC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C(=O)C[C@@H]1C)C2=O 2297633220 OXWRNDXDRBJKSC-HWBAAYANSA-N 596.036 2.130 30 10 KEEE Cc1c(/C=C2/SC(=S)N(CC(=O)O)C2=O)c(N2CCN(c3ccc(F)cc3)CC2)n(C)c(=O)c1C#N 100992908 YTXFZVSIUYEEOT-YBFXNURJSA-N 527.603 2.317 30 10 KEEE COc1cc([C@H]2/C(=C(/O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC 103112133 RKFSTWZGZQOTDT-JRURIKFDSA-N 536.585 2.422 30 10 KEEE CCN(CCO)Cc1cc(=O)c(OCC(=O)Nc2sc3c(c2C#N)CCC3)cn1CCCCCO 1870324767 ZAHADBVRGPZDAI-UHFFFAOYSA-N 502.637 2.264 30 10 KEEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)N=c2nc3nc(C)cc(C)n3[nH]2)cn1CCCCCCO 1870430259 JUVBOSLAZSONFX-UHFFFAOYSA-N 523.638 2.069 30 10 KEEE O=c1c(Br)c(N/N=C/c2ccc(O)c(Br)c2)cnn1[C@H]1CCS(=O)(=O)C1 1873526939 DBCNTSBNNFQKBN-UTUJXRGNSA-N 506.176 2.280 30 10 KEEE CC(C)(C)OC(=O)NCC1(NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)COC1 2267704174 JKVTXMWVWXIIAX-UHFFFAOYSA-N 508.855 2.273 30 10 KEEE Cc1ccc(S(=O)(=O)N=C(CN2CCOCC2)N2CCN(S(=O)(=O)c3ccccc3)[C@@H]2C(C)C)cc1 2294347114 AZKHRUKPQQWYGX-RUZDIDTESA-N 534.704 2.403 30 10 KEEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C(=CNCCc3ccc(S(N)(=O)=O)cc3)C(=O)C[C@H]1C)C2=O 2297628869 CVWZRSNVIISJHQ-SHZVTRLKSA-N 549.001 2.213 30 10 KEEE Cn1c(=O)c2c(nc(Sc3n[nH]c(NN=C(Cc4ccccc4)Cc4ccccc4)n3)n2C)n(C)c1=O 20908901 ISOQOJVXWDLDIM-UHFFFAOYSA-N 515.603 2.493 30 10 KEEE C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 253634932 WOOPUJXMROOOPP-KSYIBZFCSA-N 897.109 2.229 30 10 KEEE in-vitro O=C(CSc1n[nH]c(NN=Cc2cc(Cl)ccc2O)n1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 1084022861 CWSKPASCVHGIJQ-UHFFFAOYSA-N 552.038 2.361 30 10 KEEE CCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO[C@@H]1O[C@H](CS(=O)(=O)O)[C@H](O)[C@H](O)[C@H]1O 1534688776 PVPLOFLVMFDWJG-QWNRYGDSSA-N 556.715 2.084 30 10 KEEE biogenic 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)N1CCC[C@@H]1C(=O)O 1565537157 GIZFZIKMEJJING-IJVQSOPYSA-N 557.640 2.397 30 10 KEEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCN(Cc3nnnn3-c3ccc(F)cc3)CC2)[C@H]1c1ccc(C#N)cc1 1892000957 RBVXPHBFYVNUOL-FTJBHMTQSA-N 548.648 2.411 30 10 KEEE CC(C)(C)OC(=O)NC1(CO)CCN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CC1 2282489075 FLTXFLPHSJIJMC-UHFFFAOYSA-N 502.464 2.088 30 10 KEEE CC(C)(C)OC(=O)N1CC[C@H](OCCNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282859420 MIMJQENMRXLZHD-INIZCTEOSA-N 502.464 2.352 30 10 KEEE C#CCn1c(=NC(=O)c2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)sc2cc(S(N)(=O)=O)ccc21 254898547 VBNYAPKXNBYYNX-MRXNPFEDSA-N 532.669 2.145 30 10 KEEE Cc1c(Cl)ccc2c1NC(=O)[C@]21N[C@@H](CC(N)=O)[C@@H]2C(=O)N(c3sc4c(c3C#N)CCCC4)C(=O)[C@@H]21 1565531735 SRSIIWWJRGRROL-OVYRPRKUSA-N 524.002 2.261 30 10 KEEE C/C(=N/OCC(=O)O[C@@H](C)C(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C)c1ccc2c(c1)OCO2 59485840 OCSMQVFUWUPZGX-GMQKBEEJSA-N 505.549 2.285 30 10 KEEE C=CCNC(=O)C1=C(N)Oc2c(c(CCC)nn2C)[C@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1864284406 KHHHDVKLSVXPBM-JOCHJYFZSA-N 511.623 2.089 30 10 KEEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCCNC=O)=C(N)Oc2c1c(CC)nn2-c1ccccn1 1864327527 VSZJQAHUZKBIEH-QFIPXVFZSA-N 502.575 2.341 30 10 KEEE CS[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1NS(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2282493312 VRXSTKPDONDFSS-ZFWWWQNUSA-N 519.520 2.213 30 10 KEEE COc1cc([C@H](C)OC(=O)ON2C(=O)CCC2=O)c([N+](=O)[O-])cc1OCCCC(=O)NCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12 2333120642 WXAMRLAFOFNACR-BIFUZKRRSA-N 840.906 2.049 30 10 KEEE COc1ccc(/C(C)=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)[nH]2)cc1 104443073 ISRJNMUJFFAOPJ-WPWMEQJKSA-N 558.690 2.316 30 10 KEEE CCOC(=O)C1=C(C)N=c2sc(=C3C(=O)N(OC(C)=O)c4ccccc43)c(=O)n2[C@@H]1c1ccc(C)cc1 254630658 LLVITBJLWCNIGG-JOCHJYFZSA-N 517.563 2.302 30 10 KEEE CO[C@H]1C[C@@H](C)CC2=C(O)C(=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 263600825 KKZJVQQMUCBLHR-PFDYKGEWSA-N 546.617 2.320 30 10 KEEE biogenic COc1ccc(N2NOC(=O)/C2=C/C(=NC(=O)c2ccccc2)C(=O)N2CCN(c3ccccn3)CC2)cc1 585673418 DSKFWHXLPVPRHM-ZFDNQNMHSA-N 526.553 2.387 30 10 KEEE COc1cc(C(=O)NCC(=O)Nc2c(C#N)nnn2-c2cccc(Br)c2)cc(OC)c1OC 1870140259 HDIWDEXXDDXQRI-UHFFFAOYSA-N 515.324 2.296 30 10 KEEE CCc1nnc(SCC(=O)NCc2ccco2)n1N=Cc1ccc(OCCN2CCOCC2)c(OC)c1 2321010219 CKHLPXHULUEQSU-UHFFFAOYSA-N 528.635 2.444 30 10 KEEE C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OC)=C(C)N=3)c2ccccc21 631453 UFRCBMHODYHPOI-MOBKVPTQSA-N 501.564 2.320 30 10 KEEE Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccc(F)cc1)n2C[C@@H](O)COc1ccc(Br)cc1 109789948 FWUGYURPWWNWNC-DTKBVBGUSA-N 531.342 2.211 30 10 KEEE O=C(CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21)NCCOCCOCCOCCNC(=O)OC[C@H]1[C@H]2CCC#CCC[C@H]21 169724539 LZIHJLCCQAFQSO-LJNMJUOLSA-N 594.775 2.044 30 10 KEEE 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](N(C)C)[C@@H]1O 1848438327 SUBWVHAACKTENX-XKASNRGHSA-N 698.895 2.054 30 10 KEEE O=C(O)CCOCCOCCOCCC(=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21 1857792020 DFWYJBUGZUVHFC-UHFFFAOYSA-N 508.571 2.354 30 10 KEEE C=CCOC(=O)c1sc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(OCC)cc3)CC2)nc1C 1858633557 LAIAZUXIOIXVLH-UHFFFAOYSA-N 508.622 2.138 30 10 KEEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)[C@@H]3CCCCN3S(=O)(=O)c3ccccc3)CC2)CC1 1890953200 XRYIHRMLXRUINU-MHZLTWQESA-N 530.735 2.267 30 10 KEEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCN(c3cncc(N4CCCC4=O)n3)CC2)[C@H]1c1ccc(C#N)cc1 1891425846 QGSYVFMYAVNJPF-FTJBHMTQSA-N 533.658 2.217 30 10 KEEE C=CCN(CC=C)S(=O)(=O)Nc1c(I)nc(C)nc1I 2178371349 MFERRSOTTPDSPC-UHFFFAOYSA-N 520.134 2.325 30 10 KEEE Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@]3(COS(=O)(=O)c4ccc(C)cc4)OC(C)(C)O[C@@H]3[C@@H]2O)cc1 1678692 RWMGKKKBAWACGX-ZZLPTCMGSA-N 528.601 2.022 30 10 KEEE biogenic Cc1cccc(OC[C@H](O)Cn2c(N/N=C/c3cc(Br)ccc3O)nc3c2c(=O)[nH]c(=O)n3C)c1 106922313 XQQOUFXRWWDQTQ-DTKBVBGUSA-N 543.378 2.086 30 10 KEEE CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3[C@H](O)C[C@]21C)C(=O)O 1565537121 LNEUAHGGGCFWPJ-YONBDBCNSA-N 561.672 2.338 30 10 KEEE C[C@]12CC[C@H](OCC(=O)ON3C(=O)CCC3=O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O 1848439726 IWCVYXANPDHWIS-JMVVCDPZSA-N 545.629 2.207 30 10 KEEE COc1cc(/C=N/n2c(COc3ccccc3)nnc2SCC(N)=O)ccc1OCCN1CCOCC1 1874383405 OKHOVBNTCLYXQP-JVWAILMASA-N 526.619 2.036 30 10 KEEE Cc1nnc2ccc(N3CCN(C(=O)[C@H]4SCC(=O)N(C(C)C)[C@@H]4c4ccc(C#N)cc4)CC3)nn12 1890892836 CFFSXWNCDSTZDJ-RPWUZVMVSA-N 504.620 2.047 30 10 KEEE Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCC(OCC#CCN4CCN(C(C)C)CC4)CC3)C2)cc1 1890976901 SCHBMRLIRSTXIR-SANMLTNESA-N 544.762 2.433 30 10 KEEE CC(C)(C)OC(=O)N[C@@]1(C(=O)N=c2nc(B3OC(C)(C)C(C)(C)O3)[nH]s2)CCN(Cc2ccccc2)C1 2248401033 FAMJBXCKZAQQMW-VWLOTQADSA-N 529.472 2.367 30 10 KEEE CC1(C)OB(c2scnc2CS(=O)(=O)NC2CC(NC(=O)OCc3ccccc3)C2)OC1(C)C 2255794756 OVFTXUHLFRXLKL-UHFFFAOYSA-N 507.443 2.319 30 10 KEEE Cn1nc(C(=O)N[C@@H]2COCCN(C(=O)OCc3ccccc3)C2)c(B2OC(C)(C)C(C)(C)O2)c1Cl 2282541847 AEBCDFYOZPOCNV-KRWDZBQOSA-N 518.807 2.140 30 10 KEEE COC(=O)[C@H](Cc1ccccc1)NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@@H](O)[C@@H]3[C@@]2(C)CC1 2297639487 WKOIITGIIRRQGT-GGTUWNNQSA-N 596.721 2.486 30 10 KEEE CCOC(=O)C1CCN(c2c(C=C3SC(=S)N(CCC(=O)O)C3=O)c(C)c(C#N)c(=O)n2C)CC1 2314457224 ATMJDIMPUOUMDN-UHFFFAOYSA-N 518.617 2.021 30 10 KEEE Cn1c(=O)nc(O)c2c1nc(NN=Cc1c(Br)ccc(O)c1C(=O)O)n2Cc1ccccc1 2327753999 LCFPZRAPORYPAH-UHFFFAOYSA-N 513.308 2.496 30 10 KEEE COC[C@@H]1OC(=O)C(=CN(C)CCCN(C)C)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@H](O)CC[C@@H]34)[C@@]21C 2333240195 YDFKITVDFUHUQY-VXBRCPSBSA-N 546.661 2.136 30 10 KEEE COc1ccc(O)c(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)[nH]2)c1 104435802 WXUOHTNMDDUJRV-BUVRLJJBSA-N 561.646 2.107 30 10 KEEE C=CCOC(=O)[C@@H]1O[C@H](OC(=O)CC[C@H](C)[C@@H]2CC[C@@H]3[C@@H]4[C@@H](O)C[C@@H]5C[C@@H](O)CC[C@@]5(C)[C@H]4CC[C@]23C)[C@@H](O)[C@H](O)[C@H]1O 575627156 NMNJPAKLCVDDJX-NSQQCWIJSA-N 608.769 2.473 30 10 KEEE COc1cc([C@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2CCNC(C)=O)ccc1OCCN1CCOCC1 1863981634 DMRXZKOISCTFJD-VWLOTQADSA-N 559.566 2.399 30 10 KEEE N#Cc1ccc(NC(=O)[C@H](CO)NC(=O)c2cc(-c3ccc(Cl)cc3)n([C@@H]3CCS(=O)(=O)C3)n2)cc1 1866635874 QFJBPHGKIPKGJW-CTNGQTDRSA-N 527.990 2.164 30 10 KEEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCC(OCC#CCN3CCN(C)CC3)CC2)[C@H]1c1ccc(C#N)cc1 1890405924 PKADSZFVEBOOPP-VSGBNLITSA-N 537.730 2.210 30 10 KEEE C=CCO[C@H]1[C@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@H](O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](COCc2ccccc2)O[C@@H](OC)[C@H]1NC(C)=O 575416466 AKMNBGCBZAVJTF-ZBWQCTBHSA-N 701.766 2.202 30 10 KEEE COCCSc1nnc(NC(=O)CSc2n[nH]c(NN=Cc3ccc(C(=O)OC)cc3)n2)s1 1084065328 MBTYGFUJKPPIBL-UHFFFAOYSA-N 508.611 2.358 30 10 KEEE N#Cc1cccc(NC(=O)NS(=O)(=O)c2ccc(CCNC(=O)CN3C(=O)c4ccccc4C3=O)cc2)c1 1858993748 WJGNGURURBAJOJ-UHFFFAOYSA-N 531.550 2.024 30 10 KEEE N#Cc1ccccc1NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1 1866648906 SWPFZQDXDPUCLL-ZCYQVOJMSA-N 567.645 2.204 30 10 KEEE C=CCN(CC=C)c1nc(=NCCN2C(=O)CSC2=O)[nH]c(=Nc2ccc(Cl)c([N+](=O)[O-])c2)[nH]1 1871576623 AWNUSZSKXNQGQJ-UHFFFAOYSA-N 504.960 2.306 30 10 KEEE CCN1CCN(CC#CCOC2CCN(C(=O)C3CCN(C(=O)NCc4cccs4)CC3)CC2)CC1 1891350546 JPTDYDBGQUVLNP-UHFFFAOYSA-N 515.724 2.318 30 10 KEEE CC(C)(C)OC(=O)N1CCSC[C@H](NS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C1 2282415332 GOEPIAMTFCBVEW-CQSZACIVSA-N 519.520 2.214 30 10 KEEE CC(C)(C)OC(=O)N[C@@H]1CCOC[C@H]1NS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282503222 WQSZNXXZISPTON-HZPDHXFCSA-N 502.464 2.149 30 10 KEEE CC(C)(C)OC(=O)N1CCOC[C@H](NS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2282843523 OWHHINSTDOGDCO-MRXNPFEDSA-N 502.464 2.103 30 10 KEEE C[C@H](NC(=O)OC(C)(C)C)[C@@H]1CN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CCO1 2282865826 ZGDTYRSURKBDKN-HOCLYGCPSA-N 502.464 2.350 30 10 KEEE CN1/C(=C/C(=O)COC(=O)[C@@H]2C[C@H](O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])C(C)(C)c2ccccc21 6143244 ZNITWDSKDFRUSI-XQWFKHRNSA-N 529.571 2.143 30 10 KEEE C=C(CO[C@@H]1[C@@H]2O[C@H](c3ccccc3)OC[C@@H]2O[C@@H](OCC#Cc2ccc(O)c(C(=O)OC)c2)[C@H]1NC(C)=O)C(=O)OCC 100032356 FDFWTDBKYXIHJM-JKVKBUBOSA-N 609.628 2.395 30 10 KEEE COc1cc([C@@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1OCCN1CCOCC1 1863938474 ZAJLTZOMWIESAB-MUUNZHRXSA-N 581.666 2.412 30 10 KEEE C=CCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccccc1OCc1ccccc1Cl 1865722052 JCNWGXTUDJLWGG-IBGZPJMESA-N 508.962 2.313 30 10 KEEE N#Cc1ccc(NC(=O)[C@@H](CO)NC(=O)c2cc(-c3ccc(Cl)cc3)n([C@H]3CCS(=O)(=O)C3)n2)cc1 1866635876 QFJBPHGKIPKGJW-PZJWPPBQSA-N 527.990 2.164 30 10 KEEE N#Cc1ccccc1NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1 1866648904 SWPFZQDXDPUCLL-NOZRDPDXSA-N 567.645 2.204 30 10 KEEE C=CCN(CC=C)C(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1ccc(N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1 1868810941 OOKXJUASEINJJK-IXCJQBJRSA-N 566.724 2.243 30 10 KEEE COC1(CCNC(=O)OC(C)(C)C)CN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282416309 UJIOFYDUTSTOMZ-UHFFFAOYSA-N 502.464 2.352 30 10 KEEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1C[C@H](O)C[C@@H](NC(=O)OC(C)(C)C)C1 2282835925 ZQHAIXHQUHPYQG-HUUCEWRRSA-N 502.464 2.004 30 10 KEEE COc1cc(C=NNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OCc1ccc([N+](=O)[O-])cc1 254440317 CSVHTVQAFYNHPE-UHFFFAOYSA-N 550.576 2.487 30 10 KEEE C=CCNC(=O)C1=C(N)Oc2c(c(CCC)nn2C)[C@@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1864284407 KHHHDVKLSVXPBM-QFIPXVFZSA-N 511.623 2.089 30 10 KEEE CCN1CCN(Cc2cc(=O)c(OCC(=O)Nc3sc4c(c3C#N)CCC4)cn2CCCOC)CC1 1870324196 YULDOAXUGZQZGC-UHFFFAOYSA-N 513.664 2.462 30 10 KEEE C[C@H](NS(=O)(=O)CCCCN1C(=O)c2ccccc2C1=O)c1nscc1B1OC(C)(C)C(C)(C)O1 2130084457 BELUWWDVHXQACH-HNNXBMFYSA-N 519.454 2.499 30 10 KEEE CC1(C)OB(c2ccc(CNS(=O)(=O)C[C@](C)(F)CN3C(=O)c4ccccc4C3=O)cc2)OC1(C)C 2164494205 SKLJRDVZBZABLV-RUZDIDTESA-N 516.400 2.430 30 10 KEEE COCCN(CCNS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1)C(=O)OC(C)(C)C 2282500140 VTTMZNGSYAHDKC-UHFFFAOYSA-N 504.480 2.350 30 10 KEEE C=CCOc1cn(CCN2C(=O)CSC2=O)c(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1=O 1870388223 MSJSEGHUONWRMV-UHFFFAOYSA-N 513.576 2.339 30 10 KEEE CC1(C)OB(c2ccc(CNS(=O)(=O)C[C@](C)(F)CN3C(=O)c4ccccc4C3=O)s2)OC1(C)C 2108234024 LKWIZNYSHUIVDX-HSZRJFAPSA-N 522.429 2.491 30 10 KEEE CC1(C)OB(c2ccc(Cl)c(NS(=O)(=O)CCCN3C(=O)c4ccccc4C3=O)n2)OC1(C)C 2224167323 YHXBSCYZKSMECY-UHFFFAOYSA-N 505.789 2.462 30 10 KEEE CCOc1cc([C@H]2C(=C(O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCCOC)ccc1O 2297746960 RCGJDAPAUIZFSM-QFIPXVFZSA-N 518.588 2.499 30 10 KEEE COC(=O)c1ccc(CSc2nnc(CNC(C)=O)n2N=Cc2cc(OC)c(OC)c(OC)c2)o1 2330752793 OZBGYQHKONZECA-UHFFFAOYSA-N 503.537 2.494 30 10 KEEE CN1C(=O)[C@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21 101075541 CYRPOTCHVYNAED-WJOKGBTCSA-N 608.717 2.292 30 10 KEEE COc1cc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@](C)(CC[C@]4(O)[C@@](C)(CO)C=CC(=O)[C@]42C)O3)cc(OC)c1OC 139969451 PXIKKOJKOBCLTQ-ZCCUTQAASA-N 542.581 2.426 30 10 KEEE CC1(C)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@@]21C 1775963323 LPLVUJXQOOQHMX-MEBZPBFLSA-N 822.942 2.246 30 10 KEEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCNC=O)[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1C 1862410308 GBLJVVJXPIZHTJ-JOCHJYFZSA-N 511.487 2.397 30 10 KEEE CCN(CC)CCNC(=O)c1ccc(-n2nnc(C#N)c2NC(=O)CNC(=O)c2ccc(Cl)cc2)cc1 1870140463 SHSNIMPGILGNGK-UHFFFAOYSA-N 522.997 2.232 30 10 KEEE CCCNC(=O)CSc1nnc([C@@H]2CCCO2)n1/N=C/c1ccc(OCCN2CCOCC2)c(OC)c1 1874444754 KCMILRZOXFNKEM-XLKFHUSGSA-N 532.667 2.350 30 10 KEEE Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)NC[C@H]1CN(C(=O)OC(C)(C)C)CCN1Cc1ccccc1 2282332814 GUYNMCYBPIBWCB-NRFANRHFSA-N 575.541 2.119 30 10 KEEE CN([C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1F)S(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2369652086 ISANFHGWSNVBGC-HIFRSBDPSA-N 505.443 2.161 30 10 KEEE COC(=O)[C@H]1O[C@@H](Oc2c(Br)cc(C#N)cc2Br)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 100545860 MIVGLDQDRGFQPY-KVIJGQROSA-N 593.177 2.155 30 10 KEEE CCOc1ccc(-n2nnc(C#N)c2NC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)cc1OCC 1870140164 CEUDVIWKKHQDCH-UHFFFAOYSA-N 524.534 2.331 30 10 KEEE C=CCn1cc(OCC(=O)Nc2cc(C(C)(C)C)ccc2OC)c(=O)cc1CN1CCN(CCO)CC1 1870642927 WSQDCBVSKAIXLZ-UHFFFAOYSA-N 512.651 2.468 30 10 KEEE Cc1cc(S(=O)(=O)N2C[C@H](O)C[C@@H]2CNC(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282839541 FPTDQWVWXFTUNQ-HUUCEWRRSA-N 502.464 2.004 30 10 KEEE COC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)c1C 2297057210 SDVCCNJQDMFPDB-QFIPXVFZSA-N 526.546 2.470 30 10 KEEE Cc1cccc(OC[C@@H](O)Cn2c(NN=Cc3cc(Br)ccc3O)nc3c2c(O)nc(=O)n3C)c1 2327753895 XQQOUFXRWWDQTQ-INIZCTEOSA-N 543.378 2.498 30 10 KEEE CC(=O)O[C@H]1C[C@]2(O)C(COC(=O)[C@H](OC(=O)CC(C)C)C(C)C)=CO[C@@H](OC(=O)CC(C)C)[C@@H]2[C@@]12CO2 73173737 QPMVBTMUWDUUTJ-PXKJKYEHSA-N 540.606 2.425 30 10 KEEE COc1ccc(/C(C)=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)[nH]2)cc1OC 104438801 ASQHICCCSQNIBT-OGLMXYFKSA-N 588.716 2.325 30 10 KEEE O=[N+]([O-])c1cc(C=NNc2nncn2N=Cc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)ccc1N1CCOCC1 254387669 RIJVYAAKKBEJKV-UHFFFAOYSA-N 550.536 2.096 30 10 KEEE C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)O 757233524 AFNCNVVHWHXVIQ-YADHBBJMSA-N 500.573 2.474 30 10 KEEE CCCC[C@H](NC(=O)c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1)C(=O)Nc1cccc(C#N)c1 1866645956 AYZQYBJIYMTVIR-YADHBBJMSA-N 517.629 2.446 30 10 KEEE C=CCN(CC=C)C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1 1868642056 KNQBEIYKNNHRKG-DNQXCXABSA-N 548.658 2.328 30 10 KEEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCO[C@H](C(=O)N3CCC(F)(F)CC3)C2)[C@H]1c1ccc(C#N)cc1 1891477701 FGXJNOZSCQSULR-NNWRFLSQSA-N 520.602 2.437 30 10 KEEE CC1(C)OB(c2ccccc2CNS(=O)(=O)C[C@@](C)(F)CN2C(=O)c3ccccc3C2=O)OC1(C)C 2164490566 CGXHNAKHNOITNC-VWLOTQADSA-N 516.400 2.430 30 10 KEEE CC(C)(C)OC(=O)N1CC(O)(CCNS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2282833422 XDXNVJDCLNNVOZ-UHFFFAOYSA-N 522.882 2.351 30 10 KEEE C#CCN(C1CCN(C(=O)OC(C)(C)C)CC1)S(=O)(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)OC 2286039994 PMOJLERDDQEXLR-NRFANRHFSA-N 537.635 2.119 30 10 KEEE COCCc1noc(CCCNC(C)=C2C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@@]3(C)C2=O)n1 2297591129 GCKXCHKHBLNGAF-SANMLTNESA-N 511.531 2.363 30 10 KEEE COc1cc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc([N+](=O)[O-])cc3)n2N)cc(OC)c1OC 20920068 FSWHLFSSAGYKSC-FSJBWODESA-N 516.540 2.493 30 10 KEEE C=CCN1C(=O)/C(=N/NC(=S)Nc2ccccc2F)c2cc(S(=O)(=O)N3CCOCC3)ccc21 105377149 REWYLEITUFMHNR-LKUDQCMESA-N 503.581 2.070 30 10 KEEE 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]1O 257374426 ACTOXUHEUCPTEW-ICEPCJNOSA-N 843.065 2.325 30 10 KEEE N[S@](=O)(O)=C1C=CC(=NC(=O)CCn2c3c(sc2=O)[C@@H]2c4ccccc4OC[C@@H]2CS3)C=C1 585657651 KIBHZUITLCSPQQ-YJYMSZOUSA-N 503.627 2.443 30 10 KEEE CNC(=O)COc1cn(CCN2C(=O)CSC2=O)c(CSc2nc(C)c(C)c(C)c2C#N)cc1=O 1870304669 BWAQXCRMTCIAGU-UHFFFAOYSA-N 515.617 2.153 30 10 KEEE Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1C(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C 2255815336 MFYWECIXCIOUET-UHFFFAOYSA-N 537.467 2.211 30 10 KEEE CC(C)(C)OC(=O)NCC1(NS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CCOCC1 2282856221 PFDSJLCWZGKMRC-UHFFFAOYSA-N 502.464 2.400 30 10 KEEE CC(=O)N[C@@H]1[C@H](Oc2ccccc2C=CC(=O)c2ccncc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 2296748020 PZCKOVFFNWZNEJ-YTZCDUBRSA-N 554.552 2.013 30 10 KEEE COC(=O)c1cc2cc3c(c(O)c2c(=O)o1)O[C@]1(CC3)Cc2c(O)c3c(c(O)c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c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1)C(=O)Nc1ccccc1C#N 1866654869 ISOXQWORWBMLII-XXBNENTESA-N 503.602 2.056 30 10 KEEE CC[C@@](C)(NC(=O)c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1)C(=O)Nc1cccc(C#N)c1 1866655630 MPGJTHMAQHOVNU-NFBKMPQASA-N 503.602 2.056 30 10 KEEE Cc1nc(SCc2cc(=O)c(OCC(=O)NC[C@H]3CCCO3)cn2CCCO)c(C#N)c(C)c1C 1870301011 COZXKCYAQGYPCQ-HXUWFJFHSA-N 500.621 2.389 30 10 KEEE CC1(C)OB(c2scnc2CS(=O)(=O)N[C@H]2C[C@@H](NC(=O)OCc3ccccc3)C2)OC1(C)C 2255942735 OVFTXUHLFRXLKL-CALCHBBNSA-N 507.443 2.319 30 10 KEEE CC(C)(C)OC(=O)N1CC[C@H](NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)[C@H](O)C1 2282834944 ODTODYVYHOXZRB-UONOGXRCSA-N 522.882 2.349 30 10 KEEE OCC(CO)(CO)Nc1nc(NN=Cc2ccc(Cl)cc2)nc(NN=Cc2ccc(Cl)cc2)n1 16400453 WPLAIQKPIPEMEL-UHFFFAOYSA-N 505.366 2.198 30 10 KEEE 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=C\C=C(/C)C(=O)NC(=CC1=O)C2=O 138207114 QTQAWLPCGQOSGP-NCDYYCRSSA-N 560.644 2.408 30 10 KEEE CCOC(=O)c1sc(NC(=O)[C@H](CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)c(C#N)c1C 1865988177 GRXVLFJYLPRGAW-INIZCTEOSA-N 503.558 2.143 30 10 KEEE COc1cc(C(=O)N[C@H](CO)C(=O)N[C@@H](C#N)c2ccc(C)cc2)c(Br)c(OC)c1OC 1867463706 GLJSUVWUTSYOOD-JKSUJKDBSA-N 506.353 2.255 30 10 KEEE CC(=O)[C@@]12CCC=CC(=O)O[C@@H]3C[C@H]4O[C@@H]5C=C(C)CC[C@]5(COC(=O)C=C(CCO1)[C@@H]2O)[C@@]3(C)[C@@]41CO1 2080410514 LXIQXFWXXPJPEE-XGPHLWSGSA-N 528.598 2.500 30 10 KEEE Cn1cc(B2OC(C)(C)C(C)(C)O2)c(C(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)n1 2255815074 ICPPLGHGAIUNCH-UHFFFAOYSA-N 537.467 2.211 30 10 KEEE CC(C)(C)OC(=O)NC[C@H]1C[C@@H](CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CO1 2282347854 DERFWEXINSMPQU-LSDHHAIUSA-N 502.464 2.255 30 10 KEEE COCCNC(=S)N/N=C/c1cc(C)n(-c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c1C 111252157 MOJSUQGZRFOCDW-OVVQPSECSA-N 548.735 2.160 30 10 KEEE CC#CCn1c(N2CCC[C@H](NCCc3nc(Cn4c(=O)c5c(nc(N6CCC[C@H](N)C6)n5CC#CC)n(C)c4=O)nc4ccccc34)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C 1848440836 RYJQYUJRKHESAR-HEVIKAOCSA-N 957.117 2.173 30 10 KEEE CN1C(=O)c2ccc(NCc3cc(=O)c(OCc4ccc(C#N)cc4)cn3CCOCCO)cc2C1=O 1871254305 XOWMWYSYWHCRLU-UHFFFAOYSA-N 502.527 2.146 30 10 KEEE C=CCn1c(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc2c(N3CCN(C(C)=O)CC3)ncnc21 1873644820 KJZDLVVPMKTYLT-UHFFFAOYSA-N 502.623 2.290 30 10 KEEE CN1CCN(CC#CCOC2CCN(C(=O)c3ccc4c(c3)C(=O)N(c3ccccc3)C4=O)CC2)CC1 1891735612 MNVGCCJQUXRCBQ-UHFFFAOYSA-N 500.599 2.359 30 10 KEEE CC(C)(C)OC(=O)N1C[C@@H](O)[C@@H](CNS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2282308343 QDQSSIBDKPDBEU-GXTWGEPZSA-N 522.882 2.207 30 10 KEEE CC(C)(C)OC(=O)N[C@@H]1COC[C@H]1NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2282505146 ZJNBTKYCYKQCMI-HZPDHXFCSA-N 502.826 2.210 30 10 KEEE CC(=O)N[C@@H]1[C@H](Oc2ccc(C(=O)C=Cc3ccco3)cc2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 2297478055 OQUGHBWMRWLNMR-NNRJALBFSA-N 543.525 2.211 30 10 KEEE CCCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21 101068284 PGLUSBXKWDFUKJ-SSEXGKCCSA-N 596.706 2.148 30 10 KEEE COC(=O)c1ccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)n2N)cc1 104457779 SCPONMSXYDJNBZ-JFLMPSFJSA-N 586.700 2.376 30 10 KEEE COc1cccc(-c2cc(=C3C=CC(=N)C=C3)nc3c2=C(N)C(/C(O)=C2/C(=O)ONN2c2ccccc2)=[S+]3)c1 585673390 KVNHAHWTJUSWLQ-UHFFFAOYSA-O 536.593 2.001 30 10 KEEE COc1cc(C=NNc2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)n[nH]2)c([N+](=O)[O-])cc1O 1084066972 LBDMJBSFNQBVIE-UHFFFAOYSA-N 501.481 2.375 30 10 KEEE COC(=O)[C@H](Cc1ccccc1)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 1565536497 WKOIITGIIRRQGT-YTGKCSGSSA-N 596.721 2.486 30 10 KEEE N#Cc1cccc(NC(=S)N[C@@H]2CO[C@@H]3[C@@H]2OC[C@H]3n2nnnc2Oc2ccc(-n3ccnc3)cc2)c1 1616127567 IWQIZYZWKMUZKZ-YSFYHYPLSA-N 515.559 2.217 30 10 KEEE Nc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(O)c([N+](=O)[O-])c2)c1 1862563983 PNHQPCPCMSZTNX-OAQYLSRUSA-N 524.511 2.309 30 10 KEEE COc1cc(/C=N/n2c(SCC(N)=O)nnc2-c2cccs2)ccc1OCCN1CCOCC1 1874421659 XODNWGQJBMVVJN-ZVHZXABRSA-N 502.622 2.186 30 10 KEEE N#Cc1nc(-c2cccs2)oc1N1CCC(C(=O)N2CCN(c3nccc(N4CCOCC4)n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c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282855369 CSANYKGSIWTKPF-HZPDHXFCSA-N 502.464 2.350 30 10 KEEE N#Cc1ccc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)cc2)cc1 1866648956 UIBKWFGBVOPRKP-RPBOFIJWSA-N 567.645 2.204 30 10 KEEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCO)c(CN3CCCCCC3)cc2=O)nc1C 1870323608 ZHCXBIKGOPOJOU-UHFFFAOYSA-N 504.609 2.342 30 10 KEEE C=C1[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@]2(COC(=O)c3ccccc3)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(O)[C@@]4(C)OC[C@@]3(C)[C@@H](CC4=O)[C@H](OC(C)=O)[C@H]12 257631916 XUMIEQQAVQWNBJ-NCTPRPKUSA-N 728.744 2.193 30 10 KEEE CO[C@@]12[C@H](COC(=N)O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@H]1[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 605697297 SHPYTDAANNYACA-QDJHNDFYSA-N 556.575 2.424 30 10 KEEE in-vitro N#Cc1cccc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)N3CCN(c4ccccn4)CC3)cc2)c1 1858988071 ZTDJYHMASALPAE-UHFFFAOYSA-N 518.599 2.146 30 10 KEEE C=CCn1c(C(=O)N2CCN(C(C)=O)CC2)cc2c(N3CCN(c4ccc(OC)cc4)CC3)ncnc21 1873560720 KORPBVORKAPTQJ-UHFFFAOYSA-N 503.607 2.257 30 10 KEEE COc1cc2nc(N(C)CC(=O)N3CCC(OCC#CCN4CCN(C)CC4)CC3)sc2cc1OC 1891307341 WLGQRUVUPHXXBR-UHFFFAOYSA-N 515.680 2.008 30 10 KEEE CO[C@@H]1C[C@H](CNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)N(C(=O)OC(C)(C)C)C1 2282854426 RFYJOTADDYONQM-HUUCEWRRSA-N 502.464 2.350 30 10 KEEE CC(C)(C)OC(=O)N[C@]1(CO)CCCN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282856784 YCXLMADDDOOTNQ-OAQYLSRUSA-N 502.464 2.088 30 10 KEEE Cc1c(C=C2SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(N2C[C@H](C)C[C@@H](C)C2)n(C)c(=O)c1C#N 2314457538 ORTZOBQQEHMGEV-IIAWOOMASA-N 520.702 2.436 30 10 KEEE CCOC(=O)[C@@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@@H](c2cc([N+](=O)[O-])ccc2Cl)[C@@H](C#N)C(=O)N3)C1 72445701 ZSBDGSLMEOUAPU-XFJVYGCCSA-N 500.899 2.335 30 10 KEEE C#CCN(CC(=O)O)CC(=O)Nc1c(I)cc(I)cc1I 155928148 TZIZYXYKRUXXGZ-UHFFFAOYSA-N 623.954 2.459 30 10 KEEE O=C1ONN(c2ccccc2)/C1=C/C(=NC(=O)c1ccccc1)C(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 585673626 LSRQSDXYUGTZFD-PUPJYSFRSA-N 523.549 2.442 30 10 KEEE CCCCCCCCCCCC(=O)Nc1ccc2c(c1)C(=O)O[C@@]21c2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)cc2Oc2cc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]3O)ccc21 616587793 SLIWIQKBDGZFQR-LZNBCFIOSA-N 853.915 2.471 30 10 KEEE CO[C@@H]1C[C@H](C)CC2=C(N)C(=O)C=C(NC(=O)C(C)=CC=C[C@@H](OC)[C@H](OC(=N)O)C(C)=C[C@@H](C)[C@@H]1O)C2=O 1775962711 XYFFWTYOFPSZRM-DLIXLPBQSA-N 545.633 2.135 30 10 KEEE CC(C)(C)OC(=O)NCCC(CCNC(=O)OC(C)(C)C)NS(=O)(=O)CC1(C#N)CCOCC1 2205688752 IWHFQYFHHVSQKU-UHFFFAOYSA-N 504.650 2.424 30 10 KEEE CCCN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21 101075705 LIYUSTCGKXXQIL-DFXYEROKSA-N 595.674 2.376 30 10 KEEE CCC(C)=NOc1nc(NC(=O)NS(=O)(=O)c2ccc([N+](=O)[O-])cc2C(F)(F)F)nc(N2CCOCC2)n1 252630277 UYJMJHXZJFWTOP-UHFFFAOYSA-N 562.487 2.310 30 10 KEEE CC(/C=C1\SC(=S)N([C@H]2CC(=O)N(CCC(=O)N=C3C=CC(=[S@](N)(=O)O)C=C3)C2=O)C1=O)=C\c1ccccc1 585657646 KGSDMDOFDVAVMP-OSTYBKSYSA-N 584.701 2.249 30 10 KEEE Cc1nnc(NC(=O)CSc2n[nH]c(NN=Cc3c(C)nn(-c4ccccc4)c3N3CCOCC3)n2)s1 1084303877 IOIZPANVHAEBCS-UHFFFAOYSA-N 539.651 2.472 30 10 KEEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCN(c3cncc(N4CCCC4=O)n3)CC2)[C@@H]1c1ccc(C#N)cc1 1891425848 QGSYVFMYAVNJPF-UIOOFZCWSA-N 533.658 2.217 30 10 KEEE CCN1C[C@@]2(OC(=O)c3ccccc3NOC(C)=O)CC[C@H](OC)[C@]34[C@H]1[C@@H](C[C@H]32)[C@@]1(O)C[C@H](OC)[C@H]2C[C@H]4[C@]1(O)[C@H]2OC 2085696336 ILNXJLNWARWHMD-IGTYJGGPSA-N 600.709 2.153 30 10 KEEE CC(C)(C)OC(=O)N[C@@H]1[C@@H]2CCO[C@H]2[C@@H]1NS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282347197 UOJJHEVNLWDIFQ-RKTXRCNFSA-N 500.448 2.006 30 10 KEEE CC(C)(C)OC(=O)N1CCOC[C@H](CNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282861733 SEDFGKAARJIRCW-OAHLLOKOSA-N 502.464 2.209 30 10 KEEE 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](O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 1848433303 AKMNBGCBZAVJTF-XKDPPIQQSA-N 701.766 2.202 30 10 KEEE N#Cc1c(NC(=O)COc2cn(Cc3ccc(O)cc3)c(CN3CC(O)C3)cc2=O)sc2c1CCC2 1870325587 FPCOKGYKWNXGNV-UHFFFAOYSA-N 506.584 2.218 30 10 KEEE CCN1CCN(CC#CCOC2CCN(C(=O)[C@H]3OCC(=O)N(C(C)C)[C@H]3c3ccc(OC)cc3)CC2)CC1 1890543480 GMSJFSDWHNFKGH-VMPREFPWSA-N 540.705 2.021 30 10 KEEE C#CCN(CC(=O)Nc1c(I)ncnc1I)C(=O)OC(C)(C)C 1985068581 CFEGDCQFTUFARL-UHFFFAOYSA-N 542.115 2.495 30 10 KEEE C#CC[C@H]1NC(=O)CN(C2CCN(C3CCCC3)CC2)C(=O)Cc2nc(sc2C)C2CCN(CC2)C1=O 2080414754 OUSVTFOZILFNBQ-HSZRJFAPSA-N 525.719 2.457 30 10 KEEE Cc1cc(S(=O)(=O)NC[C@H]2CN(C(=O)OC(C)(C)C)CCO2)sc1B1OC(C)(C)C(C)(C)O1 2282838103 ZSBMKUYOOKSFDK-HNNXBMFYSA-N 502.464 2.270 30 10 KEEE COC1(CNS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)CN(C(=O)OC(C)(C)C)C1 2282846289 HQEHCKOYEDCYKE-UHFFFAOYSA-N 502.464 2.103 30 10 KEEE CCOc1ccc(OCc2nnc(SCC(N)=O)n2N=Cc2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 2326652468 PRCSGAGTCRRDFA-UHFFFAOYSA-N 514.520 2.395 30 10 KEEE CN(C)S(=O)(=O)c1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2)cc1 102517259 YJZWAODQYUIZFI-UGUGFTGJSA-N 513.616 2.081 30 10 KEEE CN(C)c1ccc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)[nH]2)cc1 104436210 OLQSYWCLDCEILK-KOEQRZSOSA-N 558.690 2.459 30 10 KEEE CCOc1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)[nH]2)ccc1O 104443339 RACPABJUSJNHES-ZVHZXABRSA-N 561.646 2.107 30 10 KEEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)/C(=C\NCCc3ccc(S(N)(=O)=O)cc3)C(=O)C[C@@H]1C)C2=O 1615247800 CVWZRSNVIISJHQ-GGVDJYJXSA-N 549.001 2.213 30 10 KEEE N#Cc1cccc(C(=O)Nc2nc(N3CCN(Cc4ccccc4)CC3)nn2[C@H]2CCS(=O)(=O)C2)c1 1870083487 RHJLEUIEOVTEGP-QFIPXVFZSA-N 505.604 2.084 30 10 KEEE CC(C)OC[C@@H](O)Cn1c(NN=CC(Br)=Cc2ccccc2)nc2c1c(O)nc(=O)n2C 2297551162 CKJYQBGUVAJYCR-INIZCTEOSA-N 505.373 2.455 30 10 KEEE CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](c2cc([N+](=O)[O-])ccc2Cl)[C@H](C#N)C(=O)N3)CC1 72444635 KMGRFNCJPFAALZ-GOEBONIOSA-N 500.899 2.335 30 10 KEEE COC(=O)c1ccc([C@H]2/C(=C(/O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCN2CCOCC2)cc1 102495967 WRULVEVRYPAUAB-HHUUSFLGSA-N 518.570 2.492 30 10 KEEE COc1cc(C=NNc2nnc(SCC(=O)Nc3nnc(SCc4nnc(C)o4)s3)n2N)cc(OC)c1OC 1084358529 FBNARXHIPDIAAP-UHFFFAOYSA-N 593.677 2.030 30 10 KEEE Cc1ccc([C@@H](C#N)NC(=O)[C@H](CO)NC(=O)c2ccc3c(c2)C(=O)N(CCc2ccccc2)C3=O)cc1 1867429357 LCDLECNMJAUPQW-RPBOFIJWSA-N 510.550 2.306 30 10 KEEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NCC1(CNC(=O)OC(C)(C)C)COC1 2282318217 DAKSTBIVUGPSND-UHFFFAOYSA-N 502.464 2.175 30 10 KEEE C#CCOCCOCCOCCC(=O)N[C@H](C(=O)N1C[C@@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C 2333328817 VAUAWSOCVFFOPH-QXTIUPHPSA-N 628.792 2.301 30 10 KEEE COc1ccc([C@H]2/C(=C(/O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCCN(C)C)cc1OC 108987087 ANPUTCIZVSMQDN-FEYWKWKCSA-N 531.631 2.328 30 10 KEEE C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(CCCS(=O)(=O)c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CC1 204865447 KJTPXPDYDSPGJA-GOSISDBHSA-N 566.530 2.482 30 10 KEEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)[C@H]1c1ccc(C#N)cc1 1892337697 SZJRKPARWQANIJ-DNQXCXABSA-N 512.657 2.485 30 10 KEEE CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(=N)O)C2=O 2069504860 KUFRQPKVAWMTJO-GVRPBJGDSA-N 616.756 2.327 30 10 KEEE CC(C)(C)OC(=O)N1CC([S@@](C)(=O)=NS(=O)(=O)c2cccc(B3OC(C)(C)C(C)(C)O3)c2)C1 2282334988 JEFHDUYOUOHBQO-JGCGQSQUSA-N 500.448 2.392 30 10 KEEE COc1ccc([C@H]2C(=C(O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCN2CCOCC2)cc1OC 2296098855 JUKGRZNDLHPCIG-DEOSSOPVSA-N 506.559 2.414 30 10 KEEE COc1cc(Br)cc(C=NNc2cnn([C@@H]3CCS(=O)(=O)C3)c(=O)c2Br)c1O 2322660061 ARDBNSAXELYAGM-LLVKDONJSA-N 536.202 2.288 30 10 KEEE CC(=O)c1cc2c(cc1NC(=O)CSc1nnc3n(/N=C/c4ccccc4[N+](=O)[O-])cnn13)OCO2 20310683 ZZJGAPIBDOFXHV-GZIVZEMBSA-N 508.476 2.378 30 10 KEEE COc1ccccc1CNC(=O)CCSc1nnc(N/N=C/c2cc(OC)c(OC)c(OC)c2)n1N 20920164 HWFUNLUNHLTGAQ-LGJNPRDNSA-N 515.596 2.271 30 10 KEEE C=CCn1cc(OCC(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)c(=O)cc1CN1CC(O)C1 1870325326 UHCGJQRSGKYHRG-UHFFFAOYSA-N 501.605 2.345 30 10 KEEE C=CCn1cc(OCC(=O)N=c2nc3nc(C)cc(C)n3[nH]2)c(=O)cc1CNc1ccc(OC)cc1C 1870852223 ASXRZZODASTPAD-UHFFFAOYSA-N 503.563 2.457 30 10 KEEE Cc1cc(C)nc(N/C(=N\C(=S)NCCCN2CCOCC2)Nc2ccc(Cn3cncn3)cc2)n1 14159181 HJHAWQVAFPKRLB-UHFFFAOYSA-N 508.656 2.210 30 10 KEEE CCCC/C(C)=N/Nc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)n[nH]1 59891414 HAZSZJDNEWZHMD-LFVJCYFKSA-N 508.674 2.450 30 10 KEEE CO[C@@H]1[C@@H](OC(C)=O)CC(=O)O[C@@H](C)C[C@@H]2O[C@H]2/C=C/C(=O)[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](OC(=O)CC(C)C)[C@H](C)O2)[C@@H](N(C)C)[C@@H]1O 575232066 FQVHOULQCKDUCY-MGQYZKQASA-N 841.989 2.433 30 10 KEEE COCCN1C(=O)C(O)=C(C(=O)c2cccc(O)c2)[C@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1862603495 ANWMHVQJBVTJGE-XMMPIXPASA-N 512.559 2.337 30 10 KEEE N#Cc1cccc(C(=O)Nc2nc(N3CCN(Cc4ccccc4)CC3)nn2[C@@H]2CCS(=O)(=O)C2)c1 1870083486 RHJLEUIEOVTEGP-JOCHJYFZSA-N 505.604 2.084 30 10 KEEE Cc1nc(SCc2cc(=O)c(OCC(=O)NC[C@H]3CCCO3)cn2C[C@@H](C)O)c(C#N)c(C)c1C 1870300894 AHFWKYSEKCUUIE-FOIQADDNSA-N 500.621 2.387 30 10 KEEE C=CCn1c(C(=O)N2CCN(C(=O)OCC)CC2)cc2c(N3CCN(c4ccccn4)CC3)ncnc21 1873562714 PKDHKKQMEXMBIO-UHFFFAOYSA-N 504.595 2.253 30 10 KEEE Cc1ccnc(N=c2ccc(=NCCNC(=O)[C@@H]3SCC(=O)N(C(C)C)[C@H]3c3ccc(C#N)cc3)[nH][nH]2)c1 1891084888 QJBIILSRZVBJRE-IZZNHLLZSA-N 530.658 2.261 30 10 KEEE C=CCNC(=O)CS(=O)(=O)C(C)(C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2074668393 DKUJGPZALFJSSB-QFIPXVFZSA-N 500.573 2.474 30 10 KEEE CC(C)(C)OC(=O)NCCOCCNS(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1 2282491727 MEVCWPSSQSTKSZ-UHFFFAOYSA-N 504.842 2.459 30 10 KEEE C=CCN1CCN(C(=O)[C@H]2[C@@H](CO)[C@@H](O)c3cc4c(cc3[C@H]2c2cc(OC)c(OC)c(OC)c2)OCO4)CC1 2297643265 RAWZZAJJGZCBRE-UBQPIHBDSA-N 540.613 2.175 30 10 KEEE COc1ccc(N2C[C@@H](c3nnc(SCC(N)=O)n3N=Cc3cc(OC)ccc3OC)CC2=O)cc1 2325880570 IYWOTCHWNFCSQB-INIZCTEOSA-N 510.576 2.284 30 10 KEEE C=CC[C@H](NC(=O)[C@@H](CCS(C)(=O)=O)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 757328584 AWAWPHUWTSJVSR-YADHBBJMSA-N 500.573 2.474 30 10 KEEE Cc1nn(CCO)c(C)c1C=NNc1nc(SCCC(=O)Nc2cccc(N3CCCC3=O)c2)n[nH]1 1084459593 BDNATAWOYVMHRY-UHFFFAOYSA-N 511.612 2.304 30 10 KEEE C=CCN(CC=C)c1nc(NC(=O)C=Cc2cc(OC)c(OC)c(OC)c2)n([C@@H]2CCS(=O)(=O)C2)n1 2331675596 BECVIFRUTMLOHR-GOSISDBHSA-N 517.608 2.494 30 10 KEEE CC(=NNC(=S)Nc1cccc(S(=O)(=O)N(C)C)c1)C(C)=NNC(=S)Nc1cccc(S(=O)(=O)N(C)C)c1 254704021 CIQAEASHBZBBOF-UHFFFAOYSA-N 598.802 2.212 30 10 KEEE CC(C)n1cc(C=NNc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)n2N)cn1 1084473826 ZWHXNUIZEALSHN-KRWDZBQOSA-N 560.710 2.367 30 10 KEEE N#Cc1nnn(Cc2ccc([N+](=O)[O-])cc2)c1NC(=O)CN1C(=O)c2ccc(Br)cc2C1=O 1870111972 KDZBDSYTVNFWPY-UHFFFAOYSA-N 510.264 2.103 30 10 KEEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CC(C)C)c(CN3CCN(C)CC3)cc2=O)nc1C 1870323357 NINISPWYEQNKGB-UHFFFAOYSA-N 517.652 2.377 30 10 KEEE CCN1CCN(CC#CCOC2CCN(C(=O)c3cc(-c4ccc5c(c4)OCCO5)nn3C)CC2)CC1 1890666432 PJHQLTRRQFSCLM-UHFFFAOYSA-N 507.635 2.120 30 10 KEEE Cn1nc(B2OC(C)(C)C(C)(C)O2)c(C(=O)NC2(CNC(=O)OC(C)(C)C)CCN(Cc3ccccc3)CC2)n1 2282057866 MJGNFRZYLXFCPO-UHFFFAOYSA-N 554.501 2.404 30 10 KEEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1C[C@@H](NC(=O)OC(C)(C)C)C[C@@H](O)C1 2282835928 ZQHAIXHQUHPYQG-LSDHHAIUSA-N 502.464 2.004 30 10 KEEE COCCc1nnc(SCC(=O)OCC(C)C)n1N=Cc1ccc(OCCN2CCOCC2)c(OC)c1 2331305923 ODYRSRIVOHRADU-UHFFFAOYSA-N 535.667 2.360 30 10 KEEE COc1nc(N/N=C\c2cc(Br)c(O)c(Br)c2O)nc(N2CCOCC2)n1 27500055 NPDYVTMASXOJQV-WSVATBPTSA-N 504.139 2.099 30 10 KEEE COc1ccc(Cl)cc1NC(=O)CSc1nnc(N/N=C/c2cc(OC)c(O)c([N+](=O)[O-])c2)n1N 104036345 LGBOBPVIZQCURN-GZIVZEMBSA-N 522.931 2.453 30 10 KEEE CC1(C)[C@@H](O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]2O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C 409421753 LPLVUJXQOOQHMX-LPRDLZOASA-N 822.942 2.246 30 10 KEEE CSCC[C@H](NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)N1CCN(c2ncccn2)CC1 1868782896 MPCISRBIUMCMJP-LEWJYISDSA-N 527.720 2.401 30 10 KEEE COc1ccccc1N1CCN(c2nc(NC(=O)c3cccc(C#N)c3)n([C@@H]3CCS(=O)(=O)C3)n2)CC1 1870068108 LFPACGLMMZGGQS-HXUWFJFHSA-N 521.603 2.097 30 10 KEEE Cc1cc(N2CCN(C(=O)[C@H]3SCC(=O)N(C(C)C)[C@@H]3c3ccc(C#N)cc3)CC2)nc(N(C)C)n1 1890532703 OELQJMGLJWKXKW-RPWUZVMVSA-N 507.664 2.465 30 10 KEEE Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N1CCN(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)CC1 2267712596 GLRLVDQEZKVYDB-UHFFFAOYSA-N 571.506 2.113 30 10 KEEE CCOc1cc(C=Nn2c(SCC(N)=O)nnc2C(F)(F)F)ccc1OCC(=O)N(CC)CC 2331129255 POBRZDMFDNHVAF-UHFFFAOYSA-N 502.519 2.402 30 10 KEEE C#CCn1/c(=N\C(=O)[C@@H]2CCCN2S(=O)(=O)c2cccs2)sc2cc(S(C)(=O)=O)ccc21 9506288 PAPICGFGWNREHA-BZROSYFNSA-N 509.656 2.082 30 10 KEEE COC(=O)c1[nH]c(C)c(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1C 103092314 PZZYOXYCJHSFHS-DQVIVYRFSA-N 512.519 2.080 30 10 KEEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 1862698078 ZOXYXCYBIQNSGU-HSZRJFAPSA-N 525.514 2.285 30 10 KEEE CC[C@H](NC(=O)c1ccc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1ccc(C#N)cc1 1866907826 AJDNZECDCDUTCO-ZEQRLZLVSA-N 509.632 2.014 30 10 KEEE C=CCN(CC=C)C(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1 1868644003 VWADEVTYSCHNFH-BJKOFHAPSA-N 530.668 2.189 30 10 KEEE CC(=O)Oc1ccc(C[C@@H](NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)C(=O)N2CCN(C)CC2)cc1 1868796535 UYLZIDUNFICMTR-JWQCQUIFSA-N 537.686 2.452 30 10 KEEE C=CCN(CC=C)c1nc(NC(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)n([C@@H]2CCS(=O)(=O)C2)n1 1870004830 MZGXSKUOSFRFFW-OAHLLOKOSA-N 505.513 2.193 30 10 KEEE C=CCOc1cn(Cc2ccc(S(N)(=O)=O)cc2)c(CN2CCN(c3ccccc3OC)CC2)cc1=O 1870385236 OIDJWYRKXIUJIS-UHFFFAOYSA-N 524.643 2.440 30 10 KEEE Cc1cc(S(=O)(=O)N(C)C[C@H](O)CN(C)C(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282323116 WAUNFVCHFIEARP-OAHLLOKOSA-N 504.480 2.204 30 10 KEEE C[C@@H](NC(=O)OC(C)(C)C)[C@@H]1CN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CCO1 2282502302 JFRCXIWJCGNWNT-ZBFHGGJFSA-N 502.464 2.350 30 10 KEEE CO[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1NS(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282506795 XMGUQEUYYACKOM-JKSUJKDBSA-N 502.464 2.350 30 10 KEEE CC(C)(C)OC(=O)NCC[C@H]1CN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CCO1 2282883997 IQNFKBWFWPGTIO-HNNXBMFYSA-N 502.464 2.352 30 10 KEEE C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=NOCC(=O)NCc5ccccn5)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)CO 2297639246 FXKBKGGAPRRXSX-YYEKVZMQSA-N 525.646 2.297 30 10 KEEE O=C(CSc1nnc(N/N=C/c2cc(Br)c(O)c(Br)c2)[nH]1)Nc1nnc[nH]1 105379679 GAHUSTKVKAXZFF-IJUHEHPCSA-N 517.167 2.330 30 10 KEEE O=[N+]([O-])c1cccc(Nc2nc(NN=Cc3cc4c(cc3[N+](=O)[O-])OCO4)nc(N3CCOCC3)n2)c1 254823056 USRZONILZVEIMY-UHFFFAOYSA-N 509.439 2.443 30 10 KEEE CCc1nnc(CN2CCN(C(=O)CSc3n[nH]c(NN=Cc4c(C)nn(C(C)C)c4C)n3)CC2)o1 1083994053 JAYAJOOAGVQBLS-UHFFFAOYSA-N 515.648 2.027 30 10 KEEE C=CC[N+](C)(C)[C@H]1C[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)[C@@H]1O 1848433132 DFBGMUWTXDVSEL-UHKZFNHHSA-N 775.010 2.486 30 10 KEEE C=CCN(CC=C)C(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(OCCC)c(OCC)c1 1865729611 QVCDCAGUHXWBGZ-HXUWFJFHSA-N 510.591 2.167 30 10 KEEE C=CCN(CC=C)c1nc(NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)n([C@@H]2CCS(=O)(=O)C2)n1 1870004878 OSIVAUNHVKFPJS-GOSISDBHSA-N 508.645 2.402 30 10 KEEE COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@H]3[C@@]2(C)CC1 2297639584 PUAPOUIPTCFMNT-SPFVKGTKSA-N 657.717 2.099 30 10 KEEE C=C(CO[C@@H]1[C@@H]2O[C@@H](c3ccccc3)OC[C@H]2O[C@@H](OCC#Cc2ccc(O)c(C(=O)OC)c2)[C@H]1NC(C)=O)C(=O)OCC 245189393 FDFWTDBKYXIHJM-VPVGMUNUSA-N 609.628 2.395 30 10 KEEE C=CCOC(=O)[C@H]1O[C@@H](OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@H]4[C@H](CC[C@@]32C)[C@@]2(C)CC[C@@H](O)C[C@H]2C[C@H]4O)[C@H](O)[C@@H](O)[C@@H]1O 605693445 NMNJPAKLCVDDJX-VKCRTFTBSA-N 608.769 2.473 30 10 KEEE in-vitro CCCCCCCCCCCCOC[C@H](COC(=O)CS(=O)(=O)O)OC(=O)CS(=O)(=O)O 1082172139 LSGUHLRWRHYNIJ-QGZVFWFLSA-N 504.620 2.155 30 10 KEEE CSCC[C@@H](NC(=O)c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1)C(=O)Nc1ccc(C#N)cc1 1866655279 KULLJCCQBPQQHN-NHCUHLMSSA-N 535.669 2.009 30 10 KEEE C=C(C)Cn1nc(C)c(-c2cc(C(=O)N3CCN(c4cc(C)nc(N5CCOCC5)n4)CC3)n[nH]2)c1C 1890990047 VMPCYGSGVXBIAC-UHFFFAOYSA-N 505.627 2.364 30 10 KEEE COC[C@]1(NS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CCN(C(=O)OC(C)(C)C)C1 2282851388 AUELVRXCGLVOOP-NRFANRHFSA-N 502.464 2.352 30 10 KEEE CCCCCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(C)c2N2CCN(CCO)CC2)SC1=S 2314435862 ZBDCEZURGPAKKF-UHFFFAOYSA-N 503.694 2.461 30 10 KEEE COc1ccc(C=NNc2nc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n[nH]2)cc1O 1084204579 RTTNNZCWMNEXHM-UHFFFAOYSA-N 561.646 2.107 30 10 KEEE CC(=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n[nH]1)c1ccccc1O 1084499428 XBICSTSYOANVJR-UHFFFAOYSA-N 531.620 2.098 30 10 KEEE C=CCOC(=O)Nc1nc2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@H]2CC(=O)NCCN1CCOCC1 1616128588 IVMLHFJTDLPURJ-SYAHEAJDSA-N 536.695 2.132 30 10 KEEE CN1CCN(S(=O)(=O)c2cccc(C(=O)N[C@@H](Cc3ccccc3)C(=O)Nc3cccc(C#N)c3)c2)CC1 1866591954 NSSPVNBFKHZWMT-SANMLTNESA-N 531.638 2.474 30 10 KEEE COc1ccc(Cl)cc1S(=O)(=O)Nc1c(C#N)nnn1Cc1cc([N+](=O)[O-])cc2c1OCOC2 1870095373 GWCNBKBHXZJHRM-UHFFFAOYSA-N 506.884 2.436 30 10 KEEE C=CCn1cc(OCC(=O)NCc2ccccc2Cl)c(=O)cc1CN1CCN(c2ncccn2)CC1 1870653510 LEGHVYAVWAMWMV-UHFFFAOYSA-N 509.010 2.495 30 10 KEEE CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C 2059954816 LPLVUJXQOOQHMX-GIOAYUPSSA-N 822.942 2.246 30 10 KEEE C#CCN(CCO)CC(=O)Nc1c(I)cc(I)cc1I 2154248640 QSDRWCFMEPJSEG-UHFFFAOYSA-N 609.971 2.366 30 10 KEEE CC1=CC(=C(c2cc(C)c(O)c(CNCC(=O)O)c2)c2ccccc2S(=O)(=O)O)C=C(CNCC(=O)O)C1=O 2297730875 KRKXJTVSUGCCBR-UHFFFAOYSA-N 556.593 2.053 30 10 KEEE C=CCN1C(=O)/C(=C\c2cc(I)cc(Br)c2OCC(=O)O)C(=O)NC1=S 101729618 GVFFJYMCALLYOV-YHYXMXQVSA-N 551.156 2.330 30 10 KEEE CN(C)S(=O)(=O)c1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2F)cc1 102560654 CIJBKHQPTFSEGT-UGUGFTGJSA-N 531.606 2.220 30 10 KEEE O=C(CN1CCN(CCNC=C2C(=O)CC(c3ccc(F)cc3)CC2=O)CC1)NC1Cc2ccccc2C1 104046801 JWXQLSOERUEKLR-UHFFFAOYSA-N 518.633 2.216 30 10 KEEE Cc1cc(C)c(C#N)c(SC2=C(N3CCN(CCO)CC3)C(=O)N(c3cccc(N(C)C)c3)C2=O)n1 526696044 LSEQTHCLUTYOTB-UHFFFAOYSA-N 506.632 2.123 30 10 KEEE Cc1cc(O)c2c(c1)C(=O)[C@@]13C(=C(O)[C@H]4[C@@H](O)[C@H]1[C@H]1[C@@H](O)[C@H]3C(O)=C3C(=O)c5c(O)cc(C)cc5C(=O)[C@]341)C2=O 1078028566 OYNIPTDPTUSUAY-RGBSHJHGSA-N 542.496 2.011 30 10 KEEE C[C@]12CC[C@@H]3c4ccc(O)cc4[C@@H](OC(=O)CCC(=O)ON4C(=O)CCC4=O)C[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O 1774020812 RIFHLUHBYSVZCE-HSKXLMJQSA-N 501.532 2.009 30 10 KEEE CC(C)(NC(=O)c1ccc(N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1cccc(C#N)c1 1866902180 GAHQOESXBDJAAD-HSZRJFAPSA-N 509.632 2.014 30 10 KEEE C[C@H](/N=C/[C@H](O)[C@H](O)[C@H](O)[C@@H](C)O)C(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](C4=CC(=O)OC4)CC[C@@]32O)C1 1933306311 ONLWCNPBMWHHCU-JUJIIZKQSA-N 591.742 2.078 30 10 KEEE CC(C)(C)OC(=O)N1CCC[C@@](CO)(NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282352054 JNIBXNNFGYBWRL-OAQYLSRUSA-N 502.464 2.088 30 10 KEEE CC(C)=NOc1nc(NC(=O)NS(=O)(=O)c2ccc([N+](=O)[O-])cc2C(F)(F)F)nc(N(C)C)n1 59366548 KXJDQFQHTWDDKT-UHFFFAOYSA-N 506.423 2.150 30 10 KEEE 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/OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O 616587713 RXZBMPWDPOLZGW-KGWWVMLLSA-N 837.058 2.210 30 10 KEEE CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2F)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862424438 ZQCKCYNLQKSNCO-FQEVSTJZSA-N 503.414 2.359 30 10 KEEE C=CCN(CC=C)C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1ccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1 1868642059 KNQBEIYKNNHRKG-ZEQRLZLVSA-N 548.658 2.328 30 10 KEEE CCCCCCCCNC(=O)C1CCN(C(=O)[C@H]2CC(=O)N(CCc3ccc(S(N)(=O)=O)cc3)C2)CC1 1872948650 LBZOPXTWZFGSSR-QHCPKHFHSA-N 534.723 2.440 30 10 KEEE CC(C)N1C(=O)CS[C@@H](C(=O)NCc2nc(N(C)C)nc(N3CCCC3)n2)[C@@H]1c1ccc(C#N)cc1 1890223103 NACOAARWIJFTBF-FCHUYYIVSA-N 508.652 2.119 30 10 KEEE COCCCn1c(C(=O)N2CCC(COc3nccnc3C#N)CC2)cc2c(=O)n3ccccc3nc21 1891798798 BTTHQUCLDQJTPM-UHFFFAOYSA-N 501.547 2.279 30 10 KEEE COC1=C(C(=O)O)[C@H](C)[C@@]23O[C@@]24c2cc(O)c5c(c2N[C@H]3C#CC=CC#C[C@@H]14)C(=O)c1c(O)ccc(O)c1C5=O 2333326737 AFMYMMXSQGUCBK-KERIQYFESA-N 537.480 2.165 30 10 KEEE CCCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21 101068289 VKJDIRKBIVPZNA-URAOTHONSA-N 595.674 2.376 30 10 KEEE CCOc1ccc([C@H]2/C(=C(/O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCOC)cc1OC 110953120 CEXBFZKBZNFBKY-VFJWVMJUSA-N 518.588 2.412 30 10 KEEE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](OC(=O)C[N+](C)(C)C)CC[C@]34C=O)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 1857513902 KFPMAYKBBLAZFX-ACRJQIQUSA-N 504.644 2.155 30 10 KEEE COc1cc(C(=O)Nc2c(C#N)nnn2Cc2cc([N+](=O)[O-])cc3c2OCOC3)c([N+](=O)[O-])cc1OC 1870111969 KAHKGUWEKYWDMC-UHFFFAOYSA-N 511.407 2.150 30 10 KEEE C#CCOCCOCCS(=O)(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2074674901 UREPZAMEQYIVSN-QHCPKHFHSA-N 501.557 2.060 30 10 KEEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1C(=O)NC(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C 2267599787 VYNILLVQTHOWLA-UHFFFAOYSA-N 552.482 2.042 30 10 KEEE CO[C@H]1C[C@@H](CNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)N(C(=O)OC(C)(C)C)C1 2282855030 YSECKPFGQIXTJS-HOTGVXAUSA-N 502.464 2.350 30 10 KEEE CC(C)(C)OC(=O)N1CC2(C1)CN(S(=O)(=O)c1ccc(B3OC(C)(C)C(C)(C)O3)s1)CCO2 2288468250 AGUAFRRRDPSDNQ-UHFFFAOYSA-N 500.448 2.058 30 10 KEEE CC(C)(C)OC(=O)N[C@@H]1C[C@]2(NS(=O)(=O)c3ccc(B4OC(C)(C)C(C)(C)O4)s3)CO[C@H]1C2 2359283259 XBXYVAQQVWVIDZ-HKZYLEAXSA-N 500.448 2.150 30 10 KEEE COc1cc(OC)c([C@@H]2c3c(nc(NCc4ccc5c(c4)OCCO5)[nH]c3=O)NC(=O)[C@H]2C#N)cc1OC 72472396 YPBKQMXPBXNCCT-BTYIYWSLSA-N 519.514 2.403 30 10 KEEE CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H]1O)NC(=O)CCCCCCC 616584899 JUCWRRXMPGRQOG-PBKDNYOISA-N 749.980 2.091 30 10 KEEE Cc1cc(N(C)C)nc(N2CCN(C(=O)[C@@H]3SCC(=O)N(C(C)C)[C@@H]3c3ccc(C#N)cc3)CC2)n1 1890532866 ZTMWOUQDDWVDKD-DNQXCXABSA-N 507.664 2.465 30 10 KEEE CC(C)(C)OC(=O)N1CC(O)(CN(Cc2ccccc2)C(=O)c2n[nH]cc2B2OC(C)(C)C(C)(C)O2)C1 2247844107 WMEGUKYFGPDFRR-UHFFFAOYSA-N 512.416 2.333 30 10 KEEE CC(C)(C)OC(=O)NCCOCCCNS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282413671 IHMFYUORWFUHPH-UHFFFAOYSA-N 504.480 2.398 30 10 KEEE O=c1c(Br)c(NN=Cc2ccc(O)c(Br)c2)cnn1[C@H]1CCS(=O)(=O)C1 2322659896 DBCNTSBNNFQKBN-JTQLQIEISA-N 506.176 2.280 30 10 KEEE C/C(=N\Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)[nH]1)c1ccccc1 104441476 BEZPLTHPMMFQQC-YZSQISJMSA-N 528.664 2.308 30 10 KEEE O=C(CN1C(=O)c2ccccc2C1=O)NC1=C(c2nc3ccccc3s2)C(=O)CN1C[C@H]1CCCO1 1873711235 MAJTUKXFTMAAEH-OAHLLOKOSA-N 502.552 2.441 30 10 KEEE C=CCn1c(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc2c(NCCN3C(=O)CSC3=O)ncnc21 1875232739 WQKAXTZFNQYZAE-UHFFFAOYSA-N 563.640 2.411 30 10 KEEE CC(C)(C)OC(=O)N1CC[C@@H](OCCNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282859421 MIMJQENMRXLZHD-MRXNPFEDSA-N 502.464 2.352 30 10 KEEE CC(=O)O[C@H](C)/C=C/C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@@H]2O[C@H](CC(=O)O)C[C@]3(CO3)[C@H]2O)O[C@H]1C 2325712035 GJKQDOMCDFJANR-KOPYSMOWSA-N 535.634 2.447 30 10 KEEE CCO[C@@H]1C[C@H](NC(=O)OC(C)(C)C)[C@H]1NS(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282848793 RXOUWUBCEZECCH-ARFHVFGLSA-N 502.464 2.396 30 10 KEEE O=C(CSc1nnc(N/N=C/c2cc(Br)ccc2O)[nH]1)Nc1ccc2c(c1)C(=O)NC2=O 105379327 ZCWRPYWXHGTMIB-QPSGOUHRSA-N 516.337 2.333 30 10 KEEE COc1cc(NC(=O)[C@H](CO)NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)cc(OC)c1OC 1866866667 JDAKPRYLHYMDFF-ZWKOTPCHSA-N 502.593 2.166 30 10 KEEE C[C@@H](C(=O)Nc1c(C#N)nnn1-c1ccc(I)cc1)N1C(=O)c2ccccc2C1=O 1870142611 HTNBFYHMZIZLHY-NSHDSACASA-N 512.267 2.367 30 10 KEEE CC(=O)Nc1cccc(-n2nnc(C#N)c2NC(=O)CCCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1 1870155630 XHBHEERUMLOKEC-UHFFFAOYSA-N 502.447 2.020 30 10 KEEE CCN1CCN(CC#CCOC2CCN(C(=O)c3cccn(Cc4cccc([N+](=O)[O-])c4)c3=O)CC2)CC1 1891354150 ZVVGRUFRDQHDDH-UHFFFAOYSA-N 521.618 2.067 30 10 KEEE Cc1cc(S(=O)(=O)N2C[C@@H](O)C[C@@H](NC(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282300270 CZOMBVXSEXQIGY-CABCVRRESA-N 502.464 2.004 30 10 KEEE Cc1cc(S(=O)(=O)NC2(CCO)CN(C(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282836149 GNDZMTGUXOAJSE-UHFFFAOYSA-N 502.464 2.006 30 10 KEEE CN(C)S(=O)(=O)c1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2F)cc1 2296166879 CIJBKHQPTFSEGT-HSZRJFAPSA-N 531.606 2.220 30 10 KEEE C=CCn1ncc(CN2CCCCN(C)C(=O)[C@H](C)NC(=O)COc3cc(ccc3OC)CCC(=O)NCCC2)c1C 952857404 FYZCZRGTMVMETR-QHCPKHFHSA-N 582.746 2.463 30 10 KEEE Cc1cc(C)c(C)c(S(=O)(=O)N2CCC[C@@H]2C(=O)N2CCC(OCC#CCN3CCN(C)CC3)CC2)c1C 1890981203 WNUMGJPPPZQPMY-HHHXNRCGSA-N 544.762 2.332 30 10 KEEE 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\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O 2069406997 RXZBMPWDPOLZGW-DBIJNYSMSA-N 837.058 2.210 30 10 KEEE CO[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1NS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282333787 SQXIEHDKVMJCFE-HOTGVXAUSA-N 502.464 2.350 30 10 KEEE CCO[C@@H]1C[C@@H](NC(=O)OC(C)(C)C)[C@H]1NS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282848719 QXXCKSJECBODNZ-BFYDXBDKSA-N 502.464 2.396 30 10 KEEE C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](OC(=O)C[N+](C)(C)C)CC[C@]34C=O)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1 35196763 KFPMAYKBBLAZFX-UGSMSOJMSA-N 504.644 2.155 30 10 KEEE N#Cc1cccc(NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)c2ccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)cc2)c1 1866649697 YARHBLZONBJTSQ-JWQCQUIFSA-N 567.645 2.204 30 10 KEEE CCCN1CC(=O)C(c2nc3ccccc3s2)=C1NC(=O)CN1C(=O)c2ccc(C(=O)O)cc2C1=O 1873710451 FPIBMTZNDHGIMB-UHFFFAOYSA-N 504.524 2.370 30 10 KEEE C[C@H](C[S@](C)(=O)=NS(=O)(=O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1)NC(=O)OC(C)(C)C 2282349056 UBGREIRANYWOSF-ZZQWGBOMSA-N 503.452 2.081 30 10 KEEE COC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282506535 UBIKBWIZOYYVIM-HNNXBMFYSA-N 502.464 2.304 30 10 KEEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N(C)C[C@H](O)CN(C)C(=O)OC(C)(C)C 2282825100 GYTYAMMSOMKUHW-OAHLLOKOSA-N 504.480 2.204 30 10 KEEE CC(C)(C)OC(=O)N1C[C@H]2OCCN(S(=O)(=O)c3sccc3B3OC(C)(C)C(C)(C)O3)[C@@H]2C1 2282847577 AWDQHNNPESDBBR-HZPDHXFCSA-N 500.448 2.056 30 10 KEEE CS(=O)(=O)N(CCC#N)Cc1ccc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)o1 2297559612 VDRVTXIIMQOZPR-UHFFFAOYSA-N 521.349 2.384 30 10 KEEE CCc1nnc(SCC(=O)N(CC)CC)n1N=Cc1ccc(OCCN2CCOCC2)c(OC)c1 2320934034 XXZKLFNCZGRZOK-UHFFFAOYSA-N 504.657 2.403 30 10 KEEE O=c1c(Br)c(NN=Cc2cc(Br)ccc2O)cnn1[C@@H]1CCS(=O)(=O)C1 2322659917 FUAUCVSIZPRGDN-LLVKDONJSA-N 506.176 2.280 30 10 KEEE CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](c2cc([N+](=O)[O-])ccc2Cl)[C@H](C#N)C(=O)N3)CC1 72444633 KMGRFNCJPFAALZ-HOCLYGCPSA-N 500.899 2.335 30 10 KEEE C/C(=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1)c1ccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1 105647402 NWOCEOXDICKZHO-MWSSGWOCSA-N 534.621 2.061 30 10 KEEE COCCCn1c(=C(C#N)C(=O)NCc2ccco2)sc(=Cc2ccc(Br)cc2)c1=O 254764976 STVDHUNQWXOOMC-UHFFFAOYSA-N 502.390 2.121 30 10 KEEE CCN1CCN(CC#CCOC2CCN(C(=O)[C@@H]3OCC(=O)N(C(C)C)[C@H]3c3ccc(OC)cc3)CC2)CC1 1890543479 GMSJFSDWHNFKGH-URLMMPGGSA-N 540.705 2.021 30 10 KEEE COC(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)N2CC[C@H](Oc3cc(C#N)ccn3)C2)cc1 1891768081 AGCXROLZPBNBKD-PZJWPPBQSA-N 513.576 2.355 30 10 KEEE CO[C@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@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]1O 2037504669 SUBWVHAACKTENX-CYJOTACKSA-N 698.895 2.054 30 10 KEEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C(=CNCC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C(=O)C[C@H]1C)C2=O 2297633222 OXWRNDXDRBJKSC-UNTQNBHLSA-N 596.036 2.130 30 10 KEEE C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CSc3nnc(NN=Cc4cccc(O)c4)n3N)cc2)C1 1083992084 ZGUNVFRDTCVDRR-INIZCTEOSA-N 544.663 2.295 30 10 KEEE CC(C)(C)OC(=O)N[C@H]1COC[C@@H]1NS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2267360160 RZFHWKHBYVLZIX-STQMWFEESA-N 508.855 2.271 30 10 KEEE C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C=NCC#N)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)C[C@@H](O)[C@@H]1O 2297638775 RAMCBZHYSSVMCY-MJMNCNPLSA-N 572.699 2.175 30 10 KEEE Cc1c(C=C2SC(=S)N(C3CCCCC3)C2=O)c(N2CCN(CCO)CC2)n(C)c(=O)c1C#N 2314435737 HDGZPSPTRDJUJY-UHFFFAOYSA-N 501.678 2.214 30 10 KEEE COC(=O)[C@@H]1O[C@@H](Oc2ccc([C@H](C#N)C3(O)CCCCC3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 575416014 NYWMHDNYLGDOGH-ICORKZACSA-N 547.557 2.061 30 10 KEEE CCc1nnc(CN2CCN(C(=O)CSc3n[nH]c(NN=Cc4c(O)ccc5ccccc45)n3)CC2)o1 1084088427 UIDWPNADQYDYRN-UHFFFAOYSA-N 521.607 2.491 30 10 KEEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(\C)Nc3ccc(N[C@@H]4CS(=O)(=O)C[C@@H]4O)cc3)C(=O)[C@]12C 1615819338 KEJSKMPEMGMZDC-GWEBDYJFSA-N 568.604 2.251 30 10 KEEE Cn1nc(C(=O)NC2CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C2)cc1B1OC(C)(C)C(C)(C)O1 2272031432 KVZZDFOMVPBRFG-UHFFFAOYSA-N 549.478 2.306 30 10 KEEE CC(C)(C)OC(=O)NC[C@H]1C[C@H](CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CO1 2282347853 DERFWEXINSMPQU-HUUCEWRRSA-N 502.464 2.255 30 10 KEEE COC(=O)CSc1nnc(C(F)(F)F)n1N=Cc1ccc(OCCN2CCOCC2)c(OC)c1 2331142762 JPKKNPUSGMNIPI-UHFFFAOYSA-N 503.503 2.164 30 10 KEEE C#CCOCCOCCOCCC(=O)N[C@H](C(=O)N1C[C@@H](O)C[C@@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C 2333328816 VAUAWSOCVFFOPH-IWVFXYMLSA-N 628.792 2.301 30 10 KEEE Cc1nc(SCc2cc(=O)c(OCCO)cn2Cc2ccc(S(N)(=O)=O)cc2)c(C#N)c(C)c1C 1870239475 ONPCRTVOJZWLIF-UHFFFAOYSA-N 514.629 2.399 30 10 KEEE C=CCn1cc(OCC(=O)Nc2sc3c(c2C(=O)OC)CC[C@@H](C)C3)c(=O)cc1CN1CC(O)C1 1870325128 NICFXMPXMQVCML-OAHLLOKOSA-N 501.605 2.201 30 10 KEEE CN[C@](C#N)(Cn1c(C)nc(I)c1I)C1CCOCC1 2208072839 SEFGYFXADMFZKA-CYBMUJFWSA-N 500.122 2.309 30 10 KEEE CN([C@]1(CNC(=O)OC(C)(C)C)CCOC1)S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282859633 OPXQDSLFXNWPKD-NRFANRHFSA-N 502.464 2.352 30 10 KEEE COc1cc(C=Nn2c(Cc3ccccc3F)nnc2SCC(N)=O)ccc1OCCN1CCOCC1 2329727608 CRBCULGRMFUPHT-UHFFFAOYSA-N 528.610 2.187 30 10 KEEE COc1ccc(CCN(CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)[C@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]2O)cc1OC 306122104 PMBMAYXZKGXGNE-SWFWHNQRSA-N 616.708 2.355 30 10 KEEE C=CCN(CC(=O)O)C(=O)[C@@H](CCS(C)(=O)=O)NC(=O)OCC1c2ccccc2-c2ccccc21 757328791 IHNJTALKDGDCNZ-JOCHJYFZSA-N 500.573 2.428 30 10 KEEE CCC[C@H](NC(=O)c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1)C(=O)Nc1ccccc1C#N 1866647148 KHIATRWYJLSSGD-CTNGQTDRSA-N 503.602 2.056 30 10 KEEE COc1cc(/C=N/n2cnnc2SCC(=O)NCc2ccccc2)ccc1OCCN1CCOCC1 1874540919 DZBWNAYIYUOHGQ-OGLMXYFKSA-N 510.620 2.288 30 10 KEEE C=C(Br)CS(=O)(=O)Nc1c(I)ncnc1I 1983727365 SFYNKNURRPLRNC-UHFFFAOYSA-N 529.923 2.336 30 10 KEEE CCC(CC)COC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@](C#N)(c2cc3c(N)ncnn3c2)[C@H](O)[C@@H]1O)Oc1ccccc1 2069434720 NSLHYTYFAHESNI-LZVXIBBVSA-N 602.585 2.312 30 10 KEEE CN([C@@H]1CCN(C(=O)OCc2ccccc2)C1)S(=O)(=O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1 2267356682 RCEYKTXDRZRKSD-HXUWFJFHSA-N 501.414 2.412 30 10 KEEE CC(C)(C)OC(=O)N1CC[C@@H](O)[C@@H](NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2282827981 HBXUUHBDEJPQNJ-UONOGXRCSA-N 522.882 2.349 30 10 KEEE CCOC(=O)C1CCN(c2c(/C=C3/SC(=S)N(CC(=O)O)C3=O)c(C)c(C#N)c(=O)n2CC)CC1 39769494 UJBKTMVBNVGWRW-LICLKQGHSA-N 518.617 2.114 30 10 KEEE O=C(Nc1nc(ON=Cc2ccccc2)nc(N2CCOCC2)n1)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl 1083952068 AVVJGGDLFAEOBV-UHFFFAOYSA-N 562.952 2.193 30 10 KEEE Nn1c(NN=Cc2c(O)ccc3ccccc23)nnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 1084554308 NKPNNWWXODQUMQ-UHFFFAOYSA-N 582.668 2.048 30 10 KEEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCCn3ccnc3)c(CN(C)C)cc2=O)nc1C 1870323093 HIBRQMCVXYRNFZ-UHFFFAOYSA-N 514.608 2.322 30 10 KEEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@@H]1COCC[C@@H]1NC(=O)OC(C)(C)C 2282316377 BKSKZIKEDLCGIU-LSDHHAIUSA-N 502.464 2.316 30 10 KEEE CC(C)(C)OC(=O)N1CCC(O)(CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CC1 2282348874 QLOOIKGPNGODOI-UHFFFAOYSA-N 502.464 2.088 30 10 KEEE COC(=O)[C@H](Cc1ccccc1)NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@H]3[C@@]2(C)CC1 2297639489 WKOIITGIIRRQGT-WTVRYGMCSA-N 596.721 2.486 30 10 KEEE CCn1c(N2CCCCC2)c(C=C2SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314461788 NGIFDRJJNHUQEB-HNNXBMFYSA-N 506.675 2.427 30 10 KEEE 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@]1(C)O 575232367 KYTWXIARANQMCA-NENLTLNTSA-N 748.952 2.047 30 10 KEEE in-vitro CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1O[C@H](O)[C@H](NC(C)=O)[C@H](O[C@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](CCC(=O)O)C(N)=O)[C@@H]1O 644163946 DWCYDOMADJBCEO-RJAONQTFSA-N 758.951 2.487 30 10 KEEE COc1cc(NC(=O)CSc2nnc(NN=Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2N)cc(OC)c1 1084026616 IQOZWPCXSZYWSO-UHFFFAOYSA-N 517.484 2.002 30 10 KEEE CC(=O)O[C@@]1(C(=O)COC(=O)CCC(=O)N[C@H](CO)C(=O)O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@]21C 1565537222 BKCAFXZIJWHGQX-NJDPYFLYSA-N 575.655 2.274 30 10 KEEE CC(C)(C)OC(=O)N1CCN(C(=O)NS(=O)(=O)c2ccc(CNC(=O)c3cccc(C#N)c3)cc2)CC1 1858661666 MRLSLXRIPYLNRP-UHFFFAOYSA-N 527.603 2.439 30 10 KEEE C=CCN(CC=C)C(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(OCCCC)c(OC)c1 1865729656 RZUAQECKWYJQMB-FQEVSTJZSA-N 510.591 2.167 30 10 KEEE C=CCN(CC=C)C(=O)[C@@H](CCC)NC(=O)c1ccc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1 1868812296 XLLHXLBCSLITEX-BJKOFHAPSA-N 502.681 2.095 30 10 KEEE COc1cc(Br)cc(/C=N/n2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(C(C)(C)C)C2)c1O 1874275538 XHEGLFXUZMBMOP-GMCBVQGUSA-N 525.429 2.329 30 10 KEEE CC(C)(C)OC(=O)N1CCN([S@@](C)(=O)=NC(=O)c2nscc2B2OC(C)(C)C(C)(C)O2)CC1 2282519080 ISKXHPKZAKEMLT-XIFFEERXSA-N 500.452 2.148 30 10 KEEE CC(C)(C)OC(=O)NCC[C@@H]1CN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CCO1 2282848381 MWJHGXXXFQHVBL-MRXNPFEDSA-N 502.464 2.352 30 10 KEEE O=C(CSc1n[nH]c(N/N=C/c2ccc(F)cc2)n1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 20833227 KDYHBISCZGOGLL-YDZHTSKRSA-N 519.584 2.142 30 10 KEEE Cc1cc(C)c(C#N)c(SC2=C(N3C[C@H](C)O[C@H](C)C3)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2=O)n1 526694792 OJKVNCFFWYZBGN-IYBDPMFKSA-N 527.628 2.204 30 10 KEEE COc1cc(C=NNc2nc(SCC(=O)NCc3ccc(OC)c(OC)c3)n[nH]2)c([N+](=O)[O-])cc1O 1084092895 SBNAHJOHOTXTMN-UHFFFAOYSA-N 517.524 2.299 30 10 KEEE COC(=O)[C@@H]1[C@H](C)O[C@]2(C)CC(=O)[C@H]3O[C@@]12O[C@H]([C@H](C)/C=C(C)/C=C/C(=O)C1=C(O)N(C)CC1=O)[C@H]3C 1614735303 KHBIMKCMRYQMFS-DFJMATQNSA-N 517.575 2.034 30 10 KEEE COCCN1CC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H]2CN(C(=O)c3ccc(C#N)cc3)C[C@H]2c2cccc(c2)OCC(=O)N[C@H](CC(C)C)C1=O 1616107676 FBXYPBYKYVPGSE-FZCXESBVSA-N 722.843 2.408 30 10 KEEE C=CCN1C(=O)COc2ccc(C(=O)[C@@H](C)N3CCN(S(=O)(=O)c4ccccc4[N+](=O)[O-])CC3)cc21 1858636759 SIGDXBHIHOPBPM-QGZVFWFLSA-N 514.560 2.084 30 10 KEEE CSCC[C@H](NC(=O)c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1)C(=O)Nc1ccc(C#N)cc1 1866655280 KULLJCCQBPQQHN-RTWAWAEBSA-N 535.669 2.009 30 10 KEEE CCCCCCCCn1cc(OCC(=O)NCCCO)c(=O)cc1CN1CCN(c2ncccn2)CC1 1870355703 FMSILPMNJLUFON-UHFFFAOYSA-N 514.671 2.198 30 10 KEEE COc1ccc(N2C[C@@H](C(=O)N3CCC(OCC#CCN4CCN(C(C)C)CC4)CC3)CC2=O)cc1OC 1890513926 IHWAIXXRXKBGDN-QHCPKHFHSA-N 526.678 2.094 30 10 KEEE COC(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)N2CCC[C@@H](Oc3nccnc3C#N)C2)cc1 1892294439 LHBLMIQUDTWMJM-WIYYLYMNSA-N 528.591 2.140 30 10 KEEE CC(C)(C)OC(=O)NCCN(CCO)S(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2267356775 NUDGNKCCHYMYIN-UHFFFAOYSA-N 510.871 2.208 30 10 KEEE Cc1cc(S(=O)(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@H]2O)sc1B1OC(C)(C)C(C)(C)O1 2282414583 VCWWCUXIVNAJTH-HUUCEWRRSA-N 502.464 2.004 30 10 KEEE C=CCN1C(=O)[C@]2(C(C(=O)c3cccc(S(=O)(=O)N(C)C)c3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21 101075876 HHGYFKFOTQZVIT-WHLCRQNOSA-N 551.621 2.381 30 10 KEEE CCOC(=O)[C@@H]1C(=O)N[C@H](c2ccc3c(c2)OCO3)[C@@](C#N)(C(=O)OCC)[C@@H]1c1ccc2c(c1)OCO2 253559966 AFNHEZIHTUCZNC-BOCITWAFSA-N 508.483 2.351 30 10 KEEE C=CCn1nc(C)c(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)[nH]2)c1C 253564226 GGUVCUSGJILZER-PCLIKHOPSA-N 573.705 2.392 30 10 KEEE CCOC(=O)[C@@H]1CCCN(c2nc(O)c3c(n2)NC(=O)[C@@H](C#N)[C@@H]3c2ccc(OC)c(OC)c2OC)C1 256032320 CCVKGIXARICIOP-KMFMINBZSA-N 511.535 2.211 30 10 KEEE COc1ccc(C=NNc2nc(SCC(=O)NCc3nnc(C(C)C)o3)n[nH]2)cc1OCn1cccn1 1084461311 PGXDJLCKRLKDBZ-UHFFFAOYSA-N 526.583 2.407 30 10 KEEE CSCC[C@H](NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3[C@H](O)C[C@]21C)C(=O)O 1565536766 JMHBPDMXNPKEIY-JAIRDUESSA-N 593.739 2.435 30 10 KEEE CCCC[C@@H](NC(=O)c1ccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1)C(=O)Nc1ccccc1C#N 1866654200 DCVNUUQRHCZKIF-RBBKRZOGSA-N 517.629 2.446 30 10 KEEE CC(C)OC[C@H](O)Cn1c(NN=CC(Br)=Cc2ccccc2)nc2c1c(O)nc(=O)n2C 2297551163 CKJYQBGUVAJYCR-MRXNPFEDSA-N 505.373 2.455 30 10 KEEE C=CCn1c(-c2ccccc2)nn([C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)c1=S 104753668 UGVIJZOVLNTHRT-DXHZJSNDSA-N 546.602 2.096 30 10 KEEE 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 253987351 QTQAWLPCGQOSGP-KZNVWWMRSA-N 560.644 2.408 30 10 KEEE Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)NC(=O)[C@H](CCC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)ccc12 255965167 BPXNNDRYRRUSMM-ICTDUYRTSA-N 721.812 2.500 30 10 KEEE 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@@]1(C)O 575232366 KYTWXIARANQMCA-LQPBINCOSA-N 748.952 2.047 30 10 KEEE in-vitro COC(=O)c1ccc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1 1862561411 PPDOWTQKQFYBME-QFIPXVFZSA-N 521.551 2.481 30 10 KEEE CCN1CCN(CC#CCOC2CCN(C(=O)[C@H](C)n3nc(-c4ccc(F)cc4)ccc3=O)CC2)CC1 1890534819 QBLJGQFNFFETFX-QFIPXVFZSA-N 509.626 2.259 30 10 KEEE Cc1ccnc(N=c2ccc(=NCCNC(=O)[C@@H]3SCC(=O)N(C(C)C)[C@@H]3c3ccc(C#N)cc3)[nH][nH]2)c1 1891084886 QJBIILSRZVBJRE-CLJLJLNGSA-N 530.658 2.261 30 10 KEEE CC(C)(C)OC(=O)N1CC(N(C2COC2)S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282856016 MMCKRONBKZUEPH-UHFFFAOYSA-N 500.448 2.056 30 10 KEEE COc1ccc([C@@H]2C(=C(O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 2297741173 XMXUTXNRVNCZSR-XMMPIXPASA-N 543.642 2.090 30 10 KEEE COC(=O)c1ccc(C=NNc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)n2N)cc1 1084553076 NUYZHXRNBCMCKY-KRWDZBQOSA-N 586.700 2.376 30 10 KEEE 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\OCOCOCCOC)[C@@H](C)[C@H](O)[C@@]1(C)O 1085211911 HPSZFRAOTAULNG-VJERBQGLSA-N 867.084 2.184 30 10 KEEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)NCc2ccc(OC)cc2)cn1CCN1CCOCC1 1870648477 YTRMKNVWTGCCDV-UHFFFAOYSA-N 510.635 2.058 30 10 KEEE COc1ccc(OCc2nnc(SCC(N)=O)n2/N=C/c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 1874292725 NONNSOZATRTTDJ-AUEPDCJTSA-N 500.493 2.005 30 10 KEEE C=CCOC[C@H](O)Cn1c(NN=CC(Br)=Cc2ccccc2)nc2c1c(O)nc(=O)n2C 2328615323 RACMTZRGALQTSD-MRXNPFEDSA-N 503.357 2.233 30 10 KEEE CCc1cccc(OC[C@H](O)Cn2c(NN=Cc3cc(Br)ccc3O)nc3c2c(=O)n(C)c(=O)n3C)c1 2328618023 BFIJBIQPQISCGF-GOSISDBHSA-N 571.432 2.350 30 10 KEEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc3c(c2)OCCO3)cc1OC 1862573991 LJXCFESAOPNTDQ-XMMPIXPASA-N 510.543 2.386 30 10 KEEE C[C@H](O)Cn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CN1C[C@H](C)O[C@H](C)C1 1870324286 DMEIVHXCSNNUGP-YESZJQIVSA-N 500.621 2.278 30 10 KEEE CC1(C)OB(c2cccc(NS(=O)(=O)C[C@@](C)(F)CN3C(=O)c4ccccc4C3=O)n2)OC1(C)C 2108227702 JSGPHUKVVHIDIH-QHCPKHFHSA-N 503.361 2.147 30 10 KEEE CC(C)(C)OC(=O)NC1(CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CCOCC1 2282851435 BRAGLFSXYJBZJM-UHFFFAOYSA-N 502.464 2.400 30 10 KEEE C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C=NCC#N)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)C[C@H](O)[C@H]1O 2297638774 RAMCBZHYSSVMCY-CDYLAZANSA-N 572.699 2.175 30 10 KEEE Cc1c(C=C2SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(N2CCCCCC2)n(C)c(=O)c1C#N 2314463209 ZAVJUMXMYLWNJA-HNNXBMFYSA-N 506.675 2.334 30 10 KEEE Cc1ccc(NC(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)[C@@H](C(=O)NC[C@H]3CCCO3)C2)cc1 1088613178 AONGUOKMSILXSR-FYYLOGMGSA-N 511.604 2.069 30 10 KEEE COc1cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc(OC)c1O 1863926963 VOSOJPNFUHVCSA-QHCPKHFHSA-N 553.593 2.460 30 10 KEEE CN1CCN(CC#CCOC2CCN(C(=O)[C@@H]3CCCCN3S(=O)(=O)c3ccc(Br)cc3)CC2)CC1 1891008253 NREVYTNMJKXWJM-VWLOTQADSA-N 581.577 2.251 30 10 KEEE COC(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)N2CCN(c3ncccc3C#N)CC2)cc1 1892367488 WPYKGHUQGCINKV-NRFANRHFSA-N 512.592 2.024 30 10 KEEE CCn1ncc(B2OC(C)(C)C(C)(C)O2)c1C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C 2255622854 GHMDDVBSMCBVOU-UHFFFAOYSA-N 537.467 2.350 30 10 KEEE Cn1nc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CCN(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)CC1 2267365462 PMOBHCTYACEHRL-UHFFFAOYSA-N 571.506 2.113 30 10 KEEE CCCOC(=O)CSc1nnc(CNC(C)=O)n1N=Cc1cc(Br)cc(OC)c1O 2330796786 ANYVBUCAEXMRTH-UHFFFAOYSA-N 500.375 2.318 30 10 KEEE Cn1c(Cn2c3ccccc3c(=O)c3ccccc32)nn([C@@H]2CC(=NNC(N)=S)[C@H]3OC[C@H]2O3)c1=S 254393982 UAIBFOYGYOEOSD-KNKQGSTJSA-N 521.628 2.343 30 10 KEEE C=C(C)[C@@H](O)[C@@H](C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C=O)CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 1775964528 SUQSGKGLBKFVCN-QZNUJVCPSA-N 650.850 2.251 30 10 KEEE COCCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccc(C)cc1 2297745754 AQDJFMKKEAOVFT-QHCPKHFHSA-N 514.600 2.474 30 10 KEEE COc1ccc(/C=N/Nc2n[nH]c(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)cc1 104434779 OVKIHGMGDRRSOW-LFVJCYFKSA-N 545.647 2.401 30 10 KEEE CCOC1=C/C(=C/c2c(C)[nH]n(-c3ccc(S(N)(=O)=O)cc3)c2=O)C=C(I)C1=O 135969332 DZZYFIWEDXDYAU-XYOKQWHBSA-N 527.340 2.327 30 10 KEEE Cc1nn(-c2ccccc2)c(N(C)C)c1C=NNc1nnc(SCC(=O)NCc2ccccc2)n1N 1083971808 DHJGRZYVSRVREW-UHFFFAOYSA-N 504.624 2.407 30 10 KEEE CC(=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n[nH]1)c1ccc2c(c1)OCO2 1084375199 BASFGYJOPDSHBH-UHFFFAOYSA-N 559.630 2.121 30 10 KEEE COc1cc(C=NNc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)NC(C)(C)C)cc3)n2N)cc(OC)c1OC 1084533809 YNFDCRAWDJQGGD-UHFFFAOYSA-N 592.704 2.271 30 10 KEEE CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC[C@@H]1CS(=O)(=O)c1ncc(B2OC(C)(C)C(C)(C)O2)cn1 208083758 AZVCLKVAIXREAU-WOJBJXKFSA-N 566.530 2.480 30 10 KEEE Cc1cc(N(C)C)nc(N2CCN(C(=O)[C@@H]3SCC(=O)N(C(C)C)[C@H]3c3ccc(C#N)cc3)CC2)n1 1890532865 ZTMWOUQDDWVDKD-BJKOFHAPSA-N 507.664 2.465 30 10 KEEE CC(C)(C)OC(=O)N1CC[C@@H](OCCNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282334005 WBDRPKCFXBUOEO-OAHLLOKOSA-N 502.464 2.352 30 10 KEEE CC(C)(C)OC(=O)NC[C@H](NS(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1)C(F)(F)F 2282833686 ZETVZDDQDYEGQT-LBPRGKRZSA-N 515.385 2.317 30 10 KEEE COc1ccc(OCc2nnc(SCC(N)=O)n2N=Cc2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 2328369833 NONNSOZATRTTDJ-UHFFFAOYSA-N 500.493 2.005 30 10 KEEE C[C@@H](NC(=O)[C@H](CS(C)(=O)=O)NC(=O)OC(C)(C)C)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2360584432 PPPJCXZOVLSTQD-HIFRSBDPSA-N 502.464 2.162 30 10 KEEE CCc1nnc(CNC(=O)CSc2nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3N(C)C)[nH]2)o1 253565745 ICHNDIZSPUNKBG-BHGWPJFGSA-N 509.600 2.165 30 10 KEEE CC(=O)NCCOCCOCCOCCOCCC(=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21 642895282 LHIZLBZXIPOSIM-UHFFFAOYSA-N 565.667 2.032 30 10 KEEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCC(=O)NC3Cc4ccccc4C3)C(=O)[C@]12C 1075950153 MBZNHLXRJINRKS-RTDYUYJESA-N 516.550 2.442 30 10 KEEE O=C(Nc1nc(ON=Cc2ccc([N+](=O)[O-])cc2)nc(N2CCOCC2)n1)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl 1083969985 OCIZDKYHWZYQPK-UHFFFAOYSA-N 607.949 2.101 30 10 KEEE COc1ccc(OCCn2cc(OCc3ccc(C#N)cc3)c(=O)cc2CN2CCN(CCO)CC2)cc1 1870350832 YKVUGCPIGYLYCZ-UHFFFAOYSA-N 518.614 2.496 30 10 KEEE C=CCn1c(C(=O)N2CCN(c3ccccc3Cl)CC2)cc2c(N3CCN(CCO)CC3)ncnc21 1873562366 ZNOMVIDPBFTFHR-UHFFFAOYSA-N 510.042 2.347 30 10 KEEE COC(=O)c1ccc([C@@H]2/C(=C(/O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCN2CCOCC2)cc1 103109904 GVGNSIMXIZLDJE-KXNAUXDSSA-N 504.543 2.183 30 10 KEEE C=CCn1c(Cn2nnc3ccccc32)nnc1SCCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 104430771 XNLULXDEDQZMNY-UHFFFAOYSA-N 568.685 2.399 30 10 KEEE COC(=O)[C@@]12Oc3cc(C)c(-c4ccc(O)c5c4O[C@]4(C(=O)OC)C(=C5O)C(=O)C[C@H](C)[C@@H]4OC(C)=O)c(O)c3C(O)=C1C(=O)CC[C@@H]2O 162729402 UZQYGWABJZFBJP-NCMNGAEISA-N 680.615 2.484 30 10 KEEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCC(=O)NCc3ccc4c(c3)OCO4)C(=O)[C@]12C 1075952364 RKOAFELVESRKPR-VQEXGMCGSA-N 534.521 2.203 30 10 KEEE COc1cc([C@@H]2C3=C(C[C@H](C)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(O)nc(=O)n3C)ccc1OCC(N)=O 1615247787 CJBYMKFNUXLPOQ-MMIVPZJHSA-N 653.044 2.464 30 10 KEEE CCC[C@H](NC(=O)c1ccc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1cccc(C#N)c1 1866908307 GYROESQPKWWEQC-DQEYMECFSA-N 523.659 2.405 30 10 KEEE CCC[C@H](NC(=O)c1ccc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1ccccc1C#N 1866908990 OBZZWGJXHUIVEQ-ZCYQVOJMSA-N 523.659 2.405 30 10 KEEE N#C[C@H](c1cccs1)N1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)N2CCC(C(N)=O)CC2)CC1 1868795620 MKSSECXVCITCCN-DHIUTWEWSA-N 507.660 2.476 30 10 KEEE CN1CCN(CC#CCOC2CCN(C(=O)[C@H]3CCCCN3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1 1890918506 KCRHPDKJKFZWGE-RUZDIDTESA-N 537.126 2.142 30 10 KEEE CCn1cc(C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)nc1B1OC(C)(C)C(C)(C)O1 2255815014 HHXJBSUEGWGLDU-UHFFFAOYSA-N 537.467 2.350 30 10 KEEE CC(C)(C)OC(=O)N1CCO[C@H](CCNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282425346 OMTRIFWARAYNCH-MRXNPFEDSA-N 502.464 2.352 30 10 KEEE CCO[C@@H]1C[C@H](NC(=O)OC(C)(C)C)[C@H]1NS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282848722 QXXCKSJECBODNZ-ZMSDIMECSA-N 502.464 2.396 30 10 KEEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccccc3[N+](=O)[O-])n2N)cc(OC)c1OC 20827178 MTRWIVQEKARFHV-LSHDLFTRSA-N 502.513 2.103 30 10 KEEE CC(C)C1=CC(=O)[C@@](C)([C@@H]2[C@H](O)C[C@@]3(C)[C@@H]4CC=C5[C@@H](CC[C@@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O[C@@H]6O[C@H](C)[C@H](O)[C@@H](O)[C@H]6O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O1 253617819 WPXIIGGPWPYUSJ-POWXXURPSA-N 762.934 2.315 30 10 KEEE COc1ccc(C(C)=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n[nH]2)cc1OC 1084146361 WTHWNYKIPOPECN-UHFFFAOYSA-N 575.673 2.410 30 10 KEEE COCCn1cc(C=NNc2nc(SCC(=O)Nc3sc4c(c3C(=O)OC)CCC4)n[nH]2)cn1 1084388519 GHOVTVNTECLRIJ-UHFFFAOYSA-N 504.598 2.161 30 10 KEEE Nc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(O)c(O)c2)c1 1862557933 RBTFLADABPUZLZ-QFIPXVFZSA-N 509.540 2.148 30 10 KEEE O=c1c(Br)c(N/N=C/c2cc(Br)ccc2O)cnn1[C@@H]1CCS(=O)(=O)C1 1873526974 FUAUCVSIZPRGDN-FISSAEAXSA-N 506.176 2.280 30 10 KEEE Cn1c(=O)c2cc(C(=O)N3CCC(COc4cc(C#N)ccn4)CC3)n(Cc3ccccc3)c2n(C)c1=O 1891636320 BAQJJWVWBWVXPR-UHFFFAOYSA-N 512.570 2.285 30 10 KEEE CON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3scnc3C)CS[C@H]12)c1csc(=N)[nH]1 2059974911 AFZFFLVORLEPPO-URIMBOTFSA-N 620.735 2.128 30 10 KEEE CC1(C)OB(c2ccnc(NS(=O)(=O)C[C@](C)(F)CN3C(=O)c4ccccc4C3=O)c2)OC1(C)C 2108233074 DGDSXGDKRGARRW-HSZRJFAPSA-N 503.361 2.147 30 10 KEEE CCOc1cc(C=NNc2nc3c(c(O)nc(=O)n3C)n2C[C@H](O)COc2ccccc2Cl)ccc1O 2328616128 MTDUCSCDHFJCED-HNNXBMFYSA-N 528.953 2.479 30 10 KEEE COc1cc(C=Nn2c(CNC(C)=O)nnc2SCc2nc(O)c3ccccc3n2)cc(OC)c1O 2330778038 MJXRSSIEDIRPSU-UHFFFAOYSA-N 509.548 2.460 30 10 KEEE CC(=O)N1CCN(C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)CC1 1868781816 ANQPPFKESNSQQS-DNQXCXABSA-N 523.659 2.149 30 10 KEEE C=CCN(CC=C)C(=O)[C@@H](CCCC)NC(=O)c1ccc(N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1 1868811289 IOYLEOZNPPCVSU-JWQCQUIFSA-N 516.708 2.485 30 10 KEEE C=CCNC(=O)NC(=O)C[S@](=O)CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 1882592941 VMYLNPBBIMUOQF-PQZOHRHNSA-N 513.572 2.129 30 10 KEEE C=CCOC(=O)N[C@@H](CCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)C(=O)O 725439168 HAQSGSUWYKEYOJ-KRWDZBQOSA-N 510.613 2.274 30 10 KEEE CC(=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n[nH]1)c1cccs1 1084035705 DLVROAWIDCBPSF-UHFFFAOYSA-N 521.650 2.454 30 10 KEEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)N(CC)CC)cn1CCc1ccc(S(N)(=O)=O)cc1 1870631390 JRSIMGGVINIQII-UHFFFAOYSA-N 516.664 2.160 30 10 KEEE CN1CCN(CC#CCOC2CCN(C(=O)c3cc(=O)c4cc(Br)ccc4o3)CC2)CC1 1891137331 FQCLBCPDNMCQEQ-UHFFFAOYSA-N 502.409 2.428 30 10 KEEE CC(C)(C)OC(=O)N1CC2(C1)CN(S(=O)(=O)c1cc(B3OC(C)(C)C(C)(C)O3)cs1)CCO2 2288441324 QQQVLFALHFVOQR-UHFFFAOYSA-N 500.448 2.058 30 10 KEEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCNC=O)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1 1863946311 XCHNJDCYYUJILL-SANMLTNESA-N 553.612 2.129 30 10 KEEE C#CCO[C@@H]1C[C@H]2C(=O)N3CCN(C4CCOCC4)C[C@H]3COc3ccc(C(F)(F)F)cc3C(=O)N2C1 2080449291 GCUZZKGBXCASNA-VWPQPMDRSA-N 521.536 2.023 30 10 KEEE C[C@@H](NS(=O)(=O)CCCCN1C(=O)c2ccccc2C1=O)c1nscc1B1OC(C)(C)C(C)(C)O1 2130084458 BELUWWDVHXQACH-OAHLLOKOSA-N 519.454 2.499 30 10 KEEE Cn1ncc(C(=O)N(Cc2ccccc2)CC2(O)CN(C(=O)OC(C)(C)C)C2)c1B1OC(C)(C)C(C)(C)O1 2255829265 LVDXKEZYGPTTIQ-UHFFFAOYSA-N 526.443 2.344 30 10 KEEE CO[C@@H]1C[C@@H](CNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)N(C(=O)OC(C)(C)C)C1 2282854427 RFYJOTADDYONQM-LSDHHAIUSA-N 502.464 2.350 30 10 KEEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)[C@@H]2COC[C@@H]21 2282870759 XHTFMXBBUDWWOM-JKSUJKDBSA-N 500.448 2.056 30 10 KEEE COC(=O)c1ccc([C@H]2C(=C(O)c3c(C)[nH]c(C(=O)OC)c3C)C(=O)C(=O)N2CCCN2CCOCC2)cc1 2296082595 MPSYLGVZAKYBHO-QHCPKHFHSA-N 539.585 2.349 30 10 KEEE COC(=O)[C@]12Oc3ccc(-c4ccc5c(c4O)C(=O)C4=C(O)C[C@H](C)[C@H](O)[C@]4(C(=O)OC)O5)c(O)c3C(=O)C1=C(O)C[C@H](C)[C@@H]2O 160799302 DRYDKQOPVBDZMQ-SZDLCWMSSA-N 638.578 2.164 30 10 KEEE CC(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)N2CCC(COc3nccnc3C#N)CC2)cc1 1892110969 KKAUNUGCQMWJRS-QHCPKHFHSA-N 526.619 2.167 30 10 KEEE COC(=O)[C@]12Oc3cc(C)c(-c4c(C)cc5c(c4O)C(=O)C4=C(O)CC[C@@H](O)[C@@]4(C(=O)OC)O5)c(O)c3C(=O)C1=C(O)CC[C@@H]2O 169447080 NCPFIXCVFFDLAF-GBAJZNTLSA-N 638.578 2.289 30 10 KEEE COC(=O)[C@H](Cc1ccc(O)c(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 1565536285 VQJREPKBHCUTJQ-FGKUFWBXSA-N 655.741 2.424 30 10 KEEE CCOC(=O)CN(C)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1 1868784143 VTOQGJURDXOCCP-VXKWHMMOSA-N 512.632 2.479 30 10 KEEE O=C(NCCCN1CCCC1=O)[C@@H](CSCc1ccccc1)N=C1NS(=O)(=O)c2ccccc21 1869931992 OVKAJWCEVDTMRG-HXUWFJFHSA-N 500.646 2.156 30 10 KEEE CN1CCN(CC#CCOC2CCN(C(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(Cl)s4)C3)CC2)CC1 1890797464 YJACPBRZSMVHRF-FQEVSTJZSA-N 543.155 2.061 30 10 KEEE CO[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1NS(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282864499 GXWADOAETXEWKS-HZPDHXFCSA-N 502.464 2.350 30 10 KEEE CO[C@H](CNC(=O)OC(C)(C)C)CNS(=O)(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1 2365423038 BTOQJEVWUMHQQF-CQSZACIVSA-N 504.842 2.457 30 10 KEEE C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OCC(N)=O)cc2)c(C)c1 100874629 PJFWXQVOVOSQNR-SANMLTNESA-N 535.597 2.334 30 10 KEEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCC)c(CSc3nnnn3C)cc2=O)nc1C 1870226399 GDXWUCPZBGRPGJ-UHFFFAOYSA-N 519.609 2.199 30 10 KEEE CCCCCCCOc1cn(Cc2ccc(S(N)(=O)=O)cc2)c(CN2CCN(CCO)CC2)cc1=O 1870413284 YJFSJOVSNVQYNX-UHFFFAOYSA-N 520.696 2.003 30 10 KEEE CCCCCCCCCC(=O)O[C@@H]1[C@@H](O[C@]2(CO)O[C@@H](CO)[C@@H](O)[C@@H]2OC(=O)CC(C)C)O[C@H](CO)[C@H](OC(=O)C(C)C)[C@H]1OC(=O)C(C)C 2040075274 LOTLMZWGLBOKFL-NKJYTFAWSA-N 720.850 2.307 30 10 KEEE Cn1cc(C(=O)N(Cc2ccccc2)CC2(O)CN(C(=O)OC(C)(C)C)C2)c(B2OC(C)(C)C(C)(C)O2)n1 2255610504 NYVCFCCSOVBXSJ-UHFFFAOYSA-N 526.443 2.344 30 10 KEEE COc1cc(/C=N/Nc2nc(SCC(=O)NCc3ccc4c(c3)OCO4)n[nH]2)c([N+](=O)[O-])cc1O 59040046 HYYIJPOKSDIULB-GZIVZEMBSA-N 501.481 2.010 30 10 KEEE C=C1NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)[C@H](O)[C@H](C)[C@H](CCCCCCCCC)OC1=O 107132232 FVHOUXKYAQHQLA-VMONQTHFSA-N 539.714 2.322 30 10 KEEE biogenic 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)NCCCCC(=O)O 504557914 WLDUSSQBJHWPJZ-HAYZZWFJSA-N 559.656 2.260 30 10 KEEE C=C1C(=O)O[C@@H]2C=C(C)[C@@H](OC(C)=O)CC=C(C)C[C@@H](OC(=O)/C(=C/CO)COC(=O)/C(=C/C)CO)[C@@H]12 936070088 RQCXPCGOVWKZCE-RZQWSDOKSA-N 518.559 2.015 30 10 KEEE in-vitro COC(=O)c1ccc(C=NNc2nnc(SCC(=O)Nc3cccc(N4CCCC4=O)c3)n2N)cc1 1084350372 RYCYIHMOPNGZJG-UHFFFAOYSA-N 508.564 2.082 30 10 KEEE Cc1nnc(CSc2nnc(NC(=O)CSc3n[nH]c(NN=Cc4c(C)nn(C)c4C)n3)s2)o1 1084375898 MYJWZPPKHVDNRX-UHFFFAOYSA-N 520.630 2.167 30 10 KEEE 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)NCCCCC(=O)O 1565536720 CWHCNVXQPZJHLP-GMPPRNAJSA-N 561.672 2.484 30 10 KEEE C=CCN(CC=C)c1nc(NC(=O)c2ccc3c(c2)C(=O)N(C(C)C)C3=O)n([C@H]2CCS(=O)(=O)C2)n1 1870002675 URWPEWHWMCQQHW-KRWDZBQOSA-N 512.592 2.073 30 10 KEEE CCN(CC)C(=O)CSc1nnc(CNC(C)=O)n1/N=C/c1cc(Br)c(O)c(OC)c1 1874431734 ZVUWWEAVSJULFQ-LSFURLLWSA-N 513.418 2.234 30 10 KEEE COCc1nnc(SCC(=O)OCC(C)C)n1/N=C/c1ccc(OCCN2CCOCC2)c(OC)c1 1874506339 YGWSNTPORPGOEP-AFUMVMLFSA-N 521.640 2.318 30 10 KEEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCCC(=O)NCc3nc(C(C)C)no3)C(=O)[C@@]12C 2297591227 KPGWKBCYUBFWOW-MHZLTWQESA-N 538.557 2.371 30 10 KEEE O=C1C[C@@H](c2nnc(SCCO)n2N=Cc2cc3c(cc2[N+](=O)[O-])OCCO3)CN1Cc1ccccc1 2325924881 ZDTCJGUOCCVECB-GOSISDBHSA-N 524.559 2.440 30 10 KEEE COc1ccc(C=c2sc3n(c2=O)C(N)=C(C(=O)c2ccccc2)[C@@H](c2ccc(OC)cc2)C=3C(N)=O)cc1 254340858 KUNRWDQXJRHPSZ-HSZRJFAPSA-N 539.613 2.199 30 10 KEEE N#C[C@@](N)(Cn1cnc(I)c1I)C1(Br)CC1 1995113693 MVDPKGDHDOTXBZ-SECBINFHSA-N 506.911 2.241 30 10 KEEE CC(=O)O[C@@H]1C[C@H]2C(=O)C=C3[C@@H](CC[C@]4(C)[C@@H]([C@@](C)(O)[C@H](O)CCC(C)(C)O)CC[C@@]34O)[C@@]2(C)C[C@@H]1O 2080463922 UWFCFVQTAHITKV-XMAZSMJSSA-N 522.679 2.425 30 10 KEEE Cc1c(C=C2SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(N2CCC[C@@H](C)C2)n(C)c(=O)c1C#N 2314457438 JVQZGYLBEKWHJR-UKRRQHHQSA-N 506.675 2.190 30 10 KEEE CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](/C=N/Nc1cc(C)c2ccccc2n1)OC(C)=O 1078355435 NLAOJEZSEROIKN-IRSCYYOMSA-N 545.545 2.231 30 10 KEEE COc1cccc(C(C)=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n[nH]2)c1 1084018139 MASHEZXHSCLDIE-UHFFFAOYSA-N 545.647 2.401 30 10 KEEE CSCC[C@@H](NC(=O)c1ccc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1cccc(C#N)c1 1866910046 VTQUIPSFVYGNEV-LOSJGSFVSA-N 555.726 2.358 30 10 KEEE Cc1nc(SCc2cc(=O)c(OCC(=O)NC[C@@H]3CCCO3)cn2C[C@H](C)O)c(C#N)c(C)c1C 1870300897 AHFWKYSEKCUUIE-YWZLYKJASA-N 500.621 2.387 30 10 KEEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2cc(OC)ccc2OC)cn1CCOCCO 1870737840 JXWGVRQFCKPFSZ-UHFFFAOYSA-N 501.580 2.066 30 10 KEEE CC(C)(C)OC(=O)N1CCO[C@H](CNS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2282866887 QGGZXRRGTAKUDL-MRXNPFEDSA-N 502.464 2.103 30 10 KEEE C/C(=N/OCC(=O)O[C@H](C)C(=O)Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1)c1ccc2c(c1)OCO2 73111258 PJLOUSRBKGKTEV-LSWALSBFSA-N 547.586 2.056 30 10 KEEE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H](O)[C@H](O[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)O)C(N)=O)[C@H](C=O)NC(C)=O 1073242910 IQNQAWNXMSAMSY-BWNWCIKOSA-N 758.951 2.330 30 10 KEEE COC(=O)[C@@H]1CCCN1C(=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 1565537112 KGCYEHKRMXHVDC-MMZSTHEBSA-N 571.667 2.485 30 10 KEEE CN1CCN(S(=O)(=O)c2cccc(C(=O)N[C@H](Cc3ccccc3)C(=O)Nc3ccc(C#N)cc3)c2)CC1 1866592169 UGVNBRBPYFKPNS-AREMUKBSSA-N 531.638 2.474 30 10 KEEE COc1ccc(CCN2C[C@H](C(=O)Nc3c(C#N)nnn3Cc3ccc([N+](=O)[O-])cc3)CC2=O)cc1OC 1870109131 KNLFQBVGQWIGCG-GOSISDBHSA-N 519.518 2.153 30 10 KEEE CCOc1cc(/C=N/n2c(SCC(N)=O)nnc2[C@H]2CC(=O)N(C(C)C)C2)cc(Br)c1O 1874337138 FUJFKLQNFYFRPV-REWRTCKKSA-N 525.429 2.329 30 10 KEEE CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C 2059954817 LPLVUJXQOOQHMX-YJKIBRCPSA-N 822.942 2.246 30 10 KEEE Cc1c(C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)c(B2OC(C)(C)C(C)(C)O2)nn1C 2255631653 CCNSKUKRRUUJTH-UHFFFAOYSA-N 537.467 2.176 30 10 KEEE COC(=O)[C@@H]1O[C@H](Oc2c(Br)cc(C#N)cc2Br)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 108474111 MIVGLDQDRGFQPY-ZIVNCQHPSA-N 593.177 2.155 30 10 KEEE COc1ccc(C(C)=NNC(=S)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)c(OC)c1 254842745 WGIAKRIXOZCROM-UHFFFAOYSA-N 563.702 2.272 30 10 KEEE COCCn1cc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)n[nH]2)cn1 1084127282 VNJHXRNLPXAXIA-UHFFFAOYSA-N 561.694 2.245 30 10 KEEE C=CCN1C(=O)COc2ccc(C(=O)[C@@H](C)Oc3cccc4c3C(=O)N(CCCNC(C)=O)C4=O)cc21 1865818929 ANKJJDJWFHITJO-MRXNPFEDSA-N 505.527 2.370 30 10 KEEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCO)c(CN3CCC(C)CC3)cc2=O)nc1C 1870322928 DLNZAGDERRYHEM-UHFFFAOYSA-N 504.609 2.198 30 10 KEEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)CC2)CC1 1890952884 ODNHFEGBQMXJON-XMMPIXPASA-N 548.725 2.263 30 10 KEEE C=CCNS(=O)(=O)c1cc(C(=O)N[C@@H]2CCCN(C(=O)[C@H](CC=C)NC(=O)OC(C)(C)C)C2)ccc1F 2079437218 HNGKKVIRVPSCCL-QUCCMNQESA-N 538.642 2.480 30 10 KEEE COc1ccc2cc1OCc1cn(nn1)CCCN(C(=O)c1cccc(C#N)c1)CCCCNC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CC(C)C)NC2=O 1616117413 CBZAUFXGSBBDOC-VYPRRCLOSA-N 702.813 2.190 30 10 KEEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)c1 1862711460 UYCDEFNBONVRDS-RUZDIDTESA-N 526.586 2.376 30 10 KEEE CCOC(=O)c1ccc(N2C[C@H](C(=O)Nc3c(C#N)nnn3Cc3ccc([N+](=O)[O-])cc3)CC2=O)cc1 1870109306 QGRIWESPFPUZEK-QGZVFWFLSA-N 503.475 2.275 30 10 KEEE O=C(CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)ON1C(=O)C[C@@H](S(=O)(=O)O)C1=O 2060450384 RBTVCSDPQOABSY-HXUWFJFHSA-N 516.528 2.169 30 10 KEEE CC1(C)OB(c2scnc2CS(=O)(=O)N[C@@H]2CC[C@H]2NC(=O)OCc2ccccc2)OC1(C)C 2255795931 ZKOKRHNWPHIHDH-IAGOWNOFSA-N 507.443 2.319 30 10 KEEE CC(C)(C)OC(=O)N[C@H]1COC[C@@H]1NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2282505145 ZJNBTKYCYKQCMI-HOTGVXAUSA-N 502.826 2.210 30 10 KEEE Cn1nc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CCC(CNC(=O)OCc2ccccc2)CC1 2282852619 RLZWFOSQOVYQDJ-UHFFFAOYSA-N 518.445 2.046 30 10 KEEE COC(=O)c1cc(NC(=S)/N=C(/NCCc2c[nH]cn2)Nc2nc(C)cc(C)n2)cc(C(=O)OC)c1 14156547 NKBJDLCCIRPIOV-UHFFFAOYSA-N 510.580 2.387 30 10 KEEE C#CCn1/c(=N\C(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(Cl)s2)sc2cc(S(N)(=O)=O)ccc21 101131489 SQGJABBUEQRKCC-OZZWHHLJSA-N 559.116 2.369 30 10 KEEE Cc1ccc(OC[C@@H](O)Cn2c(N/N=C/c3ccc(Br)cc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 106807692 RPLQIVQDNILWOP-XMQIJXBMSA-N 527.379 2.380 30 10 KEEE CCOC(=O)[C@@H]1CCCN(c2nc(O)c3c(n2)NC(=O)[C@@H](C#N)[C@@H]3c2cc(OC)c(OC)cc2OC)C1 256033865 SLIGAQDUIGAGPD-WTANOLMUSA-N 511.535 2.211 30 10 KEEE 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)COCCOC)[C@H]2O)[C@](C)(O)C[C@H](C)/C(=N\O)[C@H](C)[C@@H](O)[C@@]1(C)O 575232265 IMMLOPKYAWSSNJ-FJGFVYAHSA-O 838.066 2.182 30 10 KEEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(CCO)CC2)=C(N)Oc2c1c(CC)nn2-c1ccccn1 1865224006 AIHDGPJBJUSXOT-DEOSSOPVSA-N 530.629 2.226 30 10 KEEE Cc1cc(B2OC(C)(C)C(C)(C)O2)c(CN(C)S(=O)(=O)CCN2C(=O)c3ccccc3C2=O)s1 2221845092 JQXKGARPGCTMQL-UHFFFAOYSA-N 504.439 2.414 30 10 KEEE COCCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1ccccc1F 2297745326 ZFHIRBNKKDDTIF-JOCHJYFZSA-N 518.563 2.305 30 10 KEEE C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H](CCCS(=O)(=O)c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 204868032 XNVLRNPTUHLSGZ-MOPGFXCFSA-N 566.530 2.482 30 10 KEEE C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34C=NCCN3CCOCC3)[C@]1(O)CC[C@H]2C1=CC(=O)OC1 2297472519 BKFYIZLRTHFTNH-SZBRJKNDSA-N 516.679 2.102 30 10 KEEE COC(=O)[C@H]1C(=NNS(=O)(=O)c2ccc(C)cc2)C[C@@](C)(O)[C@H](C(=O)OC)[C@H]1c1ccc(OC)cc1 575733534 RJQULRSKQZVKEF-DEJKCJRPSA-N 518.588 2.155 30 10 KEEE C=CCn1nc(C)c(C=NNc2nc(SCCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n[nH]2)c1C 1084002587 DYTLOAJMOIGKJG-UHFFFAOYSA-N 503.614 2.018 30 10 KEEE CN(C)c1ccc(-c2ccnc(N[C@@H]3CO[C@H]4[C@H]3OC[C@H]4NS(=O)(=O)c3ccccc3C#N)n2)cc1 1616129826 LOOFYTUJWWDWRP-CJTFWIGWSA-N 506.588 2.006 30 10 KEEE C=CCNC(=O)CS(=O)(=O)C(C)(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2074677487 DKUJGPZALFJSSB-JOCHJYFZSA-N 500.573 2.474 30 10 KEEE C#CCOCCOCCOCCOCCOCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C 2080389663 GNFQUUAQFALSSX-YLJHYDRVSA-N 716.898 2.334 30 10 KEEE C=C(C)[C@H](O)CC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)C[C@@H]1[C@]3(C)CC[C@H](O[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]12C 2112806970 BBJYDZJVSNTEIA-GLJHMBGFSA-N 740.972 2.398 30 10 KEEE COc1cc(OC)c(OC)cc1C=C1Oc2cc(OCC(=O)N[C@@H](CCC(=O)O)C(=O)O)ccc2C1=O 2297473098 MQZKJTLYRFBRKD-INIZCTEOSA-N 515.471 2.142 30 10 KEEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3nc4ccccc4s3)n2N)cc([N+](=O)[O-])c1O 21326953 FXXSFFQCJVDEQI-ODCIPOBUSA-N 515.537 2.401 30 10 KEEE CCN(CC)c1ccc(C=NNc2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)n2N)c(O)c1 1084404384 ZEPXANSBEJTKMX-UHFFFAOYSA-N 512.596 2.492 30 10 KEEE CCC[C@@H](NC(=O)c1ccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1)C(=O)Nc1ccccc1C#N 1866647150 KHIATRWYJLSSGD-PZJWPPBQSA-N 503.602 2.056 30 10 KEEE CN(C[C@H]1COCCN1C(=O)OC(C)(C)C)S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282849508 CCJVOQMBULHPRN-HNNXBMFYSA-N 502.464 2.304 30 10 KEEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCCC(=O)NCCc3nc(C(C)C)no3)C(=O)[C@@]12C 2297591301 KUDUOTDARSYWIE-NDEPHWFRSA-N 552.584 2.414 30 10 KEEE COC[C@H]1OC(=O)C(=CN(C)CCCN(C)C)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@@H](O)CC[C@@H]34)[C@]21C 2297721930 YDFKITVDFUHUQY-CUDFVGRGSA-N 546.661 2.136 30 10 KEEE COc1ccc(N2C[C@@H](c3nnc(SCCO)n3N=Cc3cc(OC)c(O)c(OC)c3)CC2=O)cc1 2325882219 BBDUBUMSPBRGCQ-INIZCTEOSA-N 513.576 2.497 30 10 KEEE CCOc1cc(C=NNc2nc3c(c(O)nc(=O)n3C)n2C[C@@H](O)COc2cccc(C)c2)ccc1O 2327753878 ODIKIXPOTCQVLE-QGZVFWFLSA-N 508.535 2.134 30 10 KEEE CC(=O)NCc1nnc(SCC(=O)NCc2ccco2)n1N=Cc1cc(Br)ccc1O 2330748402 KRDVHJAAFMQEMW-UHFFFAOYSA-N 507.370 2.266 30 10 KEEE COc1cccc(N2C(=O)[C@@](NS(=O)(=O)c3nnc(N)s3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)c1 100681685 YEHXKPFJBIZSOY-LJQANCHMSA-N 531.538 2.398 30 10 KEEE Cc1ccc(S(=O)(=O)/N=C(\CN2CCOCC2)N2CCN(S(=O)(=O)c3ccc(C)cc3)[C@H]2C)cc1 104622870 KSAJONOSDVKJGJ-PWKIUMOWSA-N 520.677 2.075 30 10 KEEE Cn1c(Cn2c3ccccc3c(=O)c3ccccc32)nn([C@@H]2CC(=NNC(N)=S)[C@H]3OC[C@@H]2O3)c1=S 254762910 UAIBFOYGYOEOSD-DXIQSLLYSA-N 521.628 2.343 30 10 KEEE O=C(CCSc1n[nH]c(NN=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 1084164825 ASCIVWOZTWKWEY-UHFFFAOYSA-N 605.615 2.209 30 10 KEEE CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3cn(C)nc3C)n2)cc1 1084411850 DEUDDDRJCFHPLX-UHFFFAOYSA-N 505.630 2.054 30 10 KEEE N#Cc1cccc(C(=O)Nc2nc(N3CCN(c4ccc(F)cc4)CC3)nn2[C@@H]2CCS(=O)(=O)C2)c1 1869967065 QRHNNAUULYQZLS-OAQYLSRUSA-N 509.567 2.227 30 10 KEEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)N=c2nc3nc(C)cc(C)n3[nH]2)cn1CCCOC(C)C 1870429604 HNKHWRZZAJTUOA-UHFFFAOYSA-N 523.638 2.331 30 10 KEEE COc1ccccc1[C@H]1[C@@H](C(=O)N(C)C2CN(c3nccnc3C#N)C2)OCC(=O)N1C1CCCCC1 1891590852 YARIFYMSEPFPKR-DQEYMECFSA-N 504.591 2.305 30 10 KEEE CC(C)(C)OC(=O)N1CCS(=O)(=NS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CC1 2267719105 CPRGJHJWSAHEBI-UHFFFAOYSA-N 506.477 2.455 30 10 KEEE Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C\C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C#N 34687984 JMEPDQNGJPDHJL-UYWPIULCSA-N 507.912 2.180 30 10 KEEE CSC1=CC2=C(C(=O)c3ccc([C@@H]4C[C@H](O[C@@H]5CC[C@H](O[C@@H]6C[C@H](O)[C@H](O)[C@H](C)O6)[C@H](C)O5)[C@H](O)[C@H](C)O4)c(O)c3C2=O)[C@]2(O[C@@H]3CC[C@H](O)[C@H](C)O3)C(=O)C[C@@](C)(O)C[C@]12O 257593186 WDNBUGBJVRAIKE-IXCMZIFPSA-N 890.998 2.178 30 10 KEEE 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)N1C[C@@H](O)C[C@@H]1C(=O)O 1565537212 RUEIZZQOIROXMJ-NEZGFRLRSA-N 559.656 2.188 30 10 KEEE N#Cc1cccc(NC(=S)N[C@@H]2CO[C@@H]3[C@H]2OC[C@H]3n2nnnc2Oc2ccc(-n3ccnc3)cc2)c1 1616127564 IWQIZYZWKMUZKZ-CZYKHXBRSA-N 515.559 2.217 30 10 KEEE C=CCN(CC=C)C(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1 1868644006 VWADEVTYSCHNFH-ZEQRLZLVSA-N 530.668 2.189 30 10 KEEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)cn1CCCO 1870323887 LGYSKGCXLSHVQG-UHFFFAOYSA-N 514.648 2.461 30 10 KEEE C=CCOC(=O)c1sc(NC(=O)COc2nonc2CC(=O)Nc2cc(OC)cc(OC)c2)nc1C 1872665511 ZNGBLZTVATYSDS-UHFFFAOYSA-N 517.520 2.393 30 10 KEEE Cc1sc(C)c(S(=O)(=O)N[C@@H]2COC[C@H]2NC(=O)OC(C)(C)C)c1B1OC(C)(C)C(C)(C)O1 2282496505 BYGNJGCGCBBKKH-HUUCEWRRSA-N 502.464 2.235 30 10 KEEE CC(C)(C)OC(=O)NC[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2282829530 GFCULCCBAHJLPS-QWHCGFSZSA-N 522.882 2.349 30 10 KEEE CO[C@H]1C=CC=C(C)C(=O)NC2=CC(=O)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 253642502 ZRACUXWBSYZVLW-UPLAMSTMSA-N 530.618 2.434 30 10 KEEE CC(C)OC[C@@H](O)Cn1c(NN=C/C(Br)=C\c2ccccc2)nc2c1c(=O)nc(O)n2C 254288997 CKJYQBGUVAJYCR-FNLPPHQKSA-N 505.373 2.455 30 10 KEEE Cn1ccn(C)c1=NN=C1C=CC(=NCC/N=C2/C=CC(=NN=c3n(C)ccn3C)c3ccccc32)C=C1 725237223 BPWAGSJHVHHPSY-JXNGYJPBSA-N 506.618 2.228 30 10 KEEE O=C(CCSc1n[nH]c(NN=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1)Nc1ccc2c(c1)C(=O)NC2=O 1084280815 DEDWOQLXVJILDF-UHFFFAOYSA-N 525.463 2.072 30 10 KEEE NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3ccc(Br)cc3)n2)cc1 1084534273 YOLQAXQKPQGZSE-UHFFFAOYSA-N 510.399 2.391 30 10 KEEE C[C@]12CC/C(=N/OCC(=O)NCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)C=C1CC[C@@H]1[C@@H]2[C@@H]2C[C@@]3([C@@H](O)O2)[C@H]1CC[C@H]3C(=O)CO 1848433079 IBZBGFMHBDSFHP-WIULOAGRSA-N 715.914 2.155 30 10 KEEE C=CCOC(=O)c1sc(NC(=O)COc2nonc2CC(=O)NCc2ccc(OC)cc2)nc1C 1872649306 SVYKZSTZMQMZAW-UHFFFAOYSA-N 501.521 2.062 30 10 KEEE CC(=O)N1CCCc2cc(S(=O)(=O)N3CCC(OCC#CCN4CCN(C(C)C)CC4)CC3)ccc21 1890869909 MSQOWBXASHPVPX-UHFFFAOYSA-N 516.708 2.185 30 10 KEEE CS[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1NC(=O)c1nn(C)c(Cl)c1B1OC(C)(C)C(C)(C)O1 2282553432 YBOXFNLMDUVMHH-OLZOCXBDSA-N 500.858 2.453 30 10 KEEE CCOC(=O)c1ccc(N=C2SC(=CC(=O)OC)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1 2293883311 KVHPWTYOQFLWDY-UHFFFAOYSA-N 517.585 2.373 30 10 KEEE COc1ccc(S(=O)(=O)N2CCC[C@@H](C)C2)cc1N1CCN(S(=O)(=O)c2cccc(C#N)c2)CC1 23434597 VHDVHGBXRLTKCV-LJQANCHMSA-N 518.661 2.498 30 10 KEEE 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]1O 257374423 ACTOXUHEUCPTEW-GIPZMNOFSA-N 843.065 2.325 30 10 KEEE C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](CC(=O)O)C(=O)O 504641100 HXFUJZUMEQLQDU-PRICTKIOSA-N 561.628 2.186 30 10 KEEE CCN(CC)c1c(C=NNc2nc(Sc3nc4c(c(=O)n(C)c(=O)n4C)n3C)n[nH]2)c(C)nn1-c1ccccc1 1084471522 UFSNJAMVGXPPAT-UHFFFAOYSA-N 562.664 2.026 30 10 KEEE COC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@H](C)OC(=O)/C(=C/c1ccccc1[N+](=O)[O-])C(C)=O 1615947838 LFLAJNNUFGLXJY-LRHFHURTSA-N 504.517 2.327 30 10 KEEE C=CCN(CC=C)C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1 1868642058 KNQBEIYKNNHRKG-RPWUZVMVSA-N 548.658 2.328 30 10 KEEE CCOC(=O)N1CCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)N=C2NS(=O)(=O)c3ccccc32)CC1 1869927901 HJKMWBZRLKYRHC-OAQYLSRUSA-N 509.588 2.118 30 10 KEEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1O 2282325660 IBHSSCNLEWEMPW-GJZGRUSLSA-N 502.464 2.004 30 10 KEEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1C[C@@H](O)C[C@@H]1CNC(=O)OC(C)(C)C 2282825212 HUTBTCACBIMGKM-CABCVRRESA-N 502.464 2.004 30 10 KEEE COc1cc(C=Nn2c(COc3ccccc3)nnc2SCC(N)=O)ccc1OCCN1CCOCC1 2329898789 OKHOVBNTCLYXQP-UHFFFAOYSA-N 526.619 2.036 30 10 KEEE Cc1nn(C(C)C)c(C)c1/C=N/Nc1nc(SCCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n[nH]1 20905219 SNZGBEVVNLEHKX-SSDVNMTOSA-N 505.630 2.413 30 10 KEEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)/C(=C\Nc3ccc(C(=O)N4CCNC(=O)C4)cc3)C(=O)C[C@@H]1C)C2=O 1615242867 HKYPJFSMZJRQSR-PLBNEEOOSA-N 567.982 2.417 30 10 KEEE COc1cc(OC)c(OC)cc1/C=N/n1c(CNC(C)=O)nnc1SCC(=O)NCc1ccccc1 1874435845 AHWUQHDZGQZBGV-UVHMKAGCSA-N 512.592 2.231 30 10 KEEE 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@]1(C)O 1070017778 KYTWXIARANQMCA-BDUFSYRESA-N 748.952 2.047 30 10 KEEE COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)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 1565536208 PUAPOUIPTCFMNT-FNPFVBEOSA-N 657.717 2.099 30 10 KEEE CC(=O)NCc1nnc(SCC(=O)Nc2ccccc2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874431482 UCTXCSBVBDOAQN-BHGWPJFGSA-N 511.520 2.207 30 10 KEEE CO[C@H]1C[C@@H](CNC(=O)OC(C)(C)C)N(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282493956 WYCIGTRBCKWHHW-GJZGRUSLSA-N 502.464 2.350 30 10 KEEE CO[C@@H]1CN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)sc2C)C[C@@H]1NC(=O)OC(C)(C)C 2282836580 LWPILPYODPTPPU-LSDHHAIUSA-N 502.464 2.268 30 10 KEEE C[C@H]1CN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)nn2C)C[C@H](C)N1C(=O)OCc1ccccc1 2282848149 JYDWICGKSKVRCV-ROUUACIJSA-N 518.445 2.139 30 10 KEEE CC1(C)CC(=O)C2=C(C1)N(CCc1ccccc1)C(=O)[C@]2(NS(=O)(=O)c1nnc(N)s1)C(F)(F)F 100681650 QTNDEQJXXQRRDN-FQEVSTJZSA-N 529.566 2.428 30 10 KEEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCCO)c(CN3CCCCC3)cc2=O)nc1C 1870322905 CQQWNSGMMQAZOV-UHFFFAOYSA-N 504.609 2.342 30 10 KEEE CN(CCO)Cc1cc(=O)c(OCC(=O)Nc2sc3c(c2C#N)CCC3)cn1Cc1ccc(O)cc1 1870325704 KRWUKITVMZSNBY-UHFFFAOYSA-N 508.600 2.466 30 10 KEEE C=CCn1c(C(=O)N2CCN(c3ccc(OC)cc3)CC2)cc2c(N3CCC(C(N)=O)CC3)ncnc21 1873562755 RHAYEATWNJQYPP-UHFFFAOYSA-N 503.607 2.290 30 10 KEEE COc1ccc(OCCCc2nnc(SCC(N)=O)n2/N=C/c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 1874219963 NRGCCUCJFYLHNF-DHRITJCHSA-N 528.547 2.437 30 10 KEEE Cc1cccc(-n2ncc3c(=O)n4c(nc32)S[C@@H](CC(=O)N2CCC(OCC#CCN3CCN(C)CC3)CC2)C4)c1 1892006008 GDSXHZGOCONDAC-VWLOTQADSA-N 575.739 2.013 30 10 KEEE N#Cc1nc(-c2cccs2)oc1N1CCC(C(=O)N2CCO[C@H](C(=O)N3CCSCC3)C2)CC1 1892037727 KMAJLFHCKRTWGU-SFHVURJKSA-N 501.634 2.294 30 10 KEEE CC(C)(C)OC(=O)N1CC[C@H](O)[C@@H](NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2282827979 HBXUUHBDEJPQNJ-KBPBESRZSA-N 522.882 2.349 30 10 KEEE C/C(=N\Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)[nH]1)c1ccc([N+](=O)[O-])cc1 104446363 VJEILJUVGZKMSM-MFKUBSTISA-N 560.618 2.301 30 10 KEEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CC=C)c(CN3CCC(O)CC3)cc2=O)nc1C 1870323420 QBTUBJIOMIZBRN-UHFFFAOYSA-N 502.593 2.116 30 10 KEEE CCCCCCCCCCN=c1nc(N(CCO)CCO)[nH]c(=Nc2ccc3c(c2)C(=O)N(C)C3=O)[nH]1 1871633347 QYGCKMFZPLDFST-UHFFFAOYSA-N 513.643 2.028 30 10 KEEE COc1cc(/C=N/Nc2cnn([C@H]3CCS(=O)(=O)C3)c(=O)c2Br)cc(Br)c1O 1873527342 UZUUYAPFYBMIPA-PODRTGRWSA-N 536.202 2.288 30 10 KEEE CC(C)(C)OC(=O)N1CC[C@](O)(CCNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282862965 KZYUIUCUGRTNDH-OAQYLSRUSA-N 502.464 2.088 30 10 KEEE CC(C)(C)OC(=O)NC[C@H](O)CNS(=O)(=O)c1c(Cl)cc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2282869958 KTARZLFEFMAVHE-ZDUSSCGKSA-N 525.260 2.457 30 10 KEEE COc1ccc([C@H]2/C(=C(/O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 107768661 XMXUTXNRVNCZSR-MYXKAAJQSA-N 543.642 2.090 30 10 KEEE CCC(C)=NOc1nc(NC(=O)NS(=O)(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])nc(N2CCOCC2)n1 1083910891 FGONNWPWLCDHPD-UHFFFAOYSA-N 562.487 2.310 30 10 KEEE C=CCN(CC=C)c1nc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)n([C@H]2CCS(=O)(=O)C2)n1 1870004857 OEMFPYLRKGZRFM-AWEZNQCLSA-N 505.513 2.193 30 10 KEEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)[C@@H]3SCC(=O)N(C4CC4)[C@H]3c3cccnc3)CC2)CC1 1890448384 UMZPDPNGRXTVAV-WUFINQPMSA-N 539.746 2.266 30 10 KEEE CC(C)(C)OC(=O)NCC[S@@](C)(=O)=NS(=O)(=O)c1ccc(F)cc1B1OC(C)(C)C(C)(C)O1 2282497223 NDVPXUIWDDIEFK-JGCGQSQUSA-N 506.427 2.436 30 10 KEEE CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(C(=NO)c3ccccc3)c(O)c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 254493054 LGGWIFCVDQIBES-ZNJORYLTSA-N 559.524 2.081 30 10 KEEE CN(Cc1cc(B2OC(C)(C)C(C)(C)O2)cs1)S(=O)(=O)CCCN1C(=O)c2ccccc2C1=O 704309033 BIQIVWPVSBCXTB-UHFFFAOYSA-N 504.439 2.495 30 10 KEEE C[C@@]1(CC(N)=O)C2=N[C@@H](C[C@]34NC(=O)C[C@@]3(C)[C@H](CCC(=O)O)C(=CC3=NC(=C5C(=O)CC[C@@H]6C5=N[C@H](C2)[C@H]6CC(=O)O)[C@@H](CCC(=O)O)[C@@H]3CC(=O)O)N4)[C@H]1CCC(=O)O 941225973 RJAIVSHCCVSSHH-HKBAJJOCSA-N 848.907 2.331 30 10 KEEE Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N(CCNC(=O)OC(C)(C)C)Cc1ccccc1 2243439352 RNSRADNQWCKNQC-UHFFFAOYSA-N 520.461 2.435 30 10 KEEE Oc1c(Br)cc(Br)cc1/C=N\Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1 103296112 NVXVHZKADYQVHC-NHDPSOOVSA-N 543.220 2.221 30 10 KEEE Cc1sc(C)c(S(=O)(=O)N(C)C[C@@H](O)CNC(=O)OC(C)(C)C)c1B1OC(C)(C)C(C)(C)O1 2282502710 OZEVABGFCNUEEK-HNNXBMFYSA-N 504.480 2.170 30 10 KEEE CC(C)(C)OC(=O)N1CCO[C@@H](CCNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282871576 JFJIWONXEMVECR-HNNXBMFYSA-N 502.464 2.352 30 10 KEEE C=CCn1cc(/C=N/Nc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N[C@@H](C)CC)cc3)n[nH]2)cn1 59832052 XOVFONYXLFUPDO-URMYYVDKSA-N 517.641 2.441 30 10 KEEE 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=C\C=C(/C)C(=O)NC(=CC1=O)C2=O 103565438 QTQAWLPCGQOSGP-NXSHVLOTSA-N 560.644 2.408 30 10 KEEE in-vitro CCCCCCCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](COC(C)=O)O[C@@H](OC[C@H](O)CCCCCCCCCCC[C@@H](O)CC(=O)O)[C@H](O)[C@H]2O)O[C@H](COC(C)=O)[C@@H](O)[C@@H]1O 604377645 YNJGTZLINSMDCJ-PXPGMPDVSA-N 838.982 2.168 30 10 KEEE C=CC[C@H](NC(=O)[C@H](CCS(C)(=O)=O)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 757328582 AWAWPHUWTSJVSR-VXKWHMMOSA-N 500.573 2.474 30 10 KEEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCNC(C)=O)[C@@H]2c2cc(OC)c(O)c(OC)c2)cc1OC 1862577285 NTIFSJYZNKXOFA-OAQYLSRUSA-N 500.504 2.141 30 10 KEEE CC(=O)Nc1cccc(-n2nnc(C#N)c2NC(=O)CCCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c1 1870155254 DGHRBAJBZXGUPO-UHFFFAOYSA-N 502.447 2.020 30 10 KEEE CC(C)(C)OC(=O)N1C[C@H]2[C@@H](C1)OCCN2S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282853929 LDQHMDGWPBMIPF-JKSUJKDBSA-N 500.448 2.056 30 10 KEEE CO[C@@H]1C[C@@H](CNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)N(C(=O)OC(C)(C)C)C1 2282855032 YSECKPFGQIXTJS-JKSUJKDBSA-N 502.464 2.350 30 10 KEEE C=CCN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N(C)C)c3)=C(O)C(=O)N2CCCOC)c2ccccc21 101075822 UYZHKXHWCHLDJT-MHZLTWQESA-N 539.610 2.239 30 10 KEEE O=C(CCSc1nc(N/N=C/c2cccc([N+](=O)[O-])c2)n[nH]1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 104433498 OEXAWTGHMJFCHT-HZHRSRAPSA-N 560.618 2.301 30 10 KEEE COC(=O)/C(C)=C/C=C/[C@H](OC)[C@H](OC(N)=O)/C(C)=C/[C@H](C)[C@H](O)[C@@H](C[C@H](C)CC1=C(OC)C(=O)C=C(N)C1=O)OC 230080378 HRKSVRIGRTWRMY-JNJZDOTNSA-N 592.686 2.410 30 10 KEEE CO[C@@H]1O[C@@](C)([C@H]2CC(C)=C(C)C(=O)O2)[C@H]2C[C@H](O)[C@H]3[C@@H]4C[C@@H](O)[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]321 255247903 NPXYPNIBFMPFKU-VOMTZECLSA-N 516.631 2.440 30 10 KEEE COc1cc(/C=N/n2c(SC)nnc2[C@@H]2CC(=O)N(C(C)C)C2)ccc1OCCN1CCOCC1 1874335693 VYZFMEUCARTCNP-KWXFCVSUSA-N 502.641 2.326 30 10 KEEE Cc1c(C=C2SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(NCc2ccc3c(c2)OCO3)n(C)c(=O)c1C#N 2314523467 WADQRIJQCSEXCX-HNNXBMFYSA-N 558.663 2.295 30 10 KEEE CC(=O)NCc1nnc(SCC(=O)NC2CCCCC2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2330770353 XIUBQKBFNFUUKZ-UHFFFAOYSA-N 517.568 2.017 30 10 KEEE COc1ccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)[nH]2)cc1O 104438573 OZUJCEUURWNQOT-YDZHTSKRSA-N 531.620 2.480 30 10 KEEE CCNS(=O)(=O)c1ccc(NC(=O)CSc2nnc(NN=Cc3c(O)ccc4ccccc34)n2N)cc1 1083892583 DDZZNKZSZQGVMG-UHFFFAOYSA-N 540.631 2.326 30 10 KEEE CC(=O)Oc1ccc(C[C@H](NC(=O)c2cc(C)cc(S(N)(=O)=O)c2)C(=O)Nc2ccccc2C#N)cc1 1867234949 MAHNVKCURMTZFY-DEOSSOPVSA-N 520.567 2.419 30 10 KEEE CN(C)CCn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CN1CCC(CO)CC1 1870324737 XPNQJIWDVKPCPN-UHFFFAOYSA-N 513.664 2.054 30 10 KEEE O=C(CCOCCOCCOCCOCCOCCOCCOCCOCCOc1c2occc2cc2ccc(=O)oc12)ON1C(=O)CCC1=O 2060423233 KAPOWFSAKTYPBY-UHFFFAOYSA-N 723.725 2.048 30 10 KEEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N(CCO)CCCNC(=O)OC(C)(C)C 2282319548 VHXRIOFWHLWQSY-UHFFFAOYSA-N 504.480 2.254 30 10 KEEE CC(C)(C)OC(=O)N1CCN(NS(=O)(=O)c2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2)CC1 2282495206 JFDJNBQOKYQKST-UHFFFAOYSA-N 501.842 2.385 30 10 KEEE CCOC(=O)[C@H]1CCCN(c2c(C=C3SC(=S)N(CCC(=O)O)C3=O)c(C)c(C#N)c(=O)n2C)C1 2314457349 GBXWIMTVLUJYML-AWEZNQCLSA-N 518.617 2.021 30 10 KEEE COc1ccc(CNC(=O)CCSc2nnc(N/N=C/c3cc(OC)c(OC)c(OC)c3)n2N)cc1 20920152 LCXNWPSSBPSBOP-VULFUBBASA-N 515.596 2.271 30 10 KEEE CCOC(=O)CC(=NNc1cc(NN=C(CC(=O)OCC)C(=O)OCC)c([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)OCC 254826662 HIOBMGDKPILTSQ-UHFFFAOYSA-N 568.496 2.071 30 10 KEEE CO[C@@H]1[C@@H](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](N(C)C)[C@H]1O 575231820 SUBWVHAACKTENX-CSFDHJPXSA-N 698.895 2.054 30 10 KEEE CCc1nnc(CN(C)C(=O)CSc2n[nH]c(NN=Cc3c(C)nn(-c4ccccc4)c3N3CCOCC3)n2)o1 1084448574 FSWCKIWAIAJSKR-UHFFFAOYSA-N 565.664 2.278 30 10 KEEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCNC=O)[C@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1OC 1862578049 HJWBFMZWBNXUGW-QFIPXVFZSA-N 527.486 2.098 30 10 KEEE CC(C)[C@H](C(=O)Nc1c(C#N)nnn1Cc1cc([N+](=O)[O-])cc2c1OCOC2)N1C(=O)c2ccccc2C1=O 1870107460 JRKFFZJUJYOTSD-HXUWFJFHSA-N 531.485 2.232 30 10 KEEE C/C(=N/OCC(=O)O[C@@H](C)C(=O)Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1)c1ccc2c(c1)OCO2 73111259 PJLOUSRBKGKTEV-PTXYPZRJSA-N 547.586 2.056 30 10 KEEE COC(=O)c1[nH]c(C)c(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)c1C 103113207 YHVLKSOMQKGIMN-NNWMPZTLSA-N 512.519 2.080 30 10 KEEE COc1cccc(CNC(=O)CSc2nnc(N/N=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[nH]2)c1OC 253579162 ZHFDXHGNPNBRBI-LSFURLLWSA-N 516.496 2.493 30 10 KEEE Nn1c(NN=Cc2cccc(O)c2)nnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 1084357538 WQIPROCISAMGCM-UHFFFAOYSA-N 544.663 2.439 30 10 KEEE C=CCN(CC=C)C(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)c1cc(OC)c(OC)c(OC)c1 1862130519 CPEZCVIUCWZVFI-OAQYLSRUSA-N 511.575 2.076 30 10 KEEE COc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2C[C@@H](C)O)ccc1OCCN1CCOCC1 1863967504 OMXQMCZWJSFUHC-OSPHWJPCSA-N 541.557 2.274 30 10 KEEE CC[C@H](C)[C@H](C(=O)Nc1c(C#N)nnn1-c1ccc2c(c1)C(=O)N(C)C2=O)N1C(=O)c2ccccc2C1=O 1870157016 KVSOVYIPCLCTSY-RNODOKPDSA-N 511.498 2.014 30 10 KEEE CC1(C)OB(c2cc(Cl)sc2CNS(=O)(=O)CCN2C(=O)c3ccccc3C2=O)OC1(C)C 2303776457 BOOTZIRIQCWMPZ-UHFFFAOYSA-N 510.830 2.416 30 10 KEEE Cc1c(C(N)=O)cc(C(=O)CN2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)n1Cc1cccs1 43254691 KXNQKUKJWDBNHV-UHFFFAOYSA-N 511.629 2.066 30 10 KEEE CC(C)N1C(=O)CS[C@H](C(=O)N2CC[C@@H](COc3ccc4nncn4n3)C2)[C@@H]1c1ccc(C#N)cc1 1891064265 AYQUJAQYKQSBEG-DKLXNKCPSA-N 505.604 2.317 30 10 KEEE CCOC(=O)c1sc(NC(=O)CSc2nnc(N/N=C/c3ccc(C(=O)OC)cc3)n2N)c(C#N)c1C 104457469 GTJVSLPYMFLBPL-KIBLKLHPSA-N 542.603 2.374 30 10 KEEE Cn1ccn(C)c1=NN=C1C=CC(=NCC/N=C2\C=CC(=NN=c3n(C)ccn3C)c3ccccc32)C=C1 725237220 BPWAGSJHVHHPSY-GDRRDVMGSA-N 506.618 2.228 30 10 KEEE Cn1cc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)n[nH]2)cn1 1084119173 DWPQYHPAJYUAOG-UHFFFAOYSA-N 517.641 2.280 30 10 KEEE O=C(CCSc1n[nH]c(NN=Cc2ccc(O)cc2)n1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 1084187046 QFJBWSPEYJEQIN-UHFFFAOYSA-N 531.620 2.098 30 10 KEEE 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)ccc1OCC(N)=O 1614472554 RGROTCOSMRMSES-PPQRUJIESA-N 667.071 2.062 30 10 KEEE C=CCN(CC=C)C(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(OCCC)c(OCC)c1 1865729610 QVCDCAGUHXWBGZ-FQEVSTJZSA-N 510.591 2.167 30 10 KEEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1C[C@H](O)C[C@H]1CNC(=O)OC(C)(C)C 2282828029 HUTBTCACBIMGKM-LSDHHAIUSA-N 502.464 2.004 30 10 KEEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)[C@@H]2COC[C@H]21 2282870758 XHTFMXBBUDWWOM-HZPDHXFCSA-N 500.448 2.056 30 10 KEEE [N-]=[N+]=Nc1nonc1-c1nonc1-c1nonc1NCCNc1nonc1-c1nonc1-c1nonc1N=[N+]=[N-] 2295355825 QMVMLSNBTSHLAD-UHFFFAOYSA-N 550.336 2.060 30 10 KEEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C(=CNc3ccc(N(CC(N)=O)S(C)(=O)=O)cc3)C(=O)C[C@H]1C)C2=O 2297628832 QGIAOUNTTCANBS-SRGMZFCMSA-N 592.026 2.096 30 10 KEEE COc1ccc(C(=O)CSc2nnc(N/N=C/c3cc(OC)c(O)c([N+](=O)[O-])c3)n2N)cc1OC 21326825 LBMQGEFFACRCFY-LSFURLLWSA-N 503.497 2.053 30 10 KEEE COCCSc1nnc(NC(=O)CSc2n[nH]c(NN=Cc3cc([N+](=O)[O-])ccc3O)n2)s1 1084228216 KZYGCOFSRJWTBS-UHFFFAOYSA-N 511.571 2.185 30 10 KEEE COc1ccc(CNC(=O)CSc2nnc(NN=Cc3cc(Br)ccc3O)n2N)cc1 1084339578 JAYXDTGIUWGLND-UHFFFAOYSA-N 506.386 2.323 30 10 KEEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1cccc(O)c1 1862603282 WKPUZGQPLVVZJB-HSZRJFAPSA-N 525.514 2.372 30 10 KEEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1 1863946336 XVEXRIZGOVLKAI-MUUNZHRXSA-N 581.666 2.325 30 10 KEEE CCCCCCCCCC=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 2333093427 IRFYVBULXZMEDE-SPPZDQJTSA-N 947.832 2.362 30 10 KEEE C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21 101068091 HDDWOJNKYRDWQS-NDEPHWFRSA-N 552.653 2.154 30 10 KEEE Cc1nn(CCO)c(C)c1/C=N/Nc1nnc(SCC(=O)Nc2nnc(SCc3ccccc3)s2)n1N 253573133 RBAJCHOXWPNXJN-AUEPDCJTSA-N 559.707 2.118 30 10 KEEE COc1cccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n[nH]2)c1O 1084164136 DYCDVZXODPCSNO-UHFFFAOYSA-N 531.620 2.480 30 10 KEEE COc1ccc(OC)c(Cc2nnc(N3CCN([C@H](C)C(=O)Nc4ccc(C#N)cc4)CC3)nc2O)c1 1859429608 IPICUBKKGMIMMU-QGZVFWFLSA-N 503.563 2.206 30 10 KEEE N#Cc1ccc(NC(=O)[C@H](CO)NC(=O)c2cc(-c3ccc(Cl)cc3)n([C@H]3CCS(=O)(=O)C3)n2)cc1 1866635875 QFJBPHGKIPKGJW-FPOVZHCZSA-N 527.990 2.164 30 10 KEEE C=CCN(CC=C)c1nc(NC(=O)c2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)n([C@H]2CCS(=O)(=O)C2)n1 1870002159 DCZLGGVYWNKEGP-KRWDZBQOSA-N 526.619 2.463 30 10 KEEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@]1(CO)CCN(C(=O)OC(C)(C)C)C1 2282835324 SGHUDSDJPWKMFB-OAQYLSRUSA-N 502.464 2.006 30 10 KEEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CCOC[C@@H]1CNC(=O)OC(C)(C)C 2282845741 YMXAJAQSRCZBGV-HNNXBMFYSA-N 502.464 2.270 30 10 KEEE C=CCOc1ccccc1[C@H]1C(C(=O)N[C@H](C)c2ccc(OC)cc2)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865729369 ZUOMUJLQVPJHNV-IERDGZPVSA-N 518.570 2.229 30 10 KEEE CC[C@](C)(NC(=O)c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1)C(=O)Nc1cccc(C#N)c1 1866655632 MPGJTHMAQHOVNU-OFNKIYASSA-N 503.602 2.056 30 10 KEEE C=CCN(CC=C)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCS(=O)(=O)c1ccc(NC(C)=O)cc1 1868744065 YVCDYXNDMPOVJB-DEOSSOPVSA-N 513.616 2.443 30 10 KEEE C#CCOc1cn(CCc2nc(-c3ccc(OC)cc3)cs2)c(CN2CCN(CCO)CC2)cc1=O 1870560119 IITCKCGMNMRUHR-UHFFFAOYSA-N 508.644 2.345 30 10 KEEE Cc1cccc(-n2ncc3c(=O)n4c(nc32)S[C@@H](CC(=O)N2CCN(c3ncccc3C#N)CC2)C4)c1 1892402982 LQPRMJYRYUOVNO-FQEVSTJZSA-N 512.599 2.371 30 10 KEEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C[C@H]1CCO 2282866533 LDKRRKDHEDFKGV-OAHLLOKOSA-N 502.464 2.040 30 10 KEEE COc1ccc(CCN(CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]2O)cc1OC 248269053 PMBMAYXZKGXGNE-IZVMGBCISA-N 616.708 2.355 30 10 KEEE C/C(=C\[C@@H](O)[C@@H]1OC1(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[C@]12C 257506978 OUICDHFBMJCDTL-HLLXBQGJSA-N 652.866 2.283 30 10 KEEE endogenous,in-man CO[C@H]1/C=C/C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@@H](OC)[C@@H](O)[C@H](C)/C=C(\C)[C@H]1OC(=N)O)C2=O 888084621 KUFRQPKVAWMTJO-HVJREBLZSA-N 616.756 2.327 30 10 KEEE Cc1ccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n[nH]2)cc1 1083902672 FTOGFJHUJPZJCL-UHFFFAOYSA-N 515.621 2.311 30 10 KEEE Cc1ccc([C@@H](C#N)NC(=O)[C@H](CO)NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(F)cc2)C3=O)cc1 1867730226 RSELBHYGRBFGSF-PKTZIBPZSA-N 500.486 2.407 30 10 KEEE C=CCn1cc(OCC(=O)NCCN(CC)CC)c(=O)cc1CN1CCN(c2ccccc2OC)CC1 1870535463 WAGDNNTYEDYLSS-UHFFFAOYSA-N 511.667 2.202 30 10 KEEE C=CCn1c(C(=O)N2CCC(N(C)C)CC2)cc2c(NCCc3ccc(S(N)(=O)=O)cc3)ncnc21 1875231338 JQAKXNZAJSGDKL-UHFFFAOYSA-N 511.652 2.086 30 10 KEEE CC(C)(C)OC(=O)NCC[S@](C)(=O)=NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1F 2282312963 DPFHNUPNYSHRJA-YTTGMZPUSA-N 506.427 2.436 30 10 KEEE CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](CC(N)=O)C(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C 2297639207 CESZBWDCEVHSEC-KNMVBNFDSA-N 517.623 2.087 30 10 KEEE CC1=C[C@H]2O[C@@H]3C[C@@H](OC(=O)C=CC=C[C@@H](OCCC4=CC(=O)OC4)[C@@H](C)O)[C@@](C)([C@]34CO4)[C@@]2(CO)CC1 2297748724 JGIYRVDWRBKREW-QBWBOGBZSA-N 530.614 2.315 30 10 KEEE CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@@H]1O 253530290 XQCGNURMLWFQJR-ACLXTEGSSA-N 548.673 2.433 30 10 KEEE C=CCn1cc(OCC(=O)N(C)C[C@@H]2CCCO2)c(=O)cc1CNc1ccc(N2CCN(C)CC2)cc1 1870992532 VKHXSSIEQZZWNL-VWLOTQADSA-N 509.651 2.414 30 10 KEEE COc1ccc([C@H]2[C@H](C(=O)N3CCC(OCC#CCN4CCN(C)CC4)CC3)SCC(=O)N2C2CC2)cc1 1890584928 ONIAHARTOCWRJA-WUFINQPMSA-N 540.730 2.101 30 10 KEEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@@H]1COCCN(C(=O)OC(C)(C)C)C1 2282831921 GRSRVOOEIWADMJ-HNNXBMFYSA-N 502.464 2.270 30 10 KEEE CC(C)(C)OC(=O)N1C[C@@H]2OCCN(S(=O)(=O)c3cc(B4OC(C)(C)C(C)(C)O4)cs3)[C@H]2C1 2282853927 LDQHMDGWPBMIPF-HOTGVXAUSA-N 500.448 2.056 30 10 KEEE C=CCn1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(I)cc3)n2N)cn1 253560740 BENKTSHORDCJHJ-DNTJNYDQSA-N 523.364 2.156 30 10 KEEE COc1cc(C=NNc2nc(SCC(=O)NC3CC(C)(C)NC(C)(C)C3)n[nH]2)cc([N+](=O)[O-])c1O 1084578838 CQVUIMADYZWEFF-UHFFFAOYSA-N 506.589 2.391 30 10 KEEE C[C@]12CC/C(=N/OCC(=O)NCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)C=C1CC[C@@H]1[C@@H]2[C@@H]2C[C@]3([C@@H](O)O2)[C@@H](C(=O)CO)CC[C@H]13 1848433080 IBZBGFMHBDSFHP-WKCVDOESSA-N 715.914 2.155 30 10 KEEE CN(C)CCN(CCNC(=O)OC(C)(C)C)S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282422247 ZEHLPFUUQDJJST-UHFFFAOYSA-N 503.496 2.124 30 10 KEEE CC(C)(C)OC(=O)NC[C@@H]1CN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CCCO1 2282848859 STSWUSBFVYUCHV-OAHLLOKOSA-N 502.464 2.352 30 10 KEEE O=C(Oc1ccc(C=NNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)c1ccc(F)cc1 252604089 FWCLCUHJWXGDGY-UHFFFAOYSA-N 507.526 2.349 30 10 KEEE CC(C)C1=CC(=O)[C@@](C)([C@@H]2[C@H](O)C[C@@]3(C)[C@@H]4CC=C5[C@@H](CC[C@@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O[C@@H]6O[C@H](C)[C@H](O)[C@@H](O)[C@@H]6O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O1 253617820 WPXIIGGPWPYUSJ-VYRAFCPHSA-N 762.934 2.315 30 10 KEEE O=C(O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCS 1857792044 LCPCJBPVVLMZEP-UHFFFAOYSA-N 558.731 2.101 30 10 KEEE CCCCCCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1cccc(OC)c1OC 1865722906 CLGOUQDAPBICCG-GOSISDBHSA-N 500.596 2.273 30 10 KEEE CC(C)[C@H](C(=O)Nc1c(C#N)nnn1-c1ccc(N2CCN(C)CC2)cc1)N1C(=O)c2ccccc2C1=O 1870143257 FEENNXHICGKHOZ-HSZRJFAPSA-N 512.574 2.150 30 10 KEEE COc1cc(/C=N/n2c(Cc3ccccc3)nnc2SCC(N)=O)ccc1OCCN1CCOCC1 1874417456 HAXIDZIIKSWLDC-WPWMEQJKSA-N 510.620 2.048 30 10 KEEE CC1(C)OB(c2ccccc2S(=O)(=O)NC[C@@H]2CN(C(=O)OCc3ccccc3)CCO2)OC1(C)C 2282354237 NVDFYBUIIQBRBY-HXUWFJFHSA-N 516.425 2.302 30 10 KEEE CCCNC(=O)CSc1nnc(C2CC2)n1N=Cc1ccc(OCCN2CCOCC2)c(OC)c1 2331737837 OTPFQXCHPPTBNV-UHFFFAOYSA-N 502.641 2.376 30 10 KEEE CCN(CC)c1ccc(/C=N/Nc2nc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n[nH]2)cc1 20832820 CDNODUIYDVCBJN-YDZHTSKRSA-N 502.626 2.475 30 10 KEEE Cc1nn(CCO)c(C)c1/C=N/Nc1nc(SCCC(=O)Nc2cccc(N3CCCC3=O)c2)n[nH]1 59888162 BDNATAWOYVMHRY-ZVHZXABRSA-N 511.612 2.304 30 10 KEEE COc1ccc(/C(C)=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@H](O)COc2cccc(C)c2)cc1 107225142 HUZQTIBGDJKZRJ-XTFCHBONSA-N 506.563 2.027 30 10 KEEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)c1 1862709406 UXNHMLXTMZAXHI-HSZRJFAPSA-N 525.514 2.285 30 10 KEEE CCN1CCN(CC#CCOC2CCN(C(=O)CCCn3nc(-c4ccc(OC)cc4)ccc3=O)CC2)CC1 1890730900 NKBFNFJJRNKAQF-UHFFFAOYSA-N 535.689 2.348 30 10 KEEE CC(C)N1C(=O)CS[C@H](C(=O)NCC2CCN(S(=O)(=O)C3CC3)CC2)[C@H]1c1ccc(C#N)cc1 1891599160 HDJWSAUSHLCIFB-PKTZIBPZSA-N 504.678 2.272 30 10 KEEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCN(Cc3nnnn3-c3ccc(F)cc3)CC2)[C@H]1c1ccc(C#N)cc1 1892000956 RBVXPHBFYVNUOL-CLJLJLNGSA-N 548.648 2.411 30 10 KEEE Cn1nc(B2OC(C)(C)C(C)(C)O2)c(C(=O)NCCN(OCc2ccccc2)C(=O)OC(C)(C)C)n1 2243422844 MULQGUGAJQKURE-UHFFFAOYSA-N 501.393 2.213 30 10 KEEE CC(C)(C)OC(=O)N1C[C@@H]2OCCN(S(=O)(=O)c3sccc3B3OC(C)(C)C(C)(C)O3)[C@@H]2C1 2282847575 AWDQHNNPESDBBR-CVEARBPZSA-N 500.448 2.056 30 10 KEEE CCN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N(C)C)c3)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21 101075637 KFFRNXDUSBYNBJ-MYUZEXMDSA-N 539.610 2.215 30 10 KEEE COC(=O)c1[nH]c(C)c(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1C 103224678 SDVCCNJQDMFPDB-LAGVDGIJSA-N 526.546 2.470 30 10 KEEE 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@]1(C)O 575232365 KYTWXIARANQMCA-JNTXTTGJSA-N 748.952 2.047 30 10 KEEE in-vitro CC(C)C[C@@H]1NC(=O)CN(C(=O)CC2=C(c3ccccc3)CCC2=O)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O 1616069510 RSAALRQONUMRMF-FRDKBHKLSA-N 643.785 2.257 30 10 KEEE CC1(C)OB(c2ccsc2S(=O)(=O)N[C@H]2COCCN(C(=O)OCc3ccccc3)C2)OC1(C)C 2267373305 BJKCRHOAPPNMJH-GOSISDBHSA-N 522.454 2.363 30 10 KEEE C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C)C(=O)N[C@H](CCSC)C(=O)O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C 2297639593 ROTCNZAVWSFMFU-YOVDDKSCSA-N 603.782 2.484 30 10 KEEE COc1cc(OC)c(OC)cc1C=Nn1c(CNC(C)=O)nnc1SCC(=O)NCc1ccccc1 2330794348 AHWUQHDZGQZBGV-UHFFFAOYSA-N 512.592 2.231 30 10 KEEE C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@@H](N(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C2CC2)C1 204864084 BCDJUOZPFWFIOD-QFBILLFUSA-N 501.437 2.259 30 10 KEEE C=C1[C@H]2C(=O)[C@H]3[C@H]4N(C)[C@H]5C[C@@]3([C@@H]1OC(C)=O)[C@@H]([C@@H]2OC(C)=O)[C@]41[C@H](OC(C)=O)[C@H](OC(=O)c2ccccc2)C[C@@](C)(C=O)[C@@H]51 257398071 COSBAEJVJIUFND-WWXBMASCSA-N 619.667 2.306 30 10 KEEE biogenic Cc1cccc(OC[C@H](O)Cn2c(NN=Cc3ccc(Br)cc3)nc3c2c(=O)n(C)c(=O)n3C)c1 2318581809 ZAVSPWXFTPISKU-GOSISDBHSA-N 541.406 2.391 30 10 KEEE COc1cc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc4c(c3)OCO4)n2N)cc(OC)c1OC 20920119 ZJZDMHMWUYIYAX-BHGWPJFGSA-N 515.552 2.313 30 10 KEEE O=C(N[C@H](CCS)C(=O)O)c1cc(I)cc(I)c1O 302310273 ORXZYSYMNVPYOA-MRVPVSSYSA-N 507.087 2.104 30 10 KEEE 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](CO)C(=O)O)C(C)C)CC[C@@]4(C)[C@H]3CC[C@]21C 1565535723 BMCVYNOMKBSIRU-SJQPDXPISA-N 571.715 2.389 30 10 KEEE 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)N1CCC[C@H]1C(=O)O 1565537251 OZYIJRBLAGRFLQ-ZNXVZTIOSA-N 559.656 2.188 30 10 KEEE C=CCN(CC=C)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CC(=O)N(c2ccccc2C(=O)OC)C1 1862181021 SZBNRIXAKUPMII-OFNKIYASSA-N 505.571 2.460 30 10 KEEE COc1ccc(CCN2C(=O)c3ccc(C(=O)N[C@@H](CO)C(=O)N[C@H](C#N)c4ccc(C)cc4)cc3C2=O)cc1 1867510168 WOMIXRWGFUTJIN-FTJBHMTQSA-N 540.576 2.314 30 10 KEEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCO)c(CN3C[C@H](C)C[C@@H](C)C3)cc2=O)nc1C 1870322903 CQNGNZBUVVTISC-IAGOWNOFSA-N 518.636 2.444 30 10 KEEE C=CCNC(=O)NC(=O)C[S@@](=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 1882592939 VMYLNPBBIMUOQF-BMBVOOAPSA-N 513.572 2.129 30 10 KEEE Cc1cc(N(C)C)nc(N2CCN(C(=O)[C@H]3SCC(=O)N(C(C)C)[C@H]3c3ccc(C#N)cc3)CC2)n1 1890532868 ZTMWOUQDDWVDKD-ZEQRLZLVSA-N 507.664 2.465 30 10 KEEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@H]1COC[C@H]1CNC(=O)OC(C)(C)C 2282310317 RYLBWWGPIXKGBN-CABCVRRESA-N 502.464 2.174 30 10 KEEE COCC1(NC(=O)OC(C)(C)C)CC(NS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282871024 AMNIIWLQSYXJCQ-UHFFFAOYSA-N 502.464 2.398 30 10 KEEE C=CCn1c(=N)/c(=C/c2c(OC)cc(OC)cc2OC)s/c1=C(\C#N)S(=O)(=O)c1ccc(C)cc1 22835897 UWCOTKFGOZYWIJ-MELBILGMSA-N 511.625 2.484 30 10 KEEE COc1ccc(/C(C)=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)[nH]2)cc1 104443011 XTECGFWLHCCPPO-WGOQTCKBSA-N 545.647 2.401 30 10 KEEE CC(=O)O[C@H]1[C@H](OCc2ccccc2)[C@](COCc2ccccc2)(COS(C)(=O)=O)O[C@@H]1OC(C)=O 200690749 DZNOYTCPAYPNAK-QORCZRPOSA-N 522.572 2.355 30 10 KEEE N#CCCOC[C@@H]1O[C@H](O[C@]2(COCCC#N)O[C@H](COCCC#N)[C@@H](OCCC#N)[C@@H]2OCCC#N)[C@@H](OCCC#N)[C@H](OCCC#N)[C@H]1OCCC#N 257618752 XCKPLVGWGCWOMD-LKCXEKGWSA-N 766.809 2.108 30 10 KEEE 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@@]1(C)O 1085211917 KYTWXIARANQMCA-KSAVLISMSA-N 748.952 2.047 30 10 KEEE C=CCOC(=O)c1sc(NC(=O)CN2CCN(S(=O)(=O)c3cc(C)c(C)cc3OC)CC2)nc1C 1858634178 IARDHYICXSAYCZ-UHFFFAOYSA-N 522.649 2.365 30 10 KEEE C=CCN(CC=C)C(=O)[C@H]1CSCN1C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 1862250830 CIRMZIQSEVIMAU-LJQANCHMSA-N 500.042 2.077 30 10 KEEE CN1CCN(CC#CCOC2CCN(C(=O)[C@@H]3CCCCN3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1 1890918507 KCRHPDKJKFZWGE-VWLOTQADSA-N 537.126 2.142 30 10 KEEE CC1(C)OB(c2ccsc2S(=O)(=O)N[C@@H]2COCCN(C(=O)OCc3ccccc3)C2)OC1(C)C 2267373306 BJKCRHOAPPNMJH-SFHVURJKSA-N 522.454 2.363 30 10 KEEE 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](C=C[C@]34CO4)[C@@H]2C)=C(O)N1[C@@H]1CC[C@H](O)[C@H](C)O1 71789145 UEFVDAXLJNYMAZ-ONVRBHABSA-N 600.709 2.460 30 10 KEEE in-vivo Nn1c(N/N=C/c2c(O)ccc3ccccc23)nnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 104458672 NKPNNWWXODQUMQ-JFLMPSFJSA-N 582.668 2.048 30 10 KEEE C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)O 757233521 AFNCNVVHWHXVIQ-VXKWHMMOSA-N 500.573 2.474 30 10 KEEE O=C(CSc1n[nH]c(NN=Cc2cccs2)n1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 1084204662 XVPVFGZVDGCKLI-UHFFFAOYSA-N 507.623 2.064 30 10 KEEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCNC(C)=O)=C(N)Oc2c1c(CC)nn2-c1ccccn1 1864326992 NOWSYFLDKPMUBW-JOCHJYFZSA-N 502.575 2.341 30 10 KEEE C=CCn1c(=NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)sc2cc(S(N)(=O)=O)ccc21 254489278 WPNJTFRGDURBPI-HZPDHXFCSA-N 550.684 2.075 30 10 KEEE CN(C)S(=O)(=O)c1cccc(N=C2SCCCN2c2c(N)n(Cc3ccccc3)c(O)nc2=O)c1 254698920 JCEXUWHUKLCIOS-UHFFFAOYSA-N 514.633 2.461 30 10 KEEE Cc1ccc([C@H](C#N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)c2ccc3c(c2)C(=O)N(CC(=O)O)C3=O)cc1 1867648211 DSERIJPDXMBCIF-RPWUZVMVSA-N 540.532 2.103 30 10 KEEE Cc1cc(S(=O)(=O)N[C@H](C)C2(O)CN(C(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282304406 KFKJNDDNDZFOHD-CQSZACIVSA-N 502.464 2.004 30 10 KEEE CC(C)(C)OC(=O)N1CCC[C@](CO)(NS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282884807 STIRMPGKIGKVMY-NRFANRHFSA-N 502.464 2.088 30 10 KEEE COc1cc2[nH]c(C(=O)O)c(C=Nn3c(SCC(=O)NC4CCCC4)nnc(C)c3=O)c2cc1OC 2321655283 UGYRKFTURTZDGC-UHFFFAOYSA-N 514.564 2.177 30 10 KEEE O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 222240129 JJXLHDOGDUREHR-XVMARJQXSA-N 546.236 2.373 30 10 KEEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C\NCc3ccc(S(N)(=O)=O)cc3)C(=O)C[C@@H]1C)C2=O 1615248893 NWXCYASTNWBCML-AXHJJSPXSA-N 534.974 2.170 30 10 KEEE CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C 1857741788 LPLVUJXQOOQHMX-MJCGEUQASA-N 822.942 2.246 30 10 KEEE CCOC(=O)CCN(CC)C(=O)NS(=O)(=O)c1ccc(CCNC(=O)c2cccc(C#N)c2)cc1 1858987894 QTNVTNFOMNCKSC-UHFFFAOYSA-N 500.577 2.204 30 10 KEEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CC(C)C)c(CN(CC)CCO)cc2=O)nc1C 1870323225 LVOTUGRIVPMDLF-UHFFFAOYSA-N 506.625 2.444 30 10 KEEE Cn1c(=O)c2cc(C(=O)N3CCC(COc4ncccc4C#N)CC3)n(Cc3ccccc3)c2n(C)c1=O 1891637634 ZROJMBZDLQVHAR-UHFFFAOYSA-N 512.570 2.285 30 10 KEEE CC(C)(C)OC(=O)N[C@@H]1[C@@H]2CCO[C@H]2[C@@H]1NS(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282491728 MGGQZAPMYDWYJJ-WBQNTZJQSA-N 500.448 2.006 30 10 KEEE COC1(CCNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CN(C(=O)OC(C)(C)C)C1 2282853203 ZNABCBKZJIPJAB-UHFFFAOYSA-N 502.464 2.352 30 10 KEEE CCNS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(N/N=C/c3ccc(N(C)C)cc3)n2)cc1 21075993 JPHXILRARNAOLW-LPYMAVHISA-N 502.626 2.346 30 10 KEEE C/C(=N\Nc1nnc(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)[nH]1)c1ccccc1O 253575412 UNZVBINBOQPESQ-WGOQTCKBSA-N 545.647 2.488 30 10 KEEE CC1(C)[C@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C 616582783 LPLVUJXQOOQHMX-CRRIORFWSA-N 822.942 2.246 30 10 KEEE CC(CC(C)C)=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)n[nH]1 1084257176 SUTKRGMUFPTDNY-UHFFFAOYSA-N 508.674 2.306 30 10 KEEE COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H](C)O)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1OC 1863854736 BHIUQMFLPUGANH-QYBDOPJKSA-N 556.612 2.383 30 10 KEEE N#Cc1ccc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)cc2)cc1 1866648953 UIBKWFGBVOPRKP-DQEYMECFSA-N 567.645 2.204 30 10 KEEE CSCC[C@@H](NC(=O)c1ccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1)C(=O)Nc1cccc(C#N)c1 1866653890 AYKMSGPMTWZWQU-LEWJYISDSA-N 535.669 2.009 30 10 KEEE C=CCN(CC=C)C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1 1868596069 OUXIPRZQLGNRAW-RUZDIDTESA-N 528.650 2.304 30 10 KEEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1C(=O)NCC1(N(Cc2ccccc2)Cc2ccccc2)COC1 2255865135 DOCKSXHWZDONID-UHFFFAOYSA-N 517.439 2.316 30 10 KEEE COC(=O)[C@@H]1C(=O)C(=CNCCCCCCNC=C2C(=O)CC(C)(C)[C@@H](C(=O)OC)C2=O)C(=O)CC1(C)C 2297681241 RLQGKUISCABMBZ-SZPZYZBQSA-N 532.634 2.208 30 10 KEEE COCCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccccc1 2297743611 MUGIADZICTZCON-QFIPXVFZSA-N 500.573 2.166 30 10 KEEE Cc1c(/C=C2/SC(=S)N(CC(=O)O)C2=O)c(N2CCN(c3ccccc3)CC2)n(C)c(=O)c1C#N 33812418 ARBRTNNOGCHUKA-XDHOZWIPSA-N 509.613 2.178 30 10 KEEE Cc1c(/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(N2CCN(c3ccccc3)CC2)n(C)c(=O)c1C#N 100992790 PVRVIAWSEPBRBJ-VZMFNRANSA-N 569.734 2.280 30 10 KEEE CC(=O)OC[C@@H](OC(C)=O)[C@@H]1OC(=O)C(=N\Nc2ccc([N+](=O)[O-])cc2)/C1=N\Nc1ccc([N+](=O)[O-])cc1 101570510 WJENUNQQKHBGQA-CWQBHJHMSA-N 528.434 2.159 30 10 KEEE CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccc(N=Nc2ccccc2)cc1)C(=O)NCC(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O 256009047 WLJYNHBZKOQNNI-MBEDZMRZSA-N 776.896 2.464 30 10 KEEE CCn1c(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 256020987 ZYWPHCQQTRNCDX-OKULVTJJSA-N 536.701 2.050 30 10 KEEE COC(=O)c1cc(C(=O)OC)cc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N3CCOCC3)C2=O)c1 526695415 XXMNKQPHVSEQAV-UHFFFAOYSA-N 536.566 2.353 30 10 KEEE Nn1c(NN=Cc2ccc(O)cc2)nnc1SCC(=O)Nc1ccc(I)cc1 1084030930 JKOBVQJVBOHXCS-UHFFFAOYSA-N 509.333 2.479 30 10 KEEE C=CCOC(=O)[C@@H]1O[C@@H](OC(=O)CC2=C(C)/C(=C/c3ccc([S@](C)=O)cc3)c3ccc(F)cc32)[C@@H](O)[C@@H](O)[C@@H]1O 1848435955 MYTGZSXIKWUBPU-GOPMYKMMSA-N 572.607 2.361 30 10 KEEE Cc1c([N+](=O)[O-])cc(C(=O)Nc2c(C#N)nnn2Cc2cc([N+](=O)[O-])cc3c2OCOC3)cc1[N+](=O)[O-] 1870112881 BYUXHNQYLKVWIP-UHFFFAOYSA-N 510.379 2.350 30 10 KEEE C=CCn1cc(OCC(=O)Nc2ccc(I)cc2)c(=O)cc1CN1CCN(C)CC1 1870595773 CMMAQYLRXFUYNH-UHFFFAOYSA-N 522.387 2.404 30 10 KEEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCCN(c3ccc4nncn4n3)CC2)[C@H]1c1ccc(C#N)cc1 1890889436 IUNMHKLIZLTASK-DNQXCXABSA-N 504.620 2.128 30 10 KEEE CCOc1cc(C=NNc2nc(SCCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n[nH]2)ccc1O 1084131845 MVFPDFRWIMEMJH-UHFFFAOYSA-N 505.582 2.123 30 10 KEEE C=CCn1c(C(=O)Nc2ccc(I)cc2)cc2c(N(CCO)CCO)ncnc21 1873645862 BGSTXFVYPZVQBE-UHFFFAOYSA-N 507.332 2.265 30 10 KEEE CC(C)(O)CCC(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3C(=O)C=C4[C@H](C[C@H](O)[C@H](O)C4(C)C)[C@@]3(C)C(=O)C[C@@]12C 2080446991 CEXXNUWIPXZZMB-NNFIFMPWSA-N 534.690 2.123 30 10 KEEE CC1(C)OB(c2ccsc2S(=O)(=O)N[C@@H]2CCOC[C@H]2NC(=O)OCc2ccccc2)OC1(C)C 2267369768 BCNPDBYRXMXYOL-RTBURBONSA-N 522.454 2.410 30 10 KEEE CC(C)(C)OC(=O)N1CCN([S@](C)(=O)=NC(=O)c2ncsc2B2OC(C)(C)C(C)(C)O2)CC1 2282527188 ZLICUHSBDXNMGS-MGBGTMOVSA-N 500.452 2.148 30 10 KEEE Cc1ccc(CNC(=O)CSc2nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3N3CCOCC3)n2N)cc1 253573855 RXFWYIATCFSCCK-OCSSWDANSA-N 560.688 2.486 30 10 KEEE C=CCN1C(=O)C(=c2sc3n(c2=O)[C@@H](c2ccc(OC)c(OC)c2)C(C(=O)OC)=C(C)N=3)c2ccccc21 254908672 RVPWDRSNYKCPON-QHCPKHFHSA-N 531.590 2.328 30 10 KEEE C[C@H]1Cc2cc(O)c3c(c2C(=O)O1)C(=O)C(O)=C(C1=C(O)C(=O)c2c(c(O)cc4c2C(=O)O[C@H](C)C4)C1=O)C3=O 299817852 XBXPRQMBBLPSNN-OCAPTIKFSA-N 546.440 2.383 30 10 KEEE biogenic CC[C@@](C)(NC(=O)c1ccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1)C(=O)Nc1cccc(C#N)c1 1866655631 MPGJTHMAQHOVNU-NZQKXSOJSA-N 503.602 2.056 30 10 KEEE N#C[C@@H](c1cccs1)N1CCC(C(=O)NCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)CC1 1868145829 INSRHMRIDQDCPQ-FQEVSTJZSA-N 539.643 2.370 30 10 KEEE CC1(C)OB(c2cncc(S(=O)(=O)N[C@H]3CCCN(C(=O)OCc4ccccc4)C3)c2)OC1(C)C 2267719677 FAOXXLQGGQCKGU-FQEVSTJZSA-N 501.414 2.460 30 10 KEEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(N(C)C)cc3)n2N)cc(OC)c1OC 20919829 IZXCIUVFNNVVAF-WYMPLXKRSA-N 500.585 2.261 30 10 KEEE C=CCn1c(=O)/c(=C/c2cn(-c3ccccc3)nc2-c2cccnc2)s/c1=C(/C#N)C(=O)NCCCOCC 103957173 GWMITFVNWQXPEN-FRLPQCGCSA-N 540.649 2.389 30 10 KEEE C[C@H]1O[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)C[C@@H](O)[C@H]1O 2297638640 VAQVCNUMZITNLC-BKLNAZBTSA-N 591.742 2.034 30 10 KEEE C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](OC(=O)C[N+](C)(C)C)CC[C@]34C=O)[C@]1(O)CC[C@H]2C1=CC(=O)OC1 2297727764 KFPMAYKBBLAZFX-SCXOIPEXSA-N 504.644 2.155 30 10 KEEE CN(C)CCN1C(=O)C(=O)/C(=C(\O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccc(Cl)cc1 102518461 DVZDRFUMCKHWHX-VFJWVMJUSA-N 534.034 2.344 30 10 KEEE COC(=O)[C@H](Cc1ccc(O)c(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 1565536290 VQJREPKBHCUTJQ-RKBLWCKCSA-N 655.741 2.424 30 10 KEEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccc(OC)cc2OC)cn1CCOCCO 1870394930 QGDIRRXXULHWAX-UHFFFAOYSA-N 501.580 2.066 30 10 KEEE CCN1CCN(CC#CCOC2CCN(C(=O)[C@H]3CCCN3S(=O)(=O)c3cccc(Cl)c3)CC2)CC1 1890951300 YVHWHXMIXSLTEP-RUZDIDTESA-N 537.126 2.142 30 10 KEEE Cn1cc(C(=O)N(Cc2ccccc2)CC2(O)CN(C(=O)OC(C)(C)C)C2)nc1B1OC(C)(C)C(C)(C)O1 2255649017 PRWKZQLDRXBSAB-UHFFFAOYSA-N 526.443 2.344 30 10 KEEE CC(C)(C)OC(=O)NC[C@@H]1COCCN1S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282844675 HGZXHTYOXCNKRV-MRXNPFEDSA-N 502.464 2.103 30 10 KEEE Cc1sc(C)c(S(=O)(=O)NCCOCCNC(=O)OC(C)(C)C)c1B1OC(C)(C)C(C)(C)O1 2282866014 BYQMLXZOHLLJHZ-UHFFFAOYSA-N 504.480 2.484 30 10 KEEE COC(=O)c1cc(NC(=S)/N=C(/NCCCN2CCOCC2)Nc2nc(C)cc(C)n2)cc(C(=O)OC)c1 104080345 JNRFXDGFUMSJJK-UHFFFAOYSA-N 543.650 2.143 30 10 KEEE COC(=O)[C@@H]1O[C@@H](Oc2ccc([C@H](C#N)C3(O)CCCCC3)cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 575416011 NYWMHDNYLGDOGH-AKOZKAJPSA-N 547.557 2.061 30 10 KEEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCO4)[C@H]2c2ccc(O)c(O)c2)cc1 1862627246 LBAFQFJKSJIAPE-JOCHJYFZSA-N 524.507 2.252 30 10 KEEE COc1ccc(N2C(=O)c3ccc(C(=O)N[C@@H](CO)C(=O)Nc4cccc(C#N)c4)cc3C2=O)cc1OC 1866578502 FWTCONSTLBQETP-NRFANRHFSA-N 514.494 2.105 30 10 KEEE CC(C)(C)OC(=O)N[C@H](CCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21)C(=O)ON1C(=O)CCC1=O 255971639 FIYZGAUPFFOJCA-RRHHDSEZSA-N 682.841 2.176 30 10 KEEE CC(=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)n[nH]1)c1ccccc1 1084585912 BEZPLTHPMMFQQC-UHFFFAOYSA-N 528.664 2.308 30 10 KEEE CCN1CCN(CC#CCOC2CCN(C(=O)Cc3csc(NC(=O)C4CCCC4)n3)CC2)CC1 1890424572 HLSAOIOZKQFHNY-UHFFFAOYSA-N 501.697 2.463 30 10 KEEE CCN[C@@](C#N)(Cn1cnc(I)c1I)C1CCOCC1 2208110851 UXJBOPFPIAVZIT-ZDUSSCGKSA-N 500.122 2.391 30 10 KEEE CC1(C)OB(c2ccc(S(=O)(=O)N[C@@H]3CCOC[C@@H]3NC(=O)OCc3ccccc3)s2)OC1(C)C 2267713987 GYOSRPTYTXYUKU-MSOLQXFVSA-N 522.454 2.410 30 10 KEEE CCO[C@@H]1C[C@@H](NC(=O)OC(C)(C)C)[C@@H]1NS(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282880518 KBKUOJWVYYZEMF-INMHGKMJSA-N 502.464 2.396 30 10 KEEE C[C@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@H](OC(=O)C[N+](C)(C)C)CC[C@]34C=O)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 253530489 KFPMAYKBBLAZFX-AJVOKHNNSA-N 504.644 2.155 30 10 KEEE biogenic CO[C@@H]1[C@@H](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](N(C)C)[C@H]1O 616582512 SUBWVHAACKTENX-WAUAPOTESA-N 698.895 2.054 30 10 KEEE COc1cc(C=NNc2nc(SCC(=O)NCc3cccc(OC)c3OC)n[nH]2)c([N+](=O)[O-])cc1O 1084396524 MDFNQKXDLVXZGZ-UHFFFAOYSA-N 517.524 2.299 30 10 KEEE 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/OCOCCOC)[C@@H](C)[C@H](O)[C@@]1(C)O 1857790891 RXZBMPWDPOLZGW-YXHPUXDZSA-N 837.058 2.210 30 10 KEEE CN(C)[C@@H](CNC(=O)Cc1nonc1OCC(=O)Nc1sc2c(c1C#N)CCC2)c1ccc(O)cc1 1872649551 DKBPPAWKLVCGPB-IBGZPJMESA-N 510.576 2.176 30 10 KEEE COc1ccccc1[C@@H]1[C@H](C(=O)N(C)C2CN(c3nccnc3C#N)C2)OCC(=O)N1C1CCCCC1 1891590856 YARIFYMSEPFPKR-JWQCQUIFSA-N 504.591 2.305 30 10 KEEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)Nc3ccc(N[C@@H]4CS(=O)(=O)C[C@H]4O)cc3)C(=O)[C@]12C 1615247861 KEJSKMPEMGMZDC-HSZAXWHSSA-N 568.604 2.251 30 10 KEEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3cccc([N+](=O)[O-])c3)[C@H]2c2ccc(O)c(O)c2)cc1 1862740889 JDATXVQZJAXFMT-OAQYLSRUSA-N 525.495 2.432 30 10 KEEE CC1(C)OB(c2sc(S(=O)(=O)N3C[C@H]4C[C@H]3CN4C(=O)C(F)(F)F)cc2Cl)OC1(C)C 2267359434 NBVFMPOYXVEDEK-ZJUUUORDSA-N 500.757 2.237 30 10 KEEE CC(C)(C)OC(=O)N[C@@H]1[C@@H]2CCO[C@H]2[C@H]1NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282329359 LMQRIFPJDITIJN-NKKGCODLSA-N 500.448 2.006 30 10 KEEE CN(CCOCCNS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1)C(=O)OC(C)(C)C 2282499599 DVOMDOINBNXMGU-UHFFFAOYSA-N 504.480 2.350 30 10 KEEE C=CCN1CC(=O)N2[C@H](Cc3ccc(O)cc3F)C(=O)N(Cc3cccc(N4CC(N5CCN(CC)CC5)C4)n3)C[C@H]2N1C(=O)NCc1ccccc1 2297719393 ZGNKNLOBYFTGRG-QZCRLSDHSA-N 725.870 2.489 30 10 KEEE CCc1cccc(C)c1NC(=S)NN=C1C(=O)N(C)c2ccc(S(=O)(=O)N3CCOCC3)cc21 254647452 ZQFLAHOSGQYOEE-UHFFFAOYSA-N 501.634 2.245 30 10 KEEE N#Cc1ccc(S(=O)(=O)CCn2cnc(I)c2I)cc1 312328760 IPTLYQVLHUXVQV-UHFFFAOYSA-N 513.098 2.438 30 10 KEEE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H](NC)[C@@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\O)[C@H](C)[C@@H](O)[C@]1(C)O 605693246 MPBKKWQXSHKTAP-SMJPKPLNSA-N 748.952 2.359 30 10 KEEE Cc1nn(C(C)C)c(C)c1C=NNc1nc(SCCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n[nH]1 1083879187 SNZGBEVVNLEHKX-UHFFFAOYSA-N 505.630 2.413 30 10 KEEE Cc1ccc([C@@H](C#N)NC(=O)[C@@H](CO)NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1 1867751302 VLMKNORHTPTWFP-FGZHOGPDSA-N 519.023 2.295 30 10 KEEE CCOc1ccc(OCc2nnc(SCC(N)=O)n2/N=C/c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 1874235570 PRCSGAGTCRRDFA-BHGWPJFGSA-N 514.520 2.395 30 10 KEEE COCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(OC)c(OC)c1 2297743516 KQFHHJCGTHMQEN-OAQYLSRUSA-N 504.561 2.022 30 10 KEEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H](S(=O)(=O)c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 208078494 GISMQDVMMCGUCU-MOPGFXCFSA-N 552.503 2.090 30 10 KEEE COCCn1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)[nH]2)cn1 253570148 NGABLHPDTYRAOP-ZVHZXABRSA-N 561.694 2.389 30 10 KEEE CC1(C)[C@@H](O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O)CC[C@]2(C)[C@@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 575167402 LPLVUJXQOOQHMX-YLPOXLIVSA-N 822.942 2.246 30 10 KEEE CC1=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H](C)[C@H](O)C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC1=O)C4=O 936069904 VCKBLTRSSYIXLX-RPIOQPARSA-N 639.698 2.405 30 10 KEEE in-vitro C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cn1CCCO 1870598601 MLZBXJPHZHKFBB-UHFFFAOYSA-N 521.618 2.220 30 10 KEEE Cn1nc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NCCN(OCc1ccccc1)C(=O)OC(C)(C)C 2247951008 GGPLNGBNNLIALR-UHFFFAOYSA-N 536.460 2.367 30 10 KEEE Cc1cc(S(=O)(=O)N[C@@H](C)C2(O)CN(C(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282304405 KFKJNDDNDZFOHD-AWEZNQCLSA-N 502.464 2.004 30 10 KEEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)[C@](C)(CO)C1 2282882197 IFFWVQLOWYINLE-NRFANRHFSA-N 502.464 2.040 30 10 KEEE CCn1c(N2CCN(CCO)CC2)c(C=C2SC(=S)N(CCC(C)C)C2=O)c(C)c(C#N)c1=O 2314425936 CIVLJFOYZDMCCD-UHFFFAOYSA-N 503.694 2.410 30 10 KEEE CO[C@@H]1[C@@H](O[C@H]2O[C@H](C)[C@H](O[C@@H]3C[C@](C)(O)[C@H](OC(=O)CC(C)C)[C@@H](C)O3)[C@@H](N(C)C)[C@H]2O)[C@H](CC=O)C[C@H](C)C(=O)/C=C/[C@@H]2O[C@@H]2C[C@@H](C)OC(=O)C[C@H]1OC(C)=O 575338465 FQVHOULQCKDUCY-LNMBPDPASA-N 841.989 2.433 30 10 KEEE CC1=CC(=O)OC[C@]23CCC(C(=O)O)=C[C@H]2O[C@@H]2C[C@H](OC(=O)C=CC=C[C@H]([C@H](C)O)OCC1)[C@@]3(C)[C@]21CO1 1857573871 AUDNYEHCZOOEAQ-WDGFZCMOSA-N 544.597 2.407 30 10 KEEE C=CCN1C(=O)COc2ccc(C(=O)[C@H](C)N3CCN(S(=O)(=O)c4ccc(OC)c(OC)c4)CC3)cc21 1858635279 LMRGSWICYLDYPT-SFHVURJKSA-N 529.615 2.193 30 10 KEEE COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCNC=O)cc(OC)c1OC 1862614410 CHVDZTOTILYRTF-QFIPXVFZSA-N 512.515 2.198 30 10 KEEE C=CCN(CC=C)C(=O)[C@H](CCCC)NC(=O)c1ccc(N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1 1868811291 IOYLEOZNPPCVSU-RPBOFIJWSA-N 516.708 2.485 30 10 KEEE C=C(C)Cn1nc(C)c(-c2cc(C(=O)NCc3nc(N4CCCC4)nc(N4CCOCC4)n3)n[nH]2)c1C 1890989961 PYQRBPJMAVDTAX-UHFFFAOYSA-N 506.615 2.018 30 10 KEEE Cn1cc(B2OC(C)(C)C(C)(C)O2)c(S(=O)(=O)NC(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)n1 2282499261 OCMSDOPLWIDDNO-UHFFFAOYSA-N 587.549 2.196 30 10 KEEE CC(C)(C)OC(=O)NC[C@H]1COC[C@@H]1NS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282508471 WUIMNHZJRXKJDE-HOTGVXAUSA-N 502.464 2.006 30 10 KEEE 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(=NOCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O 2296606211 RXZBMPWDPOLZGW-UGDHCBEQSA-N 837.058 2.210 30 10 KEEE 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 204869467 WATTYQBLRYSIEK-MJGOQNOKSA-N 552.503 2.234 30 10 KEEE Cc1nn(-c2ccccc2)c(N(C)C)c1C=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)n[nH]1 1084630941 LKSLMFJXRGKLIZ-UHFFFAOYSA-N 637.796 2.478 30 10 KEEE Cc1ccc(CNC(=O)CSc2nnc(NN=Cc3c(C)nn(-c4ccccc4)c3N3CCOCC3)n2N)cc1 1084649061 RXFWYIATCFSCCK-UHFFFAOYSA-N 560.688 2.486 30 10 KEEE Cc1ccc([C@@H](C#N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc3c(c2)C(=O)N(CC(=O)O)C3=O)cc1 1867654603 YHJCMKJHTKABCV-DNQXCXABSA-N 524.533 2.398 30 10 KEEE CCCCCCCCn1cc(OCC(=O)NCCOC)c(=O)cc1CN1CCN(c2ncccn2)CC1 1870519859 JXOKFHBOCHGNNR-UHFFFAOYSA-N 514.671 2.462 30 10 KEEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)[C@H]2COC[C@@H]21 2282870757 XHTFMXBBUDWWOM-HOTGVXAUSA-N 500.448 2.056 30 10 KEEE COc1cc(Br)cc(C=Nn2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(C(C)(C)C)C2)c1O 2327829889 XHEGLFXUZMBMOP-GFCCVEGCSA-N 525.429 2.329 30 10 KEEE Nn1c(N/N=C/c2cc([N+](=O)[O-])ccc2O)nnc1SCC(=O)Nc1ccc(I)cc1 103930926 VAKANWRJUFCSRJ-DNTJNYDQSA-N 554.330 2.387 30 10 KEEE CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3scnc3C)CS[C@@H]12)c1csc(N)n1 255962011 AFZFFLVORLEPPO-GBLCPYRJSA-N 620.735 2.298 30 10 KEEE N#Cc1ccccc1NC(=O)NS(=O)(=O)c1ccc(CNC(=O)CCN2C(=O)c3ccccc3C2=O)cc1 1858670294 PIYKMUVOOFXMHS-UHFFFAOYSA-N 531.550 2.371 30 10 KEEE C=CCOc1ccccc1[C@H]1C(C(=O)NCc2ccc(Cl)cc2)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865714944 VFNYNQKPLQFMTR-IBGZPJMESA-N 508.962 2.313 30 10 KEEE CCN1CCN(CC#CCOC2CCN(C(=O)[C@H]3SCC(=O)N(C4CC4)[C@H]3c3ccc(OC)cc3)CC2)CC1 1890648488 AFEUTRJCNQMOSS-VMPREFPWSA-N 554.757 2.491 30 10 KEEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC[C@H]1COCCN1C(=O)OC(C)(C)C 2282324853 VPPDCBGRTYDYDJ-HNNXBMFYSA-N 502.464 2.270 30 10 KEEE CC(C)(C)OC(=O)N1CCOC[C@H](CNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282883370 ZQEVLPKIVLJIKL-OAHLLOKOSA-N 502.464 2.209 30 10 KEEE O=C(CCSc1n[nH]c(NN=Cc2cc([N+](=O)[O-])ccc2O)n1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 1084484570 SRCMHBRSAHPIPC-UHFFFAOYSA-N 576.617 2.006 30 10 KEEE CC(=O)Oc1ccc(C[C@H](NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)C(=O)N(CCN)C(C)=O)cc1 1868796365 UHLUMVCPAAFMHS-ZEQRLZLVSA-N 539.658 2.011 30 10 KEEE C=CCn1cc(OCC(=O)OCCOC)c(=O)cc1CNc1ccc(C(=O)NCCN(CC)CC)cc1 1870903974 BNDRGTWLCKBACZ-UHFFFAOYSA-N 514.623 2.286 30 10 KEEE CC1(C)OB(c2sc(S(=O)(=O)NC[C@H]3CNCCN3Cc3ccccc3)cc2Cl)OC1(C)C 2282319013 NQEOLZPQOSKXMO-QGZVFWFLSA-N 511.906 2.453 30 10 KEEE CC(C)(C)OC(=O)N1CCC[C@@](O)(CNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282494434 YKVPWZOTIGRRTM-OAQYLSRUSA-N 502.464 2.088 30 10 KEEE