smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CCOc1ccccc1C1=NO[C@@H](c2ccccc2OC)[C@H]1C(=O)N[C@@H]1CCCCNC1=O 4204613 ATNQKEKCNPTFNB-JZWVFAODSA-N 451.523 2.971 0 1 JFAF CNC(=O)Oc1ccc2c(c1)C[C@@H](c1ccc(OC)cc1)[C@@H](OC(C)=O)C(=O)N2CCN(C)C 13450867 WNFIAHVGLPYZKH-JTHBVZDNSA-N 469.538 2.580 0 1 JFAF Cc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@](CNC(=S)N5CCN(c6ccccc6)CC5)(O4)[C@@H]3C2=O)cc1 13573637 ZJKFYWVWCGMLAO-GRSOWLQASA-N 488.613 2.505 0 1 JFAF CCCn1c(=O)c2[nH]c(-c3cc(C)n(CC(=O)Nc4ccc(C)cc4)n3)nc2n(CCC)c1=O 29061224 HYSGDBKSYQEKTM-UHFFFAOYSA-N 463.542 2.825 0 1 JFAF N[C@@H](CC(=O)NC1(c2nc3ccccc3s2)CCS(=O)(=O)CC1)Cc1ccccc1F 40894758 UZSAMMRVHOZRFG-MRXNPFEDSA-N 461.584 2.916 0 1 JFAF C[C@@H](NC(=O)C1(O)CCOCC1)c1ncc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F 40939282 LWKVMTCIFZPFNU-LLVKDONJSA-N 478.887 2.589 0 1 JFAF COc1ccc(-c2cc(C(=O)N(C)C3CCCCC3)no2)cc1S(=O)(=O)N1CCOCC1 71928020 BPJCIDKXNDSFRD-UHFFFAOYSA-N 463.556 2.776 0 1 JFAF COc1cccc(NC(=O)N2CC(=O)N3[C@H](CO)[C@@H](c4ccc(Br)cc4)[C@H]3C2)c1 95866700 LVSZIZSXMFDXKS-GGPKGHCWSA-N 460.328 2.661 0 1 JFAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2cc(F)ccc2F)O1)NCc1ccc(F)cc1 95884886 GEZFYMMMWZCYFS-JSRBNTPPSA-N 478.511 2.920 0 1 JFAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NC3CCC3)O[C@H]1CO2 95889198 NUNTXCOFTURKMO-DSKINZAPSA-N 458.559 2.658 0 1 JFAF NC(=O)[C@]12C[C@@H]3C[C@H](C[C@H](C1)[C@@H]3NC(=O)C1(N3CCN(c4ccc(C(F)(F)F)cn4)CC3)CC1)C2 100066654 TZQSUCROPTURHG-BKVBXFJPSA-N 491.558 2.551 0 1 JFAF O=C1CN(S(=O)(=O)c2cc3ccc(Cl)nc3s2)CCN1Cc1cc2c[nH]ccc-2n1 100935043 NEMDQSFWUIKZJP-UHFFFAOYSA-N 461.956 2.811 0 1 JFAF CC(C)Nc1nc(-c2ccc(S(=O)(=O)CCN3CCCC3)cc2)cc2ncn(C)c(=O)c12 115624336 KCNPOFNNUKSJPU-UHFFFAOYSA-N 455.584 2.685 0 1 JFAF C[C@H]1CN(c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)ccc2F)C[C@@H](N)[C@@H]1O 140542896 PYVZMEJFWXPRBE-ONJZCGHCSA-N 457.456 2.958 0 1 JFAF CN(CCOc1ccc2c(c1)[C@H](Cc1ccccc1)[C@@H](N)CC2)S(=O)(=O)c1cnn(C)c1 143204147 IEPVEXPVIVIPPW-ZEQRLZLVSA-N 454.596 2.719 0 1 JFAF Cc1ccc(-n2nc(N3CCN(CC(C)C)CC3)cc2NC(=O)c2cnn3cccnc23)nc1 145874593 DFLIBWSGUZJMOF-UHFFFAOYSA-N 459.558 2.649 0 1 JFAF Cc1nc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)C(C)C)[C@H]3c3ccccc3CCC(N)=O)cc2)no1 169696754 ASNYAZKDZNXGBL-FGZHOGPDSA-N 474.517 2.961 0 1 JFAF CNc1nc(Nc2cc(OC)c(CC(=O)N3CCOCC3)cc2OC)ncc1C(F)(F)F 169705136 LWKQXGBCHLPJBB-UHFFFAOYSA-N 455.437 2.699 0 1 JFAF NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)c1cc([C@@H](O)c2cccnc2)c[nH]1 209408128 KGBVYPHCNLALBH-VXKWHMMOSA-N 467.957 2.525 0 1 JFAF CC1(C)O[C@]2(C[C@@H]1[C@]1(C)C=CC(=O)O1)C[C@]1(O)[C@H](CC[C@]34C[C@@]31[C@H](O)O[C@H]4c1ccoc1)O2 238766176 RTHMXERROKRXAX-HVXPBKGMSA-N 458.507 2.743 0 1 JFAF Cc1cccc2c(=O)n(C[C@H]3CC[C@H](C(=O)N4CCN(C(=O)C(C)C)CC4)CC3)c(O)nc12 299857201 DWOCHZSKROPORA-WGSAOQKQSA-N 454.571 2.544 0 1 JFAF CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccnc(Cl)c2[nH]1 586934463 CBGWLTQPEWWPKF-ZDUSSCGKSA-N 463.368 2.719 0 1 JFAF CN(C)S(=O)(=O)c1cccc2nc(CCN3C(=O)COc4cc(Br)ccc43)[nH]c12 587002921 QCSVKZLHIHIUJA-UHFFFAOYSA-N 479.356 2.544 0 1 JFAF CCOC(=O)C(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587434927 CONLWYFDINDABW-JRLRZGBRSA-N 459.495 2.571 0 1 JFAF Cn1ccnc1N1C[C@H]2[C@@H](C1)[C@@H]2c1cc(-c2cnc(N)c(OC(F)F)c2)nc(N2CC3CC2C3)n1 653667548 GVGYBIXAAHYIHK-GEGCLIBWSA-N 480.523 2.904 0 1 JFAF CCOC(=O)c1ccccc1NC(=O)CSc1nnc(Cc2nn(C)c(=O)c3ccccc23)n1C 1772619815 FKWJXXAHGUDRLN-UHFFFAOYSA-N 492.561 2.560 0 1 JFAF CCC(=O)NCc1ccc(OC)c(N=c2[nH]c(=Nc3ccccc3C(=O)NC)c3cc[nH]c3[nH]2)c1 1857607319 VDYFFNDWCJXGQY-UHFFFAOYSA-N 473.537 2.683 0 1 JFAF CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](n2cc(CNc3ccc(NC(C)=O)cc3)nn2)[C@H]1NC(C)=O 1857608344 YENYBJWXCVYJHR-RBZQAINGSA-N 498.584 2.883 0 1 JFAF C[C@@H]1OCC2(CCN(c3nc(N)c(Sc4ccnc(C5CC5)c4Cl)c(=O)n3C)CC2)[C@@H]1N 1857613854 GWQMHMZBTPKAJX-KPZWWZAWSA-N 477.034 2.772 0 1 JFAF COc1ccccc1N1CCN(C[C@@H]2CN3CC[C@H]2C[C@H]3CNC(=S)NCc2ccco2)CC1 2356298103 UFVHMSHQYBSZSQ-BDTNDASRSA-N 483.682 2.785 0 1 JFAF OC[C@@H]1[C@H](O)C[C@H](NCc2ccc3c(c2)OCO3)[C@@H]1Cc1ccnc(-c2ccccc2F)n1 2356624408 CFVFWRXGIOXFJD-XMGTWHOFSA-N 451.498 2.702 0 1 JFAF O[C@@H]1CC[C@@H](Cc2cc(CN3CCN(c4ccccc4)CC3)on2)O[C@H]1CNCc1cccnc1 2356747462 WSWOCXZJXOJUMD-OIKPOIBNSA-N 477.609 2.633 0 1 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)Cc1ccccc1C(F)(F)F 61945542 QZCZRKJJOTUXQW-HMFYCAOWSA-N 497.562 2.953 0 3 JFAF COC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3C(=O)N2C)O1 95893191 QOIMCQVGUSYUFV-LDQXTDLNSA-N 492.525 2.570 0 3 JFAF COc1cc([C@H]2Oc3c(OC)cc4ccc(=O)oc4c3O[C@@H]2COC(C)=O)cc(OC)c1O 13400320 SWUVXRNRQZCWMH-YLJYHZDGSA-N 458.419 2.969 0 1 JFAF biogenic C[C@H]1C[C@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@H](O)[C@H](O)C[C@]6(C)[C@H]5[C@@H](O)C[C@@]45C(=O)O[C@]2(C)[C@@H]35)OC1(C)C 44351554 XRLDSQWGEQUZHL-JPTLKCMGSA-N 490.637 2.783 0 1 JFAF N[C@@H](CC(=O)N1CCN2C(=O)N(Cc3ccc(F)cc3)C[C@H]2C1)Cc1cc(F)c(F)cc1F 64437157 WIEFFCYJAQJBRP-QZTJIDSGSA-N 464.463 2.652 0 1 JFAF CC[C@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1cccs1)CC3 82196401 GUPFDKWGTQBIEJ-MRXNPFEDSA-N 497.621 2.793 0 1 JFAF CNC(=O)c1nn(Cc2cc3cccc(C)c3c(=O)n2-c2ccccc2C)c2ncnc(N)c12 88345666 DXBMPBXOQHIDGT-UHFFFAOYSA-N 453.506 2.737 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@H](C)N(C(=O)C2CC2)C[C@@H]1C 95689451 ZNOAHICTVVWKDV-PBPSECFOSA-N 498.580 2.978 0 1 JFAF C/C=C/c1ccc2c(c1)O[C@@H](CN(C)CC1CCOCC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O 95733538 PJAYKLYFYLNPHZ-PIHFRFDSSA-N 466.644 2.847 0 1 JFAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)NCC31CCN(S(=O)(=O)c2cccc(C)c2)CC1 95796224 BIBACOGHJXNCPI-OAQYLSRUSA-N 469.607 2.854 0 1 JFAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C)CC31CCN(S(=O)(=O)c2cccs2)CC1 95865107 CDSMJZFTCUYTPN-LJQANCHMSA-N 475.636 2.950 0 1 JFAF COc1ccccc1CNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(C)=O)cc3C(=O)N2C)O1 95891712 CDMIQKDMUFILMN-ZILOHOTNSA-N 481.549 2.741 0 1 JFAF CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)OCc1oc(-c2nc(-c3ccccc3)cs2)c(O)c1O 102919610 LDNMCURZUUOGDD-NHYWBVRUSA-N 481.552 2.732 0 1 JFAF O=C1N(c2ccccc2)c2nc(CCN3CCOCC3)[nH]c(=O)c2[C@H]2[C@H](N3CCCC3)CCCCN12 103201443 AYTFNXFCJGMKAS-ZJSXRUAMSA-N 492.624 2.908 0 1 JFAF COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCC(CO)CC4)nc3n2)cc1CO 139078874 OFNZOPZXQNWEMU-KRWDZBQOSA-N 479.581 2.627 0 1 JFAF CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N[C@]4(C)CCC[C@H]4CO)n3)cc2)CC1 143160860 JHVWCECGUMGAAT-AFMDSPMNSA-N 462.598 2.710 0 1 JFAF COc1ccc(C(=O)C2CCN([C@@H]3CCN(Cc4nc5c(=O)ccccc5[nH]4)C3=O)CC2)cc1 205851683 NVYDBKBQXGPVQD-OAQYLSRUSA-N 460.534 2.628 0 1 JFAF Cc1ccc(-c2nnc(SCc3nc4ccc(C(=O)N5CCN(CCO)CC5)cc4[nH]3)n2C)cc1 586965562 LTDNARBHWBPSKF-UHFFFAOYSA-N 491.621 2.709 0 1 JFAF CC(=O)N[C@@H](Cc1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1)c1ccc(Br)cc1 586984281 DTAZWYRQKWZUPO-KRWDZBQOSA-N 465.373 2.996 0 1 JFAF CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 587233273 LAEVEXWMARGSDH-JKSUJKDBSA-N 450.561 2.745 0 1 JFAF CC(C)OC(=O)OCOP(=O)(C[C@@H](CCC(=O)O)C(=O)O)OCOC(=O)OC(C)C 653723890 HLAUKJDSDYCUEC-GFCCVEGCSA-N 458.353 2.817 0 1 JFAF CO[C@@H](CN1CCC2(CC1)CCN(C1=C(C)C(=O)O[C@H]1C)C2=O)c1ccc2c(c1C)COC2=O 1772578862 VVDFQWOZJBEUQN-UWJYYQICSA-N 468.550 2.887 0 1 JFAF C[C@@]1(CO)[C@H]2Cc3sc(-c4cccnc4)nc3[C@H](CC(=O)N3CCOCC3)[C@@]2(C)CC[C@H]1O 2356675772 DKNYCUMQWARARD-DNLAHJFMSA-N 471.623 2.870 0 1 JFAF Cc1c(Cl)c(O)cc(O)c1C(=O)OCC1=C[C@@H]2CC(C)(C)[C@H](O)[C@@H]2[C@]2(C)C[C@@H](O)[C@]12O 2356876026 ZHDYKDCHZLIRCP-PHLIYRLVSA-N 452.931 2.682 0 1 JFAF O=C(NC[C@H]1COc2ccccc2O1)[C@@H]1CCCN(S(=O)(=O)c2cccc3cccnc23)C1 6578150 XSVSSUPFXSCSCM-MOPGFXCFSA-N 467.547 2.592 0 3 JFAF CC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 765380 PJTCWBZWVGDJFN-JOCHJYFZSA-N 471.598 2.747 0 1 JFAF CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4cnnc(Cl)c4Cl)CC3)c(F)c2)C(=O)O1 11525362 MSVMVAHRWPAVST-AWEZNQCLSA-N 483.331 2.710 0 1 JFAF O=C(O)CCNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCc1ccccc1)CP(=O)(O)O 13558490 WFOYCJYFLJCILB-RTWAWAEBSA-N 496.541 2.849 0 1 JFAF CCOC(=O)C(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 13833738 NQTCNKWSPHAXMS-ROUUACIJSA-N 452.573 2.698 0 1 JFAF CN1CC[C@@H](OCc2ccccc2)C[C@H]1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C 14979235 OAVXOMFCJNTTRT-RTWAWAEBSA-N 480.540 2.907 0 1 JFAF O=c1[nH]c2nc(-c3cnn(Cc4noc(-c5ccc(C(F)(F)F)cc5)n4)c3)[nH]c2c(=O)n1CC1CC1 29037347 KRBXOPQSJDTUNC-UHFFFAOYSA-N 498.425 2.804 0 1 JFAF Cc1cc(-n2ncc(=O)[nH]c2=O)cc(Cl)c1Oc1ccc(S(=O)(=O)NC2CC2)cc1Cl 29559078 XKCOTZVKFXXHHR-UHFFFAOYSA-N 483.333 2.769 0 1 JFAF O=C(c1ccccc1Cl)N1CCN(C[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1 40762874 FWCITOXYERXDOI-JOCHJYFZSA-N 461.900 2.556 0 1 JFAF CC(C)NC(=O)N(C)C[C@H]1Oc2cc(-c3cccnc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C 95708536 ZYRLYIRXWRLBRT-NJNPRVFISA-N 490.626 2.567 0 1 JFAF C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)NC(C)C)[C@H](C)CN([C@H](C)CO)S2(=O)=O 95717005 BIZYJLXTKQWSPK-JFDOBCTDSA-N 453.605 2.538 0 1 JFAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C 95864658 IKPCJGCLXOHBRH-RHGYRFJNSA-N 481.597 2.945 0 1 JFAF O=C(C[C@H]1CC[C@@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1)NCc1ccc(Cl)c(Cl)c1 95906146 QGJJAVUYJKYDOR-YSGRDPCXSA-N 487.405 2.887 0 1 JFAF CC(C)(C(=O)NC1C[C@H]2CC(C(N)=O)C[C@H](C1)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 100065693 IEKKYUOJPWUXAI-HNXFYBAISA-N 481.563 2.797 0 1 JFAF O=C(NC[C@H]1CN(c2ccc(S(=O)(=O)N3CCCC3)cc2)C(=O)O1)c1ccc(Cl)s1 113062838 OAJGJVSOQZSABH-AWEZNQCLSA-N 469.972 2.941 0 1 JFAF CN(C)C[C@H](Cc1ccccc1)c1ccc(F)c(OCCNS(=O)(=O)c2cn(C)cn2)c1 114736247 AKTCMKHHANHAPV-FQEVSTJZSA-N 460.575 2.804 0 1 JFAF O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cn1)c1cnc2nccn2c1 206009884 JFZZEEPJUMCZFG-UHFFFAOYSA-N 461.425 2.906 0 1 JFAF O=C1[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2S(=O)(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1 261099328 FYSRACFPQILPOX-ZCLUNYJNSA-N 452.020 2.829 0 1 JFAF Cc1ccc(C(CO)(CO)NC(=O)c2c(C)nc3c(OCc4c(F)cccc4F)cccn23)nc1 1772649110 SMEOPMBTYNBBBF-UHFFFAOYSA-N 482.487 2.813 0 1 JFAF CC[C@@H](C)CCC(=O)O[C@@H]1[C@@H](OC(=O)CCC(C)C)[C@H](O)[C@@H](OC(=O)CC(C)C)O[C@@H]1CO 2356836008 KWBWRZRXYOWOGQ-WMYFJUEFSA-N 474.591 2.740 0 1 JFAF CCCCN[C]1NC2=C(C[C@]3(C)CC[C@H]([C@H](C)C(=O)NCCN4CCOCC4)[C@H](O)[C@H]3[C@H]2C)S1 2356868819 RICUYDZBKSCHFT-FCNJMLDPSA-N 493.738 2.889 0 1 JFAF CCc1nc2ccc(C(=O)NCCCN3CCCC3=O)cn2c1N(C)C(=O)COc1ccccc1 61902648 BKBAXKHKMLYWEA-UHFFFAOYSA-N 477.565 2.681 0 3 JFAF COc1cc(Cl)c(C(=O)N2C[C@@H](OCc3ccccc3)C[C@H]2C(=O)N[C@@H](C)CO)cc1OC 4417436 VAEWSLUXWSUAPI-KNBMTAEXSA-N 476.957 2.654 0 1 JFAF COc1ccc(CCNC(=O)[C@@H](C)n2c(=O)cc(C(F)(F)F)c3c(C)nn(C)c32)cc1OC 8605369 LWGSZSJYXDSRTN-CYBMUJFWSA-N 466.460 2.999 0 1 JFAF CC1=C2C[C@](C)(CO)C[C@]2(O)C(=O)[C@@]2(CCc3c(CCO)c(C)c4c(c3O2)C[C@@](C)(CO)C4)C12CC2 13378942 NMEHSFIENJDJIR-HYHZCSIDSA-N 496.644 2.894 0 1 JFAF biogenic O=c1[nH]cc(C(F)(F)F)c(=O)n1CCCN1CCN(c2ccccc2OCC(F)(F)F)CC1 13490005 CZJQYRRCGRRBAS-UHFFFAOYSA-N 480.409 2.709 0 1 JFAF Cn1c2ccnc(N3CCOCC3)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21 13559676 QBYAEFPHWWOQHK-UHFFFAOYSA-N 493.562 2.996 0 1 JFAF CC[C@H](C)[C@@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 16026381 WOTLZHIBNVZFQZ-RWAHWCJQSA-N 491.548 2.863 0 1 JFAF biogenic CC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccncc1 27332103 OVROCRRDOHIOQB-NHCUHLMSSA-N 468.554 2.503 0 1 JFAF CC(=O)O[C@@H]1C[C@]2(O)[C@H](CC[C@]3(C)[C@@H](c4ccc(=O)oc4)CC[C@]23O)[C@@]2(C)CC[C@H](O)C=C12 39205937 SOJXCEWHLPYBAF-KDVWZPTCSA-N 458.551 2.819 0 1 JFAF in-vitro CCN1CCOC[C@H]1CNC(=O)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1 72181008 YEGOYQRGLZXUDF-LJQANCHMSA-N 450.543 2.895 0 1 JFAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)CP(=O)(OCC)OCC)C1 82198708 QOKBHALJNWAFRW-ZSYWTGECSA-N 464.540 2.562 0 1 JFAF COc1ccccc1-c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1cncnc1)O2 95703634 XNGUUOPHAZSBCU-OSWQYVSFSA-N 491.592 2.899 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2ccc(NC(=O)NC3CCCCC3)cc2CC1=O 95850253 GRXMASAGBVTMQU-STSQHVNTSA-N 460.619 2.851 0 1 JFAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccc(F)cc2)O1)NC1Cc2ccccc2C1 95885670 GYEWYSJKVPWBAD-LIONHTAISA-N 497.567 2.641 0 1 JFAF Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)[C@@H]2CC[C@@H](CC(=O)O)O[C@H]2CO3)cc1 95888666 CYCKPJCRWPEVAR-SCWSEQNSSA-N 474.535 2.651 0 1 JFAF COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N[C@H](C)c3ccccc3)O[C@H](CO)[C@@H]1O2 95902071 ALLGXHRZPBERLG-ITTMOLIUSA-N 454.523 2.533 0 1 JFAF CC1(C)C(=O)[C@@]2(O)CC3=CCC[C@]4(C)C3=C(C(=O)O[C@H]4c3ccoc3)[C@@]2(O)[C@]2(C)OC(=O)C[C@H]12 100779094 WUQGZJQZKDLECQ-HVTIRKCPSA-N 468.502 2.697 0 1 JFAF endogenous,in-man Cc1ccc(NC(=O)c2cccc(S(C)(=O)=O)c2)cc1-c1cc(N2CCOCC2)c(=O)n(C)c1 220739518 HJEAPQLJRHRRQR-UHFFFAOYSA-N 481.574 2.853 0 1 JFAF COC[C@H](C)Oc1ccc2[nH]nc(-c3cc(N4CCC5(CCN(C)C5=O)CC4)ncn3)c2c1 221105316 CZEFCAVNUZBTDX-INIZCTEOSA-N 450.543 2.882 0 1 JFAF COc1ccccc1N1CCN(CCCCN2C(=O)[C@@H]3[C@H]4C(=O)C[C@@](C)(C[C@H]4C)[C@@H]3C2=O)CC1 261109967 HXUOJJQVISPVAD-FZUBRZIJSA-N 467.610 2.834 0 1 JFAF COc1cc(OC)c2[nH]c(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)nc2c1 586957465 BBESIOJEFGJPIZ-UHFFFAOYSA-N 470.507 2.522 0 1 JFAF N[C@H](Cc1c[nH]c2cc(Cl)ccc12)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 587078993 FDZBMFBHCVBSJV-LJQANCHMSA-N 466.973 2.690 0 1 JFAF Cc1ncncc1NC(=O)c1cccc(N2CCC(NCCN3CCN(C(C)C)CC3)CC2)c1 618011656 KBMFWZMWSFDPCN-UHFFFAOYSA-N 465.646 2.622 0 1 JFAF CCCNCc1cccc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c3)no2)c1 653847552 VMJUEDHEFRCEJV-QFIPXVFZSA-N 482.581 2.622 0 1 JFAF O=C(O)C[C@H]1CCN(C(=O)Cc2ccccc2)C[C@@H]1CCN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 2356315542 JHWGZDACLDXELJ-LWSSLDFYSA-N 477.605 2.840 0 1 JFAF C[C@H]([C@@H](O)CCC(C)(C)O)[C@@H]1CC[C@@]2(O)[C@@H]3CC(=O)[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C 2356580193 MSFNGOWODGGQNW-PIUMKOQKSA-N 466.659 2.819 0 1 JFAF C[C@@H]1CN(c2ccc3[nH]c(=O)c(CCCNC(=O)OCc4ccccc4)nc3n2)C[C@@H](C)O1 4048741 XWHUXUWPFSVPSS-IAGOWNOFSA-N 451.527 2.791 0 1 JFAF Nc1nc(N2CCN3C[C@@H](COc4ccc5ncccc5c4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12 13585823 WVTQJNHKPUQFER-HKUYNNGSSA-N 497.563 2.889 0 1 JFAF O=C1Nc2ccc(-c3ccco3)cc2C(=O)N2CC[C@@H](NS(=O)(=O)c3cccs3)C[C@@H]12 25204097 MWJQNOQZNWXKAQ-PBHICJAKSA-N 457.533 2.912 0 1 JFAF biogenic O=C(O)c1ccccc1C(=O)Nc1cc2c(cc1Cl)nc(O)n1nc(C(=O)O)c(C(=O)O)c21 29060685 IDUPADROBRBJNT-UHFFFAOYSA-N 470.781 2.588 0 1 JFAF COc1cc([C@@H]2c3cc4c(c(OC(C)=O)c3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC(C)=O 29325806 LDDLNAYISUBHBN-DLPLYFIVSA-N 484.457 2.760 0 1 JFAF Cc1nc2cc(S(=O)(=O)N3CCN(S(=O)(=O)c4c(F)cccc4F)CC3)ccc2s1 49072990 RPGCODREHFEDAI-UHFFFAOYSA-N 473.548 2.578 0 1 JFAF Cc1c2c(n3c1CCCN(C(=O)CO)[C@@H](C)[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O 72177139 GUYAKTTZJAARFK-IRXDYDNUSA-N 480.609 2.996 0 1 JFAF O=C1CCCN1CCn1c(=O)c(NCC2CCCCC2)c2n(c1=O)[C@H](c1ccccc1)CN2 82209237 ZOMPKCDIFDELGP-FQEVSTJZSA-N 451.571 2.640 0 1 JFAF COc1cccc(CO[C@H]2C[C@@H](C(=O)NCCO)N(C(=O)c3cccnc3Oc3ccccc3)C2)c1 82214138 QTZKWZGYJMTOOM-UPVQGACJSA-N 491.544 2.791 0 1 JFAF O=C1O[C@@H](CNS(=O)(=O)c2cccc(Cl)c2)CN1c1ccc(N2CCOCC2)c(F)c1 95590564 HPMWEDZIBGISGP-INIZCTEOSA-N 469.922 2.619 0 1 JFAF O=C(NCC[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)Nc1ccc(Cl)cc1 95676288 SOXWEHYVEMBZTM-RLLQIKCJSA-N 485.965 2.878 0 1 JFAF O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccccn1 95797995 DGHOIRZUDSMRNI-PYTYSOFPSA-N 480.565 2.847 0 1 JFAF O=C(NCC[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@@H](CO)O1)C1CC1 95907463 JDRWJDRTHJASNY-YMPZKCBVSA-N 474.579 2.582 0 1 JFAF Cc1nnc(CNC(=O)[C@H](c2nc3cc(C)c(-c4ccc(F)nc4)cc3s2)S(C)(=O)=O)o1 144016415 ASLAXURXJMELOP-GOSISDBHSA-N 475.527 2.899 0 1 JFAF O=C(N[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 169298966 ZZVNNBLFSQQZJU-RKUHIEFHSA-N 461.367 2.762 0 1 JFAF COC(=O)N[C@@H](C)CNc1nccc(-c2nc(C3CC3)[nH]c2-c2cccc(NS(C)(=O)=O)c2)n1 169694703 JYOIZUOEWIMHOE-ZDUSSCGKSA-N 485.570 2.939 0 1 JFAF CC1=C(N2CCC3(CCN(C(C)(C)[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C2=O)COC1=O 206848381 IJDQFDGTJJMNGX-OAQYLSRUSA-N 468.550 2.623 0 1 JFAF CO[C@H]1CO[C@H](c2c(NC(=O)c3nc(-c4c(F)ccc(F)c4F)sc3N)cnn2C)CC[C@H]1N 216887859 BESIACQRKWNYKW-XBFCOCLRSA-N 496.515 2.989 0 1 JFAF CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4[nH]c(=N)[nH]c(Cl)c-4n2)cn3C2CC2)CC1 587172542 HXPTZEWPUUBXOI-UHFFFAOYSA-N 482.951 2.968 0 1 JFAF CN(C)S(=O)(=O)c1ccc2nc([C@@H](N)Cc3ccc(I)cc3)[nH]c2c1 587184479 CXRLNVPJCWEIQO-AWEZNQCLSA-N 470.336 2.660 0 1 JFAF C[C@H](c1nc(-c2ccncc2)no1)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[C@@H](CN)C3)cc21 1857560892 VRWUBSSUSJURIS-KGLIPLIRSA-N 478.484 2.678 0 1 JFAF Cc1ccc(Nc2nc(N3CC[C@@H](NC(=O)c4ccc(C(=O)O)cn4)C3)nc3c2COC3)cc1 1857650365 GSMHJVPWJXMQRA-QGZVFWFLSA-N 460.494 2.661 0 1 JFAF CC1=CCC[C@@H]2[C@]1(C)[C@H](O)[C@H](O)[C@]1(C)O[C@]3(COC(=O)C3)C[C@@H](OC(=O)c3cccnc3)[C@@]21C 2356625205 DKZZSXIGMYMOLZ-YNENEOBYSA-N 471.550 2.576 0 1 JFAF C[C@@H](C=c1c(=O)n(C)c(=C[C@H](C)C(Cl)(Cl)Cl)c(=O)n1C)C(Cl)(Cl)Cl 2356695507 JNSPCDDEJLXLIO-YUMQZZPRSA-N 457.012 2.658 0 1 JFAF COC(=O)[C@]1(CC(C)C)N[C@H](c2ccc(-c3ccc4c(c3)OCO4)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 36386441 IOXSFUBFMGFUQD-PIXQIBFHSA-N 464.518 2.916 0 3 JFAF C[C@@]1(C(=O)NS(=O)(=O)c2ccc(Br)cc2)CCN1C(=O)CCc1ccccc1 61927740 JTMLYDLKSYXCRR-FQEVSTJZSA-N 465.369 2.878 0 3 JFAF CCNC(=O)C(=O)[C@H](CC)NC(=O)[C@H](CC(C)C)NC(=O)C(c1ccccc1)c1ccccc1 13759599 VRIJNWCRRYVMEO-VXKWHMMOSA-N 465.594 2.949 0 1 JFAF COc1cc2c(c(O)c1OC)-c1c(cc3c(c1OC)OCO3)[C@H](OC(C)=O)[C@](C)(O)[C@H](C)[C@H]2O 14614356 LJYDZWWDYOTVGF-GMQOINKVSA-N 476.478 2.852 0 1 JFAF biogenic C[C@@H](C(=O)N1CCCCC1)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O 14950127 RFBGMIUDFJBOHN-YWZLYKJASA-N 463.987 2.773 0 1 JFAF O=C(CNC(=O)OCc1ccccc1)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O 17253225 GECBEHDPQBJJMB-FQEVSTJZSA-N 471.510 2.579 0 1 JFAF COC1=C2C(=C[C@H](OC)[C@@H]1OC)CC[C@H](NC(=O)C(F)(F)F)c1cc(=O)c(OC)ccc12 27711407 HELYZYVXRIDSBU-FNHZYXHNSA-N 455.429 2.896 0 1 JFAF OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc5ccccc45)nc(Nc4ccccc4)nc32)[C@H](O)[C@@H]1O 49068612 PXTIVLXQVGMUJD-HUBRGWSESA-N 498.543 2.947 0 1 JFAF C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H]6CC[C@]5(OC(=O)C6)[C@@H]4CC[C@@H]3C2)[C@H](O)[C@H](O)[C@H]1O 49802516 DHDZNJGQCDOKOT-YMVLNGGOSA-N 478.626 2.928 0 1 JFAF CCNc1nc(N2CCC(CNC(=O)c3ccc4[nH]nnc4c3)CC2)nc2cc(OC)c(OC)cc12 82119393 MFXLCGCQPGTKID-UHFFFAOYSA-N 490.568 2.997 0 1 JFAF CC[C@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccco1)CC3 82196426 YWDWKRVDONFGDM-HNNXBMFYSA-N 477.521 2.938 0 1 JFAF CCCn1c(=O)[nH]c2nc(-c3cnn(CC#Cc4cccc(OC(F)(F)F)c4)c3)[nH]c2c1=O 88247898 JLOSFYNSVFEIAD-UHFFFAOYSA-N 458.400 2.637 0 1 JFAF Cc1nc(N)nc(-c2cc(C3CCOCC3)cnc2Nc2cnc(Cl)c(NS(C)(=O)=O)c2)n1 95559062 FLBPZSHGOYHCPK-UHFFFAOYSA-N 490.977 2.882 0 1 JFAF in-vitro CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)N[C@H]1C[C@H]1C[C@@H](CC)NC(=O)[C@H](C)NC(=O)OCc1ccccc1 95592433 JAEGKMPTAHEARM-HOQRUEGKSA-N 487.597 2.679 0 1 JFAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCc3ccncc3)[C@@H]2N1CCc1ccccc1 95665787 OCXJANWWDTUNCI-FBTWEDBQSA-N 498.627 2.842 0 1 JFAF COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)C1CCCC1)C[C@H](C)[C@H](OC)CN(C)C2=O 95690579 ODEBYALMHVNZLV-IUKKYPGJSA-N 489.613 2.794 0 1 JFAF CNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4cccc(F)c4)cc3C(=O)N2C)O1 95889385 PJVJQUAFUAYQDA-FBBABVLZSA-N 470.501 2.986 0 1 JFAF CC(=O)N[C@@H]1C(=O)[C@]2(CS(=O)(=O)N3CCC4(CCc5ccccc54)CC3)CC[C@@H]1C2(C)C 100043998 SRJWFUAQZSAHCQ-STWLZBDKSA-N 458.624 2.806 0 1 JFAF C[C@H](C(=O)NC1[C@@H]2CC3(O)C[C@@H]1CC(F)(C2)C3)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 100066043 UNJXSHLBIKAOCS-GNIQPRSTSA-N 470.511 2.759 0 1 JFAF C[C@H]1CN(c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)c(F)cc2N)C[C@@H](N)[C@@H]1O 103238467 QJWGSVNGDURFSA-CNUNAPQTSA-N 472.471 2.540 0 1 JFAF O=S(=O)(c1ccc(Nc2ncc3c4ccncc4n(C4CCCC4)c3n2)nc1)N1CCNCC1 117680972 XGQSZIVZWJHPHL-UHFFFAOYSA-N 478.582 2.827 0 1 JFAF C[C@@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C 118921629 RFDAIACWWDREDC-XQYFPIRGSA-N 465.631 2.565 0 1 JFAF CCOC(=O)[C@@H]1[C@H](c2ccccc2)N(N=O)[C@@H](c2ccccc2)[C@H](C(=O)OCC)S1(=O)=O 169301951 IZEYFRNRTHVDAW-LWYYNNOASA-N 460.508 2.744 0 1 JFAF COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(=O)N2C 473083535 BWKCRAURLKJCJQ-UHFFFAOYSA-N 493.612 2.778 0 1 JFAF Cc1noc([C@H](C)n2c(=O)c3c(nc4n(-c5ccccc5CC(F)(F)F)c(C)cn34)n(C)c2=O)n1 621443147 MAYVPWZVTNVEBF-LBPRGKRZSA-N 487.442 2.853 0 1 JFAF Cc1ccccc1N(CC(=O)NC1CCCC1)C(=O)C[S@](=O)CC(=O)Nc1ccc2c(c1)OCO2 4399757 WIMIVCJZTWXEFT-DHUJRADRSA-N 499.589 2.503 0 3 JFAF CC(=O)Nc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)cc1 8600266 MMBWFGWVCWOAIW-NRFANRHFSA-N 470.551 2.712 0 1 JFAF O=C(O)C[C@@H](NC(=O)CNC(=O)c1ccc(NC(=O)NCc2ccccc2)o1)C1CCCCC1 13441576 WVOZQEYNBBHACY-GOSISDBHSA-N 470.526 2.871 0 1 JFAF O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)c(F)c2)C(=O)O1)c1ccc(Cl)s1 13673225 XVBPEQFOAPLQGK-LBPRGKRZSA-N 453.879 2.659 0 1 JFAF O=C(Nc1cc(Br)ccc1N1CCN(CCO)CC1)c1cc2ccccc2oc1=O 14962069 OIXRHSBEQHAKPC-UHFFFAOYSA-N 472.339 2.922 0 1 JFAF C[C@@H](C1CCC(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1)[C@H](N)C(=O)N1CC[C@H](F)C1 14963956 PGBZOCWEVKURAI-CKEOXSJBSA-N 495.539 2.956 0 1 JFAF O=C(N[C@H](Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@H]1P(=O)(O)O)c1ccccc1 26007782 KVLXPTXVARQEJJ-DENIHFKCSA-N 458.451 2.503 0 1 JFAF O[C@@](CN1CCN(CCCOc2ccc(F)cc2)CC1)(Cn1cncn1)c1ccc(F)cc1F 45300616 CWPTVPYDKWPXEM-DEOSSOPVSA-N 475.515 2.670 0 1 JFAF COc1cc2nc(N3CCC(N4CCCC4)CC3)nc(N[C@H]3CCCCNC3=O)c2cc1OC 45498556 LZVUOUMRNBMWLB-IBGZPJMESA-N 468.602 2.792 0 1 JFAF CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CCSC 82235987 LYBFIJBRCAETKZ-NHCUHLMSSA-N 490.670 2.518 0 1 JFAF O=C(NCC1CCC1)c1nc(OCCOCCO)ccc1NC(=O)c1ccnc2ccccc12 95596350 IEHNWZUXAKHDHY-UHFFFAOYSA-N 464.522 2.800 0 1 JFAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCCC3)cc2OC[C@@H](C)N(S(C)(=O)=O)C[C@@H]1C 95693660 LHVPUDAVHZTECS-JKSBSHDWSA-N 495.642 2.581 0 1 JFAF O=C(c1ccc2c(c1)OCO2)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 95795780 CCPGDQDHGBQVAR-VVZHRXSXSA-N 456.498 2.894 0 1 JFAF COCC(=O)N1CCC2(CC1)CN(C(=O)NC1CCCC1)[C@@H](CO)c1c2c2ccc(OC)cc2n1C 95868865 WRVXHSKLMXANSU-QFIPXVFZSA-N 498.624 2.695 0 1 JFAF Cn1cnc(S(=O)(=O)N2CCCCN3[C@@H](CO)[C@@H](c4ccc(-c5ccccc5F)cc4)[C@@H]3C2)c1 95874765 OCCYCJPDBOZLNG-LSQMVHIFSA-N 484.597 2.840 0 1 JFAF O=C(C[C@H]1C/C=C/C[C@@H](Cc2ccc(F)cc2)C(=O)O[C@H](c2ccccc2)CNC1=O)NCCO 169693334 NZJHTYXCVOCKIO-OENSRGGMSA-N 482.552 2.850 0 1 JFAF NCCn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2C(N)=O)CC1 218705160 BDNUCRITDDPHCE-UHFFFAOYSA-N 492.481 2.522 0 1 JFAF O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(N2C[C@H](O)[C@H](O)C2)c(-c2cncnc2)c1 224407457 WKZIKPYEJBZHNQ-BGYRXZFFSA-N 460.412 2.836 0 1 JFAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cccc(S(=O)(=O)N3CCC(C(=O)O)CC3)c1)O2 587410645 UMDNTDWRADFNSK-HSZRJFAPSA-N 458.536 2.943 0 1 JFAF COc1ccc(CNc2nc(N3C[C@@H]4C[C@@H]4[C@H]3CO)ncc2C(=O)NCc2ccccn2)cc1Cl 1772586971 YHMXVWGUBAXSRE-DJPFJPOOSA-N 494.983 2.893 0 1 JFAF CC[C@]1(O)CC[C@@H]2[C@H]3C=C[C@@]4(CCC[C@@H]1N24)[C@H]1C(=C3)OC(=C2OC(=O)C(CO)=C2OC)[C@@H]1C 2356297816 YOTQSKNCJAQPKU-MADRPEDGSA-N 455.551 2.910 0 1 JFAF CC(=O)OCC[C@]1(C)CC[C@]2(O1)[C@H](C)C(=O)[C@H](OC(C)=O)[C@@H]1[C@](C)(COC(C)=O)[C@H](O)CC[C@]12C 2356646506 FHAIKNSLRUWPRQ-AUCBOWRBSA-N 496.597 2.745 0 1 JFAF COC(=O)[C@@]1(Cc2ccccc2)[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]2CN=C(SCc3ccc(C)cc3)N21 61944589 QUDNVCDMACOHGM-SBZFUYPRSA-N 477.586 2.668 0 3 JFAF CCOCCOc1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O 13641616 AQJAMZITIBBKLB-UHFFFAOYSA-N 479.585 2.870 0 1 JFAF COCCCN1C(=O)[C@H]2[C@H](C(=O)Nc3cc(C)cc(C)c3)[C@@H]3C=C[C@]2(O3)[C@@H]1C(=O)NC1CCCCC1 15942171 RGXGKLJAESVPGG-COPGRJHTSA-N 495.620 2.878 0 1 JFAF COCc1cn([C@@H]2CO[C@@H]3[C@@H](NC(=O)Nc4ccc(Oc5ccccc5)cc4)CO[C@H]32)nn1 25429239 YFJFVXUJLUCHJV-CBPXPLCBSA-N 451.483 2.746 0 1 JFAF biogenic O=C(N[C@H]1Cc2ccccc2N(CC(CO)CO)C1=O)c1cc2sc(Cl)c(Cl)c2[nH]1 28818307 LQDLDRYJCVZYKX-ZDUSSCGKSA-N 468.362 2.825 0 1 JFAF O=C(N[C@@H](CCN1C[C@H]2CN(C(=O)c3ccccn3)C[C@H]2C1)c1cccc(F)c1)[C@H]1CCOC1 58580861 KMFPAWLCWIGZSQ-QXUYBEEESA-N 466.557 2.509 0 1 JFAF CN(C)CCn1c(=O)n(C2CCN(C(=O)C3CCN(Cc4ccncc4)CC3)CC2)c2ccccc21 58580956 JEHMSKUGFGBZMO-UHFFFAOYSA-N 490.652 2.835 0 1 JFAF CC(C)[C@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)NCCCN1CCN(C)CC1 82082325 WWOVCIRALVBICG-FQEVSTJZSA-N 478.062 2.972 0 1 JFAF CC(=O)N(C[C@@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 82173639 YHINTFNHZATULX-TYPHKJRUSA-N 457.571 2.715 0 1 JFAF CC(C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1Cc1ccccc1 82235506 VYQLNHZZNSPEAJ-RPBOFIJWSA-N 492.620 2.555 0 1 JFAF CCc1cc2cc(-c3c(C)nc(NCC(F)(F)F)nc3N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)oc2cn1 84689953 GLNIFNFBFJEHKI-VOQHCJDSSA-N 481.475 2.644 0 1 JFAF O=C(C[C@H]1C=C[C@@H](NC(=O)Nc2ccc3c(c2)OCO3)[C@H](CO)O1)NCc1ccc(Cl)cc1 95675573 BPRQWUDNJJKTKY-OPYAIIAOSA-N 473.913 2.581 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C(=O)c2cccnc2)C[C@@H]1C 95689505 GCQIYZLQWHNMPN-YGKZAACZSA-N 468.554 2.686 0 1 JFAF CN1[C@@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NCc1ccc(F)cc1 95879729 FJPFKPFSMCNBRB-IQFVJIFQSA-N 451.542 2.855 0 1 JFAF C[C@H]1CN(c2ncc(C(=O)NC3[C@H]4CC5C[C@H]3CC(O)(C5)C4)c([C@@H]3CCCO3)n2)C[C@@H](C)O1 103245500 NXWVVBLDHYPTTK-LYUPLUNGSA-N 456.587 2.611 0 1 JFAF CC[C@H](C(=O)NC1[C@@H]2CC3C[C@@H]1CC(C(N)=O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 113355573 WXXRNZHKHFPXPP-MWAPTKBSSA-N 493.574 2.797 0 1 JFAF C/C1=C\[C@@H](C)[C@H](O)C/C=C\CC/C=C\C(=O)O[C@@H]1[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1 195235549 WMXAKTGNPKDKIO-HTBAHGHYSA-N 475.582 2.537 0 1 JFAF CO[C@@H]1COCC[C@H]1N(C)[C@@H]1C[C@H]2OCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1 261164427 RNJUEBJYAQKYPA-MYRUNHTGSA-N 483.531 2.659 0 1 JFAF COC(=O)c1cc2nc(-c3cccc(S(=O)(=O)NCC(N)=O)c3)[nH]c2c(F)c1Nc1ccccc1 586936777 UWXMBSDCEOPCBA-UHFFFAOYSA-N 497.508 2.663 0 1 JFAF CC(C)(C)OC(=O)N1CC2(CNC(=O)C[C@]23Oc2ccccc2C(=O)[C@@H]3C(=O)c2ccco2)C1 587591488 FPEOHOOHMUBIBL-KBMIEXCESA-N 466.490 2.850 0 1 JFAF CN1CCc2cnn(C)c2[C@]12C=C(CN1CCN(c3ccc(Cl)c(Cl)c3)CC1)OCC2=O 963954313 IZTRJIOHTLUTAD-HSZRJFAPSA-N 476.408 2.716 0 1 JFAF CC(C)c1cc(-c2cn(CCN3CCC3)c(C3CCN(c4ncnc(N)c4C(N)=O)CC3)n2)ccn1 1772650005 PNEGFSYBATWTOZ-UHFFFAOYSA-N 489.628 2.629 0 1 JFAF CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(Oc2ccc(OC)nc2)c1 1857586801 UGOMJKYNNNJLKW-GOSISDBHSA-N 458.515 2.730 0 1 JFAF Cc1c(C(=O)N(CCc2ccccc2)C[C@@H](O)C(F)(F)F)cnn1-c1nc(O)c2c(n1)CCC2 1857608321 UYILSPFUVZWKFS-LJQANCHMSA-N 475.471 2.773 0 1 JFAF COC(=O)[C@H](CC1=C(SC)N(C)CN1C)NC(=O)c1c[nH]c2cc(Br)ccc12 2356817272 DJHYKPDZFJUGBO-HNNXBMFYSA-N 467.389 2.959 0 1 JFAF Cc1cccc(C)c1NC(=O)C1(N(Cc2ccco2)C(=O)C[C@@H]2NC(=O)NC2=O)CCCC1 4128232 XMJPLWUWYDDWTH-SFHVURJKSA-N 452.511 2.775 0 3 JFAF O=C(NCc1ccc(F)cc1)c1cccc2c1C(=O)c1ccc(N3CCOCC3)cc1S2(=O)=O 36389420 PTZLIJWALDKNDK-UHFFFAOYSA-N 480.517 2.970 0 3 JFAF CCc1ccc(NC(=O)[C@@H](C)NC(=O)C2CCN(C(=O)[C@@H](N)Cc3ccccc3)CC2)cc1 15958301 KAHWJOOGRGHPND-JPYJTQIMSA-N 450.583 2.501 0 1 JFAF biogenic COc1ccc(Cn2ccc(C)c(NC(=O)[C@H](Cc3ccc(CC(=O)O)cc3)NC(C)=O)c2=O)cc1 26478648 XBYUDNSCEDCXFW-QHCPKHFHSA-N 491.544 2.527 0 1 JFAF CC(C)[C@H](NC(=O)OCc1cc(Cl)ccc1Cl)C(=O)N[C@H](CC(=O)O)C(=O)CF 28456562 XEMXGXAPOZTTGM-CJNGLKHVSA-N 451.278 2.742 0 1 JFAF CCOC(=O)c1cnn(CCNc2cc[nH]c(=O)c2-c2nc3c(C)cc(N4CCOCC4)cc3[nH]2)c1 29040937 MNPVUTOYVMQGTP-UHFFFAOYSA-N 491.552 2.549 0 1 JFAF CC(C)[C@@H]1COC[C@H](C2(OC(=O)N3C[C@@H]4CC[C@H](C3)N4)CC2)N1S(=O)(=O)c1ccc(Cl)cc1 64512484 SEUYCXXZPFOTNT-IZZBFERCSA-N 498.045 2.860 0 1 JFAF COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)c3ccc(O)cc3)C[C@]21C 84634787 FTDOYKPDVYTZMT-CGPRNCPCSA-N 486.517 2.623 0 1 JFAF CCC(=O)N(C)C[C@@H]1Oc2cc(C3=CCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C 95710037 NEJRRDNCCIILSE-LZJOCLMNSA-N 450.601 2.891 0 1 JFAF CNC[C@@H]1Oc2ccc(NC(=O)Nc3ccc(OC)cc3)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C 95821851 RQWJWORVZYGQGA-QQMNAOGKSA-N 470.570 2.708 0 1 JFAF CCN1[C@@H]2c3ccc(-c4ccccc4OC)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)Nc1nccs1 95879363 XWDQAHSDWLIMDF-SGLNWRHMSA-N 466.563 2.603 0 1 JFAF CCNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4ccccc4)cc3C(=O)N2C)O1 95891923 NYOZZLGEOQLALK-CBQOVEMMSA-N 451.523 2.846 0 1 JFAF O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccc2c(c1)OCO2 95899601 QMCTVSBWWAXRIG-DZVUWMEYSA-N 494.544 2.855 0 1 JFAF O=C(Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCOCC3)O[C@@H](CO)[C@@H]1O2)Nc1ccccc1F 95902045 RREKHFLFIWGNNG-GODDJFOZSA-N 485.512 2.713 0 1 JFAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4NCC(=O)NCCO)no2)cc1C#N 204053664 STUIFOBOGFZIAO-OAQYLSRUSA-N 461.522 2.748 0 1 JFAF COc1ccc2ncc(F)c(CCN3CC[C@@H](NC(=O)c4cc5c(s4)CCC5)[C@@H](O)C3)c2n1 230567076 QHNIQXUTKFLGPT-MJGOQNOKSA-N 470.570 2.735 0 1 JFAF COc1ccccc1CC(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N[C@H](CO)CC(C)C 299886197 WUBUPTAALYIZRO-VXNXHJTFSA-N 468.594 2.947 0 1 JFAF CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2c(Cl)ccnc2[nH]1 586939156 ZTDFYXNVBUDQDB-CYBMUJFWSA-N 463.368 2.719 0 1 JFAF CN(C)c1cccc2c(S(=O)(=O)NCCCC[C@H](N)c3nc4cc(N)ncc4[nH]3)cccc12 586943607 GDBBMRRNIPJWEM-KRWDZBQOSA-N 467.599 2.908 0 1 JFAF C[C@@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2c(I)cnc(Cl)c2[nH]1 586958692 KXORPWTZKVFBLJ-CQSZACIVSA-N 478.699 2.685 0 1 JFAF COc1cc([C@@H]2C3=C(COC3=O)N(CCCO)c3cc4c(cc32)OCO4)cc(OC)c1OC 653821183 ZKKFKGCSGMRPFH-NRFANRHFSA-N 455.463 2.586 0 1 JFAF C[C@]1(n2cc([C@@H]3N[C@H](C(=O)O)Cc4ccc(Oc5ccc(O)cc5)cc43)cn2)CCS(=O)(=O)C1 962919607 LLCYGUXCZQUEOT-FIXSFTCYSA-N 483.546 2.603 0 1 JFAF N[C@@H]1CC[C@]2(N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)c2ccccc21 963702585 KGTLEVGTTNTASK-MEWSVHOLSA-N 471.557 2.756 0 1 JFAF CN[C@H](C)C(=O)Nc1cc(-c2ncnc3nc(C)n(C)c23)cc(NC(=O)c2ccc(Cl)cn2)n1 1772621646 IJFBEHQRNFJTIY-LLVKDONJSA-N 479.932 2.581 0 1 JFAF COc1ccc(Cl)cc1CCn1cnc2sc3c(c2c1=O)CCN(S(=O)(=O)N(C)C)C3 1857544133 ZCCYHYVRGKVMEH-UHFFFAOYSA-N 483.015 2.527 0 1 JFAF Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(-c4cnn(C)c4)c3)sc2n1 1857583556 RBMYFOMIOUBJMX-UHFFFAOYSA-N 475.622 2.970 0 1 JFAF CC(C)C[C@@H]1C(=O)O[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)OCc1ccccc1)C(C)C)C(C)C 1857656615 LBHSEUYHSSSUQD-XSDIEEQYSA-N 460.571 2.599 0 1 JFAF CCCCS(=O)(=O)Nc1cc(-c2ccc3nc[nH]c(=NCCN(C)C)c3c2)cnc1OC 1857757790 VDGUUKJODYFDFX-UHFFFAOYSA-N 458.588 2.638 0 1 JFAF CC(=O)OCC1=C[C@H]2C(=O)[C@@]3(C=C(C)[C@H](OC(C)=O)[C@]3(O)[C@@H]1OC(C)=O)[C@H](C)C[C@@H]1[C@@H]2C1(C)C 2356627421 IMTIXJBINQBHFH-IPLFVBOSSA-N 474.550 2.528 0 1 JFAF O=C(C[C@@H]1CCNC[C@@H]1Cc1cc(-c2ccc(F)cc2)on1)N1CCN(C2=CC=C[CH]N2)CC1 2356855636 HDZATNNCJSKNCE-SFTDATJTSA-N 464.565 2.946 0 1 JFAF CCNC[C@](O)(CCCCCCC[C@@H]1C=CN2[C@@H](C1)[C@@H](N1CC=NC1)C[C@@H](O)[C@H]2C)CC(=O)O 2356868209 WZKRQLJCCGONMC-VEFUSMDZSA-N 478.678 2.602 0 1 JFAF CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CN1C(=O)N[C@](C)(c2ccccc2)C1=O 23847003 SGENQMRIEPXEAF-JOCHJYFZSA-N 476.455 2.960 0 3 JFAF CN1N=C(C(=O)N2CCOc3ccc(CN4CCC[C@H](C(=O)c5cccnc5)C4)cc3C2)CCC1=O 12023822 OWDZJBYMNALMCG-NRFANRHFSA-N 489.576 2.506 0 1 JFAF CCCn1c(=O)c2[nH]c(-c3cc(NC(=O)Cc4cccc(Cl)c4)nn3C)nc2n(CCC)c1=O 13559727 CVQIXVBGXWASLM-UHFFFAOYSA-N 483.960 2.941 0 1 JFAF COc1cc2c(c(OC)c1OC)[C@H](c1ccc3c(c1)OCO3)[C@@]1(OC(C)=O)C(=O)OC[C@@H]1C2 14435327 SEMJADKBFZYYKQ-IJHUGTEESA-N 456.447 2.604 0 1 JFAF biogenic COc1cc(SC)ccc1C(=O)N[C@@H]1CCN2C(=O)[C@H](Cc3ccc(Cl)cc3)NC(=O)[C@H]2C1 25210729 UOTLIECMUVFCPQ-LSTHTHJFSA-N 488.009 2.901 0 1 JFAF biogenic O=C1CC[C@@H](N2C(=O)c3ccccc3C2=O)C(=O)N1CSC(=S)NCCc1ccccc1 40847556 ZWEFYKMOYMKLKS-GOSISDBHSA-N 467.572 2.608 0 1 JFAF CS(=O)(=O)c1ccc(CN(C(=O)c2ccncc2)c2cc(F)cc(-c3nnn[nH]3)c2)cc1 84668890 MIBDWBFEAGIUIE-UHFFFAOYSA-N 452.471 2.651 0 1 JFAF CO[C@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H](C)N(C(=O)C2CCCC2)C[C@@H]1C 95679174 SZILYABJVRCWHA-HOIFWPIMSA-N 495.642 2.581 0 1 JFAF Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2c(cccc2N(C)C)C(=O)N([C@@H](C)CO)C[C@H]1C 95861446 QVGBTYIXVZWDTQ-SIFCLUCFSA-N 473.574 2.741 0 1 JFAF COC(=O)c1ccc(O)c(NC(=O)CC[C@]2(C)C(=O)C[C@@H](O)[C@]34C[C@H]5C[C@H](O[C@]5(C)C3)[C@@H]24)c1O 102831494 VGVPNVYKDNAHLX-WYPVEDIISA-N 473.522 2.517 0 1 JFAF C[C@H](c1cccc(C(=N)N)c1)[C@H]1CC(=O)N(c2ccc(-c3ccccc3S(N)(=O)=O)cc2)C1=O 139839322 DVANDAKAVGMKBS-QVKFZJNVSA-N 476.558 2.968 0 1 JFAF O=C(O)c1ccc(C(=O)O)c(S(=O)(=O)NCCCCN2C(=O)c3cccc4cccc(c34)C2=O)c1 148617710 MGTWTCVOAXAZLJ-UHFFFAOYSA-N 496.497 2.591 0 1 JFAF CO[C@H]1COCC[C@H]1N(C)[C@@H]1C[C@H]2OCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1 169334907 RNJUEBJYAQKYPA-OXUVVOBNSA-N 483.531 2.659 0 1 JFAF CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCc2ccc(F)cc2[C@H]1C(=O)Nc1c(F)cccc1F)C(C)C 211033342 RRQHSAJDWNSTCR-FSJXIACGSA-N 490.526 2.917 0 1 JFAF COc1cnc2ccc(=O)n(CCN3CCC(NC(=S)NCc4ccccc4)CC3)c2c1 299827550 PAGSWZKONKCSJD-UHFFFAOYSA-N 451.596 2.534 0 1 JFAF Cc1cc2c(cc1S(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cc3)CC1)NC(=O)CO2 299863530 PIZCEQUMSSPTGR-UHFFFAOYSA-N 455.458 2.856 0 1 JFAF COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OC[C@H](O)C(=O)O 473084205 FWULAGQYBADKRU-SFHVURJKSA-N 455.854 2.639 0 1 JFAF Nc1c(O)cccc1[C@]1(C[C@H](N)C(=O)O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587340271 VMZQMMGKYGYPDH-REIDKSKDSA-N 452.438 2.876 0 1 JFAF NS(=O)(=O)c1cccc(Cc2c(-c3ccc(F)c(F)c3)nn(-c3nc(C(=O)O)cs3)c2O)c1 1772610495 KUZTWFKIJGRXPK-UHFFFAOYSA-N 492.485 2.916 0 1 JFAF C[C@@H](Nc1ncc(F)c(N2C(=O)OC[C@H]2[C@@H](C)O)n1)c1nc(-c2ccc(F)c(F)c2)no1 1772653563 CZKHIFLFSUFAEU-NUPCCRGMSA-N 450.377 2.823 0 1 JFAF COC(=O)[C@@]1(C)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2CN=C(SCc3ccccc3)N21 61944647 FCHOVODFLACGRR-XZWCOCNFSA-N 463.559 2.707 0 3 JFAF COc1ccc(NC(=O)C2CCN(C(=O)Cn3c(=O)sc4ccc(Cl)cc43)CC2)cn1 13440650 JUWCYLHXZSKQNP-UHFFFAOYSA-N 460.943 2.997 0 1 JFAF CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@](Cc2ccccc2)(C(=O)O)C1 29477856 LZPGZHABZHDDAQ-QDPGVEIFSA-N 490.604 2.869 0 1 JFAF CN(C)S(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(c2ccccn2)CC1 34637496 DBDZIPGKWYSZPJ-UHFFFAOYSA-N 471.410 2.958 0 1 JFAF CCCc1ccc(-c2nnc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)s2)cc1 45335688 HATHBWOHNGFQDL-IFPLKCGESA-N 491.009 2.917 0 1 JFAF COc1ccc(-c2cccc(S(=O)(=O)N[C@H]3CC[C@H](n4cc(F)c(N)nc4=O)C3)c2)cc1 49793036 RKUGIPMGXVVHQX-IRXDYDNUSA-N 458.515 2.712 0 1 JFAF CC[C@@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccco1)CC3 82196425 YWDWKRVDONFGDM-OAHLLOKOSA-N 477.521 2.938 0 1 JFAF O=C(N[C@H]1CC[C@@H](CCn2cc(-c3ccccc3F)nn2)O[C@H]1CO)c1ccc2c(c1)OCO2 95677563 RQZDEGSLOUOYBH-NVVBAYIOSA-N 468.485 2.542 0 1 JFAF CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@@]2(O)CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)C[C@@H](O)CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 95911361 LYTPPHMBCJHGQC-WRKXBZDGSA-N 488.621 2.690 0 1 JFAF biogenic,in-vitro CS(=O)(=O)N[C@H]1CC[C@H](Nc2nccc(-n3ccc4c(N5CCC(O)CC5)cccc43)n2)CC1 100628561 UWVMWKPLLYHFSP-HDICACEKSA-N 484.626 2.654 0 1 JFAF C[C@@H]1CN(CC(=O)N2CC(C)(C)c3cnc(Cc4ccccc4)cc32)[C@@H](Cn2cc(F)cn2)CN1 219010121 DRVNRHJAABSXOQ-AUSIDOKSSA-N 476.600 2.995 0 1 JFAF COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H]3CCCC[C@H]3O)N(C(=O)Cc3ccccc3OC)C2)c1 299887056 YFWOOAICHRFZBT-ZFFYZDHPSA-N 496.604 2.852 0 1 JFAF NS(=O)(=O)c1c[nH]c(-c2nc3cc(S(=O)(=O)Nc4ccc(Cl)cc4)ccc3[nH]2)c1 586931746 CIVGCXPXEULWAI-UHFFFAOYSA-N 451.917 2.660 0 1 JFAF COC(=O)c1cc(Br)c2[nH]c([C@H](NS(=O)(=O)c3ccc(OC)cc3)[C@H](C)O)nc2c1 586938782 REQBFUCQNASJTK-MGPLVRAMSA-N 498.355 2.521 0 1 JFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2ccccc2C(=O)c2ccc(S(=O)(=O)O)c(N)c21 587408065 DMVYARVZGGXMSP-QHCPKHFHSA-N 450.472 2.860 0 1 JFAF CS(=O)(=O)N(c1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1)S(C)(=O)=O 587608948 TZPXYRLXNXRDCP-UGKGYDQZSA-N 489.527 2.821 0 1 JFAF Cc1nc(OC(F)F)cnc1C(=O)Nc1csc([C@]23CO[C@@H](C)C[C@H]2CSC(=N)N3)n1 1772585080 WAUMCGCMJMRYCC-HDESESHFSA-N 470.527 2.987 0 1 JFAF COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCN1CCN(C)CC1 1772601155 KQNLDQREYSYGBI-UHFFFAOYSA-N 460.648 2.593 0 1 JFAF COc1cc2c(cc1OC)C(=O)[C@H](Cc1cc[n+](Cc3nc4ccccc4o3)cc1C(N)=O)C2 1857538456 ZUKMNALKBKPUEP-QGZVFWFLSA-O 458.494 2.877 0 1 JFAF O=S(=O)(CCC(F)(F)F)N[C@H]1CC[C@H](Nc2ncc3c(N4CCCCC4)n[nH]c3n2)CC1 1857547483 NDGYOJZYMVCQIG-HDJSIYSDSA-N 475.541 2.938 0 1 JFAF C[C@H](Oc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1O)c1cnc(=NCCO)[nH]c1 1857590594 HBROAFVMEWMRHR-KCUAXXGYSA-N 495.355 2.577 0 1 JFAF COc1ccccc1CNC(=O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1cnccn1 790473 QNRRAGVPECODRE-IFMALSPDSA-N 452.555 2.982 0 1 JFAF Cc1cc2c(c(C(=O)NCCC(=O)O)c1)Oc1c(cc(C)cc1C(=O)NCCC(=O)O)S2 1649650 ILGUTPFLBKPRER-UHFFFAOYSA-N 458.492 2.969 0 1 JFAF Cc1ccc(C(=O)N[C@H]2[C@@H](C)O[C@@H](n3cnc4c(NC5CCCC5)ncnc43)[C@@H]2O)cc1F 13473185 UCJZVXIKRXZASV-VUYTZHNDSA-N 454.506 2.705 0 1 JFAF CN(C1CCCCC1)S(=O)(=O)N1CCC[C@@H](C(=O)NC2CCN(Cc3ccccc3)CC2)C1 20511516 LZAFQLBWTFBQAH-JOCHJYFZSA-N 476.687 2.989 0 1 JFAF O=C(O)COCC(=O)N1CC[C@H]2[C@H]1C(=O)N(c1ccc(F)c(Cl)c1)C(=O)N2Cc1ccccc1 25229660 KFQYHRGLSZELNW-RXVVDRJESA-N 489.887 2.519 0 1 JFAF biogenic O=C(CN1CCSC1)Nc1nc2cc3nc(NC(=O)CN4CCSC4)sc3cc2s1 27182300 SQFYDTRPMIJHIE-UHFFFAOYSA-N 480.666 2.796 0 1 JFAF CCCN(CC1CC1)c1cc(C(=O)Nc2ccc(S(=O)(=O)NCCCC(=O)O)cc2C)ncn1 49111980 WALMALUYBLXSCE-UHFFFAOYSA-N 489.598 2.807 0 1 JFAF Cc1cccc2c1NC(=O)[C@@H](C)N([C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)C2=O 82235977 NSVPLVHNXIBYSI-PQNGQFLHSA-N 492.620 2.789 0 1 JFAF CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(C(=O)Cc2ccccn2)C[C@H]1C 95681023 UMAALUPBQRCOPL-YTZAWJCFSA-N 482.581 2.615 0 1 JFAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@H]1CN(C)C(=O)C1CCOCC1 95733605 UTNRSLHBUZLCKT-BSRJHKFKSA-N 471.598 2.754 0 1 JFAF Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C)O2 95860767 TWUMLXAFJYWUKN-ARGWCVDVSA-N 459.547 2.717 0 1 JFAF CC[C@@H](NC(=O)N1CC(=O)NC[C@H](Cc2cc(Cl)ccc2OC)C1=O)C(=O)Nc1ccccc1 96272334 XSMQRALGAFFZSD-QFBILLFUSA-N 486.956 2.593 0 1 JFAF Cc1cc(Br)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2Cc2ccnc(N)c2)c1 142505781 VJLDNIVIAQPAOY-UHFFFAOYSA-N 457.328 2.987 0 1 JFAF O=C(NN1CN(Cc2ccccc2)[C@@H](Cc2ccccc2)C1=O)[C@H]1CC(=O)N(Cc2ccco2)C1 195215380 NTVHPDXYXPIQDJ-UPVQGACJSA-N 472.545 2.573 0 1 JFAF CCc1cc2c(C)c(-c3ccc(C(=O)NCCN4CCOCC4)cc3)c(=O)oc2c(C=O)c1O 221407581 YGXLKZMINCQHRU-UHFFFAOYSA-N 464.518 2.911 0 1 JFAF Cc1cc(=O)n(C[C@H](N)[C@H]2CC[C@H](NCc3ccc4c(n3)NC(=O)CO4)CC2)c2cc(F)ccc12 299821660 LQMRSUUERNSPLQ-MDKPJZGXSA-N 479.556 2.851 0 1 JFAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(S(=O)(=O)N3CCC(C(=O)O)CC3)cc1)O2 587410643 UMDNPLSZWPPFKV-HSZRJFAPSA-N 458.536 2.943 0 1 JFAF CC1=C(C)C(=O)O[C@@H]([C@](C)(O)C2=CC[C@@]3(O)[C@@H]4C[C@H]5O[C@]56[C@@H](O)CCC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1 653843986 OWNKFQLAEYXSSE-LTCWBFOISA-N 486.605 2.754 0 1 JFAF O=C(N[C@@H]1[C@H]2CS(=O)(=O)C[C@@H]2NN1c1ccc(F)cc1)c1ccc(C(=O)c2ccccc2)cc1 1772598913 PIIUYHZDOZQUSG-FIXSFTCYSA-N 479.533 2.551 0 1 JFAF CC(C)[C@H](O)CNc1cc(-n2ncc3cc(Cl)cnc32)ncc1C(=O)NC[C@@H](F)C(C)(C)O 1772633856 JBMSAMOLSRLBBB-QZTJIDSGSA-N 478.956 2.737 0 1 JFAF Fc1cc(-n2cnc3c(NCc4nc5ccc(F)c(F)c5[nH]4)nc(N4CCOCC4)nc32)ccn1 1857642156 TYTKIWCNOHDDQX-UHFFFAOYSA-N 481.442 2.953 0 1 JFAF COC1=C(CO)C(=O)OC1=C1OC2=CCCN3[C@H]([C@H](O)CC4CCCCC4)CCC[C@@H]3[C@H]2[C@@H]1CO 2356326680 ZLBCECLNKDCOIN-JKJYHHOHSA-N 489.609 2.745 0 1 JFAF COc1cc(C=CC(=O)NCCCNCCCCNC(=O)C=Cc2ccc(O)cc2)ccc1O 2356560946 KJKKIFAZRFZFCN-UHFFFAOYSA-N 467.566 2.825 0 1 JFAF CCOC(=O)[C@@]1(Cc2ccc3c(c2)C[C@H](C(C)(C)O)O3)OC(=O)C(O)=C1c1ccc(O)cc1 2356804365 ABYAULJWLMVPPE-CLOONOSVSA-N 454.475 2.837 0 1 JFAF CCN(CC)CCNC(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N2CCc3ccccc3[C@@H]12 4101740 MJRVBXPSNXRVFC-ZEQRLZLVSA-N 451.567 2.999 0 3 JFAF CCOC(=O)N1CCN(C(=O)c2ccc3c(=O)n(-c4ccc(F)cc4)c(S)nc3c2)CC1 8680789 YRPZVGYOQZTEGB-UHFFFAOYSA-N 456.499 2.728 0 1 JFAF CCOC(=O)C1=C(C)OC=C(C(=O)OCCOC)[C@]12C(=O)Nc1ccc(Br)cc12 16027953 DSFDRZNORKHKKP-FQEVSTJZSA-N 466.284 2.580 0 1 JFAF biogenic COc1ccc(S(=O)(=O)N[C@@H]2CCN3C(=O)c4cc(-c5ccsc5)ccc4NC(=O)[C@H]23)cc1 25176165 VTDNOTLBAAODQV-RTWAWAEBSA-N 483.571 2.937 0 1 JFAF biogenic CCCn1c(=O)c2[nH]c(-c3cnn(Cc4noc(-c5cccc(OC)c5)n4)c3)nc2n(CCC)c1=O 28564216 TWNLJNRWYREDIQ-UHFFFAOYSA-N 490.524 2.677 0 1 JFAF OC[C@H]1O[C@H](n2ncc3c(SC/C=C/c4ccc(Cl)c(Cl)c4)ncnc32)[C@H](O)[C@@H]1O 49050416 CBALIAQIPJOFPG-YSSIFNGJSA-N 469.350 2.550 0 1 JFAF COc1cc(Cl)c(Cc2ncc(-c3cccs3)s2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 71295959 ZBDSKZBFPDCXCQ-SOBOGGEMSA-N 483.995 2.639 0 1 JFAF CC(C)CCNC(=O)[C@@H]1CNC[C@H](C(=O)N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1 95563728 NLJHWBFWYCTFNJ-ZWKOTPCHSA-N 463.022 2.682 0 1 JFAF COc1ccc(C2=NN(CCNC[C@H](O)c3ccc(O)c(CO)c3)C(=O)[C@@H]3CCCC[C@@H]23)cc1OC 95589758 WEDLHRUWVIHDGQ-XPNTWCBSSA-N 497.592 2.578 0 1 JFAF O=C(NCC[C@H]1CC[C@H](NC(=O)c2ccc3c(c2)OCO3)[C@H](CO)O1)Nc1cc(F)ccc1F 95676717 KQJSIDVYPJWNIL-KUDFPVQQSA-N 477.464 2.544 0 1 JFAF CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(-c3cccnc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C 95708532 ZYRLYIRXWRLBRT-SVMVAKDDSA-N 490.626 2.567 0 1 JFAF CCC(=O)N(C)C[C@@H]1Oc2ncc(-c3ccc(C(=O)N(C)C)cc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95716949 HAXPRHJBDVNMKJ-IXFSTUDKSA-N 496.608 2.539 0 1 JFAF Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C)O3)cc1 95854821 MORJAVSIEMSAIZ-PMAPCBKXSA-N 475.611 2.578 0 1 JFAF Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C)O2 95862481 TWUMLXAFJYWUKN-LAPQFRIASA-N 459.547 2.717 0 1 JFAF C[C@@H](C(=O)N[C@H]1[C@H]2C[C@]3(O)C[C@@H]1C[C@](F)(C2)C3)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 100066051 UNJXSHLBIKAOCS-OWKQVNOPSA-N 470.511 2.759 0 1 JFAF CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1ccccc1)[C@H]1[C@@H](C[C@H]3C)C1(C)C 100797898 VYLJAGRINUHTSF-KNOVOCADSA-N 452.547 2.680 0 1 JFAF in-vivo CSCCCNC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1 104635005 DNRZRHXANZCKIU-PKTZIBPZSA-N 483.634 2.814 0 1 JFAF COc1cccc(-c2ccc3c(c2)CCn2c-3cc(OC[C@H]3COCCO3)nc2=O)c1OC 142911388 NVXCVOSFBURWAP-GOSISDBHSA-N 450.491 2.945 0 1 JFAF N#Cc1nc(-c2ccnc(Nc3ccc(OCCN4CC[C@H](F)C4)nc3)n2)ccc1N1CC[C@H](O)C1 221989694 HFHNIKCXAOFZEN-HKUYNNGSSA-N 490.543 2.542 0 1 JFAF O=C(O)c1cccc(S(=O)(=O)NCCCCN2C(=O)c3cccc4cccc(c34)C2=O)c1 299829163 KUNDLECGYTVOQE-UHFFFAOYSA-N 452.488 2.893 0 1 JFAF CCCc1ccc(-n2cc(-c3ccc(CC[C@](N)(CO)COP(=O)(O)O)cc3)nn2)cc1 299838260 UDQCMJUUIKMMLA-QFIPXVFZSA-N 460.471 2.619 0 1 JFAF Cc1ccc(C(=O)N2[C@H]3CC[C@H]2[C@@H](COc2nccc(C(F)(F)F)n2)C3)c(-n2nccn2)n1 473162854 VCFKCDUMPVMAGS-YCPHGPKFSA-N 459.432 2.852 0 1 JFAF COc1ccccc1N1CCN(C[C@H](O)CCNC(=O)c2cnc3ccc(F)cc3c2)CC1 473248218 MALMJWHGEVOLFD-OAQYLSRUSA-N 452.530 2.686 0 1 JFAF CCOC(=O)C(=O)[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587434926 CONLWYFDINDABW-JOWJHRDDSA-N 459.495 2.571 0 1 JFAF COc1cc2c(cc1OC)[C@@](C)(c1ccc3[nH]c(=O)c(=O)[nH]c3c1)N(C(=O)c1ccccc1N)CC2 963139692 KUIWIZJSZRYRQK-HHHXNRCGSA-N 486.528 2.778 0 1 JFAF COC(=O)C(=O)C[C@]1(c2c(C)nn(C)c2C)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963166962 CYLGWHLURPIVLN-RNODOKPDSA-N 487.862 2.684 0 1 JFAF Cc1c(C(=O)N2CCN(C(=O)OCc3ccccc3)[C@H](C)C2)cnn1-c1nc(O)c2c(n1)CCC2 1857596179 QNGJZIMSLPLXQT-MRXNPFEDSA-N 476.537 2.648 0 1 JFAF OCCN=c1nc2c(ncn2-c2cccc(F)c2)c(NCc2nc3ccc(F)c(F)c3[nH]2)[nH]1 1857760942 JPMPGVCYIOLBPR-UHFFFAOYSA-N 454.416 2.547 0 1 JFAF COc1cc2ncn([C@@H]3[C@H]4OC[C@@H](O4)[C@@H](NCc4cc(-c5ccccc5)no4)[C@@H]3O)c2cc1OC 2356474166 GJIDUTIDNFPZMV-VAFBSOEGSA-N 478.505 2.524 0 1 JFAF CC(=O)O[C@@H]1CC[C@]2(C)C3=CCC(=CC(=O)OCCN(C)C(C)=O)[C@H](C)[C@@H]3[C@@H](O)C(=O)[C@@H]2C1(C)C 2356615554 GKZSHJXVGOBLQY-HSQXRFFESA-N 489.609 2.835 0 1 JFAF Nc1nc(N2CCN3C[C@@H](COc4cccc5cnccc45)CC[C@H]3C2)nc2nc(-c3ccco3)nn12 13585830 LBDWEHSOAXQGLV-HKUYNNGSSA-N 497.563 2.889 0 1 JFAF O=C(N[C@H]1C[C@H](CO)C[C@H]1NC(=O)c1ccc(Cl)s1)c1ccc(-n2ccccc2=O)cc1 28826182 LWARIAPUYJUPKK-JCGIZDLHSA-N 471.966 2.852 0 1 JFAF CC(C)[C@H](NC(=O)OC(C)(C)C)c1cc(Cn2ccc(=O)n(C(=O)c3ccccc3)c2=O)on1 29204800 ZLQATVHIDSEWRA-FQEVSTJZSA-N 468.510 2.957 0 1 JFAF C[C@@H](NC(=O)Cc1cccnc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1 29554648 NKJSFZDQEZUOJT-IBVKSMDESA-N 497.599 2.697 0 1 JFAF COc1ccc2nc(C3(NC(=O)C[C@H](N)Cc4ccccc4F)CCS(=O)(=O)CC3)sc2c1 40395038 IULVYKSADTWRSM-MRXNPFEDSA-N 491.610 2.924 0 1 JFAF C/C=C(\C)C(=O)OC[C@@]1(O)CCC[C@@H]2[C@@](C)(CCC3=CC(=O)OC3)[C@H](C)C[C@H](O)[C@]21CO 72112106 MKJOVGRMTQOYAQ-DONKYKGPSA-N 450.572 2.676 0 1 JFAF in-vitro NC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1 82085044 NOOKXZGWGTZIQR-GOSISDBHSA-N 494.504 2.751 0 1 JFAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)NCC31CCN(S(=O)(=O)c2cccc(F)c2)CC1 95664851 OFXFKAANTWGMLR-HXUWFJFHSA-N 473.570 2.685 0 1 JFAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)c1ccncc1)CC31CN(C(=O)C2CCC2)C1 95868395 AKZBLXDLDQIWDK-OAQYLSRUSA-N 460.534 2.641 0 1 JFAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCC(F)(F)F)O[C@H]1CO2 95891517 RIBMTKARUZDQKE-HFTRVMKXSA-N 471.476 2.874 0 1 JFAF COc1ccc(CN(Cc2cc3ccccc3nc2OC)C[C@H](O)CN2CCOCC2)cc1 96939085 MBEWZWBIVYOTBR-HSZRJFAPSA-N 451.567 2.947 0 1 JFAF O=C(c1nn(Cc2nc3ccccc3s2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1 112943118 OXLLTHCLBGRBJS-UHFFFAOYSA-N 480.571 2.968 0 1 JFAF O=C(O)[C@H]1CCCN(CC(=O)N2CCc3c(n(Cc4cccc(F)c4)c4ncccc34)C2)C1 204652579 QGMWEPWVXCIMKX-SFHVURJKSA-N 450.514 2.905 0 1 JFAF Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2F)c2c(n1CC(=O)O)CCNC2=O 205457401 KNFAWQDRKSDAIB-UHFFFAOYSA-N 456.495 2.730 0 1 JFAF C[C@@H]1C[C@@]2(C)CC(=O)[C@H]1[C@H]1C(=O)N(CCCCN3CCN(Cc4ccccc4)CC3)C(=O)[C@H]12 253665793 HPEQTWUGEGMZOI-CFCGIFGPSA-N 451.611 2.821 0 1 JFAF O=C(C[C@@H]1CC=CCCC(=O)O[C@H](c2ccccc2)CNC1=O)N[C@H](CO)Cc1ccccc1 299813743 SQMVQEIRHYPBTH-HJOGWXRNSA-N 464.562 2.853 0 1 JFAF O=C(c1ccncc1)N1CCN(C(=O)c2csc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1 299832395 LVBMYYKALKEWHG-UHFFFAOYSA-N 459.531 2.569 0 1 JFAF CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@H](C)CO 299884906 UQXIMBFVBPDELO-VSTBCIAMSA-N 452.551 2.782 0 1 JFAF COc1cc(OC)c2c(c1)C(=O)N(C)C(=O)[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587580330 BZJKGHVVUSECCP-CPJSRVTESA-N 461.426 2.879 0 1 JFAF COC(=O)C(=O)C[C@@]1(c2c(C)nn(C)c2C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587754548 DULRPRRXAQYICX-FVINQWEUSA-N 452.324 2.849 0 1 JFAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@](CSC2=NNC3=NCCCN32)(c2ccc(Cl)cc2)N1 962900610 JCMBNWZLHNQIQP-AVRDEDQJSA-N 473.961 2.991 0 1 JFAF C[C@H](NC(=O)OC(C)(C)C)[C@@]1(C)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21 963685048 FRDNFVVPNRQEJF-GQUDOJHGSA-N 497.592 2.847 0 1 JFAF O=c1c2c3c(sc2ncn1Cc1cccc2cccnc12)C[C@@H](NCCN1CCOCC1)CC3 1772592665 QYKRCXAKIHUTMU-FQEVSTJZSA-N 475.618 2.834 0 1 JFAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ncc(C3CC3)cn2)C[C@H]1c1ccc(F)cc1 1772613007 RERHJSNQDPRKIZ-NRFANRHFSA-N 458.559 2.708 0 1 JFAF COc1cc2ncn(CC(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@@H]56)[C@H]43)c(=O)c2cc1OC 2356506680 NQRDGLVQFVPWOD-KNQURDJFSA-N 478.593 2.835 0 1 JFAF C/C=C\C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@@H](C(N)=O)N(C(=O)COc2ccc(Cl)cc2)C3)c1 13478712 FHGYPCDIZJDLGC-FNQJLNPDSA-N 496.951 2.883 0 3 JFAF CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1NC(=O)C(=O)N[C@H]1CCCC[C@H]1NC(=O)OC(C)(C)C 6006433 OCFUGYBSBVHKRH-FZDBZEDMSA-N 482.622 2.891 0 1 JFAF Cc1noc(-c2ccccc2)c1CN1C(=O)C[C@@]2(C1=O)C(=O)N(CC(=O)O)c1ccc(Cl)cc12 14976784 LXGNNQDDJMZRPP-DEOSSOPVSA-N 479.876 2.932 0 1 JFAF Cc1nn(C)c(Cl)c1S(=O)(=O)N[C@@H]1CCN2C(=O)N(c3ccc(C(C)C)cc3)C(=O)[C@@H]2C1 25175152 OIPULOGNIWVXDZ-WBVHZDCISA-N 479.990 2.783 0 1 JFAF biogenic CC(C)C[C@H](NC(=O)[C@H](N)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1 27426880 BMRADOMTKGXKQT-KMDXXIMOSA-N 466.626 2.545 0 1 JFAF O=C(c1ccccc1F)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 28653099 DVFABCPRSMZVDP-KRWDZBQOSA-N 468.464 2.544 0 1 JFAF CCOC(=O)[C@H](CCCCNC(=O)c1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O 29347604 ZYGDFXDWAJQGGU-VXKWHMMOSA-N 495.576 2.541 0 1 JFAF O=C(CC12CC3CC(CC(C3)C1)C2)N[C@H](CCO)C(=O)N1CCN(Cc2ccccc2)CC1 95584125 UONHYTFSIOGNSA-ICSVULDUSA-N 453.627 2.805 0 1 JFAF O=C(C[C@@H]1C=C[C@H](NC(=O)C2CCOCC2)[C@@H](CO)O1)Nc1ccc(-c2ccccc2)cc1 95677192 YALXHXGZPIMCNA-KMDXXIMOSA-N 450.535 2.910 0 1 JFAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c1cccs1)O2 95702827 GKXBEJMJFYANPG-LXVMAPHWSA-N 479.624 2.717 0 1 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)Cc1ccc(C(F)(F)F)cc1 95849015 QAXWADXATYBNKX-HMFYCAOWSA-N 497.562 2.953 0 1 JFAF O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@H](CO)O1)NC1CCCCC1 95899705 SKPVLLBPTIBHRK-YALMDMJRSA-N 472.582 2.885 0 1 JFAF COc1cc(C(C)C)c(Oc2cnc(NC(C)(CO)CO)nc2N)cc1I 146385816 JVDBFDLYRVYCCM-UHFFFAOYSA-N 488.326 2.743 0 1 JFAF Cc1nc2c(OCc3ccccc3)cccn2c1[C@H](C)SCCNC1=N[S@](=O)N=C1N 253708579 VLAJGUZWFMKSST-PBNKOMEISA-N 456.597 2.954 0 1 JFAF CC[C@H](O)CNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] 299874790 BYHHQKIGXDDUGT-POCHDABASA-N 486.525 2.657 0 1 JFAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)[C@@H](C)CC)N(C(=O)CCNC(=O)OCc2ccccc2)C1 299883641 RRNIRMQDFVKXGL-MLDBQTBOSA-N 491.629 2.612 0 1 JFAF COc1ccc([C@@H]2CC(=O)C[C@H](c3ccc(OC)cc3)C23C(=O)N(C)C(=O)N(C)C3=O)cc1 473249914 YZYOFBLNXWVWGP-OYRHEFFESA-N 450.491 2.971 0 1 JFAF CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cccc(C(F)(F)F)c4[nH]3)CC2)CC1 586954920 BBNUTPDAICQFNO-UHFFFAOYSA-N 473.521 2.895 0 1 JFAF O=C1Nc2cc(Cl)ccc2S[C@H]1Cc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 587041790 FJAGDYUTUULBPA-SFHVURJKSA-N 478.983 2.893 0 1 JFAF Cn1nc(C(=O)O)c(I)c1-c1nc2cc(I)ccc2[nH]1 587180138 NICGFTKRBXNNPR-UHFFFAOYSA-N 494.030 2.871 0 1 JFAF Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C(=O)O[C@H](C(=O)NCc1ccccc1)c1no[n+]([O-])c1C)O2 1857758723 QKYUJPISBLRHRU-JYFHCDHNSA-N 495.532 2.932 0 1 JFAF O=C(O)C[C@@H]1CCN(C(=O)Cc2ccccc2)C[C@H]1CCN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 2356315543 JHWGZDACLDXELJ-QPXUXIHVSA-N 477.605 2.840 0 1 JFAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C 2356409778 SIGPUMPELKNORY-CBTFABJOSA-N 464.643 2.706 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)NC2CCCC2)Oc2ncc(Br)cc2C1=O 61921761 QSXJVXOSEVAPJH-GLJUWKHASA-N 483.407 2.648 0 3 JFAF COc1ccccc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)NCCCN1CCCC1=O 4044185 LMDJTQJUKXAMMZ-UKILVPOCSA-N 464.566 2.982 0 1 JFAF COc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCC(C)(C)CO)c(OC)c1 4080621 BPXZFUZNVSNDEC-JTHBVZDNSA-N 455.555 2.996 0 1 JFAF N=C(N)c1csc(CNC(=O)CN2C(=O)c3ccccc3[C@@H](CC(=O)O)c3ccccc32)c1 13437658 MNPNRYITYYJGQL-LJQANCHMSA-N 462.531 2.915 0 1 JFAF NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@H]2CC(c3cccc(C(=O)O)c3)=NO2)cc1 13489883 JYNIIVQVBYRKCI-HXUWFJFHSA-N 465.487 2.831 0 1 JFAF NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@]1(O)c2ccccc2-c2ccncc21 13641361 ANOXSUPUBDVQLH-OZXSUGGESA-N 476.964 2.717 0 1 JFAF COc1ccc(CNC(=O)[C@@H](C)N2C(=O)N3CCc4c([nH]c5ccccc45)[C@@]3(C)C2=O)cc1OC 15954471 DLLZYSNYQLEBDM-WZQKQDCOSA-N 476.533 2.926 0 1 JFAF biogenic O=C(NCCCOc1ccc2nc3[nH]c(=O)[nH]c3cc2c1)N1CCN(Cc2cccs2)CC1 26975183 HJHUTPFYKUSZIQ-UHFFFAOYSA-N 466.567 2.762 0 1 JFAF COc1ccc2nccc(N3CC[C@H](SCCNCc4cc5c(cn4)OCCO5)C3)c2n1 34597993 KAFYRFKTTMOFDZ-KRWDZBQOSA-N 453.568 2.906 0 1 JFAF CN(C)C(=O)C(=O)c1cn(C)c2ccc(NC(=O)N3CCN(Cc4ccc(F)cc4)CC3)cc12 40402884 PZCXAGROOCJLIB-UHFFFAOYSA-N 465.529 2.938 0 1 JFAF COc1cc2nc(N3CC[C@H](NC(=O)c4cc(F)ccc4C)C3)nc(NC[C@@H](C)O)c2cc1OC 82119120 KJOTZCDIRZQATH-WBVHZDCISA-N 483.544 2.896 0 1 JFAF CCCCO[C@H]1C[C@@H](C(=O)N[C@H](CO)Cc2ccccc2)N(C(=O)c2cccnc2SC)C1 82198231 HFFZHTJHLATUIY-ONTIZHBOSA-N 471.623 2.923 0 1 JFAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)CCNC(=O)OCc2ccccc2)C1 82207543 AURHAMHMTLJDJC-LUKWVAJMSA-N 489.613 2.509 0 1 JFAF CO[C@H]1C[C@@H]2C[C@@H](N[C@@H]3CCOC[C@@H]3OC)C[C@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1 95597299 CCHUUIVQSFRZBX-HPEGXUABSA-N 497.558 2.952 0 1 JFAF COc1cccc(-c2ccc3c(c2)O[C@H](CN(C)C(C)=O)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)c1 95726353 XJGBZFHRVIZGKI-HKARXFIJSA-N 476.595 2.609 0 1 JFAF CN1[C@@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NCc1cccc(F)c1 95879706 MLNTZJSPDPQECL-IQFVJIFQSA-N 451.542 2.855 0 1 JFAF O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccncc1 95900960 RDOSCOXXMIXCDB-UYLMIGBBSA-N 451.523 2.521 0 1 JFAF CC(=O)Nc1ccccc1N1CCN(C[C@H](O)COCCOc2ccc(Br)cc2)CC1 103254536 FTTRUPOADANZGZ-FQEVSTJZSA-N 492.414 2.986 0 1 JFAF CN1CCC[C@](Cc2ccccc2)(c2cccc(OCCNS(=O)(=O)c3cnn(C)c3)c2)C1 114258409 DSXNXHSTAJFSMS-RUZDIDTESA-N 468.623 2.984 0 1 JFAF O=C(c1ccccc1-n1nccn1)N1C[C@H]2CN(c3cc(C(F)(F)F)nc(N4CCCC4)n3)C[C@@H]2C1 116824863 XYGRIPKNWZSUMG-IAGOWNOFSA-N 498.513 2.885 0 1 JFAF C[C@@H](Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)N1CCC[C@H](C(=O)O)C1 145981456 NVELFZVOVGFYMQ-JSGCOSHPSA-N 461.515 2.892 0 1 JFAF Cc1cccc(-n2nc(C3CCN(S(C)(=O)=O)CC3)cc2NC(=O)c2cnn3cccnc23)c1 203727330 PNTRWESJCGOMAE-UHFFFAOYSA-N 479.566 2.615 0 1 JFAF CC1=C(N2CCC3(CCN(C[C@H](NC4CCC4)c4ccc5c(c4C)COC5=O)CC3)C2=O)COC1=O 206801645 RPCXDTZACUFQDP-QHCPKHFHSA-N 493.604 2.994 0 1 JFAF CC(C)CCOc1nc(N2C[C@H]3[C@@H](C2)[C@@H]3C(=O)O)ccc1C(=O)N[C@@H]1[C@H]2C[C@H]3C[C@@H]1C[C@@](O)(C3)C2 584904721 IXFGEDLOELTAGL-DNIUGURGSA-N 483.609 2.943 0 1 JFAF in-vitro COC(=O)c1cc2[nH]c([C@H](NS(=O)(=O)c3ccc(CNC(C)=O)cc3)C(C)C)nc2cc1OC 586932562 GZSDIUMRJAUXES-OAQYLSRUSA-N 488.566 2.670 0 1 JFAF O=C(c1ccc2nc(CCn3ncc4cc(Br)ccc43)[nH]c2c1)N1CCN(CCO)CC1 587003415 UZAWQWZSUBDYHY-UHFFFAOYSA-N 497.397 2.668 0 1 JFAF CCOC(=O)[C@@H]1N(C)S(=O)(=O)c2ccccc2[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587847764 YGYUICBURKSDGR-DRAMBROLSA-N 497.386 2.932 0 1 JFAF CCOC(=O)C1=NN(c2ccc(F)cc2)C(=O)C[C@@]12N[C@H](C(=O)O)Cc1c(Cl)cc(F)c(F)c12 962974624 KTWQSKAOKHKEGZ-NYHFZMIOSA-N 495.841 2.908 0 1 JFAF COc1cc(C(=O)N[C@H](c2nc(C(=O)NC3CCNCC3)cs2)C(C)C)cc(OC)c1OC 1772614126 FTYQGQOKMLZHPI-IBGZPJMESA-N 476.599 2.778 0 1 JFAF CC(C)C[C@H](O)C[C@@H](C)[C@H]1CC(=O)[C@@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](O)[C@@H]1[C@@H](O)[C@@H]3O 1857644962 FVCXBEIDRNTJKE-DYEOWSJLSA-N 466.659 2.531 0 1 JFAF CC(C)=CCc1c(O)cc(O)c2c(=O)c(O[C@@H]3O[C@H](C)[C@H](O)[C@@H](O)[C@@H]3O)c(-c3ccccc3)oc12 2356595177 VVWQFHBZEMQMDV-UHJAMAOESA-N 484.501 2.586 0 1 JFAF CC(=O)c1ccc(NC(=O)NC[C@H]2C[C@H]3CCN2C[C@@H]3CN2CCN(C3=CC=C[CH]N3)CC2)cc1 2356817580 GCJWODNYJMPUMB-GIFXNVAJSA-N 477.633 2.501 0 1 JFAF O=c1nc(C2CCN(S(=O)(=O)Cc3ccccc3)CC2)nc2n(Cc3ccccc3Cl)[nH]nc1-2 103743653 DWYYFKUQLJMTLD-UHFFFAOYSA-N 498.996 2.877 0 3 JFAF O=C(c1ccc2c(n1)CCNC2)N1CCN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1 13584058 GWRRKTDSIRYUDT-UHFFFAOYSA-N 470.982 2.681 0 1 JFAF COc1ccc(Cn2c(=O)n(CC(=O)O)c(=O)c3cc(Br)ccc32)cc1Br 13649895 MNPIACNKQRNCIS-UHFFFAOYSA-N 498.127 2.830 0 1 JFAF COCCNC(=O)[C@H](NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(C)C 15970230 HKUFPGQNVOMVRJ-CQOQZXRMSA-N 474.561 2.541 0 1 JFAF biogenic COc1ccc2c(c1)oc(=O)n2C1CCN(CCCCN2C(=O)c3ccccc3S2(=O)=O)CC1 26494307 UPBBTGBTRMORRK-UHFFFAOYSA-N 485.562 2.865 0 1 JFAF CCOC(=O)c1nc(-c2cc(Cl)nc(Cl)c2)[nH]c1NC(=S)NCCCN1CCOCC1 45195772 LYMIHSOVAKSAIK-UHFFFAOYSA-N 487.413 2.964 0 1 JFAF COc1ccc2ncc(F)c([C@@H](O)CN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1 45322376 IOVRLCFTMBDNMI-QFIPXVFZSA-N 468.529 2.836 0 1 JFAF CC[C@@H](COC)Nc1nc(N2CCCN(C(=O)c3cnccn3)CC2)nc2cc(OC)c(OC)cc12 82118901 MRWGNLNYZHKFEB-KRWDZBQOSA-N 495.584 2.626 0 1 JFAF CSCCCNC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)CNC(=O)OCc1ccccc1 82218432 NGVWUWPCQSFWFT-XZOQPEGZSA-N 499.633 2.968 0 1 JFAF Cc1ccc(-c2ccc3ncc4c(c3n2)n(C2CCN(C(=O)C(C)(C)O)CC2)c(=O)n4C)cn1 95592906 HLUSJQCZTNOZHI-UHFFFAOYSA-N 460.538 2.588 0 1 JFAF O=C(NCc1nccs1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1 95597817 NJJGBNUYIOHKAB-UHFFFAOYSA-N 476.484 2.844 0 1 JFAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)NC(C)C)CC31CN(C(=O)C2CCCC2)C1 95666305 VPZRUBRAALDQAK-HXUWFJFHSA-N 454.571 2.914 0 1 JFAF O=C(N[C@H]1CC[C@H](CCn2cc(-c3ccccc3F)nn2)O[C@@H]1CO)c1ccc2c(c1)OCO2 95677564 RQZDEGSLOUOYBH-BVZALQNUSA-N 468.485 2.542 0 1 JFAF CCC(=O)N(C)C[C@H]1Oc2cc(C3=CCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C 95710035 NEJRRDNCCIILSE-XGHQBKJUSA-N 450.601 2.891 0 1 JFAF O=S(=O)(c1ccccc1F)N1CCCCN2[C@H](C1)[C@@H](c1ccc(-c3cncnc3)cc1)[C@@H]2CO 95875121 VAWNBAXFQKIPFB-GIFXNVAJSA-N 482.581 2.896 0 1 JFAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1)N1CCCCC1 95886185 HURMRIMVKSDOLW-IVAOSVALSA-N 465.978 2.884 0 1 JFAF CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCC(F)(F)F)O[C@H]1CO2 95891457 HIXNGWSKFWETLY-HFTRVMKXSA-N 486.491 2.666 0 1 JFAF CO[C@H](CN(C)C(=O)C1CCOCC1)[C@H](C)CN(C(=O)Nc1ccc(F)cc1)[C@H](C)CO 95899168 OIIKGOKDOCINHJ-CBGDNZLLSA-N 453.555 2.577 0 1 JFAF CC[C@@H](NC(=O)N1CC(=O)NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)C(=O)Nc1ccccc1 96272335 XSMQRALGAFFZSD-VQIMIIECSA-N 486.956 2.593 0 1 JFAF CN(C)C(=O)C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1 149109519 GIYOENVVCBLRNN-UHFFFAOYSA-N 478.519 2.508 0 1 JFAF CC(C)=CCN1C([C@H]2CC[C@H]3NCC[C@@H]23)=N[C@H]2[C@H]1C(=O)N(CC(=O)c1ccccc1)C(=O)N2C 169369751 IGPMAWDBGXRVEJ-MJRVOHGCSA-N 463.582 2.526 0 1 JFAF CCN(CC)c1ccc(-c2nn(C(=O)CCN3CCOCC3)c(=O)c3ccccc23)c(O)c1 587667949 WPZQYCCDNJXYMI-UHFFFAOYSA-N 450.539 2.978 0 1 JFAF CCOC(=O)[C@@]1(c2cccnc2F)c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963150174 QRAIQJFGLPIUEA-ZUOKHONESA-N 451.476 2.730 0 1 JFAF COc1ccc(CCN2c3nc(N4C[C@@H]5C[C@H]4CO5)cc(=O)n3C[C@@]2(C)C(F)(F)F)cc1 1772632528 RIOVRVDUHFXRLW-WJPUGNRLSA-N 450.461 2.613 0 1 JFAF Cc1cc(S(=O)(=O)NCC2(C(=O)NC3[C@H]4CC5C[C@H]3CC(C(N)=O)(C5)C4)CC2)c(F)cc1Cl 1772646762 IKVUPBHDQOFJPK-PIMQHPCXSA-N 498.020 2.642 0 1 JFAF COc1cc([C@H](c2cc(OC)c3c(c2)OCO3)[C@@H]2CO[C@@H](O)[C@H]2COC(C)=O)cc(OC)c1OC 2356689759 XQRMLHXAJPOICH-XRGTVHPRSA-N 490.505 2.726 0 1 JFAF CC1=C(C(=O)N(C)C)C[C@@H](CC(=O)NCCCCc2ccccc2)C(=O)N1CCCN1CCCC1=O 61920974 DWCLFTJPQRSCLI-QHCPKHFHSA-N 496.652 2.739 0 3 JFAF CCOc1cc(OCC)cc(C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)NCc2ccccn2)c1 198622027 CXAQYHREUQHDNG-ZEQRLZLVSA-N 494.592 2.791 0 3 JFAF Cc1cccc(-c2ncc(N)c(=O)n2CC(=O)N[C@@H](Cc2ccccc2)C(=O)C(F)(F)F)c1 1549963 XDTTYVCUSUPDCP-SFHVURJKSA-N 458.440 2.660 0 1 JFAF CCCCNc1nc2c(s1)C[C@H]1[C@@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)NCCN(C)C 4222525 XMKCOFKAQJDZIO-LUDSIQSGSA-N 466.692 2.839 0 1 JFAF biogenic CCOC(=O)COc1c(OC)cc([C@@H]2C3=C(COC3=O)Oc3cc4c(cc32)OCO4)cc1OC 6002782 ZQLPEODKGJVWDK-NRFANRHFSA-N 470.430 2.710 0 1 JFAF COC(=O)CCN(C(=O)N1CCOCC1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 13682646 JWLPYRVSIKYJQV-UHFFFAOYSA-N 458.355 2.821 0 1 JFAF Cc1ccc2[nH]c(CNC(=O)c3ccc4c(c3)CN(Cc3ccccc3)C(=O)[C@H](CC(=O)O)N4)nc2n1 28103566 VGIVAILUJIKYAT-QFIPXVFZSA-N 498.543 2.994 0 1 JFAF CCNC(=O)C(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](NC(=O)CC[C@H]1CCCS1)C(C)C 28562810 QJRKPBANLPTRSM-DYXWJJEUSA-N 496.073 2.889 0 1 JFAF COc1cc(N2CC[C@H](N(C)C)C2)c2[nH]c(C(=O)Nc3ccc(N4CCOCC4)cc3)cc(=O)c2c1 28642257 CYIRKLFDCHLBJQ-FQEVSTJZSA-N 491.592 2.766 0 1 JFAF CN(C)CCCNC(=O)c1ccc(C(=O)Nc2cccc(NC(=O)CCCN(C)C)c2)cc1 29241704 RJDAKNCXXFZXGY-UHFFFAOYSA-N 453.587 2.901 0 1 JFAF CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2c(C)cc(C)cc2C1=O 82165355 OSBWJRYYXLSXFT-RDPSFJRHSA-N 472.630 2.731 0 1 JFAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@@H](C)N(C(C)=O)C[C@H]1C 95689073 XSWCXHAXMDYWQG-HLFMIMNKSA-N 472.542 2.588 0 1 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@@H]1CN(C)C(=O)C1CC1 95701558 BPYSZJNFGVGAPK-XCGNWRKASA-N 455.530 2.976 0 1 JFAF C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c1cccs1)O2 95702829 GKXBEJMJFYANPG-DZVHPYDYSA-N 479.624 2.717 0 1 JFAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c1ccc(F)cc1)O2 95702958 SCAIVNUIPZWANK-ZMVFXSKFSA-N 491.585 2.795 0 1 JFAF C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c1ccccc1)O2 95703085 QTAVZODTPXRUHS-XYDUAPFBSA-N 473.595 2.656 0 1 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(Br)cnc2O[C@@H]1CN(C)C(=O)c1ccc(F)cc1 95732053 WRXISDPBFZAALF-PJIJBLCYSA-N 494.361 2.976 0 1 JFAF COC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3C(=O)N2C)O1 95893190 QOIMCQVGUSYUFV-PBEJRMEISA-N 492.525 2.570 0 1 JFAF COc1ccc(NC(=O)Nc2ccc3c(c2)[C@H]2C[C@H](CC(=O)N(C)C)O[C@@H](CO)[C@H]2O3)cc1 95900381 RNEATWJSKJKSLU-YZBYQZESSA-N 455.511 2.812 0 1 JFAF Cc1ccccc1S(=O)(=O)N[C@H]1CC[C@@H](CCn2cc(-c3ccccc3)nn2)O[C@@H]1CO 95904904 UZPCPLFBEOJDPE-JAXLGGSGSA-N 456.568 2.531 0 1 JFAF O=C(CCN1CCCCC1)NCC[C@H]1CC[C@H](NC(=O)Nc2ccc(Cl)cc2)[C@H](CO)O1 95907036 KTWPDWKUELHYMU-HKBOAZHASA-N 467.010 2.752 0 1 JFAF C[C@H](CO)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc4cccnc4c3)c2)c2cnc(N)nc21 169707769 XXXTVPJRZBAEPZ-OAHLLOKOSA-N 481.516 2.922 0 1 JFAF C[C@@H]1CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cccc4F)nn23)C[C@@H](N)[C@H]1O 205343216 BHBIGGOODMPQTA-OLPMXTGOSA-N 451.481 2.957 0 1 JFAF O=C(c1ccc(Nc2nc3ccccc3n3nnnc23)cc1)N1CCN(c2cccnc2)CC1 205753076 ARWZMXSVUCOHTL-UHFFFAOYSA-N 451.494 2.774 0 1 JFAF O=C(O)CNC(=O)C1=C(O)CCN(Cc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)C1=O 208048887 OAYSSFWXQZDVKQ-UHFFFAOYSA-N 465.384 2.638 0 1 JFAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(Br)c(F)c3[nH]2)[C@@H](C)O)cc1 586937237 LJKJOWOGHSKLAQ-RFAUZJTJSA-N 458.309 2.874 0 1 JFAF Cc1ccc(S(=O)(=O)N(C(C)C)C2(C(=O)NC3[C@H]4CC5C[C@H]3CC(C(N)=O)(C5)C4)CC2)cc1F 653795687 WLNUQIJQIFJLGU-ZPPYBUHOSA-N 491.629 2.862 0 1 JFAF Cc1ccc([C@]2(c3cc(F)c(F)c(F)c3)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)nc1 963201984 HDJBOXMDPSAHJG-LLJLJFOGSA-N 467.451 2.580 0 1 JFAF CNc1cc(F)c(S(=O)(=O)N2CCC(O)CC2)cc1C(=O)Nc1cc(F)c(F)c(F)c1 1857540992 JPIZJNFWSBNXNW-UHFFFAOYSA-N 461.437 2.682 0 1 JFAF COc1cccc(CC(=O)N[C@H]2CCC[C@@H](C(=O)NCc3cc(F)cc(F)c3)CC(=O)N(C)C2)c1 2356302076 LMIHBUGALSYKDI-KNQAVFIVSA-N 487.547 2.966 0 1 JFAF Cc1ccc(OCc2nnn(CC(=O)NS(=O)(=O)c3c(C)noc3C)c2-c2ccccc2)cc1 61898421 QMOQOJFPDPJOBT-UHFFFAOYSA-N 481.534 2.942 0 3 JFAF O=C(Nc1cccc(C(F)(F)F)c1)N[C@@H]1CO[C@@H]2[C@H]1OC[C@@H]2n1cc(-c2ccccn2)nn1 25426645 JCAHALAHYCRKQV-XWSJACJDSA-N 460.416 2.888 0 1 JFAF biogenic [O-][n+]1ccccc1C(F)(F)CNc1nccc2oc(Cc3ccccc3-n3cnnn3)nc12 28526872 FUBQFHITWDEUOJ-UHFFFAOYSA-N 450.409 2.627 0 1 JFAF COC(=O)c1ccc2c(c1)nc(N)n2CCCN(C)CCCn1c(N)nc2cc(C(=O)OC)ccc21 29405783 QWGFXZRDVYJNLQ-UHFFFAOYSA-N 493.568 2.536 0 1 JFAF C[C@@H](NC(=O)Cc1cccnc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1 29554655 NKJSFZDQEZUOJT-FQRUVTKNSA-N 497.599 2.697 0 1 JFAF CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCCCCCN 64513657 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COC(=O)C[C@@H]1N(C(=O)OC(C)(C)C)CC[C@]12N[C@@H](C(=O)O)Cc1c2cnc2ccccc12 963228214 NTVYLIGZWKRLCZ-YDIMBITNSA-N 455.511 2.602 0 1 JFAF Cc1nc2ccccc2nc1OC1CN([C@@H](C)c2nc(O)c3cnn(C4CCOCC4)c3n2)C1 1772655455 BPXQKWFPFLSVKO-HNNXBMFYSA-N 461.526 2.959 0 1 JFAF NCCCC[C@H](NC(=O)[C@H]1CC[C@H](CN)CC1)C(=O)NCOc1ccc(C(=O)c2ccccc2)cc1 1857567779 RPVFAFLZBISRJO-OPHFCASCSA-N 494.636 2.749 0 1 JFAF CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)OCc1ccc(OC)cc1)C(C)C)C(C)C 1857650317 SJDAHWCUSMYJFJ-ADNIJMRFSA-N 490.597 2.608 0 1 JFAF CC(=O)NCCN=c1nc(Oc2c(F)c(F)c(F)c(F)c2F)[nH]c(=NCc2cccc(F)c2)[nH]1 1857770888 MEBADMCUCSQNMJ-UHFFFAOYSA-N 486.376 2.502 0 1 JFAF COc1cc(OC)c2ccc(=O)oc2c1[C@H](CC(=O)N1CCOCC1)c1ccc2c(c1)OCO2 13661626 QGFNMPMOWDUFNA-QGZVFWFLSA-N 467.474 2.920 0 3 JFAF CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N3CCC[C@@H](C)C3)c21 2458885 VIFJFMFBAYDYRP-CYBMUJFWSA-N 457.390 2.780 0 1 JFAF CC[C@H](C(=O)NCCc1ccc(S(N)(=O)=O)cc1)n1nc(C)c2sc3ccccc3c2c1=O 9289293 PCLUSTSRJOQOPD-GOSISDBHSA-N 484.603 2.877 0 1 JFAF NS(=O)(=O)c1ccc(Nc2ccnc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)n2)cc1 13835320 BYXYWDVAUCLHPP-UHFFFAOYSA-N 459.356 2.815 0 1 JFAF CCN(CC)C(=O)[C@H](C)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O 14949938 GTCVDLXSZXKQCY-LIRRHRJNSA-N 451.976 2.629 0 1 JFAF CCC[C@H](N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)P(=O)(O)O 28254476 LGRFWMSHOJICKW-GBESFXJTSA-N 453.476 2.588 0 1 JFAF OC[C@H]1O[C@@H](n2cnc3c(NC45CCC(CC4)C[C@H]5c4ccc(Cl)cc4)ncnc32)[C@H](O)[C@@H]1O 38431966 GUCYEZIEFGFCRU-RGXXWUGYSA-N 485.972 2.620 0 1 JFAF CN1C(=O)[C@@H](OCc2ccc(C(=N)N)cc2)Oc2cc(C(=O)N(CC(=O)O)c3ccccc3)ccc21 40863871 VFLMZJNMYXEIDM-SANMLTNESA-N 488.500 2.600 0 1 JFAF COc1ccccc1Oc1ncccc1C(=O)NC[C@H](O)CN1CCN(c2ccccc2OC)CC1 40938461 ZMTWTVDZCXMHEU-FQEVSTJZSA-N 492.576 2.804 0 1 JFAF Cc1cccc2c1NC(=O)CN([C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)C2=O 82236130 PMAKMCIHQDVYOJ-WIYYLYMNSA-N 472.630 2.669 0 1 JFAF CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cc3ccccc3cc2C1=O 82237170 ZQSVJJSFROQLJJ-QHCPKHFHSA-N 466.582 2.631 0 1 JFAF COc1ccc(-c2ccc3c(c2)O[C@H](CN(C)C(C)=O)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 95708594 YVHLBRHYQCCGNE-YGKZAACZSA-N 476.595 2.609 0 1 JFAF COc1ccc(S(=O)(=O)Nc2cc3c(N[C@@H]4CC[C@@](C)(O)C4(C)C)c(C(N)=O)cnn3c2)cc1 146081742 XLIPWPDWZZSOPO-AUSIDOKSSA-N 487.582 2.594 0 1 JFAF Cc1cccc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2CCN(CC4CCOCC4)C[C@@H]2C)C3(C)C)n1 149491621 KCVIYNRWADYULU-SFHVURJKSA-N 495.628 2.969 0 1 JFAF CC1=C(N2C(=O)C3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C[C@@H]2C2CC2)COC1=O 206825377 HBXZNCNMXSMJSF-GGAORHGYSA-N 480.561 2.623 0 1 JFAF O=S(=O)(c1ccc2nc(O)cc(-c3nc4cc(Br)cnc4[nH]3)c2c1)N1CCOCC1 586957174 QEJFRSZAEBKYJK-UHFFFAOYSA-N 490.339 2.662 0 1 JFAF Oc1nc(O)c(I)c(-c2nc3cc(Br)c(F)cc3[nH]2)n1 587182454 PKGYKPOSWIADAE-UHFFFAOYSA-N 450.993 2.937 0 1 JFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2ccccc2S(=O)(=O)N(C)[C@H]1C(=O)Nc1ncc(C)s1 587412028 WWVXWXIVMJGVTB-REWPJTCUSA-N 498.586 2.844 0 1 JFAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]12C=C(CN1CCCCC1)OCC2=O 963136001 CUTUOQMYEMFWPC-AOMKIAJQSA-N 463.556 2.554 0 1 JFAF CN(Cc1cc(C[C@@H]2CNCC[C@H]2CC(=O)N2CCN(C3=CC=C[CH]N3)CC2)no1)c1ccccc1 2356855661 MYTVFZPHCUKCFI-XZOQPEGZSA-N 489.644 2.776 0 1 JFAF CC[C@H]1CCCCN1CCNS(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)CC2 2456203 PIPRZEXOBZIZMW-KRWDZBQOSA-N 458.422 2.901 0 1 JFAF COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1C=C[C@@H](n2cnc3c(N)ncnc32)C1)Oc1ccccc1 3637111 JQCWHQXHFADPTJ-ANLQSXMXSA-N 472.442 2.881 0 1 JFAF O=C(N[C@@H]1CN2CCC1CC2)c1cccc2[nH]c(CN3CCN(c4cccc5[nH]cnc45)CC3)nc12 13539250 ZSLVWSAZAFCDLY-JOCHJYFZSA-N 484.608 2.585 0 1 JFAF Nc1ncnc2c1ncn2C[C@]1(O)CC[C@H]2CN(C(c3ccccc3)c3ccccc3)CCN2C1 28238346 IMMMFPZJZSILPU-CUNXSJBXSA-N 469.593 2.709 0 1 JFAF O=C(NCc1cccnc1)c1nccnc1NCC(=O)N1CCC(Oc2ccccc2Cl)CC1 28704894 GMSIJCYNWRTVKP-UHFFFAOYSA-N 480.956 2.937 0 1 JFAF CNCCc1cn(C2=C(c3c[nH]c4ccc(C(=O)N(C)C)cc34)C(=O)NC2=O)c2ccccc12 29125414 OVLKYTLDYIZWPD-UHFFFAOYSA-N 455.518 2.611 0 1 JFAF CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2cnc(OC[C@H](O)CO)cn2)cc1Cl 38516239 VLNCSFSUMBLRSP-IAGOWNOFSA-N 498.001 2.568 0 1 JFAF O=C(CN1C[C@H](c2ccccc2)CC1=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1 49046294 RTSLMYXQERUVCS-NOZRDPDXSA-N 458.562 2.902 0 1 JFAF COC[C@H]1O[C@H](OCCc2ccccc2)[C@H](NCCN)[C@@H](OCc2ccc3ccccc3c2)[C@@H]1O 64415713 UGHKLNGSGPLSMU-FXGKLIOSSA-N 480.605 2.633 0 1 JFAF CCOC(=O)Cn1nc(Cc2ccc(Cl)cc2)n(-c2c(C)n(C)n(-c3ccccc3)c2=O)c1=O 64454162 BUFXQCWZOVTGLN-UHFFFAOYSA-N 481.940 2.639 0 1 JFAF CC(C)COC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)[C@@]1(C(C)C)CC[C@@H](N[C@H]2CCOC[C@@H]2F)C1 66098440 PYUPKKABUHNJMA-OVBHTQRZSA-N 453.599 2.976 0 1 JFAF CNC(=O)C(=O)[C@@H](CCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 82061170 JFUVDDQSKVGXKZ-YADHBBJMSA-N 467.566 2.760 0 1 JFAF CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CC(C)C 82235191 QHGHCCODLFAVBP-PKTZIBPZSA-N 472.630 2.893 0 1 JFAF CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1C(C)C 82237095 NMVZAELEBBIQCY-SFTDATJTSA-N 479.021 2.766 0 1 JFAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccncc3)cnc2O[C@@H]1CN(C)C(=O)c1ccncc1 95702479 CAVZYABTDLXFTB-YZZKKUAISA-N 475.549 2.531 0 1 JFAF CC(=O)N(C)C[C@H]1Oc2cc(-c3ccc(C)cc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 95708256 NBOZAYCFOMIYAT-IEGUWTFLSA-N 460.596 2.909 0 1 JFAF O=C(NCc1ccccn1)[C@H]1[C@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@@H]([C@@H]1CO)N2Cc1cccnc1 95881773 DPJGOJUVSBIVRD-ALLMYJPZSA-N 497.599 2.686 0 1 JFAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccncc2)O1)NCc1ccccc1Cl 95886437 ICFOLWILIFHXGX-RLBLXZPPSA-N 459.974 2.551 0 1 JFAF COC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)NCc4ccccc4)cc3C(=O)N2C)O1 95889305 XJNIXZUQUFHCMC-RCZSKKKRSA-N 467.522 2.952 0 1 JFAF O=C(CCN1CCCCC1)N[C@H]1C=C[C@@H](CC(=O)N2CCC(Cc3ccccc3)CC2)O[C@H]1CO 95907904 PEGQBIWEYUPTGG-GSDHBNRESA-N 483.653 2.535 0 1 JFAF COc1ccc2c(c1)C(=O)N(c1nc(C(=O)Nc3cnc(C)cc3N3CCNCC3)cs1)C2 96269593 ZYULPKVFAYVWGR-UHFFFAOYSA-N 464.551 2.677 0 1 JFAF COc1ccc(-n2nc(C(=O)N3CCN(c4ncccn4)CC3)cc2-c2ccc(Cl)cc2)nn1 96928776 NMEZMUVWDIQYNM-UHFFFAOYSA-N 476.928 2.744 0 1 JFAF O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3[C@@H]4CC[C@@H]3COC4)n2)cc1 101366688 WXUUCRLKXQMWRY-NHCUHLMSSA-N 488.552 2.782 0 1 JFAF O=C(c1nn(-c2cccc(Cn3cccn3)c2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1 112939141 YYUKUACLYZZLJP-UHFFFAOYSA-N 489.557 2.544 0 1 JFAF C[C@H](CO)Nc1cc(NS(=O)(=O)N2CCCCC2)nc(SCc2cccc(F)c2F)n1 113942497 ZYCHLELHVSMDDI-CYBMUJFWSA-N 473.571 2.982 0 1 JFAF O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@H]([C@@H]3COC(=O)N3)CC2)C1 149221864 UGWQDOISEYOIEA-CRFBAAHOSA-N 492.502 2.528 0 1 JFAF CC(C)(C)NC(=O)[C@H]1N(c2cccnc2)C(=O)[C@@H]2[C@@H](C(=O)Nc3ccccc3F)[C@]3(C)C=C[C@@]12O3 195390111 JSWKVDFMYAQIAI-MMEPBXMFSA-N 478.524 2.819 0 1 JFAF N#Cc1c(N)ncnc1N1CCC(c2nc(-c3ccc4[nH]ncc4c3)cn2CCN2CCC2)CC1 219092016 ULUQVPIBCGQLRE-UHFFFAOYSA-N 468.569 2.760 0 1 JFAF CCOC(=O)[C@H](OC(=O)c1cnn(C)c1)[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587768087 ZTIQIULRWHAUHW-MSIBFWPZSA-N 468.323 2.860 0 1 JFAF CC1=NNC(=O)C12CCN(c1c(Cl)cncc1-c1ccc3c(c1)CS(=O)(=O)N3C)CC2 653850853 YQYMAYUQUXDUNP-UHFFFAOYSA-N 459.959 2.774 0 1 JFAF O=C(C[C@@H]1C[C@@H]2O[C@H](CNCc3ccccc3C(F)(F)F)[C@H](O)[C@@H]2O1)NCc1ccc(F)cc1 2356288429 DGPISPHFCWTVEY-XSRIEOKSSA-N 482.474 2.926 0 1 JFAF C[C@@H]1C[C@@]23C[C@@H]4C(C)(C)[C@@]5(C[C@@]4(CN2C1=O)NC3=O)C(=O)Nc1c5ccc2c1C=CC(C)(C)O2 2356717392 QGPWJMZTCLHZLO-LODDVSECSA-N 461.562 2.986 0 1 JFAF CN1[C@H]2CCN(Cc3ccc(F)cc3)[C@@H]2C(=O)NC[C@H]1CCC(=O)N1CCc2ccccc21 2356863701 VHVLPSIMNNXDLU-VTZPFEBOSA-N 450.558 2.568 0 1 JFAF CC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)/C(=C/CO)[C@@H]2SC1 27088095 ZPOIMDCAWMDNMJ-KBXFHMSTSA-N 465.527 2.970 0 1 JFAF Cc1nc(Br)sc1C(=O)N[C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 29544969 JNVSGTAUVGPCEU-BMLIUANNSA-N 472.315 2.790 0 1 JFAF COc1cnc(-c2nccs2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12 33819943 BRLBAPOHKHCKNT-UHFFFAOYSA-N 475.530 2.862 0 1 JFAF CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(C(F)(F)F)cc2)C1)C(C)(C)C 82152192 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468.323 2.860 0 1 JFAF CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@H]1[C@H]1C[C@H]2C=C[C@@H]1C2 961956060 XRXMDPIUOOQFCT-SIGVZYARSA-N 473.573 2.632 0 1 JFAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@]2(N1)C(C(O)(O)C(F)(F)F)=COc1ccc(Cl)cc12 962899123 QJUXUGOLZQICPV-SCLBCKFNSA-N 459.779 2.841 0 1 JFAF COC(=O)[C@@H]1C[C@@]2(N[C@H](C(=O)O)Cc3cc(F)ccc32)c2cc(Br)ccc2O1 962900746 JJXSMVFAHMIJAZ-KNBMTAEXSA-N 450.260 2.755 0 1 JFAF Cc1sc2c(c1C)[C@@]1(CS(=O)(=O)N2C)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962955808 AAEFFUYPIDWZIQ-KZULUSFZSA-N 462.927 2.919 0 1 JFAF O=C1C[C@@H](c2ccc(C(F)(F)F)cc2)C[C@]2(C1)c1[nH]cnc1C[C@H]1C(=O)N3CCC[C@H]3C(=O)N12 963225991 WUJHMSZIUHPCEI-BUFVEUBRSA-N 472.467 2.919 0 1 JFAF CN1CCN(c2cc3c(cc2N2C(=O)c4cccc5cccc(c45)C2=O)n(C)c(=O)n3C)CC1 1772583908 UQJAUEXASXFSKA-UHFFFAOYSA-N 455.518 2.583 0 1 JFAF CCCn1c(O)nc2nc(-c3ccc(S(=O)(=O)N(C)CCc4ccccc4)cc3)[nH]c2c1=O 1857572387 BCZCSNHEMUCEIF-UHFFFAOYSA-N 467.551 2.765 0 1 JFAF 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O=C(Nc1ccc(-c2nc(N3C[C@@H]4CC[C@H](C3)O4)nc(N3C[C@@H]4CC[C@H](C3)O4)n2)cc1)NC1CC1 58523784 UITCJJGEVHFUFH-FXELSEDVSA-N 477.569 2.558 0 1 JFAF C[C@@H]1CN(S(=O)(=O)N[C@@]2(C(=O)O)[C@H](C)[C@@H]2c2ccccc2)CCN1c1ccc(Cl)cc1 71317302 STTHHFYKRNBSEX-AJYGTSELSA-N 463.987 2.942 0 1 JFAF COC(=O)Cn1c(=O)c(NCc2ccc(OC)cc2)c2n(c1=O)C[C@H](CC1CCCCC1)N2 82204641 VBMWRLKRUNCUNL-SFHVURJKSA-N 456.543 2.568 0 1 JFAF COc1cc(CCNc2ncc(C(=O)NCCCN3CCCC3=O)c(NC3CCCC3)n2)ccc1O 95595392 UGXYPTNALYTIOI-UHFFFAOYSA-N 496.612 2.942 0 1 JFAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(=O)CC)[C@H](C)CO2 95690758 WKMZWDZZZDEYCM-FVJLSDCUSA-N 462.591 2.961 0 1 JFAF Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C)O3)cc1 95860097 MORJAVSIEMSAIZ-IEGUWTFLSA-N 475.611 2.578 0 1 JFAF Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C)O2 95861571 TWUMLXAFJYWUKN-CKNLXJGOSA-N 459.547 2.717 0 1 JFAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2ccccc2F)O1)NCc1ccccc1F 95886114 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C[C@]1(F)CCN(c2nc(-c3cnc(N)c(OC(F)(F)F)c3)cc(N3C[C@@H]4C[C@H]3CO4)n2)C1 653778410 PGLKRUYLXJOPIV-JMERFSKESA-N 454.428 2.935 0 1 JFAF COc1cccc(-n2c(N)c([C@@H]3c4cccc(Br)c4CCN3C)c(O)nc2=O)c1 963282124 VRWSXIXIPFZLFZ-SFHVURJKSA-N 457.328 2.869 0 1 JFAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccc(F)cn2)C[C@@H]1c1cccc(F)c1F 1772577232 CKBRKZGAVYKSQO-GOSISDBHSA-N 453.486 2.714 0 1 JFAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2cnc(C3CC3)nc2)C[C@@H]1c1cccc(F)c1 1772597063 CVHACYPWHFVPOM-OAQYLSRUSA-N 458.559 2.708 0 1 JFAF O=C(NC1CCN(S(=O)(=O)c2ccc(CN3CCCC3)cc2)CC1)c1cc(C2CC2)on1 1857590144 YGTFRQFCQKCBAW-UHFFFAOYSA-N 458.584 2.731 0 1 JFAF C[C@H](CO)[C@@H](C)CC[C@H](C)[C@@H]1[C@H](O)[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356469161 CDEMGKFMWUZXGA-VHQHIOOCSA-N 482.702 2.714 0 1 JFAF CC(=O)N(C)[C@@H]1Cc2cn(c3ccccc23)C(=O)c2ccccc2NC(=O)[C@@H]2CCCN2C1=O 2356632102 VSOGHCWPRMMCAA-XZOQPEGZSA-N 458.518 2.662 0 1 JFAF COc1cccc(CO[C@@H]2C[C@H](C(=O)NCc3ccccc3OC)N(C(=O)c3cnccn3)C2)c1 784943 SDLZLAWKARRXKN-FYYLOGMGSA-N 476.533 2.610 0 1 JFAF CN(C)C[C@H](CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)N(O)C=O 13471937 YUAGFRRWRZNRHN-CQSZACIVSA-N 462.446 2.929 0 1 JFAF NC(=O)c1cc2c(Oc3ccc(/C=C/C(=O)NCCN4CCOCC4)cc3)cncc2s1 13864427 HKXYPZQSYGTMCA-ZZXKWVIFSA-N 452.536 2.649 0 1 JFAF O=C(N[C@H]1Cc2ccccc2N(C[C@@H](O)CO)C1=O)c1cc2sc(Cl)c(Cl)c2[nH]1 28818329 OZBWIUILLXYRCQ-PWSUYJOCSA-N 454.335 2.577 0 1 JFAF COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N2CCC(C3CCN(C)CC3)CC2)c(C)c1 34587790 UIAJWJKEMBCSHS-UHFFFAOYSA-N 495.686 2.530 0 1 JFAF COC(=O)C1=Cc2cc(OC)c(O)c(OC)c2[C@H](c2cc(OC)c(O)c(OC)c2)[C@H]1C(=O)OC 36413364 KBCZTZCGEJFBKI-HKUYNNGSSA-N 474.462 2.623 0 1 JFAF biogenic CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@@]2(C[C@@H](O)c3ccccc3O2)C1 38157277 VUJQUKGTKIHKSW-MVOZIGHISA-N 490.604 2.810 0 1 JFAF O=C(Cn1c(=O)n(-c2ccccn2)c2ccccc21)Nc1ccc2c(c1)C[C@]1(CCCNC1=O)C2 40866720 VWZIOWLDVZYZAC-MHZLTWQESA-N 467.529 2.821 0 1 JFAF COc1c(-c2ccc3c(c2)CC[C@@H]3NNS(C)(=O)=O)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C 59185426 LWUPFIBYTKEWJQ-NRFANRHFSA-N 498.605 2.540 0 1 JFAF CC(=O)N[C@H](Cc1ccc(OS(=O)(=O)c2cccc3c(N(C)C)cccc23)cc1)C(=O)O 70718955 POIJJWHFGGBDKV-HXUWFJFHSA-N 456.520 2.805 0 1 JFAF CCCCOCCCNC(=O)[C@H](CSCNC(C)=O)NC(=O)c1coc(-c2ccccc2C)n1 82071006 BSYWSLITGRWJJF-NRFANRHFSA-N 490.626 2.898 0 1 JFAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@H](CO)Cc2ccccc2)N(C(=O)Cc2ccccc2OC)C1 82198154 GTJNUOJLRNZIBB-VXNXHJTFSA-N 468.594 2.744 0 1 JFAF COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H](CO)Cc3ccccc3)N(C(=O)c3ccco3)C2)c1 82213776 BSWATUQXDJETFS-QPTUXGOLSA-N 478.545 2.808 0 1 JFAF CC[C@@H](C)[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(C)C 82236984 KGKSUYXBRLXDSP-TYCQWZJGSA-N 479.021 2.622 0 1 JFAF COc1cc([C@H]2Oc3cc(OC(CO)CO)c4c(c3C[C@H]2O)CCc2cc(O)ccc2-4)ccc1O 85568169 SYEVJHXQWGNDOR-AJTFRIOCSA-N 480.513 2.641 0 1 JFAF biogenic,in-vitro O=C(NCC[C@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)Nc1ccc(Cl)cc1 95665257 SOXWEHYVEMBZTM-YZGWKJHDSA-N 485.965 2.878 0 1 JFAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@@H]1CN(C)C(=O)CC1CC1 95711280 PYDXFEAQXKGGQJ-IUKKYPGJSA-N 487.622 2.776 0 1 JFAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(Cc1cccnc1)CC31CN(C(=O)c2cccnc2)C1 95867900 FXFGNFJWRDZQPC-XMMPIXPASA-N 483.572 2.920 0 1 JFAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccc(F)cc2)O1)NC1Cc2ccccc2C1 95885668 GYEWYSJKVPWBAD-JBXUNAHCSA-N 497.567 2.641 0 1 JFAF O=C(Nc1ccccc1)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCOCC3)O[C@H](CO)[C@@H]1O2 95900122 RNBAWIKAFVORJX-USHXRURQSA-N 467.522 2.574 0 1 JFAF O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@H]2[C@@H](CO)O1)NCC1CC1 95901011 GLTVTIDBZPANQC-WPSJIRAHSA-N 480.517 2.578 0 1 JFAF COc1ccccc1-c1cn(CC[C@H]2CC[C@@H](NC(=O)c3ccccc3F)[C@H](CO)O2)nn1 95907628 ZFCRAKMHSLFHGS-LQNXUBFPSA-N 454.502 2.821 0 1 JFAF COc1cc(CNC(=O)[C@@]2(Cc3ccncc3)OC(=O)N(Cc3ccccc3)C2=O)cc(OC)c1 96273454 WRKFXAIHDNLNJI-AREMUKBSSA-N 475.501 2.876 0 1 JFAF CCOc1ccc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCCN2CCN(C)CC2)cc1 104186683 DJGRSHGJQVZDQW-ILBGXUMGSA-N 450.583 2.931 0 1 JFAF O=C(c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)N1CCN(CCOc2ccccc2)CC1 149036514 YJXNUURTHMISKA-UHFFFAOYSA-N 491.567 2.695 0 1 JFAF COc1ccc2c3c1O[C@@H]1[C@]34CCN(C)[C@@H](C2)[C@]42C=C[C@@]1(OC)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12 195501529 HOPYOUDXKXJONB-GVQYBVDPSA-N 484.552 2.715 0 1 JFAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NCC(=O)N(C)C)no2)cc1C(N)=O 202702531 SNZPZMRDWSNHMH-FQEVSTJZSA-N 463.538 2.955 0 1 JFAF Cc1ncc(-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)c(C)c1Br 586979140 HYQCSYSJZABPIU-UHFFFAOYSA-N 458.360 2.754 0 1 JFAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc([C@H]5CSCC(=O)N5)[nH]c4c3)cc2)CC1 587044312 ZSUODZPCJJWWMJ-JOCHJYFZSA-N 478.622 2.509 0 1 JFAF O=S(=O)(c1cc(Br)cc(-c2nc3ccc(CCO)cc3[nH]2)c1F)N1CCOCC1 587140287 XKGSHEAQNJGJFX-UHFFFAOYSA-N 484.347 2.687 0 1 JFAF COC(=O)c1cc(Cl)c2nc(-c3nn(CC(=O)O)cc3I)[nH]c2c1 587185570 LTWUXRLPJHOUCL-UHFFFAOYSA-N 460.615 2.556 0 1 JFAF CCOC(=O)[C@H]1N(C)S(=O)(=O)c2ccccc2[C@]12c1cccc(Br)c1CCN2C 963289672 QELDSKDZOJRHLW-TZIWHRDSSA-N 479.396 2.746 0 1 JFAF Cc1c(C(=O)N2CCC([C@@H](CCF)C(F)(F)F)CC2)cnn1-c1nc(=O)c2cccn2[nH]1 1857605941 YZBWAALXHGODLP-OAHLLOKOSA-N 454.428 2.907 0 1 JFAF CN1C(=O)S/C(=C\c2cc(OCc3cnc[nH]c3=N)c(O)c(F)c2Br)C1=O 1857616178 OBEGSNQHRINCIE-KMKOMSMNSA-N 455.265 2.741 0 1 JFAF C[C@@H](CC[C@@H](C)[C@H](C)CO)[C@@H]1[C@H](O)[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356555214 MFAGYYNGXJIORY-MGYZMTBRSA-N 482.702 2.714 0 1 JFAF COC(=O)[C@@H](CC1=C(SC)N(C)CN1C)NC(=O)c1c[nH]c2cc(Br)ccc12 2356817273 DJHYKPDZFJUGBO-OAHLLOKOSA-N 467.389 2.959 0 1 JFAF CC(=CC(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@](O)(CC=C[C@H](C)[C@@H](C)O)[C@H](O)C1=O 2356823771 GORQBTCDLGULNV-PHJZJKEYSA-N 498.613 2.704 0 1 JFAF Cc1cccc(CN2CCC(CNC(=O)CCNC(=O)Cn3ccc4ccccc4c3=O)CC2)c1 8680310 GYPHYWIBTUFINT-UHFFFAOYSA-N 474.605 2.845 0 3 JFAF CN1CCN(C(=O)C2=C[C@H](c3coc4ccccc4c3=O)C[C@H](OCc3ccc(CO)cc3)O2)CC1 13634806 DZTHNYFKSBMUAM-HFZDXXHNSA-N 490.556 2.990 0 3 JFAF CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(Cl)cc1)N1C(=O)CN(Cc3ccccc3)C(=O)[C@@]21C 15941131 PIRNLAUBBPBYJP-QTDDQOEGSA-N 465.937 2.646 0 3 JFAF CCN(CC)C(=O)C1=C(C)N(CCCN2CCCC2=O)C(=O)[C@H](CC(=O)NC2CCCCC2)C1 61922922 BRLIFMVEJMEEPM-FQEVSTJZSA-N 474.646 2.829 0 3 JFAF CCCCn1nnnc1[C@@H](c1ccc(OC)cc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1 72142469 TVZNKZDVSVYEAT-HSZRJFAPSA-N 475.597 3.000 0 3 JFAF COc1ccc(Cn2ccc(C)c(NC(=O)[C@@H](Cc3ccc(CC(=O)O)cc3)NC(C)=O)c2=O)cc1 26478637 XBYUDNSCEDCXFW-HSZRJFAPSA-N 491.544 2.527 0 1 JFAF CN1CCc2c(sc3ncn(CCN4CCN(c5cccc6ccncc56)CC4)c(=O)c23)C1 28564410 MPEPNFOQCGMXGQ-UHFFFAOYSA-N 460.607 2.816 0 1 JFAF CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@@]2(C[C@H](O)c3ccccc3O2)C1 38157275 VUJQUKGTKIHKSW-AWVRMFGXSA-N 490.604 2.810 0 1 JFAF COc1ccc(OC)c([C@@H](O)CNc2ccc(CCNC[C@@H](O)c3ccc(O)c(CO)c3)cc2)c1 73240792 QXLWOMTXBUKAES-FTJBHMTQSA-N 482.577 2.913 0 1 JFAF CO[C@@H]1CN(Cc2ccc(C(F)(F)F)cc2)CC[C@@H]1N(C)C(=O)Cc1ccc(-n2cnnn2)cc1 84615430 MTJFPNPDPMDLQJ-FCHUYYIVSA-N 488.514 2.972 0 1 JFAF CC(=O)N(C)C[C@@H]1Oc2cc(-c3ccccc3F)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C 95716699 SDOMFDXLDQXUOF-MCFFVMPBSA-N 464.559 2.740 0 1 JFAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)c1ccccn1)CC31CCN(C(C)=O)CC1 95868399 MNPLYOXKXLDJAV-QFIPXVFZSA-N 462.550 2.651 0 1 JFAF CN(C)C(=O)[C@@H]1CCCN1C(=O)c1cc(Nc2ncc3cnn([C@H]4C[C@@H]5C[C@@H]5C4)c3n2)cn1C 101500486 ZZFGCFQOWNBGHP-QXGSTGNESA-N 462.558 2.572 0 1 JFAF COc1cccc(NC(=O)CSCn2[nH]nc3c(=O)nc(Cc4ccc(F)cc4)nc2-3)c1 136886013 FBEUVZPMDGJVRC-UHFFFAOYSA-N 454.487 2.534 0 1 JFAF CC(C)c1csc2nc(N3CC[C@H](C(N)=O)C3)nc(N3CCC(CN(C)[C@H]4CCN(C)C4)CC3)c12 146473498 LYWQCCUQKFPMDO-PMACEKPBSA-N 499.729 2.979 0 1 JFAF O=C(OC1CCN(C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1)c1ccccc1F 201995932 YEEJCGCDGLIBAQ-QHCPKHFHSA-N 460.456 2.905 0 1 JFAF CN(C)C(=O)c1cc2cnc(Nc3ccc(N4C[C@@H]5CNC[C@H]5CC4=O)cn3)nc2n1C1CCCC1 205543246 PXFIUPLVBBAUKD-AEFFLSMTSA-N 488.596 2.959 0 1 JFAF NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)c1cc([C@@H](O)c2ccccn2)c[nH]1 209408257 JUMGYEZKSKIDGX-FCHUYYIVSA-N 467.957 2.525 0 1 JFAF CNC(=O)c1ccc(N2C=C[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1 263620238 AJYGFYXIRNIYPA-KGXGESDWSA-N 455.920 2.719 0 1 JFAF in-vitro C[C@@H](CF)OC(=O)N1CCC(O[C@H]2CC[C@H](Oc3cnc(S(C)(=O)=O)cn3)CC2)CC1 473106452 XHHSPXXIRLGGBF-JYJNAYRXSA-N 459.540 2.546 0 1 JFAF C[C@@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4ccc(S(=O)(=O)N5CCOCC5)cc4[nH]3)cc2N1 587122238 AUJGPXZPTBOZKC-BZNIZROVSA-N 470.477 2.755 0 1 JFAF Cc1ccc(S(=O)(=O)N(C)C(C)(C)C(=O)NC2[C@H]3CC4C[C@H]2CC(C(N)=O)(C4)C3)cc1Cl 653786063 HCKLBGIRYJYOLA-PULRJNIHSA-N 482.046 2.844 0 1 JFAF CC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3ncnc4ccc(F)cc34)cnc2N)CC1 1772585366 ZOLFIIXPYNTFPH-UHFFFAOYSA-N 473.516 2.773 0 1 JFAF COC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)nc1 1857606078 WSKVCCFDWHWMMP-CYBMUJFWSA-N 463.943 2.973 0 1 JFAF Cn1cncc1CNCCC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2 1857615893 AEJRYKVJBWDOIK-UHFFFAOYSA-N 453.597 2.917 0 1 JFAF NCCCCCCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1 22940202 USPZUAUJSPXMKM-UHFFFAOYSA-N 450.587 2.839 0 1 JFAF C[C@@H]1C[C@H]2[C@H]3CCC4=Cc5c(cnn5-c5cccnc5)C[C@@]4(C)[C@@H]3[C@@H](O)C[C@@]2(C)[C@@]1(O)C(=O)CO 27621779 SSBQUIPIWUTIFJ-MPSNGXFRSA-N 477.605 2.959 0 1 JFAF CCN(CC)CCN1C(=O)[C@@](O)(c2cccc(OC)c2)c2c1cc(C(N)=O)cc2C(F)(F)F 28341740 DZOVKPXJPXFSOO-JOCHJYFZSA-N 465.472 2.737 0 1 JFAF Cc1ccnc(N2CCC[C@@H](C(=O)NCCN3CCN(c4cc(Cl)ccc4C)CC3)C2)n1 65001348 CGNFJASVCMMZIA-HXUWFJFHSA-N 457.022 2.902 0 1 JFAF CC(C)(C)OC(=O)N1CCC(Oc2ncnc3c2ncn3-c2ccc(S(C)(=O)=O)cc2)CC1 71296622 BTYRTNRWQFWQNI-UHFFFAOYSA-N 473.555 2.997 0 1 JFAF O=C(N[C@H](COCc1ccccc1)C(=O)N1CCCNCC1)c1coc(-c2cccs2)n1 82086045 IJWLONOZPOVSOY-LJQANCHMSA-N 454.552 2.540 0 1 JFAF CNC(=S)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 82172350 HHZUJBHNYRYCJM-FQEVSTJZSA-N 490.670 2.874 0 1 JFAF CNC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 82173459 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COC(=O)[C@]12CN(C)C[C@@](C(=O)OC)(C1=O)[C@H](c1cccc(C)c1)N(C)[C@H]2c1cccc(C)c1 100864359 AVWRCQVFTFTWCN-XQVMISGQSA-N 464.562 2.865 0 1 JFAF C/C=C/C=C/C(=O)N[C@@H](CC(=O)N[C@H](C(=O)[C@@H]1C(=O)N(C2CC2)C(=O)[C@H]1C)C(C)C)c1ccccc1 101007782 UQAVKBGHUQZMQN-CZGFUPOESA-N 493.604 2.860 0 1 JFAF COc1ccc(N2C[C@@H](COc3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)OC2=O)cc1 103254678 OQKMPCHIBADXST-OALUTQOASA-N 473.457 2.700 0 1 JFAF O=C(NC[C@H]1CN(c2ccc(N3CC[C@@H](C(=O)O)CC3=O)cc2)C(=O)O1)c1ccc(Cl)s1 103299912 DKZVDNUNOWIRLO-DOMZBBRYSA-N 477.926 2.984 0 1 JFAF CCNC(=O)C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1 149182208 LTFZAEGSTMTPGB-UHFFFAOYSA-N 478.519 2.556 0 1 JFAF CNC(=O)CS(=O)(=O)N[C@H]1CCc2c(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)cccc21 202711023 PPODUXSCHVKELC-FQEVSTJZSA-N 495.561 2.715 0 1 JFAF CNCc1c(-c2cc3cc(C)cc(OC)c3s2)c2c(N)ncnn2c1CN1CCNCC1 220392220 GEKQPARVOXSQNS-UHFFFAOYSA-N 451.600 2.635 0 1 JFAF Cc1ccc(NC(=O)c2ccnc(S(C)(=O)=O)c2)cc1-c1ccnc(N2CCOCC2)c1 220623505 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O=C(Nc1ccc(F)cc1)N1CC2(C1)CN(C(=O)c1ccc(Cl)cc1)C[C@H]1COCCN12 2356288998 NVFOBEVEWRWXLN-FQEVSTJZSA-N 458.921 2.922 0 1 JFAF CNC[C@@H]1CCN(C(=N)NC)C[C@]12[C@H]1CC[C@@H](C)[C@@]23C[C@](O)(COC2CCCC2)C(C(=O)O)=C3C1 2356851875 QKXSKKZSUJMBIU-MUMDNNPVSA-N 488.673 2.580 0 1 JFAF Cc1[nH]c2ccccc2c1C(=O)COC(=O)[C@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1 2664600 XJNXQMQRAIZMCS-HNAYVOBHSA-N 476.938 2.680 0 3 JFAF Nc1nc(NC[C@@H]2CC[C@@H]3CN(c4cc(F)cc(F)c4)CCN3C2)nc2nc(-c3ccco3)nn12 13585879 UHIOPNXEQKHQDI-WMLDXEAASA-N 481.511 2.652 0 1 JFAF COc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)Nc2ncccn2)cc1Cl 38381620 YQGLPDVRIJHVFF-HNNXBMFYSA-N 469.933 2.754 0 1 JFAF N[C@@H](CC(=O)N1CCN2C(=O)N(c3ccc(F)cc3)C[C@@H]2C1)Cc1cc(F)c(F)cc1F 64447679 DKLCDWTWNAQMCF-WBVHZDCISA-N 450.436 2.656 0 1 JFAF CC[C@@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1cccs1)CC3 82196400 GUPFDKWGTQBIEJ-INIZCTEOSA-N 497.621 2.793 0 1 JFAF C[C@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1C)CC(C)(C)C 82235325 NWSBZKDPWSPWBD-WOIUINJBSA-N 472.630 2.749 0 1 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2O[C@H]1CN(C)C 95856829 DAASAZQYGRCLHA-ZOCZFRKYSA-N 496.029 2.923 0 1 JFAF O=C(C[C@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@H](CO)O1)NCc1cccc(F)c1 95899572 HUTRWYVIXGVVTH-GRTAZNFBSA-N 498.551 2.892 0 1 JFAF O=C(Nc1ccccc1)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCOCC3)O[C@@H](CO)[C@H]1O2 95900121 RNBAWIKAFVORJX-NROSNUSPSA-N 467.522 2.574 0 1 JFAF COc1ccc(NC(=O)Nc2ccc3c(c2)[C@H]2C[C@H](CC(=O)N(C)C)O[C@H](CO)[C@H]2O3)cc1 95900388 RNEATWJSKJKSLU-LHWDRQQYSA-N 455.511 2.812 0 1 JFAF COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N[C@@H](C)c3ccccc3)O[C@H](CO)[C@@H]1O2 95902070 ALLGXHRZPBERLG-WTCIDABWSA-N 454.523 2.533 0 1 JFAF COc1ccccc1N1CCN(CCCCN2C(=O)C[C@H](NC(=O)C[C@H]3C[C@H]4CC[C@H]3C4)C2=O)CC1 253639830 VDXRQLKUIDYFID-GPJHCHHRSA-N 496.652 2.667 0 1 JFAF O=C(NC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3OC[C@@H]12)Nc1ccc(Cl)cc1 299828923 XZLCRFXUQCXLRI-HKUYNNGSSA-N 472.885 2.611 0 1 JFAF CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4c(OC(F)(F)F)cccc4[nH]3)cc2)CC1 586956595 PBTWDZYXEPBBJH-UHFFFAOYSA-N 468.457 2.981 0 1 JFAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1n[nH]cc1I 587868221 XTTIABUZZLSDJQ-UHFFFAOYSA-N 463.157 2.989 0 1 JFAF CCOC(=O)[C@@]1(c2cccnc2F)c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963150170 QRAIQJFGLPIUEA-RNODOKPDSA-N 451.476 2.730 0 1 JFAF CCOC(=O)CC[C@]1(c2ccc(OC)c(OC)c2OC)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963510143 OQXHGBLYNYVBJQ-AVRWGWEMSA-N 473.522 2.912 0 1 JFAF COC(=O)[C@@H]1C[C@@H](c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4ccccc4)c(F)c3)c2)CN1 1772643823 KKNPPANKQKQKCX-YFXJRYMSSA-N 478.524 2.552 0 1 JFAF Cc1cnn(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@H]1SC(C)(C)[C@@H]2C(=O)O 2356698958 XRCKXULNIUSXFZ-WHCBVINPSA-N 469.350 2.733 0 1 JFAF CC1(C)CC[C@@]2(C1)[C@@H](O)C1=CC[C@@H]3[C@]4(C)C[C@H](O)C(=O)C(CO)(CO)[C@@H]4CC[C@]3(C)[C@]1(C)C[C@H]2O 2356751112 JHBHOQUCYCPBDF-LSKKBGOMSA-N 490.681 2.988 0 1 JFAF Cn1nc(C(C)(C)C)cc1C(=O)N1CCOC[C@H]1c1cc(C(=O)NCc2ccccc2)no1 205231356 ICWHJNDVDQVSRX-IBGZPJMESA-N 451.527 2.849 0 3 JFAF COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N[C@@H](C)CN(C)C)c(OC)c1 773035 XMUIODQTHMDNLY-IGUJJWBZSA-N 454.571 2.928 0 1 JFAF COc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4045466 GWBYYRLYDOTEJC-OEOAZWSVSA-N 450.539 2.590 0 1 JFAF COc1cccc(NC(=O)CN2CCCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1 13828480 IHWFAFCXDIUPTO-UHFFFAOYSA-N 482.400 2.793 0 1 JFAF COc1ccccc1N1CCN(C(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C=C[C@@H](C5)[C@H]4C3=O)c2)CC1 15895069 RNIBURLHTLBLFJ-ZJYDQZTPSA-N 457.530 2.969 0 1 JFAF COc1ccc([C@@H](Cc2ccccc2)NC[C@@H](O)Cc2ccc(O)c(NS(C)(=O)=O)c2)cc1O 28958087 BYUBXSXRLWKQOA-LEWJYISDSA-N 486.590 2.955 0 1 JFAF N[C@H](Cc1nc(-c2ccc(F)cn2)no1)C(=O)NC1=C(C(=O)O)C[C@@H](c2cc(F)cc(F)c2)CC1 49037428 HBYNOPHXXILWRU-APPDUMDISA-N 487.438 2.841 0 1 JFAF O=C(CN1C(=O)[C@H](Cc2ccccc2)N=C(c2ccccc2)c2ccccc21)N1CCNCC1 66097254 UZOCUFQUEIHUFR-DEOSSOPVSA-N 452.558 2.914 0 1 JFAF Cc1ccccc1-c1nc(C(=O)NCc2ccc(C(=O)NCCCN3CCN(C)CC3)cc2)co1 82069816 YXXHOVRICSMXEX-UHFFFAOYSA-N 475.593 2.947 0 1 JFAF O=C(NCC(=O)N1CCNCC1)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 82072191 FJPNHUSASKZDKB-UHFFFAOYSA-N 450.339 2.541 0 1 JFAF CCCCOCCCNC(=O)[C@@H]1C[C@@H](OCCCC)CN1C(=O)CN(C)C(=O)c1ccccc1 82199236 RQJRNQVYEFXYSZ-PKTZIBPZSA-N 475.630 2.868 0 1 JFAF O=C(NC1CCC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@H]2N1Cc1ccccn1 95665856 NKGFMKICJKLYEE-ULDOEVFSSA-N 488.563 2.882 0 1 JFAF N=C(N)Nc1cccc2c3c([nH]c12)[C@@H]1Oc2c(O)ccc4c2[C@@]12CCN(CC1CC1)[C@@H](C4)[C@]2(O)C3 100887066 UYFZXRFRBFUSKY-LTTQSNNQSA-N 471.561 2.878 0 1 JFAF O=C(N1CCCN(C2CCC2)CC1)N1CC[C@]2(CCCN(S(=O)(=O)c3ccccc3)C2)C1 103243082 BEHLUGJGFROTAE-XMMPIXPASA-N 460.644 2.843 0 1 JFAF CC1(C)OC[C@]2([C@@H](O)CC(=O)O)[C@@H]1CC(=O)[C@]1(C)[C@H]2CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]312 103542239 SZSLZBYOLTYIOE-LXDIIQTHSA-N 488.533 2.658 0 1 JFAF biogenic,in-vitro O=C(O[C@@H]1C[C@@H](n2cc(F)c(=O)[nH]c2=O)O[C@H]1CSC(=O)c1ccccc1)c1ccccc1 105090184 AFUDIJVTABHLBY-QYZOEREBSA-N 470.478 2.762 0 1 JFAF Cc1cccc(S(=O)(=O)N2CCOc3ccc(C(=O)Nc4nc(CC(=O)O)cs4)cc32)c1 114516098 ZBDRBXLUQSZHNA-UHFFFAOYSA-N 473.532 2.919 0 1 JFAF CC1CCN(C(=O)[C@@H](CCn2cccn2)NS(=O)(=O)c2cc(Cl)c(N)c(Cl)c2)CC1 115828780 CFQHZPAYYUFZES-QGZVFWFLSA-N 474.414 2.768 0 1 JFAF N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccc(C#N)cc3)CC2)C1 118802874 VQMJZRQFPBZMRK-UHFFFAOYSA-N 491.559 2.922 0 1 JFAF CC(C)(C)NC(=O)c1ccc(-c2cc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)s1 144892804 VNAPKWGBJGYPOB-ZSOIEALJSA-N 465.539 2.741 0 1 JFAF Cn1cc(S(=O)(=O)N[C@@H]2CC[C@@H](C(=O)N3CC[C@@]4(C)c5cccc(O)c5C[C@@H]3C4(C)C)C2)cn1 205484761 OOIIRHSHDUAKQH-URFREJRNSA-N 486.638 2.714 0 1 JFAF COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(CC(=O)N4CCC[C@H]4C(N)=O)CC3)cc12 226069569 BCZFIPWHOWKDOP-QFIPXVFZSA-N 477.540 2.943 0 1 JFAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N(C)C[C@H]4CCOC4)ncc3F)C2)cc1 261191453 ZJAJVRGCRSVFQB-YRISNDGFSA-N 457.550 2.943 0 1 JFAF CN1CCOc2c1cnn1c(-c3ccc4cc(F)cc(NCC5(F)CCNCC5)c4n3)nnc21 1857606764 FRVOCFJDZQHLPC-UHFFFAOYSA-N 466.496 2.811 0 1 JFAF O=C(O)C[C@H]1CCN(C(=O)c2ccco2)C[C@@H]1CCN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 2356304943 KZJZDTWOMCEQIT-ZRNYENFQSA-N 453.539 2.504 0 1 JFAF C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)Nc1ccc(C(=N)N)cc1)c1cccc(Br)c1 13489420 ZYWVMTMXQZPJRG-SJCJKPOMSA-N 490.358 2.965 0 1 JFAF Cc1oc2nc1C(=O)NCc1nc(cs1)C(=O)N[C@@H](C(C)C)c1nc(cs1)C(=O)N[C@@H]2C 14615668 CRISVSOALHAQCE-OTYXRUKQSA-N 474.568 2.758 0 1 JFAF biogenic COCCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(OC)c(OC)c2)C1=O 26771732 YGCIPLWABKQBDN-CJFMBICVSA-N 463.534 2.907 0 1 JFAF biogenic CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@H]3[C@H](Cl)CC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C 27434370 LMYWXWRDKLXOIX-QPQOHGCDSA-N 450.959 2.592 0 1 JFAF CC[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NC[C@H](O)c1ccccc1 34803090 CZZWUFZBGQIPTE-ZRBLBEILSA-N 497.592 2.641 0 1 JFAF in-vitro CC(C)CCC[C@H](C)[C@H]1CC[C@@H]([C@@H]2C[C@@H](O)[C@@H]3C[C@H](O)[C@@H](O)C[C@]3(CO)C2=O)[C@]1(C)CCO 73334498 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CN(C)c1cccc2c(S(=O)(=O)NCc3nc4ccc(S(=O)(=O)N(C)C)cc4[nH]3)cccc12 586943277 YGXZTYDTGVXZLC-UHFFFAOYSA-N 487.607 2.511 0 1 JFAF CS(=O)(=O)N1CCc2c(ccc(-c3nc4c(Br)cnc(Cl)c4[nH]3)c2N)C1 586954443 BLEGGZUOQHXOPJ-UHFFFAOYSA-N 456.753 2.941 0 1 JFAF CN(C)S(=O)(=O)c1cccc2nc(-c3cc(S(=O)(=O)N4CCC4)ccc3Cl)[nH]c12 586955731 URMIUFUJGNEOLD-UHFFFAOYSA-N 454.961 2.528 0 1 JFAF Cc1ccnc2c1CCN[C@]21CCC(=O)CN[C@H]1Cc1ccc(I)cc1 963083493 CMLYXUGEVSPYJS-FPOVZHCZSA-N 461.347 2.899 0 1 JFAF COc1cc(CCn2cnc3ccc(-c4ccccc4S(N)(=O)=O)cc3c2=O)cc(OC)c1 1857535059 PDTSNLALWOPJJY-UHFFFAOYSA-N 465.531 2.971 0 1 JFAF NC(=O)[C@H]1C(=O)Nc2c(cnn2Cc2ccc(Cl)cc2)[C@]12C(=O)Nc1ccc(Cl)cc12 1911571865 BTWJQGHDVJUYFO-KKSFZXQISA-N 456.289 2.530 0 1 JFAF COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21 2356761642 SULMLOVGLFJYEB-SALXWAHTSA-N 466.692 2.842 0 1 JFAF CCOC(=O)[C@]12CCCC=C1N(Cc1ccc3c(c1)OCO3)C(=O)[C@H](CC(=O)N1CCOCC1)C2 95602713 FVKDIQONFLRGRG-BCHFMIIMSA-N 484.549 2.630 0 3 JFAF Cn1nc(C(=O)N2CCCN(Cc3ccccc3F)C2)c2c1-c1ccccc1S(=O)(=O)C2 20488577 WYABQLLRXVMMNX-UHFFFAOYSA-N 454.527 2.819 0 1 JFAF COC(=O)CCCN1C(=O)c2cc(OC)c(OC)cc2[C@H]2C(=O)c3cc4c(cc3[C@H]21)OCO4 26498854 XMBKAYMVNNCIMA-FGZHOGPDSA-N 453.447 2.863 0 1 JFAF Nc1ccc(C(=O)N2CCc3cc(S(=O)(=O)N4C[C@@H](c5cccs5)NC4=O)ccc32)cc1 28456936 YXNNLTNWJBFEOJ-SFHVURJKSA-N 468.560 2.988 0 1 JFAF CC(C)C(=O)N1C(=O)C2(SCCS2)[C@@H]2[C@@H]1CCN2C(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C 29398746 YFEXRUXMULZKHN-XHSDSOJGSA-N 485.672 2.706 0 1 JFAF CCCCOC(=O)COC(=O)[C@H](CSCNC(C)=O)NC(=O)c1csc(-c2ccccc2)n1 82071188 UIVGLRJXAUPTBX-SFHVURJKSA-N 493.607 2.622 0 1 JFAF O=C(NC[C@@H]1CCCO1)[C@@H]1C[C@H](O)CN1c1nc(-c2cccc(Br)c2)cs1 82194328 WYDYKMZREADBMY-ZOBUZTSGSA-N 452.374 2.807 0 1 JFAF COc1ccc(CCCC(=O)N2C[C@@H](OCC3CCCCC3)C[C@H]2C(=O)NCCO)cc1OC 82210919 LIXVJFQPCFQZKK-VXKWHMMOSA-N 476.614 2.701 0 1 JFAF O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@@H](CO)O1)NC1CCCCC1 95899701 SKPVLLBPTIBHRK-FEGXGRLVSA-N 472.582 2.885 0 1 JFAF COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N[C@H](C)c3ccccc3)O[C@H](CO)[C@H]1O2 95902078 ALLGXHRZPBERLG-IFWXUIPSSA-N 454.523 2.533 0 1 JFAF COc1ccccc1NC(=O)N[C@@H]1CC[C@H](CCNS(=O)(=O)c2ccc(Cl)cc2)O[C@@H]1CO 95904944 GSAJLXJRPSGHOX-OZOXKJRCSA-N 498.001 2.747 0 1 JFAF CC(C)(CCCOCn1ccc(=O)[nH]c1=O)CS(=O)(=O)c1ccccc1Br 96172792 KSKWVSPLEIKCBB-UHFFFAOYSA-N 459.362 2.554 0 1 JFAF C[C@H](N[P@](=O)(Oc1ccccc1)O[C@H]1O[C@H](CO)[C@@H](O)C1(F)F)C(=O)OC1CCCCC1 96928036 KXKKXLASIXMZTN-ZQHUVQOOSA-N 479.413 2.758 0 1 JFAF C[C@H]1C=CC=C1C(=O)N1CCN(C(=O)NC2CCN(c3ccc(C(=O)N4CCCC4)cc3)CC2)CC1 169703274 WBBZBNDGTMIPPR-NRFANRHFSA-N 491.636 2.878 0 1 JFAF CCN(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCCNC4=O)n2)cc1 205099153 ORACZTDAWGVFIW-UHFFFAOYSA-N 451.552 2.709 0 1 JFAF CCC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2ccc(F)c(Cl)c2c(=O)n1-c1ccc(N)nc1 220880283 QUSLLZMFJFFFMU-AWEZNQCLSA-N 494.922 2.935 0 1 JFAF COC(=O)C(=O)C[C@@]1(c2cn(C)nc2C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587342881 QGIRBONZSABEOI-URXFXBBRSA-N 452.438 2.960 0 1 JFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(S(=O)(=O)NCCCO)cc2)N1 587843380 ZFOPRBMAZQTDLL-BLVKFPJESA-N 457.365 2.873 0 1 JFAF CN1CCC[C@H]1CCOc1ccc2c(c1)CCn1c-2cc(OC[C@H]2COc3ncccc3O2)nc1=O 653619331 ZGEQLTAYLMGLGZ-FPOVZHCZSA-N 490.560 2.943 0 1 JFAF CCCc1cn(CC(=O)Nc2ccc(Br)c(S(=O)(=O)N3CC[C@H](C)C3)c2)nn1 1857587255 VOAIHKPTNKHSGO-ZDUSSCGKSA-N 470.393 2.662 0 1 JFAF O=C(NCc1cccnc1)Nc1ccc(CNC(=O)c2ccc(CN3CCNCC3)cc2)cc1 1857639369 UPQVXXVUUYBILK-UHFFFAOYSA-N 458.566 2.739 0 1 JFAF COCCc1cc([C@@H]2C=C[C@]3(O)Cc4c(cc5oc(CO)cc(=O)c5c4O)O[C@]3(C)C2)ccc1N 2356321795 WQKHAGLEYMHYCF-TZPLSLOTSA-N 479.529 2.930 0 1 JFAF CO[C@@H]1C=C[C@](C)(O)[C@H](SC[C@H](NC(C)=O)C(=O)O)CC(=O)O[C@H](C)[C@@H](C)CCC=C1C 2356466721 QOVSNKZSGKQJRI-QIZXDNFNSA-N 471.616 2.698 0 1 JFAF C[C@@H]1C[C@@]23C[C@H]4C(C)(C)[C@]5(C[C@@]4(CN2[C@@H]1O)N(C)C3=O)C(=O)Nc1c5ccc2c1C(=O)CC(C)(C)O2 2356786519 AVHXMWTYIVAUTD-CKMWEWJZSA-N 493.604 2.680 0 1 JFAF COc1ccc(OC)c(CCNC(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C(=O)c2cnccn2)c1 788711 RWPIXDNSMRLVNC-VWNXMTODSA-N 490.560 2.653 0 1 JFAF CC(C)C[C@H](NC(=O)[C@H]1C[C@@H](NC(=O)Nc2ccc(F)cc2F)CN1C(=O)CC(C)(C)C)C(N)=O 25177115 DSMGILTYYJJWTG-AYOQOUSVSA-N 495.571 2.508 0 1 JFAF biogenic COc1cc(-n2cc[nH]c2=O)ccc1OCCCOc1ccc(-n2cc[nH]c2=O)cc1OC 27517494 YMPUWMUPINILOQ-UHFFFAOYSA-N 452.467 2.510 0 1 JFAF CO[C@@H]1COC(=O)C/C=C/[C@@H](C)COC(=O)[C@H](COCc2ccccc2)NC(=O)C/C=C/[C@H]1C 33943441 JSXOJVOJOLBUFP-XLKPYAPHSA-N 473.566 2.968 0 1 JFAF CCNS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCOCC1)CC2 82157066 JNRJINSDQQDNSH-UHFFFAOYSA-N 488.654 2.753 0 1 JFAF COCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@@H]1C 95679925 DPXQKSZBFMAGAY-AXHZCLLHSA-N 497.592 2.918 0 1 JFAF CCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H]1C 95688865 RPMIXOPEMBQBTD-FVJLSDCUSA-N 462.591 2.959 0 1 JFAF CCC(=O)N1CC2(C1)CN(Cc1ccc3c(c1)OCO3)[C@@H](CO)c1c2c2ccc(OC)cc2n1C 95868889 YZYYBRTWWYGSTE-NRFANRHFSA-N 477.561 2.955 0 1 JFAF Cc1noc(C)c1NC(=O)N1C[C@H](O)COC[C@@H]2O[C@H](CC(=O)NCC3CCCCC3)CC[C@H]21 95884788 ZRMRXWRKIVBTIW-BURNTYAHSA-N 478.590 2.519 0 1 JFAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccccc2F)O1)NCc1ccc(Cl)cc1 95885574 WKBITZJDPTXERT-DHNNRRLOSA-N 490.959 2.935 0 1 JFAF CNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Nc4ccccc4OC)cc3C(=O)N2C)O1 95891824 BQRYVLDBBPBJAZ-GTCCEBARSA-N 482.537 2.856 0 1 JFAF O=S(=O)(c1ccccc1)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2Cc1ccc2c(c1)OCO2 95893407 LSXOOOLAVAMWIZ-RQTOMXEWSA-N 464.543 2.953 0 1 JFAF O=C(NCCCN1CCOCC1)c1cc2cc(Br)cc(Br)c2oc1=O 169337293 JTUWLJUHILAUBB-UHFFFAOYSA-N 474.149 2.770 0 1 JFAF Cn1cc(-c2ncccc2NC(=O)N2CCn3c(c(O)n([C@H]4C[C@@H]4c4ccccc4)c3=O)C2)cn1 169724938 RSFNIUXTPHPQFA-QUCCMNQESA-N 471.521 2.927 0 1 JFAF NC(=O)CNS(=O)(=O)c1cccc(-c2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)c1 586934896 AFAORGUUEZIHFY-UHFFFAOYSA-N 493.261 2.655 0 1 JFAF N=c1cc[nH]cc1-c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 587249077 GKBJKTPZQKJICK-UHFFFAOYSA-N 452.457 2.960 0 1 JFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(S(=O)(=O)NCC(=O)O)cc2)N1 587839827 ITLZFBAPZMFKRU-WLRWDXFRSA-N 471.348 2.749 0 1 JFAF CC[C@]1([C@H](C(=O)OC)C(C)C)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1 963685746 HXGFFXSLJUYOIQ-RNLGNXJRSA-N 482.577 2.851 0 1 JFAF C[C@@H](C(=O)NCC(F)F)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(C)O)c3F)C2)cc1 1772643292 MCYCCNCSXIKAAP-RHSMWYFYSA-N 482.503 2.908 0 1 JFAF Cc1nc(CNCCC(=O)Nc2sc3c(c2-c2nc4cnccc4s2)CCNC3)no1 1857582491 DCMHXJLXARRFLL-UHFFFAOYSA-N 455.569 2.875 0 1 JFAF COC(=O)c1c2ccoc3c-2c2c1C(=O)[C@@]1(O)C[C@@]4(CC(C)=O)N(C[C@@H]1C)C[C@H](CC3)[C@]24C 2356426555 FEMMUEBHMHVLHN-OPBIODNTSA-N 451.519 2.992 0 1 JFAF CC[C@H](C)[C@H](C(=O)N[C@@H]1C(=O)N[C@H](C(C)C)C(=O)NC=Cc2ccc(cc2)O[C@H]1C(C)C)N(C)C 2356675487 XRIQPLRHCLACFW-RABNCREUSA-N 486.657 2.792 0 1 JFAF CCOC(=O)[C@@]1(Cc2ccc3c(c2)C[C@@H](C(C)(C)O)O3)OC(=O)C(O)=C1c1ccc(O)cc1 2356804366 ABYAULJWLMVPPE-DFBJGRDBSA-N 454.475 2.837 0 1 JFAF c1ccc(Sc2nnnn2[C@H]2CO[C@@H]3[C@H]2OC[C@H]3n2nnnc2Sc2ccccc2)cc1 2356827009 HMOWGLTXWBMUCP-MHORFTMASA-N 466.552 2.542 0 1 JFAF COC(=O)c1ccc(-c2ccco2)n1CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 20489540 CNWNIJSQWDTBRH-UHFFFAOYSA-N 451.479 2.608 0 1 JFAF CN(C(=O)OC(C)(C)C)C1=C(O)[C@@](CCc2ccccc2)(C(=O)NC[C@H]2CCCO2)OC1=O 26833267 RNLQUXRYOYWDMA-OSPHWJPCSA-N 460.527 2.847 0 1 JFAF CN1C(=O)[C@]23C[C@H]4C(C)(C)[C@]5(C[C@@]41CN2CC[C@@]3(C)O)C(=O)Nc1c5ccc2c1OC=CC(C)(C)O2 27639823 UVZZDDLIOJPDKX-MOFPPOHYSA-N 493.604 2.796 0 1 JFAF O=C(COc1ccc(OCCNC[C@@H](O)COc2ccccc2)cc1)NCc1ccccc1 29475333 JVERRHQZUJMNTA-JOCHJYFZSA-N 450.535 2.790 0 1 JFAF COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCN(C)C[C@H]1C(N)=O 34799982 WKIVNYVECBOILW-SFHVURJKSA-N 458.925 2.776 0 1 JFAF O=C(O)c1ccc(OCCn2c(=O)on(CC(c3ccccc3)c3ccccc3)c2=O)cc1O 40762657 BIVZMQVLMQKFGX-UHFFFAOYSA-N 462.458 2.918 0 1 JFAF CC(=O)O[C@@]12C=C(C)[C@@H]([C@H](C)C1)[C@H]1C(=O)N(OCCCN3CCN(c4ccccc4F)CC3)C(=O)[C@@H]12 40914792 LUTVROQGKPPUEP-AUWCISTISA-N 499.583 2.788 0 1 JFAF COc1cc(OC)cc(-c2nc(C(=O)N3CCC[C@@H](C(=O)OCCOCCN(C)C)C3)cs2)c1 82081542 QNSDKABTWGNNKI-QGZVFWFLSA-N 491.610 2.801 0 1 JFAF COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)cc(C(N)=O)c1Cl 95583099 IVRCNMBAKTYCPM-UHFFFAOYSA-N 494.301 2.973 0 1 JFAF CC(C)NC(=O)NCC[C@H]1CC[C@H](NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@@H](CO)O1 95677659 URVFCIGKBRHLNA-AKIFATBCSA-N 491.610 2.763 0 1 JFAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@H](C)N(C(=O)C2CC2)C[C@H]1C 95689449 ZNOAHICTVVWKDV-SYJLOODJSA-N 498.580 2.978 0 1 JFAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccccc2)O1)N[C@@H]1CCN(Cc2ccccc2)C1 95885960 SNPRHMRNSNFAAR-QLHPUIKHSA-N 493.648 2.577 0 1 JFAF CNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4cccc(F)c4)cc3C(=O)N2C)O1 95888619 JQIQBPQYHBYCGZ-SLYNCCJLSA-N 455.486 2.595 0 1 JFAF O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccc2c(c1)OCO2 95900533 LBWAYGFZRYCTOK-AKNOZPSNSA-N 494.544 2.855 0 1 JFAF 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0 1 JFAF biogenic CCCCO[C@H]1C[C@H](C(=O)N2CC[C@H](NC(C)=O)C2)N(C(=O)c2c(-c3ccccc3)noc2C)C1 82199363 IBFATBCLHZOHJR-FDFHNCONSA-N 482.581 2.787 0 1 JFAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)Cc1cncnc1 95716013 FNMUPMBHEXPXEL-AXHZCLLHSA-N 486.638 2.945 0 1 JFAF C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)Cc1cccnc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O 95735008 JSQMQZOUAVKGAV-ICVBJYIRSA-N 487.622 2.584 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccncc2)Oc2c(NC(=O)C3CC3)cccc2C1=O 95833593 CIQLLJCJRZBCNS-STSQHVNTSA-N 466.582 2.782 0 1 JFAF CC1=CCC[C@@H]2[C@@]3(C)[C@@H](OC(=O)c4cccnc4)C[C@]4(COC(=O)C4)O[C@@]3(C)[C@@H](O)[C@H](O)[C@@]12C 96085600 DKZZSXIGMYMOLZ-AYADQQEJSA-N 471.550 2.576 0 1 JFAF in-vitro CC(=O)NCc1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)c1 139576681 ZJAXHPYJJBFPGA-ROUUACIJSA-N 476.581 2.778 0 1 JFAF COC(=O)c1ccc2nc(-c3ccccc3NS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c2n1 586950434 WCEZLYIOKRTGLR-UHFFFAOYSA-N 466.475 2.984 0 1 JFAF CC1(C)CC(=O)[C@@H](CC(=O)c2ccc(F)cc2)[C@]2(C1)c1[nH]cnc1C[C@H]1C(=O)N3CCC[C@H]3C(=O)N12 963210281 ZHDHRGJLHRBUQC-HGKCSKPZSA-N 492.551 2.780 0 1 JFAF C[C@@H](C(=O)NCCOc1ccc(S(N)(=O)=O)cc1)c1cccc(C(=O)c2ccccc2)c1 1857645579 GLOHXCOOYDYKOF-QGZVFWFLSA-N 452.532 2.864 0 1 JFAF CS(=O)(=O)c1nn(Cc2nc3cc(Cl)ccc3n2CC(F)(F)CO)c2cnccc12 1857749272 FXTQQQUWAMRVAE-UHFFFAOYSA-N 455.874 2.514 0 1 JFAF O=S(=O)(NCC1(COc2ccc(C(F)(F)F)cn2)C[C@@H](O)[C@H](O)C1)c1ccc(Cl)cc1 2356298460 DRZTWWDSDLPKCC-HZPDHXFCSA-N 480.892 2.613 0 1 JFAF CNCCOC(=O)C=C1CC[C@@H]2[C@@H]([C@@H]1C)[C@H](O)C[C@H]1[C@](C)(C(=O)OC)[C@@H](OC(C)=O)CC[C@]21C 2356398220 WRJOCQMOVOLQJC-DSJCRFOJSA-N 479.614 2.630 0 1 JFAF COCCOC(=O)N1CCC([C@@H](NS(=O)(=O)c2ccc(-c3ccccc3)cc2)C(=O)O)CC1 13863414 IMQVPVWXNJYVAS-OAQYLSRUSA-N 476.551 2.580 0 1 JFAF CC(C)c1nc(N(C)c2ncnn2C)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O 14978053 QAMJBKXUQQOLPQ-AQRBRUGDSA-N 484.532 2.902 0 1 JFAF CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@@H]1C(=O)OCc1cccc2cccnc12 38143034 SLQUYCZDVOIAKV-CQOQZXRMSA-N 491.569 2.904 0 1 JFAF N=C(N)NCCC[C@@H](NC(=O)Cc1cc2ccccc2[nH]1)C(=O)NCc1ccc(C(F)(F)F)cc1 38149863 NLLMFKLNLNOLBL-HXUWFJFHSA-N 488.514 2.794 0 1 JFAF COCCNC(=O)C[C@@H]1c2nc(Nc3cccnc3)sc2C[C@H]2[C@]1(C)CC[C@@H](O)[C@@]2(C)CO 43553706 DPTCCZDGKYJWIY-YMJLIAMPSA-N 474.627 2.850 0 1 JFAF biogenic CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cc(C(F)(F)F)cnn3)CC2)(C(C)C)C1 68251499 LRQMIWXNBZECDM-AWWSKVOZSA-N 499.578 2.732 0 1 JFAF investigational COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](C)C(=O)OCCN)cs1 82070709 YFQHOTTXMFWERO-INIZCTEOSA-N 497.577 2.820 0 1 JFAF COc1cc2nc(N(C)CCN(C)C(=O)c3cnccn3)nc(NCCCOC(C)C)c2cc1OC 82118183 ISBLUFDEIZLXNF-UHFFFAOYSA-N 497.600 2.872 0 1 JFAF CCCNC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)CC)ccc2OC[C@@H]1C 95680592 CKAKJURTXUVQQS-WWMYMODYSA-N 462.591 2.961 0 1 JFAF CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C(=O)Cc2cccnc2)C[C@H]1C 95691959 WEHQYIDEIBHSFW-GGUMNFRJSA-N 482.581 2.615 0 1 JFAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@@H]1CN(C)CC1CC1 95702354 GLPBKLWDLUWEIQ-PMAPCBKXSA-N 459.612 2.859 0 1 JFAF CCC(=O)N(C)C[C@H]1Oc2ncc(-c3ccc(C(=O)N(C)C)cc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95716944 HAXPRHJBDVNMKJ-PMAPCBKXSA-N 496.608 2.539 0 1 JFAF CO/C(O)=C1/C(C)=NC(=S)N[C@@H]1c1ccc(OCC(=O)N2C[C@@H](C)O[C@H](C)C2)c(OC)c1 102770733 MAQFZVHFCSHQMD-CLHLGRGRSA-N 463.556 2.516 0 1 JFAF O=C(C[C@H]1N[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@]12CCN(CC1CC1)[C@@H]3C5)Nc1ccccc1 103145057 SWOLLPHUVPCIOU-KEGCRRQOSA-N 487.600 2.696 0 1 JFAF CN(C)C(=O)c1cc2ccc(Nc3nccc(-c4cc(OC[C@H]5CNC(=O)C5)ccn4)n3)cc2n1C 144295960 FUTFFWSVZWVHGN-MRXNPFEDSA-N 485.548 2.991 0 1 JFAF O=C(O)c1ccc(C(F)(F)F)cc1-c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 587109442 PTDIOUWIHUEQJQ-UHFFFAOYSA-N 455.414 2.968 0 1 JFAF Cc1n[nH]c(C)c1S(=O)(=O)N1CCC2(CC1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587609867 WIOLTAHNSXRZHG-IBGZPJMESA-N 469.519 2.917 0 1 JFAF COc1ccnc(Cl)c1[C@@H]1N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21 963688115 QZASATMFSZEVLQ-CNNODRBYSA-N 481.936 2.865 0 1 JFAF O=C(Nc1cc(F)c(F)c(F)c1)c1cc(S(=O)(=O)N2CCC(O)CC2)cc2cc[nH]c12 1857591104 MVUVIQGPNPKUSW-UHFFFAOYSA-N 453.442 2.983 0 1 JFAF CN1CCN(c2ncc3nc(CCc4ccccc4)c(=O)n(CCc4ccccc4)c3n2)CC1 4238924 ZZVAYOCXKRUKNH-UHFFFAOYSA-N 454.578 2.966 0 1 JFAF CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccccn1 13759556 XOOLYFKEZMFYKD-SFTDATJTSA-N 468.554 2.503 0 1 JFAF CN(C(=O)OC(C)(C)C)C1=C(O)[C@](CCc2ccccc2)(C(=O)NC[C@H]2CCCO2)OC1=O 26833271 RNLQUXRYOYWDMA-MZNJEOGPSA-N 460.527 2.847 0 1 JFAF O=c1[nH]c2c(O)ccc(CCNCCCS(=O)(=O)NCCSCCc3ccccc3)c2s1 26958055 XBQSEEQOGGDRKW-UHFFFAOYSA-N 495.692 2.713 0 1 JFAF O=C(CCCC1CCCCC1)N[C@@H]1[C@H](O)[C@@H](n2cnc3c(NC4CCCC4)ncnc32)O[C@H]1CO 27209084 RHROUUGFKNZHJA-ACYIZFCASA-N 486.617 2.667 0 1 JFAF CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](C)N)C(=O)N[C@@H](C)c1ccccc1 27425901 QZPAQYPSRXIPQS-DRTRNHDVSA-N 491.636 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475.611 2.889 0 1 JFAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccc(F)cc2)O1)N1CCc2ccccc2C1 95885941 KNZMNGHBCOUWJQ-ASDGIDEWSA-N 468.569 2.910 0 1 JFAF Cc1ccccc1S(=O)(=O)N[C@@H]1CC[C@@H](CCn2cc(-c3ccccc3)nn2)O[C@H]1CO 95904902 UZPCPLFBEOJDPE-VWPQPMDRSA-N 456.568 2.531 0 1 JFAF COc1ccccc1NC(=O)N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(Cl)cc2)O[C@H]1CO 95904941 GSAJLXJRPSGHOX-SCWSEQNSSA-N 498.001 2.747 0 1 JFAF CC1CCN(C(=O)[C@H](CCn2cccc2C#N)NS(=O)(=O)c2ccc3[nH]ccc3c2)CC1 115086865 CGOUBPVACQVQHZ-QFIPXVFZSA-N 453.568 2.837 0 1 JFAF O=C(NC1CCCCC1)NS(=O)(=O)N1CCC(CCNC(=O)c2ccnc3ccccc23)CC1 169329609 VFXAEUPZXKVSHY-UHFFFAOYSA-N 487.626 2.943 0 1 JFAF COc1cc(C(=O)C(=O)N2[C@@H]3CCC[C@@H]2[C@@H]2c4ccccc4CCN2C3=O)cc(OC)c1OC 169361038 NTWYIYULRGRJGU-KNKQGSTJSA-N 464.518 2.784 0 1 JFAF COc1cc(OC)nc(OCCn2cc(NC(=O)c3ncoc3-c3cccc(F)c3)cn2)n1 201533213 CHXRFYCJWSQOIF-UHFFFAOYSA-N 454.418 2.816 0 1 JFAF COc1cc(/C=C\C(=O)N(CCCN)CCCCNC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O 221873366 KVWGMVKLGMSMQY-UQXQTEIVSA-N 497.592 2.915 0 1 JFAF CC(C)CN(CCc1ccccc1)S(=O)(=O)c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1 299830925 YXQTUZBZOIRWAM-UHFFFAOYSA-N 479.668 2.658 0 1 JFAF COc1cc2nc3c(O)n(CC(=O)N4CCN(C5CCCCC5)CC4)cnc-3c2cc1OC 618016343 KHFKUPOOZZYQBW-UHFFFAOYSA-N 453.543 2.736 0 1 JFAF CC(C)(C)OC(=O)N1C[C@@H]2CC3(C[C@H](C1)N2)N[C@H](C(=O)O)Cc1c(Cl)cc(F)c(F)c13 962973353 VYTPMIIKLGGVHI-IASCRYCSSA-N 457.905 2.784 0 1 JFAF Cc1cc(C2=NN(C[C@H]3CC(Br)=NO3)C(=O)Cc3cc4c(cc32)OCCO4)ccc1N 1772644664 YYXVQJJRUFHQSF-OAHLLOKOSA-N 485.338 2.983 0 1 JFAF CC(C)(C)c1cc(C(C)(C)C)cc(S(=O)(=O)NCc2ccc(C(=O)NCCNC(=N)N)cc2)c1 1857537201 ZVIIVTNOLDLQJY-UHFFFAOYSA-N 487.670 2.973 0 1 JFAF COc1ccc(C(=O)N2C[C@H]3COCCN3C3(C2)CN(C(=O)c2ccc(C(F)(F)F)cc2)C3)cc1 2356289211 RKXWEUOFRPVYLN-FQEVSTJZSA-N 489.494 2.765 0 1 JFAF COC(=O)c1ccc2nc(C[C@@H]3C[C@H](C(C)C)[C@@H](CNC(=O)COCC(=O)O)C=C3C)[nH]c2c1 2356316537 VKVIUKZLOUWBQX-IPMKNSEASA-N 471.554 2.964 0 1 JFAF CC(=C[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1)[C@@H]1OC(=O)C=CCCC=C[C@H](O)C[C@@H]1C 2356511501 JFGZTRUDLAEIRJ-WQQVWPJVSA-N 475.582 2.537 0 1 JFAF CC1=C[C@H](CNC(=O)c2cnccn2)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(C2=CC=C[CH]N2)CC1 2356853199 IBOTVJBRJVYVHA-ZRBLBEILSA-N 477.633 2.758 0 1 JFAF CN(C)S(=O)(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3ccccn3)CC2)C1 3986520 PTBYAHIQTXXDPH-UHFFFAOYSA-N 488.017 2.822 0 1 JFAF CC(C)Oc1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3C(=O)C2CC2)cc1 13527865 GBHJBOUYQXDQJT-IRNNPGBSSA-N 482.581 2.855 0 1 JFAF CCC[C@H](NC(=O)C1(NC(=O)N2CCN(C(C)(C)C)CC2)CCCCC1)C(=O)c1nnc(CC)o1 34358989 SAKGCFFMFYJMGE-SFHVURJKSA-N 490.649 2.928 0 1 JFAF Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@@H](C)C(N)=O)[nH]c3ccc(Br)cc23)c1 40891800 ZWDMOCLWOFLYJB-LBPRGKRZSA-N 478.368 2.984 0 1 JFAF COCCOc1cc2ncnc(Sc3nnc(NC(C)=O)s3)c2cc1OCCOC 84669866 MMTQIMCYUGPAGR-UHFFFAOYSA-N 451.530 2.641 0 1 JFAF C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)Cc1ccccc1C(F)(F)F 95818509 ZTOSEQHRKGCZOZ-SPEDKVCISA-N 497.562 2.953 0 1 JFAF CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)c3ccncc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95848022 KQKNLAIOLKLINJ-BSRJHKFKSA-N 497.596 2.604 0 1 JFAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1ccncc1)CC31CN(C(=O)Cc2ccncc2)C1 95865200 LRBCXVTYBRGTPC-DEOSSOPVSA-N 483.572 2.838 0 1 JFAF CO[C@@H](CN(C)C(=O)c1ccccc1F)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(F)cc1 95899212 PIEMZAFCKVBYBS-JLHGSKIFSA-N 484.565 2.760 0 1 JFAF Cc1ccccc1S(=O)(=O)N[C@@H]1CC[C@@H](CCn2cc(-c3ccccc3)nn2)O[C@@H]1CO 95904909 UZPCPLFBEOJDPE-TUNNFDKTSA-N 456.568 2.531 0 1 JFAF C[C@@H](CS(=O)(=O)CCCCCn1ccc(=O)[nH]c1=O)c1ccc(F)c(OCC2CC2)c1 96172743 KJUBELOJPUDOED-INIZCTEOSA-N 452.548 2.853 0 1 JFAF NC(=O)[C@@]12CC3C[C@@H](C1)[C@H](OC(=O)N1CC[C@@H](Nc4ccnc(C(F)(F)F)n4)C1)[C@H](C3)C2 101371223 ZFXRAWMPGVEBDT-KGAQUJJVSA-N 453.465 2.798 0 1 JFAF COc1c(C(C)(C)C)cc(-c2ccc[nH]c2=O)c2ncc(N3CC(CNS(C)(=O)=O)C3)cc12 103268725 YSAGZPDADGDEMT-UHFFFAOYSA-N 470.595 2.882 0 1 JFAF CC(C)=CCN1C([C@H]2CC[C@H]3NCC[C@@H]23)=N[C@@H]2[C@H]1C(=O)N(CC(=O)c1ccccc1)C(=O)N2C 169369750 IGPMAWDBGXRVEJ-KKYITRMCSA-N 463.582 2.526 0 1 JFAF COc1cc(/C=C/C(=O)O[C@@H]2C[C@H]3[C@@H](OC(=O)c4ccccc4)[C@@H](O)[C@@H](C2)N3C)cc(OC)c1OC 169369824 WAJCMVOJBHUQJX-MUDOVRRLSA-N 497.544 2.700 0 1 JFAF O=C(Cc1ccc(Cl)cc1)Nc1cncc(C(=O)c2cn(C3(CO)COC3)c3ncncc23)c1 169707853 ZVJSYNFDWYYCBM-UHFFFAOYSA-N 477.908 2.610 0 1 JFAF COCCCOc1cc(OCCCOC)cc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)c1 203672845 XMSJGKAIKSWJDO-WZONZLPQSA-N 450.576 2.558 0 1 JFAF CS(=O)(=O)CCCn1c(Cn2cc(S(C)(=O)=O)c3ccncc32)nc2cc(Cl)ccc21 206895423 VBMZSHRZABCDIN-UHFFFAOYSA-N 480.999 2.926 0 1 JFAF CN(C)C1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCC3)CNC5=O)nn2)CC1 221197239 BUHOUIDYEMVBPL-UHFFFAOYSA-N 461.574 2.508 0 1 JFAF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@]5(O)C[C@H](O)[C@@H](O)[C@@H](O)[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 255253943 OJOIREGWGDMNGQ-ZXVXAPGVSA-N 464.643 2.850 0 1 JFAF O=C(NN1CN(Cc2ccccc2)[C@H](Cc2ccccc2)C1=O)[C@H]1CC(=O)N(Cc2ccccc2)C1 299807663 MSPNJJZOKKNLPX-IZZNHLLZSA-N 482.584 2.980 0 1 JFAF Cc1nc2cc([C@@H]3CCCCN3C(=O)c3cccc(F)c3NS(C)(=O)=O)nn2c(O)c1C 299867060 PTGRNLJIEJAVCM-KRWDZBQOSA-N 461.519 2.930 0 1 JFAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)Cc2ccccc2)N(C(=O)CP(=O)(OCC)OCC)C1 299879295 KMRZJJZWTVMTBL-YPAWHYETSA-N 498.557 2.759 0 1 JFAF Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3cc(Br)c(C)nc3[nH]2)cc1 586940529 WFSJMXREHBJNMM-KRWDZBQOSA-N 492.399 2.979 0 1 JFAF O=C(CS(=O)(=O)Cn1cc(Cl)cn1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587662359 YWURLSYGQFFQPE-UHFFFAOYSA-N 460.874 2.765 0 1 JFAF CCOC(=O)c1cc([C@@H]2c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)n(CC)n1 963146531 NICKIYHGUAEHNX-HUUCEWRRSA-N 450.517 2.872 0 1 JFAF C[C@](O)(C(=O)Nc1ccc(N2CCOCC2)c(Nc2ncnc3[nH]ccc23)c1)c1nccs1 1911583034 LBXOBGSFRKVZOZ-QFIPXVFZSA-N 465.539 2.841 0 1 JFAF Fc1ccc(N2CCN(C[C@@H]3CN4CC[C@H]3C[C@@H]4CNC(=S)NCc3ccco3)CC2)cc1 2356298161 YAMDZRGLCGNIEL-MIZPHKNDSA-N 471.646 2.915 0 1 JFAF C[C@]1(c2nnnn2-c2ccc3c(c2)OCCO3)CCC(=O)N1C1CCN(Cc2ccccc2)CC1 95568650 LLNICAVVERZYOG-AREMUKBSSA-N 474.565 2.936 0 3 JFAF COc1cccc(CO[C@H]2C[C@@H](C(=O)NCCc3ccccc3F)N(C(=O)c3cnccn3)C2)c1 785811 ZMTWFCFZXVUSQK-URXFXBBRSA-N 478.524 2.783 0 1 JFAF CC1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3CC(=O)N[C@@H](C)c2ccccc2)CC1 8599553 FBGRWTRNJRSBTF-KRWDZBQOSA-N 457.552 2.893 0 1 JFAF CC(=O)N[C@H]1C[C@H](C)N(c2nc3c(-c4ccc(F)cc4F)cc(C(=O)O)c(=O)n3cc2F)C1 13604366 RFIQBMDZRWXNQL-GWCFXTLKSA-N 460.412 2.580 0 1 JFAF CCOC(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O 13641626 RBQSFMVORXJXTL-UHFFFAOYSA-N 463.542 2.632 0 1 JFAF CCOC(=O)[C@@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])[C@@H](Cl)c1cccc([N+](=O)[O-])c1 16921992 CHOGJAUVSNSFCX-HOTGVXAUSA-N 457.848 2.693 0 1 JFAF biogenic NCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NC1CCN(Cc2ccccc2)CC1 26182829 OXMXHGSZCHXXHV-SANMLTNESA-N 490.652 2.898 0 1 JFAF CCOC(=O)C(=O)[C@@H](CCSC)NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1 27096132 NQTCNKWSPHAXMS-QZTJIDSGSA-N 452.573 2.698 0 1 JFAF N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 40392235 VULCERZCVMHCEM-ZEQRLZLVSA-N 460.530 2.918 0 1 JFAF COc1ccccc1N1CCN(CCCN2C(=O)N[C@H]3c4ccccc4S[C@@H]3C2=O)CC1 40980332 DPQUATRKCICZPZ-VXKWHMMOSA-N 452.580 2.975 0 1 JFAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@H]1CN(C)C(=O)C1CC1 95701583 XQHDQSGGBUREBX-JKSBSHDWSA-N 462.612 2.891 0 1 JFAF C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c1ccccc1)O2 95703079 QTAVZODTPXRUHS-WKRYFKPZSA-N 473.595 2.656 0 1 JFAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@H]1CN(C)C(=O)c1cnccn1 95709621 QPUVPVVSQJLGSC-MFEFFIJZSA-N 493.539 2.670 0 1 JFAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccncc3)cnc2O[C@H]1CN(C)C(=O)NC1CCCC1 95729838 PJWNFWGAMQWGLI-BSRJHKFKSA-N 481.597 2.948 0 1 JFAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)Cc1cccnc1 95730154 VKTTWXJNXLWROI-TWOQFEAHSA-N 498.443 2.745 0 1 JFAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(Cc1ccc2c(c1)OCO2)CC31CN(C(C)=O)C1 95796019 QRTFFGKQOZWVOL-NRFANRHFSA-N 463.534 2.565 0 1 JFAF Cc1noc(C)c1NC(=O)Nc1cccc2c1O[C@H](CN(C)C)[C@H](C)CN([C@@H](C)CO)C2=O 95859932 FSBHEWOVAMDJNA-BIENJYKASA-N 459.547 2.717 0 1 JFAF CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@@H]1N2C(=O)Nc1ccccc1 95879692 YHCIVNOIKMNKAP-AZOUXBGGSA-N 487.560 2.632 0 1 JFAF O=C1CN(S(=O)(=O)c2cc3ncc(Cl)cc3s2)CCN1Cc1cc2c[nH]ccc-2n1 100935039 FGNMQKJAJKSIOH-UHFFFAOYSA-N 461.956 2.811 0 1 JFAF CC1(C)c2cc(CN3CCN(S(C)(=O)=O)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21 114801415 XKARLKOPODZSDV-UHFFFAOYSA-N 462.575 2.987 0 1 JFAF C[C@H](O)[C@H](O)C(=O)N(CCCN1[C@H]2CC[C@@H]1C[C@H](c1cccc(C(N)=O)c1)C2)Cc1ccccc1 117298278 ZZORGOGCPJYOJG-CIHKHTDDSA-N 479.621 2.657 0 1 JFAF COc1cc2c(N)nc(N3CCN(C(=O)c4cc5cc(C#N)ccc5[nH]4)CC3)nc2c(F)c1OC 210857237 HYCLBMINWCOKDX-UHFFFAOYSA-N 475.484 2.684 0 1 JFAF CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)Cc1ccccc1OC 299886392 XCPRGDDTKPVOST-ZNEWLNCYSA-N 468.594 2.947 0 1 JFAF O=S(=O)(NCCc1nc2cccc(I)c2[nH]1)c1ccc(Cl)nc1 586943136 WNDNMZRQBNNUSN-UHFFFAOYSA-N 462.700 2.737 0 1 JFAF Cc1c(-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)nnn1Cc1ccc(Cl)cc1 587073134 CPQNETZAIHHCJS-UHFFFAOYSA-N 479.972 2.582 0 1 JFAF CCOc1ccc([C@@]2(C)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1CN1CCCCC1 963201255 GELSMCKJEUMJQW-BERHBOFZSA-N 477.609 2.816 0 1 JFAF N=C(N)Nc1nc(-c2ccc(OCCOCCOCCOCCN)cc2)c2cc(Cl)ccc2n1 1772583100 HASVOAVZBORDHG-UHFFFAOYSA-N 488.976 2.643 0 1 JFAF O=C(CCCCCc1ccccc1)OC[C@H]1COCCOCCOCCOCCOCCO1 1772621007 LKLZJCRWANDEEI-XMMPIXPASA-N 468.587 2.815 0 1 JFAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2noc(C(F)F)n2)C[C@H]1c1ccc(Cl)s1 1772646767 IWOBIVLMYCAWTG-NSHDSACASA-N 480.946 2.937 0 1 JFAF CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cncc(C(=O)O)c2)o1)[C@@H](CC)N(O)C=O 1857587158 KVJPULCOPXGRLR-QZTJIDSGSA-N 474.514 2.666 0 1 JFAF NC(=O)c1nsc(C(=O)N(Cc2ccc(F)cc2)[C@H](C(=O)NC2CCCC2)c2ccco2)c1N 12703362 QFFCYELHTYXCLR-IBGZPJMESA-N 485.541 2.999 0 3 JFAF O=C(NCc1ccc2c(c1)OCO2)C1=CC2=N[C@H](c3ccc4c(c3)OCO4)C[C@H](C(F)(F)F)N2N1 100448323 UTKGACPCIQVOIO-VBKZILBWSA-N 488.422 2.939 0 3 JFAF COc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCCN2CCCC2=O)c(OC)c1 4296285 GAAPODWBCWGBOQ-VWNXMTODSA-N 451.523 2.924 0 1 JFAF COc1cc2c(cc1[C@@H]1OC[C@@]3(OC(C)=O)[C@H]1CO[C@@H]3Oc1ccc3c(c1)OCO3)OCO2 14653813 CXBGSWYZVZJURE-FMVFYWRISA-N 458.419 2.577 0 1 JFAF biogenic C[C@@H](CN1CCN(C[C@@H](c2ccc(F)cc2)N2CCN(C)CC2)CC1)C(=O)c1ccc(O)cc1 19361414 SSBUZJIVVXJQMN-LVXARBLLSA-N 468.617 2.956 0 1 JFAF CCO/C(O)=C1\C(COCCNc2n[nH]c(N)n2)=NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl 27639795 GELZBINWOTWRNN-DMEQXSTQSA-N 490.948 2.960 0 1 JFAF COCCOC(=O)C1=CC[C@]23CC[C@H]([C@@]2(OC(C)=O)CC1)[C@@](C)(/C=C/C=C(\C)C(=O)O)OC3=O 28966609 QNWGQZRILLNDHU-SWXRSRRDSA-N 476.522 2.887 0 1 JFAF C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)C(C5OCCO5)=C[C@@]43C)[C@@H]1CC[C@@]21OCO[C@]12COCO2 40498174 JEGCPDDRRGXOFD-SMIYWNMJSA-N 472.534 2.660 0 1 JFAF O=C(C[C@@H]1C[C@H]2CC[C@@H]1C2)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 40943517 ADZLOUBFGBDJLC-JTJHWIPRSA-N 482.560 2.918 0 1 JFAF COc1ccc(Nc2nccc(N3CC[C@@H](NS(=O)(=O)c4ccc(NC(C)=O)cc4)C3)n2)cc1 45192171 VVIFYYBEVABQIZ-LJQANCHMSA-N 482.566 2.744 0 1 JFAF CCOc1ccccc1-c1nc(C(=O)N[C@H](C(=O)N[C@@H]2CCCCNC2=O)C(C)C)cs1 82070068 BYRXHEISGDFAFE-APWZRJJASA-N 458.584 2.748 0 1 JFAF CN1CCN(C(=O)C2=C[C@@H](c3ccc(Br)cc3)C[C@@H](OCCCCO)O2)CC1 95783812 OVYFWPQKJLRJHK-XLIONFOSSA-N 453.377 2.726 0 1 JFAF Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3c(cccc3N(C)C)C(=O)N([C@H](C)CO)C[C@H]2C)cc1 95847243 ANXKOFDVDMSSFK-PWHSHALESA-N 489.638 2.602 0 1 JFAF COc1ncc(-c2ccc3nc(NC(C)=O)nn3c2)cc1NS(=O)(=O)c1ccc(F)cc1F 96910455 AZPBOWXQOORSRH-UHFFFAOYSA-N 474.449 2.837 0 1 JFAF CNc1nc2c(F)cccc2n1-c1nc(N2CCOC[C@H]2C)cc(C2([S@](C)(=N)=O)CC2)n1 100630877 WUJFVGIVMGNTPV-RZQXLCLMSA-N 459.551 2.887 0 1 JFAF CO[C@H]1[C@@H](O)[C@@H](C)O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@@]5(C)[C@@H](CC[C@]5(O)[C@H](C)O)[C@@H]4C=C[C@H]3C2)[C@@H]1O 138642735 VJMOMFNWUSACBE-OFQIAWMUSA-N 494.669 2.784 0 1 JFAF CCOC(=O)[C@@H]1[C@H](c2cccs2)N(N=O)[C@@H](c2cccs2)[C@@H](C(=O)OCC)S1(=O)=O 169306015 OZXTWCVYNXZVHG-VGWMRTNUSA-N 472.566 2.867 0 1 JFAF COC1CCC2(CC1)Cc1ccc(OC[C@H]3CCCO3)cc1[C@@]21N=C(N)N(CC(F)F)C1=O 169700498 VLBDIXRLEBZXHA-VYGTWRNUSA-N 463.525 2.993 0 1 JFAF CC[C@@H]1C=C2C(=O)N(N)C(SCCCN3CCN(c4ccccc4OC)CC3)=N[C@@H]2S1 169720993 FYTBYPLYBOBYRX-OXQOHEQNSA-N 461.657 2.790 0 1 JFAF Cc1nc([C@H](C)O)n(-c2cc(N3CC(c4nc5ccccc5n4C)C3)nc(C(F)(F)F)n2)n1 207179735 HBSKAAGRJYPJCT-NSHDSACASA-N 458.448 2.928 0 1 JFAF N=C(O)n1cc(CC(=O)N2[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@]3(CO)C[C@@H]23)c2ccccc21 473179737 QRIFYUYORFAIKH-WZOHSFFVSA-N 498.942 2.985 0 1 JFAF COC(=O)[C@@H]1NS(=O)(=O)c2cc(Cl)sc2[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587529725 BLVRXIVWNSGSFA-FXAWDEMLSA-N 467.952 2.975 0 1 JFAF COCC(F)(F)c1cnc(C(=O)Nc2csc([C@]34CO[C@@H](C)C[C@H]3CSC(=N)N4)n2)cn1 1772589120 AVKVXUHPNSLPBM-FHGNATFXSA-N 484.554 2.815 0 1 JFAF CCOc1ccccc1N1CCN(C[C@@H](O)COc2cc3c(cc2OC)C(=O)[C@H](C)OC3)CC1 1857581063 DCKSIZXXDVJSDL-AZUAARDMSA-N 470.566 2.757 0 1 JFAF O=C(NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)Nc1ccccc1 2356286288 HMQDCECLCNFOLW-AREVGRJGSA-N 461.610 2.800 0 1 JFAF CCOC(=O)C1=CC(=CCn2ccnc2)c2c(cc3c(c2OC)C[C@H]([C@](C)(O)C2CCNCC2)O3)O1 2356370620 SAODXUOQZSAFHX-YIXXDRMTSA-N 495.576 2.869 0 1 JFAF CCCCC[C@H](O)C=CC=C(C[C@H](O)CO)[C@H](CCC[C@@H](CCC(=O)O)NCC)NC[C@@H](C)O 2356771305 UWYNAFNVRBWHDH-JFOHGXHASA-N 486.694 2.506 0 1 JFAF COc1ccc(-c2noc(-c3cc(Br)ccc3OC)c2C(=O)NC[C@H](O)CO)cc1 774452 OFNUUTQBIPZZEP-AWEZNQCLSA-N 477.311 2.871 0 1 JFAF CC(C)[C@H](NC(=O)[C@@H]1Cc2ccccc2N1C(=O)c1c[nH]cn1)C(=O)c1nnc(C(C)(C)C)o1 13862587 XMUOKKONPWRBMK-ROUUACIJSA-N 464.526 2.685 0 1 JFAF C[C@H](Nc1nccc(-c2c(-c3ccc(F)cc3)c(=O)n(C3CCNCC3)n2C)n1)C(C)(C)O 28523530 LEDIBFYVBILUQI-HNNXBMFYSA-N 454.550 2.946 0 1 JFAF CC(C)C[C@@H](NC(=O)[C@@H](CC(C)C)N[P@](=O)(O)CNC(=O)OCc1ccccc1)C(=O)O 29342363 ASUDVBNLLSQCDJ-QZTJIDSGSA-N 471.491 2.676 0 1 JFAF CC(=O)O[C@@]12C=C(C)[C@@H]([C@@H](C)C1)[C@H]1C(=O)N(CCCCN3CCN(c4ccccn4)CC3)C(=O)[C@@H]12 40897539 IDQWWSHQGMFFLA-XXRCJBJWSA-N 480.609 2.503 0 1 JFAF COc1ccccc1N1CCN([C@H](C)CN2C(=O)[C@H]3Oc4ccccc4[C@@H]3N(C)C2=O)CC1 58553256 KBWDMAMVHIUPPZ-VSDWSMLSSA-N 450.539 2.602 0 1 JFAF Cc1ccc2c(c1)C(=O)N([C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](C)C(=O)N2 82166103 HSNMWFOQVFRGAL-OTPAQWSUSA-N 492.620 2.789 0 1 JFAF Cc1noc(C)c1NC(=O)Nc1cccc2c1O[C@@H](CN(C)C)[C@H](C)CN([C@@H](C)CO)C2=O 95861468 FSBHEWOVAMDJNA-TYILLQQXSA-N 459.547 2.717 0 1 JFAF CCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3C(=O)N2C)O1 95888295 XRADVZUPMFTAIH-BOCKYXSRSA-N 495.532 2.574 0 1 JFAF COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCc3ccc(Cl)cc3)O[C@@H](CO)[C@H]1O2 95899943 YMFRBHLBWOVARH-GOSIJUEPSA-N 474.941 2.626 0 1 JFAF CNC(=O)c1cc(C(=O)Nc2c(C)cc(Cl)cc2C(=O)NC)n(-c2ncccc2Cl)n1 103174867 JLLGNGRAUSBFEQ-UHFFFAOYSA-N 461.309 2.854 0 1 JFAF O=C(c1ccc2c(c1)ncn2-c1ccc(F)cc1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1 114414655 QTZLYQJZCIKWQW-UHFFFAOYSA-N 490.564 2.904 0 1 JFAF CC(=O)N[C@H]1CCc2ccc(CNS(=O)(=O)c3cn(C)cn3)cc2[C@H]1Cc1ccc(F)cc1 143237709 MTNOQECDDHFWLB-PKTZIBPZSA-N 470.570 2.815 0 1 JFAF NC(=O)n1cc(NC(=O)N2CC[C@H](O)[C@H]2C(=O)NCc2cccc(Cl)c2)c2ccccc21 148363028 VTYHAMHPCXPOBO-OALUTQOASA-N 455.902 2.505 0 1 JFAF COC(=O)[C@@]12CN(C)C[C@](C(=O)OC)(C1=O)[C@@H](c1ccc(F)cc1)N(C)[C@@H]2c1ccc(F)cc1 169359513 ZEWPCTBEIMKDSX-GQUJEBGOSA-N 472.488 2.526 0 1 JFAF O=C(Nc1cnccc1C(=O)N1CC2(COC2)C1)c1nc(C2CC2)ccc1Nc1cncnc1 169701722 GWEZYPJWMRSURV-UHFFFAOYSA-N 457.494 2.612 0 1 JFAF CC(C)(O)CNC(=O)c1c(F)cc(F)cc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1 169701933 VHVYQUTYCGRKBJ-UHFFFAOYSA-N 483.479 2.919 0 1 JFAF CCNC(=O)NCCNC(=O)c1ncc2c(cc(-c3ccccc3)c(=O)n2Cc2ccccc2)c1O 169710994 MOLMFWHWQWAUOF-UHFFFAOYSA-N 485.544 2.866 0 1 JFAF COC(=O)c1cc([C@@]2(C(O)O)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)ccc1O 587354828 VYENBKCIBUECET-HYBUGGRVSA-N 454.406 2.589 0 1 JFAF C[C@@]1(c2cccc(S(=O)(=O)NCC(=O)O)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587609421 VQWGIXMFQVLYGG-OFNKIYASSA-N 469.471 2.632 0 1 JFAF CCN(CC)c1ccc(-c2nn(C(=O)[C@H]3CCS(=O)(=O)C3)c(=O)c3ccccc23)c(O)c1 587671173 TUFCUTJJKHXMPY-HNNXBMFYSA-N 455.536 2.690 0 1 JFAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@@]1(C)c1ccc(N2CCOCC2)nc1 963132390 AUYXUSPLDSGQCD-OPAMFIHVSA-N 460.556 2.885 0 1 JFAF CO[C@H](CC(=O)O)[C@@H](C)C(=O)[C@H](C)/C=C(\C)[C@H]1OC(=O)[C@H](O)[C@H](O)C=C[C@H](C)CCC[C@@H]1C 1857610784 WCKOGWVWLFJJJX-OFLSOGJLSA-N 468.587 2.910 0 1 JFAF CCCCNS(=O)(=O)c1ccc(Nc2ncc3c(n2)N(c2ccn(C)n2)[C@H](CC)C(=O)N3C)cc1 1857761702 HEVBIDCNQYUCRF-GOSISDBHSA-N 498.613 2.925 0 1 JFAF CC[C@H](O)[C@H](O)C[C@H](C)C=CC=C(C)[C@@H]1OC(=O)C[C@H](O)CC[C@](C)(O)[C@@H](OC(C)=O)C=C[C@H]1C 2356430116 GRZVYAPVUQDTPG-BKVHLLFTSA-N 496.641 2.979 0 1 JFAF CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(-c3ccc(OC)cc3)c(OC)c1)N[C@@]2(C)C(=O)OC 84559545 GOCGFUIRVZMTCJ-QTDDQOEGSA-N 452.507 2.568 0 3 JFAF COc1ccc(-n2nnnc2[C@@H](C2CC2)N2CCC3(CC2)C(=O)NCN3c2ccccc2)cc1 95599837 FFQJJSWZCARFAD-JOCHJYFZSA-N 459.554 2.551 0 3 JFAF O=C(NCc1ccccc1)Nc1ccc(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)cc1 13782132 JKZPXEHLTCGRIF-UHFFFAOYSA-N 465.487 2.967 0 1 JFAF O=C(N[C@@H]1CN(C(=O)NC2CCCCC2)CCC[C@H]1O)c1ccc(OCCN2CCCC2)cc1 15672134 GBVLPHOFNOVINA-DNQXCXABSA-N 472.630 2.759 0 1 JFAF biogenic CCN(CC)c1c(N[C@@H](Cc2ccc(-c3c(OC)cccc3OC)cc2)C(=O)O)c(=O)c1=O 25999678 DYKMWQZHLNZVKO-KRWDZBQOSA-N 452.507 2.921 0 1 JFAF COc1ccccc1CCNC(=O)c1cnc(N2CCC[C@@H](C(N)=O)C2)nc1-c1ccc(F)cc1 82141491 OKYSSKZNCJEMMX-LJQANCHMSA-N 477.540 2.966 0 1 JFAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccccc2F)O1)N1CCc2ccccc2C1 95885584 OUXLKRYPKBLIJD-YUEVXQQWSA-N 468.569 2.910 0 1 JFAF CO[C@H](CN(C)C(=O)c1ccccc1F)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(F)cc1 95899214 PIEMZAFCKVBYBS-GSHUGGBRSA-N 484.565 2.760 0 1 JFAF CC[C@]1(C)O[C@]2(OC[C@H]([C@H]3OC(=O)C(O)=C3O)O2)C(OC(C)C)=C1c1ccc(S(C)(=O)=O)cc1 101031516 MBTGYDZRJVXFEL-CHEWIWEYSA-N 496.534 2.747 0 1 JFAF O=C(N[C@H]1CO[C@@H]2[C@H](OCc3ccccc3)CO[C@H]12)[C@H]1CCCN1C(=O)OCc1ccccc1 103254061 FZFBVNWNSLGODI-ODTAKUCXSA-N 466.534 2.655 0 1 JFAF COC(=O)NC1CN(c2ncnn3c(C)nc(-c4cnn(C)c4-c4ccc(Cl)cc4)c23)C1 142307567 CKLKCOMWPGQKIH-UHFFFAOYSA-N 452.906 2.698 0 1 JFAF Cc1c([C@@H](O)CN2CCC3(CC2)C(=O)N(C2=CC(=O)OC2)c2ccccc23)ccc2c1COC2=O 220352886 BRVJTVPVVUDBAO-QHCPKHFHSA-N 474.513 2.520 0 1 JFAF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)N[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)C(C)(C)CCC1 253696146 DMBLNHFHTQZFLY-QYGVDTKNSA-N 475.582 2.526 0 1 JFAF CCN(Cc1ccc(C(=O)N2CCc3ccc(OS(N)(=O)=O)cc3C2)cc1)Cc1ccccn1 473115249 QVXMVMXYAKQLMU-UHFFFAOYSA-N 480.590 2.885 0 1 JFAF COC(=O)c1cc([C@]2(C(O)O)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)ccc1O 587354831 VYENBKCIBUECET-RDPSFJRHSA-N 454.406 2.589 0 1 JFAF COC(=O)[C@@H]1CN(Cc2ccccn2)C(=O)[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587761370 PMNRAZZEAMHUNH-LBJGKRIESA-N 462.319 2.544 0 1 JFAF COc1ccc(CN2CCN(c3nc4cnc(N5CCOCC5)cc4nc3NC3CC3)CC2)c(F)c1 653678358 LYFKXFAGLAPZBI-UHFFFAOYSA-N 493.587 2.906 0 1 JFAF O=C(O)CSc1ccc2c(c1)NC(=O)[C@]21N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962980380 UJUBNTBMXRXIDH-YJYMSZOUSA-N 454.838 2.590 0 1 JFAF Cc1c(O)ccc2c1[C@H](c1ccc(OC3=NS(=O)(=O)c4ccccc43)cc1)N[C@H](C(=O)O)C2 963510415 QJVXMCHOHHNFSU-AVRDEDQJSA-N 464.499 2.917 0 1 JFAF CS(=O)(=O)c1cccc([C@@H](CO)NC(=O)c2ccc(-c3nc(C4CC4)cnc3N)cc2F)c1 1772637991 HYMRRXOZCWXIRE-HXUWFJFHSA-N 470.526 2.609 0 1 JFAF O=C(N[C@@H]1CCN2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]2C1)[C@H](O)c1ccccc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c1ccco1)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21 4410741 ZREDUMIGCIMKFT-JPYJTQIMSA-N 453.543 2.936 0 3 JFAF CC(C)(C)c1ccc(CC(=O)N2CC[C@@]2(C)C(=O)NS(=O)(=O)c2ccc3c(c2)CCO3)cc1 61905717 UTQSZMXUKDWKOE-VWLOTQADSA-N 470.591 2.958 0 3 JFAF COc1cccc(CCNC(=O)[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2cnccn2)c1OC 788690 NXJSVNWRLHQMFO-JTHBVZDNSA-N 490.560 2.653 0 1 JFAF CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CC(C)(C)CC(=O)N1C[C@H](C(=O)OC)Cc2ccccc21 3824774 VROPGBJWKDHPPG-WQJYWUQFSA-N 489.657 2.802 0 1 JFAF in-vitro COc1ccc(CNc2nc(N3CCC[C@@H](CO)C3)ncc2C(=O)NCc2ncccn2)cc1Cl 3935845 AORKEOWCQWGPOB-QGZVFWFLSA-N 497.987 2.679 0 1 JFAF COc1cc([C@@H]2C(C(=O)O)=C(COC(C)=O)Oc3cc4c(cc32)OCO4)cc(OC)c1OC(C)=O 5809271 VIHLJOULUJEJST-NRFANRHFSA-N 486.429 2.784 0 1 JFAF N=C(N)c1ccc2[nH]c(-c3cc([C@H](CC(=O)O)C(=O)O)cc(-c4cccc(CN)c4)c3O)nc2c1 14957064 WKBNDTZOSOKKIY-KRWDZBQOSA-N 473.489 2.988 0 1 JFAF CC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)c1ccc(NC(=O)COc2cccc(C(=N)N)c2)cc1 26383031 LCSLCHZLVKSPQP-FQEVSTJZSA-N 466.538 2.934 0 1 JFAF CCO/C(O)=C1\C(COCCN[C@@H](C)C(N)=O)=NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl 27656903 XUOMKISHGBYLJC-DEQZBVAFSA-N 479.961 2.611 0 1 JFAF COc1ccccc1N1CCN(CCCCNC(=O)c2nnn(Cc3ccccc3)c2C)CC1 28604016 IITURQZUYHBHDS-UHFFFAOYSA-N 462.598 2.976 0 1 JFAF Nc1nc2c(ncn2CCN2CCN(c3cccc(Cl)c3)CC2)c2nc(-c3ccco3)nn12 28877535 QNUWHFYXSBOSBN-UHFFFAOYSA-N 463.933 2.792 0 1 JFAF COc1ccc(CNC(=O)COc2ccc(OCCNC[C@H](O)COc3ccccc3)cc2)cc1 29470277 RYFSOZWYOCHTOU-QFIPXVFZSA-N 480.561 2.799 0 1 JFAF O=c1c(OC2CCCC2)c(N2CCN(S(=O)(=O)Cc3ccccn3)CC2)cnn1-c1ccccc1 66099022 WHHXHILONURIJR-UHFFFAOYSA-N 495.605 2.601 0 1 JFAF COc1cc(Cl)c(Cc2ncc(-c3ccccc3)s2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 71295736 MERQCULJMJEPEC-PHNZBSFLSA-N 477.966 2.578 0 1 JFAF CCc1nc(C(=O)N[C@@H](CSCc2ccccc2)C(=O)OCCOCCN(C)C)cs1 82071816 GRGHINIOPMZCCT-IBGZPJMESA-N 465.641 2.859 0 1 JFAF CC[C@@H](C)[C@@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@@H](CC(C)C)C(=O)NCCN1CCOCC1 82236093 RSXMPOVAARFWHL-RZFNWQHOSA-N 472.630 2.667 0 1 JFAF COC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Nc4c(C)noc4C)cc3C(=O)N2C)O1 95570367 HIEAFXDTUBCSBH-HHXXYDBFSA-N 472.498 2.879 0 1 JFAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@@H]1CN(C)C(=O)C1CCOCC1 95733974 UTNRSLHBUZLCKT-YZZKKUAISA-N 471.598 2.754 0 1 JFAF Cn1cnc(S(=O)(=O)N2CCCCN3[C@H](CO)[C@H](c4ccc(-c5ccccc5F)cc4)[C@H]3C2)c1 95874766 OCCYCJPDBOZLNG-VDKIKQQVSA-N 484.597 2.840 0 1 JFAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1)N1CCCCC1 95886188 HURMRIMVKSDOLW-MXEMCNAFSA-N 465.978 2.884 0 1 JFAF CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCc3ccc(F)cc3)O[C@H]1CO2 95888873 PHPSVEROZCRUGL-WPYKKVEZSA-N 469.513 2.871 0 1 JFAF CNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)NCc4ccccc4)cc3C(=O)N2C)O1 95889319 IKFPBUFDBYUKKT-CZTZKLFOSA-N 466.538 2.525 0 1 JFAF O=C(C[C@H]1C[C@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccccn1 95900686 XVGJFJFVLUTQTK-DPQLKAKJSA-N 451.523 2.521 0 1 JFAF O=c1nc(OC[C@@H]2COCCO2)cc2n1CCc1cc(-c3ccc(N4CCCC4)nc3)ccc1-2 142981800 RTDPLTPARBVFOC-NRFANRHFSA-N 460.534 2.923 0 1 JFAF CN1C(N)=N[C@](C)(c2sc(-c3nnc(-c4ccc(C#N)cc4)o3)cc2Cl)CS1(=O)=O 209000279 MROATOGGWCLFGC-SFHVURJKSA-N 462.944 2.795 0 1 JFAF N#Cc1ncc2nc1OCCC=CCOc1ccc(OCCCN3CCOCC3)cc1NC(=O)N2 253665210 HQNMDQYPAFRLHZ-UHFFFAOYSA-N 480.525 2.811 0 1 JFAF COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3C=O)C[C@]21C 299820618 HFTHDLSFSACDFN-ZWLNRFIDSA-N 460.479 2.813 0 1 JFAF CNc1ncc2cc(-c3ccc(-n4cncc(C)c4=O)cc3Cl)c(=O)n(CCOC)c2n1 653899302 RAJHPNYKXCHTBA-UHFFFAOYSA-N 452.902 2.654 0 1 JFAF Cc1ccc(Nc2nc(N3CC[C@@H](NC(=O)c4ccc(C(=O)O)cn4)C3)nc3c2COC3)cc1C 1857768187 MIGNXFGBOCCXMK-GOSISDBHSA-N 474.521 2.969 0 1 JFAF O=C(N[C@@H]1CCN2C(=O)c3cc(-c4ccc(Cl)cc4)ccc3NC(=O)[C@H]2C1)[C@H]1CSCN1 2356315531 INMONPRNQZPCBW-NSISKUIASA-N 470.982 2.711 0 1 JFAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@@H](C)N(C(=O)C2CC2)C[C@H]1C 95689454 ZNOAHICTVVWKDV-LNPFQXMTSA-N 498.580 2.978 0 3 JFAF CC(C)CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@H](C=O)Cc1ccccc1)C(C)C 13369891 MWFNFXJJXCNWSP-FBILRYNDSA-N 495.620 2.533 0 1 JFAF biogenic Cc1c[nH]c(=O)n(CCCCN2CCN(c3ccc(F)cc3OCC(F)(F)F)CC2)c1=O 13489996 DYZCPAWLFLCJHL-UHFFFAOYSA-N 458.456 2.528 0 1 JFAF CCN1C(=O)C[C@]2(C1=O)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1ccc(F)cc12 13601198 HRQKFVVFSFLORV-NRFANRHFSA-N 477.261 2.927 0 1 JFAF C[C@@H](NC(=O)[C@]1(O)CCSC1)c1ncc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F 40975103 OIAJNSDRAQOHLV-SBKAZYGRSA-N 480.928 2.916 0 1 JFAF COc1cc(CN2CCN(c3ccnc(N(C)C4CCN(C)CC4)n3)CC2)cc(Cl)c1O 45192247 PQINVYWSOJLYSO-UHFFFAOYSA-N 461.010 2.697 0 1 JFAF Cc1cc([C@H](OC[C@@H](O)CNc2nnn[nH]2)c2ccncc2)c2cc(Br)ccc2n1 49049390 NXMAARNWGIQIIY-HNAYVOBHSA-N 470.331 2.793 0 1 JFAF COc1cc(/C=c2/c(=O)n([C@@H](C)c3ccc(F)cc3)c3n2CCCN=3)ccc1-n1cnc(C)c1 58583732 OEVXYVYGPGNUGW-QRAWFLTRSA-N 459.525 2.753 0 1 JFAF COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CC[C@H]2C)cc1NC(=O)/C=C/C(=O)O 73274945 RGWCTWGYEBDCNH-PLSXKVAHSA-N 460.508 2.813 0 1 JFAF COc1cc(-c2nc(N3CCC(C)CC3)ncc2C(=O)N2CCOCC2)cc(OC)c1OC 82143492 NUFGQDYBHMTRSH-UHFFFAOYSA-N 456.543 2.878 0 1 JFAF COc1cc2nc(N3CCC(C(=O)NCCOc4ccccc4)CC3)nc(N)c2cc1OC 84422462 ATQZMUKEGFGGSL-UHFFFAOYSA-N 451.527 2.641 0 1 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@H]1CN(C)C(=O)c1cnccn1 95709624 QPUVPVVSQJLGSC-QZMQVMSPSA-N 493.539 2.670 0 1 JFAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2cccc(C(F)(F)F)c2)O1)NCc1ccncc1 95885423 BKDRKWVRDLNVBB-AFXVXQJMSA-N 493.526 2.916 0 1 JFAF O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1cccc(F)c1 95899570 HUTRWYVIXGVVTH-YXOQKGKWSA-N 498.551 2.892 0 1 JFAF COC(=O)[C@@H](C)N[P@](=O)(OC[C@@H]1C/C1=C/n1cnc2c(N)ncnc21)Oc1ccccc1 100833560 PZIVWEXKLFIBPR-JZNLSURCSA-N 458.415 2.624 0 1 JFAF Nc1ccc([C@H]2CC[C@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)nc1 101441512 UOPRHVPDLPNSEU-GSXCWMCISA-N 475.515 2.939 0 1 JFAF COc1cc2c(cc1OC)[C@@H](NC(=O)CN1CCN(Cc3ccccc3F)CC1)c1cnn(C)c1-2 103300475 WTKCPVAHKQZXKI-RUZDIDTESA-N 479.556 2.580 0 1 JFAF CCOP(=O)(CC(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)NCCO)OCC 104592809 IJBRVSPXPCGXSP-SFTDATJTSA-N 498.557 2.845 0 1 JFAF O=S(=O)(CCO)NCCOc1ccc2c(c1)[C@H](C1(c3ccc(Cl)cc3)CCC1)NCC2 114979194 DPSWMYZHSBERSV-JOCHJYFZSA-N 465.015 2.939 0 1 JFAF COC(=O)C1=C(C(=O)OC)[C@H]2N(C)c3ccccc3[C@@]23CCC(=O)N(Cc2ccc(OC)cc2)C3=N1 169314156 PUHLETWQKBZFHD-KCWPFWIISA-N 489.528 2.586 0 1 JFAF CO[C@H]1CN(c2ncc(C[C@@H](O)CO)cc2Cl)CCN1C(=O)Nc1nc2ccc(F)cc2s1 169710875 UCVYUQYQRCZBGK-KDOFPFPSSA-N 495.964 2.706 0 1 JFAF Cc1c([C@@H](O)CN2CCN(C[C@H](O)c3ccc4c(c3C)COC4=O)C(C)(C)C2)ccc2c1COC2=O 205533044 UZKZFAHFZMHAKX-DQEYMECFSA-N 494.588 2.807 0 1 JFAF CCc1c([C@H](O)CN2CCN(CCc3ccc4c(c3)CCOC4=O)CC2)ccc2c1COC2=O 220561637 MVULABYFIZDRDL-RUZDIDTESA-N 464.562 2.526 0 1 JFAF Cn1cc(-c2cccc(Br)c2-n2c(O)cc([C@@H](CC(=O)O)C(=O)O)c2O)cn1 587936555 VXGPHUBQGYGRBF-GFCCVEGCSA-N 450.245 2.694 0 1 JFAF CN1CCN(c2cc(N3CCC(C(=O)N4CCC(Cc5ccccc5)CC4)CC3)ncn2)CC1 1857547734 WSDUCUKTLCYWDM-UHFFFAOYSA-N 462.642 2.926 0 1 JFAF Cc1cc(N)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)NC([C@H]1CC[C@H](C)CC1)=NC2=O 1857592241 DFNSVCLQVBUQLZ-RUCARUNLSA-N 460.644 2.947 0 1 JFAF COC(=O)N1CC[C@@H](N=c2[nH]c(-c3cccc(C(F)(F)F)n3)nc(=N[C@@H]3CCC(F)(F)C3)[nH]2)C1 1857771136 HBUVPQWRGSFFAM-VXGBXAGGSA-N 487.433 2.649 0 1 JFAF CCN[C@@H]1CC[C@H](CCCCCCC[C@@H]2N[C@H](C)[C@H](O)C[C@@H]2N2CC=NC2)C[C@]1(O)CC(=O)O 2356849518 PWTIWJKUKMESJR-KRVRKXJOSA-N 480.694 2.525 0 1 JFAF CCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(Br)cc3c2N(C(=O)CC)CC3)C1 2496483 LBYAWRWCJQWHLA-CQSZACIVSA-N 473.389 2.712 0 3 JFAF CCOc1ccc2nc(S(=O)(=O)NC(=O)[C@]3(C)CCN3C(=O)c3cccc(F)c3)sc2c1 61926842 CIXKKNMZEZDBRY-NRFANRHFSA-N 477.539 2.944 0 3 JFAF CN(C(=O)/C=C/c1ccc(S(C)(=O)=O)cc1)c1ccc(S(=O)(=O)NCc2ccccn2)cc1 13650013 PKESLBUJOYZGAV-OVCLIPMQSA-N 485.587 2.640 0 1 JFAF NN[C@H](N)c1ccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)cc1 19172648 XBDQMKXVCMQVJT-DQEYMECFSA-N 495.649 2.553 0 1 JFAF Cc1nn(C)c(Cl)c1S(=O)(=O)N[C@@H]1CCN2C(=O)N(c3ccc(C(C)C)cc3)C(=O)[C@H]2C1 25175156 OIPULOGNIWVXDZ-NVXWUHKLSA-N 479.990 2.783 0 1 JFAF biogenic NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1)C(=O)c1nccs1 27622666 FRCXQVKBFTWCHI-PMACEKPBSA-N 456.612 2.954 0 1 JFAF COc1cc(COc2c(OC)cc(Cc3cnc(N)nc3N)cc2OC)cc(OC)c1OC 28011187 HETTWAYXYADCHJ-UHFFFAOYSA-N 456.499 2.854 0 1 JFAF CC1([C@@H](C(=O)O)N2C(=O)[C@@H](N3C(=O)OC[C@@H]3c3ccccc3)[C@H]2/C=C/c2ccccc2)OCCO1 28713339 ZLKDFFMDPZQNPN-UUAVKZNESA-N 478.501 2.689 0 1 JFAF CCOC(=O)[C@@H](CCc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)N 72134103 XADPPDMHSMASPD-PKTZIBPZSA-N 478.593 2.613 0 1 JFAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(CC1CCOCC1)CC31CN(CC2CCOCC2)C1 95865147 FYWJIVDBZKGMRL-VWLOTQADSA-N 483.653 2.943 0 1 JFAF COc1cccc(S(=O)(=O)N2CCC3(CC2)CN[C@H](CO)c2c3c3ccc(OC)cc3n2C)c1 95865936 KOJIWMPUWPSMRZ-OAQYLSRUSA-N 485.606 2.555 0 1 JFAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC(F)(F)F)[C@@H]2N1C(=O)C1CCCCC1 95880786 TVHNPBTYEPHUSY-GSIIEXPUSA-N 481.515 2.630 0 1 JFAF CCCNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4cscn4)cc3C(=O)N2C)O1 95892457 CNAOMAMVVWVAJK-QSFXBCCZSA-N 472.567 2.692 0 1 JFAF O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccncc1 95901914 CSQKNNUUWCECGY-FEGXGRLVSA-N 480.565 2.847 0 1 JFAF Cn1c2c(c3c1[C@@H]1Oc4c(O)ccc5c4[C@@]14CCN(CC1CC1)[C@@H](C5)[C@]4(O)C3)C[C@H]1CNCC[C@@H]1C2 100749442 SZENRBNMGXKTPI-ZTECLWNFSA-N 487.644 2.754 0 1 JFAF COc1ccccc1-c1cc2c(=O)n(CCN3CCN(c4ccccc4OC)CC3)c(=O)[nH]c2[nH]1 101061378 NHANMZHYPOUORL-UHFFFAOYSA-N 475.549 2.524 0 1 JFAF CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)[C@@H]1C(=O)OCC(=O)NCc1ccc(F)cc1 102644553 QOJHTSSHGFKVIN-ASBZNUFUSA-N 462.474 2.719 0 1 JFAF NC(=O)c1cc(-c2ccc(N3CCOCC3)nc2)nc2c1[nH]c1cc(N3CCOCC3)ccc12 113202826 LCSGQDMBCAPBPR-UHFFFAOYSA-N 458.522 2.550 0 1 JFAF O=C(Nc1ccc(F)cn1)[C@H](COCCO)Oc1ncnc2c1cnn2-c1c(F)cccc1Cl 114686315 LZYXXAWRBSUKEJ-INIZCTEOSA-N 490.854 2.537 0 1 JFAF Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2ccc3c(c2)CCN3C(=O)CCC(=O)O)CC1 118521603 HNOXEUUQHNUKKH-UHFFFAOYSA-N 491.997 2.913 0 1 JFAF Cn1cc(-c2cc(C(=O)N3CC(OCCO)C3)cc3c2-c2ccccc2[C@]3(O)C(F)(F)F)cn1 144823622 XAWSEZPJCYKBTM-HSZRJFAPSA-N 473.451 2.699 0 1 JFAF C[C@H](NC(=O)c1cnn2ccc(N3[C@H](CO)CC[C@@H]3c3cncc(F)c3)nc12)C(F)(F)F 169282624 AROVXDKGPGGRBP-HZUKXOBISA-N 452.412 2.646 0 1 JFAF CCCCCCC(=O)O[C@@H]1[C@@H]2CC[C@@H]3[C@]1(C[C@H](O)[C@@]1(O)[C@@H](C[C@@H](O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O 195378159 JXCDGKDLNGJEOP-WAOLICMKSA-N 482.658 2.690 0 1 JFAF C[C@H](Nc1cc(F)cc(F)c1F)c1cc(C(=O)N(C)C)cn2c(=O)cc(N3CCOCC3)nc12 299825588 DLKDOLJPWRXXHT-ZDUSSCGKSA-N 475.471 2.823 0 1 JFAF NS(=O)(=O)c1c[nH]c(-c2nc3cc(S(=O)(=O)Nc4ccccc4Cl)ccc3[nH]2)c1 586932093 LEBBQBBNBLGUAR-UHFFFAOYSA-N 451.917 2.660 0 1 JFAF Cc1cc(NC(=O)[C@@H]2N(C)S(=O)(=O)c3ccccc3[C@]23NCCc2c3sc(C)c2C)no1 963019362 GQNTVVAFOMNGEF-UGKGYDQZSA-N 472.592 2.692 0 1 JFAF COC(=O)C(=O)C[C@@]1(c2c(C)nn(-c3ccccc3)c2C)NC[C@@H]2CC(=O)N(C)c3cccc1c32 963021447 HLFAWNZGHYBHSD-XRHLQHRESA-N 472.545 2.918 0 1 JFAF C[C@@]1(c2cccc(-c3ccccc3C(=O)O)c2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963214655 LGBUSDBNWJKAAE-ISJBWFOZSA-N 456.502 2.796 0 1 JFAF O=C(NC[C@@H]1O[C@H](Cc2cc(COc3ccccc3)on2)CC[C@H]1O)c1ccc2c(c1)OCO2 2356298473 FQGPEDHAJKTDCU-LEEZEASISA-N 466.490 2.863 0 1 JFAF CC(C)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](C(=O)N[C@@H](CO)Cc1ccccc1)C(C)C 2356325342 OAVSVIJLWLCLNU-DGWZTRNLSA-N 481.637 2.621 0 1 JFAF CC1=C[C@H](CNC(=O)c2cnccn2)[C@@H](C(C)C)C[C@@H]1CC(=O)N1CCN(C2=CC=C[CH]N2)CC1 2356853196 IBOTVJBRJVYVHA-DNVJHFABSA-N 477.633 2.758 0 1 JFAF CC(C)(C)NC(=O)C[C@@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(C)c3[nH]c4ccccc4c3CCN2C1=O 61946994 YSAKVXXNZKAZHC-JTTANEKDSA-N 480.609 2.568 0 3 JFAF 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N=C(N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)cnc(NCCc3ccccc3)c2=O)nc1 13526897 UNUSXZHGXZCIRO-UHFFFAOYSA-N 481.560 2.560 0 1 JFAF Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCC[C@@H]2CN2CCN(CC(=O)O)CC2)cc1 28339549 AUNZHLFQXIZEJK-HSZRJFAPSA-N 493.608 2.875 0 1 JFAF O=C(N[C@H]1CC(=O)N(CCCCN2CCN(c3cccc(Cl)c3)CC2)C1=O)C1CCCC1 28819938 DIGSPDFIECXXEM-NRFANRHFSA-N 461.006 2.676 0 1 JFAF CCCC[C@H](C)[C@@H]1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)O1 40402781 ZKSLFHXTWGEITF-HSVZTMRRSA-N 487.641 2.891 0 1 JFAF CNC(=O)NC1=NC(C)(C)N(OCCCOc2cc(Cl)c(Cl)cc2Cl)C(N)=N1 45189652 GDVFSLHGLZGQKK-UHFFFAOYSA-N 451.742 2.999 0 1 JFAF Cc1ccccc1-c1nc(C(=O)NCc2ccc(C(=O)OCCOCCN3CCNCC3)cc2)co1 82069817 CGCPUJYTSRYPFE-UHFFFAOYSA-N 492.576 2.659 0 1 JFAF CC(=O)NCSC[C@@H](NC(=O)c1csc(Nc2ccccc2)n1)C(=O)OCCCCN(C)C 82084458 YAFRDDRHAAAOAO-LJQANCHMSA-N 493.655 2.697 0 1 JFAF NC(=O)[C@@H]1CCCN(c2ncc(C(=O)NCc3ccc4c(c3)OCO4)c(-c3ccccc3)n2)C1 82133100 AIRRFOMYCFUVCB-GOSISDBHSA-N 459.506 2.504 0 1 JFAF COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@H](CO)Cc3ccccc3)N(C(=O)c3ccco3)C2)c1 82213777 BSWATUQXDJETFS-QTJGBDASSA-N 478.545 2.808 0 1 JFAF CC(C)(CC/C=C/Cn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1cccc(OC2CCCC2)c1 95559673 BDAKCUFFASYXNG-XVNBXDOJSA-N 461.584 2.952 0 1 JFAF COCc1cn(CC[C@H]2CC[C@H](NC(=O)Nc3ccc(C(F)(F)F)cc3)[C@H](CO)O2)nn1 95678087 ZOURSNKVQGBTHH-SQNIBIBYSA-N 457.453 2.564 0 1 JFAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@H](C)N(S(C)(=O)=O)C[C@H]1C 95687782 GCNAJVQAURYMBB-JLHGSKIFSA-N 495.642 2.581 0 1 JFAF CS(=O)(=O)N1Cc2cc(C(=O)NCC3CC3)nc(-c3cccc(-c4cncnc4)c3)c2[C@@H]1CCO 95868291 JNHUSBJSFRNLLO-QFIPXVFZSA-N 493.589 2.544 0 1 JFAF CCCNC(=O)[C@H]1[C@H]2c3ccc(/C=C/c4ccccc4)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)C1CCC1 95879740 YXCZIOOWVKYCLD-LEMXFOSTSA-N 475.589 2.835 0 1 JFAF COc1ccc(NC(=O)Nc2ccc3c(c2)[C@H]2C[C@H](CC(=O)N4CCOCC4)O[C@@H](CO)[C@H]2O3)cc1 95899928 DTSBIWWAPJKANM-ASASOQJESA-N 497.548 2.583 0 1 JFAF CC(=O)N[C@H]1C(=O)[C@]2(CS(=O)(=O)N3CCC4(CCc5ccccc54)CC3)CC[C@@H]1C2(C)C 100043994 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CC(=O)[C@]1(O)CC[C@]2(O)[C@@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3C[C@@H](OC(=O)/C=C(/C)C(C)C)[C@@]12C 256464444 VWLXIXALPNYWFH-HZQJSVJPSA-N 490.637 2.984 0 1 JFAF N[C@@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4c(O)nc(O)nc4[nH]2)cn3C2CC2)C1 587173647 ZKMQNYIYZJVJPW-LLVKDONJSA-N 465.489 2.538 0 1 JFAF COc1ccc(S(=O)(=O)NC[C@@H]2C[C@H]3CCN2C[C@H]3CN2CCN(c3ccccc3)CC2)cc1 2356297988 JKFLMMCKQCGHCC-AKFKNWHVSA-N 484.666 2.506 0 1 JFAF COc1cc([C@@H]2Oc3cc([C@@H]4Oc5cc(O)cc(O)c5O[C@H]4O)ccc3O[C@H]2CO)ccc1O 2356756111 UNYFYQREXIRIKW-GRSYGWAWSA-N 470.430 2.516 0 1 JFAF C=CC(C)=CC[C@H]1[C@@](O)(CSC[C@H](NC(C)=O)C(=O)O)[C@@H](O)C[C@H]2C(C)(C)C[C@@H](O)C[C@]21C 2356800173 PTRRHQHGAOYEKT-PTNAJRMNSA-N 483.671 2.747 0 1 JFAF Cc1cc(C(=O)Nc2cccc3c2O[C@H](CN(C)CC2CC2)[C@@H](C)CN([C@H](C)CO)C3=O)n(C)n1 61947735 XBPMTYPIIKAMNA-PRCFCKQXSA-N 483.613 2.543 0 3 JFAF O=C(N[C@@H](Cc1cccnc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1)c1ccccc1 198920688 IZEBZQMQXQHTBG-ZEQRLZLVSA-N 456.546 2.730 0 3 JFAF COc1ccc(-c2ccc3c(c2)C(=O)N2CCN(S(=O)(=O)c4cccs4)C[C@@H]2C(=O)N3)cc1 25207985 DGHBXUYYBPRAEI-HXUWFJFHSA-N 483.571 2.891 0 1 JFAF biogenic Cc1ncoc1-c1nnc(SCCCN2CCc3cc4c(cc3CC2)N(C)C(=O)CO4)n1C 29127176 ZWHFNBRLUSRMFB-UHFFFAOYSA-N 468.583 2.717 0 1 JFAF O=C(Cc1cccs1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 29132270 WRHNLIOZZWRRPX-MFYLVTQTSA-N 466.603 2.745 0 1 JFAF CN1CCN(CCCNC(=O)c2ccc(CNC(=O)c3coc(-c4cccs4)n3)cc2)CC1 82081848 AQWLIZIMNHCNDM-UHFFFAOYSA-N 467.595 2.700 0 1 JFAF COCC(=O)N(C)C[C@H]1Oc2cc(C3=CCCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C 95701172 UQPZXZQDDGCQEE-NJNPRVFISA-N 480.627 2.517 0 1 JFAF CNC[C@H]1Oc2ccc(NC(=O)Nc3ccc(OC)cc3)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C 95823996 RQWJWORVZYGQGA-HKARXFIJSA-N 470.570 2.708 0 1 JFAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(N(C)C)c2O[C@@H]1CN(C)C(=O)NC1CCCCC1 95856794 LUEDFXFVYWVEMN-NPPFBWRTSA-N 460.619 2.947 0 1 JFAF Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C)O3)cc1 95860888 MORJAVSIEMSAIZ-BSRJHKFKSA-N 475.611 2.578 0 1 JFAF O=C(O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]2N1Cc1ccc2c(c1)OCO2 95880191 DAYCRNICDDTODL-PBIIQAGSSA-N 464.518 2.783 0 1 JFAF CNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4cc(F)cc(F)c4)cc3C(=O)N2C)O1 95893081 RQAOUBOGQGVTCU-SLYNCCJLSA-N 473.476 2.734 0 1 JFAF CC(=O)Oc1cc(OC(C)=O)c(OC(C)=O)c2c1C[C@@H]1C(=O)[C@]3(CCc4ccccc43)C(=O)[C@H]1C2 105477298 XJVZXWIZAYAVHC-OWOAZTCBSA-N 476.481 2.830 0 1 JFAF O=C1CCc2ccc(OCCCCN3CCN(c4cccc5c4OCC(=O)N5)CC3)cc2N1 113398819 IPAFOBZCTHBJBT-UHFFFAOYSA-N 450.539 2.883 0 1 JFAF COc1ccc(C(=O)N2C[C@@H]3CN(c4cnc5cc(F)c(F)cc5n4)C[C@H]3C2)c(-n2nccn2)c1 167202886 KHNZLGDUDGKTRY-GJZGRUSLSA-N 477.475 2.706 0 1 JFAF O=C1C2=NCCC3(C=C(Br)C(O)C(Br)=C3)[C@@H]2C2=NCCc3c[nH]c1c32 169723189 QXUXAEXUXBGJFY-YAJMATIESA-N 465.145 2.936 0 1 JFAF C[C@H](Nc1nc(N)nc(N)c1Cl)c1nc2c(F)ccc(Cl)c2c(=O)n1-c1ccc(N)nc1 220871340 PQDLHRVPXZBOAV-ZETCQYMHSA-N 476.303 2.936 0 1 JFAF Cc1cnc(NC(=O)c2cc(Oc3ccc(C(=O)N(C)C)nc3)c3c(c2)O[C@](C)(CO)C3)cn1 473131878 PTZFDHDBIJFBGR-DEOSSOPVSA-N 463.494 2.612 0 1 JFAF O=C1[C@@H]2Cc3nc[nH]c3[C@](c3ccccc3CN3CCCCC3)(C3CC3)N2C(=O)[C@@H]2CCCN12 963209892 YVZXMZYKRJJHQJ-VMODYCNZSA-N 459.594 2.807 0 1 JFAF O=C(Cc1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F)NCCc1cn[nH]c1 1772654088 UWGQNVKEQMCXMS-UNMCSNQZSA-N 480.540 2.951 0 1 JFAF C[C@@H](O)CNC(=O)c1ccc2nc(C(O)(c3ccccc3)c3ccccc3)n([C@H]3CCNC3)c2c1 1857599905 BYNNHMUAPTZCCL-XXBNENTESA-N 470.573 2.966 0 1 JFAF O=C(Nc1cc(Cn2c(=O)nc(O)c3ccccc32)cnc1F)[C@H]1CCN(Cc2ccncc2)C1 1857628398 CHRQYHKDXOIBPC-SFHVURJKSA-N 474.496 2.540 0 1 JFAF NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccccc3)[C@H](Cc3ccccc3)C2)cc1 1857749631 IVMDIDRARXJLRE-JOCHJYFZSA-N 463.559 2.544 0 1 JFAF COCCNC(=O)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)C(C)C 2356546316 HKUFPGQNVOMVRJ-ZDXQCDESSA-N 474.561 2.541 0 1 JFAF COC(=O)[C@H]1CN(Cc2ccc(OC)cc2)CCS(=O)(=O)N1Cc1ccc(Cl)cc1 263590613 BWXYSLDNROSQQH-HXUWFJFHSA-N 452.960 2.538 0 3 JFAF CCCOc1ccc([C@@H]2CN3C(=O)CN(CCO)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1OC 2131051 KAUMSNXQDPMGNS-UZTOHYMASA-N 477.561 2.989 0 1 JFAF biogenic O=C1Nc2ccc(-c3cccc(C(F)(F)F)c3)cc2C(=O)N2CCN(C(=O)[C@H]3CCCN3)C[C@@H]12 4236061 SXBKZUDARYHBLE-UXHICEINSA-N 472.467 2.730 0 1 JFAF biogenic CN1C(=O)[C@H](NC(=O)Nc2cccc(Nc3nnn[nH]3)c2)N=C(c2ccccc2)c2ccccc21 13746705 YXTIUUVICVMNIF-NRFANRHFSA-N 467.493 2.905 0 1 JFAF COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC(C)=O)[C@@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC(C)=O 26726377 MSQBQZGJGPJCMT-LTFXSFKNSA-N 484.457 2.897 0 1 JFAF C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCN(CC3(C(N)=O)CC3)CC2)cc1)C(F)(F)F 37868583 FAVXIEFZKPJZRT-NRFANRHFSA-N 453.505 2.791 0 1 JFAF in-vivo O=C(Cn1c(-c2ccccc2)nc2ccc(OCCCN3CCC(O)CC3)cc2c1=O)NCC1CC1 58591605 FSYKPCHOXALIGE-UHFFFAOYSA-N 490.604 2.815 0 1 JFAF COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](C)C(N)=O)cs1 82070708 KPHRIWJJAGCLPK-CQSZACIVSA-N 453.524 2.803 0 1 JFAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(Cc1cncnc1)[C@H](C)CO2 95686964 QWTDQUWZAFGKHA-PNCHPQGNSA-N 469.586 2.831 0 1 JFAF COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)c1ccccc1)C[C@H](C)[C@@H](OC)CN(C)C2=O 95687879 FEXKEGJTJVQMKV-GLDPYIMESA-N 497.592 2.918 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CC2)Oc2ncc(-c3cccc(F)c3)cc2C1=O 95701562 BPYSZJNFGVGAPK-VVBPWWLESA-N 455.530 2.976 0 1 JFAF CCNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Cc4ccccc4)cc3C(=O)N2C)O1 95888933 GXKWPSLWOYKDML-RRPUWOKSSA-N 465.550 2.775 0 1 JFAF CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CCOc2ccc(O[C@H]3CCOC3)cc21 96282239 IAAHLOVZZNRUJD-TWDDROGUSA-N 476.520 2.654 0 1 JFAF C[C@@H]1C[C@]2(C)CC(=O)[C@@H]1[C@H]1C(=O)N(OCCCN3CCN(c4ccccc4F)CC3)C(=O)[C@@H]12 101177871 BSIWBLLWIUFSRD-ADOCHCGOSA-N 457.546 2.506 0 1 JFAF C[C@@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@H]1C[C@H]3O 118915464 RFDAIACWWDREDC-QALCHPCZSA-N 465.631 2.565 0 1 JFAF endogenous,in-man CCC[C@]1(C(=O)OC)N[C@@H](c2ccc(OC)c(OC)c2)[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]21 169299375 FRBXZKHVONDOQG-CQAGSAPUSA-N 496.516 2.595 0 1 JFAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(NCc4ccc(Cl)cc4Cl)nc23)N1 205039261 SBIPMWPTTMEOBR-RZNTYIFUSA-N 459.297 2.798 0 1 JFAF O=C(O)CNC(=O)C1=C(O)CCN(Cc2ccc(Oc3cccc(OC(F)(F)F)c3)nc2)C1=O 208176987 NIVXUOKKMDWWBG-UHFFFAOYSA-N 481.383 2.518 0 1 JFAF COC(=O)c1cc(Br)c2[nH]c(COc3ccc(S(N)(=O)=O)cc3C)nc2c1 586930501 QGPHMZQTJWPKRJ-UHFFFAOYSA-N 454.302 2.647 0 1 JFAF N=c1[nH]c2nc(-c3ccccc3NS(=O)(=O)c3ccc4c(c3)OCCO4)nc-2c(Cl)[nH]1 586950011 LYCUSZIYLRCCGA-UHFFFAOYSA-N 458.887 2.609 0 1 JFAF CC(C)(C)OC(=O)N1CC2(CNC(=O)C[C@@]23Oc2ccccc2C(=O)[C@@H]3C(=O)c2ccco2)C1 587591478 FPEOHOOHMUBIBL-CLOONOSVSA-N 466.490 2.850 0 1 JFAF CC1=C(/C=C/C(C)=C/C=C\C(C)=C\C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1 936070069 MTGFYEHKPMOVNE-RMLCPLIFSA-N 476.566 2.953 0 1 JFAF in-vitro COc1ccc([C@H]2N[C@H](C(=O)O)Cc3c2cnc2ccccc32)cc1OCCN1CCOCC1 963239111 ZTWRHKVPADRMTQ-WIOPSUGQSA-N 463.534 2.643 0 1 JFAF COc1ccccc1N1CCN(C[C@@H]2CN3CC[C@H]2C[C@@H]3CNS(=O)(=O)c2ccc(C)cc2)CC1 2356298135 WHXKXEBLGLYOAQ-RBZQAINGSA-N 498.693 2.815 0 1 JFAF C[C@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)[C@@H]1CC[C@@H]2[C@@H](CCC(=O)O)C(=O)CC[C@@]12C 2356588193 LKMWLHGSNVUBOQ-AZJKHSHQSA-N 453.532 2.713 0 1 JFAF O=C(NCC(=O)N(c1ccc2c(c1)OCO2)[C@@H](C(=O)NC1CCCC1)c1ccncc1)c1ccco1 6545872 WYZOOOZKCRZWBU-XMMPIXPASA-N 490.516 2.966 0 3 JFAF COc1cccc(N2CCN(C(=O)[C@H]3[C@@H]4C(=O)N(Cc5ccccc5Cl)C[C@@]45C=C[C@H]3O5)CC2)c1 102778290 BYZCBTXPYHQRRF-UDFVPUEDSA-N 493.991 2.979 0 3 JFAF CCOc1cc(OCC)cc(C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)NCc2ccncc2)c1 198621852 FQGPPRDOBMLGFV-ZEQRLZLVSA-N 494.592 2.791 0 3 JFAF CC(=O)N1CCC(Oc2ccc([C@H](Oc3ccc4c(c3)CN(C(=N)N)CC4)C(=O)O)cc2)CC1 13782200 BJPVWSFKCREITM-QHCPKHFHSA-N 466.538 2.533 0 1 JFAF N=C(N)c1ccc2[nH]c(-c3cc([C@@H](CC(=O)O)C(=O)O)cc(-c4cccc(C(N)=O)c4)c3O)nc2c1 28572522 CBYXBTCUKCVBGI-MRXNPFEDSA-N 487.472 2.628 0 1 JFAF CC(=O)Nc1ccccc1CNc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1C(N)=O 42887339 PVMSXHPUDKCGIP-UHFFFAOYSA-N 461.526 2.726 0 1 JFAF Cc1ccccc1OCCCN1CCN(C[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1 45289620 PHVVKNHJXXFSOT-RUZDIDTESA-N 471.552 2.839 0 1 JFAF CC(=O)c1cc(C(=O)N2CC[C@@H](O)C2)c(Nc2ccc(I)cc2F)n1C 53276505 HOHLPTJEIQIUPM-GFCCVEGCSA-N 471.270 2.922 0 1 JFAF Cc1ccc(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4c(C)ccnc43)CC2)cc1 66156954 RFWIIYGEWIILKE-UHFFFAOYSA-N 472.593 2.595 0 1 JFAF CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2c(C)cc(C)cc2C1=O 82165358 OSBWJRYYXLSXFT-GBXCKJPGSA-N 472.630 2.731 0 1 JFAF CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1[C@@H](C)CC 82236728 XOHQFYJRYSHXLC-LDQXTDLNSA-N 479.021 2.766 0 1 JFAF CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(c1ccccc1)c1ccccc1)C(C)C 84725163 JONNIXCNDNCDHK-OPXMRZJTSA-N 478.637 2.674 0 1 JFAF Cc1cc(OC(=O)c2ccc(OC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-])cc2)n(-c2ccccc2)n1 95556187 QKGTWTIAOYBPEL-GOSISDBHSA-N 458.383 2.564 0 1 JFAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@H](C)N(C(=O)C2CC2)C[C@@H]1C 95689445 ZNOAHICTVVWKDV-KXNSMUHISA-N 498.580 2.978 0 1 JFAF CCC(=O)N(C)C[C@@H]1Oc2cc(-c3cccc(OC)c3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C 95703484 UPJYKYJWMGXMSY-IXFSTUDKSA-N 490.622 2.999 0 1 JFAF CCC(=O)N(C)C[C@H]1Oc2cc(-c3cccc(OC)c3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C 95703485 UPJYKYJWMGXMSY-IUKKYPGJSA-N 490.622 2.999 0 1 JFAF CCCNC(=O)N(C)C[C@H]1Oc2cc(-c3ccncc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 95709175 LNJQWCKPGLHYSE-KGVIQGDOSA-N 490.626 2.569 0 1 JFAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NS(C)(=O)=O)ccc2O[C@H]1CN(C)CC1CCCCC1 95861770 LTNHNOIOHRFJQX-IXFSTUDKSA-N 481.659 2.790 0 1 JFAF CN(C)C(=O)c1cccc(-c2ccc([C@H]3[C@@H](CO)N4C(=O)CN(C(=O)Cc5ccccc5)C[C@@H]34)cc2)c1 95871432 FMTIHTNCBVCFBC-IWVFXYMLSA-N 497.595 2.796 0 1 JFAF CN1[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]1[C@@H](C(=O)NCc1ccc(F)cc1)[C@@H]2CO 95879730 FJPFKPFSMCNBRB-AZOUXBGGSA-N 451.542 2.855 0 1 JFAF COc1cc(O)c2c(c1)O[C@H](c1ccc3c(c1)O[C@@H](CO)[C@H](c1ccc(O)c(OC)c1)O3)[C@@H](O)C2=O 96908591 MYYFXVDERGWZEA-CPPMQADQSA-N 496.468 2.666 0 1 JFAF CCOC(=O)[C@H]1Sc2nnc(-c3ccc(S(=O)(=O)c4ccc(Cl)cc4)cc3)n2NC1=O 102075665 XVOZOKOVADOUIQ-HNNXBMFYSA-N 478.939 2.539 0 1 JFAF O=C(Nc1ccc(C2=CCN(C(=O)[C@H]3CCS(=O)(=O)C3)CC2)nc1)N1Cc2ccccc2C1 166243213 JWYUFXVQMWVEOF-FQEVSTJZSA-N 466.563 2.680 0 1 JFAF COc1cc([C@@H]2Oc3cc([C@H]4Oc5cccc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O 169356537 HCXDBJFCFDRRNT-AKAGGGOCSA-N 466.442 2.657 0 1 JFAF Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@@H]2NCCO[C@@H]2CC1 169699447 JUTZSNPFHQLFAF-GOEBONIOSA-N 489.552 2.614 0 1 JFAF COc1ccc(C(=O)OC2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 202169907 VILVWPAQFYCZIX-DEOSSOPVSA-N 472.492 2.774 0 1 JFAF COc1cccc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C2(C)COC2)c1 207341488 CQIBRHQYWMKXCL-QHCPKHFHSA-N 465.506 2.632 0 1 JFAF CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCc2ccc(F)cc2[C@@H]1C(=O)Nc1c(F)cccc1F)C(C)C 211033307 RRQHSAJDWNSTCR-PRPYNDMISA-N 490.526 2.917 0 1 JFAF N#Cc1cc(COC(=O)N2CCC(NC(=O)CCCc3cn[nH]n3)CC2)cc(C(F)(F)F)c1 217439790 OTQCFKGHQGIJNY-UHFFFAOYSA-N 464.448 2.935 0 1 JFAF C/C=C(/C)C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(COC(C)=O)[C@H](O)[C@@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C 238745469 ZYCAGKYWXRKLSN-YYVDBFIASA-N 472.578 2.903 0 1 JFAF COc1ccccc1CC(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1O 299880378 MESMRQVYZQXPEI-MOUTVQLLSA-N 466.578 2.844 0 1 JFAF Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C(=O)O[C@@H](C(=O)NC(C)(C)C)c1no[n+]([O-])c1C)O2 1857635418 QCJLHULFNJDTBG-AUSIDOKSSA-N 461.515 2.530 0 1 JFAF O=C1CCN=C(SCc2cc(=O)oc3cc(OS(=O)(=O)c4ccc(F)cc4)ccc23)N1 1857640063 OCVXMNPDRMSVJG-UHFFFAOYSA-N 462.480 2.809 0 1 JFAF CCS(=O)(=O)c1ccc(OCCO)c(-c2cn(C)c(=O)c3ccc(-c4cnn(C)c4)cc23)c1 1857642814 CAISPYQAAZOGNK-UHFFFAOYSA-N 467.547 2.771 0 1 JFAF Cc1cc(OCc2cccnc2)c(C)c2c1CC[C@H]([C@H](C)C(=O)NCCN1CCOCC1)[C@@H]2O 2356310752 IJJYMOXDLBPIEH-CNPGNWEMSA-N 467.610 2.958 0 1 JFAF COC(=O)c1c2ccoc3c-2c2c1C(=O)[C@@]1(O)C[C@@]4(CC(C)=O)N(C[C@@H]1C)C[C@H](CC3)[C@@]24C 2356426558 FEMMUEBHMHVLHN-XDTMZDRASA-N 451.519 2.992 0 1 JFAF CN(C)CC(=O)N1CCN2C(=O)c3cc(-c4cccc(C(F)(F)F)c4)ccc3NC(=O)[C@H]2C1 4236079 FSVGOHGWGVUWCG-LJQANCHMSA-N 460.456 2.539 0 1 JFAF biogenic COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCCN4CCOCC4)CC(=O)N23)cc1 15955213 JPTZDHXRMSBSBJ-SQHAQQRYSA-N 488.588 2.584 0 1 JFAF biogenic COc1ccc2nccc(-n3cc4c(n3)CC[C@@H](NCc3ccc5c(n3)NC(=O)CO5)C4)c2c1 28817448 OIGYEYCIJHXZFJ-MRXNPFEDSA-N 456.506 2.802 0 1 JFAF COc1cc(Nc2ncnc3[nH]nc(OCCN4CCC(O)CC4)c23)ccc1OCc1ccccn1 29128864 VMDUWDNQTGHKSN-UHFFFAOYSA-N 491.552 2.915 0 1 JFAF O=C(OCc1ccccc1)[C@@H]1CCCN1C(=O)CN(c1nc(Cl)nc2[nH]cnc12)C1CC1 45385643 NOSIDYCSMIEJRR-INIZCTEOSA-N 454.918 2.710 0 1 JFAF O=C(O)CC[C@@H](NC(=O)c1cccc(COc2ccc(/C=C3\SC(=O)NC3=O)cc2)c1)C(=O)O 73198529 YWMQNAUCRDBAFA-LVSMMTLPSA-N 484.486 2.637 0 1 JFAF COc1cc2nc(N3CC[C@H](NC(C)=O)C3)nc(NCc3ccc4c(c3)OCO4)c2cc1OC 82136585 NVEXMJXIQXXLJP-INIZCTEOSA-N 465.510 2.703 0 1 JFAF COc1cc(-c2nc(N3CCOCC3)ncc2C(=O)NCc2ccccc2)cc(OC)c1OC 82144402 ZUNNACUECKBKAU-UHFFFAOYSA-N 464.522 2.936 0 1 JFAF O=C(Cc1ccccn1)N[C@H]1CC[C@@H](CCNC(=O)c2cc(Cl)cc(Cl)c2)O[C@@H]1CO 95675224 KCRDNBZRFZAOKR-SLFFLAALSA-N 466.365 2.776 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(C(=O)NC(C)C)C[C@H]1C 95679583 ZGRPFHAQFUGOCY-DRSNIGMVSA-N 474.602 2.959 0 1 JFAF CCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3cc(C)on3)cc2OC[C@@H]1C 95690366 ILZDYFIBDLQWDD-WCJKSRRJSA-N 486.569 2.978 0 1 JFAF COCC(=O)N1CC2(C1)CN(Cc1cccc(F)c1)[C@@H](CO)c1c2c2ccc(OC)cc2n1C 95796494 PFBNECICYFISDX-QFIPXVFZSA-N 467.541 2.602 0 1 JFAF CCN1[C@@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NCCc1ccncc1 95879371 YAJAHTMIJUHNRX-VLYJIQRVSA-N 462.594 2.543 0 1 JFAF C[C@@H]1C=NC(S(=O)(=O)N2CC[C@@H]3[C@H]2c2cc(-c4ccc(F)cc4)ccc2N(C)[C@H]3CO)=N1 100136595 UQGZZSUIIYPYNY-ZKZNVZPYSA-N 456.543 2.825 0 1 JFAF Cc1c(Cl)cccc1S(=O)(=O)NC(C)(C)CC(=O)NC1[C@H]2CC3C[C@H]1CC(C(N)=O)(C3)C2 103269473 JEMYWOKXSQSBLH-GQBJFBHNSA-N 482.046 2.892 0 1 JFAF CN1CCC[C@H](C(=O)OCC(=O)[C@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)C1 136748973 FMTCXQTXVCANEY-QCCPHWOYSA-N 487.637 2.674 0 1 JFAF CCCCC[C@H](C)CCCCCCCCCCOC[C@H](O)COC1[C@H](O)[C@H](O)[C@@H](O)[C@H]1O 621430915 LEUWAUVLSUAMFL-ZJCHSKCTSA-N 462.668 2.934 0 1 JFAF C[C@]1(COc2ccccc2OCC(=O)O)N[C@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962634423 JYCQADKJAJTPKC-RNODOKPDSA-N 455.385 2.942 0 1 JFAF COc1cc(Cl)nc(NC(=O)NS(=O)(=O)Oc2ccccc2C(=O)Oc2ccccc2)n1 1857610234 FVZWYVNDCXZFLH-UHFFFAOYSA-N 478.870 2.803 0 1 JFAF c1cc(-c2nc(-c3ccc(N4CCOCC4)nc3)cc(N3CCC(N4CCOCC4)CC3)n2)ccn1 1857612247 DOOGYQCPRZHACX-UHFFFAOYSA-N 487.608 2.738 0 1 JFAF O=C(C[C@@H]1C[C@@H]2O[C@H](CNC(=O)Nc3cccc(Cl)c3)[C@H](O)[C@H]2O1)NCc1ccc(F)cc1 2356288596 HVOYHMXFQKNZFW-GVMRPCBKSA-N 477.920 2.593 0 1 JFAF COc1ccc(CN2C(=O)[C@@H](CC(=O)NCc3cccs3)CC(C(=O)N3CCOCC3)=C2C)cc1 61921959 LAKZYRWUQOMOIT-HXUWFJFHSA-N 497.617 2.945 0 3 JFAF O=C(O)c1cn(C2CC2)c2c(OC(F)F)c(N3CCN(c4ncccn4)CC3)c(F)cc2c1=O 834169 XPIOXYHBJMSKMA-UHFFFAOYSA-N 475.427 2.892 0 1 JFAF CCOC(=O)C1CCN(S(=O)(=O)c2cc(Br)cc3c2N(C(=O)CC)CC3)CC1 4758428 MDXVPIYIYKXGBC-UHFFFAOYSA-N 473.389 2.712 0 1 JFAF CCCC[C@H](C)[C@@H]1CC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C)C(=O)N[C@H](C(C)C)C(=O)O1 13375769 OVLSBHCZQRFSPZ-BNEIABFKSA-N 473.614 2.501 0 1 JFAF biogenic CCCn1c(=O)c2[nH]c(-c3cc(NC(=O)[C@@H](C)c4ccccc4)nn3C)nc2n(CCC)c1=O 13559718 KRUNMPJEYMUFHP-HNNXBMFYSA-N 463.542 2.849 0 1 JFAF CCCn1c(=O)c2[nH]c(-c3cc(OCC(=O)Nc4ccc(C)c(C)c4)nn3C)nc2n(CCC)c1=O 13559754 FCMUQGWJTIVYIU-UHFFFAOYSA-N 493.568 2.741 0 1 JFAF in-vitro CN1C(=O)C[C@]2(C1=O)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1ccc(F)cc12 13601171 HWSQZQUZUVSODM-FQEVSTJZSA-N 463.234 2.536 0 1 JFAF O=C(Cc1cccs1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 29132268 WRHNLIOZZWRRPX-HFXSLSFNSA-N 466.603 2.745 0 1 JFAF CCOC(=O)C1=C/C(=C\C[n+]2cc[nH]c2)c2c(cc3c(c2OC)[C@@H]2C=CC[C@@](C)(O)[C@H]2O3)O1 85595007 BOGFXRPHPGLQOJ-SUUCQDMISA-O 451.499 2.789 0 1 JFAF biogenic,in-vitro COc1ccc(CC2=NN3C([C@@H](CCc4ccccc4)[C@@H](C)O)=N[C@H](C)[C@@H]3C(=O)N2)cc1OC 95570194 OEARZJQHCLLMGS-XBFDIVRLSA-N 464.566 2.791 0 1 JFAF COCc1cn(CC[C@H]2CC[C@H](NC(=O)Nc3ccc(C(F)(F)F)cc3)[C@@H](CO)O2)nn1 95678080 ZOURSNKVQGBTHH-FGTMMUONSA-N 457.453 2.564 0 1 JFAF CO[C@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H](C)N(C(=O)C2CCCC2)C[C@H]1C 95679175 SZILYABJVRCWHA-JLHGSKIFSA-N 495.642 2.581 0 1 JFAF C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)CCC(F)(F)F)ccc2O[C@@H]1CN(C)C 95838364 KUNCVPRJUHPEOE-YZVOILCLSA-N 459.509 2.678 0 1 JFAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2cc(F)ccc2F)O1)NCc1ccccc1 95885188 QBXWTYXVQMGMFH-KOVSNXQUSA-N 460.521 2.781 0 1 JFAF Cc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CCn3cc(-c4cccc(F)c4)nn3)O[C@@H]2CO)cc1 95905232 DVIGMZYSDFWLIC-IEIRFRATSA-N 474.558 2.670 0 1 JFAF NC(=O)C12CC3C[C@H](C1)C(NC(=O)C1(N4CCN(c5ccc(C(F)(F)F)cn5)CC4)CC1)[C@H](C3)C2 100066660 TZQSUCROPTURHG-FWKLOJAZSA-N 491.558 2.551 0 1 JFAF CCc1cc(-c2noc(-c3ccnc(CC(C)C)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO 103244042 FIZLCOHGMMUGTO-NRFANRHFSA-N 468.554 2.716 0 1 JFAF CCOC[C@H](Oc1ncnc2c1cnn2-c1ncccc1Cl)C(=O)Nc1ccc(C)cn1 114685583 WTGDOBVQFDJVDE-INIZCTEOSA-N 453.890 2.990 0 1 JFAF CC1(S(=O)(=O)n2cc3c(n2)CN([C@H]2CCO[C@H](c4cc(F)c(F)cc4F)[C@@H](N)C2)C3)CC1 142728822 TWFBZRZOOKTCAT-YHJVDBJQSA-N 470.517 2.594 0 1 JFAF CCC(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(COC(=O)C(C)C)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C 238746916 JKKMLPTVKDIBRS-ANAZONQPSA-N 474.594 2.983 0 1 JFAF COc1cc([C@@H]2Oc3cc([C@@H]4Oc5cccc(O)c5C(=O)[C@H]4O)ccc3O[C@@H]2CO)ccc1O 299814029 HCXDBJFCFDRRNT-GATIMQMVSA-N 466.442 2.657 0 1 JFAF CC[C@H](C)[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1 299878610 JJNZHRROOHSKMJ-HBUYNFGHSA-N 482.625 2.669 0 1 JFAF C[C@@]1(COc2ccccc2OCC(=O)O)N[C@@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962634425 JYCQADKJAJTPKC-XCLFUZPHSA-N 455.385 2.942 0 1 JFAF Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1[C@H]1OC[C@@](C)(CO)CO1 1772580578 PVBJCDPJXXAJCM-BGYRXZFFSA-N 465.482 2.700 0 1 JFAF Cc1cc(Nc2nccc(Nc3cccc(S(N)(=O)=O)c3)n2)ccc1N1CCN(C)CC1 1772607019 ZOBDMHGXSCZHMZ-UHFFFAOYSA-N 453.572 2.671 0 1 JFAF CN1Cc2c(C3=C[C@@H]4CN(CC(=O)N5CC(O)C5)C[C@H]4C3)[nH]c3nccc(c23)-c2cc(F)ccc21 1772623108 PBKTVFZFCMOJNZ-IAGOWNOFSA-N 473.552 2.857 0 1 JFAF COc1cc(-n2c3c(c4nc[nH]c(=N)c42)COC3)ccc1NC(=O)Cc1ccnc(C(F)(F)F)n1 1857572113 IXQVSGVURPKDQF-UHFFFAOYSA-N 485.426 2.862 0 1 JFAF COc1cc(C(=O)N2CCOCC2)ccc1N=c1nc(O[C@H]2CCOC(C)(C)C2)c2cc[nH]c2[nH]1 1857612798 PPEKRZNRKJKHGW-KRWDZBQOSA-N 481.553 2.941 0 1 JFAF O=C(NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1CCN(c2ccccn2)CC1)Nc1cccc(F)c1 2356301523 KTYZSAFUPWLASV-VIZSFHNOSA-N 452.578 2.875 0 1 JFAF C[C@H]1[C@@H](C)[C@@H](O)[C@H]2C=CC[C@@H](C)C(=O)[C@](C)(O)C=COC(=O)O[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]13 2356448339 AACRGLGMYMOOSO-UGCAMHDASA-N 497.588 2.928 0 1 JFAF O=C(Nc1ccc(C(=O)Nc2cccc(C3=NCCN3)c2)cc1)c1ccc(C2=NCCN2)cc1 1694630 MXPNWVBCURSUEE-UHFFFAOYSA-N 452.518 2.891 0 1 JFAF COc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1CC[C@H](NC(=O)[C@H]3CCCN3)C[C@H]1C(=O)N2 3840471 BXSOPNGMMDKMGE-DQLDELGASA-N 482.968 2.809 0 1 JFAF biogenic CCCCO[C@H]1C[C@H](C(=O)NCc2ccccc2N)N(C(=O)CCNC(=O)OCc2ccccc2)C1 4229519 WUBNYTXCQGDKMA-LADGPHEKSA-N 496.608 2.988 0 1 JFAF COc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)cc1Cl 8598931 LSXSMMPGAPNMCW-UHFFFAOYSA-N 451.932 2.931 0 1 JFAF O=C(O)C[C@@H](NC(=O)CNC(=O)c1ccc(NC(=O)NCc2ccccc2)s1)c1cccnc1 13441530 SPEGLASITQIUHE-QGZVFWFLSA-N 481.534 2.527 0 1 JFAF CCOC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O 13641643 FSSNONJREOQPMO-UHFFFAOYSA-N 477.569 2.940 0 1 JFAF COc1cc(OCC(=O)NCc2ccc(Cl)cc2)ccc1-c1cc2c([nH]1)c(=O)n(C)c(=O)n2C 13678878 FIBYJINJXUYRHV-UHFFFAOYSA-N 482.924 2.590 0 1 JFAF COc1cc([C@@H]2c3cc4c(cc3[C@@H](CCNCCN(C)C)[C@@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O 22940564 DSLLYIHJPHJURD-GPSVJYLHSA-N 498.576 2.698 0 1 JFAF NCc1ccc(Cl)cc1CNC(=O)Cc1cccc(NCC(F)(F)c2ccccn2)[n+]1[O-] 28521938 GMTNDRQKPSYAEJ-UHFFFAOYSA-N 461.900 2.890 0 1 JFAF COC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O 28952607 FUVFVMOWXCKAEQ-QPPBQGQZSA-N 470.529 2.910 0 1 JFAF CCOCCOC(=O)[C@]1(C(=O)O)Oc2ccc(C[C@@H](C)NC[C@H](O)c3cccc(Cl)c3)cc2O1 29561121 OZEPVEBYPNGSRR-YOQPTCTGSA-N 493.940 2.726 0 1 JFAF OC[C@H]1O[C@@H](n2c(Cl)c(I)c3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O 33505293 OZNVNUAXZMUVAK-UORFTKCHSA-N 478.497 2.818 0 1 JFAF O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCc3cccc(Br)c3)nc(Cl)nc21 45506325 JUPXOEIJARYGJE-JHOKLZQASA-N 450.724 2.767 0 1 JFAF COc1ccccc1CCNC(=O)c1cnc(N2CCN(C(C)=O)CC2)nc1-c1ccccc1 82133946 TYWRJHRVZQBEPU-UHFFFAOYSA-N 459.550 2.793 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2OC[C@@H](C)NC[C@@H]1C 95688280 UUESXPWBZHXRCP-YZZKKUAISA-N 475.611 2.889 0 1 JFAF COCC(=O)N(C)C[C@@H]1Oc2ncc(/C=C/c3ccccc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95728753 IVJWLZRADLCNQL-FJNWQDDMSA-N 467.566 2.577 0 1 JFAF COCC(=O)N1CCC2(CC1)CN(Cc1ccccn1)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12 95798476 CFSXRBMIOZUHJM-QFIPXVFZSA-N 464.566 2.627 0 1 JFAF CCCNC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)CC)C[C@H](C)[C@@H](OC)CN(C)C2=O 95865264 VIRXVMSKLPOFME-FIKGOQFSSA-N 462.591 2.961 0 1 JFAF Cn1cnc(S(=O)(=O)N2CCCCN3[C@H](C2)[C@@H](c2ccc(-c4ccc(F)cc4)cc2)[C@@H]3CO)c1 95873657 NQCBOWANIGSZHM-GIFXNVAJSA-N 484.597 2.840 0 1 JFAF CCCN1C(=O)[C@H]2[C@@H](C(=O)Nc3cccc(OC)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 102977401 ZDOUKWULYSCXNZ-UHSLWEMGSA-N 467.566 2.643 0 1 JFAF CCc1cc(-c2noc(-c3cc(C)c(CN(C)C)s3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO 114774207 GGAZMDZGCAJXLE-SFHVURJKSA-N 488.610 2.554 0 1 JFAF NC1=N[C@@](c2cc(NC(=O)c3cnc(OCc4cnco4)cn3)ccc2F)(C(F)F)[C@H]2C[C@H]2O1 226072297 VITNRXGBCGCIJP-CQURBHOASA-N 474.399 2.629 0 1 JFAF COc1ccc2ncc(F)c(NC(=O)[C@]3(O)CC[C@@H](NCc4ccc5c(c4)OCCO5)CC3)c2n1 299853606 MRQMAVKQTJLRGW-NDQYQSCMSA-N 482.512 2.951 0 1 JFAF CC(C)c1noc(CN2CCC(O[C@H]3CC[C@H](Oc4cnc(S(C)(=O)=O)cn4)CC3)CC2)n1 473086026 ABMCSARJAUPWAN-QAQDUYKDSA-N 479.603 2.758 0 1 JFAF CN(C)c1cccc2c(S(=O)(=O)NCCCC[C@H](N)c3nc4cnncc4[nH]3)cccc12 586943815 LMRYFBJXNHDRMD-KRWDZBQOSA-N 453.572 2.721 0 1 JFAF Cc1ccc(C)c([C@]2([C@H]3CCC[C@@H](C(=O)O)C3)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)c1 963222178 PAKJGGMCWRTYAA-LVPRBECZSA-N 476.577 2.919 0 1 JFAF COc1ncc(-c2ccc3ncn(CCN(C)C)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1 1772592625 PEMZFHLMDPXBAX-UHFFFAOYSA-N 497.552 2.969 0 1 JFAF O=C1C[C@@](O)(C(F)(F)F)c2c(n[nH]c2C2CCN(c3nnc(C(F)(F)F)s3)CC2)N1 1857548808 AFMRJZQXYRRCJC-ZDUSSCGKSA-N 456.372 2.756 0 1 JFAF COc1cc(/C=C/C(=O)O[C@H](C)[C@H]2C(=O)N/C2=C\C(=O)OCc2ccccc2)cc(OC)c1O 1857631374 LMKNYLQZVFJYOA-SEBVKBCJSA-N 467.474 2.728 0 1 JFAF O=C(O)CCc1cnc(N2CCC(c3nc(COc4ccc(-n5cnnn5)cc4)cs3)CC2)nc1 1857756096 JDTUHOADSPKVDO-UHFFFAOYSA-N 492.565 2.889 0 1 JFAF COc1cc(CCC(=O)O[C@H]2[C@H]3C4=CCCN5CCC[C@@H]([C@H]2O)[C@@]45C[C@H](C)[C@H]3OC(C)=O)ccc1O 2356784848 QKLBNMIUTTXAQN-GASHTPCQSA-N 499.604 2.988 0 1 JFAF COc1ccccc1CCC(=O)N[C@H]1N=C(c2ccc(C(N)=O)cc2)c2ccccc2N(C)C1=O 13487011 OQNIWOPBPXXFFL-SANMLTNESA-N 470.529 2.683 0 1 JFAF CC(C)C[C@H](NC(=O)[C@@]1(CC2CCC2)Cc2ccccc2N1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O 13586362 BBTFCGJPBBRQHO-XHNVNVPESA-N 493.551 2.908 0 1 JFAF COC(=O)N1CCC([C@H](NS(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)C(=O)O)CC1 13863400 SBYCYYMPCYJMTP-FQEVSTJZSA-N 462.524 2.572 0 1 JFAF COc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(CCCN3CCOCC3)CC(=O)N12 15956081 FYZNTOAVNPXFCM-KCWPFWIISA-N 488.588 2.584 0 1 JFAF biogenic O=C1[C@@H]2[C@H]([C@@H]3C=C[C@H]2C3)S(=O)(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 25979700 FFDLQGOMELVLNH-JWWGGVBKSA-N 483.556 2.970 0 1 JFAF Cn1cc(-c2ccccc2O)cc(NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)c1=O 29128650 OYXHTTOPLOXRLY-UHFFFAOYSA-N 460.494 2.665 0 1 JFAF COc1ccc(S(=O)(=O)NC[C@H]2C[C@H]3CCN2C[C@@H]3CN2CCc3ccccc3C2)cc1 43527016 AWDFXYUIPJHOCT-AKIFATBCSA-N 455.624 2.742 0 1 JFAF biogenic CNC(=O)CN1Cc2ccccc2N(C2CCN(C3CCC(C(C)C)CC3)CC2)S1(=O)=O 49033232 WHQPFMYEHBORQQ-UHFFFAOYSA-N 462.660 2.979 0 1 JFAF COc1cc2nc(NCCCCNC(=O)c3ccoc3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC 82118488 NKPHEXDOUYOUFT-GOSISDBHSA-N 496.568 2.943 0 1 JFAF CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CC(C)C 82235926 DWDKUMHWDCJLBZ-FCHUYYIVSA-N 472.630 2.811 0 1 JFAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)CC)[C@H](C)CO2 95690764 WKMZWDZZZDEYCM-CSODHUTKSA-N 462.591 2.961 0 1 JFAF CCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4ccc(F)cc4)cc3C(=O)N2C)O1 95888853 CRIFRMPHKNYZEP-UZKOGDIHSA-N 469.513 2.985 0 1 JFAF COc1cc(O)c2c(c1)O[C@H](c1ccc3c(c1)O[C@H](c1ccc(O)c(OC)c1)[C@@H](CO)O3)[C@@H](O)C2=O 96908596 NCHOYOLHWYWSBD-GGLXGSTNSA-N 496.468 2.666 0 1 JFAF O=C1C(=O)N(C[C@H](CO)N[C@@H]2C(=O)N(C3CCCCC3)[C@@H]2/C=C/c2ccccc2)c2ccccc21 169328147 KEYXQQBPWMNKMH-AUSBXXCBSA-N 473.573 2.792 0 1 JFAF Cc1cnc(-c2cc(N3CCn4cc(C(=O)N5CC[C@@H](O)C5)nc4C3)ncc2Cl)c(C)c1 169342741 IUZBTGWDRQVNBY-MRXNPFEDSA-N 452.946 2.837 0 1 JFAF CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2OCC[C@@H]2COCCN32)CCOCC1 221364075 WZPJEEVKCVUDEA-MRXNPFEDSA-N 484.578 2.663 0 1 JFAF Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)O[C@@H](C)F)CC2)c1F 299824203 ATSAXEGMADWFEV-LBPRGKRZSA-N 472.470 2.810 0 1 JFAF CN(C)S(=O)(=O)c1ccc(OCc2nc3ccc(I)cc3[nH]2)cc1 586931436 CPOQCUWWPMONLG-UHFFFAOYSA-N 457.293 2.997 0 1 JFAF CSCC(C)(C)[C@H]1c2ccccc2C[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)N1C(C)=O 961789102 RFLVALDLVZAPRZ-RJGXRXQPSA-N 483.634 2.809 0 1 JFAF COc1cccc2c3c(cnc12)CCN[C@@]31C2=C(C(C)(C)C)NN(C(N)=O)[C@]2(O)c2ccccc21 963040346 WJIYRNLWBHXBOR-SXOMAYOGSA-N 471.561 2.991 0 1 JFAF CC(C)C[C@@H](N[C@@H](C)C(F)F)C(=O)N1CCC[C@H]1C(=O)NCc1ccc2c(=N)[nH]ccc2c1 1911582020 XBPACUGUXSJCLG-BEVDRBHNSA-N 461.557 2.912 0 1 JFAF 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Cc1nc(C)n(-c2cc(N3CC(c4nc5ccccc5n4C)C3)nc(OCc3ccno3)n2)n1 205330929 OLEAHVIUBWTTHY-UHFFFAOYSA-N 457.498 2.732 0 1 JFAF Cc1nc([C@](C)(CO)NC(=O)c2c(C)nc3c(OCc4c(F)cccc4F)cccn23)no1 209436472 BAOJZFHOVCRUGK-QFIPXVFZSA-N 457.437 2.829 0 1 JFAF O=C(N[C@@H](Cc1cnc[nH]1)C(=O)n1ncc2ccc(Cl)cc2c1=O)OCc1ccccc1 587654173 JHXMJBYIZRTEPV-IBGZPJMESA-N 451.870 2.951 0 1 JFAF CCN(CC)c1ccc(-c2nn(C(=O)CCN3C(=O)NC(C)(C)C3=O)c(=O)c3ccccc23)c(O)c1 587666518 CGAGGDYCQSCBOZ-UHFFFAOYSA-N 491.548 2.976 0 1 JFAF O=C1c2cc(-c3nc(NC4CCOCC4)ncc3Cl)ccc2CN1CCN1CCOCC1 1857639312 GWFKQIHFNOHJAK-UHFFFAOYSA-N 457.962 2.676 0 1 JFAF C[C@H](O)CC(=O)Cc1cc(O)cc(O)c1C(=O)O[C@H](C)CC(=O)O[C@@H](C)Cc1cc(O)cc(O)c1 2356795697 MJFXZXHYMQMYRY-SOUVJXGZSA-N 490.505 2.501 0 1 JFAF COC(=O)[C@H]1CN(Cc2ccc(OC)cc2)CCS(=O)(=O)N1Cc1ccc(C(F)(F)F)cc1 263590542 SKMGNZJTEOQSFD-HXUWFJFHSA-N 486.512 2.903 0 3 JFAF CCOCCCn1c(S)nc2cc(C(=O)NC[C@H]3COc4ccccc4O3)ccc2c1=O 2972158 CMHKKTGCFWZUEZ-INIZCTEOSA-N 455.536 2.682 0 1 JFAF O=C(NCCCOc1ccc2nc3[nH]c(=O)[nH]c3cc2c1)N1CCN(Cc2ccc(F)cc2)CC1 26980834 ZCMSTIRNNXRYII-UHFFFAOYSA-N 478.528 2.840 0 1 JFAF CC[C@@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccccc1)CC3 82196475 XYLROMQKMKBNJS-IBGZPJMESA-N 491.592 2.732 0 1 JFAF COc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)C(C)=O)[C@H](C)CN([C@H](C)CO)S2(=O)=O 95729273 MAZCVCOHEDBGAE-QZMQVMSPSA-N 476.595 2.609 0 1 JFAF CSc1ncc2c(O)c(C3=NS(=O)(=O)c4ccccc4N3)c(=O)n(CCC(C)C)c2n1 101789784 QIVINONNYLESEE-UHFFFAOYSA-N 459.553 2.826 0 1 JFAF CC1=C(C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)OC=C[C@@](C)(O)C(=O)[C@@H](C)CC=C[C@H]3[C@@H]1O 253761380 WDDZJZXADGVZLS-ABYVAJHNSA-N 495.572 2.993 0 1 JFAF Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H]3C[C@H](Oc4ccc(Br)cn4)[C@H]2C3)n1 261102253 GOUAQCADINSCHG-XYPHTWIQSA-N 455.316 2.810 0 1 JFAF CC(C)CN(CCc1ccccc1)S(=O)(=O)c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1F 299819138 AHNSFKQIQNCSLL-UHFFFAOYSA-N 497.658 2.797 0 1 JFAF Cc1c(NS(=O)(=O)c2ccc3nc([C@H]4CC[C@@H](N)C4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C 587245873 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C[C@]1(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)CCN1C(=O)COc1ccc(Cl)cc1 61904787 HCVOWSXUUMVPSL-LJQANCHMSA-N 457.335 2.868 0 3 JFAF COc1ccc(Cn2ccc3nc(C)c(C(=O)N4CCN(c5ncccn5)CC4)cc3c2=O)cc1 9686070 IAOUVQKQNQGRLJ-UHFFFAOYSA-N 470.533 2.514 0 1 JFAF CN1C(=O)C2=C(C1=O)c1cn(c3ncccc13)CCOCCOCCn1cc2c2ccccc21 13526871 QEIGKHVPYODGDV-UHFFFAOYSA-N 456.502 2.947 0 1 JFAF CC(C)OP(=O)(COCCn1c(Br)nc2c(N)nc(N)nc21)OC(C)C 26181966 PNJPQIXUWFJUKS-UHFFFAOYSA-N 451.262 2.770 0 1 JFAF COc1cccc(-n2c(=O)n(CC[C@H](N)c3ccccc3)c(=O)n(Cc3c(F)cccc3F)c2=O)c1 28117203 DWLZHBXWLJGLLK-QHCPKHFHSA-N 494.498 2.586 0 1 JFAF C[C@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC(CCO)CC2)C1 29341459 TZRLMHNTMLSNAP-XXBNENTESA-N 485.650 2.801 0 1 JFAF CC(=O)O[C@@]12C=C(C)[C@@H]([C@@H](C)C1)[C@H]1C(=O)N(OCCCN3CCN(c4ccccc4)CC3)C(=O)[C@@H]12 40407973 TWMICGSNKYQXQR-XXRCJBJWSA-N 481.593 2.649 0 1 JFAF O=C(Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)CCC1CCCC1)CC3)N1CCOCC1 82200952 LQUGDSCFGVFSJJ-UHFFFAOYSA-N 495.624 2.706 0 1 JFAF CCCCCC(=O)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(=O)N[C@H](CC)COC)C1 82201509 CKZSMCUTKMRHJZ-GOSISDBHSA-N 485.629 2.998 0 1 JFAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccc(F)cc2)O1)NC1Cc2ccccc2C1 95885671 GYEWYSJKVPWBAD-OJJQZRKESA-N 497.567 2.641 0 1 JFAF Cc1ccccc1S(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)O)O[C@H]1CO2 95893235 RXPZKEATMSRBBD-POAQFYNOSA-N 474.535 2.651 0 1 JFAF Cc1ccc(S(=O)(=O)NCC[C@@H]2CC[C@H](NC(=O)Nc3ccccc3F)[C@H](CO)O2)cc1 95905732 KOOQVDHPRMSONO-NDXORKPFSA-N 465.547 2.533 0 1 JFAF CC(C)[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CC[C@@H](C(=O)c3csc(CN4CCCCC4)n3)[C@@H]21 96902598 RAKWMRLAFIXUGU-HYEGPXJVSA-N 453.630 2.781 0 1 JFAF COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2sccc2COc2ccccc2)n1 103178162 GNUDBRKUCPMLOD-UHFFFAOYSA-N 450.498 2.645 0 1 JFAF CCOc1cccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCCN2CCN(C)CC2)c1 104215746 FJEDOPKEXLBYAH-AHKZPQOWSA-N 493.652 2.997 0 1 JFAF CC1CCN(C(=O)[C@H](CCn2cccc2C#N)NS(=O)(=O)c2cccc3[nH]ccc23)CC1 115079972 BRJXJOWXAFLRTE-NRFANRHFSA-N 453.568 2.837 0 1 JFAF COc1cc2c(c(OC)c1)[C@H]1[C@@H]3CCC[C@@H](C(=O)N1CC2)N3C(=O)C(=O)c1ccc(OC)c(OC)c1 169362010 FSUVKKORMQCXSX-AXHZCLLHSA-N 494.544 2.793 0 1 JFAF CNC(=O)CS(=O)(=O)N[C@@H]1CCc2c(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)cccc21 202711002 PPODUXSCHVKELC-HXUWFJFHSA-N 495.561 2.715 0 1 JFAF COC[C@H]1CCN(c2ncc(-c3ccnc(Nc4ccc(CN5CCOCC5)nc4)n3)cc2C#N)C1 223212355 WJGMSRRHHQAQKJ-IBGZPJMESA-N 486.580 2.854 0 1 JFAF COc1ccccc1NS(=O)(=O)c1ccc2[nH]c(-c3ccc(CS(N)(=O)=O)cc3)nc2c1 586930237 OJRCOVYMVDGXKV-UHFFFAOYSA-N 472.548 2.828 0 1 JFAF CCOC(=O)/C=C1\SCC(=O)N1Cc1cc(-c2ccc3c(O)nc(O)nc3n2)ccc1OC 587564893 YORFNTBRYQZPKF-NVMNQCDNSA-N 468.491 2.592 0 1 JFAF COC(=O)[C@@H]1Cc2ccc(OC)cc2[C@]12N[C@H](C(=O)O)Cc1cc(OC(F)(F)F)ccc12 962647819 YPIHJUDOZDBMHE-WFXMLNOXSA-N 451.397 2.782 0 1 JFAF CCC(=O)N1CCOc2c(cc(-c3cc(OC)cc(OC)c3)cc2C(=O)N[C@@H]2CCCNC2)C1 1772626003 MCQMYPMCKRDJDG-HXUWFJFHSA-N 467.566 2.984 0 1 JFAF Cc1cnc([C@@H]2CN(c3nnc(C(F)(F)F)s3)CCN2C(=O)C2CCS(=O)(=O)CC2)s1 1772627124 KUUPJKRNICTHFN-LBPRGKRZSA-N 495.574 2.537 0 1 JFAF COC(=O)C[C@H]1[C@]2(C)C(=O)CC=C(C)[C@H]2[C@@H](O)[C@H]2O[C@H]3C[C@@H](C4=CCOC4=O)C(C)=C3[C@]21C 2356408608 KUJCQZFHYBVFJM-GXSGNDGNSA-N 456.535 2.675 0 1 JFAF CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H]2[C@@H](CC=C3C[C@@H](O)CC[C@@]32C)[C@]2(O)CC[C@@H]([C@@H](C)O)[C@@]12C 2356752910 CWEANCOHUGXOCA-DIKKGXLOSA-N 450.572 2.505 0 1 JFAF Cc1ccccc1S(=O)(=O)N1C[C@H]2[C@H]3C(=O)N(C)C(=O)[C@H]3CC(=O)[C@H]2[C@@H]1c1ccc(Cl)cc1 95571199 ZOERKURXDYEXEX-NXQKYAITSA-N 486.977 2.830 0 3 JFAF COCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2cc(OC)c(OC)c(OC)c2)C1=O 16042856 WXCIUMYJFAOKBG-CPJSRVTESA-N 493.560 2.915 0 1 JFAF biogenic O[C@H](CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Cn1cnc2c(-n3cccn3)ncnc21 22937590 LWMZHFVRUBBCJI-XMMPIXPASA-N 494.603 2.780 0 1 JFAF O=C(C[C@H]1CCc2cc(I)cc3[nH]c(=O)c(=O)n1c23)Nc1ccccc1 29325234 LZUNCUOQZQEUMA-CQSZACIVSA-N 461.259 2.811 0 1 JFAF COCCn1c(=O)c(NCc2cccc(C(=O)O)c2)c2n(c1=O)C[C@H](CC1CCCCC1)N2 82206116 MOTBKBUZWYXJCL-IBGZPJMESA-N 456.543 2.731 0 1 JFAF CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cccc(Cl)c2C1=O 82236701 MOBAVQFLWLAJBE-VGSWGCGISA-N 479.021 2.768 0 1 JFAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(C(=O)NC(C)C)C[C@@H]1C 95679584 ZGRPFHAQFUGOCY-HOIFWPIMSA-N 474.602 2.959 0 1 JFAF COCC(=O)N(C)C[C@H]1Oc2cc(-c3ccc(C)cc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C 95715460 HHUWVPUKASKKRS-SFYKDHMMSA-N 490.622 2.535 0 1 JFAF C/C=C/c1ccc2c(c1)O[C@@H](CN(C)CC1CCOCC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O 95733953 PJAYKLYFYLNPHZ-OGKFIPCTSA-N 466.644 2.847 0 1 JFAF CCCNC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)CC)cc2OC[C@@H]1C 95865193 WYILBQVQDSLHTR-FIKGOQFSSA-N 462.591 2.961 0 1 JFAF COc1ccccc1-c1ccc2c(c1)[C@H]1[C@H](CCN1S(=O)(=O)c1cn(C)cn1)[C@H](CO)N2 95878271 FQPXURNCRQIZEV-DHJUGAMNSA-N 454.552 2.634 0 1 JFAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2nccs2)O1)NCc1ccc(Cl)cc1 95885592 VGHPQXJRMURGME-WCIQWLHISA-N 466.003 2.612 0 1 JFAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccccc2)O1)N[C@H]1CCN(Cc2ccccc2)C1 95885965 SNPRHMRNSNFAAR-JKFQQTEHSA-N 493.648 2.577 0 1 JFAF NS(=O)(=O)c1ccccc1NS(=O)(=O)/C=C/c1ccc(OC(F)(F)C(F)F)cc1 147531686 BKZLGDOHABYLAO-MDZDMXLPSA-N 454.423 2.983 0 1 JFAF O=C1NCc2cc(-c3n[nH]cc3CN3CCN(c4ccc(C(F)(F)F)cn4)C[C@H]3CO)ccc2O1 148674422 LVDFTSOANSYEKG-SFHVURJKSA-N 488.470 2.776 0 1 JFAF CN(C)C(=O)Cn1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)cn4)cc3)C3CC3)no2)cn1 204647856 CKXBFLPTMVEEMW-DEOSSOPVSA-N 458.526 2.777 0 1 JFAF N=C(N)NCCc1ccc(OCc2ccc(COc3ccc(CCNC(=N)N)cc3)cc2)cc1 299826947 OLKNSEWGNDEXOF-UHFFFAOYSA-N 460.582 2.896 0 1 JFAF COc1ccc(Cc2nc3ccc(Br)c(O)c3[nH]2)cc1S(=O)(=O)N1CCOCC1 586957339 ZBJKOGSLCAKNGI-UHFFFAOYSA-N 482.356 2.651 0 1 JFAF Cc1c(NS(=O)(=O)c2ccc3nc([C@@H](N)[C@@H](C)F)[nH]c3c2)c(=O)n(-c2ccccc2)n1C 587126773 YNCMULWURDWBEM-XIKOKIGWSA-N 458.519 2.519 0 1 JFAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(-c5nn(C)c(O)c5F)[nH]c4c3)cc2)CC1 587155904 VGIWZUYRVAXMJT-UHFFFAOYSA-N 463.517 2.808 0 1 JFAF CC(=O)O[C@H](c1nc2ccccc2c(=O)n1[C@@H]1C[C@]2(OC1=O)C(=O)Nc1ccccc12)C(C)C 1857579779 AZCKWLNGUCCODX-OHUGHZGNSA-N 461.474 2.992 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(C(F)(F)F)cc2)OCc2cnnn2CCCC1=O 61946298 DMKVVNQLOZTLAB-FGSXEWAUSA-N 497.562 2.953 0 3 JFAF COc1ccc(OC)c(S(=O)(=O)N2CCCC[C@@H]2C(=O)N2CCN(c3ccccc3F)CC2)c1 201467856 WUDSUKLQFYSKAW-OAQYLSRUSA-N 491.585 2.735 0 3 JFAF O=S(=O)(CCc1ccccc1)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1 3808032 WYQUFJJNTIGKQS-DEOSSOPVSA-N 470.591 2.949 0 1 JFAF CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)Nc3ccccn3)c21 4765388 GFZDAXPCASSIGR-UHFFFAOYSA-N 466.357 2.946 0 1 JFAF CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1cccnc1 13759559 CSEQELKKZCIQEX-SFTDATJTSA-N 468.554 2.503 0 1 JFAF CC(=O)N1CCC(N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NC(=O)Nc3cccc(C#N)c3)c2=O)CC1 25237677 PUYFBGIISDIGBX-UXHICEINSA-N 474.565 2.794 0 1 JFAF biogenic CCCCS(=O)(=O)NCc1ccc(CC(=O)N(C)[C@H](CN2CC[C@H](O)C2)c2ccccc2)cc1 28470306 QYAKOPWJZZFMIO-LOSJGSFVSA-N 487.666 2.715 0 1 JFAF CCOC(=O)C1CCN(S(=O)(=O)c2cc3c(cc2Br)C[C@@H](C)N3C(C)=O)CC1 40450603 CZOIXWXPUCDAKV-GFCCVEGCSA-N 473.389 2.710 0 1 JFAF CCOCCn1nc(CC)c2nc(N3CCC(C(N)=O)CC3)nc(Nc3cc(C)ccn3)c21 49088842 WCRZNYFZUQOBDV-UHFFFAOYSA-N 452.563 2.574 0 1 JFAF COc1cc2nc(/C=C/c3cccnc3)nc(N3CCC(CCNS(N)(=O)=O)CC3)c2cc1OC 71295592 CUEWFKKSDBVPIS-AATRIKPKSA-N 498.609 2.612 0 1 JFAF CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1C 82236540 XYUGLTISGJBGEB-QFBILLFUSA-N 464.994 2.520 0 1 JFAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)c1ccccn1)CC31CN(C(=O)C2CCC2)C1 95665828 BDBXTZXUAZWGDX-OAQYLSRUSA-N 460.534 2.641 0 1 JFAF O=C(C[C@@H]1CC[C@H](NC(=O)CCN2CCCCC2)[C@H](CO)O1)NCc1ccc(Cl)c(Cl)c1 95677215 LTXSPIFYGNBEMC-YYWHXJBOSA-N 486.440 2.900 0 1 JFAF Cc1noc(C)c1NC(=O)N1C[C@@H](O)COC[C@H]2O[C@@H](CC(=O)NCC3CCCCC3)CC[C@@H]21 95884790 ZRMRXWRKIVBTIW-MXEMCNAFSA-N 478.590 2.519 0 1 JFAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccc(F)cc2)O1)NCCc1ccccc1 95886919 BWMXSZLUKAQIJF-UARRHKHWSA-N 485.556 2.716 0 1 JFAF CNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Nc4ccc(F)cc4)cc3C(=O)N2C)O1 95888719 XSYZRIRFQCAOIM-CUWPLCDZSA-N 470.501 2.986 0 1 JFAF Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CCn3cc(-c4ccccc4F)nn3)O[C@@H]2CO)cc1 95907701 UQNSPHZOCFKNMB-AMHTUMDSSA-N 474.558 2.670 0 1 JFAF COC[C@@H]1C[C@H](C(F)(F)F)CN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCCCF 96271857 NNAOWWXACDVSSQ-STQMWFEESA-N 466.453 2.554 0 1 JFAF CNc1nc(Nc2cccc(NS(C)(=O)=O)c2)nc(Nc2cc(OC)c(OC)c(OC)c2)n1 96273900 VSXOZLIBNAERTR-UHFFFAOYSA-N 475.531 2.798 0 1 JFAF C[C@H]1C=NC(S(=O)(=O)N2CC[C@@H]3[C@H](CO)N(C)c4ccc(-c5ccccc5F)cc4[C@@H]32)=N1 100138313 XWWQXQSAOXPZDK-DCZDKMHXSA-N 456.543 2.825 0 1 JFAF C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F 148032386 FSKRGCZWTPQCDC-QGZVFWFLSA-N 489.551 2.845 0 1 JFAF C/C1=C/[C@@H](C)C[C@@H](O)/C=C\CC/C=C/C(=O)O[C@@H]1[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1 169293403 BZFCGQGIUASCRY-WQOXEDEUSA-N 475.582 2.537 0 1 JFAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N4C[C@@H]5C[C@H]4CO5)ncc3Cl)C2)cc1 261149373 ONFGGUISWXBHRR-OBZTVWKBSA-N 457.962 2.962 0 1 JFAF C[C@@H]1C[C@@H]2[C@@H]3CCC4=Cc5c(cnn5-c5ccncc5)C[C@]4(C)[C@@H]3[C@H](O)C[C@@]2(C)[C@@]1(O)C(=O)CO 299810293 QLVFVCHGFSLOFQ-GTCNQJBQSA-N 477.605 2.959 0 1 JFAF CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4nc(Cl)c(Cl)cc4[nH]3)cc2)CC1 586956836 VSDXEBZVZDUNKT-UHFFFAOYSA-N 454.339 2.785 0 1 JFAF Cc1oncc1C(=O)Nc1ccc(Cc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cc1 587244734 LERBZZXUAWXMMM-UHFFFAOYSA-N 481.534 2.723 0 1 JFAF COc1c(CC(=O)O)c(CC(=O)O)c(OC)n1C[C@H](c1cccc(Br)c1)N(C)C 587939651 KAGAWTPNYZEKBR-MRXNPFEDSA-N 469.332 2.825 0 1 JFAF CC(=O)N1CCc2nc(NC(C)C)c(N3CCC(S(=O)(=O)c4cccc(F)c4)CC3)nc2C1 1772575037 DMHZAYPNRXURFS-UHFFFAOYSA-N 475.590 2.783 0 1 JFAF CC[C@]1(O)CC[C@@H]2[C@H]3C=C[C@@]4(CCC[C@@H]1N24)[C@@H]1C(=C3)OC(=C2OC(=O)C(CO)=C2OC)[C@@H]1C 2356297815 YOTQSKNCJAQPKU-CEUUMAMUSA-N 455.551 2.910 0 1 JFAF CC[C@@H](C)c1nc2c(CCCNC(=N)N)nc(-c3cc4ccccc4[nH]3)cn2c1OS(=O)(=O)O 2356470333 XBLHSHWLYNVYIB-CYBMUJFWSA-N 485.570 2.988 0 1 JFAF CC[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)C(C)C 14951847 ZYQRNUJYGVCLAR-VABKMULXSA-N 464.610 2.761 0 1 JFAF COc1ccc(N2N=C(S(C)(=O)=O)[C@@H]3CCN(c4ccc(C5(CN(C)C)CC5)cc4)C(=O)[C@@H]32)cc1 40392955 JCWCHQSJMSXHAQ-DHIUTWEWSA-N 496.633 2.888 0 1 JFAF COC(=O)Cn1c(=O)c(NCc2cccc(OC)c2)c2n(c1=O)C[C@H](CC1CCCCC1)N2 82205846 MPNRLSLXXPMPGG-SFHVURJKSA-N 456.543 2.568 0 1 JFAF CC(C)[C@@H]1Cn2c(c(NCc3cccc(C(=O)O)c3)c(=O)n(Cc3ccc(F)cc3)c2=O)N1 82206603 GYUHXUZALJKFMC-IBGZPJMESA-N 452.486 2.958 0 1 JFAF COc1cccc(S(=O)(=O)N2CCCCN3[C@@H](CO)[C@@H](c4ccc(-c5cncnc5)cc4)[C@@H]3C2)c1 95873641 TXJKNLVPROBDPP-GSDHBNRESA-N 494.617 2.766 0 1 JFAF CN1C(=O)c2cc(NS(=O)(=O)c3ccccc3Cl)ccc2OC[C@@H]2O[C@@H](CC(=O)O)CC[C@@H]21 95889143 DVJGZENIMVHQNG-LJHODMEESA-N 494.953 2.996 0 1 JFAF Cc1ccccc1S(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)O)O[C@H]1CO2 95893231 RXPZKEATMSRBBD-QRFRQXIXSA-N 474.535 2.651 0 1 JFAF COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N[C@@H](C)c3ccccc3)O[C@H](CO)[C@@H]1O2 95902074 ALLGXHRZPBERLG-ZWLMRGNXSA-N 454.523 2.533 0 1 JFAF O=C(O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)N1CCc2ccccc2[C@H]1CN1C(=O)c2ccccc2C1=O 100114918 UCYOWDUAUOQXTD-FIOBRGGZSA-N 456.498 2.932 0 1 JFAF CN(C)C(=O)c1sccc1Nc1nc(-c2cccc3[nH]ncc23)nc(N2CCOCC2)n1 148122322 FNFPBNSIUIJJAK-UHFFFAOYSA-N 450.528 2.758 0 1 JFAF C[C@@H]1C[C@@]2(C)CC(=O)[C@@H]1[C@@H]1C(=O)N(CCCCN3CCN(Cc4ccccc4)CC3)C(=O)[C@@H]12 169370973 HPEQTWUGEGMZOI-WBYCZGBQSA-N 451.611 2.821 0 1 JFAF COc1ccc([C@H]2[C@@H](C(=O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN(C)C)cc1OC 169687629 UVMLDZXXJXRSSP-VXKWHMMOSA-N 450.491 2.963 0 1 JFAF CN(C)c1cccc(C(=O)N[C@@H]2CC[C@@]3(O)[C@@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@@H]2O6)c1 169692963 RMQSHJZEEHRRBV-QWNBRMDUSA-N 489.616 2.821 0 1 JFAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ccc(CN2CCC(F)(F)CC2)cn1 221665083 WMZLIRFKBWDYTL-HDMKZQKVSA-N 462.501 2.982 0 1 JFAF COc1cc2nc([C@@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2cc1OC 586935756 MXHUVTBFBILSOG-GOSISDBHSA-N 497.577 2.694 0 1 JFAF Cc1ccc(S(=O)(=O)N(C)C2(C(=O)NC3[C@H]4CC5C[C@H]3CC(C(N)=O)(C5)C4)CC2)cc1Cl 653787791 ZIMKPKIDMTTWBA-IRMGSCQOSA-N 480.030 2.598 0 1 JFAF CCN(CC)S(=O)(=O)c1ccc2c(c1)[C@]1(N[C@H](C(=O)C(F)(F)F)Cc3ccccc31)C(=O)N2 962762510 JHAAXUGMRUMNJP-RXVVDRJESA-N 481.496 2.559 0 1 JFAF COc1ccccc1C1=C(C)Oc2cc(O)ccc2[C@@]12c1[nH]cnc1C[C@H]1C(=O)N3CCC[C@H]3C(=O)N12 963216637 FQCXRVAOIKLBTD-CZBREUMFSA-N 498.539 2.949 0 1 JFAF CCNS(=O)(=O)c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCN(C(C)=O)CC3)n2c1 1857766440 CWXCFIKWIFWHEG-UHFFFAOYSA-N 476.002 2.617 0 1 JFAF CN[C@@H](CCO)Oc1ccc(CC[C@H](O)CC(=O)CCc2ccc(O)c(OC)c2)cc1OC 2356360587 JITVBCJLUPSDDU-NBGIEHNGSA-N 461.555 2.602 0 1 JFAF Cn1cccc1C(=O)N[C@@H]1C[C@@H]2C(=O)Nc3ccc(C=Cc4ccc(O)cc4)cc3C(=O)N2C1 2356872848 ZBRFTSABQYPSEE-WZONZLPQSA-N 456.502 2.866 0 1 JFAF CC[C@H]1CN(S(=O)(=O)c2c(C)noc2C)CC[C@H]1CC(=O)NCc1ccc2c(c1)OCO2 5415300 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CC1(C)C[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)C(CO)(CO)[C@@H]5CC[C@]43C)[C@H]2O)C[C@@H]1O 146524809 NZTRQGTTZYQCOS-UKOISIGSSA-N 492.697 2.780 0 1 JFAF NC(=O)c1cccc2c(N[C@H](CCO)c3cccc(N[C@@H](O)c4cc(C5CC5)n[nH]4)c3)ncnc12 166985187 NYBHCJRGCVHVFH-CLOONOSVSA-N 473.537 2.968 0 1 JFAF O=C1[C@@H]2[C@@H](C(=O)N1CCCCN1CCN(c3nccnc3Cl)CC1)[C@@H]1CC[C@@H]2[C@H]2CC[C@H]21 169304986 GNVHTRWGQROSFM-FZWBFHRNSA-N 458.006 2.699 0 1 JFAF O=C(NC1CCC(O)CC1)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3CO)nc12 169704141 RJWUXXDSPBTHTI-WIXQSORDSA-N 453.518 2.736 0 1 JFAF N#CC1(NC(=O)[C@@H]2Cc3ccc(c(Cl)c3)OC/C=C/CCN3CC(F)(F)C[C@H]3C(=O)N2)CC1 205113122 ILIUGTOFZHVHFM-LSXSPUPJSA-N 478.927 2.588 0 1 JFAF CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@]2(F)CO[P@](=O)(OCC(C)C)O[C@H]2[C@@]1(C)F 209649210 HSHXSEXVQHMFIQ-KPENHKBZSA-N 463.378 2.926 0 1 JFAF O=C(NC[C@H]1CCCO1)[C@@H]1C[C@H](O)CN1c1nc(-c2ccc(Br)cc2)cs1 299874454 BKELIVJTCDZCPT-UXLLHSPISA-N 452.374 2.807 0 1 JFAF CC(C)(C)OC(=O)CN1CC[C@]2(C[C@H]1C(=O)O)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587586586 ITOJZMIJHLOMSU-RGIAPHJHSA-N 469.490 2.983 0 1 JFAF COc1ccc(C(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)c(O)c1 653687604 MSWTXGMZPIASCF-UHFFFAOYSA-N 481.480 2.850 0 1 JFAF COC(=O)C(=O)C[C@]1(c2cnn(-c3ccccc3)c2C)NC[C@@H]2CC(=O)N(C)c3cccc1c32 963035431 ROYQFMTVXHUXMW-QLXKLKPCSA-N 458.518 2.610 0 1 JFAF COC(=O)c1c2ccoc3c-2c2c1C(=O)[C@@]1(O)C[C@@]4(CC(C)=O)N(C[C@@H](CC3)[C@@]24C)C[C@@H]1C 2356426557 FEMMUEBHMHVLHN-VKPVMKNPSA-N 451.519 2.992 0 1 JFAF CN1CCN(C(=O)C2=C[C@@H](c3coc4ccccc4c3=O)C[C@@H](OCc3ccc(CO)cc3)O2)CC1 13656912 DZTHNYFKSBMUAM-RLWLMLJZSA-N 490.556 2.990 0 3 JFAF COc1ccc(-n2c(=O)c(CCc3ccccc3)nc3cnc(N4CCN(C)CC4)nc32)cc1 4238916 FSMOIIGKCYDLGU-UHFFFAOYSA-N 456.550 2.721 0 1 JFAF CCOc1ccccc1C1=NO[C@@H](c2ccc(OC)cc2OC)[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4296799 NKPXOCATCVLYCS-YRSQORNKSA-N 481.549 2.931 0 1 JFAF COc1cc(SC)ccc1C(=O)N[C@@H]1CCN2C(=O)[C@H](CC3CCCCC3)NC(=O)[C@H]2C1 25198116 WFDUEFBJGKFAKH-LSTHTHJFSA-N 459.612 2.975 0 1 JFAF biogenic Cn1nnnc1C(/C=C/[C@H](O)C[C@H](O)CC(=O)O)=C(c1ccc(F)cc1)c1ccc(F)cc1 25984569 HPFIYXJJZZWEPC-MIMFYIINSA-N 456.449 2.590 0 1 JFAF in-vitro CC(C)C[C@H](NC(=O)[C@H]1C[C@H](NC(=O)Nc2ccc(F)cc2F)CN1C(=O)CC(C)(C)C)C(N)=O 36353742 DSMGILTYYJJWTG-ZYSHUDEJSA-N 495.571 2.508 0 1 JFAF biogenic COc1cc(F)c2ncc(F)c([C@@H](O)CN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1 36415464 RHYUWDSXUJXJDJ-NRFANRHFSA-N 486.519 2.975 0 1 JFAF CN(C)[C@@H]1CCN(Cc2cccc(Cl)c2)C[C@@H]1CCC(=O)NCCCN1CCOCC1 45365079 XZIHLSGABYLAMP-JTHBVZDNSA-N 451.055 2.711 0 1 JFAF CCOc1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3cn(C(C)C)cn3)C2)cc1OC 64958372 BLIXYODIVIAFFY-SFHVURJKSA-N 464.588 2.588 0 1 JFAF COc1cc(-c2nc(N3CCOCC3)ncc2C(=O)N2CCC(C)CC2)cc(OC)c1OC 82144341 BWNGOHXDXMVLMP-UHFFFAOYSA-N 456.543 2.878 0 1 JFAF Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)NCCO 82197209 PNJVZVHGZSAUIZ-PKTZIBPZSA-N 477.561 2.991 0 1 JFAF O=C(NC[C@H](O)c1ccccc1)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cnccn1 82208648 GIHLGMANBJSCEL-WWNPGLIZSA-N 452.555 2.506 0 1 JFAF COCC(=O)N1CC2(C1)CN(Cc1cccc(F)c1)[C@H](CO)c1c2c2ccc(OC)cc2n1C 95796495 PFBNECICYFISDX-JOCHJYFZSA-N 467.541 2.602 0 1 JFAF O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@@H]2[C@@H](CO)O1)NCC1CC1 95901015 GLTVTIDBZPANQC-PGFDOFGXSA-N 480.517 2.578 0 1 JFAF O=C(Nc1ccc(F)cc1)N[C@@H]1CC[C@H](CCNS(=O)(=O)c2cccc(Cl)c2)O[C@@H]1CO 95904875 XCGQTSQKFVBIMC-MISYRCLQSA-N 485.965 2.878 0 1 JFAF O=C(NCc1ccc(S(=O)(=O)c2ccc(N3CCOCC3)nc2)cc1)c1cc2cnccc2[nH]1 96282768 MBCHPYIALYCBPS-UHFFFAOYSA-N 477.546 2.557 0 1 JFAF NC(=O)C12CC3C[C@H](C1)C(OC(=O)N1CC[C@@H](Nc4ccnc(C(F)(F)F)n4)C1)[C@H](C3)C2 101371225 ZFXRAWMPGVEBDT-YSPLYIDXSA-N 453.465 2.798 0 1 JFAF COc1ccc2nccc([C@@H](O)CN3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)[C@@H](F)C3)c2c1 145345700 YAAHHYJAMOXGRR-NNWRFLSQSA-N 497.596 2.918 0 1 JFAF CC(=O)[C@]1(O)CC[C@]2(O)[C@]1(C)[C@H](OC(=O)/C=C(/C)C(C)C)C[C@@H]1[C@@]3(C)CC[C@@H](O)CC3=CC[C@@]12O 255274218 VWLXIXALPNYWFH-ABWZVTGDSA-N 490.637 2.984 0 1 JFAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H]2CCCC[C@H]2O)N(C(=O)CCNC(=O)OCc2ccccc2)C1 299874073 AURHAMHMTLJDJC-SSGKUCQKSA-N 489.613 2.509 0 1 JFAF CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4ccnc(Cl)c4[nH]3)cccc12 586935185 KCTPEXGZIIPESQ-OAHLLOKOSA-N 472.958 2.726 0 1 JFAF Cc1ccc2c(ccc3nc(C4CCN(C(=O)NC5CCN(S(C)(=O)=O)CC5)CC4)[nH]c32)n1 586955009 CSHIPJWKAPLEIZ-UHFFFAOYSA-N 470.599 2.733 0 1 JFAF O=C1N(Cc2ccc(Br)cc2)c2ccc(Br)cc2[C@]1(O)Cc1nn[nH]n1 653758783 ZIUYKTLEGKZKJK-QGZVFWFLSA-N 479.132 2.702 0 1 JFAF O=C1[C@@H]2Cc3nc[nH]c3[C@@H](c3ccc(Br)c(OC(F)(F)F)c3)N2C(=O)[C@@H]2CCCN12 963218308 RDQXCWNMFGCNLW-HEHGZKQESA-N 485.260 2.918 0 1 JFAF COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CC1CCN(C(=O)CCc2ccccc2)CC1 1857557436 ICCFJZJEMPCZTK-QHCPKHFHSA-N 452.551 2.854 0 1 JFAF O=C1c2ccccc2C(=O)N1CCS(=O)(=O)N1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21 1857772623 RGOPBPYSQKRBIZ-TWRVUUBYSA-N 469.607 2.507 0 1 JFAF COc1ccc2c(c1O)[C@]13CCN(C)[C@@]14C[C@H]2O[C@]4(OC(=O)C=Cc1ccccc1)[C@H](O)[C@@H](OC)C3 2356825995 HUVDKLBPKGWFGX-LJACITJPSA-N 493.556 2.920 0 1 JFAF CN(C)CCNC(=O)[C@@]1(O)c2cc(Br)ccc2NC(=O)N1c1c(F)cccc1F 2457796 FTLCGYRXYIPBFY-IBGZPJMESA-N 469.286 2.602 0 1 JFAF OC[C@@H]1O[C@@H](n2cnc3c(NCCCCC(c4ccccc4)c4ccccc4)ncnc32)[C@@H](O)[C@@H]1O 29413645 HVBSBIIYYXQMFP-WCJVPVSSSA-N 489.576 2.852 0 1 JFAF CS(=O)(=O)c1cc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)cc(C(N)=O)c1 40975389 ISZCBHHDHSQMRQ-UHFFFAOYSA-N 461.887 2.848 0 1 JFAF COc1cccc(N2C(=O)C(Cl)=C(N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2=O)c1 64526879 VJOLSHYNXSNNKP-UHFFFAOYSA-N 455.898 2.565 0 1 JFAF CC(C)(O)[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4ccco4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O 66252612 QCYQTUIEIVHBPM-MJCUULBUSA-N 465.955 2.941 0 1 JFAF CC(C)COc1cc(C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)O)ccc1NC(=O)[C@@H](N)CO 72120366 XZKZQZUUUXLSJC-GMAHTHKFSA-N 493.560 2.558 0 1 JFAF N[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C[C@@H]1CS(=O)(=O)c1ccccc1 73200106 ZUFWFVODTPSFRN-IMFGXOCKSA-N 497.539 2.521 0 1 JFAF CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1C 82236386 DTDVCGWZGXCEFI-MHECFPHRSA-N 480.609 2.876 0 1 JFAF CO[C@H]1C[C@@H]2C[C@@H](N[C@H]3CCOC[C@H]3OC)C[C@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1 95597302 CCHUUIVQSFRZBX-QQENRBFCSA-N 497.558 2.952 0 1 JFAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccncc3)cnc2O[C@H]1CN(C)C(=O)C1CCC1 95701376 OGTSJSSKCCFVDH-JKSBSHDWSA-N 452.555 2.622 0 1 JFAF Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C)O2 95854752 TWUMLXAFJYWUKN-LRDNONRASA-N 459.547 2.717 0 1 JFAF O=C([C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]1N2C(=O)c1ccncc1)N1CCCCC1 95879568 KHQIKLZJUXVIHL-VGCGRUFVSA-N 488.588 2.627 0 1 JFAF CN1C(=O)c2cc(NC(=O)c3cscn3)ccc2OC[C@H]2O[C@H](CC(=O)NCC3CC3)CC[C@H]21 95889408 MSWYPIJXYCOUHC-LDQXTDLNSA-N 484.578 2.692 0 1 JFAF COCCNC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@@H]2[C@H](CO)O1 95900156 YTKBERXWJLPYRP-UNXOBOICSA-N 473.501 2.617 0 1 JFAF N=C(N)Nc1cccc2[nH]c3c(c12)C[C@@]1(O)[C@@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5 100887056 LTENWTKKSMWWCO-LTTQSNNQSA-N 471.561 2.878 0 1 JFAF O=C(C[C@@H]1C[C@@H]2CC[C@@H]1C2)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 101639491 ADZLOUBFGBDJLC-BNDYYXHWSA-N 482.560 2.918 0 1 JFAF COC(=O)[C@H](CS[C@@H]1CC(=O)C[C@H]1NC(=O)Oc1ccccc1)NC(=O)OC(C)(C)C 140065767 GKCMQLGRIICMGX-IXDOHACOSA-N 452.529 2.675 0 1 JFAF CC[C@H](C)[C@@H]1NCCCC/C=C\CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O 169358275 IBAKCVVTOJIOEN-JJVGJMPJSA-N 470.658 2.812 0 1 JFAF NCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(Cl)c(-c4cccc(B(O)O)c4)c3)CC1)CO2 218789894 NWTLTCRLFLGMHT-UHFFFAOYSA-N 476.769 2.712 0 1 JFAF Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@@H](N)C[C@@H](F)C1 219625448 VHHMNEWIYJHDIY-GHMZBOCLSA-N 465.505 2.922 0 1 JFAF COc1cc2nc(N3CC[C@@H](NC(=O)CCc4ccc(F)cc4)C3)nc(NC[C@@H](C)O)c2cc1OC 299885993 WKPIEHJHLZUILL-VQIMIIECSA-N 497.571 2.907 0 1 JFAF N=c1[nH]cc2nc(-c3cc(I)ccc3I)nc-2[nH]1 587178485 DAUSKWJFQRNBHV-UHFFFAOYSA-N 463.020 2.593 0 1 JFAF CC(=O)c1ccc(CCN2NC(Nc3ccccc3)=C3C(=O)N(C)C4=N[C@@H]5CCC[C@@H]5N4[C@@H]32)cc1 653689973 ICHUOQWMUTVJLY-SLSDLSHTSA-N 470.577 2.966 0 1 JFAF COc1cnc2ccc(=O)n(CCN3CCN(Cc4ccc(Br)cc4)CC3)c2c1 653811082 DYKYIGDPWLDUBW-UHFFFAOYSA-N 457.372 2.985 0 1 JFAF O=C([C@@H]1CCCN1)N1CCC2(CCN(c3nccc(NCc4ccc(F)cc4F)n3)CC2)C1 653847477 CMJACRNBDGXILO-FQEVSTJZSA-N 456.541 2.938 0 1 JFAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2nnc(C(F)(F)F)o2)C[C@H]1c1ccc(F)s1 1772604648 NLPAJKFEIXHGQP-NSHDSACASA-N 482.481 2.504 0 1 JFAF CC[C@H]1CCCNC(=O)[C@H](CC)CCC[C@H](C)CC[C@@H]1O[C@@H]1O[C@H](C)[C@H](O)[C@H](NC(C)=O)[C@@H]1O 2356497008 WEVZGKSDDNCUFL-OIJLUAJKSA-N 484.678 2.892 0 1 JFAF CC(C)CC(=O)O[C@H]1[C@@H](O)[C@]2(C)[C@H]([C@H](C)O)CC[C@@]2(O)[C@@H]2CC=C3C[C@@H](O)CC[C@]3(C)[C@@H]12 2356509106 CKLMUKCULCFZQI-DUCMRFRJSA-N 450.616 2.961 0 1 JFAF Cc1noc(C)c1S(=O)(=O)NC(=O)[C@@]1(C)CCN1C(=O)Cc1ccc(Cl)cc1Cl 61908309 MXQPOPPFGVWUTD-GOSISDBHSA-N 460.339 2.637 0 3 JFAF CNC(=S)NS(=O)(=O)c1cc(CCNC(=O)c2cc(Cl)ccc2OC)ccc1SC 13558420 DMHVYOBOMOLFJI-UHFFFAOYSA-N 488.056 2.826 0 1 JFAF CN(Cc1ccc(-c2nnn[nH]2)cc1)C(=O)CNC(=O)c1nc2ccccc2n1Cc1ccccc1 40952134 AKBYZCKEGIWISE-UHFFFAOYSA-N 480.532 2.653 0 1 JFAF CSCC[C@H](NC(=O)CN(c1nc(Cl)nc2[nH]cnc12)C1CC1)C(=O)OCc1ccccc1 45353614 FTOBDESMUQLLDM-INIZCTEOSA-N 489.001 2.956 0 1 JFAF Cc1c2c(=O)n(-c3ccccc3Cl)[nH]c2cc(=O)n1Cc1cccc(N2CCOCC2)n1 64448510 YQYNWIFVDAIJMK-UHFFFAOYSA-N 451.914 2.722 0 1 JFAF Cc1ccccc1-c1nc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]2CCCCNC2=O)co1 82068990 ZSKRGAKBOSBGGU-RTWAWAEBSA-N 460.534 2.776 0 1 JFAF COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)Cc3ccccc3OC)C2)c1 82213802 WLOGIXIKOLHGAZ-HVCNVCAESA-N 498.620 2.956 0 1 JFAF CCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2cc(Cl)cc(Cl)c2)O1 95885324 FRJBJJIOXYNFGS-AKHDSKFASA-N 459.370 2.659 0 1 JFAF O=S(=O)(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1cnc2ccccn12 114602570 IWCRACLNBWLIAL-UHFFFAOYSA-N 470.624 2.825 0 1 JFAF CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC3=N[C@@H]4C[C@H]4N3)[C@@H]2SC1 169365307 MXWZXLNBKSKFJZ-ZQAYVECASA-N 460.559 2.567 0 1 JFAF COc1cc(/C=C\C(=O)NCCCN(CCCCN)C(=O)/C=C\c2ccc(O)cc2)ccc1O 238779413 FOOQYJXGINONCP-QKPPEBSVSA-N 467.566 2.907 0 1 JFAF COc1cc([C@@H]2Oc3cc([C@@H]4Oc5ccccc5C(=O)[C@H]4O)ccc3O[C@H]2CO)ccc1O 254121117 YWWTWUORIVAVBO-VHXCZSFDSA-N 450.443 2.952 0 1 JFAF Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3cc4nc(O)[nH]c4cc3[nH]2)cc1 586952259 GSHCNWNYBRZQEK-SFHVURJKSA-N 486.554 2.998 0 1 JFAF N[C@H](Cc1c[nH]c2cc(Cl)ccc12)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 587079253 IEMLOGQDEFATJW-QGZVFWFLSA-N 459.959 2.961 0 1 JFAF O=C(CNC(=O)OCc1ccccc1)NCc1nc2cc(Br)cc(C(=O)O)c2[nH]1 587227797 XYXZXTDAOWPYOX-UHFFFAOYSA-N 461.272 2.566 0 1 JFAF CCOC(=O)C(=O)C[C@]1(c2c(C)[nH]c(C(=O)OCC)c2C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587438305 NEKMDMBMZMFCIH-CPJLOUKISA-N 469.490 2.982 0 1 JFAF CCN(CC)c1ccc(-c2nn(C(=O)c3nn(C)cc3C(=O)O)c(=O)c3ccccc23)c(O)c1 587666512 CDDAJHFJVSUQNW-UHFFFAOYSA-N 461.478 2.736 0 1 JFAF CC(C)[C@@H](O)CNc1cc(-n2ncc3cc(Cl)cnc32)ncc1C(=O)NC[C@@H](F)C(C)(C)O 1772633857 JBMSAMOLSRLBBB-ZWKOTPCHSA-N 478.956 2.737 0 1 JFAF C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@@H]5O)CC[C@@]43C)C1=CC=C2C1=CC(=O)OC1 2356384079 KQGBJJHWJJTMDH-HDUCQFNOSA-N 486.605 2.793 0 1 JFAF C[C@]12CC[C@H](OC(=O)CCC(=O)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 2356733878 DCFUKJVLJQIHDB-QMPVHPDYSA-N 490.593 2.991 0 1 JFAF COc1cccc(NC(=O)N2CC[C@@H]3CC(=O)N([C@@H](Cc4ccccc4)C(N)=O)CC[C@@H]3C2)c1 2356853575 RHOAZXYIOQGGEU-VIZSFHNOSA-N 464.566 2.884 0 1 JFAF C/C=C(\C)C(=O)NCCN1C2=NC[C@H](Cc3ccc(O)cc3)N2C[C@@H]1Cc1ccc(OC)cc1 13545677 VXHUMLIJAQHWIX-IBOJYLNMSA-N 462.594 2.993 0 3 JFAF COC(=O)[C@H](Cc1ccc(O)cc1)NCCCn1cnc(C(=O)Nc2ccc(C)c(C)c2)n1 61936019 RUVRPINTQSPHKX-NRFANRHFSA-N 451.527 2.617 0 3 JFAF CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCN1CCCC1=O)C(=S)NC)CC(C)(C)O2 765361 USOZEGQSOLZYAW-UYAOXDASSA-N 490.670 2.608 0 1 JFAF CC(C)C[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1 777300 ZPURIHGHFRQWLF-ZEQRLZLVSA-N 484.641 2.893 0 1 JFAF Nc1ccc2c(c1)C[C@H](C(=O)C(=O)O)N(S(=O)(=O)c1ccc(-c3ccc(F)cc3)cc1)C2 13797842 CSLRMNGVKPXZNV-OAQYLSRUSA-N 454.479 2.844 0 1 JFAF COc1cc2c(cc1O[C@@H]1OC[C@@H]3[C@@H](c4cc5c(cc4OC)OCO5)OC[C@@]13OC(C)=O)OCO2 14653819 ZGBQEJGNORPNKC-BEHJKJNDSA-N 488.445 2.586 0 1 JFAF biogenic CC(=O)c1ccc2c(c1)N(C[C@](O)(Cn1cncn1)c1ccc(Br)cc1)C(=O)CO2 45369144 WTQRZQSSLZDCDZ-OAQYLSRUSA-N 471.311 2.557 0 1 JFAF CC1(C)O[C@H]2[C@@H](CC(=O)NCCc3c[nH]c4ccccc34)O[C@@H](CNCCNc3ccccn3)[C@H]2O1 49071930 JNAQYSDOHUOVNM-FIKUDORNSA-N 493.608 2.601 0 1 JFAF O=C(O)Cn1nnc(-c2nnc(N3CCC4(CCc5c(OC(F)(F)F)cccc5O4)CC3)s2)n1 68245860 DNCKPUTVTXBQDJ-UHFFFAOYSA-N 497.459 2.539 0 1 JFAF CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5c(C)cccc5[nH]4)nn3C)nc2n(CCC)c1=O 73314441 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COc1ncc(-c2cc(C3=Nc4c(C(C)(C)C)nn(CCO)c4C(=O)NC3)ccc2OC)cn1 96922849 DCQBHFJFGDDQBX-UHFFFAOYSA-N 464.526 2.511 0 1 JFAF Cc1nc(NC(=O)N2CC[C@@H](O)[C@H]2C(N)=O)sc1-c1csc(C2(C(F)(F)F)CC2)n1 145105018 XPIFYYTYBFCEIT-ZJUUUORDSA-N 461.491 2.621 0 1 JFAF O=c1nc(Nc2ccc(N3CCCCC3)cc2)n(Cc2ccc(Cl)cc2)c(=O)n1CCO 200530186 OJQRPQPOPGAGNZ-UHFFFAOYSA-N 455.946 2.833 0 1 JFAF CC(C)Oc1cc2c(-c3cc(N4CCN(S(=O)(=O)C5CC5)CC4)ncn3)n[nH]c2cc1F 225550830 PSFJANHCLNIUPE-UHFFFAOYSA-N 460.535 2.560 0 1 JFAF C/C(=C\[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1)[C@@H]1OC(=O)/C=C/CC/C=C/[C@H](O)[C@@H](O)[C@@H]1C 238731461 UBYNDTKCKXLUTH-QAUUDXSFSA-N 475.582 2.537 0 1 JFAF CC(=O)O[C@H]1C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]2C[C@@H]3O[C@@H](O)[C@H](O)[C@]3(O)C(=O)[C@@]12C 255226101 LHXGNBASUYLJJT-XSDQCVGMSA-N 478.626 2.975 0 1 JFAF C[C@H]1C[C@@H](C)CN(C(=O)c2cnc(N3CCC[C@@H](C(N)=O)C3)nc2-c2cccc([N+](=O)[O-])c2)C1 299884570 UAZDFAUSEPOEAN-SOLBZPMBSA-N 466.542 2.872 0 1 JFAF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5c(O)nc(O)nc5[nH]4)[nH]c23)cc1 586954031 YMXFWKBBDCCFHE-UHFFFAOYSA-N 452.452 2.722 0 1 JFAF Cc1noc([C@@H](C)n2c(=O)c3c(nc4n(-c5ccccc5CC(F)(F)F)c(C)cn34)n(C)c2=O)n1 621443146 MAYVPWZVTNVEBF-GFCCVEGCSA-N 487.442 2.853 0 1 JFAF COc1cc2ncnc(-n3[nH]c(-c4ccccn4)nc3=N)c2cc1OCCCN1C[C@H](C)O[C@@H](C)C1 653689434 OVVVCCFJRNGOFS-IRXDYDNUSA-N 490.568 2.572 0 1 JFAF COc1cccc(CNC(=O)c2cc(-c3nnn(C[C@H]4CC[C@H](CO)CC4)n3)cc(C)n2)c1 653703155 BRPBEMWMZKEJPU-IYARVYRRSA-N 450.543 2.781 0 1 JFAF O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2C2(CCC3(CCOC3)CC2)N1 963663407 AIUBSGQXQBZNCY-LSSDNNNWSA-N 464.562 2.895 0 1 JFAF CN(C(=O)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)[C@H]1CS(=O)(=O)C[C@H]1O 1772588331 DRWZFNGGKFBHOU-ZWKOTPCHSA-N 481.452 2.671 0 1 JFAF COc1ncc(-c2ccc3ncn([C@H]4CCNC4)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1 1772628680 IKUPOIGOVTUBOU-SFHVURJKSA-N 495.536 2.941 0 1 JFAF COc1cc(-n2c3c(c4nc[nH]c(=N)c42)COC3)ccc1NC(=O)Cc1cnn(C)c1C(F)(F)F 1857549845 MRFGDUKPJLCVTQ-UHFFFAOYSA-N 487.442 2.805 0 1 JFAF CCOC(=O)C1=C(CN2CCS(=O)CC2)NC(c2nccs2)=N[C@@H]1c1ccc(F)cc1Cl 1857754572 ZTTCXHKUCBLQFR-GOSISDBHSA-N 497.017 2.908 0 1 JFAF CN1CCN(c2ccccc2NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CCC2)CC1 4001671 UFZPJWSRQPFWOC-UHFFFAOYSA-N 454.596 2.928 0 3 JFAF CCN(CC)CCCNC(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1cccnc1 4733547 WJXGSHVHMQUOOG-DHIUTWEWSA-N 454.571 2.857 0 3 JFAF CCOc1cccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N2CC[C@H](NC(C)=O)C2)c1 4045460 DGVIYPMRSGSEFV-QUURXOELSA-N 464.566 2.980 0 1 JFAF C[C@H]1O[C@@H](n2cc(I)c3c(Nc4ccc(F)cc4)ncnc32)[C@H](O)[C@@H]1O 13809485 ARJFWOWPNOLBMA-ADOTYWSXSA-N 470.242 2.558 0 1 JFAF CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4ccc(F)cc4)CC3)c(F)c2)C(=O)O1 26838306 CBYCGBLYQUGGQC-ZSIUJALASA-N 484.503 2.788 0 1 JFAF CCOC(=O)c1cnoc1C1=CCN(c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)CC1 27416275 RRAWVVRBUWXVOQ-KRWDZBQOSA-N 472.473 2.745 0 1 JFAF Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC2CCN(C(=O)CO)CC2)c2ccccc12 35242676 DOACUNOCKVLWFV-UHFFFAOYSA-N 481.574 2.662 0 1 JFAF CCCC[C@H](C)[C@@H]1CC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@H]([C@H](C)CC)C(=O)O1 42852386 VEELKRGSLCNVAR-KEWAZOGQSA-N 487.641 2.891 0 1 JFAF Cc1ccc(OCCCN2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 45299024 RIJLIXGVOYCYFQ-RUZDIDTESA-N 471.552 2.839 0 1 JFAF CCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@@H]1C 95690672 MDHLDPDUZLKUJE-IEGUWTFLSA-N 489.613 2.794 0 1 JFAF COCC(=O)N(C)C[C@H]1Oc2cc(C3=CCCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C 95701169 UQPZXZQDDGCQEE-NPPFBWRTSA-N 480.627 2.517 0 1 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CC3)ccc2O[C@@H]1CN(C)Cc1ccncc1 95854857 QDSHHCHLIAQNJH-QZTZHPFYSA-N 466.582 2.782 0 1 JFAF CNC[C@H]1Oc2ccc(NC(=O)Cc3cn(C)c4ccccc34)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95859411 PPWFHLCHCLIHFE-FUMQJTLXSA-N 478.593 2.799 0 1 JFAF O=C(C[C@@H]1C=C[C@@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1)N1CCC(Cc2ccccc2)CC1 95865289 ALYQGPHSYLUEOP-ICDZXHCJSA-N 484.618 2.521 0 1 JFAF CC1(C)Oc2ccc(NC(=O)c3ccc(Br)cn3)cc2[C@@]2(COC(N)=N2)C12COC2 149233240 CWCLNAMDVBTHAU-NRFANRHFSA-N 473.327 2.824 0 1 JFAF COc1ccccc1N1CCN(CCCCN2C(=O)[C@H]3[C@H](C2=O)[C@@H]2C(=O)C[C@@]3(C)C[C@@H]2C)CC1 169292390 HXUOJJQVISPVAD-CWDIBNIISA-N 467.610 2.834 0 1 JFAF CN(Cc1cn(Cc2ccccc2Cl)nn1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F 169322774 BRGQSZICMZVPLC-QFIPXVFZSA-N 473.915 2.869 0 1 JFAF CCOC(=O)N1[C@H]2CC[C@@H]1C[C@@H](CN1CCC3(CC1)CN(S(C)(=O)=O)c1ncccc13)C2 169349359 UNZMPFNJKZPQFT-LDLYASANSA-N 462.616 2.594 0 1 JFAF CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Br)CCC3)cc1 206121539 MBLHCQNMEPIISC-ZXGKGEBGSA-N 477.395 2.606 0 1 JFAF Cc1ccc(C(=O)N2[C@H]3CC[C@H]2[C@H](COc2nccc(C(F)(F)F)n2)C3)c(-n2ccnn2)n1 226087758 GQBKJIDJCVECGP-DZKIICNBSA-N 459.432 2.852 0 1 JFAF C[C@]1(C(=O)O)[C@H]2CC[C@@H](O2)[C@]1(C)C(=O)NCCN[C@@H](c1ccccc1)[C@@H](O)c1ccccc1 299849232 AOHVVOPLFQPFIF-NINLBKSHSA-N 452.551 2.826 0 1 JFAF CC(C)CNS(=O)(=O)c1ccc(CN(C)C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)cc1 1857554904 QXIKYOWIZNTJSS-QHCPKHFHSA-N 493.580 2.510 0 1 JFAF O=C(NC[C@@H]1O[C@@H](Cc2cc(COc3ccccc3)on2)CC[C@H]1O)c1ccc2c(c1)OCO2 2356298475 FQGPEDHAJKTDCU-ZYKOEDHHSA-N 466.490 2.863 0 1 JFAF CC(C)[C@@H](O)CC[C@@H](C)[C@@H]1C[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356509913 GMHJKHUMUUXXMX-MLZYLFRASA-N 468.675 2.611 0 1 JFAF CC=C(C)C(=O)O[C@@H]1[C@@H](OCC2=C[C@]3(C)CC[C@@H]4[C@H](C)CC[C@@]43[C@@H]2C)O[C@H](CO)[C@H](O)[C@H]1O 2356526556 BQCNGCWFJFGEPR-OYMCQTJISA-N 464.599 2.729 0 1 JFAF COc1ccc(-c2onc(-c3ccccc3F)c2C(=O)NCCOCCO)c(OC)c1OC 2483128 WHDLCOVDCBNZDZ-UHFFFAOYSA-N 460.458 2.912 0 1 JFAF CC[C@@H](C)[C@H]1Oc2ccc(cc2)/C=C\NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]1NC(=O)[C@@H]1CCCN1C 14921511 HURFCPCPTXOVJN-DARBXTSYSA-N 484.641 2.691 0 1 JFAF endogenous,in-man Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)N[C@H](C)c4ccccc4)CC3)ccc2s1 22932369 DXLARSABSJLTBU-WIYYLYMNSA-N 468.623 2.839 0 1 JFAF O=C(CN1CCN(Cc2c(Cl)cccc2Cl)CC1)Nc1ccc2c(c1)CCc1n[nH]c(=O)n1-2 84689728 OWNDGJCFAGDCNJ-UHFFFAOYSA-N 487.391 2.722 0 1 JFAF CC(C)c1nc(CN2C(=O)N(C)[C@@]3(C2=O)C(=O)N(CC(=O)O)c2ccc(Cl)cc23)cs1 84706712 SSWSWLJMNUUFRE-HXUWFJFHSA-N 462.915 2.641 0 1 JFAF COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)c1ccccc1)C[C@@H](C)[C@@H](OC)CN(C)C2=O 95687882 FEXKEGJTJVQMKV-IMWIBFENSA-N 497.592 2.918 0 1 JFAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@H]1CN(C)C(=O)C1CCOCC1 95703088 OKVFVEXXRJHKKI-GLDPYIMESA-N 481.593 2.854 0 1 JFAF O=S(=O)(N[C@H]1CC[C@@H](CCn2cc(-c3ccccc3F)nn2)O[C@@H]1CO)c1ccc(F)cc1 95797950 HMFLSLRCUWZUPW-XUEUYAKLSA-N 478.521 2.500 0 1 JFAF CNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4ccc(F)cc4)cc3C(=O)N2C)O1 95888419 QQFUJZJCRLIMGX-HFSMHLIXSA-N 455.486 2.595 0 1 JFAF COC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3C(=O)N2C)O1 95888623 KNYLYJQRMIWZFE-WEYGHZABSA-N 488.562 2.740 0 1 JFAF COc1cccc(CNC(=O)C[C@@H]2CC[C@@H]3[C@@H](COc4ccc(NC(C)=O)cc4C(=O)N3C)O2)c1 95891656 MDYLAZVVSOTBBV-BGWNEDDSSA-N 481.549 2.741 0 1 JFAF COc1ncc(Nc2ncc(C(C)(C)N3CCOCC3)cc2-c2nc(C)nc(N)n2)cc1F 113154293 FXICDGUYHGAJQR-UHFFFAOYSA-N 454.510 2.678 0 1 JFAF C[C@@H](C(=O)O)N1C(=O)[C@H]2[C@@H]3C[C@@H]([C@H]2C1=O)[C@H]1Sc2nc(O)sc2[C@H](c2ccccc2)[C@H]31 169306659 UEOITCYHVGYOKV-JOJHDJNGSA-N 456.545 2.795 0 1 JFAF COc1ccc(-n2nccn2)c(C(=O)N2[C@H]3CC[C@H]2[C@H](Nc2cnc(C(F)(F)F)cn2)C3)c1 221044371 LQPPOVHHSVJDQQ-MJEQTWJJSA-N 459.432 2.942 0 1 JFAF C[C@@H](CNC(=O)c1ccc(Br)cc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1 299840835 WMCLVUMAAQCPPR-KRWDZBQOSA-N 471.399 2.996 0 1 JFAF COc1cc(-c2ccccc2C(F)(F)F)nn1-c1ccc(S(=O)(=O)N2CCN(C)CC2)cn1 587863718 ROVAHTAOTLULJO-UHFFFAOYSA-N 481.500 2.898 0 1 JFAF CN1[C@@H](C(=O)O)[C@@]2(NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)c2ccccc2S1(=O)=O 962955214 KOCFPDURVKQRQC-UGKGYDQZSA-N 496.507 2.688 0 1 JFAF O=C(O)C[C@H]1CCN(C(=O)COc2ccccc2)C[C@@H]1CCN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 2356388016 NUTNJKDFYJSSGA-LUKWVAJMSA-N 493.604 2.676 0 1 JFAF Cc1ccc(S(=O)(=O)NC[C@@H]2O[C@H](Cc3cc(-c4cccc(O)c4)on3)CC[C@@H]2O)cc1 2356755149 KNJZMVKKJZOMEV-RRPUWOKSSA-N 458.536 2.785 0 1 JFAF COc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1CC[C@H](NC(=O)[C@H]3CCCN3)C[C@@H]1C(=O)N2 2356814112 BXSOPNGMMDKMGE-ZLGUVYLKSA-N 482.968 2.809 0 1 JFAF N=C(N)c1ccc2oc(C(=O)NCCC(=O)N[C@@H](CCc3c[nH]c4ccccc34)CC(=O)O)cc2c1 13776194 RRGXBJFKNMETRL-SFHVURJKSA-N 489.532 2.910 0 1 JFAF Nc1ccc(OC[C@@H](O)CNCCc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)cn1 26248214 UCXSLZGOQTZJCK-IBGZPJMESA-N 476.986 2.690 0 1 JFAF CC[C@@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(F)cc1c2C[n+]1ccccc1 29127211 RQKGOJUVJDRXFV-HHHXNRCGSA-N 472.496 2.945 0 1 JFAF CN1C(=O)NC(=O)[C@@]12Cc1ccc(NC(=O)CN(Cc3ccccc3F)C(=O)C(C)(C)C)cc1C2 45286848 NGFGAGGEIHNIOT-SANMLTNESA-N 480.540 2.858 0 1 JFAF COc1ccccc1N1CCN(CCCN2C(=O)[C@H]3[C@H](C2=O)[C@@H]2C(C)=C[C@@]3(OC(C)=O)C[C@@H]2C)CC1 59061781 SZYCTBFARGECPN-KGDVJHHQSA-N 495.620 2.726 0 1 JFAF CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)OCCN(C)C 82084430 GZVXDBUZBHUUMS-OAQYLSRUSA-N 484.578 2.525 0 1 JFAF CC(C)(C)C(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccccc2)nn3CC(=O)NC[C@@H]2CCCO2)C1 82201299 NXAJDPAEROPQTA-SFHVURJKSA-N 491.592 2.618 0 1 JFAF CC[C@@H](C)[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 82235395 PERKEOHEURRJPL-YNJKOYDBSA-N 492.620 2.555 0 1 JFAF O=C(C[C@@H]1C=C[C@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1)NCc1ccc(Cl)c(Cl)c1 95677848 LRDWIZFOJOHHOT-YSSFQJQWSA-N 485.389 2.663 0 1 JFAF CCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3cc(C)on3)cc2OC[C@H]1C 95690376 ILZDYFIBDLQWDD-XCGNWRKASA-N 486.569 2.978 0 1 JFAF CCCNC(=O)N(C)C[C@@H]1Oc2cc(-c3ccncc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C 95709173 LNJQWCKPGLHYSE-SPEDKVCISA-N 490.626 2.569 0 1 JFAF Cc1ccccc1S(=O)(=O)NCC[C@H]1CC[C@@H](NC(=O)Nc2cccc(F)c2)[C@@H](CO)O1 95906727 LVRMBNMFBBUJLE-VAMGGRTRSA-N 465.547 2.533 0 1 JFAF O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN([C@H]2CC[C@@](O)(c3ccncc3)CC2)C1 101469116 HCWVPYIWVWLGPP-LGVFNWMJSA-N 490.526 2.851 0 1 JFAF CS(=O)(=O)Nc1cccc(-c2n[nH]c([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1 143755544 BBJVILCGKJKEIO-LJQANCHMSA-N 455.540 2.976 0 1 JFAF CO[C@@H]1CCN(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)CC[C@H]1N 169699348 YMMNFBQYTKNEGM-UKRRQHHQSA-N 477.541 2.599 0 1 JFAF CCOc1ccc(Cc2cc3c(cc2Cl)OC[C@H]2C[C@H]2COC[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@@H]2O)cc1 169711296 NWTCDPQRGHWQTK-KOZZFCAKSA-N 490.980 2.897 0 1 JFAF Cc1nnc2c(NC(C)C)nc(-c3nc4cnc(N5CCOCC5)cc4n3Cc3ccccn3)cn12 209395081 CNWQYJUFUYBRNG-UHFFFAOYSA-N 484.568 2.945 0 1 JFAF CC(=O)O[C@]12C=C(C)[C@H]([C@@H]3C(=O)N(CCCN4CCN(c5ccccc5)CC4)C(=O)[C@@H]31)[C@H](C)C2 253668264 WYGBIRAMGFCIIV-YRKDGIAMSA-N 465.594 2.718 0 1 JFAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)[C@H](C)CC)N(C(=O)CP(=O)(OCC)OCC)C1 299882942 QOKBHALJNWAFRW-AKHDSKFASA-N 464.540 2.562 0 1 JFAF COC(=O)c1ccc(NC(=O)C2(CN(C)C)CCN(c3ncnc4[nH]cc(C)c34)CC2)cc1 473115427 SNUDLLACDRMNDB-UHFFFAOYSA-N 450.543 2.840 0 1 JFAF CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)C(C)C)cc1 586935661 FUEQUOLHQZYXFD-XMMPIXPASA-N 498.653 2.626 0 1 JFAF CO[C@H](CN1CCC2(CC1)CCN(C1=C(C)C(=O)O[C@@H]1C)C2=O)c1ccc2c(c1C)COC2=O 1772574253 VVDFQWOZJBEUQN-DYESRHJHSA-N 468.550 2.887 0 1 JFAF O=C(NCC(=O)N1CC[C@H](O)C1)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1 1772582581 VLEHCRZQOAZBOD-HNNXBMFYSA-N 460.412 2.764 0 1 JFAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2cnc(C(F)(F)F)nc2)C[C@H]1c1ccccc1F 1772618133 IDVUHQMLIMEYLW-SFHVURJKSA-N 486.491 2.849 0 1 JFAF COc1ccc2c(c1)C(=O)C(=O)N2CCN1CCN(NCc2ccccc2C(F)(F)F)CC1 1772649551 AGVMYIOYLYJCDU-UHFFFAOYSA-N 462.472 2.566 0 1 JFAF NC(=O)[C@@H]1C(=O)Nc2c(cnn2Cc2ccc(Cl)cc2)[C@@]12C(=O)Nc1ccc(Cl)cc12 1911571863 BTWJQGHDVJUYFO-IIBYNOLFSA-N 456.289 2.530 0 1 JFAF O=C1[C@H]2C[C@@H](O)CN2C2(CN(Cc3ccccc3Cl)C2)C(=O)N1Cc1ccccc1Cl 2356291586 YHYRSDUWIOWLCN-YLJYHZDGSA-N 460.361 2.552 0 1 JFAF C[C@@H]1C=CC(C)(C)[C@H]2CC[C@@](C)(O2)[C@H](O)[C@@]2(O)O[C@@H](C[C@@H](C)[C@@H]2OC(=O)c2cccnc2)C1=O 2356337384 UQRHBUYDCRKKKW-RQEDUMTGSA-N 473.566 2.820 0 1 JFAF COCCC(=O)NC[C@@H]1C=C(C)[C@@H](CC(=O)N2CCN(C3=CC=C[CH]N3)CC2)C[C@@H]1C(C)C 2356855681 RQODUVTWHUYZQH-XPWALMASSA-N 457.639 2.691 0 1 JFAF CC(=O)N1CCc2cc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)Nc3cc(C(=O)O)ccc3C)ccc21 3959347 SSXQHUZODRUPLQ-NRFANRHFSA-N 487.578 2.934 0 3 JFAF COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCCN2CCOCC2)c(OC)c1 772948 AESGWVFXLMEZOP-GMAHTHKFSA-N 473.957 2.897 0 1 JFAF CC(C)[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C(C)C 787015 KNNXHZNBYFTRNQ-RPWUZVMVSA-N 480.609 2.732 0 1 JFAF CC(C)COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C)C(C)C 13765552 KSUVYULUXJGYDW-XHSDSOJGSA-N 465.513 2.656 0 1 JFAF CC(C)C[C@H](C(=O)N[C@H](C(=O)O)C(C)C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 15957880 VJVAHPQSCCPZMJ-WYEJZRMESA-N 468.554 2.844 0 1 JFAF biogenic CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCn2nnc(-c3ccccc3)n2)CC1 27985648 MBYRARLRIRZOJZ-UHFFFAOYSA-N 462.554 2.791 0 1 JFAF O=C1C(=O)N(Cc2ccc(O)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)cc21 28702252 OCRBUZYTFNEEGD-SFHVURJKSA-N 493.541 2.749 0 1 JFAF CCN1CCC(NC(=O)c2csc(NC(=O)c3ccc4cc5n(c4c3)[C@H](C)CNC5=O)n2)CC1 29127874 GITCIQPIHDKHIG-CQSZACIVSA-N 480.594 2.869 0 1 JFAF CC(=O)NC[C@H]1CN(c2ccc(O[C@H]3CCCN(C(=O)COCc4ccccc4)C3)c(F)c2)C(=O)O1 29483571 PGXCSEMPMLEKAP-VXKWHMMOSA-N 499.539 2.874 0 1 JFAF CC1=C(C(=O)Nc2cc3cn[nH]c3cc2F)[C@H](c2cccc(NS(C)(=O)=O)c2)CC(=O)N1 38347797 KAJYGNAXKRUSAV-HNNXBMFYSA-N 457.487 2.590 0 1 JFAF CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)sc1ccc(NS(C)(=O)=O)cc12)C(=O)O 43014708 KNBKYJWSHYOTTH-KRWDZBQOSA-N 456.567 2.814 0 1 JFAF O=C(NCCF)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(CC(F)(F)F)c3n2)cc1 45284847 ZAEPCTWTCFBKRF-UHFFFAOYSA-N 467.427 2.983 0 1 JFAF Cc1cccc2c1NC(=O)[C@@H](CC(C)C)N([C@@H](CC(C)C)C(=O)NCCN1CCOCC1)C2=O 82235935 CAISPRJITREKTD-FCHUYYIVSA-N 472.630 2.667 0 1 JFAF CCS(=O)(=O)c1ccc2c(=O)n([C@@H](C[C@H]3CCCCO3)C(=O)Nc3ncc(F)s3)cnc2c1 95602198 KRRKSPQOLQXSNP-DYVFJYSZSA-N 494.570 2.925 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2OC[C@H](C)NC[C@H]1C 95688118 CIHWLOZLJDNWEW-ZMPRRUGASA-N 479.574 2.720 0 1 JFAF CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)NC(C)C)C[C@@H](C)[C@H](OC)CN(C)C2=O 95688303 ZZBQIECMHJMKGQ-LLGFUMIMSA-N 462.591 2.959 0 1 JFAF CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C(=O)c2cccnc2)C[C@@H]1C 95689501 GCQIYZLQWHNMPN-MFEFFIJZSA-N 468.554 2.686 0 1 JFAF CCC(=O)N(C)C[C@H]1Oc2cc(-c3ccccc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C 95714992 XVBZBBMBBLECEQ-NJNPRVFISA-N 460.596 2.991 0 1 JFAF NC(=O)c1nn(-c2cccnc2)cc1NC(=O)c1coc(-c2ccnc(NCC(F)(F)F)c2)n1 143742162 JAKBYRZDIBULCE-UHFFFAOYSA-N 472.387 2.643 0 1 JFAF COc1nccn2cc(C(=O)Nc3cncc(C(=O)c4cn(C(C)C)c5ncncc45)c3)nc12 169708005 XCWFSVCALWWSOV-UHFFFAOYSA-N 456.466 2.942 0 1 JFAF C[C@@H]1C[C@@]2(C)CC(=O)[C@H]1[C@@H]1C(=O)N(OCCCN3CCN(c4ccccc4F)CC3)C(=O)[C@H]12 261081165 BSIWBLLWIUFSRD-WMZJGDQGSA-N 457.546 2.506 0 1 JFAF N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2cc(Cl)ncc2[nH]1 587041239 XKDSGXJJAWOHBO-DLLGKBFGSA-N 480.038 2.623 0 1 JFAF Cn1nc(-c2nc3ccc(Br)c(O)c3[nH]2)c(I)c1C(=O)O 587180740 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5223227 RNKNDVPLZYXRLZ-OOICKAIWSA-N 476.485 2.910 0 1 JFAF COC(=O)c1c(C(=O)NCc2cc[n+](C)cc2)n(Cc2cccc(C(=N)N)c2)c2ccccc12 13474295 VNKLFYDRINLIJD-UHFFFAOYSA-O 456.526 2.515 0 1 JFAF CC[C@H](C)[C@@H](NC(=O)CNC(=O)COc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1)C(=O)O 15956475 BIYYZNIZFCDEJA-IVCQMTBJSA-N 494.544 2.803 0 1 JFAF biogenic O=C1c2cc(F)ccc2S(=O)(=O)N1CCCCN1CCC(n2c(=O)oc3ccccc32)CC1 26503012 RVWSEMKVGGVMFS-UHFFFAOYSA-N 473.526 2.995 0 1 JFAF O=C1c2ccccc2C(=O)N1[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 34985719 DHAITNWJDOSRBU-IBHWKQIPSA-N 472.541 2.621 0 1 JFAF biogenic,in-man COc1ccccc1N1CCN(CCCN2C(=O)[C@@H]3Oc4ccccc4[C@@H]3N(C)C2=O)CC1 40424572 UGNZNIIHSFXBJI-XZOQPEGZSA-N 450.539 2.604 0 1 JFAF O=C(NC[C@H](O)c1ccccc1)c1ccc(N2CCC3(CC2)CC(=O)c2ccccc2O3)nn1 45389507 OPPYXCWIDMCXMM-QFIPXVFZSA-N 458.518 2.944 0 1 JFAF CN[C@H](C)C(=O)N[C@@H](C(=O)N1CCC[C@@H]1C(=O)NC(c1ccccc1)c1ccccc1)C(C)C 59064094 SOWOWEPRDWOROA-UEVCKROQSA-N 464.610 2.632 0 1 JFAF 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0 1 JFAF COc1c(C=O)cc(C)cc1[C@@H]1N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21 963701731 IHJSTNYWZZQUBS-CCDWMCETSA-N 488.540 2.938 0 1 JFAF CC(C)(C)OC(=O)NC[C@H](CCCCNC(=O)CCn1cccc(O)c1=O)NC(=O)OC(C)(C)C 1772581607 VPCMKLFBMQPTRZ-KRWDZBQOSA-N 496.605 2.649 0 1 JFAF O=C1NCCN2CCN(C(=O)c3ccc4cc(Oc5ccc(C(F)(F)F)cn5)ccc4n3)C[C@H]12 1772620541 TVSDHHBHBYGCCE-LJQANCHMSA-N 471.439 2.697 0 1 JFAF CCOCCOc1n[nH]c2cc(NC(=O)N[C@@H](c3ccccc3)C3(O)CCC3)nc(CO)c12 1772647481 NHPWMZDUONCYFN-FQEVSTJZSA-N 455.515 2.643 0 1 JFAF O=C(c1cnn(-c2nc(O)c3sccc3n2)c1)N1CCC(S(=O)(=O)c2ccccc2)CC1 1857613518 JETBIMSLNSMYFH-UHFFFAOYSA-N 469.548 2.661 0 1 JFAF CC(=O)NS(=O)(=O)c1ccc(C2=NN(C(C)=O)[C@@H](c3ccc(C(F)(F)F)cc3)O2)cc1 1857753100 HXTBGAXRNAXQBD-GOSISDBHSA-N 455.414 2.769 0 1 JFAF O=C(Nc1cccc(C(F)(F)F)c1)N[C@@H]1CO[C@H]2[C@@H](n3cc(-c4ccccn4)nn3)CO[C@@H]21 2356307652 JCAHALAHYCRKQV-HCXYKTFWSA-N 460.416 2.888 0 1 JFAF CCNCCOc1cc([C@@H]2C[C@H](O)C[C@H](CCc3ccc(O)c(OCO)c3)O2)cc(OC)c1O 2356369033 PCLJXDDPEPUTLT-DYXWJJEUSA-N 477.554 2.637 0 1 JFAF CNC[C@H]1Oc2ccc(NC(=O)Cc3cn(C)c4ccccc34)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C 61948281 HWLKGEICWASWGJ-UYXZNNOOSA-N 492.620 2.728 0 3 JFAF COC(=O)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C[C@@H]4CCCO4)CC(=O)N32)cc1 15956328 VUQSJQSXEAXPOK-QRJOEMBSSA-N 473.529 2.818 0 1 JFAF biogenic COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(CCC(=O)c4ccccc4)CC3)[C@@H]1CO2 22930617 AWPNMWRTPSQMFC-CPJSRVTESA-N 465.550 2.706 0 1 JFAF COc1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NC(=O)c3cnccn3)c2=O)cc1 25423222 OKLPQFWXGADNNX-CVEARBPZSA-N 460.494 2.550 0 1 JFAF biogenic CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)CCN)C2 27317943 ACRJFLNATMBKDE-LIXHSBQKSA-N 473.683 2.956 0 1 JFAF COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CCS(=O)(=O)c2ccccc2)c1 28968556 OLRYMFHWXMXJKV-IZZNHLLZSA-N 496.629 2.737 0 1 JFAF CCCCO[C@H]1C[C@H](C(=O)NC[C@H](O)c2ccccc2)N(C(=O)c2cc(OC)ccc2OC)C1 82198005 IAZASQMMWIDNJY-WWNPGLIZSA-N 470.566 2.953 0 1 JFAF Cc1ncsc1CCn1c(=O)c(NC(=O)c2ccncc2)c2n(c1=O)[C@H](c1ccccc1)CN2 82210092 URYBWRSBEDNTTB-SFHVURJKSA-N 474.546 2.680 0 1 JFAF COc1ccccc1S(=O)(=O)Nc1ccc2c(c1)OC[C@H](C)NC[C@@H](C)[C@@H](OC)CN(C)C2=O 95687592 FIIUFTBHWQMKFJ-JLHGSKIFSA-N 491.610 2.590 0 1 JFAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(C(=O)NC(C)C)C[C@@H]1C 95692379 CYXOTKWKLUXHGN-JKSBSHDWSA-N 474.602 2.959 0 1 JFAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(Br)cnc2O[C@H]1CN(C)C(=O)NC1CCCC1 95728606 QSXJVXOSEVAPJH-IYOUNJFTSA-N 483.407 2.648 0 1 JFAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O[C@H]1CN(C)C 95776128 GIZPVWJMVHFQJV-WCJKSRRJSA-N 496.029 2.923 0 1 JFAF C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)Cc1ccc(C(F)(F)F)cc1 95838285 DMKVVNQLOZTLAB-SPEDKVCISA-N 497.562 2.953 0 1 JFAF C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)C3CCOCC3)c2O[C@H]1CN(C)CC1CC1 95838550 PAXSRODCTPLIBH-IXFSTUDKSA-N 473.614 2.614 0 1 JFAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccc(Cl)cc2)O1)Nc1nccs1 95886074 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O=c1cc(N2C[C@@H]3CC[C@H](C2)O3)nc2n1CC[C@@H](C(F)(F)F)N2Cc1ccn(C(F)F)n1 210843669 SCOPMEMJWYVCLN-MJBXVCDLSA-N 460.407 2.544 0 1 JFAF C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@@H]3[C@@H]4CC[C@]5(O)[C@@H](O)[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 255209405 FLDVFDQHJBXYFP-CAJMPZEDSA-N 464.643 2.850 0 1 JFAF CCOC(=O)C12CC3CC(C(=O)OCC)(CC(C1)C31CC(=O)c3cc(C)cc(N)c3O1)C2=O 587398620 FRZDGSYZAIJDRM-UHFFFAOYSA-N 455.507 2.783 0 1 JFAF C[C@@H]1OCC2(CCN(c3nc4n[nH]c(-c5cccc(Cl)c5Cl)c4c(=O)n3C)CC2)[C@@H]1N 1857556470 AJNXRYLTABACFI-APPDUMDISA-N 463.369 2.963 0 1 JFAF CON(CCCCC=CCCCCCCCCc1cccnc1)[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356598709 YPJONPXFFNCTJJ-UVIRKTLASA-N 480.646 2.745 0 1 JFAF O=C(C1=CNN2C1=N[C@H](c1cccs1)C[C@H]2C(F)(F)F)N1CCN(C(=O)c2ccco2)CC1 104013419 CINQEOPXZOPSJP-YOEHRIQHSA-N 479.484 2.804 0 3 JFAF Cc1ccc(Cn2[nH]nc3c(=O)nc([C@H]4CCCN(S(=O)(=O)c5ccc(F)cc5)C4)nc2-3)cc1 104179496 XTXKZKIEXDBXFQ-KRWDZBQOSA-N 482.541 2.530 0 3 JFAF COC(=O)[C@]12C[C@H](CC(=O)N3CCOCC3)C(=O)N(Cc3ccco3)C1=C[C@H](C(C)(C)C)O[C@@H]2C 203458111 XQLOIECDYQGGIQ-LNIHCYRDSA-N 488.581 2.754 0 3 JFAF COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@H](C)CN(C)C)c(OC)c1 4080733 XMUIODQTHMDNLY-LZGLPUDESA-N 454.571 2.928 0 1 JFAF Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCc3nnc(C)n3-c3ccccc32)n1 13561033 XMLFZKYJSPXNGH-RDGATRHJSA-N 456.506 2.862 0 1 JFAF O=C(NC[C@@H](O)c1ccccc1)c1ccc(N2CCC3(CC2)C[C@@H](O)c2ccccc2O3)nn1 45347527 CVZDYMNIISAMCT-FGZHOGPDSA-N 460.534 2.795 0 1 JFAF CN(C)C/C=C/C(=O)N1CCc2c(sc3ncnc(N[C@H](CO)Cc4ccccc4)c23)C1 64528484 LKPVIEQHHLAMNE-YOCVDRLZSA-N 451.596 2.709 0 1 JFAF COC(=O)[C@@H]1C[C@H](OC(=O)CCCN)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C 66252033 IOBDPTGXDRGKAB-GEJGOZOKSA-N 475.538 2.719 0 1 JFAF Cc1c2c(n3c1CCCN(C(=O)CN)[C@@H](C)[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O 72176457 RGXUGCVLZOLOQG-IRXDYDNUSA-N 479.625 2.962 0 1 JFAF COc1cc(-c2nc(N3CCC[C@@H](C(N)=O)C3)ncc2C(=O)N(C)CC(C)C)cc(OC)c1OC 82216597 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493.589 2.678 0 1 JFAF COc1cc([C@@H](O)[C@@H](O)CO)ccc1Oc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1O 72177533 BUFSOAPRBDGDFM-AVRWGWEMSA-N 482.441 2.764 0 1 JFAF Cc1cc(C)c2c(c1)C(=O)N([C@@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)CC(=O)N2 82165632 JIYWRZXMSOJMRZ-RDPSFJRHSA-N 492.620 2.709 0 1 JFAF CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1C(C)C 82165671 XNCLTMIKEFRURC-GGAORHGYSA-N 472.630 2.730 0 1 JFAF CCCCNC(=O)[C@@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)CN(C)C(=O)c1ccccc1 82214292 WNJFGNLQIPIVGP-ZEQRLZLVSA-N 481.593 2.870 0 1 JFAF COCCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4ccccc4)cc3C(=O)N2C)O1 95888787 OSYQMFUNWKBWRP-KJXAQDMKSA-N 496.564 2.864 0 1 JFAF CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2cccc(C(=O)c3ccccc3Cl)c2)[nH]c1=O 102987501 AIFZXYJEKQQOJF-FDYZEBBJSA-N 474.948 2.626 0 1 JFAF C[C@]12CC[C@H]3[C@@H](CC[C@H]4NC(=O)CC[C@]34C)[C@@H]1CC[C@@H](n1cnc3c(NCCN)ncnc31)O2 103261073 QMWXAKJJYLUUPZ-LEYUEGNTSA-N 467.618 2.986 0 1 JFAF 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CCc1nn(CCCC(=O)N2CCN(c3cccc(OC)c3)CC2)c(=O)c2cc3occc3n12 8611194 SNOFQIICHQWSMA-UHFFFAOYSA-N 463.538 2.942 0 1 JFAF CC[C@H](C)[C@H]1Oc2ccc(cc2)/C=C\NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]1NC(=O)[C@@H]1CCCN1C 13384303 HURFCPCPTXOVJN-FYXPGANUSA-N 484.641 2.691 0 1 JFAF in-man O=C(O)CSCC(=O)N1CC[C@H]2[C@@H]1C(=O)N(c1cccc(F)c1)C(=O)N2Cc1cccs1 25229349 TZAUYAWCZRURCR-QFBILLFUSA-N 477.539 2.643 0 1 JFAF biogenic COc1cc(-c2c3c(cc4cc5c(cc24)OCO5)C(=O)N(CCO)C3=O)cc(OC)c1OC 28712895 IBZDFYTXXFBQFN-UHFFFAOYSA-N 451.431 2.850 0 1 JFAF CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3ccc4c(ccn4S(C)(=O)=O)c3n2)cc1 43207242 SROLOXUPSPJXSL-UHFFFAOYSA-N 480.550 2.647 0 1 JFAF CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CN(CCc3ccccc3)CC[C@H]21)C1CCCCC1 66076424 DLXZVKWMYKRVCU-OXCBMLQPSA-N 454.659 2.825 0 1 JFAF NC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2C1CCCC1 82191321 HIDYSZWKRYQYOL-SFHVURJKSA-N 477.521 2.852 0 1 JFAF Cc1cccc2c1NC(=O)[C@@H](C(C)C)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)C2=O 82236166 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N=C(N)N1CCC[C@H]1c1nc(-c2ccc(N3CCN(C(=O)Cc4ccccc4)CC3)cc2)no1 473152445 UCXPSJXBISHJAK-NRFANRHFSA-N 459.554 2.658 0 1 JFAF CN(C)c1cccc2c(S(=O)(=O)NCc3nc4nc(Br)c[nH]c-4n3)cccc12 586941058 COXGTMQJPRTRLN-UHFFFAOYSA-N 461.345 2.765 0 1 JFAF COc1cc(-c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)nn1-c1ccccc1F 587155944 JLULQUBQHMIHRI-UHFFFAOYSA-N 457.487 2.584 0 1 JFAF CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4c(O)nc(S)nc4[nH]2)cn3C2CC2)CC1 587173072 TZVXAAINMRNGIZ-UHFFFAOYSA-N 481.557 2.945 0 1 JFAF CCOC(=O)[C@H](OC(=O)c1cnn(C)c1)[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587764124 OGGHDEHQRUMVMI-CGQHOMIXSA-N 468.323 2.860 0 1 JFAF COc1ccc(CCCc2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)cc1OC 587926294 WEPQCXQJLSIEGY-UHFFFAOYSA-N 452.555 2.506 0 1 JFAF O=C1O[C@@H](CNS(=O)(=O)c2ccc(Cl)s2)CN1c1ccc(N2CC3(COC3)C2)c(F)c1 1772583887 RHQUVNRPEFKKQH-ZDUSSCGKSA-N 487.962 2.681 0 1 JFAF CC(C)(CO)n1cc(C(=O)c2cncc(NC(=O)Cn3cc(C(F)(F)F)nn3)c2)c2cnccc21 1772628957 IUEFCOGCSOOZDG-UHFFFAOYSA-N 487.442 2.639 0 1 JFAF COc1ccc(C2=NN(C3CCN(c4nccc(=N)[nH]4)CC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC 1857545951 PDEOFJKNCBPJSR-RBUKOAKNSA-N 462.554 2.704 0 1 JFAF O=C(O)C[C@@H]1CCN(C(=O)c2ccnc(Cl)c2)C[C@@H]1CCN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 2356323632 DRNFAETXNKINPF-ZFMNYDKASA-N 499.011 2.959 0 1 JFAF CC[C@H](C)[C@@H]1Oc2ccc(cc2)C=CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1NC(=O)[C@@H]1CCCN1C 2356410323 HURFCPCPTXOVJN-PKBMHHEFSA-N 484.641 2.691 0 1 JFAF CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H]([C@H](C)CC)N(C)C)Oc2ccc(cc2)C=CNC1=O 2356506963 SUFYJRIKGVPYQN-QJTPNWFNSA-N 484.641 2.643 0 1 JFAF CC(=C[C@@H]1C=C(C)[C@@H]2CC[C@H](C)[C@@H]2[C@]12OC(=O)[C@@](C)(O)C2=O)CCCC1=CCN(CC(=O)O)C1=O 2356522797 TXAFFKJATWOSLM-MGDKZXHBSA-N 485.577 2.810 0 1 JFAF COCCNC(=O)[C@@H](c1ccc(O)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1nccs1 4400088 GRFAXDCQKPCNPI-OAQYLSRUSA-N 486.550 2.693 0 3 JFAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccn2)Oc2cc(Br)ccc2S1(=O)=O 61922325 GYAWJRHAHFFNSG-GUXCAODWSA-N 498.443 2.745 0 3 JFAF CC(=O)Oc1cc(OC(C)=O)c(OC(C)=O)c2c1C[C@@H]1C(=O)[C@@]3(CCc4ccccc43)C(=O)[C@@H]1C2 1617089 XJVZXWIZAYAVHC-VKIDHGPPSA-N 476.481 2.830 0 1 JFAF N[C@@H](Cc1nc2cc(Br)ccc2n1CP(=O)(O)O)C(=O)OCc1ccccc1 13862700 XYBRGGGMLHQIKV-AWEZNQCLSA-N 468.244 2.547 0 1 JFAF CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1C[C@@H](O)CN1C(=O)Cc1ccccc1 26189069 KVLWFSOJPVIVED-ZONZVBGPSA-N 499.611 2.577 0 1 JFAF O=C1NC(=O)C(c2cncc3ccoc23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2 28122392 VBTNLJJWTKVDJI-UHFFFAOYSA-N 497.511 2.618 0 1 JFAF O=C1NC(=O)C(c2cnc3ncccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCCCC1)CC2 28135941 ULXFFBWWZLAHEB-UHFFFAOYSA-N 495.543 2.673 0 1 JFAF CN(Cc1cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c2o1)C[C@@H](O)c1ncccn1 40936270 BMBHTTNJUXBIBT-HXUWFJFHSA-N 481.940 2.670 0 1 JFAF O=C(O)c1cccc(CNc2c3n(c(=O)n(Cc4ccncc4)c2=O)C[C@H](Cc2ccccc2)N3)c1 82205227 SNBXSNCOUYTZFG-QFIPXVFZSA-N 483.528 2.800 0 1 JFAF Cc1cccc2c1NC(=O)CN([C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)C2=O 82236129 PMAKMCIHQDVYOJ-NQIIRXRSSA-N 472.630 2.669 0 1 JFAF CCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4cscn4)cc3C(=O)N2C)O1 95892454 CNAOMAMVVWVAJK-ZAAXVRCTSA-N 472.567 2.692 0 1 JFAF O=C(C[C@@H]1CC[C@H](NC(=O)Nc2ccc3c(c2)OCO3)[C@@H](CO)O1)NCc1ccc(Cl)cc1 95905827 LKIWLVFKNLANKL-BBTUJRGHSA-N 475.929 2.805 0 1 JFAF CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)NC4CCNCC4)cn3)nc2n1C1CCCC1 117729374 XPXQWJUQGQUZRC-UHFFFAOYSA-N 476.585 2.869 0 1 JFAF N=C(N)c1ccc2[nH]c(C(=O)N[C@H](CC(=O)N[C@H](CC(=O)O)c3ccccc3)C(F)(F)F)cc2c1 139944999 RQNSBAFXUJFUFE-SJLPKXTDSA-N 489.454 2.835 0 1 JFAF CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2ccnc3ccccc23)c2ccccc2OC12CCOCC2 143943459 BVOIOXPROUZGOP-MHECFPHRSA-N 474.561 2.802 0 1 JFAF CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4cn5cc(C(N)=O)ccc5n4)c3)cc2C1 167952324 FXDUXWSTRPTDDP-UHFFFAOYSA-N 482.544 2.603 0 1 JFAF CO[C@H]1C=C[C@@H](C)CC[C@@H]2C[C@H](C[C@](O)([C@@H]3CSC(=O)N3)O2)OC(=O)C=C(C)CC[C@@H]1O 299807111 OIRNCQGGSINBCB-RQFBMUJASA-N 469.600 2.679 0 1 JFAF COc1ccc(CCCC(=O)N2C[C@H](OCc3ccccc3)C[C@@H]2C(=O)NC[C@H](C)O)cc1OC 299885277 VFFYHYPTJZRDMI-WWPVKYPJSA-N 484.593 2.710 0 1 JFAF O=C(O)[C@H]1[C@H](c2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)[C@H]1C(=O)O 587970390 GJIWYSAFOGJVAN-QKDCVEJESA-N 469.397 2.881 0 1 JFAF CC(C)(C)OC(=O)NC[C@@H](CCCCNC(=O)CCn1cccc(O)c1=O)NC(=O)OC(C)(C)C 1772581608 VPCMKLFBMQPTRZ-QGZVFWFLSA-N 496.605 2.649 0 1 JFAF Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(NCCCN[C@@H]2CCN(Cc3ccccc3)C2)nc1 1772625019 NDJFDPOZZTZLFE-JOCHJYFZSA-N 497.669 2.899 0 1 JFAF CCOc1ccccc1N1CCN(C[C@H](O)COc2cc3c(cc2OC)CO[C@@H](C)C3=O)CC1 1857621432 SWOUTBBDHGUMQN-ICSRJNTNSA-N 470.566 2.757 0 1 JFAF Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(C(=O)O[C@H](C(=O)NC(C)(C)C)c1no[n+]([O-])c1C)O2 1857635419 QCJLHULFNJDTBG-CVDCTZTESA-N 461.515 2.530 0 1 JFAF O=C(NCCc1ccccc1Cl)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)N1CCOCC1)c1ccccc1 198921406 CYQBTBJHODMEED-GOTSBHOMSA-N 499.011 2.773 0 3 JFAF O=C(NC[C@@H]1COc2ccccc2O1)[C@H]1[C@H]2C=C[C@@]3(CN(Cc4ccccc4Cl)C(=O)[C@H]13)O2 250093173 XPLPTUWDJQHVAP-KEWSPCRVSA-N 466.921 2.578 0 3 JFAF CC(C)NC(=O)c1cn(Cc2ccccc2)cc(C(=O)NCCc2nc3ccccc3[nH]2)c1=O 12246155 KZQPJUDETLANDU-UHFFFAOYSA-N 457.534 2.884 0 1 JFAF COc1cc([C@H](c2cc(OC)c3c(c2)OCO3)[C@@H]2COC(=O)[C@H]2COC(C)=O)cc(OC)c1O 13461604 KERKFCAENSLKLT-VWKPWSFCSA-N 474.462 2.631 0 1 JFAF biogenic COc1ccc2c(c1)CO[P@@](=O)(OC[C@H]1C[C@@H](F)[C@@H](n3cnc4c(N)ncnc43)O1)O2 29395118 FZNHHDUYEVPCCQ-RHXNWZDNSA-N 451.351 2.777 0 1 JFAF CCOC(=O)N1CCN(Cc2cc(Nc3nc(C)cn4c(-c5cn[nH]c5)cnc34)sn2)CC1 64528410 AJAPUOJXCNFBFT-UHFFFAOYSA-N 467.559 2.902 0 1 JFAF COc1ccccc1N1CCN(C[C@H]2CO[C@@](CN3C(=O)CCCC3=O)(c3ccccc3)O2)CC1 64531798 YXYDEEZYQMLTIS-WXVAWEFUSA-N 479.577 2.625 0 1 JFAF CNC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCOC)cc21 82174087 GYBYZIAJDNFATH-FQEVSTJZSA-N 474.602 2.709 0 1 JFAF O=C(OCc1c(-c2ccccc2)no[n+]1[O-])c1cc(N2C(=O)c3ccccc3C2=O)ccc1O 95556595 BTSFGMLUQPKGOV-UHFFFAOYSA-N 457.398 2.838 0 1 JFAF O=C(CCN1CCCCC1)N[C@@H]1CC[C@@H](CC(=O)N2CCC(Cc3ccccc3)CC2)O[C@@H]1CO 95677322 HBACCIGQRKGJSE-JIMJEQGWSA-N 485.669 2.759 0 1 JFAF COc1ccccc1S(=O)(=O)Nc1ccc2c(c1)OC[C@H](C)NC[C@@H](C)[C@H](OC)CN(C)C2=O 95687589 FIIUFTBHWQMKFJ-HYFFOGBASA-N 491.610 2.590 0 1 JFAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccncc3)cnc2O[C@H]1CN(C)C(=O)NC1CCCC1 95729847 PJWNFWGAMQWGLI-IXFSTUDKSA-N 481.597 2.948 0 1 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)Cc1ccc(C(F)(F)F)cc1 95847806 QAXWADXATYBNKX-JBYIUTFZSA-N 497.562 2.953 0 1 JFAF Cc1nn(C)cc1NC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)NC(C)C)cc3C(=O)N2C)O1 95891902 XOJCFKWHPQYSTA-UCNVEGJOSA-N 498.584 2.668 0 1 JFAF O=C(CSC1=NC(=O)N(CCCN2CCOCC2)[C@H]2CCC[C@H]12)Nc1ccc2c(c1)OCO2 103000369 HVLGUGUNHFEPAX-ROUUACIJSA-N 474.583 2.812 0 1 JFAF Cc1nn(C2CCOCC2)c2sc(C(=O)N[C@H]3CC[C@@H](N4CCN(C)C(=O)C4)CC3)cc12 114712954 QPDHQKDNBNYAIX-QAQDUYKDSA-N 459.616 2.573 0 1 JFAF CC(C)(CO)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(F)c(F)c3)c2)c2cnc(N)nc21 169708071 LULWOIZCUQPQBS-UHFFFAOYSA-N 480.475 2.826 0 1 JFAF O=C1[C@@H]2[C@H]3CC[C@@H]([C@@H]4CC[C@@H]34)[C@H]2C(=O)N1CCCCN1CCN(c2nccnc2Cl)CC1 253669602 GNVHTRWGQROSFM-XRNRSJMDSA-N 458.006 2.699 0 1 JFAF O=S(=O)(c1ccc2nc(-c3ccc4[nH]nc(Br)c4c3)[nH]c2c1)N1CCOCC1 587008427 VNIVCLMZLDUOEI-UHFFFAOYSA-N 462.329 2.890 0 1 JFAF O=C(c1nc2cc(C(=O)N3CCN(CCO)CC3)ccc2[nH]1)c1c(Cl)ccc(F)c1Cl 587132541 CXCJDPHBMPNFCH-UHFFFAOYSA-N 465.312 2.990 0 1 JFAF COC(=O)[C@@H]1N(C)S(=O)(=O)c2ccccc2[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587848108 ZPSAZDPFKGEUIA-CKBSFLJSSA-N 483.359 2.542 0 1 JFAF COC(=O)C(C(=O)OC)c1cc(OC)n(-c2cc3cnccc3c(Br)n2)c1OC 587939110 ALENHHXESFCMJX-UHFFFAOYSA-N 464.272 2.630 0 1 JFAF CS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)OC[C@@H](Cc1ccccc1)NC(=O)c1ccccc1 653802034 KYTCXORJMTYQIH-DNQXCXABSA-N 480.586 2.731 0 1 JFAF CC(C)S(=O)(=O)C1(c2cc(-c3c[nH]c(=N)cc3C(F)(F)F)nc(N3CCOCC3)n2)CC1 1857755616 RDYWKKDTYJYIFF-UHFFFAOYSA-N 471.505 2.619 0 1 JFAF C[C@@]12C(=O)N(CCO)CC(=O)N1C[C@@H](c1ccc(Br)cc1)c1c2[nH]c2ccccc12 2138178 PXTBWVIKJRUVQX-GAJHUEQPSA-N 468.351 2.954 0 1 JFAF biogenic O=C(CSc1nc2ccsc2c(=O)n1Cc1ccc2c(c1)OCO2)NC[C@H]1CCCO1 2909088 FTCQTTDMVPFPLO-CQSZACIVSA-N 459.549 2.622 0 1 JFAF C[C@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(NC(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1 9669903 FCGFHBGLTVUDMJ-IDPBPBMLSA-N 473.595 2.918 0 1 JFAF O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(C2=NS(=O)c3ccccc32)CC1 13650151 GFBGRSMRRPPLGQ-UHFFFAOYSA-N 456.612 2.577 0 1 JFAF CC(C)(C)OC(=O)N1CCN(C(=O)CCCOc2ccc3nc4[nH]c(=O)[nH]c4cc3c2)CC1 13725818 XZXBLRVHODXFFB-UHFFFAOYSA-N 455.515 2.643 0 1 JFAF COc1cccc(C(OC)(c2cccc(OC)c2)[C@@H](Oc2nc(OC)cc(OC)n2)C(=O)O)c1 13756037 NKUABLQDYCDPIT-NRFANRHFSA-N 470.478 2.933 0 1 JFAF CC(=N)N1CCC(Oc2ccc([C@@H](Oc3ccc4c(c3)CN(C(=N)N)CC4)C(=O)O)cc2)CC1 13782208 HDBKVGRWBKUKBB-HSZRJFAPSA-N 465.554 2.983 0 1 JFAF CCOCCN1C(=O)N(CCOCC)[C@@H](Cc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1Cc1ccccc1 14908011 MPOLZPRZMBTQLP-QEGGNFSNSA-N 470.610 2.741 0 1 JFAF CCCn1c(=O)c2[nH]c(-c3cnn(Cc4nc(-c5cccc(C)c5)no4)c3)nc2n(CCC)c1=O 28564207 KBKMBTRVTSCGHX-UHFFFAOYSA-N 474.525 2.977 0 1 JFAF CCC[C@H](C)S(=O)(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1 28968583 QTSJSLQPUUQLOW-KSNOWIBYSA-N 490.666 2.867 0 1 JFAF C[C@H]1CCCCC[C@@H](O)C(=O)[C@H](S[C@@H]2CC(=O)O[C@H](C)CCCCC[C@H](O)C2=O)CC(=O)O1 34473828 NUPJXSWNOKBNII-UEDNIHKISA-N 486.627 2.889 0 1 JFAF biogenic OC[C@H]1O[C@@H](c2cc(Cc3ncc(-c4ccsc4)s3)c(Cl)cc2F)[C@H](O)[C@@H](O)[C@@H]1O 71294339 IUKVMPDZHJWSFL-QSWMPLQWSA-N 471.959 2.770 0 1 JFAF O=C(Nc1cc(F)ccc1F)N[C@H]1CC[C@@H](CC(=O)N2CCc3ccccc3C2)O[C@@H]1CO 95677761 BOSRLBMZBBTOKS-RCZSKKKRSA-N 459.493 2.970 0 1 JFAF CCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@@H]1C 95686937 OLOVARLONDNZHC-VVBPWWLESA-N 486.569 2.978 0 1 JFAF COc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1cncnc1)O2 95703627 XNGUUOPHAZSBCU-MHPIHPPYSA-N 491.592 2.899 0 1 JFAF COC(=O)CCCC[C@H](Cc1ccccc1)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1 96900575 SAMMWGASWGWLGX-KNQAVFIVSA-N 464.584 2.731 0 1 JFAF Cn1cc(-c2nc3c(N4CCN(Cc5cccnc5)CC4)c(Br)cnc3[nH]2)cn1 113319698 KLCAJPNNJWCSJD-UHFFFAOYSA-N 453.348 2.838 0 1 JFAF C[C@@H](CO)N1CCN(c2ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nc2)CC1 113525163 WAQVNITUBIANSO-SFHVURJKSA-N 492.628 2.890 0 1 JFAF CC(=O)c1ccc(N2CCN(C(=O)CN3CC[C@H](C(=O)Nc4ccc(O)c(Cl)c4)C3)CC2)cc1 144969077 YPNCCYRKEHPJMN-IBGZPJMESA-N 484.984 2.857 0 1 JFAF COCCOc1ccc2c(c1)[C@@]1(N=C(N)N(CC(F)(F)F)C1=O)C1(CCC(OC)CC1)C2 146799026 NYJHTZZQRBZUEK-CBBPLWRESA-N 455.477 2.758 0 1 JFAF NC(=O)C1=c2ncnc(N[C@@H](CCN3CCCC3)c3cccc(NC(=O)c4ccccc4)c3)c2=CCC1 167004081 VGTHGZPXVRMONY-VWLOTQADSA-N 496.615 2.578 0 1 JFAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(NCc4ccc(F)cc4Br)nc23)N1 205043039 IUWVFUOOMFMJHP-WCSRMQSCSA-N 486.305 2.998 0 1 JFAF O=S(=O)(Nc1ccncn1)c1ccc2c(OCc3cccnc3N3CCOCC3)nccc2c1 225041153 BFBQQSJSMCJJIB-UHFFFAOYSA-N 478.534 2.636 0 1 JFAF CC(=O)O[C@@H]1[C@H](c2ccc(=O)oc2)[C@@]2(C)CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)C[C@H](O)[C@]34C)[C@]23O[C@H]13 299853503 LSTXJZUCJIEQDL-VTBFSACKSA-N 458.551 2.771 0 1 JFAF NC(=O)CNS(=O)(=O)c1cccc(-c2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)c1 586935125 FDLKJUSGSWSQMD-UHFFFAOYSA-N 477.262 2.775 0 1 JFAF COC(=O)c1nnn(C[C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1C(=O)OC 587343228 SDFHBVQAPJRZKP-SBUREZEXSA-N 469.425 2.514 0 1 JFAF COc1ccc(/C=C/Cc2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)c(OC)c1 587929343 NRDSUDGPFJAZMY-ONEGZZNKSA-N 450.539 2.586 0 1 JFAF NS(=O)(=O)c1ccc(-c2cn([C@H](Cc3ccccc3)C(=O)NCCc3ccsc3)nn2)cc1 1857598427 CEIQMBXHBBOYON-JOCHJYFZSA-N 481.603 2.797 0 1 JFAF CN1CCCN(S(=O)(=O)c2cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc2F)CC1=O 1857611616 GMGVSKDHJUPWHA-UHFFFAOYSA-N 457.886 2.723 0 1 JFAF NC(=O)c1cccc2c(=NCc3c(F)cccc3C(F)(F)F)[nH]c(=NCc3cn[nH]c3)[nH]c12 1857757469 HSSGXIXMNATULP-UHFFFAOYSA-N 459.407 2.678 0 1 JFAF COC[C@@H]1CCCN1C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=S)Nc1ccc(-n2cccn2)cc1 2356403806 VJZBZACZNQUEJW-KZTDQWPFSA-N 468.671 2.980 0 1 JFAF COC1=C(CO)C(=O)OC1=C1OC2=CCCN3[C@H]([C@H](O)CCCC(C)C)CCC[C@@H]3[C@@H]2[C@H]1CO 2356497370 LRXHFDHIHFRULZ-GGPUMOOHSA-N 477.598 2.600 0 1 JFAF O=C(CN1CCCN(S(=O)(=O)c2ccc(Br)cc2)CC1)Nc1ccc2c[nH]nc2c1 6498263 SANDQFMIFLGEGS-UHFFFAOYSA-N 492.399 2.661 0 3 JFAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccn2)Oc2cc(Br)ccc2S1(=O)=O 61921746 GYAWJRHAHFFNSG-GQIGUUNPSA-N 498.443 2.745 0 3 JFAF CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1 5543832 CPJXGSSAFOBYDR-UHFFFAOYSA-N 458.570 2.919 0 1 JFAF Nc1ncnc2cc(CN3CCN(Cc4nc5cc(C(F)(F)F)ccc5[nH]4)CC3=O)ccc12 13439847 RVRVFCFMHAOXIO-UHFFFAOYSA-N 455.444 2.952 0 1 JFAF CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2NC(=O)CCCC[n+]2ccccc2)cc1 27983439 YSSQAYVWGHJXCK-UHFFFAOYSA-O 495.581 2.860 0 1 JFAF CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)c1cocn1 27987983 ITBXUNOTZSBDSR-FKBYEOEOSA-N 498.580 2.940 0 1 JFAF CCOCCOC(=O)[C@@]1(C(=O)O)Oc2ccc(C[C@@H](C)NC[C@H](O)c3cccc(Cl)c3)cc2O1 29561118 OZEPVEBYPNGSRR-YIEPVFBUSA-N 493.940 2.726 0 1 JFAF O=C(OCc1ccc2ccccc2n1)[C@@H]1CCCN1C(=O)NC[C@@H]1CC(Br)=NO1 35075475 AUFGBLXYMJFVFK-RDJZCZTQSA-N 461.316 2.949 0 1 JFAF O=C(c1ccccc1Cl)N1CCN(C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1 40762876 FWCITOXYERXDOI-QFIPXVFZSA-N 461.900 2.556 0 1 JFAF CCCCO[C@H]1C[C@H](C(=O)N2CC[C@H](NC(C)=O)C2)N(C(=O)/C=C/c2ccccc2OCC)C1 82199696 YEARXLCHRHDOJU-ZNWBGWDYSA-N 471.598 2.622 0 1 JFAF COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4OC)c3=O)[C@@H]1N2Cc1ccccc1 95881597 VLQJEDUGSYPRCL-KAKDDGLXSA-N 460.530 2.861 0 1 JFAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2cccc(C(F)(F)F)c2)O1)NCc1ccncc1 95885426 BKDRKWVRDLNVBB-BXXSPATCSA-N 493.526 2.916 0 1 JFAF CC[C@H](C)[C@H]1NC(C)(C)NC(=O)[C@@H](Cc2c[nH]c3cccc(I)c23)NC1=O 140856030 RAYWJVTXIHNQIG-UXEPBGEESA-N 482.366 2.670 0 1 JFAF Cc1nc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)C(C)C)[C@H]3c3cccnc3N3CCOCC3)cc2)no1 169696503 AJRRZUQYBDBDIC-NHCUHLMSSA-N 489.532 2.775 0 1 JFAF CC(C)[C@H](NC(=O)Cn1c(O)c(Cc2c[nH]c3ccccc23)[nH]c1=O)C(=O)c1nnc(C(C)(C)C)o1 169716885 NBBWATNXCDKRBK-IBGZPJMESA-N 494.552 2.658 0 1 JFAF NC(=O)c1nc(N[C@H]2CCNC2=O)nc(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)n1 221183813 NSFYQNROAOFSKV-HNNXBMFYSA-N 474.399 2.629 0 1 JFAF CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3cc4c(cc3[nH]2)NC(=O)CC4)C(C)C)cc1 586940031 YYZHXHRDTNSCGV-QFIPXVFZSA-N 469.567 2.759 0 1 JFAF CCCC(=O)Nc1ccc(OC[C@@H](O)CNC(C)C)c(-c2ccc3c(O)nc(O)nc3n2)c1 587369751 OJGLDRBHJSIHRP-HNNXBMFYSA-N 455.515 2.579 0 1 JFAF CCOC(=O)c1nnn(C[C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c1C(=O)OCC 587761715 VCHPUNAGCWFDOY-BIBXISHDSA-N 483.338 2.983 0 1 JFAF CCN(CC)S(=O)(=O)c1ccc2c(c1)[C@@]1(N[C@H](C(=O)C(F)(F)F)Cc3ccccc31)C(=O)N2 962762507 JHAAXUGMRUMNJP-GHTZIAJQSA-N 481.496 2.559 0 1 JFAF CC(=O)[C@@H]1C(=O)C[C@](C)(C(=O)O)C[C@]12N[C@@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12 963177503 IPROYWYSNHSMKZ-OYYCAODRSA-N 461.820 2.812 0 1 JFAF COc1ccc2c(c1)[C@@]1(C=CN2C)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21 963730317 LQVNCGTYRMCHDG-QEMZJVQQSA-N 499.567 2.934 0 1 JFAF COCCOc1cncc(Cc2cccc(CNC(=O)c3nc(N)nc4c(OC)cccc34)n2)c1 1772575011 BVKYBOZVLITWKN-UHFFFAOYSA-N 474.521 2.557 0 1 JFAF COc1ccc(C2=NN(C3CCN(c4cc[nH]c(=N)n4)CC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC 1857581731 UAHRMESTJPCBFW-RBUKOAKNSA-N 462.554 2.704 0 1 JFAF CC=CC=CC=CC(=O)N[C@H](CC(=O)N[C@H](C(=O)[C@@H]1C(=O)NC(=O)[C@@H]1C)C(C)C)c1ccccc1 2356491707 OHDXGZAYYBMHCY-ILEGPTGMSA-N 479.577 2.541 0 1 JFAF CC1=C(C(=O)N2CCOCC2)C[C@@H](CC(=O)NCc2ccco2)C(=O)N1Cc1ccc(F)cc1 61921720 OPTAFQRMRWYDKM-IBGZPJMESA-N 469.513 2.607 0 3 JFAF O=C(NC[C@H](O)c1ccccc1)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1cnccn1 790500 GIHLGMANBJSCEL-PUHATCMVSA-N 452.555 2.506 0 1 JFAF O=C(NC[C@H](O)c1ccccc1)c1ccc(N2CCC3(CC2)C[C@@H](O)c2c(F)cccc2O3)nn1 43195408 DUSOQMDRYWOWPW-RTWAWAEBSA-N 478.524 2.934 0 1 JFAF CC(=O)N1c2cc(S(=O)(=O)N3CCN(c4ccccn4)CC3)c(Br)cc2C[C@H]1C 44139569 DYGPXRKCSJYJTO-CQSZACIVSA-N 479.400 2.653 0 1 JFAF O=C(NC[C@@H](O)c1ccccc1)c1ccc(N2CCC3(CC2)C[C@@H](O)c2ccc(F)cc2O3)nn1 45365944 JBMJKLDKGMSAEW-FGZHOGPDSA-N 478.524 2.934 0 1 JFAF O=C(Nc1ccc(F)cc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1 45367337 WTWXJMUDRHOZFG-UHFFFAOYSA-N 479.516 2.995 0 1 JFAF Cc1cc([C@H](OC[C@H](O)CNc2nnn[nH]2)c2ccncc2)c2cc(Br)ccc2n1 49049382 NXMAARNWGIQIIY-DNVCBOLYSA-N 470.331 2.793 0 1 JFAF Cc1cc([C@@H](OC[C@H](O)CNc2nnn[nH]2)c2ccncc2)c2cc(Br)ccc2n1 49049386 NXMAARNWGIQIIY-BEFAXECRSA-N 470.331 2.793 0 1 JFAF COc1cc2nc(N3CCC(CNC(=O)c4ccoc4)CC3)nc(NC[C@@H](C)O)c2cc1OC 82119339 MTCHGGWFTDIODQ-OAHLLOKOSA-N 469.542 2.679 0 1 JFAF COc1ccccc1CN1[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@H]1[C@@H](C(=O)N(C)C)[C@@H]2CO 95884651 CAYQEZITEZQLOQ-KAKDDGLXSA-N 463.578 2.676 0 1 JFAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccc(F)cc2)O1)N1CCc2ccccc2C1 95885943 KNZMNGHBCOUWJQ-ZJSPYRCASA-N 468.569 2.910 0 1 JFAF CCCNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@H]2[C@H](CO)O1 95899909 OHOZGQQLICNLRJ-GODDJFOZSA-N 468.506 2.578 0 1 JFAF COc1ccc(-c2cc3c(C)nc(N)nc3n([C@@H]3CCN(C(=O)OC(C)(C)C)C3)c2=O)cn1 117704416 VRBVFUKBFVVTPZ-OAHLLOKOSA-N 452.515 2.935 0 1 JFAF O=S(=O)(Cc1nc(-c2cccc3[nH]ccc23)nc2c1OC[C@H]1COCCN21)C(F)(F)F 218164686 XCGNXFKEMMMUMN-LLVKDONJSA-N 454.430 2.657 0 1 JFAF Cn1cc(-c2ccc(-c3cnc(N)c(Cl)c3N3CCC4(CC3)NC(=O)NC4=O)cc2)cn1 219618032 WLNUDRFOSHWBNG-UHFFFAOYSA-N 451.918 2.563 0 1 JFAF CC1(C)C(=O)[C@H]2C[C@]34O[C@@]2(O)[C@@]2(COC(=O)C[C@H]12)[C@@H]3CC[C@]1(C)[C@@H](c2ccoc2)OC(=O)C[C@@H]14 238745307 VIOKSDWKSSMHBF-OKWFZQIWSA-N 470.518 2.936 0 1 JFAF CNS(=O)(=O)N1CCC(c2nc3cc(Br)c(Br)cc3[nH]2)CC1 586954340 HGTJFOOTBXZEMH-UHFFFAOYSA-N 452.172 2.732 0 1 JFAF CC(=O)N1CCc2nc(N3CCN(Cc4ccc(F)cc4F)CC3)c(NC3CCC3)nc2C1 1772596257 OLCPSLUHIDGRAC-UHFFFAOYSA-N 456.541 2.946 0 1 JFAF Cn1cc(C(=O)C2CC2)c2cc(Nc3nccc(-n4cc(CN5C[C@H](O)CO5)cn4)n3)ccc21 1772633489 LGAANFVKOYQKJI-SFHVURJKSA-N 459.510 2.598 0 1 JFAF Cc1nnc2c(=O)n(C3CCCC3)c3nc(Nc4ccc(N5CCC(O)CC5)cc4)ncc3n12 1857617118 DPFXEVYKVFQWAV-UHFFFAOYSA-N 460.542 2.962 0 1 JFAF COc1ccccc1N1CCN(C[C@@H](O)CN2C(=O)N[C@](C)(c3cccc4ccccc34)C2=O)CC1 1857650088 CBUWAEDOOAMJSO-LYZGTLIUSA-N 488.588 2.799 0 1 JFAF C=CC(=O)NCCCC[C@H](NC(=O)Nc1ccc(F)cc1)C(=O)N1CCN(c2cccc(C)n2)CC1 1857757878 WFNSMSYRZSTVOQ-QFIPXVFZSA-N 496.587 2.841 0 1 JFAF Cc1noc([C@H]2C[C@@H](c3ccc(C(F)(F)F)cc3)CN(C(=O)N3CCS(=O)(=O)C3)C2)n1 1911570251 BCJOKAFRZRDMFV-CABCVRRESA-N 458.462 2.778 0 1 JFAF CCNC[C@](O)(CCCCC[C@@H]1CC[C@H]([C@@H]2CC[C@H](O)[C@@H](C)N2)C[C@H]1CNC)CC(=O)O 2356290762 BCMHWLFTQFECLC-VGXJCOLASA-N 455.684 2.506 0 1 JFAF COCC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3ccc(OC)c(OC)c3)[C@H](O)[C@@H]2[C@@H]1C 2356310684 CQDKDTUUTFVPEQ-KAFCRNJTSA-N 490.641 2.911 0 1 JFAF CC[C@H](C)[C@H](NC(=O)[C@@H](C(C)C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O)C(=O)O 2356634593 KDMLCMAVOWBBFJ-IKPCFJPMSA-N 468.554 2.844 0 1 JFAF CC(C)=CCc1c2c(cc3nc(O)oc13)[C@@]1(C[C@@]34NC(=O)[C@@]5(CCCN5C3=O)C[C@H]4C1(C)C)C(=O)N2 2356785369 ACTXZMFGGNSUTJ-CBZOUXFGSA-N 490.560 2.912 0 1 JFAF COc1cc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H]2OC[C@H]3n2nnnc2SC2CCCC2)cc(OC)c1 2356805606 ADEUIWPTHNYDEP-AKHDSKFASA-N 477.543 2.681 0 1 JFAF CC(=O)N1CCc2cc(S(=O)(=O)N[C@H](CC(C)C)C(=O)Nc3cc(C(=O)O)ccc3C)ccc21 3959340 SSXQHUZODRUPLQ-OAQYLSRUSA-N 487.578 2.934 0 3 JFAF CC(C)OCCCNC(=O)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1 9608171 POYBJZPSJMEZAF-UHFFFAOYSA-N 454.618 2.707 0 3 JFAF C/C=C/c1ccc2c(c1)O[C@H](CN(C)CC1CCOCC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O 61922323 PJAYKLYFYLNPHZ-FBCKQLBLSA-N 466.644 2.847 0 3 JFAF COC(=O)[C@]12CCCCC=C1N(Cc1ccco1)C(=O)[C@H](CC(=O)N1CCN(C(=O)C3CC3)CC1)C2 199218521 INLUXNJBLFVYQZ-HRFSGMKKSA-N 497.592 2.716 0 3 JFAF CCOc1ccccc1C1=NO[C@H](c2ccccc2OC)[C@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 770908 CIQPHZMGQUSKLS-OUPRXKBMSA-N 451.523 2.923 0 1 JFAF COc1ccc(CCN2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)NCc3ccc(C)cc3)[C@H]4C2=O)cc1OC 9673066 PYADGSKXTGQQND-VHENIMGFSA-N 462.546 2.653 0 1 JFAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)COc4ccccc4OC)CC3)cc21 13179015 XFFUCPCWSGSZNM-UHFFFAOYSA-N 483.496 2.595 0 1 JFAF Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCc4ccc(Cl)cc4)cc3)cc2n(C)c1=O 13678860 WPGDHSTZOBGPJX-UHFFFAOYSA-N 452.898 2.581 0 1 JFAF CC(C)C[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)n1c(=O)[nH]c2ccccc2c1=O 16025354 JDCCMERWOVUAQP-LEWJYISDSA-N 462.506 2.570 0 1 JFAF biogenic COc1ccc2c(c1F)C[S@@](=O)c1c(C(F)(F)F)nn(-c3ccc(S(N)(=O)=O)cc3)c1-2 49110638 ZTHCJOHRDXMFFI-PMERELPUSA-N 475.445 2.974 0 1 JFAF Cc1c(C(=O)NCc2ccccc2)nc(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O 71294977 AUUWRGQLAJVLPA-NHCUHLMSSA-N 469.513 2.904 0 1 JFAF COC(=O)Cn1c(=O)c(NCc2ccc(NC(C)=O)cc2)c2n(c1=O)C[C@H](CC1CCCCC1)N2 82204919 FIBWJXQPPBHLKV-FQEVSTJZSA-N 483.569 2.518 0 1 JFAF Cc1cccnc1-n1c(Cn2nc(C#C[C@@H](C)O)c3c(N)ncnc32)cc2cccc(C)c2c1=O 88345917 YGRWGOVLXXOGIR-QGZVFWFLSA-N 465.517 2.505 0 1 JFAF O=C(C[C@H]1C=C[C@@H](NC(=O)C2CCOCC2)[C@@H](CO)O1)Nc1ccc(-c2ccccc2)cc1 95677194 YALXHXGZPIMCNA-WXFUMESZSA-N 450.535 2.910 0 1 JFAF CC(=O)N1[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]1[C@@H](C(=O)NCc1cc(F)cc(F)c1)[C@@H]2CO 95880315 WKWCCHWXGWUPTF-VGCGRUFVSA-N 497.542 2.910 0 1 JFAF COc1ccc(-c2ccc3n(c2=O)C[C@H]2[C@H](CO)[C@@H](C(=O)O)[C@@H]3N2C(=O)c2ccccc2F)cc1 95881581 HJRLJVUTEJWJEN-XSEFMFLKSA-N 478.476 2.552 0 1 JFAF O=S(=O)(c1ccccc1)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2Cc1ccc2c(c1)OCO2 95893408 LSXOOOLAVAMWIZ-WRALFONMSA-N 464.543 2.953 0 1 JFAF CO[C@H](CN(C)Cc1nccs1)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(C)cc1 95899128 APKXKRHWPGHKNH-NLWGTHIKSA-N 455.646 2.606 0 1 JFAF Cn1cc(S(=O)(=O)NCc2cccc([C@H](Cc3ccccc3)CN3CCOCC3)c2)cn1 114247931 FMXDGIFSBYAIOK-HSZRJFAPSA-N 454.596 2.557 0 1 JFAF NC(=O)c1cccc(-c2ccc3c(c2)CCn2c-3cc(OC[C@H]3COc4ncccc4O3)nc2=O)c1 219968606 ZVLOGVWRKRHVLV-FQEVSTJZSA-N 482.496 2.846 0 1 JFAF COc1ccc(CCN2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)NCc3ccc(C)cc3)[C@@H]4C2=O)cc1OC 251484103 PYADGSKXTGQQND-IFZRMHHFSA-N 462.546 2.653 0 1 JFAF COC(=O)CN1CCN(C(=O)c2cn3c(ccc4c(C(F)(F)F)cc(C(F)(F)F)nc43)n2)CC1 473151262 OUADAWWPLSHTNO-UHFFFAOYSA-N 489.376 2.851 0 1 JFAF CCC[C@@]1(C2CCNCC2)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1 963702461 JPWJAXHNFXEKJZ-NLJOTIRTSA-N 465.594 2.795 0 1 JFAF COc1ccc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1N1CCN(C(C)=O)C(C)(C)C1=O 1772635662 MWOKMLSFCBABLO-UHFFFAOYSA-N 476.459 2.980 0 1 JFAF CCc1nnc([C@H](CO)NC(=O)c2c(C)nc3c(OCc4c(F)cccc4F)cccn23)o1 1772651444 OMOMETHCKAMWPQ-INIZCTEOSA-N 457.437 2.909 0 1 JFAF O=C(O)C[C@H]1CCN(C(=O)COc2ccccc2)C[C@H]1CCN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 2356388017 NUTNJKDFYJSSGA-ODAXIHTASA-N 493.604 2.676 0 1 JFAF CNC[C@]12C=CN(C(=N)NC)C[C@]13[C@H]1CC[C@@H]4CCCC[C@H](OC)[C@@]5(O)C(C(=O)O)=C(C1)[C@]43[C@@H]5CC2 2356454190 BSXQJVDWYJGZCG-JWPNPVKQSA-N 498.668 2.703 0 1 JFAF CC1=CCC[C@@H]2[C@]1(C)[C@H](O)[C@H](O)[C@]1(C)O[C@]3(COC(=O)C3)C[C@H](OC(=O)c3cccnc3)[C@@]21C 2356625202 DKZZSXIGMYMOLZ-CGSACGSJSA-N 471.550 2.576 0 1 JFAF COc1cc(C[C@H](O)[C@@H](CC(=O)C[C@H](CCCO)c2ccc(O)c(OC)c2)OC(C)=O)ccc1O 2356769051 VNVHSLWNVBAYPK-QFMFQJCFSA-N 490.549 2.856 0 1 JFAF CN1[C@H]2CCN(Cc3cn(C)c4ccccc34)[C@@H]2C(=O)NC[C@H]1CCC(=O)NCc1ccc(F)cc1 2356808826 AKLMNQGTPUGQIM-PWMMPXSUSA-N 491.611 2.787 0 1 JFAF Cc1nc(-c2ccc(N(C)C)cc2)cc([C@H]2CN3CC[C@H]2C[C@H]3CNC(=O)CCC(=O)O)n1 2356861281 UHILTJZSDGWZBP-JBACZVJFSA-N 451.571 2.677 0 1 JFAF CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(s3)C[C@@H](C)CC4)cc2)CC1 4079370 QIROGZMOFVBIJK-HNNXBMFYSA-N 492.623 2.983 0 3 JFAF CN1C(=O)[C@H](NC(=O)Nc2cccc(-c3nnn[nH]3)c2)N=C(c2ccccc2)c2ccccc21 13734852 CAXKLUBUODFNJX-QFIPXVFZSA-N 452.478 2.828 0 1 JFAF CCOC(=O)Nc1c(-c2ccc([C@H](C)[C@H](N)C(=O)N3CC[C@H](F)C3)cc2)cn(C)c(=O)c1F 14947723 GHKYJGVCKRYKSU-AXHNFQJDSA-N 462.497 2.761 0 1 JFAF COC(=O)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cc(OC)c(O)c(OC)c2)N1)C(C)C 28252642 POAQMOACIBUFTO-VLCRHTCISA-N 481.549 2.808 0 1 JFAF CCCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1 73141609 DQTXTMOGBROIGO-UHFFFAOYSA-N 475.500 2.610 0 1 JFAF Cc1ccccc1-c1nc(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCN2CCN(C)CC2)co1 82069112 WDBITRIDJPKGBI-DEOSSOPVSA-N 489.620 2.745 0 1 JFAF CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2ccccc2)n1)C(=O)NCc1ccco1 82070958 SPOBDRNMQGNBBS-QGZVFWFLSA-N 458.565 2.645 0 1 JFAF CC[C@H](C)[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1 82235402 OQWMCQDQBBNSGE-IGKWTDBASA-N 484.641 2.893 0 1 JFAF COc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1cncnc1)O2 95703631 XNGUUOPHAZSBCU-XHNVNVPESA-N 491.592 2.899 0 1 JFAF Cn1c(=O)c2c(nc3n(CCCN4CCc5ccccc5C4)c(-c4ccccc4)cn23)n(C)c1=O 103173465 ULEYHDIUHCKJRX-UHFFFAOYSA-N 468.561 2.802 0 1 JFAF Cn1cc(S(=O)(=O)NCCOc2cccc([C@@H](Cc3ccccc3)CN3CCC3)c2)cn1 114259452 TYSSRHFFJQXYGK-QFIPXVFZSA-N 454.596 2.809 0 1 JFAF C[C@@H]1CN(CCc2ccccn2)CCN1S(=O)(=O)c1ccc([C@@](C)(O)C(F)(F)F)cc1 169290698 HATUMRZTCLZXBM-OXQOHEQNSA-N 457.518 2.789 0 1 JFAF Cn1ncc(NC(=O)c2nc(-c3cc(F)ccc3F)sc2N)c1N1CCNCC(F)(F)C1 169699268 CCECHCWJJZZENL-UHFFFAOYSA-N 469.468 2.701 0 1 JFAF COc1cccc(CNC(=O)c2nc3scc(CC(=O)Nc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1 202717201 GZABBXNLPOOGJA-UHFFFAOYSA-N 492.513 2.803 0 1 JFAF CC(=O)[C@]1(O)CC[C@]2(O)[C@]3(O)CC=C4C[C@H](O)CC[C@@H]4[C@@H]3C[C@H](OC(=O)/C=C(/C)C(C)C)[C@@]12C 263636638 HEZLCMUCJHAPTI-XVSJLQKGSA-N 476.610 2.594 0 1 JFAF CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3c(Cl)ncc(I)c3[nH]2)c1 586935038 DNTAFIDYAGKJDH-UHFFFAOYSA-N 465.704 2.898 0 1 JFAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(F)c(Br)c3[nH]2)[C@@H](C)O)cc1 586939523 VOSBYJHPZWYWFI-RFAUZJTJSA-N 458.309 2.874 0 1 JFAF CCOC(=O)Cc1ccc2nc(CNS(=O)(=O)c3ccc(Br)s3)[nH]c2c1 586942925 RLOWXFQAPIFGNN-UHFFFAOYSA-N 458.359 2.971 0 1 JFAF Cc1nnc([C@H](C)n2c(=O)c3c(nc4n(-c5ccccc5OC(F)(F)F)c(C)cn34)n(C)c2=O)o1 621431800 NATCJOKUZSYIBU-NSHDSACASA-N 489.414 2.646 0 1 JFAF CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@H]1Cc1ccc(F)cc1 962047356 VLABDESXUQPYHY-NXCFDTQHSA-N 489.547 2.801 0 1 JFAF O=C(C[C@@]1(C23CC4CC(CC(C4)C2)C3)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21)C(F)F 963211152 ARWFBIVMUANLCB-NDKHXKDDSA-N 472.536 2.804 0 1 JFAF COc1cc(/C=C2\C(=O)OC[C@@H]2Cc2ccc3c(c2)OCO3)cc(OC)c1OC(=O)CN(C)C 1857652731 KVTLXOBQURXWKJ-UWHDLEFDSA-N 469.490 2.699 0 1 JFAF C[C@H]1CO[C@@]2(O[C@@H]3C[C@H]4[C@@H]5CC=C6C[C@@H](O)C[C@H](O)[C@]6(C)[C@H]5CC[C@]4(C)[C@@H]3[C@@H]2C)[C@H](O)[C@@H]1O 2356657930 YKEDJRDTHURFJC-SJLBZYCKSA-N 462.627 2.626 0 1 JFAF CCOC(=O)N1CCc2c(sc3nc(SCC(=O)c4ccc(OC)cc4)n(N)c(=O)c23)C1 2523227 QJFOUWCBUDSZFF-UHFFFAOYSA-N 474.564 2.670 0 1 JFAF COc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)NCCCN1CCCC1=O 4044195 LMDJTQJUKXAMMZ-ZCYQVOJMSA-N 464.566 2.982 0 1 JFAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)COc4ccc(F)cc4)CC3)cc21 13179255 KRYPDKRSFNMVKA-UHFFFAOYSA-N 471.460 2.725 0 1 JFAF O=C(O)COCC(=O)N1CC[C@H]2[C@@H]1C(=O)N(c1ccc(F)c(Cl)c1)C(=O)N2Cc1ccccc1 25229656 KFQYHRGLSZELNW-GHTZIAJQSA-N 489.887 2.519 0 1 JFAF biogenic COc1ccccc1Cn1c(=O)[nH]c2cc(C(=O)NCCCN3CCCC[C@@H]3C)ccc2c1=O 28641330 ASAZKGOYLHGCGB-SFHVURJKSA-N 464.566 2.741 0 1 JFAF COc1ccccc1CCNC(=O)c1cnc(N2CCN(C(C)=O)CC2)nc1-c1ccccc1F 82153172 LKVQEHSWQRBWBD-UHFFFAOYSA-N 477.540 2.932 0 1 JFAF CC(C)C[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 82235308 VWLWCRGPRAXTGG-OYDLWJJNSA-N 482.625 2.669 0 1 JFAF CCNC(=O)c1cccc(C(=O)NCCC2CCN(c3ncnc4cc(C(N)=O)sc34)CC2)c1 95586688 JSCRCECGNHPGDY-UHFFFAOYSA-N 480.594 2.576 0 1 JFAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@H](C)N(C(C)=O)C[C@H]1C 95689071 XSWCXHAXMDYWQG-GTQRCTGISA-N 472.542 2.588 0 1 JFAF COc1ccccc1-c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1cncnc1)O2 95703632 XNGUUOPHAZSBCU-RRQZXNHTSA-N 491.592 2.899 0 1 JFAF COc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)C(C)=O)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 95708593 YVHLBRHYQCCGNE-DGGJZMOXSA-N 476.595 2.609 0 1 JFAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(C)(=O)=O)ccc2O[C@@H]1CN(C)CC1CCCCC1 95861853 LTNHNOIOHRFJQX-IUKKYPGJSA-N 481.659 2.790 0 1 JFAF COc1ccccc1Oc1c(NS(=O)(=O)c2ccccc2)nc(-c2ncccn2)nc1OCCO 115023675 JRXMWZYIZDFZJX-UHFFFAOYSA-N 495.517 2.906 0 1 JFAF Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC2(CC1)CNCCO2 169699528 NBAUIVHEQFEAEZ-UHFFFAOYSA-N 489.552 2.615 0 1 JFAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(NCc4cc(Cl)cc(Cl)c4)nc23)N1 205043191 UKZMVZHLDMARDT-RZNTYIFUSA-N 459.297 2.798 0 1 JFAF N#CC1(NC(=O)[C@@H]2Cc3ccc(c(Cl)c3)OC/C=C/CCN3CC(F)(F)C[C@@H]3C(=O)N2)CC1 205113138 ILIUGTOFZHVHFM-OHSHEKCOSA-N 478.927 2.588 0 1 JFAF COc1cccc(-c2cc(N[C@@H](C)c3cccc(S(=O)(=O)NCC(=O)O)c3)nc(C)n2)c1 205826213 TWCYBUGIBYNJEM-AWEZNQCLSA-N 456.524 2.997 0 1 JFAF CC(=O)O[C@@H]1C=C[C@]2(C)[C@@H](OC(C)=O)CC/C(C)=C(/Cl)[C@@H]3OC(=O)[C@H](C)[C@@]3(O)[C@@H](O)[C@H]2[C@H]1C 238757087 OUMILQAPYSVZNK-FSJGLMEKSA-N 484.973 2.638 0 1 JFAF CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1[C@H](C)CC 299881413 NYPGYPIEAWDSSX-STZQEDGTSA-N 458.603 2.503 0 1 JFAF CC(C)c1nc(CN2CCC(O[C@H]3CC[C@H](Oc4cnc(S(C)(=O)=O)cn4)CC3)CC2)no1 473086059 AGOVITAGWJLCPM-QAQDUYKDSA-N 479.603 2.758 0 1 JFAF CCc1cccc(-n2c(N)c(NC(=O)c3c(C)c(O)c(C)c4c3OC(C)(C)C4)c(=O)n(C)c2=O)c1 653801661 ZOHXVTGSOMHQSG-UHFFFAOYSA-N 478.549 2.969 0 1 JFAF NCCNS(=O)(=O)c1ccc(-c2ccc(CSc3nc(O)c4c(n3)CCC4)cc2)cc1 1772642187 YDCCHZDGDMSTQT-UHFFFAOYSA-N 456.593 2.867 0 1 JFAF C=CC(=O)Nc1cc(Nc2nccc(=NC(=O)c3ccccc3)[nH]2)c(OC)cc1N1CCN(C)CC1 1857555970 XZFDGUJHFBTGHV-UHFFFAOYSA-N 487.564 2.779 0 1 JFAF COc1cc(O)c(C(N)=O)c2oc(C(=O)NCC3CCN(C(=O)c4ccc(F)cc4)CC3)c(C)c12 1857767536 NWPHGJXWWSCNOD-UHFFFAOYSA-N 483.496 2.976 0 1 JFAF COc1ccc(-c2cc(C[C@@H]3CC[C@H](O)[C@H](CNS(=O)(=O)c4ccccc4)O3)no2)cc1 2356553061 MHPSHJATLDGSFV-RRPUWOKSSA-N 458.536 2.780 0 1 JFAF CN(C)CC(=O)N1CCN2C(=O)c3cc(-c4cccc(C(F)(F)F)c4)ccc3NC(=O)[C@@H]2C1 25208267 FSVGOHGWGVUWCG-IBGZPJMESA-N 460.456 2.539 0 1 JFAF biogenic NC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cnc2ccccc2n1)C1(O)CCCCC1 26267485 KFTPAHYDNCYGGH-UCFCWBNQSA-N 476.577 2.519 0 1 JFAF CN(C(=O)CCCOc1ccc2c(c1)CN1CC(=O)N(CN3CCOCC3)C1=N2)C1CCCCC1 26274938 KUYGTFAVPSRLAO-UHFFFAOYSA-N 483.613 2.572 0 1 JFAF O[C@@H]1CS[C@@H](n2cnc3c(NCc4cccc(Br)c4)nc(Cl)nc32)[C@@H]1O 28656116 HMQUFUXKXUSFFV-IXPVHAAZSA-N 456.753 2.822 0 1 JFAF O[C@](CN1CCN(CCCOc2ccccc2)CC1)(Cn1cncn1)c1ccc(F)cc1F 45288141 MLSSUXIIUSPNIK-XMMPIXPASA-N 457.525 2.531 0 1 JFAF O=C(O)c1ccccc1C(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 59511223 VVJPCRAHGNSJDF-UHFFFAOYSA-N 479.464 2.834 0 1 JFAF COC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)N[C@@H](CC(C)C)C(=O)OC 66100335 GFYLLPDGCARQEH-OALUTQOASA-N 465.547 2.512 0 1 JFAF COc1cc(OC)cc(-c2nc(C(=O)N[C@H](Cc3ccccc3)C(=O)N3CCNCC3)cs2)c1 82080891 PKYKUXYGLSKPSJ-OAQYLSRUSA-N 480.590 2.600 0 1 JFAF COc1ccccc1CC(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 82196503 MESMRQVYZQXPEI-YCAMKHIRSA-N 466.578 2.844 0 1 JFAF O=C1CCCN1CCn1c(=O)c(NCC2CCCCC2)c2n(c1=O)[C@@H](c1ccccc1)CN2 82209241 ZOMPKCDIFDELGP-HXUWFJFHSA-N 451.571 2.640 0 1 JFAF COc1cc(C[C@H](O)[C@H](CC(=O)C[C@H](CCCO)c2ccc(O)c(OC)c2)OC(C)=O)ccc1O 85595848 VNVHSLWNVBAYPK-WMDMVVLCSA-N 490.549 2.856 0 1 JFAF biogenic,in-vitro COc1ccccc1-n1c(Cn2nc(C#C[C@@H](C)O)c3c(N)ncnc32)cc2cccc(C)c2c1=O 88345994 DUCDYUKLPFHWMS-QGZVFWFLSA-N 480.528 2.810 0 1 JFAF Cc1ccc(S(=O)(=O)N[C@@H]2C=C[C@H](CC(=O)NCc3ccc(Cl)c(Cl)c3)O[C@@H]2CO)cc1 95864569 VYXLFPBJZRLFMI-MAODMQOUSA-N 499.416 2.971 0 1 JFAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(CC1CC1)CC31CN(S(=O)(=O)c2cccs2)C1 95868905 MWRUPYRYPZPXJS-HXUWFJFHSA-N 487.647 2.950 0 1 JFAF O[C@@](CN1CCN(Cc2ccc3ccccc3n2)CC1)(Cn1cncn1)c1ccc(F)cc1F 96927699 KMMZGNGSACMVRQ-VWLOTQADSA-N 464.520 2.810 0 1 JFAF NC(=O)n1cc(NC(=O)N2[C@H](C(=O)NCc3cncc(Cl)c3)C[C@@H]3C[C@H]32)c2ccccc21 205053482 WGCYZVNNJOHHHV-BKTGTZMESA-N 452.902 2.928 0 1 JFAF COc1cc(C)cc2cc(-c3c(CN(C)C)c(CN4CCNCC4)n4ncnc(N)c34)sc12 220094750 CHCIWPISCYSGGD-UHFFFAOYSA-N 465.627 2.977 0 1 JFAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(I)cc3[nH]2)[C@@H](C)O)cc1 586934688 ABTBMQOTXZLYSA-QLJPJBMISA-N 487.319 2.577 0 1 JFAF CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4c(Cl)nc(Cl)cc4[nH]3)cc2)CC1 586956228 AGNKKIFODCDNBI-UHFFFAOYSA-N 454.339 2.785 0 1 JFAF N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2ccc(F)cc2[nH]1 587045102 DWGWSRJNYDFWPQ-RNVRALISSA-N 462.595 2.714 0 1 JFAF Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(=O)O)cc3)n2C)c(Cl)c1F 1857578279 FZERODPPPZPRTN-OAHLLOKOSA-N 482.917 2.601 0 1 JFAF C[C@]12CC[C@@H](O)[C@](C)(CO)[C@@H]1Cc1sc(=NCc3ccccc3)[nH]c1[C@H]2CC(=O)N1CCOCC1 2356312000 PXTRRHKTSCVKQB-BDEKBAJZSA-N 499.677 2.842 0 1 JFAF CC(C)CNc1cccnc1N1CCN(C(=O)c2ccc(C(=O)NCCCn3ccnc3)cn2)CC1 3923611 QQGVCNOWEGSPOU-UHFFFAOYSA-N 490.612 2.524 0 1 JFAF COc1cc(OC)c([C@@H]2OC(=O)[C@H]3[C@H](c4cc(OC)c(OC)cc4OC)OC(=O)[C@@H]23)cc1OC 5808596 GOFDMRDWBWJFJM-CZYKHXBRSA-N 474.462 2.867 0 1 JFAF COCCOC(=O)N1CCC([C@H](NS(=O)(=O)c2ccc(-c3ccccc3)cc2)C(=O)O)CC1 13863415 IMQVPVWXNJYVAS-NRFANRHFSA-N 476.551 2.580 0 1 JFAF C[C@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(c3ccccc3C(=O)NCCN3CCOCC3)C(=O)N12 16033045 ZUBLKRJNTDZBPV-GAJHUEQPSA-N 487.560 2.684 0 1 JFAF biogenic N=C(N)c1cccc(-c2noc(N)c2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1 27749780 CXBBRHOHUBQVKY-UHFFFAOYSA-N 476.518 2.775 0 1 JFAF Cc1ccc(S(=O)(=O)Nc2ccc(C)c(CC(=O)NCc3ccc(C(=N)N)cc3)c2O)cc1 28568881 RCHFSSDSXNPWKR-UHFFFAOYSA-N 466.563 2.953 0 1 JFAF CN(C)CCCNC(=O)Nc1cccc(NC(=O)c2ccc(C(=O)NCCCN(C)C)cc2)c1 29241712 MHYFNTWFZUGSBE-UHFFFAOYSA-N 468.602 2.694 0 1 JFAF CCN(c1ccccc1)c1cc(NCc2ccco2)c(S(=O)(=O)O)cc1S(N)(=O)=O 40506297 WONKQTSFVIRZLT-UHFFFAOYSA-N 451.526 2.944 0 1 JFAF CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC3=N[C@@H]4C[C@@H]4N3)[C@H]2SC1 40801423 MXWZXLNBKSKFJZ-ISJRUSPKSA-N 460.559 2.567 0 1 JFAF CC(C)[C@](O)(CO)CC[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 49881731 UIFHHMHOQPQDQO-VOPWKURJSA-N 482.702 2.714 0 1 JFAF CCOc1ccccc1-c1nc(C(=O)N2CCC[C@H](C(=O)NCCCN3CCN(C)CC3)C2)cs1 82075893 QXLVZPWZOWXAAX-FQEVSTJZSA-N 499.681 2.815 0 1 JFAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(Cc1cccnc1)[C@@H](C)CO2 95680422 STPCRNJFRZDVRB-IMWIBFENSA-N 484.597 2.673 0 1 JFAF CO[C@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H](C)N(Cc2nccs2)C[C@@H]1C 95692257 ILRMXYQNFGXKSX-YRNRMSPPSA-N 496.655 2.521 0 1 JFAF C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)Cc1cccnc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O 95735062 JSQMQZOUAVKGAV-LKIAOXKDSA-N 487.622 2.584 0 1 JFAF Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C)O3)cc1 95776268 GJDDCVVUYDCWDJ-IMWIBFENSA-N 489.638 2.506 0 1 JFAF CO[C@H](CN(C)C(=O)c1ccccc1F)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(C)cc1 95899030 NDGBDPWBOPYDPZ-YCRNBWNJSA-N 480.602 2.929 0 1 JFAF Cc1cc2nc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nnc2cc1-c1cn[nH]c1 96167786 SEGUBAOUZUWQIU-UHFFFAOYSA-N 478.582 2.841 0 1 JFAF C[C@H]1CN(CC2CCOCC2)[C@H](C)CN1C(=O)N1Cc2c(NC(=O)c3ccccn3)n[nH]c2C12CC2 114179268 YYAREHYNLCPGFP-MSOLQXFVSA-N 493.612 2.803 0 1 JFAF C[C@@]1(Cc2nnc([C@@H](c3nc4ccc(-c5ccccc5)cc4s3)S(C)(=O)=O)o2)NC(=O)NC1=O 149480266 NENGVIVEEOLDAA-JTSKRJEESA-N 497.558 2.621 0 1 JFAF Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@@H]2NC(=O)O[C@@H]2CC1 169699533 RTVZXJVQIAQFDP-GXTWGEPZSA-N 489.508 2.734 0 1 JFAF CCn1ncc(NC(=O)c2nc(-c3ccccc3F)sc2N)c1N1CC[C@H](N)[C@H](OC)CC1 209925544 RVZWHRUSPNOLKT-DOTOQJQBSA-N 473.578 2.943 0 1 JFAF N[C@](CO)(CCc1ccc(-c2coc(Cc3ccc(F)cc3)n2)cc1)COP(=O)(O)O 299837581 ROWLEXIRBHVEMB-NRFANRHFSA-N 450.403 2.803 0 1 JFAF O=C(O)Cn1cc(I)c(-c2nc3c(Cl)ncc(Br)c3[nH]2)n1 587186241 SPDXFNROBFAQBD-UHFFFAOYSA-N 482.463 2.927 0 1 JFAF C[C@]1(c2ccc(S(=O)(=O)NCC(=O)O)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587610450 XSVGKVBBKSGATK-NFBKMPQASA-N 469.471 2.632 0 1 JFAF CCOC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)CC[C@@]12N[C@H](C(=O)O)Cc1ccc(O)c(C)c12 963528506 SWEUHONWCGGRGX-WOGXIUBCSA-N 462.543 2.705 0 1 JFAF NS(=O)(=O)c1ccc(NC(=O)NCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 1772590787 UMDRKYUTMJTMCI-UHFFFAOYSA-N 493.633 2.863 0 1 JFAF Cc1nc(C)c(S(=O)(=O)Nc2cccc(C(=O)NC3[C@H]4CC5C[C@H]3CC(C(N)=O)(C5)C4)c2)s1 1772603540 UBVKANWHNVXMPC-HPWVRTJHSA-N 488.635 2.971 0 1 JFAF CCOC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC(C4CCC4)C4CCC4)nc(Cl)nc31)[C@H](O)[C@@H]2O 1857612249 DPXIOJTWLPIVJN-TZFRNCDISA-N 475.977 2.706 0 1 JFAF C[C@@H]1[C@H](O)CC[C@@H]2C[C@H](CCCCCCC[C@](O)(CN[C@]3(C)CCN[C@H](N)C3)CC(=O)O)CCN21 2356555000 FPGBUBYLTBVBOM-FJIURWMNSA-N 496.737 2.563 0 1 JFAF CCOc1ccc(CCNC(=O)C2CCN(c3ccc(N4CCOCC4)nn3)CC2)cc1OCC 3957857 GHFPSJBDOMRIEH-UHFFFAOYSA-N 483.613 2.686 0 3 JFAF COc1cc(OC)c2ccc(=O)oc2c1[C@@H](CC(=O)N1CCOCC1)c1ccc2c(c1)OCO2 13661623 QGFNMPMOWDUFNA-KRWDZBQOSA-N 467.474 2.920 0 3 JFAF COc1ccc(NC(=O)[C@H](NS(=O)(=O)c2cccc3nsnc23)C(C)C)cc1OC 8598174 HOBYNLPROZLTPZ-QGZVFWFLSA-N 450.542 2.650 0 1 JFAF CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CC2)cc1 8609679 XSLPADIGZHOJPT-UHFFFAOYSA-N 459.524 2.570 0 1 JFAF Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)NCc4ccc(Cl)cc4)CC3)ccc2s1 22932360 NUOWEXKOBWCGHW-HXUWFJFHSA-N 489.041 2.932 0 1 JFAF COc1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2S(=O)(=O)c2cn(C)cn2)[C@H](CO)N3)c1 95878598 CSGQIFMBSMLAAS-HARLFGEKSA-N 454.552 2.634 0 1 JFAF CNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4ccc(F)c(F)c4)cc3C(=O)N2C)O1 95888900 DLOPSSMXAYDQAW-ZRCAFCQKSA-N 473.476 2.734 0 1 JFAF Cc1nn(C)cc1NC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)C(C)C)cc3C(=O)N2C)O1 95889216 UMUSAGGAUILSMP-WEYGHZABSA-N 483.569 2.732 0 1 JFAF Cc1nn(C)cc1NC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)NC(C)C)cc3C(=O)N2C)O1 95891900 XOJCFKWHPQYSTA-RBDMOPTHSA-N 498.584 2.668 0 1 JFAF COc1c(N2C[C@H]3[C@H](CN)[C@H]3C2)c(F)cc2c1N(c1ccc(F)cc1F)C[C@H](C(=O)O)C2=O 101265195 BOMMVDNHKGTNMI-XQLPTFJDSA-N 461.440 2.789 0 1 JFAF CCOc1ccccc1C1=NO[C@H](c2ccccc2OC)[C@H]1C(=O)NCCCN1CCN(C)CC1 104233756 IHSRVXKQBBQVPM-AZGAKELHSA-N 480.609 2.939 0 1 JFAF O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)Nc1ccccc1 116197245 BMXYSIVVZUXVOT-UHFFFAOYSA-N 464.497 2.934 0 1 JFAF COc1ccc(S(=O)(=O)N2CCO[C@]23CCN(C(=O)Nc2ccccc2)C[C@H]3F)cc1OC 254128360 MITAEJMHOIHGTB-IRLDBZIGSA-N 479.530 2.697 0 1 JFAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c4c(ccc3nc2-1)O[C@@H]1OCCC[C@H]1C4 299821243 BYSHVUCMCHGOHN-VIILJRAESA-N 460.486 2.767 0 1 JFAF CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3ccc([C@H](N)N=O)cc3[nH]2)C(C)C)cc1 586933351 PTSUMBXUQBBMGV-VQTJNVASSA-N 458.544 2.598 0 1 JFAF CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(F)cc(F)c2[nH]1 586934455 BXJHRFLQVUIZJY-CQSZACIVSA-N 463.915 2.949 0 1 JFAF Cc1ccc2c3c(cc(-c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)nc13)-c1ccccc1C2=O 587101178 CTLIXHMXFWGOCB-PWWSGAPCSA-N 499.519 2.600 0 1 JFAF CCN(CC)c1ccc2cc(C(=O)NC[C@](O)(Cn3cncn3)c3ccc(F)cc3F)c(=O)oc2c1 1857539376 QYBYHULZZSKXIJ-VWLOTQADSA-N 497.502 2.827 0 1 JFAF COc1ccc(N(CCN2CCNCC2)C(=O)c2ccc3c(c2OC)C=CC(C)(C)O3)nc1OC 1857603014 RHIDIECISCFRAN-UHFFFAOYSA-N 482.581 2.844 0 1 JFAF COc1cccc(CNC(=O)[C@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)c2cc(F)cc(F)c2)c1 198623494 MLQCAWFCGBFOEZ-FGZHOGPDSA-N 471.504 2.885 0 3 JFAF COc1cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(OC)ccc3OC)C2)cc(OC)c1 201443951 QEHVGWZCRVAELN-OAHLLOKOSA-N 464.540 2.760 0 3 JFAF COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@H](C)CN(C)C)c(OC)c1OC 4038841 JHUOCABBMJBLOZ-HNKPZJSLSA-N 484.597 2.937 0 1 JFAF COc1cc2c(c(OC)c1)[C@H]1[C@@H]3CCC[C@H](C(=O)N1CC2)N3C(=O)C(=O)c1ccc(F)cc1 13681317 ROVSAJCLWMXFHU-NNMXDRDESA-N 452.482 2.915 0 1 JFAF O=C(NC[C@@H](O)c1ccccc1)c1ccc(N2CCC3(CC2)CC(=O)c2ccccc2O3)nn1 45389503 OPPYXCWIDMCXMM-JOCHJYFZSA-N 458.518 2.944 0 1 JFAF CC[C@H](O)C(=O)N[C@H]1CCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O 45495476 HVADKVMBUUALGR-MLCQCVOFSA-N 463.578 2.691 0 1 JFAF COCCNC(=O)c1cnc(N2CCC[C@@H](C(N)=O)C2)nc1-c1ccc(-c2ccccc2)cc1 82154333 SAOOTKBEWPDQHV-OAQYLSRUSA-N 459.550 2.889 0 1 JFAF CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1C 82166054 LIUCTMKLIJOQBM-SIKLNZKXSA-N 458.603 2.565 0 1 JFAF CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(C(C)C)c(CC)c(=O)[nH]1 95573960 BZDRZIQUALKTIL-UHFFFAOYSA-N 462.616 2.848 0 1 JFAF Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(Cc2ccc(C(=O)O)c(O)c2)C3=O)cc1 95601432 WJYFEVLKSXIAPU-UHFFFAOYSA-N 466.471 2.996 0 1 JFAF Cc1cccc(S(=O)(=O)N[C@@H]2CC[C@@H](CCNC(=O)Nc3cc(F)ccc3F)O[C@H]2CO)c1 95675798 GELVUGAWQDMXAC-SCWSEQNSSA-N 483.537 2.672 0 1 JFAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccnc3)cnc2O[C@@H]1CN(C)C(=O)NC1CCCC1 95710572 ITXBCENVGLVAFQ-YZZKKUAISA-N 481.597 2.948 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2C(F)(F)F)OCc2cn(nn2)CCCC1=O 95810224 ZTOSEQHRKGCZOZ-FGSXEWAUSA-N 497.562 2.953 0 1 JFAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2O[C@@H]1CN(C)CC1CC1 95853216 WWPXFQLEPFTEHY-AXHZCLLHSA-N 474.646 2.529 0 1 JFAF COc1cccc(S(=O)(=O)N2CC3(CCN(C)CC3)c3c([nH]c4cc(OC)ccc34)[C@@H]2CO)c1 95867471 YWWSFXVZQIOOMS-QFIPXVFZSA-N 485.606 2.886 0 1 JFAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccc(F)cc2)O1)NCCc1ccccc1 95885749 KJQMSRBGACWBAQ-LIONHTAISA-N 456.558 2.684 0 1 JFAF O=C(Cc1ccccn1)NCC[C@@H]1CC[C@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H](CO)O1 95906963 FLNGFCNGRSDFAH-SLFFLAALSA-N 480.487 2.879 0 1 JFAF O=C(Nc1cc(F)ccc1F)N[C@H]1C=C[C@@H](CC(=O)N2CCc3ccccc3C2)O[C@H]1CO 95907968 VFYUOAWVFXISPO-VCOUNFBDSA-N 457.477 2.746 0 1 JFAF CCOCc1c([C@](O)(CC(=O)OCC)C(=O)OCC)cc2n(c1=O)Cc1cc3ccccc3nc1-2 169340717 PUSQVPPGVFDACK-AREMUKBSSA-N 480.517 2.666 0 1 JFAF CC(C)=C1[C@H]2C=C[C@H]1[C@@H]1C(=O)N(CCCCN3CCN(c4cncc(Cl)n4)CC3)C(=O)[C@@H]21 169367041 NKIPFKDLBWSFQM-YAKVFXAGSA-N 455.990 2.786 0 1 JFAF CC[C@@H](c1ccc(OC)c(OC)c1)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 587927717 SZVQNAWFDNFMPR-IBGZPJMESA-N 452.555 2.872 0 1 JFAF COc1cccc(-n2c(=O)c3cc(OC)c(OC)cc3n(CC(=O)Nc3ccccc3)c2=O)c1 8594048 ZZZKQANZAVBMRR-UHFFFAOYSA-N 461.474 2.817 0 1 JFAF CC(C)CN(CC(C)C)C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)C1 8603656 FGTJDMPOIHCMPY-KRWDZBQOSA-N 451.589 2.673 0 1 JFAF CC(=O)OC1=NC[C@@H](c2cc(Br)c(OC[C@@H]3CNC(=O)O3)c(Br)c2)O1 13450722 ZIGUOLCFXDVQIP-CABZTGNLSA-N 478.093 2.689 0 1 JFAF biogenic CC(C)(N)C(=O)N[C@H](CCCc1ccccc1)C(=O)N1CCC2(CC1)C[C@H](C(N)=O)c1ccccc12 28706030 OBBNUYJPDLWHID-LADGPHEKSA-N 490.648 2.764 0 1 JFAF COc1cccc(CN2C[C@H]3CN(C(=O)C[C@H](N)Cc4cc(F)c(F)cc4F)CCN3C2=O)c1 64447697 UACCNXDNBCAZTN-QZTJIDSGSA-N 476.499 2.521 0 1 JFAF Cc1ccc([C@H](C(=O)N(C)C)N2C(=O)[C@@H](C3Cc4ccccc4C3)NC(=O)[C@H]2CC(C)C)cn1 84670464 BAQGLPQNBUWWSQ-WXFUMESZSA-N 462.594 2.676 0 1 JFAF CCCNC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)CC)C[C@@H](C)[C@@H](OC)CN(C)C2=O 95687802 VIRXVMSKLPOFME-LZJOCLMNSA-N 462.591 2.961 0 1 JFAF COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@H](OC)[C@H](C)CN[C@@H](C)CO3)cc1 95691465 ZTWKONBDQSNZML-DGGJZMOXSA-N 491.610 2.590 0 1 JFAF COc1ccccc1NC(=O)N1C[C@H](O)COC[C@H]2O[C@@H](CC(=O)NCCc3ccccc3)CC[C@@H]21 95885115 HUYMOTNRFOHDSW-PLRSXRBSSA-N 497.592 2.585 0 1 JFAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2cccc(C(F)(F)F)c2)O1)NCc1ccncc1 95885419 BKDRKWVRDLNVBB-GPJHCHHRSA-N 493.526 2.916 0 1 JFAF CC(C)NC(=O)N[C@H]1C=C[C@H](CC(=O)NCc2ccc(Oc3ccccc3)cc2)O[C@H]1CO 95907442 DVYACQHCLSZIOC-VJBWXMMDSA-N 453.539 2.877 0 1 JFAF Cc1nc(NC2=NCC3=C2CN(C(=O)N[C@@H]2C[C@@H]2c2ccccc2)C3(C)C)nc(N2C[C@H]2C)n1 96172437 OHATWXNCPTXOJU-NEWQOQCNSA-N 458.570 2.869 0 1 JFAF C[C@@H]1C=NC(S(=O)(=O)N2CC[C@H]3[C@@H](CO)N(C)c4ccc(-c5ccccc5F)cc4[C@H]32)=N1 100138292 XWWQXQSAOXPZDK-VRDGXABNSA-N 456.543 2.825 0 1 JFAF CCN(CC)CCCn1c(=O)/c(=C/c2ccc(O)cc2)s/c1=C1\C(=O)Nc2ccc(C)cc21 101747643 LMALWFHFYIIKLC-ACSFPLRCSA-N 463.603 2.636 0 1 JFAF O=c1[nH]c(=O)c2cc(-c3[nH]ncc3CN3CCN(c4ccc(C(F)(F)F)cn4)CC3)ccc2o1 143984004 SQEZTSWFAQNQGN-UHFFFAOYSA-N 472.427 2.607 0 1 JFAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(-c4ccc(C(=O)NC5CCCC5)s4)nc23)N1 144850522 CRKQVNNJSLUCHL-SXGWCWSVSA-N 477.550 2.885 0 1 JFAF COC1CN(C(=O)c2cnc(Oc3cc(C(=O)Nc4cnccn4)cc4oc(C)cc34)cn2)C1 169329215 OOLDSMITEANQNI-UHFFFAOYSA-N 460.450 2.837 0 1 JFAF Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@@H](N)[C@@]2(CCO2)CC1 169699539 XSGMTEFIPWCDQC-QRQCRPRQSA-N 489.552 2.743 0 1 JFAF CC1=C(N2CCC3(CCN(C[C@H](NC4CC4)c4ccc5c(c4C)COC5=O)CC3)C2=O)COC1=O 206801428 HEUFTEVVDQPARU-QFIPXVFZSA-N 479.577 2.604 0 1 JFAF C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2ccc(F)c(Cl)c2c(=O)n1-c1cccnc1 220853414 WIZDYWGKBCDXMP-VIFPVBQESA-N 451.853 2.572 0 1 JFAF CN(C)c1ccc(C2=NO[C@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@@H]2C(=O)N[C@@H]2CCCC[C@H]2O)cc1 299882311 PLQVJZJUBMFOHK-PDKZGUECSA-N 496.520 2.901 0 1 JFAF COc1cc2nc([C@H](CNC(=O)OC(C)(C)C)NS(=O)(=O)c3ccc(C)cc3)[nH]c2cn1 586953706 YANAVXMURJODTP-KRWDZBQOSA-N 461.544 2.819 0 1 JFAF NCCOCCOCCc1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 587246814 XEMSNKACXOXDJE-UHFFFAOYSA-N 472.489 2.917 0 1 JFAF COC(=O)C(=O)C[C@@]1(c2c(C)nn(C(C)C)c2C)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962971225 HEKOZCHLDCZXKE-QRQCRPRQSA-N 483.899 2.987 0 1 JFAF Cn1cc([C@]2(CN3CCNCC3)NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)cn1 963817214 LWJZQKVLTUDOER-MHZLTWQESA-N 456.594 2.775 0 1 JFAF COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CNCC5(C)COC5)cc4)C3)o2)cc1 1857578010 TZLYLMJOEKYVKA-UHFFFAOYSA-N 464.522 2.775 0 1 JFAF O=C(CN1C(=O)c2ccccc2C1=O)Nc1cccc([C@H](NC(=O)OCc2ccccc2)C(=O)O)c1 1857767078 MGTJTCHLGBXKKS-QFIPXVFZSA-N 487.468 2.973 0 1 JFAF CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)OCC1CCCCC1)C(C)C)C(C)C 1857772151 XVMFFGXCRBUBDN-RKFFNLMFSA-N 466.619 2.979 0 1 JFAF CN(CCc1ccccn1)C[C@H]1CN2CC[C@H]1C[C@H]2CNS(=O)(=O)c1ccc(Cl)cc1 2356458121 HPCOCPFYCODHPE-IPJJNNNSSA-N 463.047 2.898 0 1 JFAF CC(C)(O)CC[C@H](O)[C@](C)(O)[C@@H]1CC[C@]2(O)C3=CC[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]12C 2356575325 IZIAPLAYLJFUPO-FAAHCUGZSA-N 466.659 2.675 0 1 JFAF CC(=C[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1)[C@H](O)[C@@H](C)[C@H](O)CC=CCCC(=O)O 2356875985 ZUNVWLYYRQLPKF-NUWSOVTMSA-N 451.560 2.530 0 1 JFAF Cc1ccc(C)c(Cn2[nH]nc3c(=O)nc([C@@H]4CCCN(S(=O)(=O)Cc5ccccc5)C4)nc2-3)c1 103984139 AZQHOXHUVUQPCE-HXUWFJFHSA-N 492.605 2.841 0 3 JFAF NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@H]2CC(c3ccc4c(c3)OCCO4)=NO2)cc1 13489915 LRFOZLIBUQSNOB-JOCHJYFZSA-N 479.514 2.904 0 1 JFAF O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)Nc3cccc(Cl)c3)CN21)Nc1ccccc1 15708098 JWKWVVHXVVQVAX-ZCNNSNEGSA-N 455.946 2.822 0 1 JFAF biogenic COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)CN(C)C)CC31CCN(Cc2nccs2)CC1 95868606 HYLVVYWBLLULJS-NRFANRHFSA-N 497.665 2.614 0 1 JFAF CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]1N2CCC(F)(F)F 95869423 GXNCCNIDEIZLPS-LMCOJAPRSA-N 453.505 2.858 0 1 JFAF CCCNC(=O)N1C[C@H](O)COC[C@@H]2O[C@@H](CC(=O)NCc3ccc(Cl)c(Cl)c3)CC[C@H]21 95886947 UXFZTUSXOQXWDV-FIYPYCPBSA-N 488.412 2.729 0 1 JFAF CNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4cc(F)cc(F)c4)cc3C(=O)N2C)O1 95893082 RQAOUBOGQGVTCU-YFVAEKQCSA-N 473.476 2.734 0 1 JFAF Cn1cnc(S(=O)(=O)N2CC([C@@H](NC(=O)c3ccc(Cl)cc3Cl)c3ccccn3)C2)c1 103262873 MJMFVYBPCMTBBD-LJQANCHMSA-N 480.377 2.914 0 1 JFAF COc1ccc2c(c1)CCN1C(=O)[C@H]3CCC[C@H]([C@@H]21)N3S(=O)(=O)Nc1ccc(Cl)nc1 169353184 KSWUGODYBAZZFD-QWFCFKBJSA-N 462.959 2.763 0 1 JFAF CC1(C)OC[C@]2([C@H](O)CC(=O)O)[C@@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321 257548203 SZSLZBYOLTYIOE-XREHJTFFSA-N 488.533 2.658 0 1 JFAF endogenous,in-man C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cn2c(=O)cc(N3CCOCC3)nc12 299827468 JWFASRFEZHUZFO-CQSZACIVSA-N 457.481 2.684 0 1 JFAF Cc1ccc(S(=O)(=O)NCC(=O)N2Cc3ccccc3[C@@H](OCc3ccccc3)[C@@H]2CO)cc1 299863062 KNBCQXKCASERBP-AZGAKELHSA-N 480.586 2.935 0 1 JFAF CCOc1ccccc1C1=NO[C@H](c2ccccc2OC)[C@@H]1C(=O)N[C@H]1CCCCNC1=O 299874026 ATNQKEKCNPTFNB-QTGUNEKASA-N 451.523 2.971 0 1 JFAF O=C(CN1Cc2ccccc2C1=O)N1CCCN(Cc2ccc(I)cc2)CC1 473094847 WNHWAYNOROYFKZ-UHFFFAOYSA-N 489.357 2.982 0 1 JFAF CN(C)C(=O)c1cc(CN2CCOc3c(F)cccc32)c2oc(N3CCOCC3)cc(=O)c2c1 653845494 ZCBWPTBPKMKOLE-UHFFFAOYSA-N 467.497 2.870 0 1 JFAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@H](c2ccccc2OCC(=O)N2CCOCC2)N1 962978537 RPICCKSUTGQFDR-KKSFZXQISA-N 466.868 2.544 0 1 JFAF CN1CCc2c(Br)cccc2[C@]1(C)C1=C2C(=O)N(c3ccccc3)C(=O)[C@@H]2ON1 963290480 WUSSEBOAHJBBRI-XMSQKQJNSA-N 454.324 2.883 0 1 JFAF CC(=O)O[C@H](c1nc2ccccc2c(=O)n1[C@H]1C[C@@]2(OC1=O)C(=O)Nc1ccccc12)C(C)C 1857592394 AZCKWLNGUCCODX-RLSLOFABSA-N 461.474 2.992 0 1 JFAF O=S(=O)(NC[C@@H]1O[C@@H](Cc2cc(COc3ccccc3)on2)CC[C@H]1O)c1ccccc1 2356287509 KWVHVZPPAVPRJY-PTUXOGIPSA-N 458.536 2.683 0 1 JFAF CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2ccccc2N2CCOCC2)c1 2663123 IHXOGSAZIAZIGZ-UHFFFAOYSA-N 458.584 2.626 0 3 JFAF CCc1nc2ccc(C(=O)N3CCC[C@@H](C(N)=O)C3)cn2c1N(CCC(C)C)CCN(C)C 61897591 KBCRJTCGGWWTPN-LJQANCHMSA-N 456.635 2.648 0 3 JFAF O=c1c(-c2cc(F)cc(F)c2)nc2cnc(N3CCNCC3)nc2n1Cc1ccc(F)cc1 4238726 SKEBXRUNLPKYSQ-UHFFFAOYSA-N 452.440 2.729 0 1 JFAF O=C1Nc2ccc(-c3ccco3)cc2C(=O)N2CC[C@H](NS(=O)(=O)c3cccs3)C[C@H]12 25204092 MWJQNOQZNWXKAQ-WMLDXEAASA-N 457.533 2.912 0 1 JFAF biogenic O=C1NC(=O)[C@H](Cc2ccc(N3CCC(NC[C@H](O)COc4ccccc4)CC3)cc2)S1 27861499 PHWRVDBDMGQAGS-UNMCSNQZSA-N 455.580 2.579 0 1 JFAF CN(C)C(=N)c1ccc(C(=O)N[C@H](CC(=O)Nc2ccc(Cl)cn2)C(=O)N2CCCCC2)cc1 28382666 FJDQJAPBVNYPKX-LJQANCHMSA-N 484.988 2.762 0 1 JFAF CC[C@@H]1CCCCN1CCNC(=O)c1ccc2c(=O)n(Cc3ccccc3F)c(=O)[nH]c2c1 28639575 KZJNCFYRNDIXKH-LJQANCHMSA-N 452.530 2.872 0 1 JFAF C[C@@H]1CNC(=O)c2[nH]c3ccc(C(=O)Nc4nc(C(=O)N5CCC(N(C)C)CC5)cs4)cc3c21 28902405 IHMSQEXABKEFCN-CYBMUJFWSA-N 480.594 2.890 0 1 JFAF COc1cc(SC)ccc1C(=O)N[C@@H]1CCN2C(=O)[C@@H](CC3CCCCC3)NC(=O)[C@H]2C1 36355678 WFDUEFBJGKFAKH-NSISKUIASA-N 459.612 2.975 0 1 JFAF biogenic COc1ccccc1N1CCN(CCCN2C(=O)[C@H]3Oc4ccccc4[C@H]3N(C)C2=O)CC1 40424566 UGNZNIIHSFXBJI-PKTZIBPZSA-N 450.539 2.604 0 1 JFAF COc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN3Cc4ccccc4C3)cc2)cc1 66139054 BAETXXNPJDZARW-UHFFFAOYSA-N 465.575 2.919 0 1 JFAF CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN([C@@H]1CCOC1)CC2 82154183 OINCQRGOMJVZHD-LJQANCHMSA-N 459.612 2.858 0 1 JFAF Cc1ccc2c(c1)C(=O)N([C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](C)C(=O)N2 82166109 HSNMWFOQVFRGAL-TYBLODHISA-N 492.620 2.789 0 1 JFAF COc1ccc(C2=NN(CCNC[C@H](O)c3ccc(O)c(CO)c3)C(=O)[C@H]3CCCC[C@H]23)cc1OC 95589755 WEDLHRUWVIHDGQ-FUDKSRODSA-N 497.592 2.578 0 1 JFAF O=C(Cc1ccccn1)N[C@H]1CC[C@H](CCNC(=O)c2cc(Cl)cc(Cl)c2)O[C@H]1CO 95675229 KCRDNBZRFZAOKR-AABGKKOBSA-N 466.365 2.776 0 1 JFAF COc1ccccc1-c1ccc([C@@H]2[C@H]3CN(S(=O)(=O)c4cn(C)cn4)CCCCN3[C@H]2CO)cc1 95875495 XIXVZTFHSGDYSJ-MVERNJQCSA-N 496.633 2.709 0 1 JFAF CCCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]2N1C(=O)c1ccccc1F 95879953 MNCTZLSCUDMWKQ-MHOPESGUSA-N 489.547 2.985 0 1 JFAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)Nc3ccccc3)O[C@@H]1CO2 95888520 PNZDZWMSJCNFKQ-KAGYGMCKSA-N 467.522 2.681 0 1 JFAF COC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NS(=O)(=O)c4ccccc4F)cc3C(=O)N2C)O1 95889486 ZVEHYANGAJNEBI-BPAFIMBUSA-N 492.525 2.570 0 1 JFAF CC1(C)C(=O)N(C2[C@H]3CC4C[C@H]2CC(C(N)=O)(C4)C3)C[C@H]1COc1ccc(-n2cncn2)cc1 101097050 NQCWDFHXAMUWTF-JEHMPWNOSA-N 463.582 2.811 0 1 JFAF NC(=O)C(=O)[C@@H](Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccc(Cl)cc2)n1 114056412 IJUGBTWTSVLPEO-OAQYLSRUSA-N 473.920 2.983 0 1 JFAF COc1cccc(CC(=O)N[C@@H]2CC[C@]3(O)[C@@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@@H]2O6)c1 169692957 NDMFIPAPAHHNRM-MTDORFEISA-N 490.600 2.692 0 1 JFAF CN(C)S(=O)(=O)c1ccc2nc(CCN3C(=O)COc4cc(Br)ccc43)[nH]c2c1 587002238 JATFGKABGPHVHJ-UHFFFAOYSA-N 479.356 2.544 0 1 JFAF CC(C)(C)[C@]1(CCC(=O)O)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21 963699236 BKVDGOWEZUEIAZ-ISJBWFOZSA-N 468.550 2.825 0 1 JFAF CCCn1c(=O)c(C(=O)NC23CC4CC(CC(C4)C2)C3)c(O)c2nn(CCOC(C)=O)cc21 1911573789 LHQLBIIVVJMZCQ-UHFFFAOYSA-N 456.543 2.575 0 1 JFAF COc1ccc(C(=O)N2CC[C@H](CC(=O)O)[C@@H](CCN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C2)cc1 2356428514 OBWQZBHZTXULDO-LGKPFJOYSA-N 493.604 2.919 0 1 JFAF C[C@]1(CO)[C@H](O)CC[C@]2(C)[C@@H](CC(=O)NC3CC3)c3[nH]c(=Nc4cccnc4)sc3C[C@@H]12 2356558274 RTUUCBWLVBBIHW-BMWOYSCSSA-N 456.612 2.788 0 1 JFAF COc1cccc(-c2nnnn2[C@@H]2CO[C@@H]3[C@H](NC(=O)Nc4cccc(C(F)(F)F)c4)CO[C@@H]32)c1 2356868472 XCEXCKHEADBWHM-NCXUSEDFSA-N 490.442 2.897 0 1 JFAF N=c1[nH]c(C=CCNC(=O)c2cc(Br)c(Br)[nH]2)c(N2C=CC=C(O)C2)[nH]1 2356875256 ZNTMCNMPXUNNCH-UHFFFAOYSA-N 484.152 2.894 0 1 JFAF CCN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](Cc3ccccc3)(C1=O)N2C(=O)c1ccc(C(C)(C)C)cc1 61949089 XTOHRVNIYPRIDT-CPVANYHMSA-N 487.600 2.883 0 3 JFAF O=C1NC[C@@H](CCCCN2CCN(CC3CCCCC3)C(=O)C2=O)N(CCC2CCCCC2)C1=O 95569776 AANKUANREDAPFL-HSZRJFAPSA-N 488.673 2.705 0 3 JFAF O=C(NCc1ccc2c(c1)OCO2)C1=CC2=N[C@@H](c3ccc4c(c3)OCO4)C[C@@H](C(F)(F)F)N2N1 100448334 UTKGACPCIQVOIO-VLIAUNLRSA-N 488.422 2.939 0 3 JFAF CN(C)C(=N)c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)cc1 1494736 KTKWJLASMIQMBZ-UHFFFAOYSA-N 473.986 2.855 0 1 JFAF COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N2CCOCC2)c(OC)c1OC 4044917 CVHWNNLVMHVECF-IRLDBZIGSA-N 469.538 2.729 0 1 JFAF O=C(O)Cn1c(=O)c2cc(Br)ccc2n(Cc2ccc(Br)cc2)c1=O 13649900 JRYIBTGXFYGIFP-UHFFFAOYSA-N 468.101 2.821 0 1 JFAF COc1cc(N(C)CCCNC(=O)N[C@H](CCCN)C(=O)O)c2nc(C(C)(C)C)ccc2c1 28640012 ZTPOTBMBGUZNEY-GOSISDBHSA-N 459.591 2.859 0 1 JFAF O=C(O)CCNC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1cccc(Br)c1 33416388 DSPHTCGNIOBVQP-NVNXTCNLSA-N 461.268 2.540 0 1 JFAF CO[C@@H]1COC(=O)C/C=C/[C@H](C)[C@@H](NS(=O)(=O)c2ccc(C)cc2)COC(=O)C/C=C/[C@@H]1C 33943496 PYXLMBZKGJVRMV-RWSYTLQXSA-N 479.595 2.922 0 1 JFAF CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)CN(Cc3ccccc3)C(=O)C(C)(C)C)cc1C2 45299843 CRXOAPVFOGTLOS-AREMUKBSSA-N 462.550 2.719 0 1 JFAF COc1ccc(OC)c([C@H](O)CNc2ccc(CCNC[C@@H](O)c3ccc(O)c(CO)c3)cc2)c1 73240791 QXLWOMTXBUKAES-CLJLJLNGSA-N 482.577 2.913 0 1 JFAF CCCCO[C@@H]1C[C@H](C(=O)NC[C@H](O)c2ccccc2)N(C(=O)CP(=O)(OCC)OCC)C1 82198736 JZHCEAJDLRJCJI-NJYVYQBISA-N 484.530 2.889 0 1 JFAF CCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]2N1Cc1ccc2c(c1)OCO2 95665796 YRVPWXLEVNSCPT-MSNAGZIKSA-N 491.588 2.834 0 1 JFAF O=C(C[C@@H]1C=C[C@@H](NC(=O)Nc2ccc3c(c2)OCO3)[C@@H](CO)O1)NCc1ccc(Cl)cc1 95675577 BPRQWUDNJJKTKY-WAOWUJCRSA-N 473.913 2.581 0 1 JFAF COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@H](OC)[C@@H](C)CN[C@H](C)CO3)cc1 95691979 ZTWKONBDQSNZML-MFEFFIJZSA-N 491.610 2.590 0 1 JFAF CCC(=O)N(C)C[C@@H]1Oc2ncc(-c3cccc(OC)c3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95702753 DYYSHBLUXGZQFY-JLHGSKIFSA-N 455.555 2.846 0 1 JFAF CNC[C@H]1Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95854825 YYANULOBHCTJTG-VTJXTGGHSA-N 482.002 2.580 0 1 JFAF CCCNC(=O)N1CC2(CN(Cc3cccnc3)C2)c2c(n(C)c3cc(OC)ccc23)[C@@H]1CO 95867671 KFUDZWZDFVVFQZ-QFIPXVFZSA-N 463.582 2.804 0 1 JFAF O=C([C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@H]2N1Cc1cocn1)N1CCCCC1 95880589 ZABSAYKNBPKVPJ-YQIMAOPZSA-N 492.551 2.819 0 1 JFAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2cccc(Cl)c2)O1)N1CCCCC1 95886696 QSDAVRVEDJJAQO-XSDIEEQYSA-N 465.978 2.884 0 1 JFAF O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1cccnc1 95899567 QSDRGMJBHYBIPD-YWWGLXIYSA-N 451.523 2.521 0 1 JFAF CC(=O)N1CC(N2CCOc3c([C@@H](C)n4nc(C)c5c(N)ncnc54)cc(Cl)c(C)c3C2)C1 150240586 VTIKAESNFTYPDQ-CQSZACIVSA-N 469.977 2.713 0 1 JFAF C[C@H](C(=O)N[C@H](CO)c1ccccc1)C(=O)N[C@H]1C(=O)N(C)c2ccccc2-c2ccccc21 169355781 MTPJBVCVEZMXMP-CUHUQNRHSA-N 457.530 2.973 0 1 JFAF Cc1nc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)C(C)C)[C@H]3c3ccccc3OCCO)cc2)no1 169695635 UBYAYHAIOGZLSH-LEWJYISDSA-N 463.490 2.914 0 1 JFAF CCO[C@H]1C=C[C@@H](OC(=O)c2ccccc2)[C@H](OC(C)=O)[C@@]1(O)COC(=O)c1ccccc1 238753065 HSNLHHFYRZYQMK-HXKBJWFLSA-N 454.475 2.707 0 1 JFAF COc1cc(Br)cc(C=O)c1OCc1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1 586980364 QHUDUWPEFVTWJH-UHFFFAOYSA-N 468.329 2.976 0 1 JFAF O=S(=O)(c1cc(Br)cc(-c2nc3cc(F)cnc3[nH]2)c1F)N1CCOCC1 587138877 ACJCMEKIFHKFGX-UHFFFAOYSA-N 459.272 2.687 0 1 JFAF COc1cc2c3c(c1)O[C@@]1(C(=O)[C@@H](c4ccc(O)cc4O)Oc4cc(O)cc(O)c41)[C@@H](C2)C3=O 587455746 QBMZYJMNDJJBBC-ZFNHMYRTSA-N 462.410 2.863 0 1 JFAF C[C@H]1N(c2nc(-c3cnc(N)c(OC(F)F)c3)cc(N3C[C@@H]4C[C@H]3CO4)n2)CCC1(F)F 653667580 XEQYNKWKQKATTA-WXHSDQCUSA-N 454.428 2.934 0 1 JFAF COc1ccc2c(c1OC)[C@]1(C3=C[C@@](C)(CO)[C@H](O)C3=C(C)C3(CC3)[C@@]1(C)O)N(C)[C@@H](C)C2 962642572 ZBZYMULWSUUCKB-SRWIDUMYSA-N 455.595 2.936 0 1 JFAF CCOC(=O)[C@H](C(=O)c1ccc(OC)cc1)[C@H](NC(C)=O)c1cc(OC)c(OC)c(OC)c1 1857557062 SGGAPIOZTFVTHM-LEWJYISDSA-N 459.495 2.960 0 1 JFAF Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CC[C@]5(CNCCO5)C4)cc3)sc2n1 1857591180 YFNCJZDINCZFFH-DEOSSOPVSA-N 451.596 2.728 0 1 JFAF O=C(CCN[C@H]1C[C@@H]2CNC[C@@H]2C1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2 1857593384 INQAXTCCLRTIIU-FICVDOATSA-N 468.652 2.982 0 1 JFAF S=C(NC[C@H]1C[C@H]2CCN1C[C@H]2CN1CCN(c2ccccn2)CC1)Nc1ccccc1 2356298258 GBHALPHPQYOENW-MQSCRBSSSA-N 450.656 2.901 0 1 JFAF O=C(NC[C@@H]1C[C@H]2CCN1C[C@@H]2CN1CCN(c2ccccn2)CC1)Nc1cccc(F)c1 2356301520 KTYZSAFUPWLASV-QTEQDKRBSA-N 452.578 2.875 0 1 JFAF Cc1c(Cl)c(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@@H]3CC(C)(C)C[C@@H]3[C@H](O)[C@@H](CO)[C@]12O 2356597352 DEMXZQWBLZZLIK-OCONJNNJSA-N 454.947 2.762 0 1 JFAF CC=C(C)C(=O)OC[C@]1(O)CCC[C@@H]2[C@](C)(CCC3=CC(=O)OC3)[C@H](C)C[C@@H](O)[C@]21CO 2356690830 MKJOVGRMTQOYAQ-MVYIAZTLSA-N 450.572 2.676 0 1 JFAF Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCC3)c3cnc4ccccc4c3)n2)o1 4093049 YVTUSNXYDZMGGT-UHFFFAOYSA-N 459.510 2.882 0 3 JFAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CCCCC2)Oc2c(NS(C)(=O)=O)cccc2C1=O 61947728 IMAPSPJJRPXTJM-FGSXEWAUSA-N 481.659 2.790 0 3 JFAF CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)C(=O)c3cccc(C(F)(F)F)c3)CC2)cc1 199718234 OXYPALDXVCWVPV-UHFFFAOYSA-N 468.453 2.624 0 3 JFAF CSc1ncccc1C(=O)N[C@H]1CCN2C(=O)c3cc(Br)ccc3NC(=O)[C@@H]2C1 4222190 NCLNQQMFDHMVEL-LRDDRELGSA-N 475.368 2.921 0 1 JFAF biogenic CSc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@H](NC(=O)N4CCOCC4)[C@H]2C(=O)N3)cc1 8297404 OOYKJQOSNOLVDZ-SFTDATJTSA-N 466.563 2.653 0 1 JFAF biogenic Cc1sc2ncn(CC(=O)N3CCC[C@H](C)C3)c(=O)c2c1S(=O)(=O)N1C[C@@H](C)C[C@@H](C)C1 9935609 XCVKAAGQEBJIRA-HRCADAONSA-N 480.656 2.692 0 1 JFAF O=C1CN(S(=O)(=O)c2cc3ncc(Cl)cc3s2)CCN1Cc1cc2cnccc2[nH]1 13493290 WKCHKYQELWEEMV-UHFFFAOYSA-N 461.956 2.859 0 1 JFAF Cc1nc2ccc(CSc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1 13822837 MKCRSFFMTBCMRN-SFHVURJKSA-N 455.492 2.572 0 1 JFAF NS(=O)(=O)c1cc(N2CCN(C[C@@H](O)COc3cccc4ccccc34)CC2)ccc1Cl 13861223 PBRPCPBSGPKTME-LJQANCHMSA-N 475.998 2.703 0 1 JFAF CCOC(=O)[C@H](CCc1ccccc1)N(C)[C@@H](C)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)O 29566097 IPBPBZKYCUFDQW-OFAXGOBFSA-N 452.551 2.909 0 1 JFAF COc1cc(CNC(=O)C[C@H]2CCCCN2c2ccnc(-n3ccnc3)n2)cc(OC)c1OC 35274923 YTLXJPCJBOJBRP-GOSISDBHSA-N 466.542 2.754 0 1 JFAF CC(C)CNC(=O)CC[C@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)NCC(C)C 40913807 SAWRQLQIDSYVIJ-INIZCTEOSA-N 466.431 2.965 0 1 JFAF c1ccc(Nc2nc(NCCc3ccncc3)ncc2-c2nnc(CN3CCNCC3)o2)cc1 45496593 IEHQHTOQYXIGFH-UHFFFAOYSA-N 457.542 2.725 0 1 JFAF O=C(NC1CCCCC1)[C@H](Cc1ccccc1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12 58583646 SUXKIELLNMHZFG-ICSRJNTNSA-N 455.580 2.978 0 1 JFAF CCCCO[C@@H]1C[C@@H](C(=O)NCc2ccccc2Br)N(C(=O)c2cnccn2)C1 82198910 BVDSLTVJWRPPQL-APWZRJJASA-N 461.360 2.955 0 1 JFAF COc1ccc(CC(=O)N[C@H]2CC[C@@]3(O)[C@@H]4Cc5ccc(O)c6c5[C@]3(CCN4CC3CC3)[C@@H]2O6)cc1 89465080 XGQDPCKDESSOSN-RWRBCRFISA-N 490.600 2.692 0 1 JFAF C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)Cc1ccncc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O 95709316 KSNLOAXLEIAZEW-WEDFSILCSA-N 487.622 2.584 0 1 JFAF CCC(=O)N(C)C[C@@H]1Oc2cc(C3=CCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C 95710033 NEJRRDNCCIILSE-FVJLSDCUSA-N 450.601 2.891 0 1 JFAF CN(C)C(=O)c1cccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)Cc5ccccc5)CC(=O)N4[C@H]3CO)cc2)c1 95871435 FMTIHTNCBVCFBC-UWPQIUOOSA-N 497.595 2.796 0 1 JFAF COc1ccccc1NC(=O)N1C[C@@H](O)COC[C@@H]2O[C@H](CC(=O)NCc3ccccc3)CC[C@H]21 95886545 VQDYSPCCKSHPFE-ADGBJGEGSA-N 483.565 2.543 0 1 JFAF CCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Cc4cccs4)cc3C(=O)N2C)O1 95888302 KLQPYBDIZGKGTI-BSIFCXSSSA-N 471.579 2.836 0 1 JFAF COc1ccc(NC(=S)NC[C@H]2CN(c3ccc(N4CCOCC4)c(F)c3)C(=O)O2)cc1 96937680 QBHHANDPVYKYIQ-SFHVURJKSA-N 460.531 2.983 0 1 JFAF C[C@H]1C=NC(S(=O)(=O)N2CC[C@@H]3[C@H](CO)N(C)c4ccc(-c5cccc(F)c5)cc4[C@@H]32)=N1 100135040 CFWOGHDNLYKEBY-UPOGBMBOSA-N 456.543 2.825 0 1 JFAF O=C(C1=C(n2c(=O)c(=O)[nH]c3ccccc32)CCN(C2CCCCCCC2)C1)N1CCOCC1 115713813 UEHDORLSFLXNMT-UHFFFAOYSA-N 466.582 2.578 0 1 JFAF CCC(=O)Nc1cc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cn(C)c1=O 221116177 XFZJPLQWNGZJLB-UHFFFAOYSA-N 489.576 2.875 0 1 JFAF O=S(=O)(NC1CC1)c1ccc(Br)c(-c2nc3nc(Br)c[nH]c-3n2)c1 586950795 CWTAHDQUIRBSFP-UHFFFAOYSA-N 473.150 2.937 0 1 JFAF CCN(CC)c1ccc(-c2nn(C(=O)CCN3CCN(C)CC3)c(=O)c3ccccc23)c(O)c1 587666546 CZKWNHBISBGBNR-UHFFFAOYSA-N 463.582 2.893 0 1 JFAF CCOC(=O)C1=C2C[C@H](NS(C)(=O)=O)CN2C(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl 1857744942 VSBFJJSOXDSKCI-SJCJKPOMSA-N 498.989 2.878 0 1 JFAF C[C@H](C(=O)N1CCOCC1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)COc3ccccc3)[C@H](C)[C@H]2[C@@H]1O 2356409699 QADCHQVAOIJEPH-SRKMUINOSA-N 472.626 2.868 0 1 JFAF C=CC(C)=CC[C@H]1[C@](O)(CSC[C@H](NC(C)=O)C(=O)O)[C@@H](O)C[C@H]2[C@@](C)(CO)CCC[C@]21C 2356805448 ZTDOCJYRRFHVBK-MCDZFUBGSA-N 483.671 2.748 0 1 JFAF Cc1ccc(F)c(S(=O)(=O)NC(=O)[C@@]2(C)CCN2C(=O)c2ccc(C(F)(F)F)nc2C)c1 61902781 QGKYPKLZBYLVFG-LJQANCHMSA-N 473.448 2.966 0 3 JFAF CN(C)CCc1c(C(=O)NCc2ccc(Cl)cc2)[nH]c2ccc(CCN3C(=O)CNC3=O)cc12 13557179 DBIADXZRQPHZHL-UHFFFAOYSA-N 481.984 2.950 0 1 JFAF COc1cccc(CNc2ncnc3sc(C(=O)NC[C@@H]4COCCO4)c(C)c23)c1OC 14889230 ZQWWROCBDKXGQL-OAHLLOKOSA-N 458.540 2.774 0 1 JFAF CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)CN(Cc3cccc(F)c3)C(=O)C(C)(C)C)cc1C2 45287627 APDYHSALSWFQFE-AREMUKBSSA-N 480.540 2.858 0 1 JFAF CN1CCOc2cc(S(=O)(=O)Nc3ccc4c(c3)CCN(Cc3cc[nH]n3)CC4)ccc21 49089334 ZYVXMBZAPDQCJH-UHFFFAOYSA-N 453.568 2.640 0 1 JFAF NC(=O)Nc1sc2c(c1C(N)=O)CCc1nn([C@H]3CCCN(Cc4ccc(O)cc4F)C3)cc1-2 66098778 ZBRPPZJCJXWUOZ-ZDUSSCGKSA-N 484.557 2.982 0 1 JFAF COCCCN(C(C)=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 82172374 HYJIADHRXJKNMY-QFIPXVFZSA-N 481.597 2.926 0 1 JFAF Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCCO 82197207 PNJVZVHGZSAUIZ-DHIUTWEWSA-N 477.561 2.991 0 1 JFAF O=S(=O)(C1CCNCC1)C1(c2cc(N3CCOCC3)nc(-c3cccc4[nH]ccc34)n2)CC1 95582165 IAWCCBHFNQNWSY-UHFFFAOYSA-N 467.595 2.617 0 1 JFAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccncc3)cnc2O[C@H]1CN(C)C(=O)C1CCC1 95701373 OGTSJSSKCCFVDH-HOIFWPIMSA-N 452.555 2.622 0 1 JFAF CCC(=O)N(C)C[C@H]1Oc2ncc(-c3ccccc3OC)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95702924 JNOJTRZPKIPNBL-HYFFOGBASA-N 455.555 2.846 0 1 JFAF CCCNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4cc(C)on4)cc3C(=O)N2C)O1 95888263 ULPXGSJQSXNHSY-PBEJRMEISA-N 470.526 2.532 0 1 JFAF CCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Cc4cccs4)cc3C(=O)N2C)O1 95888306 KLQPYBDIZGKGTI-OZOXKJRCSA-N 471.579 2.836 0 1 JFAF O=C(Cc1ccncc1)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NC3CCCC3)O[C@@H](CO)[C@@H]1O2 95899266 KHDYWIHELFVNIY-HMMJVGNDSA-N 465.550 2.706 0 1 JFAF CC[C@H](C)COc1cccc([C@@H](C)CS(=O)(=O)CCCOCn2ccc(=O)[nH]c2=O)c1 96172700 LFGGKWOAWGOSNO-ROUUACIJSA-N 452.573 2.544 0 1 JFAF COc1cc(-n2cnn3cc(-c4ncc(Cl)cn4)cc3c2=O)ccc1OC[C@H](O)C1CC1 118796028 YJRQMEMJIWBDAJ-SFHVURJKSA-N 453.886 2.754 0 1 JFAF CC1(C)OC[C@@H](COc2ccc(F)cc2[C@H]2CCCN2c2ccn3ncc(C(N)=O)c3n2)O1 169704271 JDIGZDKHSLPKGP-CRAIPNDOSA-N 455.490 2.839 0 1 JFAF CC(=O)O[C@H]1CC=C(C)[C@@H]2[C@@H](OC(C)=O)[C@]34O[C@]3(C)C(=O)O[C@H]4C=C(C)CC[C@@H](OC(C)=O)[C@@]12C 299812865 GBZASDFVUGDNRC-BZGCDIAESA-N 490.549 2.947 0 1 JFAF CC(C)(C)c1[nH]cnc1/C=c1\nc(O)/c(=C/c2cccc(S(=O)(=O)c3ccc(F)cc3)c2)nc1O 1911583305 YPJFOKVKQNGHDY-FDYZEBBJSA-N 494.548 2.538 0 1 JFAF O=S(=O)(NC[C@@H]1O[C@H](Cc2cc(COc3ccccc3)on2)CC[C@H]1O)c1ccccc1 2356287508 KWVHVZPPAVPRJY-PMOQBDJRSA-N 458.536 2.683 0 1 JFAF COC(=O)C(=Cc1cc(OC)c(O)c(OC)c1)C(=Cc1cc(OC)c(O)c(OC)c1)C(=O)OC 2356610502 NFMILCHIRSUBCG-UHFFFAOYSA-N 474.462 2.945 0 1 JFAF O=C(Nc1cccc(C(F)(F)F)c1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2NC(=O)c1ccc2c(c1)OCO2 2356815037 CNXCQUWHDVQKEQ-UTRMSSBJSA-N 480.395 2.947 0 1 JFAF CCC(=O)N1c2ccc(S(=O)(=O)CCC(=O)N3CCN(c4ccccc4)CC3)cc2C[C@@H]1C 4056656 ZPJUUUOVUBACOZ-IBGZPJMESA-N 469.607 2.887 0 3 JFAF O=C(Nc1ccccc1C(=O)NCCCO)/C(=C/c1ccccc1O)NC(=O)c1ccccc1 5835279 ZHVYQWWWBZLRIW-XLNRJJMWSA-N 459.502 2.914 0 1 JFAF CC(=O)O[C@H]1C[C@]2(O)[C@@H]3CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1c1ccc(=O)oc1 13475046 XXFFZCKSFHQEMN-JPDWBOAPSA-N 460.567 2.898 0 1 JFAF O=C1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1Cc1cc2c[n+]([O-])ccc2[nH]1 13493282 LATAMKXJDNPECS-UHFFFAOYSA-N 476.967 2.703 0 1 JFAF NCc1cccc(NC(=O)CN2CCCC[C@@H](NC(=O)CCCCc3ccccc3)C2=O)c1 13588683 ZJLZERATCUXGCB-HSZRJFAPSA-N 450.583 2.994 0 1 JFAF Nc1c(F)c(N2C[C@@H](N)[C@H](c3ccc(F)cc3)C2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1 38909460 WBRARCABEDZXHP-DZGCQCFKSA-N 458.440 2.965 0 1 JFAF S=C(NC[C@H]1C[C@H]2CCN1C[C@@H]2CN1CCSCC1)Nc1ccc(-n2cccn2)cc1 43527286 RQMMLYCEWHZUAD-XQBPLPMBSA-N 456.685 2.918 0 1 JFAF biogenic CC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cccc(-c3ccccc3)n2)CC1 45357901 MJQPMGGQARDTJX-QHCPKHFHSA-N 494.592 2.660 0 1 JFAF N=C(N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3ccc(C4CCCCC4)cc3)C2=O)cc1 68208981 YCECMTRGWOKLMF-FGZHOGPDSA-N 450.539 2.750 0 1 JFAF COc1ccc(CCCC(=O)N2C[C@@H](OCc3ccccc3)C[C@H]2C(=O)NC[C@@H](C)O)cc1OC 82218519 VFFYHYPTJZRDMI-OIBXWCBGSA-N 484.593 2.710 0 1 JFAF CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1[C@@H](C)CC 82237037 HCDPKBMYSZZKTA-ORYQWCPZSA-N 479.021 2.766 0 1 JFAF CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1C 82237169 DTDVCGWZGXCEFI-HOYKHHGWSA-N 480.609 2.876 0 1 JFAF CC(C)OC(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2)CC1 95578180 MWNOKVHJCIHTIX-UHFFFAOYSA-N 460.556 2.963 0 1 JFAF C[C@@H](O)[C@H](O)C(=O)N(CCCN1[C@H]2CC[C@@H]1C[C@H](c1cccc(C(N)=O)c1)C2)Cc1ccccc1 117298276 ZZORGOGCPJYOJG-FRTMRTDSSA-N 479.621 2.657 0 1 JFAF COc1cc(CNC(=O)[C@@H](CC(C)C)NC(=N)NC(=O)Cc2ccc(OC)c(OC)c2)ccc1F 148674032 DMSOTNGMODOHJR-LJQANCHMSA-N 488.560 2.766 0 1 JFAF CO[C@@H]1COCC[C@@H]1N(C)[C@@H]1C[C@H]2OCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1 205371434 RNJUEBJYAQKYPA-HRPWZWGESA-N 483.531 2.659 0 1 JFAF CC(=O)N1CCN(CC(=O)NCCc2nc3ccccc3[nH]2)C[C@H](Cc2cncc3ccccc23)C1 257251909 JSUWINKPCKKEAL-NRFANRHFSA-N 484.604 2.793 0 1 JFAF OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccccc2)c(C(F)(F)F)c1 299821049 JORKMVPNKKKNIS-UEQSERJNSA-N 483.527 2.819 0 1 JFAF CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(Cl)cnc2[nH]1 586938673 XNGCAOYWKODXBK-ZDUSSCGKSA-N 463.368 2.719 0 1 JFAF O=C(O)c1nn(Cc2nc3c(Br)cnc(Cl)c3[nH]2)cc1I 587186195 QOJNINXTXSOGAL-UHFFFAOYSA-N 482.463 2.921 0 1 JFAF CCc1ccc(OCCN[C@H](C)Cc2cc3c(c(C(N)=O)c2)N(CCCO)CC3)c(OC)c1 653831324 PFIXDWMGJBBKLT-GOSISDBHSA-N 455.599 2.701 0 1 JFAF COC(=O)[C@@H]1C[C@]2(CCN1C(=O)OC(C)(C)C)N[C@@H](C(=O)O)Cc1c2cnc2ccccc12 963227156 MQMGZLBGKCSEOX-IMWIBFENSA-N 455.511 2.602 0 1 JFAF CCN1CC(C)(C)Oc2nc(N3C[C@@H]4C[C@H]3CO4)nc(-c3ccc(NC(=O)NC)c(F)c3)c2C1=O 1772652862 XXTUPRBURGTSLH-GJZGRUSLSA-N 484.532 2.645 0 1 JFAF C=CC(=O)N[C@@H]1CCN(c2nc(Nc3ccc(N4CCN(C)CC4)cc3)c3ncn(C(C)C)c3n2)C1 1857647760 YANMAYXRYFBUGD-HXUWFJFHSA-N 489.628 2.784 0 1 JFAF C[C@@H]1[C@@H]2C(=O)O[C@]3(C)O[C@@]4(O[C@@H]23)O[C@]2(C[C@]14C)[C@H](C)CC[C@@H]1C(C)(C)O[C@H]3CC(=O)OC[C@@]312 2356335044 SBDBDIVUYPMQGN-FDYJXPQDSA-N 462.539 2.917 0 1 JFAF O=C(O)CN1C(=O)[C@H]2[C@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5ccc(Cl)cc5)[C@H]34)[C@@H]2C1=O 12080405 FXXPMNMDMFDBKP-MRDWHGPFSA-N 476.963 2.648 0 1 JFAF COc1cc(O)c2c(c1C)C(=O)OCCCCC(=S)N[C@H](c1nc(CO)no1)CSC2 13559816 MAFLJNTVNQLEPD-ZDUSSCGKSA-N 467.569 2.817 0 1 JFAF O=C(O)CN1C(=O)[C@@]2(CC(=O)N(Cc3cc(F)ccc3Cl)C2=O)c2cc(Cl)ccc21 14976691 WNEFBNBADIHNTR-HXUWFJFHSA-N 451.237 2.761 0 1 JFAF Cc1nn([C@@H](C)C(=O)N2CCN(c3ccccn3)CC2)c(=O)c2nn(-c3ccccc3)c(C)c12 20563343 BFFAZTIMXJRCEO-IBGZPJMESA-N 457.538 2.504 0 1 JFAF COC(=O)c1ccccc1NC(=O)O[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccco4)n3)CO[C@@H]12 25433667 MXTBZWXHGGKURW-NBYUQASBSA-N 466.450 2.719 0 1 JFAF biogenic N=C(N)c1cccc(N2CCCCN(C3CCN(S(=O)(=O)Cc4ccccc4)CC3)C2=O)c1 26819716 IGDKWFWIZQTKST-UHFFFAOYSA-N 469.611 2.987 0 1 JFAF O=C(Cn1c(=O)n([C@H]2CCOC2)c2ccccc21)Nc1ccc2c(c1)C[C@]1(C2)C(=O)Nc2ncccc21 38217953 ZBZITUCFAIMGPC-MMTVBGGISA-N 495.539 2.787 0 1 JFAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cccc3nc(CO)n(CCC(C)C)c2c13 38481456 SMHJKAVEBQOXSS-MHZLTWQESA-N 488.544 2.968 0 1 JFAF COc1ccccc1N1CCN([C@@H](C)CN2C(=O)N[C@@H]3c4ccccc4S[C@H]3C2=O)CC1 40420915 ZSFSLJPKAANIKP-KNXBSLHKSA-N 452.580 2.973 0 1 JFAF C[C@@H]1C[C@@H]2[C@@H]3CCC4=Cc5c(cnn5-c5ccncc5)C[C@]4(C)[C@@H]3[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO 40810564 QLVFVCHGFSLOFQ-VFZWQECSSA-N 477.605 2.959 0 1 JFAF CCOc1ccccc1-c1nc(C(=O)N2CCC[C@H](C(=O)N[C@H]3CCCCNC3=O)C2)cs1 82069422 JOUUVWWWFOTKEN-WMZOPIPTSA-N 470.595 2.846 0 1 JFAF COc1cc2nc(NCCc3ccc(S(N)(=O)=O)cc3)nc(NC[C@H]3CCCO3)c2cc1OC 82119793 CYEGLJPEHANQME-MRXNPFEDSA-N 487.582 2.540 0 1 JFAF CCCCO[C@H]1C[C@H](C(=O)N[C@H](CO)Cc2ccccc2)N(C(=O)c2cc(OC)ccc2OC)C1 82197991 FRHRWQMHSOQGHW-ODGPQVTHSA-N 484.593 2.823 0 1 JFAF CCc1cnc(N2CCC([C@@H]3Cc4cc(C5CCN(S(C)(=O)=O)CC5)ncc4O3)CC2)nc1 95559384 ACOOCLBBJBYZLG-QFIPXVFZSA-N 471.627 2.793 0 1 JFAF C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)Cc1cccc(C(F)(F)F)c1 95818636 KWAFQNIHTBJTFB-NPPFBWRTSA-N 497.562 2.953 0 1 JFAF C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)Cc1ccc(C(F)(F)F)cc1 95838286 QAXWADXATYBNKX-SPEDKVCISA-N 497.562 2.953 0 1 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(N(C)C)c2O[C@H]1CN(C)Cc1ccc(C(=O)O)cc1 95862256 UVOFBRDPHAWRDI-PNCHPQGNSA-N 469.582 2.803 0 1 JFAF CN(C)C(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@@H]1N2Cc1ccccc1 95881696 DPECORRGLVHITO-VGCGRUFVSA-N 461.537 2.906 0 1 JFAF CCNC(=O)CN1CCC[C@@H](NC(=O)c2ccc(OCc3c(-c4ccccc4)noc3C)nc2)C1 143902416 KTTNXBKPKAQVJX-OAQYLSRUSA-N 477.565 2.954 0 1 JFAF Nc1ncnc(N2CCC(N)(CNC(=O)c3ccc(F)cc3F)CC2)c1-c1ccc(F)cc1 219319522 JRQNSFIXZSSNOW-UHFFFAOYSA-N 456.472 2.871 0 1 JFAF Cc1ccncc1-n1c([C@H](C)Nc2nc(N)nc(N)c2C#N)nc2ccc(F)c(Cl)c2c1=O 220855708 LODQNVUWLNLHDB-JTQLQIEISA-N 465.880 2.881 0 1 JFAF C[C@H](C(=O)NC1[C@H]2CC3(O)C[C@H]1CC(F)(C2)C3)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 253686367 UNJXSHLBIKAOCS-YLFJQTMOSA-N 470.511 2.759 0 1 JFAF COc1cncc2nc([C@H](CNC(=O)OC(C)(C)C)NS(=O)(=O)c3ccc(C)cc3)[nH]c12 586952490 GVJMXFAZRZXMKK-INIZCTEOSA-N 461.544 2.819 0 1 JFAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5cc(C(=O)OC)ncc5[nH]4)nc3n2)cn1 587129534 DOCLYYRDPOWDMK-UHFFFAOYSA-N 467.440 2.788 0 1 JFAF Cc1ncsc1C(=O)N1CCC2(C/C=C/COc3ccccc3C(=O)NCCNC2=O)CC1 618016958 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CCOc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(CC(OC)OC)CC(=O)N12 15954840 UBLUTAJDFBCDIL-NLFFAJNJSA-N 463.534 2.870 0 1 JFAF biogenic CCO/C(O)=C1\C(COCCN[C@@H](C)C(N)=O)=NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl 27656901 XUOMKISHGBYLJC-FPPQYSIBSA-N 479.961 2.611 0 1 JFAF C[C@H]1CCCCN1CCCNC(=O)c1ccc2c(=O)n(Cc3ccc(F)cc3)c(=O)[nH]c2c1 28641155 PZWCCKJQEJQZAW-KRWDZBQOSA-N 452.530 2.872 0 1 JFAF Cc1ccc2c(c1)C(=O)N([C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](C)C(=O)N2 82166105 HSNMWFOQVFRGAL-CZSZKKDXSA-N 492.620 2.789 0 1 JFAF CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1C 82236909 MMSPFOLGZLIWBP-UTKZUKDTSA-N 479.021 2.910 0 1 JFAF Cc1nc([C@H](NC(=O)C(=O)Nc2ccc(F)c(Cl)c2)[C@H]2CCCCN2)sc1CCO 84758287 GSKCHFXMXSYFCC-NVXWUHKLSA-N 454.955 2.717 0 1 JFAF Cc1c(-c2ccc(=O)n(Cc3ccccc3)n2)c2cc(F)cc(S(C)(=O)=O)c2n1CC(=O)O 95560319 LWBBPOHNDMJTFX-UHFFFAOYSA-N 469.494 2.849 0 1 JFAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)NCC31CCN(S(=O)(=O)c2ccccc2)CC1 95664741 NHMASEOOQBTKMW-HXUWFJFHSA-N 455.580 2.546 0 1 JFAF CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(C(=O)c2ccccn2)C[C@H]1C 95689556 AMWULHWHNZGRQW-QZMQVMSPSA-N 468.554 2.686 0 1 JFAF C[C@H]1CN([C@@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@H]1CN(C)S(C)(=O)=O 95872613 UZINPKAPIFGTKL-BSRJHKFKSA-N 460.596 2.603 0 1 JFAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccc(F)cc2)O1)NC1Cc2ccccc2C1 95885664 GYEWYSJKVPWBAD-ZKGSSEMHSA-N 497.567 2.641 0 1 JFAF Cc1nn(C)cc1NC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)C(C)C)cc3C(=O)N2C)O1 95889210 UMUSAGGAUILSMP-PIPMEXSNSA-N 483.569 2.732 0 1 JFAF COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N[C@@H](C)c3ccccc3)O[C@@H](CO)[C@H]1O2 95902069 ALLGXHRZPBERLG-OOKMIWCSSA-N 454.523 2.533 0 1 JFAF COc1ccccc1-c1cn(CC[C@@H]2CC[C@H](NC(=O)c3ccccc3F)[C@H](CO)O2)nn1 95907625 ZFCRAKMHSLFHGS-GRWTVWFQSA-N 454.502 2.821 0 1 JFAF O=C(NCCc1ccncc1)C1CCN(C(=O)[C@@H]2CCCN2C(=O)c2ccc(Cl)cc2)CC1 299858006 PMEMMCYWKIFELH-QFIPXVFZSA-N 468.985 2.937 0 1 JFAF NC(=O)CNS(=O)(=O)c1cccc(-c2nc3cc(Br)c(Br)cc3[nH]2)c1 586937355 YZVRHVPFWPWFLM-UHFFFAOYSA-N 488.161 2.519 0 1 JFAF NS(=O)(=O)c1ccc(F)c(-c2nc3c(I)cnc(Cl)c3[nH]2)c1 587142032 JVQHDADESWFSCB-UHFFFAOYSA-N 452.636 2.669 0 1 JFAF N[C@H](Cc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)c1ccc(Br)cc1F 587144869 QFSHHBWWTFCLEX-MRXNPFEDSA-N 483.363 2.728 0 1 JFAF CC[C@@H](C)[C@@H](NC1CCCCC1)C(=O)N1C[C@@H](O)C[C@H]1C(=O)NCc1ccc2c(=N)[nH]ccc2c1 1911577552 UHZMCBKFZIOFLI-DVNJHFJZSA-N 481.641 2.562 0 1 JFAF CCCC(=O)O[C@H]1[C@@H](O)[C@]23[C@@H](O)OC(=O)[C@H]2[C@@H](C(=O)OC)CC[C@H]3[C@@]2(C)CCCC(C)(C)[C@@H]12 2356789540 DKGWQBCPXVGSNT-VSLXRGKHSA-N 466.571 2.582 0 1 JFAF CN1[C@H](CCC(=O)NCc2ccc(F)cc2)CNC(=O)[C@H]2[C@H]1CCN2Cc1cn(C)c2ccccc12 2356808823 AKLMNQGTPUGQIM-AVPJRLCVSA-N 491.611 2.787 0 1 JFAF CCOC(=O)c1c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ncccc3C)C2)c(C)n(C)c1C 8608062 HQCFXBYTIUYZNX-QGZVFWFLSA-N 462.572 2.561 0 3 JFAF CCCCn1c(=O)c2cn(S(=O)(=O)c3cccc4cccnc34)nc2n(CCCC)c1=O 13473888 HVWOJPJZLWNSJL-UHFFFAOYSA-N 455.540 2.745 0 1 JFAF CC[C@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)ccc1c2C[n+]1ccccc1 29127153 LDWQPNPNQKJQCW-MHZLTWQESA-N 472.496 2.945 0 1 JFAF CC1=C(C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)O/C=C/[C@@](C)(O)C(=O)[C@@H](C)C/C=C/[C@H]3[C@@H]1O 38944584 WDDZJZXADGVZLS-LDTGXJKGSA-N 495.572 2.993 0 1 JFAF O=C(/C=C/c1cn(CCC(CO)CO)cn1)NCCCCC1CCN(C(=O)c2ccccc2)CC1 71318976 FQCJKRHDKVCDKH-MDZDMXLPSA-N 482.625 2.726 0 1 JFAF CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1C 82235953 ODPVXEHSRIGENP-PZJWPPBQSA-N 458.603 2.565 0 1 JFAF COc1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2S(=O)(=O)c2cn(C)cn2)[C@H](CO)N3)c1 95878601 CSGQIFMBSMLAAS-RZFNWQHOSA-N 454.552 2.634 0 1 JFAF CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@@H]1CC(=O)[C@@]1(C)[C@H]3CC[C@](C)([C@@H](O)c2ccoc2)[C@@]12O[C@@H]2C(=O)O 95912866 JQTDUZWQZNXSOU-GJCPOSPRSA-N 488.533 2.658 0 1 JFAF biogenic,in-vitro O=C(Nc1ccc(Cl)cn1)[C@H](COCCO)Oc1ncnc2c1cnn2-c1ccccc1Cl 95920815 KTWRHJPPIZQGRW-KRWDZBQOSA-N 489.319 2.912 0 1 JFAF in-vitro CC(=O)N1CCN(CCN2[C@H]3CC[C@@H]2C[C@H](NC(=O)c2nn(C(C)C)c4ccccc24)C3)CC1 101514829 ZQMXTDPQEHZTBG-KOUNCHBCSA-N 466.630 2.507 0 1 JFAF O=C(NC[C@@H]1CN(c2ccc(S(=O)(=O)N3CCCC3)cc2)C(=O)O1)c1ccc(Cl)s1 113062835 OAJGJVSOQZSABH-CQSZACIVSA-N 469.972 2.941 0 1 JFAF CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@H](C)O[C@H](CO)CN3S(C)(=O)=O 143678509 LEGFVEQZPWXYTI-WFASDCNBSA-N 462.499 2.817 0 1 JFAF O=c1ccn([C@@H]2C[C@H](O)[C@H](CNC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1 147685173 TUZNCXRMWDUVNX-GNKBHMEESA-N 469.541 2.767 0 1 JFAF O=C(Nc1ccccc1F)[C@@H]1[C@@H]2C=C[C@]3(O2)[C@H]1C(=O)N(c1cccnc1)[C@@H]3C(=O)NC1CCCCC1 169336695 QPDUKYBTNFQFEO-OWCDPHFISA-N 490.535 2.963 0 1 JFAF CC(C)OC(=O)N1CCC(C)(CN2CCC3(CC2)CN(S(C)(=O)=O)c2ncccc23)CC1 169349364 GKQPPHRQSZDMNP-UHFFFAOYSA-N 464.632 2.842 0 1 JFAF COc1cc(C(=O)C(=O)N2[C@H]3CCC[C@H]2[C@@H]2c4c(F)cccc4CCN2C3=O)cc(OC)c1OC 169354061 HVRRAMBFBJDLEB-NPPFBWRTSA-N 482.508 2.924 0 1 JFAF CC(C)Oc1ccc(-c2cnc3ncnc(NC(P(=O)(O)O)P(=O)(O)O)c3c2)cc1 299828069 GYOMTVBLGKRQHJ-UHFFFAOYSA-N 454.316 2.530 0 1 JFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)N(CC(N)=O)c1ccc(Cl)cc12 587702218 VXAHCVJDXSVQRM-ZRNGKTOUSA-N 452.711 2.851 0 1 JFAF COc1cnc2ccc(=O)n(CCN3CCN(C(=S)Nc4ccc(C(C)=O)cc4)CC3)c2c1 653793952 OKTLPFNYSPAJHZ-UHFFFAOYSA-N 465.579 2.622 0 1 JFAF COC(=O)[C@]1(CC(=O)c2cnn(C)c2C)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963180006 FQNAYIFHHOERPF-HNAYVOBHSA-N 473.835 2.641 0 1 JFAF CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCCCN(C)C)C(=O)N2CCc3c([nH]c4ccccc34)[C@]12C 61946976 HTJIIULICQBGPW-VVDSWQSDSA-N 495.668 2.730 0 3 JFAF O=C(Nc1ccc(Cl)cc1)c1cc(S(=O)(=O)N2CCNNC2=O)c(S)cc1Cl 1859526 RZLDESQWIMJIPR-UHFFFAOYSA-N 461.352 2.753 0 1 JFAF Cc1ccc([C@@H](CC(=O)O)NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)cc1 8893168 ZCRBSTDFBGWFIU-CBGDNZLLSA-N 460.552 2.739 0 1 JFAF COc1ccc2ccccc2c1CN1CCc2nnc([C@H](NS(C)(=O)=O)C(C)C)n2CC1 12031811 QVLOYTCRYAGEST-JOCHJYFZSA-N 457.600 2.745 0 1 JFAF CN1C[C@H](c2cccc(F)c2F)CC[C@@H](NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)C1=O 28827346 QYZZXEJCRLEDGT-DNVCBOLYSA-N 498.534 2.754 0 1 JFAF CC(C)C[C@H](NC(=O)CC1CCCC1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(=O)O 29204937 HZGVXEXSXITKMU-XZOQPEGZSA-N 498.624 2.897 0 1 JFAF CC(=O)N1CCN(C(=O)/C=C/CSc2cnc(NC(=O)c3ccc(N(C)C)cc3)s2)CC1 36184836 JUNHKGHGMUGSOV-SNAWJCMRSA-N 473.624 2.800 0 1 JFAF C/C=C(\C)C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 82213926 OTEJUXRSLFNJRO-GAQCRSFRSA-N 466.578 2.867 0 1 JFAF CCCn1c(=O)c2[nH]c(-c3cnn(CC#Cc4ccc(C(=O)OCC)cc4)c3)nc2n(CCC)c1=O 88247876 YRQLXMNBOUQEDS-UHFFFAOYSA-N 488.548 2.798 0 1 JFAF COC[C@@H](C)Nc1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc(OC)c(CO)c3)nc2n1 95588135 WUWPSOSXPIEVLM-CVEARBPZSA-N 453.543 2.865 0 1 JFAF O=C(C[C@H]1C=C[C@H](NC(=O)c2cccnc2)[C@@H](CO)O1)NCc1ccc(Cl)c(Cl)c1 95676339 NAYAIYZQZRPBRZ-AYOQOUSVSA-N 450.322 2.509 0 1 JFAF O=C(Nc1cc(F)ccc1F)N[C@H]1CC[C@H](CC(=O)N2CCc3ccccc3C2)O[C@H]1CO 95677769 BOSRLBMZBBTOKS-CBQOVEMMSA-N 459.493 2.970 0 1 JFAF CCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H]1C 95679965 JSWFHCQXYHYTBM-STSQHVNTSA-N 489.613 2.794 0 1 JFAF CCCNC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)CC)cc2OC[C@@H]1C 95691059 WYILBQVQDSLHTR-XGHQBKJUSA-N 462.591 2.961 0 1 JFAF CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3F)cc2OC[C@@H](C)NC[C@@H]1C 95692266 DHNAZJFKQHWVTC-MRUHUIDDSA-N 479.574 2.720 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Cc2ccncc2)Oc2ncc(C3=CCCC3)cc2C1=O 95699639 MBBPPKHTPMYNJO-YDIMBITNSA-N 478.593 2.965 0 1 JFAF CN1[C@@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@H]1[C@@H](C(=O)N1CCC(Cc3ccccc3)CC1)[C@@H]2CO 95879984 PKBJFXXGDHKGPF-OIIADRAWSA-N 498.627 2.985 0 1 JFAF COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCSCC4)nc3n2)cc1CO 138869777 DXALOGQHMCVPRH-INIZCTEOSA-N 467.595 2.971 0 1 JFAF COc1c([C@H](C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C#N)c1C1CN(C[C@H](C)O)C1 217834088 KLKCQNBHXXLCHY-AAEUAGOBSA-N 455.950 2.640 0 1 JFAF CCOC(=O)CN1CCc2cc3c(c(OC)c2[C@@H]1[C@H]1OC(=O)c2c1ccc(OC)c2OC)OCO3 473096987 BOZRYZVZVPGYFY-RTWAWAEBSA-N 485.489 2.815 0 1 JFAF CCOc1ccc(-c2nn(C(=O)c3nn(C)cc3C(=O)O)c(=O)c3ccccc23)cc1OCC 587670138 OTWWDDFQFDZSCV-UHFFFAOYSA-N 462.462 2.981 0 1 JFAF NS(=O)(=O)c1ccc(C(=O)Nc2cn(-c3nc(C(=O)O)cs3)nc2-c2ccccc2)cc1 1772597620 WSHDBKCBNBCJKE-UHFFFAOYSA-N 469.504 2.594 0 1 JFAF COc1ccc(CN2C[C@@H](C(=O)O)C(=O)c3cc(F)c(N4CC[C@@H](CN)C4)c(OC)c32)cc1 1857750709 JYGRYRRSZHEYCT-MAUKXSAKSA-N 457.502 2.532 0 1 JFAF COc1ncc(-c2cc3c(C)nc(=N)[nH]c3nc2O)cc1NS(=O)(=O)c1ccc(F)cc1F 1857756620 CKMFTQSIUHZZHI-UHFFFAOYSA-N 474.449 2.601 0 1 JFAF CC1(C)C[C@@H](NC(=O)c2ccccc2)[C@@]2(CCC(=O)NCCN3CCOCC3)CC[C@](C)(O)C[C@@H]12 2356835236 KPVHGVFRNCXJMZ-NPLHHVMXSA-N 485.669 2.981 0 1 JFAF C[C@H](OC1=CC2=C3C=CNc4c3n(c(=O)c3ccccc43)[C]2C=C1)C(=O)NCCCN1CCOCC1 2356875817 UWSOGDSFWWLDFY-SFHVURJKSA-N 485.564 2.785 0 1 JFAF CC(C)N1C(=O)CC2(CCN(CCOC(=O)C(O)(c3ccccc3)c3ccccc3)CC2)C1=O 8385482 RBFPDPGLEBGIJB-UHFFFAOYSA-N 464.562 2.715 0 3 JFAF C[C@@]1(C(=O)NS(=O)(=O)c2ccc(Br)cc2)CCN1C(=O)CCc1cccs1 61902651 IMPIKHAGRDKFIT-SFHVURJKSA-N 471.398 2.939 0 3 JFAF COCCNc1ncnc2c1ncn2[C@H]1CN(Cc2ccc(-c3ccccc3)cc2)C[C@@H](CO)O1 61905519 XNUFFDMLBLEYBZ-XZOQPEGZSA-N 474.565 2.944 0 3 JFAF COc1cc([C@@H](c2cc(OC)c3c(c2)OCO3)[C@H]2COC(=O)[C@@H]2COC(C)=O)cc(OC)c1O 15044308 KERKFCAENSLKLT-MRUHUIDDSA-N 474.462 2.631 0 1 JFAF Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)N[C@@H]4CCc5ccccc54)CC3)ccc2s1 22932425 VZENFKRSMIAMNW-NFBKMPQASA-N 480.634 2.766 0 1 JFAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)[C@H](CC(=O)OCCF)c2cc3ccccc3nc2-1 29395339 PDGYRHYIYGWGDN-KOSHJBKYSA-N 452.438 2.524 0 1 JFAF O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]1C(=O)N[C@@H]1Oc1ccccc1)OCc1ccccc1 40394397 NGAUZCRIRRLFOO-WRALFONMSA-N 459.502 2.544 0 1 JFAF Cn1cnc(S(=O)(=O)N2CCCCN3[C@H](CO)[C@@H](c4ccc(C5=CCCC5)cc4)[C@H]3C2)c1 95873121 XLMOIVOMCQQBQN-AKFKNWHVSA-N 456.612 2.601 0 1 JFAF COc1ccc(NC(=O)Nc2ccc3c(c2)[C@@H]2C[C@@H](CC(=O)N(C)C)O[C@H](CO)[C@@H]2O3)cc1 95900382 RNEATWJSKJKSLU-VARILPKDSA-N 455.511 2.812 0 1 JFAF COc1ccc(-c2cn(CC[C@@H]3CC[C@@H](NS(=O)(=O)c4ccccc4C)[C@H](CO)O3)nn2)cc1 95906466 VZZKVPMYRVBRIC-XJUOHMSHSA-N 486.594 2.539 0 1 JFAF COCCn1cc(-c2cccc(-c3cnc(N)c(C(=O)NC4[C@@H]5CC6C[C@@H]4CC(O)(C6)C5)n3)c2)cn1 101503612 SPPLRMZDSOLKNI-USGHLHOHSA-N 488.592 2.905 0 1 JFAF O=C(N[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)N[C@@H](CCc1ccccc1)C(=O)CO)OCc1ccccc1 103270980 ASQLHHFYZKKBHM-UDOZDWSASA-N 462.546 2.783 0 1 JFAF O=C(/C=C/c1ccc(Br)cc1)N1CCN(c2nn3nnnc3c3ccccc23)CC1 169306830 LIPMKIVXCIRKPY-JXMROGBWSA-N 464.327 2.797 0 1 JFAF CC[C@H]1C=C2C(=O)N(N)C(SCCCN3CCN(c4ccccc4OC)CC3)=N[C@@H]2S1 169720994 FYTBYPLYBOBYRX-OXJNMPFZSA-N 461.657 2.790 0 1 JFAF Cn1ncc(-c2ccc(C(=O)N(c3ncccc3Cl)[C@@H]3CCCNC3)cc2)c1-c1nn[nH]n1 219147937 UYCLKAVMVXMUDD-MRXNPFEDSA-N 463.933 2.714 0 1 JFAF Nc1ncnc(N2CCN([C@H](CN3CCC3)c3ccc4c(c3)CCCC4)CC2)c1-c1cn[nH]c1 219317153 GMQLYFYAIMCLAF-HSZRJFAPSA-N 458.614 2.897 0 1 JFAF C[C@H](Nc1cccc(Cl)c1)c1cc(C(=O)NCCN(C)C)cn2c(=O)cc(N3CCOCC3)nc12 299830502 WBDCRGAMBLRPBA-KRWDZBQOSA-N 499.015 2.649 0 1 JFAF CC(C)(C)OC(=O)Nc1cnc(-c2nc3cc(C(=O)N4CCN(CCO)CC4)ccc3[nH]2)s1 587023325 NMRDRHBISQJCTM-UHFFFAOYSA-N 472.571 2.784 0 1 JFAF COC(=O)[C@@H]1N(C)S(=O)(=O)c2ccsc2[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587844354 NFROEAJLGTVBMF-AHRODOEDSA-N 489.388 2.603 0 1 JFAF O=C(C1CCC(CN2C(=O)N[C@H]3CCS[C@H]3C2=O)CC1)N1CCN(c2ccccc2F)CC1 618016514 VTPKFVKABLBPBJ-NTFRLBIZSA-N 474.602 2.707 0 1 JFAF O=C(O)c1cn(Cc2ccc(-n3cccn3)cc2)c2cc(N3C[C@H]4CNC[C@@H]4C3)c(F)cc2c1=O 1857572005 PKUPHZPHCGXRIA-QZTJIDSGSA-N 473.508 2.728 0 1 JFAF CN(C)C1(c2cccc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)COC1 1857593134 XCLFJPMOGCOKSF-UHFFFAOYSA-N 459.554 2.981 0 1 JFAF CO[C@H]1C[C@@H](n2c(=O)n(C)c3cnc4cc(F)c(-c5ccc(=NCCN(C)C)[nH]c5)cc4c32)C1 1857630909 AHPIVIUDORXVPM-CALCHBBNSA-N 464.545 2.835 0 1 JFAF COC(=O)[C@@H]1CN(CCc2ccccc2)CCS(=O)(=O)N1Cc1ccc(C(F)(F)F)cc1 96020334 LZAYZVATMDMQFI-FQEVSTJZSA-N 470.513 2.937 0 3 JFAF CC(=O)N1CCc2cc(S(=O)(=O)NC3CCN(C(=O)OCc4ccccc4)CC3)ccc21 203474430 UKBDXQYYFQYZCM-UHFFFAOYSA-N 457.552 2.675 0 3 JFAF C[C@H](C(=O)N1CCCCC1)N1CC[C@@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O 14950178 RFBGMIUDFJBOHN-FOIQADDNSA-N 463.987 2.773 0 1 JFAF COc1ccc2c(c1)C[C@@]1(C2)C[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@@H](O5)C1=O 29464568 RUECLLVDBCIZOB-AVFWISQGSA-N 473.569 2.929 0 1 JFAF CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC3=NC[C@@H](C)N3)[C@H]2SC1 40620064 IVWIATXPIWZGBK-ZDWFVDTJSA-N 462.575 2.814 0 1 JFAF COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CNC(=O)c2ccc(C)nc2O)CC1 45496566 AICYJQTUJDSUTM-UHFFFAOYSA-N 476.961 2.639 0 1 JFAF COc1cc(/C=C/C(=O)OC[C@H](COC(=O)/C=C/c2ccc(O)cc2)OC(C)=O)ccc1O 49113705 SSRYGMNKGHCFDE-BXJREVRCSA-N 456.447 2.851 0 1 JFAF NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc(Cl)cc1)C2)C(=O)O 58581999 MGUXSJCFRWRPFY-HNNXBMFYSA-N 470.740 2.987 0 1 JFAF O=C1C(Cl)=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)N1c1ccc(Cl)nc1 64708339 LXRCFSPWYDBYRF-UHFFFAOYSA-N 461.305 2.605 0 1 JFAF CC(C)Oc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(OC3CCC3)O[C@H]2[C@@]1(C)F 95579589 HNYWGLAVVAHREI-CJRBIKLJSA-N 457.399 2.914 0 1 JFAF CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1ccncc1)O2 95825698 KQAWHVHJNCBECU-DFIYOIEZSA-N 497.640 2.893 0 1 JFAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@@H](C)N(CC2CC2)C[C@H]1C 95864710 IKPCJGCLXOHBRH-GGUMNFRJSA-N 481.597 2.945 0 1 JFAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2CCc2ccccc2)O1)NCc1ccc(F)cc1 95884939 UDXHVSCNWSIWRK-VPBXCIAMSA-N 456.558 2.684 0 1 JFAF NCC1CCN(C(=O)[C@H]2[C@H](C(=O)Nc3ncc(Br)s3)[C@@H]3C=C[C@H]2C32CC2)CC1 168415911 YHEOWQIBJDATHO-SJXGUFTOSA-N 465.417 2.870 0 1 JFAF CS(=O)(=O)c1ccc(-c2cnc3ccc(-c4cccc(C(=O)N5CCNCC5)c4)nn23)cc1 169306664 KVRZGVXCJCYREK-UHFFFAOYSA-N 461.547 2.512 0 1 JFAF CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC3=N[C@@H]4C[C@H]4N3)[C@H]2SC1 299808118 MXWZXLNBKSKFJZ-FZONSQQESA-N 460.559 2.567 0 1 JFAF Cc1cccc2nc([C@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c12 586934549 HEJBDJBXULWYTD-SFHVURJKSA-N 451.552 2.986 0 1 JFAF CCOC(=O)c1cc(Br)c2[nH]c([C@](C)(N)c3ccc(S(=O)(=O)O)cc3)nc2c1 586958738 LITCONLTNWCQPY-GOSISDBHSA-N 468.329 2.971 0 1 JFAF Cc1nc2ccc(O)c3c2c(c1CCCN1C(=O)[C@H]2[C@@H](N=CN2C)N(C)C1=O)-c1ccccc1C3=O 586987943 IIAVZXZLPCRFBQ-NOZRDPDXSA-N 483.528 2.955 0 1 JFAF CC1=C(c2ccc3nc(CCC(=O)Nc4nnc(-c5ccncc5)s4)[nH]c3c2)NNC(=O)C1 587025182 ITTUGXRHOZWMDE-UHFFFAOYSA-N 460.523 2.803 0 1 JFAF CCOCCOCc1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1 587778526 LODXUCSZVCDHEA-UHFFFAOYSA-N 485.566 2.715 0 1 JFAF CS(=O)(=O)N1CCN(C(=O)c2cccc(Nc3ncc(F)c(Nc4ccc(F)cc4)n3)c2)CC1 653778048 CYPZVWHYYCJYNG-UHFFFAOYSA-N 488.520 2.959 0 1 JFAF C[C@@]1(CCN2CCCCC2)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1 963705251 QIQCMPLXVHTOHV-NLJOTIRTSA-N 465.594 2.891 0 1 JFAF C=CC(=O)NCCCC[C@H](NC(=O)Nc1ccccc1)C(=O)N1CCN(c2cccc(C)n2)CC1 1857757769 OCEJAFLHJKTNBN-QFIPXVFZSA-N 478.597 2.701 0 1 JFAF CC(C)=CCc1cccc2c(C[C@@H]3NC(=O)[C@@H]4C[C@]5(O)c6ccccc6N[C@@H]5N4C3=O)c[nH]c12 2356785716 ANMHIHLJJPKSBM-ABMRFVCESA-N 456.546 2.958 0 1 JFAF CCCCc1cn(C[C@H]2C[C@H]3CCN2C[C@H]3C(=O)N2CCN(c3ccccc3OC)CC2)nn1 2356860399 UEZQERPTGFXNFB-YMPZKCBVSA-N 466.630 2.689 0 1 JFAF O=C1C[C@H](N2CCCCCC2)C(=O)N1c1ccc(N2C(=O)C[C@H](N3CCCCCC3)C2=O)cc1 688195 MLXTWVYNBMZACR-VXKWHMMOSA-N 466.582 2.702 0 1 JFAF COc1ccc(C(=N)N)cc1/C=C\C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1 13442341 DYUWTORSPIIWQO-LCYFTJDESA-N 450.520 2.946 0 1 JFAF CSc1ccc(-c2ccc3c(c2)C(=O)N2CCN(C(=O)C4CCNCC4)C[C@H]2C(=O)N3)cc1 25209542 MQTGZZFESOFXMY-QFIPXVFZSA-N 464.591 2.680 0 1 JFAF biogenic CC(=O)c1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NC(=O)c3cnccn3)c2=O)cc1 25423255 GPTPAGXRWRYTJH-AEFFLSMTSA-N 472.505 2.744 0 1 JFAF biogenic COc1ccc(Nc2nccc(N3CC[C@H](NS(=O)(=O)c4ccc(NC(C)=O)cc4)C3)n2)cc1 45192175 VVIFYYBEVABQIZ-IBGZPJMESA-N 482.566 2.744 0 1 JFAF O[C@@](CN(Cc1cn(Cc2cccc(F)c2)nn1)C1CC1)(Cn1cncn1)c1ccc(F)cc1F 64491948 WGWSHSBZSSIQJO-DEOSSOPVSA-N 483.498 2.888 0 1 JFAF O=C(N[C@H](COCc1ccccc1)C(=O)N[C@H]1CCCCNC1=O)c1coc(-c2cccs2)n1 82085927 DLMPHEFVYHCAGS-ZWKOTPCHSA-N 482.562 2.503 0 1 JFAF COc1cc2nc(N3CC[C@H](NC(=O)CCc4ccc(F)cc4)C3)nc(NC[C@@H](C)O)c2cc1OC 82119270 WKPIEHJHLZUILL-APWZRJJASA-N 497.571 2.907 0 1 JFAF COC1=C(CO)C(=O)O/C1=C1/OC2=CCCN3[C@H]([C@@H](O)CC4CCCCC4)CCC[C@H]3[C@H]2[C@@H]1CO 85532490 ZLBCECLNKDCOIN-LGXLMOCDSA-N 489.609 2.745 0 1 JFAF biogenic,in-vitro COc1ccccc1S(=O)(=O)Nc1ccc2c(c1)OC[C@@H](C)NC[C@@H](C)[C@@H](OC)CN(C)C2=O 95687594 FIIUFTBHWQMKFJ-YVHKJVDXSA-N 491.610 2.590 0 1 JFAF COc1ccccc1CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccccc2)O1 95884963 KHVVARGQEBVRBN-YCSHWKNNSA-N 483.565 2.543 0 1 JFAF COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NCc3ccc(Cl)cc3)O[C@@H](CO)[C@@H]1O2 95899949 YMFRBHLBWOVARH-JBIZMDSKSA-N 474.941 2.626 0 1 JFAF CCCNC(=O)C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1 95900930 XRZWMSINEDMJNA-RAQQXGOJSA-N 478.542 2.537 0 1 JFAF COC(=O)N1CCN(Cc2cnc(Nc3ccc(OC)nc3)c(-c3nc(C)nc4[nH]cnc34)c2)CC1 113148791 GTRWEZVMYXELSA-UHFFFAOYSA-N 489.540 2.755 0 1 JFAF CC(C)Nc1nc(-c2ccc(NC3CCN(C)CC3)c(S(C)(=O)=O)c2)cc2ncn(C)c(=O)c12 115625246 GYDDMCZZHZRDGQ-UHFFFAOYSA-N 484.626 2.725 0 1 JFAF CC(=O)NC[C@H]1CC[C@H](N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1 149174084 PFZJWGUFMGSONS-RHNCMZPLSA-N 478.519 2.556 0 1 JFAF O=c1nc(OC[C@H]2COc3ncccc3O2)cc2n1CCc1cc(NCc3ncco3)ccc1-2 220168689 SRFFRLKJKRXFBE-KRWDZBQOSA-N 459.462 2.680 0 1 JFAF C[C@@H]1[C@@H]2[C@@H](C[C@@H]3[C@H]4C[C@H](O)[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@@H]4CC[C@]23C)O[C@@]12CC[C@H](CO)CO2 257779704 ZLPWWTIBBVLQOC-PMJDPLLOSA-N 464.643 2.708 0 1 JFAF Cc1cc2nc(O)c3cnn(C4CCOCC4)c3c2cc1C(=O)N1CCN(c2cnccn2)CC1 261168203 SICNDKJKAGBWDU-UHFFFAOYSA-N 473.537 2.702 0 1 JFAF COc1ccc(-c2noc3nc(C)n(-c4ccc(N5CCOCC5=O)cc4)c(=O)c23)cc1OC 299862946 OCMCJDJOFXJZOR-UHFFFAOYSA-N 462.462 2.730 0 1 JFAF CCOC(=O)c1cc([C@]2(C)c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)nn1C 963134175 CZSOJXSINLOLQO-MPBGBICISA-N 450.517 2.563 0 1 JFAF O=C1c2nccc3c2C[C@H]1N[C@@]31C(Br)=C[C@H]2[C@H]1[C@H]1C=C[C@@]2(Br)C12OCCO2 963289205 JQKBGBDLCUJZMG-PMKUYZLLSA-N 492.167 2.589 0 1 JFAF O=C(c1cc(Cc2nnc(O)c3ccccc23)cc(F)c1F)N1CCN(c2ncccn2)CC1 1857762935 QQEWTJFAOHZQGT-UHFFFAOYSA-N 462.460 2.957 0 1 JFAF O=C1[C@H]2C[C@H](O)CN2C2(CN(Cc3ccc(C(F)(F)F)cc3)C2)C(=O)N1Cc1ccccc1Cl 2356291295 QAXCWKWUSUYHOI-AZUAARDMSA-N 493.913 2.917 0 1 JFAF COc1ccc(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2c(C)nn(C)c2C)cc1 6577904 SXXXIEIYMIJFQE-UHFFFAOYSA-N 486.550 2.651 0 3 JFAF COc1ccc(CN2C(=O)C[C@@]3(C2=O)C(=O)N(CCCC(=O)O)c2ccc(Cl)cc23)cc1 14976583 NOLYCSGPQXLBPU-QHCPKHFHSA-N 456.882 2.757 0 1 JFAF CNc1nc2ccccc2n1Cc1sc2c(c1C(=O)N1CCC1)c(=O)n(C)c(=O)n2CC(C)C 14977616 FVIJIRCHSMDMJH-UHFFFAOYSA-N 480.594 2.703 0 1 JFAF CCc1ccc(NC(=O)[C@H](C)NC(=O)C2CCN(C(=O)[C@H](N)Cc3ccccc3)CC2)cc1 15958303 KAHWJOOGRGHPND-FDDCHVKYSA-N 450.583 2.501 0 1 JFAF biogenic O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)C1CCOCC1)CC2 28136818 FAACVFRHPMNIQT-UHFFFAOYSA-N 495.539 2.625 0 1 JFAF COc1ccccc1N1CCN(CCCN2C(=O)[C@H]3[C@H](c4ccccc4N3C)N(C)C2=O)CC1 40980316 GHEQXBUDBXAXFF-BJKOFHAPSA-N 463.582 2.661 0 1 JFAF O=C(Cn1c(-c2cccs2)nc2ccc(OCCCN3CCOCC3)cc2c1=O)NCC1CC1 66077960 LPRDHENBVYUTLL-UHFFFAOYSA-N 482.606 2.752 0 1 JFAF CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)CCCc1nc2ccccc2c(=O)[nH]1)C(=O)O 71281874 VEWCHGRUSKJDPT-KRWDZBQOSA-N 460.531 2.510 0 1 JFAF CCOC(=O)C1CCN(c2nc(N[C@@H]3CCCCNC3=O)c3cc(OC)c(OC)cc3n2)CC1 82130835 XHXDYTFXIFPOJM-QGZVFWFLSA-N 471.558 2.507 0 1 JFAF CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccccc2C1=O 82166842 YONLFANBZSESSR-YQTDCCHMSA-N 470.614 2.815 0 1 JFAF O=C(NCCCCc1nc2nc(N3CCC[C@@H]3CO)ccc2[nH]c1=O)OCc1ccccc1 82231458 BTEMZFLUHQXQLI-GOSISDBHSA-N 451.527 2.528 0 1 JFAF CNC[C@H]1Oc2c(NC(=O)c3nc4ccccc4s3)cccc2C(=O)N([C@H](C)CO)C[C@H]1C 95849786 YQJJHWKDDJGBPX-SPYBWZPUSA-N 468.579 2.988 0 1 JFAF CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)c3ccncc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95861816 KQKNLAIOLKLINJ-IXFSTUDKSA-N 497.596 2.604 0 1 JFAF COCCNCc1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)c1 141812706 JDNUJPXLDZLWMM-PMACEKPBSA-N 492.624 2.878 0 1 JFAF O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@H]([C@@H]3CNC(=O)O3)CC2)C1 149114955 VCDLTPHTOBRAES-CRFBAAHOSA-N 492.502 2.528 0 1 JFAF Nc1ncnc(N2CCN([C@@H](CN3CCC3)c3ccc(F)c(Cl)c3)CC2)c1-c1cn[nH]c1 218688130 KXARHIHVFZCNJC-IBGZPJMESA-N 456.957 2.810 0 1 JFAF Cc1c(NS(=O)(=O)c2ccc3nc([C@@H](N)[C@H](C)F)[nH]c3c2)c(=O)n(-c2ccccc2)n1C 587126772 YNCMULWURDWBEM-SGTLLEGYSA-N 458.519 2.519 0 1 JFAF CC(=O)N1CCc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(N[C@H]3C[C@H](O)C3)nc2C1 1772571189 HRCVXNPXGOAGEG-QAQDUYKDSA-N 473.524 2.642 0 1 JFAF CN1C[C@@H](NC(=O)c2ccc3c(c2)OCO3)CCC[C@@H](C(=O)NCc2cc(F)cc(F)c2)CC1=O 2356317787 SCRLTTWSYOPGRD-UZLBHIALSA-N 487.503 2.757 0 1 JFAF CC1=C[C@@]23C(=O)[C@@H](C=C(CC(=O)O)[C@H](CC(=O)O)[C@]2(O)[C@@H]1CC(=O)O)[C@@H]1[C@@H](C[C@@H]3C)C1(C)C 2356330246 PYEOPUBSVAACES-DIWVRPLVSA-N 460.523 2.758 0 1 JFAF CC(C)C[C@H](C(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)NC=Cc2ccc(cc2)O[C@H]1C(C)C)N(C)C 2356607562 MITWCWLZKRSVCI-KIHHCIJBSA-N 484.641 2.643 0 1 JFAF CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(OS(C)(=O)=O)ccc3[nH]2)CC1 13827412 SSIWXYMSAZJWGL-UHFFFAOYSA-N 457.556 2.684 0 1 JFAF CO[C@@H]1COC(=O)C/C=C\[C@H](C)[C@@H](NS(=O)(=O)c2ccc(C)cc2)COC(=O)C/C=C/[C@@H]1C 34148873 PYXLMBZKGJVRMV-UTDFORHQSA-N 479.595 2.922 0 1 JFAF O=C(NCCO)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cccnc1Oc1ccccc1 82192231 YVCQRGKZOYPQLO-JTHBVZDNSA-N 461.518 2.782 0 1 JFAF COc1cc(Cl)c(C(=O)N2C[C@@H](OCc3ccccc3)C[C@@H]2C(=O)NC[C@H](C)O)cc1OC 82218504 CUYPJNPXZZNEMG-RIFZZMRRSA-N 476.957 2.654 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cccc(C)c3)ccc2OC[C@@H](C)NC[C@H]1C 95603771 JVAILNWGWKBMPZ-PMAPCBKXSA-N 475.611 2.889 0 1 JFAF C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c1ccccc1F)O2 95732891 HDXAYIIPFHKWCX-WTYXQAJXSA-N 491.585 2.795 0 1 JFAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)NCC31CCN(S(=O)(=O)c2cccc(F)c2)CC1 95796146 OFXFKAANTWGMLR-FQEVSTJZSA-N 473.570 2.685 0 1 JFAF Cc1nn(C)cc1NC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)NC(C)C)cc3C(=O)N2C)O1 95891898 XOJCFKWHPQYSTA-ZNLUXHQJSA-N 498.584 2.668 0 1 JFAF CC1CCC(Cc2nnc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)s2)CC1 96173904 AVZWYAFETQBVCF-JRSCUYNCSA-N 483.030 2.666 0 1 JFAF CCOC(=O)c1cnc(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)c(Cl)c1 96272849 RQEHXCUFAJNTHP-UHFFFAOYSA-N 493.394 2.847 0 1 JFAF CN(C)C(=O)COc1cc(S(=O)(=O)c2ccccc2)cc2c3c(n(C)c12)C[C@H]1CC[C@H]3N1 100633157 IRPSCBADBBYLTM-DNVCBOLYSA-N 453.564 2.827 0 1 JFAF CN(CCOc1ccc2c(c1)[C@H](Cc1ccccc1)[C@@H](N)CC2)S(=O)(=O)c1cn(C)cn1 142196274 WLJRRSKTKCRMJX-GOTSBHOMSA-N 454.596 2.719 0 1 JFAF O=C(Cc1ccccc1)N[C@H]1CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5 169692996 OVWRNTYBUBIDEH-DEHKCOQXSA-N 460.574 2.684 0 1 JFAF COC(C)(C)CNC(=O)c1ccncc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1 169701738 QBVARSFKAQLGTP-UHFFFAOYSA-N 462.514 2.690 0 1 JFAF CN(C)c1cnc2[nH]cc(-c3ncc(F)c(N[C@H]4CCC[C@@H](NC(=O)N5CCOCC5)C4)n3)c2c1 204071385 BITBBJDORAHHEH-JKSUJKDBSA-N 482.564 2.990 0 1 JFAF Cc1cccc(-n2c(C)c(-c3ccnn3C)cc(C(=O)NCc3ccc(S(C)(=O)=O)cn3)c2=O)c1 206179908 YJEYBWGLNFHFFA-UHFFFAOYSA-N 491.573 2.583 0 1 JFAF investigational O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1CCN(C(=O)n2ccnc2)C1)OCc1ccccc1 621431460 KCDWQWJYAJSBRR-YADHBBJMSA-N 461.522 2.579 0 1 JFAF CC(=O)NCCN(Cc1ccccn1)C(=O)c1nn(C)c2c1COc1ccc(Br)cc1-2 1857542976 GFRDPGNGZLQWAR-UHFFFAOYSA-N 484.354 2.916 0 1 JFAF CC1=C(CC(=O)NCc2cc(Cl)ccc2CN)C(=O)N(NCc2cccc(C(=O)O)c2)CC1 1857544791 YWILLTRBAXHNHO-UHFFFAOYSA-N 470.957 2.757 0 1 JFAF C[C@H]1CN(c2ccc(Nc3ncc4c(n3)n(C3CCCC3)c(=O)c3nncn34)cc2)C[C@@H](C)N1 1857604404 AHAVSIZJWJQDNC-IYBDPMFKSA-N 459.558 2.880 0 1 JFAF O=C(O)[C@H]1O[C@H](Oc2cc(Cl)ccc2Oc2ccc(Cl)cc2Cl)[C@@H](O)[C@H](O)[C@H]1O 2356344276 DNYVWBJVOYZRCX-LFRCEIEQSA-N 465.669 2.710 0 1 JFAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@@]5(O)C[C@@H](O)[C@@H](O)[C@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@@H]2C 2356500163 OJOIREGWGDMNGQ-SGNBGZDLSA-N 464.643 2.850 0 1 JFAF CCCCCC[C@H](O)C=CC(=O)O[C@@H]1[C@H](C)O[C@](C)([C@H](OC(C)=O)[C@H](C)C(=O)OC)[C@@H](O)[C@H]1C 2356798886 SZBRURWRIWFBQH-FGINYRJKSA-N 486.602 2.701 0 1 JFAF CCCCOc1ccc(S(=O)(=O)NC(=O)[C@@]2(C)CCN2C(=O)Cc2cccs2)cc1 61929287 WJQCRVOESNEGRF-OAQYLSRUSA-N 450.582 2.966 0 3 JFAF COc1ccc(CCNC(=O)[C@H]2C[C@@H](OCc3ccccc3)CN2C(=O)c2cnccn2)cc1OC 768548 KILXHAQNKMYNMS-FYYLOGMGSA-N 490.560 2.653 0 1 JFAF Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@H]1C(=O)N2[C@H]1SC(C)(C)[C@@H]2C(=O)O 9230635 UIOFUWFRIANQPC-ZQIUZPCESA-N 453.879 2.688 0 1 JFAF COc1ccc(C(=O)C(=O)N2[C@H]3CCC[C@@H]2C(=O)N2CCc4cc(OC)cc(OC)c4[C@@H]32)cc1 13681326 JIVOOUMBLXKLOX-MIZPHKNDSA-N 464.518 2.784 0 1 JFAF O=C1c2cc(Br)cn2[C@@]2(CC(O)=NC2=O)C(=O)N1Cc1ccc(Br)cc1F 13781473 RIKSNPNOESCMBD-QGZVFWFLSA-N 499.090 2.917 0 1 JFAF Cc1nnsc1C(=O)N[C@H]1CCN2C(=O)c3cc(-c4ccccc4F)ccc3NC(=O)[C@@H]12 25176071 IFCQOXRHMUIFOC-ZWKOTPCHSA-N 451.483 2.618 0 1 JFAF biogenic c1ccc(Cn2ncc3cc(Nc4ncnn5ccc(COC[C@@H]6CNCCO6)c45)ccc32)nc1 28901143 GZOONDSECSSONX-QFIPXVFZSA-N 470.537 2.771 0 1 JFAF c1cc(Nc2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)c2n[nH]nc2c1 64513200 JGQSHVPEBCAWDV-UHFFFAOYSA-N 473.541 2.908 0 1 JFAF COCCCNC(=O)c1ccc2c(c1)[C@H](N(CCCOC)C(C)=O)CC1(CCN(C(C)=O)CC1)O2 82181991 QTOJZFCWNSPMRM-HSZRJFAPSA-N 489.613 2.543 0 1 JFAF C[C@H](C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1C)CC(C)(C)C 82235324 NWSBZKDPWSPWBD-DXIQSLLYSA-N 472.630 2.749 0 1 JFAF CC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)NCCOCCO 84634265 FNGVLPWXPCQDOC-UHFFFAOYSA-N 489.657 2.721 0 1 JFAF COc1ccccc1S(=O)(=O)N[C@@H]1CC[C@@H](CCn2cc(C3CCCCC3)nn2)O[C@@H]1CO 95677403 HBWIVVUPODMQBV-NNMXDRDESA-N 478.615 2.612 0 1 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@H]1CN(C)CC1CC1 95856876 BMWRPMHXUFNAQO-PNCHPQGNSA-N 466.582 2.896 0 1 JFAF CCOCC[C@@]1(Oc2ccc(Oc3ccc(C(C)(C)C)cc3)cc2)C(=O)NC(=O)[C@H](N)C1=O 101002834 RDCLFTKMELYUEI-NLFFAJNJSA-N 454.523 2.873 0 1 JFAF CN(CC(=O)Nc1ccc(Br)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 140431351 AOYBWTUCBURAEE-HXUWFJFHSA-N 480.313 2.777 0 1 JFAF CC1(C)O[C@@H]2CC(=O)OC[C@]23[C@@H]1CC(=O)[C@@]1(C)[C@H]3CC[C@](C)([C@H](O)c2ccoc2)[C@@]12O[C@@H]2C(=O)O 238764059 JQTDUZWQZNXSOU-CXOYORQMSA-N 488.533 2.658 0 1 JFAF C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1 586939413 OEZYAABQEIOPNV-SSDOTTSWSA-N 468.255 2.997 0 1 JFAF N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2ccc(-c3nc4ccccc4s3)cc2[nH]1 587225247 OHIQEVBPCSKGHF-DOMZBBRYSA-N 467.507 2.664 0 1 JFAF C[C@]1(c2ccc(F)cc2)NC(=O)N(C[C@@H](O)CN2CCN(c3cccc4ccccc34)CC2)C1=O 1857648727 ZBOIINMMAKPIPZ-WXVAWEFUSA-N 476.552 2.929 0 1 JFAF Cc1cc(O)c2c(c1)[C@H](C[C@@H]1OC[C@H](OC(=O)c3ccccc3)[C@@H](O)[C@@H]1O)c1cccc(O)c1C2=O 2356332558 HQLGEJWTJQYJJK-USIXGRQRSA-N 490.508 2.819 0 1 JFAF COc1ccc(CN2CCC[C@H](O)[C@@H](NC(=O)c3ccc(OCCN4CCCC4)cc3)C2)cc1 2356859344 STNRRYQBYCSYLY-UIOOFZCWSA-N 467.610 2.925 0 1 JFAF CC1(C)CCc2cc(S(=O)(=O)N3CCN(S(=O)(=O)c4c(F)cccc4F)CC3)ccc2O1 36379067 VQVCAICCJKFKMW-UHFFFAOYSA-N 486.562 2.764 0 3 JFAF CC1=C(C(=O)N(C(C)C)C(C)C)C[C@@H](CC(=O)NCCN2CCOCC2)C(=O)N1Cc1ccccc1 61921690 AOUBLEFVSCRCGG-DEOSSOPVSA-N 498.668 2.793 0 3 JFAF CC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 765565 DCKRJMAIBBZNMP-FCHUYYIVSA-N 498.624 2.548 0 1 JFAF CCC[C@@]1(C(=O)OCC)N[C@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 20150732 SXLYGBGVPSJFHR-AVJFOWIRSA-N 480.517 2.716 0 1 JFAF Cc1cccc(OC[C@H](O)CNCCC(=O)Nc2ccc(C3=NNC(=O)C[C@H]3C)cc2)c1C 27108605 LFESZVLGMHFUMU-DYESRHJHSA-N 452.555 2.522 0 1 JFAF O=C1O[C@@H](CO[C@H]2CNCCN2)CN1c1ccc(N2CCN(c3ccccc3Cl)CC2)c(F)c1 28351951 XKGXRYUERCGFMQ-JPYJTQIMSA-N 489.979 2.666 0 1 JFAF CC(C)C[C@H](N[P@](=O)(O)CNC(=O)OCc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)O 29342372 ASUDVBNLLSQCDJ-ZWKOTPCHSA-N 471.491 2.676 0 1 JFAF COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNC(C)(CO)CO 29551999 YVOYJUFXYUNMMY-UHFFFAOYSA-N 450.898 2.886 0 1 JFAF CC(C)CC[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)C3=CC[C@]12C 34164384 HHSAPBUKXSETPT-ZTUUSGHWSA-N 462.627 2.659 0 1 JFAF CCCCC(=O)Nc1ccc2c(c1)-c1c(c(C(N)=O)nn1-c1ccc(S(N)(=O)=O)cc1)CC2 34311651 AGHMTPHOMJFCMI-UHFFFAOYSA-N 467.551 2.513 0 1 JFAF Cn1nnnc1C(C=C=C[C@@H](O)C[C@@H](O)CC(=O)O)=C(c1ccc(F)cc1)c1ccc(F)cc1 36242995 SOQGKEBESUFIIN-KRMGUPMMSA-N 468.460 2.745 0 1 JFAF CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC3=NC[C@H](C)N3)[C@@H]2SC1 40620078 IVWIATXPIWZGBK-QUZZAMIASA-N 462.575 2.814 0 1 JFAF CNC(=O)c1cc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)ccc1OC 59257873 PPYBSQAQOAIKSQ-IRXDYDNUSA-N 492.580 2.510 0 1 JFAF CC[C@H](C)[C@H](NC(=O)c1cccc(CN)c1)C(=O)N[C@@H](CCc1ccccc1)C(=O)COC 82061128 HEWMITQNSIZCHW-OEOAZWSVSA-N 453.583 2.623 0 1 JFAF CCNCCOc1cc([C@@H]2C[C@@H](O)C[C@H](CCc3ccc(O)c(OCO)c3)O2)cc(OC)c1O 85596656 PCLJXDDPEPUTLT-ZJOUEHCJSA-N 477.554 2.637 0 1 JFAF biogenic,in-vitro C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cccc(C(F)(F)F)c2)OCc2cnnn2CCCC1=O 95601284 DXNYPMFBKGSJNE-KGVIQGDOSA-N 497.562 2.953 0 1 JFAF O=C(Cc1cccnc1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(/C=C/c3ccccc3)cc1)[C@@H]2CO 95795314 ZAAUORSXPDRDRM-MGQHWYBJSA-N 453.542 2.992 0 1 JFAF CNC[C@H]1Oc2ccc(NC(=O)Cc3cn(C)c4ccccc34)cc2CC(=O)N([C@H](C)CO)C[C@@H]1C 95860519 HWLKGEICWASWGJ-GNBJCERTSA-N 492.620 2.728 0 1 JFAF O=C(C[C@@H]1CC[C@@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1)N1CCC(Cc2ccccc2)CC1 95869029 OQFULMYRVSYSGR-CAOCKLPOSA-N 486.634 2.745 0 1 JFAF COc1ccccc1NC(=O)N1C[C@H](O)COC[C@@H]2O[C@H](CC(=O)NCCc3ccccc3)CC[C@H]21 95885110 HUYMOTNRFOHDSW-ISXFXILCSA-N 497.592 2.585 0 1 JFAF CCc1cc(C(=O)N[C@@H]2C[C@@H](C(=O)Nc3ccccn3)N(C(=O)c3coc4ccccc34)C2)n(C)n1 103238612 ZVVVYOMZAMWWPT-UTKZUKDTSA-N 486.532 2.776 0 1 JFAF CS(=O)(=O)Nc1ccc(-c2cc(C(=O)N[C@@H]3CCCC[C@H]3O)cnc2OCC2CC2)cc1 103247930 VECBWSBPNKPCSY-NHCUHLMSSA-N 459.568 2.942 0 1 JFAF CC(C)(O)CNC(=O)c1ccc(F)c(F)c1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1 169701935 XFLGXNVANTUXHA-UHFFFAOYSA-N 483.479 2.919 0 1 JFAF CCOP(=O)(CC(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@H]1CCCC[C@H]1O)OCC 299884898 UQPJZQPKUYSRML-CIAFKFPVSA-N 496.541 2.859 0 1 JFAF CCCN1C(=O)N[C@@]2(O)[C@@]1(O)c1ccccc1[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587595077 OMNLIUIFOPURIY-CHQQOIJLSA-N 474.469 2.532 0 1 JFAF CCOC(=O)[C@]1(c2cccnc2F)c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963150169 QRAIQJFGLPIUEA-RBZFPXEDSA-N 451.476 2.730 0 1 JFAF CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(O)cc(C(=O)O)c2)o1)[C@@H](CC)N(O)C=O 1857585945 TYGGCMYBIPLBQD-RTBURBONSA-N 489.525 2.977 0 1 JFAF O=S(=O)(c1cnc2ccc(-c3cncc(C(F)(F)F)c3)nn12)N1CCN(c2ccccn2)CC1 1857640684 HWARUTBUOJFTQE-UHFFFAOYSA-N 489.483 2.716 0 1 JFAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4C[C@H](O)[C@@]5(O)C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12CC[C@@H](C)CO2 2356626055 JASYOPOIUHUBJK-RQIGLLNKSA-N 464.643 2.850 0 1 JFAF COCCNC(=O)CC[C@]12CC[C@](C)(O)C[C@@H]1C(C)(C)C[C@H]2NS(=O)(=O)c1ccccc1 2356842253 MMHLELYHPVNLNY-CHOVIJNXSA-N 466.644 2.844 0 1 JFAF CCOC(=O)[C@]1(Cc2ccc3c(c2)C[C@H](O)C(C)(C)O3)OC(=O)C(O)=C1c1ccc(O)cc1 2356873409 YGNQCPMMANWUQE-UQBPGWFLSA-N 454.475 2.837 0 1 JFAF CCCCNC(=O)CCCn1c(=O)c2ccccc2n(CC(=O)NCCC2=CCCCC2)c1=O 4103881 XDXZCXMPEHIXNU-UHFFFAOYSA-N 468.598 2.866 0 3 JFAF C[C@@]1(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)CCN1C(=O)COc1ccc(Cl)cc1 61904788 HCVOWSXUUMVPSL-IBGZPJMESA-N 457.335 2.868 0 3 JFAF O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(-c2nnn(-c3ccccc3)n2)cc1 1896198 NLABJQQLMHAJIL-JOCHJYFZSA-N 488.529 2.785 0 1 JFAF CN(c1cc(/C=C/C2CC2)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)c1)S(C)(=O)=O 14960412 ZHPLYLNRGJDZPC-BEXSJWOMSA-N 497.661 2.960 0 1 JFAF O=C(c1ccccc1)n1c(=O)c(C(F)(F)F)cn([C@H]2C[C@H](O)[C@@H](COCc3ccccc3)O2)c1=O 28771185 DQCBMMYTMBHVNA-XUVXKRRUSA-N 490.434 2.583 0 1 JFAF OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3nnc(-c4ccc(Cl)cc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O 45374046 YZIZVZHMSVHPHJ-PKOFMYQESA-N 483.373 2.618 0 1 JFAF CCN1C[C@H](c2ccc(-c3cccc(NS(C)(=O)=O)c3)cc2)[C@@H](NS(=O)(=O)C(C)C)C1 64550062 WFNJLQOIUGZSCZ-YADHBBJMSA-N 465.641 2.841 0 1 JFAF CCCCOCCCNC(=O)[C@H](CSCNC(C)=O)NC(=O)c1coc(-c2ccc(C)cc2)n1 82070983 RRVGEYZUDDUOOX-NRFANRHFSA-N 490.626 2.898 0 1 JFAF COc1cc(-c2nc(NC3CCCCC3)ncc2C(=O)NCCNC(C)=O)cc(OC)c1OC 82144637 WOBNZFGCYOPQMN-UHFFFAOYSA-N 471.558 2.780 0 1 JFAF O=C(NCCN1CCOCC1)c1ccc2c(c1)[C@H](NCCCN1CCCC1=O)CC1(CCCCC1)O2 82181209 AKUQQQTXKSLMSH-XMMPIXPASA-N 498.668 2.877 0 1 JFAF COC(=O)Cn1c(=O)c(NCc2cc3ccccc3o2)c2n(c1=O)C[C@H](Cc1ccccc1)N2 82205056 SXNBLVTXYRSYQZ-SFHVURJKSA-N 460.490 2.578 0 1 JFAF CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1C(C)C 82236173 XESMPZZOVNJXBG-GOTSBHOMSA-N 472.630 2.667 0 1 JFAF C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCC[C@H]4CCCC[C@H]43)CC2)cc1 84730339 YJPRKLMOVDRCAS-WIYYLYMNSA-N 460.600 2.892 0 1 JFAF COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)C1CCCC1)C[C@@H](C)[C@@H](OC)CN(C)C2=O 95690577 ODEBYALMHVNZLV-STSQHVNTSA-N 489.613 2.794 0 1 JFAF CCCNC(=O)N1CC2(C1)CN(C(=O)CC1CC1)[C@@H](CO)c1c2c2ccc(OC)cc2n1C 95865441 XWCWAIUXKCJBJK-FQEVSTJZSA-N 454.571 2.536 0 1 JFAF COCC(=O)N1CC2(C1)CN(C(=O)Nc1ccccc1F)[C@H](CO)c1[nH]c3cc(OC)ccc3c12 95867402 KJGKBEWVZMGFHV-HXUWFJFHSA-N 482.512 2.623 0 1 JFAF CCN1[C@@H]2c3ccc(-c4ccccc4OC)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NCc1ccccc1 95879474 PSAMLMPNQLDBNI-ULDOEVFSSA-N 473.573 2.824 0 1 JFAF O=S(=O)(N[C@H]1CC[C@H](CCn2cc(-c3cccc(F)c3)nn2)O[C@H]1CO)c1ccc(F)cc1 95904446 ARPSUKGVSUSPPN-CBQOVEMMSA-N 478.521 2.500 0 1 JFAF CC(C)(O)[C@H]1CC(=O)[C@@]2(C)[C@@H](CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]423)[C@@]1(C)[C@@H](O)CC(=O)O 100778447 OZOFRBKHLATMMU-GXIHAWADSA-N 490.549 2.640 0 1 JFAF endogenous,in-man C[C@H]1CCCN(C(=O)[C@H](CCn2cccc2C#N)NS(=O)(=O)c2cccc3[nH]ccc23)C1 115085924 OXINRFPNXQUUAW-UWJYYQICSA-N 453.568 2.837 0 1 JFAF COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@]32OC(C)=O)OCO4)cc(OC)c1OC 136771763 BHVAPNQLLDELLV-HXKVFGNASA-N 456.447 2.604 0 1 JFAF CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)cc1 205118222 BQJWLQDHCQLSPG-UHFFFAOYSA-N 477.383 2.581 0 1 JFAF CO[C@@H]1C[C@@H](C(=O)NC[C@@H]2CC(Br)=NO2)N(C(=O)OCc2cnc3ccccc3c2)C1 205828122 UHSJNMWSDGVDSK-JZXOWHBKSA-N 491.342 2.574 0 1 JFAF Cc1nc([C@@H](C)O)n(-c2cc(N3CC(c4nc5ccccc5n4C)C3)nc(C(F)(F)F)n2)n1 207179696 HBSKAAGRJYPJCT-LLVKDONJSA-N 458.448 2.928 0 1 JFAF O=S(=O)(c1ccc2nc(O)cc(-c3nc4cc5c(cc4[nH]3)OC(F)(F)O5)c2c1)N1CCOCC1 586959953 LYRUGWYQTVDRFR-UHFFFAOYSA-N 490.444 2.826 0 1 JFAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc1)CC2=O 587483827 GBIJASJNHDJYPC-LJQANCHMSA-N 453.538 2.777 0 1 JFAF O=C(C1CCN(c2cc(N3CCOCC3)ncn2)CC1)N1CCC(Oc2ccc(F)cc2F)CC1 1857616838 UWLJTXHUDBPYKF-UHFFFAOYSA-N 487.551 2.878 0 1 JFAF CC1=C[C@H](CNC(=O)COc2ccccc2)[C@@H](C(C)C)C[C@H]1CC(=O)NCCN1CCOCC1 2356311208 UHLZZXPCXBEOJE-JBRSBNLGSA-N 471.642 2.875 0 1 JFAF COc1cc2c(cc1OC)[C@H](C(=O)NC[C@H]1COc3ccccc3O1)[C@@H](c1cccnc1)N(C)C2=O 6576654 GSZJLJQVOIYNFQ-WGXRPPGPSA-N 489.528 2.966 0 3 JFAF CN(C)c1ccc(-c2[nH]nc3c2C(=O)c2c(NC(=O)CN4CCC(CN)CC4)cccc2-3)cc1 13492161 XNKRVQHYKHYXCS-UHFFFAOYSA-N 458.566 2.963 0 1 JFAF CC(C)(C)OC(=O)NCCNC(=O)c1ccc(S(=O)(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2)cc1 13823396 BHQGHWWROTWESK-NTCAYCPXSA-N 491.522 2.956 0 1 JFAF CC(C)[C@@H](N)C(=O)N1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(F)cc2)CC1 15970856 YEFLMEVHJRVSBK-DHIUTWEWSA-N 468.573 2.714 0 1 JFAF biogenic CN(C)c1ccc(NC(=O)CCN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 33620735 STAOXLSZMBTFDQ-UHFFFAOYSA-N 450.992 2.741 0 1 JFAF COC(=O)[C@H](CSC(=O)CCc1ccc(OC(C)=O)c(OC(C)=O)c1)NC(=O)OC(C)(C)C 95562672 HKXQYFCDYDQTDL-INIZCTEOSA-N 483.539 2.796 0 1 JFAF CCCNC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)CC)cc2OC[C@@H]1C 95691308 WYILBQVQDSLHTR-LLGFUMIMSA-N 462.591 2.961 0 1 JFAF COc1cccc(-c2ccc3c(c2)O[C@@H](CN(C)C(C)=O)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)c1 95726350 XJGBZFHRVIZGKI-MFEFFIJZSA-N 476.595 2.609 0 1 JFAF Cn1cnc(S(=O)(=O)N2CCCCN3[C@@H](CO)[C@H](c4ccc(C5=CCCC5)cc4)[C@@H]3C2)c1 95873124 XLMOIVOMCQQBQN-WPFOTENUSA-N 456.612 2.601 0 1 JFAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1)N1CCCCC1 95886187 HURMRIMVKSDOLW-BQJUDKOJSA-N 465.978 2.884 0 1 JFAF Cc1ccc(-n2nc(C3CN(Cc4cncnc4)C3)cc2NC(=O)c2cnn3cccnc23)cc1 142456905 SPYZGAGFPUMUGB-UHFFFAOYSA-N 465.521 2.865 0 1 JFAF Cc1ncc(Cn2nnc(COC(=O)c3cccc(Cl)c3)c2I)c(N)n1 143701720 AXPXTMUCFILHHY-UHFFFAOYSA-N 484.685 2.622 0 1 JFAF O=C(c1cc(Cl)ccc1-n1nccn1)N1CCOC[C@H]1Cc1cc(-n2nccn2)ccc1F 222115188 RWRHTRNNYAAULR-GOSISDBHSA-N 467.892 2.724 0 1 JFAF C[C@H](NC(=O)c1ccns1)c1ccc(O[C@@H]2CCN(c3ccnc(N4CCOCC4)n3)C2)cc1 261183777 WTZPNSPDEXMNEZ-FXAWDEMLSA-N 480.594 2.918 0 1 JFAF COc1cc([C@@H]2Oc3cc([C@@H]4Oc5cccc(O)c5C(=O)[C@@H]4O)ccc3O[C@H]2CO)ccc1O 299814031 HCXDBJFCFDRRNT-VDVKDMFPSA-N 466.442 2.657 0 1 JFAF O=C(NC[C@H]1CCCO1)[C@@H]1C[C@H](O)CN1c1nc(-c2cccc(Br)c2)cs1 299886290 WYDYKMZREADBMY-UXLLHSPISA-N 452.374 2.807 0 1 JFAF N[C@@H](CP(=O)(O)O)c1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 586923398 SXJYJYJSHJFSHZ-LBPRGKRZSA-N 464.362 2.560 0 1 JFAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(CNC(=O)c5cscn5)[nH]c4c3)cc2)CC1 587028148 LCQKJDGQSMFQLM-UHFFFAOYSA-N 489.605 2.949 0 1 JFAF CC(C)(C)OC(=O)N1C[C@@H]2CC3(C[C@H](C1)N2)N[C@@H](C(=O)O)Cc1cc(OC(F)(F)F)ccc13 962643910 SFQOZCJAPCAADV-QUWWIQROSA-N 471.476 2.751 0 1 JFAF COc1ccc(CNC(=O)C[C@@H]2C[C@H](C(C)C)[C@@H](CNC(=O)COCC(=O)O)C=C2C)cc1 2356390388 AFOSCHWSLFJUIC-TUNNFDKTSA-N 460.571 2.774 0 1 JFAF C[C@]12CC[C@@H](OC(=O)NC3CCCCC3)[C@](C)(CO)[C@@H]1CC[C@@H](O)[C@H]2CC(=O)N1CC[C@H](O)C1 2356718930 KQVXBSPKYLGTFU-WWOVZBLMSA-N 480.646 2.583 0 1 JFAF COC(=O)[C@@]12CCCN1[C@H](c1ccc(-c3ccc(OC)cc3)c(OC)c1)[C@H]1C(=O)N(C)C(=O)[C@H]12 36386471 RFRPADVLZVKCRZ-IFOBJOEFSA-N 464.518 2.664 0 3 JFAF CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)[C@@](C)(c1cc(F)ccc1F)O2 14966406 KJGSLJURFWWLOL-RUZDIDTESA-N 496.518 2.926 0 1 JFAF COc1ccc(CCNC(=O)[C@@H](C)N2C(=O)N3CCc4c([nH]c5ccccc45)[C@]3(C)C2=O)cc1 15954688 VOZWTVJISAVWFI-AKJBCIBTSA-N 460.534 2.959 0 1 JFAF biogenic COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4cccc5nonc45)CC3)CN(C)[C@@H]1C2 28950342 IXYSHRRKNGKTJW-DNVFCKCGSA-N 461.566 2.615 0 1 JFAF COc1ccc(Nc2ncccc2C(=O)NC[C@H](O)CN2CCN(c3ccccc3OC)CC2)cc1 40938679 NXQCRWRFDDIBED-NRFANRHFSA-N 491.592 2.755 0 1 JFAF O=C(O)c1ccc(Cn2nnc(-c3ccnc(C(=O)NCc4ccc(F)c(F)c4)c3)n2)cc1 45348198 SPWCOBSWFOORCI-UHFFFAOYSA-N 450.405 2.690 0 1 JFAF OC[C@H]1O[C@H](n2cnc3c(NCCCCC(c4ccccc4)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O 48998183 HVBSBIIYYXQMFP-GZJGYMOFSA-N 489.576 2.852 0 1 JFAF CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(COC[C@@H](C)F)cc2Cl)cc1 49832182 RHSVSHILTKCKDF-CEPFGSHMSA-N 482.976 2.883 0 1 JFAF COc1ccc2c(c1)C[C@H](C(=O)Nc1c(F)cc(-c3cn[nH]c3)cc1OCCN(C)C)NC2 58568547 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O=C(C[C@H]1CC=CC[C@@H](Cc2ccc(F)cc2)C(=O)O[C@H](c2ccccc2)CNC1=O)NCCO 254128393 NZJHTYXCVOCKIO-GPXNEJASSA-N 482.552 2.850 0 1 JFAF COc1cc(Cl)c(C(=O)N2C[C@H](OCc3ccccc3)C[C@@H]2C(=O)NC[C@H](C)O)cc1OC 299875365 CUYPJNPXZZNEMG-XAUMDUMWSA-N 476.957 2.654 0 1 JFAF N#CN1CC[C@@H](NC(=O)[C@H](Cc2ccc(Br)cc2)NC(=O)OCc2ccccc2)C1 621431429 GAJJROFIUHUNSB-UXHICEINSA-N 471.355 2.958 0 1 JFAF CCOC(=O)C1=NN(c2ccc(F)cc2)C(=O)C[C@@]12N[C@@H](C(=O)O)Cc1c(Cl)cc(F)c(F)c12 962974631 KTWQSKAOKHKEGZ-QRQCRPRQSA-N 495.841 2.908 0 1 JFAF CNC(=O)c1cnc(Nc2cc(C)c(F)cn2)cc1Nc1cccc(C(=O)NCCO)c1OC 1857541411 YNBAXJJWAFMOPY-UHFFFAOYSA-N 468.489 2.502 0 1 JFAF CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2ccc(OC)c(C(=O)O)c2)o1 1857588381 ZTTURGWCXSPSPO-MRXNPFEDSA-N 475.498 2.501 0 1 JFAF CCCCCOC(=O)[C@@H](N[P@]1(=O)CO[C@@H](Cn2cnc3c(N)ncnc32)CO1)[C@H](C)CC 1857774239 ZYDRQTXUXFKGSU-RGHQJRRGSA-N 468.495 2.712 0 1 JFAF C[C@]1(C(=O)NS(=O)(=O)c2ccc(Br)cc2)CCN1C(=O)c1cccc(F)c1 61925715 NMRYZBBZRDSAIK-GOSISDBHSA-N 455.305 2.698 0 3 JFAF CN1C(=O)[C@@H](NC(=O)CCc2cc(F)cc(F)c2)N=C(c2ccc(C(N)=O)cc2)c2ccccc21 13487008 SIHQLFHQIPBSDS-VWLOTQADSA-N 476.483 2.953 0 1 JFAF N=C(N)c1ccc2oc(C(=O)N3CCC[C@@H](C(=O)N[C@@H](CC(=O)O)c4ccccc4)C3)cc2c1 13776145 ARJGAKPTQGJLGF-MJGOQNOKSA-N 462.506 2.901 0 1 JFAF CCOC(=O)[C@@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])[C@H](Cl)c1cccc([N+](=O)[O-])c1 16922000 CHOGJAUVSNSFCX-CVEARBPZSA-N 457.848 2.693 0 1 JFAF biogenic CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)[C@H]1C(=O)OCC(=O)NCCc1ccccc1 25702428 SRBYYHAWYVGSPL-OBVHCKHUSA-N 458.511 2.622 0 1 JFAF Nc1c(F)c(N2C[C@@H](N)[C@@H](c3ccc(O)cc3)C2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1 27419480 IEZIMYNAZAEARM-UKRRQHHQSA-N 456.449 2.532 0 1 JFAF N[C@H](C(=O)N1CCCC1)[C@@H]1CC[C@@H](OC(=O)Nc2ccc(I)cc2)C1 27994478 KDGSVHGIVBVYFE-WQVCFCJDSA-N 457.312 2.958 0 1 JFAF CN(C)c1cccc(C(=O)N[C@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)c1 29132700 RMQSHJZEEHRRBV-TWECRCJOSA-N 489.616 2.821 0 1 JFAF Cc1cc(COc2ccc(S(=O)(=O)N(C)[C@@H]3CCOC[C@@H]3C(=O)NO)cc2)c2ccccc2n1 36486344 KETRHRZHPRKGQX-JTHBVZDNSA-N 485.562 2.653 0 1 JFAF COc1cc([C@H]2c3cc4c(cc3[C@@H](OC(C)=O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC(C)=O 40690235 MSQBQZGJGPJCMT-YMPRXVIZSA-N 484.457 2.897 0 1 JFAF COc1ccc(Cn2c(=O)c3cc(OC(F)F)ccc3n(C3CCN(C=O)CC3)c2=O)cc1OC 43207157 XIORQKSWYPDOAR-UHFFFAOYSA-N 489.475 2.623 0 1 JFAF CCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)c3ccno3)ccc2OC[C@@H]1C 95691009 UHTLRATWDOHEGX-VWKPWSFCSA-N 472.542 2.670 0 1 JFAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccc(F)cc2)O1)NCCc1ccccc1 95885754 KJQMSRBGACWBAQ-VPBXCIAMSA-N 456.558 2.684 0 1 JFAF COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N[C@@H](C)c3ccccc3)O[C@@H](CO)[C@H]1O2 95902072 ALLGXHRZPBERLG-OBJXVINMSA-N 454.523 2.533 0 1 JFAF O=C(O)[C@H]1O[C@@H](Oc2c(O)c(-c3ccccc3)c3scnc3c2-c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O 103270997 XQEMVDKXSBBLLC-QDSRYJPQSA-N 495.509 2.607 0 1 JFAF CNC(=O)[C@@H]1NC2(CCNCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F 169700245 HVIFZQHAQKSDBI-GEQKSPFYSA-N 477.367 2.946 0 1 JFAF Cc1ccc([C@@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C2CCOCC2)o1 205441699 NIKNBUUQERIBKV-SFHVURJKSA-N 453.495 2.915 0 1 JFAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)c2cc(OC)ccc2OC)C1 299879309 KNJNWFAYBPTVQP-YFVAEKQCSA-N 450.576 2.627 0 1 JFAF CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)Cc1ccccc1OC 299886390 XCPRGDDTKPVOST-GMHONNGPSA-N 468.594 2.947 0 1 JFAF CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4cccc(O)c4[nH]3)cccc12 586936406 MWJZUNQGISLLIN-SFHVURJKSA-N 495.609 2.771 0 1 JFAF COc1cccc(N2N=C(C(N)=O)[C@]3(CC2=O)c2ccsc2CCN3Cc2ccco2)c1 962706464 LZMBYKCZQQCLSF-QHCPKHFHSA-N 450.520 2.882 0 1 JFAF CCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C(C)(C)[C@@]12N[C@H](C(=O)O)Cc1cccc(F)c12 962897429 CVHLFKXBFQHMKJ-KKAKJJSRSA-N 450.507 2.829 0 1 JFAF COC(=O)C[C@@H]1C(=O)N(CCc2ccccc2)C=C[C@]12NCCc1ccc(C(=O)N(C)C)cc12 962928041 GIIDFLBQXHXBHF-YIXXDRMTSA-N 461.562 2.507 0 1 JFAF C[C@@]1(O)COCCN(S(=O)(=O)c2cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc2F)C1 1857552248 ULBXQXYYNAPHRK-IBGZPJMESA-N 460.886 2.642 0 1 JFAF Cc1ccc(-n2nc(C(=O)N3CCN(C)CC3)nc2-c2ccc3c(c2)N(C2CC2)[C@H](C)C(=O)N3C)cc1 1857601877 LSTCQUNBWNVCHK-LJQANCHMSA-N 499.619 2.964 0 1 JFAF CC(C)(O)CC[C@H](O)[C@](C)(O)[C@@H]1CC[C@@]2(O)[C@@H]3CC[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C 2356683744 CVTLPWZPAROPRD-GGFHFMKASA-N 468.675 2.755 0 1 JFAF CC=C(C)C(=O)O[C@@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCC1=CN[C](N)C=C1 2356871664 DISWCXRMGZNKIP-RLWLMLJZSA-N 481.525 2.834 0 1 JFAF CCOC(=O)[C@]12Cc3cc(OC)ccc3[C@H]1N(CCC(=O)OC)C(=O)c1cc(OC)ccc12 95567666 HIUIGYMLAMCPQH-RDGATRHJSA-N 453.491 2.821 0 3 JFAF O=C(N[C@H]1CCCc2ccccc21)C1CCC(CNc2c(N3CCOCC3)c(=O)c2=O)CC1 101829778 REFPNOLYNOYTMP-XTXLOEGASA-N 451.567 2.531 0 3 JFAF aggregator CC(C)C[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(C)C 787112 NSXKLBRRCAEXPN-FPOVZHCZSA-N 479.021 2.622 0 1 JFAF Nc1nc(N2CCN3C[C@H](COc4cc5ccccc5cn4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12 13585842 VYFAKYCVMRPFBH-XLIONFOSSA-N 497.563 2.889 0 1 JFAF CC(C)OC(=O)[C@H]1[C@@H](OC(=O)c2ccc(I)cc2O)C[C@@H]2CC[C@H]1N2C 13779957 ZBVHUAVLYQHNQZ-JSQNDZKTSA-N 473.307 2.957 0 1 JFAF CCC(=O)N(c1ccccc1)C1(c2nc(C)c(C)s2)CCN(CCn2nnn(CC)c2=O)CC1 26571356 QBYNUKOGCRDITQ-UHFFFAOYSA-N 483.642 2.968 0 1 JFAF CCN1CCN(CCCCC(=O)N2CCN(CC(=O)Nc3cccc(C(F)(F)F)c3)CC2)CC1 28646736 DFZSTNCLMXZSHM-UHFFFAOYSA-N 483.579 2.596 0 1 JFAF COCCCN(C(C)=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 82172369 ZSSJICYTRJSUAC-NRFANRHFSA-N 459.587 2.916 0 1 JFAF CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N(C)C)c1cc(C)cnc1C 84724502 MSRDTQKWXIVGNV-GXIQQZJTSA-N 476.621 2.984 0 1 JFAF CCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@@H]1C 95686934 OLOVARLONDNZHC-WCJKSRRJSA-N 486.569 2.978 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cccc(C(F)(F)F)c2)OCc2cn(nn2)CCCC1=O 95810148 KWAFQNIHTBJTFB-KGVIQGDOSA-N 497.562 2.953 0 1 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)CCC(F)(F)F)ccc2O[C@@H]1CN(C)C 95847924 KUNCVPRJUHPEOE-SPYBWZPUSA-N 459.509 2.678 0 1 JFAF CCCNC(=O)N1CC2(CCN(C(=O)C3CCOCC3)CC2)c2c([nH]c3cc(OC)ccc23)[C@@H]1CO 95867511 NYIJTYQJVPDGQM-QFIPXVFZSA-N 498.624 2.932 0 1 JFAF O=S(=O)(N[C@@H]1CC[C@H](CCn2cc(-c3ccc(F)cc3)nn2)O[C@H]1CO)c1ccccc1F 95905491 PJULHSGMQWRVAA-QFUCXCTJSA-N 478.521 2.500 0 1 JFAF CCOC(=O)C1CCN(c2ccc(N3C[C@H](CNC(=O)c4ccc(C(=N)N)cc4)OC3=O)cc2)CC1 96271558 VSHDYIURCSRBBG-QFIPXVFZSA-N 493.564 2.505 0 1 JFAF COC1(O[C@H]2[C@H]3OC(C)(C)O[C@H]3[C@H](OC(=O)c3ccccc3)[C@@H]3OC(C)(C)O[C@H]23)CCOCC1 100033823 CRGDRWWSGOQHFP-HXIANDDZSA-N 478.538 2.804 0 1 JFAF Cc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(C[C@@H]3CCCO3)C(=O)[C@H]24)cc1 100994180 HWVATPMLJSQYEZ-MLXJKKSNSA-N 493.604 2.712 0 1 JFAF COc1ccccc1N1CCN(CCCCN2C(=O)C[C@H](NC(=O)C[C@@H]3C[C@@H]4CC[C@@H]3C4)C2=O)CC1 101048628 VDXRQLKUIDYFID-LUKWVAJMSA-N 496.652 2.667 0 1 JFAF 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C[C@@H](NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cnccn1)[C@@H](O)c1ccccc1 104561085 APKUWIFNJMIWMY-QOFIPBISSA-N 466.582 2.895 0 1 JFAF CCOc1ccc(-c2nc(-c3ccc(C4=CCN(CC(N)(CO)CO)CC4)cc3)no2)cc1OCC 114101635 AQRHEFWHYGYROC-UHFFFAOYSA-N 494.592 2.972 0 1 JFAF COc1ccc(-n2nccn2)c(C(=O)N2C[C@H]3CN(c4cnc5cc(F)c(F)cc5n4)C[C@@H]3C2)c1 116824895 YYURPPTZQOBAFO-HUUCEWRRSA-N 477.475 2.706 0 1 JFAF CCCN(CC1CC1)c1cc(C(=O)Nc2ccc(S(=O)(=O)CCCC(=O)O)cc2)ncn1 144378964 XQGOVILQRWHXBV-UHFFFAOYSA-N 460.556 2.994 0 1 JFAF Cc1ccnc2[nH]c([C@@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc12 586934819 FBTDFJFNJGCVMV-GOSISDBHSA-N 494.625 2.768 0 1 JFAF Cc1cncc2nc([C@@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c12 586938048 UGQVFMXBMNFCQI-GOSISDBHSA-N 494.625 2.768 0 1 JFAF Cn1ccnc1SCC(=O)Nc1cc(-c2nc3cccc(S(N)(=O)=O)c3[nH]2)ccc1Cl 586963311 GZULUJKUCQXBDA-UHFFFAOYSA-N 476.971 2.995 0 1 JFAF Cn1nc(C(=O)O)c(I)c1-c1nc2c(Br)ncc(F)c2[nH]1 587179650 FBFHXBBGMGDAIX-UHFFFAOYSA-N 466.008 2.563 0 1 JFAF 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CC[C@H](C)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)n1c(O)nc2ccccc2c1=O)C(=O)O 2356646283 WQEIPNVUCRYBFD-SZFUDVHCSA-N 462.506 2.983 0 1 JFAF COc1ccc([C@@H]2[C@H](C(=O)NC[C@@H]3CCCN4CCCC[C@@H]34)CC(=O)N2C)c(OC)c1OC 2356761783 BOIAYPLNLVSAMI-YNFBMLRVSA-N 459.587 2.613 0 1 JFAF OC[C@@H]1[C@H](O)C[C@@H](NC2CCOCC2)[C@@H]1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1 2356779267 PLXVZWZZOUBBIG-PLACYPQZSA-N 451.489 2.831 0 1 JFAF CC(=O)O[C@H]1C[C@@]2(O)[C@@H]3CC[C@H]4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@]2(C)[C@@H]1c1ccc(=O)oc1 2356815033 CNWMEPYBSNWPLG-DZFCKQLQSA-N 460.567 2.754 0 1 JFAF C#CCN(C)C(=O)C[C@@H]1c2nc(NC(=O)C3CCC3)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO 4222456 LASUNKTYOPSHRP-LDWUQXNOSA-N 473.639 2.779 0 1 JFAF biogenic CCc1ccc(N(C)S(=O)(=O)c2ccc3[nH]cc(C(=O)NC[C@H]4CCCO4)c(=O)c3c2)cc1 6181200 KARWPORGGGNNIJ-GOSISDBHSA-N 469.563 2.824 0 1 JFAF Cn1ncc(N)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O 13704609 OZDFESSMPXWZSP-INIZCTEOSA-N 461.305 2.762 0 1 JFAF CSCC[C@@H](NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(=O)Nc1ccccc1F 16042654 YUZDNKKDENIRFC-JTDSTZFVSA-N 458.559 2.877 0 1 JFAF biogenic NN[C@@H](N)c1ccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)cc1 19172645 XBDQMKXVCMQVJT-LOSJGSFVSA-N 495.649 2.553 0 1 JFAF CC(C)NCCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)NC12C[C@H]3C[C@H](CC(NCC(=O)O)(C3)C1)C2 29342094 NXGLEBXBWYBWMR-CZDDOEBCSA-N 494.677 2.930 0 1 JFAF N=C(N)COc1cccc(CN2C(=O)[C@@H]3CC=C[C@H](NC(=O)c4ccc(Cl)s4)[C@@H]3C2=O)c1 64512722 SGJNGLKABYQIIK-ZRGWGRIASA-N 472.954 2.576 0 1 JFAF CCCCOC(=O)COC(=O)[C@@H](C)NC(=O)c1csc(-c2cc(OC)cc(OC)c2)n1 82083848 XEZXACIXAJNVNY-CYBMUJFWSA-N 450.513 2.832 0 1 JFAF Cc1ccc(S(=O)(=O)N[C@@H]2C=C[C@@H](CC(=O)N3CCC(Cc4ccccc4)CC3)O[C@@H]2CO)cc1 95599795 BTASCBMIIFGVQJ-SKBVVQJISA-N 498.645 2.829 0 1 JFAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)C1CC1)[C@@H](C)CO2 95679728 NHAXYKHVBGCYMC-HYFFOGBASA-N 474.602 2.961 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CC2)Oc2cc(-c3ccccc3)ccc2S1(=O)=O 95702194 XOOCBYNBPMPXEZ-STSQHVNTSA-N 472.607 2.991 0 1 JFAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)c1ccc3c(c1)OCO3)O2 95703603 ZYIHGPSRKRIAIN-BJALJWROSA-N 481.549 2.836 0 1 JFAF CCC(=O)N(C)C[C@H]1Oc2cc(-c3ccccc3OC)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C 95709206 YOZXXSDCLYOUBN-PMAPCBKXSA-N 490.622 2.999 0 1 JFAF CC(=O)N(C)C[C@@H]1Oc2cc(-c3ccccc3C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 95710665 SBRSTLXPAMECHB-STSQHVNTSA-N 460.596 2.909 0 1 JFAF Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C)O2 95853992 YMEUZNCJQQZRFP-ZSDSOXJFSA-N 473.574 2.646 0 1 JFAF O=C(C[C@H]1C=C[C@@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1)N1CCC(Cc2ccccc2)CC1 95869045 ALYQGPHSYLUEOP-GPXOXTDOSA-N 484.618 2.521 0 1 JFAF CCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4cccs4)cc3C(=O)N2C)O1 95888308 BBGKBFSYDHBCRP-SZVBFZGTSA-N 457.552 2.907 0 1 JFAF CNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4cccc(F)c4)cc3C(=O)N2C)O1 95888618 JQIQBPQYHBYCGZ-YFVAEKQCSA-N 455.486 2.595 0 1 JFAF CN1C(=O)c2cc(NC(=O)NCc3ccccc3)ccc2OC[C@@H]2O[C@H](CC(=O)O)CC[C@H]21 95888935 BPHFAFJONBDTMP-DSKINZAPSA-N 453.495 2.864 0 1 JFAF Cc1ccc(S(=O)(=O)N[C@H]2C=C[C@@H](CC(=O)NCc3ccc(Cl)c(Cl)c3)O[C@H]2CO)cc1 95906062 VYXLFPBJZRLFMI-NDXORKPFSA-N 499.416 2.971 0 1 JFAF CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cccc(-c3ccnc(SCC(=O)O)n3)c2)CC1 95920453 GDMWXBCLWZAEKR-UHFFFAOYSA-N 494.595 2.562 0 1 JFAF COc1c(N2C[C@H]3[C@H](CN)[C@H]3C2)c(F)cc2c1N(c1ccc(F)cc1F)C[C@@H](C(=O)O)C2=O 101265192 BOMMVDNHKGTNMI-APIJFGDWSA-N 461.440 2.789 0 1 JFAF COC(=O)[C@@H](N[P@](=O)(Oc1cccc2ccccc12)O[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F)C(C)C 103146423 HCRHFMHLZBRHSL-HGOHVAQRSA-N 489.408 2.844 0 1 JFAF CC1(C)OC(=O)C=C[C@@]2(C)[C@H]1C[C@@H](O)[C@]1(C)[C@@H]2C(=O)C[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@@]321 103565487 UGVFDWKXHZQEJI-PRNYUIGRSA-N 470.518 2.895 0 1 JFAF biogenic,in-vitro O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccc(F)cc2)[C@H]1C(=O)c1cc2ccccc2o1 110505403 PCXBIPHJTWTSRQ-VXKWHMMOSA-N 450.466 2.856 0 1 JFAF CCOC(=O)N1CC(Cc2ccccc2)(c2cccc(OCCNS(=O)(=O)c3cnn(C)c3)c2)C1 114246922 YWLMXENJDAQZMT-UHFFFAOYSA-N 498.605 2.730 0 1 JFAF COc1ccc2c(c1)C[C@]1(C2)C[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O 136118981 RUECLLVDBCIZOB-YOELTNQESA-N 473.569 2.929 0 1 JFAF CN(C)c1nc(N2C[C@H]3CCN(C(=O)c4ccc(F)cc4-n4nccn4)C[C@H]32)cc(C(F)(F)F)n1 145540481 JHGJXSYUJSBXDY-CXAGYDPISA-N 490.465 2.632 0 1 JFAF CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@H]2CN2CCOCC2)n2c1COCC2)c1ccccc1 146094022 ZZLWRROKJPRAHK-JTHBVZDNSA-N 480.609 2.836 0 1 JFAF Cc1c(-c2ccc(OS(=O)(=O)O)cc2)[nH]c2ccc(OCCCOS(=O)(=O)O)cc12 169348621 FTWVJJSKULCBDU-UHFFFAOYSA-N 457.482 2.913 0 1 JFAF Nc1ncnc(N2CCN([C@@H](CN3CCC3)c3ccc4c(c3)CCCC4)CC2)c1-c1cn[nH]c1 219317183 GMQLYFYAIMCLAF-QHCPKHFHSA-N 458.614 2.897 0 1 JFAF Cn1ncc(NC(=O)c2csc(-c3c(F)cccc3CO)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1 221434166 PLUCRWWQLNGKFM-CPUCHLNUSA-N 463.510 2.944 0 1 JFAF CCOC(=O)[C@H](CCc1ccccc1)N(C)[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O 253693109 IPBPBZKYCUFDQW-TZYHBYERSA-N 452.551 2.909 0 1 JFAF Nc1ncnc2c1C(=O)N(c1ccc([C@H]3CC[C@H](CC(=O)N4CCOCC4)CC3)cc1)CCO2 261084938 CKKOEJVXTJCWGV-IYARVYRRSA-N 465.554 2.621 0 1 JFAF O=C(NN1CN(Cc2ccccc2)[C@H](Cc2ccccc2)C1=O)[C@H]1CC(=O)N(Cc2ccco2)C1 299806727 NTVHPDXYXPIQDJ-LADGPHEKSA-N 472.545 2.573 0 1 JFAF O=C(NC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3SC[C@@H]12)c1ccc(Cl)s1 299828269 UFIIHRKNTSGIDF-KBPBESRZSA-N 479.967 2.994 0 1 JFAF CCOC(=O)[C@@H]1[C@H](c2ccc(C)cc2)N[C@@H](c2ccc(C)cc2)[C@@H](C(=O)OCC)S1(=O)=O 653795651 NPPSMQZMRALFCW-CMOCDZPBSA-N 459.564 2.967 0 1 JFAF COc1cc(OC)nc(NCCn2cc(NC(=O)c3ncoc3-c3ccccc3F)cn2)n1 1772571728 XYTDMGGAIOQVPY-UHFFFAOYSA-N 453.434 2.849 0 1 JFAF C[C@H]1C[C@@H](C)C[C@H]2[C@H](C)Oc3c(-c4ccc(O[C@@H]5O[C@H](CO)[C@H](O)[C@@H]5O)cc4)cnc(O)c3[C@@H]12 2356728698 SGKUMWDVOMIFEH-LGGQALPYSA-N 471.550 2.819 0 1 JFAF O=C1NC[C@H](CCCCN2CCN(CCC3CCCCC3)C(=O)C2=O)N(CC2CCCCC2)C1=O 199203151 YNTXESMKPVPDIB-QHCPKHFHSA-N 488.673 2.705 0 3 JFAF N=C(N)N1CCC(OCC[C@H]2CCCCN2C(=O)[C@H](CC(=O)O)NC2CCCCCCC2)CC1 13473948 VCWGHXLLKIVRCN-IRLDBZIGSA-N 479.666 2.678 0 1 JFAF CSc1cccc(NC(=O)N[C@@H]2CCN3C(=O)[C@H](Cc4ccc(F)cc4)NC(=O)[C@H]3C2)c1 25203558 BGEWLTHMAXHTBX-YZGWKJHDSA-N 456.543 2.770 0 1 JFAF biogenic COC(=O)c1cc(NC(=O)CCCOc2cc3c(cc2OC)C(=O)N2CCC[C@H]2C=N3)cn1C 35033694 MBLFLCFZSMJRPI-INIZCTEOSA-N 468.510 2.939 0 1 JFAF Cc1c(OCCN2CCOCC2)cccc1N1CCN(Cc2ccc(F)cc2Cl)C(=O)C1=O 95565364 NNFHRXHJDJCFKB-UHFFFAOYSA-N 475.948 2.874 0 1 JFAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2cc(F)ccc2F)O1)NCc1ccc(F)cc1 95884885 GEZFYMMMWZCYFS-AWAHEQQVSA-N 478.511 2.920 0 1 JFAF CC1(C)C(N)=N[C@@]2(c3cc(NC(=O)c4ccc(Cl)cn4)ccc3F)CO[C@@H](CF)[C@H]2S1(=O)=O 217101146 JMJZBWONPXLNAL-CSODHUTKSA-N 498.939 2.623 0 1 JFAF NC(=O)c1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2CCO)CC1 219118552 OPMLKXQPQMIRGC-UHFFFAOYSA-N 493.465 2.555 0 1 JFAF O=C(OC[C@]1(O)[C@@H](O)[C@H](OC(=O)c2ccccc2)C=C[C@H]1OC(=O)c1ccccc1)c1ccccc1 229763770 UEYWXBQABUNMMN-QUIZSENMSA-N 488.492 2.956 0 1 JFAF C[C@@H]1CCC=C2C[C@@H]3OC(=O)[C@H](CN4CCN(Cc5ccc6c(c5)OCO6)CC4)[C@@H]3[C@@H](O)[C@]21C 504735935 OSFUKEIVCIPOJC-HNFOAJBQSA-N 468.594 2.818 0 1 JFAF biogenic COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(I)cc3[nH]2)[C@@H](C)O)cc1 586934677 ABTBMQOTXZLYSA-HWPZZCPQSA-N 487.319 2.577 0 1 JFAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@]2(C=C(CN3CCc4ccccc4C3)OCC2=O)N1 962978572 RYCCRVNMUXQSNE-NTKDMRAZSA-N 474.891 2.954 0 1 JFAF CN1CCc2cnn(C)c2[C@@]12C=C(CN1CCN(c3ccc(Cl)c(Cl)c3)CC1)OCC2=O 963954315 IZTRJIOHTLUTAD-QHCPKHFHSA-N 476.408 2.716 0 1 JFAF Cc1nc2c(OCc3c(F)cccc3F)cccn2c1C(=O)N[C@@](C)(CO)c1cncnc1 1772606145 SHENQLPOTMNISN-QHCPKHFHSA-N 453.449 2.927 0 1 JFAF COc1ccc([C@@H]2[C@@H](C(=O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN(C)C)cc1OC 2373533 UVMLDZXXJXRSSP-FCHUYYIVSA-N 450.491 2.963 0 1 JFAF CCc1cc(CC)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(C)c3ccccc32)n1 13561025 TVTJICVMTXUAKS-BVAGGSTKSA-N 460.534 2.943 0 1 JFAF CC(=O)N1CCN(c2nc(N3CCCC3)c3nc(Cl)c(NCc4ccccc4)nc3n2)CC1 13782036 IGVTVGRPCUNOAJ-UHFFFAOYSA-N 466.977 2.954 0 1 JFAF C[C@@H]1C[C@H]2[C@H]3CCC4=Cc5c(cnn5-c5ccncc5)C[C@@]4(C)[C@@H]3[C@@H](O)C[C@@]2(C)[C@@]1(O)C(=O)CO 27626929 QLVFVCHGFSLOFQ-MPSNGXFRSA-N 477.605 2.959 0 1 JFAF O=C(N[C@H](COCc1ccccc1)C(=O)N[C@@H]1CCCCNC1=O)c1csc(-c2ccccc2)n1 82074154 GZTALILJSBBQRJ-NHCUHLMSSA-N 492.601 2.910 0 1 JFAF CN(C)C(=O)CN1CCC(CNc2ccc3nnn(-c4cccc(OC(F)(F)F)c4)c3n2)CC1 82157220 MSEIOEZJVWEMBQ-UHFFFAOYSA-N 477.491 2.926 0 1 JFAF CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1C(C)C 82236060 ZQRBCQGQNXOOSC-GMAHTHKFSA-N 472.630 2.811 0 1 JFAF Cn1nc(C(F)(F)F)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@H]2CCO)cc1 84687244 PCGFWLCGJRXHOF-AWEZNQCLSA-N 460.478 2.617 0 1 JFAF CN(CC(=O)Nc1ccccc1C(=O)N1CCCC1)CS(=O)(=O)c1ccc(Br)cc1 89469088 PNSKSXOSYYYPJD-UHFFFAOYSA-N 494.411 2.987 0 1 JFAF O=C(O)CC[C@@H](NC(=O)c1cccc(NCc2ccc(/C=C3\SC(=O)NC3=O)cc2)c1)C(=O)O 95576093 JNUVUHJRDCALFB-RMFUMNGISA-N 483.502 2.670 0 1 JFAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)C1CC1)[C@H](C)CO2 95679732 NHAXYKHVBGCYMC-YVHKJVDXSA-N 474.602 2.961 0 1 JFAF O=C(C[C@H]1C=C[C@@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](CO)O1)NCc1ccccn1 95906733 JNYNPEHTTOYABC-QRVBRYPASA-N 464.444 2.613 0 1 JFAF O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3[C@H]4CC[C@H]3COC4)n2)cc1)Nc1cccnc1 101366772 LRPUTZBETOGWIQ-SFTDATJTSA-N 488.552 2.782 0 1 JFAF COc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCCN2CCN(C)CC2)c(OC)c1OC 104186666 OAWPUFQJHWDEOU-VWNXMTODSA-N 496.608 2.558 0 1 JFAF CCOC(=O)N[C@H]1Cc2ccc(OCCNS(=O)(=O)c3nccn3C)cc2[C@@H]1Cc1ccccc1 114193380 YNJQBLJISXTPMZ-GOTSBHOMSA-N 498.605 2.775 0 1 JFAF CN(C)C[C@H](Cc1ccccc1)c1cc(OCCNS(=O)(=O)c2cn(C)cn2)ccc1F 114735471 HQMRYTKVVGMYIS-IBGZPJMESA-N 460.575 2.804 0 1 JFAF O=S(=O)(CCO)NCCOc1ccc2c(c1)[C@@H](C1(c3ccc(Cl)cc3)CCC1)NCC2 114979192 DPSWMYZHSBERSV-QFIPXVFZSA-N 465.015 2.939 0 1 JFAF COc1cc(Cl)c(Cc2ccc3c(c2)OCCO3)cc1[C@@H]1O[C@H](SC)[C@@H](O)[C@H](O)[C@H]1O 142231710 CFQCSVAFMJYVNQ-LXHROKJGSA-N 468.955 2.554 0 1 JFAF C[C@H](Nc1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1)c1cc(Cl)ccc1F 145183976 NWXMQVRONXOAAB-JEHWNMSRSA-N 456.869 2.845 0 1 JFAF O=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1ccc(OCCF)cc1 207236174 VSUWKLBWQGLQNM-IRLDBZIGSA-N 477.577 2.685 0 1 JFAF CCOCc1c(-c2cc3cc(C)cc(OC)c3s2)c2c(N)ncnn2c1CNCC(N)=O 207342455 PIQRHUGIGRKALL-UHFFFAOYSA-N 454.556 2.622 0 1 JFAF COc1c(N2C[C@H]3CCCN[C@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(O)cc3)c12 253838025 ZYSIMNRZKULPEV-YJYMSZOUSA-N 453.470 2.730 0 1 JFAF CC(=O)O[C@@H](C)/C=C\C(=O)N[C@H]1CC[C@@H](CNC(=O)OC[C@@H]2C[C@]3(CO3)CC(C)(C)O2)CC1 299807040 MNUUVWZWRRVBLE-RKCCECMZSA-N 466.575 2.622 0 1 JFAF CCCc1nn(C)c2c(O)nc(-c3cc(S(=O)(=O)NCCCCCO)ccc3OCC)nc12 299864392 MJWJUYWBRMLRFL-UHFFFAOYSA-N 477.587 2.528 0 1 JFAF COc1ccc2c(c1)[C@@]1(CCO2)C[C@H]1c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 586917227 RQDUEBSDBAFZCP-RXFWQSSRSA-N 462.550 2.529 0 1 JFAF C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 586937974 HVTPVSFTXXATKI-GFCCVEGCSA-N 494.986 2.790 0 1 JFAF O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3cc4c(cc3[nH]2)OCCO4)c1 586943821 GNCFPTPCWPZRIA-UHFFFAOYSA-N 490.969 2.945 0 1 JFAF C[C@]12C[C@H](O)[C@H]3[C@@H](C[C@H](O)C4=Cc5nc6cccc7c6c(c5C[C@@]43C)CC7)[C@@H]1CC[C@]2(O)C(=O)CO 587215067 AAEFDQBWMDSJBH-CEXWLZDASA-N 489.612 2.750 0 1 JFAF COC(=O)[C@H]1CC(=O)[C@H](C(=O)OC)C[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587347568 FGPZKRMCKFVLTF-GGDAVEFXSA-N 456.422 2.570 0 1 JFAF C=C1NC(=O)C([C@@]2(C)c3cc(C(C)=O)ccc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)=C(C)N1 962632529 UFMKGNMNLPHERC-MHECFPHRSA-N 455.511 2.815 0 1 JFAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@]2(CN1CCNCC1)c1cnn(C)c1 963854022 LVWOZJMAPOXZJU-QFQXNSOFSA-N 483.613 2.514 0 1 JFAF C[C@@H](n1nnc2cc(Br)ccc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 1911581672 UJGVMXVIDZENJS-NSPYISDASA-N 477.269 2.573 0 1 JFAF COCCC(=O)NC[C@@H]1C=C(C)[C@H](CC(=O)N2CCN(C3=CC=C[CH]N3)CC2)C[C@@H]1C(C)C 2356855678 RQODUVTWHUYZQH-RJGXRXQPSA-N 457.639 2.691 0 1 JFAF CCOC(=O)[C@H]1[C@H]2COc3ccc(OC)cc3[C@@H]2N2C(=O)c3cc(OC)ccc3NC(=O)[C@@]12C 36387224 YWFDADNLZAOBHR-CCIIEHSASA-N 466.490 2.800 0 3 JFAF CC(C)(C(=O)N1CCC(CC(=O)O)CC1)[C@H](NC(=O)c1ccc(C(=N)N)cc1)c1ccc(O)cc1 13779874 HCIIRYDHVABZAK-JOCHJYFZSA-N 480.565 2.887 0 1 JFAF O=c1[nH]c2cc3cc(OCCCc4nnnn4C4CCN(C[C@@H]5CCCCO5)CC4)ccc3nc2[nH]1 13833437 UBHJOFFKKNLEFI-FQEVSTJZSA-N 492.584 2.609 0 1 JFAF COc1cc(C[C@@H](CO)[C@H](CO)Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC 14616722 WMXGWZMIXCNJLL-ROUUACIJSA-N 450.528 2.740 0 1 JFAF biogenic CN1CCN(c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)C1=O 27876320 KQDYMBSCZWIPMB-DEOSSOPVSA-N 495.605 2.620 0 1 JFAF COC(=O)[C@]12CN(C)C[C@](C(=O)OC)(C1=O)[C@@H](c1cccc(C)c1)N(C)[C@@H]2c1cccc(C)c1 28118235 AVWRCQVFTFTWCN-VLHNATBGSA-N 464.562 2.865 0 1 JFAF CN(CCCCc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1 40466845 IRGQJBWWKKLCJN-UHFFFAOYSA-N 453.630 2.927 0 1 JFAF O=C1O[C@@H](CNS(=O)(=O)c2ccc(Cl)cc2)CN1c1ccc(N2CCOCC2)c(F)c1 66123966 FDYHDLQIKWNRIL-INIZCTEOSA-N 469.922 2.619 0 1 JFAF COc1cc(OC)cc(-c2nc(C(=O)N3CCC[C@H](C(=O)OCCOCCN(C)C)C3)cs2)c1 82081543 QNSDKABTWGNNKI-KRWDZBQOSA-N 491.610 2.801 0 1 JFAF COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@@H](C)[C@@H](O)c3ccccc3)N(C(=O)c3cnccn3)C2)c1 82213836 ZHDRNHANZCTUPJ-JYQZRRITSA-N 490.560 2.523 0 1 JFAF COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)C1CCCC1)C[C@H](C)[C@@H](OC)CN(C)C2=O 95690568 ODEBYALMHVNZLV-IXFSTUDKSA-N 489.613 2.794 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CC2CC2)Oc2cc(-c3cccnc3)ccc2S1(=O)=O 95711284 PYDXFEAQXKGGQJ-STSQHVNTSA-N 487.622 2.776 0 1 JFAF CN1CCN(CCCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccsc2)CC1 104215665 ZXUSUYSLOCISED-GMAHTHKFSA-N 455.628 2.660 0 1 JFAF NS(=O)(=O)c1ccccc1NS(=O)(=O)CCc1ccc(OC(F)(F)C(F)F)cc1 149321608 SZRJALUZWCATBB-UHFFFAOYSA-N 456.439 2.555 0 1 JFAF C=CC(=O)Nc1cccc(-n2c(=O)n(CCOC)c3cnc(Nc4ccc(OC)nc4)nc32)c1 212116180 YFGVERKFVKNOIO-UHFFFAOYSA-N 461.482 2.500 0 1 JFAF Nc1ncc(-c2ccc(-c3ccc(C(F)(F)F)cc3S(=O)(=O)NCCO)cc2F)cn1 224728014 TZDKWCLJFLYWSA-UHFFFAOYSA-N 456.421 2.821 0 1 JFAF C[C@@H](Nc1cccc(Cl)c1)c1cc(C(=O)NCCN(C)C)cn2c(=O)cc(N3CCOCC3)nc12 299830503 WBDCRGAMBLRPBA-QGZVFWFLSA-N 499.015 2.649 0 1 JFAF CCCC[C@H](N)C(=O)Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1N 299864476 RJNOYRJGLPNURI-UWJYYQICSA-N 451.527 2.632 0 1 JFAF CC1(C)OC(=O)C[C@H](O)[C@@]2(C)[C@@H]1C[C@@H](O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321 299873125 PVTKYBGIYDEZSX-PDPJGDBJSA-N 474.550 2.911 0 1 JFAF Cn1ccnc1SCC(=O)Nc1cc(-c2nc3ccc(S(N)(=O)=O)cc3[nH]2)ccc1Cl 586964201 YKJBFEYGNISVMV-UHFFFAOYSA-N 476.971 2.995 0 1 JFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(S(=O)(=O)NCC(=O)O)cc2)N1 587839287 GIPQOSGLWVYOFN-YPMLDQLKSA-N 457.321 2.575 0 1 JFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(S(=O)(=O)NCC(=O)O)cc2)N1 587843007 XQQHPTQRTHXUKP-JEOXALJRSA-N 471.348 2.749 0 1 JFAF CNC1=C[C@]2(C(Cl)=NN1C)c1cc(C(C)=O)ccc1C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C 962634280 VIIKFSRVVURFRI-KSFYIVLOSA-N 462.934 2.889 0 1 JFAF COC(=O)C(=O)C[C@]1(c2c(C)nn(-c3ccccc3)c2C)NC[C@@H]2CC(=O)N(C)c3cccc1c32 963021445 HLFAWNZGHYBHSD-MYUZEXMDSA-N 472.545 2.918 0 1 JFAF CCOC(=O)C1([C@@]2(C)c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)CCC1 963731017 NRXMPJMRHKAYIK-AOJNWGRGSA-N 480.561 2.749 0 1 JFAF CC(C)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)N1CC[C@H](C(=O)O)C1 1772602053 XAKJOMCOYRMPIW-ZDUSSCGKSA-N 461.515 2.892 0 1 JFAF O=C(CCCCCc1ccccc1)OC[C@@H]1COCCOCCOCCOCCOCCO1 1772621005 LKLZJCRWANDEEI-DEOSSOPVSA-N 468.587 2.815 0 1 JFAF COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(=NCC4CCOCC4)[nH]c13)C(=O)N2C 1857576526 CFEZYWWEAAFYGB-UHFFFAOYSA-N 482.562 2.895 0 1 JFAF CC(C)(C)OC(=O)N1CCC(NC(=O)c2[nH]cnc2C(=O)N2CCc3ccccc3C2)CC1 36388155 JXIHVNIWACGBIU-UHFFFAOYSA-N 453.543 2.738 0 3 JFAF CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N1CC[C@H]2CCN(Cc3ccccc3)C[C@@H]21 199266499 HWYPOIWYBXPUDA-RSYZFUPGSA-N 462.638 2.820 0 3 JFAF COc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)c(OC)c1OC 4053224 PXBWWPCBUASLLY-LMNJBCLMSA-N 467.522 2.589 0 1 JFAF CCOP(=O)(CC(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)N[C@H](CO)[C@@H](C)CC)OCC 4500101 UERUXVBMIPSSTB-UVUJQTEASA-N 498.557 2.962 0 1 JFAF COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCCO)C(C)C)ccc1OC 14967538 QUBJGXKEBUBAFN-KAMZKSLDSA-N 496.689 2.918 0 1 JFAF C[C@H](Cc1ccccc1)Nc1nc(Sc2ccccc2)nc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 36272706 AJBOLQJJHZZFHE-PYCNGLPRSA-N 493.589 2.632 0 1 JFAF COc1cc2c(cc1OC)CN(CCn1ncc3c1nc(N)n1nc(-c4ccco4)nc31)[C@H](C)C2 38461399 CQSMMVCSCDSVCG-CQSZACIVSA-N 474.525 2.780 0 1 JFAF COc1ccc2cc(C(=O)NCCCCNC(=O)c3cc4ccc(OC)cc4oc3=O)c(=O)oc2c1 40567011 WTKLINDFPHNGIJ-UHFFFAOYSA-N 492.484 2.857 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2OC[C@H](C)NC[C@@H]1C 95680741 UZOWISUZGKSXEH-PBPSECFOSA-N 469.538 2.761 0 1 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cncnc3)cnc2O[C@H]1CN(C)Cc1ccccc1 95700942 ONUSHOGUXXBGPH-IECBHUPTSA-N 461.566 2.891 0 1 JFAF C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)NCCC)[C@H](C)CN([C@@H](C)CO)S2(=O)=O 95731424 BVEGZLWFKAUDHP-LGBRCTHBSA-N 453.605 2.540 0 1 JFAF O=C(C[C@@H]1C=C[C@H](NC(=O)CCN2CCCCC2)[C@H](CO)O1)NCc1ccc(Cl)c(Cl)c1 95908145 FPUISOVZIDCXHC-YYWHXJBOSA-N 484.424 2.676 0 1 JFAF CC1CN([C@H]2Cc3ccc(OCCNS(=O)(=O)c4cn(C)cn4)cc3[C@H]2Cc2ccccc2)C1 114195422 OMUNIDNULDRORK-RPBOFIJWSA-N 480.634 2.980 0 1 JFAF CCOC(=O)/C=C1\CC[C@H]2[C@@H]([C@@H](O)C(=O)[C@@H]3[C@]2(C)CC[C@H](OC(C)=O)[C@]3(C)C(=O)OC)[C@H]1C 200465951 DURQLFFCYOHEND-NEDIYLJJSA-N 464.555 2.609 0 1 JFAF C[C@H]1CNc2cc(-c3cc(-c4ccc(S(=O)(=O)NC5CC5)cc4)cnc3N)ccc2C(=O)N1 205107231 CKEQPTFKPJOWER-AWEZNQCLSA-N 463.563 2.982 0 1 JFAF CC1=C(N2CCC3(CCN(C(C)(C)[C@@H](O)c4ccc5c(c4C)COC5=O)CC3)C2=O)COC1=O 206848340 IJDQFDGTJJMNGX-NRFANRHFSA-N 468.550 2.623 0 1 JFAF COc1ccc(S(=O)(=O)c2ccc(CNC(=O)c3ccc4nccn4c3)nc2)cc1OC 223401964 OLLYTQHOAMRGOO-UHFFFAOYSA-N 452.492 2.509 0 1 JFAF CC(C)CCOc1nc(N2C[C@H]3[C@@H](C2)[C@@H]3C(=O)O)ccc1C(=O)N[C@H]1[C@H]2C[C@H]3C[C@@H]1C[C@@](O)(C3)C2 584904724 IXFGEDLOELTAGL-PDVWNGTASA-N 483.609 2.943 0 1 JFAF in-vitro CCCc1c(O)ccc2c1O[C@](C)(c1cccc(N(S(C)(=O)=O)S(C)(=O)=O)c1)CC2=O 587482880 FERPOTKUHRPIMX-NRFANRHFSA-N 467.565 2.951 0 1 JFAF COC(=O)C(=O)C[C@@]1(c2ccc(OC)c(OC)c2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962974692 LBNQTIDPYUFOIP-PEBXRYMYSA-N 483.851 2.610 0 1 JFAF C[C@H]1C[C@H]2CSC(=N)N[C@@]2(c2nc(NC(=O)c3cnc(OC[C@@H](C)F)cn3)cs2)CO1 1772617463 WFZJVMNFHPJIGJ-FAQIYOQMSA-N 466.564 2.814 0 1 JFAF O=c1cccc2n1C[C@H]1C[C@H]2CN(C[C@@H]2CN3CC[C@H]2C[C@@H]3CNC(=S)Nc2ccccc2)C1 2356286387 POXNWZSMAXSOAF-VZGLXOSZSA-N 477.678 2.964 0 1 JFAF C[C@@H]1CC=C[C@@H]2C(=O)[C@H](C)[C@H](C)[C@@H]3[C@H](Cc4ccccc4)NC(=O)[C@]23[C@@H](O)C=C[C@](C)(O)C1=O 2356731833 FAWYVFPVBYQAHD-LNSOPPDHSA-N 465.590 2.634 0 1 JFAF CC[C@@H](C)CCC(=O)O[C@@H]1[C@@H](OC(=O)CCC(C)C)[C@H](O)[C@H](OC(=O)CC(C)C)O[C@@H]1CO 2356836007 KWBWRZRXYOWOGQ-RJQJZZQGSA-N 474.591 2.740 0 1 JFAF C[C@H](C(=O)NCc1ccc2c(c1)OCO2)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 15955306 GZOFLJCYNZZJLV-DLUDVSRJSA-N 460.490 2.637 0 1 JFAF biogenic CS(=O)(=O)c1ccc(-c2cc(C(N)=O)c(N)c(-c3ccc(S(=O)(=O)N4CCCC4)cc3)c2)cc1 28703789 JQASIMVVUZRGTP-UHFFFAOYSA-N 499.614 2.890 0 1 JFAF CCOC(=O)CN1CCN(c2nc(NCc3ccc(OC)cc3)c3cc(OC)c(OC)cc3n2)CC1 82136478 KCQKHNXWRMFBJS-UHFFFAOYSA-N 495.580 2.953 0 1 JFAF CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CCSC 82167903 WYWUUWBRZAVHSR-YADHBBJMSA-N 490.670 2.518 0 1 JFAF COc1ccc(CCCC(=O)N2C[C@@H](OCCCc3ccccc3)C[C@@H]2C(=O)NCCO)cc1OC 82197550 SLPQULPAEWRHIC-BJKOFHAPSA-N 498.620 2.754 0 1 JFAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(Cc2cncnc2)C[C@@H]1C 95686927 LHWXHFFXRZHCFZ-XFAGBWLFSA-N 481.597 2.831 0 1 JFAF Cn1cnc(S(=O)(=O)N2CCCCN3[C@H](C2)[C@@H](c2ccc(-c4ccccc4)cc2)[C@@H]3CO)c1 95874130 GJBZMAULFKEDFQ-GIFXNVAJSA-N 466.607 2.701 0 1 JFAF CN1C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H]2O[C@@H](CC(=O)NC3CCCC3)CC[C@H]21 95888383 RDWMYXDJDPTFHZ-BKULYWANSA-N 499.608 2.881 0 1 JFAF O=C(C[C@H]1CC[C@H](NC(=O)Nc2ccc3c(c2)OCO3)[C@@H](CO)O1)NCc1ccc(Cl)cc1 95905825 LKIWLVFKNLANKL-LVCYWYKZSA-N 475.929 2.805 0 1 JFAF COc1cc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)ccc1NC(=O)CN1CCOCC1 101394064 OWQIHYNKDOPWGC-UHFFFAOYSA-N 479.533 2.576 0 1 JFAF COC1(OC)CN(c2ncc(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl 141778484 ZAVBNYFZECWAQQ-SNVBAGLBSA-N 463.343 2.782 0 1 JFAF CS(=O)(=O)c1ncc(C(=O)Nc2ccc(CCN3CCOCC3)cc2C2=CCCCC2)[nH]1 146924154 KVFZHPYKQFYOQF-UHFFFAOYSA-N 458.584 2.898 0 1 JFAF Cn1cnc(S(=O)(=O)N2C[C@H](c3ccc(F)cc3)[C@@H](Nc3cc(C(F)(F)F)ncn3)C2)c1 225913828 IFMKWVVOCUKZNP-CABCVRRESA-N 470.452 2.637 0 1 JFAF C[C@H]1[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)CC[C@@H](C)C(=O)[C@H](CO)CC=C[C@H]3[C@@H]2O[C@]12C 299807432 GLCQILWZXNNVNR-VMCRLTNYSA-N 481.589 2.603 0 1 JFAF CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1C 299878454 JCLNUXQOCUIVSA-SXWKCWPCSA-N 472.630 2.811 0 1 JFAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(Br)c(F)c3[nH]2)[C@H](C)O)cc1 586937232 LJKJOWOGHSKLAQ-BJOHPYRUSA-N 458.309 2.874 0 1 JFAF O=S(=O)(c1cc(Br)cc(-c2nc3ccc(O)cc3[nH]2)c1F)N1CCOCC1 587139271 FJPRJSVTORXBLV-UHFFFAOYSA-N 456.293 2.858 0 1 JFAF Cc1cccc(-n2c(N)c(NC(=O)c3c(C)c(O)c(C)c4c3OC(C)(C)C4)c(=O)n(C)c2=O)c1 653810885 MBKMLIIFMJXBMC-UHFFFAOYSA-N 464.522 2.715 0 1 JFAF CCOC(=O)C(Br)(Br)[C@@]1(C)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963471966 OFUAPMQCLXYCMV-BONVTDFDSA-N 465.138 2.564 0 1 JFAF C[C@H](O)Cn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NC[C@@H](C)O)cc21 1857610314 OPCGHXRMUVXXFU-MOPGFXCFSA-N 459.546 2.812 0 1 JFAF NS(=O)(=O)c1ccc(COc2ccc(CNC(=O)[C@@H]3CCC(=O)N3Cc3ccccc3)cc2)cc1 1911571404 OGRXLVJUXOORAU-DEOSSOPVSA-N 493.585 2.720 0 1 JFAF CO[C@@]12CC[C@@](C)(C=C3OC(=O)C(COc4cccc(C=O)c4)=C3[C@H](OC(C)=O)C[C@@]1(C)O)O2 2356518854 FSVDAXLTRBKUBC-HKTJVKLFSA-N 472.490 2.613 0 1 JFAF COC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4ccccc4OC)cc3C(=O)N2C)O1 95889277 QSNLQVHUKDLDQK-PERKRYKHSA-N 468.506 2.891 0 3 JFAF COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCc3ccccc3F)N(C(=O)c3cnccn3)C2)c1 784912 JGYRXCYWOFERLK-OFNKIYASSA-N 464.497 2.741 0 1 JFAF NC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2c1CCc1ccc(NC(=O)c3ccccc3)cc1-2 38455068 JKDMJTRLKVWYSP-UHFFFAOYSA-N 487.541 2.637 0 1 JFAF COCCN(CCN1CCN(c2ccc(F)cc2F)CC1)c1cc2nc(-c3ccco3)nn2c(N)n1 40914116 IBTJXZMYRPSUKB-UHFFFAOYSA-N 498.538 2.520 0 1 JFAF CC(=O)N1CCc2c(cc(Cl)c(C(=O)N[C@@H](CNC(=O)c3cccs3)C(=O)O)c2Cl)C1 58583652 YAILVWWASWJOIF-AWEZNQCLSA-N 484.361 2.573 0 1 JFAF CC(=O)N[C@@H](Cc1ccc(OS(=O)(=O)c2cccc3c(N(C)C)cccc23)cc1)C(=O)O 70718952 POIJJWHFGGBDKV-FQEVSTJZSA-N 456.520 2.805 0 1 JFAF O=C(NCc1ccccc1)c1cnc(N2CCN(C[C@@H]3CCCOC3)CC2)nc1NC1CC1 72115029 HVMJQIUPXKXGJP-FQEVSTJZSA-N 450.587 2.530 0 1 JFAF O=C(NCCCN1CCCC1)[C@H]1CCCN(C(=O)c2coc(-c3ccc4c(c3)OCO4)n2)C1 82081352 CIPMKZQVAKKRBR-SFHVURJKSA-N 454.527 2.525 0 1 JFAF CN(CC(=O)NC1CCN(Cc2ccccc2)CC1)C(=O)c1coc(-c2ccc3c(c2)OCO3)n1 82085704 XONMTAJHMOKPPX-UHFFFAOYSA-N 476.533 2.923 0 1 JFAF CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(Cl)cc1)C1CCCCC1 84726996 MNWPVYOXWIATDM-NDXORKPFSA-N 463.022 2.620 0 1 JFAF CCCN1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NS(=O)(=O)CC)ccc2OC[C@H]1C 95688640 IIWCVUJRFUKBIA-LZJOCLMNSA-N 455.621 2.664 0 1 JFAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@H]1CN(C)C(=O)C1CCC1 95701658 GTMJVRUIDSTABA-IXFSTUDKSA-N 487.622 2.776 0 1 JFAF CCCNC(=O)N1CC2(CCN(C(=O)C3CCOCC3)CC2)c2c([nH]c3cc(OC)ccc23)[C@H]1CO 95867510 NYIJTYQJVPDGQM-JOCHJYFZSA-N 498.624 2.932 0 1 JFAF Cn1cnc(S(=O)(=O)N2CCCCN3[C@@H](CO)[C@@H](c4ccc(-c5ccccc5)cc4)[C@@H]3C2)c1 95874135 GJBZMAULFKEDFQ-LSQMVHIFSA-N 466.607 2.701 0 1 JFAF CCNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4ccccc4)cc3C(=O)N2C)O1 95891929 NYOZZLGEOQLALK-VCOUNFBDSA-N 451.523 2.846 0 1 JFAF CCOc1cc(C(C)(C)C)ccc1C1=NCCN1C(=O)N1CCN(CCCS(C)(=O)=O)CC1 96916551 ZYZAKUFTLHXEHK-UHFFFAOYSA-N 478.659 2.617 0 1 JFAF C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1Nc1c(N)c(=O)c1=O 101090282 SVZACGGDLRYGPX-CQSZACIVSA-N 486.931 2.513 0 1 JFAF Cc1c(Cl)cccc1CNC(=O)[C@@H]1C[C@H](N)CN1C(=O)Nc1cn(C(N)=O)c2ccccc12 143984105 QQSSORCTMVVIJF-YWZLYKJASA-N 468.945 2.780 0 1 JFAF COc1cccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3C)N(C3CC3)C(=O)[C@H]24)c1 169300569 QTZCWHXTHJQDTO-WOEBVEJXSA-N 479.577 2.642 0 1 JFAF O[C@@](CN1CCC(n2cc(Cc3ccccc3)nn2)CC1)(Cn1cncn1)c1ccc(F)cc1F 169353825 NZFDNVJLXJEMTC-VWLOTQADSA-N 479.535 2.964 0 1 JFAF COc1cc(OC)cc(N(CCNS(C)(=O)=O)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204149370 YZRSMWKLOJZVAD-UHFFFAOYSA-N 482.566 2.735 0 1 JFAF Cc1ccc2nc(N3CCS(=O)(=O)c4ccc(F)cc4C3)cc(NCC3(N)COC3)c2c1 205502205 UXVORCYPZSSEFQ-UHFFFAOYSA-N 456.543 2.616 0 1 JFAF Cc1ccc(C(=O)N2CCOC[C@H]2Cc2cc(Cl)cc(-n3nccn3)c2)c(-n2nccn2)c1 205633088 LHHCFJSPYOKYPR-HXUWFJFHSA-N 463.929 2.894 0 1 JFAF C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cc(Br)c(Br)cc2[nH]1 586939892 TUUJBZJVIFQHDY-SSDOTTSWSA-N 463.155 2.861 0 1 JFAF COC(=O)C(=O)C[C@]1(c2c(C)nn(C)c2C)N[C@H](C)Cc2cc(Br)c(F)cc21 587758126 PQYLRKBCWLCNAE-SBKAZYGRSA-N 452.324 2.849 0 1 JFAF COC(=O)C1=C(OC)C(=O)OC12C=CC1(C=C2)N[C@H](C)Cc2cc(Br)c(F)cc21 587840499 YDHWQAXGACDJGV-JPTDQPFESA-N 464.287 2.813 0 1 JFAF COC(=O)[C@H]1C[C@]2(N[C@H](C(=O)O)Cc3cc(F)ccc32)c2cc(Br)ccc2O1 962900751 JJXSMVFAHMIJAZ-XAUMDUMWSA-N 450.260 2.755 0 1 JFAF C[C@]1(c2cc(Cl)cc(I)c2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963213314 HFXJCTMUWOGKQJ-DOXZYTNZSA-N 496.736 2.689 0 1 JFAF Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(NCCCN2CCN(Cc3ccccc3)CC2)nc1 1772653634 IIVFXRHGHZXJAH-UHFFFAOYSA-N 497.669 2.853 0 1 JFAF NS(=O)(=O)c1ccc(N2C(=O)C[C@H](C(=O)N3CCSCC3)[C@H]2c2ccc(Cl)cc2)cc1 1857542354 OXSANGDEICDQFL-AZUAARDMSA-N 480.011 2.657 0 1 JFAF C[C@H]1CN(c2nc(-c3c[nH]c(=N)cc3C(F)(F)F)nc(N3C[C@H](C)O[C@H](C)C3)n2)C[C@@H](C)O1 1857578419 NKGPFOGDCKHMHW-KPWCQOOUSA-N 467.496 2.592 0 1 JFAF N=c1[nH]c(-c2ccccc2OCc2ccc(S(=O)(=O)NCCN=c3ccc(N)c[nH]3)cc2)cs1 1857581447 BNWCYSLYRBKDIU-UHFFFAOYSA-N 496.618 2.591 0 1 JFAF Cn1cc(-c2ccc(O[C@@H]3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C3)c(C(N)=O)n2)cn1 1857754754 DEGILXGFBNYPQN-QGZVFWFLSA-N 489.454 2.702 0 1 JFAF CC1=CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@]12CC[C@](C)(CC(=O)O[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1O)O2 2356558290 SLPKODRFYLWMCT-BKXDVHHXSA-N 452.588 2.849 0 1 JFAF CC(=CC=C[C@H](O)[C@H](C)O)[C@H](O)[C@H](C)C(=O)O[C@@H]1C[C@H](C)C[C@@H]2C=C[C@H](C)[C@@](C)(C(=O)CCO)[C@@H]21 2356684832 ZGRACCPMOXYOKT-ZISWSVPGSA-N 492.653 2.965 0 1 JFAF COc1ccc(OC)c(S(=O)(=O)NC(=O)[C@@]2(C)CCN2C(=O)C2(c3ccc(Cl)cc3)CC2)c1 61905119 PSBITMXUMDOQDP-JOCHJYFZSA-N 492.981 2.885 0 3 JFAF COc1cccc(S(=O)(=O)Nc2ccc(C)c(CC(=O)NCc3ccc(C(=N)N)cc3)c2O)c1 28569516 DPEVDPDGUAGUHE-UHFFFAOYSA-N 482.562 2.653 0 1 JFAF COCCNC(=O)c1cnc(N)c2cc(-c3ccc(S(=O)(=O)NC(C)(C)C)cc3)sc12 73222693 PYAGKUPDMHSDNB-UHFFFAOYSA-N 462.597 2.999 0 1 JFAF CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CC(C)C 82235190 QHGHCCODLFAVBP-GOTSBHOMSA-N 472.630 2.893 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(C(=O)Cc2ccccn2)C[C@H]1C 95681027 UMAALUPBQRCOPL-QZTZHPFYSA-N 482.581 2.615 0 1 JFAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)C3CC3)ccc2O[C@H]1CN(C)Cc1ccncc1 95862450 QDSHHCHLIAQNJH-XFAGBWLFSA-N 466.582 2.782 0 1 JFAF O=S(=O)(c1ccccc1F)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4cncnc4)cc3)[C@@H]2C1 95875122 VAWNBAXFQKIPFB-JBRSBNLGSA-N 482.581 2.896 0 1 JFAF CN(C)C(=O)[C@H]1[C@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@@H]([C@@H]1CO)N2CCc1ccccc1 95879442 KXYBCNXLJRIMNG-ADXHGGABSA-N 457.574 2.810 0 1 JFAF CC(=O)N[C@@]1(C)CCCN(c2c(NC(=O)c3nc(-c4ncccc4F)sc3N)cnn2C)CC1 169699434 ILPLXWIBVVLSGN-QFIPXVFZSA-N 486.577 2.797 0 1 JFAF COc1ccc(Cn2c(=O)n3ncnc3c3c4c(sc32)CN(CC2CCOCC2)CC4)cc1 210725834 BQOIGGMSKKKZRK-UHFFFAOYSA-N 465.579 2.947 0 1 JFAF CC(C)(NS(=O)(=O)c1ccccc1F)C(=O)NC1[C@H]2CC3C[C@H]1CC(CC(=O)O)(C3)C2 473132123 QVJVPTGVXWMFSE-JFDPBRROSA-N 452.548 2.668 0 1 JFAF CCN(CC)c1ccc(-c2nn(C(=O)[C@@H](C)N3CCOCC3)c(=O)c3ccccc23)c(O)c1 587666598 DRGASGPAICKBBK-QGZVFWFLSA-N 450.539 2.976 0 1 JFAF C[C@H]1CN(c2cccc3nc(-c4nc(-c5cccc(C(=O)N(C)C)c5)cnc4N)n(C)c23)CCN1 653851522 DHFSWODVDVUGGC-INIZCTEOSA-N 470.581 2.779 0 1 JFAF CC(=O)c1nn(CC(=O)N2[C@H](C(=O)NC[C@@H]3CCCCC3(C)C)C[C@H]3C[C@H]32)c2cnccc12 1772621462 XXEBQABDJXYUFM-BWPNAZKDSA-N 451.571 2.956 0 1 JFAF O=C1CC[C@@H](N2Cc3c(SCc4ccc(CN5CCOCC5)cc4)cccc3C2=O)C(=O)N1 1857562326 UYPHQYKJFHYPMY-OAQYLSRUSA-N 465.575 2.572 0 1 JFAF CC=C1CN2[C@@H](CO)C[C@@]34C(=Nc5ccccc53)[C@@]2(C)C[C@@]1(C)[C@]4(COC(C)=O)C(=O)OC 2356713339 FZRGCLFEXHCUSV-XVUMDKAKSA-N 452.551 2.928 0 1 JFAF C[C@@H](OC1=CC2=C3C=CNc4c3n(c(=O)c3ccccc43)[C]2C=C1)C(=O)NCCCN1CCOCC1 2356875816 UWSOGDSFWWLDFY-GOSISDBHSA-N 485.564 2.785 0 1 JFAF CC(C)/N=c1\c(O)c(O)\c1=N/[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O 25998721 LLXZTCHRDVMXTL-RGSASCSGSA-N 491.331 2.833 0 1 JFAF N=C(N)c1cccc(C(=O)N[C@@H](C(=O)NCC2CCC(CN)CC2)c2ccc(Cl)cc2)c1 27851501 HSSKOPSTGQLICB-CPAJTMIGSA-N 455.990 2.976 0 1 JFAF C[C@H]1C(c2cn3cnc(C(=O)c4cnc5ccccc5c4)c3s2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 28641609 IKPHMUIUMIOPLC-DXFKNONWSA-N 488.525 2.828 0 1 JFAF CNCCCOc1cc(F)c(C2=C(N[C@H](C)C(F)(F)F)N3N=CN[C@@H]3N=C2Cl)c(F)c1 40577103 PAFFBOHROMYKSI-VVVCHXIZSA-N 466.842 2.945 0 1 JFAF CN(CCCC(=O)NCCO)C(=O)c1ccc2c(c1)c1c(n2C)CC[C@@H](C2CCOCC2)C1 59047988 OOZZVLXSPKRQAW-LJQANCHMSA-N 455.599 2.671 0 1 JFAF O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1)N1CCS(=O)(=O)CC1 72177078 LFLPETLMAIHEHG-WZONZLPQSA-N 490.585 2.897 0 1 JFAF CCCC[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1ccc(CN)cc1)C(=O)CO 82061143 KSPDXKATXDKYHS-DQEYMECFSA-N 475.589 2.876 0 1 JFAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(C)=O)CC31CN(C(=O)Nc2ccccc2F)C1 95793862 FUEKNFTXOVIIEY-HXUWFJFHSA-N 452.486 2.997 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc3c(c2)OCO3)Oc2c(cccc2N(C)C)C1=O 95846683 MTQIGCHWPBYMPN-NXMSCROESA-N 469.582 2.833 0 1 JFAF O=C(C[C@@H]1C=C[C@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1)N1CCC(Cc2ccccc2)CC1 95869097 ALYQGPHSYLUEOP-HVCNVCAESA-N 484.618 2.521 0 1 JFAF N#Cc1cccn1CC[C@H](NS(=O)(=O)c1cccc2[nH]ccc12)C(=O)N1CCCCCC1 115825348 FSSYBJXSLVWVER-NRFANRHFSA-N 453.568 2.981 0 1 JFAF CN(C)c1nc(N2C[C@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@H]32)cc(C(F)(F)F)n1 145596143 COQAGPWIRBBDQU-CXAGYDPISA-N 490.465 2.632 0 1 JFAF CN1CCN(c2nccn3c(-c4ccnc(N[C@H](CN)c5cccc(Cl)c5)n4)cnc23)CC1 169701263 MQNQQDGDRBRGKE-LJQANCHMSA-N 463.977 2.703 0 1 JFAF Cc1ccc(-n2nc(C3CCN(S(C)(=O)=O)CC3)cc2NC(=O)c2cnn3cccnc23)cc1 204757232 ZZZGNHFUKUBLNW-UHFFFAOYSA-N 479.566 2.615 0 1 JFAF CN1CCN(c2ccc(C(=O)Nc3sc(=Nc4cccc5ncccc45)[nH]c3C(N)=O)cc2)CC1 473165200 QZNOLCMYTBAYCH-UHFFFAOYSA-N 487.589 2.960 0 1 JFAF COc1ccc(NS(=O)(=O)c2ccc3nc(CCc4ccc(S(N)(=O)=O)cc4)[nH]c3c2)cc1 586930473 UKKZWTFLNMANIJ-UHFFFAOYSA-N 486.575 2.805 0 1 JFAF Cn1nc(C(=O)O)c(I)c1-c1nc2c(O)c(Br)ccc2[nH]1 587180449 RBCSWAWIOBHDCF-UHFFFAOYSA-N 463.029 2.734 0 1 JFAF NCCCNCCCCNCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccccc1 1857554724 NBNDFLJNAYAZMD-DEOSSOPVSA-N 459.679 2.570 0 1 JFAF CC(=C[C@H](O)[C@@H]1OC(=O)C=C1C)CC[C@H]1[C@@]2(C)CCC[C@@](C)(C(=O)O)[C@H]2[C@@H](O)C[C@@]1(C)O 2356638584 KBTVDHNXHONKLZ-PTHOPTINSA-N 450.572 2.975 0 1 JFAF CC[C@H](C)[C@H]1NC(C)(C)NC(=O)[C@H](Cc2c[nH]c3cc(I)ccc23)NC1=O 2356701249 ZMPRZZMCSIVQNO-MZPVMMEZSA-N 482.366 2.670 0 1 JFAF O=C(NCC(=O)N(C[C@@H]1CCCO1)[C@H](C(=O)NC1CCCC1)c1ccc(F)cc1)c1ccco1 4388735 DAOSYXRDGZSNHW-REWPJTCUSA-N 471.529 2.956 0 3 JFAF COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)c(OC)c1 4080633 JHFSUWWCKWUVNO-SFLYRZDNSA-N 480.565 2.647 0 1 JFAF CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O 13755594 HIOKMBIPVXDPOQ-SFTDATJTSA-N 450.539 2.817 0 1 JFAF CCC(C)(C)[C@@H](NC1=NS(=O)(=O)N=C1Nc1cccc(C(=O)N(C)C)c1O)c1ccco1 29037909 SSBIYBNARHHMGE-KRWDZBQOSA-N 461.544 2.921 0 1 JFAF COc1cccc(-c2nnnn2[C@@H]2CO[C@@H]3[C@@H](NC(=O)Nc4cccc(C(F)(F)F)c4)CO[C@@H]32)c1 36365332 XCEXCKHEADBWHM-WJFTUGDTSA-N 490.442 2.897 0 1 JFAF biogenic COc1ccc(N2N=C(S(C)(=O)=O)[C@H]3CCN(c4ccc(C5(CN(C)C)CC5)cc4)C(=O)[C@@H]32)cc1 40392956 JCWCHQSJMSXHAQ-XZOQPEGZSA-N 496.633 2.888 0 1 JFAF O=C(Nc1ccnn1-c1ccccc1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@H]2C1 72179246 TWMLIINATAHGQX-QHAWAJNXSA-N 456.506 2.909 0 1 JFAF Cc1cccc2cc(Cn3nc(C#C[C@@H](C)O)c4c(N)ncnc43)n(-c3ccccc3O)c(=O)c12 88345985 NMDJSKSXBHJZIM-MRXNPFEDSA-N 466.501 2.507 0 1 JFAF CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(c2cccnn2)C3)cc1 95578569 FAUUWGBRPQXEOZ-KRWDZBQOSA-N 474.569 2.863 0 1 JFAF CC(=O)N(C)C[C@@H]1Oc2cc(-c3ccccc3C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C 95710652 SBRSTLXPAMECHB-BSRJHKFKSA-N 460.596 2.909 0 1 JFAF O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccccn1 95797986 DGHOIRZUDSMRNI-ASASOQJESA-N 480.565 2.847 0 1 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc4c(c3)OCO4)ccc2O[C@H]1CN(C)C 95861525 UMGWAKLEIJOCML-LNPFQXMTSA-N 484.553 2.841 0 1 JFAF CC(C)NC(=O)NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(-c3ccccc3)cc2)[C@H](CO)O1 95906738 OYEADQWYXXGUDV-WWNPGLIZSA-N 475.611 2.638 0 1 JFAF COC(=O)[C@H]1[C@H]2C=C[C@@]3(OC(=O)c4ccccc4)CO[C@H](O[C@@H]1OC(=O)c1ccccc1)[C@@H]23 238749776 LQOYHUBKXOAQQQ-XFTWCUONSA-N 450.443 2.743 0 1 JFAF CC(=O)O[C@H]1C[C@@]2(O)[C@@H](CC[C@]3(C)[C@H](c4ccc(=O)oc4)CC[C@]23O)[C@@]2(C)CC[C@H](O)C=C12 254079248 SOJXCEWHLPYBAF-RKGOXUCRSA-N 458.551 2.819 0 1 JFAF COc1cc2c3c(c1)O[C@]1(c4ccccc4C(=O)c4c1ccc(S(=O)(=O)O)c4N)[C@@H](C2)C3=O 587448891 MPJDZDYUZBLUMS-FYSMJZIKSA-N 463.467 2.760 0 1 JFAF COC(=O)[C@@H]1N(C)S(=O)(=O)c2ccccc2[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587848110 ZPSAZDPFKGEUIA-SLIIYKDFSA-N 483.359 2.542 0 1 JFAF COc1cc2ncnc(-n3[nH]c(-c4ccccn4)nc3=N)c2cc1OCCCNC(=O)OC(C)C 653693424 IJHWUYUPCVHLDZ-UHFFFAOYSA-N 478.513 2.597 0 1 JFAF O=C1C[C@H](c2ccc(C(F)(F)F)cc2)C[C@]2(C1)c1[nH]cnc1C[C@H]1C(=O)N3CCC[C@H]3C(=O)N12 963225988 WUJHMSZIUHPCEI-BCJZVPSXSA-N 472.467 2.919 0 1 JFAF COC(=O)CCNC(=O)[C@H]1CC[C@H](CNC(=O)c2cc(Br)c(Br)[nH]2)CC1 1772570890 OFQCXUCDEDCALQ-XYPYZODXSA-N 493.196 2.755 0 1 JFAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2cnc(C(F)(F)F)cn2)C[C@@H]1c1ccc(F)s1 1772640014 KDIMSQMEFBXWHX-CYBMUJFWSA-N 492.520 2.911 0 1 JFAF O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc2c(s1)CCN(C(=O)c1ccco1)C2 1857542606 WBXKCNCOQQMIRE-FQEVSTJZSA-N 465.575 2.689 0 1 JFAF C[C@@H]1CN(c2ccc(Nc3ncc4c(n3)n(C3CCCC3)c(=O)c3nncn34)cc2)C[C@@H](C)N1 1857604402 AHAVSIZJWJQDNC-HZPDHXFCSA-N 459.558 2.880 0 1 JFAF CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(OC)cc1)N[C@]21CCCN(Cc2ccc(F)cc2)C1=O 61921208 HSKBJCYGLHKUJW-PIXQIBFHSA-N 465.525 2.661 0 3 JFAF CCCCO[C@H]1C[C@@H](C(=O)NCc2ccccc2N)N(C(=O)CCNC(=O)OCc2ccccc2)C1 4229521 WUBNYTXCQGDKMA-UPVQGACJSA-N 496.608 2.988 0 1 JFAF COC(=O)C1=C(OC)c2cc3c(cc2[C@H](c2cc(OC)c(OC)c(OC)c2)[C@@H]1C(=O)OC)OCO3 5811050 YCRWNWSWFXIUND-PMACEKPBSA-N 486.473 2.906 0 1 JFAF CC[C@@H](C(=O)NCCc1ccc(S(N)(=O)=O)cc1)n1nc(C)c2sc3ccccc3c2c1=O 9289289 PCLUSTSRJOQOPD-SFHVURJKSA-N 484.603 2.877 0 1 JFAF CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3ccc(NS(C)(=O)=O)cc3[nH]2)CC1 13827421 MNBKLKMYYXAKHM-UHFFFAOYSA-N 456.572 2.717 0 1 JFAF CC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)Nc3cccc(C(F)(F)F)c3)ccc21 20233033 VUVMWLFYZZCSMG-UHFFFAOYSA-N 455.458 2.922 0 1 JFAF Cn1cc(C(=O)N2CCc3ccccc32)c(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc21 20240256 BKUADGQAHLCGNF-UHFFFAOYSA-N 451.548 2.916 0 1 JFAF CCCCCCc1noc([C@H](CC)NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(C)=O)n1 26472194 VRJQJTCJJWTVOT-OALUTQOASA-N 496.501 2.979 0 1 JFAF N=C(N)c1cccc(C(=O)N[C@H](C(=O)NCC2CCC(CN)CC2)c2ccc(Cl)cc2)c1 27851494 HSSKOPSTGQLICB-BUNACBEFSA-N 455.990 2.976 0 1 JFAF COc1cccc(-n2c(=O)n(CC3CCCCC3)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F 28109945 LBNPEUXZMBXEEI-IBGZPJMESA-N 468.529 2.589 0 1 JFAF COCCNC(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)CSC)nc3[C@H](C)[C@H]2[C@@H]1O 33683725 HVBGXWNWUYOCJK-QUXBUQOQSA-N 469.673 2.896 0 1 JFAF biogenic CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3nccc(C(F)(F)F)n3)CC2)(C(C)C)C1 35953254 YJGRIVQJUHTIGN-KCESLBEFSA-N 499.578 2.732 0 1 JFAF O=C(N[C@H]1C=C[C@@H](O)CC1)OC[C@H]1CN(c2ccc(N3CCSCC3)c(F)c2)C(=O)O1 45357038 UAFIPWXTSXGJMW-USXIJHARSA-N 451.520 2.510 0 1 JFAF O=C1CSc2nnc(-c3ccc(S(=O)(=O)c4ccc(Br)cc4)cc3)n2N1 53230169 LYHBJPWHOCPRKV-UHFFFAOYSA-N 451.327 2.716 0 1 JFAF O[C@@H]1CS[C@@H](Cn2cnc3c(NCc4cccc(Br)c4)nc(Cl)nc32)[C@@H]1O 64417165 IQJGNSRTDWXVEA-MBNYWOFBSA-N 470.780 2.692 0 1 JFAF CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2ccccc2)n1)C(=O)OCCCCN(C)C 82071186 HWYHPLJPULONAA-LJQANCHMSA-N 478.640 2.620 0 1 JFAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)CC)[C@H](C)CO2 95690767 WKMZWDZZZDEYCM-LZJOCLMNSA-N 462.591 2.961 0 1 JFAF CC(=O)N(C)C[C@H]1Oc2cc(-c3cccc(F)c3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C 95709347 XVUWICWNYSBNHB-XCGNWRKASA-N 464.559 2.740 0 1 JFAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N[C@@H](C)c3ccccc3)[C@@H]2N1Cc1cncnc1 95880608 NPRCHFUDKAZVTQ-RJEWXYFYSA-N 485.588 2.713 0 1 JFAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccncc2)O1)NCc1ccccc1Cl 95886440 ICFOLWILIFHXGX-PRTQVNTJSA-N 459.974 2.551 0 1 JFAF COCCOc1ncccc1[C@@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2noc(C)n2)cc1 169695293 OMKACVRXRXJLOW-WOJBJXKFSA-N 478.505 2.964 0 1 JFAF CC(C)(CO)n1cc(C(=O)c2cncc(NC(=O)Cc3ncc(Cl)cc3F)c2)c2cnc(N)nc21 169708065 CLNXVCUPWCGDQU-UHFFFAOYSA-N 497.918 2.736 0 1 JFAF CC(=O)O[C@]12C=C(C)[C@H]([C@@H]3C(=O)N(CCCCN4CCN(c5ccccn5)CC4)C(=O)[C@H]31)[C@H](C)C2 253665851 IDQWWSHQGMFFLA-ZDLOCFOUSA-N 480.609 2.503 0 1 JFAF CO[C@]1(C)CCN(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)CC[C@H]1N 261083692 CEFGOJVGEBWJJZ-IVZQSRNASA-N 491.568 2.989 0 1 JFAF Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)N(C[C@@H]2CCCO2)c2ccc(C(=O)O)c(O)c2)c(C)c1 299820504 BONZQKNLPONANU-IBGZPJMESA-N 490.578 2.848 0 1 JFAF Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)C(C)(F)F)CC2)c1F 299827517 GCORBEQESKBQPR-UHFFFAOYSA-N 474.461 2.540 0 1 JFAF CC(C)(NS(=O)(=O)c1ccc(C(C)(C)C)cc1)C(=O)NC1[C@H]2CC3C[C@H]1CC(C(N)=O)(C3)C2 473084616 STOPKWGTHPWQGU-IGUBAZNJSA-N 475.655 2.837 0 1 JFAF CCC(=O)C[C@]1(C2CC2)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21 963706696 XIGMUTLTJAXHQA-JCYRPKCISA-N 450.535 2.693 0 1 JFAF CS(=O)(=O)N1CCc2[nH]nc(C(=O)N3CCC(c4cccc(F)c4C(F)(F)F)CC3)c2C1 1772603209 HNGOJYLRHLPAME-UHFFFAOYSA-N 474.480 2.905 0 1 JFAF Cc1cc(O)c2c(c1)[C@H](C[C@@H]1OC[C@H](OC(=O)c3ccccc3)[C@H](O)[C@@H]1O)c1cccc(O)c1C2=O 2356332560 HQLGEJWTJQYJJK-XNWHHBOTSA-N 490.508 2.819 0 1 JFAF COc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCC3)Cc3cccs3)n2)cc1OC 4409424 NFOCYIBLHYMXLN-UHFFFAOYSA-N 484.582 2.506 0 3 JFAF COc1ccccc1Cn1[nH]nc2c(=O)nc(C3CCN(C(=O)c4ccc(F)cc4)CC3)nc1-2 104191984 ZLEMOLYBSSYRFK-UHFFFAOYSA-N 462.485 2.682 0 3 JFAF COc1ccccc1N1CCN(C(=O)c2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@H](C5)[C@H]4C3=O)c2)CC1 9490076 RNIBURLHTLBLFJ-LYWNTADJSA-N 457.530 2.969 0 1 JFAF N=C(N)c1ccc(N2CCC3(CCN(C(=O)C[C@H](CC(=O)O)c4ccccc4)CC3)C2=O)cc1 13560386 FSXBNSIKAWONDX-HXUWFJFHSA-N 462.550 2.965 0 1 JFAF O=C1C(=O)N(Cc2ccnc(F)c2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21 13676490 RYWKNTKVPRMYNJ-KRWDZBQOSA-N 481.505 2.792 0 1 JFAF CN(C(=O)[C@H](Cc1ccc([C@H](N)NN)cc1)NS(=O)(=O)c1cccc2ccccc12)C1CCCC1 19172690 JKLSJABVUZINTP-UKILVPOCSA-N 495.649 2.551 0 1 JFAF O=C1[C@@H](NS(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1CCNc1ccncc1 25981585 PXTAXAVPXXOCQS-INIZCTEOSA-N 450.973 2.941 0 1 JFAF N=C(N)c1cccc(-n2ccnc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1 27714909 SQLDOTAYSBIWSA-UHFFFAOYSA-N 460.519 2.723 0 1 JFAF CCc1cc(C(C)=O)c(O)cc1OCc1nccc(C(=O)Nc2nc(CC(=O)O)cs2)n1 29242387 SONLNIOKPHWDCR-UHFFFAOYSA-N 456.480 2.862 0 1 JFAF O=C1NC(=O)[C@](CN2Cc3ccc(F)cc3C2=O)(c2ccc(-c3c[nH]c(=O)c(Cl)c3)cc2)N1 34662589 HAVNLPXQZUUFQA-QHCPKHFHSA-N 466.856 2.525 0 1 JFAF C[C@H](NC(=O)c1ccc(O)c(-c2ccc(Cl)c(Cl)c2)c1)C(=O)NCCN1CCOCC1 45187079 MIIFIRXHROCCFR-AWEZNQCLSA-N 466.365 2.933 0 1 JFAF CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1C 82164966 VIIQPRPAHSCBHH-RBBKRZOGSA-N 472.630 2.874 0 1 JFAF O=C(NC[C@H](O)c1ccccc1)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1 82196956 KTOKMBMRTUXRQT-CAOCKLPOSA-N 474.561 2.559 0 1 JFAF COc1ccccc1CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(C)=O)cc3C(=O)N2C)O1 95600221 CDMIQKDMUFILMN-LEEZEASISA-N 481.549 2.741 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3C)ccc2OC[C@@H](C)NC[C@@H]1C 95689373 ZDHXOKWVDFHFNO-NJNPRVFISA-N 475.611 2.889 0 1 JFAF O=C1N(CCCCN2CCN(c3cncc(Cl)n3)CC2)C(=O)C23[C@H]4C=C[C@@H](C4)C12[C@H]1C=C[C@H]3C1 101185626 NFLURQICJMPUGK-SAWRSXKCSA-N 480.012 2.786 0 1 JFAF CS(=O)(=O)c1ccc(Oc2cccn3nc(Nc4cnn(CCN5CCCC5)c4)nc23)cc1 144233252 VFMMGCYNGABEAU-UHFFFAOYSA-N 467.555 2.961 0 1 JFAF CC[C@@H]1CN(C(=O)CC(F)(F)F)CC[C@H]1Nc1c(C(N)=O)cnn2cc(-c3cnn(C)c3)cc12 261087066 CSWQAXHAVSQGGL-CXAGYDPISA-N 477.491 2.825 0 1 JFAF Cc1cc2[nH]c([C@@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)nc2c(C)n1 586938625 WZLFXDLKSANSHX-OAHLLOKOSA-N 456.977 2.682 0 1 JFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2ccccc2N(Cc2ccccc2)C(=O)[C@@H]1C(=O)NCC(=O)O 587398884 IYNDFVUVIZVVEF-CUBQBAPOSA-N 499.523 2.802 0 1 JFAF Cc1ccc(C)c([C@]2([C@H]3CCCC[C@H]3C(=O)O)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)c1 963208281 SJFLHTOHWIYNLV-LVPRBECZSA-N 476.577 2.919 0 1 JFAF C=CC(=O)NC[C@H]1CCNc2c(C(N)=O)c(-c3ccc(OCc4ccccc4)c(OC)c3)nn21 1772569775 HFURBJVLBSPUAC-GOSISDBHSA-N 461.522 2.896 0 1 JFAF CN1CCN(c2ccc(S(=O)(=O)NC[C@H]3CC[C@H](C(=O)Nc4cccnc4)CC3)cc2)CC1 1857548503 ALKVWNUCKPFXOV-MXVIHJGJSA-N 471.627 2.557 0 1 JFAF C/C=C/Cn1cc(-c2ccc(C(=O)N3CCC(C(N)=O)CC3)c(Cl)c2)n2cncc2c1=O 1857583321 PBEXWSURRYAPIV-NSCUHMNNSA-N 453.930 2.730 0 1 JFAF CC1(C)CC[C@@]2(C1)[C@@H](O)C1=CC[C@@H]3[C@]4(C)C[C@H](O)C(=O)C(CO)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O 2356751110 JHBHOQUCYCPBDF-IAMRINMJSA-N 490.681 2.988 0 1 JFAF CCOC(=O)c1ccc(NC(=O)c2[nH]cnc2C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1 15952257 GLLXDUDRFKHOTG-UHFFFAOYSA-N 471.514 2.532 0 3 JFAF CCOC(=O)[C@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)CN(Cc3ccc(OC)cc3)C(=O)[C@@]12C 36389000 QCSAIYDVKRMSLL-UODYQJQCSA-N 494.544 2.576 0 3 JFAF O=C(C[C@@H]1C/C=C\CCC(=O)O[C@H](c2ccccc2)CNC1=O)N[C@H](CO)Cc1ccccc1 61948597 SQMVQEIRHYPBTH-QVOALPAMSA-N 464.562 2.853 0 3 JFAF CC(=O)OC[C@]12[C@H](CCC(=O)[C@@]1(O)CCl)[C@@]1(C[C@H](c3ccoc3)OC1=O)[C@@H](C)C[C@H]2OC(C)=O 1580383 HGRPKRPLVRKNRF-GVGPSIEJSA-N 496.940 2.724 0 1 JFAF biogenic O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@@H]1Oc1ccccc1)OCc1ccccc1 13486970 NGAUZCRIRRLFOO-SGIRGMQISA-N 459.502 2.544 0 1 JFAF CC(C)C[C@H](NC(=O)COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C(=O)N[C@H]1CC(=O)O[C@@H]1O 13819268 XYCUMHUELFVFMY-HOMSTEKHSA-N 498.620 2.814 0 1 JFAF CC[C@H](C)[C@@H](NC(=O)CNC(=O)COc1ccc2c(-c3ccc(OC)cc3)cc(=O)oc2c1)C(=O)O 15956565 LQKWEGDBQPZZOO-ODCWNRFASA-N 496.516 2.579 0 1 JFAF biogenic CC(C)c1csc(CCc2ccn3c(=O)c(/C=C/C(=O)O)c(N4CCOCC4)nc3c2)n1 27546653 GHOSTUJAIVKHKU-GQCTYLIASA-N 454.552 2.994 0 1 JFAF CC[C@@H]1CCCCN1CCNC(=O)c1ccc2c(=O)n(Cc3ccc(F)cc3)c(=O)[nH]c2c1 28639891 SGQUHSDPVZWISJ-HXUWFJFHSA-N 452.530 2.872 0 1 JFAF CN(C)CCCNC(=O)c1cccc(C(=O)Nc2ccc(NC(=O)CCCN(C)C)cc2)c1 29248312 FJEOANGJELQXDY-UHFFFAOYSA-N 453.587 2.901 0 1 JFAF CC(=O)N1CCC2(CC1)C[C@@H](NC[C@@H]1CCCO1)c1cc(C(=O)NC[C@H]3CCCO3)ccc1O2 82182326 HXLQYCDQVNOXRE-QZNHQXDQSA-N 471.598 2.569 0 1 JFAF COc1ccc(CCCC(=O)N2C[C@@H](OCC3CCCCC3)C[C@@H]2C(=O)NCCO)cc1OC 82210911 LIXVJFQPCFQZKK-FCHUYYIVSA-N 476.614 2.701 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C(=O)Cc2ccccn2)C[C@H]1C 95693697 CZFNYPFIGBHAGJ-QZTZHPFYSA-N 482.581 2.615 0 1 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccncc3)cnc2O[C@H]1CN(C)Cc1cccnc1 95702890 DQWKEBQNCVRTTC-IECBHUPTSA-N 461.566 2.891 0 1 JFAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)Cc1ccncc1 95716366 QTVDYZWJFOSBLS-QINHECLXSA-N 498.443 2.745 0 1 JFAF Cc1nc(-c2cn3c(n2)-c2ccc(-c4cnn(C5CN(CCO)C5)c4)cc2OCC3)n(C(C)C)n1 96270819 XUJGAWJCUSXSNC-UHFFFAOYSA-N 474.569 2.803 0 1 JFAF N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)C3CCCC3)CC2)C1 118802870 HPACOSDHEUMMSF-UHFFFAOYSA-N 458.570 2.927 0 1 JFAF NC(=O)n1cc(NC(=O)N2C[C@H](CO)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc21 148459229 CDUMWNCBEQIRGC-YJYMSZOUSA-N 487.919 2.892 0 1 JFAF COC(=O)[C@@]12CN(C)C[C@](C(=O)OC)(C1=O)[C@@H](c1cccc(C)c1)N(C)[C@@H]2c1cccc(C)c1 169345833 AVWRCQVFTFTWCN-IKAXQFJBSA-N 464.562 2.865 0 1 JFAF COC1CCC2(CC1)Cc1ccc(Br)cc1[C@]21N=C(N)N(CC(C)(C)O)C1=O 213055794 JSGJFFJENPMRRB-KUTOWUBSSA-N 450.377 2.704 0 1 JFAF CO[C@H]1CO[C@H](c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)CC[C@@H]1N 221343276 ZUQMFIJENVDQFJ-QEJZJMRPSA-N 478.525 2.850 0 1 JFAF O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2C[C@H](O)[C@@H](O)C2)c(-c2cncnc2)c1 224440836 INMCQZXOLSELDJ-ROUUACIJSA-N 477.855 2.501 0 1 JFAF CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1C 299888111 ZXACALWMOPEFEE-JTAQYXEDSA-N 472.630 2.811 0 1 JFAF CS(=O)(=O)/C=C\c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 586925342 GYDWLHNZXGCPRI-NTMALXAHSA-N 464.486 2.501 0 1 JFAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3C[C@@H]4CC(F)(F)[C@H]4C3)n2)cc1OC(F)F 653671283 NEXYDZGOWLJGRG-XUXIUFHCSA-N 466.439 2.791 0 1 JFAF CC=C1CN(C)CC[C@@]23C(=O)C[C@H]1[C@H](COC(C)=O)[C@@H]2N(C(C)=O)c1cc(OC)c(OC)cc13 2356764855 QTMNTGZWQMAJMN-XOSANVASSA-N 470.566 2.727 0 1 JFAF CC(=O)O[C@H]1C[C@@]2(O)[C@@H]3CC[C@H]4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1c1ccc(=O)oc1 2356815035 CNWMEPYBSNWPLG-POHCJVQWSA-N 460.567 2.754 0 1 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(Br)cnc2O[C@H]1CN(C)Cc1cccnc1 61921803 CNDBXNGNOXPHBO-CLCXKQKWSA-N 463.376 2.591 0 3 JFAF COc1ccc(NC(=O)[C@@H](NS(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)C(C)C)c(OC)c1 8600374 KGGLPVTZGXVEDO-QFIPXVFZSA-N 475.567 2.920 0 1 JFAF CN(CCO)C(=O)CCOc1ccccc1CNC[C@H](O)c1cc(Br)cs1 14966987 CYMBXGNSMUOGBA-INIZCTEOSA-N 457.390 2.553 0 1 JFAF COc1ccccc1N1CCN(c2ncnc3sc(C(=O)N4CCN(C)CC4)c(C)c23)CC1 23212071 MTIVNTBTARLRDT-UHFFFAOYSA-N 466.611 2.723 0 1 JFAF CCCCNC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)Cc1cc(OC)ccc1C)C(C)C 26726869 KBSJWAVDWKXGHA-PLXFJCCSSA-N 491.673 2.885 0 1 JFAF Cn1cc(-c2cccc(O)c2)cc(NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)c1=O 29128646 NQHIKOUEIKTYET-UHFFFAOYSA-N 460.494 2.665 0 1 JFAF COc1cc(Nc2ncc3ccn(-c4ccccc4C(=O)NCCN)c3n2)cc(OC)c1OC 40763367 KINPTQYSJFXHIG-UHFFFAOYSA-N 462.510 2.878 0 1 JFAF NC(=O)C1(N2CCC(n3c(=O)c(N4C[C@H]5CNC[C@@H]5C4)nc4ccccc43)CC2)CCCCCCC1 59111240 FCFVNOSRINIULQ-NHCUHLMSSA-N 492.668 2.657 0 1 JFAF C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)N1CCn2c(nc3cc(Cl)ccc32)C1)C(=O)O 71329134 CBZOKXRPUYLLBY-DYHNYNMBSA-N 460.943 2.597 0 1 JFAF CC1(C)C[C@@H](NCCCN2CCCC2=O)c2cc(C(=O)NCCCN3CCCC3=O)ccc2O1 82174382 BADZDVXHMYJUCT-OAQYLSRUSA-N 470.614 2.633 0 1 JFAF CN(C)C(=O)C1CCN(c2nc(-c3cc(F)c(Cl)cc3F)nc3c2CS(=O)(=O)C3)CC1 95577331 AHDLBQCSXWLNPI-UHFFFAOYSA-N 470.929 2.808 0 1 JFAF O=C(N[C@@H]1CC[C@@H](CCn2cc(-c3ccccc3F)nn2)O[C@H]1CO)c1ccc2c(c1)OCO2 95677561 RQZDEGSLOUOYBH-QUZZAMIASA-N 468.485 2.542 0 1 JFAF CNC[C@@H]1Oc2ccc(NC(=O)Cc3cn(C)c4ccccc34)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C 95855858 HWLKGEICWASWGJ-MVYHEMRASA-N 492.620 2.728 0 1 JFAF O=C(C[C@H]1C[C@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccc2c(c1)OCO2 95899602 QMCTVSBWWAXRIG-DJKZJWHWSA-N 494.544 2.855 0 1 JFAF O=C(C[C@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@@H](CO)O1)NC1CCCCC1 95899702 SKPVLLBPTIBHRK-RIPRBREISA-N 472.582 2.885 0 1 JFAF COC(=O)[C@]12CC3=CC[C@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]4[C@@H]3Cc3ccccc3[C@@H]1CNC2=O 100022407 CBGOQGMNZODPOT-YUTVUOKDSA-N 470.525 2.758 0 1 JFAF C[C@H]1CN(c2ncc(C(=O)NC3[C@@H]4CC5C[C@@H]3CC(O)(C5)C4)c([C@H]3CCCO3)n2)C[C@@H](C)O1 103247116 NXWVVBLDHYPTTK-QQQUNALZSA-N 456.587 2.611 0 1 JFAF C[C@H](NC(=O)c1cnn2ccc(N3[C@@H](CO)CC[C@@H]3c3cncc(F)c3)nc12)C(F)(F)F 169704278 AROVXDKGPGGRBP-SGIREYDYSA-N 452.412 2.646 0 1 JFAF COc1ccccc1C(=O)OC1CCN(C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1 201997822 DLYGCGAFUMLSPW-DEOSSOPVSA-N 472.492 2.774 0 1 JFAF COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc(Cc3ccc(F)cc3F)cc21 205480886 YUAYQROLLICMPM-OXQOHEQNSA-N 458.553 2.884 0 1 JFAF OC[C@H]1O[C@@H](c2cc(Cc3ccc(OC4CCCC4)cc3)c(Cl)c3c2CCO3)[C@H](O)[C@@H](O)[C@@H]1O 206069136 PDPLRBMLGYWOER-TXKDOCKMSA-N 490.980 2.702 0 1 JFAF CCCC[C@H](NC(=O)[C@H](CC(C)C)N[P@](=O)(O)CNC(=O)OCc1ccccc1)C(=O)O 299844660 OQXKTCJRFKXWNO-ROUUACIJSA-N 471.491 2.820 0 1 JFAF O=S(=O)(O)c1ccc2nc(-c3cc(S(=O)(=O)NC4CC4)ccc3Br)[nH]c2c1 586951473 OURPOHKKVWXXRZ-UHFFFAOYSA-N 472.342 2.680 0 1 JFAF CCN(CC)c1ccc(-c2nn(C(=O)Cn3cc(C(=O)OC)cn3)c(=O)c3ccccc23)c(O)c1 587668070 YKALOWAMDBDOHI-UHFFFAOYSA-N 475.505 2.939 0 1 JFAF COC(=O)N1CCC(CN2C[C@H]3[C@H](CNC(=O)c4nc(C(C)C)n5ccccc45)[C@H]3C2)CC1 653780339 BSCSBDJBDPHGLX-OWZKRDHZSA-N 453.587 2.844 0 1 JFAF COc1cc(CN(CCN)[C@@H](C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O 1772633603 FFEKTSZFAILVCR-SFHVURJKSA-N 467.566 2.680 0 1 JFAF Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(C(=O)O[C@H](C(=O)NCc1ccccc1)c1no[n+]([O-])c1C)O2 1857758724 QKYUJPISBLRHRU-OZXSUGGESA-N 495.532 2.932 0 1 JFAF COc1cc(O)c(C(=O)OCC2=C[C@@H]3CC(C)(C)[C@H](O)[C@@H]3[C@]3(C)C[C@H](O)[C@]23O)c(C)c1Cl 2356722301 CJNLXKYQKWFRHQ-HCUAHXRQSA-N 466.958 2.985 0 1 JFAF O=C1Nc2ccc(-c3ccc4c(c3)OCO4)cc2C(=O)N2CC[C@@H](NS(=O)(=O)c3cccs3)[C@@H]12 25180718 DRMAGKGDLVOKHL-UTKZUKDTSA-N 497.554 2.658 0 1 JFAF biogenic CN(CCc1ccc(O)c2[nH]c(=O)sc12)CCN(C)C(=O)CCOCCc1ccccc1 26965219 XQAMTRGICPPPJO-UHFFFAOYSA-N 457.596 2.877 0 1 JFAF CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)[C@H](C)OC)C(C)(C)c1ccccc1 28367713 AEVAFENWZXZTAS-VJESDIAUSA-N 475.630 2.586 0 1 JFAF CN(CCN1CCN(c2ccc(F)cc2F)CC1)c1cc2nc(-c3ccco3)nn2c(N)n1 28383225 AYDUITGMILRLFK-UHFFFAOYSA-N 454.485 2.503 0 1 JFAF C[C@@H]1CC[C@@]2(OC1)O[C@H]1[C@H](O)[C@H]3[C@@H]4[C@H](O)C=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2CO 73167882 PRVXZHXLVYLFPP-BSFCFYQBSA-N 462.627 2.628 0 1 JFAF COc1cc(OC)cc(-c2nc(C(=O)N[C@H](C(=O)OCCOCCN(C)C)C(C)C)cs2)c1 82082586 MTUHMRAZTSGNQJ-FQEVSTJZSA-N 479.599 2.703 0 1 JFAF CC[C@@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)C=C(C)C)CC3 82201425 NDJOFBITQSNQSV-MRXNPFEDSA-N 465.554 2.998 0 1 JFAF O=c1c(NCc2ccc(O)cc2)c2n(c(=O)n1Cc1ccncc1)C[C@H](Cc1ccccc1)N2 82205069 UHJBJDFDXKLLGR-NRFANRHFSA-N 455.518 2.808 0 1 JFAF Cc1nc(NCc2cccnc2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1 84596748 KEZNVJPKFYINLQ-JKMAKKBCSA-N 478.578 2.583 0 1 JFAF CC[C@@H](CO)Nc1ncc(Cl)c(N2CCN(C(=O)N[C@H](CO)c3cccc(Cl)c3)CC2)n1 89469465 NNCSMMSKQOVRDI-FUHWJXTLSA-N 483.400 2.531 0 1 JFAF O=C(C[C@@H]1C=C[C@H](NC(=O)c2cccnc2)[C@H](CO)O1)NCc1ccc(Cl)c(Cl)c1 95676343 NAYAIYZQZRPBRZ-SNRMKQJTSA-N 450.322 2.509 0 1 JFAF O=S(=O)(c1ccc(F)cc1)N1CCCCN2[C@@H](CO)[C@H](c3ccc(-c4cncnc4)cc3)[C@@H]2C1 95877267 RKMNLHXHBJLNPW-CCDWMCETSA-N 482.581 2.896 0 1 JFAF CN(C)C(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]2N1Cc1ccccc1F 95880213 JYVWLMSCBPIXKU-MHOPESGUSA-N 461.537 2.906 0 1 JFAF CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cccc(S(N)(=O)=O)c5)cc34)cn2)CC1 96274063 NBRYBRMEKHOPAM-UHFFFAOYSA-N 480.550 2.771 0 1 JFAF CCc1ccnc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H]4CCCN4C[C@@H]2C)C3(C)C)c1 114185369 XONRYUFBHLRERW-RDJZCZTQSA-N 451.575 2.959 0 1 JFAF Cn1cnc(S(=O)(=O)NCCOc2cc3c(cc2F)C[C@H](N2CCC2)[C@@H]3Cc2ccccc2)c1 114200246 OBOUDLIOARIIAI-GGAORHGYSA-N 484.597 2.873 0 1 JFAF Cn1cc(-c2cc(S(C)(=O)=O)ccc2Oc2ccc(CC(N)=O)cc2)c2cc[nH]c2c1=O 146786230 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2.657 0 1 JFAF CC(=O)NC1CCN(S(=O)(=O)c2ccccc2-c2ccc(-c3cnc(N)cn3)c(F)c2)CC1 212141048 NTGHFAYQELJLPV-UHFFFAOYSA-N 469.542 2.821 0 1 JFAF Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)O[C@@H](C)CF)CC2)c1F 299824520 BKEOSKPDNQWDSX-LBPRGKRZSA-N 486.497 2.853 0 1 JFAF CN(C)c1cccc2c(S(=O)(=O)NCc3nc4ccc(S(=O)(=O)O)cc4[nH]3)cccc12 586942997 UQYIQJQNYZYLMW-UHFFFAOYSA-N 460.537 2.507 0 1 JFAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2sc(Cl)cc2S(=O)(=O)N[C@@H]1C(=O)OC 587493987 VKSNVZOVLVMNGD-VQIMIIECSA-N 471.940 2.754 0 1 JFAF COC(=O)[C@@H]1CN(Cc2ccccn2)C(=O)[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587761516 PMNRAZZEAMHUNH-SAZGQGMLSA-N 462.319 2.544 0 1 JFAF CC(C)(C)OC(=O)N1CCN(C[C@]2(C)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)CC1 962975704 YGKXHCWIPANTCS-VFNWGFHPSA-N 459.921 2.985 0 1 JFAF COc1c(F)c(F)cc2c1N(C1CC1)C=C(C(=O)O)[C@@]21N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963506183 FWGHBBMBJVMCCE-XDHUDOTRSA-N 472.444 2.781 0 1 JFAF Cc1cc([C@H]2CN(Cc3c(C)cccc3F)C[C@@H]2N(C)C)ccc1C(=O)NCCN1CCN(C)CC1 1772575567 DXJISALKSIPVFU-IAPPQJPRSA-N 495.687 2.949 0 1 JFAF CC[C@@H](C)c1nc2c(CCCNC(=N)N)nc(-c3c[nH]c4ccccc34)cn2c1OS(=O)(=O)O 2356806227 VPQYPSQTVRUBGP-CYBMUJFWSA-N 485.570 2.988 0 1 JFAF CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)NC[C@H]2COc3ccccc3O2)C[C@@H]1C 4035600 SIBRQXJGJMWOEK-LRDDRELGSA-N 481.368 2.865 0 3 JFAF O=C(c1nc2c(s1)CNCC2)N1CCN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1 13584083 NHCVBSOYAMJMIB-UHFFFAOYSA-N 477.011 2.742 0 1 JFAF COC(=O)C1(CNC(=O)c2cc(OC)cc(OC)c2)CCN(Cc2cccc(OC)c2)CC1 72123370 VZGTZGJZKSGJBF-UHFFFAOYSA-N 456.539 2.898 0 1 JFAF CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(Br)cc2)C1)C(C)(C)C 82152482 WXJRCVBUKYXHLD-FFZOFVMBSA-N 481.479 2.711 0 1 JFAF CCCCO[C@H]1C[C@@H](C(=O)NCc2ccccc2Br)N(C(=O)c2cnccn2)C1 82198911 BVDSLTVJWRPPQL-LPHOPBHVSA-N 461.360 2.955 0 1 JFAF O=C(NCC[C@@H]1CC[C@H](NC(=O)C2CCOCC2)[C@@H](CO)O1)c1cc(Cl)cc(Cl)c1 95677932 BBKVVMQWFBDXMC-GBESFXJTSA-N 459.370 2.565 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(Cc2cncnc2)C[C@@H]1C 95691004 SADWOVYOXJOVIV-LLJLJFOGSA-N 481.597 2.831 0 1 JFAF COc1ccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)C2CC2)O3)cc1 95702267 YKKCWBDMFDRSEO-QQMNAOGKSA-N 467.566 2.846 0 1 JFAF O=C(NC1CCC1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@@H]2N1Cc1ccccn1 95881702 GFQXIANWUUUKJA-LJCOXQHRSA-N 488.563 2.882 0 1 JFAF CN1C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H]2O[C@H](CC(=O)NC3CCCC3)CC[C@H]21 95888384 RDWMYXDJDPTFHZ-FJIJXJHWSA-N 499.608 2.881 0 1 JFAF O=C(Cc1ccncc1)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCCCC3)O[C@H](CO)[C@@H]1O2 95899782 QRDWTOVRRDLBLQ-UAHYIAQRSA-N 465.550 2.660 0 1 JFAF O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccncc1 95900961 RDOSCOXXMIXCDB-YWWGLXIYSA-N 451.523 2.521 0 1 JFAF CC(C)c1cc(CNc2nc(Nc3cc(C4CC4)n[nH]3)cc(N3CCN(CCO)CC3)n2)on1 117121290 ZDDHJYZFESUFKR-UHFFFAOYSA-N 467.578 2.659 0 1 JFAF C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(C(F)(F)C4CCC4)cc32)[C@@H](CN2CCCC2=O)CN1 219035491 DBKVIBHYJAQLIJ-YLJYHZDGSA-N 489.611 2.882 0 1 JFAF CO[C@@H]1COCC[C@@H]1N[C@@H]1C[C@@H]2O[C@H](C)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1 261099450 GATFFFRNBBRWOP-WXVLGQOJSA-N 483.531 2.705 0 1 JFAF Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3cc(N)c(N)cc3[nH]2)cc1 586952799 LZOUFFPGOSWGLU-SFHVURJKSA-N 460.560 2.580 0 1 JFAF CC(C)(C)OC(=O)N[C@]1(c2nc3ccc(S(N)(=O)=O)cc3[nH]2)[C@H]2CCCO[C@@H]2C1(C)C 587238322 CCLKLOPDMLIFNB-PCMMCCAGSA-N 450.561 2.765 0 1 JFAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)c4cccnc4Cl)CC3)cc21 653687678 YFPGPJWFJFJKRB-UHFFFAOYSA-N 458.877 2.870 0 1 JFAF CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1ccncc1 653777879 NXIOYMQAEWUCPW-XJABCFGWSA-N 469.586 2.986 0 1 JFAF O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2[C@@H](c2nccn2CC(F)(F)F)N1 963667316 MZTIRRJOQQVZJI-UFYCRDLUSA-N 488.466 2.567 0 1 JFAF CC[C@H](C)[C@@H]1NCCCCCCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C1=O 1772657173 FEXYGSIUWVGOJH-RLBLXZPPSA-N 458.647 2.645 0 1 JFAF Oc1ncc(F)c(N(Cc2ccc(F)cc2)C[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)n1 1857758448 XDHZOSURBXOBDN-JOCHJYFZSA-N 474.418 2.925 0 1 JFAF CC(C)[C@@H](O)CC[C@H](C)[C@@H]1C[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356509915 GMHJKHUMUUXXMX-PPLMMGJUSA-N 468.675 2.611 0 1 JFAF C[C@@H](C=C[C@@H](C)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@](C)(O)CO 2356675423 VAALKQOZZRQIEK-BEVZQFOSSA-N 480.686 2.634 0 1 JFAF O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc2c(c1)OCCO2)NCc1ccco1 4355661 HFFBXUKEJBJYEY-UHFFFAOYSA-N 470.507 2.576 0 3 JFAF COc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)N2CC[C@H](NC(C)=O)C2)c(OC)c1OC 767106 YYFSNVCFTPMLPE-WEYGHZABSA-N 467.522 2.541 0 1 JFAF Cc1nnnn1C(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)=C(c1ccc(F)cc1)c1ccc(F)cc1 13888340 JEUHSCHPIVRSFO-ANMDKAQQSA-N 456.449 2.819 0 1 JFAF CN(C)c1ccc(-c2ccnc(N[C@@H]3CO[C@@H]4[C@@H](NCc5cccc(C#N)c5)CO[C@@H]34)n2)cc1 25435431 SMEWJYIPSLQHEV-LIONHTAISA-N 456.550 2.818 0 1 JFAF biogenic COc1ccc(NS(=O)(=O)c2ccc(I)cc2)cc1N1CCNCC1 28466025 MWNFFPVWBIUIPM-UHFFFAOYSA-N 473.336 2.510 0 1 JFAF CCC1(CC)C(=O)N([C@H]2OC(=O)N(Cc3ccccc3)C2=O)[C@@H]1S(=O)(=O)c1ccccc1 28469262 OWWLGACMVPSQJF-PZJWPPBQSA-N 456.520 2.940 0 1 JFAF O=C(NC[C@@H](O)c1ccccc1)c1ccc(N2CCC3(CC2)C[C@H](O)c2ccccc2O3)nn1 45347521 CVZDYMNIISAMCT-FCHUYYIVSA-N 460.534 2.795 0 1 JFAF CCN[C@H]1CN(c2nc(N3CCc4ccccc4C3)nc(N3CCc4ccccc4C3)n2)CCO1 58494151 DXBLBRQFZRPGTN-XMMPIXPASA-N 471.609 2.769 0 1 JFAF NCCN(CCO)CCOC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 82074782 YBQXARKWDMEQLJ-UHFFFAOYSA-N 455.355 2.789 0 1 JFAF C=C1C=C(C(=O)OCC)Oc2cc3c(c(OCC[N+]4=CC=C5N=CC=C54)c21)C[C@@H](C(C)(C)O)O3 85595053 LVYPZAVDAUJGQC-QFIPXVFZSA-N 463.510 2.942 0 1 JFAF biogenic,in-vitro N[C@@H](CCCCNS(=O)(=O)c1ccccc1F)C(=O)NC1=N[C@@H]2CCc3cc(F)ccc3[C@H]2C1 95559742 HIJDOZRHSKXTAA-HLAWJBBLSA-N 490.576 2.758 0 1 JFAF COc1cc2c3c(n(CCCN4CCOCC4)c(=O)c2cc1OC)-c1cc2c(cc1[C@H]3O)OCO2 95571809 NQBHHDLOMAMNFO-RUZDIDTESA-N 480.517 2.532 0 1 JFAF O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@@H]2[C@H](CO)O1)NC1CCCC1 95865898 QEQQWISGTUXKAY-NROSNUSPSA-N 451.523 2.777 0 1 JFAF CCS(=O)(=O)N1CC2(CN(Cc3ccccc3F)[C@H](CO)c3c2c2ccc(OC)cc2n3C)C1 95868620 YLUKMHVDFJEVNB-JOCHJYFZSA-N 487.597 2.778 0 1 JFAF CN1CCN(C(=O)C[C@H]2C[C@@H]3c4cc(NC(=O)Nc5ccc(F)cc5)ccc4O[C@@H]3[C@H](CO)O2)CC1 95900284 PSOSBQVEQWFUAG-ASASOQJESA-N 498.555 2.628 0 1 JFAF O=C1[C@H]2[C@@H](C(=O)N1Cc1ccc(F)cc1)[C@@H]1C[C@@H](O)CN1[C@H]2c1ccc(Br)cc1 96940490 ATNXRQBKRVFIRU-DEPCRRQNSA-N 459.315 2.880 0 1 JFAF CC(=O)c1ncc(CNC(=O)[C@@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)NCCCCN2CCCC2)C32CC2)s1 168299002 KBDOEVCFKZEYIQ-PLACYPQZSA-N 470.639 2.783 0 1 JFAF COc1ccc(C(=O)NCc2nc(C)c(C)nc2C)cc1C(=O)NCc1nc(C)c(C)nc1C 209053012 RYFHHSQRRSLAKG-UHFFFAOYSA-N 462.554 2.986 0 1 JFAF CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3c[nH]c(=O)c4cccnc34)cc2)CC1 221282643 KPKPAHAGICSAGL-UHFFFAOYSA-N 484.578 2.737 0 1 JFAF CN(C)S(=O)(=O)c1ccc2nc(-c3sccc3S(=O)(=O)Nc3cccnc3)[nH]c2c1 586954052 ZPSTUGYQTHYAKW-UHFFFAOYSA-N 463.566 2.738 0 1 JFAF 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2.829 0 1 JFAF COc1ccc(Cl)cc1C(=O)NCCc1ccc(C(=O)OCON[N+](=O)N2CCCC2)cc1 377846938 IRGOACIXSADXOI-UHFFFAOYSA-O 477.925 2.661 0 1 JFAF COC(=O)[C@H]1Sc2cc(=O)n(-c3ccc(OC)cc3)nc2[C@@]12NCCc1cc(Cl)ccc12 963392067 XQQLOVFYZCUHFF-FYYLOGMGSA-N 469.950 2.931 0 1 JFAF COC(=O)[C@H](C)NC(=O)c1ccc(NC(=O)c2[nH]c(C)c(Cl)c2Cl)c(OCCN)c1 1857538132 VJHFZTQNIHGYSA-JTQLQIEISA-N 457.314 2.511 0 1 JFAF C[C@@H]1C[C@@]23C[C@H]4C(C)(C)[C@@]5(C[C@@]4(CN2C1=O)NC3=O)C(=O)Nc1c5ccc2c1OC=CC(C)(C)O2 2356581222 PEVZJUJQPWJAGG-CFHRSPHISA-N 477.561 2.866 0 1 JFAF Cc1ccc(N(CC(=O)N2CCn3c2nc2ccccc23)S(=O)(=O)c2c(C)n[nH]c2C)cc1 4057098 JDHSNFFAFIVSRI-UHFFFAOYSA-N 464.551 2.927 0 3 JFAF CCOc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N2CC[C@H](NC(C)=O)C2)cc1 4044804 VVLLYMIPIKBSIA-GRYUFTJMSA-N 464.566 2.980 0 1 JFAF CC(C)c1c[nH]c(=O)n(CCCN2CCN(c3ccc(F)cc3OCC(F)(F)F)CC2)c1=O 13489998 MWHOAOCIHTURNQ-UHFFFAOYSA-N 472.483 2.953 0 1 JFAF CC(C)(C(=O)N1CCC(CC(=O)O)CC1)[C@@H](NC(=O)c1ccc(C(=N)N)cc1)c1ccc(O)cc1 13779873 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UNPQQIGLHCRVRP-UHFFFAOYSA-N 451.508 2.842 0 1 JFAF COc1ccccc1S(=O)(=O)Nc1ccc2c(c1)OC[C@H](C)NC[C@H](C)[C@H](OC)CN(C)C2=O 95687593 FIIUFTBHWQMKFJ-PNLZDCPESA-N 491.610 2.590 0 1 JFAF CC(=O)N(C)C[C@H]1Oc2cc(-c3ccccc3C)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C 95710654 SBRSTLXPAMECHB-PMAPCBKXSA-N 460.596 2.909 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CC2)Oc2c(NC(=O)C3CCOCC3)cccc2C1=O 95849151 PAXSRODCTPLIBH-STSQHVNTSA-N 473.614 2.614 0 1 JFAF O=C(NC1CCC1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]2N1Cc1ccccn1 95879438 OBABYOJXRSIVAD-LJCOXQHRSA-N 470.573 2.743 0 1 JFAF O=C(NCc1ccc2c(c1)OCO2)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3Cl)C[C@@]23C=C[C@H]1O3 102125818 ALGVGJPCAVNZHW-QUFILJBYSA-N 452.894 2.667 0 1 JFAF NCCCCNC(=O)[C@H]1[C@H](C(=O)NCc2ccc(Br)cc2F)[C@@H]2C=C[C@H]1C21CC1 168381954 KUFCKGBEGIKQEV-UKBAYJJMSA-N 464.379 2.888 0 1 JFAF COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@@H](CO)Cc3ccccc3)N(C(=O)c3ccco3)C2)c1 299874654 BSWATUQXDJETFS-JRFVFWCSSA-N 478.545 2.808 0 1 JFAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5ccc(C(=O)OC)nc5[nH]4)nc3n2)cn1 587129788 GKVIHSVZYBAXSB-UHFFFAOYSA-N 467.440 2.788 0 1 JFAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC[C@H](C(F)F)C3)n2)cc1OC(F)F 653748752 UMZORFDSAJWNJC-DRZSPHRISA-N 454.428 2.791 0 1 JFAF CCOC(=O)[C@@H]1N(C)S(=O)(=O)c2ccccc2[C@@]12c1cccc(Br)c1CCN2C 963289670 QELDSKDZOJRHLW-FPOVZHCZSA-N 479.396 2.746 0 1 JFAF COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CNS(=O)(=O)c2cccc(F)c2)cc1 1857611724 VISRJAMIQZEPKG-QHCPKHFHSA-N 499.564 2.503 0 1 JFAF Oc1ncc(F)c(N(Cc2ccccc2F)C[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)n1 1857644376 QPYQZFVADARELM-JOCHJYFZSA-N 474.418 2.925 0 1 JFAF COC(=O)c1ccc2nc(C[C@@H]3C[C@H](C(C)C)[C@H](CNC(=O)COCC(=O)O)C=C3C)[nH]c2c1 2356316536 VKVIUKZLOUWBQX-GBESFXJTSA-N 471.554 2.964 0 1 JFAF C[C@@H](CC[C@@H](C)[C@H](C)CO)[C@@H]1C[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356723660 QLEHTNPUVWZOQF-SOCLWYPPSA-N 482.702 2.714 0 1 JFAF Cc1ccc(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)cc1 15943516 QJAXJGBVJRFEDJ-NRFANRHFSA-N 455.580 2.719 0 3 JFAF COc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCCOCCO)c(OC)c1OC 4054884 ZSYVPESRSBPYRX-UYAOXDASSA-N 478.929 2.583 0 1 JFAF N[C@H](C(=O)N1CCSC1)C1CCC(NC(=O)Nc2ccc(I)cc2)CC1 13588243 VVVGZTGKMJOGEW-PXCJXSSVSA-N 488.395 2.832 0 1 JFAF CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)[C@H](CC(=O)OC)SC(C)=O 13731990 JZEPIVKJGNYWHP-GIVPXCGWSA-N 475.611 2.815 0 1 JFAF CC[C@H]1CN(S(=O)(=O)c2c(C)noc2C)CC[C@@H]1CC(=O)NCc1ccc2c(c1)OCO2 25430078 AUHSSAGIUIAGCJ-ZWKOTPCHSA-N 463.556 2.763 0 1 JFAF biogenic CCOC(=O)C[C@@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1ccc2c(c1)OCO2 27564028 UQJHHYBYEHRKJP-NHCUHLMSSA-N 487.597 2.544 0 1 JFAF COc1ccc2c(c1)CO[P@@](=O)(OC[C@@H]1C[C@H](F)[C@@H](n3cnc4c(N)ncnc43)O1)O2 29389074 FZNHHDUYEVPCCQ-BHXHMRKGSA-N 451.351 2.777 0 1 JFAF CCCS(=O)(=O)N1CCN(c2ccc(OCCC3CCN(C(=O)OC(C)C)CC3)cn2)CC1 49070682 ATWCWUVYNZSTIK-UHFFFAOYSA-N 482.647 2.969 0 1 JFAF O=C(O)C[C@H](NC(=O)CCCC(=O)Nc1ccc2c(c1)CNCC2)c1ccc2c(c1)OCO2 58538230 SDTYJAQHROYESA-IBGZPJMESA-N 453.495 2.502 0 1 JFAF COc1ccc(-c2cnc3nc(N)nc(N4CCN(C(=O)c5ccccc5)CC4)c3n2)cc1OC 66251090 FFXNHSOPIGMKMH-UHFFFAOYSA-N 471.521 2.649 0 1 JFAF C[C@@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)N1CCNCC1 82070728 PXTASBMUWIFABH-SNVBAGLBSA-N 464.366 2.929 0 1 JFAF O=C(Cc1ccccc1)N1CC2(C1)[C@H](c1ccccc1)[C@H](CO)N2S(=O)(=O)Cc1ccccc1 95794757 YARRORVCEIFVGQ-AZGAKELHSA-N 476.598 2.800 0 1 JFAF CNC[C@H]1Oc2ccc(NC(=O)Nc3ccc(OC)cc3)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C 95832820 RQWJWORVZYGQGA-SAHWJRBASA-N 470.570 2.708 0 1 JFAF CCC(=O)N1CC2(C1)CN(C(=O)NC1CCCC1)[C@H](CO)c1c2c2ccc(OC)cc2n1C 95868906 MXLZFLZUAZEBJM-HXUWFJFHSA-N 454.571 2.678 0 1 JFAF CN(C)C(=O)[C@H]1[C@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)Nc1ccccc1 95881467 HXGRDUONOGFVHC-KZKAQZJJSA-N 462.550 2.700 0 1 JFAF Cn1cc(-c2cc(C(=O)N3CC(OCCO)C3)cc3c2-c2ccccc2[C@@]3(O)C(F)(F)F)cn1 144823472 XAWSEZPJCYKBTM-QHCPKHFHSA-N 473.451 2.699 0 1 JFAF CC(C)CN(CCc1ccccc1)S(=O)(=O)c1ccc(N2CCN(S(C)(=O)=O)CC2)c(F)c1 299830943 ZCTFXAPEEKBHAC-UHFFFAOYSA-N 497.658 2.797 0 1 JFAF O=C(O)c1cccc2nc(-c3cc(S(=O)(=O)NCCCN4CCCC4=O)ccc3Cl)[nH]c12 586944875 ZTTNRQFYZXMEIS-UHFFFAOYSA-N 476.942 2.872 0 1 JFAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCC(F)(F)CC3)n2)cc1OC(F)F 653685077 XACYQNHYMKRQRT-STQMWFEESA-N 454.428 2.935 0 1 JFAF Nc1ncc(-c2cc(N3CC(N4CC[C@H](F)C4)C3)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F 653751519 GKGJMXBHFZYAMP-ZDUSSCGKSA-N 485.461 2.800 0 1 JFAF CC(C)(C)OC(=O)Nc1ccccc1OCC(=O)NC[C@H](O)CN1CCc2ccccc2C1 1772630928 GSTAEAWMGXSEPE-FQEVSTJZSA-N 455.555 2.948 0 1 JFAF C=CS(=O)(=O)N(Cc1nnn(Cc2ccccc2)c1Br)[C@@H](CC(C)C)C(=O)OC 96019428 FWHNZGUCBYOMHR-KRWDZBQOSA-N 485.404 2.952 0 3 JFAF CS[C@@H]([C@@H]1c2ccccc2N(C)c2[nH]c(=O)n(C)c(=O)c21)S(=O)(=O)c1ccc(C)cc1 1628602 BVRBLYUZQUMELI-DYESRHJHSA-N 457.577 2.758 0 1 JFAF COc1ccccc1CC(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)N[C@@H](CO)CC(C)C 4381483 WUBUPTAALYIZRO-SGNDLWITSA-N 468.594 2.947 0 1 JFAF COc1cc(C2=NO[C@@H](C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C2)ccc1O 13489916 VKNOGZMQNXGBCH-OAQYLSRUSA-N 467.503 2.847 0 1 JFAF Cc1cccc(OC[C@H](O)CNCCC(=O)Nc2ccc(C3=NNC(=O)C[C@@H]3C)cc2)c1C 27108609 LFESZVLGMHFUMU-LAUBAEHRSA-N 452.555 2.522 0 1 JFAF Cc1nnsc1S(=O)(=O)NCCCn1c2c(c3ccccc31)C(=O)CN1CCCC[C@@H]21 29221182 GWELZHSAQWWVIQ-KRWDZBQOSA-N 459.597 2.893 0 1 JFAF COCc1ccccc1CC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1SCCCSCC(=O)O 33821991 BVGVPUMSPSNRRQ-CNOJNPITSA-N 468.637 2.942 0 1 JFAF in-vitro NCCC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)C1=O 40631886 UUUDDUUJPLBDON-HSZRJFAPSA-N 481.560 2.847 0 1 JFAF CC(=O)Nc1nc2c(ncn2C[C@H](C)[C@H]2CCC3=Cc4c(cc(C)oc4=O)O[C@H]3C2)c(=O)[nH]1 40898816 PCFAQSSIWKMLGT-YLVFBTJISA-N 451.483 2.620 0 1 JFAF COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CC2CCN(C(=O)C(C)C)CC2)C[C@@H]1OC 43200290 WCDPZBYIZZTNIC-IRLDBZIGSA-N 481.037 2.645 0 1 JFAF S=C(NCc1ccco1)NC[C@H]1C[C@H]2CCN1C[C@@H]2CN1CCN(c2ccccc2)CC1 43527328 FIZWHXXPXLOYTB-FUPPJEDESA-N 453.656 2.776 0 1 JFAF biogenic S=C(NCCCNCCCNCCCNC(=S)NCc1ccccc1)NCc1ccccc1 49054797 CWTQQMPCTRSIFG-UHFFFAOYSA-N 486.755 2.665 0 1 JFAF NC(=O)C12CC3C[C@@H](C1)C(OC(=O)N1CC[C@@H](Nc4nccc(C(F)(F)F)n4)C1)[C@H](C3)C2 64513969 DVTGTHNYDDOEIF-VOTOBMJFSA-N 453.465 2.798 0 1 JFAF CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)OCCN(C)C 82084429 GZVXDBUZBHUUMS-NRFANRHFSA-N 484.578 2.525 0 1 JFAF COc1cc2nc(N3CCN(c4ccccc4OC)CC3)nc(NC[C@@H](C)O)c2cc1OC 82129590 IWRAHDBKDJKTMH-MRXNPFEDSA-N 453.543 2.775 0 1 JFAF Cc1ccc(Nc2nc3cc(C(=O)N[C@@H](C)C(N)=O)ccc3n2CCCN2CCOCC2)c(C)c1 82191124 KVPILCBHGFOSMB-IBGZPJMESA-N 478.597 2.723 0 1 JFAF COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3nnc(C)o3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O 84668704 BFTVEXSVQKJCJS-MYDCNYLUSA-N 481.461 2.917 0 1 JFAF CCN(CCN1CCN(c2ccc(F)cc2F)CC1)c1cc2nc(-c3ccco3)nn2c(N)n1 84899121 NNNNMFPJHIXPES-UHFFFAOYSA-N 468.512 2.893 0 1 JFAF CC(=O)N(C)C[C@@H]1Oc2cc(-c3ccccc3F)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C 95716694 SDOMFDXLDQXUOF-DMPWYTOCSA-N 464.559 2.740 0 1 JFAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)Cc1cccnc1 95730141 VKTTWXJNXLWROI-FTRWYGJKSA-N 498.443 2.745 0 1 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O[C@H]1CN(C)C 95849449 GIZPVWJMVHFQJV-MCFFVMPBSA-N 496.029 2.923 0 1 JFAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N[C@H](C)c3ccccc3)N(C(=O)c3ccccn3)[C@@H]21 95880340 AKYWRPOQCVBQSX-ZRVHCKIISA-N 498.583 2.958 0 1 JFAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2nccs2)O1)NCc1ccccc1Cl 95887734 VRNJYJIECLSBHX-CUDHKJQZSA-N 466.003 2.612 0 1 JFAF COC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NS(=O)(=O)c4ccccc4F)cc3C(=O)N2C)O1 95889482 ZVEHYANGAJNEBI-CVAIRZPRSA-N 492.525 2.570 0 1 JFAF Cc1ccc(S(=O)(=O)/N=c2\cc(Cl)c3ncn4c3n2C[C@H]2O[C@@H]4[C@@H]3OC(C)(C)O[C@H]23)cc1 105358795 WEDDPDUOEPNCGL-VYCAKZTASA-N 476.942 2.520 0 1 JFAF CCC[C@@]1(C(=O)OC)N[C@@H](c2ccc(OC)c(OC)c2)[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]21 169299373 FRBXZKHVONDOQG-ZUVQJFRASA-N 496.516 2.595 0 1 JFAF C[Si](C)(C)CCOC(=O)[C@H]1[C@@H](C(=O)OCCN2CCOCC2)[C@H]2C(=O)C[C@H]1c1ccc(O)cc12 253848912 BUZQWVQHRLWSEI-IZBOUPIGSA-N 489.641 2.535 0 1 JFAF CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CCC[C@H]2CN2CCCC2)CC1 261167400 SEWNTJFAYCYCGB-UFYCRDLUSA-N 460.648 2.843 0 1 JFAF O=C(c1ccc2nc(-c3cn(C4CC4)c4cc(F)c(F)cc4c3=O)[nH]c2c1)N1CCN(CCO)CC1 587173136 QTHZFAIHFASRAP-UHFFFAOYSA-N 493.514 2.908 0 1 JFAF COc1cc2c3c(c1)O[C@](C)(CN1C(=O)c4ccccc4N/C1=C\N1CCOCC1)[C@@H](C2)C3=O 587441198 DMGDAAHRQWRNOX-KJBGFEGISA-N 461.518 2.900 0 1 JFAF COC(=O)[C@@H]1N(C)S(=O)(=O)c2ccccc2[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587846119 TZSTWKGRVHMZSR-PEECDGGASA-N 483.359 2.542 0 1 JFAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]1(c1ccccc1)[C@H](O)SCC(=O)O 963151645 UGJZCTTWTIEVDL-FIKMYACPSA-N 480.564 2.769 0 1 JFAF COC(=O)[C@H]1Sc2cc(=O)n(-c3ccc(OC)cc3)nc2[C@]12NCCc1cc(Cl)ccc12 963392069 XQQLOVFYZCUHFF-GGAORHGYSA-N 469.950 2.931 0 1 JFAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2cnc(C(F)(F)F)cn2)C[C@@H]1c1ccc(F)cc1 1772616364 RMXGAKRFHLUROE-QGZVFWFLSA-N 486.491 2.849 0 1 JFAF COc1ccc(-c2cc3c(nc(O)n3-c3cc(OC)c(OC)c(OC)c3)c(C(N)=O)n2)cc1O 1857605219 WUZIEGHVPAZRFN-UHFFFAOYSA-N 466.450 2.632 0 1 JFAF CCOC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc(-n3ncc4ccccc43)nn2C)cc1 1857618308 KTFWLOVXOCDZEO-MRXNPFEDSA-N 495.561 2.587 0 1 JFAF COc1cc(CCNC(=O)C=CS(C)(=O)=O)ccc1OCC=C(C)CCC=C(C)CO 2356752428 OFEAQJRUNQFNFH-UHFFFAOYSA-N 451.585 2.956 0 1 JFAF CN1C(=O)[C@@H](NC(=O)CCc2ccc(F)c(F)c2)N=C(c2ccc(C(N)=O)cc2)c2ccccc21 3973237 PDFQIYQRLZCOJL-VWLOTQADSA-N 476.483 2.953 0 1 JFAF Cn1c(=O)oc2cc(S(=O)(=O)N[C@@H](Cc3ccccc3)C(=O)Nc3ccc(F)cc3)ccc21 8598580 PLMDXLACQDBNLT-IBGZPJMESA-N 469.494 2.799 0 1 JFAF CC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C 13762575 QXGARSOCVVMJQH-BZSNNMDCSA-N 487.494 2.843 0 1 JFAF O=C(OC[C@@H]1O[C@H](c2ccccc2)O[C@H]([C@@H](O)COC(=O)c2ccccc2)[C@H]1O)c1ccccc1 17158771 PBDQBYAPPGCVBX-CPASSRBFSA-N 478.497 2.905 0 1 JFAF CC(C)NC(=O)N1CC[C@@H](CC(=O)O)[C@@H](CCN(CCN2CCOCC2)c2ccccc2)C1 20463581 YWBFNQSAFFSJDV-VXKWHMMOSA-N 460.619 2.746 0 1 JFAF biogenic N=C(N)c1ccc(CNC(=O)C[C@H]2OCCN(Nc3ccc(-c4ccccc4)cc3)C2=O)cc1 27320629 ZVNHRZQYSPNJCW-HSZRJFAPSA-N 457.534 2.898 0 1 JFAF O=C(Nc1cccc(F)c1)N[C@H]1CC[C@@H](CCNS(=O)(=O)c2cccc(Cl)c2)O[C@H]1CO 95677969 FXPAFMKRDBMTQM-IHPCNDPISA-N 485.965 2.878 0 1 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cncnc3)cnc2O[C@@H]1CN(C)C(=O)c1ccccc1F 95703142 QKDPMQTZIUPYOF-SEPYTNNBSA-N 493.539 2.670 0 1 JFAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccccc2)O1)N[C@@H]1CCN(Cc2ccccc2)C1 95885953 SNPRHMRNSNFAAR-DFLSAPQXSA-N 493.648 2.577 0 1 JFAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCCc3ccncc3)O[C@@H]1CO2 95888747 HZZTWFWGGHUSNW-XKCSPQBFSA-N 480.565 2.560 0 1 JFAF CNC(=O)O[C@@H](C)/C=C\C(=O)N[C@H]1CO[C@@H](C/C=C(C)/C=C/[C@@H]2C[C@]3(CO3)CC(C)(C)O2)OC1 299847266 LKIFWBJHXYDKCY-SZSNWZDOSA-N 478.586 2.764 0 1 JFAF C[C@H](F)Cc1noc(CN2CCC(O[C@H]3CC[C@H](Oc4cnc(S(C)(=O)=O)cn4)CC3)CC2)n1 473097799 CHMDBLHAMULVBN-ULQDDVLXSA-N 497.593 2.535 0 1 JFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(S(=O)(=O)NCCCO)cc2)N1 587843381 ZFOPRBMAZQTDLL-BUXKBTBVSA-N 457.365 2.873 0 1 JFAF Cc1c2c(nn1C)C1(N[C@H](C(=O)O)C2)C2CN(Cc3ccccc3)CC1CN(Cc1ccccc1)C2 962710026 KUIFHECQOGECEI-JTOZFJKDSA-N 485.632 2.787 0 1 JFAF Cc1cc(C)c([C@]2(C)N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)c(O)n1 963684217 CPEXVOOIGXHPSR-BCQCSXDESA-N 475.545 2.700 0 1 JFAF CC[C@@H]1CN2CCc3c([nH]c4cccc(OC)c34)[C@@H]2[C@H](S(=O)(=O)O)[C@H]1C(=COC)C(=O)OC 2356822250 FTJBUMSHGPGFQJ-YWWHGZKBSA-N 478.567 2.691 0 1 JFAF CC(C)(O)c1cc2c3c(ccc2o1)[C@]1(C[C@@]24NC(=O)[C@@]5(CCCN5C2=O)C[C@H]4C1(C)C)C(=O)N3 2356822452 FVSYEODMUOSUIM-ADGSUYQXSA-N 463.534 2.530 0 1 JFAF COc1ccc(CCNC(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C(=O)c2cnccn2)cc1OC 768549 KILXHAQNKMYNMS-GGAORHGYSA-N 490.560 2.653 0 1 JFAF CCCCO[C@H]1C[C@H](C(=O)NCc2ccccc2N)N(C(=O)CP(=O)(OCC)OCC)C1 4229601 GOTPBYNFCWASBG-AZUAARDMSA-N 469.519 2.937 0 1 JFAF O=C(O)CN1C(=O)[C@]2(CC(=O)N(Cc3cc(F)cc(Cl)c3)C2=O)c2cc(Cl)ccc21 14976711 LPIWZNGOWJMOET-FQEVSTJZSA-N 451.237 2.761 0 1 JFAF CCOc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCOC)CC(=O)N32)cc1OC 16032661 FLRDRNNFJKCFBH-CJFMBICVSA-N 463.534 2.907 0 1 JFAF biogenic O=C1Nc2ccc(-c3ccco3)cc2C(=O)N2CC[C@@H](NS(=O)(=O)c3cccs3)C[C@H]12 25204087 MWJQNOQZNWXKAQ-RHSMWYFYSA-N 457.533 2.912 0 1 JFAF biogenic CC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccncc1 27332111 OVROCRRDOHIOQB-RTWAWAEBSA-N 468.554 2.503 0 1 JFAF CN(C)c1ccc([C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)C[C@@H]2N)cc1 27413180 IVLRZGQOMWJGOW-PXNSSMCTSA-N 451.502 2.566 0 1 JFAF Cn1cc(-c2ncccc2NC(=O)N2CCN3C(=O)N([C@H]4C[C@@H]4c4ccccc4)C(=O)[C@H]3C2)cn1 72179245 NQIWBUPDEBOLPX-HLAWJBBLSA-N 471.521 2.519 0 1 JFAF CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5ccccc5[nH]4)nn3C)nc2n(CCC)c1=O 73312289 VMGLDEBIBHDXQD-UHFFFAOYSA-N 462.514 2.562 0 1 JFAF Cc1ccccc1-c1nc(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H]2CCCCNC2=O)co1 82068991 ZSKRGAKBOSBGGU-NHCUHLMSSA-N 460.534 2.776 0 1 JFAF CCCCO[C@H]1C[C@H](C(=O)NCCc2ccc(OC)c(OCC)c2)N(C(=O)c2cnccn2)C1 82200544 JMXUKUDXXMJPFC-PZJWPPBQSA-N 470.570 2.643 0 1 JFAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@H]1CN(C)C(=O)C1CC1 95702191 XOOCBYNBPMPXEZ-IXFSTUDKSA-N 472.607 2.991 0 1 JFAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@H]1CN(C)C(=O)CC1CC1 95710054 SFQLUVCSWQVJOO-PNCHPQGNSA-N 487.622 2.776 0 1 JFAF COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)NCc3ccc(Cl)cc3)O[C@@H](CO)[C@H]1O2 95899945 YMFRBHLBWOVARH-PMSBSAKUSA-N 474.941 2.626 0 1 JFAF COc1cc2ncnc(-n3nc(Nc4ccc(N5CC[C@H](N(C)C)C5)cc4)nc3N)c2cc1OC 143738022 YMOSIZRPYKECAB-KRWDZBQOSA-N 475.557 2.694 0 1 JFAF CC(C)=CCc1c(O)cc(O)c2c(=O)c(O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)c(-c3ccccc3)oc12 238742876 VVWQFHBZEMQMDV-UPHUXNDBSA-N 484.501 2.586 0 1 JFAF CC[C@H](COC)Nc1nc(N2CC[C@@H](NC(=O)c3ccncc3)C2)nc2cc(OC)c(OC)cc12 299880240 LYPFGDGFEFKJCK-QZTJIDSGSA-N 480.569 2.888 0 1 JFAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(C[C@H]5COCCO5)[nH]c4c3)cc2)CC1 586908928 CVUWMBNKVQXRNJ-QFIPXVFZSA-N 463.582 2.563 0 1 JFAF COc1ccc(S(=O)(=O)N[C@H](c2nc3c(Cl)c(Br)cnc3[nH]2)[C@H](C)O)cc1 586938686 QOPQUPATULENIC-SDBXPKJASA-N 475.752 2.783 0 1 JFAF Cc1c(-c2cc(C(F)F)c3c(C4CC4)nn(Cc4nc5c(O)nc(N)nc5[nH]4)c3n2)cnn1C 587130261 RIXMMORNJHZSDR-UHFFFAOYSA-N 466.456 2.958 0 1 JFAF COC(=O)C1=C(OC)C(=O)OC12C=CC1(C=C2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587838725 OOCQCOCNLKDSOU-GDWPQCJZSA-N 464.287 2.813 0 1 JFAF Nc1ncc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2N2CC[C@@H](O)C2)cn1 1772581085 HJISNZPIYGLXJK-OAHLLOKOSA-N 460.416 2.843 0 1 JFAF Cc1c(C(=O)N2CCC[C@@H]3[C@H]2CCCN3C(=O)OC(C)(C)C)cnn1-c1nc(=O)c2cccn2[nH]1 1857588790 JTLKQANUNCSVJS-QZTJIDSGSA-N 481.557 2.521 0 1 JFAF CC(C)C[C@H]1C(=O)N(C)CCCCCCN[C@@H](Cc2ccccc2)C(=O)N(C)[C@H](C)C(=O)N1C 1911585232 URQCKBLGMFKLOD-NHTMILBNSA-N 472.674 2.940 0 1 JFAF COCC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3ccc(OC)c(OC)c3)[C@H](O)[C@@H]2[C@H]1C 2356310685 CQDKDTUUTFVPEQ-LZARLPOFSA-N 490.641 2.911 0 1 JFAF C[C@H]1C[C@@H]2O[C@](O)([C@@H](O)[C@@]3(C)CC[C@@H](O3)C(C)(C)C=C[C@@H](C)C2=O)[C@@H]1OC(=O)c1cccnc1 2356337381 UQRHBUYDCRKKKW-AUWMHSBISA-N 473.566 2.820 0 1 JFAF O=C(C1CCN(c2nnc(-n3cccc3)s2)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 20414904 LADMKWAPNBPLOH-UHFFFAOYSA-N 480.594 2.618 0 3 JFAF CC(C)Nc1ccnnc1N(C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1 13758788 JJUAIEVIRYJTOK-UHFFFAOYSA-N 485.614 2.891 0 1 JFAF O=C(O)C(CCCCn1cnc2c1NC=NC[C@@H]2O)(Cc1ccc(C(F)(F)F)cc1)C(=O)O 13807767 JMXRYZISHCQKQY-HNNXBMFYSA-N 468.432 2.958 0 1 JFAF Cc1nc2c(OCc3ccccc3)cccn2c1[C@@H](C)SCCNC1=NS(=O)N=C1N 26290942 VLAJGUZWFMKSST-ABLSDCBGSA-N 456.597 2.954 0 1 JFAF CCOC(=O)[C@@H](CCc1ccccc1)N(C)[C@@H](C)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)O 29566093 IPBPBZKYCUFDQW-CDNPAEQRSA-N 452.551 2.909 0 1 JFAF COc1c(C)c(OC)c(OC)c2c1C=C1CN(C)CC(=O)N1[C@H]2CN1Cc2ccccc2C1=O 45498300 HWGKEZPXOTWGAJ-FQEVSTJZSA-N 463.534 2.846 0 1 JFAF C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc4c(c3)CC(=O)N4)nc2n1 59258961 RBJJBFYUGRMEDK-HOTGVXAUSA-N 460.538 2.637 0 1 JFAF COc1ccc([C@@H](NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)Nc2ccccc2)cc1 59938444 VSXPKEAEKKFCQL-XZOQPEGZSA-N 485.562 2.775 0 1 JFAF CC(C)C(=O)Nc1ccc(N2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 72107525 QYVMDYJWGAZHDD-RUZDIDTESA-N 484.551 2.861 0 1 JFAF COc1ccc(-c2csc(NC(=O)[C@H]3CCCCN3S(=O)(=O)c3cn(C)cn3)n2)cc1 84688509 SKGWPMOJLSALPR-QGZVFWFLSA-N 461.569 2.734 0 1 JFAF O=C(C[C@H]1CC[C@H](NC(=O)CCN2CCCCC2)[C@H](CO)O1)NCc1ccc(Cl)c(Cl)c1 95677218 LTXSPIFYGNBEMC-QMMLZNLJSA-N 486.440 2.900 0 1 JFAF COCc1cn(CC[C@@H]2CC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3)[C@@H](CO)O2)nn1 95678088 ZOURSNKVQGBTHH-RCCFBDPRSA-N 457.453 2.564 0 1 JFAF COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccccn1)C[C@@H](C)[C@@H](OC)CN(C)C2=O 95680842 AEHDRULHYLOHNK-IMWIBFENSA-N 484.597 2.673 0 1 JFAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@@H]1CN(C)C(=O)C1CCOCC1 95703092 OKVFVEXXRJHKKI-XLNZFTOWSA-N 481.593 2.854 0 1 JFAF Cn1cnc(S(=O)(=O)N2CCCCN3[C@H](C2)[C@H](c2ccc(-c4ccc(F)cc4)cc2)[C@@H]3CO)c1 95873656 NQCBOWANIGSZHM-CUYJMHBOSA-N 484.597 2.840 0 1 JFAF Cc1ccc(S(=O)(=O)NCC[C@@H]2CC[C@H](NC(=O)Nc3cccc(F)c3)[C@H](CO)O2)cc1 95907274 VJMZOTWMGXBKQX-JBACZVJFSA-N 465.547 2.533 0 1 JFAF C[C@@H](NC(=O)C[C@@H]1CC[C@H](NC(=O)Nc2ccc3c(c2)OCO3)[C@@H](CO)O1)c1ccccc1 95908125 IDXOYAHYVHCYJQ-JHGBEIFQSA-N 455.511 2.713 0 1 JFAF CC(C)n1c(=O)c(C(=O)NC2C[C@H]3CC[C@H](C2)N3CCCN2CCC[C@@H]2C(N)=O)cc2ccccc21 101633611 HIGFKWYFHAAARQ-TZBSWOFLSA-N 493.652 2.647 0 1 JFAF O=C(N[C@H]1CC=CC[C@H]1C(=O)N[C@@H](CCc1ccccc1)C(=O)CO)OCc1ccccc1 103270946 MYKWGCRHFZLODR-VJBWXMMDSA-N 450.535 2.927 0 1 JFAF NC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2c1CCc1ccc(NC(=O)c3cccs3)cc1-2 150332743 DNNZMVXIQKTDPD-UHFFFAOYSA-N 493.570 2.698 0 1 JFAF COc1cccc(NC(=O)[C@H]2[C@@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3C)N(C3CC3)C(=O)[C@H]24)c1 169300570 QTZCWHXTHJQDTO-KDUNBJERSA-N 479.577 2.642 0 1 JFAF CO[C@@H]1COCC[C@H]1N[C@@H]1C[C@@H]2OCC[C@@]2(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)C1 169705995 MLOPFENXOCOACM-WKHGPKRUSA-N 468.516 2.921 0 1 JFAF Cn1cc(S(=O)(=O)N[C@H]2CC[C@@H](C(=O)N3CC[C@@]4(C)c5cccc(O)c5C[C@@H]3C4(C)C)C2)cn1 205484743 OOIIRHSHDUAKQH-RJEOUOSRSA-N 486.638 2.714 0 1 JFAF COc1cc(C(=O)Nc2ccc(NC(=O)[C@H]3CCCCN3)cc2)cc(-c2cnc(O)nc2O)c1 299837518 QYAZNTGNUDRPNF-HXUWFJFHSA-N 463.494 2.896 0 1 JFAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](CO)Cc2ccccc2)N(C(=O)Cc2ccccc2OC)C1 299877119 GTJNUOJLRNZIBB-SMIHKQSGSA-N 468.594 2.744 0 1 JFAF Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3cc(F)c(F)c(F)c3[nH]2)cc1 586940332 MTLOKHZACORYQM-HNNXBMFYSA-N 452.458 2.931 0 1 JFAF COC(=O)C(=O)C[C@@]1(c2c(C)nn(C)c2C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587581192 KSDFOVGYFJNHHG-RDPSFJRHSA-N 450.447 2.732 0 1 JFAF COc1ccc(S(=O)(=O)NCCc2ccc(OC)c3ccccc23)cc1N1CCNCC1 653727949 XJWCFASYQQOQAH-UHFFFAOYSA-N 455.580 2.788 0 1 JFAF CCC(=O)Nc1ccc2c(c1)c(CC(=O)NCCN(C)C)c(C)n2S(=O)(=O)c1ccccc1 653782753 PJXIOGCVHYNDPA-UHFFFAOYSA-N 470.595 2.756 0 1 JFAF COC(=O)[C@@H]1Cc2ccc(OC)cc2[C@@]12N[C@@H](C(=O)O)Cc1cc(OC(F)(F)F)ccc12 962647814 YPIHJUDOZDBMHE-WAOWUJCRSA-N 451.397 2.782 0 1 JFAF C[C@@]1(c2ccc(-n3ccnn3)cc2)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1 963688113 QYTXSIBEHWRRLR-PNIUZAESSA-N 497.555 2.644 0 1 JFAF CC1=C2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)OC=C[C@](C)(O)C(=O)[C@H](C)CC=C[C@@H]3[C@H](O)[C@@H]1C 2356425458 DZPQCIIHBSGJDD-SKRVROCGSA-N 495.572 2.993 0 1 JFAF CCCCCCN1CCN([C@H]2CN(Cc3cn(Cc4ccc(Cl)cc4)nn3)S(=O)(=O)C2)CC1 95604882 GGJGLURJXVUYRY-QHCPKHFHSA-N 495.093 2.692 0 3 JFAF CCOc1cccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N2CC[C@H](NC(C)=O)C2)c1 4045462 DGVIYPMRSGSEFV-GRYUFTJMSA-N 464.566 2.980 0 1 JFAF CC(C)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NC12C[C@H]3C[C@H](CC(NCC(=O)O)(C3)C1)C2 13602858 NXGLEBXBWYBWMR-BCXXIDHNSA-N 494.677 2.930 0 1 JFAF N=C(N)c1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5 13809247 ISHJXLVOCGMUTE-GYHUNEDQSA-N 456.546 2.857 0 1 JFAF CCO/C(O)=C1\C(COCCNc2n[nH]c(N)n2)=NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1 27648144 LBGOTEBYPFBEJC-QTIQAUKSSA-N 490.948 2.960 0 1 JFAF C[C@H](Cc1ccc2[nH]c(C(=O)NCc3ccccn3)cc2c1)NC[C@H](O)c1ccc(O)c(CO)c1 28825109 YMJBTQYGRSYEME-QUGAMOGWSA-N 474.561 2.945 0 1 JFAF CC(C)C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)O 29331109 LNJVMHSSCCTDPO-XWGVYQGASA-N 476.577 2.607 0 1 JFAF CCOc1ccc(-n2c(=O)c3c4c(sc3n(CC(=O)Nc3cc(C)[nH]n3)c2=O)CCC4)cc1 34858334 HQKFCYLVJKUAPH-UHFFFAOYSA-N 465.535 2.772 0 1 JFAF COCCCN[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 82181944 STKQLHJZWCNVHJ-DEOSSOPVSA-N 486.657 2.733 0 1 JFAF CC[C@@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N(C)C)c1ccc(C)nc1 84653898 SEIOOUSSRQKIBP-JUJUEEDWSA-N 462.594 2.676 0 1 JFAF CCCN1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@@H]1C 95693424 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CN(CCCN1CCCCC1)c1ccc(C(=O)N2CCc3ccc(OS(N)(=O)=O)cc3C2)cc1 103301317 HTWMYDOGCSUEKW-UHFFFAOYSA-N 486.638 2.780 0 1 JFAF O=C(CO)c1cn(CC(=O)N2[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@H]3C[C@H]32)c2ccccc12 147975668 IUUOBEYNFHWBAU-LPTQZCDUSA-N 483.927 2.915 0 1 JFAF CCOC(=O)[C@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)OC(=O)[C@H]1Cc2ccc(O)cc2CN1 169335091 HPYASOWAVYTFJW-DFRCAGNTSA-N 496.604 2.887 0 1 JFAF C[C@@H]1CN(C(=O)Nc2nc3cc(F)c(F)cc3s2)CCN1c1ncc([C@H](O)CO)cc1F 206129081 XFWGJWHGGQYHOE-QLJPJBMISA-N 467.473 2.877 0 1 JFAF C/C=C(/C)C(=O)O[C@H]1C[C@]2(C)O[C@@H]2[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C[C@@](O)(C(C)C)[C@H]12 238757703 YYDGJPCYIUPVBW-CDKMGANMSA-N 452.544 2.702 0 1 JFAF C[C@H]1C=C[C@@H]2[C@H]3CC=CC=CC(=O)NCC[C@H](O)[C@@H]4NC(=O)C(=C(O)CCC=C[C@@H]3C[C@@H]21)C4=O 299809092 YVLAFZPZBWKPAA-PZNUKOMHSA-N 466.578 2.660 0 1 JFAF C[C@@H]1CN(c2nnc(C(F)(F)F)o2)CCN1c1ncc(OCc2ccc(S(C)(=O)=O)cc2)cn1 299837376 OKBIYBZBOXQZAS-CYBMUJFWSA-N 498.487 2.576 0 1 JFAF CCCCO[C@@H]1C[C@@H](C(=O)N2CC[C@@H](NC(C)=O)C2)N(C(=O)/C=C/c2ccccc2OCC)C1 299887007 YEARXLCHRHDOJU-XSCNLYAHSA-N 471.598 2.622 0 1 JFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(S(=O)(=O)N[C@H](C)C(=O)O)cc2)N1 587840636 LZMPCMURGAKCJJ-PJYBLOJUSA-N 471.348 2.963 0 1 JFAF Cc1cc(=N)[nH]c2c1[C@H](NC(=O)c1cnn(Cc3ccc(Cn4ccccc4=O)cc3)c1)CC2 1857631554 OGCXJXOXGMNRHG-JOCHJYFZSA-N 454.534 2.675 0 1 JFAF C[C@@H]1C[C@@]23C[C@H]4C(C)(C)[C@@]5(C[C@@]4(CN2[C@H]1O)N(C)C3=O)C(=O)Nc1c5ccc2c1C(=O)CC(C)(C)O2 2356786521 AVHXMWTYIVAUTD-VDUWQYKESA-N 493.604 2.680 0 1 JFAF O=C(NCCOCCO)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1cc(Br)ccc1F 4049158 MQPXLSXDVQXYRU-IEBWSBKVSA-N 451.292 2.805 0 1 JFAF O=C1[C@H]2C[C@H](NS(=O)(=O)Cc3ccccc3)CCN2C(=O)N1c1ccc(Br)cc1 33862060 QXQZNQNBYQYJDF-SJLPKXTDSA-N 478.368 2.868 0 1 JFAF biogenic CN1C(=O)NC(=O)[C@@]12Cc1ccc(NC(=O)CN(Cc3cccc(F)c3)C(=O)C(C)(C)C)cc1C2 45287624 APDYHSALSWFQFE-SANMLTNESA-N 480.540 2.858 0 1 JFAF CC[C@H](C)[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(C)C 82165318 FKKHGGOMEVZWQT-OFAXGOBFSA-N 472.630 2.585 0 1 JFAF CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCCO 82197442 BYLHHRFRYOOMLM-NVECHQRWSA-N 466.578 2.826 0 1 JFAF CCCCO[C@H]1C[C@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)CP(=O)(OCC)OCC)C1 82198717 YSUCLGOZCFUINQ-GBESFXJTSA-N 464.540 2.562 0 1 JFAF Cc1ccc(C(=O)Nc2nncs2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O 84651925 VWQSUQKPRQPDLM-UHFFFAOYSA-N 461.551 2.550 0 1 JFAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(Cc1ccccn1)[C@@H](C)CO2 95693533 FQDNKYOBJJPTQR-IMWIBFENSA-N 484.597 2.673 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)NC2CCCC2)Oc2ncc(-c3cccnc3)cc2C1=O 95710569 ITXBCENVGLVAFQ-STSQHVNTSA-N 481.597 2.948 0 1 JFAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(Cc1ccc2c(c1)OCO2)CC31CN(C(=O)C2CC2)C1 95868853 YMPZMPLEZVYVDQ-JOCHJYFZSA-N 489.572 2.955 0 1 JFAF Cc1ccccc1-c1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)CN4CCOCC4)C[C@H]23)cc1 95874438 RCRQYMSZVCQGIU-STROYTFGSA-N 463.622 2.745 0 1 JFAF O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@H]2[C@H](CO)O1)NCc1cccnc1 95900440 MRXIFVFTBXIAKP-XZFMWLAQSA-N 451.523 2.521 0 1 JFAF O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccncc1 95900957 RDOSCOXXMIXCDB-FVSDWULHSA-N 451.523 2.521 0 1 JFAF O=C(Nc1ccc(F)cc1)N[C@H]1CC[C@@H](CCNS(=O)(=O)c2cccc(Cl)c2)O[C@@H]1CO 95904870 XCGQTSQKFVBIMC-YSIASYRMSA-N 485.965 2.878 0 1 JFAF COc1cc(C(=O)C(=O)N2[C@H]3CCC[C@H]2[C@H]2c4ccccc4CCN2C3=O)cc(OC)c1OC 100405844 NTWYIYULRGRJGU-CNNODRBYSA-N 464.518 2.784 0 1 JFAF CCOc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCCN2CCN(C)CC2)cc1 104186692 DJGRSHGJQVZDQW-ZCYQVOJMSA-N 450.583 2.931 0 1 JFAF COc1ncc(N2CCc3ncnc(N[C@H]4CCN(C(=O)c5cnco5)C4)c3C2)cc1C(F)(F)F 113753822 LUFJQTGTDFJWJE-ZDUSSCGKSA-N 489.458 2.776 0 1 JFAF CC(C)c1csc2nc(N3CC[C@H](C(N)=O)C3)nc(N3CCC(CN(C)[C@@H]4CCN(C)C4)CC3)c12 146473328 LYWQCCUQKFPMDO-VQTJNVASSA-N 499.729 2.979 0 1 JFAF C[C@H]1CCC/C=C\[C@@H]2C[C@H](OC(=O)CCC(=O)O)C[C@H]2[C@H](OC(=O)CCC(=O)O)/C=C\C(=O)O1 169371446 FQORATIVDWCNFI-PDXMOHBSSA-N 480.510 2.794 0 1 JFAF CCOC(=O)[C@H](CCc1ccccc1)[S@](=O)[C@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@H]21 261174506 UOQBBOUITFIGTK-PVBUCFRVSA-N 463.596 2.932 0 1 JFAF O=S(=O)(c1ccc2nc(O)cc(-c3nc4cc(Br)ncc4[nH]3)c2c1)N1CCOCC1 586957300 XJCAJANHLMDTCI-UHFFFAOYSA-N 490.339 2.662 0 1 JFAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc([C@@H]5CSCC(=O)N5)[nH]c4c3)cc2)CC1 587044313 ZSUODZPCJJWWMJ-QFIPXVFZSA-N 478.622 2.509 0 1 JFAF CN1[C@H](C(=O)O)[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccccc2S1(=O)=O 587372171 DYXDQLYYVVNXPK-BGWNEDDSSA-N 483.473 2.873 0 1 JFAF O=S(=O)(CCC(F)(F)F)N[C@H]1CC[C@H](Nc2ncc3c(N4CCCC4)n[nH]c3n2)CC1 1857554061 ZOBUWONVIXETRF-JOCQHMNTSA-N 461.514 2.548 0 1 JFAF C[C@@]1(c2ccc(F)cc2)NC(=O)N(C[C@H](O)CN2CCN(Cc3cccc4ccccc34)CC2)C1=O 1857772499 IJXPOPOFXJXXMC-YWEHKCAJSA-N 490.579 2.925 0 1 JFAF O=S(=O)(NCC1(COc2ccc(C(F)(F)F)cn2)C[C@H](O)[C@@H](O)C1)c1ccc(Cl)cc1 2356298459 DRZTWWDSDLPKCC-HOTGVXAUSA-N 480.892 2.613 0 1 JFAF CC(C)=CCc1cccc2c(C[C@@H]3NC(=O)[C@@H]4C[C@]5(O)c6ccccc6N[C@H]5N4C3=O)c[nH]c12 2356785719 ANMHIHLJJPKSBM-XQVMISGQSA-N 456.546 2.958 0 1 JFAF Cc1sc2ncn(CC(=O)N3CCC(C)CC3)c(=O)c2c1S(=O)(=O)N1C[C@@H](C)C[C@H](C)C1 2601868 PDQGRNKPZGAGOP-HOTGVXAUSA-N 480.656 2.692 0 1 JFAF COc1ccc(-c2nc3cnc(N4CCN(C)CC4)nc3n(CCc3ccccc3)c2=O)cc1 4239018 FYMNGHSBEWEEMA-UHFFFAOYSA-N 456.550 2.857 0 1 JFAF CC(C)COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)C(C)C 13765549 KSUVYULUXJGYDW-JYJNAYRXSA-N 465.513 2.656 0 1 JFAF N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(Cc4ccccc4)cc3)C2=O)c1 13800266 BENNFWFIHBQCIH-QHCPKHFHSA-N 462.575 2.641 0 1 JFAF Cc1nnsc1C(=O)N[C@@H]1CCN2C(=O)c3cc(-c4ccccc4F)ccc3NC(=O)[C@@H]12 25176063 IFCQOXRHMUIFOC-QZTJIDSGSA-N 451.483 2.618 0 1 JFAF biogenic CC(C)(C)Nc1ncccc1C(=O)NCCN1CCCN(C[C@@H]2COc3ccccc3O2)CC1 40916745 IPSCUIDJZTXJJO-HXUWFJFHSA-N 467.614 2.870 0 1 JFAF COC(=O)CNC(=O)c1ccc(C(=O)NC[C@@H]2COc3ccccc3O2)cc1-c1ccccc1OC 48999024 FJTINLPYQOFWJM-GOSISDBHSA-N 490.512 2.835 0 1 JFAF CCCCO[C@@H]1C[C@@H](C(=O)NCCO)N(C(=O)Cc2ccccc2OCc2ccccc2)C1 82199043 WBYNKNBZGDQTGU-PKTZIBPZSA-N 454.567 2.703 0 1 JFAF COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)Cc3ccccc3OC)C2)c1 82213803 WLOGIXIKOLHGAZ-VJTSUQJLSA-N 498.620 2.956 0 1 JFAF CC(C)C[C@@H](C(=O)N[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N/C=C\c2ccc(cc2)O[C@H]1C(C)C)N(C)C 86039567 IKNRRPUYVHYMCS-WLYDXLFKSA-N 486.657 2.792 0 1 JFAF Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](O)C4)cc3)nn3cccc23)n[nH]1 95553262 HLXBUKYOKGQEDD-MRXNPFEDSA-N 464.555 2.661 0 1 JFAF CC(=O)N(C)C[C@@H]1Oc2cc(-c3ccc(F)cc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 95726074 AWYDSBKYHRKIPX-VVBPWWLESA-N 464.559 2.740 0 1 JFAF O=S(=O)(Cc1ccccc1)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4cncnc4)cc3)[C@H]2C1 95874038 SIGFYHWFSRKDPL-TWJOJJKGSA-N 478.618 2.898 0 1 JFAF Cn1nc(C(F)(F)F)cc1-c1cc(C(N)=O)c2[nH]c3cc(C(=O)N4CCOCC4)ccc3c2n1 113208523 QYQYZTHNJXUUQK-UHFFFAOYSA-N 472.427 2.707 0 1 JFAF C[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(O)cc3F)n2)C[C@@H](N)[C@@H]1O 141137261 BZURHWWJXUKIOZ-CNUNAPQTSA-N 473.455 2.663 0 1 JFAF CC(=O)CCc1ccc(-n2nc(C(N)=O)c3c2-c2cc(NS(C)(=O)=O)ccc2CC3)cc1 150182550 HWICIDIACACKER-UHFFFAOYSA-N 452.536 2.630 0 1 JFAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N4C[C@@H]5CC[C@@H](C4)O5)ncc3F)C2)cc1 261191752 ZKUHCBSQOMDRLB-FCRQHZQGSA-N 455.534 2.838 0 1 JFAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(C5(O)CCOCC5)[nH]c4c3)cc2)CC1 586912889 HKVWTMRKBJATIF-UHFFFAOYSA-N 463.582 2.603 0 1 JFAF Cc1c(NS(=O)(=O)c2ccc3nc([C@@H](O)C4CCOCC4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C 586915132 BBTJJEPGCIHWEI-QFIPXVFZSA-N 497.577 2.622 0 1 JFAF CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(C(=O)O)c(F)cc3[nH]2)C(C)C)cc1 586932154 BNPFPFNZUGUGFR-LJQANCHMSA-N 462.503 2.712 0 1 JFAF Nc1ccccc1NC(=O)c1ccc(NC(=O)CN2C(=O)C3(OCCO3)c3cc(F)ccc32)cc1 1772616777 KSWHYQOMRUOWES-UHFFFAOYSA-N 476.464 2.845 0 1 JFAF C[C@@H](CCC(=O)N[C@H](C)C(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356810637 AZWGEBXBDOIOHW-MNAZRIKKSA-N 479.658 2.953 0 1 JFAF COc1ccc(CCN2C(=O)CSC[C@]2(C)C(=O)Nc2ccc3c(c2)OCCO3)cc1OC 95598776 CKUSNLLKWLFFJY-XMMPIXPASA-N 472.563 2.990 0 3 JFAF COc1ccc([C@H]2C[C@H](C(F)(F)F)N3NC=C(C(=O)NCc4cccnc4)C3=N2)cc1OC 104007920 LMEDEUAVIDQHLD-VQIMIIECSA-N 461.444 2.894 0 3 JFAF COc1cc(Br)c(-c2onc(C(C)(C)C)c2C(=O)NC[C@@H](O)CO)cc1OC 776290 LWXXIMOZOJRDMX-SNVBAGLBSA-N 457.321 2.502 0 1 JFAF CC1=C2C[C@](C)(CO)C[C@]2(O)C(=O)[C@]2(CCc3c(CCO)c(C)c4c(c3O2)C[C@@](C)(CO)C4)C12CC2 13378941 NMEHSFIENJDJIR-BPYIEZMESA-N 496.644 2.894 0 1 JFAF biogenic CN1C(=O)[C@@H](NC(=O)CCc2ccc(F)cc2)N=C(c2ccc(C(N)=O)cc2)c2ccccc21 13487006 JFERNIWUZMXOKH-VWLOTQADSA-N 458.493 2.814 0 1 JFAF CCOCc1cccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2SCCCSCC(=O)O)c1 13836456 KSPWVOZYNMKFCC-FYHHZQEOSA-N 468.637 2.942 0 1 JFAF OC[C@H](O)[C@@H](O)[C@@H](O)c1nn(-c2ccc(Cl)cc2)c2nc3cc(Cl)c(Cl)cc3nc12 17196121 AVORHLCCZHJPOW-QGTPRVQTSA-N 469.712 2.676 0 1 JFAF Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCOC[C@@H]2C(=O)NCCCCC(=O)O)cc1 28366490 WUPCEIAVCKKODC-JOCHJYFZSA-N 496.564 2.780 0 1 JFAF C[C@@H](N[P@@](=O)(OC[C@@H]1C=C[C@H](n2ccc(=O)[nH]c2=O)O1)Oc1ccccc1)C(=O)OC(C)(C)C 28822359 KMEUKPZRHSPBHF-JEHYQRQVSA-N 493.453 2.514 0 1 JFAF CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1[C@@H](C)CC 82236729 XOHQFYJRYSHXLC-LRQRDZAKSA-N 479.021 2.766 0 1 JFAF COC(=O)[C@H](CSCc1ccccc1)NC(=O)/C(=C/c1ccc2c(c1)OCO2)OC(C)=O 95559874 YGNVKDGPAYSSGD-DUQUIBLKSA-N 457.504 2.911 0 1 JFAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3cccnc3)cnc2O[C@H]1CN(C)C(=O)C1CCC1 95701126 UNCXYXYGFXPBOV-HOIFWPIMSA-N 452.555 2.622 0 1 JFAF CCS(=O)(=O)N1CC2(CN(Cc3ccccc3OC)[C@H](CO)c3c2c2ccc(OC)cc2n3C)C1 95793735 UENOXMMHRJGXFC-JOCHJYFZSA-N 499.633 2.648 0 1 JFAF CNC[C@H]1Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2CC(=O)N([C@H](C)CO)C[C@H]1C 95818812 BHWQBEHNPRITAQ-XCGNWRKASA-N 496.029 2.509 0 1 JFAF O=C(CCN1CCCCC1)N[C@@H]1C=C[C@H](CC(=O)N2CCC(Cc3ccccc3)CC2)O[C@@H]1CO 95907905 PEGQBIWEYUPTGG-TWJOJJKGSA-N 483.653 2.535 0 1 JFAF 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CC(C)C[C@H](NC(=O)COc1c(Cl)cc(Cl)c2ccccc12)C(=O)N[C@H]1CC(=O)O[C@H]1O 13819162 NCLFPGSWIDLTSV-PNLZDCPESA-N 483.348 2.806 0 1 JFAF C[C@]1(O)O[C@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)CNC4=O)C[C@@H](N)[C@@H]1O 14851808 LPTYIIOZCJOTKS-GJZPJULQSA-N 456.502 2.988 0 1 JFAF biogenic CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CCNCC(C)C)OCO3 26950810 ZMTVBBUEAOOPAF-MHZLTWQESA-N 491.544 2.596 0 1 JFAF CC(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(O)ccc3N2)c1=O 29128569 KSOLBVODKAZAQV-UHFFFAOYSA-N 460.537 2.990 0 1 JFAF COc1ccc2c(c1)CO[P@](=O)(OC[C@@H]1C[C@@H](F)[C@H](n3cnc4c(N)ncnc43)O1)O2 32017131 FZNHHDUYEVPCCQ-ATPZKNTPSA-N 451.351 2.777 0 1 JFAF CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@]2(Cc3ccccc3C2=O)C1 38157266 AMDHVNLGQMUVQY-LXFBAYGMSA-N 472.589 2.980 0 1 JFAF COc1nc(CN2CC(=O)N(CC(C)C)c3c(Cl)nc(N)nc32)c(Cl)c(OC)c1OC 43123158 NQDBHJTXXGXZGC-UHFFFAOYSA-N 471.345 2.796 0 1 JFAF CC(C)S(=O)(=O)N1CCN(c2cnn(-c3cc(F)cc(F)c3)c(=O)c2OC2CCCC2)CC1 66074201 SYTUICNIXKADNT-UHFFFAOYSA-N 482.553 2.692 0 1 JFAF Cc1ccc(-c2nc(C(=O)N[C@@H](COCc3ccccc3)C(=O)N[C@@H]3CCCCNC3=O)co2)cc1 82074210 VTLTWEVMFMZYGL-YADHBBJMSA-N 490.560 2.750 0 1 JFAF Cc1nc(N)nc(-c2cc(Cl)cnc2Nc2cnc(Cl)c(N(C)S(C)(=O)=O)c2)n1 95563844 MKRQPBYFQSHXDH-UHFFFAOYSA-N 455.331 2.665 0 1 JFAF O=C(C[C@H]1CC[C@H](NC(=O)CCN2CCCCC2)[C@@H](CO)O1)NCc1ccc(Cl)c(Cl)c1 95677212 LTXSPIFYGNBEMC-JRGCBEDISA-N 486.440 2.900 0 1 JFAF CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)c1cnccn1)C[C@H](C)[C@H](OC)CN(C)C2=O 95680461 SCMCBJOIDZZXFN-IUKKYPGJSA-N 497.596 2.862 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc4c(c3)OCO4)ccc2OC[C@H](C)NC[C@H]1C 95692038 WNEJENAGGFCDCH-VBURHUQHSA-N 469.538 2.761 0 1 JFAF C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)c1cccnc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O 95700806 VIEISNYHPONQIZ-JCEKGRTJSA-N 473.595 2.656 0 1 JFAF CCC(=O)N(C)C[C@@H]1Oc2ncc(-c3cccc(OC)c3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95702747 DYYSHBLUXGZQFY-HOIFWPIMSA-N 455.555 2.846 0 1 JFAF CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)CC1CC1)O2 95846962 UCKREMIJSDYNRS-PMAPCBKXSA-N 460.619 2.707 0 1 JFAF O=S(=O)(c1ccccc1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(-c4cncnc4)cc3)[C@@H]2C1 95874095 PCFAVEZINIGRQN-SDHOMARFSA-N 464.591 2.757 0 1 JFAF O=C(Nc1ccc(F)cc1)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCOCC3)O[C@H](CO)[C@H]1O2 95900796 FIOSTBRHNPGFJR-AYEZKCMBSA-N 485.512 2.713 0 1 JFAF Cc1ccccc1S(=O)(=O)NCC[C@H]1CC[C@H](NC(=O)Nc2cccc(F)c2)[C@@H](CO)O1 95906725 LVRMBNMFBBUJLE-HSALFYBXSA-N 465.547 2.533 0 1 JFAF O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@H](CCO)CC2)C1 149217894 KYIDYSWGCZGGAX-KDYLLFBJSA-N 451.493 2.802 0 1 JFAF O=C(Cc1ccc(Cl)cn1)Nc1cncc(C(=O)c2cn(C3(CO)CC3)c3ncncc23)c1 169708035 PELBVQZIOMSWDQ-UHFFFAOYSA-N 462.897 2.768 0 1 JFAF CC[C@H](O)[C@H](O)C[C@@H](C)/C=C/C=C(\C)[C@@H]1OC(=O)C[C@H](O)CC[C@](C)(O)[C@@H](OC(C)=O)/C=C/[C@@H]1C 255213797 GRZVYAPVUQDTPG-REYPHFSYSA-N 496.641 2.979 0 1 JFAF O=C(c1ccc2nc(-c3cc4cnccc4nc3C(F)(F)F)[nH]c2c1)N1CCN(CCO)CC1 587116410 VTDBSVJOHDJIRP-UHFFFAOYSA-N 470.455 2.942 0 1 JFAF CN1CCN(CCc2ccc(NC(=O)c3ccc4[nH]c(-c5ncc(N)cn5)nc4c3)cc2)CC1 587252647 HCMFHCZMVSLVRI-UHFFFAOYSA-N 456.554 2.644 0 1 JFAF NNc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)n3nc4cc3Oc3ccc(F)cc3-4)C2)cc1 587875218 IAIYNIHQZLCKCG-CYBMUJFWSA-N 457.487 2.822 0 1 JFAF O=C1[C@@H]2Cc3nc[nH]c3[C@@]3(C[C@@H](c4ccccc4)Oc4ccc(O)cc43)N2C(=O)[C@@H]2CCCN12 963209879 YTGWIQZPPXLGNF-SNLAVWLJSA-N 456.502 2.641 0 1 JFAF O=C1COc2ccc(CNC3CCN(C[C@@H]4CCc5c(F)ccc6ccc(=O)n4c56)CC3)nc2N1 1772643746 AURRWVHQGAJKAY-IBGZPJMESA-N 477.540 2.608 0 1 JFAF CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(C(=O)O)c2C)o1 1857615459 KPVFOUNLQKBYIP-MRXNPFEDSA-N 459.499 2.801 0 1 JFAF CC(=O)O[C@@H]1CC(C)(C)[C@]2(O)[C@H](OC(C)=O)Cc3c(cc4c(c3C)CCO4)[C@]2(C)[C@H]1OC(C)=O 2356485509 JFKZQGISTANGQM-PNZHNUMHSA-N 474.550 2.700 0 1 JFAF O=C(OC[C@H](O)[C@@H]1O[C@H](c2ccccc2)O[C@H](COC(=O)c2ccccc2)[C@@H]1O)c1ccccc1 105438116 PBDQBYAPPGCVBX-QDFZTIMRSA-N 478.497 2.905 0 3 JFAF COc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCCOCCO)c(OC)c1OC 4205738 MNDQTVOTQBZOAY-UYAOXDASSA-N 478.929 2.583 0 1 JFAF Cc1cnc(SC[C@H]2CCCO2)nc1[C@H]1CCCN(C(=O)c2ccc(S(N)(=O)=O)cc2)C1 11995260 MVQZDVXSKONAOE-ZWKOTPCHSA-N 476.624 2.723 0 1 JFAF Cc1ccc(C(=O)N[C@H]2[C@@H](C)O[C@@H](n3cnc4c(NC5CCCC5)ncnc43)[C@@H]2O)cc1C 13473180 ANEWOVOUCFPRTN-XGFUBRKBSA-N 450.543 2.874 0 1 JFAF C[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)N(C)C2CCCCC2)C1)c1ccc2c(c1)OCCO2 20511544 SAESRZCMSPJFPI-HKUYNNGSSA-N 465.616 2.856 0 1 JFAF Cc1nc2ccc(S(=O)(=O)N3CCN(S(=O)(=O)c4c(F)cccc4F)CC3)cc2s1 36379063 OKQFQZMPASTMGO-UHFFFAOYSA-N 473.548 2.578 0 1 JFAF COc1cc(Cl)c(C(=O)N2C[C@@H](OCc3ccccc3)C[C@H]2C(=O)N[C@H](C)CO)cc1OC 82191202 VAEWSLUXWSUAPI-SYNHAJSKSA-N 476.957 2.654 0 1 JFAF COc1ccccc1CC(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 82196504 MESMRQVYZQXPEI-KEZOAJOQSA-N 466.578 2.844 0 1 JFAF CN1C(=O)c2cc(NS(=O)(=O)c3ccccc3Cl)ccc2OC[C@@H]2O[C@@H](CC(=O)O)CC[C@H]21 95889145 DVJGZENIMVHQNG-BJZITVGISA-N 494.953 2.996 0 1 JFAF C[C@@H]1C=NC(S(=O)(=O)N2CC[C@@H]3[C@H](CO)N(C)c4ccc(-c5ccccc5F)cc4[C@@H]32)=N1 100138310 XWWQXQSAOXPZDK-MJCKSOBWSA-N 456.543 2.825 0 1 JFAF Cc1cc(N2C[C@H]3CN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]3C2)nc(C(F)(F)F)n1 116822890 DHRWUXGBHXFJHB-KBPBESRZSA-N 461.423 2.732 0 1 JFAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(NCc4ccc(C(F)(F)F)cc4)nc23)N1 205026083 WRISEUCWOOLVGQ-AUWJEWJLSA-N 458.404 2.510 0 1 JFAF C[C@@H]1CN(CC(=O)N2CC(C)(C)c3cnc(Cc4ccccc4)cc32)[C@@H](C(=O)N2CCCC2)CN1 219047683 BETXVAXDXRXULO-CJFMBICVSA-N 475.637 2.581 0 1 JFAF Nc1ncc(-c2ccc(-c3ccc(C(F)(F)F)cc3S(=O)(=O)N3CCNC(=O)C3)cc2F)cn1 224769782 DJYAMZMIBSEMJY-UHFFFAOYSA-N 495.458 2.671 0 1 JFAF CC(C)(C)c1[nH]cnc1C=c1nc(O)c(=Cc2cccc(C(=O)c3ccccc3F)c2)nc1O 254079878 UJPNIDOTJDFKIU-UHFFFAOYSA-N 458.493 2.936 0 1 JFAF O=C1Nc2cc(Cl)ccc2S[C@H]1Cc1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 587042827 NBQGIIWAKKWRBM-FQEVSTJZSA-N 485.997 2.622 0 1 JFAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5c(C(=O)OC)ccnc5[nH]4)nc3n2)cn1 587130311 KTNHZQZCYQBVHX-UHFFFAOYSA-N 467.440 2.788 0 1 JFAF COC(=O)c1ccc2c(c1)N(C)S(=O)(=O)C[C@]21c2ccsc2CCN1Cc1cccn1C 962398254 MMBGQEIKVSDMRR-HSZRJFAPSA-N 471.604 2.955 0 1 JFAF O=C(NOCCO)c1cc2c(cc1Nc1ccc(I)cc1F)OCC2 1857755691 PGUYWMFMDKLDDN-UHFFFAOYSA-N 458.227 2.763 0 1 JFAF CC=C1CN2CC[C@]34c5ccccc5N5[C@H](C(=O)OC)[C@H]1C[C@H]2[C@]53Oc1c4ccc(C(=O)O)c1O 2356472475 YNVANSDYAYJCOX-YEWRGTGBSA-N 474.513 2.881 0 1 JFAF CNC[C@@H]1CCN(C(=N)NC)C[C@]12[C@H]1CC[C@@H](C)[C@@]23C[C@@](O)(COC2CCCC2)C(C(=O)O)=C3C1 2356851874 QKXSKKZSUJMBIU-DODGFVBASA-N 488.673 2.580 0 1 JFAF O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@H]1Oc1ccccc1)OCc1ccccc1 13486969 NGAUZCRIRRLFOO-FBLLAGFSSA-N 459.502 2.544 0 1 JFAF CC(C)C[C@H](C(=O)NOCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O 13741624 AUXKDOKZZTUBCN-UNMCSNQZSA-N 450.539 2.591 0 1 JFAF O=c1ccn([C@@H]2C[C@H](O)[C@@H](CNC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1 28528494 TUZNCXRMWDUVNX-GSLIJJQTSA-N 469.541 2.767 0 1 JFAF CC[C@H](C)CC(=O)O[C@@H]1OC=C(COC(=O)[C@H](OC(C)=O)C(C)C)C2=C[C@H](OC(C)=O)[C@]3(CO3)[C@H]21 38250618 XACDKHBZZCTLAX-LYPCXQPCSA-N 494.537 2.594 0 1 JFAF biogenic CC(C)c1nc(C[C@H](NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C(=O)NCc2ccccc2)c[nH]1 45287420 MHASWIIIQURANA-UPVQGACJSA-N 472.593 2.928 0 1 JFAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc1cncnc1)[C@H](C)CO2 95686963 QWTDQUWZAFGKHA-YZZKKUAISA-N 469.586 2.831 0 1 JFAF C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)C3CCOCC3)c2O[C@@H]1CN(C)CC1CC1 95849192 PAXSRODCTPLIBH-YZZKKUAISA-N 473.614 2.614 0 1 JFAF COc1cccc(S(=O)(=O)N2CC3(CCN(C)CC3)c3c([nH]c4cc(OC)ccc34)[C@H]2CO)c1 95867905 YWWSFXVZQIOOMS-JOCHJYFZSA-N 485.606 2.886 0 1 JFAF Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)N(C)C)O[C@@H]1CO2 95889093 QZWMFIRVEHHZHX-ILZDJORESA-N 485.541 2.794 0 1 JFAF O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccncc1 95900666 MZEYKMYWBLWBBR-HWZPKBPFSA-N 451.523 2.521 0 1 JFAF CC1(C)OC(=O)C=C[C@@]2(C)[C@H]1CC(=O)[C@]1(C)[C@@H]2[C@H](O)C[C@]2(C)[C@@H](c3ccoc3)OC(=O)[C@H]3O[C@@]321 100779473 OZGKITZRRFNYRV-JQLFGLJESA-N 470.518 2.895 0 1 JFAF endogenous,in-man CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)[C@H]1CC[C@H](OC(=O)CN)CC1 102920299 SJZDYNHEOJWUPU-OKILXGFUSA-N 488.541 2.625 0 1 JFAF CN1CCC[C@](Cc2ccccc2)(c2cccc(OCCNS(=O)(=O)c3cn(C)cn3)c2)C1 114735279 REUMXPBOWOBHQD-RUZDIDTESA-N 468.623 2.984 0 1 JFAF CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@@]2(O)CC[C@@]3(O)[C@@H]4C[C@@H]5O[C@@]56CCCC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1 118937438 OILCCDVXJXTPHF-LZSBIZAISA-N 488.621 2.978 0 1 JFAF endogenous,in-man CC(C)(O)c1cncc(-c2cc(Cl)c([C@]3(C)CS(=O)(=O)[C@]4(CCOC4)C(N)=N3)s2)c1 207741120 QSEPSFBUKLXLRB-PMACEKPBSA-N 470.016 2.851 0 1 JFAF CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4ncc(=O)[nH]c34)cc2)CC1 221282076 LGDVPFDANKTMOC-UHFFFAOYSA-N 484.578 2.737 0 1 JFAF CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3cc(F)cc(C(=O)O)c3[nH]2)C(C)C)cc1 586933724 WVJANYNHWWSGKH-SFHVURJKSA-N 462.503 2.712 0 1 JFAF CCS(=O)(=O)c1ccc2nc([C@@H](NS(=O)(=O)c3ccc(CNC(C)=O)cc3)C(C)C)[nH]c2c1 586938751 QZMBIFALCVECTK-NRFANRHFSA-N 492.623 2.668 0 1 JFAF COc1nccc2nc([C@H](CNC(=O)OC(C)(C)C)NS(=O)(=O)c3ccc(C)cc3)[nH]c12 586952893 NIXDCSMCRSPLFH-INIZCTEOSA-N 461.544 2.819 0 1 JFAF COc1cc2ncnc(-n3[nH]c(-c4ccccn4)nc3=N)c2cc1OCCNC(=O)OC(C)(C)C 653693470 XXFHSURYGVPBNJ-UHFFFAOYSA-N 478.513 2.597 0 1 JFAF O=C1C[C@]2(N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)c2c(c3cccc4c3n(c2=O)CCC4)O1 963232523 OGKHIYLXALWXRM-NFQMXDRXSA-N 467.481 2.648 0 1 JFAF CCOCCn1c(-c2cn3c(C)nnc3c(NC(C)C)n2)nc2cnc(N3CCOCC3)cc21 1772642375 BCSFIENKLBZYRK-UHFFFAOYSA-N 465.562 2.538 0 1 JFAF O=C(NC[C@@H]1C[C@H]2CCN1C[C@@H]2CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)Nc1ccccc1 2356286290 HMQDCECLCNFOLW-NTYLBUJVSA-N 461.610 2.800 0 1 JFAF COc1cc2ncn([C@@H]3[C@H]4OC[C@@H](O4)[C@H](NCc4cc(-c5ccccc5)no4)[C@H]3O)c2cc1OC 2356474163 GJIDUTIDNFPZMV-MQZWXTIWSA-N 478.505 2.524 0 1 JFAF CN1[C@H](CCC(=O)NCc2cccs2)CNC(=O)[C@H]2[C@H]1CCN2Cc1cn(C)c2ccccc12 2356817212 DISIVOHXIWCDQJ-RZPHLTDDSA-N 479.650 2.710 0 1 JFAF N=C(N)c1ccc(CNC(=O)Cn2c(-c3cccc(N)c3)c(Cl)nc(NC3CCC3)c2=O)c(F)c1 1549767 OFFWLPCVTAWCJD-UHFFFAOYSA-N 497.962 2.850 0 1 JFAF COC(=O)C[C@H]1OC[C@@H]2[C@H](O)c3cc4c(cc3[C@@H](c3cc(OC)c(O)c(OC)c3)[C@@H]12)OCO4 26250452 KFMJVMWPWRBZHP-DNDRORPLSA-N 458.463 2.511 0 1 JFAF Nc1ccc(OC[C@@H](O)CNCCc2ccc(NS(=O)(=O)c3cnc4ccccc4c3)cc2)cn1 26255018 XVHHXHFRYXZSGS-NRFANRHFSA-N 493.589 2.585 0 1 JFAF COc1ccc(N(C(=O)c2occc2CO)[C@@H](C(=O)NC[C@@H](C)O)c2ccccc2F)c(OC)c1 40392775 YGOWOHYBSPRLKX-IVZQSRNASA-N 486.496 2.813 0 1 JFAF CCOP(=O)(OCC)[C@H](C(=O)OC)c1cc2c(s1)=C(C)O[P@](=O)(OCC)C=2C(=O)OC 64448261 NPMLOUDIDCOLJQ-INCQDFKNSA-N 496.411 2.897 0 1 JFAF CC[C@H](COC)Nc1nc(NCCCNC(=O)c2cnccn2)nc2cc(OC)c(OC)cc12 82118737 KFXGGWPTKMRCAE-OAHLLOKOSA-N 469.546 2.506 0 1 JFAF CCCCO[C@H]1C[C@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)c2cc(OC)ccc2OC)C1 82197995 KNJNWFAYBPTVQP-HFSMHLIXSA-N 450.576 2.627 0 1 JFAF CCCCO[C@@H]1C[C@@H](C(=O)NCCCSC)N(C(=O)CCNC(=O)OCc2ccccc2)C1 82219492 CWOUGSDQKYQIFG-RTWAWAEBSA-N 479.643 2.958 0 1 JFAF CCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@H]1C 95679964 JSWFHCQXYHYTBM-YZZKKUAISA-N 489.613 2.794 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3F)ccc2OC[C@H](C)NC[C@H]1C 95687601 OBJQMGMEOLCCIR-VWKPWSFCSA-N 479.574 2.720 0 1 JFAF CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2OC[C@H](C)N(C)C[C@@H]1C 95688475 BXKRIFOMXVJDTH-BSRJHKFKSA-N 475.611 2.923 0 1 JFAF COCC(=O)N(C)C[C@@H]1Oc2cc(-c3ccc(C)cc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C 95715463 HHUWVPUKASKKRS-PWHSHALESA-N 490.622 2.535 0 1 JFAF O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@@H]2[C@H](CO)O1)NCCc1ccccc1 95899634 JHSARQROYMKJCO-RESCMLIYSA-N 494.588 2.795 0 1 JFAF COc1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2S(=O)(=O)C2=N[C@H](C)C=N2)[C@@H](CO)N3C)c1 100137184 YVNAVQDICVZEMU-VENCUUGQSA-N 468.579 2.695 0 1 JFAF CC[C@@H](Nc1c(Nc2cccc(C(=O)N3CCC[C@H]3C(=O)O)c2O)c(=O)c1=O)c1ccccc1 101278118 UDJPTWYRKLFZEK-AEFFLSMTSA-N 463.490 2.984 0 1 JFAF NS(=O)(=O)Oc1ccc2c(c1)CN(C(=O)c1ccc(N(CCCO)Cc3ccccc3)cc1)CC2 103301304 RDRFKDNTQXFBAF-UHFFFAOYSA-N 495.601 2.856 0 1 JFAF Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(NCc3ccc(S(C)(=O)=O)cc3)c2c1=O 115625634 CVVRJUFNHMOFDZ-UHFFFAOYSA-N 479.562 2.634 0 1 JFAF COc1cnc(-n2ccnn2)c2[nH]cc(C(=O)C(=O)N3CCc4c(cccc4-c4ccccn4)C3)c12 116495714 OORTUORAPAPFEI-UHFFFAOYSA-N 479.500 2.982 0 1 JFAF CO[C@H]1[CH][C@H]2C[C@H](C)[C@@H](C)C[C@@H]3[CH][C@@H](OC(C)=O)[C@@H](OC)[C@@H](OC)[C@@H]3[C@H]2[C@H](OC)[C@@H]1OC 255230781 LYMIYCKCJZJMMV-GBWFESDWSA-N 454.604 2.960 0 1 JFAF O=C(NC[C@H]1CCCO1)[C@@H]1C[C@H](O)CN1c1nc(-c2ccc(I)cc2)cs1 299873694 AEIWBBOSXDVBAA-UXLLHSPISA-N 499.374 2.650 0 1 JFAF COc1ccc(OC)c(C(=O)N2C[C@H](OCc3ccccc3)C[C@@H]2C(=O)N[C@H]2CCCC[C@@H]2O)c1 299886877 XXHIIIZHXCZXTP-ONTLXTELSA-N 482.577 2.923 0 1 JFAF COC(=O)c1cc(Br)c2[nH]c(CCNS(=O)(=O)c3ccc(Cl)nc3)nc2c1 586941869 CUYXKBPYFMSNCO-UHFFFAOYSA-N 473.736 2.681 0 1 JFAF CCOC(=O)[C@@H]1N(C)S(=O)(=O)c2ccccc2[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587846188 UFUCUDDPRZIRFT-VTOVKPRRSA-N 497.386 2.932 0 1 JFAF O=C(O)[C@@H]1CC[C@H](C[C@@]2(c3ccc(Cl)cc3)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)C1 963222156 OZKWIVRCYDKTAB-AYRDWRFFSA-N 482.968 2.956 0 1 JFAF CCOC(=O)[C@@H]1CC[C@H](C)C[C@@]12c1cc(O)ccc1C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc1ccccc1 963689077 XJDIERKZAYPASJ-VFCQVCBZSA-N 494.588 2.995 0 1 JFAF C[C@H](CC[C@H](O)C(C)(C)O)[C@@H]1CC[C@H]([C@@H]2C(=O)[C@]3(C)CC[C@H]4CC(=O)[C@H]2[C@@]3(O)O4)[C@]1(C)CCO 2356794179 KZFSCGCVAZVTND-SZWDQGIASA-N 480.642 2.611 0 1 JFAF O=C1C(=O)N(Cc2ccc(F)nc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21 13676488 UITSDZFHHJSHNP-KRWDZBQOSA-N 481.505 2.792 0 1 JFAF COc1cc(CNS(=O)(=O)c2ccc(NC(=O)C(C)(C)O)c(Cl)c2)cc(OC)c1OC 13808787 AKAVXQJHIMKMAV-UHFFFAOYSA-N 472.947 2.554 0 1 JFAF CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@]2(C[C@@H](O)c3ccccc3O2)C1 38157276 VUJQUKGTKIHKSW-MRJKTFCFSA-N 490.604 2.810 0 1 JFAF CNCCNC(=O)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2OC)c1 49034214 FCZAZZTXGKWUJM-UHFFFAOYSA-N 475.471 2.779 0 1 JFAF CS(=O)(=O)Nc1cccc([C@@H](O)CNCCOc2ccc3c(C(F)(F)F)n[nH]c3c2)c1 68208288 YVTXEXNEHZPROY-KRWDZBQOSA-N 458.462 2.655 0 1 JFAF CC(C)C(=O)Nc1ccc(N2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 72107526 QYVMDYJWGAZHDD-VWLOTQADSA-N 484.551 2.861 0 1 JFAF COc1ccc(CNc2nc(N3CCC[C@@H](C(N)=O)C3)nc3cc(OC)c(OC)cc23)cc1OC 82125917 SYGPRHKHRHKRDA-MRXNPFEDSA-N 481.553 2.978 0 1 JFAF O=C(CCCC(=O)OCc1cn(Cc2ccccc2)nn1)OCc1cn(Cc2ccccc2)nn1 84712579 PTVCVMQSCHTLDR-UHFFFAOYSA-N 474.521 2.923 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3cc(C)on3)cc2OC[C@H](C)N(C(=O)C2CC2)C[C@@H]1C 95679444 UITYQWZITGGDNO-PBPSECFOSA-N 498.580 2.978 0 1 JFAF COc1ccccc1-c1nnn(CC(=O)N(C2CCCCC2)[C@H](C)C(=O)NC2CCCC2)n1 95755341 ZJIZWTADKHNLKP-QGZVFWFLSA-N 454.575 2.957 0 1 JFAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(C)(=O)=O)c2O[C@@H]1CN(C)CC1CCCCC1 95837902 IMAPSPJJRPXTJM-NPPFBWRTSA-N 481.659 2.790 0 1 JFAF 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490.714 2.885 0 1 JFAF COc1cc(OC)cc(-c2nc(C(=O)N3CCC[C@H]3C(=O)OCCOCCN(C)C)cs2)c1 82085496 SUBAIGGMGPOEJA-FQEVSTJZSA-N 477.583 2.553 0 1 JFAF COc1cc2nc(N3CCN(C(=O)c4cnccn4)CC3)nc(NCc3ccco3)c2cc1OC 82118336 XBBCUTKROOXJES-UHFFFAOYSA-N 475.509 2.605 0 1 JFAF CCCCO[C@H]1C[C@@H](C(=O)N[C@H](CO)Cc2ccccc2)N(C(=O)Cc2ccccc2OC)C1 82198155 GTJNUOJLRNZIBB-HJOGWXRNSA-N 468.594 2.744 0 1 JFAF COCCn1cc(-c2cccc(-c3cnc(N)c(C(=O)NC4[C@H]5CC6C[C@@H]4CC(O)(C6)C5)n3)c2)cn1 84596453 SPPLRMZDSOLKNI-MCDGMCBESA-N 488.592 2.905 0 1 JFAF O=C(NCC[C@H]1CC[C@@H](NC(=O)C2CCOCC2)[C@H](CO)O1)c1cc(Cl)cc(Cl)c1 95677935 BBKVVMQWFBDXMC-QRVBRYPASA-N 459.370 2.565 0 1 JFAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c1ccccc1)O2 95703082 QTAVZODTPXRUHS-KMBOMGKYSA-N 473.595 2.656 0 1 JFAF COc1cccc(-c2ccc(CC[C@H]3O[C@H]4CC[C@@H](CO)O[C@H]4C[C@@H]3NS(C)(=O)=O)cc2)c1 95868970 KQYHODRJZYXFRH-GIDFYXQGSA-N 475.607 2.910 0 1 JFAF CS(=O)(=O)c1cccc(NC(=O)[C@@H]2CCCN2C(=O)Nc2cn(C(N)=O)c3ccccc23)c1 148046376 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COc1cc(Cl)c(Cc2ncc(-c3ccc(F)cc3)s2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 71281207 XUYIQUGJEDWZPH-PHNZBSFLSA-N 495.956 2.717 0 1 JFAF COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CC[C@@H]2C)cc1NC(=O)CSCC(=O)O 73275837 JCIHGZJEMNHEET-AWEZNQCLSA-N 494.591 2.990 0 1 JFAF CNC(=O)C(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 82061168 JFUVDDQSKVGXKZ-VXKWHMMOSA-N 467.566 2.760 0 1 JFAF CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1[C@@H](C)CC 82166489 LXFDYQJLVUCQMM-AJSBUHFISA-N 472.630 2.811 0 1 JFAF CC[C@H](C)[C@@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 82166502 BIWCJMRCSGMYTA-MHOPESGUSA-N 496.652 2.977 0 1 JFAF COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@@H](C)CO)N(C(=O)c3c(-c4ccccc4)noc3C)C2)c1 82213766 AAZIJCRYBOFNPF-IMRHEYAYSA-N 493.560 2.956 0 1 JFAF C[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 82237161 MRKJCWBIJLPYOT-RLSLOFABSA-N 490.604 2.796 0 1 JFAF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@@H](O)c1nccs1 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O=C(O)C(=O)N[C@H](CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc1cccnc1 13730415 LDNVBVJUJVJPFH-GOSISDBHSA-N 467.975 2.776 0 1 JFAF N=C(N)c1ccc(NC(=O)CCC(=O)N[C@@H](CC(=O)O)c2c(F)c(F)c(F)c(F)c2F)cc1 13741898 MSYXOUCIRQCKLU-JTQLQIEISA-N 472.370 2.717 0 1 JFAF COc1cc(/C=C/c2nc3c(c(=O)n(C)c(=O)n3C)n2CCc2ccccc2)cc(OC)c1OC 13827031 UKPCDCLYIXAODQ-VAWYXSNFSA-N 476.533 2.873 0 1 JFAF COc1ccc(CN2CCC[C@@H](O)[C@H](NC(=O)c3ccc(OCCN4CCCC4)cc3)C2)cc1 15672144 STNRRYQBYCSYLY-CLJLJLNGSA-N 467.610 2.925 0 1 JFAF biogenic COc1ccc2c(c1)C(=O)N(CCCCN1CCC(n3c(=O)oc4ccccc43)CC1)S2(=O)=O 26503015 VGCCDDCHXNJOMD-UHFFFAOYSA-N 485.562 2.865 0 1 JFAF CN1CCN(c2ccc(S(=O)(=O)NCc3ccc(C(=O)Nc4cccnc4)cc3)cc2)CC1 39404105 SQVTVTGQSWPKQE-UHFFFAOYSA-N 465.579 2.564 0 1 JFAF OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3nnc(-c4ccc5ccccc5n4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O 45338669 OFLUFAYKMCHRAD-IFPLKCGESA-N 499.976 2.512 0 1 JFAF C[C@@H](O)[C@@H](NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)N1CCN(Cc2ccccc2)CC1 95583600 SYXNNQKVBPXZIY-FBEGIXBKSA-N 453.627 2.803 0 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203859525 ZWVNWGFIOCQFAK-UHFFFAOYSA-N 464.547 2.903 0 1 JFAF Cc1ccc2c(c1)S(=O)(=O)CCN(c1cc(NCC3(N)COC3)c3cc(C)ccc3n1)C2 205502179 ZLGHYLHGGZQCSW-UHFFFAOYSA-N 452.580 2.785 0 1 JFAF CCOC(=O)[C@H]([C@@H]1CCS(=O)(=O)C1)[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587841792 CMSPOBXOKZYRCM-JWUMNEAUSA-N 462.381 2.952 0 1 JFAF CCOC(OCC)[P@](=O)(CCCCNC(=S)SC[C@H](NC(C)=O)C(=O)O)OCC 1857650646 PMDJJDROHRUXRE-PWFNWSNSSA-N 472.566 2.635 0 1 JFAF C[C@H](Nc1c(C(N)=O)nnc2ccc(-c3ccc(OCCN(C)C)nc3)cc12)c1ccn(C)n1 1857756064 BVOANFWWLCFKGU-HNNXBMFYSA-N 460.542 2.638 0 1 JFAF CCCCC[C@H](C[C@@H](CCc1ccc(O)c(OC)c1)OC(=O)[C@H](CNC)NC)OC(C)=O 2356387864 JZKGQKLOPSSBRB-NJYVYQBISA-N 452.592 2.955 0 1 JFAF CN1[C@H](CCC(=O)NCc2cccnc2)CNC(=O)[C@H]2[C@H]1CCN2Cc1ccc(C(F)(F)F)cc1 2356809785 ASYBTSPWZDBXSD-MQSCRBSSSA-N 489.542 2.570 0 1 JFAF CCOC(=O)[C@@H]1CCCN(C(=O)CCC(=O)Nc2ccc3nc(N4CCOCC4)cc(C)c3c2)C1 4110417 SFKOSZOYPSOFIF-LJQANCHMSA-N 482.581 2.900 0 3 JFAF CCCOc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2CCO)cc1OCC 9714674 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COc1cc(-c2cc3ncccc3c(OC[C@H]3CNC(=O)C3)n2)ccc1OC1CCS(=O)(=O)CC1 141836276 HXOQXFCONGPGSC-MRXNPFEDSA-N 497.573 2.776 0 1 JFAF CCn1ncc(-c2nc3c(S[C@H]4CCN(C(=O)C5CCOCC5)C4)ncnc3n2C)c1C 220213899 YMPNWOPBPIAKPI-INIZCTEOSA-N 455.588 2.675 0 1 JFAF COc1cc2c(cc1O)CC[C@@]21N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21 963688545 UJSHLSXKCZCJEP-LXWOLXCRSA-N 488.540 2.623 0 1 JFAF CC1(C)CC[C@]2(CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)C(CO)(CO)[C@@H]5CC[C@@]43C)[C@@H]2O)[C@H]1O 2356686957 YTPSEXGRXPRENP-IQPZGHIUSA-N 492.697 2.780 0 1 JFAF CC(C)CC[C@H](C)[C@@H]1CC[C@H]([C@@H]2C[C@H](CO)[C@@H]3C[C@H](O)[C@H](O)C[C@]3(CO)C2=O)[C@@]1(C)CCO 2356703286 VMZVTDDPYWDWGH-UNZWAFRASA-N 468.675 2.782 0 1 JFAF CC(=O)O[C@@H]1C[C@@]2(C)C=C[C@@H](O)[C@@]34[C@H](O)CCC(C)(C)[C@@]13C=CO[C@@]24CCC1=CC(=O)OC1 2356780247 QHJDEXCKWQKZKV-IOTHGHLISA-N 458.551 2.959 0 1 JFAF C[C@@]1(C(=O)NS(=O)(=O)c2ccc(Br)cc2)CCN1C(=O)Cc1cccs1 61925839 GCKQOBBKWFPJQC-KRWDZBQOSA-N 457.371 2.549 0 3 JFAF 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2.955 0 1 JFAF Cc1ccc(S(=O)(=O)C(CCC(=O)N2CCOCC2)S(=O)(=O)c2ccc(C)cc2)cc1 2335546 OEAYXISXMUMISV-UHFFFAOYSA-N 465.593 2.516 0 3 JFAF CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)NC[C@@H]2COc3ccccc3O2)C[C@H]1C 4035597 SIBRQXJGJMWOEK-MLGOLLRUSA-N 481.368 2.865 0 3 JFAF COC(=O)[C@@H]1CN(Cc2ccccc2)CCS(=O)(=O)N1Cc1ccc(C(F)(F)F)cc1 96020339 LEUOKYQMTSJDSP-IBGZPJMESA-N 456.486 2.895 0 3 JFAF Cc1onc(-c2ccccc2)c1C(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)NC[C@@H](C)O 786060 TXEMYCWEPVJKIC-VOQZNFBZSA-N 463.534 2.947 0 1 JFAF COc1ccc(CNC(=O)[C@@H](C)N2C(=O)N3CCc4c([nH]c5ccc(OC)cc45)[C@]3(C)C2=O)cc1 16032711 RTEURRPWXUTETQ-PVPMGCCUSA-N 476.533 2.926 0 1 JFAF biogenic O[C@H](CNc1ncnc2[nH]cnc12)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 22935795 HLQZZTRYYYLXST-OAQYLSRUSA-N 479.535 2.811 0 1 JFAF C[C@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3cccc(-c4ccc(C[n+]5ccccc5N)cc4)c3)C[C@H]12 26730537 SCIANMCSTIYAJX-XTZPKPCCSA-O 456.522 2.679 0 1 JFAF OC[C@H]1O[C@@H](c2cc(Cc3ccc(OC4CCCC4)cc3)c(Cl)s2)[C@H](O)[C@@H](O)[C@@H]1O 72118727 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CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N4C[C@H]5COC[C@@H]5C4)ncc3F)C2)cc1 261144486 NPQDQMVFNYOLGO-LDBRAYGESA-N 455.534 2.553 0 1 JFAF COC(=O)c1ccc2nc([C@@H](NS(=O)(=O)c3ccc(CNC(C)=O)cc3)C(C)C)[nH]c2c1 586933219 NULMXDYTHAIWRT-FQEVSTJZSA-N 458.540 2.661 0 1 JFAF COc1cc(CNC(=O)c2cc(-c3nnn(C[C@H]4CC[C@H](CO)CC4)n3)cc(C)n2)ccc1F 653688587 ZQWKCFWNFBEHOO-QAQDUYKDSA-N 468.533 2.920 0 1 JFAF C[C@H]1C[C@H](C)CN(c2ccccc2CNC(=N)NC(=O)c2ccc(C[C@H](N)C(=O)O)cc2)C1 653850159 KHBXAOMQJPOSSQ-FIKGOQFSSA-N 451.571 2.578 0 1 JFAF COc1cccc2c3c(cnc12)CCN[C@]3(C)c1c(C)[nH]c(C(=O)NCC(OC)OC)c1C 963032386 IPHDDYDHYWRXSU-RUZDIDTESA-N 452.555 2.946 0 1 JFAF CNC(=O)Nc1ccc2c(c1)CC[C@]21NC(=O)N(CC(=O)N(Cc2ccccc2)[C@@H](C)C2CC2)C1=O 1857745323 LVVCZEJBVPEPGJ-SOKVYYICSA-N 489.576 2.959 0 1 JFAF Cc1ccc(S(=O)(=O)NC[C@H]2C[C@H]3CCN2C[C@H]3CN2CCN(c3ccc(F)cc3)CC2)cc1 2356298028 NMZFYPJXSUMXRW-TZBSWOFLSA-N 486.657 2.945 0 1 JFAF CN1CCN(C(=O)C2=C[C@H](c3ccc(Br)cc3)C[C@H](OCCCCO)O2)CC1 13656903 OVYFWPQKJLRJHK-FXAWDEMLSA-N 453.377 2.726 0 3 JFAF COc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1N1CCN(C)CC1 13033094 XFDSGNPQDSSLBH-UHFFFAOYSA-N 473.473 2.965 0 1 JFAF CC[n+]1ccccc1CN(C(C)=O)C(=O)OCCOCCOC(=O)NCCCc1ccccc1 13446983 BQFWECUTXCRNIS-UHFFFAOYSA-O 472.562 2.855 0 1 JFAF CCc1cc(Nc2cc(=O)n(CCN3CCN(C(=O)c4ccccc4)CC3)c(=O)[nH]2)ccc1C 13674982 YLTNZSAWERXYOE-UHFFFAOYSA-N 461.566 2.609 0 1 JFAF CCc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(N)nc3)cc2)cc1 26189770 REYSXKCQMOFODI-NRFANRHFSA-N 470.595 2.599 0 1 JFAF Cc1ccccc1C(=O)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 28653123 FZCNTYSJWSUZAU-IBGZPJMESA-N 464.501 2.713 0 1 JFAF COc1ccccc1N1CCN([C@@H](C)CCN2C(=O)N[C@@H]3c4ccccc4N(C)[C@@H]3C2=O)CC1 40974245 FDMDECVFGKSBKB-GLYQVZKVSA-N 463.582 2.707 0 1 JFAF COc1ccccc1N1CCN([C@H](C)CN2C(=O)[C@@H]3Oc4ccccc4[C@H]3N(C)C2=O)CC1 40977564 KBWDMAMVHIUPPZ-NLSFWIRASA-N 450.539 2.602 0 1 JFAF COC(=O)c1cc(-c2ccc(I)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1 66066522 QWETXVDAMAIHOT-UHFFFAOYSA-N 483.287 2.578 0 1 JFAF C[C@@H]1CCCN1C(=O)CN1CCC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O 73161018 BERKDNHLOJHVOM-QRWLVFNGSA-N 463.987 2.773 0 1 JFAF CC(=O)NCSC[C@H](NC(=O)c1csc(-c2ccccc2)n1)C(=O)OCC(C)(C)N(C)C 82071183 HHQOSEUZSQOZEU-SFHVURJKSA-N 478.640 2.619 0 1 JFAF CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CCSC 82167900 WYWUUWBRZAVHSR-VXKWHMMOSA-N 490.670 2.518 0 1 JFAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](C)[C@H](O)c2ccccc2)N(C(=O)CN(C)C(=O)c2ccccc2)C1 82198686 SNJPFSFFOLUQQH-OKJKUSBXSA-N 495.620 2.783 0 1 JFAF Cc1ncsc1CCn1c(=O)c(NC(=O)c2ccco2)c2n(c1=O)[C@H](c1ccccc1)CN2 82210066 CXRBQULBFXKNSF-INIZCTEOSA-N 463.519 2.878 0 1 JFAF O=C(Cc1cccs1)N[C@@H]1CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@@H]1O5 89465033 WRHNLIOZZWRRPX-XJGCBDDUSA-N 466.603 2.745 0 1 JFAF Cc1nc(N[C@H](C)C2CC2)nc(N[C@@H]2C[C@H](C(C)(C)O)[C@@H](O)[C@H]2O)c1-c1nc2cnccc2s1 95555030 NMLACNODTDXQST-XHMIZYAZSA-N 484.626 2.960 0 1 JFAF CN(C)C(=O)c1ccc(-c2ccc([C@H]3[C@@H](CO)N4C(=O)CN(C(=O)C5CCCC5)C[C@H]34)cc2)cc1 95797797 PAWNIYXGPIHGKI-DGWZTRNLSA-N 475.589 2.743 0 1 JFAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CC3)ccc2O[C@H]1CN(C)Cc1ccncc1 95849890 QDSHHCHLIAQNJH-RHGYRFJNSA-N 466.582 2.782 0 1 JFAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)CC1CC1)CC31CN(C(=O)CC2CC2)C1 95865430 GAHMWDZPCUOENV-OAQYLSRUSA-N 451.567 2.743 0 1 JFAF CCCC(=O)N1CC2(C1)CN(C(=O)Cc1ccccn1)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12 95868696 BKHHYQOOJNZVGG-NRFANRHFSA-N 462.550 2.570 0 1 JFAF COc1ccc(CN2C[C@@H](O)COC[C@@H]3O[C@H](CC(=O)N4CCc5ccccc5C4)CC[C@H]32)cc1 95885527 MWUVOMKQDMDDFC-ZJHRHMSFSA-N 480.605 2.780 0 1 JFAF C=CC(=O)Nc1ccc(-n2c(=O)cnc3cnc(Nc4ccc(N5CCOCC5)cc4)nc32)cc1 96933664 CHFSRPYBDAIBQR-UHFFFAOYSA-N 469.505 2.880 0 1 JFAF Cn1cc(C2=C(c3nn(CCCCN4CCOCC4)c4ncccc34)C(=O)NC2=O)c2ccccc21 103233892 LSDXOZDAYQCMIO-UHFFFAOYSA-N 484.560 2.603 0 1 JFAF O=C(Nc1ncc(Br)s1)[C@@H]1[C@@H]2CC[C@H]([C@H]1C(=O)NC[C@H]1CCCN1)C21CC1 168534085 VSXZBCGBSBMNNA-GGUBGCTKSA-N 453.406 2.765 0 1 JFAF COc1ccccc1N1CCN([C@@H](C)CN2C(=O)[C@H]3Oc4ccccc4[C@@H]3N(C)C2=O)CC1 169291378 KBWDMAMVHIUPPZ-RTFZILSDSA-N 450.539 2.602 0 1 JFAF COc1ccc([C@H]2CN=C3C(=O)c4c(CCN)cn(S(=O)(=O)c5ccc(C)cc5)c4C(=O)[C@H]32)cc1 169729568 MLMNRERCAXVMHL-IRLDBZIGSA-N 491.569 2.777 0 1 JFAF COc1ncc(-c2ccc3c(c2)CCn2c-3cc(OC[C@@H]3COc4ncccc4O3)nc2=O)cn1 220230127 NBZDVEZTZOFDOI-GOSISDBHSA-N 471.473 2.546 0 1 JFAF Cc1ccc(/C=C\S(=O)(=O)NCc2nc3cc(I)cnc3[nH]2)cc1 586940752 FGBAKOYHQRCQIO-SREVYHEPSA-N 454.293 2.961 0 1 JFAF CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4c(Br)c(F)ccc4[nH]3)cc2)CC1 586957316 YCQJUGKKJSCZLK-UHFFFAOYSA-N 481.347 2.984 0 1 JFAF COC(=O)[C@@H]1Sc2cc(=O)n(-c3ccc(OC)cc3)nc2[C@@]12NCCc1cc(Cl)ccc12 963392072 XQQLOVFYZCUHFF-JTHBVZDNSA-N 469.950 2.931 0 1 JFAF O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CCO[C@@H](CO)C2)c(-c2cc[nH]n2)c1 1772592229 CGBWPZREDCDGKW-MRXNPFEDSA-N 463.416 2.820 0 1 JFAF Cn1cc(NC(=O)c2cc(NC(=N)c3cnc4ccccc4c3)cn2C)cc1C(=O)NCCC(=N)N 1857605945 ZCBZTVZNVHVOIZ-UHFFFAOYSA-N 485.552 2.657 0 1 JFAF CC(C)[C@H](C)[C@H](O)C[C@H](C)[C@@H]1CC(=O)[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356800458 QCFFWBXVVDQIHE-UNADEUJFSA-N 480.686 2.777 0 1 JFAF CN1[C@H]2CCN(Cc3cn(C)c4ccccc34)[C@H]2C(=O)NC[C@H]1CCC(=O)NCc1cccs1 2356817210 DISIVOHXIWCDQJ-HFRGRHLUSA-N 479.650 2.710 0 1 JFAF N=C(N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(N3CCCC3)c2=O)cc1 13526936 AUNNCOHIIPLPMX-UHFFFAOYSA-N 464.957 2.764 0 1 JFAF COc1cc2c(c(OC)c1OC)[C@H](c1ccc3c(c1)OCO3)[C@]1(OC(C)=O)C(=O)OC[C@@H]1C2 14435323 SEMJADKBFZYYKQ-CCQPRUGESA-N 456.447 2.604 0 1 JFAF biogenic CN(C(=O)CNC(=O)CN1CCOCC1)c1ccc(Cl)cc1C(=O)c1ccccc1Cl 26648048 ZXTHKYPHFJPPMK-UHFFFAOYSA-N 464.349 2.636 0 1 JFAF OC[C@H]1O[C@H](n2ncc3c(SC/C=C/c4ccc(Cl)cc4Cl)ncnc32)[C@H](O)[C@@H]1O 48999809 DQSIULHPXHEHRH-YSSIFNGJSA-N 469.350 2.550 0 1 JFAF OC[C@H]1O[C@@H](c2cc(Cc3ncc(-c4cccs4)s3)c(Cl)cc2F)[C@H](O)[C@@H](O)[C@@H]1O 71295684 LBCLKWDVBSYFEI-RHFUSZHNSA-N 471.959 2.770 0 1 JFAF CSc1ncccc1C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@H](C)CO 82196980 FDSBWANIPIGHOB-SLYNCCJLSA-N 457.596 2.533 0 1 JFAF CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CC(C)C 82235305 ZCLMYWJYACDXSE-VXKWHMMOSA-N 458.603 2.503 0 1 JFAF CCCC[C@@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cccc(Cl)c2C1=O 82236703 MOBAVQFLWLAJBE-VGOFRKELSA-N 479.021 2.768 0 1 JFAF CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1C(C)C 82236779 CHMSSYANUUEUPM-PZJWPPBQSA-N 479.021 2.766 0 1 JFAF CN(C(=O)Cc1ccc(-n2cnnn2)cc1)C1CCN(Cc2ccc(C(F)(F)F)cn2)CC1 84604673 RNCKTWHQXIORDB-UHFFFAOYSA-N 459.476 2.742 0 1 JFAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(Cc1cccnc1)[C@H](C)CO2 95680417 STPCRNJFRZDVRB-GLDPYIMESA-N 484.597 2.673 0 1 JFAF COc1cccc(S(=O)(=O)N2CC3(CCN(C)CC3)c3c(n(C)c4cc(OC)ccc34)[C@@H]2CO)c1 95796167 KBTZKDLFUBOOBV-QHCPKHFHSA-N 499.633 2.897 0 1 JFAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccc(Cl)cc2)O1)Nc1nccs1 95886079 LKFFAURRJBNZDA-MKXGPGLRSA-N 451.976 2.935 0 1 JFAF CC(=O)c1nnn(-c2cnn(-c3ccc(OC(F)(F)F)cc3)c(=O)c2Br)c1C 103235293 ALYLRIMVNLDIBB-UHFFFAOYSA-N 458.194 2.985 0 1 JFAF N=C1ON=C(N)[C@@H]1[C@H](CS(=O)(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1 137906264 KUOBJWFPGDSYLK-GJZGRUSLSA-N 476.363 2.505 0 1 JFAF CCCCO[C@@H]1C[C@@H](C(=O)NC[C@@H](O)c2ccccc2)N(C(=O)Cc2ccccc2OC)C1 299879504 KUDKCCUVZRRWGA-XPWALMASSA-N 454.567 2.874 0 1 JFAF CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4c(F)cnc(Cl)c4[nH]3)cccc12 586934201 CMJIKNOJRUEXPU-CQSZACIVSA-N 490.948 2.865 0 1 JFAF CCCC(=O)Nc1ccc(OC[C@H](O)CNC(C)C)c(-c2ccc3c(O)nc(O)nc3n2)c1 587369752 OJGLDRBHJSIHRP-OAHLLOKOSA-N 455.515 2.579 0 1 JFAF CCOC(=O)[C@H](OC(=O)c1cnn(C)c1)[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587581736 MDFYRWMCCGCLOD-XZOYJPPVSA-N 466.446 2.635 0 1 JFAF O=C(c1cc(-c2cccnc2)[nH]n1)N1CCO[C@]2(CCCCc3ccccc3OCCNC2=O)C1 618018207 WDGXBEUQACZGCA-AREMUKBSSA-N 475.549 2.605 0 1 JFAF COc1ccc(S(=O)(=O)Nc2c(C(=O)N3CCN(c4ncccn4)CC3)oc3ccccc23)cc1 621478536 XKPPMZHNTNHFOM-UHFFFAOYSA-N 493.545 2.995 0 1 JFAF Nc1ncc(-c2ncccc2C(F)(F)F)nc1C(=O)Nc1ncccc1N1CCC(N)CC1 1772641480 KYJCVYZGCYEQEA-UHFFFAOYSA-N 458.448 2.714 0 1 JFAF CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@@H](CCN2C(=O)[C@@H](CC(C)C)N(C)C)Oc2ccc(cc2)C=CNC1=O 2356472967 OQVPDRWFFWWCTP-IZFXNUPESA-N 484.641 2.643 0 1 JFAF CC1=C(CO)C(=O)O[C@@H]([C@]2(C)O[C@]34CC[C@H]2[C@@]3(C)CC[C@H]2[C@H]4C[C@H](O)[C@@]3(O)CCCC(=O)[C@]23C)C1 2356512362 YWJMSSUOWWLAFE-UWQVLIEXSA-N 488.621 2.836 0 1 JFAF O=C(COc1ccccc1)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(NS(=O)(=O)c2cccs2)c1=O 25233499 SBMCORVLOKACBI-SJORKVTESA-N 485.587 2.735 0 1 JFAF biogenic COc1ccc2nccc(N(C)CC3(O)CCN(CCc4ccc5c(c4)OCCO5)CC3)c2n1 45191138 VNUCRLUEMHUQSP-UHFFFAOYSA-N 464.566 2.915 0 1 JFAF CCCNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c2ccccc12)C(=O)NCCC 49050450 QQUHKMXBYGMSKA-SFHVURJKSA-N 453.992 2.973 0 1 JFAF CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cncc(C(F)(F)F)n3)CC2)(C(C)C)C1 71282369 CHFJPWYYMLQDHW-KCESLBEFSA-N 499.578 2.732 0 1 JFAF COc1cc([C@H]2Oc3cc([C@H]4Oc5cccc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CN)ccc1O 72176163 RWAYZYCBHONLAA-HKTJVKLFSA-N 465.458 2.624 0 1 JFAF CC(=O)NCSC[C@H](NC(=O)c1csc(Nc2ccccc2)n1)C(=O)OCC(C)(C)N(C)C 82084455 WSGSBYCCZSQSQS-SFHVURJKSA-N 493.655 2.695 0 1 JFAF CCCCO[C@H]1C[C@H](C(=O)NCCCSC)N(C(=O)CCNC(=O)OCc2ccccc2)C1 82219490 CWOUGSDQKYQIFG-LEWJYISDSA-N 479.643 2.958 0 1 JFAF CC[C@H](C)[C@@H](NC)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N/C=C\c2ccc(cc2)O[C@@H]1C(C)C 85508449 ARFZEJYVBXGWDN-JPMGNPHBSA-N 486.657 2.840 0 1 JFAF biogenic,in-vitro CCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@H]1C 95679967 JSWFHCQXYHYTBM-PNCHPQGNSA-N 489.613 2.794 0 1 JFAF CCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@H]1C 95688295 CVBFSTOITVMNSC-LZJOCLMNSA-N 462.591 2.959 0 1 JFAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2cccc(F)c2)O1)NCc1cccc(F)c1 95884763 WKDVSSRZFJFDJM-NEWJYFPISA-N 460.521 2.781 0 1 JFAF COc1ccccc1NC(=O)N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(Cl)cc2)O[C@@H]1CO 95904946 GSAJLXJRPSGHOX-NBHGPNQESA-N 498.001 2.747 0 1 JFAF COc1ccccc1-c1cn(CC[C@H]2CC[C@H](NS(=O)(=O)c3ccccc3C)[C@@H](CO)O2)nn1 95907556 BHQTUGZNJGQDAX-QMHWCDLVSA-N 486.594 2.539 0 1 JFAF COc1ncc(-c2cc(C3=Nc4c(C(C)(C)C)nn(CCO)c4C(=O)NC3)ccc2OC)c(OC)n1 96922843 WWDWOMMRJQGUCP-UHFFFAOYSA-N 494.552 2.520 0 1 JFAF Cc1ccc(Cn2cc(CN(C)C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)nn2)cc1 169322790 NYGDHYZXRBGCMG-HSZRJFAPSA-N 453.497 2.524 0 1 JFAF CC(C)(C)c1cc(Nc2nc(N3CCC[C@@]3(C)C(=O)N[C@@H]3CCCNC3)nn3cccc23)[nH]n1 169697100 GIRUEKBNVXPYQZ-GYCJOSAFSA-N 465.606 2.721 0 1 JFAF O=C(Cc1ccc(C(F)(F)F)cc1)Nc1cncc(C(=O)c2cn(C(CO)CO)c3ncncc23)c1 169707830 SVRGYCGJFAPZKA-UHFFFAOYSA-N 499.449 2.783 0 1 JFAF CCN(CC)CCCn1c(=O)c(=Cc2ccc(O)cc2)s/c1=C1\C(=O)Nc2ccc(C)cc21 299809276 LMALWFHFYIIKLC-KOGAEESUSA-N 463.603 2.636 0 1 JFAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]1(C)c1ccc(Cl)c(S(N)(=O)=O)c1 963152136 UHAUMZWNXYDPIO-DJJJIMSYSA-N 487.987 2.954 0 1 JFAF C[C@]1(CCN2CCCCC2)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1 963705249 QIQCMPLXVHTOHV-DPZBCOQUSA-N 465.594 2.891 0 1 JFAF Cc1nnc2sc(C(=O)NC3CN(N(C)c4ccc(C(F)(F)F)nc4)C3)c(N)c2c1C 1772587671 OMIPKKUSOYNUAP-UHFFFAOYSA-N 451.478 2.770 0 1 JFAF COc1c2n(cc(C(=O)NCc3ccc(F)c(Cl)c3F)c1=O)[C@H]1CCC[C@]13OCCN3C2=O 1772609961 RYJAPHDGYUHXTK-FPTDNZKUSA-N 479.867 2.626 0 1 JFAF O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccc2cc(Oc3ncc(C(F)(F)F)cn3)ccc2n1 1772637512 BHISWIJSLPNYSR-CYBMUJFWSA-N 452.414 2.753 0 1 JFAF CN1C(=N)N[C@@]2(c3cc(NC(=O)c4ncc(Cl)cc4F)ccc3F)CCC[C@H]2S1(=O)=O 1857750775 GYVDXWKQHSKJCJ-DNVCBOLYSA-N 469.901 2.813 0 1 JFAF S=C(NCc1ccco1)NC[C@@H]1C[C@H]2CCN1C[C@@H]2CN1CCN(c2ccccc2)CC1 2356297950 FIZWHXXPXLOYTB-GIWBLDEGSA-N 453.656 2.776 0 1 JFAF COC1=C(CO)C(=O)OC1=C1OC2=CCCN3[C@H]([C@H](O)CCCC(C)C)CCC[C@@H]3[C@H]2[C@@H]1CO 2356497373 LRXHFDHIHFRULZ-ZTPQHHQPSA-N 477.598 2.600 0 1 JFAF CC(C)CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](C=O)Cc1ccccc1)C(C)C 3824083 MWFNFXJJXCNWSP-NOOIUNMQSA-N 495.620 2.533 0 1 JFAF biogenic O=C1Nc2ccc(-c3ccco3)cc2C(=O)N2CC[C@H](NS(=O)(=O)c3cccs3)C[C@@H]12 3840435 MWJQNOQZNWXKAQ-YOEHRIQHSA-N 457.533 2.912 0 1 JFAF biogenic COc1ccc([C@H](CC(=O)O)Cc2cc(OCCc3ccc4c(n3)NCCC4)n(C)n2)cn1 3962007 QCJUNYWAVPPVAY-SFHVURJKSA-N 451.527 2.999 0 1 JFAF COc1ccc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCCN2CCCC2=O)c(OC)c1 4296290 GAAPODWBCWGBOQ-LADGPHEKSA-N 451.523 2.924 0 1 JFAF CCOP(=O)(CC(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@H](CO)CC(C)C)OCC 4500109 ZOKDZQSQNDGOHT-FDFHNCONSA-N 498.557 2.962 0 1 JFAF COc1cc([C@H]2c3cc4c(cc3[C@@H](OCCN(C)C)[C@@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O 5811957 ZGHKEJXIWOMFNA-DQAOFOOOSA-N 471.506 2.692 0 1 JFAF CN(C1CCCCC1)[C@@H](CCC(=O)O)C(=O)N1CCCC[C@H]1CCOC1CCN(C(=N)N)CC1 13473960 HCHRFTFHZHSKTG-UNMCSNQZSA-N 479.666 2.630 0 1 JFAF CC(C)(N)C(=O)N[C@H](CCCc1ccccc1)C(=O)N1CCC2(CC1)C[C@@H](C(N)=O)c1ccccc12 28705995 OBBNUYJPDLWHID-ISKFKSNPSA-N 490.648 2.764 0 1 JFAF O=C(Nc1cccc(C(=O)O)c1)Nc1cc2c(cc1Cl)nc(O)n1nc(C(=O)O)c(C(=O)O)c21 29060947 QSAIVGPTRMYMOY-UHFFFAOYSA-N 485.796 2.980 0 1 JFAF COC(=O)[C@H](Cc1cn(Sc2ccccc2)c2ccccc12)NC(=O)[C@H](N)CCCCN 29398791 NEDRMRCSPQKSHL-RTWAWAEBSA-N 454.596 2.853 0 1 JFAF O=c1cc(-c2ccc3c(c2)OCCO3)oc2cc(OCCNCCCN3CCOCC3)cc(O)c12 40951587 DGBGMRLCANYRIR-UHFFFAOYSA-N 482.533 2.628 0 1 JFAF C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CC=C[C@@H]1c1cccc(Cl)c1)c1ccc(-n2cccn2)cc1 43101620 GZGYPOLQWKTPLV-HKDUHGGJSA-N 480.952 2.564 0 1 JFAF Cc1ccccc1-c1nc(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCN(C)CC2)co1 82069113 WDBITRIDJPKGBI-XMMPIXPASA-N 489.620 2.745 0 1 JFAF O=C(CCc1cccnc1)Nc1c2n(c(=O)n(Cc3ccc(Cl)c(Cl)c3)c1=O)CCN2 82204862 XXQITYWOXOOUMP-UHFFFAOYSA-N 460.321 2.757 0 1 JFAF COc1ccccc1CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)NCCO 82213424 CCQYMEKYFPUJNR-PKTZIBPZSA-N 468.594 2.830 0 1 JFAF O=C(NCCCCc1nc2nc(N3CCC[C@@H](O)C3)ccc2[nH]c1=O)OCc1ccccc1 82231349 VJSFWSUCGQMCIV-GOSISDBHSA-N 451.527 2.528 0 1 JFAF C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(c2cccc(C)n2)CC1 95561902 NUNGLKIUBOOREC-QHCPKHFHSA-N 493.608 2.806 0 1 JFAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c1ccccc1F)O2 95732695 HDXAYIIPFHKWCX-HRXKBLKTSA-N 491.585 2.795 0 1 JFAF CCNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4ccc(F)cc4)cc3C(=O)N2C)O1 95888846 CRIFRMPHKNYZEP-KAGYGMCKSA-N 469.513 2.985 0 1 JFAF Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CCn3cc(C4CCCCC4)nn3)O[C@@H]2CO)cc1 95907396 KKJRIMILRIWLLJ-XKCSPQBFSA-N 462.616 2.911 0 1 JFAF COc1ccccc1-c1cn(CC[C@@H]2CC[C@H](NS(=O)(=O)c3ccccc3C)[C@@H](CO)O2)nn1 95907559 BHQTUGZNJGQDAX-GREBRCKQSA-N 486.594 2.539 0 1 JFAF C/C=C/C=C/C(=O)N[C@@H](CC(=O)N[C@H](C(=O)[C@@H]1C(=O)N(C)C(=O)[C@H]1CC)C(C)C)c1ccccc1 101006209 LNGGANUOJVYMFR-FWSGWPPVSA-N 481.593 2.717 0 1 JFAF COc1cc(Nc2nc(NC3CCOCC3)c(C(C)C)nc2C(N)=O)ccc1N1CCN(C)CC1 113476381 XNHPFRKBDONKHT-UHFFFAOYSA-N 483.617 2.794 0 1 JFAF O=C1CN(C(=O)N2C[C@H](NC(=O)c3ccccc3)C[C@H](c3ccc(C(F)(F)F)cc3)C2)CCN1 114341442 UAUTWCDATBSBAX-AZUAARDMSA-N 474.483 2.845 0 1 JFAF CN(CC(=O)Nc1ccc(Br)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F 140431515 AOYBWTUCBURAEE-FQEVSTJZSA-N 480.313 2.777 0 1 JFAF CCOC(=O)[C@@H]1[C@H](c2ccsc2)N(N=O)[C@@H](c2ccsc2)[C@H](C(=O)OCC)S1(=O)=O 169306022 VLRFWCWPRLFTPR-YHUYYLMFSA-N 472.566 2.867 0 1 JFAF CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2ccccc2[C@H]1C(=O)Nc1cccc2c1ccn2C)C(C)C 211021782 UPXIKBFAEMLHBX-DPSWKAHMSA-N 475.593 2.949 0 1 JFAF Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)[C@H](CC(C)C)C(=O)N2 299875135 CNMVMNABZPYIIV-SDUSCBPUSA-N 496.652 2.977 0 1 JFAF COc1cccc(CO[C@@H]2C[C@H](C(=O)NC[C@@H](O)c3ccccc3)N(C(=O)c3ccco3)C2)c1 299886050 WMHYJCUJCBVDRN-DNVJHFABSA-N 464.518 2.938 0 1 JFAF COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)N[C@@H](C)C(N)=O)C2CCCCC2)cc(OC)c1OC 653915941 BSEGFSPXHHVCOJ-BPXKWBHBSA-N 489.613 2.747 0 1 JFAF CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@H]1c1sc(C)nc1C 962042322 HPCQZNRNDVHHPQ-RJGXRXQPSA-N 492.601 2.541 0 1 JFAF CN[C@@H](C)C(=O)Nc1cc(-c2ncnc3nc(C)n(C)c23)cc(NC(=O)c2ccc(Cl)cn2)n1 1772621647 IJFBEHQRNFJTIY-NSHDSACASA-N 479.932 2.581 0 1 JFAF CC(=O)NCCNC(=O)C[C@@H]1c2nc(-c3ccccc3)sc2C[C@@H]2[C@](C)(CO)[C@@H](O)CC[C@@]12C 2356309435 HJWDWUVWJPBFKA-BPSUIPMCSA-N 485.650 2.868 0 1 JFAF CC(C)[C@@](O)(CO)CC[C@@H](C)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356485818 UIFHHMHOQPQDQO-UILUMCJTSA-N 482.702 2.714 0 1 JFAF CC1=CCC[C@H](O)Cc2nc(co2)C(=O)N[C@H](C)C(=O)O[C@@H](C(C)C)[C@H](C)C=CC(=O)NCC=C1 2356501611 HYYZDUUXSSRJQZ-FDGPYGQJSA-N 487.597 2.869 0 1 JFAF CC(=C[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1)[C@@H]1OC(=O)C=CCCC=C[C@@H](O)C[C@@H]1C 2356511499 JFGZTRUDLAEIRJ-UMMHHHEXSA-N 475.582 2.537 0 1 JFAF O=C(NCC(=O)N(C[C@@H]1CCCO1)[C@@H](C(=O)NC1CCCC1)c1ccc(F)cc1)c1ccco1 4388737 DAOSYXRDGZSNHW-NZQKXSOJSA-N 471.529 2.956 0 3 JFAF COc1ccccc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)N[C@@H]1CCCCNC1=O 4077373 YQHQAAGUSVBOSM-UNWVZKJWSA-N 450.539 2.638 0 1 JFAF O=C1CC2(CC[C@H](O)C2)CC(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1 13650159 OXWHAAOUFXSEQT-SFHVURJKSA-N 456.612 2.879 0 1 JFAF N=C(N)c1cccc(C(=O)N[C@@H](C(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc2)c1 27763821 IBWGEULGEOTIMC-XMMPIXPASA-N 455.562 2.786 0 1 JFAF CCOC(=O)/C=C/[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C 28103449 XNEPBQIGTXBBAZ-OVYZDNIJSA-N 455.596 2.691 0 1 JFAF CC(=O)[C@H]1CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)c3cccnc3)[C@]12C 33832996 OQFVSKGDZKMZEH-VTRIVDSLSA-N 469.578 2.976 0 1 JFAF biogenic CCCCO[C@H]1C[C@@H](C(=O)NCCCSC)N(C(=O)CCNC(=O)OCc2ccccc2)C1 82219495 CWOUGSDQKYQIFG-SFTDATJTSA-N 479.643 2.958 0 1 JFAF Cc1cccc(S(=O)(=O)N[C@@H]2CC[C@H](CCNC(=O)Nc3cc(F)ccc3F)O[C@@H]2CO)c1 95675803 GELVUGAWQDMXAC-OZOXKJRCSA-N 483.537 2.672 0 1 JFAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(Cc2cncnc2)C[C@H]1C 95686929 LHWXHFFXRZHCFZ-YTZAWJCFSA-N 481.597 2.831 0 1 JFAF O=C(CN1C(=O)Cc2ccccc21)N1CCN(c2scnc2-c2nc3ccccc3[nH]2)CC1 143571539 BDANYOOWQHBQMA-UHFFFAOYSA-N 458.547 2.924 0 1 JFAF O=C(COc1cc2oc(-c3ccc4c(c3)OCCO4)cc(O)c-2c(=O)c1)OCCCCO[N+](=O)[O-] 169730184 HVLKPLLIROQAKJ-UHFFFAOYSA-N 487.417 2.799 0 1 JFAF CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)CN2C(=O)CCc3cc(Cl)ccc32)CC1 261097096 FOTKDIPZHXYRCS-RZDIXWSQSA-N 456.008 2.622 0 1 JFAF O=C(Nc1ccccc1)C(=O)Nc1ccc(NC(=O)[C@@H](c2ccccc2)S(=O)(=O)O)cc1 473083455 BRRUMGCEXUZXQG-LJQANCHMSA-N 453.476 2.831 0 1 JFAF CCS(=O)(=O)NCCCc1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 586944713 YGXKHFPZEUTASI-UHFFFAOYSA-N 456.977 2.889 0 1 JFAF Nc1ncc(-c2cc([C@H]3[C@H]4CN(C5COC5)C[C@H]43)nc(N3CC4CC3C4)n2)cc1OC(F)(F)F 653752857 DLQXECFBDCEYHS-MEJJKBAISA-N 474.487 2.662 0 1 JFAF COc1cc2c(cc1OC)C(=O)[C@@H](Cc1cc[n+](Cc3nc4ccccc4o3)cc1C(N)=O)C2 1857538455 ZUKMNALKBKPUEP-KRWDZBQOSA-O 458.494 2.877 0 1 JFAF Cc1occc1[C@@H]1CC[C@@H]2[C@H](CC=C3C[C@H](O[C@@H]4C[C@H](O)[C@H](O)[C@H](C)O4)[C@@H](O)C[C@@]32C)C1=O 2356486899 IISGRULJTJEYQC-PWZISNEQSA-N 460.567 3.000 0 1 JFAF COC(=C[C@H](C=CC=C(OC)C(=O)O)[C@@H](C=CC=C(OC)C(=O)O)C=C(OC)OC)OC 2356732637 LVNCRDSEESDLJQ-HOTGVXAUSA-N 454.472 2.829 0 1 JFAF COC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1C=C[C@H](n2cnc3c(N)ncnc32)C1)Oc1ccccc1 3637158 JQCWHQXHFADPTJ-ARMFTFSRSA-N 472.442 2.881 0 1 JFAF NC(=O)CN1CCCN(c2ncccc2CNc2nncn2-c2cccc(Cl)c2Cl)CC1 29126331 DTFRXXKIBRYMQX-UHFFFAOYSA-N 475.384 2.579 0 1 JFAF C[C@H]1C[C@@]2(C)CC(=O)[C@@H]1[C@H]1C(=O)N(CCCCN3CCN(c4ccc(F)cc4)CC3)C(=O)[C@@H]12 40899379 ZTVYIRQACQTQIN-CQQXLWMASA-N 455.574 2.964 0 1 JFAF CCOC(=O)[C@H](C)NP(=O)(N[C@@H](C)C(=O)OCC)c1ccc(-c2nc(N)sc2SC)o1 40934945 SFDDAEPOPNIHLW-QWRGUYRKSA-N 490.544 2.608 0 1 JFAF OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3nnc(-c4cc5ccccc5cn4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O 45338146 YTHBFDUHBKYYQI-IFPLKCGESA-N 499.976 2.512 0 1 JFAF COC[C@H]1O[C@@H](OCCc2ccccc2)[C@H](NCCN)[C@@H](OCc2ccc3ccccc3c2)[C@@H]1O 64415711 UGHKLNGSGPLSMU-JQPIIJRMSA-N 480.605 2.633 0 1 JFAF COP(=O)(C/C=C/Cn1cc(Br)c(=O)n(C(=O)c2ccccc2)c1=O)OC 66113264 UMLFRXVYKQIJHW-VOTSOKGWSA-N 457.217 2.503 0 1 JFAF COC(=O)[C@H](CCCCNC(=O)Nc1cccc(F)c1)NC(=O)CCc1nc2ccccc2c(=O)[nH]1 69061742 SIMOZNJWDATUOD-FQEVSTJZSA-N 497.527 2.645 0 1 JFAF COCOCC1CCN(S(=O)(=O)c2ccc(NC(=O)c3cc(C(F)(F)F)nn3C)cc2)CC1 84723824 GEDVHLRDSLORED-UHFFFAOYSA-N 490.504 2.712 0 1 JFAF CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(C(=O)Cc2ccccn2)C[C@@H]1C 95681020 UMAALUPBQRCOPL-RHGYRFJNSA-N 482.581 2.615 0 1 JFAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cncnc3)cnc2O[C@H]1CN(C)C(=O)c1ccccc1F 95703144 QKDPMQTZIUPYOF-MFEFFIJZSA-N 493.539 2.670 0 1 JFAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(S(C)(=O)=O)CC31CCN(C(=O)C2CCCC2)CC1 95867837 UBJYUKMAXHHYHD-NRFANRHFSA-N 489.638 2.546 0 1 JFAF COc1ccccc1CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccccc2)O1 95884957 KHVVARGQEBVRBN-GBAAUQCPSA-N 483.565 2.543 0 1 JFAF O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccncc1 95901917 CSQKNNUUWCECGY-YALMDMJRSA-N 480.565 2.847 0 1 JFAF CN(C)[C@@H]1CCN(S(=O)(=O)c2ccc(OCC3CC3)c(-c3cn(C)c(=O)c4[nH]ccc34)c2)C1 146447655 GFLRSOLIMCICHB-QGZVFWFLSA-N 470.595 2.647 0 1 JFAF CS(=O)(=O)c1ccc(-c2cnc(C[C@]3(O)CC[C@@H](O)[C@@H](O)C3)nc2-c2ccc(F)cc2)cc1 169296682 MXMZTPRREUJMTC-DPLHUUCSSA-N 472.538 2.533 0 1 JFAF CC(=O)O[C@@]12C=C(C)[C@H]([C@@H](C)C1)[C@@H]1C(=O)N(CCCN3CCN(c4ccccc4)CC3)C(=O)[C@@H]12 169370918 WYGBIRAMGFCIIV-FVKFLPKLSA-N 465.594 2.718 0 1 JFAF CN(C)S(=O)(=O)c1cccc2nc(-c3sccc3S(=O)(=O)NCc3ccco3)[nH]c12 586945579 IVIREDBXSPPMFI-UHFFFAOYSA-N 466.566 2.613 0 1 JFAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3C[C@H]4[C@H](C3)C4(Cl)Cl)n2)cc1OC(F)F 653754863 CODOOMHJQTTXAQ-CYDGBPFRSA-N 485.322 2.940 0 1 JFAF COC(=O)[C@]1(CC(=O)c2ccnn2C)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962958981 QWQTYTLZXXCRJD-OAQYLSRUSA-N 451.445 2.732 0 1 JFAF CCOC(=O)CC[C@@]1(c2cc(OC)c(OC)c(OC)c2)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963466656 DLEPGKFOROKFKT-GKVSMKOHSA-N 473.522 2.912 0 1 JFAF O=C(Nc1ccc(C2=NCCN2)cc1)[C@H]1CC[C@H](C(=O)Nc2ccc(C3=NCCN3)cc2)CC1 1772655218 NFKLSSOWOWDOIH-MXVIHJGJSA-N 458.566 2.770 0 1 JFAF CCN(C)c1nc(N(C)CCCN(C)C)nc2ccc(S(=O)(=O)Nc3c(C)nn(C)c3C)cc12 1911571363 LJIBYLINHOLTQW-UHFFFAOYSA-N 488.662 2.625 0 1 JFAF CC(=O)N1CCC(N[C@@H]2C[C@H](O)[C@@H](CO)[C@@H]2Cc2ccnc(-c3cccc(C(F)(F)F)c3)n2)CC1 2356660381 DQVZBVZTQBKFAC-GPJHCHHRSA-N 492.542 2.663 0 1 JFAF COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCCN1S(=O)(=O)c1ccc(C)cc1 26772101 FESZYSFJGXZGNV-XZOQPEGZSA-N 483.590 2.920 0 1 JFAF biogenic O=C(Nc1c2n(c(=O)n(Cc3ccccc3)c1=O)C[C@H](Cc1ccccc1)N2)c1ccncc1 82205347 MEMFYVCFHQOUMA-NRFANRHFSA-N 453.502 2.742 0 1 JFAF COc1ccc(CC(=O)N[C@H]2CC[C@]3(O)[C@@H]4Cc5ccc(O)c6c5[C@]3(CCN4CC3CC3)[C@@H]2O6)cc1 89465075 XGQDPCKDESSOSN-XJEBPPRFSA-N 490.600 2.692 0 1 JFAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)C1CC1)CC31CCN(C(=O)C2CCOCC2)CC1 95865523 LVIJRTQOHOJFKX-HSZRJFAPSA-N 495.620 2.759 0 1 JFAF COC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@@H]2N1C(=O)C1CCCC1 95881717 SPQKGDIXEATJCL-SYWGRWHUSA-N 462.546 2.872 0 1 JFAF CC(C)(C)n1cc([C@@H](O)[C@H]2CCCN(c3nnnc4cc(N5CCOCC5)ccc34)C2)cn1 148332068 BABRBUIWGWWIHG-JTSKRJEESA-N 451.575 2.763 0 1 JFAF COc1cccc2cc(C(=O)[C@H]3C(=O)C(=O)N(CCN4CCOCC4)[C@H]3c3cccs3)oc12 169690225 CPSXNUZSGKVUHX-PMACEKPBSA-N 468.531 2.787 0 1 JFAF Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@@H](N)[C@]2(CCO2)CC1 209098185 XSGMTEFIPWCDQC-IVZQSRNASA-N 489.552 2.743 0 1 JFAF COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)Cc3ccccc3OC)C2)c1 299886022 WLOGIXIKOLHGAZ-GPXOXTDOSA-N 498.620 2.956 0 1 JFAF CC(=O)N1CCN(C(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccc(C)cc2)CC1 653843976 HNLMVIHBMBRMDY-UHFFFAOYSA-N 483.512 2.900 0 1 JFAF N[C@H]1CC[C@@]2(N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)c2ccccc21 963702589 KGTLEVGTTNTASK-MGDCHWCSSA-N 471.557 2.756 0 1 JFAF CN1CCN(Cc2ccc(-c3cn4c5c3=CNC(=NCCCCC[C@@H](O)CCCCC4)N=5)cc2)CC1 1772622940 JJXRAZVLEQHSOL-RUZDIDTESA-N 490.696 2.715 0 1 JFAF O=C(Nc1cccnc1)c1ccc(CNS(=O)(=O)c2ccc(N3CCC(O)CC3)cc2)cc1 1857580028 FHYIQGQCNNNRQX-UHFFFAOYSA-N 466.563 2.774 0 1 JFAF CCOC(=O)c1nc(NC(=O)Cn2cc(C(=O)C(=O)NC3CC3)c3ccccc32)sc1C 1857638275 KBDPIFXQDXUTMM-UHFFFAOYSA-N 454.508 2.683 0 1 JFAF COc1cc(NC(=O)C[C@H](C)S(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)cc(OC)c1 8673320 JXBOLHQDCLJVTP-AWEZNQCLSA-N 458.536 2.730 0 1 JFAF COC(=O)[C@H](c1ccc(OC)c(I)c1)N1C(=O)c2ccccc2C1=O 40763326 YUOIYMJQZGFDDO-HNNXBMFYSA-N 451.216 2.810 0 1 JFAF COc1c(-c2ccc3c(c2)CC[C@H]3NNS(C)(=O)=O)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C 59185427 LWUPFIBYTKEWJQ-OAQYLSRUSA-N 498.605 2.540 0 1 JFAF CCc1nc(C(=O)N[C@H](CSCc2ccccc2)C(=O)N[C@@H]2CCCCNC2=O)cs1 82071458 CEJMLJKOGSNOHK-IAGOWNOFSA-N 460.625 2.522 0 1 JFAF CCOc1ccccc1-c1nc(C(=O)N2CCC[C@H]2C(=O)N[C@@H]2CCCCNC2=O)cs1 82072945 NOAQTZFJSPEVID-AEFFLSMTSA-N 456.568 2.598 0 1 JFAF COc1cccc(CO[C@H]2C[C@H](C(=O)NCCO)N(C(=O)c3c(-c4ccccc4)noc3C)C2)c1 82214017 SNWIHRFOUDOJMB-FCHUYYIVSA-N 479.533 2.567 0 1 JFAF O=C1O[C@@H](CNS(=O)(=O)c2cccc3cccnc23)CN1c1ccc(N2CCOCC2)c(F)c1 95592140 IGYYSWWEABQOGM-SFHVURJKSA-N 486.525 2.514 0 1 JFAF Cc1ccc(S(=O)(=O)NCC[C@H]2CC[C@H](NC(=O)Nc3cccc(F)c3)[C@@H](CO)O2)cc1 95907276 VJMZOTWMGXBKQX-HLAWJBBLSA-N 465.547 2.533 0 1 JFAF C[C@H]1C=NC(S(=O)(=O)N2CC[C@@H]3[C@@H](CO)N(C)c4ccc(-c5ccc(F)cc5)cc4[C@@H]32)=N1 100136581 UQGZZSUIIYPYNY-YVUMSICPSA-N 456.543 2.825 0 1 JFAF COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)[C@@H]5CCOC(C)(C)C5)C4)c3C2)cc1C 113567433 BDDRMUBZULZMBJ-QUCCMNQESA-N 481.597 2.936 0 1 JFAF Cc1csc2nc(C(=O)NCc3cccc(OCCCSc4nc[nH]n4)c3)[nH]c(=O)c12 114402220 WPZMNBVWWODJJH-UHFFFAOYSA-N 456.553 2.902 0 1 JFAF COc1c(NCC2(O)CCC2)ncnc1N1CC[C@@H](Oc2ccc([C@H](C)NC(C)=O)cc2)C1 261133401 LPMRISLZMIBJIX-OXJNMPFZSA-N 455.559 2.667 0 1 JFAF N#CN1CC[C@@H](NC(=O)[C@H](CCCNC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)C1 621431556 OOJHVWXVZKSMGO-PKTZIBPZSA-N 493.564 2.660 0 1 JFAF O[C@](CN1CCC(c2nnc(-c3cccnc3)o2)CC1)(Cn1cncn1)c1ccc(F)cc1F 653762358 HTCUEBMNNSVJBG-HSZRJFAPSA-N 467.480 2.769 0 1 JFAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@@]1(C)c1ccc(Cl)c(S(N)(=O)=O)c1 963152134 UHAUMZWNXYDPIO-BFUOFWGJSA-N 487.987 2.954 0 1 JFAF Nc1ccc(C2=NN(C[C@H]3CC(Br)=NO3)C(=O)Cc3cc4c(cc32)OCCO4)cc1 1772656236 LURFMWXMDGGDRK-OAHLLOKOSA-N 471.311 2.674 0 1 JFAF NS(=O)(=O)c1ccc(Nc2ccnc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)n2)cc1 1911577191 KJQMAJCVWXRIHO-UHFFFAOYSA-N 473.458 2.687 0 1 JFAF O=C(N[C@@H]1C(=O)NC[C@H](O[C@@H]2CCCCO2)[C@H]1NC(=O)OCc1ccccc1)OCc1ccccc1 2356522514 JVARVLSMSVZSBM-AFXVXQJMSA-N 497.548 2.618 0 1 JFAF CC=C(C)C(=O)O[C@H](C)[C@](C)(O)C(=O)O[C@@H](C)[C@@H](OC(C)=O)c1cc(OC)c2c(c1)OCO2 2356611155 MGXBHXWLMRDDSL-OEDDDKJZSA-N 466.483 2.609 0 1 JFAF CC1(C)CC[C@]2(C1)[C@H](O)C[C@]1(C)C(=CC[C@@H]3[C@]4(C)C[C@H](O)C(=O)C(CO)(CO)[C@@H]4CC[C@]31C)[C@H]2O 2356751108 JHBHOQUCYCPBDF-AGOUUANTSA-N 490.681 2.988 0 1 JFAF COc1ccc(NC(=O)N2CC(=O)N3[C@H](CO)[C@@H](c4ccc(Br)cc4)[C@@H]3C2)cc1 95797282 MDIYKUMEFYKWKI-NSHGMRRFSA-N 460.328 2.661 0 3 JFAF O=C(OC[C@H](O)[C@@H]1O[C@H](c2ccccc2)O[C@@H](COC(=O)c2ccccc2)[C@@H]1O)c1ccccc1 254129407 PBDQBYAPPGCVBX-MZMYBFAWSA-N 478.497 2.905 0 3 JFAF CN(C1CCCCCC1)[C@@H](CC(=O)O)C(=O)N1CCCC[C@H]1CCOC1CCN(C(=N)N)CC1 3831807 DGFVROQLZQFXQN-UNMCSNQZSA-N 479.666 2.630 0 1 JFAF CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)Cc1ccccc1OC 4381465 XCPRGDDTKPVOST-HCUBDLJJSA-N 468.594 2.947 0 1 JFAF N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 6005298 CZSVFBDFDHGDNF-MZKUHISZSA-N 498.583 2.782 0 1 JFAF O=C(NCc1ccc(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)cc1)Nc1ccccc1 13782130 MMYBWDFBCFGBTQ-UHFFFAOYSA-N 465.487 2.967 0 1 JFAF C=C[C@](C)(O)CC[C@@H](O)[C@@](C)(O)C(=O)OCC(C)(C)CC1=C(O)C(=O)c2ccccc2C1=O 14454986 APQILVUKFNLFHA-AYCKEJKLSA-N 460.523 2.666 0 1 JFAF biogenic CCC[C@H](C[C@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C(N)=O)C(C)C 28394488 VPHKWUISYSWPPF-MXEMCNAFSA-N 463.619 2.916 0 1 JFAF CC1(C)Cc2c(N3CCOCC3)nc3sc4c(NCCN5CCOCC5)ncnc4c3c2C1 64549133 VMJDMKVIAXKXGU-UHFFFAOYSA-N 468.627 2.945 0 1 JFAF CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(-c4ccncc4)nc23)cc1 73315630 CZFKMQKYDMPGNP-UHFFFAOYSA-N 451.508 2.675 0 1 JFAF Cc1ncsc1CCn1c(=O)c(NC(=O)c2ccco2)c2n(c1=O)C[C@H](Cc1ccccc1)N2 82205382 HCBCWZOHLDYAPS-KRWDZBQOSA-N 477.546 2.900 0 1 JFAF CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1C(C)C 82235540 IKEVUKYIYDXKRY-GOTSBHOMSA-N 472.630 2.893 0 1 JFAF COc1ccc(-c2nc(Nc3cccc(C(=O)N[C@H]4CCNC4)c3)nc3[nH]cnc23)cc1OC 84633532 FYOMHIXUVJLPKS-KRWDZBQOSA-N 459.510 2.872 0 1 JFAF Cc1cnc(N[C@H](CO)c2ccccc2)nc1C1=CN=C(C(=O)N[C@H](CO)c2ccccc2)C1 87612973 KZZIHTIRYVIGCU-DHIUTWEWSA-N 457.534 2.966 0 1 JFAF COc1cccc(CC(=O)N[C@@H]2CC[C@@]3(O)[C@@H]4Cc5ccc(O)c6c5[C@]3(CCN4CC3CC3)[C@@H]2O6)c1 89465005 NDMFIPAPAHHNRM-SEFKNNQFSA-N 490.600 2.692 0 1 JFAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccncc3)cnc2O[C@@H]1CN(C)C(=O)C1CCC1 95701377 OGTSJSSKCCFVDH-PNLZDCPESA-N 452.555 2.622 0 1 JFAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(C)(=O)=O)c2O[C@H]1CN(C)CC1CCCCC1 95846659 IMAPSPJJRPXTJM-SPEDKVCISA-N 481.659 2.790 0 1 JFAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1cccnc1)CC31CN(C(=O)c2cccnc2)C1 95865529 BUVHCBPFLOHZTD-HSZRJFAPSA-N 469.545 2.910 0 1 JFAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccc(Oc3ccccc3)cc2)O1)N1CCOCC1 95885095 MHHGGSJJSYEMDJ-FDBFMKMFSA-N 496.604 2.837 0 1 JFAF CO[C@@H](CN(C)Cc1nccs1)[C@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(C)cc1 95899126 APKXKRHWPGHKNH-GGPKGHCWSA-N 455.646 2.606 0 1 JFAF O=C(c1nn(-c2cccc(N3CCCC3)c2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1 112942482 CFMPJEQUIFDTHZ-UHFFFAOYSA-N 478.574 2.899 0 1 JFAF COc1ccc(OC)c(-c2ccc3c(c2)CCn2c-3cc(OC[C@H]3COCCO3)nc2=O)c1 142957024 RYKVFDPZZFYMCH-LJQANCHMSA-N 450.491 2.945 0 1 JFAF C[C@@H]1OC(=O)c2c(O)cc(CCCn3ccnc3)cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@H]1C 201700083 ZLHXPXOXMJSBSC-YUKPGMHHSA-N 454.523 2.667 0 1 JFAF CCOCc1c(-c2cc3cc(C)cc(OC)c3s2)c2c(N)ncnn2c1C(=O)N1CCNC(=O)C1 218060260 XYPWOVIYTASZPA-UHFFFAOYSA-N 494.577 2.619 0 1 JFAF COc1cc(-c2nc3c(c(C(C)(C)S(C)(=O)=O)n2)OC[C@@H]2COCCN32)c2cc[nH]c2c1 218341354 ZSBKVDGAHDJYQD-ZDUSSCGKSA-N 458.540 2.511 0 1 JFAF O=C(NC[C@@H]1CC(Br)=NO1)[C@@H]1CCN(C(=O)OCc2cnc3ccccc3c2)C1 299838325 QDNRRFIKKDXIHB-CVEARBPZSA-N 461.316 2.807 0 1 JFAF Cc1cc(-n2cc(C(=O)N3CCN(C)CC3)c3ccc(=N[C@@H](C)c4ccc(F)cn4)[nH]c32)n[nH]1 1857617484 MFUMJAGTBAKMKI-INIZCTEOSA-N 462.533 2.574 0 1 JFAF N=c1cc(C(F)(F)F)c(-c2nc(N3[C@H]4CC[C@H]3COC4)cc(N3[C@H]4CC[C@H]3COC4)n2)c[nH]1 1857652278 HYTUTRSAZQVNSU-AJNGGQMLSA-N 462.476 2.705 0 1 JFAF COc1cc([C@H](c2cc(OC)c3c(c2)OCO3)[C@@H]2CO[C@H](O)[C@@H]2COC(C)=O)cc(OC)c1OC 2356689757 XQRMLHXAJPOICH-URFREJRNSA-N 490.505 2.726 0 1 JFAF CC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 765398 BGLVMSYYZMAOBC-XMSQKQJNSA-N 472.630 2.830 0 1 JFAF C[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 787424 IJRHNBQHEYOBDF-FDDCHVKYSA-N 499.011 2.573 0 1 JFAF O=C1Nc2ccc(-c3ccc4c(c3)OCO4)cc2C(=O)N2CCN(S(=O)(=O)c3cccs3)C[C@@H]12 4236038 XFXDRZCKPHKEOS-SFHVURJKSA-N 497.554 2.611 0 1 JFAF biogenic COc1ccc(-n2c(=O)c(-c3cc(F)cc(F)c3)nc3cnc(N4CCNCC4)nc32)cc1 4238500 FKMZOKSEMHZISC-UHFFFAOYSA-N 450.449 2.539 0 1 JFAF COc1ccc([C@H](CC(=O)O)NC(=O)CN2CC[C@H](CCc3ccc4c(n3)NCCC4)C2=O)cc1F 13436114 KBRCQTXEFPMTDE-UWJYYQICSA-N 498.555 2.701 0 1 JFAF CCO/C(O)=C1\C(COCCN[C@H](C)C(N)=O)=NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl 27656905 XUOMKISHGBYLJC-OYWKYGQJSA-N 479.961 2.611 0 1 JFAF CC[C@@H]1CCCCN1CCNC(=O)c1ccc2c(=O)n(Cc3ccccc3OC)c(=O)[nH]c2c1 28640169 XPYGUHBVZOVKHZ-HXUWFJFHSA-N 464.566 2.741 0 1 JFAF COc1ccccc1N1CCN([C@H](C)CN2C(=O)[C@H]3Oc4ccccc4[C@H]3N(C)C2=O)CC1 40977560 KBWDMAMVHIUPPZ-ZQMYSKGWSA-N 450.539 2.602 0 1 JFAF CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1Cc1ccccc1 82166567 IDQCIHTXNSFADN-RPBOFIJWSA-N 492.620 2.618 0 1 JFAF Cc1cccc2c1NC(=O)[C@@H](CC(C)C)N([C@H](CC(C)C)C(=O)NCCN1CCOCC1)C2=O 82235937 CAISPRJITREKTD-FGZHOGPDSA-N 472.630 2.667 0 1 JFAF COc1cc2c(c(OC)c1OC)-c1ccc(S(C)(=O)=O)c(=O)cc1[C@@H](NC(=O)[C@@H]1C[C@H]1C)CC2 95553207 CBCWYDFPKAXFFV-QBIMZIAESA-N 487.574 2.903 0 1 JFAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)C1CCCC1)CC31CCN(C(=O)CN(C)C)CC1 95665977 UWFNWXKQLMTVBV-HSZRJFAPSA-N 496.652 2.675 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2OC[C@@H](C)NC[C@@H]1C 95680737 UZOWISUZGKSXEH-NXHTTZLHSA-N 469.538 2.761 0 1 JFAF CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2OC[C@@H](C)NC[C@@H]1C 95688119 CIHWLOZLJDNWEW-DMPWYTOCSA-N 479.574 2.720 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCOCC2)Oc2ncc(-c3ccccc3)cc2C1=O 95703087 OKVFVEXXRJHKKI-YDIMBITNSA-N 481.593 2.854 0 1 JFAF O=C(NCC1CC1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@@H]2N1CC1CCOCC1 95881703 QQHZYPMPDOLVNZ-LJCOXQHRSA-N 495.595 2.571 0 1 JFAF O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccncc1 95901913 CSQKNNUUWCECGY-ASASOQJESA-N 480.565 2.847 0 1 JFAF COc1cc(C(=O)C(=O)N2[C@H]3CCC[C@H]2[C@H]2c4c(F)cccc4CCN2C3=O)cc(OC)c1OC 100405832 HVRRAMBFBJDLEB-SPEDKVCISA-N 482.508 2.924 0 1 JFAF CON(C)C(=O)c1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)c1 139696934 OERUFNRVNFYALF-ROUUACIJSA-N 492.580 2.775 0 1 JFAF CCOC(=O)[C@H]1CC[C@H](N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1 149204020 PWAFAKZKHMPKKP-KDYLLFBJSA-N 479.503 2.983 0 1 JFAF CC1=C(N2CCC3(CCN(C[C@H](c4ccc5c(c4C)COC5=O)N4CCC4)CC3)C2=O)COC1=O 206801708 INNQXLDDRZWTTJ-JOCHJYFZSA-N 479.577 2.558 0 1 JFAF CN(Cc1cnc2cc(Oc3ccc(-c4ccn[nH]4)cn3)ccc2c1)[C@@H]1CCN(C(=O)CO)C1 215842927 ZTWXFZSEBOQTMV-HXUWFJFHSA-N 458.522 2.837 0 1 JFAF CC1(C)[C@H]2CC[C@]1(C)C[C@H]2NC(=O)[C@@H](CC1CCC1)NC(=O)N[C@@H](CCCCN)C(=O)O 473113330 IUEFDVNIRHIKQG-RSNROMBLSA-N 450.624 2.758 0 1 JFAF Cc1ccc(NC(=O)CSCCc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cc1 586969910 BENWYADFGHTBSU-UHFFFAOYSA-N 474.608 2.807 0 1 JFAF Cc1n[nH]c(C)c1S(=O)(=O)N1CCC2(CC1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587609876 WIOLTAHNSXRZHG-LJQANCHMSA-N 469.519 2.917 0 1 JFAF CCN(C[C@@H]1NC(=O)[C@H]2CCCC[C@@H]2N1)C(=O)c1nn(-c2ccccc2C(F)(F)F)c(C)cc1=O 618015178 XAMZVKSMJGDKGN-KNBMTAEXSA-N 491.514 2.626 0 1 JFAF NC[C@]1(O)CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2cc[nH]n2)C1 1772593142 NDMQIPBLPKQZBH-HXUWFJFHSA-N 478.887 2.792 0 1 JFAF C[C@H]1O[C@@H](O[C@H](C)[C@]2(O)CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@@H](O)[C@@H]1O 2356368534 MAINMVKXEJVABX-WZXOXDLXSA-N 466.615 2.845 0 1 JFAF O=C(c1ccc(CNc2c(N3CCOCC3)c(=O)c2=O)cc1)N1CC=C(c2ccccc2)CC1 101622017 WYPTXDSZVQEKEF-UHFFFAOYSA-N 457.530 2.661 0 3 JFAF COc1cc(NC(=O)[C@@H](NS(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)C(C)C)cc(OC)c1 8600379 GGZUEZGBTUYLLI-QFIPXVFZSA-N 475.567 2.920 0 1 JFAF aggregator CCOc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(CCN3CCOCC3)CC(=O)N21 15954480 XOIUCEFFEGASPD-YIXXDRMTSA-N 488.588 2.584 0 1 JFAF biogenic O=C(CN1C[C@H]2CC(=O)Nc3cccc1c32)Nc1ccc2c(c1)C[C@]1(C2)C(=O)Nc2ncccc21 35801967 YMMTXWRRJUTBEI-CRYYWNKWSA-N 465.513 2.955 0 1 JFAF in-vivo CC(=O)NCCNC(=O)C[C@@H]1c2nc(-c3ccccc3)sc2C[C@H]2[C@]1(C)CC[C@@H](O)[C@@]2(C)CO 43553645 HJWDWUVWJPBFKA-JANYQERESA-N 485.650 2.868 0 1 JFAF biogenic Cn1nnc2cc([C@@H](c3nnnn3Cc3ccccc3)N3CCCN(C4CCC4)CC3)ccc21 58583105 UNOBLPOTLFGCTQ-DEOSSOPVSA-N 457.586 2.653 0 1 JFAF COc1cc(C(=O)NCCN(C)C)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C 66099139 GIYVCQVJJYRKEE-UHFFFAOYSA-N 475.553 2.878 0 1 JFAF C=Cc1cc(OC)c2c(c1)[C@H](O)Oc1c-2cc(OC)c2c(O)ccc([C@H]3O[C@@H]([C@@H](C)O)[C@H](O)[C@H]3O)c12 66166947 YVGUIYUDGGDTSX-ZDRXMRRKSA-N 496.512 2.798 0 1 JFAF in-vitro C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cncnc3)cnc2O[C@@H]1CN(C)C(=O)c1cccc(F)c1 95708281 XIASHNOIPGUFTA-YGKZAACZSA-N 493.539 2.670 0 1 JFAF CNC[C@H]1Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95848219 YYANULOBHCTJTG-VFCRVFHLSA-N 482.002 2.580 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)Oc2c(cccc2N(C)C)C1=O 95857600 LUEDFXFVYWVEMN-KGVIQGDOSA-N 460.619 2.947 0 1 JFAF Cn1cnc(S(=O)(=O)N2CCCCN3[C@H](C2)[C@H](c2ccc(C4=CCCCC4)cc2)[C@@H]3CO)c1 95877305 LORQKYUIOYFOIJ-CUYJMHBOSA-N 470.639 2.991 0 1 JFAF O=C(C[C@H]1CC[C@@H](NC(=O)Nc2ccc3c(c2)OCO3)[C@H](CO)O1)NCc1ccc(Cl)cc1 95905826 LKIWLVFKNLANKL-OPYAIIAOSA-N 475.929 2.805 0 1 JFAF C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@H]4CC[C@]5(O)[C@@H](O)[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 95912640 FLDVFDQHJBXYFP-WPVQWEMFSA-N 464.643 2.850 0 1 JFAF COc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3cc(F)ccc3F)C2)nc(C2CC2)c1Cl 96173874 IZPZFKYSOPTHAX-YEJXKQKISA-N 462.888 2.622 0 1 JFAF O=C(CCc1ccccn1)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5 103273587 HJOBXPKFHZMZKC-CSZVXOJQSA-N 473.573 2.677 0 1 JFAF COc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CN(c4cnc5cc(F)c(F)cc5n4)C[C@H]3C2)c1 116824897 YYURPPTZQOBAFO-GJZGRUSLSA-N 477.475 2.706 0 1 JFAF CNS(=O)(=O)Nc1ncnc(OCCOc2ncc(SC)cn2)c1-c1ccc(Cl)cc1 145251364 HLYUXTAHAPGOGF-UHFFFAOYSA-N 482.975 2.643 0 1 JFAF CCCCCCNC(=O)NS(=O)(=O)N1CCC(CNC(=O)c2cc(Cl)ccc2OC)CC1 169340728 PVJPVXFSBIUYJZ-UHFFFAOYSA-N 489.038 2.915 0 1 JFAF COC[C@@H](CF)Oc1cc(F)ccc1Nc1ncnc2sc(C(=O)NCCO)c(C)c12 169686614 IQPLRKIDTSZSBB-CYBMUJFWSA-N 452.483 2.968 0 1 JFAF C[C@@H]1[C@@H]2[C@@H](C[C@@H]3[C@H]4C[C@H](O)[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@@H]4CC[C@]23C)O[C@]12CC[C@H](CO)CO2 257779703 ZLPWWTIBBVLQOC-HUGFSNEDSA-N 464.643 2.708 0 1 JFAF O=C(NCc1ccc(S(=O)(=O)C2CCN(CC(F)(F)F)CC2)cn1)c1cc2cnccc2[nH]1 1772569752 GHSIOWNKOCKPFR-UHFFFAOYSA-N 481.500 2.688 0 1 JFAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ncc(C3CC3)cn2)C[C@@H]1c1ccccc1F 1772640230 FXAIEJWYWQHCIQ-OAQYLSRUSA-N 458.559 2.708 0 1 JFAF Cc1cnc(C(CO)(CO)NC(=O)c2c(C)nc3c(OCc4c(F)cccc4F)cccn23)s1 1772649882 IDFFIIZTPZJFKS-UHFFFAOYSA-N 488.516 2.875 0 1 JFAF C[C@@H]1C[C@]2(O)C(=O)[C@]3(C)[C@H](O)[C@@H]4[C@H](CC[C@]3(C)[C@H](O)[C@@H]2[C@H]1OC(=O)c1ccccc1)C4(C)C 2356400524 BINXIALJEOVUMZ-UUFMHFBLSA-N 456.579 2.982 0 1 JFAF COc1cccc(NC(=O)N2CC[C@@H]3CC(=O)N([C@@H](Cc4ccccc4)C(N)=O)CC[C@H]3C2)c1 2356853573 RHOAZXYIOQGGEU-QTEQDKRBSA-N 464.566 2.884 0 1 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(Br)cnc2O[C@H]1CN(C)C(=O)Cc1ccccc1 61922081 WJQXMWYWXJFQOA-QINHECLXSA-N 490.398 2.765 0 3 JFAF CCCN1[C@H](C)C(C(=O)OCC)=CN(Cc2cccc(I)c2)S1(=O)=O 61958956 WEKAEOILQIINQR-CYBMUJFWSA-N 478.352 2.899 0 3 JFAF CCNC(=O)c1cc2c(c(-c3cccc(-c4cccnc4)c3)n1)[C@H](CCO)N(S(C)(=O)=O)C2 95571544 CQRNZKWGRNJVKM-NRFANRHFSA-N 466.563 2.759 0 3 JFAF CCCCCCC1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)NCCOCCO 4212697 OCECZMHXEYTENN-WOJBJXKFSA-N 452.548 2.851 0 1 JFAF c1cc(N(CCn2cccn2)CCn2cccn2)cc(N(CCn2cccn2)CCn2cccn2)c1 5615900 QOTFNRNDKQTOQT-UHFFFAOYSA-N 484.612 2.886 0 1 JFAF CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(N)=O)c1ccc(F)cc1F 35880008 LXXOYJPGMZQIHX-YPAWHYETSA-N 455.505 2.648 0 1 JFAF COCC(=O)N1CCCN(c2nc(NCc3ccco3)c3cc(OC)c(OC)cc3n2)CC1 82118897 YIDJEMOSQLXDFF-UHFFFAOYSA-N 455.515 2.537 0 1 JFAF O=C1[C@@H]2C=C[C@H](n3nc(O)n(Cc4ccccc4)c3=O)C[C@H]2C(=O)N1c1ccc(Br)cc1 95549903 ZQBBZDNYYFYSQS-IPMKNSEASA-N 495.333 2.868 0 1 JFAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)NC(C)C)[C@@H](C)CO2 95689395 MRVBJXLMKDIORH-XGHQBKJUSA-N 462.591 2.959 0 1 JFAF Cc1ccc(S(=O)(=O)NC(=O)[C@@H]2c3ccccc3CCN2C(=O)[C@@H]2CCCC[C@@H]2C(=O)O)cc1 95872273 DDIQUSOPCLOPTA-FSSWDIPSSA-N 484.574 2.817 0 1 JFAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2cc(F)ccc2F)O1)NCc1ccccc1 95885189 QBXWTYXVQMGMFH-ZQRMPTRQSA-N 460.521 2.781 0 1 JFAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccccc2)O1)N[C@H]1CCN(Cc2ccccc2)C1 95885967 SNPRHMRNSNFAAR-OBBCHVIHSA-N 493.648 2.577 0 1 JFAF Cn1cnc(S(=O)(=O)NCCOc2cc3c(cc2F)C[C@H](N2CCC2)[C@H]3Cc2ccccc2)c1 114200250 OBOUDLIOARIIAI-GMAHTHKFSA-N 484.597 2.873 0 1 JFAF C[C@H]1CCCN(C(=O)[C@@H](CCn2cccc2C#N)NS(=O)(=O)c2cccc3[nH]ccc23)C1 115085919 OXINRFPNXQUUAW-LAUBAEHRSA-N 453.568 2.837 0 1 JFAF CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4C[C@@H]5CC[C@H](C4)N5)cn3)nc2n1C(C)(C)C 118589555 KJFCFCHNCRQNSA-HDICACEKSA-N 476.585 2.603 0 1 JFAF COc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@@H]2C[C@@H]2c2ccccc2)C3(C)C)nc(N2C[C@H]2C)n1 200723024 QGNGCNDQWTYKEP-SWLFWQOOSA-N 475.557 2.872 0 1 JFAF O=C(CC1([C@H]2COC[C@@H](C3CC3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1C[C@@H]2CC[C@H](C1)N2 201177984 ADNLECGZTDQUQX-YUVXSKOASA-N 494.057 2.641 0 1 JFAF Cc1cc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C2(C)COC2)oc1C 207341341 UHSQOQFJDDUCQK-QFIPXVFZSA-N 453.495 2.833 0 1 JFAF C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)CS(=O)(=O)C2(CCCC2)C(N)=N1 220816674 HTCUNHVVVKCMRI-NRFANRHFSA-N 455.515 2.658 0 1 JFAF O=C(C[C@@H]1CC=CC[C@H](Cc2ccc(F)cc2)C(=O)OCCNC1=O)N[C@H](CO)Cc1ccccc1 254128146 IANOMUYJMRLIBU-ARNLJNQMSA-N 496.579 2.720 0 1 JFAF Cn1c(-c2cccc(NC(=O)C(=O)O)c2)c(I)c2cc(C(=O)O)c(O)cc21 299824009 AHZQNTCBCYZWRT-UHFFFAOYSA-N 480.214 2.877 0 1 JFAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)Cc2ccccc2)N(C(=O)Cc2ccccc2OC)C1 299877120 GTJNUOJLRNZIBB-WXFUMESZSA-N 468.594 2.744 0 1 JFAF CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4c(Cl)ncc(Br)c4[nH]3)cc2)CC1 586956657 RDMDVQCCYPFZLT-UHFFFAOYSA-N 498.790 2.894 0 1 JFAF COC(=O)[C@@]1(CN2C(=O)c3ccccc3C2=O)N[C@@H](C)Cc2ccc(F)c(Br)c21 587763207 XQLSQGRCBOENSO-MQJDWESPSA-N 461.287 2.787 0 1 JFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CS(C)(=O)=O)(c2ccc(S(C)(=O)=O)cc2)N1 587849436 LODJDKKLWWGREH-CWTRNNRKSA-N 490.416 2.814 0 1 JFAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccc(F)cn2)C[C@@H]1c1ccc(F)c(F)c1 1772574535 UOGDPSJQXZGRGE-LJQANCHMSA-N 453.486 2.714 0 1 JFAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2cnc(C(F)(F)F)cn2)C[C@@H]1c1ccccc1F 1772586910 MEXQXLULLYIRKQ-QGZVFWFLSA-N 486.491 2.849 0 1 JFAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2nnc(C(F)(F)F)s2)C[C@H]1c1ccccc1F 1772640222 DVLWDEOQSXJCTJ-HNNXBMFYSA-N 492.520 2.911 0 1 JFAF COc1cc2ncn(CC(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@H]56)[C@H]43)c(=O)c2cc1OC 2356506681 NQRDGLVQFVPWOD-XPNPGVPTSA-N 478.593 2.835 0 1 JFAF CC1=C(C(=O)N(C)C)C[C@H](CC(=O)NCCN2CCOCC2)C(=O)N1Cc1ccc(C(C)(C)C)cc1 61920991 GPCKNZKTCJFYAE-JOCHJYFZSA-N 498.668 2.533 0 3 JFAF COc1cccc(CNC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)c2ccc(OC)c(F)c2)c1 198922108 ZMPZOCLFWCOKSQ-YADHBBJMSA-N 483.540 2.755 0 3 JFAF CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCCN1CCCC1=O)C(=S)NC)CC(C)(C)O2 765359 USOZEGQSOLZYAW-QUCCMNQESA-N 490.670 2.608 0 1 JFAF CC(=O)Nc1cccc(C[C@H]2NC(=O)N(CCc3ccc4[nH]cc(CCN(C)C)c4c3)C2=O)c1 13603545 BDHLPQSDHKSHBU-XMMPIXPASA-N 461.566 2.936 0 1 JFAF CC[C@@H]1C[C@H](C(=O)NCc2ccc(C(=N)N)cc2)N2C(=O)[C@](N)(CC3=CCCCC3)C[C@H](OC)[C@H]12 26734626 VXBWTJHDUGRKHS-ZQZSHKJZSA-N 481.641 2.589 0 1 JFAF CC[C@@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)ccc1c2C[n+]1ccccc1 29127152 LDWQPNPNQKJQCW-HHHXNRCGSA-N 472.496 2.945 0 1 JFAF COc1cc2c(cc1OC)CN(CCn1ncc3c1nc(N)n1nc(-c4ccco4)nc31)[C@@H](C)C2 38461400 CQSMMVCSCDSVCG-AWEZNQCLSA-N 474.525 2.780 0 1 JFAF COc1ccc(N2N=C(S(C)(=O)=O)[C@H]3CCN(c4ccc(C5(CN(C)C)CC5)cc4)C(=O)[C@H]32)cc1 40392954 JCWCHQSJMSXHAQ-GOTSBHOMSA-N 496.633 2.888 0 1 JFAF COc1ccc2c(c1)CO[P@](=O)(OC[C@H]1C[C@H](F)[C@H](n3cnc4c(N)ncnc43)O1)O2 40786624 FZNHHDUYEVPCCQ-CJBYJZMUSA-N 451.351 2.777 0 1 JFAF CC(C)(C)OC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1)c1ccccc1 40881292 YEPWQZBMBWHSNX-BOWFFMLLSA-N 458.603 2.877 0 1 JFAF 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CC(=O)O[C@@H]1C[C@@](C)([C@H]2OC(=O)C[C@@H]2CO)[C@@H]2CC(=O)O[C@@H]3C[C@H]4C(C)=CCC(=O)[C@]4(C)[C@@H]1[C@]23C 238768951 HQYZWIPVNUKUDQ-RETDHCKTSA-N 488.577 2.752 0 1 JFAF O=C1C(=O)N(C[C@H](CO)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)c2ccccc21 299835465 WGKHEKCXSKFRLY-QGZVFWFLSA-N 450.926 2.601 0 1 JFAF CSc1ncccc1C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)NC[C@@H](C)O 299886571 XJXUDGPBVKEKSC-YFVAEKQCSA-N 457.596 2.533 0 1 JFAF COC(=O)c1ccc(=O)n(C[C@]2(c3ccc(Cl)cc3)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)c1 963492470 QZWFXHKFCQTMHE-NBGIEHNGSA-N 482.920 2.845 0 1 JFAF CC=C(C)C(=O)O[C@@H]1C2=C(C)[C@H]3C[C@]4(COC(C)=O)C(=O)O[C@@H]5CC[C@H](C)[C@]1(C)[C@@]5(O)C[C@@]24O3 2356487162 QXUBAYPXCVQBAG-PCOYEVNDSA-N 474.550 2.768 0 1 JFAF Nc1nc(N2CCN(Cc3cc4ccccc4nc3Cl)CC2)nc2nc(-c3ccco3)nn12 13581824 BFHTYTKAGXGUKJ-UHFFFAOYSA-N 461.917 2.885 0 1 JFAF Cc1ncn(CC(=O)NC(C)(C)C)c1Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O 29125882 QBYRJNHTXFGMGJ-UHFFFAOYSA-N 485.610 2.567 0 1 JFAF 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CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5ccc(C(N)=O)cc5[nH]4)nc3n2)cn1 587131379 ZITRSEBJMDZTEW-UHFFFAOYSA-N 451.441 2.706 0 1 JFAF N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@H]1c1cccc(C(=O)O)c1F 963700257 DAOUCHSEWNZJHV-QNWVGRARSA-N 478.476 2.727 0 1 JFAF COc1cc2c(N)nc(N3CCN(C(=O)C[C@@H](N)c4ccc(F)cc4)CC3)nc2c(Cl)c1OC 1772598773 BUDYRHDLJBDTRE-MRXNPFEDSA-N 488.951 2.760 0 1 JFAF COc1cc(CCn2cnc3sc4c(c3c2=O)CCN(S(=O)(=O)C(C)C)C4)cc(OC)c1 1857549184 IQVVCHNHPMBALO-UHFFFAOYSA-N 477.608 2.814 0 1 JFAF O=C(O)[C@H]1O[C@H](Oc2c(O)c(-c3ccccc3)c3scnc3c2-c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O 2356404825 XQEMVDKXSBBLLC-DCHUEZKOSA-N 495.509 2.607 0 1 JFAF CC(=O)[C@@]1(O)[C@@H](O)c2cc3c(cc2C[C@H]1C)[C@H](O)[C@]1(C)C(=O)N[C@@H](Cc2ccccc2)[C@H]3[C@@H]1C 2356818776 DWEAXJSWOXGYOH-UEFJSDFRSA-N 463.574 2.746 0 1 JFAF C=CS(=O)(=O)N(Cc1nnn(Cc2ccccc2)c1Br)[C@H](C(=O)OC)C(C)C 96019432 GCYXGQBRDQKUBD-INIZCTEOSA-N 471.377 2.562 0 3 JFAF COc1ccc(OC)c(S(=O)(=O)N2CCCC[C@@H]2C(=O)N2CCN(c3ccccc3C)CC2)c1 206494478 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COc1cccc(-c2cc3c(c(=O)o2)C(=O)[C@H]2[C@](C)(O3)[C@@H](O)C[C@H]3[C@@](C)(CO)[C@@H](O)CC[C@@]32C)c1 28759985 MOTFHVTUJOZZAG-QTDGEWGBSA-N 484.545 2.806 0 1 JFAF COC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)CCCc1nc2ccccc2c(=O)[nH]1 71295743 FWMHFGBSFFWFRT-SFHVURJKSA-N 474.558 2.599 0 1 JFAF CCCCOCCOC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1coc(-c2ccc(C)cc2)n1 82071225 OZWYFYZYQUVDDJ-HXUWFJFHSA-N 477.583 2.935 0 1 JFAF CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1C 82164959 VIIQPRPAHSCBHH-IFMALSPDSA-N 472.630 2.874 0 1 JFAF CCCCC(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccccc2)nn3CC(=O)NC[C@H]2CCCO2)C1 82201142 GCIQITVBCROQCH-LJQANCHMSA-N 491.592 2.762 0 1 JFAF O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N1CCN(Cc2cccc(C(=O)O)c2)CC1 95585686 XIYAKUJBIFRIAL-UHFFFAOYSA-N 453.583 2.752 0 1 JFAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(Cc2cncnc2)C[C@H]1C 95691007 SADWOVYOXJOVIV-YTZAWJCFSA-N 481.597 2.831 0 1 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@H]1CN(C)C(=O)C1CCOCC1 95703090 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JFAF CC[C@H](C)[C@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@H](CC(C)C)C(=O)NCCN1CCOCC1 299878069 IIAOPRZWVRJUBJ-PMOQBDJRSA-N 472.630 2.667 0 1 JFAF OC[C@@H]1O[C@H](c2cc(Cc3ccc(C4CC4)cc3)c(Cl)c3c2CCCO3)[C@@H](O)[C@H](O)[C@H]1O 1772620377 JTNAIURFWNSTMK-XFAKCGHRSA-N 460.954 2.648 0 1 JFAF CC1(C)C=Cc2c(ccc3c4c(n(O)c23)C(C)(C)[C@@H]2C[C@]35CCCN3C(=O)[C@]2(NC5=O)C4=O)O1 1857594860 WUZAONONDREMBU-MEMLUFBQSA-N 461.518 2.786 0 1 JFAF CC(C)(C)c1[nH]cnc1/C=c1\nc(O)/c(=C/c2cccc([S@@](=O)c3ccc(F)cc3)c2)nc1O 1911575638 XBWGAWJXFJHNCP-DQLRYGTKSA-N 478.549 2.872 0 1 JFAF CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H]([C@@H](C)CC)N(C)C)Oc2ccc(cc2)C=CNC1=O 2356506967 SUFYJRIKGVPYQN-ZKAXNTIGSA-N 484.641 2.643 0 1 JFAF C[C@]12CC[C@H](OS(=O)(=O)O)C[C@@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](c3ccc(=O)oc3)C[C@H](O)[C@@H]12 2356539097 CDKLBKBBBFVLBD-GZDLAJLHSA-N 482.595 2.896 0 1 JFAF CC[C@H](O)CC[C@H](C[C@H](CCc1cc(OC)c(O)cc1C1=CCNC(N)=C1)OC(C)=O)OC(C)=O 2356873507 YHEJWTOBSFATRF-FDFHNCONSA-N 490.597 2.925 0 1 JFAF CCCN1CCN(C(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2c(C)nn(C)c2C)CC1 20322950 LAOFJWJLSOEHMB-UHFFFAOYSA-N 475.659 2.910 0 3 JFAF Cc1c(Cl)c(O)cc(O)c1C(=O)O[C@H]1C[C@]2(C)[C@H]3[C@@H](C=C(CO)[C@@]12O)CC(C)(C)[C@@H]3O 14681025 PBSFHHQIJGTBQH-LOFVENCDSA-N 452.931 2.682 0 1 JFAF endogenous,in-man COc1cccc(-c2nnnn2[C@@H]2CO[C@@H]3[C@@H](NC(=O)Nc4cccc(C(F)(F)F)c4)CO[C@H]32)c1 25418250 XCEXCKHEADBWHM-MANSERQUSA-N 490.442 2.897 0 1 JFAF biogenic CCCN1C(=O)[C@H](NC(=O)Nc2cccc(OC)c2)N=C(N2CCN(C)CC2)c2ccccc21 26818137 GONNLMLKQYVUFX-QFIPXVFZSA-N 464.570 2.594 0 1 JFAF CC(C)C[C@H](NC(=O)Cc1ccsc1)C(=O)N[C@@H]1C(=O)N(C)N(C(C)C)C(=O)c2ccccc21 27107161 DDVJBUDKFFSDRR-UNMCSNQZSA-N 484.622 2.917 0 1 JFAF CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1CCCc2ccccc21)C1CCCCC1 28459313 NJUHOYLCAHNNLJ-IMNFJDCFSA-N 468.642 2.844 0 1 JFAF COC(=O)Nc1ccc2c(c1)CC[C@@H](C(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1)O2 28530425 OEXAWCHLCMEBEH-XJUOHMSHSA-N 453.539 2.825 0 1 JFAF CS(=O)(=O)NCCN([C@@H]1CCN2CCc3ccccc3[C@@H]2C1)S(=O)(=O)c1ccc(Cl)cc1 29476236 AJGBMNSETWGFFK-KNQAVFIVSA-N 498.070 2.642 0 1 JFAF CC(C)CC(=O)OCC1=CO[C@H](OC(=O)CC(C)C)[C@@H]2[C@@H]1C[C@H](O)[C@]2(O)COC(=O)CC(C)C 35271592 SNWJEAGXJFVRPD-SEYSYZRTSA-N 484.586 2.723 0 1 JFAF biogenic COc1ccccc1Cn1c(Nc2ccc(S(N)(=O)=O)cc2)nc2cc(C(N)=O)ccc21 43075882 NNGKXLSECUYSPH-UHFFFAOYSA-N 451.508 2.583 0 1 JFAF C[C@@H]1[C@]2(OC[C@H](C)C[C@@H]2O)O[C@H]2C[C@@]3(O)[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@]21O 44405618 ACGOWVMZBJLEQS-ICCXABGJSA-N 462.627 2.915 0 1 JFAF CC(=O)O[C@]12C=C(C)[C@H]([C@@H]3C(=O)N(CCCCN4CCN(c5ccccn5)CC4)C(=O)[C@@H]31)[C@H](C)C2 58538600 IDQWWSHQGMFFLA-YRKDGIAMSA-N 480.609 2.503 0 1 JFAF CCCCOC(=O)c1ccccc1O[P@]1(=O)CO[C@@H](Cn2cnc3c(N)nc(N)nc32)CO1 64528158 NWLSPSCDCQLNIZ-KMWOBCOYSA-N 476.430 2.593 0 1 JFAF O=C(N[C@H](CSCc1ccccc1)C(=O)N1CCNCC1)c1coc(-c2ccc3c(c2)OCO3)n1 82084567 HCIWVVITFCHTTP-HXUWFJFHSA-N 494.573 2.534 0 1 JFAF COc1cc2nc(N3CC[C@@H](NC(=O)c4cc(F)ccc4C)C3)nc(NC[C@@H](C)O)c2cc1OC 82119119 KJOTZCDIRZQATH-NVXWUHKLSA-N 483.544 2.896 0 1 JFAF CC[C@@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)C1CCCCC1)CC3 82201183 STTHCMVYTGXMMP-IBGZPJMESA-N 497.640 2.998 0 1 JFAF CC(C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1Cc1ccccc1 82235505 VYQLNHZZNSPEAJ-DQEYMECFSA-N 492.620 2.555 0 1 JFAF CC(C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1C(C)C 82236786 LKAZVAYXEKIWDA-PZJWPPBQSA-N 479.021 2.622 0 1 JFAF CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(CCC)c(CC)c(=O)[nH]1 95579315 AEZZVSLBGSHTME-UHFFFAOYSA-N 462.616 2.677 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@H](C)N(C(=O)C2CC2)C[C@H]1C 95689441 ZNOAHICTVVWKDV-VBURHUQHSA-N 498.580 2.978 0 1 JFAF C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c1ccccc1)O2 95703081 QTAVZODTPXRUHS-HNWNERKASA-N 473.595 2.656 0 1 JFAF CC(C)(C)CS(=O)(=O)N1CC[C@]2(CCN(c3ccc(CC(F)(F)F)cc3)C2=O)[C@H](O)C1 96167535 OMVPTUSGRHYGAP-XLIONFOSSA-N 462.534 2.957 0 1 JFAF CC(C)(C)NC(=O)Cn1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)cn1 96175550 MGQUKLBZFFHVLX-UHFFFAOYSA-N 473.541 2.752 0 1 JFAF Cc1cc(N)nn1C(=O)CSc1nc2nncc-2c(O)n1-c1ccc(Br)cc1 103976813 BSXORTCZXGRSFK-UHFFFAOYSA-N 460.317 2.755 0 1 JFAF NC(=O)c1cc(-c2ccc(CN3CCOCC3)s2)nc2c1[nH]c1cc(N3CCOCC3=O)ccc12 113203041 APJJDWZSLRJAQT-UHFFFAOYSA-N 491.573 2.739 0 1 JFAF CCNC(=O)CN1CCC[C@H](NC(=O)c2ccc(OCc3c(-c4ccccc4)noc3C)nc2)C1 143902201 KTTNXBKPKAQVJX-NRFANRHFSA-N 477.565 2.954 0 1 JFAF Cc1c(Cc2cc(F)ccc2S(=O)(=O)c2ccccc2)c2c(n1CC(=O)O)CCNC2=O 205462890 HHANVWRGZTYQGF-UHFFFAOYSA-N 456.495 2.730 0 1 JFAF Cc1cc(-c2n[nH]c3cc(NC(=O)NC[C@H](c4ccccn4)N4CCOCC4)ncc23)ccn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c1ncc(C(F)(F)F)c(N2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)CC2)n1 473115583 UKRZFDJTWRPNBN-CQSZACIVSA-N 461.448 2.826 0 1 JFAF CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cccc(F)c4[nH]3)cccc12 586933976 AGSJWXYCBAFUPF-KRWDZBQOSA-N 455.515 2.816 0 1 JFAF O=C(CCCc1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1)c1ccc(Cl)cn1 587080852 GXMQHKRZLPLMDM-UHFFFAOYSA-N 455.946 2.567 0 1 JFAF CCCN1C(=O)N[C@]2(O)[C@]3(N[C@H](C)Cc4ccc(F)c(Br)c43)c3ccccc3[C@@]12O 587769222 ADZOMFSUAKDAIB-QHKXXMBBSA-N 476.346 2.649 0 1 JFAF N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@@]12CCCc1occ(C(=O)O)c12 963669991 XJXKXXZSNNNIAD-NOMHHCBYSA-N 490.512 2.671 0 1 JFAF O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2C[C@H](O)[C@@H](O)C2)c(-c2cccnc2)c1 1772595786 WIRNFSZMFMENTG-OALUTQOASA-N 460.412 2.836 0 1 JFAF Cn1cc(CC(=O)Nc2nnc(CCSCCc3n[nH]c(=N)s3)s2)c2ccccc21 1857741887 RKFRQPULDUOPLL-UHFFFAOYSA-N 459.626 2.993 0 1 JFAF CN(C)c1cccc2c(S(=O)(=O)N3CC[C@@H]4NC(=O)N(c5ccc(F)cc5)C(=O)[C@H]43)cccc12 2356697423 PZZGCHYYMXBQJP-UGKGYDQZSA-N 482.537 2.933 0 1 JFAF O=C([C@@H]1CCCN1S(=O)(=O)c1cccc2cccnc12)N1CCN(c2ccccc2)CC1 6577339 CSVBJHCLWZVUAR-NRFANRHFSA-N 450.564 2.737 0 3 JFAF CC[C@H](C)[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C(C)C 755835 KGKSUYXBRLXDSP-ZLGUVYLKSA-N 479.021 2.622 0 1 JFAF O=C(Cc1ccc(-n2c(=O)[nH]c3ccsc3c2=O)cc1)N1CCN(C2CCCCC2)CC1 4790141 PMKNKQWACAJWOJ-UHFFFAOYSA-N 452.580 2.760 0 1 JFAF CN(C)c1ccc([C@@H]2CC(=O)C[C@@H](c3ccc(N(C)C)cc3)C23C(=O)NC(=S)NC3=O)cc1 5597042 JYTKQJHQBQQQLJ-SFTDATJTSA-N 464.591 2.566 0 1 JFAF COc1cccc(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](C)N)c1 27426080 ITAGUEQBTLVHLX-LEOXJPRUSA-N 468.598 2.629 0 1 JFAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OCC[n+]4cccc(C)c4)ccc3nc2-1 28367259 MTHLZPWGYIETHM-NDEPHWFRSA-N 484.532 2.755 0 1 JFAF CCCOc1c(OC)c(OC)cc2c1C(=O)[C@]1(OC)C=C[C@H]2N(C(=O)OC)N1C(=O)OC 28823722 WEBWEYRTFUYJKU-LRTDBIEQSA-N 450.444 2.694 0 1 JFAF CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)s1 29345156 OLNMZHAKEQTRPW-MRXNPFEDSA-N 472.523 2.780 0 1 JFAF CO[C@@H]1C[C@@H](C(=O)Nc2ccc(F)nc2)N(c2nc(Nc3cc(C4CC4)[nH]n3)c3cccn3n2)C1 43178789 ACLODPCFVODCAE-QAPCUYQASA-N 477.504 2.840 0 1 JFAF COc1cc(C(=N)N)cc(OC)c1OCCCCCOc1c(OC)cc(C(=N)N)cc1OC 49048157 SBPAOISPCHSUPQ-UHFFFAOYSA-N 460.531 2.917 0 1 JFAF Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N[C@H]4CCCN4)ccc3OC(F)(F)F)ncc1CC2 71317846 SPFHEVHMQYYTHW-INIZCTEOSA-N 488.474 2.838 0 1 JFAF CCCCO[C@@H]1C[C@@H](C(=O)NCCOc2ccccc2)N(C(=O)CN(C)C(=O)c2ccccc2)C1 82200044 CKDUOJJCFAUIPJ-RPWUZVMVSA-N 481.593 2.740 0 1 JFAF Cc1nc(NCC2CC2)nc(N[C@@H]2C[C@H](C3(O)CC3)[C@@H](O)[C@H]2O)c1-c1nc2c(C)nccc2s1 95556793 NUYCARSZXQNZJE-BWMZKYQQSA-N 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O=S(=O)(Cc1ccccc1)N1CCN(Cc2cccc(I)c2)CC1 96271761 YEIOBTDYKXUSHW-UHFFFAOYSA-N 456.349 2.939 0 1 JFAF Cn1c(CN2CCC(C(C)(C)O)CC2)nc2c(N3CCOCC3)nc(-c3cccc4[nH]ncc34)nc21 96282513 YEDVUXCWDIADJS-UHFFFAOYSA-N 490.612 2.726 0 1 JFAF O=C1[C@@H](NS(=O)(=O)c2ccc(-c3ccncc3)s2)CCN1Cc1cc2cc[nH]cc-2n1 101153470 FZBRBKDKMVBRFQ-KRWDZBQOSA-N 453.549 2.717 0 1 JFAF CC(C)N1C[C@@H](OC(=O)c2ccccc2N2C(=O)C[C@@H](C)C2=O)[C@@H]2C[C@@H]1[C@H]1OC(C)(C)O[C@H]21 101645454 WEKKHFCATYCARS-RZKDUJSKSA-N 456.539 2.744 0 1 JFAF CCOc1cccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCCN2CCN(C)CC2)c1 104215743 FJEDOPKEXLBYAH-VPUSJEBWSA-N 493.652 2.997 0 1 JFAF CN(C)CCOc1cccc(N2C(=O)c3ccccc3[C@@]2(O)c2ccc3c(c2)NC(=O)CO3)c1 116256570 OOTCUEWWVVGHKG-SANMLTNESA-N 459.502 2.812 0 1 JFAF COc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3oc(C)c(OC)c3c2Cl)cc1 142264741 XZNWINUBXOSUMK-ZVQINVJOSA-N 478.925 2.518 0 1 JFAF CS(=O)(=O)c1ccc(-n2nc(C(N)=O)c3c2-c2cc(NC(=O)C4CCC4)ccc2CC3)cc1 149758505 LPCDJVOIQNRVSL-UHFFFAOYSA-N 464.547 2.879 0 1 JFAF CS(=O)(=O)c1ccc(-c2cnc3ccc(-c4cccc(S(=O)(=O)NC5CC5)c4)nn23)cc1 169306645 GICYBIYEAOYCOA-UHFFFAOYSA-N 468.560 2.908 0 1 JFAF Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@H](N)C[C@H](F)C1 169699291 VHHMNEWIYJHDIY-QWRGUYRKSA-N 465.505 2.922 0 1 JFAF COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(CC(OC)OC)nc3n2)cc1CO 205990411 QENAZHNQLZMAPO-HNNXBMFYSA-N 454.527 2.579 0 1 JFAF CC1(C)[C@H]2CC[C@]1(C)C[C@H]2NC(=O)[C@@H](Cc1ccccc1)NC(=O)N[C@@H](CCCCN)C(=O)O 473133945 AANQTNMGFYVHSF-HMSFNWTKSA-N 472.630 2.810 0 1 JFAF CCOC(=O)Cc1ccc2nc([C@@H]3CCCN3C(=O)CNS(=O)(=O)c3ccc(C)cc3)[nH]c2c1 586940501 VAROQPWCGCTWIL-NRFANRHFSA-N 484.578 2.619 0 1 JFAF COc1cc(Br)c([C@@H](N)c2nc3ccc(S(=O)(=O)N(C)C)cc3[nH]2)cc1OC 586975268 LFUHJSWZIOXWLT-QGZVFWFLSA-N 469.361 2.641 0 1 JFAF CCOC(=O)C(C(=O)OCC)c1cc(OCC)n(-c2c[nH]cc(Br)c2=O)c1OCC 587939227 BEASXCITXILXJE-UHFFFAOYSA-N 485.331 2.935 0 1 JFAF CCOC(=O)c1nn(C)c2c1CCC[C@]21c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963156281 ZKIUCLGCCCMGOU-RCDICMHDSA-N 476.555 2.880 0 1 JFAF CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)OC)cc2)o1 1857601885 NICJGSNTGXJVJW-GOSISDBHSA-N 459.499 2.581 0 1 JFAF CC(C)C[C@H](N)C(=O)NS(=O)(=O)c1cccc(NC(=O)COc2ccccc2Cl)c1 1857606634 DHAPONZCADZXGE-KRWDZBQOSA-N 453.948 2.536 0 1 JFAF CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(S(=O)(=O)NCC(C)C)cc3)nc2N1c1ccn(C)n1 1857633722 KRFAHCVCYDZSOI-GOSISDBHSA-N 498.613 2.781 0 1 JFAF C[C@]1(C(=O)NS(=O)(=O)Cc2ccccc2C(F)(F)F)CCN1C(=O)Cc1ccccc1 61895984 UBFNNYBMLDKVPL-HXUWFJFHSA-N 454.470 2.885 0 3 JFAF CCCCCCN1CCN([C@@H]2CN(Cc3cn(Cc4cccc(Cl)c4)nn3)S(=O)(=O)C2)CC1 95600099 FCTCTVGYLSLPBD-HSZRJFAPSA-N 495.093 2.692 0 3 JFAF CC(C)[C@@H](NC(=O)C1CCN(C(=O)[C@@H](N)Cc2ccccc2)CC1)C(=O)N[C@@H](C)c1ccccc1 15955524 ZCWMPSKEMYAQDR-KSNOWIBYSA-N 478.637 2.813 0 1 JFAF biogenic CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)[C@H]1C(=O)OCC(=O)N1CCc2ccccc2C1 25479847 HTHQMBZQXUCNSA-IAMBOQNYSA-N 470.522 2.848 0 1 JFAF O=C(CNS(=O)(=O)c1cccc2cnccc12)N1CCN(c2ccc(C(F)(F)F)cc2)CC1 28705100 IBEUGVCTZGDHHG-UHFFFAOYSA-N 478.496 2.881 0 1 JFAF CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CC(C)C 82235304 ZCLMYWJYACDXSE-FGZHOGPDSA-N 458.603 2.503 0 1 JFAF CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1C 82236539 XYUGLTISGJBGEB-LPHOPBHVSA-N 464.994 2.520 0 1 JFAF CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccc(Cl)cc2C1=O 82237003 ZNOASIGISSKQCI-JTSKRJEESA-N 479.021 2.768 0 1 JFAF O=C(C[C@H]1C=C[C@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1)NCc1ccc(Cl)c(Cl)c1 95677841 LRDWIZFOJOHHOT-UIAACRFSSA-N 485.389 2.663 0 1 JFAF CCCN1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@H]1C 95693748 ZGJMWZDWXNCIBA-PMAPCBKXSA-N 469.586 2.945 0 1 JFAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(C)=O)CC31CCN(S(=O)(=O)c2ccccc2)CC1 95796545 RUACUVRYDBSGID-JOCHJYFZSA-N 483.590 2.795 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CC2)Oc2ccc(NC(=O)c3ccncc3)cc2CC1=O 95849063 SYFPIFMYPOUWQT-HHJKRLRDSA-N 480.609 2.825 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)CC(F)(F)F)cc2OC[C@H](C)N(C(C)=O)C[C@H]1C 95868235 USTCBVGRAUEJIL-BIENJYKASA-N 473.492 2.930 0 1 JFAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccccc2)O1)NC1Cc2ccccc2C1 95885078 YCAZAMSGNKYGPD-OJJQZRKESA-N 479.577 2.502 0 1 JFAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccc(F)cc2)O1)NCCc1ccccc1 95885752 KJQMSRBGACWBAQ-RCTAOEEJSA-N 456.558 2.684 0 1 JFAF CO[C@H](CN(C)Cc1nccs1)[C@@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(C)cc1 95899125 APKXKRHWPGHKNH-CMKODMSKSA-N 455.646 2.606 0 1 JFAF CN1CCN(Cc2ccc(OC3CN(C(=O)c4nnc(-c5ccccc5)o4)C3)cc2F)CC1 113568392 UTJXTQGALFXJGW-UHFFFAOYSA-N 451.502 2.527 0 1 JFAF NC(=O)n1cc(NC(=O)N2C[C@H](F)[C@@H](N)[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc21 148418240 MACUOYCTKRKOGS-KYNGSXCRSA-N 490.898 2.559 0 1 JFAF Cc1ccc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2CCN(CC4CCOCC4)C[C@@H]2C)C3(C)C)nc1 149133919 MBQDHOKILAKPNG-SFHVURJKSA-N 495.628 2.969 0 1 JFAF O=C1COc2c(CCNCCN(C(=O)CCNCCc3ccccc3)C3CCCC3)ccc(O)c2N1 473109106 PPVKJJRLQMDVHF-UHFFFAOYSA-N 494.636 2.849 0 1 JFAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2c(O)nc(S)nc2[nH]1 586956724 TWLMKDMAGDOQLV-UHFFFAOYSA-N 455.521 2.774 0 1 JFAF O=S(=O)(c1ccc2nc(CCn3ncc4cc(Br)ccc43)[nH]c2c1)N1CCOCC1 587002939 QNGPNTJNIHEDKC-UHFFFAOYSA-N 490.383 2.939 0 1 JFAF COC(=O)C(=O)C[C@]1(c2c(C)nn(C)c2C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587581190 KSDFOVGYFJNHHG-GBXCKJPGSA-N 450.447 2.732 0 1 JFAF COC(=O)c1c[nH]c2cc(CN3CCN(Cc4ccc(OC)cc4)CC3)c(OC)cc2c1=O 1772654157 YXIKGVDFAWAKOO-UHFFFAOYSA-N 451.523 2.650 0 1 JFAF C[C@H](CC[C@H](O)C(C)(C)O)[C@@H]1CC[C@H]([C@@H]2C(=O)[C@]3(C)CC[C@H]4CC(=O)[C@H]2[C@@]3(O)O4)[C@@]1(C)CCO 2356794178 KZFSCGCVAZVTND-SQQFNSHCSA-N 480.642 2.611 0 1 JFAF Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C)O2 61947906 TWUMLXAFJYWUKN-MNVSYLFESA-N 459.547 2.717 0 3 JFAF O=C1c2ccccc2[C@@H](c2nnnn2-c2ccc3c(c2)OCCO3)N1CCc1ccc(O)cc1 95602362 UFAOPTCIRWRULK-QHCPKHFHSA-N 455.474 2.927 0 3 JFAF CCCCn1nnnc1[C@@H](c1cc2ccccc2o1)N1CCN(CC(=O)N2CCCC2)CC1 169303085 XQMLOMBNOOBGRQ-HSZRJFAPSA-N 451.575 2.549 0 3 JFAF CCOC(=O)[C@]12CCCC=C1N(Cc1ccc3c(c1)OCO3)C(=O)[C@H](CC(=O)NCCCOC)C2 199205190 VYGJIRRNBZXWSO-BCHFMIIMSA-N 486.565 2.924 0 3 JFAF Cc1sc2ncn(CC(=O)NC3CCCCC3)c(=O)c2c1S(=O)(=O)N1CCC(C)CC1 2494407 CSDGXZRUOWXDOM-UHFFFAOYSA-N 466.629 2.636 0 1 JFAF COc1c(C)c(O)c(C(C)=O)c(O)c1Cc1c(O)c2c(c(C(C)=O)c1O)OC(C)(C)[C@H](O)C2 14585768 GCNSBSLHQZFIMO-OAHLLOKOSA-N 460.479 2.896 0 1 JFAF biogenic CN1C[C@H](OCc2ccccc2)C[C@H]1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C 14979216 IEKQWIQTLCCVDM-UXHICEINSA-N 466.513 2.517 0 1 JFAF CC(C)[C@H](NC(=O)c1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C 29550547 YDBVZFDDDJWMDK-SQNIBIBYSA-N 469.504 2.704 0 1 JFAF CN1CCN(c2ccc(Nc3ncc4c(=O)c(C(N)=O)cn([C@H]5C[C@H]6CC[C@@H]5C6)c4n3)cc2)CC1 53026112 RZUCEFAFHFOZJN-JKSBSHDWSA-N 473.581 2.747 0 1 JFAF COCCn1c(=O)c(NCc2ccc(C(=O)OC)cc2)c2n(c1=O)C[C@H](CC1CCCCC1)N2 82206963 AXPOYKWWGFSETR-FQEVSTJZSA-N 470.570 2.820 0 1 JFAF O=C(C[C@H]1C=C[C@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1)NCc1ccc(Cl)c(Cl)c1 95677850 LRDWIZFOJOHHOT-XPGWFJOJSA-N 485.389 2.663 0 1 JFAF CC(C)NC(=O)N(C)C[C@H]1Oc2cc(-c3cccnc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C 95708530 ZYRLYIRXWRLBRT-JBYIUTFZSA-N 490.626 2.567 0 1 JFAF O=C(C[C@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@@H](CO)O1)NCCc1ccccc1 95899636 JHSARQROYMKJCO-WWUYVNTOSA-N 494.588 2.795 0 1 JFAF CCNC(=O)c1ccc(N2CCN(Cc3cc4c(c(OC)c3)O[C@@H](C)C(=O)N4)CC2)c(C)c1 96274104 KYBWYVRJCBHOGL-KRWDZBQOSA-N 452.555 2.795 0 1 JFAF CCc1cc(C(=O)N[C@@H]2C[C@@H](C(=O)Nc3cc(C)on3)N(C(=O)c3coc4ccccc34)C2)n(C)n1 103238622 OKOKIYXKRDMCED-UZLBHIALSA-N 490.520 2.677 0 1 JFAF CS(=O)(=O)CC(=O)N(CCc1ccccc1)CCN1[C@H]2CC[C@@H]1C[C@H](c1cccc(C(N)=O)c1)C2 117297831 WLWHFNUQPFMDNY-QEIWAGNOSA-N 497.661 2.612 0 1 JFAF O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@H]([C@H]3CCC(=O)N3)CC2)C1 149155247 LXIXJKBRLYHJHS-DKSSEZFCSA-N 490.530 2.698 0 1 JFAF COc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3C)N(C3CC3)C(=O)[C@H]24)c1 169300572 QTZCWHXTHJQDTO-QVOSICPDSA-N 479.577 2.642 0 1 JFAF C[C@@H](Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)N1CCC[C@@H](C(=O)O)C1 169698914 NVELFZVOVGFYMQ-GXTWGEPZSA-N 461.515 2.892 0 1 JFAF CCOCc1c(-c2cc3cc(C)cc(OC)c3s2)c2c(N)ncnn2c1CN1CCNC(=O)C1 207338331 KAYDDTSGMYVFJO-UHFFFAOYSA-N 480.594 2.979 0 1 JFAF CCc1ccc(O[P@](=O)(N[C@H](C)C(=O)OC)OC[C@H]2C=C[C@@H](n3cc(C)c(O)nc3=O)O2)cc1 299804539 SNRKPUYOWJQMEI-SYQZWXOMSA-N 493.453 2.628 0 1 JFAF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4ccc(CN5CCOCC5)cc4[nH]3)c2)o1 586923457 LXEGMLXKVCILPH-UHFFFAOYSA-N 467.551 2.981 0 1 JFAF O=S(=O)(c1cc(Br)cc(-c2nc3cc4c(cc3[nH]2)OCCO4)c1F)N1CCOCC1 587139343 HTBBOYFNVHTXNJ-UHFFFAOYSA-N 498.330 2.924 0 1 JFAF CCOC(=O)[C@H](C(=O)c1ccc(OC)cc1)[C@@H](NC(C)=O)c1cc(OC)c(OC)c(OC)c1 1857557065 SGGAPIOZTFVTHM-SFTDATJTSA-N 459.495 2.960 0 1 JFAF C=CC(=O)Nc1ccc(OC)c(N=c2[nH]c(Nc3ccc4c(c3)B(O)OC4)ncc2C(F)(F)F)c1 1911586458 GONJICJJGLGSND-UHFFFAOYSA-N 485.231 2.755 0 1 JFAF C[C@@H]1[C@@H]2C(=O)O[C@]3(C)O[C@@]4(O[C@@H]23)O[C@]2(C[C@]14C)[C@H](C)CC[C@@H]1C(C)(C)O[C@@H]3CC(=O)OC[C@@]132 2356335047 SBDBDIVUYPMQGN-TVTUVJSRSA-N 462.539 2.917 0 1 JFAF COC(=O)[C@]12CCCCC=C1N(Cc1ccc3c(c1)OCO3)C(=O)[C@H](CC(=O)N1CCOCC1)C2 199241219 ODWVGYJEURIVCF-BCHFMIIMSA-N 484.549 2.630 0 3 JFAF C/C=C1\CN(C)CC[C@@]23C(=O)C[C@H]1[C@@H](COC(C)=O)[C@@H]2N(C(C)=O)c1cc(OC)c(OC)cc13 14718046 QTMNTGZWQMAJMN-KWNBOFQDSA-N 470.566 2.727 0 1 JFAF COc1ccc(NC(=O)[C@@H](CCSC)NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc1 16042099 PUAWZRLEUFTSBR-FUHIMQAGSA-N 470.595 2.746 0 1 JFAF biogenic N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3nc4ccccc4s3)CC[C@H]12)c1ccccc1 26378176 PDWQJRCFNFMFAZ-OLMNPRSZSA-N 480.571 2.874 0 1 JFAF C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(-c3cnccn3)ccnc12 33820009 MGCYFRDQPODKOT-MRXNPFEDSA-N 454.490 2.576 0 1 JFAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc1cncnc1)[C@@H](C)CO2 95686966 QWTDQUWZAFGKHA-IUKKYPGJSA-N 469.586 2.831 0 1 JFAF CCCN1[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]1[C@@H](C(=O)NCC(F)(F)F)[C@@H]2CO 95880933 GEQIBSJGIGEYIL-LMCOJAPRSA-N 453.505 2.858 0 1 JFAF O=C1[C@@H](NS(=O)(=O)c2cc3ccc(Cl)nc3s2)CCN1Cc1cc2cc[nH]cc-2n1 101156292 IUPHCWOHEKXSKW-AWEZNQCLSA-N 461.956 2.857 0 1 JFAF Nc1cccnc1[C@H]1CC[C@@H](N2CC(NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)CC1 144297006 WTXGXHROIBXUJC-RHDGDCLCSA-N 475.515 2.939 0 1 JFAF COc1cc(C(=O)O)cc(-c2nc3nc(N4CCC[C@@H](C(=O)N5CCCC5)C4)ccc3[nH]2)n1 221409257 LSDBDGDIWAOKSO-CQSZACIVSA-N 450.499 2.566 0 1 JFAF CC(=O)O[C@@H]1[C@@H](C(C)C)[C@@H]2[C@@H]3O[C@@H](C[C@@H](C)[C@@]4(O)CC[C@]3(C)O4)[C@@H]2[C@@](C)(OC(C)=O)[C@@H]1OC(C)=O 255277991 WRZKDPHTWGXIOD-LEIWFCBCSA-N 496.597 2.755 0 1 JFAF C[C@@H]1C[C@@H](C)CN(C(=O)c2cnc(N3CCC[C@@H](C(N)=O)C3)nc2-c2cccc([N+](=O)[O-])c2)C1 299884569 UAZDFAUSEPOEAN-JFIYKMOQSA-N 466.542 2.872 0 1 JFAF O=C(NCc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)c1cccc(C(F)(F)F)c1 587111060 IFMLKBBGFUBCPH-UHFFFAOYSA-N 468.457 2.533 0 1 JFAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2sccc2S(=O)(=O)N(C)[C@H]1C(=O)Nc1ccccn1 587408320 ASOSFSJINAAHNS-UGKGYDQZSA-N 484.559 2.536 0 1 JFAF COc1cc(OC)c(-c2cn3ccc(N4CC[C@H](NC(=O)NCCN)C4)cc3n2)cc1Cl 1857611538 RXONNYCSPOOIAZ-AWEZNQCLSA-N 458.950 2.509 0 1 JFAF COc1ccc2c(c1O)[C@]13CCN(C)[C@@]14C[C@H]2O[C@]4(O)[C@H](OC)[C@@H](OC(=O)C=Cc1ccccc1)C3 2356400701 HIDHXGLBVLLDSU-YYUXZJDVSA-N 493.556 2.920 0 1 JFAF COc1cc(C2=NO[C@H](C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C2)ccc1O 13489917 VKNOGZMQNXGBCH-NRFANRHFSA-N 467.503 2.847 0 1 JFAF COc1ccc(S(=O)(=O)N(C)CCN2CCCCCC2)cc1I 13780041 JFVJDYXLZPLANG-UHFFFAOYSA-N 452.358 2.796 0 1 JFAF COc1ccc([C@@H](CC(=O)O)Cc2cc(OCCc3ccc4c(n3)NCCC4)n(C)n2)cn1 14021186 QCJUNYWAVPPVAY-GOSISDBHSA-N 451.527 2.999 0 1 JFAF COC(=O)C[C@@H]1OC[C@@H]2[C@@H](O)c3cc4c(cc3[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@@H]12)OCO4 26263173 CKOBEWSVCKJMQA-BNXHLSSFSA-N 472.490 2.814 0 1 JFAF CC(=O)N[C@@H](O)CCOc1ccc(C(=O)N2CCC(n3c(=O)ccc4ccccc43)CC2)cc1 29398223 XLAAEQOWWZDYNT-DEOSSOPVSA-N 463.534 2.702 0 1 JFAF O[C@@H]1[C@@H](CSc2c(Cl)cccc2Cl)O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@@H]1O 38404372 SAWJMCIHYCLBTD-ACLZQREGSA-N 498.392 2.745 0 1 JFAF NC(=O)[C@@H](CCC(F)(F)F)N(CC1(c2ncon2)CC1)S(=O)(=O)c1ccc(Cl)cc1 84689211 YVWYXWXSFJZESO-CYBMUJFWSA-N 466.869 2.642 0 1 JFAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(Cc1ccncc1)[C@@H](C)CO2 95687091 HZZNSJYIQKDLQG-IMWIBFENSA-N 484.597 2.673 0 1 JFAF CCCN1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NS(=O)(=O)CC)ccc2OC[C@H]1C 95688638 IIWCVUJRFUKBIA-FVJLSDCUSA-N 455.621 2.664 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccncc2)Oc2ccc(NC(=O)C3CC3)cc2CC1=O 95853959 TULYPDHKYFINOR-HHJKRLRDSA-N 480.609 2.711 0 1 JFAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)NC(C)C)CC31CCN(C(=O)c2cnccn2)CC1 95867780 FKOSOIDZXAWLFY-NRFANRHFSA-N 492.580 2.608 0 1 JFAF CN1C(=O)c2cc(NC(=O)c3cccs3)ccc2OC[C@H]2O[C@H](CC(=O)N3CCOCC3)CC[C@@H]21 95888541 BONYGYTVWOCACC-HFSMHLIXSA-N 499.589 2.630 0 1 JFAF COc1ccccc1NC(=O)N[C@@H]1CC[C@H](CCNS(=O)(=O)c2ccc(Cl)cc2)O[C@H]1CO 95904945 GSAJLXJRPSGHOX-BSIFCXSSSA-N 498.001 2.747 0 1 JFAF O=C(CCN1CCCCC1)NCC[C@H]1CC[C@H](NC(=O)Nc2ccc(Cl)cc2)[C@@H](CO)O1 95907034 KTWPDWKUELHYMU-QHAWAJNXSA-N 467.010 2.752 0 1 JFAF Nc1cc(C(=O)N2CCC(N3CCCC3)CC2)ccc1C(=O)N1CCC(N2CCCC2)CC1 96284328 KTJRRGSBWCVPRP-UHFFFAOYSA-N 453.631 2.670 0 1 JFAF O=C(NCc1ccc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@@H](CC3CCCCC3)CO[C@@H]1C2 96927644 DZYIKSGIPYLLKK-FXAWDEMLSA-N 487.503 2.913 0 1 JFAF CCOCC[C@@]1(Oc2ccc(Oc3ccc(-c4cscn4)cc3)cc2)C(=O)NC(=O)[C@@H](N)C1=O 101035015 RODBIJLXINIENS-RDPSFJRHSA-N 481.530 2.699 0 1 JFAF NS(=O)(=O)c1ccccc1NS(=O)(=O)c1ccc(OCc2cnc(Cl)s2)cc1 146464679 OCWFNUPEEXDUNG-UHFFFAOYSA-N 459.958 2.824 0 1 JFAF COC(=O)[C@H]1Cc2cc(/C=C/C(=O)N3CCC(COc4ccc(F)cc4)CC3)cnc2NC1=O 169707529 SBFXWSFMQLMVAN-ZIISPWIQSA-N 467.497 2.835 0 1 JFAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(Oc4cccc(OC(F)(F)F)c4)nc23)N1 205034594 OBFZJXPRFJWSIV-MLPAPPSSSA-N 461.360 2.570 0 1 JFAF C[C@@H]1C[C@@H]2[C@@H]3CCC4=Cc5c(cnn5-c5cccnc5)C[C@]4(C)[C@@H]3[C@H](O)C[C@@]2(C)[C@@]1(O)C(=O)CO 253638699 SSBQUIPIWUTIFJ-GTCNQJBQSA-N 477.605 2.959 0 1 JFAF N#Cc1ncc2nc1OCC=CCOc1cc(OCCN3CCOCC3)c(Cl)cc1NC(=O)N2 299806177 POANVRKYMQAYOV-UHFFFAOYSA-N 486.916 2.684 0 1 JFAF COc1cnc(Cl)c2[nH]cc(C(=O)C(=O)N3C[C@H]4CN(C(=O)c5ccccc5)C[C@@H]4C3)c12 299837330 OITFVXLQFVGROH-HUUCEWRRSA-N 452.898 2.638 0 1 JFAF CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4ccc(F)cc4[nH]3)cccc12 586935147 JVCLBGNFKPBNSK-GOSISDBHSA-N 455.515 2.816 0 1 JFAF CCOC(=O)c1nnn(C[C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c1C(=O)OCC 587762413 YKBAMQYIMIJLOT-GIPWTMENSA-N 483.338 2.983 0 1 JFAF Cn1ccnc1SCC1=C[C@]2(C(=O)CO1)c1scnc1C[C@H](C(=O)O)N2C(=O)OC(C)(C)C 963139918 ILSUUDDDEQAEBG-SZNDQCEHSA-N 492.579 2.594 0 1 JFAF CCOC(=O)C[C@]1(c2c(Cl)cccc2Cl)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963223442 QISHSVNDMNIBBO-WCJKSRRJSA-N 477.348 2.671 0 1 JFAF Cc1c(C(=O)N2CCC(C(O)(C(F)(F)F)C(F)(F)F)CC2)cnn1-c1nc(O)c2c(n1)CCC2 1857590753 FMKTUIIMHGTWFZ-UHFFFAOYSA-N 493.408 2.873 0 1 JFAF COc1cc(OC)c(-c2cn3ccc(N4CCN(S(C)(=O)=O)CC4)cc3n2)cc1Cl 1857613351 PAMKURBUURHXSH-UHFFFAOYSA-N 450.948 2.754 0 1 JFAF N=c1nc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)[nH]c(=Nc2cn[nH]c2)[nH]1 1857760541 RNKSOQFLWVJNQC-UHFFFAOYSA-N 484.495 2.653 0 1 JFAF CCCCS(=O)(=O)Nc1cc(-c2ccc3c(c2)N(CCCN(C)C)C(=O)CO3)cnc1OC 1857769258 JVQSXLIUEHOXRH-UHFFFAOYSA-N 476.599 2.976 0 1 JFAF CC(C)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CO)Cc1ccccc1)C(C)C 2356325347 OAVSVIJLWLCLNU-MZKUHISZSA-N 481.637 2.621 0 1 JFAF Cc1nc(-c2ccc(N(C)C)cc2)cc([C@H]2CN3CC[C@H]2C[C@H]3CNC(=O)CSCC(=O)O)n1 2356836336 KZSFZYQCESCBCQ-JBACZVJFSA-N 483.638 2.630 0 1 JFAF N=C(N)c1ccc(CNC(=O)Cn2c(-c3cccc(O)c3)c(Cl)nc(NC3CCC3)c2=O)cc1 13527098 NXGGVLXRNBCAHC-UHFFFAOYSA-N 480.956 2.834 0 1 JFAF CSCC[C@H](NC(=O)[C@@H](C(C)C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O)C(=O)O 15958888 MLVJYJIIZBOYNA-RHGYRFJNSA-N 486.594 2.551 0 1 JFAF biogenic COc1cc([C@@H]2OC(c3ccc(N(C)C)cc3)=NN2C(=O)COC(C)=O)cc(OC)c1OC 27437247 KGIKWSILRPTILS-QHCPKHFHSA-N 457.483 2.561 0 1 JFAF CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@@H](N)Cc2ccccc2F)cc1)C(=O)O 28384599 MIODLJSTSAOWBE-GRYUFTJMSA-N 499.583 2.881 0 1 JFAF CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@@H](N)Cc2ccccc2)cc1)C(=O)O 28386837 QCBSJSKPRBMUCG-UMXIMWEHSA-N 481.593 2.742 0 1 JFAF CCN(CC)c1nc2c(c(-c3cc(F)ccc3Br)c1CN)c(=O)n(C)c(=O)n2C 34643244 KWUIPYRTIGQIQH-UHFFFAOYSA-N 464.339 2.506 0 1 JFAF C[C@H]1CCCCN1S(=O)(=O)CCNc1nc(N2CCN(C)CC2)nc2ccc(Cl)cc12 45339217 BCYXGFUHEVHSPR-INIZCTEOSA-N 467.039 2.651 0 1 JFAF CC(C)(O)[C@@H]1Cc2cc(-c3coc4cc(O)c(C[C@@H](O)C(C)(C)O)c(O)c4c3=O)ccc2O1 59728651 IXEGNYHOJYAEHW-UXHICEINSA-N 456.491 2.620 0 1 JFAF biogenic Nc1ncnc2c1ncn2CCOC[P@@](=O)(O)OCCOCCCCCCCCCCO 72106296 KCTWXAUSEXBNDN-UHFFFAOYSA-N 473.511 2.714 0 1 JFAF CC[C@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)C=C(C)C)CC3 82201429 NDJOFBITQSNQSV-INIZCTEOSA-N 465.554 2.998 0 1 JFAF CS(=O)(=O)c1ccc(N2CCc3c(OC4CCN(C(=O)OCCF)CC4)ncnc32)c(F)c1 88385443 GGKASKLGELROGE-UHFFFAOYSA-N 482.509 2.663 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)NC2CCCC2)Oc2ncc(Br)cc2C1=O 95728595 QSXJVXOSEVAPJH-QWQRMKEZSA-N 483.407 2.648 0 1 JFAF O=C(NC1CCC1)[C@H]1[C@H]2c3ccc(-c4ccccc4F)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)CC1CC1 95879078 AYSIYYKTHRLJNL-XAHYKELJSA-N 479.552 2.613 0 1 JFAF CN1C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H]2O[C@H](CC(=O)NCCc3ccncc3)CC[C@@H]21 95887947 GVGZEMVWPGPFLW-ODGPQVTHSA-N 492.576 2.560 0 1 JFAF O=C(C[C@@H]1C=C[C@@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H](CO)O1)NCc1ccccn1 95906737 JNYNPEHTTOYABC-IPMKNSEASA-N 464.444 2.613 0 1 JFAF COc1ncc(-c2ccn3nc(NC(C)=O)nc3c2)cc1NS(=O)(=O)c1ccc(F)cc1 96921867 SOQLTQJZRHAVGO-UHFFFAOYSA-N 456.459 2.698 0 1 JFAF CCOc1ccccc1C1=NO[C@H](c2ccccc2)[C@H]1C(=O)NCCCN1CCN(C)CC1 104231611 GUHBDYRIONXACS-UKILVPOCSA-N 450.583 2.931 0 1 JFAF CO[C@H]1CCN(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)CC[C@@H]1N 169699301 YMMNFBQYTKNEGM-ZFWWWQNUSA-N 477.541 2.599 0 1 JFAF CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2ccc(C3=C(C)CC(=O)NN3)cc2[nH]1 586965117 LEDOJGQJOFEZMO-UHFFFAOYSA-N 463.571 2.775 0 1 JFAF NC(=O)C1CCN(c2nc3ccccn3c(=O)c2[C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)CC1 587528002 VYSHSIFFHGJSCW-NRFANRHFSA-N 472.545 2.982 0 1 JFAF O=C1c2nccc3c2C[C@H]1N[C@@]31C(Br)=C[C@H]2[C@@H]1[C@H]1C=C[C@@]2(Br)C12OCCO2 963289206 JQKBGBDLCUJZMG-WDZBJSDFSA-N 492.167 2.589 0 1 JFAF Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(C(=O)O[C@@H](C(=O)NCc1ccccc1)c1no[n+]([O-])c1C)O2 1857758722 QKYUJPISBLRHRU-BVAGGSTKSA-N 495.532 2.932 0 1 JFAF CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N1CC[C@@H]2CCN(Cc3ccccc3)C[C@H]21 199266545 HWYPOIWYBXPUDA-SSUZURRFSA-N 462.638 2.820 0 3 JFAF COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NCCCN)n4)c3n2)cc(OC)c1OC 36348718 ZENMLPSVCSLNIX-UHFFFAOYSA-N 477.525 2.664 0 1 JFAF COC(=O)COc1ccc2c(C)cc(=O)oc2c1COC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C 49799677 NRYDHUQXJGRNKC-BJKOFHAPSA-N 458.463 2.818 0 1 JFAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)c1ccccn1)CC31CN(C(=O)c2ccccn2)C1 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NS(=O)(=O)c1cccc(-c2n[nH]c3ccc(C(=O)NC4(c5ccccc5)CCNCC4)cc23)c1 299830809 PFQVMIVCDHYEQG-UHFFFAOYSA-N 475.574 2.886 0 1 JFAF Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc(N1CCC[C@@H](N)C1)n2Cc1ccccc1Cl 299865405 NRQXBVWANSMSLY-LJQANCHMSA-N 478.984 2.574 0 1 JFAF COc1cc2nc([C@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2cc1C 586939025 ZRLAVADKALRVLH-IBGZPJMESA-N 481.578 2.994 0 1 JFAF CCCCNS(=O)(=O)c1ccc2nc(C[C@@H](NC(=O)OCc3ccccc3)C(=O)O)[nH]c2c1 587206485 NAGVEHLLBRDWKI-LJQANCHMSA-N 474.539 2.563 0 1 JFAF CN1CCN(c2ccc3nc(-c4cccc(C(=O)N5CCOCC5)c4)c(-c4ccncc4)n3n2)CC1 653751699 IXHPWOYBNAVCPP-UHFFFAOYSA-N 483.576 2.683 0 1 JFAF CC1(C)CC(=O)C[C@@]2(C1)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)Cc1ccccc12 963733602 WRSLDUZHUWTRGJ-MCEYFSPLSA-N 450.535 2.693 0 1 JFAF Cn1cc(Nc2cc(-n3ncc4cc(Cl)cnc43)ncc2C(=O)NC[C@@H](F)C(C)(C)O)cn1 1772630401 YXDPPPQFSGUOLK-QGZVFWFLSA-N 472.912 2.785 0 1 JFAF CN1C(=O)S/C(=C\c2cc(OCc3cnc([S@](C)=O)nc3)c(O)cc2Br)C1=O 1857546472 BHYCERBZLOSLHP-PDLOJKOVSA-N 484.353 2.927 0 1 JFAF Fc1ccc2nc(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccncc3)[nH]c2c1F 1857758016 IGZSQKAIRHNQEV-UHFFFAOYSA-N 463.452 2.814 0 1 JFAF C[C@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)[C@@H]1CC[C@@H]2[C@H](CCC(=O)O)C(=O)CC[C@]12C 2356588194 LKMWLHGSNVUBOQ-BBYNCGTGSA-N 453.532 2.713 0 1 JFAF CC(=O)O[C@@H]1C=C[C@@]2(C)[C@H]([C@@H]1C)[C@@H](O)[C@@]1(O)[C@@H](C)C(=O)O[C@H]1C(Cl)=C(C)CC[C@H]2OC(C)=O 2356643983 OUMILQAPYSVZNK-IWFUEWFKSA-N 484.973 2.638 0 1 JFAF CC(C)C[C@H](NC(=O)[C@H](C(C)C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O)C(=O)O 2129880 KNDCTJAFIFLPFS-XHNVNVPESA-N 468.554 2.844 0 1 JFAF biogenic COc1cc2ncnc(N3CCN(C(=O)Nc4ccc([S@](C)=O)cc4)CC3)c2cc1OC 13474791 MUEDUMCTMMTQDB-JGCGQSQUSA-N 455.540 2.739 0 1 JFAF Nc1nc(Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)nn1C(=O)c1c(F)cccc1F 13645835 VFSMIYUTPJLQEV-UHFFFAOYSA-N 462.482 2.745 0 1 JFAF CC(C)[C@H](N)C(=O)N1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(F)cc2)CC1 15970858 YEFLMEVHJRVSBK-PKTZIBPZSA-N 468.573 2.714 0 1 JFAF biogenic CN(C)CCn1c(=O)c2ccc3c4c(nn3CCN3CCCCC3)-c3ccccc3-n(c1=O)c24 27757954 KYZILYKGEMOZIK-UHFFFAOYSA-N 458.566 2.530 0 1 JFAF CNCCCOc1cc(F)c(C2=C(N[C@H](C)C(F)(F)F)N3N=CN[C@H]3N=C2Cl)c(F)c1 40577105 PAFFBOHROMYKSI-XLFHBGCDSA-N 466.842 2.945 0 1 JFAF O=C(Nc1ccc(Br)cc1C(=O)O)c1ccc(S(=O)(=O)N2CCC[C@@H]2CO)cc1 40752960 NYMNCQIUANUGHD-CQSZACIVSA-N 483.340 2.545 0 1 JFAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N3CCC(Cc4ccccc4)CC3)N(C)[C@@H]21 95881632 NDQSGMPNQQNYJD-NOSSLJFISA-N 461.606 2.956 0 1 JFAF CCC(CC)(CS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(OCC2CC2)c1 96172652 FRGBPJCCPZPXON-UHFFFAOYSA-N 478.611 2.862 0 1 JFAF CC(C)(C(=O)NC1C[C@@H]2CC(C(N)=O)C[C@@H](C1)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 100065700 IEKKYUOJPWUXAI-XNYRCJLNSA-N 481.563 2.797 0 1 JFAF C[C@H]1C=NC(S(=O)(=O)N2CC[C@@H]3[C@H]2c2cc(-c4ccc(F)cc4)ccc2N(C)[C@H]3CO)=N1 100136600 UQGZZSUIIYPYNY-ILZGGGOTSA-N 456.543 2.825 0 1 JFAF CC1(C)OC(=O)C=C[C@@]2(C)[C@H]1CC(=O)[C@]1(C)[C@@H]2[C@H](O)C[C@@]2(C)[C@@H](c3ccoc3)OC(=O)[C@H]3O[C@@]321 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C[C@@]1(CN2C(=O)c3ccccc3S2(=O)=O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587610577 CSLDZXRQUVKZIA-XXBNENTESA-N 451.456 2.957 0 1 JFAF CCOCCc1ccc(Cc2cc3c(cc2Cl)CO[C@]32O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)s1 1857599662 DYXHYWYXEQJGCJ-IGLWBYBESA-N 454.972 2.756 0 1 JFAF COC(=O)[C@]1(C)[C@H](OC(C)=O)CC[C@]2(C)[C@@H]3CCC(=CC(=O)N(C)CCO)[C@H](C)[C@H]3C(=O)C[C@@H]12 2356657374 DCLNZEMQIWSNFR-LPPZOMPOSA-N 477.598 2.526 0 1 JFAF CN1[C@H](CCC(=O)NCc2ccco2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1ccc(C(F)(F)F)cc1 2356866287 WEQGKLXATYWYTN-UZKOGDIHSA-N 478.515 2.768 0 1 JFAF COc1cc(O)c2c(c1C)C(=O)OCCCCC(=S)N[C@H](c1nc(CN)no1)CSC2 3942966 RZFUCGFMXHGYFN-ZDUSSCGKSA-N 466.585 2.783 0 1 JFAF COc1cccc2c1C[C@@]1(C2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H](O5)C1=O 36286739 CYGKSTHZZXBEKA-RKROXNPRSA-N 473.569 2.929 0 1 JFAF COc1ccc([C@H](O)CNc2ccc(CCNC[C@H](O)c3ccc(O)c(CO)c3)cc2)c(OC)c1 73240778 XRSUPIYFYKQOFL-IZZNHLLZSA-N 482.577 2.913 0 1 JFAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)C1CCCC1)[C@@H](C)CO2 95687684 MSMBJMYYGSVYEG-STSQHVNTSA-N 489.613 2.794 0 1 JFAF CCC(=O)N(C)C[C@H]1Oc2ncc(-c3cccc(OC)c3)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95702748 DYYSHBLUXGZQFY-DRSNIGMVSA-N 455.555 2.846 0 1 JFAF CC(=O)N(C)C[C@@H]1Oc2cc(-c3ccccc3C)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C 95710662 SBRSTLXPAMECHB-PNCHPQGNSA-N 460.596 2.909 0 1 JFAF O=C(C[C@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccccn1 95867110 DGHOIRZUDSMRNI-RIPRBREISA-N 480.565 2.847 0 1 JFAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2cccc(Cl)c2)O1)N1CCCCC1 95886697 QSDAVRVEDJJAQO-BURNTYAHSA-N 465.978 2.884 0 1 JFAF C[C@H]1C[C@]2(O)C(=O)[C@@]3(C)[C@H](O)[C@@H]4[C@H](CC[C@@]3(C)[C@H](O)[C@H]2[C@H]1OC(=O)c1ccccc1)C4(C)C 96927029 BINXIALJEOVUMZ-CASMLEBLSA-N 456.579 2.982 0 1 JFAF CNc1ccccc1C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C 103224657 GBNPWIIHHOENSI-YXKOJEMPSA-N 481.589 2.722 0 1 JFAF CC1CCN(C(=O)[C@H](CCn2cccc2C#N)NS(=O)(=O)c2ccc3cc[nH]c3c2)CC1 115086525 AFQNQMQRHXUWTJ-NRFANRHFSA-N 453.568 2.837 0 1 JFAF COc1cc(C(=O)C(=O)N2[C@H]3CCC[C@H]2[C@@H]2c4ccccc4CCN2C3=O)cc(OC)c1OC 169361040 NTWYIYULRGRJGU-IPJJNNNSSA-N 464.518 2.784 0 1 JFAF CN(C)CCn1cc(Nc2ncc3c(n2)-c2c(nn(C)c2-c2ccc(-c4cnn(C)c4)nc2)CC3)cn1 224951403 HGXOLSAJHMUDJP-UHFFFAOYSA-N 495.595 2.940 0 1 JFAF CC1(C)O[C@@]2(C[C@@H]1[C@]1(C)C=CC(=O)O1)C[C@]1(O)[C@H](CC[C@]34C[C@@]31[C@H](O)O[C@H]4c1ccoc1)O2 238766707 RTHMXERROKRXAX-RMIQQQRASA-N 458.507 2.743 0 1 JFAF Cc1c(NS(=O)(=O)c2ccc3nc(Cc4ccc(N)nc4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C 587253767 DQIQYOLMQUGYBG-UHFFFAOYSA-N 489.561 2.730 0 1 JFAF CCCn1cnc2c1c(=O)n(CCCC[C@]1(C)CC(=O)c3cc(C)cc(N)c3O1)c(=O)n2C 587392590 ZTJGHSNDOZJLDW-XMMPIXPASA-N 453.543 2.792 0 1 JFAF CCOc1ccc(-c2nn(C(=O)N[C@@H]3CCS(=O)(=O)C3)c(=O)c3ccccc23)cc1OCC 587671431 RWRFDQFWRXWLJC-MRXNPFEDSA-N 471.535 2.606 0 1 JFAF CN(C)C(=O)c1ccc2c(c1)[C@H](c1ccc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)o1)NCC2 962927291 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CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)NCc3ccco3)c21 2461311 GRGBYFPOPYQEJG-UHFFFAOYSA-N 469.357 2.821 0 3 JFAF CCCS(=O)(=O)NC(=O)[C@]1(C)CCCN(C(=O)c2cc(OC)ccc2Br)C1 61929107 NUYXPNBTSSDIFO-GOSISDBHSA-N 461.378 2.556 0 3 JFAF C[C@H](OC(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c1)C(=O)N[C@@H]1CCCC[C@@H]1C 12934019 KDJUOWMZZHQAEX-NPGRCNIMSA-N 466.600 2.725 0 1 JFAF CCOC(=O)C[C@@H]1CN(CCCCn2c(=O)cc(Nc3ccc(C)c(CC)c3)[nH]c2=O)CCO1 13522423 VUHRDTJYEFOBHG-OAQYLSRUSA-N 472.586 2.585 0 1 JFAF O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Br)s1 13673233 RPXYGWOWNPRMRE-AWEZNQCLSA-N 480.340 2.629 0 1 JFAF CC(C)[C@H]1C(=O)N[C@H](CO)Cc2c[nH]c3c([C@H](c4c[nH]c5ccccc45)[C@@H](O)CO)ccc(c23)N1C 13894113 NXVPLRFWXAISBZ-YZECAJMQSA-N 490.604 2.628 0 1 JFAF COc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(CCCN3CCOCC3)CC(=O)N21 15956082 FYZNTOAVNPXFCM-YIXXDRMTSA-N 488.588 2.584 0 1 JFAF biogenic CO[P@@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(OCc5ccccc5)nc(N)nc43)[C@](C)(F)[C@@H]2O1 66262246 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2356497372 LRXHFDHIHFRULZ-XLKKCASTSA-N 477.598 2.600 0 1 JFAF CC(C)[C@H](C)C=C[C@@H](C)[C@@H]1CC[C@@]2(O)[C@]3(O)C(=O)[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356610308 XVBWIRYDRDXAIY-ZSLQJOFUSA-N 478.670 2.985 0 1 JFAF COc1cccc(N2CCN(C(=O)[C@H]3[C@H]4C=C[C@@]5(CN(Cc6ccccc6Cl)C(=O)[C@H]35)O4)CC2)c1 248116921 BYZCBTXPYHQRRF-HKQJZWTQSA-N 493.991 2.979 0 3 JFAF CN(C)c1ccc(C2=NO[C@H](c3cc(Br)ccc3F)[C@@H]2C(=O)NCCOCCO)cc1 4039598 BVCDGWPDVLBWKT-TZIWHRDSSA-N 494.361 2.871 0 1 JFAF O=C(N[C@@H]1CCN2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2C1)[C@@H](O)c1ccccc1 25199577 WKTMQGSVOGXEEE-NJAFHUGGSA-N 458.312 2.599 0 1 JFAF biogenic CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1[C@H]2OCCF)COC(=O)[C@]3(O)CC 27202389 VBLSJMWHQDQKDW-UPVQGACJSA-N 454.454 2.832 0 1 JFAF COc1cc(/C=C/C(=O)N2CCN(c3nc(N)c4cc(OC)c(OC)cc4n3)CC2)cc(OC)c1 27418064 GUBDSNGFMJMFPN-AATRIKPKSA-N 479.537 2.608 0 1 JFAF COc1c(N2C[C@H]3NCCC[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(O)cc3)c12 28390833 ZYSIMNRZKULPEV-BFUOFWGJSA-N 453.470 2.730 0 1 JFAF OC[C@H]1O[C@@H](Oc2cccc3[nH]cc(Cc4ccc(-c5ccccc5)cc4)c23)[C@H](O)[C@@H](O)[C@@H]1O 28572401 WHIJALZOCQDRDN-UIKHAHSZSA-N 461.514 2.604 0 1 JFAF C[C@@H]1CCCCN1CCNC(=O)c1ccc2c(=O)n(Cc3ccccc3Cl)c(=O)[nH]c2c1 28642686 HIXMZOMWFJJFTN-MRXNPFEDSA-N 454.958 2.996 0 1 JFAF CC1(C)CN=C2C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4COc4cccnc4)ccc3N2C1 34637112 VEGAQZDUEIRJLE-INIZCTEOSA-N 454.552 2.755 0 1 JFAF CCCN1C(=O)[C@H]2[C@@H](C(=O)Nc3cccc(OC)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1C 35213427 UMQQHEZCQAYKEE-OQGDMWDSSA-N 481.593 2.889 0 1 JFAF O=S(=O)(NC[C@H]1C[C@H]2CCN1C[C@@H]2CN1CCN(c2ccc(F)cc2)CC1)c1ccccc1 43527396 DSFMGTKQRYZMAQ-ZFGGDYGUSA-N 472.630 2.637 0 1 JFAF biogenic COc1ccccc1CC(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 82196506 MESMRQVYZQXPEI-KIHHCIJBSA-N 466.578 2.844 0 1 JFAF COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@H](C)[C@@H](O)c3ccccc3)N(C(=O)c3cnccn3)C2)c1 82213837 ZHDRNHANZCTUPJ-QVJDATKISA-N 490.560 2.523 0 1 JFAF CCOc1cc2cc(-c3c(C)nc(NCC4CC4)nc3N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)oc2c(C)n1 84689494 DONFDHBRTMLPCG-ZYOFANERSA-N 483.569 2.637 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H](C)N(Cc2nccs2)C[C@H]1C 95692436 ILRMXYQNFGXKSX-GQIGUUNPSA-N 496.655 2.521 0 1 JFAF CO[C@@H](CN(C)C(=O)C1CCOCC1)[C@H](C)CN(C(=O)Nc1ccc(F)cc1)[C@H](C)CO 95899162 OIIKGOKDOCINHJ-LZJOCLMNSA-N 453.555 2.577 0 1 JFAF COc1ccc(-c2cn(CC[C@H]3CC[C@H](NS(=O)(=O)c4ccccc4C)[C@H](CO)O3)nn2)cc1 95906472 VZZKVPMYRVBRIC-GIWBLDEGSA-N 486.594 2.539 0 1 JFAF Cc1ccccc1S(=O)(=O)NCC[C@@H]1CC[C@H](NC(=O)Nc2cccc(F)c2)[C@@H](CO)O1 95906728 LVRMBNMFBBUJLE-SLFFLAALSA-N 465.547 2.533 0 1 JFAF CCN(Cc1ccncc1)c1ccc(C(=O)N2CCc3ccc(OS(N)(=O)=O)cc3C2)cc1 103301273 LARHDVXDKXYZNW-UHFFFAOYSA-N 466.563 2.889 0 1 JFAF O=C(Cc1cccc(C(F)(F)F)c1)Nc1cncc(C(=O)c2cn(C(CO)CO)c3ncncc23)c1 169707831 UNEIAYXWQDIHHK-UHFFFAOYSA-N 499.449 2.783 0 1 JFAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)c2cc(OC)ccc2OC)C1 299879308 KNJNWFAYBPTVQP-QFUCXCTJSA-N 450.576 2.627 0 1 JFAF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(OC)c1OCC(N)=O 587579471 NSYJTXCAWQGMHH-REWPJTCUSA-N 451.431 2.976 0 1 JFAF CC(C)(O)[C@@H](NC(=O)Nc1cc2[nH]nc(NC(=O)N3C[C@H]4COC[C@H]4C3)c2cn1)c1ccc(F)cc1 1772629337 YUPHLYYEHHKLOG-MDOVXXIYSA-N 497.531 2.841 0 1 JFAF CCc1cnccc1C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 1857594537 JAGRUTRHAYBFKA-RDGDOILBSA-N 475.589 2.712 0 1 JFAF COc1cccc(CNS(=O)(=O)c2cnc3ccc(-c4cnc(N)c(C(F)(F)F)c4)nn23)c1 1857761101 DSLCLPOCXCNRFO-UHFFFAOYSA-N 478.456 2.879 0 1 JFAF C[C@H]1[C@@H](C)[C@@H](O)[C@H]2C=CC[C@@H](C)C(=O)[C@](C)(O)C=COC(=O)O[C@@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]13 2356448338 AACRGLGMYMOOSO-KBSCVPKZSA-N 497.588 2.928 0 1 JFAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@@H]1[C@@H]2C 2356756447 HESWABSSQSZCQW-ZXRJGXQASA-N 462.627 2.914 0 1 JFAF COc1ccccc1-n1c(SCC(N)=O)nnc1-c1ccc(S(=O)(=O)N2CCCCC2)cc1 6545922 VOLQHIMUSFKTJG-UHFFFAOYSA-N 487.607 2.695 0 3 JFAF CC(C)(C)OC(=O)NCCCCCNC(=O)c1[nH]cnc1C(=O)N1CCN(c2ccccc2)CC1 61949663 MMGGDKYGLNSIMS-UHFFFAOYSA-N 484.601 2.797 0 3 JFAF CC(C)[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1 777398 VKIJANJGVRXASP-XZOQPEGZSA-N 470.614 2.503 0 1 JFAF N[C@@H](Cc1ccc(CC(=O)N[C@H]2C[C@H](C(=O)O)Nc3cc(Cl)cc(Cl)c32)cc1)C(=O)O 3783986 UKTZQBLOPUZNDT-BHYGNILZSA-N 466.321 2.617 0 1 JFAF COc1ccccc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)NCCCN1CCCC1=O 4044174 LMDJTQJUKXAMMZ-ILBGXUMGSA-N 464.566 2.982 0 1 JFAF O=C(NCCOCCO)[C@H]1C(c2ccccc2)=NO[C@@H]1c1cc(Br)ccc1F 4049160 MQPXLSXDVQXYRU-PKOBYXMFSA-N 451.292 2.805 0 1 JFAF CCOP(=O)(CC(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@H](CO)CC(C)C)OCC 4500108 ZOKDZQSQNDGOHT-BHDDXSALSA-N 498.557 2.962 0 1 JFAF C[C@H]1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)OC4CCN(C)CC4)cn1c23 28464509 ARYVWAUDWVPWDE-HNNXBMFYSA-N 457.546 2.860 0 1 JFAF CC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(C)(=O)=O)CCN(C3CCOCC3)C2)CC1 36479039 GZBNSNLOUUIGBF-UHFFFAOYSA-N 459.612 2.858 0 1 JFAF CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4cccc(Cl)c4)CC3)nc21 45318390 DORVZIYMQNAKAD-UHFFFAOYSA-N 472.958 2.682 0 1 JFAF Cc1cc([C@@H](OC[C@@H](O)CNc2nnn[nH]2)c2ccncc2)c2cc(Br)ccc2n1 49049394 NXMAARNWGIQIIY-KXBFYZLASA-N 470.331 2.793 0 1 JFAF CCCCNC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1csc(-c2cc(OC)cc(OC)c2)n1 82084246 MRQLAOJEYJQCTH-GOSISDBHSA-N 494.639 2.669 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CC2)Oc2ncc(-c3cccc(F)c3)cc2C1=O 95701559 BPYSZJNFGVGAPK-ZMPRRUGASA-N 455.530 2.976 0 1 JFAF CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@@H]1N2C(=O)C1CCCC1 95793557 WTBVKPJJFLIFKR-UKYPWABBSA-N 475.589 2.835 0 1 JFAF O=C(NCC1CC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]1N2Cc1ccncc1 95879461 QPUICFHKLATITC-AFQFEXIYSA-N 488.563 2.739 0 1 JFAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2nccs2)O1)NCc1ccc(Cl)cc1 95885587 VGHPQXJRMURGME-LWYYNNOASA-N 466.003 2.612 0 1 JFAF CNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4ccccc4F)cc3C(=O)N2C)O1 95891568 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COc1ccccc1N1CCN(C[C@@H](O)CCNC(=O)c2ccc3cc(F)ccc3n2)CC1 473248572 ORSIHAZQLFPIQY-FQEVSTJZSA-N 452.530 2.686 0 1 JFAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@@]2(N1)C(C(O)(O)C(F)(F)F)=COc1ccc(Cl)cc12 962899137 QJUXUGOLZQICPV-UGSOOPFHSA-N 459.779 2.841 0 1 JFAF CCOc1ccc([C@]2(C)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1CN1CCCCC1 963201242 GELSMCKJEUMJQW-BCQCSXDESA-N 477.609 2.816 0 1 JFAF C[C@@H]1CC[C@@H](C(=O)N2CCCC2)CN1c1ncc2nc(C3(n4cc(Cl)cn4)CC3)nc-2[nH]1 1772588149 SXBXWRIVFGKKIH-HUUCEWRRSA-N 454.966 2.919 0 1 JFAF Cc1cn([C@H]2C[C@@H](OC[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)CO2)c(=O)nc1O 1772616085 RKVWICJBZFKREQ-KKUZNLIRSA-N 495.469 2.721 0 1 JFAF CN[C@H](CC(=O)N1CCN(c2nc(N)c3cc(OC)c(OC)c(F)c3n2)CC1)c1ccc(F)cc1 1772653725 SDZYAEFSHKGZDN-QGZVFWFLSA-N 486.523 2.507 0 1 JFAF O=C(CCN1C[C@@H]2COC[C@H]2C1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2 1857584171 IYGWBUJAZREFII-ZIAGYGMSSA-N 455.609 2.972 0 1 JFAF Cc1c(C(=O)N2[C@H]3CC[C@H]2CN(c2ccc(Cl)cc2)C3)cnn1-c1nc(=O)c2cccn2[nH]1 1857604660 SHWNDLIZPFLQPC-ROUUACIJSA-N 463.929 2.664 0 1 JFAF CC(C)=CCc1c(O)cc(O)c2c(=O)c(O[C@@H]3O[C@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccccc3)oc12 2356595178 VVWQFHBZEMQMDV-ZCPCQPFGSA-N 484.501 2.586 0 1 JFAF O=C1NC[C@H](CCC(=O)N2CCc3ccccc32)N2C[C@@H](NCc3cccc(Cl)c3)C[C@H]12 2356835455 KSAXWTBAUNXOBI-QNWVGRARSA-N 452.986 2.740 0 1 JFAF CC(=O)N1CCOc2ccc(S(=O)(=O)N3CCC(C(=O)Nc4ccc(F)cc4)CC3)cc21 9116858 VBUVUDNGVSYSQR-UHFFFAOYSA-N 461.515 2.610 0 3 JFAF CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3F)cc2OC[C@H](C)NC[C@@H]1C 95661186 DHNAZJFKQHWVTC-QYWGDWMGSA-N 479.574 2.720 0 3 JFAF COC(=O)[C@@H]1CCC(=O)N1C(c1cc(OC)c(OC)c(OC)c1)c1cc(OC)c(OC)c(OC)c1 5922941 ZQMFYUYUXTWSHO-INIZCTEOSA-N 489.521 2.992 0 1 JFAF COc1ccc(-c2cc3c(c(=O)o2)C(=O)[C@@H]2[C@](C)(O3)[C@@H](O)C[C@H]3[C@@](C)(CO)[C@@H](O)CC[C@]23C)cc1 28759537 RFFLZGNLGAQYOY-GZMAMDOFSA-N 484.545 2.806 0 1 JFAF c1cc(CN2CCCC2)cc(-c2nnnn2[C@@H]2CO[C@@H]3[C@@H](NCC4CCCCC4)CO[C@@H]32)c1 36364706 BINNOGZXQCBITG-OLKYXYMISA-N 452.603 2.813 0 1 JFAF biogenic Cc1nnc2n1-c1ccc(NC(=O)CN3CCN(C(=O)c4cccc(Cl)c4)CC3)cc1CC2 40380472 LMHXYYWKRMVMDH-UHFFFAOYSA-N 464.957 2.724 0 1 JFAF CN1C(=O)[C@H](Cc2ccc(C(=N)N)cc2)Oc2cc(NC(=O)[C@@H](Cc3ccccc3)C(=O)O)ccc21 40395458 UTAQYOGHYZHPKV-OFNKIYASSA-N 486.528 2.819 0 1 JFAF O=C(C[C@H]1C[C@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccc2c(c1)OCO2 95604035 QMCTVSBWWAXRIG-SNXCTZGFSA-N 494.544 2.855 0 1 JFAF CCCN1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3cnccn3)cc2OC[C@H]1C 95680917 UDYWKTSHZHHIHT-IXFSTUDKSA-N 469.586 2.945 0 1 JFAF CCCN1C[C@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3cnccn3)cc2OC[C@H]1C 95680918 UDYWKTSHZHHIHT-YZZKKUAISA-N 469.586 2.945 0 1 JFAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2cccc(Cl)c2)O1)Nc1nccs1 95886635 XGIFEUMLLFUFSG-OKYOBFRVSA-N 451.976 2.935 0 1 JFAF CC1CN([C@@H]2Cc3ccc(OCCNS(=O)(=O)c4cn(C)cn4)cc3[C@H]2Cc2ccccc2)C1 114195421 OMUNIDNULDRORK-JWQCQUIFSA-N 480.634 2.980 0 1 JFAF NC(=O)n1cc(NC(=O)N2[C@H](C(=O)NCc3cnc(Cl)s3)C[C@H]3C[C@H]32)c2ccccc21 143887431 WEABTCWQGMONAN-GTTSAUCSSA-N 458.931 2.989 0 1 JFAF C[C@@]1(c2sc(C(=O)NCc3ccncn3)cc2Cl)CS(=O)(=O)C2(CCCCC2)C(N)=N1 217747977 QPKDYJQFYDRGIU-IBGZPJMESA-N 482.031 2.825 0 1 JFAF C[C@H]1C/C=C/[C@H]2[C@@H](O)[C@@H](C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]23OC(=O)O/C=C/[C@@](C)(O)C1=O 255191356 AACRGLGMYMOOSO-NRIRDZCESA-N 497.588 2.928 0 1 JFAF COc1cc2c3c(c1)O[C@](C)(c1ccc(S(=O)(=O)N4CCCC[C@H]4C(=O)O)cc1)[C@@H](C2)C3=O 587450925 WAELNGRMALLGNY-AXHZCLLHSA-N 471.531 2.986 0 1 JFAF CCN(CC)c1ccc(-c2nn(-c3nc(O)c4cnn(C)c4n3)c(=O)c3ccccc23)c(O)c1 587667474 KEMVUGAXGPBMJO-UHFFFAOYSA-N 457.494 2.987 0 1 JFAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2cnc(C3CC3)nc2)C[C@H]1c1ccc(F)cc1 1772656884 DRIDMZQZIIJZGH-NRFANRHFSA-N 458.559 2.708 0 1 JFAF Cc1sc([C@H]2CCCN2C(=O)CNS(C)(=O)=O)cc1C(=O)Nc1ncc(Cl)s1 1857649324 SLWVURFIEQTNAL-LLVKDONJSA-N 463.006 2.631 0 1 JFAF CC(C)[C@@H](c1cc(-c2c[nH]c(=N)cc2C(F)(F)F)nc(N2CCOCC2)n1)S(C)(=O)=O 1857753672 STMFFHAFMRXRTR-KRWDZBQOSA-N 459.494 2.548 0 1 JFAF CC1=CCC[C@@H]2[C@]1(C)[C@H](O)[C@H](O)[C@]1(C)O[C@]3(COC(=O)C3)C[C@H](OC(=O)c3cccnc3)[C@]21C 2356625204 DKZZSXIGMYMOLZ-OCHZQMDCSA-N 471.550 2.576 0 1 JFAF CCCCCCC1=NO[C@@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)NCCOCCO 4212705 OCECZMHXEYTENN-PMACEKPBSA-N 452.548 2.851 0 1 JFAF COc1ccccc1S(=O)(=O)N(CC(N)=O)c1cc(C)cc(OCCNc2ccncc2)c1 13494018 DKTPVDUBCWMCJR-UHFFFAOYSA-N 470.551 2.570 0 1 JFAF NS(=O)(=O)c1ccc(CN2CCCN(CC[C@@](O)(c3ccccc3)c3cccc(O)c3)CC2)cc1 28378907 YJDWKZUPERRHIJ-HHHXNRCGSA-N 495.645 2.874 0 1 JFAF C[C@H]1COc2c(N3CCN(CC(=O)c4ccc(F)cc4)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 28712698 QSEFBLBSYKGKJQ-AWEZNQCLSA-N 483.471 2.936 0 1 JFAF CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2cnc(OC[C@@H](O)CO)cn2)cc1Cl 34177197 VLNCSFSUMBLRSP-DLBZAZTESA-N 498.001 2.568 0 1 JFAF N=C(N)NCCC[C@@H](NC(=O)c1ccc2ccccc2n1)C(=O)NCc1ccc(C(F)(F)F)cc1 38149857 OHNQLFJUCKOAQJ-LJQANCHMSA-N 486.498 2.932 0 1 JFAF CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NCC(=O)O)CC[C@@]3(OCCCc2ccccc2)[C@H]1C5 66065936 DXMVOGQVUHPMCQ-OUBLWOLJSA-N 478.589 2.876 0 1 JFAF O=c1[nH]c2c(O)ccc([C@@H](O)CNCCCOCCNCCc3cccc(Cl)c3)c2s1 72178337 CQRZBEVGLZUXHH-IBGZPJMESA-N 466.003 2.811 0 1 JFAF O=C(C[C@H]1CC[C@H](NC(=O)c2cccnc2)[C@@H](CO)O1)NCc1ccc(Cl)c(Cl)c1 95675232 AQOAQYOOWGGKER-AYOQOUSVSA-N 452.338 2.733 0 1 JFAF CCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H]1C 95679963 JSWFHCQXYHYTBM-BSRJHKFKSA-N 489.613 2.794 0 1 JFAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)C1CCCC1)[C@@H](C)CO2 95687686 MSMBJMYYGSVYEG-IUKKYPGJSA-N 489.613 2.794 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H](C)N(Cc2nccs2)C[C@@H]1C 95692564 ILRMXYQNFGXKSX-TWOQFEAHSA-N 496.655 2.521 0 1 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccncc3)cnc2O[C@H]1CN(C)C(=O)C1CCC1 95701378 OGTSJSSKCCFVDH-YVHKJVDXSA-N 452.555 2.622 0 1 JFAF CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)c1cnccn1)C[C@H](C)[C@@H](OC)CN(C)C2=O 95796529 SCMCBJOIDZZXFN-BSRJHKFKSA-N 497.596 2.862 0 1 JFAF CN(C)C(=O)c1ccc(-c2ccc([C@H]3[C@@H](CO)N4C(=O)CN(C(=O)C5CCCC5)C[C@@H]34)cc2)cc1 95797799 PAWNIYXGPIHGKI-BFLUCZKCSA-N 475.589 2.743 0 1 JFAF CNC[C@H]1Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2CC(=O)N([C@H](C)CO)C[C@@H]1C 95834275 BHWQBEHNPRITAQ-WJONJSRFSA-N 496.029 2.509 0 1 JFAF CCCN1[C@H](C(=O)N2CCCCC2)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4OC)c3=O)[C@@H]21 95880485 VZAJGVBUTNTPPP-MHOPESGUSA-N 465.594 2.910 0 1 JFAF CN1C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H]2O[C@H](CC(=O)NCCc3ccncc3)CC[C@H]21 95887948 GVGZEMVWPGPFLW-BGWNEDDSSA-N 492.576 2.560 0 1 JFAF CN1C(=O)c2cc(NC(=O)c3cccs3)ccc2OC[C@@H]2O[C@H](CC(=O)N3CCOCC3)CC[C@H]21 95888537 BONYGYTVWOCACC-DSKINZAPSA-N 499.589 2.630 0 1 JFAF NC(=O)[C@@]12CC3C[C@@H](C1)[C@H](OC(=O)N1CC[C@@H](Nc4nnc(C(F)(F)F)s4)C1)[C@H](C3)C2 101371255 JEIBHMSJAGIVPF-KUYDDNBASA-N 459.494 2.860 0 1 JFAF COc1cc(Br)cnc1C(=O)Nc1ccc(F)c([C@]2(CF)COCC(N)=N2)c1 113657258 BUEDFMDBDCERNC-SFHVURJKSA-N 455.259 2.796 0 1 JFAF COc1ccc2ncc(O)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 149220648 IJHGKXUQHWKCCE-UHFFFAOYSA-N 491.548 2.874 0 1 JFAF COc1ccc(C[C@@H]2COCCN2C(=O)c2ccccc2-n2nccn2)cc1-c1ncccn1 205639607 OREIPZHDUFKPTP-LJQANCHMSA-N 456.506 2.817 0 1 JFAF CCNC(=O)[C@H]1C[C@@H](n2ccc3c(N[C@H](CC)Cc4sccc4Cl)ncnc32)[C@H](O)[C@@H]1O 206502865 CKQOOYMMAAPDKH-QODLLSGVSA-N 478.018 2.998 0 1 JFAF in-man CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(N4C[C@@H]5CC[C@@H](C4)O5)c3F)C2)cc1 261189055 YKNQLSNJGWXAFI-FCRQHZQGSA-N 455.534 2.838 0 1 JFAF O=Cc1ccc(OCc2occc2-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)cc1 586900826 NHUXGGHLRJUYKD-UHFFFAOYSA-N 474.517 2.965 0 1 JFAF COc1cc2c3c(c1)O[C@@](C)(c1ccc(S(=O)(=O)N4CCC(C(=O)O)CC4)cc1)[C@@H](C2)C3=O 587451537 ZDCDOIVVHXINPQ-CYFREDJKSA-N 471.531 2.843 0 1 JFAF O=C1c2c[nH]c3nccc-3c2N([C@H]2CC[C@H](CNS(=O)(=O)C3CC3)CC2)CN1CC(F)(F)F 1772607601 WWMYENBYHOQHBQ-HDJSIYSDSA-N 485.532 2.937 0 1 JFAF Nc1ccc(C2=NN(C[C@@H]3CC(Br)=NO3)C(=O)Cc3cc4c(cc32)OCCO4)cc1 1772656235 LURFMWXMDGGDRK-HNNXBMFYSA-N 471.311 2.674 0 1 JFAF CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)C(Cl)(Cl)C(=O)N4)CC2)cc1 61943377 MUSVVOMAOFJUNY-UHFFFAOYSA-N 468.362 2.983 0 3 JFAF O=C(C[C@H]1C/C=C\C[C@H](Cc2ccc(F)cc2)C(=O)O[C@@H](c2ccccc2)CNC1=O)NCCO 61948595 NZJHTYXCVOCKIO-IYPRFQEWSA-N 482.552 2.850 0 3 JFAF COC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NS(=O)(=O)c4ccccc4F)cc3C(=O)N2C)O1 95889485 ZVEHYANGAJNEBI-ZAAXVRCTSA-N 492.525 2.570 0 3 JFAF CC[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccco1 27328102 NLQSCVDOWLITDK-VQTJNVASSA-N 457.527 2.701 0 1 JFAF COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN(CCO)CCO 29554248 OBECJVAODZZPOU-UHFFFAOYSA-N 450.898 2.840 0 1 JFAF Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC2CCN(C(=O)CN)CC2)c2ccccc12 35242678 UJTIDXNZRJUKLM-UHFFFAOYSA-N 480.590 2.629 0 1 JFAF Cc1nc(C)c(CN2CCN(C(=O)c3ccc(I)cc3)CC2)nc1C 40828993 PDSOQYMJJYJJJB-UHFFFAOYSA-N 450.324 2.964 0 1 JFAF CC(C)S(=O)(=O)N1CCN(c2cnn(-c3cccc(F)c3)c(=O)c2OC2CCCC2)CC1 66076204 IINZLWKFWGEANY-UHFFFAOYSA-N 464.563 2.553 0 1 JFAF CCCCOCCCNC(=O)[C@H]1C[C@H](OCCCC)CN1C(=O)CN(C)C(=O)c1ccccc1 82199235 RQJRNQVYEFXYSZ-XZOQPEGZSA-N 475.630 2.868 0 1 JFAF CC[C@H]1Cn2c(c(NCc3ccc(NC(C)=O)cc3)c(=O)n(Cc3ccc(F)cc3)c2=O)N1 82207625 KSXNDHHMZFZCJX-IBGZPJMESA-N 451.502 2.972 0 1 JFAF CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1Cc1ccccc1 82236110 ISSDBSUNPCECCP-DNQXCXABSA-N 492.620 2.618 0 1 JFAF Cc1nc(NCC(F)(F)F)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1 84634581 PJXRQVKQIYGULL-NODPJGRNSA-N 469.489 2.550 0 1 JFAF O=C(NC1CCC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]1N2C(=O)c1ccccc1 95879077 YLMJNTQMUFAHQI-VGCGRUFVSA-N 473.573 2.888 0 1 JFAF COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]1N2C(=O)c1ccccc1F 95879309 WCPUHPGBPOATAV-QQUTXWOLSA-N 462.477 2.631 0 1 JFAF CNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Nc4ccccc4)cc3C(=O)N2C)O1 95888557 AUSMHQLGJIQOBG-HFSMHLIXSA-N 452.511 2.847 0 1 JFAF CN1CCN(C(=O)C[C@H]2C[C@H]3c4cc(NC(=O)Nc5ccc(F)cc5)ccc4O[C@H]3[C@H](CO)O2)CC1 95900288 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491.032 2.512 0 1 JFAF CCC[C@@H](C)S(=O)(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1 28968577 QTSJSLQPUUQLOW-DCEDVJGZSA-N 490.666 2.867 0 1 JFAF COc1ccc2c(c1)CO[P@](=O)(OC[C@@H]1C[C@H](F)[C@@H](n3cnc4c(N)ncnc43)O1)O2 29389071 FZNHHDUYEVPCCQ-DERVWYNUSA-N 451.351 2.777 0 1 JFAF COc1ccc2c(c1)CO[P@](=O)(OC[C@H]1C[C@H](F)[C@@H](n3cnc4c(N)ncnc43)O1)O2 29389079 FZNHHDUYEVPCCQ-RVTDWIBLSA-N 451.351 2.777 0 1 JFAF CCCCc1c(-c2ccc(O)c(-c3cn(CCOCCOCCN)nn3)c2)[nH]c2nccnc12 43060089 SIUXIGRIGVUACE-UHFFFAOYSA-N 465.558 2.924 0 1 JFAF COc1ccc2nccc(NCC3(O)CCN(C[C@@H](O)c4ccc5c(c4)NC(=O)CS5)CC3)c2n1 45335074 WEIVSGURIMHARU-HXUWFJFHSA-N 495.605 2.655 0 1 JFAF CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CN(C(=O)c1ccc(OC)c(OCCCOC)c1)C(C)C 62188906 UZTWTKGFIWIYEJ-HJNYFJLDSA-N 495.661 2.592 0 1 JFAF CN1CCN(CCCNC(=O)[C@@H]2CCCN2C(=O)c2csc(-c3ccc(Cl)cc3)n2)CC1 82085318 IWFCUZXVNUVYDV-FQEVSTJZSA-N 476.046 2.822 0 1 JFAF COc1ccccc1CC(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)NCCO 82213425 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COc1ncc(-c2cc3c(c(NC(=O)CC4CCOCC4)c2)COC3)cc1NS(C)(=O)=O 1857580707 LXXXCAGCXBZYMJ-UHFFFAOYSA-N 461.540 2.914 0 1 JFAF CC(C)(C)NS(=O)(=O)c1cccc(S(=O)(=O)c2cccc(S(=O)(=O)NC(C)(C)C)c2)c1 3017872 QMHACJQJWKNSRU-UHFFFAOYSA-N 488.653 2.673 0 3 JFAF COc1cc([C@@H]2CN3C(=O)CN(CCO)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)ccc1OC(C)C 2129962 DUVCCHFHFOJXBJ-UZTOHYMASA-N 477.561 2.988 0 1 JFAF biogenic NCCCC[C@H](C(=O)NCc1ccc(CN)cc1)n1cccc1C(=O)NCCc1ccccc1 26492061 KCPYGYULBICKPQ-XMMPIXPASA-N 461.610 2.906 0 1 JFAF CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)c1ccccc1)C(=O)C=O 27212071 AOLGCVALHOKYCW-BDTNDASRSA-N 473.614 2.661 0 1 JFAF CCN(CC)C(=O)N1C(=O)C2(CCC2)[C@@H]2[C@@H]1CCN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C 29400555 ZRSOYQBQWHFKPK-BZSNNMDCSA-N 464.607 2.980 0 1 JFAF COc1cc(OC)cc(C(=O)C(=O)N2[C@H]3CCC[C@@H]2C(=O)N2CCc4cc(OC)cc(OC)c4[C@H]32)c1 34799825 PEJPMTSAMVAWNM-IMSXRSKXSA-N 494.544 2.793 0 1 JFAF O=C(Nc1cccnc1)c1ccc(CNS(=O)(=O)c2ccc(CN3CCOCC3)cc2)cc1 39404101 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C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)c3ccncc3)ccc2O[C@@H]1CN(C)CC1CC1 95845987 SYFPIFMYPOUWQT-OSWQYVSFSA-N 480.609 2.825 0 1 JFAF O=S(=O)(c1ccccc1)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4cncnc4)cc3)[C@@H]2C1 95874097 PCFAVEZINIGRQN-ISJGIBHGSA-N 464.591 2.757 0 1 JFAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccc(F)cc2)O1)N1CCc2ccccc2C1 95885942 KNZMNGHBCOUWJQ-SSUZURRFSA-N 468.569 2.910 0 1 JFAF COc1cccc(NC(=O)[C@H]2[C@@H]3C(=O)N(C(C)C)[C@H](C(=O)N[C@@H]4CCCC[C@@H]4C)[C@]34C=C[C@H]2O4)c1 169295564 RZFCFNKCEHOXSQ-YGFFVATKSA-N 481.593 2.888 0 1 JFAF CN1CCN(c2ccc(Nc3ncc4c(=O)c(C(N)=O)cn([C@H]5C[C@H]6CC[C@H]5C6)c4n3)cc2)CC1 261166365 RZUCEFAFHFOZJN-HOIFWPIMSA-N 473.581 2.747 0 1 JFAF COc1cc2ncnc(-n3[nH]c(-c4ccccn4)nc3=N)c2cc1OCCCNC(=O)OC(C)(C)C 653689438 RKPPZDOAWVJYLJ-UHFFFAOYSA-N 492.540 2.987 0 1 JFAF Nc1ncc(-c2cc([C@H]3[C@H]4CN(C5COC5)C[C@H]43)nc(N3CC4CC3C4)n2)cc1C(F)(F)F 653752938 NZUBIUQZNHATSY-MEJJKBAISA-N 458.488 2.782 0 1 JFAF O=C(C[C@@]1(C2CC2)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21)C(F)F 963731853 QCHLYGWQVGPCRM-RLSLOFABSA-N 472.488 2.548 0 1 JFAF C[C@]1(c2ccc(F)cc2)NC(=O)N(C[C@H](O)CN2CCN(c3cccc4ccccc34)CC2)C1=O 1857648724 ZBOIINMMAKPIPZ-AJTFRIOCSA-N 476.552 2.929 0 1 JFAF CCCCCC[C@@H]1C=C([C@]2(C(=O)OC)C[C@H]([C@H](O)[C@H](O)CCCC)C[C@@]23C[C@H](O)OC3=O)C(=O)O1 2356325815 RHJWYXRFXNIOBN-XLSZERHZSA-N 496.597 2.542 0 1 JFAF C[C@@H](CO)[C@@H](C)[C@H](O)[C@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C 2356482127 GIHKVCBPOTYEGP-YBZGOWJJSA-N 480.686 2.778 0 1 JFAF COC(=O)C1CCN(C(=O)[C@H]2CN3CC[C@H]2C[C@H]3Cn2cc(CSc3ccccc3)nn2)CC1 2356827199 HOECWZJESZCSHF-RRPUWOKSSA-N 483.638 2.692 0 1 JFAF COC(=O)C1=C2CCC3=C2[C@@]2(C1)[C@@]1(COC(C)=O)[C@@H](CC3)CN3C[C@H](C)[C@@H](C[C@H]1OC(C)=O)[C@]32O 2356862542 VBYDVWUWBREDSJ-BBOOEEBJSA-N 485.577 2.502 0 1 JFAF Cc1noc(C)c1S(=O)(=O)NC(=O)[C@]1(C)CCN1C(=O)C1(c2ccc(Cl)cc2)CCC1 61907631 VGKHIAWGUJAXLF-FQEVSTJZSA-N 465.959 2.863 0 3 JFAF O=C(c1cc2c([nH]1)CCNC2)N1CCN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1 13584063 JIPAZWNQCQAUPS-UHFFFAOYSA-N 458.971 2.614 0 1 JFAF CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)[C@@](C)(c1cc(F)cc(F)c1)O2 14966361 OJPCZEDCYHLAEY-RUZDIDTESA-N 496.518 2.926 0 1 JFAF O=C1Nc2ccc(-c3ccc4c(c3)OCO4)cc2C(=O)N2CCN(S(=O)(=O)c3cccs3)C[C@H]12 25207989 XFXDRZCKPHKEOS-GOSISDBHSA-N 497.554 2.611 0 1 JFAF biogenic O=C(CCNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NCP(=O)(O)O)OCc1cccnc1 27559784 USIGUJDDKVEGLY-QHCPKHFHSA-N 497.488 2.634 0 1 JFAF O=C1CNCCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)C1 28817186 QBWGGFOGWBCOKX-UHFFFAOYSA-N 484.539 2.984 0 1 JFAF CC[C@H](C)[C@H](NC)C(=O)N[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N/C=C\c2ccc(cc2)O[C@H]1C(C)C 33831629 ARFZEJYVBXGWDN-YIWIUEFGSA-N 486.657 2.840 0 1 JFAF in-man COc1cc(-c2nc(N3CCC[C@H](C(N)=O)C3)ncc2-c2ncc(C)o2)cc(OC)c1OC 82167079 FBWDDWDMMVGCJN-AWEZNQCLSA-N 453.499 2.835 0 1 JFAF CC(=O)Nc1ccc(CNc2c3n(c(=O)n(CCc4scnc4C)c2=O)[C@@H](C)CN3)cc1 82224482 AMMKILQKRQQXEA-ZDUSSCGKSA-N 454.556 2.575 0 1 JFAF CCC(=O)N(C)C[C@@H]1Oc2cc(-c3ccccc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 95714991 XVBZBBMBBLECEQ-FGSXEWAUSA-N 460.596 2.991 0 1 JFAF CCCNC(=O)N1CC2(CCN(C(=O)CC)CC2)c2c(n(C)c3cc(OC)ccc23)[C@@H]1CO 95865593 XMJRSMOIJVNMGC-FQEVSTJZSA-N 456.587 2.926 0 1 JFAF CC(=O)Oc1cc(OC(C)=O)c(OC(C)=O)c2c1C[C@@H]1C(=O)[C@]3(CCc4ccccc43)C(=O)[C@@H]1C2 105477303 XJVZXWIZAYAVHC-ASHZAFPQSA-N 476.481 2.830 0 1 JFAF COc1ccccc1N1CCN(C(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C=C[C@H](C5)[C@@H]4C3=O)c2)CC1 195431611 RNIBURLHTLBLFJ-LFVIRAHLSA-N 457.530 2.969 0 1 JFAF CCOC(=O)/C=C/c1ccc(C(F)(F)[C@](O)(Cn2cnnn2)c2ccc(F)cc2F)nc1 205712623 OSXQTSNGAHYVDC-AMGQUURNSA-N 451.380 2.602 0 1 JFAF COc1cc2c(N)nc(N3CCN(C(=O)[C@@H]4CCc5ccccc5[C@@H]4N)C[C@@H]3C)nc2c(F)c1OC 210892207 OXYIQAMZCMZNEL-OXTHUFEASA-N 494.571 2.668 0 1 JFAF COc1ccc(CNc2nc(N3C[C@H]4C[C@@H]4C3)ncc2C(=O)N[C@H]2CCCCNC2=O)cc1Cl 211316185 WZVAWCCERLVMTA-MDZRGWNJSA-N 484.988 2.605 0 1 JFAF CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(OCCN(C)C)cc3[nH]2)C(C)C)cc1 586932850 JUXBZGXYWAUUBZ-HSZRJFAPSA-N 487.626 2.815 0 1 JFAF CC(=O)N[C@@H](Cc1ccc(Br)cc1)c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1 586983965 FIZGBWCKKORODZ-SFHVURJKSA-N 465.373 2.996 0 1 JFAF Oc1nc(O)c(I)c(-c2nc3ccc(F)c(Br)c3[nH]2)n1 587181830 FIKDJTRLNKRTHZ-UHFFFAOYSA-N 450.993 2.937 0 1 JFAF Cc1ncncc1-c1cc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cnc1N1C[C@H](O)[C@@H](O)C1 1772630204 DXBJQXMYBYWCOW-OALUTQOASA-N 491.882 2.809 0 1 JFAF O=C(CCN1CC[C@@H]2NCC[C@@H]21)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2 1857600455 WIUIQGIJUXOIKQ-HOCLYGCPSA-N 454.625 2.830 0 1 JFAF C[C@@]1(c2ccc(F)cc2)NC(=O)N(C[C@H](O)CN2CCN(c3cccc4ccccc34)CC2)C1=O 1857648725 ZBOIINMMAKPIPZ-AMGIVPHBSA-N 476.552 2.929 0 1 JFAF COc1ccc(-c2cc(C[C@@H]3CC[C@@H](O)[C@H](CNC(=O)c4ccc5c(c4)OCO5)O3)no2)cc1 2356615117 VMPMIXGOCXTEPV-ROKPMTFOSA-N 466.490 2.960 0 1 JFAF CC(C)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1c[nH]cn1)C(=O)c1nnc(C(C)(C)C)o1 13862588 ZXJOORMPCRZDRS-OALUTQOASA-N 478.553 2.681 0 1 JFAF COc1cc(C[C@H](CO)[C@H](CO)Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC 14616723 WMXGWZMIXCNJLL-HDICACEKSA-N 450.528 2.740 0 1 JFAF biogenic,in-vitro O=C(CCNC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NCP(=O)(O)O)OCc1cccnc1 27559786 USIGUJDDKVEGLY-HSZRJFAPSA-N 497.488 2.634 0 1 JFAF O=C1CN(S(=O)(=O)c2cccc(F)c2)C[C@H]2[C@@H](c3ccc(-c4ccc(F)cc4)cc3)[C@H](CO)N12 95795678 WCRCLFIZFUXAOZ-SONWIMMPSA-N 484.524 2.992 0 1 JFAF COc1ccccc1-c1ccc2n(c1=O)C[C@H]1[C@@H]2N(CC2CC2)[C@@H](C(=O)Nc2nccs2)[C@@H]1CO 95880292 ZZCCRLTXQIZCCA-PJIZGREPSA-N 492.601 2.993 0 1 JFAF CNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4ccc(F)cc4)cc3C(=O)N2C)O1 95888422 QQFUJZJCRLIMGX-YFVAEKQCSA-N 455.486 2.595 0 1 JFAF NC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3cccc(OC(F)F)c3F)C[C@H]3C[C@H]32)c2ccccc12 144016978 NOHKTMOEVRMVLG-LYRGGWFBSA-N 487.438 2.504 0 1 JFAF CO[C@@]1(C)CCN(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)CC[C@H]1N 261083695 CEFGOJVGEBWJJZ-QRQCRPRQSA-N 491.568 2.989 0 1 JFAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)[C@@H](C)CC)N(C(=O)c2cc(OC)ccc2OC)C1 299875128 CNJRKAMWBDQZLR-RCVZYCBYSA-N 450.576 2.627 0 1 JFAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2ccc(-n3cnnn3)cc2[nH]1 586956250 BTPYORAERFBQEI-UHFFFAOYSA-N 473.518 2.966 0 1 JFAF N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@H]1c1ccc2nsnc2c1 963666113 JMUJWHUDQTYTTG-AJSBUHFISA-N 474.542 2.894 0 1 JFAF O=C(NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1CCN(c2ncccn2)CC1)c1ccc(C(F)(F)F)cc1 2356286266 FLXPYUZVLCKWFR-SJBKTWHCSA-N 488.558 2.758 0 1 JFAF CC[C@H](Cc1ccc(O)c(OC)c1)[C@H](C[C@H](O)[C@@H](CO)Cc1cc(OC)c(O)c(OC)c1)OCO 2356351580 ALQGYKFGMXDMAF-WKDRNLAYSA-N 494.581 2.630 0 1 JFAF O=C(CC[C@@H]1CNC(=O)[C@H]2C[C@H](NC(=S)Nc3ccc(Cl)cc3)CN12)NCc1ccccc1 2356824163 GTBWJYUHLOPMQZ-PWRODBHTSA-N 486.041 2.664 0 1 JFAF CS(=O)(=O)c1ccc(-c2noc([C@@H](CC3CC3)[C@H](N)C(=O)N3CC[C@H](F)C3)n2)c(Cl)c1 14948491 AMJXVSDUENPVDD-NUTKFTJISA-N 470.954 2.575 0 1 JFAF NS(=O)(=O)c1ccccc1-c1ccc(C(=O)NCCC(=O)Nc2ccc(Cl)cn2)cc1 28366930 BCWXPYVDMCLXJB-UHFFFAOYSA-N 458.927 2.808 0 1 JFAF Cc1cc(C)c(CNc2nc(Cl)c(C)n(CC(=O)Nc3cccc(CN)c3)c2=O)cc1CN 28372432 TXDBHJJIAMIXKY-UHFFFAOYSA-N 468.989 2.990 0 1 JFAF C[C@@H](C(=O)NC1[C@H]2CC3(O)C[C@@H]1CC(F)(C2)C3)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 35087378 UNJXSHLBIKAOCS-RJPBZUQASA-N 470.511 2.759 0 1 JFAF COC(=O)C1(CNC(=O)c2cc(OC)cc(OC)c2)CCN(Cc2ccccc2OC)CC1 72125063 PVMXWBBEWBMXRG-UHFFFAOYSA-N 456.539 2.898 0 1 JFAF CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1[C@@H](C)CC 82165519 DOVNHMCXSJOGPI-QTGUNEKASA-N 472.630 2.730 0 1 JFAF O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccccn1 95867061 DGHOIRZUDSMRNI-VUHNXCBZSA-N 480.565 2.847 0 1 JFAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1)N1CCCCC1 95886190 HURMRIMVKSDOLW-BURNTYAHSA-N 465.978 2.884 0 1 JFAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NC3CCC3)O[C@H]1CO2 95889196 NUNTXCOFTURKMO-QFUCXCTJSA-N 458.559 2.658 0 1 JFAF Cc1nn(C)cc1NC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)NC(C)C)cc3C(=O)N2C)O1 95891904 XOJCFKWHPQYSTA-NQSCKRDGSA-N 498.584 2.668 0 1 JFAF COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4c(C(F)(F)F)nccc4o3)NC(=O)NC1=O)C2 149642548 CHCOFDMLMLXFJJ-FQEVSTJZSA-N 460.368 2.546 0 1 JFAF C[C@]1(Cc2nnc(C(=O)c3nc4ccc(-c5ccc(F)cc5)cc4s3)o2)NC(=O)NC1=O 210828710 SKHBXLUESNXEIF-OAQYLSRUSA-N 451.439 2.857 0 1 JFAF Cc1nc2c(OCc3ccccc3)cccn2c1[C@H](C)SCCNC1=N[S@@](=O)N=C1N 253708577 VLAJGUZWFMKSST-IWAYBZMOSA-N 456.597 2.954 0 1 JFAF COc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)N[C@H]2CC[C@H](O)CC2)cc1Cl 299826330 FUMVCIGWRQNMPD-BZSNNMDCSA-N 490.004 2.745 0 1 JFAF Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3ccc(C(=N)N)cc3[nH]2)cc1 586952571 IMFAASPHXXWKQM-SFHVURJKSA-N 472.571 2.700 0 1 JFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc2)N1 587839754 IHFZNBQAXMITBI-ADLMAVQZSA-N 491.404 2.937 0 1 JFAF CC(C)C[C@@H](N)[C@@]1(C(F)(F)F)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1 963666974 MLRIPVJFTJCCAC-VMIIQTFKSA-N 493.526 2.931 0 1 JFAF COCCNc1nc(NS(=O)(=O)c2cccc(Cl)c2Cl)c2c(OC)nn(C)c2n1 1772582394 IGXCUZWQLOVMQX-UHFFFAOYSA-N 461.331 2.538 0 1 JFAF CNC(=O)c1cccc(NC(=O)Cc2ccc(-n3c4c(c5nc[nH]c(=N)c53)CCC4)cc2OC)c1 1857620494 FDAKAIAXPIGDLZ-UHFFFAOYSA-N 470.533 2.871 0 1 JFAF COc1ccc(CN(C(=O)CSc2nnnn2C)c2cc(OC)c(OC)c(OC)c2)cc1 1857772123 PQBQLCBMQIOFMF-UHFFFAOYSA-N 459.528 2.570 0 1 JFAF CC=C(CCO)C(=O)OC(C)(C)[C@]1(CC2=CN[C](N)C=C2)Cc2cc3ccc(=O)oc3cc2O1 2356856448 MDEJTCINRFNOHQ-SANMLTNESA-N 465.526 2.999 0 1 JFAF C[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc3c(c2)OCO3)n1)C1CCCCC1 95601681 RZNBRWZQSTXMIV-MRXNPFEDSA-N 468.558 2.677 0 3 JFAF CCOC(=O)N1CCC(NC(=O)[C@H]2CC23CCN(C(=O)COc2ccc(C)cc2)CC3)CC1 12034320 WNHFKFXUPPWMLF-OAQYLSRUSA-N 457.571 2.740 0 1 JFAF O=C(O)C[C@H](NC(=O)CNC(=O)c1ccc(NC(=O)NCc2ccccc2)o1)C1CCCCC1 13441578 WVOZQEYNBBHACY-SFHVURJKSA-N 470.526 2.871 0 1 JFAF CSCC[C@@H](NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(=O)Nc1ccc(NC(C)=O)cc1 16042191 CNJJMBLXGCDBGS-LVCYWYKZSA-N 497.621 2.696 0 1 JFAF biogenic COc1ccc(-c2cc3c(c(=O)o2)C(=O)[C@@H]2[C@](C)(O3)[C@@H](O)C[C@@H]3[C@]2(C)CC[C@H](O)[C@@]3(C)CO)cc1 28759534 RFFLZGNLGAQYOY-WUVFQISWSA-N 484.545 2.806 0 1 JFAF CS(=O)(=O)CCN1C(=O)[C@@H](NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21 28818232 HQLKJCRPDQMTNP-AWEZNQCLSA-N 451.957 2.615 0 1 JFAF CCOc1ccccc1-c1nc(C(=O)N2CCC[C@@H]2C(=O)NCCCN2CCN(C)CC2)cs1 82073256 QHCZPHIOECJIKZ-OAQYLSRUSA-N 485.654 2.567 0 1 JFAF COC(=O)c1ccc(CNc2c3n(c(=O)n(Cc4ccncc4)c2=O)C[C@H](Cc2ccccc2)N3)cc1 82205232 FKMIIXUUMWDAFM-QHCPKHFHSA-N 497.555 2.889 0 1 JFAF CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1[C@@H](C)CC 82236257 XQTKFOPMLXLSOH-PMOQBDJRSA-N 472.630 2.893 0 1 JFAF CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1ccncc1)O2 95754977 SYLPPWKUYZQBCS-IECBHUPTSA-N 483.613 2.964 0 1 JFAF COc1ccc(C(=O)OCCN2CCCN(CCOC(=O)c3ccc(OC)cc3)CC2)cc1 95755455 RLAVZDKWOMMHDN-UHFFFAOYSA-N 456.539 2.725 0 1 JFAF COC[C@H](C)Oc1ccc2[nH]nc(-c3cc(N4CCC5(CC4)CC(=O)N(C)C5)ncn3)c2c1 221105070 ZVTIKOIXVVGCIJ-INIZCTEOSA-N 450.543 2.882 0 1 JFAF OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccccc2)c(C(F)(F)F)c1 299832010 JORKMVPNKKKNIS-CJRSTVEYSA-N 483.527 2.819 0 1 JFAF CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1C 299874247 BBNFCKXJQFOMEV-CNNODRBYSA-N 458.603 2.503 0 1 JFAF COc1ccc(CCCC(=O)N2C[C@H](OCc3ccccc3)C[C@@H]2C(=O)NC[C@@H](C)O)cc1OC 299885276 VFFYHYPTJZRDMI-UEVCKROQSA-N 484.593 2.710 0 1 JFAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]1(C)c1ccc(S(C)(=O)=O)c(O)c1 963134848 BVBIZYUQYFPWOZ-RBZFPXEDSA-N 468.553 2.762 0 1 JFAF COC(=O)C1=C2CCCN2C(=O)C[C@@]12c1cc(OC)c(OC)cc1CCN2C(=O)c1ccccc1N 963144382 MKTUGQWCHUJERS-HHHXNRCGSA-N 491.544 2.633 0 1 JFAF COc1ccc2c(c1)sc1nc(C(=O)NCc3cn(Cc4ccc(OC)c(O)c4)nn3)cn12 1772638632 WQKOYFGRBUCKEQ-UHFFFAOYSA-N 464.507 2.842 0 1 JFAF Cc1c(C(=O)N2CCC3(CC2)CN(C(=O)OC(C)(C)C)C3)cnn1-c1nc(O)c2c(n1)CCC2 1857580524 YAUWKDJLXLVKPX-UHFFFAOYSA-N 468.558 2.638 0 1 JFAF C[C@H](CO)N=c1[nH]c(=N[C@H]2CC[C@H](NC(=O)[C@H]3C[C@H](O)C3)CC2)c2cc(-c3ccccc3)ccc2[nH]1 1857760199 XKGVIGQUWRKHLV-BGJWJPPZSA-N 489.620 2.544 0 1 JFAF COCCc1cc([C@@H]2C=C[C@]3(O)Cc4c(cc5oc(CO)cc(=O)c5c4O)O[C@@]3(C)C2)ccc1N 2356321794 WQKHAGLEYMHYCF-FIGSJOGKSA-N 479.529 2.930 0 1 JFAF CCc1cc2c(cc3c(=O)n(CC(=O)N4CCN(c5ccccn5)CC4)nc(CC)n32)s1 4143379 NSXNFFOJDSITML-UHFFFAOYSA-N 450.568 2.579 0 3 JFAF CCCCCCN1CCN([C@H]2CN(Cc3cn(CCCCCC)nn3)S(=O)(=O)C2)CC1 95566962 QWFHICLHHLGIPG-QFIPXVFZSA-N 454.685 2.570 0 3 JFAF COC(=O)[C@@H]1CCCN1Cc1ccc2c(c1)CN(Cc1cc(OC)c3c(c1)OCO3)CCO2 12132586 ILHRISRLFYANOP-FQEVSTJZSA-N 454.523 2.956 0 1 JFAF CCc1cc(Nc2cc(=O)n(CCCCN3CCN(C(=O)c4ccco4)CC3)c(=O)[nH]2)ccc1C 13522453 IYDJOUXWAAVCBT-UHFFFAOYSA-N 479.581 2.982 0 1 JFAF COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2C(=O)N2CCOCC2)cc1 13746867 ZAVWDIYWNVRBJM-YUXAGFNASA-N 454.479 2.717 0 1 JFAF NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)C[C@@H](c2cccnc2)c2ccc3c(c2)OCO3)CC1 13766224 KVIUJYWANGOCNH-XZHRWESNSA-N 478.593 2.957 0 1 JFAF CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](N)Cc2ccccc2F)cc1)C(=O)O 28384614 MIODLJSTSAOWBE-JHMXWDHMSA-N 499.583 2.881 0 1 JFAF CCCn1c(=O)[nH]c2nc(-c3cnn(Cc4noc(-c5ccc(C(F)(F)F)cc5)n4)c3)[nH]c2c1=O 29037331 KZGZJGCFZAFFTF-UHFFFAOYSA-N 486.414 2.804 0 1 JFAF CCS(=O)(=O)NCCN([C@@H]1CCN2CCc3ccccc3[C@@H]2C1)S(=O)(=O)c1ccc(C)cc1 29484349 DTDKKHYARUVCFG-QPPBQGQZSA-N 491.679 2.687 0 1 JFAF CCN[C@H](CN[C@H](CN[C@H](CN)Cc1ccc(O)cc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1 36216226 MIKDOUCUNDDNDA-GSDHBNRESA-N 492.664 2.685 0 1 JFAF COc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H]2C[C@@H]2c2ccccc2)C3(C)C)nc(N2C[C@@H]2C)n1 38211382 QGNGCNDQWTYKEP-ZHXVNQAASA-N 475.557 2.872 0 1 JFAF Cc1ccc(OC[C@H]2O[C@@H](n3cc(Cn4ccc(N)nc4=O)nn3)C[C@@H]2Oc2ccc(C)cc2)cc1 40403681 WTGSBJKCGWVVPY-JBRSBNLGSA-N 488.548 2.896 0 1 JFAF NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2C2CCN(CCCCO[N+](=O)[O-])CC2)cc1 45374532 ANYFNAGACQKDRS-UHFFFAOYSA-N 491.492 2.706 0 1 JFAF Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](O)[C@@H](F)C4)cc3)nn3cccc23)n[nH]1 72183551 MZKUHSLTLQVOKM-WMZOPIPTSA-N 482.545 2.609 0 1 JFAF COc1cc2nc(NCC(C)(C)CNC(=O)C(N)=O)nc(NCCCc3ccccc3)c2cc1OC 82119523 RILFQBUFQUWSIV-UHFFFAOYSA-N 494.596 2.731 0 1 JFAF CCCCNC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1 82193023 QHPBQIBJARUQNM-GOTSBHOMSA-N 451.567 2.861 0 1 JFAF Cc1ncsc1CCn1c(=O)c(NC(=O)c2ccncc2)c2n(c1=O)[C@@H](c1ccccc1)CN2 82210095 URYBWRSBEDNTTB-GOSISDBHSA-N 474.546 2.680 0 1 JFAF C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccc4cccnc4c3)cc2)CC1 95572979 WPWLMDOGOGQWPY-UHFFFAOYSA-N 492.601 2.663 0 1 JFAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2cccc(F)c2)O1)NCc1ccccc1F 95601684 GNWMVVCEZJDPIY-DWQJTFDBSA-N 489.519 2.813 0 1 JFAF CCCN1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@H]1C 95693788 ZGJMWZDWXNCIBA-IXFSTUDKSA-N 469.586 2.945 0 1 JFAF CN1[C@@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)N1CCc2ccccc2C1 95881752 YSTNLTHHZDJVRS-VHCQPULKSA-N 455.558 2.694 0 1 JFAF CNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)NCc4ccccc4)cc3C(=O)N2C)O1 95889312 IKFPBUFDBYUKKT-KAGYGMCKSA-N 466.538 2.525 0 1 JFAF CS(=O)(=O)C1CCN(c2cccc3c2cnn3-c2ccnc(N[C@H]3CC[C@H](O)CC3)n2)CC1 100628683 SSWFFPALFQMQLE-CALCHBBNSA-N 470.599 2.544 0 1 JFAF O=C1N(c2ccccc2)c2ncn(CN3CCOCC3)c(=O)c2[C@H]2[C@@H](N3CCCC3)CCCCN12 103201351 KOIBRVPZKNNLEA-JTHBVZDNSA-N 478.597 2.796 0 1 JFAF O=C(NC1CCCCC1)[C@H]1N(c2cccnc2)C(=O)[C@H]2[C@@H](C(=O)Nc3ccccc3F)[C@H]3C=C[C@]21O3 103953721 QPDUKYBTNFQFEO-UETMDFGDSA-N 490.535 2.963 0 1 JFAF COC(=O)C1=C(CN2CC(F)(F)C[C@H]2C(=O)O)NC(c2nccs2)=N[C@@]1(C)c1ccc(F)cc1 204999199 ZUNJWALIUFZGCH-BTYIYWSLSA-N 494.495 2.769 0 1 JFAF in-vitro CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cccc(O)c4[nH]3)cccc12 586936404 MWJZUNQGISLLIN-GOSISDBHSA-N 495.609 2.771 0 1 JFAF COc1cc2c3c(c1)O[C@@](C)(c1ccc(S(=O)(=O)N4CCCC[C@H]4C(=O)O)cc1)[C@@H](C2)C3=O 587450932 WAELNGRMALLGNY-JXQFQVJHSA-N 471.531 2.986 0 1 JFAF C[C@]1(O)CCC[C@@H]2c3c(cc4oc([C@@H](O)CCNC(=N)N)cc(=O)c4c3OC3CCCC3)O[C@@H]21 2356293320 MBMNMNSNKLZVSL-CMAXCVAMSA-N 471.554 2.800 0 1 JFAF C[C@@H]1C[C@]2(O)C(=O)[C@]3(C)[C@@H]4[C@H](O)C(C)(C)[C@@H]4CC[C@]3(C)[C@H](O)[C@@H]2[C@H]1OC(=O)c1ccccc1 2356486961 JYZLQZMIOKIUOA-RRWFGQQCSA-N 456.579 2.982 0 1 JFAF CCOC(=O)[C@@]12CCCC3=C1N(CCC3)C(=O)[C@H]2CC(=O)NCc1ccc(OC)c(OC)c1 203472594 WEFDOURXXBIOLE-IQGLISFBSA-N 456.539 2.950 0 3 JFAF Cc1ccc(-c2nn(CCCCO[P@](=O)(O)CP(=O)(O)O)c3ncnc(N)c23)cc1 1907966 FSWRIMHLHGSSQW-UHFFFAOYSA-N 455.348 2.501 0 1 JFAF Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)n(CCO)c2=O)cc1 12358353 YUKWDLIKAHBTHE-UHFFFAOYSA-N 453.539 2.811 0 1 JFAF CCOC(=O)c1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)c2noc(C)c12 26000118 QRHOCHMSEWPWNA-UHFFFAOYSA-N 459.934 2.735 0 1 JFAF O=C(N[C@H]1C[C@H](C(=O)O)C[C@H]1NC(=O)c1ccc(Cl)s1)c1ccc(-n2ccccc2=O)cc1 28826183 YCMDRFHFKJJFQF-BHYGNILZSA-N 485.949 2.944 0 1 JFAF C=C(OC(C)=O)c1ccc2c(c1)CO[P@@](=O)(OC[C@@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)O2 40391425 GGENJXDKSPBOIW-VCNMDWMVSA-N 476.378 2.566 0 1 JFAF C[C@@H]1C[C@@]2(C)CC(=O)[C@@H]1[C@H]1C(=O)N(CCCCN3CCN(c4ccc(F)cc4)CC3)C(=O)[C@@H]12 40899376 ZTVYIRQACQTQIN-UTGRALGESA-N 455.574 2.964 0 1 JFAF O=C(NC[C@H](O)c1ccccc1)c1ccc(N2CCC3(CC2)C[C@@H](O)c2ccc(F)cc2O3)nn1 45365947 JBMJKLDKGMSAEW-YADHBBJMSA-N 478.524 2.934 0 1 JFAF O=C(O)COc1ccc(C(F)(F)F)cc1CN1CCN(S(=O)(=O)c2ccccc2)CC1 66112371 MNRULTNYMVKEMA-UHFFFAOYSA-N 458.458 2.675 0 1 JFAF CC(=O)NCSC[C@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)OCCc1ccccn1 82084405 UTRLGEKJKQTAKA-KRWDZBQOSA-N 474.564 2.509 0 1 JFAF CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1C 82236383 UZXQSCYJOPZEDF-MBSDFSHPSA-N 466.582 2.630 0 1 JFAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)c1cccnc1)CC31CN(C(=O)c2cccnc2)C1 95868636 YPMTUWLMULIGFM-QHCPKHFHSA-N 497.555 2.560 0 1 JFAF CN(C)C(=O)c1cccc(-c2ccc([C@H]3[C@H](CO)N4C(=O)CN(C(=O)Cc5ccccc5)C[C@@H]34)cc2)c1 95871433 FMTIHTNCBVCFBC-QXTIUPHPSA-N 497.595 2.796 0 1 JFAF 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C[C@H]1CNC[C@@H](C)N1c1ccc(-c2cnc3c(-c4ccc(S(N)(=O)=O)cc4)cnn3c2)cc1 1857767390 YCMPEGRITDVDSU-CALCHBBNSA-N 462.579 2.897 0 1 JFAF CC(C)CC(=O)O[C@@H]1[C@H](O)[C@H]2[C@@H](CC=C3C[C@@H](O)CC[C@@]32C)[C@]2(O)CC[C@@H]([C@@H](C)O)[C@@]12C 2356492018 UYAJSWNHTWRUDU-YNFJWIDFSA-N 450.616 2.961 0 1 JFAF COC(=O)[C@H]1[C@@H](OC)[C@@H](OC(=O)CC(C)=O)C[C@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@H]21 8613076 QBZQSENKKXVNNZ-DZGGFYFDSA-N 498.576 2.811 0 3 JFAF COc1cccc2cc(C(=O)[C@@H]3C(=O)C(=O)N(CCN4CCOCC4)[C@H]3c3ccc(F)cc3)oc12 1833033 PGCCGCLYMYDCEE-YADHBBJMSA-N 480.492 2.864 0 1 JFAF CCONC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 3974113 FJDOOQXPAVSUBH-VXKWHMMOSA-N 483.565 2.692 0 1 JFAF O[C@@H](CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Cn1cnc(-n2cccn2)c2ncnc1-2 22937617 BUCPKVPVMQBQHF-DEOSSOPVSA-N 494.603 2.732 0 1 JFAF CCOC(=O)c1c[nH]c2ccc([C@@]3(CCC(=O)CCc4ccoc4)CCC(=O)NC3=O)cc2c1=O 28251883 GDZBSGQRNZMRQY-AREMUKBSSA-N 478.501 2.954 0 1 JFAF 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CC[C@H](C)[C@H](NC(=O)C(=O)CCCCc1ccc(OC)cc1)C(=O)NCC(=O)OC(C)(C)C 1772645643 YSZPVKQXUGJTRC-JTSKRJEESA-N 462.587 2.966 0 1 JFAF CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)OCc1ccccc1)C(C)C 1857654140 UPZJHXGCIPMHFD-JFZIVLOISA-N 474.598 2.989 0 1 JFAF C[C@]12CC[C@@H](O)[C@](C)(CO)[C@H]1Cc1sc(=NCc3ccccc3)[nH]c1[C@H]2CC(=O)N1CCOCC1 2356312002 PXTRRHKTSCVKQB-MRBNAHHJSA-N 499.677 2.842 0 1 JFAF C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C 2356409781 SIGPUMPELKNORY-SQXHEWOISA-N 464.643 2.706 0 1 JFAF CC(=O)O[C@@H]1CC[C@]2(C)C3=CCC(=CC(=O)OCCN(C)C(C)=O)[C@H](C)[C@@H]3[C@H](O)C(=O)[C@@H]2C1(C)C 2356615552 GKZSHJXVGOBLQY-FUVXHLSZSA-N 489.609 2.835 0 1 JFAF Cn1c(N)c(C(=O)COC(=O)c2cc(C3CC3)nc3ccccc23)c(=O)n(Cc2ccccc2)c1=O 8626746 OOVUHRIYCSOVDK-UHFFFAOYSA-N 484.512 2.643 0 3 JFAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cccnc2)Oc2cc(Br)ccc2S1(=O)=O 61921738 VKTTWXJNXLWROI-GQIGUUNPSA-N 498.443 2.745 0 3 JFAF COC(=O)[C@@H](Cc1ccccc1)C(=O)Nc1ccc2c(c1)OCC(=O)N2Cc1ccc(C(=N)N)cc1 13643180 NXJQSTSGZAVTTM-NRFANRHFSA-N 486.528 2.867 0 1 JFAF CC(=N)N1CC[C@H](Oc2ccc([C@@H](Oc3ccc4c(c3)CN(C(=N)N)CC4)C(=O)O)cc2)C1 13782216 HMCODFFVZZHCLM-FCHUYYIVSA-N 451.527 2.593 0 1 JFAF C[C@H](C(=O)NCc1ccc2c(c1)OCO2)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 15955305 GZOFLJCYNZZJLV-PWECECGKSA-N 460.490 2.637 0 1 JFAF biogenic CCNC(=O)C(=O)[C@@H](CC)NC(=O)[C@H](CC(C)C)NC(=O)C(c1ccccc1)c1ccccc1 27325222 VRIJNWCRRYVMEO-YADHBBJMSA-N 465.594 2.949 0 1 JFAF O=S(=O)(Nc1cccc(Br)c1)NS(=O)(=O)Nc1cccc(Br)c1 28087417 HPEKEQQKTCYKLJ-UHFFFAOYSA-N 485.179 2.815 0 1 JFAF CCOC(=O)Oc1cc2ccc(S(=O)(=O)[C@H]3SC(=O)NC3=O)cc2cc1OC(=O)OCC 29212520 CPVLZMLSSSNGAR-MRXNPFEDSA-N 483.476 2.993 0 1 JFAF CC(C)(C)c1ccc(S(=O)(=O)N2CCN(Cc3nc4cccc5c(=O)[nH][nH]c(n3)c45)CC2)cc1 59278667 VEYPYKICHYBXSH-UHFFFAOYSA-N 480.594 2.603 0 1 JFAF CCN[C@@H]1CN(c2nc(N3CCc4ccccc4C3)nc(N3CCc4ccccc4C3)n2)CCO1 64252068 DXBLBRQFZRPGTN-DEOSSOPVSA-N 471.609 2.769 0 1 JFAF CCCCOC(=O)COC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1csc(-c2ccccc2)n1 82071187 UIVGLRJXAUPTBX-GOSISDBHSA-N 493.607 2.622 0 1 JFAF COc1cc2nc(NCC(C)(C)CNC(=O)c3ccncc3)nc(NC[C@H](C)O)c2cc1OC 82119535 NJOWQMAPSFHCNQ-HNNXBMFYSA-N 468.558 2.703 0 1 JFAF C=CC(=O)Nc1ccc(S(=O)(=O)N2C[C@@H]3CN(C(=O)OCc4ccccc4)C[C@@H]3C2)cc1 84738919 MYULBZNAQWBTNR-KDURUIRLSA-N 455.536 2.700 0 1 JFAF COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccccn1)C[C@H](C)[C@@H](OC)CN(C)C2=O 95680838 AEHDRULHYLOHNK-GLDPYIMESA-N 484.597 2.673 0 1 JFAF COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccncc1)C[C@@H](C)[C@H](OC)CN(C)C2=O 95688671 MPHSNZGGXIVNOW-YDIMBITNSA-N 484.597 2.673 0 1 JFAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2O[C@H]1CN(C)CC1CC1 95847517 WWPXFQLEPFTEHY-JXQFQVJHSA-N 474.646 2.529 0 1 JFAF COC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)NCc4ccccc4)cc3C(=O)N2C)O1 95868028 XJNIXZUQUFHCMC-KAGYGMCKSA-N 467.522 2.952 0 1 JFAF O=C(Nc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1)c1ccc(F)nc1 96923536 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1772586970 YHMXVWGUBAXSRE-CDXJDZJCSA-N 494.983 2.893 0 1 JFAF CC(C)[C@H](NC(=O)[C@@H]1OC(=O)[C@H]1C1CCCC1)C(=O)N[C@H](C(=O)OCc1ccccc1)C(C)C 1857649959 SEUBKLXDQGIICQ-MYGLTJDJSA-N 472.582 2.743 0 1 JFAF COc1cccc(CC(=O)N[C@H]2CCC[C@H](C(=O)NCc3cc(F)cc(F)c3)CC(=O)N(C)C2)c1 2356302078 LMIHBUGALSYKDI-UGKGYDQZSA-N 487.547 2.966 0 1 JFAF COCCNC(=O)C[C@@H]1c2[nH]c(=NCc3ccccc3)sc2C[C@@H]2[C@](C)(CO)[C@@H](O)CC[C@@]12C 2356316629 CXXSBVCFSLFARA-BPSUIPMCSA-N 487.666 2.745 0 1 JFAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@@]5(O)[C@H](O)[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@@H]2C 2356574578 FLDVFDQHJBXYFP-PXDNJUQQSA-N 464.643 2.850 0 1 JFAF COC(=O)[C@H]1CN(CCc2ccccc2)CCS(=O)(=O)N1Cc1ccc(C(F)(F)F)cc1 96020335 LZAYZVATMDMQFI-HXUWFJFHSA-N 470.513 2.937 0 3 JFAF CC(=O)CC(=O)Nn1c(-c2cccs2)nc2ccc(I)cc2c1=O 1663596 JZKVQELXNJUCSY-UHFFFAOYSA-N 453.261 2.779 0 1 JFAF COc1ccc([C@H]2[C@H](C(=O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN(C)C)cc1OC 2373528 UVMLDZXXJXRSSP-YADHBBJMSA-N 450.491 2.963 0 1 JFAF CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N(C)CC(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C 13450025 RQXIQVUZDDRRFA-MSOLQXFVSA-N 473.492 2.668 0 1 JFAF CCN(Cc1ccc2ncnc(S)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 13820645 PNCIQIBXULANLY-IBGZPJMESA-N 468.535 2.993 0 1 JFAF CC(C)OC(=O)[C@H]1[C@@H](OC(=O)c2ccc(I)cc2O)C[C@H]2CC[C@@H]1N2C 26402354 ZBVHUAVLYQHNQZ-NQZOLGFYSA-N 473.307 2.957 0 1 JFAF CC1=CC(C)(C)N(c2nc(N)nc([C@@H](C)Sc3cc(Cl)c(C)cc3S(N)(=O)=O)n2)N1 45496312 JBJOFHKQJIHLHX-LLVKDONJSA-N 470.024 2.923 0 1 JFAF COc1ccc2c(c1F)C[S@](=O)c1c(C(F)(F)F)nn(-c3ccc(S(N)(=O)=O)cc3)c1-2 49110640 ZTHCJOHRDXMFFI-SSEXGKCCSA-N 475.445 2.974 0 1 JFAF COc1ccccc1CCNC(=O)c1cnc(N2CCC[C@H](C(N)=O)C2)nc1-c1ccccc1 82133952 ZIZYBJNPXRSBOZ-FQEVSTJZSA-N 459.550 2.826 0 1 JFAF CCOC(=O)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)n1N1C(=O)c2ccccc2C1=O 84712117 ZEBDSZVOKSIDQO-UHFFFAOYSA-N 498.517 2.558 0 1 JFAF O=C(c1ccc2[nH]ncc2c1Nc1ccc(I)cc1F)N1CC(O)C1 84742610 OPQRTAHIGADTMO-UHFFFAOYSA-N 452.227 2.867 0 1 JFAF COc1ccc(-c2ccc3c(c2)O[C@H](CN(C)C(C)=O)[C@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 95708588 YVHLBRHYQCCGNE-SEPYTNNBSA-N 476.595 2.609 0 1 JFAF Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3c(cccc3N(C)C)C(=O)N([C@@H](C)CO)C[C@H]2C)cc1 95845905 ANXKOFDVDMSSFK-MSYCTHLASA-N 489.638 2.602 0 1 JFAF CC(C)(C(=O)N[C@@H]1[C@H]2CCC[C@@H]1C[C@@H](C(N)=O)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 100065735 SXGLAMMLCWTPKO-FRIOTGHOSA-N 481.563 2.797 0 1 JFAF COc1ccc(C(=O)C(=O)N2[C@H]3CCC[C@H]2[C@H]2c4c(cc(OC)cc4OC)CCN2C3=O)cc1 100405944 JIVOOUMBLXKLOX-JTAQYXEDSA-N 464.518 2.784 0 1 JFAF O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2cccc(F)c2)[C@@H]1C(=O)c1cc2ccccc2o1 110942051 GVCDJZJNQAPHSQ-YADHBBJMSA-N 450.466 2.856 0 1 JFAF C/C1=C\[C@@H](C)[C@H](O)[C@@H](O)/C=C\CC/C=C/C(=O)O[C@@H]1[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1 195125405 ONIDKDXFLVWLQZ-HSONCXMBSA-N 475.582 2.537 0 1 JFAF CC(C)(C)NC(=O)[C@H]1N(c2cccnc2)C(=O)[C@H]2[C@@H](C(=O)Nc3ccccc3F)[C@]3(C)C=C[C@]21O3 195390125 JSWKVDFMYAQIAI-PJBIFLKRSA-N 478.524 2.819 0 1 JFAF Oc1nc(O)c2nc(-c3cc(I)ccc3I)[nH]c2n1 587178584 GBYCBTVHXHPJPE-UHFFFAOYSA-N 480.003 2.640 0 1 JFAF CCOC(=O)C(=O)C[C@@]1(c2c(C)[nH]c(C(=O)OCC)c2C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587438306 NEKMDMBMZMFCIH-PUAOIOHZSA-N 469.490 2.982 0 1 JFAF CCOC(=O)C1=C[C@H]([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)C(=O)N(C)C1=N 587759716 MEVYISSXMSIRGL-YOKVUHJFSA-N 452.324 2.893 0 1 JFAF O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2[C@@H](c2c[nH]c3ncccc23)N1 963667310 MXYDULHPXGURFD-VABKMULXSA-N 456.502 2.684 0 1 JFAF C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 2112372 GZOFLJCYNZZJLV-HWRSSNJWSA-N 460.490 2.637 0 1 JFAF biogenic CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CC[C@@H](O)C3)c(Cc3cccc4ncccc34)sc21 14977706 FHYIMZUERWPLHA-QGZVFWFLSA-N 492.601 2.764 0 1 JFAF O=C(NC(=S)NC1CCN(C[C@H](O)[C@@H]2COc3ccccc3O2)CC1)c1ccc(Cl)cc1 27991522 QUQYDYPCWMHMQD-RXVVDRJESA-N 475.998 2.610 0 1 JFAF CSc1ccc(CN[C@H]2CCNC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1 40953688 SAQHQBAGPCZQKM-PMACEKPBSA-N 480.556 2.794 0 1 JFAF NC(=O)Nc1cccc(COCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1 49047610 UOGPFMKAGBNCRO-DEOSSOPVSA-N 475.586 2.792 0 1 JFAF CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)NC(C)(C)C)CC[C@@H](N[C@@H]2CCOC[C@@H]2F)C1 66097557 YYXLRFDKKPKCMM-DKALBXGISA-N 452.615 2.691 0 1 JFAF CCNc1nc(N(C)CCN(C)C(=O)c2ccc3[nH]nnc3c2)nc2cc(OC)c(OC)cc12 82118230 XHPMQSHENWCROQ-UHFFFAOYSA-N 464.530 2.559 0 1 JFAF O=C(NCC[C@H]1CC[C@H](NC(=O)C2CCOCC2)[C@@H](CO)O1)c1cc(Cl)cc(Cl)c1 95677931 BBKVVMQWFBDXMC-CEXWTWQISA-N 459.370 2.565 0 1 JFAF COC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4ccccc4OC)cc3C(=O)N2C)O1 95889279 QSNLQVHUKDLDQK-WVBUVRCRSA-N 468.506 2.891 0 1 JFAF Cc1ccc(S(=O)(=O)NCC[C@@H]2CC[C@@H](NC(=O)Nc3ccccc3F)[C@H](CO)O2)cc1 95905730 KOOQVDHPRMSONO-DQLDELGASA-N 465.547 2.533 0 1 JFAF C[C@H]1C=NC(S(=O)(=O)N2CC[C@@H]3[C@H]2c2cc(-c4ccccc4F)ccc2N(C)[C@H]3CO)=N1 100138289 XWWQXQSAOXPZDK-BFCZSIMMSA-N 456.543 2.825 0 1 JFAF COc1ccc(-c2ccc(S(=O)(=O)c3ccccc3CC(=O)NS(C)(=O)=O)cc2)cc1 113550054 WTZGAELXZHNOTN-UHFFFAOYSA-N 459.545 2.813 0 1 JFAF CC(=O)NCc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1 169000215 YGAMQXISXNQSKR-ROUUACIJSA-N 476.581 2.778 0 1 JFAF Cc1cc2c(Oc3cnc(C(=O)N4CC5(COC5)C4)cn3)cc(C(=O)Nc3cnccn3)cc2o1 169329219 XBCGVFQWRAFLRP-UHFFFAOYSA-N 472.461 2.838 0 1 JFAF COc1ccccc1NC(=O)c1c(NC(=O)CN)cccc1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 205718683 TUGBTBHGPWIDDQ-UHFFFAOYSA-N 484.490 2.586 0 1 JFAF CC(C)c1ccc(-n2cc(-c3ccc(CC[C@](N)(CO)COP(=O)(O)O)cc3)nn2)cc1 299834583 JZACEZAIFCGIFL-QFIPXVFZSA-N 460.471 2.789 0 1 JFAF CC[C@H](C)[C@@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1 299874409 BIWCJMRCSGMYTA-ZNDGRNAPSA-N 496.652 2.977 0 1 JFAF O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3ccc(CCO)cc3[nH]2)c1 586944144 MARYMRQPTZIZKB-UHFFFAOYSA-N 476.986 2.709 0 1 JFAF Cc1nc2c(OCc3c(F)cccc3F)cccn2c1C(=O)N[C@](C)(CO)c1cnn(C)c1 1772604562 GNOKMAMMXOUEQU-HSZRJFAPSA-N 455.465 2.871 0 1 JFAF Cn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCC(=O)Nc1ccc(F)cc1F 1772635532 CZEWZOOPOIGUEI-UHFFFAOYSA-N 456.478 2.662 0 1 JFAF COCC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3ccc4c(c3)OCO4)[C@H](O)[C@H]2[C@H]1C 2356409730 QMWHKZMENWVURC-GRNFHZNPSA-N 474.598 2.622 0 1 JFAF CC1=CC=CC=CC[C@H](C)NC(=O)C=CC=CC=CC[C@H](O)[C@H](O)[C@H](O)C[C@H](O)C=CC=C1 2356671072 MYLIUIYRQGCHBT-OPTOMFAQSA-N 455.595 2.958 0 1 JFAF C[C@@H]1N[C@H](CCCCCCCCC[C@@](O)(CNC2(C)CCNCC2)CC(=O)O)CC[C@H]1O 2356734624 BVDVLHIIFORHGJ-OUMCCJGNSA-N 455.684 2.936 0 1 JFAF CCN(CC)C(=O)C1=C(C)N(CCC2=CCCCC2)C(=O)[C@H](CC(=O)NCCN2CCOCC2)C1 61923426 SZPJRCJECXUMEX-QHCPKHFHSA-N 488.673 2.706 0 3 JFAF CN(C)CCNc1ncnc2c1ncn2[C@H]1CN(Cc2ccc(-c3ccccc3)cc2)C[C@@H](CO)O1 61930584 WQHDJUKBJLYRDU-BJKOFHAPSA-N 487.608 2.859 0 3 JFAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)c1cccnc1)CC31CN(C(=O)c2cccnc2)C1 95865569 BIHLLKRCJPHSJO-QFIPXVFZSA-N 483.528 2.550 0 3 JFAF COc1ccc2c(c1OC)C(=O)O[C@@H]2N1C(=O)CC[C@@H]1C(=O)NCCc1c[nH]c2ccccc12 2152020 INSZIQDEHIQSRR-KOSHJBKYSA-N 463.490 2.704 0 1 JFAF biogenic CNc1nc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)no1 3640122 CGDYVPRNOHKHKT-UHFFFAOYSA-N 476.468 2.566 0 1 JFAF Nc1nc(N2CCN3C[C@@H](COc4ccc(F)cc4F)CC[C@H]3C2)nc2nc(-c3ccco3)nn12 13585821 YWZNMVWFXLDPBH-HOCLYGCPSA-N 482.495 2.619 0 1 JFAF CN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4[nH]3)CC2)cc1 26170669 JETOBWBNEAIBJI-UHFFFAOYSA-N 485.997 2.660 0 1 JFAF CCCn1c(=O)c2[nH]c(-c3cc(OCC(=O)c4ccc(C(C)=O)cc4)nn3C)nc2n(CCC)c1=O 28566503 UQXPXNBUKWHERA-UHFFFAOYSA-N 492.536 2.571 0 1 JFAF CC(C)(C)c1ccc(-c2cn3cccc(N4CCN(Cc5c[nH]c(=O)[nH]c5=O)CC4)c3n2)cc1 34602351 XURGKEWTAREMQZ-UHFFFAOYSA-N 458.566 2.998 0 1 JFAF O=C1c2[nH]ncc2[C@@H](C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)nc2)[C@H]1C1CCOCC1 49036068 IINYOCCKMVKUCN-MSOLQXFVSA-N 470.473 2.957 0 1 JFAF Cc1ccc(-c2nc(C(=O)NCc3ccc(C(=O)NCCCN4CCN(C)CC4)cc3)co2)cc1 82069802 GQAJDNAYMFHIBG-UHFFFAOYSA-N 475.593 2.947 0 1 JFAF CCCN1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@H]1C 95693749 ZGJMWZDWXNCIBA-PNCHPQGNSA-N 469.586 2.945 0 1 JFAF C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)Cc1ccncc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O 95709320 KSNLOAXLEIAZEW-PIHFRFDSSA-N 487.622 2.584 0 1 JFAF CN(C)C(=O)[C@H]1[C@H]2c3ccc(-c4ccc(F)cc4)c(=O)n3C[C@@H]([C@@H]1CO)N2CCc1ccccc1 95881101 FDKWTZAARCOEHX-ADXHGGABSA-N 475.564 2.949 0 1 JFAF COc1ccccc1N1CCN(Cc2cn(-c3ccc(OCCOCCOCCF)cc3)nn2)CC1 96286421 NJTHDWRTKWUXOY-UHFFFAOYSA-N 499.587 2.980 0 1 JFAF C[C@@H]1C=NC(S(=O)(=O)N2CC[C@@H]3[C@@H](CO)N(C)c4ccc(-c5cccc(F)c5)cc4[C@@H]32)=N1 100135046 CFWOGHDNLYKEBY-KCHGYLQPSA-N 456.543 2.825 0 1 JFAF CO[C@]12C[C@H]3[C@H]([C@@H](C)C1=CC(=O)O2)[C@@H](O)[C@@H](OC(C)=O)[C@H]1[C@@](C)(COC(C)=O)CCC[C@@]31C 103884291 HDDNZVWBRRAOGK-ZVGNYPNGSA-N 464.555 2.767 0 1 JFAF CC(C)(O)CNC(=O)c1cc(Cl)ncc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1 169701878 AAMLYUCXFHQZJD-UHFFFAOYSA-N 482.932 2.689 0 1 JFAF COC(=O)c1cc(Br)c2[nH]c(COc3ccc(S(=O)(=O)N(C)C)cc3)nc2c1 586931486 FIEJDQWGQNLXNC-UHFFFAOYSA-N 468.329 2.941 0 1 JFAF N[C@@H](Cc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)c1ccc(Br)cc1F 587144866 QFSHHBWWTFCLEX-INIZCTEOSA-N 483.363 2.728 0 1 JFAF COC(=O)C(=O)C[C@@]1(c2c(C)nn(C)c2C)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963166966 CYLGWHLURPIVLN-XCLFUZPHSA-N 487.862 2.684 0 1 JFAF CN(C)CCCOc1ccc(-c2cc3c(cc2F)ncc2c3n(C3COC3)c(=O)n2C)cn1 1772622294 YHUHZZWORFKBEO-UHFFFAOYSA-N 451.502 2.991 0 1 JFAF CC=C(CCO)C(=O)OC(C)(C)[C@]1(CC2=CCNC(N)=C2)Cc2cc3ccc(=O)oc3cc2O1 2356836480 LAZANQVVULKGCU-SANMLTNESA-N 466.534 2.837 0 1 JFAF Cc1ccc(S(=O)(=O)N(C)[C@H]2C[C@H]3c4cc(N5CCOCC5)ccc4CCN3C[C@H]2[C@H](C)O)cc1 203467207 NWTXSTNBSAXYIN-YQMHAVPBSA-N 499.677 2.821 0 3 JFAF O=C(Nc1cccc(C(F)(F)F)c1)O[C@@H]1CO[C@@H]2[C@@H](NC(=O)c3ccc4c(c3)OCO4)CO[C@H]12 4222871 CNXCQUWHDVQKEQ-JEDBISTDSA-N 480.395 2.947 0 1 JFAF biogenic COc1ccccc1CC(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)N[C@H](CO)CC(C)C 4381481 WUBUPTAALYIZRO-HJOGWXRNSA-N 468.594 2.947 0 1 JFAF CCCn1c(=O)c2[nH]c(-c3cc(OCC(=O)Nc4ccc(F)cc4)no3)nc2n(CCC)c1=O 13559763 SEXQZYNPMPTFLK-UHFFFAOYSA-N 470.461 2.518 0 1 JFAF CCOC(=O)C1CCN(C(=O)c2nn(-c3cc(OC)cc(OC)c3)c(=O)c3ccccc23)CC1 20768946 DZGNHDSCQKBFCN-UHFFFAOYSA-N 465.506 2.818 0 1 JFAF CCC1(CC)C(=O)N([C@H]2OC(=O)N(Cc3ccccc3)C2=O)[C@H]1S(=O)(=O)c1ccccc1 28469264 OWWLGACMVPSQJF-FPOVZHCZSA-N 456.520 2.940 0 1 JFAF COC(=O)C(C)(C)NC(=O)[C@@H](Cc1ccccc1)Nc1ncnc2c1ncn2-c1ccc(OC)cc1 31896033 WJRGEDIYTKCXBE-HXUWFJFHSA-N 488.548 2.915 0 1 JFAF COC(=O)[C@H]1CCC(=O)N1C(c1cc(OC)c(OC)c(OC)c1)c1cc(OC)c(OC)c(OC)c1 31897462 ZQMFYUYUXTWSHO-MRXNPFEDSA-N 489.521 2.992 0 1 JFAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@H](CO)Cc2ccccc2)N(C(=O)c2cccnc2SC)C1 82198230 HFFZHTJHLATUIY-VWPQPMDRSA-N 471.623 2.923 0 1 JFAF CCCCOCCCNC(=O)[C@@H]1C[C@H](OCCCC)CN1C(=O)CN(C)C(=O)c1ccccc1 82199234 RQJRNQVYEFXYSZ-GOTSBHOMSA-N 475.630 2.868 0 1 JFAF CCCNC(=O)N1CC2(CN(Cc3ccncc3)C2)c2c(n(C)c3cc(OC)ccc23)[C@@H]1CO 95865404 VVXKXHHVAFQDPG-QFIPXVFZSA-N 463.582 2.804 0 1 JFAF O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccccn1 95900683 XVGJFJFVLUTQTK-NARIEAHCSA-N 451.523 2.521 0 1 JFAF O=C1C[C@H](N2CCCCCC2)C(=O)N1c1ccc(N2C(=O)C[C@@H](N3CCCCCC3)C2=O)cc1 100615650 MLXTWVYNBMZACR-SZPZYZBQSA-N 466.582 2.702 0 1 JFAF C[C@H]1CN2CCC[C@H]2CN1C(=O)N1Cc2c(NC(=O)c3ccc4cnccc4n3)n[nH]c2C1(C)C 114184338 OCESYQJLJODRFJ-RDJZCZTQSA-N 474.569 2.944 0 1 JFAF Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)N[C@@H]2CCCN(CC(=O)O)C2)cn1 143255889 HGHPLOZJXNYTMQ-LJQANCHMSA-N 450.495 2.903 0 1 JFAF Nc1ncnc2c1C(=O)N(c1ccc(-c3ccc(CC(=O)N4CC[C@@H](O)C4)cc3Cl)cc1)CCO2 145343649 VTNSDPJLVCGQSP-GOSISDBHSA-N 493.951 2.554 0 1 JFAF Cc1ccccc1Cn1cc(CN(C)C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)nn1 169322786 VYWNOXMAMOPJBH-QHCPKHFHSA-N 453.497 2.524 0 1 JFAF CCOC(=O)CCc1ccc(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)c(C(=O)NC)c1 169701930 RTDCAEHFYAPNFR-UHFFFAOYSA-N 489.536 2.995 0 1 JFAF COc1cccc(S(=O)(=O)c2ccccc2Cc2c3c(n(CC(=O)O)c2C)CCNC3=O)c1 205460894 ZERQTPKKHWULGF-UHFFFAOYSA-N 468.531 2.599 0 1 JFAF O=C[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)/C=C/c1ccccc1 210456151 GDHOOPXFPLPZAU-BPWIBHAJSA-N 453.583 2.755 0 1 JFAF CC(=O)OC/C=C(/C)CC[C@H](O)[C@@](C)(O)C[C@@H]1C=C(CC/C=C(/C)COC(C)=O)C(=O)O1 238744703 PYHNWCDPXQSNQA-PLBQDBAHSA-N 452.544 2.919 0 1 JFAF C[C@@H]1C[C@@H]2[C@@H]3CCC4=Cc5c(cnn5-c5ccccn5)C[C@]4(C)[C@@H]3[C@H](O)C[C@@]2(C)[C@@]1(O)C(=O)CO 253689925 RLTAIWFTAFWIDV-DIGBBAHKSA-N 477.605 2.959 0 1 JFAF C[Si](C)(C)CCOC(=O)[C@H]1[C@H]2CC(=O)[C@@H](c3cc(O)ccc32)[C@H]1C(=O)OCCN1CCOCC1 253848908 BUZQWVQHRLWSEI-FCJDFRRUSA-N 489.641 2.535 0 1 JFAF O=C(c1ccc2nc(-c3ccc4nc(C(F)(F)F)[nH]c4c3)[nH]c2c1)N1CCN(CCO)CC1 587120707 TXFNHHICDGHRHG-UHFFFAOYSA-N 458.444 2.875 0 1 JFAF COc1ccc(S(=O)(=O)NCCc2cccc3c(OC)cccc23)cc1N1CCNCC1 653724772 QHGQWVCQQMLFQT-UHFFFAOYSA-N 455.580 2.788 0 1 JFAF O=C(NC[C@@H](O)CN1CCc2ccccc2C1)c1cc2c(s1)CCN(C(=O)c1ccco1)C2 1857542607 WBXKCNCOQQMIRE-HXUWFJFHSA-N 465.575 2.689 0 1 JFAF O=c1c2ccccc2c(Cc2ccccc2)nn1CC(=S)NNS(=O)(=O)c1ccccc1 1857570459 MPQYMMGKEDZPFM-UHFFFAOYSA-N 464.572 2.798 0 1 JFAF COc1ccccc1N1CCN(C[C@H](O)CN2C(=O)N[C@@](C)(c3ccc4ccccc4c3)C2=O)CC1 1857654744 XEBUJQRPSLQFLB-FIPFOOKPSA-N 488.588 2.799 0 1 JFAF NC(=O)[C@H]1C(=O)Nc2c(cnn2Cc2ccc(Cl)cc2)[C@@]12C(=O)Nc1ccc(Cl)cc12 1911571859 BTWJQGHDVJUYFO-HRAATJIYSA-N 456.289 2.530 0 1 JFAF COc1cccc(CC(=O)N[C@@H]2CCC[C@H](C(=O)NCc3cc(F)cc(F)c3)CC(=O)N(C)C2)c1 2356302077 LMIHBUGALSYKDI-SIKLNZKXSA-N 487.547 2.966 0 1 JFAF CC1=C2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)OC=C[C@](C)(O)C(=O)[C@H](C)CC=C[C@@H]3[C@@H](O)[C@H]1C 2356425457 DZPQCIIHBSGJDD-IPJNAMCXSA-N 495.572 2.993 0 1 JFAF C[C@H]1[C@@H](C)[C@@H](O)[C@H]2C=CC[C@@H](C)C(=O)[C@@](C)(O)C=COC(=O)O[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]13 2356448337 AACRGLGMYMOOSO-JOHQQALPSA-N 497.588 2.928 0 1 JFAF O=C1NC(=S)NC(=O)C1CNc1nnc(CN2c3ccccc3Sc3ccccc32)s1 3916269 QGHIAKRNATUHRU-UHFFFAOYSA-N 468.589 2.900 0 1 JFAF CCN1CCN(C(=O)[C@H]2CCCN(C(=O)c3cnn(-c4ccccc4)c3-n3cccc3)C2)CC1 20416083 YXIPRCITKLCLSW-NRFANRHFSA-N 460.582 2.679 0 1 JFAF COc1cc([C@H]2c3cc4c(cc3[C@@H](OC(C)=O)[C@@H]3COC(=O)[C@@H]23)OCO4)cc(OC)c1OC(C)=O 26726382 MSQBQZGJGPJCMT-OVSDDOEQSA-N 484.457 2.897 0 1 JFAF CC(=O)O[C@@]12C=C(C)[C@@H]([C@H](C)C1)[C@H]1C(=O)N(CCCCN3CCN(c4ccccn4)CC3)C(=O)[C@@H]12 40897536 IDQWWSHQGMFFLA-GUDIYSKTSA-N 480.609 2.503 0 1 JFAF CCCC[C@H](C)[C@@H]1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C)C(=O)N[C@H]([C@H](C)CC)C(=O)O1 44431052 VEELKRGSLCNVAR-TVVVJVPRSA-N 487.641 2.891 0 1 JFAF CC(C)[C@]1(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)CC[C@@H](N[C@H]2CCOC[C@H]2O)C1 71282466 PZWALEZJXWWGIX-AWWSKVOZSA-N 484.563 2.683 0 1 JFAF CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N[C@@H](C)CO 82213903 UCISBBQNEXWNKO-MKNNZXCGSA-N 482.577 2.790 0 1 JFAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)Nc3ccccc3)O[C@@H]1CO2 95888526 PNZDZWMSJCNFKQ-RCZSKKKRSA-N 467.522 2.681 0 1 JFAF O=C(CCN1CCCCC1)N[C@H]1C=C[C@H](CC(=O)N2CCC(Cc3ccccc3)CC2)O[C@H]1CO 95907906 PEGQBIWEYUPTGG-ZNZIZOMTSA-N 483.653 2.535 0 1 JFAF CC(C)[C@H]1c2nc3ccc(S(C)(=O)=O)cc3n2CCN1c1ncc(C(N)=O)c(C(F)(F)F)n1 147754101 GOMMIXQAFBFDBV-HNNXBMFYSA-N 482.488 2.565 0 1 JFAF O=C(OC1CCN(C[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1)c1ccc([N+](=O)[O-])cc1 202170107 NAIMPAKZVKLBOQ-HSZRJFAPSA-N 487.463 2.674 0 1 JFAF O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NC/C=C/c3ccccn3)(CC1)CO2 299852820 XZTCHRACVNJTBK-RKWRKANPSA-N 462.525 2.907 0 1 JFAF CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1[C@H](C)CC 299886709 XQTKFOPMLXLSOH-PTUXOGIPSA-N 472.630 2.893 0 1 JFAF C[C@H](NC(=O)[C@@H](N)c1cccc(Cl)c1)C(=O)N[C@H]1CC=C[C@H](C2CCCCC2)N(C)C1=O 473104934 QGZSTDAFYHUSPU-KQLYMOGASA-N 461.006 2.697 0 1 JFAF Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2cc(I)cnc2[nH]1 587121069 QGIMDAQATKZPCV-UHFFFAOYSA-N 488.211 2.986 0 1 JFAF CC1=C[C@@]2(c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)c2ccc(N)cc2O1 963666978 MMYFHZIGGCGDFU-QONNDPFASA-N 485.540 2.922 0 1 JFAF CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=N)NC(=O)c2cccc(C(F)(F)F)c2)[C@H]1NC(C)=O 1772573625 BJODGJGJOOKUDR-IPMKNSEASA-N 498.502 2.821 0 1 JFAF CN1CCC(Oc2c(O)cc(O)c3c(=O)cc(-c4ccc(N5CCNCC5)cc4)oc23)CC1 1857555409 SITQWHUBDJKBAN-UHFFFAOYSA-N 451.523 2.754 0 1 JFAF CNC(=O)[C@@H](NC(=O)c1csc(-c2ccc(CSc3nc(O)c4c(n3)CCC4)nc2)n1)C(C)C 1857752203 BHYDCGDLSPFYIZ-SFHVURJKSA-N 498.634 2.982 0 1 JFAF Cc1cc(N2C[C@@H]3CC[C@H](C2)[C@H]3N=c2nc3n([nH]2)CCCN3c2ccc(F)c(F)c2)cnn1 1911575626 UFJBAKZXPBBJTL-VPTLXERWSA-N 452.513 2.945 0 1 JFAF C[C@@H]1O[C@H](n2c(C3=Nc4ccc(Cl)cc4C3=O)c(O)c3cc(Cl)ccc32)[C@H](O)[C@H](O)[C@H]1N 2356343488 QEDDYPGFZGCYCZ-UPINBWDWSA-N 476.316 2.937 0 1 JFAF CN1[C@H](CCC(=O)NCc2cccnc2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1ccc(C(F)(F)F)cc1 2356809786 ASYBTSPWZDBXSD-XPNTWCBSSA-N 489.542 2.570 0 1 JFAF O=C(NC[C@H]1CCCO1)c1ccc2c(=O)n(Cc3ccco3)c(SCC(=O)N3CCCC3)nc2c1 8666953 MRMCBRMOIYBKEA-GOSISDBHSA-N 496.589 2.661 0 3 JFAF CC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)N3CCN(c4cc(C)ccc4C)CC3)ccc21 9677163 QMKYKURIUYDALO-UHFFFAOYSA-N 469.607 2.725 0 3 JFAF C[C@]1(C(=O)NS(=O)(=O)Cc2ccccc2C(F)(F)F)CCN1C(=O)Cc1ccsc1 61908026 LERXUALZAZNFCG-GOSISDBHSA-N 460.499 2.947 0 3 JFAF COc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCCN2CCCC2=O)c(OC)c1 4081094 GTTBBQMCVPYPRE-AOYPEHQESA-N 494.592 2.990 0 1 JFAF C[C@H]1CCCCN1CCCNC(=O)c1ccc2c(=O)n(Cc3ccccc3F)c(=O)[nH]c2c1 28640763 GEASLMZITZOMJQ-KRWDZBQOSA-N 452.530 2.872 0 1 JFAF NC(=O)[C@@H]1CCCN(c2ncc(C(=O)N3CCOCC3)c(-c3ccc(-c4ccccc4)cc3)n2)C1 82153654 YSPAICUXJTUGSU-JOCHJYFZSA-N 471.561 2.985 0 1 JFAF COc1ccc(-c2csc(N[C@@H](Cc3c[nH]cn3)C(=O)NC[C@@H]3CCCO3)n2)c(OC)c1 82193798 WPTRZPNQHMPDAS-WMZOPIPTSA-N 457.556 2.869 0 1 JFAF O=C(CCC1CCCC1)Nc1c2n(c(=O)n(CCN3CCCC3=O)c1=O)C[C@H](Cc1ccccc1)N2 82205369 RABDRSLRLOGRLD-NRFANRHFSA-N 493.608 2.578 0 1 JFAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(Br)cnc2O[C@H]1CN(C)Cc1ccncc1 95714509 JRDADINXTQMQTE-DOXZYTNZSA-N 463.376 2.591 0 1 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)NC3CCCCC3)ccc2O[C@H]1CN(C)C 95754959 GRXMASAGBVTMQU-PNCHPQGNSA-N 460.619 2.851 0 1 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)c3ccncc3)ccc2O[C@H]1CN(C)CC1CC1 95847853 SYFPIFMYPOUWQT-RRQZXNHTSA-N 480.609 2.825 0 1 JFAF CNC[C@H]1Oc2c(NS(=O)(=O)c3ccc(Cl)cc3)cccc2C(=O)N([C@@H](C)CO)C[C@H]1C 95850502 UQSFUTNNODFEHH-QEEYODRMSA-N 482.002 2.580 0 1 JFAF CN1C(=O)c2cc(NC(=O)c3ccc4c(c3)OCO4)ccc2OC[C@H]2O[C@H](CC(=O)O)CC[C@H]21 95891876 JQKNTGINOKOBKT-LUQKVYGDSA-N 468.462 2.523 0 1 JFAF O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1cccnc1 95899565 QSDRGMJBHYBIPD-AYEZKCMBSA-N 451.523 2.521 0 1 JFAF COc1cnc(OC)n2nc(NS(=O)(=O)c3c(OC(CF)CF)cccc3C(F)(F)F)nc12 103195577 MYDVGDYPFVQBJB-UHFFFAOYSA-N 497.402 2.648 0 1 JFAF COc1cccc(C(=O)NCc2noc(-c3c4ccccc4nn3CCn3ccnc3)n2)c1OC 169307346 LQENUNYPYXJYHJ-UHFFFAOYSA-N 473.493 2.930 0 1 JFAF C[C@H](Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)N1CCC[C@@H](C(=O)O)C1 169698915 NVELFZVOVGFYMQ-TZMCWYRMSA-N 461.515 2.892 0 1 JFAF CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Br)CCCC3)cc1 214211461 OHSWMISFXDOVAL-HFBCXCLPSA-N 491.422 2.996 0 1 JFAF CC(=O)c1nn(CC(=O)N2[C@H](C(=O)NC[C@H]3CCCC(C)(C)C3)C[C@H]3C[C@H]32)c2cnccc12 217703912 ABVHEUJKFUYHAG-CUDHKJQZSA-N 451.571 2.956 0 1 JFAF CCCCCCC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H](O)[C@]1(O)[C@@H](C[C@H](O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O 253684140 JXCDGKDLNGJEOP-KYYAZYBISA-N 482.658 2.690 0 1 JFAF CCC(CC)O[C@@H]1C=C(C(=O)NOCCCc2cc3ccccc3[nH]2)C[C@H](N)[C@H]1NC(C)=O 299836782 NVEHHLIUGKSLBV-QPTUXGOLSA-N 456.587 2.884 0 1 JFAF C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1[C@H](C)CC 299884165 SOSDGVWSIUSKRY-PTUXOGIPSA-N 470.614 2.587 0 1 JFAF O=C1CCC(=O)N1Oc1ccc(ON2C(=O)CCC2=O)n1-c1ccc(O)c(-c2ccccc2)c1 587927276 SQOUZRXFTIMDNS-UHFFFAOYSA-N 461.430 2.736 0 1 JFAF Cn1cccc1CN1CCc2sccc2[C@]1(C)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O 962378554 YSIJQOWWORFDOU-VWLOTQADSA-N 480.638 2.978 0 1 JFAF CCn1nc(C)cc1C(=O)Nc1nc2cc(C(=O)OC)cnc2n1CCCNC(=O)OC(C)(C)C 1857544938 INNWOTPXYVRTNS-UHFFFAOYSA-N 485.545 2.910 0 1 JFAF C[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 787152 VOXVOZKQQBRZRA-XMSQKQJNSA-N 499.011 2.573 0 1 JFAF C[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1 787375 JCTPKFQISADMEL-HRAATJIYSA-N 477.005 2.520 0 1 JFAF N=C(N)Nc1ccc(CNC(=O)CN2C(=O)c3ccccc3[C@H](CC(=O)O)c3ccccc32)cc1 13437669 DWAUJQMOGDEILK-NRFANRHFSA-N 471.517 2.875 0 1 JFAF CCCN1C(=O)[C@H]2[C@@H](C(=O)Nc3cccc(OC)c3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1C 35213425 UMQQHEZCQAYKEE-HKJCIFCPSA-N 481.593 2.889 0 1 JFAF CN1C(=O)NC(=O)[C@@]12Cc1cc3ccc(CN4C[C@]5(C)CC(=O)Nc6cccc4c65)nc3cc1C2 49087824 BPFRJWCFOHDGJV-SVBPBHIXSA-N 467.529 2.874 0 1 JFAF CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CC(C)C 82235303 ZCLMYWJYACDXSE-FCHUYYIVSA-N 458.603 2.503 0 1 JFAF CCCCC[C@H](O)/C=C/C=C(\C[C@H](O)CO)[C@H](CCC[C@H](CCC(=O)O)NCC)NC[C@H](C)O 85490891 UWYNAFNVRBWHDH-QSPQFLSLSA-N 486.694 2.506 0 1 JFAF biogenic,in-vitro CCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@H]1C 95688296 CVBFSTOITVMNSC-CBGDNZLLSA-N 462.591 2.959 0 1 JFAF CN(C)C(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@H]2N1Cc1ccccc1F 95880214 JYVWLMSCBPIXKU-KZKYLIHBSA-N 461.537 2.906 0 1 JFAF CCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Cc4ccccc4)cc3C(=O)N2C)O1 95888931 GXKWPSLWOYKDML-IEIRFRATSA-N 465.550 2.775 0 1 JFAF O=Cc1cccc(CN2CCN(c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)CC2)c1 96903808 ABBJZGFTGJXEFF-NRFANRHFSA-N 464.501 2.577 0 1 JFAF O=C(Nc1ccc(Br)cc1)[C@@H]1[C@@H]2CC[C@H]([C@H]1C(=O)NCCN1CCNC1=O)C21CC1 168382996 BFGWEZDDHDCMQF-XMTFNYHQSA-N 475.387 2.581 0 1 JFAF C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2c(Br)ccc(Br)c2[nH]1 586938908 LIUDMERSCWVAQH-SSDOTTSWSA-N 463.155 2.861 0 1 JFAF COC(=O)c1ccc(Oc2ccc3nc([C@@H](C)NS(=O)(=O)c4cnn(C)c4)[nH]c3c2)cc1 586939121 NDXPBTZJIOPUMQ-CYBMUJFWSA-N 455.496 2.915 0 1 JFAF CCN(CC)c1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cn3)c(=O)c3ccccc23)c(O)c1 587666560 DCDZPHSVKDQJNH-UHFFFAOYSA-N 465.535 2.647 0 1 JFAF COC(=O)[C@@H]1CN(Cc2ccccn2)C(=O)[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587761371 PMNRAZZEAMHUNH-PKQAIAMASA-N 462.319 2.544 0 1 JFAF CCOC(=O)[C@H]([C@@H]1CCS(=O)(=O)C1)[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587843264 HXXBIPMAYMIZCX-HXFILWEYSA-N 462.381 2.952 0 1 JFAF CN(C)CCCNC(=O)c1cc([C@@]2(c3ccc(F)cc3)NCCc3ccc(C(=O)N(C)C)cc32)c[nH]1 962937991 UCYSTNFATUTVJS-MUUNZHRXSA-N 491.611 2.975 0 1 JFAF O=C(NCc1ccc(S(=O)(=O)c2cccc(N3CCOCC3)c2)cn1)c1cc2ccncc2o1 1772643854 BAUPPKPIYZCVCJ-UHFFFAOYSA-N 478.530 2.822 0 1 JFAF Nc1ccc(Cl)cc1CN1CCN(C(=O)CNC(=O)[C@@H]2CC23CCC(F)(F)CC3)CC1 1857753908 GHNMONLGTCSKDF-KRWDZBQOSA-N 454.949 2.898 0 1 JFAF C[C@]1(c2ccc(F)cc2)NC(=O)N(C[C@@H](O)CN2CCN(Cc3cccc4ccccc34)CC2)C1=O 1857772497 IJXPOPOFXJXXMC-RBJSKKJNSA-N 490.579 2.925 0 1 JFAF CC(C)[C@H](O)CC[C@H](C)[C@@H]1CC(=O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356385061 HHISQTCEBVYNHD-UYFVIYHZSA-N 466.659 2.675 0 1 JFAF CCCCCC[C@H](O)C=CC(=O)O[C@@H]1[C@H](C)O[C@](C)([C@H](OC(C)=O)[C@H](C)C(=O)O)[C@@H](O)[C@H]1C 2356706022 OEOZRSNZAPXESQ-UNALSWNZSA-N 472.575 2.613 0 1 JFAF O=C(CN(C(=O)Cn1nnc(-c2cccs2)n1)c1ccc2c(c1)OCCO2)NC1CCCCC1 887394 SSDYDCVCRSHOOH-UHFFFAOYSA-N 482.566 2.655 0 3 JFAF CCOCCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NCc1ccco1)c1ccncc1 4083231 IIMUJAYCBFYCPZ-DEOSSOPVSA-N 476.537 2.732 0 3 JFAF COc1ccc(S(=O)(=O)NC(=O)[C@@]2(C)CCN2C(=O)Cc2cccc3ccccc23)cc1 61896353 DGCRMMZTWBGUTC-XMMPIXPASA-N 452.532 2.887 0 3 JFAF N=C(N)N1CCC(COc2cc(CO)cc(OS(=O)(=O)c3ccccc3Cl)c2)CC1 1893800 CZLDUBKBPINZEK-UHFFFAOYSA-N 453.948 2.584 0 1 JFAF CC(C)C[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O 15956700 QEUQCYFCAJLSKJ-RTWAWAEBSA-N 462.506 2.570 0 1 JFAF biogenic CCCCNCCc1c2c(nc3cc4c(cc13)OCO4)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC 26947379 HSIOCZGVPLBDQS-MHZLTWQESA-N 491.544 2.741 0 1 JFAF COc1ccccc1Cn1c(=O)[nH]c2cc(C(=O)NCCCN3CCCC[C@H]3C)ccc2c1=O 28641332 ASAZKGOYLHGCGB-GOSISDBHSA-N 464.566 2.741 0 1 JFAF O=C(N[C@@H]1[C@H]2CC[C@H](C2)[C@H]1C(=O)O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 28817880 ZZVNNBLFSQQZJU-GYNTZJLWSA-N 461.367 2.762 0 1 JFAF CC(=O)NC[C@H]1CN(c2ccc(O[C@@H]3CCCN(C(=O)COCc4ccccc4)C3)c(F)c2)C(=O)O1 29483567 PGXCSEMPMLEKAP-YADHBBJMSA-N 499.539 2.874 0 1 JFAF COc1ccc2c(=O)ccn(CCN3CCC(NCc4ccc5c(n4)NC(=O)CS5)CC3)c2c1 45202949 ADSTXLMGJNXXEK-UHFFFAOYSA-N 479.606 2.704 0 1 JFAF CC(C)C[C@@H](CO)N(Cc1ccccc1)C(=O)[C@@H]1O[C@H]2CN(Cc3ccccc3)C(=O)[C@@H]1O2 45338171 QZTWSCINKSLLDN-CJRSTVEYSA-N 452.551 2.575 0 1 JFAF C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(C)(=O)=O)c2O[C@@H]1CN(C)CC1CCCCC1 95661464 IMAPSPJJRPXTJM-NJNPRVFISA-N 481.659 2.790 0 1 JFAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1ccncc1)CC31CN(C(=O)c2cccnc2)C1 95662034 REXRZHGPDCLHGH-HSZRJFAPSA-N 469.545 2.910 0 1 JFAF CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3F)ccc2OC[C@@H](C)NC[C@@H]1C 95687602 OBJQMGMEOLCCIR-MRUHUIDDSA-N 479.574 2.720 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2OC[C@H](C)NC[C@@H]1C 95688876 CPSLRTTUHRJLDR-IUKKYPGJSA-N 475.611 2.889 0 1 JFAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@H]1CN(C)C(=O)C1CCC1 95701660 GTMJVRUIDSTABA-PNCHPQGNSA-N 487.622 2.776 0 1 JFAF COC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3C(=O)N2C)O1 95888625 KNYLYJQRMIWZFE-UCNVEGJOSA-N 488.562 2.740 0 1 JFAF O=C(Nc1ccccc1)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCOCC3)O[C@H](CO)[C@H]1O2 95900128 RNBAWIKAFVORJX-YWWGLXIYSA-N 467.522 2.574 0 1 JFAF O=C(Nc1ccc(Cl)cc1)N[C@@H]1CC[C@H](CCn2cc(C3(O)CCCC3)nn2)O[C@@H]1CO 95907875 CRKZLQDDCDYEJL-GUDVDZBRSA-N 463.966 2.813 0 1 JFAF Cn1ncc(C(=O)N2CCC2)c1C(=O)NCCc1nc(-c2cccc(F)c2)nn1-c1ccccc1 144110152 NYHOQLNISYJFAD-UHFFFAOYSA-N 473.512 2.625 0 1 JFAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N(CCO)C4CC4)ncc3Cl)C2)cc1 261134858 LUYAOCFTTSSZQV-MGPUTAFESA-N 459.978 2.946 0 1 JFAF CN=c1ncc(COc2cc(/C=C3\SC(=O)N(C)C3=O)c(Br)cc2O)c[nH]1 1857546126 YORCQOTZAIOOHY-CPSFFCFKSA-N 451.302 2.653 0 1 JFAF CC(C)C[C@H](O)C[C@H](C)[C@@H]1CC(=O)[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356790653 FVCXBEIDRNTJKE-QTTBEEBZSA-N 466.659 2.531 0 1 JFAF Cn1cccc1C(=O)N[C@H]1C[C@@H]2C(=O)Nc3ccc(C=Cc4ccc(O)cc4)cc3C(=O)N2C1 2356872842 ZBRFTSABQYPSEE-FDDCHVKYSA-N 456.502 2.866 0 1 JFAF Cc1ccc(C)c(N2CCN(C(=O)C3CCN(c4nnc(N5CCCC5=O)s4)CC3)CC2)c1 2960625 GVGJTBQBRIYAOY-UHFFFAOYSA-N 468.627 2.847 0 3 JFAF O=C(NC1CCCCC1)NC1C[C@@H]2CC[C@H](C1)N2Cc1nnnn1Cc1ccc2c(c1)OCO2 8672584 IBWIAURIUIWEEK-IHWFROFDSA-N 467.574 2.577 0 3 JFAF O=C(N[C@@H](Cc1cccnc1)C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1Cl)C1CC1 95598665 XQMWHEQBUCLZRX-VXKWHMMOSA-N 468.985 2.522 0 3 JFAF OCCN(CCO)CCCNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1 21289080 YQPDGPGZDSDTPY-UHFFFAOYSA-N 461.364 2.620 0 1 JFAF CC(C)(O)CC[C@@H](C[C@H](O)[C@H](Cc1cccc(F)c1)NC(=O)c1cnc2ccccc2n1)C(N)=O 26289920 YEQJVHQCUDMXFG-HYVJGQCMSA-N 482.556 2.514 0 1 JFAF N=C(N)NCCC[C@@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)NCc1ccccc1 29340367 RBCKGMDFAAHELJ-XMMPIXPASA-N 457.578 2.961 0 1 JFAF CCCCOCCCNC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1coc(-c2cccs2)n1 82084137 PHALKTMKADOXBZ-QGZVFWFLSA-N 482.628 2.651 0 1 JFAF CC(=O)NCSC[C@@H](NC(=O)c1csc(Nc2ccccc2)n1)C(=O)NCc1ccco1 82084191 MQZXXNHPULPTEZ-QGZVFWFLSA-N 473.580 2.721 0 1 JFAF O=C(NCCCCc1nc2nc(N3CCC[C@H](O)C3)ccc2[nH]c1=O)OCc1ccccc1 82231348 VJSFWSUCGQMCIV-SFHVURJKSA-N 451.527 2.528 0 1 JFAF O=C1CN(S(=O)(=O)c2cccc(F)c2)C[C@@H]2[C@H](c3ccc(C4=CCCC4)cc3)[C@H](CO)N12 95795478 DKXZRNXCWOKGFW-GPXNEJASSA-N 456.539 2.753 0 1 JFAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(C)=O)CC31CCN(C(=O)c2ccc3c(c2)OCO3)CC1 95867823 CNXBXNFKSPAOAI-NRFANRHFSA-N 491.544 2.975 0 1 JFAF Cc1noc(C)c1NC(=O)N1C[C@@H](O)COC[C@@H]2O[C@@H](CC(=O)NCC3CCCCC3)CC[C@H]21 95884786 ZRMRXWRKIVBTIW-NCYKPQTJSA-N 478.590 2.519 0 1 JFAF COc1ncc(N2CCc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3C2)cc1Cl 113569784 DHRFJXDPLZWGAI-INIZCTEOSA-N 472.977 2.536 0 1 JFAF CC(=O)[C@H]1CC[C@@]2(O)[C@@H]3CC[C@H]4C[C@@H](OC[C@@H]5O[C@H](O)C[C@@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C 118921411 UTOFGDDWKMYXJZ-MZQQNSIZSA-N 480.642 2.564 0 1 JFAF CC(=O)c1cn(CC(=O)N2[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@H]3C[C@H]32)c2ncncc12 143988215 XLQJHDBNTJOOFO-ZMYBRWDISA-N 469.904 2.732 0 1 JFAF O=C(N[C@@H]1CCN(C[C@@H](O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)C1)c1ccsc1 169310435 NSGCVNDTOOTUJZ-DHIUTWEWSA-N 499.658 2.804 0 1 JFAF CC(C)n1cc(C(=O)c2cncc(NC(=O)Cn3cc(-c4ccccn4)nn3)c2)c2cncnc21 169707713 OLMQKTLSVCNNQE-UHFFFAOYSA-N 467.493 2.930 0 1 JFAF Cc1c(O)ccc2c1[C@](CC(=O)c1ccc3c(c1)NC(=O)CO3)(C(F)(F)F)N[C@H](C(=O)O)C2 963528927 VHZVVHKEQMWZEC-LHSJRXKWSA-N 464.396 2.661 0 1 JFAF COc1cc2c(N)nc(N3CCN(C(=O)C[C@@H]4CCCN4CC(C)C)CC3)nc2c(F)c1OC 1772603796 SEEUOTKZLZIUTF-INIZCTEOSA-N 474.581 2.527 0 1 JFAF CC(C)Nc1cc(-n2ccc3cnc(NCC(C)(C)O)nc32)ncc1C(=O)NC[C@@H](F)C(C)(C)O 1772608908 QOVDTNCZEBZDDM-GOSISDBHSA-N 487.580 2.657 0 1 JFAF CCCO[C@H]1[C@](O)(C(=O)OC)[C@@H]2N(C)c3cc(OC)ccc3[C@@]23CCN2CC=C[C@]1(CC)[C@H]23 1772643377 REPWVGLQHXSHNC-IRDNYISJSA-N 456.583 2.505 0 1 JFAF COc1ccc(S(=O)(=O)Nc2ccc(N[C@@H](CCS(C)(=O)=O)C(=O)O)c3ccccc23)cc1 1857562295 PDLIJHFHGCXNOG-NRFANRHFSA-N 492.575 2.949 0 1 JFAF CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CN=c3nc(O)c4cc[nH]c4[nH]3)c(F)c2)o1)C(C)C 1857751852 YUVMJRIJBCBXPY-IBGZPJMESA-N 480.500 2.597 0 1 JFAF Cc1cc(N2CCN(c3nc(Cl)nc(=Nc4cccc(C(F)(F)F)c4)[nH]3)CC2)n2ncnc2n1 1857762001 GSLAMSZEEYMKPM-UHFFFAOYSA-N 490.881 2.782 0 1 JFAF CS(=O)(=O)c1ccc(OC[C@@]2(CNCc3cccc(C(F)(F)F)c3)C[C@H](O)[C@H](O)C2)cc1 2356298392 AXYDAJXUFQJNSG-WKCHPHFGSA-N 473.513 2.780 0 1 JFAF CCN(CC)CCNC(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N2CCc3ccccc3[C@H]12 4101737 MJRVBXPSNXRVFC-DNQXCXABSA-N 451.567 2.999 0 3 JFAF O=C(NCC(=O)N(C[C@H]1CCCO1)[C@@H](C(=O)NC1CCCC1)c1ccc(F)cc1)c1ccco1 4388738 DAOSYXRDGZSNHW-NFBKMPQASA-N 471.529 2.956 0 3 JFAF CCOC(=O)C(=O)[C@@H](CC)NC(=O)[C@H](CC(C)C)NS(=O)(=O)c1ccc2ccccc2c1 13833727 AJCSIIZYOAIBNX-UXHICEINSA-N 462.568 2.560 0 1 JFAF COC(=O)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCCN(C)C)CC(=O)N32)cc1 15956265 QYGVZZPWWVRIMW-RCZVLFRGSA-N 474.561 2.591 0 1 JFAF biogenic NC(=O)C12CC3C[C@@H](C1)C(NC(=O)C1(N4CCN(c5ccc(C(F)(F)F)cn5)CC4)CC1)[C@H](C3)C2 36286303 TZQSUCROPTURHG-CGJNBCPZSA-N 491.558 2.551 0 1 JFAF CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CCSC 82235986 LYBFIJBRCAETKZ-LEWJYISDSA-N 490.670 2.518 0 1 JFAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)c1ccc3c(c1)OCO3)O2 95703601 ZYIHGPSRKRIAIN-HRWTVMJRSA-N 481.549 2.836 0 1 JFAF COc1ccc(S(=O)(=O)N2CC[C@@H]3[C@H]2c2cc(Br)ccc2N[C@H]3CO)cc1 95878156 JRNHIKOKVRFSSE-SNRMKQJTSA-N 453.358 2.996 0 1 JFAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N3CCc4ccccc4C3)[C@@H]2N1Cc1cocn1 95881015 PJTPRKHOLPCGAG-WGHCATECSA-N 486.572 2.618 0 1 JFAF Cc1ccc(S(=O)(=O)NCC[C@H]2CC[C@@H](NC(=O)Nc3ccccc3F)[C@@H](CO)O2)cc1 95905735 KOOQVDHPRMSONO-MAODMQOUSA-N 465.547 2.533 0 1 JFAF O=C(Nc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1)c1ccnc(F)c1 96923535 LABDSZDDNFHLIV-HXUWFJFHSA-N 482.493 2.929 0 1 JFAF O=C(c1nn2c(C(F)(F)F)cc(C3CC3)cc2c1Cl)N1CCN([C@@H]2C[C@H]3C[C@H]3[C@H]2O)C(=O)C1 103246476 MVIDQQZWMHRXFV-ZCVOSGHJSA-N 482.890 2.938 0 1 JFAF COc1ccc(Nc2ncc(CN3CCN(C(C)=O)CC3)cc2-c2nc(C)nc3[nH]cnc23)cn1 113150641 PRKHSWZAKJRMJV-UHFFFAOYSA-N 473.541 2.535 0 1 JFAF O=C(Nc1ccc(C2=CCN(C(=O)[C@H]3CCS(=O)(=O)C3)CC2)cc1)N1Cc2ccncc2C1 166996232 WOYKMOAMUPNOBY-FQEVSTJZSA-N 466.563 2.680 0 1 JFAF O=C(N[C@H]1CCCN(c2nc(Cl)nc3cc(N4CCOCC4)ccc23)C1)c1cncs1 220508380 PQNJLHIDTOZIOI-AWEZNQCLSA-N 458.975 2.975 0 1 JFAF COc1ccc2ncc(Cl)c(CCN3CC[C@@H](NCc4cc5c(cn4)OCS5)[C@H](O)C3)c2n1 230566799 MBNJLJBABAOROR-IEBWSBKVSA-N 488.013 2.896 0 1 JFAF CC(C)(CO)[C@@H](O)c1nc2c(N)nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc2[nH]1 586900348 GHLIBXGUIXYHHS-KRWDZBQOSA-N 462.489 2.586 0 1 JFAF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2ccc(S(N)(=O)=O)cc2[nH]1 586937566 QKAAPTYQGNZNKG-MRXNPFEDSA-N 468.626 2.600 0 1 JFAF O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3cc4c(cc3[nH]2)OCO4)c1 586943843 HBSLBPUVHREHJS-UHFFFAOYSA-N 476.942 2.903 0 1 JFAF CCCC[C@H](CN(O)C=O)C(=O)N1CC2(CC2)C[C@H]1C(=O)Nc1nccc(-c2cccnc2)n1 653869245 KTASDAMPAQZEID-QUCCMNQESA-N 466.542 2.512 0 1 JFAF CCOC(=O)C1=NN(c2ccccc2)C2=NN/C(=C\c3cccc(Br)c3)C(=O)N12 957574190 SHEADHPSIACCLT-VBKFSLOCSA-N 454.284 2.890 0 1 JFAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@@](CSC2=NNC3=NCCCN32)(c2ccc(Cl)cc2)N1 962900614 JCMBNWZLHNQIQP-PGRDOPGGSA-N 473.961 2.991 0 1 JFAF Cc1sc([C@@H]2CCCN2C(=O)[C@H](C)N(C)CC(=O)O)cc1C(=O)Nc1ncc(F)s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c3c(CCO)c(C)c4c(c3O2)C[C@](C)(CO)C4)C12CC2 14860619 NMEHSFIENJDJIR-JJILFORISA-N 496.644 2.894 0 1 JFAF biogenic Cc1cn(C[C@@H](O)[C@H](O)COC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O 27428278 SBQQMCWYBSPWES-JWQCQUIFSA-N 472.541 2.576 0 1 JFAF COC(=O)[C@@H]1[C@H](c2cc(OC)c(O)c(OC)c2)c2cc3c(cc2[C@@H]2OC(=O)OC[C@H]21)OCO3 29207160 FJAFXWPHXGARFM-UXOGBEFXSA-N 458.419 2.897 0 1 JFAF CC[C@H](C)[C@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 82166508 BIWCJMRCSGMYTA-NBMBROAQSA-N 496.652 2.977 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cccc(F)c3)ccc2OC[C@H](C)NC[C@@H]1C 95692865 FAXXRWNSKSYYIM-PONJGIIJSA-N 479.574 2.720 0 1 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(Br)cnc2O[C@H]1CN(C)C(=O)c1ccccc1F 95716923 NDOMOJDGOJMRBY-LPMFXHHGSA-N 494.361 2.976 0 1 JFAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@@H](C)N(C(C)=O)C[C@@H]1C 95865235 VHXIKEBEOPYZOP-KSMMKXTCSA-N 473.492 2.930 0 1 JFAF COC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4ccc(OC)cc4)cc3C(=O)N2C)O1 95891767 FOMYOWVBUFBWIP-CZTZKLFOSA-N 468.506 2.891 0 1 JFAF C[C@@H](NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cnccn1)[C@H](O)c1ccccc1 104561075 APKUWIFNJMIWMY-MHFNLWBJSA-N 466.582 2.895 0 1 JFAF CNC(=O)c1ccc(COCc2csc3nc(C(=O)NCc4cccc(OC)c4)[nH]c(=O)c23)cc1 150178482 XRVYXOPVSGAELN-UHFFFAOYSA-N 492.557 3.000 0 1 JFAF COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)N2CCCC2)C(C)C)ccc1OC 168124531 TTXDVWYBUVWJCA-NZQKXSOJSA-N 477.602 2.782 0 1 JFAF Cc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nc(N3CCN(C)CC3)n2)n[nH]1 203976163 PIIIUZIYBYEEAV-UHFFFAOYSA-N 465.587 2.898 0 1 JFAF C[C@H]1CN(Cc2cc(-c3cc(NC4CC4)n4ncc(/C=C5\NC(=O)NC5=O)c4n3)cs2)C[C@H](C)O1 205017139 JKWVBGAQCKBZDK-YUEAJEFFSA-N 493.593 2.822 0 1 JFAF NC(=O)c1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(Cl)c3)cn2CCN2CCC2)CC1 206947135 SKBGXGJACXJIHW-UHFFFAOYSA-N 498.994 2.903 0 1 JFAF O=C1C[C@](O)(C(F)(F)F)c2c(n[nH]c2C2CCN(c3nnc(C(F)(F)F)s3)CC2)N1 1857548807 AFMRJZQXYRRCJC-CYBMUJFWSA-N 456.372 2.756 0 1 JFAF C=CC(=O)N1CCN(c2ccc(C(F)(F)F)c(C3=C(c4c[nH]c5ncccc45)C(=O)NC3=O)c2)CC1 1857581667 TZJNLXQOAICYQK-UHFFFAOYSA-N 495.461 2.984 0 1 JFAF O=C1CCc2cc3cc(c2N1)OCC=CCO[C@H]1C[C@@H](CO)N(C1)c1cc(n2ncc(Cl)c2n1)N3 1857628329 GHUUAHYHOFNSRK-IRXDYDNUSA-N 496.955 2.916 0 1 JFAF O=C(NC[C@@H]1O[C@H](Cc2cc(COc3ccccc3)on2)CC[C@@H]1O)c1ccc2c(c1)OCO2 2356298474 FQGPEDHAJKTDCU-PTLVVNQVSA-N 466.490 2.863 0 1 JFAF C[C@@H]1C[C@]2(O)C(=O)[C@]3(C)[C@H](O)[C@@H]4[C@H](CC[C@]3(C)[C@H](O)[C@H]2[C@@H]1OC(=O)c1ccccc1)C4(C)C 2356400522 BINXIALJEOVUMZ-KHDPAHMLSA-N 456.579 2.982 0 1 JFAF COCCN(C[C@@H]1CCCN2CCCC[C@@H]12)C(=O)[C@H]1CC(=O)N(CCc2ccccc2OC)C1 2356481322 LYPXMBUEQOSGCI-HJOGWXRNSA-N 471.642 2.826 0 1 JFAF CCOC(=O)c1ccc(N2C[C@H](C(=O)N(CCOC)C[C@@H]3CCCN4CCCC[C@@H]34)CC2=O)cc1 2356546881 ULLLDNGZZNDCTG-ZDXQCDESSA-N 485.625 2.956 0 1 JFAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4C[C@H](O)[C@@]5(O)C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@@H]2C 2356626056 JASYOPOIUHUBJK-VKNBCDGZSA-N 464.643 2.850 0 1 JFAF C[C@H](C(=O)N1CCCC1)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)CN(C)C)nc3[C@H](C)[C@@H]2[C@H]1O 2356833156 IEYYCWJDOGCZST-KFXBDSFSSA-N 462.660 2.955 0 1 JFAF COC(=O)[C@]1(C)N[C@H](CN(C)C(=O)Nc2ccc(Cl)cc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 61947170 ISBXCYLCWFMMGL-XZWCOCNFSA-N 498.967 2.509 0 3 JFAF CC(C)[C@H]1C(=O)N[C@@H](CO)Cc2c[nH]c3c([C@@H](c4c[nH]c5ccccc45)[C@H](O)CO)ccc(c23)N1C 5733523 NXVPLRFWXAISBZ-PUQSVSBNSA-N 490.604 2.628 0 1 JFAF in-vitro O=C1NC(=O)C(c2cn(CCOCCOCCO)c3ccccc23)=C1c1c[nH]c2ccccc12 25971538 JXFLXUCTFWACDW-UHFFFAOYSA-N 459.502 2.715 0 1 JFAF N=C(N)c1ccc(C(=O)NCCn2c(-c3cccc(N)c3)c(Cl)nc(NC3CCC3)c2=O)cc1 28709902 VTUJEKULEDMDSE-UHFFFAOYSA-N 479.972 2.824 0 1 JFAF CCN(C(=O)c1cscn1)c1cccn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc12 40431197 GFNZNFXZEUVGLY-UHFFFAOYSA-N 467.482 2.592 0 1 JFAF O=C(NC[C@H](O)c1ccccc1)c1ccc(N2CCC3(CC2)C[C@H](O)c2c(F)cccc2O3)nn1 45351461 DUSOQMDRYWOWPW-SFTDATJTSA-N 478.524 2.934 0 1 JFAF O=C(/C=C/c1ccoc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 45484418 WJDSYNBXPOGDNM-MSUONKAISA-N 462.546 2.748 0 1 JFAF CSc1ncccc1C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)NC[C@H](C)O 82218751 XJXUDGPBVKEKSC-HFSMHLIXSA-N 457.596 2.533 0 1 JFAF Cc1cccc(S(=O)(=O)N[C@@H]2CC[C@H](CCNC(=O)Nc3cc(F)ccc3F)O[C@H]2CO)c1 95675802 GELVUGAWQDMXAC-BSIFCXSSSA-N 483.537 2.672 0 1 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@H]1CN(C)C(=O)C1CCOCC1 95700344 DZKMYZURYNFGKF-GGUMNFRJSA-N 499.583 2.993 0 1 JFAF CC[C@@H](C(=O)NC1[C@H]2CC3C[C@H]1CC(C(N)=O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 100066570 WXXRNZHKHFPXPP-AXGHUZOPSA-N 493.574 2.797 0 1 JFAF C[C@H]1CN(c2ncc(C(=O)NC3[C@@H]4CC5C[C@@H]3CC(O)(C5)C4)c([C@@H]3CCCO3)n2)C[C@@H](C)O1 103245495 NXWVVBLDHYPTTK-DBEOMWMWSA-N 456.587 2.611 0 1 JFAF CC(=O)N1CCC(n2c(=O)n(C)c3cnc4ccc(-c5ccc(S(C)(=O)=O)cc5)nc4c32)CC1 118534216 MXRGRDUJLMZAIB-UHFFFAOYSA-N 479.562 2.537 0 1 JFAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(N4C[C@H]5COC[C@H]5C4)c3F)C2)cc1 261173121 UGJOJJAOKLDMGJ-XJRBWHPUSA-N 455.534 2.553 0 1 JFAF O=C(c1ccc2nc(-c3cccc(OCn4cc(Cl)cn4)c3)[nH]c2c1)N1CCN(CCO)CC1 587082473 QLKBKGXJEQNHPQ-UHFFFAOYSA-N 480.956 2.866 0 1 JFAF CCCCO[C@H]1[C@](O)(C(=O)OC)[C@@H]2N(C)c3cc(OC)ccc3[C@@]23CCN2CC=C[C@]1(CC)[C@H]23 1772617558 BGVZHACLWAGXLW-JWNYCSRWSA-N 470.610 2.895 0 1 JFAF CC(=O)c1nn(CC(=O)N2[C@@H](C(=O)NC[C@H]3CCCC(C)(C)C3)C[C@H]3C[C@H]32)c2cnccc12 1772630042 ABVHEUJKFUYHAG-ONCXSQPRSA-N 451.571 2.956 0 1 JFAF COc1ncc(N=c2cc[nH]c3ccc(-c4ccc(S(=O)(=O)N5CCOCC5)cc4)cc23)cn1 1772639132 JKVDAXXHZOZOOG-UHFFFAOYSA-N 477.546 2.887 0 1 JFAF CCN(CC)c1ccc2cc(C(=O)NC[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)c(=O)oc2c1 1857539375 QYBYHULZZSKXIJ-RUZDIDTESA-N 497.502 2.827 0 1 JFAF CCCc1cnnn1CC(=O)Nc1ccc(Br)c(S(=O)(=O)N2CC[C@H](C)C2)c1 1857567193 UIBKOGYENNGVNL-ZDUSSCGKSA-N 470.393 2.662 0 1 JFAF CC(C)CN[C@H]1CC[C@H](CS(=O)(=O)N2CCC(NC(=O)c3cc(C4CC4)on3)CC2)CC1 1857605774 QOAQQBRCZKPZOI-UAPYVXQJSA-N 466.648 2.880 0 1 JFAF CN(Cc1cc(C[C@H]2CNCC[C@@H]2CC(=O)N2CCN(C3=CC=C[CH]N3)CC2)no1)c1ccccc1 2356855660 MYTVFZPHCUKCFI-PKTZIBPZSA-N 489.644 2.776 0 1 JFAF 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Cc1c(Br)ccc2nc(C3CCN(C(=O)NC4CCN(S(C)(=O)=O)CC4)CC3)[nH]c12 586955401 HQTNTSOROJPGHU-UHFFFAOYSA-N 498.447 2.947 0 1 JFAF CCCN1C(=O)N[C@]2(O)[C@]3(N[C@H](C)Cc4cc(Br)c(F)cc43)c3ccccc3[C@]12O 587776686 YDOWBPUPIKDYAF-WRICYSBNSA-N 476.346 2.649 0 1 JFAF COc1cc(-c2ccccc2C(F)(F)F)nn1-c1ncccc1S(=O)(=O)N1CCOCC1 587864356 YLTDFMNTRDOFCT-UHFFFAOYSA-N 468.457 2.983 0 1 JFAF CC(C)c1csc2nc(N3CC[C@@H](C(N)=O)C3)nc(N3CCC(CN(C)[C@H]4CCN(C)C4)CC3)c12 653753034 LYWQCCUQKFPMDO-UXHICEINSA-N 499.729 2.979 0 1 JFAF c1ccc2[nH]c(-c3ccc(Nc4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)nc2c1 653825946 XSEURYWDBGRSAP-UHFFFAOYSA-N 458.526 2.832 0 1 JFAF CN(C)C1CCN(CCn2nc(-c3ccc(CC(=O)OC(C)(C)C)cc3)c3c(N)ncnc32)CC1 653871650 NJKRMPNUGZAMJN-UHFFFAOYSA-N 479.629 2.986 0 1 JFAF COc1cccc2c3c(cnc12)CCN[C@@]31C2=C(C(C)(C)C)NN(C(N)=O)[C@@]2(O)c2ccccc21 963040339 WJIYRNLWBHXBOR-KAYWLYCHSA-N 471.561 2.991 0 1 JFAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ncc(C3CC3)cn2)C[C@H]1c1cccc(F)c1 1772605344 WLKYSARBHVXVHY-NRFANRHFSA-N 458.559 2.708 0 1 JFAF CN1CCN(c2cccc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)CC1 1772612798 BDHYDEGCUXXVCD-UHFFFAOYSA-N 458.570 2.945 0 1 JFAF Cc1ccc(Nc2nc(N3CC[C@H](NC(=O)c4ccc(C(=O)O)cn4)C3)nc3c2COC3)cc1 1857650364 GSMHJVPWJXMQRA-KRWDZBQOSA-N 460.494 2.661 0 1 JFAF COCCNC(=O)C[C@@H]1c2[nH]c(=NCc3ccccc3)sc2C[C@H]2[C@]1(C)CC[C@H](O)[C@@]2(C)CO 2356316630 CXXSBVCFSLFARA-MRRPDTRWSA-N 487.666 2.745 0 1 JFAF CC=C(C)C(=O)OC[C@]1(O)C[C@@]23CC[C@H]4[C@](C)(CCC[C@@]4(C)C(=O)O)[C@]2(O)C[C@H](O)[C@H]1C3 2356521069 IGZHPMRMPWASLT-PONBHBFOSA-N 450.572 2.810 0 1 JFAF Cc1cnc(NCC2(c3ccc(F)cc3)CC2)c(=O)n1CC(=O)NCc1ccc2[nH]nc(N)c2c1 13818823 CHRWPOXJDKBSKU-UHFFFAOYSA-N 475.528 2.609 0 1 JFAF CN(C)c1cccc2c(S(=O)(=O)N3CC[C@@H]4NC(=O)N(c5ccc(F)cc5)C(=O)[C@@H]43)cccc12 25423476 PZZGCHYYMXBQJP-SIKLNZKXSA-N 482.537 2.933 0 1 JFAF biogenic CC(C)C[C@H](N[C@H](O)[C@@H](CC(C)C)O[P@](=O)(O)CNC(=O)OCc1ccccc1)C(=O)O 27884601 NYQWUWBQUIFFJJ-IPMKNSEASA-N 474.491 2.894 0 1 JFAF COc1cc(Nc2nn3c(N[C@@H](CO)C(C)C)cc(C4CC4)nc3c2C(N)=O)cc(OC)c1 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C/C=C(/C)C(=O)O[C@@H]1/C(C)=C/[C@@]23O[C@@]2(C[C@H](C)[C@@H]3O)C(=O)[C@H](C)[C@H](O)[C@@H]2[C@H]([C@H]1OC)C2(C)C 169332375 BIIDYFNATFTPQL-YVHMHPCRSA-N 462.583 2.586 0 1 JFAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N4CC[C@@](C)(O)C4)ncc3Cl)C2)cc1 261148383 OJRGJPCJGFMCKX-FCORRRHLSA-N 459.978 2.946 0 1 JFAF COc1ccccc1CC(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N[C@@H](CO)CC(C)C 299886196 WUBUPTAALYIZRO-SMIHKQSGSA-N 468.594 2.947 0 1 JFAF CO[C@@H]1[C@@H](N)[C@@H](O)[C@H](Oc2ccc3cc(NC(=O)c4ccccc4)c(=O)oc3c2C)OC1(C)C 473125826 YNKNJJNPCVGIPT-YWQGAKJTSA-N 468.506 2.571 0 1 JFAF CN(C)c1cccc2c(S(=O)(=O)NCCCC[C@H](N)c3nc4c(N)ccnc4[nH]3)cccc12 586944433 VKWMKCUVTCHYHJ-SFHVURJKSA-N 467.599 2.908 0 1 JFAF CCOC(=O)C1=C(N)OC(C)=C([C@]2(C)NCCc3nc4ccccn4c32)[C@@]12C(=O)Nc1ccccc12 962984284 CATLMFNALWDRCA-SVBPBHIXSA-N 485.544 2.623 0 1 JFAF COc1c(N2CC[C@@H](CN)C2)c(F)cc2c1N(CCCc1ccccc1)C[C@H](C(=O)O)C2=O 1857751986 IYAYGXLYWHDHIR-HKUYNNGSSA-N 455.530 2.956 0 1 JFAF CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@](C)(O)[C@@H]4C[C@H](O)C(C)(C)[C@]45OC(C)(C)O[C@@H]5C[C@]31C[C@@]2(C)O 2356435837 QBZOYRRXZLTGIQ-VRDPNAGMSA-N 452.588 2.537 0 1 JFAF Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc4c(c3)CCN4C(=O)CCC(=O)O)CC2)c1 8671945 NLUMCXYYGFGMLK-UHFFFAOYSA-N 471.579 2.568 0 3 JFAF C/C=C(/C)C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@@H](C(N)=O)N(C(=O)c2ccc(OC)cc2)C3)c1 13478946 XERLWSHWQJGXRK-ROTDIDFBSA-N 476.533 2.863 0 3 JFAF COC(=O)[C@H](C(C)C)N1CCc2nnn(Cc3ccccc3)c2-c2cc(F)ccc2S1(=O)=O 96019437 HCFYVGISFKTFIV-NRFANRHFSA-N 472.542 2.877 0 3 JFAF N=C(N)c1ccc2[nH]c(C(=O)N3CCC(C(=O)N[C@@H](CC(=O)O)c4ccccc4)CC3)cc2c1 13776117 PYTVFHSWPMQZDQ-FQEVSTJZSA-N 461.522 2.636 0 1 JFAF CCC(=O)N(c1ccccc1)C1(COC)CCN(C[C@@H](c2ccccc2)n2nnn(CC)c2=O)CC1 26385462 FONZYKBMHXTAGV-DEOSSOPVSA-N 492.624 2.973 0 1 JFAF CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CN2CCOCC2)cn1 35952851 OQUHWHUICWTGQJ-FQEVSTJZSA-N 477.556 2.695 0 1 JFAF CN(Cc1cc2c(=O)c(C(=O)NCc3ccc(F)cc3)cn(C)c2o1)C[C@@H](O)c1ccco1 38480755 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CN1CCN(c2ccc(Cc3nc4c(-c5ccc(S(=O)(=O)N(C)C)cc5)cccn4n3)cc2)CC1 96169580 UICUGEQTVGPPBG-UHFFFAOYSA-N 490.633 2.989 0 1 JFAF O=C1[C@@H](NS(=O)(=O)c2ccc(-c3ccccn3)s2)CCN1Cc1cc2c[nH]ccc-2n1 102180894 PYUBGCPRFIRUBJ-SFHVURJKSA-N 453.549 2.717 0 1 JFAF C[C@@H]1Cc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2N1C(=O)CCC(=O)O 118518707 CSTXMMLTAVSTTH-MRXNPFEDSA-N 491.997 2.993 0 1 JFAF Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC[C@H](N)[C@@H](F)C1 144610487 XFQXLZJUIKQXOU-STQMWFEESA-N 465.505 2.922 0 1 JFAF CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(C(=O)NCCN)ccn34)c12 169706566 SKIMHPSYPHBKCY-UHFFFAOYSA-N 496.575 2.939 0 1 JFAF COc1cc(C(=O)N2CCOC[C@H]2Cc2cc(-n3nccn3)ccc2F)c(-n2nccn2)cc1Cl 222076973 JRGASLNNEVZZRN-QGZVFWFLSA-N 497.918 2.733 0 1 JFAF O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@@](O)(c3ccc(F)nc3)CC2)C1 261112103 IFMHKFFMKJBKQU-UILWBTOOSA-N 494.489 2.600 0 1 JFAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2[nH]c(C3(O)CCOCC3)nc12 586914144 UOEPMSZNMYTTBF-UHFFFAOYSA-N 460.473 2.532 0 1 JFAF COc1cc(CC[C@H](O)Cc2nc3nc(O)nc(O)c3cc2Cc2ccc(O)c(OC)c2)ccc1O 587560073 WNYILPOBMJLPPV-KRWDZBQOSA-N 493.516 2.991 0 1 JFAF COc1ccc([C@@]2(COC(=O)c3ccccc3N)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)cc1OC 963487780 DGTOTENUAYBFAZ-KDYSTLNUSA-N 492.528 3.000 0 1 JFAF O=C(NCc1ccc(CNS(=O)(=O)c2ccc3c(c2)CCO3)cc1)c1cc2ccccn2n1 1772620443 PUEWUJLOMPBFQL-UHFFFAOYSA-N 462.531 2.678 0 1 JFAF COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCc1cnc(N)nc1 1772633006 ZHWYRZGHNJAOIE-UHFFFAOYSA-N 455.588 2.961 0 1 JFAF Cc1c(C(=O)N2CCC(n3cccc3C(F)(F)F)CC2)cnn1-c1nc(=O)c2cccn2[nH]1 1857604957 SQTLXTGOJZJRCT-UHFFFAOYSA-N 459.432 2.814 0 1 JFAF CCOC(=O)C1=C(CN2CCNCC2)NC(c2nccs2)=N[C@@H]1c1ccc(F)cc1Cl 1857756340 BRYYFTFRGRHEEG-GOSISDBHSA-N 463.966 2.749 0 1 JFAF O=C(O)C[C@@H]1CCN(C(=O)c2cccs2)C[C@H]1CCN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 2356314572 VYZNWXYIRKOUNZ-WCIQWLHISA-N 469.607 2.972 0 1 JFAF COc1ccc(CNC(=O)[C@H](C)[C@@H]2CC[C@]3(C)CC[C@H](NS(C)(=O)=O)[C@H](C)[C@H]3[C@H]2O)cc1 2356321593 DIUGRXZSJCSFTC-LURLIIHLSA-N 466.644 2.689 0 1 JFAF CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@](O)([C@H](C)O)[C@@]5(C)CC[C@@H]43)C2)[C@@H]1O 2356615202 YYZQPDQBCGZPBO-IMBVLCTOSA-N 494.669 2.928 0 1 JFAF O=C(NCc1ccc2c(c1)OCO2)C1=CC2=N[C@H](c3ccc4c(c3)OCO4)C[C@@H](C(F)(F)F)N2N1 100448330 UTKGACPCIQVOIO-XOBRGWDASA-N 488.422 2.939 0 3 JFAF N=C(N)c1ccc2[nH]c(-c3cc([C@@H](CC(=O)O)C(=O)O)cc(-c4cccc(CN)c4)c3O)nc2c1 14957061 WKBNDTZOSOKKIY-QGZVFWFLSA-N 473.489 2.988 0 1 JFAF CC(C)[C@H](NC(=O)OCc1ccc(Cl)c(Cl)c1)C(=O)N[C@H](CC(=O)O)C(=O)CF 28394760 PDYYJDWTFCLFSC-CJNGLKHVSA-N 451.278 2.742 0 1 JFAF CCCn1c(=O)c2[nH]c(-c3cnn(Cc4noc(-c5ccc(OC)cc5)n4)c3)nc2n(CCC)c1=O 28564158 UAXKZWUMGLHFAO-UHFFFAOYSA-N 490.524 2.677 0 1 JFAF O=C(Cc1ccccc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 29132355 OVWRNTYBUBIDEH-OUBLWOLJSA-N 460.574 2.684 0 1 JFAF COc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N2CCN(C)CC2)c(C)c1C 71330127 MDGHQKIZZHQWIR-NRFANRHFSA-N 494.057 2.937 0 1 JFAF CC(=O)NCSC[C@H](NC(=O)c1csc(Nc2ccccc2)n1)C(=O)NCc1ccccc1N 82084184 UAYORKDIKNXTSU-IBGZPJMESA-N 498.634 2.711 0 1 JFAF COc1cccc(OC)c1CNc1ncc(C(=O)NCCNC(C)=O)c(-c2ccc(F)cc2)n1 82141418 FPOAEPXSALBHQL-UHFFFAOYSA-N 467.501 2.778 0 1 JFAF CNC[C@@H]1Oc2ccc(NC(=O)Nc3ccc(OC)cc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95860908 SBTJRJPUBKNDRG-WCJKSRRJSA-N 456.543 2.779 0 1 JFAF COc1ccccc1-c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N[C@H](C)c3ccccc3)[C@H]2N1C 95880410 FSFFQHOWWVBOKY-MNESNUTBSA-N 473.573 2.995 0 1 JFAF O=C(Cc1ccncc1)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCCCC3)O[C@@H](CO)[C@@H]1O2 95899785 QRDWTOVRRDLBLQ-HMMJVGNDSA-N 465.550 2.660 0 1 JFAF CCCCc1cc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c3)no2)ccn1 103244040 DIVNEVSXGMFTRK-NRFANRHFSA-N 468.554 2.860 0 1 JFAF O=C(C1CCOCC1)N1CC[C@H](Oc2ncnc3c2CN(c2cnc4ccccc4c2)CC3)C1 113753704 AZWDQVFVBRILGI-NRFANRHFSA-N 459.550 2.994 0 1 JFAF CC1=C(C)C(=O)O[C@@H]([C@@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H]5O[C@@]56CCCC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1 119310650 OILCCDVXJXTPHF-IGJRMVQCSA-N 488.621 2.978 0 1 JFAF in-man O=C(CCc1ccc(Nc2nccc(Nc3cc(C4CC4)n[nH]3)n2)cc1)NCCN1CCOCC1 140418554 RXLCOBLSQHJFPC-UHFFFAOYSA-N 476.585 2.945 0 1 JFAF C=CS(=O)(=O)NC[C@H]1C[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2O1 220716295 OSTBDBSZVMPDCC-KEJFTWOCSA-N 459.564 2.776 0 1 JFAF CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)NC[C@@H](O)CC 299874591 BPWSUJMOUVKKIL-VYALMSHHSA-N 471.466 2.701 0 1 JFAF COc1cc2nc([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2cc1F 587046154 YUYWPJLYGHVMBH-VJARNRFFSA-N 492.621 2.723 0 1 JFAF CN1CCN(S(=O)(=O)c2ccc(-n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)nc2)CC1 587661274 MZUBYFJCCUYBJR-UHFFFAOYSA-N 479.537 2.523 0 1 JFAF COC(=O)C(=O)C[C@]1(c2c(C)nn(C(C)C)c2C)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962971221 HEKOZCHLDCZXKE-IVZQSRNASA-N 483.899 2.987 0 1 JFAF Cc1nc2ccccc2c(=O)n1CC(=O)Nc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2)cc1 1772592637 PRDKQPXBWWDWNO-UHFFFAOYSA-N 491.529 2.854 0 1 JFAF O=C(NCCN1CCNCC1=O)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1 1772642292 GHZAMIBSNVPESD-UHFFFAOYSA-N 459.428 2.603 0 1 JFAF O=C(c1cnc2cc(F)c(F)cc2c1N1CCC2(CC1)OCCO2)N1CCN(C(=O)C2CC2)CC1 1857757265 DUAIQQKLZMRCAE-UHFFFAOYSA-N 486.519 2.551 0 1 JFAF CCNCCOc1cc([C@@H]2C[C@H](O)C[C@@H](CCc3ccc(O)c(OCO)c3)O2)cc(OC)c1O 2356369034 PCLJXDDPEPUTLT-SBHAEUEKSA-N 477.554 2.637 0 1 JFAF O[C@@H]1CC[C@H](Cc2cc(CN3CCN(c4ccccc4)CC3)on2)O[C@@H]1CNCc1cccnc1 2356747464 WSWOCXZJXOJUMD-ZRJLEYOISA-N 477.609 2.633 0 1 JFAF CN1[C@H](CCC(=O)NCc2ccccc2)CNC(=O)[C@H]2[C@H]1CCN2Cc1cn(C)c2ccccc12 2356868288 WZZKVQKCGCOZLN-AVPJRLCVSA-N 473.621 2.648 0 1 JFAF O=C(CC[C@@H]1CCCN(C(=O)c2ccc3c(c2)OCO3)C1)N1CCN(c2ccccn2)CC1 11699756 ZQUPLUPDKNOOND-IBGZPJMESA-N 450.539 2.792 0 3 JFAF CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)N1CCN(c2ccccc2)CC1)C(=O)OC(C)(C)C 15952272 PKEOPJVEFFIGSA-IBGZPJMESA-N 469.586 2.858 0 3 JFAF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)C(=O)NCCCOC(C)C)C(=O)[C@@]31C 2114228 OXSDTGQUYNWJJA-IZHWHUGBSA-N 456.543 2.532 0 1 JFAF biogenic COc1cccc(CCC(=O)N[C@@H]2N=C(c3ccc(C(N)=O)cc3)c3ccccc3N(C)C2=O)c1 13487012 LUSOQHITGVLBET-AREMUKBSSA-N 470.529 2.683 0 1 JFAF Cn1c(=O)c2c(ncn2CCN2CCC(C(c3ccccc3)c3ccccc3)CC2)n(C)c1=O 13603623 LBIWPLRBHBBKSQ-UHFFFAOYSA-N 457.578 2.978 0 1 JFAF COc1cc([C@H]2C(C(=O)O)=C(COC(C)=O)Oc3cc4c(cc32)OCO4)cc(OC)c1OC(C)=O 17176660 VIHLJOULUJEJST-OAQYLSRUSA-N 486.429 2.784 0 1 JFAF N=C(c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)cc1)N1CCC1 26180673 UKAHIQDOPLUUPU-UHFFFAOYSA-N 485.997 2.999 0 1 JFAF Oc1cncc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5ccc(F)nc5)CC4)c3n2)c1 45352018 XRNPOAWCERFOHE-UHFFFAOYSA-N 490.543 2.802 0 1 JFAF COCCCNC(=O)c1ccc2c(c1)[C@@H](N(CCCOC)C(C)=O)CC1(CCN(C(C)=O)CC1)O2 82181990 QTOJZFCWNSPMRM-QHCPKHFHSA-N 489.613 2.543 0 1 JFAF O=C(NCCOc1ccccc1)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1 82197657 QMRUIBNVPPZLOI-ILBGXUMGSA-N 474.561 2.904 0 1 JFAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)c1ccc(F)cc1)CC31CN(C(C)=O)C1 95662958 YXKDXNQRAXOHRV-NRFANRHFSA-N 451.498 2.615 0 1 JFAF CN(C)C(=O)c1cccc(-c2ccc([C@H]3[C@H]4CN(C(=O)C5CCCC5)CC(=O)N4[C@H]3CO)cc2)c1 95795989 YXKCEKLFVCHYRF-USZFVNFHSA-N 475.589 2.743 0 1 JFAF COc1ccccc1CN1[C@@H]2c3cccc(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N1CCc2ccccc2C1 95880979 IKGJYTLLHFDKPW-YRLQWRJRSA-N 485.584 2.606 0 1 JFAF CC(=O)O[C@@H]1C[C@]2(C)C=C[C@@H](O)[C@@]34[C@H](O)CCC(C)(C)[C@]13C=CO[C@@]42CCC1=CC(=O)OC1 103573651 QHJDEXCKWQKZKV-JOXPSLBCSA-N 458.551 2.959 0 1 JFAF biogenic,in-vitro CC(C)Oc1ccc(Nc2nc(=O)n(CC(=O)O)c(=O)n2Cc2ccc(Cl)cc2)cc1F 145555809 PLIWLWCQSVFBEL-UHFFFAOYSA-N 462.865 2.861 0 1 JFAF COc1ccccc1N1CCN(CCCN2C(=O)[C@@H]3[C@H](c4ccccc4N3C)N(C)C2=O)CC1 169291904 GHEQXBUDBXAXFF-ZEQRLZLVSA-N 463.582 2.661 0 1 JFAF CC(=O)O[C@H]1CC=C(C)[C@@H]2[C@H](OC(C)=O)[C@@]3(O)[C@H](/C=C(/C)CC[C@H](OC(C)=O)[C@@]12C)OC(=O)[C@@H]3C 197329354 NQDFQEWZRXRFKA-TWYGUGFWSA-N 492.565 2.787 0 1 JFAF CC(C)NC(=O)NC1CN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)C1 200264302 IOXLBSCUGNXOER-UHFFFAOYSA-N 467.551 2.568 0 1 JFAF COCCCOc1cc2c(cc1Br)CC[C@H]2N(C(=O)[C@H]1CNCCO1)C1CC1 203696006 YLSYSQHAVUKDPP-UYAOXDASSA-N 453.377 2.831 0 1 JFAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](CO)Cc2ccccc2)N(C(=O)c2cccnc2SC)C1 299877404 HFFZHTJHLATUIY-SJBKTWHCSA-N 471.623 2.923 0 1 JFAF COCCCNC(=O)C1=C(N)Oc2ccccc2[C@@]12c1cccc(Br)c1CCN2C 963288855 GIGAAYNUUGYWNE-QHCPKHFHSA-N 472.383 2.896 0 1 JFAF C[C@]1(c2sccc2N)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21 963686884 LZLXUUPSYWAELR-SKPFHBQLSA-N 451.548 2.626 0 1 JFAF CC(=O)N1CCc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(N[C@H]3C[C@@H](O)C3)nc2C1 1772635335 HRCVXNPXGOAGEG-CALCHBBNSA-N 473.524 2.642 0 1 JFAF CN[C@H](C)C(=O)Nc1cc(-c2ncnc3c(C)nn(C)c23)cc(NC(=O)c2ncc(Cl)cc2C)n1 1772637750 ALNLPAIJAAORAJ-CYBMUJFWSA-N 493.959 2.889 0 1 JFAF COc1cc(-n2c3c(c4nc[nH]c(=N)c42)COC3)ccc1NC(=O)Cn1ccc(C(F)(F)F)n1 1857613835 DXOSUPAKSPXBGS-UHFFFAOYSA-N 473.415 2.726 0 1 JFAF CCCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CO)Cc1ccccc1)[C@H](C)CC 2356449101 AMGKYMHWPUSUDA-DWVBLMAMSA-N 481.637 2.765 0 1 JFAF CC=C(C)C(=O)O[C@@H]1C[C@H]2C[C@@H](OC(=O)C=C(C)C(=O)OC3C[C@@H]4CC[C@H](C3)N4C)C[C@H]1N2C 2356517276 CNZQGLUNWSBMAN-GZVRMGSSSA-N 474.598 2.757 0 1 JFAF CCCCN1CC(=O)N2[C@H]3c4cc(Br)ccc4OC[C@@H]3[C@H](C(=O)OCC)[C@]2(C)C1=O 36389017 QROJOVPXRBNNRL-HCBXPFHNSA-N 479.371 2.921 0 3 JFAF COc1ccc(CN2C(=O)[C@H](CC(=O)NCCc3ccccn3)CC(C(=O)N(C)C)=C2C)cc1 61923373 YXXHOLHDXJTZLC-FQEVSTJZSA-N 464.566 2.550 0 3 JFAF O=C(CN1CCc2onc(-c3ccc(-n4cc(C5=CCCCC5)nn4)cc3)c2C1=O)N1CCOCC1 203474351 OIPPMBLXZMCIKH-UHFFFAOYSA-N 488.548 2.737 0 3 JFAF CC[C@@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)Cc1ccccc1OC 4381461 XCPRGDDTKPVOST-DLTYFMDKSA-N 468.594 2.947 0 1 JFAF Cc1ccc(-n2nnc(-c3ccc(S(=O)(=O)N[C@H](Cc4ccccc4)C(=O)O)cc3)n2)cc1 13778452 LIECXDHTIYQPFE-OAQYLSRUSA-N 463.519 2.612 0 1 JFAF CCC1(CNC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C(=O)NC(=O)NC1=O 28892559 OTYPWJTWIVTSCQ-UHFFFAOYSA-N 460.490 2.614 0 1 JFAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)c2cc(OC)ccc2OC)C1 82197994 KNJNWFAYBPTVQP-FBBABVLZSA-N 450.576 2.627 0 1 JFAF Cc1cc(C)c(Nc2nc(N)nc(NC3CCN(Cc4ccc(S(N)(=O)=O)cc4)CC3)n2)c(C)c1 84724488 LNKDCOVMBIIGNC-UHFFFAOYSA-N 496.641 2.847 0 1 JFAF O=C(Nc1ccc(Cl)cc1)N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccccc2F)O[C@H]1CO 95604008 VWQJRNCSKVFBAN-UHOSZYNNSA-N 485.965 2.878 0 1 JFAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)C1CCCC1)CC31CN(C(=O)NC(C)C)C1 95666566 PCNBPFDDIDMHIW-FQEVSTJZSA-N 454.571 2.914 0 1 JFAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)C1CC1)[C@@H](C)CO2 95679735 NHAXYKHVBGCYMC-PNLZDCPESA-N 474.602 2.961 0 1 JFAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)Nc3ccc4c(c3)OCO4)c2O[C@H]1CN(C)C 95833265 YGXOCGRGPCYRIW-WCJKSRRJSA-N 484.553 2.841 0 1 JFAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(S(=O)(=O)c1ccccc1)CC31CCN(C)CC1 95865985 RNZHHMMWKGIAHD-NRFANRHFSA-N 455.580 2.878 0 1 JFAF O=C(Nc1cc(F)ccc1F)N[C@@H]1C=C[C@H](CC(=O)N2CCc3ccccc3C2)O[C@@H]1CO 95907969 VFYUOAWVFXISPO-SYYKKAFVSA-N 457.477 2.746 0 1 JFAF CCN(CCNC(=O)N1CCCC1)C(=O)c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F 147355393 MHKFKZAOWMVVOX-UHFFFAOYSA-N 469.561 2.646 0 1 JFAF CN1C[C@]2(CCN(C(=O)c3nn4c(C(F)(F)F)cc(C5CC5)cc4c3Cl)C[C@H]2O)OC1=O 169346695 YIRQFYFKDXBHEL-KUHUBIRLSA-N 472.851 2.912 0 1 JFAF Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC2(CCNC2=O)CC1 169699413 GKYROPFVUMFYSA-UHFFFAOYSA-N 487.536 2.763 0 1 JFAF CC(=O)NCCNC(=O)c1ncc2c(cc(-c3ccccc3)c(=O)n2Cc2ccccc2)c1O 169710991 FLEQRSMXPKXFEL-UHFFFAOYSA-N 456.502 2.683 0 1 JFAF C[C@@H](CO)Nc1ncc2c(n1)CN(C(=O)N[C@H](CCO)c1ccc(Cl)c(Cl)c1)CC2 202124009 GDQIEMCQIJBZTI-YVEFUNNKSA-N 454.358 2.768 0 1 JFAF O=C1[C@@H]2[C@H]3CC[C@@H]([C@@H]4CC[C@@H]34)[C@H]2C(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 253733648 ZCZUBGDGYWIBGQ-OMBANNHQSA-N 458.006 2.699 0 1 JFAF COc1cc([C@@H]2Oc3cc([C@@H]4Oc5cc(O)ccc5C(=O)[C@H]4O)ccc3O[C@@H]2CO)ccc1O 299814003 DJYRUUQZIIMKQH-VGCGRUFVSA-N 466.442 2.657 0 1 JFAF C[C@]12Cc3c(nc4cccc5c4c3CC5)C=C1[C@H](O)C[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H]1CC[C@]2(O)C(=O)CO 587215074 AAEFDQBWMDSJBH-WCVIWANDSA-N 489.612 2.750 0 1 JFAF CCCc1c(O)ccc2c1O[C@](C[C@@H]1NCCC[C@@H]1O)(Cn1cnc3ccccc3c1=O)CC2=O 587488191 YQKYGOXBJDKYCY-MYIHVTGJSA-N 477.561 2.962 0 1 JFAF O=C(c1cnc2ccc(Cl)cc2c1N1CCC2(CC1)OCCO2)N1CCN(C(=O)C2CC2)CC1 1857759708 ALEOSAXDAUEICY-UHFFFAOYSA-N 484.984 2.926 0 1 JFAF COCCN1CCN(Cc2cc(S(N)(=O)=O)ccc2Oc2ccc(F)c(Cl)c2)CC1 1911573787 LBFCIWIVQRBUBQ-UHFFFAOYSA-N 457.955 2.683 0 1 JFAF C[C@]12CC[C@@H](O)[C@](C)(CO)[C@H]1Cc1sc(-c3cccnc3)nc1[C@H]2CC(=O)N1CCOCC1 2356675775 DKNYCUMQWARARD-XZCONOBCSA-N 471.623 2.870 0 1 JFAF C[C@H](C(=O)N1CCSCC1)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)CN(C)C)nc3[C@H](C)[C@@H]2[C@H]1O 2356829218 IWCVBAGEQJKIQY-KFXBDSFSSA-N 494.727 2.908 0 1 JFAF COc1ccc(CN2CCC[C@@H](O)[C@@H](NC(=O)c3ccc(OCCN4CCCC4)cc3)C2)cc1 2356859343 STNRRYQBYCSYLY-IZZNHLLZSA-N 467.610 2.925 0 1 JFAF CCN(CC)CCNC(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N2CCc3ccccc3[C@@H]12 4101739 MJRVBXPSNXRVFC-RPWUZVMVSA-N 451.567 2.999 0 3 JFAF O=C1CCc2cc(S(=O)(=O)N[C@H](Cc3ccccc3)C(=O)NC3CCCCC3)ccc2N1 6577235 UGXMRILAVDGNGZ-JOCHJYFZSA-N 455.580 2.910 0 3 JFAF aggregator C[C@H](C(=O)NC(C)(C)C)N(C(=O)C[S@](=O)CC(=O)Nc1ccc(F)cc1)C1CCCC1 12708655 NKCZFQYVTMJIIS-QLCIJSRNSA-N 453.580 2.587 0 3 JFAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCN1CCCC1=O)C(C)=O)CC(C)(C)O2 765364 JIVTZRMWQWBLHI-PZJWPPBQSA-N 459.587 2.651 0 1 JFAF CC(C)C[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C(C)C 787115 NSXKLBRRCAEXPN-TZIWHRDSSA-N 479.021 2.622 0 1 JFAF C[C@@H]1CNC(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Cl)cc3)c(Cl)cc2S)=NN1 6013600 IVNJTJFXTZTKIP-SECBINFHSA-N 474.395 2.665 0 1 JFAF CC(C)CCC(=O)N[C@@H](CNC(=O)c1ccc2c(cnn2CCCNc2ccccn2)c1)C(=O)O 27641569 CIFJUEYENTUURH-FQEVSTJZSA-N 480.569 2.669 0 1 JFAF CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CC1)Cc1ccccc1[C@@H]2O 38157268 MTTHLYGQGYOPFK-RPWUZVMVSA-N 474.605 2.831 0 1 JFAF Cc1cccc2c1NC(=O)[C@H](C(C)C)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)C2=O 82236165 UFZWGEPQQAXTOV-NKKJXINNSA-N 482.625 2.587 0 1 JFAF CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(C(=O)Cc2cccnc2)C[C@@H]1C 95680952 NWWOVMXOWDCFAU-XFAGBWLFSA-N 482.581 2.615 0 1 JFAF O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccccn1 95867159 DGHOIRZUDSMRNI-YTAKYCMFSA-N 480.565 2.847 0 1 JFAF O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccccc1 95899619 GHQRDQSSFVRIKU-IFPZXYOKSA-N 480.561 2.753 0 1 JFAF O=C(Nc1ccc(Cl)cc1)N[C@H]1CC[C@H](CCNS(=O)(=O)c2ccccc2F)O[C@H]1CO 95907010 VWQJRNCSKVFBAN-NEWSRXKRSA-N 485.965 2.878 0 1 JFAF C[C@H]1CCC(=O)N(C[C@@H](N)CC(=O)N2CCc3c(nc(-c4cccs4)nc3C(F)(F)F)C2)C1=O 96167477 ONCYIFKJOZNHEY-STQMWFEESA-N 495.527 2.611 0 1 JFAF CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccc(/C=C/C(N)=O)cc21 101035690 ABXJVEXEPSZGJE-CSKARUKUSA-N 480.546 2.813 0 1 JFAF CC(=O)SCC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1 103270990 BBIVECJOTIGAJS-VJBWXMMDSA-N 498.601 2.725 0 1 JFAF CC(=O)O[C@@H]1O[C@H]2OC(=O)[C@@H](OC(C)=O)[C@@H]1[C@@H]2[C@]1(C)CCC2=C([C@H]1C)[C@H](O)CCC2(C)C 145352693 PEXZPSMGOSAAOK-NJXSTPFASA-N 450.528 2.867 0 1 JFAF CCCCNS(=O)(=O)c1ccc2nc(CCC(=O)c3ccc(S(C)(=O)=O)cc3)[nH]c2c1 586925535 GPVRRJSCPVTUBJ-UHFFFAOYSA-N 463.581 2.860 0 1 JFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(S(=O)(=O)NCCC(=O)O)cc2)N1 587841044 PBAJUZWXXMHNAZ-WYRIXSBYSA-N 471.348 2.965 0 1 JFAF CCOC(=O)CC[C@]1(c2ccc(CN3CCN(C)CC3)cc2)NCCc2ccc(C(=O)N(C)C)cc21 962930515 YHPNMJARBFYOJO-GDLZYMKVSA-N 492.664 2.868 0 1 JFAF CC(C)(CC[C@@]1(C)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21)C(=O)O 963670194 YGTBHDJGKVYOML-ISJBWFOZSA-N 468.550 2.825 0 1 JFAF CN(C)C(=O)N1CCN(c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)CC1 1772576833 VUQPWXAOMODNHZ-DEOSSOPVSA-N 462.558 2.628 0 1 JFAF COc1ccc(C(=O)OC[C@@H](O)COc2ccc(/C=C3\SC(=O)NC3=O)cc2)c(OC)c1 1857747450 UXXSXRJCUBZYRE-GPMKDSKKSA-N 459.476 2.624 0 1 JFAF COC(=O)N1CC[C@H](N=c2[nH]c(-c3cccc(C(F)(F)F)n3)nc(=N[C@H]3CCC(F)(F)C3)[nH]2)C1 1857771135 HBUVPQWRGSFFAM-RYUDHWBXSA-N 487.433 2.649 0 1 JFAF C[C@@H]1O[C@H](O[C@]2(C)CC[C@@H]3C(C)(C)CCC[C@]3(C)[C@@H]2CCC(=CCO)CO)[C@H](O)[C@H](O)[C@@H]1O 2356667508 WMDGYATZCCBJPY-PCQULLIASA-N 470.647 2.523 0 1 JFAF CC(C)(C)n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)C[S@](=O)C2 4211049 JMYYCPVKFGYISI-SSEXGKCCSA-N 464.613 2.827 0 3 JFAF COc1cccc(CNC(=O)[C@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)c2cccc(OC)c2)c1 198623953 DUOBRBYJPPSUCF-DHIUTWEWSA-N 465.550 2.616 0 3 JFAF COc1ccc2ccc(S(=O)(=O)N(C)[C@H]3CCN(Cc4csc(C(=N)N)c4)C3=O)cc2c1 3985463 YQYYTNCSSDRJHZ-IBGZPJMESA-N 472.592 2.616 0 1 JFAF in-vivo CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)N[C@@H](CO)C(=O)OCc2ccccc2)n1 28464151 RPZSGROYPVRPMP-QHCPKHFHSA-N 492.528 2.965 0 1 JFAF C[C@@H](C(=O)N[C@@H](CO)c1ccccc1)C(=O)N[C@H]1C(=O)N(C)c2ccccc2-c2ccccc21 40587838 MTPJBVCVEZMXMP-OZWPHOJSSA-N 457.530 2.973 0 1 JFAF O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1)N1CC[C@@H](O)[C@@H](O)C1 72177977 FCCMYTLKPUHBPV-BMZZKGLRSA-N 472.545 2.594 0 1 JFAF Cc1ccc(-c2nc(C(=O)N[C@H](COCc3ccccc3)C(=O)N3CCCNCC3)co2)cc1 82074434 KLZRQOVCIZOZTQ-HSZRJFAPSA-N 462.550 2.787 0 1 JFAF CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)Cc1ccccc1OC 82213797 NFMPBBMKZMCHNC-KMAVCZJNSA-N 498.620 2.956 0 1 JFAF CN1CCN(c2cccc3c2C[C@H](NC(=O)c2ccc(OCC(F)(F)F)nc2)CO3)CC1 84690599 JLXLGAWMGQDXPH-INIZCTEOSA-N 450.461 2.508 0 1 JFAF CC(C)NC(=O)N(C)C[C@@H]1Oc2c(NC(=O)c3ccncc3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C 95833528 HSUARPSUGIMZCS-SVMVAKDDSA-N 497.596 2.604 0 1 JFAF Cn1cnc(S(=O)(=O)N2CCCCN3[C@H](CO)[C@H](c4ccc(-c5ccccc5)cc4)[C@@H]3C2)c1 95874137 GJBZMAULFKEDFQ-JBRSBNLGSA-N 466.607 2.701 0 1 JFAF COc1ccccc1CNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2ccccc2)O1 95886383 YCTIQKXNXCHRGU-AGDMDRQQSA-N 454.567 2.511 0 1 JFAF CN1C(=O)[C@@H](Cc2ccc(C(=N)N)cc2)Oc2cc(NC(=O)[C@H](Cc3ccccc3)C(=O)O)ccc21 143823655 UTAQYOGHYZHPKV-NZQKXSOJSA-N 486.528 2.819 0 1 JFAF O=C(/C=C/c1cccc(Br)c1)N1CCN(c2nn3nnnc3c3ccccc23)CC1 169306829 IAPGBFCTWMJAIV-CMDGGOBGSA-N 464.327 2.797 0 1 JFAF NC(=O)n1cc(NC(=O)N2[C@H](C(=O)NCc3cnc(Cl)s3)C[C@H]3C[C@@H]32)c2ccccc21 205051428 WEABTCWQGMONAN-VFVAKGGASA-N 458.931 2.989 0 1 JFAF CN1CC[C@H]2CCN(c3nc(=O)c(-c4ccc5ccccc5n4)c(N[C@@H]4CCCNC4)[nH]3)[C@@H]2C1 220770300 YFGPNNNDPGICMI-NNMXDRDESA-N 459.598 2.679 0 1 JFAF CCC(F)(F)C(=O)N1CCC(O[C@H]2CC[C@H](Oc3cnc(S(C)(=O)=O)cn3)CC2)CC1 473105296 RRZKJFUOXRQZDN-SHTZXODSSA-N 461.531 2.623 0 1 JFAF CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cccc(OC(F)(F)F)c4[nH]3)CC2)CC1 586956173 YGLDUGFKAMBOQC-UHFFFAOYSA-N 489.520 2.775 0 1 JFAF COC(=O)c1cc([C@@]2(C(O)O)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)ccc1O 587354816 VYENBKCIBUECET-GBXCKJPGSA-N 454.406 2.589 0 1 JFAF CC[C@@]1([C@H](C(=O)OC)C(C)C)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1 963685732 HXGFFXSLJUYOIQ-FAWUNYRSSA-N 482.577 2.851 0 1 JFAF O=C(NCCc1ccccc1)c1cccc2c1C(=O)c1ccc(N3CCOCC3)cc1S2(=O)=O 61948766 OLEXWKWQIJZYCQ-UHFFFAOYSA-N 476.554 2.873 0 3 JFAF CS(=O)(=O)Nc1cccc(NC(=O)c2cnc(N3CCN(Cc4ccccc4)C3=O)o2)c1 205215588 ADPACEVZTMFENK-UHFFFAOYSA-N 455.496 2.741 0 3 JFAF CC[C@@H](C)N(CCNC(=O)c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1)Cc1ccco1 9530024 CZYNOWLCDXWTMI-HBGVWJBISA-N 490.651 2.990 0 1 JFAF CCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(OC)c(OC)c1)C(=O)O 13438567 UIQZHYNNPYXEGY-PMACEKPBSA-N 490.578 2.579 0 1 JFAF CN(CCO)C(=O)CCCOc1ccccc1CNC[C@H](O)c1cc(Br)cs1 14967011 VJSGXEKYDDISET-KRWDZBQOSA-N 471.417 2.944 0 1 JFAF CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CC[C@@H](O)C3)c(Cc3c[nH]c4ccccc34)sc21 14977712 UHNVWCCKBJDIGZ-MRXNPFEDSA-N 480.590 2.697 0 1 JFAF O[C@@H](CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Cn1cnc2c(-n3cccn3)ncnc21 22937587 LWMZHFVRUBBCJI-DEOSSOPVSA-N 494.603 2.780 0 1 JFAF CNCC(=O)N[C@@H]1CCN2C(=O)c3cc(-c4cccc(C(F)(F)F)c4)ccc3NC(=O)[C@H]2C1 25202235 NMQTVWLNADOQEK-VQIMIIECSA-N 460.456 2.633 0 1 JFAF biogenic O=C1[C@H]2[C@H]([C@@H]3C=C[C@H]2C3)S(=O)(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 25979691 FFDLQGOMELVLNH-NLEAXPPASA-N 483.556 2.970 0 1 JFAF COCCO[C@H]1OC[C@@H]2[C@@H](O)c3cc4c(cc3[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@@H]12)OCO4 26266216 GKXQAPZKKVWKGU-YSQUGDHTSA-N 474.506 2.872 0 1 JFAF COCCCN1CC(=O)N2[C@@H](c3cccc(OC)c3OC)c3[nH]c4ccccc4c3C[C@@H]2C1=O 26772164 SDFRTTRDMPNQHP-YKSBVNFPSA-N 463.534 2.907 0 1 JFAF biogenic CC(C)(O)CC[C@@H](CN)C[C@H](O)[C@H](Cc1cccc(F)c1)NC(=O)c1cnc2ccccc2n1 28821509 CDMIHUXRKUKJQL-OUOWLKGYSA-N 468.573 2.987 0 1 JFAF CC(=O)O[C@H]1C[C@H]2[C@](C)(CC[C@H](O)[C@@]2(C)CO)[C@H]2[C@@H](O)c3c(cc(-c4cccnc4)oc3=O)O[C@]12C 40457170 VEVRHRCWDFOGJW-UMMXLXFCSA-N 499.560 2.614 0 1 JFAF O=C1NC(=O)C(n2ccc3ncccc32)=C1c1cn(CCCN2CCOCC2)c2ccccc12 43012456 VFGRWUHPZBGVGC-UHFFFAOYSA-N 455.518 2.738 0 1 JFAF CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@]1(c2cccc(-n3cccn3)c2)CCCOC1 45283676 WYAJCDWGUPQGAC-JIMJEQGWSA-N 484.547 2.854 0 1 JFAF CCCCOc1ncccc1C(=O)NCCN1CCCN(C[C@H]2COc3ccccc3O2)CC1 58559719 OYOGQACTFBHTOD-NRFANRHFSA-N 468.598 2.838 0 1 JFAF O=C(NCc1cccs1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc2nsnc2c1 66262275 JAWWTEWTINNUOD-LJQANCHMSA-N 458.590 2.959 0 1 JFAF O=C(N[C@@H](COCc1ccccc1)C(=O)N[C@H]1CCCCNC1=O)c1coc(-c2cccs2)n1 82085926 DLMPHEFVYHCAGS-ROUUACIJSA-N 482.562 2.503 0 1 JFAF CCOC(=O)Cc1nc2nc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2[nH]c1=O 82231512 UZPHITSEFMCTTE-UHFFFAOYSA-N 461.444 2.769 0 1 JFAF CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccc(Cl)cc2C1=O 82237073 XHPQAAMQUYTDET-FQEVSTJZSA-N 464.994 2.522 0 1 JFAF CO[C@@H]1C[C@@H]2C[C@@H](N[C@H]3CCOC[C@@H]3OC)C[C@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1 95596194 CCHUUIVQSFRZBX-BSCMSYQFSA-N 497.558 2.952 0 1 JFAF CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1ccncc1)O2 95854147 SYLPPWKUYZQBCS-KHCICDEESA-N 483.613 2.964 0 1 JFAF CC(C)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NC12C[C@@H]3C[C@H](CC(NCC(=O)O)(C3)C1)C2 100726082 NXGLEBXBWYBWMR-WAVALFDVSA-N 494.677 2.930 0 1 JFAF CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC3=N[C@H]4C[C@@H]4N3)[C@@H]2SC1 101474713 MXWZXLNBKSKFJZ-XWQURZDVSA-N 460.559 2.567 0 1 JFAF CCOc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1-c1nc2ncccc2c(=O)[nH]1 103216133 UYXANCCPUHHCFP-UHFFFAOYSA-N 491.573 2.895 0 1 JFAF C[C@H]1[C@H](O)CC[C@H]2C[C@H](CCCCCCC[C@](O)(CN[C@]3(C)CCN[C@H](N)C3)CC(=O)O)C=CN21 103572613 NPBVHNWLBGLWKE-HZIRWLMESA-N 494.721 2.687 0 1 JFAF biogenic,in-vitro O=C(c1ccccc1-n1nccn1)N1C[C@@H]2CN(c3cc(C(F)(F)F)nc(N4CCCC4)n3)C[C@H]2C1 116824861 XYGRIPKNWZSUMG-IRXDYDNUSA-N 498.513 2.885 0 1 JFAF C[C@@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O 118913277 RFDAIACWWDREDC-VHVWESRPSA-N 465.631 2.565 0 1 JFAF Cc1cnc(-c2cc(N3CCn4cc(C(=O)N5CC[C@H](O)C5)nc4C3)ncc2Cl)c(C)c1 169342742 IUZBTGWDRQVNBY-INIZCTEOSA-N 452.946 2.837 0 1 JFAF COCCNc1nc(Nc2cc(F)c(C(=O)N3CCOCC3)cc2OC)ncc1Br 169705112 MSQZASPWSZTZOB-UHFFFAOYSA-N 484.326 2.661 0 1 JFAF CCc1nc(COc2ccc3c(c2)CCn2c-3cc(OC[C@@H]3COc4ncccc4O3)nc2=O)no1 220155011 JDRIYOXUFOELEE-QGZVFWFLSA-N 489.488 2.605 0 1 JFAF COC(=O)N1CCC[C@H](N(C[C@H](O)Cn2c3ccccc3c3ccccc32)S(C)(=O)=O)C1 223905742 MUJVEDFKMKSWGF-ZWKOTPCHSA-N 459.568 2.648 0 1 JFAF CC1(C)O[C@@]2(C[C@@H]1[C@]1(C)C=CC(=O)O1)C[C@@]1(O)[C@@H](CC[C@]34C[C@]13[C@@H](O)O[C@H]4c1ccoc1)O2 238777063 RTHMXERROKRXAX-ARKANGDXSA-N 458.507 2.743 0 1 JFAF COc1ccccc1N1CCN(CCCN2C(=O)[C@@H]3[C@H]4C(C)=C[C@@](OC(C)=O)(C[C@@H]4C)[C@@H]3C2=O)CC1 261171302 SZYCTBFARGECPN-IAWBGXHCSA-N 495.620 2.726 0 1 JFAF CCOc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 299878467 JDDYBDKSLUFTCO-VPHKFGTKSA-N 464.566 2.980 0 1 JFAF CC(C)(C)OC(=O)N1CC2(CNC(=O)C[C@]23Oc2ccccc2C(=O)[C@H]3C(=O)c2ccco2)C1 587591492 FPEOHOOHMUBIBL-UQBPGWFLSA-N 466.490 2.850 0 1 JFAF CCC(=O)C[C@@]1(C2CC2)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21 963706695 XIGMUTLTJAXHQA-FXSPECFOSA-N 450.535 2.693 0 1 JFAF O=C(Nc1ccc2c(c1)OCO2)N1CCC(NS(=O)(=O)c2cccc3cnccc23)CC1 1857586167 HOBOBJFHBSMZIE-UHFFFAOYSA-N 454.508 2.938 0 1 JFAF CC1=C(CO)C(=O)O[C@H]([C@](C)(O)[C@@H]2CC[C@@]3(O)[C@@H]4CC=C5C[C@@H](O)CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 2356474439 RPUOZZLLWYFRDC-ZDHFMNMCSA-N 488.621 2.596 0 1 JFAF COC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)NCc4ccccc4)cc3C(=O)N2C)O1 95889308 XJNIXZUQUFHCMC-UZKOGDIHSA-N 467.522 2.952 0 3 JFAF Cc1cccc2c1NC(=O)[C@H](CC(C)C)N([C@@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)C2=O 786682 JOAWXBIUEUGYHU-NMVJMZGASA-N 496.652 2.977 0 1 JFAF COc1cc(Br)c([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCOCCO)cc1OC 4049184 CCFVWFSOCDYUMD-PZJWPPBQSA-N 493.354 2.683 0 1 JFAF COCCCN1C(=O)[C@H]2[C@H](C(=O)Nc3cc(C)cc(C)c3)[C@@H]3C=C[C@]2(O3)[C@H]1C(=O)NC1CCCCC1 15942173 RGXGKLJAESVPGG-WEQGDAHASA-N 495.620 2.878 0 1 JFAF CCCn1c(=O)c2[nH]c(-c3ccn(CC(=O)Nc4ccc(Cl)cc4)n3)nc2n(CCC)c1=O 29060587 WZMQQVLYFLAEQW-UHFFFAOYSA-N 469.933 2.862 0 1 JFAF O=C(CCC(=O)c1ccccc1O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCc1ccccc1 40848490 HNCVGLJEBYHFLG-QFIPXVFZSA-N 458.514 2.968 0 1 JFAF COc1ccc(S(=O)(=O)NC[C@H]2C[C@H]3CCN2C[C@@H]3CN2CCN(c3ccccc3)CC2)cc1 43527306 JKFLMMCKQCGHCC-AOHZBQACSA-N 484.666 2.506 0 1 JFAF biogenic Cc1ccc(-c2nc3ccc(OCCCN4CCOCC4)cc3c(=O)n2CC(=O)NCC2CC2)cc1 66066387 XNJBTVHXVHMAON-UHFFFAOYSA-N 490.604 2.999 0 1 JFAF NS(=O)(=O)c1cc2c(cc1Cl)[S@](c1ccc(Br)cc1)=NS2(=O)=O 73164203 SWJLBOMPQPZHSM-OAQYLSRUSA-N 455.764 2.672 0 1 JFAF CCCCC(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccccc2)nn3CC(=O)NC[C@@H]2CCCO2)C1 82201140 GCIQITVBCROQCH-IBGZPJMESA-N 491.592 2.762 0 1 JFAF CC(C)Oc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(OC3CCC3)O[C@H]2[C@@]1(C)F 95579588 HNYWGLAVVAHREI-MDALUCBDSA-N 457.399 2.914 0 1 JFAF Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C)O3)cc1 95826028 GJDDCVVUYDCWDJ-IECBHUPTSA-N 489.638 2.506 0 1 JFAF O=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@H]2[C@H](CO)O1)N1CCCCC1 95899823 FRTNEHYRALGGPK-PEHPGLIYSA-N 486.590 2.884 0 1 JFAF O=S(=O)(N[C@H]1CC[C@H](CCn2cc(-c3cccc(F)c3)nn2)O[C@@H]1CO)c1ccc(F)cc1 95904439 ARPSUKGVSUSPPN-KAGYGMCKSA-N 478.521 2.500 0 1 JFAF O=S(=O)(N[C@@H]1CC[C@@H](CCn2cc(-c3ccc(F)cc3)nn2)O[C@@H]1CO)c1ccccc1F 95905494 PJULHSGMQWRVAA-FBBABVLZSA-N 478.521 2.500 0 1 JFAF COCCCN1C[C@H](C)N(C(=O)N2Cc3c(NC(=O)c4ccccn4)n[nH]c3C2(C)C)C[C@H]1C 114188716 XFFTWBNNXJNZQG-SJORKVTESA-N 469.590 2.659 0 1 JFAF O=C(c1cc2cc(Nc3nccc(-c4cc(OCCCO)ccn4)n3)ccc2[nH]1)N1CCOCC1 144294016 OFHHVQHEIUHBGQ-UHFFFAOYSA-N 474.521 2.997 0 1 JFAF COc1ccccc1N1CCN([C@@H](C)CN2C(=O)[C@H]3[C@H](c4ccccc4N3C)N(C)C2=O)CC1 195101676 IBHOBZKHIRDAAI-GKVQRAMASA-N 463.582 2.659 0 1 JFAF O=C1C=CC[C@@H]([C@@H](O)[C@H](O[C@@H](c2ccccc2)[C@H](O)[C@H]2CC=CC(=O)O2)c2ccccc2)O1 238752931 FFAHIROHRBNAFE-ZJFNNMHGSA-N 450.487 2.951 0 1 JFAF Cc1nnc([C@@H]2CCCN(S(=O)(=O)C[C@H]3CC[C@H](N(C)c4ncnc5[nH]ccc45)CC3)C2)o1 261096434 FLSRHWGRIBBYJR-KZNAEPCWSA-N 473.603 2.854 0 1 JFAF N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2ccc(Cl)nc2[nH]1 587041163 WHJADFZQXVOOAA-OWCBBSPXSA-N 480.038 2.623 0 1 JFAF CCOc1cccc(-n2c(N)c(NC(=O)c3c(C)c(O)c(C)c4c3OC(C)(C)C4)c(=O)n(C)c2=O)c1 653801607 KXHXBSURYFKLEY-UHFFFAOYSA-N 494.548 2.805 0 1 JFAF CN(C)c1cccc([C@H]2c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)c1 963706632 WCGJFOFRBNFWGJ-SDHOMARFSA-N 459.546 2.956 0 1 JFAF CN1CCN(Cc2ccc(-c3cn4c5c3=CNC(=NCCCCCCC[C@@H](O)CCC4)N=5)cc2)CC1 1772574523 TUSFBIZKPNHLKT-RUZDIDTESA-N 490.696 2.715 0 1 JFAF COc1ccc(CN[C@H]2CCC[C@@H](C(=O)NCc3cc(F)cc(F)c3)CC(=O)N(C)C2)cn1 2356302580 ZIYYJNXEZRTRBT-NQIIRXRSSA-N 460.525 2.792 0 1 JFAF C[C@H](C(=O)NCc1ccccn1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3cncnc3)[C@H](C)[C@@H]2[C@@H]1O 2356318163 WJFHOTMPSYYAIQ-AAJCLJKYSA-N 465.598 2.746 0 1 JFAF CC1CCN(c2c(NCc3ccc(C(=O)NC[C@@H]4COc5ccccc5O4)cc3)c(=O)c2=O)CC1 20760844 HWRRMZOULQQOTA-HXUWFJFHSA-N 475.545 2.701 0 3 JFAF aggregator CC(C)Nc1nc(Cl)c(-c2cccc(C(=O)O)c2)n(CC(=O)NCc2ccc(C(=N)N)cc2)c1=O 13527110 DHQDQOMFUWGNEQ-UHFFFAOYSA-N 496.955 2.683 0 1 JFAF CC[C@@H]1CCCCN1CCNC(=O)c1ccc2c(=O)n(Cc3cccc(OC)c3)c(=O)[nH]c2c1 28640175 DLTSQCJXEGZZQM-HXUWFJFHSA-N 464.566 2.741 0 1 JFAF COC(=O)C1=CC[C@]23CC[C@H]([C@@]2(OC(C)=O)CC1)[C@@](C)(/C=C/C=C(\C)C(=O)N1CC1)OC3=O 28966504 BWWQQWJIRFVSPB-SWXRSRRDSA-N 457.523 2.628 0 1 JFAF COc1cc2c(c(OC)c1)[C@@H]1[C@H]3CCC[C@@H](C(=O)N1CC2)N3C(=O)C(=O)c1ccc(F)cc1 38210816 ROVSAJCLWMXFHU-DXIQSLLYSA-N 452.482 2.915 0 1 JFAF CCCc1ccc(-c2nnc(Cc3cc([C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)s2)cc1 45335685 HATHBWOHNGFQDL-DODNOZFWSA-N 491.009 2.917 0 1 JFAF Cc1nc(-c2ccc(CN3CCC(N(C)C(=O)Cc4ccc(-n5cnnn5)cc4)CC3)cc2)no1 84633337 XATVWHZPOVAVCL-UHFFFAOYSA-N 472.553 2.686 0 1 JFAF COc1cccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN[C@H](C)CO3)c1 95687456 JDYCGMUVHSNMEY-YGKZAACZSA-N 491.610 2.590 0 1 JFAF CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cccc(C)c3)ccc2OC[C@@H](C)NC[C@@H]1C 95687656 JVAILNWGWKBMPZ-IXFSTUDKSA-N 475.611 2.889 0 1 JFAF O=C(NCC1CC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]1N2Cc1cccnc1 95881601 PGXATXJTQODNDY-AFQFEXIYSA-N 488.563 2.739 0 1 JFAF CNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4cccc(F)c4)cc3C(=O)N2C)O1 95888621 JQIQBPQYHBYCGZ-CUWPLCDZSA-N 455.486 2.595 0 1 JFAF O=C(C[C@H]1C[C@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@H]2[C@@H](CO)O1)NCc1cccnc1 95900437 MRXIFVFTBXIAKP-DPQLKAKJSA-N 451.523 2.521 0 1 JFAF CCOc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCN(CCO)CC1 96910452 JFYPCCUGICRVGQ-UHFFFAOYSA-N 471.508 2.869 0 1 JFAF NC(=O)c1cccc([C@@H]2C[C@@H]3CC[C@H](C2)N3CCN(CC2CCC(F)(F)CC2)C(=O)[C@H](O)CO)c1 117287522 PLUNSTWBOLTPJZ-KAOXLYBCSA-N 493.595 2.503 0 1 JFAF COc1cc(CN(C)C)cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1 148837682 BOIQHTSBRSMNLF-UHFFFAOYSA-N 467.555 2.978 0 1 JFAF CCOc1ccc(Nc2nc(=O)n(C[C@@H](C)C(=O)O)c(=O)n2Cc2ccc(Cl)cc2)cc1 200524917 HOFKWBDEUZWDKO-CQSZACIVSA-N 458.902 2.970 0 1 JFAF COCCCOc1cc([C@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)cc(Br)c1OC 203692604 MGVZTCGGYHYAFX-IFXJQAMLSA-N 471.392 2.913 0 1 JFAF C[C@@H]1C[C@@]2(C)CC(=O)[C@H]1[C@H]1C(=O)N(CCCCN3CCN(Cc4ccccc4)CC3)C(=O)[C@@H]12 253665799 HPEQTWUGEGMZOI-GUDIYSKTSA-N 451.611 2.821 0 1 JFAF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cccc(S(N)(=O)=O)c2[nH]1 586938696 XQVJZPQZAAFDEI-OAHLLOKOSA-N 468.626 2.600 0 1 JFAF O=C(c1ccc2nc(-c3cc4ccc(Br)cn4c3)[nH]c2c1)N1CCN(CCO)CC1 587006839 TUAAQGHTLJTWPW-UHFFFAOYSA-N 468.355 2.995 0 1 JFAF CN(C)S(=O)(=O)c1ccc2nc(Cn3nnc(-c4ccc(C(F)(F)F)cc4)n3)[nH]c2c1 587114383 SAOHOUKOWUGSKF-UHFFFAOYSA-N 451.434 2.534 0 1 JFAF CN(C[C@@H]1NC(=O)[C@@H]2CCCC[C@H]2N1)[C@@H]1CC(=O)N(c2ccc(Cl)c(C(F)(F)F)c2)C1=O 618013124 ISUMOGCKGIXMLC-YYQUZTFQSA-N 472.895 2.527 0 1 JFAF Cc1cc(NC(=O)[C@H]2N(C)S(=O)(=O)c3ccccc3[C@@]23NCCc2c3sc(C)c2C)no1 963019356 GQNTVVAFOMNGEF-DENIHFKCSA-N 472.592 2.692 0 1 JFAF O=C(NCc1ccc([S@](=O)C2CCN(CC(F)(F)F)CC2)cn1)c1ccc2nccn2c1 1772583201 TZJFXIFKFUJSFC-JGCGQSQUSA-N 465.501 2.794 0 1 JFAF C=C[C@](C)(O)CC[C@H](O)[C@](C)(O)C(=O)OCC(C)(C)CC1=C(O)C(=O)c2ccccc2C1=O 14454983 APQILVUKFNLFHA-WDNCENIBSA-N 460.523 2.666 0 1 JFAF biogenic CC(C)c1c(C(=O)N2CCCCC2)nn(-c2ccc(F)cc2)c1OC[C@@H](O)C[C@@H](O)CC(=O)O 14967992 AMPPAPYNHBKNHM-MOPGFXCFSA-N 477.533 2.726 0 1 JFAF CSc1ncccc1C(=O)N[C@H]1CCN2C(=O)c3cc(Br)ccc3NC(=O)[C@H]2C1 25204382 NCLNQQMFDHMVEL-BLLLJJGKSA-N 475.368 2.921 0 1 JFAF biogenic CNC(=O)c1ccc(Oc2ccc(S(=O)(=O)N3Cc4ccccc4C[C@H]3C(=O)C(=O)O)cc2)cc1 27519642 DNFKKMGBEKWECE-QFIPXVFZSA-N 494.525 2.608 0 1 JFAF C[C@H]1CCCCN1CCNC(=O)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=O)[nH]c2c1 28642690 FXRGLPUKLPILJM-INIZCTEOSA-N 454.958 2.996 0 1 JFAF O=C(NC[C@H]1CN(c2ccc3c(c2)CCCc2c(-c4ccno4)n[nH]c2-3)C(=O)O1)c1ccno1 28949358 CMDQUAIMZUMSDZ-HNNXBMFYSA-N 460.450 2.964 0 1 JFAF CN1C(=O)[C@H](Cc2ccc(C(=N)N)cc2)Oc2cc(N(Cc3ccccc3)C(=O)CC(=O)O)ccc21 40874770 SPHKWDWCPZGHQQ-QHCPKHFHSA-N 486.528 2.945 0 1 JFAF COc1ccc([C@@H]2CC(c3ccc(OC)c(OC)c3)=NN2C(=O)[C@H](C)O[N+](=O)[O-])c(OC)c1 43072176 JYOBIRIUTPOQRP-UGSOOPFHSA-N 459.455 2.996 0 1 JFAF COc1cc2nc(N(C)CCN(C)C(=O)c3cnccn3)nc(NCc3ccco3)c2cc1OC 82118158 HPEIYBWAZHQGRO-UHFFFAOYSA-N 477.525 2.851 0 1 JFAF CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1C(C)C 82236171 XESMPZZOVNJXBG-PKTZIBPZSA-N 472.630 2.667 0 1 JFAF CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(C(=O)Cc2cccnc2)C[C@H]1C 95680954 NWWOVMXOWDCFAU-GGUMNFRJSA-N 482.581 2.615 0 1 JFAF CCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@@H]1C 95688869 RPMIXOPEMBQBTD-WWMYMODYSA-N 462.591 2.959 0 1 JFAF O=C(Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCOCC3)O[C@H](CO)[C@H]1O2)Nc1ccccc1F 95902046 RREKHFLFIWGNNG-MJHBTERZSA-N 485.512 2.713 0 1 JFAF O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(c2cnccn2)CC1 95920803 BNGHGURIVRPDJB-UHFFFAOYSA-N 474.546 2.788 0 1 JFAF in-vitro O=c1ccn(CCCS(=O)(=O)C[C@@H](c2ccccc2)c2cccc(OCC3CC3)c2)c(=O)[nH]1 96172755 CMIVWVQFEPCWQG-QHCPKHFHSA-N 468.575 2.962 0 1 JFAF COc1cc(C(=O)C(=O)N2[C@H]3CCC[C@H]2[C@H]2c4cc(F)ccc4CCN2C3=O)cc(OC)c1OC 100405852 LBLTWQAWIYVBFM-CNNODRBYSA-N 482.508 2.924 0 1 JFAF Cn1cc(-c2cc(NS(C)(=O)=O)ccc2Oc2ccccc2)c2cc(C(N)=O)[nH]c2c1=O 146780395 UXNPIJWXHLLNAH-UHFFFAOYSA-N 452.492 2.796 0 1 JFAF Cn1cccc1C(=O)N1CCN(C(=N)Nc2ccc(N3CCC(CCn4cncn4)CC3)cc2)CC1 169708438 ZOZUGQNXLOUPOX-UHFFFAOYSA-N 489.628 2.728 0 1 JFAF Cc1ccc(-n2nc(C3CN(Cc4cn[nH]c4)C3)cc2NC(=O)c2cnn3cccnc23)cc1 204778773 QOHODXPYPIPBNI-UHFFFAOYSA-N 453.510 2.798 0 1 JFAF C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5ccnc(N)c5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1 587177267 SQISLTIWVGWCSL-PHIMTYICSA-N 480.523 2.904 0 1 JFAF CCCc1c(O)ccc2c1O[C@](C[C@H]1NCCC[C@H]1O)(Cn1cnc3ccccc3c1=O)CC2=O 587488184 YQKYGOXBJDKYCY-CIXCFARBSA-N 477.561 2.962 0 1 JFAF COC(=O)[C@]1(CN2C(=O)c3ccccc3C2=O)N[C@@H](C)Cc2ccc(F)c(Br)c21 587763208 XQLSQGRCBOENSO-WIUDPPPLSA-N 461.287 2.787 0 1 JFAF CC1(C(=O)O)CC(=O)C([C@@]2(C)N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)C(=O)C1 963171833 CBVBOBWSXLUDSO-YVQRMOBCSA-N 461.820 2.812 0 1 JFAF CCOC(=O)c1cc2c([nH]c3ccccc32)c([C@@H](c2nnnn2C(C)(C)C)N2CCN(C)CC2)n1 1857591749 FOIPHCLUBLLQDL-QFIPXVFZSA-N 476.585 2.971 0 1 JFAF CC(=O)OC[C@]1(C)[C@H](OC(C)=O)CC[C@]2(C)[C@@H]1[C@H](OC(C)=O)C(=O)[C@H](C)[C@]21CC[C@@](C)(CCO)O1 2356428906 BTOUAJKAVXLICM-CWOGGLFISA-N 496.597 2.745 0 1 JFAF CC(C)OC(=O)N1CCC(Oc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2)CC1 6744262 WMCWRFZUFUHFRB-UHFFFAOYSA-N 459.528 2.607 0 1 JFAF CC[C@@H](C)[C@H]1Oc2ccc(cc2)/C=C\NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]1NC(=O)[C@@H]1CCCN1C 13384302 HURFCPCPTXOVJN-SWIYWQPBSA-N 484.641 2.691 0 1 JFAF in-man COC1=C2C(=C[C@@H](OC)[C@@H]1OC)CC[C@H](NC(=O)C(F)(F)F)c1cc(=O)c(OC)ccc12 27711402 HELYZYVXRIDSBU-YJLNNSPDSA-N 455.429 2.896 0 1 JFAF CCCn1c(=O)c2[nH]c(-c3cc(OCC(=O)c4ccc(C)cc4)n(C)n3)nc2n(CCC)c1=O 28567637 CKRYGEIVCKCOFJ-UHFFFAOYSA-N 464.526 2.677 0 1 JFAF Nc1cc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCNCC4)c(Cl)c32)c(F)cc1F 29557365 VXHULUWRKUZHFN-UHFFFAOYSA-N 452.820 2.751 0 1 JFAF O=C(O)[C@H]1O[C@@H](N(C(=O)Nc2ccc(Cl)cc2)c2ccc(Cl)c(Cl)c2)[C@H](O)[C@@H](O)[C@@H]1O 34065180 IWDQKYQKASVMAH-ZOFXXKQRSA-N 491.711 2.578 0 1 JFAF C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)[P@@](=O)(O)O[C@@H](Cc1ccccc1)C(=O)O 39313129 UPJNMOBJDSFRTI-FCEWJHQRSA-N 478.438 2.661 0 1 JFAF in-vivo COC[C@@H](O)Cn1cc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)cn1 40425090 DDNDFDDGMCJGHM-INIZCTEOSA-N 469.567 2.609 0 1 JFAF Cc1ccc(N(C)c2cc(NCc3ccco3)c(S(=O)(=O)O)cc2S(N)(=O)=O)cc1 40822896 MSTRYTLYSPPTFO-UHFFFAOYSA-N 451.526 2.862 0 1 JFAF CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NC[C@@H](C)O 82220929 ZDFDVWFWMISOMW-OISXUXBPSA-N 482.577 2.790 0 1 JFAF O=C(NCCCN1CCCC1=O)c1cnc(NCCc2ccncc2)nc1NC1CCCC1 95596085 GAAYKHMHVHFOKV-UHFFFAOYSA-N 451.575 2.623 0 1 JFAF in-vitro CCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@H]1C 95690682 MDHLDPDUZLKUJE-PNCHPQGNSA-N 489.613 2.794 0 1 JFAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc1ccccn1)[C@H](C)CO2 95693368 FQDNKYOBJJPTQR-XLNZFTOWSA-N 484.597 2.673 0 1 JFAF CN1C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2OC[C@H]2O[C@H](CC(=O)O)CC[C@H]21 95892412 NXHBPRWIGXRTJO-QKYXUNIQSA-N 494.953 2.996 0 1 JFAF COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N[C@H](C)c3ccccc3)O[C@H](CO)[C@@H]1O2 95902075 ALLGXHRZPBERLG-ICPKNLHRSA-N 454.523 2.533 0 1 JFAF Cc1ccc(S(=O)(=O)NCC[C@@H]2CC[C@@H](NC(=O)Nc3ccccc3F)[C@@H](CO)O2)cc1 95905737 KOOQVDHPRMSONO-ZLGUVYLKSA-N 465.547 2.533 0 1 JFAF CC(C)(C(=O)N[C@H]1[C@H]2CCC[C@@H]1C[C@@H](C(N)=O)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 100065726 SXGLAMMLCWTPKO-CHINLQBDSA-N 481.563 2.797 0 1 JFAF C[C@@H](NC(=O)Nc1cc2[nH]nc(-c3cnc(N(C)S(C)(=O)=O)nc3)c2cn1)c1ccccc1 261144493 NPQPKCBKJWIYEH-CYBMUJFWSA-N 466.527 2.693 0 1 JFAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)[C@H](C)CC)N(C(=O)c2cc(OC)ccc2OC)C1 299875126 CNJRKAMWBDQZLR-FRTACKCFSA-N 450.576 2.627 0 1 JFAF COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(F)cc(Br)c3[nH]2)[C@H](C)O)cc1 586935731 GGIIMRYFKSBNLI-VFZGTOFNSA-N 458.309 2.874 0 1 JFAF Cc1ccc2nc(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)[nH]c2n1 587138902 AZIJMWUKGDQHRS-UHFFFAOYSA-N 455.309 2.856 0 1 JFAF CCOC(=O)C1=C[C@H]([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)C(=O)N(C)C1=N 587760756 QKXBCGGJKQRBLC-QZHJKPJSSA-N 452.324 2.893 0 1 JFAF CS(=O)(=O)C[C@]1(c2ccc(S(C)(=O)=O)cc2)NC2(CC2)Cc2ccc(Br)cc21 961617818 WLBQJMKLMXVAPC-HXUWFJFHSA-N 484.437 2.819 0 1 JFAF O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2[C@H](c2c[nH]c3ncccc23)N1 963667309 MXYDULHPXGURFD-RJGXRXQPSA-N 456.502 2.684 0 1 JFAF O=C(CCNCCN1CCCCC1=O)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2 1857578910 MIZVKOJMVQPDCI-UHFFFAOYSA-N 484.651 2.996 0 1 JFAF NS(=O)(=O)c1ccc(-n2nc(C(=O)N3CCOCC3)cc2-c2ccc(C(F)(F)F)cc2)cc1 1857596003 HMCJXPDQJJUVQA-UHFFFAOYSA-N 480.468 2.678 0 1 JFAF Cc1ccc(Nc2nccc(N(C)c3ccc4c(C=O)n(C)nc4c3)n2)cc1S(N)(=O)=O 1857643896 FXNLQNUODPYDDR-UHFFFAOYSA-N 451.512 2.643 0 1 JFAF CCC[C@H](C(=O)NCCC(C)C)N(Cc1ccc(OC)cc1)C(=O)c1snc(C(N)=O)c1N 6501463 FRSWRIQLOMHVPB-QGZVFWFLSA-N 475.615 2.806 0 3 JFAF Cc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC(=O)N4)CC2)cc1 6577782 LFIRRWYDSPDMLT-UHFFFAOYSA-N 455.580 2.639 0 3 JFAF COc1ccc(OC)c(S(=O)(=O)N2CCCC[C@H]2C(=O)N2CCN(c3ccccc3C)CC2)c1 206494437 YCFSCYPRYQPOFS-QFIPXVFZSA-N 487.622 2.904 0 3 JFAF COc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCCN2CCOCC2)c(OC)c1 4310277 BYPWZFSNTOTIPL-FYYLOGMGSA-N 473.957 2.897 0 1 JFAF O=C(O)CCCN1C(=O)[C@H]2[C@@H](C1=O)[C@H]1C[C@@H]2[C@H]2Sc3[nH]c(=O)sc3[C@H](c3ccccc3)[C@H]12 12080406 RWVOQWRAWNRIMW-NMJSZNOUSA-N 470.572 2.775 0 1 JFAF N=C(N)c1csc(CNC(=O)CN2C(=O)c3ccccc3[C@H](CC(=O)O)c3ccccc32)c1 13437661 MNPNRYITYYJGQL-IBGZPJMESA-N 462.531 2.915 0 1 JFAF COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2c2cncnc2)C(=O)O)cc1 13445612 VVKWSNOGZODKEQ-SFTDATJTSA-N 476.533 2.942 0 1 JFAF N=C(N)c1ccc2[nH]c(C(=O)N[C@H](CC(=O)N[C@@H](CC(=O)O)c3ccccc3)C(F)(F)F)cc2c1 13776115 RQNSBAFXUJFUFE-FUHWJXTLSA-N 489.454 2.835 0 1 JFAF COc1cccc(-n2c(=O)n(Cc3ccccc3Cl)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F 28107117 WETZOXYBXSFOAO-IBGZPJMESA-N 496.926 2.710 0 1 JFAF COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCCCN4CCCC[C@@H]4C)ccc3c2=O)cc1 28641505 UEBVZMGFLATZNS-SFHVURJKSA-N 464.566 2.741 0 1 JFAF COc1cnc(-c2cncs2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12 33819958 GJOQAQJAQZQRGL-UHFFFAOYSA-N 475.530 2.862 0 1 JFAF CN(Cc1ccc(C(N)=O)cc1)C(=O)CNC(=O)c1nc2ccccc2n1Cc1ccccc1 40936944 YUELRGJVGWBTOM-UHFFFAOYSA-N 455.518 2.572 0 1 JFAF NCCCC[C@H](N)C(=O)Oc1ccc(Oc2ccc(S(=O)(=O)C[C@@H]3CS3)cc2)cc1 72123486 WGGXVMAXDWYTHX-ICSRJNTNSA-N 450.582 2.730 0 1 JFAF CCCC(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccco2)nn3CC(=O)NCc2ccccc2)C1 82201483 AQGSBXATGTUWGV-UHFFFAOYSA-N 473.533 2.986 0 1 JFAF COc1ccc(-c2ccc3c(c2)O[C@H](CN(C)C(C)=O)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 95708591 YVHLBRHYQCCGNE-HKARXFIJSA-N 476.595 2.609 0 1 JFAF CNC[C@H]1Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C 95754998 BHWQBEHNPRITAQ-PONJGIIJSA-N 496.029 2.509 0 1 JFAF Cc1ccc(S(=O)(=O)N[C@@H]2C=C[C@H](CC(=O)NCc3ccc(Cl)c(Cl)c3)O[C@H]2CO)cc1 95906060 VYXLFPBJZRLFMI-HBGVWJBISA-N 499.416 2.971 0 1 JFAF CCCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3cccc(OC)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 102977402 ZDOUKWULYSCXNZ-KAWFJRQCSA-N 467.566 2.643 0 1 JFAF O=C1C(=O)N(CN2CCOCC2)[C@@H](c2ccc(Br)cc2)[C@H]1C(=O)c1ccccc1 105923616 MGUCWTPCCYOFBH-OALUTQOASA-N 457.324 2.690 0 1 JFAF CN1CCC[C@@](Cc2ccccc2)(c2cccc(OCCNS(=O)(=O)c3cn(C)cn3)c2)C1 114735280 REUMXPBOWOBHQD-VWLOTQADSA-N 468.623 2.984 0 1 JFAF COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(NC(C)(C)CO)nc3n2)cc1CO 138841119 KCQLVUNSKNRLNM-HNNXBMFYSA-N 453.543 2.601 0 1 JFAF NC(=O)n1cc(NC(=O)N2C[C@@H](N)C[C@H]2C(=O)NCc2cccc3ccccc23)c2ccccc21 143826734 KVROGKRTLBXCFG-MBSDFSHPSA-N 470.533 2.971 0 1 JFAF CN1C[C@@]23C[C@@H]4C[C@@H](O[C@@]4(C)C2)[C@@H]3[C@](C)(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)C1=O 169290950 IHCVVYRTFXUJSP-IZBZBCQISA-N 458.511 2.567 0 1 JFAF NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCCCCN1CCN(c2noc3ccccc23)CC1 169310392 PGRHLRBPVWOOBA-QHCPKHFHSA-N 475.593 2.949 0 1 JFAF NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)c1cc([C@H](O)c2cccnc2)c[nH]1 209408159 KGBVYPHCNLALBH-FCHUYYIVSA-N 467.957 2.525 0 1 JFAF CN(C)[C@H]1CN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cncnc2)C[C@@H]1O 224439315 CTKZIXPZWJQMFC-PMACEKPBSA-N 488.470 2.801 0 1 JFAF CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(Cl)ncc2[nH]1 586936964 PCBHGGUUDVROSD-LBPRGKRZSA-N 463.368 2.719 0 1 JFAF COc1cc(OC)c2[nH]c([C@@H]3CCCN3C(=O)CNS(=O)(=O)c3ccc(C)cc3)nc2c1 586940127 JTBFXCRRKXPHRC-SFHVURJKSA-N 458.540 2.531 0 1 JFAF C[C@@]1(CCN2CCCCC2)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21 963705271 QOTMSJCHIRKFSD-DPZBCOQUSA-N 465.594 2.810 0 1 JFAF O=C(O)C[C@H]1CCN(C(=O)Cc2ccccc2)C[C@H]1CCN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 2356315545 JHWGZDACLDXELJ-YCAMKHIRSA-N 477.605 2.840 0 1 JFAF CO[C@]12C[C@@H]3[C@H](CC[C@]4(O)C(C)(C)C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]34C)[C@H](C)C1=CC(=O)O2 2356407327 AZUNDECEAGJFGI-QCFPGUJSSA-N 464.555 2.909 0 1 JFAF C[C@]12CC[C@@H](O)[C@](C)(CO)[C@@H]1Cc1sc(=Nc3cccnc3)[nH]c1[C@H]2CC(=O)NC1CC1 2356558276 RTUUCBWLVBBIHW-GFLMMWILSA-N 456.612 2.788 0 1 JFAF CC=C(C)C(=O)O[C@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)O[C@]1(C)CCC1=CN[C](N)C=C1 2356871661 DISWCXRMGZNKIP-HFZDXXHNSA-N 481.525 2.834 0 1 JFAF O=C(C[C@H]1C(=O)NCCN1Cc1cccc(Oc2ccccc2)c1)NCCc1cscn1 12111734 MMIFDIRUASRLFS-QFIPXVFZSA-N 450.564 2.985 0 3 JFAF Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3Br)C2=O)cc1 61944760 JKEDRNRFZKNPIC-UHFFFAOYSA-N 459.343 2.573 0 3 JFAF O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)COc4ccccc4)CC3)c(F)cc2c1=O 13179369 LBNHIOHSFNGYNA-UHFFFAOYSA-N 465.481 2.901 0 1 JFAF COCCNC(=O)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(C)C 15970226 HKUFPGQNVOMVRJ-WMTXJRDZSA-N 474.561 2.541 0 1 JFAF biogenic CCN1CCN(C(=O)[C@@H]2CCCN(C(=O)c3cnn(-c4ccccc4)c3-n3cccc3)C2)CC1 20416081 YXIPRCITKLCLSW-OAQYLSRUSA-N 460.582 2.679 0 1 JFAF N=C1N(C2CCCCC2)CCN1S(=O)(=O)c1ccc(CCNC(=O)[C@H](N)c2ccccc2)cc1 28118301 WRSODZVLMZXXCP-HSZRJFAPSA-N 483.638 2.619 0 1 JFAF OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCOC4CCCC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O 59051563 WQHQGECQHKTVOS-RTJMFUJLSA-N 492.996 2.784 0 1 JFAF O=C(N[C@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC1=O)c1csc(-c2ccccc2)n1 82068937 IAPNKCLYPVBRJV-VQTJNVASSA-N 462.575 2.936 0 1 JFAF COc1cc2nc(N(C)C[C@H](O)c3ccccc3)nc(NCCCN3CCOCC3)c2cc1OC 82125132 MOUJOAKUXSXMAF-QFIPXVFZSA-N 481.597 2.951 0 1 JFAF O=C(CCN1CCCCC1)N[C@H]1CC[C@H](CC(=O)N2CCC(Cc3ccccc3)CC2)O[C@@H]1CO 95677316 HBACCIGQRKGJSE-UODIDJSMSA-N 485.669 2.759 0 1 JFAF CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2OC[C@H](C)NC[C@H]1C 95688875 CPSLRTTUHRJLDR-STSQHVNTSA-N 475.611 2.889 0 1 JFAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)CC)[C@@H](C)CO2 95690755 WKMZWDZZZDEYCM-LLGFUMIMSA-N 462.591 2.961 0 1 JFAF CCCC(=O)N1CC2(C1)CN(C(=O)Cc1ccccn1)[C@H](CO)c1[nH]c3cc(OC)ccc3c12 95868695 BKHHYQOOJNZVGG-OAQYLSRUSA-N 462.550 2.570 0 1 JFAF COc1ccccc1-c1ccc([C@@H]2[C@@H](CO)N3CCCCN(S(=O)(=O)c4cn(C)cn4)C[C@@H]23)cc1 95875498 XIXVZTFHSGDYSJ-ZEVJAHDQSA-N 496.633 2.709 0 1 JFAF CN1C(=O)c2cc(NC(=O)c3ccc4c(c3)OCO4)ccc2OC[C@H]2O[C@@H](CC(=O)O)CC[C@@H]21 95891881 JQKNTGINOKOBKT-LDBYXDLTSA-N 468.462 2.523 0 1 JFAF Cc1nn(-c2ccccc2)c(O)c1[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccccc1 104098649 CAZCRJLFFCKINR-JOCHJYFZSA-N 483.406 2.526 0 1 JFAF CN1CCN(c2ccc(NCCNc3ccc([N+](=O)[O-])c(N)n3)nc2-c2ccc(F)cc2F)C(=O)C1 143139075 CULKRQZRQCZRFN-UHFFFAOYSA-N 498.494 2.715 0 1 JFAF CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cnc(C)cc12 143887214 HJMLXURPFLWZSL-QAPCUYQASA-N 489.910 2.990 0 1 JFAF CC(C)CN(Cc1ccc(N2CCN(C(=O)C3COC3)CC2)cc1)S(=O)(=O)Cc1ccccc1 147288232 XEAZSYQXEZWVMJ-UHFFFAOYSA-N 485.650 2.970 0 1 JFAF COc1cc(/C=C/C(=O)NCCCCN(CCCN)C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O 206055852 KVWGMVKLGMSMQY-QHKWOANTSA-N 497.592 2.915 0 1 JFAF CC(C)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)N1CC[C@@H](C(=O)O)C1 210443947 XAKJOMCOYRMPIW-CYBMUJFWSA-N 461.515 2.892 0 1 JFAF CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@]2(C)[C@@H]([C@@H](C)O)CC[C@]2(O)[C@@H]2CC=C3C[C@@H](O)CC[C@]3(C)[C@H]12 255204620 CWEANCOHUGXOCA-UHCLYFRDSA-N 450.572 2.505 0 1 JFAF CN(C)c1ccc(C2=NO[C@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@@H]2C(=O)N[C@H]2CCCC[C@@H]2O)cc1 299882313 PLQVJZJUBMFOHK-XZGZTLBWSA-N 496.520 2.901 0 1 JFAF O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3ccc(CO)cc3[nH]2)c1 586944121 LEMXTLKJJUFEGP-UHFFFAOYSA-N 462.959 2.666 0 1 JFAF Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2cc(I)cnc2[nH]1 586946181 OFZFPBORLGQUEP-ZDUSSCGKSA-N 498.346 2.995 0 1 JFAF C[C@]1(c2ccc(-n3ccnn3)cc2)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1 963688114 QYTXSIBEHWRRLR-VBOOUTDYSA-N 497.555 2.644 0 1 JFAF Cc1nc2c(OCc3c(F)cccc3F)cccn2c1C(=O)N[C@@H](CO)c1nnn(C(C)C)n1 1772611492 ZZWBNVHEWYEZQC-KRWDZBQOSA-N 471.468 2.531 0 1 JFAF C=CC(=O)N1CC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(OCc5ccccn5)cc4)nn32)C1 1772651398 JQYQUZASBZUOPO-FQEVSTJZSA-N 458.522 2.624 0 1 JFAF CN1CC[C@H](CNC(=O)c2nn(C)cc2NC(=O)c2cccc(-c3ccnc(NCC4CC4)c3)n2)C1 1857571414 CBTKTWWAATUWBH-GOSISDBHSA-N 488.596 2.633 0 1 JFAF CCCCCOC(=O)[C@H](CC(C)C)N[P@]1(=O)CO[C@@H](Cn2cnc3c(N)ncnc32)CO1 1857766357 IQDYQICAUZXFMM-QYCFERPMSA-N 468.495 2.712 0 1 JFAF Cc1nsc(N2C[C@@H]3CC[C@H](C2)[C@H]3N=c2nc3c(O[C@@H](C)C(F)(F)F)cccn3[nH]2)n1 1911585539 CRERSSWCJYYZDA-DNVSUFBTSA-N 453.494 2.968 0 1 JFAF CN1[C@H]2CCN(Cc3ccc(C(F)(F)F)cc3)[C@H]2C(=O)NC[C@H]1CCC(=O)NCc1ccco1 2356866283 WEQGKLXATYWYTN-KAGYGMCKSA-N 478.515 2.768 0 1 JFAF CN1C(=O)C(C)(C)c2cc(S(=O)(=O)N3CCC[C@H]3C(=O)NCc3ccc(F)cc3)ccc21 15879084 BDDMDSSNOFGRKS-FQEVSTJZSA-N 459.543 2.549 0 3 JFAF O=C([C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCCC2)c1)N1CCCCCC1 13528058 FWLSKPGEQDJXHS-ZEQRLZLVSA-N 494.636 2.921 0 1 JFAF CN1CCN(CCN2C(=O)c3ccccc3Sc3cc(Cl)ccc3S2(=O)=O)CC1 19360743 NCLPMSNTYHHNDL-UHFFFAOYSA-N 452.001 2.883 0 1 JFAF CC(=O)N1CCC(N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NC(=O)NC3CCCCC3)c2=O)CC1 25409890 NRMDXIDAEONOGE-MOPGFXCFSA-N 455.603 2.733 0 1 JFAF biogenic COc1c(Cl)cc(F)cc1C[C@@H]1CNC(=O)CN(S(=O)(=O)c2ccc(Cl)cc2)C1=O 28894449 PNLZTVHNBZIXJW-GFCCVEGCSA-N 475.325 2.647 0 1 JFAF CC(=O)NC[C@H]1CN(c2cc(F)c3c(c2)CCCc2c(-c4cc(C)n(C)n4)n[nH]c2-3)C(=O)O1 28949274 KSQBIEYPOBUMME-INIZCTEOSA-N 452.490 2.875 0 1 JFAF CN1CCCN(c2nc(-c3nnc(Cc4ccc(F)cc4)o3)c(O)c3ncccc23)S1(=O)=O 40379179 UBBWGDOISNLCQW-UHFFFAOYSA-N 470.486 2.502 0 1 JFAF CCN1CCC[C@@H](n2cc(S(=O)(=O)C3=[N+]4C=CS[C@@H]4N[C-]3Cl)c3cccnc32)C1 55869822 HNXCSVZLBCMJNS-BFUOFWGJSA-N 452.005 2.711 0 1 JFAF COc1ccc(CCCC(=O)N2C[C@@H](OCc3ccccc3)C[C@H]2C(=O)NC[C@H](C)O)cc1OC 82218516 VFFYHYPTJZRDMI-VJBMBRPKSA-N 484.593 2.710 0 1 JFAF CC1(C)S[C@@H]2[C@H](NC(=O)c3ccc(C(=O)c4ccccc4Cl)cc3)C(=O)N2[C@H]1C(=O)O 84619311 HJBHDZDJGYRAEG-OXFYSEKESA-N 458.923 2.816 0 1 JFAF NC(=O)NCCCOc1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1 84654962 XTNCVSRPUAXOII-INIZCTEOSA-N 454.310 2.856 0 1 JFAF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)c1nccs1 84757523 CWFAGPIMNCGVBI-MUGJNUQGSA-N 488.610 2.529 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2C1=O 95861550 UMGWAKLEIJOCML-SYJLOODJSA-N 484.553 2.841 0 1 JFAF CO[C@@H](CN(C)C(=O)C1CCOCC1)[C@@H](C)CN(C(=O)Nc1ccc(F)cc1)[C@H](C)CO 95899164 OIIKGOKDOCINHJ-FVJLSDCUSA-N 453.555 2.577 0 1 JFAF C[C@@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(C(=O)N2CCNCC2)c1-c1ccccn1 143325767 BUFXCNVHSXFTPL-OAHLLOKOSA-N 497.538 2.898 0 1 JFAF CCOC(=O)[C@@H]1[C@@H](c2cccs2)N(N=O)[C@@H](c2cccs2)[C@@H](C(=O)OCC)S1(=O)=O 169306014 OZXTWCVYNXZVHG-FZKCQIBNSA-N 472.566 2.867 0 1 JFAF Cc1cc(C)c(CNC(=O)c2cc(Br)nc3c2cnn3C2CCOCC2)c(=O)[nH]1 216237274 JOSDKXHHBIVBSD-UHFFFAOYSA-N 460.332 2.780 0 1 JFAF COc1ccc(NS(=O)(=O)c2ccc3nc(CSc4nc(O)cc(O)n4)[nH]c3c2)cc1 586966963 QJOYWIODTDXNKJ-UHFFFAOYSA-N 459.509 2.866 0 1 JFAF Cn1nnc([C@@H]2c3ccncc3C[C@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)n1 962567117 CGVWAGWOLMEFLO-PKTZIBPZSA-N 482.500 2.955 0 1 JFAF O=S(=O)(Nc1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl)c1cccc(F)c1 1772614076 BTEABDJFOUPBAQ-UHFFFAOYSA-N 469.343 2.954 0 1 JFAF CCOC(=O)[C@H]1CCc2c(sc(NC(=O)c3ccc(CN4CCOCC4)cc3)c2C(N)=O)C1 1772632764 HMWWISUHIQOXJZ-KRWDZBQOSA-N 471.579 2.600 0 1 JFAF NC(=O)c1cccc([C@@H]2C[C@@H]3CC[C@H](C2)N3CCN(CC2CCCCC2)C(=O)Cc2nn[nH]n2)c1 1857560022 HNHKFDUWJZKHPK-NUNAXRQHSA-N 479.629 2.661 0 1 JFAF CN1CCN(Cc2cccc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)CC1 1857569066 ABQTXDWCWPPJIW-UHFFFAOYSA-N 472.597 2.941 0 1 JFAF COc1ccc(C(=O)N2CC[C@@H](CC(=O)O)[C@H](CCN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C2)cc1 2356428515 OBWQZBHZTXULDO-PNJWGLBASA-N 493.604 2.919 0 1 JFAF C[C@H](NC(=O)CC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O)C(=O)O 2356810638 AZWGEBXBDOIOHW-PSXTYZAPSA-N 479.658 2.953 0 1 JFAF Cc1cc(C)c2c(=O)n(CC(=O)NCCCN3CCN(c4ccccc4F)CC3)sc2n1 6577369 PKLLVJDRYNEZSO-UHFFFAOYSA-N 457.575 2.542 0 3 JFAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(S(C)(=O)=O)CC31CCN(C(=O)C2CCCC2)CC1 95867838 UBJYUKMAXHHYHD-OAQYLSRUSA-N 489.638 2.546 0 3 JFAF COc1ccc([C@@H]2[C@@H](C(=O)NC[C@@H]3CCCO3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1 20112891 YECQLQHUZFOFMZ-PDIWNELESA-N 454.523 2.918 0 1 JFAF NS(=O)(=O)Nc1ccc(NC(=O)/C=C2\C[C@H](C(=O)O)Nc3cc(Cl)cc(Cl)c32)cc1 40488790 RYCKGFRABRDMFC-RZIFZGNASA-N 471.322 2.900 0 1 JFAF COc1ccccc1N1CCN(C[C@H]2CO[C@](CN3CCCC3=O)(c3ccccc3)O2)CC1 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JFAF CC(=O)N(C)C[C@H]1Oc2cc(-c3ccc(C)cc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C 95708255 NBOZAYCFOMIYAT-PMAPCBKXSA-N 460.596 2.909 0 1 JFAF CNC[C@@H]1Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2CC(=O)N([C@H](C)CO)C[C@H]1C 95832552 BHWQBEHNPRITAQ-MCFFVMPBSA-N 496.029 2.509 0 1 JFAF O=C(O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]2N1Cc1ccc2c(c1)OCO2 95880190 DAYCRNICDDTODL-TWXAQOBRSA-N 464.518 2.783 0 1 JFAF OCC1CCN(c2ncc(Br)c(OC3CN(c4cnc5ccccc5n4)C3)n2)CC1 96168733 IJFWLKYIPJVFDO-UHFFFAOYSA-N 471.359 2.659 0 1 JFAF CC(=O)N1C[C@H](S(=O)(=O)c2ccccc2)C[C@H]1C(=O)N[C@@H](C(=O)c1nc2ccccc2o1)C(C)C 96908189 CONWEPBFAFVJRF-KAGYGMCKSA-N 497.573 2.615 0 1 JFAF CNC(=O)c1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1OC 113729726 XKJHKNUPANXIAI-IRXDYDNUSA-N 492.580 2.510 0 1 JFAF CCOC(=O)[C@@H](CCc1ccccc1)[S@](=O)[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@H]21 169726719 UOQBBOUITFIGTK-OGLLNRKKSA-N 463.596 2.932 0 1 JFAF Cc1c(C(=O)N2CCC[C@H]3[C@H]2CCCN3C(=O)OC(C)(C)C)cnn1-c1nc(=O)c2cccn2[nH]1 1857588789 JTLKQANUNCSVJS-MSOLQXFVSA-N 481.557 2.521 0 1 JFAF CO[P@](=O)(CCCCCCNC(=S)SC[C@H](NC(C)=O)C(=O)O)c1ccccc1 1857768787 DSNLAFRORBGSEP-CBZJRKILSA-N 460.558 2.994 0 1 JFAF CCC[C@@H](CO)CCCC(=O)[C@@H](O)C(=O)CCc1cc(Cc2cc[nH]c(=N)c2)c(O)c(OC)c1 2356293419 GXERTKIEOXSUJM-WGDIFIGCSA-N 472.582 2.810 0 1 JFAF CC[C@H](C)[C@@H](NC(=O)c1cc2c([nH]c3ccccc32)c(CCC(=O)N2CCC[C@H]2C(=O)O)n1)C(=O)O 2356503412 GYEWKSZSKYZTOR-PRPYNDMISA-N 494.548 2.953 0 1 JFAF COC(=O)[C@@H]1CN(Cc2ccc(OC)cc2)CCS(=O)(=O)N1Cc1ccc(C(F)(F)F)cc1 96020338 SKMGNZJTEOQSFD-FQEVSTJZSA-N 486.512 2.903 0 3 JFAF CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1[C@@H]2OCCOC)COC(=O)[C@]3(O)CC 27196840 NFEQYVBPAPXQNE-NOZRDPDXSA-N 466.490 2.509 0 1 JFAF CCOC(=O)[C@H](CSCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O 29345997 AIMVOTANDHXULA-PMACEKPBSA-N 456.564 2.874 0 1 JFAF COc1cc(C(=O)C(=O)N2[C@H]3CCC[C@@H]2C(=O)N2CCc4cccc(F)c4[C@H]32)cc(OC)c1OC 34799838 HVRRAMBFBJDLEB-SVMVAKDDSA-N 482.508 2.924 0 1 JFAF COc1cccc2c1[C@H](O)CC1(CCN(c3ccc(C(=O)NC[C@@H](O)c4ccccc4)nn3)CC1)O2 45356189 GEHJFOMALBQKNM-NHCUHLMSSA-N 490.560 2.804 0 1 JFAF COc1cc(OC)cc(-c2nc(C(=O)NCc3ccc(C(=O)N4CCNCC4)cc3)cs2)c1 82081826 GJKXJYPIHDAQIC-UHFFFAOYSA-N 466.563 2.803 0 1 JFAF COc1cc2nc(N3CCN(C(=O)c4cnccn4)CC3)nc(NCCCOC(C)C)c2cc1OC 82118359 DBMDGVIKPHKUMK-UHFFFAOYSA-N 495.584 2.626 0 1 JFAF C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(OCc2ccc(S(C)(=O)=O)cc2)cn1 84732420 LMLPLWPZYOTASZ-MRXNPFEDSA-N 462.572 2.905 0 1 JFAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3cnccn3)cc2OC[C@H](C)N(CC2CC2)C[C@@H]1C 95795999 OMCAOHFEXVQYKR-XFAGBWLFSA-N 481.597 2.945 0 1 JFAF COCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Nc4ccccc4)cc3C(=O)N2C)O1 95888782 OSYQMFUNWKBWRP-UNWVZKJWSA-N 496.564 2.864 0 1 JFAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCC3CCCCC3)O[C@H]1CO2 95892317 BKCWCNYQTBLYDV-RRPUWOKSSA-N 487.597 2.739 0 1 JFAF CN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NCc3ccc(Cl)cc3)O[C@@H](CO)[C@@H]1O2 95900217 JQYAUOPJHODSNH-XZFMWLAQSA-N 487.984 2.541 0 1 JFAF CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2cccc(C(=O)c3cccc(Cl)c3)c2)[nH]c1=O 102994214 ADUIHCBPSVKUNR-LGKWVNEISA-N 474.948 2.626 0 1 JFAF CC(=O)NCCn1c(=O)nc(Nc2ccc(OC(C)C)c(F)c2)n(Cc2ccc(Cl)cc2)c1=O 145573102 VLKNEIAWFTVSEB-UHFFFAOYSA-N 489.935 2.913 0 1 JFAF Cc1cc(CN2CC(O)C2)ccc1C(=O)Cn1ccc(OCc2ccc(Cl)cn2)cc1=O 206141024 UCBGVMWUDIQENC-UHFFFAOYSA-N 453.926 2.844 0 1 JFAF Cc1c([C@@H](CO)NC[C@@H]2CCCCN2C[C@H](O)c2ccc3c(c2C)COC3=O)ccc2c1COC2=O 261097194 FQBLVDVMLDXTEC-IMDCKVJKSA-N 494.588 2.855 0 1 JFAF CC1(C)CC(C(=O)N2CCN(c3noc(-c4cc(F)c(OCCO)cc4Cl)n3)CC2)C1 299832869 GUQYELUWSPKZSS-UHFFFAOYSA-N 452.914 2.985 0 1 JFAF CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1[C@@H](C)CC 299875141 CNQPUOMCVFMPAV-CDNPAEQRSA-N 472.630 2.749 0 1 JFAF COc1cccc2nc([C@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c12 586937088 QDJYCMFGCQDNLF-HNNXBMFYSA-N 457.961 2.679 0 1 JFAF COC(=O)c1cccc2nc(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)[nH]c12 587138890 AKUHAELTZZMMRM-UHFFFAOYSA-N 498.330 2.939 0 1 JFAF Cn1nc(-c2nc3cccc(I)c3[nH]2)c(I)c1C(=O)O 587179644 DUYPGZDQDCENAF-UHFFFAOYSA-N 494.030 2.871 0 1 JFAF COc1cc2c3c(c1)O[C@]1(C(=O)N(CCN4C(=O)c5ccccc5C4=O)c4ccccc41)[C@@H](C2)C3=O 587436953 WIPMUMUBCICCOU-MMTVBGGISA-N 480.476 2.981 0 1 JFAF Cn1nnc([C@H]2c3ccncc3C[C@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)n1 962567115 CGVWAGWOLMEFLO-DHIUTWEWSA-N 482.500 2.955 0 1 JFAF COC(C)(C)[C@@H](O)COc1c2occc2c(OC[C@@H](O)C(C)(C)OC)c2ccc(=O)oc12 2356431762 DMCWOVPLEIHAKA-CVEARBPZSA-N 450.484 2.869 0 1 JFAF C[C@@H]1O[C@H](O[C@]2(C)CC[C@@H]3C(C)(C)CCC[C@]3(C)[C@@H]2CCC(=CCO)CO)[C@H](O)[C@@H](O)[C@H]1O 2356667388 WMDGYATZCCBJPY-LOIPHETBSA-N 470.647 2.523 0 1 JFAF CNC(=N)N[C@H](CCCC(=O)CC(=O)CCc1ccc(O)c2c1CCCO2)CCn1ccnc1 2356734702 LDMFJFNICLLRJB-LJQANCHMSA-N 469.586 2.748 0 1 JFAF COCCNC(=O)CC[C@]12CC[C@](C)(O)C[C@H]1C(C)(C)C[C@H]2NS(=O)(=O)c1ccccc1 2356842254 MMHLELYHPVNLNY-KZTDQWPFSA-N 466.644 2.844 0 1 JFAF CN1[C@H]2CCN(Cc3ccc(C(F)(F)F)cc3)[C@@H]2C(=O)NC[C@H]1CCC(=O)NCc1ccco1 2356866281 WEQGKLXATYWYTN-CBQOVEMMSA-N 478.515 2.768 0 1 JFAF CCOC(=O)[C@H]1[C@H]2COc3ccc(OC)cc3[C@@H]2N2C(=O)c3cc(OC)c(OC)cc3NC(=O)[C@@]12C 36387226 XCFRTLKBSBWXGE-MSLJSYDBSA-N 496.516 2.808 0 3 JFAF Cc1cc(C(=O)O)nn1-c1ccc(S(=O)(=O)N2CCC(=O)N(C3CCCCC3)C2=S)cc1 1576528 LAJBIKBNXJTOSX-UHFFFAOYSA-N 476.580 2.720 0 1 JFAF CCOC(=O)[C@@H]1CCCN(C(=O)[C@@H]2c3cc(OC)c(OC)cc3C(=O)N(C)[C@@H]2c2cccnc2)C1 4733723 VTAMDQHWTNGJNC-NLSFWIRASA-N 481.549 2.811 0 1 JFAF COc1ccc(CCNC(=O)[C@@H](C)N2C(=O)N3CCc4c([nH]c5ccccc45)[C@@]3(C)C2=O)cc1OC 15954087 NFYZPJOFBUPGEE-JWIGPWBQSA-N 490.560 2.968 0 1 JFAF biogenic CSc1ncccc1C(=O)N[C@@H]1CCN2C(=O)c3cc(Br)ccc3NC(=O)[C@H]2C1 25204376 NCLNQQMFDHMVEL-MLGOLLRUSA-N 475.368 2.921 0 1 JFAF biogenic O=C(NC[C@@H](O)c1cccnc1)c1ccc(N2CCC3(CCc4c(F)cccc4O3)CC2)nn1 45348541 HOQQCLUGZIOACX-OAQYLSRUSA-N 463.513 2.838 0 1 JFAF COc1ccc([C@H]2CN=C3C(=O)c4c(CCN)cn(S(=O)(=O)c5ccc(C)cc5)c4C(=O)[C@@H]32)cc1 49708845 MLMNRERCAXVMHL-IFMALSPDSA-N 491.569 2.777 0 1 JFAF COC(=O)C1=NN(c2ccccc2)[C@H]2[C@@H]3N(c4ccccc4)N=C(C(=O)OC)N3c3ccccc3N12 73223559 HPEWCQXSLZUOOT-ZEQRLZLVSA-N 482.500 2.979 0 1 JFAF COc1cccc(C(=O)N[C@H]2CC[C@@]3(O)[C@@H]4Cc5ccc(O)c6c5[C@]3(CCN4CC3CC3)[C@@H]2O6)c1 87723613 MCVSUAXKBBAXPV-AJUBEYKCSA-N 476.573 2.764 0 1 JFAF CC(=O)N(C)C[C@H]1Oc2cc(-c3ccc(F)cc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 95726070 AWYDSBKYHRKIPX-ZMPRRUGASA-N 464.559 2.740 0 1 JFAF CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1ccncc1)O2 95826713 SYLPPWKUYZQBCS-JXQFQVJHSA-N 483.613 2.964 0 1 JFAF C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)NC3CCCCC3)ccc2O[C@@H]1CN(C)C 95850256 GRXMASAGBVTMQU-YZZKKUAISA-N 460.619 2.851 0 1 JFAF CN(C)C(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4ccc(F)cc4)cc3C(=O)N2C)O1 95892704 VIDGDBZXEWMIQL-CBQOVEMMSA-N 469.513 2.937 0 1 JFAF C[C@@H]1CCCCN1C(=O)[C@H](CCn1cccc1C#N)NS(=O)(=O)c1cccc2[nH]ccc12 115082745 YGEGQAWTJVHZKJ-UTKZUKDTSA-N 453.568 2.979 0 1 JFAF CN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CC[C@H](CO)C4)n3)cc2F)CC1 115624872 RMLZUERFLGBHTH-INIZCTEOSA-N 451.546 2.762 0 1 JFAF NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCCCN1CCN(c2noc3ccccc23)CC1 169310388 KVOMKSNFGJWLCS-QFIPXVFZSA-N 461.566 2.559 0 1 JFAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(NCc4cccc(C(F)(F)F)c4)nc23)N1 205032806 NJLOPGYWYZAXIE-AUWJEWJLSA-N 458.404 2.510 0 1 JFAF COc1cc(/C=C/C(=O)N(CCCCN)CCCNC(=O)/C=C\c2ccc(O)cc2)ccc1O 238760741 LWHIPQZQICEKDQ-NBPWYHHBSA-N 467.566 2.907 0 1 JFAF COc1ccc(NC(=S)NC2CCN(CCn3c(=O)ccc4ncc(F)cc43)CC2)cc1 299833602 YYELCGALVOCRFH-UHFFFAOYSA-N 455.559 2.995 0 1 JFAF Cn1nccc1CS(=O)(=O)Cc1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 586923799 WBSWAKHJUVUQQJ-UHFFFAOYSA-N 479.971 2.866 0 1 JFAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3c(Br)cnc(Cl)c3[nH]2)[C@@H](C)O)cc1 586939765 WQWGAOLRPURBEL-PRHODGIISA-N 475.752 2.783 0 1 JFAF CCN(CC)c1ccc(-c2nn(C(=O)[C@@H]3CCCN3S(C)(=O)=O)c(=O)c3ccccc23)c(O)c1 587667717 RESWHUJPJKRMGD-FQEVSTJZSA-N 484.578 2.680 0 1 JFAF CCOC(=O)[C@@H]1N(C)S(=O)(=O)c2ccccc2[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587847765 YGYUICBURKSDGR-SIJSFFJVSA-N 497.386 2.932 0 1 JFAF CCCN[P@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(O)nc2=O)C[C@@H]1O)Oc1ccc(Cl)cc1 653747435 SMKGFPJFCHVIDR-BFMWIFSJSA-N 477.813 2.593 0 1 JFAF CCN(C)S(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2nc[nH]c3ncnc2-3)c1F 653850783 AFSMOIAGUMMQNG-UHFFFAOYSA-N 460.470 2.997 0 1 JFAF CC(C)(O)[C@@H](NC(=O)Nc1cc2[nH]nc(OCC(F)F)c2c(CO)n1)c1ccc(F)cc1 1772576174 RUZLHQAPWRPOEY-KRWDZBQOSA-N 453.421 2.867 0 1 JFAF O=C(NCC(=O)N1CC[C@@H](O)C1)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1 1772631262 VLEHCRZQOAZBOD-OAHLLOKOSA-N 460.412 2.764 0 1 JFAF C[C@@H]1COC[C@@H](C)N1c1nc(-c2c[nH]c(=N)cc2C(F)(F)F)nc(N2[C@H](C)COC[C@H]2C)n1 1857560268 BGQSHVTXOIMPSQ-AAVRWANBSA-N 467.496 2.592 0 1 JFAF C[C@H](C(=O)NCc1cc(F)cc(F)c1)[C@@H]1CC[C@]2(C)CC[C@H](NS(C)(=O)=O)[C@H](C)[C@H]2[C@H]1O 2356305580 OKSPJCYBMWLNPO-SXRPDVTASA-N 472.598 2.958 0 1 JFAF COc1ccc(-c2cc(C[C@@H]3CC[C@@H](O)[C@@H](CNC(=O)c4ccc5c(c4)OCO5)O3)no2)cc1 2356615116 VMPMIXGOCXTEPV-DCLXLUIPSA-N 466.490 2.960 0 1 JFAF CC[C@H](O)[C@](C)(O)C=CC[C@H](C)C=C[C@@H]1OC(=O)C[C@H](O)CC[C@](C)(O)[C@@H](OC(C)=O)C=C[C@@H]1C 2356720998 QBZJGHGGRYDFGP-XBVOBKFISA-N 496.641 2.979 0 1 JFAF CC1(C)C=Cc2c(ccc3c4c(n(O)c23)C(C)(C)[C@@H]2C[C@@]35CCCN3C(=O)[C@@]2(NC5=O)C4=O)O1 2356867714 WUZAONONDREMBU-HKFLSJHISA-N 461.518 2.786 0 1 JFAF CN(C)CCNC(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2(=O)=O 8598212 RFAOKZNLMYZCJB-UHFFFAOYSA-N 463.559 2.971 0 1 JFAF COc1cccc(N2CCN(C(=O)[C@@H]3[C@@H]4C(=O)N(Cc5ccccc5Cl)C[C@]45C=C[C@H]3O5)CC2)c1 12469985 BYZCBTXPYHQRRF-JPYYHWIRSA-N 493.991 2.979 0 1 JFAF COc1ccc2nccc(-n3cc4c(n3)CC[C@H](NC(=O)c3ccc5c(c3)OCCO5)C4)c2n1 28817422 WVNOPGJROUHTGW-KRWDZBQOSA-N 457.490 2.883 0 1 JFAF Cc1noc(C)c1S(=O)(=O)N[C@@H]1CCN2C(=O)c3cc(-c4ccsc4)ccc3NC(=O)[C@@H]12 34263070 QPMVVDFFRSUJJW-QZTJIDSGSA-N 472.548 2.534 0 1 JFAF biogenic O=C(O)CN1CN(Cc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2cc(Br)cnc21 71319420 PASBRZQBNFITSG-UHFFFAOYSA-N 480.262 2.916 0 1 JFAF COc1cc([C@@H](O)[C@H](O)CO)ccc1Oc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1O 72177531 BUFSOAPRBDGDFM-IQGLISFBSA-N 482.441 2.764 0 1 JFAF CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)Cc3cc(F)ccc3F)C4)cc2)CC1 95605819 WMIUADIDPLBRMB-UHFFFAOYSA-N 480.519 2.777 0 1 JFAF CCCNC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)C1CC1)C[C@H](C)[C@H](OC)CN(C)C2=O 95679505 XUURLFLPAVFSEL-GSHUGGBRSA-N 474.602 2.961 0 1 JFAF CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2OC[C@H](C)N(C)C[C@H]1C 95688477 BXKRIFOMXVJDTH-STSQHVNTSA-N 475.611 2.923 0 1 JFAF C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)Cc1ccc(C(F)(F)F)cc1 95847336 QAXWADXATYBNKX-SVMVAKDDSA-N 497.562 2.953 0 1 JFAF O=C(O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]2N1C(=O)c1ccccc1F 95880349 DCAJJYGOCHCWTD-HXHBTQRASA-N 452.482 2.833 0 1 JFAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2cc(F)ccc2F)O1)NCc1ccccc1 95885184 QBXWTYXVQMGMFH-CJTFWIGWSA-N 460.521 2.781 0 1 JFAF O=C(Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCCCC3)O[C@@H](CO)[C@@H]1O2)c1cccnc1 95899734 RIIDBWXJGQZUBQ-UYLMIGBBSA-N 451.523 2.731 0 1 JFAF C[C@@H]1CCNC(=O)c2cc3ccc(C(=O)Nc4cnc5c(cnn5C[C@H]5CCOC5)c4)nc3n21 117714510 GXLSDFNOALILGU-HUUCEWRRSA-N 459.510 2.764 0 1 JFAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(Nc4ccc(C5CCNCC5)cc4)nc23)N1 205028790 BZXWVUDIBKHCRM-ODLFYWEKSA-N 458.526 2.695 0 1 JFAF COc1cc(C)cc2cc(-c3c(CNC[C@H](C)O)c(CN4CCOCC4)n4ncnc(N)c34)sc12 207349493 QXCPWDLEEJRGER-INIZCTEOSA-N 496.637 2.813 0 1 JFAF CCOC(=O)[C@@H]1[C@H](c2ccc(C)cc2)N[C@H](c2ccc(C)cc2)[C@H](C(=O)OCC)S1(=O)=O 653795652 NPPSMQZMRALFCW-COPRSSIGSA-N 459.564 2.967 0 1 JFAF O=C(N[C@@H]1[C@@H]2CS(=O)(=O)C[C@@H]2NN1c1ccc(F)cc1)c1ccc(C(=O)c2ccccc2)cc1 1772598914 PIIUYHZDOZQUSG-GPXNEJASSA-N 479.533 2.551 0 1 JFAF N=C(N)NCCNC(=O)c1ccc(NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 1857536271 ILPZSXNWQWFFFU-UHFFFAOYSA-N 497.421 2.738 0 1 JFAF CCN1CCN(c2ccc(Nc3ncc4c(n3)n(C3CCCC3)c(=O)c3nncn34)cc2)CC1 1857584012 NPACWEZNOMZBSG-UHFFFAOYSA-N 459.558 2.835 0 1 JFAF Cc1c(C(=O)N2CCC[C@@H]3[C@@H]2CCCN3C(=O)OC(C)(C)C)cnn1-c1nc(=O)c2cccn2[nH]1 1857588792 JTLKQANUNCSVJS-ZWKOTPCHSA-N 481.557 2.521 0 1 JFAF CC(=O)[C@]1(O)CC[C@]2(O)[C@]3(O)CC=C4C[C@H](O)CC[C@@H]4[C@@H]3C[C@@H](OC(=O)C=C(C)C(C)C)[C@]12C 2356365190 HEZLCMUCJHAPTI-XQTZJRFMSA-N 476.610 2.594 0 1 JFAF COc1ccc(S(=O)(=O)N2CCCC[C@@H]2c2cc(C(=O)NCc3cccnc3)no2)cc1 61908010 WVCDMWYQYYHBLS-HXUWFJFHSA-N 456.524 2.924 0 3 JFAF CS(=O)(=O)c1ccc(-c2cccc(-n3cc(C(=O)NC4CC4)c(=O)c4cccnc43)c2)cn1 1486070 QKSKLWMWPVDYJC-UHFFFAOYSA-N 460.515 2.743 0 1 JFAF CC1(C)CC(n2c(=O)c3cc4c(=O)n(C5CC(C)(C)NC(C)(C)C5)c(=O)c4cc3c2=O)CC(C)(C)N1 2472734 LWVQYVFSSIGGQG-UHFFFAOYSA-N 494.636 2.876 0 1 JFAF CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C 3977976 WJOHZNCJWYWUJD-JSCDZQGLSA-N 494.531 2.938 0 1 JFAF COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(N3CCOCC3)cc2)CC1 13679121 BQJVXLMFXRFJSZ-UHFFFAOYSA-N 452.599 2.864 0 1 JFAF CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)c1ncco1 13740116 ALJSOFULNYQGDQ-ACRUOGEOSA-N 498.580 2.940 0 1 JFAF COc1cc([C@@H]2c3c(cc4c(c3OC)OCO4)[C@H](OC(C)=O)[C@@H]3COC(=O)[C@H]32)cc(OC)c1OC 14589763 YYMZKKXIDKRNCK-STCFGPAYSA-N 486.473 2.989 0 1 JFAF biogenic CCOc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(CCN3CCOCC3)CC(=O)N12 15954479 XOIUCEFFEGASPD-KCWPFWIISA-N 488.588 2.584 0 1 JFAF biogenic Cc1c(C(=O)N2CCOCC2)oc2c1-c1nn(CC(=O)N[C@@H]3CCC[C@H](C)[C@H]3C)cc1CC2 20510582 WFVMZFGZIAOUOS-FRQCXROJSA-N 454.571 2.963 0 1 JFAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4ncccn4)CC3)c(C(F)(F)F)c21 27851726 HMOMBRMVSHQERN-UHFFFAOYSA-N 465.407 2.994 0 1 JFAF Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)C(C)(C)O)c(C)c1 38402836 JYRROHIQIKHBEN-FQEVSTJZSA-N 480.531 2.680 0 1 JFAF O=C(NCC(=O)N1CCCNCC1)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 82072193 UGNSIQPZVGCXMV-UHFFFAOYSA-N 464.366 2.931 0 1 JFAF Cc1ccc2nc(N3CCN(C)CC3)nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2c1 95574116 QJVMNACFDUTHPM-UHFFFAOYSA-N 452.518 2.739 0 1 JFAF COc1ccccc1-c1cn(CC[C@H]2CC[C@H](NC(=O)c3ccccc3F)[C@@H](CO)O2)nn1 95907627 ZFCRAKMHSLFHGS-NIJIEXERSA-N 454.502 2.821 0 1 JFAF CCCC[C@H](NC)C(=O)N[C@H]1CC[C@@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@@H]21 96921370 BFAXFMGLVFROAN-FCLVOEFKSA-N 461.550 2.999 0 1 JFAF CC(C)(C)OC(=O)N[C@@H]1CCCC[C@@H]1NC(=O)C(=O)N[C@H]1CCCC[C@H]1NC(=O)OC(C)(C)C 105527308 OCFUGYBSBVHKRH-WNRNVDISSA-N 482.622 2.891 0 1 JFAF Cc1nc(NCCNCC(=O)NO)cc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)n1 115336047 BZXPQRVTQLWMDY-UHFFFAOYSA-N 490.977 2.706 0 1 JFAF COc1ccc(Cl)cc1C[C@H]1CNC(=O)CN(C(=O)Nc2cccc(NC(C)=O)c2)C1=O 115441040 ZOGCSPBCOGJMDC-HNNXBMFYSA-N 458.902 2.656 0 1 JFAF O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@H]([C@H]3COC(=O)N3)CC2)C1 149222092 UGWQDOISEYOIEA-ACWOFJMJSA-N 492.502 2.528 0 1 JFAF O=[S@@]1N=C(NCCCN(Cc2ccc(F)cc2)c2ccccn2)C(NCc2ccncc2)=N1 299858073 PZJSGOBBIQXXKF-MGBGTMOVSA-N 465.558 2.781 0 1 JFAF COc1cccc2nc([C@@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c12 586934773 IUGBFKXDWHPAKZ-QGZVFWFLSA-N 467.551 2.686 0 1 JFAF C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5cnncc5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1 587177135 RFYZJPFUYOXJFP-PHIMTYICSA-N 466.496 2.717 0 1 JFAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]1(C)c1ccc(N2CCOCC2)nc1 963132388 AUYXUSPLDSGQCD-AOMKIAJQSA-N 460.556 2.885 0 1 JFAF COc1cc(OC)c(-c2cn3ccc(N4CCN(S(=O)(=O)N(C)C)CC4)cc3n2)cc1Cl 1857590118 TVYCSTYXUUXKQD-UHFFFAOYSA-N 479.990 2.600 0 1 JFAF COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NS(=O)(=O)C(C)C)C4)cc(C)nn23)cc1OC 1911582048 ZLZVZYHHXFZKNC-GOSISDBHSA-N 473.599 2.937 0 1 JFAF COCCNC(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)CSC)nc3[C@H](C)[C@@H]2[C@@H]1O 2356317993 HVBGXWNWUYOCJK-PZQWJSHPSA-N 469.673 2.896 0 1 JFAF CC1(C)OC(=O)C=C[C@]2(C)[C@@H]1C[C@H](O)[C@@]1(C)[C@@H]3C(=O)C[C@H](c4ccoc4)[C@@]3(C)[C@@H](O)[C@@H](O)[C@H]21 2356636904 ZKJDMXKOBXJDDB-AMCGXAIMSA-N 458.551 2.595 0 1 JFAF COc1ccc(CCN2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)NCc3ccc(C)cc3)[C@H]4C2=O)cc1OC 9673065 PYADGSKXTGQQND-GJGGBTFWSA-N 462.546 2.653 0 1 JFAF CCc1c2c(nc3cnc(Br)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC 13740826 GCCWSDCUPUCRPC-NRFANRHFSA-N 456.296 2.800 0 1 JFAF COc1ccc(-n2cc(CCCC(=O)NCCN3CCN(c4ccccc4OC)CC3)nn2)cc1 45286060 HXHBJCDDFJWYBC-UHFFFAOYSA-N 478.597 2.546 0 1 JFAF NCC(=O)Nc1ccc(C(=O)N[C@@H](CCc2ccccc2)C(=O)O)cc1OCc1ccccc1 72114957 QHDOFLWVKBMFCT-QFIPXVFZSA-N 461.518 2.979 0 1 JFAF COc1cc2nc(N(C)C[C@@H](O)c3ccccc3)nc(NCCCN3CCOCC3)c2cc1OC 82125133 MOUJOAKUXSXMAF-JOCHJYFZSA-N 481.597 2.951 0 1 JFAF CC[C@H](C)[C@@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 82236090 PJMIXQNYQYVJCL-SJKGNFENSA-N 496.652 2.977 0 1 JFAF Cc1nc([C@@H](NC(=O)C(=O)Nc2ccc(C(F)(F)F)cc2)[C@H]2CCCCN2)sc1CO 84669617 IFTIAXCADOQNHF-ZBFHGGJFSA-N 456.490 2.901 0 1 JFAF CNC(=O)CC[C@@H](CO)N(C)C(=O)c1ccc2c(c1)c1c(n2C)CC[C@@H](C2CCOCC2)C1 84671252 SUYLSHGQFVSWSI-QUCCMNQESA-N 455.599 2.669 0 1 JFAF C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)Cc1cccnc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O 95570992 JSQMQZOUAVKGAV-UZWFEHOCSA-N 487.622 2.584 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CCOCC2)Oc2ncc(-c3cccc(F)c3)cc2C1=O 95700345 DZKMYZURYNFGKF-YTZAWJCFSA-N 499.583 2.993 0 1 JFAF Cc1cc(C(=O)Nc2cccc3c2O[C@@H](CN(C)CC2CC2)[C@@H](C)CN([C@H](C)CO)C3=O)n(C)n1 95855299 XBPMTYPIIKAMNA-XAEMIUIASA-N 483.613 2.543 0 1 JFAF O=C(CN1CCOCC1)N1CCCCN2[C@H](C1)[C@@H](c1ccc(-c3ccccc3F)cc1)[C@@H]2CO 95874879 YTWPDVYAXHEBKD-CMTIAEDTSA-N 467.585 2.576 0 1 JFAF CN(C)C(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]1N2CCc1ccccc1 95879441 KXYBCNXLJRIMNG-BPHNFWMXSA-N 457.574 2.810 0 1 JFAF CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Nc4cccc(F)c4)cc3C(=O)N2C)O1 95889384 PJVJQUAFUAYQDA-DSKINZAPSA-N 470.501 2.986 0 1 JFAF O=C(CCN1CCCCC1)NCC[C@@H]1CC[C@H](NC(=O)Nc2ccc(Cl)cc2)[C@H](CO)O1 95907035 KTWPDWKUELHYMU-ACRUOGEOSA-N 467.010 2.752 0 1 JFAF CC(C)(N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@@]2(CC1)C(=O)Nc1ccccc12 96913480 RSISCAKZKHUUDZ-FIPFOOKPSA-N 487.604 2.835 0 1 JFAF CC(=O)N1CC[C@@H](Nc2ncc(C(=O)NC3[C@@H]4CC5C[C@@H]3CC(O)(C5)C4)c(C3CCCC3)n2)C1 101585403 HMDLNYGUBJHNCX-LQXZBRJQSA-N 467.614 2.836 0 1 JFAF O=C(NCc1ccccc1)C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1 145079937 AHXCBYOSLYNBGA-NZHOUOPXSA-N 474.557 2.695 0 1 JFAF CC(C)n1ncnc1-c1cn2c(n1)-c1cc(S(=O)(=O)N3CCN(C(C)(C)C)CC3)ccc1OCC2 203783058 VNFMBTATHSIRPB-UHFFFAOYSA-N 499.641 2.887 0 1 JFAF C/C=C(/C)C(=O)O[C@H]1C[C@H]2C[C@@H](OC(=O)/C=C(\C)C(=O)O[C@H]3C[C@@H]4CC[C@H](C3)N4C)C[C@@H]1N2C 238737003 CNZQGLUNWSBMAN-QFKKJMOCSA-N 474.598 2.757 0 1 JFAF CCO[C@H](C)NC(=O)C[C@]1(O)C=C(Br)[C@@](OC)(OCC)C(Br)=C1 238788502 XKSUTLAGTIILDT-KMUNFCNLSA-N 457.159 2.557 0 1 JFAF Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@H](C)CO 299883625 RQMZSDLHOLBDRS-ZPMCFJSWSA-N 463.534 2.947 0 1 JFAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3cccc(I)c3[nH]2)[C@@H](C)O)cc1 586939576 WPBRWVVBNJTQKA-MEBBXXQBSA-N 487.319 2.577 0 1 JFAF COC(=O)[C@@H]1N(C)S(=O)(=O)c2ccccc2[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587370735 AXYIYQKZXZGZJD-VTZPFEBOSA-N 497.500 2.961 0 1 JFAF CCC(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@@H](C(N)=O)N(C(=O)COc2ccc(Cl)cc2)C3)c1 13478957 JONMMBICRIQROQ-RDPSFJRHSA-N 484.940 2.717 0 3 JFAF COc1ccc(CNc2nc(N3CCC[C@H](CO)C3)ncc2C(=O)NCc2ncccn2)cc1Cl 590923 AORKEOWCQWGPOB-KRWDZBQOSA-N 497.987 2.679 0 1 JFAF COC(=O)C1(C(=O)OC)CC(=O)c2cc3c(cc2-c2c(cc(OC)c(OC)c2OC)C1)OCO3 1630783 KALCTKGAZPPMSC-UHFFFAOYSA-N 472.446 2.569 0 1 JFAF COc1cccc2cc(C(=O)[C@H]3C(=O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3cccnc3)oc12 2412587 LDMGACZDPDGLLT-FCHUYYIVSA-N 477.517 2.510 0 1 JFAF CN(C)c1nc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)no1 3640123 YGRFJUKCGPFRDM-UHFFFAOYSA-N 490.495 2.590 0 1 JFAF COc1cc2c(cc1OC)[C@@H](C(=O)NC[C@@H]1COc3ccccc3O1)[C@@H](c1cccnc1)N(C)C2=O 4057348 GSZJLJQVOIYNFQ-LJXNEXSDSA-N 489.528 2.966 0 1 JFAF C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3cc(-c4n(C)cc[n+]4C)c4oc5ccccc5c4c3)C[C@H]12 26747921 UGOIXCSUGWDVSN-WHIIXXIBSA-O 458.494 2.823 0 1 JFAF O=c1ccn([C@H]2C[C@@H](O)[C@H](CNC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1 36184763 TUZNCXRMWDUVNX-RMTZWNOUSA-N 469.541 2.767 0 1 JFAF CCn1c(=O)n(CCOc2ccc(C(=O)O)cc2)c(=O)n(C(c2ccccc2)c2ccccc2)c1=O 36310648 YKSIOUCVUCUZOB-UHFFFAOYSA-N 487.512 2.607 0 1 JFAF COc1cc(Cc2cnc(N)nc2N)cc(OCCNC(=O)OCc2ccccc2)c1OC 45321074 AVFBAQXPHUFKHL-UHFFFAOYSA-N 453.499 2.554 0 1 JFAF COc1ccc([C@@H]2CN=C3C(=O)c4c(CCN)cn(S(=O)(=O)c5ccc(C)cc5)c4C(=O)[C@@H]32)cc1 49708847 MLMNRERCAXVMHL-RBBKRZOGSA-N 491.569 2.777 0 1 JFAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3cc(C)on3)cc2OC[C@@H](C)N(C(C)=O)C[C@@H]1C 95687440 VQZUIODMJHYRIP-KIMHZCHSSA-N 472.542 2.588 0 1 JFAF Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C)O2 95852333 YMEUZNCJQQZRFP-PDSXEYIOSA-N 473.574 2.646 0 1 JFAF O=C(O)[C@H]1CCCC[C@@H]1C(=O)N1CCc2ccccc2[C@@H]1CN1C(=O)c2ccccc2S1(=O)=O 95872279 PDWDRSUYBVVZJC-ZJOUEHCJSA-N 482.558 2.848 0 1 JFAF COc1ccc(CN2C[C@@H](O)COC[C@H]3O[C@H](CC(=O)N4CCc5ccccc5C4)CC[C@@H]32)cc1 95885524 MWUVOMKQDMDDFC-GYUKIKGESA-N 480.605 2.780 0 1 JFAF COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(OCC(=O)N2CCCCC2)c(OC)c1 103204351 ZGCSIHSTQZTKOP-UHFFFAOYSA-N 472.538 2.667 0 1 JFAF CC(=O)c1csc(CNC(=O)[C@@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)NCCCCN2CCCC2)C32CC2)n1 168399877 FWVGGBWICVBGPX-GMQQQROESA-N 470.639 2.783 0 1 JFAF CC(C)(O)CNC(=O)c1c(F)cccc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1 169701920 XPOBDYLFMFENHF-UHFFFAOYSA-N 465.489 2.780 0 1 JFAF COc1ccc2c(c1)CCN1C(=O)[C@H]3CCC[C@H]([C@H]21)N3S(=O)(=O)Nc1ccc(Cl)nc1 195153780 KSWUGODYBAZZFD-GGPKGHCWSA-N 462.959 2.763 0 1 JFAF CCN(CCO)C(=O)c1cnc(N2CCN(c3nnc(Cc4ccccc4)c(C)c3C)C[C@H]2C)cn1 201145712 KJDLULARMUCFQZ-LJQANCHMSA-N 489.624 2.644 0 1 JFAF CC(C)n1cc(C(=O)c2cnc(O)c(NC(=O)Cn3cc(C(F)(F)F)nn3)c2)c2cncnc21 261148792 OKRITYQPIAYONE-UHFFFAOYSA-N 474.403 2.593 0 1 JFAF COC(=O)C12CC3C[C@@H](C1)C(Oc1cc(F)c(C(=O)NS(C)(=O)=O)cc1Cl)[C@@H](C3)C2 261179365 VRVDTWIDAKJPOL-KJCHVGAWSA-N 459.923 2.915 0 1 JFAF COc1cc2nc([C@H](NS(=O)(=O)c3ccc(CNC(C)=O)cc3)C(C)C)[nH]c2cc1OC 586932546 GREWGRKXBXUCIP-OAQYLSRUSA-N 460.556 2.892 0 1 JFAF Nc1c([C@@H]2N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c(O)nc(=O)n1Cc1ccccc1 963176091 HOXRWMXBZCELBS-SUMWQHHRSA-N 494.857 2.940 0 1 JFAF OC[C@H]1O[C@H](Oc2cc(Cl)ccc2Oc2ccc(Cl)cc2Cl)[C@H](O)[C@@H](O)[C@H]1O 1857562052 WJZNZKHWJVFUPQ-ICUGJSFKSA-N 451.686 2.618 0 1 JFAF CC(C)(O)[C@]12C[C@H](O)[C@@](C)(O1)[C@@H]1[C@@H](C[C@H]3[C@@H]4[C@H](O)C=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]31C)O2 2356795977 MRLWFVNWHOFFJV-HINLVQDLSA-N 462.627 2.913 0 1 JFAF COc1ccc(N=c2scc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2CCCO)cc1 263592301 XXLGQGKZCGPUCJ-UHFFFAOYSA-N 489.619 2.861 0 3 JFAF COCCCNC(=O)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(C)C 15970314 PXLJTLOHNSVETI-JBRSBNLGSA-N 488.588 2.931 0 1 JFAF biogenic C[C@H]1CNC(=O)c2[nH]c3ccc(C(=O)Nc4nc(C(=O)N5CCC(N(C)C)CC5)cs4)cc3c21 28902410 IHMSQEXABKEFCN-ZDUSSCGKSA-N 480.594 2.890 0 1 JFAF COc1ccc2nccc(N(C)CC3(O)CCC(NCc4ccc5c(n4)NC(=O)CS5)CC3)c2n1 45321997 CFARXVSCKTYCCX-UHFFFAOYSA-N 494.621 2.977 0 1 JFAF CN1CCN(CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)c2csc(-c3ccccc3)n2)CC1 82069058 YSXZJKCQNHWNLA-HSZRJFAPSA-N 491.661 2.905 0 1 JFAF CCOC(=O)C1CCN(c2nc(N[C@H]3CCCCNC3=O)c3cc(OC)c(OC)cc3n2)CC1 82130836 XHXDYTFXIFPOJM-KRWDZBQOSA-N 471.558 2.507 0 1 JFAF CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N[C@@H](C)CO 82213902 UCISBBQNEXWNKO-KWBHFABWSA-N 482.577 2.790 0 1 JFAF CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1C(C)C 82236780 CHMSSYANUUEUPM-TZIWHRDSSA-N 479.021 2.766 0 1 JFAF O=C(NCC[C@@H]1CC[C@H](NC(=O)C2CCOCC2)[C@H](CO)O1)c1cc(Cl)cc(Cl)c1 95677933 BBKVVMQWFBDXMC-FHWLQOOXSA-N 459.370 2.565 0 1 JFAF COC(=O)c1ccc(CN2CC(=O)N3[C@H](CO)[C@@H](c4ccc(-c5cccnc5)cc4)[C@H]3C2)cc1 95797047 UKHLHKFXXKIOBA-MZKUHISZSA-N 457.530 2.706 0 1 JFAF CCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccc(OC)cc4)c3=O)[C@@H]2N1Cc1ccccc1 95880483 NXMDDZIBJJDOLX-LJCOXQHRSA-N 473.573 2.824 0 1 JFAF O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccncc1 95901918 CSQKNNUUWCECGY-YTAKYCMFSA-N 480.565 2.847 0 1 JFAF Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)c2cccc(N)c2C)cc1 98209448 AFUSGLDYQSDIEU-NQIIRXRSSA-N 450.564 2.901 0 1 JFAF in-vitro CC(=O)N[C@@H](CCN1[C@H]2CC[C@@H]1C[C@H](n1c(C)nc3c1CN(S(C)(=O)=O)CC3)C2)c1ccccc1 101391269 GZROGNQCZLQRBT-KEZOAJOQSA-N 499.681 2.945 0 1 JFAF CCOc1cccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCCN2CCN(C)CC2)c1 104187693 OMOHMPSMZATMPU-NOZRDPDXSA-N 450.583 2.931 0 1 JFAF Cc1ncc(C(CO)(CO)NC(=O)c2c(C)nc3c(OCc4c(F)cccc4F)cccn23)s1 143026387 DKSUJVOPABZBSW-UHFFFAOYSA-N 488.516 2.875 0 1 JFAF COc1ccc2ncc(F)c(CCN3C[C@H](CNCc4ccc5oc(=O)ccc5c4)[C@@H](O)C3)c2n1 169294027 PHXIZJBFDRGEDE-AVRDEDQJSA-N 478.524 2.509 0 1 JFAF CO[C@H]1C[C@H](N)CCN(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)C1 169699359 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465.941 2.674 0 1 JFAF COC(=O)[C@H]1C[C@@H](c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4ccccc4)c(F)c3)c2)CN1 1772643822 KKNPPANKQKQKCX-SXSPYAJSSA-N 478.524 2.552 0 1 JFAF CC(C)C[C@H](C(=O)N[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)NC=Cc2ccc(cc2)O[C@@H]1C(C)C)N(C)C 2356573978 IKNRRPUYVHYMCS-NAVOZUGXSA-N 486.657 2.792 0 1 JFAF CCOC(=O)N1CCC(NS(=O)(=O)c2cc(Br)cc3c2N(C(=O)CC)CC3)CC1 4034743 YHVKICZWQMKNHQ-UHFFFAOYSA-N 488.404 2.647 0 3 JFAF CCOC(=O)[C@]12CCCC=C1N(Cc1ccc(OC)cc1)C(=O)[C@@H]2CC(=O)N1CCOCC1 203455878 LAHWGRNMQPVSLG-CPJSRVTESA-N 456.539 2.520 0 3 JFAF C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O[C@@H]5OC[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)C1=CC=C2C1=CC(=O)OC1 14445325 KQGBJJHWJJTMDH-XANOFNEVSA-N 486.605 2.793 0 1 JFAF biogenic COc1ccc(Cn2nnc3c(O)nc(C4CCN(S(=O)(=O)c5ccc(C)cc5)CC4)nc32)cc1 15941222 DUCJHHCLGRKORR-UHFFFAOYSA-N 494.577 2.861 0 1 JFAF C[C@H]1CNC(=O)c2[nH]c3ccc(C(=O)Nc4nc(C(=O)NC5CCN(C)CC5)cs4)cc3c21 28902421 HPMBJLMHMXBQEW-LBPRGKRZSA-N 466.567 2.548 0 1 JFAF CN(Cc1ccc(C2=NCCN2)cc1)C(=O)CNC(=O)c1nc2ccccc2n1Cc1ccccc1 40950654 SHKZPYVPIUETPG-UHFFFAOYSA-N 480.572 2.823 0 1 JFAF COc1cc(Cl)cc(-c2nnc(CC(=O)N3CCC(n4c(=O)[nH]c5ncccc54)CC3)o2)c1 45388186 IMJMPMMGGYIGGF-UHFFFAOYSA-N 468.901 2.843 0 1 JFAF CCCCO[C@@H]1C[C@H](C(=O)NC[C@H](O)c2ccccc2)N(C(=O)c2cc(OC)ccc2OC)C1 82198004 IAZASQMMWIDNJY-MZYLBHOOSA-N 470.566 2.953 0 1 JFAF CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1C(C)C 82235539 IKEVUKYIYDXKRY-DHIUTWEWSA-N 472.630 2.893 0 1 JFAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccc(F)cc2)O1)NCCc1ccccc1 95885753 KJQMSRBGACWBAQ-FQUZAXHOSA-N 456.558 2.684 0 1 JFAF O=C(C[C@@H]1C[C@H](O)CO1)C[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 100636937 NEWIFRUZSKQUCH-PABCKOPISA-N 457.615 2.834 0 1 JFAF CC1(C)C(=O)[C@@]2(O)CC3=CCC[C@]4(C)C3=C(C(=O)O[C@H]4c3ccoc3)[C@@]2(O)[C@@]2(C)OC(=O)C[C@H]12 100779096 WUQGZJQZKDLECQ-ZYPZBIADSA-N 468.502 2.697 0 1 JFAF endogenous,in-man Cc1c(N2C(=O)C(Cl)=C(Nc3cccc(C(=O)O)c3)C2=O)c(=O)n(-c2ccccc2)n1C 102245867 YLTSLVKFJHZILX-UHFFFAOYSA-N 452.854 2.618 0 1 JFAF CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@@]2(O)CC[C@@]3(O)[C@@H]4C[C@@H]5O[C@@]56CCCC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1 118937437 OILCCDVXJXTPHF-QJSLGMFYSA-N 488.621 2.978 0 1 JFAF endogenous,in-man Cn1cc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(CO)c4c3=O)c2CO)cc1C(N)=O 143513295 INPAPZXYYQXVBJ-UHFFFAOYSA-N 460.534 2.772 0 1 JFAF Cc1nc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)C(C)C)[C@@H]3c3ccccc3OCCO)cc2)no1 169695633 UBYAYHAIOGZLSH-SFTDATJTSA-N 463.490 2.914 0 1 JFAF C[C@H](NC1=NC=N[C@H]2C(C(N)=O)=CCC=C12)c1cccc(NC(=O)c2ccc(N3CCOCC3)cc2)c1 169700722 NWDPAGBWBJBPGW-BVZFJXPGSA-N 498.587 2.977 0 1 JFAF CSCC[C@H](N)[P@](=O)(O)C[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 253700137 UHZNWYUJVMGIPV-PCCBWWKXSA-N 478.551 2.966 0 1 JFAF CCNC(=O)[C@H]1C[C@H](n2ccc3c(N[C@H](CC)Cc4sccc4Cl)ncnc32)[C@H](O)[C@@H]1O 299852985 CKQOOYMMAAPDKH-NMIJRNLDSA-N 478.018 2.998 0 1 JFAF in-man COc1cncc(N2CCc3nc(NC(=O)NCCc4cn(CC(F)F)cn4)sc3C2)c1 473134790 HWJKIOZTBRGENR-UHFFFAOYSA-N 463.514 2.935 0 1 JFAF CCOC(=O)[C@@H]1N(C)S(=O)(=O)c2ccccc2[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587846191 UFUCUDDPRZIRFT-ZPDQPEGFSA-N 497.386 2.932 0 1 JFAF COc1cccc2c3c(cnc12)CCN[C@]31C2=C(C(C)(C)C)NN(C(N)=O)[C@]2(O)c2ccccc21 963040343 WJIYRNLWBHXBOR-SVBPBHIXSA-N 471.561 2.991 0 1 JFAF CNc1cc(Cl)ncc1[C@@H]1N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21 963666104 JKLBVBAPXRCDDA-QNWVGRARSA-N 480.952 2.898 0 1 JFAF [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4C)C[C@H]3CO2)c1Cl 1772643915 NLMBZZIKNWAHOZ-LPHOPBHVSA-N 496.934 2.536 0 1 JFAF COc1ccccc1CCn1cnc2sc3c(c2c1=O)CCN(C(=O)N1CCOCC1)C3 1857618068 UIXFHCMVAQPTDF-UHFFFAOYSA-N 454.552 2.520 0 1 JFAF C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@@]5(O)C[C@@H](O)[C@@H](O)[C@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C 2356500159 OJOIREGWGDMNGQ-IULVNBDSSA-N 464.643 2.850 0 1 JFAF CN1C(=O)[C@@]23C[C@H]4C(C)(C)[C@]5(C[C@]41CN2CC[C@]3(C)O)C(=O)Nc1c5ccc2c1OCCC(C)(C)O2 2356595401 FOUXCMCQWRXWDI-ODYGSEORSA-N 495.620 2.673 0 1 JFAF NC(=O)C1CCN([C]2C=C(c3noc([C@H]4CCCN4Cc4ccc(F)c(F)c4)n3)C=CN2)CC1 2356676203 PHHRQIRQRFCLKN-HXUWFJFHSA-N 469.516 2.872 0 1 JFAF COC(=O)c1cc2cc(OC)c(-c3c(OC)cc4cc(C(=O)OC)oc(=O)c4c3O)c(O)c2c(=O)o1 2356789973 DYUVWTNEEMIGEG-UHFFFAOYSA-N 498.396 2.568 0 1 JFAF C[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 787148 VOXVOZKQQBRZRA-GCJKJVERSA-N 499.011 2.573 0 1 JFAF COC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1C/C1=C\n1cnc2c(N)ncnc21)Oc1ccccc1 13911658 PZIVWEXKLFIBPR-VBCDDDELSA-N 458.415 2.624 0 1 JFAF CC1CCN(S(=O)(=O)c2ccc3ncn(CC(=O)Nc4ccc(F)cc4)c(=O)c3c2)CC1 20104508 XOINBBJKAOOPAE-UHFFFAOYSA-N 458.515 2.595 0 1 JFAF CN1C(=O)[C@@H](Cc2ccc(C(=N)N)cc2)Oc2cc(N(Cc3ccccc3)C(=O)C(=O)O)ccc21 40891754 WXRVSUTWMXDAIX-JOCHJYFZSA-N 472.501 2.555 0 1 JFAF COc1nc(OC)nc(Sc2ccccc2C(=O)N[C@@H](C)C(=O)OCc2ccccc2)n1 72122730 ISMRZBODVVJILH-AWEZNQCLSA-N 454.508 2.902 0 1 JFAF COCCCN[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 82181945 STKQLHJZWCNVHJ-XMMPIXPASA-N 486.657 2.733 0 1 JFAF COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@@H](C)[C@H](O)c3ccccc3)N(C(=O)c3cnccn3)C2)c1 82213834 ZHDRNHANZCTUPJ-DMGDPNCRSA-N 490.560 2.523 0 1 JFAF COC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3C(=O)N2C)O1 95868033 QOIMCQVGUSYUFV-LKUPVBHCSA-N 492.525 2.570 0 1 JFAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccc(F)cc2)O1)NC1Cc2ccccc2C1 95885666 GYEWYSJKVPWBAD-FQUZAXHOSA-N 497.567 2.641 0 1 JFAF O=C(O)C(=O)Nc1ccc(C[C@@H](c2nc3ccccc3o2)S(=O)(=O)NC(=O)c2ccccc2)cc1 96258525 IJDLNMTUHVMZCI-FQEVSTJZSA-N 493.497 2.895 0 1 JFAF CC(=O)c1nc(CNC(=O)[C@@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)NCCCCN2CCCC2)C32CC2)cs1 168301180 FAVSLXGOTFAVQT-PLACYPQZSA-N 470.639 2.783 0 1 JFAF COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NC(=O)OC(C)C)C(C)C)ccc1OC 204864030 UUJUENWLYDDNIE-VQTJNVASSA-N 465.591 2.684 0 1 JFAF CN(C)C(=O)CN(C)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1 225149196 JKUJGQUZOGRFRN-LBPRGKRZSA-N 496.618 2.989 0 1 JFAF CO[C@@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6C[C@@H](O)[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)O[C@@H]1C 238809088 IYJMSDVSVHDVGT-UKADFTJWSA-N 794.976 2.872 0 1 JFAF COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(Br)c(F)c3[nH]2)[C@@H](C)O)cc1 586937234 LJKJOWOGHSKLAQ-PSLIRLAXSA-N 458.309 2.874 0 1 JFAF COC(=O)c1ncn(C[C@]2(c3ccc(F)cc3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1C(=O)OC 587427067 GFCGSTWGRJWHMR-CRICUBBOSA-N 480.448 2.947 0 1 JFAF COc1cc2c3c(c1)O[C@](C)(c1ccc(S(=O)(=O)N(C)CCCC(=O)O)cc1)[C@@H](C2)C3=O 587448636 KTWFNUJKIUXQNF-FDDCHVKYSA-N 459.520 2.843 0 1 JFAF CCOC(=O)[C@H]([C@@H]1CCS(=O)(=O)C1)[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587613931 QENOPGAYLBEIEH-OFITYZOYSA-N 460.504 2.727 0 1 JFAF CN1CCN(S(=O)(=O)c2cccnc2-n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)CC1 587660832 HFVHXXWVURZZTJ-UHFFFAOYSA-N 479.537 2.523 0 1 JFAF OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@@H]4C[C@@H]5C[C@@H]5C4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O 1772610971 WDBIPGHUEJEKTC-YNAWBRADSA-N 460.954 2.623 0 1 JFAF C[C@@]12[C@@H](OC(=O)c3ccccc3)C[C@](C)(O)[C@](C)(C=CC3=CC(=O)OC3)[C@H]1CC[C@H](O)[C@]2(C)O 2356489911 OLMPIDWZCBHRNQ-DVNHUBQVSA-N 470.562 2.941 0 1 JFAF CC1=C[C@H](CNS(=O)(=O)Cc2ccccc2)[C@@H](C(C)C)C[C@H]1CC(=O)NCCN1CCOCC1 2356622416 FWYGXYNPFKFXSC-ISJGIBHGSA-N 491.698 2.799 0 1 JFAF CC(=O)OCC=C(C)CC[C@H](O)[C@@](C)(O)C[C@H]1C=C(CCC=C(C)COC(C)=O)C(=O)O1 2356632727 PYHNWCDPXQSNQA-GPXNEJASSA-N 452.544 2.919 0 1 JFAF C[C@@H]1CN2[C@H](O)[C@@]34C[C@]5(C(=O)Nc6c5ccc5c6C(=O)CC(C)(C)O5)C(C)(C)[C@@H]3C[C@@]2(C1)C(=O)N4C 2356686358 BZDSGPYPWVHLIA-ASOAARJBSA-N 493.604 2.680 0 1 JFAF CC(=O)Oc1cc(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)cc(OC(C)=O)c1OC(C)=O 12601427 QNETWVHZMYKNJF-UHFFFAOYSA-N 487.505 2.704 0 3 JFAF CCN1CCN(CCNC(=O)CCc2c(C)c3c(C)nn(-c4cccc(C)c4)c3n(CC)c2=O)CC1 22938982 UWBGGUVHCLJSLG-UHFFFAOYSA-N 492.668 2.819 0 3 JFAF COc1ccc2c(c1OC)C(=O)O[C@H]2N1C(=O)CC[C@@H]1C(=O)NCCc1c[nH]c2ccccc12 2152018 INSZIQDEHIQSRR-HOYKHHGWSA-N 463.490 2.704 0 1 JFAF biogenic CC(=O)N1CCC(Oc2ccc([C@@H](Oc3ccc4c(c3)CN(C(=N)N)CC4)C(=O)O)cc2)CC1 13782199 BJPVWSFKCREITM-HSZRJFAPSA-N 466.538 2.533 0 1 JFAF CC(C)Cn1c(Cc2nc3ccccc3[nH]2)nc2ccc(C(=O)N[C@@H](CP(=O)(O)O)C(=O)O)cc21 13860274 SLYQXZVIAACVML-SFHVURJKSA-N 499.464 2.520 0 1 JFAF CC(=O)OC[C@]12[C@@H](C[C@@H](OC(C)=O)C[C@@]13CO3)[C@@](C)([C@@H]1C[C@@H]3C=CO[C@@H]3O1)[C@@H](C)C[C@H]2OC(C)=O 14773255 QPZJPRFBKONNBN-LSRDJDMESA-N 492.565 2.900 0 1 JFAF biogenic CC(C)c1csc(CCc2ccn3c(=O)c(/C=C/C(=O)O)c(N4CC[C@H](O)C4)nc3c2)n1 27527050 LERCYFHMEQLWJJ-NBUZRDOWSA-N 454.552 2.728 0 1 JFAF NC(=O)C1(N2CCC(n3c(=O)c(N4C[C@@H]5CNC[C@@H]5C4)nc4ccccc43)CC2)CCCCCCC1 59111239 FCFVNOSRINIULQ-OYRHEFFESA-N 492.668 2.657 0 1 JFAF CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3F)ccc2OC[C@@H](C)NC[C@H]1C 95687606 OBJQMGMEOLCCIR-ZOCZFRKYSA-N 479.574 2.720 0 1 JFAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(C)(=O)=O)ccc2O[C@H]1CN(C)CC1CCCCC1 95826711 LTNHNOIOHRFJQX-BSRJHKFKSA-N 481.659 2.790 0 1 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)C3CC3)c2O[C@H]1CN(C)Cc1ccncc1 95846783 CIQLLJCJRZBCNS-PNCHPQGNSA-N 466.582 2.782 0 1 JFAF COC(=O)C1=CN(CCCC(=O)O)[C@H]2OC[C@H]3[C@@H]2[C@@H]1C[C@H]1c2[nH]c4ccccc4c2CCN13 143267773 ZHQVCEPGBHSXNA-LSNXLUPQSA-N 451.523 2.665 0 1 JFAF O=C(Nc1ncc(Br)s1)[C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)NC1CCNCC1)C21CC1 168305128 KVNGOMZRCACJJS-AYRXBEOTSA-N 451.390 2.541 0 1 JFAF CN(C)S(=O)(=O)c1ccc(-c2ccc3ncc(-c4ccc(S(=O)(=O)N(C)C)cc4)n3n2)cc1 169306698 FQDOYASQBBRXKF-UHFFFAOYSA-N 485.591 2.564 0 1 JFAF O=C1[C@@H]2[C@H]3CC[C@@H]([C@@H]4CC[C@H]34)[C@H]2C(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 253733663 ZCZUBGDGYWIBGQ-QDJVIIKBSA-N 458.006 2.699 0 1 JFAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H]2CCCC[C@H]2O)N(C(=O)CCNC(=O)OCc2ccccc2)C1 299874072 AURHAMHMTLJDJC-KAOXLYBCSA-N 489.613 2.509 0 1 JFAF C[C@@H]1CCC=C2C[C@@H]3OC(=O)[C@H](CN4CCN(Cc5ccc6c(c5)OCO6)CC4)[C@@H]3[C@H](O)[C@]21C 504735933 OSFUKEIVCIPOJC-ABYXLOJJSA-N 468.594 2.818 0 1 JFAF biogenic 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103228804 VVVGZTGKMJOGEW-BJJXKVORSA-N 488.395 2.832 0 1 JFAF C[C@H](C(=O)NC1[C@@H]2CC3C[C@@H]1CC(O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 113355953 RSIROJJHJFVYIR-SXFVVYFTSA-N 452.521 2.667 0 1 JFAF NC(=O)n1cc(NC(=O)N2CC[C@@H](O)[C@H]2C(=O)NCc2ccc(Cl)s2)c2ccccc21 148094010 MFTGQFWQXDDTBY-WBVHZDCISA-N 461.931 2.567 0 1 JFAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(NCc4ccc(Cl)c(Cl)c4)nc23)N1 205043984 VNEUBCMALCBPOJ-NSIKDUERSA-N 459.297 2.798 0 1 JFAF CCOC(=O)c1nc(CN2CCC(CNC(=O)c3n[nH]c4ccc(OC)cc34)CC2)cs1 220822762 OYBVLGCDIMQTKJ-UHFFFAOYSA-N 457.556 2.847 0 1 JFAF CC[C@H](C)[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 299882104 PERKEOHEURRJPL-BUUDZMLXSA-N 492.620 2.555 0 1 JFAF CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4c(Cl)ccnc4[nH]3)cccc12 586933984 AIPQOVZEFMQPOX-HNNXBMFYSA-N 472.958 2.726 0 1 JFAF COc1nccc2nc(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)[nH]c12 587139616 MCSXFVPDGMKFRK-UHFFFAOYSA-N 471.308 2.556 0 1 JFAF O=c1c2cc(Cl)ccc2cnn1C(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 587654486 JYYZUEAFDOMWRL-UHFFFAOYSA-N 499.401 2.969 0 1 JFAF O=C(CS(=O)(=O)Cn1cc(Cl)cn1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587658041 ITMFXMRDFSQMPL-UHFFFAOYSA-N 478.864 2.904 0 1 JFAF COC(=O)[C@@]1(CC(=O)c2cccn2C)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962927631 WTYAVPOBGWUICD-CPJSRVTESA-N 464.474 2.763 0 1 JFAF CCOC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)CC[C@]12N[C@H](C(=O)O)Cc1ccc(O)c(C)c12 963528501 SWEUHONWCGGRGX-KCYKTTMJSA-N 462.543 2.705 0 1 JFAF Cc1c([C@@H](O)CN2CCN3C[C@H](c4ccc5c(c4)C[C@@H](C)OC5=O)C[C@H]3C2)ccc2c1COC2=O 1772621980 CZEDAOWAPZKNGB-WYMULPSZSA-N 476.573 2.974 0 1 JFAF Cn1nccc1CNC(=O)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F 1772628457 KRZNCIOIWCUTGV-PXNSSMCTSA-N 466.513 2.990 0 1 JFAF CNC(=O)c1ccc(CC(=O)Nc2ccc(-n3c4c(c5nc[nH]c(=N)c53)CCC4)cc2OC)cc1 1857540367 NSLBXRPGTHAOQW-UHFFFAOYSA-N 470.533 2.871 0 1 JFAF C[C@@H]1O[C@H](n2c(C3=Nc4ccc(Cl)cc4C3=O)c(O)c3cc(Cl)ccc32)[C@H](O)[C@@H](O)[C@H]1N 2356343485 QEDDYPGFZGCYCZ-CFDSORHNSA-N 476.316 2.937 0 1 JFAF CC=C(CCO)C(=O)OC(C)(C)[C@@]1(CC2=CN[C](N)C=C2)Cc2cc3ccc(=O)oc3cc2O1 2356856447 MDEJTCINRFNOHQ-AREMUKBSSA-N 465.526 2.999 0 1 JFAF O=C1NC(=O)[C@H](CC(=O)N(Cc2cccs2)C2(C(=O)NC3CCCCC3)CCCCC2)N1 8690857 IFBARWPOZCJULW-SFHVURJKSA-N 460.600 2.827 0 3 JFAF C/C=C/C(=O)N1C[C@]2(CC(c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)=NO2)C[C@@H]1C(N)=O 13478993 ICDYPVCEZMQVJD-IRHXJKOWSA-N 496.951 2.883 0 3 JFAF Cc1c2cnn(CC(=O)N3CCC4(CC3)OCCO4)c(=O)c2c(C)n1Cc1cccc(Cl)c1 15941254 NTMYBCLRWKIEDV-UHFFFAOYSA-N 470.957 2.882 0 3 JFAF CCc1nc2ccc(C(=O)N3CCN(C(C)=O)CC3)cn2c1N(CCC(C)C)CCN(C)C 61902912 FWCUOPVVZDIXBT-UHFFFAOYSA-N 456.635 2.615 0 3 JFAF CCN1C(=O)[C@H]2CC(=O)[C@@H]3[C@@H](CN(S(=O)(=O)c4ccc(C)cc4)[C@H]3c3ccccc3F)[C@H]2C1=O 95569231 OBNRGFHVDHAUBU-VRIGVRMUSA-N 484.549 2.706 0 3 JFAF Cn1ncc(O)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O 13704594 MOMXOJMYNNYSSO-HNNXBMFYSA-N 462.289 2.885 0 1 JFAF CN1CCN(C(=O)CC[C@H](NC(=O)c2cccc(Cl)c2)C(=O)NCCC(C)(C)C)CC1 27983589 HPVQNTNZHLYGSS-IBGZPJMESA-N 451.011 2.545 0 1 JFAF CCCC[C@H](C)[C@@H]1CC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C)C(=O)N[C@H]([C@H](C)CC)C(=O)O1 42876792 VEELKRGSLCNVAR-LDNILOCCSA-N 487.641 2.891 0 1 JFAF biogenic CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CC(C)C 82235316 HTWWWLJDOHVMJK-DHIUTWEWSA-N 472.630 2.749 0 1 JFAF CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2OC[C@@H](C)N(C)C[C@H]1C 95688478 BXKRIFOMXVJDTH-PNCHPQGNSA-N 475.611 2.923 0 1 JFAF O=S(=O)(c1ccccc1)N1CCCCN2[C@@H](CO)[C@H](c3ccc(-c4cncnc4)cc3)[C@@H]2C1 95874102 PCFAVEZINIGRQN-CCDWMCETSA-N 464.591 2.757 0 1 JFAF COc1ccccc1CNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccccc2)O1 95884960 KHVVARGQEBVRBN-HYVLGVRCSA-N 483.565 2.543 0 1 JFAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1)N1CCCCC1 95886186 HURMRIMVKSDOLW-NCYKPQTJSA-N 465.978 2.884 0 1 JFAF Cc1ccc(S(=O)(=O)NCC[C@H]2CC[C@H](NC(=O)Nc3ccccc3F)[C@H](CO)O2)cc1 95905736 KOOQVDHPRMSONO-CZAAIQMYSA-N 465.547 2.533 0 1 JFAF CCN(CC)CCCn1c(=O)/c(=C/c2ccc(F)cc2F)s/c1=C1\C(=O)Nc2ccccc21 101746084 SIIXPGZBOJXZGU-MRAJOONFSA-N 469.557 2.900 0 1 JFAF CC(=N)[PH](O)(O)C[C@H](CCCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O 169729429 ZNCKCQFPCKMNBK-CVDCTZTESA-N 484.537 2.881 0 1 JFAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(Oc4cc(C(F)(F)F)ccc4F)nc23)N1 205027845 ZPFYYUWASBRBTG-XGICHPGQSA-N 463.351 2.829 0 1 JFAF CC(C)C(=O)N[C@@H](c1nnc(CNS(N)(=O)=O)o1)c1nc2ccc(-c3ccccc3)cc2s1 206771634 NQOPDMVRWMCFFD-SFHVURJKSA-N 486.579 2.501 0 1 JFAF CCOC(=O)CN1C(=O)CN(C(=O)C[C@H](N)[C@H]2CCc3cc(F)c(F)cc32)Cc2ccccc21 473170125 QGFUSLWPORKCNF-UWJYYQICSA-N 471.504 2.651 0 1 JFAF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2ccc(-n3cnnn3)cc2[nH]1 586937494 PXTXZMOVSWFDSN-QGZVFWFLSA-N 457.585 2.928 0 1 JFAF Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1 586945348 GYWZXCHLAWYZJJ-LJQANCHMSA-N 470.595 2.828 0 1 JFAF CN(C)CCN1CCN(c2nc(-c3ccncc3)nc3c2CN(Cc2ccccc2)CC3)CC1 653798213 BEGMBCDYXDJUIQ-UHFFFAOYSA-N 457.626 2.781 0 1 JFAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2cnc(C(F)(F)F)nc2)C[C@@H]1c1cccc(F)c1 1772655944 YOUXCVANNNBNNI-GOSISDBHSA-N 486.491 2.849 0 1 JFAF C=CC(=O)Nc1cccc(N=c2[nH]c(Nc3cccc4c3COB4O)ncc2C(F)(F)F)c1 1911576591 PPCCQLHDZRYWRE-UHFFFAOYSA-N 455.205 2.747 0 1 JFAF CC=C(CO)C(=O)O[C@@H]1Cc2c(c(-c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)OC1(C)C 2356322595 RBBADOBWHMYJAS-LJQANCHMSA-N 482.485 2.927 0 1 JFAF COc1cc([C@@H]2Oc3c(OC)cc4ccc(=O)oc4c3O[C@@H]2COC(C)=O)cc(OC)c1O 13400310 SWUVXRNRQZCWMH-XLIONFOSSA-N 458.419 2.969 0 1 JFAF biogenic CC1(C)C(=O)[C@]2(O)CC3=CCC[C@]4(C)C3=C(C(=O)O[C@@H]4c3ccoc3)[C@]2(O)[C@]2(C)OC(=O)C[C@H]12 15148335 WUQGZJQZKDLECQ-YIHBUIFXSA-N 468.502 2.697 0 1 JFAF endogenous,in-man CC[C@H](C(=O)NC1[C@H]2CC3C[C@@H]1CC(C(N)=O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 34632092 WXXRNZHKHFPXPP-OFFRIDMQSA-N 493.574 2.797 0 1 JFAF N=C(N)NCCC[C@@H](NC(=O)c1cnc2ccccc2c1)C(=O)NCc1ccc(C(F)(F)F)cc1 38149854 ZYTSSSRUWHVSME-HXUWFJFHSA-N 486.498 2.932 0 1 JFAF CCOCCn1nc(CC)c2nc(N3CCC[C@H](C(N)=O)C3)nc(Nc3cc(C)ccn3)c21 49126233 GXZQZXDEHAFIGK-INIZCTEOSA-N 452.563 2.574 0 1 JFAF CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(-n3cccn3)c2)CCOCC1 64513461 UDAQMKVSZXLZGC-LOSJGSFVSA-N 484.547 2.854 0 1 JFAF Cc1ccc(C(=O)NCCO)cc1-n1cnc(OCc2ccc(F)cc2F)c(Br)c1=O 72175392 IQMVOVPKAFAHFK-UHFFFAOYSA-N 494.292 2.883 0 1 JFAF CC(C)C(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccco2)nn3CC(=O)NCc2ccccc2)C1 82201313 AOAOERLESJMILG-UHFFFAOYSA-N 473.533 2.842 0 1 JFAF C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccncc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O 95709308 NXXOCRRXVSJYLQ-NEXDUCBOSA-N 473.595 2.656 0 1 JFAF C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)CCC(F)(F)F)ccc2O[C@H]1CN(C)C 95847901 KUNCVPRJUHPEOE-DOXZYTNZSA-N 459.509 2.678 0 1 JFAF COC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NS(=O)(=O)c4cccc(F)c4)cc3C(=O)N2C)O1 95889074 BVHGDLJKDXBORL-SCWSEQNSSA-N 492.525 2.570 0 1 JFAF CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCc3ccc(Cl)cc3)O[C@@H](CO)[C@H]1O2 95900211 JQYAUOPJHODSNH-NARIEAHCSA-N 487.984 2.541 0 1 JFAF CN1CCN(c2cccc(Nc3nc4cncc(-c5ccc(S(C)(=O)=O)cc5)n4n3)c2)CC1 96169630 XNUMRPLPPUXQNR-UHFFFAOYSA-N 463.567 2.690 0 1 JFAF NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCCCCN1CCN(c2ccc(F)cc2)CC1 169310383 YWROARWYUITGEV-DEOSSOPVSA-N 452.574 2.947 0 1 JFAF Cc1cc(N)ncc1-n1c([C@H](C)Nc2nc(N)nc(N)c2C#N)nc2c(Cl)ccc(Cl)c2c1=O 220874707 HOHNTFDVJDSBDW-VIFPVBQESA-N 497.350 2.977 0 1 JFAF CC1=C(CO)C(=O)O[C@@H]([C@@]2(C)O[C@@]34CC[C@@H]2[C@@]3(C)CC[C@H]2[C@H]4C[C@@H](O)[C@@]3(O)CCCC(=O)[C@]23C)C1 255285749 YWJMSSUOWWLAFE-CNFVDQEHSA-N 488.621 2.836 0 1 JFAF C[C@H](Nc1cc(F)c(F)c(F)c1)c1cc(C(=O)N(C)C)cn2c(=O)cc(N3CCOCC3)nc12 299825533 DFYAJUKJZQHIIW-ZDUSSCGKSA-N 475.471 2.823 0 1 JFAF COc1cccc(-c2cc(-c3nc([C@@H](O)[C@H](O)[C@H](O)CO)c[nH]3)nc3c2oc2ccccc23)c1 587362419 HEGAOJBHUUVMHH-UEVCKROQSA-N 461.474 2.794 0 1 JFAF CCOC(=O)/C=c1\s/c(=C/c2ccc(C)o2)c(=O)n1CC(=O)c1ccc(Br)cc1 957875757 ITAJRAUUZWOAOC-PAUOAVIZSA-N 476.348 2.629 0 1 JFAF N=c1nc(N2CC[C@H]2c2nn3ccc(Cl)c3c(=O)n2-c2ccccc2)c(C(=O)C2CC2)c[nH]1 1857560076 ABQOSUIWBGFZEI-KRWDZBQOSA-N 461.913 2.885 0 1 JFAF CC[C@@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H]([C@H](C)CC)N(C)C)Oc2ccc(cc2)C=CNC1=O 1857628771 SUFYJRIKGVPYQN-FYXJZHGMSA-N 484.641 2.643 0 1 JFAF O=C(N[C@H]1CCN2C(=O)c3cc(-c4ccc(F)cc4F)ccc3NC(=O)[C@@H]2C1)c1cnccn1 8299980 HFPHGJXIGLASFJ-BTYIYWSLSA-N 463.444 2.777 0 1 JFAF biogenic CN(C(=O)CN(C)S(=O)(=O)c1cccc2nsnc12)c1ccc(Br)cc1 9692627 CFDIGPRYEABSEC-UHFFFAOYSA-N 455.359 2.737 0 1 JFAF N=C(NN)c1ccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)cc1 27714129 MDGUUQCANUIXCB-DEOSSOPVSA-N 493.633 2.921 0 1 JFAF NCc1cccc([C@@H]2CN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3F)C[C@@H]2CN)c1 40712710 BRXAJPBWAABESZ-YJBOKZPZSA-N 468.504 2.950 0 1 JFAF CC1(C)OC[C@]2([C@@H](O)CC(=O)O)[C@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321 40949836 SZSLZBYOLTYIOE-MSGMIQHVSA-N 488.533 2.658 0 1 JFAF CN(C)S(=O)(=O)c1cccc2c1OC[C@H](c1nc3ccc(-c4ccnc(N)n4)cc3[nH]1)C2 49067309 ZXVSXGAZIUIFKJ-OAHLLOKOSA-N 450.524 2.571 0 1 JFAF COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1OC[C@@H]1CCCNC1 62224533 MIILLJDRHFIRPF-HXUWFJFHSA-N 497.688 2.665 0 1 JFAF CCCCO[C@H]1C[C@@H](C(=O)NCCCSC)N(C(=O)CNC(=O)OCc2ccccc2)C1 82219642 GCBSHJVGUQWTKI-PMACEKPBSA-N 465.616 2.568 0 1 JFAF O=C(Nc1cc(F)ccc1F)N[C@@H]1C=C[C@@H](CC(=O)N2CCc3ccccc3C2)O[C@@H]1CO 95865026 VFYUOAWVFXISPO-CZTZKLFOSA-N 457.477 2.746 0 1 JFAF Cn1cnc(S(=O)(=O)N2CCCCN3[C@H](CO)[C@@H](c4ccc(-c5ccccc5F)cc4)[C@H]3C2)c1 95874763 OCCYCJPDBOZLNG-OYRHQHFDSA-N 484.597 2.840 0 1 JFAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2cccc(C(F)(F)F)c2)O1)NCc1ccncc1 95885420 BKDRKWVRDLNVBB-ACESQOTJSA-N 493.526 2.916 0 1 JFAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccccc2F)O1)NCc1ccc(Cl)cc1 95885579 WKBITZJDPTXERT-NNLJWKLDSA-N 490.959 2.935 0 1 JFAF O=S(=O)(N[C@@H]1CC[C@@H](CCn2cc(-c3ccc(F)cc3)nn2)O[C@H]1CO)c1ccccc1F 95905487 PJULHSGMQWRVAA-DSKINZAPSA-N 478.521 2.500 0 1 JFAF CCN(Cc1cccnc1)c1cccc(C(=O)N2CCc3ccc(OS(N)(=O)=O)cc3C2)c1 103301287 GJZGOHKIVLXDQJ-UHFFFAOYSA-N 466.563 2.889 0 1 JFAF Cn1cnc2cc(-c3ccc(N4CCOCC4)cc3)nc(NC[C@@H](O)c3ccccc3)c2c1=O 115625021 TUWBSMUUDLPODV-HSZRJFAPSA-N 457.534 2.978 0 1 JFAF Cc1cc(N2C[C@H]3CN(C(=O)c4c(F)cccc4-n4nccn4)C[C@@H]3C2)nc(C(F)(F)F)n1 166993033 BNHZMWOUKQLDIJ-KBPBESRZSA-N 461.423 2.732 0 1 JFAF Cc1ccc(N2C(=O)[C@@H](N[C@H](CO)CN3C(=O)C(=O)c4ccccc43)[C@H]2/C=C/c2ccccc2)cc1 169328144 WLOOWNSVYIGATE-HEPPYUIRSA-N 481.552 2.972 0 1 JFAF O=C1N=Nc2nc(CN3CCCN(S(=O)(=O)c4cccc(F)c4)CC3)nc3cccc1c23 169710183 OVYXKCAXICHHDA-UHFFFAOYSA-N 454.487 2.903 0 1 JFAF COc1ccc(C[C@@H]2COCCN2C(=O)c2cc(C)ccc2-n2nccn2)cc1-c1ncon1 205667172 PNRIERFKCYVVOG-GOSISDBHSA-N 460.494 2.718 0 1 JFAF OC[C@H]1O[C@@H](c2cc(Cc3ccc(C4CC4)cc3)c(Cl)c3c2OCCC3)[C@H](O)[C@@H](O)[C@@H]1O 206069766 UICPVKQRYRSFNO-HPWZOEIVSA-N 460.954 2.648 0 1 JFAF COc1ccc(C(=O)c2cccc(C=c3nc(O)c(=Cc4nc[nH]c4C(C)(C)C)nc3O)c2)cc1 254124710 KRWQIFPTCNUAAI-UHFFFAOYSA-N 470.529 2.806 0 1 JFAF C[C@H]1CCCC=C[C@@H]2C[C@H](OC(=O)CCC(=O)O)C[C@H]2[C@H](OC(=O)CCC(=O)O)C=CC(=O)O1 299809564 FQORATIVDWCNFI-ZWJWXYIHSA-N 480.510 2.794 0 1 JFAF Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)[C@@H](CC(C)C)C(=O)N2 299875136 CNMVMNABZPYIIV-ZODMCCGTSA-N 496.652 2.977 0 1 JFAF CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4c(Cl)c(Cl)cnc4[nH]3)CC2)CC1 586955054 DZUSJVKPHIOIKG-UHFFFAOYSA-N 475.402 2.578 0 1 JFAF COC(=O)[C@@H]1N(C)S(=O)(=O)c2ccccc2[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587370732 AXYIYQKZXZGZJD-UMXIMWEHSA-N 497.500 2.961 0 1 JFAF COc1cc2c3c(c1)O[C@@]1(C(=O)N(CCN4C(=O)c5ccccc5C4=O)c4ccccc41)[C@@H](C2)C3=O 587436954 WIPMUMUBCICCOU-WTYVLRPYSA-N 480.476 2.981 0 1 JFAF O[C@@](CN1CCC(c2nnc(-c3ccncc3)o2)CC1)(Cn1cncn1)c1ccc(F)cc1F 653751763 VSHMRWAIHFYIPQ-QHCPKHFHSA-N 467.480 2.769 0 1 JFAF CCOC(=O)c1ncc([C@]2(C)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1C(=O)OC 962728123 CJXZCFNKXLGTFK-KKSFZXQISA-N 450.413 2.954 0 1 JFAF O=C(O)[C@@H]1Cc2cc(F)ccc2C2(CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)N1 962899063 QFJCSVPEEZLUII-SFHVURJKSA-N 483.359 2.867 0 1 JFAF OC[C@H]1[C@H](Cc2ccnc(-c3ccccc3F)n2)[C@H](NCc2ccc3c(c2)OCO3)C[C@H]1O 2356624407 CFVFWRXGIOXFJD-SEIRJHJZSA-N 451.498 2.702 0 1 JFAF CCOc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(C3CC3)C(=O)[C@H]24)cc1 4128007 OQXOIXZETLRIHX-PUJHRNRVSA-N 479.577 2.786 0 1 JFAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(S(=O)(=O)c4ccc(F)cc4F)CC3)cc21 13360403 BOKVSUTVNBMHRI-UHFFFAOYSA-N 495.479 2.648 0 1 JFAF O=C1NC(=O)/C(=C/c2cc(I)c(O)c(I)c2)S1 13734223 IUWAJFUOHMKIES-CLTKARDFSA-N 473.029 2.925 0 1 JFAF O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1)[C@@H](O)CCCc1ccc(O)c(O)c1 14643002 HTRDCDOLHCJPEC-QTLGCAHFSA-N 498.484 2.892 0 1 JFAF biogenic COc1c(-c2ccc3c(c2)CC=C3CNS(C)(=O)=O)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C 59185614 NRKKCVNJJVPVTF-UHFFFAOYSA-N 495.601 2.988 0 1 JFAF CS(=O)(=O)Nc1ccc2nc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)oc2c1 84653057 FOXHUTRESMALLQ-UHFFFAOYSA-N 453.528 2.632 0 1 JFAF CCc1ccc(Cc2cc3c(cc2-c2ccccc2)CO[C@]32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 95556573 JNGSGYAKBOZRDI-DFLSAPQXSA-N 462.542 2.664 0 1 JFAF COc1ccc(NC(=O)Nc2ccc3c(c2)[C@@H]2C[C@@H](CC(=O)N(C)C)O[C@@H](CO)[C@@H]2O3)cc1 95900387 RNEATWJSKJKSLU-RAKJYXHLSA-N 455.511 2.812 0 1 JFAF O=C(NCC[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@H](CO)O1)C1CC1 95907462 JDRWJDRTHJASNY-PMVMPFDFSA-N 474.579 2.582 0 1 JFAF CCN1CCN([C@H]2CC[C@@H](NC(=O)c3cc4c(C)nn(C5CCOCC5)c4s3)CC2)CC1=O 114715548 ZHDGFRKNFZOICK-IYARVYRRSA-N 473.643 2.963 0 1 JFAF COCc1nc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)O 136334119 HXYNCTPULUXOER-KOLCDFICSA-N 477.370 2.955 0 1 JFAF CCc1cc(-c2noc(-c3cc(CC(C)C)nc(OC)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO 167078670 GZPOHEFIDDZOCD-NRFANRHFSA-N 498.580 2.725 0 1 JFAF CCOc1ccc(C[C@@H](N)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)c(F)c2)cc1 206312074 DYSQLBNPCSMIDI-FTJBHMTQSA-N 492.595 2.597 0 1 JFAF CCCCO[C@@H]1C[C@H](C(=O)N2CC[C@@H](NC(C)=O)C2)N(C(=O)/C=C/c2ccccc2OCC)C1 299887006 YEARXLCHRHDOJU-FXAFCYHXSA-N 471.598 2.622 0 1 JFAF Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3c(Br)ccnc3[nH]2)cc1 586940398 OVPWPKMDZPXEAV-HNNXBMFYSA-N 478.372 2.671 0 1 JFAF O=S(=O)(Cc1nc2ccc(S(=O)(=O)O)cc2[nH]1)Nc1ccc(N2CCCCC2)cc1 586950951 NMNHOTWHTHUIPS-UHFFFAOYSA-N 450.542 2.742 0 1 JFAF C[C@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4ccc(S(=O)(=O)N5CCOCC5)cc4[nH]3)cc2N1 587122241 AUJGPXZPTBOZKC-ZBEGNZNMSA-N 470.477 2.755 0 1 JFAF C[C@H]1[C@H]2C(=O)N[C@H](CSc3nnc(-c4ccco4)n3Cc3ccccc3)N[C@H]2S[C@H]1C(=O)O 618013027 MDQMJYYFEAMGPQ-PVHCOMRUSA-N 485.591 2.502 0 1 JFAF CC(C)[C@@H]1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1c1ncc(CO)c(C(F)(F)F)n1 653913903 QJGPMJDHZAMQSJ-INIZCTEOSA-N 476.496 2.882 0 1 JFAF CCc1cccc(N2CCN(C[C@H](O)CCNC(=O)c3ccc4c(c3)OCO4)CC2)c1Cl 1857579492 CAQIBAFXOSLMJP-LJQANCHMSA-N 459.974 2.934 0 1 JFAF CC1=C[C@H](CNS(=O)(=O)c2ccccc2)[C@H](C(C)C)C[C@H]1CC(=O)NCCN1CCOCC1 2356309793 NLWPNVZRCUPTNL-ZDXQCDESSA-N 477.671 2.658 0 1 JFAF O=C(CC[C@@H]1CNC(=O)[C@H]2C[C@H](NC(=O)Nc3cccc(Cl)c3)CN12)NCc1ccc(F)cc1 2356830274 JGDIVUAKLFIYPU-PWRODBHTSA-N 487.963 2.639 0 1 JFAF Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)N[C@H](C)c4ccc(F)cc4)CC3)ccc2s1 22932375 SPPQWKSEPYCVRT-DYESRHJHSA-N 486.613 2.979 0 1 JFAF O=C(N[C@@H]1CCN2C(=O)c3cc(-c4ccccc4F)ccc3NC(=O)[C@@H]2C1)C1CCNCC1 25203467 ULCOYCZJNROYAX-VGSWGCGISA-N 450.514 2.534 0 1 JFAF biogenic Cn1cnc(CC(=O)N2CCN(c3nccc(OCc4ccc(Cl)cc4Cl)n3)CC2)c1 28566244 JMGITMLELMVEAI-UHFFFAOYSA-N 461.353 2.987 0 1 JFAF CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@@]2(Cc3ccccc3[C@@H]2O)C1 40465593 WNXHVIVAWAFYPD-FMGHJNRGSA-N 474.605 2.831 0 1 JFAF CCOC(=O)c1sc(Nc2nc(N3CCOCC3)cc(N3CCC(N(C)C)CC3)n2)nc1C 40949736 SZYJACUTVVLZRV-UHFFFAOYSA-N 475.619 2.529 0 1 JFAF CCCCNc1nc2c(s1)C[C@H]1[C@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)NCCN(C)C 43553627 XMKCOFKAQJDZIO-YMJLIAMPSA-N 466.692 2.839 0 1 JFAF biogenic CNC(=O)c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1 45351722 MRLVEBYZUBUEBU-KGXGESDWSA-N 457.936 2.596 0 1 JFAF Cn1cnc(S(=O)(=O)N2CCCCN3[C@H](CO)[C@H](c4ccc(C5=CCCCC5)cc4)[C@@H]3C2)c1 95662077 LORQKYUIOYFOIJ-JBRSBNLGSA-N 470.639 2.991 0 1 JFAF CCCNC(=O)N1C[C@@H](O)COC[C@@H]2O[C@@H](CC(=O)NCc3ccc(Cl)c(Cl)c3)CC[C@H]21 95886951 UXFZTUSXOQXWDV-SMOSDQRPSA-N 488.412 2.729 0 1 JFAF C[C@H]1CN(C[C@@H]2CCOC2)[C@H](C)CN1C(=O)N1Cc2c(NC(=O)c3ccccn3)n[nH]c2C1(C)C 114181533 BDQBAAHGCMPUQQ-SQNIBIBYSA-N 481.601 2.659 0 1 JFAF CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2C[C@@H](O)[C@H](c3ccccc3)C2)CC1 117618634 ZCMYTEPEGVOXGO-OZROYSPXSA-N 469.611 2.743 0 1 JFAF CC(=O)c1cn(CC(=O)N2[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@@]3(CO)C[C@@H]23)c2ncccc12 148041569 DFBFUCZIEMDLQC-DFIYOIEZSA-N 498.942 2.700 0 1 JFAF CC(C)(C)Nc1c(F)c(S(N)(=O)=O)c(F)c(F)c1S(=O)(=O)CCc1ccccc1 209031135 CJDUPRNCZCQKOG-UHFFFAOYSA-N 450.504 2.978 0 1 JFAF COC(=O)C(=C/c1cc(OC)c(O)c(OC)c1)/C(=C\c1cc(OC)c(O)c(OC)c1)C(=O)OC 238770326 NFMILCHIRSUBCG-BGPOSVGRSA-N 474.462 2.945 0 1 JFAF N[C@H](C(=O)N1CCC(F)(F)C1)[C@H]1CC[C@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1 261164397 RMZXAQNHSDWZDH-XEZPLFJOSA-N 485.475 2.617 0 1 JFAF CC(C)CN(c1ccccn1)S(=O)(=O)c1ccc(OC2CCN(S(C)(=O)=O)CC2)cc1 299830967 ZKBCHSJYWPOSGZ-UHFFFAOYSA-N 467.613 2.736 0 1 JFAF COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H](C)[C@@H](O)c3ccccc3)N(C(=O)c3cnccn3)C2)c1 299887706 ZHDRNHANZCTUPJ-VCRBZLFYSA-N 490.560 2.523 0 1 JFAF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2c(O)nc(O)nc2[nH]1 587788345 YNLIHMOBRWSIOP-UHFFFAOYSA-N 454.395 2.738 0 1 JFAF CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc(OC(C)C)cc3)CC2)cc1OCC(=O)O 1772630272 NBPNKJFCWKHYFS-UHFFFAOYSA-N 476.551 2.651 0 1 JFAF C[C@@H]1O[C@H](OCCCCCC[C@H](O)CC(=O)O)[C@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12 2356344997 HYGXRAVBIUWTNN-MSTOAXKXSA-N 463.527 2.992 0 1 JFAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@@H]2C 2356409779 SIGPUMPELKNORY-JHTWGNKMSA-N 464.643 2.706 0 1 JFAF CC(C)[C@@H](O)[C@H](O)C[C@H](C)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 2356486670 ZYBNFYWETRVGHU-ABNIXWMJSA-N 466.659 2.531 0 1 JFAF COc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)N[C@H]2CCCCNC2=O)c(OC)c1OC 767642 PXBWWPCBUASLLY-DSKINZAPSA-N 467.522 2.589 0 1 JFAF CCO/C(O)=C1\C(COCCNc2n[nH]c(N)n2)=NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1 27648139 LBGOTEBYPFBEJC-DMEQXSTQSA-N 490.948 2.960 0 1 JFAF NC(=O)c1ccc2nc(-c3ccc(S(=O)(=O)Nc4ccc(N5CCOCC5)cc4)cc3)[nH]c2c1 38454329 GOKCVYMGCOUISL-UHFFFAOYSA-N 477.546 2.966 0 1 JFAF Cc1cc(Nc2nc(N3CCN(C(=O)Cc4ccc(F)cc4F)CC3)nn3cccc23)n[nH]1 66099180 XHTUTACCUMHKNS-UHFFFAOYSA-N 452.469 2.674 0 1 JFAF Cc1ncsc1CCn1c(=O)c(NC(=O)c2ccncc2)c2n(c1=O)C[C@H](Cc1ccccc1)N2 82205392 JQJGHUUBYFNLOF-IBGZPJMESA-N 488.573 2.702 0 1 JFAF COc1cc(CN2CCN(c3ccc(C(=O)NC4CC4)cc3)CC2)cc2c1O[C@H](C)C(=O)N2 96274141 OWJSXRWTVRXOQF-MRXNPFEDSA-N 450.539 2.629 0 1 JFAF CN[C@@H](CC(C)C)C(=O)N[C@H]1CC[C@@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@@H]21 96921266 MMDCSDUKHMRAQD-FCLVOEFKSA-N 461.550 2.855 0 1 JFAF C[C@@H]1CN(c2scnc2-c2nc3ccccc3[nH]2)CCN1C(=O)Cn1cccc2oc(=O)nc1-2 143734985 ZFULQWZHHVTMAU-CQSZACIVSA-N 475.534 2.678 0 1 JFAF CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3cccc(S(C)(=O)=O)c3)c2)c2cnc(N)nc21 169707807 NDWWHHMWGDGGSA-UHFFFAOYSA-N 492.561 2.805 0 1 JFAF COc1cccc(CNC(=O)c2nc3scc(NC(=O)Cc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1 202718668 ANZKOKJZQMPKFT-UHFFFAOYSA-N 492.513 2.803 0 1 JFAF Cc1ccc(C(=O)N2C[C@@H](C)OC[C@H]2Cc2cccc(-n3nccn3)c2)c(-n2nccn2)c1C 205667144 KZQTUXCCKNLSIX-XMSQKQJNSA-N 457.538 2.937 0 1 JFAF CCOC(=O)[C@H](CCc1ccccc1)N(C)[C@H](C)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)O 253693114 IPBPBZKYCUFDQW-YFXJRYMSSA-N 452.551 2.909 0 1 JFAF CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CC[C@@](O)(c3ccccc3)C2)CC1 261090448 DKEMEXONDOYSLT-WXVUKLJWSA-N 469.611 2.876 0 1 JFAF CS(=O)(=O)c1cccc(-c2ccc3ncc(-c4ccc(C(=O)N5CC[C@@H](O)C5)cc4)n3n2)c1 299840125 UNQYETNZWCSFKD-LJQANCHMSA-N 462.531 2.674 0 1 JFAF O=S(=O)(NCCc1nc2c(Br)cnc(Cl)c2[nH]1)c1ccc(Cl)nc1 586942462 LYCFXOSMCPQTJN-UHFFFAOYSA-N 451.133 2.943 0 1 JFAF CC(=O)Oc1ccc([C@]2(c3ccccc3C)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1 963225129 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CN(CCN(C)C(=O)n1ccnc1)C(=O)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12 653786042 ZRUQSPTVHFFFFL-UHFFFAOYSA-N 465.535 2.747 0 1 JFAF Cc1cnc(NC(=O)C2CC2)nc1-c1c[nH]c2c(NC(=O)[C@H](C)N3CCN(C)CC3)cccc12 1857599077 IMKONRLYDLGQAV-INIZCTEOSA-N 461.570 2.856 0 1 JFAF O=C(Nc1cccc(C(F)(F)F)c1)N[C@@H]1CO[C@@H]2[C@@H]1OC[C@H]2n1cc(-c2ccccn2)nn1 2356307653 JCAHALAHYCRKQV-MKXGPGLRSA-N 460.416 2.888 0 1 JFAF CCCCC[C@H](C[C@H](CCc1ccc(O)c(OC)c1)OC(=O)[C@@H](CNC)NC)OC(C)=O 2356387865 JZKGQKLOPSSBRB-QHAWAJNXSA-N 452.592 2.955 0 1 JFAF Cc1noc(C)c1NC(=O)Nc1cccc2c1O[C@@H](CN(C)C)[C@@H](C)CN([C@H](C)CO)C2=O 61947910 FSBHEWOVAMDJNA-KSMMKXTCSA-N 459.547 2.717 0 3 JFAF CCN1C(=O)C[C@]2(C1=O)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1ccccc12 13601196 LDPZHSDKQQSRSK-NRFANRHFSA-N 459.271 2.787 0 1 JFAF CNC(=O)NC1CCN(CC[C@@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1 26503671 RKVDJYGMZAFHDI-NRFANRHFSA-N 458.628 2.874 0 1 JFAF C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](CN)CC[C@]5(O)[C@@H]4CC[C@@H]3C2)C[C@@H](O)[C@@H]1O 36107880 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COc1ccc(CN(Cc2cc3ccccc3nc2OC)C[C@@H](O)CN2CCOCC2)cc1 96939086 MBEWZWBIVYOTBR-QHCPKHFHSA-N 451.567 2.947 0 1 JFAF NC(=O)[C@]12CC3C[C@@H](C1)[C@@H](OC(=O)N1CC[C@@H](Nc4ccnc(C(F)(F)F)n4)C1)[C@H](C3)C2 101371218 ZFXRAWMPGVEBDT-DZTUKARTSA-N 453.465 2.798 0 1 JFAF O=C(c1ccc(CNc2c(N3CCOCC3)c(=O)c2=O)cc1)N1CCC(c2ccccc2)CC1 102935834 ZGQKIGPYDMWDOQ-UHFFFAOYSA-N 459.546 2.751 0 1 JFAF CCOC(=O)[C@@H]1[C@H](c2cccs2)N(N=O)[C@H](c2cccs2)[C@H](C(=O)OCC)S1(=O)=O 103210900 OZXTWCVYNXZVHG-GEEKYZPCSA-N 472.566 2.867 0 1 JFAF Cn1cnc(S(=O)(=O)N2CC([C@H](NC(=O)c3ccc(Cl)cc3Cl)c3ccccn3)C2)c1 103262871 MJMFVYBPCMTBBD-IBGZPJMESA-N 480.377 2.914 0 1 JFAF C[C@H](Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)N1CCC[C@H](C(=O)O)C1 145981659 NVELFZVOVGFYMQ-OCCSQVGLSA-N 461.515 2.892 0 1 JFAF CN1CCN(c2ccc(C(=O)Nc3cccc(CNc4ncnc5c(C(N)=O)cccc45)c3)cn2)CC1 166958771 KXEJAEQUXNWZTK-UHFFFAOYSA-N 496.575 2.740 0 1 JFAF CO[C@H]1/C=C/[C@@H](C)CC[C@@H]2C[C@H](C[C@](O)([C@@H]3CSC(=O)N3)O2)OC(=O)/C=C(\C)CC[C@@H]1O 169290614 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CCCCOC(=O)COC(=O)[C@@H]1CCCN(C(=O)c2coc(-c3ccc4c(c3)OCO4)n2)C1 82088144 FUQNNQKJVPFCMV-MRXNPFEDSA-N 458.467 2.809 0 1 JFAF Cn1c(=O)c2c(ccn2CC(=O)Nc2nc(-c3ccc(F)c(C(F)(F)F)c3)cs2)n(C)c1=O 82149903 DTXASEKLDRHEQO-UHFFFAOYSA-N 481.431 2.959 0 1 JFAF CN(C)C[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2cc(C(F)(F)F)nn2C)cc1 84706213 IKESVXSTVGYURB-OAHLLOKOSA-N 473.521 2.796 0 1 JFAF CCN(CC)CCCn1c(=O)/c(=C\c2ccc3c(c2)OCO3)s/c1=C1\C(=O)Nc2ccc(C)cc21 101743963 VRJNUEUNSQYBJB-IOMLJYNVSA-N 491.613 2.659 0 1 JFAF COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)n2nc(C3(C(=O)N4CCOCC4)CC3)nc12 113276879 ZMTLJBBFLKCDCR-UHFFFAOYSA-N 490.347 2.756 0 1 JFAF O=C(c1c(F)cccc1-n1nccn1)N1C[C@H]2CN(c3cnc4cc(F)c(F)cc4n3)C[C@@H]2C1 116822214 JIHCBHCGOFCYCV-ZIAGYGMSSA-N 465.439 2.836 0 1 JFAF CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4C[C@H]5C[C@@]5(N)C4)cn3)nc2n1C1CCCC1 118584952 MUAJELARGSOWPS-CRICUBBOSA-N 474.569 2.560 0 1 JFAF N#Cc1ncc2nc1OCC=CCOc1ccc(OCCCCN3CCOCC3)cc1NC(=O)N2 253656712 XNQBWMLCKVAVBB-UHFFFAOYSA-N 480.525 2.811 0 1 JFAF CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cc5cn[nH]c5cc4[nH]3)cccc12 586937861 VATSSGVEKRHTOG-LJQANCHMSA-N 477.550 2.553 0 1 JFAF CCOC(=O)[C@H]([C@@H]1CCS(=O)(=O)C1)[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587843266 HXXBIPMAYMIZCX-PPXGNENGSA-N 462.381 2.952 0 1 JFAF CN(C)C(=O)c1ccc2c(c1)[C@@H](c1ccc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)o1)NCC2 962927292 PUPHBDFJQJJGPW-VWLOTQADSA-N 495.601 2.904 0 1 JFAF COc1cc(CN(CCO)[C@H](C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O 1772606315 ZGNRLTGGOSKUOW-GOSISDBHSA-N 468.550 2.713 0 1 JFAF CC(=O)O[C@@H]1C=C(C(=O)O)C[C@@H](OC(=O)Cc2ccccc2)[C@H]1OC(=O)Cc1ccccc1 2356436351 JHTABOCXBXYJMQ-LGVFNWMJSA-N 452.459 2.642 0 1 JFAF CSc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)c1 15936335 UZKCTQHRBUJJKQ-UHFFFAOYSA-N 461.565 2.779 0 3 JFAF Cn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4ncccn4)CC3)c(C(F)(F)F)c21 836917 JLHLNTZJNYYLIK-UHFFFAOYSA-N 451.380 2.511 0 1 JFAF O=C1CC2(CCCC2)[C@@H](O)C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1 1545114 JFLFNSMJIVQGSO-NRFANRHFSA-N 456.612 2.879 0 1 JFAF CCOc1c(OC)cccc1[C@@H]1CN2C(=O)CN(CCO)C(=O)[C@@]2(C)c2[nH]c3ccccc3c21 2138476 DMOFDNGZXFOIKQ-HFJWLAOPSA-N 463.534 2.599 0 1 JFAF biogenic O=c1[nH]c2ccccc2c(=O)n1CCCN1CCN(c2ccccc2OCC(F)(F)F)CC1 13490009 LOSOVXONSYGDJN-UHFFFAOYSA-N 462.472 2.843 0 1 JFAF COc1cccc(-n2c(=O)n(CC[C@@H](N)c3ccccc3)c(=O)n(Cc3c(F)cccc3F)c2=O)c1 28117198 DWLZHBXWLJGLLK-HSZRJFAPSA-N 494.498 2.586 0 1 JFAF COc1cc(C(=O)c2ccc(-c3csc(NC(=O)CN)n3)cc2-n2cncn2)cc(OC)c1OC 64513115 JZSQWKWWHZAKEJ-UHFFFAOYSA-N 494.533 2.545 0 1 JFAF O=C(O)CC[C@@H](NC(=O)c1ccc(NCc2ccc(/C=C3\SC(=O)NC3=O)cc2)cc1)C(=O)O 72109332 VHFFPUOZBGXAFH-LVSMMTLPSA-N 483.502 2.670 0 1 JFAF CCCCC(=O)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(=O)N[C@@H](CC)COC)C1 82201207 YJAIKJVKFBCXQZ-KRWDZBQOSA-N 471.602 2.608 0 1 JFAF COC(=O)Cn1c(=O)c(NCc2cccc(OC(F)(F)F)c2)c2n(c1=O)[C@@H]1CCCC[C@H]1N2 82205855 DTDCQKSHRCJVNF-HUUCEWRRSA-N 468.432 2.603 0 1 JFAF CCC(=O)N(C)C[C@@H]1Oc2ncc(-c3cccc(OC)c3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95702750 DYYSHBLUXGZQFY-JKSBSHDWSA-N 455.555 2.846 0 1 JFAF CCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]2N1Cc1ccc2c(c1)OCO2 95880374 SRWNFVBJFSUMTI-MSNAGZIKSA-N 487.556 2.544 0 1 JFAF COc1ccc(-c2ccc3n(c2=O)C[C@@H]2[C@@H](CO)[C@H](C(=O)O)[C@H]3N2C(=O)c2ccccc2F)cc1 95881580 HJRLJVUTEJWJEN-QQUTXWOLSA-N 478.476 2.552 0 1 JFAF CO[C@H](CN(C)C(=O)C1CCOCC1)[C@@H](C)CN(C(=O)Nc1ccc(F)cc1)[C@@H](C)CO 95899163 OIIKGOKDOCINHJ-XGHQBKJUSA-N 453.555 2.577 0 1 JFAF O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccc2c(c1)OCO2 95900532 LBWAYGFZRYCTOK-NNMBSPQGSA-N 494.544 2.855 0 1 JFAF CC[C@@H](NC(=O)N1CC(=O)NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)o1 96272346 XPPYFTAZCVOZRC-UKRRQHHQSA-N 477.901 2.618 0 1 JFAF C[C@@H](C1CCN(C(=O)c2ccc(C(=O)N3CCC(N4CCCC4)CC3)cc2)CC1)N1CCN(C)CC1 96284357 FXWBIHHMEPMHME-QHCPKHFHSA-N 495.712 2.875 0 1 JFAF CC(C)=C1[C@@H]2C=C[C@@H]1[C@@H]1C(=O)N(CCCCN3CCN(c4cncc(Cl)n4)CC3)C(=O)[C@H]12 169367039 NKIPFKDLBWSFQM-FHQLIMNDSA-N 455.990 2.786 0 1 JFAF Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@H]2NCCO[C@@H]2CC1 169699448 JUTZSNPFHQLFAF-GDBMZVCRSA-N 489.552 2.614 0 1 JFAF CCOC(=O)[C@H](OC(=O)c1cnn(C)c1)[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587768084 ZTIQIULRWHAUHW-LFBSBKMHSA-N 468.323 2.860 0 1 JFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(S(=O)(=O)NCCC(=O)O)cc2)N1 587843318 YNGQVEYVUIVVDB-JEOXALJRSA-N 471.348 2.965 0 1 JFAF C[C@]12CC[C@H]3O[C@@H](CN)OC[C@]3(C)[C@H]1CC[C@@H](O)[C@H]2CC(=O)NCc1cc(F)cc(F)c1 2356822440 FVPGZXBKVWPQGP-UXXNGQCPSA-N 452.542 2.865 0 1 JFAF CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)[C@](C)(OC(C)=O)[C@]23CC[C@]2(CO[C@@H](O)C2)O3)C1(C)C 2356840282 MPPPYZOTPKJOFM-ZHOUSYAYSA-N 452.544 2.682 0 1 JFAF O=C1CN2Cc3cc(OCCCC(=O)N4CCN(CC5CCCCC5)CC4)ccc3NC2=N1 13725983 UXXHMDVOJBATJP-UHFFFAOYSA-N 453.587 2.694 0 1 JFAF Cc1noc2ncnc(N3CCC[C@H](C(=O)NCCCN4CCN(C5CCCCC5)CC4)C3)c12 21533195 MLUDHGWHJGGGMN-FQEVSTJZSA-N 469.634 2.599 0 1 JFAF Cn1nnnc1C(/C=C/[C@@H](O)C[C@H](O)CC(=O)O)=C(c1ccc(F)cc1)c1ccc(F)cc1 25984563 HPFIYXJJZZWEPC-ONNQBUSKSA-N 456.449 2.590 0 1 JFAF COC(=O)[C@H](CCCCNC(=O)c1cccc(OC)c1OC)NC(=O)c1cccc(OC)c1OC 45506106 RBQVVQYUWJSXQZ-SFHVURJKSA-N 488.537 2.593 0 1 JFAF CS(=O)(=O)CCCn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC3CCOCC3)nc21 71329796 JJBGSJULKAXNLC-UHFFFAOYSA-N 494.520 2.888 0 1 JFAF CNC(=S)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 82172343 PROIRSYSRRXNKA-MOPGFXCFSA-N 476.643 2.530 0 1 JFAF CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)NC[C@@H](C)O 82218625 DIPOTJKRIFUNHZ-CLSLVZQSSA-N 452.551 2.782 0 1 JFAF CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)Cc3cc(F)cc(F)c3F)C4)cc2)CC1 95601212 YQXYADWUGFYAGE-UHFFFAOYSA-N 498.509 2.916 0 1 JFAF O=C1CN(S(=O)(=O)c2cccc(F)c2)C[C@H]2[C@H](c3ccc(C4=CCCC4)cc3)[C@@H](CO)N12 95795505 DKXZRNXCWOKGFW-ZDXQCDESSA-N 456.539 2.753 0 1 JFAF CC(=O)Nc1ccc(S(=O)(=O)NCc2nc3ccccc3c(=O)n2-c2ccccc2F)cc1 98082084 PESDFVLNUBIQRZ-UHFFFAOYSA-N 466.494 2.962 0 1 JFAF CC1CCN(C(=O)[C@@H](CCn2cccc2C#N)NS(=O)(=O)c2ccc3cc[nH]c3c2)CC1 115086523 AFQNQMQRHXUWTJ-OAQYLSRUSA-N 453.568 2.837 0 1 JFAF O=C(NCc1ccc(S(=O)(=O)c2cncc(C(F)(F)F)c2)cn1)c1cnc2[nH]ncc2c1 205978496 NWEJPMUQKLSLDB-UHFFFAOYSA-N 462.413 2.530 0 1 JFAF CO[C@H]1[C@@H](C)[C@H](C)C[C@H]2[CH][C@@H](OC)[C@H](OC)[C@H](OC)[C@H]2[C@@H]2[C@H](OC)[C@H](OC)[C@@H](OC(C)=O)[CH][C@@H]12 255197667 BBRDSFBMZYQUQL-FKGYFPLHSA-N 484.630 2.585 0 1 JFAF COc1ccc(CNc2nc(N3C[C@H]4C[C@@H]4C3)ncc2C(=O)N[C@H]2CC[C@H](O)CC2)cc1C 1772653162 IEZYPHZUBOUHML-UAFMIMERSA-N 451.571 2.895 0 1 JFAF CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(F)c(C(=O)NC)cc3OCCO)nc2N1C1CCCC1 1857556320 FTVMYIRRFFYFIH-GOSISDBHSA-N 486.548 2.594 0 1 JFAF O=C(NCc1cccc(C(F)(F)F)c1)c1ccc2sc(C3=C[C@@H](O)[C@@H](O)[C@@H](CO)O3)nc2c1 61926093 ZIDCVHNKDGGDFP-SZVBFZGTSA-N 480.464 2.699 0 3 JFAF CC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 765379 PJTCWBZWVGDJFN-QFIPXVFZSA-N 471.598 2.747 0 1 JFAF CC(=O)Nc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H](C2)c2ccc(-c4cccnc4)c(=O)n2C3)cc1 25429867 FLTCVJGCULJUIA-MJGOQNOKSA-N 464.547 2.677 0 1 JFAF biogenic CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N(C)CC(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C 27724165 RQXIQVUZDDRRFA-QZTJIDSGSA-N 473.492 2.668 0 1 JFAF COc1ccc(S(=O)(=O)N2C[C@H](C(=O)N3CCCNCC3)c3ccccc32)c2ccccc12 49036193 VZJXKZSVPZSVOQ-NRFANRHFSA-N 465.575 2.963 0 1 JFAF in-vivo NC(=O)[C@H]1CCCN(c2ncc(C(=O)N3CCOCC3)c(-c3ccc(-c4ccccc4)cc3)n2)C1 82153651 YSPAICUXJTUGSU-QFIPXVFZSA-N 471.561 2.985 0 1 JFAF C[C@H](NC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1)[C@H](O)c1ccccc1 82196935 JZFMOJSVONNBAT-FUTPGTCUSA-N 488.588 2.947 0 1 JFAF Cc1nc([C@@H](NC(=O)C(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H]2CCCCN2)sc1CCO 84758270 ADFZCNKJMZDRET-RDJZCZTQSA-N 470.517 2.943 0 1 JFAF CN(C)c1cccc(C(=O)N[C@H]2CC[C@@]3(O)[C@@H]4Cc5ccc(O)c6c5[C@]3(CCN4CC3CC3)[C@@H]2O6)c1 89465019 RMQSHJZEEHRRBV-JYJXVSBVSA-N 489.616 2.821 0 1 JFAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)C1CC1)[C@@H](C)CO2 95679734 NHAXYKHVBGCYMC-JLHGSKIFSA-N 474.602 2.961 0 1 JFAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)Cc1ccccn1 95727697 GYAWJRHAHFFNSG-TWOQFEAHSA-N 498.443 2.745 0 1 JFAF COc1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2S(=O)(=O)c2cn(C)cn2)[C@@H](CO)N3)c1 95878600 CSGQIFMBSMLAAS-JMUQELJHSA-N 454.552 2.634 0 1 JFAF COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1C/C1=C/n1cnc2c(N)ncnc21)Oc1ccccc1 136840631 PZIVWEXKLFIBPR-PIFAUMLDSA-N 458.415 2.624 0 1 JFAF COc1ccc(C2=NN(CCNC[C@@H](O)c3ccc(O)c(CO)c3)C(=O)[C@H]3CCCC[C@@H]23)cc1OC 169295870 WEDLHRUWVIHDGQ-FUPPJEDESA-N 497.592 2.578 0 1 JFAF CO[C@@H]1C[C@H](N)CCN(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)C1 169699358 XCEBXSIYXWIQPP-VXGBXAGGSA-N 477.541 2.599 0 1 JFAF Cc1nc2cc([C@@H]3CCCCN3C(=O)c3cc(F)ccc3NS(C)(=O)=O)nn2c(O)c1C 299863320 KXYHLMDJPRPDFA-SFHVURJKSA-N 461.519 2.930 0 1 JFAF COc1cc([C@@H]2CC(c3ccc(C)cc3)=NN2)ccc1Oc1nc2c(c(=O)n(C)c(=O)n2C)n1C 299872048 ZTXASOKAXWKONM-SFHVURJKSA-N 474.521 2.519 0 1 JFAF CC[C@H](C)[C@@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@H](CC(C)C)C(=O)NCCN1CCOCC1 299878070 IIAOPRZWVRJUBJ-WWPVKYPJSA-N 472.630 2.667 0 1 JFAF CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2c(F)cnc(Cl)c2[nH]1 586936805 NUWXKYIXDUEDTC-LBPRGKRZSA-N 481.358 2.858 0 1 JFAF Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3cccc(C(N)=O)c3[nH]2)cc1 586952124 CRSCHZFSUYVSGI-KRWDZBQOSA-N 473.555 2.515 0 1 JFAF Cc1cncc2nc(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)[nH]c12 587140253 VSJKUVFKWMTYQJ-UHFFFAOYSA-N 455.309 2.856 0 1 JFAF CN(C)CCN1CCN(c2nc(-c3cccnc3)nc3c2CN(Cc2ccccc2)CC3)CC1 653798216 CIYRGLSRGQKNHK-UHFFFAOYSA-N 457.626 2.781 0 1 JFAF CCCN[C@@H]1NCC[C@H](C(=O)OCC)[C@]12N[C@@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12 963201200 YDVSSFWXQPEFKS-DJGFWBNSSA-N 477.911 2.651 0 1 JFAF CC(=O)c1nn(CC(=O)N2[C@H](C(=O)NC[C@H]3CCCCC3(C)C)C[C@H]3C[C@H]32)c2cnccc12 1772621463 XXEBQABDJXYUFM-LFGUQSLTSA-N 451.571 2.956 0 1 JFAF C[C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3ccccc3)[C@H](C)[C@@H]2[C@H]1O 2356308424 RFUIMCCCZSTNTK-QICKXBGNSA-N 485.669 2.693 0 1 JFAF COc1ccc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@](C)(CC[C@]4(O)C(C)(C)[C@@H](O)CC(=O)[C@]42C)O3)cc1 2356325461 OQZMMSBLGYHONG-NBBGBEJASA-N 484.545 2.631 0 1 JFAF CC1=C[C@H](CNC(=O)c2cnccn2)[C@H](C(C)C)C[C@@H]1CC(=O)N1CCN(C2=CC=C[CH]N2)CC1 2356853198 IBOTVJBRJVYVHA-ZLNRFVROSA-N 477.633 2.758 0 1 JFAF COc1ccc2cc(CN(CCCN3CCOCC3)Cc3nnnn3C3CCCC3)c(O)nc2c1 8582480 GBEGRHZKIOTUJG-UHFFFAOYSA-N 481.601 2.775 0 3 JFAF COCCN1C(SCC(=O)NCc2ccc3c(c2)OCO3)=NN/C1=C1/C=Nc2ccccc21 104036489 WQLNHWFIUSCLMK-OQKWZONESA-N 465.535 2.672 0 3 JFAF NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@]1(O)c2ccccc2-c2cnccc21 13641364 YOVRRAIKWUSKHH-JYFHCDHNSA-N 476.964 2.717 0 1 JFAF O=C(O)[C@H]1[C@H]2CC[C@H](C2)[C@@H]1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 13913726 ZZVNNBLFSQQZJU-QQDKQRRRSA-N 461.367 2.762 0 1 JFAF O=C(N[C@H](Cc1ccccc1)C(=O)O)[C@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O 15958978 ZNYXIMRLWFSRJG-RPWUZVMVSA-N 496.523 2.767 0 1 JFAF biogenic CCc1c2c(nc3cccc(OC)c13)-c1cc3c(c(=O)n1[C@H]2OCCOC)COC(=O)[C@]3(O)CC 27195605 MBEYPLMEYHNPDX-AHWVRZQESA-N 480.517 2.812 0 1 JFAF O=C1CN(S(=O)(=O)c2ccc3[nH]c(-c4ccccc4)nc3c2)CC(=O)N1CCc1ccccc1 34858338 BESQRLZVFATZKY-UHFFFAOYSA-N 474.542 2.832 0 1 JFAF Cc1ccc(S(=O)(=O)N2CCCN(C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)CC2)cc1 40411612 AARNOCAMFKCGLS-QGZVFWFLSA-N 469.529 2.595 0 1 JFAF COC(=O)[C@@H]1C[C@]23C4=NC[C@@H](C)[C@]45C[C@@H](OC(C)=O)[C@@]2(COC(C)=O)[C@H](CCC2=C3[C@@H]1CC2)[C@H]5O 84690666 NZJXKLKBGZGNEP-MLFDZVGPSA-N 485.577 2.619 0 1 JFAF O=C(NC1CCCCC1)N[C@H]1CC[C@H](CCNS(=O)(=O)c2ccc(Cl)cc2)O[C@@H]1CO 95675661 DFLSSFAMCLDBJA-YZGWKJHDSA-N 474.023 2.549 0 1 JFAF C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)c1cccnc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O 95700803 VIEISNYHPONQIZ-REYRBECLSA-N 473.595 2.656 0 1 JFAF O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@@H]2[C@@H](CO)O1)NCCc1ccccc1 95899640 JHSARQROYMKJCO-UFUIAINPSA-N 494.588 2.795 0 1 JFAF CC[C@@H](Nc1c(Nc2cccc(C(=O)N3CCC[C@@H]3C(=O)O)c2O)c(=O)c1=O)c1ccccc1 101278116 UDJPTWYRKLFZEK-SJLPKXTDSA-N 463.490 2.984 0 1 JFAF COCCOc1ccn2c(-c3ccc4cccc(O[C@H]5CN[C@H](C(=O)OC)C5)c4n3)cnc2c1 103240638 IJSNUCLXSMVLAS-QUCCMNQESA-N 462.506 2.857 0 1 JFAF O=C(Nc1cnc2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nn12)N1CCS(=O)(=O)CC1 139905466 JOYTWSNCHBVCGB-QGZVFWFLSA-N 476.509 2.611 0 1 JFAF CN(C)C(=O)CCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1 168338006 HJIHAIULVASTFD-UKBAYJJMSA-N 460.372 2.811 0 1 JFAF N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cc3ccccc3C(F)(F)F)CS[C@H]12)c1ccccc1 169319000 FUEMTNKHHMXLGH-CBGDNZLLSA-N 491.491 2.687 0 1 JFAF Cn1ncc(NC(=O)c2nc(-c3c(F)cncc3F)sc2N)c1N1CC[C@H](N)CC(F)(F)C1 169699484 PPNNWQOQDKJGHV-VIFPVBQESA-N 484.483 2.614 0 1 JFAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(NC4(c5cccc(Cl)c5)CC4)nc23)N1 205046971 VLHFTEZFKHAHKS-NVNXTCNLSA-N 450.890 2.634 0 1 JFAF COc1ccc(-n2nccn2)c(C(=O)N2CCOC[C@H]2Cc2cccc(-c3ncccn3)c2)c1 205655491 GEVLHZAYQOXANJ-HXUWFJFHSA-N 456.506 2.817 0 1 JFAF C[C@@]1(c2cc(NC(=O)c3ncc(F)cc3F)ccc2F)CS(=O)(=O)C2(CCC2)C(N)=N1 207719419 JCFPKSICQRVYPG-IBGZPJMESA-N 452.458 2.675 0 1 JFAF CCCCCOc1cc2nc([C@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)[nH]c2cc1Br 587219378 OGRRKSHYLMIHRK-OLZOCXBDSA-N 499.362 2.719 0 1 JFAF O=C(O)c1ccc2c(=O)n(Cc3ccccc3)c(SC[C@@H]3NC(=O)[C@H]4CCCC[C@@H]4N3)nc2c1 618012907 GACMLJSMGIHYCT-CUWPLCDZSA-N 478.574 2.839 0 1 JFAF CCOc1ccc(Cc2cc([C@]34OC[C@](OC(C)C)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1F 1772656514 GFUUKEKKXHMNBY-LKTXNROYSA-N 482.932 2.886 0 1 JFAF OC[C@H]1O[C@@H](Oc2cc(Cl)ccc2Oc2ccc(Cl)cc2Cl)[C@H](O)[C@@H](O)[C@@H]1O 1857605082 WJZNZKHWJVFUPQ-UYTYNIKBSA-N 451.686 2.618 0 1 JFAF COCCN1CCN(c2ccc(CCNC(=O)c3sc4nc(C)ccc4c3N)cc2)CC1 1857614191 COFBVZDSYGLJJE-UHFFFAOYSA-N 453.612 2.928 0 1 JFAF COc1c(N2CC[C@@H](CN)C2)c(F)cc2c1N(CCCc1ccccc1)C[C@@H](C(=O)O)C2=O 1857751987 IYAYGXLYWHDHIR-PKOBYXMFSA-N 455.530 2.956 0 1 JFAF CC(C)[C@H](O)CC[C@@H](C)[C@@H]1C[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356509914 GMHJKHUMUUXXMX-MWWQTJLLSA-N 468.675 2.611 0 1 JFAF CC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc21 9677142 NBPPIFFWABAUIC-UHFFFAOYSA-N 475.998 2.762 0 1 JFAF CC1(C)N=C(N)N=C(N)N1c1ccc(OCc2cccc(C(=O)N3CCOCC3)c2)c(Cl)c1 16955417 ONJGKNXYPJVDSO-UHFFFAOYSA-N 470.961 2.577 0 1 JFAF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)N[C@H]2O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)C(C)(C)CCC1 26247401 DMBLNHFHTQZFLY-KKNYORMJSA-N 475.582 2.526 0 1 JFAF O[C@@H](CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Cn1cnc(-c2ncon2)c2ncnc1-2 26575963 QAUJOQYCKAEUNV-QFIPXVFZSA-N 496.575 2.596 0 1 JFAF COc1ccc2nccc(N(C)CC3(O)CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1 45168513 CGYBAXRVUBEPOQ-UHFFFAOYSA-N 465.554 2.704 0 1 JFAF CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)OC(C)(C)C)(C(C)C)C1 66102292 LKRAXLQFOYSEGJ-DQYLCSNOSA-N 465.635 2.795 0 1 JFAF O=C([C@@H]1C[C@H](N2CCN(c3ccnc4cc(C(F)(F)F)ccc34)CC2)CN1)N1CCSC1 84687499 KDBWPKFIMACHKK-LPHOPBHVSA-N 465.545 2.639 0 1 JFAF Cc1nc(NC2CC2)nc(N[C@@H]2C[C@H](C(C)(C)O)[C@@H](O)[C@H]2O)c1-c1nc2c(C)nccc2s1 95555762 VORNIEUYKOXAGP-RAKLQZGLSA-N 470.599 2.633 0 1 JFAF CC(=O)N(C)C[C@@H]1Oc2cc(-c3ccc(F)cc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C 95726073 AWYDSBKYHRKIPX-MCFFVMPBSA-N 464.559 2.740 0 1 JFAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1cccnc1)CC31CCN(C(=O)CN(C)C)CC1 95796317 LLJGYIGREYFTNE-HSZRJFAPSA-N 477.609 2.543 0 1 JFAF CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)c3ccncc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95855777 KQKNLAIOLKLINJ-STSQHVNTSA-N 497.596 2.604 0 1 JFAF Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2c(cccc2N(C)C)C(=O)N([C@@H](C)CO)C[C@@H]1C 95856797 QVGBTYIXVZWDTQ-AUSJPIAWSA-N 473.574 2.741 0 1 JFAF COCC(=O)N1CCC2(CC1)CN(Cc1nccs1)[C@H](CO)c1c2c2ccc(OC)cc2n1C 95868645 DNYARKBENMIFBC-HXUWFJFHSA-N 484.622 2.699 0 1 JFAF CCOc1ccccc1[C@H]1ON=C(c2ccccc2)[C@H]1C(=O)NCCCN1CCN(C)CC1 104186608 DXVOAUIXVSSTGR-ILBGXUMGSA-N 450.583 2.931 0 1 JFAF CCOc1ccc(C[C@@H](N)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1 206309482 JQDLBRDUISCYPO-SXOMAYOGSA-N 488.632 2.800 0 1 JFAF CC(C)(O)[C@@H]1CC(=O)[C@]2(C)[C@H](CC[C@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]432)[C@@]1(C)[C@@H](O)CC(=O)O 257508763 OZOFRBKHLATMMU-ROHWLSHCSA-N 490.549 2.640 0 1 JFAF endogenous,in-man CCOC(=O)c1cc2cc(NC(=O)COCc3nc4c(O)nc(S)nc4[nH]3)ccc2s1 587032925 CWTGTCDJWAWGFK-UHFFFAOYSA-N 459.509 2.894 0 1 JFAF CC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ncc3cc(Cl)cnc32)cc1NC1CCOCC1 1772607805 KEMUCYRFZZIBDV-GOSISDBHSA-N 476.940 2.899 0 1 JFAF NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccccc3)[C@@H](Cc3ccccc3)C2)cc1 1857630401 IVMDIDRARXJLRE-QFIPXVFZSA-N 463.559 2.544 0 1 JFAF CCCCNC(=O)c1cc2c(N3CCOCC3)nc(-c3c[nH]c(=N)cc3C(F)(F)F)nn2c1 1911581577 KQGHRDLSIMEZJO-UHFFFAOYSA-N 463.464 2.589 0 1 JFAF CN1CCN(C(=O)[C@H]2CCC[C@@H](NCc3ccc(C(F)(F)F)cc3)CN(C)C(=O)C2)CC1 2356298847 GAMQMGMHSQQSKF-AZUAARDMSA-N 454.537 2.586 0 1 JFAF COC(=O)c1c2ccoc3c-2c2c1C(=O)[C@@]1(O)C[C@@]4(CC(C)=O)N(C[C@@H]1C)C[C@@H](CC3)[C@]24C 2356426556 FEMMUEBHMHVLHN-UCIHQMHSSA-N 451.519 2.992 0 1 JFAF C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4C[C@H](O)[C@@]5(O)C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C 2356626053 JASYOPOIUHUBJK-KWPQMZBISA-N 464.643 2.850 0 1 JFAF CC=C(CCO)C(=O)OC(C)(C)[C@@]1(CC2=CN[C@H](N)C=C2)Cc2cc3ccc(=O)oc3cc2O1 2356843416 NLKPIDSSTZRHQG-BKMJKUGQSA-N 466.534 2.835 0 1 JFAF CCOC(=O)N1CCC(N2Cc3cccc(C(=O)NCc4ccc5c(c4)OCO5)c3C2=O)CC1 4101249 RMAXDBDQAJVXSZ-UHFFFAOYSA-N 465.506 2.922 0 3 JFAF Cc1c(C(=O)N2CCCC2)oc2c1-c1nn(CC(=O)NCCCN3CCCCC3)cc1CC2 9441722 ROVNNFUPOGRFHX-UHFFFAOYSA-N 453.587 2.778 0 3 JFAF COc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1CCN(C(=O)c3cnccn3)C[C@H]1C(=O)N2 4236043 IZQLYKFSWWZKDX-FQEVSTJZSA-N 477.908 2.725 0 1 JFAF biogenic CN1CCc2c(sc3ncn(CCN4CCN(c5nccc6ccccc56)CC4)c(=O)c23)C1 28529969 PEZLPONMALCRDP-UHFFFAOYSA-N 460.607 2.816 0 1 JFAF CC(C)C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)N=Cc2ccccc21 28899830 FFHJMTQXXIYCKU-UNMCSNQZSA-N 456.493 2.702 0 1 JFAF N=C(N)c1ccc2oc(C(=O)N3CCC[C@H](C(=O)N[C@H](CC(=O)O)c4ccccc4)C3)cc2c1 58500416 ARJGAKPTQGJLGF-PKOBYXMFSA-N 462.506 2.901 0 1 JFAF CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C(=O)O[C@H]2O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]2O)C(C)(C)CCC1 65748223 MTGFYEHKPMOVNE-KJJVRAPKSA-N 476.566 2.953 0 1 JFAF biogenic,in-vitro CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CCSC 82167895 WYWUUWBRZAVHSR-FCHUYYIVSA-N 490.670 2.518 0 1 JFAF CC[C@H](Cc1ccc(O)c(OC)c1)[C@H](O)C[C@@H](O)CCc1cc(OC)c(O)c(OCO)c1 85595750 RVAYFVNDAPYLAY-WSTZPKSXSA-N 450.528 2.757 0 1 JFAF biogenic,in-vitro COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN[C@@H](C)CO3)cc1 95691740 ZTWKONBDQSNZML-HKARXFIJSA-N 491.610 2.590 0 1 JFAF CCC(=O)N(C)C[C@H]1Oc2ncc(-c3cccc(OC)c3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95702749 DYYSHBLUXGZQFY-HYFFOGBASA-N 455.555 2.846 0 1 JFAF COc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)C(C)=O)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 95708590 YVHLBRHYQCCGNE-MFEFFIJZSA-N 476.595 2.609 0 1 JFAF CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(-c3ccncc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C 95710622 ZZEFBIAVKXEYDQ-SPEDKVCISA-N 490.626 2.567 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2ccc(NC(=O)CCC(F)(F)F)cc2CC1=O 95846389 KUNCVPRJUHPEOE-VCBZYWHSSA-N 459.509 2.678 0 1 JFAF COCC(=O)N1CC2(CCN(Cc3cccnc3)CC2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO 95867709 IWOCERDKTBEBEC-HSZRJFAPSA-N 478.593 2.638 0 1 JFAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccc(F)cc2)O1)NCCc1ccccc1 95886921 BWMXSZLUKAQIJF-NAVOZUGXSA-N 485.556 2.716 0 1 JFAF Cc1ccccc1S(=O)(=O)N[C@H]1CC[C@@H](CCn2cc(-c3ccccc3)nn2)O[C@H]1CO 95904905 UZPCPLFBEOJDPE-ONTIZHBOSA-N 456.568 2.531 0 1 JFAF CO[C@@]12C[C@@H]3C[C@@](O)(C[C@H](C1)C3NC(=O)C(C)(C)N1CCN(c3ccc(C(F)(F)F)cn3)CC1)C2 100066001 USFMKLHCABIQLE-LYJZLLQTSA-N 496.574 2.826 0 1 JFAF COc1cc2c(c(OC)c1)[C@@H]1[C@H]3CCC[C@H](C(=O)N1CC2)N3C(=O)C(=O)c1ccc(F)cc1 100405922 ROVSAJCLWMXFHU-KNKQGSTJSA-N 452.482 2.915 0 1 JFAF C/C=C/C=C/C(=O)N[C@@H](CC(=O)N[C@H](C(=O)[C@@H]1C(=O)N(OCC)C(=O)[C@H]1C)C(C)C)c1ccccc1 101007735 AFQSQNKSMRLWCW-CTCNUMNUSA-N 497.592 2.649 0 1 JFAF CC(C)Nc1nc(-c2ccc(OCCN3CCCC3)c(S(C)(=O)=O)c2)cc2ncn(C)c(=O)c12 115619562 ZVQPEQKFBUJIEE-UHFFFAOYSA-N 485.610 2.694 0 1 JFAF COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(O[C@H](C)CN(C)C)nc3n2)cc1CO 139651205 VHNVNIVYQMTYSV-DLBZAZTESA-N 467.570 2.747 0 1 JFAF Cn1ncc(C(=O)N2CCC2)c1C(=O)NCCc1nc(-c2ccccc2)oc1-c1cccnc1 144111644 NDNCGDABWZWHDD-UHFFFAOYSA-N 456.506 2.956 0 1 JFAF Cc1cc([C@@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C2(C)COC2)oc1C 207341383 UHSQOQFJDDUCQK-JOCHJYFZSA-N 453.495 2.833 0 1 JFAF CC(C)[C@H](CO)NC(=O)C[C@H]1CC[C@H](c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)CC1 261077872 BFCNMVMRHRTROA-WFXMLNOXSA-N 481.597 2.895 0 1 JFAF COC(=O)c1cc(Br)c2[nH]c(CNC(=O)CNC(=O)OCc3ccccc3)nc2c1 587226612 CBYMKHGMNXUBJK-UHFFFAOYSA-N 475.299 2.655 0 1 JFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(S(=O)(=O)NCC(=O)O)cc2)N1 587839873 JBGPVSVWIZTVEH-YPMLDQLKSA-N 457.321 2.575 0 1 JFAF Nc1ccccc1NC(=O)CCCCCNC(=O)CN1C(=O)C2(OCCCO2)c2cc(F)ccc21 1772611561 FQPDQESXPKUIJZ-UHFFFAOYSA-N 484.528 2.660 0 1 JFAF CCCC(=O)O[C@]1(C)CC[C@H]2O[C@H]1[C@@H]1[C@H]([C@H](C)CO)CC[C@](C)(OC(C)=O)[C@H]1C(=O)C[C@]2(C)O 2356604166 PGCQMBSWJSHOMQ-SJMAIIBESA-N 482.614 2.952 0 1 JFAF CC(C)=CCc1cccc2c(C[C@@H]3NC(=O)[C@@H]4C[C@@]5(O)c6ccccc6N[C@H]5N4C3=O)c[nH]c12 2356785718 ANMHIHLJJPKSBM-RGXZNCPUSA-N 456.546 2.958 0 1 JFAF O=C(NCc1ccccc1)c1onc(CS(=O)(=O)c2ccccn2)c1C(=O)NCc1ccccc1 36384160 FSHPMEMBGJAQPU-UHFFFAOYSA-N 490.541 2.904 0 3 JFAF CCOc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCN2CCOCC2)cc1 4039240 IWKSXJHWFFBWSG-ILBGXUMGSA-N 466.582 2.692 0 1 JFAF CC(C)(C)OC(=O)N[C@H]1CCCC[C@@H]1NC(=O)C(=O)N[C@@H]1CCCC[C@@H]1NC(=O)OC(C)(C)C 6006434 OCFUGYBSBVHKRH-MHORFTMASA-N 482.622 2.891 0 1 JFAF O=C1C(=O)N(Cc2cccc(F)n2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21 13676492 CHBXPPLGXKEWKQ-KRWDZBQOSA-N 481.505 2.792 0 1 JFAF OCCN(CCO)CCCNc1cc2ncnc(Nc3cccc(Br)c3)c2cn1 21289151 WCVWPEWJCFWBAJ-UHFFFAOYSA-N 461.364 2.620 0 1 JFAF O=C(CCCC1CCCCC1)N[C@H]1[C@@H](CO)O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H]1O 27209080 RHROUUGFKNZHJA-XOQZDTPSSA-N 486.617 2.667 0 1 JFAF CCN(CC)CCN1C(=O)[C@@](O)(c2ccc(OC)cc2)c2c1cc(C(N)=O)cc2C(F)(F)F 28332648 QGMLAZMURRJTJY-JOCHJYFZSA-N 465.472 2.737 0 1 JFAF COc1cc2c(c(OC)c1OC)[C@@H](c1ccc3c(c1)OCO3)[C@]1(OC(C)=O)C(=O)OC[C@@H]1C2 32296489 SEMJADKBFZYYKQ-VNJOCVIMSA-N 456.447 2.604 0 1 JFAF biogenic,in-vitro CC(=O)N[C@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cn3)CC1)C2(C)C 40934069 LAQRUFCYUMUCQF-PLMTUMEDSA-N 488.576 2.883 0 1 JFAF CN(C)CCNc1nc(NCCCNc2ccnc3cc(Cl)ccc23)nc(N2CCOCC2)n1 45354173 NJCRPPVLSKTPKZ-UHFFFAOYSA-N 486.024 2.797 0 1 JFAF NC(=O)C1(N2CCC(n3c(=O)c(N4C[C@@H]5CNC[C@H]5C4)nc4ccccc43)CC2)CCCCCCC1 59111242 FCFVNOSRINIULQ-SFTDATJTSA-N 492.668 2.657 0 1 JFAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)CCNC(=O)OCc2ccccc2)C1 82198468 YKNUWQKSPBYYKT-ZRBLBEILSA-N 491.629 2.612 0 1 JFAF Cc1nc(NCC2CC2)nc(N[C@@H]2C[C@H](C(C)(C)O)[C@@H](O)[C@H]2O)c1-c1nc2c(C)nccc2s1 95555101 ORUNLDCCAUKEQW-BWMZKYQQSA-N 484.626 2.880 0 1 JFAF C[C@H](O)[C@H](NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)N1CCN(Cc2ccccc2)CC1 95583597 SYXNNQKVBPXZIY-FORZIOSPSA-N 453.627 2.803 0 1 JFAF CCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@@H]1C 95868115 CVBFSTOITVMNSC-FIKGOQFSSA-N 462.591 2.959 0 1 JFAF O=C([C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@@H]1N2CCC(F)(F)F)N1CCCCC1 95881774 DKHQAGHBVQSALK-YJMBLLCNSA-N 490.526 2.839 0 1 JFAF Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CCn3cc(C4CCCCC4)nn3)O[C@@H]2CO)cc1 95907390 KKJRIMILRIWLLJ-UNWVZKJWSA-N 462.616 2.911 0 1 JFAF C[C@@H](CS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(OCC2CCCC2)c1 96172706 ZWPCPXBJIHDAQK-SFHVURJKSA-N 464.584 2.688 0 1 JFAF CNc1nccc(-c2[nH]c([C@H]3OC[C@](C)(C(=O)N4CCOCC4)CO3)nc2-c2ccc(F)cc2)n1 100957228 IPUHPYSROIRGAH-PEPAQOBHSA-N 482.516 2.625 0 1 JFAF C=Cn1cc(C2=C(c3nn(CCCN4CCOCC4)c4ncccc34)C(=O)NC2=O)c2ccccc21 103233895 YOLCSIBXECLFBN-UHFFFAOYSA-N 482.544 2.776 0 1 JFAF C[C@H](Nc1nc(Nc2ccc([S@@](=N)(=O)CCO)cc2)ncc1Br)C(C)(C)O 169684861 WFNUAOKMXUQUHV-RNUGCUGFSA-N 458.382 2.952 0 1 JFAF CC(C)N1C[C@@H](OC(=O)c2ccccc2N2C(=O)C[C@@H](C)C2=O)[C@@H]2C[C@@H]1[C@@H]1OC(C)(C)O[C@@H]21 195435753 WEKKHFCATYCARS-FILJTGEZSA-N 456.539 2.744 0 1 JFAF CC(C)c1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)C[C@H](C)O3)cc1 206068264 XRUOCBRXDZAQQL-NAANKXHRSA-N 462.970 2.893 0 1 JFAF CC(=O)[C@]1(O)CC[C@]2(O)[C@]3(O)CC=C4C[C@H](O)CC[C@@H]4[C@@H]3C[C@H](OC(=O)/C=C(\C)C(C)C)[C@@]12C 263636639 HEZLCMUCJHAPTI-ZZSUODJYSA-N 476.610 2.594 0 1 JFAF COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1 299820552 HPXRZQICQXFGFT-UHFFFAOYSA-N 473.530 2.809 0 1 JFAF O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3c(S)nc(S)nc3[nH]2)c1 586944130 LMIMCPYFGHRINY-UHFFFAOYSA-N 499.043 2.542 0 1 JFAF Nc1ccc(-c2ccc3nc(-c4nc(O)nc(O)c4I)[nH]c3c2)cc1N 587181891 HAHOXOFEJASNPF-UHFFFAOYSA-N 460.235 2.867 0 1 JFAF C[C@]12CC[C@H]3[C@@H](CCC4=Cc5nc6nc(O)nc(O)c6cc5C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO 587561625 UGFPMNCZDMSWOX-PITHTRQISA-N 465.550 2.911 0 1 JFAF CCCCOc1ccccc1C(=O)N[C@@H](Cc1ccccc1)C1=CS(=O)(=O)CCS1(=O)=O 1772593736 AWFOBYWKVZYQKK-FQEVSTJZSA-N 477.604 2.891 0 1 JFAF COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(=NCC4CCN(C)CC4)[nH]c13)C(=O)N2C 1857576989 NAWYGSFEYPPEBF-UHFFFAOYSA-N 495.605 2.810 0 1 JFAF CCOc1ccccc1N1CCN(C[C@@H](O)COc2cc3c(cc2OC)CO[C@H](C)C3=O)CC1 1857621434 SWOUTBBDHGUMQN-UYAOXDASSA-N 470.566 2.757 0 1 JFAF O=S(=O)(NCCNc1nccc(-n2ccc3cccnc32)n1)c1cccc(Br)c1 1911586848 NTIVXALUZPMURC-UHFFFAOYSA-N 473.356 2.968 0 1 JFAF Cc1ccc(C)c2[nH]c(=O)c(CCNC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)cc12 11726474 YZQHUKSOKIUIHE-UHFFFAOYSA-N 453.564 2.902 0 3 JFAF O=C(Nc1ncnc2c1ncn2[C@H]1O[C@H](COC(=O)c2ccccc2)[C@H](F)[C@H]1O)c1ccccc1 6576751 GWEDRNOEFWYKJH-WKUQZLKGSA-N 477.452 2.532 0 1 JFAF CCN(C1CCCCC1)[C@@H](CC(=O)O)C(=O)N1CCCC[C@@H]1CCOC1CCN(C(=N)N)CC1 13473953 DDBOMQARYBPMBP-IRLDBZIGSA-N 479.666 2.630 0 1 JFAF CC(C)C(=O)N1CCn2cc(C3=C(C4=CN=[N+]5C=CC=C[C@H]45)C(=O)NC3=O)c3cccc(c32)C1 28119705 PSPRVPOUXLRHOH-HXUWFJFHSA-O 454.510 2.864 0 1 JFAF Cc1cc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)ccc1-c1cn(C)c(=O)n(C)c1=O 38473472 XYXZMKHLXJARTF-SFHVURJKSA-N 490.343 2.792 0 1 JFAF Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CC2)NC(=O)NC3=O)nc1 40401169 PLMLXVWSKONFFN-UHFFFAOYSA-N 462.535 2.823 0 1 JFAF COc1ccc2cc3[n+](cc2c1OCCCn1ccc(N)nc1=O)CCc1cc2c(cc1-3)OCO2 40975185 ICAAIFMRGOLAFJ-UHFFFAOYSA-O 473.509 2.696 0 1 JFAF CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1C 82236382 UZXQSCYJOPZEDF-WZONZLPQSA-N 466.582 2.630 0 1 JFAF C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)NCCC)[C@H](C)CN([C@@H](C)CO)S2(=O)=O 95732026 BVEGZLWFKAUDHP-WLGSODNXSA-N 453.605 2.540 0 1 JFAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)CC1CC1 95732418 NQKVBKPKEYEFNC-IYOUNJFTSA-N 461.422 2.560 0 1 JFAF CO[C@@H](CN(C)C(=O)c1ccccc1F)[C@@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(F)cc1 95899215 PIEMZAFCKVBYBS-HOIFWPIMSA-N 484.565 2.760 0 1 JFAF COCCCN1C[C@H](C)N(C(=O)N2Cc3c(NC(=O)c4cc(C)nc(C)n4)n[nH]c3C2(C)C)C[C@H]1C 114179315 WSXPIGMNZGQUOA-SJORKVTESA-N 498.632 2.671 0 1 JFAF COc1ccc(CC2=NN3C([C@H](CCc4ccccc4)[C@H](C)O)=N[C@@H](C)[C@@H]3C(=O)N2)cc1OC 169294076 OEARZJQHCLLMGS-FSCJKDELSA-N 464.566 2.791 0 1 JFAF COc1cccc2c1CCN1C(=O)[C@H]3CCC[C@H]([C@@H]21)N3C(=O)C(=O)c1cc(OC)c(OC)c(OC)c1 169362484 ZEVQFRBLECNYNE-DNVFCKCGSA-N 494.544 2.793 0 1 JFAF C/C=C(/C)C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(OC(C)=O)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C 238787910 WFYSBCMABMVDQV-VOQNBYACSA-N 458.551 2.861 0 1 JFAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2[nH]c([C@H](O)C3CCOCC3)nc12 586913455 LHRVGNJMSSDLFT-LJQANCHMSA-N 474.500 2.994 0 1 JFAF NC(=O)[C@H]1CN(c2nc(N3[C@H]4CC[C@H]3COC4)nc3scc(-c4ccccc4Cl)c23)CCN1 653760513 NPWREBNEFHADSO-SUNYJGFJSA-N 485.013 2.643 0 1 JFAF COC(=O)CC[C@]1(C(C)C)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1 963669365 UORSSMJLFMVNTP-MCEYFSPLSA-N 468.550 2.605 0 1 JFAF CC(C)CN1CCC2(CC1)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)Cc1ccccc12 963701008 HKKAUPDAUOBTLE-ZEQRLZLVSA-N 465.594 2.666 0 1 JFAF COc1cc(CN(CCO)[C@@H](C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O 1772606318 ZGNRLTGGOSKUOW-SFHVURJKSA-N 468.550 2.713 0 1 JFAF O=C(NCc1ccc(S(=O)(=O)c2ccc(C(F)(F)F)nc2)cn1)c1ccc2nccn2c1 1772609059 JNMLCNVRWAGTCZ-UHFFFAOYSA-N 461.425 2.906 0 1 JFAF Nc1ncc(-c2ccc(C3(c4noc(N5CCN(C[C@H]6CCCO6)CC5)n4)CCC3)cc2)cn1 1772630837 VPZTVZDBXYMOSG-OAQYLSRUSA-N 461.570 2.880 0 1 JFAF O[C@@H]1CC[C@H](Cc2cc(CN3CCN(c4ccccc4)CC3)on2)O[C@H]1CNCc1cccnc1 2356747461 WSWOCXZJXOJUMD-IEUSDUHPSA-N 477.609 2.633 0 1 JFAF CC(C)[C@@H](C(=O)O[C@@H]1CSC[C@@H]1NC(=O)c1ccccc1)N1C(=O)c2ccccc2C1=O 9972173 GNFTWFDTLCIULL-ZCNNSNEGSA-N 452.532 2.764 0 1 JFAF CC1(C)C[C@H](NC(=O)c2ccccc2)[C@@]2(CCC(=O)NCCN3CCOCC3)CC[C@](C)(O)C[C@@H]12 12531507 KPVHGVFRNCXJMZ-GOUQPXDXSA-N 485.669 2.981 0 1 JFAF biogenic O[C@@H](CN1CCN([C@H](c2ccccc2)c2ccncc2)CC1)Cn1cnc2c(-n3cccc3)ncnc21 26576094 YSOVKHHHOJIKLJ-AZGAKELHSA-N 494.603 2.780 0 1 JFAF COCCn1c(=O)n(C2CCN(C(=O)C3CCN(Cc4ccncc4)CC3)CC2)c2ccccc21 58591766 ZHXRHBJNZARCMY-UHFFFAOYSA-N 477.609 2.920 0 1 JFAF COc1ccc2c(c1)[C@H](NC(=O)C[C@@H]1C(=O)NC=CN1S(=O)(=O)c1ccc(C)cc1)CCC2 73158657 CLGAUZZJHBJRJP-FGZHOGPDSA-N 469.563 2.548 0 1 JFAF COc1cc2nc(N3CCN(c4ccccn4)CC3)nc(NCCCN3CCOCC3)c2cc1OC 82125338 OHEMFLKSXXWQNA-UHFFFAOYSA-N 493.612 2.503 0 1 JFAF O=C(NCCNC[C@H](O)COc1ccc(OCCOC2CCCC2)cc1)Nc1cccc(O)c1 95602199 AYKBRWZDRFJGIA-NRFANRHFSA-N 473.570 2.881 0 1 JFAF CCCNC(=O)N(C)C[C@H]1Oc2cc(-c3cccnc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C 95710376 FKKPSSVBFZUYQD-NPPFBWRTSA-N 490.626 2.569 0 1 JFAF O=C(C[C@H]1CC[C@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1)N1CCC(Cc2ccccc2)CC1 95798016 OQFULMYRVSYSGR-VJTSUQJLSA-N 486.634 2.745 0 1 JFAF C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)Cc1cccc(C(F)(F)F)c1 95810146 KWAFQNIHTBJTFB-SPEDKVCISA-N 497.562 2.953 0 1 JFAF CCCNC(=O)N1C[C@H](O)COC[C@@H]2O[C@@H](CC(=O)N3CCC(Cc4ccccc4)CC3)CC[C@H]21 95886775 OEHXBVIJAZNHFS-LIONHTAISA-N 487.641 2.587 0 1 JFAF CO[C@H](CN(C)C(=O)c1ccccc1F)[C@@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(F)cc1 95899209 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Cc1c(NC(=O)CCCCCN2C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@H]3C2=O)c(=O)n(-c2ccccc2)n1C 150338575 AJMKUSYEQFTOGI-YHBROIRLSA-N 462.550 2.790 0 1 JFAF Cc1c([C@@H](O)CN2CCCC[C@H]2CN[C@@H](CO)c2ccc3c(c2C)COC3=O)ccc2c1COC2=O 205634779 FQBLVDVMLDXTEC-ATANMQQVSA-N 494.588 2.855 0 1 JFAF O=C(c1ncc(NS(=O)(=O)c2cccc3cccnc23)cn1)N1CCC(O)(c2ccccc2)CC1 221269564 IENYSSVKQKZYCA-UHFFFAOYSA-N 489.557 2.949 0 1 JFAF CCOC(=O)[C@H](C)O[P@](=O)(OC[C@H]1C=C[C@@H](n2cc(C)c(O)nc2=O)O1)Oc1ccccc1 253780758 LYSNRUZZVLTEPV-WDCVAIDASA-N 480.410 2.883 0 1 JFAF NS(=O)(=O)Oc1ccc(C23CC4CC(C2)CC(c2ccc(OS(N)(=O)=O)cc2)(C4)C3)cc1 473135734 JXPZIJXFRRHJHP-UHFFFAOYSA-N 478.592 2.641 0 1 JFAF C[C@@H]1CN(C(=O)c2cc(Cn3c(=O)nc(O)c4ccccc43)ccc2F)CCN1CC(F)(F)F 584905228 WJSBPAZKQYZPAE-CQSZACIVSA-N 478.446 2.998 0 1 JFAF in-vitro COc1cc2nc(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)[nH]c2cc1F 586959949 LYBSPJOSLDHBFA-UHFFFAOYSA-N 458.471 2.652 0 1 JFAF Cc1ccc(-c2nnc(SCc3nc4ccc(S(=O)(=O)N5CCOCC5)cc4[nH]3)n2C)cc1 586965291 ICHJBDYKHVTSAR-UHFFFAOYSA-N 484.607 2.980 0 1 JFAF COc1cc2c3c(c1)OC1(CCN(S(=O)(=O)c4ccc(NC(C)=O)cc4)CC1)[C@@H](C2)C3=O 587449450 OWVKMERIKUPHRX-IBGZPJMESA-N 456.520 2.625 0 1 JFAF CC(C)N1CCN(CCNC2CCN(c3cccc(-c4cc5c([nH]4)CCNC5)c3)CC2)CC1 618009295 MGWONWZDMGJSFM-UHFFFAOYSA-N 450.675 2.912 0 1 JFAF COc1cc(C2=NCC(=O)Nc3c2ccc(OC)c3OP(=O)(O)O)cc(SC)c1OC 1857587541 XITSSWJZQSZOJA-UHFFFAOYSA-N 468.424 2.695 0 1 JFAF CC(=O)O[C@H]1C[C@@]2(O)[C@@H]3CC[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@H]1c1ccc(=O)oc1 2356442321 XXFFZCKSFHQEMN-ZFKLSVERSA-N 460.567 2.898 0 1 JFAF CS[C@H]([C@@H]1c2ccccc2N(C)c2[nH]c(=O)n(C)c(=O)c21)S(=O)(=O)c1ccc(C)cc1 1628601 BVRBLYUZQUMELI-UTKZUKDTSA-N 457.577 2.758 0 1 JFAF COc1cc(NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NC(=O)C3CC3)c2=O)cc(OC)c1 25208332 ZFQMLQJBOFWYGA-ZBFHGGJFSA-N 452.511 2.865 0 1 JFAF biogenic CN(C)CCCNC(=O)Nc1ccc(NC(=O)c2ccc(C(=O)NCCCN(C)C)cc2)cc1 29239645 GLJCCVFGKAMNDP-UHFFFAOYSA-N 468.602 2.694 0 1 JFAF CC(=O)O[C@@H]1[C@H]2O[C@]23[C@@H]2CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1[C@]12C=CC(=O)O[C@H]1O2 42878584 TVGUACBVECECAJ-YXMSEVLOSA-N 458.551 2.887 0 1 JFAF O[C@](CN1CCN(CCCCOc2ccccc2)CC1)(Cn1cncn1)c1ccc(F)cc1F 45298458 STQAMEAEDCXALK-RUZDIDTESA-N 471.552 2.921 0 1 JFAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)CP(=O)(OCC)OCC)C1 82198716 YSUCLGOZCFUINQ-IPMKNSEASA-N 464.540 2.562 0 1 JFAF Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)NC[C@@H](C)O 82218455 TXEMYCWEPVJKIC-ZPMCFJSWSA-N 463.534 2.947 0 1 JFAF C[C@H]1CN([C@@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@@H]1CN(C)S(C)(=O)=O 95663962 UZINPKAPIFGTKL-IUKKYPGJSA-N 460.596 2.603 0 1 JFAF C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)C3CC3)ccc2O[C@H]1CN(C)Cc1ccncc1 95855231 TULYPDHKYFINOR-MHPIHPPYSA-N 480.609 2.711 0 1 JFAF Cc1noc(C)c1NC(=O)N1C[C@H](O)COC[C@@H]2O[C@@H](CC(=O)NCC3CCCCC3)CC[C@H]21 95884784 ZRMRXWRKIVBTIW-BQJUDKOJSA-N 478.590 2.519 0 1 JFAF C[C@@H]1C=NC(S(=O)(=O)N2CC[C@@H]3[C@H](CO)N(C)c4ccc(-c5ccc(F)cc5)cc4[C@@H]32)=N1 100136588 UQGZZSUIIYPYNY-FPNURHQBSA-N 456.543 2.825 0 1 JFAF CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cc(NCC(=O)O)ccc21 101077524 DPIWSNGQKVGNKB-UHFFFAOYSA-N 484.534 2.811 0 1 JFAF COc1cc(-c2cnn(C)c2)cc(-c2cnc(N)c(C(=O)NC3[C@@H]4CC5C[C@@H]3CC(O)(C5)C4)n2)c1 101503516 UPYIQJIGRQRNIZ-GOEGPJFFSA-N 474.565 2.804 0 1 JFAF COc1ccccc1N1CCN(CCCNC(=O)Cn2ncc3c4ccccc4nc-3c2O)CC1 101786567 FXGMQKDOOGQXAG-UHFFFAOYSA-N 474.565 2.579 0 1 JFAF COc1ccc(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cc([C@@H](O)CO)cc34)c2)cc1 114343560 SVDPMUQDJQIHAL-QFIPXVFZSA-N 487.516 2.627 0 1 JFAF O=C(Cc1cccs1)N[C@H]1CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5 169692992 WRHNLIOZZWRRPX-FUZPSYFKSA-N 466.603 2.745 0 1 JFAF CO[C@H]1CCN(c2c(NC(=O)c3nc(-c4cc(C)ccc4F)sc3N)cnn2C)CC[C@H]1N 261142134 NGPNLMZIIIPAHQ-WBVHZDCISA-N 473.578 2.768 0 1 JFAF COC(=O)C(=O)C[C@@]1(c2c(C)nn(C)c2C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587581193 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O=C1c2ccccc2[C@@H](c2nnnn2-c2ccc3c(c2)OCCO3)N1Cc1ccc2c(c1)OCO2 95600965 YCRLJYLRDBUZSH-QHCPKHFHSA-N 469.457 2.908 0 3 JFAF Cn1c(=O)[nH]c2nc3ccc(OCCCC(=O)N4CCN(Cc5ccccc5)CC4)cc3cc21 13725915 RQURNZJMTHLJDK-UHFFFAOYSA-N 459.550 2.918 0 1 JFAF CCc1cc(C(=O)N2CCOc3ccc(CN4CCN(Cc5ccccn5)CC4)cc3C2)no1 20201359 IJPXKBVVSAYORG-UHFFFAOYSA-N 461.566 2.985 0 1 JFAF COc1cccc(N2CCN(c3ccc(N4C[C@H](CN(N)C=S)OC4=O)cc3F)CC2)c1 28360969 GBMFSDMACXVWFC-IBGZPJMESA-N 459.547 2.619 0 1 JFAF O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1C[C@H](O)CN1CCN(c2ccccc2)CC1 64548514 ROSFUYQZCZTAGG-RUZDIDTESA-N 470.573 2.665 0 1 JFAF CCC(=O)N(C)C[C@@H]1Oc2ncc(-c3ccccc3OC)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95702922 JNOJTRZPKIPNBL-HOIFWPIMSA-N 455.555 2.846 0 1 JFAF CNC[C@H]1Oc2ccc(NC(=O)Cc3cn(C)c4ccccc34)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95860272 PPWFHLCHCLIHFE-DPOKWSEZSA-N 478.593 2.799 0 1 JFAF COCCNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Nc4ccccc4)cc3C(=O)N2C)O1 95888784 OSYQMFUNWKBWRP-RRPUWOKSSA-N 496.564 2.864 0 1 JFAF CN1C(=O)c2cc(NS(=O)(=O)c3ccccc3Cl)ccc2OC[C@@H]2O[C@H](CC(=O)O)CC[C@H]21 95889140 DVJGZENIMVHQNG-YJLNNSPDSA-N 494.953 2.996 0 1 JFAF Cc1ccccc1S(=O)(=O)N[C@H]1CC[C@H](CCn2cc(-c3ccccc3)nn2)O[C@H]1CO 95904908 UZPCPLFBEOJDPE-URVUXULASA-N 456.568 2.531 0 1 JFAF CCn1ncc2c(N3C[C@@H]4CC[C@@H](C3)O4)nc(-c3ccc(NC(=O)NCCN(C)C)cc3)nc21 101300414 UCGFKGIOOUVIOP-OALUTQOASA-N 464.574 2.564 0 1 JFAF O=C(O[C@@H]1[C@H](Cc2ccccc2)NS(=O)(=O)[C@H]2C[C@H]3C=C[C@@]21O3)c1ccccc1Br 103109077 UFYQJCFXEFYCKR-BLMAIVTKSA-N 490.375 2.985 0 1 JFAF C[C@H](CO)CONC(=O)c1ncc2cncn2c1Nc1ccc(I)cc1F 299825886 LKFRKLQQZCVJBJ-SNVBAGLBSA-N 485.257 2.506 0 1 JFAF CC(C)Oc1c(NC(=O)c2csc3c(O)ncnc23)cccc1C(=O)N1CCN(C)CC1 584904745 MJJJFOLDERHCND-UHFFFAOYSA-N 455.540 2.824 0 1 JFAF in-vitro O=C(c1ccc2[nH]c(-c3ccc(CNCc4ccco4)cc3)nc2c1)N1CCN(CCO)CC1 587232676 ZAWMLAAQUCIFSB-UHFFFAOYSA-N 459.550 2.863 0 1 JFAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(Cc5ccc(N)nc5)[nH]c4c3)cc2)CC1 587255009 UWGSOPASWLNLQA-UHFFFAOYSA-N 455.566 3.131 0 1 JFAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3C[C@@H]4[C@H](C3)CC4(F)F)n2)cc1OC(F)F 653671282 NEXYDZGOWLJGRG-XDQVBPFNSA-N 466.439 2.791 0 1 JFAF COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCC(C)(C)CO)c(OC)c1 773076 BPXZFUZNVSNDEC-GGAORHGYSA-N 455.555 2.996 0 1 JFAF N=C(N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)cnc(NCCc3ccccc3)c2=O)cn1 13526900 XTHGCQVGQZUAPA-UHFFFAOYSA-N 481.560 2.560 0 1 JFAF C[C@@]1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(c2cccc(C(=N)N)c2)=NO1 13799335 WTULADZJJBGGRF-DEOSSOPVSA-N 477.546 2.807 0 1 JFAF CC(C)NC(=O)N1CCC(Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)CC1 26838725 SNGZVYWWNAMYLG-DEOSSOPVSA-N 470.614 2.959 0 1 JFAF COc1ccccc1CNc1nc(N2CCC[C@@H](C(N)=O)C2)nc2cc(OC)c(OC)cc12 82125840 BYJNGSCVCIUWEA-MRXNPFEDSA-N 451.527 2.969 0 1 JFAF COc1ccccc1CNc1nc(N2CC[C@H](NC(C)=O)C2)nc2cc(OC)c(OC)cc12 82126789 RDKCRVNYWPDSQZ-KRWDZBQOSA-N 451.527 2.983 0 1 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@H]1CN(C)C(=O)C1CC1 95663753 BPYSZJNFGVGAPK-MCFFVMPBSA-N 455.530 2.976 0 1 JFAF O=C(C[C@@H]1CC[C@H](NC(=O)CCN2CCCCC2)[C@@H](CO)O1)NCc1ccc(Cl)c(Cl)c1 95677214 LTXSPIFYGNBEMC-DZFGPLHGSA-N 486.440 2.900 0 1 JFAF CNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)NCc4ccccc4)cc3C(=O)N2C)O1 95889318 IKFPBUFDBYUKKT-CBQOVEMMSA-N 466.538 2.525 0 1 JFAF CCOCC[C@@]1(Oc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)C(=O)NC(=O)[C@@H](N)C1=O 101035081 XVVZROOOIUBICS-UWJYYQICSA-N 466.412 2.595 0 1 JFAF COc1cnc(OC)n2nc(NS(=O)(=O)c3c(OCCCF)cccc3C(F)(F)F)nc12 103193625 XIOOIYLHXWCDOS-UHFFFAOYSA-N 479.412 2.700 0 1 JFAF COc1cc2c(cc1OC)[C@H](NC(=O)CN1CCN(Cc3ccccc3F)CC1)c1cnn(C)c1-2 103300480 WTKCPVAHKQZXKI-VWLOTQADSA-N 479.556 2.580 0 1 JFAF C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3cccc(CS(C)(=O)=O)c3)nc2n1 169054051 MMXPTOZFCASPMG-ROUUACIJSA-N 497.621 2.687 0 1 JFAF C[C@H]1CN(CCc2ccccc2)[C@H]2C[C@H](NC(=O)CCNC(=N)N)C[C@@]1(c1cccc(O)c1)C2 261083102 CANLYCCFEOWQDM-QLCJKUNUSA-N 463.626 2.735 0 1 JFAF COc1cc2nc(N3CC[C@@H](NC(=O)CCc4ccc(F)cc4)C3)nc(NC[C@H](C)O)c2cc1OC 299885992 WKPIEHJHLZUILL-QFBILLFUSA-N 497.571 2.907 0 1 JFAF CNc1nc(S(=O)(=O)c2ccc(=N)[nH]c2)ccc1-c1ccc([C@](C)(O)C(F)(F)F)cn1 473136666 UENQSWPRHPUNQA-SFHVURJKSA-N 453.446 2.595 0 1 JFAF Nc1ncnc2[nH]c(-c3ccc(I)c(I)c3)nc12 587178462 BRZZIESIAFJCKO-UHFFFAOYSA-N 463.020 2.811 0 1 JFAF Cn1c(=O)c(S(=O)(=O)c2ccc(F)cc2)cc2cnc(Nc3ccc4nc[nH]c4c3)nc21 653790528 ZNVJOXLPWWDRQN-UHFFFAOYSA-N 450.455 2.920 0 1 JFAF CCc1cc(-c2noc(-c3cccc(CNCC(C)C)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO 653853273 DUQFGCQLXQSBPX-QHCPKHFHSA-N 496.608 2.868 0 1 JFAF O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2C[C@H](O)[C@H](O)C2)c(-c2cncc(F)c2)c1 1772582786 DQHJXXLOZFBOBK-KDURUIRLSA-N 478.402 2.975 0 1 JFAF COc1ccc(-c2cc(C[C@@H]3CC[C@@H](O)[C@@H](CNS(=O)(=O)c4ccccc4)O3)no2)cc1 2356553063 MHPSHJATLDGSFV-XKCSPQBFSA-N 458.536 2.780 0 1 JFAF O=C(NC[C@H]1C[C@H]2CCN1C[C@@H]2CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)Nc1ccsc1 2356863703 USINHRAHRDLWRV-JXDTVZCFSA-N 467.639 2.861 0 1 JFAF CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCN2C(=O)c3ccccc3C2=O)CC1 600548 WVDFBNIWZBEDNH-UHFFFAOYSA-N 463.534 2.733 0 1 JFAF NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@]1(O)c2ccccc2-c2cnccc21 13641366 YOVRRAIKWUSKHH-OZXSUGGESA-N 476.964 2.717 0 1 JFAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OCCC[n+]4ccccc4)ccc3nc2-1 28360242 FXOLWRREUNRSBP-NDEPHWFRSA-N 484.532 2.836 0 1 JFAF CC(=O)Nc1ccc(NC(=O)C[C@H]2CCc3cc(Br)cc4[nH]c(=O)c(=O)n2c34)cc1 29326334 GNKQNFQWZSFCMS-MRXNPFEDSA-N 471.311 2.927 0 1 JFAF COc1cc(C(=O)N[C@H](CCC(=O)O)C(=O)Nc2ccc(F)cc2F)cc(OC)c1OC 40423097 GXWPPLPNXVAZIT-OAHLLOKOSA-N 452.410 2.593 0 1 JFAF O=C(O)Cn1nnc(-c2cnc(OCCCOc3cc(F)ccc3Br)s2)n1 73197435 YUPHLTIAZRSGKU-UHFFFAOYSA-N 458.269 2.631 0 1 JFAF CCCC[C@@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1C 82165853 ZXACALWMOPEFEE-TXTKFYIRSA-N 472.630 2.811 0 1 JFAF CC[C@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccccc1)CC3 82196476 XYLROMQKMKBNJS-LJQANCHMSA-N 491.592 2.732 0 1 JFAF CC[C@@H](C)[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 82236263 JJNZHRROOHSKMJ-SHBJFUFKSA-N 482.625 2.669 0 1 JFAF COc1ccc(CC2=NN3C([C@@H](CCc4ccccc4)[C@@H](C)O)=N[C@@H](C)[C@H]3C(=O)N2)cc1OC 95570197 OEARZJQHCLLMGS-NPGKMWDHSA-N 464.566 2.791 0 1 JFAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cncnc3)cnc2O[C@H]1CN(C)C(=O)c1cccc(F)c1 95708547 XIASHNOIPGUFTA-MFEFFIJZSA-N 493.539 2.670 0 1 JFAF COc1ccc(NC(=O)N2CC(=O)N3[C@@H](CO)[C@@H](c4ccc(Br)cc4)[C@@H]3C2)cc1 95797281 MDIYKUMEFYKWKI-BJLQDIEVSA-N 460.328 2.661 0 1 JFAF COc1cc(/C=C\C(=O)NCCCN(CCCCN)C(=O)/C=C\c2ccc(O)c(OC)c2)ccc1O 238787611 NJAWHKFGQISZLC-JMVBYTIWSA-N 497.592 2.915 0 1 JFAF C[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1cnccn1)[C@@H](O)c1ccccc1 299881965 OYRZAIJVIRCHNP-IZSMGAQTSA-N 460.534 2.515 0 1 JFAF NC(=O)c1[nH]c(=Nc2ccc3ccccc3c2)sc1NC(=O)c1ccc(CN2CC(O)C2)cc1 473179116 YUANSLDNJGPUHQ-UHFFFAOYSA-N 473.558 2.990 0 1 JFAF CCOCCCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2c1=O 6578192 DLZQKROHBZQIEC-UHFFFAOYSA-N 463.600 2.648 0 3 JFAF CCN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](Cc3ccccc3)(C1=O)N2C(=O)c1ccc(C(F)(F)F)cc1 61949099 GDUNLZMWOKYUTF-XZWCOCNFSA-N 499.489 2.604 0 3 JFAF CC(=O)N1CCC2(CC1)C[C@H](NC[C@H]1CCCO1)c1cc(C(=O)NC[C@@H]3CCCO3)ccc1O2 787816 HXLQYCDQVNOXRE-GIWBLDEGSA-N 471.598 2.569 0 1 JFAF COc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1CC[C@H](NC(=O)[C@@H]3CCCN3)C[C@@H]1C(=O)N2 25185236 BXSOPNGMMDKMGE-ORYQWCPZSA-N 482.968 2.809 0 1 JFAF biogenic O=c1cnn(-c2ccc(S(=O)(=O)N(Cc3ccccc3)Cc3ccccc3)c(Cl)c2)c(=O)[nH]1 26021988 LVEQVPDUVMVACO-UHFFFAOYSA-N 482.949 2.965 0 1 JFAF C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(-c3cncnc3)ccnc12 33820008 FVUIQVPDBGFGLM-MRXNPFEDSA-N 454.490 2.576 0 1 JFAF CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)NC(C)(C)C)CC[C@@H](N[C@H]2CCOC[C@@H]2F)C1 66097562 YYXLRFDKKPKCMM-OZMZTIRQSA-N 452.615 2.691 0 1 JFAF COc1cc(-c2nc(N3C[C@H](C)C[C@@H](C)C3)ncc2C(=O)NCCNC(C)=O)cc(OC)c1OC 82144768 WETQFIZMTSBDBZ-HZPDHXFCSA-N 485.585 2.518 0 1 JFAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2cc(F)cc(F)c2)O1)NCc1cccc(F)c1 95885683 VKHJBWNHSSKUKF-UARRHKHWSA-N 478.511 2.920 0 1 JFAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2cccc(Cl)c2)O1)Nc1ccccc1 95886218 SYYOGOYFMZKGDK-BLKABHOGSA-N 494.997 2.667 0 1 JFAF O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1cccnc1 95900441 MRXIFVFTBXIAKP-HWZPKBPFSA-N 451.523 2.521 0 1 JFAF Cc1ccc(S(=O)(=O)NCC[C@H]2CC[C@@H](NC(=O)Nc3ccccc3F)[C@H](CO)O2)cc1 95905734 KOOQVDHPRMSONO-HBGVWJBISA-N 465.547 2.533 0 1 JFAF OC[C@@H]1CCN(c2ncc(Br)c(OC3CN(c4ccc5ccccc5n4)C3)n2)C1 96168738 MLOFDFWRJFRIRY-CQSZACIVSA-N 456.344 2.874 0 1 JFAF NC(=O)[C@@]12C[C@H]3C[C@@H](C1)[C@H](NC(=O)C1(N4CCN(c5ccc(C(F)(F)F)cn5)CC4)CC1)[C@H](C3)C2 100066657 TZQSUCROPTURHG-AGTFTFTASA-N 491.558 2.551 0 1 JFAF CCc1cc(-c2noc(-c3cnc(N(CC)CC)c(C)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO 103245242 SQTAMGWBERXZHW-NRFANRHFSA-N 497.596 2.672 0 1 JFAF CCc1cc(-c2noc(-c3ccc(C(C)C)nc3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO 103245260 XWEMDPWLDATBMR-IBGZPJMESA-N 454.527 2.641 0 1 JFAF O=C(N[C@H](CO)C(=O)O)c1nc2ccccc2n([C@@H]2C[C@@H]3CC[C@H](C2)N3C2CCCCCCC2)c1=O 114712116 QKTCHVYOFICJPJ-FCIYXJNOSA-N 496.608 2.853 0 1 JFAF CCc1ccc(-c2nc(NCCNc3ccc([N+](=O)[O-])c(N)n3)ccc2N2CCN(C)CC2=O)cc1 143227123 FOHCCKKNZCKGCC-UHFFFAOYSA-N 490.568 2.999 0 1 JFAF COc1cc(O)c2c(c1)/C=C\CC(=O)NCCCOCCCNC(=O)CCC[C@H](C)OC2=O 169370513 OCJVBMRZQOSPOK-LYLYKKCESA-N 462.543 2.563 0 1 JFAF CCCCCCC(=O)O[C@@H]1[C@H]2CC[C@H]3[C@]1(C[C@@H](O)[C@@]1(O)[C@@H](C[C@@H](O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O 169373259 JXCDGKDLNGJEOP-OPUJAOGWSA-N 482.658 2.690 0 1 JFAF CN1C(N)=N[C@](C)(c2cc(NC(=S)c3ccc(C(F)(F)F)cn3)ccc2F)CS1(=O)=O 209483936 SNVDXMFUYVELBH-KRWDZBQOSA-N 475.493 2.832 0 1 JFAF Cn1cc(S(=O)(=O)N[C@H]2CC[C@@H](C(=O)N3CC[C@]4(C)c5cccc(O)c5C[C@@H]3C4(C)C)C2)cn1 218798954 OOIIRHSHDUAKQH-XRGTVHPRSA-N 486.638 2.714 0 1 JFAF COc1ccccc1NS(=O)(=O)c1ccc2nc(CN(C)S(=O)(=O)c3cccnc3)[nH]c2c1 586929503 WSXQRYKPYAGYBV-UHFFFAOYSA-N 487.563 2.588 0 1 JFAF COc1ccc(CN2C(=O)CC[C@H]2C(=O)N2C[C@H]3C[C@@H](CN(C(=O)OC(C)(C)C)C3)C2)cc1 653803278 KIVUVHKNACJWGT-SBHAEUEKSA-N 457.571 2.902 0 1 JFAF COC(=O)[C@@]1(CC(=O)c2ccnn2C)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962958973 QWQTYTLZXXCRJD-NRFANRHFSA-N 451.445 2.732 0 1 JFAF CC1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3CC(=O)N2c3ccccc3C[C@H]2C)CC1 6577343 MTVMGIDIFJVXCI-QGZVFWFLSA-N 469.563 2.993 0 3 JFAF aggregator CCc1nc2ccc(C(=O)N3CCN(C(C)=O)CC3)cn2c1N(CC)C(=O)NCCc1ccccc1 61906665 NCHBQKJSTCKVIW-UHFFFAOYSA-N 490.608 2.980 0 3 JFAF COc1cc2c(Cn3oc(=O)[nH]c3=O)cnc(C(=O)c3cccc(OC(C)C)c3)c2cc1OC 72318098 BANDZSSEYCAGBC-UHFFFAOYSA-N 465.462 2.762 0 1 JFAF COc1cc2nc(N3CCC[C@@H](C(N)=O)C3)nc(NCc3ccc4c(c3)OCO4)c2cc1OC 82119713 IODVAZKQIUQFIP-OAHLLOKOSA-N 465.510 2.690 0 1 JFAF CCN1C[C@@H]2CC[C@H](OC)[C@@]34[C@@H]2C[C@@H]([C@@H]13)[C@@]1(OC(C)=O)C[C@@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC(C)=O 85487101 BBSDIDRWIOUQCQ-SQCLBQAOSA-N 461.599 2.656 0 1 JFAF biogenic,in-vitro CN1[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]1[C@@H](C(=O)NCc1cc(F)cc(F)c1)[C@@H]2CO 95884592 MBUIMBFODARIMW-AZOUXBGGSA-N 469.532 2.994 0 1 JFAF CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCC(F)(F)F)O[C@@H]1CO2 95891453 HIXNGWSKFWETLY-QGPMSJSTSA-N 486.491 2.666 0 1 JFAF O=C(C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@@H]2[C@H](CO)O1)N1CCCCC1 95899821 FRTNEHYRALGGPK-XDCBZQCGSA-N 486.590 2.884 0 1 JFAF O=c1ccn(CCCS(=O)(=O)C[C@H](c2ccccc2)c2cccc(OCC3CC3)c2)c(=O)[nH]1 96172754 CMIVWVQFEPCWQG-HSZRJFAPSA-N 468.575 2.962 0 1 JFAF Cc1c(C(N)=O)sc2nc(SC[C@@H](O)CN3CCCCC3)n(-c3ccccc3)c(=O)c12 98083446 GNRMFVJSFVZASA-INIZCTEOSA-N 458.609 2.793 0 1 JFAF CCc1cc(-c2noc(-c3ccnc(C(C)C)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO 103244038 BUMUZYJYGCXMOQ-IBGZPJMESA-N 454.527 2.641 0 1 JFAF CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@@H](C)OC[C@@H](CO)N3S(C)(=O)=O 149728757 JOVIWIQLADFGSH-IUODEOHRSA-N 462.499 2.817 0 1 JFAF CC(=O)N/C(=C\c1ccco1)C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C 169338833 SUPBWMIQNUQJCG-ADCRLEBHSA-N 461.559 2.801 0 1 JFAF CCCN1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(OC)c3)[C@@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 195288293 ZDOUKWULYSCXNZ-RTTLUFELSA-N 467.566 2.643 0 1 JFAF COC(=O)Nc1nc2ccc([C@@]3(O)c4ccccc4C(=O)N3c3cccc(C(N)=O)c3)cc2[nH]1 231538861 MOYAPNCXSQAKCM-XMMPIXPASA-N 457.446 2.694 0 1 JFAF COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)Cc3ccccc3OC)C2)c1 299886024 WLOGIXIKOLHGAZ-QLBJFCOMSA-N 498.620 2.956 0 1 JFAF CCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1/C=C/CCNC(=O)/C=C/[C@H](C(C)C)NC1=O 473150875 MYCMGDKOXKUFQK-NBYJTAIHSA-N 496.652 2.552 0 1 JFAF COc1cc2nc([C@@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c2cc1F 586935879 JVQOIFIWEODVHR-CQSZACIVSA-N 475.951 2.818 0 1 JFAF CC1=C(c2ccc3nc(CNS(=O)(=O)c4ccc(Br)s4)[nH]c3c2)NNC(=O)C1 586942947 RTLWSADAMFJMPR-UHFFFAOYSA-N 482.385 2.621 0 1 JFAF O=S(=O)(c1ccc2nc(O)cc(-c3nc4cc(F)c(F)c(F)c4[nH]3)c2c1)N1CCOCC1 586961633 SISUMFGSKPJZHH-UHFFFAOYSA-N 464.425 2.922 0 1 JFAF COC(=O)[C@H]1NS(=O)(=O)c2cc(Cl)sc2[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587529731 BLVRXIVWNSGSFA-YLJYHZDGSA-N 467.952 2.975 0 1 JFAF COc1ccccc1C1=C(C)Oc2cc(O)ccc2[C@]12c1[nH]cnc1C[C@H]1C(=O)N3CCC[C@H]3C(=O)N12 963217383 FQCXRVAOIKLBTD-YHGPEZAFSA-N 498.539 2.949 0 1 JFAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ncc(C(F)(F)F)cn2)C[C@@H]1c1ccccc1F 1772601224 MKXIIFHJPBRZOJ-GOSISDBHSA-N 486.491 2.849 0 1 JFAF Cc1ccc(-n2nc(C(=O)N3CCN(C)CC3)nc2-c2ccc3c(c2)N(C2CC2)[C@@H](C)C(=O)N3C)cc1 1857601876 LSTCQUNBWNVCHK-IBGZPJMESA-N 499.619 2.964 0 1 JFAF C=c1ccccc1=C1NN=C(Sc2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)N1CC 1857603438 KPYFWUJORIVWQI-UHFFFAOYSA-N 492.914 2.764 0 1 JFAF Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N2CCCC2=O)C(C)(C)C)cc1 1857653897 UTQIQISFAOFPCJ-ZRCGQRJVSA-N 498.649 2.734 0 1 JFAF C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccc(C)cc1)C(=O)N1CCN(c2cccc(C)n2)CC1 1857755786 SQRPMPJRXJVWCX-DEOSSOPVSA-N 491.636 2.547 0 1 JFAF CC[C@@H](C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccccc1)C1CCCCC1 8673124 ZHZDRAIHGLSMGJ-NRFANRHFSA-N 461.584 2.814 0 3 JFAF O=C(Nc1ccc(Cl)cc1)N[C@@H]1CC[C@H](CCNS(=O)(=O)c2ccccc2F)O[C@@H]1CO 95600504 VWQJRNCSKVFBAN-BHIYHBOVSA-N 485.965 2.878 0 3 JFAF COc1cc(C(=O)C(=O)N2[C@H]3CCC[C@@H]2[C@@H]2c4cc(F)ccc4CCN2C3=O)cc(OC)c1OC 13681275 LBLTWQAWIYVBFM-DXIQSLLYSA-N 482.508 2.924 0 1 JFAF O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=S)Nc3ccc(Cl)cc3)CN21)Nc1ccccc1 15708118 SYALNZRHCHHKHY-ZCNNSNEGSA-N 472.014 2.987 0 1 JFAF biogenic O=C1Nc2ccc(-c3ccc4c(c3)OCO4)cc2C(=O)N2CC[C@H](NS(=O)(=O)c3cccs3)[C@H]12 25180711 DRMAGKGDLVOKHL-LAUBAEHRSA-N 497.554 2.658 0 1 JFAF biogenic O=C(NOC[C@@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1Cl 34251103 FCADPEDUULETPK-VIFPVBQESA-N 498.651 2.981 0 1 JFAF O=C1CC[C@@]2(O)[C@H]3Cc4ccc(Oc5nnnn5-c5ccccc5)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 34553749 SSAIAGQCSVOGMK-JXHGYLODSA-N 485.544 2.588 0 1 JFAF COc1cc([C@@H]2c3cc4c(cc3[C@H](NC(=O)CCl)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC 34910192 WZDBPQCRVZJXEN-AMAIZTLDSA-N 489.908 2.772 0 1 JFAF biogenic C[C@@H](NC(=O)c1ccc(O)c(-c2ccc(Cl)c(Cl)c2)c1)C(=O)NCCN1CCOCC1 45187082 MIIFIRXHROCCFR-CQSZACIVSA-N 466.365 2.933 0 1 JFAF O=c1[nH]c2c(O)ccc([C@@H](O)CNCC[S@](=O)CCCNCCc3cccc(Cl)c3)c2s1 72177795 HOMVMHUTJCEUHF-GTJUCTONSA-N 498.070 2.543 0 1 JFAF CCCCO[C@@H]1C[C@@H](C(=O)NC[C@H](O)c2ccccc2)N(C(=O)Cc2ccccc2OC)C1 82198174 KUDKCCUVZRRWGA-VJBWXMMDSA-N 454.567 2.874 0 1 JFAF COc1ccc(CN2C[C@@H](O)COC[C@H]3O[C@@H](CC(=O)N4CCc5ccccc5C4)CC[C@@H]32)cc1 95885525 MWUVOMKQDMDDFC-ZRIRBKMQSA-N 480.605 2.780 0 1 JFAF Cc1nn(C)cc1NC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)C4CCC4)cc3C(=O)N2C)O1 95888110 GJNGNQIURSTLTK-QTGUNEKASA-N 495.580 2.877 0 1 JFAF Cc1ccccc1S(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)O)O[C@@H]1CO2 95893229 RXPZKEATMSRBBD-IMFGXOCKSA-N 474.535 2.651 0 1 JFAF C[C@@H](C(=O)N[C@H]1[C@H]2CC3C[C@@H]1C[C@](O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 100066060 RSIROJJHJFVYIR-PJUAXAPGSA-N 452.521 2.667 0 1 JFAF CC(=O)Nc1ccccc1N1CCN(C[C@@H](O)COCCOc2ccc(Br)cc2)CC1 103254540 FTTRUPOADANZGZ-HXUWFJFHSA-N 492.414 2.986 0 1 JFAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2OC)[C@H]1C(=O)NCCCN1CCN(C)CC1 104233761 IHSRVXKQBBQVPM-AHWVRZQESA-N 480.609 2.939 0 1 JFAF Cn1c(N2CCO[C@@H](c3ccc(NC(=O)CN4CCCC4)cc3)C2)nc(-c2ccncc2F)cc1=O 113089688 DIFSVEWRUMBHAO-HSZRJFAPSA-N 492.555 2.594 0 1 JFAF Cn1c(N2CCO[C@@H](c3ccc(N4CCOC4=O)cc3)C2)nc(-c2ccncc2F)cc1=O 113091991 SIELBXMBMZAFPD-HXUWFJFHSA-N 451.458 2.516 0 1 JFAF N#Cc1c(N)nc(N)nc1N[C@H](c1nc2ccc(F)c(Cl)c2c(=O)n1-c1cccnc1)C1CC1 220886618 FANDEANFEOBRJE-KRWDZBQOSA-N 477.891 2.962 0 1 JFAF C[C@@H]1C[C@@]2(C)CC(=O)[C@H]1[C@@H]1C(=O)N(CCCCN3CCN(Cc4ccccc4)CC3)C(=O)[C@@H]12 253665804 HPEQTWUGEGMZOI-YRKDGIAMSA-N 451.611 2.821 0 1 JFAF CNS(=O)(=O)c1cc(-c2nc3cc(S(=O)(=O)Nc4ccccc4Cl)ccc3[nH]2)n(C)c1 586946940 GBEIZBUUXHXATH-UHFFFAOYSA-N 479.971 2.931 0 1 JFAF O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2[C@H](c2nc3cc(F)c(F)cc3[nH]2)N1 963700208 CVISQYJXTBVODQ-RJGXRXQPSA-N 492.482 2.963 0 1 JFAF Nc1ncc(-c2ncccc2OC(F)(F)F)nc1C(=O)Nc1ncccc1N1CC[C@@H](N)[C@H](F)C1 1772633714 SUKUYCBPKLCSMU-VXGBXAGGSA-N 492.437 2.542 0 1 JFAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2cnc(C(F)(F)F)cn2)C[C@@H]1c1cccc(F)c1 1772645352 UAMYHEOGDAWANF-QGZVFWFLSA-N 486.491 2.849 0 1 JFAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2cnc(C3CC3)nc2)C[C@@H]1c1ccc(F)cc1 1772656885 DRIDMZQZIIJZGH-OAQYLSRUSA-N 458.559 2.708 0 1 JFAF CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cc(OC)cc(C(=O)O)c2)o1 1857617458 GMHJUNNICSWWRZ-OAHLLOKOSA-N 475.498 2.501 0 1 JFAF CC(=O)O[C@@H](CC1=CC(=O)OC1)[C@]1(C)[C@@H]2CCC=C(C)[C@]2(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]1(C)O 2356337180 RPLOTRILOONHRJ-BXHHEPJQSA-N 492.565 2.788 0 1 JFAF COc1ccc(C(=O)O[C@@H]2C[C@](C)(O)CC(=O)[C@]3(C)[C@H](OC(C)=O)C[C@@](O)(C(C)C)[C@@H]23)cc1 2356429963 LUQKSULNNAXJGH-PJFWABQPSA-N 462.539 2.680 0 1 JFAF COc1ccc(CNC(=O)C[C@@H]2C[C@@H]3O[C@H](CNCc4ccccc4C(F)(F)F)[C@H](O)[C@@H]3O2)cc1 2356616643 AMKWPLKXCJXDRV-NLGOSWSYSA-N 494.510 2.796 0 1 JFAF CC=C(CCO)C(=O)OC(C)(C)[C@@]1(CC2=CN[C@@H](N)C=C2)Cc2cc3ccc(=O)oc3cc2O1 2356843415 NLKPIDSSTZRHQG-ATIYNZHBSA-N 466.534 2.835 0 1 JFAF CC[C@H](C)[C@@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1 756183 BIWCJMRCSGMYTA-JMLJLYKJSA-N 496.652 2.977 0 1 JFAF COc1cccc(CO[C@H]2C[C@@H](C(=O)NCc3ccccc3OC)N(C(=O)c3cnccn3)C2)c1 784937 SDLZLAWKARRXKN-GMAHTHKFSA-N 476.533 2.610 0 1 JFAF O=C(CN1CCC(O)CC1)Nc1cccc2c1C(=O)c1c-2n[nH]c1-c1ccc(N2CCOCC2)cc1 13492164 LEKQENSPYUBVKS-UHFFFAOYSA-N 487.560 2.520 0 1 JFAF N=C(N)c1cccc(-n2nccc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1 13861910 IRCLRBSKYJXBKZ-UHFFFAOYSA-N 460.519 2.723 0 1 JFAF CC[C@@H]1CCCCN1CCNC(=O)c1ccc2c(=O)n(Cc3ccc(OC)cc3)c(=O)[nH]c2c1 28639871 LCFBIALZPVHXAK-HXUWFJFHSA-N 464.566 2.741 0 1 JFAF C[C@H](CO)[C@H](C)CC[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 44430526 QLEHTNPUVWZOQF-ZNCSQDSCSA-N 482.702 2.714 0 1 JFAF CN1C(=O)NC(=O)[C@@]12Cc1ccc(NC(=O)CN(Cc3ccc(F)cc3)C(=O)C(C)(C)C)cc1C2 45254573 ZXDVAQKOPNOMPN-SANMLTNESA-N 480.540 2.858 0 1 JFAF O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(Cc3ccccc3)CC2)C(=O)N1 72106113 VEWFRRMUFDSOSK-UHFFFAOYSA-N 470.529 2.858 0 1 JFAF CC1(C)OC[C@]2([C@H](O)CC(=O)O)[C@@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]321 85945394 SZSLZBYOLTYIOE-IJHCIDMNSA-N 488.533 2.658 0 1 JFAF in-man COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OC[C@H](C)NC[C@H](C)[C@@H](OC)CN(C)C3=O)cc1 95868297 BZTZLQFAZUSDNR-QQMNAOGKSA-N 491.610 2.590 0 1 JFAF Cn1cnc(S(=O)(=O)N2CCCCN3[C@H](CO)[C@H](c4ccc(-c5ccc(F)cc5)cc4)[C@H]3C2)c1 95873658 NQCBOWANIGSZHM-VDKIKQQVSA-N 484.597 2.840 0 1 JFAF CC(=O)N1[C@H](C(=O)Nc2nccs2)[C@@H](CO)[C@@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@@H]21 95881786 JROUXBMWQRIOQN-HDTYGZQBSA-N 476.558 2.624 0 1 JFAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC3CC3)[C@@H]2N1Cc1ccccc1OC 100142600 HTMWEZISYHEYGX-QCTJHMCESA-N 463.578 2.580 0 1 JFAF COC(=O)c1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)c1 139415405 BKQIPNIYJKPTPT-IRXDYDNUSA-N 463.538 2.929 0 1 JFAF NC(=O)c1cccc2c(NCc3cccc(NC(=O)C4=CC[C@@H](N5CCOCC5)C=C4)c3)ncnc12 168164804 LSBLRFKCBQDXLO-NRFANRHFSA-N 484.560 2.866 0 1 JFAF Cc1c(Cc2ccccc2)nnc(N2CCN(c3cnc(C(=O)N4CCOCC4)cn3)[C@H](C)C2)c1C 201149737 WFCIUZNEBQUHJS-LJQANCHMSA-N 487.608 2.662 0 1 JFAF C[C@H](C(=O)Nc1ccc(Nc2nccc(-c3cnc(N4CC[C@H](F)C4)c(C#N)c3)n2)cn1)N(C)C 221299277 DSZZCMNXPZMQNP-QAPCUYQASA-N 475.532 2.986 0 1 JFAF COc1ccc(Cl)cc1C(=O)N1CC(C(=O)NCC(=O)COc2c(F)c(F)cc(F)c2F)C1 621485841 OTSYMKDFTJKVCG-UHFFFAOYSA-N 488.821 2.741 0 1 JFAF COC(=O)C(=O)C[C@@]1(c2cc(C)on2)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963186258 UQXJZLHDNPMACF-FZKQIMNGSA-N 460.792 2.630 0 1 JFAF O=c1ccc(OCCCN2CCN(c3ncccn3)CC2)nn1-c1ccc(Cl)c(Cl)c1 1772599041 DGGUHFSQGSCQFM-UHFFFAOYSA-N 461.353 2.920 0 1 JFAF Cc1cc(N2C[C@@H](c3nnc(S)n3-c3ccccc3)CC2=O)c(Cl)c(C)c1S(N)(=O)=O 1857592160 PLTYBLRPHNEJIZ-ZDUSSCGKSA-N 477.999 2.994 0 1 JFAF CC(C)C[C@H](NC(=O)CCNC(=O)OC(C)(C)C)C(=O)NC/C=C/S(=O)(=O)c1ccccc1 1857638339 RCUGUJBGLLAVOO-POUQMFDLSA-N 481.615 2.536 0 1 JFAF Cc1ccc(S(=O)(=O)Oc2ccc3c(CSC4=NCCC(=O)N4)cc(=O)oc3c2)cc1 1857762512 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1 JFAF C[C@H](Cc1nnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)s1)c1ccccc1 96173908 JMOLHHAEPSINPQ-BHOYOJGDSA-N 491.009 2.643 0 1 JFAF CC[C@H](C)[C@H](NC(=O)c1cccc(Cn2ccnc2)c1)C(=O)NS(=O)(=O)c1ccccc1 103229384 GSHOCTINXFMACF-UWJYYQICSA-N 454.552 2.581 0 1 JFAF CC(C)(C)OC(=O)N1CCC([C@@H](O)COC(=O)N2CCc3cc(S(C)(=O)=O)ccc32)CC1 103271281 CEHVPMIDJZJSCV-IBGZPJMESA-N 468.572 2.597 0 1 JFAF OC[C@H]1O[C@@H](c2cc(Cc3cc4ccccc4s3)c(Cl)c3c2CCO3)[C@H](O)[C@@H](O)[C@@H]1O 214211295 MWGDMQCAJUQFCF-CKSGFJDPSA-N 462.951 2.595 0 1 JFAF C[C@H]1C[C@]2(OC(=O)c3ccccc3)C(=O)[C@@]3(C)[C@H]4[C@H](CC[C@@]3(C)[C@H](O)[C@H]2[C@H]1O)C(C)(C)[C@@H]4O 238733215 BQWBELRGLGGKOD-CASMLEBLSA-N 456.579 2.982 0 1 JFAF CN(C)S(=O)(=O)c1ccc(OCc2nc3cc(Br)cc(C(=O)O)c3[nH]2)cc1 586931584 GEMOWHXMBFGRQZ-UHFFFAOYSA-N 454.302 2.853 0 1 JFAF NC(=O)c1cccc([C@@H]2C[C@@H]3CC[C@H](C2)N3CCN(CC2CCCCC2)C(=O)[C@@H](O)CCO)c1 1772609002 HFECIRNFIJUDRV-NDBXHCKUSA-N 471.642 2.648 0 1 JFAF COC(=O)c1ccc(O)c(NC(=O)CC[C@]2(C)C(=O)C[C@@H](O)[C@@]34C[C@H]5C[C@@H](O[C@@]5(C)C3)[C@H]24)c1O 2356734150 VGVPNVYKDNAHLX-CENHEUTJSA-N 473.522 2.517 0 1 JFAF CCN1CCC[C@@H]1CNS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 4035621 FHIVTPKLSIKCHA-MRXNPFEDSA-N 456.406 2.511 0 3 JFAF COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1C/C1=C\n1cnc2c(N)ncnc21)Oc1ccccc1 13911659 PZIVWEXKLFIBPR-VQVZSSCBSA-N 458.415 2.624 0 1 JFAF O=C(Nc1ccc(C[C@H](/N=c2\c(O)c(O)\c2=N/C2CC2)C(=O)O)cc1)c1c(Cl)cncc1Cl 25998875 UDEGAOXAPBVBLN-RGSASCSGSA-N 489.315 2.587 0 1 JFAF CCCn1c(=O)c2[nH]c(-c3cnn(Cc4nc(-c5cccc(OC)c5)no4)c3)nc2n(CCC)c1=O 28564268 VHCMKIWJHOKZOE-UHFFFAOYSA-N 490.524 2.677 0 1 JFAF CCC[C@@H](O)[C@@]1(O)c2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H]2C(=O)OC[C@@H]21)OCO3 34885231 KZYBOLJNLFHBSP-OKAFBXPXSA-N 486.517 2.724 0 1 JFAF Cc1cc(C)c2c(c1)C(=O)N([C@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)CC(=O)N2 82165603 GUKVKBBRZPAIPZ-SIKLNZKXSA-N 486.657 2.977 0 1 JFAF CCOC(=O)[C@H]1CC[C@@H](N2CC(NC(=O)CNc3nn(C)c4ccc(C(F)(F)F)cc34)C2)CC1 101448251 QTKVWRRRHCBCAH-CZIWCDLHSA-N 481.519 2.926 0 1 JFAF CCNC(=O)C(=O)[C@@H](Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1 114056011 HARYKFRZINTOMQ-HSZRJFAPSA-N 467.529 2.981 0 1 JFAF C[C@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)NCCO)cc2c(=O)cc(N3CCOCC3)oc12 116739004 NUNPRBAQGZCDLP-AWEZNQCLSA-N 473.476 2.803 0 1 JFAF CC1=C(C)C(=O)O[C@@H]([C@@](C)(O)[C@@]2(O)CC[C@@]3(O)[C@@H]4C[C@@H]5O[C@@]56CCCC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1 118937436 OILCCDVXJXTPHF-VFEPYAHFSA-N 488.621 2.978 0 1 JFAF endogenous,in-man CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(NS(=O)(=O)c4ccccc4)cc23)CC[C@@]1(C)O 146059561 BZFLWIQTRKQESN-XMSQKQJNSA-N 457.556 2.586 0 1 JFAF C[C@H]1C/C=C\[C@H]2C(=O)[C@H](C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]23[C@H](O)/C=C/[C@@](C)(O)C1=O 169293318 FAWYVFPVBYQAHD-HPLQPJHCSA-N 465.590 2.634 0 1 JFAF CCOC(=O)CNc1cc(CS(=O)(=O)/C=C/c2c(OC)cc(OC)cc2OC)cnc1OC 169338515 WAWGMDDFWWPOPM-BQYQJAHWSA-N 480.539 2.677 0 1 JFAF CO[C@@]1(C)CCN(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)CC[C@@H]1N 169699529 CEFGOJVGEBWJJZ-NYHFZMIOSA-N 491.568 2.989 0 1 JFAF O=C(N[C@@H]1CC[C@H](C(=O)NCc2ccccc2)NC1)c1ccc2[nH]nc(-c3ccncc3)c2c1 205014708 NITVGZXWRVOTRX-NFBKMPQASA-N 454.534 2.792 0 1 JFAF CC(C)N(C)C(=O)COc1ccc2c(c1)CCn1c-2cc(OC[C@H]2COc3ccccc3O2)nc1=O 209710654 LOUWUMSOVWVSNU-HXUWFJFHSA-N 491.544 2.931 0 1 JFAF CO[C@H]1CN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cncnc2)C[C@@H]1O 224414762 HSZKZOAFPZIIMI-OALUTQOASA-N 475.427 2.885 0 1 JFAF COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCCC[C@H]4CO)nc3n2)cc1CO 473179078 HCOQQGLGLJQOHI-PXNSSMCTSA-N 479.581 2.769 0 1 JFAF CCOC(=O)[C@@H]1N(C)S(=O)(=O)c2ccccc2[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587533517 WOKMSCRNZQRAPK-UPVQGACJSA-N 455.532 2.992 0 1 JFAF Nc1ncc(-c2cc(N3CC(N4CCCCC4=O)C3)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F 653686481 ZOFWSLGZHDMAAR-UHFFFAOYSA-N 495.481 2.769 0 1 JFAF COc1cccc2cc3c(nc12)[C@@](C)(CC(=O)Nc1cccc(NC(=O)CC(C)=O)n1)NCC3 963048781 UJUIGROHPWPLKA-RUZDIDTESA-N 461.522 2.946 0 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O=C(N[C@H]1Cc2ccccc2N(CC(=O)N2CCC(O)CC2)C1=O)c1cc2cc(Cl)sc2[nH]1 13974692 HEXMHSAEGLWGCJ-KRWDZBQOSA-N 486.981 2.554 0 1 JFAF Cc1cc(COc2ccc([C@]3(N4CCOCC4)C(=O)NC(=O)N=C3O)cc2)c2ccccc2n1 28472669 BKBMJVASMYYCKO-UHFFFAOYSA-N 460.490 2.856 0 1 JFAF COc1cc(C(=O)N[C@H](CCC(=O)O)C(=O)Nc2ccc(Cl)cc2)cc(OC)c1OC 40951424 YAULWGVMRBKLGL-OAHLLOKOSA-N 450.875 2.968 0 1 JFAF Cc1cc(O)c2c(c1)[C@@H](C[C@H]1OC[C@@H](OC(=O)c3ccccc3)[C@@H](O)[C@@H]1O)c1cccc(O)c1C2=O 44418002 HQLGEJWTJQYJJK-XIHILNEPSA-N 490.508 2.819 0 1 JFAF O=C(CCC12CC3CC(CC(C3)C1)C2)N1CCOCCOCCOCCOCCOCC1 72105450 ZIPWTHBCBIZMOZ-UHFFFAOYSA-N 453.620 2.908 0 1 JFAF O=C(NC[C@H](O)c1ccccc1)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1 82196955 KTOKMBMRTUXRQT-GPXOXTDOSA-N 474.561 2.559 0 1 JFAF CCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@H]1C 95690678 MDHLDPDUZLKUJE-YZZKKUAISA-N 489.613 2.794 0 1 JFAF Cc1ccc(S(=O)(=O)Nc2cccc3c2O[C@@H](CN(C)C)[C@@H](C)CN([C@H](C)CO)C3=O)cc1 95833346 DSAPYWQXEDGNLO-SVMVAKDDSA-N 475.611 2.578 0 1 JFAF COc1ccccc1CNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccccc2)O1 95884958 KHVVARGQEBVRBN-PIATZUFCSA-N 483.565 2.543 0 1 JFAF COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CCN2CC(=O)NCCCN(C)C)cc1OC 96913892 NAJWMUFRZBTZMB-JOCHJYFZSA-N 485.625 2.931 0 1 JFAF O=C(Nc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1)c1cc(F)ccn1 96923538 CJDLHVDTFICCKV-OAQYLSRUSA-N 482.493 2.929 0 1 JFAF COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)C5CCOCC5)C4)c3C2)cc1Cl 113568619 VRHXTGYQWBJUEP-KRWDZBQOSA-N 473.961 2.503 0 1 JFAF Cn1cnc(S(=O)(=O)NCCOc2cccc(C3(Cc4ccccc4)CN(CCF)C3)c2)c1 114734645 LCCOIUSPPDYVKE-UHFFFAOYSA-N 472.586 2.543 0 1 JFAF Cc1[nH]c2cc([C@@H]3CCCCN3C(=O)c3cc(F)ccc3NS(C)(=O)=O)nn2c(=O)c1C 147354465 FZSHHXGLLSJOAJ-SFHVURJKSA-N 461.519 2.517 0 1 JFAF C[C@@H]1CN(C(=O)c2ccc(Cl)cc2-n2nccn2)[C@H](Cc2cccc(-n3nccn3)c2)CO1 222041216 JTIZTURJDNZRRX-OXQOHEQNSA-N 463.929 2.974 0 1 JFAF Cc1ccc(-n2nccn2)cc1C[C@@H]1COCCN1C(=O)c1ccc(Cl)cc1-n1nccn1 222093203 BZOBPULTAMYVQD-HXUWFJFHSA-N 463.929 2.894 0 1 JFAF 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O=C(Nc1ccc(Cl)cc1)[C@H]1CN(CCO)C[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F 58592265 PKDZWYCTNYITJK-PMACEKPBSA-N 498.942 2.748 0 1 JFAF CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccccc2C)n1)C(=O)OCCc1ccccn1 82071252 OVAJROFFGXQHAD-OAQYLSRUSA-N 482.562 2.756 0 1 JFAF CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1C(C)C 82165687 KMURXQRKYGHZIH-DNQXCXABSA-N 486.657 2.976 0 1 JFAF COCCCc1nn(CC(F)(F)F)c2[nH]c(=O)c3c(c12)CCN(C(=O)COCc1ccccc1)C3 82196075 XSJPOWWLTZUFEX-UHFFFAOYSA-N 492.498 2.967 0 1 JFAF COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)Cc3ccccc3OC)C2)c1 82214451 YFWOOAICHRFZBT-LIONHTAISA-N 496.604 2.852 0 1 JFAF CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CC(C)C 82235306 ZCLMYWJYACDXSE-YADHBBJMSA-N 458.603 2.503 0 1 JFAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)c1ccncc1)CC31CCN(C(C)=O)CC1 95865254 HULWHIZAECZNOT-QFIPXVFZSA-N 462.550 2.651 0 1 JFAF COCCNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@H]2[C@@H](CO)O1 95900157 YTKBERXWJLPYRP-SSTRHAATSA-N 473.501 2.617 0 1 JFAF C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@H]1C[C@H]3O 118915465 RFDAIACWWDREDC-IKNATTSXSA-N 465.631 2.565 0 1 JFAF endogenous,in-man CCCCNC(=O)[C@H](C)C[C@@H](O)[C@@H](N)CC(C)(C)CC(=O)N1C[C@@H](C(=O)OC)Cc2ccccc21 169353022 VROPGBJWKDHPPG-LCKKVJLRSA-N 489.657 2.802 0 1 JFAF CC(=O)O[C@@]12C=C(C)[C@@H]([C@@H](C)C1)[C@@H]1C(=O)N(CCCN3CCN(c4ccccc4)CC3)C(=O)[C@@H]12 169370922 WYGBIRAMGFCIIV-QZFLLOCVSA-N 465.594 2.718 0 1 JFAF COCC(C)(C)CNC(=O)c1ccncc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1 169701739 SITJLODQTBENOM-UHFFFAOYSA-N 476.541 2.937 0 1 JFAF CNC(=O)c1cc(CCC(=O)O)ccc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1 169701937 DBNDSDTWULRLLN-UHFFFAOYSA-N 461.482 2.517 0 1 JFAF CCOCc1c(-c2cc3cc(C)cc(OC)c3s2)c2c(N)ncnn2c1C(=O)N[C@@H]1CCNC1=O 218074026 DDNVTIXZSMOZTO-OAHLLOKOSA-N 494.577 2.665 0 1 JFAF N#Cc1cc(-c2ccnc(Nc3ccc(CN4CCOCC4)nc3)n2)cnc1NC[C@H]1CCOC1 223231964 FMVPNFXYIVDSBJ-GOSISDBHSA-N 472.553 2.829 0 1 JFAF CCOC(=O)C[C@@]1(C(=O)OCC)c2c(ccc(OC)c2OC)CCN1C(=O)c1ccccc1N 963134834 DCSJOAGUPCDNRC-VWLOTQADSA-N 470.522 2.696 0 1 JFAF CC1=CC=CC[C@H](C)NC(=O)C=CC=CC=CC[C@H](O)[C@H](O)[C@@H](O)C[C@H](O)C=CC=CC=C1 2356803130 WTBOXAKMICKQOJ-BUYUYZSNSA-N 455.595 2.958 0 1 JFAF CCOc1ccccc1NC(=O)Cn1c(=O)n(CCC(=O)NC2CCCC2)c(=O)c2ccccc21 4101415 MNKOBJSFMACBGK-UHFFFAOYSA-N 478.549 2.650 0 3 JFAF COC(=O)c1cn(-c2ccc3c(c2)[C@]2(CC(=O)N(C)[C@H]2c2ccccc2)C(=O)N3CC(C)C)nn1 203470814 XKSFLWTYEYGCFN-OZXSUGGESA-N 473.533 2.898 0 3 JFAF COc1ccc(Br)cc1[C@H]1ON=C(c2ccccc2)[C@H]1C(=O)NCCOCCO 4049451 YTVBVMJNRAMHBD-UYAOXDASSA-N 463.328 2.675 0 1 JFAF CC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)c2ccnc3ccccc23)cc1)C(=O)O 13443081 OMZORNIMBXJAPX-GOTSBHOMSA-N 474.517 2.610 0 1 JFAF COc1ccc([C@@H](OC(C)=O)[C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c(C(=O)O)c1OC 14612472 BHGUILBSZCQXQU-WOJBJXKFSA-N 473.478 2.973 0 1 JFAF biogenic COc1ccccc1N1CCN([C@@H](C)CCN2C(=O)N[C@@H]3c4ccccc4O[C@H]3C2=O)CC1 40424171 SUPURMMCQVEOPY-JJEOQYAHSA-N 450.539 2.650 0 1 JFAF COc1cccc(CNC(=O)c2cc(C(F)(F)F)nn2-c2csc(CNC(=O)[C@H](C)N)c2)c1 40891576 ZANVLOGENAXDEA-LBPRGKRZSA-N 481.500 2.855 0 1 JFAF CNCC1(c2ccc(N3CC[C@@H]4C(S(C)(=O)=O)=NN(c5ccc(OC)cc5)[C@H]4C3=O)cc2)CC1 40895590 QEGUWDCBAMUNMT-FCHUYYIVSA-N 482.606 2.546 0 1 JFAF CC(=O)N1CCN2CCCc3c(C)c4c(n3-c3ccc(C(N)=O)c(c3)NC[C@H]2C1)CC(C)(C)CC4=O 71341223 XCDOJFUINLERIX-FQEVSTJZSA-N 491.636 2.931 0 1 JFAF CCOCCOCc1ccn2ncc(C(=O)NCCCN3CCN(c4ccccc4OC)CC3)c2c1 82149171 BBOKZSYVAQYXBY-UHFFFAOYSA-N 495.624 2.838 0 1 JFAF CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(-c3cccnc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C 95708529 ZYRLYIRXWRLBRT-SPEDKVCISA-N 490.626 2.567 0 1 JFAF COCC(=O)N1CCC2(CC1)CN(C(=O)NC1CCCC1)[C@H](CO)c1c2c2ccc(OC)cc2n1C 95794743 WRVXHSKLMXANSU-JOCHJYFZSA-N 498.624 2.695 0 1 JFAF O=C1CN(S(=O)(=O)c2cccc(F)c2)C[C@@H]2[C@@H](c3ccc(-c4ccc(F)cc4)cc3)[C@@H](CO)N12 95795679 WCRCLFIZFUXAOZ-VDKIKQQVSA-N 484.524 2.992 0 1 JFAF CCCNC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)CC)C[C@@H](C)[C@H](OC)CN(C)C2=O 95868247 VIRXVMSKLPOFME-CBGDNZLLSA-N 462.591 2.961 0 1 JFAF COc1cc(/C=C/C(=O)N2CCN(C3=NC(=O)[C@@H](c4ccccc4)O3)CC2)cc(OC)c1OC 169346479 BTYUXBXAJNCSQJ-DGSRBQDKSA-N 465.506 2.524 0 1 JFAF COc1cccc(CC(=O)N[C@@H]2CC[C@@]3(O)[C@@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@@H]2O6)c1 169692955 NDMFIPAPAHHNRM-WNFHYSIISA-N 490.600 2.692 0 1 JFAF CC(=O)c1cn(CC(=O)N2C[C@H](F)[C@@H](O)[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc12 473164990 MIYOEJALRBUQAW-OFAXGOBFSA-N 489.906 2.863 0 1 JFAF COc1ccc2c(c1)[C@]1(CCO2)C[C@H]1c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 586918416 YKHYTTJHKMXDMM-MBSDFSHPSA-N 455.536 2.800 0 1 JFAF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4cc(S(N)(=O)=O)ccc4[nH]3)cc2)cc1 586944882 PKZKZKQOMOUZII-UHFFFAOYSA-N 484.559 2.558 0 1 JFAF N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2cc(F)c(F)cc2[nH]1 587045216 GDLFTKSVYWFEIQ-RNVRALISSA-N 480.585 2.853 0 1 JFAF C[C@@]1(c2ccc3c(c2)OCCOCCOCCOCCOCCO3)NCCc2ccc(O)cc21 963344111 YPQVBQCKBOJVKE-SANMLTNESA-N 473.566 2.639 0 1 JFAF C[C@@H](Oc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)c(F)c1O)[C@@H](O)c1cnc[nH]c1=N 1857587410 YBFNTSJUJFUYDT-QZVFWJELSA-N 499.318 2.663 0 1 JFAF CCOc1ccccc1N1CCN(C[C@@H](O)COc2cc3c(cc2OC)CO[C@@H](C)C3=O)CC1 1857621431 SWOUTBBDHGUMQN-AZUAARDMSA-N 470.566 2.757 0 1 JFAF COc1ccc2c3c4n(c(=O)c2c1OC)[C]1C=CC(OCC(=O)NCCCN(C)C)=CC1=C4C=CN3 2356830661 XYAFWNWEHFTLJV-UHFFFAOYSA-N 489.552 2.643 0 1 JFAF COc1ccc(-n2nnnc2[C@@H](CCSC)N2CCC3(CC2)C(=O)NCN3c2ccccc2)cc1 72138064 XWOFNSJOTIAGOO-JOCHJYFZSA-N 493.637 2.894 0 3 JFAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2OC)[C@@H]1C(=O)NCCN1CCOCC1 4152473 JNCONLYJIJSKNJ-VWNXMTODSA-N 453.539 2.634 0 1 JFAF O=c1cnn(-c2cc(Cl)c(Oc3ccc(O)c(S(=O)(=O)NC4CCC4)c3)c(Cl)c2)c(=O)[nH]1 13487253 LLJGHOITDXIDEQ-UHFFFAOYSA-N 499.332 2.556 0 1 JFAF CCc1c2c(nc3cccc(OC)c13)-c1cc3c(c(=O)n1[C@@H]2OCCOC)COC(=O)[C@]3(O)CC 27195599 MBEYPLMEYHNPDX-RSXGOPAZSA-N 480.517 2.812 0 1 JFAF CC[C@@H](Cc1coc2nc(N)cc(N)c12)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1 29562192 IMJCIHFHJWNKIN-YVEFUNNKSA-N 454.483 2.776 0 1 JFAF N[C@H](Cc1nc(-c2ccc(F)cn2)no1)C(=O)NC1=C(C(=O)O)C[C@H](c2cc(F)cc(F)c2)CC1 49037424 HBYNOPHXXILWRU-PIGZYNQJSA-N 487.438 2.841 0 1 JFAF O=C1O[C@@H](CNS(=O)(=O)c2ccc(F)cc2Cl)CN1c1ccc(N2CCOCC2)c(F)c1 95586069 LVVBMUOFCMLWLN-HNNXBMFYSA-N 487.912 2.759 0 1 JFAF O=C(O)CCC(=O)Nc1ccc2c(c1)C(Nc1cccc(Br)c1)=NS2(=O)=O 95589571 BFURQMFTTSOESG-UHFFFAOYSA-N 452.286 2.813 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(Cc2cncnc2)C[C@H]1C 95686925 LHWXHFFXRZHCFZ-NXMSCROESA-N 481.597 2.831 0 1 JFAF COCCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4ccccc4)cc3C(=O)N2C)O1 95888789 OSYQMFUNWKBWRP-XKCSPQBFSA-N 496.564 2.864 0 1 JFAF COC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4ccccc4OC)cc3C(=O)N2C)O1 95889275 QSNLQVHUKDLDQK-XWFZLUIHSA-N 468.506 2.891 0 1 JFAF C[C@@H]1C=NC(S(=O)(=O)N2CC[C@@H]3[C@H]2c2cc(-c4ccccc4F)ccc2N(C)[C@H]3CO)=N1 100138284 XWWQXQSAOXPZDK-XCAIGLTISA-N 456.543 2.825 0 1 JFAF COc1ccccc1N1CCN(CCCCN2C(=O)C[C@@H](NC(=O)C[C@H]3C[C@@H]4CC[C@@H]3C4)C2=O)CC1 101086044 VDXRQLKUIDYFID-SSGKUCQKSA-N 496.652 2.667 0 1 JFAF Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(Nc3cccc(-c4nn[nH]n4)c3)c2c1=O 115626333 RNPRSCSXXXCESV-UHFFFAOYSA-N 455.482 2.542 0 1 JFAF Cc1nc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)C(C)C)[C@H]3c3ccccc3OCCO)cc2)no1 169695634 UBYAYHAIOGZLSH-NHCUHLMSSA-N 463.490 2.914 0 1 JFAF O=S(=O)(Cc1nc(-c2cccc3[nH]ccc23)nc2c1OC[C@@H]1COCCN21)C(F)(F)F 218164771 XCGNXFKEMMMUMN-NSHDSACASA-N 454.430 2.657 0 1 JFAF COC(=O)C(C(=O)OC)c1cc(OC)n(-c2cccc(-c3cccc(C(=O)O)n3)c2)c1OC 587937361 KPMPFWPUUCJEBF-UHFFFAOYSA-N 454.435 2.684 0 1 JFAF O=C1COc2ccc([C@@]3(CN4CCNCC4)NCCc4cccc(-c5ccccc5)c43)cc2N1 962673216 YACMEDKPDWVAIY-MUUNZHRXSA-N 454.574 2.979 0 1 JFAF [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)[C@H](C)c4ccc(-n5cnnn5)nc4C)C[C@H]3CO2)c1C 1772649977 MSAWLTVOHWGWAU-NRJQMVOHSA-N 490.543 2.752 0 1 JFAF Cc1cnc2c(N)c(C(=O)NCCc3cc(F)c(N4C[C@@H]5CC[C@H](C4)N5)cc3F)sc2n1 1857536988 DNSMLYXUQYBSDA-OKILXGFUSA-N 458.538 2.773 0 1 JFAF CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](Nc2ncc(Br)cc2N)[C@H]1NC(C)=O 1857554923 UQXVIQMXRBCGRL-GVDBMIGSSA-N 455.353 2.700 0 1 JFAF CC(=O)O[C@@H]1O[C@@H]2O[C@@H]3OC(=O)C(=CC[C@]4(OC(C)=O)CCCC(C)(C)C4)[C@@H]3[C@H]2[C@@H]1OC(C)=O 2356421542 NMUUJHGEYJKFAT-CRVYNOPWSA-N 480.510 2.528 0 1 JFAF COC(C)(C)[C@@H](O)COc1c2ccoc2c(OC[C@H](O)C(C)(C)OC)c2oc(=O)ccc12 2356431763 DMCWOVPLEIHAKA-HOTGVXAUSA-N 450.484 2.869 0 1 JFAF CC=C(C)C(=O)O[C@@H]1CC(C)=C[C@H](OC(C)=O)C[C@](C)(O)C=C2OC(=O)C(COC(C)=O)=C21 2356462539 WJLVBNZNHMFQIQ-PDOGEWKWSA-N 462.495 2.588 0 1 JFAF CC1=C(C)C(=O)O[C@@H]([C@@H](CO)[C@@H]2CC[C@H]3[C@@H]4C[C@H](O)[C@@]5(O)CCCC(=O)[C@]5(C)[C@H]4C[C@@H](O)[C@@]32C)C1 2356495498 UHWZHELCERUWCD-VYUFCPGXSA-N 490.637 2.531 0 1 JFAF N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCC2)c1 3834155 SHAPLXCLVYRXBM-QFIPXVFZSA-N 450.564 2.636 0 1 JFAF COC(=O)/C=C1/CCN(C[C@@H]2CN(C(=O)OC)CCN2C(=O)Cc2ccc(Cl)c(Cl)c2)C1 13832131 CCBLOJDTYGWQLE-ZFOVBUMHSA-N 484.380 2.620 0 1 JFAF CCCCc1cc(=O)oc2c(C)c(OCC(=O)NCC(=O)N[C@H](C(=O)O)[C@H](C)CC)ccc12 15955424 UDIOIXLFILHMIM-PEBXRYMYSA-N 460.527 2.555 0 1 JFAF biogenic CN[C@H](C(=O)N[C@H](C(=O)N(C)CCCC(=O)O)C(C)(C)C)C(C)(C)c1cn(C)c2ccccc12 34656421 HSTPOJHZCHGIPA-FGZHOGPDSA-N 472.630 2.898 0 1 JFAF COc1ccc2c(c1)N(CCN1CCC(NCc3cc4c(cn3)OCCO4)CC1)C(=O)CS2 34846057 YTJSACWQHCVCST-UHFFFAOYSA-N 470.595 2.554 0 1 JFAF CN(C1CCCCC1)S(=O)(=O)N1CCC[C@H](C(=O)NC2CCN(Cc3ccccc3)CC2)C1 36146053 LZAFQLBWTFBQAH-QFIPXVFZSA-N 476.687 2.989 0 1 JFAF CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](NCCO)C4)C3)cc2)cc1 36351787 OCHVLEMQSDNOOG-RPBOFIJWSA-N 464.610 2.839 0 1 JFAF O=C(O)CN1CN(Cc2cc(F)c(F)cc2F)S(=O)(=O)c2cc(Br)ccc21 66258715 VRDLJMHJEOPTII-UHFFFAOYSA-N 465.247 2.919 0 1 JFAF CCOc1ccc(Cc2cc3c(cc2Cl)OCCCOC[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@@H]2O)cc1 72113770 UDZOMCSFZYQATQ-SJSRKZJXSA-N 464.942 2.651 0 1 JFAF COc1ccc([C@H](O)CNc2ccc(CCNC[C@@H](O)c3ccc(O)c(CO)c3)cc2)c(OC)c1 73240782 XRSUPIYFYKQOFL-CLJLJLNGSA-N 482.577 2.913 0 1 JFAF COc1ccc(CNc2nc(N3CC[C@@H](NC(C)=O)C3)nc3cc(OC)c(OC)cc23)cc1 82126990 WEMUHELEQJMPFX-QGZVFWFLSA-N 451.527 2.983 0 1 JFAF CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1[C@@H](C)CC 82237038 HCDPKBMYSZZKTA-ZLGUVYLKSA-N 479.021 2.766 0 1 JFAF O=C(C[C@H]1CC[C@H](NC(=O)Nc2ccc3c(c2)OCO3)[C@H](CO)O1)NCc1ccc(Cl)cc1 95905830 LKIWLVFKNLANKL-LQWHRVPQSA-N 475.929 2.805 0 1 JFAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCC)[C@@H]2N1C(=O)Nc1cc(F)ccc1F 100142711 ICXYKFCCQOPFQC-DRNYTRFFSA-N 486.519 2.882 0 1 JFAF Cc1cccc(NC(=O)[C@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3C)N(C3CC3)C(=O)[C@H]24)c1 101395030 XQWIAMNITZPBOF-FULVSBOFSA-N 463.578 2.941 0 1 JFAF COc1ncc(-c2cccc(S(=O)(=O)Nc3ccsc3S(N)(=O)=O)c2)cc1Cl 148409048 HWRCYKDMQBYLOC-UHFFFAOYSA-N 459.958 2.920 0 1 JFAF CNC(=O)c1nc([C@@H]2CCCO2)ccc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1 169701798 LTPSEOSXQXIPGK-SFHVURJKSA-N 460.498 2.746 0 1 JFAF O=C(N[C@@H](Cc1ccccc1)C(=O)NCC(=O)n1nnc2ccccc21)OCc1ccccc1 207069456 XSMCDVIMBLNQCO-NRFANRHFSA-N 457.490 2.725 0 1 JFAF CNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3n[nH]nc3c2)[nH]1 219321955 DJBFEKVYYHLZHK-HNNXBMFYSA-N 452.544 2.972 0 1 JFAF C/C(=C\[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1)[C@@H]1OC(=O)/C=C/CC/C=C/C[C@@H](O)[C@@H]1C 238757312 IVFXTQLBVDABOI-DVYWRAFASA-N 475.582 2.537 0 1 JFAF COC(=O)c1cc(Cl)c2[nH]c([C@@H]3CCCN3C(=O)CNS(=O)(=O)c3ccc(C)cc3)nc2c1 586940091 HWBKQVILDMWDSR-SFHVURJKSA-N 490.969 2.953 0 1 JFAF Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3c(S)nc(S)nc3[nH]2)cc1 586952275 HIAVJKRQYCGOOD-LBPRGKRZSA-N 496.640 2.783 0 1 JFAF Cc1n[nH]c(C)c1CCC(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@H](C)NC(=O)C1 618018346 YTTKJJSWGOUWCN-HNNXBMFYSA-N 490.004 2.548 0 1 JFAF Cc1cc(C)c([C@@]2(C)N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)c(O)n1 963684264 CPEXVOOIGXHPSR-BERHBOFZSA-N 475.545 2.700 0 1 JFAF COC(=O)Cc1ccc(OC[C@H](O)CN2CCN(c3ccc(Br)cc3)CC2)cc1 1857763730 UVNUFDMBXRXOSI-HXUWFJFHSA-N 463.372 2.727 0 1 JFAF CC=C(C)C(=O)O[C@H](c1cc(OC)c2c(c1)OCO2)[C@H](C)OC(=O)[C@](C)(O)[C@H](C)OC(C)=O 2356420698 KMSUZYPTBOBWED-GQKVQPOMSA-N 466.483 2.609 0 1 JFAF CCCCCC[C@H](O)C=CC(=O)O[C@@H]1[C@H](C)O[C@](C)([C@H](OC(C)=O)[C@H](C)C(=O)O)[C@H](O)[C@H]1C 2356706023 OEOZRSNZAPXESQ-WGNWKXKZSA-N 472.575 2.613 0 1 JFAF COc1cc(NC(=O)O[C@@H]2CO[C@@H]3[C@H]2OC[C@H]3n2nnnc2SC2CCCC2)cc(OC)c1 2356805607 ADEUIWPTHNYDEP-YRXWBPOGSA-N 477.543 2.681 0 1 JFAF CCOc1ccccc1NC(=O)Cn1c(=O)ccc2cc(S(=O)(=O)N3CCCC3)ccc21 8600960 OJSUBAVVVVMLAS-UHFFFAOYSA-N 455.536 2.823 0 1 JFAF NS(=O)(=O)c1ccc(-n2cnc(Cl)c2-c2ccc(OCCO[N+](=O)[O-])c(F)c2)cc1 35324842 GEZMSDKWOULHOA-UHFFFAOYSA-N 456.839 2.566 0 1 JFAF CCN(C[C@](O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1ccccc1 40933782 WKDXLOVRIVCWST-JOCHJYFZSA-N 493.461 2.779 0 1 JFAF C[C@@H]1CN(CCc2ccccn2)CCN1S(=O)(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1 40950928 HATUMRZTCLZXBM-UZLBHIALSA-N 457.518 2.789 0 1 JFAF O=C1CC2(CCN(c3ccc(C(=O)NC[C@@H](O)c4ccccc4)nn3)CC2)Oc2ccccc2N1 71319021 MDWNFVVVDDPHLK-OAQYLSRUSA-N 473.533 2.700 0 1 JFAF Cc1onc(-c2ccccc2)c1C(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)NCCO 82209734 TXKUIUMPIMNIIN-SFTDATJTSA-N 455.555 2.939 0 1 JFAF C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)N3CC[C@H]4CCCC[C@@H]4C3)CC2)cc1 84730324 UHLAXZLHHGCTPG-RTBURBONSA-N 460.600 2.750 0 1 JFAF Cc1nc([C@H](NC(=O)C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CCCCN2)sc1CCO 84758285 GSKCHFXMXSYFCC-DOTOQJQBSA-N 454.955 2.717 0 1 JFAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1cccnc1)CC31CN(C(=O)c2cccnc2)C1 95661067 BUVHCBPFLOHZTD-QHCPKHFHSA-N 469.545 2.910 0 1 JFAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)CC1CC1)CC31CN(C(=O)NC(C)C)C1 95796782 POJIKDBTUUBEIH-HXUWFJFHSA-N 454.571 2.534 0 1 JFAF CNC[C@@H]1Oc2c(NC(=O)Nc3ccc(OC)cc3)cccc2C(=O)N([C@H](C)CO)C[C@H]1C 95847205 MNZQRFVQCQGZAM-ZOCZFRKYSA-N 456.543 2.779 0 1 JFAF CN1[C@@H]2c3ccc(-c4cccnc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N1CCC(Cc2ccccc2)CC1 95879985 PKBJFXXGDHKGPF-GDWZEYGFSA-N 498.627 2.985 0 1 JFAF O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccccn1 95902047 WYDHQCWIOCTAOJ-NROSNUSPSA-N 451.523 2.521 0 1 JFAF C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCC3CC3)[C@H]2N1Cc1ccccc1OC 100142597 HTMWEZISYHEYGX-FBVAVDCGSA-N 463.578 2.580 0 1 JFAF COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2sccc2CO[C@H](C)C(F)(F)F)n1 103168416 RIKJGSFRRZPXPQ-MRVPVSSYSA-N 470.451 2.533 0 1 JFAF C[C@@H]1CN(CCc2ccncc2)CCN1S(=O)(=O)c1ccc([C@@](C)(O)C(F)(F)F)cc1 169370811 UOVMVCPCBSZJMI-OXQOHEQNSA-N 457.518 2.789 0 1 JFAF O=C(O)CCNC(=O)c1ncc2c(cc(Cc3ccccc3)c(=O)n2Cc2ccccc2)c1O 169711087 OEWVCHQHBVZRJY-UHFFFAOYSA-N 457.486 2.946 0 1 JFAF CCOC(=O)[C@@H](CCc1ccccc1)[S@@](=O)[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@H]21 169726716 UOQBBOUITFIGTK-VKJJCRJHSA-N 463.596 2.932 0 1 JFAF CC1(C)O[C@](O)(C[C@@]23C[C@@]45C[C@]4(C[C@@H]2O3)[C@H](c2ccoc2)OC5=O)C[C@@H]1[C@]1(C)C=CC(=O)O1 238767824 YQAXJVKANJHQPH-YCEKNUEBSA-N 456.491 2.951 0 1 JFAF Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)C3(C)CC3)CC2)c1F 299835563 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CCN1[C@@H]2c3ccc(-c4ccccc4OC)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NCc1ccc(F)cc1 95881506 YMOXWRNKFBHBMI-ULDOEVFSSA-N 491.563 2.963 0 1 JFAF COC(=O)[C@H]1[C@H]2c3ccc(-c4ccccc4OC)c(=O)n3C[C@@H]([C@@H]1CO)N2Cc1ccccc1 95881596 VLQJEDUGSYPRCL-MMTHZHQFSA-N 460.530 2.861 0 1 JFAF CCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4c(C)noc4C)cc3C(=O)N2C)O1 95888138 IMYHLWJJVLECKD-YVWKXTFCSA-N 485.541 2.842 0 1 JFAF O=C(C[C@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccccc1F 95899610 NWQLSTIHVVEUBI-ZHRNDHIYSA-N 498.551 2.892 0 1 JFAF CC1(C)O[C@H]2O[C@H]([C@@H]3CC(=O)N(Cc4ccccc4)C(=O)N3)[C@H](OCc3ccccc3)[C@H]2O1 98085318 CFPXOXJVPSTMPT-KDQFFHPLSA-N 452.507 2.959 0 1 JFAF CS(=O)(=O)c1ccc(CN2C(=O)NC3(C[C@@H]4CC[C@@H](C3)N4Cc3cccc(F)c3)C2=O)cc1 101874212 XNTGXICRPKBTKI-PMACEKPBSA-N 471.554 2.847 0 1 JFAF CN1CCN(c2ccc(Nc3ncc4cc(S(C)(=O)=O)c(=O)n(C5CCCC5)c4n3)cc2)CC1 103269226 NLXPDGBTOHVRGO-UHFFFAOYSA-N 482.610 2.806 0 1 JFAF COc1cccc2c1C[C@]1(C2)C[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O 136109371 CYGKSTHZZXBEKA-YOELTNQESA-N 473.569 2.929 0 1 JFAF O=C(Nc1ccc(Br)cc1)[C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)NC[C@@H]1COCCO1)C21CC1 168477132 PKPLLGURVWTWMI-UJWQCDCRSA-N 461.356 2.748 0 1 JFAF CC(C)C[C@@H]1C(=O)N([C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O)C(=O)[C@H]1c1ccc(O)cc1 473197547 BAVODANIEJCWNH-TUFLPTIASA-N 458.555 2.997 0 1 JFAF Oc1nc(O)c2nc(-c3ccc(I)c(I)c3)[nH]c2n1 587178717 JDCNYAMMYBDDSL-UHFFFAOYSA-N 480.003 2.640 0 1 JFAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)CN(C(=O)c2ccccc2)[C@@H](C(=O)OC)C[C@@H]1C(=O)OC 587480071 WDEIOOXCXHEEDT-SEXOINJZSA-N 495.528 2.926 0 1 JFAF COC(=O)C(=O)C[C@@]1(c2cnn(-c3ccccc3)c2C)NC[C@@H]2CC(=O)N(C)c3cccc1c32 963035419 ROYQFMTVXHUXMW-MRDQGFSESA-N 458.518 2.610 0 1 JFAF COC(=O)C(=O)C[C@]1(c2c(C)nn(C)c2C)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963166967 CYLGWHLURPIVLN-ZUOKHONESA-N 487.862 2.684 0 1 JFAF CC(=O)[C@@H]1C(=O)C[C@](C)(C(=O)O)C[C@@]12N[C@@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12 963177499 IPROYWYSNHSMKZ-MDUILUSMSA-N 461.820 2.812 0 1 JFAF Nc1ccccc1NC(=O)/C=C/c1cn([C@@H]2C[C@H](C(=O)O)N(CCCc3ccccc3)C2)nn1 1772589461 PPETWBUGLLZQBC-FJYVLNHRSA-N 460.538 2.845 0 1 JFAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2cnc(C(F)(F)F)nc2)C[C@@H]1c1ccc(F)s1 1772636392 JLBFMBRVAXPCKJ-CQSZACIVSA-N 492.520 2.911 0 1 JFAF S=C(NCc1ccco1)NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1CCN(c2ccccc2)CC1 2356297951 FIZWHXXPXLOYTB-XPNTWCBSSA-N 453.656 2.776 0 1 JFAF CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](CC(C)C)N(C)C)Oc2ccc(cc2)C=CNC1=O 2356472966 OQVPDRWFFWWCTP-GXWFBMCDSA-N 484.641 2.643 0 1 JFAF C[C@H]1CC[C@]2(OC1)O[C@H]1[C@@H]([C@H]2C)[C@@]2(C)CC[C@H]3[C@@H](CC=C4C[C@@H](O)C[C@H](O)[C@@]43C)[C@]2(O)[C@H]1O 2356693835 POFBSVIXQGBRSP-YFOHTVAZSA-N 462.627 2.770 0 1 JFAF CCN(CC)C(=O)C1=C(C)N(Cc2ccc(F)cc2)C(=O)[C@@H](CC(=O)NCCCN(C)C)C1 61923501 JLHHJJSSEDSNDM-HXUWFJFHSA-N 460.594 2.775 0 3 JFAF CNC(=O)N(Cc1ccc(OC)cc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(N)=O)cc21 768218 ROHTXRQCCFVFQM-JOCHJYFZSA-N 480.565 2.840 0 1 JFAF CSCC[C@@H](N)[P@](=O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 13807036 UHZNWYUJVMGIPV-HKBOAZHASA-N 478.551 2.966 0 1 JFAF COc1cc([C@@H]2c3c(cc4c(c3OC)OCO4)[C@H](OC(C)=O)[C@@H]3COC(=O)[C@@H]32)cc(OC)c1OC 14589761 YYMZKKXIDKRNCK-PZQWHJIPSA-N 486.473 2.989 0 1 JFAF biogenic COc1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1C(=O)NCCNC[C@@H](C)O 28822230 RBWJHRYYFVUNCZ-CYBMUJFWSA-N 474.924 2.784 0 1 JFAF Cc1cc(C)c(-n2nnnc2SCC(=O)Nc2ccc(S(N)(=O)=O)cc2Cl)c(C)c1 34816691 UBXXFDJETHMQAG-UHFFFAOYSA-N 466.976 2.619 0 1 JFAF Cn1nnc(-c2ccc(-c3ccc(N4C[C@H](CNC(=O)c5cccs5)OC4=O)cc3F)cn2)n1 71317726 CJQBNVXKRDKRDH-HNNXBMFYSA-N 479.497 2.895 0 1 JFAF CCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)CO 82061059 HTXXJEOVMRFPFN-YADHBBJMSA-N 456.539 2.769 0 1 JFAF COCC(=O)NCCCCNc1nc(NCCCOC(C)C)c2cc(OC)c(OC)cc2n1 82118547 QXLBRZIFILEXHW-UHFFFAOYSA-N 463.579 2.829 0 1 JFAF COc1ccc(S(=O)(=O)N(C)C)cc1C(=O)N[C@H]1CCN2C[C@@H](c3ccccc3)C[C@H]2C1 84731832 LSTSIXIKHGJAKN-UFYCRDLUSA-N 457.596 2.696 0 1 JFAF CNC[C@H]1Oc2ccc(NC(=O)Cc3cn(C)c4ccccc34)cc2CC(=O)N([C@H](C)CO)C[C@H]1C 95856737 HWLKGEICWASWGJ-LJKQEARRSA-N 492.620 2.728 0 1 JFAF COc1cccc(-c2ccc([C@H]3[C@H]4CN(S(=O)(=O)c5cn(C)cn5)CCCCN4[C@H]3CO)cc2)c1 95874750 BOMTVDPHMHLCLA-USZFVNFHSA-N 496.633 2.709 0 1 JFAF COc1ccccc1CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccccc2)O1 95886381 YCTIQKXNXCHRGU-UCKMRUJXSA-N 454.567 2.511 0 1 JFAF COc1ccc(C(=O)N2C[C@H]3CN(c4cnc5cc(F)c(F)cc5n4)C[C@@H]3C2)c(-n2nccn2)c1 167202769 KHNZLGDUDGKTRY-HUUCEWRRSA-N 477.475 2.706 0 1 JFAF CCOC(=O)C1=C(Nc2ccc(OC)cc2)C(=O)N(c2ccc(OC)cc2)[C@@H]1C(=O)OCC 169374877 HKSBCTKOECSFRC-NRFANRHFSA-N 454.479 2.911 0 1 JFAF C[C@@]1(C(=O)Nc2nnc(CCCCc3nnc(NC(=O)[C@]4(C)CCCO4)s3)s2)CCCO1 169697881 SLQOEFXSJROPDM-PMACEKPBSA-N 480.616 2.970 0 1 JFAF C[Si](C)(C)CCOC(=O)[C@H]1[C@@H]2CC(=O)[C@H](c3cc(O)ccc32)[C@@H]1C(=O)OCCN1CCOCC1 195318235 BUZQWVQHRLWSEI-SWUCNREESA-N 489.641 2.535 0 1 JFAF Cc1nc2c(OCc3ccccc3)cccn2c1[C@@H](C)SCCNC1=N[S@@](=O)N=C1N 253708580 VLAJGUZWFMKSST-QLCIJSRNSA-N 456.597 2.954 0 1 JFAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N(C)C[C@@H]4CCOC4)ncc3F)C2)cc1 261191452 ZJAJVRGCRSVFQB-DJPFJPOOSA-N 457.550 2.943 0 1 JFAF COc1cc2c(cc1OS(N)(=O)=O)CCN(Cc1cc(Br)c(OC)c(OC)c1)C2 473133947 AAQOREQGNICBFR-UHFFFAOYSA-N 487.372 2.616 0 1 JFAF CC(C)(C)OC(=O)NCc1nc(-c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cs1 587014081 JGBUBPRSDSBKNY-UHFFFAOYSA-N 479.584 2.732 0 1 JFAF COC(=O)[C@@H]1N(C)S(=O)(=O)c2ccccc2[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587848111 ZPSAZDPFKGEUIA-TZFGQJNGSA-N 483.359 2.542 0 1 JFAF CCCCC[C@H](C)CCCCCCCCCCOC[C@H](O)CO[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O 621430912 LEUWAUVLSUAMFL-CQYMSPLPSA-N 462.668 2.934 0 1 JFAF CS(=O)(=O)c1cc(Cl)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1O 1857588673 PRESXYPRJSJGMN-UHFFFAOYSA-N 456.723 2.718 0 1 JFAF Cc1c(C(=O)N2CCC([C@H](C(F)F)C(F)(F)F)CC2)cnn1-c1nc(=O)c2cccn2[nH]1 1857618033 NCZMIZCDEOHUGO-CQSZACIVSA-N 458.391 2.813 0 1 JFAF COC(=O)c1ccccc1NC(=O)O[C@@H]1CO[C@@H]2[C@H](Nc3nccc(-c4ccco4)n3)CO[C@@H]12 2356320798 MXTBZWXHGGKURW-AFYVEPGGSA-N 466.450 2.719 0 1 JFAF COc1ccc(Br)cc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)NCCO 4041268 QUCOBSCBKUIGKU-QUCCMNQESA-N 462.344 2.724 0 1 JFAF CCOP(=O)(CC(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)N[C@H](CO)[C@H](C)CC)OCC 4500100 UERUXVBMIPSSTB-ZDFPQIBNSA-N 498.557 2.962 0 1 JFAF CCS(=O)(=O)N1CC(=O)N(c2ccc(Cl)cc2)[C@@](C)(C(=O)NC2CCCCCC2)C1 8590595 HSYYELRGGKDLQZ-OAQYLSRUSA-N 456.008 2.936 0 1 JFAF COc1cc(O)c2c(c1C)C(=O)OC[C@H](CO)CCC(=S)N[C@H](c1nc(C)no1)CSC2 71317215 BNKPEZRSZSLSBR-ZFWWWQNUSA-N 481.596 2.851 0 1 JFAF O=C([C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]1N2C(=O)C1CC1)N1CCCCC1 95878924 ZVSCVVNPCRWMAE-JFTIXFDTSA-N 479.552 2.567 0 1 JFAF COC(=O)c1c(CNC(=O)N2CCOCC2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1 96170299 IUEOZIFILTXFAQ-UHFFFAOYSA-N 455.898 2.973 0 1 JFAF NS(=O)(=O)OC[C@@H]1C[C@@H](Nc2ncnc3[nH]c(-c4ccccc4Oc4ccccc4)nc23)C[C@@H]1O 114582650 PBHXWNSFJMUPLN-DAYGRLMNSA-N 496.549 2.584 0 1 JFAF C[C@H]1CN(Cc2ccc(-c3cc(NC4CC4)n4ncc(/C=C5\NC(=O)NC5=O)c4n3)s2)C[C@H](C)O1 144896455 NNKDGVZPZWFZTD-BATRUWGXSA-N 493.593 2.822 0 1 JFAF NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)c1cc(C(=O)c2ccccn2)c[nH]1 209408211 LVBYMHBBHYEYMG-NRFANRHFSA-N 465.941 2.674 0 1 JFAF C[C@@H](Nc1nc(N)nc(N)c1C#N)c1nc2c(F)ccc(Cl)c2c(=O)n1-c1cccnc1 220855948 LLLCZYJIHWNIHU-SECBINFHSA-N 451.853 2.572 0 1 JFAF NC(=O)c1ncc(-c2cc(N[C@H]3CC[C@H](N)CC3)ncc2Cl)nc1NCC1CCOCC1 261190726 ZAEIYTFBEOFDOU-SHTZXODSSA-N 459.982 2.811 0 1 JFAF CCOc1ccccc1C1=NO[C@H](c2ccccc2OC)[C@H]1C(=O)N[C@H]1CCCCNC1=O 299874025 ATNQKEKCNPTFNB-AVCGJXAMSA-N 451.523 2.971 0 1 JFAF CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc3cn[nH]c3cc2[nH]1 586934442 BONUBONHVFZIBE-AWEZNQCLSA-N 467.960 2.547 0 1 JFAF Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1 586945346 GYWZXCHLAWYZJJ-IBGZPJMESA-N 470.595 2.828 0 1 JFAF O=C(c1ccc2[nH]c(-c3n[nH]c4cc(OC(F)(F)F)ccc34)nc2c1)N1CCN(CCO)CC1 587126626 DIJOOPOPCKZQAE-UHFFFAOYSA-N 474.443 2.755 0 1 JFAF CC(=O)[C@@H]1C(=O)C[C@](C)(C(=O)O)C[C@@]12N[C@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12 963177506 IPROYWYSNHSMKZ-UAFONNFLSA-N 461.820 2.812 0 1 JFAF c1cn2cc(-c3ccc4nc[nH]c4c3)[nH]c(=Nc3ccc(N4CCN(C5COC5)CC4)cc3)c2n1 1911576047 FRELFUBHIVXDTH-UHFFFAOYSA-N 466.549 2.959 0 1 JFAF C=CC(=O)Nc1cccc(N=c2[nH]c(Nc3ccc4c(c3)B(O)OCC4)ncc2C(F)(F)F)c1 1911584508 ZSNQHZKOLDPDCV-UHFFFAOYSA-N 469.232 2.789 0 1 JFAF C[C@@H]1C[C@@]23C[C@H]4C(C)(C)[C@@]5(C[C@@]4(CN2C1=O)NC3=O)C(=O)Nc1c5ccc2c1C=CC(C)(C)O2 2356717390 QGPWJMZTCLHZLO-DZQASWBHSA-N 461.562 2.986 0 1 JFAF O=c1nc2n(c(O)c1C(c1c(O)n3c(nc1=O)SCC3)c1cccc3ccccc13)CCS2 100509281 WLPYGAZPMJMVQJ-UHFFFAOYSA-N 478.555 2.756 0 3 JFAF COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCCOCCO)c(OC)c1OC 4054887 ZSYVPESRSBPYRX-ICSRJNTNSA-N 478.929 2.583 0 1 JFAF CN1C(=O)C[C@@]2(C1=O)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1ccc(F)cc12 13601168 HWSQZQUZUVSODM-HXUWFJFHSA-N 463.234 2.536 0 1 JFAF COc1cc([C@@H]2c3cc4c(cc3[C@@H](CCN3CCOCC3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O 13827911 RYHXUNSAUCPEQT-LPDOIZGMSA-N 497.544 2.879 0 1 JFAF CC(=O)c1ccc(NC(=O)N[C@@H]2CO[C@@H]3[C@@H](OC(=O)Nc4ccc(C(C)=O)cc4)CO[C@H]32)cc1 25235290 TZNOIXXTILSVSK-CLAROIROSA-N 467.478 2.997 0 1 JFAF biogenic O=C1CC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1CSC(=S)NCCc1ccccc1 40847554 ZWEFYKMOYMKLKS-SFHVURJKSA-N 467.572 2.608 0 1 JFAF COc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)c4ccc(OC)c(N)c4)CC3)c2c1 45228693 QGRFZPKBKSGVIB-QHCPKHFHSA-N 450.539 2.762 0 1 JFAF O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3[C@H]4CC[C@@H]3COC4)n2)cc1 64548968 WXUUCRLKXQMWRY-OYRHEFFESA-N 488.552 2.782 0 1 JFAF investigational COCC(=O)N[C@H]1CCN(c2nc(NCCc3ccc(OC)cc3)c3cc(OC)c(OC)cc3n2)C1 82119188 CFMPQKMVPCPNRY-SFHVURJKSA-N 495.580 2.652 0 1 JFAF COC(=O)[C@H]1[C@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)c1ccccc1F 95879310 WCPUHPGBPOATAV-XSEFMFLKSA-N 462.477 2.631 0 1 JFAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccc(F)cc2)O1)NCCc1ccccc1 95886916 BWMXSZLUKAQIJF-YCAMKHIRSA-N 485.556 2.716 0 1 JFAF CNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4cccc(F)c4)cc3C(=O)N2C)O1 95889383 PJVJQUAFUAYQDA-YFVAEKQCSA-N 470.501 2.986 0 1 JFAF O=C(Nc1cc(F)ccc1F)N[C@@H]1C=C[C@@H](CC(=O)N2CCc3ccccc3C2)O[C@H]1CO 95907964 VFYUOAWVFXISPO-DWLFOUALSA-N 457.477 2.746 0 1 JFAF CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1c(C)cccc1N)[C@H]1[C@@H](C[C@H]3C)C1(C)C 103224673 RFHTUPBPCWPTPC-BPQFZFCWSA-N 481.589 2.571 0 1 JFAF CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F 140165337 XQMCECBWDMQLIL-FQEVSTJZSA-N 485.413 2.913 0 1 JFAF O=C1C(=O)N(C[C@H](CO)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)c2ccc(F)cc21 299833472 OQHHDUMJRPSURH-QGZVFWFLSA-N 468.916 2.740 0 1 JFAF O=C(c1ccc(OC(F)F)cc1-n1nccn1)N1[C@H]2CC[C@H]1[C@@H](N=c1cnc(C(F)(F)F)c[nH]1)C2 473179553 SDIJXIDQYRUFBE-CQDKDKBSSA-N 495.412 2.957 0 1 JFAF CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4c(Cl)cnc(Cl)c4[nH]3)CC2)CC1 586954965 BRTZMVMDISICDW-UHFFFAOYSA-N 475.402 2.578 0 1 JFAF COC1=COC(CSc2nnnn2-c2ccccc2)=C[C@]12N[C@H](C(=O)O)Cc1ccc(O)c(C)c12 963508749 MDWNRQLEBQZPCB-UUOWRZLLSA-N 493.545 2.665 0 1 JFAF O=C(C[C@@H]1C[C@@H]2O[C@H](CNC(=O)Nc3cccc(Cl)c3)[C@H](O)[C@@H]2O1)NCc1ccc(F)cc1 2356288598 HVOYHMXFQKNZFW-WJJPVSRMSA-N 477.920 2.593 0 1 JFAF CCOC1=C(c2ccc(O)cc2)[C@@](Cc2ccc3c(c2)C[C@@H](O)C(C)(C)O3)(C(=O)OC)OC1=O 2356807447 XTOVXNWZWXJWPL-IBVKSMDESA-N 468.502 2.926 0 1 JFAF CC(C)(C)n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)C[S@@](=O)C2 2725103 JMYYCPVKFGYISI-PMERELPUSA-N 464.613 2.827 0 3 JFAF O=C(Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1ccccc1Cl 13489014 JPIQVDXSQFDGEL-UHFFFAOYSA-N 484.290 2.704 0 1 JFAF Cc1noc(C)c1S(=O)(=O)N[C@H]1CCN2C(=O)c3cc(-c4ccsc4)ccc3NC(=O)[C@@H]12 34263071 QPMVVDFFRSUJJW-ZWKOTPCHSA-N 472.548 2.534 0 1 JFAF biogenic CC1(C)OC(=O)C=C[C@]2(C)[C@@H]1CC(=O)[C@@]1(C)[C@@H]2[C@H](O)C[C@@]2(C)[C@@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]321 34953368 OZGKITZRRFNYRV-AQYCWUIDSA-N 470.518 2.895 0 1 JFAF in-man C[C@H](O)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O 40423789 MEIDRYNCEXLIEO-QGQQZZQASA-N 463.578 2.691 0 1 JFAF CC(=O)O[C@@H]1[C@H]2O[C@]23[C@@H]2CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1[C@@]12C=CC(=O)O[C@@H]1O2 49872169 TVGUACBVECECAJ-PHBDVECYSA-N 458.551 2.887 0 1 JFAF CCCCOCCCNC(=O)[C@@H]1C[C@@H](OCc2cccc(OC)c2)CN1C(=O)c1cnccn1 82214087 LAIYTQFKMRHMMU-GGAORHGYSA-N 470.570 2.608 0 1 JFAF CN(C)S(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3nc(-c4ccc(F)cc4)[nH]c23)cc1 84653333 FXRDEIDYLHYPRU-UHFFFAOYSA-N 482.541 2.955 0 1 JFAF Cc1cccc2nc(N3CCN(C)CC3)nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c12 95574708 UYBWOWHCXDBQRO-UHFFFAOYSA-N 452.518 2.739 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H](C)N(CCC(F)(F)F)C[C@@H]1C 95691877 ICXHXZJPFKZHMO-QMTMVMCOSA-N 495.564 2.817 0 1 JFAF CN1C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H]2O[C@H](CC(=O)NCCc3ccncc3)CC[C@H]21 95887945 GVGZEMVWPGPFLW-FJIJXJHWSA-N 492.576 2.560 0 1 JFAF C[C@@H](C(=O)N[C@H]1[C@@H]2C[C@]3(F)C[C@H]1C[C@](O)(C2)C3)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 100066039 UNJXSHLBIKAOCS-APKUFAQQSA-N 470.511 2.759 0 1 JFAF Cc1ccc2oc(=O)c([C@@H](c3ccc(C(F)(F)F)cc3)c3c(N)n(C)c(=O)n(C)c3=O)c(O)c2c1 103237015 GGIMKLRIFQZPDH-MRXNPFEDSA-N 487.434 2.986 0 1 JFAF O=C(c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)N1CCN(c2ccccc2F)CC1 146896852 TUPHCFTVZYCQQK-UHFFFAOYSA-N 465.504 2.959 0 1 JFAF O=C1[C@H]2[C@@H]3CC[C@H]([C@@H]4CC[C@H]34)[C@H]2C(=O)N1CCCCN1CCN(c2nccnc2Cl)CC1 169304988 GNVHTRWGQROSFM-BGSOWLKRSA-N 458.006 2.699 0 1 JFAF COc1cc(OC)nc(OCCn2cc(NC(=O)c3ncoc3-c3cccc(C)c3)cn2)n1 201526178 HXSNNYUKIYWXTE-UHFFFAOYSA-N 450.455 2.985 0 1 JFAF CN(CCO)[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(CN)cc1 206329368 XOHMZWIMXZQRIG-RRPNLBNLSA-N 494.680 2.752 0 1 JFAF CCC[C@H](C)[C@H](N)C(=O)N[C@H]1C(=O)N[C@H](CC(C)C)C(=O)N/C=C\c2ccc(cc2)O[C@@H]1C(C)C 238761399 PPJRLNYZNPESCY-SRFHDFODSA-N 486.657 2.970 0 1 JFAF Cc1cc(-c2nnn(C[C@H]3CC[C@H](C(=O)O)CC3)n2)cc(C(=O)NCc2cccc(O)c2)n1 253678887 TYFKAJNWVJBSGT-JCNLHEQBSA-N 450.499 2.570 0 1 JFAF CC(=O)N1CCN(CC(=O)NCCc2nc3ccccc3[nH]2)C[C@@H](Cc2cncc3ccccc23)C1 257251910 JSUWINKPCKKEAL-OAQYLSRUSA-N 484.604 2.793 0 1 JFAF CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3ccc(CCO)cc3[nH]2)cc1 586933335 MAHUWIVDZYUXOD-UHFFFAOYSA-N 478.530 2.842 0 1 JFAF Nc1ccc(-c2ccc3nc(Cn4cc(I)c(C(=O)O)n4)[nH]c3c2)cc1N 587186198 UOFKXKUHSONPNY-UHFFFAOYSA-N 474.262 2.942 0 1 JFAF C[C@H]1C[C@@H](C)C[C@@H]2[C@H]1c1c(O)ncc(-c3ccc(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H]4O)cc3)c1O[C@@H]2C 2356728699 SGKUMWDVOMIFEH-PTPGPGFDSA-N 471.550 2.819 0 1 JFAF CC=C1CN(C)CC[C@@]23C(=O)C[C@H]1[C@H](COC(C)=O)[C@H]2N(C(C)=O)c1cc(OC)c(OC)cc13 2356764854 QTMNTGZWQMAJMN-KQFOGTDGSA-N 470.566 2.727 0 1 JFAF COc1ccc2c(c1O)[C@]13CCN(C)[C@@]14C[C@H]2O[C@]4(OC(=O)C=Cc1ccccc1)[C@@H](O)[C@@H](OC)C3 2356825994 HUVDKLBPKGWFGX-KKWLPLPUSA-N 493.556 2.920 0 1 JFAF COC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3C(=O)N2C)O1 203473793 GLBSBWKYVHCSOV-CECAUBDESA-N 482.489 2.611 0 3 JFAF CCCOc1ccc(C(=O)[C@H]2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(O)c(OC)c2)cc1 2549784 GSYZOWIKKVDCSK-FCHUYYIVSA-N 454.523 2.703 0 1 JFAF CC(=O)NC[C@H]1CN(c2ccc(OC3CCN(C(=O)COCc4ccccc4)CC3)c(F)c2)C(=O)O1 3993551 RMAQAEJAXNATAG-QFIPXVFZSA-N 499.539 2.874 0 1 JFAF NC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)C1CCN(C(=O)c2cc3ccccc3s2)CC1 26269711 ASCVUPPQESNLRY-IBGZPJMESA-N 463.559 2.535 0 1 JFAF CC[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)COn1nnc2ccccc21 26388928 QPOCKZIOZQZXGH-PZJWPPBQSA-N 481.553 2.665 0 1 JFAF Cc1cc2cn[nH]c2cc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O 26741234 GPPANWLWZIIXHE-UHFFFAOYSA-N 479.562 2.600 0 1 JFAF O=C(CCCN1CCOCC1)c1ccc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cn1 28711462 QKKONFJQICNRCP-FQEVSTJZSA-N 494.527 2.800 0 1 JFAF CCOC(=O)Oc1cc2ccc(S(=O)(=O)[C@@H]3SC(=O)NC3=O)cc2cc1OC(=O)OCC 29212515 CPVLZMLSSSNGAR-INIZCTEOSA-N 483.476 2.993 0 1 JFAF CCCCCC[C@H](C)CCCCCCCCCOC[C@H](O)COC1[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O 38801954 PBKNPWUTVIEHAJ-PQZIIDKGSA-N 462.668 2.934 0 1 JFAF O=C(Cn1c(=O)n(-c2ccccn2)c2ccccc21)Nc1ccc2c(c1)C[C@@]1(C2)N=C(C2CC2)NC1=O 49553036 XJYIIRLHZXXSAJ-MUUNZHRXSA-N 492.539 2.602 0 1 JFAF NS(=O)(=O)c1cccnc1N1CCc2ncnc(Nc3ccc(C(F)(F)F)cc3)c2CC1 64549609 FVNIYBXNZMVDAQ-UHFFFAOYSA-N 464.473 2.887 0 1 JFAF O=C(N[C@@H](CSCc1ccccc1)C(=O)N1CCNCC1)c1coc(-c2ccc3c(c2)OCO3)n1 82084566 HCIWVVITFCHTTP-FQEVSTJZSA-N 494.573 2.534 0 1 JFAF CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1C(C)C 82166772 IUHFTIUCIBMFBZ-PKTZIBPZSA-N 472.630 2.667 0 1 JFAF CCOCCC(=O)Nc1c2n(c(=O)n(CC3CCCCC3)c1=O)C[C@H](Cc1ccccc1)N2 82205451 GVLDIZICMWGEMD-FQEVSTJZSA-N 454.571 2.992 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)NC2CCCC2)Oc2ncc(-c3ccncc3)cc2C1=O 95729844 PJWNFWGAMQWGLI-IEGUWTFLSA-N 481.597 2.948 0 1 JFAF COc1ccccc1N1CCN(CCCCN2C(=O)C[C@H](NC(=O)C[C@H]3C[C@@H]4CC[C@@H]3C4)C2=O)CC1 101048632 VDXRQLKUIDYFID-ODAXIHTASA-N 496.652 2.667 0 1 JFAF CCCOc1ccc(-c2nc(-c3cccc4c3CCN4CC(N)(CO)CO)no2)cc1Cl 114103139 KDOFSSBIFRVQGW-UHFFFAOYSA-N 458.946 2.890 0 1 JFAF Cc1ccc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C2(C)COC2)s1 207353391 QVUPGCOCLKPDQV-NRFANRHFSA-N 455.536 2.993 0 1 JFAF COC(=O)c1ccnc2[nH]c(-c3cc(S(=O)(=O)NC4CC4)ccc3Br)nc12 586951203 KQHONZNSKDAUGY-UHFFFAOYSA-N 451.302 2.615 0 1 JFAF NS(=O)(=O)c1ccc2nc(C3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)[nH]c2c1 586955154 UZEXFQYDMZMUJV-UHFFFAOYSA-N 470.576 2.932 0 1 JFAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)CN(C(=O)c2ccccc2)[C@H](C(=O)OC)C[C@H]1C(=O)OC 587480064 WDEIOOXCXHEEDT-OWOAZTCBSA-N 495.528 2.926 0 1 JFAF CS(=O)(=O)C[C@@]1(c2ccc(S(C)(=O)=O)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587605636 DKRLNXBNOOKRCU-OFNKIYASSA-N 488.539 2.697 0 1 JFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(S(=O)(=O)NCC(=O)O)cc2)N1 587839870 JBGPVSVWIZTVEH-MGNBDDOMSA-N 457.321 2.575 0 1 JFAF CC(=O)N[C@H]1CC[C@H](NC(=O)c2cnc(-n3ccc4cncnc43)cc2NC2CCOCC2)CC1 1772576393 RVSVISOZJVZOCW-WGSAOQKQSA-N 477.569 2.584 0 1 JFAF O=C(Nc1cc(Cn2c(=O)nc(O)c3ccccc32)cnc1F)[C@H]1CCN(CCC(F)(F)F)C1 1772594160 LLBQUOHKCAYWBR-AWEZNQCLSA-N 479.434 2.897 0 1 JFAF CC(C)OC(=O)[C@H](C)N[P@@](=O)(CO[C@H]1CO[C@@H](n2ccc(=N)nc2O)C1)Oc1ccccc1 1772649676 PHCUHPSHHMALCV-NUHKHSABSA-N 480.458 2.532 0 1 JFAF COc1ccccc1N1CCN(C[C@@H]2CN3CC[C@H]2C[C@H]3CNS(=O)(=O)c2ccccc2)CC1 2356684692 USLQYUQQNSPJRE-ZRBLBEILSA-N 484.666 2.506 0 1 JFAF CCOC(=O)[C@H]1CCCN(C(=O)CCC(=O)Nc2ccc3nc(N4CCOCC4)cc(C)c3c2)C1 4110418 SFKOSZOYPSOFIF-IBGZPJMESA-N 482.581 2.900 0 3 JFAF O=C(CSc1nnc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)[nH]1)Nc1nccs1 12484034 STBDGRDQNSSTBD-UHFFFAOYSA-N 464.598 2.834 0 3 JFAF C[C@@]1(C(=O)NS(=O)(=O)Cc2ccccc2C(F)(F)F)CCN1C(=O)Cc1ccsc1 61908028 LERXUALZAZNFCG-SFHVURJKSA-N 460.499 2.947 0 3 JFAF CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4cccc(F)c4)cc3C(=O)N2C)O1 95888615 JQIQBPQYHBYCGZ-DSKINZAPSA-N 455.486 2.595 0 3 JFAF CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@@H](CCc1ccccc1)P(=O)(O)O 3792175 LYFTYDBNWKYIJK-RJGXRXQPSA-N 489.553 2.601 0 1 JFAF COc1ccc(CCC(=O)N[C@H]2N=C(c3ccc(C(N)=O)cc3)c3ccccc3N(C)C2=O)cc1 13487015 IJNPAYDSABSOKW-SANMLTNESA-N 470.529 2.683 0 1 JFAF N=C(N)c1ccc(CNC(=O)C[C@@H]2OCCN(N(Cc3ccccc3)Cc3ccccc3)C2=O)cc1 13526818 GSQQWYMLUZQUAB-VWLOTQADSA-N 485.588 2.822 0 1 JFAF O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCCCC2=O)CC1 13986534 DJHQIIXBVWGNBK-OAQYLSRUSA-N 478.998 2.631 0 1 JFAF COc1cc([C@H]2O[C@@H](c3cc(OC)c4c(c3)OCO4)[C@@H](COC(C)=O)[C@@H]2CO)cc2c1OCO2 14616632 YPQDTAINIDFHAR-FRMGNDQPSA-N 474.462 2.762 0 1 JFAF Cc1oc2nc1C(=O)N[C@H](C)c1nc(cs1)C(=O)N[C@@H](C)c1nc(cs1)C(=O)N[C@H]2C 14721468 VSHFFGIAFGCZHA-XHNCKOQMSA-N 460.541 2.682 0 1 JFAF biogenic,in-vitro O=C(N[C@H]1[C@@H]2C=C[C@@H](C2)[C@H]1C(=O)O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 28817888 NKJXKKSZXVNOTM-NCFSNPRXSA-N 459.351 2.538 0 1 JFAF C[C@@H](CO)NC(=O)c1cnc(N2CCC(N3C(=O)OCc4ccccc43)CC2)nc1C(F)(F)F 43065646 JDZQZEFZYBQDDZ-ZDUSSCGKSA-N 479.459 2.732 0 1 JFAF COc1ccccc1N1CCN([C@@H](C)CCN2C(=O)N[C@H]3c4ccccc4N(C)[C@@H]3C2=O)CC1 58570376 FDMDECVFGKSBKB-NWVWQQAFSA-N 463.582 2.707 0 1 JFAF OC[C@H]1O[C@@H](c2cc(Cc3ncc(-c4ccoc4)s3)c(Cl)cc2Cl)[C@H](O)[C@@H](O)[C@@H]1O 71295872 JAHOXVMJPFBWOX-QSWMPLQWSA-N 472.346 2.816 0 1 JFAF COCC(=O)N1CCN(c2nc(NCCc3ccc(OC)cc3)c3cc(OC)c(OC)cc3n2)CC1 82118378 IHQMWVAFYMQBQP-UHFFFAOYSA-N 495.580 2.605 0 1 JFAF COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccccn1)C[C@H](C)[C@@H](OC)CN(C)C2=O 95680839 AEHDRULHYLOHNK-JXQFQVJHSA-N 484.597 2.673 0 1 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccncc3)cnc2O[C@H]1CN(C)C(=O)NC1CCCC1 95729854 PJWNFWGAMQWGLI-PNCHPQGNSA-N 481.597 2.948 0 1 JFAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1)N1CCCCC1 95886192 HURMRIMVKSDOLW-JSXRDJHFSA-N 465.978 2.884 0 1 JFAF COc1ccccc1-c1cn(CC[C@@H]2CC[C@@H](NS(=O)(=O)c3ccccc3C)[C@@H](CO)O2)nn1 95907561 BHQTUGZNJGQDAX-JXHRLWIKSA-N 486.594 2.539 0 1 JFAF CCOc1ccccc1[C@@H]1ON=C(c2ccccc2)[C@H]1C(=O)NCCCN1CCN(C)CC1 104186614 DXVOAUIXVSSTGR-NOZRDPDXSA-N 450.583 2.931 0 1 JFAF O=C(c1ccc2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2)N1CC(C(=O)N2CCC(O)CC2)C1 143487670 QHZLZPDPHUCISW-HSZRJFAPSA-N 460.452 2.521 0 1 JFAF CC1(C)CNC(=O)c2cc3ccc(C(=O)Nc4cnc5c(cnn5C[C@@H]5CCOC5)c4)nc3n2C1 147165154 OBKXLPJQBTZBMA-HNNXBMFYSA-N 473.537 2.839 0 1 JFAF CC1(C(=O)N2CCCN(C(=O)c3cc(Cc4n[nH]c(=O)c5c4CCCC5)ccc3F)CC2)CC1 149114549 SCYALTLVMIFQFJ-UHFFFAOYSA-N 466.557 2.853 0 1 JFAF CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@H](C)O[C@@H](CO)CN3S(C)(=O)=O 149723459 LEGFVEQZPWXYTI-SWLSCSKDSA-N 462.499 2.817 0 1 JFAF CC(=O)[C@]1(O)CC[C@]2(O)[C@]1(C)[C@H](OC(=O)/C=C(\C)C(C)C)C[C@@H]1[C@@]3(C)CC[C@H](O)CC3=CC[C@@]12O 255274221 VWLXIXALPNYWFH-XNAJUCGZSA-N 490.637 2.984 0 1 JFAF CS(=O)(=O)c1cccc(Cn2ccc(N3CCc4[nH]nc(-c5ccncc5)c4C3)cc2=O)c1 473095837 XTRPZEAUHBQOQA-UHFFFAOYSA-N 461.547 2.648 0 1 JFAF CNS(=O)(=O)c1ccc(CCc2nc3c(I)cnc(Cl)c3[nH]2)cc1 586946266 IJTOTZGZQIKEJW-UHFFFAOYSA-N 476.727 2.909 0 1 JFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2ccccc2S(=O)(=O)N(C)[C@@H]1C(=O)Nc1ncc(C)s1 587412025 WWVXWXIVMJGVTB-OFNKIYASSA-N 498.586 2.844 0 1 JFAF COc1cccc(NC(=O)N2CC[C@@H]3CC(=O)N([C@H](Cc4ccccc4)C(N)=O)CC[C@H]3C2)c1 2356853576 RHOAZXYIOQGGEU-ZRCGQRJVSA-N 464.566 2.884 0 1 JFAF COc1ccc([C@@H]2C[C@@H](C(F)(F)F)N3NC(C(=O)NCCCn4ccnc4)=CC3=N2)cc1OC 12846090 IYSSDWDRGDYJPI-KXBFYZLASA-N 478.475 2.585 0 3 JFAF C[C@H]1CCCCC[C@@H](O)C(=O)[C@@H](S[C@@H]2CC(=O)O[C@@H](C)CCCCC[C@@H](O)C2=O)CC(=O)O1 14636823 NUPJXSWNOKBNII-YDETXVTLSA-N 486.627 2.889 0 1 JFAF O=C1[C@H]2C[C@@H](n3nc(O)n(Cc4ccccc4)c3=O)C=C[C@H]2C(=O)N1c1ccc(Br)cc1 17747990 ZQBBZDNYYFYSQS-OTWHNJEPSA-N 495.333 2.868 0 1 JFAF CN(Cc1nc2cc(Cl)ccc2[nH]1)C(=O)c1ccc2c(c1)CN(C)C(=O)[C@H](CC(=O)O)N2 26850508 MQRURUHIGDEMKE-SFHVURJKSA-N 455.902 2.716 0 1 JFAF C[C@@](Cc1ccccc1)(NC(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1)C(=O)NCCCN 27080800 LVTGCWIMXJDBQJ-CUBQBAPOSA-N 478.637 2.583 0 1 JFAF O=c1c(-c2ccc(F)cc2)c(-c2ccnc(NCc3ccccn3)n2)n2n1CC1(C2)OCCO1 28352131 WFSGMBMDBVUZER-UHFFFAOYSA-N 460.469 2.677 0 1 JFAF Nc1cc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC[C@H](N)C4)c(Cl)c32)c(F)cc1F 29564999 VVEIPGVRYWSKEL-QMMMGPOBSA-N 452.820 2.879 0 1 JFAF COCCCN(C(C)=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 82172372 HYJIADHRXJKNMY-JOCHJYFZSA-N 481.597 2.926 0 1 JFAF Cc1nc([C@@H](NC(=O)C(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H]2CCCCN2)sc1CO 84669615 IFTIAXCADOQNHF-HOCLYGCPSA-N 456.490 2.901 0 1 JFAF O=C(Cc1ccccc1)N[C@H]1CC[C@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@@H]1O5 89465041 OVWRNTYBUBIDEH-SJLHOHELSA-N 460.574 2.684 0 1 JFAF COCC(=O)N(C)C[C@H]1Oc2cc(C3=CCCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 95701167 UQPZXZQDDGCQEE-KGVIQGDOSA-N 480.627 2.517 0 1 JFAF CN(C)C(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)NCc4ccccc4)cc3C(=O)N2C)O1 95893227 IOGMTQBPALZMTJ-IEIRFRATSA-N 480.565 2.867 0 1 JFAF C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2ncc(C(N)=O)s2)c2cccn2n1 96177883 IOUQOJJHUPDFAC-NRFANRHFSA-N 481.517 2.560 0 1 JFAF CC(C)N1C[C@@H](OC(=O)c2ccccc2N2C(=O)C[C@H](C)C2=O)[C@@H]2C[C@@H]1[C@H]1OC(C)(C)O[C@H]21 101645457 WEKKHFCATYCARS-IGPLFZBPSA-N 456.539 2.744 0 1 JFAF Cc1ccc(CS(=O)(=O)NC2CCC3(CC2)NC(=O)N(CCOc2ccc(F)cc2)C3=O)cc1 103167861 ATSIKFDLMAORSF-UHFFFAOYSA-N 489.569 2.866 0 1 JFAF COc1ccc(-c2ccc3ncc4c(c3n2)n(C2CCN(C(=O)[C@H](C)O)CC2)c(=O)n4C)cc1 118538921 QRJAMQLBQFQSCP-HNNXBMFYSA-N 461.522 2.503 0 1 JFAF CC[C@@H]1O[C@]12[C@H](O)C[C@H]([C@@H](CC(C)C)C(=O)c1cc(CC(C)C)c(O)c(C=O)c1O)O[C@H]2O 238744273 FJDKQPODZMCELQ-AMQWJBINSA-N 464.555 2.970 0 1 JFAF CC1(C)OC(=O)C[C@H](O)[C@@]2(C)[C@@H]1C[C@@H](O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@@]321 299873123 PVTKYBGIYDEZSX-DRSYMGNJSA-N 474.550 2.911 0 1 JFAF CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1[C@H](C)CC 299886661 XOHQFYJRYSHXLC-OZOXKJRCSA-N 479.021 2.766 0 1 JFAF NS(=O)(=O)c1ccc(OCCCN2CCC([C@](O)(c3ccccn3)c3nccs3)CC2)cc1 473135433 PHEZBZSOCLLNEW-QHCPKHFHSA-N 488.635 2.603 0 1 JFAF CC(C)(C)OC(=O)N[C@]1(c2nc3ccc(S(N)(=O)=O)cc3[nH]2)[C@@H]2CCCO[C@H]2C1(C)C 587238318 CCLKLOPDMLIFNB-FQWGINHLSA-N 450.561 2.765 0 1 JFAF CCCc1c(O)ccc2c1O[C@H](c1ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc1)CC2=O 587483825 GBIJASJNHDJYPC-IBGZPJMESA-N 453.538 2.777 0 1 JFAF CCOC(=O)[C@H]([C@@H]1CCS(=O)(=O)C1)[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587843265 HXXBIPMAYMIZCX-NJAZFKHCSA-N 462.381 2.952 0 1 JFAF CCOC(=O)c1cc([C@]2(C)c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)nn1C 963134174 CZSOJXSINLOLQO-FKIZINRSSA-N 450.517 2.563 0 1 JFAF CCOc1ccnc(-c2cnc(N)c(C(=O)Nc3ncccc3N3CCC(C)(N)CC3)n2)c1F 1772600476 GAOWZWXUASHKMF-UHFFFAOYSA-N 466.521 2.624 0 1 JFAF CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@](C)(O)[C@@H]4C[C@H](O)C(C)(C)[C@]45OC(C)(C)O[C@@H]5C[C@]31C[C@]2(C)O 2356435836 QBZOYRRXZLTGIQ-QJOOFDFTSA-N 452.588 2.537 0 1 JFAF CC(=O)O[C@H]1C[C@H](O)[C@]2(C)[C@H]3CC[C@]4(C)[C@H](c5ccc(=O)oc5)CC[C@@]4(O)[C@@H]3CC[C@@]2(O)C1 2356631222 UVDOOTXXKWLRMZ-RNUIVWDTSA-N 460.567 2.898 0 1 JFAF COc1cc(C[C@H](O)[C@@H](CC(=O)C[C@@H](CCCO)c2ccc(O)c(OC)c2)OC(C)=O)ccc1O 2356769049 VNVHSLWNVBAYPK-KXVHNFKESA-N 490.549 2.856 0 1 JFAF COc1ccc(NC(=O)N[C@@H]2CO[C@@H]3[C@H](Nc4nccc(-c5ccccc5OC)n4)CO[C@H]23)cc1 2356860092 UBNBRSXCQPROGG-OHUMZHCVSA-N 477.521 2.929 0 1 JFAF CCOC(=O)[C@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)c3cc(OC)c(OC)cc3NC(=O)[C@@]12C 36387211 WDGZOUSXHBHVBS-UZZXEVGKSA-N 466.490 2.800 0 3 JFAF OC[C@@H]1CN(Cc2ccc(-c3ccccc3)cc2)C[C@H](n2cnc3c(N4CCOCC4)ncnc32)O1 61926549 YMRUDTWGNQNKFW-BJKOFHAPSA-N 486.576 2.722 0 3 JFAF N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(c2ccccc2)c2ccccc2)cc1 13440091 ODAPDZPYLPTJOD-UKILVPOCSA-N 469.589 2.737 0 1 JFAF in-vitro NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](c2cccnc2)c2ccc3c(c2)OCO3)CC1 13766228 KVIUJYWANGOCNH-GZAPNMDCSA-N 478.593 2.957 0 1 JFAF CC(=O)Nc1ccc(NC(=O)[C@H](NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C(C)C)cc1 16042171 KGYPPVDOMZQOPY-IEGUWTFLSA-N 465.554 2.599 0 1 JFAF biogenic O=C(NCCCN1CCN(c2ccccc2F)CC1)c1ccc2nc3ccsc3c(=O)n2c1 20646362 NVXSPLMQBPRDGT-UHFFFAOYSA-N 465.554 2.990 0 1 JFAF Nc1c(F)c(N2C[C@H](c3ccc(O)cc3)[C@@H](N)C2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1 27419484 IEZIMYNAZAEARM-HIFRSBDPSA-N 456.449 2.532 0 1 JFAF IC(I)=C(I)Cn1nccn1 27648911 FXBKRMOHHGKTLS-UHFFFAOYSA-N 486.820 2.752 0 1 JFAF CCC1(CC)C(=O)N([C@@H]2OC(=O)N(Cc3ccccc3)C2=O)[C@H]1S(=O)(=O)c1ccccc1 28469258 OWWLGACMVPSQJF-CTNGQTDRSA-N 456.520 2.940 0 1 JFAF COc1cc2c(cc1OC)[C@@H](c1cc(OC)c(OC)c(OC)c1)[C@H]1C(=O)OC[C@@H]1[C@@H]2C(=O)O 28949060 IAPJIFJJWWFNAS-OOBDGNPPSA-N 458.463 2.833 0 1 JFAF CC[C@@]1(OC(=O)Cn2cccn2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 40394643 PEIICFFKUKGYFO-VWLOTQADSA-N 456.458 2.527 0 1 JFAF O=C(NN1CN(Cc2ccccc2)[C@H](Cc2ccccc2)C1=O)[C@@H]1CC(=O)N(Cc2ccco2)C1 64564619 NTVHPDXYXPIQDJ-ISKFKSNPSA-N 472.545 2.573 0 1 JFAF O=C1C(Cl)=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)N1c1ccnc(Cl)c1 64596913 HAXHRTVDWHESPR-UHFFFAOYSA-N 461.305 2.605 0 1 JFAF CC[C@H](COC)Nc1nc(N2CC[C@H](NC(=O)c3ccncc3)C2)nc2cc(OC)c(OC)cc12 82119282 LYPFGDGFEFKJCK-MSOLQXFVSA-N 480.569 2.888 0 1 JFAF Cc1ccc2c(c1)C(=O)N([C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](C)C(=O)N2 82166107 HSNMWFOQVFRGAL-DNRQZRRGSA-N 492.620 2.789 0 1 JFAF C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccncc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O 95709307 NXXOCRRXVSJYLQ-QOFMXCHBSA-N 473.595 2.656 0 1 JFAF CNC[C@@H]1Oc2ccc(NC(=O)Cc3cn(C)c4ccccc34)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95854307 PPWFHLCHCLIHFE-UZEJHQAJSA-N 478.593 2.799 0 1 JFAF C[C@@H](Cc1nnc(Cc2cc([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)s1)c1ccccc1 96173905 JMOLHHAEPSINPQ-HGLGNDQRSA-N 491.009 2.643 0 1 JFAF O=C1[C@@H]2[C@@H](C(=O)N1CCCCN1CCN(c3cncc(Cl)n3)CC1)[C@@H]1CC[C@@H]2[C@H]2CC[C@@H]21 100678867 ZCZUBGDGYWIBGQ-ANWWMBAISA-N 458.006 2.699 0 1 JFAF O=C(O)CN1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)CC1 117686108 VNRANBWAFHAFQG-UHFFFAOYSA-N 473.541 2.835 0 1 JFAF Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(-c2ccnc(N3CCNCC3)c2)cc1Cl 140233797 BWKFDXGUFBWTCJ-UHFFFAOYSA-N 460.991 2.963 0 1 JFAF CCCN(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)n2)cc1 203849969 PHJCYQKRQNIHMP-UHFFFAOYSA-N 451.552 2.709 0 1 JFAF O=S(=O)(NCc1nc2cc(Br)c(F)c(F)c2[nH]1)c1ccc2c(c1)OCCO2 586941307 JNTMJOAPKOSPLL-UHFFFAOYSA-N 460.256 2.853 0 1 JFAF Cc1c(-c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)nnn1Cc1ccc(Cl)cc1 587074062 QHXVOICSGZYDDR-UHFFFAOYSA-N 472.958 2.852 0 1 JFAF CNc1ncc2cc(-c3ccc(-n4cccc(C)c4=O)cc3Cl)c(=O)n(CCCN)c2n1 653861084 SNYOTOIHSZLIAL-UHFFFAOYSA-N 450.930 2.962 0 1 JFAF COC(=O)C1=NN(c2ccc(C)cc2)C(=O)C[C@]12NCC1(CCOCC1)c1ccc(OC)c(OC)c12 963191334 OGNVRFYESDEELW-HHHXNRCGSA-N 493.560 2.825 0 1 JFAF O=C(c1cnc2c(F)cc(F)cc2c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c2cc(OC)c(OC)cc2C(=O)N2CCc3ccccc3[C@H]12 4101738 MJRVBXPSNXRVFC-BJKOFHAPSA-N 451.567 2.999 0 3 JFAF O=C(NCc1ccc2c(c1)OCO2)[C@@H]1CCCN(S(=O)(=O)c2cccc3cccnc23)C1 6530953 KXWXMHPJHZIGDS-GOSISDBHSA-N 453.520 2.681 0 3 JFAF C[C@H](C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 101503760 XDUWESNVDBWOPE-KBMXLJTQSA-N 451.445 2.820 0 3 JFAF COc1cc([C@H]2OC(=O)[C@H]3[C@@H](c4ccc(OC(C)=O)c(OC)c4)OC(=O)[C@H]23)ccc1OC(C)=O 13133269 TZUOQQNNRRRFIM-CIAFKFPVSA-N 470.430 2.683 0 1 JFAF CCO/C(O)=C1\C(COCCN2CC(=O)NC2=O)=NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl 29484558 BYQFMNDBBVIZRH-QGWGWZPUSA-N 491.928 2.700 0 1 JFAF O=S(=O)(NC[C@H]1C[C@H]2CCN1C[C@@H]2CN1CCN(c2ccccc2)CC1)c1cccs1 43527302 NCDDLSOVGYODMT-RZUBCFFCSA-N 460.669 2.559 0 1 JFAF biogenic COc1ccc(S(=O)(=O)n2nc(OC(=O)c3c(F)c(F)c(C)c(F)c3F)cc2N)cc1 45258643 RTWWLGRRJYBPHZ-UHFFFAOYSA-N 459.377 2.795 0 1 JFAF CCOCCn1nc(CC)c2nc(N3CCC[C@@H](C(N)=O)C3)nc(Nc3cc(C)ccn3)c21 49126237 GXZQZXDEHAFIGK-MRXNPFEDSA-N 452.563 2.574 0 1 JFAF CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5ccc(OC)cc5[nH]4)nn3C)nc2n(CCC)c1=O 73312832 BYJMNXISKBEGMP-UHFFFAOYSA-N 492.540 2.571 0 1 JFAF CCC(=O)N(C)C[C@@H]1Oc2cc(-c3ccc(OC)cc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 95732715 JVFXTLNLNPGAHH-STSQHVNTSA-N 490.622 2.999 0 1 JFAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2cccc(F)c2)O1)NCc1ccccc1F 95885307 GNWMVVCEZJDPIY-YXPKMTABSA-N 489.519 2.813 0 1 JFAF COC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)NCc4ccccc4)cc3C(=O)N2C)O1 95889306 XJNIXZUQUFHCMC-VCOUNFBDSA-N 467.522 2.952 0 1 JFAF CNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4ccccc4F)cc3C(=O)N2C)O1 95891565 SXWGTBKABPHBON-VMRPVKRXSA-N 455.486 2.595 0 1 JFAF Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CCn3cc(-c4cccc(F)c4)nn3)O[C@H]2CO)cc1 95905231 DVIGMZYSDFWLIC-LSWJPFSZSA-N 474.558 2.670 0 1 JFAF COc1cc2c(cc1OC)[C@H](NC(=O)CN1CCN(Cc3ccccc3F)CC1)c1cn[nH]c1-2 103300469 ISTQHNSXKXBNBW-DEOSSOPVSA-N 465.529 2.570 0 1 JFAF CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccccc2-c2nc3cnnc(O)c3[nH]2)CC1 586925627 HVKCNAJXUQVVCR-UHFFFAOYSA-N 459.528 2.899 0 1 JFAF O=S(=O)(NC[C@H]1CCCO1)c1ccc(-c2nc3ncc(I)cc3[nH]2)cc1 586946485 LJKRQCIBOSDQGT-CYBMUJFWSA-N 484.319 2.687 0 1 JFAF O=S(=O)(c1cc(Br)cc(-c2nc3ccc(CO)cc3[nH]2)c1F)N1CCOCC1 587139933 TYZDGIMKNCLRJP-UHFFFAOYSA-N 470.320 2.645 0 1 JFAF COc1cc2c3c(c1)O[C@]1(C(=O)[C@@H](c4ccc(O)cc4O)Oc4cc(O)cc(O)c41)[C@@H](C2)C3=O 587455741 QBMZYJMNDJJBBC-DSZWUSLFSA-N 462.410 2.863 0 1 JFAF CCOC(=O)c1nnn(C[C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C(=O)OCC 587761717 VCHPUNAGCWFDOY-PRWKNARSSA-N 483.338 2.983 0 1 JFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(S(=O)(=O)N[C@H](C)C(=O)O)cc2)N1 587837873 ADCXMPYVAPRUJY-PJYBLOJUSA-N 471.348 2.963 0 1 JFAF Cc1ccnc(C(CO)(CO)NC(=O)c2c(C)nc3c(OCc4c(F)cccc4F)cccn23)c1 1772574804 YANQNOPXMYNKCI-UHFFFAOYSA-N 482.487 2.813 0 1 JFAF N=c1ncc(-c2cn(-c3c(F)ccc(NS(=O)(=O)c4cccc(Cl)c4)c3F)nn2)c[nH]1 1857602880 SGQNPGOMCUVYPB-UHFFFAOYSA-N 463.857 2.869 0 1 JFAF CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H]([C@@H](C)CC)N(C)C)Oc2ccc(cc2)C=CNC1=O 1857628770 SUFYJRIKGVPYQN-ASHRYJKQSA-N 484.641 2.643 0 1 JFAF CC[C@H](Cc1ccc(O)c(OC)c1)[C@H](O)C[C@H](O)CCc1cc(OC)c(O)c(OCO)c1 2356403698 RVAYFVNDAPYLAY-QWFCFKBJSA-N 450.528 2.757 0 1 JFAF CC1=CCC[C@@H]2[C@]1(C)[C@H](OC(=O)c1cccnc1)[C@H](O)[C@](C)(O)[C@@]2(C)[C@H]1CC2=C(O1)C(=O)OC2 2356481896 ADBRHQRSKHISPR-UCARRJIFSA-N 469.534 2.701 0 1 JFAF CC(C)CC(=O)O[C@H]1[C@@H](O)[C@]2(C)[C@H]([C@@H](C)O)CC[C@@]2(O)[C@@H]2CC=C3C[C@@H](O)CC[C@]3(C)[C@@H]12 2356509108 CKLMUKCULCFZQI-YNFJWIDFSA-N 450.616 2.961 0 1 JFAF CC=C(C)C(=O)O[C@@H]1C(C)=C[C@@]23C(=O)[C@@H](C=C(C)[C@H](O)[C@]12O)[C@@H]1[C@H](C[C@H]3C)[C@@]1(C)COC(C)=O 2356744442 HGASDNBBSGLKKY-RUCKJNRVSA-N 472.578 2.903 0 1 JFAF CC(=O)Oc1cc(OC(C)=O)c(OC(C)=O)c2c1C[C@@H]1C(=O)[C@@]3(CCc4ccccc43)C(=O)[C@H]1C2 5811814 XJVZXWIZAYAVHC-OSOCVKALSA-N 476.481 2.830 0 1 JFAF COC(=O)[C@]12CN(C)C[C@](C(=O)OC)(C1=O)[C@@H](c1ccc(F)cc1)N(C)[C@H]2c1ccc(F)cc1 13813880 ZEWPCTBEIMKDSX-YQXZIBMNSA-N 472.488 2.526 0 1 JFAF O=C1O/C(=C\Cn2cc(F)c(=O)[nH]c2=O)C(OCc2ccccc2)=C1OCc1ccccc1 26649380 GOIBLDTYIQCWGA-ODLFYWEKSA-N 450.422 2.762 0 1 JFAF CCN(CC)C(=O)[C@@H]1CCCN(c2nc(N[C@@H]3CCCCNC3=O)c3cc(OC)c(OC)cc3n2)C1 82130843 ZEUODCSANSTWQS-IEBWSBKVSA-N 498.628 2.812 0 1 JFAF CN1CC(=O)N2[C@@H](c3ccc4c(c3)OCO4)c3[nH]c4ccc(-c5ccn[nH]5)cc4c3C[C@@H]2C1=O 84617552 YFIFNDGDYJQJRH-DVECYGJZSA-N 455.474 2.601 0 1 JFAF Cc1nc2ccc(NC(=O)CCNC(=O)NCCc3ccc(CC(C(=O)O)C(=O)O)cc3)cc2s1 84672206 GADNEHRFYQNKCC-UHFFFAOYSA-N 498.561 2.803 0 1 JFAF in-vitro O=C(NC1CCCC1)N1CC2(C1)[C@H](c1ccccc1)[C@@H](CO)N2S(=O)(=O)Cc1ccccc1 95793564 JJOWJEKAENQACN-DHIUTWEWSA-N 469.607 2.683 0 1 JFAF COCC(=O)N1CC2(C1)CN(Cc1cc(F)ccc1F)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12 95868654 QDRCSIOLLYHGMD-NRFANRHFSA-N 471.504 2.730 0 1 JFAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N[C@H](C)c3ccccc3)[C@@H]2N1Cc1cncnc1 95880606 NPRCHFUDKAZVTQ-YQBXDKMISA-N 485.588 2.713 0 1 JFAF OC[C@H]1O[C@@H](n2cnc3c(NC4CCCCCC4)nc(NC4CCCCCC4)nc32)[C@H](O)[C@@H]1O 96900767 QPFSHGLBLXUSQV-ZDXOVATRSA-N 474.606 2.707 0 1 JFAF CC(C)(C)c1cc(CCNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc(C(C)(C)C)c1[O] 102041580 XZZMNTKDQNEELP-FGSUIDRYSA-N 498.604 2.831 0 1 JFAF CS(=O)(=O)c1ccc(-n2nc(C(N)=O)c3c2-c2cc(NC(=O)c4ccncc4)ccc2CC3)cc1 150170770 ANPBIMQEQWUPNF-UHFFFAOYSA-N 487.541 2.788 0 1 JFAF C[C@@H]1CCCCN1C(=O)c1c(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)cnn1C 169701851 JIHSOYAVSLARMO-CQSZACIVSA-N 461.530 2.888 0 1 JFAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(NC4(c5ccccc5Cl)CC4)nc23)N1 205032608 KKGSMVSGFMFSSS-DHDCSXOGSA-N 450.890 2.634 0 1 JFAF Cc1nc(N2CC(c3nc4ccccc4n3C)C2)cc(-n2nc(C)nc2[C@H](O)C(F)(F)F)n1 207185382 KTOHNYWHPPXADM-SFHVURJKSA-N 458.448 2.760 0 1 JFAF O=C(COc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COc3ccccc3O2)nc1=O)N1CCCC1 209717079 MOWRHWBXVIAANW-FQEVSTJZSA-N 489.528 2.686 0 1 JFAF COC(=O)[C@@H]1[C@H]2C=C[C@@]3(OC(=O)c4ccccc4)CO[C@H](O[C@@H]1OC(=O)c1ccccc1)[C@@H]23 238756287 LQOYHUBKXOAQQQ-CBTHAMJNSA-N 450.443 2.743 0 1 JFAF CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc([C@@H](N)N=O)cc3[nH]2)C(C)C)cc1 586933350 PTSUMBXUQBBMGV-UXHICEINSA-N 458.544 2.598 0 1 JFAF NS(=O)(=O)c1ccc2nc(-c3sccc3S(=O)(=O)Nc3ccc(F)cc3)[nH]c2c1 587168072 RXIWAFIIUBZMFG-UHFFFAOYSA-N 452.514 2.879 0 1 JFAF O=C(CCCc1cc2ccccc2[nH]1)OC[C@@H]1COCCOCCOCCOCCOCCO1 1772578283 ULBLXJUQUXNCBT-QHCPKHFHSA-N 479.570 2.516 0 1 JFAF CS(=O)(=O)[C@H]1CN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)C[C@@H]1O 1772581510 KMVMIMJOGNJQEO-ROUUACIJSA-N 481.452 2.671 0 1 JFAF C=CC(=O)N1CC([C@H]2CCNc3c(C(N)=O)c(-c4ccc(OCc5ccccn5)cc4)nn32)C1 1772651399 JQYQUZASBZUOPO-HXUWFJFHSA-N 458.522 2.624 0 1 JFAF NCCCN(CCc1nc2ccccc2[nH]1)CCc1nc(C(=O)NCc2ncccc2F)cs1 1857576799 IEDCCDVVJKIEBU-UHFFFAOYSA-N 481.601 2.920 0 1 JFAF O=C(N=c1sn(S(=O)(=O)c2ccccc2)c(=O)n1Cc1ccccc1)C(Cl)(Cl)Cl 2356850554 PQZQPNUZYPRMEI-UHFFFAOYSA-N 492.793 2.794 0 1 JFAF CCN(CC)CCCNC(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@H]1c1cccnc1 4733555 WJXGSHVHMQUOOG-PKTZIBPZSA-N 454.571 2.857 0 3 JFAF CC[C@@H](C)[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(CCCCCCN)[C@H]1CSCCC1=O 13799505 BVFJBDGQTFTUOZ-LKFPXLSTSA-N 490.714 2.510 0 1 JFAF O=C1N=C(O)C[C@@]12c1ccccc1S(=O)(=O)N2Cc1ccc(I)cc1 27523750 HQMRMXPURIKDAI-QGZVFWFLSA-N 468.272 2.578 0 1 JFAF CCOC(=O)[C@@H](CCc1ccccc1)NC(=O)[C@H](CCCc1ccccc1)NC(=O)C(C)(C)N 27851870 JOMLIFKOQLDKFK-XZOQPEGZSA-N 467.610 2.912 0 1 JFAF CNC(=O)c1cnc(Nc2ccc(OC[C@@H](O)CN(C)C)cc2)nc1Nc1cccc(OC)c1 45302305 MWFDPISUNBZGAU-SFHVURJKSA-N 466.542 2.633 0 1 JFAF O=C(N[C@H](CSCc1ccccc1)C(=O)N1CCNCC1)c1coc(-c2cccs2)n1 82084607 NGJYQLNWVCLZIC-GOSISDBHSA-N 456.593 2.867 0 1 JFAF CCOCCC(=O)Nc1c2n(c(=O)n(Cc3ccncc3)c1=O)C[C@H](CC1CCCCC1)N2 82210917 WISPOTPWFBFZCN-IBGZPJMESA-N 455.559 2.583 0 1 JFAF COC(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(OC)cc3)Oc3cc(N)cc(OC)c3[C@]2(O)[C@@H]1O 95555227 LDWPQOSSUCBSKV-PXIJUOARSA-N 477.513 2.709 0 1 JFAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2cccc(F)c2)O1)NCc1cccc(F)c1 95884760 WKDVSSRZFJFDJM-JLLPCOHGSA-N 460.521 2.781 0 1 JFAF CC(C)[C@H](CS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccc(F)c(OCC2CC2)c1 96172666 ODGMQBPMJNRNMZ-IBGZPJMESA-N 482.574 2.683 0 1 JFAF CCOCC[C@@]1(Oc2ccc(Oc3ccc(-c4cscn4)cc3)cc2)C(=O)NC(=O)[C@H](N)C1=O 101035017 RODBIJLXINIENS-YKSBVNFPSA-N 481.530 2.699 0 1 JFAF NC(=O)n1cc(NC(=O)N2C[C@@H](N)C[C@H]2C(=O)NCCc2cccc(Cl)c2)c2ccccc21 148080391 SZHYTOIXOLESJO-JXFKEZNVSA-N 468.945 2.514 0 1 JFAF Cc1nc2cc([C@@H]3CCCCN3C(=O)c3ccc(F)cc3NS(C)(=O)=O)nn2c(O)c1C 299869042 TUVWOKGEUQDXDT-SFHVURJKSA-N 461.519 2.930 0 1 JFAF COC(=O)[C@@H](CC(=O)O)c1cc(O)n(C[C@@H](c2cccc(Br)c2)N(C)C)c1OC 587941331 VKMVEBIGEKCJQF-HOTGVXAUSA-N 469.332 2.999 0 1 JFAF CN1C(=O)C[C@H]2CN[C@@]3(CS(=O)(=O)N(C)c4ccc(Br)cc43)c3cccc1c32 963017572 BUXLOUWIWGKWGO-YUNKPMOVSA-N 462.369 2.526 0 1 JFAF C[C@@H]1C[C@]2(CC[C@@H]1C(=O)O)c1cc(O)ccc1C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc1ccccc1 963707390 XTVRTPZZVXZNLP-BRDFJCFVSA-N 466.534 2.516 0 1 JFAF NC(=O)c1cccc2c(=NCc3c(F)cccc3C(F)(F)F)[nH]c(=NCc3ccon3)[nH]c12 1857757876 VHMQDBQWAAHFOU-UHFFFAOYSA-N 460.391 2.943 0 1 JFAF CCC(=O)N1c2ccc(S(=O)(=O)CCC(=O)N3CCN(c4ccccc4)CC3)cc2C[C@H]1C 4056657 ZPJUUUOVUBACOZ-LJQANCHMSA-N 469.607 2.887 0 3 JFAF COc1ccc(-c2noc(-c3cc(Br)ccc3OC)c2C(=O)NC[C@@H](O)CO)cc1 774453 OFNUUTQBIPZZEP-CQSZACIVSA-N 477.311 2.871 0 1 JFAF COc1ccc(CCNC(=O)[C@H](C)n2c(=O)cc(C(F)(F)F)c3c(C)nn(C)c32)cc1OC 8605368 LWGSZSJYXDSRTN-ZDUSSCGKSA-N 466.460 2.999 0 1 JFAF Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)C(=O)NCCc3c[nH]c4ccccc34)CC2)cc1 16042322 YGNMFWZAGAWQIO-LJQANCHMSA-N 496.633 2.741 0 1 JFAF biogenic CN1CCc2c(sc3ncn(CCN4CCN(c5cccc6cnccc56)CC4)c(=O)c23)C1 28530337 QJPOTSMIGABABC-UHFFFAOYSA-N 460.607 2.816 0 1 JFAF C[C@H](N)[P@](=O)(O)C[C@@H](CCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O 28974252 UYHGJXBEWRNPQI-CDMIOBSGSA-N 470.510 2.505 0 1 JFAF O=C(O)CN1C(=O)[C@]2(NC(=O)N(Cc3cc(Cl)ccc3F)C2=O)c2cc(Cl)ccc21 35070089 HORZMXGVSURXCK-LJQANCHMSA-N 452.225 2.511 0 1 JFAF CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)CN(Cc3ccc(F)cc3)C(=O)C(C)(C)C)cc1C2 45254575 ZXDVAQKOPNOMPN-AREMUKBSSA-N 480.540 2.858 0 1 JFAF OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3nnc(-c4ccc(Cl)s4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O 45338445 RUJOEVFOUBFASQ-IKGUUIFCSA-N 489.402 2.679 0 1 JFAF OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3nnc(-c4cc5ccccc5o4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O 45368770 QHLXCURVBGXQHH-VOFPXKNKSA-N 488.949 2.710 0 1 JFAF COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCO)N(C(=O)c3c(-c4ccccc4)noc3C)C2)c1 82214016 SNWIHRFOUDOJMB-FGZHOGPDSA-N 479.533 2.567 0 1 JFAF CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)C[C@H](N)C1=O)C2 84638103 HZOFQKPYJBCUGC-DOTYIUQFSA-N 499.677 2.577 0 1 JFAF CCCN(CCN1CCN(C(=O)c2c[nH]c3ccc(O)cc23)CC1)[C@H]1CCc2nc(N)sc2C1 95576030 WKYPBWJCTXFZPX-KRWDZBQOSA-N 482.654 2.940 0 1 JFAF 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487.626 2.711 0 1 JFAF COc1ccnc(Cl)c1[C@H]1N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21 963688116 QZASATMFSZEVLQ-IPJJNNNSSA-N 481.936 2.865 0 1 JFAF CCCCC[C@H](O)C=CC=C(C[C@H](O)CO)[C@H](CCC[C@H](CCC(=O)O)NCC)NC[C@H](C)O 2356771306 UWYNAFNVRBWHDH-JQZXIOIQSA-N 486.694 2.506 0 1 JFAF COc1ccc([C@H]2C[C@@H](C(F)(F)F)N3NC(C(=O)NCCCn4ccnc4)=CC3=N2)cc1OC 12846095 IYSSDWDRGDYJPI-BEFAXECRSA-N 478.475 2.585 0 3 JFAF COc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCCN2CCOCC2)c(OC)c1 4296487 AESGWVFXLMEZOP-FYYLOGMGSA-N 473.957 2.897 0 1 JFAF O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCOCCOCCn1cc2c2cccnc21 13526862 SYLBCDWZFLYHIX-UHFFFAOYSA-N 486.528 2.622 0 1 JFAF N=C(N)Nc1cccc2c3c([nH]c12)[C@@H]1Oc2c(O)ccc4c2[C@@]12CCN(CC1CC1)[C@H](C4)[C@]2(O)C3 13863071 UYFZXRFRBFUSKY-NVHRKQFISA-N 471.561 2.878 0 1 JFAF COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N3CCNCC3)c3ccccc32)c2ccccc12 42893089 HLGMXGTZZOBOSI-HXUWFJFHSA-N 451.548 2.573 0 1 JFAF COc1ccccc1Nc1ncccc1C(=O)NC[C@@H](O)CN1CCN(c2ccccc2OC)CC1 45495103 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0 1 JFAF CCCNC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@H]2[C@H](CO)O1 95899907 OHOZGQQLICNLRJ-CXJARPSQSA-N 468.506 2.578 0 1 JFAF COCCn1cc(-c2cccc(-c3cnc(N)c(C(=O)N[C@@H]4[C@H]5CC6C[C@@H]4C[C@](O)(C6)C5)n3)c2)cn1 101503606 SPPLRMZDSOLKNI-SPVMDJSGSA-N 488.592 2.905 0 1 JFAF Cn1cnc2cc(-c3ccc(N4CCOCC4)cc3)nc(Nc3nc(CCO)cs3)c2c1=O 115625912 KCQCVMWDSPTFCU-UHFFFAOYSA-N 464.551 2.567 0 1 JFAF Cn1cc(-c2cc(OCC(=O)N3CC(CO)C3)cc3c2-c2ccccc2[C@]3(O)C(F)(F)F)cn1 144850184 XTCFYLMJVKMCKF-HSZRJFAPSA-N 473.451 2.695 0 1 JFAF CNC(=O)c1cnc(Nc2ccc(C#N)cn2)cc1Nc1cccc(-c2ncn(C)n2)c1OC 213526689 IIRJKMJZLJRGQN-UHFFFAOYSA-N 455.482 2.999 0 1 JFAF CC(C)C(=O)N1CCN(C(=O)[C@H]2CC[C@H](Cn3c(O)nc4cccc(Cl)c4c3=O)CC2)CC1 299866456 VTNVCSADOJNKGO-QAQDUYKDSA-N 474.989 2.889 0 1 JFAF CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(F)cc(C(=O)O)c2[nH]1 586936335 LPEBITMJLFPOKT-AWEZNQCLSA-N 489.934 2.508 0 1 JFAF O=S(=O)(NC[C@@H]1O[C@@H](Cc2cc(COc3ccccc3)on2)CC[C@@H]1O)c1ccccc1 2356287507 KWVHVZPPAVPRJY-OIBXWCBGSA-N 458.536 2.683 0 1 JFAF CC(=O)O[C@@H]1C=C[C@]2(C)[C@H](OC(C)=O)CCC(C)=C(Cl)[C@@H]3OC(=O)[C@H](C)[C@]3(O)[C@H](O)[C@@H]2[C@H]1C 2356643985 OUMILQAPYSVZNK-ZVQSHFSTSA-N 484.973 2.638 0 1 JFAF COCCC(=O)NC[C@@H]1C=C(C)[C@H](CC(=O)N2CCN(C3=CC=C[CH]N3)CC2)C[C@H]1C(C)C 2356855679 RQODUVTWHUYZQH-VABKMULXSA-N 457.639 2.691 0 1 JFAF COc1cc(CN2CC(=O)N3CCc4c([nH]c5ccc(F)cc45)[C@]3(C)C2=O)cc(OC)c1OC 2110817 VBQDFEJVLUSWHD-RUZDIDTESA-N 467.497 2.975 0 1 JFAF biogenic CN(C)c1ccc(C2=NO[C@@H](c3cc(Br)ccc3F)[C@H]2C(=O)NCCOCCO)cc1 4039610 BVCDGWPDVLBWKT-FPOVZHCZSA-N 494.361 2.871 0 1 JFAF CN1CCN(Cc2ccc(NC(=O)c3cc(-c4ccc5nccnc5c4)c[nH]c3=O)cc2)CC1 22935290 CBQIZCHRNXGJGN-UHFFFAOYSA-N 454.534 2.985 0 1 JFAF CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(C)c1 26834288 MMHJXRXOQUNCTE-NRFANRHFSA-N 480.521 2.614 0 1 JFAF C[C@@H]1CCCCC[C@H](O)C(=O)[C@H](S[C@@H]2CC(=O)O[C@H](C)CCCCC[C@H](O)C2=O)CC(=O)O1 34473824 NUPJXSWNOKBNII-XRNRSJMDSA-N 486.627 2.889 0 1 JFAF biogenic CCN(C(=O)c1ccccn1)c1cccn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc12 40423412 OMPPZXQAFLJSTP-UHFFFAOYSA-N 461.453 2.531 0 1 JFAF COc1cc(-c2nc(NCCNC(C)=O)ncc2C(=O)N2C[C@@H](C)C[C@@H](C)C2)cc(OC)c1OC 82144469 CRNNQNFKGQSCCL-IYBDPMFKSA-N 485.585 2.836 0 1 JFAF CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1C(C)C 82166349 GRAPWAZJFBKOFR-XZOQPEGZSA-N 472.630 2.811 0 1 JFAF C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(C)(=O)=O)c2O[C@H]1CN(C)CC1CCCCC1 95605429 IMAPSPJJRPXTJM-SVMVAKDDSA-N 481.659 2.790 0 1 JFAF CC(C)NC(=O)Nc1cccc2c1O[C@@H](CN(C)Cc1ccncc1)[C@@H](C)CN([C@H](C)CO)C2=O 95834214 WTVPLRCBVUENMZ-YYDVJCTNSA-N 483.613 2.964 0 1 JFAF C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2O[C@H]1CN(C)C 95859961 DAASAZQYGRCLHA-MRUHUIDDSA-N 496.029 2.923 0 1 JFAF CCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccc(Cl)c(Cl)c2)O1 95885052 KTIIGSJBAKRYSM-JFTQMJAMSA-N 460.358 2.661 0 1 JFAF C[C@H]1CN(C2CCOCC2)[C@H](C)CN1C(=O)N1Cc2c(NC(=O)c3ccc(F)cn3)n[nH]c2C1(C)C 114180976 SKHYVDSVPORMJU-CVEARBPZSA-N 499.591 2.940 0 1 JFAF CCN(CC)C(=O)[C@H]1CCCN(C(=O)c2cccc(Cc3n[nH]c(=O)c4c3CCCC4)c2)C1 142350753 REPVKMHWSZFQLQ-FQEVSTJZSA-N 450.583 2.960 0 1 JFAF CC(=O)Nc1cc(NC(=O)c2cc(-c3ccc(CN4CCOCC4)s3)cnc2N)ccn1 150101021 CYSDRDWNFDQHMX-UHFFFAOYSA-N 452.540 2.830 0 1 JFAF O=C(Nc1ccc(C2=CCN(C(=O)[C@H]3CCS(=O)(=O)C3)CC2)cn1)N1Cc2ccccc2C1 167085480 GLPDHNLRPGRNGO-NRFANRHFSA-N 466.563 2.680 0 1 JFAF CS(=O)(=O)c1nn(Cc2nc3cc(Cl)ccc3n2CC[C@H](O)C(F)F)c2cnccc12 206816745 FTZROQZPRJKIQV-INIZCTEOSA-N 469.901 2.902 0 1 JFAF NC(=O)c1ccc(-c2cnc(N3CCOCC3)c3nc(COc4ccc5ccccc5n4)cn23)cn1 222035635 BEXRTWIIXYJQND-UHFFFAOYSA-N 481.516 2.854 0 1 JFAF COc1cc2nc([C@@H]3CCCN3C(=O)CNS(=O)(=O)c3ccc(C)cc3)[nH]c2cc1OC 586940495 UTGSIZNTDIVGFJ-SFHVURJKSA-N 458.540 2.531 0 1 JFAF COC(=O)[C@@H]1CN(Cc2ccccn2)C(=O)[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587760835 MCQHROMXJUCYTI-HCQWSFJTSA-N 462.319 2.544 0 1 JFAF CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@H]1c1sc(C)nc1C 962042327 HPCQZNRNDVHHPQ-VABKMULXSA-N 492.601 2.541 0 1 JFAF CCOC(=O)c1cc([C@@H]2c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)n(CC)n1 963146532 NICKIYHGUAEHNX-LSDHHAIUSA-N 450.517 2.872 0 1 JFAF Nc1ccccc1NC(=O)c1ccc(CNC(=O)CN2C(=O)C3(OCCO3)c3cc(F)ccc32)cc1 1772632055 YDCHHQMIDYWZEC-UHFFFAOYSA-N 490.491 2.523 0 1 JFAF [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)Cc4ncc(-n5cnnn5)cc4Cl)C[C@@H]3CO2)c1C 1772648002 UEQUHHLKXMDMBK-IERDGZPVSA-N 496.934 2.536 0 1 JFAF CC[C@H](C)C(=O)O[C@@H]1C[C@H](C)[C@H](O)C2=C[C@H](OC)[C@H](C)[C@H](CC[C@H](O)C[C@H](O)CC(=O)OC)[C@H]21 2356721513 HEXISAIDDNYBOX-HHSAAATFSA-N 484.630 2.624 0 1 JFAF CC(C)[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1 777396 VKIJANJGVRXASP-GOTSBHOMSA-N 470.614 2.503 0 1 JFAF C[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 787426 IJRHNBQHEYOBDF-WZONZLPQSA-N 499.011 2.573 0 1 JFAF N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 6005295 CZSVFBDFDHGDNF-USZFVNFHSA-N 498.583 2.782 0 1 JFAF CN1C(=O)[C@H](NC(=O)Nc2ccc3c(c2)N(c2nn[nH]n2)CC3)N=C(c2ccccc2)c2ccccc21 13746712 XTXBUODVIMEKHF-QHCPKHFHSA-N 493.531 2.856 0 1 JFAF COc1ccc(CN2CCN(C(=O)Cc3c(C(=O)O)[nH]c4ccccc34)CC2)c(OC)c1OC 20130799 SLAFIXAKBFOLRX-UHFFFAOYSA-N 467.522 2.779 0 1 JFAF COc1ccc([C@H]2CN3C(=O)CN(CCN4CCOCC4)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1 26788121 OIDDFIHGBMTRCJ-SKCUWOTOSA-N 488.588 2.540 0 1 JFAF biogenic COCCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21 43746556 JJECKJHHZMPJDQ-ARNLJNQMSA-N 488.588 2.931 0 1 JFAF biogenic COc1cc2nc(N3CC[C@@H](NC(=O)c4cnccn4)C3)nc(NCCCOC(C)C)c2cc1OC 82119172 RBWVFASYHSMJTI-QGZVFWFLSA-N 495.584 2.673 0 1 JFAF Cc1ccccc1S(=O)(=O)N[C@H]1CC[C@@H](CCn2cc(-c3ccc(F)cc3)nn2)O[C@@H]1CO 95676516 KDMIEVSCRLGCNO-JAXLGGSGSA-N 474.558 2.670 0 1 JFAF O=C(NCC1CC1)[C@H]1[C@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@@H]([C@@H]1CO)N2CCC(F)(F)F 95881826 AMCQVYASXAVENJ-MJUUVYJYSA-N 465.516 2.858 0 1 JFAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccccc2)O1)N[C@@H]1CCN(Cc2ccccc2)C1 95885956 SNPRHMRNSNFAAR-YTZCDUBRSA-N 493.648 2.577 0 1 JFAF CN1C(=O)c2cc(NS(=O)(=O)c3ccccc3Cl)ccc2OC[C@H]2O[C@@H](CC(=O)O)CC[C@H]21 95889142 DVJGZENIMVHQNG-LSBZLQRGSA-N 494.953 2.996 0 1 JFAF COC(=O)[C@@]12CC3=CC[C@@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]4[C@@H]3Cc3ccccc3[C@@H]1CNC2=O 100022412 CBGOQGMNZODPOT-WRKYEQOPSA-N 470.525 2.758 0 1 JFAF CC1(C)OC(=O)C=C[C@@]2(C)[C@H]1CC(=O)[C@]1(C)[C@@H]2[C@@H](O)C[C@@]2(C)[C@@H](c3ccoc3)OC(=O)[C@H]3O[C@@]321 100779474 OZGKITZRRFNYRV-KIUBJGPDSA-N 470.518 2.895 0 1 JFAF endogenous,in-man COC[C@@H]1CCCN1C[C@H](O)CN1[C@H]2CC[C@@H]1C[C@H](NC(=O)c1nn(C(C)C)c3ccccc13)C2 101514835 VLXHPHYAICJTQV-SPHOGXRMSA-N 483.657 2.814 0 1 JFAF CCN(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)n2)cc1C 205109955 IODNCUBVNGPNOQ-UHFFFAOYSA-N 451.552 2.628 0 1 JFAF CCCCO[C@@H]1C[C@H](C(=O)N2CC[C@@H](NC(C)=O)C2)N(C(=O)c2c(-c3ccccc3)noc2C)C1 299877903 IBFATBCLHZOHJR-YPAWHYETSA-N 482.581 2.787 0 1 JFAF O=S(=O)(c1ccc2nc(Cn3nc(C(F)(F)F)cc3C3CC3)[nH]c2c1)N1CCOCC1 587116933 CIHDPFJLNKNSDS-UHFFFAOYSA-N 455.462 2.725 0 1 JFAF Cc1nnc2sc(C(=O)NC3CN(c4ccc(S(=O)(=O)C(F)(F)F)cc4)C3)c(N)c2c1C 1772656461 BYWYVYLMHOEEBG-UHFFFAOYSA-N 485.513 2.802 0 1 JFAF CN=c1nc(Nc2ccc(N(CC(=O)O)S(=O)(=O)c3c(C)cc(C)cc3C)cc2)cc[nH]1 1857552075 YZDJTPFRGKWQMJ-UHFFFAOYSA-N 455.540 2.889 0 1 JFAF Cc1ccc(N2CCN(Cc3ccc4c(c3)CN([C@H]3CCC(=O)NC3=O)C4=O)C2=O)cc1Cl 1857643276 IDKCOYRQNGTXHA-FQEVSTJZSA-N 466.925 2.852 0 1 JFAF Cc1cc(CNC(=O)[C@H]2CCC[C@@H](NC(=O)c3nc4ccccc4s3)CN(C)C(=O)C2)no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c1ccnc(CNC(=O)Cc2c(C)ccn(NS(=O)(=O)c3c(C)cccc3Cl)c2=O)c1F 29040416 RYODEAJXTBKVDL-UHFFFAOYSA-N 492.960 2.752 0 1 JFAF CCO/C(O)=C1\C(COCCN2CC(=O)NC2=O)=NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl 29484560 BYQFMNDBBVIZRH-ABDBUPHLSA-N 491.928 2.700 0 1 JFAF COCCn1c(CCCCCCCCCCCCc2noc(=O)n2CCOC)noc1=O 45302880 ADTWTTIXDOSYQK-UHFFFAOYSA-N 454.568 2.965 0 1 JFAF O=C(Cn1c(-c2ccccc2)nc2ccc(OCCCN3CCOCC3)cc2c1=O)NCC1CC1 58583820 VEDIIFYRKAULFT-UHFFFAOYSA-N 476.577 2.691 0 1 JFAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(Cc1ccncc1)[C@@H](C)CO2 95687089 HZZNSJYIQKDLQG-JXQFQVJHSA-N 484.597 2.673 0 1 JFAF COCC(=O)N(C)C[C@@H]1Oc2cc(C3=CCCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C 95701170 UQPZXZQDDGCQEE-HMFYCAOWSA-N 480.627 2.517 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CCC2)Oc2cc(-c3ccncc3)ccc2S1(=O)=O 95701661 GTMJVRUIDSTABA-STSQHVNTSA-N 487.622 2.776 0 1 JFAF CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(-c3ccncc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 95710634 ZZEFBIAVKXEYDQ-FGSXEWAUSA-N 490.626 2.567 0 1 JFAF Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C)O3)cc1 95824046 GJDDCVVUYDCWDJ-AXHZCLLHSA-N 489.638 2.506 0 1 JFAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCc3ccncc3)[C@@H]2N1CCC(F)(F)F 95881834 GMFBTTQFVVUQAX-OBPLTNGCSA-N 490.526 2.551 0 1 JFAF Cc1cccc(NC(=O)[C@@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3C)N(C3CC3)C(=O)[C@H]24)c1 101395028 XQWIAMNITZPBOF-NZEPFWDRSA-N 463.578 2.941 0 1 JFAF CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)[C@@H]1C(=O)OCC(=O)Nc1ccc(NC(C)=O)cc1 103053791 RGAYQALDEQDIIW-PGVNHDJNSA-N 487.509 2.861 0 1 JFAF COc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCCN2CCN(C)CC2)c(OC)c1 104282734 OTDSOTWKIVSGFX-NOZRDPDXSA-N 466.582 2.549 0 1 JFAF CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N[C@@H]4CCCC[C@H]4CO)n3)cc2)CC1 115625714 NRMOSMIHDJDDLR-PZJWPPBQSA-N 462.598 2.710 0 1 JFAF CCOc1ccc(Cc2cc3c(cc2Cl)OCC=CCOC[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@@H]2O)cc1 299811106 BFJWSYSBSKFPOC-RXFVIIJJSA-N 476.953 2.817 0 1 JFAF N=C1N[C@@](c2cc(NC(=O)c3cnc(OC[C@H]4CCOC4)cn3)ccc2F)(C(F)F)[C@H]2C[C@H]2O1 473194958 XWQLHWXUPYZIOB-KHXPOYNKSA-N 477.443 2.687 0 1 JFAF COc1ccccc1N1CC[C@H]2CN(CCCSc3nnc(-c4cnccn4)n3C)C[C@@H]21 653725011 JOHOQMIETZSDOL-PXNSSMCTSA-N 451.600 2.974 0 1 JFAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@]2(CN1CCNCC1)c1cnn(C)c1 963854023 LVWOZJMAPOXZJU-RLWLMLJZSA-N 483.613 2.514 0 1 JFAF CN(Cc1ccccc1)C(=O)[C@@H]1O[C@H](CCN2CCN(c3ccc(F)cc3)CC2)CC[C@H]1O 2356300634 KOAFCTUJJJFBLJ-ISJGIBHGSA-N 455.574 2.905 0 1 JFAF CC(=C[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1)[C@H](O)[C@@H](C)[C@@H](O)CC=CCCC(=O)O 2356875990 ZUNVWLYYRQLPKF-STXFSVCASA-N 451.560 2.530 0 1 JFAF CC(=O)Nc1ccc(S(=O)(=O)N2C(=O)[C@@H](C)[C@H]3[C@@H](C(=O)OCc4ccccc4)CC[C@@H]32)cc1 27519447 HWWZRDPKPGCYRA-JNHSIYEJSA-N 470.547 2.950 0 1 JFAF Cc1cn([C@H]2C=C[C@H](COP(=O)(OCC(F)(F)F)OCC(F)(F)F)O2)c(=O)[nH]c1=O 28225122 ATTNZXDAJMWKIX-NXEZZACHSA-N 468.243 2.581 0 1 JFAF Cn1cc(-c2ccc(C(=O)O)cc2)cc(NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)c1=O 29128755 JOGZBTNLTXACOR-UHFFFAOYSA-N 488.504 2.658 0 1 JFAF COc1ccc2nccc([C@@H](O)CN3CC[C@H](NCc4cnc5c(c4)NC(=O)CS5)[C@@H](F)C3)c2c1 38461852 APOCZZJMKPPBAE-RRPUWOKSSA-N 497.596 2.918 0 1 JFAF COc1cc(Nc2nc(NCc3ccc(S(C)(=O)=O)cc3)n3ccnc3c2C(N)=O)cc(OC)c1 40879013 AVBQIXRIBVZIBA-UHFFFAOYSA-N 496.549 2.605 0 1 JFAF CCCCO[C@@H]1C[C@@H](C(=O)N2CC[C@H](NC(C)=O)C2)N(C(=O)/C=C/c2ccccc2OCC)C1 82199698 YEARXLCHRHDOJU-REZPBFHGSA-N 471.598 2.622 0 1 JFAF O=C(Nc1c2n(c(=O)n(Cc3ccncc3)c1=O)C[C@H](CC1CCCCC1)N2)c1ccncc1 82212104 JIAWPRZOONSQAL-FQEVSTJZSA-N 460.538 2.865 0 1 JFAF NC(=O)CCC1CCN(c2nc(-c3cc(F)c(Cl)cc3F)nc3c2CS(=O)(=O)C3)CC1 95579036 MKDDERDXWHQKGP-UHFFFAOYSA-N 470.929 2.986 0 1 JFAF O=C(Nc1cc(F)ccc1F)N[C@@H]1CC[C@@H](CC(=O)N2CCc3ccccc3C2)O[C@H]1CO 95677753 BOSRLBMZBBTOKS-DWLFOUALSA-N 459.493 2.970 0 1 JFAF CCCNC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)C1CC1)C[C@H](C)[C@@H](OC)CN(C)C2=O 95679503 XUURLFLPAVFSEL-JKSBSHDWSA-N 474.602 2.961 0 1 JFAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(S(=O)(=O)c1ccccc1)CC31CCN(C)CC1 95865750 GGSVKEUFEMRVDR-QFIPXVFZSA-N 469.607 2.888 0 1 JFAF O=C(NC1[C@H]2CC3C[C@H]1CC(O)(C3)C2)c1cnc(NC2CCS(=O)(=O)CC2)nc1C1CCCC1 101585323 BIIUTJISTLJLED-IPUQRSMBSA-N 488.654 2.793 0 1 JFAF CS(=O)(=O)Oc1ccc2nc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)oc2c1 103249995 TZZFYOGWUOWOGF-UHFFFAOYSA-N 454.512 2.598 0 1 JFAF CCNC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1 114056013 HARYKFRZINTOMQ-QHCPKHFHSA-N 467.529 2.981 0 1 JFAF NC(=O)n1cc(NC(=O)N2C[C@@H](N)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc21 148302257 USPCYUSWQGLYPN-UGSOOPFHSA-N 472.908 2.611 0 1 JFAF COC(=O)[C@@]1(O)C(c2ccc(O)cc2)=C(c2ccc(O)cc2)C(=O)N1CC(=O)c1ccc(OC)cc1 238781724 XMHCTCKOMPSCPG-MHZLTWQESA-N 489.480 2.604 0 1 JFAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(F)c(Br)c3[nH]2)[C@H](C)O)cc1 586939521 VOSBYJHPZWYWFI-BJOHPYRUSA-N 458.309 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CC(C)Cn1c(=O)n(-c2cncn2C)c(=O)c2[nH]c(Cc3ccc(Br)cc3)nc21 26144907 NGTJITKYWQGIEX-UHFFFAOYSA-N 457.332 2.618 0 1 JFAF COc1ccccc1-c1ccnc(N[C@@H]2CO[C@@H]3[C@@H](NC(=O)Cc4cccs4)CO[C@H]23)n1 36369204 UKGWQSSHSKMUAH-XHIHJMKYSA-N 452.536 2.519 0 1 JFAF biogenic OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(C4CCCCC4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O 66097796 HEFPDGCKBMYHFH-OSKXVONFSA-N 453.988 2.950 0 1 JFAF COc1cc2nc(NCCCNC(=O)c3ccoc3)nc(NCCCN3CCOCC3)c2cc1OC 82118630 YRLNXKWFYIZTRE-UHFFFAOYSA-N 498.584 2.606 0 1 JFAF CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1Cc1ccccc1 82236109 ISSDBSUNPCECCP-BJKOFHAPSA-N 492.620 2.618 0 1 JFAF O=C(Cc1cccnc1)Nc1cc(Nc2cnccn2)nc(-c2ccnc(N3CCNCC3)c2)c1 84728190 KCXODYAHORFQEU-UHFFFAOYSA-N 467.537 2.663 0 1 JFAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)c1ccccc1)[C@H](C)CO2 95692764 JFYAEFCKASRCBE-XLNZFTOWSA-N 497.592 2.918 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cccc(F)c3)ccc2OC[C@@H](C)NC[C@@H]1C 95693338 FAXXRWNSKSYYIM-WJONJSRFSA-N 479.574 2.720 0 1 JFAF CNC[C@@H]1Oc2ccc(NC(=O)Nc3ccc(F)cc3)cc2CC(=O)N([C@H](C)CO)C[C@@H]1C 95836640 XWWJNUKJYPTBSW-DMPWYTOCSA-N 458.534 2.838 0 1 JFAF O=C(NC1CCCC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@@H]1N2Cc1cocn1 95880377 JMGDPPBJLXORGF-VGCGRUFVSA-N 492.551 2.865 0 1 JFAF CCNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Nc4c(C)noc4C)cc3C(=O)N2C)O1 95888134 IMYHLWJJVLECKD-QRFRQXIXSA-N 485.541 2.842 0 1 JFAF C[C@@H](N1CCc2nc(-c3cncnc3)sc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 169344422 RWSAVVPNAOULTL-JLCFBVMHSA-N 469.521 2.804 0 1 JFAF CCCCNC(=O)[C@@H](C)C[C@H](O)[C@@H](N)CC(C)(C)CC(=O)N1C[C@@H](C(=O)OC)Cc2ccccc21 169353024 VROPGBJWKDHPPG-ROQCDXFCSA-N 489.657 2.802 0 1 JFAF Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@@H](O)C[C@@H](F)C1 169699323 NDXVHHZIFSDYSH-GHMZBOCLSA-N 466.489 2.956 0 1 JFAF Cc1ccc(C(=O)N2CCOC[C@H]2Cc2cc(-n3nccn3)ccc2F)c(-n2nccn2)c1C 205664892 XOKDIMBLNFVNEH-HXUWFJFHSA-N 461.501 2.688 0 1 JFAF COc1ccc(C(=O)O[C@@H]2C[C@](C)(O)CC(=O)[C@]3(C)[C@@H](OC(C)=O)C[C@](O)(C(C)C)[C@@H]23)cc1 238739114 LUQKSULNNAXJGH-SZFHJMJWSA-N 462.539 2.680 0 1 JFAF CN(C)S(=O)(=O)CCc1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 586931708 JYEDFZFNWRFTQU-UHFFFAOYSA-N 476.502 2.816 0 1 JFAF CC(C)(C)c1ccc2nc(C3CCN(C(=O)NC4CCN(S(C)(=O)=O)CC4)CC3)[nH]c2n1 586955727 LORZILGIDNGPIA-UHFFFAOYSA-N 462.620 2.568 0 1 JFAF COC(=O)C(=O)C[C@]1(c2cn(C)nc2C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587342882 QGIRBONZSABEOI-XUZZJYLKSA-N 452.438 2.960 0 1 JFAF CCOC(=O)[C@@H]1C[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)[C@H](C(=O)OCC)CC1=O 587599552 XUYXVLQJDHJQRG-ULTPTUEQSA-N 468.458 2.814 0 1 JFAF COc1ccc([C@H]2c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1COc1ccc(F)cc1 963224396 RZLBCWPPABIXRD-HFMPRLQTSA-N 476.508 2.984 0 1 JFAF CC(C)(O)[C@@H]1O[C@@H]2CC[C@]3(C)[C@H](CC[C@@H]4Cc5c([nH]c6ccccc56)[C@@]43C)[C@]2(O)[C@H](O)[C@H]1O 2356414600 LQDPZVYIZKOAPV-UJRFEFIXSA-N 455.595 2.799 0 1 JFAF C[C@@H]1CC=C[C@@H]2C(=O)[C@H](C)[C@H](C)[C@@H]3[C@H](Cc4ccccc4)NC(=O)[C@]23[C@H](O)C=C[C@](C)(O)C1=O 2356731831 FAWYVFPVBYQAHD-GVIBBCHMSA-N 465.590 2.634 0 1 JFAF CC(=O)O[C@@H]1C[C@@]2(C)C=C[C@H](O)[C@@]34[C@H](O)CCC(C)(C)[C@@]13C=CO[C@@]24CCC1=CC(=O)OC1 2356780249 QHJDEXCKWQKZKV-QMIREVTPSA-N 458.551 2.959 0 1 JFAF Cc1cccc(NC(=O)[C@@H](NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c2ccccc2)n1 4034929 YEBLOOMLLXVGIC-QFIPXVFZSA-N 450.520 2.933 0 3 JFAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccn2)Oc2ncc(Br)cc2C1=O 61921800 OEDWSIANLFRGQV-ZRGWGRIASA-N 463.376 2.591 0 3 JFAF COc1cc(-c2cc3c([nH]2)c(=O)n(C)c(=O)n3C)ccc1OCC(=O)NCc1ccc(Cl)cc1 13678883 VPARIMNKTUNOJB-UHFFFAOYSA-N 482.924 2.590 0 1 JFAF Cc1oc2nc1C(=O)N[C@H](C)c1nc(cs1)C(=O)N[C@H](C)c1nc(cs1)C(=O)N[C@H]2C 14721464 VSHFFGIAFGCZHA-DJLDLDEBSA-N 460.541 2.682 0 1 JFAF biogenic,in-vitro COCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2cc(OC)c(OC)c(OC)c2)C1=O 16042857 WXCIUMYJFAOKBG-NBGIEHNGSA-N 493.560 2.915 0 1 JFAF biogenic CCC/N=c1\c(O)c(O)\c1=N/[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O 26000088 BWTTWZCBYFXNPJ-RGSASCSGSA-N 491.331 2.835 0 1 JFAF CN(NS(=O)(=O)c1ccc(Br)cc1)S(=O)(=O)c1ccc(Br)cc1 26269994 BOTRRRVDROEIEP-UHFFFAOYSA-N 484.191 2.726 0 1 JFAF O=C1NC(=O)C(CSCc2ccc(C(=O)O)cc2)(CSCc2ccc(C(=O)O)cc2)N1 27106049 CICLKBGCADKABE-UHFFFAOYSA-N 460.533 2.828 0 1 JFAF COc1c(Cl)cccc1N1CCN(CCn2cnc3sc4c(c3c2=O)CCN(C)C4)CC1 28530241 NSXHCXUYOMDHEJ-UHFFFAOYSA-N 474.030 2.930 0 1 JFAF O=C(O)CN1CN(Cc2ccc(Br)cc2F)S(=O)(=O)c2cc(Cl)cnc21 71318359 CLUFACOKJZEKOX-UHFFFAOYSA-N 464.700 2.690 0 1 JFAF Cc1ccccc1S(=O)(=O)N[C@H]1CC[C@H](CCn2cc(-c3ccc(F)cc3)nn2)O[C@H]1CO 95676518 KDMIEVSCRLGCNO-URVUXULASA-N 474.558 2.670 0 1 JFAF CCC(=O)N(C)C[C@H]1Oc2cc(-c3ccccc3OC)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 95709207 YOZXXSDCLYOUBN-IEGUWTFLSA-N 490.622 2.999 0 1 JFAF CC(=O)N(C)C[C@H]1Oc2cc(-c3ccc(F)cc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C 95726072 AWYDSBKYHRKIPX-PONJGIIJSA-N 464.559 2.740 0 1 JFAF CCN1[C@@H]2c3ccc(-c4ccc(F)cc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)Nc1nccs1 95881196 UVCDBNCIYUEHMB-IJXRJRJASA-N 454.527 2.733 0 1 JFAF CN(C)C(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4ccc(F)cc4)cc3C(=O)N2C)O1 95892707 VIDGDBZXEWMIQL-VCOUNFBDSA-N 469.513 2.937 0 1 JFAF O=C1[C@@H]2[C@H](C(=O)N1CCN1CCOCC1)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 101973910 MQWCUVARLSFXKE-QYOFDKIESA-N 483.006 2.765 0 1 JFAF O=C1CN(C(=O)N2C[C@H](c3ccc(C(F)(F)F)cc3)C[C@@H](NC(=O)c3ccccc3)C2)CCN1 114341440 UAUTWCDATBSBAX-UYAOXDASSA-N 474.483 2.845 0 1 JFAF Cn1ncc(NC(=O)c2csc(-n3ncc4ccccc43)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1 221393405 QJRGGSFIPFUYKN-LBTNJELSSA-N 455.519 2.985 0 1 JFAF O=S(=O)(CC(F)(F)F)N[C@H]1CC[C@H](CCN2CCN(c3cccc4c3OCO4)CC2)CC1 261095792 FIQUQIIUSBAECI-QAQDUYKDSA-N 477.549 2.968 0 1 JFAF CCN(C)C(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N4CCOCC4)n3)C2)cc1 261132138 LJYGSSJXNBJFSZ-GHTZIAJQSA-N 454.575 2.693 0 1 JFAF CCCOC(=O)[C@H](C)N[P@](=O)(OC[C@H]1C=C[C@@H](n2cc(C)c(O)nc2=O)O1)Oc1ccccc1 299804540 ARNBBFYDHDUDRV-ZMXOFMEESA-N 493.453 2.846 0 1 JFAF CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1 586937589 QOMGEAWAZCBPDH-KRWDZBQOSA-N 468.626 2.586 0 1 JFAF C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1 586939414 OEZYAABQEIOPNV-ZETCQYMHSA-N 468.255 2.997 0 1 JFAF O=C(CNC(=O)OCc1ccccc1)NCc1nc2ccc(I)cc2[nH]1 587227571 OLUAAENLWWDTDI-UHFFFAOYSA-N 464.263 2.710 0 1 JFAF Cc1ccc([C@@]2(c3cc(F)c(F)c(F)c3)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)nc1 963201987 HDJBOXMDPSAHJG-XFAGBWLFSA-N 467.451 2.580 0 1 JFAF COc1ccccc1-n1c(O)nc2c(C(N)=O)nc(-c3ccc(I)cc3)nc21 1857563777 QTBQXCAICPWGMH-UHFFFAOYSA-N 487.257 2.900 0 1 JFAF CN(C)c1ccc(N2C(=S)N(Cc3cn(C)c4ccccc34)[C@@H]3[C@H]4OC(=O)[C@@H](C[C@H]4O)[C@H]32)cc1 2356318748 UMHXINWSQUSSRB-QJRASEFVSA-N 476.602 2.895 0 1 JFAF CC(C)C1=C2N=C3OC=CC=C[C@@]34OC[C@H]3O[C@@]4(OC3(C)C)N2[C@H](Cc2ccccc2)C(=O)N1 2356631122 PZRCCRWGGJKTKC-QLQXKZEOSA-N 463.534 2.984 0 1 JFAF N[C@H](CS[C@](Cn1cncn1)(c1ccc(F)cc1)[C@H](O)c1ccccc1Cl)C(=O)O 2356827318 HPPQENYNPCPJDE-QWFCFKBJSA-N 450.923 2.845 0 1 JFAF CCCCN1[C](N)C(C(=O)NCCc2ccc(OC)c(OC)c2)=Cc2c1nc1ccccn1c2=O 2356868006 JJTODQHLMXDPOE-UHFFFAOYSA-N 476.557 2.522 0 1 JFAF CN1CCN(C(=O)C2=C[C@@H](c3ccc4c(c3)OCO4)C[C@@H](OCc3ccc(CO)cc3)O2)CC1 13656877 YVHNZEVQEZCTSX-BWKNWUBXSA-N 466.534 2.612 0 3 JFAF N=C(N)Nc1ccc(CNC(=O)CN2C(=O)c3ccccc3[C@@H](CC(=O)O)c3ccccc32)cc1 13437666 DWAUJQMOGDEILK-OAQYLSRUSA-N 471.517 2.875 0 1 JFAF CCCn1c(=O)c2[nH]c(-c3cnn(Cc4nc(-c5ccc(C)cc5)no4)c3)nc2n(CCC)c1=O 28564205 RLXWTYPPMJNURK-UHFFFAOYSA-N 474.525 2.977 0 1 JFAF CC(C)C[C@H](NC(=O)[C@@H](CC(C)C)N[P@](=O)(O)CNC(=O)OCc1ccccc1)C(=O)O 29342367 ASUDVBNLLSQCDJ-MSOLQXFVSA-N 471.491 2.676 0 1 JFAF CSc1cccc(NC(=O)N[C@@H]2CCN3C(=O)[C@@H](Cc4ccc(F)cc4)NC(=O)[C@H]3C2)c1 36355928 BGEWLTHMAXHTBX-MISYRCLQSA-N 456.543 2.770 0 1 JFAF biogenic CC(C)[C@@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)NCCCN1CCN(C)CC1 82082326 WWOVCIRALVBICG-HXUWFJFHSA-N 478.062 2.972 0 1 JFAF O=C(Nc1ccccc1)[C@H]1O[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5 84634098 YYNRSCGPLWDLNI-SXYWCRSPSA-N 474.557 2.733 0 1 JFAF C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(OCc2ccc(S(C)(=O)=O)cc2)cn1 84690561 LMLPLWPZYOTASZ-INIZCTEOSA-N 462.572 2.905 0 1 JFAF Cc1c(N[C@H]2CCCNC2)nc2ccnn2c1Nc1ccc(OCCN2CCOCC2)cc1 95553201 LYSVMDJSAMSOKD-FQEVSTJZSA-N 451.575 2.656 0 1 JFAF C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c1ccc(C)cc1)O2 95727686 GDSPRGLSTNHLRG-QMCLCCBWSA-N 487.622 2.964 0 1 JFAF Cc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)C)[C@H](C)CN([C@H](C)CO)C3=O)cc1 95833992 DSAPYWQXEDGNLO-JBYIUTFZSA-N 475.611 2.578 0 1 JFAF COc1ccc(NC(=O)Nc2ccc3c(c2)[C@H]2C[C@@H](CC(=O)N(C)C)O[C@@H](CO)[C@H]2O3)cc1 95900383 RNEATWJSKJKSLU-FTJYFCJYSA-N 455.511 2.812 0 1 JFAF C[C@@H]1CCC=C2C[C@@H]3OC(=O)[C@H](CN4CCN(Cc5ccc6c(c5)OCO6)CC4)[C@@H]3[C@H](O)[C@@]21C 504735936 OSFUKEIVCIPOJC-LOWHGRGFSA-N 468.594 2.818 0 1 JFAF biogenic O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3c(Cl)ncnc3[nH]2)c1 586944067 PCTZBNLJJPAUHT-UHFFFAOYSA-N 469.354 2.618 0 1 JFAF O=C(c1ccc2nc(-c3cccnc3NCc3ccccc3)[nH]c2c1)N1CCN(CCO)CC1 587230719 XXHAAVSZWMJEKU-UHFFFAOYSA-N 456.550 2.987 0 1 JFAF C[C@]1(c2cccc(S(=O)(=O)NCC(=O)O)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587609418 VQWGIXMFQVLYGG-NZQKXSOJSA-N 469.471 2.632 0 1 JFAF COC(=O)[C@]1(CC(=O)c2cc(C)on2)c2cc(OC)c(OC)cc2CCN1C(=O)c1ccccc1N 963140951 IYEIJAZGIFCDLE-SANMLTNESA-N 493.516 2.922 0 1 JFAF COc1c2c(c(C)c3c1[C@H](O)[C@@H]1[C@](C)(C[C@H](O)[C@@]45O[C@@](OC)(CC[C@]14C)OC5(C)C)O3)COC2=O 2356550256 RWUXVAPZLXXYCR-IBEOXXGXSA-N 490.549 2.904 0 1 JFAF CC=C1CN2[C@@H](CO)C[C@@]34C(=Nc5ccccc53)[C@@]2(C)C[C@@]1(C)[C@@]4(COC(C)=O)C(=O)OC 2356713340 FZRGCLFEXHCUSV-YFEKXNTLSA-N 452.551 2.928 0 1 JFAF CN1[C@H]2CCN(Cc3cn(C)c4ccccc34)[C@@H]2C(=O)NC[C@H]1CCC(=O)NCc1ccccc1 2356868291 WZZKVQKCGCOZLN-PWMMPXSUSA-N 473.621 2.648 0 1 JFAF CCC(=O)N1c2ccc(S(=O)(=O)CCC(=O)NCc3ccc4c(c3)OCO4)cc2C[C@@H]1C 4034695 QLFRFISDVZCQTD-HNNXBMFYSA-N 458.536 2.583 0 3 JFAF CCc1nc2ccc(C(=O)Nc3cccc(NS(C)(=O)=O)c3)cn2c1N(CC)CCOC 61904631 NQTCCYYPAYWCAB-UHFFFAOYSA-N 459.572 2.993 0 3 JFAF CC(C)(C)OC(=O)N1CCC(NC(=O)c2[nH]cnc2C(=O)N2CCN(c3ccccc3)CC2)CC1 61949666 ATZRVPOZYLSEAN-UHFFFAOYSA-N 482.585 2.501 0 3 JFAF COc1ccc(C(=O)N2CCC[C@@H]2C(=O)N2CCC[C@@H]2C(=O)NCc2ccccc2)cc1F 198921984 IEDTZEQUZKHHQO-NHCUHLMSSA-N 453.514 2.746 0 3 JFAF COc1cccc(Cn2c(=O)c(-c3ccc(Cl)cc3)nc3cnc(N4CCNCC4)nc32)c1 4238633 KHYYVRIEKYBOIM-UHFFFAOYSA-N 462.941 2.973 0 1 JFAF Cc1noc(-c2ccccc2)c1CN1C(=O)C[C@]2(C1=O)C(=O)N(CC(=O)O)c1ccc(Cl)cc12 14976787 LXGNNQDDJMZRPP-XMMPIXPASA-N 479.876 2.932 0 1 JFAF CN1C(=O)[C@]23C[C@@H]4C(C)(C)[C@]5(C[C@@]41CN2CC[C@@]3(C)O)C(=O)Nc1c5ccc2c1OC=CC(C)(C)O2 27639818 UVZZDDLIOJPDKX-GLVOWNQKSA-N 493.604 2.796 0 1 JFAF CC(C)(C)OC(=O)NCCc1nc(I)[nH]c1I 32288212 ARKCYDUIIHNCAQ-UHFFFAOYSA-N 463.057 2.686 0 1 JFAF COc1cc(Cc2cnc(N)nc2N)cc(OCCCC[C@@H]2SC(=O)NC2=O)c1Br 45303128 ZRBZASDHCHPXSA-AWEZNQCLSA-N 496.387 2.904 0 1 JFAF OC[C@H]1O[C@H](n2cnc3c(NCc4cccc5ccccc45)nc(Nc4ccccc4)nc32)[C@H](O)[C@@H]1O 49068610 PXTIVLXQVGMUJD-DNRBGDKYSA-N 498.543 2.947 0 1 JFAF COC(=O)[C@@H]1C(=O)[C@H](C(=O)OC)[C@H](c2ccccn2)N(Cc2ccccc2)[C@@H]1c1ccccn1 52637193 QPNUFISNMPNHKP-ZCQNZVIGSA-N 459.502 2.922 0 1 JFAF CCOC(=O)CN1CCN(c2nc(NCCCOC(C)C)c3cc(OC)c(OC)cc3n2)CC1 82128922 NXBQNMHKOXRXOR-UHFFFAOYSA-N 475.590 2.559 0 1 JFAF CCCCNc1ncc(C(=O)N2CCN(C(C)=O)CC2)c(-c2cc(OC)c(OC)c(OC)c2)n1 82144041 QWTUGBUXONRIJG-UHFFFAOYSA-N 471.558 2.686 0 1 JFAF C[C@H]1COCCN1c1nc(-c2ccc(Nc3nccc(=O)[nH]3)cc2)nc2c1CCN(c1ncccn1)C2 95586129 XOVPWJKTKOAVEP-KRWDZBQOSA-N 497.563 2.548 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(C(=O)c2cccnc2)C[C@H]1C 95687156 BUDGJBXNWXPDGZ-SAHWJRBASA-N 468.554 2.686 0 1 JFAF COc1ccccc1-c1cn(CC[C@H]2CC[C@H](NC(=O)c3ccccc3F)[C@H](CO)O2)nn1 95907630 ZFCRAKMHSLFHGS-CGYQNGNCSA-N 454.502 2.821 0 1 JFAF CC[C@H](NC(=O)[C@@H]1C[C@@H]([S@](=O)c2ccccc2)CN1C(C)=O)C(=O)c1nc2ccccc2o1 96908152 FMIPKEZMSCSWCE-WIOPOAKKSA-N 467.547 2.703 0 1 JFAF O=C(Nc1nc2cc(Cl)cc(CN3CCOCC3)c2[nH]1)c1ccc2cc3n(c2n1)CCCNC3=O 117709711 XDFUUIPECUWQQZ-UHFFFAOYSA-N 493.955 2.784 0 1 JFAF CC(C)c1cc(Cl)c(I)cc1Oc1cnc(NC(CO)CO)nc1N 139232321 SLFZPPMDQIQXGW-UHFFFAOYSA-N 478.718 2.998 0 1 JFAF C/C=C(/C)C(=O)O[C@@H]1/C(C)=C/[C@@]23O[C@@]2(C[C@@H](C)[C@H]3O)C(=O)[C@H](C)[C@H](O)[C@@H]2[C@H]([C@H]1OC)C2(C)C 169332393 BIIDYFNATFTPQL-SYPVMEJDSA-N 462.583 2.586 0 1 JFAF CN1C[C@@]2(CCN(C(=O)c3nn4c(C(F)(F)F)cc(C5CC5)cc4c3Cl)C[C@@H]2O)OC1=O 169346694 YIRQFYFKDXBHEL-IFXJQAMLSA-N 472.851 2.912 0 1 JFAF NC[C@H](c1ccc(C(F)(F)F)cc1)N1CCN(c2ncnc(N)c2OCC(F)(F)F)CC1 218687404 DTRSWGDSVFJRDN-CQSZACIVSA-N 464.414 2.841 0 1 JFAF CCC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1ccc(N)nc1 220877912 BSJOHMALVPGZIA-HNNXBMFYSA-N 476.932 2.796 0 1 JFAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H](C)[C@H](O)c2ccccc2)N(C(=O)CN(C)C(=O)c2ccccc2)C1 299884114 SNJPFSFFOLUQQH-DWVBLMAMSA-N 495.620 2.783 0 1 JFAF CCN(CC)[N+](=O)NOCOC(=O)/C(=C/c1ccc(S(C)(=O)=O)cc1)c1ccc(F)cc1 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OC[C@@H](O)[C@H](O)[C@@H](O)c1nn(-c2ccc(Cl)cc2)c2nc3cc(Cl)c(Cl)cc3nc12 5892615 AVORHLCCZHJPOW-JLSDUUJJSA-N 469.712 2.676 0 1 JFAF COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1 16036659 LGMGLBCCVFFSHU-JPYJTQIMSA-N 483.590 2.778 0 1 JFAF biogenic COc1ccc2c(c1)CO[P@](=O)(OC[C@@H]1C[C@H](F)[C@H](n3cnc4c(N)ncnc43)O1)O2 32017126 FZNHHDUYEVPCCQ-YSZVSBTKSA-N 451.351 2.777 0 1 JFAF COc1ccc2c(c1)c(CC(=O)NCCOCCOCCO)c(C)n2C(=O)c1ccc(Cl)cc1 72179541 XLHKFSIRXZXVBF-UHFFFAOYSA-N 488.968 2.984 0 1 JFAF O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCc4ccccn4)c3)c2s1 73385966 IGZSZKKVFOSODP-NRFANRHFSA-N 450.564 2.846 0 1 JFAF CN(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O)C(=O)c1ccccc1 82213180 DOZXITAMJOLKFX-LIONHTAISA-N 499.652 2.745 0 1 JFAF CCCCNC(=O)[C@@H]1C[C@@H](OCc2cccc(OC)c2)CN1C(=O)CN(C)C(=O)c1ccccc1 82214294 WNJFGNLQIPIVGP-RPWUZVMVSA-N 481.593 2.870 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(C(=O)c2ccncc2)C[C@@H]1C 95687984 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Cc1nocc1C(=O)N[C@@H](C)c1ccc(O[C@H]2CCN(c3ccnc(N4CCOCC4)n3)C2)cc1 261088258 CYSYMSZGRXELKD-UWJYYQICSA-N 478.553 2.758 0 1 JFAF CO[C@H]1CCN(c2c(NC(=O)c3nc(-c4cc(F)ccc4F)sc3N)cnn2C)CC[C@H]1N 261151024 OYGVUCTUTSCSJV-ZBFHGGJFSA-N 477.541 2.599 0 1 JFAF C[C@@H](F)Cc1noc(CN2CCC(O[C@H]3CC[C@H](Oc4cnc(S(C)(=O)=O)cn4)CC3)CC2)n1 473097794 CHMDBLHAMULVBN-BRWVUGGUSA-N 497.593 2.535 0 1 JFAF COC(=O)[C@@H]1N(C)S(=O)(=O)c2ccsc2[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587847036 VZFVJHLTVJLSRR-AHRODOEDSA-N 489.388 2.603 0 1 JFAF CNS(=O)(=O)c1cccc([C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2N)c1 963150633 WGZPBYVOCDYIPH-XMMPIXPASA-N 481.574 2.982 0 1 JFAF CN(C(=O)Cc1ccccc1)[C@@H]1CC[C@@]2(O)[C@H]3[C@@H](O)c4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 1772641735 PTFZVDDEUGGWBI-BDLDEMMCSA-N 490.600 2.517 0 1 JFAF COc1cc([C@@H]2Oc3cc([C@@H]4Oc5cc(O)cc(O)c5O[C@@H]4O)ccc3O[C@@H]2CO)ccc1O 2356756113 UNYFYQREXIRIKW-VCHRRKICSA-N 470.430 2.516 0 1 JFAF COC(=O)c1cn([C@@H]2CO[C@H]3[C@H]2OC[C@H]3OC(=O)Nc2ccc(Oc3ccccc3)cc2)nn1 2356858490 TUIMLOZGSLVESN-MXEMCNAFSA-N 466.450 2.813 0 1 JFAF COC(=O)[C@]12CCCCC=C1N(Cc1ccco1)C(=O)[C@H](CC(=O)NCCCN1CCCC1=O)C2 95600739 DNVBSNGHEKYUBQ-BCHFMIIMSA-N 485.581 2.764 0 3 JFAF CN(CCO)C(=O)CCCOc1ccccc1CNC[C@@H](O)c1cc(Br)cs1 14967007 VJSGXEKYDDISET-QGZVFWFLSA-N 471.417 2.944 0 1 JFAF CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)Cc1ccccc1 26189064 KVLWFSOJPVIVED-PFBJBMPXSA-N 499.611 2.577 0 1 JFAF COc1cccc(-c2cc3c(c(=O)o2)C(=O)[C@@H]2[C@@]4(C)CC[C@H](O)[C@@](C)(CO)[C@H]4C[C@H](O)[C@@]2(C)O3)c1 40554843 MOTFHVTUJOZZAG-VUZIXDGUSA-N 484.545 2.806 0 1 JFAF CN(CC(=O)N1CCN(c2ccncc2)CC1)C(=O)c1nc2ccccc2n1Cc1ccccc1 40952463 IGIPWYYCYCUTSL-UHFFFAOYSA-N 468.561 2.900 0 1 JFAF CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1C 82235841 JCLNUXQOCUIVSA-ZRCGQRJVSA-N 472.630 2.811 0 1 JFAF CCCNC(=O)N(C)C[C@@H]1Oc2cc(-c3ccncc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C 95709178 LNJQWCKPGLHYSE-HMFYCAOWSA-N 490.626 2.569 0 1 JFAF COc1ccccc1CNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccccc2)O1 95884964 KHVVARGQEBVRBN-HOUBMWHVSA-N 483.565 2.543 0 1 JFAF CN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NCc3ccc(Cl)cc3)O[C@H](CO)[C@@H]1O2 95900212 JQYAUOPJHODSNH-FZIATNMDSA-N 487.984 2.541 0 1 JFAF CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2ccccc2[C@H]1C(=O)Nc1c(C)cccc1F)C(C)C 144998516 DSXLSZKLOAGXRS-BUKVSMQUSA-N 454.546 2.905 0 1 JFAF Cc1ccc(-n2nc(C3CN(Cc4cnccn4)C3)cc2NC(=O)c2cnn3cccnc23)cc1 145898614 YUDGTZHEDJYRTK-UHFFFAOYSA-N 465.521 2.865 0 1 JFAF O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(nnc2C(F)(F)F)C1 168336692 YKRHDVRJUDSJQC-UHFFFAOYSA-N 472.402 2.919 0 1 JFAF COc1ccccc1N1CCN([C@@H](C)CN2C(=O)N[C@H]3c4ccccc4S[C@H]3C2=O)CC1 195098031 ZSFSLJPKAANIKP-WQTXXOFMSA-N 452.580 2.973 0 1 JFAF COc1ccc(CNc2nc(N3C[C@H]4C[C@@H]4C3)ncc2C(=O)NCC2CCNCC2)cc1Cl 211310701 MNEFEOJKLYSCJF-QZTJIDSGSA-N 471.005 2.936 0 1 JFAF O=C1[C@H]2[C@H]3CC[C@H]([C@H]2C(=O)N1CCCCN1CCN(c2nccnc2Cl)CC1)[C@@H]1CC[C@@H]31 253669597 GNVHTRWGQROSFM-JWLCQNFESA-N 458.006 2.699 0 1 JFAF C[C@@H](Nc1ccc(Cl)cc1)c1cc(C(=O)NCCN(C)C)cn2c(=O)cc(N3CCOCC3)nc12 299835864 YXYLJVDEKYPHBA-QGZVFWFLSA-N 499.015 2.649 0 1 JFAF CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc([C@H](N)N=O)cc3[nH]2)C(C)C)cc1 586933352 PTSUMBXUQBBMGV-WOJBJXKFSA-N 458.544 2.598 0 1 JFAF CS(=O)(=O)C[C@]1(c2ccc(S(C)(=O)=O)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587605632 DKRLNXBNOOKRCU-NFBKMPQASA-N 488.539 2.697 0 1 JFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc2)N1 587839757 IHFZNBQAXMITBI-BBATYDOGSA-N 491.404 2.937 0 1 JFAF CN1Cc2c(C3=CCN(CC(=O)N4CC(CO)C4)CC3)[nH]c3ncc(F)c(c23)-c2cc(F)ccc21 1772623143 SBTSKCTUCNRHFQ-UHFFFAOYSA-N 479.531 2.998 0 1 JFAF Nc1ncc(-c2ncccc2OC(F)(F)F)nc1C(=O)Nc1ncccc1N1CC[C@H](N)[C@@H](F)C1 1772633713 SUKUYCBPKLCSMU-RYUDHWBXSA-N 492.437 2.542 0 1 JFAF CCOc1ccccc1N1CCN(C[C@H](O)COc2cc3c(cc2OC)CO[C@H](C)C3=O)CC1 1857621433 SWOUTBBDHGUMQN-QUCCMNQESA-N 470.566 2.757 0 1 JFAF COCCOc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)NC(=N)CO[C@H]3C(F)(F)F)c2)cn1 1857634408 AANLQBIDWIHDGD-RTBURBONSA-N 471.411 2.636 0 1 JFAF CC1(C)C[C@]2(CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)C(CO)(CO)[C@@H]5CC[C@@]43C)[C@@H]2O)CC1=O 2356652333 XDQIJWKEEFHDSL-CMLSTEGQSA-N 490.681 2.988 0 1 JFAF CC(=O)N1CCC(N[C@@H]2C[C@H](O)[C@@H](CO)[C@H]2Cc2ccnc(-c3cccc(C(F)(F)F)c3)n2)CC1 2356660379 DQVZBVZTQBKFAC-ACESQOTJSA-N 492.542 2.663 0 1 JFAF CCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4cncs4)cc3C(=O)N2C)O1 169304170 LZNBJJJUMJRKJW-HHXXYDBFSA-N 472.567 2.692 0 3 JFAF COc1cccc(CCNC(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2cnccn2)c1OC 788692 NXJSVNWRLHQMFO-GMAHTHKFSA-N 490.560 2.653 0 1 JFAF COc1cc(Cc2cnc(N)nc2N)cc(OCCC[C@@H](CCC(=O)O)C(=O)O)c1Br 2046955 SZAVCZNFKJSWRN-LBPRGKRZSA-N 497.346 2.728 0 1 JFAF in-vivo O=C1CN(S(=O)(=O)c2cc3ccc(Cl)nc3s2)CCN1Cc1cc2cnccc2[nH]1 13493288 BMWPEMIDDMRFQL-UHFFFAOYSA-N 461.956 2.859 0 1 JFAF CCN(Cc1ccc2nc(N)cc(OC)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 13726108 CFOUPFQGKCCMHG-FQEVSTJZSA-N 480.521 2.900 0 1 JFAF COc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H](C2)c2c(NC(=O)c4ccccc4)ccc(=O)n2C3)cc1 25434857 PIJLBEFLRZGZDP-MJGOQNOKSA-N 479.558 2.917 0 1 JFAF biogenic CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OCCCn4ccnc4)ccc3nc2-1 53298752 VXUFAQGABDOGAD-SANMLTNESA-N 472.501 2.745 0 1 JFAF CCC(=O)N(C)C[C@@H]1Oc2cc(-c3ccccc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C 95714989 XVBZBBMBBLECEQ-HMFYCAOWSA-N 460.596 2.991 0 1 JFAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccc3c(c2)OCO3)O1)Nc1ccccc1 95884867 PVDCPHLDQGDDDC-BLRYILKCSA-N 454.523 2.553 0 1 JFAF CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)Cn2c(=O)sc3cc(Cl)ccc32)CC1 101500634 BEJIGIVTCFKWJM-OTVXOJSOSA-N 460.021 2.719 0 1 JFAF CC(C)CN(Cc1ccccc1)S(=O)(=O)c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1F 145398492 UXIVGGYEQLQNEB-UHFFFAOYSA-N 483.631 2.754 0 1 JFAF NC(=O)c1cn(CC(=O)N2[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@H]3C[C@H]32)c2ccccc12 148133347 VZWYQHIPVCBJCQ-XMCHAPAWSA-N 468.916 2.839 0 1 JFAF COc1ccccc1Cn1cc(C(=O)NCCCCN2CCc3cc(OC)c(OC)cc3C2)nn1 169341127 OYHKFXKUECXNFH-UHFFFAOYSA-N 479.581 2.921 0 1 JFAF COc1cc(OC)nc(OCCn2cc(NC(=O)c3ncoc3-c3cccc(N(C)C)c3)cn2)n1 201526085 KOYFXDSZHUOLMB-UHFFFAOYSA-N 479.497 2.743 0 1 JFAF CCOC(=O)c1cc(F)cc(Nc2cc(NCC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)c1 205035889 LTHNDYXDEKHMOS-IDUWFGFVSA-N 479.472 2.791 0 1 JFAF COC(=C[C@H](/C=C/C=C(\OC)C(=O)O)[C@H](C=C(OC)OC)/C=C/C=C(\OC)C(=O)O)OC 238757227 LVNCRDSEESDLJQ-VCKWGWAUSA-N 454.472 2.829 0 1 JFAF CO[C@@H]1COCC[C@@H]1N[C@@H]1C[C@@H]2OCC[C@]2(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)C1 261137760 MLOPFENXOCOACM-YBNCXLCVSA-N 468.516 2.921 0 1 JFAF COC(=O)[C@@H]1CN(Cc2ccccn2)C(=O)[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587342307 DGIIFTLGNDZHGI-YBXDKENTSA-N 476.460 2.856 0 1 JFAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2cnc(C3CC3)cn2)C[C@H]1c1ccccc1F 1772641333 SJPMLKGPTMFPNP-NRFANRHFSA-N 458.559 2.708 0 1 JFAF Cc1cc(-c2cnc(N)c(-c3ccc4c(c3)C3(CC3)CNC4=O)n2)ccc1S(=O)(=O)NC1CC1 1857606737 YHSMWOQDSHFHHZ-UHFFFAOYSA-N 475.574 2.917 0 1 JFAF N[C@@H](CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)N1CCCCC1 1857629814 LCAHKGYJMGVWAE-QHCPKHFHSA-N 470.564 2.928 0 1 JFAF O=C(N1CCN(c2ncnc3[nH]ccc23)CC1)C1(c2ccc(Br)cc2)CCNCC1 1857754670 BZOICKIWNCYJCN-UHFFFAOYSA-N 469.387 2.690 0 1 JFAF CC=C(C)C(=O)O[C@H]1C[C@H]2C[C@H](OC(=O)C=C(C)C(=O)OC3C[C@@H]4CC[C@H](C3)N4C)C[C@H]1N2C 2356517277 CNZQGLUNWSBMAN-PPXJBWAWSA-N 474.598 2.757 0 1 JFAF CCCCCC=CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C=CC(=O)O)CCCNC(=O)O 2356844654 NXPIGKRYCMWKAR-TZIWHRDSSA-N 489.569 2.729 0 1 JFAF CC(=O)Nc1ccc(CN2CCN(Cc3ccc4[nH]cc(CCN(C)C)c4c3)S2(=O)=O)cc1 605252 HLROMXIAWNSEJU-UHFFFAOYSA-N 469.611 2.793 0 1 JFAF Cc1cccc2c1NC(=O)[C@@H](C(C)C)N([C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1)C2=O 786764 GCVAHRWIBFSIAL-DNQXCXABSA-N 484.641 2.811 0 1 JFAF COc1ccc(Br)cc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)NCCO 4041273 QUCOBSCBKUIGKU-ICSRJNTNSA-N 462.344 2.724 0 1 JFAF COCCOCc1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O 13641610 USXVSXDTKIDDDT-UHFFFAOYSA-N 479.585 2.618 0 1 JFAF CC(C)Cn1c(Cc2nc3ccccc3[nH]2)nc2ccc(C(=O)N[C@H](CP(=O)(O)O)C(=O)O)cc21 13860275 SLYQXZVIAACVML-GOSISDBHSA-N 499.464 2.520 0 1 JFAF O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O 15957826 IRCQFUHIQSERPP-RPWUZVMVSA-N 496.523 2.767 0 1 JFAF biogenic CCCS(=O)(=O)N1CCC(N(C)C(=O)NC2CCN(c3cc(F)cc(F)c3)CC2)CC1 29126128 ZZSGJRBLEPZHBD-UHFFFAOYSA-N 458.575 2.779 0 1 JFAF C[S@@](=O)c1cccc(-n2c(=O)c(C(=O)NCc3ccc(F)cc3)c(O)c3ncsc32)c1 35010336 JACWPHWAQIMNJZ-HKBQPEDESA-N 457.508 2.959 0 1 JFAF CC(=O)N1CCN(c2nc3c(c(N(C)Cc4cc5ccccc5cn4)n2)CN(C(C)C)C3=O)CC1 43200628 NUCDMFSRNOBIBN-UHFFFAOYSA-N 473.581 2.694 0 1 JFAF COc1ccc2c(c1O)[C@@]13CCN(C)[C@@]14C[C@@H]2O[C@]4(OC)[C@@H](O)[C@@H](OC(=O)/C=C/c1ccccc1)C3 49783799 ZPAQRVPCPJNTSC-YZVVQLETSA-N 493.556 2.920 0 1 JFAF in-vivo C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc4[nH]nc(N)c4c3)nc2n1 59258616 QHIDGQYORMWEQS-GJZGRUSLSA-N 460.542 2.601 0 1 JFAF Cc1cc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N2CCCC[C@H](N(C)C)CC2)c(C)cc1Cl 73164319 SFSKVPACCPQOLH-AZUAARDMSA-N 497.061 2.640 0 1 JFAF CCOc1ccccc1-c1nc(C(=O)N2CCC[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)cs1 82072943 NOAQTZFJSPEVID-SJLPKXTDSA-N 456.568 2.598 0 1 JFAF Cc1c(Cl)cccc1Cn1c(SCC(=O)O)nc(=O)c2sc(N3CCOCC3)nc21 84731751 BAFZKCJTJOBLQE-UHFFFAOYSA-N 466.972 2.876 0 1 JFAF Cc1cccc(N2CCN(C(=O)[C@@H]3CCCN(C4CCN(C(=O)NC(C)(C)C)CC4)C3)CC2)n1 89454767 FLTCTBLEAPHJHW-OAQYLSRUSA-N 470.662 2.723 0 1 JFAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)Nc1ccccc1F)CC31CN(C(C)=O)C1 95865412 TWJGMWRDDSMEIQ-HXUWFJFHSA-N 452.486 2.997 0 1 JFAF CCCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4cc(C)on4)cc3C(=O)N2C)O1 95888262 ULPXGSJQSXNHSY-OZOXKJRCSA-N 470.526 2.532 0 1 JFAF O=C(C[C@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@H](CO)O1)NCCc1ccccc1 95899637 JHSARQROYMKJCO-WFHOOFKDSA-N 494.588 2.795 0 1 JFAF O=C(C[C@H]1CC[C@@H](NC(=O)Nc2ccc3c(c2)OCO3)[C@@H](CO)O1)NCc1ccc(Cl)cc1 95905829 LKIWLVFKNLANKL-DBXWQHBBSA-N 475.929 2.805 0 1 JFAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2)[C@H]1C(=O)NCCCN1CCN(C)CC1 104231616 GUHBDYRIONXACS-ZCYQVOJMSA-N 450.583 2.931 0 1 JFAF Cc1cc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H](C)N(CC4CCOCC4)C[C@@H]2C)C3(C)C)on1 114181073 YNCPJWICZZKPFP-SJORKVTESA-N 499.616 2.950 0 1 JFAF CNC(=O)c1c(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)cnn1CCC(F)(F)F 169701794 BBPYSJIDLJSYJL-UHFFFAOYSA-N 475.435 2.648 0 1 JFAF O=C(c1cc2[nH]c(=O)c3cnc(C4CCCCC4)n3c2cc1Cl)N1CCN(CCO)CC1 201418649 HEKFKHONEGWJMR-UHFFFAOYSA-N 457.962 2.627 0 1 JFAF O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2C[C@H](O)[C@H](O)C2)c(-c2cncnc2)c1 224439860 INMCQZXOLSELDJ-HDICACEKSA-N 477.855 2.501 0 1 JFAF CCOc1ccccc1C1=NO[C@H](c2ccc(OC)cc2OC)[C@@H]1C(=O)N[C@H]1CCCCNC1=O 299879134 KHCVUEDUPVHIAZ-BPUDTRNYSA-N 481.549 2.979 0 1 JFAF CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccccc2-c2nc3c(N)ncnc3[nH]2)CC1 586925742 JMRNKKOZHSPDOJ-UHFFFAOYSA-N 458.544 2.775 0 1 JFAF Cc1cncc2nc([C@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c12 586938051 UGQVFMXBMNFCQI-SFHVURJKSA-N 494.625 2.768 0 1 JFAF Cc1nc2ccc(O)c3c2c(c1CCCN1C(=O)[C@@H]2[C@H](N=CN2C)N(C)C1=O)-c1ccccc1C3=O 586987944 IIAVZXZLPCRFBQ-UKILVPOCSA-N 483.528 2.955 0 1 JFAF Cc1nc(=NS(=O)(=O)c2cc(F)c(O[C@H]3CCC[C@@H]3c3ccnn3C)cc2F)s[nH]1 1911580654 WGLIKNZYPIHIIX-ABAIWWIYSA-N 455.512 2.796 0 1 JFAF COc1ccc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@](C)(CC[C@]4(O)C(C)(C)C(=O)C[C@H](O)[C@@]42C)O3)cc1 2356444853 LKHIHSHYTDXNHA-SJSXQSQASA-N 484.545 2.631 0 1 JFAF CO[C@@H]1[C@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H]([C@H](C)O)CC[C@@]43O)C2)[C@@H]1O 2356787336 BITFXPNIMNKNER-FQZAZCSRSA-N 494.669 2.928 0 1 JFAF CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCc3ccc4c(c3)OCO4)c21 2457142 FMKYOAFAMGNMGY-UHFFFAOYSA-N 453.314 2.565 0 1 JFAF O=C(O)COc1c(C(=O)O)sc(-c2ccc(NC(=O)CC(=O)O)cc2)c1Br 14955165 UYGDTHQGIZMLJM-UHFFFAOYSA-N 458.242 2.752 0 1 JFAF O=C1C=CC[C@@H]([C@H](O)[C@@H](O[C@H](c2ccccc2)[C@@H](O)[C@@H]2CC=CC(=O)O2)c2ccccc2)O1 15043319 FFAHIROHRBNAFE-IHZPVSPSSA-N 450.487 2.951 0 1 JFAF CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@@]2(Cc3ccccc3C2=O)C1 38157267 AMDHVNLGQMUVQY-QDPGVEIFSA-N 472.589 2.980 0 1 JFAF Cc1ccccc1S(=O)(=O)N[C@@H]1CC[C@H](CCn2cc(-c3ccc(F)cc3)nn2)O[C@H]1CO 95676515 KDMIEVSCRLGCNO-SJBKTWHCSA-N 474.558 2.670 0 1 JFAF COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OC[C@@H](C)NC[C@H](C)[C@H](OC)CN(C)C3=O)cc1 95688127 BZTZLQFAZUSDNR-YGKZAACZSA-N 491.610 2.590 0 1 JFAF COc1ccccc1-c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1cncnc1)O2 95703628 XNGUUOPHAZSBCU-MPCDZSKCSA-N 491.592 2.899 0 1 JFAF CCC(=O)N1[C@@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)Nc1nccs1 95879623 PSHZROCXPLRBKS-SGLNWRHMSA-N 468.579 2.801 0 1 JFAF CN(CCCN1CCCCC1)c1cccc(C(=O)N2CCc3ccc(OS(N)(=O)=O)cc3C2)c1 103301342 VBAPVWYPDQODJB-UHFFFAOYSA-N 486.638 2.780 0 1 JFAF C[C@@H](CO)NC(=O)c1c[nH]c(-c2n[nH]cc2CN2CCN(c3ccc(C(F)(F)F)cn3)[C@H](C)C2)c1 115168697 BVQCGCNLGYJZQJ-LSDHHAIUSA-N 491.518 2.640 0 1 JFAF CCOC(=O)[C@H]1[C@H]2C(c3ccc(O)cc3)=C(c3ccc(O)cc3)[C@@H]([C@H]1C(=O)OCC)[S@]2=O 254073924 AROVWVRJHVEVEV-RARMJZQKSA-N 456.516 2.880 0 1 JFAF Fc1ccc(-c2nc3c(NCCN4CCOCC4)nccn3c2I)cc1 473167415 IJOPGYAXSXOKIV-UHFFFAOYSA-N 467.286 2.884 0 1 JFAF CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cncc(Cl)c4[nH]3)cccc12 586934725 IMTYUROCFUGEGP-OAHLLOKOSA-N 472.958 2.726 0 1 JFAF CN(Cc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1)S(=O)(=O)c1ccc(F)cc1 587170920 UVTXTOZZCUPUMW-UHFFFAOYSA-N 451.423 2.816 0 1 JFAF CCOC(=O)[C@H](OC(=O)c1cnn(C)c1)[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587764125 OGGHDEHQRUMVMI-LFBSBKMHSA-N 468.323 2.860 0 1 JFAF N=c1ccc(-c2ccc(CCC(=O)NCCNS(=O)(=O)c3cccc4cnccc34)cc2)c[nH]1 1857544096 HZBOLJUTBMTYPF-UHFFFAOYSA-N 475.574 2.737 0 1 JFAF COc1ccc(S(=O)(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)NCCN(C)C)C[C@@H]2C(C)C)cc1 2356454644 RTPBHGQUWVGYAW-SXWKCWPCSA-N 465.660 2.896 0 1 JFAF CC(C)(C)NC(=O)[C@H](c1ccco1)N(Cc1ccc(F)cc1)C(=O)c1snc(C(N)=O)c1N 6551124 XUUFNGVDMWCRBB-KRWDZBQOSA-N 473.530 2.855 0 3 JFAF C[C@@]1(C(=O)NS(=O)(=O)c2ccccc2OC(F)(F)F)CCN1C(=O)Cc1ccccc1 61925927 IVJHHDIWPLHSFN-IBGZPJMESA-N 456.442 2.624 0 3 JFAF COc1ccccc1CNC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1cnccn1 790475 QNRRAGVPECODRE-IRLDBZIGSA-N 452.555 2.982 0 1 JFAF COc1ccc(CCCC(=O)N2C[C@@H](OCc3ccccc3)C[C@H]2C(=O)N[C@@H](C)CO)cc1OC 4417523 URFNJJLIXHJVSN-VJBMBRPKSA-N 484.593 2.710 0 1 JFAF CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4c(F)c(F)nc(F)c4F)CC3)c(F)c2)C(=O)O1 11525352 PAWFKTMWDIXKEP-ZDUSSCGKSA-N 485.413 2.565 0 1 JFAF C[C@H](CN1CCN(C[C@H](c2ccc(F)cc2)N2CCN(C)CC2)CC1)C(=O)c1ccc(O)cc1 22796733 SSBUZJIVVXJQMN-QFQXNSOFSA-N 468.617 2.956 0 1 JFAF N[C@H](C(=O)N1CCCC1)[C@H]1CC[C@@H](OC(=O)Nc2ccc(I)cc2)C1 27988547 KDGSVHGIVBVYFE-MAZHCROVSA-N 457.312 2.958 0 1 JFAF Cc1c2c(OC[C@@H](O)CN3CCN(c4ccccc4)CC3)nn(C)c(=O)c2c(C)n1-c1ccccc1 31905625 LZILRVVNLIBKFM-DEOSSOPVSA-N 487.604 2.903 0 1 JFAF CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cccc(-c3ccccc3)c2)CC1 45385492 MJQSDFDRYFIRIZ-NRFANRHFSA-N 467.522 2.618 0 1 JFAF CC(C)N(Cc1cn(Cc2ccccc2)nn1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 64426637 KEJQWPZSPKFCEC-XMMPIXPASA-N 467.524 2.995 0 1 JFAF COc1cc(N2CCN(C(=O)CN)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1 72177333 YCVCMJDYPSNZTE-UHFFFAOYSA-N 492.971 2.804 0 1 JFAF Cn1nc(C(F)(F)F)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@H]2/C=C/CO)cc1 84687468 OBLBSLUZTTUZED-DRDHIDPGSA-N 472.489 2.783 0 1 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(C)(=O)=O)c2O[C@@H]1CN(C)CC1CCCCC1 95833289 IMAPSPJJRPXTJM-JBYIUTFZSA-N 481.659 2.790 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CC2)Oc2c(NC(=O)c3ccncc3)cccc2C1=O 95861461 BMWRPMHXUFNAQO-STSQHVNTSA-N 466.582 2.896 0 1 JFAF C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCC3CC3)[C@H]2N1Cc1ccccc1F 95880696 SPFNZRZTKZYRJL-ZVAYUFFLSA-N 451.542 2.711 0 1 JFAF Cc1cc(F)ccc1S(=O)(=O)NC1CCC2(CC1)NC(=O)N(CCOc1ccc(F)cc1)C2=O 103167856 OADADBMNQBQNOL-UHFFFAOYSA-N 493.532 2.864 0 1 JFAF CC(=O)c1cn(CC(=O)N2[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@H]3C[C@H]32)c2nc(N)ccc12 143880108 CBCDNWPQJBDHNO-ZMYBRWDISA-N 483.931 2.919 0 1 JFAF CCCCC(C)(C)[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)NS(C)(=O)=O 169321474 XLYQDNCPYFQWKK-JVRRZQLISA-N 457.633 2.878 0 1 JFAF CCO[C@@H]1CCN(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)CC[C@@H]1N 169699436 OOVAPIVOFGENFO-GOEBONIOSA-N 491.568 2.989 0 1 JFAF C=CC(=O)Nc1cccc(Oc2cnc(C(N)=O)c(Nc3ccc(N4CCN(C)CC4)cc3)n2)c1 205341911 YGIBTSMHVRPSJH-UHFFFAOYSA-N 473.537 2.988 0 1 JFAF CCOC(=O)C1=C[C@H]([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C(=O)N(C)C1=N 587582212 KQUIXPAQVQLQGI-VRXSFPRUSA-N 450.447 2.667 0 1 JFAF CN(CCCC(=O)O)S(=O)(=O)c1ccc([C@@]2(C)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963220610 DZHUBPXLVRQCNA-WIOPSUGQSA-N 497.573 2.583 0 1 JFAF CN1Cc2c(C3=CCN(CC(=O)N4CC(O)C4)CC3)[nH]c3nccc(c23)-c2cc(F)c(F)cc21 1772571631 ZEEPXWQEKREJRP-UHFFFAOYSA-N 465.504 2.750 0 1 JFAF Oc1nc(N2CCC3(CC2)CNC3)nc(N[C@@H]2CCCNC2)c1-c1nc2ccccc2s1 1772627713 IAQDSVCVGLQBQX-OAHLLOKOSA-N 451.600 2.813 0 1 JFAF COc1cc(CN(CCN)[C@H](C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O 1772633602 FFEKTSZFAILVCR-GOSISDBHSA-N 467.566 2.680 0 1 JFAF O=C1CCc2c(cccc2N2CCN(C[C@@H](O)CNc3ccc(Br)cc3)CC2)N1 1857541783 VIOJHKHSPUAAIY-SFHVURJKSA-N 459.388 2.929 0 1 JFAF O=C1COCCN1c1ccc(Nc2nc(Cl)nc(OCc3cn(Cc4ccccc4)nn3)n2)cc1 1911582059 AJXAEBMSNNFOFT-UHFFFAOYSA-N 492.927 2.851 0 1 JFAF CC(=O)N1CCC(N[C@@H]2C[C@H](O)[C@H](CO)[C@@H]2Cc2ccnc(-c3cccc(C(F)(F)F)c3)n2)CC1 2356660380 DQVZBVZTQBKFAC-AFXVXQJMSA-N 492.542 2.663 0 1 JFAF O=C(CC[C@@H]1CNC(=O)[C@H]2C[C@H](NC(=S)Nc3ccc(Cl)cc3)CN12)NCc1cccs1 2356814578 CJGQIDMOINGVEN-YQVWRLOYSA-N 492.070 2.726 0 1 JFAF CCOC(=O)[C@H]1[C@H]2COc3ccc(OC)cc3[C@@H]2N2C(=O)CN(Cc3ccc(F)cc3)C(=O)[C@@]12C 36389007 XCCNXJVJCVMPOO-BLZYYQICSA-N 482.508 2.707 0 3 JFAF COc1ccc(-c2onc(-c3ccc(F)cc3)c2C(=O)NCCOCCO)c(OC)c1OC 2480243 IOACWDRYSGZKKO-UHFFFAOYSA-N 460.458 2.912 0 1 JFAF COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCCN2CCOCC2)c(OC)c1 4296488 AESGWVFXLMEZOP-GGAORHGYSA-N 473.957 2.897 0 1 JFAF Nc1cnc(-c2ccc(F)cc2)n(CC(=O)N[C@@H](Cc2ccccc2)C(=O)c2nccs2)c1=O 13532631 ISCYRTVYNLJNLW-IBGZPJMESA-N 477.521 2.699 0 1 JFAF O=C(CCCCCNC(=O)OCc1ccccc1)OCN1C(=O)c2ccccc2S1(=O)=O 13782124 JIVPYEMHOZUCCM-UHFFFAOYSA-N 460.508 2.819 0 1 JFAF COc1cc([C@H]2O[C@@H](c3cc(OC)c4c(c3)OCO4)[C@@H](CO)[C@@H]2COC(C)=O)cc2c1OCO2 14616633 YPQDTAINIDFHAR-WWLNLUSPSA-N 474.462 2.762 0 1 JFAF biogenic O=C(N[C@@H]1CCN2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2C1)[C@H](O)c1ccccc1 25199570 WKTMQGSVOGXEEE-BPQIPLTHSA-N 458.312 2.599 0 1 JFAF biogenic O[C@H](CN1CCN([C@H](c2ccccc2)c2ccncc2)CC1)Cn1cnc2c(-n3cccc3)ncnc21 26576095 YSOVKHHHOJIKLJ-AOYPEHQESA-N 494.603 2.780 0 1 JFAF COc1cccc(CC(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)c1 29132359 NDMFIPAPAHHNRM-YDYXKFJWSA-N 490.600 2.692 0 1 JFAF Cc1cc(N2C(N)=NC(N)=NC2(C)C)ccc1/C=C/c1ccc(N2C(N)=NC(N)=NC2(C)C)cc1C 29464766 WGMVPYRVUKKIKU-BQYQJAHWSA-N 486.628 2.845 0 1 JFAF COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c3cnc(NCCN4CCOCC4)nc32)c1 34983104 HNYZOGALKPMEFC-UHFFFAOYSA-N 496.518 2.661 0 1 JFAF N[C@@H](CC(=O)N1CCN(C(=O)c2ccc3ccccc3n2)CC1)Cc1cc(F)c(F)cc1F 84672498 DBNLZKRVUWELBR-QGZVFWFLSA-N 456.468 2.897 0 1 JFAF C[C@@H](/C=c1/c(=O)n(C)/c(=C\[C@H](C)C(Cl)(Cl)Cl)c(=O)n1C)C(Cl)(Cl)Cl 85662369 JNSPCDDEJLXLIO-YNJQIMHGSA-N 457.012 2.658 0 1 JFAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(Cc1ccncc1)[C@H](C)CO2 95687092 HZZNSJYIQKDLQG-IECBHUPTSA-N 484.597 2.673 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C(=O)c2cccnc2)C[C@H]1C 95689509 GCQIYZLQWHNMPN-SEPYTNNBSA-N 468.554 2.686 0 1 JFAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2cc(F)ccc2F)O1)NCc1ccccc1 95885186 QBXWTYXVQMGMFH-JSRBNTPPSA-N 460.521 2.781 0 1 JFAF CC(=O)N1C[C@H](S(=O)(=O)c2ccccc2)C[C@H]1C(=O)N[C@H](C(=O)c1nc2ccccc2o1)C(C)C 96908188 CONWEPBFAFVJRF-CBQOVEMMSA-N 497.573 2.615 0 1 JFAF Cc1nn(CC(F)(F)F)c(CS(=O)(=O)C2=NOC(C)(C)C2)c1I 103221751 NMRQKRDFSYHFRD-UHFFFAOYSA-N 465.235 2.786 0 1 JFAF Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc(-n3c(=O)[nH]c4cncnc43)c2)nc1 113543082 LBHYSUNETNFKQT-UHFFFAOYSA-N 452.478 2.508 0 1 JFAF Cc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCN4C(=O)CCC(=O)O)CC2)cc1Cl 118524316 NZIVWXVGLOEMAV-UHFFFAOYSA-N 491.997 2.913 0 1 JFAF CNC1CCN(c2ccc(Nc3ncc4c5ccncc5n([C@H]5CCC[C@H]5O)c4n3)nn2)CC1 169706814 JAMUTAGRKDINAH-AZUAARDMSA-N 459.558 2.787 0 1 JFAF CC(C)N1C[C@@H](OC(=O)c2ccccc2N2C(=O)C[C@@H](C)C2=O)[C@H]2C[C@H]1[C@H]1OC(C)(C)O[C@@H]21 254194011 WEKKHFCATYCARS-HYYNPADQSA-N 456.539 2.744 0 1 JFAF CCC(=O)N1C[C@H]2C[C@@H](Nc3c(C(N)=O)cnn4cc(-c5ccc(F)nc5)cc34)[C@H](C)[C@H]2C1 261101992 GOGAPLINTFESOO-ZQNRLITLSA-N 450.518 2.939 0 1 JFAF CCN(CC)CCCn1c(=O)c(=Cc2ccccc2O)s/c1=C1\C(=O)Nc2ccc(C)cc21 299809411 PGGGDHIVFAZZRO-KOGAEESUSA-N 463.603 2.636 0 1 JFAF O=c1n(Cc2nc3cc(Cl)ccn3c2NCCN2CCOCC2)c2cnccc2n1C1CC1 299852322 QIMMWYVTCHCYMG-UHFFFAOYSA-N 467.961 2.626 0 1 JFAF CCOC(=O)[C@H]1CC(=O)[C@H](C(=O)OCC)C[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587599550 XUYXVLQJDHJQRG-JMCYIDEKSA-N 468.458 2.814 0 1 JFAF CN1CCc2c(Br)cccc2[C@H]1c1c(N2CCC(C(N)=O)CC2)nc2ccccn2c1=O 963290164 UYDZLZFNQGTARV-NRFANRHFSA-N 496.409 2.736 0 1 JFAF CS(=O)(=O)N1CC[C@H](c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4ccccc4)c(F)c3)c2)C1 1772611270 OOSUYIHZVAGORP-FDDCHVKYSA-N 498.580 2.682 0 1 JFAF CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2Cc3ccccc3CC[C@@H]2C)C1=O 1857581820 VDINOEOOUILKFN-YHAMSUFESA-N 476.533 2.922 0 1 JFAF CN1C[C@H](NCc2cccc3c2OCO3)CCC[C@H](C(=O)N(C)Cc2cccnc2)CC1=O 2356308022 JXONKHOTOQJMAF-PZJWPPBQSA-N 452.555 2.576 0 1 JFAF COCCNC(=O)CC[C@]12CC[C@](C)(O)C[C@H]1C(C)(C)C[C@H]2NS(=O)(=O)c1ccc(F)cc1 2356313982 SHROQNLJLAXGIN-KZTDQWPFSA-N 484.634 2.983 0 1 JFAF CC=CC=CC=CC(=O)N[C@H](C(=O)N[C@H](C(=O)[C@@H]1C(=O)NC(=O)[C@H]1C)C(C)(C)C)c1ccccc1 2356632895 JTRCEEDCNBSKLP-XKPYVIEYSA-N 479.577 2.541 0 1 JFAF C[C@H](C(=O)NCCN1CCCC1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3ccccn3)[C@H](C)[C@H]2[C@@H]1O 2356844570 NWQJXWSOYJQUAC-ZIMCRDRGSA-N 470.658 2.851 0 1 JFAF COc1cc(C[C@H](COC(C)=O)[C@H](CO)Cc2cc(OC)c3c(c2)OCO3)cc2c1OCO2 14616708 IJISVGYVFGPMGF-ZWKOTPCHSA-N 460.479 2.734 0 1 JFAF biogenic CC1(C)C(=O)[C@]2(O)CC3=CCC[C@]4(C)C3=C(C(=O)O[C@@H]4c3ccoc3)[C@]2(O)[C@]2(C)OC(=O)C[C@@H]12 15148333 WUQGZJQZKDLECQ-PGYDJNSSSA-N 468.502 2.697 0 1 JFAF endogenous,in-man CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1C(C)C 82166781 IUHFTIUCIBMFBZ-XZOQPEGZSA-N 472.630 2.667 0 1 JFAF O=C(N[C@H]1CCN(Cc2ccccc2)C1)[C@@H]1CN(CC2CC2)C[C@@H]1C(=O)NCCc1cccc(F)c1 84729408 MKWJCYSIYRKPIL-GMQQYTKMSA-N 492.639 2.833 0 1 JFAF O=C(C[C@H]1CC[C@@H](NC(=O)CCN2CCCCC2)[C@@H](CO)O1)NCc1ccc(Cl)c(Cl)c1 95677216 LTXSPIFYGNBEMC-DUXKGJEZSA-N 486.440 2.900 0 1 JFAF CNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Nc4ccccc4)cc3C(=O)N2C)O1 95888558 AUSMHQLGJIQOBG-CUWPLCDZSA-N 452.511 2.847 0 1 JFAF CC[S@](=O)[C@H](c1nc(OC)cc(OC)n1)c1ccccc1NS(=O)(=O)C(F)(F)F 103182428 MGWSGKLCMXUVHK-HJFSHJIFSA-N 453.464 2.613 0 1 JFAF NC(=O)c1cccc2c(N[C@H](CCO)c3cccc(N[C@H](O)c4cc(C5CC5)n[nH]4)c3)ncnc12 166985407 NYBHCJRGCVHVFH-KBMIEXCESA-N 473.537 2.968 0 1 JFAF CNC(=O)c1cccc(Nc2nc3c(c(Nc4ccccc4S(=O)(=O)NC(C)C)n2)CCN3)c1 221689284 OFQMYGWFTGXFND-UHFFFAOYSA-N 481.582 2.978 0 1 JFAF C/C(=C\[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1)[C@@H]1OC(=O)/C=C/CC/C=C/[C@@H](O)C[C@@H]1C 238764433 JFGZTRUDLAEIRJ-CQBLZTSBSA-N 475.582 2.537 0 1 JFAF CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cc(Cl)cnc4[nH]3)cccc12 586934039 BLSALGKNVMKDHE-INIZCTEOSA-N 472.958 2.726 0 1 JFAF COC(=O)c1cc2[nH]c(CNS(=O)(=O)c3ccc(Br)s3)nc2cc1OC 586942388 KXOYZWLORJAZFW-UHFFFAOYSA-N 460.331 2.661 0 1 JFAF CN(C)S(=O)(=O)c1cccc2nc(CS(=O)(=O)Nc3ccc(N4CCCCC4)cc3)[nH]c12 586950372 FAQGYXZOOFABLC-UHFFFAOYSA-N 477.612 2.745 0 1 JFAF COCCNC(=O)c1cccc(NC(=O)CCc2nc3cc(Br)c(C)nc3[nH]2)c1 587230579 IIZPJOFCRXQZQU-UHFFFAOYSA-N 460.332 2.976 0 1 JFAF O=C(N[C@H]1CCS(=O)(=O)C1)c1ccc2cc(Oc3ccc(C(F)(F)F)nn3)ccc2n1 1772585098 XPXBNMINPFJCSZ-LBPRGKRZSA-N 452.414 2.753 0 1 JFAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2cnc(C(F)(F)F)nc2)C[C@H]1c1cccc(F)c1 1772655945 YOUXCVANNNBNNI-SFHVURJKSA-N 486.491 2.849 0 1 JFAF CC1(C)OC(=O)C=C[C@]2(C)[C@@H]1C[C@@H]1O[C@]34[C@H](O)C[C@H](c5ccoc5)[C@]3(C)[C@H](O)[C@H](O)[C@H]2[C@@]14C 2356379311 PKPHRMXBBLNQQE-IULUBIIUSA-N 458.551 2.547 0 1 JFAF CC(=O)Nc1ccc2c(c1)C[C@H](C(=O)NCCc1ccccn1)[C@H]1[C@H]3C[C@@H](CN21)Cn1c3cccc1=O 2356420274 URXBDGOYWNUPAW-XHLAVYDHSA-N 497.599 2.725 0 1 JFAF O=C(COc1ccccc1)N[C@@H]1CO[C@@H]2[C@H](OC(=O)Nc3cccc(C(F)(F)F)c3)CO[C@@H]21 2356812028 BHQWZCIPRDGBFM-HNBVOPMISA-N 466.412 2.984 0 1 JFAF CC(=O)Nc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4c(c3)CCCC(=O)N4)C2)cc1 8598649 MJBDZHLDOSCGTN-GOSISDBHSA-N 484.578 2.959 0 1 JFAF COc1ccc2[nH]c([S@@](=O)Cc3cc(N4CCOCC4)c(Br)cn3)nc2c1 26156044 LBGDTLMCFSORAE-HHHXNRCGSA-N 451.346 2.873 0 1 JFAF COC(=O)[C@@H]1C[C@H](OC(=O)CN(C)C)C(=O)[C@@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@@]12C 28524572 KPNODYIBPUNIRM-LDYJGVLZSA-N 475.538 2.542 0 1 JFAF COc1cccc(Cn2c(=O)[nH]c3cc(C(=O)NCCCN4CCCC[C@@H]4C)ccc3c2=O)c1 28641334 IJBMTXFQQGODFI-SFHVURJKSA-N 464.566 2.741 0 1 JFAF OC[C@@H]1O[C@H](n2cnc3c(NCc4cccc5ccccc45)nc(Nc4ccccc4)nc32)[C@@H](O)[C@@H]1O 29397470 PXTIVLXQVGMUJD-VBZBYZBJSA-N 498.543 2.947 0 1 JFAF CCCC[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cccc(CN)c1)C(=O)CO 82061178 MYACOHDSAQFQRW-DQEYMECFSA-N 475.589 2.876 0 1 JFAF CCC(=O)N(C)C[C@@H]1Oc2ncc(-c3ccccc3OC)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95702927 JNOJTRZPKIPNBL-YVHKJVDXSA-N 455.555 2.846 0 1 JFAF CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(C(=O)c2ccccn2)C[C@@H]1C 95796752 XKEPQCSPPKHKDG-QQMNAOGKSA-N 468.554 2.686 0 1 JFAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N[C@@H](C)c3ccccc3)N(C(=O)c3ccccn3)[C@@H]21 95880339 AKYWRPOQCVBQSX-RKESICLMSA-N 498.583 2.958 0 1 JFAF CCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4ccccc4)cc3C(=O)N2C)O1 95891927 NYOZZLGEOQLALK-SYYKKAFVSA-N 451.523 2.846 0 1 JFAF CN1CCN(C(=O)C[C@@H]2C[C@H]3c4cc(NC(=O)Nc5ccc(F)cc5)ccc4O[C@H]3[C@H](CO)O2)CC1 95900290 PSOSBQVEQWFUAG-YALMDMJRSA-N 498.555 2.628 0 1 JFAF NC(=O)C12CC3C[C@@H](C1)C(NC(=O)C1(N4CCN(c5ccc(C(F)(F)F)cn5)CC4)CC1)[C@@H](C3)C2 100066650 TZQSUCROPTURHG-KUSGPHIASA-N 491.558 2.551 0 1 JFAF O=C(NC[C@H]1CN(c2ccc(N3CCCS3(=O)=O)cc2)C(=O)O1)c1ccc(Cl)s1 113066099 QFFAOYFYUAVBEM-AWEZNQCLSA-N 455.945 2.697 0 1 JFAF C[C@H]1C[C@]2(C)CC(=O)[C@@H]1[C@@H]1C(=O)N(OCCCN3CCN(c4ccccc4F)CC3)C(=O)[C@@H]12 137621822 BSIWBLLWIUFSRD-UYQKPMCXSA-N 457.546 2.506 0 1 JFAF CCCC(=O)N1CCC(CN2CC[C@H](NC(=O)c3cc(Cl)c(N)cc3OC)[C@H](OC)C2)CC1 168903645 LTBSNHGASVJMAA-RBBKRZOGSA-N 481.037 2.789 0 1 JFAF O=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cccc(OCCF)c1 207242264 OASOOSFMOMJDDX-IRLDBZIGSA-N 477.577 2.685 0 1 JFAF CC(C)N(C)C(=O)COc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COc3ccccc3O2)nc1=O 209710626 LOUWUMSOVWVSNU-FQEVSTJZSA-N 491.544 2.931 0 1 JFAF O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(Cc2cnc[nH]2)[C@@H]2CCC[C@H](N3CC[C@H](O)C3)[C@H]21 299832081 RIBPNVGFVDGCPR-YZZIRNTPSA-N 492.451 2.960 0 1 JFAF O=S(=O)(NCc1nc2ccc(CN3CCOCC3)cc2[nH]1)c1ccc(Br)s1 586942561 NBMLCDHNSOBZQC-UHFFFAOYSA-N 471.402 2.698 0 1 JFAF CN(C)S(=O)(=O)c1cccc2nc([C@H](N)Cc3ccc(I)cc3)[nH]c12 587186318 VNAMCHYGFLGPDI-CYBMUJFWSA-N 470.336 2.660 0 1 JFAF COC(=O)C(C(=O)OC)c1cc(OC)n(CC2CCN(Cc3ccc(F)cc3)CC2)c1OC 587945519 FWVOSYMWTNOEGT-UHFFFAOYSA-N 462.518 2.986 0 1 JFAF C[C@]1(F)CCN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc(N3C[C@@H]4OC[C@H]3[C@H]4F)n2)C1 653678262 MBDSCIOEMXQBHZ-APDCYYIMSA-N 454.428 2.586 0 1 JFAF CCn1ccc([C@@]2(CC(=O)C(=O)OC)N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)n1 963180194 LCFKNNJNVKSOJZ-HXPMCKFVSA-N 473.835 2.550 0 1 JFAF Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(NCCN2CCN(C)C[C@H]2c2ccccc2)nc1 1772631457 KJIKNIONOBEQAK-QFIPXVFZSA-N 483.642 2.633 0 1 JFAF CC(C)=C1[C@H]2C=C[C@@H]1[C@H]1C(=O)N(CCCCN3CCN(c4cncc(Cl)n4)CC3)C(=O)[C@H]21 28770976 NKIPFKDLBWSFQM-WOSNLTMFSA-N 455.990 2.786 0 1 JFAF O=C(O)COc1ccc(Cl)cc1CN1CCCN(S(=O)(=O)Cc2ccccc2)CC1 34662245 FSYMRBYJPOBPII-UHFFFAOYSA-N 452.960 2.841 0 1 JFAF COc1ccccc1N1CCN(C[C@@H](O)CNC(=O)c2cccnc2Nc2ccccc2)CC1 40938635 KFBRHEUTIIRECM-NRFANRHFSA-N 461.566 2.747 0 1 JFAF CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC(C)C)cc13)N(C)S(=O)(=O)C2 45322072 PDTVWUZIDKVCOG-LADGPHEKSA-N 498.649 2.641 0 1 JFAF O=C1COc2ccc(Br)cc2N1C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 45393694 JDGNJROUCZBRBG-IBGZPJMESA-N 465.254 2.632 0 1 JFAF CN1CCC2(CCN(c3ccc(C(=O)NC[C@@H](O)c4cccnc4)nn3)CC2)Oc2ccccc21 71317537 PFEGOQVRJUBECN-JOCHJYFZSA-N 474.565 2.593 0 1 JFAF CCC[C@H](CO)CCCC(=O)[C@H](O)C(=O)CCc1cc(Cc2ccnc(N)c2)c(O)c(OC)c1 85631631 GXERTKIEOXSUJM-QLXKLKPCSA-N 472.582 2.979 0 1 JFAF biogenic,in-vitro Cn1cnc(S(=O)(=O)N2CCCCN3[C@@H](CO)[C@@H](c4ccc(-c5cccc(F)c5)cc4)[C@@H]3C2)c1 95875349 NIEHLNNTFMISKN-LSQMVHIFSA-N 484.597 2.840 0 1 JFAF CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCC(F)(F)F)O[C@@H]1CO2 95891454 HIXNGWSKFWETLY-YXJHDRRASA-N 486.491 2.666 0 1 JFAF COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCc3ccc(Cl)cc3)O[C@H](CO)[C@H]1O2 95899950 YMFRBHLBWOVARH-ISYUWZRGSA-N 474.941 2.626 0 1 JFAF COc1ccccc1-c1cn(CC[C@H]2CC[C@@H](NC(=O)c3ccccc3F)[C@@H](CO)O2)nn1 95907626 ZFCRAKMHSLFHGS-AYPBNUJASA-N 454.502 2.821 0 1 JFAF NC(=O)[C@@H]1CN(c2nc(N3[C@H]4CC[C@H]3COC4)nc3scc(-c4ccccc4Cl)c23)CCN1 223007766 NPWREBNEFHADSO-DEYYWGMASA-N 485.013 2.643 0 1 JFAF CCN1CCN(c2ccc3c(c2)OC[C@H]2[C@H](CNC(=O)c4ccc(Cl)s4)OC(=O)N32)C(=O)C1 299827678 QFDANBTUPWREQP-RDJZCZTQSA-N 490.969 2.586 0 1 JFAF Nc1ncc(-c2cc(N3CC(N4CCOCC4)C3)nc(C3CC(F)(F)C3)n2)cc1OC(F)F 653756214 MOUIMNNDASURRN-UHFFFAOYSA-N 468.455 2.756 0 1 JFAF CC1(C(=O)O)CC(=O)C([C@]2(C)N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)C(=O)C1 963171827 CBVBOBWSXLUDSO-GVKLGZNVSA-N 461.820 2.812 0 1 JFAF O=C(CCNCC12CC(CN1)C2)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2 1857600389 LGZDWPWRBYNJRU-UHFFFAOYSA-N 454.625 2.736 0 1 JFAF COc1ccc(-c2ccnc(N[C@@H]3CO[C@@H]4[C@H](NC(=O)c5ccc(N(C)C)cc5)CO[C@H]34)n2)cc1 2356316402 GFPHNIOEULCOEP-MOUTVQLLSA-N 475.549 2.595 0 1 JFAF CC1=C(C)C(=O)O[C@@H]([C@H](CO)[C@@H]2CC[C@H]3[C@@H]4C[C@H](O)[C@@]5(O)CCCC(=O)[C@]5(C)[C@H]4C[C@@H](O)[C@@]32C)C1 2356495497 UHWZHELCERUWCD-KJPCUCCVSA-N 490.637 2.531 0 1 JFAF C[C@@H](C=C[C@@H](C)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@@](C)(O)CO 2356675425 VAALKQOZZRQIEK-XDNZVEFKSA-N 480.686 2.634 0 1 JFAF CC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21 758604 QHASCDPNIBWIDR-OAQYLSRUSA-N 457.571 2.622 0 1 JFAF CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4nnc(Cl)c(C)c4C)CC3)c(F)c2)C(=O)O1 11525358 RZLIAFBCAJGRLA-KRWDZBQOSA-N 476.940 2.674 0 1 JFAF Cc1c[nH]c(=O)n(CC(C)(C)CN2CCN(c3ccccc3OCC(F)(F)F)CC2)c1=O 13490007 GRHNWNVQLGTXTE-UHFFFAOYSA-N 454.493 2.635 0 1 JFAF COc1ccc2c(c1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)[C@]21CC(O)=NC1=O 13737589 JZYYCRLSGKPGCD-HXUWFJFHSA-N 461.243 2.904 0 1 JFAF CS(=O)(=O)Nc1cc([C@@H](O)CN[C@H](CCCCC(=O)O)Cc2ccccc2)ccc1O 26824132 ZPTJECASUVIKJM-NQIIRXRSSA-N 450.557 2.643 0 1 JFAF Nc1nc(N)c2cc(CNc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)c4ccccc34)ccc2n1 27420292 MZNKKEVLKPDMRG-HXUWFJFHSA-N 488.504 2.607 0 1 JFAF NCc1ccccc1CNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccccn2)[n+]1[O-] 28524853 RDFPXWXNOYMTTR-UHFFFAOYSA-N 461.900 2.890 0 1 JFAF CCS(=O)(=O)N1CCN(c2ccc(OCCC3CCN(C(=O)OC(C)C)CC3)cn2)CC1 49070936 IBGMGRIUOXKFRJ-UHFFFAOYSA-N 468.620 2.579 0 1 JFAF Cn1c(=O)c2c(ccn2CC(=O)Nc2nc(-c3ccc(C(F)(F)F)cc3)cs2)n(C)c1=O 82149900 SHLKDPMPLSENMB-UHFFFAOYSA-N 463.441 2.820 0 1 JFAF COc1cc(C[C@@H](CO)C(=O)C[C@@H](O)[C@H](Cc2ccc(O)c(OC)c2)Cc2cnc[cH-]2)ccc1O 85632396 ZWFXNQWUKBMLGD-ZFGGDYGUSA-N 482.553 2.802 0 1 JFAF biogenic,in-vitro COc1ccccc1S(=O)(=O)Nc1ccc2c(c1)OC[C@H](C)NC[C@H](C)[C@@H](OC)CN(C)C2=O 95865202 FIIUFTBHWQMKFJ-HOIFWPIMSA-N 491.610 2.590 0 1 JFAF Cn1cnc(S(=O)(=O)N2CCCCN3[C@H](C2)[C@@H](c2ccc(-c4cccc(F)c4)cc2)[C@@H]3CO)c1 95875353 NIEHLNNTFMISKN-GIFXNVAJSA-N 484.597 2.840 0 1 JFAF COCCNC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1 95899978 CRKDXZHCMLJYOE-QXPQREGVSA-N 473.501 2.617 0 1 JFAF O=C(C[C@H]1C[C@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccncc1 95900664 MZEYKMYWBLWBBR-XOQZDTPSSA-N 451.523 2.521 0 1 JFAF CC(C)CNC(=O)C(C)(C)C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(F)ccc2Cl)CC1(C)C 96270469 MNPZPSAKVWLMFE-ICSRJNTNSA-N 485.044 2.783 0 1 JFAF COC(=O)Cc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)OC(C)(C)C)n1 114374986 NWTSSWGCUPAOJK-HNNXBMFYSA-N 471.557 2.882 0 1 JFAF Nc1ccc([C@H]2CC[C@@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)nc1 144297207 UOPRHVPDLPNSEU-SGNKCFNYSA-N 475.515 2.939 0 1 JFAF Cc1cc(NC(=O)[C@H]2[C@@H]3C(=O)N(CCC(C)C)[C@H](C(=O)NCc4ccccc4)[C@]34C=C[C@]2(C)O4)no1 195375186 KTRDUBAGADPKCC-VJGLKGPISA-N 492.576 2.825 0 1 JFAF CCOc1c(N(C)CC[C@@H]2CN(C(=O)OCc3cc(Cl)cc(Cl)c3)CCO2)c(=O)c1=O 209582390 BQIHUEDBAGWHAU-MRXNPFEDSA-N 471.337 2.852 0 1 JFAF NC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc2c1ccn2C1CCC(O)CC1 223188172 JBDVCCKLZHVBHQ-YXGQEBDGSA-N 464.574 2.827 0 1 JFAF C/C=C(\C)C(=O)O[C@H]1C/C(C)=C\[C@@H](OC(C)=O)C[C@@](C)(O)/C=C2/OC(=O)C(COC(C)=O)=C21 238781533 WJLVBNZNHMFQIQ-FAGSJKIPSA-N 462.495 2.588 0 1 JFAF biogenic CC[C@H](O)CNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 299887988 ZSLGUHQJZMRMKU-CYFNAFFESA-N 461.858 2.956 0 1 JFAF CCOc1ccc(-c2nn(-c3ccnc4c3c(=O)n(C)c(=O)n4C)c(=O)c3ccccc23)cc1OCC 587668555 CFTUMLONKAIZHT-UHFFFAOYSA-N 499.527 2.796 0 1 JFAF CNC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 765375 BKXBRSFODGOCGZ-OAQYLSRUSA-N 486.613 2.540 0 1 JFAF CSc1ccc(-c2ccc3c(c2)C(=O)N2CCN(C(=O)[C@@H](N)C(C)C)C[C@H]2C(=O)N3)cc1 4222694 LRDNTTXRSAZCMR-SFTDATJTSA-N 452.580 2.664 0 1 JFAF biogenic COC(=O)Nc1ccc(-c2ccccc2)n(CC(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)c1=O 13738730 KTQOMXQQRAPZPQ-KRWDZBQOSA-N 453.417 2.966 0 1 JFAF C[C@H](C(=O)N1CCCCC1)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O 14950185 RFBGMIUDFJBOHN-QRWLVFNGSA-N 463.987 2.773 0 1 JFAF COc1ccc([C@@H]2[C@H](C(=O)NC[C@@H]3CCCO3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1 20112897 YECQLQHUZFOFMZ-JJEOQYAHSA-N 454.523 2.918 0 1 JFAF COc1cc(C(=O)C(=O)N2[C@H]3CCC[C@@H]2[C@H]2c4cc(F)ccc4CCN2C3=O)cc(OC)c1OC 34799828 LBLTWQAWIYVBFM-XQBPLPMBSA-N 482.508 2.924 0 1 JFAF CCn1cc(S(=O)(=O)N2CC(CNC(=O)c3ccc(Cl)cc3Cl)(CC3CC3)C2)nn1 40414293 XIZPVHWTMPFRPB-UHFFFAOYSA-N 472.398 2.826 0 1 JFAF CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CC(C)C 82236600 VDOCPECZEGUZIZ-UXHICEINSA-N 479.021 2.766 0 1 JFAF C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccc(C)c(C)c3)cc2)CC1 95576679 NCNNHFQOVCOJNF-UHFFFAOYSA-N 469.607 2.731 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cccnc2)Oc2ncc(-c3ccncc3)cc2C1=O 95702891 DQWKEBQNCVRTTC-IMWIBFENSA-N 461.566 2.891 0 1 JFAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3cncnc3)cnc2O[C@H]1CN(C)C(=O)c1ccccc1F 95703141 QKDPMQTZIUPYOF-QQMNAOGKSA-N 493.539 2.670 0 1 JFAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@@H]1CN(C)C(=O)CC1CC1 95710052 SFQLUVCSWQVJOO-IUKKYPGJSA-N 487.622 2.776 0 1 JFAF CCC(=O)N(C)C[C@@H]1Oc2ncc(-c3ccc(C(=O)N(C)C)cc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95716955 HAXPRHJBDVNMKJ-STSQHVNTSA-N 496.608 2.539 0 1 JFAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)Cc1ccccn1 95727690 GYAWJRHAHFFNSG-JXXFODFXSA-N 498.443 2.745 0 1 JFAF C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Cc3ccccc3)ccc2O[C@H]1CN(C)C 95822149 JBVBOWITYGWLQD-JXQFQVJHSA-N 453.583 2.578 0 1 JFAF O=C(O)[C@H]1CCCC[C@H]1C(=O)N1CCc2ccccc2[C@@H]1CN1C(=O)c2ccccc2S1(=O)=O 95872277 PDWDRSUYBVVZJC-DYXWJJEUSA-N 482.558 2.848 0 1 JFAF CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Nc4ccccc4OC)cc3C(=O)N2C)O1 95891830 BQRYVLDBBPBJAZ-NBCNXNJRSA-N 482.537 2.856 0 1 JFAF CC[S@@](=O)[C@@H](c1nc(OC)cc(OC)n1)c1ccccc1NS(=O)(=O)C(F)(F)F 103182433 MGWSGKLCMXUVHK-SUMNFNSASA-N 453.464 2.613 0 1 JFAF CC1(C)OC[C@]2([C@@H](O)CC(=O)O)[C@@H]1CC(=O)[C@]1(C)[C@H]2CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@]312 103542244 SZSLZBYOLTYIOE-QTVIWVOHSA-N 488.533 2.658 0 1 JFAF biogenic,in-vitro Cc1nn(C)c(C)c1N(C(F)F)S(=O)(=O)c1ccc(-c2ccnc(N3CCNCC3)c2)cc1 199947350 RPZBHCIXTUDXGC-UHFFFAOYSA-N 476.553 2.926 0 1 JFAF O=C(NC[C@@H]1CC(Br)=NO1)[C@@H]1C[C@H](F)CN1C(=O)OCc1cnc2ccccc2c1 205825669 OLFQCLGVJMABDT-ZOBUZTSGSA-N 479.306 2.897 0 1 JFAF CS(=O)(=O)c1ccc(Cl)c(C(=O)NC[C@@H](c2ccc(C(F)(F)F)nc2)N2CCOCC2)c1 207623493 QTUPIRSQULGAPF-KRWDZBQOSA-N 491.919 2.961 0 1 JFAF CN(Cc1cnc2cc(Oc3ccc(-c4ccn[nH]4)cn3)ccc2c1)[C@H]1CCN(C(=O)CO)C1 215842972 ZTWXFZSEBOQTMV-FQEVSTJZSA-N 458.522 2.837 0 1 JFAF C[C@@H]1C[C@@H]2[C@@H]3CCC4=Cc5c(cnn5-c5ccccn5)C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]2(C)[C@@]1(O)C(=O)CO 253689930 RLTAIWFTAFWIDV-YJHZOSMLSA-N 477.605 2.959 0 1 JFAF Cc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2cc(-c3nn[nH]n3)ccc2n1C/C(F)=C/CN 1857547776 HFXSXVBYINJBIZ-MFOYZWKCSA-N 469.546 2.859 0 1 JFAF CO[P@@](=O)(CCCCCCNC(=S)SC[C@H](NC(C)=O)C(=O)O)c1ccccc1 1857768788 DSNLAFRORBGSEP-SOKVYYICSA-N 460.558 2.994 0 1 JFAF COCC(=O)Nc1nc2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@H]2CC(=O)NC1CCCCC1 2356305121 NUXHEXSYKWHVGD-RNDVSJOHSA-N 493.670 2.983 0 1 JFAF C=CC1=CN(C)CC[C@@]23C(=O)C[C@H]1[C@@H](COC(C)=O)[C@@H]2N(C(C)=O)c1cc(OC)c(OC)cc13 2356477372 UPEHONUUINANMV-IGWHFSDWSA-N 468.550 2.850 0 1 JFAF CC1(C)C[C@]2(CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)C(CO)(CO)[C@@H]5CC[C@@]43C)[C@H]2O)C[C@@H]1O 2356533662 NZTRQGTTZYQCOS-LCPGQMJISA-N 492.697 2.780 0 1 JFAF C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C 15952273 WRUFFKUWLVOTDP-RDJZCZTQSA-N 486.569 2.553 0 3 JFAF O=C(OC[C@H](O)[C@@H]1O[C@H](c2ccccc2)O[C@H](COC(=O)c2ccccc2)[C@H]1O)c1ccccc1 254129415 PBDQBYAPPGCVBX-QEXRHJMMSA-N 478.497 2.905 0 3 JFAF O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)CO)OCc1cccnc1 12501625 QCUBCTPTNWPFBC-ZEQRLZLVSA-N 475.545 2.598 0 1 JFAF in-vivo COC(=O)[C@@H]1C(=O)[C@H](C(=O)OC)[C@@H](c2ccccn2)N(Cc2ccccc2)[C@H]1c1ccccn1 52637187 QPNUFISNMPNHKP-MESAYYPLSA-N 459.502 2.922 0 1 JFAF O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1CCCCNC1=O)c1csc(-c2ccccc2)n1 82068934 IAPNKCLYPVBRJV-UXHICEINSA-N 462.575 2.936 0 1 JFAF C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)N3CC[C@H]4CCCC[C@H]4C3)CC2)cc1 84730331 UHLAXZLHHGCTPG-MOPGFXCFSA-N 460.600 2.750 0 1 JFAF COc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(OC3CCCCC3)O[C@H]2[C@@]1(C)F 95579592 ZWELQYDKZSHRMI-MDALUCBDSA-N 457.399 2.916 0 1 JFAF O=C1NC[C@@H]2c3c(cccc31)CCN2C(=O)c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F 95585660 TVBKHZSIZHGSNW-HSZRJFAPSA-N 472.520 2.862 0 1 JFAF CNC[C@@H]1Oc2ccc(NC(=O)Nc3ccc(OC)cc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95861518 SBTJRJPUBKNDRG-MCFFVMPBSA-N 456.543 2.779 0 1 JFAF CCOc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCCN2CCN(C)CC2)cc1 104213975 MXWHVNYIJNGFNL-XNMGPUDCSA-N 493.652 2.997 0 1 JFAF CCc1cc(-c2noc(-c3cc(OC)cc(CC(C)C)n3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO 141530607 AFNUABBHQNAIDY-FQEVSTJZSA-N 498.580 2.725 0 1 JFAF COc1ccc(C(=O)C2CCN(CC(=O)N(Cc3nc(=O)c4c([nH]3)CCCC4)CC3CC3)CC2)cc1 208824887 JAQISDRQXHHOJS-UHFFFAOYSA-N 492.620 2.991 0 1 JFAF CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1C 299888112 ZXACALWMOPEFEE-SXWKCWPCSA-N 472.630 2.811 0 1 JFAF COc1ccc(NS(=O)(=O)c2ccc3nc(CN(C)S(=O)(=O)c4cccnc4)[nH]c3c2)cc1 586928568 FUBOUKTWPSRJLZ-UHFFFAOYSA-N 487.563 2.588 0 1 JFAF COC(=O)c1cc(Br)c2[nH]c([C@@H](NS(=O)(=O)c3ccc(OC)cc3)[C@H](C)O)nc2c1 586938784 REQBFUCQNASJTK-QFYYESIMSA-N 498.355 2.521 0 1 JFAF Cc1c(Cc2c(CO)nc3c(C(=O)O)cc(N4CCOCC4)nn23)cccc1C(F)(F)F 1772609171 QPCSZDZDHHSVIP-UHFFFAOYSA-N 450.417 2.674 0 1 JFAF CCCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CO)Cc1ccccc1)[C@@H](C)CC 2356449104 AMGKYMHWPUSUDA-YLJDOISLSA-N 481.637 2.765 0 1 JFAF Cc1ccc(CNC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)cc1 15943514 QJAXJGBVJRFEDJ-OAQYLSRUSA-N 455.580 2.719 0 3 JFAF CCC1=C2CC[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@H]2[C@@]2(Cc3ccccc3)C(=O)N(CC3CC3)C(=O)N2C1=O 8679856 HBWAVAFNYAJUKQ-XYFFEVBTSA-N 489.572 2.920 0 1 JFAF O[C@@H]1CNCCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)C1 28817182 JIGUCXPMOHEAMU-HSZRJFAPSA-N 486.555 2.776 0 1 JFAF COc1cc([C@@H]2c3cc4c(c(OC(C)=O)c3C[C@@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC(C)=O 29325801 LDDLNAYISUBHBN-IFZYUDKTSA-N 484.457 2.760 0 1 JFAF COc1ccc2cc(S(=O)(=O)N[C@@H](CC(=O)O)C(=O)NCCc3ccccc3)ccc2c1Cl 29327474 SVWLHNSQUMGEPX-IBGZPJMESA-N 490.965 2.982 0 1 JFAF COc1ccc2nccc([C@@H](O)CN3CCC(NCc4ccc5c(c4)NC(=O)CO5)CC3)c2c1 38471374 ZSFFWCNXJDGECL-DEOSSOPVSA-N 462.550 2.862 0 1 JFAF O=C(O)Cn1nnc(-c2cnc(N3CC4(CCN(c5cc(F)ccc5Cl)CC4)C3)s2)n1 73222580 WACIANWZHIPPJR-UHFFFAOYSA-N 463.926 2.781 0 1 JFAF CCCCO[C@H]1C[C@@H](C(=O)NC[C@H](O)c2ccccc2)N(C(=O)c2cc(OC)ccc2OC)C1 82198007 IAZASQMMWIDNJY-PMVMPFDFSA-N 470.566 2.953 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccncc2)Oc2ncc(-c3ccncc3)cc2C1=O 95702478 CAVZYABTDLXFTB-STSQHVNTSA-N 475.549 2.531 0 1 JFAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c1cccs1)O2 95702825 GKXBEJMJFYANPG-IOEBQAGCSA-N 479.624 2.717 0 1 JFAF COC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3C(=O)N2C)O1 95888626 KNYLYJQRMIWZFE-RBDMOPTHSA-N 488.562 2.740 0 1 JFAF CC(=O)NC[C@H]1CN(c2cc(F)c(N3C[C@H]4[C@H](NC(=O)Nc5ccccc5)[C@H]4C3)c(F)c2)C(=O)O1 101465480 XSEZNBCOTLUZLH-LXGFNABISA-N 485.491 2.682 0 1 JFAF CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4C[C@H]5C[C@@H]4CN5)cn3)nc2n1C1CCCC1 118592612 LCQFIXPBRDGHGG-IEBWSBKVSA-N 474.569 2.573 0 1 JFAF C/C=C(/C)C(=O)O[C@@H]1/C(C)=C\[C@@]23O[C@@]2(C[C@H](C)[C@@H]3O)C(=O)[C@H](C)[C@H](O)[C@@H]2[C@H]([C@H]1OC)C2(C)C 169332377 BIIDYFNATFTPQL-ZKWDVHLWSA-N 462.583 2.586 0 1 JFAF CCCC(F)(F)c1cnc2c(c1)N(C(=O)CN1C[C@@H](C)NC[C@@H]1CN1CCCC1=O)CC2(C)C 219020376 OWKVMNZTKAZLGY-IEBWSBKVSA-N 477.600 2.882 0 1 JFAF C[C@H](O)[C@]1(O)CC[C@]2(O)[C@]3(O)CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)c3ccccc3)[C@]12C 255272823 VFALCBOSCAABGS-IQQRITFZSA-N 488.621 2.567 0 1 JFAF CCc1cc(=O)c2ccc(OCCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)cc2o1 299821968 CSWBNIWHNTXOOZ-UHFFFAOYSA-N 472.475 2.658 0 1 JFAF COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]2[C@@H]1CCC[C@H]2N1CC[C@H](O)C1 299824605 BEWAPTMRQKYOSC-DZJZLKLXSA-N 470.397 2.803 0 1 JFAF CC[C@H](c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1)n1cc(I)c(C)n1 587184227 FYUADLFUYJLKII-CYBMUJFWSA-N 473.340 2.922 0 1 JFAF COc1cccc2cc3c(nc12)C1(NCC3)c2c(N)ccc(N)c2C(=O)c2c(N)ccc(N)c21 963057151 LVEHAQTZDGHABE-UHFFFAOYSA-N 452.518 2.554 0 1 JFAF O=C(NCc1ncccc1F)c1csc(CCN2Cc3nc4ccccc4n3CC2=O)n1 1857601093 NEXFESZLFLOMRZ-UHFFFAOYSA-N 450.499 2.542 0 1 JFAF C[C@H]1CO[C@@]2(O[C@@H]3C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5C[C@@H](O)[C@]4(C)[C@]3(O)[C@H]2C)[C@H](O)C1 2356332872 JZDBCZCFQJSMPW-HXCZDMONSA-N 462.627 2.770 0 1 JFAF N=C(N)Nc1ccc2[nH]c3c(c2c1)C[C@]1(O)[C@@H]2Cc4ccc(O)c5c4[C@]1(CCN2CC1CC1)[C@H]3O5 8035138 VLNHDKDBGWXJEE-CQKJCSQGSA-N 471.561 2.878 0 1 JFAF COCCOC(=O)N1CCC([C@H](NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)C(=O)O)CC1 13863417 PYGZWPVJQNBFNS-NRFANRHFSA-N 492.550 2.705 0 1 JFAF O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1)[C@H](O)CCCc1ccc(O)c(O)c1 14643006 HTRDCDOLHCJPEC-UKDVSSAZSA-N 498.484 2.892 0 1 JFAF biogenic CC[C@@H](C)NCCc1c2c(nc3cc4c(cc13)OCO4)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(O)CC 26969725 AXVAJPLOZOOLDJ-LOKFHWFJSA-N 491.544 2.739 0 1 JFAF C[C@]12Oc3cc(-c4ccccc4)oc(=O)c3C(=O)[C@@H]1[C@@]1(C)CC[C@H](O)[C@@](C)(CO)[C@@H]1C[C@@H]2O 28760410 WFDQGTRGUDCCLC-BYCGNNFYSA-N 454.519 2.797 0 1 JFAF CN1C[C@H](C(=O)N2CCN(c3cccc(=O)n3C)CC2)C[C@@H]2c3cccc4[nH]c(Cl)c(c34)C[C@H]21 29038696 CVRHJJACAHBCKK-HGHGUNKESA-N 480.012 2.829 0 1 JFAF O=C(O)C[C@@H](Cc1cc(OCCc2ccc3c(n2)NCCC3)n(CCO)n1)c1ccc2c(c1)OCO2 34177056 QFUAOXPDMSSGEO-LJQANCHMSA-N 494.548 2.780 0 1 JFAF CCCC[C@H](C)[C@H]1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O1 40554677 ZKSLFHXTWGEITF-UCBRCEGISA-N 487.641 2.891 0 1 JFAF CN1CCN(c2nc(NCCS(=O)(=O)N(C)c3ccccc3)c3cc(Cl)ccc3n2)CC1 43206534 KVIRNGUKXLWHPN-UHFFFAOYSA-N 475.018 2.913 0 1 JFAF CN1C(=O)NC(=O)[C@]12Cc1cc3ccc(Cn4c(=O)n(-c5ccccn5)c5ccccc54)nc3cc1C2 49112507 NRHGKVLLFNKYDA-MUUNZHRXSA-N 490.523 2.803 0 1 JFAF CNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Nc4ccccc4OC)cc3C(=O)N2C)O1 95570004 BQRYVLDBBPBJAZ-PERKRYKHSA-N 482.537 2.856 0 1 JFAF CC(C)NC(=O)NCC[C@H]1CC[C@H](NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@H](CO)O1 95677661 URVFCIGKBRHLNA-PUHATCMVSA-N 491.610 2.763 0 1 JFAF COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)c1ccccc1)C[C@@H](C)[C@H](OC)CN(C)C2=O 95687878 FEXKEGJTJVQMKV-YDIMBITNSA-N 497.592 2.918 0 1 JFAF COc1ccccc1N1CCN(C(=O)[C@H]2[C@@H]3C=C[C@@]4(CN(Cc5ccccc5Cl)C(=O)[C@@H]24)O3)CC1 169367464 OGUUQDHXZFFBJJ-LUFNOOMBSA-N 493.991 2.979 0 1 JFAF O=C(Cc1ccccc1)N[C@H]1CC[C@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5 169692998 OVWRNTYBUBIDEH-JULZJJQXSA-N 460.574 2.684 0 1 JFAF Cn1ncc(NC(=O)c2nc(-c3c(F)cncc3F)sc2N)c1N1CC[C@@H](N)CC(F)(F)C1 169699483 PPNNWQOQDKJGHV-SECBINFHSA-N 484.483 2.614 0 1 JFAF Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@@H](O)C[C@H](F)C1 209924713 NDXVHHZIFSDYSH-WDEREUQCSA-N 466.489 2.956 0 1 JFAF CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)CCCC3)cc1 214177957 JSQPKDWJZHMHMC-HFBCXCLPSA-N 462.970 2.723 0 1 JFAF CCOP(=O)(CC(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@@H](CO)CC(C)C)OCC 299887868 ZOKDZQSQNDGOHT-YPAWHYETSA-N 498.557 2.962 0 1 JFAF CCOc1ccc(-c2nn(C(=O)[C@@H]3CCCN3S(C)(=O)=O)c(=O)c3ccccc23)cc1OCC 587670148 PBXLYEBOTUKKBN-IBGZPJMESA-N 485.562 2.925 0 1 JFAF COc1cc2ncnc(-n3[nH]c(-c4ccccn4)nc3=N)c2cc1OCCCN1C[C@@H](C)O[C@H](C)C1 653689433 OVVVCCFJRNGOFS-IAGOWNOFSA-N 490.568 2.572 0 1 JFAF Cc1nc2c(OCc3c(F)cccc3F)cccn2c1C(=O)N[C@](C)(CO)c1cncnc1 1772606144 SHENQLPOTMNISN-HSZRJFAPSA-N 453.449 2.927 0 1 JFAF CC1=C[C@H](CNS(=O)(=O)Cc2ccccc2)[C@H](C(C)C)C[C@H]1CC(=O)NCCN1CCOCC1 2356622414 FWYGXYNPFKFXSC-GVAUOCQISA-N 491.698 2.799 0 1 JFAF CSc1cccc(NC(=O)NC[C@H]2C[C@H]3CCN2C[C@H]3CN2CCN(c3ncccn3)CC2)c1 2356675808 FXGIQJBRWHWKIR-KCZVDYSFSA-N 481.670 2.853 0 1 JFAF COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12 2356761640 SULMLOVGLFJYEB-KHYDEXNFSA-N 466.692 2.842 0 1 JFAF CCOC(=O)C[C@H]1CN(CCCCn2c(=O)cc(Nc3ccc(C)c(CC)c3)[nH]c2=O)CCO1 13522426 VUHRDTJYEFOBHG-NRFANRHFSA-N 472.586 2.585 0 1 JFAF CCOc1ccc(CCNC(=O)c2cc(Cl)ccc2OC)cc1S(=O)(=O)NC(=S)NC 13558413 ICDVHKDROYVZJR-UHFFFAOYSA-N 486.015 2.502 0 1 JFAF COc1cc(/C=C\C(=O)NCCCNCCCCNC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O 14712773 IGHVUFYLAJSILE-UQXQTEIVSA-N 497.592 2.834 0 1 JFAF endogenous,in-man CCNC(=O)[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 26737847 BPXWVGIUHNBIKO-VJBWXMMDSA-N 469.582 2.552 0 1 JFAF COc1ccccc1-n1c(=O)[nH]c2cc(C(=O)NCCCN3CCCC[C@@H]3C)ccc2c1=O 28640741 AQEXRNCWNJOUHF-KRWDZBQOSA-N 450.539 2.682 0 1 JFAF Cc1c(Cl)c(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@@H]3[C@H](C=C(CO)[C@]12O)CC(C)(C)[C@@H]3O 34445678 PBSFHHQIJGTBQH-NDVLAHOZSA-N 452.931 2.682 0 1 JFAF endogenous,in-man COc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1 34801550 ISFISVRENUICCC-NRFANRHFSA-N 472.563 2.774 0 1 JFAF C[C@H]1C[C@@]23C[C@@H]4C(C)(C)[C@@]5(C[C@]4(CN2C1=O)N(C)C3=O)C(=O)Nc1c5ccc2c1C(=O)CC(C)(C)O2 36378655 OCDHXMNIGVKHJP-UJAOAPHJSA-N 491.588 2.888 0 1 JFAF CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccccc1-c1ncccn1)C1CCCCC1 62241991 JVEUWDBVAHOBCS-TZYHBYERSA-N 492.624 2.746 0 1 JFAF CCCCO[C@H]1C[C@@H](C(=O)NCCc2ccc(OC)c(OCC)c2)N(C(=O)c2cnccn2)C1 82200549 JMXUKUDXXMJPFC-FPOVZHCZSA-N 470.570 2.643 0 1 JFAF CC[C@@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)CC(C)(C)C)CC3 82201366 UGLBXOVLNUMNJR-KRWDZBQOSA-N 485.629 2.854 0 1 JFAF CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CCSC 82236222 PWSJRJWFLZJSSY-VXKWHMMOSA-N 490.670 2.600 0 1 JFAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@@H]1CN(C)C(=O)C1CCOCC1 95703089 OKVFVEXXRJHKKI-AXHZCLLHSA-N 481.593 2.854 0 1 JFAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(Br)cnc2O[C@H]1CN(C)C(=O)c1ccccc1 95709370 QJXLJEOGBJKYIM-DOXZYTNZSA-N 476.371 2.836 0 1 JFAF COc1cccc(-c2ccc3c(c2)O[C@H](CN(C)C(C)=O)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)c1 95726348 XJGBZFHRVIZGKI-SAHWJRBASA-N 476.595 2.609 0 1 JFAF COc1ccccc1S(=O)(=O)N1CC[C@@H]2[C@H](CO)Nc3ccc(Br)cc3[C@@H]21 95878545 QQPJOJQTZRQVKX-ACWOFJMJSA-N 453.358 2.996 0 1 JFAF COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N[C@@H](C)c3ccccc3)O[C@H](CO)[C@H]1O2 95902079 ALLGXHRZPBERLG-NRWGMYOFSA-N 454.523 2.533 0 1 JFAF COc1ccccc1NC(=O)N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(Cl)cc2)O[C@@H]1CO 95904948 GSAJLXJRPSGHOX-LDQXTDLNSA-N 498.001 2.747 0 1 JFAF CCNC(=O)Nc1ccc(-c2nc(N3C[C@H]4CC[C@H](C3)O4)c3cnn(CCN(C)C)c3n2)cc1 101300405 CVMBXWIKSOMGQU-RTBURBONSA-N 464.574 2.564 0 1 JFAF C[C@H]1CN(c2ncc(C(=O)NC3[C@H]4CC5C[C@@H]3CC(O)(C5)C4)c([C@H]3CCCO3)n2)C[C@@H](C)O1 103247118 NXWVVBLDHYPTTK-DTAJDWKDSA-N 456.587 2.611 0 1 JFAF Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2ccccc2)[C@@H](N2CCC2)C3)c1 114196942 AYLMICVUEAJFFO-ZEQRLZLVSA-N 466.607 2.734 0 1 JFAF CC1(C)OC[C@H](COc2ccc(F)cc2[C@H]2CCCN2c2ccn3ncc(C(N)=O)c3n2)O1 169704272 JDIGZDKHSLPKGP-MAUKXSAKSA-N 455.490 2.839 0 1 JFAF COC(=O)[C@]12CC3=CC[C@@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]4[C@H]3Cc3ccccc3[C@@H]1CNC2=O 254046262 CBGOQGMNZODPOT-HXIQNNBDSA-N 470.525 2.758 0 1 JFAF CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cccc(Br)c4[nH]3)CC2)CC1 586956072 SELQHNNQCYQXES-UHFFFAOYSA-N 484.420 2.638 0 1 JFAF CC(C)(C)OC(=O)N[C@]1(c2nc3ccc(S(N)(=O)=O)cc3[nH]2)[C@@H]2CCCO[C@@H]2C1(C)C 587238325 CCLKLOPDMLIFNB-QTPGKHNVSA-N 450.561 2.765 0 1 JFAF COc1cc(OC)c2c(c1)C(=O)N(C)C(=O)[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587580324 BZJKGHVVUSECCP-CJFMBICVSA-N 461.426 2.879 0 1 JFAF CCCN1C(=O)N[C@@]2(O)[C@@]1(O)c1ccccc1[C@@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 587776688 YDOWBPUPIKDYAF-ZEVDTHRHSA-N 476.346 2.649 0 1 JFAF Nc1noc2ccc(CCOc3cc(F)c(S(=O)(=O)Nc4ncns4)cc3F)cc12 653883176 WFERKGMSGOZNTR-UHFFFAOYSA-N 453.452 2.962 0 1 JFAF C[C@H](N1C(=O)C(=O)N(Cc2cccc(Cl)c2)C1=O)[C@@]1(C)N[C@H](C(=O)O)Cc2cccc(F)c21 962891598 CCQFDFYBIKKYIP-BDDWHMIVSA-N 473.888 2.673 0 1 JFAF COC(=O)CCCNCCC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2 1857589623 TVJVWBQXLGTUII-UHFFFAOYSA-N 459.597 2.937 0 1 JFAF CCNC[C@](O)(CCCCCCC[C@@H]1C=CN2[C@@H](C1)[C@H](N1CC=NC1)C[C@@H](O)[C@H]2C)CC(=O)O 2356868208 WZKRQLJCCGONMC-KTPHIEJFSA-N 478.678 2.602 0 1 JFAF C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)Cc1ccc(C(F)(F)F)cc1 61946319 DMKVVNQLOZTLAB-NPPFBWRTSA-N 497.562 2.953 0 3 JFAF O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCC(n2c(=O)oc3ccccc32)CC1 26496468 ZZNMPZNCGBNJBR-UHFFFAOYSA-N 455.536 2.856 0 1 JFAF CCOc1ccc(/C=C/C(=O)N2CCN(c3nc(N)c4cc(OC)c(OC)cc4n3)CC2)cc1 27423937 CNVFCNLHYXFMLI-JXMROGBWSA-N 463.538 2.990 0 1 JFAF O=C(Cc1c(Cl)ccc(NCC(F)(F)c2ccccn2)[n+]1[O-])NCc1ncccc1F 28523003 GDIYWCWAJIGIBW-UHFFFAOYSA-N 451.836 2.965 0 1 JFAF NC(=O)c1cc(-c2ccccc2)cc2c(C3CCN(S(=O)(=O)CCN4CCOCC4)CC3)c[nH]c12 35985691 IBHBSLBQSHEYEW-UHFFFAOYSA-N 496.633 2.775 0 1 JFAF CC(=O)c1ccc2c(c1)N(C[C@@](O)(Cn1cncn1)c1ccc(Br)cc1)C(=O)CO2 45369140 WTQRZQSSLZDCDZ-NRFANRHFSA-N 471.311 2.557 0 1 JFAF CCc1cn([C@@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(O)c(OC)c3)[C@H]3C(=O)OC[C@H]23)OCO4)nn1 71295293 ZPULXJOUYVMUSV-AZIXLERZSA-N 479.489 2.816 0 1 JFAF CCOC(=O)[C@H](CCc1ccccc1)[S@@](=O)[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21 73224368 UOQBBOUITFIGTK-CSHGBNRMSA-N 463.596 2.932 0 1 JFAF CC(=O)NCSC[C@H](NC(=O)c1csc(Nc2ccccc2)n1)C(=O)N1CCCCC1 82084313 BTADFAJMJPCRRQ-SFHVURJKSA-N 461.613 2.824 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2ccc(NC(=O)Cc3ccccc3)cc2CC1=O 95773189 JBVBOWITYGWLQD-IMWIBFENSA-N 453.583 2.578 0 1 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)C3CC3)ccc2O[C@@H]1CN(C)Cc1ccncc1 95853939 TULYPDHKYFINOR-MPCDZSKCSA-N 480.609 2.711 0 1 JFAF COC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NS(=O)(=O)c4ccccc4F)cc3C(=O)N2C)O1 95889480 ZVEHYANGAJNEBI-XFQXTVEOSA-N 492.525 2.570 0 1 JFAF CC(C)NC(=O)NCC[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(-c3ccccc3)cc2)[C@H](CO)O1 95906740 OYEADQWYXXGUDV-PMVMPFDFSA-N 475.611 2.638 0 1 JFAF CO[C@H]1[C@@H]([C@H](CC(N)=O)N(C(=O)Nc2ccc(C)cc2)c2ccco2)O[C@@H]2OC(C)(C)O[C@H]12 103296615 OFXBEWCFVQWDOO-FZHKGVQDSA-N 459.499 2.762 0 1 JFAF COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1C(=O)O 139675141 AZIYBLSQVBVTEA-HOTGVXAUSA-N 479.537 2.849 0 1 JFAF O=C1NCc2cc(-c3[nH]ncc3CN3CCN(c4ccc(C(F)(F)F)cn4)[C@H](CO)C3)ccc2O1 144051036 ULUSYFMYSOOJCN-SFHVURJKSA-N 488.470 2.776 0 1 JFAF COC(=O)[C@H](N[P@](=O)(OC[C@H]1C=C[C@@H](n2cc(C)c(O)nc2=O)O1)Oc1ccccc1)C(C)C 299812273 MWYOTFYZEYNJJL-VHJOERAISA-N 493.453 2.702 0 1 JFAF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cccc(S(N)(=O)=O)c2[nH]1 586938695 XQVJZPQZAAFDEI-HNNXBMFYSA-N 468.626 2.600 0 1 JFAF C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5cncnc5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1 587176463 LGASLEONISSHSC-PHIMTYICSA-N 466.496 2.717 0 1 JFAF Nc1ccc(Cc2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)cn1 587254827 QFTXULFBUYFHEB-UHFFFAOYSA-N 466.484 3.054 0 1 JFAF N=C(NCc1cccc(Cl)c1N1CCCCC1)NC(=O)c1ccc(C[C@H](N)C(=O)O)cc1 653849895 NLXMUEHMZUMRNO-IBGZPJMESA-N 457.962 2.739 0 1 JFAF CC(=O)c1ccc2c(c1)[C@]1(CC(=O)NC[C@H]1C1CCOCC1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962634970 NIXINOLNKBKFBJ-WOVHNISZSA-N 486.565 2.894 0 1 JFAF COc1ccc([C@H]2c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)c(OCc2ccccc2)c1 963202269 IRJFBADLWYCESC-HFMPRLQTSA-N 458.518 2.845 0 1 JFAF CN[C@H](C)C(=O)Nc1cc(-c2nc(C)nc3c(C)nn(C)c23)cc(NC(=O)c2ccc(Cl)cn2)n1 1772578910 YCZXNWIFFVKUST-GFCCVEGCSA-N 493.959 2.889 0 1 JFAF CC(C)[C@H](NC(=O)[C@H](N)C(C)C)C(=O)Oc1ccc(CCC(=O)c2cc(O)ccc2O)c(O)c1 1857536922 KXTZARDJAZFJMG-PKTZIBPZSA-N 472.538 2.648 0 1 JFAF O=c1oc2ccccc2c2nn(CN3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)cc12 1857543078 ASBPXYDMJRHBDH-UHFFFAOYSA-N 458.927 2.760 0 1 JFAF CC=C(C)C(=O)O[C@H]1C[C@@]2(OC(C)=O)O[C@@]1(C)CCC1=C(COC(C)=O)C(=O)O[C@@H]1C=C2C 2356687701 YJALUVZAAUZICK-CDPNLFKUSA-N 462.495 2.828 0 1 JFAF COc1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)NCc2ccc(F)cc2F)c1 95603698 WPBLOHMAGSMBAV-VXKWHMMOSA-N 471.504 2.885 0 3 JFAF COC(=O)[C@@]12CC[C@@](C(=O)OC)(Cc3c(c4ccccc4n3S(=O)(=O)c3ccccc3)C1)C2=O 1654766 HXWVIOWWKCGNNQ-LOSJGSFVSA-N 481.526 2.659 0 1 JFAF CCc1c(COc2ccc(CCc3nnn(CCCc4nnn[nH]4)n3)cc2)ccc(C(C)=O)c1O 13824197 GWDFJKLTMLWEKJ-UHFFFAOYSA-N 476.541 2.654 0 1 JFAF Cc1nn(C)c(Cl)c1S(=O)(=O)N[C@H]1CCN2C(=O)N(c3ccc(C(C)C)cc3)C(=O)[C@H]2C1 25175147 OIPULOGNIWVXDZ-DOTOQJQBSA-N 479.990 2.783 0 1 JFAF biogenic Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCCCCNC(=O)[C@H](N)Cc1c(C)cc(O)cc1C 26947077 RRGJXNYBDGUXGY-WMPKNSHKSA-N 498.668 2.564 0 1 JFAF CN(CCN1CCN(c2c(F)cc(F)cc2F)CC1)c1cc2nc(-c3ccco3)nn2c(N)n1 28387104 AWZBLJMDHCKOOF-UHFFFAOYSA-N 472.475 2.642 0 1 JFAF COc1ccc(C(=O)CN2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn5c4c3OC[C@@H]5C)CC2)cc1 28712699 WKYHYSKMXBYEMG-HNNXBMFYSA-N 495.507 2.806 0 1 JFAF CCc1nn(CCOCC(F)(F)F)c2c(Nc3cccc(C)n3)nc(N3CCNCC3)nc12 34631487 OVLZJPISKIFEAA-UHFFFAOYSA-N 464.496 2.824 0 1 JFAF Cc1cn(C[C@H]2CN(c3ccc(N4CCN(C(=O)C5CCCC5)CC4)c(F)c3)C(=O)O2)nn1 43122360 ZTKXDWVYPLSZDO-IBGZPJMESA-N 456.522 2.590 0 1 JFAF O=C(NCc1ccc(-c2csnn2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1cccc(Cl)c1 71332463 SPQHREUOQGSXDC-NJDAHSKKSA-N 486.981 2.560 0 1 JFAF CC(=O)N1CCN(C(=O)c2cnc(N3CCOCC3)nc2-c2ccc(-c3ccccc3)cc2)CC1 82153946 DOYWFINQHHTWRC-UHFFFAOYSA-N 471.561 2.952 0 1 JFAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3F)cnc2O[C@H]1CN(C)C(=O)C1CC1 95701957 HXCJYPNXRWMJPJ-DMPWYTOCSA-N 455.530 2.976 0 1 JFAF COc1ccc(-c2nnn(CC(=O)N(CC(=O)N3CCCCC3)C3CCCCC3)n2)cc1OC 95755291 LYQUSYNMLDLOMX-UHFFFAOYSA-N 470.574 2.531 0 1 JFAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1cccnc1)CC31CCN(C(=O)CN(C)C)CC1 95796318 LLJGYIGREYFTNE-QHCPKHFHSA-N 477.609 2.543 0 1 JFAF Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C)O2 95856920 TWUMLXAFJYWUKN-JZKQVHKSSA-N 459.547 2.717 0 1 JFAF CN1CCN(C(=O)C[C@@H]2C[C@H]3c4cc(NC(=O)Nc5ccccc5F)ccc4O[C@H]3[C@H](CO)O2)CC1 95900025 VLPDSNLVMNITGA-CKRMUJODSA-N 498.555 2.628 0 1 JFAF O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN([C@H]2CC[C@](O)(c3ccccn3)CC2)C1 102951755 DEVTYEWCSUXPPX-YOSAUDMPSA-N 490.526 2.851 0 1 JFAF CCOc1ccc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCCN2CCN(C)CC2)cc1 104186689 DJGRSHGJQVZDQW-UKILVPOCSA-N 450.583 2.931 0 1 JFAF CN(C)C(=O)c1cc2cnc(Nc3ccc(CN4CCN(C)C(=O)C4)cn3)nc2n1C1CCCC1 117720123 FHORSJIPZBZKHK-UHFFFAOYSA-N 476.585 2.661 0 1 JFAF Cc1nc(-c2cn3c(n2)-c2cc([C@@H](C)N4CCN(C(C)(C)CO)CC4)ncc2OCC3)n(C(C)C)n1 204423834 NNOZRJNRKIIEFG-GOSISDBHSA-N 494.644 2.935 0 1 JFAF CN(C)S(=O)(=O)n1nc(C(F)(F)F)cc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587554059 GPXVQVRJKDFIQY-VQIMIIECSA-N 483.424 2.965 0 1 JFAF O=C(c1cccc(C(F)(F)F)c1-n1nccn1)N1CCOC[C@H]1Cc1cccc(-n2nccn2)c1 1772580833 KJXCOZMMUXZQGE-GOSISDBHSA-N 483.454 2.951 0 1 JFAF Cn1cc2c(n1)CN([C@@H]1Nc3c(C(N)=O)cccc3[C@@H](NCc3c(F)cccc3C(F)(F)F)N1)C2 1857758134 QGDJLBVPXWMNMJ-FCHUYYIVSA-N 489.477 2.780 0 1 JFAF OC[C@H]1[C@H](Cc2ccnc(-c3cccc(C(F)(F)F)c3)n2)[C@@H](NC2CCOCC2)C[C@H]1O 2356779269 PLXVZWZZOUBBIG-XSDIEEQYSA-N 451.489 2.831 0 1 JFAF O=C(NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1CCN(c2ccccc2)CC1)c1ccc2c(c1)OCO2 2356827388 HQEXKRAMATVMHX-BKULYWANSA-N 462.594 2.678 0 1 JFAF Cc1c(Cl)c(O)cc(O)c1C(=O)OCC1=C[C@@H]2CC(C)(C)[C@H](O)[C@@H]2[C@]2(C)C[C@@H](O)[C@@]12O 2356876027 ZHDYKDCHZLIRCP-SGLBTFRRSA-N 452.931 2.682 0 1 JFAF COc1cc([C@@H]2c3cc4c(c(OC)c3[C@H](OC(C)=O)[C@@H]3COC(=O)[C@H]32)OCO4)cc(OC)c1OC 14510481 HJQLSMCJAZKMGU-AZVUBCEASA-N 486.473 2.989 0 1 JFAF biogenic NC[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@@H]1c1ccc(N)cc1 27420925 WDJPZXPQVJRIGU-IUODEOHRSA-N 469.492 2.656 0 1 JFAF O=C(NC(=S)NC1CCN(C[C@H](O)[C@H]2COc3ccccc3O2)CC1)c1ccc(Cl)cc1 27991533 QUQYDYPCWMHMQD-GHTZIAJQSA-N 475.998 2.610 0 1 JFAF Cn1nc(C[C@H](CC(=O)O)c2ccc3c(c2)OCO3)cc1OCCc1ccc2c(n1)NCCN2 34209301 AHZHHMWUUGETMN-MRXNPFEDSA-N 465.510 2.804 0 1 JFAF C[C@H](C(=O)NC1[C@H]2CC3(O)C[C@@H]1CC(F)(C2)C3)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 35087380 UNJXSHLBIKAOCS-IJVZUTENSA-N 470.511 2.759 0 1 JFAF OC[C@H]1O[C@@H](c2cc(Cc3ncc(-c4ccc(F)cc4)s3)c(Cl)cc2F)[C@H](O)[C@@H](O)[C@@H]1O 71281445 LJXXIGBMAKOUJN-OSKXVONFSA-N 483.920 2.847 0 1 JFAF COc1cc(-c2nc(N(C)CC(C)C)ncc2C(=O)N2CCN(C(C)=O)CC2)cc(OC)c1OC 82144051 RIORQYPDEDGBTM-UHFFFAOYSA-N 485.585 2.566 0 1 JFAF CN1CC(=O)N2[C@@H](c3ccc4c(c3)OCO4)c3[nH]c4ccc(Br)cc4c3C[C@@H]2C1=O 84614596 CFIZJZBEOACAAK-IERDGZPVSA-N 468.307 2.974 0 1 JFAF Cc1c(-c2ccc(=O)n(Cc3ccccc3)n2)c2cc(S(C)(=O)=O)ccc2n1CC(=O)O 95564013 LFXRFCDKEOYNQO-UHFFFAOYSA-N 451.504 2.710 0 1 JFAF CC(=O)N(C)C[C@H]1Oc2cc(-c3ccccc3C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 95710656 SBRSTLXPAMECHB-IEGUWTFLSA-N 460.596 2.909 0 1 JFAF O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccc2c(c1)OCO2 95900534 LBWAYGFZRYCTOK-UZTLAZMVSA-N 494.544 2.855 0 1 JFAF O=C(C[C@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@@H](CO)O1)NCC(F)(F)F 95901398 OHPNSDNDCYCDHK-IHMNZUQTSA-N 471.476 2.814 0 1 JFAF CC(C)(O)[C@@H]1CC(=O)[C@]2(C)[C@@H](CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@]432)[C@@]1(C)[C@@H](O)CC(=O)O 100778450 OZOFRBKHLATMMU-LDAIPWPTSA-N 490.549 2.640 0 1 JFAF endogenous,in-man COC(=O)[C@]12CN(C)C[C@@](C(=O)OC)(C1=O)[C@@H](c1cccc(C)c1)N(C)[C@H]2c1cccc(C)c1 100864358 AVWRCQVFTFTWCN-ZKBLBJRCSA-N 464.562 2.865 0 1 JFAF CNC(=O)c1cc(C(=O)Nc2c(C)cc(Cl)cc2C(=O)NOC)n(-c2ncccc2Cl)n1 103175319 CLPXEWFLPVFLJF-UHFFFAOYSA-N 477.308 2.786 0 1 JFAF Cc1cc(Nc2ncc(F)c(N[C@H]3[C@@H]4C=C[C@H](C4)[C@@H]3C(N)=O)n2)ccc1N1CCN(C)CC1 113642263 KSOVGRCOLZZTPF-RFZJPIJTSA-N 451.550 2.507 0 1 JFAF Cc1ccc2[nH]c(-c3ncsc3N3CCN(C(=O)Cn4c(=O)n(C)c5ccccc54)CC3)nc2c1 143841802 JWULMZFPLLBNIC-UHFFFAOYSA-N 487.589 2.997 0 1 JFAF CCOC(=O)[C@@H]1[C@H](c2ccsc2)N(N=O)[C@H](c2ccsc2)[C@@H](C(=O)OCC)S1(=O)=O 169306018 VLRFWCWPRLFTPR-FZKCQIBNSA-N 472.566 2.867 0 1 JFAF CCOc1ccc(Cc2cc([C@@H]3O[C@H](SC)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)OCO3)cc1 214200518 HBTBVDCDESHQFR-ZBHHGKBUSA-N 468.955 2.901 0 1 JFAF CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4C[C@H]5CC[C@H]4[C@@H]5O)cn3)nc2n1C1CCCC1 218959706 QICVRJZXUPFOPS-GTCCEBARSA-N 489.580 2.982 0 1 JFAF N#Cc1cc(-c2ccnc(Nc3ccnc(CN4CCOCC4)c3)n2)cnc1N1CC[C@H](F)C1 221113902 UYZYBWLBXPPMSC-IBGZPJMESA-N 460.517 2.929 0 1 JFAF CC(=O)Nc1ccc(-c2nc(C(=O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@H](F)CO3)cs2)cn1 221444619 OCFGAVLQLPZNNT-CPUCHLNUSA-N 473.534 2.666 0 1 JFAF C[C@H](NC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1cnccn1)[C@@H](O)c1ccccc1 299873954 APKUWIFNJMIWMY-IZSMGAQTSA-N 466.582 2.895 0 1 JFAF CCOP(=O)(CC(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@@H](CO)[C@H](C)CC)OCC 299884649 UERUXVBMIPSSTB-PSWRPDDJSA-N 498.557 2.962 0 1 JFAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(-c4ccc(N)c(N)c4)cc3[nH]2)[C@@H](C)O)cc1 586934321 FUZYRIMUAVIYAY-MCMMXHMISA-N 467.551 2.803 0 1 JFAF Cc1c(NS(=O)(=O)c2ccc3nc([C@@H](N)C(C)C)[nH]c3c2)c(=O)n(-c2ccccc2)n1C 587258472 DBHJAJHATSHZBH-IBGZPJMESA-N 454.556 2.817 0 1 JFAF CN1C(=O)[C@H](c2ccc3c(O)nc(O)nc3n2)C(=O)[C@H]2c3c[nH]c4cccc(c34)C[C@@H]2C1(C)C 587554225 HGCFXGAXVVWXPW-ZOCIIQOWSA-N 457.490 2.777 0 1 JFAF COC(=O)[C@]1(CC(=O)c2cccn2C)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962927633 WTYAVPOBGWUICD-NBGIEHNGSA-N 464.474 2.763 0 1 JFAF O=C1C[C@@](O)(C(F)(F)F)c2c(n[nH]c2C2CCN(c3ccc(C(F)(F)F)nn3)CC2)N1 1857556494 DSRQITPFNBNFCV-HNNXBMFYSA-N 450.343 2.695 0 1 JFAF c1cn2cc(-c3ccc4c[nH]nc4c3)[nH]c(=Nc3ccc(N4CCN(C5COC5)CC4)cc3)c2n1 1911576777 LAQJKWBSUVOPDH-UHFFFAOYSA-N 466.549 2.959 0 1 JFAF CCOC(=O)N1CCC(N2Cc3cccc(C(=O)NC[C@@H]4CCN(CC(C)C)C4)c3C2=O)CC1 6577582 JKIWFSPGYAUEPD-IBGZPJMESA-N 470.614 2.971 0 3 JFAF C[C@@H]1Sc2ccc(S(=O)(=O)N3CCC(C(=O)NCc4ccccc4)CC3)cc2NC1=O 15942773 PSTXFBNDALDHAQ-HNNXBMFYSA-N 459.593 2.836 0 3 JFAF COc1ccc(C(=O)N2CCC[C@H]2C(=O)N2CCC[C@@H]2C(=O)NCc2ccccc2)cc1F 198922063 IEDTZEQUZKHHQO-RTWAWAEBSA-N 453.514 2.746 0 3 JFAF C[C@H]1CCCCC[C@@H](O)C(=O)[C@H](S[C@H]2CC(=O)O[C@H](C)CCCCC[C@H](O)C2=O)CC(=O)O1 14636825 NUPJXSWNOKBNII-UIQSMRFCSA-N 486.627 2.889 0 1 JFAF CN1C(=O)[C@]23C[C@H]4C(C)(C)[C@@]5(C[C@@]41CN2CC[C@@]3(C)O)C(=O)Nc1cc2c(cc15)OC(C)(C)C=CO2 40866370 NERDPEDPLXOGNU-MAWBUHMLSA-N 493.604 2.796 0 1 JFAF CCCCOCCCNC(=O)[C@H]1C[C@@H](OCCCC)CN1C(=O)CN(C)C(=O)c1ccccc1 82199237 RQJRNQVYEFXYSZ-DHIUTWEWSA-N 475.630 2.868 0 1 JFAF C[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 82237163 MRKJCWBIJLPYOT-ZYLNGJIFSA-N 490.604 2.796 0 1 JFAF CC[C@@]1(O)CC[C@@H]2[C@H]3C=C[C@]4(CCC[C@@H]1N24)[C@@H]1C(=C3)O/C(=C2/OC(=O)C(CO)=C2OC)[C@H]1C 85532510 YOTQSKNCJAQPKU-SZGPCZAISA-N 455.551 2.910 0 1 JFAF biogenic,in-vitro CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2OC[C@H](C)NC[C@H]1C 95688277 UUESXPWBZHXRCP-IEGUWTFLSA-N 475.611 2.889 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@@H](C)N(C(C)=O)C[C@@H]1C 95689068 XSWCXHAXMDYWQG-SMASLZHESA-N 472.542 2.588 0 1 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccc4c(c3)OCO4)ccc2O[C@@H]1CN(C)C 95832606 SDAYGLQUWQUXBV-HOZJOUCCSA-N 498.580 2.770 0 1 JFAF CCCNC(=O)N1CCC2(CC1)CN(C(=O)CC)[C@@H](CO)c1c2c2ccc(OC)cc2n1C 95867407 RJSMJAWNEJTFID-FQEVSTJZSA-N 456.587 2.926 0 1 JFAF CNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4ccc(F)cc4)cc3C(=O)N2C)O1 95888723 XSYZRIRFQCAOIM-FBBABVLZSA-N 470.501 2.986 0 1 JFAF NC(=O)[C@]12C[C@@H]3C[C@H](C[C@H](C1)[C@H]3NC(=O)C1(N3CCN(c4ccc(C(F)(F)F)cn4)CC3)CC1)C2 100066664 TZQSUCROPTURHG-KEJONSNASA-N 491.558 2.551 0 1 JFAF NC(=O)/C=C/c1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c3cc(F)ccc3n(CCC3CC3)c1=O)N2 102014254 JLZKCYBREGQBPD-XBXARRHUSA-N 496.520 2.706 0 1 JFAF O=C(c1nn2c(C(F)(F)F)cc(C3CC3)cc2c1Cl)N1CCN([C@H]2C[C@H]3C[C@H]3[C@H]2O)C(=O)C1 103246483 MVIDQQZWMHRXFV-LNFCAHBASA-N 482.890 2.938 0 1 JFAF Cn1cc(-c2cn(-c3ccnc4c3c(C(F)(F)F)nn4-c3ccc(C(N)=O)cc3N)cn2)cn1 169703561 MWWORIMMJKNPFS-UHFFFAOYSA-N 467.415 2.707 0 1 JFAF O=C(NC[C@@H](c1cnc(C(F)(F)F)nc1)N1CCC(F)(F)CC1)[C@@H]1COc2ncccc21 205623042 WKQXOBVXZVHDBY-CABCVRRESA-N 457.403 2.955 0 1 JFAF CC(C)C[C@H]1NC(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)[C@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O 238750722 GLEAVNMWEMDRQC-JMIIAVEFSA-N 486.657 2.792 0 1 JFAF Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)C(C)(C)F)CC2)c1F 299828195 HKJDCMBBABRWKS-UHFFFAOYSA-N 470.498 2.633 0 1 JFAF O=C(O)Cc1c(CC(=O)O)c(O)n(-c2ccc(F)c(C(=O)OCc3ccccc3)c2F)c1O 587943714 OPABFYVMSQYUFS-UHFFFAOYSA-N 461.373 2.778 0 1 JFAF CCCn1nc(C(=O)OC)cc1[C@H]1c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963140162 JJDOMQLKNHYMKH-GJZGRUSLSA-N 450.517 2.872 0 1 JFAF COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCCN1CCN(C)CC1 1772616105 UEJAYHMNNSFICA-UHFFFAOYSA-N 474.675 2.983 0 1 JFAF CN[C@@H](C)C(=O)Nc1cc(-c2ncnc3c(C)nn(C)c23)cc(NC(=O)c2ncc(Cl)cc2C)n1 1772637751 ALNLPAIJAAORAJ-ZDUSSCGKSA-N 493.959 2.889 0 1 JFAF CC(=O)N[C@H]1CC[C@H](Nc2ncnc3c2ncn3[C@H]2C[C@@H](NC(=O)c3cccc(C)n3)C2)CC1 1772646022 HHZHUPXWPPYGEU-UGLKCIBTSA-N 462.558 2.522 0 1 JFAF O=C(C[C@@H]1C[C@@H]2O[C@H](CNCc3ccccc3C(F)(F)F)[C@@H](O)[C@H]2O1)NCc1ccc(F)cc1 2356288428 DGPISPHFCWTVEY-OBFXIHLUSA-N 482.474 2.926 0 1 JFAF CC(C)[C@H](O)CC[C@@H](C)[C@@H]1CC(=O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356385054 HHISQTCEBVYNHD-DBQPZOPSSA-N 466.659 2.675 0 1 JFAF O=C(C1=CNN2C1=N[C@@H](c1cccs1)C[C@H]2C(F)(F)F)N1CCN(C(=O)c2ccco2)CC1 104013426 CINQEOPXZOPSJP-PBHICJAKSA-N 479.484 2.804 0 3 JFAF Cc1cc(C)c2c(c1)C(=O)N([C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](C)C(=O)N2 755936 IKGJKYBDSOPMIP-XUZZJYLKSA-N 492.620 2.536 0 1 JFAF CN(C(=O)[C@H](Cc1ccc([C@H](N)NN)cc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1 19172660 ORNFGJQVFPEQTQ-LOSJGSFVSA-N 495.649 2.551 0 1 JFAF COc1ccc(-c2cn3nc(N4CCC[C@@H](C(=O)NCCCN5CCOCC5)C4)sc3n2)cc1 20531947 YZCHVCVXEPUZBB-LJQANCHMSA-N 484.626 2.521 0 1 JFAF O=C(Cc1cccs1)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(NS(=O)(=O)c2cccs2)c1=O 25225215 CDXWGUPCGBGTAN-CABCVRRESA-N 475.617 2.961 0 1 JFAF biogenic Cc1cc(C(=O)NCCc2ccc(S(=O)(=O)N3CCN(C4CCCCC4)C3=N)cc2)no1 28094663 KLNVCMVGCIPCJC-UHFFFAOYSA-N 459.572 2.529 0 1 JFAF CNC(=O)c1cnc(Nc2ccc(OC[C@H](O)CN(C)C)cc2)nc1Nc1cccc(OC)c1 45302304 MWFDPISUNBZGAU-GOSISDBHSA-N 466.542 2.633 0 1 JFAF O=C(O)Cn1nc2n(Cc3ccc(C(Cl)(Cl)Cl)cc3)c3ccccc3n2c(=O)c1=O 49070688 CBPBLJRUDFCSAG-UHFFFAOYSA-N 467.696 2.771 0 1 JFAF O=c1n(-c2ccc(Cl)c(Cl)c2)cnn1C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 72176573 FCSFNFOOGABAGC-IBGZPJMESA-N 467.263 2.799 0 1 JFAF COc1ccccc1N1CCN(CCN(C(=O)C23C4C5C2C2C3C4C52CF)c2ccccn2)CC1 73140433 PJPXYNKEROPCAD-UHFFFAOYSA-N 474.580 2.953 0 1 JFAF CCCCO[C@H]1C[C@H](C(=O)NC[C@H](O)c2ccccc2)N(C(=O)CP(=O)(OCC)OCC)C1 82198737 JZHCEAJDLRJCJI-HBMCJLEFSA-N 484.530 2.889 0 1 JFAF CCC[C@@H](C)C(=O)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(=O)N[C@@H](CC)COC)C1 82201521 DEWVAUHXPGMGTG-AEFFLSMTSA-N 485.629 2.854 0 1 JFAF O=C(N[C@@H]1CO[C@@H]2[C@H](OCc3ccccc3)CO[C@@H]21)/C(=C/c1cccnc1)NC(=O)c1ccccc1 84740289 PEHWQWQZGZWAES-ZJABJVNDSA-N 485.540 2.720 0 1 JFAF C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccc4c(c3)OCO4)ccc2O[C@@H]1CN(C)C 95774354 SDAYGLQUWQUXBV-OBWXTZQISA-N 498.580 2.770 0 1 JFAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccc(C(F)(F)F)cc2)O1)NCC1CC1 95884791 AHDGCRGIWUZANO-LWYYNNOASA-N 485.503 2.763 0 1 JFAF COc1ccc2c(c1)[C@]1(CCO2)C[C@@H]1c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 586917224 RQDUEBSDBAFZCP-IBVKSMDESA-N 462.550 2.529 0 1 JFAF Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3cc(Br)ncc3[nH]2)cc1 586940535 WXIOMFZTLNYRRU-INIZCTEOSA-N 478.372 2.671 0 1 JFAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2ccccc2C(=O)c2ccc(S(=O)(=O)O)c(N)c21 587408064 DMVYARVZGGXMSP-HSZRJFAPSA-N 450.472 2.860 0 1 JFAF CCOC(=O)Cn1nnc(-c2cc(CC)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1 1911573842 NYMQJDLEDOINCP-UHFFFAOYSA-N 466.538 2.981 0 1 JFAF Cc1nc(C(F)(F)F)ccc1C(=O)N1CC[C@]1(C)C(=O)NS(=O)(=O)c1cccc(F)c1 61895772 ZPFXDFSWRMVDCO-GOSISDBHSA-N 459.421 2.658 0 3 JFAF COC(=O)[C@@H]1[C@@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@@H]2C[C@@H](OC(=O)CC(C)=O)[C@@H]1OC 169355154 QBZQSENKKXVNNZ-AVPJOZBMSA-N 498.576 2.811 0 3 JFAF CC1=C2C[C@@](C)(CO)C[C@]2(O)C(=O)[C@@]2(CCc3c(CCO)c(C)c4c(c3O2)C[C@](C)(CO)C4)C12CC2 14860618 NMEHSFIENJDJIR-OQGMSKNBSA-N 496.644 2.894 0 1 JFAF C[C@@H]1C(=O)N[C@H](Cc2ccccc2F)CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F 14958931 AOXRPNCMWKRTBA-XYPHTWIQSA-N 451.464 2.851 0 1 JFAF c1cc(OCCN2CCOCC2)cc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1 28707100 HXFUIPAMECNQOQ-UHFFFAOYSA-N 461.522 2.986 0 1 JFAF CC(=O)Nc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2CO)cc1 29409816 UADWLHCSAUBHHG-UHFFFAOYSA-N 454.430 2.656 0 1 JFAF CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(N)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 40940197 BDZHHWFINPYLCY-RKFFDCEFSA-N 475.589 2.966 0 1 JFAF COc1cccc2c1[C@@H](O)CC1(CCN(c3ccc(C(=O)NC[C@H](O)c4ccccc4)nn3)CC1)O2 45356185 GEHJFOMALBQKNM-SFTDATJTSA-N 490.560 2.804 0 1 JFAF C[C@H]1CN([C@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@H]1CN(C)S(C)(=O)=O 95678824 UZINPKAPIFGTKL-IXFSTUDKSA-N 460.596 2.603 0 1 JFAF CO[C@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H](C)N(CCC(F)(F)F)C[C@@H]1C 95691495 ICXHXZJPFKZHMO-KHYOSLBOSA-N 495.564 2.817 0 1 JFAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@@H]1CN(C)C(=O)C1CCC1 95717349 AICQADSEMJKDTM-YZZKKUAISA-N 487.622 2.776 0 1 JFAF COCC(=O)N1CC2(C1)CN(C(=O)Nc1ccccc1F)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12 95867862 KJGKBEWVZMGFHV-FQEVSTJZSA-N 482.512 2.623 0 1 JFAF Cc1ccccc1S(=O)(=O)NCC[C@@H]1CC[C@@H](NC(=O)Nc2cccc(F)c2)[C@@H](CO)O1 95906730 LVRMBNMFBBUJLE-XUVXKRRUSA-N 465.547 2.533 0 1 JFAF Cn1nc2c(c1-c1ccccc1)-c1nc(Nc3ccn(CCN4CCOCC4)n3)ncc1CC2 141174915 YNXMYTMIACILAJ-UHFFFAOYSA-N 456.554 2.915 0 1 JFAF C[C@@H](N1CCn2nc(-c3ccccc3)nc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 169339836 MAQNKSHVATYIEZ-WAIKUNEKSA-N 451.481 2.607 0 1 JFAF CCCS(=O)(=O)N1C[C@H](Nc2nc3ccc(F)cc3[nH]2)[C@@H](OC(=O)c2ccc(N(C)C)cc2)C1 206729909 RBNGAIDJBFKWGY-SFTDATJTSA-N 489.573 2.830 0 1 JFAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N4C[C@@H]5COC[C@H]5C4)ncc3F)C2)cc1 261144485 NPQDQMVFNYOLGO-BQBKMSKFSA-N 455.534 2.553 0 1 JFAF COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OC[C@@H](O)C(=O)O 473084186 FWULAGQYBADKRU-GOSISDBHSA-N 455.854 2.639 0 1 JFAF Cc1ccc2nc(N3CCN(CCO)CC3)c([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c(=O)n2c1 587525012 LNLRLCLKDQLANK-HSZRJFAPSA-N 488.588 2.703 0 1 JFAF COc1cc(C)c(-c2cn3ccc(N4CCN(S(=O)(=O)C5CC5)[C@H](CO)C4)cc3n2)cc1Cl 1857599799 MONGSPGJDQISFL-KRWDZBQOSA-N 491.013 2.947 0 1 JFAF COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NS(=O)(=O)C5CC5)C4)cc(C)nn23)cc1OC 1911580994 YMSHDXHDMHOGPH-QGZVFWFLSA-N 471.583 2.691 0 1 JFAF CC1=C(C)C(=O)O[C@H]([C@H](CO)[C@@H]2CC[C@H]3[C@@H]4C[C@H](O)[C@@]5(O)CCCC(=O)[C@]5(C)[C@H]4C[C@@H](O)[C@]23C)C1 2356495496 UHWZHELCERUWCD-CIEDMJDUSA-N 490.637 2.531 0 1 JFAF COc1ccc(-c2cc(C[C@H]3CNCC[C@H]3CC(=O)N3CCN(C4=CC=C[CH]N4)CC3)no2)cc1 2356834942 UGFLSLKHNATSCU-VXKWHMMOSA-N 476.601 2.815 0 1 JFAF CCOC(=O)COc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C1CCCCC1 13780842 HFQWGEWYWALPSY-SIKLNZKXSA-N 480.005 2.797 0 1 JFAF COc1cc2c(c(OC)c1OC)[C@H](c1ccc3c(c1)OCO3)[C@@]1(OC(C)=O)C(=O)OC[C@H]1C2 14435325 SEMJADKBFZYYKQ-ZNSVGSLASA-N 456.447 2.604 0 1 JFAF biogenic Nc1ccc2c(c1)C[C@@H](C(=O)C(=O)O)N(S(=O)(=O)c1ccc(-c3ccc(F)cc3)cc1)C2 27519514 CSLRMNGVKPXZNV-NRFANRHFSA-N 454.479 2.844 0 1 JFAF O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)COC1=C(c2ccc(Cl)cc2)C(=O)OC1 27523987 NHVABMVCWMNIHJ-KRWDZBQOSA-N 473.865 2.963 0 1 JFAF O=C(OCc1ccccc1)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 28712338 RNGOMLMGTROVBR-FQEVSTJZSA-N 480.500 2.901 0 1 JFAF COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)NC(C)C)CC3)s2)cc1 40876482 IMLFQSRCUZAGNQ-HXUWFJFHSA-N 495.623 2.985 0 1 JFAF CCCCOc1cccc(C(=O)NCCN2CCCN(C[C@H]3COc4ccccc4O3)CC2)n1 58539530 RVIXAJHMKWFIKC-NRFANRHFSA-N 468.598 2.838 0 1 JFAF CC(C)(Oc1cccc2[nH]c(-c3nccc(-c4cncc(S(N)(=O)=O)c4)n3)cc12)C(=O)O 68209055 NLVHAMBFQYXDPW-UHFFFAOYSA-N 453.480 2.576 0 1 JFAF CN1CCN(CCCNC(=O)[C@@H]2CCCN2C(=O)c2coc(-c3ccc4ccccc4c3)n2)CC1 82085404 FWDWWKFNEUOOFT-DEOSSOPVSA-N 475.593 2.853 0 1 JFAF COc1cccc(CNc2nc(N3CCC(C(N)=O)CC3)nc3cc(OC)c(OC)cc23)c1 82126847 NALMSAZNSZWFEA-UHFFFAOYSA-N 451.527 2.969 0 1 JFAF CC(=O)NCCNC(=O)C(C)(C)NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2 84633747 OBDRKUNUNOFFRG-UHFFFAOYSA-N 486.657 2.848 0 1 JFAF O=C(NCC1CC1)[C@H]1[C@H]2c3ccc(-c4ccccc4F)c(=O)n3C[C@@H]([C@@H]1CO)N2Cc1ccncc1 95879462 QPUICFHKLATITC-DTGGKOQTSA-N 488.563 2.739 0 1 JFAF N[C@H]1C[C@@H](N2Cc3cn(S(=O)(=O)C4CCCC4)nc3C2)CO[C@H]1c1cc(F)c(F)cc1F 96177962 QYUWWVKKEPRUDZ-XFPJRNFQSA-N 470.517 2.594 0 1 JFAF O=C(COC(=O)C[C@@H]1C[C@@H]2CC[C@@H]1C2)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 102387856 SRYOJWCOKWQKTQ-OAGGEKHMSA-N 470.975 2.669 0 1 JFAF CC(C)(C)C(=O)NC1=NN(C(=O)C(C)(C)C)[C@@](CCNS(C)(=O)=O)(c2ccccc2)S1 116213757 DANDPDZPOQTPCP-OAQYLSRUSA-N 468.645 2.834 0 1 JFAF CC(C)(CNC(=O)c1nc(C#N)c2cc(S(=O)(=O)C3CCCCC3)ccc2c1O)C(=O)O 146676833 AKGCWLNZMNXVKU-UHFFFAOYSA-N 459.524 2.759 0 1 JFAF NS(=O)(=O)c1ccccc1NS(=O)(=O)CCc1ccc([C@H]2Cc3ccccc3O2)cc1 147349446 YGBRXEGHBVZLBL-OAQYLSRUSA-N 458.561 2.995 0 1 JFAF NC(=O)n1cc(NC(=O)N2CC[C@@H](O)[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc21 148156175 OILPLCOYAAJROW-MJGOQNOKSA-N 473.892 2.644 0 1 JFAF C[C@H]1C[C@@]2(CC[C@@H]1O)Cc1ccc(-c3cccnc3)cc1[C@]21N=C(N)N(Cc2ncccn2)C1=O 149630844 WFLMKRDUHUVWHW-OUSDSJFCSA-N 468.561 2.814 0 1 JFAF CC(C)N1C[C@@H](OC(=O)c2ccccc2N2C(=O)C[C@@H](C)C2=O)[C@H]2C[C@H]1[C@@H]1OC(C)(C)O[C@H]12 254194012 WEKKHFCATYCARS-QPNZQCSVSA-N 456.539 2.744 0 1 JFAF CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H]1CO[C@@H](n2ccc(=N)nc2O)C1)Oc1ccccc1 1772649675 PHCUHPSHHMALCV-LBFPTYGASA-N 480.458 2.532 0 1 JFAF CC(C)CCc1ccc2[nH]cc(OC(=O)[C@@H]3O[C@](O)(CO)[C@H](O)[C@@H]3OCc3ccccc3)c2c1 2356294524 PSISBDLPCPJFOG-PMHJDTQVSA-N 469.534 2.688 0 1 JFAF CCC[C@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@@](O)(NC(=O)C(=O)O)C[C@@H]1C[C@H]3O 2356557065 YPHMPQGTFIUGSJ-MVYJZZCSSA-N 465.631 2.913 0 1 JFAF CC(=O)Nc1ccc(Cc2nc3c([nH]2)c(=O)n(Cc2ccccc2F)c(=O)n3C[C@@H]2CCCO2)cc1 13554309 BXWISHVWPUOTTJ-FQEVSTJZSA-N 491.523 2.802 0 1 JFAF O=C(N[C@H](C(=O)O)c1ccccc1)[C@H](Cc1ccc(-c2ccccc2)cc1)NCP(=O)(O)O 27556116 NUGZWZGJOFRYRK-VXKWHMMOSA-N 468.446 2.932 0 1 JFAF Nc1ncc(CCCNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(c2ccccc2)c2ccccc2)s1 28566560 WMTBWCPNTNBRRH-JTHBVZDNSA-N 477.634 2.925 0 1 JFAF CCc1cn(CCCCN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)c(=O)[nH]c1=O 28567851 XBPMJUGEGKXVII-UHFFFAOYSA-N 482.551 2.808 0 1 JFAF C[C@H]1CCCCN1CCNC(=O)c1ccc2c(=O)n(Cc3ccccc3Cl)c(=O)[nH]c2c1 28642687 HIXMZOMWFJJFTN-INIZCTEOSA-N 454.958 2.996 0 1 JFAF COc1c(Cl)cc(F)cc1C[C@H]1CNC(=O)CN(S(=O)(=O)c2ccc(Cl)cc2)C1=O 28894454 PNLZTVHNBZIXJW-LBPRGKRZSA-N 475.325 2.647 0 1 JFAF OC[C@@H]1O[C@H](n2cnc3c(NCCCCC(c4ccccc4)c4ccccc4)ncnc32)[C@@H](O)[C@@H]1O 29413654 HVBSBIIYYXQMFP-DQHZSEARSA-N 489.576 2.852 0 1 JFAF COc1ccc(-c2cc3c(c(=O)o2)C(=O)[C@@H]2[C@@]4(C)CC[C@H](O)[C@@](C)(CO)[C@H]4C[C@H](O)[C@@]2(C)O3)cc1 40554878 RFFLZGNLGAQYOY-VUZIXDGUSA-N 484.545 2.806 0 1 JFAF CCNC(=O)Nc1ccc(-c2nc(N3C[C@@H]4CC[C@H](C3)O4)c3cnn(CCN(C)C)c3n2)cc1 45320504 CVMBXWIKSOMGQU-KDURUIRLSA-N 464.574 2.564 0 1 JFAF O=C(CN1CCCC1)Nc1ccc(Cc2ccc(NC(=O)CN3CCC[C@H]3CO)cc2)cc1 66076185 WKDSCYNVCNBXMU-DEOSSOPVSA-N 450.583 2.707 0 1 JFAF COc1ccc(CCN(C)c2ncc(C(=O)N3CCOCC3)c(-c3ccco3)n2)cc1OC 82141991 MNKZMMVUELOIRQ-UHFFFAOYSA-N 452.511 2.905 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(C(=O)c2ccncc2)C[C@H]1C 95687979 ZQSANXPNBAJQDP-SAHWJRBASA-N 468.554 2.686 0 1 JFAF CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Nc4ccc(F)cc4)cc3C(=O)N2C)O1 95888722 XSYZRIRFQCAOIM-DSKINZAPSA-N 470.501 2.986 0 1 JFAF COC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3C(=O)N2C)O1 95893187 QOIMCQVGUSYUFV-NBHGPNQESA-N 492.525 2.570 0 1 JFAF O=C(CCc1ccccc1O)NCCCNCCCCNCCCNC(=O)CCc1ccccc1O 96935277 LNJVONNGUVLIBU-UHFFFAOYSA-N 498.668 2.635 0 1 JFAF N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)C(=O)O 105525609 CZSVFBDFDHGDNF-BFLUCZKCSA-N 498.583 2.782 0 1 JFAF NC(=O)n1cc(NC(=O)N2C[C@@H](N)C[C@H]2C(=O)N[C@H]2CCOc3ccc(Cl)cc32)c2ccccc21 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493.589 2.632 0 1 JFAF CCOC(=O)N1CCN(C(=O)CNC(=O)c2cc(OCc3ccccc3)c3ccccc3n2)CC1 38942373 PCNIQWGASUGNKK-UHFFFAOYSA-N 476.533 2.844 0 1 JFAF COc1ccccc1N1CCN(CCCCN2C(=O)[C@H]3[C@H](C2=O)[C@H]2C(=O)C[C@]3(C)C[C@@H]2C)CC1 40900369 HXUOJJQVISPVAD-LWVNJBKCSA-N 467.610 2.834 0 1 JFAF CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1C 82166048 LIUCTMKLIJOQBM-KNQAVFIVSA-N 458.603 2.565 0 1 JFAF Cc1cnc(NC(=O)c2cc(Oc3ccc(S(=O)(=O)N(C)C)cc3)c3cn(C)nc3c2)cn1 95563082 SGUBSBUVTZJSEK-UHFFFAOYSA-N 466.523 2.967 0 1 JFAF Cc1cnn(-c2ccnc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)[C@H](C)C4)c[nH]c23)c1 95597870 IJTIKYPGZBSPKS-QGZVFWFLSA-N 456.506 2.613 0 1 JFAF C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cccnc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O 95700804 VIEISNYHPONQIZ-KVBPKVOFSA-N 473.595 2.656 0 1 JFAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c1ccc(F)cc1)O2 95702956 SCAIVNUIPZWANK-KCIITSRNSA-N 491.585 2.795 0 1 JFAF 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CC(C)c1nn(C)c2c1[C@](C)(c1ccc(S(=O)(=O)N3CCCC[C@H]3C(=O)O)cc1)NCC2 962912862 BBSYWAWXRRILSR-CVDCTZTESA-N 460.600 2.581 0 1 JFAF CN(c1ncccn1)S(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccccc3O)[nH]n2)cc1 1772618713 VAGQANLUYNSXBY-UHFFFAOYSA-N 450.480 2.650 0 1 JFAF COC(=O)C1=C(CN2CCOCC2)NC(c2nccs2)=N[C@@]1(C)c1ccc(F)c(Cl)c1 1857602309 YENLKMPVUICIFW-NRFANRHFSA-N 464.950 2.960 0 1 JFAF O=C(O)CN1C(=O)[C@@H]2CN(C(=O)c3ccc(-c4ccccc4)cc3)CCN2C(=O)c2ccccc21 1857761122 LJALDUZZUMUZOM-QHCPKHFHSA-N 469.497 2.752 0 1 JFAF S=C(NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1CCN(c2ccccn2)CC1)Nc1ccccc1 2356298259 GBHALPHPQYOENW-XPNTWCBSSA-N 450.656 2.901 0 1 JFAF C[C@@H]1CO[C@@]2(O[C@@H]3C[C@@]4(O)[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@]3(O)[C@@H]2C)[C@H](O)C1 2356332067 ACGOWVMZBJLEQS-JSUWVKNRSA-N 462.627 2.915 0 1 JFAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC[C@H]5[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12CC[C@@H](C)CO2 2356409780 SIGPUMPELKNORY-NVCBXHHDSA-N 464.643 2.706 0 1 JFAF 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C[Si](C)(C)CCOC(=O)[C@H]1[C@@H](C(=O)OCCN2CCOCC2)[C@@H]2C(=O)C[C@H]1c1ccc(O)cc12 195318244 BUZQWVQHRLWSEI-SNJCGAMXSA-N 489.641 2.535 0 1 JFAF Nc1c(O)cccc1[C@]1(C[C@@H](N)C(=O)O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587340275 VMZQMMGKYGYPDH-YQOVMPOYSA-N 452.438 2.876 0 1 JFAF CCCc1c(O)ccc2c1O[C@](CS(C)(=O)=O)(c1ccc(S(C)(=O)=O)cc1)CC2=O 587488052 OZCVVXKSUGELGT-OAQYLSRUSA-N 452.550 2.654 0 1 JFAF CCCCN[P@@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(O)nc2=O)C[C@@H]1O)Oc1ccc(Cl)cc1 653744940 GBATUVXSBTZFHM-XETSPNORSA-N 491.840 2.983 0 1 JFAF O=C(N[C@@H]1[C@H]2CS(=O)(=O)C[C@H]2NN1c1ccc(F)cc1)c1ccc(C(=O)c2ccccc2)cc1 1772598915 PIIUYHZDOZQUSG-ZDXQCDESSA-N 479.533 2.551 0 1 JFAF O=C1CN(C(=O)CNc2ccc(S(=O)(=O)NC(=O)Nc3ccccc3)cc2)c2ccccc2N1 1772618828 FSWYOIBGSSAWQB-UHFFFAOYSA-N 479.518 2.594 0 1 JFAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ncc(C3CC3)cn2)C[C@H]1c1ccccc1F 1772640229 FXAIEJWYWQHCIQ-NRFANRHFSA-N 458.559 2.708 0 1 JFAF COC(=O)CS(=O)(=O)c1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1 1857596868 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0 1 JFAF biogenic N=C(N)c1cccc(/C(CO)=C(/F)C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1 13442384 QOQPTMADEXJLGN-XUTLUUPISA-N 468.510 2.597 0 1 JFAF COc1ccc(CNC(=O)[C@@H](C)N2C(=O)N3CCc4c([nH]c5ccc(OC)cc45)[C@@]3(C)C2=O)cc1 16032710 RTEURRPWXUTETQ-WZQKQDCOSA-N 476.533 2.926 0 1 JFAF biogenic CCC[C@H](C[C@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](C(N)=O)C(C)C 28394483 VPHKWUISYSWPPF-CGXNFDGLSA-N 463.619 2.916 0 1 JFAF COC(=O)[C@@H](Cc1cn(Sc2ccccc2)c2ccccc12)NC(=O)[C@H](N)CCCCN 29398788 NEDRMRCSPQKSHL-NHCUHLMSSA-N 454.596 2.853 0 1 JFAF Cc1ccc(Cc2c[nH]c(NCCSCc3ccc(CN4CCOCC4)o3)nc2=O)cn1 45187635 HBEKXJWBGFYOJZ-UHFFFAOYSA-N 455.584 2.835 0 1 JFAF Cc1onc(-c2ccccc2)c1C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCCO 82197208 PNJVZVHGZSAUIZ-XZOQPEGZSA-N 477.561 2.991 0 1 JFAF CC(C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1C(C)C 82237101 RJXKPAAIQGEITK-NHCUHLMSSA-N 479.021 2.622 0 1 JFAF C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c1cccs1)O2 95702828 GKXBEJMJFYANPG-KUHSGUIXSA-N 479.624 2.717 0 1 JFAF C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(C)(=O)=O)ccc2O[C@H]1CN(C)CC1CCCCC1 95835165 HMWVOJUROSTQGR-GLDPYIMESA-N 495.686 2.719 0 1 JFAF CNC[C@H]1Oc2c(NS(=O)(=O)c3ccc(Cl)cc3)cccc2C(=O)N([C@H](C)CO)C[C@H]1C 95852498 UQSFUTNNODFEHH-STXHMFSFSA-N 482.002 2.580 0 1 JFAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(N(C)C)c2O[C@@H]1CN(C)Cc1ccc(C(=O)O)cc1 95855355 UVOFBRDPHAWRDI-IUKKYPGJSA-N 469.582 2.803 0 1 JFAF COc1cccc2cc(C(=O)[C@@H]3C(=O)C(=O)N(CCN4CCOCC4)[C@@H]3c3ccc(F)cc3)oc12 100281630 PGCCGCLYMYDCEE-FGZHOGPDSA-N 480.492 2.864 0 1 JFAF O=C(CN1CCCC[C@H](N/C(=C/[N+](=O)[O-])Nc2ccc3ccccc3c2)C1=O)N1CCCC1 101060741 YUFPWUPIOFLQPT-IFRHDIGASA-N 451.527 2.920 0 1 JFAF O=C(Nc1ccccc1)[C@H]1O[C@@]23CC[C@@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@H]3C5 101310141 YYNRSCGPLWDLNI-PEBCJGEWSA-N 474.557 2.733 0 1 JFAF in-vivo COCCN(C)C(=O)c1cncc(-c2noc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1 144047896 IODYXIFBTWHDHI-OAQYLSRUSA-N 479.537 2.983 0 1 JFAF CCC[C@]1(C(=O)OCC)N[C@@H](c2ccc(O)cc2)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 169299358 SXLYGBGVPSJFHR-CQAGSAPUSA-N 480.517 2.716 0 1 JFAF C[C@H](Nc1cc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1)c1ccccc1-n1cccn1 205052138 WDWVXSIGRATJJA-DZBQEORWSA-N 469.509 2.843 0 1 JFAF COc1ccc(Cc2nc3c(Cl)c(Cl)cnc3[nH]2)cc1S(=O)(=O)N1CCOCC1 586957216 SBSVFUIDSPUSFN-UHFFFAOYSA-N 457.339 2.885 0 1 JFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CS(C)(=O)=O)(c2ccc(S(C)(=O)=O)cc2)N1 587851367 WGHSUBYAUGUWQT-BLVKFPJESA-N 490.416 2.814 0 1 JFAF CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](C(C)C)Oc2ccc(cc2)C=CNC1=O 2356402070 XTUMOHUXWFAFRF-RABNCREUSA-N 486.657 2.840 0 1 JFAF CCC[C@H](C(=O)NCc1ccco1)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccccc1 13151052 ZCLXMSHPWXISAV-OAQYLSRUSA-N 473.551 2.665 0 3 JFAF CCc1nc2ccc(C(=O)Nc3ccc4c(c3)OCC(=O)N4)cn2c1N(C)Cc1nccn1C 61895942 LILSHWBHNDWQHM-UHFFFAOYSA-N 459.510 2.850 0 3 JFAF CS(=O)(=O)Nc1cccc(NC(=O)c2coc(N3CCN(Cc4ccccc4)C3=O)n2)c1 205231131 AIKOZCWFHZTSOP-UHFFFAOYSA-N 455.496 2.741 0 3 JFAF COc1ccc(NC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCCC[C@H]4C)ccc32)cc1 8583601 UBBOMXHAYQDNGW-OAHLLOKOSA-N 459.524 2.805 0 1 JFAF CC1(C)C[C@H](NCc2ccccn2)[C@@]2(CCC(=O)NCCN3CCOCC3)CC[C@](C)(O)C[C@@H]12 12490859 CZRSLNWTAOJIHJ-ZCUSHOGSSA-N 472.674 2.736 0 1 JFAF biogenic CN(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O)C(=O)c1ccccc1 82213179 DOZXITAMJOLKFX-VPBXCIAMSA-N 499.652 2.745 0 1 JFAF Cc1ccc(S(=O)(=O)N[C@@H]2C=C[C@@H](CC(=O)N3CCC(Cc4ccccc4)CC3)O[C@H]2CO)cc1 95677219 BTASCBMIIFGVQJ-DMDYGQEQSA-N 498.645 2.829 0 1 JFAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(=O)C1CCCC1)[C@H](C)CO2 95687860 MSMBJMYYGSVYEG-IXFSTUDKSA-N 489.613 2.794 0 1 JFAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(=O)c1cnccn1)[C@@H](C)CO2 95689518 BHMAENWMFITTIK-BSRJHKFKSA-N 497.596 2.862 0 1 JFAF CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(C(=O)c2ccccn2)C[C@H]1C 95689554 AMWULHWHNZGRQW-DGGJZMOXSA-N 468.554 2.686 0 1 JFAF C[C@@H](CO)N1CC[C@H](CNC(=O)OC(C)(C)C)Oc2c(NC(=O)c3ccncc3)cccc2C1=O 95872388 ATXDNVVUWCBTHK-FUHWJXTLSA-N 484.553 2.833 0 1 JFAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCc3ccncc3)N(CCC(F)(F)F)[C@@H]21 95880535 YFGLOJSXDDPXCF-SPVWLPAGSA-N 490.526 2.551 0 1 JFAF COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CCN2CC(=O)NCCCN(C)C)cc1OC 96913891 NAJWMUFRZBTZMB-QFIPXVFZSA-N 485.625 2.931 0 1 JFAF C[C@H]1CN(c2ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nc2)CCN1CCO 113530809 CKXSVXWMVJCCSR-SFHVURJKSA-N 492.628 2.890 0 1 JFAF C=CC(=O)Nc1cc2c(Nc3ccc(F)cc3F)ncnc2cc1OCCNC(=O)CN(C)C 137934663 UGQFWYMJDDLZLM-UHFFFAOYSA-N 470.480 2.833 0 1 JFAF CS(=O)(=O)CCCn1c(Cn2nc(S(C)(=O)=O)c3ccccc32)nc2cc(Cl)ccc21 206905811 JVMZBPJCKHAIMJ-UHFFFAOYSA-N 480.999 2.926 0 1 JFAF Cc1nc([C@@](C)(CO)NC(=O)c2c(C)nc3c(OCc4c(F)cccc4F)cccn23)no1 209436505 BAOJZFHOVCRUGK-JOCHJYFZSA-N 457.437 2.829 0 1 JFAF COC(=O)C1=C(C(=O)OC)[C@H]2N(C)c3ccccc3[C@]23CCC(=O)N(Cc2ccc(OC)cc2)C3=N1 299813455 PUHLETWQKBZFHD-YIXXDRMTSA-N 489.528 2.586 0 1 JFAF CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)nc2nccn12 299858865 DYHJJLYLVDGULB-UHFFFAOYSA-N 474.525 2.816 0 1 JFAF CC(=O)c1ccc2nc([C@@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c2c1 586934765 DSAISDGLWZXJJR-QGZVFWFLSA-N 469.972 2.873 0 1 JFAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@@]2(C=C(CN3CCc4ccccc4C3)OCC2=O)N1 962978570 RYCCRVNMUXQSNE-CYFREDJKSA-N 474.891 2.954 0 1 JFAF CS(=O)(=O)NC1CN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)C1 1772582945 QBRWWFYVMGNVQS-UHFFFAOYSA-N 466.441 2.815 0 1 JFAF COC(=O)/C=C/c1ccc(Cn2cc(-c3ccc(C)c(C(=O)NCCN4CCOCC4)c3)nn2)cc1 1857620586 PCPAAPVGRBCVRC-CSKARUKUSA-N 489.576 2.550 0 1 JFAF COC[C@@H]1CCCN1C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)Nc1ccc(-n2cccn2)cc1 2356403808 VJZBZACZNQUEJW-QEFHDYNCSA-N 468.671 2.980 0 1 JFAF Nc1nc(N)c2cc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c4ccccc34)ccc2n1 13732286 MZNKKEVLKPDMRG-FQEVSTJZSA-N 488.504 2.607 0 1 JFAF C[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)N(C)C2CCCCC2)C1)c1ccc2c(c1)OCCO2 20511536 SAESRZCMSPJFPI-IEBWSBKVSA-N 465.616 2.856 0 1 JFAF CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1O)N[C@H](C)C(=O)O)C(=O)Nc1ccccc1 26492673 CZQAIUBHMIDFAY-QMMLZNLJSA-N 455.555 2.926 0 1 JFAF C[C@@H]1C[C@@H]2[C@H]3CCC4=Cc5c(cnn5-c5cccnc5)C[C@@]4(C)[C@@H]3[C@@H](O)C[C@@]2(C)[C@@]1(O)C(=O)CO 27621773 SSBQUIPIWUTIFJ-GLEJRINOSA-N 477.605 2.959 0 1 JFAF CCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(N(CC)C(=O)c4cccnc4)nc3)nc21 43201610 WULKGVCEOREGQF-UHFFFAOYSA-N 459.510 2.755 0 1 JFAF in-vivo COc1ccc(-c2csc(N[C@@H](Cc3c[nH]cn3)C(=O)NC[C@H]3CCCO3)n2)c(OC)c1 82193802 WPTRZPNQHMPDAS-AEFFLSMTSA-N 457.556 2.869 0 1 JFAF CCCCO[C@H]1C[C@@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)c2cc(OC)ccc2OC)C1 82197989 CNJRKAMWBDQZLR-GIUOSPMZSA-N 450.576 2.627 0 1 JFAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](C)[C@H](O)c2ccccc2)N(C(=O)CN(C)C(=O)c2ccccc2)C1 82198684 SNJPFSFFOLUQQH-YLJDOISLSA-N 495.620 2.783 0 1 JFAF CCOC(=O)/C=C/Cc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2)cc1 84742049 DPGKIWNAVBHQFG-UXBLZVDNSA-N 472.563 2.992 0 1 JFAF C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)CCC(F)(F)F)ccc2O[C@H]1CN(C)C 95848517 KUNCVPRJUHPEOE-KHYOSLBOSA-N 459.509 2.678 0 1 JFAF CO[C@@H](CN(C)C(=O)c1ccccc1F)[C@@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccccc1 95899005 CZAUCXDPQANXEN-SPEDKVCISA-N 466.575 2.621 0 1 JFAF C[C@@H](NC(=O)C[C@@H]1CC[C@@H](NC(=O)Nc2ccc3c(c2)OCO3)[C@H](CO)O1)c1ccccc1 95908119 IDXOYAHYVHCYJQ-LRYKZCBQSA-N 455.511 2.713 0 1 JFAF NCCS(=O)(=O)NCCOc1ccc2c(c1)[C@H](C1(c3ccc(Cl)cc3)CCC1)NCC2 114977484 JVWGCNRZGSAAFG-JOCHJYFZSA-N 464.031 2.906 0 1 JFAF COCCN(C)c1cc(C(=O)O)nc2c(-c3cc(F)cc(F)c3)nc(N3CCOCC3)nc12 143090175 VITMUQRGGZJLFW-UHFFFAOYSA-N 459.453 2.587 0 1 JFAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2[nH]c(=N)[nH]c(Cl)c-2n1 586956670 RSHIHEHDLVMOFM-UHFFFAOYSA-N 456.915 2.797 0 1 JFAF CCOC(=O)C1=C(N)OC(C)=C([C@]2(C)NCCc3nc4ccccn4c32)[C@]12C(=O)Nc1ccccc12 962983652 CATLMFNALWDRCA-RRPNLBNLSA-N 485.544 2.623 0 1 JFAF CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)N[C@H](CO)C(=O)OCc2ccccc2)n1 28464156 RPZSGROYPVRPMP-HSZRJFAPSA-N 492.528 2.965 0 1 JFAF C[C@@H](N[P@](=O)(OC[C@@H]1CC[C@H](n2ccc(=O)[nH]c2=O)O1)Oc1ccccc1)C(=O)OC(C)(C)C 28822368 VNWICCLHNSBKLN-HXNQVNOUSA-N 495.469 2.738 0 1 JFAF CC(C)(Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)NC[C@H](O)COc1cccc2c1CC(=O)N2 28957981 FWRDQWRLAILBSL-IBGZPJMESA-N 490.560 2.818 0 1 JFAF C[S@](=O)c1cccc(-n2c(=O)c(C(=O)NCc3ccc(F)cc3)c(O)c3ncsc32)c1 35010338 JACWPHWAQIMNJZ-WJOKGBTCSA-N 457.508 2.959 0 1 JFAF CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CN(C(=O)c1ccc(C)c(OCCCOC)c1)C(C)C 62188931 LRTCMCOMQSPFJT-PUHATCMVSA-N 479.662 2.892 0 1 JFAF COc1ccccc1CNc1nc(N2CCC[C@H](C(N)=O)C2)nc2cc(OC)c(OC)cc12 82125834 BYJNGSCVCIUWEA-INIZCTEOSA-N 451.527 2.969 0 1 JFAF CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1C(C)C 82236058 ZQRBCQGQNXOOSC-JTHBVZDNSA-N 472.630 2.811 0 1 JFAF C=CC(=O)Nc1ccc(S(=O)(=O)N2C[C@@H]3CN(C(=O)OCc4ccccc4)C[C@H]3C2)cc1 84738923 MYULBZNAQWBTNR-OALUTQOASA-N 455.536 2.700 0 1 JFAF N[C@@H](CC(=O)NC1(c2cccc(-c3cn[nH]c3)c2)CCS(=O)(=O)CC1)Cc1ccccc1F 95559316 TZNADSCVLBHVIX-OAQYLSRUSA-N 470.570 2.696 0 1 JFAF CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)Cc3ccc(F)c(F)c3)C4)cc2)CC1 95605228 XMJAOAJLNRSSRG-UHFFFAOYSA-N 480.519 2.777 0 1 JFAF CCCNC(=O)N1CC2(CN(Cc3ccccn3)C2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO 95793879 MUWHFRILFIVEPY-JOCHJYFZSA-N 463.582 2.804 0 1 JFAF Cn1cnc(S(=O)(=O)N2CCCCN3[C@H](CO)[C@H](c4ccc(-c5cccc(F)c5)cc4)[C@@H]3C2)c1 95875350 NIEHLNNTFMISKN-JBRSBNLGSA-N 484.597 2.840 0 1 JFAF CN(C)C(=O)[C@H]1[C@H]2c3ccc(-c4cccc(F)c4)c(=O)n3C[C@@H]([C@@H]1CO)N2Cc1ccccc1 95881695 DPECORRGLVHITO-VLYJIQRVSA-N 461.537 2.906 0 1 JFAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccc(Oc3ccccc3)cc2)O1)N1CCOCC1 95885098 MHHGGSJJSYEMDJ-DQTXXJETSA-N 496.604 2.837 0 1 JFAF O=C(NC1CCCCC1)NC1C[C@@H]2CC[C@@H](C1)N2Cc1nnnn1Cc1ccc2c(c1)OCO2 102451064 IBWIAURIUIWEEK-PMACEKPBSA-N 467.574 2.577 0 1 JFAF N[C@@]1(C(=O)O)[C@H](OCc2ccc(Cl)c(Cl)c2)[C@@H](Sc2ncc[nH]2)[C@H]2[C@H](C(=O)O)[C@H]21 143108094 AAQAEWBPCIXLCR-WCPNNMOOSA-N 458.323 2.505 0 1 JFAF CS(=O)(=O)Cc1ccc(-c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)c(Cl)c1 145078618 QRLKDMWIRLOSLZ-UHFFFAOYSA-N 458.927 2.963 0 1 JFAF COc1ccc(CNc2nc(N3C[C@@H]4C[C@@H]4[C@@H]3CO)ncc2C(=O)NCc2ccccn2)cc1Cl 211264603 YHMXVWGUBAXSRE-MDKPJZGXSA-N 494.983 2.893 0 1 JFAF C[C@@H](Nc1cc(F)c(F)c(F)c1)c1cc(C(=O)N(C)C)cn2c(=O)cc(N3CCOCC3)nc12 299825530 DFYAJUKJZQHIIW-CYBMUJFWSA-N 475.471 2.823 0 1 JFAF O=C(c1ccc2nc(-c3ccc4[nH]nc(Br)c4c3)[nH]c2c1)N1CCN(CCO)CC1 587007874 UFDMSODOPMDEFP-UHFFFAOYSA-N 469.343 2.619 0 1 JFAF C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5cc(N)ncc5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1 587177310 VKTXXJUHUXOFIE-PHIMTYICSA-N 480.523 2.904 0 1 JFAF N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@@H]1c1ccc2nsnc2c1 963666114 JMUJWHUDQTYTTG-VJBMBRPKSA-N 474.542 2.894 0 1 JFAF COc1ccc(CNS(=O)(=O)c2ccc(N3C(=O)N[C@@H](CC(C)C)C3=O)cc2)cc1OC 1772652611 AZHSOKCOKYLAQO-SFHVURJKSA-N 461.540 2.653 0 1 JFAF CCCCN(CC)C(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCC(C)CC3)c2c1=O 2494423 GGCCJIKGOPFPHN-UHFFFAOYSA-N 468.645 2.836 0 3 JFAF CCCCC(=O)N(C)c1c(C)nc2ccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)cn12 61907283 SZPSFLRBWDIDKX-UHFFFAOYSA-N 451.527 2.987 0 3 JFAF CC(=O)NCCCOc1ccc(C(=O)N2CCC(N3C(=O)NCc4ccccc43)CC2)cc1 13744292 ARYCLQZCSNCCEN-UHFFFAOYSA-N 450.539 2.926 0 1 JFAF Cc1cnc(NCC2(c3ccccc3)CCC2)c(=O)n1CC(=O)NCc1ccc2[nH]nc(O)c2c1 13818869 YWWHVCWMEXEZFV-UHFFFAOYSA-N 472.549 2.984 0 1 JFAF CNCC(=O)Nc1ccc(-c2ccc(OC[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)cc2)cn1 29048270 CSJHAJDJDVOIIA-VWLOTQADSA-N 494.502 2.743 0 1 JFAF COc1cc(C(=O)C(=O)N2[C@H]3CCC[C@@H]2C(=O)N2CCc4ccccc4[C@H]32)cc(OC)c1OC 36248298 NTWYIYULRGRJGU-NNMXDRDESA-N 464.518 2.784 0 1 JFAF CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1[C@@H](C)CC 82165517 DOVNHMCXSJOGPI-AVCGJXAMSA-N 472.630 2.730 0 1 JFAF CNC(=O)N(C[C@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 82173469 UZGKNPFUJPURLA-CTNGQTDRSA-N 486.613 2.852 0 1 JFAF CC[C@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)Cc1ccccc1OC 82213795 NFMPBBMKZMCHNC-IODBPXAYSA-N 498.620 2.956 0 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LHGJITGBLVXEPD-ISKFKSNPSA-N 486.657 2.684 0 1 JFAF COc1cccc(C(=O)N[C@@H]2CC[C@@]3(O)[C@@H]4Cc5ccc(O)c6c5[C@]3(CCN4CC3CC3)[C@@H]2O6)c1 87723610 MCVSUAXKBBAXPV-RQVLEQPYSA-N 476.573 2.764 0 1 JFAF COCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@H]1C 95679926 DPXQKSZBFMAGAY-KHCICDEESA-N 497.592 2.918 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cccc(F)c3)ccc2OC[C@H](C)NC[C@H]1C 95692795 FAXXRWNSKSYYIM-ZMPRRUGASA-N 479.574 2.720 0 1 JFAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cncnc3)cnc2O[C@@H]1CN(C)Cc1ccccc1 95700944 ONUSHOGUXXBGPH-XLNZFTOWSA-N 461.566 2.891 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccncc2)Oc2ncc(-c3ccncc3)cc2C1=O 95702474 CAVZYABTDLXFTB-IEGUWTFLSA-N 475.549 2.531 0 1 JFAF CNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)NCc4ccccc4)cc3C(=O)N2C)O1 95889316 IKFPBUFDBYUKKT-SYYKKAFVSA-N 466.538 2.525 0 1 JFAF Cc1ccccc1S(=O)(=O)N[C@@H]1CC[C@H](CCn2cc(-c3ccccc3)nn2)O[C@H]1CO 95904907 UZPCPLFBEOJDPE-SJBKTWHCSA-N 456.568 2.531 0 1 JFAF CC(C)CNC(=O)[C@@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(C)C 96270475 PFTSDNDKPRDAPK-VCOUNFBDSA-N 481.081 2.890 0 1 JFAF CO[C@]12C[C@@H]3[C@H]([C@@H](C)C1=CC(=O)O2)[C@@H](O)[C@@H](OC(C)=O)[C@H]1[C@@](C)(COC(C)=O)CCC[C@@]31C 103884281 HDDNZVWBRRAOGK-WLKSUDBISA-N 464.555 2.767 0 1 JFAF COc1ccccc1N1CCN(CCCN2C(=O)[C@@H]3[C@@H](c4ccccc4N3C)N(C)C2=O)CC1 169291903 GHEQXBUDBXAXFF-RPWUZVMVSA-N 463.582 2.661 0 1 JFAF NC1(CNc2cc(N3CCS(=O)(=O)c4ccccc4C3)nc3ccc(Cl)cc23)COC1 205313475 CRYCDZPOGVXWCZ-UHFFFAOYSA-N 458.971 2.822 0 1 JFAF C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1[C@@H](C)CC 299878007 IFDMXBKTOHZQNS-WEYGHZABSA-N 491.032 2.932 0 1 JFAF NS(=O)(=O)c1ccc2nc([C@@H]3C[C@@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)[nH]c2c1 586961463 ROUYDXDUERKODC-KPOBHBOGSA-N 460.581 2.905 0 1 JFAF O=C(O)Cn1cc(I)c(-c2nc3c(I)cccc3[nH]2)n1 587185798 OKRBSBUWACDCFV-UHFFFAOYSA-N 494.030 2.720 0 1 JFAF COc1cc(OC)c2c(c1)C(=O)N(C)C(=O)[C@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 587762318 SLHVNABLKRRQLT-CHNSCGDPSA-N 463.303 2.995 0 1 JFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc2)N1 587839760 IHFZNBQAXMITBI-ZMZPIMSZSA-N 491.404 2.937 0 1 JFAF COc1ccc(CN2CCc3nc(-c4ccccn4)nc(N4CCN(CCN(C)C)CC4)c3C2)cc1 653799554 BJUDUIKISWYCRJ-UHFFFAOYSA-N 487.652 2.789 0 1 JFAF CC(C)(C)OC(=O)N1CCN(C[C@]2(C)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)CC1 962975696 YGKXHCWIPANTCS-BTYIYWSLSA-N 459.921 2.985 0 1 JFAF Cc1nn(CCC(=O)O)c(C)c1[C@@H]1c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963143049 MAHCFYKZRMDYPM-XJKSGUPXSA-N 450.517 2.767 0 1 JFAF Cc1nc2c(OCc3c(F)cccc3F)cccn2c1C(=O)N[C@](C)(CO)c1nnn(C(F)F)n1 1772643593 KZNXCKRCEARXGB-OAQYLSRUSA-N 493.421 2.519 0 1 JFAF CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=C4\NC(=S)N(C)C4=O)cc3)c(F)c2)C(=O)O1 1857608186 KXUVQRCDZGRSJQ-WMEYIKMASA-N 468.510 2.641 0 1 JFAF COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)[C@@H]3CCOC3)c2=O)c1F 1857629657 AKJRAWSLZWXWHZ-QRWLVFNGSA-N 489.494 2.823 0 1 JFAF C[C@H](NC(=O)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O 2356859441 SUPPZMKSIYUTNV-TXDTVXINSA-N 479.658 2.953 0 1 JFAF COc1ccc(NC(=O)N[C@@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5ccc(N(C)C)cc5)n4)CO[C@@H]23)cc1 2356874313 YUVSKEUGGYIIQY-KEZOAJOQSA-N 490.564 2.987 0 1 JFAF CN1CCN(c2nc(NCCS(=O)(=O)Nc3ccccc3)c3cc(Cl)ccc3n2)CC1 45338059 NZJWHALWWHWBKF-UHFFFAOYSA-N 460.991 2.889 0 1 JFAF CSc1ncccc1C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@@H](C)CO 82196979 FDSBWANIPIGHOB-HFSMHLIXSA-N 457.596 2.533 0 1 JFAF CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1C 82236537 XYUGLTISGJBGEB-APWZRJJASA-N 464.994 2.520 0 1 JFAF CC(C)NC(=O)NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@@H](CO)O1 95677662 URVFCIGKBRHLNA-MDNUFGMLSA-N 491.610 2.763 0 1 JFAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)NC(C)C)[C@@H](C)CO2 95689391 MRVBJXLMKDIORH-WWMYMODYSA-N 462.591 2.959 0 1 JFAF CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]1N2CCC(F)(F)F 95880039 MCIHAHPQGMDWSA-LMCOJAPRSA-N 453.505 2.858 0 1 JFAF CN(C)C[C@@H](NC(=O)N1CC2=C(CN=C2Nc2ncnc3c2ncn3C)C1(C)C)c1ccccc1 96172486 JJOHGLBPHUNHCY-LJQANCHMSA-N 473.585 2.591 0 1 JFAF Cc1nn(C2CCOCC2)c2sc(C(=O)N[C@H]3CC[C@H](N4CCN(C)CC4=O)CC3)cc12 114724125 IGRITYRTNGITQF-CALCHBBNSA-N 459.616 2.573 0 1 JFAF NC(=O)c1cccc([C@@H]2C[C@@H]3CC[C@H](C2)N3CCN(CC23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)C(=O)CO)c1 117297674 JPNAXRLDHPZZBX-LJXDQSPISA-N 495.664 2.648 0 1 JFAF O=C(C[C@@H]1C/C=C/C[C@H](Cc2ccc(F)cc2)C(=O)OCCNC1=O)N[C@H](CO)Cc1ccccc1 195398087 IANOMUYJMRLIBU-AEDWTBDYSA-N 496.579 2.720 0 1 JFAF COc1cc(C(=O)N2CC[C@@H](O)[C@@H](N)C2)cc2nc(-c3cc4cccnc4n3CC3CC3)n(C)c12 208164547 SHBUAYSOPVZNDD-GHTZIAJQSA-N 474.565 2.543 0 1 JFAF in-vitro O=C(CCCCl)NC[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O 219851194 BPVQSBMJURDQFC-ADGBJGEGSA-N 458.986 2.506 0 1 JFAF C/C(=C\[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1)[C@@H]1OC(=O)/C=C/CC/C=C/[C@H](O)C[C@@H]1C 238735085 JFGZTRUDLAEIRJ-LNNZQCATSA-N 475.582 2.537 0 1 JFAF CO[C@H]1CCN(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)CC[C@H]1N 261189277 YMMNFBQYTKNEGM-HIFRSBDPSA-N 477.541 2.599 0 1 JFAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(-c4ccc(N)c(N)c4)cc3[nH]2)[C@H](C)O)cc1 586934322 FUZYRIMUAVIYAY-WHEQGISXSA-N 467.551 2.803 0 1 JFAF COc1ccc(-c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)c(I)c1 587180654 VYYJSDAVHDDNRQ-UHFFFAOYSA-N 499.330 2.864 0 1 JFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(S(=O)(=O)NCCCO)cc2)N1 587841111 PPHAAXIVOMDCEW-BUXKBTBVSA-N 457.365 2.873 0 1 JFAF COC(=O)N1C[C@H](c2ccccc2)[C@@H](NC(=O)Nc2cc3[nH]nc(OCC(F)F)c3cn2)C1 1772582156 RGPAGOJRKZFWCG-ZBFHGGJFSA-N 460.441 2.958 0 1 JFAF CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2cccc(S(C)(=O)=O)c2)c1 1857619180 MYGKIYONZOUAJE-OAQYLSRUSA-N 489.594 2.605 0 1 JFAF CCn1c2ccccc2c2cc(NC(=O)c3nccnc3C(=O)NCCN3CCOCC3)ccc21 1857753428 BTIUFWGDADCMNI-UHFFFAOYSA-N 472.549 2.919 0 1 JFAF CCOC(=O)c1cccc(NC(=O)c2nnc(C(=O)Nc3ccc(OCC(=O)O)cc3)s2)c1 1857755261 VOCJWNJAKCITGU-UHFFFAOYSA-N 470.463 2.683 0 1 JFAF C=CC(=O)Nc1cccc(N=c2[nH]c(Nc3ccc4c(c3)COB4O)ncc2C(F)(F)F)c1 1911579597 CATGYHXLDRQPGZ-UHFFFAOYSA-N 455.205 2.747 0 1 JFAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC[C@@]5(O)[C@H](O)[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12CC[C@@H](C)CO2 2356574576 FLDVFDQHJBXYFP-LDSHDCNOSA-N 464.643 2.850 0 1 JFAF CCOC(=O)[C@H](Nc1cc(C)c(C)cc1NC(=O)OC(C)(C)C)c1nnnn1CC(=O)OC 205858695 RPMXILOAQKZWSZ-QGZVFWFLSA-N 462.507 2.526 0 3 JFAF CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 13453409 FEDKAIMWKYUZDG-VABKMULXSA-N 481.593 2.791 0 1 JFAF COc1ccc([C@H](OC(C)=O)[C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c(C(=O)O)c1OC 14612475 BHGUILBSZCQXQU-PMACEKPBSA-N 473.478 2.973 0 1 JFAF biogenic O=C(NCCO)C1CCN(c2nc(-c3ccnc(NC4CCOCC4)c3)cc3cnccc23)CC1 58568963 FALCGXVDMFJLNA-UHFFFAOYSA-N 476.581 2.608 0 1 JFAF CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1Cc1ccccc1 82166560 IDQCIHTXNSFADN-LOSJGSFVSA-N 492.620 2.618 0 1 JFAF CCCCO[C@H]1C[C@H](C(=O)NCCO)N(C(=O)Cc2ccccc2OCc2ccccc2)C1 82199042 WBYNKNBZGDQTGU-XZOQPEGZSA-N 454.567 2.703 0 1 JFAF CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1C 82236612 ACNMEAVONNFNKM-PXNSSMCTSA-N 479.021 2.910 0 1 JFAF Cc1nc(C(=O)Nc2cc(-c3cnc4[nH]nc(S(C)(=O)=O)c4c3)cc3[nH]ncc23)cs1 95564488 OGBWTUOSFVUOIB-UHFFFAOYSA-N 453.509 2.922 0 1 JFAF C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccncc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O 95709309 NXXOCRRXVSJYLQ-IKTLCQPUSA-N 473.595 2.656 0 1 JFAF CCC(=O)N1CC2(C1)CN(C(=O)Cc1ccccc1)[C@H](CO)c1c2c2ccc(OC)cc2n1C 95865035 XNBMGZXJLAYCDM-JOCHJYFZSA-N 461.562 2.795 0 1 JFAF O=C(NCC[C@@H]1CC[C@H](NC(=O)c2ccc3c(c2)OCO3)[C@@H](CO)O1)Nc1ccc(Cl)cc1 95907798 RUOFQKQMQDQOPC-BBTUJRGHSA-N 475.929 2.919 0 1 JFAF C=CC(=O)Nc1cccc(-n2c(=O)cnc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c1 96933667 JJQDZMPHVLCCFS-UHFFFAOYSA-N 482.548 2.796 0 1 JFAF NS(=O)(=O)OC[C@@H]1C[C@@H](Nc2ncnc3[nH]c(-c4cccc5ccccc45)cc23)C[C@@H]1O 114583407 KGJZYINQPMTUAT-MDOVXXIYSA-N 453.524 2.550 0 1 JFAF N=C(N)c1ccc(OC(=O)c2ccc(-c3ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)cc3)s2)c(F)c1 145946695 ALVURNATRNYWEF-HNNXBMFYSA-N 499.476 2.715 0 1 JFAF Cc1c[nH]c2ncnc(N3CCC(C(=O)Nc4cccc(OC(=O)N(C)C)c4)(N(C)C)CC3)c12 148322010 HMZQIUFZSWXUEG-UHFFFAOYSA-N 465.558 2.866 0 1 JFAF Cn1ccc(NC(=O)[C@@H](CC2CCOCC2)n2ncc3c(S(=O)(=O)C4CC4)cccc32)n1 149350897 KSQIDLKRSFWITH-LJQANCHMSA-N 457.556 2.702 0 1 JFAF Cc1ccc(C(=O)OC[C@H]2O[C@@H]3[C@H](Oc4nc(=N)ccn43)[C@@H]2OC(=O)c2ccc(C)cc2)cc1 169332345 WFINHTGOEDNRKJ-ZHHKINOHSA-N 461.474 2.720 0 1 JFAF CN(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1O)C(=O)c1ccccc1 299875850 DOZXITAMJOLKFX-ZGFBMJKBSA-N 499.652 2.745 0 1 JFAF COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H](C)[C@@H](O)c3ccccc3)N(C(=O)c3cnccn3)C2)c1 299887705 ZHDRNHANZCTUPJ-PYCFBYDPSA-N 490.560 2.523 0 1 JFAF COc1cc(OC)c2[nH]c([C@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc2c1 586937757 UATATZJOKJHTFX-SFHVURJKSA-N 497.577 2.694 0 1 JFAF Cc1ccc(S(=O)(=O)N2CCN(CC(=O)n3nc4cc3Oc3ccc(F)cc3-4)CC2)cc1 587876995 YWSZQZRFDSQFRX-UHFFFAOYSA-N 456.499 2.750 0 1 JFAF Cc1cc([C@@]2(C)N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)cc(C)n1 963666229 KLVXBAIANFYMLZ-NLJOTIRTSA-N 459.546 2.994 0 1 JFAF CC(C)(O)[C@@H](NC(=O)Nc1cc2[nH]nc(OC[C@H](O)C(F)(F)F)c2cn1)c1ccccc1 1772646765 IVJSNHKNXWXAHW-HOCLYGCPSA-N 453.421 2.894 0 1 JFAF C[C@]1(c2ccc(NS(=O)(=O)C(F)(F)F)cc2)NC(=O)N(CC(=O)c2ccc(F)cc2F)C1=O 1857554203 UTMVVFLBXNFGES-GOSISDBHSA-N 491.394 2.876 0 1 JFAF O=C1C[C@@](O)(C(F)(F)F)c2c(n[nH]c2C2CCN(c3cc(C(F)(F)F)ncn3)CC2)N1 1857581255 PVTJYVCWRZKVSB-HNNXBMFYSA-N 450.343 2.695 0 1 JFAF O=c1c2cc(Br)ccc2n(Cc2cn(Cc3ccc(Cl)cc3)nn2)c(=O)n1O 1857639646 ZYAWOHTYPLSKJQ-UHFFFAOYSA-N 462.691 2.505 0 1 JFAF C[C@@H]1C[C@]2(O)C(=O)[C@@]3(C)[C@H](OC(=O)c4ccccc4)[C@@H]4[C@H](CC[C@@]3(C)[C@H](O)[C@H]2[C@H]1O)C4(C)C 1857646304 NXMSLHHXXSKLCO-XDEFFWCMSA-N 456.579 2.982 0 1 JFAF O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C(=O)N1CCCCN1CCN(c2cccc3c2OC(F)(F)O3)CC1 1857771758 HWQRTZYDLYMZFE-OBMJPTGESA-N 459.493 2.717 0 1 JFAF CN(CCO)c1ccc2[nH]c(=O)c(CCCCNC(=O)OCc3ccccc3Cl)nc2n1 2497965 IGMRWADSAMEJQG-UHFFFAOYSA-N 459.934 2.649 0 1 JFAF CN1C(=O)[C@H](NC(=O)Nc2cccc(N(C)c3nnn[nH]3)c2)N=C(c2ccccc2)c2ccccc21 13746707 QFHQGRDCNWYXBA-QFIPXVFZSA-N 481.520 2.929 0 1 JFAF O=S1(=O)N=C(N2CCN(CCCN3c4cccc5cccc(c45)S3(=O)=O)CC2)c2ccccc21 13823476 UVCMETSMBWPLJK-UHFFFAOYSA-N 496.614 2.505 0 1 JFAF CS(=O)(=O)Nc1ccc2c(c1)C(=O)CC1(CCN(CCc3ccc4nonc4c3)CC1)O2 49888572 UISIMLLBTGLBND-UHFFFAOYSA-N 456.524 2.637 0 1 JFAF investigational CC(=O)N[C@H]1C[C@@H]2CNc3cc(ccc3C(N)=O)-n3c(c(C)c4c3CC(C)(C)CC4=O)CCCN2C1 71340316 HZDWFQUZDJXVGH-AZUAARDMSA-N 491.636 2.977 0 1 JFAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)Cc2ccccc2)N(C(=O)c2cccnc2SC)C1 82198228 HFFZHTJHLATUIY-TUNNFDKTSA-N 471.623 2.923 0 1 JFAF O=C(NCC[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@@H](CO)O1)Nc1ccc(F)cc1 95668808 YYENBQOENCNRLH-MISYRCLQSA-N 485.965 2.878 0 1 JFAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(Br)cnc2O[C@H]1CN(C)Cc1ccccn1 95729094 OEDWSIANLFRGQV-KHYOSLBOSA-N 463.376 2.591 0 1 JFAF COC(=O)c1ccc(CN2CC(=O)N3[C@H](CO)[C@H](c4ccc(-c5cccnc5)cc4)[C@@H]3C2)cc1 95797048 UKHLHKFXXKIOBA-BFLUCZKCSA-N 457.530 2.706 0 1 JFAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccc(Oc3ccccc3)cc2)O1)N1CCOCC1 95885092 MHHGGSJJSYEMDJ-WELLZUMNSA-N 496.604 2.837 0 1 JFAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2cc(F)cc(F)c2)O1)Nc1nccs1 95887911 HLMLEGKKEQKEEG-MANSERQUSA-N 453.511 2.559 0 1 JFAF O=S(=O)(N[C@@H]1CC[C@H](CCn2cc(-c3cccc(F)c3)nn2)O[C@H]1CO)c1ccc(F)cc1 95904443 ARPSUKGVSUSPPN-UZKOGDIHSA-N 478.521 2.500 0 1 JFAF Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CCn3cc(-c4cccc(F)c4)nn3)O[C@H]2CO)cc1 95905234 DVIGMZYSDFWLIC-NWSQWKLXSA-N 474.558 2.670 0 1 JFAF CC[C@@H](Nc1c(Nc2cccc(C(=O)N3CCN(C(C)=O)CC3)c2O)c(=O)c1=O)c1ccccc1 101278170 HLMHMNGOPKKOID-LJQANCHMSA-N 476.533 2.599 0 1 JFAF Cc1cc(N2C[C@@H]3CCN(C(=O)c4ccc(F)cc4-n4nccn4)C[C@@H]32)nc(C(F)(F)F)n1 145611261 FUVWHKNIXNMRLW-GUYCJALGSA-N 461.423 2.875 0 1 JFAF COc1ccccc1N1CCN([C@H](C)CN2C(=O)N[C@H]3c4ccccc4S[C@@H]3C2=O)CC1 169290342 ZSFSLJPKAANIKP-XGRCMKMKSA-N 452.580 2.973 0 1 JFAF CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCc2ccccc2[C@H]1C(=O)Nc1c(F)cccc1F)C(C)C 211033214 PZXNEDCIDKOIEV-LVWPNOBMSA-N 472.536 2.778 0 1 JFAF N#Cc1cc(-c2nc(Nc3ccc(CN4CCOCC4)nc3)ncc2F)cnc1N1CCCOCC1 221060654 WABQZEGBBIRTQM-UHFFFAOYSA-N 490.543 2.747 0 1 JFAF CO[C@H]([C@H](C)[C@H](O)CC(=O)O)C(C)(C)C(=O)[C@H](C)C[C@H](C)[C@H](O)[C@@](C)(O)[C@H](O)[C@@H](C)C=C(C)C 238738586 QLGNJMNPBNKCBO-MPYSAUDJSA-N 488.662 2.806 0 1 JFAF COc1cc(/C=C\C(=O)N(CCCN)CCCCNC(=O)/C=C\c2ccc(O)cc2)ccc1O 238762661 QNYGEQPQECGRHB-QKPPEBSVSA-N 467.566 2.907 0 1 JFAF O=C1[C@H]2[C@H]3CC[C@H]([C@H]2C(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1)[C@@H]1CC[C@@H]31 253733637 ZCZUBGDGYWIBGQ-HWZLSMPRSA-N 458.006 2.699 0 1 JFAF CC(C)[C@H](O)[C@H](O)C[C@@H](C)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C 255288053 ZYBNFYWETRVGHU-TVVUIGPGSA-N 466.659 2.531 0 1 JFAF CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc3cn[nH]c3cc2[nH]1 586934443 BONUBONHVFZIBE-CQSZACIVSA-N 467.960 2.547 0 1 JFAF CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(Cl)ncc2[nH]1 586936962 PCBHGGUUDVROSD-GFCCVEGCSA-N 463.368 2.719 0 1 JFAF NC(=O)c1ccc2nc(-c3ccccc3NS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c2c1 586950596 ZSGGLWSWKPVOKG-UHFFFAOYSA-N 450.476 2.901 0 1 JFAF Nc1ncc(-c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)c(-c2ccccc2Cl)n1 587060843 NYHFPGOXCHPJTH-UHFFFAOYSA-N 470.942 2.943 0 1 JFAF CC(C)C[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)c2cc[nH]n2)CC(=O)N1 618017151 GPMFIFUZBBLXKW-QGZVFWFLSA-N 475.977 2.639 0 1 JFAF COC(=O)CCCC(=O)N1CCC(NC(=O)c2cc(Br)c(Br)[nH]2)CC1 1772596749 KGZRSRNHEVFGCC-UHFFFAOYSA-N 479.169 2.604 0 1 JFAF Cc1ccc(C(c2ccc(C)cc2)(c2ccc(C(=O)NCCN)[nH]2)c2ccc(C(=O)NCCN)[nH]2)cc1 1772633905 MOGBWTVHZMVZDJ-UHFFFAOYSA-N 498.631 2.719 0 1 JFAF COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCN1C[C@H](C)N[C@H](C)C1 1857640556 STSMHQIARYIWIK-HDICACEKSA-N 460.648 2.638 0 1 JFAF CC(C)(C)c1[nH]cnc1/C=c1\nc(O)/c(=C/c2cccc([C@@H](O)c3ccc(F)cc3)c2)nc1O 1911578409 XYCZIUQWSUNEQC-RLENGZOWSA-N 460.509 2.787 0 1 JFAF O=C(O)C[C@@H]1CCN(C(=O)C2CCCC2)C[C@@H]1CCN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 2356304958 LLGLPNOHNMLQMQ-GBAJDQEWSA-N 455.599 2.787 0 1 JFAF CC1=C[C@@]23C(=O)[C@@H](C=C(CC(=O)O)[C@H](CC(=O)O)[C@]2(O)[C@@H]1CC(=O)O)[C@@H]1[C@H](C[C@@H]3C)C1(C)C 2356330245 PYEOPUBSVAACES-BFHBUAJLSA-N 460.523 2.758 0 1 JFAF COc1ccccc1CC(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@@H](CO)CC(C)C 4381489 WUBUPTAALYIZRO-TZRRMPRUSA-N 468.594 2.947 0 1 JFAF Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)N[C@@H](C)c4ccccc4)CC3)ccc2s1 22932372 DXLARSABSJLTBU-GHTZIAJQSA-N 468.623 2.839 0 1 JFAF O=C(COc1ccccc1)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(NS(=O)(=O)c2ccccc2)c1=O 25407870 UVMFBADHZIUQHW-MOPGFXCFSA-N 479.558 2.674 0 1 JFAF biogenic CN(C)c1cccc2c(S(=O)(=O)N3CC[C@H]4NC(=O)N(c5ccc(F)cc5)C(=O)[C@@H]43)cccc12 25423481 PZZGCHYYMXBQJP-DENIHFKCSA-N 482.537 2.933 0 1 JFAF biogenic CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@H]3[C@H](Br)CC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C 27438201 NLRHSCFIPPYFIR-QPQOHGCDSA-N 495.410 2.748 0 1 JFAF C[C@H]1CN(C(=O)COc2ccc(Cl)cc2C(=O)NCCN)[C@H](C)CN1Cc1ccc(F)cc1 28821513 LDTGCHHJRLKARY-DLBZAZTESA-N 476.980 2.668 0 1 JFAF COc1ccccc1N1CCN(CCCN2C(=O)[C@H]3[C@H](C2=O)[C@H]2C(C)=C[C@]3(OC(C)=O)C[C@H]2C)CC1 40899890 SZYCTBFARGECPN-KVRKYKLUSA-N 495.620 2.726 0 1 JFAF O=C1NC(=O)c2ccc(I)cc2/C1=C/NCc1ccn(-c2ccccc2)c(=O)c1 40950337 XZALDXWNIBEFGZ-UYRXBGFRSA-N 497.292 2.843 0 1 JFAF C[C@@H](Cc1ccccc1)Nc1nc(Sc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 49051366 AJBOLQJJHZZFHE-VRXPMYQQSA-N 493.589 2.632 0 1 JFAF COCC(=O)NCCCNc1nc(NCc2ccc(OC)c(OC)c2)c2cc(OC)c(OC)cc2n1 82118720 DQASWMXWUPQXRF-UHFFFAOYSA-N 499.568 2.841 0 1 JFAF Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)NCCO 82209731 TXKUIUMPIMNIIN-RTWAWAEBSA-N 455.555 2.939 0 1 JFAF C=c1[nH]n(-c2ccc(Cl)c(C(=O)O)c2)c(=O)/c1=C\c1ccc(-c2ccc(C(=O)O)cc2)o1 95536008 HKAWNDXABKKIBT-BOPFTXTBSA-N 450.834 2.715 0 1 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@@H]1CN(C)C(=O)C1CCOCC1 95700340 DZKMYZURYNFGKF-QZTZHPFYSA-N 499.583 2.993 0 1 JFAF COc1ncc2cc(C(=O)Nc3cc(C(=O)N[C@@H](CN)c4ccccc4)ccc3Cl)c(=O)[nH]c2n1 103251267 JAJFJEDUYYFVEE-IBGZPJMESA-N 492.923 2.662 0 1 JFAF COc1nc(N2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)CC2)ncc1C(F)(F)F 116777766 QSWUFEHBPXHQOO-CQSZACIVSA-N 461.448 2.826 0 1 JFAF NC(=O)n1cc(NC(=O)N2C[C@@H](N)C[C@H]2C(=O)N[C@@H]2CCOc3ccc(Cl)cc32)c2ccccc21 144018920 HPNZSIDPFDWGIW-NQYLQCIDSA-N 496.955 2.795 0 1 JFAF COc1ccccc1N1CCN(CCCN2C(=O)[C@H]3[C@@H]4C(C)=C[C@@](OC(C)=O)(C[C@@H]4C)[C@@H]3C2=O)CC1 169292859 SZYCTBFARGECPN-PTFSFDDFSA-N 495.620 2.726 0 1 JFAF CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cc(Cl)c(F)c(F)c4[nH]3)CC2)CC1 586956110 UZMNNHJZQSKNJD-UHFFFAOYSA-N 475.949 2.808 0 1 JFAF O=C(c1ccc2nc(-c3nc(Br)ccc3Cl)[nH]c2c1)N1CCN(CCO)CC1 587005746 QGJAVCSIUWAHSV-UHFFFAOYSA-N 464.751 2.791 0 1 JFAF O=c1c2ccccc2c(-c2ccc(F)cc2)nn1-c1ncccc1S(=O)(=O)N1CCOCC1 587660804 GNTBLZYSSGLRQC-UHFFFAOYSA-N 466.494 2.608 0 1 JFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc2)N1 587841575 RGBHFKOMRDJWIX-BBATYDOGSA-N 491.404 2.937 0 1 JFAF COC(=O)[C@@H]1N(C)S(=O)(=O)c2ccsc2[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587844355 NFROEAJLGTVBMF-GQQXEZMPSA-N 489.388 2.603 0 1 JFAF CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@H]1c1ncccc1Cl 961950868 NAPOJXBTPFGFQA-WPFOTENUSA-N 492.963 2.516 0 1 JFAF Cc1cccc(C(=O)N2C[C@@H](C)OC[C@H]2Cc2cc(-n3nccn3)ccc2F)c1-n1nccn1 1772629467 QOXZYZJSLRTDNB-YLJYHZDGSA-N 461.501 2.768 0 1 JFAF COc1cc(OC)c(-c2cn3ccc(N4CC[C@@H](NC(=O)NCCN)C4)cc3n2)cc1Cl 1857611539 RXONNYCSPOOIAZ-CQSZACIVSA-N 458.950 2.509 0 1 JFAF COc1cc(OC)cc([C@H]2c3c(nc4c(c3N)CCCC4)-n3c(=O)c4ccccc4c(=O)n32)c1 1857758968 IVSXLKSALNOPES-QHCPKHFHSA-N 456.502 2.977 0 1 JFAF O=C(Cc1cccs1)N1CCC(c2nc3n(Cc4ccc(F)cc4)[nH]nc-3c(=O)n2)CC1 103959536 UOHPLBJAAGZAFM-UHFFFAOYSA-N 452.515 2.664 0 3 JFAF NCCCNCCCCCCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cccnc1 3992341 ZTBYLLNUDGMDBE-DEOSSOPVSA-N 469.630 2.524 0 1 JFAF N[C@H](Cc1ccc(CC(=O)N[C@H]2C[C@H](C(=O)O)Nc3cc(Cl)cc(Cl)c32)cc1)C(=O)O 13900293 UKTZQBLOPUZNDT-HYVNUMGLSA-N 466.321 2.617 0 1 JFAF O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NCc3ccc(OC(F)(F)F)cc3)CN21)NCc1ccccc1 35442275 CFFPTZJNCDZKSM-VWPQPMDRSA-N 490.526 2.713 0 1 JFAF biogenic Cc1c(-c2cccc(S(C)(=O)=O)c2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12 49124756 ONCWMCNSCPKGPD-UHFFFAOYSA-N 482.591 2.946 0 1 JFAF O=C(Cn1c(-c2cccc(F)c2)nc2ccc(OCCCN3CCOCC3)cc2c1=O)NCC1CC1 66074391 MWQDUEZDGLCKKZ-UHFFFAOYSA-N 494.567 2.830 0 1 JFAF CN(C)CCOCCOC(=O)[C@H](COCc1ccccc1)NC(=O)c1coc(-c2cccs2)n1 82086155 OJSKKMPBXRGUOG-FQEVSTJZSA-N 487.578 2.840 0 1 JFAF CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1ccncc1)O2 95850824 SYLPPWKUYZQBCS-IMWIBFENSA-N 483.613 2.964 0 1 JFAF O=S(=O)(c1ccc(F)cc1)N1CCCCN2[C@H](C1)[C@H](c1ccc(-c3cncnc3)cc1)[C@@H]2CO 95877271 RKMNLHXHBJLNPW-DSITVLBTSA-N 482.581 2.896 0 1 JFAF COC(=O)COc1cccc(CN2C(=O)N(c3cnn(Cc4c(C)noc4C)c3)C(=O)C2(C)C)c1 116676702 BPCCQJWTSTYFRM-UHFFFAOYSA-N 481.509 2.835 0 1 JFAF Cc1ccc(C(=O)N2[C@H]3CC[C@H]2[C@H](COc2nccc(C(F)(F)F)n2)C3)c(-n2nccn2)n1 226066649 VCFKCDUMPVMAGS-DZKIICNBSA-N 459.432 2.852 0 1 JFAF NCCCCN(C[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)CCN1)[C@H]1CCCc2cccnc21 473154719 KTFBAOCDATULSJ-GMAHTHKFSA-N 492.089 2.816 0 1 JFAF CS(=O)(=O)N1CCc2c(ccc(-c3nc4cc(Br)cc(C(=O)O)c4[nH]3)c2N)C1 586955732 USFQUIORQPREEU-UHFFFAOYSA-N 465.329 2.591 0 1 JFAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2nnc(C(F)(F)F)s2)C[C@@H]1c1ccc(F)s1 1772624539 WHPPAHJMDCJFLM-LLVKDONJSA-N 498.549 2.972 0 1 JFAF COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CC6(COC6)C5)c(C)c4)C3)o2)cc1 1857572892 DLGFXHNNVKZGKB-UHFFFAOYSA-N 476.533 2.789 0 1 JFAF COC(=O)N1CCC(CN2C[C@H]3[C@H](CNC(=O)c4cccc5cc(C(C)C)nn45)[C@H]3C2)CC1 1857647312 RRAFXSKULXOHMF-MZADTFQBSA-N 453.587 2.844 0 1 JFAF CC(C)CCCCCCCCCCCCCCOC[C@H](O)CO[C@@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O 2356664233 MZUCYYRVQARIGH-NCIBGLJCSA-N 462.668 2.934 0 1 JFAF COc1ccc(CNC(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C(=O)c2cnccn2)c(OC)c1 788619 AEDDAUQFKOYUPA-GGAORHGYSA-N 476.533 2.610 0 1 JFAF CSc1cccc(NC(=O)N[C@@H]2CCN3C(=O)[C@H](Cc4ccc(F)cc4)NC(=O)[C@@H]3C2)c1 25203553 BGEWLTHMAXHTBX-HOJAQTOUSA-N 456.543 2.770 0 1 JFAF biogenic CCN(C[C@@](O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1ccccc1 40933780 WKDXLOVRIVCWST-QFIPXVFZSA-N 493.461 2.779 0 1 JFAF O=S(=O)(NC[C@H]1C[C@H]2CCN1C[C@@H]2CN1CCN(c2ccc(F)cc2)CC1)c1cccs1 43527394 LOYYGGTUIBLMPJ-XQBPLPMBSA-N 478.659 2.698 0 1 JFAF biogenic CCOC(=O)C1CCN(C(=O)[C@@H]2O[C@@H]3O[C@H]2C(=O)N(Cc2ccccc2)[C@H]3Cc2ccccc2)CC1 45368975 ZFFVNMLSCCACSR-GOIZPCHYSA-N 492.572 2.552 0 1 JFAF COc1ccc(OC)c(-c2csc(N[C@@H](Cc3c[nH]cn3)C(=O)NC[C@H]3CCCO3)n2)c1 82193809 YLLDVIZEYFSGGD-AEFFLSMTSA-N 457.556 2.869 0 1 JFAF COc1ccc(OC)c(C(=O)N2C[C@@H](OCc3ccccc3)C[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c1 82196518 XXHIIIZHXCZXTP-RBVMOCNTSA-N 482.577 2.923 0 1 JFAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@H](CO)Cc2ccccc2)N(C(=O)c2cc(OC)ccc2OC)C1 82197992 FRHRWQMHSOQGHW-FJIJXJHWSA-N 484.593 2.823 0 1 JFAF CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C(=O)Cc2ccccn2)C[C@@H]1C 95693786 CZFNYPFIGBHAGJ-RHGYRFJNSA-N 482.581 2.615 0 1 JFAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c1ccc(C)cc1)O2 95771587 GDSPRGLSTNHLRG-ZOWGIDNSSA-N 487.622 2.964 0 1 JFAF O=C(NCC1CC1)[C@H]1[C@H]2c3ccc(/C=C/c4ccccc4)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)C1CCC1 95881620 IAXCLMCZIRASFG-OEVAXVTLSA-N 487.600 2.835 0 1 JFAF COc1ccccc1NC(=O)N1C[C@@H](O)COC[C@@H]2O[C@H](CC(=O)NCCc3ccccc3)CC[C@H]21 95885108 HUYMOTNRFOHDSW-BEZYRKKYSA-N 497.592 2.585 0 1 JFAF O=C(c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)N1CCN(c2cccc(F)c2)CC1 147724517 OXOGYMWZBHMBMV-UHFFFAOYSA-N 465.504 2.959 0 1 JFAF O=C(O)[C@@H]1CCCC[C@@H]1C(=O)N1CCc2ccccc2[C@H]1CN1C(=O)c2ccccc2S1(=O)=O 169342069 PDWDRSUYBVVZJC-QKNQBKEWSA-N 482.558 2.848 0 1 JFAF COC(=O)c1nnn(C[C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1C(=O)OC 587343220 SDFHBVQAPJRZKP-GAJHUEQPSA-N 469.425 2.514 0 1 JFAF CN(CC(=O)O)S(=O)(=O)c1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587605173 BIWRAGBYVUIKEQ-ZJSXRUAMSA-N 483.498 2.974 0 1 JFAF CCOC(=O)[C@H](OC(=O)c1cnn(C)c1)[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587764126 OGGHDEHQRUMVMI-MSIBFWPZSA-N 468.323 2.860 0 1 JFAF COC(=O)[C@@H](CC(=O)O)c1cc(O)n(-c2cc3cnccc3c(Br)n2)c1OC 587939381 CQLHMVFDFWDVDD-LBPRGKRZSA-N 450.245 2.629 0 1 JFAF C[C@@H](c1ccc2ncc(-c3cnn(C)c3)cc2c1)n1nnc2ncc(-c3cnn(CCO)c3)nc21 1772573530 SDYMEEKGQIDXRF-HNNXBMFYSA-N 466.509 2.635 0 1 JFAF O=C(O)C[C@H]1CCN(C(=O)c2ccccc2)C[C@@H]1CCN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 2356312847 JLDHEAUEPCBLHE-LGKPFJOYSA-N 463.578 2.911 0 1 JFAF C[C@@H]1N[C@H](C2CCC(CCCCC[C@@](O)(CN[C@H](C)CCO)CC(=O)O)CC2)CC[C@@H]1O 2356320729 GZXNDIYADJJADM-WBBBRLHNSA-N 456.668 2.811 0 1 JFAF COC(=O)[C@@]12CCCN1[C@H](c1ccc(-c3ccc(F)cc3)c(OC)c1)[C@H]1C(=O)N(C)C(=O)[C@H]12 36386508 SZRRSTOJNGWWTG-HULNYRCFSA-N 452.482 2.795 0 3 JFAF COc1cccc(CNC(=O)[C@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)c2c(F)cccc2F)c1 198622448 PANLJVSHUSBAKG-NHCUHLMSSA-N 471.504 2.885 0 3 JFAF COc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)N[C@@H]1CCCCNC1=O 770323 YQHQAAGUSVBOSM-LSWJPFSZSA-N 450.539 2.638 0 1 JFAF O=C(N[C@@H](CCc1ccccc1)[P@](=O)(O)CC(=O)N1CCC[C@H]1C(=O)O)c1ccccc1 13599981 XLHBUNPXTBYPMK-VQTJNVASSA-N 458.451 2.721 0 1 JFAF COC(=O)c1ccccc1NC(=O)O[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(C(C)(C)C)n3)CO[C@@H]12 25433145 NNEBMWCKKUYDDL-ISARSNTHSA-N 456.499 2.756 0 1 JFAF biogenic OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc5ccccc45)nc(NC4CCCC4)nc32)[C@H](O)[C@@H]1O 27321443 XEJSORAHFBUZOI-PTGPVQHPSA-N 490.564 2.558 0 1 JFAF CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1C 82236910 MMSPFOLGZLIWBP-DYESRHJHSA-N 479.021 2.910 0 1 JFAF CCCNC(=O)N(C)C[C@H]1Oc2cc(-c3ccncc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C 95709177 LNJQWCKPGLHYSE-NPPFBWRTSA-N 490.626 2.569 0 1 JFAF CCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4c(C)noc4C)cc3C(=O)N2C)O1 95888136 IMYHLWJJVLECKD-ILZDJORESA-N 485.541 2.842 0 1 JFAF COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCC[C@H](CO)C4)nc3n2)cc1CO 139079006 CRMNHBAADGACDH-ROUUACIJSA-N 479.581 2.627 0 1 JFAF COC(=O)COc1nc(Nc2ccc(C(=O)NC3CCN(C)CC3)cc2OC)ncc1C(F)(F)F 148462207 OQUJTBPKZUSUGN-UHFFFAOYSA-N 497.474 2.623 0 1 JFAF CO[C@H]1COCC[C@@H]1N(C)[C@@H]1C[C@H]2OCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1 169334909 RNJUEBJYAQKYPA-XSEKTIEYSA-N 483.531 2.659 0 1 JFAF COc1cccc(CC(=O)N[C@H]2CC[C@@]3(O)[C@@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@@H]2O6)c1 169692956 NDMFIPAPAHHNRM-XIQNWXPDSA-N 490.600 2.692 0 1 JFAF CC1(C)CNC(=O)c2ccc(-c3nc(-c4ccc(S(=O)(=O)NC5CC5)cc4)cnc3N)cc21 203859194 YVXSSTJTNVIYIK-UHFFFAOYSA-N 463.563 2.855 0 1 JFAF C[C@H](N)[P@](=O)(O)C[C@@H](CCCc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O 299806189 RMPAKJHKSCQYEB-LYHRCORUSA-N 484.537 2.895 0 1 JFAF CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4c(Br)cccc4[nH]3)cc2)CC1 586956311 FHLAAURRCBHOOU-UHFFFAOYSA-N 463.357 2.845 0 1 JFAF CC(C)(CC[C@]1(C)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21)C(=O)O 963670195 YGTBHDJGKVYOML-WOVHNISZSA-N 468.550 2.825 0 1 JFAF Cc1cn(CC(=O)N[C@H]2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3Cl)C2)cn1 1857608510 FSKOLOAPFPJNEK-ZDUSSCGKSA-N 487.919 2.727 0 1 JFAF O=C(Cc1ccccc1)N1N=C(c2cccc(OCCN3CCOCC3)c2)C[C@]1(O)C(F)(F)F 1857637480 PVFSRWKTIBMMEL-QHCPKHFHSA-N 477.483 2.828 0 1 JFAF COc1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3C)N(C(C)C)C(=O)[C@H]24)c1 12469718 RZFCFNKCEHOXSQ-JPAGAZEXSA-N 481.593 2.888 0 1 JFAF CCOC(=O)C1CCN(C(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)noc2C)CC1 20215954 NJHRLWDCFSTDGM-UHFFFAOYSA-N 463.556 2.597 0 1 JFAF CCCc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OS(N)(=O)=O)CC[C@@H]12 28711074 OKZGEMDCVBPRRS-OKSLILNBSA-N 472.629 2.666 0 1 JFAF CCOC(=O)CCC(=O)Nc1ccc2c(c1)O[C@@](C)(COc1ccc(C(=N)N)cc1)CN2C 40430158 NFDSFSRYJVNLCI-XMMPIXPASA-N 454.527 2.919 0 1 JFAF CC(C)NC(=O)N(C)C[C@H]1Oc2cc(-c3cccnc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C 95708533 ZYRLYIRXWRLBRT-NPPFBWRTSA-N 490.626 2.567 0 1 JFAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)NCC31CCN(S(=O)(=O)c2ccc(C)cc2)CC1 95796152 PFGGMAQKPUGENT-NRFANRHFSA-N 469.607 2.854 0 1 JFAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccc(F)cc2)O1)NC1Cc2ccccc2C1 95885665 GYEWYSJKVPWBAD-WSOYEBOPSA-N 497.567 2.641 0 1 JFAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NC3CCC3)O[C@@H]1CO2 95889195 NUNTXCOFTURKMO-SLYNCCJLSA-N 458.559 2.658 0 1 JFAF CC(C)(C)NC(=O)[C@H]1N(c2cccnc2)C(=O)[C@@H]2[C@@H](C(=O)Nc3ccccc3F)[C@@]3(C)C=C[C@@]12O3 169301309 JSWKVDFMYAQIAI-OCMFYPDISA-N 478.524 2.819 0 1 JFAF CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)CC(C)(C)O3)cc1 206064065 VJGURHVAPVLTPZ-YVTYUBGGSA-N 478.969 2.558 0 1 JFAF C[C@@H]1C[C@@]2(C)CC(=O)[C@H]1[C@@H]1C(=O)N(OCCCN3CCN(c4ccccc4F)CC3)C(=O)[C@@H]12 261081163 BSIWBLLWIUFSRD-LMICEFOSSA-N 457.546 2.506 0 1 JFAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N4CC[C@](C)(O)C4)ncc3Cl)C2)cc1 261148385 OJRGJPCJGFMCKX-YWBKXGLFSA-N 459.978 2.946 0 1 JFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CS(C)(=O)=O)(c2ccc(S(C)(=O)=O)cc2)N1 587851370 WGHSUBYAUGUWQT-HXPMCKFVSA-N 490.416 2.814 0 1 JFAF CCCn1c(=O)c2c(nc3n2CCCN3c2ccc(OCCN(C)C)cc2)n(CCC)c1=O 653838811 VWYYYCIWTDPFEN-UHFFFAOYSA-N 454.575 2.662 0 1 JFAF CC(C)C(=O)CC[C@]1(C)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21 963684274 CPUQSVGANCOYIN-MCEYFSPLSA-N 452.551 2.939 0 1 JFAF O=C1C(=O)N(CCN2CCN(NCc3ccc(Cl)cc3Cl)CC2)c2ccc(F)cc21 1772630972 YRWBHOCYPAGGQW-UHFFFAOYSA-N 451.329 2.984 0 1 JFAF COc1cc(OC)c2c(=O)nc(-c3cc(C)c(OC(=O)CC(=O)OC(C)(C)C(=O)O)c(C)c3)[nH]c2c1 1857564536 VNPGTXAXTIBAEW-UHFFFAOYSA-N 498.488 2.926 0 1 JFAF COc1ccccc1NC(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(Br)cc3)[C@H]2C1 206065883 GCHSDXSQINHPOC-HLIPFELVSA-N 460.328 2.661 0 3 JFAF CC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@@H]1[P@](=O)(O)C[C@@H](Cc1ccccc1)C(=O)O 14976181 DGMLSHVZZKUDPN-AABGKKOBSA-N 452.488 2.700 0 1 JFAF in-vitro CNCC(=O)N[C@H]1CCN2C(=O)c3cc(-c4cccc(C(F)(F)F)c4)ccc3NC(=O)[C@H]2C1 25202243 NMQTVWLNADOQEK-QFBILLFUSA-N 460.456 2.633 0 1 JFAF biogenic CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)Cc1cc(OC)ccc1C)C(C)C 26726884 KBSJWAVDWKXGHA-FXSPECFOSA-N 491.673 2.885 0 1 JFAF CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](C)N)C(=O)N[C@H](C)c1ccccc1 27427214 QZPAQYPSRXIPQS-WHBJXLRSSA-N 491.636 2.951 0 1 JFAF N[C@H](C(=O)N1CCCC1)[C@@H]1CC[C@H](OC(=O)Nc2ccc(I)cc2)C1 27994037 KDGSVHGIVBVYFE-KCXAZCMYSA-N 457.312 2.958 0 1 JFAF C[C@H](N)[P@](=O)(O)C[C@@H](CCCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O 28974298 RMPAKJHKSCQYEB-BOCKYXSRSA-N 484.537 2.895 0 1 JFAF CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3ccnc(C(F)(F)F)n3)CC2)(C(C)C)C1 71295909 PQCCUNFEYSQFHJ-KCESLBEFSA-N 499.578 2.732 0 1 JFAF COc1ccc([C@@H](O)CNc2ccc(CCNC[C@@H](O)c3ccc(O)c(CO)c3)cc2)c(OC)c1 73240784 XRSUPIYFYKQOFL-FTJBHMTQSA-N 482.577 2.913 0 1 JFAF O=C(NCCCN1CCCC1)[C@@H]1CCCN(C(=O)c2coc(-c3ccc4c(c3)OCO4)n2)C1 82081353 CIPMKZQVAKKRBR-GOSISDBHSA-N 454.527 2.525 0 1 JFAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)c2cc(OC)ccc2OC)C1 82197996 KNJNWFAYBPTVQP-DSKINZAPSA-N 450.576 2.627 0 1 JFAF CCCCO[C@H]1C[C@@H](C(=O)N2CC[C@H](NC(C)=O)C2)N(C(=O)c2c(-c3ccccc3)noc2C)C1 82199365 IBFATBCLHZOHJR-FKBYEOEOSA-N 482.581 2.787 0 1 JFAF CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NC[C@@H](C)O 82220932 ZDFDVWFWMISOMW-YCHSKHAHSA-N 482.577 2.790 0 1 JFAF CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)c1cnccn1)C[C@@H](C)[C@H](OC)CN(C)C2=O 95680452 SCMCBJOIDZZXFN-IEGUWTFLSA-N 497.596 2.862 0 1 JFAF COc1ccccc1NC(=O)N[C@H]1CC[C@H](CCNS(=O)(=O)c2ccc(Cl)cc2)O[C@@H]1CO 95904942 GSAJLXJRPSGHOX-LKUPVBHCSA-N 498.001 2.747 0 1 JFAF O=S(=O)(N[C@H]1CC[C@H](CCn2cc(-c3ccc(F)cc3)nn2)O[C@H]1CO)c1ccccc1F 95905493 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1772578232 GBCIXUXJJNQORH-WJGLBBAVSA-N 460.592 2.925 0 1 JFAF CCNCCOc1cc([C@@H]2C[C@@H](O)C[C@@H](CCc3ccc(O)c(OCO)c3)O2)cc(OC)c1O 2356369035 PCLJXDDPEPUTLT-ZVDOUQERSA-N 477.554 2.637 0 1 JFAF Cc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)Cc3nnnn3C3CCCC3)cc2c1 19220989 ZPGXMLVDODNRSO-UHFFFAOYSA-N 465.602 2.663 0 3 JFAF CCN1CCC[C@H]1CNC(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1cccnc1 4057139 QVSKVHWIRBPLKY-JJEOQYAHSA-N 452.555 2.610 0 1 JFAF COC(=O)C1=C(C(=O)OC)SC2(S1)C1=C(CCCC1)SC(C(=O)OC)=C2C(=O)OC 6019718 DUNAMSUQFBASFQ-UHFFFAOYSA-N 472.562 2.895 0 1 JFAF CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1[C@H]2OCCOC)COC(=O)[C@]3(O)CC 27196846 NFEQYVBPAPXQNE-ZCYQVOJMSA-N 466.490 2.509 0 1 JFAF CCO[C@H]1[C@H](C)O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H]1OCC 28875844 QHYACORLSJFJTH-PCOIHNDHSA-N 488.489 2.872 0 1 JFAF COc1n[nH]c2ncc(NC(=O)c3c(F)ccc(NS(=O)(=O)c4ccccn4)c3F)cc12 72178615 GBQVAOYSISRAJF-UHFFFAOYSA-N 460.422 2.693 0 1 JFAF CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1[C@@H](C)CC 82166495 LXFDYQJLVUCQMM-VJBMBRPKSA-N 472.630 2.811 0 1 JFAF O=C(NC[C@@H](O)c1ccccc1)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cnccn1 82208637 GIHLGMANBJSCEL-ACIOBRDBSA-N 452.555 2.506 0 1 JFAF CC[C@H](C)[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(C)C 82236987 KGKSUYXBRLXDSP-NDXORKPFSA-N 479.021 2.622 0 1 JFAF Cc1nc(NCc2ccccn2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1 84596747 NMJHIAFMRRUOQJ-NVGWVTIJSA-N 478.578 2.583 0 1 JFAF COc1ccc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1N1C[C@H](C)N[C@H](C)C1 95598543 LWRUDBOQBYWHJX-CALCHBBNSA-N 458.584 2.809 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C(=O)Cc2cccnc2)C[C@@H]1C 95691784 WEHQYIDEIBHSFW-HOOSLVGPSA-N 482.581 2.615 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccc2C(F)(F)F)OCc2cnnn2CCCC1=O 95810222 QZCZRKJJOTUXQW-KGVIQGDOSA-N 497.562 2.953 0 1 JFAF O=C(C[C@H]1CC[C@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1)N1CCC(Cc2ccccc2)CC1 95868948 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CCOC(=O)[C@H](CCc1ccccc1)[S@](=O)[C@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21 261174508 UOQBBOUITFIGTK-ZDZUFLLJSA-N 463.596 2.932 0 1 JFAF Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N[C@H](C)CO 299883624 RQMZSDLHOLBDRS-YHYVQYDKSA-N 463.534 2.947 0 1 JFAF Cc1c(I)cnn1[C@@H](C)c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1 587183428 YDHAHAWPFCMZTG-JTQLQIEISA-N 459.313 2.532 0 1 JFAF C[C@]1(F)CCN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc(N3C[C@@H]4OC[C@H]3[C@@H]4F)n2)C1 653678263 MBDSCIOEMXQBHZ-DXJCSPRDSA-N 454.428 2.586 0 1 JFAF C[C@H](C(=O)NCC(F)F)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(C)O)c3F)C2)cc1 1772643293 MCYCCNCSXIKAAP-WMLDXEAASA-N 482.503 2.908 0 1 JFAF C[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1 787102 VFYSOKCGJFGLSV-KKSFZXQISA-N 477.005 2.520 0 1 JFAF COc1ccc(CCNC[C@H](O)COc2ccc(Cc3nc(C(C)=O)c[nH]3)cc2)cc1OC 26019622 OJTNSNXDLZHYDI-FQEVSTJZSA-N 453.539 2.792 0 1 JFAF CN1Cc2cccnc2[C@H](N2CCN(C(=O)Cc3cc[n+]([O-])cc3)CC2)c2ccc(Cl)cc21 26505982 LQKAVYVOISWFQF-RUZDIDTESA-N 463.969 2.795 0 1 JFAF CC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccco1 27328098 NLQSCVDOWLITDK-WOJBJXKFSA-N 457.527 2.701 0 1 JFAF CC(C)S(=O)(=O)N1CCC(N(C)C(=O)NC2CCN(c3cc(F)cc(F)c3)CC2)CC1 29126126 SOEJVUNILPDXNW-UHFFFAOYSA-N 458.575 2.778 0 1 JFAF O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc21 45506184 GSPXPSPDVBRJRV-JHOKLZQASA-N 497.724 2.609 0 1 JFAF COCCCNC(=O)c1ccc2c(c1)[C@H](N(CCCN1CCCC1=O)C(C)=O)CC(C)(C)O2 82174190 XBIVYTIMDOTZFN-OAQYLSRUSA-N 459.587 2.916 0 1 JFAF O=C(Cn1nc(-c2ccccc2)c2c3c(c(=O)[nH]c21)CN(C(=O)C1CC1)CC3)NCc1ccco1 82196412 DUXBCIRLGJXTGH-UHFFFAOYSA-N 471.517 2.596 0 1 JFAF O=C(O)c1cccc(CNc2c3n(c(=O)n(Cc4ccncc4)c2=O)[C@H](c2ccccc2)CN3)c1 82209784 AOIGHPBNVRCKHX-NRFANRHFSA-N 469.501 2.779 0 1 JFAF C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)C1CCC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O 95701409 HSYNAELOMHHNIL-VKNUZYJBSA-N 450.601 2.747 0 1 JFAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c1ccccc1)O2 95703080 QTAVZODTPXRUHS-APQVDJIQSA-N 473.595 2.656 0 1 JFAF COC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3C(=O)N2C)O1 95888624 KNYLYJQRMIWZFE-XJABCFGWSA-N 488.562 2.740 0 1 JFAF COc1ccccc1CNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(C)=O)cc3C(=O)N2C)O1 95891711 CDMIQKDMUFILMN-ZCVJKFOLSA-N 481.549 2.741 0 1 JFAF C[C@@H]1C=NC(S(=O)(=O)N2CC[C@@H]3[C@H]2c2cc(-c4cccc(F)c4)ccc2N(C)[C@H]3CO)=N1 100135066 CFWOGHDNLYKEBY-ZKZNVZPYSA-N 456.543 2.825 0 1 JFAF CC(=O)O[C@]12C=C(C)[C@@H]([C@@H](C)C1)[C@H]1C(=O)N(CCCN3CCN(c4ccccc4)CC3)C(=O)[C@@H]12 101177730 WYGBIRAMGFCIIV-VGYZFIOTSA-N 465.594 2.718 0 1 JFAF Cc1cc(-c2ccco2)nc(N2C[C@@H]3CN(C(=O)c4c(F)cccc4-n4nccn4)C[C@H]3C2)n1 116827899 RLQRSDTYOLGDHZ-IRXDYDNUSA-N 459.485 2.973 0 1 JFAF CNC(=O)c1ccc(-c2ccc3c(c2)CCn2c-3cc(OC[C@@H]3COc4ncccc4O3)nc2=O)cn1 220202736 PAXFAXCFWCLXMK-LJQANCHMSA-N 497.511 2.502 0 1 JFAF CC(=O)O[C@]12C=C(C)[C@H]([C@@H]3C(=O)N(OCCCN4CCN(c5ccccc5F)CC4)C(=O)[C@H]31)[C@H](C)C2 254128350 LUTVROQGKPPUEP-PEZVSODSSA-N 499.583 2.788 0 1 JFAF CCOc1ccc(-c2nn(C(=O)CSc3nnc(O)nc3O)c(=O)c3ccccc23)cc1OCC 587671885 VNPCMMIMESLIML-UHFFFAOYSA-N 495.517 2.890 0 1 JFAF CCn1ncc2c(F)cc(C(=O)Nc3nnc(C4(C)CCN(C(=O)C(C)(C)O)CC4)s3)cc21 653848998 SEEMGOZGWDILNT-UHFFFAOYSA-N 474.562 2.950 0 1 JFAF O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2[C@H](c2c[nH]c3cnccc23)N1 963689083 XLTHEDWOTPOOJD-WPFOTENUSA-N 456.502 2.684 0 1 JFAF Nc1ncc(-c2ncccc2OC(F)(F)F)nc1C(=O)Nc1ncccc1N1CCC(N)CC1 1772649269 ISHUULBGXOVLLF-UHFFFAOYSA-N 474.447 2.594 0 1 JFAF O=C(Nc1cccc(C(F)(F)F)c1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2NS(=O)(=O)Cc1ccccc1 2356870794 XUTBDRAMEBIAOF-NCXUSEDFSA-N 486.468 2.908 0 1 JFAF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@H](C)C(=O)NCCCOC(C)C)C(=O)[C@]31C 15955489 OXSDTGQUYNWJJA-MYYSRTQBSA-N 456.543 2.532 0 1 JFAF biogenic N=C(N)c1ccc2[nH]c(-c3cc([C@H](CC(=O)O)C(=O)O)cc(-c4cccc(C(N)=O)c4)c3O)nc2c1 28572523 CBYXBTCUKCVBGI-INIZCTEOSA-N 487.472 2.628 0 1 JFAF Cn1c(-c2ccc(C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)nc2ccccc2c1=O 72116466 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CC(C)OC(=O)[C@H]1[C@@H](OC(=O)c2ccc(I)cc2O)C[C@@H]2CC[C@@H]1N2C 100805800 ZBVHUAVLYQHNQZ-ZFZWDLNGSA-N 473.307 2.957 0 1 JFAF CNC(=O)Nc1ccc(OC)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(F)ccc1O2 103235641 BQBIDAKKFBOFBK-SFHVURJKSA-N 459.518 2.795 0 1 JFAF Cc1ccc(F)c(-c2nc(C(=O)Nc3cnn(C)c3N3CCNCC(F)(F)C3)c(N)s2)c1 169699267 SVTJBVQKQQAAMB-UHFFFAOYSA-N 465.505 2.871 0 1 JFAF CCOc1ccc(Cc2cc([C@@H]3O[C@H]([S@@](C)=O)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)C[C@@H](C)O3)cc1 206072304 PEWBLOFKUFNNEJ-MPSPLRCVSA-N 497.009 2.512 0 1 JFAF CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2C[C@@H](O)[C@H](c3ccccc3)C2)CC1 261190827 ZCMYTEPEGVOXGO-XODARUQUSA-N 469.611 2.743 0 1 JFAF CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2c(F)cnc(Cl)c2[nH]1 586936789 NUWXKYIXDUEDTC-GFCCVEGCSA-N 481.358 2.858 0 1 JFAF Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3c(C)c(Br)cnc3[nH]2)cc1 586939611 BPQFAAOOBUDDGM-INIZCTEOSA-N 492.399 2.979 0 1 JFAF COc1cc([C@@H]2C3=C(COC3=O)N(CCN(C)C)c3cc4c(cc32)OCO4)cc(OC)c1OC 653823272 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COc1ncc(-c2cc(OC3CCOCC3)c3nc(=N)[nH]c(C)c3c2)cc1NS(=O)(=O)C1CC1 1857751516 ATWVCAADDAUCNW-UHFFFAOYSA-N 485.566 2.883 0 1 JFAF C[C@H](CO)CCC[C@H](C)[C@H]([C@H](O)CO)[C@]1(C)CC[C@H]2[C@@]3(C)CC[C@@H](O)C[C@H]3[C@@H](O)C[C@]2(O)C1 2356792363 JPWFZVRDADOXPZ-IXCJOWMSSA-N 470.691 2.860 0 1 JFAF CC=C(CCO)C(=O)OC(C)(C)[C@]1(CC2=C[C](N)NC=C2)Cc2cc3ccc(=O)oc3cc2O1 2356862581 XQCJRDOVRPVLAQ-SANMLTNESA-N 465.526 2.999 0 1 JFAF CC[C@@H](C)[C@H](NC(=O)C1CCC(CNC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(=O)O 8789930 FPGCWHRLVNLPSA-OOYAMKTBSA-N 467.607 2.924 0 3 JFAF CNC(=S)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 764888 IKUDCBXEVNWSAH-DFQSSKMNSA-N 488.654 2.673 0 1 JFAF NCc1cccc(NC(=O)CN2CCCC[C@@H](NC(=O)COc3ccc4ccccc4c3)C2=O)c1 13588685 KYUQDEXJRVERPD-XMMPIXPASA-N 474.561 2.813 0 1 JFAF COc1cc(SC)ccc1C(=O)N[C@@H]1CCN2C(=O)[C@H](CC3CCCCC3)NC(=O)[C@@H]2C1 25198109 WFDUEFBJGKFAKH-UXPWSPDFSA-N 459.612 2.975 0 1 JFAF biogenic COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)c(F)c1OCCN(C)C)NC2 58569245 SCVXFTRWQZQRMC-OAQYLSRUSA-N 453.518 2.818 0 1 JFAF CN[C@H](C)C(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)C(C)C 59064099 SOWOWEPRDWOROA-WTIAFYNJSA-N 464.610 2.632 0 1 JFAF Cc1c2c(n3c1CCCN1C[C@H](O)C[C@@H]1CNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O 71341365 IRRAGNCOBFDJHT-QZTJIDSGSA-N 450.583 2.833 0 1 JFAF COc1ccc(OC)c(C(=O)N2C[C@H](OCc3ccc(C(C)(C)C)cc3)C[C@@H]2C(=O)NCCO)c1 82213359 VRFSTQQPOHJDEF-FYYLOGMGSA-N 484.593 2.910 0 1 JFAF COc1ccc(OC)c(C(=O)N2C[C@@H](OCc3ccc(C(C)(C)C)cc3)C[C@H]2C(=O)NCCO)c1 82213362 VRFSTQQPOHJDEF-GMAHTHKFSA-N 484.593 2.910 0 1 JFAF Cc1ccc(S(=O)(=O)N[C@@H]2C=C[C@H](CC(=O)N3CCC(Cc4ccccc4)CC3)O[C@@H]2CO)cc1 95677222 BTASCBMIIFGVQJ-LGPLSSKUSA-N 498.645 2.829 0 1 JFAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3cc(C)on3)cc2OC[C@H](C)N(C(C)=O)C[C@H]1C 95687442 VQZUIODMJHYRIP-GTQRCTGISA-N 472.542 2.588 0 1 JFAF O=C(O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@H]1C(=O)N1CCc2ccccc2[C@@H]1CN1C(=O)c2ccccc2C1=O 95872204 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C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](/C=C\N(CC(=O)O)CC(=O)O)(C(F)(F)F)N1 587707561 VTFFMWJIKOTYRL-GCVJDVETSA-N 469.229 2.865 0 1 JFAF COC(=O)c1cc(-n2c(O)cc([C@@H](CC(=O)O)C(=O)O)c2O)c(Cl)cc1Br 587936995 MCELHWKUIJPKEI-SSDOTTSWSA-N 462.636 2.734 0 1 JFAF CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2noc(-c3ccccc3C)n2)[C@H]1NC(C)=O 1857543224 JBHKZKJWWKOPMB-TUNNFDKTSA-N 456.543 2.996 0 1 JFAF COc1cc([C@@H]2Oc3cc4c(c(O)c3C[C@@H]2O)C[C@@H](O)[C@@H](c2ccc(O)cc2)O4)cc(OC)c1O 2356393979 ZKYFKCRMBDFXAW-LSCRHLIXSA-N 482.485 2.895 0 1 JFAF CC=C(C)C(=O)OC[C@]12[C@@H](CCC[C@@]1(O)CO)[C@@](C)(CCC1=CC(=O)OC1)[C@@H](C)C[C@H]2O 2356431333 MIOANCGOVTTWSH-KXWHLAQLSA-N 450.572 2.676 0 1 JFAF C[C@@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@H](CO)CO2 2356488757 ZLPWWTIBBVLQOC-QCUPJEMASA-N 464.643 2.708 0 1 JFAF CC1=CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@]12CC[C@](C)(CC(=O)O[C@@H]1OC[C@H](O)[C@@H](O)[C@H]1O)O2 2356558289 SLPKODRFYLWMCT-AVQDGODXSA-N 452.588 2.849 0 1 JFAF CC1=CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@]12CC[C@](C)(CC(=O)O[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O)O2 2356558292 SLPKODRFYLWMCT-NCDVUXTMSA-N 452.588 2.849 0 1 JFAF CCCCCC[C@H](O)C=CCCCCCCC=CCCC(=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356608846 IQKISTNYFDXAGD-MPNJEVJCSA-N 486.646 2.894 0 1 JFAF O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)NC[C@H]3COc4ccccc4O3)c21 4077813 NRSKCFKQWUSEHV-INIZCTEOSA-N 493.379 2.867 0 3 JFAF aggregator CCc1ccc([C@H]2[C@@H]3C(=O)C[C@@H]4C(=O)N(C)C(=O)[C@@H]4[C@@H]3CN2S(=O)(=O)c2ccc(C)cc2)cc1 199361082 VQDVZRFHMBFTRE-HPGPFUFHSA-N 480.586 2.739 0 3 JFAF COc1cccc2cc(C(=O)[C@H]3C(=O)C(=O)N(CCN4CCOCC4)[C@@H]3c3ccc(F)cc3)oc12 1833032 PGCCGCLYMYDCEE-FCHUYYIVSA-N 480.492 2.864 0 1 JFAF CNCC(=O)N[C@H]1CCN2C(=O)c3cc(-c4cccc(C(F)(F)F)c4)ccc3NC(=O)[C@@H]2C1 4222235 NMQTVWLNADOQEK-LPHOPBHVSA-N 460.456 2.633 0 1 JFAF biogenic CC(C)(N)C(=O)N[C@H](CCCc1ccccc1)C(=O)N1CCC2(CC1)CS(=O)(=O)c1ccccc12 13687603 DVFXMCKENFZRHS-JOCHJYFZSA-N 497.661 2.579 0 1 JFAF COc1ccc([C@H](OC(C)=O)[C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c(C(=O)O)c1OC 14612473 BHGUILBSZCQXQU-UXHICEINSA-N 473.478 2.973 0 1 JFAF biogenic CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(OC3CCN(C)CC3)cc2)nc1 45496971 QDNFIDMXPOWPDX-UHFFFAOYSA-N 463.581 2.818 0 1 JFAF CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)NC[C@@H](C)O 82218623 DIPOTJKRIFUNHZ-VSTBCIAMSA-N 452.551 2.782 0 1 JFAF C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNCCF)c4ccc(Cl)cc4)CC3)c21 95571805 FBKMTIFHOJFMDP-ATZDWAIDSA-N 461.969 2.662 0 1 JFAF COc1ccc(C2=NN(CCNC[C@H](O)c3ccc(O)c(CO)c3)C(=O)[C@@H]3CCCC[C@H]23)cc1OC 95589756 WEDLHRUWVIHDGQ-XJUOHMSHSA-N 497.592 2.578 0 1 JFAF Cc1cc(C(=O)N2CCN(c3ccc(C(=O)NCCC4CC4)nn3)CC2)c(C(F)(F)F)o1 95597390 KJMXCRFBUNSWBZ-UHFFFAOYSA-N 451.449 2.889 0 1 JFAF Cc1nc(C)c(CC(=O)N2Cc3[nH]nc(NC(=O)c4ccc(N5CCN(C)CC5)cc4)c3C2)s1 95601741 IZFQKQWHEFPQRG-UHFFFAOYSA-N 479.610 2.572 0 1 JFAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2CCc2ccccc2)O1)NCc1ccc(F)cc1 95884936 UDXHVSCNWSIWRK-WSOYEBOPSA-N 456.558 2.684 0 1 JFAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCC(F)(F)F)O[C@H]1CO2 95891521 RIBMTKARUZDQKE-KYJSFNMBSA-N 471.476 2.874 0 1 JFAF COC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3C(=O)N2C)O1 95893186 QOIMCQVGUSYUFV-OZOXKJRCSA-N 492.525 2.570 0 1 JFAF CO[P@](=O)(N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](Cc1ccccc1)NC(=O)C(F)(F)F 100962687 LNMWZPXSXFGLJI-AAFFQKGLSA-N 457.389 2.759 0 1 JFAF O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)c(F)c2)C(=O)O1)c1ccc(Br)s1 113086529 AVDMAGXTFXQPIZ-LBPRGKRZSA-N 498.330 2.768 0 1 JFAF C[C@@H]1O[C@H](C)CN2c3c(cc4c(-c5ccccc5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 140293505 XDNYDODHLMBYAK-XAAFQQQXSA-N 464.453 2.525 0 1 JFAF C[C@@]12CC[C@H]3[C@@](C)([C@H](O)[C@@H]4OC[C@]5(C)OC(=O)C=C[C@@]3(C)[C@H]45)[C@]13O[C@@H]3C(=O)O[C@H]2c1ccoc1 255269677 TVLJKMICEJUYOB-UQEFSZIRSA-N 470.518 2.705 0 1 JFAF CO[C@@H]1[C@@H](O)[C@H](C)O[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@](O)([C@H](C)O)[C@@]5(C)CC[C@@H]43)C2)[C@H]1O 255286502 YYZQPDQBCGZPBO-POMSYYHWSA-N 494.669 2.928 0 1 JFAF COCCNC(=O)c1cccc(NC(=O)CCc2nc3ccc(Br)c(O)c3[nH]2)c1 587232106 UAOWTSFWOHCZCV-UHFFFAOYSA-N 461.316 2.979 0 1 JFAF CCOC(=O)C[C@@]1(COCCN2C(=O)c3ccccc3C2=O)CC(=O)c2cc(C)cc(N)c2O1 587389661 CDUHLAQVBSYPHQ-RUZDIDTESA-N 466.490 2.547 0 1 JFAF CCN(CC)c1ccc(-c2nn(C(=O)[C@@H]3CCCN(S(C)(=O)=O)C3)c(=O)c3ccccc23)c(O)c1 587667440 IYWIAFBWJZTNDG-QGZVFWFLSA-N 498.605 2.927 0 1 JFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(S(=O)(=O)NCC(=O)O)cc2)N1 587839871 JBGPVSVWIZTVEH-MLCYQJTMSA-N 457.321 2.575 0 1 JFAF COc1ccc(-n2c(Br)nc3c(NCCN4CCOCC4)nc(C)nc32)cc1OC 653866667 ACSCGUVGTCARMM-UHFFFAOYSA-N 477.363 2.648 0 1 JFAF O=C1C(=O)N(CCn2cc(COc3cc(=O)oc4ccccc34)nn2)c2ccc(Br)cc21 1772579599 JQEOGSBMWNVOPA-UHFFFAOYSA-N 495.289 2.956 0 1 JFAF CC=C(C)C(=O)O[C@@H]1C(C)=C[C@@]23C(=O)[C@@H](C=C(OC(C)=O)[C@H](O)[C@]12O)[C@@H]1[C@H](C[C@H]3C)C1(C)C 2356395864 WFYSBCMABMVDQV-DBSGUALUSA-N 458.551 2.861 0 1 JFAF COc1cccc(CNC(=O)[C@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)c2ccc(OC)c(F)c2)c1 198922127 ZMPZOCLFWCOKSQ-FGZHOGPDSA-N 483.540 2.755 0 3 JFAF COc1cc(F)ccc1N1CCN(CCCNc2c(C(=O)N(C)C)cnc3c2c(C)nn3C)CC1 13764600 JEHYIUUKVDHKND-UHFFFAOYSA-N 483.592 2.750 0 1 JFAF CCNC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1cccc(CNCCN2CCOCC2)c1 23360438 HHTLSXKTGBMUOL-UHFFFAOYSA-N 499.999 2.980 0 1 JFAF CNC(=O)NC1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1 26503673 RKVDJYGMZAFHDI-OAQYLSRUSA-N 458.628 2.874 0 1 JFAF CCCCCC(=O)OC[C@H](CO[P@](=O)(O)O[C@@H](C)[C@@H](N)C(=O)O)OC(=O)CCCCC 27407716 FDNQQJOWHGXHQX-HDMKZQKVSA-N 469.468 2.536 0 1 JFAF COc1ccc2c(c1)c(CC(=O)NCCCO[N+](=O)[O-])c(C)n2Cc1ccc(S(C)(=O)=O)cc1 28862830 YWWLVWUAYJXERR-UHFFFAOYSA-N 489.550 2.667 0 1 JFAF COc1cc([C@H]2O[C@H](c3cc(OC)c4c(c3)OCO4)[C@@H](CO)[C@@H]2COC(C)=O)cc(OC)c1O 60288628 AVKIXIWVEUGLHO-WVZRZZCNSA-N 476.478 2.747 0 1 JFAF O[C@](CN(Cc1cn(Cc2ccccc2F)nn1)C1CC1)(Cn1cncn1)c1ccc(F)cc1F 64510547 CQGDYOHHNSSWCX-XMMPIXPASA-N 483.498 2.888 0 1 JFAF O=C(Nc1ccnn1-c1ccccc1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1 72108687 TWMLIINATAHGQX-HKBOAZHASA-N 456.506 2.909 0 1 JFAF CN(C)CCOCCOC(=O)[C@@H](Cc1ccccc1)NC(=O)c1coc(-c2cccs2)n1 82081053 QNPPSPRKGUAKPE-GOSISDBHSA-N 457.552 2.866 0 1 JFAF O=C(NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)Nc1ccc(Cl)cc1 95676285 SOXWEHYVEMBZTM-SXLOBPIMSA-N 485.965 2.878 0 1 JFAF CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)c3ccncc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95861744 KQKNLAIOLKLINJ-PMAPCBKXSA-N 497.596 2.604 0 1 JFAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)NC(C)C)CC31CN(CC2CCOCC2)C1 95868851 GJTDFFQWGKHHQZ-QFIPXVFZSA-N 470.614 2.634 0 1 JFAF O=C(NC1CCC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@H]2N1Cc1cncnc1 95881741 FXEKXDJWVVQJEU-HJLMAQGISA-N 497.599 2.641 0 1 JFAF Cc1nn(C)cc1NC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)NC(C)C)cc3C(=O)N2C)O1 95891897 XOJCFKWHPQYSTA-PIPMEXSNSA-N 498.584 2.668 0 1 JFAF O=C(c1ccc2c(cnn2-c2ccccc2)c1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1 114828598 JKVNJLHMXDGKCY-UHFFFAOYSA-N 472.574 2.764 0 1 JFAF Cc1ccc(-n2nc(C3CCN(C4CNC4)CC3)cc2NC(=O)c2cnn3cccnc23)cc1 204771013 YTRYVEJWSQHUIW-UHFFFAOYSA-N 456.554 2.627 0 1 JFAF COC(=O)c1cc(Cl)c2nc(-c3ccc(S(=O)(=O)N4CCN(C(C)=O)CC4)cc3)[nH]c2c1 586956510 MNWPWLBXTURXBV-UHFFFAOYSA-N 476.942 2.523 0 1 JFAF C[C@]12C[C@@H](O)[C@H]3[C@@H](C[C@@H](O)C4=Cc5nc6cccc7c6c(c5C[C@@]43C)CC7)[C@H]1CC[C@]2(O)C(=O)CO 587215069 AAEFDQBWMDSJBH-CRARBRLLSA-N 489.612 2.750 0 1 JFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CS(C)(=O)=O)(c2ccc(S(C)(=O)=O)cc2)N1 587849437 LODJDKKLWWGREH-HXPMCKFVSA-N 490.416 2.814 0 1 JFAF COc1ccc(Cc2cc([C@@H]3O[C@H](SO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)CCCO3)cc1 1772609062 YDPXOPNHSNPKIN-PIBZIWMISA-N 468.955 2.951 0 1 JFAF CN1CCN(Cc2ccc(-c3cn4c5c3=CNC(=NCCCCCC[C@H](O)CCCC4)N=5)cc2)CC1 1772654809 VPDVHIDCAMWQER-VWLOTQADSA-N 490.696 2.715 0 1 JFAF COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCC(=O)NC1CCNCC1 1857762211 KLGVSZDDUQRAIU-UHFFFAOYSA-N 488.658 2.604 0 1 JFAF C=CC1=C(C)C(=O)NC1=Cc1[nH]c(C=C2NC(=O)C(C)=C2CCC(=O)O)c(CCC(=O)O)c1C 2356319411 DXWHHYOVLWSVQD-UHFFFAOYSA-N 465.506 2.966 0 1 JFAF COc1ccc2c(c1O)[C@]13CCN(C)[C@@]14C[C@H]2O[C@]4(O)[C@@H](OC)[C@@H](OC(=O)C=Cc1ccccc1)C3 2356400698 HIDHXGLBVLLDSU-AONZWOMRSA-N 493.556 2.920 0 1 JFAF CCN1C(=O)[C@@H]2[C@@H](c3ccc(-c4ccc5c(c4)OCO5)c(OC)c3)N3CCC[C@@]3(C(=O)OC)[C@@H]2C1=O 36386509 IISGOVPHVZRYLO-TZKYFUQOSA-N 492.528 2.774 0 3 JFAF COc1ccc(CN2C[C@@H](CO)O[C@@H](n3cnc4c(NCc5ccc(F)cc5)ncnc43)C2)cc1 61903323 KDBNIHGHVKCAHS-FCHUYYIVSA-N 478.528 2.978 0 3 JFAF O=C1C[C@]2(C(=O)N1)C(=O)N(Cc1nc3cc(C(F)(F)F)ccc3s1)C(=O)c1ccc(F)cc12 587146 GSAJQGVLZBMWHB-FQEVSTJZSA-N 477.395 2.921 0 1 JFAF Cc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@H](CC(C)C)C(=O)N2 756111 CNMVMNABZPYIIV-FTBPSBKWSA-N 496.652 2.977 0 1 JFAF CC(C)[C@H](NC(=O)Cn1c(-c2ccc(F)cc2)ncc(N)c1=O)C(=O)c1nnc(-c2ccccc2)o1 13862570 DJMMMRBLBPPJRD-FQEVSTJZSA-N 490.495 2.705 0 1 JFAF Cn1nnnc1C(/C=C/[C@H](O)C[C@@H](O)CC(=O)O)=C(c1ccc(F)cc1)c1ccc(F)cc1 25984555 HPFIYXJJZZWEPC-VIBWXPCQSA-N 456.449 2.590 0 1 JFAF in-vitro CC(C)C[C@H](NC(=O)Cc1ccsc1)C(=O)N[C@H]1C(=O)N(C)N(C(C)C)C(=O)c2ccccc21 27107164 DDVJBUDKFFSDRR-RBBKRZOGSA-N 484.622 2.917 0 1 JFAF O=C(O)[C@@H](Cc1ccccc1)N1C[C@@H]2CCN(S(=O)(=O)c3cc(Cl)cc(Cl)c3)[C@@H]2C1=O 29128675 SDBXVHANLMKILP-KYNGSXCRSA-N 483.373 2.911 0 1 JFAF O=C1[C@H]2[C@@H]3CC[C@@H]([C@H]4CC[C@@H]43)[C@H]2C(=O)N1CCCCN1CCN(c2nccnc2Cl)CC1 36093041 GNVHTRWGQROSFM-KYRVCDIISA-N 458.006 2.699 0 1 JFAF CCOC(=O)c1sc(Nc2nc(N3CCC(O)CC3)cc(N3CCC(N(C)C)CC3)n2)nc1C 40901589 NWLFMBMMASAEIP-UHFFFAOYSA-N 489.646 2.653 0 1 JFAF CCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3)nc2n(CCCOC)c1=O 43060545 WVNGOVBNOFPUTI-UHFFFAOYSA-N 495.511 2.766 0 1 JFAF C#CCN(C)C(=O)C[C@@H]1c2nc(NC(=O)C3CCC3)sc2C[C@H]2[C@]1(C)CC[C@@H](O)[C@@]2(C)CO 43553530 LASUNKTYOPSHRP-DORZFYORSA-N 473.639 2.779 0 1 JFAF biogenic N[C@@H](Cc1nc(-c2ccc(F)cn2)no1)C(=O)NC1=C(C(=O)O)C[C@H](c2cccc(F)c2)CC1 49111658 SVSZUQREUVBVAY-DYVFJYSZSA-N 469.448 2.702 0 1 JFAF COCC(=O)N[C@H]1CCN(c2nc(NCc3ccccc3OC)c3cc(OC)c(OC)cc3n2)C1 82119160 WOOYFUHHPZKLFF-KRWDZBQOSA-N 481.553 2.609 0 1 JFAF CC[C@H](C)Nc1ncc(C(=O)N2CCN(C(C)=O)CC2)c(-c2cc(OC)c(OC)c(OC)c2)n1 82216688 ZFYLJTCRKDMOGR-HNNXBMFYSA-N 471.558 2.684 0 1 JFAF CC(C)NC(=O)N(C)C[C@@H]1Oc2c(NC(=O)c3ccncc3)cccc2C(=O)N([C@@H](C)CO)C[C@H]1C 95834607 HSUARPSUGIMZCS-FGSXEWAUSA-N 497.596 2.604 0 1 JFAF COc1cccc(NC(=O)N2CC(=O)N3[C@H](CO)[C@@H](c4ccc(Br)cc4)[C@@H]3C2)c1 95866743 LVSZIZSXMFDXKS-NSHGMRRFSA-N 460.328 2.661 0 1 JFAF Cc1ccccc1S(=O)(=O)NCc1noc(-c2nn(CCn3ccnc3)c3ccccc23)n1 117047304 CTKJUCYGIQKZFA-UHFFFAOYSA-N 463.523 2.770 0 1 JFAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(NCc4cc(C(F)(F)F)ccc4F)nc23)N1 145149874 IUNUQCNYZHGVJZ-NSIKDUERSA-N 476.394 2.649 0 1 JFAF COc1ccccc1N1CCN(CCCN2C(=O)[C@@H]3[C@H]4C(C)=C[C@](OC(C)=O)(C[C@@H]4C)[C@@H]3C2=O)CC1 195194724 SZYCTBFARGECPN-HKSODBGBSA-N 495.620 2.726 0 1 JFAF O=C(CN1c2nc(N3C[C@@H]4C[C@H]3CO4)cc(=O)n2CC[C@H]1C(F)(F)F)c1ccc(F)cc1F 210893317 BDHQCGWNERWCBU-DCGLDWPTSA-N 470.398 2.523 0 1 JFAF CCCn1nc(C(=O)OC)cc1[C@H]1c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963140158 JJDOMQLKNHYMKH-CABCVRRESA-N 450.517 2.872 0 1 JFAF O=C1[C@@H]2Cc3nc[nH]c3[C@@](c3ccc(C4OCCO4)s3)(C3CCCC3)N2C(=O)[C@@H]2CCCN12 963216578 DVEYETKQONWQHB-UAVUOLJFSA-N 468.579 2.708 0 1 JFAF COC(=O)C[C@@H]1N(C(=O)OC(C)(C)C)CC[C@@]12N[C@@H](C(=O)O)Cc1c2cnc2ccccc12 963228210 NTVYLIGZWKRLCZ-IMWIBFENSA-N 455.511 2.602 0 1 JFAF CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CCO)CC4)cn3)nc2n(C2CCCC2)c1=O 1772583111 ICLQNDXQZZZKHV-UHFFFAOYSA-N 491.596 2.671 0 1 JFAF COc1ccc(C(=O)N[C@H](Cc2ccc3cc(OCCCN4CCNCC4)ccc3c2)C(=O)O)cc1 1772600916 SJOABAFHIVMZBI-AREMUKBSSA-N 491.588 2.948 0 1 JFAF Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1[C@H]1OC[C@](C)(CN)CO1 1772614058 ZVVFGYMXEIFRDR-MXVIHJGJSA-N 464.498 2.667 0 1 JFAF CCCN[C@H]1CC[C@H](CS(=O)(=O)N2CCC(NC(=O)c3cc(C4CC4)on3)CC2)CC1 1857572197 RFUFFOBOFVCBCU-SAABIXHNSA-N 452.621 2.634 0 1 JFAF COc1ccc2nc(CNc3nc(N4CCOCC4)nc4c3ncn4-c3cccnc3)[nH]c2c1 1857639250 NCXXNDPQZABATO-UHFFFAOYSA-N 457.498 2.544 0 1 JFAF CNC(=O)CCCCCOc1ccc2c(OCCn3nc(-c4cnn(C)c4)ccc3=O)ccnc2c1 1857646946 OYLZQXJUADQEMH-UHFFFAOYSA-N 490.564 2.956 0 1 JFAF COc1ccc(-c2cc3c(NCc4nc(O)c(O)c(C(=O)O)n4)ncnc3nc2SC)cc1 1857756466 NGNDNIDPELUOPU-UHFFFAOYSA-N 466.479 2.934 0 1 JFAF C[C@H]1O[C@@H](O[C@H](C)[C@]2(O)CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@@H](O)[C@H]1O 2356368532 MAINMVKXEJVABX-URKNYMQDSA-N 466.615 2.845 0 1 JFAF CC(=O)OC[C@]1(C)[C@H](OC(C)=O)CC[C@]2(C)[C@@H]1[C@H](OC(C)=O)C(=O)[C@H](C)[C@@]21CC[C@@](C)(CCO)O1 2356428905 BTOUAJKAVXLICM-BOACDROBSA-N 496.597 2.745 0 1 JFAF COCCN(C[C@@H]1CCCN2CCCC[C@@H]12)C(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 2356750993 GAPGMZFVKJTQGF-VWPQPMDRSA-N 471.598 2.550 0 1 JFAF CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N1CC[C@@H]2CCN(Cc3ccccc3)C[C@@H]21 199266517 HWYPOIWYBXPUDA-CQJMVLFOSA-N 462.638 2.820 0 3 JFAF CCCCc1cc(=O)oc2cc(C)cc(OCC(=O)NCC(=O)N[C@@H](C(=O)O)[C@@H](C)CC)c12 15955916 GCNFIIVKIOMQFP-NPMXOYFQSA-N 460.527 2.555 0 1 JFAF biogenic CC(C)[C@H](NC(=O)C[C@@H](C)C1CCCCC1)C(=O)N1CCCC[C@H]1C(=O)NCCC(=O)O 29564519 RBKYBVSQLBDNGD-LZNRXBQRSA-N 451.608 2.706 0 1 JFAF COc1cc(S(C)(=O)=O)ccc1C(=O)N[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O 33819258 QFZHYISYPSMNDW-QFIPXVFZSA-N 463.515 2.644 0 1 JFAF O=C(O)C1CCN(CCN2CCN(Cc3cccc(Oc4ccccc4)c3)S2(=O)=O)CC1 73222178 OKOROPKVOYWSRY-UHFFFAOYSA-N 459.568 2.638 0 1 JFAF C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cccnc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O 95700799 VIEISNYHPONQIZ-AJSPWDPRSA-N 473.595 2.656 0 1 JFAF COc1ccc(-c2ccc3n(c2=O)C[C@H]2[C@@H]3N(CC3CCCC3)[C@@H](C(=O)N(C)C)[C@@H]2CO)cc1 95884554 BQGNOLIJCHASHD-YQIMAOPZSA-N 465.594 2.766 0 1 JFAF CCS(=O)(=O)NC[C@H]1CC[C@H](NC(=O)CN2C(=O)CC(C)(C)Sc3ccccc32)CC1 101441264 FAZKURPVTQDPIS-CALCHBBNSA-N 467.657 2.908 0 1 JFAF COc1ccccc1N1CCN(CCN(C(=O)C23C4C5C2C2C3C4C52C[18F])c2ccccn2)CC1 102906207 PJPXYNKEROPCAD-GBHUPVCCSA-N 473.583 2.953 0 1 JFAF COc1cc2nc(N(C)C[C@@H](O)c3ccccc3)nc(N[C@H]3CCCCNC3=O)c2cc1OC 299882073 PDCMSPQMXPVHCS-AZUAARDMSA-N 465.554 2.897 0 1 JFAF O=S(=O)(c1ccc2nc(-c3nnn(-c4ccc(F)cc4)c3C3CC3)[nH]c2c1)N1CCOCC1 587168792 MRPVMAKFHWGUKK-UHFFFAOYSA-N 468.514 2.848 0 1 JFAF CC1(C)C=Cc2c(ccc3c4c(n(O)c23)C(C)(C)[C@@H]2C[C@]35CCCN3C(=O)[C@]2(NC5=O)[C@H]4O)O1 1857575328 KBYWSVRLMAHAQP-MRNHWPAESA-N 463.534 2.637 0 1 JFAF Cc1cc(O)nc(-n2ncc(C(=O)N3CCN(c4ccccn4)CC3)c2Cc2ccccc2)n1 1857588920 GCESFLDXEPNXOO-UHFFFAOYSA-N 455.522 2.625 0 1 JFAF COc1ccccc1N1CCN(C[C@@H](O)CN2C(=O)N[C@@](C)(c3ccc4ccccc4c3)C2=O)CC1 1857654745 XEBUJQRPSLQFLB-LXFBAYGMSA-N 488.588 2.799 0 1 JFAF CNc1cc(F)cc2c3c(N4CC[C@@H](N(C)C)C4)[nH]c(CNC(=O)c4ccco4)nc-3nc12 1857767583 AQJBHKNEDXKTCW-CQSZACIVSA-N 451.506 2.907 0 1 JFAF C[C@H]([C@H](O)[C@H](O)[C@H](C)C(C)(C)O)[C@@H]1CC[C@@H]2[C@@H]3COC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@]12C 2356313543 IGZXDKCXHICLQE-ACBRFXJPSA-N 496.685 2.505 0 1 JFAF CC1=C[C@H](CNS(=O)(=O)c2ccc(F)cc2)[C@@H](C(C)C)C[C@H]1CC(=O)NCCN1CCOCC1 2356318408 NXQBAPABKJJWQP-YZUZCNPQSA-N 495.661 2.797 0 1 JFAF CNC[C@@H]1C=CN(C(=N)NC)C[C@]12[C@H]1CC[C@@H](C)[C@@]23C[C@](O)(COC2CCCC2)C(C(=O)O)=C3C1 2356415646 ROJVMZITBUSOCT-MUMDNNPVSA-N 486.657 2.703 0 1 JFAF CO[C@@H]1C=C[C@H](O)C[C@H](O)CC=CC=C[C@H](O)CC=CC=CC(=O)O[C@@H](C)CCC[C@H]1O 2356715924 WZDPGEFEZSUJAT-FSDTYVLISA-N 450.572 2.512 0 1 JFAF Cc1noc(C)c1COc1ccc(C(=O)N[C@H]2CN(C3CCN(C)CC3)CCC[C@H]2O)cc1 2356819979 FGWXZJCTIKGDAS-BJKOFHAPSA-N 456.587 2.520 0 1 JFAF Cc1ccsc1C(=O)N1CC[C@@]1(C)C(=O)NS(=O)(=O)c1ccc(Br)cc1 61904716 VAVGHZRGFNHLBS-KRWDZBQOSA-N 457.371 2.929 0 3 JFAF CCOC(=O)N1CCN(C(=O)C[C@@H]2C[C@@]3(C(=O)OCC)CCC=C3N(Cc3ccco3)C2=O)CC1 95603002 RFSOBCCUGITQLI-CJAUYULYSA-N 487.553 2.546 0 3 JFAF COc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N2CCOCC2)c(OC)c1OC 769590 CVHWNNLVMHVECF-RBBKRZOGSA-N 469.538 2.729 0 1 JFAF CNC(=O)c1nccc2c(O[C@@H](C)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)ccc(F)c12 45254132 ZNARIMRWAILYDS-SJORKVTESA-N 478.524 2.874 0 1 JFAF CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@@]1(c2cccc(-n3cccn3)c2)CCCOC1 45283678 WYAJCDWGUPQGAC-NXCFDTQHSA-N 484.547 2.854 0 1 JFAF C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCCC[C@H]1c1ccccc1)c1ccc(-n2cccn2)cc1 71333801 ZOKQJQBCYOXVPM-VCFYHUQZSA-N 462.550 2.525 0 1 JFAF CCCOCCn1c(=O)nc(N[C@@H]2CCCC[C@@H]2C(=O)O)c2nnc(-c3ccc(OC)nc3)cc21 73195776 NUOAFYWWCXBAEP-DLBZAZTESA-N 482.541 2.739 0 1 JFAF COc1ccc(CNc2nc(N3CCC[C@H](C(N)=O)C3)nc3cc(OC)c(OC)cc23)cc1OC 82125915 SYGPRHKHRHKRDA-INIZCTEOSA-N 481.553 2.978 0 1 JFAF Cc1onc(-c2ccccc2)c1C(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCO 82209727 TXKUIUMPIMNIIN-LEWJYISDSA-N 455.555 2.939 0 1 JFAF CC(=O)OC(C)(C)C(=O)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(F)(F)F)C1 82222869 MVUIUFKIVJPDPZ-UHFFFAOYSA-N 454.449 2.781 0 1 JFAF COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)[C@@H]1N[C@H]1C)CC2 95554668 ALAMPVRSMWVZQD-LBJGKRIESA-N 456.564 2.925 0 1 JFAF O=C(NC1CCCCC1)N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(Cl)cc2)O[C@H]1CO 95675660 DFLSSFAMCLDBJA-SXLOBPIMSA-N 474.023 2.549 0 1 JFAF CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(C(=O)c2cccnc2)C[C@H]1C 95689507 GCQIYZLQWHNMPN-DGGJZMOXSA-N 468.554 2.686 0 1 JFAF C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)Cc1ccncc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O 95709318 KSNLOAXLEIAZEW-UTRJGMHOSA-N 487.622 2.584 0 1 JFAF CNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4ccc(F)cc4)cc3C(=O)N2C)O1 95888425 QQFUJZJCRLIMGX-QFUCXCTJSA-N 455.486 2.595 0 1 JFAF COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)NCc3ccc(Cl)cc3)O[C@H](CO)[C@H]1O2 95899948 YMFRBHLBWOVARH-FCMRVMJTSA-N 474.941 2.626 0 1 JFAF COc1ccc(NC(=O)N[C@@H]2CC[C@@H](CCNS(=O)(=O)c3cccc(Cl)c3)O[C@@H]2CO)cc1 95907546 NWUDVHKVRBWOCH-CEWLAPEOSA-N 498.001 2.747 0 1 JFAF CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)[C@H]1CC[C@@H](C(N)=O)CC1 102919079 DLEJHBNVQDLRLR-JOCQHMNTSA-N 458.515 2.856 0 1 JFAF CCCCc1nnc(S(C)(=O)=O)n1Cc1ccc(NC(=O)c2ccccc2-c2nnn[nH]2)cc1 103214564 OAEIIXQUSGIRNW-UHFFFAOYSA-N 480.554 2.505 0 1 JFAF CCNCc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)o1 145976127 PHJOGIRUMSJDEO-IRXDYDNUSA-N 452.559 2.845 0 1 JFAF C[C@H]1C[C@@]2(C)CC(=O)[C@@H]1[C@@H]1C(=O)N(CCCCN3CCN(c4ccc(F)cc4)CC3)C(=O)[C@@H]12 169292783 ZTVYIRQACQTQIN-ACNWBYGOSA-N 455.574 2.964 0 1 JFAF COc1ccccc1N1CCN([C@H](C)CN2C(=O)N[C@H]3c4ccccc4S[C@H]3C2=O)CC1 195098045 ZSFSLJPKAANIKP-URZJWIJPSA-N 452.580 2.973 0 1 JFAF CC(C)(C)NC(=O)[C@@H]1N(c2cccnc2)C(=O)[C@@H]2[C@@H](C(=O)Nc3ccccc3)[C@]3(C)C=C[C@]21O3 195390264 CXXRAQWRKZUDLF-BVGIUOQCSA-N 460.534 2.680 0 1 JFAF COCCO[C@H]1CN(c2ncc(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl 204267957 KFCCSYBFBXJLKC-MNOVXSKESA-N 477.370 2.825 0 1 JFAF Cc1cc(=O)oc2cc(SCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)ccc12 299839936 UATGHVVEKRPHKU-UHFFFAOYSA-N 460.489 2.727 0 1 JFAF CC(=O)c1nc(CC(=O)N2[C@H](C(=O)N[C@H](CO)c3cccc(Cl)c3F)C[C@H]3C[C@H]32)n2ccccc12 473179079 HWEYWSFRUNZRGT-JRJVTICQSA-N 498.942 2.711 0 1 JFAF COc1cccc2nc([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c12 587045788 PFSRQEOAKSYQTK-MWUWBQKZSA-N 474.631 2.584 0 1 JFAF O=C(O)CC1(CC(=O)N[C@@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5cccs5)n4)CO[C@H]23)CCCC1 2356856122 RXHBUGNAVMVHKI-VAKZPMALSA-N 472.567 2.693 0 1 JFAF COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4COCC4(C)C)cc3)o2)cc1 2723504 QQHAYKBTHKPKQW-UHFFFAOYSA-N 458.496 2.755 0 3 JFAF CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(Br)cc1)N1C(=O)c3ccccc3NC(=O)[C@@H]21 12726467 RYMOKZFCGCGTJW-XMTFNYHQSA-N 468.307 2.588 0 3 JFAF CCO[C@@H]1C=C[C@H](OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@]1(O)COC(=O)c1ccccc1 14489611 HSNLHHFYRZYQMK-IYXIZZNPSA-N 454.475 2.707 0 1 JFAF biogenic Cc1oc2nc1C(=O)N[C@H](C)c1nc(cs1)C(=O)N[C@@H](C)c1nc(cs1)C(=O)N[C@@H]2C 14721470 VSHFFGIAFGCZHA-HRDYMLBCSA-N 460.541 2.682 0 1 JFAF biogenic CC(C)[C@@H](NC1=NS(=O)(=O)N=C1Nc1cccc(C(=O)N(C)C)c1O)c1cccc(F)c1 29037894 PASCQQQYSMLKAC-QGZVFWFLSA-N 461.519 2.687 0 1 JFAF CCN1CCC(NC(=O)c2csc(NC(=O)c3ccc4cc5n(c4c3)[C@@H](C)CNC5=O)n2)CC1 29127875 GITCIQPIHDKHIG-AWEZNQCLSA-N 480.594 2.869 0 1 JFAF COc1ccc(C(=O)C(=O)N2[C@H]3CCC[C@@H]2[C@H]2c4c(cc(OC)cc4OC)CCN2C3=O)cc1 34799821 JIVOOUMBLXKLOX-QTEQDKRBSA-N 464.518 2.784 0 1 JFAF CCOP(=O)(OCC)[C@@H](C(=O)OC)c1cc2c(s1)=C(C)O[P@](=O)(OCC)C=2C(=O)OC 64448264 NPMLOUDIDCOLJQ-DHMKHTPVSA-N 496.411 2.897 0 1 JFAF O=C(O)Cn1nnc(-c2cc(N3CCC4(CCc5c(OC(F)(F)F)cccc5O4)CC3)no2)n1 68245859 IQHQDZNRKGZLGK-UHFFFAOYSA-N 480.403 2.676 0 1 JFAF N[C@@H](CC(=O)N1CCN(C(=O)c2cccc(-c3ccccc3)c2)CC1)C(=O)N1Cc2ccccc2C1 72108566 GYMGDCNHHDZFJG-SANMLTNESA-N 482.584 2.898 0 1 JFAF COc1cc(CNc2nc(N3CCN(c4ncccn4)CC3)ncc2C)cc(OC)c1OC 82204398 NBMBVQWINWDICK-UHFFFAOYSA-N 451.531 2.540 0 1 JFAF CC[C@H](CC[C@H](O)C[C@@H](CCc1ccc(O)c(OC2CCNCC2)c1)OC(C)=O)CNC(=N)NC 85628290 FVQZNHJIMDFTDR-UNWVZKJWSA-N 492.661 2.688 0 1 JFAF biogenic,in-vitro COc1ccc(NC(=O)N2CC(=O)N3[C@H](C2)[C@H](c2ccc(Br)cc2)[C@@H]3CO)cc1 95797247 MDIYKUMEFYKWKI-HBFSDRIKSA-N 460.328 2.661 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2c(NS(=O)(=O)c3ccc(Cl)cc3)cccc2C1=O 95859923 DAASAZQYGRCLHA-VWKPWSFCSA-N 496.029 2.923 0 1 JFAF COC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NS(=O)(=O)c4ccccc4F)cc3C(=O)N2C)O1 95868121 ZVEHYANGAJNEBI-MOXGXCLJSA-N 492.525 2.570 0 1 JFAF O=C(CN1CCOCC1)N1CCCCN2[C@@H](CO)[C@H](c3ccc(-c4ccccc4F)cc3)[C@@H]2C1 95874875 YTWPDVYAXHEBKD-OHSXHVKISA-N 467.585 2.576 0 1 JFAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2cccc(F)c2)O1)NCc1cccc(F)c1 95884764 WKDVSSRZFJFDJM-XQUALCHDSA-N 460.521 2.781 0 1 JFAF CN1C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@H]2O[C@H](CC(=O)NC3CCCC3)CC[C@@H]21 95888379 RDWMYXDJDPTFHZ-ODGPQVTHSA-N 499.608 2.881 0 1 JFAF COc1ncc(-c2ccc3nc(NC(C)=O)nn3c2)cc1NS(=O)(=O)c1ccc(F)cc1 96921871 QBNYBMSPQYXIKK-UHFFFAOYSA-N 456.459 2.698 0 1 JFAF Cc1cc(C)c(CNC(=O)c2cc(-c3cnn(C)c3)cc(N(C)C3CCNCC3)c2C)c(=O)[nH]1 98185682 CGZMRFPRXDDQFN-UHFFFAOYSA-N 462.598 2.819 0 1 JFAF CCOCC[C@]1(Oc2ccc(Oc3ccc(-c4nccs4)cc3)cc2)C(=O)NC(=O)[C@@H](N)C1=O 101035045 FQEZYKOXVAISOF-YADARESESA-N 481.530 2.699 0 1 JFAF C=CS(=O)(=O)NC[C@@H]1C[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2O1 220716227 OSTBDBSZVMPDCC-QJUOVVKFSA-N 459.564 2.776 0 1 JFAF C[C@@]1(c2ccc(S(=O)(=O)NCC(=O)O)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587610459 XSVGKVBBKSGATK-REWPJTCUSA-N 469.471 2.632 0 1 JFAF CCOC(=O)c1nnn(C[C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c1C(=O)OCC 587761716 VCHPUNAGCWFDOY-GIPWTMENSA-N 483.338 2.983 0 1 JFAF O=C(NCc1ccc(CNS(=O)(=O)c2cccnc2)cc1)c1ccc(CNc2ncccn2)cc1 1857758645 YYSCMYOVDKXMTN-UHFFFAOYSA-N 488.573 2.892 0 1 JFAF C[C@]1(O)CCC[C@@H]2c3c(cc4oc([C@H](O)CCNC(=N)N)cc(=O)c4c3OC3CCCC3)O[C@H]21 2356293325 MBMNMNSNKLZVSL-VEKAMDMSSA-N 471.554 2.800 0 1 JFAF COc1cc(CCC(=O)O[C@H]2[C@H]3C4=CCCN5CCC[C@@H]([C@H]2O)[C@@]45C[C@@H](C)[C@@H]3OC(C)=O)ccc1O 2356784847 QKLBNMIUTTXAQN-CJFWFQOYSA-N 499.604 2.988 0 1 JFAF C=CC(C)=CC[C@H]1[C@@](O)(CSC[C@@H](NC(C)=O)C(=O)O)[C@@H](O)C[C@H]2[C@@](C)(CO)CCC[C@]21C 2356805447 ZTDOCJYRRFHVBK-LYMIXHCVSA-N 483.671 2.748 0 1 JFAF CCOc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 769566 JDDYBDKSLUFTCO-CYSDGLOUSA-N 464.566 2.980 0 1 JFAF CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)N4C[C@@H](C)C[C@H](C)C4)CC3)cc2C[C@@H]1C 9397075 ZUXJMYJHYBDFMS-BZSNNMDCSA-N 461.628 2.889 0 1 JFAF COc1cc([C@H]2c3cc4c(cc3[C@H](OC(C)=O)[C@H]3COC(=O)[C@@H]23)OCO4)cc(OC)c1OC 13783746 SASVNKPCTLROPQ-RWXMBLCBSA-N 456.447 2.980 0 1 JFAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)[C@H](CC(=O)N2CCCC2)c2cc3ccccc3nc2-1 29390954 JKMXNZYZNVMRDB-IBVKSMDESA-N 459.502 2.633 0 1 JFAF Cn1cnc(C(=O)NCC(C)(C)CN(C2=NS(=O)(=O)c3cc(F)ccc32)c2ccccc2)c1 64560374 JPZVPWVQRYHHBM-UHFFFAOYSA-N 469.542 2.971 0 1 JFAF CCOC(=O)C1=CC(=C2CCC(=O)CC2)c2c(OC)c3c(c(CO)c2O1)O[C@H](C(C)(C)O)C3 85594986 QDFMIXBBGISRBI-IBGZPJMESA-N 458.507 2.998 0 1 JFAF biogenic,in-vitro CC(=O)N(C)C[C@H]1Oc2cc(-c3ccc(F)cc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C 95726075 AWYDSBKYHRKIPX-WJONJSRFSA-N 464.559 2.740 0 1 JFAF CNC[C@@H]1Oc2ccc(NC(=O)Nc3ccc(OC)cc3)cc2CC(=O)N([C@H](C)CO)C[C@H]1C 95822625 RQWJWORVZYGQGA-QZMQVMSPSA-N 470.570 2.708 0 1 JFAF CCNC(=O)[C@H]1[C@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@@H]([C@@H]1CO)N2CCC(F)(F)F 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O=C1COc2c(cccc2N2CCN(C[C@H](O)COc3ccccc3C(=O)c3ccccc3)CC2)N1 473145159 LLNGPIQOLNBVEZ-NRFANRHFSA-N 487.556 2.810 0 1 JFAF O=C1CN(C(=O)CN2CCO[C@H](c3cc(CCOc4ccc(F)c(F)c4)[nH]n3)C2)c2ccccc2N1 618016968 YUNSGMAFZJQAGU-QHCPKHFHSA-N 497.502 2.668 0 1 JFAF O[C@](CN1CCC(c2nnc(-c3ccco3)o2)CC1)(Cn1cncn1)c1ccc(F)cc1F 653751767 XDQBVQOQXXCZLQ-JOCHJYFZSA-N 456.453 2.967 0 1 JFAF C[C@]1(c2ccc(OCC(=O)N3CCOCC3)cc2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962766543 OJCYOXGUOJGIRO-NFBKMPQASA-N 462.468 2.833 0 1 JFAF COc1ccc(C(=O)N2CC[C@H](CC(=O)O)[C@H](CCN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C2)cc1 2356428513 OBWQZBHZTXULDO-ADHNFCLRSA-N 493.604 2.919 0 1 JFAF C[C@]1(C(=O)NS(=O)(=O)c2cccc(OC(F)F)c2)CCN1C(=O)CCc1cccs1 61902471 BDOOKGATBNBGPP-LJQANCHMSA-N 458.508 2.778 0 3 JFAF CC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)N3CCN(c4cccc(C)c4C)CC3)ccc21 8595273 ZIVRGWZCDVLWQM-UHFFFAOYSA-N 469.607 2.725 0 1 JFAF Cc1cc(NC(=O)CSc2nc3nccnc3c(=O)n2CCc2c[nH]c3ccccc23)[nH]n1 9405273 MMOSRFOPTQZCTQ-UHFFFAOYSA-N 460.523 2.673 0 1 JFAF Cc1c(CN(C)C[C@H](O)c2cc[nH]n2)sc2c(=O)c(C(=O)NCc3ccc(F)cc3)cn(C)c12 28822552 QTJSANFXFFHRHB-IBGZPJMESA-N 483.569 2.866 0 1 JFAF CN1CCN(C/C=C/C(=O)N2CCc3c(sc4ncnc(N[C@H](CO)c5ccccc5)c34)C2)CC1 64513217 IUBKYBMKRBNWRR-WKOQKXSESA-N 492.649 2.525 0 1 JFAF O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC1=O)c1csc(-c2ccccc2)n1 82068936 IAPNKCLYPVBRJV-PMACEKPBSA-N 462.575 2.936 0 1 JFAF O=C(NCC1CC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@@H]1N2C(=O)C1CCC1 95881621 IAXCLMCZIRASFG-RONVXQAYSA-N 487.600 2.835 0 1 JFAF O=C(Nc1ccccc1F)N[C@@H]1CC[C@H](CCNS(=O)(=O)c2ccc(Cl)cc2)O[C@H]1CO 95908114 FXQPIHLBIKTXQP-YSGRDPCXSA-N 485.965 2.878 0 1 JFAF O=C(OC1([C@H]2COC[C@@H](C3CC3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1C[C@@H]2CC[C@@H](C1)N2 101874805 XCIXHYKGCPOHEL-JYAXBFRTSA-N 496.029 2.614 0 1 JFAF Cn1nc(-c2cc(NS(C)(=O)=O)ccc2Oc2ccccc2)c2cc(C(=O)O)[nH]c2c1=O 146758511 FHQSOCYIXBWLOM-UHFFFAOYSA-N 454.464 2.791 0 1 JFAF O=C(Nc1ncc(Br)s1)[C@@H]1[C@@H]2CC[C@H]([C@H]1C(=O)NC1CCNCC1)C21CC1 168566343 PKUKVTQEPCNOCC-AYRXBEOTSA-N 453.406 2.765 0 1 JFAF COC(=O)[C@H]1C[C@@H]2COC[C@@H](C1)[C@H]2NC(=O)[C@@]1(C)CCCN1S(=O)(=O)c1cccc(Cl)c1C 169294968 HPTXYEAGBKMMKR-VNJMDSNPSA-N 499.029 2.522 0 1 JFAF CNCCN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(CC(=O)NC)c3)nc2c1 204148032 YIKYPGSFLXUTQT-UHFFFAOYSA-N 475.553 2.614 0 1 JFAF C[C@@H](C(=O)Nc1ccc(Nc2nccc(-c3cnc(N4CC[C@H](F)C4)c(C#N)c3)n2)cn1)N(C)C 221299229 DSZZCMNXPZMQNP-YJBOKZPZSA-N 475.532 2.986 0 1 JFAF COc1c(N2C[C@@H]3CCCN[C@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(O)cc3)c12 253838022 ZYSIMNRZKULPEV-DJJJIMSYSA-N 453.470 2.730 0 1 JFAF Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2ccc(OCCN(C)C)cc2[nH]1 586945017 BGEULMYRPCHYSH-GOSISDBHSA-N 458.584 2.936 0 1 JFAF CCN(CC)S(=O)(=O)c1ccc2[nH]c(-c3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)nc2c1 586946279 ISZXQOOGWOVDRC-QGZVFWFLSA-N 492.623 2.718 0 1 JFAF O=S(=O)(NC[C@H]1CCCO1)c1ccc(-c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)cc1 586946762 OWCXAOUZGLGWBE-QGZVFWFLSA-N 480.550 2.747 0 1 JFAF N[C@@H](Cc1c[nH]c2cc(Cl)ccc12)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 587079252 IEMLOGQDEFATJW-KRWDZBQOSA-N 459.959 2.961 0 1 JFAF Cc1c(I)cnn1[C@@H](C)c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1 587182106 LEVGKBMCNWODRH-JTQLQIEISA-N 459.313 2.532 0 1 JFAF COC(=O)[C@@]1(Cc2ccc3c(c2)C[C@H](O)C(C)(C)O3)OC(=O)C(OC)=C1c1ccc(O)cc1 1857629889 KIXPVRZDVZKIHJ-DFBJGRDBSA-N 454.475 2.535 0 1 JFAF CC(C)[C@@H](C)C=C[C@@H](C)[C@@H]1CC[C@@]2(O)[C@]3(O)C(=O)[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356610304 XVBWIRYDRDXAIY-HRMPXHANSA-N 478.670 2.985 0 1 JFAF CCOC(=O)[C@]1(Cc2ccc3c(c2)C[C@@H](C(C)(C)O)O3)OC(=O)C(O)=C1c1ccc(O)cc1 2356804368 ABYAULJWLMVPPE-UQBPGWFLSA-N 454.475 2.837 0 1 JFAF CC(C)(C)NC(=O)[C@@H](c1ccco1)N(Cc1ccc(F)cc1)C(=O)c1snc(C(N)=O)c1N 6551122 XUUFNGVDMWCRBB-QGZVFWFLSA-N 473.530 2.855 0 3 JFAF CNC(=S)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 760380 FWMOHNRLGUJTQK-AZUAARDMSA-N 461.628 2.871 0 1 JFAF COc1ccc(CCNC(=O)[C@@H](C)N2C(=O)N3CCc4c([nH]c5ccccc45)[C@@]3(C)C2=O)cc1 15954687 VOZWTVJISAVWFI-DXPJPUQTSA-N 460.534 2.959 0 1 JFAF biogenic Cn1nnnc1-c1cc(CO)cc(NC(=O)NCCCN2CCC[C@@H](Cc3ccc(F)cc3)C2)c1 29400247 RPEVCYFHNSPDAL-IBGZPJMESA-N 481.576 2.975 0 1 JFAF Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@H](C(C)C)C(=O)N2 82166751 RRNQYCKQZZDECM-ZTCOLXNVSA-N 482.625 2.587 0 1 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@@H]1CN(C)C(=O)Cc1ccncc1 95699638 MBBPPKHTPMYNJO-KHCICDEESA-N 478.593 2.965 0 1 JFAF COc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)C(C)=O)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 95708587 YVHLBRHYQCCGNE-QQMNAOGKSA-N 476.595 2.609 0 1 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3F)cnc2O[C@H]1CN(C)C(=O)C1CCOCC1 95731485 OVFNTHNHZTZUMD-GGUMNFRJSA-N 499.583 2.993 0 1 JFAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)Cc1ccccn1)CC31CN(Cc2ccccn2)C1 95793690 WILWTXXKFKHWSH-VWLOTQADSA-N 497.599 2.849 0 1 JFAF NC(=O)c1ccccc1C(=O)NC[C@@H]1c2ccccc2CCN1C(=O)[C@@H]1CCCC[C@@H]1C(=O)O 95872188 ORHCVMVUHJUYKJ-BHIFYINESA-N 463.534 2.532 0 1 JFAF O=C(C[C@H]1C[C@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@H]2[C@@H](CO)O1)NCC1CC1 95901013 GLTVTIDBZPANQC-DFNUNTEISA-N 480.517 2.578 0 1 JFAF O=C(O)CNC(=O)c1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1 96928659 RMKMUKRXZRWTMW-UHFFFAOYSA-N 485.547 2.506 0 1 JFAF O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@@](O)(c3ccc(F)nc3)CC2)C1 101588189 IFMHKFFMKJBKQU-OKDJAKQTSA-N 494.489 2.600 0 1 JFAF CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3C[C@H]4[C@H](NC(=N)N)[C@H]4C3)c2c1Cl 103091580 RPUJDWTUIMZUGS-CDMJZVDBSA-N 480.989 2.581 0 1 JFAF CCOC(=O)C(C(=O)OCC)N1C(C)=C(C(=O)OC)C(Cc2ccccc2)C(C(=O)OC)=C1C 103258830 WBLXEWRGANDMJI-UHFFFAOYSA-N 473.522 2.550 0 1 JFAF CC(C)(C)CS(=O)(=O)N1CC[C@]2(CCN(c3ccc(CC(F)(F)F)cc3)C2=O)[C@@H](O)C1 113638005 OMVPTUSGRHYGAP-PXNSSMCTSA-N 462.534 2.957 0 1 JFAF CCCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)C[C@@H](C)O3)cc1 206064301 KALWEJGAWOZREZ-DCTTWONDSA-N 462.970 2.722 0 1 JFAF COc1cc(-c2nc3nc(N4CCOC[C@@H]4C)nc(N4CCOC[C@H]4C)c3[nH]2)c2cc[nH]c2c1 207102677 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C[C@@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4ccc(S(=O)(=O)N5CCOCC5)cc4[nH]3)cc2N1 587122237 AUJGPXZPTBOZKC-BDJLRTHQSA-N 470.477 2.755 0 1 JFAF CCN(C[C@@H]1NC(=O)[C@H]2CCCC[C@H]2N1)C(=O)c1nn(-c2ccccc2C(F)(F)F)c(C)cc1=O 618015181 XAMZVKSMJGDKGN-VPWXQRGCSA-N 491.514 2.626 0 1 JFAF C[C@@]1(n2cc([C@H]3N[C@H](C(=O)O)Cc4ccc(Oc5ccc(O)cc5)cc43)cn2)CCS(=O)(=O)C1 962919608 LLCYGUXCZQUEOT-WMTXJRDZSA-N 483.546 2.603 0 1 JFAF CC(C)C[C@H](N)[C@@]1(C(F)(F)F)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1 963666972 MLRIPVJFTJCCAC-IBPRQYQWSA-N 493.526 2.931 0 1 JFAF Cc1nnc2sc(C(=O)NC3CN(c4ccc(S(=O)(=O)C(F)F)cc4)C3)c(N)c2c1C 1772627848 MYKGURFEIWWUMD-UHFFFAOYSA-N 467.523 2.505 0 1 JFAF O=C1N[C@@]2(CCc3ccccc32)n2c1c1c(c(O)c2=O)C(=O)N(Cc2ccc(F)c(Cl)c2)CC1 1857743857 ABQXRLMKBDKGML-VWLOTQADSA-N 479.895 2.936 0 1 JFAF C[C@H]1CCN(C(=O)[C@H](N)CC(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1 1857746898 PJNCIEHQIFJPSF-FDDCHVKYSA-N 470.564 2.784 0 1 JFAF Cc1nnc2nc(SCC(=O)NC[C@H]3CCCO3)n(-c3ccc(Br)cc3)c(N)c1-2 101507761 SRVMPDDAKJVLGU-CQSZACIVSA-N 477.388 2.808 0 3 JFAF COc1cccc(CO[C@H]2C[C@H](C(=O)NCc3ccccc3F)N(C(=O)c3cnccn3)C2)c1 784914 JGYRXCYWOFERLK-NZQKXSOJSA-N 464.497 2.741 0 1 JFAF COC(=O)C(=O)[C@H](C(=O)C(=O)Nc1ccc(Cl)cc1Cl)c1nc2ccc(Cl)cc2[nH]c1=O 1631945 VSINSEPBSFJUSH-AWEZNQCLSA-N 496.690 2.917 0 1 JFAF CS(=O)(=O)Nc1cc(C(=O)NCC2CCOCC2)c2c(c1)ncn2CCc1ccccc1 11789339 VTMCLOACHIFCNQ-UHFFFAOYSA-N 456.568 2.807 0 1 JFAF CCCCCC[C@H](C)C(=O)C1=C2C(C(=O)OC)=C3C=C(C)N(CCO)C=C3C(=O)[C@]2(C)OC1=O 14696158 DUAOHJBNXYSKOY-QWXGXRTQSA-N 471.550 2.922 0 1 JFAF biogenic COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCCN4CCOCC4)CC(=O)N32)cc1 15955214 JPTZDHXRMSBSBJ-SHQCIBLASA-N 488.588 2.584 0 1 JFAF biogenic CC(=O)N[C@H](O)CCOc1ccc(C(=O)N2CCC(n3c(=O)ccc4ccccc43)CC2)cc1 29398226 XLAAEQOWWZDYNT-XMMPIXPASA-N 463.534 2.702 0 1 JFAF CCC(CC)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC)c1ccc(C)nc1 35850261 ZSJGLLQICNCHAD-WXFUMESZSA-N 462.594 2.724 0 1 JFAF CCCOCCn1c(=O)c(NCCN2CCOCC2)nc2ccc(-c3ccc(F)cc3)nc21 43072659 APWGYFBRSNHSOD-UHFFFAOYSA-N 455.534 2.768 0 1 JFAF C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3cccnc3)cc2)nc(N2C[C@@H]3C[C@H]2CO3)n1 49069936 XMMFMVWGYWXPAF-CZAAIQMYSA-N 488.552 2.780 0 1 JFAF CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CN(Cc1ccc(OC)c(OCCCOC)c1)C(C)C 62188956 SZRCOQGNTQABOL-PUHATCMVSA-N 481.678 2.952 0 1 JFAF CCOc1ccc(CNc2c3n(c(=O)n(CC(=O)OC)c2=O)C[C@H](CC2CCCCC2)N3)cc1 82205970 PNRVQCWCLCODBP-IBGZPJMESA-N 470.570 2.958 0 1 JFAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@@H]1CN(C)C(=O)CC1CC1 95710058 SFQLUVCSWQVJOO-YZZKKUAISA-N 487.622 2.776 0 1 JFAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@@H]1CN(C)C(=O)C1CCOCC1 95733699 UTNRSLHBUZLCKT-IUKKYPGJSA-N 471.598 2.754 0 1 JFAF O=C(Cc1cccnc1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(/C=C/c3ccccc3)cc1)[C@@H]2CO 95795315 ZAAUORSXPDRDRM-MDVSIOIASA-N 453.542 2.992 0 1 JFAF COc1ccc(CNC(=O)C[C@@H]2CC[C@@H]3[C@@H](COc4ccc(NC(C)=O)cc4C(=O)N3C)O2)cc1 95888803 LMXYUGNLGIKXGE-BGWNEDDSSA-N 481.549 2.741 0 1 JFAF CC(=O)C[C@H]1[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@@H](Sc2ccc(C)cc2)[C@@H]1OC(C)=O 95921515 LDJBHUPLCBFBLY-PPGORRQASA-N 452.525 2.834 0 1 JFAF CCN(CC)CCCn1c(=O)/c(=C/c2ccc3c(c2)OCO3)s/c1=C1\C(=O)Nc2ccc(C)cc21 101743964 VRJNUEUNSQYBJB-VWYRUGKKSA-N 491.613 2.659 0 1 JFAF O=C(c1nn(-c2ccc(CN3CCCC3)cc2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1 112943377 BZQJNLXTYPFQDO-UHFFFAOYSA-N 492.601 2.895 0 1 JFAF COc1ccc(Br)cc1/C=C/S(=O)(=O)Nc1cc(F)ccc1S(N)(=O)=O 143923501 FTEWRPXFKJSQBT-VOTSOKGWSA-N 465.322 2.657 0 1 JFAF COc1ccc(COc2nc(N3C[C@H]4C[C@H]4C3)ncc2C(=O)NCc2ncccn2)cc1Cl 144836752 ZNPNIDSHHUSEAF-IYBDPMFKSA-N 466.929 2.894 0 1 JFAF CS(=O)(=O)Nc1ccccc1Nc1nc(Nc2cccc(NC(=O)CN)c2)ncc1Cl 299822716 DEIJESKINOLXTC-UHFFFAOYSA-N 461.935 2.886 0 1 JFAF CSc1ncccc1C(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@H](C)CO 299876151 FDSBWANIPIGHOB-QFUCXCTJSA-N 457.596 2.533 0 1 JFAF CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cc(F)cnc4[nH]3)cccc12 586938212 VQBZJWHKFSPNOV-QGZVFWFLSA-N 498.588 2.599 0 1 JFAF COC(=O)c1ccc2nc(CNS(=O)(=O)c3ccc(Br)s3)[nH]c2c1OC 586942536 MEFYAGPXVJXQNV-UHFFFAOYSA-N 460.331 2.661 0 1 JFAF CCCc1c(O)ccc2c1O[C@](CNC(=O)CCC(=O)O)(c1ccc(S(C)(=O)=O)cc1)CC2=O 587487323 NOXHATGZTZODEJ-XMMPIXPASA-N 489.546 2.590 0 1 JFAF COc1cc(OC)c2c(c1)C(=O)N(C)C(=O)[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587580335 BZJKGHVVUSECCP-NLFFAJNJSA-N 461.426 2.879 0 1 JFAF CCOC(=O)[C@H]1CC(=O)[C@H](C(=O)OCC)C[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587599546 XUYXVLQJDHJQRG-DLIJCHQBSA-N 468.458 2.814 0 1 JFAF Cn1ccnc1SCC1=C[C@]2(C(=O)CO1)c1scnc1C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C 963139910 ILSUUDDDEQAEBG-QKKBWIMNSA-N 492.579 2.594 0 1 JFAF CC(=O)Oc1ccc([C@@]2(c3ccccc3C)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1 963225126 UFWPFZVVFCSVON-VMODYCNZSA-N 470.529 2.693 0 1 JFAF COc1cccc2c1nc([C@H](CCCNC(=N)CF)NC(=O)c1cccc3c1C(=O)N(C)C3)n2C 1857760842 BLDIZHFOXZAWFI-KRWDZBQOSA-N 480.544 2.955 0 1 JFAF O=C([C@H]1Cc2cc(Cl)cc(-c3ccnc4cc(C5(O)COC5)sc34)c2O1)N1CCNCC1 1911584028 DGJJTXHQKRHFGA-GOSISDBHSA-N 471.966 2.570 0 1 JFAF CC(C)CC(=O)O[C@@H]1[C@H](O)[C@H]2[C@@H](CC=C3C[C@@H](O)CC[C@@]32C)[C@]2(O)CC[C@H]([C@@H](C)O)[C@@]12C 2356492017 UYAJSWNHTWRUDU-SMWAROPISA-N 450.616 2.961 0 1 JFAF COC(=O)C(C(=O)OC)[C@@]12C(=O)[C@@H](C3=C4CC(=O)O[C@H](c5ccoc5)[C@]4(C)CC[C@@H]31)[C@H](O)C2(C)C 2356605632 NBHNPRZFHNZXDC-DTYAYTKZSA-N 486.517 2.529 0 1 JFAF CO[C@H]1[C@@]2(Nc3c(ccc4c3C=CC(C)(C)O4)C2=O)C(C)(C)[C@@H]2C[C@@]34CCCN3C(=O)[C@@]21NC4=O 2356813963 BWFJXZORBYERRQ-PWHOLCBVSA-N 477.561 2.522 0 1 JFAF CC=C(CCO)C(=O)OC(C)(C)[C@@]1(CC2=C[C](N)NC=C2)Cc2cc3ccc(=O)oc3cc2O1 2356862580 XQCJRDOVRPVLAQ-AREMUKBSSA-N 465.526 2.999 0 1 JFAF COc1ccc(CCN2[C](N)C(C(=O)NCCc3ccccc3)=Cc3c2nc2ccccn2c3=O)cc1 2356874030 YRPRBZAXEMLPOJ-UHFFFAOYSA-N 494.575 2.956 0 1 JFAF COc1ccccc1CNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2ccccc2)O1 95600217 YCTIQKXNXCHRGU-KNAFXUBQSA-N 454.567 2.511 0 3 JFAF C[C@]1(c2nnnn2-c2ccc3c(c2)OCCO3)CSCC(=O)N1CCc1c[nH]c2ccccc12 203465372 QSGQXYKVIKVNSI-XMMPIXPASA-N 476.562 2.948 0 3 JFAF CC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 765396 BGLVMSYYZMAOBC-GCJKJVERSA-N 472.630 2.830 0 1 JFAF COc1ccc(NC(=O)CSc2nc(-c3ccncc3)nn2CC(=O)NCc2ccco2)cc1 6973793 IFMGMYVECQFEJI-UHFFFAOYSA-N 478.534 2.989 0 1 JFAF COCCN1C(=O)c2ccccc2[C@H](C(=O)NCCN2CCOCC2)[C@H]1c1cn(C)c2ccccc12 20155938 SOGIPTVRZJZWLN-IZZNHLLZSA-N 490.604 2.554 0 1 JFAF CCOC(=O)N1CCN(Cc2ccc3c(c2)CN(C(=O)c2noc4c2CCCC4)CCO3)CC1 20777490 SGTZRYKOCPGCHY-UHFFFAOYSA-N 468.554 2.862 0 1 JFAF CN1C(=O)[C@H](Cc2ccc(C(=N)N)cc2)Oc2cc(N(Cc3ccccc3)C(=O)C(=O)O)ccc21 40891755 WXRVSUTWMXDAIX-QFIPXVFZSA-N 472.501 2.555 0 1 JFAF Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](F)C[C@H]4CO)cc3)nn3cccc23)n[nH]1 72178795 JYVCLVPNSVUQHC-WBVHZDCISA-N 496.572 2.999 0 1 JFAF CCOc1ccccc1-c1nc(C(=O)N2CCC[C@H]2C(=O)N[C@H]2CCCCNC2=O)cs1 82072949 NOAQTZFJSPEVID-WMZOPIPTSA-N 456.568 2.598 0 1 JFAF COc1ccccc1CCNc1ncc(C(=O)NCCNC(C)=O)c(-c2ccc(F)cc2)n1 82141645 OYAYZKVFKUMHFT-UHFFFAOYSA-N 451.502 2.812 0 1 JFAF COc1ccccc1NC(=O)N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(Cl)cc2)O[C@H]1CO 95904943 GSAJLXJRPSGHOX-LRQRDZAKSA-N 498.001 2.747 0 1 JFAF COc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2S(=O)(=O)C2=N[C@@H](C)C=N2)[C@@H](CO)N3C)cc1 100134899 AVJHOOYWVUMNCW-YZGPJIJJSA-N 468.579 2.695 0 1 JFAF COc1ccc(C(C)(C)O)cc1[C@H]1CN(c2nc(-c3ccncc3F)cc(=O)n2C)CCO1 113089861 PJGXBMCNYMLPFA-OAQYLSRUSA-N 454.502 2.795 0 1 JFAF Cc1ccc(-c2ccnn(CCO)c2=O)cc1NC(=O)C1=CN(C)C(=O)C[C@H]1c1ccc(F)cc1 118036985 HGEOVIQRQNEECN-NRFANRHFSA-N 476.508 2.818 0 1 JFAF CCNC(=O)Nc1nc2cc(-c3cnc([C@@]4(O)CCOC[C@@H]4O)nc3)cc(-c3ccccn3)c2s1 144705380 ATYNSBMLNCXTPH-YADARESESA-N 492.561 2.926 0 1 JFAF Cc1cc(-c2nc(C(N)=O)c(NC(=O)c3ccc(CN4CCN(C)CC4)cc3)s2)ccn1 149958083 WXNQCJRSDVNYKO-UHFFFAOYSA-N 450.568 2.612 0 1 JFAF CC(C)[C@@H]1COC[C@H](C2(OC(=O)N3C[C@@H]4CNC[C@H]4C3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1 169297117 RTYAFVHSTJOJEK-IDPBPBMLSA-N 498.045 2.575 0 1 JFAF O=C(Nc1ccccc1)C1=N[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@H]3C5 299829202 UDWHXUFQPRIEMX-YKKLQROBSA-N 471.557 2.788 0 1 JFAF Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)[C@@H](C(C)C)C(=O)N2 299878754 JQUZVKMLCSRVIK-ZODMCCGTSA-N 496.652 2.896 0 1 JFAF CC(=O)Nc1c(Cl)cc(CNC(=N)NC(=O)[C@@H]2C[C@H](O)CN2c2ccccc2)cc1Cl 473155048 ONWRXUHMPCGBDB-YJBOKZPZSA-N 464.353 2.732 0 1 JFAF O=C1Nc2cc(Cl)ccc2S[C@@H]1Cc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 587041789 FJAGDYUTUULBPA-GOSISDBHSA-N 478.983 2.893 0 1 JFAF CCOC(=O)c1nnn(C[C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C(=O)OCC 587580035 GUQSYAZXHPWFLM-XDHUDOTRSA-N 481.461 2.758 0 1 JFAF O=C1CCc2ccc(OCCCCN3CCN(c4ccc(O)c5c4OCC(=O)N5)CC3)cc2N1 1772573652 DEKJLYJRFGCPNK-UHFFFAOYSA-N 466.538 2.589 0 1 JFAF CC(=O)c1nn(CC(=O)N2[C@@H](C(=O)NC[C@@H]3CCCC(C)(C)C3)C[C@H]3C[C@H]32)c2cnccc12 1772630041 ABVHEUJKFUYHAG-HNBVOPMISA-N 451.571 2.956 0 1 JFAF 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C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc2)N1 587841574 RGBHFKOMRDJWIX-ADLMAVQZSA-N 491.404 2.937 0 1 JFAF COc1cccc(CNC(=O)c2cc(-c3nnn(C[C@H]4CC[C@H](NC(C)=O)CC4)n3)cc(C)n2)c1 653713008 FVKRTYIXQYFBNM-XGAFWQRZSA-N 477.569 2.677 0 1 JFAF Cc1cc2c(cc1O)[C@](C)(c1cc(Br)cc(S(C)(=O)=O)c1)N[C@H](C(=O)O)C2 963522104 DYGHIYICFXYREJ-LPHOPBHVSA-N 454.342 2.729 0 1 JFAF Cc1nc2c(OCc3c(F)cccc3F)cccn2c1C(=O)N[C@](C)(CO)c1ccn(C)n1 1772590067 LGGILRLWDKGBMK-HSZRJFAPSA-N 455.465 2.871 0 1 JFAF CCC(=O)N1CCOc2c(cc(-c3cc(OC)cc(OC)c3)cc2C(=O)NCCN(C)C)C1 1772646822 JYFWVSKQAJRIAX-UHFFFAOYSA-N 455.555 2.793 0 1 JFAF CC(C)C1=C2N=C3OC=CC=C[C@]34OC[C@H]3O[C@@]4(OC3(C)C)N2[C@@H](Cc2ccccc2)C(=O)N1 2356631121 PZRCCRWGGJKTKC-ORSSICPCSA-N 463.534 2.984 0 1 JFAF O=C(O)CSCC(=O)N1CC[C@@H]2[C@H]1C(=O)N(c1cccc(F)c1)C(=O)N2Cc1cccs1 4236376 TZAUYAWCZRURCR-APWZRJJASA-N 477.539 2.643 0 1 JFAF biogenic C[C@H](NC(=O)Cc1cccnc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1 13518522 NKJSFZDQEZUOJT-RXFWQSSRSA-N 497.599 2.697 0 1 JFAF Cc1cn(C[C@@H](O)[C@@H](O)COC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O 27428273 SBQQMCWYBSPWES-RPBOFIJWSA-N 472.541 2.576 0 1 JFAF C[C@@H]1CCCCN1CCCNC(=O)c1ccc2c(=O)n(Cc3ccc(F)cc3)c(=O)[nH]c2c1 28641153 PZWCCKJQEJQZAW-QGZVFWFLSA-N 452.530 2.872 0 1 JFAF CO[C@H]1COC(=O)C/C=C/[C@H](C)[C@@H](NS(=O)(=O)c2ccc(C)cc2)COC(=O)C/C=C\[C@@H]1C 34149336 PYXLMBZKGJVRMV-VXMCUECOSA-N 479.595 2.922 0 1 JFAF COc1ccc(S(=O)(=O)N[C@@H]2CCN(CCNC(=O)Nc3cc(C)nc4ccccc34)C2)cc1 34379180 JBYIGYCMHWOTCI-GOSISDBHSA-N 483.594 2.726 0 1 JFAF CC[C@@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)C1CCCC1)CC3 82196479 OWRPDOWKQVXGOB-SFHVURJKSA-N 483.613 2.608 0 1 JFAF CC[C@@H](C)[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(C)C 82236986 KGKSUYXBRLXDSP-CZAAIQMYSA-N 479.021 2.622 0 1 JFAF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nccs1 84757534 OUPQSXBIRHLLJZ-FHWLQOOXSA-N 486.594 2.678 0 1 JFAF 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CCCN1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3cnccn3)cc2OC[C@H]1C 95680921 UDYWKTSHZHHIHT-PNCHPQGNSA-N 469.586 2.945 0 1 JFAF CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(C(=O)c2ccccn2)C[C@@H]1C 95689551 AMWULHWHNZGRQW-QQMNAOGKSA-N 468.554 2.686 0 1 JFAF CCOC(=O)[C@@H]1[C@H](c2ccsc2)N(N=O)[C@H](c2ccsc2)[C@H](C(=O)OCC)S1(=O)=O 103210908 VLRFWCWPRLFTPR-GEEKYZPCSA-N 472.566 2.867 0 1 JFAF Cn1cnc(S(=O)(=O)NCc2cccc([C@H](Cc3ccccc3)CN3CCOCC3)c2)c1 114240793 DMKZOFYTZBUHGZ-HSZRJFAPSA-N 454.596 2.557 0 1 JFAF O=C(/C=C/c1cccnc1)Nc1ccc(S(=O)(=O)c2cccnc2N2CCOCC2)cc1 205368132 DHZMDUVBMLJVGL-BJMVGYQFSA-N 450.520 2.798 0 1 JFAF O=C1c2cc(-c3ccnc(N[C@@H]4C[C@H](O)[C@@H](F)C4)n3)cn2CCCN1[C@H](CO)c1ccccc1 230814947 BRNXJJBPGRMYLF-LBVMUVSTSA-N 465.529 2.798 0 1 JFAF CCN(C)C(=O)N[C@@H](C)c1ccc(O[C@H]2CCN(c3ccnc(N4CCOCC4)n3)C2)cc1 261132140 LJYGSSJXNBJFSZ-RXVVDRJESA-N 454.575 2.693 0 1 JFAF N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2cc(Cl)cnc2[nH]1 587041329 YMLZLEWGCXOUBT-MBGYTDRXSA-N 480.038 2.623 0 1 JFAF N=c1[nH]cc2nc(-c3ccc(I)c(I)c3)nc-2[nH]1 587178356 AAVXUAZIEXYFNK-UHFFFAOYSA-N 463.020 2.593 0 1 JFAF COc1ccc([C@H]2C(=O)N(C3CCN(C(=O)n4cncn4)CC3)[C@@H]2c2ccc3c(c2)OCO3)cc1 653730153 AYQMKQZYNLGZEY-DHIUTWEWSA-N 475.505 2.815 0 1 JFAF CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@]12CCCc1ccoc12 961947952 FPCMTUSTYPTOKA-IBGGVINMSA-N 487.556 2.551 0 1 JFAF CC=C(C)C(=O)O[C@@H]1CC[C@]2(O)C[C@]3(O)OC(=O)C(C)=C3[C@H](OC(=O)C(C)=CC)[C@@]2(C)[C@H]1C 2356476397 CZSQOFHJIWXUCF-SDMWDIIESA-N 462.539 2.875 0 1 JFAF O=C(C1=CNN2C1=N[C@H](c1cccs1)C[C@@H]2C(F)(F)F)N1CCN(C(=O)c2ccco2)CC1 104013408 CINQEOPXZOPSJP-WMLDXEAASA-N 479.484 2.804 0 3 JFAF CCCc1c(COc2ccc(-c3nnn(CCCc4nnn[nH]4)n3)cc2)ccc(C(C)=O)c1O 13824185 BQTKCBGDIKMGCJ-UHFFFAOYSA-N 462.514 2.926 0 1 JFAF O=C(O)c1cccc(C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NS(=O)(=O)c3ccccc3)c2=O)c1 25217919 KUZNTPWLNQVYTG-APWZRJJASA-N 493.541 2.607 0 1 JFAF biogenic 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456.466 2.942 0 1 JFAF CC[C@@H](c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1)n1cc(I)c(C)n1 587184228 FYUADLFUYJLKII-ZDUSSCGKSA-N 473.340 2.922 0 1 JFAF O=C(O)c1cn(Cc2ccc(-n3cccn3)cc2)c2cc(N3C[C@@H]4CNC[C@@H]4C3)c(F)cc2c1=O 1857572004 PKUPHZPHCGXRIA-HDICACEKSA-N 473.508 2.728 0 1 JFAF Nc1ccc(Cl)cc1C(=O)N1CCN(C(=O)CNC(=O)[C@H]2CC23CCC(F)(F)CC3)CC1 1857646454 DMBVXKAJLWWASX-MRXNPFEDSA-N 468.932 2.538 0 1 JFAF COc1ccccc1N1CCN(C[C@@H]2CN3CC[C@H]2C[C@H]3CNC(=O)c2ccc3c(c2)OCO3)CC1 2356297915 BAGBQBLFCOXCHD-WWNPGLIZSA-N 492.620 2.686 0 1 JFAF C[C@@H]1O[C@H](O[C@]2(C)CC[C@@H]3C(C)(C)CCC[C@]3(C)[C@@H]2CCC(=CCO)CO)[C@H](O)[C@H](O)[C@H]1O 2356667511 WMDGYATZCCBJPY-ZGYVQOQQSA-N 470.647 2.523 0 1 JFAF COc1ccc([C@@H]2[C@H](C(=O)NC[C@H]3CCCN4CCCC[C@@H]34)CC(=O)N2C)c(OC)c1OC 2356761781 BOIAYPLNLVSAMI-NSAZKJPHSA-N 459.587 2.613 0 1 JFAF CC[C@H](C)[C@H](NC)C(=O)N[C@@H]1C(=O)N[C@H]([C@H](C)CC)C(=O)NC=Cc2ccc(cc2)O[C@@H]1C(C)C 2356781672 JBENRVVYMWZSLC-BAQUWZKJSA-N 486.657 2.840 0 1 JFAF 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1 JFAF C[C@@H](Nc1ccccc1Cl)c1cc(C(=O)NCCN(C)C)cn2c(=O)cc(N3CCOCC3)nc12 299827596 LIPDJRGIHNHHIU-QGZVFWFLSA-N 499.015 2.649 0 1 JFAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 587869364 HLTFDPXVTRABQU-UHFFFAOYSA-N 496.467 2.682 0 1 JFAF C[C@]1(c2cccc(-c3ccccc3C(=O)O)c2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963214656 LGBUSDBNWJKAAE-WOVHNISZSA-N 456.502 2.796 0 1 JFAF COc1cc2c(cc1O)CC[C@]21N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21 963688546 UJSHLSXKCZCJEP-UXWDXCIHSA-N 488.540 2.623 0 1 JFAF CC(=O)O[C@@H]1C[C@@]2(O)[C@@H]3CC[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1c1ccc(=O)oc1 2356442318 XXFFZCKSFHQEMN-BHZQVCCKSA-N 460.567 2.898 0 1 JFAF CS(=O)(=O)Nc1cccc(NC(=O)C2=COC3=NC(=O)N(Cc4cccc(Cl)c4)CCN23)c1 205226955 GCCOLTITNOKIBT-UHFFFAOYSA-N 489.941 2.815 0 3 JFAF Cc1cnc(SC[C@@H]2CCCO2)nc1[C@@H]1CCCN(C(=O)c2ccc(S(N)(=O)=O)cc2)C1 11995257 MVQZDVXSKONAOE-MSOLQXFVSA-N 476.624 2.723 0 1 JFAF COc1cnc2sc3c(=O)n(CCN4C[C@@H]5CCc6c(OC)cccc6[C@@H]5C4)c(O)nc3c2n1 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2356871663 DISWCXRMGZNKIP-QFQXNSOFSA-N 481.525 2.834 0 1 JFAF CCOC(=O)[C@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)c3cc(OC)ccc3NC(=O)[C@@]12C 36387216 OICJXDWHLSTHSD-CCIIEHSASA-N 466.490 2.800 0 3 JFAF CC(C)(C)NC(=O)C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(C)c3[nH]c4ccccc4c3CCN2C1=O 61946995 YSAKVXXNZKAZHC-KOXFWSKDSA-N 480.609 2.568 0 3 JFAF O=c1nc(C2CCN(S(=O)(=O)Cc3ccccc3)CC2)nc2n(Cc3cccc(Cl)c3)[nH]nc1-2 103743731 PYNCGTGCLQLQPF-UHFFFAOYSA-N 498.996 2.877 0 3 JFAF COc1ccc([C@H]2C[C@@H](C(F)(F)F)N3NC=C(C(=O)NCc4cccnc4)C3=N2)cc1OC 104007929 LMEDEUAVIDQHLD-APWZRJJASA-N 461.444 2.894 0 3 JFAF Cc1oc2cc3oc(=O)c(CCC(=O)NCC(=O)N[C@@H](C(=O)O)C(C)C)c(C)c3cc2c1C 15954192 YASMSKGPRRKJHI-JOCHJYFZSA-N 456.495 2.739 0 1 JFAF biogenic CCC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C(N)=O)C(C)C 28394493 VPHKWUISYSWPPF-IVAOSVALSA-N 463.619 2.916 0 1 JFAF OC[C@@H]1O[C@H](n2cnc3c(NCCCCC(c4ccccc4)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O 36272805 HVBSBIIYYXQMFP-WDGUNVFXSA-N 489.576 2.852 0 1 JFAF O=C(Cn1c(-c2ccsc2)nc2ccc(OCCCN3CCOCC3)cc2c1=O)NCC1CC1 66077962 JNTLKHDLYVGZRH-UHFFFAOYSA-N 482.606 2.752 0 1 JFAF O=C(NC[C@H](O)c1ccccc1)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1 82196957 KTOKMBMRTUXRQT-VJTSUQJLSA-N 474.561 2.559 0 1 JFAF O=C(NCC[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@@H](CO)O1)Nc1ccc(F)cc1 95665957 YYENBQOENCNRLH-YSIASYRMSA-N 485.965 2.878 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2OC[C@H](C)NC[C@@H]1C 95679974 BOASVKONMDYLGU-PNLZDCPESA-N 461.584 2.581 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H](C)N(CCC(F)(F)F)C[C@H]1C 95692046 ICXHXZJPFKZHMO-SPYBWZPUSA-N 495.564 2.817 0 1 JFAF COc1ccc2nccc(NC(=O)[C@]3(O)CC[C@@H](NCc4cc5c(cn4)OCCO5)CC3)c2c1 101459074 HUWRENURMKBUNZ-NDQYQSCMSA-N 464.522 2.812 0 1 JFAF C[C@H]1C/C=C/[C@H]2C(=O)[C@H](C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]23[C@H](O)/C=C\[C@@](C)(O)C1=O 169293319 FAWYVFPVBYQAHD-YHTUDKKLSA-N 465.590 2.634 0 1 JFAF CC(C)n1cc(C(=O)c2cncc(NC(=O)Cn3cc(C(F)(F)F)nn3)c2)c2cncnc21 169707674 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1772634362 SEHQXQZEQDTBIG-UHFFFAOYSA-N 463.365 2.854 0 1 JFAF COc1cc2c(c(OC)c1OC)-c1ccc(N3CCC[C@@H]3CO)c(=O)cc1[C@@H](NC(C)=O)CC2 1857588006 SBPKDCYNJOLCHF-XLIONFOSSA-N 468.550 2.824 0 1 JFAF COc1ccc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@](C)(CC[C@]4(O)C(C)(C)[C@@H](O)CC(=O)[C@@]42C)O3)cc1 2356325459 OQZMMSBLGYHONG-KKASSDGMSA-N 484.545 2.631 0 1 JFAF CCOC(=O)[C@H](O)C[C@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356439182 HGHSHBQNEWNFIX-KHZAJNOUSA-N 452.632 2.898 0 1 JFAF COc1cc2[nH]c(=O)n(CCCCCC(=O)NCCCN3CCC(C)CC3)c(=O)c2cc1OC 4003714 OOBNMRFHQBFNDO-UHFFFAOYSA-N 474.602 2.506 0 3 JFAF CC(=O)Oc1ccc2c(c1)OC[C@]1(OC(C)=O)Cc3cc(OC(C)=O)c(OC(C)=O)cc3[C@H]21 3651004 QTWIUPRYNALMAA-BJKOFHAPSA-N 454.431 2.845 0 1 JFAF biogenic,in-vitro COc1ccc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCCN2CCCC2=O)c(OC)c1OC 4049777 BEQMJSKRGJRTOT-JTHBVZDNSA-N 481.549 2.933 0 1 JFAF CC(=O)Nc1cccc(C[C@@H]2NC(=O)N(CCc3ccc4[nH]cc(CCN(C)C)c4c3)C2=O)c1 13603543 BDHLPQSDHKSHBU-DEOSSOPVSA-N 461.566 2.936 0 1 JFAF COC(=O)c1[nH]c2cccc(Cl)c2c1NC(=O)CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 15954469 XNHAYVGJWRCDTD-KGLIPLIRSA-N 454.914 2.827 0 1 JFAF biogenic Cn1nnnc1C(/C=C/[C@@H](O)C[C@H](O)CC(=O)O)=C1c2ccc(F)cc2-c2cc(F)ccc21 25986112 FKJZGUOTNGCEHQ-PWZNUNQRSA-N 454.433 2.571 0 1 JFAF in-vitro CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)c4ccc(C)cc4)nn3)nc2n(CCC)c1=O 28567802 VZFIJXATYULKSH-UHFFFAOYSA-N 462.510 2.733 0 1 JFAF COc1cc(CN2CC[C@@H](NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)ccc1O 29125899 MLYWTGAAWAAAKB-QGZVFWFLSA-N 451.445 2.540 0 1 JFAF CN1C(=O)[C@@H](Cc2ccc(C(=N)N)cc2)Oc2cc(N(Cc3ccccc3)C(=O)CC(=O)O)ccc21 40874768 SPHKWDWCPZGHQQ-HSZRJFAPSA-N 486.528 2.945 0 1 JFAF O=c1[nH]c(Cc2ccccc2-c2ccc(N3CCOCC3)nc2)nc2c1cnn2C1CCOCC1 68247263 JKGOHNSQEVOJQG-UHFFFAOYSA-N 472.549 2.961 0 1 JFAF Cc1ccc(-c2nc(C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H]3CCCCNC3=O)co2)cc1 82068966 RWTYAFMKSMMCOS-RTWAWAEBSA-N 460.534 2.776 0 1 JFAF COc1cc2nc(N(C)C[C@H](O)c3ccccc3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC 82137737 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CCOC(=O)[C@@H]1[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H](C[C@@]13CC(=O)c1cc(C)cc(N)c1O3)N2C 587402094 XTVQGCNSLBSXRU-MBGZAMFDSA-N 473.570 2.784 0 1 JFAF CCOC(=O)[C@]1(CC(=O)c2cccnc2)NCC2(CCOCC2)c2ccc(OC)c(OC)c21 963195690 VCPMOEZPIOQOCK-RUZDIDTESA-N 454.523 2.782 0 1 JFAF Cc1cn([C@H]2C[C@@H](OC[P@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)CO2)c(=O)nc1O 1772616086 RKVWICJBZFKREQ-NUBNRSFISA-N 495.469 2.721 0 1 JFAF COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)CNC(=O)Oc2ccc3[nH]ccc3c2)cc1 1857554973 CYCFLBJRYFTELY-SFHVURJKSA-N 475.567 2.973 0 1 JFAF CC(=C[C@@H]1C=C(C)[C@@H]2CC[C@H](C)[C@@H]2[C@@]12OC(=O)[C@](C)(O)C2=O)CCCC1=CCN(CC(=O)O)C1=O 2356522795 TXAFFKJATWOSLM-CMLNVUHCSA-N 485.577 2.810 0 1 JFAF N[C@H](CS[C@@](Cn1cncn1)(c1ccc(F)cc1)[C@H](O)c1ccccc1Cl)C(=O)O 2356827316 HPPQENYNPCPJDE-GGPKGHCWSA-N 450.923 2.845 0 1 JFAF O=C1N[C@@H](Cc2cn(S(=O)(=O)c3ccc(F)cc3)c3ccccc23)C(=O)N[C@H]1Cc1ccccc1 12477248 HGCLZWYEIRRUGV-GOTSBHOMSA-N 491.544 2.786 0 3 JFAF COc1cccc(C(=O)N[C@@H](Cc2cccnc2)C(=O)N2CCC[C@H]2C(=O)NCc2ccccc2)c1 198920440 UBLNNMGLZNNRJT-DQEYMECFSA-N 486.572 2.739 0 3 JFAF Cn1c(O)c(C2=NN=C(O)/C2=N\Nc2ccc(I)cc2)c(=O)c2ccccc21 13409448 IHUUKYGVRCIKDH-UHFFFAOYSA-N 487.257 2.991 0 1 JFAF biogenic CC(C)[C@@H](NC(=O)Cn1cccc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F 13738558 KDWLXRNZUBXOCU-QGZVFWFLSA-N 453.417 2.869 0 1 JFAF CCOC(=O)[C@H](CCc1ccccc1)[S@@](=O)[C@@H](C)C(=O)N1[C@@H](C(=O)O)C[C@H]2CCCC[C@H]21 28755707 UOQBBOUITFIGTK-SCRJCALFSA-N 463.596 2.932 0 1 JFAF CCCC[C@H](C)[C@@H]1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O1 40554673 ZKSLFHXTWGEITF-HUMDQVGNSA-N 487.641 2.891 0 1 JFAF CC(=O)OC(C)(C)C(=O)N1CCc2c(c(=O)[nH]c3c2c(CC(C)C)nn3CC(F)(F)F)C1 82196152 REDAOSLFUNWLDC-UHFFFAOYSA-N 456.465 2.712 0 1 JFAF C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NC[C@H](O)c1ccccc1 82213950 DPXGAMOVUBVLSR-BMEJFYFGSA-N 452.551 2.997 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2)Oc2ncc(-c3cncnc3)cc2C1=O 95700943 ONUSHOGUXXBGPH-IMWIBFENSA-N 461.566 2.891 0 1 JFAF C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccncc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O 95709314 NXXOCRRXVSJYLQ-BGKOIPRCSA-N 473.595 2.656 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccccc2)Oc2ncc(Br)cc2C1=O 95709371 QJXLJEOGBJKYIM-ZRGWGRIASA-N 476.371 2.836 0 1 JFAF CNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Nc4ccccc4F)cc3C(=O)N2C)O1 95889184 MDBHRGHVNIPZBB-VMRPVKRXSA-N 470.501 2.986 0 1 JFAF O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1cccnc1 95899562 QSDRGMJBHYBIPD-FVSDWULHSA-N 451.523 2.521 0 1 JFAF O=C(C[C@@H]1CC[C@@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1)NCc1ccc(Cl)c(Cl)c1 95906145 QGJJAVUYJKYDOR-BEVDRBHNSA-N 487.405 2.887 0 1 JFAF CCCc1sc(-c2ccc(OCCO)c(OCCO)c2)nc1CSc1nc(N)cc(N)n1 96283899 SVAHOUYXRPNIPY-UHFFFAOYSA-N 477.612 2.752 0 1 JFAF in-vitro C[C@@H]1CN(Cc2c[nH]nc2C2=CCN(C(=O)CCO)CC2)CCN1c1ccc(C(F)(F)F)cn1 115173346 AMRPMJSBNLHOPG-MRXNPFEDSA-N 478.519 2.532 0 1 JFAF Nc1c(F)c(N2C[C@@H](N)[C@H](c3ccc(O)cc3)C2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1 135900247 IEZIMYNAZAEARM-DZGCQCFKSA-N 456.449 2.532 0 1 JFAF CC(=O)c1nn(CC(=O)N2[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@H]3C[C@H]32)c2cnccc12 143970925 WIOGOCJKBOYNOM-OLMNPRSZSA-N 469.904 2.732 0 1 JFAF O=C(COc1cc(-c2cnn(CCO)c2)c2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2)N1CCC1 144867017 KBCWCCPTJBFRHD-HSZRJFAPSA-N 473.451 2.932 0 1 JFAF C[C@@H](N1CCn2nc(-c3cccc(F)c3)nc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 169343601 COWVRDORMLXVCX-IQMFZBJNSA-N 469.471 2.746 0 1 JFAF CC(=O)c1ccc2nc(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)[nH]c2c1 586957464 BAVYDNRKSTZUKK-UHFFFAOYSA-N 452.492 2.707 0 1 JFAF COC(=O)[C@]1(CN2C(=O)c3ccccc3C2=O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587582231 KSVXYRCLQCXDFA-KBMIEXCESA-N 459.410 2.562 0 1 JFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CS(C)(=O)=O)(c2ccc(S(C)(=O)=O)cc2)N1 587849434 LODJDKKLWWGREH-BLVKFPJESA-N 490.416 2.814 0 1 JFAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 587873386 YINWVZSWRGSYPQ-UHFFFAOYSA-N 459.499 2.797 0 1 JFAF C[C@H](Nc1nccc(N2C(=O)OC[C@H]2[C@@H](C)O)n1)c1nc(-c2ccc3c(c2)OC(F)(F)O3)no1 1772631480 RGPKYJCYYMOGBR-UMNHJUIQSA-N 476.396 2.727 0 1 JFAF O=S(=O)(CCC(F)(F)F)N[C@H]1CC[C@H](Nc2ncc3c(C4CCOCC4)n[nH]c3n2)CC1 1857554350 USVMVGAPLGAVNE-HDJSIYSDSA-N 476.525 2.842 0 1 JFAF Cn1cc(NC(=O)c2cccc(-c3ccnc(NCC4CC4)c3)n2)c(C(=O)NCCn2cccn2)n1 1857571854 YRADKWQDVHKXFM-UHFFFAOYSA-N 485.552 2.578 0 1 JFAF O=C(C1CCN(c2cc(N3CCOCC3)ncn2)CC1)N1CCC(Oc2ccccc2)CC1 1857588601 YTFCEKFXEDFLKX-UHFFFAOYSA-N 451.571 2.600 0 1 JFAF CO[C@@H]1[C@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@@]5(C)[C@@H](CC[C@]5(O)[C@H](C)O)[C@@H]4C=C[C@H]3C2)[C@@H]1O 2356496362 VJMOMFNWUSACBE-YJKDHFCASA-N 494.669 2.784 0 1 JFAF COc1ccc([C@@H]2[C@H](C(=O)N(C)C[C@@H]3CCCN4CCCC[C@@H]34)CC(=O)N2C)c(OC)c1OC 2356512794 DYHKAMUZHQSJCV-JBYGMCGMSA-N 473.614 2.955 0 1 JFAF C/C=C/C(=O)N1C[C@@]2(CC(c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)=NO2)C[C@@H]1C(N)=O 13478995 ICDYPVCEZMQVJD-GYBQKTEASA-N 496.951 2.883 0 3 JFAF COc1ccccc1NC(=O)N1CCN(c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)CC1 29128720 LXPANIVPGOCYDX-SFHVURJKSA-N 485.516 2.650 0 1 JFAF CC(=O)Nc1ccc(C[C@@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)cc1 40899724 LALHZGPNQWMNPA-DQEYMECFSA-N 459.546 2.706 0 1 JFAF COc1ccc(-n2cc(C(=O)NCCCCN3CCN(c4ccccc4OC)CC3)nn2)cc1 45300800 SVQDOKCNDNQSHT-UHFFFAOYSA-N 464.570 2.617 0 1 JFAF CCOP(=O)(OCC)[C@@H](C(=O)OC)c1cc2c(s1)=C(C)O[P@@](=O)(OCC)C=2C(=O)OC 64448262 NPMLOUDIDCOLJQ-FOGNVHKLSA-N 496.411 2.897 0 1 JFAF CC[C@@H](COC)Nc1nc(NCC(C)(C)CNC(=O)COC)nc2cc(OC)c(OC)cc12 82119495 YQJUERMPJAWVCY-HNNXBMFYSA-N 463.579 2.685 0 1 JFAF O=C(CC(=O)OCc1cn(CCc2ccccc2)nn1)OCc1cn(CCc2ccccc2)nn1 84709179 AKZMLSIXSJFZBB-UHFFFAOYSA-N 474.521 2.532 0 1 JFAF COc1ccc(CNC(=O)C[C@@H]2CC[C@@H]3[C@H](COc4ccc(NC(C)=O)cc4C(=O)N3C)O2)cc1 95888805 LMXYUGNLGIKXGE-FJIJXJHWSA-N 481.549 2.741 0 1 JFAF CNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Nc4ccccc4F)cc3C(=O)N2C)O1 95889181 MDBHRGHVNIPZBB-ZRCAFCQKSA-N 470.501 2.986 0 1 JFAF CCN(Cc1ccncc1)c1cccc(C(=O)N2CCc3ccc(OS(N)(=O)=O)cc3C2)c1 103301290 WKBKPVWZPOGGSE-UHFFFAOYSA-N 466.563 2.889 0 1 JFAF O=C(c1nn([C@H]2CCCN(c3ccncc3)C2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1 112941644 GLLFQTCFJDJTEY-IBGZPJMESA-N 493.589 2.546 0 1 JFAF Cc1ccc([C@@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C2(C)COC2)s1 207353435 QVUPGCOCLKPDQV-OAQYLSRUSA-N 455.536 2.993 0 1 JFAF COc1cccc(NC(=O)c2cc(Cl)c([C@]3(C)CS(=O)(=O)C4(CC4)C(N)=N3)s2)n1 217748324 DCNKSPJFLQQQJH-KRWDZBQOSA-N 454.961 2.591 0 1 JFAF NC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3cccc(C4CC4)c3F)C[C@H]3C[C@H]32)c2ccccc12 473179090 NANRJQXMMXCXBG-XMCHAPAWSA-N 461.497 2.780 0 1 JFAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2sc(Cl)cc2S(=O)(=O)N[C@H]1C(=O)OC 587493985 VKSNVZOVLVMNGD-LPHOPBHVSA-N 471.940 2.754 0 1 JFAF COc1ccc2c(c1OC)[C@](C)(CN(C)CCO)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963773435 CXGWEDWYMRBRAQ-SANMLTNESA-N 465.550 2.592 0 1 JFAF O=C1N=C2NNC(C3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)=C2[C@H](C(F)(F)F)[C@@H]1O 1857563024 JDWZQAYUVVDHKP-AAEUAGOBSA-N 483.800 2.810 0 1 JFAF Cc1c(C(=O)N2C[C@@H]3CCC[C@H](C2)N3C(=O)OC(C)(C)C)cnn1-c1nc(O)c2c(n1)CCC2 1857583638 DFUFENDRUVHSOX-IYBDPMFKSA-N 468.558 2.779 0 1 JFAF CCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCC(=O)Nc1ccc(C(C)(C)C)cc1 1857654582 VOKVYPPCPBVECT-UHFFFAOYSA-N 455.559 2.939 0 1 JFAF COc1cc([C@@H]2O[C@H](c3cc(OC)c4c(c3)OCO4)[C@@H](CO)[C@H]2COC(C)=O)cc(OC)c1O 2356603180 AVKIXIWVEUGLHO-FTJWQGMPSA-N 476.478 2.747 0 1 JFAF CC[C@H](C)[C@H]1NC(C)(C)NC(=O)[C@H](Cc2c[nH]c3cccc(I)c23)NC1=O 2356620404 RAYWJVTXIHNQIG-XNJJOIOASA-N 482.366 2.670 0 1 JFAF CSCC[C@H](NC(=O)[C@@H](C(C)C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O)C(=O)O 2356746005 MLVJYJIIZBOYNA-HOOSLVGPSA-N 486.594 2.551 0 1 JFAF C[C@@H](NC(=O)CC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O)C(=O)O 2356810640 AZWGEBXBDOIOHW-ZBRTWWLZSA-N 479.658 2.953 0 1 JFAF c1cc(CN2CCCC2)cc(-c2nnnn2[C@H]2CO[C@@H]3[C@@H](NCC4CCCCC4)CO[C@H]23)c1 4259675 BINNOGZXQCBITG-CJRSTVEYSA-N 452.603 2.813 0 1 JFAF NCCCCCN1C(=O)N(CCCCCN)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 14908020 BIEJTDFFXMXWIH-VIJSPRBVSA-N 496.696 2.926 0 1 JFAF OC[C@@H]1O[C@@H](n2cnc3c(NCc4cccc5ccccc45)nc(Nc4ccccc4)nc32)[C@H](O)[C@@H]1O 36272557 PXTIVLXQVGMUJD-KUZKVMKQSA-N 498.543 2.947 0 1 JFAF COc1cc(/C=C\c2ccc(OC)c(OP(=O)(O)O)c2O)cc(OP(=O)(O)O)c1OC 40393090 KCNJEDADHYZHKK-PLNGDYQASA-N 478.283 2.531 0 1 JFAF COc1ccccc1N1CCN(CCN2C(=O)[C@@H]3Sc4ccccc4[C@@H]3N(C)C2=O)CC1 40424356 UULVUZIVDWPSAQ-FCHUYYIVSA-N 452.580 2.927 0 1 JFAF O=C(O)CC[C@@H](NC(=O)c1cccc(COc2cccc(/C=C3\SC(=O)NC3=O)c2)c1)C(=O)O 73197763 LTRBYYDVMAAOIG-LVSMMTLPSA-N 484.486 2.637 0 1 JFAF in-vitro Cc1ccccc1-c1nc(C(=O)N[C@@H](COCc2ccccc2)C(=O)N2CCCNCC2)co1 82074470 OYNPHJMCZRIIFH-QHCPKHFHSA-N 462.550 2.787 0 1 JFAF COc1cc(-c2nc(NCc3ccc(C)o3)ncc2C(=O)NCCNC(C)=O)cc(OC)c1OC 82144634 SBNMHAKWZRORHU-UHFFFAOYSA-N 483.525 2.549 0 1 JFAF O=C(NCCOc1ccccc1)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1 82197660 QMRUIBNVPPZLOI-NOZRDPDXSA-N 474.561 2.904 0 1 JFAF CCCN1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NS(=O)(=O)CC)ccc2OC[C@H]1C 95688639 IIWCVUJRFUKBIA-CSODHUTKSA-N 455.621 2.664 0 1 JFAF CNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Nc4cccc(F)c4)cc3C(=O)N2C)O1 95889382 PJVJQUAFUAYQDA-HFSMHLIXSA-N 470.501 2.986 0 1 JFAF C[C@H]1ON=C(c2cccc(C(=N)N)c2)[C@@H]1C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1 100852268 MADZMQMBPVBDFK-SPLOXXLWSA-N 477.546 2.663 0 1 JFAF CN1CCN(Cc2ccc(S(=O)(=O)NCc3ccc(C(=O)Nc4cccnc4)cc3)cc2)CC1 103225418 XIBWBTKHZUOVFL-UHFFFAOYSA-N 479.606 2.560 0 1 JFAF CO[C@@H]1CO[C@@H](c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)CC[C@H]1N 221384282 ZUQMFIJENVDQFJ-BPLDGKMQSA-N 478.525 2.850 0 1 JFAF O=C(NC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3SC[C@@H]12)c1ccc(Cl)cc1 299828978 YIZZTQBVNIAIIS-ROUUACIJSA-N 473.938 2.933 0 1 JFAF CNS(=O)(=O)N1CCC(c2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)CC1 586955855 OHHDGOSBCVQIJH-UHFFFAOYSA-N 484.003 2.661 0 1 JFAF COc1cc(OC)c2c(c1)C(=O)N(C)C(=O)[C@@]21N[C@H](C)Cc2ccc(F)c(Br)c21 587762321 SLHVNABLKRRQLT-UZJPJQLHSA-N 463.303 2.995 0 1 JFAF Cc1noc([C@@H](C)n2c(=O)c3c(nc4n(-c5ccccc5OC(F)(F)F)c(C)cn34)n(C)c2=O)n1 621431831 PHPGLXVXSFQKHS-LLVKDONJSA-N 489.414 2.646 0 1 JFAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ncc(C(F)(F)F)cn2)C[C@H]1c1cccc(F)c1 1772571271 MZCMJTPIGBNWLZ-SFHVURJKSA-N 486.491 2.849 0 1 JFAF COc1ccccc1N1CCN(C[C@@H]2CN3CC[C@H]2C[C@H]3CNS(=O)(=O)c2ccc(C)cc2)CC1 2356298136 WHXKXEBLGLYOAQ-VXNXHJTFSA-N 498.693 2.815 0 1 JFAF C[C@]1(O)C(=O)[C@@H]([C@H]2C(=O)[C@](C)(O)[C@](C)(O)c3[nH]c4ccccc4c32)c2c([nH]c3ccccc23)[C@@]1(C)O 2356327883 KVFWPTXUTJYGRZ-RDKOZTRBSA-N 488.540 2.599 0 1 JFAF CN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](C)(C1=O)N2C(=O)c1ccc(Cl)c(Cl)c1 61949205 KOCBVKXXFVEHFA-NRAIQUKZSA-N 486.355 2.850 0 3 JFAF COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N[C@@H](C)CN(C)C)c(OC)c1OC 4038847 JHUOCABBMJBLOZ-YTJPUZGESA-N 484.597 2.937 0 1 JFAF CC(C)C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H]1C(=O)N(C)N=Cc2ccccc21 28899835 FFHJMTQXXIYCKU-RBBKRZOGSA-N 456.493 2.702 0 1 JFAF NC[C@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H]1c1ccc(N)cc1 40492437 WDJPZXPQVJRIGU-WFASDCNBSA-N 469.492 2.656 0 1 JFAF CC1(C)Cc2nc(N3CCOc4ccc(Nc5ccc(N6CCNCC6)nn5)cc43)sc2C(=O)N1 40950754 AMEKXJGPLKONNT-UHFFFAOYSA-N 492.609 2.681 0 1 JFAF O=C(C[C@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@@H](CO)O1)NCc1cccnc1 95797970 DHGFWEOLEBSQAS-RIPRBREISA-N 480.565 2.847 0 1 JFAF Cc1ccccc1-c1ccc([C@@H]2[C@H](CO)N3CCCCN(C(=O)CN4CCOCC4)C[C@@H]23)cc1 95874439 RCRQYMSZVCQGIU-NSVAZKTRSA-N 463.622 2.745 0 1 JFAF COc1cccc(-c2ccc([C@@H]3[C@H](CO)N4CCCCN(S(=O)(=O)c5cn(C)cn5)C[C@@H]34)cc2)c1 95874744 BOMTVDPHMHLCLA-GNKBHMEESA-N 496.633 2.709 0 1 JFAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccccc2F)O1)N1CCc2ccccc2C1 95885585 OUXLKRYPKBLIJD-JMQONQOQSA-N 468.569 2.910 0 1 JFAF O=C(Nc1ccccc1)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCOCC3)O[C@@H](CO)[C@H]1O2 95900124 RNBAWIKAFVORJX-FVSDWULHSA-N 467.522 2.574 0 1 JFAF O=C1[C@@H](NS(=O)(=O)c2cc3nc(Cl)ccc3s2)CCN1Cc1cc2cc[nH]cc-2n1 100754751 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2.769 0 1 JFAF COc1ncc(-c2ccc3nc[nH]c(=NCCN4CCCCC4)c3c2)cc1NS(=O)(=O)C1CC1 1857583186 KXWGCTJHQGIKQV-UHFFFAOYSA-N 482.610 2.924 0 1 JFAF C[C@@H](Oc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)c(F)c1O)[C@H](O)c1cnc[nH]c1=N 1857587407 YBFNTSJUJFUYDT-CEBZKDHJSA-N 499.318 2.663 0 1 JFAF CCOc1ccccc1C1=NO[C@H](c2ccccc2OC)[C@@H]1C(=O)NCCN1CCOCC1 4152471 JNCONLYJIJSKNJ-ISKFKSNPSA-N 453.539 2.634 0 1 JFAF O=C1C[C@H]2NCCCNCCCCN(CCCN1)C(=O)[C@H]1c3cc2ccc3O[C@H]1c1ccc(O)cc1 14853942 ASCIWXOCZAWSON-NPAAKHOSSA-N 492.620 2.752 0 1 JFAF biogenic CCOC(=O)c1c[nH]c(-c2ccc(OC[C@@H](O)CNCCc3ccc(OC)c(OC)c3)cc2)n1 26019926 CYHRVHJKPSJOGI-IBGZPJMESA-N 469.538 2.843 0 1 JFAF COc1cc(OC)c(/C=C/S(=O)(=O)Nc2ccc(OC)c(OP(=O)(O)O)c2)c(OC)c1 34587129 XNOOKZKOUBTYIF-BQYQJAHWSA-N 475.412 2.605 0 1 JFAF C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@@H](c4ccc(CN)c5ccccc45)C3)[C@H](C)[C@H]12 40504831 HPOPDSHSACKCCS-ZLJKAAKFSA-N 467.591 2.588 0 1 JFAF CC(=O)c1ccc(NC(=O)OC[C@H]2OC(=O)N[C@H]2CN2CCN(c3ccccc3)CC2)cc1 72120126 ADHPYHCSGCLCMN-FCHUYYIVSA-N 452.511 2.737 0 1 JFAF COc1cc([C@H]2Oc3cc([C@H]4Oc5cccc(O)c5C(=O)[C@@H]4O)ccc3O[C@H]2CN)ccc1O 72176161 RWAYZYCBHONLAA-MNPDLOSFSA-N 465.458 2.624 0 1 JFAF CCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccc(OC)cc1)C(=O)CO 82061063 HTXXJEOVMRFPFN-FGZHOGPDSA-N 456.539 2.769 0 1 JFAF CCc1cc2cc(-c3c(C)nc(NCC(C)C)nc3N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)oc2cn1 84672199 SDSUBTHYJQLADG-VIDZHXABSA-N 455.559 2.738 0 1 JFAF O=C(Cc1cccs1)N[C@H]1CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@@H]1O5 89465036 WRHNLIOZZWRRPX-WLHVXPKRSA-N 466.603 2.745 0 1 JFAF CNC[C@@H]1Oc2c(NS(=O)(=O)c3ccc(Cl)cc3)cccc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95852483 UQSFUTNNODFEHH-AVYPCKFXSA-N 482.002 2.580 0 1 JFAF O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2S(=O)(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 261094980 FFDLQGOMELVLNH-ZCLUNYJNSA-N 483.556 2.970 0 1 JFAF CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4c(O)c(Br)ccc4[nH]3)cc2)CC1 586956694 SIIOMCRLPNZWMG-UHFFFAOYSA-N 479.356 2.551 0 1 JFAF COc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(OC)c1OCC(N)=O 587579468 NSYJTXCAWQGMHH-NFBKMPQASA-N 451.431 2.976 0 1 JFAF O=C(C1CCC(CN2C(=O)N[C@@H]3CCS[C@@H]3C2=O)CC1)N1CCN(c2ccccc2F)CC1 618016526 VTPKFVKABLBPBJ-VMVNJLDWSA-N 474.602 2.707 0 1 JFAF CC=C(C)[C@H](O)[C@H](C)C=C(C)[C@H](O)[C@H](C)C=C(C)[C@H](O)[C@H](C)C=C(C)[C@@H](O)[C@@H](O)C(=O)O 2356349411 FAFFKNVECSVFQT-SETXHJRGSA-N 454.604 2.589 0 1 JFAF CC(=O)O[C@@H]1C[C@](C)(OC(C)=O)[C@@H]2[C@H]3C[C@](C)(O)[C@H](O)CC[C@](C)(OC(C)=O)[C@@H](O3)[C@@H]2[C@H]1C(C)C 2356790058 FBFIRVCUCZFNKV-KHTYGDCYSA-N 498.613 2.533 0 1 JFAF CC(=O)NCC(=O)N(c1c(C)n(C)n(-c2ccccc2)c1=O)C1(C(=O)NC2CCCC2)CCCCC1 4111238 VHNMYEFXBGAMAE-UHFFFAOYSA-N 495.624 2.715 0 3 JFAF COc1cccc(CO[C@H]2C[C@H](C(=O)NCCc3ccccc3F)N(C(=O)c3cnccn3)C2)c1 785816 ZMTWFCFZXVUSQK-XUZZJYLKSA-N 478.524 2.783 0 1 JFAF CCCn1c(=O)c2[nH]c(-c3cc(NC(=O)Cc4ccc(F)c(F)c4)nn3C)nc2n(CCC)c1=O 13559733 YAQACJJXWPVJDC-UHFFFAOYSA-N 485.495 2.566 0 1 JFAF COC(=O)[C@@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccc(Cl)cc1 26000992 VRDONFDXWQHRMW-JXOYGUKTSA-N 482.865 2.848 0 1 JFAF COc1cc2c(c(OC)c1)[C@H]1[C@H]3CCC[C@@H](C(=O)N1CC2)N3C(=O)C(=O)c1ccc(OC)c(OC)c1 35936543 FSUVKKORMQCXSX-YDIMBITNSA-N 494.544 2.793 0 1 JFAF NS(=O)(=O)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1 40424928 QRGLOHALUOQSDT-UHFFFAOYSA-N 460.563 2.590 0 1 JFAF CS(=O)(=O)c1ccc(-c2cnc(C[C@]3(O)CC[C@H](O)[C@H](O)C3)nc2-c2ccc(F)cc2)cc1 43022868 MXMZTPRREUJMTC-IMSXRSKXSA-N 472.538 2.533 0 1 JFAF CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(N3C[C@H]4C[C@@H]3CO4)c2)CC1 58511834 VVZYJILCHBDRDY-ZKGSSEMHSA-N 471.548 2.629 0 1 JFAF CC(=O)O[C@H]1[C@@H](C(=O)c2cnc3sc(C(=O)c4ccc(F)cc4)cn23)O[C@@H]2OC(C)(C)O[C@@H]21 66100394 JZUAAJFRVOWYFY-IYWMVGAKSA-N 474.466 2.757 0 1 JFAF CCOP(=O)(CC(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O)OCC 82196673 UQPJZQPKUYSRML-LRSLUSHPSA-N 496.541 2.859 0 1 JFAF CCCCO[C@H]1C[C@@H](C(=O)NCCO)N(C(=O)Cc2ccccc2OCc2ccccc2)C1 82199044 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CN1CCN(CCNC(=O)c2cc(-c3ccc(CN4CCOCC4)cc3)nc3ccc(F)cc23)CC1 1772583494 QBAGTEFAWJLTFF-UHFFFAOYSA-N 491.611 2.850 0 1 JFAF O=C(N[C@H](Cc1ccc2cc(OCCCN3CCNCC3)ccc2c1)C(=O)O)c1ccccc1 1772626557 MUDAOHXZXJOMFV-RUZDIDTESA-N 461.562 2.940 0 1 JFAF O=C(Cc1ccccc1)N=c1ccn(CCCCc2ccc(=NC(=O)Cc3ccccc3)[nH]n2)c(O)n1 1857569386 BSVKBSSSPTWGTP-UHFFFAOYSA-N 496.571 2.675 0 1 JFAF C=CC(=O)NCCCC[C@H](NCc1ccc(F)cc1)C(=O)N1CCN(c2cccc(C)n2)CC1 1857757264 DKLQYOYAFSYEFZ-QHCPKHFHSA-N 467.589 2.809 0 1 JFAF CC(C)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](CO)Cc1ccccc1)C(C)C 2356325343 OAVSVIJLWLCLNU-GSLIJJQTSA-N 481.637 2.621 0 1 JFAF COc1cc([C@H](c2cc(OC)c3c(c2)OCO3)[C@@H]2CO[C@H](O)[C@H]2COC(C)=O)cc(OC)c1OC 2356689756 XQRMLHXAJPOICH-RJEOUOSRSA-N 490.505 2.726 0 1 JFAF CO[C@@H]1[C@H](O)C[C@H](O[C@@H]2c3cc4c(Cl)c5c(c(O)c4c(O)c3C(=O)C[C@H]2C)C(=O)NC5)O[C@@H]1C 2356805577 ZWDMPSOTLXQLCF-KVQWWMFTSA-N 491.924 2.939 0 1 JFAF COc1ccc(NC(=O)N[C@@H]2CO[C@H]3[C@H]2OC[C@H]3Nc2nccc(-c3cccs3)n2)cc1 2356867786 WWCSKNCVRRQBTN-LFGUQSLTSA-N 453.524 2.982 0 1 JFAF CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)N2CCN(c3ccccn3)CC2)C[C@H]1C 36067285 MGSFHKUZLHYSPS-CQSZACIVSA-N 479.400 2.653 0 3 JFAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(Br)cnc2O[C@H]1CN(C)C(=O)c1ccccc1F 61922089 NDOMOJDGOJMRBY-KSMMKXTCSA-N 494.361 2.976 0 3 JFAF CCc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2c1 13800233 PFCIRYQHLVNKDJ-QFIPXVFZSA-N 450.564 2.766 0 1 JFAF O=C(NC(=S)NC1CCN(C[C@@H](O)[C@H]2COc3ccccc3O2)CC1)c1ccc(Cl)cc1 27991537 QUQYDYPCWMHMQD-WIYYLYMNSA-N 475.998 2.610 0 1 JFAF C[C@@H](N)[P@](=O)(O)C[C@@H](CCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O 28974246 UYHGJXBEWRNPQI-CECAUBDESA-N 470.510 2.505 0 1 JFAF CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1C 82235952 ODPVXEHSRIGENP-FPOVZHCZSA-N 458.603 2.565 0 1 JFAF C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccc(Cl)cc3)cc2)CC1 95577276 AWPGHNWZRJNSLM-UHFFFAOYSA-N 475.998 2.768 0 1 JFAF COc1ncc(-c2ccn3nc(NC(C)=O)nc3c2)cc1NS(=O)(=O)c1ccc(C)cc1 96921866 GTKPTDFLYGQQPV-UHFFFAOYSA-N 452.496 2.868 0 1 JFAF COc1cc(-c2cnn(C)c2)cc(-c2cnc(N)c(C(=O)N[C@@H]3[C@H]4CC5C[C@@H]3C[C@](O)(C5)C4)n2)c1 101503510 UPYIQJIGRQRNIZ-KVGKAHRUSA-N 474.565 2.804 0 1 JFAF COc1cc(OC)cc(N(CCN2CCNC(=O)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 139685141 VIADTQYJXCPMEC-UHFFFAOYSA-N 487.564 2.617 0 1 JFAF N#Cc1ccc(Nc2cc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)c(Br)c1 142829590 FNSDJWBGHNMNRN-UUASQNMZSA-N 479.298 2.862 0 1 JFAF Cc1c(O)n(-c2ccc(S(=O)(=O)C(F)(F)F)cc2)c(=O)n1Cc1cc[n+]([O-])c2ccccc12 169724680 QGZGWWVNTWYHCC-UHFFFAOYSA-N 479.436 2.781 0 1 JFAF Cc1nc(N2CC(c3nc4ccccc4n3C)C2)cc(-n2nc(C)nc2[C@@H](O)C(F)(F)F)n1 207185424 KTOHNYWHPPXADM-GOSISDBHSA-N 458.448 2.760 0 1 JFAF CN[C@@H](C)C(=O)N[C@H]1COc2c(C(=O)O)cccc2N(Cc2c(OC)ccc3ccccc23)C1=O 208343576 USEHOLSOYKSOSD-YWZLYKJASA-N 477.517 2.565 0 1 JFAF CC[C@H](C)[C@@H]1Oc2ccc(cc2)/C=C\NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1NC(=O)[C@H]1CCCN1C 257439619 HURFCPCPTXOVJN-BEOBDMFZSA-N 484.641 2.691 0 1 JFAF endogenous,in-man COc1cc2nc([C@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c2cc1OC 586938154 VHLHDZWQGWIAPQ-AWEZNQCLSA-N 487.987 2.688 0 1 JFAF CC(=O)N[C@@H](Cc1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1)c1ccc(Br)cc1 586986385 XBQNFHANIHRZFE-INIZCTEOSA-N 465.373 2.996 0 1 JFAF CN(C)S(=O)(=O)c1cccc2nc(-c3ccc4ncc(I)n4c3)[nH]c12 587187914 NAGONANRGMXRHH-UHFFFAOYSA-N 467.292 2.733 0 1 JFAF O=C(CC1CC1)Nc1nnc(OC2CCN(c3nnc(NC(=O)CC4CC4)s3)CC2)s1 653697664 JHCGNAVCXZTYNC-UHFFFAOYSA-N 463.589 2.915 0 1 JFAF Cc1c(O)ccc2c1[C@@H](c1ccc(OC3=NS(=O)(=O)c4ccccc43)cc1)N[C@H](C(=O)O)C2 963510418 QJVXMCHOHHNFSU-PGRDOPGGSA-N 464.499 2.917 0 1 JFAF COC(=O)C1CCN(C(=O)c2ccc(CS(=O)(=O)c3ccc4[nH]c(=N)sc4c3)cc2)CC1 1857575152 SIBBAJXMEUBMDM-UHFFFAOYSA-N 473.576 2.708 0 1 JFAF Cc1c[nH]c(=NCc2ccnn2-c2nnc(N3CCC(C(=O)N[C@@H]4CCCC[C@@H]4C)CC3)s2)cn1 1857575732 XCPCXJRSRKPYJT-OXJNMPFZSA-N 495.657 2.768 0 1 JFAF C[C@@H]1N[C@H](C2CCC(CCCCC[C@@](O)(CN[C@H](C)CCO)CC(=O)O)CC2)CC[C@H]1O 2356320728 GZXNDIYADJJADM-LAQKTPBFSA-N 456.668 2.811 0 1 JFAF C[C@@H](OC(=O)c1cccnc1)[C@H]1CC[C@@]2(O)[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)[C@@H](O)[C@]12C 2356505280 YXVMXCMMJVQPPS-ABDXRVLASA-N 473.610 2.703 0 1 JFAF CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCCCN3CCC[C@H](C)C3)c21 2457158 RLLKRXTWSKUMOE-AWEZNQCLSA-N 458.422 2.758 0 3 JFAF COCCCN1C(=O)[C@@H](CC(=O)NCCc2ccccn2)CC(C(=O)N2CCCCCC2)=C1C 199200934 OFOFKENUQOFTOZ-OAQYLSRUSA-N 470.614 2.692 0 3 JFAF CC(=O)Oc1ccc2c(c1)OC[C@]1(OC(C)=O)Cc3cc(OC(C)=O)c(OC(C)=O)cc3[C@@H]21 3651006 QTWIUPRYNALMAA-DNQXCXABSA-N 454.431 2.845 0 1 JFAF biogenic COC(=O)c1cc2nc(O)n(CCN3C[C@@H]4CCc5c(OC)cccc5[C@@H]4C3)c(=O)c2s1 13863018 RXINGPJCQZSBIJ-XJKSGUPXSA-N 455.536 2.621 0 1 JFAF COc1ccccc1N1CCN(CCCN2C(=O)N[C@H]3c4ccccc4S[C@H]3C2=O)CC1 40980334 DPQUATRKCICZPZ-FCHUYYIVSA-N 452.580 2.975 0 1 JFAF COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](Cc3ccccc3)C(=O)N3CCCNCC3)cs2)c1 82080892 WQHFZRXWJTXDFO-QFIPXVFZSA-N 494.617 2.990 0 1 JFAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@H]1CN(C)C(=O)C1CC1 95701585 XQHDQSGGBUREBX-YVHKJVDXSA-N 462.612 2.891 0 1 JFAF COc1cccc(NC(=O)N2CC(=O)N3[C@H](CO)[C@H](c4ccc(Br)cc4)[C@@H]3C2)c1 95866741 LVSZIZSXMFDXKS-NLWGTHIKSA-N 460.328 2.661 0 1 JFAF O=C(O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@H]2N1Cc1ccc2c(c1)OCO2 95884616 JUBZNFCZFZOAAP-BFJLJVCSSA-N 486.524 2.996 0 1 JFAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCCc3ccncc3)O[C@H]1CO2 95888167 VNMIAHPUAYTVKQ-FJIJXJHWSA-N 494.592 2.950 0 1 JFAF CCOC(=O)C1CCN(c2ccc(N3C[C@@H](CNCc4ccc(C(=N)N)cc4)OC3=O)cc2)CC1 96271555 QWXBLLXKBUKHKE-HSZRJFAPSA-N 479.581 2.865 0 1 JFAF CN1CCC[C@@](Cc2ccccc2)(c2cccc(OCCNS(=O)(=O)c3cnn(C)c3)c2)C1 114258412 DSXNXHSTAJFSMS-VWLOTQADSA-N 468.623 2.984 0 1 JFAF O=C(OC1CCN(C[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1)c1ccccc1F 201995902 YEEJCGCDGLIBAQ-HSZRJFAPSA-N 460.456 2.905 0 1 JFAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCC[C@](O)(Cn5ncccc5=O)C4)cc23)ccn1 217720292 NDPPLKFMMWSYDK-KBMIEXCESA-N 458.522 2.594 0 1 JFAF COC(=O)c1c(C(=O)OC)c2cc(OC)ccn2c1C(=O)c1cc(OC)c(OC)c(OC)c1 299822958 RKMKDMRSJCSBBD-UHFFFAOYSA-N 457.435 2.778 0 1 JFAF CCOc1cccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)c1 299875665 DGVIYPMRSGSEFV-XRODADMRSA-N 464.566 2.980 0 1 JFAF CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NC[C@H](O)CC 299879369 KPKYJPYURKWONM-LMIFWLCCSA-N 487.509 2.990 0 1 JFAF COc1ccc(S(=O)(=O)N[C@H](c2nc3c(Br)cnc(Cl)c3[nH]2)[C@H](C)O)cc1 586939768 WQWGAOLRPURBEL-UFBFGSQYSA-N 475.752 2.783 0 1 JFAF CN1CCN(S(=O)(=O)c2ccc(-n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)nc2)CC1 587658830 VDEFPSFYQDWVNH-UHFFFAOYSA-N 497.527 2.662 0 1 JFAF CNCCNC(=O)c1cc([C@@H](C)Nc2cccc(F)c2)c2nc(N3CCOCC3)cnc2c1 1857752930 MUSGURQXGKSPBK-MRXNPFEDSA-N 452.534 2.728 0 1 JFAF CCOC(=O)C1=C(CSc2nnnn2-c2ccccc2)N(C)C(=O)N[C@@H]1c1ccccc1 1857774054 WRHATOGQZKFOFO-LJQANCHMSA-N 450.524 2.968 0 1 JFAF C[C@@H](C=c1c(=O)n(C)c(=C[C@@H](C)C(Cl)(Cl)Cl)c(=O)n1C)C(Cl)(Cl)Cl 2356695506 JNSPCDDEJLXLIO-OCAPTIKFSA-N 457.012 2.658 0 1 JFAF O=C(C[C@@H]1C/C=C\C[C@H](Cc2ccc(F)cc2)C(=O)OC[C@@H](c2ccccc2)NC1=O)NCCO 61948329 GKHCEPWEMGUQPK-QKFUYBECSA-N 482.552 2.850 0 3 JFAF O=c1nc(C2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)nc2n(Cc3ccccc3)[nH]nc1-2 103743617 FCAUVQMQGXFVEL-DTQAZKPQSA-N 476.562 2.695 0 3 JFAF COc1cc(CCNC(=O)[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2cnccn2)cc(OC)c1 788734 CNIZWQXUICRSQI-UKILVPOCSA-N 490.560 2.653 0 1 JFAF CCCCO[C@H]1C[C@H](C(=O)NCc2ccccc2N)N(C(=O)CNC(=O)OCc2ccccc2)C1 4202169 BHQXCLUVZNFTTF-JTHBVZDNSA-N 482.581 2.598 0 1 JFAF Cc1oc2nc1C(=O)N[C@@H](C)c1nc(cs1)C(=O)N[C@@H](C)c1nc(cs1)C(=O)N[C@H]2C 38335736 VSHFFGIAFGCZHA-CIUDSAMLSA-N 460.541 2.682 0 1 JFAF in-vitro CN(C)CCNC(=O)C[C@@H]1c2nc(-c3cccnc3)sc2C[C@H]2[C@]1(C)CC[C@@H](O)[C@@]2(C)CO 43554510 ATJWQJHXCPXAFS-WDOULJOOSA-N 472.655 2.689 0 1 JFAF biogenic CCCOCCn1c(=O)nc(N[C@@H]2CCC[C@@H](C(=O)O)C2)c2nnc(-c3ccc(OC)nc3)cc21 73195773 ICJNTISCMAICJS-NVXWUHKLSA-N 482.541 2.739 0 1 JFAF COc1cc(-c2nc(NCCNC(C)=O)ncc2C(=O)N2CCC(C)CC2)cc(OC)c1OC 82144511 CWXDTGNGFRXKCX-UHFFFAOYSA-N 471.558 2.590 0 1 JFAF CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)Cc3c(F)cccc3F)C4)cc2)CC1 95602545 KNAMPRXSXRYFIE-UHFFFAOYSA-N 480.519 2.777 0 1 JFAF O=C(Nc1cc(F)ccc1F)N[C@H]1CC[C@H](CC(=O)N2CCc3ccccc3C2)O[C@@H]1CO 95677756 BOSRLBMZBBTOKS-KAGYGMCKSA-N 459.493 2.970 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H](C)N(C(=O)C2CCCC2)C[C@@H]1C 95679178 SZILYABJVRCWHA-PNLZDCPESA-N 495.642 2.581 0 1 JFAF CCC(=O)N(C)C[C@@H]1Oc2cc(-c3cccc(OC)c3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C 95703481 UPJYKYJWMGXMSY-BSRJHKFKSA-N 490.622 2.999 0 1 JFAF C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)CC1CC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O 95726174 AWIKMMQKIFDKSX-FXIGTNJYSA-N 450.601 2.747 0 1 JFAF CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCc3ccc(F)cc3)O[C@@H]1CO2 95888874 PHPSVEROZCRUGL-IEIRFRATSA-N 469.513 2.871 0 1 JFAF CN1CCN(C(=O)C[C@@H]2C[C@H]3c4cc(NC(=O)Nc5ccc(F)cc5)ccc4O[C@H]3[C@@H](CO)O2)CC1 95900285 PSOSBQVEQWFUAG-FEGXGRLVSA-N 498.555 2.628 0 1 JFAF COC(=O)CNc1cc(NS(=O)(=O)/C=C/c2c(OC)cc(OC)cc2OC)ccc1OC 96908617 IDQXLDBOOZHDAF-CMDGGOBGSA-N 466.512 2.719 0 1 JFAF CCN(CC)CCCn1c(=O)/c(=C\c2ccc(F)cc2F)s/c1=C1\C(=O)Nc2ccccc21 101746079 SIIXPGZBOJXZGU-JLQGLPOOSA-N 469.557 2.900 0 1 JFAF O=C(NCc1noc(-c2c3ccccc3nn2CCn2ccnc2)n1)c1ccc2c(c1)OCO2 117047202 CRIBBUXCXKYDLP-UHFFFAOYSA-N 457.450 2.642 0 1 JFAF C[C@@]1(C(F)(F)F)Cn2c(nc(N3C[C@@H]4CC[C@H](C3)O4)cc2=O)N1CCc1ccc(O)cc1 210830306 VIPRZHMCXPEJQI-FVJLSDCUSA-N 450.461 2.700 0 1 JFAF CC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2c(F)ccc(Cl)c2c(=O)n1-c1cccnc1 220851002 ZXFUZHMXGJGAKU-AWEZNQCLSA-N 465.880 2.962 0 1 JFAF C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1nc(-c2ccc(F)c(F)c2)no1 221667038 CZKHIFLFSUFAEU-ATEUNZGCSA-N 450.377 2.823 0 1 JFAF O=C(Cc1ccc(N2C(=O)N[C@@H]3CCS[C@H]3C2=O)cc1)N1CCC(N2CCCCC2)CC1 618016370 QXFYFTMIWDFWQF-IFMALSPDSA-N 456.612 2.636 0 1 JFAF CN=[S@@]1(=O)C[C@@](C)(c2cc(-c3cc(-c4ncc(OC)cn4)no3)ccc2F)NC(=N)N1C 1857551053 QOUCEPDVZWWJEY-WEZXKFLESA-N 459.507 2.644 0 1 JFAF C[C@@H](O)CCn1cc(C(=O)NCc2ccc(F)cc2)c(=O)c2cc(F)c(N3CCOCC3)cc21 1857636551 GORIKJWJXHPGRU-MRXNPFEDSA-N 471.504 2.817 0 1 JFAF CS(=O)(=O)c1ccc(-n2cc(/C=C/C(=O)NCCCn3ccnc3)c(-c3cccnc3)n2)cc1 1857774831 ZSHVOFGAADVRFC-BJMVGYQFSA-N 476.562 2.754 0 1 JFAF COc1cc(Cc2cnc(N)nc2N)cc(OCCC[C@H](CCC(=O)O)C(=O)O)c1Br 3871775 SZAVCZNFKJSWRN-GFCCVEGCSA-N 497.346 2.728 0 1 JFAF CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C 36241860 QIBCNTBFHAAXOX-KFWWJZLASA-N 465.513 2.799 0 1 JFAF O=C(COc1cccc(F)c1C(=O)NCCc1ccccc1)N[C@H](CO)Cc1ccccc1 49126372 JMZKRINVFRKVLO-NRFANRHFSA-N 450.510 2.897 0 1 JFAF COC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(C)=C(C(=O)OC)C1[C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1O 49808558 BDGUEJOVCYBPSC-NVJIOZQYSA-N 493.940 2.908 0 1 JFAF CC(=O)/N=c1/[nH]c2ccc(CCNC(=O)Nc3cc(C(F)(F)F)ccc3OCCN)cc2[nH]1 71318566 SZNNSCVFZRWHHQ-UHFFFAOYSA-N 464.448 2.664 0 1 JFAF Cc1cccc(-c2nc(N3CCC[C@@H](C(N)=O)C3)ncc2C(=O)NCc2ccc3c(c2)OCO3)c1 82146219 LGILLFKYGINMTK-LJQANCHMSA-N 473.533 2.812 0 1 JFAF COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1cccnc1)C[C@@H](C)[C@H](OC)CN(C)C2=O 95691293 MONOFYZVTFTEBW-YDIMBITNSA-N 484.597 2.673 0 1 JFAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccc(F)cc2)O1)NC1Cc2ccccc2C1 95885669 GYEWYSJKVPWBAD-VPBXCIAMSA-N 497.567 2.641 0 1 JFAF CCNC(=O)c1ccc(N2[C@@H]3CC[C@@H]2CC(NC(=O)c2ccc(C(N)=O)c(NCC4CC4)c2)C3)nc1 103029458 WCPOBUAEFYTUEO-NHCUHLMSSA-N 490.608 2.682 0 1 JFAF COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)Cc3ccccc3OC)C2)c1 299886021 WLOGIXIKOLHGAZ-CAOCKLPOSA-N 498.620 2.956 0 1 JFAF CC(=O)N[C@H](Cc1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1)c1ccc(Br)cc1 586984282 DTAZWYRQKWZUPO-QGZVFWFLSA-N 465.373 2.996 0 1 JFAF COC(=O)c1ncn(C[C@@]2(c3ccc(F)cc3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1C(=O)OC 587427070 GFCGSTWGRJWHMR-NSYGIPOTSA-N 480.448 2.947 0 1 JFAF CCOC(=O)[C@H]1N(C)S(=O)(=O)c2ccccc2[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587533518 WOKMSCRNZQRAPK-VWNXMTODSA-N 455.532 2.992 0 1 JFAF C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=Cc5nc6nc(O)nc(O)c6cc5C[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO 587560835 LEHVNXSHQXPRCH-HONNMBOESA-N 465.550 2.767 0 1 JFAF CCOC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc(-c3ccccc3)n(C)n2)cc1 1857582416 CDXRWHUDGVBFMJ-MRXNPFEDSA-N 455.536 2.915 0 1 JFAF CC(=O)O[C@@H]1[C@H](OC(C)=O)CC(C)(C)[C@]2(O)[C@H](OC(C)=O)Cc3c(cc4c(c3C)CCO4)[C@@]12C 2356485507 JFKZQGISTANGQM-CJALMXGHSA-N 474.550 2.700 0 1 JFAF COc1c(Br)cc(C=CC(=O)NCCCC[C@@H](N)C(=O)O)cc1Br 2356861385 UIPDRSIYENRBJK-CYBMUJFWSA-N 464.154 2.932 0 1 JFAF C[C@@]1(C(=O)NS(=O)(=O)c2ccc(Br)cc2)CCN1C(=O)Cc1ccsc1 61897985 LOPNLBASANDMCL-KRWDZBQOSA-N 457.371 2.549 0 3 JFAF Cn1cc(-c2nc3cnc(N4CCNCC4)nc3n(CCc3ccccc3)c2=O)c2ccccc21 4238850 SWQPPSIXYUDEOI-UHFFFAOYSA-N 465.561 2.998 0 1 JFAF CCOc1ccccc1C1=NO[C@H](c2ccc(OC)cc2OC)[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4296798 NKPXOCATCVLYCS-FIMBPPNMSA-N 481.549 2.931 0 1 JFAF CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@H]3C[C@H](F)C4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@H](O)C[C@@]12C 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CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@](C)(O)[C@@H]4C[C@H](O)C(C)(C)[C@]45OC(C)(C)O[C@H]5C[C@]31C[C@@]2(C)O 2356435835 QBZOYRRXZLTGIQ-DLHKWGQFSA-N 452.588 2.537 0 1 JFAF COc1cc2ncnc(N3CCN(C(=S)Nc4ccc5c(c4)OCO5)CC3)c2cc1OC 13474825 DRJDDSOQMOZFIC-UHFFFAOYSA-N 453.524 2.895 0 1 JFAF COc1cc2c(c(OC)c1)[C@@H]1[C@@H]3CCC[C@H](C(=O)N1CC2)N3C(=O)C(=O)c1ccc(OC)c(OC)c1 13681295 FSUVKKORMQCXSX-GLDPYIMESA-N 494.544 2.793 0 1 JFAF CC(C)(C)OC(=O)N1Cc2cc(NS(=O)(=O)O)ccc2C[C@H]1C(=O)NCc1ccccc1 14952695 HLRWKDDKODSYEK-IBGZPJMESA-N 461.540 2.880 0 1 JFAF COC(=O)C[C@@H](C(C(=O)OC)C(=O)OC)N1C(=O)O[C@H](c2ccccc2)[C@@H]1c1ccccc1 17216249 YUNYFHQSTFMBMO-DZFGPLHGSA-N 455.463 2.815 0 1 JFAF O=C(c1ccco1)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(NS(=O)(=O)Cc2ccccc2)c1=O 25230970 ZDANCSYJKJSWNA-MSOLQXFVSA-N 453.520 2.643 0 1 JFAF biogenic c1ccc(Cn2nnnc2[C@H](c2ccc(-n3cncn3)cc2)N2CCCN(C3CCC3)CC2)cc1 62225053 IFFHPDKLLFCYAG-VWLOTQADSA-N 469.597 2.952 0 1 JFAF C[C@@H]1CCCCC[C@H](O)C(=O)[C@H](S[C@@H]2CC(=O)O[C@H](C)CCCCC[C@@H](O)C2=O)CC(=O)O1 72171900 NUPJXSWNOKBNII-IGOIZDSHSA-N 486.627 2.889 0 1 JFAF CCOc1ccccc1-c1nc(C(=O)N2CCC[C@H]2C(=O)NCCCN2CCN(C)CC2)cs1 82073259 QHCZPHIOECJIKZ-NRFANRHFSA-N 485.654 2.567 0 1 JFAF NCCOC(=O)[C@H](CSCc1ccccc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1 82084562 URBQOJNYFFSPIJ-SFHVURJKSA-N 469.519 2.604 0 1 JFAF CSc1ncccc1C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@@H](C)CO 82196977 FDSBWANIPIGHOB-CUWPLCDZSA-N 457.596 2.533 0 1 JFAF CCCCO[C@H]1C[C@H](C(=O)NC[C@H](O)c2ccccc2)N(C(=O)Cc2ccccc2OC)C1 82198173 KUDKCCUVZRRWGA-ZRBLBEILSA-N 454.567 2.874 0 1 JFAF O=S(=O)(Cc1ccccc1)N1[C@H](CO)[C@@H](c2ccccc2)C12CN(CCC(F)(F)F)C2 95796566 KUKMKSVFYHTUBA-WOJBJXKFSA-N 454.514 2.984 0 1 JFAF CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1ccncc1)O2 95855638 SYLPPWKUYZQBCS-GLDPYIMESA-N 483.613 2.964 0 1 JFAF CN(C)C(=O)c1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)c2cnccn2)[C@H](CO)N3)cc1 95878253 MMOXOSZIESQIKQ-IGKWTDBASA-N 457.534 2.835 0 1 JFAF O=C(NCC[C@H]1CC[C@@H](NS(=O)(=O)c2cccc(F)c2)[C@@H](CO)O1)Nc1cc(F)ccc1F 95904897 YXIBIKZVONGEIF-XFQXTVEOSA-N 487.500 2.503 0 1 JFAF O=C(CSc1nc2nncc-2c(O)n1-c1cccc2ccccc12)N[C@@H]1CCCCNC1=O 103976190 WMCXQOOPLJIKOO-QGZVFWFLSA-N 462.535 2.503 0 1 JFAF CCOc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCCN2CCN(C)CC2)cc1 104213982 MXWHVNYIJNGFNL-AHKZPQOWSA-N 493.652 2.997 0 1 JFAF Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(NCc3cccc(S(C)(=O)=O)c3)c2c1=O 115624665 OJCZAMPAMFZQSQ-UHFFFAOYSA-N 479.562 2.634 0 1 JFAF CC(=O)N1CCC(NC(=O)c2cc3cccc(N4CCN(CCc5ccccn5)CC4)c3o2)CC1 149310494 WEEPNTJUAXCUFN-UHFFFAOYSA-N 475.593 2.933 0 1 JFAF CO[C@@]1(C)C[C@@H](N)CCN(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)C1 169699315 DTVNMOHXOFYCGH-YTEVENLXSA-N 491.568 2.989 0 1 JFAF O[C@@H]1CS[C@@H](n2cnc3c(NCc4cccc(Br)c4)nc(Cl)nc32)[C@H]1O 202795223 HMQUFUXKXUSFFV-IFUGULHKSA-N 456.753 2.822 0 1 JFAF C[C@H]1CCC(=O)O[C@@]23C(=O)N[C@@H](Cc4ccccc4)[C@@H]2[C@H](C)[C@@]2(C)O[C@H]2[C@@H]3C=CC[C@](C)(O)C1=O 253671026 FMJRYCBPDIIEAZ-HLWXBKKJSA-N 481.589 2.745 0 1 JFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(S(=O)(=O)NCC(=O)O)cc2)N1 587839826 ITLZFBAPZMFKRU-NSPYISDASA-N 471.348 2.749 0 1 JFAF COc1ccc(CNC(=O)[C@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2cnccn2)c(OC)c1 790933 ZSSLCJNBHBUFRH-JTHBVZDNSA-N 482.581 2.990 0 1 JFAF CN1CCN(c2ncc3nc(-c4cc(F)cc(F)c4)c(=O)n(Cc4cccs4)c3n2)CC1 4238941 BZYDIULSKKSFLL-UHFFFAOYSA-N 454.506 2.993 0 1 JFAF COc1ccc2ccc(S(=O)(=O)N(C)[C@@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2c1 13800275 BKGPGDSCCKKTNT-JOCHJYFZSA-N 466.563 2.554 0 1 JFAF O=C(N[C@@H]1CCN2C(=O)c3cc(-c4ccccc4F)ccc3NC(=O)[C@H]2C1)C1CCNCC1 25203474 ULCOYCZJNROYAX-VGOFRKELSA-N 450.514 2.534 0 1 JFAF biogenic O=C(O)CSCC(=O)N1CC[C@H]2[C@H]1C(=O)N(c1cccc(F)c1)C(=O)N2Cc1cccs1 25229355 TZAUYAWCZRURCR-LPHOPBHVSA-N 477.539 2.643 0 1 JFAF biogenic O=C(NCc1ccc(Cl)cc1)c1cn2c(CCO)cc3cc(CN4CCOCC4)cc(c1=O)c32 32063680 IURWLZDQYCTDEM-UHFFFAOYSA-N 479.964 2.841 0 1 JFAF Cc1ccc(S(=O)(=O)NC[C@H]2C[C@H]3CCN2C[C@@H]3CN2CCN(c3ccc(F)cc3)CC2)cc1 43527393 NMZFYPJXSUMXRW-OTNCWRBYSA-N 486.657 2.945 0 1 JFAF biogenic O=C(N[C@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC1=O)c1coc(-c2cccs2)n1 82075392 RLEFZXADIRKPQO-DLBZAZTESA-N 452.536 2.529 0 1 JFAF CNC(=S)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 82172355 HHZUJBHNYRYCJM-HXUWFJFHSA-N 490.670 2.874 0 1 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(N(C)C)c2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2 95833797 MTQIGCHWPBYMPN-QZTZHPFYSA-N 469.582 2.833 0 1 JFAF CNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Nc4ccc(F)cc4)cc3C(=O)N2C)O1 95888720 XSYZRIRFQCAOIM-LMNJBCLMSA-N 470.501 2.986 0 1 JFAF Cc1cc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H](C)N(CC4CCOCC4)C[C@@H]2C)C3(C)C)no1 114184444 XYLMSRHGWHQYPJ-CVEARBPZSA-N 499.616 2.950 0 1 JFAF Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(Nc3cccc(S(C)(=O)=O)c3)c2c1=O 115625775 ZOVAXYFCKLYQQV-UHFFFAOYSA-N 465.535 2.765 0 1 JFAF Nc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4ncc[nH]4)cc3)c12 145481300 SWZOLYZHOSXCRP-SJORKVTESA-N 456.510 2.822 0 1 JFAF COc1ccc2nccc([C@@H](O)CN3CC[C@H](NCc4cnc5snnc5c4)[C@@H](F)C3)c2c1 169293979 QBGDAPRNYOMPRF-VCOUNFBDSA-N 468.558 2.879 0 1 JFAF CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)Cn2c(=O)sc3cc(Cl)ccc32)CC1 261077782 BEJIGIVTCFKWJM-CTYIDZIISA-N 460.021 2.719 0 1 JFAF O=C(C[C@@H](O)C(F)(F)F)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 261087092 CTMBSXSNFDPMFG-MBOZVWFJSA-N 470.536 2.517 0 1 JFAF COc1cc([C@@H]2Oc3cc([C@@H]4Oc5cccc(O)c5C(=O)[C@H]4O)ccc3O[C@H]2CO)ccc1O 299814030 HCXDBJFCFDRRNT-PQVVKJAFSA-N 466.442 2.657 0 1 JFAF COC(=O)C(=O)C[C@]1(c2cnn(C)c2C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587345551 ZYYMROOYGAJQKD-XUZZJYLKSA-N 452.438 2.960 0 1 JFAF CCOC(=O)/C=C1/SCC(=O)N1Cc1cc(-c2ccc3c(O)nc(O)nc3n2)ccc1OCC 587563088 CYDYGMZRBIYQEO-VXLYETTFSA-N 482.518 2.982 0 1 JFAF NC(=O)C1CCN(C[C@]2(c3ccc(Cl)cc3)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)CC1 963229350 KHSBOIYGSHHVJK-ZEQKJWHPSA-N 478.980 2.928 0 1 JFAF CC(C)CC(=O)O[C@@H]1[C@H](O)[C@H]2[C@@H](CC=C3C[C@@H](O)CC[C@@]32C)[C@]2(O)CC[C@@H]([C@H](C)O)[C@@]12C 2356492014 UYAJSWNHTWRUDU-DUCMRFRJSA-N 450.616 2.961 0 1 JFAF COc1ccc(CCN2C(=O)CC[C@]2(C)c2nnnn2-c2ccc3c(c2)OCCO3)cc1OC 95602761 MJFBEDDNAIFCQF-XMMPIXPASA-N 465.510 2.531 0 3 JFAF O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(OC(F)(F)F)cc1 198622280 JHMYNYSOLVMKDX-UHFFFAOYSA-N 462.472 2.744 0 3 JFAF CCOC(=O)[C@]12CCCC=C1N(CCCOC)C(=O)[C@@H]2CC(=O)NCCc1ccccc1OC 203466691 OKOYOLXDNZXJQU-FNZWTVRRSA-N 472.582 2.856 0 3 JFAF CCOc1ccccc1C1=NO[C@H](c2ccccc2OC)[C@H]1C(=O)NCCN1CCOCC1 770483 JNCONLYJIJSKNJ-LADGPHEKSA-N 453.539 2.634 0 1 JFAF O=C(N1CCN(Cc2ccc3c(c2)OCO3)CC1)C1(S(=O)(=O)c2ccc(Cl)cc2)CC1 21348559 ZUMGZBZLVVVWCQ-UHFFFAOYSA-N 462.955 2.719 0 1 JFAF Nc1ccccc1S(=O)(=O)N1C[C@H](n2cnc3ncnc(Cl)c32)OCc2ccccc21 29128150 KUQGOPUZVWVRTR-QGZVFWFLSA-N 456.915 2.986 0 1 JFAF COc1cnc(-c2ccncc2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12 33819956 OONHANXJFCESKG-UHFFFAOYSA-N 469.501 2.801 0 1 JFAF CC(=O)O[C@]12C=C(C)[C@H]([C@@H]3C(=O)N(OCCCN4CCN(c5ccccc5F)CC4)C(=O)[C@@H]31)[C@H](C)C2 58538576 LUTVROQGKPPUEP-UPVHCHBVSA-N 499.583 2.788 0 1 JFAF NS(=O)(=O)c1ccc(-n2nc(CCC(=O)O)cc2-c2cccc(I)c2)cc1 66111948 MHADQHXBAAOHMS-UHFFFAOYSA-N 497.314 2.809 0 1 JFAF CCCCO[C@H]1C[C@H](C(=O)NCCCSC)N(C(=O)CNC(=O)OCc2ccccc2)C1 82219637 GCBSHJVGUQWTKI-VQTJNVASSA-N 465.616 2.568 0 1 JFAF CN1C(=O)N(Cc2nc3ccccc3s2)C(=O)[C@@]12C(=O)N(CC(=O)O)c1ccc(Cl)cc12 84711054 ARRFELTXNOKLHD-OAQYLSRUSA-N 470.894 2.670 0 1 JFAF C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCc3cccc(Cl)c3)cc2)CC1 95571945 PYLMYKGXLKOZHB-UHFFFAOYSA-N 475.998 2.768 0 1 JFAF C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)NCC(F)(F)F)c3)c3c(N)ncnc32)C1 95575767 RVWBXXGCDNQYPA-OAHLLOKOSA-N 473.459 2.717 0 1 JFAF CC(C(=O)N1CCN(c2ccc(C(=O)NCCC3CC3)nn2)CC1)(C(F)(F)F)C(F)(F)F 95596406 OXYOAVSPJRYTSY-UHFFFAOYSA-N 467.414 2.786 0 1 JFAF CC(C)NC(=O)NCC[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@H](CO)O1 95677657 URVFCIGKBRHLNA-PMVMPFDFSA-N 491.610 2.763 0 1 JFAF CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(-c3cccnc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C 95708534 ZYRLYIRXWRLBRT-HMFYCAOWSA-N 490.626 2.567 0 1 JFAF CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1ccncc1)O2 95832752 KQAWHVHJNCBECU-FHAGJXEFSA-N 497.640 2.893 0 1 JFAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccccc2)O1)N[C@H]1CCN(Cc2ccccc2)C1 95885957 SNPRHMRNSNFAAR-AJIIGFCHSA-N 493.648 2.577 0 1 JFAF COCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Nc4ccccc4)cc3C(=O)N2C)O1 95888785 OSYQMFUNWKBWRP-LSWJPFSZSA-N 496.564 2.864 0 1 JFAF CNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Nc4ccccc4OC)cc3C(=O)N2C)O1 95891826 BQRYVLDBBPBJAZ-BPXKWBHBSA-N 482.537 2.856 0 1 JFAF Cc1c(Cl)cccc1S(=O)(=O)NC(C)(C)CC(=O)NC1[C@H]2CC3C[C@@H]1CC(C(N)=O)(C3)C2 169314040 JEMYWOKXSQSBLH-NDEWWWAJSA-N 482.046 2.892 0 1 JFAF c1cc(-c2cc(CNc3nc(Nc4cc(C5CC5)[nH]n4)cc(N4CCOCC4)n3)on2)ncn1 203007959 ZOWGNQALKWAIAQ-UHFFFAOYSA-N 460.502 2.714 0 1 JFAF CC(=O)OC[C@H](OC(C)=O)[C@]1(O)CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C 255191389 AALAENFMOFPDJJ-WTVVTQDWSA-N 450.572 2.795 0 1 JFAF O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3ccc4c(c3)OCCO4)(CC1)CO2 299852874 YSMDMJDGMZSASZ-RCSZBHJWSA-N 493.535 2.770 0 1 JFAF O=C(O)[C@H]1O[C@H](N(C(=O)Nc2ccc(Cl)cc2)c2ccc(Cl)c(Cl)c2)[C@H](O)[C@@H](O)[C@@H]1O 299853354 IWDQKYQKASVMAH-KSWRQPAISA-N 491.711 2.578 0 1 JFAF CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc(S/C=C\C(=O)O)n2C[C@H](O)CO)ccn1 299871773 ZFONSHFOHVPFKD-KMDWOBIYSA-N 472.498 2.753 0 1 JFAF COCCN1C(=O)CC[C@H](c2nc3cccc(S(N)(=O)=O)c3[nH]2)[C@H]1c1ccccc1Cl 587063066 MMRSTXXGKVAATL-VBKZILBWSA-N 462.959 2.957 0 1 JFAF O=C(O)CCNS(=O)(=O)c1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587608901 TVRONSXTONZZFG-OFNKIYASSA-N 469.471 2.848 0 1 JFAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2cnc(C(F)(F)F)cn2)C[C@H]1c1ccc(F)cc1 1772616363 RMXGAKRFHLUROE-KRWDZBQOSA-N 486.491 2.849 0 1 JFAF CC(=O)NC1CCN(c2nc(O)c(-c3nc4ccccc4s3)c(N[C@@H]3CCCNC3)n2)CC1 1772631442 ALSNLWOTHVKGKE-MRXNPFEDSA-N 467.599 2.728 0 1 JFAF Cc1noc([C@](C)(CO)NC(=O)c2c(C)nc3c(OCc4c(F)cccc4F)cccn23)n1 1772635426 RNUNYSLLEHRZCL-QFIPXVFZSA-N 457.437 2.829 0 1 JFAF C[C@H]1COCCN1c1nc(-c2c[nH]c(=N)cc2C(F)(F)F)cc(C2(S(C)(=O)=O)CCC2)n1 1857642249 SPMSPJVMLINVOG-LBPRGKRZSA-N 471.505 2.619 0 1 JFAF Cc1cc(O)c2c(c1)[C@H](C[C@@H]1OC[C@H](OC(=O)c3ccccc3)[C@H](O)[C@H]1O)c1cccc(O)c1C2=O 2356332556 HQLGEJWTJQYJJK-OLWWZTHPSA-N 490.508 2.819 0 1 JFAF CO[C@]12C(=O)N3C=CC(C)(C)c4[nH]c5c6c(ccc5c4C[C@H]3C(=O)N1CC[C@@H]2O)OC(C)(C)C=C6 2356717475 SQAOYGKFCFICRF-GGZJYHEGSA-N 477.561 2.846 0 1 JFAF COC(=O)[C@@]1(Cc2cc(CC(C)=O)c(O)c(OC)c2)OC(=O)C(O)=C1c1ccc(OC)cc1 2356718876 IPHUPBUWTJTXKW-DEOSSOPVSA-N 456.447 2.521 0 1 JFAF CC(=CC(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@](O)(CC=C[C@H](C)[C@H](C)O)[C@H](O)C1=O 2356823772 GORQBTCDLGULNV-RHSJXQPDSA-N 498.613 2.704 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cccc(F)c2)Oc2ncc(Br)cc2C1=O 61922107 YPVYMKBBGVPWKA-TYILLQQXSA-N 494.361 2.976 0 3 JFAF O=C(O)C[C@@H](NC(=O)CNC(=O)c1csc(NC(=O)NCc2ccccc2)c1)c1cccnc1 13441534 GITHMVUAHBUYNI-GOSISDBHSA-N 481.534 2.527 0 1 JFAF CC[C@H](C)[C@H](NC(=O)[C@@H](C(C)C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O)C(=O)O 15957722 KDMLCMAVOWBBFJ-OSVVWCFKSA-N 468.554 2.844 0 1 JFAF biogenic CCCCNC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)Cc1cc(OC)ccc1C)C(C)C 26726874 KBSJWAVDWKXGHA-UMFSSWHCSA-N 491.673 2.885 0 1 JFAF CCCn1c(=O)c2[nH]c(-c3cnn(Cc4nc(-c5ccc(OC)cc5)no4)c3)nc2n(CCC)c1=O 28564110 OLIHDMQNBFBNIO-UHFFFAOYSA-N 490.524 2.677 0 1 JFAF CCN1C(=O)c2c(nc(OC)n2Cc2ccc(O)c(Br)c2)N2C1=N[C@@H]1CCC[C@@H]12 28758527 HXXXHGQBKJIVJI-KGLIPLIRSA-N 460.332 2.981 0 1 JFAF CCC[C@H](C(=O)c1cc([C@H](OC)C(C)C)c(O)c(C=O)c1O)[C@@H]1C[C@H](O)[C@]2(O[C@H]2CC)[C@H](O)O1 34000672 QWWYZZMBZOTNDB-ZAGABINKSA-N 480.554 2.869 0 1 JFAF biogenic CN(C)CC[C@H](NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1 95581190 VZOXJFOAJQVTTK-IBGZPJMESA-N 455.994 2.718 0 1 JFAF 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MFGDWGYOUFSTFA-UHFFFAOYSA-N 483.464 2.971 0 1 JFAF O=C(Nc1ncc(F)s1)[C@H](CC1CCOCC1)n1ncc2c(S(=O)(=O)C3CC3)ccnc21 166882164 YKBDFPILEUOTGX-HNNXBMFYSA-N 479.559 2.960 0 1 JFAF C[C@@H]1CN(CC(=O)N2CC(C)(C)c3cnc(C(F)(F)c4ccccc4)cc32)[C@@H](C(=O)N(C)C)CN1 219021316 IGORCEJRLCJJSW-DYESRHJHSA-N 485.579 2.596 0 1 JFAF C[C@]1(CO)CC[C@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)C(CO)(CO)[C@@H]5CC[C@]43C)[C@H]2O)C1 238752935 OZRABFIJZIRSTE-MCDDWSRBSA-N 492.697 2.782 0 1 JFAF CCC(CC)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)N[C@H](C(=O)O)[C@H](C)O 261120501 JKNBTSMKSSJRDC-SGTLLEGYSA-N 493.557 2.690 0 1 JFAF CC[C@H](C)[C@@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 299882243 PJMIXQNYQYVJCL-VFXZHPAVSA-N 496.652 2.977 0 1 JFAF CCOP(=O)(CC(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1O)OCC 299884899 UQPJZQPKUYSRML-GXRSIYKFSA-N 496.541 2.859 0 1 JFAF CCOC(=O)c1cc(Br)c2[nH]c(CCc3ccc(S(N)(=O)=O)cc3)nc2c1 586930702 VXRICVOWQXKSAK-UHFFFAOYSA-N 452.330 2.935 0 1 JFAF CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4ccc(Br)cc4[nH]3)CC2)CC1 586956134 WCYIPTPVRFDPKT-UHFFFAOYSA-N 484.420 2.638 0 1 JFAF Cc1c(NS(=O)(=O)c2ccc3nc(-c4csc(O)n4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C 587018484 DGDPSZIPLJUQJO-UHFFFAOYSA-N 482.547 2.991 0 1 JFAF CC(C)(O)CN1C[C@H]2[C@@H](C1)[C@@H]2c1cc(-c2cnc(N)c(OC(F)F)c2)nc(N2CC3CC2C3)n1 653768966 LLUJUXLNMFBTTK-GEGCLIBWSA-N 472.540 2.737 0 1 JFAF CC(=CC[C@]1(c2cc(O)ccc2N(C)C)CCN(C)C1=O)C(=O)N[C@H](Cc1ccccc1)C(=O)O 2356746667 KRTLERWWEWNUDD-AJTFRIOCSA-N 479.577 2.707 0 1 JFAF COc1ccc(C(=O)C(=O)N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)cc1OC 199719857 QGJMRPITSMQYSW-UHFFFAOYSA-N 450.413 2.890 0 3 JFAF O=C(c1ccnc(-n2cnnn2)c1)N1CCOc2ccc([C@@H](O)CCc3ccccc3)cc2C1 12080130 HSHLYIMAIBOVSL-QFIPXVFZSA-N 456.506 2.758 0 1 JFAF O=C(N[C@@H](Cc1ccc(OCCCCN2CCNCC2)cc1)C(=O)O)OCc1ccccc1 22444157 QJXCEHUKBCPPNK-QHCPKHFHSA-N 455.555 2.673 0 1 JFAF Cc1ccccc1CCOCCCS(=O)(=O)CCNCCc1ccc(O)c2[nH]c(=O)sc12 26949997 IRXOLTTWJWDBHT-UHFFFAOYSA-N 478.636 2.800 0 1 JFAF C[C@@]1(C(=O)N[C@@H](Cc2ccncc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 27720871 DLBHIUWUQMPJLY-PXNSSMCTSA-N 486.377 2.744 0 1 JFAF CN1CCc2nc(C(=O)N[C@@H]3CCC[C@H]3NS(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 28948607 LXQDFECNULDWHX-HZPDHXFCSA-N 494.042 2.895 0 1 JFAF COCC(=O)NCCCNc1nc(NCc2ccccc2OC)c2cc(OC)c(OC)cc2n1 82118721 VAABCFFPMLPBMB-UHFFFAOYSA-N 469.542 2.832 0 1 JFAF CCCCNC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1 82193028 QHPBQIBJARUQNM-XZOQPEGZSA-N 451.567 2.861 0 1 JFAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)Cc2ccccc2)N(C(=O)CP(=O)(OCC)OCC)C1 82198712 KMRZJJZWTVMTBL-BHDDXSALSA-N 498.557 2.759 0 1 JFAF O=C(NCCCCc1nc2nc(N3CCC[C@H]3CO)ccc2[nH]c1=O)OCc1ccccc1 82231459 BTEMZFLUHQXQLI-SFHVURJKSA-N 451.527 2.528 0 1 JFAF CC[C@@H](C)[C@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@@H](CC(C)C)C(=O)NCCN1CCOCC1 82236095 RSXMPOVAARFWHL-JZWVFAODSA-N 472.630 2.667 0 1 JFAF CN1CCN(c2cccc3c2C[C@H](NC(=O)c2ccc(OCCC(F)(F)F)nc2)CO3)CC1 84690600 NPIKEZWFBYZTMG-KRWDZBQOSA-N 464.488 2.898 0 1 JFAF 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NC(=O)Nc1sc2c(c1C(N)=O)CCc1nn([C@H]3CCCN(Cc4ccc(N)cc4F)C3)cc1-2 66073766 CZHNJXJHEJSIBX-AWEZNQCLSA-N 483.573 2.858 0 1 JFAF O=C(NCCCN1CCCC1=O)c1cnc(NCCc2ccc(O)cc2)nc1NC1CCCC1 95595082 DNCNJWIUXIHLNJ-UHFFFAOYSA-N 466.586 2.934 0 1 JFAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@@H]1CN(C)C(=O)C1CCOCC1 95700343 DZKMYZURYNFGKF-LLJLJFOGSA-N 499.583 2.993 0 1 JFAF COc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)C2CC2)O3)cc1 95701976 YKKCWBDMFDRSEO-YGKZAACZSA-N 467.566 2.846 0 1 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(C)(=O)=O)ccc2O[C@H]1CN(C)CC1CCCCC1 95854259 LTNHNOIOHRFJQX-PNCHPQGNSA-N 481.659 2.790 0 1 JFAF Cn1cnc(S(=O)(=O)N2CCCCN3[C@H](CO)[C@H](c4ccc(-c5ccccc5)cc4)[C@H]3C2)c1 95874134 GJBZMAULFKEDFQ-VDKIKQQVSA-N 466.607 2.701 0 1 JFAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2cc(F)cc(F)c2)O1)Nc1nccs1 95887915 HLMLEGKKEQKEEG-OKYOBFRVSA-N 453.511 2.559 0 1 JFAF C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@@H]3[C@@H]4CC[C@]5(O)C[C@@H](O)[C@@H](O)[C@@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 95919274 OJOIREGWGDMNGQ-XNNUVBAISA-N 464.643 2.850 0 1 JFAF CC(C)(C(=O)N[C@H]1[C@H]2CCC[C@@H]1C[C@H](C(N)=O)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 100065741 SXGLAMMLCWTPKO-LUCUAQJZSA-N 481.563 2.797 0 1 JFAF COc1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2S(=O)(=O)C2=N[C@@H](C)C=N2)[C@H](CO)N3C)c1 100137200 YVNAVQDICVZEMU-DBQYASPZSA-N 468.579 2.695 0 1 JFAF Cc1cc(COc2ccc3c(c2)CCn2c-3cc(OC[C@@H]3COc4ncccc4O3)nc2=O)nn1C 220195467 IGAMDEZKPOLMLL-HXUWFJFHSA-N 487.516 2.701 0 1 JFAF CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)NC[C@@H](O)CC 299879371 KPKYJPYURKWONM-OAJKGFPOSA-N 487.509 2.990 0 1 JFAF S=C1N(c2ccccc2)c2nc(CN3CCOCC3)nc(N3CCOCC3)c2[C@@H]2CCCN12 473094848 WOSHVMJATUJPDT-IBGZPJMESA-N 466.611 2.719 0 1 JFAF NS(=O)(=O)c1ccc(CCc2nc3c(I)cnc(Cl)c3[nH]2)cc1 586929166 BUXMROPRTLWWPM-UHFFFAOYSA-N 462.700 2.649 0 1 JFAF O=S(=O)(NCc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1)c1ccc(F)c(F)c1F 587133882 GNEYVJLROMUSBB-UHFFFAOYSA-N 473.376 2.752 0 1 JFAF CN(C(=O)c1ccccc1N)c1ccccc1-c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 587198679 PKYXPEIQXVAZBB-UHFFFAOYSA-N 498.587 2.839 0 1 JFAF Cc1ccc(S(=O)(=O)N2C[C@@H]3OCC(=O)N(Cc4ccc(OC(F)(F)F)cc4)[C@H]3C2)cc1 2356286173 XJOIUCYNGGMLIP-OALUTQOASA-N 470.469 2.694 0 1 JFAF COc1ccc(S(=O)(=O)NC[C@H]2C[C@H]3CCN2C[C@H]3CN2CCc3ccccc3C2)cc1 2356618604 AWDFXYUIPJHOCT-YMPZKCBVSA-N 455.624 2.742 0 1 JFAF COc1ccc([C@@H](O)[C@H](CC(=O)NCCCOC(C)C)C(=O)NCCCOC(C)C)cc1OC 4035648 KBGCYRBGCUIPCS-GBXCKJPGSA-N 482.618 2.606 0 3 JFAF CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OC(C)(C)C 15953079 XWYWQAJBGHLUCQ-INIZCTEOSA-N 493.605 2.589 0 3 JFAF COc1ccc(CCN2C(=O)CC[C@@]2(C)c2nnnn2-c2ccc3c(c2)OCCO3)cc1OC 95602762 MJFBEDDNAIFCQF-DEOSSOPVSA-N 465.510 2.531 0 3 JFAF Cn1c(-c2ccncc2)nc2cc(C(=O)N[C@H]3CCCCNC3=O)cc(NC(=O)C3CCC3)c21 12124599 PXZURVWTWHFWQC-SFHVURJKSA-N 460.538 2.772 0 1 JFAF COC(=O)N1CCC([C@@H](NS(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)C(=O)O)CC1 13863399 SBYCYYMPCYJMTP-HXUWFJFHSA-N 462.524 2.572 0 1 JFAF Cc1ncsc1C(=O)NCCc1ccc(S(=O)(=O)N2CCN(C3CCCCC3)C2=N)cc1 28096391 HOEALLTUBUATPK-UHFFFAOYSA-N 475.640 2.998 0 1 JFAF O=C(COc1ccc(OCCNC[C@@H](O)COc2ccccc2)cc1)NCCc1ccccc1 29465503 LQZWXRITDVXUCA-HSZRJFAPSA-N 464.562 2.833 0 1 JFAF Cc1ccccc1NC(=S)NCCCC[C@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)C(=O)O 71295379 VQHCXFYUYIFMOU-FQEVSTJZSA-N 495.605 2.890 0 1 JFAF NCCOC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1 82084563 URBQOJNYFFSPIJ-GOSISDBHSA-N 469.519 2.604 0 1 JFAF O=C(NCC[C@H]1CC[C@@H](NC(=O)c2ccc3c(c2)OCO3)[C@H](CO)O1)Nc1cc(F)ccc1F 95676714 KQJSIDVYPJWNIL-CEQIKUNHSA-N 477.464 2.544 0 1 JFAF COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OC[C@H](C)NC[C@@H](C)[C@H](OC)CN(C)C3=O)cc1 95688125 BZTZLQFAZUSDNR-SAHWJRBASA-N 491.610 2.590 0 1 JFAF O=C(CN1CCOCC1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4ccccc4F)cc3)[C@@H]2C1 95874877 YTWPDVYAXHEBKD-WEWMWRJBSA-N 467.585 2.576 0 1 JFAF CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]1N2CCC(F)(F)F 95879938 XQPZFRHCLMFJIA-XCLNPWKQSA-N 467.463 2.707 0 1 JFAF COCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Nc4ccccc4)cc3C(=O)N2C)O1 95888786 OSYQMFUNWKBWRP-WPYKKVEZSA-N 496.564 2.864 0 1 JFAF CN1C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2OC[C@H]2O[C@H](CC(=O)O)CC[C@@H]21 95892409 NXHBPRWIGXRTJO-ZAAXVRCTSA-N 494.953 2.996 0 1 JFAF CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@H]2CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)C[C@@H](O)CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 95911362 CXUVHKHTRCESOJ-YHYSGPNESA-N 488.621 2.690 0 1 JFAF biogenic,in-vitro Cc1ccc(S(=O)(=O)Cn2nnnc2[C@H](c2cccnc2)N2CCN(c3ccccc3)CC2)cc1 106983210 XTRWGJFXBICPMY-DEOSSOPVSA-N 489.605 2.720 0 1 JFAF C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc(F)c(CN)c3)nc2n1 113726891 FLCPRUUGUSKNOI-HOTGVXAUSA-N 452.534 2.740 0 1 JFAF CS(=O)(=O)N1CCc2c(nc(-n3c(CN)cc4ccccc43)nc2NCc2ccccc2)C1 219003975 UVKRAYIQYVFDRU-UHFFFAOYSA-N 462.579 2.809 0 1 JFAF C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2c(Cl)ccc(Cl)c2c(=O)n1-c1ccc(N)nc1 220868410 KTHYMEKZARYEEW-QMMMGPOBSA-N 483.323 2.669 0 1 JFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](/C=C/N(CC(=O)O)CC(=O)O)(C(F)(F)F)N1 587707562 VTFFMWJIKOTYRL-NCWFSQKFSA-N 469.229 2.865 0 1 JFAF O=C1CCC(=O)N1Oc1ccc(ON2C(=O)CCC2=O)n1-c1cnc2cc(Br)ccc2c1 587940201 NLHIWDUMLACGBW-UHFFFAOYSA-N 499.277 2.674 0 1 JFAF O=C(O)CCNc1nc(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc(-n2ccnn2)n1 653709701 NDUZLODDEMNAIU-UHFFFAOYSA-N 463.329 2.577 0 1 JFAF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1 913109496 JLWJFIMWUNAXCH-NRFANRHFSA-N 463.625 2.870 0 1 JFAF Cn1ncc2cc(F)c([C@H]3c4cc(O)ccc4C[C@@H](C(=O)O)N3C(=O)[C@@H](N)Cc3ccccc3)cc21 963688120 RARMHLHQLVOKBX-ZKMPZPQNSA-N 488.519 2.915 0 1 JFAF COc1cc(OC)c(-c2cn3ccc(N4CCN(S(=O)(=O)C(C)C)CC4)nc3n2)cc1Cl 1857593621 UDZZFEHFSUMLJL-UHFFFAOYSA-N 479.990 2.927 0 1 JFAF C[C@H]1CN(c2ccc(Nc3ncc4c(n3)n(C3CCCC3)c(=O)c3nncn34)cc2)C[C@H](C)N1 1857604399 AHAVSIZJWJQDNC-HOTGVXAUSA-N 459.558 2.880 0 1 JFAF CC(=O)O[C@@H]1C=C(C(=O)O)C[C@H](OC(=O)Cc2ccccc2)[C@H]1OC(=O)Cc1ccccc1 2356436350 JHTABOCXBXYJMQ-DPLHUUCSSA-N 452.459 2.642 0 1 JFAF COc1ccc(CNC(=O)C[C@@H]2C[C@@H]3O[C@H](CNCc4ccccc4C(F)(F)F)[C@@H](O)[C@@H]3O2)cc1 2356616645 AMKWPLKXCJXDRV-UTSLEPAISA-N 494.510 2.796 0 1 JFAF O=C(CC[C@@H]1CNC(=O)[C@H]2C[C@H](NCc3ccc(OC(F)(F)F)cc3)CN12)NCc1cccs1 2356816341 DAGHPXZZIQPIMJ-SQGPQFPESA-N 496.555 2.774 0 1 JFAF C[C@H](C(=O)N1CCCC1)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)CN(C)C)nc3[C@H](C)[C@H]2[C@@H]1O 2356833158 IEYYCWJDOGCZST-OFKJJQPZSA-N 462.660 2.955 0 1 JFAF O=C(Cn1nc(-c2ccc(Cl)cc2)ccc1=O)NCCCN1CCN(Cc2ccccc2)CC1 20723973 DWKHSKYUERWFEQ-UHFFFAOYSA-N 480.012 2.888 0 3 JFAF CN(C)c1nc(N)nc(NCCCNCCCCCCCCCCCCNCCCN)n1 13864377 BGBCVXMXYULXKT-UHFFFAOYSA-N 451.708 2.751 0 1 JFAF Cc1c(Cl)c(O)cc(O)c1C(=O)O[C@@H]1C[C@@]2(C)[C@H]3[C@@H](C=C(CO)[C@@]12O)CC(C)(C)[C@@H]3O 14681020 PBSFHHQIJGTBQH-YNLCQTMNSA-N 452.931 2.682 0 1 JFAF endogenous,in-man CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 16036579 DNCKYTOPUSDDTF-CVEARBPZSA-N 464.522 2.573 0 1 JFAF biogenic CC(C)C[C@H](NC(=O)[C@H](N)CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1 27426947 CLEOQVDSXZQLLG-DSITVLBTSA-N 480.653 2.935 0 1 JFAF Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCC[C@H]2CN2CCN(CC(=O)O)CC2)cc1 28339558 AUNZHLFQXIZEJK-QHCPKHFHSA-N 493.608 2.875 0 1 JFAF COc1cccc(-n2c(=O)c(Cc3c(F)cccc3F)nn(C[C@H](N)c3ccccc3)c2=O)c1 40429197 ZUSYMUVSTOUTAU-QFIPXVFZSA-N 464.472 2.972 0 1 JFAF CCCC[C@H](C)[C@@H]1CC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@H]([C@@H](C)CC)C(=O)O1 44431228 VEELKRGSLCNVAR-SCSSSHDFSA-N 487.641 2.891 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3F)cc2OC[C@@H](C)NC[C@H]1C 95692320 DHNAZJFKQHWVTC-WHSLLNHNSA-N 479.574 2.720 0 1 JFAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@@H]1CN(C)C(=O)c1cnccn1 95709629 QPUVPVVSQJLGSC-YGKZAACZSA-N 493.539 2.670 0 1 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(Br)cnc2O[C@@H]1CN(C)C(=O)c1ccccc1F 95716915 NDOMOJDGOJMRBY-PJIJBLCYSA-N 494.361 2.976 0 1 JFAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)Nc3ccc(F)cc3)O[C@@H]1CO2 95893137 SISNYLBWEAESFQ-KAGYGMCKSA-N 485.512 2.820 0 1 JFAF C[C@H]1CN2CCC[C@H]2CN1C(=O)N1Cc2c(NC(=O)c3cc(C4CC4)n[nH]3)n[nH]c2C1(C)C 114190823 FNLWFQSUKZHHID-ZFWWWQNUSA-N 452.563 2.602 0 1 JFAF COC(=O)/C=C/C=C/C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4 169319052 QBWGNRPBVFFZNX-AVXBYJDXSA-N 453.491 2.631 0 1 JFAF CC1(C)CN(c2ccc(Nc3ncc4c5ccncc5n([C@H]5CCC[C@H]5O)c4n3)nn2)CCN1 169706815 UHRIHKUMIXNNME-PKOBYXMFSA-N 459.558 2.787 0 1 JFAF CCCCCCC(=O)O[C@@H]1[C@@H]2CC[C@H]3[C@]1(C[C@H](O)[C@@]1(O)[C@@H](C[C@@H](O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O 195378150 JXCDGKDLNGJEOP-JBASZCAKSA-N 482.658 2.690 0 1 JFAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(NCc4cc(F)ccc4C(F)(F)F)nc23)N1 205026379 SRKHPCLLBVRYCP-NSIKDUERSA-N 476.394 2.649 0 1 JFAF CN(CCCNC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1cnccn1)c1ccccc1 299881253 NRCSLEQEWOEALK-NOZRDPDXSA-N 473.577 2.919 0 1 JFAF COc1cccc(CO[C@@H]2C[C@H](C(=O)NC[C@H](C)O)N(C(=O)c3c(-c4ccccc4)noc3C)C2)c1 299887998 ZSRSWUBDNVRORI-JJEOQYAHSA-N 493.560 2.956 0 1 JFAF COC(=O)c1ccc(NC(=O)CN2C(=O)C3(OCCCO3)c3cc(Br)ccc32)cc1 473103938 NGMSLVZJRJHPNU-UHFFFAOYSA-N 475.295 2.811 0 1 JFAF Cc1cccc2nc([C@@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c12 586934545 HEJBDJBXULWYTD-GOSISDBHSA-N 451.552 2.986 0 1 JFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)N(CC(=O)N(C)C)c2ccc(Br)cc21 587371346 KKKBMDBPCBAABE-OAQYLSRUSA-N 458.312 2.635 0 1 JFAF Cc1nn(CCC(=O)O)c(C)c1[C@@H]1c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963143047 MAHCFYKZRMDYPM-CZUORRHYSA-N 450.517 2.767 0 1 JFAF COC(=O)[C@@]1(CC(=O)c2cnn(C)c2C)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963180007 FQNAYIFHHOERPF-KXBFYZLASA-N 473.835 2.641 0 1 JFAF CC(=O)OC[C@]12C[C@@H]1[C@H](OC(C)=O)C[C@]1(C)C3=CC[C@](C)([C@H](O)CO)C[C@@H]3[C@H](OC(C)=O)C[C@@H]12 2356306048 AVASFFNOWJPZQC-ACPXJOKSSA-N 478.582 2.545 0 1 JFAF CC(C)C[C@@H](O)C[C@H](C)[C@@H]1CC(=O)[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356790652 FVCXBEIDRNTJKE-MTWISCEISA-N 466.659 2.531 0 1 JFAF CN1C(=O)[C@H](NC(=O)CCc2cc(F)cc(F)c2)N=C(c2ccc(C(N)=O)cc2)c2ccccc21 13487009 SIHQLFHQIPBSDS-RUZDIDTESA-N 476.483 2.953 0 1 JFAF N=C(N)c1cccc(CN2CCCC[C@H](NS(=O)(=O)c3ccc4ccccc4c3)C2=O)c1 13800229 SAVBBWVDUPDZIX-QFIPXVFZSA-N 450.564 2.983 0 1 JFAF CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1[C@@H]2OCCF)COC(=O)[C@]3(O)CC 27202384 VBLSJMWHQDQKDW-VWNXMTODSA-N 454.454 2.832 0 1 JFAF COc1ccc(CN([C@@H]2CC(F)(F)CCNC2=O)S(=O)(=O)c2ccc(Cl)s2)cn1 29129456 AVWQTLJCDZCQFC-GFCCVEGCSA-N 465.931 2.910 0 1 JFAF CCOC(=O)CNC(=O)c1sc2ncnc(N3CCN(c4ccccc4OC)CC3)c2c1C 34138967 JVULNMIENOZJIZ-UHFFFAOYSA-N 469.567 2.628 0 1 JFAF O=C(NCC(=O)N1CCN(c2ccncc2)CC1)c1nc2ccccc2n1Cc1ccccc1 40950132 PYWXAEINDPWOMN-UHFFFAOYSA-N 454.534 2.558 0 1 JFAF C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc4c(c3)NC(=O)C4)nc2n1 59258963 QXNJYGZAZPMCNN-HOTGVXAUSA-N 460.538 2.637 0 1 JFAF C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)CC1CC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O 95726184 AWIKMMQKIFDKSX-SIWTXCHWSA-N 450.601 2.747 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccncc2)Oc2ccc(NC(=O)C3CC3)cc2C1=O 95855053 QDSHHCHLIAQNJH-YTZAWJCFSA-N 466.582 2.782 0 1 JFAF O=C(C[C@@H]1C=C[C@@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](CO)O1)NCc1ccccn1 95906731 JNYNPEHTTOYABC-OTWHNJEPSA-N 464.444 2.613 0 1 JFAF CCN(CC)c1ccc2cc(-c3nc4sc(S(N)(=O)=O)nn4c3Br)c(=O)oc2c1 103179160 FKWNUQZWDLQXKQ-UHFFFAOYSA-N 498.384 2.820 0 1 JFAF CN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCCNC4=O)n2)cc1 203845925 ZCCPMPZLNMOIRQ-UHFFFAOYSA-N 463.563 2.852 0 1 JFAF CN(C)C(=O)CN(C)C(=O)[C@@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1 207259292 JKUJGQUZOGRFRN-GFCCVEGCSA-N 496.618 2.989 0 1 JFAF CCc1nc2onc(-c3ccc(OC)c(OC)c3)c2c(=O)n1-c1ccc(N2CCOCC2=O)cc1 299865306 TWOBYWJUBNWHAE-UHFFFAOYSA-N 476.489 2.984 0 1 JFAF CCOP(=O)(CC(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@H](CO)[C@H](C)CC)OCC 299884651 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N[C@H](CS[C@@](Cn1cncn1)(c1ccc(F)cc1)[C@@H](O)c1ccccc1Cl)C(=O)O 2356827317 HPPQENYNPCPJDE-HBFSDRIKSA-N 450.923 2.845 0 1 JFAF Cc1cc(C(C)C)[n+](-c2ccc(S(=O)(=O)Nc3nnc(S(N)(=O)=O)s3)cc2)c(C(C)C)c1 13560662 IOVFZDQUWQWZBK-UHFFFAOYSA-N 496.660 2.818 0 1 JFAF CN(C)C(=O)[C@@H](c1ccc(-c2cccc(-[n+]3ccccc3)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1 28473724 ISFAHDDDBBMNOC-HVCNVCAESA-N 461.561 2.700 0 1 JFAF CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]2CCN(CC)C2)cc1 40892102 AMISGKITNKHXTK-IRLDBZIGSA-N 468.554 2.512 0 1 JFAF O=C(O)CC[C@@H](NC(=O)c1ccc(CNc2ccc(/C=C3\SC(=O)NC3=O)cc2)cc1)C(=O)O 40934055 XZISQPLEZJNKDU-LVSMMTLPSA-N 483.502 2.670 0 1 JFAF Cn1c(=O)c2c(nc3n(CCCN4CCN(c5ccccc5)CC4)c(-c4ccccc4)cn23)n(C)c1=O 45253989 GANDOFQJHIQVLA-UHFFFAOYSA-N 497.603 2.566 0 1 JFAF CS(=O)(=O)Nc1ccc(CCC(=O)NN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1 45387371 POQGXFBIGGEZEM-UHFFFAOYSA-N 456.307 2.625 0 1 JFAF O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(C3CCCCC3)CC2)C(=O)N1 72106997 VYBROWXFFJWNIK-UHFFFAOYSA-N 462.550 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2.763 0 1 JFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](/C=C/N(CC(=O)O)CC(=O)O)(C(F)(F)F)N1 587702581 DZNBCBZGAUXRQQ-STWKNLCMSA-N 469.229 2.865 0 1 JFAF COc1cc([C@@H]2N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)cc(I)c1OC(C)=O 963473714 SPBBAJNFDRJOCG-KSSFIOAISA-N 497.285 2.927 0 1 JFAF O=C(C[C@@H]1C[C@@H]2O[C@H](CNC(=O)Nc3cccc(Cl)c3)[C@@H](O)[C@H]2O1)NCc1ccc(F)cc1 2356288599 HVOYHMXFQKNZFW-XUJOWKJQSA-N 477.920 2.593 0 1 JFAF CC=C(C)C(=O)O[C@H](C)[C@](C)(O)C(=O)O[C@H](C)[C@@H](OC(C)=O)c1cc(OC)c2c(c1)OCO2 2356611158 MGXBHXWLMRDDSL-YMZAEZPUSA-N 466.483 2.609 0 1 JFAF CO[C@@H]1[C@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@](O)([C@@H](C)O)[C@@]5(C)CC[C@@H]43)C2)[C@@H]1O 2356615205 YYZQPDQBCGZPBO-XUYUMOKWSA-N 494.669 2.928 0 1 JFAF CC(C)C1=C2N=C3OC=CC=C[C@]34OC[C@H]3O[C@@]4(OC3(C)C)N2[C@H](Cc2ccccc2)C(=O)N1 2356631123 PZRCCRWGGJKTKC-ZANFTXAPSA-N 463.534 2.984 0 1 JFAF CC[C@H](C)c1nc2c(CCCNC(=N)N)nc(-c3c[nH]c4ccccc34)cn2c1OS(=O)(=O)O 2356806229 VPQYPSQTVRUBGP-ZDUSSCGKSA-N 485.570 2.988 0 1 JFAF 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27991528 QUQYDYPCWMHMQD-NQIIRXRSSA-N 475.998 2.610 0 1 JFAF CCSCC(=O)NCCc1ccc(S(=O)(=O)N2CCN(C3CCCCC3)C2=N)cc1 28016897 AHXGKQQHCPAHLW-UHFFFAOYSA-N 452.646 2.672 0 1 JFAF Cc1cn(CC(=O)c2ccc(-c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cn2)cn1 28711456 CKVMUGZRWPZHCY-SFHVURJKSA-N 461.457 2.892 0 1 JFAF COc1ccc(Nc2ncc(OC)c(Nc3ccccc3C(N)=O)n2)cc1N1CCN(C)CC1 45322663 WFESBHKOUXYDFN-UHFFFAOYSA-N 463.542 2.832 0 1 JFAF Cc1ccccc1S(=O)(=O)N[C@H]1CC[C@@H](CCn2cc(-c3ccc(F)cc3)nn2)O[C@H]1CO 95676513 KDMIEVSCRLGCNO-ONTIZHBOSA-N 474.558 2.670 0 1 JFAF CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(C(=O)c2ccncc2)C[C@@H]1C 95689893 WMTZQZROEPTADL-QQMNAOGKSA-N 468.554 2.686 0 1 JFAF CCC(=O)N(C)C[C@@H]1Oc2ncc(-c3ccc(C(=O)N(C)C)cc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95716952 HAXPRHJBDVNMKJ-PNCHPQGNSA-N 496.608 2.539 0 1 JFAF CN1[C@@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NCc1cc(F)cc(F)c1 95884591 MBUIMBFODARIMW-IQFVJIFQSA-N 469.532 2.994 0 1 JFAF CN1CCN(C(=O)C[C@@H]2C[C@@H]3c4cc(NC(=O)Nc5ccc(F)cc5)ccc4O[C@@H]3[C@@H](CO)O2)CC1 95900289 PSOSBQVEQWFUAG-VUHNXCBZSA-N 498.555 2.628 0 1 JFAF CCNC(=O)c1nnn(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCN(C)CC2)cc1 169311429 PMFMGZJFZPEYMR-UHFFFAOYSA-N 478.597 2.966 0 1 JFAF COc1ccc(CNc2nc(N(C)CCO)ncc2C(=O)NCc2ccccn2)cc1Cl 299838393 QIXUGHCZIHZNMG-UHFFFAOYSA-N 456.934 2.504 0 1 JFAF O=S(=O)(NCc1nc2c(Br)cnc(Cl)c2[nH]1)c1ccc2c(c1)OCCO2 586941295 JIFLWPFOQHOPIV-UHFFFAOYSA-N 459.709 2.624 0 1 JFAF CCOC(=O)C1=C[C@H]([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)C(=O)N(C)C1=N 587760757 QKXBCGGJKQRBLC-WWHJXGCHSA-N 452.324 2.893 0 1 JFAF CN(C)CCN1CCN(c2nc(-c3ccccn3)nc3c2CN(Cc2ccsc2)CC3)CC1 653803631 CJBXDWSNSYTYRP-UHFFFAOYSA-N 463.655 2.842 0 1 JFAF CS(=O)(=O)c1ccc([C@H]2N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)c(N2CCOCC2)c1 962776041 ZYYJBSFLEUCFFR-ICSRJNTNSA-N 468.497 2.662 0 1 JFAF Cc1cn(C[C@H](O)[C@H](O)COC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O 27428283 SBQQMCWYBSPWES-LOSJGSFVSA-N 472.541 2.576 0 1 JFAF CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3csnn3)cc2)cc1)C(=O)O 28457553 WOYRNWQVZJJWTK-SFHVURJKSA-N 460.537 2.845 0 1 JFAF CC(C)C[C@H](C(=O)N[C@@H](C(=O)O)C(C)C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 35805794 VJVAHPQSCCPZMJ-RRQZXNHTSA-N 468.554 2.844 0 1 JFAF biogenic CCCCC(=O)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(=O)N[C@H](CC)COC)C1 82201209 YJAIKJVKFBCXQZ-QGZVFWFLSA-N 471.602 2.608 0 1 JFAF CCCC[C@@H](CC)C(=O)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(=O)N2CCOCC2)C1 82201271 UPLSSTCCKGMVLO-GOSISDBHSA-N 497.640 2.952 0 1 JFAF C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)c1ccc3c(c1)OCO3)O2 95703602 ZYIHGPSRKRIAIN-VBBOFYMUSA-N 481.549 2.836 0 1 JFAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1nccs1)CC31CN(C(=O)C2CCOCC2)C1 95793806 OGFCZFRUNBHWHU-HXUWFJFHSA-N 482.606 2.689 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@H](C)N(C(C)=O)C[C@H]1C 95793961 VHXIKEBEOPYZOP-BIENJYKASA-N 473.492 2.930 0 1 JFAF Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CCn3cc(-c4ccccc4F)nn3)O[C@@H]2CO)cc1 95907696 UQNSPHZOCFKNMB-FRGLQRNOSA-N 474.558 2.670 0 1 JFAF COc1cc2c(cc1OC)[C@@H](NC(=O)CN1CCN(Cc3ccccc3F)CC1)c1cn[nH]c1-2 103300472 ISTQHNSXKXBNBW-XMMPIXPASA-N 465.529 2.570 0 1 JFAF NC(=O)n1cc(NC(=O)N2C[C@@H](N)C[C@H]2C(=O)N[C@@H]2CCc3ccc(Cl)cc32)c2ccccc21 143972858 MUCRXOISWLBJIX-KLHJMIIUSA-N 480.956 2.959 0 1 JFAF Cc1ccc(-n2nc(C3CCN(S(C)(=O)=O)CC3)cc2NC(=O)c2cnn3cccnc23)c(F)c1 204767052 SZQJFZVYWFCZNH-UHFFFAOYSA-N 497.556 2.754 0 1 JFAF Oc1nc(O)c(I)c(-c2nc3ccc(Br)c(F)c3[nH]2)n1 587182166 MHXCZOZLGKKSBB-UHFFFAOYSA-N 450.993 2.937 0 1 JFAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(C5=C(N)C(C)(C)OC5=O)[nH]c4c3)cc2)CC1 587255746 VZFSEAOXMZJNCH-UHFFFAOYSA-N 474.565 2.568 0 1 JFAF CN(C)CCN1CCN(c2nc(-c3ccccn3)nc3c2CN(Cc2ccccc2)CC3)CC1 653794469 AICNLTQSPMIGKN-UHFFFAOYSA-N 457.626 2.781 0 1 JFAF CS(=O)(=O)N1CCc2[nH]nc(C(=O)N3CCC(c4cc(F)ccc4C(F)(F)F)CC3)c2C1 1772582976 ULZQGRBUAQDIBD-UHFFFAOYSA-N 474.480 2.905 0 1 JFAF Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)OCCO)cc3)n(C)c2c1 1857576244 RBGBTPFQYGLCGP-OAHLLOKOSA-N 492.981 2.940 0 1 JFAF CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)O)c(O)c2)o1)[C@@H](CC)N(O)C=O 1857583373 JMQZZHCYNNLNPF-SJLPKXTDSA-N 489.525 2.977 0 1 JFAF NC(=O)c1cccc2c(=NCc3c(F)cccc3C(F)(F)F)[nH]c(=NCc3cc[nH]n3)[nH]c12 1857641611 NSTKLYAOBSRRSN-UHFFFAOYSA-N 459.407 2.678 0 1 JFAF CC=C(C)C(=O)O[C@H]1Cc2c(c(Cc3cc[nH]c(=N)c3)c3oc(CO)cc(=O)c3c2O)OC1(C)C 2356305052 MYOGVGNEJLPKIM-IBGZPJMESA-N 480.517 2.981 0 1 JFAF C[C@]12CCCc3coc(c31)C(=O)c1cc3c(OS(=O)(=O)O)ccc(OS(=O)(=O)O)c3cc12 2356573407 MHXLRKPIVSUXMO-HXUWFJFHSA-N 480.472 2.983 0 1 JFAF CC(C)Nc1nc(Cl)c(-c2cccc(N)c2)n(CC(=O)NCc2ccc(C(=N)N)cc2)c1=O 13527015 NKXRKUXJGXWCQC-UHFFFAOYSA-N 467.961 2.567 0 1 JFAF COc1ccc2c(c1)CCN1C(=O)[C@H]3CCC[C@@H]([C@@H]21)N3S(=O)(=O)Nc1ccc(F)c(F)c1 13681448 LEYPVJALVRIIQN-PWRODBHTSA-N 463.506 2.993 0 1 JFAF CC[C@H]1CCCCN1CCNC(=O)c1ccc2c(=O)n(Cc3ccc(F)cc3)c(=O)[nH]c2c1 28639894 SGQUHSDPVZWISJ-FQEVSTJZSA-N 452.530 2.872 0 1 JFAF COCC(=O)Nc1nc2c(s1)C[C@H]1[C@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)NC1CCCCC1 43553553 NUXHEXSYKWHVGD-DORZFYORSA-N 493.670 2.983 0 1 JFAF biogenic COc1ccc2cc(CC/C(C)=N/OCCOC(=O)C[C@H](NC(=S)[C@H](C)N)C(=O)O)ccc2c1 59205746 KXXSTMAOMWKRCD-WBVOZYBSSA-N 489.594 2.824 0 1 JFAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccncc3)cnc2O[C@@H]1CN(C)C(=O)C1CCC1 95701380 OGTSJSSKCCFVDH-GSHUGGBRSA-N 452.555 2.622 0 1 JFAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@@H]1CN(C)C(=O)CC1CC1 95711286 PYDXFEAQXKGGQJ-YZZKKUAISA-N 487.622 2.776 0 1 JFAF Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C)O3)cc1 95850717 MORJAVSIEMSAIZ-IUKKYPGJSA-N 475.611 2.578 0 1 JFAF CN1[C@H](C(=O)NCc2ccc(F)cc2)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]21 95879877 SHPVUUSYRVLQRE-JVODISISSA-N 465.500 2.703 0 1 JFAF O=C(NCC(=O)N1CC[C@H](N[C@H]2CC[C@@](O)(c3cccnc3)CC2)C1)c1cccc(C(F)(F)F)c1 101506823 YWLVUIVTERCAAP-AWRGLXIESA-N 490.526 2.851 0 1 JFAF CN(C)C[C@@H](O)C(=O)N(CCN1[C@H]2CC[C@@H]1C[C@H](c1cccc(C(N)=O)c1)C2)CC1CCCCC1 117293461 QDIKFNSSARGIHB-XDZVQPMWSA-N 484.685 2.827 0 1 JFAF C[C@@H]1O[C@H](C)CN2c3c(cc4c(-c5ccccc5F)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 142680291 JDBFQWHOEJRPES-QZXWKGOOSA-N 482.443 2.664 0 1 JFAF CC(=O)c1nn(CC(=O)N2C[C@@H]3C[C@@H]3[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cnc(C)cc12 143912168 GKAPPPSSQFXCPL-KXNSMUHISA-N 483.931 2.898 0 1 JFAF CN[C@@H](C)C(=O)N[C@H]1COc2c(cccc2C(F)(F)F)N(Cc2noc3ccccc23)C1=O 144013750 SXPQQRPNTHDMSC-LRDDRELGSA-N 462.428 2.865 0 1 JFAF O=C(O)CNC(=O)C1=C(O)CCN(Cc2ccc(Oc3cccc(C(F)(F)F)c3)nc2)C1=O 208176878 DYVNTYLDUVESDH-UHFFFAOYSA-N 465.384 2.638 0 1 JFAF CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1[C@H](C)CC 299877349 HCDPKBMYSZZKTA-HBGVWJBISA-N 479.021 2.766 0 1 JFAF O=S(=O)(O)c1ccc2nc(CCNS(=O)(=O)c3c(Cl)cccc3Cl)[nH]c2c1 586941909 DGOPLPYZLDVPHD-UHFFFAOYSA-N 450.325 2.637 0 1 JFAF CN1CCN(c2ccc(S(=O)(=O)Oc3cccc(I)c3)cc2)C1=O 1772627392 LUCLWAZAZUBYNM-UHFFFAOYSA-N 458.277 2.931 0 1 JFAF COc1ncc(N2CCc3ncnc(Nc4cccc(C(=O)N5CCOCC5)c4)c3C2)cc1C 1857588612 BSZVBDVYAHMVIF-UHFFFAOYSA-N 460.538 2.967 0 1 JFAF CC(=CC[C@@]1(c2cc(O)ccc2N(C)C)CCN(C)C1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 2356746669 KRTLERWWEWNUDD-CUNXSJBXSA-N 479.577 2.707 0 1 JFAF CC(=O)OC[C@]1(C)C(=O)C[C@]2(C)[C@@H]1CC[C@]1(COC(C)=O)C3=C(CC[C@@H]21)C(=O)O[C@@H]3OC(C)=O 2356788821 CNCHUYBOFUMRQB-UNXYGKSISA-N 476.522 2.647 0 1 JFAF COc1ccc(-c2cc([C@@H]3CN4CC[C@H]3C[C@H]4CNC(=O)CCC(=O)O)nc(C)n2)cc1OC 2356856876 SEGVHLPFDONVCQ-YTQUADARSA-N 468.554 2.628 0 1 JFAF COc1ccc(NC(=O)N[C@@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5ccc(N(C)C)cc5)n4)CO[C@H]23)cc1 2356874315 YUVSKEUGGYIIQY-OLKYXYMISA-N 490.564 2.987 0 1 JFAF COCCCN1C(=O)[C@@H](CC(=O)NCCCCc2ccccc2)CC(C(=O)N2CCOCC2)=C1C 61921925 MEFZWOLIPJCILB-HSZRJFAPSA-N 485.625 2.533 0 3 JFAF N=C(N)c1ccc(CNC(=O)Cn2c(-c3cccc(N)c3)c(Cl)nc(NC3CCC3)c2=O)cc1F 1549766 ZQXGBCBLFLYMJM-UHFFFAOYSA-N 497.962 2.850 0 1 JFAF N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 6005305 CZSVFBDFDHGDNF-RMTZWNOUSA-N 498.583 2.782 0 1 JFAF C[C@]12CC[C@H](OC(=O)CCC(=O)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 12296185 DCFUKJVLJQIHDB-OTBIURRESA-N 490.593 2.991 0 1 JFAF biogenic N[C@H](Cc1nc2cc(Br)ccc2n1CP(=O)(O)O)C(=O)OCc1ccccc1 13862701 XYBRGGGMLHQIKV-CQSZACIVSA-N 468.244 2.547 0 1 JFAF CN1CCN(CCCNC(=O)c2ccc3c(=O)n(Cc4ccc(Cl)cc4)c(S)nc3c2)CC1 20644033 LOTZHCVUJXJWLC-UHFFFAOYSA-N 486.041 2.754 0 1 JFAF CCOC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)N 27860774 IGFXCPQYHVGDRF-PKTZIBPZSA-N 478.593 2.565 0 1 JFAF C[C@@H](C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21)C(=O)N[C@@H](CO)c1ccccc1 28824891 MTPJBVCVEZMXMP-UWSIMGETSA-N 457.530 2.973 0 1 JFAF COc1cc(Cc2nnc(S)n2-c2ccccc2)c(S(=O)(=O)N2CCCC2)cc1OC 29132345 LOSDIIIGCYZZFW-UHFFFAOYSA-N 460.581 2.949 0 1 JFAF CC1CCC(NC(=O)NS(=O)(=O)c2ccc(CCNS(=O)(=O)c3ccccc3)cc2)CC1 40950444 BXKVRVBLONITHD-UHFFFAOYSA-N 479.624 2.774 0 1 JFAF CN[C@H](C)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)NC(c1ccccc1)c1ccccc1)C(C)C 59064092 SOWOWEPRDWOROA-PTUXOGIPSA-N 464.610 2.632 0 1 JFAF COc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCN(C)C)c(C)c1C 71340822 VYTGZTHGKWQSCL-NRFANRHFSA-N 461.628 2.578 0 1 JFAF Cc1cc(C)c2c(c1)C(=O)N([C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)CC(=O)N2 82165628 JIYWRZXMSOJMRZ-YKSBVNFPSA-N 492.620 2.709 0 1 JFAF C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)NC(C)C)[C@H](C)CN([C@@H](C)CO)S2(=O)=O 95717007 BIZYJLXTKQWSPK-GJRUGPNGSA-N 453.605 2.538 0 1 JFAF O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@@H]2[C@@H](CO)O1)NC1CCCC1 95796818 QEQQWISGTUXKAY-YWWGLXIYSA-N 451.523 2.777 0 1 JFAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2cc(F)cc(F)c2)O1)Nc1nccs1 95887914 HLMLEGKKEQKEEG-MKXGPGLRSA-N 453.511 2.559 0 1 JFAF O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1ccc(N(CCO)CCO)nc1 96170156 RVJQZKKEANLZAL-UHFFFAOYSA-N 492.963 2.760 0 1 JFAF COc1ncc(-c2ccc3nc(NC(C)=O)nn3c2)cc1NS(=O)(=O)c1ccc(C)cc1 96921873 SWNBKCKYZFXETO-UHFFFAOYSA-N 452.496 2.868 0 1 JFAF COC1(O[C@@H]2[C@H]3OC(C)(C)O[C@@H]3[C@@H](OC(=O)c3ccccc3)[C@@H]3OC(C)(C)O[C@H]23)CCOCC1 100033832 CRGDRWWSGOQHFP-DGGDGUMWSA-N 478.538 2.804 0 1 JFAF Cc1cc(-c2n[nH]c3cc(NC(=O)NC[C@@H](c4ccccn4)N4CCOCC4)ncc23)ccn1 219768939 URMMELIWMIYWST-NRFANRHFSA-N 458.526 2.918 0 1 JFAF CC(C)[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)OCON[N+](=O)N2CCCC2)CC1 377845191 HULVEMIIVKFWJO-YPAWHYETSA-O 461.583 2.903 0 1 JFAF Cc1cc(Cc2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)ccc1Br 586977485 POKZZCKWYXKNHA-UHFFFAOYSA-N 457.372 2.975 0 1 JFAF CCS(=O)(=O)c1ccc2nc(Cn3c(=O)cc(C(F)(F)F)c4c(C)nn(C)c43)[nH]c2c1 587128622 NPQXIRZTSHWCKX-UHFFFAOYSA-N 453.446 2.780 0 1 JFAF Oc1nc(O)c(I)c(-c2nc3ccc(I)cc3[nH]2)n1 587182221 NCTQMHDRFVNTKP-UHFFFAOYSA-N 480.003 2.640 0 1 JFAF Cn1c(=O)c2cc([C@]3(C)Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)n(C)c2n(C)c1=O 587342697 PEUZIWXJPXFFTR-CPJSRVTESA-N 463.465 2.695 0 1 JFAF Cc1cc(-c2nnc(SCC(=O)n3ncc4ccc(Cl)cc4c3=O)n2C[C@@H]2CCCO2)nn1C 587654969 QPLZGHLCBJCTMA-INIZCTEOSA-N 499.984 2.962 0 1 JFAF C[C@@H](O)[C@@H](N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 653788954 INHDKUIENWRTPW-RADWXHQJSA-N 487.564 2.739 0 1 JFAF CC(C)(C)OC(=O)N1CC2(C1)C[C@]1(CO2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962660418 HIDNNUNRIOOPOL-LOSJGSFVSA-N 453.539 2.939 0 1 JFAF COC(=O)[C@]1(CC(=O)c2cccnc2)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962926806 VIGCFBRMGXUAJS-SQJMNOBHSA-N 462.458 2.820 0 1 JFAF COC(=O)C1(C(=O)OC)CN(C(=O)OC(C)(C)C)CC[C@@]12NCCc1cnc3c(OC)cccc3c12 963039355 VAMZCYJJXSIJGL-SANMLTNESA-N 499.564 2.558 0 1 JFAF C[C@H]1CCCCN1c1ccc(N2CCN(S(=O)(=O)c3ccc4ncccc4c3)CC2)nn1 1772630688 LINNPGZJDJYBQA-SFHVURJKSA-N 452.584 2.915 0 1 JFAF COc1cccc(C(=O)N2C[C@H]3COCCN3C3(C2)CN(C(=O)c2ccc(C(F)(F)F)cc2)C3)c1 2356288716 JMUPCTCFQGTUCT-FQEVSTJZSA-N 489.494 2.765 0 1 JFAF CNC[C@@H]1C=CN(C(=N)NC)C[C@]12[C@H]1CC[C@@H](C)[C@@]23C[C@@](O)(COC2CCCC2)C(C(=O)O)=C3C1 2356415645 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CC(C)(C(=O)NC1[C@H]2CC3C[C@@H]1CC(C(N)=O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 34643824 CLHMYBJIOZXCEX-UMJHLZRQSA-N 493.574 2.797 0 1 JFAF COc1ccccc1N1CCN([C@@H](C)CCN2C(=O)N[C@@H]3c4ccccc4N(C)[C@H]3C2=O)CC1 40974249 FDMDECVFGKSBKB-NTUVXCKYSA-N 463.582 2.707 0 1 JFAF CS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1 40975328 LZYCKSLPUOUELF-UHFFFAOYSA-N 497.539 2.908 0 1 JFAF CN1CC(=O)N2[C@H](Cc3c([nH]c4ccc(Br)cc34)[C@H]2c2ccc3c(c2)OCO3)C1=O 84603838 CFIZJZBEOACAAK-IIBYNOLFSA-N 468.307 2.974 0 1 JFAF COCC(=O)N1CC2(C1)CN(C(=O)Nc1ccccc1F)[C@H](CO)c1c2c2ccc(OC)cc2n1C 95662681 NVKVBUBBDFTHGU-OAQYLSRUSA-N 496.539 2.634 0 1 JFAF COc1ccc(NC(=O)Nc2ccc3c(c2)[C@@H]2C[C@H](CC(=O)N4CCOCC4)O[C@@H](CO)[C@@H]2O3)cc1 95899933 DTSBIWWAPJKANM-IQKBUIRBSA-N 497.548 2.583 0 1 JFAF CC(C)NC(=O)N[C@@H]1C=C[C@@H](CC(=O)NCc2ccc(Oc3ccccc3)cc2)O[C@H]1CO 95907437 DVYACQHCLSZIOC-ZRBLBEILSA-N 453.539 2.877 0 1 JFAF OCCN(Cc1ccccc1)C(=S)SC[C@](O)(Cn1cncn1)c1ccc(F)cc1F 103264720 HWJRJAQIJWEKHW-OAQYLSRUSA-N 464.563 2.957 0 1 JFAF CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 140165155 XQMCECBWDMQLIL-HXUWFJFHSA-N 485.413 2.913 0 1 JFAF CSc1ncccc1C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)NC[C@H](C)O 299886569 XJXUDGPBVKEKSC-FBBABVLZSA-N 457.596 2.533 0 1 JFAF CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4c(Cl)ccnc4[nH]3)cccc12 586933985 AIPQOVZEFMQPOX-OAHLLOKOSA-N 472.958 2.726 0 1 JFAF Cc1ccc2nc([C@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2n1 586936948 OXNFYHCLWQNJRZ-IBGZPJMESA-N 494.625 2.768 0 1 JFAF COC(=O)[C@H]1NS(=O)(=O)c2cc(Cl)sc2[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587529730 BLVRXIVWNSGSFA-XLIONFOSSA-N 467.952 2.975 0 1 JFAF Cc1cc(NC(=O)[C@@H]2N(C)S(=O)(=O)c3ccccc3[C@@]23NCCc2c3sc(C)c2C)no1 963019359 GQNTVVAFOMNGEF-SIKLNZKXSA-N 472.592 2.692 0 1 JFAF O=C(C[C@]1(C2CC2)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21)C(F)F 963731858 QCHLYGWQVGPCRM-ZYLNGJIFSA-N 472.488 2.548 0 1 JFAF Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccc(Br)cc4)nn3)[C@H]2O)cc1 1772609607 VXGOSWNXSUQLKA-IFLJBQAJSA-N 492.395 2.788 0 1 JFAF CC(C)C[C@H](OC(=O)[C@H](NC(=O)[C@H](C)OCc1ccccc1)C(C)C)C(=O)N[C@@H](C(=O)O)C(C)C 2356617580 JXKLQQQPACSHEI-VXSCBNMQSA-N 492.613 2.916 0 1 JFAF CC(=O)O[C@H]1C[C@H](O)[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](c5ccc(=O)oc5)CC[C@@]4(O)[C@@H]3CC[C@@]2(O)C1 2356631221 UVDOOTXXKWLRMZ-PKNGYNOISA-N 460.567 2.898 0 1 JFAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)c1ccncc1)CC31CCN(C(C)=O)CC1 95865300 HULWHIZAECZNOT-JOCHJYFZSA-N 462.550 2.651 0 3 JFAF Cn1cc([C@H](C(=O)NS(=O)(=O)c2ccccc2)c2ccc3c(c2)OCO3)c2ccc(C(N)=O)cc21 13436383 QYBAEPJHJXGPBW-HSZRJFAPSA-N 491.525 2.643 0 1 JFAF COC(=O)CN(CCCOc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(=N)N)c1 26847192 LRQOXQUTBAXVSM-UHFFFAOYSA-N 496.589 2.734 0 1 JFAF NS(=O)(=O)c1ccccc1-c1ccc(C(=O)NCCNC(=O)c2ccc(Cl)cc2)cc1 28367377 YLKKITNLIQQRQD-UHFFFAOYSA-N 457.939 2.814 0 1 JFAF COc1ccccc1N1CCN(CCN2C(=O)[C@H]3Sc4ccccc4[C@H]3N(C)C2=O)CC1 40424353 UULVUZIVDWPSAQ-YADHBBJMSA-N 452.580 2.927 0 1 JFAF COc1ccc(CNc2ncnc3c(CCO)c(OC)c(NS(=O)(=O)N(C)C)cc23)cc1Cl 45349283 GCBJQSZJMUMFEM-UHFFFAOYSA-N 495.989 2.666 0 1 JFAF CN[C@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)C(C)C 59064097 SOWOWEPRDWOROA-OIBXWCBGSA-N 464.610 2.632 0 1 JFAF O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3[C@H]4CC[C@@H]3COC4)n2)cc1)Nc1cccnc1 64541148 LRPUTZBETOGWIQ-OYRHEFFESA-N 488.552 2.782 0 1 JFAF CCCCCCOc1ccc(-c2nc(C(=O)N[C@@H](CSCNC(C)=O)C(N)=O)co2)cc1 82071085 PRVMBIWTNSAJAQ-IBGZPJMESA-N 462.572 2.711 0 1 JFAF CCOCCC(=O)Nc1c2n(c(=O)n(Cc3ccsc3)c1=O)C[C@H](Cc1ccccc1)N2 82205431 WVNAEGFUKLRTTL-SFHVURJKSA-N 454.552 2.522 0 1 JFAF CNC[C@@H]1Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95604819 YYANULOBHCTJTG-PZPWOCDFSA-N 482.002 2.580 0 1 JFAF O=S(=O)(N[C@@H]1CC[C@H](CCn2cc(-c3ccccc3F)nn2)O[C@@H]1CO)c1ccc(F)cc1 95798028 HMFLSLRCUWZUPW-BSLALVQMSA-N 478.521 2.500 0 1 JFAF C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)Cc1ccccc1C(F)(F)F 95818505 QZCZRKJJOTUXQW-SVMVAKDDSA-N 497.562 2.953 0 1 JFAF CCN1[C@@H]2c3ccc(-c4ccccc4F)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NCc1ccccc1 95879295 DKSDIVYSYPOTHT-MNPDLOSFSA-N 461.537 2.954 0 1 JFAF CNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4ccccc4F)cc3C(=O)N2C)O1 95891564 SXWGTBKABPHBON-JJXUHFIVSA-N 455.486 2.595 0 1 JFAF CCCNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4cscn4)cc3C(=O)N2C)O1 95892453 CNAOMAMVVWVAJK-BPAFIMBUSA-N 472.567 2.692 0 1 JFAF CO[C@@H](CN(C)Cc1nccs1)[C@@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(C)cc1 95899131 APKXKRHWPGHKNH-BJLQDIEVSA-N 455.646 2.606 0 1 JFAF O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccc2c(c1)OCO2 95900527 LBWAYGFZRYCTOK-GVVXZHHHSA-N 494.544 2.855 0 1 JFAF Cc1cnc(-c2cc(Oc3ccc(S(=O)(=O)N(C)C)cc3)cc(O[C@@H](C)CO)c2)[nH]c1=O 96273761 LMMPRCSJTPBGGP-HNNXBMFYSA-N 459.524 2.548 0 1 JFAF COc1ccc(COc2nc(N3C[C@H]4C[C@@H]4C3)ncc2C(=O)NCc2ncccn2)cc1Cl 144836932 ZNPNIDSHHUSEAF-HZPDHXFCSA-N 466.929 2.894 0 1 JFAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(-c4ccc(C(=O)NCC(F)(F)F)s4)nc23)N1 144846252 KJOFQWZYRQLTKD-XGICHPGQSA-N 491.455 2.505 0 1 JFAF CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NC[C@H](C)O 299887585 ZDFDVWFWMISOMW-KWBHFABWSA-N 482.577 2.790 0 1 JFAF COCCNC(=O)c1cccc(NC(=O)CCc2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)c1 587232130 UJIKVNBONQLXNG-UHFFFAOYSA-N 489.536 2.570 0 1 JFAF COc1cc(OC)c2c(c1)C(=O)N(C)C(=O)[C@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 587763438 ZCBVIXKLRSSVSE-CHNSCGDPSA-N 463.303 2.995 0 1 JFAF O=C(NCc1ccc([S@@](=O)C2CCN(CC(F)(F)F)CC2)cn1)c1ccc2nccn2c1 1772583202 TZJFXIFKFUJSFC-YTTGMZPUSA-N 465.501 2.794 0 1 JFAF c1cc(CN2CCCC2)cc(-c2nnnn2[C@H]2CO[C@H]3[C@H]2OC[C@H]3NCC2CCCCC2)c1 1772631000 BINNOGZXQCBITG-QPXUXIHVSA-N 452.603 2.813 0 1 JFAF C[C@H](OC(=O)c1cccnc1)[C@H]1CC[C@@]2(O)[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)[C@@H](O)[C@]12C 2356505283 YXVMXCMMJVQPPS-RMQQBKTFSA-N 473.610 2.703 0 1 JFAF COCc1cc(N2CCN(C(=O)OC(C)(C)C)C[C@H]2C)ccc1N1CCS(=O)(=O)CC1 199270421 CCRIYAAISUEUCR-QGZVFWFLSA-N 453.605 2.513 0 3 JFAF O=C(NC[C@@H]1COc2ccccc2O1)[C@@H]1[C@H]2C=C[C@@]3(CN(Cc4ccccc4Cl)C(=O)[C@H]13)O2 250093169 XPLPTUWDJQHVAP-CFLIESROSA-N 466.921 2.578 0 3 JFAF N=C(N)c1cccc(-c2noc(CO)c2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1 27758299 RNSWPSOIKQUFMX-UHFFFAOYSA-N 491.529 2.685 0 1 JFAF CCOC(=O)c1csc(C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)n1 28359086 OMYKHWRYCZIURY-INIZCTEOSA-N 461.540 2.960 0 1 JFAF N[C@@H](Cc1nc(-c2ccc(F)cn2)no1)C(=O)NC1=C(C(=O)O)C[C@@H](c2cccc(F)c2)CC1 49111660 SVSZUQREUVBVAY-GUYCJALGSA-N 469.448 2.702 0 1 JFAF CC(=O)O[C@]12C=C(C)[C@H]([C@@H]3C(=O)N(OCCCN4CCN(c5ccccc5)CC4)C(=O)[C@@H]31)[C@H](C)C2 58539325 TWMICGSNKYQXQR-YRKDGIAMSA-N 481.593 2.649 0 1 JFAF CCN(CCNC(=O)c1cn2cc(I)ccc2n1)CCOc1cccnc1F 71295357 QOIIIFBGLUAORX-UHFFFAOYSA-N 497.312 2.604 0 1 JFAF c1cc(-n2cnc(N3CCOCC3)n2)ccc1Nc1ncc2ccc(N3CCOCC3)cc2n1 71318993 WBZKMLDAAVSVJN-UHFFFAOYSA-N 458.526 2.627 0 1 JFAF CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)NC(C)C)C[C@H](C)[C@@H](OC)CN(C)C2=O 95688304 ZZBQIECMHJMKGQ-FVJLSDCUSA-N 462.591 2.959 0 1 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cncnc3)cnc2O[C@H]1CN(C)C(=O)c1ccccc1F 95703146 QKDPMQTZIUPYOF-QZMQVMSPSA-N 493.539 2.670 0 1 JFAF O=S(=O)(c1ccccc1F)N1CCCCN2[C@H](C1)[C@H](c1ccc(-c3cncnc3)cc1)[C@@H]2CO 95875126 VAWNBAXFQKIPFB-CUYJMHBOSA-N 482.581 2.896 0 1 JFAF O=C(NCC(=O)N1CC[C@H](N[C@H]2CC[C@@](O)(c3nccs3)CC2)C1)c1cccc(C(F)(F)F)c1 101506817 NVXSKJUJNSUVLL-NPPFBWRTSA-N 496.555 2.913 0 1 JFAF O=C1N(c2ccccc2)c2nc(CCN3CCOCC3)[nH]c(=O)c2[C@@H]2[C@@H](N3CCCC3)CCCCN12 103201446 AYTFNXFCJGMKAS-URXFXBBRSA-N 492.624 2.908 0 1 JFAF Cc1cnc(NC(=O)[C@H](COC2CCC2)Oc2ncnc3c2cnn3-c2ncccc2Cl)cn1 114685132 RQXZZPXLCKFPCI-KRWDZBQOSA-N 480.916 2.918 0 1 JFAF NC(=O)c1cccc([C@@H]2C[C@@H]3CC[C@H](C2)N3CCN(CCc2ccc(F)cc2)C(=O)CO)c1 117295818 IFQMVKCWOXEMFB-VILGAWFOSA-N 453.558 2.699 0 1 JFAF CC(C)OCCNC(=O)c1ccncc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1 169701730 SGVOFDLXBWQNFQ-UHFFFAOYSA-N 462.514 2.690 0 1 JFAF COc1ccc(CNc2nc(OCc3ccccn3)ncc2C(=O)NCCCO)cc1Cl 299831999 JNYMPKJGLZFBKS-UHFFFAOYSA-N 457.918 2.837 0 1 JFAF CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cc(F)c(F)cc4[nH]3)cccc12 586937269 SGIKRTHVGRYUKH-SFHVURJKSA-N 473.505 2.955 0 1 JFAF Cc1ccc2nc([C@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1 586937761 UAWROSNPVTYIIF-IBGZPJMESA-N 451.552 2.986 0 1 JFAF O=Cc1cc(Br)cc(-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)c1 586982906 RTEINJHVNHZRJF-UHFFFAOYSA-N 457.328 2.555 0 1 JFAF COc1ccc(N2N=C(C(=O)O)[C@]3(CC2=O)Oc2ccccc2C(=O)[C@@H]3C(=O)c2ccco2)cc1 587588502 QYUGQMXEWIXCSH-CJFMBICVSA-N 474.425 2.979 0 1 JFAF C[C@@H]1C[C@@H](C)CN(c2ccccc2CNC(=N)NC(=O)c2ccc(C[C@H](N)C(=O)O)cc2)C1 653850161 KHBXAOMQJPOSSQ-LZJOCLMNSA-N 451.571 2.578 0 1 JFAF C[C@@]1(O)C(=O)[C@H]([C@H]2C(=O)[C@@](C)(O)[C@](C)(O)c3[nH]c4ccccc4c32)c2c([nH]c3ccccc23)[C@@]1(C)O 653852822 KVFWPTXUTJYGRZ-UNTAGRLTSA-N 488.540 2.599 0 1 JFAF COC(=O)c1nnn(C[C@]2(c3cccs3)NCCc3cnc4c(OC)cccc4c32)c1C(=O)OC 963054262 HZNUEXRZEFPNPN-XMMPIXPASA-N 493.545 2.559 0 1 JFAF CN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)NCCNC4=O)c2)cc1 1857584615 XALKLJOXMDTAJC-UHFFFAOYSA-N 463.563 2.936 0 1 JFAF COc1ccc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@]4(C)[C@H](O)CC(=O)C(C)(C)[C@@]4(O)CC[C@@]2(C)O3)cc1 1857608288 LKHIHSHYTDXNHA-NEPFPANBSA-N 484.545 2.631 0 1 JFAF COc1ccc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@](C)(CC[C@]4(O)C(C)(C)C(=O)C[C@@H](O)[C@]42C)O3)cc1 2356444852 LKHIHSHYTDXNHA-LFOFZZIDSA-N 484.545 2.631 0 1 JFAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccccc3F)cnc2O[C@H]1CN(C)C(=O)C1CCOCC1 61922714 OVFNTHNHZTZUMD-XFAGBWLFSA-N 499.583 2.993 0 3 JFAF CC(=O)NCCNC(=O)C[C@@H]1c2nc(-c3ccccc3)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO 4222534 HJWDWUVWJPBFKA-NWVKHJTRSA-N 485.650 2.868 0 1 JFAF biogenic COc1ccc(CCCC(=O)N2C[C@@H](OCc3ccccc3)C[C@H]2C(=O)N[C@H](C)CO)cc1OC 4417526 URFNJJLIXHJVSN-OIBXWCBGSA-N 484.593 2.710 0 1 JFAF COCCNC(=O)CC[C@]12CC[C@](C)(O)C[C@H]1C(C)(C)C[C@@H]2NS(=O)(=O)c1ccc(F)cc1 12531637 SHROQNLJLAXGIN-TZYAJKAJSA-N 484.634 2.983 0 1 JFAF biogenic O=C(c1nc(CS(=O)(=O)c2ccc(Cl)cc2)no1)N1CCN(C2CCCCC2)CC1 21649382 UIBRELGHMMSYSP-UHFFFAOYSA-N 452.964 2.787 0 1 JFAF CN(CCCN1CCC2(CC1)OCc1ccccc12)C(=O)[C@@H](c1ccc(F)c(F)c1)n1cnnn1 40952628 KWXOIRHBFJEXMD-HSZRJFAPSA-N 482.535 2.911 0 1 JFAF CS(=O)(=O)c1ccc(-c2cnc(C[C@]3(O)CC[C@@H](O)[C@H](O)C3)nc2-c2ccc(F)cc2)cc1 43022873 MXMZTPRREUJMTC-LGVFNWMJSA-N 472.538 2.533 0 1 JFAF O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)c(F)c1)c1cc2cc(F)ccc2[nH]1 64437262 ZXKPXFGTJBBJGQ-UHFFFAOYSA-N 471.483 2.744 0 1 JFAF Cc1cnc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)c3cn(CCO)nc3c2)cn1 95560699 FAIDDEBXNVTRMU-UHFFFAOYSA-N 467.507 2.575 0 1 JFAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)C1CC1)[C@H](C)CO2 95679731 NHAXYKHVBGCYMC-GSHUGGBRSA-N 474.602 2.961 0 1 JFAF CCC(=O)N(C)C[C@@H]1Oc2cc(-c3ccccc3OC)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C 95709208 YOZXXSDCLYOUBN-IXFSTUDKSA-N 490.622 2.999 0 1 JFAF C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)CC1CC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O 95726176 AWIKMMQKIFDKSX-UENYPMNWSA-N 450.601 2.747 0 1 JFAF C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)CC1CC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O 95726182 AWIKMMQKIFDKSX-RXTVBCQOSA-N 450.601 2.747 0 1 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)Cc1ccccc1C(F)(F)F 95810225 ZTOSEQHRKGCZOZ-JBYIUTFZSA-N 497.562 2.953 0 1 JFAF COc1ccc(CN2C[C@H](O)COC[C@H]3O[C@@H](CC(=O)N4CCc5ccccc5C4)CC[C@@H]32)cc1 95885526 MWUVOMKQDMDDFC-XERFRFFQSA-N 480.605 2.780 0 1 JFAF O=C1[C@@H](NS(=O)(=O)c2ccc(-c3ccccn3)s2)CCN1Cc1cc2cc[nH]cc-2n1 101159674 BBKQHPXVBGECRI-KRWDZBQOSA-N 453.549 2.717 0 1 JFAF CC1CCC(CN(CCN2[C@H]3CC[C@@H]2C[C@H](c2cccc(C(N)=O)c2)C3)C(=O)[C@@H](O)CO)CC1 117290673 MQWBKCQFIXGNHJ-GJVKTGFYSA-N 471.642 2.504 0 1 JFAF NC(=O)n1cc(CC(=O)N2[C@H](C(=O)N[C@H](CO)c3cccc(Cl)c3F)C[C@H]3C[C@H]32)c2ccccc21 148097456 GWEUZZRZKZBCGQ-NDKINLCJSA-N 498.942 2.742 0 1 JFAF CC[C@@H]1C=C2C(=O)N(N)C(SCCCN3CCN(c4ccccc4OC)CC3)=N[C@H]2S1 169720995 FYTBYPLYBOBYRX-UZLBHIALSA-N 461.657 2.790 0 1 JFAF CC(C)C(=O)N[C@H](c1nnc(CNS(N)(=O)=O)o1)c1nc2ccc(-c3ccccc3)cc2s1 206771676 NQOPDMVRWMCFFD-GOSISDBHSA-N 486.579 2.501 0 1 JFAF CC(C)(C)[C@@H]1COC(=O)[C@H](Cc2ccc(F)cc2)CC=CC[C@@H](CC(=O)NCCO)C(=O)N1 254046501 RESWOXDYVZPVCP-ZJOUEHCJSA-N 462.562 2.523 0 1 JFAF COC(=O)C(=O)C[C@@]1(c2c(C)nn(C)c2C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587758127 PQYLRKBCWLCNAE-WVDJIFEKSA-N 452.324 2.849 0 1 JFAF NC(=O)C1CCN(CC(=O)N2N=C(c3cc4ccccc4oc3=O)C[C@@H]2c2ccccc2)CC1 653720228 BQPUAIXKKVCRGQ-JOCHJYFZSA-N 458.518 2.668 0 1 JFAF CCC/C=C/C[C@@H]1C[C@H](O)[C@@]2(O)[C@@H]3/C(C)=C/[C@H]4C=C[C@@H](O)[C@@H](O)[C@@H]4/C(C)=C/C=C\[C@@H]3C(=O)N12 1772629443 OBVPILCWKXNWBT-GQRQDEDNSA-N 455.595 2.616 0 1 JFAF O=S(=O)(c1ccc(-c2ccc3[nH]ccc(=NCCN4CCCC4)c3c2)cc1)N1CCOCC1 1857579322 TYYQDLJGUQTFLJ-UHFFFAOYSA-N 466.607 2.852 0 1 JFAF CC(C)CCNC(=O)[C@H](c1ccco1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21 4410736 ZREDUMIGCIMKFT-MBSDFSHPSA-N 453.543 2.936 0 3 JFAF CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1ccc(-c2csc(NC(=N)N)n2)cc1)C(=O)O 82061581 CIDUVZYMEDTEQC-IRXDYDNUSA-N 488.614 2.875 0 1 JFAF CCC(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccccc2)nn3CC(=O)NCc2ccco2)C1 82196413 FXTQMRPXGUTKKI-UHFFFAOYSA-N 459.506 2.596 0 1 JFAF COc1ccccc1S(=O)(=O)N[C@@H]1CC[C@@H](CCn2cc(C3CCCCC3)nn2)O[C@H]1CO 95677398 HBWIVVUPODMQBV-JQVVWYNYSA-N 478.615 2.612 0 1 JFAF O=C(NCC[C@@H]1CC[C@H](NC(=O)c2cccnc2)[C@@H](CO)O1)Nc1ccc(C(F)(F)F)cc1 95677894 JHFKDWZHMFMOKL-GBESFXJTSA-N 466.460 2.951 0 1 JFAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@H]1CN(C)C(=O)CC1CC1 95710050 SFQLUVCSWQVJOO-IXFSTUDKSA-N 487.622 2.776 0 1 JFAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1ccccn1)CC31CN(C(=O)c2ccccn2)C1 95868577 UPBWWULNPBGGAN-QHCPKHFHSA-N 469.545 2.910 0 1 JFAF CCOc1cc(C)c2nn(CC(=O)c3cc(OC(COC)COC)cc(C(C)(C)C)c3)c(=N)n2n1 115497620 QQMPBLZLFZOQDT-UHFFFAOYSA-N 485.585 2.938 0 1 JFAF NC(=O)c1cc(O[C@H]2CCNC2=O)nc(C2=CC[C@H](Oc3ccc(C(F)(F)F)cc3)CC2)n1 142357015 LBNWDFDPQURJAA-YOEHRIQHSA-N 462.428 2.877 0 1 JFAF CS(=O)(=O)c1ccc(-c2cnc3ccc(-c4cccc(C(=O)NS(=O)(=O)C5CC5)c4)nn23)cc1 169306663 CSPDOJNFYMJHHA-UHFFFAOYSA-N 496.570 2.689 0 1 JFAF CCO[C@H]1C[C@@H]2C[C@@H]([C@@]3(C)[C@H](C)C[C@@H](OC(C)=O)[C@]4(COC(C)=O)[C@@H]3CCC[C@]4(O)CO)O[C@@H]2O1 238754661 SNBKLZSUDKLRJT-BCGDXVJPSA-N 498.613 2.551 0 1 JFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc2)N1 587841576 RGBHFKOMRDJWIX-VOJFVSQTSA-N 491.404 2.937 0 1 JFAF CC(=O)OC12C[C@H]3C[C@@H](C1)CC(c1nc4ccc(S(=O)(=O)N5CCOCC5)cc4[nH]1)(C3)C2 587951462 VVPQTHFZWXYNNU-WDXRGRCHSA-N 459.568 2.737 0 1 JFAF Cc1c(C(=O)N2CCC3(CC2)C[C@H]3c2nnc(-c3ccccc3)o2)cnn1-c1nc(=O)c2cccn2[nH]1 1857602556 JIVYXXPAOLWMFX-IBGZPJMESA-N 496.531 2.977 0 1 JFAF COc1ccccc1N1CCN(C[C@H](O)CN2C(=O)N[C@@](C)(c3cccc4ccccc34)C2=O)CC1 1857650087 CBUWAEDOOAMJSO-KMRXNPHXSA-N 488.588 2.799 0 1 JFAF C[C@@H]1C[C@@]23C[C@@H]4C(C)(C)[C@@]5(C[C@@]4(CN2C1=O)N(C)C3=O)C(=O)Nc1c5ccc2c1C(=O)CC(C)(C)O2 2356323971 OCDHXMNIGVKHJP-WOCCEIPDSA-N 491.588 2.888 0 1 JFAF COCCN(C[C@@H]1CCCN2CCCC[C@@H]12)C(=O)[C@@H]1CC(=O)N(c2ccc(OC)cc2OC)C1 2356545326 QOOGLEOCYAKGAI-VWPQPMDRSA-N 473.614 2.796 0 1 JFAF Cc1noc(C)c1S(=O)(=O)NC(=O)[C@]1(C)CCN1C(=O)Cc1ccc(-c2ccccc2)cc1 61904599 RWXGRHIQCXUOOD-DEOSSOPVSA-N 467.547 2.997 0 3 JFAF C[C@@H](CN1CCN(C[C@H](c2ccc(F)cc2)N2CCN(C)CC2)CC1)C(=O)c1ccc(O)cc1 726326 SSBUZJIVVXJQMN-HFZDXXHNSA-N 468.617 2.956 0 1 JFAF O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=S)Nc3ccc(Cl)cc3)CN21)NCc1ccccc1 15707832 GTBWJYUHLOPMQZ-HBMCJLEFSA-N 486.041 2.664 0 1 JFAF biogenic O=C1[C@@H](Cc2ccccc2)N(Cc2ccccc2)S(=O)(=O)N1CS(=O)(=O)c1ccccc1 26275695 WLYJMSZDBZGKQS-JOCHJYFZSA-N 470.572 2.618 0 1 JFAF CCC1(CC)C(=O)N([C@@H]2OC(=O)N(Cc3ccccc3)C2=O)[C@@H]1S(=O)(=O)c1ccccc1 28469255 OWWLGACMVPSQJF-TZIWHRDSSA-N 456.520 2.940 0 1 JFAF CC(C)(C)NC(=O)[C@H]1CCCN1C(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 28760627 JAUURQLEIQJAEJ-FCHUYYIVSA-N 479.577 2.999 0 1 JFAF CC[C@@]1(OC(=O)Cn2ccnc2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 40865694 DCVRJOSFUUOTGY-VWLOTQADSA-N 456.458 2.527 0 1 JFAF CNCC1(c2ccc(N3CC[C@H]4C(S(C)(=O)=O)=NN(c5ccc(OC)cc5)[C@@H]4C3=O)cc2)CC1 40895581 QEGUWDCBAMUNMT-YADHBBJMSA-N 482.606 2.546 0 1 JFAF O=C(c1ccc2c(c1)cc(C(=O)N1CCOCC1)n2CC(F)(F)F)N1CCN(C2CCC2)CC1 40975346 JYHISTRLDOWQMN-UHFFFAOYSA-N 478.515 2.986 0 1 JFAF COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)Cc3ccccc3OC)C2)c1 82213804 WLOGIXIKOLHGAZ-ZKMPZPQNSA-N 498.620 2.956 0 1 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@@H]1CN(C)S(C)(=O)=O 95678822 UZINPKAPIFGTKL-PMAPCBKXSA-N 460.596 2.603 0 1 JFAF CCNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Cc4cccs4)cc3C(=O)N2C)O1 95888301 KLQPYBDIZGKGTI-PBEJRMEISA-N 471.579 2.836 0 1 JFAF COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCSCC4)nc3n2)cc1C(N)=O 113729719 UJPMFCAOZIBNRL-HNNXBMFYSA-N 480.594 2.578 0 1 JFAF Cc1cc(N2C[C@H]3CCN(C(=O)c4ccc(F)cc4-n4nccn4)C[C@H]32)nc(C(F)(F)F)n1 145611669 FUVWHKNIXNMRLW-CXAGYDPISA-N 461.423 2.875 0 1 JFAF Cn1cc(-c2nc(C(=O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@@H](F)CO3)cs2)c(C2CC2)n1 216887343 DRGYGYVAHXPOPD-VBQJREDUSA-N 459.551 2.924 0 1 JFAF CCCc1nn(C)c2c(O)nc(-c3cc(S(=O)(=O)NCCCCCCO)ccc3OCC)nc12 299865562 NWAWSQQMTQQBGL-UHFFFAOYSA-N 491.614 2.918 0 1 JFAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2[nH]c([C@@H](O)C3CCOCC3)nc12 586913452 LHRVGNJMSSDLFT-IBGZPJMESA-N 474.500 2.994 0 1 JFAF CN(C)c1cccc2c(S(=O)(=O)NCc3nc4cccc(S(=O)(=O)N(C)C)c4[nH]3)cccc12 586942976 SWRFQZIZYWTZGT-UHFFFAOYSA-N 487.607 2.511 0 1 JFAF CCCCC[C@H](C)CCCCCCCCCCOC[C@H](O)CO[C@@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O 621430913 LEUWAUVLSUAMFL-LZDBJXDNSA-N 462.668 2.934 0 1 JFAF COc1ccnc(Cl)c1[C@H]1c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1 963687070 NIBMFMYSFSUVAB-CNNODRBYSA-N 481.936 2.947 0 1 JFAF O=C(NCc1ccc(S(=O)(=O)C2CCN(CC(F)(F)F)CC2)cn1)N1Cc2ccncc2C1 1772574810 YVZPNLVAKTWCEN-UHFFFAOYSA-N 483.516 2.502 0 1 JFAF Cn1c(=O)c2c(nc3n2CCN(Cc2csc(-c4ccc(C(F)(F)F)cc4)n2)C3)n(C)c1=O 1857593152 ZQRIIWBOYPCWHS-UHFFFAOYSA-N 476.484 2.592 0 1 JFAF CCCS(=O)(=O)N1CCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3n2)CC1 1857611955 JINCHHVJGXLMNJ-UHFFFAOYSA-N 479.990 2.929 0 1 JFAF CCNC(=O)N1CCc2cc3c(c(OC)c2[C@@H]1[C@H]1OC(=O)c2c1ccc(OC)c2OC)OCO3 1857763516 GEVKWPKHRCPDDL-MOPGFXCFSA-N 470.478 2.982 0 1 JFAF CC(=O)O[C@H](CCc1ccc(O)c(OC2CCNCC2)c1)C[C@H](O)CCCCCNC[C@H](C)O 2356465433 SMLNWPORSUWYSR-BPUDTRNYSA-N 480.646 2.669 0 1 JFAF CC(=O)OC[C@]1(C)C(=O)C[C@]2(C)[C@@H]1CC[C@]1(COC(C)=O)C3=C(CC[C@H]21)C(=O)O[C@@H]3OC(C)=O 2356788820 CNCHUYBOFUMRQB-FDZKQTHASA-N 476.522 2.647 0 1 JFAF O=C1CCc2cc(S(=O)(=O)N[C@@H](Cc3ccccc3)C(=O)NC3CCCCC3)ccc2N1 6577234 UGXMRILAVDGNGZ-QFIPXVFZSA-N 455.580 2.910 0 3 JFAF aggregator COc1ccc([C@@H](C(=O)Nc2ccc(F)cc2)N2CCN(CC(=O)N3CCCC3)CC2)cc1 199247415 MFAMCZQOBFOTPV-DEOSSOPVSA-N 454.546 2.754 0 3 JFAF C[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1 787104 VFYSOKCGJFGLSV-HRAATJIYSA-N 477.005 2.520 0 1 JFAF COc1ccccc1N1CCN(CCNc2c(C(C)=O)c(-c3ccccc3)nn(C)c2=O)CC1 13863377 LVCOTAHRPAKKNR-UHFFFAOYSA-N 461.566 2.893 0 1 JFAF CC(=O)N[C@H](CC(C)C)C(=O)N1CCC[C@H]1[P@](=O)(O)C[C@@H](Cc1ccccc1)C(=O)O 14976184 DGMLSHVZZKUDPN-VAMGGRTRSA-N 452.488 2.700 0 1 JFAF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@H](C)C(=O)NCc2ccccc2OC)C(=O)[C@]31C 15955566 QXZBWKNTBOEWLH-WZQKQDCOSA-N 476.533 2.926 0 1 JFAF biogenic O=C(O)CSCC(=O)N1CC[C@@H]2[C@@H]1C(=O)N(c1cccc(F)c1)C(=O)N2Cc1cccs1 25229344 TZAUYAWCZRURCR-VQIMIIECSA-N 477.539 2.643 0 1 JFAF biogenic CC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCc1ccc(O)cc1 27331829 LAMTYMVWEHUWRZ-DHIUTWEWSA-N 497.592 2.856 0 1 JFAF CCCn1c(=O)c2[nH]c(-c3cnn(Cc4noc(-c5ccccc5)n4)c3)nc2n(CCC)c1=O 28564191 FUKUTZINQOQZRW-UHFFFAOYSA-N 460.498 2.668 0 1 JFAF CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NC[C@@H](C)O 82220935 ZDFDVWFWMISOMW-LVSRXZDGSA-N 482.577 2.790 0 1 JFAF Cc1cccc2c1NC(=O)[C@H](CC(C)C)N([C@H](CC(C)C)C(=O)NCCN1CCOCC1)C2=O 82235936 CAISPRJITREKTD-YADHBBJMSA-N 472.630 2.667 0 1 JFAF COc1c(O)cc(C(=O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2cc(O)c(OC)c(O)c2)cc1O 84428482 HFWSXNDMKGHKRD-NHCUHLMSSA-N 486.429 2.839 0 1 JFAF endogenous,in-man C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O[C@H]1CN(C)C 95855617 GIZPVWJMVHFQJV-DMPWYTOCSA-N 496.029 2.923 0 1 JFAF O=C(C[C@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccncc1 95901916 CSQKNNUUWCECGY-RIPRBREISA-N 480.565 2.847 0 1 JFAF COC1(O[C@H]2[C@H]3OC(C)(C)O[C@H]3[C@H](OC(=O)c3ccccc3)[C@@H]3OC(C)(C)O[C@@H]23)CCOCC1 100033830 CRGDRWWSGOQHFP-ZWJSTQBLSA-N 478.538 2.804 0 1 JFAF CCN(CC)CCCn1c(=O)/c(=C\c2ccc(O)cc2)s/c1=C1\C(=O)Nc2ccc(C)cc21 101747638 LMALWFHFYIIKLC-QOMAXXMTSA-N 463.603 2.636 0 1 JFAF Cc1nn(C2CCCCC2)c2sc(C(=O)NC3CCN(S(=O)(=O)N(C)C)CC3)cc12 114710251 RLGHQALEETZWMS-UHFFFAOYSA-N 453.634 2.912 0 1 JFAF C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc(C(=O)N(C)C)cc3)nc2n1 169196480 DMOJWHSQRSDWPB-ROUUACIJSA-N 476.581 2.844 0 1 JFAF COc1cccc(Cn2cc(C(=O)NCCCCN3CCc4cc(OC)c(OC)cc4C3)nn2)c1 169341129 WSZZSUDEANZSAK-UHFFFAOYSA-N 479.581 2.921 0 1 JFAF COc1ccc(-c2ocnc2C(=O)Nc2cnn(CCNc3nc(OC)cc(OC)n3)c2)cc1 201574443 AGTYLUDFLBJZNF-UHFFFAOYSA-N 465.470 2.718 0 1 JFAF C[C@@H](Nc1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1)c1ccc(Br)cc1 205027026 WRCZKPXIMWFIMW-IIBSKXHVSA-N 483.330 2.815 0 1 JFAF CNc1nc(-c2nc3ccc(N4CCOCC4)cc3n2Cc2cccnc2)cn2c(C)nnc12 209332412 UUCXBSUBBNYHGE-UHFFFAOYSA-N 455.526 2.771 0 1 JFAF C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@@]4(C)[C@H]3C[C@H](O)[C@]12C 299849973 IODPCNQANMEYRI-VTHOVLKLSA-N 465.631 2.565 0 1 JFAF COc1ccc2nc(-c3cc(S(=O)(=O)NCCCN4CCCC4=O)ccc3Cl)[nH]c2n1 586944443 QXUQXFUPMGCNJD-UHFFFAOYSA-N 463.947 2.578 0 1 JFAF CCOC(=O)[C@@]1([C@@H]2CCOC2=O)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963421006 XOGLRJCPDVMDJG-ZTEVPRNISA-N 476.485 2.641 0 1 JFAF CC(C)C[C@@H](N)[C@]1(C(F)(F)F)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1 963666973 MLRIPVJFTJCCAC-JCUDRXCFSA-N 493.526 2.931 0 1 JFAF NS(=O)(=O)c1cc(Br)c(NC(=S)NC(=O)c2ccccc2)c(Br)c1 1772638801 NDKOLPRDQQUJPD-UHFFFAOYSA-N 493.202 2.986 0 1 JFAF Cn1nncc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3cccc(F)c3)c(F)c2)c1 1772647479 NAZFMAMSYQAAOR-HXUWFJFHSA-N 450.449 2.868 0 1 JFAF CCOC(=O)c1ccc(NC(=O)c2nnc(C(=O)Nc3ccc(OCC(=O)O)cc3)s2)cc1 1857647565 NXHMGNZPAPCSEW-UHFFFAOYSA-N 470.463 2.683 0 1 JFAF CC(=O)Nc1ccc(S(=O)(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)NCCN(C)C)C[C@@H]2C(C)C)cc1 2356302433 VHQKHOSAVBDUEO-AWRGLXIESA-N 492.686 2.846 0 1 JFAF CC[C@H](C)[C@H](NC)C(=O)N[C@@H]1C(=O)N[C@H]([C@H](C)CC)C(=O)NC=Cc2ccc(cc2)O[C@H]1C(C)C 2356781674 JBENRVVYMWZSLC-BCDIFJJDSA-N 486.657 2.840 0 1 JFAF CC=C(C)C(=O)O[C@@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCC1=CN[C@@H](N)C=C1 2356846738 OQGXHPKLRYEESC-DRLORSAXSA-N 482.533 2.671 0 1 JFAF CN1[C@H]2CCN(Cc3ccc(F)cc3)[C@H]2C(=O)NC[C@H]1CCC(=O)N1CCc2ccccc21 2356863697 VHVLPSIMNNXDLU-NMVJMZGASA-N 450.558 2.568 0 1 JFAF CCOC(=O)[C@@]1(Cc2ccc3c(c2)C[C@H](O)C(C)(C)O3)OC(=O)C(O)=C1c1ccc(O)cc1 2356873405 YGNQCPMMANWUQE-DFBJGRDBSA-N 454.475 2.837 0 1 JFAF COC(=O)[C@@H]1C[C@@]2(Br)c3ccccc3N(S(=O)(=O)c3ccccc3)[C@H]2N1C(=O)OC 12477677 ZTPCZSYBHQHGBJ-ILZDJORESA-N 495.351 2.826 0 3 JFAF C[C@H]1COc2cc(Br)ccc2S(=O)(=O)N1Cc1cn(Cc2ccco2)nn1 96020682 JPYSZWDKGYVLQW-LBPRGKRZSA-N 453.318 2.654 0 3 JFAF O=C(NCCc1ccc(O)c(Br)c1)[C@@H](O)Cc1ccc(O)c(Br)c1 15268948 XDXWMGYLNXERJK-INIZCTEOSA-N 459.134 2.885 0 1 JFAF biogenic O=C1Nc2ccc(-c3ccc(Cl)cc3)cc2C(=O)N2CCN(C(=O)C3CCNCC3)C[C@@H]12 25209515 YEZZXICSGSCPNA-NRFANRHFSA-N 452.942 2.612 0 1 JFAF biogenic CCC(=O)N(c1ccccc1)C1(c2nc(C)cs2)CCN(CCn2nnn(CC)c2=O)CC1 26570510 QSDCTVXUNLPGMP-UHFFFAOYSA-N 469.615 2.659 0 1 JFAF CC(C)C[C@H](N[C@@H](O)[C@@H](CC(C)C)O[P@](=O)(O)CNC(=O)OCc1ccccc1)C(=O)O 40520240 NYQWUWBQUIFFJJ-OTWHNJEPSA-N 474.491 2.894 0 1 JFAF O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccncc1Cl 72105994 ONJTWDURXBBJFB-HJUABUFYSA-N 481.980 2.803 0 1 JFAF COCOC[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)c3cc(C(F)(F)F)nn3C)cc2)C1 84687572 CZEONUUGVJIHSE-CQSZACIVSA-N 490.504 2.712 0 1 JFAF CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC)c1cc(C)cnc1C 84724500 ZTZDBBLXAQRDRC-FDUHJNRSSA-N 462.594 2.642 0 1 JFAF COc1cccc(CC(=O)N[C@@H]2CC[C@]3(O)[C@@H]4Cc5ccc(O)c6c5[C@]3(CCN4CC3CC3)[C@@H]2O6)c1 89464995 NDMFIPAPAHHNRM-HBCIINAPSA-N 490.600 2.692 0 1 JFAF CCNC(=O)c1ccc(N2[C@H]3CC[C@@H]2CC(NC(=O)c2ccc(C(N)=O)c(NCC4CC4)c2)C3)nc1 95562264 WCPOBUAEFYTUEO-SEJPIABJSA-N 490.608 2.682 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2OC[C@@H](C)N(C)C[C@H]1C 95688480 BXKRIFOMXVJDTH-PMAPCBKXSA-N 475.611 2.923 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(C(=O)NC(C)C)C[C@@H]1C 95692538 CYXOTKWKLUXHGN-GSHUGGBRSA-N 474.602 2.959 0 1 JFAF CCC(=O)N(C)C[C@@H]1Oc2cc(-c3ccccc3OC)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C 95709205 YOZXXSDCLYOUBN-BSRJHKFKSA-N 490.622 2.999 0 1 JFAF C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccccn1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O 95716154 FSRFAIRZDOLMPE-OPJMQWPPSA-N 473.595 2.656 0 1 JFAF CCC(=O)N(C)C[C@H]1Oc2cc(-c3ccc(OC)cc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 95732859 JVFXTLNLNPGAHH-IEGUWTFLSA-N 490.622 2.999 0 1 JFAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)CN(C)C)CC31CCN(Cc2cccnc2)CC1 95868405 YMJGTQJKSPEALD-XMMPIXPASA-N 491.636 2.553 0 1 JFAF O=C(CN1CCOCC1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(/C=C/c4ccccc4)cc3)[C@@H]2C1 95874987 JROYPYNZVNVGMX-PVRIBUHCSA-N 475.633 2.940 0 1 JFAF Cc1cnc(N2CCN(CC[C@H]3CC[C@H](NC(=O)C4CCOCC4)CC3)CC2)c2c1OCC2 116880526 KMPUTTSRRTYIRY-GRGXKFILSA-N 456.631 2.939 0 1 JFAF CN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5cc(OCCO)ccn5)n4)ccc3n2C)CC1 145294021 LHUPDJRRBVPZJI-UHFFFAOYSA-N 487.564 2.533 0 1 JFAF CC(=O)OCC[C@]1(C)CC[C@@]2(O1)[C@H](C)C(=O)[C@@H](OC(C)=O)[C@H]1[C@@](C)(COC(C)=O)[C@H](O)CC[C@@]12C 473134097 FHAIKNSLRUWPRQ-GCDFGGQNSA-N 496.597 2.745 0 1 JFAF COc1cc(OC)cc(C(=O)Nc2cc(-c3cccnc3)nc(NCCCN3CCOCC3)n2)c1 653726519 QRLGYPJSVIPQKH-UHFFFAOYSA-N 478.553 2.942 0 1 JFAF CC1(C)CC(=O)[C@H](CC(=O)c2ccc(F)cc2)[C@@]2(C1)c1[nH]cnc1C[C@H]1C(=O)N3CCC[C@H]3C(=O)N12 963210284 ZHDHRGJLHRBUQC-ZEATWCDOSA-N 492.551 2.780 0 1 JFAF O=C(NCc1ccc(S(=O)(=O)c2cncc(C(F)(F)F)c2)cn1)N1Cc2ccncc2C1 1772612462 FTSQARSEWQEIOG-UHFFFAOYSA-N 463.441 2.949 0 1 JFAF Oc1ncc(F)c(N(Cc2ccccc2)C[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)n1 1857640243 MPXFXINBKNRNDA-JOCHJYFZSA-N 456.428 2.786 0 1 JFAF CC(C)[C@@H](NC(=O)c1cccc(F)c1)C(=O)N1CCC2(CC1)C(=O)N(C)CN2c1ccccc1 1911585781 QLSLFTUSJIQJNX-JOCHJYFZSA-N 466.557 2.877 0 1 JFAF C[C@@H]1CO[C@@]2(O[C@@H]3C[C@@]4(O)[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@]3(O)[C@H]2C)[C@H](O)C1 2356332064 ACGOWVMZBJLEQS-AHVQFQRKSA-N 462.627 2.915 0 1 JFAF CC(=O)O[C@H]1CC(=O)OC(C)(C)[C@@H]2[C@H](OC(C)=O)C[C@]3(C)Oc4cc(C)oc(=O)c4C[C@@H]3[C@]12C 2356626061 JIWKBWNNTKHAMQ-PSQPDIBKSA-N 476.522 2.873 0 1 JFAF CCOC(=O)[C@]12CCCC=C1N(Cc1ccco1)C(=O)[C@H](CC(=O)N1CCN(C(=O)C3CC3)CC1)C2 199205484 ZMKRUNNESRVWBK-HRFSGMKKSA-N 497.592 2.716 0 3 JFAF COc1ccc2ccc(S(=O)(=O)N(C)[C@@H]3CCN(Cc4csc(C(=N)N)c4)C3=O)cc2c1 1902820 YQYYTNCSSDRJHZ-LJQANCHMSA-N 472.592 2.616 0 1 JFAF in-vivo COC(=O)[C@H](C)N[P@@](=O)(OC[C@@H]1C=C[C@H](n2cnc3c(N)ncnc32)C1)Oc1ccccc1 3637156 JQCWHQXHFADPTJ-BUBIHTQJSA-N 472.442 2.881 0 1 JFAF CC(=O)Nc1ccc(Cc2nc3c([nH]2)c(=O)n(Cc2ccccc2F)c(=O)n3C[C@H]2CCCO2)cc1 13554310 BXWISHVWPUOTTJ-HXUWFJFHSA-N 491.523 2.802 0 1 JFAF O=C(CN1C[C@@H]2CC(=O)Nc3cccc1c32)Nc1ccc2c(c1)C[C@]1(C2)C(=O)Nc2ncccc21 35801966 YMMTXWRRJUTBEI-SOKVYYICSA-N 465.513 2.955 0 1 JFAF in-vivo N=C(N)c1ccc2oc(C(=O)N3CCC[C@@H](C(=O)N[C@H](CC(=O)O)c4ccccc4)C3)cc2c1 36269166 ARJGAKPTQGJLGF-IEBWSBKVSA-N 462.506 2.901 0 1 JFAF CCCCOCCCNC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1coc(-c2ccccc2C)n1 82071005 BSYWSLITGRWJJF-OAQYLSRUSA-N 490.626 2.898 0 1 JFAF CCC[C@@H]1NC(=O)[C@H](C)NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2cccc3ccccc23)NC1=O 84653910 UOYLXLCZAICRDQ-OPEMAFOOSA-N 494.636 2.591 0 1 JFAF CCNC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cncc(C(=O)NC)c3)cnc2[nH]1 84687918 NRPNJRAEKQHKFB-UHFFFAOYSA-N 457.416 2.939 0 1 JFAF Cc1ccccc1S(=O)(=O)N[C@@H]1CC[C@@H](CCn2cc(-c3ccc(F)cc3)nn2)O[C@@H]1CO 95676520 KDMIEVSCRLGCNO-TUNNFDKTSA-N 474.558 2.670 0 1 JFAF Cc1ccccc1S(=O)(=O)NCC[C@@H]1CC[C@H](NC(=O)Nc2cccc(F)c2)[C@H](CO)O1 95906726 LVRMBNMFBBUJLE-UFYCRDLUSA-N 465.547 2.533 0 1 JFAF CCn1c(=O)/c(=C2\Sc3cc(C(F)(F)F)ccc3N2C)s/c1=C\c1cccc[n+]1C 103247383 CUCCSPVUDUWLGT-CZIZESTLSA-N 450.531 2.910 0 1 JFAF Cn1cnc(S(=O)(=O)NCCOc2cccc([C@@]3(Cc4ccccc4)CCN(CCF)C3)c2)c1 114733999 RIHPVPXINBTIQI-RUZDIDTESA-N 486.613 2.933 0 1 JFAF CN1CCN(Cc2ccc(C(=O)Nc3sc(-c4ccnc(Cl)c4)nc3C(N)=O)cc2)CC1 149950737 VSVRMEWVTHLXFR-UHFFFAOYSA-N 470.986 2.957 0 1 JFAF CCC[C@@]1(C(=O)OCC)N[C@@H](c2ccc(O)cc2)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 169299356 SXLYGBGVPSJFHR-ZUVQJFRASA-N 480.517 2.716 0 1 JFAF Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@H](N)C[C@@]2(CCO2)C1 169699501 PAFIQWLYVDXRIE-YTEVENLXSA-N 489.552 2.743 0 1 JFAF O=C(N[C@@H]1CCCN(c2nc(Cl)nc3cc(N4CCOCC4)ccc23)C1)c1nccs1 220513106 HSUSUBYASLVLBD-CQSZACIVSA-N 458.975 2.975 0 1 JFAF C/C=C1/CN2[C@H](CO)C[C@]34C(=Nc5ccccc53)[C@]2(C)C[C@]1(C)[C@]4(COC(C)=O)C(=O)OC 238746608 FZRGCLFEXHCUSV-VUDQUWCPSA-N 452.551 2.928 0 1 JFAF C[C@@]1(c2ccc(S(=O)(=O)NCC(=O)O)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587610456 XSVGKVBBKSGATK-OFNKIYASSA-N 469.471 2.632 0 1 JFAF Cc1nnc2c(NC(C)C)nc(-c3nc4cnc(N5CCOCC5)cc4n3C[C@@H]3CCCO3)cn12 1772641313 PSVNUTDDCMYBSK-KRWDZBQOSA-N 477.573 2.680 0 1 JFAF O=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1CCN1S(=O)(=O)c1ccc(F)cc1 1772647327 ZPQGIOXLLCZONP-SFHVURJKSA-N 495.458 2.776 0 1 JFAF COc1cc(C)c(-c2cn3ccc(N4CCN(S(=O)(=O)C5CC5)[C@@H](CO)C4)cc3n2)cc1Cl 1857599800 MONGSPGJDQISFL-QGZVFWFLSA-N 491.013 2.947 0 1 JFAF CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc([C@H](C)C(=O)O)c2)o1 1857617493 OJYJMDRAFRSACC-QFBILLFUSA-N 473.526 2.982 0 1 JFAF COc1cc(C=CC(=O)O[C@@H]2C[C@H]3[C@@H](O)[C@H](OC(=O)c4ccccc4)[C@@H](C2)N3C)cc(OC)c1OC 2356535024 WAJCMVOJBHUQJX-AMCKJGMUSA-N 497.544 2.700 0 1 JFAF COc1ccc(OC)c([C@@H](c2nnnn2CCC(C)C)N2CCN(C(=O)c3ccco3)CC2)c1 20142032 JXISMGKZHLIJNA-QFIPXVFZSA-N 468.558 2.877 0 3 JFAF CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCCCOC)C(=O)N2CCc3c([nH]c4ccccc34)[C@]12C 61946978 MZLJJFZUPSAKIA-WOSYXGESSA-N 482.625 2.815 0 3 JFAF COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCc3ccccc3F)N(C(=O)c3cnccn3)C2)c1 785819 ZMTWFCFZXVUSQK-ZJSXRUAMSA-N 478.524 2.783 0 1 JFAF COc1ccccc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)N[C@@H]1CCCCNC1=O 4077356 YQHQAAGUSVBOSM-KJXAQDMKSA-N 450.539 2.638 0 1 JFAF Cc1noc(C)c1S(=O)(=O)N[C@H]1CCN2C(=O)c3cc(-c4ccsc4)ccc3NC(=O)[C@H]12 4221536 QPMVVDFFRSUJJW-ROUUACIJSA-N 472.548 2.534 0 1 JFAF biogenic N=C(N)c1ccc(CNC(=O)Cn2c(-c3cccc(N)c3)c(Cl)nc(NC3CCC3)c2=O)cc1 13527021 QTEZLPKXQWGAMA-UHFFFAOYSA-N 479.972 2.711 0 1 JFAF 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)c1ccc(CO)cc1 27844451 ODMMNDINMOUXFG-DEKQUFKTSA-N 494.584 2.915 0 1 JFAF CCc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](COS(N)(=O)=O)CC[C@@H]12 72110938 OTNDWQBSOHMAAC-AJBNAHFZSA-N 472.629 2.524 0 1 JFAF COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](COCc3ccccc3)C(=O)OCCN)cs2)c1 82086022 BVJDNKFCWAKTRW-FQEVSTJZSA-N 485.562 2.644 0 1 JFAF CC(C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccccc1 82235504 VYQLNHZZNSPEAJ-JWQCQUIFSA-N 492.620 2.555 0 1 JFAF CO[C@H]1CN(Cc2ccc(C(F)(F)F)cc2)CC[C@H]1N(C)C(=O)Cc1ccc(-n2cnnn2)cc1 84615432 MTJFPNPDPMDLQJ-YADHBBJMSA-N 488.514 2.972 0 1 JFAF C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)N[C@@H]3CCCc4ccccc43)cc2)CC1 95572367 KEUVKUJZDHVZEK-HSZRJFAPSA-N 467.591 2.949 0 1 JFAF Cc1ccc(S(=O)(=O)N[C@H]2C=C[C@@H](CC(=O)N3CCC(Cc4ccccc4)CC3)O[C@H]2CO)cc1 95600600 BTASCBMIIFGVQJ-RNXOBYDBSA-N 498.645 2.829 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CC2)Oc2c(NC(=O)C3CCOCC3)cccc2C1=O 95838484 PAXSRODCTPLIBH-IEGUWTFLSA-N 473.614 2.614 0 1 JFAF CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1cncnc1)C[C@H](C)[C@@H](OC)CN(C)C2=O 95868343 GKKKBEGITMWCFG-BSRJHKFKSA-N 469.586 2.831 0 1 JFAF O=C([C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]1N2C(=O)C1CCC1)N1CCCCC1 95881769 FMCRALLOZMCEMF-GATIMQMVSA-N 493.579 2.957 0 1 JFAF COc1ccccc1NC(=O)N1C[C@@H](O)COC[C@H]2O[C@H](CC(=O)NCCc3ccccc3)CC[C@@H]21 95885109 HUYMOTNRFOHDSW-YQHSJXJLSA-N 497.592 2.585 0 1 JFAF CN(C)[C@H]1CCN(S(=O)(=O)c2ccc(OCC3CC3)c(-c3cn(C)c(=O)c4[nH]ccc34)c2)C1 146447741 GFLRSOLIMCICHB-KRWDZBQOSA-N 470.595 2.647 0 1 JFAF C[C@@H](Nc1cc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1)c1ccccc1-n1cccn1 205052153 WDWVXSIGRATJJA-JVVDOCDTSA-N 469.509 2.843 0 1 JFAF C[C@@H]1C[C@H]1N(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)n2)cc1 205109812 BMVVPIFLRAMCIO-SPLOXXLWSA-N 463.563 2.708 0 1 JFAF CC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cnc(N)cc1C 220874515 YQIZUUKETJHIOY-ZDUSSCGKSA-N 476.932 2.714 0 1 JFAF CNCCNC(=O)[C@@H]1O[C@@]2(c3ccccc3)CN(C(c3ccccc3)c3ccccc3)C(=O)[C@@H]1O2 299829360 MDSXCYWZFCLQOR-SKVJQKLOSA-N 471.557 2.591 0 1 JFAF O=C(CNC(=O)OCc1ccccc1)NCc1nc2c(Br)cnc(Cl)c2[nH]1 587226638 DDCLSIDQISLJLF-UHFFFAOYSA-N 452.696 2.916 0 1 JFAF CC(=O)C[C@@]1(C2C(=O)N(C)C(=O)N(C)C2=O)NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21 963832745 RUAMMFSWMHVMEP-MHZLTWQESA-N 488.544 2.734 0 1 JFAF CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=N)NC(=O)c2ccccc2C(F)(F)F)[C@H]1NC(C)=O 1772651089 RWIKIXJKKQETEN-IPMKNSEASA-N 498.502 2.821 0 1 JFAF NC[C@@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3Cc2ccc(-n3cccn3)cc2)C1 1857539915 BNWFPSQVEOUBEH-KRWDZBQOSA-N 461.497 2.858 0 1 JFAF COc1ccc(CN2C[C@H](C(=O)O)C(=O)c3cc(F)c(N4CC[C@@H](CN)C4)c(OC)c32)cc1 1857750710 JYGRYRRSZHEYCT-YJBOKZPZSA-N 457.502 2.532 0 1 JFAF CC(=O)N(C)[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C 1857756170 IIPLOHQVELTIPV-RZUBCFFCSA-N 486.638 2.590 0 1 JFAF CC=C(C)C(=O)O[C@@H]1C2=C(C)[C@H]3C[C@]4(COC(C)=O)C(=O)O[C@@H]5CC[C@@H](C)[C@]1(C)[C@@]5(O)C[C@@]24O3 2356487163 QXUBAYPXCVQBAG-WFJHREOBSA-N 474.550 2.768 0 1 JFAF CCOC(=O)[C@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)c3ccc(F)cc3NC(=O)[C@@]12C 36387214 ZMURKJTVIXRFFQ-AYFLJRIOSA-N 454.454 2.930 0 3 JFAF COc1ccc(OC)c(S(=O)(=O)N2CCCC[C@H]2C(=O)N2CCN(c3ccccc3F)CC2)c1 201467892 WUDSUKLQFYSKAW-NRFANRHFSA-N 491.585 2.735 0 3 JFAF O=C(NC[C@@H](O)c1ccccc1)c1ccc(N2CCC3(CC2)C[C@@H](O)c2cccc(F)c2O3)nn1 45347513 DBALZNPBWHMHOG-FGZHOGPDSA-N 478.524 2.934 0 1 JFAF COc1ccc(CCCC(=O)N2C[C@@H](OCc3ccccc3)C[C@@H]2C(=O)NC[C@@H](C)O)cc1OC 82218523 VFFYHYPTJZRDMI-WTIAFYNJSA-N 484.593 2.710 0 1 JFAF C[C@H](C[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cccc(Cl)c2C1=O)c1ccccc1 82237205 NLPDHGSTSNNQME-GCJKJVERSA-N 499.011 2.745 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3F)ccc2OC[C@@H](C)NC[C@@H]1C 95687604 OBJQMGMEOLCCIR-GCKMJXCFSA-N 479.574 2.720 0 1 JFAF CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)Cc3ccccc3)ccc2OC[C@@H](C)NC[C@@H]1C 95692270 ITUDOLAPOXZKHG-IXFSTUDKSA-N 475.611 2.722 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccc2)Oc2ncc(-c3cncnc3)cc2C1=O 95867168 ONUSHOGUXXBGPH-YDIMBITNSA-N 461.566 2.891 0 1 JFAF COc1ccc(CN2C[C@H](O)COC[C@@H]3O[C@@H](CC(=O)N4CCc5ccccc5C4)CC[C@H]32)cc1 95885529 MWUVOMKQDMDDFC-CRJMXQGDSA-N 480.605 2.780 0 1 JFAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccccc2F)O1)N1CCc2ccccc2C1 95885583 OUXLKRYPKBLIJD-NLJWQWLVSA-N 468.569 2.910 0 1 JFAF COC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4ccc(OC)cc4)cc3C(=O)N2C)O1 95891763 FOMYOWVBUFBWIP-CBQOVEMMSA-N 468.506 2.891 0 1 JFAF COC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4ccc(OC)cc4)cc3C(=O)N2C)O1 95891766 FOMYOWVBUFBWIP-UZKOGDIHSA-N 468.506 2.891 0 1 JFAF CCCNC(=O)C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@@H](CO)O1 95900931 XRZWMSINEDMJNA-WACMXJRTSA-N 478.542 2.537 0 1 JFAF O=C(Nc1ccc(Cl)cc1)N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccccc2F)O[C@@H]1CO 95907007 VWQJRNCSKVFBAN-YTQUADARSA-N 485.965 2.878 0 1 JFAF CCOC(=O)[C@@H]1Sc2nnc(-c3ccc(S(=O)(=O)c4ccc(Cl)cc4)cc3)n2NC1=O 102075669 XVOZOKOVADOUIQ-OAHLLOKOSA-N 478.939 2.539 0 1 JFAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(NCc4c(Cl)cccc4Cl)nc23)N1 145918164 VEYSXMVRFYYSGZ-NSIKDUERSA-N 459.297 2.798 0 1 JFAF NC(=O)C1=c2ncnc(NCc3cccc(NC(=O)c4ccc(C(F)(F)F)cc4)c3)c2=CCC1 168215539 PRQRZQNKZIWBFE-UHFFFAOYSA-N 467.451 2.570 0 1 JFAF O=S(=O)(c1cc(Br)cc(-c2nc3cnc(Cl)[nH]c-3n2)c1F)N1CCOCC1 587136262 CVOOWIHEBQIBJV-UHFFFAOYSA-N 476.715 2.547 0 1 JFAF Nc1ncc(-c2cc([C@@H]3CCN(C4COC4)C3)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F 653763587 ZRYPIAWEZZFVCL-GFCCVEGCSA-N 468.455 2.756 0 1 JFAF CCOC(=O)CCC[C@@]1(c2ccc(Cl)cc2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963225410 UMQFXROJTWDOQQ-AXHZCLLHSA-N 470.957 2.798 0 1 JFAF O=C(N[C@H]1CCS(=O)(=O)C1)c1ccc2cc(Oc3ncc(C(F)(F)F)cn3)ccc2n1 1772637513 BHISWIJSLPNYSR-ZDUSSCGKSA-N 452.414 2.753 0 1 JFAF C[C@H](C(=O)NCc1cc(F)cc(F)c1)[C@@H]1CC[C@]2(C)CC[C@H](NS(C)(=O)=O)[C@H](C)[C@H]2[C@@H]1O 2356305579 OKSPJCYBMWLNPO-RFOIEWHASA-N 472.598 2.958 0 1 JFAF CC(=O)O[C@@H]1C[C@@]2(C)C=C[C@H](O)[C@@]34[C@@H](O)CCC(C)(C)[C@@]13C=CO[C@@]24CCC1=CC(=O)OC1 2356780248 QHJDEXCKWQKZKV-PIYHFQIXSA-N 458.551 2.959 0 1 JFAF CN(C)c1cccc2c(S(=O)(=O)N3CC[C@H]4NC(=O)N(c5ccc(F)cc5)C(=O)[C@H]43)cccc12 3842173 PZZGCHYYMXBQJP-KNQAVFIVSA-N 482.537 2.933 0 1 JFAF biogenic CN(C(=O)[C@H](Cc1ccc(C(=N)NN)cc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1 3928465 ZPDICRPCOSQEDS-DEOSSOPVSA-N 493.633 2.919 0 1 JFAF in-vivo COc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)NCCCN1CCCC1=O 4044178 LMDJTQJUKXAMMZ-NOZRDPDXSA-N 464.566 2.982 0 1 JFAF C[C@@H]1OC(=O)C[C@H]2CC(=O)N(CC[C@H]3CN(S(=O)(=O)C(F)(F)F)c4ccccc43)C[C@H]12 5923654 PGMSSMPOZWHEEP-TTZDDIAXSA-N 460.474 2.630 0 1 JFAF COc1ccc(NS(=O)(=O)c2cccc(I)c2)cc1N1CCN(C)CC1 13782731 SCIAZBXOVPXAAS-UHFFFAOYSA-N 487.363 2.852 0 1 JFAF O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](CCc3ccccc3)N2C(=O)CN1CCN1CCOCC1 15956591 YHZQGSVCVBYAEF-JWQCQUIFSA-N 472.589 2.770 0 1 JFAF biogenic CCOC(=O)[C@@]1(C)N[C@H](c2ccc(OC)c(OC)c2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 19529507 DSWHZCCDFZIMPG-BOCITWAFSA-N 480.517 2.678 0 1 JFAF CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)Nc4ccccc4)CC3)c(F)c2)C(=O)O1 29128772 MBGDDFGIGIQYSD-IBGZPJMESA-N 455.490 2.641 0 1 JFAF COc1ccc(CCN(C)CCCN2CCc3cc4c(cc3CC2=O)OCCO4)cc1OC 29253015 UKMYQPJANNEIAD-UHFFFAOYSA-N 454.567 2.967 0 1 JFAF COC(=O)C1=C(O)c2cc(OC)c(OC)c(OC)c2[C@H](c2ccc3c(c2)OCO3)[C@@H]1C(=O)OC 32067530 XUDUCPVWELPHLK-WMZOPIPTSA-N 472.446 2.818 0 1 JFAF O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1CCCn1ccnc1 34358429 NVLQSQLYABZYKT-QFQXNSOFSA-N 483.528 2.868 0 1 JFAF O=C(N[C@H]1CC(=O)N(CCCN2CCN(c3cccc(Cl)c3)CC2)C1=O)C1CCCCC1 34509629 YJFXVCRKQWQQLT-NRFANRHFSA-N 461.006 2.676 0 1 JFAF CNC(=O)/C=C(\c1ccccc1)c1ccc2nc(NCC(=O)NC)c(-c3ccc(F)cc3)n2n1 40407497 DGVDLEHEFVHPLD-XMHGGMMESA-N 458.497 2.871 0 1 JFAF CC(C)(O)[C@@H](O)Cc1c(O)cc2occ(-c3ccc4c(c3)C[C@H](C(C)(C)O)O4)c(=O)c2c1O 59728647 IXEGNYHOJYAEHW-VQTJNVASSA-N 456.491 2.620 0 1 JFAF biogenic COc1cc2nc(NCC(C)(C)CNC(=O)c3ccncc3)nc(NC[C@@H](C)O)c2cc1OC 82119536 NJOWQMAPSFHCNQ-OAHLLOKOSA-N 468.558 2.703 0 1 JFAF COc1cccc(OC)c1CNc1ncc(C(=O)NCCNC(C)=O)c(-c2ccccc2F)n1 82160001 GEXZOAAEMBBXEJ-UHFFFAOYSA-N 467.501 2.778 0 1 JFAF C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)C1CCC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O 95701402 HSYNAELOMHHNIL-MALDQQLGSA-N 450.601 2.747 0 1 JFAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c1ccccc1F)O2 95732955 HDXAYIIPFHKWCX-KPYMRYSPSA-N 491.585 2.795 0 1 JFAF CNC[C@H]1Oc2ccc(NC(=O)Cc3cn(C)c4ccccc34)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95854411 PPWFHLCHCLIHFE-YYULODDRSA-N 478.593 2.799 0 1 JFAF O=C(C[C@H]1CC[C@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H](CO)O1)NCc1ccccn1 95907430 FVTUPQNTNQHFPA-CEXWTWQISA-N 466.460 2.837 0 1 JFAF NC(=O)c1cccc2c(NCc3cccc(NC(=O)c4ccccc4OCCO)c3)ncnc12 114349980 PXVPCLNOMYTQQA-UHFFFAOYSA-N 457.490 2.964 0 1 JFAF CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@@H](C)O[C@@H](CO)CN3S(C)(=O)=O 149723242 LEGFVEQZPWXYTI-IUODEOHRSA-N 462.499 2.817 0 1 JFAF C[C@@]1(Cc2nnc(C(=O)c3nc4ccc(-c5ccc(F)cc5)cc4s3)o2)NC(=O)NC1=O 210828678 SKHBXLUESNXEIF-NRFANRHFSA-N 451.439 2.857 0 1 JFAF CCOC(=O)[C@H](O)C[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 255214861 HGHSHBQNEWNFIX-MCDBBPGQSA-N 452.632 2.898 0 1 JFAF N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NC(=O)Nc2ccc(I)cc2)CC1 261179979 VVVGZTGKMJOGEW-NOLJZWGESA-N 488.395 2.832 0 1 JFAF C[C@@H]1CN(c2ccc(C(N)=O)cc2)CCN1c1cccc(C(=O)NC2[C@H]3CC4C[C@H]2CC(O)(C4)C3)n1 299865377 NPBACIHCJPTJHG-QOPIAOFCSA-N 489.620 2.565 0 1 JFAF CN(CCCNC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1cnccn1)c1ccccc1 299881252 NRCSLEQEWOEALK-ILBGXUMGSA-N 473.577 2.919 0 1 JFAF CCOC(=O)C(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587434930 CONLWYFDINDABW-YPCHGGDPSA-N 459.495 2.571 0 1 JFAF CC(=O)OCc1c2ccc(N(C)c3ccnc(Nc4ccc(C)c(S(N)(=O)=O)c4)n3)cc2nn1C 1857745202 YEUSWXQMVQDTQU-UHFFFAOYSA-N 495.565 2.894 0 1 JFAF CC1=CCC[C@@H]2[C@]1(C)[C@H](OC(=O)c1cccnc1)[C@H](O)[C@](C)(O)[C@]2(C)[C@H]1CC2=C(O1)C(=O)OC2 2356481895 ADBRHQRSKHISPR-RPWLHFGESA-N 469.534 2.701 0 1 JFAF O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@@H](NC(=O)Nc3cccc(Cl)c3)CN21)NCc1ccc(F)cc1 2356830273 JGDIVUAKLFIYPU-NJYVYQBISA-N 487.963 2.639 0 1 JFAF COc1ccc(CN2CCC[C@H](O)[C@H](NC(=O)c3ccc(OCCN4CCCC4)cc3)C2)cc1 2356859342 STNRRYQBYCSYLY-FTJBHMTQSA-N 467.610 2.925 0 1 JFAF O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccc(F)cc2)[C@H]1C(=O)c1cc2ccccc2o1 1867350 PCXBIPHJTWTSRQ-FCHUYYIVSA-N 450.466 2.856 0 1 JFAF C[C@H]1C(c2cn3cnc(C(=O)c4cn(C)c5ccccc45)c3s2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 28641809 NXBQWODKUIYRDH-DXFKNONWSA-N 490.541 2.772 0 1 JFAF COc1ccc(S(=O)(=O)N[C@H]2CCN(CCNC(=O)Nc3cc(C)nc4ccccc34)C2)cc1 34379178 JBYIGYCMHWOTCI-SFHVURJKSA-N 483.594 2.726 0 1 JFAF CC(=O)O[C@H]1C[C@H]2[C@@](C)(CO)[C@@H](O)CC[C@]2(C)[C@H]2[C@@H](O)c3c(cc(-c4cccnc4)oc3=O)O[C@]12C 40457171 VEVRHRCWDFOGJW-CUAZDNEJSA-N 499.560 2.614 0 1 JFAF Nc1nc2c(cnn2CCc2ccc3nc(CN4CCOCC4)ccc3c2)c2nc(-c3ccco3)nn12 40934301 OGOBUCCRRODXQN-UHFFFAOYSA-N 495.547 2.939 0 1 JFAF CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5ccc(C)cc5[nH]4)nn3C)nc2n(CCC)c1=O 73314437 XLZPLKDYAYMHNY-UHFFFAOYSA-N 476.541 2.871 0 1 JFAF COc1ccc(CCCC(=O)N2C[C@@H](OCCCc3ccccc3)C[C@H]2C(=O)NCCO)cc1OC 82197552 SLPQULPAEWRHIC-ZEQRLZLVSA-N 498.620 2.754 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2OC[C@H](C)N(C)C[C@@H]1C 95688479 BXKRIFOMXVJDTH-IUKKYPGJSA-N 475.611 2.923 0 1 JFAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)Cc1ccncc1 95716360 QTVDYZWJFOSBLS-JXXFODFXSA-N 498.443 2.745 0 1 JFAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3F)cnc2O[C@H]1CN(C)C(=O)C1CCOCC1 95731950 OVFNTHNHZTZUMD-RHGYRFJNSA-N 499.583 2.993 0 1 JFAF O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@H]2[C@H](CO)O1)NCc1cccnc1 95899566 QSDRGMJBHYBIPD-UYLMIGBBSA-N 451.523 2.521 0 1 JFAF O=S(=O)(N[C@@H]1CC[C@H](CCn2cc(-c3ccccc3F)nn2)O[C@H]1CO)c1ccc(F)cc1 95904877 HMFLSLRCUWZUPW-CNDZOEFASA-N 478.521 2.500 0 1 JFAF CC1(C)O[C@H]2O[C@H]([C@H]3CC(=O)N(Cc4ccccc4)C(=O)N3)[C@H](OCc3ccccc3)[C@H]2O1 98085319 CFPXOXJVPSTMPT-DODNOZFWSA-N 452.507 2.959 0 1 JFAF COCCOc1ccc(OC)c([C@H]2OC[C@]3(O)[C@@H](Oc4c(OC)cccc4OC)OC[C@H]23)c1 103192778 TZLCRRPJTRAHDB-BROLKAIQSA-N 462.495 2.592 0 1 JFAF C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc(NS(C)(=O)=O)cc3)nc2n1 139558530 WONCJOCQAKRPOM-IRXDYDNUSA-N 498.609 2.514 0 1 JFAF CN[C@@H](C)C(=O)N[C@@H](C(=O)N1CCC[C@@H]1C(=O)NC(c1ccccc1)c1ccccc1)C(C)C 169294450 SOWOWEPRDWOROA-WWPVKYPJSA-N 464.610 2.632 0 1 JFAF Cc1cccc(-c2[nH]c(CNC(=O)c3cccc(C(N)=O)c3)nc2-c2ccc3ncnn3c2)n1 169335927 DWSOANWHFBDNON-UHFFFAOYSA-N 452.478 2.519 0 1 JFAF COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cn(-c3ccccc3OC)nn1)CC2 169341119 VBSZPOBIEIFEJW-UHFFFAOYSA-N 465.554 2.861 0 1 JFAF Cc1cc(CN2CC[C@H](O)C2)ccc1C(=O)Cn1ncc(OCc2ccc(Cl)cn2)cc1=O 169711455 AHSZWDWETAJGMP-FQEVSTJZSA-N 468.941 2.629 0 1 JFAF COCCNC(=O)CN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C)c3)nc2c1 204151815 KOKAMMCXLNVHTO-UHFFFAOYSA-N 476.537 2.948 0 1 JFAF CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)NC[C@H](O)CC 299874590 BPWSUJMOUVKKIL-IIYZAJTGSA-N 471.466 2.701 0 1 JFAF O=S(=O)(NCCc1nc2nc(Br)c[nH]c-2n1)c1c(Cl)cccc1Cl 586941985 ABEPXPLPIPSXET-UHFFFAOYSA-N 451.133 2.895 0 1 JFAF O=C(c1ccc2nc(/C=C\c3cc4c(cc3Br)OCO4)[nH]c2c1)N1CCN(CCO)CC1 586999385 ZIPSBWVCVPXVQK-RQOWECAXSA-N 499.365 2.975 0 1 JFAF CS(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)OC[C@@H](Cc1ccccc1)NC(=O)c1ccccc1 653808747 KYTCXORJMTYQIH-RPWUZVMVSA-N 480.586 2.731 0 1 JFAF COc1cc(OC)c(-c2cn3ccc(N4CC[C@@H](NS(C)(=O)=O)C4)cc3n2)cc1Cl 1857586693 GXMUTUMBACMKFO-CYBMUJFWSA-N 450.948 2.800 0 1 JFAF C[C@]1(c2cc(NC(=O)c3cnc(N4CCC4)cn3)ccc2F)NC(=N)CO[C@H]1C(F)(F)F 1857749305 OQRSXZZTAADKFM-RTBURBONSA-N 452.412 2.821 0 1 JFAF CO[C@]12C(=O)N3C=CC(C)(C)c4[nH]c5c6c(ccc5c4C[C@H]3C(=O)N1CC[C@H]2O)OC(C)(C)C=C6 2356717474 SQAOYGKFCFICRF-CPLYKCMESA-N 477.561 2.846 0 1 JFAF CC1=C(C(=O)N2CCCCCC2)C[C@@H](CC(=O)NCCN2CCOCC2)C(=O)N1Cc1ccccc1 72122054 PQZWJGOGPDXXNV-DEOSSOPVSA-N 496.652 2.550 0 3 JFAF O=C1Nc2ccc(-c3ccc4c(c3)OCO4)cc2C(=O)N2C[C@@H](NS(=O)(=O)c3cccs3)C[C@@H]12 4221532 YNBJCIWOBKZCFP-YJBOKZPZSA-N 497.554 2.658 0 1 JFAF biogenic O=C(OCc1ccccc1)[C@@H]1CC(=O)N1[C@@H](C(=O)NCc1[nH]cc2cncnc12)c1ccccc1 28524696 QOQWHTDPEVSSEJ-XUZZJYLKSA-N 469.501 2.660 0 1 JFAF COc1ccccc1N1CCN([C@H](C)CCN2C(=O)[C@H]3Oc4ccccc4[C@H]3N(C)C2=O)CC1 40977005 RTLICCGNCCEJIN-QFWMQHCXSA-N 464.566 2.992 0 1 JFAF CCCN1CCC2(CC1)Oc1cc(O)ccc1[C@@H]1C2=CCn2c(=O)n(-c3ccccc3)c(=O)n21 72108951 ZVTVBUOTTLMZNG-HSZRJFAPSA-N 460.534 2.673 0 1 JFAF COc1ccc(CCN(C)c2ncc(C(=O)NCCNC(C)=O)c(-c3ccccc3F)n2)cc1OC 82160029 LBEXJJYKAOASRK-UHFFFAOYSA-N 495.555 2.845 0 1 JFAF O=C(Cc1ccccn1)N[C@H]1CC[C@H](CCNC(=O)c2cc(Cl)cc(Cl)c2)O[C@@H]1CO 95675227 KCRDNBZRFZAOKR-HSALFYBXSA-N 466.365 2.776 0 1 JFAF CCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4cccc(OC)c4)cc3C(=O)N2C)O1 95888152 HJTYGIZFEALXLH-WPYKKVEZSA-N 481.549 2.854 0 1 JFAF CC(C)c1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)C[C@@H](C)O3)cc1 206068238 XRUOCBRXDZAQQL-DCTTWONDSA-N 462.970 2.893 0 1 JFAF CC(=O)[C@]1(O)CC[C@]2(O)[C@]1(C)[C@H](OC(=O)/C=C(\C)C(C)C)C[C@@H]1[C@@]3(C)CC[C@@H](O)CC3=CC[C@@]12O 255274220 VWLXIXALPNYWFH-KGRRZXBLSA-N 490.637 2.984 0 1 JFAF Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3cc4c(cc3[nH]2)OCCCO4)cc1 586939655 CKHOXIMSTDMEBL-IBGZPJMESA-N 470.551 2.675 0 1 JFAF COC(=O)C(=O)C[C@]1(c2cn(C)nc2C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587342884 QGIRBONZSABEOI-ZJSXRUAMSA-N 452.438 2.960 0 1 JFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(S(=O)(=O)N[C@H](C)C(=O)O)cc2)N1 587837875 ADCXMPYVAPRUJY-YRUZYCQGSA-N 471.348 2.963 0 1 JFAF Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H](C)OC[C@H]2Cc2cc(-n3ccnn3)ccc2F)c1 1772576356 OSHBRXGINANDJA-YLJYHZDGSA-N 461.501 2.768 0 1 JFAF CCCC(=O)N1CCC(S(=O)(=O)c2ccc(CNC(=O)c3cc4ccncc4o3)nc2)CC1 1772643628 ONUNUOSXKVXOJN-UHFFFAOYSA-N 470.551 2.718 0 1 JFAF CCC[C@@H]1NC(=O)C2(CCCC2)NC(=O)[C@H](CC(C)C)NCCOc2ccccc2/C=C\CNC1=O 1772645295 NQTXLHJIUPGOHG-VMPWQMBCSA-N 498.668 2.927 0 1 JFAF COc1cc(C=CC(=O)O[C@@H]2C[C@H]3[C@H](O)[C@@H](OC(=O)c4ccccc4)[C@@H](C2)N3C)cc(OC)c1OC 2356535021 WAJCMVOJBHUQJX-AKWSJDBWSA-N 497.544 2.700 0 1 JFAF CC(=O)O[C@H]1C[C@H](O)[C@]2(C)[C@H]3CC[C@]4(C)[C@H](c5ccc(=O)oc5)CC[C@]4(O)[C@@H]3CC[C@@]2(O)C1 2356631219 UVDOOTXXKWLRMZ-KXEAQVEFSA-N 460.567 2.898 0 1 JFAF c1ccc(Sc2nnnn2[C@@H]2CO[C@H]3[C@H]2OC[C@H]3n2nnnc2Sc2ccccc2)cc1 2356827010 HMOWGLTXWBMUCP-TVFCKZIOSA-N 466.552 2.542 0 1 JFAF COc1ccc(NC(=O)N[C@@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5cccs5)n4)CO[C@@H]23)cc1 2356867784 WWCSKNCVRRQBTN-CUDHKJQZSA-N 453.524 2.982 0 1 JFAF CCOC(=O)[C@]1(Cc2ccc3c(c2)C[C@@H](O)C(C)(C)O3)OC(=O)C(O)=C1c1ccc(O)cc1 2356873406 YGNQCPMMANWUQE-KBMIEXCESA-N 454.475 2.837 0 1 JFAF CCNC(=O)N(C)c1c(CC)nc2ccc(C(=O)Nc3cccc(OCC(=O)N(C)C)c3)cn12 61908046 OIACPZZDOLABFL-UHFFFAOYSA-N 466.542 2.782 0 3 JFAF CCN(CC)C(=O)C1=C(C)N(Cc2ccc(F)cc2)C(=O)[C@H](CC(=O)NCCCN(C)C)C1 61923500 JLHHJJSSEDSNDM-FQEVSTJZSA-N 460.594 2.775 0 3 JFAF CC(=O)Nc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H](C2)c2ccc(-c4ccco4)c(=O)n2C3)cc1 25235626 BRXKHGMCQKLNIS-SJORKVTESA-N 453.520 2.875 0 1 JFAF biogenic O=C(CCCOc1ccc2nc3[nH]c(=O)[nH]c3cc2c1)N1CCN(Cc2cccs2)CC1 26580335 NZAZIIHJOCOETH-UHFFFAOYSA-N 451.552 2.969 0 1 JFAF O=C(NC[C@@H](O)c1ccccc1)c1ccc(N2CCC3(CC2)C[C@H](O)c2cccc(F)c2O3)nn1 45347507 DBALZNPBWHMHOG-FCHUYYIVSA-N 478.524 2.934 0 1 JFAF COc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CC[C@H]4COc4cccnc4)ccc32)cc1 71318989 YDPWIEQYFRHMKK-SFHVURJKSA-N 493.541 2.662 0 1 JFAF CCN1CCOC[C@@H]1CNC(=O)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1 72181007 YEGOYQRGLZXUDF-IBGZPJMESA-N 450.543 2.895 0 1 JFAF O=C(Cc1cccnc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(/C=C/c4ccccc4)cc3)[C@@H]2C1 95795309 ZAAUORSXPDRDRM-DLEBVHCHSA-N 453.542 2.992 0 1 JFAF CNC[C@H]1Oc2ccc(NC(=O)Nc3ccc(F)cc3)cc2CC(=O)N([C@H](C)CO)C[C@H]1C 95819476 XWWJNUKJYPTBSW-XCGNWRKASA-N 458.534 2.838 0 1 JFAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2ccccc2)O1)N[C@@H]1CCN(Cc2ccccc2)C1 95885962 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Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H](C)OC[C@H]2Cc2cc(-n3nccn3)ccc2F)c1 1772653159 IEJDUPAJXHWTNS-YLJYHZDGSA-N 461.501 2.768 0 1 JFAF Cn1nc(C2=C(c3cn(CCCn4ccnc4)c4cc(F)ccc34)C(=O)NC2=O)c2cccnc21 1857564619 HTLMLNGBQHKZMI-UHFFFAOYSA-N 469.480 2.916 0 1 JFAF COc1ccc2c(C3=C(c4nn(C)c5ncccc45)C(=O)NC3=O)cn(CCCn3ccnc3)c2c1 1857566979 OBHZQTFINGNSFP-UHFFFAOYSA-N 481.516 2.786 0 1 JFAF CC(C)C[C@H](C(=O)N[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)NC=Cc2ccc(cc2)O[C@H]1C(C)C)N(C)C 2356573979 IKNRRPUYVHYMCS-SBFWRKJZSA-N 486.657 2.792 0 1 JFAF CCN(CC)CCCNC(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@H]1c1cccnc1 4733559 WJXGSHVHMQUOOG-GOTSBHOMSA-N 454.571 2.857 0 3 JFAF CN(C(=O)CNC(=O)c1ccc(Cl)c(Cl)c1)[C@H](CN1CC[C@@H](O)C1)c1ccccc1 28135047 HWEZMDZRYSNGGK-YLJYHZDGSA-N 450.366 2.990 0 1 JFAF C[C@@H](N[P@@](=O)(OC[C@@H]1CC[C@H](n2ccc(=O)[nH]c2=O)O1)Oc1ccccc1)C(=O)OC(C)(C)C 28822367 VNWICCLHNSBKLN-JEHYQRQVSA-N 495.469 2.738 0 1 JFAF COc1cc2nc(NCCCNC(=O)c3ccoc3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC 82118668 IETAEMZJCVRHMG-QGZVFWFLSA-N 482.541 2.553 0 1 JFAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@H]1CN(C)C(=O)CC1CC1 95710044 SFQLUVCSWQVJOO-BSRJHKFKSA-N 487.622 2.776 0 1 JFAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)Cc1cccnc1 95730149 VKTTWXJNXLWROI-YRNRMSPPSA-N 498.443 2.745 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2c(NS(=O)(=O)c3ccc(Cl)cc3)cccc2C1=O 95861483 DAASAZQYGRCLHA-XFQAVAEZSA-N 496.029 2.923 0 1 JFAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(Cc2nccs2)[C@@H](C(=O)NC2CCCC2)[C@@H]1CO 95880252 PJDRHYFJIQJCIE-ZHLPBANFSA-N 454.596 2.561 0 1 JFAF CCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4cccc(OC)c4)cc3C(=O)N2C)O1 95888156 HJTYGIZFEALXLH-XKCSPQBFSA-N 481.549 2.854 0 1 JFAF CO[C@H](CN(C)C(=O)C1CCOCC1)[C@@H](C)CN(C(=O)Nc1ccc(F)cc1)[C@H](C)CO 95899167 OIIKGOKDOCINHJ-CSODHUTKSA-N 453.555 2.577 0 1 JFAF Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CCn3cc(-c4cccc(F)c4)nn3)O[C@@H]2CO)cc1 95905235 DVIGMZYSDFWLIC-XKCSPQBFSA-N 474.558 2.670 0 1 JFAF CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C=C[C@@H](O)[C@H]3O)c2n1 103225603 JMLLYABYZDIYPB-BTNRLSLSSA-N 460.510 2.802 0 1 JFAF C[C@H](N)c1nc(-c2ccc(N3CCN(c4nc(-c5ccncc5)cc(=O)n4C)[C@H](C)C3)cc2)no1 114418115 QZFMRKUWGQGULE-SJORKVTESA-N 472.553 2.627 0 1 JFAF C[C@H]1CCNC(=O)c2cc3ccc(C(=O)Nc4cnc5c(cnn5C[C@H]5CCOC5)c4)nc3n21 117714512 GXLSDFNOALILGU-LSDHHAIUSA-N 459.510 2.764 0 1 JFAF NC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2CNS(=O)(=O)c2ccccc2F)c2ccccc21 143969268 FNASCEFOFVSCES-KGLIPLIRSA-N 477.493 2.630 0 1 JFAF O=C(C[C@@H](O)C(F)(F)F)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 169697040 CTMBSXSNFDPMFG-FUHIMQAGSA-N 470.536 2.517 0 1 JFAF CC[C@H](C)[C@@H]1NCCCCC=CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O 254101189 IBAKCVVTOJIOEN-SCDRESIJSA-N 470.658 2.812 0 1 JFAF C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N[C@@H](CO)Cc1ccccc1 299881838 OTEJUXRSLFNJRO-BWVXYYFKSA-N 466.578 2.867 0 1 JFAF COc1ccc(S(=O)(=O)N[C@H](c2nc3cccc(I)c3[nH]2)[C@H](C)O)cc1 586939575 WPBRWVVBNJTQKA-BONVTDFDSA-N 487.319 2.577 0 1 JFAF COc1cc(Cl)cc(C=O)c1OCc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 587066440 BUMMLVPWAYHFIJ-UHFFFAOYSA-N 465.915 2.637 0 1 JFAF CNC(=O)c1cccc(-c2cccc(Cc3nc4ccc(C(=O)N5CCN(CCO)CC5)cc4[nH]3)c2)c1 587234231 DEJZMRVKDCJZMV-UHFFFAOYSA-N 497.599 2.930 0 1 JFAF CC(C)C[C@@H]1NCCOc2ccccc2C=CCNC(=O)[C@H](C(C)C)NC(=O)C2(CCCC2)NC1=O 1857627933 XXFPKWDABAQSQL-UPVQGACJSA-N 498.668 2.783 0 1 JFAF O=C(c1cc(Cc2nnc(O)c3ccccc23)cc(F)c1F)N1CCN(C(=O)C2CC2)CC1 1857634579 XXDGNQPNBGGJQN-UHFFFAOYSA-N 452.461 2.899 0 1 JFAF CCOC(=O)[C@@H](CCc1ccccc1)[S@](=O)[C@@H](C)C(=O)N1[C@@H](C(=O)O)C[C@H]2CCCC[C@H]21 28755709 UOQBBOUITFIGTK-MKSIZFOUSA-N 463.596 2.932 0 1 JFAF COc1ccccc1CCNC(=O)c1cnc(NCCNC(C)=O)nc1-c1ccc(F)cc1 82141686 JTVUXCXAUTYKNC-UHFFFAOYSA-N 451.502 2.812 0 1 JFAF CNC(=O)N(C[C@@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 82173462 UZGKNPFUJPURLA-FPOVZHCZSA-N 486.613 2.852 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(C(=O)Cc2cccnc2)C[C@H]1C 95691891 WEHQYIDEIBHSFW-NXMSCROESA-N 482.581 2.615 0 1 JFAF COc1ccccc1S(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN[C@@H](C)CO2 95693334 VZMYSNMKMPUTCO-HYFFOGBASA-N 491.610 2.590 0 1 JFAF Cc1cc2c(-c3nc4c(c(C5(S(C)(=O)=O)CCOCC5)n3)OC[C@H]3COCCN43)cccc2[nH]1 218189284 INUXMRVGOVVKPL-MRXNPFEDSA-N 484.578 2.581 0 1 JFAF CC(C)N1CCN(CCNC2CCN(c3nnc(-c4cc5cc(F)ccc5[nH]4)o3)CC2)CC1 618011801 OLWCLYATNFJDHR-UHFFFAOYSA-N 455.582 2.941 0 1 JFAF Cc1c([C@]2(C)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cnn1-c1ccc(Br)cc1 963215812 NCFUMSABEFCXFX-SFYKDHMMSA-N 495.381 2.688 0 1 JFAF COc1ccc(C(=O)N[C@@H](Cc2ccc3cc(OCCCN4CCNCC4)ccc3c2)C(=O)O)cc1 1772600917 SJOABAFHIVMZBI-SANMLTNESA-N 491.588 2.948 0 1 JFAF CNC(=O)N[C@@H]1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)C1 1857569540 AVFHBTODDUNHNL-OAHLLOKOSA-N 492.609 2.575 0 1 JFAF CCN(CC)C(=O)c1cc2c(N3CCOCC3)nc(-c3c[nH]c(=N)cc3C(F)(F)F)nn2c1 1911583753 SRLJNLWAHPRZNG-UHFFFAOYSA-N 463.464 2.541 0 1 JFAF CC=C1CN2[C@H](CO)C[C@@]34C(=Nc5ccccc53)[C@@]2(C)C[C@@]1(C)[C@@]4(COC(C)=O)C(=O)OC 2356713338 FZRGCLFEXHCUSV-XAQLEQOKSA-N 452.551 2.928 0 1 JFAF O=C(CSc1nc2ccccc2n1CC(=O)N1CCCC1)NCc1ccc2c(c1)OCO2 1340506 BJQISGFBVWNWAR-UHFFFAOYSA-N 452.536 2.796 0 3 JFAF CCO[C@@H]1OC(C(=O)N2CCOCC2)=C[C@H](c2cn(C(C)=O)c3ccccc23)[C@H]1CCCO 13118555 CBXMUFQXDPUTPB-OHUGHZGNSA-N 456.539 2.909 0 3 JFAF CCOC(=O)c1c(NC(=O)N[C@@H](Cc2ccccc2)C(=O)OC)sc2c1CCN(C(C)=O)C2 13443733 VYIARGVYAVKIQJ-KRWDZBQOSA-N 473.551 2.735 0 1 JFAF O=C1c2ccc(Br)n2[C@@]2(CC(O)=NC2=O)C(=O)N1Cc1ccc(Br)cc1F 13781479 POWRTSPZPZTRHX-QGZVFWFLSA-N 499.090 2.917 0 1 JFAF CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)[C@H]1C(=O)OCC(=O)c1ccc2c(c1)OCCO2 25479935 UXUDQKRPOSGESN-OBVHCKHUSA-N 473.478 2.918 0 1 JFAF CC1(C)OCC2(CO1)CN(c1cc3c(cc1F)c(=O)c(C(=O)O)cn3C1CC1)C[C@]2(C)CN 28262270 GQFWKYIKZPPLDC-QHCPKHFHSA-N 459.518 2.728 0 1 JFAF COc1ccc2c(c1)CCN1C(=O)[C@@H]3CCC[C@H]([C@H]21)N3S(=O)(=O)Nc1ccc(F)c(F)c1 34356977 LEYPVJALVRIIQN-HKBOAZHASA-N 463.506 2.993 0 1 JFAF COc1ccc2ncc(F)c([C@H](O)CN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1 45188626 IOVRLCFTMBDNMI-JOCHJYFZSA-N 468.529 2.836 0 1 JFAF Cc1onc(-c2ccccc2)c1C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)NCCO 82197210 PNJVZVHGZSAUIZ-GOTSBHOMSA-N 477.561 2.991 0 1 JFAF CCCCO[C@H]1C[C@@H](C(=O)NCCCSC)N(C(=O)CP(=O)(OCC)OCC)C1 82220015 OELQVDVMLVOXAN-IRXDYDNUSA-N 452.554 2.908 0 1 JFAF COc1cccc(-c2ccc3c(c2)O[C@@H](CN(C)C(C)=O)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)c1 95726357 XJGBZFHRVIZGKI-DGGJZMOXSA-N 476.595 2.609 0 1 JFAF C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c1ccccc1F)O2 95732746 HDXAYIIPFHKWCX-POXRLDJUSA-N 491.585 2.795 0 1 JFAF O=C([C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@H]2N1Cc1ccccn1)N1CCC(Cc2ccccc2)CC1 95798022 PAEISNWDNWJUOK-JFIAXGOJSA-N 498.627 2.888 0 1 JFAF Cc1cc(C(=O)Nc2cccc3c2O[C@@H](CN(C)CC2CC2)[C@H](C)CN([C@H](C)CO)C3=O)n(C)n1 95862236 XBPMTYPIIKAMNA-UQNRQAKVSA-N 483.613 2.543 0 1 JFAF O=C(NCC1CC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]1N2Cc1nccs1 95879402 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CC(=O)O[C@@H](c1nc2ccccc2c(=O)n1[C@H]1C[C@@]2(OC1=O)C(=O)Nc1ccccc12)C(C)C 1857592393 AZCKWLNGUCCODX-DFIYOIEZSA-N 461.474 2.992 0 1 JFAF COc1ccccc1N1CCN(C[C@@H](O)CN2C(=O)N[C@@](C)(c3cccc4ccccc34)C2=O)CC1 1857650089 CBUWAEDOOAMJSO-PIKZIKFNSA-N 488.588 2.799 0 1 JFAF CC(C)Oc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1 13760713 VAWSEGHKZHKORD-UHFFFAOYSA-N 457.556 2.684 0 1 JFAF O=C(CCCC1CCCCC1)N[C@@H]1[C@H](O)[C@H](n2cnc3c(NC4CCCC4)ncnc32)O[C@H]1CO 27209076 RHROUUGFKNZHJA-XZFMWLAQSA-N 486.617 2.667 0 1 JFAF CCOC(=O)[C@H](CCc1ccccc1)[S@](=O)[C@@H](C)C(=O)N1[C@@H](C(=O)O)C[C@H]2CCCC[C@H]21 28755711 UOQBBOUITFIGTK-BZAUVOEUSA-N 463.596 2.932 0 1 JFAF COc1ccccc1N1CCN(CCCN2C(=O)[C@H]3Oc4ccccc4[C@@H]3N(C)C2=O)CC1 40424568 UGNZNIIHSFXBJI-GOTSBHOMSA-N 450.539 2.604 0 1 JFAF CCCn1c(=O)c2[nH]c(-c3cc(OCC(=O)Nc4ccc(F)cc4)nn3C)cc2n(CCC)c1=O 73310490 NZLUWVFBFQTKLH-UHFFFAOYSA-N 482.516 2.868 0 1 JFAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2cccc(Cl)c2)O1)Nc1ccccc1 95599146 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CS(=O)(=O)N(c1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1)S(C)(=O)=O 587608946 TZPXYRLXNXRDCP-SIKLNZKXSA-N 489.527 2.821 0 1 JFAF CCOC(=O)c1nnn(C[C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C(=O)OCC 587762415 YKBAMQYIMIJLOT-YBTHPKLGSA-N 483.338 2.983 0 1 JFAF O=C(Nc1cccc2c1OC[C@@H]1CN(S(=O)(=O)c3ccc(Cl)s3)CCN1C2=O)C1CC1 1772601289 GHAMFKMWPWTOOT-ZDUSSCGKSA-N 481.983 2.658 0 1 JFAF CC[C@H](Cc1ccc(O)c(OC)c1)[C@H](C[C@@H](O)[C@@H](CO)Cc1cc(OC)c(O)c(OC)c1)OCO 2356351577 ALQGYKFGMXDMAF-CZAYHTPWSA-N 494.581 2.630 0 1 JFAF CN(C)CCNC(=O)C[C@@H]1c2nc(-c3cccnc3)sc2C[C@@H]2[C@](C)(CO)[C@@H](O)CC[C@@]12C 2356809818 ATJWQJHXCPXAFS-PWMVDUFBSA-N 472.655 2.689 0 1 JFAF CC[C@@H]1CN(S(=O)(=O)c2c(C)noc2C)CC[C@H]1CC(=O)NCc1ccc2c(c1)OCO2 2356809940 AUHSSAGIUIAGCJ-MSOLQXFVSA-N 463.556 2.763 0 1 JFAF O=C(NC[C@@H]1CCCO1)c1ccc2c(=O)n(Cc3ccco3)c(SCC(=O)N3CCCC3)nc2c1 8680409 MRMCBRMOIYBKEA-SFHVURJKSA-N 496.589 2.661 0 3 JFAF CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21 9680378 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CN(C)C(=O)c1cccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)C5CCCC5)C[C@@H]34)cc2)c1 95793930 YXKCEKLFVCHYRF-GSLIJJQTSA-N 475.589 2.743 0 1 JFAF COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NCc3ccc(Cl)cc3)O[C@H](CO)[C@@H]1O2 95899944 YMFRBHLBWOVARH-NOOBJOLFSA-N 474.941 2.626 0 1 JFAF COc1ccccc1N1CCN(CCCCN2C(=O)[C@H]3[C@H](C2=O)[C@H]2C(=O)C[C@@]3(C)C[C@H]2C)CC1 101177615 HXUOJJQVISPVAD-LMEXRXDZSA-N 467.610 2.834 0 1 JFAF Cc1cccc(S(=O)(=O)NC2CCC3(CC2)NC(=O)N(CCOc2ccc(F)cc2)C3=O)c1 103182180 QPHQDVUCQPNNNP-UHFFFAOYSA-N 475.542 2.725 0 1 JFAF COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCC[C@@H](CO)C4)nc3n2)cc1CO 147362425 CRMNHBAADGACDH-ZWKOTPCHSA-N 479.581 2.627 0 1 JFAF CC(C)(NS(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)NC1[C@H]2CC3C[C@H]1CC(C(N)=O)(C3)C2 148528315 BYMZPSLZYUDETG-PPYBYDROSA-N 488.437 2.847 0 1 JFAF COc1cccc2cc(C(=O)[C@@H]3C(=O)C(=O)N(CCN4CCOCC4)[C@H]3c3cccs3)oc12 169690224 CPSXNUZSGKVUHX-UXHICEINSA-N 468.531 2.787 0 1 JFAF CC[C@@H]1COCCN1C[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2ncc(C(C)(F)F)cc21 219047381 VQBVIWCUEATAKI-MISYRCLQSA-N 479.616 2.591 0 1 JFAF C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@@H]2C[C@H]3O[C@@H]2[C@]1(O)O[C@H]3[C@@H](C)[C@H](C)O 238743062 OWPQRCRAFRHUIF-REVXWKCCSA-N 498.613 2.958 0 1 JFAF CCOC(=O)CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C[C@H]1C 253810697 WLPJJLLHECMMDW-CQSZACIVSA-N 475.517 2.646 0 1 JFAF CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)CN2C(=O)CSc3cc(Cl)ccc32)CC1 261087133 CUOJIYNDLPFWMR-KOMQPUFPSA-N 474.048 2.782 0 1 JFAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](CO)Cc2ccccc2)N(C(=O)CP(=O)(OCC)OCC)C1 299879294 KMRZJJZWTVMTBL-VSKRKVRLSA-N 498.557 2.759 0 1 JFAF NC(=O)c1[nH]c(=Nc2ccc3ccccc3c2)sc1NC(=O)c1ccc(Cn2cc(CO)nn2)cc1 473179080 HZZCXBALRJDSNS-UHFFFAOYSA-N 499.556 2.945 0 1 JFAF N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2cc(F)c(F)c(F)c2[nH]1 587041245 XMPJKXGGHVVOCI-XPVILTJLSA-N 498.575 2.992 0 1 JFAF CCOC(=O)c1nnn(C[C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1C(=O)OCC 587580030 GUQSYAZXHPWFLM-MZNJEOGPSA-N 481.461 2.758 0 1 JFAF CCOC(=O)c1nnn(C[C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C(=O)OCC 587762414 YKBAMQYIMIJLOT-PRWKNARSSA-N 483.338 2.983 0 1 JFAF C[C@H](F)Oc1cc(C(=O)N2CCN(C)CC2)ccc1NC(=O)c1csc2c(O)ncnc12 653859587 OKCLKDWPPBNWMD-GFCCVEGCSA-N 459.503 2.731 0 1 JFAF CN(C)C1CCN(CCn2nc(-c3ccc(NC(=O)OC(C)(C)C)nc3)c3c(N)ncnc32)CC1 653905303 ZKFMFCRZCHINQK-UHFFFAOYSA-N 481.605 2.844 0 1 JFAF CCN(C(=O)OC(C)C)c1c(N)nc(-c2nn(Cc3cccnc3F)c3ncccc23)[nH]c1=N 1857590815 NNQWERWIFGAZNC-UHFFFAOYSA-N 465.493 2.837 0 1 JFAF CNC(=N)NC[C@@H]1C[C@H]2C[C@@H](C=C[C@]2(O)C[C@H](CCc2ccc(O)c(OC)c2)OC(C)=O)[C@H]1C 2356365219 HRSPIKMHSLNOSL-ZFTWSICJSA-N 473.614 2.978 0 1 JFAF COc1cc(CCC(=O)O[C@H]2[C@H]3C4=CCCN5CCC[C@@H]([C@H]2O)[C@@]45C[C@@H](C)[C@H]3OC(C)=O)ccc1O 2356784846 QKLBNMIUTTXAQN-BFSKUWEDSA-N 499.604 2.988 0 1 JFAF CN(C)c1ccc(-c2ccnc(N[C@@H]3CO[C@@H]4[C@H](NC(=O)Cc5cccs5)CO[C@H]34)n2)cc1 2356864748 VZCRWTHVDYJGAW-OHUMZHCVSA-N 465.579 2.577 0 1 JFAF O=C(CN1CCCC[C@H](NC(=O)c2ccc(-c3ccccc3)cc2)C1=O)NCC1CCNCC1 13588644 CIPCLAWYPAQMQV-DEOSSOPVSA-N 462.594 2.580 0 1 JFAF Cc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCCN4CCOCC4)CC(=O)N32)cc1 26771652 CRNYFUWRNUEGKU-SHQCIBLASA-N 472.589 2.884 0 1 JFAF biogenic O=C(c1ccccc1)n1c(=O)c(C(F)(F)F)cn([C@H]2C[C@H](OCc3ccccc3)[C@@H](CO)O2)c1=O 28770312 FORJNONMLNLGFX-XUVXKRRUSA-N 490.434 2.583 0 1 JFAF CC(=O)N1c2cc(S(=O)(=O)N3CCN(c4ccccn4)CC3)c(Br)cc2C[C@@H]1C 44139571 DYGPXRKCSJYJTO-AWEZNQCLSA-N 479.400 2.653 0 1 JFAF O=C(c1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1)N1CCN(S(=O)(=O)c2cccs2)CC1 72116145 RBCPCCRXFKKGON-UHFFFAOYSA-N 480.571 2.798 0 1 JFAF CC[C@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)C1CCC1)CC3 82201409 RYTMXJODUHIKDL-HNNXBMFYSA-N 465.554 2.832 0 1 JFAF CN(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O)C(=O)c1ccccc1 82213181 DOZXITAMJOLKFX-NGSHPTGOSA-N 499.652 2.745 0 1 JFAF COc1ccccc1S(=O)(=O)N[C@H]1CC[C@@H](CCn2cc(C3CCCCC3)nn2)O[C@H]1CO 95677400 HBWIVVUPODMQBV-IPJJNNNSSA-N 478.615 2.612 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2OC[C@H](C)NC[C@H]1C 95679968 BOASVKONMDYLGU-HYFFOGBASA-N 461.584 2.581 0 1 JFAF CC(=O)N(C)C[C@@H]1Oc2cc(-c3ccc(C)cc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C 95708259 NBOZAYCFOMIYAT-PNCHPQGNSA-N 460.596 2.909 0 1 JFAF CCNC(=O)[C@H]1[C@H]2c3ccc(-c4ccccc4F)c(=O)n3C[C@@H]([C@@H]1CO)N2CCC(F)(F)F 95879937 XQPZFRHCLMFJIA-KCUHQSDYSA-N 467.463 2.707 0 1 JFAF C[C@@H](Cc1nnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)s1)c1ccccc1 96173907 JMOLHHAEPSINPQ-KUTLFLCPSA-N 491.009 2.643 0 1 JFAF CCOC(=O)C(=O)NCC1CCC(c2cc3n(n2)CCN3S(=O)(=O)c2cccc(Cl)c2)CC1 96910679 RFWODWOKNYVICA-UHFFFAOYSA-N 495.001 2.699 0 1 JFAF COc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H]2C[C@@H]2c2ccccc2)C3(C)C)nc(OC)n1 115987924 QGPCGIJRHLKXAP-HIFRSBDPSA-N 450.503 2.672 0 1 JFAF CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(CCc4ccc(C(F)(F)F)cc4)C[C@H]3N2C1=O 169307021 CBUKBSAVVSVBEX-ORDMVQLLSA-N 480.575 2.816 0 1 JFAF COC(=O)C1=NN(c2cccc(Cl)c2)C(=O)C[C@@]12N[C@H](C(=O)O)Cc1c2cnc2ccccc12 963225400 DGWYQVDYNHIEKW-CYFREDJKSA-N 478.892 2.648 0 1 JFAF COc1ccc(C[C@H](NC(C)=O)C(=O)N2CCC[C@@H]2C(=O)NC2C3CC4CC(C3)CC2C4)cc1 1857645652 AOPKFZBSZKJKOY-CXRIRCJNSA-N 467.610 2.674 0 1 JFAF COC(=O)[C@]1(C)[C@H](O)CC[C@]2(C)[C@@H]3CC[C@H](CC(=O)OCCN(C)C)[C@H](C)[C@@H]3C(=O)C[C@@H]12 2356380740 PGXVHINAGNBIAC-OTLGVMGTSA-N 451.604 2.689 0 1 JFAF COc1ccccc1-c1ccc(S(=O)(=O)N[C@H]2CCN(Cc3cccc(C(=N)N)c3)C2=O)cc1 13800263 WAKHYEXESZKKAD-QFIPXVFZSA-N 478.574 2.726 0 1 JFAF CCCCc1cc(=O)oc2cc(C)cc(OCC(=O)NCC(=O)N[C@H](C(=O)O)[C@H](C)CC)c12 15955917 GCNFIIVKIOMQFP-CMJOXMDJSA-N 460.527 2.555 0 1 JFAF biogenic CC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCc1ccccn1 27410601 JGMRVBHBMAPFGQ-YADHBBJMSA-N 482.581 2.545 0 1 JFAF Nc1cc(CN2CC[C@@H](NC(=O)CNC(=O)c3cc(C(F)(F)F)ccc3N)C2)ccc1Cl 29125689 BMCUQLLRSDQFOU-CQSZACIVSA-N 469.895 2.644 0 1 JFAF COc1ccc2nccc([C@@H](O)CN3CCC(NCc4ccc5nc[nH]c(=O)c5c4)CC3)c2c1 45301605 BUBDTAGEZLFDJN-VWLOTQADSA-N 459.550 2.768 0 1 JFAF O=C1CC2(CCN(c3ccc(C(=O)NC[C@H](O)c4ccccc4)nn3)CC2)Oc2ccccc2N1 71319022 MDWNFVVVDDPHLK-NRFANRHFSA-N 473.533 2.700 0 1 JFAF COc1cc(-c2nc(N3CCC[C@@H](C(N)=O)C3)ncc2-c2ncc(C)o2)cc(OC)c1OC 82167082 FBWDDWDMMVGCJN-CQSZACIVSA-N 453.499 2.835 0 1 JFAF CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1[C@@H](C)CC 82237040 HCDPKBMYSZZKTA-DQLDELGASA-N 479.021 2.766 0 1 JFAF COc1ccccc1-c1ccc2c(c1)[C@@H]1[C@@H](CCN1S(=O)(=O)c1cn(C)cn1)[C@@H](CO)N2 95878272 FQPXURNCRQIZEV-WGGBDISSSA-N 454.552 2.634 0 1 JFAF CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4ccc(F)c(F)c4)cc3C(=O)N2C)O1 95888897 DLOPSSMXAYDQAW-DLVCFXQMSA-N 473.476 2.734 0 1 JFAF O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccncc1 95900661 MZEYKMYWBLWBBR-FZIATNMDSA-N 451.523 2.521 0 1 JFAF COc1ccc(C(=O)C(=O)N2[C@H]3CCC[C@H]2[C@@H]2c4c(cc(OC)cc4OC)CCN2C3=O)cc1 169353927 JIVOOUMBLXKLOX-SXWKCWPCSA-N 464.518 2.784 0 1 JFAF CC(C)(O)[C@@H]1CC(=O)[C@]2(C)[C@H](CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]432)[C@@]1(C)[C@H](O)CC(=O)O 238757807 OZOFRBKHLATMMU-PYBLIKQVSA-N 490.549 2.640 0 1 JFAF CCCCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COC)cc(Br)c21 299839285 SDEQMNUREZLDJE-LBPRGKRZSA-N 459.362 2.578 0 1 JFAF CCCCO[C@@H]1C[C@@H](C(=O)NC[C@@H](O)c2ccccc2)N(C(=O)CP(=O)(OCC)OCC)C1 299878953 JZHCEAJDLRJCJI-QHAWAJNXSA-N 484.530 2.889 0 1 JFAF NC(=O)c1[nH]c(=Nc2ccc3ccccc3c2)sc1NC(=O)c1ccc(CNCCO)cc1 473164992 MRRFDSXTQKJXMB-UHFFFAOYSA-N 461.547 2.895 0 1 JFAF COc1ccccc1NS(=O)(=O)c1ccc2[nH]c(-c3ccc(S(=O)(=O)N(C)C)o3)nc2c1 586930766 GLDUYMPZEGKSJT-UHFFFAOYSA-N 476.536 2.883 0 1 JFAF COCCNC(=O)c1cccc(NC(=O)CCc2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)c1 587231185 MLDDDLLGNNNWDY-UHFFFAOYSA-N 470.839 2.924 0 1 JFAF COC(=O)c1cc([C@]2(C(O)O)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)ccc1O 587354837 VYENBKCIBUECET-YKSBVNFPSA-N 454.406 2.589 0 1 JFAF COc1cc2c3c(c1)O[C@@]1(c4ccccc4C(=O)c4ccc(S(=O)(=O)O)c(N)c41)[C@@H](C2)C3=O 587450884 VRHCWLTWFIUPAL-FYSMJZIKSA-N 463.467 2.760 0 1 JFAF Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3c(O)ncnc3[nH]2)cc1 587953696 PHWGKQCNBKGMJB-ROUUACIJSA-N 476.445 2.884 0 1 JFAF CSCC(C)(C)[C@@H]1c2ccccc2C[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)N1C(C)=O 961789110 RFLVALDLVZAPRZ-VABKMULXSA-N 483.634 2.809 0 1 JFAF CCOC(=O)C(C(=O)OCC)[C@]1(CCC(F)(F)F)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963491992 OUCJZDBSWMFQKC-VBKZILBWSA-N 461.433 2.580 0 1 JFAF Nc1ncc(-c2ncccc2OC(F)(F)F)nc1C(=O)Nc1ncccc1N1CC[C@H](N)[C@H](F)C1 1772633712 SUKUYCBPKLCSMU-NEPJUHHUSA-N 492.437 2.542 0 1 JFAF COc1cc2c(=NC3CCN(C)CC3)nc(N3CCCN(C)CC3)[nH]c2cc1CC[C@H]1CCCCN1 1857553561 NYDFIFBPOWTDSS-JOCHJYFZSA-N 495.716 2.783 0 1 JFAF COCCNC(=O)C[C@@H]1c2[nH]c(=Nc3cccc(O)c3)sc2C[C@@H]2[C@](C)(CO)[C@@H](O)CC[C@@]12C 2356317595 DWSAVMVUKABSNK-PWMVDUFBSA-N 489.638 2.582 0 1 JFAF C[C@H](CCCC[C@H](O)CC(=O)O)O[C@@H]1O[C@H](C)[C@@H](OC(=O)c2c[nH]c3ccccc23)C[C@@H]1O 2356345461 RHSYRFCZUCKPGK-ITKQWIMMSA-N 463.527 2.990 0 1 JFAF CC=CC=CC=CC(=O)N[C@H](C(=O)N[C@H](C(=O)[C@H]1C(=O)NC(=O)[C@@H]1C)C(C)(C)C)c1ccccc1 2356632894 JTRCEEDCNBSKLP-SPAWWWTRSA-N 479.577 2.541 0 1 JFAF CC(=O)OCC(C)=CC(=O)O[C@@H]1C[C@@H](C)C2=CC[C@@](C)(C=C3OC(=O)C(COC(C)=O)=C31)O2 2356691572 OQJIZQWPTRMVNH-PMCQGFSISA-N 460.479 2.811 0 1 JFAF COc1ccc(C)cc1NC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cc21 8619026 CTAICGICVAAZRM-UHFFFAOYSA-N 475.592 2.866 0 3 JFAF O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)[C@H]1CCCN1S(=O)(=O)c1ccccc1F 16045171 IZBSRSLPILHECV-HXUWFJFHSA-N 495.598 2.792 0 3 JFAF C[C@@H]1C(=O)N(C(=O)C2CC2)[C@H]2CCN(C(=O)[C@@H]3CCCN3C(=O)Nc3cccc(Cl)c3)[C@H]12 13527881 SVDUIWWJRSCMFG-ZQEOTTOMSA-N 458.946 2.721 0 1 JFAF COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@]32OC(C)=O)OCO4)cc(OC)c1OC 14435348 BHVAPNQLLDELLV-BXKTYXQLSA-N 456.447 2.604 0 1 JFAF biogenic CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)[C@H](F)c3ccccc3)C4)cc2)CC1 14951631 NYMXQEKCEGCXNT-JOCHJYFZSA-N 462.529 2.967 0 1 JFAF CN1CCN(CCCNC(=O)[C@H]2c3ccccc3C(=O)N(C)[C@@H]2c2cn(C)c3ccccc23)CC1 20154138 REONWTCYZMERHN-IZZNHLLZSA-N 473.621 2.843 0 1 JFAF CC[C@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(F)cc1c2C[n+]1ccccc1 29127212 RQKGOJUVJDRXFV-MHZLTWQESA-N 472.496 2.945 0 1 JFAF CCCC[C@H](C)[C@@H]1CC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C)C(=O)N[C@H]([C@@H](C)CC)C(=O)O1 44418965 VEELKRGSLCNVAR-CLSPMLFPSA-N 487.641 2.891 0 1 JFAF biogenic COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)n(C1CCCC1)c(=O)n2C 59050018 UAOWTFIVVQGWMX-UHFFFAOYSA-N 479.585 2.821 0 1 JFAF CN(C)CCOCCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1coc(-c2cccs2)n1 82081054 QNPPSPRKGUAKPE-SFHVURJKSA-N 457.552 2.866 0 1 JFAF O=C(NC[C@H](O)c1ccccc1)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cnccn1 82208640 GIHLGMANBJSCEL-PMVMPFDFSA-N 452.555 2.506 0 1 JFAF C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCC[C@@H]4CCCC[C@H]43)CC2)cc1 84730343 YJPRKLMOVDRCAS-GHTZIAJQSA-N 460.600 2.892 0 1 JFAF C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1 84730357 NWFPBQYIKXKLNF-UHFFFAOYSA-N 457.596 2.860 0 1 JFAF in-vivo CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)CC1CC1)O2 95837404 UCKREMIJSDYNRS-BSRJHKFKSA-N 460.619 2.707 0 1 JFAF CCNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Cc4cccs4)cc3C(=O)N2C)O1 95888303 KLQPYBDIZGKGTI-LRQRDZAKSA-N 471.579 2.836 0 1 JFAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NC3CCC3)O[C@@H]1CO2 95889200 NUNTXCOFTURKMO-YFVAEKQCSA-N 458.559 2.658 0 1 JFAF O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@H](CO)O1)NCc1cccc(F)c1 95899574 HUTRWYVIXGVVTH-IFPZXYOKSA-N 498.551 2.892 0 1 JFAF O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@H](CO)O1)NCCc1ccccc1 95899639 JHSARQROYMKJCO-NTYBTQPHSA-N 494.588 2.795 0 1 JFAF O=C(C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@H](CO)O1)NCC1CC1 95899982 TYQFRAHFUDYSNU-ZDUIBRFZSA-N 490.553 2.537 0 1 JFAF O=C(Cc1ccccn1)NCC[C@@H]1CC[C@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](CO)O1 95906961 FLNGFCNGRSDFAH-UFYCRDLUSA-N 480.487 2.879 0 1 JFAF CC(=O)NCc1cc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)ccc1F 139010245 ZYIRPOVWMLXYSJ-IRXDYDNUSA-N 494.571 2.917 0 1 JFAF CS(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4ccccc4nc3NC3CC3)CC2)cc1 144438626 CUULDUIAOUVMGD-UHFFFAOYSA-N 451.552 2.570 0 1 JFAF COc1ccccc1-c1csc2nc(N3CCNC(=O)C3)nc(N3[C@H]4CC[C@H]3COC4)c12 146493195 SYYLIJVXWMQDLD-GJZGRUSLSA-N 451.552 2.671 0 1 JFAF CC(=O)O[C@]12C=C(C)[C@H]([C@@H]3C(=O)N(OCCCN4CCN(c5ccccc5)CC4)C(=O)[C@H]31)[C@H](C)C2 253667944 TWMICGSNKYQXQR-ZDLOCFOUSA-N 481.593 2.649 0 1 JFAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)N(CC(=O)N(C)C)c2ccc(Br)cc21 587371341 KKKBMDBPCBAABE-NRFANRHFSA-N 458.312 2.635 0 1 JFAF CCN(CC)c1ccc(-c2nn(C(=O)[C@H]3CCCN(S(C)(=O)=O)C3)c(=O)c3ccccc23)c(O)c1 587667439 IYWIAFBWJZTNDG-KRWDZBQOSA-N 498.605 2.927 0 1 JFAF CS(=O)(=O)c1ccc(C2CCN(CCc3cnn(-c4nccc5c(O)ncnc45)c3)CC2)cc1 653746443 VEDMWPYTXDSWTP-UHFFFAOYSA-N 478.578 2.742 0 1 JFAF COc1cc(-c2nnc(SCC(=O)NCc3ccc(Cl)cc3)n2N)cc(OC)c1OC 653894785 HGPCDLQIRFGVFB-UHFFFAOYSA-N 463.947 2.747 0 1 JFAF CCc1cc(NC2CCNCC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1 1772579230 GPGXNSNEFVREBV-UHFFFAOYSA-N 498.724 2.699 0 1 JFAF Cc1c(OCCN(C)C)ccc2c3c(c(=O)oc12)CN(C(=O)c1ccc(C(=O)O)cc1)CC3 1857543406 VIEIBPBFDGKCSD-UHFFFAOYSA-N 450.491 2.939 0 1 JFAF NC(=O)C1CCN(c2nc3ccccc3nc2S(=O)(=O)c2ccc(Br)cc2)CC1 1857597760 SFTPHQVJCSGBEE-UHFFFAOYSA-N 475.368 2.927 0 1 JFAF COc1cc([C@@H]2Oc3c(OC)cc4ccc(=O)oc4c3O[C@H]2COC(C)=O)cc(OC)c1O 13400316 SWUVXRNRQZCWMH-PXNSSMCTSA-N 458.419 2.969 0 1 JFAF biogenic COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCN(C)C)C(C)C)ccc1OC 14967542 ARRBEPDQWNZWQY-KAMZKSLDSA-N 495.705 2.708 0 1 JFAF COc1ccc(OC)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCCN(C)C)CC(=O)N32)c1 26771973 IJHKUZDYCSIZBQ-ATIYNZHBSA-N 476.577 2.822 0 1 JFAF biogenic O=C(O)CCNC(=O)c1cn2c(c1-c1ccccc1)C(=O)N(CCC1CCNCC1)CCC2 27525875 CJOZDWXBXQEHMQ-UHFFFAOYSA-N 452.555 2.595 0 1 JFAF CCOC(=O)[C@@H]1Cc2ccccc2N1C(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)O 29339732 FLGOTWRAQVFSPM-QUCCMNQESA-N 454.479 2.667 0 1 JFAF CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O 35998616 VMNVOPMXUAYMNZ-QGQQZZQASA-N 462.594 2.528 0 1 JFAF O=C(NC[C@H]1CN(c2ccc(N3CCS(=O)(=O)CC3)c(F)c2)C(=O)O1)c1ccc(Cl)s1 38403408 AHQZLOQYCWPLBA-ZDUSSCGKSA-N 487.962 2.531 0 1 JFAF CC1(C)C(=O)C=C[C@@]2(C)C1=C(O)C(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](C3=C[C@H](O)OC3=O)C[C@H]3O[C@]321 39182648 UFLBAMXRHVHVFS-GGGOIBJDSA-N 454.519 2.934 0 1 JFAF CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CNC(C)C)NC(=O)c1ccc(OC)c(OCCCOC)c1 56836692 UZGIBNFOFCCMRH-HJNYFJLDSA-N 495.661 2.510 0 1 JFAF C[C@H](N)[P@](=O)(O)C[C@H](CCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O 58513612 UYHGJXBEWRNPQI-NRJQMVOHSA-N 470.510 2.505 0 1 JFAF Cc1cccc2c1NC(=O)[C@@H](CC(C)C)N([C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)C2=O 82235931 JOAWXBIUEUGYHU-PWWKTKHKSA-N 496.652 2.977 0 1 JFAF COc1ccc([C@@H](C)Nc2nc(N3CCN(C(C)=O)CC3)nc3c2CN(C(C)C)C3=O)cc1 84633916 DOLIQXUWTQNSNR-MRXNPFEDSA-N 452.559 2.691 0 1 JFAF COCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3ccccc3)cc2OC[C@@H]1C 95688800 RXTVBUOGJRMDEF-YDIMBITNSA-N 497.592 2.918 0 1 JFAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc1ccccn1)[C@@H](C)CO2 95693658 FQDNKYOBJJPTQR-AXHZCLLHSA-N 484.597 2.673 0 1 JFAF C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)c1ccc3c(c1)OCO3)O2 95703604 ZYIHGPSRKRIAIN-VFGQURIFSA-N 481.549 2.836 0 1 JFAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2ccncc2)O1)NCc1ccccc1Cl 95886439 ICFOLWILIFHXGX-DWQJTFDBSA-N 459.974 2.551 0 1 JFAF O=C(NCC[C@H]1CC[C@H](NC(=O)c2ccc3c(c2)OCO3)[C@@H](CO)O1)Nc1ccc(Cl)cc1 95907801 RUOFQKQMQDQOPC-LVCYWYKZSA-N 475.929 2.919 0 1 JFAF CN(C)CCCNc1nc(-c2ccccc2NC(=O)CN2CCN(C)CC2)nc2ccccc12 96908896 KHKHAGSTZOGRAZ-UHFFFAOYSA-N 461.614 2.846 0 1 JFAF O=C(NC1(C(Cl)(Cl)Cl)Oc2ccccc2O1)OCN1C(=O)[C@@H]2C=CC=C[C@H]2C1=O 100473749 NLTWRAIVUCWRLN-GHMZBOCLSA-N 459.669 2.893 0 1 JFAF CC[C@@H](C)S(=O)(=O)Nc1ccc(C)c(Nc2ncnc3cnc(N4CCN(C)CC4)nc23)c1 166156584 QONBAPSWAYJWEQ-MRXNPFEDSA-N 470.603 2.764 0 1 JFAF O=C(Nc1ccc(C2=CCN(C(=O)[C@@H]3CCS(=O)(=O)C3)CC2)nc1)N1Cc2ccccc2C1 166243090 JWYUFXVQMWVEOF-HXUWFJFHSA-N 466.563 2.680 0 1 JFAF C[C@@H](NC1=NC=N[C@H]2C(C(N)=O)=CCC=C12)c1cccc(NC(=O)c2ccc(N3CCOCC3)cc2)c1 169700721 NWDPAGBWBJBPGW-CJAUYULYSA-N 498.587 2.977 0 1 JFAF C[C@H](NC(=O)c1c(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)cnn1C)C(F)(F)F 169701786 RSVBLYGNCRWHDC-JTQLQIEISA-N 475.435 2.554 0 1 JFAF COc1cccc(S(=O)(=O)C2CCN(c3nc4c(nc3NC(C)C)CCN(C(C)=O)C4)CC2)c1 1772588813 NBYHCUZRCFOGAJ-UHFFFAOYSA-N 487.626 2.653 0 1 JFAF Nc1ncc(-c2ncccc2OC(F)(F)F)nc1C(=O)Nc1ncccc1N1CC[C@@H](N)[C@@H](F)C1 1772610394 SUKUYCBPKLCSMU-NWDGAFQWSA-N 492.437 2.542 0 1 JFAF NS(=O)(=O)c1ccc(NCc2cn(-c3nc(C(=O)O)cs3)nc2-c2ccccc2)cc1 1772617458 VWXCWAOPUQQBGO-UHFFFAOYSA-N 455.521 2.954 0 1 JFAF CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@](C)(O)[C@](C)([C@H](CC2=CC(=O)OC2)OC(C)=O)[C@H]2CCC=C(C)[C@@]12C 2356337183 RPLOTRILOONHRJ-YXZQGKNQSA-N 492.565 2.788 0 1 JFAF CN(Cc1ccccc1)C(=O)[C@@H]1O[C@H](CCN2CCN(Cc3ccccc3)CC2)CC[C@H]1O 2356543854 UGUXZMOUYOXRIW-JIMJEQGWSA-N 451.611 2.761 0 1 JFAF COc1cccc(N2C(=O)Nc3ccccc3[C@]2(O)C(=O)N2CCN(c3ccccn3)CC2)c1 9546128 AUMNQPBHABSPTD-VWLOTQADSA-N 459.506 2.636 0 1 JFAF COc1cc2[nH]c(=O)n([C@H]3CCCN(CCCOc4ccc5c(c4)OCO5)C3)c(=O)c2cc1OC 13558915 QXUIASOSEIHLRS-INIZCTEOSA-N 483.521 2.542 0 1 JFAF O=C(CN1CCOCC1)N1CCC(CNc2nc3c(s2)CCOc2ccc(F)cc2-3)CC1 26497639 SAXWOKKGPQSRCE-UHFFFAOYSA-N 460.575 2.867 0 1 JFAF CCOCC[C@@]1(Oc2ccc(Oc3ccc(S(C)(=O)=O)cc3)cc2)C(=O)NC(=O)N=C1O 28975606 SHISYUWYQPLRTA-UHFFFAOYSA-N 462.480 2.633 0 1 JFAF NCCCC[C@H](O[P@](=O)(O)CCCCc1ccccc1)C(=O)N1C[C@H](F)C[C@H]1C(=O)O 29246428 GNLRUICVEVFNCE-QYZOEREBSA-N 458.467 2.733 0 1 JFAF COc1cccc(-c2ncc(OC)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1 33819968 FVGFORLTJSPEAU-UHFFFAOYSA-N 499.527 2.809 0 1 JFAF COc1ccccc1N1CCN([C@H](C)CN2C(=O)N[C@@H]3c4ccccc4S[C@H]3C2=O)CC1 40420919 ZSFSLJPKAANIKP-NPFVIJTESA-N 452.580 2.973 0 1 JFAF O=C(NC[C@H](O)c1ccccc1)c1ccc(N2CCC3(CC2)C[C@@H](O)c2ccccc2O3)nn1 45347529 CVZDYMNIISAMCT-YADHBBJMSA-N 460.534 2.795 0 1 JFAF O=C1c2[nH]ncc2[C@H](C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)nc2)[C@H]1C1CCOCC1 49036070 IINYOCCKMVKUCN-ROUUACIJSA-N 470.473 2.957 0 1 JFAF CCCCN(CCCC)CCNC(=O)[C@H](CSCNC(C)=O)NC(=O)c1csc(CC)n1 82071150 KLAXBNJZZCJOCC-SFHVURJKSA-N 485.720 2.649 0 1 JFAF CC[C@H](COC)Nc1nc(N2CCCN(C(=O)c3cnccn3)CC2)nc2cc(OC)c(OC)cc12 82118902 MRWGNLNYZHKFEB-QGZVFWFLSA-N 495.584 2.626 0 1 JFAF O=C(Nc1cc(F)ccc1F)N[C@@H]1CC[C@H](CC(=O)N2CCc3ccccc3C2)O[C@H]1CO 95677758 BOSRLBMZBBTOKS-UZKOGDIHSA-N 459.493 2.970 0 1 JFAF Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C)O3)cc1 95847713 MORJAVSIEMSAIZ-YZZKKUAISA-N 475.611 2.578 0 1 JFAF CNc1nc2ccccc2n1-c1nc(N2CCOC[C@H]2C)cc(C2([S@](C)(=N)=O)CCOCC2)n1 96174413 YIASZZUGUQHGBB-JTJFVBHCSA-N 485.614 2.765 0 1 JFAF O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccncc1)N1CCN(C(=O)[C@H]2CCCO2)CC1 103199147 VIORALACGZPHNF-UPWIVDSGSA-N 457.534 2.797 0 1 JFAF COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N(CCO)C(C)C)nc3n2)cc1CO 138935589 WEOVBEAUCSCNBU-KRWDZBQOSA-N 467.570 2.625 0 1 JFAF Cn1nc(-c2ccc(S(=O)(=O)Nc3ccccc3S(N)(=O)=O)s2)cc1C(F)(F)F 142023826 LIEOFMOIVIYZGG-UHFFFAOYSA-N 466.488 2.616 0 1 JFAF COc1cc(/C(C)=C/C(=O)N2CCN(C3=NC(=O)[C@H](c4ccccc4)O3)CC2)cc(OC)c1OC 169346484 SYHRFHLXTIQVSX-IOUNIBQOSA-N 479.533 2.914 0 1 JFAF C[C@@H](C1CC1)N(Cc1nc(=O)c2c([nH]1)CCOC2)C(=O)CN1CCC(C(=O)c2ccc(F)cc2)CC1 208810340 KGBRRRXNQADTEZ-KRWDZBQOSA-N 496.583 2.704 0 1 JFAF COc1cc([C@@H]2CC(c3ccc(Cl)cc3)=NN2)ccc1Oc1nc2c(c(=O)n(C)c(=O)n2C)n1C 299866601 PCXZWKIMPVXOMF-KRWDZBQOSA-N 494.939 2.864 0 1 JFAF Cc1cccnc1-c1ccc2c(c1)CC[C@H](CNS(C)(=O)=O)N2C(=O)c1ccc(O)cc1O 653663462 RRVGEDSKKYXEEQ-GOSISDBHSA-N 467.547 2.979 0 1 JFAF O=C(O)CSc1ccc2c(c1)NC(=O)[C@]21N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962980377 UJUBNTBMXRXIDH-DJJJIMSYSA-N 454.838 2.590 0 1 JFAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccc(F)cn2)C[C@H]1c1ccc(F)c(F)c1 1772574534 UOGDPSJQXZGRGE-IBGZPJMESA-N 453.486 2.714 0 1 JFAF CNC(=O)COC1=C(C)CCC(Nc2ncc(F)c(Nc3cccc(C(=O)NOC)c3)n2)=C1 1772638895 GCKOKWAYKBKPAK-UHFFFAOYSA-N 456.478 2.777 0 1 JFAF Nc1ccccc1NC(=O)CCCCCNC(=O)CN1C(=O)C2(OCCO2)c2cc(Cl)ccc21 1772650600 VWWVZUSEPYTCGH-UHFFFAOYSA-N 486.956 2.784 0 1 JFAF COc1ccc(CN2CC3(C2)C(=O)N(Cc2ccccc2F)C(=O)[C@H]2C[C@H](O)CN23)c2ccccc12 2356414758 PWQKDNOAKFONQA-GBXCKJPGSA-N 489.547 2.546 0 1 JFAF CCn1cc(C(=O)NCc2ccccn2)c(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc21 4056998 NZAABZZVWXTTTF-UHFFFAOYSA-N 454.552 2.521 0 3 JFAF O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccc(F)cc2)[C@@H]1C(=O)c1cc2ccccc2o1 1867352 PCXBIPHJTWTSRQ-YADHBBJMSA-N 450.466 2.856 0 1 JFAF CCN(C(=O)C1=CCC[C@@H]1C(=O)NCc1ccc(C(=N)N)cc1)c1cc(OC)cc(OC)c1 13493917 ZYNLHKRATRATAC-NRFANRHFSA-N 450.539 2.994 0 1 JFAF COc1ccc(Cn2cc3c(=O)n(C)c(=O)n(CC(C)C)c3c2)cc1I 13603271 PKNHPFQCOIEGGQ-UHFFFAOYSA-N 467.307 2.819 0 1 JFAF O=C(O)C(CCCCn1cnc2c1NC=NC[C@@H]2O)(Cc1ccccc1C(F)(F)F)C(=O)O 13807762 JURPGHQCHGTKLD-HNNXBMFYSA-N 468.432 2.958 0 1 JFAF Cn1cc(S(=O)(=O)N2CC(CNC(=O)c3ccc(Cl)cc3Cl)(c3ncccc3F)C2)cn1 40414347 UHWRJPPBIZCUDS-UHFFFAOYSA-N 498.367 2.633 0 1 JFAF Cn1cnc(S(=O)(=O)N2CCCCN3[C@H](C2)[C@H](c2ccc(-c4cccc(F)c4)cc2)[C@@H]3CO)c1 95875355 NIEHLNNTFMISKN-CUYJMHBOSA-N 484.597 2.840 0 1 JFAF Cc1ccccc1S(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)O)O[C@@H]1CO2 95893232 RXPZKEATMSRBBD-YVWKXTFCSA-N 474.535 2.651 0 1 JFAF O=C1C(=O)N(CN2CCOCC2)[C@@H](c2ccc(Br)cc2)[C@@H]1C(=O)c1ccccc1 105923619 MGUCWTPCCYOFBH-MOPGFXCFSA-N 457.324 2.690 0 1 JFAF CCOC(=O)N[C@@H]1Cc2ccc(OCCNS(=O)(=O)c3cn(C)cn3)cc2[C@@H]1Cc1ccccc1 114195974 QKFWCNISSZNCLY-XZOQPEGZSA-N 498.605 2.775 0 1 JFAF O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@H]([C@H]3CNC(=O)O3)CC2)C1 149115106 VCDLTPHTOBRAES-ACWOFJMJSA-N 492.502 2.528 0 1 JFAF COc1cc(C2=C(c3cn(CCN4CCOCC4)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC 198594364 BWYFZMARRPMNBE-UHFFFAOYSA-N 491.544 2.567 0 1 JFAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(-c4ccc(C(=O)Nc5cccnc5)s4)nc23)N1 205021795 BUBFDSINQMUVNG-PXNMLYILSA-N 486.517 2.860 0 1 JFAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(NCc4cc(F)ccc4Br)nc23)N1 205025320 SHWPAOJLUMUDNG-UUASQNMZSA-N 486.305 2.998 0 1 JFAF C[C@H]1[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)CC[C@@H](C)C(=O)[C@@](C)(O)CC=C[C@H]3[C@@H]2O[C@]12C 253671022 FMJRYCBPDIIEAZ-GGHORSJVSA-N 481.589 2.745 0 1 JFAF Cc1cc(S(N)(=O)=O)ccc1OCc1nc2c(I)cnc(Cl)c2[nH]1 586930123 MFZDLBPYQRNHOC-UHFFFAOYSA-N 478.699 2.751 0 1 JFAF CCOc1ccccc1[C@@](N)(c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)C(F)(F)F 587093643 WVUSSAGKWAGWKQ-HXUWFJFHSA-N 484.500 2.747 0 1 JFAF COc1cc(-c2ccccc2C(F)(F)F)nn1-c1ccc(S(=O)(=O)N2CCOCC2)cn1 587863353 HHKNRHXPTORVRZ-UHFFFAOYSA-N 468.457 2.983 0 1 JFAF Cc1sc2c(c1C)[C@]1(CS(=O)(=O)N2C)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962955813 AAEFFUYPIDWZIQ-SGTLLEGYSA-N 462.927 2.919 0 1 JFAF Cc1ccc(C(=O)N2C[C@@H](C)OC[C@H]2Cc2cc(-n3nccn3)ccc2F)c(-n2nccn2)c1 1772613234 MRMSRUZHMOGZGF-YLJYHZDGSA-N 461.501 2.768 0 1 JFAF C[C@H]1CO[C@@]2(O[C@@H]3C[C@@]4(O)[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@]3(O)[C@H]2C)[C@H](O)C1 2356332065 ACGOWVMZBJLEQS-INOVYGCESA-N 462.627 2.915 0 1 JFAF COc1ccc(CNC(=O)[C@@H]2CCC[C@H](NC(=O)Nc3c(C)noc3C)CN(C)C(=O)C2)cc1 2356628954 LZVTYPRLBVUYCE-MOPGFXCFSA-N 471.558 2.755 0 1 JFAF C[C@H](O)[C@@H]1C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1N(C)S(=O)(=O)c1ccccc1 61924220 QLJCFNHXABNXMS-JNHSIYEJSA-N 453.564 2.684 0 3 JFAF CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N3CCC[C@H](C)C3)c21 4757977 VIFJFMFBAYDYRP-ZDUSSCGKSA-N 457.390 2.780 0 1 JFAF COC(=O)C[C@H](NC(=O)OCc1ccccc1)[C@@H](C(=O)OCc1ccccc1)C1(C)OCCO1 5835529 SIYJQKOVDXWZSG-UNMCSNQZSA-N 471.506 2.967 0 1 JFAF c1cn(-c2ccc(Oc3nnnn3[C@@H]3CO[C@@H]4[C@@H](NCC5CCCCC5)CO[C@@H]43)cc2)cn1 36365041 XDSAZNGAPKCLGD-DXBBTUNJSA-N 451.531 2.528 0 1 JFAF biogenic Cc1c2c(n3c1CCN(C(=O)CCN)CC[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O 71331967 KQWCXTQSHPPJTC-INIZCTEOSA-N 479.625 2.964 0 1 JFAF O=C(N[C@@H](COCc1ccccc1)C(=O)N[C@@H]1CCCCNC1=O)c1csc(-c2ccccc2)n1 82074152 GZTALILJSBBQRJ-RTWAWAEBSA-N 492.601 2.910 0 1 JFAF COc1cc2nc(N3CCC(C(N)=O)CC3)nc(NCc3ccc4c(c3)OCO4)c2cc1OC 82136428 CORKTBAZOHFTBY-UHFFFAOYSA-N 465.510 2.690 0 1 JFAF COCCCN(C(C)=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 82172368 ZSSJICYTRJSUAC-OAQYLSRUSA-N 459.587 2.916 0 1 JFAF O=C(NC[C@@H]1CCCO1)[C@@H]1C[C@H](O)CN1c1nc(-c2ccc(I)cc2)cs1 82194318 AEIWBBOSXDVBAA-ZOBUZTSGSA-N 499.374 2.650 0 1 JFAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1ccc(Cl)cc1)CC31CN(S(C)(=O)=O)C1 95796772 BKEQBVYQSWYCAQ-HXUWFJFHSA-N 475.998 2.892 0 1 JFAF COC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3C(=O)N2C)O1 95893188 QOIMCQVGUSYUFV-LRQRDZAKSA-N 492.525 2.570 0 1 JFAF O=C(Cc1ccccn1)NCC[C@@H]1CC[C@@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](CO)O1 95906959 FLNGFCNGRSDFAH-ZCNNSNEGSA-N 480.487 2.879 0 1 JFAF NC(=O)[C@]12CC3C[C@@H](C1)[C@@H](OC(=O)N1CC[C@@H](Nc4nnc(C(F)(F)F)s4)C1)[C@H](C3)C2 101371248 JEIBHMSJAGIVPF-KDRXXYQNSA-N 459.494 2.860 0 1 JFAF CC(=O)N[C@@H]1CC[C@@H](C(=O)N[C@H](C)CC(=O)N2CC[C@](O)(c3ccc(Cl)cc3)C(C)(C)C2)C1 141412575 ZDJYWQCDNKSYCH-JEYXGXKBSA-N 478.033 2.986 0 1 JFAF Cc1ccc(-n2nc(-c3ccc(S(C)(=O)=O)nc3)cc2NC(=O)c2cnn3cccnc23)cc1 145899599 KLETVONMDUALFI-UHFFFAOYSA-N 473.518 2.941 0 1 JFAF C[C@H]1Oc2nc(cnc2N)-c2cc(S(C)(=O)=O)ccc2CN(C)C(=O)c2ccc(F)cc21 169352673 YNONWHZLPLWALE-GFCCVEGCSA-N 456.499 2.994 0 1 JFAF CO[C@@]1(C)C[C@H](N)CCN(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)C1 169699317 DTVNMOHXOFYCGH-IPQOISQHSA-N 491.568 2.989 0 1 JFAF COc1ccccc1N1CCN([C@@H](C)CCN2C(=O)N[C@H]3c4ccccc4N(C)[C@H]3C2=O)CC1 195237960 FDMDECVFGKSBKB-GKVQRAMASA-N 463.582 2.707 0 1 JFAF C[C@H]1CN(c2ncc([C@H](O)CO)cc2F)CCN1C(=O)Nc1nc2cc(F)c(F)cc2s1 206129003 PLPNXVMXQNODJV-MGPLVRAMSA-N 467.473 2.877 0 1 JFAF COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H](C)[C@H](O)c3ccccc3)N(C(=O)c3cnccn3)C2)c1 299887704 ZHDRNHANZCTUPJ-KGEBQXBDSA-N 490.560 2.523 0 1 JFAF COC(=O)c1cc2nc(-c3cc(S(=O)(=O)NC4CC4)ccc3Br)[nH]c2cn1 586951017 GPCPAUDZAYOOJB-UHFFFAOYSA-N 451.302 2.615 0 1 JFAF COC(=O)CC[C@H](N)c1nc2ccc(C(=O)Nc3ccc(CCN4CCN(C)CC4)cc3)cc2[nH]1 587259337 JITXHCBSDWNPPQ-NRFANRHFSA-N 478.597 2.558 0 1 JFAF CCn1ncc2c(F)cc(C(=O)Nc3nnc(C4(C)CCN(C(=O)[C@@H](C)O)CC4)s3)cc21 653845425 XTLUAYYIQIKKGV-GFCCVEGCSA-N 460.535 2.560 0 1 JFAF COC(=O)C1CCN(C(=O)[C@H]2CN3CC[C@H]2C[C@@H]3Cn2cc(CSc3ccccc3)nn2)CC1 8635767 HOECWZJESZCSHF-WPYKKVEZSA-N 483.638 2.692 0 1 JFAF biogenic COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc5nonc5c4)CC3)CN(C)[C@@H]1C2 28950344 NBFNAWPEIHEEBP-KHCICDEESA-N 461.566 2.615 0 1 JFAF O=C(N[C@@H](C(=O)N1CCC(CN2CC[C@H](O)C2)CC1)c1ccccc1)c1ccc2cc[nH]c2c1 28957261 BIZZGFVWGVGNGU-UKILVPOCSA-N 460.578 2.944 0 1 JFAF COc1cc(Nc2nc(NCc3ccc(C(=O)O)cc3)n3ccnc3c2C(N)=O)cc(OC)c1 40933469 XLQAOMGZOHXTTH-UHFFFAOYSA-N 462.466 2.899 0 1 JFAF CN(C)CCOc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CO)Cc2ccccc2)cc1 72113367 OYEFWCOFPMLVPR-BDYUSTAISA-N 489.616 2.688 0 1 JFAF COc1cccc(CNc2nc(N3CC[C@H](NC(C)=O)C3)nc3cc(OC)c(OC)cc23)c1 82126835 ISCVDDGTCKJCIC-KRWDZBQOSA-N 451.527 2.983 0 1 JFAF COCC(=O)N1CC2(C1)CN(Cc1cc(F)ccc1F)[C@@H](CO)c1c2c2ccc(OC)cc2n1C 95868690 UFETYLIIACHYBU-QFIPXVFZSA-N 485.531 2.741 0 1 JFAF O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1cccnc1 95868925 DHGFWEOLEBSQAS-VUHNXCBZSA-N 480.565 2.847 0 1 JFAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccc(F)cc2)O1)NCCc1ccccc1 95886915 BWMXSZLUKAQIJF-NEWJYFPISA-N 485.556 2.716 0 1 JFAF CN1CCN(CCCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccsc2)CC1 104215682 ZXUSUYSLOCISED-FYYLOGMGSA-N 455.628 2.660 0 1 JFAF C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc(F)c(C(=O)O)c3)nc2n1 169011162 UZXSEOHHYLUPHM-GJZGRUSLSA-N 467.501 2.979 0 1 JFAF CC(C)(C)NC(=O)[C@H]1N(c2cccnc2)C(=O)[C@@H]2[C@@H](C(=O)Nc3ccccc3)[C@]3(C)C=C[C@@]12O3 195390271 CXXRAQWRKZUDLF-MMEPBXMFSA-N 460.534 2.680 0 1 JFAF CN1CCC2(CC1)C(N)=N[C@](C)(c1cc(NC(=O)c3ccc(Cl)cn3)ccc1F)CS2(=O)=O 214139722 WPNWEQRBZCRLHY-NRFANRHFSA-N 493.992 2.592 0 1 JFAF CC(C)(C1=N[C@](C)(C(=O)O)CS1)[C@H](O)[C@@H]1CS[C@H]([C@H]2CSC(c3ccccc3O)=N2)N1 238765664 JHYVWAMMAMCUIR-UIKWXMKYSA-N 481.665 2.661 0 1 JFAF N[C@@H](CO)COc1c(Cl)cc(-c2nc(N3CCN(C(=O)C4CCCCC4)CC3)no2)cc1Cl 299833033 HESBVDQCDNMVTD-INIZCTEOSA-N 498.411 2.971 0 1 JFAF CN1CCN(c2ccc3nc(-c4ccc(C(=O)N5CCOCC5)cc4)c(-c4ccncc4)n3n2)CC1 653762384 PTFDQIBTFLXUAW-UHFFFAOYSA-N 483.576 2.683 0 1 JFAF C[C@@H]1CCN(C(=O)[C@@H](N)CC(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1 653848310 PJNCIEHQIFJPSF-JPYJTQIMSA-N 470.564 2.784 0 1 JFAF COc1ccc(-n2c(C(F)(F)F)nc3c(NCCN4CCOCC4)nc(C)nc32)cc1OC 653894862 WXSIHNLWYNWWRD-UHFFFAOYSA-N 466.464 2.904 0 1 JFAF CC1(C(=O)O)CC(=O)C([C@@]2(C)N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)C(=O)C1 963171830 CBVBOBWSXLUDSO-VHSMJEAFSA-N 461.820 2.812 0 1 JFAF Cc1c(Cl)cccc1S(=O)(=O)N1CCN(c2ccc(C(=O)NCc3cccs3)nn2)CC1 1772611707 PYLRZPODNBGTAF-UHFFFAOYSA-N 492.026 2.941 0 1 JFAF Nc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3ccc(=NCC4CC4)[nH]c3c2)[C@@H](O)[C@H]1O 1857594911 HUEIOZOSEXCRNL-DAQNBYSMSA-N 458.566 2.721 0 1 JFAF COCC(=O)Nc1nc2c(s1)C[C@H]1[C@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@H]2CC(=O)NC1CCCCC1 2356305122 NUXHEXSYKWHVGD-YKQVKONSSA-N 493.670 2.983 0 1 JFAF CC[C@H](C)[C@H](C(=O)N[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)NC=Cc2ccc(cc2)O[C@@H]1C(C)C)N(C)C 2356675485 XRIQPLRHCLACFW-OTGYPNLISA-N 486.657 2.792 0 1 JFAF CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1C(C)C 82165667 XNCLTMIKEFRURC-FYYLOGMGSA-N 472.630 2.730 0 1 JFAF CCCCO[C@H]1C[C@H](C(=O)NCc2ccccc2OC)N(C(=O)CN(C)C(=O)c2ccccc2)C1 82198697 JBWJWNGGMUAUIZ-XZOQPEGZSA-N 481.593 2.870 0 1 JFAF CCCCO[C@H]1C[C@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)CCNC(=O)OCc2ccccc2)C1 82207542 AURHAMHMTLJDJC-AFXVXQJMSA-N 489.613 2.509 0 1 JFAF C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c1ccc(F)cc1)O2 95702959 SCAIVNUIPZWANK-VIOADAESSA-N 491.585 2.795 0 1 JFAF CNC[C@H]1Oc2c(NC(=O)Nc3ccc(OC)cc3)cccc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95833024 MNZQRFVQCQGZAM-CKJXQJPGSA-N 456.543 2.779 0 1 JFAF C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)Cc1ccc(C(F)(F)F)cc1 95849014 DMKVVNQLOZTLAB-SVMVAKDDSA-N 497.562 2.953 0 1 JFAF CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(CCN)ccc3N2)c(O)c2ccccc21 102216002 CVVGRHFARKYNNE-UHFFFAOYSA-N 454.552 2.815 0 1 JFAF Cc1nnc(-c2cccc(-n3nc(C(=O)N4CCOCC4)c4c3-c3ccccc3S(=O)(=O)C4)c2)o1 112942341 LHTMCCJFSUYSEF-UHFFFAOYSA-N 491.529 2.657 0 1 JFAF CCc1cc(-c2noc(-c3ccc(CN(C)CC)c(C)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO 115393283 JPBIFIXFHGQMAJ-QHCPKHFHSA-N 496.608 2.883 0 1 JFAF Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)N[C@H]2CCCN(CC(=O)O)C2)cn1 143256098 HGHPLOZJXNYTMQ-IBGZPJMESA-N 450.495 2.903 0 1 JFAF NC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CCc1ccc(NC(=O)c3cccc(O)n3)cc1-2 149685821 KKCMGJGOUZEXMT-UHFFFAOYSA-N 469.457 2.818 0 1 JFAF NC(=O)c1c(N)ncnc1N1CCC(c2nc(-c3cccc(F)c3)cn2CCN2CCCC2)CC1 219776285 DXJHAPDVEFMSCV-UHFFFAOYSA-N 478.576 2.640 0 1 JFAF COc1ccc(CC2=NN3C([C@H](CCc4ccccc4)[C@H](C)O)=N[C@H](C)[C@@H]3C(=O)N2)cc1OC 254096178 OEARZJQHCLLMGS-JJLPPOTMSA-N 464.566 2.791 0 1 JFAF C[C@H]1[C@H]2[C@@H](O[C@]13CC[C@@H](C)CO3)[C@H](O)[C@@]1(O)[C@@H]3CC=C4C[C@@H](O)C[C@@H](O)[C@]4(C)[C@H]3CC[C@]21C 255259613 POFBSVIXQGBRSP-AAYBEWPYSA-N 462.627 2.770 0 1 JFAF Nc1ncc(-c2cc([C@H]3CCN(C4COC4)C3)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F 653763588 ZRYPIAWEZZFVCL-LBPRGKRZSA-N 468.455 2.756 0 1 JFAF Cc1c2c(nn1C)C1(N[C@@H](C(=O)O)C2)C2CN(Cc3ccccc3)CC1CN(Cc1ccccc1)C2 962710032 KUIFHECQOGECEI-SGCKEVJDSA-N 485.632 2.787 0 1 JFAF CCN1C(=O)C2(CCN(c3ncnc(Nc4cccc(C(=O)NC)c4)n3)CC2)c2ccccc21 1772599595 PVDVAERILKPFAH-UHFFFAOYSA-N 457.538 2.880 0 1 JFAF C[C@@]1(c2ccc(F)cc2)NC(=O)N(C[C@@H](O)CN2CCN(c3cccc4ccccc34)CC2)C1=O 1857648726 ZBOIINMMAKPIPZ-CUNXSJBXSA-N 476.552 2.929 0 1 JFAF CN1C(=N)N[C@@]2(c3cc(NC(=O)c4ccc(OC(F)F)cn4)ccc3F)CCC[C@H]2S1(=O)=O 1857747342 KUEMKDZBSBUMIV-OXQOHEQNSA-N 483.472 2.622 0 1 JFAF CC(C)(C)c1[nH]cnc1/C=c1\nc(O)/c(=C/c2cccc([S@](=O)c3ccc(F)cc3)c2)nc1O 1911575637 XBWGAWJXFJHNCP-CKUGKBGDSA-N 478.549 2.872 0 1 JFAF O=C1[C@H]2C[C@@H](O)CN2C2(CN(Cc3ccccc3Cl)C2)C(=O)N1Cc1cccc(Cl)c1 2356464710 ATRVGACTMUOPSX-UYAOXDASSA-N 460.361 2.552 0 1 JFAF COCCNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@@H](CNS(=O)(=O)c2ccc(OC)cc2)C=C1C 2356716883 ASSIARRVJWUQBP-JQVVWYNYSA-N 452.617 2.981 0 1 JFAF CCOC(=O)[C@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)c3cc(OC)c(OC)cc3NC(=O)[C@@]12C 36387218 KJHULEKQCIORBJ-MSLJSYDBSA-N 496.516 2.808 0 3 JFAF C[C@@H](NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cnccn1)[C@H](O)c1ccccc1 4381729 OYRZAIJVIRCHNP-MHFNLWBJSA-N 460.534 2.515 0 1 JFAF CO[C@H]1COC(=O)C/C=C\[C@H](C)[C@@H](NS(=O)(=O)c2ccc(C)cc2)COC(=O)C/C=C\[C@@H]1C 8035592 PYXLMBZKGJVRMV-WCXQWMLDSA-N 479.595 2.922 0 1 JFAF COc1ccc2c(c1)[C@@H](OS(=O)(=O)O)[C@H](c1cc(/C=C/C(=O)O)cc(OC)c1O)CO2 14768457 XKGLTSPFQHSIDD-HKYAKFGFSA-N 452.437 2.544 0 1 JFAF endogenous,in-man CN(C)CC[S@](=O)c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2 14964773 PFULAOVALXOQPV-GDLZYMKVSA-N 450.582 2.734 0 1 JFAF CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NCCN 16051593 QPXXBNKMAHUXBB-PMACEKPBSA-N 486.560 2.684 0 1 JFAF in-vivo CCOC(=O)[C@H](CCOc1ccc2c(c1)CN1CC(=O)N=C1N2)C(=O)N(C)C1CCCCC1 26274021 BJHZUUZWVUANNB-LJQANCHMSA-N 456.543 2.550 0 1 JFAF COc1ccc2c3c1O[C@@H]1[C@]34CCN(C)[C@H](C2)[C@]42C=C[C@@]1(OC)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12 31905088 HOPYOUDXKXJONB-UDRUKRDSSA-N 484.552 2.715 0 1 JFAF NC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2c1CCc1ccc(NCc3ccccc3)cc1-2 34395323 SIPVYDOBPAHQFM-UHFFFAOYSA-N 473.558 2.996 0 1 JFAF COc1ccc2c(c1)C[C@]1(C2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O 34827239 RUECLLVDBCIZOB-YGFVOSGVSA-N 473.569 2.929 0 1 JFAF COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N3CC(CN)C3)c3ccccc32)c2ccccc12 49037225 DVVPUVMWZHQFNZ-HXUWFJFHSA-N 451.548 2.558 0 1 JFAF CCOC(=O)CN1CCN(c2nc(NCCc3ccccc3)c3cc(OC)c(OC)cc3n2)CC1 82127492 LNSDOICIEQVDDY-UHFFFAOYSA-N 479.581 2.987 0 1 JFAF CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1C 82236538 XYUGLTISGJBGEB-VQIMIIECSA-N 464.994 2.520 0 1 JFAF Cc1cc(OC(=O)c2ccc(OC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-])cc2)n(-c2ccccc2)n1 95556186 QKGTWTIAOYBPEL-SFHVURJKSA-N 458.383 2.564 0 1 JFAF CNC[C@@H]1Oc2ccc(NC(=O)Cc3cn(C)c4ccccc34)cc2CC(=O)N([C@H](C)CO)C[C@@H]1C 95854580 HWLKGEICWASWGJ-ANSQWYIGSA-N 492.620 2.728 0 1 JFAF CN1C(=O)c2cc(NC(=O)c3cccs3)ccc2OC[C@@H]2O[C@H](CC(=O)N3CCOCC3)CC[C@@H]21 95888540 BONYGYTVWOCACC-CUWPLCDZSA-N 499.589 2.630 0 1 JFAF CN1C(=O)c2cc(NC(=O)c3ccc4c(c3)OCO4)ccc2OC[C@H]2O[C@H](CC(=O)O)CC[C@@H]21 95891877 JQKNTGINOKOBKT-HZUJVAHNSA-N 468.462 2.523 0 1 JFAF Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CCn3cc(-c4cccc(F)c4)nn3)O[C@@H]2CO)cc1 95905233 DVIGMZYSDFWLIC-KJXAQDMKSA-N 474.558 2.670 0 1 JFAF Cc1c(Cc2ccccc2S(=O)(=O)c2ccc(F)cc2)c2c(n1CC(=O)O)CCNC2=O 205452650 QMZPPFYNOLQKII-UHFFFAOYSA-N 456.495 2.730 0 1 JFAF CNc1nc(-c2nc3ccc(N4CCOCC4)cc3n2Cc2ccccn2)cn2c(C)nnc12 209332461 VUUYIKCADVQZHC-UHFFFAOYSA-N 455.526 2.771 0 1 JFAF CC1=C2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)O/C=C/[C@](C)(O)C(=O)[C@H](C)C/C=C/[C@@H]3[C@H](O)[C@H]1C 238741451 DZPQCIIHBSGJDD-SBPLINGPSA-N 495.572 2.993 0 1 JFAF CN1[C@H]2C[C@H]3[C@@H]4C[C@@]5(O[C@@H](CO)CC5=O)O[C@]4(C)OC[C@H]3[C@@H]1Cc1c2n(C)c2ccccc12 238752195 SIUVLTXMJUQAMG-ZIBLNAGFSA-N 452.551 2.542 0 1 JFAF COc1ccc(S(=O)(=O)N[C@H](c2nc3c(Br)cnc(Cl)c3[nH]2)[C@@H](C)O)cc1 586939764 WQWGAOLRPURBEL-PELKAZGASA-N 475.752 2.783 0 1 JFAF CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5c(O)nc(N)nc5[nH]4)c3c2)cc1 586953932 TUBSXWJLBLQAQS-UHFFFAOYSA-N 493.505 2.761 0 1 JFAF CCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C(C)(C)[C@]12N[C@H](C(=O)O)Cc1cccc(F)c12 962897448 CVHLFKXBFQHMKJ-WREIHNQOSA-N 450.507 2.829 0 1 JFAF C[C@@H]1O[C@H](n2c(C3=Nc4ccc(Cl)cc4C3=O)c(O)c3cc(Cl)ccc32)[C@H](O)[C@@H](O)[C@@H]1N 2356343486 QEDDYPGFZGCYCZ-ULWJEKLZSA-N 476.316 2.937 0 1 JFAF CC=C(C)C(=O)O[C@@H]1[C@H](O)[C@@H]2C[C@]3(O)OC(=O)C(C)=C3C[C@]2(C)[C@@H](C)[C@H]1OC(=O)C(C)=CC 2356589361 GHBHBEXTUPRJOL-KTDRFGHQSA-N 462.539 2.731 0 1 JFAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@@H]1[C@H]2C 2356756445 HESWABSSQSZCQW-NXHHKQERSA-N 462.627 2.914 0 1 JFAF Cc1cc(C)cc(CC(=O)N2CC[C@]2(C)C(=O)NS(=O)(=O)c2cccc(OC(F)F)c2)c1 61896652 XMTQXLPJOFUZSN-JOCHJYFZSA-N 466.506 2.943 0 3 JFAF CC1(C)C[C@@H](NC[C@@H]2CCCO2)c2cc(C(=O)N3CCN(c4ncccn4)CC3)ccc2O1 764895 NTSQPAULNNMIOE-PZJWPPBQSA-N 451.571 2.810 0 1 JFAF CSCC[C@H](NC(=O)[C@H](C(C)C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O)C(=O)O 2138142 MLVJYJIIZBOYNA-LLJLJFOGSA-N 486.594 2.551 0 1 JFAF biogenic O=C(O)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)c1ccc(O)cc1 15957566 KLKHZCAPXXTQNS-DHIUTWEWSA-N 498.495 2.603 0 1 JFAF biogenic COc1ccc(Cl)cc1C[C@@H]1CNC(=O)CN(S(=O)(=O)c2ccc(Cl)cc2)C1=O 28894300 SOSJFTNPSZEBHV-CYBMUJFWSA-N 457.335 2.508 0 1 JFAF CN1Cc2c(N3CCOCC3)nc3sc4c(NCCN5CCOCC5)ncnc4c3c2CC1(C)C 35802725 IUXAQCNYBMAYCZ-UHFFFAOYSA-N 497.669 2.587 0 1 JFAF CC[C@H](C)[C@@H]1NCCCCCCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O 73195859 FEXYGSIUWVGOJH-JVSAHFFESA-N 458.647 2.645 0 1 JFAF Cc1cc(C)c2c(c1)C(=O)N([C@@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@@H](CC(C)C)C(=O)N2 82165244 SFNMOINEBUYBRE-GOTSBHOMSA-N 486.657 2.976 0 1 JFAF Cc1nc(Nc2ccncc2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1 84596998 YGEUMKZFYSDSFH-JMLZYGAQSA-N 464.551 2.715 0 1 JFAF CN(C(=O)Cc1ccc(-n2cnnn2)cc1)C1CCN(Cc2ccc(C(F)(F)F)nc2)CC1 84604675 JFTWHNDQPJLOQP-UHFFFAOYSA-N 459.476 2.742 0 1 JFAF CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2N[C@@H]2COC[C@H]2O)CC1 95598372 PIKLKDCPFVVYDK-QZTJIDSGSA-N 481.384 2.523 0 1 JFAF CO[C@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H](C)N(Cc2nccs2)C[C@H]1C 95692348 ILRMXYQNFGXKSX-GUXCAODWSA-N 496.655 2.521 0 1 JFAF O=C(CN1CCOCC1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(/C=C/c4ccccc4)cc3)[C@H]2C1 95874986 JROYPYNZVNVGMX-RQPKBASASA-N 475.633 2.940 0 1 JFAF COC(=O)[C@H]1[C@H]2c3ccc(-c4ccc(F)cc4)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)c1ccccc1F 95880521 RWYRONZRDHRATL-XSEFMFLKSA-N 480.467 2.771 0 1 JFAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCC(F)(F)F)O[C@@H]1CO2 95891518 RIBMTKARUZDQKE-YXJHDRRASA-N 471.476 2.874 0 1 JFAF O=C(Nc1ccc(Cl)cc1)N[C@H]1CC[C@@H](CCn2cc(C3(O)CCCC3)nn2)O[C@H]1CO 95907874 CRKZLQDDCDYEJL-FHWLQOOXSA-N 463.966 2.813 0 1 JFAF O=S(=O)(NCCCN1CCN(c2noc3ccccc23)CC1)c1cccc2scnc12 114600449 DIXICAHJOXMZSL-UHFFFAOYSA-N 457.581 2.928 0 1 JFAF N#Cc1cccn1CC[C@@H](NS(=O)(=O)c1cccc2[nH]ccc12)C(=O)N1CCCCCC1 115825347 FSSYBJXSLVWVER-OAQYLSRUSA-N 453.568 2.981 0 1 JFAF COc1ccccc1N1CCN([C@H](C)CCN2C(=O)N[C@H]3c4ccccc4N(C)[C@@H]3C2=O)CC1 169293972 FDMDECVFGKSBKB-DKLXNKCPSA-N 463.582 2.707 0 1 JFAF CCOC(=O)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)OC(=O)[C@H]1Cc2ccc(O)cc2CN1 169335090 HPYASOWAVYTFJW-RYHIXWRXSA-N 496.604 2.887 0 1 JFAF C[C@H]1CN(Cc2cc(-c3cc(NC4CC4)n4ncc(/C=C5\NC(=O)NC5=O)c4n3)cs2)C[C@@H](C)O1 205017125 JKWVBGAQCKBZDK-UCZNRXHYSA-N 493.593 2.822 0 1 JFAF C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2[nH]c(-c3ccc(-c4ncc[nH]4)cc3)nc2n1 207256549 IDOHVXBVCIPPSW-HOTGVXAUSA-N 460.542 2.860 0 1 JFAF CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)NC[C@@H](O)CC 299874589 BPWSUJMOUVKKIL-DLQQFWPKSA-N 471.466 2.701 0 1 JFAF COc1ccc2c(c1)[C@@]1(CCO2)C[C@@H]1c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 586917221 RQDUEBSDBAFZCP-FQRUVTKNSA-N 462.550 2.529 0 1 JFAF NS(=O)(=O)c1ccc2nc([C@@H]3C[C@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)[nH]c2c1 586961467 ROUYDXDUERKODC-XMCHAPAWSA-N 460.581 2.905 0 1 JFAF CCOC(=O)[C@@H]1N(C)S(=O)(=O)c2ccccc2[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587533516 WOKMSCRNZQRAPK-LADGPHEKSA-N 455.532 2.992 0 1 JFAF COc1c(CC(=O)O)c(CC(=O)O)c(OC)n1-c1nn(COc2ccccc2F)cc1Cl 587945660 LZDHJGIFYICSFC-UHFFFAOYSA-N 467.837 2.774 0 1 JFAF NC(=O)[C@@H]1CC[C@H](c2ccc(Oc3nnnn3-c3cc(F)ccc3OC(F)(F)F)cc2)N1 1857544984 XYXCNMXCJWYBLD-KGLIPLIRSA-N 452.368 2.771 0 1 JFAF C=CC(=O)N1CCN(Cc2ccc([C@H](C)N=c3nc(N4C(=O)OCC4(C)C)cc(F)[nH]3)cc2)CC1 1857612710 YJLHTBRRMXGVIS-KRWDZBQOSA-N 482.560 2.776 0 1 JFAF COc1ccc(C=Cc2ccc3c(c2)C(=O)N2CC[C@H](NC(=O)c4cnccn4)[C@@H]2C(=O)N3)cc1 2356308074 OSAKBNRRXKVYOV-JTHBVZDNSA-N 469.501 2.621 0 1 JFAF Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)[C@H](C(C)C)C(=O)N2 756028 JQUZVKMLCSRVIK-SDUSCBPUSA-N 496.652 2.896 0 1 JFAF CCOCCCn1c(S)nc2cc(C(=O)NC[C@@H]3COc4ccccc4O3)ccc2c1=O 2972159 CMHKKTGCFWZUEZ-MRXNPFEDSA-N 455.536 2.682 0 1 JFAF N=C(N)N1CCC(OCC[C@@H]2CCCCN2C(=O)[C@H](CC(=O)O)NC2CCCCCCC2)CC1 13473947 VCWGHXLLKIVRCN-UNMCSNQZSA-N 479.666 2.678 0 1 JFAF C[C@H](C(=O)N[C@H](CO)c1ccccc1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21 28824893 MTPJBVCVEZMXMP-BSDZUQITSA-N 457.530 2.973 0 1 JFAF CC(=O)c1ccc(NC(=O)OC[C@H]2OC(=O)N[C@@H]2CN2CCN(c3ccccc3)CC2)cc1 29047556 ADHPYHCSGCLCMN-FGZHOGPDSA-N 452.511 2.737 0 1 JFAF CC(=O)O[C@]12C=C(C)[C@H]([C@@H](C)C1)[C@@H]1C(=O)N(OCCCN3CCN(c4ccccc4F)CC3)C(=O)[C@@H]12 59062201 LUTVROQGKPPUEP-HNCSPNBXSA-N 499.583 2.788 0 1 JFAF CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(c2nccn2C)C3)cc1 95587146 BALVINFSPVZXGT-KRWDZBQOSA-N 476.585 2.806 0 1 JFAF CCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@@H]1C 95686938 OLOVARLONDNZHC-PONJGIIJSA-N 486.569 2.978 0 1 JFAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@@H]1CN(C)C(=O)C1CC1 95702195 XOOCBYNBPMPXEZ-YZZKKUAISA-N 472.607 2.991 0 1 JFAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)CN(C)C)CC31CCN(Cc2ccncc2)CC1 95868516 ZHACDCNJZBZTBC-HSZRJFAPSA-N 477.609 2.543 0 1 JFAF CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4C[C@@H]5CNC[C@@H]5C4)cn3)nc2n1C1CCCC1 118595234 GOBAXMJYGDOAFA-KDURUIRLSA-N 488.596 2.678 0 1 JFAF C[C@@H](c1cccc(C(=N)N)c1)[C@H]1CC(=O)N(c2ccc(-c3ccccc3S(N)(=O)=O)cc2)C1=O 139839445 DVANDAKAVGMKBS-YCRPNKLZSA-N 476.558 2.968 0 1 JFAF CC1=C(N2CCC3(CCN(C[C@@H](NC4CC4)c4ccc5c(c4C)COC5=O)CC3)C2=O)COC1=O 206801379 HEUFTEVVDQPARU-JOCHJYFZSA-N 479.577 2.604 0 1 JFAF COc1cc(/C=C\C(=O)NCCCNCCCCNC(=O)/C=C/c2ccc(O)cc2)ccc1O 238754605 KJKKIFAZRFZFCN-MGDWIPCISA-N 467.566 2.825 0 1 JFAF C/C(=C/CC[C@@H](C)[C@H]1C[C@@H](O)[C@]2(O)[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)CO 255202216 CJOKTFOWIHHNFO-AWXGUXHHSA-N 466.659 2.533 0 1 JFAF COc1cc(Cl)c(C(=O)N2C[C@H](OCc3ccccc3)C[C@@H]2C(=O)N[C@H](C)CO)cc1OC 299885154 VAEWSLUXWSUAPI-WRWLIDTKSA-N 476.957 2.654 0 1 JFAF COc1cc2nc([C@@H](NS(=O)(=O)c3ccc(CNC(C)=O)cc3)C(C)C)[nH]c2cc1OC 586932545 GREWGRKXBXUCIP-NRFANRHFSA-N 460.556 2.892 0 1 JFAF CC(=O)N[C@@H](Cc1ccc(Br)cc1)c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1 586984138 ISRYMURKYBXEOR-INIZCTEOSA-N 465.373 2.996 0 1 JFAF Cc1c(Br)cnc2nc(-c3nn(CC(=O)O)cc3I)[nH]c12 587186596 YRDNOJNTFGXIHX-UHFFFAOYSA-N 462.045 2.582 0 1 JFAF CCN(CC)c1ccc(-c2nn(C(=O)[C@H](C)N3CCOCC3)c(=O)c3ccccc23)c(O)c1 587666596 DRGASGPAICKBBK-KRWDZBQOSA-N 450.539 2.976 0 1 JFAF Nc1c([C@H]2N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c(O)nc(=O)n1Cc1ccccc1 963176086 HOXRWMXBZCELBS-GUYCJALGSA-N 494.857 2.940 0 1 JFAF O=C(C1COC1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ncon4)cn23)CC1 1857765049 BHJVEFZNWOMQJV-UHFFFAOYSA-N 478.940 2.995 0 1 JFAF CC=C(C)C(=O)O[C@H]1[C@@H](C)[C@@]2(C)CC3=C(C)C(=O)O[C@@]3(O)C[C@H]2[C@@H](O)[C@H]1OC(=O)C(C)=CC 2356589360 GHBHBEXTUPRJOL-AELWXDKRSA-N 462.539 2.731 0 1 JFAF CC1=C(C(=O)N(C)C)C[C@@H](CC(=O)NCCN2CCOCC2)C(=O)N1Cc1ccc(C(C)(C)C)cc1 61920992 GPCKNZKTCJFYAE-QFIPXVFZSA-N 498.668 2.533 0 3 JFAF CC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 765564 DCKRJMAIBBZNMP-VXKWHMMOSA-N 498.624 2.548 0 1 JFAF NC1(C(=O)N[C@@H]2CCc3ccccc3N(Cc3ccc(-c4ccccc4-c4nnn[nH]4)cc3)C2=O)CC1 26746183 GHMOFTDWCONDHO-HSZRJFAPSA-N 493.571 2.989 0 1 JFAF COc1cc2c(c(C(C)C)c1OC)C(=O)N(CSc1nnnn1-c1ccccc1)S2(=O)=O 26996336 OWTGLVSBYWVWOW-UHFFFAOYSA-N 475.552 2.697 0 1 JFAF N[C@@H](CC(=O)N1CCN2C(=O)N(c3cc(F)c(F)cc3F)C[C@H]2C1)Cc1cc(F)c(F)cc1F 64454482 HJPLQNWHGXUABF-CHWSQXEVSA-N 486.416 2.934 0 1 JFAF COc1cccc(CNc2nc(N3CCC[C@@H](C(N)=O)C3)nc3cc(OC)c(OC)cc23)c1 82125880 IDWQYTIOLIMUHQ-MRXNPFEDSA-N 451.527 2.969 0 1 JFAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC(F)(F)F)N(CCc3ccccc3)[C@@H]21 95880661 ZHSSYMXRJDXNFE-UOJGFIHCSA-N 475.511 2.766 0 1 JFAF O=C(Nc1nccs1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cncnc4)c3=O)[C@H]2N1CC1CCCC1 95881756 HGHULLBDNZJMJU-KRXUUXHPSA-N 492.605 2.554 0 1 JFAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2ccccc2F)O1)N1CCc2ccccc2C1 95885580 OUXLKRYPKBLIJD-VHCQPULKSA-N 468.569 2.910 0 1 JFAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccccc2)O1)NCc1ccccc1F 95885841 RXGXOOUJCCVMIE-YXPKMTABSA-N 471.529 2.673 0 1 JFAF O=C(Nc1ccccc1F)N[C@H]1CC[C@H](CCNS(=O)(=O)c2ccc(Cl)cc2)O[C@H]1CO 95908116 FXQPIHLBIKTXQP-XPGWFJOJSA-N 485.965 2.878 0 1 JFAF C[C@H](CCC(=O)O)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@](C)(CO)[C@@H]1C[C@@H]3O 95913336 PWSMDKBWXADYJS-HPMFNFBQSA-N 476.610 2.899 0 1 JFAF CN(C)c1ccc(-c2nc3c(c(Nc4ccc(CC(=O)O)cc4)n2)S(=O)(=O)CCC3)cn1 103259180 BAEDPCUBGJLRCN-UHFFFAOYSA-N 453.524 2.695 0 1 JFAF CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4C[C@@H]5C[C@]5(N)C4)cn3)nc2n1C1CCCC1 118584954 MUAJELARGSOWPS-GKVSMKOHSA-N 474.569 2.560 0 1 JFAF COC1CCC2(CC1)Cc1ccc(-c3cccc(S(C)(=O)=O)c3)cc1[C@@]21N=C(N)N(C)C1=O 140533272 LSFPHCQEIPLAFU-GATLKJJBSA-N 467.591 2.871 0 1 JFAF CC(C)(C)NC(=O)[C@H]1N(c2cccnc2)C(=O)[C@H]2[C@@H](C(=O)Nc3ccccc3)[C@]3(C)C=C[C@]21O3 195390288 CXXRAQWRKZUDLF-PJBIFLKRSA-N 460.534 2.680 0 1 JFAF CCN(CC)S(=O)(=O)c1ccc2nc(C[C@@H](NC(=O)OCc3ccccc3)C(=O)O)[nH]c2c1 587206768 NXWHKJRVMUKCBM-LJQANCHMSA-N 474.539 2.516 0 1 JFAF Cc1c(NS(=O)(=O)c2ccc3nc(Cc4cccnc4N)[nH]c3c2)c(=O)n(-c2ccccc2)n1C 587254289 QSZJQFYZSMEVLP-UHFFFAOYSA-N 489.561 2.730 0 1 JFAF C[C@@H]1[C@H](C(=O)O)S[C@@H]2N[C@@H](CSc3nnc(-c4ccco4)n3Cc3ccccc3)NC(=O)[C@H]21 618013038 MDQMJYYFEAMGPQ-YVUHFIDMSA-N 485.591 2.502 0 1 JFAF CC(C)Cn1ccc([C@@H]2N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)n1 963665229 GRQYZZFXCHPPKK-KMDXXIMOSA-N 462.550 2.661 0 1 JFAF OC[C@H]1C[C@@H](Nc2nc(Nc3ccc(F)cc3)nc(O)c2-c2nc3ccccc3s2)[C@H](O)[C@@H]1O 1772610875 FJQHURYHGXBHBH-OWCDTVLYSA-N 483.525 2.856 0 1 JFAF CCS(=O)(=O)CC1=C(C(=O)OC)[C@H](c2ccc(F)cc2Cl)NC(c2ccccn2)=N1 1772626751 XJLIOPATJHZRTL-SFHVURJKSA-N 451.907 2.827 0 1 JFAF CC(C)(O)[C@]12C[C@@H](O)[C@@](C)(O1)[C@H]1[C@@H](C[C@H]3[C@@H]4[C@H](O)C=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]31C)O2 2356795979 MRLWFVNWHOFFJV-ICBLMSHASA-N 462.627 2.913 0 1 JFAF COC(=O)C1=C2CCC3=C2[C@@]2(C1)[C@]1(COC(C)=O)[C@@H](OC(C)=O)C[C@H]4[C@@H](C)CN(C[C@@H]1CC3)[C@@]42O 2356862543 VBYDVWUWBREDSJ-KTGJXLEHSA-N 485.577 2.502 0 1 JFAF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)CN(Cc2cc(OC)c(OC)c(OC)c2)C(=O)[C@@]31C 2111583 LUEKGNPJXYXWGQ-AREMUKBSSA-N 479.533 2.845 0 1 JFAF biogenic CN1CCNc2nc(CCOc3cc(C[C@@H](CC(=O)O)c4ccc5c(c4)OCO5)nn3C)ccc21 3961997 QXAYHAXWXRCLTG-KRWDZBQOSA-N 479.537 2.828 0 1 JFAF COC(=O)c1cc2c3c(ccc2[nH]1)OC[C@H](CN1CCC(Nc2ccccc2)(C(N)=O)CC1)O3 13726433 TZWWOCFOYDRGRO-KRWDZBQOSA-N 464.522 2.526 0 1 JFAF CCCCN(C)C(=O)[C@H](Cc1ccc(C(=N)NN)cc1)NS(=O)(=O)c1ccc2ccccc2c1 27714209 JZVZPLSEZWZCNP-QHCPKHFHSA-N 481.622 2.777 0 1 JFAF CC(C)C[C@H](N[C@H](Cc1ccccc1)N[P@](=O)(O)CNC(=O)Cc1ccccc1)C(=O)O 28228838 ASZIDOPCXPYZCI-SFTDATJTSA-N 461.499 2.736 0 1 JFAF CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC=C2C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C 34769072 ZYXLMHXQZHELAP-SVJUWISJSA-N 462.627 2.659 0 1 JFAF CC(C)Oc1ccc(S(=O)(=O)N2CCN(c3cc(F)c(F)c(OCC(=O)O)c3)CC2)cc1 34875821 BJJRJUGQJSTREC-UHFFFAOYSA-N 470.494 2.726 0 1 JFAF CCN1C(=O)C[C@@]2(CCCN(C3CCN(C(=O)c4c(NC(N)=O)sc5ccccc45)CC3)C2)C1=O 34946608 IAFFCLRJGRDXQR-RUZDIDTESA-N 497.621 2.858 0 1 JFAF COc1cccc(CO[C@H]2C[C@H](C(=O)NC[C@H](O)c3ccccc3)N(C(=O)c3ccco3)C2)c1 82213791 WMHYJCUJCBVDRN-ZRBLBEILSA-N 464.518 2.938 0 1 JFAF O=C(N[C@H]1CCN(Cc2ccccc2)C1)[C@@H]1CN(CC2CC2)C[C@@H]1C(=O)NCCc1ccccc1 84705929 MZAVFENAPFNRBM-GMQQYTKMSA-N 474.649 2.694 0 1 JFAF COc1ccccc1CNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(C)=O)cc3C(=O)N2C)O1 95601960 CDMIQKDMUFILMN-PTLVVNQVSA-N 481.549 2.741 0 1 JFAF CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2OC[C@H](C)NC[C@@H]1C 95688120 CIHWLOZLJDNWEW-WCJKSRRJSA-N 479.574 2.720 0 1 JFAF COCC(=O)N1CC2(CCN(Cc3cccnc3)CC2)c2c(n(C)c3cc(OC)ccc23)[C@@H]1CO 95867708 IWOCERDKTBEBEC-QHCPKHFHSA-N 478.593 2.638 0 1 JFAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccccc2F)O1)NCc1ccc(Cl)cc1 95885576 WKBITZJDPTXERT-CSGUBPAMSA-N 490.959 2.935 0 1 JFAF CN(C)C(=O)c1cc2cnc(Nc3ccc(N4C[C@@H]5CC[C@H](CC4=O)N5)cn3)nc2n1C1CCC1 118587813 HBBBOMMFSYNTJJ-SJORKVTESA-N 474.569 2.854 0 1 JFAF COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]2[C@@H]1CCC[C@H]2N1CC[C@@H](O)C1 299824613 BEWAPTMRQKYOSC-KBMWQNTOSA-N 470.397 2.803 0 1 JFAF CCOC(=O)CCOCCCOCCc1nc2ccc(S(=O)(=O)N(CC)CC)cc2[nH]1 587567110 DQIGTDZQHAUCNO-UHFFFAOYSA-N 455.577 2.512 0 1 JFAF NS(=O)(=O)c1ccc(Oc2ccc(F)c(Cl)c2)c(CN2CCN(C[C@@H]3CCCN3)CC2)c1 1911578774 LARNAEMARDNWCS-KRWDZBQOSA-N 483.009 2.788 0 1 JFAF CCOC(=O)C1=CC(=CCN2C=CNC2)c2c(cc3c(c2OC)[C@@H]2C=CC[C@@](C)(O)[C@@H]2O3)O1 2356851919 QLDAIZNPYBDJAM-CDSRXRBVSA-N 452.507 2.807 0 1 JFAF O=C(NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)Nc1ccsc1 2356863702 USINHRAHRDLWRV-JPVHLGFFSA-N 467.639 2.861 0 1 JFAF CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)ccc21 4101941 IBDAORAEASALLP-UHFFFAOYSA-N 496.589 2.586 0 3 JFAF Cc1cc(C)cc(CCOCNS(=O)(=O)CCCNCCc2ccc(O)c3[nH]c(=O)sc23)c1 26963714 HEBXQOKNCREOII-UHFFFAOYSA-N 493.651 2.570 0 1 JFAF O=C(C1CCN(c2ccncc2)CC1)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 27553816 MMFQLEKDJAJTRZ-UHFFFAOYSA-N 493.427 2.594 0 1 JFAF COC(=O)CSc1nnc(Cc2csc(NC(C)=O)n2)n1NC(=O)c1ccc(Cl)cc1 28815527 LVXRFLQOPGSERY-UHFFFAOYSA-N 480.959 2.586 0 1 JFAF CC[C@@H](C)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)O 29335690 AHTSJYVJRIVIPY-PYAWSZAISA-N 476.577 2.607 0 1 JFAF CN1CCN(c2ccc(-c3cnc4c(c3)N(S(=O)(=O)c3cc(F)ccc3F)CCN4)cn2)CC1 49918335 YNBJXHBCGCJJCD-UHFFFAOYSA-N 486.548 2.794 0 1 JFAF Cn1nnc2cc([C@H](c3nnnn3Cc3ccccc3)N3CCCN(C4CCC4)CC3)ccc21 62225173 UNOBLPOTLFGCTQ-XMMPIXPASA-N 457.586 2.653 0 1 JFAF Cc1ccc(NC(=O)C2CCOCC2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O 84652520 AJHJTBVUWBAFQJ-UHFFFAOYSA-N 461.566 2.811 0 1 JFAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)C1CCCC1)[C@@H](C)CO2 95687859 MSMBJMYYGSVYEG-IEGUWTFLSA-N 489.613 2.794 0 1 JFAF CC(C)n1c(=O)c(C(=O)NC2C[C@@H]3CC[C@@H](C2)N3CCCN2CCC[C@@H]2C(N)=O)cc2ccccc21 101633603 HIGFKWYFHAAARQ-WRALFONMSA-N 493.652 2.647 0 1 JFAF CCOC(=O)[C@@H]1[C@H](c2ccccc2)N(N=O)[C@H](c2ccccc2)[C@@H](C(=O)OCC)S1(=O)=O 169301949 IZEYFRNRTHVDAW-YRPNKDGESA-N 460.508 2.744 0 1 JFAF CSCCC(=N)[PH](O)(O)C[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 169716028 ZGNFEZIOAFUHRP-PMACEKPBSA-N 478.551 2.952 0 1 JFAF Cc1ccc(N2CCN(S(=O)(=O)C[C@H]3CC[C@H](N(C)c4ncnc5[nH]ccc45)CC3)CC2)nc1 261097700 FTCVHXXIURBRGK-MXVIHJGJSA-N 483.642 2.808 0 1 JFAF O=C(NC[C@H]1CCCO1)[C@@H]1C[C@H](O)CN1c1nc(-c2ccc(Cl)c([N+](=O)[O-])c2)cs1 299878572 JHPCFNVRTMWSLD-AHIWAGSCSA-N 452.920 2.607 0 1 JFAF CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(F)c(F)c2[nH]1 586936826 OBCXKUHJZCEISK-CQSZACIVSA-N 463.915 2.949 0 1 JFAF COC(=O)[C@@H]1N(C)S(=O)(=O)c2ccccc2[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587370727 AXYIYQKZXZGZJD-RSEQLOHWSA-N 497.500 2.961 0 1 JFAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)c4c(C)cccc4O)CC3)cc21 653699384 DJXXWZURDKMNHY-UHFFFAOYSA-N 453.470 2.835 0 1 JFAF COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4C[C@H]5C[C@H]5C4)C3)cc2c1 1857548377 XCBQBVXLTSVMRX-BDTNDASRSA-N 458.562 2.981 0 1 JFAF COc1cccc(-n2nc(C(=O)NCCCCC(=O)O)nc2-c2cc(OC)c(OC)c(OC)c2)c1 1857633711 GAABLNNPBCICBS-UHFFFAOYSA-N 484.509 2.953 0 1 JFAF CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@](O)([C@@H](C)O)[C@@]5(C)CC[C@@H]43)C2)[C@@H]1O 2356615204 YYZQPDQBCGZPBO-NEQJJNKRSA-N 494.669 2.928 0 1 JFAF NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@@H]2CC(c3ccc4c(c3)OCCO4)=NO2)cc1 13489914 LRFOZLIBUQSNOB-QFIPXVFZSA-N 479.514 2.904 0 1 JFAF CCCCCCNc1nc2c(SCc3ccccc3)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 13607479 JDQLUOIMOSTKJQ-WGQQHEPDSA-N 473.599 2.722 0 1 JFAF Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)N[C@H]4CCc5ccccc54)CC3)ccc2s1 22932428 VZENFKRSMIAMNW-OFNKIYASSA-N 480.634 2.766 0 1 JFAF CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCO)CCc2ccc(Cl)c(Cl)c2)cc1 34395619 CYNFCGYKMNBNLR-KRWDZBQOSA-N 477.410 2.642 0 1 JFAF CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1C 82164956 VIIQPRPAHSCBHH-IRLDBZIGSA-N 472.630 2.874 0 1 JFAF O=C(C[C@@H]1C=C[C@H](NC(=O)C2CCOCC2)[C@H](CO)O1)Nc1ccc(-c2ccccc2)cc1 95677193 YALXHXGZPIMCNA-HJOGWXRNSA-N 450.535 2.910 0 1 JFAF COc1ccccc1CNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccccc2)O1 95886377 YCTIQKXNXCHRGU-KBOSCXGNSA-N 454.567 2.511 0 1 JFAF CCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4ccc(F)cc4)cc3C(=O)N2C)O1 95888850 CRIFRMPHKNYZEP-CZTZKLFOSA-N 469.513 2.985 0 1 JFAF O=C(C[C@H]1CC[C@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](CO)O1)NCc1ccccn1 95907435 FVTUPQNTNQHFPA-QYZOEREBSA-N 466.460 2.837 0 1 JFAF NC(=O)[C@@]12CC3C[C@@H](C1)[C@H](OC(=O)N1CC[C@@H](Nc4nccc(C(F)(F)F)n4)C1)[C@H](C3)C2 101371209 DVTGTHNYDDOEIF-KGAQUJJVSA-N 453.465 2.798 0 1 JFAF C[C@H]1CCN(C(=O)c2ccc(-c3cc(NC4CC4)n4ncc(/C=C5\NC(=O)NC5=O)c4n3)s2)C1 144863398 PWZVYKHJARKYHF-LUMBYOQCSA-N 477.550 2.694 0 1 JFAF CN(C)c1cccc(C(=O)N[C@@H]2CC[C@]3(O)[C@@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@@H]2O6)c1 169692965 RMQSHJZEEHRRBV-IIESYZNTSA-N 489.616 2.821 0 1 JFAF CC(C)[C@H]1COC(=O)N1c1ccn2ncc(-c3ccc(-c4ncn(COP(=O)(O)O)n4)cc3)c2n1 169708436 DFXXCDJCMPJOMU-QGZVFWFLSA-N 499.424 2.703 0 1 JFAF CC[C@H](C)[C@H](NC)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N/C=C\c2ccc(cc2)O[C@@H]1C(C)C 257379841 ARFZEJYVBXGWDN-GRRJPEHCSA-N 486.657 2.840 0 1 JFAF endogenous,in-man Cn1c(=O)n(C[C@H]2CC[C@H](C(=O)N3CCN(c4ccccc4)CC3)CC2)c(=O)c2ccccc21 299867697 YKPCJKHJWCSGKU-MEMLXQNLSA-N 460.578 2.855 0 1 JFAF Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3cc(C(F)(F)F)ncc3[nH]2)cc1 586940630 YTUCEJJGUMJVQD-INIZCTEOSA-N 467.473 2.927 0 1 JFAF N[C@H](Cc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)c1ccc(Br)cc1 586996538 HFCXMMIACZXSBG-MRXNPFEDSA-N 465.373 2.589 0 1 JFAF COc1cccc2c3c(cnc12)CCNC31c2c(N)ccc(O)c2C(=O)c2c(O)ccc(N)c21 963057229 MZQGNXLXHKDAFV-UHFFFAOYSA-N 454.486 2.801 0 1 JFAF CN[C@@H](C)C(=O)N[C@H](C(=O)N1c2ccccc2C[C@H]1C(=O)NCc1ccccc1)c1ccccc1 1772586781 CQOHSROJVMHERP-LQGLAIQGSA-N 470.573 2.726 0 1 JFAF C[C@H]1COCCN1c1nc(-c2cnc(N)nc2)c2c(n1)N([C@H]1C[C@H](N(C)C(=O)OC(C)(C)C)C1)CC2 1772615325 PMZFDWGHIZGCOG-SZMVWBNQSA-N 496.616 2.501 0 1 JFAF CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2ccc(F)c(C(=O)O)c2)o1 1857586513 VFQLAARGYVURHL-OAHLLOKOSA-N 463.462 2.632 0 1 JFAF CNC(=O)Nc1ccc2c(c1)CC[C@@]21NC(=O)N(CC(=O)N(Cc2ccccc2)[C@@H](C)C2CC2)C1=O 1857745322 LVVCZEJBVPEPGJ-CBZJRKILSA-N 489.576 2.959 0 1 JFAF CO[C@]12C[C@@H]3[C@H](CC[C@]4(O)C(C)(C)C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]34C)[C@@H](C)C1=CC(=O)O2 2356407325 AZUNDECEAGJFGI-HGAHWABSSA-N 464.555 2.909 0 1 JFAF C[C@@H](CC[C@@H](C)[C@@H](C)CO)[C@@H]1[C@H](O)[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356469162 CDEMGKFMWUZXGA-VLFLOKDBSA-N 482.702 2.714 0 1 JFAF CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O)C(=O)O 2356634592 KDMLCMAVOWBBFJ-AGERTVMNSA-N 468.554 2.844 0 1 JFAF CCCCCC=CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C=CC(=O)O)CCCNC(=O)O 2356844651 NXPIGKRYCMWKAR-CTNGQTDRSA-N 489.569 2.729 0 1 JFAF CC1(C)O[C@@H](CC(=O)O)[C@]23CO[C@H](C(=O)[C@]4(C)[C@@H]2CC[C@@]2(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]524)[C@@H]13 48643535 WCUZRQHRKOLHQW-HOGDICDNSA-N 486.517 2.674 0 3 JFAF C[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 787421 IJRHNBQHEYOBDF-MBSDFSHPSA-N 499.011 2.573 0 1 JFAF CC(=O)Nc1ccc(S(=O)(=O)N2C(=O)[C@@H](C)[C@@H]3[C@@H]2CC[C@H]3C(=O)OCc2ccccc2)cc1 27519449 HWWZRDPKPGCYRA-NZYDNVMFSA-N 470.547 2.950 0 1 JFAF Cc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)N1C[C@H](O)C[C@H]1C(=O)N(C)C 34358055 PIWGJGUGARXIRP-VWNXMTODSA-N 478.593 2.711 0 1 JFAF O=C(C1CCCCC1)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 40424320 VQFDWYMTNMQBMW-IBGZPJMESA-N 456.522 2.672 0 1 JFAF N[C@@H](CC(=O)N1CCC[C@H]1CN(C1CC1)S(=O)(=O)C(F)(F)F)Cc1cc(F)c(F)cc1F 43022812 LOTNXXFJKBJHID-OCCSQVGLSA-N 487.466 2.669 0 1 JFAF O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccnc(Cl)c1 72106810 LDODAMOFJKRPDT-VUCQSIFHSA-N 481.980 2.803 0 1 JFAF COc1ccc(CCNCCN(C)C(=O)CCOCCc2ccccc2)c2sc(=O)[nH]c12 72110109 RAMGBACJQDSDMH-UHFFFAOYSA-N 457.596 2.838 0 1 JFAF Cc1onc(-c2ccccc2)c1CN1C(=O)N[C@@]2(C1=O)C(=O)N(CC(=O)O)c1ccc(Cl)cc12 84708196 AHJHZJYPIYKOIX-HSZRJFAPSA-N 480.864 2.682 0 1 JFAF CCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H]1C 95679961 JSWFHCQXYHYTBM-IEGUWTFLSA-N 489.613 2.794 0 1 JFAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2OC[C@@H](C)NC[C@H]1C 95680744 UZOWISUZGKSXEH-LNPFQXMTSA-N 469.538 2.761 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)Cc3ccccc3)ccc2OC[C@H](C)NC[C@H]1C 95692580 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2.829 0 1 JFAF COc1cccc2c1C[C@]1(C2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O 13762211 CYGKSTHZZXBEKA-YGFVOSGVSA-N 473.569 2.929 0 1 JFAF Cc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(CCCN3CCOCC3)CC(=O)N21 15954502 LWVLINXAHYKYJG-SHQCIBLASA-N 472.589 2.884 0 1 JFAF biogenic Cc1ccc([C@H](NC2=NS(=O)(=O)N=C2Nc2cccc(C(=O)N(C)C)c2O)C2(C)CC2)o1 29037902 ILVQGPFDBAOPEN-KRWDZBQOSA-N 459.528 2.594 0 1 JFAF CCCn1c(=O)c2[nH]c(-c3cnn(Cc4noc(-c5ccc(Cl)cc5)n4)c3)nc2n(CC)c1=O 29056478 WAOQRZQZZCJCEO-UHFFFAOYSA-N 480.916 2.931 0 1 JFAF CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CC1)C[C@@H](O)c1ccccc1O2 38157282 PUVBQTVEVHFOGU-DHIUTWEWSA-N 490.604 2.810 0 1 JFAF COCCCN(C(C)=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 82171894 WYYPAFDJASWCKA-HSZRJFAPSA-N 474.646 2.541 0 1 JFAF CC(C)C(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccccc2)nn3CC(=O)NCc2ccco2)C1 82201387 HZJUDRFIUVJYCI-UHFFFAOYSA-N 473.533 2.842 0 1 JFAF COc1cc(Cl)c(C(=O)N2C[C@@H](OCc3ccccc3)C[C@@H]2C(=O)NC[C@@H](C)O)cc1OC 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Cc1cc(CN2CCC(O)CC2)ccc1C(=O)Cn1ncc(OCc2ccc(F)cn2)cc1=O 169711450 NMHHIGSLTQJWNE-UHFFFAOYSA-N 466.513 2.504 0 1 JFAF C[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)[C@H]1N 261185121 XEQARXMAIVALIC-LSWYUMSHSA-N 456.472 2.924 0 1 JFAF COc1cc([C@H]2CC(c3ccc(C)cc3)=NN2)ccc1Oc1nc2c(c(=O)n(C)c(=O)n2C)n1C 299872047 ZTXASOKAXWKONM-GOSISDBHSA-N 474.521 2.519 0 1 JFAF CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cc(Cl)ncc4[nH]3)cccc12 586938279 VZKYZIFCKJJIOM-OAHLLOKOSA-N 472.958 2.726 0 1 JFAF N[C@@H](Cc1cc(Br)c(O)c(Br)c1)c1nc2cccc(S(N)(=O)=O)c2[nH]1 586978637 ZLTCBNCEMPABLY-JTQLQIEISA-N 490.177 2.683 0 1 JFAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@@]12C=C(CN1CCCCC1)OCC2=O 963136005 CUTUOQMYEMFWPC-ZHRRBRCNSA-N 463.556 2.554 0 1 JFAF CCOC(=O)[C@@H]1CC[C@H](C)C[C@]12c1cc(O)ccc1C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc1ccccc1 963689074 XJDIERKZAYPASJ-KNEBZAAGSA-N 494.588 2.995 0 1 JFAF Cc1nn(-c2ccnc(Nc3ccc4[nH]cc(C(=O)C5CC5)c4c3)n2)cc1CN1C[C@H](O)CO1 1772601996 RNHQHTDFADEGJD-SFHVURJKSA-N 459.510 2.896 0 1 JFAF CN(C)c1nc(N2CCC(c3[nH]nc4c3[C@@](O)(C(F)(F)F)CC(=O)N4)CC2)cc(C(F)(F)F)n1 1857569923 LGFHMCLGHHDTIB-QGZVFWFLSA-N 493.412 2.761 0 1 JFAF CC1=C[C@H](CNC(=O)COc2ccccc2)[C@H](C(C)C)C[C@H]1CC(=O)NCCN1CCOCC1 2356311207 UHLZZXPCXBEOJE-ARNLJNQMSA-N 471.642 2.875 0 1 JFAF COc1c2c(c(C)c3c1[C@H](O)[C@@H]1[C@](C)(C[C@@H](O)[C@@]45O[C@@](OC)(CC[C@]14C)OC5(C)C)O3)COC2=O 2356550255 RWUXVAPZLXXYCR-AZYZETLUSA-N 490.549 2.904 0 1 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(Br)cnc2O[C@@H]1CN(C)C(=O)NC1CCCC1 61922035 QSXJVXOSEVAPJH-HBUWYVDXSA-N 483.407 2.648 0 3 JFAF COC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Nc4c(C)noc4C)cc3C(=O)N2C)O1 95892466 HIEAFXDTUBCSBH-WDYCEAGBSA-N 472.498 2.879 0 3 JFAF C[C@@H](CO)N(Cc1cn(Cc2ccccc2)nn1)S(=O)(=O)c1ccc(F)cc1Br 96019376 OQKLKMBNQLAZGX-AWEZNQCLSA-N 483.363 2.800 0 3 JFAF CC(C)C[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(C)C 787389 LNQKAJQOKHSGBX-RTWAWAEBSA-N 479.021 2.622 0 1 JFAF COc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4045468 GWBYYRLYDOTEJC-ANJVHQHFSA-N 450.539 2.590 0 1 JFAF COc1ccc(-c2csc(N[C@@H](Cc3c[nH]cn3)C(=O)NC[C@@H]3CCCO3)n2)cc1OC 82193810 KTECJVIWYGDOGM-IRXDYDNUSA-N 457.556 2.869 0 1 JFAF CCCCO[C@H]1C[C@@H](C(=O)NCc2ccccc2OC)N(C(=O)CN(C)C(=O)c2ccccc2)C1 82198699 JBWJWNGGMUAUIZ-GOTSBHOMSA-N 481.593 2.870 0 1 JFAF CCOc1ccc(CNc2c3n(c(=O)n(CCOC)c2=O)C[C@H](Cc2ccccc2)N3)cc1 82205161 KIVAXXBBLXGETC-FQEVSTJZSA-N 450.539 2.704 0 1 JFAF C/C=C(\C)C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 82213928 OTEJUXRSLFNJRO-FYHLORPZSA-N 466.578 2.867 0 1 JFAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(Br)cnc2O[C@H]1CN(C)C(=O)c1ccc(F)cc1 95731333 WRXISDPBFZAALF-NJSLBKSFSA-N 494.361 2.976 0 1 JFAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccccc3F)cnc2O[C@@H]1CN(C)C(=O)C1CCOCC1 95731406 OVFNTHNHZTZUMD-LLJLJFOGSA-N 499.583 2.993 0 1 JFAF CC(C)NC(=O)N(C)C[C@@H]1Oc2c(NC(=O)c3ccncc3)cccc2C(=O)N([C@H](C)CO)C[C@H]1C 95838045 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COCCN1C(=O)CC[C@H](c2nc3ccc(S(N)(=O)=O)cc3[nH]2)[C@H]1c1ccccc1Cl 587063101 OKIOXDQXFBCDOF-MGPUTAFESA-N 462.959 2.957 0 1 JFAF CCOC(=O)C1=C(OCc2ccccc2)C(=O)N(C(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C1 653805773 KRHBDRJMHPGAMY-GOSISDBHSA-N 460.527 2.939 0 1 JFAF O=C1[C@@H]2Cc3nc[nH]c3[C@]3(c4ccccc4OC[C@@]34C[C@@H]4c3ccccc3)N2C(=O)[C@@H]2CCCN12 963225517 VEPDIJRWVOSLRW-QUGRIHNBSA-N 466.541 2.978 0 1 JFAF CN[C@@H](C)C(=O)Nc1cc(-c2nc(C)nc3c(C)nn(C)c23)cc(NC(=O)c2ccc(Cl)cn2)n1 1772578913 YCZXNWIFFVKUST-LBPRGKRZSA-N 493.959 2.889 0 1 JFAF O=S(=O)(NC[C@@]1(COc2ccc(C(F)(F)F)cn2)C[C@H](O)[C@H](O)C1)c1ccc(Cl)cc1 2356298461 DRZTWWDSDLPKCC-VQFNDLOPSA-N 480.892 2.613 0 1 JFAF OC[C@@H]1CN(Cc2ccc(Cl)cc2)C[C@H](n2cnc3c(NCc4ccncc4)ncnc32)O1 61905221 MLCCYHFKSPTJCE-VQTJNVASSA-N 465.945 2.879 0 3 JFAF COc1cc(NC(=O)[C@H](NS(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)C(C)C)cc(OC)c1 8619141 GGZUEZGBTUYLLI-JOCHJYFZSA-N 475.567 2.920 0 1 JFAF aggregator O[C@H](CN1CCN([C@@H](c2ccccc2)c2ccncc2)CC1)Cn1cnc2c(-n3cccc3)ncnc21 26576093 YSOVKHHHOJIKLJ-RSXGOPAZSA-N 494.603 2.780 0 1 JFAF NS(=O)(=O)c1ccccc1-c1ccc(C(=O)NCCNC(=O)c2ccc(Cl)s2)cc1 28351971 GYVAZPHVLSLXDC-UHFFFAOYSA-N 463.968 2.876 0 1 JFAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)CCNC(=O)OCc2ccccc2)C1 82198458 RRNIRMQDFVKXGL-FCJDFRRUSA-N 491.629 2.612 0 1 JFAF O=C(Nc1c2n(c(=O)n(Cc3ccncc3)c1=O)C[C@H](Cc1ccccc1)N2)c1ccccc1 82205575 VNPHVADMYYHNAS-NRFANRHFSA-N 453.502 2.742 0 1 JFAF COc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(OCc3ccccc3)O[C@H]2[C@@]1(C)F 95573188 MSBFDANOEDVZCR-MTKSFRBZSA-N 465.378 2.783 0 1 JFAF COC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4ccccc4OC)cc3C(=O)N2C)O1 95868026 QSNLQVHUKDLDQK-GTCCEBARSA-N 468.506 2.891 0 1 JFAF COc1ccc(CNC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)OCc2ccccc2)cc1 103270681 HUZDUGBDPABGAL-XMMPIXPASA-N 475.545 2.965 0 1 JFAF CCN(Cc1ccccn1)c1ccc(C(=O)N2CCc3ccc(OS(N)(=O)=O)cc3C2)cc1 103301269 WRHFFNDIVIEZMW-UHFFFAOYSA-N 466.563 2.889 0 1 JFAF C/C=C(/C)C(=O)O[C@H]1CC[C@]2(O)C[C@]3(O)OC(=O)C(C)=C3[C@@H](OC(=O)/C(C)=C\C)[C@]2(C)[C@H]1C 136903024 CZSQOFHJIWXUCF-TWHHZTNVSA-N 462.539 2.875 0 1 JFAF CC(=O)O[C@@]12C=C(C)[C@@H]([C@@H](C)C1)[C@@H]1C(=O)N(CCCCN3CCN(c4ccccn4)CC3)C(=O)[C@@H]12 169370788 IDQWWSHQGMFFLA-QZFLLOCVSA-N 480.609 2.503 0 1 JFAF CC(C)(C)c1[nH]cnc1C=c1nc(O)c(=Cc2cccc(C(=O)c3ccc(F)cc3)c2)nc1O 254078005 PPBYGOIXJTYVGU-UHFFFAOYSA-N 458.493 2.936 0 1 JFAF Cn1nc([C@]2(c3cn[nH]c3)N[C@@H](c3ncc(-c4ccc(F)cn4)[nH]3)Cc3c2[nH]c2ccccc32)oc1=O 473128351 ZEDXJQGDBRTMRE-KBMIEXCESA-N 497.494 2.681 0 1 JFAF CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3cc4c(cc3[nH]2)OCCO4)C(C)C)cc1 586938825 RKHYYMBOMOTVTH-OAQYLSRUSA-N 458.540 2.646 0 1 JFAF O=S(=O)(NC[C@H]1CCCO1)c1ccc(-c2nc3c(Br)ncc(F)c3[nH]2)cc1 586946692 OOEJFIRJTUSNRM-LLVKDONJSA-N 455.309 2.984 0 1 JFAF CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)Nc3cc(OCC)ccc3OCC)ccc21 4001689 FHZSCVZLJZFKHT-UHFFFAOYSA-N 464.496 2.756 0 3 JFAF COC(=O)[C@@]12CCCCN1[C@H](c1ccc(-c3ccc4c(c3)OCO4)cc1)[C@H]1C(=O)N(C)C(=O)[C@H]12 61959644 OCXPTOVZYAJYPJ-IFOBJOEFSA-N 462.502 2.766 0 3 JFAF CC(C)C[C@@H](C(=O)NOCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O 13741623 AUXKDOKZZTUBCN-IRLDBZIGSA-N 450.539 2.591 0 1 JFAF CC[C@H](N)C(=O)N[C@H]1CCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O 14952019 XWYMWLGPGRAJLM-MLCQCVOFSA-N 462.594 2.658 0 1 JFAF COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3c(NS(=O)(=O)c3ccccc3)ccc2=O)cc1 25435854 YWQSVKMJEUMNGB-MJGOQNOKSA-N 479.558 2.917 0 1 JFAF biogenic COc1ccc(-c2ccnc(N[C@@H]3CO[C@@H]4[C@@H](NC(=O)Cc5cccs5)CO[C@H]34)n2)cc1 36369170 JGPVMEASQNUKJE-YVNJGZBMSA-N 452.536 2.519 0 1 JFAF biogenic CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3csc4cc(Cl)c(Cl)cc34)[C@H]2SC1 40434515 KYZKXXWFBPOWKR-PBFPGSCMSA-N 472.375 2.966 0 1 JFAF Cc1c2c(n3c1CCN(C(=O)CN)C[C@@H](C)[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O 72176383 QRUWUQGHACTCGO-WBVHZDCISA-N 479.625 2.820 0 1 JFAF CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)CO 82061056 HTXXJEOVMRFPFN-VXKWHMMOSA-N 456.539 2.769 0 1 JFAF Cc1sc2ncn(CC(=O)N3C[C@H](C)C[C@@H](C)C3)c(=O)c2c1S(=O)(=O)N1C[C@@H](C)C[C@@H](C)C1 82157570 ZSOBEFWVUWKDAM-VQHPVUNQSA-N 494.683 2.938 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(C)(=O)=O)OCc2ccccc2-c2ccccc2C1=O 95678823 UZINPKAPIFGTKL-IEGUWTFLSA-N 460.596 2.603 0 1 JFAF C/C=C/c1ccc2c(c1)O[C@@H](CN(C)CC1CCOCC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O 95733785 PJAYKLYFYLNPHZ-KHLBRYDPSA-N 466.644 2.847 0 1 JFAF COc1ccccc1CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccccc2)O1 95886379 YCTIQKXNXCHRGU-QENXHYHDSA-N 454.567 2.511 0 1 JFAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCC)[C@@H]2N1Cc1ccccc1OC 100140208 XJHSFUKMPAIXGA-LEYKNTOESA-N 451.567 2.580 0 1 JFAF CC1(C)C(=O)[C@@]2(O)CC3=CCC[C@]4(C)C3=C(C(=O)O[C@H]4c3ccoc3)[C@@]2(O)[C@@]2(C)OC(=O)C[C@@H]12 100779099 WUQGZJQZKDLECQ-BIOGBVLOSA-N 468.502 2.697 0 1 JFAF endogenous,in-man CCOc1ccccc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)NCCCN1CCN(C)CC1 104213886 BJIVPQAPUAHNES-AHKZPQOWSA-N 493.652 2.997 0 1 JFAF CN(Cc1ccc(-c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)c(Cl)c1)C(=O)CCN 144777783 KBKCRBHDADXORJ-UHFFFAOYSA-N 480.956 2.726 0 1 JFAF COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc([C@@H](OC)c3ccccc3)cc21 219023087 KRJJPVPEYPGKSM-BSWQBHCVSA-N 452.599 2.750 0 1 JFAF NC(=O)c1[nH]c(=Nc2ccc3ccccc3c2)sc1NC(=O)c1ccc(NCCO)c(N)c1 473164971 JECJCLQFYWCRDU-UHFFFAOYSA-N 462.535 2.799 0 1 JFAF O=S(=O)(c1ccc2nc(-c3ccnc4[nH]cc(Br)c34)[nH]c2c1)N1CCOCC1 587003758 NTGQMBQEVRMRJQ-UHFFFAOYSA-N 462.329 2.890 0 1 JFAF COC(=O)C(=O)C[C@]1(c2cc(C)on2)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963186262 UQXJZLHDNPMACF-UGSOOPFHSA-N 460.792 2.630 0 1 JFAF COCCCNC(=O)C1=C(N)Oc2ccccc2[C@]12c1cccc(Br)c1CCN2C 963288854 GIGAAYNUUGYWNE-HSZRJFAPSA-N 472.383 2.896 0 1 JFAF CC=C(C)C(=O)O[C@@H]1C(C)=C[C@@]23C(=O)[C@@H](C=C(OC(C)=O)[C@H](O)[C@]12O)[C@@H]1[C@H](C[C@@H]3C)C1(C)C 2356395863 WFYSBCMABMVDQV-ANQHZHLGSA-N 458.551 2.861 0 1 JFAF C[C@H](CO)[C@@H](C)CC[C@H](C)[C@@H]1C[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356723657 QLEHTNPUVWZOQF-IFRCMUPHSA-N 482.702 2.714 0 1 JFAF CC(=O)N1CCc2cc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)N3CCn4c3nc3ccccc34)ccc21 4057577 CIOYVIBZIJCHFZ-NRFANRHFSA-N 495.605 2.685 0 3 JFAF COc1cc([C@@H]2c3cc4c(cc3[C@H](OCCN(C)C)[C@@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O 1629749 ZGHKEJXIWOMFNA-QQCJNWGMSA-N 471.506 2.692 0 1 JFAF N=C(N)c1ccc(CN2C(=O)COc3cc(NC(=O)[C@H](Cc4ccccc4)C(=O)O)ccc32)cc1 13643186 HUKHOHRSIYPIRS-FQEVSTJZSA-N 472.501 2.778 0 1 JFAF CN(C(=O)Cc1c[nH]c2ccc(C(=N)N)cc12)c1ccc(-c2ccccc2S(N)(=O)=O)cc1 13835120 IDEBRVLRSCFDGV-UHFFFAOYSA-N 461.547 2.972 0 1 JFAF CC(C)C[C@H](C(=O)NC[C@@H]1CCCO1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 15958663 XICLZARINLFOAF-ZCPGDWHISA-N 452.555 2.913 0 1 JFAF biogenic CC1=C[C@@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1ccccc1)[C@H]1[C@@H](C[C@H]3C)C1(C)C 29416711 VYLJAGRINUHTSF-YHMZRPJLSA-N 452.547 2.680 0 1 JFAF in-vivo CC(C)c1ccc(NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)C(F)(F)F)cc1 31976678 BEGRGCCTDSKILY-ROUUACIJSA-N 456.509 2.916 0 1 JFAF in-vitro O=C(NC[C@@H](O)c1ccccc1)c1ccc(N2CCC3(CC2)C[C@@H](O)c2c(F)cccc2O3)nn1 45351465 DUSOQMDRYWOWPW-NHCUHLMSSA-N 478.524 2.934 0 1 JFAF COCC(=O)N[C@H]1CCN(c2nc(NCc3cccs3)c3cc(OC)c(OC)cc3n2)C1 82119883 VNNOJBKZEWRGOB-AWEZNQCLSA-N 457.556 2.662 0 1 JFAF C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCC[C@@H]4CCCC[C@@H]43)CC2)cc1 84730336 YJPRKLMOVDRCAS-RXVVDRJESA-N 460.600 2.892 0 1 JFAF Cc1cccc(N2CCN(C(=O)[C@H]3CCCN(C4CCN(C(=O)NC(C)(C)C)CC4)C3)CC2)n1 89454769 FLTCTBLEAPHJHW-NRFANRHFSA-N 470.662 2.723 0 1 JFAF Cc1cccc(S(=O)(=O)N[C@H]2CC[C@H](CCNC(=O)Nc3cc(F)ccc3F)O[C@@H]2CO)c1 95675801 GELVUGAWQDMXAC-LKUPVBHCSA-N 483.537 2.672 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)Cc3ccccc3)ccc2OC[C@@H](C)NC[C@H]1C 95692149 ITUDOLAPOXZKHG-PMAPCBKXSA-N 475.611 2.722 0 1 JFAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccccc3F)cnc2O[C@@H]1CN(C)C(=O)c1cnccn1 95735423 YCBIAWRDDHRJGU-HKARXFIJSA-N 493.539 2.670 0 1 JFAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O[C@@H]1CN(C)C 95853830 GIZPVWJMVHFQJV-WJONJSRFSA-N 496.029 2.923 0 1 JFAF COC(=O)[C@H]1[C@H]2c3ccc(-c4ccc(OC)cc4)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)c1ccccc1F 95879781 UQLFTQSLUXEFIM-ZMUKGBGYSA-N 492.503 2.640 0 1 JFAF CCNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4cccc(OC)c4)cc3C(=O)N2C)O1 95888151 HJTYGIZFEALXLH-NWSQWKLXSA-N 481.549 2.854 0 1 JFAF CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)NCc3ccc(Cl)cc3)O[C@@H](CO)[C@H]1O2 95900213 JQYAUOPJHODSNH-GPYREICYSA-N 487.984 2.541 0 1 JFAF CNC(=O)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 104390991 UQRWDYNEIAUWBW-OAQYLSRUSA-N 496.612 2.719 0 1 JFAF CN1CC[C@@H]2CCN(c3nc(=O)c(-c4ccc5ccccc5n4)c(N[C@@H]4CCCNC4)[nH]3)[C@@H]2C1 220770240 YFGPNNNDPGICMI-WOIUINJBSA-N 459.598 2.679 0 1 JFAF C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1[C@@H](C)CC 299874479 BLGRBQSIEVWYKJ-QTGUNEKASA-N 470.614 2.587 0 1 JFAF COc1ccc(CCCC(=O)N2C[C@H](OCc3ccccc3)C[C@H]2C(=O)N[C@@H](C)CO)cc1OC 299884912 URFNJJLIXHJVSN-PMOQBDJRSA-N 484.593 2.710 0 1 JFAF COC(=O)c1cccc(NC(=O)C2(CN(C)C)CCN(c3ncnc4[nH]cc(F)c34)CC2)c1 473113212 HXOGWFKVKCOUQG-UHFFFAOYSA-N 454.506 2.671 0 1 JFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(S(=O)(=O)NCCCO)cc2)N1 587843383 ZFOPRBMAZQTDLL-HXPMCKFVSA-N 457.365 2.873 0 1 JFAF CC=C(C)C(=O)O[C@@H]1C(C)=C[C@@]23C(=O)[C@@H](C=C(OC(C)=O)[C@H](O)[C@]12O)[C@@H]1[C@@H](C[C@H]3C)C1(C)C 2356395865 WFYSBCMABMVDQV-NXUZZCDDSA-N 458.551 2.861 0 1 JFAF CC1(C)C[C@]2(CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)C(CO)(CO)[C@@H]5CC[C@]43C)[C@H]2O)CC1=O 2356652335 XDQIJWKEEFHDSL-GCULEZSUSA-N 490.681 2.988 0 1 JFAF CCO[C@H]1OC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)=C[C@@H](C2CC2)[C@@H]1CCCO 13656865 OJBUGWIKIZAKQC-WOVHNISZSA-N 472.582 2.751 0 3 JFAF CC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 765567 DCKRJMAIBBZNMP-FGZHOGPDSA-N 498.624 2.548 0 1 JFAF O=C(/C=C/c1cccnc1)NC[C@H]1CN(c2ccc(C3CCS(=O)(=O)CC3)c(F)c2)C(=O)O1 11524779 XMHCMIIVUIQFEF-NAASZUNDSA-N 473.526 2.668 0 1 JFAF COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23CCC(=O)N(Cc2ccc(OC)cc2)C3=N1 36381562 PUHLETWQKBZFHD-HOFKKMOUSA-N 489.528 2.586 0 1 JFAF O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(Br)cc1)c1ccc(F)cc1 64516181 OJLDCECJEYKULS-UHFFFAOYSA-N 475.362 2.747 0 1 JFAF CC(C)c1ccnc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc(O)c(Br)c3)[C@@H]2O)c1 71296400 HWUXURZHDGRFJV-PBEJRMEISA-N 483.428 2.780 0 1 JFAF CCCCCCOc1ccc(-c2nc(C(=O)NCC(=O)NCCCN3CCN(C)CC3)co2)cc1 82072093 ZEAXJZQRAZCJGX-UHFFFAOYSA-N 485.629 2.784 0 1 JFAF O=c1c(NCc2cccc(O)c2)c2n(c(=O)n1Cc1ccncc1)C[C@H](Cc1ccccc1)N2 82205073 VJIJXTNZDKFXIS-NRFANRHFSA-N 455.518 2.808 0 1 JFAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc4c(c3)OCO4)ccc2OC[C@H](C)NC[C@@H]1C 95691828 WNEJENAGGFCDCH-KXNSMUHISA-N 469.538 2.761 0 1 JFAF COc1ccc(CN2C[C@H](O)COC[C@H]3O[C@H](CC(=O)N4CCc5ccccc5C4)CC[C@@H]32)cc1 95885522 MWUVOMKQDMDDFC-PGXSJUQOSA-N 480.605 2.780 0 1 JFAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2cccc(Cl)c2)O1)Nc1ccccc1 95886223 SYYOGOYFMZKGDK-KIZRIRGWSA-N 494.997 2.667 0 1 JFAF Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)[C@@H]2CC[C@@H](CC(=O)O)O[C@@H]2CO3)cc1 95888664 CYCKPJCRWPEVAR-LDQXTDLNSA-N 474.535 2.651 0 1 JFAF O=C(C[C@H]1C[C@H](O)CO1)C[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 100636933 NEWIFRUZSKQUCH-MQFRRQCYSA-N 457.615 2.834 0 1 JFAF OC[C@H]1O[C@@H](c2cc(Cc3ccc(C4CC4)cc3)c(Cl)c3c2CCS3)[C@H](O)[C@@H](O)[C@@H]1O 214221941 YVNHUZYREYISSR-IFPLKCGESA-N 462.995 2.971 0 1 JFAF CNS(=O)(=O)CC(=O)N1C[C@H]2CC(c3cc4c(-c5cc(F)ccc5OC)ccnc4[nH]3)=C[C@H]2C1 226055540 YFALHHVRZCFZLP-JKSUJKDBSA-N 484.553 2.789 0 1 JFAF CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4ncc(Cl)c(Cl)c4[nH]3)cc2)CC1 586956746 UKJWMMPRCPEYSR-UHFFFAOYSA-N 454.339 2.785 0 1 JFAF CCOC(=O)[C@H]1N(C)S(=O)(=O)c2ccccc2[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587533515 WOKMSCRNZQRAPK-ISKFKSNPSA-N 455.532 2.992 0 1 JFAF OC[C@@H]1Cc2c([nH]c3ccccc23)CN1Cc1cn(C[C@@H]2Cc3c([nH]c4ccccc34)CN2)nn1 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CCCCNC(=O)[C@@H](C)C[C@@H](O)[C@@H](N)CC(C)(C)CC(=O)N1C[C@@H](C(=O)OC)Cc2ccccc21 169353020 VROPGBJWKDHPPG-XHRGMSINSA-N 489.657 2.802 0 1 JFAF NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)c1cc([C@H](O)c2ccccn2)c[nH]1 209408292 JUMGYEZKSKIDGX-VXKWHMMOSA-N 467.957 2.525 0 1 JFAF CS(=O)(=O)c1ccc([C@@H](CC(=O)O)NC(=O)CCCCc2ccc3c(n2)NCCC3)cc1 299832721 KGVFBFPXRYIQHI-HXUWFJFHSA-N 459.568 2.888 0 1 JFAF CCCCOCCCNC(=O)[C@H](NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)[C@H](C)CC 504202984 AMUSIYOPBWTCSE-ISHFTEKXSA-N 460.619 2.715 0 1 JFAF biogenic Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2ccc(N3CCN(C)CC3)cc2[nH]1 586945527 ILESKXCPJSLVIY-LJQANCHMSA-N 469.611 2.747 0 1 JFAF CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4ccc(C(F)(F)F)cc4[nH]3)CC2)CC1 586956090 UBFBKFJWGSRXFL-UHFFFAOYSA-N 473.521 2.895 0 1 JFAF CCOC(=O)[C@@H]1N(C)S(=O)(=O)c2ccccc2[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587611614 HCEBMBOCQHTGAK-OPHFCASCSA-N 495.509 2.815 0 1 JFAF O=C(CCn1cccn1)N[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1 1857543331 OUTZOAVBHGRYDR-ZDUSSCGKSA-N 487.919 2.809 0 1 JFAF CC(C)CC(=O)O[C@H]1[C@@H](O)[C@]2(C)[C@@H]([C@H](C)O)CC[C@@]2(O)[C@@H]2CC=C3C[C@@H](O)CC[C@]3(C)[C@@H]12 2356509105 CKLMUKCULCFZQI-CLBJOIKCSA-N 450.616 2.961 0 1 JFAF C[C@@H]1O[C@H](O[C@]2(C)CC[C@@H]3C(C)(C)CCC[C@]3(C)[C@@H]2CCC(=CCO)CO)[C@H](O)[C@@H](O)[C@@H]1O 2356667389 WMDGYATZCCBJPY-MXBCPXSNSA-N 470.647 2.523 0 1 JFAF COC(=O)C1=C2CCC3=C2[C@@]2(C1)[C@]1(COC(C)=O)[C@@H](OC(C)=O)C[C@@H]4[C@@H](C)CN(C[C@@H]1CC3)[C@@]42O 2356862544 VBYDVWUWBREDSJ-RBEKARIESA-N 485.577 2.502 0 1 JFAF C[C@]1(C(=O)NS(=O)(=O)c2ccc(Br)cc2)CCN1C(=O)CCc1cccs1 61902649 IMPIKHAGRDKFIT-GOSISDBHSA-N 471.398 2.939 0 3 JFAF O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](CCc3ccccc3)N2C(=O)CN1CCN1CCOCC1 15956592 YHZQGSVCVBYAEF-LOSJGSFVSA-N 472.589 2.770 0 1 JFAF biogenic CCCCCOc1ccc(C[C@H](NC(=O)[C@H]2CC(=O)N(C)[C@@H]2c2cccnc2)C(=O)O)cc1 27858626 SAWNEBBEUABBIH-QNWVGRARSA-N 453.539 2.982 0 1 JFAF COC(=O)c1cc(OCC2CCN(C(=N)N)CC2)cc(OS(=O)(=O)c2ccccc2Cl)c1 27891654 PZXSVDFPWXFWAM-UHFFFAOYSA-N 481.958 2.879 0 1 JFAF CCNC(=O)[C@@H](NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1)[C@H](C)NCc1ccc(C)cc1C 28952349 RNGBECAFIOPBQI-JTSKRJEESA-N 492.542 2.851 0 1 JFAF CS(=O)(=O)c1ccc(CN2C(=O)NC3(C[C@@H]4CC[C@H](C3)N4Cc3ccc(F)c(F)c3)C2=O)cc1 45290678 WVSLKXLLNUFKAW-QLCVBSLISA-N 489.544 2.986 0 1 JFAF OC[C@H]1O[C@@H](c2cc(Cc3ncc(-c4ccco4)s3)c(Cl)cc2Cl)[C@H](O)[C@@H](O)[C@@H]1O 71280586 XRANCDRRLJKJTM-QSWMPLQWSA-N 472.346 2.816 0 1 JFAF CCCCO[C@H]1C[C@@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)CP(=O)(OCC)OCC)C1 82198711 QOKBHALJNWAFRW-VJANTYMQSA-N 464.540 2.562 0 1 JFAF COc1c2c(cc3c1[C@H]1C(=O)OC[C@H]1[C@H](C(=O)n1ccnc1)[C@@H]3c1ccc3c(c1)OCO3)OCO2 95559266 NEJHABVZNAZWTD-KGSNELEXSA-N 476.441 2.708 0 1 JFAF CCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H]1C 95688867 RPMIXOPEMBQBTD-CSODHUTKSA-N 462.591 2.959 0 1 JFAF C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)Cc1ccccc1C(F)(F)F 95810356 QZCZRKJJOTUXQW-NJNPRVFISA-N 497.562 2.953 0 1 JFAF Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2c(cccc2N(C)C)C(=O)N([C@@H](C)CO)C[C@@H]1C 95860688 QVGBTYIXVZWDTQ-AVYPCKFXSA-N 473.574 2.741 0 1 JFAF O=C(NCC1CC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@@H]1N2C(=O)C1CCCCC1 95879231 JYEIWGPBXDIHBE-VGCGRUFVSA-N 490.604 2.507 0 1 JFAF CO[C@@H](CN(C)C(=O)c1ccccc1F)[C@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccccc1 95898998 CZAUCXDPQANXEN-HMFYCAOWSA-N 466.575 2.621 0 1 JFAF Cc1ccc(S(=O)(=O)NCC[C@H]2CC[C@H](NC(=O)Nc3ccccc3F)[C@@H](CO)O2)cc1 95905733 KOOQVDHPRMSONO-TYCQWZJGSA-N 465.547 2.533 0 1 JFAF COc1ccc(C(=O)N2CCC(c3cc(C)nn3-c3ccc(S(N)(=O)=O)cc3)CC2)cc1 96934847 REOXSYRVAMKISG-UHFFFAOYSA-N 454.552 2.857 0 1 JFAF COc1ccc2c(c1)CCN1C(=O)[C@@H]3CCC[C@@H]([C@@H]21)N3S(=O)(=O)Nc1ccc(Cl)nc1 100061577 KSWUGODYBAZZFD-CMKODMSKSA-N 462.959 2.763 0 1 JFAF CC(C)CN(Cc1ccc(N2CCN(C(=O)[C@@H](C)O)CC2)cc1)S(=O)(=O)Cc1ccccc1 147266017 OWDAPIFXUUKPPS-OAQYLSRUSA-N 473.639 2.704 0 1 JFAF Cc1nnnn1-c1ccc(C(=O)NCc2cccc(C(=O)Nc3nc4c(s3)CN(C)CC4)c2)cc1 167950667 GLKHVOTYDJEAHX-UHFFFAOYSA-N 488.577 2.597 0 1 JFAF COC(=O)[C@H]1[C@@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@@H]2C[C@@H](OC(=O)CC(C)=O)[C@@H]1OC 169355155 QBZQSENKKXVNNZ-IZSZMTMPSA-N 498.576 2.811 0 1 JFAF CN1[C@H](c2ccc(F)c(C(=O)N3CCOCC3)c2)c2ccc3cccnc3c2NS1(=O)=O 201626949 PHAWNHUNANWADF-OAQYLSRUSA-N 456.499 2.538 0 1 JFAF CC[C@H](NC(=O)C1(N)CCN(c2ncnc(N)c2-c2cn[nH]c2)CC1)c1ccc(Cl)cc1 206941297 YSMIANCCLJIZHM-KRWDZBQOSA-N 454.966 2.668 0 1 JFAF O=C(NCc1ccc(S(=O)(=O)C2CCN(C3CCOCC3)CC2)cc1)c1cc2cnccc2[nH]1 223601021 LAQHWPIUUQIIKZ-UHFFFAOYSA-N 482.606 2.910 0 1 JFAF CS(=O)(=O)C[C@@]1(c2ccc(S(C)(=O)=O)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587605637 DKRLNXBNOOKRCU-REWPJTCUSA-N 488.539 2.697 0 1 JFAF COC(=O)C(=O)C[C@]1(c2c(C)nn(C)c2C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587754550 DULRPRRXAQYICX-WVDJIFEKSA-N 452.324 2.849 0 1 JFAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@]2(C=C(CN3CCc4ccccc4C3)OCC2=O)N1 962978573 RYCCRVNMUXQSNE-YADARESESA-N 474.891 2.954 0 1 JFAF COc1ccccc1N1CCN(CCCNC(=O)CCN2C(=O)CSc3ccccc32)CC1 1772605767 AYQKKRNMNKASBB-UHFFFAOYSA-N 468.623 2.853 0 1 JFAF CC(C)c1cn(CC(=O)Nc2cncc(C(=O)c3cn(C(C)(C)CO)c4ccncc34)c2)nn1 1772641342 TUDNFTIDYYAXPM-UHFFFAOYSA-N 461.526 2.743 0 1 JFAF O=C(NCc1ccccc1)c1ccc(N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)nn1 1857766348 HBRHMVLTBPBIJD-UHFFFAOYSA-N 471.970 2.571 0 1 JFAF COc1ccc(CNC(=O)C[C@@H]2C[C@H](C(C)C)[C@H](CNC(=O)COCC(=O)O)C=C2C)cc1 2356390387 AFOSCHWSLFJUIC-JAXLGGSGSA-N 460.571 2.774 0 1 JFAF CC(C)[C@H](O)CC[C@H](C)[C@@H]1C[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356509916 GMHJKHUMUUXXMX-RDRWKAGESA-N 468.675 2.611 0 1 JFAF CC1(C)CC[C@]2(CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)C(CO)(CO)[C@@H]5CC[C@@]43C)[C@H]2O)[C@@H]1O 2356686959 YTPSEXGRXPRENP-YONSRCASSA-N 492.697 2.780 0 1 JFAF CN(C[C@@H]1C[C@H]1c1ccccc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCNCC2)n1 13492575 SNKMXSCMYMYPLC-GMAHTHKFSA-N 459.598 2.881 0 1 JFAF CC(C)(C)C1CS(=O)(=O)C(C)(c2ccc(I)cc2)S(=O)(=O)C1 13742131 YAYPHXWNXHOSPF-UHFFFAOYSA-N 456.367 2.969 0 1 JFAF COC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1C/C1=C\n1cnc2c(N)ncnc21)Oc1ccccc1 13911657 PZIVWEXKLFIBPR-ZGBYGOMGSA-N 458.415 2.624 0 1 JFAF CC(C)(C)c1nc(N2CCN(CCCCn3cc(Cl)c(=O)[nH]c3=O)CC2)cc(C(F)(F)F)n1 28567691 BZVWETBNKDFSQG-UHFFFAOYSA-N 488.942 2.899 0 1 JFAF CN1CCN(C(=O)c2cc3c(NCc4ccccc4F)nc(-n4cnc5ccncc54)nc3n2C)CC1 28822420 KKXMMGZDHJEHEV-UHFFFAOYSA-N 499.554 2.841 0 1 JFAF C[C@@H]1CNC(=O)c2[nH]c3ccc(C(=O)Nc4nc(C(=O)NC5CCN(C)CC5)cs4)cc3c21 28902416 HPMBJLMHMXBQEW-GFCCVEGCSA-N 466.567 2.548 0 1 JFAF COc1ccc2c(c1)CO[P@](=O)(OC[C@@H]1C[C@@H](F)[C@@H](n3cnc4c(N)ncnc43)O1)O2 29395109 FZNHHDUYEVPCCQ-ZNCDPRMUSA-N 451.351 2.777 0 1 JFAF O=C(c1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 72116615 KWKYAMNHURUOIP-UHFFFAOYSA-N 474.542 2.737 0 1 JFAF O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1CCCCNC1=O)c1coc(-c2cccs2)n1 82075381 RLEFZXADIRKPQO-SJORKVTESA-N 452.536 2.529 0 1 JFAF CC[C@@H](C)[C@@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 82166499 BIWCJMRCSGMYTA-WIVXBSKCSA-N 496.652 2.977 0 1 JFAF CCc1cnc(N2CCC(N3Cc4cn(-c5ccc(S(C)(=O)=O)cc5F)nc4C3)CC2)nc1 95594485 GZDJLFSNOMJNRK-UHFFFAOYSA-N 470.574 2.752 0 1 JFAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)Cc1ccncc1 95665218 QTVDYZWJFOSBLS-YRNRMSPPSA-N 498.443 2.745 0 1 JFAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccccc2)O1)NCc1ccccc1F 95885840 RXGXOOUJCCVMIE-PABCKOPISA-N 471.529 2.673 0 1 JFAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCC3CCCCC3)O[C@@H]1CO2 95892318 BKCWCNYQTBLYDV-KJXAQDMKSA-N 487.597 2.739 0 1 JFAF CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@]2(CC1)C(=O)Nc1ccccc12 96913481 RSISCAKZKHUUDZ-QDPGVEIFSA-N 487.604 2.835 0 1 JFAF NC(=O)c1cc(CN2CCN(CC(=O)O)CC2)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1 114592876 UJCDJLVQQFGZCI-UHFFFAOYSA-N 464.497 2.981 0 1 JFAF O=C(N[C@@H](CO)C(=O)O)c1nc2ccccc2n([C@@H]2C[C@@H]3CC[C@H](C2)N3C2CCCCCCC2)c1=O 114710721 QKTCHVYOFICJPJ-HIUFNZKISA-N 496.608 2.853 0 1 JFAF COc1ccc2c3c1O[C@@H]1[C@]34CCN(CC3CC3)[C@H](C2)[C@]42CC[C@@]1(OC)[C@@H](CNCC(=O)O)C2 203779854 FTLHKODYGDDSMC-QXIQULQJSA-N 468.594 2.594 0 1 JFAF COc1ccc(CNc2nc(N3C[C@H]4C[C@H]4C3)ncc2C(=O)NCC2CCNCC2)cc1Cl 211310642 MNEFEOJKLYSCJF-HDICACEKSA-N 471.005 2.936 0 1 JFAF O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(CCCO)CC1 220603259 UVZQPEZTHRSBLO-UHFFFAOYSA-N 469.563 2.775 0 1 JFAF O=S(=O)(NCCc1ccc(S(=O)(=O)NC(=S)Nc2ccccc2)cc1)c1ccccc1 299824779 HRLGAOUBOQZZQG-UHFFFAOYSA-N 475.617 2.883 0 1 JFAF CC(=O)c1ccc2nc([C@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c2c1 586934764 DSAISDGLWZXJJR-KRWDZBQOSA-N 469.972 2.873 0 1 JFAF Nc1ncnc2[nH]c(-c3cc(I)ccc3I)nc12 587178487 DEPYKCQYGQJQNR-UHFFFAOYSA-N 463.020 2.811 0 1 JFAF Oc1ncnc2[nH]c(-c3ccc(I)c(I)c3)nc12 587179457 WCIAJGGBIPSVNI-UHFFFAOYSA-N 464.004 2.935 0 1 JFAF CC(C)(C)OC(=O)N[C@]1(c2nc3cccc(S(N)(=O)=O)c3[nH]2)[C@@H]2CCCO[C@@H]2C1(C)C 587240835 XRXSEAOYPSMTOI-PKQAIAMASA-N 450.561 2.765 0 1 JFAF CN(CC(=O)O)S(=O)(=O)c1ccc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587605171 BIWRAGBYVUIKEQ-URXFXBBRSA-N 483.498 2.974 0 1 JFAF CN(C)C1(C(=O)Nc2cccc(-n3cncn3)c2)CCN(c2ncnc3[nH]c4c(c23)CCCC4)CC1 653851635 IWTYIWZMOWXLSU-UHFFFAOYSA-N 485.596 2.957 0 1 JFAF CP(C)(=O)c1ccccc1N=c1[nH]c(=Nc2cnn(C3CCNCC3)c2)[nH]c2[nH]ccc12 1857567609 ANMQDVSCINOKDF-UHFFFAOYSA-N 450.487 2.658 0 1 JFAF COc1ccc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@](C)(CC[C@]4(O)C(C)(C)[C@H](O)CC(=O)[C@@]42C)O3)cc1 2356325455 OQZMMSBLGYHONG-JNRZVTKQSA-N 484.545 2.631 0 1 JFAF CC1(C)C[C@]2(CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)C(CO)(CO)[C@@H]5CC[C@@]43C)[C@@H]2O)C[C@H]1O 2356533661 NZTRQGTTZYQCOS-KSFAXRFQSA-N 492.697 2.780 0 1 JFAF COC(=O)C(C(=O)OC)[C@@]12C(=O)[C@@H](C3=C4CC(=O)O[C@H](c5ccoc5)[C@]4(C)CC[C@H]31)[C@@H](O)C2(C)C 2356605633 NBHNPRZFHNZXDC-FWXYOTAXSA-N 486.517 2.529 0 1 JFAF C[C@H]1CO[C@@]2(O[C@@H]3C[C@H]4[C@@H]5CC=C6C[C@@H](O)C[C@H](O)[C@]6(C)[C@H]5CC[C@]4(C)[C@@H]3[C@@H]2C)[C@H](O)[C@H]1O 2356657931 YKEDJRDTHURFJC-VWRWNPMNSA-N 462.627 2.626 0 1 JFAF CNC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 765507 IDPOEFMEHLLBQT-CTNGQTDRSA-N 486.613 2.852 0 1 JFAF CCOc1ccccc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4044774 JDDYBDKSLUFTCO-DNVKUUNQSA-N 464.566 2.980 0 1 JFAF COc1ccc2c(c1)CCN1C(=O)[C@H]3CCC[C@@H]([C@H]21)N3S(=O)(=O)Nc1ccc(F)c(F)c1 13681450 LEYPVJALVRIIQN-HBMCJLEFSA-N 463.506 2.993 0 1 JFAF N=C(N)Nc1cccc2[nH]c3c(c12)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5 13863069 LTENWTKKSMWWCO-NVHRKQFISA-N 471.561 2.878 0 1 JFAF CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1[P@](=O)(O)C[C@@H](Cc1ccccc1)C(=O)O 14976236 IZCQEHKGYUNUAF-DNVJHFABSA-N 486.505 2.896 0 1 JFAF O=C(O)[C@@H]1[C@@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)[C@@H]2C=C[C@H]1C2 28817890 NKJXKKSZXVNOTM-QQDKQRRRSA-N 459.351 2.538 0 1 JFAF COc1cc2nc(N3CC[C@@H](NC(C)=O)C3)nc(NCCc3ccc(O)cc3)c2cc1OC 82128648 GZSKVVMXOIABKA-QGZVFWFLSA-N 451.527 2.722 0 1 JFAF Cc1onc(-c2ccccc2)c1CN1C(=O)N[C@]2(C1=O)C(=O)N(CC(=O)O)c1ccc(Cl)cc12 84708194 AHJHZJYPIYKOIX-QHCPKHFHSA-N 480.864 2.682 0 1 JFAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(Cc1ccccn1)[C@H](C)CO2 95693462 FQDNKYOBJJPTQR-KHCICDEESA-N 484.597 2.673 0 1 JFAF COC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Nc4c(C)noc4C)cc3C(=O)N2C)O1 95892467 HIEAFXDTUBCSBH-IEZWGBDMSA-N 472.498 2.879 0 1 JFAF O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@@H]2[C@@H](CO)O1)NC1CCCCC1 95899706 SKPVLLBPTIBHRK-YTAKYCMFSA-N 472.582 2.885 0 1 JFAF O=C(C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@@H]2[C@H](CO)O1)N1CCCCC1 95899819 FRTNEHYRALGGPK-XHYJFUKLSA-N 486.590 2.884 0 1 JFAF CC(=O)O[C@]12C=C(C)[C@@H]([C@H](C)C1)[C@H]1C(=O)N(CCCN3CCN(c4ccccc4)CC3)C(=O)[C@@H]12 101177729 WYGBIRAMGFCIIV-OYHGWPDRSA-N 465.594 2.718 0 1 JFAF COC(=O)C1=C(CN2CCOCC2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br 144234155 ZIGBVTIJGLEPKF-KRWDZBQOSA-N 495.374 2.895 0 1 JFAF CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4cn5ccc(C(N)=O)cc5n4)c3)cc2C1 167955930 XWLBHBKXEKUBFC-UHFFFAOYSA-N 482.544 2.603 0 1 JFAF O=C(NCC(=O)N1CC[C@H](N[C@H]2CC[C@@](O)(c3ccccn3)CC2)C1)c1cccc(C(F)(F)F)c1 261097185 FPURLYVPMZIUKZ-SKPFHBQLSA-N 490.526 2.851 0 1 JFAF CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cc(Cl)cnc4[nH]3)cccc12 586934041 BLSALGKNVMKDHE-MRXNPFEDSA-N 472.958 2.726 0 1 JFAF O=C(c1ccc2nc(CCNc3ccc(Br)cc3)[nH]c2c1)N1CCN(CCO)CC1 586994877 APCYLVXZVNNFQG-UHFFFAOYSA-N 472.387 2.730 0 1 JFAF Cn1nc(-c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)c(I)c1C(=O)O 587180734 YHZWBXBPYPKGLV-UHFFFAOYSA-N 472.552 2.680 0 1 JFAF O=C(O)Cn1cc(I)c(-c2nc3c(O)c(Br)ccc3[nH]2)n1 587186177 PYJWEKXKPYRDFZ-UHFFFAOYSA-N 463.029 2.584 0 1 JFAF COCCN(CC(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2)C[C@@H]1NC(=O)[C@@H]2CCCC[C@@H]2N1 618014313 QZPMGCUEIPVBAW-QTEQDKRBSA-N 486.613 2.609 0 1 JFAF O=C1Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[C@@]12NCCc1cc(-c3ccccc3)ccc12 962668311 NIGZPKMCLOBSDY-AREMUKBSSA-N 475.570 2.716 0 1 JFAF O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CCO[C@@H](CO)C2)c(-c2cncnc2)c1 1772575891 ANDSLVATAOPENN-GOSISDBHSA-N 475.427 2.887 0 1 JFAF CC(C)(O)[C@@H](NC(=O)Nc1cc2[nH]nc(NC(=O)N3CCOCC3)c2cn1)c1ccc(F)cc1 1772622407 XVNQMLPTMAHALG-SFHVURJKSA-N 471.493 2.595 0 1 JFAF CC(=O)OC[C@]1(C)[C@H](OC(C)=O)CC[C@]2(C)[C@@H]1[C@H](OC(C)=O)C(=O)[C@H](C)[C@@]21CC[C@](C)(CCO)O1 2356428908 BTOUAJKAVXLICM-KKHZKBMKSA-N 496.597 2.745 0 1 JFAF Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)CC1 1333268 ORBBGQCDKZCTOV-UHFFFAOYSA-N 484.043 2.944 0 3 JFAF aggregator N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 13650510 FANFGHMHYZLRJI-QRWLVFNGSA-N 496.514 2.578 0 1 JFAF Cc1[nH]c(CC2=c3cc(S(=O)(=O)N(C)c4cccc(Cl)c4)ccc3=NC2=O)c(C)c1C 16052528 YMJLSOJLEXWATP-UHFFFAOYSA-N 455.967 2.972 0 1 JFAF in-vivo CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N(C)C)c1ccc(C)nc1C 34643507 CEGJBJAALZUUPN-QKEQKLBSSA-N 476.621 2.984 0 1 JFAF CC(C)(C)OC(=O)CN1C(=O)N(CC(=O)OC(C)(C)C)[C@@H]2CCCN2C(=O)[C@@H]1Cc1ccccc1 40766702 JDOZCBWOVLKNFB-VQTJNVASSA-N 487.597 2.967 0 1 JFAF COc1ccc(CNc2nc(N3CC[C@H](NC(C)=O)C3)nc3cc(OC)c(OC)cc23)cc1OC 82126876 NTFBXEXSYDZETQ-KRWDZBQOSA-N 481.553 2.991 0 1 JFAF CCCCO[C@H]1C[C@@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)CCNC(=O)OCc2ccccc2)C1 82198461 RRNIRMQDFVKXGL-UDIDDNNKSA-N 491.629 2.612 0 1 JFAF C[C@@H]1CN(c2ncc(OCc3ccc(S(C)(=O)=O)cc3)cn2)CCN1C(=O)OC(C)(C)C 84741683 XEKZYGCNVPYPIU-MRXNPFEDSA-N 462.572 2.905 0 1 JFAF CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2OC[C@@H](C)NC[C@H]1C 95688123 CIHWLOZLJDNWEW-MCFFVMPBSA-N 479.574 2.720 0 1 JFAF Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)[C@@H]2CC[C@H](CC(=O)O)O[C@@H]2CO3)cc1 95888665 CYCKPJCRWPEVAR-OZOXKJRCSA-N 474.535 2.651 0 1 JFAF CN(C)C(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)NCc4ccccc4)cc3C(=O)N2C)O1 95893221 IOGMTQBPALZMTJ-KJXAQDMKSA-N 480.565 2.867 0 1 JFAF O=C(C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@H](CO)O1)NCC1CC1 95899980 TYQFRAHFUDYSNU-OITMPTDNSA-N 490.553 2.537 0 1 JFAF CO[C@H]1[C@@H]([C@H](CC(N)=O)N(Cc2ccccc2)C(=O)NCc2ccccc2)O[C@@H]2OC(C)(C)O[C@H]12 103296612 BEDBTOVQHOXVGB-LKAHAZCJSA-N 483.565 2.534 0 1 JFAF O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2C[C@H](O)[C@@H](CO)C2)c(-c2cncnc2)c1 224408872 HZMFUMITZSYYDC-BEFAXECRSA-N 491.882 2.748 0 1 JFAF Nc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)C3CCS(=O)(=O)CC3)cc2F)cn1 224767043 QVNUISWUKSKDJA-UHFFFAOYSA-N 461.540 2.883 0 1 JFAF CN(C)CCn1ccc(Nc2ncc3c(n2)-c2c(nn(C)c2-c2ccc(-c4cnn(C)c4)nc2)CC3)n1 224957545 KXWPCIASWBFLMB-UHFFFAOYSA-N 495.595 2.940 0 1 JFAF Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)O[C@H](C)CF)CC2)c1F 299824512 BKEOSKPDNQWDSX-GFCCVEGCSA-N 486.497 2.853 0 1 JFAF NS(=O)(=O)c1ccc(CCc2nc3c(Br)cnc(Br)c3[nH]2)cc1 586930362 RAFSRDCVIYXAQK-UHFFFAOYSA-N 460.151 2.916 0 1 JFAF O=C1N=c2ccc(NC(=O)CSc3nnc(N4CCCC4)n3-c3cccc(Cl)c3)cc2=N1 618013562 RLJBIVNIOAOBQN-UHFFFAOYSA-N 467.942 2.625 0 1 JFAF CCOC(=O)C[C@H]1N(C(=O)OCc2ccccc2)CC[C@]12N[C@H](C(=O)O)Cc1cccc(F)c12 962892819 FAYJDWRQYSXXNV-DFIYOIEZSA-N 470.497 2.984 0 1 JFAF O=C1CC[C@H](N2Cc3c(SCc4ccc(CN5CCOCC5)cc4)cccc3C2=O)C(=O)N1 1857562325 UYPHQYKJFHYPMY-NRFANRHFSA-N 465.575 2.572 0 1 JFAF Cc1c(Cl)c(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@@H]3CC(C)(C)C[C@@]3(O)C=C(CO)[C@]12O 2356339658 SETJNSDQZJKGBR-ZVBXDABRSA-N 452.931 2.826 0 1 JFAF C[C@]12CC[C@@H](O)[C@](C)(CO)[C@H]1Cc1sc(=Nc3cccnc3)[nH]c1[C@H]2CC(=O)NC1CC1 2356558277 RTUUCBWLVBBIHW-IVTYTIQISA-N 456.612 2.788 0 1 JFAF CC(=O)OCC(C)=CC(=O)O[C@H]1C[C@@H](C)C2=CC[C@@](C)(C=C3OC(=O)C(COC(C)=O)=C31)O2 2356691571 OQJIZQWPTRMVNH-PBPZHQAMSA-N 460.479 2.811 0 1 JFAF COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCCN2CCCC2=O)c(OC)c1 4081104 GTTBBQMCVPYPRE-AHWVRZQESA-N 494.592 2.990 0 1 JFAF CC(=O)OCC(=O)[C@@]1(OC(C)=O)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@H](O)C[C@@]21C 8035341 BOBLHFUVNSFZPJ-UVUAMPLCSA-N 494.531 2.985 0 1 JFAF CC(C)C[C@H](C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)n1c(=O)[nH]c2ccccc2c1=O 16025356 JDCCMERWOVUAQP-NHCUHLMSSA-N 462.506 2.570 0 1 JFAF biogenic CC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C 29555455 QXGARSOCVVMJQH-SQNIBIBYSA-N 487.494 2.843 0 1 JFAF CC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 82172768 LHGJITGBLVXEPD-LADGPHEKSA-N 486.657 2.684 0 1 JFAF COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccncc1)C[C@@H](C)[C@@H](OC)CN(C)C2=O 95688676 MPHSNZGGXIVNOW-IECBHUPTSA-N 484.597 2.673 0 1 JFAF Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C)O3)cc1 95824147 GJDDCVVUYDCWDJ-YDIMBITNSA-N 489.638 2.506 0 1 JFAF Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C)O2 95861632 TWUMLXAFJYWUKN-YRVVQQKDSA-N 459.547 2.717 0 1 JFAF O=C([C@H]1[C@H]2c3ccc(-c4ccccc4F)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)C1CCC1)N1CCCCC1 95881768 FMCRALLOZMCEMF-MNPDLOSFSA-N 493.579 2.957 0 1 JFAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccccc2)O1)NCc1ccccc1F 95885845 RXGXOOUJCCVMIE-JVSAHFFESA-N 471.529 2.673 0 1 JFAF CN1C(=O)c2cc(NC(=O)c3cccs3)ccc2OC[C@H]2O[C@@H](CC(=O)N3CCOCC3)CC[C@@H]21 95888539 BONYGYTVWOCACC-SLYNCCJLSA-N 499.589 2.630 0 1 JFAF COC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NS(=O)(=O)c4cccc(F)c4)cc3C(=O)N2C)O1 95889073 BVHGDLJKDXBORL-LRQRDZAKSA-N 492.525 2.570 0 1 JFAF COc1cccc(-c2ccc3c(c2)CCn2c-3cc(OC[C@@H]3COCCO3)nc2=O)c1OC 142911178 NVXCVOSFBURWAP-SFHVURJKSA-N 450.491 2.945 0 1 JFAF CC(C)[C@H]1c2nc3cc(CO)c(S(C)(=O)=O)cc3n2CCN1c1nccc(C(F)(F)F)n1 147740741 CABUZECPUSGGRX-KRWDZBQOSA-N 469.489 2.958 0 1 JFAF COc1cccc(N2CCN(C(=O)[C@H]3[C@@H]4C=C[C@@]5(CN(Cc6ccccc6Cl)C(=O)[C@@H]35)O4)CC2)c1 169364074 BYZCBTXPYHQRRF-LUFNOOMBSA-N 493.991 2.979 0 1 JFAF CC1(C)CC[C@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(CO)(CO)[C@@H]5CC[C@]43C)[C@H]2O)[C@H]1O 238737033 YTPSEXGRXPRENP-KMTLEGEXSA-N 492.697 2.780 0 1 JFAF CCCn1c(=O)c2c(nc(-c3ccc(OCCN(C)c4ccccn4)cc3)n2CC)n(C)c1=O 299828548 QLEXSYOAWITMBO-UHFFFAOYSA-N 462.554 2.904 0 1 JFAF COc1ccc2ncc(F)c(CCN3CC[C@@H](NCc4cc5c(s4)CCCN5)[C@@H](O)C3)c2n1 299853049 DREYGDJWAFTMIL-NQIIRXRSSA-N 471.602 2.965 0 1 JFAF O=c1[nH]c(=O)n(C[C@H]2C3CCC(CC3)[C@@H]2Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)o1 299858239 DMGXNXJIKAWOHP-JJIXEQETSA-N 469.452 2.658 0 1 JFAF CCS(=O)(=O)c1ccc2nc(CNS(=O)(=O)c3ccc(Br)s3)[nH]c2c1 586943011 VLDWFSBUHOZORM-UHFFFAOYSA-N 464.388 2.659 0 1 JFAF COC(=O)C(C(=O)OC)c1cc(OC)n(-c2nn(COc3ccccc3F)cc2Cl)c1OC 587945269 JHOAQGFQUYWEOW-UHFFFAOYSA-N 481.864 2.950 0 1 JFAF O=C(NCc1ncc[nH]1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F 1772651158 VPQPZHLNSRAJRK-WMZOPIPTSA-N 452.486 2.980 0 1 JFAF CC(C)c1nc(N2CCC(C3=C4C(=NC(=O)[C@@H](O)[C@H]4C(F)(F)F)NN3)CC2)cc(C(F)(F)F)n1 1857534980 TZPBCZSNZYQIRK-ZFWWWQNUSA-N 492.424 2.675 0 1 JFAF CCC(=O)Nc1ccc(OC)nc1N[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O 1857587968 KXMADFYWKLBABS-WAOWUJCRSA-N 462.547 2.712 0 1 JFAF CN1CCc2cc(-c3nc(-c4ccc(S(=O)(=O)N(C)C5CC5)cc4)c[nH]c3=N)ccc2C1=O 1857610313 OOQGEGXGUWLOPU-UHFFFAOYSA-N 463.563 2.634 0 1 JFAF C[C@H](CCCC[C@H](O)CC(=O)O)O[C@@H]1O[C@H](C)[C@H](OC(=O)c2c[nH]c3ccccc23)C[C@@H]1O 2356345459 RHSYRFCZUCKPGK-HLTQIJNFSA-N 463.527 2.990 0 1 JFAF C[C@@H](CCC(=O)N[C@H](CO)C(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 2356855129 QZPAFDYRAFLSMC-JBGWRLKUSA-N 479.658 2.955 0 1 JFAF O=C(NC[C@@H]1COc2ccccc2O1)[C@H]1[C@@H]2C=C[C@@]3(CN(Cc4ccccc4Cl)C(=O)[C@@H]13)O2 4035220 XPLPTUWDJQHVAP-LMICEFOSSA-N 466.921 2.578 0 1 JFAF COCCOc1ccc(C(=N)N)cc1/C=C\C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1 13442343 ONPJEEMOLWACEF-LCYFTJDESA-N 494.573 2.962 0 1 JFAF CC(C)Cn1c(=O)n(C)c(=O)c2cn(Cc3ccc(O)c(I)c3)cc21 13603274 RZYHQWDKWCNHHX-UHFFFAOYSA-N 453.280 2.516 0 1 JFAF CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cnc2ccccc2n1 26265450 HFUFFFSLWGHGEP-OUOWLKGYSA-N 464.566 2.836 0 1 JFAF COc1cc(/C=C\c2ccc(OC)c(OP(=O)(O)O)c2OP(=O)(O)O)cc2c1OCO2 43022449 IWXVUUJPIBINSU-ARJAWSKDSA-N 476.267 2.546 0 1 JFAF O=C1[C@@H](NS(=O)(=O)c2ccc3c(Cl)c[nH]c3c2)CCN1c1cc2c(cc1F)CNCC2 43132742 IAQKGCCHBVFSJU-SFHVURJKSA-N 462.934 2.690 0 1 JFAF CC(C)(C)[C@@H]1COC[C@H](COC(=O)N2CCC(CO)CC2)N1S(=O)(=O)c1ccc(Cl)cc1 64527918 MSWDKLVRBJNSSU-QUCCMNQESA-N 489.034 2.985 0 1 JFAF CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CC(C)C 82165202 JRUGMYSZGLVLMH-FCHUYYIVSA-N 472.630 2.730 0 1 JFAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)CCNC(=O)OCc2ccccc2)C1 82198466 YKNUWQKSPBYYKT-YTFSRNRJSA-N 491.629 2.612 0 1 JFAF CCCNC(=O)N1CC2(CCN(C(=O)C3CC3)CC2)c2c([nH]c3cc(OC)ccc23)[C@H]1CO 95666673 NYOCRFDBSLJLFP-HXUWFJFHSA-N 454.571 2.915 0 1 JFAF CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(-c3cccnc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 95708535 ZYRLYIRXWRLBRT-FGSXEWAUSA-N 490.626 2.567 0 1 JFAF CNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4cc(F)cc(F)c4)cc3C(=O)N2C)O1 95893086 RQAOUBOGQGVTCU-QFUCXCTJSA-N 473.476 2.734 0 1 JFAF O=C1[C@@H](NS(=O)(=O)c2cc3c(Cl)nccc3s2)CCN1Cc1cc2c[nH]ccc-2n1 100754923 AOMFYYQRDAUXRC-HNNXBMFYSA-N 461.956 2.857 0 1 JFAF CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)CN2C(=O)CSc3cc(Cl)ccc32)CC1 101441298 CUOJIYNDLPFWMR-FZNQNYSPSA-N 474.048 2.782 0 1 JFAF COc1cccc(NC(=O)[C@@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3C)N(C(C)C)C(=O)[C@H]24)c1 102979968 RZFCFNKCEHOXSQ-NZEPFWDRSA-N 481.593 2.888 0 1 JFAF C[C@@H]1CN(CC(=O)N2CC(C)(C)c3cnc(Cc4ccccc4)cc32)[C@@H](C(=O)N2CCCCC2)CN1 219024267 XDWDCBMRYQGDMQ-QFQXNSOFSA-N 489.664 2.971 0 1 JFAF C[C@@H]1O[C@@H](O[C@H](C)CCCC[C@@H](O)CC(=O)O)[C@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12 219962893 RHSYRFCZUCKPGK-IQWQIVRHSA-N 463.527 2.990 0 1 JFAF in-vitro Cn1ccc(Nc2ncc3c(n2)-c2c(nn(C)c2Cc2cccc(-c4cnn(CC(=O)O)c4)c2)CC3)n1 224942453 YUIOENQMCZQWAY-UHFFFAOYSA-N 495.547 2.992 0 1 JFAF CCOC(=O)COc1ccc(NC(=O)COc2ccc(/C=C3\SC(=O)NC3=O)cc2)cc1 299833314 RNUUZUHWKMAYDF-WQRHYEAKSA-N 456.476 2.970 0 1 JFAF COCCNC(=O)c1cccc(NC(=O)CCc2nc3cc(-n4cccn4)c(F)cc3[nH]2)c1 587231820 RFZLVFULFWKVAR-UHFFFAOYSA-N 450.474 2.835 0 1 JFAF COc1cnc2ccc(=O)n(CCN3CCN(C(=S)NCc4ccc(Cl)cc4)CC3)c2c1 653793325 YJUJNFJYJAUTSZ-UHFFFAOYSA-N 472.014 2.751 0 1 JFAF COC(=O)C(=O)C[C@@]1(c2cnn(-c3ccccc3)c2C)NC[C@H]2CC(=O)N(C)c3cccc1c32 963035435 ROYQFMTVXHUXMW-WGDIFIGCSA-N 458.518 2.610 0 1 JFAF O=C1C[C@@]2(N[C@H](C(=O)O)Cc3c2cnc2ccccc32)c2c(c3cccc4c3n(c2=O)CCC4)O1 963232520 OGKHIYLXALWXRM-DCFHFQCYSA-N 467.481 2.648 0 1 JFAF C[C@@H](Nc1nccc(N2C(=O)OC[C@H]2[C@@H](C)O)n1)c1nc(-c2ccc3c(c2)OC(F)(F)O3)no1 1772631479 RGPKYJCYYMOGBR-FOGDFJRCSA-N 476.396 2.727 0 1 JFAF COc1cc(C(=O)NCCN(C)C)ccc1Nc1ncc2c(n1)N(C1CCCC1)[C@H](C)C(=O)N2C 1857753682 VBDIOKSSYUZONA-MRXNPFEDSA-N 481.601 2.634 0 1 JFAF Cn1ncc(-c2ccc(C(=O)N(c3ncccc3Cl)[C@@H]3CCCNC3)cc2F)c1-c1nn[nH]n1 1857770255 WDDHVXHOLRXCMY-CQSZACIVSA-N 481.923 2.854 0 1 JFAF CCCCCCC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H](O)[C@@]1(O)[C@@H](C[C@@H](O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O 27896066 JXCDGKDLNGJEOP-ZRWSKYNGSA-N 482.658 2.690 0 1 JFAF Cc1nc2cc(OC[C@@H](O)CN3CCN(CC(=O)Nc4c(C)cccc4C)CC3)ccc2o1 28099712 HWCAHWFWTGNIBN-FQEVSTJZSA-N 452.555 2.749 0 1 JFAF COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NCCN)c4)c3n2)cc(OC)c1OC 36348841 VPXOKNAMQOWRGX-UHFFFAOYSA-N 462.510 2.878 0 1 JFAF COC(=O)C1=NN(c2ccccc2)[C@@H]2[C@H]3N(c4ccccc4)N=C(C(=O)OC)N3c3ccccc3N12 73223557 HPEWCQXSLZUOOT-DNQXCXABSA-N 482.500 2.979 0 1 JFAF Cc1cccc(S(=O)(=O)N[C@H]2CC[C@@H](CCNC(=O)Nc3cc(F)ccc3F)O[C@@H]2CO)c1 95675799 GELVUGAWQDMXAC-NBHGPNQESA-N 483.537 2.672 0 1 JFAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)c1ccccc1)[C@H](C)CO2 95693289 JFYAEFCKASRCBE-IECBHUPTSA-N 497.592 2.918 0 1 JFAF CCC(=O)N(C)C[C@H]1Oc2cc(-c3ccccc3OC)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C 95709212 YOZXXSDCLYOUBN-YZZKKUAISA-N 490.622 2.999 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cnccn2)Oc2ncc(-c3cccc(F)c3)cc2C1=O 95709627 QPUVPVVSQJLGSC-DGGJZMOXSA-N 493.539 2.670 0 1 JFAF CN(C)C(=O)[C@H]1[C@H]2c3ccc(-c4ccccc4F)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)c1ccccc1 95881205 KPTJUAUFKIFHHY-ZMUKGBGYSA-N 475.520 2.547 0 1 JFAF CO[C@@H](CN(C)C(=O)c1ccccc1F)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccccc1 95898999 CZAUCXDPQANXEN-SVMVAKDDSA-N 466.575 2.621 0 1 JFAF O=C(NCC[C@H]1CC[C@H](NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@@H](CO)O1)C1CC1 95907464 JDRWJDRTHJASNY-AKIFATBCSA-N 474.579 2.582 0 1 JFAF CS(=O)(=O)NCCSc1nc(N)nc(-c2c(Cl)cc3c4c(cccc24)COC3)n1 103229056 VHXXRRBKPQYFCA-UHFFFAOYSA-N 451.961 2.599 0 1 JFAF COc1ccc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCCN2CCN(C)CC2)c(OC)c1OC 104186670 OAWPUFQJHWDEOU-ISKFKSNPSA-N 496.608 2.558 0 1 JFAF COc1c(N2CCOCC2)cc(C(=O)Cn2nc3ccc(Cl)nn3c2=N)cc1C(C)(C)C 115493928 ANHBRMBHKAZADD-UHFFFAOYSA-N 458.950 2.689 0 1 JFAF Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@@H](N)C[C@]2(CCO2)C1 209925915 PAFIQWLYVDXRIE-VERVWZFWSA-N 489.552 2.743 0 1 JFAF Cc1ccc([C@H](CN2CCC2)N2CCN(c3ncnc(N)c3-c3cn[nH]c3)CC2)c(F)c1F 219317697 DZBIXVFNNIYAMP-SFHVURJKSA-N 454.529 2.605 0 1 JFAF CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(C(=O)O)c(F)cc2[nH]1 586935298 HKKYICDHKGKUAM-AWEZNQCLSA-N 489.934 2.508 0 1 JFAF Cc1c(NS(=O)(=O)c2ccc3nc(C[S@](=O)CC4CC4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C 586960517 VMWSFLIPASXBEJ-MGBGTMOVSA-N 499.618 2.820 0 1 JFAF O[C@](CN1CCC(c2nc(-c3cccnc3)no2)CC1)(Cn1cncn1)c1ccc(F)cc1F 653751693 FXBNQVSTEWXAHB-HSZRJFAPSA-N 467.480 2.769 0 1 JFAF N[C@@H]1CC[C@@]2(N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)c2ccccc21 963702592 KGTLEVGTTNTASK-RBOWJBJUSA-N 471.557 2.756 0 1 JFAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ncc(C(F)(F)F)cn2)C[C@H]1c1ccc(F)cc1 1772631334 NDMYCWRNUYFBOK-SFHVURJKSA-N 486.491 2.849 0 1 JFAF CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(C(=O)O)c2)o1 1857607919 BRHPGJGDRPZCNS-MRXNPFEDSA-N 489.525 2.891 0 1 JFAF CC(=O)c1ccc(NC(=O)NC[C@H]2C[C@H]3CCN2C[C@H]3CN2CCN(C3=CC=C[CH]N3)CC2)cc1 2356817582 GCJWODNYJMPUMB-VDKIKQQVSA-N 477.633 2.501 0 1 JFAF CC(C)(O)CC[C@H](C[C@H](O)[C@H](Cc1ccccc1F)NC(=O)c1cnc2ccccc2n1)C(N)=O 26268500 QWILIPYTZQNZQV-FHZYATBESA-N 482.556 2.514 0 1 JFAF CNC(=O)[C@@H]1CC=C[C@@H]1n1cnc2c(NCc3ccccc3I)ncnc21 29132309 WFTSGWJZPFCMCC-HIFRSBDPSA-N 474.306 2.906 0 1 JFAF C[C@@H]1CCCCN1S(=O)(=O)CCNc1nc(N2CCN(C)CC2)nc2ccc(Cl)cc12 45339215 BCYXGFUHEVHSPR-MRXNPFEDSA-N 467.039 2.651 0 1 JFAF CCCNC(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)c2ccccc12)C(=O)NCCC 49050454 QQUHKMXBYGMSKA-GOSISDBHSA-N 453.992 2.973 0 1 JFAF CCCCOC(=O)COC(=O)CN(C)C(=O)c1csc(-c2cc(OC)cc(OC)c2)n1 82085807 CPOJJPDLJVVBIW-UHFFFAOYSA-N 450.513 2.786 0 1 JFAF O=C(Nc1cc(F)ccc1F)N[C@@H]1CC[C@@H](CC(=O)N2CCc3ccccc3C2)O[C@@H]1CO 95677770 BOSRLBMZBBTOKS-CZTZKLFOSA-N 459.493 2.970 0 1 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cncnc3)cnc2O[C@@H]1CN(C)Cc1ccccc1 95700939 ONUSHOGUXXBGPH-KHCICDEESA-N 461.566 2.891 0 1 JFAF CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1ccncc1)O2 95826543 KQAWHVHJNCBECU-UMEGOILYSA-N 497.640 2.893 0 1 JFAF Cc1nn(C)cc1NC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)NC(C)C)cc3C(=O)N2C)O1 95891903 XOJCFKWHPQYSTA-WEYGHZABSA-N 498.584 2.668 0 1 JFAF CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)c2ccccc2N(CCc2ccccc2)C1=O 96285507 PSGSLGLCJFCTCM-FPOVZHCZSA-N 450.583 2.748 0 1 JFAF C[C@H](C(=O)N[C@H]1[C@@H]2C[C@]3(F)C[C@H]1C[C@](O)(C2)C3)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 100066036 UNJXSHLBIKAOCS-MBKOLEHSSA-N 470.511 2.759 0 1 JFAF C[C@H]1C=NC(S(=O)(=O)N2CC[C@H]3[C@@H](CO)N(C)c4ccc(-c5ccc(F)cc5)cc4[C@H]32)=N1 100136569 UQGZZSUIIYPYNY-DNEUNLEDSA-N 456.543 2.825 0 1 JFAF CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](N)CC(C)(C)CC(=O)N1C[C@@H](C(=O)OC)Cc2ccccc21 299813871 VROPGBJWKDHPPG-RJSMDTJLSA-N 489.657 2.802 0 1 JFAF CCOc1ccccc1C1=NO[C@H](c2ccc(OC)cc2OC)[C@@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 299881104 NKPXOCATCVLYCS-WQWSHVPRSA-N 481.549 2.931 0 1 JFAF CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(CN4CCOCC4)cc3[nH]2)C(C)C)cc1 586937284 LNXLDTAANAJBKL-XMMPIXPASA-N 499.637 2.707 0 1 JFAF COC(=O)CCS(=O)(=O)CC[C@]1(C)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963164998 AZZKSJBKCLBFML-YOEHRIQHSA-N 471.881 2.541 0 1 JFAF Cc1ccn2ccnc2c1N1CCCN(CC2CCN(C(=O)[C@H]3C[C@@H]4CC[C@H]3O4)CC2)CC1 1772606578 QSEJKZDQJMVJPH-RJGXRXQPSA-N 451.615 2.961 0 1 JFAF CC(=O)N1CCN(c2cccc(-c3cc(Br)c4c(N)ncnn34)c2)C(=O)C1(C)C 1772625579 XXAVMCPRJUMLMZ-UHFFFAOYSA-N 457.332 2.715 0 1 JFAF C=CC(=O)NCCCC[C@H](NC(=S)Nc1ccccc1)C(=O)N1CCN(c2cccc(C)n2)CC1 1857642984 ZUQUNTANPOAAKB-QFIPXVFZSA-N 494.665 2.866 0 1 JFAF CC(C)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](C(=O)N[C@H](CO)Cc1ccccc1)C(C)C 2356325340 OAVSVIJLWLCLNU-BFLUCZKCSA-N 481.637 2.621 0 1 JFAF CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1F 2664981 ZEYDZWDKIXOGCP-INIZCTEOSA-N 480.514 2.527 0 3 JFAF Cc1c(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4 26772270 PWZHQQRINOAQAY-GOSISDBHSA-N 483.521 2.595 0 1 JFAF biogenic CC[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccncc1 27332107 OVROCRRDOHIOQB-LEWJYISDSA-N 468.554 2.503 0 1 JFAF NCc1ccc(CNC(=O)Cn2c(-c3cccc(N)c3)c(Cl)nc(NC3CCC3)c2=O)cc1 28709917 MMGDHPDFKPQSQJ-UHFFFAOYSA-N 466.973 2.885 0 1 JFAF Cc1c(S(=O)(=O)c2ccc(Cl)cc2)c2c(NS(C)(=O)=O)cccc2n1CC(=O)O 34208827 CNMKJYVZCCEGHW-UHFFFAOYSA-N 456.929 2.892 0 1 JFAF O=C(c1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1)N1CCN(S(=O)(=O)C2CCCC2)CC1 72114364 CIQMBOHDGQEIRF-UHFFFAOYSA-N 466.563 2.620 0 1 JFAF COc1cc([C@@H]2Oc3cc([C@H]4Oc5cccc(O)c5C(=O)[C@@H]4O)ccc3O[C@H]2CN)ccc1O 72176162 RWAYZYCBHONLAA-WAABAYLZSA-N 465.458 2.624 0 1 JFAF COc1cc2nc(N3CC[C@H](NC(=O)CCc4ccc(F)cc4)C3)nc(NC[C@H](C)O)c2cc1OC 82119268 WKPIEHJHLZUILL-LPHOPBHVSA-N 497.571 2.907 0 1 JFAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)Cc2ccccc2)N(C(=O)Cc2ccccc2OC)C1 82198152 GTJNUOJLRNZIBB-RBZQAINGSA-N 468.594 2.744 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3cnccn3)cc2OC[C@@H](C)N(CC2CC2)C[C@H]1C 95689876 OMCAOHFEXVQYKR-QZTZHPFYSA-N 481.597 2.945 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCC2)Oc2cc(-c3cccnc3)ccc2S1(=O)=O 95717338 AICQADSEMJKDTM-IEGUWTFLSA-N 487.622 2.776 0 1 JFAF CNC[C@@H]1Oc2ccc(NC(=O)Nc3ccc(F)cc3)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C 95819436 XWWJNUKJYPTBSW-WCJKSRRJSA-N 458.534 2.838 0 1 JFAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)C1CCC1)CC31CN(C(=O)c2ccccn2)C1 95867727 DNTRTSDMDMDTCA-OAQYLSRUSA-N 460.534 2.641 0 1 JFAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N3CCc4ccccc4C3)N(C(=O)C3CCC3)[C@@H]21 95879012 FRGRVHRUFKTVLM-FMDWKPCVSA-N 487.600 2.757 0 1 JFAF CCNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4ccccc4)cc3C(=O)N2C)O1 95891922 NYOZZLGEOQLALK-KAGYGMCKSA-N 451.523 2.846 0 1 JFAF O=C(Nc1ccc(F)cc1)N[C@H]1CC[C@H](CCNS(=O)(=O)c2cccc(Cl)c2)O[C@H]1CO 95905065 XCGQTSQKFVBIMC-HOJAQTOUSA-N 485.965 2.878 0 1 JFAF O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ncc2ccccc2n1 96913983 QLMRVAXCWUYKMJ-RJUSJQNVSA-N 498.583 2.698 0 1 JFAF O=C(NCc1ccnc(S(=O)(=O)C2CC2)c1)c1cncc2c1cnn2-c1ccc(F)cc1 114106378 BROKKQVCHSVGSW-UHFFFAOYSA-N 451.483 2.821 0 1 JFAF Cc1nn(C)c(C)c1N(CC(F)F)S(=O)(=O)c1ccc(-c2ccnc(N3CCNCC3)c2)cc1 199935628 OZDFQTLYOJBXDX-UHFFFAOYSA-N 490.580 2.969 0 1 JFAF c1ncc(-c2cc(CNc3nc(Nc4cc(C5CC5)[nH]n4)cc(N4CCOCC4)n3)on2)cn1 203004223 MKWQDIHKDBLXPF-UHFFFAOYSA-N 460.502 2.714 0 1 JFAF COC(=O)C1=C(CN(C)C2(C(=O)O)CC2)NC(c2nccs2)=N[C@]1(C)c1ccc(F)cc1 205330810 DRGKTTMRTGHCOM-OAQYLSRUSA-N 458.515 2.524 0 1 JFAF Cc1cccc(C(=O)N2CCOC[C@H]2Cc2cc(Cl)cc(-n3nccn3)c2)c1-n1nccn1 205634914 KXYYELXHLGICGL-HXUWFJFHSA-N 463.929 2.894 0 1 JFAF O=C(NC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3CC[C@@H]12)c1ccc(Cl)s1 299823290 DWIJIDWSULQVIV-HOTGVXAUSA-N 461.927 2.835 0 1 JFAF O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3cc4nc(O)[nH]c4cc3[nH]2)c1 586943628 BFQOKOXCWCODHA-UHFFFAOYSA-N 488.957 2.756 0 1 JFAF CC(=O)c1ccc(CCN2NC(Nc3ccccc3)=C3C(=O)N(C)C4=N[C@@H]5CCC[C@@H]5N4[C@H]32)cc1 653689972 ICHUOQWMUTVJLY-OTNCWRBYSA-N 470.577 2.966 0 1 JFAF COC(=O)C1=C(CN2CCC[C@@H]2C(=O)O)NC(c2nccs2)=N[C@@]1(C)c1ccc(F)cc1 1857574855 GQSSEEBYBSGHIV-ZHRRBRCNSA-N 458.515 2.524 0 1 JFAF CCCC(=O)O[C@]1(C)CC[C@H](O)[C@](C)(O)C[C@H]2O[C@H]1[C@@H]1[C@H](C(C)C)[C@H](O)C[C@@](C)(OC(C)=O)[C@@H]21 2356386416 HYZSFQYDTXGBOB-VNKVPTQBSA-N 484.630 2.743 0 1 JFAF C[C@@H]1C[C@]2(O)C(=O)[C@]3(C)[C@H](O)[C@@H]4[C@H](CC[C@]3(C)[C@H](O)[C@H]2[C@H]1OC(=O)c1ccccc1)C4(C)C 2356400523 BINXIALJEOVUMZ-KWUPFHHJSA-N 456.579 2.982 0 1 JFAF CCOC(=O)[C@]12CCCC=C1N(Cc1ccc(OC)cc1)C(=O)[C@@H]2CC(=O)NCCCOC 201477371 QQMMZGWNKTXSJG-CPJSRVTESA-N 458.555 2.814 0 3 JFAF CCCCc1nn([C@H](C)C(=O)NC)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13832680 LWSXBIHXAZTDKP-MRXNPFEDSA-N 460.542 2.590 0 1 JFAF C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2nc(NS(C)(=O)=O)sc12 29128488 GOFYUEAKHHJNFS-MRVPVSSYSA-N 461.541 2.821 0 1 JFAF Cc1oc2nc1C(=O)N[C@@H](C)c1nc(cs1)C(=O)N[C@H](C)c1nc(cs1)C(=O)N[C@H]2C 40401344 VSHFFGIAFGCZHA-YIZRAAEISA-N 460.541 2.682 0 1 JFAF in-vitro COc1ccc2ncc(F)c(CCN3CCC4(CC3)COC(c3cc5c(cn3)OCCO5)=N4)c2n1 45189343 GKKIOLGDKNHKRQ-UHFFFAOYSA-N 479.512 2.798 0 1 JFAF CC(C)(C)c1ccc(S(=O)(=O)Nc2ccccc2Cn2nc(N3CCNCC3)ccc2=O)cc1 45322738 VTUJPGOJEPHAIW-UHFFFAOYSA-N 481.622 2.800 0 1 JFAF CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CC(C)C 82166003 NCNYTSJHQNEMHJ-DHIUTWEWSA-N 472.630 2.811 0 1 JFAF CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(C(=O)Cc2cccnc2)C[C@H]1C 95680953 NWWOVMXOWDCFAU-YTZAWJCFSA-N 482.581 2.615 0 1 JFAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@@H]1CN(C)C(=O)C1CCC1 95717342 AICQADSEMJKDTM-IUKKYPGJSA-N 487.622 2.776 0 1 JFAF CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCc3ccccc3)O[C@@H]1CO2 95888976 YTFHTDOWQQCAMT-IEIRFRATSA-N 451.523 2.732 0 1 JFAF COC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4cccc(OC)c4)cc3C(=O)N2C)O1 95889125 DXBWUUUJCKRXRZ-VCOUNFBDSA-N 468.506 2.891 0 1 JFAF O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@H]2[C@@H](CO)O1)NCc1cccnc1 95899561 QSDRGMJBHYBIPD-YCYVKTGYSA-N 451.523 2.521 0 1 JFAF O=C(Nc1ccc(F)cc1)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCOCC3)O[C@@H](CO)[C@H]1O2 95900793 FIOSTBRHNPGFJR-FVSDWULHSA-N 485.512 2.713 0 1 JFAF COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N[C@@H](C)c3ccccc3)O[C@H](CO)[C@H]1O2 95902083 ALLGXHRZPBERLG-SPKYLNSMSA-N 454.523 2.533 0 1 JFAF Cc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CCn3cc(-c4ccccc4F)nn3)O[C@@H]2CO)cc1 95907697 UQNSPHZOCFKNMB-JWNTYJGQSA-N 474.558 2.670 0 1 JFAF COC(=O)[C@@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@@H]2C[C@@H](OC(=O)CC(C)=O)[C@@H]1OC 169355156 QBZQSENKKXVNNZ-BRMGGVPNSA-N 498.576 2.811 0 1 JFAF COc1cc(N)c(I)cc1-c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1 587179413 WUAICBCYMNELLN-UHFFFAOYSA-N 472.308 2.676 0 1 JFAF COc1ccc([C@H](NC(=O)c2ccc3cnc(N[C@H]4C[C@H](O)C4)nc3c2)c2cnn(C)c2)cc1F 1772584147 QZDHHOYJWQEBGR-YDHSSHFGSA-N 476.512 2.966 0 1 JFAF CN1CCOc2c1cnn1c(-c3ccc4c(F)c(F)cc(NCC5(F)CCNCC5)c4n3)nnc21 1857583822 MSNPLCILYPRIGG-UHFFFAOYSA-N 484.486 2.950 0 1 JFAF COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc4c(cc3s1)OCO4)CCNC2 1857616546 WKVVTUXWRVDVLM-UHFFFAOYSA-N 460.581 2.964 0 1 JFAF CC(=O)O[C@@H]1O[C@@H]2O[C@@H]3OC(=O)C(=CC[C@]4(OC(C)=O)CCCC(C)(C)C4)[C@@H]3[C@H]2[C@H]1OC(C)=O 2356421543 NMUUJHGEYJKFAT-MCPGPWTPSA-N 480.510 2.528 0 1 JFAF COc1ccc([C@@H]2C[C@H](C(F)(F)F)N3NC(C(=O)NCCCn4ccnc4)=CC3=N2)cc1OC 12846098 IYSSDWDRGDYJPI-HNAYVOBHSA-N 478.475 2.585 0 3 JFAF C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)Cc1cccc(C(F)(F)F)c1 61945412 DXNYPMFBKGSJNE-NPPFBWRTSA-N 497.562 2.953 0 3 JFAF COc1cc(Br)c([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCO)cc1OC 4039809 YDQFCNAQLAJHGD-PZJWPPBQSA-N 492.370 2.733 0 1 JFAF O=C1Nc2ccc(-c3ccccc3)cc2C(=O)N2CCN(S(=O)(=O)c3cccs3)C[C@@H]12 12604977 LLRIHVMDHKDHHZ-IBGZPJMESA-N 453.545 2.883 0 1 JFAF biogenic Nc1cc(-n2nnnc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2F)ccc1Cl 13487246 FQOXOHNGEPIOGP-UHFFFAOYSA-N 487.904 2.604 0 1 JFAF CC1CCN(N(CCCC(=O)Nc2ccc(S(N)(=O)=O)cc2)N2CCC(C)CC2)CC1 40866782 NRHCLLDEPJFJNY-UHFFFAOYSA-N 451.637 2.649 0 1 JFAF O=C(NCc1ccccc1)c1cnc(N2CCN(C[C@H]3CCCOC3)CC2)nc1NC1CC1 72115030 HVMJQIUPXKXGJP-HXUWFJFHSA-N 450.587 2.530 0 1 JFAF CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2OC[C@H](C)NC[C@H]1C 95688122 CIHWLOZLJDNWEW-VVBPWWLESA-N 479.574 2.720 0 1 JFAF COCC(=O)N(C)C[C@H]1Oc2cc(-c3ccc(C)cc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 95715457 HHUWVPUKASKKRS-SELNLUPBSA-N 490.622 2.535 0 1 JFAF CCS(=O)(=O)N1CC2(CN(Cc3ccccc3)[C@@H](CO)c3c2c2ccc(OC)cc2n3C)C1 95795979 AZAGJVKDZFCXDD-QFIPXVFZSA-N 469.607 2.639 0 1 JFAF CCCN1[C@H](C(=O)Nc2nccs2)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4OC)c3=O)[C@@H]21 95881849 FBORFXHKEDCJEC-HXHBTQRASA-N 480.590 2.993 0 1 JFAF CCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3C(=O)N2C)O1 95888297 XRADVZUPMFTAIH-LYHRCORUSA-N 495.532 2.574 0 1 JFAF O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccccn1 95902049 WYDHQCWIOCTAOJ-FVSDWULHSA-N 451.523 2.521 0 1 JFAF COC(=O)CCCC[C@@H](Cc1ccccc1)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1 96900574 SAMMWGASWGWLGX-UGKGYDQZSA-N 464.584 2.731 0 1 JFAF COc1cccc(NC(=O)[C@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3C)N(C3CC3)C(=O)[C@H]24)c1 102979750 QTZCWHXTHJQDTO-WXQFENBFSA-N 479.577 2.642 0 1 JFAF CNC(=O)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 104390986 UQRWDYNEIAUWBW-NRFANRHFSA-N 496.612 2.719 0 1 JFAF CO[C@H]1/C=C\[C@@H](C)CC[C@@H]2C[C@H](C[C@](O)([C@@H]3CSC(=O)N3)O2)OC(=O)/C=C(\C)CC[C@@H]1O 169290613 OIRNCQGGSINBCB-RRTOZBRVSA-N 469.600 2.679 0 1 JFAF CCOC(=O)CNc1nc(CS(=O)(=O)/C=C/c2c(OC)cc(OC)cc2OC)ccc1OC 169338542 OAOIHRJUGCBJLK-MDZDMXLPSA-N 480.539 2.677 0 1 JFAF CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@@H](OCc2cccc(OC)c2)CN1C(=O)Cc1ccccc1OC 299881011 NFMPBBMKZMCHNC-ZZQRAECTSA-N 498.620 2.956 0 1 JFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(S(=O)(=O)NCCC(=O)O)cc2)N1 587843320 YNGQVEYVUIVVDB-WLRWDXFRSA-N 471.348 2.965 0 1 JFAF CN1C(=O)C[C@@H]2CN[C@]3(C=C(CN4CCN(c5cccc(Cl)c5)CC4)OCC3=O)c3cccc1c32 963015814 BGVMFIGOADYPFJ-DNOBIOAJSA-N 493.007 2.894 0 1 JFAF CNc1cc(F)cc2c3c(N4CC[C@H](N(C)C)C4)[nH]c(CNC(=O)c4ccco4)nc-3nc12 1857767581 AQJBHKNEDXKTCW-AWEZNQCLSA-N 451.506 2.907 0 1 JFAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@@]5(O)C[C@@H](O)[C@@H](O)[C@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C 2356500161 OJOIREGWGDMNGQ-MPDLUGNYSA-N 464.643 2.850 0 1 JFAF COc1ccc(CCNC(=O)C2=Cc3c(nc4ccccn4c3=O)N(Cc3ccco3)[C]2N)cc1 2356838264 ORAOFQPVHNCCDC-UHFFFAOYSA-N 470.509 2.507 0 1 JFAF CC1CCN(c2c(NCc3ccc(C(=O)NC[C@H]4COc5ccccc5O4)cc3)c(=O)c2=O)CC1 20760850 HWRRMZOULQQOTA-FQEVSTJZSA-N 475.545 2.701 0 3 JFAF aggregator COCCCN1C(=O)[C@@H](CC(=O)NCc2cccc3ccccc23)CC(C(=O)N2CCOCC2)=C1C 199362879 IJHKUEIUFWKQKF-HSZRJFAPSA-N 493.604 2.864 0 3 JFAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)COc4ccc(OC)cc4)CC3)cc21 13178997 GGNSVZQNFAYQGK-UHFFFAOYSA-N 483.496 2.595 0 1 JFAF O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)c3ccc(F)c(Cl)c3)CN21)Nc1ccccc1 15708066 JGAVYEOMNVMNGH-QKLQHJQFSA-N 458.921 2.569 0 1 JFAF biogenic COc1ccc(/C=C/C(=O)N2CCN(c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)CC2)cc1 26836266 QHSTVOKRTSYOED-FNNZQJQASA-N 496.539 2.658 0 1 JFAF N=C(N)c1cccc(C(=O)N[C@@H](C(=O)NCC2CCC(CN)CC2)c2cccc(Cl)c2)c1 27848359 DHHRDAFJGXXXRG-CPAJTMIGSA-N 455.990 2.976 0 1 JFAF Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCc1nc(C)c(CCc2ccccc2)[nH]c1=O 28825456 RMDHBUSXNKWAQY-QHCPKHFHSA-N 462.594 2.805 0 1 JFAF O=C(O)[C@H]1[C@H]2CC[C@H](C2)[C@H]1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 34013843 ZZVNNBLFSQQZJU-QAUUSVLYSA-N 461.367 2.762 0 1 JFAF CCOC(=O)c1cccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H]2OC[C@@H]3n2nnnc2Sc2ccccc2)c1 36366988 ARMAHQUDYAYCBL-ZGXWSNOMSA-N 497.533 2.957 0 1 JFAF biogenic O=C(Cn1nnc(NC(=O)c2ccc(Cl)s2)n1)Nc1ccc(-n2ccccc2=O)cc1F 43118559 WDQYHPMZCRLJPH-UHFFFAOYSA-N 473.877 2.569 0 1 JFAF Cc1ccc(S(=O)(=O)NC[C@H]2C[C@H]3CCN2C[C@@H]3CN2CCN(c3ccccc3)CC2)cc1 43527300 QTPFNGXWDZIFHN-GIFXNVAJSA-N 468.667 2.806 0 1 JFAF biogenic COc1ccc(S(=O)(=O)N2C[C@H](C(=O)N3CC(CN)C3)c3ccccc32)c2ccccc12 49037223 DVVPUVMWZHQFNZ-FQEVSTJZSA-N 451.548 2.558 0 1 JFAF CC(=O)N1CCN(c2nc(NCc3cnc4ccccc4c3)c3c(n2)C(=O)N(C(C)C)C3)CC1 84635490 CTNRCYKVGGRNOG-UHFFFAOYSA-N 459.554 2.670 0 1 JFAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c1ccccc1)O2 95703084 QTAVZODTPXRUHS-CRXNKMEDSA-N 473.595 2.656 0 1 JFAF O=C(Cc1ccccc1)N1CC2(C1)[C@@H](c1ccccc1)[C@H](CO)N2S(=O)(=O)Cc1ccccc1 95796674 YARRORVCEIFVGQ-AHWVRZQESA-N 476.598 2.800 0 1 JFAF CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCc3ccccc3)O[C@@H]1CO2 95888972 YTFHTDOWQQCAMT-XKCSPQBFSA-N 451.523 2.732 0 1 JFAF O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1cccnc1 95900436 MRXIFVFTBXIAKP-GPYREICYSA-N 451.523 2.521 0 1 JFAF O=c1ccn(COCCCS(=O)(=O)C[C@@H](c2ccccc2)c2cccc(OCC3CC3)c2)c(=O)[nH]1 96172647 MXTYUINRLDYADW-DEOSSOPVSA-N 498.601 2.937 0 1 JFAF CC(C)(C)C[C@H](N)C(=O)N[C@H]1CC[C@@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@@H]21 96921372 VACJIGVPQNOKFI-QCSYZSNVSA-N 461.550 2.984 0 1 JFAF O=c1nc(Nc2ccc(OC(F)(F)F)cc2)n(Cc2ccc(Cl)cc2)c(=O)n1CCO 200511795 SPZDSFVDXNQRAX-UHFFFAOYSA-N 456.808 2.741 0 1 JFAF C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)C(=O)[C@H]1O 238743034 KYBYRSYYFWFXDN-XVSJZSRMSA-N 498.613 2.801 0 1 JFAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4cccc(S(N)(=O)=O)c4[nH]3)ccc2s1 587032785 ANVAWCFFSSEMGG-UHFFFAOYSA-N 488.547 2.757 0 1 JFAF CN1[C@@H](C(=O)O)[C@]2(NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)c2ccccc2S1(=O)=O 962955200 KOCFPDURVKQRQC-SIKLNZKXSA-N 496.507 2.688 0 1 JFAF CCOC(=O)C1=C2CNC(=O)CN2C(c2nccs2)=N[C@H]1c1ccc(F)cc1Br 1857632267 GBVBWUXPEZADIS-INIZCTEOSA-N 479.331 2.795 0 1 JFAF CN1[C@H](CCC(=O)NCc2ccc(F)cc2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1cn(C)c2ccccc12 2356808825 AKLMNQGTPUGQIM-JBBQQGGESA-N 491.611 2.787 0 1 JFAF CC(=O)Nc1ccc(CN(C)c2c(C)nc3ccc(C(=O)NCCCN4CCCC4=O)cn23)cc1 61926476 NQXFJSWVEZSXCU-UHFFFAOYSA-N 476.581 2.980 0 3 JFAF C[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 787146 VOXVOZKQQBRZRA-AVRDEDQJSA-N 499.011 2.573 0 1 JFAF CN1CCN(c2ncc3nc(CCc4ccccc4)c(=O)n(Cc4ccc(F)cc4)c3n2)CC1 4238213 KQEUZBSJBDVYHZ-UHFFFAOYSA-N 458.541 2.911 0 1 JFAF COC(=O)c1ccccc1NC(=O)O[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccco4)n3)CO[C@H]12 5434075 MXTBZWXHGGKURW-MTFMMBMASA-N 466.450 2.719 0 1 JFAF biogenic OCCN(CCO)CCCNc1c(Br)cccc1Nc1ncnc2ccncc12 29133425 BQICCMIEJPWOLO-UHFFFAOYSA-N 461.364 2.620 0 1 JFAF FC(F)c1nc2ccccc2n1-c1nc(N2C[C@@H]3CC[C@H](C2)O3)nc(N2C[C@@H]3CC[C@H](C2)O3)n1 58534050 QHOFEIMPDKZGDB-GEEKYZPCSA-N 469.496 2.883 0 1 JFAF COc1cc2nc(N3CCN(c4ccccn4)CC3)nc(NCCCN3CCCC3=O)c2cc1OC 82131909 VZBYDRDWULUHHY-UHFFFAOYSA-N 491.596 2.793 0 1 JFAF COCOC[C@@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2cc(C(F)(F)F)nn2C)cc1 84687570 ALIAANHEIOKVQC-HNNXBMFYSA-N 490.504 2.855 0 1 JFAF Cn1cnc(S(=O)(=O)N2CCCCN3[C@@H](CO)[C@H](c4ccc(-c5ccccc5F)cc4)[C@@H]3C2)c1 95874768 OCCYCJPDBOZLNG-SONWIMMPSA-N 484.597 2.840 0 1 JFAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2cccc(C(F)(F)F)c2)O1)NCc1ccncc1 95885421 BKDRKWVRDLNVBB-GSPCLOLRSA-N 493.526 2.916 0 1 JFAF CNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Nc4ccc(F)cc4)cc3C(=O)N2C)O1 95888724 XSYZRIRFQCAOIM-QFUCXCTJSA-N 470.501 2.986 0 1 JFAF CNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4ccc(F)c(F)c4)cc3C(=O)N2C)O1 95888893 DLOPSSMXAYDQAW-MFMILTCTSA-N 473.476 2.734 0 1 JFAF CO[C@H](CN(C)C(=O)c1ccccc1F)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccccc1 95899002 CZAUCXDPQANXEN-KGVIQGDOSA-N 466.575 2.621 0 1 JFAF O=C(C[C@H]1C[C@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccc2c(c1)OCO2 95900531 LBWAYGFZRYCTOK-GRQFOZIHSA-N 494.544 2.855 0 1 JFAF Cc1ccccc1-c1ccc([C@H]2[C@H]3CN(C(=O)CN4CCOCC4)CCCCN3[C@H]2CO)cc1 100124232 RCRQYMSZVCQGIU-PBWSGDRGSA-N 463.622 2.745 0 1 JFAF C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc(O)c(C(=O)O)c3)nc2n1 139408330 ZQTMOTJPZBYVQV-GJZGRUSLSA-N 465.510 2.546 0 1 JFAF COc1ccc(C(=O)C2CCN([C@H]3CCN(Cc4nc5ccsc5c(=O)[nH]4)C3=O)CC2)cc1 142607881 BPXQHNKTRNOWCL-IBGZPJMESA-N 466.563 2.689 0 1 JFAF CNCCOC(=O)/C=C1/CC[C@H]2[C@@H]([C@@H](O)C[C@@H]3[C@]2(C)CC[C@@H](OC(C)=O)[C@]3(C)C(=O)OC)[C@H]1C 238753258 WRJOCQMOVOLQJC-YXYBDMDVSA-N 479.614 2.630 0 1 JFAF CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)n2ccnc2n1 299871417 YMFLRYOELCBVBK-UHFFFAOYSA-N 474.525 2.816 0 1 JFAF COc1cc(C(=O)NCc2cn([C@@]3(C(C)C)Oc4cc5oc(=O)ccc5cc4C3=O)nn2)ccc1O 473090063 UPBVNEKEUGAOJI-VWLOTQADSA-N 490.472 2.613 0 1 JFAF Cc1c(NS(=O)(=O)c2ccc3nc(C[S@@](=O)CC4CC4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C 586960530 VMWSFLIPASXBEJ-XIFFEERXSA-N 499.618 2.820 0 1 JFAF COc1cc2nc(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)[nH]c2cc1OC 586961271 QWRXKUDYZYGMOP-UHFFFAOYSA-N 470.507 2.522 0 1 JFAF CCOC(=O)[C@@H]1[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H](C[C@@]13Oc1cc(OC)cc4c1C(=O)[C@H]3C4)N2C 587434724 ABVBIXNJVNVKGC-GMCFXJFBSA-N 486.565 2.684 0 1 JFAF COC(=O)c1nnn(-c2c(-c3ccc(OC)cc3)[nH]c3c(C(=O)O)cccc23)c1C(=O)OC 587638924 JWGKWWABGPPMFO-UHFFFAOYSA-N 450.407 2.696 0 1 JFAF O=C(O)CCNc1nc(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc(-n2nccn2)n1 653694181 FZPGMFKEBYDDAA-UHFFFAOYSA-N 463.329 2.577 0 1 JFAF COC(=O)[C@H](CCC(=O)O)CP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C 653697648 GRVJHCFFIJUTSE-CYBMUJFWSA-N 468.436 2.960 0 1 JFAF Cc1oc([C@H](CC(C)C)NC(=O)CC2CCCCC2)nc1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O 653754364 ZINCKGDHLAWIAG-ROUUACIJSA-N 492.621 2.603 0 1 JFAF N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@@H]1c1cccc(C(=O)O)c1F 963700250 DAOUCHSEWNZJHV-FUDKSRODSA-N 478.476 2.727 0 1 JFAF N[C@H]1CC[C@]2(N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)c2ccccc21 963702582 KGTLEVGTTNTASK-HQQJGFCBSA-N 471.557 2.756 0 1 JFAF CCn1c(=O)c(CCC(=O)NCCN2CCOCC2)c(C)c2c(C)nn(-c3cccc(C)c3)c21 15942466 LWXDAKVLZJJYMV-UHFFFAOYSA-N 465.598 2.513 0 3 JFAF COc1ccc(CN2C(=O)[C@H](CC(=O)NCc3cccs3)CC(C(=O)N3CCOCC3)=C2C)cc1 61921961 LAKZYRWUQOMOIT-FQEVSTJZSA-N 497.617 2.945 0 3 JFAF CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN1CCOCC1)CCCC3)C(=O)N2 13588485 UQIPWVWRJALLFY-PGMHBOJBSA-N 484.622 2.559 0 1 JFAF Cn1c(=O)c2[nH]c(-c3ccc(COC(=O)N4CCN(c5ccccc5)CC4)cc3)cc2n(C)c1=O 40880828 YWUJCPSADGKYGD-UHFFFAOYSA-N 473.533 2.691 0 1 JFAF CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(CN4CCOCC4)cc3)nc1-2 42201293 HVRRMJKBJSKZOK-UHFFFAOYSA-N 461.570 2.646 0 1 JFAF CC[C@H](COC)Nc1nc(N2CCN(C(=O)c3ccncc3)CC2)nc2cc(OC)c(OC)cc12 82118439 TVOJWWGGWDWBPN-GOSISDBHSA-N 480.569 2.841 0 1 JFAF C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)Cc1ccc(C(F)(F)F)cc1 95846070 QAXWADXATYBNKX-NJNPRVFISA-N 497.562 2.953 0 1 JFAF O=C(C[C@@H]1C=C[C@@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1)N1CCC(Cc2ccccc2)CC1 95868927 ALYQGPHSYLUEOP-CAOCKLPOSA-N 484.618 2.521 0 1 JFAF COc1ccc(S(=O)(=O)N2CC[C@@H]3[C@H](CO)Nc4ccc(Br)cc4[C@@H]32)cc1 95878155 JRNHIKOKVRFSSE-AYOQOUSVSA-N 453.358 2.996 0 1 JFAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2ccccc2)O1)N[C@@H]1CCN(Cc2ccccc2)C1 95885958 SNPRHMRNSNFAAR-VNFNVIIVSA-N 493.648 2.577 0 1 JFAF N[C@H]1C[C@@H](N2Cc3cn(S(=O)(=O)C4CCCC4)nc3C2)CO[C@@H]1c1cc(F)c(F)cc1F 96177961 QYUWWVKKEPRUDZ-YIILKADPSA-N 470.517 2.594 0 1 JFAF COc1ccccc1OCCNC[C@H](O)COc1ccc2c(c1)Nc1ccccc1S2(=O)=O 96939652 NSFBKGRFHKVDCS-KRWDZBQOSA-N 470.547 2.993 0 1 JFAF COC(=O)c1cc2[nH]c(-c3cc(S(=O)(=O)NC[C@@H]4CCCO4)ccc3C)nc2cc1OC 586946863 UISSBKPZXDHCFU-AWEZNQCLSA-N 459.524 2.791 0 1 JFAF COC(=O)[C@@H](CC(=O)O)c1cc(O)n(C[C@H](c2cccc(Br)c2)N(C)C)c1OC 587941674 VKMVEBIGEKCJQF-JKSUJKDBSA-N 469.332 2.999 0 1 JFAF N=C(N)N1CCN(C(=O)c2cc(-c3ccc(CN4CCOCC4)cc3)nc3ccc(F)cc23)CC1 1772619169 GKQOTBDHOQSRQW-UHFFFAOYSA-N 476.556 2.524 0 1 JFAF CC1CCN(C(=O)[C@@H](CCn2ccnc2)NS(=O)(=O)c2cc(Cl)c(N)c(Cl)c2)CC1 1772636150 TXCJGZQGRIXSLW-QGZVFWFLSA-N 474.414 2.768 0 1 JFAF COc1cc2nc(C)[nH]c(=N[C@H](C)c3cccc(C4(O)COC4)c3)c2cc1O[C@H]1CCOC1 1857561217 WFUUGFRDERFFLT-BEFAXECRSA-N 451.523 2.927 0 1 JFAF O=S(=O)(NC[C@@H]1C[C@H]2CCN1C[C@@H]2CN1CCN(c2ccccn2)CC1)c1ccc(Cl)cc1 2356298198 BBRXITMNROUUBD-URVUXULASA-N 490.073 2.546 0 1 JFAF CCCNC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)NCc3ccco3)[C@H](O)CC[C@H]2[C@@]1(C)CO 2356314138 JURATYQCDVFJTQ-RHEDTODXSA-N 450.576 2.977 0 1 JFAF CC(=O)c1ccc(NC(=O)NC[C@@H]2C[C@H]3CCN2C[C@@H]3CN2CCN(C3=CC=C[CH]N3)CC2)cc1 2356817579 GCJWODNYJMPUMB-CUYJMHBOSA-N 477.633 2.501 0 1 JFAF C[C@@H]1Cc2ccccc2N1C(=O)Cn1c(=O)oc2cc(S(=O)(=O)NC3CCCC3)ccc21 6577631 VLSQQUKEAKGUJW-OAHLLOKOSA-N 455.536 2.793 0 3 JFAF aggregator C[C@H](CC(=O)O)N[C@@H]1CCN(c2nc3c(-c4ccc(F)cc4F)cc(C(=O)O)c(=O)n3cc2F)C1 26838396 NDIAFNFHXPAYOH-DGCLKSJQSA-N 490.438 2.509 0 1 JFAF O=C(NC[C@H]1C[C@H]2CCN1C[C@@H]2CN1CCN(c2ncccn2)CC1)c1ccc(C(F)(F)F)cc1 43527472 FLXPYUZVLCKWFR-RZUBCFFCSA-N 488.558 2.758 0 1 JFAF biogenic CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C(=O)O[C@H]2O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)C(C)(C)CCC1 65748225 MTGFYEHKPMOVNE-ZQMQAOCTSA-N 476.566 2.953 0 1 JFAF biogenic,in-vitro COc1ccc2c(c1)c(CC(=O)NCCN1CCOCC1)c(C)n2C(=O)c1ccc(OC)c(OC)c1 84688953 JTFCNQYGIUYNGW-UHFFFAOYSA-N 495.576 2.655 0 1 JFAF Cc1cccc2cc(Cn3nc(C#CCO)c4c(N)ncnc43)n(-c3ccccc3F)c(=O)c12 88346148 OVIAKYKLZHEINE-UHFFFAOYSA-N 454.465 2.552 0 1 JFAF COc1ccc(S(=O)(=O)Nc2cccc(COCC(F)(F)F)c2)cc1N1CCNCC1 95575960 MJYDGFTWGILHRK-UHFFFAOYSA-N 459.490 2.985 0 1 JFAF CC(C)NC(=O)Nc1cccc2c1O[C@H](CN(C)Cc1ccncc1)[C@@H](C)CN([C@H](C)CO)C2=O 95665287 WTVPLRCBVUENMZ-YCRNBWNJSA-N 483.613 2.964 0 1 JFAF COCCN1CCN(c2cc3c(Nc4ccc(C)cc4F)c(C(N)=O)nnc3cc2OC)CC1 96913693 RCPJYIPGRPCJFQ-UHFFFAOYSA-N 468.533 2.697 0 1 JFAF CNc1nc2cc(F)ccc2n1-c1nc(N2CCOC[C@H]2C)cc(C2([S@@](C)(=N)=O)CC2)n1 100630955 IVKZEHQGPBBLPD-FZAOIFNZSA-N 459.551 2.887 0 1 JFAF Nc1ccc(CN2C(=O)C(Nc3ccc(N4CCOCC4)cc3)=C(c3ccccc3)C2=O)cn1 136462995 JDHWLVUZCIEPGC-UHFFFAOYSA-N 455.518 2.893 0 1 JFAF CN1C[C@]23C[C@H]4C[C@@H](O[C@@]4(C)C2)[C@@H]3[C@](C)(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)C1=O 169290952 IHCVVYRTFXUJSP-IFFRQSHNSA-N 458.511 2.567 0 1 JFAF O=C1[C@@H]2[C@@H](C(=O)N1CCCCN1CCN(c3cncc(Cl)n3)CC1)[C@@H]1CC[C@@H]2[C@H]2CC[C@H]21 169303563 ZCZUBGDGYWIBGQ-KVEFOAQZSA-N 458.006 2.699 0 1 JFAF O=C(CN1CCN(CCO)CC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1 169311808 PISSUKZNROHTRJ-UHFFFAOYSA-N 464.954 2.776 0 1 JFAF COc1ccc(S(=O)(=O)c2ccccc2)c(Cc2c3c(n(CC(=O)O)c2C)CCNC3=O)c1 205450958 LTJKQLWDQZZPRF-UHFFFAOYSA-N 468.531 2.599 0 1 JFAF CCN(CC)CCCn1c(=O)c(=Cc2ccc3c(c2)OCO3)s/c1=C1\C(=O)Nc2ccc(C)cc21 299809530 VRJNUEUNSQYBJB-ACUGFPOBSA-N 491.613 2.659 0 1 JFAF CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N[C@H](C)CO 299884600 UCISBBQNEXWNKO-PJDOPKHESA-N 482.577 2.790 0 1 JFAF CCOC(=O)Cn1nc2ccc(Nc3c(C)n(O)c4cc(F)c(OCC)cc4[n+]3=O)cc2n1 377840340 YEXZQRKLVWCUNW-UHFFFAOYSA-N 457.442 2.691 0 1 JFAF CCN(CC)S(=O)(=O)c1ccc2nc(CNS(=O)(=O)/C=C\c3ccc(C)cc3)[nH]c2c1 586940773 FTWRXZAZNQYBRG-SEYXRHQNSA-N 462.597 2.992 0 1 JFAF N[C@@H](N=O)c1ccc2nc(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)[nH]c2c1 587139859 QKVNFKVAXFKKKJ-KRWDZBQOSA-N 498.334 2.876 0 1 JFAF COC(=O)c1cc(-n2c(O)cc([C@H](CC(=O)O)C(=O)O)c2O)c(Cl)cc1Br 587936997 MCELHWKUIJPKEI-ZETCQYMHSA-N 462.636 2.734 0 1 JFAF COC(=O)[C@@H]1C[C@]2(CCN1C(=O)OC(C)(C)C)N[C@H](C(=O)O)Cc1c2cnc2ccccc12 963227157 MQMGZLBGKCSEOX-JXQFQVJHSA-N 455.511 2.602 0 1 JFAF Cc1c(C(=O)N2Cc3ccccc3C[C@H]2C(=O)NC(C)(C)C)cnn1-c1nc(O)c2c(n1)CCC2 1857600211 DIXYLHWYXOMWHH-NRFANRHFSA-N 474.565 2.647 0 1 JFAF CN1CCN(NC(=O)CN2C(=O)S/C(=C\c3c(Cl)ccc(Cl)c3Cl)C2=O)CC1 1857752737 HGSYUTHQDDLTJN-JYRVWZFOSA-N 463.774 2.962 0 1 JFAF COc1ccc(C=Cc2ccc3c(c2)C(=O)N2CC[C@@H](NC(=O)c4cnccn4)[C@@H]2C(=O)N3)cc1 2356308071 OSAKBNRRXKVYOV-FYYLOGMGSA-N 469.501 2.621 0 1 JFAF COCC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3ccc(OC)c(OC)c3)[C@H](O)[C@H]2[C@@H]1C 2356310682 CQDKDTUUTFVPEQ-AOSSYLCBSA-N 490.641 2.911 0 1 JFAF Cc1ccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@]3(Cc4ccccc4)C(=O)N(Cc4ccccc4)CC(=O)N23)o1 15941144 JCYXNEHTXDIBJO-DOUCHOMGSA-N 497.551 2.726 0 3 JFAF N=C(N)c1cccc(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)c1 2047642 PRMSFVUWLBPPLY-UHFFFAOYSA-N 462.984 2.872 0 1 JFAF in-vivo O=C1CC2(CCCC2)[C@H](O)C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1 3798527 JFLFNSMJIVQGSO-OAQYLSRUSA-N 456.612 2.879 0 1 JFAF O=C(O)CN1C(=O)[C@@]2(CC(=O)N(Cc3cc(F)cc(Cl)c3)C2=O)c2cc(Cl)ccc21 14976708 LPIWZNGOWJMOET-HXUWFJFHSA-N 451.237 2.761 0 1 JFAF CC[C@H]1CCCCN1CCCNC(=O)[C@@H]1CCCN(S(=O)(=O)N2C[C@@H](C)C[C@@H](C)C2)C1 15890404 AQEKSTLGBKNJNN-MBDNFAEBSA-N 456.697 2.692 0 1 JFAF COc1ccc(NC(=O)CN2CCN(C[C@@H](O)COc3ccc4sc(C)nc4c3)CC2)cc1 22932352 FNIBFLURRBMCPO-LJQANCHMSA-N 470.595 2.609 0 1 JFAF C[C@@H]1C[C@@H]2[C@@H]3CCC4=Cc5c(cnn5-c5cccnc5)C[C@]4(C)[C@@H]3[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO 40499258 SSBQUIPIWUTIFJ-VFZWQECSSA-N 477.605 2.959 0 1 JFAF O=c1[nH]c2cc(F)ccc2n1C1CCN(C2CCN(S(=O)(=O)c3ccccc3)CC2)CC1 40943333 YYFWUVQKYICWEJ-UHFFFAOYSA-N 458.559 2.959 0 1 JFAF O=C(NC[C@H](O)c1cccnc1)c1ccc(N2CCC3(CCc4c(F)cccc4O3)CC2)nn1 45348538 HOQQCLUGZIOACX-NRFANRHFSA-N 463.513 2.838 0 1 JFAF COc1ccc(S(=O)(=O)N(Cc2ccc(-c3nnn[nH]3)c(F)c2)Cc2ccccn2)cc1 49125537 CBJBNXDBGFACAG-UHFFFAOYSA-N 454.487 2.801 0 1 JFAF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)N[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]2O)C(C)(C)CCC1 58584043 DMBLNHFHTQZFLY-KIBSMRAQSA-N 475.582 2.526 0 1 JFAF CN(C)CCCNc1nc(NCc2ccc3c(c2)OCO3)nc(NCc2ccc3c(c2)OCO3)n1 73200085 GFCNYOGZIWLIOS-UHFFFAOYSA-N 479.541 2.917 0 1 JFAF COc1cc(OC)cc(-c2nc(C(=O)N3CCC[C@@H](C(=O)N4CCCNCC4)C3)cs2)c1 82081395 JPMGTGMCGLTDFI-MRXNPFEDSA-N 458.584 2.501 0 1 JFAF Cc1ccccc1S(=O)(=O)N[C@@H]1CC[C@@H](CCn2cc(-c3ccc(F)cc3)nn2)O[C@H]1CO 95676511 KDMIEVSCRLGCNO-VWPQPMDRSA-N 474.558 2.670 0 1 JFAF O=C(NCC[C@H]1CC[C@H](NC(=O)C2CCOCC2)[C@H](CO)O1)c1cc(Cl)cc(Cl)c1 95677937 BBKVVMQWFBDXMC-QYZOEREBSA-N 459.370 2.565 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3cc(C)on3)cc2OC[C@@H](C)N(C(C)=O)C[C@H]1C 95687445 VQZUIODMJHYRIP-DOQJBMMISA-N 472.542 2.588 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cccc(F)c2)Oc2ncc(-c3cncnc3)cc2C1=O 95708280 XIASHNOIPGUFTA-DGGJZMOXSA-N 493.539 2.670 0 1 JFAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)NC(C)C)CC31CCN(C(=O)c2cnccn2)CC1 95867803 FKOSOIDZXAWLFY-OAQYLSRUSA-N 492.580 2.608 0 1 JFAF O=C(Nc1ccc(F)cc1)N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2cccc(Cl)c2)O[C@@H]1CO 95905066 XCGQTSQKFVBIMC-DFQSSKMNSA-N 485.965 2.878 0 1 JFAF CC(=O)N1CCN([C@H]2CC[C@H](NC(=O)c3cc4c(C)nn(C5CCOCC5)c4s3)CC2)CC1 114713336 HKLSCOYQKMRIFC-KDURUIRLSA-N 473.643 2.963 0 1 JFAF O=C(Cc1c(Cl)cc/c(=N\CC(F)(F)c2ccccn2)n1O)NCc1ccccc1-n1cncn1 137297138 MXTBZNXFKQQBES-MWAVMZGNSA-N 499.909 2.906 0 1 JFAF CCCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cccc(OC)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 169295232 ZDOUKWULYSCXNZ-DIUYKWSVSA-N 467.566 2.643 0 1 JFAF CC1(C)C(N)=N[C@](C)(c2cc(NC(=O)c3cnc(C(F)F)cn3)ccc2F)CS1(=O)=O 207118076 PRODEHRJOZCZNV-IBGZPJMESA-N 455.462 2.585 0 1 JFAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(Nc4nc5ccc(F)cc5s4)nc23)N1 219521493 FZUPJVFBVSZGJC-ACAGNQJTSA-N 450.459 2.976 0 1 JFAF C[C@@H](/C=C/[C@@H](C)[C@H]1C[C@H](O)[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)[C@@](C)(O)CO 255272533 VAALKQOZZRQIEK-RCGMEIHISA-N 480.686 2.634 0 1 JFAF CC1(C)OC[C@]2([C@H](O)CC(=O)O)[C@@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]321 257548201 SZSLZBYOLTYIOE-JSEQWAFHSA-N 488.533 2.658 0 1 JFAF endogenous,in-man COc1ccc(-n2c(C)nc3c(NCCN4CCOCC4)nc(-c4cccnc4)nc32)cc1OC 653861642 AQUCGRSLAGESOV-UHFFFAOYSA-N 475.553 2.947 0 1 JFAF COc1ccc2c(c1OC)[C@@H](c1ccc(N(C)CCO)nc1)N(C(=O)c1ccccc1N)CC2 963140924 NQPVEVWPJLOMMP-XMMPIXPASA-N 462.550 2.897 0 1 JFAF CCOC(=O)C(Br)(Br)[C@]1(C)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963471967 OFUAPMQCLXYCMV-ZUZCIYMTSA-N 465.138 2.564 0 1 JFAF Cn1cc2c(n1)CN([C@@H]1Nc3c(C(N)=O)cccc3[C@H](NCc3c(F)cccc3C(F)(F)F)N1)C2 1857758135 QGDJLBVPXWMNMJ-FGZHOGPDSA-N 489.477 2.780 0 1 JFAF COc1ccc2c(c1O)[C@]13CCN(C)[C@@]14C[C@H]2O[C@]4(O)[C@H](OC)[C@H](OC(=O)C=Cc1ccccc1)C3 2356400699 HIDHXGLBVLLDSU-OZHRIXDDSA-N 493.556 2.920 0 1 JFAF CC(C)[C@@H](C)C=C[C@H](C)[C@@H]1CC[C@@]2(O)[C@]3(O)C(=O)[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356610303 XVBWIRYDRDXAIY-HHMOFOMQSA-N 478.670 2.985 0 1 JFAF COC(=C[C@@H](C=CC=C(OC)C(=O)O)[C@H](C=CC=C(OC)C(=O)O)C=C(OC)OC)OC 2356732638 LVNCRDSEESDLJQ-HZPDHXFCSA-N 454.472 2.829 0 1 JFAF CCO[C@@H]1OC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)=C[C@H](C2CC2)[C@H]1CCCO 13656935 OJBUGWIKIZAKQC-IPVFLDMMSA-N 472.582 2.751 0 3 JFAF CC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NC[C@@H](O)c1ccccc1 27329922 CZZWUFZBGQIPTE-DNVJHFABSA-N 497.592 2.641 0 1 JFAF CON(CCCC/C=C\CCCCCCCCc1cccnc1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 35066434 YPJONPXFFNCTJJ-OGUBVRRVSA-N 480.646 2.745 0 1 JFAF COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](Cc3ccccc3)C(=O)OCCN)cs2)c1 82080884 UAYAASQPTLDWRB-IBGZPJMESA-N 455.536 2.670 0 1 JFAF NC(=O)[C@@H]1CCCN(c2ncc(C(=O)NCc3ccc4c(c3)OCO4)c(-c3ccc(F)cc3)n2)C1 82140042 UGTUJXPEZHRZME-QGZVFWFLSA-N 477.496 2.643 0 1 JFAF CC(C)C[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 82235310 VWLWCRGPRAXTGG-NKKJXINNSA-N 482.625 2.669 0 1 JFAF O=C(NCC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F 95563542 NFKACFNEFTYTHG-JTQLQIEISA-N 480.224 2.925 0 1 JFAF CO[C@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H](C)N(C(=O)C2CCCC2)C[C@H]1C 95679180 SZILYABJVRCWHA-YVHKJVDXSA-N 495.642 2.581 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CCOCC2)Oc2ncc(C3=CCCC3)cc2C1=O 95733575 UTNRSLHBUZLCKT-STSQHVNTSA-N 471.598 2.754 0 1 JFAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cc4ccccc4o3)cnc2O[C@H]1CN(C)S(C)(=O)=O 95810214 ZBBOAULRUZIJMW-DMPWYTOCSA-N 487.578 2.606 0 1 JFAF Cn1cnc(S(=O)(=O)N2CCCCN3[C@H](C2)[C@H](c2ccc(-c4ccccc4)cc2)[C@@H]3CO)c1 95874136 GJBZMAULFKEDFQ-CUYJMHBOSA-N 466.607 2.701 0 1 JFAF CC(C)(Oc1ccc(F)cc1Cl)C(=O)NC1[C@@H]2CC3C[C@@H]1CC(S(=O)(=O)CC(N)=O)(C3)C2 101102624 PEERJNNYPXHLDJ-SIYHKTPKSA-N 486.993 2.600 0 1 JFAF CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CC[C@H](c3ncccn3)C2)CC1 117618076 ANLFILZKMHVZNQ-OKZBNKHCSA-N 455.588 2.562 0 1 JFAF Cc1nc(CN2C(=O)c3c(nc(N4CCC[C@@H](N)C4)n3CC3CCC3)N3CCN=C23)nc2ccccc12 168369273 BFDQAZAVLYSIPZ-LJQANCHMSA-N 499.623 2.694 0 1 JFAF Cc1cc2nnc(C(=O)Nc3cncc(C(=O)c4cn(C(C)C)c5ncncc45)c3)c(C)n2n1 169708014 VANSNWWLTUZPKD-UHFFFAOYSA-N 455.482 2.945 0 1 JFAF Cc1ccc(-c2noc(C3(NS(C)(=O)=O)CCC3)n2)cc1NC(=O)c1cnc2ccccn12 206125225 AUBYKKLQGKVMBE-UHFFFAOYSA-N 466.523 2.873 0 1 JFAF C[C@@H]1O[C@@H](OCCCCCC[C@@H](O)CC(=O)O)[C@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12 219963576 HYGXRAVBIUWTNN-HIYLOANVSA-N 463.527 2.992 0 1 JFAF in-vitro CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4ccc(F)cc4[nH]3)cccc12 586935148 JVCLBGNFKPBNSK-SFHVURJKSA-N 455.515 2.816 0 1 JFAF N[C@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4c(O)nc(O)nc4[nH]2)cn3C2CC2)C1 587173648 ZKMQNYIYZJVJPW-NSHDSACASA-N 465.489 2.538 0 1 JFAF Cn1nc(C(=O)O)c(I)c1-c1nc2cc(F)c(-n3cccn3)cc2[nH]1 587180729 XZVZKMOFRLNCOF-UHFFFAOYSA-N 452.187 2.591 0 1 JFAF CCCc1c(O)ccc2c1O[C@H](c1c(N3CCC(C(N)=O)CC3)nc3ccccn3c1=O)CC2=O 587487878 YFILVMGRMINDRZ-FQEVSTJZSA-N 476.533 2.761 0 1 JFAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC[C@]4(C3)CC4(F)F)n2)cc1OC(F)F 653778385 GOZXTWBSCLKJCX-KQHSUYLTSA-N 466.439 2.935 0 1 JFAF O=C(NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)[C@@H]1CCCN1 27636768 ZDXMTXZZCUVANZ-QFIPXVFZSA-N 459.038 2.566 0 1 JFAF COC1=C2C(=C[C@H](OC)[C@H]1OC)CC[C@H](NC(=O)C(F)(F)F)c1cc(=O)c(OC)ccc12 27711399 HELYZYVXRIDSBU-UCLAIMLFSA-N 455.429 2.896 0 1 JFAF C[C@]1(CO)[C@@H](O)CC[C@@]2(C)[C@@H]1C[C@H](O)[C@@]1(C)Oc3cc(-c4ccccc4)oc(=O)c3C(=O)[C@H]21 28760411 WFDQGTRGUDCCLC-GREPRCGFSA-N 454.519 2.797 0 1 JFAF Cc1ccc(C(N)=O)cc1Nc1nc(NCCc2ccc(F)cc2)nc(N[C@H]2CCNC2)n1 36761677 DJPJVJSMYBLIDO-SFHVURJKSA-N 450.522 2.590 0 1 JFAF CN1C(=O)NC(=O)[C@@]12Cc1cc3ccc(CN4C[C@H]5CC(=O)Nc6cccc4c65)nc3cc1C2 49114947 BKBXKZHHJMLDJU-QUGAMOGWSA-N 453.502 2.700 0 1 JFAF COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@H](OC)[C@@H](C)CN[C@@H](C)CO3)cc1 95691729 ZTWKONBDQSNZML-QQMNAOGKSA-N 491.610 2.590 0 1 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)CCC(F)(F)F)ccc2O[C@H]1CN(C)C 95847845 KUNCVPRJUHPEOE-CLCXKQKWSA-N 459.509 2.678 0 1 JFAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(CC1CCOCC1)CC31CCN(C(C)=O)CC1 95865577 JIEYTLRJALICBY-QHCPKHFHSA-N 455.599 2.843 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(C)(=O)=O)OCc2ccccc2-c2ccccc2C1=O 95872616 UZINPKAPIFGTKL-STSQHVNTSA-N 460.596 2.603 0 1 JFAF COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]2N1Cc1ccc2c(c1)OCO2 95881823 ONPKFTYLPVPFLT-KYXKYNKESA-N 478.545 2.871 0 1 JFAF CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCC(F)(F)F)O[C@@H]1CO2 95889535 HIXNGWSKFWETLY-QILLFSRXSA-N 486.491 2.666 0 1 JFAF O=C(C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@@H]2[C@@H](CO)O1)N1CCCCC1 95899824 FRTNEHYRALGGPK-PFJUQGFLSA-N 486.590 2.884 0 1 JFAF COc1ccc(NC(=O)Nc2ccc3c(c2)[C@H]2C[C@@H](CC(=O)N4CCOCC4)O[C@H](CO)[C@H]2O3)cc1 95899932 DTSBIWWAPJKANM-VUHNXCBZSA-N 497.548 2.583 0 1 JFAF COc1cc(OC)cc(C(=O)C(=O)N2[C@@H]3CCC[C@@H]2[C@H]2c4c(cc(OC)cc4OC)CCN2C3=O)c1 100405864 PEJPMTSAMVAWNM-LGVFNWMJSA-N 494.544 2.793 0 1 JFAF COc1ccc(CCN2C[C@]34C=C[C@@H](O3)[C@@H](C(=O)NCc3ccccc3Cl)[C@@H]4C2=O)cc1OC 169305087 BQPRUULXSANZIM-DNRBGDKYSA-N 482.964 2.998 0 1 JFAF CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1c(F)cccc1F)C(C)C 211039065 ARPGUODPOBQTIF-JHVJFLLYSA-N 472.536 2.606 0 1 JFAF CS(=O)(=O)NCc1cccc(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)no2)c1 299854973 BWXAYDGOBJWNSB-HXUWFJFHSA-N 470.551 2.918 0 1 JFAF NC(=O)CNS(=O)(=O)c1cccc(-c2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)c1 586935004 CQSFQPMTZHIENM-UHFFFAOYSA-N 477.262 2.775 0 1 JFAF O=C(O)[C@H]1C(c2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)[C@@H]1C(=O)O 587970388 GJIWYSAFOGJVAN-GJZGRUSLSA-N 469.397 2.881 0 1 JFAF COc1cccc(N2CC[C@H]3CN(CCCSc4nnc(-c5cnccn5)n4C)C[C@@H]32)c1 653725040 RARLPFKZTJRIOM-UWJYYQICSA-N 451.600 2.974 0 1 JFAF CSc1ccc([C@]2([C@H]3CC[C@@H](C(=O)O)C3)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1 963214724 MAUQUHPBVMULRT-GFPZFKTISA-N 480.590 2.634 0 1 JFAF C[C@H](Oc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)c(F)c1O)[C@@H](O)c1cnc[nH]c1=N 1857587408 YBFNTSJUJFUYDT-JGWPZNTQSA-N 499.318 2.663 0 1 JFAF CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](CC)(C1=O)N2C(=O)c1ccc(Cl)cc1 61949118 GSRVNNHXPKXFHI-SBZFUYPRSA-N 479.964 2.977 0 3 JFAF COc1ccc(-c2onc(-c3ccccc3Cl)c2C(=O)NC[C@@H](O)CO)c(OC)c1OC 774868 RXUCKNLTFDWQGQ-GFCCVEGCSA-N 462.886 2.771 0 1 JFAF C[C@@H]1OC(=O)C[C@H]2CC(=O)N(CCc3cn(S(=O)(=O)C(F)(F)F)c4ccccc34)C[C@H]12 5923609 BLWNVVLRXORDCC-JGGQBBKZSA-N 458.458 2.682 0 1 JFAF O=S(=O)(c1ccc(Br)cc1)c1nnn2c1nc(N1CCOCC1)c1sccc12 8589493 QWOPSCSSQUNYOE-UHFFFAOYSA-N 480.369 2.771 0 1 JFAF CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@@](Cc2ccccc2)(C(=O)O)C1 13780012 LZPGZHABZHDDAQ-LXFBAYGMSA-N 490.604 2.869 0 1 JFAF O=C1C[C@H]2NCCCNCCCCN(CCCN1)C(=O)[C@H]1c3cc2ccc3O[C@@H]1c1ccc(O)cc1 14853945 ASCIWXOCZAWSON-DURWQBQJSA-N 492.620 2.752 0 1 JFAF biogenic CCNC(=O)C(=O)[C@H](CC)NC(=O)[C@@H](CC(C)C)NC(=O)C(c1ccccc1)c1ccccc1 27325216 VRIJNWCRRYVMEO-FCHUYYIVSA-N 465.594 2.949 0 1 JFAF O=C(C[C@@H]1CCc2cc(I)cc3[nH]c(=O)c(=O)n1c23)Nc1ccccc1 29325230 LZUNCUOQZQEUMA-AWEZNQCLSA-N 461.259 2.811 0 1 JFAF CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3F)ccc2OC[C@H](C)NC[C@H]1C 95687605 OBJQMGMEOLCCIR-XFQAVAEZSA-N 479.574 2.720 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cncnc2)Oc2cc(C3=CCCC3)ccc2S1(=O)=O 95716009 FNMUPMBHEXPXEL-YDIMBITNSA-N 486.638 2.945 0 1 JFAF O=C(NCC[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@H](CO)O1)Nc1ccc(F)cc1 95793483 YYENBQOENCNRLH-IHPCNDPISA-N 485.965 2.878 0 1 JFAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2cccc(F)c2)O1)NCc1cccc(F)c1 95884762 WKDVSSRZFJFDJM-KEZOAJOQSA-N 460.521 2.781 0 1 JFAF CCOc1cccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCCN2CCN(C)CC2)c1 104215750 FJEDOPKEXLBYAH-BDYUSTAISA-N 493.652 2.997 0 1 JFAF CONC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1 117730136 OMDQXMXQLMKAST-QFIPXVFZSA-N 469.501 2.522 0 1 JFAF CCCCCCC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](O)[C@@]1(O)[C@@H](C[C@@H](O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O 169373257 JXCDGKDLNGJEOP-JSSCQDSPSA-N 482.658 2.690 0 1 JFAF COc1cccc2cc(C(=O)[C@H]3C(=O)C(=O)N(CCN4CCOCC4)[C@@H]3c3cccs3)oc12 169690223 CPSXNUZSGKVUHX-VQTJNVASSA-N 468.531 2.787 0 1 JFAF CC(=O)Nc1ccc(N(C(=O)Cn2ccnn2)[C@@H](C(=O)NC(C)(C)C)c2ccsc2)cc1 199713767 ODKPIWAIXCNLHE-HXUWFJFHSA-N 454.556 2.987 0 1 JFAF NC(=O)n1cc(NC(=O)N2C[C@@H](N)[C@H](F)[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc21 205054591 JRVYLNPQUDGIQF-CCKFTAQKSA-N 490.898 2.559 0 1 JFAF COCCN(CC(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2)C[C@@H]1NC(=O)[C@H]2CCCC[C@H]2N1 206203944 QZPMGCUEIPVBAW-MZKRTTBSSA-N 486.613 2.609 0 1 JFAF CCCCCCC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H](O)[C@]1(O)[C@H](C[C@@H](O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O 253684152 JXCDGKDLNGJEOP-NGVVHJISSA-N 482.658 2.690 0 1 JFAF CC(C)(C(=O)NCc1ccccc1)[C@H]1C(=O)Nc2cccc(C(=O)NCc3ccccn3)c2NC1=O 299834267 RSLBPPFHMJQUHO-NRFANRHFSA-N 485.544 2.861 0 1 JFAF N[C@@](CO)(CCc1ccc(-c2cn(-c3ccc(C(F)(F)F)cc3)nn2)cc1)COP(=O)(O)O 299837434 QUWMBIXKGFDBSI-LJQANCHMSA-N 486.387 2.685 0 1 JFAF COC(=O)COc1cccc(NC(=O)C2(CN(C)C)CCN(c3ncnc4[nH]cc(C)c34)CC2)c1 473112379 DRRUMZPUGPNKLX-UHFFFAOYSA-N 480.569 2.605 0 1 JFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1c(N2CCOCC2)nc2ccccn2c1=O 587587170 GADVSJPVWNYFHX-RDPSFJRHSA-N 471.469 2.940 0 1 JFAF CCc1cc(-c2noc(-c3ccc(CNC(C)C)s3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO 653850795 BTJJUNZYPIHVBH-SFHVURJKSA-N 488.610 2.682 0 1 JFAF CNc1ncc2cc(-c3ccc(-n4ccc(C)cc4=O)cc3Cl)c(=O)n(C[C@H]3CNCCO3)c2n1 653889516 HBHSIBFSZDHHSC-GOSISDBHSA-N 492.967 2.601 0 1 JFAF CCOC(=O)C[C@]1(C2(C)CC2)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21 963666961 MINDNADXUJKWBD-BERHBOFZSA-N 480.561 2.667 0 1 JFAF CC(C)(C)OC(=O)N1CCC[C@](C)(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1 1772643969 JSSOPZYUWYULPZ-VWLOTQADSA-N 496.616 2.505 0 1 JFAF Cc1cnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)[nH]c1=Nc1cccc(CO)c1 1857634067 XFKUTTZVKNDILK-UHFFFAOYSA-N 476.581 2.860 0 1 JFAF O=C(NCCO)c1ccc(-c2n[nH]c3c2CN(S(=O)(=O)c2c(Cl)cccc2Cl)CC3)cc1 1857641050 GZGTTWIDFXSIRB-UHFFFAOYSA-N 495.388 2.853 0 1 JFAF COC(=O)Cn1nnc(-c2cc(C(C)C)c(O)cc2O)c1-c1cccc(NS(C)(=O)=O)c1 1911573265 LABCTWVKVWHRKC-UHFFFAOYSA-N 460.512 2.691 0 1 JFAF O=C1[C@@H]2C[C@H](O)CN2C2(CN(Cc3ccc(C(F)(F)F)cc3)C2)C(=O)N1Cc1ccccc1Cl 2356291296 QAXCWKWUSUYHOI-ICSRJNTNSA-N 493.913 2.917 0 1 JFAF COC(=C[C@@H](C=CC=C(OC)C(=O)O)[C@@H](C=CC=C(OC)C(=O)O)C=C(OC)OC)OC 2356732639 LVNCRDSEESDLJQ-IYBDPMFKSA-N 454.472 2.829 0 1 JFAF COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCc3ccccc3OC)N(C(=O)c3cnccn3)C2)c1 784939 SDLZLAWKARRXKN-GGAORHGYSA-N 476.533 2.610 0 1 JFAF CSc1ncccc1C(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 790948 UXVVKMFYLQIQJN-ONTIZHBOSA-N 488.654 2.721 0 1 JFAF Cc1nc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)no1 3648837 WUEPTQNNODUFID-UHFFFAOYSA-N 461.453 2.833 0 1 JFAF C[C@@H](NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cnccn1)[C@@H](O)c1ccccc1 4381733 OYRZAIJVIRCHNP-QOFIPBISSA-N 460.534 2.515 0 1 JFAF O=C(Cn1c(C(F)(F)F)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ncccc1F 13493148 CLQPHNFKBGGRQB-UHFFFAOYSA-N 486.376 2.712 0 1 JFAF CCN(CC)CCN1C(=O)[C@@](O)(c2ccccc2OC)c2c1cc(C(N)=O)cc2C(F)(F)F 28342261 WVXPCXIJMKPGIE-JOCHJYFZSA-N 465.472 2.737 0 1 JFAF COCOC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C 28526898 ZTGLIBVUDOWBIV-WFOQEEKOSA-N 462.495 2.974 0 1 JFAF CCN(CC)CCOC(=O)c1ccc(NC(=O)CCCC[C@H]2SC[C@H]3NC(=O)N[C@H]32)cc1 28756843 BEAXCSFDOBZBOP-SFHLNBCPSA-N 462.616 2.850 0 1 JFAF CCCn1c(=O)c2nc(C34CCC(C(=O)N5CCC(C(=O)O)CC5)(CC3)CC4)[nH]c2n(CCC)c1=O 36124109 RZGMWSOSODPDDA-UHFFFAOYSA-N 499.612 2.622 0 1 JFAF Cc1cccc2c1NC(=O)[C@@H](C)N([C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)C2=O 82235975 NSVPLVHNXIBYSI-LGVFNWMJSA-N 492.620 2.789 0 1 JFAF CCN1[C@H](C(=O)NCc2cccc(OC)c2)[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]21 95881799 NBNQALGKJVWNKP-HFOXQMJASA-N 463.578 2.724 0 1 JFAF O=C(Cc1ccncc1)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)NC3CCCC3)O[C@@H](CO)[C@H]1O2 95899264 KHDYWIHELFVNIY-OXPRRSNCSA-N 465.550 2.706 0 1 JFAF COC(=O)[C@@H]1C[C@H](OC(=O)/C=C\C(=O)O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C 96906585 JFMFGZDUZDDLHF-TUYRNBNGSA-N 488.489 2.621 0 1 JFAF O=C(c1nnc(-c2ccc(F)cc2)o1)N1CC(Oc2ccc(CN3CC4(COC4)C3)cc2)C1 113241679 OMNIGWKULHFVGC-UHFFFAOYSA-N 450.470 2.611 0 1 JFAF CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4C[C@@H]5CC[C@H](C4)N5)cn3)nc2n1C1CCCC1 118582875 FJWYXWJQDPCIEZ-KDURUIRLSA-N 488.596 2.963 0 1 JFAF Cc1cc(NC(=O)[C@H]2[C@H]3C(=O)N(CCC(C)C)[C@@H](C(=O)NCc4ccccc4)[C@@]34C=C[C@@]2(C)O4)no1 169300136 KTRDUBAGADPKCC-GTLLOYCHSA-N 492.576 2.825 0 1 JFAF CC(C)n1c(=O)c(C(=O)NC2C[C@@H]3CC[C@@H](C2)N3CCCN2CCC[C@H]2C(N)=O)cc2ccccc21 169729086 HIGFKWYFHAAARQ-HWBMXIPRSA-N 493.652 2.647 0 1 JFAF COc1cc2c(c(OC)c1)[C@H]1[C@H]3CCC[C@H](C(=O)N1CC2)N3C(=O)C(=O)c1ccc(OC)c(OC)c1 195361135 FSUVKKORMQCXSX-KHCICDEESA-N 494.544 2.793 0 1 JFAF O=C(NCc1ccc(S(=O)(=O)c2ccc(N3CCOCC3)cc2)cn1)c1cc2ccncc2o1 206013459 HZTNUMQLOUCNHG-UHFFFAOYSA-N 478.530 2.822 0 1 JFAF C[C@]1(C(=O)O)[C@H]2CC[C@@H](O2)[C@]1(C)C(=O)NCCN[C@@H](c1ccccc1)[C@H](O)c1ccccc1 299849236 AOHVVOPLFQPFIF-VWMLIPJHSA-N 452.551 2.826 0 1 JFAF CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1[C@H](C)CC 299873726 AFLUEMPFWUUGKE-JMUQELJHSA-N 472.630 2.811 0 1 JFAF CNS(=O)(=O)N1CCC(c2nc3c(Br)ccc(Br)c3[nH]2)CC1 586954500 IXDALJOIUFJBIZ-UHFFFAOYSA-N 452.172 2.732 0 1 JFAF Oc1nc(O)c(I)c(-c2nc3cccc(I)c3[nH]2)n1 587182762 SBOYCYAESDJXIJ-UHFFFAOYSA-N 480.003 2.640 0 1 JFAF O=C(N[C@H](c1ccccc1)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1)c1ccccc1 587223670 OYFNNFOHEOFOGH-RUZDIDTESA-N 483.572 2.832 0 1 JFAF Cc1cc(Cn2c(=O)c3c(nc4n(-c5ccccc5OC(F)(F)F)c(C)cn34)n(C)c2=O)on1 621431875 VWFXZBNZDFUWGD-UHFFFAOYSA-N 474.399 2.690 0 1 JFAF O=C(Nc1cccc2c1OC[C@H]1CN(S(=O)(=O)c3ccc(Cl)s3)CCN1C2=O)C1CC1 1772601288 GHAMFKMWPWTOOT-CYBMUJFWSA-N 481.983 2.658 0 1 JFAF Cn1c(Cc2ccccc2C(F)(F)F)nc(C(=O)NCc2ccc3c(c2)OCO3)c(O)c1=O 1857774529 GXRFMBDAVGKCIX-UHFFFAOYSA-N 461.396 2.754 0 1 JFAF CCOC(=O)C1=CN(CCCC(=O)OC)S(=O)(=O)N[C@H]1c1ccc(Cl)cc1Cl 1911580017 XKYXZIHZGZDQHK-INIZCTEOSA-N 451.328 2.585 0 1 JFAF Cc1ccsc1C(=O)N1CC[C@]1(C)C(=O)NS(=O)(=O)c1ccc(Br)cc1 61904717 VAVGHZRGFNHLBS-QGZVFWFLSA-N 457.371 2.929 0 3 JFAF CCCCn1c(=O)[nH]c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(CC(=O)O)cc4)cc3)nc2c1=O 13473005 PLUAHDYTKGOCOC-UHFFFAOYSA-N 491.504 2.525 0 1 JFAF C[C@H]1O[C@@H](n2cc(I)c3c(SCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O 13809474 BRAXOSPZZYPNIJ-YVLZZHOMSA-N 483.331 2.967 0 1 JFAF OC[C@@H]1O[C@@H](n2cnc3c(NCCCCC(c4ccccc4)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O 36272808 HVBSBIIYYXQMFP-UCXAEWMPSA-N 489.576 2.852 0 1 JFAF O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1C[C@@H](O)CN1CCN(c2ccccc2)CC1 64548515 ROSFUYQZCZTAGG-VWLOTQADSA-N 470.573 2.665 0 1 JFAF CNC(=O)N(C[C@@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 82173447 BHTGEUMFEXUIBC-SXLOBPIMSA-N 472.586 2.508 0 1 JFAF CCNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Cc4cccs4)cc3C(=O)N2C)O1 95888300 KLQPYBDIZGKGTI-LKUPVBHCSA-N 471.579 2.836 0 1 JFAF COC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)NCc4ccccc4)cc3C(=O)N2C)O1 95889310 XJNIXZUQUFHCMC-CBQOVEMMSA-N 467.522 2.952 0 1 JFAF O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccccn1 95900690 XVGJFJFVLUTQTK-HWZPKBPFSA-N 451.523 2.521 0 1 JFAF CCCc1cc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c3)no2)cc(C)n1 103241781 CBQUMBQBJNWZKK-NRFANRHFSA-N 468.554 2.779 0 1 JFAF CCOC(=O)N[C@@H]1Cc2ccc(OCCNS(=O)(=O)c3nccn3C)cc2[C@H]1Cc1ccccc1 114193383 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COc1ccc(CNC(=O)[C@H]2CCC[C@@H](NC(=O)Nc3c(C)noc3C)CN(C)C(=O)C2)cc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c1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCCN2CCOCC2)c(OC)c1 773247 BYPWZFSNTOTIPL-JTHBVZDNSA-N 473.957 2.897 0 1 JFAF CCOC(=O)[C@@H](CCc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)N 3813327 XADPPDMHSMASPD-DHIUTWEWSA-N 478.593 2.613 0 1 JFAF CC(=O)OC1=NC[C@@H](c2cc(Br)c(OC[C@H]3CNC(=O)O3)c(Br)c2)O1 13450731 ZIGUOLCFXDVQIP-SKDRFNHKSA-N 478.093 2.689 0 1 JFAF biogenic COc1cccc2c1CCN1C(=O)[C@@H]3CCC[C@H]([C@@H]21)N3C(=O)C(=O)c1cc(OC)c(OC)c(OC)c1 34001266 ZEVQFRBLECNYNE-SELNLUPBSA-N 494.544 2.793 0 1 JFAF O=c1[nH]c2cc3cc(OCCCS(=O)(=O)N4CCN(CC5CCCCC5)CC4)ccc3nc2[nH]1 53151282 FPLICEBMVDOYMA-UHFFFAOYSA-N 487.626 2.701 0 1 JFAF CNC(=O)c1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1 62225038 JJDRNYKHCUPAGX-DEOSSOPVSA-N 459.598 2.731 0 1 JFAF CS(=O)(=O)c1cccc(-c2cc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3s2)c1 82150969 DKDKIXVBAAAELK-UHFFFAOYSA-N 468.564 2.638 0 1 JFAF O=C(Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)C1CCC1)CC3)NCc1ccccc1 82201315 PGCGRVRMNUTRGZ-UHFFFAOYSA-N 485.544 2.986 0 1 JFAF CC1(C)C(=O)[C@@]2(O)CC3=CCC[C@@]4(C)C3=C(C(=O)O[C@H]4c3ccoc3)[C@@]2(O)[C@@]2(C)OC(=O)C[C@H]12 85662202 WUQGZJQZKDLECQ-BTGHYXRSSA-N 468.502 2.697 0 1 JFAF in-man COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(=O)c1ccccc1)[C@H](C)CO2 95693336 JFYAEFCKASRCBE-GLDPYIMESA-N 497.592 2.918 0 1 JFAF COc1cccc(-c2nnn(CC(=O)N(C3CCCCC3)[C@@H](C)C(=O)NC3CCCC3)n2)c1 95755338 IIYFFGLJPPHUAX-KRWDZBQOSA-N 454.575 2.957 0 1 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)c3ccncc3)ccc2O[C@@H]1CN(C)CC1CC1 95847376 SYFPIFMYPOUWQT-MPCDZSKCSA-N 480.609 2.825 0 1 JFAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccc(C(F)(F)F)cc2)O1)NCC1CC1 95884794 AHDGCRGIWUZANO-FUMNGEBKSA-N 485.503 2.763 0 1 JFAF CC(C)C[C@H](NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)C(=O)N1CC(F)(F)C1 207738642 VWGHODKZBDHLDF-INIZCTEOSA-N 472.483 2.948 0 1 JFAF CC(C)c1nc(N2CCC(C3=C4C(=NC(=O)C[C@@]4(O)C(F)(F)F)NN3)CC2)cc(C(F)(F)F)n1 210630990 CZJVJNVEMZSCLO-SFHVURJKSA-N 492.424 2.819 0 1 JFAF COc1cc(/C=C\C(=O)NCCCCN(CCCN)C(=O)/C=C\c2ccc(O)cc2)ccc1O 238787614 UJHVBSWQSHMQJB-QKPPEBSVSA-N 467.566 2.907 0 1 JFAF CCOc1cccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)c1 299875664 DGVIYPMRSGSEFV-PBXXJUDPSA-N 464.566 2.980 0 1 JFAF Cc1ccc2c(c1)C(=O)N([C@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](C)C(=O)N2 299877690 HSNMWFOQVFRGAL-STWLZBDKSA-N 492.620 2.789 0 1 JFAF CC[C@H](C)[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 299878611 JJNZHRROOHSKMJ-UWXQAFAOSA-N 482.625 2.669 0 1 JFAF C[C@H](F)Cc1nc(CN2CCC(O[C@H]3CC[C@H](Oc4cnc(S(C)(=O)=O)cn4)CC3)CC2)no1 473101538 JVJYJGVCNIQKSX-ULQDDVLXSA-N 497.593 2.535 0 1 JFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(S(=O)(=O)NCC(=O)O)cc2)N1 587839872 JBGPVSVWIZTVEH-XTZNXHDOSA-N 457.321 2.575 0 1 JFAF COC(=O)C[C@H]1C(=O)N(CCc2ccccc2)C=C[C@]12NCCc1ccc(C(=O)N(C)C)cc12 962928037 GIIDFLBQXHXBHF-WNCULLNHSA-N 461.562 2.507 0 1 JFAF COc1ccc([C@@H]2N[C@H](C(=O)O)Cc3c2cnc2ccccc32)cc1OCCN1CCOCC1 963239104 ZTWRHKVPADRMTQ-DHLKQENFSA-N 463.534 2.643 0 1 JFAF N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@H]1c1cccc2c1OCCO2 963727347 BTMXGUMMGNIMHH-WPFOTENUSA-N 474.513 2.661 0 1 JFAF COc1ccc(-c2cc3c(nc(O)n3-c3cc(OC)c(OC)c(OC)c3)c(C(N)=O)n2)cc1C(=O)O 1857563507 HPYQNQZKOGNKKQ-UHFFFAOYSA-N 494.460 2.625 0 1 JFAF CC1(C)OC(=O)C=C[C@]2(C)[C@@H]1C[C@@H]1O[C@]34[C@H](O)C[C@H](c5ccoc5)[C@]3(C)[C@H](O)[C@H](O)[C@@H]2[C@]14C 2356379312 PKPHRMXBBLNQQE-UCFMAMLCSA-N 458.551 2.547 0 1 JFAF COc1cc([C@@H]2C[C@H](O)C[C@H](CCc3ccc(O)c(OCNC[C@H](C)O)c3)O2)cc(OC)c1O 2356425612 PJXYDPCPGVHQQI-FCBIJRMHSA-N 477.554 2.636 0 1 JFAF COc1ccc2c(c1)[C@@H](OS(=O)(=O)O)[C@@H](c1cc(C=CC(=O)O)cc(OC)c1O)CO2 2356709297 XKGLTSPFQHSIDD-FOIQADDNSA-N 452.437 2.544 0 1 JFAF COC(=O)c1ccc(O)c(NC(=O)CC[C@]2(C)C(=O)C[C@H](O)[C@@]34C[C@H]5C[C@@H](O[C@@]5(C)C3)[C@H]24)c1O 2356734152 VGVPNVYKDNAHLX-QLLQZEIQSA-N 473.522 2.517 0 1 JFAF Cc1ccc(-n2nc3c(N4CCC(C(=O)NCCCN5CCOCC5)CC4)nnc(C)c3c2C)cc1 20564283 NJVIGBQSOJLLEL-UHFFFAOYSA-N 491.640 2.796 0 1 JFAF CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)Cc1cc(OC)ccc1C)C(C)C 36144410 KBSJWAVDWKXGHA-JCYRPKCISA-N 491.673 2.885 0 1 JFAF CSc1cccc(NC(=O)NC[C@H]2C[C@H]3CCN2C[C@@H]3CN2CCN(c3ncccn3)CC2)c1 43527497 FXGIQJBRWHWKIR-RZUBCFFCSA-N 481.670 2.853 0 1 JFAF biogenic CC(C)(C)Nc1ncccc1C(=O)NCCN1CCCN(C[C@H]2COc3ccccc3O2)CC1 58539434 IPSCUIDJZTXJJO-FQEVSTJZSA-N 467.614 2.870 0 1 JFAF CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc(Br)c2ccccc12)C(C)C 64669690 DKWZTVLJNRGHKI-NJSLBKSFSA-N 477.403 2.794 0 1 JFAF O=C1[C@@H](NS(=O)(=O)/C=C/c2ccc(Cl)s2)CCN1c1cc2c(cc1F)CNCC2 66102903 FVNHPGQJIHNQTE-WHWKNOJMSA-N 455.964 2.882 0 1 JFAF Cc1c2c(n3c1CCN(C(=O)CO)C[C@@H](C)[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O 72178353 ZNHZHSANEXQZND-WBVHZDCISA-N 480.609 2.853 0 1 JFAF CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@@H]5O[C@@H]6CC(=O)[C@](C)([C@H]4CC[C@@]32C)[C@@]5(O)[C@H]6O)C1 73224219 YXNFYOIERQXPKC-UXAIKDGVSA-N 488.621 2.548 0 1 JFAF biogenic,in-vitro CCOCCC(=O)Nc1c2n(c(=O)n(Cc3ccc(F)cc3)c1=O)C[C@H](Cc1ccccc1)N2 82205636 ZFTTXSZWYWWIEJ-FQEVSTJZSA-N 466.513 2.599 0 1 JFAF COc1cc(Cl)c(C(=O)N2C[C@@H](OCC3CCCCC3)C[C@@H]2C(=O)NCCO)cc1OC 82210862 SVYSMSHELJCXAC-QFBILLFUSA-N 468.978 2.646 0 1 JFAF CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(C(=O)Cc2ccccn2)C[C@H]1C 95681025 UMAALUPBQRCOPL-GGUMNFRJSA-N 482.581 2.615 0 1 JFAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@H]1CN(C)C(=O)C1CC1 95701557 BPYSZJNFGVGAPK-WCJKSRRJSA-N 455.530 2.976 0 1 JFAF CCC(=O)N(C)C[C@@H]1Oc2cc(-c3ccc(OC)cc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C 95732965 JVFXTLNLNPGAHH-PNCHPQGNSA-N 490.622 2.999 0 1 JFAF O=C(C[C@H]1CC[C@@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1)N1CCC(Cc2ccccc2)CC1 95869095 OQFULMYRVSYSGR-QLBJFCOMSA-N 486.634 2.745 0 1 JFAF CC1CCN(C(=O)[C@H](CCn2cccc2C#N)NS(=O)(=O)c2cccc3cc[nH]c23)CC1 115075031 GBVLJBAWHKWOMX-FQEVSTJZSA-N 453.568 2.837 0 1 JFAF C[C@H]1C/C=C\[C@H]2C(=O)[C@H](C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]23[C@H](O)/C=C\[C@@](C)(O)C1=O 169293317 FAWYVFPVBYQAHD-NJEBVTKOSA-N 465.590 2.634 0 1 JFAF COc1ccccc1N1CCN(CCCCNC(=O)[C@H]2CCC(=O)N2C(=O)C2CCCCC2)CC1 214091281 HOPXAELUCJTOFM-HSZRJFAPSA-N 484.641 2.812 0 1 JFAF in-vitro CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)Cc1ccccc1OC 299886391 XCPRGDDTKPVOST-UQAQOTMJSA-N 468.594 2.947 0 1 JFAF CC(C)(C)OC(=O)NC(=N)c1cccc(-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)c1 587203856 OWWOUQUDRFXULD-UHFFFAOYSA-N 492.580 2.830 0 1 JFAF C[C@@H]1[C@H](C(=O)O)S[C@@H]2N[C@H](CSc3nnc(-c4ccco4)n3Cc3ccccc3)NC(=O)[C@H]21 618013033 MDQMJYYFEAMGPQ-QWNWYNEWSA-N 485.591 2.502 0 1 JFAF CCOC(=O)c1nn(C)c2c1CCC[C@@]21c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963156278 ZKIUCLGCCCMGOU-PEBXRYMYSA-N 476.555 2.880 0 1 JFAF CN=c1ncnc(N2CCN(c3ccn4cc(-c5cc(Cl)c(OC)cc5OC)nc4c3)CC2)[nH]1 1857619778 HAXWECKMZWOIGB-UHFFFAOYSA-N 480.960 2.647 0 1 JFAF O=C1[C@@H]2C[C@H](O)CN2C2(CN(Cc3ccccc3Cl)C2)C(=O)N1Cc1cccc(Cl)c1 2356464708 ATRVGACTMUOPSX-ICSRJNTNSA-N 460.361 2.552 0 1 JFAF CC(=O)O[C@@H]1CC[C@]2(C)C3=CCC(=CC(=O)OCCN(C)C(C)=O)[C@H](C)[C@@H]3[C@@H](O)C(=O)[C@H]2C1(C)C 2356615553 GKZSHJXVGOBLQY-HAIWBUOMSA-N 489.609 2.835 0 1 JFAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@@]3(O)[C@@H]4CC=C5C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@]1(O)[C@@H]2C 2356648149 PALNVKJXLYYHQJ-ZDQHQVORSA-N 462.627 2.915 0 1 JFAF O=C(O)C[C@@H]1CCN(C(=O)Cc2cccs2)C[C@H]1CCN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 2356681405 SVKRLVOXESBKNP-MHTWAQMVSA-N 483.634 2.901 0 1 JFAF C[C@]12CC[C@@H](OC(=O)NC3CCCCC3)[C@](C)(CO)[C@H]1CC[C@@H](O)[C@H]2CC(=O)N1CC[C@H](O)C1 2356718928 KQVXBSPKYLGTFU-GCHPYGTFSA-N 480.646 2.583 0 1 JFAF CC(C)CCNC(=O)[C@@H](c1ccco1)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21 4410740 ZREDUMIGCIMKFT-WZONZLPQSA-N 453.543 2.936 0 3 JFAF C[C@@H]([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@H](O)CCC(C)(C)O 13827610 UPEZCKBFRMILAV-ABBFMSCHSA-N 464.643 2.739 0 1 JFAF COCCCNC(=O)[C@H](NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(C)C 15970317 PXLJTLOHNSVETI-VDKIKQQVSA-N 488.588 2.931 0 1 JFAF biogenic O=C1C[C@@H](N2CCCCCC2)C(=O)N1c1ccc(N2C(=O)C[C@@H](N3CCCCCC3)C2=O)cc1 17155335 MLXTWVYNBMZACR-FGZHOGPDSA-N 466.582 2.702 0 1 JFAF Cc1c(N2C[C@H](C3(N)CC3)C(F)(F)C2)c(F)c(N)c2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12 25970232 HSWSGNKZTJKOSA-QJPTWQEYSA-N 454.424 2.575 0 1 JFAF COc1ccc2c(c1)CCN1C(=O)[C@@H]3CCC[C@H]([C@@H]21)N3C(=O)C(=O)c1cc(OC)c(OC)c(OC)c1 34663181 KSUDXUGCKPEOSE-ZRCGQRJVSA-N 494.544 2.793 0 1 JFAF CC1(C)CCc2c(N3CCOCC3)nc3oc4c(NCCN5CCOCC5)ncnc4c3c2C1 43152218 NHPLJPOZRUZKND-UHFFFAOYSA-N 466.586 2.867 0 1 JFAF N=C(N)NCCCC[C@H](NC(=O)C(CN)(CCCc1ccccc1)CCCc1ccccc1)C(N)=O 45258360 CJXQLHBDVRSGGW-DEOSSOPVSA-N 494.684 2.601 0 1 JFAF CSCCCNC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1 82218603 DNRZRHXANZCKIU-DHIUTWEWSA-N 483.634 2.814 0 1 JFAF O=C(Cc1ccccn1)N[C@@H]1CC[C@H](CCNC(=O)c2cc(Cl)cc(Cl)c2)O[C@H]1CO 95675228 KCRDNBZRFZAOKR-AQNXPRMDSA-N 466.365 2.776 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(C(=O)O)cc2)Oc2c(cccc2N(C)C)C1=O 95854038 UVOFBRDPHAWRDI-STSQHVNTSA-N 469.582 2.803 0 1 JFAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)C1CCCCC1)CC31CCN(S(C)(=O)=O)CC1 95864781 KIXSTWQCPWOLDC-OAQYLSRUSA-N 489.638 2.926 0 1 JFAF CCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Nc4c(C)noc4C)cc3C(=O)N2C)O1 95888135 IMYHLWJJVLECKD-HQRMLTQVSA-N 485.541 2.842 0 1 JFAF Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)[C@H]2CC[C@@H](CC(=O)O)O[C@@H]2CO3)cc1 95888663 CYCKPJCRWPEVAR-NBHGPNQESA-N 474.535 2.651 0 1 JFAF O=C(C[C@H]1C=C[C@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H](CO)O1)NCc1ccccn1 95906732 JNYNPEHTTOYABC-CEXWTWQISA-N 464.444 2.613 0 1 JFAF CN[C@@H](CC(C)C)C(=O)N[C@@H]1CC[C@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@H]21 96921264 MMDCSDUKHMRAQD-PIKADFDJSA-N 461.550 2.855 0 1 JFAF CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cncc(Cl)c4[nH]3)cccc12 586934724 IMTYUROCFUGEGP-HNNXBMFYSA-N 472.958 2.726 0 1 JFAF CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4cc(F)c(Br)cc4[nH]3)cc2)CC1 586957197 RGBPIZBEQLBBDE-UHFFFAOYSA-N 481.347 2.984 0 1 JFAF COCCNC(=O)c1cccc(NC(=O)CCc2nc3cc(I)cnc3[nH]2)c1 587232308 WHWFQFSCDOWAKD-UHFFFAOYSA-N 493.305 2.510 0 1 JFAF COc1cc2c(cc1OC)[C@H](CC(=O)n1ncc3ccc(Cl)cc3c1=O)N(S(C)(=O)=O)CC2 587655142 SPBLOGSEEHWNEB-SFHVURJKSA-N 491.953 2.656 0 1 JFAF COc1cc(-n2c3c(c4nc[nH]c(=N)c42)COC3)ccc1NC(=O)Cn1cnc(C(F)(F)F)c1 1857554242 BSUFEZFKNNDUKO-UHFFFAOYSA-N 473.415 2.726 0 1 JFAF CN1C(=N)N[C@@]2(c3cc(-c4cc(F)cc(F)c4)cs3)CN(c3ncc(F)cn3)C[C@H]2C1=O 1857652764 WTRKMRFHRMFCOI-KKSFZXQISA-N 458.469 2.950 0 1 JFAF Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C(=O)O[C@@H](C(=O)NCc1ccccc1)c1no[n+]([O-])c1C)O2 1857758725 QKYUJPISBLRHRU-ZEQKJWHPSA-N 495.532 2.932 0 1 JFAF C[C@@]1(CO)[C@H]2Cc3sc(=Nc4cccnc4)[nH]c3[C@H](CC(=O)NC3CC3)[C@@]2(C)CC[C@H]1O 2356558275 RTUUCBWLVBBIHW-DUKVSUEVSA-N 456.612 2.788 0 1 JFAF COC(=O)[C@@]1(Cc2ccc3c(c2)C[C@@H](O)C(C)(C)O3)OC(=O)C(OC)=C1c1ccc(O)cc1 2356717212 KIXPVRZDVZKIHJ-CLOONOSVSA-N 454.475 2.535 0 1 JFAF CN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](C)(C1=O)N2C(=O)c1ccc(C(F)(F)F)cc1 61949210 SGFUVEWEFKAQFL-NRAIQUKZSA-N 485.462 2.562 0 3 JFAF CCOc1ccccc1C1=NO[C@@H](c2ccc(OC)cc2OC)[C@H]1C(=O)NCCN1CCOCC1 773152 CVLDORIVYCDTHT-ZCYQVOJMSA-N 483.565 2.643 0 1 JFAF COc1ccc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCCN2CCCC2=O)c(OC)c1OC 4049763 BEQMJSKRGJRTOT-FYYLOGMGSA-N 481.549 2.933 0 1 JFAF CCCCNC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)Cc1cc(OC)ccc1C)C(C)C 36144406 KBSJWAVDWKXGHA-MVERNJQCSA-N 491.673 2.885 0 1 JFAF O=c1sc2nnc(-c3ccc(S(=O)(=O)c4ccc(Br)cc4)cc3)n2nc1O 53276483 VPZWLAZEFRFTDT-UHFFFAOYSA-N 465.310 2.514 0 1 JFAF C[C@H](N)[P@](=O)(O)C[C@H](CCCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O 58522349 RMPAKJHKSCQYEB-FHJLPGHOSA-N 484.537 2.895 0 1 JFAF COc1cc2nc(N3CCC[C@H](C(N)=O)C3)nc(NCCc3ccc(O)cc3)c2cc1OC 82127942 VOXREFQPGFRFHJ-INIZCTEOSA-N 451.527 2.709 0 1 JFAF Cc1nc(Nc2nccs2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1 84596999 WPUPILSELRITPX-ZPUIDXCVSA-N 470.580 2.776 0 1 JFAF Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(CCN3CCCC3=O)c2n1 84691038 ZUDSRURPOZQCNO-UHFFFAOYSA-N 453.978 2.829 0 1 JFAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc4c(c3)OCO4)ccc2O[C@H]1CN(C)C 95861712 UMGWAKLEIJOCML-KXNSMUHISA-N 484.553 2.841 0 1 JFAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)Nc3ccccc3)O[C@@H]1CO2 95888523 PNZDZWMSJCNFKQ-CZTZKLFOSA-N 467.522 2.681 0 1 JFAF O=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)NCC1CC1 95899984 TYQFRAHFUDYSNU-HLPIXKIESA-N 490.553 2.537 0 1 JFAF CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC3=N[C@H]4C[C@@H]4N3)[C@H]2SC1 101474710 MXWZXLNBKSKFJZ-PABYOWBDSA-N 460.559 2.567 0 1 JFAF O=C1N(c2ccccc2)c2nc(CN3CCOCC3)[nH]c(=O)c2[C@H]2[C@@H](N3CCCC3)CCCCN12 103201480 WHGWIBBZDIGJGB-NZQKXSOJSA-N 478.597 2.865 0 1 JFAF CCOc1ncnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc12 144969523 PAJVYJKMJKBPBI-UHFFFAOYSA-N 475.455 2.693 0 1 JFAF O=C(c1ccccc1)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3CCCC4)ccc2F)CC1 148018939 HXTYAPTXRNXYKA-UHFFFAOYSA-N 474.536 2.977 0 1 JFAF O=C(NCCCc1ccc(Cl)c(Cl)c1)C1=C(O)C(=O)N(CCCN2CCCC2=O)C1 224854848 IICLWSIXDCLQED-UHFFFAOYSA-N 454.354 2.709 0 1 JFAF CCOC(=O)[C@@H]1CCCN(C(=O)[C@H]2c3cc(OC)c(OC)cc3C(=O)N(C)[C@H]2c2cccnc2)C1 230069857 VTAMDQHWTNGJNC-VSDWSMLSSA-N 481.549 2.811 0 1 JFAF CC(C)C[C@H]1NC(=O)[C@H](NC(=O)[C@H](C(C)C)N(C)C)[C@@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O 238744771 GLEAVNMWEMDRQC-KJUACDFESA-N 486.657 2.792 0 1 JFAF CC(C)CS(=O)(=O)n1ccc2c(-c3ccc(C(=O)N(C)C)cc3)cc(N3CCN(C)CC3)nc21 653848645 BRVSKBDIAQYZNZ-UHFFFAOYSA-N 483.638 2.991 0 1 JFAF CN1CCc2c(Br)cccc2[C@@]1(C)C1=C2C(=O)N(c3ccccc3)C(=O)[C@@H]2ON1 963290478 WUSSEBOAHJBBRI-GCJKJVERSA-N 454.324 2.883 0 1 JFAF COc1ccc2c(c1)C(=O)C(=O)N2CCCn1cc(COc2cc(=O)oc3ccccc23)nn1 1772654069 SQKCHSFPUGJJFX-UHFFFAOYSA-N 460.446 2.592 0 1 JFAF CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2ccccc2C(=O)OC)o1 1857597079 QZNUPBNMSWWTAF-MRXNPFEDSA-N 459.499 2.581 0 1 JFAF COc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)c(CNC(C)=O)c2)cc1 13588993 ALZXNELXAYKYOC-UHFFFAOYSA-N 468.457 2.850 0 1 JFAF COc1cccc(CNc2ncnc3sc(C(=O)NC[C@H]4COCCO4)c(C)c23)c1OC 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C[C@@H]1C[C@@H]2[C@@H]3CCC4=Cc5c(cnn5-c5cccnc5)C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]2(C)[C@@]1(O)C(=O)CO 253638701 SSBQUIPIWUTIFJ-UHQUBFLQSA-N 477.605 2.959 0 1 JFAF Cc1cc(N2CCN(CCCCNC(=O)c3cn4ccccc4n3)CC2)nc(C(F)(F)F)n1 299824654 BHMLBWLDIQFCIS-UHFFFAOYSA-N 461.492 2.784 0 1 JFAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)[C@H](C)CC)N(C(=O)CP(=O)(OCC)OCC)C1 299882943 QOKBHALJNWAFRW-NCXUSEDFSA-N 464.540 2.562 0 1 JFAF CCOC(=O)C1=C[C@H]([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C(=O)N(C)C1=N 587582210 KQUIXPAQVQLQGI-PQNFPLSNSA-N 450.447 2.667 0 1 JFAF Cc1[nH]c2c(c(Br)cc3n[nH]cc32)c1CCCN1C(=O)[C@@H]2[C@H](N=CN2C)N(C)C1=O 587623804 PZHBTYCGYOEPAT-ZWKOTPCHSA-N 472.347 2.610 0 1 JFAF CN(C)C(=O)c1cc(CN2CCOc3ccc(F)cc32)c2oc(N3CCOCC3)cc(=O)c2c1 653844335 YCXOFUQHGUQXFZ-UHFFFAOYSA-N 467.497 2.870 0 1 JFAF COc1ccc2c(c1OC)[C@](C)(c1cnc3scnn3c1=O)N(C(=O)c1ccccc1N)CC2 963160722 SNTGGMIBZVGXAD-DEOSSOPVSA-N 477.546 2.712 0 1 JFAF CC(C)Nc1ccc2cnn(-c3cncc(-c4ccc(C(=O)NS(C)(=O)=O)cc4)n3)c2c1 1857755893 BRAXXXIVHMWWML-UHFFFAOYSA-N 450.524 2.992 0 1 JFAF CC1=C(CO)C(=O)O[C@H]([C@@]2(C)O[C@]34CC[C@H]2[C@@]3(C)CC[C@H]2[C@H]4C[C@H](O)[C@@]3(O)CCCC(=O)[C@]23C)C1 2356512359 YWJMSSUOWWLAFE-CMGZZAGDSA-N 488.621 2.836 0 1 JFAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(Br)cnc2O[C@@H]1CN(C)Cc1ccncc1 61922030 JRDADINXTQMQTE-QMTMVMCOSA-N 463.376 2.591 0 3 JFAF CC(C)C[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 777284 JRKKLSUAPLHPRN-LOSJGSFVSA-N 492.620 2.555 0 1 JFAF CC[C@H](C)[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(CCCCCCN)[C@H]1CSCCC1=O 13799507 BVFJBDGQTFTUOZ-NRTAZHGZSA-N 490.714 2.510 0 1 JFAF CCOC(=O)C(=O)[C@@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 13833737 NQTCNKWSPHAXMS-MSOLQXFVSA-N 452.573 2.698 0 1 JFAF COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccc(C)cc1 26772099 FESZYSFJGXZGNV-GOTSBHOMSA-N 483.590 2.920 0 1 JFAF biogenic COC(=O)[C@@H](c1ccc(OC)c(I)c1)N1C(=O)c2ccccc2C1=O 40763327 YUOIYMJQZGFDDO-OAHLLOKOSA-N 451.216 2.810 0 1 JFAF CC(C)NC(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)c2ccccc12)C(=O)NC(C)C 49050461 BWYSWTMFHOATOM-GOSISDBHSA-N 453.992 2.970 0 1 JFAF O=C(O)Cn1nnc(-c2cc(N3CCC4(CCc5c(Br)cccc5O4)CC3)no2)n1 68245862 SIMRYXWGLGGGQG-UHFFFAOYSA-N 475.303 2.539 0 1 JFAF CNC(=S)N(Cc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(N)=O)cc21 82189642 UJOVFHSQMLCQRO-OAQYLSRUSA-N 466.607 2.997 0 1 JFAF CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1C(C)C 82237096 NMVZAELEBBIQCY-RTWAWAEBSA-N 479.021 2.766 0 1 JFAF CC(C)NC(=O)Nc1cccc2c1O[C@H](CN(C)Cc1ccncc1)[C@H](C)CN([C@H](C)CO)C2=O 95834873 WTVPLRCBVUENMZ-DNVFCKCGSA-N 483.613 2.964 0 1 JFAF CCCNC(=O)N1C[C@H](O)COC[C@H]2O[C@H](CC(=O)N3CCC(Cc4ccccc4)CC3)CC[C@@H]21 95886772 OEHXBVIJAZNHFS-OJJQZRKESA-N 487.641 2.587 0 1 JFAF O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccccn1 95902054 WYDHQCWIOCTAOJ-YWWGLXIYSA-N 451.523 2.521 0 1 JFAF O=C(Nc1ccc(N2CCC(C(=O)N3CCOCC3)CC2)cc1)N1CCN(C(=O)C2CCCC2)CC1 169708446 BBBSYTNJFFQWMP-UHFFFAOYSA-N 497.640 2.628 0 1 JFAF Cc1cc(C#N)cnc1C(=O)Nc1cnc(F)c([C@]2(CF)C[C@@H](C(F)(F)F)OC(N)=N2)c1 218668442 FAMQARXBUVCIHO-SCLBCKFNSA-N 454.359 2.879 0 1 JFAF O=S(=O)(NC[C@@H]1CCCO1)c1ccc(-c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)cc1 586946761 OWCXAOUZGLGWBE-KRWDZBQOSA-N 480.550 2.747 0 1 JFAF O=C(C[C@H](NC(=O)OCc1ccccc1)c1nc2c(O)nc(O)nc2[nH]1)OCc1ccccc1 587203408 PHDZSLOGQLBVRG-INIZCTEOSA-N 463.450 2.865 0 1 JFAF COC(=O)C(=O)C[C@@]1(c2cnn(C)c2C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587345548 ZYYMROOYGAJQKD-URXFXBBRSA-N 452.438 2.960 0 1 JFAF COCCN1C[C@@H]2C[C@H]1CN2c1cc(-c2cnc(N)c(OC(F)(F)F)c2)nc(C2CC2)n1 653679371 GJWBJCCFORGZSV-GJZGRUSLSA-N 450.465 2.806 0 1 JFAF Cc1nc(=N)[nH]cc1COc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1O 1857567046 HFFRLACMPRQOMJ-CPSFFCFKSA-N 451.302 2.911 0 1 JFAF CC[C@H](O)[C@](C)(O)C=CC[C@H](C)C=C[C@@H]1OC(=O)C[C@H](O)CC[C@](C)(O)[C@@H](OC(C)=O)C=C[C@H]1C 2356720997 QBZJGHGGRYDFGP-LGRGWNKPSA-N 496.641 2.979 0 1 JFAF COc1ccc(NC(=O)C2CCC(CNS(=O)(=O)c3csc(C(N)=O)c3)CC2)cc1 8600462 YZGSZFWEOOUABX-UHFFFAOYSA-N 451.570 2.579 0 1 JFAF O=C(N[C@@H](Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@H]1P(=O)(O)O)c1ccccc1 26007798 KVLXPTXVARQEJJ-SIKLNZKXSA-N 458.451 2.503 0 1 JFAF CN1CCN(c2cc(F)cc3c(=O)cc(C(=O)Nc4ccc(N5CCOCC5)cc4)[nH]c23)CC1 28642574 DCLJCEMLLBKMNJ-UHFFFAOYSA-N 465.529 2.508 0 1 JFAF COc1ccc(C(=O)C(=O)N2[C@H]3CCC[C@@H]2C(=O)N2CCc4cc(OC)cc(OC)c4[C@H]32)cc1 34799820 JIVOOUMBLXKLOX-MZKRTTBSSA-N 464.518 2.784 0 1 JFAF Cc1cc(COc2ccc(S(=O)(=O)N(C)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)NO)cc2)c2ccccc2n1 36479649 WQWVTFKKGIYLJY-UARRHKHWSA-N 497.573 2.794 0 1 JFAF C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1cccc(Cl)c1)c1ccc(-n2cccn2)cc1 68247404 IIBLNMYMPDUKOQ-HKDUHGGJSA-N 482.968 2.788 0 1 JFAF COCC(=O)N1CCN(c2nc(NCCCc3ccccc3)c3cc(OC)c(OC)cc3n2)CC1 82118350 MTRIKNOKISXYTC-UHFFFAOYSA-N 479.581 2.987 0 1 JFAF CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1Cc1ccccc1 82166565 IDQCIHTXNSFADN-DQEYMECFSA-N 492.620 2.618 0 1 JFAF CCCCNC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1 82193038 QHPBQIBJARUQNM-DHIUTWEWSA-N 451.567 2.861 0 1 JFAF CC(C)NC(=O)NCC[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@@H](CO)O1 95677658 URVFCIGKBRHLNA-YMPZKCBVSA-N 491.610 2.763 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(C(=O)NC(C)C)C[C@H]1C 95692278 CYXOTKWKLUXHGN-HYFFOGBASA-N 474.602 2.959 0 1 JFAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccnc3)cnc2O[C@H]1CN(C)C(=O)NC1CCCC1 95710563 ITXBCENVGLVAFQ-IXFSTUDKSA-N 481.597 2.948 0 1 JFAF O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccncc1 95900660 MZEYKMYWBLWBBR-NARIEAHCSA-N 451.523 2.521 0 1 JFAF COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)[C@H]5CCOC(C)(C)C5)C4)c3C2)cc1C 113567437 BDDRMUBZULZMBJ-ICSRJNTNSA-N 481.597 2.936 0 1 JFAF CCC(=O)[C@H]1CCN(c2nc(-c3ccc(N4CCN(C)CC4)cc3)cc3ncn(C)c(=O)c23)C1 115625341 IQCTYLGALKLLRE-IBGZPJMESA-N 460.582 2.553 0 1 JFAF Cc1cc(N2C[C@@H]3CN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@H]3C2)nc(C(F)(F)F)n1 116822893 DHRWUXGBHXFJHB-ZIAGYGMSSA-N 461.423 2.732 0 1 JFAF CC(=O)Nc1ccc(N(C(=O)Cn2ccnn2)[C@H](C(=O)NC(C)(C)C)c2ccsc2)cc1 199713751 ODKPIWAIXCNLHE-FQEVSTJZSA-N 454.556 2.987 0 1 JFAF O=C(OC1CCN(C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1)c1ccc([N+](=O)[O-])cc1 202170127 NAIMPAKZVKLBOQ-QHCPKHFHSA-N 487.463 2.674 0 1 JFAF CC1(C)O[C@](O)(C[C@@]23O[C@@H]2CC[C@]24C[C@@]23C(=O)O[C@H]4c2ccoc2)C[C@@H]1[C@]1(C)C=CC(=O)O1 238773340 SWBRLPXWQRJTAK-KKBIEXDXSA-N 456.491 2.951 0 1 JFAF Nc1ccc(C2=NN([C@H]3CC(Br)=NO3)C(=O)Cc3cc4c(cc32)OCCO4)cc1 1772606647 WXZDBSUEQSNNNB-LJQANCHMSA-N 457.284 2.632 0 1 JFAF Cc1ncc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cc(N2CCOCC2)[nH]c(=NCCO)c1 1857620108 PKZOIWHEQLERMA-UHFFFAOYSA-N 498.534 2.874 0 1 JFAF C[C@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)[C@@H]1CC[C@@H]2[C@H](CCC(=O)O)C(=O)CC[C@@]12C 2356588196 LKMWLHGSNVUBOQ-XWCLAAHSSA-N 453.532 2.713 0 1 JFAF COc1ccc(NC(=O)N[C@@H]2CO[C@H]3[C@H]2OC[C@H]3Nc2nccc(-c3ccc(N(C)C)cc3)n2)cc1 2356874316 YUVSKEUGGYIIQY-YCAMKHIRSA-N 490.564 2.987 0 1 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(Br)cnc2O[C@H]1CN(C)C(=O)c1ccccc1 61921811 QJXLJEOGBJKYIM-CLCXKQKWSA-N 476.371 2.836 0 3 JFAF Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(C)C)[C@@H](CC(C)C)C(=O)N2 755914 UONLHFMPVHUGNS-GMAHTHKFSA-N 472.630 2.585 0 1 JFAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CSCCN(C)C)c(O)ccc3nc2-1 13649178 KTTXTDYMGRYEAS-VWLOTQADSA-N 481.574 2.580 0 1 JFAF COc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1CCN(C(=O)c3cnccn3)C[C@@H]1C(=O)N2 25208016 IZQLYKFSWWZKDX-HXUWFJFHSA-N 477.908 2.725 0 1 JFAF biogenic CN1C[C@H](C(=O)N2CCN(c3ccccn3)CC2)C[C@@H]2c3cccc4[nH]c([S@@](C)=O)c(c34)C[C@H]21 29038652 HVBWRNGARSBLLO-WWLIJEPRSA-N 477.634 2.609 0 1 JFAF Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@H](C)C(N)=O)[nH]c3ccc(Br)cc23)c1 40395506 ZWDMOCLWOFLYJB-GFCCVEGCSA-N 478.368 2.984 0 1 JFAF COc1ccc2nccc(NCC3(O)CCN(CCc4ccc5c(c4)OCCO5)CC3)c2n1 45202817 SXXWLWPROFVCGU-UHFFFAOYSA-N 450.539 2.891 0 1 JFAF CCCN(CC(F)(F)F)C(=O)[C@H]1CCCN(c2cc(-c3c(N)nn4cccnc34)ncn2)C1 45259656 PEMDGSTUSDIADL-AWEZNQCLSA-N 462.480 2.786 0 1 JFAF CS(=O)(=O)c1ccc(CN2C(=O)NC3(C[C@@H]4CC[C@H](C3)N4Cc3cccc(F)c3)C2=O)cc1 45289296 XNTGXICRPKBTKI-VXMMSVGHSA-N 471.554 2.847 0 1 JFAF CCN(CC)CCCNc1nc(NCCCCNC(=O)COC)nc2cc(OC)c(OC)cc12 82118555 UXEPDVXKHWYKPA-UHFFFAOYSA-N 476.622 2.746 0 1 JFAF COc1ncc2cc(C(=O)Nc3cc(-c4nnn(Cc5ccccc5)n4)ccc3Cl)c(=O)[nH]c2n1 103250311 XKEVCFMQXOOMNO-UHFFFAOYSA-N 488.895 2.934 0 1 JFAF CO[C@H]1COCC[C@H]1N[C@@H]1C[C@H]2OCC[C@@]2(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)C1 169334842 MLOPFENXOCOACM-ZFVIQDPVSA-N 468.516 2.921 0 1 JFAF CCn1ncc(NC(=O)c2nc(-c3ccccc3F)sc2N)c1N1CC[C@H](N)[C@@H](OC)CC1 169699443 RVZWHRUSPNOLKT-RDJZCZTQSA-N 473.578 2.943 0 1 JFAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(Nc4ccc(N5CCOCC5)cc4Cl)nc23)N1 205048110 LHJZEVPYSXQPGG-NVMNQCDNSA-N 494.943 2.718 0 1 JFAF C[C@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2c(I)cnc(Cl)c2[nH]1 586958684 KXORPWTZKVFBLJ-AWEZNQCLSA-N 478.699 2.685 0 1 JFAF O=S(=O)(c1ccc2nc(O)cc(-c3nc4cc(C(F)(F)F)ncc4[nH]3)c2c1)N1CCOCC1 586961606 SFFNQQWTKSEURD-UHFFFAOYSA-N 479.440 2.918 0 1 JFAF CS(=O)(=O)c1ccc2nc(CCN3C(=O)COc4cc(Br)ccc43)[nH]c2c1 587001794 HCQOCDJAUNCPKG-UHFFFAOYSA-N 450.314 2.697 0 1 JFAF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4cc(S(N)(=O)=O)ccc4F)[nH]c3c2)cc1 587140153 CRAQWCXMSCSTOZ-UHFFFAOYSA-N 476.511 2.826 0 1 JFAF COc1ccc(C[C@H](C)c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)cc1OC 587927066 RISURUBCKLANMO-KRWDZBQOSA-N 452.555 2.676 0 1 JFAF Nc1ncc(-c2ccc(C3(c4noc(N5CCN(C[C@@H]6CCCO6)CC5)n4)CCC3)cc2)cn1 1772630836 VPZTVZDBXYMOSG-NRFANRHFSA-N 461.570 2.880 0 1 JFAF O=C(O)C[C@@H]1CCN(C(=O)Cc2ccccc2)C[C@@H]1CCN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 2356315544 JHWGZDACLDXELJ-SBFWRKJZSA-N 477.605 2.840 0 1 JFAF COCCN(C(=O)c1sc2nc3n(c(=O)c2c1C)CCCCC3)C1CCN(C(C)=O)CC1 9405691 PCSBRXYYDILQLA-UHFFFAOYSA-N 460.600 2.592 0 1 JFAF O=C(Nc1ncnc2c1ncn2[C@H]1O[C@H](COC(=O)c2ccccc2)[C@H](F)[C@@H]1O)c1ccccc1 12660654 GWEDRNOEFWYKJH-XPDMDZMYSA-N 477.452 2.532 0 1 JFAF Cc1nnc2n1-c1sc(-c3n[nH]nc3C(=O)N3CCOCC3)cc1C(c1ccccc1Cl)=NC2 13821403 ZIDJNWZBJSSBNH-UHFFFAOYSA-N 494.968 2.899 0 1 JFAF O=C(NCCCOc1ccc2nc3[nH]c(=O)[nH]c3cc2c1)N1CCN(CC2CCCC2)CC1 13833412 LGXFNIOMWWLRPX-UHFFFAOYSA-N 452.559 2.691 0 1 JFAF CC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccccn1 27330387 XOOLYFKEZMFYKD-NHCUHLMSSA-N 468.554 2.503 0 1 JFAF O=C(c1ccc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cn1)C1CCNCC1 28711464 ISABXSXIPDNJJE-SFHVURJKSA-N 450.474 2.687 0 1 JFAF O=C(NC[C@@H]1CC(Br)=NO1)[C@@H]1CCCN1C(=O)OCc1cnc2ccccc2c1 35075481 FDWIPZHANLQVMF-RDJZCZTQSA-N 461.316 2.949 0 1 JFAF COc1ccc(Nc2ncccc2C(=O)NC[C@@H](O)CN2CCN(c3ccccc3OC)CC2)cc1 40938681 NXQCRWRFDDIBED-OAQYLSRUSA-N 491.592 2.755 0 1 JFAF COc1cc2nc(N3CCC[C@H](C(N)=O)C3)nc(NCc3ccc4c(c3)OCO4)c2cc1OC 82119712 IODVAZKQIUQFIP-HNNXBMFYSA-N 465.510 2.690 0 1 JFAF CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1C(C)C 82235538 IKEVUKYIYDXKRY-XZOQPEGZSA-N 472.630 2.893 0 1 JFAF O=C(C[C@H]1CC[C@@H](NC(=O)CCN2CCCCC2)[C@H](CO)O1)NCc1ccc(Cl)c(Cl)c1 95677213 LTXSPIFYGNBEMC-UIFIKXQLSA-N 486.440 2.900 0 1 JFAF CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(C(=O)c2ccncc2)C[C@@H]1C 95687981 ZQSANXPNBAJQDP-QQMNAOGKSA-N 468.554 2.686 0 1 JFAF COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1cccnc1)C[C@H](C)[C@@H](OC)CN(C)C2=O 95691146 MONOFYZVTFTEBW-GLDPYIMESA-N 484.597 2.673 0 1 JFAF CNC[C@@H]1Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95860408 YYANULOBHCTJTG-WIEQDCTASA-N 482.002 2.580 0 1 JFAF CN1C(=O)c2cc(NC(=O)c3cccs3)ccc2OC[C@@H]2O[C@@H](CC(=O)N3CCOCC3)CC[C@H]21 95888538 BONYGYTVWOCACC-QFUCXCTJSA-N 499.589 2.630 0 1 JFAF O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccccc1 95899404 XMNXKDHDRBPYDQ-BOYVHMQCSA-N 487.556 2.964 0 1 JFAF O[C@](CN1CCN(Cc2nc3ccccc3s2)CC1)(Cn1cncn1)c1ccc(F)cc1F 96927684 ANIXJXPPLSWQJV-HSZRJFAPSA-N 470.549 2.872 0 1 JFAF COc1ccccc1-n1c(CNS(=O)(=O)c2ccc(NC(C)=O)cc2)nc2ccccc2c1=O 98083064 FEEMULYQCYTCQU-UHFFFAOYSA-N 478.530 2.831 0 1 JFAF COC(=O)c1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1OC 113726674 DHZXHAFQZJOECQ-IRXDYDNUSA-N 493.564 2.937 0 1 JFAF C[C@H]1CN2CCC[C@H]2CN1C(=O)N1Cc2c(NC(=O)c3ccc4c(c3)CCO4)n[nH]c2C1(C)C 114182330 AEGBDUZLFGPJTP-YJBOKZPZSA-N 464.570 2.936 0 1 JFAF CN1C(=O)NC(=O)[C@]12Cc1cc3ccc(CN4C(=O)C(C)(C)Nc5ccccc54)nc3cc1C2 116060743 GTNOYYBFJLEGKA-AREMUKBSSA-N 455.518 2.991 0 1 JFAF O=C(O)CN1C(=O)[C@H]2[C@@H]3C[C@@H]([C@H]4Sc5nc(O)sc5[C@H](c5ccc(F)cc5)[C@H]34)[C@@H]2C1=O 169296872 XPYPCAVHRVTFLO-UGMYVOLWSA-N 460.508 2.546 0 1 JFAF COc1ccc(S(=O)(=O)c2ccc(F)cc2)c(Cc2c3c(n(CC(=O)O)c2C)CCNC3=O)c1 205439614 OMVOUBZSSLHWBV-UHFFFAOYSA-N 486.521 2.738 0 1 JFAF CO[C@H]1COC(=O)CC=C[C@H](C)[C@@H](NS(=O)(=O)c2ccc(C)cc2)COC(=O)CC=C[C@@H]1C 253915799 PYXLMBZKGJVRMV-LGGPRVQUSA-N 479.595 2.922 0 1 JFAF CSc1ncccc1C(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 299885086 UXVVKMFYLQIQJN-VWPQPMDRSA-N 488.654 2.721 0 1 JFAF CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2c(Cl)ccnc2[nH]1 586939158 ZTDFYXNVBUDQDB-ZDUSSCGKSA-N 463.368 2.719 0 1 JFAF N[C@@H](N=O)c1ccc2nc(-c3cc(S(=O)(=O)NCCCN4CCCC4=O)ccc3Cl)[nH]c2c1 586943649 CJHARRGJNGDEFR-FQEVSTJZSA-N 490.973 2.898 0 1 JFAF Cn1nc(-c2nc3ccc(I)cc3[nH]2)c(I)c1C(=O)O 587179627 CPNCEVTXFHWSHE-UHFFFAOYSA-N 494.030 2.871 0 1 JFAF O=c1c2ccccc2c(-c2ccc(F)cc2)nn1-c1ccc(S(=O)(=O)N2CCOCC2)cn1 587662379 ZHKBMKNSBVDEKO-UHFFFAOYSA-N 466.494 2.608 0 1 JFAF O=C(NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1CCN(c2ccc(F)cc2)CC1)c1ccc2c(c1)OCO2 2356322251 KPILHRJHQOBHCS-ZYKOEDHHSA-N 480.584 2.817 0 1 JFAF CC(C)CCCCCCCCCCCCCOC[C@H](O)CO[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O 2356411009 WNSDEWQMHTVIDX-SCJYBBROSA-N 492.650 2.610 0 1 JFAF COc1cccc(CO[C@H]2C[C@@H](C(=O)NCc3ccccc3F)N(C(=O)c3cnccn3)C2)c1 784910 JGYRXCYWOFERLK-REWPJTCUSA-N 464.497 2.741 0 1 JFAF COc1ccc(Br)cc1[C@@H]1ON=C(c2ccccc2)[C@@H]1C(=O)NCCOCCO 4049454 YTVBVMJNRAMHBD-ICSRJNTNSA-N 463.328 2.675 0 1 JFAF CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)[C@@](C)(c1ccccc1)O2 14966414 UQHQDWYHACOCCN-RUZDIDTESA-N 460.538 2.647 0 1 JFAF CC[C@@H](C)[C@H](NC(=O)CNC(=O)COc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1)C(=O)O 15956476 BIYYZNIZFCDEJA-CPJLOUKISA-N 494.544 2.803 0 1 JFAF biogenic O=C1CC[C@]2(O)[C@@H]3Cc4ccc(Oc5nnnn5-c5ccccc5)c5c4[C@]2(CCN3CC2CC2)[C@@H]1O5 31904995 SSAIAGQCSVOGMK-MPYVGDORSA-N 485.544 2.588 0 1 JFAF CC1(C)O[C@@H]2C[C@@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 40475212 UIOSOCGVAAMZQW-JTTKYWGCSA-N 454.510 2.591 0 1 JFAF c1ccc(Cn2nnnc2[C@@H](c2ccc(-n3cncn3)cc2)N2CCCN(C3CCC3)CC2)cc1 58575644 IFFHPDKLLFCYAG-RUZDIDTESA-N 469.597 2.952 0 1 JFAF COC(=O)C1CCN(CCN2CCN(Cc3cccc(Oc4ccccc4)c3)S2(=O)=O)CC1 73222174 UUELDLRCUHOKDM-UHFFFAOYSA-N 473.595 2.726 0 1 JFAF CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cccc(Cl)c2C1=O 82236763 IKDXUQAJEQHVPU-IBGZPJMESA-N 464.994 2.522 0 1 JFAF C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)Cc1ccncc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O 95709321 KSNLOAXLEIAZEW-FBCKQLBLSA-N 487.622 2.584 0 1 JFAF O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@H]2[C@H](CO)O1)NC1CCCC1 95796966 QEQQWISGTUXKAY-UYLMIGBBSA-N 451.523 2.777 0 1 JFAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1ccncc1)CC31CCN(C(=O)CN(C)C)CC1 95868483 ZEBKICAXHOXZSX-QHCPKHFHSA-N 477.609 2.543 0 1 JFAF O=C(CN1CCOCC1)N1CCCCN2[C@H](C1)[C@H](c1ccc(/C=C/c3ccccc3)cc1)[C@@H]2CO 95874984 JROYPYNZVNVGMX-YHAWKNSYSA-N 475.633 2.940 0 1 JFAF COC(=O)[C@@H](C)N[P@@](=O)(OC[C@@H]1C/C1=C\n1cnc2c(N)ncnc21)Oc1ccccc1 101342277 PZIVWEXKLFIBPR-KUVUYFPRSA-N 458.415 2.624 0 1 JFAF CN1C[C@H]2CN(c3ccc(Nc4ncc5cc(C(=O)N(C)C)n(C6CCCC6)c5n4)nc3)C(=O)[C@H]2C1 118594342 NGJPQECPPQEKSH-PXNSSMCTSA-N 488.596 2.911 0 1 JFAF O=C(Nc1cncc(C(=O)c2cn(C(CO)CO)c3ncncc23)c1)c1cccc(C(F)(F)F)c1 169707826 PYDGOTZEDLMOBV-UHFFFAOYSA-N 485.422 2.854 0 1 JFAF COc1ccc2c(c1)C[C@]1(C2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@@H](O5)C1=O 195041638 RUECLLVDBCIZOB-DNQXJSMESA-N 473.569 2.929 0 1 JFAF NC(N)=NCCC[C@H]1N[C@@H](CNC(=O)c2ccc3ccccc3c2)CCN(CC2CCCCC2)C1=O 216504360 OHGAJPCQASYOGK-JWQCQUIFSA-N 492.668 2.763 0 1 JFAF COC(OC)[C@@H]1c2ccccc2C[C@@H](C(=O)O)N1C(=O)c1cc(Cl)c2c(c1O)C(=O)O[C@H](C)C2 962968828 NQPZSEWMWGWQAM-RDBACFOTSA-N 489.908 2.959 0 1 JFAF COC(=O)C(=O)C[C@@]1(c2c(C)nn(-c3ccccc3)c2C)NC[C@H]2CC(=O)N(C)c3cccc1c32 963021443 HLFAWNZGHYBHSD-DNOBIOAJSA-N 472.545 2.918 0 1 JFAF CC[C@@]1([C@H](C(=O)OC)C(C)C)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21 963686373 JYQUBHLHBVBFSL-RNLGNXJRSA-N 482.577 2.769 0 1 JFAF CC(C)(CO)n1cc(C(=O)c2cncc(NC(=O)Cn3cc(C4CC4)nn3)c2)c2cncc(F)c21 1772573135 UFJTXUAKOSMGNF-UHFFFAOYSA-N 477.500 2.636 0 1 JFAF CC(C)C[C@@H]1NCC/C=C\CCNC(=O)[C@H](Cc2ccccc2)NC(=O)C2(CCCC2)NC1=O 1772582406 JOQBLLCJQKVWJZ-ZLRFXFKDSA-N 468.642 2.613 0 1 JFAF O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccccc1N1CCNCC1 1772586063 DTSNBUNQRWNESH-UHFFFAOYSA-N 457.581 2.884 0 1 JFAF CCc1cccc(N2CCN(C[C@H](O)CCNC(=O)c3cn4ccccc4n3)CC2)c1Cl 1857578800 LNMWMYAAMASJED-LJQANCHMSA-N 455.990 2.853 0 1 JFAF O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)N3CCN(c4ccccn4)CC3)c21 36067284 MHNFSROSKWLWGW-UHFFFAOYSA-N 491.411 2.654 0 3 JFAF COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N2CCOCC2)c(OC)c1OC 769588 CVHWNNLVMHVECF-UNMCSNQZSA-N 469.538 2.729 0 1 JFAF O=C1CC[C@@]2(O)[C@@H]3Cc4ccc(Oc5nnnn5-c5ccccc5)c5c4[C@]2(CCN3CC2CC2)[C@@H]1O5 6010283 SSAIAGQCSVOGMK-ZEJPXBKLSA-N 485.544 2.588 0 1 JFAF O=C(NC[C@@H](O)c1ccccc1)C1CCN(C(=O)Cn2c(=O)sc3ccc(Cl)cc32)CC1 13440661 AXEBQNVEEPLLRV-LJQANCHMSA-N 473.982 2.805 0 1 JFAF COc1ccccc1CCC(=O)N[C@@H]1N=C(c2ccc(C(N)=O)cc2)c2ccccc2N(C)C1=O 13487010 OQNIWOPBPXXFFL-AREMUKBSSA-N 470.529 2.683 0 1 JFAF CN1CCN(Cc2ccc(N(C)C(=O)c3cc(-c4ccc5c(c4)OCO5)c[nH]c3=O)cc2)CC1 22935303 CIODCVKOSCDFBC-UHFFFAOYSA-N 460.534 2.795 0 1 JFAF O=C(N[C@@H]1Cc2ccccc2N(C[C@@H](O)CO)C1=O)c1cc2sc(Cl)c(Cl)c2[nH]1 28818331 OZBWIUILLXYRCQ-ZYHUDNBSSA-N 454.335 2.577 0 1 JFAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)c2cc(OC)ccc2OC)C1 82197986 CNJRKAMWBDQZLR-AGKXRFJRSA-N 450.576 2.627 0 1 JFAF COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)Cc3ccccc3OC)C2)c1 82214450 YFWOOAICHRFZBT-VPBXCIAMSA-N 496.604 2.852 0 1 JFAF CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)Cc3ccccc3)ccc2OC[C@H](C)NC[C@H]1C 95692261 ITUDOLAPOXZKHG-STSQHVNTSA-N 475.611 2.722 0 1 JFAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(Cc1ccncc1)CC31CN(C(=O)Cc2ccncc2)C1 95868481 QYPOPFVIANYAEI-RUZDIDTESA-N 497.599 2.849 0 1 JFAF CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@H]2N1C(=O)c1ccccc1F 95879952 MNCTZLSCUDMWKQ-KZKYLIHBSA-N 489.547 2.985 0 1 JFAF Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)N(C)C)O[C@H]1CO2 95889094 QZWMFIRVEHHZHX-QRFRQXIXSA-N 485.541 2.794 0 1 JFAF Cc1cc2cc(N/C(=C\[N+](=O)[O-])N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1 101035236 IIQCCZZOBVNRNJ-ORTNRGLGSA-N 455.515 2.822 0 1 JFAF CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCO[C@H](CO)C4)n3)cc2C)CC1 115624722 UMRKDCPSQRBZOL-NRFANRHFSA-N 477.609 2.701 0 1 JFAF O=C(c1ccc2c(cnn2-c2ccc(F)cc2)c1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1 143531687 DQADIUKFZHPHMS-UHFFFAOYSA-N 490.564 2.904 0 1 JFAF COc1ccccc1N1CCN(CCCCN2C(=O)[C@H]3[C@@H]4C(=O)C[C@](C)(C[C@@H]4C)[C@@H]3C2=O)CC1 195176966 HXUOJJQVISPVAD-QSFSQKMHSA-N 467.610 2.834 0 1 JFAF C[C@@H]1CN(C(=O)c2cc(Cl)ccc2-n2nccn2)[C@H](Cc2cccc(-n3nccn3)c2)CO1 222091077 RWWXBFGEFGPVOA-OXQOHEQNSA-N 463.929 2.974 0 1 JFAF Cc1nc(N2CCN(CCCCNC(=O)c3cn4ccccc4n3)CC2)cc(C(F)(F)F)n1 299834531 YPTOQNVZDNOBJQ-UHFFFAOYSA-N 461.492 2.784 0 1 JFAF C=C1NC(=O)C([C@]2(C)c3cc(C(C)=O)ccc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)=C(C)N1 962632531 UFMKGNMNLPHERC-UUOWRZLLSA-N 455.511 2.815 0 1 JFAF Cc1ccc(C(=O)N2CCOC[C@H]2Cc2cc(-n3nccn3)ccc2Cl)c(-n2nccn2)c1 1772581781 PHEQMGRTEIENAJ-LJQANCHMSA-N 463.929 2.894 0 1 JFAF C/C=C\C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@@H](C(N)=O)N(C(=O)COc2ccc(Cl)cc2)C3)c1 13478709 FHGYPCDIZJDLGC-YVIUEZEJSA-N 496.951 2.883 0 3 JFAF CCc1nc2ccc(C(=O)NCCCN3CCCC3=O)cn2c1N(C)C(=O)c1cccc(OC)c1 61898719 CANXKXIAPSMSIQ-UHFFFAOYSA-N 477.565 2.924 0 3 JFAF O=C1CN2Cc3cc(OCCCC(=O)N(CCn4ccnc4)C4CCCCC4)ccc3N=C2N1 26945000 LQKXXRLAPJPLIX-UHFFFAOYSA-N 464.570 2.837 0 1 JFAF Cc1nc2ccc(C)c(Sc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1 27862197 LAGJRJPGUGZVEY-MRXNPFEDSA-N 455.492 2.739 0 1 JFAF N=C(N)c1cccc([C@@H]2CN(Cc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C[C@@H]2C(=O)O)c1 28223480 ZFAKBHPIEAWJLD-VXKWHMMOSA-N 478.574 2.585 0 1 JFAF CC[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@@H](N)Cc2ccccc2F)cc1)C(=O)O 28368785 CZTCFLOZMGJZDN-AJSBUHFISA-N 485.556 2.635 0 1 JFAF CC[C@H]1CCCCN1CCNC(=O)c1ccc2c(=O)n(Cc3cccc(F)c3)c(=O)[nH]c2c1 28639584 HRBJTQHWMNWKIR-FQEVSTJZSA-N 452.530 2.872 0 1 JFAF COc1ccccc1N1CCN(CCn2c(=O)c3cscc3n(C(=O)c3ccccc3)c2=O)CC1 29477625 WRDILHHFUFWICC-UHFFFAOYSA-N 490.585 2.744 0 1 JFAF O=C1c2ccccc2C(=O)N1[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5 35873905 DHAITNWJDOSRBU-VONKLZRQSA-N 472.541 2.621 0 1 JFAF biogenic,in-man O=C1c2[nH]ncc2[C@@H](C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)nc2)[C@@H]1C1CCOCC1 58523471 IINYOCCKMVKUCN-QZTJIDSGSA-N 470.473 2.957 0 1 JFAF COCCNC(=O)c1cnc(N2CCN(C(C)=O)CC2)nc1-c1ccc(-c2ccccc2)cc1 82154258 ZKLJVJGKRNSBSU-UHFFFAOYSA-N 459.550 2.855 0 1 JFAF CS(=O)(=O)c1ccc(CN(C(=O)c2cccnc2)c2cc(F)cc(-c3nnn[nH]3)c2)cc1 84722833 LTTOZLUOVMKTQU-UHFFFAOYSA-N 452.471 2.651 0 1 JFAF C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)NC(C)C)[C@H](C)CN([C@@H](C)CO)S2(=O)=O 95716998 BIZYJLXTKQWSPK-TXGMUJQVSA-N 453.605 2.538 0 1 JFAF Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2c(cccc2N(C)C)C(=O)N([C@H](C)CO)C[C@H]1C 95854645 QVGBTYIXVZWDTQ-SXGZJXTBSA-N 473.574 2.741 0 1 JFAF CNC[C@H]1C=CN(C(=N)NC)C[C@@]12[C@@H]1CC[C@@H](C)[C@]23C[C@](O)(COC2CCCC2)C(C(=O)O)=C3C1 103524668 ROJVMZITBUSOCT-QLEANCQMSA-N 486.657 2.703 0 1 JFAF biogenic,in-vitro CCc1nn(Cc2cccc(OC[C@H](O)CO)n2)c2cccc(NC(=O)c3cnc4ccccn34)c12 117886308 CWLAWXOXPOZUCS-GOSISDBHSA-N 486.532 2.674 0 1 JFAF O=C1CN(c2cccc(-c3n[nH]c([C@H]4CCCCN4C(=O)COc4ccccc4)n3)c2)C(=O)N1 144419272 MZKXDZVFHYRZJO-LJQANCHMSA-N 460.494 2.661 0 1 JFAF COc1cc2c(c(OC)c1)[C@@H]1[C@@H]3CCC[C@@H](C(=O)N1CC2)N3C(=O)C(=O)c1ccc(F)cc1 169353623 ROVSAJCLWMXFHU-IPJJNNNSSA-N 452.482 2.915 0 1 JFAF CCn1ncc(NC(=O)c2nc(-c3ccccc3F)sc2N)c1N1CC[C@H](OC)[C@H](N)CC1 169699442 RVZWHRUSPNOLKT-WBVHZDCISA-N 473.578 2.943 0 1 JFAF COc1cc2c(N)nc(N3CCN(C(=O)c4cc5cc(F)ccc5[nH]4)CC3)nc2c(F)c1OC 210852394 ZGTQNJOJFBKTJW-UHFFFAOYSA-N 468.464 2.951 0 1 JFAF CN(C)CCCOc1ccc(-c2ccc3ncc4c(c3c2)n(C2COC2)c(=O)n4C)c(F)n1 1772645225 HXYXATRUGWSHIJ-UHFFFAOYSA-N 451.502 2.991 0 1 JFAF CON(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Cl)ccc1O 1772656115 BOILPJLUKJPWQS-PMACEKPBSA-N 475.973 2.937 0 1 JFAF COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C(C)C)[C@H](C)C(=O)N2C 1857755719 XWNHXTVCPNRSTM-MRXNPFEDSA-N 481.601 2.633 0 1 JFAF CC(=C[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1)[C@@H]1OC(=O)C=CCCC=CC[C@@H](O)[C@H]1C 2356599681 IVFXTQLBVDABOI-RKQGTSBWSA-N 475.582 2.537 0 1 JFAF CCOC(=O)[C@H]1[C@H]2COc3ccc(OC)cc3[C@@H]2N2C(=O)CN(Cc3ccc(C)cc3)C(=O)[C@@]12C 36389006 ALRYAIZXOOTXQT-UODYQJQCSA-N 478.545 2.876 0 3 JFAF CS(=O)(=O)Nc1cc([C@@H](O)CN[C@@H](CCCCC(=O)O)Cc2ccccc2)ccc1O 26824124 ZPTJECASUVIKJM-RXVVDRJESA-N 450.557 2.643 0 1 JFAF O=C(N[C@@H](Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@H]1C(=O)O)OCc1ccccc1 28088606 RWLJBZOPAXVRRT-SFTDATJTSA-N 452.507 2.949 0 1 JFAF O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(-c2ccc([C@@H](O)C3CCNCC3)nc2)c(F)c1 28711446 MFFIWZRWROSJGF-AVRDEDQJSA-N 452.490 2.538 0 1 JFAF O=C(O)Cn1nnc(-c2nnc(N3CCC4(CCc5c(cccc5C(F)(F)F)O4)CC3)s2)n1 68245865 ZLJXCGINXMZSHV-UHFFFAOYSA-N 481.460 2.659 0 1 JFAF COc1cc2nc(N(C)CCN(C)C(=O)c3ccoc3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC 82118135 BOUXHJSZRVOXSR-GOSISDBHSA-N 496.568 2.529 0 1 JFAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@@H]1CN(C)C(=O)C1CCC1 95701656 GTMJVRUIDSTABA-PMAPCBKXSA-N 487.622 2.776 0 1 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3F)cnc2O[C@H]1CN(C)C(=O)C1CC1 95701959 HXCJYPNXRWMJPJ-MCFFVMPBSA-N 455.530 2.976 0 1 JFAF CCCN1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3cnccn3)cc2OC[C@@H]1C 95794223 UDYWKTSHZHHIHT-BSRJHKFKSA-N 469.586 2.945 0 1 JFAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c1cccs1)O2 95867028 GKXBEJMJFYANPG-VPHMKOMGSA-N 479.624 2.717 0 1 JFAF Cc1ccc(S(=O)(=O)NCC[C@@H]2CC[C@H](NC(=O)Nc3cccc(F)c3)[C@@H](CO)O2)cc1 95907273 VJMZOTWMGXBKQX-SESVDKBCSA-N 465.547 2.533 0 1 JFAF C[C@@H](C(=O)NC1[C@H]2CC3C[C@H]1CC(O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 100066013 RSIROJJHJFVYIR-YHPCIQMESA-N 452.521 2.667 0 1 JFAF CC(C)N1C[C@H](OC(=O)c2ccccc2N2C(=O)C[C@H](C)C2=O)[C@@H]2C[C@@H]1[C@H]1OC(C)(C)O[C@H]21 101645465 WEKKHFCATYCARS-AHAJSYKDSA-N 456.539 2.744 0 1 JFAF N#Cc1cccn1CC[C@H](NS(=O)(=O)c1cc(Cl)c(N)c(Cl)c1)C(=O)N1CCCCC1 115826730 JIUOHGCUXWYFIO-SFHVURJKSA-N 484.409 2.998 0 1 JFAF O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@H](N3CCCO3)CC2)C1 149151233 VTPOYRPTHDRFEJ-HDICACEKSA-N 478.519 2.809 0 1 JFAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(NCc4ccccc4C(F)(F)F)nc23)N1 205026054 ODJVPQVEZLDGIB-AUWJEWJLSA-N 458.404 2.510 0 1 JFAF Cc1ccc(-n2nccn2)c(C(=O)N2[C@H]3CC[C@H]2[C@H](Nc2ccc(Br)cn2)C3)n1 226040069 SSGNANLJQVUCFU-XHSDSOJGSA-N 454.332 2.986 0 1 JFAF [C-]#[N+]c1ccc(C(=O)Nc2ccc(F)c([C@]3(C(F)F)CCS(=O)(=O)CC(=N)N3)c2)nc1 473228746 CIEGCRCCBXUZRY-IBGZPJMESA-N 451.430 2.870 0 1 JFAF CCCc1nc(-c2nc3cc(S(=O)(=O)N4CCOCC4)ccc3[nH]2)nn1-c1ccccc1F 587154555 DQWRXYALEAILCV-UHFFFAOYSA-N 470.530 2.923 0 1 JFAF Nc1cnc(-c2nc3nc(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c3[nH]2)nc1 587252645 GVAWABCSKABVSS-UHFFFAOYSA-N 453.445 2.573 0 1 JFAF C[C@H]([C@H](O)[C@H](O)[C@H](C)C(C)(C)O)[C@@H]1CC[C@@H]2[C@@H]3COC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C 2356313544 IGZXDKCXHICLQE-CAADFRQKSA-N 496.685 2.505 0 1 JFAF Cc1n[nH]c(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1 3648832 BMDHNYLKCAEYAP-UHFFFAOYSA-N 460.469 2.568 0 1 JFAF CCOc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(C3CC3)C(=O)[C@H]24)cc1 4128005 OQXOIXZETLRIHX-YWZYQIPGSA-N 479.577 2.786 0 1 JFAF CC[C@@H]1C[C@@H](C(=O)NCc2ccc(C(=N)N)cc2)N2C(=O)[C@@](N)(CC3=CCCCC3)C[C@H](OC)[C@H]12 13818749 VXBWTJHDUGRKHS-WDAQBOGBSA-N 481.641 2.589 0 1 JFAF COc1ccc(OC)c([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCCN(C)C)CC(=O)N23)c1 26771972 IJHKUZDYCSIZBQ-GJZUVCINSA-N 476.577 2.822 0 1 JFAF biogenic CCN1C(=O)c2c(nc(C(N)=O)n2Cc2ccc(O)c(Cl)c2)N2C[C@@H](Cc3ccccc3)N=C12 28756577 YIIRGNVGJGOGIP-MRXNPFEDSA-N 478.940 2.652 0 1 JFAF O=C(N[C@@H](C(=O)N1CCC(CN2CCNCC2)CC1)c1ccccc1)c1ccc2cc[nH]c2c1 28957279 LJBBNLXWLMEXNJ-RUZDIDTESA-N 459.594 2.783 0 1 JFAF CC(=O)NCCNC(=O)C[C@@H]1c2nc(-c3ccccc3)sc2C[C@H]2[C@]1(C)CC[C@H](O)[C@@]2(C)CO 36362124 HJWDWUVWJPBFKA-MRRPDTRWSA-N 485.650 2.868 0 1 JFAF biogenic Cc1ccc2c(c1)C(=O)N([C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)CC(=O)N2 82166616 UROMXUHLMSDOGR-KNQAVFIVSA-N 472.630 2.669 0 1 JFAF COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)Cc3ccccc3OC)C2)c1 82213805 WLOGIXIKOLHGAZ-PZUNEJSGSA-N 498.620 2.956 0 1 JFAF CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1[C@@H](C)CC 82236730 XOHQFYJRYSHXLC-SCWSEQNSSA-N 479.021 2.766 0 1 JFAF C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@@H]1CN(C)CC1CC1 95661706 BMWRPMHXUFNAQO-YZZKKUAISA-N 466.582 2.896 0 1 JFAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C)CC31CCN(S(=O)(=O)c2cccs2)CC1 95865109 CDSMJZFTCUYTPN-IBGZPJMESA-N 475.636 2.950 0 1 JFAF CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)CC1 141919280 VQDOCNQQNAYSFB-OKZBNKHCSA-N 492.646 2.882 0 1 JFAF Cc1cc2c(Oc3cnc(C(=O)N4CC(C)(O)C4)cn3)cc(C(=O)Nc3cnccn3)cc2o1 169329217 VRGDIXGDAAPDMC-UHFFFAOYSA-N 460.450 2.573 0 1 JFAF CN(C)C(=O)c1cc2cnc(Nc3ccc(N4C[C@@H]5CNC[C@@H]5CC4=O)cn3)nc2n1C1CCCC1 205543215 PXFIUPLVBBAUKD-WMZOPIPTSA-N 488.596 2.959 0 1 JFAF O=C(c1ccc2c(c1)ncn2-c1ccc(F)cc1)N1CC(N2CCN(C(=O)c3cscn3)CC2)C1 220222860 JFNDCZDNQFTFQZ-UHFFFAOYSA-N 490.564 2.904 0 1 JFAF Cc1c(OC[C@@H](C)OS(=O)(=O)O)cn2ncnc(Oc3ccc4[nH]c(C(=O)O)cc4c3F)c12 299853235 ICGZOAZTZNMQRC-SECBINFHSA-N 480.430 2.735 0 1 JFAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)CN(C(=O)c2ccccc2)[C@H](C(=O)OC)C[C@@H]1C(=O)OC 587480061 WDEIOOXCXHEEDT-IOKPGSKQSA-N 495.528 2.926 0 1 JFAF COc1ccc(C(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cn1 653687682 ZBTGDQJERMIKST-UHFFFAOYSA-N 466.469 2.540 0 1 JFAF Nc1ncc(-c2cn3c4c(nc3c(N3CCOCC3)n2)CN(c2ccc(Cl)cc2)CC4)cn1 1772650733 LBIVRKAWLWPJCL-UHFFFAOYSA-N 462.945 2.821 0 1 JFAF Cc1noc(C)c1S(=O)(=O)NC(=O)[C@@]1(C)CCN1C(=O)Cc1ccc(-c2ccccc2)cc1 61904600 RWXGRHIQCXUOOD-XMMPIXPASA-N 467.547 2.997 0 3 JFAF Cc1cccc(C)c1NC(=O)[C@@]1(C)CN(S(C)(=O)=O)CC(=O)N1CCc1c[nH]c2ccccc12 199237198 IZDIXPTWAOSZLC-RUZDIDTESA-N 482.606 2.828 0 3 JFAF Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)n(CC(=O)O)c2=O)cc1 12358354 OEYJNMQHKJFMHJ-UHFFFAOYSA-N 467.522 2.903 0 1 JFAF CN(C)[C@@H](COC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)Cc1ccc(O)cc1 13760676 WQSCDMQTCWOCID-MRXNPFEDSA-N 495.484 2.768 0 1 JFAF O=C1Nc2ccc(-c3cccc(C(F)(F)F)c3)cc2C(=O)N2CCN(C(=O)[C@@H]3CCCN3)C[C@@H]12 25208168 SXBKZUDARYHBLE-PMACEKPBSA-N 472.467 2.730 0 1 JFAF biogenic O=c1[nH]c2c(O)ccc([C@@H](O)CNCCOCCCNCCc3cccc(Cl)c3)c2s1 34946555 SWIWUIRVOIOIIY-IBGZPJMESA-N 466.003 2.811 0 1 JFAF O=C(c1ccc(Br)cc1NS(=O)(=O)c1cccc2nccnc12)N1CCOCC1 40568090 XLPBDVOLLCXXJA-UHFFFAOYSA-N 477.340 2.666 0 1 JFAF CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3cccc(N4CCN(C)CC4)c3)nc1-2 42201294 WXCBCOGGWQFFHG-UHFFFAOYSA-N 460.586 2.566 0 1 JFAF COc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(CNC(=O)[C@H](C)O)c1 49792745 YUYIFCALJLYZOT-AWEZNQCLSA-N 476.455 2.827 0 1 JFAF COc1cc(-c2nc(N3CCC[C@H](C(N)=O)C3)ncc2C(=O)N2CCC(C)CC2)cc(OC)c1OC 82144345 PZAZHABGKHSKFJ-KRWDZBQOSA-N 497.596 2.743 0 1 JFAF O=C(C[C@@H]1C=C[C@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1)NCc1ccc(Cl)c(Cl)c1 95677845 LRDWIZFOJOHHOT-RYGJVYDSSA-N 485.389 2.663 0 1 JFAF CCCN1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3cnccn3)cc2OC[C@@H]1C 95680919 UDYWKTSHZHHIHT-STSQHVNTSA-N 469.586 2.945 0 1 JFAF O=C(CN1CCOCC1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(/C=C/c4ccccc4)cc3)[C@@H]2C1 95874990 JROYPYNZVNVGMX-DIFONFEUSA-N 475.633 2.940 0 1 JFAF Cc1ccc(S(=O)(=O)NC2CCC3(CC2)NC(=O)N(CCOc2ccc(F)cc2)C3=O)cc1 103167282 ZGBVMFIGBRKDIX-UHFFFAOYSA-N 475.542 2.725 0 1 JFAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NS(=O)(=O)CCO)no2)cc1C#N 117378948 LKTZGXNAMSPVAG-FQEVSTJZSA-N 468.535 2.961 0 1 JFAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(NC(=O)c4cccc(OC(F)(F)F)c4)nc23)N1 205036146 LLGHLOBRZJRSKX-AUWJEWJLSA-N 487.398 2.635 0 1 JFAF Nc1ncnc(N2CCN([C@H](CN3CCC3)c3ccc(F)c(Cl)c3)CC2)c1-c1cn[nH]c1 218688040 KXARHIHVFZCNJC-LJQANCHMSA-N 456.957 2.810 0 1 JFAF C[C@@H]1CN(C(=O)c2cccc(Cl)c2-n2nccn2)[C@H](Cc2cccc(-n3nccn3)c2)CO1 222097763 DUUOWDLWEJVCSI-VQIMIIECSA-N 463.929 2.974 0 1 JFAF CC(/C=C/[C@@H]1C[C@]2(CO2)CC(C)(C)O1)=C\C[C@H]1OC[C@@H](NC(=O)/C=C\[C@H](C)OC(N)=O)CO1 299847117 IGHYLOLSQMGLKN-IBZCDZKWSA-N 464.559 2.503 0 1 JFAF Cc1sc2ncn(CC(=O)N3C[C@@H](C)C[C@@H](C)C3)c(=O)c2c1S(=O)(=O)N1C[C@H](C)C[C@@H](C)C1 621439964 ZSOBEFWVUWKDAM-YYIAUSFCSA-N 494.683 2.938 0 1 JFAF C[C@]12CC[C@H]3O[C@@H](CN)OC[C@]3(C)[C@@H]1CC[C@@H](O)[C@H]2CC(=O)NCc1cc(F)cc(F)c1 2356822441 FVPGZXBKVWPQGP-YMQSAMHXSA-N 452.542 2.865 0 1 JFAF 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ADDLVVPCOOIUAS-IBGZPJMESA-N 465.506 2.977 0 1 JFAF biogenic O=C(Cn1ccc(=O)[nH]c1=O)NCCCNC(c1ccccc1)(c1ccccc1)c1ccccc1 40918402 WRFHBKSRUPGGIL-UHFFFAOYSA-N 468.557 2.625 0 1 JFAF OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3cnc(-c4ccsc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O 66078827 WEQKMNLGZZMWAF-FQBWVUSXSA-N 453.969 2.631 0 1 JFAF CC(C)CC(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccccc2)nn3CC(=O)NC[C@H]2CCCO2)C1 82201126 XXBCVWNXTGQEMP-LJQANCHMSA-N 491.592 2.618 0 1 JFAF COc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(OC3CCCCC3)O[C@H]2[C@@]1(C)F 95579593 ZWELQYDKZSHRMI-CJRBIKLJSA-N 457.399 2.916 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2OC[C@@H](C)NC[C@@H]1C 95688874 CPSLRTTUHRJLDR-YZZKKUAISA-N 475.611 2.889 0 1 JFAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2nccs2)O1)NCc1ccccc1Cl 95887731 VRNJYJIECLSBHX-IZBJGVDFSA-N 466.003 2.612 0 1 JFAF CN1C(=O)c2cc(NS(=O)(=O)c3ccccc3Cl)ccc2OC[C@H]2O[C@H](CC(=O)O)CC[C@H]21 95889141 DVJGZENIMVHQNG-POZUXBRTSA-N 494.953 2.996 0 1 JFAF C[C@]12CC[C@H](O)[C@@](C)(CO)[C@H]1C[C@H](O)[C@@]1(C)Oc3cc(-c4ccc(Cl)nc4)oc(=O)c3C(=O)[C@@H]21 96901388 RKEUSQXKXASQAN-NQXBSOHWSA-N 489.952 2.846 0 1 JFAF NC1=N[C@@](c2cc(NC(=O)c3cnc(OCC(F)(F)F)cn3)ccc2F)(C(F)F)COC1 113657609 ZYKHATRVIWWARX-KRWDZBQOSA-N 463.338 2.657 0 1 JFAF COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1[C@]21N=C(N)N(Cc2cncnc2)C1=O 140572149 XWAOSCWTIQQJEJ-IOQAHRNWSA-N 455.562 2.922 0 1 JFAF CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C)cnc3ccccc23)c2ccccc2N(C(C)=O)[C@H]1C 210520548 YYCXQMKDRLZUKM-RPPIVITFSA-N 473.577 2.924 0 1 JFAF O=C(N[C@H]1C[C@@]2(O)[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)CC1=O)C1CCCCC1 217115431 XIKCVAVZULHBIW-BMJBQGFASA-N 452.595 2.830 0 1 JFAF COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc(Cc3ccc(OC)cc3)cc21 221250761 ITZFVKSFCUBFLE-WIYYLYMNSA-N 452.599 2.614 0 1 JFAF COc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N[C@H]2CCCCNC2=O)c(OC)c1OC 299882531 PXBWWPCBUASLLY-CUWPLCDZSA-N 467.522 2.589 0 1 JFAF COC(=O)c1nnn(C[C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1C(=O)OC 587343225 SDFHBVQAPJRZKP-HXOBKFHXSA-N 469.425 2.514 0 1 JFAF CCOC(=O)[C@H]([C@@H]1CCS(=O)(=O)C1)[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587843267 HXXBIPMAYMIZCX-UXIIHAMLSA-N 462.381 2.952 0 1 JFAF O=C(O)c1ccc([C@H]2N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)s1 963668829 SDPFVWBIGHHZIH-WFXMLNOXSA-N 466.515 2.568 0 1 JFAF CCOc1ccc(-c2cc(C(=O)N3CCSCC3)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 1857542174 PNFONPPWAARBNJ-UHFFFAOYSA-N 472.592 2.774 0 1 JFAF O=C(Cn1c(=O)c(/C=C/c2ccc(F)cc2)nc2ccccc21)NS(=O)(=O)C(F)(F)F 1857566948 GGWXNFKWJQFZNR-JXMROGBWSA-N 455.389 2.672 0 1 JFAF NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccccc3)C[C@@H]2Cc2ccccc2)cc1 1857629644 WNIHUASJDPZNNX-QFIPXVFZSA-N 463.559 2.544 0 1 JFAF NC(=O)N1CCN(CCCN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)CC1 1857637607 DLHXJDOQAMLZOO-RPBOFIJWSA-N 462.642 2.562 0 1 JFAF CCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCC(=O)Nc1cc(C(C)(C)C)ccc1O 1857653721 WAZSDRHTJNAQFW-UHFFFAOYSA-N 471.558 2.645 0 1 JFAF CC(=CC(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@@H]2C[C@H]3O[C@H]2[C@]1(O)O[C@@H]3[C@H](C)[C@H](C)O 2356517614 OWPQRCRAFRHUIF-ONYZZZQTSA-N 498.613 2.958 0 1 JFAF COC(=O)[C@@]1(C(C)C)N=C(c2cc(OC)c(OC)c(OC)c2)[C@]2(O1)C(=O)Nc1ccccc12 95569568 CPNMNQQJAQQPPA-ZEQRLZLVSA-N 454.479 2.905 0 3 JFAF O=C(COc1ccc(OCCNC[C@H](O)COc2ccccc2)cc1)NCCOc1ccccc1 29474028 CXBYCGFEGIBFMK-QFIPXVFZSA-N 480.561 2.669 0 1 JFAF CC(C)C[C@H]1C(=O)N(COC(=O)[C@H](C)c2ccc(C(=O)c3ccccc3)cc2)S(=O)(=O)N1C 58649912 BJQYSWZBPHXPEV-UTKZUKDTSA-N 472.563 2.955 0 1 JFAF O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CN([C@H]2CC[C@H](c3ccccc3)C2)C[C@@H]1O 64549892 IIHHEHBOPFOTGB-MQGJPIDWSA-N 475.511 2.933 0 1 JFAF CC(C)=CC(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccccc2)nn3CC(=O)NC[C@@H]2CCCO2)C1 82201304 UMLHOUDVIUIKJL-IBGZPJMESA-N 489.576 2.538 0 1 JFAF CCC(=O)N(C)C[C@H]1Oc2ncc(-c3ccccc3OC)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95702926 JNOJTRZPKIPNBL-PNLZDCPESA-N 455.555 2.846 0 1 JFAF C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)CC1CC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O 95726171 AWIKMMQKIFDKSX-BHKDKARYSA-N 450.601 2.747 0 1 JFAF CCOC(=O)CCCNc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12 96908209 SNQOGHQDUHMEKD-UHFFFAOYSA-N 451.487 2.895 0 1 JFAF CNc1nc2ccccc2n1-c1nc(N2CCOC[C@H]2C)cc(C2([S@@](C)(=N)=O)CCOCC2)n1 100630889 YIASZZUGUQHGBB-RZCFMFBHSA-N 485.614 2.765 0 1 JFAF CCOCC[C@]1(Oc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)C(=O)NC(=O)[C@H](N)C1=O 101035087 XVVZROOOIUBICS-DYESRHJHSA-N 466.412 2.595 0 1 JFAF Oc1ccccc1N1CCN(C[C@H](O)COCCOc2ccc(Br)cc2)CC1 103254563 GDEVBLPQMMGFOP-SFHVURJKSA-N 451.361 2.733 0 1 JFAF Cc1cn(-c2nc(Nc3cc(C)c(OS(C)(=O)=O)c(C)c3)ncc2F)cc1CN1CC[C@@H](O)C1 115870838 JEDIVKVRGQEZRX-LJQANCHMSA-N 489.573 2.980 0 1 JFAF in-vitro CCN1CC(C)(C)Oc2nc(N3CCOC[C@@H]3C)nc(-c3ccc(NC(=O)OCCO)cc3)c2C1=O 142196792 AYIXHGBEUTZJEW-INIZCTEOSA-N 499.568 2.543 0 1 JFAF N#Cc1nc(C(=O)NCC2(C(=O)O)CCC2)c(O)c2ccc(S(=O)(=O)C3CCCCC3)cc12 146724763 RBUHJNXKWHHZST-UHFFFAOYSA-N 471.535 2.903 0 1 JFAF Nc1ncc(-c2ccc(S(=O)(=O)NC3CC3)cc2)cc1-c1ccc2c(c1)OCCNC2=O 203845687 SCSPWEAMBNYQDH-UHFFFAOYSA-N 450.520 2.561 0 1 JFAF CC(C)(O)C1CCN(Cc2csc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc23)CC1 205713673 RDLWFNIUHBKNOK-UHFFFAOYSA-N 469.615 2.550 0 1 JFAF Nc1ncnc(N2CCN([C@H](CN3CCC3)c3ccc(F)cc3Cl)CC2)c1-c1cn[nH]c1 218683789 WYONQEKTSMEJPL-LJQANCHMSA-N 456.957 2.810 0 1 JFAF C[C@@H]1C[C@]2(OC(=O)c3ccccc3)C(=O)[C@@]3(C)[C@H]4[C@H](CC[C@@]3(C)[C@H](O)[C@H]2[C@H]1O)C(C)(C)[C@@H]4O 238766901 BQWBELRGLGGKOD-XDEFFWCMSA-N 456.579 2.982 0 1 JFAF CN(c1ccccc1Nc1nc(Nc2cccc(NC(=O)CN)c2)ncc1Cl)S(C)(=O)=O 299822695 DDJXYPNRMVLPDE-UHFFFAOYSA-N 475.962 2.910 0 1 JFAF COc1ccc2ncc(C(=O)NCC[C@H](O)CN3CCN(c4ccccc4OC)CC3)cc2c1 473247247 CHORKXOAHORPHG-NRFANRHFSA-N 464.566 2.555 0 1 JFAF O=C1COc2cc(Br)ccc2N1CCc1nc2ccc(S(=O)(=O)O)cc2[nH]1 587003923 YFAMUMLHHAEHIT-UHFFFAOYSA-N 452.286 2.540 0 1 JFAF CCc1ccc(OCCN[C@@H](C)Cc2cc3c(c(C(N)=O)c2)N(CCCO)CC3)c(OC)c1 653831325 PFIXDWMGJBBKLT-SFHVURJKSA-N 455.599 2.701 0 1 JFAF O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2[C@@H](c2cccc(Cl)n2)N1 963701769 ITHLAAIPLFBTRH-ONTIZHBOSA-N 451.910 2.856 0 1 JFAF Cc1nc2c(OCc3c(F)cccc3F)cccn2c1C(=O)N[C@@](C)(CO)c1cnn(C)c1 1772604563 GNOKMAMMXOUEQU-QHCPKHFHSA-N 455.465 2.871 0 1 JFAF CC=C(C)[C@H](O)[C@H](C)C=C(C)[C@H](O)[C@H](C)C=C(C)[C@H](O)[C@H](C)C=C(C)[C@H](O)[C@@H](O)C(=O)O 2356349412 FAFFKNVECSVFQT-VYOHQCIISA-N 454.604 2.589 0 1 JFAF CCCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](CO)Cc1ccccc1)[C@H](C)CC 2356449102 AMGKYMHWPUSUDA-UWIXBZKZSA-N 481.637 2.765 0 1 JFAF O=S(=O)(NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1CCN(c2ccc(F)cc2)CC1)c1ccccc1 2356545101 DSFMGTKQRYZMAQ-LGVFNWMJSA-N 472.630 2.637 0 1 JFAF COc1cc([C@@H]2Oc3cc(OCCO)c4c(c3C[C@@H]2O)CCc2cc(O)ccc2-4)c(O)c(OC)c1O 2356698549 BFUNUUWUEWDTCM-SIBVEZHUSA-N 496.512 2.994 0 1 JFAF CCOC(=O)[C@@]12CCC3=C1N(CCC3)C(=O)[C@H](CC(=O)NCc1ccc(OC)c(OC)c1)C2 203472349 NMZCFIPDTGLFAR-IQGLISFBSA-N 456.539 2.950 0 3 JFAF CCCn1c(=O)c2[nH]c(-c3cc(NC(=O)[C@H](C)c4ccccc4)nn3C)nc2n(CCC)c1=O 13559719 KRUNMPJEYMUFHP-OAHLLOKOSA-N 463.542 2.849 0 1 JFAF COc1cccc(-c2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2)c1 13800260 SDNGWSCTWDAUBE-QHCPKHFHSA-N 478.574 2.726 0 1 JFAF Cc1oc2nc1C(=O)NCc1nc(cs1)C(=O)N[C@H](C(C)C)c1nc(cs1)C(=O)N[C@@H]2C 14615669 CRISVSOALHAQCE-YMTOWFKASA-N 474.568 2.758 0 1 JFAF biogenic CNC(=O)[C@@H]1[C@H](O)[C@@]2(O)c3c(OC)cc(OC)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1 14687546 UUOCVXYUMKAOKK-CGACGQNGSA-N 491.540 2.708 0 1 JFAF CN1CCN(CCCOc2ccc(C[C@H](NC(=O)OCc3ccccc3)C(=O)O)cc2)CC1 22444162 ZVGNEAQCBGKTTQ-QHCPKHFHSA-N 455.555 2.625 0 1 JFAF Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)NC2CC2)c(C)c1 28952363 KLSWMLOBDUZIGN-NRFANRHFSA-N 490.526 2.605 0 1 JFAF COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NCCO)c4)c3n2)cc(OC)c1OC 36348694 ZGIIRYMLQQZMJY-UHFFFAOYSA-N 463.494 2.912 0 1 JFAF CN1CCC2(CCN(c3ccc(C(=O)NC[C@H](O)c4cccnc4)nn3)CC2)Oc2ccccc21 71317536 PFEGOQVRJUBECN-QFIPXVFZSA-N 474.565 2.593 0 1 JFAF C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@H]4[C@H]([C@H](O)C[C@]3(C)[C@H]1[C@@H]2CO)[C@@]1(C)CC[C@H](O)CC1=C[C@@H]4O 73158270 OAFXONFAEFUGLU-SRJNCZKHSA-N 462.627 2.628 0 1 JFAF CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1C(C)C 82236489 QFCBWOPMFNYVQB-ZEQRLZLVSA-N 480.609 2.876 0 1 JFAF CCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H]1C 95679966 JSWFHCQXYHYTBM-IUKKYPGJSA-N 489.613 2.794 0 1 JFAF CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)NC(C)C)C[C@@H](C)[C@@H](OC)CN(C)C2=O 95688308 ZZBQIECMHJMKGQ-LZJOCLMNSA-N 462.591 2.959 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Cc2ccncc2)Oc2ncc(C3=CCCC3)cc2C1=O 95699643 MBBPPKHTPMYNJO-IMWIBFENSA-N 478.593 2.965 0 1 JFAF NS(=O)(=O)Oc1ccc2c(c1)CN(C(=O)c1cccc(N3CCC(N4CCCCC4)CC3)c1)CC2 103301401 JSDPIQMFCLBAFA-UHFFFAOYSA-N 498.649 2.922 0 1 JFAF COc1ccccc1N1CCN([C@H](C)CCN2C(=O)[C@H]3Oc4ccccc4[C@@H]3N(C)C2=O)CC1 169293688 RTLICCGNCCEJIN-DKLXNKCPSA-N 464.566 2.992 0 1 JFAF COc1c2c(c(C)c3c1[C@@H](O)[C@H]1[C@](C)(C[C@@H](O)[C@]45O[C@](OC)(CC[C@]14C)OC5(C)C)O3)COC2=O 200206168 RWUXVAPZLXXYCR-KVFIAQGVSA-N 490.549 2.904 0 1 JFAF C[C@@H]1CN(CC(=O)N2CC(C)(C)c3cnc(Oc4ccccc4Cl)cc32)[C@@H](C(=O)N(C)C)CN1 219010622 GBNRFVHPAIRAIC-OXQOHEQNSA-N 486.016 2.902 0 1 JFAF CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cc5cn[nH]c5cc4[nH]3)cccc12 586937860 VATSSGVEKRHTOG-IBGZPJMESA-N 477.550 2.553 0 1 JFAF CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3c(O)ncnc3[nH]2)cc1 586949695 WZEXMNCUQPUZRH-UHFFFAOYSA-N 471.495 2.942 0 1 JFAF CCOc1ccccc1[C@](N)(c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)C(F)(F)F 587093642 WVUSSAGKWAGWKQ-FQEVSTJZSA-N 484.500 2.747 0 1 JFAF COc1ccc(C)cc1NCCCc1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 587229243 SPGVCQNWQHIOIQ-UHFFFAOYSA-N 451.571 2.675 0 1 JFAF CCN(C[C@@H]1NC(=O)[C@@H]2CCCC[C@@H]2N1)C(=O)c1nn(-c2ccccc2C(F)(F)F)c(C)cc1=O 618015180 XAMZVKSMJGDKGN-SYNHAJSKSA-N 491.514 2.626 0 1 JFAF CCc1nc2nc(C(F)(F)F)ccc2c(=O)n1Cc1cn(CC(=O)Nc2ccccc2)nn1 653851680 ZKWBAPIFHYTICQ-UHFFFAOYSA-N 457.416 2.651 0 1 JFAF COc1ccc(CN2CC3(C2)C(=O)N(Cc2ccccc2F)C(=O)[C@H]2C[C@@H](O)CN23)c2ccccc12 2356414759 PWQKDNOAKFONQA-HYBUGGRVSA-N 489.547 2.546 0 1 JFAF CC=C(C)C(=O)O[C@H](c1cc(OC)c2c(c1)OCO2)[C@H](C)OC(=O)[C@](C)(O)[C@@H](C)OC(C)=O 2356420699 KMSUZYPTBOBWED-WTKDAVDTSA-N 466.483 2.609 0 1 JFAF CC1=C[C@H](CNC(=O)CCC(=O)O)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(C2=CC=C[CH]N2)CC1 2356811269 ASCOTHTXMCAHJM-BDTNDASRSA-N 471.622 2.519 0 1 JFAF O=C(O)CC1(CC(=O)N[C@@H]2CO[C@@H]3[C@H](Nc4nccc(-c5cccs5)n4)CO[C@H]23)CCCC1 2356856121 RXHBUGNAVMVHKI-IMAQQZIHSA-N 472.567 2.693 0 1 JFAF COc1ccc(NC(=O)N[C@@H]2CO[C@@H]3[C@H](Nc4nccc(-c5cccs5)n4)CO[C@H]23)cc1 2356867785 WWCSKNCVRRQBTN-HNBVOPMISA-N 453.524 2.982 0 1 JFAF O=C(NCC(=O)N(c1ccc2c(c1)OCO2)[C@H](C(=O)NC1CCCC1)c1ccncc1)c1ccco1 6545857 WYZOOOZKCRZWBU-DEOSSOPVSA-N 490.516 2.966 0 3 JFAF CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCN1CCCC1=O)C(C)=O)CC(C)(C)O2 765365 JIVTZRMWQWBLHI-TZIWHRDSSA-N 459.587 2.651 0 1 JFAF O=C(NC[C@H](O)c1ccccc1)C1CCN(C(=O)Cn2c(=O)sc3ccc(Cl)cc32)CC1 13440658 AXEBQNVEEPLLRV-IBGZPJMESA-N 473.982 2.805 0 1 JFAF CNC(=S)NS(=O)(=O)c1cc(CCNC(=O)c2cc(Cl)ccc2OC)ccc1Cl 13558419 APCCHAMPXSXXDJ-UHFFFAOYSA-N 476.407 2.757 0 1 JFAF CN1C(=O)[C@@H]2C=C[C@H]([C@H](O)C(c3ccccc3)c3ccccc3)N(NC(=O)OC(C)(C)C)[C@H]2C1=O 34129970 ZTRBIAPRDKBALH-PRTQVNTJSA-N 477.561 2.843 0 1 JFAF CCn1c(C)c(-c2ccc(C[C@H](NC(=O)C3(CCOC)CCCC3)C(=O)O)cc2)c(=O)n(CC)c1=O 34313893 JOABXWLBYGYELJ-NRFANRHFSA-N 499.608 2.734 0 1 JFAF COc1ccc(CCNC(=O)C[C@H]2CCCCN2c2ccnc(-n3ccnc3)n2)cc1OC 35276435 PQRVHILYLCVPLT-LJQANCHMSA-N 450.543 2.787 0 1 JFAF CC(C)COC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)[C@@]1(C(C)C)CC[C@@H](N[C@@H]2CCOC[C@H]2F)C1 66098442 PYUPKKABUHNJMA-BXTUOXETSA-N 453.599 2.976 0 1 JFAF CC(=O)N1CCC2(CC1)C[C@@H](NC[C@@H]1CCCO1)c1cc(C(=O)NCCCN3CCCC3)ccc1O2 82182263 FYJQCECHHRHGGB-UKILVPOCSA-N 498.668 2.876 0 1 JFAF O=C(Nc1c2n(c(=O)n(Cc3ccsc3)c1=O)C[C@H](Cc1ccccc1)N2)c1ccncc1 82205437 AKVUSXXZMNITLD-IBGZPJMESA-N 459.531 2.804 0 1 JFAF Cc1ccnc(NS(=O)(=O)c2ccc(N3C(=O)c4c(F)c(F)c(F)c(F)c4C3=O)cc2)n1 84669007 ZXJIJAAKUBXVPM-UHFFFAOYSA-N 466.372 2.943 0 1 JFAF 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CC(C)O[C@@H]1Cn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)CN1C=O 1857634769 XKMKGCLMOXYRAM-OAQYLSRUSA-N 469.501 2.579 0 1 JFAF NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@]1(O)c2ccccc2-c2ncccc21 13641372 VUAPYCRJLHPJMB-NVQXNPDNSA-N 476.964 2.717 0 1 JFAF CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(OC)nc4)cc3)cc2n(C)c1=O 13678900 ZJIWYSVNLCZXDJ-UHFFFAOYSA-N 463.494 2.526 0 1 JFAF Cn1nnnc1C(/C=C/[C@H](O)C[C@H](O)CC(=O)O)=C1c2ccc(F)cc2-c2cc(F)ccc21 25986121 FKJZGUOTNGCEHQ-OYROCLPXSA-N 454.433 2.571 0 1 JFAF in-vitro CCOc1cc(N)c(Cl)cc1C(=O)NC[C@H]1CN(Cc2ccc(C(=O)OC)cc2)CCO1 27715020 OLLRLDTTWKPNEF-KRWDZBQOSA-N 461.946 2.738 0 1 JFAF COC(=O)[C@H](Cc1cn(Sc2ccccc2)c2ccccc12)NC(=O)[C@@H](N)CCCCN 29398786 NEDRMRCSPQKSHL-SFTDATJTSA-N 454.596 2.853 0 1 JFAF COc1cc(C(=O)C(=O)N2[C@H]3CCC[C@@H]2[C@H]2c4c(F)cccc4CCN2C3=O)cc(OC)c1OC 34799839 HVRRAMBFBJDLEB-FGSXEWAUSA-N 482.508 2.924 0 1 JFAF COc1ccc(NC(C)=O)cc1[C@H]1CN(c2nc(-c3ccncc3F)cc(=O)n2C)CCO1 38240423 WAFOICHCNNXFKA-OAQYLSRUSA-N 453.474 2.526 0 1 JFAF Cc1cc(C)cc(NC(=O)Cc2ccc(OC3(C(=O)N[C@@H](CO)C(=O)O)CCCC3)cc2)c1 40505183 BNUHSSUEEVUJRX-NRFANRHFSA-N 454.523 2.738 0 1 JFAF CO[C@H]1C[C@@H](C(=O)Nc2ccc(F)nc2)N(c2nc(Nc3cc(C4CC4)[nH]n3)c3cccn3n2)C1 68245657 ACLODPCFVODCAE-YJBOKZPZSA-N 477.504 2.840 0 1 JFAF COc1ccc(CNc2nc(N3CCC[C@@H](C(N)=O)C3)nc3cc(OC)c(OC)cc23)cc1 82126037 UAGXCJVUOVPVAY-MRXNPFEDSA-N 451.527 2.969 0 1 JFAF Cc1cccc2c1NC(=O)[C@H](CC(C)C)N([C@@H](CC(C)C)C(=O)NCCN1CCOCC1)C2=O 82235934 CAISPRJITREKTD-VXKWHMMOSA-N 472.630 2.667 0 1 JFAF CCCNC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)C1CC1)C[C@@H](C)[C@@H](OC)CN(C)C2=O 95679508 XUURLFLPAVFSEL-YVHKJVDXSA-N 474.602 2.961 0 1 JFAF COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)c1ccccc1)C[C@H](C)[C@H](OC)CN(C)C2=O 95687883 FEXKEGJTJVQMKV-AXHZCLLHSA-N 497.592 2.918 0 1 JFAF COCC(=O)N(C)C[C@@H]1Oc2cc(-c3ccc(C)cc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C 95715453 HHUWVPUKASKKRS-YDHSSHFGSA-N 490.622 2.535 0 1 JFAF COc1cccc2cc(C(=O)[C@@H]3C(=O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3cccnc3)oc12 100281397 LDMGACZDPDGLLT-FGZHOGPDSA-N 477.517 2.510 0 1 JFAF C[C@H]1O[C@@H](O[C@H](C)[C@]2(O)CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@H](O)[C@H]1O 2356368533 MAINMVKXEJVABX-WMCFEZDHSA-N 466.615 2.845 0 1 JFAF COc1cc(C=CC(=O)OCC(COC(=O)C=Cc2ccc(O)c(OC)c2)OC(C)=O)ccc1O 2356691375 HVZMOVKKIOLLAD-UHFFFAOYSA-N 486.473 2.860 0 1 JFAF COc1ccc([C@H](O)[C@@H](CC(=O)NCCCOC(C)C)C(=O)NCCCOC(C)C)cc1OC 4035651 KBGCYRBGCUIPCS-YKSBVNFPSA-N 482.618 2.606 0 3 JFAF CCOC(=O)[C@H]1[C@H]2COc3ccc(C)cc3[C@@H]2N2C(=O)CN(Cc3ccc(OC)cc3)C(=O)[C@@]12C 36389024 COKCBAZCMQDLDA-UODYQJQCSA-N 478.545 2.876 0 3 JFAF CCCCc1nn(CC(=O)OCC)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 1555167 OAFUQLPTEOVNTI-UHFFFAOYSA-N 461.526 2.846 0 1 JFAF COc1ccccc1N1CCN(C[C@H](O)CNC(=O)c2cccnc2Oc2ccccc2)CC1 40938905 UPWYSGZTXQQKQO-HXUWFJFHSA-N 462.550 2.795 0 1 JFAF COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)C1CCCC1)C[C@H](C)[C@@H](OC)CN(C)C2=O 95690572 ODEBYALMHVNZLV-BSRJHKFKSA-N 489.613 2.794 0 1 JFAF CCCNC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)CC)cc2OC[C@H]1C 95690855 WYILBQVQDSLHTR-LZJOCLMNSA-N 462.591 2.961 0 1 JFAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(N(C)C)c2O[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2 95835248 DFCREXDAKHJSKD-QQMNAOGKSA-N 498.580 2.865 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CCCCC2)Oc2ccc(NS(C)(=O)=O)cc2C1=O 95849482 LTNHNOIOHRFJQX-STSQHVNTSA-N 481.659 2.790 0 1 JFAF CC(=O)N1[C@@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NCc1ccccc1Cl 95880120 AGHDJXZCBZTREY-KZKYLIHBSA-N 491.975 2.995 0 1 JFAF COc1ccc(C2=Nc3c(C(C)(C)C)nn(CCO)c3C(=O)NC2)cc1-c1cnc(N(C)C)nc1 96922847 GLTRPLIVNQNBHH-UHFFFAOYSA-N 477.569 2.569 0 1 JFAF CC(C)c1nc(C(N)=O)c(Nc2ccc(N3CCN(C)CC3)cc2)nc1NC1CCOCC1 113477095 MNNPPIPLWRXJDO-UHFFFAOYSA-N 453.591 2.785 0 1 JFAF CCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)CNC(=O)OC(C)(C)C)n1 114387148 OUTWGVOHQCVNCV-INIZCTEOSA-N 484.600 2.845 0 1 JFAF NS(=O)(=O)c1cc(OCc2ccccn2)ccc1NS(=O)(=O)CCc1ccc(Cl)cc1 144078264 VMWSNBVSSUDCBY-UHFFFAOYSA-N 481.983 2.946 0 1 JFAF Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N[C@@H](CO)[C@@H](O)c3ccccc3)cc2F)cn1 212166132 YAXUVVIYRFRMOZ-DHLKQENFSA-N 494.548 2.905 0 1 JFAF COc1cc2nc([C@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c2cc1C 586936860 OJWKEPFOPJRFDT-HNNXBMFYSA-N 471.988 2.988 0 1 JFAF CNS(=O)(=O)N1CCC(c2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)CC1 586954213 DBVVPCDQJQRXNW-UHFFFAOYSA-N 457.272 2.868 0 1 JFAF CNCCNC(=O)c1cc([C@H](C)Nc2cccc(F)c2)c2nc(N3CCOCC3)cnc2c1 1857752929 MUSGURQXGKSPBK-INIZCTEOSA-N 452.534 2.728 0 1 JFAF COc1cc([C@@H]2Oc3c(OC)cc(C=CC(=O)O)cc3[C@@H]2COS(=O)(=O)O)ccc1O 2356342006 DDGLFRJITJFPDK-LIRRHRJNSA-N 452.437 2.544 0 1 JFAF CC(=O)O[C@H]1[C@H]2C(C)=CC[C@@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)CCC(C)=C[C@@H]2OC(=O)[C@@H](C)[C@@]21O 2356489206 NQDFQEWZRXRFKA-GQZJBVMQSA-N 492.565 2.787 0 1 JFAF CC(=O)O[C@@H]1CC[C@](C)(OC(C)=O)[C@H]2O[C@@H](C[C@]1(C)O)[C@@H]1[C@@H]2[C@H](C(C)C)[C@@H](O)C[C@]1(C)OC(C)=O 2356577399 CMFFEVGUTXFGMQ-IPZCWDIPSA-N 498.613 2.533 0 1 JFAF CCOC(=O)c1cccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H]2OC[C@H]3n2nnnc2Sc2ccccc2)c1 2356809601 ARMAHQUDYAYCBL-YSTOQKLRSA-N 497.533 2.957 0 1 JFAF CC=C(CCO)C(=O)OC(C)(C)[C@]1(CC2=CN[C@H](N)C=C2)Cc2cc3ccc(=O)oc3cc2O1 2356843418 NLKPIDSSTZRHQG-NVQXNPDNSA-N 466.534 2.835 0 1 JFAF COC(=O)c1ccccc1NC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Nc1nccc(C(C)(C)C)n1 2356843562 NNEBMWCKKUYDDL-PSBWJHGTSA-N 456.499 2.756 0 1 JFAF COc1cccc(CNC(=O)[C@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)c2cnccn2)c1OC 790914 WISLYVMKALIBEW-IFMALSPDSA-N 482.581 2.990 0 1 JFAF CC[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnc(C)s3)CS[C@@H]12)c1ccccc1 19626374 KUFARVJVCDJSND-CLCXKQKWSA-N 490.632 2.871 0 1 JFAF CN1CCN(CCc2ccc(NC(=O)c3cc(-c4ccc5c(c4)OCO5)c[nH]c3=O)cc2)CC1 22935270 JNAZGEGXKHNDBG-UHFFFAOYSA-N 460.534 2.813 0 1 JFAF in-vivo COc1ccc(-c2ccnc(N[C@@H]3CO[C@@H]4[C@@H](NC(=O)Cc5cccs5)CO[C@@H]34)n2)cc1 25434302 JGPVMEASQNUKJE-PSBKLILYSA-N 452.536 2.519 0 1 JFAF biogenic Clc1ccc(N2CCN(c3nc(NCc4ccccc4)nc(N4CCNCC4)n3)CC2)cc1 28001423 HPDLASIXYTZYGG-UHFFFAOYSA-N 465.005 2.873 0 1 JFAF Cc1c(C(=O)NCCCN2CCOCC2)sc2ncn(Cc3ccccc3Cl)c(=O)c12 34848011 GXRAUAUNOKHUAC-UHFFFAOYSA-N 460.987 2.920 0 1 JFAF CC(C)C[C@H](C(=O)NC[C@H]1CCCO1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 35806360 XICLZARINLFOAF-YNSGVOSJSA-N 452.555 2.913 0 1 JFAF biogenic Cc1ccc(Nc2nc3cc(C(=O)N[C@@H](C)C(N)=O)ccc3n2CCCN2CCOCC2)cc1C 82191715 SCESXDGIZIUNQW-IBGZPJMESA-N 478.597 2.723 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(C(=O)NC(C)C)C[C@@H]1C 95679587 ZGRPFHAQFUGOCY-PNLZDCPESA-N 474.602 2.959 0 1 JFAF C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)NC(C)C)[C@@H](C)CN([C@H](C)CO)S2(=O)=O 95717000 BIZYJLXTKQWSPK-USMVIVTJSA-N 453.605 2.538 0 1 JFAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1nccs1)CC31CN(C(=O)C2CCOCC2)C1 95793804 OGFCZFRUNBHWHU-FQEVSTJZSA-N 482.606 2.689 0 1 JFAF COc1ccc(NC(=O)N2CC(=O)N3[C@H](CO)[C@@H](c4ccc(Br)cc4)[C@H]3C2)cc1 95797279 MDIYKUMEFYKWKI-GGPKGHCWSA-N 460.328 2.661 0 1 JFAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(C)[C@@H](C(=O)N2CCC(Cc3ccccc3)CC2)[C@@H]1CO 95881631 NDQSGMPNQQNYJD-AZYLRDGSSA-N 461.606 2.956 0 1 JFAF CN1C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@H]2O[C@@H](CC(=O)NC3CCCC3)CC[C@@H]21 95888378 RDWMYXDJDPTFHZ-JCTONOIOSA-N 499.608 2.881 0 1 JFAF CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCc3ccccc3)O[C@@H]1CO2 95888975 YTFHTDOWQQCAMT-KJXAQDMKSA-N 451.523 2.732 0 1 JFAF CS(=O)(=O)c1ccc(CN2C(=O)NC3(C[C@@H]4CC[C@@H](C3)N4Cc3ccc(F)c(F)c3)C2=O)cc1 101902562 WVSLKXLLNUFKAW-ROUUACIJSA-N 489.544 2.986 0 1 JFAF CO[C@]12C[C@@H]3[C@H]([C@@H](C)C1=CC(=O)O2)[C@@H](O)[C@@H](OC(C)=O)[C@@H]1[C@@](C)(COC(C)=O)CCC[C@]13C 103884274 HDDNZVWBRRAOGK-MDJWLTIDSA-N 464.555 2.767 0 1 JFAF C[C@H](CO)[C@H](C)CC[C@@H](C)[C@H]1[C@@H](O)[C@@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 255232734 MFAGYYNGXJIORY-RBOCSSOSSA-N 482.702 2.714 0 1 JFAF COc1ccccc1CC(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 299877130 GTPYXGHEULQFKF-VXNXHJTFSA-N 485.625 2.541 0 1 JFAF CC(=O)c1cn(CC(=O)N2[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@]3(CO)C[C@@H]23)c2ncccc12 473164887 DFBFUCZIEMDLQC-WZOHSFFVSA-N 498.942 2.700 0 1 JFAF CC(C)(C)OC(=O)Nc1nnc(Cc2nc3cc(I)cnc3[nH]2)s1 587023822 JLEDHDCMWZZSQL-UHFFFAOYSA-N 458.285 3.352 0 1 JFAF Cn1cc(S(=O)(=O)N2CCC[C@@H](C(=O)n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)C2)cn1 587661290 NFTJGDOORFGNHL-QGZVFWFLSA-N 495.536 2.677 0 1 JFAF Nc1ncc(-c2cc(N3CC(N4CCCC4)C3)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F 653754918 OCVPSGGOQNMJPE-UHFFFAOYSA-N 467.471 2.852 0 1 JFAF CCOC(=O)[C@@]1(c2nccn2C)c2cc(OC)c(OC)cc2CCN1C(=O)c1ccccc1N 963159986 UOYMWJMLBPZJQY-VWLOTQADSA-N 464.522 2.525 0 1 JFAF CCc1cc(O)c(F)cc1-c1cc(NS(=O)(=O)CCN2CCN(C)CC2)c2c[nH]nc2c1 1857588966 NZYORBJRMHZJSJ-UHFFFAOYSA-N 461.563 2.626 0 1 JFAF C[C@@H](NC(=O)c1cc(-c2ccccc2)nn1C)c1ccc(S(=O)(=O)CC(=O)OCCF)cc1 1857613111 WQOPXWLNAWKBFE-MRXNPFEDSA-N 473.526 2.865 0 1 JFAF CC[C@H](C)[C@@H](C(=O)N1CC[C@@H]2Oc3ccc(cc3)C=CNC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H]21)N(C)C 1857628773 SUFYJRIKGVPYQN-SYSGCYCXSA-N 484.641 2.643 0 1 JFAF CCNC[C@](O)(CCCCC[C@@H]1CC[C@H]([C@@H]2CC[C@H](O)[C@@H](C)N2)C[C@@H]1CNC)CC(=O)O 2356290761 BCMHWLFTQFECLC-RIZCRCOJSA-N 455.684 2.506 0 1 JFAF COC(=O)C[C@@H]1[C@]2(C)C3=C(C)[C@H](C4=CCOC4=O)C[C@@H]3O[C@@H]2[C@H](O)[C@H]2C(C)=CCC(=O)[C@@]21C 2356408609 KUJCQZFHYBVFJM-LTFXNHLSSA-N 456.535 2.675 0 1 JFAF CC(=O)O[C@@H]1C=C(C(=O)O)C[C@H](OC(=O)Cc2ccccc2)[C@@H]1OC(=O)Cc1ccccc1 2356436352 JHTABOCXBXYJMQ-ZFGGDYGUSA-N 452.459 2.642 0 1 JFAF C=CC(C)=CC[C@@H]1[C@]2(C)C[C@H](O)CC(C)(C)[C@@H]2C[C@H](O)[C@@]1(O)CSC[C@H](NC(C)=O)C(=O)O 2356800172 PTRRHQHGAOYEKT-CATQMZNFSA-N 483.671 2.747 0 1 JFAF CCOC(=O)c1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc(Br)s2)c1 201462806 ZDRNDLBXLCHNIY-UHFFFAOYSA-N 461.359 2.947 0 3 JFAF CN(C)CCNC(=O)C[C@@H]1c2nc(Nc3cccnc3)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO 3841643 NZBJXCLUNOIHPQ-IGDHQNPBSA-N 487.670 2.765 0 1 JFAF biogenic COC(=O)C[C@@H](NC(=O)OCc1ccccc1)[C@H](C(=O)OCc1ccccc1)C1(C)OCCO1 5835525 SIYJQKOVDXWZSG-IFMALSPDSA-N 471.506 2.967 0 1 JFAF Cc1c(C(=O)NC2CCCCC2)c(C)n2cnn(CC(=O)NCCCN3C[C@@H](C)C[C@@H](C)C3)c(=O)c12 20388310 NXWPRWIJLKARDF-KDURUIRLSA-N 498.672 2.660 0 1 JFAF CC[C@H]1CCCCN1CCNC(=O)c1ccc2c(=O)n(Cc3ccccc3OC)c(=O)[nH]c2c1 28640172 XPYGUHBVZOVKHZ-FQEVSTJZSA-N 464.566 2.741 0 1 JFAF COc1ccccc1N1CCN(CCCN2C(=O)N[C@@H]3c4ccccc4S[C@@H]3C2=O)CC1 40980328 DPQUATRKCICZPZ-YADHBBJMSA-N 452.580 2.975 0 1 JFAF CN(CCCNC(=O)c1cnc2ccccc2c1N)CCCNC(=O)c1cnc2ccccc2c1N 66251351 ANEKZRJCJSAVHY-UHFFFAOYSA-N 485.592 2.819 0 1 JFAF CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1Cc1ccccc1 82235497 DRQZWDWXDADGHN-DQEYMECFSA-N 492.620 2.699 0 1 JFAF CC(C)NS(=O)(=O)N1CCN(/C(C=N)=C(\OC2CCCC2)C(=O)Nc2cccc(Cl)c2)CC1 84671059 XDKMKJOUIWRASO-VEDFYNFPSA-N 498.049 2.959 0 1 JFAF COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccccn1)C[C@@H](C)[C@H](OC)CN(C)C2=O 95680844 AEHDRULHYLOHNK-KHCICDEESA-N 484.597 2.673 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccncc2)Oc2ccc(NC(=O)C3CC3)cc2CC1=O 95852280 TULYPDHKYFINOR-WYEJZRMESA-N 480.609 2.711 0 1 JFAF COc1cccc(NC(=O)N2CC(=O)N3[C@H](C2)[C@H](c2ccc(Br)cc2)[C@@H]3CO)c1 95866702 LVSZIZSXMFDXKS-HBFSDRIKSA-N 460.328 2.661 0 1 JFAF CNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4ccc(F)cc4)cc3C(=O)N2C)O1 95888721 XSYZRIRFQCAOIM-YFVAEKQCSA-N 470.501 2.986 0 1 JFAF CC(C)(O)[C@@H]1CC(=O)[C@@]2(C)[C@H](CC[C@@]3(C)[C@@H](c4ccoc4)OC(=O)[C@@H]4O[C@]432)[C@@]1(C)[C@H](O)CC(=O)O 104366100 OZOFRBKHLATMMU-OCLALVFPSA-N 490.549 2.640 0 1 JFAF in-man CC(C)(C)OC(=O)N[C@@H]1CCCC[C@@H]1NC(=O)C(=O)N[C@@H]1CCCC[C@H]1NC(=O)OC(C)(C)C 105527313 OCFUGYBSBVHKRH-XMTFNYHQSA-N 482.622 2.891 0 1 JFAF CCc1nn2c(C)cc(C)nc2c1Cc1ccc(OCC2CCN(C(=O)[C@H]3NCC[C@H]3O)CC2)cc1 144204143 OWWFLJIGZBQIJT-FTJBHMTQSA-N 491.636 2.840 0 1 JFAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(-c4ccc(C(=O)N5CCC(F)(F)C5)s4)nc23)N1 205015325 HGJZKQPSRBIOMH-AUWJEWJLSA-N 499.503 2.694 0 1 JFAF O=C(O)[C@@H]1CCCC[C@@H]1C(=O)N1CCc2ccccc2[C@@H]1CN1C(=O)c2ccccc2S1(=O)=O 299848425 PDWDRSUYBVVZJC-ZVDOUQERSA-N 482.558 2.848 0 1 JFAF CCOC(=O)[C@H]1[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H](C[C@@]13CC(=O)c1cc(C)cc(N)c1O3)N2C 587402095 XTVQGCNSLBSXRU-NYOIPOOOSA-N 473.570 2.784 0 1 JFAF COC(=O)[C@]1(CC(=O)c2cnn(C)c2C)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963180005 FQNAYIFHHOERPF-DNVCBOLYSA-N 473.835 2.641 0 1 JFAF Cn1cc(NC(=O)c2cccc(-c3ccnc(NCC4CC4)c3)n2)c(C(=O)Nc2cncnc2)n1 1857597410 KKLQVBKTFJXCAV-UHFFFAOYSA-N 469.509 2.994 0 1 JFAF O=S(=O)(N1CC[C@@]23C1=CC=C[C@@H]2N(S(=O)(=O)C(F)(F)F)c1ccccc13)C(F)(F)F 206037853 XRMRSPZGDUYDQJ-UONOGXRCSA-N 474.404 2.972 0 3 JFAF O=C(NCc1ccccc1Cl)[C@H]1CCCN1S(=O)(=O)c1ccc(-c2ccc(=O)[nH]n2)s1 20576961 BZHBMSBDTQEFLG-MRXNPFEDSA-N 478.983 2.621 0 1 JFAF CC(C)(O)CC[C@H](C[C@H](O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cnc2ccccc2n1)C(N)=O 26273601 OWGNQDUVAHTJBE-FHZYATBESA-N 482.556 2.514 0 1 JFAF COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC(C)=O)[C@@H]3COC(=O)[C@H]32)OCO4)cc(OC)c1OC(C)=O 26726388 MSQBQZGJGPJCMT-HKDUHGGJSA-N 484.457 2.897 0 1 JFAF O=C1NC(=O)C(c2cnc3cccnn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCCCC1)CC2 28132965 QSEIHYMIZCHHFE-UHFFFAOYSA-N 495.543 2.673 0 1 JFAF C[C@]1(CO)[C@@H](O)CC[C@@]2(C)[C@H]1C[C@H](O)[C@@]1(C)Oc3cc(-c4ccc(Cl)nc4)oc(=O)c3C(=O)[C@@H]12 28760322 RKEUSQXKXASQAN-SSIAJZGLSA-N 489.952 2.846 0 1 JFAF NC(=O)[C@H](CCNC(c1ccccc1)(c1ccccc1)c1ccccc1)Cn1ccc(=O)[nH]c1=O 71316899 RJBVEDXCHUCDFX-OAQYLSRUSA-N 468.557 2.610 0 1 JFAF O=C(Cn1nc(-c2ccccc2)c2c3c(c(=O)[nH]c21)CN(C(=O)C1CCC1)CC3)NCc1ccco1 82201389 QBJGUZCMJFOUJH-UHFFFAOYSA-N 485.544 2.986 0 1 JFAF CCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3cc(C)on3)cc2OC[C@H]1C 95690374 ILZDYFIBDLQWDD-MCFFVMPBSA-N 486.569 2.978 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCC2)Oc2cc(-c3ccncc3)ccc2S1(=O)=O 95701657 GTMJVRUIDSTABA-IEGUWTFLSA-N 487.622 2.776 0 1 JFAF COc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)C(C)=O)[C@@H](C)CN([C@H](C)CO)S2(=O)=O 95729268 MAZCVCOHEDBGAE-MFEFFIJZSA-N 476.595 2.609 0 1 JFAF O=C(Cc1ccccc1)N1CC2(C1)[C@@H](c1ccccc1)[C@@H](CO)N2S(=O)(=O)Cc1ccccc1 95794758 YARRORVCEIFVGQ-RSXGOPAZSA-N 476.598 2.800 0 1 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc4c(c3)OCO4)ccc2O[C@@H]1CN(C)C 95859976 UMGWAKLEIJOCML-CKNGIIGNSA-N 484.553 2.841 0 1 JFAF COc1cccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(S(=O)(=O)c5cn(C)cn5)C[C@H]34)cc2)c1 95874748 BOMTVDPHMHLCLA-DGWZTRNLSA-N 496.633 2.709 0 1 JFAF O=C(NCc1cccc(F)c1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@@H]1N2CC1CC1 95881829 BFDAKIJRIQBPOO-BPHNFWMXSA-N 488.563 2.739 0 1 JFAF COc1ccccc1N1CCN([C@@H](C)CCN2C(=O)[C@H]3Oc4ccccc4[C@@H]3N(C)C2=O)CC1 169293687 RTLICCGNCCEJIN-NWVWQQAFSA-N 464.566 2.992 0 1 JFAF NC1=N[C@@](c2cc(NC(=O)c3ncc(Br)cn3)ccc2F)(C(F)F)[C@H]2C[C@H]2O1 225698054 TXJMDSYOOFMAPA-GSDQYQHOSA-N 456.222 2.824 0 1 JFAF CC1(C)OC[C@]2([C@H](O)CC(=O)O)[C@@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321 238777688 SZSLZBYOLTYIOE-RZUFXSGTSA-N 488.533 2.658 0 1 JFAF COc1cc([C@@H]2Oc3cc([C@@H]4Oc5ccc(O)cc5C(=O)[C@H]4O)ccc3O[C@H]2CO)ccc1O 254120085 PSPOSONEJDOYQY-VHXCZSFDSA-N 466.442 2.657 0 1 JFAF CCOC(=O)c1nn(C)c2c1CCC[C@]21c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963156275 ZKIUCLGCCCMGOU-JLCFBVMHSA-N 476.555 2.880 0 1 JFAF CC[C@@H](NC(=O)N1CCOCC1)C(=O)N1CCC[C@H]1C(=O)Nc1nc(-c2ccccc2)cs1 1772598310 DTIAREARXNWKKF-MJGOQNOKSA-N 471.583 2.560 0 1 JFAF Cc1nc2ccccc2c(=O)n1CC(=O)Nc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1 1772615571 MDVKCBDEVDFHHM-UHFFFAOYSA-N 497.577 2.664 0 1 JFAF O=CN1Cc2cccc3c(C4=C(c5cnc6ccccn56)C(=O)NC4=O)cn(c23)C[C@H]1N1CCCCC1 1857628884 XJWPNLTZVLHZAW-QHCPKHFHSA-N 494.555 2.640 0 1 JFAF CCOC(=O)c1ccc([C@H]2CCN(CCn3c(O)nc4ccccc4c3=O)C[C@H]2C(=O)OCC)cc1 1857644746 XHCRFTMDFBOFDU-IFMALSPDSA-N 493.560 2.948 0 1 JFAF COc1ccc(NC(=O)c2cc([C@H]3CCCCN3S(=O)(=O)c3cn(C)cn3)on2)c(C)c1 61926296 LWVBQSWNRAPRBM-GOSISDBHSA-N 459.528 2.893 0 3 JFAF COc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 4045465 GWBYYRLYDOTEJC-OUOWLKGYSA-N 450.539 2.590 0 1 JFAF CC(C)C[C@H](NC(=O)[C@@H](C(C)C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O)C(=O)O 15957240 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COC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Nc4c(C)noc4C)cc3C(=O)N2C)O1 95892469 HIEAFXDTUBCSBH-AYBZRNKSSA-N 472.498 2.879 0 1 JFAF CO[C@H](CN(C)C(=O)c1ccccc1F)[C@@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccccc1 95899000 CZAUCXDPQANXEN-NPPFBWRTSA-N 466.575 2.621 0 1 JFAF CCNC(=O)Nc1nc2cc(-c3cnc([C@]4(O)CCOC[C@H]4O)nc3)cc(-c3ccccn3)c2s1 144705592 ATYNSBMLNCXTPH-DVECYGJZSA-N 492.561 2.926 0 1 JFAF CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)C(C)(C)CO3)cc1 206065584 MRFABCGHEGOVCY-WDVFSZROSA-N 462.970 2.678 0 1 JFAF CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3ccc(C(=N)N)cc3[nH]2)cc1 586933419 OTBXAIPGRPLQQF-UHFFFAOYSA-N 476.518 2.591 0 1 JFAF O=C(CNC(=O)OCc1ccccc1)NCc1nc2c(Cl)c(Br)cnc2[nH]1 587227270 KCHIURUOTICHAE-UHFFFAOYSA-N 452.696 2.916 0 1 JFAF CCN1CCN(c2nc3ccc(C)cn3c(=O)c2[C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)CC1 587438029 LEVPAWFTEKYKKL-KOSHJBKYSA-N 460.534 2.642 0 1 JFAF N=C(N)c1ccc(C[C@@]2(C(=O)O)N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)cc1 963188954 UQWUAQDVPHEAEK-HNAYVOBHSA-N 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COc1ccc([C@@H]2CN3C(=O)CN(CCN4CCOCC4)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1 26788117 OIDDFIHGBMTRCJ-RBISFHTESA-N 488.588 2.540 0 1 JFAF biogenic CC(C)c1csc(CCc2ccn3c(=O)c(/C=C/C(=O)O)c(N4CC[C@@H](O)C4)nc3c2)n1 27527049 LERCYFHMEQLWJJ-MQDFFIGUSA-N 454.552 2.728 0 1 JFAF COc1ccc2c(c1)CO[P@](=O)(OC[C@H]1C[C@@H](F)[C@@H](n3cnc4c(N)ncnc43)O1)O2 29395115 FZNHHDUYEVPCCQ-FIHVLSHOSA-N 451.351 2.777 0 1 JFAF NS(=O)(=O)c1ccc(CN2CCCN(CC[C@](O)(c3ccccc3)c3cccc(O)c3)CC2)cc1 36159572 YJDWKZUPERRHIJ-MHZLTWQESA-N 495.645 2.874 0 1 JFAF O=C(NCCN1CCN(c2cccc(Cl)c2)CC1)[C@@H]1CCC(=O)N1C(=O)C1CCCCC1 40917833 DHWGXIFYFBTBDJ-NRFANRHFSA-N 461.006 2.676 0 1 JFAF in-vitro CC(C)CN1C(=O)CN(Cc2ccc(-c3ccc(F)c(CN4CCS(=O)(=O)CC4)n3)cc2)C1=O 72122926 PMIWSDZTIDLVNX-UHFFFAOYSA-N 488.585 2.538 0 1 JFAF CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1C(C)C 82165686 KMURXQRKYGHZIH-RPWUZVMVSA-N 486.657 2.976 0 1 JFAF CCCCO[C@@H]1C[C@@H](C(=O)NCCOc2ccccc2)N(C(=O)CNC(=O)OCc2ccccc2)C1 82199340 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COc1ccc2c(c1OC)[C@H](c1cccc(OCC(N)=O)c1)N(C(=O)c1ccccc1N)CC2 963151635 XNOZSYGPXMFLMI-DEOSSOPVSA-N 461.518 2.938 0 1 JFAF O=C1[C@@H]2Cc3nc[nH]c3[C@](c3ccc(C4OCCO4)s3)(C3CCCC3)N2C(=O)[C@@H]2CCCN12 963216579 DVEYETKQONWQHB-WOGXIUBCSA-N 468.579 2.708 0 1 JFAF COc1ccc([C@H](NC(=O)c2ccc3cnc(N[C@H]4C[C@@H](O)C4)nc3c2)c2cnn(C)c2)cc1F 1772602246 QZDHHOYJWQEBGR-YYDVJCTNSA-N 476.512 2.966 0 1 JFAF COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)[C@H]3CCOC3)c2=O)c1F 1857629658 AKJRAWSLZWXWHZ-YWZLYKJASA-N 489.494 2.823 0 1 JFAF O=C(O)CCCCCCCC=CCC=CCCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356330002 NXAZUISXFULFFN-NZURDFQBSA-N 458.592 2.681 0 1 JFAF CO[C@@H]1[C@H](OC(=O)C=CC=CC=CC=CC(=O)O)CC[C@]2(O)CO[C@](C)([C@H](O)CC=C(C)C)[C@H]12 2356509114 CTJMHUNIVHCSLW-NYMNRLHCSA-N 476.566 2.870 0 1 JFAF O=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cnc2ccccc2c1 3827886 FGJKSKYLEOZELA-OFNKIYASSA-N 466.582 2.885 0 1 JFAF C[C@@H](NC(=O)c1cnn(-c2ccc(Cl)cc2)c1N)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 29548180 LUCTYKHJGDORMS-MCMMXHMISA-N 487.898 2.684 0 1 JFAF COc1cc(C(c2cc(OC)c(OC)c(OC)c2)N2C(=O)CC[C@@H]2C(=O)O)cc(OC)c1OC 31897466 ROGSCYHMBANZDZ-OAHLLOKOSA-N 475.494 2.903 0 1 JFAF OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3cnc(-c4cccs4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O 66078825 PVMGWXZGRHEODP-FTWQHDNSSA-N 453.969 2.631 0 1 JFAF Cc1ccc(-c2nc(C(=O)N[C@H](Cc3ccccc3)C(=O)N[C@@H]3CCCCNC3=O)co2)cc1 82068967 RWTYAFMKSMMCOS-NHCUHLMSSA-N 460.534 2.776 0 1 JFAF CCNc1nc(N2CCN(C(=O)Cc3cc(OC)ccc3OC)CC2)nc2cc(OC)c(OC)cc12 82118294 DPONLZRHYOYYJC-UHFFFAOYSA-N 495.580 2.987 0 1 JFAF O=C(NC1CCCC1)N1CC2(C1)[C@@H](c1ccccc1)[C@@H](CO)N2S(=O)(=O)Cc1ccccc1 95668784 JJOWJEKAENQACN-PKTZIBPZSA-N 469.607 2.683 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C(=O)c2ccccn2)C[C@H]1C 95687344 XKEPQCSPPKHKDG-SEPYTNNBSA-N 468.554 2.686 0 1 JFAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(C)=O)CC31CCN(S(=O)(=O)c2ccccc2)CC1 95796546 RUACUVRYDBSGID-QFIPXVFZSA-N 483.590 2.795 0 1 JFAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(N(C)C)c2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2 95845813 DFCREXDAKHJSKD-HKARXFIJSA-N 498.580 2.865 0 1 JFAF COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccncc1)C[C@H](C)[C@@H](OC)CN(C)C2=O 95868341 MPHSNZGGXIVNOW-JXQFQVJHSA-N 484.597 2.673 0 1 JFAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)Nc3cn(C)nc3C)O[C@H]1CO2 95892162 QAPZUJBKNAIZNQ-ZNLUXHQJSA-N 483.569 2.877 0 1 JFAF CNS(=O)(=O)Nc1cccc(Cc2c(C)c3cc(F)c(OC(=O)N(C)C)cc3oc2=O)c1 103251035 OSMXIWIVFANEIY-UHFFFAOYSA-N 463.487 2.768 0 1 JFAF Cn1ncc2ccc(-c3cc(C(N)=O)c4[nH]c5cc(C(=O)N6CCOCC6)ccc5c4n3)cc21 113205394 PFCUSDBLLGKZBN-UHFFFAOYSA-N 454.490 2.841 0 1 JFAF CC1CCN(C(=O)[C@H](CCn2ccnc2C#N)NS(=O)(=O)c2cc(Cl)c(N)c(Cl)c2)CC1 115088498 OEQVZEWITHEYQJ-KRWDZBQOSA-N 499.424 2.639 0 1 JFAF Cc1nc([C@](C)(NC(=O)c2cc(OCC(F)(F)F)c(C3CC3)cn2)C(=O)N2CC(F)(F)C2)no1 146435468 SBCISZGBNBETCE-SFHVURJKSA-N 489.401 2.714 0 1 JFAF COC(=O)N1CCC(N(C[C@@H](O)Cn2c3ccccc3c3ccccc32)S(C)(=O)=O)CC1 148607382 FVQLHNWEFLDTNB-SFHVURJKSA-N 459.568 2.648 0 1 JFAF C[C@@]1(Cc2nnc([C@H](c3nc4ccc(-c5ccccc5)cc4s3)S(C)(=O)=O)o2)NC(=O)NC1=O 149480689 NENGVIVEEOLDAA-VGSWGCGISA-N 497.558 2.621 0 1 JFAF Cc1nnc([C@@H]2CCCN(S(=O)(=O)C[C@H]3CC[C@H](N(C)c4ncnc5[nH]ccc45)CC3)C2)o1 169700309 FLSRHWGRIBBYJR-KURKYZTESA-N 473.603 2.854 0 1 JFAF O=C1C2=NCCC3(C=C(Br)C(O)C(Br)=C3)[C@H]2C2=NCCc3c[nH]c1c32 169723190 QXUXAEXUXBGJFY-KIAYWQFFSA-N 465.145 2.936 0 1 JFAF C[C@@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2c(Br)cnc(Br)c2[nH]1 586957972 GIGIHZJEVHUODB-CQSZACIVSA-N 476.150 2.952 0 1 JFAF COC(=O)C1=NN(c2cccc(Cl)c2)C(=O)C[C@]12N[C@@H](C(=O)O)Cc1c2cnc2ccccc12 963225405 DGWYQVDYNHIEKW-NTKDMRAZSA-N 478.892 2.648 0 1 JFAF CNc1cc(Cl)ncc1[C@H]1N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21 963666103 JKLBVBAPXRCDDA-FUDKSRODSA-N 480.952 2.898 0 1 JFAF N[C@@H](CCO)C(=O)NC[C@H]1CCc2c(sc3ncnc(Nc4ccc5nc(O)sc5c4)c23)C1 1772630222 GQNKGUTZKDXROO-FZMZJTMJSA-N 484.607 2.681 0 1 JFAF CCCNC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)NCc3ccco3)[C@H](O)CC[C@@H]2[C@@]1(C)CO 2356314139 JURATYQCDVFJTQ-WLZGJCBXSA-N 450.576 2.977 0 1 JFAF O=C(O)C[C@H]1CCN(C(=O)c2cccs2)C[C@@H]1CCN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 2356314573 VYZNWXYIRKOUNZ-ZRNYENFQSA-N 469.607 2.972 0 1 JFAF C[C@H](C(=O)N1CCOCC1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)COc3ccccc3)[C@H](C)[C@@H]2[C@H]1O 2356409697 QADCHQVAOIJEPH-ONQSMVHSSA-N 472.626 2.868 0 1 JFAF CC(C)CCNC(=O)[C@@H](c1ccco1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21 4410734 ZREDUMIGCIMKFT-FDDCHVKYSA-N 453.543 2.936 0 3 JFAF CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(C)cc1)N[C@]21CCCN(Cc2ccc(OC)cc2)C1=O 61921230 MJMVVKLZYYSPRU-DVAKJLRASA-N 461.562 2.830 0 3 JFAF COC(=O)[C@]12CCCCC=C1N(Cc1ccc(OC)cc1)C(=O)[C@@H]2CC(=O)N1CCOCC1 203456071 HOOSHQAKAGSYBU-CPJSRVTESA-N 456.539 2.520 0 3 JFAF CC[C@@H](C)[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(C)C 755990 FKKHGGOMEVZWQT-YFXJRYMSSA-N 472.630 2.585 0 1 JFAF CC(C)C[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)Nc2ccc(F)cc2F)CN1C(=O)CC(C)(C)C)C(N)=O 3839076 DSMGILTYYJJWTG-SNRMKQJTSA-N 495.571 2.508 0 1 JFAF biogenic COc1cc(Br)c([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCO)cc1OC 4039811 YDQFCNAQLAJHGD-FPOVZHCZSA-N 492.370 2.733 0 1 JFAF CCOc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N2CC[C@H](NC(C)=O)C2)cc1 4044802 VVLLYMIPIKBSIA-QUURXOELSA-N 464.566 2.980 0 1 JFAF N=C(N)c1ccc2oc(C(=O)NCCC(=O)N[C@H](CCc3c[nH]c4ccccc34)CC(=O)O)cc2c1 13776197 RRGXBJFKNMETRL-GOSISDBHSA-N 489.532 2.910 0 1 JFAF COC(=O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCCN(C)C)CC(=O)N23)cc1 15956264 QYGVZZPWWVRIMW-RDGATRHJSA-N 474.561 2.591 0 1 JFAF biogenic C/C1=C/[C@@H](C)[C@H](O)[C@@H](O)/C=C/CC/C=C/C(=O)O[C@@H]1[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1 40421747 ONIDKDXFLVWLQZ-UBPHNCBTSA-N 475.582 2.537 0 1 JFAF COc1cc(-n2cccn2)ccc1N1CCc2c(-n3ccc(-n4cc[nH]c4=O)n3)cc(C)nc21 40847166 PFNPBWMAIAIAPU-UHFFFAOYSA-N 454.494 2.943 0 1 JFAF CCOc1cc(C(=O)NC)ccc1O[C@H](C)C(=O)N1CCN(C(=O)c2ccccc2)C[C@H]1C 45255420 YTCVDWZODHXBLK-QZTJIDSGSA-N 453.539 2.585 0 1 JFAF O=C(C[C@H]1C=C[C@@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1)NCc1ccc(Cl)c(Cl)c1 95677843 LRDWIZFOJOHHOT-YSGRDPCXSA-N 485.389 2.663 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@H](C)N(C(C)=O)C[C@H]1C 95689062 XSWCXHAXMDYWQG-ZCCHDVMBSA-N 472.542 2.588 0 1 JFAF COc1cccc(S(=O)(=O)N2CCCCN3[C@@H](CO)[C@H](c4ccc(-c5cncnc5)cc4)[C@@H]3C2)c1 95873644 TXJKNLVPROBDPP-KKUQBAQOSA-N 494.617 2.766 0 1 JFAF Cc1ccc(S(=O)(=O)NCC[C@@H]2CC[C@H](NC(=O)Nc3ccccc3F)[C@@H](CO)O2)cc1 95905731 KOOQVDHPRMSONO-ORYQWCPZSA-N 465.547 2.533 0 1 JFAF CC1(C)c2cc(OC[C@@H](O)[C@H](O)CO)ccc2C(=O)c2c1oc1cc(OCCCCO)ccc21 116889889 KMBRQOOIFCLUQF-NHCUHLMSSA-N 470.518 2.547 0 1 JFAF Cn1cc(-c2ccccc2)nc1CCNC(=O)c1c(C(=O)N2CCC2)nc(C(F)(F)F)n1C 144110575 FFMQMPHFKCOCMJ-UHFFFAOYSA-N 460.460 2.658 0 1 JFAF CC(C)c1ccc(-n2cc(-c3ccc(CC[C@@](N)(CO)COP(=O)(O)O)cc3)nn2)cc1 299834582 JZACEZAIFCGIFL-JOCHJYFZSA-N 460.471 2.789 0 1 JFAF C[C@@H]1C[C@@H](C)CN(C(=O)c2cnc(N3CCC[C@@H](C(N)=O)C3)nc2-c2ccc([N+](=O)[O-])cc2)C1 299879043 KDUNOMCWHIZCKZ-JFIYKMOQSA-N 466.542 2.872 0 1 JFAF CC(C)(C)OC(=O)NC(C)(C)C(C)(C)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 587201497 OUHSRGFJRZMYAW-UHFFFAOYSA-N 473.618 2.894 0 1 JFAF COC(=O)[C@@H]1N(C)S(=O)(=O)c2ccsc2[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587847040 VZFVJHLTVJLSRR-QPOPMBAUSA-N 489.388 2.603 0 1 JFAF CN(C)C(=O)CN1CN([C@H]2CC[C@H](CNCC(F)(F)F)CC2)c2c(c[nH]c3nccc2-3)C1=O 1772595784 VREPQJPYHDRWIQ-SHTZXODSSA-N 466.508 2.533 0 1 JFAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ncc(C3CC3)cn2)C[C@@H]1c1ccc(F)cc1 1772613008 RERHJSNQDPRKIZ-OAQYLSRUSA-N 458.559 2.708 0 1 JFAF NCc1ccc(S(=O)(=O)c2cc(C(F)(F)F)cc(S(=O)(=O)N3CCCC3)c2)s1 1857593929 MXAUHQFRBMWDEY-UHFFFAOYSA-N 454.517 2.843 0 1 JFAF CS(=O)(=O)c1nn(Cc2nc3cc(Cl)ccc3n2C[C@H](N)C(F)(F)F)c2cnccc12 1857629363 QGYKLINHLDVHLA-HNNXBMFYSA-N 472.880 2.776 0 1 JFAF COC(=O)C[C@@H]1[C@]2(C)C3=C(C)[C@H](C4=CCOC4=O)C[C@@H]3O[C@@H]2[C@H](O)[C@@H]2C(C)=CCC(=O)[C@@]21C 2356408607 KUJCQZFHYBVFJM-CKVFRYAWSA-N 456.535 2.675 0 1 JFAF CN1C(=O)[C@@]23C[C@H]4C(C)(C)[C@]5(C[C@]41CN2CC[C@@]3(C)O)C(=O)Nc1c5ccc2c1OCCC(C)(C)O2 2356595399 FOUXCMCQWRXWDI-JDPLHSBZSA-N 495.620 2.673 0 1 JFAF COc1cc(O)c(C(=O)OCC2=C[C@@H]3CC(C)(C)[C@H](O)[C@@H]3[C@]3(C)C[C@@H](O)[C@@]23O)c(C)c1Cl 2356722303 CJNLXKYQKWFRHQ-RRALYOTNSA-N 466.958 2.985 0 1 JFAF CCO[C@H]1[C@]2(C(=O)Nc3c2ccc2c3C=CC(C)(C)O2)C(C)(C)[C@H]2C[C@@]34CCCN3C(=O)[C@]12NC4=O 2356793671 HKMKYNPGWDNTBA-ILNPDASWSA-N 491.588 2.755 0 1 JFAF COc1ccc(CN2CCN(c3ncc(C(=O)Nc4cccc(NS(C)(=O)=O)c4)o3)C2=O)cc1 205215691 DQDKMLHGDJDMTB-UHFFFAOYSA-N 485.522 2.749 0 3 JFAF CCOC(=O)Cn1c(=O)n(C2CCCCC2)c2nc(-c3ccc(OCC)cc3)nc(C(N)=O)c21 8610384 WNBJXACSWYVLBZ-UHFFFAOYSA-N 467.526 2.826 0 1 JFAF N=C(N)c1ccc(CN2C(=O)COc3cc(NC(=O)[C@@H](Cc4ccccc4)C(=O)O)ccc32)cc1 13643184 HUKHOHRSIYPIRS-HXUWFJFHSA-N 472.501 2.778 0 1 JFAF NS(=O)(=O)c1ccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c(I)c1 13835317 BBUJGHLDMDFWOJ-UHFFFAOYSA-N 492.163 2.886 0 1 JFAF CN1CCN=C1c1ccc(C(=O)N[C@H](CC(=O)Nc2ccc(Cl)cn2)C(=O)N2CCCCC2)cc1 28350358 RSBONBKIMIAWMX-HXUWFJFHSA-N 496.999 2.567 0 1 JFAF CCc1cc(-c2noc(-c3cc(C)cc(CN(C)CC)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO 43207552 CZFJDWONXQLCHJ-QHCPKHFHSA-N 496.608 2.883 0 1 JFAF CCCCOCCCNC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1coc(-c2ccc(C)cc2)n1 82070982 RRVGEYZUDDUOOX-OAQYLSRUSA-N 490.626 2.898 0 1 JFAF CCCCOCCCNC(=O)[C@H](CSCNC(C)=O)NC(=O)c1coc(-c2cccs2)n1 82084138 PHALKTMKADOXBZ-KRWDZBQOSA-N 482.628 2.651 0 1 JFAF COc1ccc(CNc2nc(N3CCC(C(N)=O)CC3)nc3cc(OC)c(OC)cc23)cc1OC 82126882 BFZORFZVKCKPMI-UHFFFAOYSA-N 481.553 2.978 0 1 JFAF CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(C(=O)Cc2ccccn2)C[C@@H]1C 95681021 UMAALUPBQRCOPL-XFAGBWLFSA-N 482.581 2.615 0 1 JFAF COc1cccc(NC(=O)N2CC(=O)N3[C@@H](CO)[C@H](c4ccc(Br)cc4)[C@@H]3C2)c1 95866744 LVSZIZSXMFDXKS-CMKODMSKSA-N 460.328 2.661 0 1 JFAF CN(C)C(=O)[C@H]1[C@H]2c3ccc(-c4cccc(F)c4)c(=O)n3C[C@@H]([C@@H]1CO)N2CCc1ccccc1 95879897 FCRKEUAKKHPVAN-ADXHGGABSA-N 475.564 2.949 0 1 JFAF CNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4ccccc4F)cc3C(=O)N2C)O1 95889180 MDBHRGHVNIPZBB-QFIXIFRTSA-N 470.501 2.986 0 1 JFAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCC3CCCCC3)O[C@H]1CO2 95892320 BKCWCNYQTBLYDV-LSWJPFSZSA-N 487.597 2.739 0 1 JFAF C/C=C(\C)C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NC[C@H](O)c1ccccc1 104612774 DPXGAMOVUBVLSR-UNDMICEDSA-N 452.551 2.997 0 1 JFAF NC(=O)c1cc(-c2cc(CN3CCOCC3)co2)nc2c1[nH]c1cc(N3CCOCC3)ccc12 113244077 VOCBAFITFFMQAB-UHFFFAOYSA-N 461.522 2.744 0 1 JFAF Cc1ccccc1Cn1cc(CN(C)C[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)nn1 169322784 VYWNOXMAMOPJBH-HSZRJFAPSA-N 453.497 2.524 0 1 JFAF CCOc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)cc1 299885690 VVLLYMIPIKBSIA-PBXXJUDPSA-N 464.566 2.980 0 1 JFAF CC[C@H](c1ccc(OC)c(OC)c1)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 587927720 SZVQNAWFDNFMPR-LJQANCHMSA-N 452.555 2.872 0 1 JFAF CCOC(=O)C1=C(OCc2ccccc2)C(=O)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C1 653805774 KRHBDRJMHPGAMY-SFHVURJKSA-N 460.527 2.939 0 1 JFAF CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2ccc3cn(C)nc3c2)o1 1857583555 QXIDCNSDUSRHQW-GOSISDBHSA-N 455.515 2.681 0 1 JFAF NC(=O)c1cccc2c1N=C(N1Cc3[nH]nc(O)c3C1)N[C@@H]2NCc1c(F)cccc1C(F)(F)F 1857642830 IXVIUYBHGOSJCM-IBGZPJMESA-N 489.433 2.767 0 1 JFAF C[C@@H]1[C@H](O)CC[C@@H]2C[C@H](CCCCCCC[C@](O)(CN[C@]3(C)CCN[C@@H](N)C3)CC(=O)O)CCN21 2356554999 FPGBUBYLTBVBOM-CJDAWWQKSA-N 496.737 2.563 0 1 JFAF CC1=C(C(=O)N2CCOCC2)C[C@H](CC(=O)NCc2ccco2)C(=O)N1Cc1ccc(F)cc1 61921719 OPTAFQRMRWYDKM-LJQANCHMSA-N 469.513 2.607 0 3 JFAF CCC(=O)N1C[C@H](NC(=O)c2ccc(-n3ccccc3=O)cc2)[C@H](NC(=O)c2ccc(Cl)s2)C1 28826218 BDSPVLCTRRCHKG-ZWKOTPCHSA-N 498.992 2.702 0 1 JFAF Cc1c(N2C(=O)C(Cl)=C(Nc3ccc(C(=O)O)cc3)C2=O)c(=O)n(-c2ccccc2)n1C 64454152 FGARFWMVGYJCNM-UHFFFAOYSA-N 452.854 2.618 0 1 JFAF CC[C@H](C)[C@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@@H](CC(C)C)C(=O)NCCN1CCOCC1 82165551 ADSVOFYBGXSQKD-APTRMMRNSA-N 486.657 2.976 0 1 JFAF COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)[C@H]1N[C@H]1C)CC2 95554670 ALAMPVRSMWVZQD-SAZGQGMLSA-N 456.564 2.925 0 1 JFAF O=C(NCC[C@@H]1CC[C@@H](NC(=O)c2ccc3c(c2)OCO3)[C@@H](CO)O1)Nc1cc(F)ccc1F 95676720 KQJSIDVYPJWNIL-LUQKVYGDSA-N 477.464 2.544 0 1 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(C)(=O)=O)ccc2O[C@@H]1CN(C)CC1CCCCC1 95826536 HMWVOJUROSTQGR-KHCICDEESA-N 495.686 2.719 0 1 JFAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccccc2F)O1)NCc1ccccc1F 95886115 ADKUNERDEGGZRL-TYJFDUFHSA-N 460.521 2.781 0 1 JFAF CCNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Nc4c(C)noc4C)cc3C(=O)N2C)O1 95888139 IMYHLWJJVLECKD-KPFFTGBYSA-N 485.541 2.842 0 1 JFAF COCCNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(Cl)cc4)C3)n2)c1 118586669 OXNAXPFGEAUQHG-UHFFFAOYSA-N 454.918 2.912 0 1 JFAF COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCCCO4)nc3n2)cc1CO 138936390 ODNKQVHQYOWTQE-INIZCTEOSA-N 451.527 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469.229 2.865 0 1 JFAF CCn1ncc(-c2nc3c(Oc4csc(C(=O)N5CCOCC5)c4)ncnc3n2C)c1C 1857534657 XZICPUZVXHICOX-UHFFFAOYSA-N 453.528 2.881 0 1 JFAF CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(NS(=O)(=O)CC)cc32)c1C 1857584961 OLMJIFOZXFAXBI-RGEXLXHISA-N 487.626 2.957 0 1 JFAF CCCCC[C@H](C[C@@H](CCc1ccc(O)c(OC)c1)OC(=O)[C@@H](CNC)NC)OC(C)=O 2356387863 JZKGQKLOPSSBRB-NJDAHSKKSA-N 452.592 2.955 0 1 JFAF COCCCN1C(=O)[C@H](CC(=O)NCCc2ccccn2)CC(C(=O)N2CCCCCC2)=C1C 199200946 OFOFKENUQOFTOZ-NRFANRHFSA-N 470.614 2.692 0 3 JFAF COC(=O)[C@H]1[C@H](OC)[C@H](OC(=O)CC(C)=O)C[C@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@H]21 254046387 QBZQSENKKXVNNZ-BYIFPRAJSA-N 498.576 2.811 0 3 JFAF CN1C(=O)N(c2ccc(C(=N)N)cc2)CC12CCN(C(=O)C[C@@H](CC(=O)O)c1ccccc1)CC2 13560412 PRJKTPNKCLQMDH-FQEVSTJZSA-N 477.565 2.852 0 1 JFAF CC(C)[C@H](NS(=O)(=O)CCc1ccccc1)[P@](=O)(O)C[C@H](C(=O)O)c1cccc(CN)c1 16052379 CTQDLSDUHUFBQW-LEWJYISDSA-N 482.539 2.728 0 1 JFAF in-vivo CCCCSc1nc(N2CCN(C)CC2)c2nc(O)c(=O)n(Cc3ccc(F)cc3)c2n1 40861014 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COc1ccccc1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H](C)N 27435454 OARVSZIEJWIMBW-COPCDDAFSA-N 468.598 2.629 0 1 JFAF CC(C)C(=O)N1CCn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)C1 28133142 ULEVDWUWWFYCCD-UHFFFAOYSA-N 453.502 2.854 0 1 JFAF O=c1c(-c2ccc(F)cc2)c(-c2ccnc(NCc3ccncc3)n2)n2n1CC1(C2)OCCO1 28369262 LFLCZVCWTXTIAT-UHFFFAOYSA-N 460.469 2.677 0 1 JFAF O=c1n(Cc2nc3ccccc3n2CCCS(=O)(=O)C2CC2)c2cnccc2n1C1CC1 28821072 ADTDWXGFENHGHO-UHFFFAOYSA-N 451.552 2.898 0 1 JFAF CCc1nn(CCOCC(F)(F)F)c2c(Nc3ccccn3)nc(N3CCNCC3)nc12 35801629 IQSQJDZWCPHASP-UHFFFAOYSA-N 450.469 2.516 0 1 JFAF CN1C(=O)[C@@]23CCCCN2C[C@@]12C[C@@]1(C(=O)Nc4c1ccc1c4OC[C@H](O)C(C)(C)O1)C(C)(C)[C@H]2C3 40476903 GOMDFROZGFDRMZ-BUHZBPPUSA-N 495.620 2.673 0 1 JFAF Cc1cn(C[C@H]2CN(c3ccc(N4CCN(C(=O)c5ccccc5)CC4)c(F)c3)C(=O)O2)nn1 43074196 SZZMXFAVBIVAMH-FQEVSTJZSA-N 464.501 2.713 0 1 JFAF CC(C)[C@H]1Cn2c(c(NCc3cccc(C(=O)O)c3)c(=O)n(Cc3ccc(F)cc3)c2=O)N1 82206606 GYUHXUZALJKFMC-LJQANCHMSA-N 452.486 2.958 0 1 JFAF O=C(Nc1cccc(F)c1)N[C@H]1CC[C@H](CCNS(=O)(=O)c2cccc(Cl)c2)O[C@@H]1CO 95599899 FXPAFMKRDBMTQM-YZGWKJHDSA-N 485.965 2.878 0 1 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)Cc1cccc(C(F)(F)F)c1 95810153 KWAFQNIHTBJTFB-JBYIUTFZSA-N 497.562 2.953 0 1 JFAF COC(=O)[C@]12CN(C)C[C@@](C(=O)OC)(C1=O)[C@@H](c1ccc(F)cc1)N(C)[C@@H]2c1ccc(F)cc1 100864416 ZEWPCTBEIMKDSX-QIHUWEDASA-N 472.488 2.526 0 1 JFAF COc1ccc(Cl)cc1C[C@@H]1CNC(=O)CN(C(=O)Nc2cccc(NC(C)=O)c2)C1=O 115441039 ZOGCSPBCOGJMDC-OAHLLOKOSA-N 458.902 2.656 0 1 JFAF O=C(c1ccc2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2)N1CC(C(=O)N2CCC(O)CC2)C1 143487467 QHZLZPDPHUCISW-QHCPKHFHSA-N 460.452 2.521 0 1 JFAF Cc1cc(C(=O)O)nn1-c1ccc(S(=O)(=O)N2CCC(=O)N(Cc3ccccc3)C2=S)cc1 169336855 IBMWFMXKAPFLEV-UHFFFAOYSA-N 484.559 2.587 0 1 JFAF COCCOc1ncccc1[C@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2noc(C)n2)cc1 169695292 OMKACVRXRXJLOW-PMACEKPBSA-N 478.505 2.964 0 1 JFAF COC(=O)c1ccc2nc(-c3cc(S(=O)(=O)NC[C@@H]4CCCO4)ccc3C)[nH]c2c1OC 586946921 VVTLDVHKGHVUQS-AWEZNQCLSA-N 459.524 2.791 0 1 JFAF Cc1cc2nc(C3CCN(C(=O)NC4CCN(S(C)(=O)=O)CC4)CC3)[nH]c2cc1Cl 586955697 LIVKDDUCAUNEBZ-UHFFFAOYSA-N 453.996 2.838 0 1 JFAF O=C(O)CCNS(=O)(=O)c1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587608884 TVRONSXTONZZFG-NFBKMPQASA-N 469.471 2.848 0 1 JFAF O=C(c1cc(S(=O)(=O)NCc2ccccc2)ccc1O)n1ncc2ccc(Cl)cc2c1=O 587654517 KUVVQBBXDTWZMA-UHFFFAOYSA-N 469.906 2.923 0 1 JFAF CCC(=O)N1C[C@@H]2[C@H](c3cc(-c4cnc(N)c(OC(F)F)c4)nc(N4CC5CC4C5)n3)[C@@H]2C1 653754915 MVTLZEOMIYGNHS-XIIQACHBSA-N 456.497 2.903 0 1 JFAF O=C(O)CSc1ccc2c(c1)NC(=O)[C@@]21N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962980373 UJUBNTBMXRXIDH-BFUOFWGJSA-N 454.838 2.590 0 1 JFAF CC=C(C)C(=O)O[C@@H]1CC(C)=C[C@@H](OC(C)=O)C[C@](C)(O)C=C2OC(=O)C(COC(C)=O)=C21 2356462542 WJLVBNZNHMFQIQ-YJLYGGOZSA-N 462.495 2.588 0 1 JFAF CC1(C)C=Cc2c(ccc3c2N(O)[C@@H]2C(C)(C)C=CN4C(=O)C5=CCCN5C(=O)[C@H]4C[C@]32O)O1 2356813818 BUTPCFJEDGLWFG-BYPCIHSKSA-N 463.534 2.907 0 1 JFAF CC1=C(C(=O)N(C)C)C[C@H](CC(=O)NCCCCc2ccccc2)C(=O)N1CCCN1CCCC1=O 61920973 DWCLFTJPQRSCLI-HSZRJFAPSA-N 496.652 2.739 0 3 JFAF CC(C)C[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1 777302 ZPURIHGHFRQWLF-BJKOFHAPSA-N 484.641 2.893 0 1 JFAF CN1N=C(O)[C@]2(CC1=O)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1ccccc12 3805844 QLGHLTZKKTWCBM-HXUWFJFHSA-N 460.259 2.742 0 1 JFAF O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ncccc1Cl 13493149 DJOTVKKHIHRASV-UHFFFAOYSA-N 469.279 2.860 0 1 JFAF CCO/C(O)=C1\C(COCCN[C@H](C)C(N)=O)=NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl 27656907 XUOMKISHGBYLJC-BGYCYCQNSA-N 479.961 2.611 0 1 JFAF O=C1O[C@@H](CNC(=S)C(F)F)CN1c1cc(F)c([C@@H]2C=CS(=O)(=O)CC2)c(F)c1 34271600 FPNOSZATWWZDDC-KOLCDFICSA-N 452.451 2.888 0 1 JFAF CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CC(=O)OC)cn1 35934708 ZOCNPBZODMOPIV-KRWDZBQOSA-N 450.486 2.926 0 1 JFAF CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)c2ccccc2)(C(C)C)C1 66139832 QFTRVVCDRGZICU-NZZUQWMQSA-N 469.626 2.700 0 1 JFAF CN(C)CCCNc1nc(NCc2ccc(C(=O)O)cc2)nc(NCc2ccc(C(=O)O)cc2)n1 73198528 KIZMQFGESCYJDI-UHFFFAOYSA-N 479.541 2.856 0 1 JFAF CS(=O)(=O)c1ccc(Cc2nnc3n2N=C(c2cc4ccccc4c(=O)o2)CS3)cc1 84726433 KEJCYQZAXMTTRN-UHFFFAOYSA-N 452.517 2.737 0 1 JFAF CCC(=O)N(C)C[C@H]1Oc2cc(-c3ccccc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C 95601293 XVBZBBMBBLECEQ-JBYIUTFZSA-N 460.596 2.991 0 1 JFAF COC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NS(=O)(=O)c4ccccc4F)cc3C(=O)N2C)O1 95889484 ZVEHYANGAJNEBI-ZTNFWEORSA-N 492.525 2.570 0 1 JFAF CN(C)C(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4ccc(F)cc4)cc3C(=O)N2C)O1 95892703 VIDGDBZXEWMIQL-SYYKKAFVSA-N 469.513 2.937 0 1 JFAF CN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1ccc(C(N)=O)cc1 101403131 IPNXBEZLTRGXIE-YMTYPPQLSA-N 451.539 2.813 0 1 JFAF CC(=O)c1ccc(N2CCN(C(=O)CN3CC[C@@H](C(=O)Nc4ccc(O)c(Cl)c4)C3)CC2)cc1 144969294 YPNCCYRKEHPJMN-LJQANCHMSA-N 484.984 2.857 0 1 JFAF in-vitro Cc1nc(N)nc2ncc(-c3cnc4[nH]nc(NS(=O)(=O)c5ccc(F)cc5F)c4c3)cc12 299827520 GDZUBVFIHRIFMY-UHFFFAOYSA-N 468.449 2.933 0 1 JFAF NS(=O)(=O)c1ccc(OCCCN2CCC([C@@](O)(c3ccccn3)c3nccs3)CC2)cc1 473135429 PHEZBZSOCLLNEW-HSZRJFAPSA-N 488.635 2.603 0 1 JFAF Cc1cc(Br)c2[nH]c(C3CCN(C(=O)NC4CCN(S(C)(=O)=O)CC4)CC3)nc2c1 586956155 WXJQYELRSVWEKV-UHFFFAOYSA-N 498.447 2.947 0 1 JFAF CN1CCN(c2nc(NCc3nc4ccc(F)c(F)c4[nH]3)c3ncn(-c4ccccn4)c3n2)CC1 1857644455 NLVLEGFDJHHZOK-UHFFFAOYSA-N 476.495 2.729 0 1 JFAF CCN(CC)C(=O)CC[C@@H]1CNC(=O)[C@H]2[C@@H](CCN2Cc2ccc(C(F)(F)F)cc2)N1C 2356836940 LFHRFGKCQUQCMZ-SFHLNBCPSA-N 454.537 2.727 0 1 JFAF O=C(NCC(=O)N(C[C@H]1CCCO1)[C@H](C(=O)NC1CCCC1)c1ccc(F)cc1)c1ccco1 4388736 DAOSYXRDGZSNHW-OFNKIYASSA-N 471.529 2.956 0 3 JFAF COc1cccc(CNC(=O)[C@@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)c2cnccn2)c1OC 790915 WISLYVMKALIBEW-IRLDBZIGSA-N 482.581 2.990 0 1 JFAF COc1ccc(-c2nc3cnc(N4CCN(C)CC4)nc3n(Cc3cccc(OC)c3)c2=O)cc1 4239103 HRVYKDKLUAHLTF-UHFFFAOYSA-N 472.549 2.671 0 1 JFAF COC(=O)c1cc2c3c(ccc2[nH]1)OC[C@@H](CN1CCC(Nc2ccccc2)(C(N)=O)CC1)O3 13726436 TZWWOCFOYDRGRO-QGZVFWFLSA-N 464.522 2.526 0 1 JFAF Cc1cccc(OC[C@@H](O)CNCCC(=O)Nc2ccc(C3=NNC(=O)C[C@@H]3C)cc2)c1C 27108616 LFESZVLGMHFUMU-UWJYYQICSA-N 452.555 2.522 0 1 JFAF COc1ccc(CNC2CCN(C)CC2)cc1-c1ccc(S(=O)(=O)NCCN2CCCC2)s1 45323108 JQHPBRBZPBOJPH-UHFFFAOYSA-N 492.711 2.982 0 1 JFAF CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(c1ccccc1)c1ccccc1)C(C)C)C(C)C 64512492 IPXLAKWRFKZMDP-VJBMBRPKSA-N 466.626 2.782 0 1 JFAF CCOCCC(=O)Nc1c2n(c(=O)n(Cc3ccc(F)cc3)c1=O)[C@@H](c1ccccc1)CN2 82210676 IPMFLLDWQTWXDV-LJQANCHMSA-N 452.486 2.577 0 1 JFAF CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)Cc3cc(F)cc(F)c3)C4)cc2)CC1 95603952 ZGAKGWJENDFEIU-UHFFFAOYSA-N 480.519 2.777 0 1 JFAF COc1ccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)C2CC2)O3)cc1 95701971 YKKCWBDMFDRSEO-SAHWJRBASA-N 467.566 2.846 0 1 JFAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccc(F)cc2)O1)N1CCc2ccccc2C1 95885940 KNZMNGHBCOUWJQ-ROXDYWFKSA-N 468.569 2.910 0 1 JFAF CCOC(=O)CCCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21 101035090 VJZNREQWVCIWEE-UHFFFAOYSA-N 455.492 2.611 0 1 JFAF O=C(N[C@@H]1[C@H]2CC3C[C@@H]1C[C@@](O)(C3)C2)c1cnc(NC2CCS(=O)(=O)CC2)nc1C1CCCC1 101585327 BIIUTJISTLJLED-OHQUYELGSA-N 488.654 2.793 0 1 JFAF OCCOCCOCCOCCn1cc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)o2)nn1 103259493 SGHVUKOYTZHAHO-UHFFFAOYSA-N 483.500 2.843 0 1 JFAF NC(=O)c1ncc(-c2cc(N[C@H]3CC[C@H](N)CC3)ncc2Cl)nc1NCC1CCOCC1 115457210 ZAEIYTFBEOFDOU-GASCZTMLSA-N 459.982 2.811 0 1 JFAF Cc1cc(-c2nc(C(=O)Nc3cnn(C)c3N3CC[C@@H](N)CC(F)(F)C3)c(N)s2)ccn1 169699521 OTTIRQVYXASWDO-CYBMUJFWSA-N 462.530 2.644 0 1 JFAF CCN(CC)c1ccc(-c2nn(C(=O)[C@@H]3CCS(=O)(=O)C3)c(=O)c3ccccc23)c(O)c1 587671177 TUFCUTJJKHXMPY-OAHLLOKOSA-N 455.536 2.690 0 1 JFAF Cc1cc([C@]2(C)N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)cc(C)n1 963666216 KLVXBAIANFYMLZ-DPZBCOQUSA-N 459.546 2.994 0 1 JFAF Cc1nc2c(OCc3c(F)cccc3F)cccn2c1C(=O)N[C@@](C)(CO)c1ccn(C)n1 1772590068 LGGILRLWDKGBMK-QHCPKHFHSA-N 455.465 2.871 0 1 JFAF C[C@@H]1O[C@H](OCCCCCC[C@H](O)CC(=O)O)[C@H](O)C[C@@H]1OC(=O)c1c[nH]c2ccccc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c1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1-c1ccccc1 4093350 IVPJRYIQTVEXQM-UHFFFAOYSA-N 488.591 2.610 0 3 JFAF COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)N4CCN(c5ccccc5)CC4)ccc3c2=O)cc1 4766457 MFIUHVCQGLQIMT-UHFFFAOYSA-N 470.529 2.709 0 3 JFAF COc1ccc(CNC(=S)N2CCN(c3ncnc4cc(OC)c(OC)cc34)CC2)cc1 13491517 SCGYVNOQVNQTNY-UHFFFAOYSA-N 453.568 2.852 0 1 JFAF NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@]1(O)c2ccccc2-c2cccnc21 13641355 LYVNATMQLOTRIG-NVQXNPDNSA-N 476.964 2.717 0 1 JFAF CC(C)C[C@H](OC(=O)[C@H](NC(=O)[C@@H](C)OCc1ccccc1)C(C)C)C(=O)N[C@@H](C(=O)O)C(C)C 43061276 JXKLQQQPACSHEI-FVTFTPSCSA-N 492.613 2.916 0 1 JFAF biogenic O=C(NCCO)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cccnc1Oc1ccccc1 82192240 YVCQRGKZOYPQLO-GMAHTHKFSA-N 461.518 2.782 0 1 JFAF CC(=O)Nc1ccc(-c2csc(N[C@@H](Cc3c[nH]cn3)C(=O)NC[C@@H]3CCCO3)n2)cc1 82193840 JGQMPADRSWRMTF-OALUTQOASA-N 454.556 2.810 0 1 JFAF CC[C@@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)N1CCCC1)CC3 82201219 KTDZLHJJIAQQJV-MRXNPFEDSA-N 480.569 2.721 0 1 JFAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3cc(C)on3)cc2OC[C@@H](C)N(C(C)=O)C[C@H]1C 95687444 VQZUIODMJHYRIP-HLFMIMNKSA-N 472.542 2.588 0 1 JFAF CN(C)C(=O)c1cccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)C5CCCC5)C[C@H]34)cc2)c1 95796292 YXKCEKLFVCHYRF-MZKUHISZSA-N 475.589 2.743 0 1 JFAF COc1ccccc1CNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccccc2)O1 95886382 YCTIQKXNXCHRGU-KELBGUDLSA-N 454.567 2.511 0 1 JFAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCC(F)(F)F)O[C@H]1CO2 95891516 RIBMTKARUZDQKE-LESCRADOSA-N 471.476 2.874 0 1 JFAF Cc1noc(C)c1Cn1cc(N2C(=O)N(Cc3cccc(OCCO)c3)C(C)(C)C2=O)cn1 116673855 HOQKILFZGNLRBR-UHFFFAOYSA-N 453.499 2.655 0 1 JFAF CC(=O)O[C@@H]1C[C@]2(O)[C@H](CC[C@]3(C)[C@@H](c4ccc(=O)oc4)CC[C@@]23O)[C@@]2(C)CC[C@@H](O)C=C12 118930139 SOJXCEWHLPYBAF-CJSKLLQBSA-N 458.551 2.819 0 1 JFAF CSc1c(CCNC(=O)c2cc(Br)c(O)c(Br)c2)n(C)c[n+]1C 207162045 OQPLERQBQVIUFV-UHFFFAOYSA-O 464.203 2.775 0 1 JFAF CC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)O[C@H]1O[C@@H]2[C@H]1N[C@@H](C(=O)O)Cc2c1cc(F)cc2C(F)(F)F 962705048 JEIYXIZYGIMDDV-XDQIECBDSA-N 491.434 2.881 0 1 JFAF CCOC(=O)CC[C@@]1(c2ccc(OC)c(OC)c2OC)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963510146 OQXHGBLYNYVBJQ-BVZFJXPGSA-N 473.522 2.912 0 1 JFAF OC[C@H]1O[C@H](Oc2ccc(-c3ccc(Cl)c(C(F)(F)F)c3)cc2Cl)[C@@H](O)[C@@H](O)[C@@H]1O 1772604884 JLZJQQSGXYSKFM-ZBRFXRBCSA-N 469.239 2.858 0 1 JFAF C=CC(=O)N[C@H]1CCN(c2nc(Nc3ccc(N4CCN(C)CC4)cc3)c3ncn(C(C)C)c3n2)C1 1857640012 YANMAYXRYFBUGD-FQEVSTJZSA-N 489.628 2.784 0 1 JFAF CC(=O)O[C@@H]1C[C@@]2(O)[C@@H]3CC[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@H]1c1ccc(=O)oc1 2356442320 XXFFZCKSFHQEMN-YLCNIEBTSA-N 460.567 2.898 0 1 JFAF C[C@H](O)CC(=O)Cc1cc(O)cc(O)c1C(=O)O[C@@H](C)CC(=O)O[C@H](C)Cc1cc(O)cc(O)c1 2356795698 MJFXZXHYMQMYRY-ZNMIVQPWSA-N 490.505 2.501 0 1 JFAF O=C(C[C@@H]1C(=O)NCCN1Cc1cccc(Oc2ccccc2)c1)NCCc1cscn1 12111735 MMIFDIRUASRLFS-JOCHJYFZSA-N 450.564 2.985 0 3 JFAF O=C(c1ccco1)N1CCN([C@@H](c2ccccc2Cl)c2nnnn2C[C@H]2CCCO2)CC1 19347838 NKGSEWIWEZVTTA-UZLBHIALSA-N 456.934 2.646 0 3 JFAF C[C@]12CC[C@@H]3c4ccc(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CC(=O)N(Cc1cccnc1)C2=O 3988972 LSJKARAMQNGZDF-YOEKFXIASA-N 469.563 2.685 0 1 JFAF in-vivo CCOc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)NCCN1CCOCC1 4039155 HRLRHVORPQGTTH-NOZRDPDXSA-N 466.582 2.692 0 1 JFAF COc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)c(OC)c1OC 4051178 YYFSNVCFTPMLPE-ZNLUXHQJSA-N 467.522 2.541 0 1 JFAF COc1ccc(S(=O)(=O)N(Cc2cccc(I)c2)[C@H](C)C(=O)O)cc1 13440877 SMCBDGKQTPLVPB-GFCCVEGCSA-N 475.304 2.964 0 1 JFAF CCc1cc(Nc2cc(=O)n(CCCCN3CCN(c4ncccn4)CC3)c(=O)[nH]2)ccc1C 13522458 SUICSKLUDUYMQZ-UHFFFAOYSA-N 463.586 2.543 0 1 JFAF O=C(O)C(=O)N[C@@H](CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc1cccnc1 13730412 LDNVBVJUJVJPFH-SFHVURJKSA-N 467.975 2.776 0 1 JFAF O=C1C[C@H]2NCCCNCCCCN(CCCN1)C(=O)[C@@H]1c3cc2ccc3O[C@H]1c1ccc(O)cc1 14853948 ASCIWXOCZAWSON-MVNQZMKCSA-N 492.620 2.752 0 1 JFAF biogenic CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1[P@](=O)(O)C[C@@H](Cc1ccccc1)C(=O)O 14976230 IZCQEHKGYUNUAF-ZLNRFVROSA-N 486.505 2.896 0 1 JFAF COc1ccc(N)cc1C[C@]12C[C@H]3C(=O)N[C@@H](Cc4ccccc4)C(=O)N3[C@H]1Nc1ccccc12 27210095 HQHFIEUYQAJYLY-WLGONLEPSA-N 468.557 2.852 0 1 JFAF CCN(Cc1ccc2ncnc(S)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1 28105892 PNCIQIBXULANLY-LJQANCHMSA-N 468.535 2.993 0 1 JFAF CC(C)[C@H](NC(=O)OCc1ccc(Cl)c(Cl)c1)C(=O)N[C@@H](CC(=O)O)C(=O)CF 28394754 PDYYJDWTFCLFSC-BBRMVZONSA-N 451.278 2.742 0 1 JFAF O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NCc3ccc(OC(F)(F)F)cc3)CN21)NCc1cccs1 35442288 DAGHPXZZIQPIMJ-QKLQHJQFSA-N 496.555 2.774 0 1 JFAF biogenic Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@H](C)CS(N)(=O)=O)[nH]c3ccc(Cl)cc23)c1 40979309 FKUXHXTYZGJMGB-CYBMUJFWSA-N 483.999 2.678 0 1 JFAF O=C(OCCOCCN1CCNCC1)[C@@H]1CCCN1C(=O)c1csc(-c2ccc(Cl)cc2)n1 82085321 QKBAAZAIDHXZDU-FQEVSTJZSA-N 493.029 2.533 0 1 JFAF COc1cc(OC)cc(-c2nc(C(=O)N[C@H](COCc3ccccc3)C(=O)OCCN)cs2)c1 82086023 BVJDNKFCWAKTRW-HXUWFJFHSA-N 485.562 2.644 0 1 JFAF Cc1cc(C)c2c(c1)C(=O)N([C@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@@H](C(C)C)C(=O)N2 82165684 IVMCLONRQZJXCX-GGAORHGYSA-N 472.630 2.585 0 1 JFAF CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1C(C)C 82235447 VFYTXRHHCVONAF-VXKWHMMOSA-N 458.603 2.503 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3cc(C)on3)cc2OC[C@H](C)N(C(C)=O)C[C@H]1C 95687439 VQZUIODMJHYRIP-ZCCHDVMBSA-N 472.542 2.588 0 1 JFAF 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CC(C)[C@H](C)[C@@H](O)C[C@@H](C)[C@H]1CC(=O)[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](O)[C@@H](O)[C@@H]1[C@@H](O)[C@@H]3O 1857745610 QCFFWBXVVDQIHE-AKXPKXCDSA-N 480.686 2.777 0 1 JFAF CN1C[C@@H](NCc2cccc3c2OCO3)CCC[C@@H](C(=O)N(C)Cc2cccnc2)CC1=O 2356308020 JXONKHOTOQJMAF-CTNGQTDRSA-N 452.555 2.576 0 1 JFAF Cc1cccc(C)c1NC(=O)[C@]1(C)CN(S(C)(=O)=O)CC(=O)N1CCc1c[nH]c2ccccc12 199237185 IZDIXPTWAOSZLC-VWLOTQADSA-N 482.606 2.828 0 3 JFAF O=C(Nc1cscc1-c1nc(C(=O)O)c(O)c(=O)[nH]1)NS(=O)(=O)c1ccc2ccccc2c1 3582078 REINIAFSQMDDJU-UHFFFAOYSA-N 486.487 2.566 0 1 JFAF O=C(CCCC1CCCCC1)N[C@H]1[C@@H](CO)O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@@H]1O 13766393 RHROUUGFKNZHJA-DPQLKAKJSA-N 486.617 2.667 0 1 JFAF N=C(N)c1ccc2[nH]c(-c3cc([C@@H](CC(=O)O)C(=O)O)cc(-c4cc(N)ccc4O)c3O)nc2c1 14956775 AMGXRQZYBAYPOZ-CYBMUJFWSA-N 475.461 2.817 0 1 JFAF NC(=O)C(=O)[C@@H](Cc1ccccc1)NC(=O)C1CCN(C(=O)c2cc3ccccc3s2)CC1 26269702 ASCVUPPQESNLRY-LJQANCHMSA-N 463.559 2.535 0 1 JFAF C[C@H](CC(=O)O)N[C@H]1CCN(c2nc3c(-c4ccc(F)cc4F)cc(C(=O)O)c(=O)n3cc2F)C1 26838403 NDIAFNFHXPAYOH-YPMHNXCESA-N 490.438 2.509 0 1 JFAF CN(C)C(=O)c1ccc(CN([C@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1 29129225 AADHGUIDUZOYPB-FQEVSTJZSA-N 463.987 2.901 0 1 JFAF COC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C 39183190 QJMOTTQOIGBRCP-FKBYEOEOSA-N 470.566 2.774 0 1 JFAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(Cc1cncnc1)[C@H](C)CO2 95686962 QWTDQUWZAFGKHA-IXFSTUDKSA-N 469.586 2.831 0 1 JFAF C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)C1CCC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O 95701406 HSYNAELOMHHNIL-UABUVRHWSA-N 450.601 2.747 0 1 JFAF O=C(Nc1ccc(F)cc1)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCOCC3)O[C@@H](CO)[C@H]1O2 95900791 FIOSTBRHNPGFJR-NROSNUSPSA-N 485.512 2.713 0 1 JFAF O=C(NCC[C@@H]1CC[C@H](NS(=O)(=O)c2cccc(F)c2)[C@@H](CO)O1)Nc1cc(F)ccc1F 95904895 YXIBIKZVONGEIF-ZAAXVRCTSA-N 487.500 2.503 0 1 JFAF COC(=O)N1CCN(CCN2CCC(CNC(=O)c3cccc4[nH]c(C(C)C)nc34)CC2)CC1 96272871 VGWMVWNOQKELRE-UHFFFAOYSA-N 470.618 2.512 0 1 JFAF COc1cc(CN2CCN(c3ccc(C(=O)NC4CC4)cc3)CC2)cc2c1O[C@@H](C)C(=O)N2 96274142 OWJSXRWTVRXOQF-INIZCTEOSA-N 450.539 2.629 0 1 JFAF COC(=O)[C@H](Cc1ccccc1)NC(=O)CC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C 96282500 PCPJGKINWCFPDZ-RTWAWAEBSA-N 468.550 2.982 0 1 JFAF O=C1[C@H]2[C@@H]3CC[C@H]([C@H]4CC[C@@H]43)[C@H]2C(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 100678861 ZCZUBGDGYWIBGQ-XMUBIYBFSA-N 458.006 2.699 0 1 JFAF O=C(O)c1sc(N2CCOCC2)nc1CC(=O)N1CCc2c(Br)cccc21 103240869 UNRKTJKQLXZCJK-UHFFFAOYSA-N 452.330 2.572 0 1 JFAF CCc1cc(-c2nnc(-c3cc(C)nc(N(CC)CC)c3)o2)cc(C)c1OC[C@@H](O)CNC(=O)CO 103244019 KGGBXWDMVFELTO-NRFANRHFSA-N 497.596 2.672 0 1 JFAF CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4CC=C5C[C@@H](O)CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 118939624 BQRGHHNBIPOTTJ-KIBMFEHVSA-N 488.621 2.738 0 1 JFAF C[C@@H](CC[C@@H](C)[C@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)[C@@H](C)CO 137674248 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COc1ccc([C@@H]2[C@H](C(=O)NC[C@H]3CCCN4CCCC[C@H]34)CC(=O)N2C)c(OC)c1OC 2356761782 BOIAYPLNLVSAMI-WGQQHEPDSA-N 459.587 2.613 0 1 JFAF CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(s3)C[C@H](C)CC4)cc2)CC1 4079368 QIROGZMOFVBIJK-OAHLLOKOSA-N 492.623 2.983 0 3 JFAF Cc1ccc2nc3c(=O)n(CC(=O)NCCCN4CCN(c5ccc(F)cc5)CC4)[nH]cc-3c2c1 15962602 JJHKDVXRFSOVCJ-UHFFFAOYSA-N 476.556 2.605 0 3 JFAF C[C@H]1CCc2cccc(c2)C[C@@](C)(N)C(=O)OCc2cc(nc(N(C)S(C)(=O)=O)c2)CC1 28824419 QWDOKZPZLWNULU-BXKMTCNYSA-N 459.612 2.996 0 1 JFAF CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCN(CC3CC3)C2)cc1 40394940 DPTWSDMDTMQUMF-UPVQGACJSA-N 494.592 2.902 0 1 JFAF O=C1[C@@H](NS(=O)(=O)c2ccc3c(Cl)c[nH]c3c2)CCN1c1ccc2c(c1)CCCNC2 43153357 LNODVASRADEVAJ-FQEVSTJZSA-N 458.971 2.941 0 1 JFAF CNC(=S)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 82172347 PROIRSYSRRXNKA-OALUTQOASA-N 476.643 2.530 0 1 JFAF CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1C(C)C 82237093 NMVZAELEBBIQCY-LEWJYISDSA-N 479.021 2.766 0 1 JFAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@@H]1CN(C)C(=O)Cc1ccncc1 95699644 MBBPPKHTPMYNJO-XLNZFTOWSA-N 478.593 2.965 0 1 JFAF CCc1cc(-c2noc(-c3cc(C)c(N(CC)CC)cn3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO 103244062 JPQDGUFGUZSQPS-FQEVSTJZSA-N 497.596 2.672 0 1 JFAF COc1ccccc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)NCCCN1CCN(C)CC1 104215765 VXNIJHXCRHSHEM-AOYPEHQESA-N 479.625 2.607 0 1 JFAF NC1=N[C@@](c2cc(NC(=O)c3ncc(Br)cc3O)c(F)cc2F)(C(F)F)COC1 113661633 ZVTWRQBMXRBNQH-KRWDZBQOSA-N 477.212 2.928 0 1 JFAF Cc1ccc(S(=O)(=O)NC[C@H]2CCCN(C(=O)[C@@H]3CCC(=O)N3Cc3ccccc3)C2)cc1 169340848 UAZXHXWUFWIKJQ-GGAORHGYSA-N 469.607 2.703 0 1 JFAF CC(C)[C@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)C2CCCCC2)cc1)C(=O)O 169702820 QQMPCIKPHGIUMA-FKBYEOEOSA-N 459.587 2.689 0 1 JFAF C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2c(F)ccc(Cl)c2c(=O)n1-c1cccnc1 220889535 LLLCZYJIHWNIHU-VIFPVBQESA-N 451.853 2.572 0 1 JFAF O=c1c2cc(F)c(F)cc2c(-c2ccccc2)nn1-c1ncccc1S(=O)(=O)N1CCOCC1 587658777 UFFRWXNPOZIMBD-UHFFFAOYSA-N 484.484 2.747 0 1 JFAF COc1ccc(C=Cc2ccc3c(c2)C(=O)N2CC[C@@H](NC(=O)c4cnccn4)[C@H]2C(=O)N3)cc1 2356308072 OSAKBNRRXKVYOV-GGAORHGYSA-N 469.501 2.621 0 1 JFAF CC(C)[C@](O)(CO)CC[C@@H](C)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356485819 UIFHHMHOQPQDQO-WYFDSTQBSA-N 482.702 2.714 0 1 JFAF CC(=CC(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@@H]2C[C@H]3O[C@H]2[C@]1(O)O[C@@H]3[C@@H](C)[C@H](C)O 2356517613 OWPQRCRAFRHUIF-LCOIQUOOSA-N 498.613 2.958 0 1 JFAF CC(=O)Nc1ccc(CN2CC[C@@H](NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)cc1 3940238 HJSNLHXLWRAOLN-HXUWFJFHSA-N 462.472 2.784 0 1 JFAF O=C(NCc1cc(F)cc(F)c1)c1nc(N2CCCCS2(=O)=O)cc(Br)c1O 3948548 UVYJHWNDILNUCV-UHFFFAOYSA-N 476.299 2.688 0 1 JFAF CC(C)(C)c1cc(C(P(=O)(O)O)(P(=O)(O)O)P(=O)(O)O)cc(C(C)(C)C)c1O 5809272 PXSNFVCPYKOYOX-UHFFFAOYSA-N 460.293 2.631 0 1 JFAF CC(C)(Oc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1 28344772 HCGZGYHYCJXPPT-QHCPKHFHSA-N 471.573 2.549 0 1 JFAF 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CNC(=S)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 82173561 IKUDCBXEVNWSAH-YSIASYRMSA-N 488.654 2.673 0 1 JFAF C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)c1ccc3c(c1)OCO3)O2 95703608 ZYIHGPSRKRIAIN-ZNIRELPGSA-N 481.549 2.836 0 1 JFAF Cn1cnc(S(=O)(=O)N2CCCCN3[C@H](CO)[C@@H](c4ccc(-c5ccc(F)cc5)cc4)[C@H]3C2)c1 95873659 NQCBOWANIGSZHM-OYRHQHFDSA-N 484.597 2.840 0 1 JFAF O=C(NC1CCC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]1N2C(=O)CC1CC1 95879079 AYSIYYKTHRLJNL-HQTOUJSTSA-N 479.552 2.613 0 1 JFAF O=C(NCc1ccccn1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]1N2Cc1cccnc1 95881772 DPJGOJUVSBIVRD-ZDEZRRDYSA-N 497.599 2.686 0 1 JFAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2nccs2)O1)NCc1ccc(Cl)cc1 95885588 VGHPQXJRMURGME-YSTOQKLRSA-N 466.003 2.612 0 1 JFAF COc1ccc2c(c1)[C@@H](OS(=O)(=O)O)[C@H](c1cc(/C=C\C(=O)O)cc(OC)c1O)CO2 95919067 XKGLTSPFQHSIDD-WEHJQSMCSA-N 452.437 2.544 0 1 JFAF biogenic,in-vitro O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4ccc(=O)n(CCO)n4)ccn23)c1 147402536 ODMSZDHTOWFRQP-UHFFFAOYSA-N 472.427 2.901 0 1 JFAF CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@H](C)OC[C@@H](CO)N3S(C)(=O)=O 149728945 JOVIWIQLADFGSH-SWLSCSKDSA-N 462.499 2.817 0 1 JFAF CC[C@H](C)N(Cc1nc(=O)c2c([nH]1)CCOC2)C(=O)CN1CCC(C(=O)c2ccc(F)cc2)CC1 208813560 QSAWMHWYVIPNBM-KRWDZBQOSA-N 484.572 2.704 0 1 JFAF CCS(=O)(=O)c1cccc(S(=O)(=O)c2ccc(CNC(=O)c3cc4ccncc4o3)nc2)c1 224942492 CXPLKEUREWFGHD-UHFFFAOYSA-N 485.543 2.779 0 1 JFAF C[Si](C)(C)CCOC(=O)[C@@H]1[C@H]2CC(=O)[C@@H](c3cc(O)ccc32)[C@H]1C(=O)OCCN1CCOCC1 253848918 BUZQWVQHRLWSEI-MLDBQTBOSA-N 489.641 2.535 0 1 JFAF COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(Br)cc(F)c3[nH]2)[C@@H](C)O)cc1 586935186 CMEHLUYHWQKURY-PSLIRLAXSA-N 458.309 2.874 0 1 JFAF Nc1ccc(-c2ccc3nc(CNS(=O)(=O)c4ccc5c(c4)OCCO5)[nH]c3c2)cc1N 586940958 AFDWRKMLPYQHJZ-UHFFFAOYSA-N 451.508 2.644 0 1 JFAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5ccc(-n6cnnn6)cc5[nH]4)nc3n2)cn1 587131231 XRQPGFCNVQJLQQ-UHFFFAOYSA-N 476.455 2.583 0 1 JFAF CCOC(=O)C[C@]1(c2cccc(S(=O)(=O)N(C)C)c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587447912 GFZGYKIIMKNWRT-WZONZLPQSA-N 459.520 2.542 0 1 JFAF O=C1[C@@H]2Cc3nc[nH]c3[C@](c3ccccc3)(c3cccc4cc(O)[nH]c34)N2C(=O)[C@@H]2CCCN12 963225925 VZRXDDZUFDAMIU-DYLHXGEVSA-N 453.502 2.646 0 1 JFAF Cc1cc2c(cc1O)[C@H](c1ccc(Br)cc1N1CCN(C)CC1)N[C@H](C(=O)O)C2 963557694 YGKVKYYUIODKQD-RXVVDRJESA-N 460.372 2.903 0 1 JFAF O=C1C(=O)N(CCN2CCN(NCc3ccccc3C(F)(F)F)CC2)c2ccc(F)cc21 1772586834 QAMHMSCCXIMHAG-UHFFFAOYSA-N 450.436 2.696 0 1 JFAF O=C1NC2(Cc3ccccc3C2)n2c1c1c(c(O)c2=O)C(=O)N(Cc2ccc(F)c(Cl)c2)CC1 1772658134 UZJJQPOQCAKEFE-UHFFFAOYSA-N 479.895 2.740 0 1 JFAF CC(C)CC[C@H](NC(=O)c1ccc([C@@H](C)NC(=O)c2cnn(-c3ccccc3)c2N)cc1)C(N)=O 1857561399 NXQZDBZBSPAAHM-VGSWGCGISA-N 476.581 2.965 0 1 JFAF O=C(O)CNC(=O)CCCSC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1 1857636980 YMGKUPXFSQQSMI-IBGZPJMESA-N 473.551 2.634 0 1 JFAF CC(=O)Nc1ccc(CCS(=O)(=O)N2CCC3(CC2)NC(C2CCCCC2)=NC3=O)c(C)c1 1857645718 XPGHUQRNIHKTGE-UHFFFAOYSA-N 474.627 2.769 0 1 JFAF C=CS(=O)(=O)NC1CCN(C(=O)CNc2c(Cl)cc(Cl)c3c2OC(C)(C)O3)CC1 1857648420 OUXUMBZHBRAAEI-UHFFFAOYSA-N 464.371 2.967 0 1 JFAF O=C1[C@H]2C[C@H](O)CN2C2(CN(Cc3ccccc3Cl)C2)C(=O)N1Cc1ccccc1Cl 2356291584 YHYRSDUWIOWLCN-FXAWDEMLSA-N 460.361 2.552 0 1 JFAF CC(C)(O)CC[C@@H](O)[C@@](C)(O)[C@@H]1CC[C@@]2(O)[C@@H]3CC[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C 2356683771 CVTLPWZPAROPRD-WJJAWBAWSA-N 468.675 2.755 0 1 JFAF COc1cc2c(cc1OC)[C@@H](C(=O)NC[C@H]1COc3ccccc3O1)[C@@H](c1cccnc1)N(C)C2=O 6576653 GSZJLJQVOIYNFQ-XNWMQKSCSA-N 489.528 2.966 0 1 JFAF C[C@@H]1CCN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)[C@H](Cc2ccccc2F)C(=O)N1 6745464 MJLIHCWJDFBSGU-NZCGUCNHSA-N 451.464 2.851 0 1 JFAF CCOC(=O)c1cccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H](n4nnnc4Sc4ccccc4)CO[C@H]32)c1 25425700 ARMAHQUDYAYCBL-YRPNKDGESA-N 497.533 2.957 0 1 JFAF biogenic NCCCNCCCCCCCCNC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1cccnc1 27645109 ZTBYLLNUDGMDBE-XMMPIXPASA-N 469.630 2.524 0 1 JFAF NCCCC[C@H](O[P@](=O)(O)CCCCc1ccccc1)C(=O)N1C[C@@H](F)C[C@H]1C(=O)O 29240665 GNLRUICVEVFNCE-FHWLQOOXSA-N 458.467 2.733 0 1 JFAF CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1C 82166052 LIUCTMKLIJOQBM-UGKGYDQZSA-N 458.603 2.565 0 1 JFAF C[C@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1C)CC(C)(C)C 82235326 NWSBZKDPWSPWBD-XQBPLPMBSA-N 472.630 2.749 0 1 JFAF C[C@@H](C[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccc(Cl)cc2C1=O)c1ccccc1 82237087 UTKPDZXKNPOGJC-FDDCHVKYSA-N 499.011 2.745 0 1 JFAF Cc1nc([C@@H](NC(=O)C(=O)Nc2ccc(F)c(Cl)c2)[C@H]2CCCCN2)sc1CCO 84758288 GSKCHFXMXSYFCC-WBVHZDCISA-N 454.955 2.717 0 1 JFAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(C(=O)NC(C)C)C[C@@H]1C 95679582 ZGRPFHAQFUGOCY-JKSBSHDWSA-N 474.602 2.959 0 1 JFAF CNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Nc4ccc(F)cc4)cc3C(=O)N2C)O1 95888725 XSYZRIRFQCAOIM-HFSMHLIXSA-N 470.501 2.986 0 1 JFAF CN1C(=O)c2cc(NS(=O)(=O)c3ccccc3Cl)ccc2OC[C@H]2O[C@H](CC(=O)O)CC[C@@H]21 95889146 DVJGZENIMVHQNG-UCLAIMLFSA-N 494.953 2.996 0 1 JFAF C[C@@H]1CN(CCc2cccnc2)CCN1S(=O)(=O)c1ccc([C@@](C)(O)C(F)(F)F)cc1 169293644 CHXVGBDXNRZKOE-OXQOHEQNSA-N 457.518 2.789 0 1 JFAF O=C1N(CCCCN2CCN(c3cncc(Cl)n3)CC2)C(=O)C23[C@@H]4C=C[C@H](C4)C12[C@@H]1C=C[C@H]3C1 169367248 NFLURQICJMPUGK-IMOIYGHWSA-N 480.012 2.786 0 1 JFAF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2ccc(S(N)(=O)=O)cc2[nH]1 586937560 QKAAPTYQGNZNKG-INIZCTEOSA-N 468.626 2.600 0 1 JFAF CN(C)S(=O)(=O)c1ccc2nc(CCNS(=O)(=O)c3c(Cl)cccc3Cl)[nH]c2c1 586942618 OFDUAGZOXSOKMP-UHFFFAOYSA-N 477.395 2.641 0 1 JFAF COc1ccc(Cc2nc3cc(Br)c(C)nc3[nH]2)cc1S(=O)(=O)N1CCOCC1 586956975 NEVTWUFWOGBMSN-UHFFFAOYSA-N 481.372 2.649 0 1 JFAF Oc1nc(O)c(I)c(-c2nc3c(Br)cnc(Cl)c3[nH]2)n1 587181893 HARZPRINSZEROA-UHFFFAOYSA-N 468.436 2.847 0 1 JFAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]1(C)c1ccc(S(C)(=O)=O)c(O)c1 963134851 BVBIZYUQYFPWOZ-RNODOKPDSA-N 468.553 2.762 0 1 JFAF CCn1ccc([C@]2(CC(=O)C(=O)OC)N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)n1 963180177 LCFKNNJNVKSOJZ-BLVKFPJESA-N 473.835 2.550 0 1 JFAF Cc1ccc(C)c(S(=O)(=O)N2CCN(Cn3cc4c(=O)oc5ccccc5c4n3)CC2)c1 1857546685 YJTWTJDYYWKDQV-UHFFFAOYSA-N 452.536 2.724 0 1 JFAF CC[C@H](C)CCC(=O)O[C@@H]1[C@@H](OC(=O)CCC(C)C)[C@H](O)[C@H](OC(=O)CC(C)C)O[C@@H]1CO 2356836006 KWBWRZRXYOWOGQ-OBDLUUPQSA-N 474.591 2.740 0 1 JFAF COCCNC(=O)[C@H](C)[C@@H]1CC[C@]2(C)CC[C@H](NS(=O)(=O)c3ccc(C)cc3)[C@H](C)[C@@H]2[C@@H]1O 2356843432 NLMWAGJDNAEDBY-FWDGQPGESA-N 480.671 2.864 0 1 JFAF C[C@H](NC(=O)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)O 2356859442 SUPPZMKSIYUTNV-UIUHDVTNSA-N 479.658 2.953 0 1 JFAF CN1CCN(C(=O)C2=C[C@H](c3ccc4c(c3)OCO4)C[C@H](OCc3ccc(CO)cc3)O2)CC1 13656919 YVHNZEVQEZCTSX-SQJMNOBHSA-N 466.534 2.612 0 3 JFAF CNC(=S)N(C[C@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 760378 FWMOHNRLGUJTQK-UYAOXDASSA-N 461.628 2.871 0 1 JFAF CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCCN1CCCC1=O)C(C)=O)CC(C)(C)O2 765363 JIVTZRMWQWBLHI-CTNGQTDRSA-N 459.587 2.651 0 1 JFAF CCN(C(=O)C1=CCC[C@@H]1C(=O)NCc1ccc(C(=N)N)cc1)c1cc(OC)ccc1OC 13493930 XNMYWAOSBOAAQB-IBGZPJMESA-N 450.539 2.994 0 1 JFAF CN(c1cc(CCC2CC2)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)c1)S(C)(=O)=O 14960420 TUMNGTWHEBPBOO-IZZNHLLZSA-N 499.677 2.879 0 1 JFAF CCOc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cccnc12 20103879 POXGCFJFQUQYFO-UHFFFAOYSA-N 455.536 2.869 0 1 JFAF CC(C)[C@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](N)Cc2ccccc2F)cc1)C(=O)O 28384622 MIODLJSTSAOWBE-PBXXJUDPSA-N 499.583 2.881 0 1 JFAF COc1ccc(CCN(C[C@H](O)COc2ccc(NS(C)(=O)=O)cc2)C(C)C)cc1OC 29340050 USIYZDCYHOLBQX-FQEVSTJZSA-N 466.600 2.768 0 1 JFAF CO[C@H]1/C=C/[C@@H](C)CC[C@@H]2C[C@H](C[C@](O)([C@@H]3CSC(=O)N3)O2)OC(=O)/C=C(/C)CC[C@@H]1O 40939127 OIRNCQGGSINBCB-VNHMDULNSA-N 469.600 2.679 0 1 JFAF Nc1nc(N2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)nc2nc(-c3ccco3)nn12 73200393 JJJCYECCFBECJK-UHFFFAOYSA-N 480.532 2.842 0 1 JFAF COc1cc2nc(N3CCN(C(=O)c4cc(F)ccc4C)CC3)nc(NC[C@H](C)O)c2cc1OC 82118318 RROKQUOIDREMPJ-INIZCTEOSA-N 483.544 2.850 0 1 JFAF C=C/C1=C/N(C)CC[C@@]23C(=O)C[C@@H]1[C@@H](COC(C)=O)[C@@H]2N(C(C)=O)c1cc(OC)c(OC)cc13 85899107 UPEHONUUINANMV-CKDAPWRWSA-N 468.550 2.850 0 1 JFAF CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2OC[C@@H](C)NC[C@H]1C 95688877 CPSLRTTUHRJLDR-PNCHPQGNSA-N 475.611 2.889 0 1 JFAF CCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2cc(Cl)cc(Cl)c2)O1 95885325 FRJBJJIOXYNFGS-MANSERQUSA-N 459.370 2.659 0 1 JFAF CC(C)NC(=O)N[C@H]1C=C[C@@H](CC(=O)NCc2ccc(Oc3ccccc3)cc2)O[C@@H]1CO 95907440 DVYACQHCLSZIOC-RJGXRXQPSA-N 453.539 2.877 0 1 JFAF O=C1N(c2ccc(OC(F)(F)F)cc2)C[C@@H]2C[C@@H](NS(=O)(=O)c3cccnc3Cl)CN12 96168536 AGLDDPDSCIKKKZ-YPMHNXCESA-N 476.864 2.995 0 1 JFAF CC(C)CCN1CCC[C@@H](n2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)C1 112940437 CRENPEXXTIJKAA-LJQANCHMSA-N 486.638 2.993 0 1 JFAF C[C@H]1CCCCC[C@@H](O)C(=O)[C@H](S[C@@H]2CC(=O)O[C@@H](C)CCCCC[C@@H](O)C2=O)CC(=O)O1 238762281 NUPJXSWNOKBNII-VTYCOLDWSA-N 486.627 2.889 0 1 JFAF CCS(=O)(=O)NC[C@H]1CC[C@H](NC(=O)CN2C(=O)CC(C)(C)Sc3ccccc32)CC1 261094158 FAZKURPVTQDPIS-QAQDUYKDSA-N 467.657 2.908 0 1 JFAF O=C(c1ccc2nc(-c3ccnc4[nH]cc(Br)c34)[nH]c2c1)N1CCN(CCO)CC1 587002922 IAPLUOHBTWSKOO-UHFFFAOYSA-N 469.343 2.619 0 1 JFAF CC(C)(C)OC(=O)N[C@]1(c2nc3ccc(S(N)(=O)=O)cc3[nH]2)[C@H]2CCCO[C@H]2C1(C)C 587238323 CCLKLOPDMLIFNB-QSZISKGPSA-N 450.561 2.765 0 1 JFAF COC(=O)C(=O)C[C@@]1(c2c(C)nn(C(C)C)c2C)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962971222 HEKOZCHLDCZXKE-NYHFZMIOSA-N 483.899 2.987 0 1 JFAF CCCN[C@@H]1NCC[C@H](C(=O)OCC)[C@@]12N[C@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc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c1ccc(-c2cn(C[C@H]3CC[C@@H]([C@@H]4CC[C@H](Cn5cc(-c6ccccn6)nn5)O4)O3)nn2)nc1 15941103 JGMDDKSKWFDMFY-LFVIRAHLSA-N 458.526 2.789 0 3 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(Br)cnc2O[C@@H]1CN(C)C(=O)c1cccc(F)c1 61922062 YPVYMKBBGVPWKA-PJIJBLCYSA-N 494.361 2.976 0 3 JFAF O=C(CSc1nc2ccsc2c(=O)n1Cc1ccc2c(c1)OCO2)NC[C@@H]1CCCO1 2909090 FTCQTTDMVPFPLO-AWEZNQCLSA-N 459.549 2.622 0 1 JFAF Cc1nc(-c2ccc(N(C)C)cc2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)CSCC(=O)O)n1 8623112 KZSFZYQCESCBCQ-TYPHKJRUSA-N 483.638 2.630 0 1 JFAF biogenic CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CC[C@@H](O)C3)c(Cc3cncc4ccccc34)sc21 14977709 CXYAINZZOIQMET-GOSISDBHSA-N 492.601 2.764 0 1 JFAF CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C2CCCCC2)cc1)C(=O)O 28386905 QQMPCIKPHGIUMA-BHDDXSALSA-N 459.587 2.689 0 1 JFAF CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3cccc(CN4CCOCC4)c3)nc1-2 42201290 UFDJSBYUXKDYQJ-UHFFFAOYSA-N 461.570 2.646 0 1 JFAF Cn1cc(C2=C(c3nn(CCCn4ccnc4)c4ncccc34)C(=O)NC2=O)c2ccccc21 43017677 TWVTVLUWZFNUGB-UHFFFAOYSA-N 451.490 2.777 0 1 JFAF CCN1CCC2(CCN(c3ccc(C(=O)NC[C@@H](O)c4cccnc4)nn3)CC2)Oc2ccccc21 71318628 CYOSOQNLLDMDAG-HSZRJFAPSA-N 488.592 2.983 0 1 JFAF CCCCO[C@H]1C[C@@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)CCNC(=O)OCc2ccccc2)C1 82198469 YKNUWQKSPBYYKT-VABKMULXSA-N 491.629 2.612 0 1 JFAF C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccncc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O 95709313 NXXOCRRXVSJYLQ-DFRJIUGTSA-N 473.595 2.656 0 1 JFAF COc1cccc(S(=O)(=O)N2CCCCN3[C@H](CO)[C@H](c4ccc(-c5cncnc5)cc4)[C@H]3C2)c1 95873640 TXJKNLVPROBDPP-TWJOJJKGSA-N 494.617 2.766 0 1 JFAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCCc3ccncc3)O[C@H]1CO2 95888748 HZZTWFWGGHUSNW-NWSQWKLXSA-N 480.565 2.560 0 1 JFAF O=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1)NCC1CC1 95899983 TYQFRAHFUDYSNU-LWSJSWBQSA-N 490.553 2.537 0 1 JFAF O=C(OC1([C@H]2COC[C@@H](C3CC3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1[C@@H]2CC[C@@H]1CNC2 101871246 QQKWKZUQBNKCOL-RMVXJAJNSA-N 496.029 2.614 0 1 JFAF Cn1ncc(-c2nn(C)c3ncnc(N4CC[C@@H](S(C)(=O)=O)C4)c23)c1-c1ccc(C2CC2)cc1 169706097 JXGYHZBZKBMWND-GOSISDBHSA-N 477.594 2.932 0 1 JFAF CC(C)(C)NC(=O)[C@@H]1N(c2cccnc2)C(=O)[C@@H]2[C@@H](C(=O)Nc3ccccc3F)[C@]3(C)C=C[C@]21O3 195390102 JSWKVDFMYAQIAI-BVGIUOQCSA-N 478.524 2.819 0 1 JFAF COc1ccc([C@H]2N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)cc1OCCN1CCOCC1 963239106 ZTWRHKVPADRMTQ-RCZVLFRGSA-N 463.534 2.643 0 1 JFAF Cc1ccc(-n2nccn2)c(C(=O)N2CCOC[C@H]2Cc2cc(-n3nccn3)ccc2Cl)c1 1772581476 HZYFRDSVQFDLHM-LJQANCHMSA-N 463.929 2.894 0 1 JFAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2cnc(C3CC3)cn2)C[C@@H]1c1ccccc1F 1772641334 SJPMLKGPTMFPNP-OAQYLSRUSA-N 458.559 2.708 0 1 JFAF CC(=O)N1CCN(c2cc(-c3cc(Cl)c4c(N)ncnn34)ccc2[C@@H](C)O)C(=O)C1(C)C 1772654878 DKPCGSGFAWPCBV-GFCCVEGCSA-N 456.934 2.659 0 1 JFAF Cc1cn(CC(=O)N[C@@H]2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3Cl)C2)cn1 1857608509 FSKOLOAPFPJNEK-CYBMUJFWSA-N 487.919 2.727 0 1 JFAF NC(=O)c1cccc2c1N=C(N1Cc3[nH]nc(O)c3C1)N[C@H]2NCc1c(F)cccc1C(F)(F)F 1857642831 IXVIUYBHGOSJCM-LJQANCHMSA-N 489.433 2.767 0 1 JFAF CC(C)C[C@H](C(=O)N[C@@H]1C(=O)N2CCC[C@@H]2C(=O)NC=Cc2ccc(cc2)O[C@@H]1C(C)C)N(C)C 2356607561 MITWCWLZKRSVCI-JLLPCOHGSA-N 484.641 2.643 0 1 JFAF Cc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2cccnc2)C(=O)c2snc(C(N)=O)c2N)o1 4093076 BHSTUKGNWRFEOR-IBGZPJMESA-N 482.566 2.563 0 3 JFAF COc1cccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)c1 8589317 KNYGLRQXGLASRS-FQEVSTJZSA-N 457.552 2.741 0 3 JFAF COC(=O)c1cc(S(=O)(=O)NCC2CCN(C(=O)C(=O)c3cc4ccccc4o3)CC2)cs1 199718907 CPWALQWCKPBWRF-UHFFFAOYSA-N 490.559 2.681 0 3 JFAF CNC(=S)N(C[C@@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 760570 CKLVYGGLQKZFNK-QRFRQXIXSA-N 462.660 2.954 0 1 JFAF Cc1nc(-c2ccc(N(C)C)cc2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)CCC(=O)O)n1 8623100 UHILTJZSDGWZBP-TYPHKJRUSA-N 451.571 2.677 0 1 JFAF biogenic CC(C)(C(=O)N1CCC(CC(=O)O)CC1)[C@H](NC(=O)c1ccc(C(=N)N)cc1)c1cccc(O)c1 13779878 BXMOZMWEVJVYFV-JOCHJYFZSA-N 480.565 2.887 0 1 JFAF CCNC(=O)C(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](NC(=O)CC[C@@H]1CCCS1)C(C)C 28562807 QJRKPBANLPTRSM-ZJOUEHCJSA-N 496.073 2.889 0 1 JFAF CN(C)CCNC(=O)c1cccc(-c2c[nH]c(/C=C3\C(=O)Nc4ccc(NC(N)=O)cc43)c2)c1 28708320 NCMNSDQGHJLYTB-BKUYFWCQSA-N 458.522 2.956 0 1 JFAF COc1cccc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)c1 29133826 MCVSUAXKBBAXPV-RDGDOILBSA-N 476.573 2.764 0 1 JFAF COc1ccc(-n2nc(C)n(CCS(=O)(=O)c3ccc(Br)cc3)c2=O)cc1 58494173 BHWAKUDWWJHRIZ-UHFFFAOYSA-N 452.330 2.587 0 1 JFAF CC[C@@H](C)[C@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 82236091 PJMIXQNYQYVJCL-BDBQITIBSA-N 496.652 2.977 0 1 JFAF O=C(NC1CCC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@H]2N1Cc1ccccn1 95881701 GFQXIANWUUUKJA-VHCQPULKSA-N 488.563 2.882 0 1 JFAF COc1ccc2nccc([C@H](O)C[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CO3)c2n1 96284040 RXUHYHMLLDSVIR-OXFYSEKESA-N 452.511 2.566 0 1 JFAF COc1ccc(Cn2c(=O)cc(-c3nccn3C)c3cnc(N4CCC[C@H]4CO)nc32)cc1Cl 137947848 KYRQIIVLDAOATK-INIZCTEOSA-N 480.956 2.863 0 1 JFAF COc1cc([C@H]2[C@@H](C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)ccc1O 169687283 RZVJABJDRTYYII-XRJVTAMDSA-N 489.528 2.963 0 1 JFAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(NCc4cccc(C(F)(F)F)c4F)nc23)N1 205026151 HOIJQZKSZKQOHY-MLPAPPSSSA-N 476.394 2.649 0 1 JFAF C[C@@H](Nc1cc(F)cc(F)c1F)c1cc(C(=O)N(C)C)cn2c(=O)cc(N3CCOCC3)nc12 299825584 DLKDOLJPWRXXHT-CYBMUJFWSA-N 475.471 2.823 0 1 JFAF COC(=O)CC[C@H](CP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)C(=O)OC 653697630 ASZMHFCCBBLFMK-CQSZACIVSA-N 486.407 2.993 0 1 JFAF CN1CCN(c2ccc(NC(=O)c3cc(N(CCCN)Cc4ccccc4)ncn3)cc2)CC1 1772584428 MBMCNLTXKCZDSQ-UHFFFAOYSA-N 459.598 2.836 0 1 JFAF CC(C)(O)[C@@H](NC(=O)Nc1cc2[nH]nc(OCCOC(F)F)c2c(CO)n1)c1ccc(F)cc1 1772604708 UFWCWVBHMIUXMF-KRWDZBQOSA-N 483.447 2.841 0 1 JFAF CN1CCN(C(=O)[C@H]2CCC[C@H](NCc3ccc(C(F)(F)F)cc3)CN(C)C(=O)C2)CC1 2356298848 GAMQMGMHSQQSKF-ICSRJNTNSA-N 454.537 2.586 0 1 JFAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]23C)O[C@]12CC[C@@H](CO)CO2 2356488758 ZLPWWTIBBVLQOC-QFEBARCSSA-N 464.643 2.708 0 1 JFAF C[C@@H]1CN2[C@H](O)[C@@]34C[C@@]5(C(=O)Nc6c5ccc5c6C(=O)CC(C)(C)O5)C(C)(C)[C@@H]3C[C@@]2(C1)C(=O)N4C 2356686360 BZDSGPYPWVHLIA-JLRBRGIESA-N 493.604 2.680 0 1 JFAF COc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCC(C)(C)CO)c(OC)c1 773074 BPXZFUZNVSNDEC-FYYLOGMGSA-N 455.555 2.996 0 1 JFAF COc1cc(Br)c(-c2onc(C(C)(C)C)c2C(=O)NC[C@H](O)CO)cc1OC 776289 LWXXIMOZOJRDMX-JTQLQIEISA-N 457.321 2.502 0 1 JFAF C[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 787423 IJRHNBQHEYOBDF-JPYJTQIMSA-N 499.011 2.573 0 1 JFAF CC(=N)N1CCC(Oc2ccc(C(=O)NCCOc3cc(C(=N)N)ccc3CCC(=O)O)cc2)CC1 13518280 YCUWTOXSHXBGEF-UHFFFAOYSA-N 495.580 2.637 0 1 JFAF COC(=O)[C@H](Cc1ccccc1)C(=O)Nc1ccc2c(c1)OCC(=O)N2Cc1ccc(C(=N)N)cc1 13643182 NXJQSTSGZAVTTM-OAQYLSRUSA-N 486.528 2.867 0 1 JFAF C[C@H]1CNC(=O)c2cc3ccc(C(=O)Nc4nc(C(=O)NC5CCOCC5)cs4)cc3n21 29127925 SBSVNMNWUNRGBH-LBPRGKRZSA-N 453.524 2.563 0 1 JFAF CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CC(C)C 82235318 HTWWWLJDOHVMJK-XZOQPEGZSA-N 472.630 2.749 0 1 JFAF CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1[C@@H](C)CC 82236085 AFLUEMPFWUUGKE-AVCGJXAMSA-N 472.630 2.811 0 1 JFAF COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)[C@@H]1N[C@@H]1C)CC2 95554667 ALAMPVRSMWVZQD-PTPDTQQLSA-N 456.564 2.925 0 1 JFAF CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)[C@@H]2CC[C@H](C3)N2C2COC2)cc1 95586016 WLQPHPRJRBGPBN-NBCNXNJRSA-N 478.597 2.971 0 1 JFAF O=C(NCC1CC1)[C@H]1[C@H]2c3ccc(-c4cccnc4)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)C1CCCCC1 95879232 JYEIWGPBXDIHBE-VLYJIQRVSA-N 490.604 2.507 0 1 JFAF O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@H](CO)O1)NCC(F)(F)F 95901399 OHPNSDNDCYCDHK-PFSLXQJOSA-N 471.476 2.814 0 1 JFAF COc1ccccc1N1CCN(CCCCN2C(=O)[C@H]3[C@H](C2=O)[C@H]2C(=O)C[C@@]3(C)C[C@@H]2C)CC1 101177618 HXUOJJQVISPVAD-ROHBRVRGSA-N 467.610 2.834 0 1 JFAF NC(=O)n1cc(NC(=O)N2C[C@@H](N)C[C@H]2C(=O)NCCc2ccccc2Cl)c2ccccc21 148274922 GATYTPUSUFAAMP-YWZLYKJASA-N 468.945 2.514 0 1 JFAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCC[C@@](O)(Cn5ncccc5=O)C4)cc23)ccn1 200834255 NDPPLKFMMWSYDK-CLOONOSVSA-N 458.522 2.594 0 1 JFAF O=C(O)Cn1cc(I)c(-c2nc3nc(Cl)nc(C(F)(F)F)c3[nH]2)n1 587184580 CWCHWIKEBLHCSF-UHFFFAOYSA-N 472.552 2.578 0 1 JFAF CO[C@]12C[C@@H]3[C@H](CC[C@]4(O)C(C)(C)C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]34C)[C@@H](C)C1=CC(=O)O2 2356407326 AZUNDECEAGJFGI-NMVMILGQSA-N 464.555 2.909 0 1 JFAF CCOC(=O)CC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)OCC 6002359 YCHJBXHLWNTRGE-FGZHOGPDSA-N 484.549 2.915 0 1 JFAF COc1cc(C(=O)C(=O)N2[C@H]3CCC[C@@H]2C(=O)N2CCc4ccc(F)cc4[C@@H]32)cc(OC)c1OC 13681273 LBLTWQAWIYVBFM-JQVVWYNYSA-N 482.508 2.924 0 1 JFAF O=C1N(CC2CC2)[C@H](Cc2cccc(O)c2)[C@H](O)[C@@H](O)[C@@H](Cc2cccc(O)c2)N1CC1CC1 13756087 KHIFVRGSAUWJBP-XPGKHFPBSA-N 466.578 2.900 0 1 JFAF CNCC(=O)Nc1ccc(-c2ccc(OC[C@](O)(Cn3cncn3)c3ccc(F)cc3F)cc2)cn1 29048273 CSJHAJDJDVOIIA-RUZDIDTESA-N 494.502 2.743 0 1 JFAF CO[C@H]1[C@@H]2[C@@](C)([C@H](O)CC=C(C)C)OC[C@@]2(O)CC[C@H]1OC(=O)/C=C/C=C/C=C/C=C/C(=O)O 34587178 CTJMHUNIVHCSLW-CVKHXQCASA-N 476.566 2.870 0 1 JFAF C[C@H]1C[C@@]2(C)CC(=O)[C@@H]1[C@H]1C(=O)N(OCCCN3CCN(c4ccccc4F)CC3)C(=O)[C@@H]12 40406117 BSIWBLLWIUFSRD-JDCSRARYSA-N 457.546 2.506 0 1 JFAF Nc1nc2c(cnn2CCc2ccc3nc(N4CCOCC4)ccc3c2)c2nc(-c3ccco3)nn12 40414246 SWZNMMUDNJMKIZ-UHFFFAOYSA-N 481.520 2.944 0 1 JFAF CCOc1ccccc1-c1nc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCNCC2)cs1 82069150 STSYTMQRRAOWAG-FQEVSTJZSA-N 464.591 2.982 0 1 JFAF COc1cc(OC)cc(-c2nc(C(=O)N[C@H](Cc3ccccc3)C(=O)OCCN)cs2)c1 82080885 UAYAASQPTLDWRB-LJQANCHMSA-N 455.536 2.670 0 1 JFAF COc1cccc(-c2ccc3c(c2)O[C@H](CN(C)C(C)=O)[C@H](C)CN([C@H](C)CO)S3(=O)=O)c1 95726346 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Cc1cc(COc2ccc(S(=O)(=O)N(C)[C@@H]3CCC[C@]3(CO)C(=O)NO)cc2)c2ccccc2n1 143181214 UEENKGXFIFYKRN-ILBGXUMGSA-N 499.589 2.779 0 1 JFAF O=C(O)Cn1nnc(-c2cnc(N3CCC4(CC3)CC(=O)c3c(Cl)cccc3O4)s2)n1 143368794 WRJOQYNCPVXGGP-UHFFFAOYSA-N 460.903 2.539 0 1 JFAF Cc1cc(F)cnc1-c1cc(N2CCC(NS(=O)(=O)CC(C)(C)O)CC2)ncc1Cl 146803555 AWJHRWCVUAAGRU-UHFFFAOYSA-N 456.971 2.904 0 1 JFAF O=C(Nc1ccc(Br)cc1)[C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)NCCN1CCOCC1)C21CC1 168430698 IFINPODDGVOTPE-IYWMVGAKSA-N 474.399 2.664 0 1 JFAF O=C(Nc1ncc(Br)s1)[C@@H]1[C@@H]2CC[C@H]([C@H]1C(=O)N[C@H]1CCCNC1)C21CC1 168459960 BECUZOPGDIDRHF-SZWZKDINSA-N 453.406 2.765 0 1 JFAF CC(=O)O[C@]12C=C(C)[C@@H]([C@@H](C)C1)[C@@H]1C(=O)N(OCCCN3CCN(c4ccccc4F)CC3)C(=O)[C@@H]12 169373644 LUTVROQGKPPUEP-SIMBCKGUSA-N 499.583 2.788 0 1 JFAF C[C@@H](Nc1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1)c1cc(Cl)ccc1F 205048997 NWXMQVRONXOAAB-PHKJPBFMSA-N 456.869 2.845 0 1 JFAF C/C=C(\C)C(=O)O[C@H]1C[C@@H](C)[C@@H](OC(C)=O)CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)C(COC(C)=O)=C12 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CN1C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2OC[C@@H]2O[C@@H](CC(=O)O)CC[C@H]21 95892408 NXHBPRWIGXRTJO-ZTNFWEORSA-N 494.953 2.996 0 1 JFAF CCOC(=O)C1CCN(c2ccc(N3C[C@@H](CNC(=O)c4ccc(C(=N)N)cc4)OC3=O)cc2)CC1 96271557 VSHDYIURCSRBBG-JOCHJYFZSA-N 493.564 2.505 0 1 JFAF O=C(NC[C@@H](C(=O)NO)N1CCCCC1)c1ccc(OCc2ccnc(Br)c2)cc1 116372418 ZBLIWQSEYJDJIM-SFHVURJKSA-N 477.359 2.513 0 1 JFAF CN1Cc2c(Cl)cc(Cl)cc2[C@@H](c2ccc(NS(=O)(=O)NCCP(=O)(O)O)cc2)C1 167957047 XZUNIHOKJSCYRM-MRXNPFEDSA-N 494.337 2.995 0 1 JFAF COc1cc(OC)cc(N(c2ccc3ncc(-c4cnn(C)c4)nc3c2)S(=O)(=O)N(C)C)c1 204160842 YFVSIFXYGYSXNP-UHFFFAOYSA-N 468.539 2.992 0 1 JFAF Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Oc3ccc(NC(=O)/C=C/CN(C)C)cc3)n2)n[nH]1 205282845 YSDVIELCIGNUOI-AATRIKPKSA-N 491.600 2.852 0 1 JFAF Cc1cc(C(=O)N2[C@@H](C)COC[C@H]2Cc2cccc(-n3nccn3)c2)c(-n2nccn2)cc1C 205637010 QBNJEFPDYRBZMY-SIKLNZKXSA-N 457.538 2.937 0 1 JFAF CSc1ncccc1C(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)NC[C@@H](C)O 299886570 XJXUDGPBVKEKSC-QFUCXCTJSA-N 457.596 2.533 0 1 JFAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)CCNC(=O)OCc2ccccc2)C1 299887199 YKNUWQKSPBYYKT-ZLNRFVROSA-N 491.629 2.612 0 1 JFAF COC(=O)c1cccc2nc([C@H](NS(=O)(=O)c3ccc(CNC(C)=O)cc3)C(C)C)[nH]c12 586935778 GLCFMSDOQVWLCA-LJQANCHMSA-N 458.540 2.661 0 1 JFAF COC(=O)c1ccc2nc(-c3cc(S(=O)(=O)NCCCN4CCCC4=O)ccc3Cl)[nH]c2c1 586944813 WNNWSFQRJWNURC-UHFFFAOYSA-N 490.969 2.961 0 1 JFAF CCOC(=O)[C@@H]1N(C)S(=O)(=O)c2ccccc2[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587611612 HCEBMBOCQHTGAK-GRYUFTJMSA-N 495.509 2.815 0 1 JFAF COCCN1C[C@@H]2C[C@H]1CN2c1cc(-c2cnc(N)c(OC(F)(F)F)c2)nc(N2CC3CC2C3)n1 653763888 XEXRSTJNHZLFEP-KMZOKZLKSA-N 491.518 2.527 0 1 JFAF O=C1Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[C@]12NCCc1cc(-c3ccccc3)ccc12 962668316 NIGZPKMCLOBSDY-SANMLTNESA-N 475.570 2.716 0 1 JFAF COc1ccc2c(c1)C(=O)C(=O)N2CCCCn1cc(COc2cc(=O)oc3ccccc23)nn1 1772650787 FOWWXDUHHXIJSW-UHFFFAOYSA-N 474.473 2.982 0 1 JFAF C=CC(=O)N[C@@H]1CCN(c2ncnc3cnc(Nc4ccc(OCCOC)cc4OC)cc23)C1 1857631938 VGJTVYAZCJSOJY-MRXNPFEDSA-N 464.526 2.683 0 1 JFAF COc1ccc2c(c1O)[C@]13CCN(C)[C@@]14C[C@H]2O[C@]4(O)[C@@H](OC)[C@H](OC(=O)C=Cc1ccccc1)C3 2356400700 HIDHXGLBVLLDSU-UTSKYAAZSA-N 493.556 2.920 0 1 JFAF CC=C(C)C(=O)O[C@@H]1[C@H](OC(=O)C(C)=CC)[C@H](O)[C@@H]2C[C@]3(O)OC(=O)C(C)=C3C[C@]2(C)[C@H]1C 2356589362 GHBHBEXTUPRJOL-LWOQBBPESA-N 462.539 2.731 0 1 JFAF C[C@H](O)[C@@H]1C(=O)N2CCc3ccc(N4CCN(C)CC4)cc3[C@@H]2C[C@@H]1N(C)C(=O)NC1CCCCC1 61942422 XYWOFSFVRZPXDZ-UBLBMGLWSA-N 497.684 2.608 0 3 JFAF COc1ccc(CCNC(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2cnccn2)cc1OC 768551 KILXHAQNKMYNMS-GMAHTHKFSA-N 490.560 2.653 0 1 JFAF O=C(N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)CO)OCc1cccnc1 12501621 QCUBCTPTNWPFBC-BJKOFHAPSA-N 475.545 2.598 0 1 JFAF in-vivo NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@]1(O)c2ccccc2-c2cccnc21 13641352 LYVNATMQLOTRIG-BKMJKUGQSA-N 476.964 2.717 0 1 JFAF O=C1[C@H]2C[C@@H](NS(=O)(=O)Cc3ccccc3)CCN2C(=O)N1c1ccc(Br)cc1 33862061 QXQZNQNBYQYJDF-FUHWJXTLSA-N 478.368 2.868 0 1 JFAF biogenic Cc1nc(C)c(CN2CCN(C(=O)c3ccccc3I)CC2)nc1C 40950393 UBEUIDJVSWHKPD-UHFFFAOYSA-N 450.324 2.964 0 1 JFAF CC1(C)Cc2nc(N3CCOc4ccc(-c5ccc(N6CCNCC6)nn5)cc43)sc2C(=O)N1 40976457 OLPYULLNILMXSL-UHFFFAOYSA-N 477.594 2.605 0 1 JFAF CCCCOC(=O)c1ccccc1O[P@@]1(=O)CO[C@@H](Cn2cnc3c(N)nc(N)nc32)CO1 64528157 NWLSPSCDCQLNIZ-ADAWPZLVSA-N 476.430 2.593 0 1 JFAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2O[C@@H]1CN(C)CC1CC1 95771992 WWPXFQLEPFTEHY-XLNZFTOWSA-N 474.646 2.529 0 1 JFAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccncc2)O1)NCc1ccccc1Cl 95886441 ICFOLWILIFHXGX-BAMDZGJYSA-N 459.974 2.551 0 1 JFAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCCc3ccncc3)O[C@@H]1CO2 95888165 VNMIAHPUAYTVKQ-BGWNEDDSSA-N 494.592 2.950 0 1 JFAF O=C(Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCOCC3)O[C@H](CO)[C@H]1O2)Nc1ccccc1F 95902044 RREKHFLFIWGNNG-YAFQURIPSA-N 485.512 2.713 0 1 JFAF COc1ccccc1N1CCN(CC(=O)Nc2nc(-c3c(O)cc(C)oc3=O)cs2)CC1 98084004 YJTDQFCPCAOBKY-UHFFFAOYSA-N 456.524 2.547 0 1 JFAF Cc1cc(NC(=O)[C@H]2[C@@H]3C(=O)N(CCC(C)C)[C@@H](C(=O)NCc4ccccc4)[C@]34C=C[C@]2(C)O4)no1 104403834 KTRDUBAGADPKCC-RXVNJIABSA-N 492.576 2.825 0 1 JFAF Nc1c(C(=O)c2ccc(F)cc2F)ccc(=O)n1-c1c(F)cc(OCCC[C@H](N)C(=O)O)cc1F 138375213 UCPHXEICZYDTQO-SFHVURJKSA-N 493.413 2.778 0 1 JFAF O=C(C[C@@H]1C/C=C/CCC(=O)OC[C@H](Cc2ccccc2)NC1=O)N[C@@H](CO)Cc1ccccc1 169293400 KAUDYUWFPYXMDN-MCZRGGLFSA-N 478.589 2.723 0 1 JFAF COc1ccc(C[C@@H]2COCCN2C(=O)c2ccccc2-n2nccn2)cc1-c1cnccn1 205639653 CZERAVZVKNLXOP-LJQANCHMSA-N 456.506 2.817 0 1 JFAF CN1C(N)=N[C@](C)(c2sc(-c3nnc(-c4cccc5ccnn45)o3)cc2Cl)CS1(=O)=O 209015213 JUAQEFYMEHGHRP-SFHVURJKSA-N 477.959 2.571 0 1 JFAF COc1cc(C=C(C(=O)NCCc2ccc(O)cc2)C(=O)NCCc2ccc(O)cc2)ccc1O 238750815 SFATVWWSZLMTQU-UHFFFAOYSA-N 476.529 2.913 0 1 JFAF CC(=O)O[C@@H]1C=C(C(=O)O)C[C@@H](OC(=O)Cc2ccccc2)[C@@H]1OC(=O)Cc1ccccc1 238758421 JHTABOCXBXYJMQ-PQNGQFLHSA-N 452.459 2.642 0 1 JFAF CC1=CCC[C@@H]2[C@]1(C)[C@H](OC(=O)c1cccnc1)[C@@H](O)[C@@](C)(O)[C@@]2(C)[C@@H]1CC2=C(O1)C(=O)OC2 238781707 ADBRHQRSKHISPR-ACXBYKOSSA-N 469.534 2.701 0 1 JFAF C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]12C 299849959 IODPCNQANMEYRI-CVYNHMFGSA-N 465.631 2.565 0 1 JFAF O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3cc4c(cn3)OCCC4)(CC1)CO2 299852716 WQPZZQPMIRKRES-RCSZBHJWSA-N 492.551 2.719 0 1 JFAF O=C(O)[C@H]1O[C@H](N(C(=O)Nc2ccc(Cl)c(Cl)c2)c2ccc(Cl)cc2)[C@H](O)[C@@H](O)[C@@H]1O 299853519 LYTMAQKRWKXIFV-KSWRQPAISA-N 491.711 2.578 0 1 JFAF COc1cc(OC)c2[nH]c([C@@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)nc2c1 586938606 WXUVUWUMZMKHFG-OAHLLOKOSA-N 487.987 2.688 0 1 JFAF CCN(CC)S(=O)(=O)c1ccc2c(c1)[C@]1(N[C@@H](C(=O)C(F)(F)F)Cc3ccccc31)C(=O)N2 962762509 JHAAXUGMRUMNJP-NQIIRXRSSA-N 481.496 2.559 0 1 JFAF CC[C@@]1([C@@H](C(=O)OC)C(C)C)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1 963685747 HXGFFXSLJUYOIQ-TZKYFUQOSA-N 482.577 2.851 0 1 JFAF CC1(C)C=Cc2c(ccc3c4c(n(O)c23)C(C)(C)[C@H]2C[C@]35CCCN3C(=O)[C@]2(NC5=O)[C@H]4O)O1 1857575327 KBYWSVRLMAHAQP-GNXRHVIQSA-N 463.534 2.637 0 1 JFAF CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cc(OC)ccc2OC)o1 1857596956 TVODKQJCFZGTRM-MRXNPFEDSA-N 461.515 2.811 0 1 JFAF Cn1c(=O)oc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)N4CC=C(c5ccccc5)CC4)C3)ccc21 6577608 OWBGISLNTYHBAE-HXUWFJFHSA-N 481.574 2.848 0 3 JFAF Cc1ccc([C@H]2c3sc(=O)[nH]c3S[C@H]3[C@H]2[C@@H]2C[C@H]3[C@@H]3C(=O)N([C@H](C)C(=O)O)C(=O)[C@@H]23)cc1 12080420 PNJWLTBJBFDYNO-NIVZFGRCSA-N 470.572 2.691 0 1 JFAF CO[C@@]12CC[C@@](C)(C=C3OC(=O)C(COc4cccc(C=O)c4)=C3[C@@H](OC(C)=O)C[C@@]1(C)O)O2 15195937 FSVDAXLTRBKUBC-MNPDLOSFSA-N 472.490 2.613 0 1 JFAF biogenic CC[C@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@@H](N)Cc2ccccc2F)cc1)C(=O)O 28368792 CZTCFLOZMGJZDN-VJBMBRPKSA-N 485.556 2.635 0 1 JFAF O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(-c2ccc([C@H](O)C3CCNCC3)nc2)c(F)c1 28711447 MFFIWZRWROSJGF-PGRDOPGGSA-N 452.490 2.538 0 1 JFAF CC[C@@H](C(=O)NC1[C@H]2CC3C[C@@H]1CC(C(N)=O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 34632091 WXXRNZHKHFPXPP-NZCNKJHESA-N 493.574 2.797 0 1 JFAF CS(=O)(=O)N1CC2(CCN(C(=O)Nc3ccc(-n4nccn4)cc3)CC2)c2ccccc21 45284816 JYZQIIGKTXYDBZ-UHFFFAOYSA-N 452.540 2.613 0 1 JFAF CC(C)(O)[C@@H](O)Cc1c(O)cc2occ(-c3ccc4c(c3)C[C@@H](C(C)(C)O)O4)c(=O)c2c1O 59728644 IXEGNYHOJYAEHW-PMACEKPBSA-N 456.491 2.620 0 1 JFAF biogenic CC(C)N(Cc1cn(Cc2ccccc2)nn1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F 64426640 KEJQWPZSPKFCEC-DEOSSOPVSA-N 467.524 2.995 0 1 JFAF O=C(N[C@H](COCc1ccccc1)C(=O)N[C@H]1CCCCNC1=O)c1csc(-c2ccccc2)n1 82074161 GZTALILJSBBQRJ-LEWJYISDSA-N 492.601 2.910 0 1 JFAF CCCCO[C@@H]1C[C@H](C(=O)NC[C@H](O)c2ccccc2)N(C(=O)CNC(=O)OCc2ccccc2)C1 82198080 NEOJOTXJUGMTOD-SMIHKQSGSA-N 497.592 2.549 0 1 JFAF O=C(N[C@@H]1CCN(Cc2ccccc2)C1)[C@@H]1CN(CC2CC2)C[C@@H]1C(=O)NCCc1cccc(F)c1 84729413 MKWJCYSIYRKPIL-KWXIBIRDSA-N 492.639 2.833 0 1 JFAF CNC[C@H]1Oc2c(NC(=O)Nc3ccc(OC)cc3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C 95569872 MNZQRFVQCQGZAM-GCKMJXCFSA-N 456.543 2.779 0 1 JFAF O=C1O[C@@H](CNS(=O)(=O)c2cccs2)CN1c1ccc(N2CCSCC2)c(F)c1 95587043 YWTIPTJVKFOFCP-AWEZNQCLSA-N 457.574 2.744 0 1 JFAF CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)Cc3c(F)ccc(F)c3F)C4)cc2)CC1 95604155 QTFQLUJPBHOGDW-UHFFFAOYSA-N 498.509 2.916 0 1 JFAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccccc2)O1)N[C@H]1CCN(Cc2ccccc2)C1 95885954 SNPRHMRNSNFAAR-PKLSKMGNSA-N 493.648 2.577 0 1 JFAF O=S(=O)(c1ccccc1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2Cc1ccc2c(c1)OCO2 95893409 LSXOOOLAVAMWIZ-SLSDLSHTSA-N 464.543 2.953 0 1 JFAF OCCN(Cc1ccccc1)C(=S)SC[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 103264716 HWJRJAQIJWEKHW-NRFANRHFSA-N 464.563 2.957 0 1 JFAF CN(C)[C@H]1CCN(c2ccc([C@H]3CN(c4nc(-c5ccncc5F)cc(=O)n4C)CCO3)cc2)C1 113073545 SCGHFINJYMDBCG-GBXCKJPGSA-N 478.572 2.700 0 1 JFAF NCCS(=O)(=O)NCCOc1ccc2c(c1)[C@@H](C1(c3ccc(Cl)cc3)CCC1)NCC2 114977482 JVWGCNRZGSAAFG-QFIPXVFZSA-N 464.031 2.906 0 1 JFAF NC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2CNS(=O)(=O)c2cccc(F)c2)c2ccccc21 148153743 OSQIFYVCIGRMHI-CABCVRRESA-N 477.493 2.630 0 1 JFAF Cc1nccn1-c1ccccc1CNc1cc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1 205025101 HMLFPKOFAHPCSG-ZDLGFXPLSA-N 469.509 2.590 0 1 JFAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4[nH]c(=N)[nH]c(Cl)c-4n3)ccc2s1 587034422 IRKDWLXGFWJSSI-UHFFFAOYSA-N 460.903 2.917 0 1 JFAF Cc1c(Br)cnc2[nH]c(Cn3cc(I)c(C(=O)O)n3)nc12 587185511 KNDUQHGCEUPABO-UHFFFAOYSA-N 462.045 2.576 0 1 JFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(S(=O)(=O)N3CCC(C(=O)O)CC3)cc1)O2 587410644 UMDNPLSZWPPFKV-QHCPKHFHSA-N 458.536 2.943 0 1 JFAF CCOC(=O)CCC[C@]1(c2ccc(Cl)cc2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963225411 UMQFXROJTWDOQQ-JXQFQVJHSA-N 470.957 2.798 0 1 JFAF N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@]12CCOc1c2ccc(O)c1F 963685316 GZKHSHSACIVEAA-NOMHHCBYSA-N 492.503 2.671 0 1 JFAF Cc1c(Cl)cccc1S(=O)(=O)NCC1(C(=O)NC2[C@H]3CC4C[C@H]2CC(C(N)=O)(C4)C3)CC1 1772644931 LRTSVMQGOGAAAA-PULRJNIHSA-N 480.030 2.503 0 1 JFAF Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccc(Cl)cc3)c(Oc3cccnc3)cnc21 1857538994 UBJGSAJOEITEQU-UHFFFAOYSA-N 452.898 2.909 0 1 JFAF COc1cc(-n2c3c(c4nc[nH]c(=N)c42)COC3)ccc1NC(=O)Cn1cc(C(F)(F)F)cn1 1857542500 QEKDZMRLGAOCPX-UHFFFAOYSA-N 473.415 2.726 0 1 JFAF NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]2Cc2ccccc2)cc1 1857751929 WNIHUASJDPZNNX-JOCHJYFZSA-N 463.559 2.544 0 1 JFAF COc1ccc(NC(=O)N2CCN(c3[nH]c(=N)nc4sc(-c5cccnc5)nc34)CC2)cc1 1857761901 RTWZCNGWNJMPBW-UHFFFAOYSA-N 462.539 2.924 0 1 JFAF CO[C@@H]1C=C[C@H](C)CC[C@H]2C[C@@H](C[C@](O)([C@H]3CSC(=O)N3)O2)OC(=O)C=C(C)CC[C@H]1O 2356447331 OIRNCQGGSINBCB-RKRRGLTRSA-N 469.600 2.679 0 1 JFAF CCN1CCC[C@H]1CNS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 4035622 FHIVTPKLSIKCHA-INIZCTEOSA-N 456.406 2.511 0 3 JFAF COc1cc(NC(=O)C[C@@H](C)S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)cc(OC)c1OC 9151767 AEOAVWWCTXAFJX-CYBMUJFWSA-N 478.523 2.543 0 3 JFAF CCOC(=O)c1ccc(NC(=O)c2[nH]cnc2C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)cc1 15952233 WYBPWTMBVBHLCF-UHFFFAOYSA-N 485.541 2.968 0 3 JFAF CCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2cc(Cl)cc(Cl)c2)O1 95885322 FRJBJJIOXYNFGS-HCXYKTFWSA-N 459.370 2.659 0 3 JFAF CNC(=S)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21 758602 ITGMGEIVJCDKDQ-FQEVSTJZSA-N 488.654 2.580 0 1 JFAF O=C(CSc1nc2ccsc2c(=O)n1CC1CCC(C(=O)O)CC1)NC[C@H]1CCCO1 9474761 CZMLEJTXSBWGDL-YMAMQOFZSA-N 465.597 2.736 0 1 JFAF O=C1Nc2ccc3ncsc3c2/C1=C/Nc1ccc(S(=O)(=O)NCCc2c[nH]cn2)cc1 13470486 AFMQUOLJZIETKV-YBEGLDIGSA-N 466.548 2.946 0 1 JFAF C[C@@H](c1cccc(C(=N)N)c1)[C@@H]1CC(=O)N(c2ccc(-c3ccccc3S(N)(=O)=O)cc2)C1=O 13487192 DVANDAKAVGMKBS-BTYIYWSLSA-N 476.558 2.968 0 1 JFAF CN1C(=O)CN[C@](c2ccccc2)([C@H](Oc2ncc(Br)cn2)C(=O)O)c2ccccc21 13561028 QVGXUVBAAYSIBS-KNQAVFIVSA-N 483.322 2.581 0 1 JFAF CCN(CCC(F)(F)F)C(=O)[C@H]1CCCN(c2cc(-c3c(N)nn4cccnc34)ncn2)C1 45256871 DWPLJUAHYRWOBJ-AWEZNQCLSA-N 462.480 2.786 0 1 JFAF N[C@@H](CC(=O)N1CCN(C(=O)C2c3ccccc3-c3ccccc32)CC1)C(=O)N1Cc2ccccc2C1 72105281 QJFVRSIDRSQVDG-SANMLTNESA-N 494.595 2.730 0 1 JFAF O=C(CN1C(=O)c2ccccc2C1=O)NN1C(=O)CS[C@@H]1c1ccc(Cl)cc1Cl 73138435 BNJFFRYMWRZKOP-LJQANCHMSA-N 450.303 2.895 0 1 JFAF CNC(=S)N(C[C@@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 82173552 IKUDCBXEVNWSAH-SXLOBPIMSA-N 488.654 2.673 0 1 JFAF CC(C)[C@@H]1Cn2c(c(NC(=O)CCc3cccnc3)c(=O)n(Cc3ccc(F)cc3)c2=O)N1 82206899 KOGBQCIMXPBKTM-IBGZPJMESA-N 451.502 2.614 0 1 JFAF CCCNC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)CC)ccc2OC[C@H]1C 95680587 CKAKJURTXUVQQS-CSODHUTKSA-N 462.591 2.961 0 1 JFAF COCC(=O)N1CC2(CCN(Cc3nccs3)CC2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO 95868420 WWIHYHAHEZVRQW-HXUWFJFHSA-N 484.622 2.699 0 1 JFAF CO[C@@H](CN(C)C(=O)c1ccccc1F)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccccc1 95899003 CZAUCXDPQANXEN-FGSXEWAUSA-N 466.575 2.621 0 1 JFAF COc1cc(NC(=O)C2CCC(C/N=c3/c(N4CCCCC4)c(O)c3=O)CC2)cc(OC)c1 101621046 FVWXWOZABCVMKJ-QLYXXIJNSA-N 455.555 2.981 0 1 JFAF aggregator COCCNc1ccc2c(c1)-c1c(c(C(=O)N3CCOCC3)nn1C1CCCCC1)CS2(=O)=O 112942025 UMTRMCYGWRAGMN-UHFFFAOYSA-N 488.610 2.873 0 1 JFAF O=C(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1)N1CC=C(c2ncc([C@H](O)CO)cc2F)CC1 138804710 IFFBNMHBHIBYDQ-QGZVFWFLSA-N 489.447 2.861 0 1 JFAF O=C(N[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 169294658 ZZVNNBLFSQQZJU-QJHMNFFWSA-N 461.367 2.762 0 1 JFAF COc1cc(O)c(S(=O)(=O)N2c3ccccc3CC[C@H]2C)cc1NC(=O)[C@H]1[C@H](C)[C@H]1C(=O)O 299855797 BOUYGLCEMXONNM-YVACJMOASA-N 474.535 2.836 0 1 JFAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1 587873056 USDHLLZULFUTDB-UHFFFAOYSA-N 472.542 2.713 0 1 JFAF CC(C)C[C@@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NCCCCCCN(C)C1=O 1911573839 NTVWRHCZDSKYRW-PUHATCMVSA-N 458.647 2.598 0 1 JFAF CCCCn1c(S(=O)(=O)c2cc(OC)c(OC)c(OC)c2Cl)nc2c(N)ncnc21 13642821 VDPYVEOZQMQVFW-UHFFFAOYSA-N 455.924 2.721 0 1 JFAF O=C(NCCCOc1ccc2nc3[nH]c(=O)[nH]c3cc2c1)N1CCN(Cc2ccsc2)CC1 13833409 OBZAYJNYDSVKDP-UHFFFAOYSA-N 466.567 2.762 0 1 JFAF O=C(NCCC(=O)N1CCN(c2ccncc2)CC1)c1nc2ccccc2n1Cc1ccccc1 45496749 MHYUUICKMXQDMA-UHFFFAOYSA-N 468.561 2.948 0 1 JFAF Nn1c(SCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2c(c1=O)CCCC2 59854314 OJNSMLDRVFFVJN-UHFFFAOYSA-N 450.612 2.689 0 1 JFAF COc1ccccc1CCNC(=O)c1cnc(N2CCN(C(C)=O)CC2)nc1-c1ccc(F)cc1 82141481 CJWOIZWFZYFFFD-UHFFFAOYSA-N 477.540 2.932 0 1 JFAF Cc1cc(C)c2c(c1)C(=O)N([C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)CC(=O)N2 82165630 JIYWRZXMSOJMRZ-HYBUGGRVSA-N 492.620 2.709 0 1 JFAF CCC(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccco2)nn3CC(=O)NCc2ccccc2)C1 82196377 XZABEXUMPQDDGD-UHFFFAOYSA-N 459.506 2.596 0 1 JFAF CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1C 82237168 DTDVCGWZGXCEFI-KOSHJBKYSA-N 480.609 2.876 0 1 JFAF COc1ccc2c(c1)c(CC(=O)NCCN(C)C)c(C)n2C(=O)c1ccc(OC)c(OC)c1 84740272 NBQYVQGWNFYLEO-UHFFFAOYSA-N 453.539 2.884 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)NC2CCCC2)Oc2ncc(-c3cccnc3)cc2C1=O 95710562 ITXBCENVGLVAFQ-IEGUWTFLSA-N 481.597 2.948 0 1 JFAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@H]1CN(C)C(=O)C1CCOCC1 95733692 UTNRSLHBUZLCKT-IXFSTUDKSA-N 471.598 2.754 0 1 JFAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(Cc1ccccn1)CC31CN(C(=O)NC(C)C)C1 95796756 ODRSHJRUIDBJDQ-JOCHJYFZSA-N 463.582 2.803 0 1 JFAF CNC[C@@H]1Oc2c(NC(=O)c3nc4ccccc4s3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C 95849866 YQJJHWKDDJGBPX-KHYOSLBOSA-N 468.579 2.988 0 1 JFAF COc1ccc(-c2cn(CC[C@@H]3CC[C@H](NS(=O)(=O)c4ccccc4C)[C@@H](CO)O3)nn2)cc1 95906470 VZZKVPMYRVBRIC-QNWVGRARSA-N 486.594 2.539 0 1 JFAF COC(=O)[C@H]1CCCN1C(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cc(OC)c(O)c(OC)c2)N1 96900302 ZQZUVVYPTNXZGM-NNMXDRDESA-N 479.533 2.658 0 1 JFAF CCc1cc(-c2noc(-c3ccc(CC(C)C)nc3)n2)cc(C)c1OC[C@H](O)CNC(=O)CO 103245253 JQWWHUICSFOVNE-OAQYLSRUSA-N 468.554 2.716 0 1 JFAF Cc1nc(-n2cnn(Cc3ccc(C(F)(F)F)o3)c2=O)sc1C(=O)NCc1cccnc1 113372087 LPAJOYDKNFPBIJ-UHFFFAOYSA-N 464.429 2.784 0 1 JFAF O=C(O)c1ccc2c(c1)S(=O)(=O)N(CCCCN1C(=O)c3cccc4cccc(c34)C1=O)C2=O 148629518 GTDWBWPQKMNPCR-UHFFFAOYSA-N 478.482 2.759 0 1 JFAF CCOC(=O)CC[C@@H](NC(=O)c1ccc(CNc2ccc3nc(N)nc(O)c3c2)cc1)C(=O)OCC 169333762 SMXGSJAMTSZKBA-HXUWFJFHSA-N 495.536 2.535 0 1 JFAF Cc1cc(CN2CCN(C)CC2)ccc1C(=O)Cn1ncc(OCc2ccc(Cl)cn2)cc1=O 169688261 NVMGJPZLMLOPEY-UHFFFAOYSA-N 481.984 2.809 0 1 JFAF CC1=C(CO)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)[C@H]5O[C@H]5C(=O)[C@]6(C)[C@H]4CC[C@@]32C)OC1=O 255260312 PZOXBHIFVFJKSK-JPYLWOFFSA-N 486.605 2.564 0 1 JFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(S(=O)(=O)NCCCO)cc1 587607147 KUWPJCUCBGTBKP-REWPJTCUSA-N 455.488 2.756 0 1 JFAF Cc1nn(CCC(=O)O)c(C)c1[C@H]1c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963143043 MAHCFYKZRMDYPM-BBRMVZONSA-N 450.517 2.767 0 1 JFAF COC(=O)C1=NN(c2ccc(C)cc2)C(=O)C[C@@]12NCC1(CCOCC1)c1ccc(OC)c(OC)c12 963191337 OGNVRFYESDEELW-MHZLTWQESA-N 493.560 2.825 0 1 JFAF COCCN(C[C@@H]1CCCN2CCCC[C@@H]12)C(=O)[C@@H]1CC(=O)N(CCc2ccccc2OC)C1 2356481323 LYPXMBUEQOSGCI-VXNXHJTFSA-N 471.642 2.826 0 1 JFAF CC1(C)OC(=O)C=C[C@]2(C)[C@@H]1C[C@H](O)[C@@]1(C)[C@@H]3C(=O)C[C@@H](c4ccoc4)[C@@]3(C)[C@@H](O)[C@@H](O)[C@H]21 2356636905 ZKJDMXKOBXJDDB-JUCNJZPISA-N 458.551 2.595 0 1 JFAF COc1ccc(CNC(=O)[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2cnccn2)c(OC)c1 788620 AEDDAUQFKOYUPA-JTHBVZDNSA-N 476.533 2.610 0 1 JFAF O=C(Cc1ccccc1)NCc1ccc(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)cc1 13782133 OTZRZSCDYPKBBX-UHFFFAOYSA-N 464.499 2.505 0 1 JFAF Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)NC(C)C)c(C)c1 28952353 BRRZJXMTXJQZFT-NRFANRHFSA-N 492.542 2.851 0 1 JFAF C[C@@H](CNS(=O)(=O)c1ccc(-c2ccccc2)cc1)CSN[C@H](CCC(=O)O)C(=O)O 43066322 VRKCTRSTTVIPTL-HNAYVOBHSA-N 466.581 2.824 0 1 JFAF O=C(c1nn2c(C(F)(F)F)cc(C3CC3)cc2c1Cl)N1CCN([C@H]2C[C@@H]3C[C@@H]3[C@@H]2O)C(=O)C1 68268032 MVIDQQZWMHRXFV-IVAHSZNUSA-N 482.890 2.938 0 1 JFAF Cc1nc(N[C@H](C)C(F)(F)F)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1 84634975 KHKOOFLGCPKJFR-VJMIKKNNSA-N 483.516 2.939 0 1 JFAF O=S(=O)(c1cccc(Br)c1)c1nnn2c1nc(N1CCOCC1)c1sccc12 95593077 IDARAEYQVNJTMT-UHFFFAOYSA-N 480.369 2.771 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3C)cc2OC[C@@H](C)NC[C@H]1C 95687748 ZHMPQINKGZDZEH-JBYIUTFZSA-N 475.611 2.889 0 1 JFAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@H]1CN(C)C(=O)C1CCC1 95717340 AICQADSEMJKDTM-IXFSTUDKSA-N 487.622 2.776 0 1 JFAF CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)c3ccncc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95859405 KQKNLAIOLKLINJ-IEGUWTFLSA-N 497.596 2.604 0 1 JFAF C[C@H](NC(=O)C[C@H]1CC[C@H](NC(=O)Nc2ccc3c(c2)OCO3)[C@H](CO)O1)c1ccccc1 95908131 IDXOYAHYVHCYJQ-AKYGZRSFSA-N 455.511 2.713 0 1 JFAF O=C(Nc1nc2ccc(F)cc2s1)N1CCN(c2ncc([C@H](O)CO)cc2Cl)CC1 145830407 FIMBFIXIQDUCKX-OAHLLOKOSA-N 451.911 2.864 0 1 JFAF Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c2c(n1CC(=O)O)CCN(C)C2=O 205452664 YJHGHJANMIPGIY-UHFFFAOYSA-N 452.532 2.933 0 1 JFAF CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2OCC[C@H]2COCCN32)CCOCC1 221364014 WZPJEEVKCVUDEA-INIZCTEOSA-N 484.578 2.663 0 1 JFAF O=C(O)c1ccc2nc(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)[nH]c2c1 587139295 GFXFIYYVMYWAIP-UHFFFAOYSA-N 484.303 2.851 0 1 JFAF C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5c(N)ccnc5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1 587177063 NERBEYPALXDSBZ-PHIMTYICSA-N 480.523 2.904 0 1 JFAF CN1C(=O)[C@H](c2ccc3c(O)nc(O)nc3n2)C(=O)[C@@H]2c3c[nH]c4cccc(c34)C[C@H]2C1(C)C 587554224 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238753012 GHBHBEXTUPRJOL-PQLRIBHYSA-N 462.539 2.731 0 1 JFAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(-c5nn(C)c(O)c5F)[nH]c4c3)cc2)CC1 587155734 QMEJLVQZPJTDKT-UHFFFAOYSA-N 477.544 2.850 0 1 JFAF CCOC(=O)[C@@]1(CC(N)=O)CCCC[C@]12N[C@H](C(=O)O)Cc1ccc(Oc3ccc(O)cc3)cc12 962923787 GFJZIQRJUQBMPG-OUIFVKKZSA-N 482.533 2.978 0 1 JFAF CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2ccc(F)c(C(=O)OC)c2)o1 1857591591 HQXRCFICIIMASN-MRXNPFEDSA-N 477.489 2.720 0 1 JFAF O=C(O)CCCCCCCC=CCC=CCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356330001 NXAZUISXFULFFN-MENZVKOBSA-N 458.592 2.681 0 1 JFAF COc1ccc(C(=O)O[C@@H]2C[C@](C)(O)CC(=O)[C@]3(C)[C@H](OC(C)=O)C[C@](O)(C(C)C)[C@@H]23)cc1 2356429957 LUQKSULNNAXJGH-BDQUUCINSA-N 462.539 2.680 0 1 JFAF CC1(C)N2Cc3[nH]c4ccccc4c3C[C@H]2C(=O)N1[C@@H](CCC(N)=O)C(=O)OCc1ccccc1 28875309 NZLFHEXXZVDZAC-GOTSBHOMSA-N 474.561 2.850 0 1 JFAF COc1cc2c(cc1OC)[C@H](c1ccc(Br)cc1)N(C(=O)C(=O)N1CCOCC1)CC2 29124289 PWSIWNABNASRQS-NRFANRHFSA-N 489.366 2.799 0 1 JFAF C[C@H]1COc2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 40620738 JRRWICLVCJHDBO-AWEZNQCLSA-N 481.480 2.843 0 1 JFAF CC[C@@H](C)[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCc1ccccc1)C(=O)CO 82061002 UVZLYQABHLNQSQ-LZECLLPCSA-N 463.578 2.920 0 1 JFAF O=C(N[C@H](COCc1ccccc1)C(=O)N[C@@H]1CCCCNC1=O)c1coc(-c2cccs2)n1 82085925 DLMPHEFVYHCAGS-QZTJIDSGSA-N 482.562 2.503 0 1 JFAF CCCCOCCCNC(=O)[C@H]1C[C@@H](OCc2cccc(OC)c2)CN1C(=O)c1cnccn1 82214088 LAIYTQFKMRHMMU-FYYLOGMGSA-N 470.570 2.608 0 1 JFAF C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)c3ccncc3)ccc2O[C@@H]1CN(C)CC1CC1 95838351 SYFPIFMYPOUWQT-XHNVNVPESA-N 480.609 2.825 0 1 JFAF CNC[C@@H]1Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95847532 YYANULOBHCTJTG-GXZWQRSESA-N 482.002 2.580 0 1 JFAF Cc1noc(C)c1NC(=O)N1C[C@H](O)COC[C@H]2O[C@H](CC(=O)NCC3CCCCC3)CC[C@@H]21 95884785 ZRMRXWRKIVBTIW-XSDIEEQYSA-N 478.590 2.519 0 1 JFAF COC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4ccccc4OC)cc3C(=O)N2C)O1 95889276 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CCCC(=O)CC[C@@]1(C)c2ccccc2C[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)N1C(C)=O 961950976 NCEIKNRSSUTEJN-VBOOUTDYSA-N 493.604 2.743 0 1 JFAF COc1ccc(Cn2cc(-c3cc(C(F)(F)F)nc(S(C)(=O)=O)n3)ccc2=O)cc1OC 1772598629 RGZKCDYNLOHIOC-UHFFFAOYSA-N 469.441 2.793 0 1 JFAF O=C(CCNCc1noc2c1CNCC2)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2 1857584045 HRFKGJNRMZVRHH-UHFFFAOYSA-N 495.634 2.818 0 1 JFAF Cn1cc2c(n1)CN([C@H]1Nc3c(C(N)=O)cccc3[C@@H](NCc3c(F)cccc3C(F)(F)F)N1)C2 1857758136 QGDJLBVPXWMNMJ-VXKWHMMOSA-N 489.477 2.780 0 1 JFAF CN1C[C@H](NC(=O)c2ccc3c(c2)OCO3)CCC[C@H](C(=O)NCc2cc(F)cc(F)c2)CC1=O 2356317786 SCRLTTWSYOPGRD-OXJNMPFZSA-N 487.503 2.757 0 1 JFAF CNC(=N)NC[C@@H]1C[C@H]2C[C@@H](C=C[C@]2(O)C[C@H](CCc2ccc(O)c(OC)c2)OC(C)=O)[C@@H]1C 2356365217 HRSPIKMHSLNOSL-RDFMSSHMSA-N 473.614 2.978 0 1 JFAF COC[C@@H]1CCCN1C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)Nc1ccc(-n2cccn2)cc1 2356403807 VJZBZACZNQUEJW-NVXDSCFRSA-N 468.671 2.980 0 1 JFAF 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C[C@@H](NC(=O)[C@@]1(O)CCC(=O)C1)c1ncc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F 40940013 ZBBWXOYIAMQXIU-LADRHHBVSA-N 476.871 2.532 0 1 JFAF CC(C)OCCn1c(=O)c(NCCN2CCOCC2)nc2ccc(-c3ccc(F)c(F)c3)nc21 43011639 NKLMCIJPUJKABQ-UHFFFAOYSA-N 473.524 2.906 0 1 JFAF CC1(C)O[C@H]2[C@@H](CC(=O)NCCc3c[nH]c4ccccc34)O[C@@H](CNCc3ccncc3)[C@H]2O1 49089503 OAVJHYWTVHHCFH-BPJRBCGYSA-N 464.566 2.689 0 1 JFAF CCS[C@@H]1[C@H](SCC)[C@@H](Cn2cc(-c3ccc(F)cc3)nn2)O[C@H]1n1ccc(=O)[nH]c1=O 53296438 IYMXPTSGKPOZED-VBSBHUPXSA-N 477.587 2.775 0 1 JFAF Cc1onc(-c2ccccc2)c1C(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)NC[C@@H](C)O 82218459 TXEMYCWEPVJKIC-WTNAPCKOSA-N 463.534 2.947 0 1 JFAF COc1cc2c(c(OC)c1OC)-c1ccc(S(C)(=O)=O)c(=O)cc1[C@@H](NC(=O)[C@H]1C[C@H]1C)CC2 95553205 CBCWYDFPKAXFFV-SKDZVZGDSA-N 487.574 2.903 0 1 JFAF COc1cc2c3c(n(CCCN4CCOCC4)c(=O)c2cc1OC)-c1cc2c(cc1[C@@H]3O)OCO2 95571810 NQBHHDLOMAMNFO-VWLOTQADSA-N 480.517 2.532 0 1 JFAF CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(C(C)C)c(Cl)c(=O)[nH]1 95580370 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CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCO[C@@H](CO)C4)n3)cc2C)CC1 115624719 UMRKDCPSQRBZOL-OAQYLSRUSA-N 477.609 2.701 0 1 JFAF N=C(N)c1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5 136106642 ISHJXLVOCGMUTE-HZVPBQBQSA-N 456.546 2.857 0 1 JFAF O=c1oc2ccccc2n1CCCCCN1CCN(CCn2c(=O)oc3ccccc32)CC1 144131161 GDUWSBUTXRBOKH-UHFFFAOYSA-N 450.539 2.991 0 1 JFAF COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cn(Cc3cccc(O)c3)nn1)CC2 169341133 FBPKWIUKCRZINR-UHFFFAOYSA-N 465.554 2.618 0 1 JFAF COc1cc([C@@H]2Oc3cc([C@H]4Oc5ccccc5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O 169356541 YWWTWUORIVAVBO-DDKRZIBASA-N 450.443 2.952 0 1 JFAF CN(C)C1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nn2)CC1 221367767 LZHSIINQOGIBJP-UHFFFAOYSA-N 475.601 2.898 0 1 JFAF CCS(=O)(=O)c1ccc2nc(-c3cc(S(=O)(=O)NC[C@@H]4CCCO4)ccc3C)[nH]c2c1 586945015 BGDQNUBFZOQOQC-HNNXBMFYSA-N 463.581 2.789 0 1 JFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(S(=O)(=O)NCCCO)cc2)N1 587841112 PPHAAXIVOMDCEW-CWTRNNRKSA-N 457.365 2.873 0 1 JFAF C[C@@H]1C[C@@]2(CC[C@H]1C(=O)O)c1cc(O)ccc1C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc1ccccc1 963707393 XTVRTPZZVXZNLP-DUGUJQBYSA-N 466.534 2.516 0 1 JFAF CCN(CC)CCC1CCN(C(=O)C2CCN(c3cc(N4CCOCC4)ncn3)CC2)CC1 1857534898 CLXWDJACDODLJU-UHFFFAOYSA-N 458.651 2.500 0 1 JFAF Cn1cnc(S(=O)(=O)N2C[C@H]([C@@H]3CCCO3)[C@@H](Nc3cccc(OC(F)(F)F)c3)C2)c1 1857630010 VKQNPXHMDJSTLD-ULQDDVLXSA-N 460.478 2.599 0 1 JFAF COC(=O)OCOc1c2n(ccc1=O)N(C(c1ccccc1)c1ccccc1)[C@@H]1COCCN1C2=O 1911584193 ZIASFOZGADZMNF-OAQYLSRUSA-N 491.500 2.507 0 1 JFAF CC1=C(CO)C(=O)O[C@@H]([C@@]2(C)O[C@]34CC[C@H]2[C@@]3(C)CC[C@H]2[C@H]4C[C@H](O)[C@@]3(O)CCCC(=O)[C@]23C)C1 2356512361 YWJMSSUOWWLAFE-URYJEALESA-N 488.621 2.836 0 1 JFAF COC(=O)[C@]1(C)[C@H](OC(C)=O)CC[C@]2(C)[C@@H]3CCC(=CC(=O)N(C)CCO)[C@H](C)[C@@H]3C(=O)C[C@@H]12 2356657376 DCLNZEMQIWSNFR-SNVJQGITSA-N 477.598 2.526 0 1 JFAF CCC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)N3CC=C(c4ccccc4)CC3)ccc21 4079752 ULSCXXKYZKDWDI-UHFFFAOYSA-N 467.591 2.970 0 3 JFAF CCn1cc(C(=O)N[C@@H]2CCc3cc(NC(C)=O)ccc32)c(=O)c2cnc(N3CCCC3)nc21 26578021 AUAQJZPCLBESEZ-OAQYLSRUSA-N 460.538 2.787 0 1 JFAF COCCCN1CC(=O)N2[C@@H](c3ccc(OC)c(OC)c3)c3[nH]c4ccccc4c3C[C@@H]2C1=O 26771731 YGCIPLWABKQBDN-NLFFAJNJSA-N 463.534 2.907 0 1 JFAF biogenic Nc1ncnc2c1ncn2C[C@@]1(O)CC[C@H]2CN(C(c3ccccc3)c3ccccc3)CCN2C1 28237089 IMMMFPZJZSILPU-WXVAWEFUSA-N 469.593 2.709 0 1 JFAF O=C(NC[C@H]1CN(c2ccc(N3CCS(=O)CC3)c(F)c2)C(=O)O1)c1ccc(Cl)s1 34395179 IWVHBEIQZWIBRE-ZDUSSCGKSA-N 471.963 2.865 0 1 JFAF O=C(C[C@@H]1CCCCN1c1cc(-n2ccnc2)nc(-n2ccnc2)n1)NCc1ccc2c(c1)OCO2 35275892 KDPIGDVECQEMIR-IBGZPJMESA-N 486.536 2.642 0 1 JFAF Cc1n[nH]c2cnc(-c3cncc(OC[C@@H](N)Cc4cccc(OCCN5CCOCC5)c4)c3)cc12 45298808 CEKSYZRSNOXWHP-QFIPXVFZSA-N 488.592 2.988 0 1 JFAF CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(COC[C@H](C)F)cc2Cl)cc1 49832183 RHSVSHILTKCKDF-ZBDKJLGWSA-N 482.976 2.883 0 1 JFAF CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)NC(c1ccccc1)c1ccccc1)C(C)C 59201491 SOWOWEPRDWOROA-PMOQBDJRSA-N 464.610 2.632 0 1 JFAF COC(=O)c1c(CN2CCC(S(C)(=O)=O)CC2)c(=O)c2ccc(F)cc2n1-c1ccccc1 95560596 GHLDPDGLXQCUNO-UHFFFAOYSA-N 472.538 2.925 0 1 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(Br)cnc2O[C@@H]1CN(C)Cc1ccncc1 95714512 JRDADINXTQMQTE-SPYBWZPUSA-N 463.376 2.591 0 1 JFAF CC(=O)N(C)C[C@@H]1Oc2cc(-c3ccccc3F)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C 95716688 SDOMFDXLDQXUOF-WCJKSRRJSA-N 464.559 2.740 0 1 JFAF COc1ccc(NC(=O)N2CC(=O)N3[C@H](CO)[C@H](c4ccc(Br)cc4)[C@H]3C2)cc1 95797280 MDIYKUMEFYKWKI-QWFCFKBJSA-N 460.328 2.661 0 1 JFAF CCN1[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@H]1[C@@H](C(=O)N1CCc3ccccc3C1)[C@@H]2CO 95879947 VPHPTUQBWRSSCF-BPHNFWMXSA-N 459.590 2.984 0 1 JFAF COc1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2S(=O)(=O)C2=N[C@H](C)C=N2)[C@H](CO)N3C)c1 100137175 YVNAVQDICVZEMU-RPSDVRCRSA-N 468.579 2.695 0 1 JFAF NC(=O)c1cccc2c(NCc3cccc(NC(=O)c4cncc(N5CCOCC5)c4)c3)ncnc12 114347471 UNRMMILBIIITEU-UHFFFAOYSA-N 483.532 2.825 0 1 JFAF O=C(NC1CN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)C1)c1ccccn1 200251320 DHASFBVZFCXQHQ-UHFFFAOYSA-N 487.541 2.685 0 1 JFAF Cc1cc(-c2cn(CCNCC3CC3)c(C3CCN(c4ncnc(N)c4C(N)=O)CC3)n2)ccc1F 219734844 PIVDYIBVDVOUTC-UHFFFAOYSA-N 492.603 2.852 0 1 JFAF CCC(F)(F)C(=O)N1CCC(Oc2ncnc(Oc3ccc(S(C)(=O)=O)nc3C)c2F)CC1 299829103 JVWMXWNWWQUOMO-UHFFFAOYSA-N 488.488 2.930 0 1 JFAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](CO)Cc2ccccc2)N(C(=O)c2cc(OC)ccc2OC)C1 299876436 FRHRWQMHSOQGHW-BKULYWANSA-N 484.593 2.823 0 1 JFAF O=C1N[C@@](O)(CCn2cnc3cc[nH]c3c2=O)C(OCc2ccccc2)=C1OCc1ccccc1 473151820 RHKVPWPYDLZIDV-AREMUKBSSA-N 472.501 2.578 0 1 JFAF NS(=O)(=O)c1ccc2nc([C@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c2c1 587107634 DHQWSFNNORYPMP-OAHLLOKOSA-N 474.486 2.755 0 1 JFAF COCCNC(=O)c1cccc(NC(=O)CCc2nc3c(C)c(Br)cnc3[nH]2)c1 587231476 OQUKSTDWXWUHQH-UHFFFAOYSA-N 460.332 2.976 0 1 JFAF Nc1nc(Cl)c([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(N2CCOCC2)n1 587550768 BRLGBRUXHITMDS-HNAYVOBHSA-N 454.870 2.957 0 1 JFAF C[C@]1(CN2C(=O)c3ccccc3S2(=O)=O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587610574 CSLDZXRQUVKZIA-WMZHIEFXSA-N 451.456 2.957 0 1 JFAF CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@]1(C)C1CCSCC1 961947317 CUPCTUGRXBTGSR-NLJOTIRTSA-N 495.645 2.737 0 1 JFAF CC(=O)[C@@H]1C(=O)C[C@](C)(C(=O)O)C[C@]12N[C@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12 963177495 IPROYWYSNHSMKZ-ARKSPBFVSA-N 461.820 2.812 0 1 JFAF CC(=O)O[C@H]1CCC(C)=C[C@@H]2OC(=O)[C@H](C)[C@]2(O)[C@@H](OC(C)=O)[C@H]2C(C)=CC[C@@H](OC(C)=O)[C@]12C 2356489205 NQDFQEWZRXRFKA-AMZCQRMCSA-N 492.565 2.787 0 1 JFAF CC=C(C)C(=O)OC[C@]1(O)CCC[C@H]2[C@]1(CO)[C@H](O)C[C@@H](C)[C@@]2(C)CCC1=CC(=O)OC1 2356690832 MKJOVGRMTQOYAQ-PXLMAUPZSA-N 450.572 2.676 0 1 JFAF COc1cccc(CNC(=O)[C@H](C)NC(=O)c2coc(-c3ccc4c(c3)OCO4)n2)c1OC 82082858 VPWBHWFPVYOTHA-ZDUSSCGKSA-N 453.451 2.522 0 1 JFAF O=C(CNC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)NC1CCN(Cc2ccccc2)CC1 82084851 LERXMDYGVMGEHA-UHFFFAOYSA-N 462.506 2.581 0 1 JFAF CCNc1nc(N2CCCN(C(=O)c3ccc4[nH]nnc4c3)CC2)nc2cc(OC)c(OC)cc12 82118935 NKTYCHYDSJKNQS-UHFFFAOYSA-N 476.541 2.703 0 1 JFAF COc1ccccc1S(=O)(=O)N[C@@H]1CC[C@H](CCn2cc(C3CCCCC3)nn2)O[C@@H]1CO 95677401 HBWIVVUPODMQBV-WOIUINJBSA-N 478.615 2.612 0 1 JFAF CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)Cc3ccccc3)ccc2OC[C@H](C)NC[C@@H]1C 95692588 ITUDOLAPOXZKHG-BSRJHKFKSA-N 475.611 2.722 0 1 JFAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)Cc1ccccn1 95727699 GYAWJRHAHFFNSG-QINHECLXSA-N 498.443 2.745 0 1 JFAF Cn1cnc(S(=O)(=O)N2CCCCN3[C@H](CO)[C@H](c4ccc(C5=CCCC5)cc4)[C@@H]3C2)c1 95873122 XLMOIVOMCQQBQN-WMTXJRDZSA-N 456.612 2.601 0 1 JFAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccccc2)O1)N[C@@H]1CCN(Cc2ccccc2)C1 95885964 SNPRHMRNSNFAAR-VNGQLYDISA-N 493.648 2.577 0 1 JFAF COC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4c(C)noc4C)cc3C(=O)N2C)O1 95892465 HIEAFXDTUBCSBH-KVSKMBFKSA-N 472.498 2.879 0 1 JFAF COc1cccc(NC(=O)[C@H]2[C@@H]3C=C[C@]4(O3)[C@H]2C(=O)N(C(C)C)[C@@H]4C(=O)N[C@@H]2CCCC[C@@H]2C)c1 169295562 RZFCFNKCEHOXSQ-XCCAYDGLSA-N 481.593 2.888 0 1 JFAF Nc1ncc(-c2cc(N3CCN4CCC[C@@H]4C3)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F 653754871 CPBQHKJJICMXSA-CQSZACIVSA-N 467.471 2.852 0 1 JFAF COC(=O)c1ccc2c(c1)N(C)S(=O)(=O)C[C@@]21c2ccsc2CCN1Cc1cccn1C 962398255 MMBGQEIKVSDMRR-QHCPKHFHSA-N 471.604 2.955 0 1 JFAF Cc1ccc(S(=O)(=O)N2CC[C@@]3(C2)c2ccccc2C[C@@]2(C4CCC4)C(=O)NC(=O)N32)cc1 962668763 ORKUFXYVWZUYIR-JWQCQUIFSA-N 465.575 2.932 0 1 JFAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2noc(C(F)F)n2)C[C@@H]1c1ccc(Cl)s1 1772646766 IWOBIVLMYCAWTG-LLVKDONJSA-N 480.946 2.937 0 1 JFAF CN1CCOc2c1cnn1c(-c3ccc4c(F)ccc(NCC5(F)CCNCC5)c4n3)nnc21 1857583644 HWMYTSVQLOTTGQ-UHFFFAOYSA-N 466.496 2.811 0 1 JFAF OCCCN=c1nc2c(ncn2C2CCCC2)c(Nc2ccc(CN3CCOCC3)cc2)[nH]1 1857638782 QCZLCAIGHYXNII-UHFFFAOYSA-N 451.575 2.733 0 1 JFAF Cc1cc(N2C[C@@H]3CC[C@H](C2)[C@H]3N=c2nc3n([nH]2)CCCN3c2ccc(F)c(F)c2)ncn1 1911582458 AKMITMDHRFFGLB-VPTLXERWSA-N 452.513 2.945 0 1 JFAF CC[C@H](O)[C@H](O)C[C@H](C)C=CC=C(C)[C@@H]1OC(=O)C[C@H](O)CC[C@](C)(O)[C@H](OC(C)=O)C=C[C@@H]1C 2356430117 GRZVYAPVUQDTPG-JGVZKANISA-N 496.641 2.979 0 1 JFAF CC(=O)Oc1ccc2c(c1)OC[C@@]1(OC(C)=O)Cc3cc(OC(C)=O)c(OC(C)=O)cc3[C@H]21 3651001 QTWIUPRYNALMAA-ZEQRLZLVSA-N 454.431 2.845 0 1 JFAF biogenic COc1ccc2c(c1)[C@@H](OS(=O)(=O)O)[C@@H](c1cc(/C=C/C(=O)O)cc(OC)c1O)CO2 14768462 XKGLTSPFQHSIDD-DGHYLQPGSA-N 452.437 2.544 0 1 JFAF endogenous,in-man COc1ccc([C@H](NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)NC2CCCCC2)cc1 27106866 XFTWEVMSQCRDSF-GOTSBHOMSA-N 491.610 2.586 0 1 JFAF Cc1nc(C)c(C(=O)N2CCCC[C@@H]2c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)[nH]2)s1 43068382 PRWHXEBMSODDSY-MRXNPFEDSA-N 485.541 2.985 0 1 JFAF O=C1COc2ccc(Br)cc2N1C[C@](O)(Cn1cncn1)c1ccc(F)cc1F 45393690 JDGNJROUCZBRBG-LJQANCHMSA-N 465.254 2.632 0 1 JFAF O=C(N[C@@H]1CCN(C[C@H](O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)C1)c1ccccc1 58499096 CUEJPHSAZNYTHA-RPBOFIJWSA-N 493.629 2.743 0 1 JFAF COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCO)N(C(=O)c3cccnc3Oc3ccccc3)C2)c1 82214135 QTZKWZGYJMTOOM-ISKFKSNPSA-N 491.544 2.791 0 1 JFAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@H]1CN(C)C(=O)C1CCOCC1 95700342 DZKMYZURYNFGKF-RHGYRFJNSA-N 499.583 2.993 0 1 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(Br)cnc2O[C@H]1CN(C)Cc1ccncc1 95714517 JRDADINXTQMQTE-CLCXKQKWSA-N 463.376 2.591 0 1 JFAF CCC(=O)N(C)C[C@@H]1Oc2ncc(-c3ccc(C(=O)N(C)C)cc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95716943 HAXPRHJBDVNMKJ-BSRJHKFKSA-N 496.608 2.539 0 1 JFAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2cc(F)ccc2F)O1)NCc1ccccc1 95885183 QBXWTYXVQMGMFH-HIGZBPRKSA-N 460.521 2.781 0 1 JFAF CN1CCN(c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)C(=O)C1 96169723 CZASFPNJDJJMSS-UHFFFAOYSA-N 476.562 2.822 0 1 JFAF CS(=O)(=O)N1CCC(NC(=O)NCc2cn(-c3ccccc3)c3cc(Cl)ccc3c2=O)CC1 96170287 XHCXONUWDBBSEH-UHFFFAOYSA-N 488.997 2.867 0 1 JFAF O=C(O)C(=O)Nc1ccc(C[C@H](c2nc3ccccc3o2)S(=O)(=O)NC(=O)c2ccccc2)cc1 96258527 IJDLNMTUHVMZCI-HXUWFJFHSA-N 493.497 2.895 0 1 JFAF C[C@@H]1CN(Cc2cn[nH]c2-c2ccc3oc(=O)[nH]c(=O)c3c2)CCN1c1ccc(C(F)(F)F)cn1 144000075 KTSDTVXRXOYNGI-CYBMUJFWSA-N 486.454 2.996 0 1 JFAF COc1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H]2C(=O)N(C(C)C)[C@H]4C(=O)N[C@H]2CCCC[C@H]2C)c1 169687846 RZFCFNKCEHOXSQ-NKNWBBEXSA-N 481.593 2.888 0 1 JFAF Cc1cc(-c2nc(C(=O)Nc3cnn(C)c3N3CC[C@@H](N)[C@H](F)CC3)c(N)s2)cc(C)n1 169699497 XBMFTKITCFZABO-HUUCEWRRSA-N 458.567 2.656 0 1 JFAF CC(C)c1ccc(S(=O)(=O)N2CCC(c3nc4ccc(S(N)(=O)=O)cc4[nH]3)CC2)cc1 586955581 RQVYRHRVWZFQCN-UHFFFAOYSA-N 462.597 2.902 0 1 JFAF O=C(O)CC[C@]1(CCC(=O)c2ccc(Cl)cc2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963209458 XCXPRSHFAPFZHN-LLJLJFOGSA-N 484.940 2.544 0 1 JFAF COc1ccc(C2([C@H]3C[C@H](n4cc(C)c(O)nc4=O)O[C@@H]3CO)SCCCS2)cc1OC 1772619891 MPYHEQDQXUBTRL-KFKAGJAMSA-N 480.608 2.894 0 1 JFAF CC=C(C)C(=O)O[C@@H]1[C@@H](C)[C@@]2(C)CC3=C(C)C(=O)O[C@@]3(O)C[C@H]2[C@@H](O)[C@H]1OC(=O)C(C)=CC 2356589363 GHBHBEXTUPRJOL-YFDGVUAHSA-N 462.539 2.731 0 1 JFAF CC(=O)O[C@@H]1C=C[C@]2(C)[C@H](OC(C)=O)CCC(C)=C(Cl)[C@@H]3OC(=O)[C@H](C)[C@]3(O)[C@H](O)[C@@H]2[C@@H]1C 2356643982 OUMILQAPYSVZNK-DDOSWBAVSA-N 484.973 2.638 0 1 JFAF CC1=C[C@H](CNC(=O)CCC(=O)O)[C@H](C(C)C)C[C@@H]1CC(=O)N1CCN(C2=CC=C[CH]N2)CC1 2356811271 ASCOTHTXMCAHJM-VSKRKVRLSA-N 471.622 2.519 0 1 JFAF CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2cnc([C@H](O)CO)cn2)cc1Cl 3960243 MGXHZTQMLYFNMR-CRAIPNDOSA-N 467.975 2.862 0 1 JFAF CC(C)C[C@H](NC(=O)[C@]1(CC2CCC2)Cc2ccccc2N1)C(=O)N[C@H](CC(F)F)C(=O)C(=O)O 13586365 BBTFCGJPBBRQHO-WYEJZRMESA-N 493.551 2.908 0 1 JFAF COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN)CC2 40865006 CDXYAHJJGRNDCW-UHFFFAOYSA-N 490.499 2.540 0 1 JFAF COc1ccc(-c2nc3ccc(NCc4cccc(C(=O)O)c4)nc3n(CCNC(C)=O)c2=O)cc1 40952598 MDTSYUAYCLOPKA-UHFFFAOYSA-N 487.516 2.914 0 1 JFAF CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(COCC(F)F)cc2Cl)cc1 49863813 PUXBIQNREQEAEK-ZXGKGEBGSA-N 486.939 2.790 0 1 JFAF O=C(O)CCc1c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc32)[nH]c2c1C(=O)CCC2 58568773 MEKHYJNJENZTPN-LGMDPLHJSA-N 483.546 2.828 0 1 JFAF Cc1ccc(-c2nc(C(=O)NCc3ccc(C(=O)OCCOCCN4CCNCC4)cc3)co2)cc1 82069803 DJPRNHXHYJJHQH-UHFFFAOYSA-N 492.576 2.659 0 1 JFAF N[C@@H](CCCCNS(=O)(=O)c1ccccc1F)C(=O)NC1=N[C@H]2CCc3cc(F)ccc3[C@H]2C1 95559743 HIJDOZRHSKXTAA-GIVPXCGWSA-N 490.576 2.758 0 1 JFAF CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3cc(F)ccc3n2)CC1 95577193 UZCZCOMLMMSRLY-UHFFFAOYSA-N 456.481 2.569 0 1 JFAF O=C(C[C@@H]1C=C[C@@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1)NCc1ccc(Cl)c(Cl)c1 95677852 LRDWIZFOJOHHOT-CWFSZBLJSA-N 485.389 2.663 0 1 JFAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3cc(C)on3)cc2OC[C@@H](C)N(C(=O)C2CC2)C[C@@H]1C 95679440 UITYQWZITGGDNO-PXAQALGRSA-N 498.580 2.978 0 1 JFAF O=S(=O)(c1ccc(F)cc1)N1CCCCN2[C@H](C1)[C@@H](c1ccc(-c3cncnc3)cc1)[C@@H]2CO 95877270 RKMNLHXHBJLNPW-DSNGMDLFSA-N 482.581 2.896 0 1 JFAF COc1ccc(C(=O)N2C[C@@H]3CN(c4ncc5cc(F)ccc5n4)C[C@@H]3C2)c(-n2nccn2)c1 167182005 HMBRHAXPPGVBPE-CALCHBBNSA-N 459.485 2.567 0 1 JFAF COc1cc([C@@H]2Oc3cc([C@@H]4Oc5ccccc5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O 169356539 YWWTWUORIVAVBO-VZVHPENPSA-N 450.443 2.952 0 1 JFAF O=S(=O)(c1cc(Cl)c(Cl)cc1Cl)N1N=Cc2oc(Br)cc2B1O 195042132 QQDFSPOTSJZPSS-UHFFFAOYSA-N 458.313 2.728 0 1 JFAF CC(C)Oc1ccc(Nc2nc(=O)n(CCC(N)=O)c(=O)n2Cc2ccc(Cl)cc2)cc1F 200514897 UFFMZHJMYPBKRN-UHFFFAOYSA-N 475.908 2.652 0 1 JFAF CC(C)CC(F)(F)c1cnc2c(c1)N(C(=O)CN1C[C@@H](C)NC[C@@H]1CN1CCOCC1)CC2(C)C 205465909 LFRGOURLHKRMND-TZIWHRDSSA-N 493.643 2.838 0 1 JFAF COC(=O)[C@H]1CC(=O)[C@H](C(=O)OC)C[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587347573 FGPZKRMCKFVLTF-RFVJQGCGSA-N 456.422 2.570 0 1 JFAF CS(=O)(=O)c1ccc([C@@]2(CNC(=O)CCC(=O)O)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587533781 VWJXYUCYFWOCAQ-VWLOTQADSA-N 485.558 2.811 0 1 JFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(S(=O)(=O)NCC(=O)O)cc2)N1 587839283 GIPQOSGLWVYOFN-MLCYQJTMSA-N 457.321 2.575 0 1 JFAF O=C(NCc1ccc(S(=O)(=O)c2cccc(OC(F)(F)F)c2)cn1)c1cnc2nccn2c1 1772571629 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N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)C(=O)c1nc2ccccc2s1 13526068 HXZRXFMFWPBVCY-OALUTQOASA-N 492.605 2.532 0 1 JFAF C[C@]1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(c2cccc(C(=N)N)c2)=NO1 13799339 WTULADZJJBGGRF-XMMPIXPASA-N 477.546 2.807 0 1 JFAF COc1ccc([C@H](NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)Nc2ccccc2)cc1 27102800 VSXPKEAEKKFCQL-GOTSBHOMSA-N 485.562 2.775 0 1 JFAF CN1CCc2c(sc3ncn(CCN4CCN(c5cccc6ncccc56)CC4)c(=O)c23)C1 28530335 QDKHAYSBQKAJRQ-UHFFFAOYSA-N 460.607 2.816 0 1 JFAF CC(=O)c1ccc(NC(=O)N[C@@H]2CO[C@@H]3[C@@H](OC(=O)Nc4ccc(C(C)=O)cc4)CO[C@@H]32)cc1 36363186 TZNOIXXTILSVSK-CIAFKFPVSA-N 467.478 2.997 0 1 JFAF biogenic COc1ccc([C@H]2CN=C3C(=O)c4c(c(CCN)cn4S(=O)(=O)c4ccc(C)cc4)C(=O)[C@H]32)cc1 49708794 YWYCAOZGLBMZRB-IRLDBZIGSA-N 491.569 2.777 0 1 JFAF O=C(Cn1c(=O)ccn2nc(C(F)(F)F)cc12)Nc1scc(Br)c1-c1ncn[nH]1 72179910 SYSMFXCWULAWTA-UHFFFAOYSA-N 488.249 2.763 0 1 JFAF CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccccc1 82235495 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JFAF O=C1[C@@H](NS(=O)(=O)c2cc3ccc(Cl)nc3s2)CCN1Cc1cc2[nH]cccc-2n1 102170598 YMURTOSRHITKIE-AWEZNQCLSA-N 461.956 2.857 0 1 JFAF C=C1CN(Cc2ccc(C(=O)Nc3ccccc3N)cc2)C(=O)c2ccc(C(=O)NCCN)cc21 147419638 HTSSJURKBUYCAX-UHFFFAOYSA-N 469.545 2.879 0 1 JFAF COc1ccc(F)cc1-c1ccnc2[nH]c(C3=C[C@H]4CN(CC(=O)N5CC(O)C5)C[C@H]4C3)cc12 473144862 DWFZADANDXAKHH-DLBZAZTESA-N 462.525 2.916 0 1 JFAF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4cc(CNS(C)(=O)=O)oc4C)[nH]c3c2)cc1 586946319 VCDPZHMUFYXMPM-UHFFFAOYSA-N 490.563 2.990 0 1 JFAF COc1cccc2c3c(cnc12)CCN[C@@]3(C)c1c(C)[nH]c(C(=O)NCC(OC)OC)c1C 963032391 IPHDDYDHYWRXSU-VWLOTQADSA-N 452.555 2.946 0 1 JFAF CNC(=O)c1cnc(Nc2ccc(N3CCOCC3)cn2)cc1Nc1ccccc1S(C)(=O)=O 1857571400 SLYPRMCRZILHIR-UHFFFAOYSA-N 482.566 2.564 0 1 JFAF COCCNC(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)CSC)nc3[C@H](C)[C@H]2[C@H]1O 2356317992 HVBGXWNWUYOCJK-MMAKBPRVSA-N 469.673 2.896 0 1 JFAF COc1ccc(-n2nnnc2[C@H](C2CC2)N2CCC3(CC2)C(=O)NCN3c2ccccc2)cc1 95599838 FFQJJSWZCARFAD-QFIPXVFZSA-N 459.554 2.551 0 3 JFAF Cc1ccc(CCC(=O)N[C@H]2N=C(c3ccc(C(N)=O)cc3)c3ccccc3N(C)C2=O)cc1 3973242 NSECBPWQQSSIFZ-SANMLTNESA-N 454.530 2.983 0 1 JFAF CN(C)c1ccc(C2=NO[C@H](c3cc(Br)ccc3F)[C@H]2C(=O)NCCOCCO)cc1 4039605 BVCDGWPDVLBWKT-PZJWPPBQSA-N 494.361 2.871 0 1 JFAF CCOP(=O)(CC(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N[C@H](CO)CC(C)C)OCC 4500110 ZOKDZQSQNDGOHT-BDTNDASRSA-N 498.557 2.962 0 1 JFAF COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCCN4CCOCC4)CC(=O)N23)c1 26771876 UVPVHIDAUUAGPM-SQHAQQRYSA-N 488.588 2.584 0 1 JFAF biogenic NC(=O)Cc1c(C(=O)NN2CCOCC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1 43195722 AZRTYGZMNIRFGH-UHFFFAOYSA-N 474.348 2.851 0 1 JFAF CCCCOCCOC(=O)[C@H](CSCNC(C)=O)NC(=O)c1coc(-c2ccccc2C)n1 82071250 LZXXBBPTNHFXTF-FQEVSTJZSA-N 477.583 2.935 0 1 JFAF CCCC[C@@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2c(C)cc(C)cc2C1=O 82165357 OSBWJRYYXLSXFT-HYBUGGRVSA-N 472.630 2.731 0 1 JFAF Cc1cc(C(=O)Nc2cccc3c2O[C@H](CN(C)CC2CC2)[C@H](C)CN([C@@H](C)CO)C3=O)n(C)n1 95850500 XBPMTYPIIKAMNA-WLENULPWSA-N 483.613 2.543 0 1 JFAF O=C1c2ccccc2C(=O)N1C[C@@H]1c2ccccc2CCN1C(=O)[C@@H]1CCCC[C@@H]1c1nnn[nH]1 98208040 ADUCXORFAZLUAN-NNMXDRDESA-N 470.533 2.896 0 1 JFAF in-vitro CCc1[nH]c2nc(Sc3cnc4ccc[n+]([O-])c4c3)nc(N3C[C@H]4[C@H](N)[C@H]4C3)c2c1Cl 103087447 UWSFZWLFIGDKLA-FVGIMDHTSA-N 453.959 2.900 0 1 JFAF CCOC(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2cc(OC)c3ccccc3n2)CC1 142301908 JCUKUFKZPAIEFL-QHCPKHFHSA-N 490.560 2.885 0 1 JFAF NC(=O)n1cc(NC(=O)N2[C@H](C(=O)NCCCOC(F)(F)F)C[C@H]3C[C@H]32)c2ccccc21 149357143 UICCAUZFBBWZSH-LYRGGWFBSA-N 453.421 2.606 0 1 JFAF COc1ccc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C2(C)COC2)cc1 207341590 WLJQSXYYHROJAH-QHCPKHFHSA-N 465.506 2.632 0 1 JFAF CCOc1ccc(Cc2cc([C@@H]3O[C@H](/C=N/OCCOC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1 219005371 REKILZOPUZLSNK-JQWBMGLHSA-N 479.957 2.501 0 1 JFAF CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@H]1c1ncccc1Cl 961950863 NAPOJXBTPFGFQA-FIXSFTCYSA-N 492.963 2.516 0 1 JFAF CSc1nnc(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)o1 1857763501 ZEGQQJIAVFIUBC-UHFFFAOYSA-N 459.503 2.601 0 1 JFAF O=C(NC[C@@H]1O[C@@H](Cc2cc(COc3ccccc3)on2)CC[C@@H]1O)c1ccc2c(c1)OCO2 2356298472 FQGPEDHAJKTDCU-IZIIKQMZSA-N 466.490 2.863 0 1 JFAF C[C@H](C(=O)NCc1cc(F)cc(F)c1)[C@@H]1CC[C@]2(C)CC[C@H](NS(C)(=O)=O)[C@H](C)[C@@H]2[C@H]1O 2356305578 OKSPJCYBMWLNPO-BBLWCZNLSA-N 472.598 2.958 0 1 JFAF COc1cc([C@@H]2Oc3cc4c(c(O)c3C[C@@H]2O)C[C@H](O)[C@@H](c2ccc(O)cc2)O4)cc(OC)c1O 2356393980 ZKYFKCRMBDFXAW-SSQYTKQRSA-N 482.485 2.895 0 1 JFAF CC(=O)[C@]1(O)CC[C@@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)C=C(C)C(C)C)[C@]12C 2356617245 VWLXIXALPNYWFH-PFAYSIIVSA-N 490.637 2.984 0 1 JFAF Cc1cccc(N(C)C(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCCCC4)cc32)c1 8589688 KIWBBRREYMWZRM-UHFFFAOYSA-N 471.579 2.948 0 3 JFAF COc1ccccc1Cn1[nH]nc2c(=O)nc(C3CCN(C(=O)c4ccc(C)cc4)CC3)nc1-2 100474516 VUDQEIJLVGVDEK-UHFFFAOYSA-N 458.522 2.851 0 3 JFAF CNC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 765376 BKXBRSFODGOCGZ-NRFANRHFSA-N 486.613 2.540 0 1 JFAF CC[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NC[C@@H](O)c1ccccc1 27329926 CZZWUFZBGQIPTE-YTFSRNRJSA-N 497.592 2.641 0 1 JFAF in-vitro COC(=O)c1ccc(N2CCN(C(=O)[C@@H]3C[C@@H]4Cc5c(cccc5OC)C[C@H]4N(C)C3)CC2)cc1 28950378 QETHHTIQYKOZBM-TZBSWOFLSA-N 477.605 2.866 0 1 JFAF CCn1c(N)c(C(N)=O)c(=O)c2cnc(Nc3ccc(C4CCN(C5CC5)CC4)cc3OC)nc21 72315788 OZDVPNHYRHYNDJ-UHFFFAOYSA-N 477.569 2.587 0 1 JFAF O=C(NC1[C@H]2CC3C[C@@H]1CC(O)(C3)C2)c1cnc(NC2CCS(=O)(=O)CC2)nc1C1CCCC1 95573315 BIIUTJISTLJLED-YLQNILIOSA-N 488.654 2.793 0 1 JFAF C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2O[C@@H]1CN(C)C 95854693 DAASAZQYGRCLHA-GCKMJXCFSA-N 496.029 2.923 0 1 JFAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2CCc2ccccc2)O1)NCc1ccc(F)cc1 95884941 UDXHVSCNWSIWRK-OJJQZRKESA-N 456.558 2.684 0 1 JFAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)Nc3ccccc3F)O[C@@H]1CO2 95889138 QPRSMKFPHGSXST-QGCDCVKKSA-N 485.512 2.820 0 1 JFAF C[C@@H](NC(=O)C[C@H]1CC[C@@H](NC(=O)Nc2ccc3c(c2)OCO3)[C@@H](CO)O1)c1ccccc1 95908129 IDXOYAHYVHCYJQ-CIVUBGFFSA-N 455.511 2.713 0 1 JFAF COc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2S(=O)(=O)C2=N[C@@H](C)C=N2)[C@H](CO)N3C)cc1 100134916 AVJHOOYWVUMNCW-DBQYASPZSA-N 468.579 2.695 0 1 JFAF O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN([C@H]2CC[C@@](O)(c3ccccn3)CC2)C1 101469104 DEVTYEWCSUXPPX-REHUZNOOSA-N 490.526 2.851 0 1 JFAF Cc1cnc([C@]2(O)CC[C@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)s1 101588058 PVKLPNYROFLCPO-LBZQVFOQSA-N 496.555 2.831 0 1 JFAF O=C(Nc1nc(OC(F)F)cc(OC(F)F)n1)NS(=O)(=O)c1sccc1COCCF 103197974 AMRHUPAHAAPOOA-UHFFFAOYSA-N 492.404 2.737 0 1 JFAF Cn1cccc1C(=O)N1CCN(C(=O)Nc2ccc(N3CC[C@H](CCn4cncn4)C3)cc2)CC1 112968362 SHMGBVYQEIXSFM-HXUWFJFHSA-N 476.585 2.523 0 1 JFAF CN(C)c1ccc([C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)C[C@H]2N)cc1 136167764 IVLRZGQOMWJGOW-FXAWDEMLSA-N 451.502 2.566 0 1 JFAF CCNC(=O)Nc1nc2cc(-c3cnc([C@@]4(O)CCOC[C@H]4O)nc3)cc(-c3ccccn3)c2s1 144645364 ATYNSBMLNCXTPH-NTKDMRAZSA-N 492.561 2.926 0 1 JFAF CO[C@@H]1COCC[C@@H]1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)OC(C)(C)C)C1 150160366 MQMJOHLMFHVIKV-YPPVKOAUSA-N 463.619 2.549 0 1 JFAF COc1ccc(Cc2nc(NC3=NC(=O)N(C)C3=O)n(C)c2Cc2cc(O)c(OC)c(OC)c2)cc1 238782784 MXNMZUSZUNSOGO-UHFFFAOYSA-N 493.520 2.736 0 1 JFAF O=C(OC1([C@H]2COC[C@@H](C3CC3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1[C@H]2CC[C@H]1CNC2 253679022 QQKWKZUQBNKCOL-JYAXBFRTSA-N 496.029 2.614 0 1 JFAF COc1cc(O)c2c(c1)C=CCC(=O)NCCCOCCCNC(=O)CCC[C@H](C)OC2=O 299806985 OCJVBMRZQOSPOK-KRWDZBQOSA-N 462.543 2.563 0 1 JFAF COc1cc(C(=O)NCc2cn([C@]3(C(C)C)Oc4cc5oc(=O)ccc5cc4C3=O)nn2)ccc1O 473090062 UPBVNEKEUGAOJI-RUZDIDTESA-N 490.472 2.613 0 1 JFAF CN1C(=O)N(CCCC[C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C(=O)[C@H]2[C@H]1N=CN2C 587586749 JIUXOAKNZCMRMN-PPPZIOFZSA-N 492.532 2.845 0 1 JFAF Cc1c(O)ccc2c1[C@@](Cn1nnn(-c3ccccc3Cl)c1=O)(C(C)(C)C)N[C@H](C(=O)O)C2 963475067 ZVJYZWYPOVBDEC-HJPURHCSSA-N 471.945 2.637 0 1 JFAF COc1cc2[nH]c(=Nc3cccc(S(N)(=O)=O)c3)[nH]c(=NCc3cccs3)c2cc1OC 1857551804 GSMZVFVZMXTCLL-UHFFFAOYSA-N 471.564 2.555 0 1 JFAF O=C1C[C@](O)(C(F)(F)F)c2c(n[nH]c2C2CCN(c3cc(C(F)(F)F)ncn3)CC2)N1 1857581256 PVTJYVCWRZKVSB-OAHLLOKOSA-N 450.343 2.695 0 1 JFAF CN(C)C/C=C/C(=O)N1CCC[C@H](NC(=O)c2n[nH]cc2NC(=O)c2c(Cl)cccc2Cl)C1 1857606448 RINYUPDJHPNATN-KVEVGEHQSA-N 493.395 2.807 0 1 JFAF CSc1cccc(NC(=O)NC[C@@H]2C[C@H]3CCN2C[C@H]3CN2CCN(c3ncccn3)CC2)c1 2356675809 FXGIQJBRWHWKIR-SJBKTWHCSA-N 481.670 2.853 0 1 JFAF CCCn1c(=O)c2[nH]c(-c3cnn(Cc4nc(-c5ccccc5)no4)c3)nc2n(CCC)c1=O 3838252 BVWSIHNUHWGLEX-UHFFFAOYSA-N 460.498 2.668 0 1 JFAF CCOc1ccccc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4044776 JDDYBDKSLUFTCO-BFMBIBTESA-N 464.566 2.980 0 1 JFAF COc1cc([C@@H]2OC(=O)[C@H]3[C@H](c4cc(OC)c(OC)c(OC)c4)OC(=O)[C@@H]23)cc(OC)c1OC 5808589 CXVHFGPMGPBZMK-ZRNYENFQSA-N 474.462 2.867 0 1 JFAF COC(=O)[C@H]1[C@H]2C[C@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@H](OC(=O)CC(C)=O)[C@@H]1OC 17148707 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JFAF C[C@H](NS(=O)(=O)c1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1)C(=O)O 587610402 XRFKKDCXSWLXBL-VCHGGQOGSA-N 469.471 2.847 0 1 JFAF COc1c(CC(=O)O)c(CC(=O)O)c(OC)n1-c1cc(Br)cnc1Br 587940419 OUDAQWFAPNCQBB-UHFFFAOYSA-N 478.093 2.669 0 1 JFAF COc1ccccc1N1CC[C@@H]2CN(CCCSc3nnc(-c4cnccn4)n3C)C[C@@H]21 653725012 JOHOQMIETZSDOL-XLIONFOSSA-N 451.600 2.974 0 1 JFAF COc1cc(N2CCC3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C2=O)ccn1 1772573828 NKEFKGGAZSWXRD-NRFANRHFSA-N 451.523 2.622 0 1 JFAF OC[C@H]1O[C@H](c2ccc(Cl)c(Cc3ccc(O[C@@H]4C[C@@H]5C[C@@H]5C4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O 1772604003 WDBIPGHUEJEKTC-KYLGGORUSA-N 460.954 2.623 0 1 JFAF NCCCNCCCCNCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)/C=C/c1ccccc1 1857562180 JLHNNIALZUDMPM-OXVFXORMSA-N 485.717 2.970 0 1 JFAF CC(C)C[C@@H](NC1CCCCC1)C(=O)N1C[C@@H](O)C[C@H]1C(=O)NCc1ccc2c(=N)[nH]ccc2c1 1911576280 IZTUEDHPXYDBID-QTJGBDASSA-N 481.641 2.562 0 1 JFAF O=C(C[C@H]1CC[C@@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1)NCc1ccc(Cl)c(Cl)c1 95599954 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49034041 NMOAPABPZXEQNM-AREMUKBSSA-N 463.534 2.917 0 1 JFAF COC[C@H]1O[C@H](OCc2ccc3ccccc3c2)[C@H](NCCN)[C@@H](OCc2ccccc2)[C@@H]1O 64415821 VDFLDYAKJSIMLZ-ACFIUOAZSA-N 466.578 2.591 0 1 JFAF CCc1ccc(S(=O)(=O)N2CCN(c3cc(OC)cc(OC)c3)C[C@@H]2C(=O)NCC2CC2)cc1 71317491 ZMFGUCKSEZNRLD-XMMPIXPASA-N 487.622 2.672 0 1 JFAF CS(=O)(=O)NCc1c(-c2ccc[nH]c2=O)c2cc(Cl)ccc2n1Cc1ccnc(N)c1 73221727 PZHPTEYUHGZUKT-UHFFFAOYSA-N 457.943 2.725 0 1 JFAF O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N1CCN(Cc2ccc(C(=O)O)cc2)CC1 95585763 JBYCHCBLMOJMDJ-UHFFFAOYSA-N 453.583 2.752 0 1 JFAF CCCN1C[C@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3cnccn3)cc2OC[C@@H]1C 95680920 UDYWKTSHZHHIHT-IUKKYPGJSA-N 469.586 2.945 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CC2)Oc2cc(Br)ccc2S1(=O)=O 95732851 NQKVBKPKEYEFNC-QWQRMKEZSA-N 461.422 2.560 0 1 JFAF O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(OCCNCCO)c(-c2cncnc2)c1 205922786 YOZVHPXVZXYZOH-UHFFFAOYSA-N 463.416 2.650 0 1 JFAF Cc1ncc(CNS(=O)(=O)c2ccccc2-c2ccc(-c3cnc(N)cn3)c(F)c2)c(N)n1 224791537 KJSQUSWQMZNELG-UHFFFAOYSA-N 465.514 2.691 0 1 JFAF C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1[C@H](C)CC 299876189 FFLUUXLRVNZUEJ-ZPMCFJSWSA-N 491.032 2.932 0 1 JFAF O=S(=O)(NC[C@H]1CCCO1)c1ccc(-c2nc3cc(S(=O)(=O)C(F)(F)F)ccc3[nH]2)cc1 586945974 FBOLTNORPWWSOY-CYBMUJFWSA-N 489.497 2.981 0 1 JFAF COc1cc2c(N)nc(N3CCN(C(=O)C[C@@H]4CCN4)C[C@@H]3c3ccccc3)nc2c(F)c1OC 1772583885 QZYAVMCERQILPE-FUHWJXTLSA-N 480.544 2.510 0 1 JFAF COC(=O)CCNC(=O)[C@H]1CC[C@@H](NC(=O)c2cc(Br)c(Br)[nH]2)CC1 1772607573 VOHWMHHHFGKKBW-AOOOYVTPSA-N 479.169 2.508 0 1 JFAF CCS(=O)(=O)CC1=C(C(=O)OC)[C@@H](c2ccc(F)cc2Cl)NC(c2ccccn2)=N1 1772626750 XJLIOPATJHZRTL-GOSISDBHSA-N 451.907 2.827 0 1 JFAF NC(=O)c1cccc2c(=NCc3c(F)cccc3C(F)(F)F)[nH]c(=NCc3ncc[nH]3)[nH]c12 1857757381 WVBRKMGMFROGAG-UHFFFAOYSA-N 459.407 2.678 0 1 JFAF CCCS(=O)(=O)NC[C@@H]1C=C(C)[C@@H](CC(=O)N2CCN(C3=CC=C[CH]N3)CC2)C[C@H]1C(C)C 2356850801 PWBGDWOTNJRXHA-VJBWXMMDSA-N 477.695 2.867 0 1 JFAF CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC(N4CCCCC4)CC3)c21 2456178 KSTQIBVEDUHITL-UHFFFAOYSA-N 470.433 2.997 0 1 JFAF COc1ccc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)c(OC)c1OC 4053223 PXBWWPCBUASLLY-SLYNCCJLSA-N 467.522 2.589 0 1 JFAF CCCCNC(=O)c1nn(-c2ccc(F)cc2)c(OC[C@@H](O)C[C@@H](O)CC(=O)O)c1C(C)C 14967962 XOBBTLVBHHPPRH-MSOLQXFVSA-N 465.522 2.630 0 1 JFAF C[C@@H](C(=O)N[C@H](CO)c1ccccc1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21 28824892 MTPJBVCVEZMXMP-YJGRUCBDSA-N 457.530 2.973 0 1 JFAF O=C(O)C[C@H](Cc1cc(OCCc2ccc3c(n2)NCCC3)n(CCO)n1)c1ccc2c(c1)OCO2 34177055 QFUAOXPDMSSGEO-IBGZPJMESA-N 494.548 2.780 0 1 JFAF CCCCO[C@H]1C[C@@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)CCNC(=O)OCc2ccccc2)C1 82207547 AURHAMHMTLJDJC-BJESRGMDSA-N 489.613 2.509 0 1 JFAF CN1CCN(C(=O)C[C@H]2C[C@H]3c4cc(NC(=O)Nc5ccccc5F)ccc4O[C@H]3[C@H](CO)O2)CC1 95900023 VLPDSNLVMNITGA-LBEPQCADSA-N 498.555 2.628 0 1 JFAF CCOc1cc(CN2CCN(c3ccc(C(=O)NC)cc3C)CC2)cc2c1O[C@H](C)C(=O)N2 96274099 JSXWZGIORINZQT-QGZVFWFLSA-N 452.555 2.795 0 1 JFAF CNC(=O)Nc1ccc(-c2nc(N3C[C@@H]4CC[C@H](C3)O4)nc3c2C(=O)N(C)CC(C)(C)O3)cc1F 205330253 WPBZYFDKUJCZOE-GASCZTMLSA-N 484.532 2.645 0 1 JFAF CNC(=O)Nc1ccc(-c2nc(N3[C@H]4CC[C@H]3COC4)nc3c2C(=O)N(C)CC(C)(C)O3)cc1F 205330325 QZNXYQPWMWJBHO-GJZGRUSLSA-N 484.532 2.645 0 1 JFAF CO[C@H]1CO[C@H](c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)CC[C@H]1N 205648119 ZUQMFIJENVDQFJ-SNPRPXQTSA-N 478.525 2.850 0 1 JFAF O=C(O)C1CN(Cc2cc(Cl)c(-c3nc(N4CCN(C(=O)C5CCCC5)CC4)no3)cc2F)C1 299837926 STZOUPXERQYDJW-UHFFFAOYSA-N 491.951 2.884 0 1 JFAF COc1cc(OC)c2[nH]c([C@H](NS(=O)(=O)c3ccc(CNC(C)=O)cc3)C(C)C)nc2c1 586932151 BNKLDILWSKDMQO-HXUWFJFHSA-N 460.556 2.892 0 1 JFAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1nn(C)cc1I 587867951 SGLJNDCFMIOOEW-UHFFFAOYSA-N 477.184 2.999 0 1 JFAF CC(=O)N[C@H](c1nnc(C[C@H]2SC(=O)NC2=O)o1)c1nc2ccc(-c3ccc(F)nc3)cc2o1 1772580772 CQSRTSAQLLUAAH-PBHICJAKSA-N 482.453 2.532 0 1 JFAF CC(C)N=c1[nH]cc(C(=O)N(C)CCN(C)C)nc1N1CCC(Oc2ccc(F)cc2F)CC1 1857592324 QXJXTGIUKCRPNA-UHFFFAOYSA-N 476.572 2.678 0 1 JFAF CN1CCN(CCC(=O)N=c2cc(-c3ccc(CN4CCOCC4)cc3)[nH]c3ccc(F)cc23)CC1 1857597128 BJKYCHMHOLDWIR-UHFFFAOYSA-N 491.611 2.871 0 1 JFAF O=C(O)c1ccc(CN2CCC[C@@H](O)[C@@H](NC(=O)c3ccc(OCCN4CCCC4)cc3)C2)cc1 2356837917 LOKUBUHOAMTPTH-LOSJGSFVSA-N 481.593 2.615 0 1 JFAF NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@]1(O)c2ccccc2-c2ncccc21 13641369 VUAPYCRJLHPJMB-BKMJKUGQSA-N 476.964 2.717 0 1 JFAF O=C(NCCCOc1ccc2nc3[nH]c(=O)[nH]c3cc2c1)N1CCN(Cc2ccccc2)CC1 26989477 RLOJJOHSNSPOOA-UHFFFAOYSA-N 460.538 2.701 0 1 JFAF N=C1N(C2CCCCC2)CCN1S(=O)(=O)c1ccc(CCNC(=O)c2ccccn2)cc1 28092524 HAFCEUFNBVSTOT-UHFFFAOYSA-N 455.584 2.628 0 1 JFAF Cc1ccc([S@](=O)/C=C/C2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cc4cccs4)[C@H]3SC2)cc1 29343310 LHOKLULAHPMUPY-NSZBPYAZSA-N 488.612 2.659 0 1 JFAF CC(=O)O[C@@]12C=C(C)[C@@H]([C@H](C)C1)[C@H]1C(=O)N(OCCCN3CCN(c4ccccc4)CC3)C(=O)[C@@H]12 40407969 TWMICGSNKYQXQR-GUDIYSKTSA-N 481.593 2.649 0 1 JFAF O=C(O)C[C@@H](NC(=O)CCCC(=O)Nc1ccc2c(c1)CNCC2)c1ccc2c(c1)OCO2 62224192 SDTYJAQHROYESA-LJQANCHMSA-N 453.495 2.502 0 1 JFAF CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1Cc1ccccc1 82166562 IDQCIHTXNSFADN-JWQCQUIFSA-N 492.620 2.618 0 1 JFAF CO[C@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H](C)N(C(=O)C2CCCC2)C[C@@H]1C 95679172 SZILYABJVRCWHA-JKSBSHDWSA-N 495.642 2.581 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(Cc2cncnc2)C[C@@H]1C 95691401 SADWOVYOXJOVIV-HOOSLVGPSA-N 481.597 2.831 0 1 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3F)cnc2O[C@H]1CN(C)C(=O)c1cnccn1 95735596 YCBIAWRDDHRJGU-QZMQVMSPSA-N 493.539 2.670 0 1 JFAF CNC[C@H]1Oc2ccc(NC(=O)Nc3ccc(F)cc3)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C 95837513 XWWJNUKJYPTBSW-ZMPRRUGASA-N 458.534 2.838 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2ccc(NC(=O)NC3CCCCC3)cc2CC1=O 95853968 GRXMASAGBVTMQU-IEGUWTFLSA-N 460.619 2.851 0 1 JFAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2cccc(Cl)c2)O1)Nc1nccs1 95886634 XGIFEUMLLFUFSG-HCXYKTFWSA-N 451.976 2.935 0 1 JFAF O=S(=O)(N[C@H]1CC[C@@H](CCn2cc(-c3cccc(F)c3)nn2)O[C@@H]1CO)c1ccc(F)cc1 95904445 ARPSUKGVSUSPPN-RCZSKKKRSA-N 478.521 2.500 0 1 JFAF CC(C)[C@H]1C(=O)Nc2cc(S(=O)(=O)NCc3ccccc3)ccc2N1C(=O)CN1CCCCC1 96283458 KMTXSWUBKJXAHO-DEOSSOPVSA-N 484.622 2.961 0 1 JFAF CN1CCN(Cc2ccc(-c3cn4c5nc(ncc35)NCCCCC(=O)NCCC4)cc2)CC1 143755848 RYOJEPUQWYYQQK-UHFFFAOYSA-N 461.614 2.948 0 1 JFAF in-vitro COC(=O)[C@@]1(CCSC)N[C@H](c2ccc(O)cc2)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21 169354911 NKHFTZBGCLGXNM-ZQAYVECASA-N 458.511 2.646 0 1 JFAF CCn1ncc(NC(=O)c2nc(-c3ccccc3F)sc2N)c1N1CC[C@@H](N)[C@H](OC)CC1 209925580 RVZWHRUSPNOLKT-NVXWUHKLSA-N 473.578 2.943 0 1 JFAF O=C1CC[C@]2(O)[C@H]3Cc4ccc(Oc5nnnn5-c5ccccc5)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5 299816187 SSAIAGQCSVOGMK-IBOXJRJNSA-N 485.544 2.588 0 1 JFAF CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 299883282 RAZQIBUWYBPAGH-AXEXITJUSA-N 455.467 2.939 0 1 JFAF COc1cc(OC)c2c(c1)C(=O)N(C)C(=O)[C@@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 587762319 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Cc1nc2cnccc2n1CC1CCN(C(=O)CN(CC(C)C)S(=O)(=O)c2ccc(N)cc2)CC1 13863948 XVKBESXAVSYXAS-UHFFFAOYSA-N 498.653 2.907 0 1 JFAF Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)NCC4CCCCC4)CC3)ccc2s1 22932366 ZDOBKMBMXXOPAE-HXUWFJFHSA-N 460.644 2.659 0 1 JFAF CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)[C@H]1C(=O)OCC(=O)NCc1ccc(F)cc1 23230885 QOJHTSSHGFKVIN-QOJBNDRUSA-N 462.474 2.719 0 1 JFAF NC[C@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@@H]1c1ccc(N)cc1 27420929 WDJPZXPQVJRIGU-SWLSCSKDSA-N 469.492 2.656 0 1 JFAF C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(-c2nnn[nH]2)cc1 43060116 PUPPQMKIIHTAGP-GFCCVEGCSA-N 470.452 2.924 0 1 JFAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(Cc1ccccn1)[C@H](C)CO2 95693870 FQDNKYOBJJPTQR-IECBHUPTSA-N 484.597 2.673 0 1 JFAF CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1ccncc1)O2 95823539 KQAWHVHJNCBECU-RLSLOFABSA-N 497.640 2.893 0 1 JFAF COC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3C(=O)N2C)O1 95893185 QOIMCQVGUSYUFV-BSIFCXSSSA-N 492.525 2.570 0 1 JFAF COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N[C@@H](C)c3ccccc3)O[C@@H](CO)[C@@H]1O2 95902081 ALLGXHRZPBERLG-ZSIZCVMNSA-N 454.523 2.533 0 1 JFAF COC12C[C@H]3CC(O)(C[C@H](C1)C3NC(=O)C(C)(C)N1CCN(c3ccc(C(F)(F)F)cn3)CC1)C2 100066002 USFMKLHCABIQLE-PQTKHDBUSA-N 496.574 2.826 0 1 JFAF COCCOc1ccc(OC)c(-c2ccc(OC3CN(C(=O)Nc4cccnn4)C3)nc2)c1 114004483 YNZXNGQXSSMPCL-UHFFFAOYSA-N 451.483 2.868 0 1 JFAF Cn1cc(-c2cn(-c3ccnc4c3c(C(F)(F)F)nn4-c3ccc(C(N)=O)c(N)c3)cn2)cn1 169703560 OMAZCIQFZPLTSU-UHFFFAOYSA-N 467.415 2.707 0 1 JFAF CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCc2cc(F)ccc2[C@H]1C(=O)Nc1c(F)cccc1F)C(C)C 211027456 BWSRUACPTLNELP-FSJXIACGSA-N 490.526 2.917 0 1 JFAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc([C@H](O)C(C)(C)CO)[nH]c4c3)cc2)CC1 586901464 QACNBXSBTJMDGH-QFIPXVFZSA-N 451.571 2.615 0 1 JFAF CCCN[C@@H]1NCC[C@H](C(=O)OCC)[C@@]12N[C@@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12 963201205 YDVSSFWXQPEFKS-KRVNLHHGSA-N 477.911 2.651 0 1 JFAF O=C(O)CC[C@@]1(CCC(=O)c2ccc(Cl)cc2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963209461 XCXPRSHFAPFZHN-XFAGBWLFSA-N 484.940 2.544 0 1 JFAF COc1cc(C(=O)N[C@H](c2nc(C(=O)N3CCC(N)CC3)cs2)C(C)C)cc(OC)c1OC 1772607792 JPKCNVXEVFQVCQ-IBGZPJMESA-N 476.599 2.859 0 1 JFAF CN(C)c1cc(N2CCC(c3[nH]nc4c3[C@@](O)(C(F)(F)F)CC(=O)N4)CC2)nc(C(F)(F)F)n1 1857544373 AJUCURXNUZQREU-QGZVFWFLSA-N 493.412 2.761 0 1 JFAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@@]3(O)[C@@H]4CC=C5C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@]1(O)[C@H]2C 2356648147 PALNVKJXLYYHQJ-CNSJKGNMSA-N 462.627 2.915 0 1 JFAF COc1cc(SC)ccc1C(=O)N[C@@H]1CCN2C(=O)[C@H](Cc3ccc(Cl)cc3)NC(=O)[C@@H]2C1 25210719 UOTLIECMUVFCPQ-UXPWSPDFSA-N 488.009 2.901 0 1 JFAF biogenic COc1ccc2c(c1)C[C@@]1(C2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O 34827238 RUECLLVDBCIZOB-LEZVGZISSA-N 473.569 2.929 0 1 JFAF CN[C@@H](C)C(=O)N[C@H]1Cc2ccccc2[C@H]2CC[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O 40391831 YKDUDNBQXZHFLC-MMXROVNTSA-N 474.605 2.561 0 1 JFAF COc1ccccc1N1CCN([C@H](C)CN2C(=O)[C@H]3[C@@H](c4ccccc4N3C)N(C)C2=O)CC1 40938929 IBHOBZKHIRDAAI-DQMJNTIXSA-N 463.582 2.659 0 1 JFAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccccc2F)O1)NCc1ccccc1F 95886117 ADKUNERDEGGZRL-JDBUVZGPSA-N 460.521 2.781 0 1 JFAF NC(=O)[C@H](CO)Nc1nc2ccccc2n([C@H]2C[C@@H]3CC[C@H](C2)N3C2CCCCCCC2)c1=O 114709373 YSTQEMAOTSXQDC-IIZPIQPGSA-N 467.614 2.935 0 1 JFAF CCOC(=O)c1ccnc(Nc2nc(-c3ccc(C(C)(C)O)nc3)cc3ncn(C)c(=O)c23)c1 115625358 AHWRHFDJKGRTAS-UHFFFAOYSA-N 460.494 2.933 0 1 JFAF CC(=O)Nc1ccc(C(=O)NCc2noc(-c3c4ccccc4nn3CCn3ccnc3)n2)cc1 117047034 ZLQPRELPPZCGKV-UHFFFAOYSA-N 470.493 2.871 0 1 JFAF OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc4c(cnn4Cc4ccccc4)c3)c2)[C@H](O)[C@@H](O)[C@@H]1O 142229950 NINIOKQSVFLMAP-SEFGFODJSA-N 494.975 2.844 0 1 JFAF O=C1C(=O)N(CCN2C(=O)C(=O)c3cc(Br)ccc32)c2ccc(Br)cc21 217399484 ITJUMZSJFMGFCZ-UHFFFAOYSA-N 478.096 2.970 0 1 JFAF N[C@@](CO)(CCc1ccc(-c2coc(Cc3ccc(F)cc3)n2)cc1)COP(=O)(O)O 299837582 ROWLEXIRBHVEMB-OAQYLSRUSA-N 450.403 2.803 0 1 JFAF Cc1cccc2c1NC(=O)[C@H](C)N([C@@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)C2=O 299881291 NSVPLVHNXIBYSI-HFMPRLQTSA-N 492.620 2.789 0 1 JFAF CC(C)(C)OC(=O)N[C@]1(c2nc3cccc(S(N)(=O)=O)c3[nH]2)[C@H]2CCCO[C@@H]2C1(C)C 587240836 XRXSEAOYPSMTOI-SAZGQGMLSA-N 450.561 2.765 0 1 JFAF CCCN1C(=O)N[C@]2(O)[C@]3(Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c3ccccc3[C@]12O 587595080 OMNLIUIFOPURIY-ZFILCQGISA-N 474.469 2.532 0 1 JFAF COC(=O)[C@]1(CN2C(=O)c3ccccc3C2=O)N[C@@H](C)Cc2cc(Br)c(F)cc21 587762525 SSVHSCFADWBKOS-WIUDPPPLSA-N 461.287 2.787 0 1 JFAF COc1cc(Cl)c(C(=O)Nc2cc(F)c(C(=O)O)c(F)c2)cc1S(=O)(=O)N1CCOCC1 1772583419 MDCKDGAHDBXFRK-UHFFFAOYSA-N 490.868 2.598 0 1 JFAF CN(CCO)C(=O)CN1CC=C(c2[nH]c3ncc(F)c4c3c2CN(C)c2ccc(F)cc2-4)CC1 1772600680 SWAFXDQVRSHLJG-UHFFFAOYSA-N 467.520 2.998 0 1 JFAF CCn1c2c(c(O)nc1=O)[C@H](c1ccc(C)cc1)C1=C(CN(CCc3ccc(O)cc3)C1=O)N2 1772606848 VLSYQVCLFAZVNI-HXUWFJFHSA-N 458.518 2.879 0 1 JFAF CCN1CCN([C@H](c2nc(C(=O)OC)cc3c2[nH]c2ccccc23)c2nnnn2C(C)(C)C)CC1 1857552727 PGHWVGVOMBRMGT-JOCHJYFZSA-N 476.585 2.971 0 1 JFAF O=C(O[C@H]1C=C[C@@H](OC(=O)c2ccccc2)[C@@H](O)[C@@]1(O)OC(=O)c1ccccc1)c1ccccc1 2356586885 RAZWQDHIWXUGNM-IDIXZGLXSA-N 474.465 2.914 0 1 JFAF CO[C@H](CC(=O)O)[C@H](C)C(=O)[C@H](C)C=C(C)[C@@H]1OC(=O)[C@H](O)[C@H](O)C=C[C@H](C)CCC[C@H]1C 2356671332 WCKOGWVWLFJJJX-YENLXOLHSA-N 468.587 2.910 0 1 JFAF CCOc1cccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCN2CCOCC2)c1 4040892 HOHUIIUWMTXKOK-NOZRDPDXSA-N 466.582 2.692 0 1 JFAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2OC)[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4153988 CIQPHZMGQUSKLS-OWSXEPHWSA-N 451.523 2.923 0 1 JFAF CCCCO[C@@H]1C[C@@H](C(=O)NCc2ccccc2N)N(C(=O)CP(=O)(OCC)OCC)C1 4229602 GOTPBYNFCWASBG-QUCCMNQESA-N 469.519 2.937 0 1 JFAF CCc1ccc(C(=O)N[C@H]2[C@@H](C)O[C@@H](n3cnc4c(NC5CCCC5)ncnc43)[C@@H]2O)cc1 13473181 DQWUELZGZCVPDJ-SYEFWCOISA-N 450.543 2.820 0 1 JFAF CC(C)C[C@H](NC(=O)[C@H](Cc1ccc2c(c1)oc1ccccc12)NCP(=O)(O)O)C(=O)O 13805019 UGKGUEDVMKIJFU-ROUUACIJSA-N 462.439 2.837 0 1 JFAF COc1ccc(N2C(=O)[C@H]3[C@@H](CCN3C(=O)N3CCOCC3)N(Cc3ccccc3)C2=O)cc1 25229587 UCSRPDBRBVSXIM-FGZHOGPDSA-N 464.522 2.559 0 1 JFAF biogenic COc1cc2c(c(N3CCN(C)CC3)c1)O[C@@H](C(=O)Nc1ccc(N3CCOCC3)cc1)CC2 34962144 SKOWCFJEXPLGNE-XMMPIXPASA-N 466.582 2.616 0 1 JFAF COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1OCCCCCN 58563557 FWUMPPVHTDCCNN-UHFFFAOYSA-N 485.677 2.794 0 1 JFAF CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)NC(C)(C)C)CC[C@@H](N[C@H]2CCOC[C@H]2F)C1 66097567 YYXLRFDKKPKCMM-RNHWLBMWSA-N 452.615 2.691 0 1 JFAF CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)N2CCCCC2)CC[C@@H](N[C@@H]2CCOC[C@@H]2F)C1 66097579 VQCBZHLQHXTKMC-XMCJCAOWSA-N 464.626 2.789 0 1 JFAF CC[C@@H](C)[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(C)C 82236686 PJINIJIEBLXIIW-CZAAIQMYSA-N 479.021 2.622 0 1 JFAF CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cccc(Cl)c2C1=O 82236702 MOBAVQFLWLAJBE-JTSKRJEESA-N 479.021 2.768 0 1 JFAF COCC(=O)N1CCN(c2nc(C)c3cc(NC(=O)COc4ccc(Cl)cc4)ccc3n2)CC1 84635450 OKSOWONTXQDTDA-UHFFFAOYSA-N 483.956 2.904 0 1 JFAF CCCNC(=O)N(C)C[C@H]1Oc2cc(-c3cccnc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C 95710369 FKKPSSVBFZUYQD-JBYIUTFZSA-N 490.626 2.569 0 1 JFAF CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCc3ccc(F)cc3)O[C@H]1CO2 95888875 PHPSVEROZCRUGL-LSWJPFSZSA-N 469.513 2.871 0 1 JFAF CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)N[P@](=O)(O)CNC(=O)OCc1ccccc1)C(=O)O 98209489 WXJWRPSIWAFMIG-SZMVWBNQSA-N 471.491 2.676 0 1 JFAF in-vitro NCCC[C@@H]1c2c(C(=O)N3CCOCC3)nn(-c3ccccc3)c2-c2ccccc2S1(=O)=O 112940823 MEMYFYGQMMKZMT-HXUWFJFHSA-N 466.563 2.579 0 1 JFAF CCN(CC)C(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3CCCC4)ccc2F)CC1 147986192 CGAKPXWYSLQMHU-UHFFFAOYSA-N 469.561 2.598 0 1 JFAF CC(=O)O[C@@]12C=C(C)[C@H]([C@@H](C)C1)[C@@H]1C(=O)N(CCCCN3CCN(c4ccccn4)CC3)C(=O)[C@@H]12 169370786 IDQWWSHQGMFFLA-FVKFLPKLSA-N 480.609 2.503 0 1 JFAF O=C(C[C@H]1C[C@H]2CC[C@H]1C2)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 253664539 ADZLOUBFGBDJLC-HUUJSLGLSA-N 482.560 2.918 0 1 JFAF CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(F)cc(F)c2[nH]1 586934454 BXJHRFLQVUIZJY-AWEZNQCLSA-N 463.915 2.949 0 1 JFAF Cc1cnc(Cl)c2[nH]c([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nc12 587040430 LJESEQPQRQSXGE-XSWJXKHESA-N 494.065 2.932 0 1 JFAF COC(=O)[C@@H]1CN(Cc2ccccn2)C(=O)[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587760836 MCQHROMXJUCYTI-PYDTXJQDSA-N 462.319 2.544 0 1 JFAF Oc1nc(N2CCN(c3nncs3)CC2)nc(N[C@@H]2CCCNC2)c1-c1nc2ccccc2s1 1772651776 XYIOTXFRMIBZDB-CQSZACIVSA-N 495.638 2.801 0 1 JFAF O=S(=O)(NCCCN=c1nc(-n2ccc3cccnc32)cc[nH]1)c1ccc(Br)cc1 1911586689 GTOVTLXUGBFAQH-UHFFFAOYSA-N 487.383 2.780 0 1 JFAF CC(=C[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1)[C@H](O)[C@H](C)[C@@H](O)CC=CCCC(=O)O 2356875988 ZUNVWLYYRQLPKF-OCUCARKISA-N 451.560 2.530 0 1 JFAF COCCCN1C(=O)[C@H](CC(=O)NCCc2ccccn2)CC(C(=O)N(C(C)C)C(C)C)=C1C 95570255 LQACOCPEDCNAPG-NRFANRHFSA-N 472.630 2.935 0 3 JFAF CN1CCc2[nH]c(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)cc2C1 13584065 AQKVWRPVCFLVSP-UHFFFAOYSA-N 472.998 2.956 0 1 JFAF N=C(N)c1ccc2[nH]c(-c3cc([C@H](CC(=O)O)C(=O)O)cc(-c4cc(N)ccc4O)c3O)nc2c1 14956778 AMGXRQZYBAYPOZ-ZDUSSCGKSA-N 475.461 2.817 0 1 JFAF CCCCn1c(=O)c2c(nc(C)n2S(=O)(=O)c2ccc(OC)c(OC)c2)n(CCCC)c1=O 28238336 PVLQDACSXCMAKH-UHFFFAOYSA-N 478.571 2.523 0 1 JFAF COC(=O)[C@H]1C[C@]2(CN1C(=O)OC(C)(C)C)Nc1cc(OC)c(-c3cnco3)cc1C(=O)N2C 28563619 PFRWTUNRAYXAMT-MWTRTKDXSA-N 472.498 2.726 0 1 JFAF CN(C)S(=O)(=O)Oc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C21CC1 38147694 UYXRWKBJDQYPRT-UHFFFAOYSA-N 457.483 2.910 0 1 JFAF N[C@@H](CC(=O)N1CCCN(C(=O)Nc2ccc(C(=O)O)cc2)CC1)Cc1cc(F)c(F)cc1F 40898644 CSCVBIPFXAAQQP-MRXNPFEDSA-N 478.471 2.828 0 1 JFAF OC[C@H]1O[C@H](c2ccc(Cl)c(Cc3nnc(Cc4ccc(Cl)cc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O 45392270 OTUSTAIHTBKJBP-RECXWPGBSA-N 497.400 2.541 0 1 JFAF OC[C@H]1O[C@@H](n2ncc3c(SC/C=C/c4ccc(Cl)cc4Cl)ncnc32)[C@H](O)[C@@H]1O 48999811 DQSIULHPXHEHRH-MFLIFQSLSA-N 469.350 2.550 0 1 JFAF O=C1[C@@H]2[C@H](C(=O)N1CCN1CCOCC1)[C@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 72114490 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C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)C3CC3)ccc2O[C@H]1CN(C)Cc1ccncc1 95862145 TULYPDHKYFINOR-CEYNDMKZSA-N 480.609 2.711 0 1 JFAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2cc(F)cc(F)c2)O1)NCc1cccc(F)c1 95885680 VKHJBWNHSSKUKF-NEWJYFPISA-N 478.511 2.920 0 1 JFAF COc1ccc(NS(=O)(=O)/C=C/c2c(OC)cc(OCCCC(=O)O)cc2OC)cc1N 96908646 ISPBNPAAGKEJJO-CSKARUKUSA-N 466.512 2.951 0 1 JFAF CC(=O)O[C@]12C=C(C)[C@@H]([C@@H](C)C1)[C@H]1C(=O)N(CCCCN3CCN(c4ccccn4)CC3)C(=O)[C@@H]12 101177545 IDQWWSHQGMFFLA-VGYZFIOTSA-N 480.609 2.503 0 1 JFAF COc1ccc(CCN2C(=O)CC(=O)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1OC 102826538 IYHLSALREGTIFH-UHFFFAOYSA-N 456.495 2.687 0 1 JFAF COC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1C/C1=C/n1cnc2c(N)ncnc21)Oc1ccccc1 136840577 PZIVWEXKLFIBPR-GWGOGDEFSA-N 458.415 2.624 0 1 JFAF O=C(CN1CCOCC1)N1CCC(Oc2ccc(NC(=O)N3Cc4ccccc4C3)cc2)CC1 167029673 LDMGTCGWYWNQGC-UHFFFAOYSA-N 464.566 2.936 0 1 JFAF COc1cc(/C(C)=C/C(=O)N2CCN(C3=NC(=O)[C@@H](c4ccccc4)O3)CC2)cc(OC)c1OC 169346483 SYHRFHLXTIQVSX-AKXFXYSNSA-N 479.533 2.914 0 1 JFAF Cn1ncc(NC(=O)c2nc(-c3cc(F)ccc3F)sc2N)c1N1CC[C@H](N)[C@H](F)CC1 169699331 YEWGVUJHHJQAMK-KGLIPLIRSA-N 465.505 2.922 0 1 JFAF O=C1[C@H]2[C@H]3CC[C@H]([C@@H]2C(=O)N1CCCCN1CCN(c2nccnc2Cl)CC1)[C@@H]1CC[C@H]31 194966447 GNVHTRWGQROSFM-XSEPRYCASA-N 458.006 2.699 0 1 JFAF O=C(NCc1ccc2c(c1)OCO2)[C@@H]1[C@H]2C=C[C@@]3(CN(Cc4ccccc4Cl)C(=O)[C@H]13)O2 250072620 ALGVGJPCAVNZHW-HWXYTADMSA-N 452.894 2.667 0 1 JFAF C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C 255284295 YFIOFUXOTTZTHS-OAAXGKTJSA-N 450.616 2.770 0 1 JFAF COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@H](C)CO)N(C(=O)c3c(-c4ccccc4)noc3C)C2)c1 299873601 AAZIJCRYBOFNPF-ZQMYSKGWSA-N 493.560 2.956 0 1 JFAF COc1ccc2c(c1)C(=O)c1c-2c(N2CCN(C(=O)CNCCCN(C)C)CC2)nc2ccccc12 473126551 UIJLUHVCJFGILF-UHFFFAOYSA-N 487.604 2.645 0 1 JFAF COc1cc2nc([C@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c2cc1F 586935876 JVQOIFIWEODVHR-AWEZNQCLSA-N 475.951 2.818 0 1 JFAF COc1ccc(Cc2nc3cc(Cl)c(Cl)nc3[nH]2)cc1S(=O)(=O)N1CCOCC1 586956761 HALYXQVMFVCBJG-UHFFFAOYSA-N 457.339 2.885 0 1 JFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)N(CC(N)=O)c1ccc(Cl)cc12 587692962 CTSOYPVBUPKXDL-AYLIAGHASA-N 452.711 2.851 0 1 JFAF N=c1[nH]cnc2c3c(n(-c4ccc(NC(=O)Cc5ccc(C(F)(F)F)nn5)cc4)c12)COC3 1857584310 PGULMDNQLKNPLH-UHFFFAOYSA-N 455.400 2.853 0 1 JFAF CNCCOC(=O)C=C1CC[C@@H]2[C@H]([C@H](O)C[C@H]3[C@@](C)(C(=O)OC)[C@@H](OC(C)=O)CC[C@]23C)[C@H]1C 2356398221 WRJOCQMOVOLQJC-DTYBXGJFSA-N 479.614 2.630 0 1 JFAF CSc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@H](NC(=O)[C@H]4CSCN4)C[C@@H]2C(=O)N3)cc1 2356412857 DQYZEESGENUTTL-ZLGUVYLKSA-N 482.631 2.780 0 1 JFAF CC[C@H](C)CCC(=O)O[C@@H]1[C@@H](OC(=O)CCC(C)C)[C@H](O)[C@@H](OC(=O)CC(C)C)O[C@@H]1CO 2356836005 KWBWRZRXYOWOGQ-FIFSXBRRSA-N 474.591 2.740 0 1 JFAF Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(C)C)[C@H](CC(C)C)C(=O)N2 755915 UONLHFMPVHUGNS-GGAORHGYSA-N 472.630 2.585 0 1 JFAF N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)NCCc3cccc4ccccc34)CC2)cc1 26384358 DTQZMKWPJURSOX-UHFFFAOYSA-N 473.581 2.925 0 1 JFAF Cn1nnc(C(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)=C(c2ccc(F)cc2)c2ccc(F)cc2)n1 26824003 VJPNGPAOORMBST-MMKWGKFASA-N 456.449 2.590 0 1 JFAF O=c1ccc(-c2ccccc2)nn1CCCCNC(=S)Nc1ccc(S(=O)(=O)O)cc1 27207981 WEHIKEGEARBGOK-UHFFFAOYSA-N 458.565 2.924 0 1 JFAF Cc1ccc(C(=O)N[C@@H](Cc2ccc(OCC(=O)Nc3ccc(C(=N)N)cc3)cc2)C(=O)O)cc1 29562109 ZGPFWCRCCWULPD-QFIPXVFZSA-N 474.517 2.722 0 1 JFAF O=C(NC[C@H]1C[C@H]2CCN1C[C@@H]2CN1CCN(c2ccc(F)cc2)CC1)c1ccc2c(c1)OCO2 43527387 KPILHRJHQOBHCS-NHCICSSKSA-N 480.584 2.817 0 1 JFAF biogenic CNC(=O)c1ccc([C@H](c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1 58581559 JJDRNYKHCUPAGX-XMMPIXPASA-N 459.598 2.731 0 1 JFAF Cc1cc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N2CCCC[C@@H](N(C)C)CC2)c(C)cc1Cl 73164321 SFSKVPACCPQOLH-UYAOXDASSA-N 497.061 2.640 0 1 JFAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(Br)cnc2O[C@@H]1CN(C)Cc1ccccn1 95729097 OEDWSIANLFRGQV-YZVOILCLSA-N 463.376 2.591 0 1 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)C3CCOCC3)c2O[C@H]1CN(C)CC1CC1 95847471 PAXSRODCTPLIBH-PNCHPQGNSA-N 473.614 2.614 0 1 JFAF CNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4cc(F)cc(F)c4)cc3C(=O)N2C)O1 95893085 RQAOUBOGQGVTCU-HFSMHLIXSA-N 473.476 2.734 0 1 JFAF CNc1nc2ccc(F)cc2n1-c1nc(N2CCOC[C@H]2C)cc(C2([S@@](C)(=N)=O)CC2)n1 96174417 AORKOLDGMLWWPG-FZAOIFNZSA-N 459.551 2.887 0 1 JFAF C[C@H]1C=NC(S(=O)(=O)N2CC[C@@H]3[C@@H](CO)N(C)c4ccc(-c5cccc(F)c5)cc4[C@@H]32)=N1 100135051 CFWOGHDNLYKEBY-YVUMSICPSA-N 456.543 2.825 0 1 JFAF COc1ccc(N2C[C@H](COc3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)OC2=O)cc1 103254682 OQKMPCHIBADXST-RBUKOAKNSA-N 473.457 2.700 0 1 JFAF CC(=O)O[C@H]1C[C@]2(O)[C@H](CC[C@]3(C)[C@H](c4ccc(=O)oc4)CC[C@@]23O)[C@@]2(C)CC[C@@H](O)C=C12 118930142 SOJXCEWHLPYBAF-KXBRHGIQSA-N 458.551 2.819 0 1 JFAF CCO[C@H]1CCN(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)CC[C@@H]1N 169699437 OOVAPIVOFGENFO-HOCLYGCPSA-N 491.568 2.989 0 1 JFAF CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)CC[C@]3(O)[C@H]4C[C@@H]5O[C@@]56CCCC(=O)[C@]6(C)[C@@H]4CC[C@@]32C)C1 257502605 OILCCDVXJXTPHF-PQAWEQQWSA-N 488.621 2.978 0 1 JFAF endogenous,in-man Cc1c(Cl)c(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@@H]3[C@H](C=C(CO)[C@]12O)CC(C)(C)[C@H]3O 257509612 PBSFHHQIJGTBQH-RPDBUCECSA-N 452.931 2.682 0 1 JFAF endogenous,in-man CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)[P@@](=O)(O)C[C@@H](CCc1ccccc1)C(=O)O 263621198 WUDUKXMVLMXYCW-ZNLUXHQJSA-N 490.493 2.506 0 1 JFAF in-vitro C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(S(=O)(=O)NCC(=O)O)cc2)N1 587839284 GIPQOSGLWVYOFN-XTZNXHDOSA-N 457.321 2.575 0 1 JFAF C[C@@]1(c2ccc(OCC(=O)N3CCOCC3)cc2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962766550 OJCYOXGUOJGIRO-OFNKIYASSA-N 462.468 2.833 0 1 JFAF CC(=O)C[C@@]1(C2CCC2)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1 963688136 RJWFPWHBAPVQSQ-JCYRPKCISA-N 450.535 2.775 0 1 JFAF COc1ccc(C=Cc2ccc3c(c2)C(=O)N2CC[C@@H](NC(=O)CSC)[C@H]2C(=O)N3)cc1 2356317119 QMNSVDVLNPYTOO-IRLDBZIGSA-N 451.548 2.880 0 1 JFAF CC[C@H](C)[C@H](C(=O)N[C@@H]1C(=O)N[C@H](C(C)C)C(=O)NC=Cc2ccc(cc2)O[C@@H]1C(C)C)N(C)C 2356675484 XRIQPLRHCLACFW-GPDNFFQDSA-N 486.657 2.792 0 1 JFAF Cc1cc(C)c2c(c1)C(=O)N([C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](C)C(=O)N2 755935 IKGJKYBDSOPMIP-QPPBQGQZSA-N 492.620 2.536 0 1 JFAF CN(C)C[C@@H](CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)N(O)C=O 13471936 YUAGFRRWRZNRHN-AWEZNQCLSA-N 462.446 2.929 0 1 JFAF CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c1ccc(S(C)(=O)=O)cc1 13588294 LKBISSMUJCUZTF-WIYYLYMNSA-N 466.600 2.848 0 1 JFAF COc1cc(Nc2nc(NCc3ccc(CC(=O)O)cc3)n3ccnc3c2C(N)=O)cc(OC)c1 40934726 PFQHUUDPALIKDR-UHFFFAOYSA-N 476.493 2.828 0 1 JFAF CCN(CCC(F)(F)F)C(=O)[C@@H]1CCCN(c2cc(-c3c(N)nn4cccnc34)ncn2)C1 45256868 DWPLJUAHYRWOBJ-CQSZACIVSA-N 462.480 2.786 0 1 JFAF COc1ccc(CN2C[C@@H]3CN(C(=O)C[C@H](N)Cc4cc(F)c(F)cc4F)CCN3C2=O)cc1 64448596 IYARJAZKCYTFBT-MSOLQXFVSA-N 476.499 2.521 0 1 JFAF Cc1cc(C)c2c(c1)C(=O)N([C@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@H](CC(C)C)C(=O)N2 82165245 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C[C@H]1C[C@]2(C)CC(=O)[C@@H]1[C@H]1C(=O)N(OCCCN3CCN(c4ccccc4F)CC3)C(=O)[C@@H]12 101177873 BSIWBLLWIUFSRD-MBEABXJYSA-N 457.546 2.506 0 1 JFAF CN(C)C(=O)c1cc2cc(Nc3nccc(-c4cc(OC[C@H]5CNC(=O)C5)ccn4)n3)ccc2[nH]1 145333482 LBLHMSQGNQDHNB-OAHLLOKOSA-N 471.521 2.980 0 1 JFAF N[C@@H](CCC(=O)Nc1cc(Cl)cc(S(=O)(=O)O)c1O)c1nnc(Cc2ccccc2)o1 214211026 HKRSPQQLYNYRCC-ZDUSSCGKSA-N 466.903 2.685 0 1 JFAF O=C(NCc1ccc(S(=O)(=O)C2CCN(CC(F)(F)F)CC2)cn1)c1cc2ccncc2o1 224982560 JZVXMVWZFLXYLB-UHFFFAOYSA-N 482.484 2.953 0 1 JFAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(N4C[C@@H]5COC[C@H]5C4)c3F)C2)cc1 261173118 UGJOJJAOKLDMGJ-BQBKMSKFSA-N 455.534 2.553 0 1 JFAF Cc1ccc2c(c1)C(=O)C(=O)N2C[C@@H](CO)N1CCN(c2ccnc3cc(Cl)ccc23)CC1 299833486 OVGBAIONFGCMIS-SFHVURJKSA-N 464.953 2.909 0 1 JFAF CN(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@H]1CCCC[C@H]1O)C(=O)c1ccccc1 299875849 DOZXITAMJOLKFX-ZFFYZDHPSA-N 499.652 2.745 0 1 JFAF COc1ccc(/C=C\Cc2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)c(OC)c1 587929342 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Cc1ccc2ncc(C(=O)N3CCN(C(=O)C4CC4)CC3)c(N3CCC4(CC3)OCCO4)c2c1 1857758900 KZIDJASUTMKIBJ-UHFFFAOYSA-N 464.566 2.581 0 1 JFAF O=C(N[C@@H]1CCN2C(=O)c3cc(-c4ccc(Cl)cc4)ccc3NC(=O)[C@@H]2C1)[C@H]1CSCN1 2356315530 INMONPRNQZPCBW-AHRSYUTCSA-N 470.982 2.711 0 1 JFAF CC=C(C)C(=O)O[C@@H]1C[C@@]2(OC(C)=O)O[C@@]1(C)CCC1=C(COC(C)=O)C(=O)O[C@H]1C=C2C 2356687704 YJALUVZAAUZICK-QEFHDYNCSA-N 462.495 2.828 0 1 JFAF Cn1cccc1C(=O)N[C@@H]1C[C@H]2C(=O)Nc3ccc(C=Cc4ccc(O)cc4)cc3C(=O)N2C1 2356872844 ZBRFTSABQYPSEE-JPYJTQIMSA-N 456.502 2.866 0 1 JFAF CCNC(=O)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 13738431 WJDCRUSBRSNMME-YADHBBJMSA-N 467.566 2.760 0 1 JFAF COc1cccc2c1C[C@@]1(C2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O 13762213 CYGKSTHZZXBEKA-LEZVGZISSA-N 473.569 2.929 0 1 JFAF NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(-n3sc4ccccc4c3=O)cc2)cc1 27895336 WPDBANJEHSXMLS-UHFFFAOYSA-N 461.546 2.500 0 1 JFAF COc1cc([C@@H]2c3cc4c(cc3[C@@](O)(C3(O)CCCC3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC 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148188829 SJQRHEXJJFVKGH-KUHUBIRLSA-N 467.457 2.527 0 1 JFAF C[C@]1(Cc2nnc([C@@H](c3nc4ccc(-c5ccccc5)cc4s3)S(C)(=O)=O)o2)NC(=O)NC1=O 149480484 NENGVIVEEOLDAA-HTAPYJJXSA-N 497.558 2.621 0 1 JFAF COc1cc([C@@H]2Oc3cc([C@@H]4Oc5cc(O)ccc5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O 169356424 DJYRUUQZIIMKQH-VZVHPENPSA-N 466.442 2.657 0 1 JFAF Cc1[nH]c2ncnc(N3CCC(CN)(C(=O)Nc4cccc(OC(=O)N(C)C)c4)CC3)c2c1C 653853876 BOOROEDYUBEHOH-UHFFFAOYSA-N 465.558 2.819 0 1 JFAF CC(=O)OCC=C(C)CC[C@H](O)[C@](C)(O)C[C@H]1C=C(CCC=C(C)COC(C)=O)C(=O)O1 2356632725 PYHNWCDPXQSNQA-AOHZBQACSA-N 452.544 2.919 0 1 JFAF Cc1nnc2nc(SCC(=O)NC[C@@H]3CCCO3)n(-c3ccc(Br)cc3)c(N)c1-2 4057090 SRVMPDDAKJVLGU-AWEZNQCLSA-N 477.388 2.808 0 3 JFAF CCN1CCC[C@@H]1CNC(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1cccnc1 4057138 QVSKVHWIRBPLKY-NLSFWIRASA-N 452.555 2.610 0 3 JFAF CC(C)(C)NC(=O)CN(C(=O)C[S@](=O)CC(=O)Nc1ccc(F)cc1)c1cccc(F)c1 6074350 XWMHNEOCBBBGMA-YTTGMZPUSA-N 465.522 2.600 0 3 JFAF COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCc3ccc(F)cc3)N(C(=O)c3cnccn3)C2)c1 785904 BEYTYTTXIKEALK-ISKFKSNPSA-N 478.524 2.783 0 1 JFAF C[C@@H]1C[C@@H]2[C@H]3CCC4=Cc5c(cnn5-c5ccccn5)C[C@@]4(C)[C@@H]3[C@@H](O)C[C@@]2(C)[C@@]1(O)C(=O)CO 27625350 RLTAIWFTAFWIDV-ACDQMHFISA-N 477.605 2.959 0 1 JFAF CCc1cc2c(N3CCN(C(=O)Cc4ccccc4)CC3)nc(NC(=O)NCCC(=O)O)nc2s1 45258417 DVIDHYLSGUCRCN-UHFFFAOYSA-N 496.593 2.741 0 1 JFAF C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCCC[C@@H]1c1ccccc1)c1ccc(-n2cccn2)cc1 71333796 ZOKQJQBCYOXVPM-RKNIQEAPSA-N 462.550 2.525 0 1 JFAF COc1ccc(S(=O)(=O)N2CCO[C@]23CCN(C(=O)Nc2ccccc2)C[C@@H]3F)cc1OC 73138670 MITAEJMHOIHGTB-UNMCSNQZSA-N 479.530 2.697 0 1 JFAF Cc1onc(-c2ccccc2)c1C(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@@H](C)CO 82190023 RQMZSDLHOLBDRS-BULFRSBZSA-N 463.534 2.947 0 1 JFAF COc1ccccc1CC(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 82196505 MESMRQVYZQXPEI-LWSSLDFYSA-N 466.578 2.844 0 1 JFAF CCCC(=O)N1CC2(CCN(S(=O)(=O)CC)CC2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO 95796506 MJMXLJSDDFUPOG-HXUWFJFHSA-N 477.627 2.546 0 1 JFAF CO[C@@H](CN(C)Cc1nccs1)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(C)cc1 95899130 APKXKRHWPGHKNH-HBFSDRIKSA-N 455.646 2.606 0 1 JFAF COc1ccccc1-c1cn(CC[C@@H]2CC[C@H](NS(=O)(=O)c3ccccc3C)[C@H](CO)O2)nn1 95907557 BHQTUGZNJGQDAX-LEDOBFOHSA-N 486.594 2.539 0 1 JFAF CN1C(=O)[C@]23C[C@@H]4C(C)(C)[C@]5(C[C@]41CN2CC[C@@]3(C)O)C(=O)Nc1c5ccc2c1OC=CC(C)(C)O2 101739681 UVZZDDLIOJPDKX-XSMRAKARSA-N 493.604 2.796 0 1 JFAF CO[C@H]1COCC[C@H]1N[C@@H]1C[C@@H]2O[C@@H](C)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1 169706012 GATFFFRNBBRWOP-IFLQZBCJSA-N 483.531 2.705 0 1 JFAF COCCCOc1cc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)cc(Br)c1OC 203692610 MGVZTCGGYHYAFX-AUUYWEPGSA-N 471.392 2.913 0 1 JFAF CC1=C[C@@H](C)[C@H](O)CC=CCCC=CC(=O)O[C@@H]1[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1 299807840 WMXAKTGNPKDKIO-UDIGHAJNSA-N 475.582 2.537 0 1 JFAF CS(=O)(=O)c1ccc(Cn2ncc3c2NC(=O)C[C@@]32C(=O)Nc3ccc(Cl)cc32)cc1 1911586594 QBNIHDQDSRPCPM-NRFANRHFSA-N 456.911 2.569 0 1 JFAF CC[C@H](Cc1ccc(O)c(OC)c1)[C@@H](O)C[C@H](O)CCc1cc(OC)c(O)c(OCO)c1 2356403696 RVAYFVNDAPYLAY-GGPKGHCWSA-N 450.528 2.757 0 1 JFAF CC(=CC(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@@H]2C[C@H]3O[C@H]2[C@]1(O)O[C@@H]3[C@@H](C)[C@@H](C)O 2356517612 OWPQRCRAFRHUIF-FBNAXXNYSA-N 498.613 2.958 0 1 JFAF Cc1sc2ncn(CC(=O)N3CCC(C)CC3)c(=O)c2c1S(=O)(=O)N1C[C@H](C)C[C@@H](C)C1 2601869 PDQGRNKPZGAGOP-HZPDHXFCSA-N 480.656 2.692 0 1 JFAF C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3cccc(-c4ccc(C[n+]5ccccc5N)cc4)c3)C[C@H]12 3800477 SCIANMCSTIYAJX-OHOZJJFFSA-O 456.522 2.679 0 1 JFAF CC(C)[C@@H](C(=O)O[C@H]1CSC[C@@H]1NC(=O)c1ccccc1)N1C(=O)c2ccccc2C1=O 9972176 GNFTWFDTLCIULL-UFYCRDLUSA-N 452.532 2.764 0 1 JFAF CCCC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)c3cnccn3)c3ccccc23)CC1 35242540 KDESTDXLUHNRIR-UHFFFAOYSA-N 481.578 2.952 0 1 JFAF CN1CCN(c2ccc(Nc3ncc4c(=O)c(C(N)=O)cn(C5CCCCC5)c4n3)cc2)CC1 53059215 MFLKWQNWTMHISF-UHFFFAOYSA-N 461.570 2.891 0 1 JFAF CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CC(=O)O 64527851 STFWSJDDUOPNEW-SJPVHQJXSA-N 488.562 2.885 0 1 JFAF CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1[C@@H](C)CC 82165523 DOVNHMCXSJOGPI-ZEYPLWLESA-N 472.630 2.730 0 1 JFAF O=C(NCC[C@H]1CC[C@H](NC(=O)c2cccnc2)[C@@H](CO)O1)Nc1ccc(C(F)(F)F)cc1 95661871 JHFKDWZHMFMOKL-CEXWTWQISA-N 466.460 2.951 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(Cc2cncnc2)C[C@H]1C 95690891 SADWOVYOXJOVIV-NXMSCROESA-N 481.597 2.831 0 1 JFAF C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)c3ccncc3)ccc2O[C@H]1CN(C)CC1CC1 95848514 SYFPIFMYPOUWQT-CEYNDMKZSA-N 480.609 2.825 0 1 JFAF Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CCn3cc(C4CCCCC4)nn3)O[C@@H]2CO)cc1 95907393 KKJRIMILRIWLLJ-KJXAQDMKSA-N 462.616 2.911 0 1 JFAF CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@@H]1CC(=O)[C@@]1(C)[C@H]3CC[C@](C)([C@@H](O)c2ccoc2)[C@]12O[C@@H]2C(=O)O 95912867 JQTDUZWQZNXSOU-BBMDJNKKSA-N 488.533 2.658 0 1 JFAF biogenic,in-vitro COc1ccccc1-n1c(SCC(=O)N2CCN(c3ccccc3)CC2)nc2nncc-2c1O 103976337 XPXHBTSAGRXIMS-UHFFFAOYSA-N 476.562 2.922 0 1 JFAF NC(=O)CN(CCN1CCNC1=O)Cc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1 114592477 XRUZZSUOALGEOS-UHFFFAOYSA-N 463.513 2.993 0 1 JFAF Cc1nc2c(OCc3c(F)cccc3F)cccn2c1C(=O)N[C@@](C)(CO)c1nnn(C(F)F)n1 143029089 KZNXCKRCEARXGB-NRFANRHFSA-N 493.421 2.519 0 1 JFAF Cc1cc2c(NCC3(N)COC3)cc(N3CCS(=O)(=O)c4ccccc4C3)nc2c(F)c1F 205502551 DKQQMLNRIQQPMN-UHFFFAOYSA-N 474.533 2.755 0 1 JFAF CO[C@H]1CO[C@H](c2c(NC(=O)c3nc(-c4ccccc4F)sc3N)cnn2C)CC[C@H]1N 221399316 YJIADGLOWQBVKG-KBMXLJTQSA-N 460.535 2.711 0 1 JFAF CCOC(=O)[C@H]([C@@H]1CCS(=O)(=O)C1)[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587841793 CMSPOBXOKZYRCM-MSSRQSJBSA-N 462.381 2.952 0 1 JFAF C[C@@H]1O[C@H](OCCCCCC[C@H](O)CC(=O)O)[C@@H](O)C[C@@H]1OC(=O)c1c[nH]c2ccccc12 2356344998 HYGXRAVBIUWTNN-ZPWGXGAZSA-N 463.527 2.992 0 1 JFAF CC(C)[C@@H](C)CC[C@H](C)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@@H](O)C[C@]12C 2356457016 ZNPBWSSELFKSKB-LCLSEUAASA-N 482.702 2.713 0 1 JFAF COc1cccc(CNC(=O)[C@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)c2ccc(F)cc2F)c1 198622719 CDCNMHIQZNLKTH-FGZHOGPDSA-N 471.504 2.885 0 3 JFAF COc1cc(Br)c([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCOCCO)cc1OC 4049182 CCFVWFSOCDYUMD-TZIWHRDSSA-N 493.354 2.683 0 1 JFAF Cc1oc2nc1C(=O)NCc1nc(cs1)C(=O)N[C@H](C(C)C)c1nc(cs1)C(=O)N[C@H]2C 5922308 CRISVSOALHAQCE-LKFCYVNXSA-N 474.568 2.758 0 1 JFAF biogenic,in-vitro CCCC(=O)N[C@H](C(=O)NCCCNCCCCNCCCN)C(c1ccccc1)c1ccccc1 13606830 KWSGCPDEJMSBQQ-NDEPHWFRSA-N 495.712 2.918 0 1 JFAF Cc1cc2c3c(c1)C(c1ccccc1)=N[C@@H](NC(=O)c1nnc4cc(C)nn4c1C)C(=O)N3CC2 13835640 UEBKNPRUAVIUGP-DEOSSOPVSA-N 465.517 2.546 0 1 JFAF C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)[C@@H]3CS[C@@]4(C)CCC(=O)N34)cc2)C1 23683153 LOWGZSKNQNWTKT-YYJDGNJWSA-N 451.614 2.746 0 1 JFAF CCC(=O)N(c1ccccc1F)C1(c2nc(C)cs2)CCN(CCn2nnn(CC)c2=O)CC1 26572482 GBMXAGJSKQUXKZ-UHFFFAOYSA-N 487.605 2.798 0 1 JFAF COC[C@@H](NC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)c(Cl)c1 28393799 JNRKPCGSGPAKRR-CYBMUJFWSA-N 472.350 2.802 0 1 JFAF CCN[C@H](CN[C@H](CN[C@H](CN)Cc1ccccc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1 36216270 MYNZAWXJBFSXFE-QKDODKLFSA-N 476.665 2.979 0 1 JFAF O=C(NC1CCS(=O)(=O)CC1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1 72179519 NMEMIWRPMNAKKF-UHFFFAOYSA-N 455.540 2.751 0 1 JFAF Cc1cccc2c1NC(=O)[C@H](CC(C)C)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)C2=O 82235932 JOAWXBIUEUGYHU-UMXIMWEHSA-N 496.652 2.977 0 1 JFAF CCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@H]1C 95686935 OLOVARLONDNZHC-WJONJSRFSA-N 486.569 2.978 0 1 JFAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@H]1CN(C)C(=O)C1CCC1 95717345 AICQADSEMJKDTM-PNCHPQGNSA-N 487.622 2.776 0 1 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)Nc3ccc4c(c3)OCO4)c2O[C@@H]1CN(C)C 95834136 YGXOCGRGPCYRIW-XCGNWRKASA-N 484.553 2.841 0 1 JFAF CC(=O)N1[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@H]1[C@@H](C(=O)N[C@@H](C)c1ccccc1)[C@@H]2CO 95879205 CMLLTKPNOAURHO-MYDXQLQSSA-N 461.562 2.803 0 1 JFAF CN1C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCCc3ccncc3)CC[C@@H]21 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2.898 0 1 JFAF CCn1nnn(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)c1=O 29566779 KZBRFUABAJRKOE-UHFFFAOYSA-N 464.549 2.573 0 1 JFAF CN1C(=O)C[C@@H]2CN(CC(=O)Nc3ccc4c(c3)C[C@]3(C4)C(=O)Nc4ncccc43)c3cccc1c32 34607931 BXLDLKVUVUTHPO-WRHNGFHOSA-N 479.540 2.979 0 1 JFAF COc1ccc(CN2C[C@H]3CN(C(=O)C[C@H](N)Cc4cc(F)c(F)cc4F)CCN3C2=O)cc1 64448598 IYARJAZKCYTFBT-QZTJIDSGSA-N 476.499 2.521 0 1 JFAF Cc1ccc(-c2nc(C(=O)N[C@@H](Cc3ccccc3)C(=O)NCCCN3CCN(C)CC3)co2)cc1 82069090 IZRUQBQIOGLGLG-DEOSSOPVSA-N 489.620 2.745 0 1 JFAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)C1CCCC1)CC31CCN(S(C)(=O)=O)CC1 95666314 UCEHZNAECGLBGL-HXUWFJFHSA-N 475.611 2.536 0 1 JFAF O=C(NCC1CC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@H]2N1CC1CCOCC1 95881704 QQHZYPMPDOLVNZ-VHCQPULKSA-N 495.595 2.571 0 1 JFAF CCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccc(Cl)c(Cl)c2)O1 95885047 KTIIGSJBAKRYSM-DFEHZGFQSA-N 460.358 2.661 0 1 JFAF Cc1ccc(F)cc1N1CC(C)(C)N(C[C@H](N)[C@@H](O)C[C@H](C(=O)Nc2cccnc2)C(C)C)CC1=O 96270499 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CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cc(F)cc(C(=O)O)c4[nH]3)cccc12 586936235 OSDWDFQBJNVZOJ-KRWDZBQOSA-N 499.524 2.514 0 1 JFAF COC(=O)c1ccc2nc(-c3cc(S(=O)(=O)NC[C@H]4CCCO4)ccc3C)[nH]c2c1OC 586946922 VVTLDVHKGHVUQS-CQSZACIVSA-N 459.524 2.791 0 1 JFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cccc(S(=O)(=O)NCC(=O)O)c2)N1 587839403 GWXVPDQJSJJJNM-WYRIXSBYSA-N 471.348 2.749 0 1 JFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(S(=O)(=O)NCCC(=O)O)cc2)N1 587841041 PBAJUZWXXMHNAZ-NSPYISDASA-N 471.348 2.965 0 1 JFAF Nc1c([C@@H]2N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c(O)nc(=O)n1Cc1ccccc1 963176039 HOXRWMXBZCELBS-CXAGYDPISA-N 494.857 2.940 0 1 JFAF CC[C@@]1([C@@H](C(=O)OC)C(C)C)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21 963686370 JYQUBHLHBVBFSL-OJXRJRMYSA-N 482.577 2.769 0 1 JFAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccc(F)cn2)C[C@H]1c1cccc(F)c1F 1772577233 CKBRKZGAVYKSQO-SFHVURJKSA-N 453.486 2.714 0 1 JFAF CC(C)[C@H](N)C(=O)N[C@H](C(=O)Oc1ccc(CCC(=O)c2cc(O)ccc2O)c(O)c1)C(C)C 1857536921 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0 1 JFAF C[C@]1(c2ccc3c(c2)OCCOCCOCCOCCOCCO3)NCCc2ccc(O)cc21 963344110 YPQVBQCKBOJVKE-AREMUKBSSA-N 473.566 2.639 0 1 JFAF COc1ccc(S(=O)(=O)NCC2CCN(CCOc3ccccc3OC)CC2)cc1OC 1772628813 KPKLPDVMTSLTHM-UHFFFAOYSA-N 464.584 2.782 0 1 JFAF CCCCCC(=O)Nc1cc2ccc(O[C@@H]3OC(C)(C)[C@H](OC)[C@@H](O)[C@H]3O)c(C)c2oc1=O 1857621105 LRZXGPHKLUOJDZ-KLJZETAQSA-N 463.527 2.871 0 1 JFAF CC(=O)O[C@H]1C[C@]2(O)[C@H](CC[C@]3(C)[C@@H](c4ccc(=O)oc4)CC[C@]23O)[C@@]2(C)CC[C@H](O)C=C12 1857624189 SOJXCEWHLPYBAF-VJUJACOFSA-N 458.551 2.819 0 1 JFAF O=C(CC[C@@H]1CNC(=O)[C@H]2C[C@H](NCc3ccc(OC(F)(F)F)cc3)CN12)NCc1ccccc1 2356813274 CFFPTZJNCDZKSM-TUNNFDKTSA-N 490.526 2.713 0 1 JFAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCN1CCCC1=O)C(=S)NC)CC(C)(C)O2 765360 USOZEGQSOLZYAW-AZUAARDMSA-N 490.670 2.608 0 1 JFAF CNC(=S)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N(C)C)cc21 787552 BQEUZKVVDKETRG-PZJWPPBQSA-N 488.654 2.578 0 1 JFAF COc1cc(Br)c([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCO)cc1OC 4039807 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Cn1c(N2CCO[C@@H](c3ccc(N4CCC(O)CC4)cc3)C2)nc(-c2ccncc2F)cc1=O 113089712 XMMLFRBABNJQOV-HSZRJFAPSA-N 465.529 2.520 0 1 JFAF Nc1ncc(-c2ccc(C3(c4noc(-c5ccc(NCC6(O)CC6)nc5)n4)CCC3)cn2)cn1 114767997 RZZJGYYRFAKRST-UHFFFAOYSA-N 456.510 2.973 0 1 JFAF CCCn1c(=O)c2[nH]c(-c3cnn(C[C@@H]4CC(=O)N(c5cccc(F)c5)C4)c3)nc2n(CCC)c1=O 115152535 NJQBETLWLHQOKN-INIZCTEOSA-N 493.543 2.762 0 1 JFAF C[C@H]1CCNC(=O)c2cc3ccc(C(=O)Nc4cnc5c(cnn5C[C@@H]5CCOC5)c4)nc3n21 117714507 GXLSDFNOALILGU-GJZGRUSLSA-N 459.510 2.764 0 1 JFAF CCN(CCNC(=O)c1cccnc1)C(=O)c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F 148376244 ZRIGZVRNMGGHGK-UHFFFAOYSA-N 477.540 2.666 0 1 JFAF NC1CCC(N[C@H]2C[C@@H]2c2ccc(-c3cccc(NS(=O)(=O)N4CCNCC4)c3)cc2)CC1 150133389 GVFVFSPQLVQDNV-CPXOYTSSSA-N 469.655 2.631 0 1 JFAF Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)[C@@H](c1nc(C(F)(F)F)cs1)NCC3 209527611 VPEYIFRRWSZIAC-AWEZNQCLSA-N 461.469 2.874 0 1 JFAF C[C@@H](CO)n1cc(C(=O)c2cncc(NC(=O)Cc3nc4ccccc4[nH]3)c2)c2cncnc21 221759594 HPTJVRIQGQNNPQ-AWEZNQCLSA-N 455.478 2.668 0 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1 JFAF CN1CCc2c(sc3ncn(CCN4CCN(c5cncc6ccccc56)CC4)c(=O)c23)C1 28530466 HIBUHKNMTZCDMF-UHFFFAOYSA-N 460.607 2.816 0 1 JFAF CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC3=N[C@@H]4C[C@@H]4N3)[C@@H]2SC1 40801428 MXWZXLNBKSKFJZ-KCESLBEFSA-N 460.559 2.567 0 1 JFAF COc1ccc(C[C@@H](C)NCCOc2ccccc2OCC(F)(F)F)cc1S(N)(=O)=O 66259063 CPWQIBJELMVKCH-CQSZACIVSA-N 462.490 2.883 0 1 JFAF CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1[C@@H](C)CC 82166496 LXFDYQJLVUCQMM-PMOQBDJRSA-N 472.630 2.811 0 1 JFAF COc1cc(O)c(S(=O)(=O)N2c3ccccc3CC[C@H]2C)cc1NC(=O)[C@@H]1[C@@H](C)[C@H]1C(=O)O 95558167 BOUYGLCEMXONNM-QNLIWRIUSA-N 474.535 2.836 0 1 JFAF O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1cccnc1 95869009 DHGFWEOLEBSQAS-ASASOQJESA-N 480.565 2.847 0 1 JFAF COc1cc(CCNC(=O)/C=C/S(C)(=O)=O)ccc1OC/C=C(\C)CC/C=C(\C)CO 95913695 OFEAQJRUNQFNFH-SZPPARACSA-N 451.585 2.956 0 1 JFAF biogenic,in-vitro O=C(Nc1ccccc1)[C@@H]1O[C@@]23CC[C@@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5 101351522 YYNRSCGPLWDLNI-VQBGKWCDSA-N 474.557 2.733 0 1 JFAF O=C(N[C@@H]1[C@@H](C(=O)N[C@@H](CCc2ccccc2)C(=O)CO)[C@H]2C=C[C@H]1C2)OCc1ccccc1 103270982 ASQLHHFYZKKBHM-YNFQPMOCSA-N 462.546 2.783 0 1 JFAF COC(C)(C)C(=O)N(C)c1ccc([C@H]2CN(c3nc(-c4ccncc4F)cc(=O)n3C)CCO2)cc1 113089890 ZPIJHTAJQBEURQ-JOCHJYFZSA-N 495.555 2.947 0 1 JFAF Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)NC[C@H](C)O 299884504 TXEMYCWEPVJKIC-MTNREXPMSA-N 463.534 2.947 0 1 JFAF COc1cc(OC)c2[nH]c([C@@H](NS(=O)(=O)c3ccc(CNC(C)=O)cc3)C(C)C)nc2c1 586932150 BNKLDILWSKDMQO-FQEVSTJZSA-N 460.556 2.892 0 1 JFAF O=C(c1ccc2nc(-c3c(C(F)(F)F)n[nH]c3C(F)(F)F)[nH]c2c1)N1CCN(CCO)CC1 587120974 LOOSZAOPUMCAQR-UHFFFAOYSA-N 476.381 2.741 0 1 JFAF COC(=O)Cc1cccc(NC(=O)C2(N(C)C)CCN(c3ncnc4[nH]c5c(c34)CCC5)CC2)c1 653849259 AJUWMHFAMFBWMN-UHFFFAOYSA-N 476.581 2.701 0 1 JFAF C[C@@H](N1C(=O)C(=O)N(Cc2cccc(Cl)c2)C1=O)[C@@]1(C)N[C@H](C(=O)O)Cc2cccc(F)c21 962891673 CCQFDFYBIKKYIP-VKXQYLOKSA-N 473.888 2.673 0 1 JFAF CCOC(=O)c1nn(C)c2c1CCC[C@@]21c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963156273 ZKIUCLGCCCMGOU-FPTDNZKUSA-N 476.555 2.880 0 1 JFAF COC(=O)[C@@H]1C[C@@]2(CCN1C(=O)OC(C)(C)C)N[C@@H](C(=O)O)Cc1c2cnc2ccccc12 963227160 MQMGZLBGKCSEOX-YDIMBITNSA-N 455.511 2.602 0 1 JFAF OC[C@H]1O[C@H](Oc2cc(Cl)ccc2Oc2ccc(Cl)cc2Cl)[C@@H](O)[C@@H](O)[C@@H]1O 1857546602 WJZNZKHWJVFUPQ-ZBRFXRBCSA-N 451.686 2.618 0 1 JFAF C[C@@H](n1nnc2cc(C(F)(F)F)ccc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 1911572207 QMNQLSWYDLDXHF-NSPYISDASA-N 466.370 2.829 0 1 JFAF COC(=O)C(C(=O)OC)[C@@]12C(=O)[C@@H](C3=C4CC(=O)O[C@H](c5ccoc5)[C@]4(C)CC[C@@H]31)[C@@H](O)C2(C)C 2356605635 NBHNPRZFHNZXDC-UVVYNYFBSA-N 486.517 2.529 0 1 JFAF COC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NS(=O)(=O)c4cccc(F)c4)cc3C(=O)N2C)O1 95889069 BVHGDLJKDXBORL-PBEJRMEISA-N 492.525 2.570 0 3 JFAF O=c1nc([C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)nc2n(Cc3cccc(Cl)c3)[nH]nc1-2 104179592 BMMXRGGTWDMALQ-INIZCTEOSA-N 484.969 2.736 0 3 JFAF Cc1c(NC(=O)CCCCCN2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@H]3C2=O)c(=O)n(-c2ccccc2)n1C 3645024 AJMKUSYEQFTOGI-MTIDIVMFSA-N 462.550 2.790 0 1 JFAF Cc1cc(NC(=O)[C@H]2[C@@H]3C(=O)N(CCC(C)C)[C@@H](C(=O)NCc4ccccc4)[C@@]34C=C[C@]2(C)O4)no1 12467002 KTRDUBAGADPKCC-OXZYVWHJSA-N 492.576 2.825 0 1 JFAF CC[C@H](C)[C@@H]1Oc2ccc(cc2)/C=C\NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]1NC(=O)[C@@H]1CCCN1C 14921508 HURFCPCPTXOVJN-XNXOUXRZSA-N 484.641 2.691 0 1 JFAF endogenous,in-man COc1ccc2[nH]c([S@](=O)Cc3cc(N4CCOCC4)c(Br)cn3)nc2c1 26156052 LBGDTLMCFSORAE-MHZLTWQESA-N 451.346 2.873 0 1 JFAF C[C@H]1C[C@H](C)CN(C(=O)[C@@H](C)N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)C1 35413633 CKUFZHYJJYFIOJ-SOUVJXGZSA-N 478.478 2.710 0 1 JFAF CCOc1ccccc1S(=O)(=O)N[C@H](Cc1ccccc1Br)C(=O)N1CCC1 42750292 AEFUIBAHFJQPFF-QGZVFWFLSA-N 467.385 2.970 0 1 JFAF COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CC[C@@H]2C)cc1NC(=O)COC(C)=O 82150276 ATZDFFVQPCJAEU-AWEZNQCLSA-N 462.524 2.735 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@@H](C)N(C(=O)C2CC2)C[C@H]1C 95689456 ZNOAHICTVVWKDV-CKNGIIGNSA-N 498.580 2.978 0 1 JFAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@H]1CN(C)C(=O)CC1CC1 95711277 PYDXFEAQXKGGQJ-IXFSTUDKSA-N 487.622 2.776 0 1 JFAF COc1ccc(S(=O)(=O)N2CC[C@H]3[C@@H](CO)Nc4ccc(Br)cc4[C@H]32)cc1 95878154 JRNHIKOKVRFSSE-IPELMVKDSA-N 453.358 2.996 0 1 JFAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccc(Oc3ccccc3)cc2)O1)N1CCOCC1 95885094 MHHGGSJJSYEMDJ-CYRJMILMSA-N 496.604 2.837 0 1 JFAF CNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Nc4ccccc4)cc3C(=O)N2C)O1 95888555 AUSMHQLGJIQOBG-QFUCXCTJSA-N 452.511 2.847 0 1 JFAF CCc1cc(C(=O)N[C@@H]2C[C@@H](C(=O)N(CC)CC)N(C(=O)c3coc4ccccc34)C2)n(C)n1 103239531 KCIKXWUNADXXPR-UTKZUKDTSA-N 465.554 2.610 0 1 JFAF Cn1c(=O)c2c(CC(=O)Nc3ccn(-c4cccc(C(F)(F)F)c4)n3)cccc2n(C)c1=O 117149131 CEDDKVSCQBMJRG-UHFFFAOYSA-N 457.412 2.623 0 1 JFAF CC(=O)N1CC(N2CCC(c3cc(NC(=O)c4cnn5cccnc45)n(-c4ccc(C)cc4)n3)CC2)C1 145872698 DPBBYWLGXHPABW-UHFFFAOYSA-N 498.591 2.886 0 1 JFAF N#Cc1ccc2c(c1)CN(C(=O)Nc1ccc(C(=O)N3CCN(C(=O)[C@@H]4CCCO4)CC3)cc1)C2 166952003 DMZFXNSMTQJBCZ-QHCPKHFHSA-N 473.533 2.569 0 1 JFAF COc1ccc(Cn2cc(C(=O)NCCCCN3CCc4cc(OC)c(OC)cc4C3)nn2)cc1 169341130 WRYOHMFONSNHLX-UHFFFAOYSA-N 479.581 2.921 0 1 JFAF Cn1c(=O)c(S(=O)(=O)c2ccc(F)cc2)cc2cnc(Nc3cnc4[nH]ccc4c3)nc21 198737774 UEYJGBDVLLHXOR-UHFFFAOYSA-N 450.455 2.920 0 1 JFAF C[C@@H](CO)Nc1ncc2c(F)cc(C(=O)N[C@@H](c3cccc(F)c3)c3cnn(C)c3)cc2n1 205152577 HHEJCUKHPJFKPJ-ZSEKCTLFSA-N 452.465 2.954 0 1 JFAF Nc1ncnc2c1c(-c1cccc3c1Sc1ccccc1S3)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 299831361 DQNZYGYREYULLW-XZVZJOHJSA-N 480.571 2.908 0 1 JFAF CC[C@@H](COC)Nc1nc(N2CC[C@@H](NC(=O)c3ccncc3)C2)nc2cc(OC)c(OC)cc12 299880241 LYPFGDGFEFKJCK-ZWKOTPCHSA-N 480.569 2.888 0 1 JFAF O=S(=O)(NCCc1nc2c(I)cnc(Cl)c2[nH]1)c1ccc(Cl)nc1 586941934 FFTBGXSQVRLBFN-UHFFFAOYSA-N 498.133 2.785 0 1 JFAF CSc1ccc([C@@]2([C@H]3CC[C@@H](C(=O)O)C3)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1 963214727 MAUQUHPBVMULRT-UBVIPSDXSA-N 480.590 2.634 0 1 JFAF Cc1c([C@@H](O)CN2CCN3C[C@@H](c4ccc5c(c4)C[C@@H](C)OC5=O)C[C@H]3C2)ccc2c1COC2=O 1772621976 CZEDAOWAPZKNGB-JLUIAWOOSA-N 476.573 2.974 0 1 JFAF Cc1cc(C2=NN([C@H]3CC(Br)=NO3)C(=O)Cc3cc4c(cc32)OCCO4)ccc1N 1772651268 ZFLZKUXNIGTYRS-HXUWFJFHSA-N 471.311 2.940 0 1 JFAF CC=C(C)C(=O)O[C@@H]1C(C)=C[C@@]23C(=O)[C@@H](C=C(C)[C@H](O)[C@]12O)[C@@H]1[C@H](C[C@H]3C)[C@]1(C)COC(C)=O 2356744441 HGASDNBBSGLKKY-NPWGGKEDSA-N 472.578 2.903 0 1 JFAF CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2 8598382 KIWKBEUXGWEULU-UHFFFAOYSA-N 457.430 2.729 0 1 JFAF COc1ccc2onc(N3CCN(CCCCNC(=O)c4ccc5c(c4)OCO5)CC3)c2c1 13679090 DDFVILDYNDAEIK-UHFFFAOYSA-N 452.511 2.897 0 1 JFAF NS(=O)(=O)c1cc(N2CCN(C[C@H](O)COc3cccc4ccccc34)CC2)ccc1Cl 13861224 PBRPCPBSGPKTME-IBGZPJMESA-N 475.998 2.703 0 1 JFAF COC(=O)c1cn([C@@H]2CO[C@@H]3[C@@H](OC(=O)Nc4ccc(Oc5ccccc5)cc4)CO[C@@H]32)nn1 36365300 TUIMLOZGSLVESN-PLACYPQZSA-N 466.450 2.813 0 1 JFAF biogenic CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@@]2(Cc3ccccc3[C@H]2O)C1 40465601 WNXHVIVAWAFYPD-PRVBGKCFSA-N 474.605 2.831 0 1 JFAF O=C(CCc1nc(-c2ccc(O)cn2)no1)NC1=C(C(=O)O)C[C@@H](c2ccc(F)nc2)CC1 49036175 SCKBCMJBTSDLKX-LBPRGKRZSA-N 453.430 2.727 0 1 JFAF CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1Cc1ccccc1 82236111 ISSDBSUNPCECCP-ZEQRLZLVSA-N 492.620 2.618 0 1 JFAF CO[C@@H]1COCC[C@H]1N[C@@H]1C[C@H]2C[C@@H](OC)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1 95596195 CCHUUIVQSFRZBX-NEQMIAPHSA-N 497.558 2.952 0 1 JFAF CCC(=O)N(C)C[C@@H]1Oc2cc(-c3cccc(OC)c3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C 95703486 UPJYKYJWMGXMSY-PNCHPQGNSA-N 490.622 2.999 0 1 JFAF CN(C)C(=O)c1ccc(-c2ccc([C@H]3[C@H](CO)N4C(=O)CN(C(=O)C5CCCC5)C[C@@H]34)cc2)cc1 95797796 PAWNIYXGPIHGKI-KYPHJKQUSA-N 475.589 2.743 0 1 JFAF 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2.926 0 1 JFAF C[C@@H]1C[C@H]2[C@H]3CCC4=Cc5c(cnn5-c5ccccn5)C[C@@]4(C)[C@@H]3[C@@H](O)C[C@@]2(C)[C@@]1(O)C(=O)CO 27625357 RLTAIWFTAFWIDV-AIPXQOIUSA-N 477.605 2.959 0 1 JFAF CSc1cccc(NC(=O)N[C@@H]2CCN3C(=O)[C@@H](Cc4ccc(F)cc4)NC(=O)[C@@H]3C2)c1 36355926 BGEWLTHMAXHTBX-RLLQIKCJSA-N 456.543 2.770 0 1 JFAF biogenic NS(=O)(=O)c1ccc(Nc2ncc(Br)c(Nc3cc(C4CC4)n[nH]3)n2)cc1 38269453 BRICWDGCXPLSQR-UHFFFAOYSA-N 450.322 2.974 0 1 JFAF C[C@@H]1CN(CCc2ccncc2)CCN1S(=O)(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1 40914753 UOVMVCPCBSZJMI-UZLBHIALSA-N 457.518 2.789 0 1 JFAF CCOc1cc(Cl)c(Cc2ncc(-c3ccco3)s2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 71281905 ZTSOVAYZHOPZJE-OSKXVONFSA-N 481.954 2.561 0 1 JFAF CN(CC(=O)N1CCNCC1)C(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 82073954 QLWAAEIDYWOHSH-UHFFFAOYSA-N 464.366 2.883 0 1 JFAF CC[C@@H](C)[C@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@@H](CC(C)C)C(=O)NCCN1CCOCC1 82166517 IIAOPRZWVRJUBJ-OIBXWCBGSA-N 472.630 2.667 0 1 JFAF CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@@H](C)CO 82213900 UCISBBQNEXWNKO-XROIAANQSA-N 482.577 2.790 0 1 JFAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)C1CCCCC1)CC31CCN(S(C)(=O)=O)CC1 95864778 KIXSTWQCPWOLDC-NRFANRHFSA-N 489.638 2.926 0 1 JFAF COc1ccccc1CNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccccc2)O1 95884962 KHVVARGQEBVRBN-AZKZNFPZSA-N 483.565 2.543 0 1 JFAF O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccc2c(c1)OCO2 95900529 LBWAYGFZRYCTOK-YCEIVECKSA-N 494.544 2.855 0 1 JFAF O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccncc1 95900665 MZEYKMYWBLWBBR-XZFMWLAQSA-N 451.523 2.521 0 1 JFAF O=C(Nc1ccc(F)cc1)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCOCC3)O[C@H](CO)[C@@H]1O2 95900794 FIOSTBRHNPGFJR-USHXRURQSA-N 485.512 2.713 0 1 JFAF CC1(C)OC[C@@H](COc2cc(F)cc([C@H]3CCCN3c3ccn4ncc(C(N)=O)c4n3)c2)O1 114895616 QXACJSRSZMVUQK-IEBWSBKVSA-N 455.490 2.839 0 1 JFAF O=C(c1ccccc1-n1nccn1)N1C[C@@H]2CN(c3cc(C(F)(F)F)nc(N4CCCC4)n3)C[C@@H]2C1 116824859 XYGRIPKNWZSUMG-CALCHBBNSA-N 498.513 2.885 0 1 JFAF C[C@H](C(N)=O)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cc3)c2)c2cncnc21 169707787 HMHFUKKKNOCNOM-CYBMUJFWSA-N 462.897 2.938 0 1 JFAF O=C(NCc1ccc2c(c1)OCO2)[C@H]1[C@@H]2C(=O)N(Cc3ccccc3Cl)C[C@@]23C=C[C@H]1O3 227270116 ALGVGJPCAVNZHW-XLRKYUMYSA-N 452.894 2.667 0 1 JFAF CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C 255220583 IZIAPLAYLJFUPO-REJHCMNBSA-N 466.659 2.675 0 1 JFAF CC1(C)[C@H]2CC[C@]1(C)C[C@@H]2NC(=O)[C@@H](Cc1ccccc1)NC(=O)N[C@@H](CCCCN)C(=O)O 473133935 AANQTNMGFYVHSF-AAQJLOEXSA-N 472.630 2.810 0 1 JFAF Cc1cc2[nH]c([C@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc2c(C)n1 586938858 YVOFTFRZNVADJA-SFHVURJKSA-N 466.567 2.689 0 1 JFAF CCOc1ccc(-c2nn(C(=O)Cc3cc(O)nc(O)n3)c(=O)c3ccccc23)cc1OCC 587668770 DDAFSHNAHPZKOG-UHFFFAOYSA-N 462.462 2.945 0 1 JFAF CCCN[P@@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(O)nc2=O)C[C@@H]1O)Oc1ccc(Cl)cc1 653747436 SMKGFPJFCHVIDR-QPZKONHFSA-N 477.813 2.593 0 1 JFAF CC1=NC(=O)C2(CCN(c3c(Cl)cncc3-c3ccc4c(c3)CS(=O)(=O)N4C)CC2)N1 653842130 NALGKDPHSMQYFA-UHFFFAOYSA-N 459.959 2.569 0 1 JFAF COc1ccc2c(c1OC)[C@H](c1ccc(N(C)CCO)nc1)N(C(=O)c1ccccc1N)CC2 963140922 NQPVEVWPJLOMMP-DEOSSOPVSA-N 462.550 2.897 0 1 JFAF Cn1ncc2cc(F)c([C@@H]3c4cc(O)ccc4C[C@@H](C(=O)O)N3C(=O)[C@@H](N)Cc3ccccc3)cc21 963688119 RARMHLHQLVOKBX-HVCNVCAESA-N 488.519 2.915 0 1 JFAF Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2CC2)C(C)(C)C)cc1 1857756314 TXHVAXXHWXOMKR-RZUBCFFCSA-N 498.649 2.637 0 1 JFAF COc1c2c(c(C)c3c1[C@H](O)[C@@H]1[C@](C)(C[C@H](O)[C@@]45O[C@@](OC)(CC[C@@]14C)OC5(C)C)O3)COC2=O 2356550257 RWUXVAPZLXXYCR-LZPHBHIUSA-N 490.549 2.904 0 1 JFAF CO[C@H]1[C@@]2(Nc3c(ccc4c3C=CC(C)(C)O4)C2=O)C(C)(C)[C@H]2C[C@@]34CCCN3C(=O)[C@]12NC4=O 2356813961 BWFJXZORBYERRQ-KKZQTQKESA-N 477.561 2.522 0 1 JFAF c1cn(-c2ccc(Oc3nnnn3[C@@H]3CO[C@H]4[C@H]3OC[C@H]4NCC3CCCCC3)cc2)cn1 2356868609 XDSAZNGAPKCLGD-YSFYHYPLSA-N 451.531 2.528 0 1 JFAF COCCCN1C(=O)[C@H](CC(=O)NCc2cccc3ccccc23)CC(C(=O)N2CCOCC2)=C1C 199362902 IJHKUEIUFWKQKF-QHCPKHFHSA-N 493.604 2.864 0 3 JFAF N=C(N)NCCC[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccccc1 3807967 DWVQDTBPTKHNRO-QHCPKHFHSA-N 457.578 2.883 0 1 JFAF CC(=O)Nc1ccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)cc1 8600268 MMBWFGWVCWOAIW-OAQYLSRUSA-N 470.551 2.712 0 1 JFAF O[C@@H](CN1CCN([C@@H](c2ccccc2)c2ccncc2)CC1)Cn1cnc2c(-n3cccc3)ncnc21 26576092 YSOVKHHHOJIKLJ-AHWVRZQESA-N 494.603 2.780 0 1 JFAF CC(C)C(=O)N1CCn2cc(C3=C(C4=CN=[N+]5C=CC=C[C@@H]45)C(=O)NC3=O)c3cccc(c32)C1 28119699 PSPRVPOUXLRHOH-FQEVSTJZSA-O 454.510 2.864 0 1 JFAF CC(C)C[C@H](NC(=O)CC(C)(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(=O)O 29206233 FPBJOZMOCINLDR-LEWJYISDSA-N 486.613 2.753 0 1 JFAF COC(=O)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C[C@H]4CCCO4)CC(=O)N32)cc1 43743253 VUQSJQSXEAXPOK-YBGOQADZSA-N 473.529 2.818 0 1 JFAF biogenic CC[C@@H](C)[C@@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@@H](CC(C)C)C(=O)NCCN1CCOCC1 82166510 IIAOPRZWVRJUBJ-WTIAFYNJSA-N 472.630 2.667 0 1 JFAF C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 82213927 OTEJUXRSLFNJRO-FRTUBPHPSA-N 466.578 2.867 0 1 JFAF Cc1ccccc1S(=O)(=O)N[C@@H]1CC[C@H](CCn2cc(-c3ccccc3)nn2)O[C@@H]1CO 95904906 UZPCPLFBEOJDPE-KCZVDYSFSA-N 456.568 2.531 0 1 JFAF COc1ccc(-c2cn(CC[C@H]3CC[C@@H](NS(=O)(=O)c4ccccc4C)[C@@H](CO)O3)nn2)cc1 95906471 VZZKVPMYRVBRIC-MQSCRBSSSA-N 486.594 2.539 0 1 JFAF CS(=O)(=O)c1ccccc1Cc1nc2c(Nc3ccccc3S(C)(=O)=O)cccn2n1 96169595 PBIKGNAYBHZMLB-UHFFFAOYSA-N 456.549 2.871 0 1 JFAF CN1CC[C@@](Cc2ccccc2)(c2cccc(OCCNS(=O)(=O)c3cn(C)cn3)c2)C1 114734834 MCGLETVIBZJYLF-DEOSSOPVSA-N 454.596 2.593 0 1 JFAF Cc1ccc(-c2noc3c(Cl)c4c(cc23)CC2(C(=O)NC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)cn1 142396124 MGGQLLPHRYNGJP-XAAFQQQXSA-N 495.923 2.742 0 1 JFAF C[C@]1(Cc2nnc([C@H](c3nc4ccc(-c5ccccc5)cc4s3)S(C)(=O)=O)o2)NC(=O)NC1=O 149480843 NENGVIVEEOLDAA-VGOFRKELSA-N 497.558 2.621 0 1 JFAF COC1(CN)CCN(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)CC1 169699514 XJIBWXSIFDOIOM-UHFFFAOYSA-N 477.541 2.600 0 1 JFAF O=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(c2cn[nH]c2)CC1 224392467 CJQYLTUZIYSUTD-UHFFFAOYSA-N 483.575 2.944 0 1 JFAF CC(C)C[C@H](NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1)C(N)=O 224752890 FSQPWZRMSZLOQZ-SFHVURJKSA-N 457.531 2.710 0 1 JFAF CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4ccc(Cl)nc4[nH]3)cccc12 586936698 QPVYVUZIZFBASM-HNNXBMFYSA-N 472.958 2.726 0 1 JFAF COc1cc(OC)c2[nH]c([C@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)nc2c1 586938604 WXUVUWUMZMKHFG-HNNXBMFYSA-N 487.987 2.688 0 1 JFAF Nc1c(O)cccc1[C@]1(C[C@H](N)C(=O)O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587340262 VMZQMMGKYGYPDH-IQOKHDRSSA-N 452.438 2.876 0 1 JFAF O=c1c(O)c(-c2cc(O)c(OCCN(CCO)c3ccccc3)c(O)c2)oc2cc(O)cc(O)c12 653687680 YNEMBLINADJMFN-UHFFFAOYSA-N 481.457 2.866 0 1 JFAF CCc1ccc(Cc2cc([C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c3c(c2Br)CCC3)cc1 1772610230 MBLHCQNMEPIISC-SMQFJCFBSA-N 477.395 2.606 0 1 JFAF COc1ccc(CN[C@@H]2CCC[C@H](C(=O)NCc3cc(F)cc(F)c3)CC(=O)N(C)C2)cn1 2356302579 ZIYYJNXEZRTRBT-GHTZIAJQSA-N 460.525 2.792 0 1 JFAF CC(=CC(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@@H]2C[C@H]3O[C@H]2[C@]1(O)O[C@@H]3[C@H](C)[C@@H](C)O 2356517615 OWPQRCRAFRHUIF-RIIQSLCKSA-N 498.613 2.958 0 1 JFAF CCN[C@@H]1CC[C@H](CCCCCCC[C@@H]2N[C@H](C)[C@H](O)C[C@H]2N2CC=NC2)C[C@]1(O)CC(=O)O 2356849525 PWTIWJKUKMESJR-XOQKOQPKSA-N 480.694 2.525 0 1 JFAF CCOc1cc(OCC)cc(C(=O)N2CCC[C@@H]2C(=O)N2CCC[C@H]2C(=O)NCc2ccncc2)c1 198217963 FQGPPRDOBMLGFV-BJKOFHAPSA-N 494.592 2.791 0 3 JFAF C=c1[nH]n(-c2cccc(C(=O)O)c2)c(=O)/c1=C\c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1 2939848 XGXFMXGKYPRRCV-BOPFTXTBSA-N 450.834 2.715 0 1 JFAF COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCCN2CCOCC2)c(OC)c1 4310278 BYPWZFSNTOTIPL-GGAORHGYSA-N 473.957 2.897 0 1 JFAF CCCn1c(=O)c2[nH]c(-c3cc(NC(=O)Nc4cccc(OC)c4)nn3C)nc2n(CCC)c1=O 13559742 RYPZEGZBVMJACL-UHFFFAOYSA-N 480.529 2.759 0 1 JFAF CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NC[C@H](O)c1ccccc1 13759546 CZZWUFZBGQIPTE-VABKMULXSA-N 497.592 2.641 0 1 JFAF in-vitro O=C1C(=O)N(Cc2ccc(F)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccncn3)cc21 40848677 NQUXMPBEDQBYJN-SFHVURJKSA-N 496.520 2.577 0 1 JFAF CCCCO[C@@H]1C[C@H](C(=O)NCc2ccccc2Br)N(C(=O)c2cnccn2)C1 82198908 BVDSLTVJWRPPQL-VQIMIIECSA-N 461.360 2.955 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@@H](C)N(S(C)(=O)=O)C[C@@H]1C 95687781 GCNAJVQAURYMBB-GSHUGGBRSA-N 495.642 2.581 0 1 JFAF CN(C)C(=O)c1cccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)Cc5ccccc5)C[C@H]34)cc2)c1 95871431 FMTIHTNCBVCFBC-GEBXHLAXSA-N 497.595 2.796 0 1 JFAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(C(=O)c2ccccn2)[C@@H](C(=O)N[C@@H](C)c2ccccc2)[C@@H]1CO 95880342 AKYWRPOQCVBQSX-WFTLXZCCSA-N 498.583 2.958 0 1 JFAF COc1ccccc1NC(=O)N1C[C@@H](O)COC[C@@H]2O[C@@H](CC(=O)NCc3ccccc3)CC[C@H]21 95886547 VQDYSPCCKSHPFE-RKONGDRVSA-N 483.565 2.543 0 1 JFAF COc1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2S(=O)(=O)C2=N[C@@H](C)C=N2)[C@@H](CO)N3C)c1 100137191 YVNAVQDICVZEMU-YZGPJIJJSA-N 468.579 2.695 0 1 JFAF CCc1cc(C(=O)N[C@@H]2C[C@@H](C(=O)Nc3nc(C)co3)N(C(=O)c3coc4ccccc34)C2)n(C)n1 103238623 GIXZFWBQSUESTL-UZLBHIALSA-N 490.520 2.677 0 1 JFAF C[C@H]1CN(Cc2cocn2)[C@H](C)CN1C(=O)N1Cc2c(NC(=O)c3ccccn3)n[nH]c2C1(C)C 114182629 FJUWHXUMCJLAGB-CVEARBPZSA-N 478.557 2.811 0 1 JFAF CO[C@@H]1CCN(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)CC[C@@H]1N 169699355 YMMNFBQYTKNEGM-DZGCQCFKSA-N 477.541 2.599 0 1 JFAF O=C(N[C@H]1CCCN(c2nc(Cl)nc3cc(N4CCOCC4)ccc23)C1)c1cscn1 220509208 WRHKLVMUZLDTFU-AWEZNQCLSA-N 458.975 2.975 0 1 JFAF C/C(=C\C=C\[C@H](O)[C@@H](C)O)[C@H](O)[C@H](C)C(=O)O[C@H]1C[C@H](C)C[C@@H]2C=C[C@H](C)[C@](C)(C(=O)CCO)[C@@H]12 299841331 ZGRACCPMOXYOKT-RXZQRYLVSA-N 492.653 2.965 0 1 JFAF Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3cncc(Br)c3[nH]2)cc1 586940335 MVMWKZGNQQDQSQ-INIZCTEOSA-N 478.372 2.671 0 1 JFAF COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CC(CCC(=O)c4ccccc4)C3)c12 653808336 JVXYKBIAQICEJD-UHFFFAOYSA-N 472.505 2.765 0 1 JFAF CCCS(=O)(=O)N1CCC[C@H](c2nc3ccc(N4CCC[C@@H](C(=O)N5CCCC5)C4)nc3[nH]2)C1 1772593711 ZOSQQVJPDVHAFC-RBUKOAKNSA-N 488.658 2.716 0 1 JFAF CC(C)(C)NC(=O)[C@@H](c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)CCCN1CCOCC1 1857558737 UZAMNCFPDZQWGU-HXUWFJFHSA-N 478.977 2.656 0 1 JFAF CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(NS(C)(=O)=O)cn23)CC1 1857772985 AJVPHKPASVPCTQ-UHFFFAOYSA-N 461.975 2.690 0 1 JFAF COc1ccc(CNC(=O)[C@H]2CCC[C@H](NCc3ccc(OC)nc3)CN(C)C(=O)C2)cc1 2356302601 ZUZPNPLHBCGMBW-SFTDATJTSA-N 454.571 2.522 0 1 JFAF CC(=O)OCC=C(C)CC[C@H](O)[C@@](C)(O)C[C@@H]1C=C(CCC=C(C)COC(C)=O)C(=O)O1 2356632726 PYHNWCDPXQSNQA-FIXSFTCYSA-N 452.544 2.919 0 1 JFAF CCCCO[C@@H]1C[C@@H](C(=O)NCc2ccccc2N)N(C(=O)CNC(=O)OCc2ccccc2)C1 4202170 BHQXCLUVZNFTTF-GGAORHGYSA-N 482.581 2.598 0 1 JFAF Nc1nc(N2CCN3C[C@H](COc4cccc5cnccc45)CC[C@H]3C2)nc2nc(-c3ccco3)nn12 13585832 LBDWEHSOAXQGLV-MJGOQNOKSA-N 497.563 2.889 0 1 JFAF CN(CCC1CCNCC1)C(=O)c1ccc2c(c1)N[C@@H](CC(=O)O)C(=O)N(CCc1ccccc1)C2 13782904 BIIVGTIHIPJAHG-VWLOTQADSA-N 492.620 2.988 0 1 JFAF O=C(NCc1ccccc1Cl)[C@@H]1CCCN1S(=O)(=O)c1ccc(-c2ccc(=O)[nH]n2)s1 20576957 BZHBMSBDTQEFLG-INIZCTEOSA-N 478.983 2.621 0 1 JFAF O=C(Nc1cccc(C(F)(F)F)c1)O[C@@H]1CO[C@@H]2[C@@H](NC(=O)c3ccc4c(c3)OCO4)CO[C@@H]12 25226321 CNXCQUWHDVQKEQ-PIKADFDJSA-N 480.395 2.947 0 1 JFAF biogenic CCCOC(=O)[C@@H](C)NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1 27850895 UCVYEEKKCSVGEW-NQIIRXRSSA-N 470.522 2.873 0 1 JFAF C[C@@H]1CCCCN1CCCNC(=O)c1ccc2c(=O)n(Cc3cccc(F)c3)c(=O)[nH]c2c1 28640978 PIAFGUKCAQUVQS-QGZVFWFLSA-N 452.530 2.872 0 1 JFAF C[C@H](SCCO)c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2SCCO 34074986 VNCLNAPVNKWICE-OKAXHXGCSA-N 470.565 2.557 0 1 JFAF biogenic CCCCOc1cccc(C(=O)NCCN2CCCN(C[C@@H]3COc4ccccc4O3)CC2)n1 40917448 RVIXAJHMKWFIKC-OAQYLSRUSA-N 468.598 2.838 0 1 JFAF CC(C)C[C@H](NC(=O)N[C@@H](C(=O)O)c1ccc(O)c(I)c1)C(=O)OC(C)C 45353400 UKLPNWBKDWKCMC-DZGCQCFKSA-N 492.310 2.788 0 1 JFAF O=C(N[C@@H](CCN1C[C@H]2CN(C(=O)c3ccccn3)C[C@H]2C1)c1cccc(F)c1)[C@@H]1CCOC1 64373219 KMFPAWLCWIGZSQ-JFYQVNSESA-N 466.557 2.509 0 1 JFAF CC(=O)O[C@H](CCc1ccc(O)c(OC2CCNCC2)c1)C[C@@H](O)CCCCCNC[C@H](C)O 85628439 SMLNWPORSUWYSR-NGYIFUPDSA-N 480.646 2.669 0 1 JFAF biogenic,in-vitro COc1cccc(Cn2c(N3CCC[C@@H](N)C3)nc3c4cc(C(=O)O)ccc4n(C)c(=O)c32)c1 95560768 MEIJNMDRIAKSBU-QGZVFWFLSA-N 461.522 2.571 0 1 JFAF Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCN(c2ccc(S(C)(=O)=O)cc2)CC1 95584583 DOIXOAWUUYLHSN-UHFFFAOYSA-N 464.897 2.616 0 1 JFAF CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3C)cc2OC[C@@H](C)NC[C@H]1C 95687747 ZHMPQINKGZDZEH-HMFYCAOWSA-N 475.611 2.889 0 1 JFAF COc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCC3)C3CCCCC3)n2)cc1OC 95755289 ZGWGAAKMDBNVFV-UHFFFAOYSA-N 470.574 2.577 0 1 JFAF CNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Nc4ccccc4F)cc3C(=O)N2C)O1 95889186 MDBHRGHVNIPZBB-MFMILTCTSA-N 470.501 2.986 0 1 JFAF CN1C(=O)c2cc(NC(=O)c3cscn3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCC3CC3)CC[C@H]21 95889410 MSWYPIJXYCOUHC-BSIFCXSSSA-N 484.578 2.692 0 1 JFAF CN1Cc2ccc(Nc3nc4c(NCc5cccnc5N(C)S(C)(=O)=O)cccn4n3)cc2C1 96169688 ZYQANMJWXRTHQW-UHFFFAOYSA-N 478.582 2.821 0 1 JFAF CCCN1C(=O)[C@H]2[C@@H](C(=O)Nc3cccc(OC)c3)[C@H]3C=C[C@]2(O3)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1C 101208958 UMQQHEZCQAYKEE-NPYXCMMHSA-N 481.593 2.889 0 1 JFAF CCN(CC)CCCn1c(=O)/c(=C\c2ccccc2O)s/c1=C1\C(=O)Nc2ccc(C)cc21 101747730 PGGGDHIVFAZZRO-QOMAXXMTSA-N 463.603 2.636 0 1 JFAF O=C(c1c(C(F)(F)F)[n+]([O-])c2ccccc2[n+]1[O-])N1CCN(c2ccc(Cl)cc2)CC1 102893394 IXFXNEDFNDUOPY-UHFFFAOYSA-N 452.820 2.741 0 1 JFAF CN(C)CCOc1cccc(N2C(=O)c3ccccc3[C@]2(O)c2ccc3c(c2)NC(=O)CO3)c1 116256575 OOTCUEWWVVGHKG-AREMUKBSSA-N 459.502 2.812 0 1 JFAF C[C@H](O)[C@@H](O)C(=O)N(CCCN1[C@H]2CC[C@@H]1C[C@H](c1cccc(C(N)=O)c1)C2)Cc1ccccc1 117298273 ZZORGOGCPJYOJG-WBZPMCRCSA-N 479.621 2.657 0 1 JFAF N=C(N)c1ccc(OC(=O)c2ccc(CCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)s2)c(F)c1 145983118 ITLSKYUNIVTASU-SFHVURJKSA-N 499.520 2.841 0 1 JFAF COc1ccc2oc(C(=O)NCC[C@@H](O)CN3CCN(c4ccccc4OC)CC3)cc2c1 169702872 QUNLMOZINVAHIJ-LJQANCHMSA-N 453.539 2.753 0 1 JFAF C[C@@]1(c2cc(NC(=O)c3ncc(Cl)cc3F)ccc2F)CS(=O)(=O)C2(CCOCC2)C(N)=N1 207726203 RDYMLTPWDRZZSE-FQEVSTJZSA-N 498.939 2.816 0 1 JFAF Cc1ncc(F)cc1-n1c([C@H](C)Nc2nc(N)nc(N)c2C#N)nc2cccc(Cl)c2c1=O 220855780 JIJIMEWVASJBFP-JTQLQIEISA-N 465.880 2.881 0 1 JFAF C[C@@H](C(=O)NC1[C@H]2CC3(O)C[C@H]1CC(F)(C2)C3)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 253686372 UNJXSHLBIKAOCS-ZBRJQLIVSA-N 470.511 2.759 0 1 JFAF CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4cc(-c5ccc(N)c(N)c5)ccc4[nH]3)cc2)CC1 586957228 SNPVHDHJZNQAQP-UHFFFAOYSA-N 490.589 2.914 0 1 JFAF COc1ccc(Cc2nc3c(F)c(F)c(F)c(F)c3[nH]2)cc1S(=O)(=O)N1CCOCC1 586957341 ZBSYXWIGTFMGRI-UHFFFAOYSA-N 459.421 2.740 0 1 JFAF O=S(=O)(c1ccc2nc(-c3nnn(Cc4cccc(F)c4)c3Cl)[nH]c2c1)N1CCOCC1 587161359 NBKDJRYLJPUROT-UHFFFAOYSA-N 476.921 2.683 0 1 JFAF COC(=O)C1=C(OC)C(=O)OC12C=CC1(C=C2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587840498 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2.863 0 3 JFAF CC(=O)Nc1ccc(CN(C)c2c(C)nc3ccc(C(=O)N4CCN(C(C)=O)CC4)cn23)cc1 61895417 HXZJZQOKLJXGNH-UHFFFAOYSA-N 462.554 2.542 0 3 JFAF C[C@@]1(C(=O)NS(=O)(=O)Cc2ccccc2C(F)(F)F)CCN1C(=O)Cc1cccs1 61903076 OEQXXEFCYILBLZ-SFHVURJKSA-N 460.499 2.947 0 3 JFAF CSCC[C@@H](c1nnnn1Cc1ccccc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1 72138489 WXLQWHCHWCXAEY-QFIPXVFZSA-N 477.638 2.944 0 3 JFAF COc1cc(F)ccc1N1CCN(CCCNc2c(C(=O)N(C)C)cnc3c2nc(C)n3C)CC1 13764608 WVWJSNRBDAWBBF-UHFFFAOYSA-N 483.592 2.750 0 1 JFAF COC(=O)[C@@]1(CCSC)N[C@@H](c2ccc(O)c(OC)c2)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]21 20150660 NXIQXVHLXVZLII-PDFGSZSQSA-N 484.574 2.824 0 1 JFAF Cc1ncoc1-c1nnc(SCCCN2CCc3cc4c(cc3CC2)OCC(=O)N4)n1C 29127178 HAJIPROMBKTILW-UHFFFAOYSA-N 454.556 2.692 0 1 JFAF CC1(C)OC(=O)C=C[C@]2(C)[C@H]1CC(=O)[C@@]1(C)[C@@H]2[C@H](O)C[C@@]2(C)[C@@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]321 34953367 OZGKITZRRFNYRV-MOJAUXLNSA-N 470.518 2.895 0 1 JFAF in-man CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC3=NCCN3C)[C@@H]2SC1 40812504 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COc1cc(/C=C\C(=O)N(CCCCN)CCCNC(=O)/C=C/c2ccc(O)cc2)ccc1O 238760753 LWHIPQZQICEKDQ-MGDWIPCISA-N 467.566 2.907 0 1 JFAF C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1[C@@H](C)CC 299884164 SOSDGVWSIUSKRY-PMOQBDJRSA-N 470.614 2.587 0 1 JFAF O=S(=O)(c1cc(Br)cc(-c2nc3nc(Cl)c[nH]c-3n2)c1F)N1CCOCC1 587136138 BUNWPGXRHHFHKR-UHFFFAOYSA-N 476.715 2.547 0 1 JFAF Cc1nc2nc(-c3nn(CC(=O)O)cc3I)[nH]c2cc1Br 587185531 KXCQQZNBBKGUHC-UHFFFAOYSA-N 462.045 2.582 0 1 JFAF CCN(CC)c1ccc(-c2nn(C(=O)c3ccc(S(N)(=O)=O)cc3)c(=O)c3ccccc23)c(O)c1 587667947 WLSJYUQWMGFABE-UHFFFAOYSA-N 492.557 2.951 0 1 JFAF O=C1[C@@H]2Cc3nc[nH]c3[C@@]3(C[C@H](c4ccccc4)Oc4ccc(O)cc43)N2C(=O)[C@@H]2CCCN12 963209876 YTGWIQZPPXLGNF-AIFZUELHSA-N 456.502 2.641 0 1 JFAF CC[C@H](C)[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@@H](C)N(C)C1=O 1772609699 BKXYALZSNJMXIV-OMDOPDFPSA-N 488.673 2.510 0 1 JFAF C[C@H](C(=O)N1CCOCC1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)COc3ccccc3)[C@H](C)[C@H]2[C@H]1O 2356409698 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JFAF O=c1[nH]c2ccc(F)cc2n1C1CCN(C2CCN(S(=O)(=O)c3ccccc3)CC2)CC1 45484195 XWZNKQSARMNAJJ-UHFFFAOYSA-N 458.559 2.959 0 1 JFAF C[C@H](N)C1(O)CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C1 60325247 ROZUZKLWYFJFQI-VIFPVBQESA-N 491.251 2.986 0 1 JFAF Cc1cccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(-c2ccc(F)cc2)s1 64564853 LQCIKRNQMUFICQ-PFKOEMKTSA-N 460.523 2.632 0 1 JFAF Cc1c2c(n3c1CCN(C(=O)CN)CC[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O 71341187 HYAWGUWFSYALPC-HNNXBMFYSA-N 465.598 2.574 0 1 JFAF Nc1nc(C(F)(F)F)cc2c1[nH]c(=O)n2Cc1ccnc(N2CCC[C@H]2CN2CCCC2)c1 72126138 LHAPMJGJXCWQIT-HNNXBMFYSA-N 461.492 2.834 0 1 JFAF CCCCO[C@H]1C[C@@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)CP(=O)(OCC)OCC)C1 82198719 YSUCLGOZCFUINQ-FHWLQOOXSA-N 464.540 2.562 0 1 JFAF NC(=O)CN1CCN(Cc2nc(-c3cn(CC4CCOCC4)c4c(Cl)cccc34)ns2)CC1 84587622 LMYLJJVBZNQYJN-UHFFFAOYSA-N 489.045 2.843 0 1 JFAF COc1cc2c(cc1O[C@H]1OC[C@@H]3[C@@H](c4cc5c(cc4OC)OCO5)OC[C@]13OC(C)=O)OCO2 85531514 ZGBQEJGNORPNKC-VBLLFZBCSA-N 488.445 2.586 0 1 JFAF biogenic,in-vitro CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3ccc(OC)cc3F)CCCCC2)CC1 95583769 RDGWRKUKCQEEHQ-UHFFFAOYSA-N 455.596 2.624 0 1 JFAF O=C(NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)Nc1ccc(Cl)cc1 95676292 SOXWEHYVEMBZTM-DFQSSKMNSA-N 485.965 2.878 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCOCC2)Oc2ncc(-c3cccc(F)c3)cc2C1=O 95700341 DZKMYZURYNFGKF-NXMSCROESA-N 499.583 2.993 0 1 JFAF COCCNC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(F)cc4)ccc3O[C@@H]2[C@H](CO)O1 95899975 CRKDXZHCMLJYOE-YZBYQZESSA-N 473.501 2.617 0 1 JFAF COc1ccc(NC(=O)N[C@@H]2CC[C@@H](CCNS(=O)(=O)c3cccc(Cl)c3)O[C@H]2CO)cc1 95907539 NWUDVHKVRBWOCH-TYPHKJRUSA-N 498.001 2.747 0 1 JFAF COc1ccccc1N1CCN(CCCN2C(=O)[C@H]3[C@H](C2=O)[C@H]2C(C)=C[C@@]3(OC(C)=O)C[C@@H]2C)CC1 101177707 SZYCTBFARGECPN-GAQITVIRSA-N 495.620 2.726 0 1 JFAF NC(=O)C1(c2ccccc2CCc2nc(Nc3cnn([C@H]4CCNC4)c3)ncc2Cl)CC1 211091835 UMAZVUGSOHOIKQ-KRWDZBQOSA-N 451.962 2.907 0 1 JFAF CC1=CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@]12CC[C@](C)(CC(=O)O[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O)O2 238752717 SLPKODRFYLWMCT-RLLCQQNCSA-N 452.588 2.849 0 1 JFAF NC(=O)/C=C\c1ccc2c(c1)S(=O)(=O)NC(c1c(O)c3cc(F)ccc3n(CCC3CC3)c1=O)=N2 471915180 JLZKCYBREGQBPD-YWEYNIOJSA-N 496.520 2.515 0 1 JFAF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4nc(N)nc(Cl)c4[nH]3)cc2)cc1 586944454 RCNXTGKPOSDJRQ-UHFFFAOYSA-N 456.915 2.937 0 1 JFAF Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2cc(I)cnc2[nH]1 586946178 OFZFPBORLGQUEP-CYBMUJFWSA-N 498.346 2.995 0 1 JFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cccc(S(=O)(=O)NCC(=O)O)c2)N1 587839401 GWXVPDQJSJJJNM-WLRWDXFRSA-N 471.348 2.749 0 1 JFAF Cn1c(=O)c(NC(=O)c2cccc(-c3ccccc3)c2)cc2cnc(N3CCN(CCO)CC3)cc21 653893450 ORLQCFCEPHADBS-UHFFFAOYSA-N 483.572 2.967 0 1 JFAF O=S(=O)(NCCN1CCNCC1)c1ccc(NC2CCCCC2)c(NCc2ccncc2)c1 1857538308 BTQKKKXPFNNHRI-UHFFFAOYSA-N 472.659 2.622 0 1 JFAF CC(C)[C@@H](C)[C@@H](O)C[C@H](C)[C@@H]1CC(=O)[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356800457 QCFFWBXVVDQIHE-RQKVWCERSA-N 480.686 2.777 0 1 JFAF CN1[C@H]2CCN(Cc3cn(C)c4ccccc34)[C@@H]2C(=O)NC[C@H]1CCC(=O)NCc1cccs1 2356817213 DISIVOHXIWCDQJ-VPHKFGTKSA-N 479.650 2.710 0 1 JFAF COC(=O)C1=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCCCOC(C)C 12480088 ZDWXZYXHBYWKAH-FXAWDEMLSA-N 464.584 2.778 0 3 JFAF C[C@@]1(C(=O)NS(=O)(=O)c2ccc(Br)cc2)CCN1C(=O)C1(c2ccccc2)CC1 61927658 BSQCQXYESMRLBT-FQEVSTJZSA-N 477.380 2.977 0 3 JFAF CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(C)=O)c1cc(C(=O)N(C)C)ccc1O2 787557 MAPKJLBTSQVVRN-RBBKRZOGSA-N 457.571 2.621 0 1 JFAF Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cc(Cl)ccc1CN 13553588 GLLFTKWSGWTUNM-UHFFFAOYSA-N 488.997 2.527 0 1 JFAF NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@]1(O)c2ccccc2-c2ccncc21 13641358 ANOXSUPUBDVQLH-JYFHCDHNSA-N 476.964 2.717 0 1 JFAF CSCCC(=O)NCCc1ccc(S(=O)(=O)N2CCN(C3CCCCC3)C2=N)cc1 28018216 FRGHVOHKGCNKGC-UHFFFAOYSA-N 452.646 2.672 0 1 JFAF Cc1nn(C)c2ncc(C(=O)N[C@H](C)[C@](O)(Cn3cncn3)c3ccc(F)cc3F)c(Cl)c12 29548214 LGPNRNKNCSFAAB-XUSGNXJCSA-N 475.887 2.506 0 1 JFAF CC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C 29555451 QXGARSOCVVMJQH-KURKYZTESA-N 487.494 2.843 0 1 JFAF CC1(C)O[C@@H](CC(=O)O)[C@]23CO[C@H](C(=O)[C@]4(C)[C@@H]2CC[C@@]2(C)[C@@H](c5ccoc5)OC(=O)[C@H]5O[C@]524)[C@H]13 49872511 WCUZRQHRKOLHQW-GBLWTTRQSA-N 486.517 2.674 0 1 JFAF Cc1cn(C/C=C\CP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)c(=O)[nH]c1=O 66101340 HNBXERAQEPUBAG-HJWRWDBZSA-N 488.474 2.721 0 1 JFAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)c2cc(OC)ccc2OC)C1 82197988 CNJRKAMWBDQZLR-OFCAXSSNSA-N 450.576 2.627 0 1 JFAF CC(=O)O[C@@H]1C[C@@H](C)[C@](O)(CCC2=CC(=O)OC2)[C@@]2(CO)[C@@H](O)CC[C@@](C)(C3CCCC3)[C@H]12 85542395 CVBXQOIKYVQTKF-MFOWRJSCSA-N 464.599 2.899 0 1 JFAF biogenic,in-vitro C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)Cc1ccc(C(F)(F)F)cc1 95603735 QAXWADXATYBNKX-NPPFBWRTSA-N 497.562 2.953 0 1 JFAF COCc1cn(CC[C@H]2CC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3)[C@H](CO)O2)nn1 95678085 ZOURSNKVQGBTHH-KURKYZTESA-N 457.453 2.564 0 1 JFAF COc1ccccc1S(=O)(=O)Nc1ccc2c(c1)OC[C@@H](C)NC[C@H](C)[C@@H](OC)CN(C)C2=O 95687590 FIIUFTBHWQMKFJ-JKSBSHDWSA-N 491.610 2.590 0 1 JFAF COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1cccnc1)C[C@@H](C)[C@@H](OC)CN(C)C2=O 95690943 MONOFYZVTFTEBW-IMWIBFENSA-N 484.597 2.673 0 1 JFAF O=C(Cc1ccccn1)NCC[C@@H]1CC[C@@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H](CO)O1 95906965 FLNGFCNGRSDFAH-XUVXKRRUSA-N 480.487 2.879 0 1 JFAF Cc1ccc(S(=O)(=O)NCC[C@H]2CC[C@@H](NC(=O)Nc3cccc(F)c3)[C@@H](CO)O2)cc1 95907275 VJMZOTWMGXBKQX-HMXCVIKNSA-N 465.547 2.533 0 1 JFAF COC(=O)[C@H]1C[C@@H]2COC[C@H](C1)[C@H]2NC(=O)[C@@]1(C)CCCN1S(=O)(=O)c1cccc(Cl)c1C 101543647 HPTXYEAGBKMMKR-GGPBXILRSA-N 499.029 2.522 0 1 JFAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2)[C@@H]1C(=O)NCCCN1CCN(C)CC1 104231604 GUHBDYRIONXACS-NOZRDPDXSA-N 450.583 2.931 0 1 JFAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(I)cc3[nH]2)[C@H](C)O)cc1 586934685 ABTBMQOTXZLYSA-MGPLVRAMSA-N 487.319 2.577 0 1 JFAF CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)C(C)C)cc1 586935658 FUEQUOLHQZYXFD-DEOSSOPVSA-N 498.653 2.626 0 1 JFAF CCCCOc1cc2nc(-c3cccc(S(=O)(=O)NCC(N)=O)c3)[nH]c2cc1Br 586936219 OBZVHEPDUXVQIH-UHFFFAOYSA-N 481.372 2.935 0 1 JFAF COc1cc2c3c(c1)O[C@@](C)(c1cccc(S(=O)(=O)N4CCC(C(=O)O)CC4)c1)[C@@H](C2)C3=O 587450901 VWYIVBLGBAELDK-CYFREDJKSA-N 471.531 2.843 0 1 JFAF COc1ccc(N=c2[nH]c(N3C[C@H](C)N[C@H](C)C3)ncc2F)cc1NC(=O)c1cccc(F)n1 1857562114 UBVGPRNMWQKSJU-OKILXGFUSA-N 469.496 2.763 0 1 JFAF N=C(N)NCCNC(=O)c1cccc(-c2cccc(NC(=O)[C@@H](N)Cc3c[nH]c4ccccc34)c2)c1 1857629627 PKMHKOVWYNUZFV-QHCPKHFHSA-N 483.576 2.556 0 1 JFAF C=CC(=O)N[C@@H]1CN(c2ccc(C(N)=O)c(Nc3ccc(CCN4CCCC4)cc3)n2)CC12CC2 1857765944 QHTCBKSTMRXBEA-JOCHJYFZSA-N 474.609 2.833 0 1 JFAF COc1ccc(-c2cc(C[C@@H]3CNCC[C@H]3CC(=O)N3CCN(C4=CC=C[CH]N4)CC3)no2)cc1 2356834940 UGFLSLKHNATSCU-FCHUYYIVSA-N 476.601 2.815 0 1 JFAF CCc1nc2ccc(C(=O)N3CCC[C@H](C(N)=O)C3)cn2c1N(CCC(C)C)CCN(C)C 61897589 KBCRJTCGGWWTPN-IBGZPJMESA-N 456.635 2.648 0 3 JFAF COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N[C@H]2CCCCNC2=O)c(OC)c1 773110 JHFSUWWCKWUVNO-FJIJXJHWSA-N 480.565 2.647 0 1 JFAF COc1ccc(S(=O)(=O)N2C[C@H](C(=O)N3CCNCC3)c3ccccc32)c2ccccc12 13974598 HLGMXGTZZOBOSI-FQEVSTJZSA-N 451.548 2.573 0 1 JFAF N=C1N(C2CCCCC2)CCN1S(=O)(=O)c1ccc(CCNC(=O)c2cccnc2)cc1 28092533 ODMDNMOZCGPMCW-UHFFFAOYSA-N 455.584 2.628 0 1 JFAF CSc1ccc(/C=C2\N=CN(NS(=O)(=O)c3ccc(Cl)c(C(=O)O)c3)C2=O)cc1 36151596 KGOACNOBHXCLBC-PXNMLYILSA-N 451.913 2.865 0 1 JFAF N=C(N)NCCC[C@@H](NC(=O)c1ccnc2ccccc12)C(=O)NCc1ccc(C(F)(F)F)cc1 38149858 UQWCBCKWYHXVGQ-HXUWFJFHSA-N 486.498 2.932 0 1 JFAF COC(=O)[C@H](CC(C)C)NC(=O)N[C@@H](C(=O)O)c1cc(Br)c(O)c(Br)c1 45348405 DERGPJYUTVHDMK-NWDGAFQWSA-N 496.152 2.930 0 1 JFAF COc1ccc2c(c1)C[C@H](c1nc3c(OCCN(C)C)cc(-c4cn[nH]c4)cc3c(=O)[nH]1)CO2 66101476 BMDFYXCSYVMATG-KRWDZBQOSA-N 461.522 2.981 0 1 JFAF Cc1c(Cl)c(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@H]3CC(C)(C)C[C@@]3(O)C=C(CO)[C@]12O 71296954 SETJNSDQZJKGBR-ORDITMOKSA-N 452.931 2.826 0 1 JFAF CCOC(=O)CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C[C@@H]1C 72114422 WLPJJLLHECMMDW-AWEZNQCLSA-N 475.517 2.646 0 1 JFAF COc1cc(-c2nc(NC3CCCC3)ncc2C(=O)N2CCN(C(C)=O)CC2)cc(OC)c1OC 82144043 UJQMTKUVLSVRTD-UHFFFAOYSA-N 483.569 2.828 0 1 JFAF CC(C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccccc1 82235503 VYQLNHZZNSPEAJ-LOSJGSFVSA-N 492.620 2.555 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3C)cc2OC[C@H](C)NC[C@@H]1C 95687746 ZHMPQINKGZDZEH-NPPFBWRTSA-N 475.611 2.889 0 1 JFAF CC(C)(CC(=O)NC1[C@H]2CC3C[C@H]1CC(C(N)=O)(C3)C2)NS(=O)(=O)c1cccc(Cl)c1F 103270242 VYIUDIHCXDTGAE-IYUXKNHUSA-N 486.009 2.723 0 1 JFAF Cc1c(OC(C)C)nn2c(=N)n(CC(=O)c3cc(OCCO)cc(C(C)(C)C)c3)nc2c1C 115497905 ZIJYIUFEHCFHTN-UHFFFAOYSA-N 455.559 2.966 0 1 JFAF Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(NCCN2CCN(C)C[C@@H]2c2ccccc2)nc1 199935306 KJIKNIONOBEQAK-JOCHJYFZSA-N 483.642 2.633 0 1 JFAF CNC(=O)c1ccc(Nc2nc3c(c(Nc4ccccc4S(=O)(=O)NC(C)C)n2)CCN3)cc1 200869987 VHFMJFZQWORBRN-UHFFFAOYSA-N 481.582 2.978 0 1 JFAF Cc1c(Cc2ccccc2S(=O)(=O)c2cccc(F)c2)c2c(n1CC(=O)O)CCNC2=O 205455176 XXFNFZUDTORRKP-UHFFFAOYSA-N 456.495 2.730 0 1 JFAF C[C@@H]1C[C@@]2(C)CC(=O)[C@H]1[C@H]1C(=O)N(OCCCN3CCN(c4ccccc4F)CC3)C(=O)[C@H]12 261081166 BSIWBLLWIUFSRD-XDGBYJFBSA-N 457.546 2.506 0 1 JFAF O=C(O)c1ccc(S(=O)(=O)NCCCCN2C(=O)c3cccc4cccc(c34)C2=O)cc1 299833827 WZYZEXWGNGDKAB-UHFFFAOYSA-N 452.488 2.893 0 1 JFAF Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)C3(F)CCC3)CC2)c1F 299834605 USJBZXQTBYDIJL-UHFFFAOYSA-N 482.509 2.777 0 1 JFAF CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1[C@H](C)CC 299886710 XQTKFOPMLXLSOH-UEVCKROQSA-N 472.630 2.893 0 1 JFAF CCOC(=O)[C@]1([C@@H]2CCOC2=O)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963421001 XOGLRJCPDVMDJG-FXABVQRQSA-N 476.485 2.641 0 1 JFAF COc1ccccc1-c1nc(N)c2ncn([C@@H]3O[C@H](COCc4ccccc4)[C@@H](O)[C@@H]3F)c2n1 1857640446 NHCOVRVQIAHLRR-DSPLJNTKSA-N 465.485 2.897 0 1 JFAF CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)[C@H](CC(C)C)NC)[C@H](C(C)C)Oc2ccc(cc2)C=CNC1=O 2356402069 XTUMOHUXWFAFRF-PKBMHHEFSA-N 486.657 2.840 0 1 JFAF CCCCCCN1CCN([C@@H]2CN(Cc3cn(Cc4ccc(Cl)cc4)nn3)S(=O)(=O)C2)CC1 95604881 GGJGLURJXVUYRY-HSZRJFAPSA-N 495.093 2.692 0 3 JFAF COc1cc(-n2c(C)nc3cc(C(=O)N4CCN(C(C)=O)CC4)ccc32)cc(OC)c1OC 201461113 OZIGKOMOZRBYJI-UHFFFAOYSA-N 452.511 2.664 0 3 JFAF COc1ccc(Br)cc1[C@H]1ON=C(c2ccccc2)[C@@H]1C(=O)NCCN1CCOCC1 766928 CTCGWYARRYCTDS-RBBKRZOGSA-N 488.382 2.998 0 1 JFAF CC(C)C[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 777282 JRKKLSUAPLHPRN-DQEYMECFSA-N 492.620 2.555 0 1 JFAF CC(C)[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1 777397 VKIJANJGVRXASP-PKTZIBPZSA-N 470.614 2.503 0 1 JFAF Cc1sc2ncn(CC(=O)N3CCC(C)CC3)c(=O)c2c1S(=O)(=O)N1C[C@@H](C)C[C@@H](C)C1 9935546 PDQGRNKPZGAGOP-IYBDPMFKSA-N 480.656 2.692 0 1 JFAF NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)no3)s2)cc1 20581027 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O=P(O)(O)C(Nc1ncnc2sc(-c3ccc(OC4CC4)cc3)cc12)P(=O)(O)O 103276790 PQMXODSLXCHEMQ-UHFFFAOYSA-N 457.341 2.950 0 1 JFAF N#Cc1ccc2c(c1)CN(C(=O)Nc1ccc(C(=O)N3CCN(C(=O)[C@H]4CCCO4)CC3)cc1)C2 166952119 DMZFXNSMTQJBCZ-HSZRJFAPSA-N 473.533 2.569 0 1 JFAF COC(=O)[C@@]1(CCSC)N[C@@H](c2ccc(O)c(OC)c2)[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]21 169354990 NXIQXVHLXVZLII-HSGJQSDISA-N 484.574 2.824 0 1 JFAF O=C1N[C@](O)(CCn2cnc3cc[nH]c3c2=O)C(OCc2ccccc2)=C1OCc1ccccc1 473151821 RHKVPWPYDLZIDV-SANMLTNESA-N 472.501 2.578 0 1 JFAF Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2ccc(N3CCN(C)CC3)cc2[nH]1 586945525 ILESKXCPJSLVIY-IBGZPJMESA-N 469.611 2.747 0 1 JFAF O=S(=O)(Cc1nc2nc(Br)c[nH]c-2n1)Nc1ccc(N2CCCCC2)cc1 586951307 ULYXIEQFKZBPGJ-UHFFFAOYSA-N 451.350 2.999 0 1 JFAF CC(C)(C)OC(=O)CN1CC[C@@]2(C[C@H]1C(=O)O)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587586589 ITOJZMIJHLOMSU-ZCPGDWHISA-N 469.490 2.983 0 1 JFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(S(=O)(=O)NCCCO)cc2)N1 587841110 PPHAAXIVOMDCEW-BLVKFPJESA-N 457.365 2.873 0 1 JFAF O=C(O)c1cccc2c1CC[C@@]21N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21 963666968 MKUWAFNKOMVMOR-QONNDPFASA-N 486.524 2.607 0 1 JFAF CN(C)CCCNC(=O)c1nn(C)cc1NC(=O)c1cccc(-c2ccnc(NCC3CC3)c2)n1 1857566430 RLELEERFDZWKND-UHFFFAOYSA-N 476.585 2.633 0 1 JFAF C[C@@H](O)CNC(=O)c1ccc2nc(C(O)(c3ccccc3)c3ccccc3)n(CCN(C)C)c2c1 1857595256 XTUZMAIFZPMKQB-HXUWFJFHSA-N 472.589 2.993 0 1 JFAF Cc1ccc(N2CCN(Cc3ccc4c(c3)CN([C@@H]3CCC(=O)NC3=O)C4=O)C2=O)cc1Cl 1857643277 IDKCOYRQNGTXHA-HXUWFJFHSA-N 466.925 2.852 0 1 JFAF CCNC(=O)c1ccc2c(ccn2-c2ncc3c(n2)N(c2ccn(C)n2)[C@H](CC)C(=O)N3C)c1 1857746588 CPIIAGDTJAFNTI-QGZVFWFLSA-N 458.526 2.797 0 1 JFAF Cc1cc(C(=O)Nc2ccc([C@H](O)[C@@H]3COCC(=O)N3CCCc3ccccc3)cc2)n(C)n1 2356288039 URKNOEQRXOVOCD-ZCYQVOJMSA-N 462.550 2.874 0 1 JFAF C[C@]1(CO)[C@H](O)CC[C@]2(C)[C@@H](CC(=O)N3CCOCC3)c3nc(-c4cccnc4)sc3C[C@@H]12 2356675774 DKNYCUMQWARARD-WJJQBRBUSA-N 471.623 2.870 0 1 JFAF COc1ccc(S(=O)(=O)N2CCCC[C@H]2c2cc(C(=O)NCc3cccnc3)no2)cc1 61908011 WVCDMWYQYYHBLS-FQEVSTJZSA-N 456.524 2.924 0 3 JFAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCCN1CCCC1=O)C(=S)NC)CC(C)(C)O2 765358 USOZEGQSOLZYAW-ICSRJNTNSA-N 490.670 2.608 0 1 JFAF COC(=O)[C@@]12CC[C@](C(=O)OC)(Cc3c(c4ccccc4n3S(=O)(=O)c3ccccc3)C1)C2=O 1654768 HXWVIOWWKCGNNQ-DQEYMECFSA-N 481.526 2.659 0 1 JFAF COC(=O)[C@]12CN(C)C[C@](C(=O)OC)(C1=O)[C@@H](c1ccccc1F)N(C)[C@@H]2c1ccccc1F 28118274 GUFUGTWQGUXQLU-OUYJLQGDSA-N 472.488 2.526 0 1 JFAF C[C@]12Oc3cc(-c4ccc(Cl)nc4)oc(=O)c3C(=O)[C@@H]1[C@@]1(C)CC[C@H](O)[C@@](C)(CO)[C@@H]1C[C@@H]2O 28760324 RKEUSQXKXASQAN-XMBXBXBTSA-N 489.952 2.846 0 1 JFAF COC(=O)[C@]12CN(C)C[C@](C(=O)OC)(C1=O)[C@H](c1ccc(F)cc1)N(C)[C@@H]2c1ccc(F)cc1 36221432 ZEWPCTBEIMKDSX-IHQJUFEGSA-N 472.488 2.526 0 1 JFAF CN1CCC(N2CCN(C(=O)Cc3csc(NC(=O)c4ccc(Cl)s4)n3)CC2)CC1 43122366 WNNDWCCTQMTXDK-UHFFFAOYSA-N 468.048 2.891 0 1 JFAF C[C@H](NC(=O)CN(c1ncnc2c1ncn2[C@H]1CCCCO1)C1CC1)C(=O)OCc1ccccc1 45340134 CRGMVSTXFASMRB-LAUBAEHRSA-N 478.553 2.742 0 1 JFAF COc1ccccc1N1CCN(CCn2[nH]c(=O)c3c(C)n(-c4ccccc4)c(C)c3c2=O)CC1 72118787 MNWGTFZZQZIXMV-UHFFFAOYSA-N 473.577 2.928 0 1 JFAF CCOC(=O)[C@@H](CCc1ccccc1)[S@](=O)[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21 73224369 UOQBBOUITFIGTK-XIBSMPARSA-N 463.596 2.932 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H](C)N(C(=O)C2CCCC2)C[C@H]1C 95679181 SZILYABJVRCWHA-DRSNIGMVSA-N 495.642 2.581 0 1 JFAF C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)Cc1ccccn1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O 95726808 PGGRAQXPXISVHU-PYEMCDTOSA-N 487.622 2.584 0 1 JFAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)CC1CC1 95732500 NQKVBKPKEYEFNC-HBUWYVDXSA-N 461.422 2.560 0 1 JFAF CC1(C)OC(=O)C=C[C@@]2(C)[C@H]1CC(=O)[C@]1(C)[C@@H]2[C@@H](O)C[C@]2(C)[C@@H](c3ccoc3)OC(=O)[C@H]3O[C@@]321 100779476 OZGKITZRRFNYRV-DFVBAPIXSA-N 470.518 2.895 0 1 JFAF endogenous,in-man O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2cccc(F)c2)[C@H]1C(=O)c1cc2ccccc2o1 110942047 GVCDJZJNQAPHSQ-VXKWHMMOSA-N 450.466 2.856 0 1 JFAF Cc1nc([C@@](C)(CS(C)(=O)=O)NC(=O)c2cc(OCC(F)(F)F)c(C3CCC3)cn2)no1 146381282 VELIFIGTMFBRPH-GOSISDBHSA-N 476.477 2.671 0 1 JFAF CC(C)[C@@H]1c2nc3ccc(S(C)(=O)=O)cc3n2CCN1c1ncc(CO)c(C(F)(F)F)n1 147710032 MWSOCMMZIFOCRI-MRXNPFEDSA-N 469.489 2.958 0 1 JFAF COc1cccc(C(=O)OC2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c1 202165507 SRRQEGZACSJFQI-XMMPIXPASA-N 472.492 2.774 0 1 JFAF CCOc1c(N(C)CC[C@H]2CN(C(=O)OCc3cc(Cl)cc(Cl)c3)CCO2)c(=O)c1=O 209582422 BQIHUEDBAGWHAU-INIZCTEOSA-N 471.337 2.852 0 1 JFAF CCCC[C@H](N)C(=O)Nc1cc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)ccc1N 299861724 LWRHRPQZYICICQ-RXVVDRJESA-N 451.527 2.632 0 1 JFAF CCN(CC)S(=O)(=O)c1ccc2nc(CN(C)S(=O)(=O)c3ccc(F)cc3)[nH]c2c1 587169610 DUHGMGAMUXNHKW-UHFFFAOYSA-N 454.549 2.553 0 1 JFAF Cc1noc([C@H](C)n2c(=O)c3c(nc4n(-c5ccccc5OC(F)(F)F)c(C)cn34)n(C)c2=O)n1 621431832 PHPGLXVXSFQKHS-NSHDSACASA-N 489.414 2.646 0 1 JFAF Cc1sc([C@@H]2CCCN2C(=O)CNS(C)(=O)=O)cc1C(=O)Nc1ncc(Cl)s1 1857649325 SLWVURFIEQTNAL-NSHDSACASA-N 463.006 2.631 0 1 JFAF COC(=O)C1CCN(C(=O)[C@@H]2CN3CC[C@H]2C[C@@H]3Cn2cc(CSc3ccccc3)nn2)CC1 2356827200 HOECWZJESZCSHF-XKCSPQBFSA-N 483.638 2.692 0 1 JFAF COCCCNC(=O)C[C@H]1C[C@H](C(=O)N2CCCCC2)[C@@]2(C)c3[nH]c4ccccc4c3CCN2C1=O 61947005 ZCJQZMMJNVLSKM-VVDSWQSDSA-N 494.636 2.959 0 3 JFAF CN(C)CCCNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc4ccccn34)n2)cc1 6716036 WVRQXMMOQUSLPJ-UHFFFAOYSA-N 451.556 2.765 0 1 JFAF CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC(C(=O)N4CCCC4)CC3)c21 8661438 INHMPJKTBOTGAO-UHFFFAOYSA-N 498.443 2.771 0 1 JFAF CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCO)C(=O)[C@](C)(c1cc(F)cc(F)c1)O2 14966426 CAJZACFJOXOVAH-QHCPKHFHSA-N 455.465 2.782 0 1 JFAF C[C@]1(CO)[C@@H](O)CC[C@@]2(C)[C@H]1C[C@H](O)[C@@]1(C)Oc3cc(-c4ccccc4)oc(=O)c3C(=O)[C@@H]12 28760408 WFDQGTRGUDCCLC-WAIDCVBLSA-N 454.519 2.797 0 1 JFAF CCCc1ccc(S(=O)(=O)Nn2ccc(C)c(CC(=O)NCc3nccc(C)c3F)c2=O)cc1 29040422 OOIFAGMEONPDRY-UHFFFAOYSA-N 486.569 2.743 0 1 JFAF COc1ccc2ncc(F)c(CCN3C[C@@H](O)[C@@H](CNCc4ccc5oc(=O)ccc5c4)C3)c2n1 45190961 PHXIZJBFDRGEDE-PGRDOPGGSA-N 478.524 2.509 0 1 JFAF CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccccc2C1=O 82166844 YONLFANBZSESSR-BMOUEYTDSA-N 470.614 2.815 0 1 JFAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCCc3ccncc3)O[C@@H]1CO2 95661058 HZZTWFWGGHUSNW-UNWVZKJWSA-N 480.565 2.560 0 1 JFAF O=C(C[C@@H]1CC[C@@H](NC(=O)c2cccnc2)[C@H](CO)O1)NCc1ccc(Cl)c(Cl)c1 95675231 AQOAQYOOWGGKER-IPELMVKDSA-N 452.338 2.733 0 1 JFAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(CC1CCOCC1)CC31CN(CC2CCOCC2)C1 95796169 DIQLERVCIGPBME-XMMPIXPASA-N 469.626 2.932 0 1 JFAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(N(C)C)c2O[C@H]1CN(C)C(=O)NC1CCCCC1 95860682 LUEDFXFVYWVEMN-SPEDKVCISA-N 460.619 2.947 0 1 JFAF COC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Cc4cccs4)cc3C(=O)N2C)O1 95892699 VIAXYKVUXVILCJ-ZAAXVRCTSA-N 458.536 2.873 0 1 JFAF O=C(NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2cccc(F)c2)[C@@H](CO)O1)Nc1cc(F)ccc1F 95904901 YXIBIKZVONGEIF-QKYXUNIQSA-N 487.500 2.503 0 1 JFAF O=C1C=CC[C@H]([C@H](O)[C@@H](O[C@H](c2ccccc2)[C@@H](O)[C@H]2CC=CC(=O)O2)c2ccccc2)O1 95910537 FFAHIROHRBNAFE-WHINAXRXSA-N 450.487 2.951 0 1 JFAF biogenic,in-vitro Cc1cc2c(-c3nc4c(c(C5(S(C)(=O)=O)CCOCC5)n3)OC[C@@H]3COCCN43)cccc2[nH]1 218189375 INUXMRVGOVVKPL-INIZCTEOSA-N 484.578 2.581 0 1 JFAF COc1cc(/C=C/C(=O)NCCCN(CCCCN)C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O 238787613 NJAWHKFGQISZLC-QHKWOANTSA-N 497.592 2.915 0 1 JFAF O=C(C[C@H]1CC=CC[C@@H](Cc2ccc(F)cc2)C(=O)O[C@@H](c2ccccc2)CNC1=O)NCCO 253852935 NZJHTYXCVOCKIO-AOHZBQACSA-N 482.552 2.850 0 1 JFAF CC(=O)c1ccc2nc([C@@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1 586936604 PPKNSPXQCGXDCD-HXUWFJFHSA-N 479.562 2.880 0 1 JFAF CN1C(=O)N(CCCC[C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C(=O)[C@H]2[C@H]1N=CN2C 587586750 JIUXOAKNZCMRMN-QEUIGEMPSA-N 492.532 2.845 0 1 JFAF CCOC(=O)C1=C[C@H]([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)C(=O)N(C)C1=N 587759717 MEVYISSXMSIRGL-ZNUZLIQOSA-N 452.324 2.893 0 1 JFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(S(=O)(=O)NCCC(=O)O)cc2)N1 587841030 PBAJUZWXXMHNAZ-JEOXALJRSA-N 471.348 2.965 0 1 JFAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1c(I)cnn1C 587867477 FQEHJYPIHKFNSF-UHFFFAOYSA-N 477.184 2.999 0 1 JFAF CCOC(=O)C1=NN(c2ccccc2)C2=NN/C(=C/c3cccc(Br)c3)C(=O)N12 957574189 SHEADHPSIACCLT-FOWTUZBSSA-N 454.284 2.890 0 1 JFAF CC(=C[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1)[C@@H]1OC(=O)C=CCCC=C[C@H](O)[C@H](O)[C@H]1C 2356562441 UBYNDTKCKXLUTH-BIWVJNMWSA-N 475.582 2.537 0 1 JFAF C[C@H](O)CCCCCC[C@H](O)C=CC(=O)O[C@@H]1CC(=O)[C@@H](O)CCCCC[C@H](C)OC1=O 2356720726 HZLJAFNAFLNMKB-SPNOPHAYSA-N 456.576 2.753 0 1 JFAF COc1cc(C(=O)[C@H]2COC[C@@H]2[C@H](O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC 14616617 RXZQMOJDZOQMMZ-CKJXQJPGSA-N 462.495 2.917 0 1 JFAF C[C@@H](Cc1ccccc1)OCCCS(=O)(=O)CCNCCc1ccc(O)c2[nH]c(=O)sc12 26956051 CPEZPTWGCSCZRH-KRWDZBQOSA-N 478.636 2.880 0 1 JFAF CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4cccc(Br)n4)CC3)c(F)c2)C(=O)O1 27197210 RLBIZRFRILGOAQ-INIZCTEOSA-N 492.349 2.771 0 1 JFAF CC(C)(C)C1=NN(C(=O)[C@H](CCCCN)N[C@@H](CCc2ccccc2)C(=O)O)[C@H](C(=O)O)S1 27520057 HYMXBWATPVGMLE-LNLFQRSKSA-N 478.615 2.505 0 1 JFAF Nc1nc(NCCCN2CCOCC2)c2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2n1 28711054 CCJWJJHYXGCRIY-UHFFFAOYSA-N 473.537 2.881 0 1 JFAF CN1CC[C@H](N(C)C(=O)N2CC[C@H](n3cnc4cc(-c5ccc6c(c5)OCCO6)sc4c3=O)C2)C1 28818548 DGSRCDJRAQTECN-ROUUACIJSA-N 495.605 2.899 0 1 JFAF COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c3cnc(NCCN(C)C)nc32)c1 40952136 XCQIPBNUWFIJMO-UHFFFAOYSA-N 454.481 2.891 0 1 JFAF CC(C)C[C@H](OC(=O)[C@H](NC(=O)[C@@H](C)OCc1ccccc1)C(C)C)C(=O)N[C@H](C(=O)O)C(C)C 43061269 JXKLQQQPACSHEI-RYFAJOAYSA-N 492.613 2.916 0 1 JFAF biogenic C[C@H]1[C@@]2(O)[C@H](C[C@@]3(O)[C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]23C)O[C@]12CC[C@@H](C)CO2 44360810 PALNVKJXLYYHQJ-BGNMNJJZSA-N 462.627 2.915 0 1 JFAF CCc1nn(CCOCC(F)(F)F)c2c(Nc3cc(C)ccn3)nc(N3CCNCC3)nc12 49070741 FGSINUUPXUCXID-UHFFFAOYSA-N 464.496 2.824 0 1 JFAF O=C1c2cccc3c(-n4cc(-c5ccccc5)nn4)ccc(c23)C(=O)N1CCN1CCNCC1 71296525 SURHJLZMHCSWBW-UHFFFAOYSA-N 452.518 2.589 0 1 JFAF CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1C(C)C 82236782 CHMSSYANUUEUPM-CTNGQTDRSA-N 479.021 2.766 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(C(=O)NC(C)C)C[C@@H]1C 95679585 ZGRPFHAQFUGOCY-GSHUGGBRSA-N 474.602 2.959 0 1 JFAF CC(=O)N(C)C[C@H]1Oc2cc(-c3cccc(F)c3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C 95709350 XVUWICWNYSBNHB-PONJGIIJSA-N 464.559 2.740 0 1 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccnc3)cnc2O[C@H]1CN(C)C(=O)NC1CCCC1 95710567 ITXBCENVGLVAFQ-PNCHPQGNSA-N 481.597 2.948 0 1 JFAF CN(C)C(=O)c1cccc(-c2ccc([C@H]3[C@H](CO)N4C(=O)CN(C(=O)C5CCCC5)C[C@@H]34)cc2)c1 95793494 YXKCEKLFVCHYRF-KYPHJKQUSA-N 475.589 2.743 0 1 JFAF CCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4cccc(OC)c4)cc3C(=O)N2C)O1 95888155 HJTYGIZFEALXLH-LSWJPFSZSA-N 481.549 2.854 0 1 JFAF COc1ccc(Nc2ncc3ncc(=O)n(-c4cccc(NC(=O)/C=C/CN(C)C)c4)c3n2)cc1 96933689 SJMNSZVROFACMM-VMPITWQZSA-N 471.521 2.984 0 1 JFAF C[C@@H]1C=NC(S(=O)(=O)N2CC[C@H]3[C@@H](CO)N(C)c4ccc(-c5cccc(F)c5)cc4[C@H]32)=N1 100135057 CFWOGHDNLYKEBY-SHYZFUQISA-N 456.543 2.825 0 1 JFAF CS(=O)(=O)c1nn(Cc2nc3cc(Cl)ccc3n2CC[C@@H](O)C(F)F)c2cnccc12 206816787 FTZROQZPRJKIQV-MRXNPFEDSA-N 469.901 2.902 0 1 JFAF O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3ccc4c(c3)OCO4)(CC1)CO2 299852743 WXMCXUHLEPLDMU-WNMGUVTHSA-N 479.508 2.727 0 1 JFAF COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CC[C@@](C)(O)C5)cc4)C3)o2)cc1 653718467 BAKIYMNVCWZQIA-RUZDIDTESA-N 464.522 2.605 0 1 JFAF Cn1nc2ccccc2c1[C@H]1c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1 963704879 PEDRWGVAYRZNFE-UMXIMWEHSA-N 470.529 2.776 0 1 JFAF CN1CCN(Cc2ccc(-c3cn4c5c3=CNC(=NCCCCCC[C@@H](O)CCCC4)N=5)cc2)CC1 1772654808 VPDVHIDCAMWQER-RUZDIDTESA-N 490.696 2.715 0 1 JFAF O=C(CSC(=S)N1CCN(c2ncccn2)CC1)Nc1cccc(NC(=O)c2ccccn2)c1 1857564811 RVJHXPFDHRPMKP-UHFFFAOYSA-N 493.618 2.903 0 1 JFAF COc1cnc2c(N3CC[C@H](C(=O)N4CCn5c(nnc5C(F)(F)F)C4)[C@H](C)C3)ccnc2c1 1857621781 ZMHUCZDFCJSSDO-HIFRSBDPSA-N 475.475 2.754 0 1 JFAF Cc1nccn1CCNC(=O)/C=C/c1cn(-c2ccc(S(C)(=O)=O)cc2)nc1-c1ccncc1 1857654513 DHKFKAIXQFDNPF-FPYGCLRLSA-N 476.562 2.672 0 1 JFAF C[C@@]1(c2ccc(F)cc2)NC(=O)N(C[C@@H](O)CN2CCN(Cc3cccc4ccccc34)CC2)C1=O 1857772496 IJXPOPOFXJXXMC-CUBQBAPOSA-N 490.579 2.925 0 1 JFAF COCCNC(=O)C[C@@H]1c2nc(-c3cccnc3)sc2C[C@@H]2[C@](C)(CO)[C@@H](O)CC[C@@]12C 2356305436 WRHFRONNWYVFAW-JVBRECKFSA-N 459.612 2.773 0 1 JFAF CC(=O)[C@@H]1CC[C@@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)c3cccnc3)[C@]12C 2356643981 OQFVSKGDZKMZEH-WKUCNZKTSA-N 469.578 2.976 0 1 JFAF Cc1ccc(C)c(Cn2[nH]nc3c(=O)nc([C@H]4CCCN(S(=O)(=O)Cc5ccccc5)C4)nc2-3)c1 103984143 AZQHOXHUVUQPCE-FQEVSTJZSA-N 492.605 2.841 0 3 JFAF COc1ccc(OC)c(CCNC(=O)[C@H]2C[C@@H](OCc3ccccc3)CN2C(=O)c2cnccn2)c1 788709 RWPIXDNSMRLVNC-ISKFKSNPSA-N 490.560 2.653 0 1 JFAF NC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CCc1ccc(NC(=O)c3ccc(O)nc3)cc1-2 13974352 HFFFOCFBWSQOPU-UHFFFAOYSA-N 469.457 2.818 0 1 JFAF COc1cc([C@@H]2c3cc4c(c(OC)c3[C@H](OC(C)=O)[C@@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC 14510475 HJQLSMCJAZKMGU-ZATISSGFSA-N 486.473 2.989 0 1 JFAF biogenic C[C@@H](CN1CCc2cc(F)ccc21)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1ccccc1 14971746 RGGPAFKPWNQIJQ-SIKLNZKXSA-N 453.558 2.801 0 1 JFAF O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NCP(=O)(O)O 26656389 HTFIACKHINSWKI-GOTSBHOMSA-N 498.472 2.507 0 1 JFAF O=c1ccn([C@@H]2C[C@@H](O)[C@@H](CNC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1 28528493 TUZNCXRMWDUVNX-MZKUHISZSA-N 469.541 2.767 0 1 JFAF C[C@H]1CCC[C@H](NC(=O)CN2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)[C@@H]1C 35413790 WJHNOAYTGIKYAF-ZNMIVQPWSA-N 478.478 2.758 0 1 JFAF O=S(=O)(Nc1cncc(-c2ccc3ncc(-c4nnn[nH]4)n3c2)c1)c1ccc(F)cc1F 71316924 GCMBYPIURLWDJE-UHFFFAOYSA-N 454.422 2.655 0 1 JFAF COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1OCC1CCNCC1 72137731 TXVOPNXCDSVQCN-UHFFFAOYSA-N 497.688 2.665 0 1 JFAF CC(C)[C@H]1Cn2c(c(NC(=O)CCc3cccnc3)c(=O)n(Cc3ccc(F)cc3)c2=O)N1 82206901 KOGBQCIMXPBKTM-LJQANCHMSA-N 451.502 2.614 0 1 JFAF CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1[C@@H](C)CC 82236255 XQTKFOPMLXLSOH-WWPVKYPJSA-N 472.630 2.893 0 1 JFAF CC(=O)Nc1ccc(Nc2ncnc3cc4oc(=O)n(CCCN5CCOCC5)c4cc23)cc1 84714489 KSOBUQWCKNUXGA-UHFFFAOYSA-N 462.510 2.962 0 1 JFAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)C1CCCC1)[C@H](C)CO2 95687683 MSMBJMYYGSVYEG-YZZKKUAISA-N 489.613 2.794 0 1 JFAF O=C(Cc1ccncc1)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)NC3CCCC3)O[C@H](CO)[C@H]1O2 95899267 KHDYWIHELFVNIY-RLCNXLTRSA-N 465.550 2.706 0 1 JFAF CNc1nc(C)c(-c2nc(Nc3cccc(S(=O)(=O)NCCOC)c3)ncc2F)s1 103291578 CGBFAYLLULJFBW-UHFFFAOYSA-N 452.537 2.758 0 1 JFAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N4CCC(C)(O)CC4)ncc3F)C2)cc1 261088865 DEFBVQHVMNTUIT-OXJNMPFZSA-N 457.550 2.822 0 1 JFAF CC(C)(C(=O)NCc1ccccc1)[C@@H]1C(=O)Nc2cccc(C(=O)NCc3ccccn3)c2NC1=O 299834268 RSLBPPFHMJQUHO-OAQYLSRUSA-N 485.544 2.861 0 1 JFAF COc1ccc(NS(=O)(=O)c2ccc3[nH]c(-c4ccc(S(=O)(=O)N(C)C)o4)nc3c2)cc1 586931597 ZETDCQJFEXUAFE-UHFFFAOYSA-N 476.536 2.883 0 1 JFAF CO[C@@H](C(=O)Nc1nnc(N[C@@H]2CCN(c3cncnn3)C2)s1)c1cccc(OC(F)(F)F)c1 653812645 MIVIOHXOLBNSSV-IUODEOHRSA-N 496.475 2.639 0 1 JFAF CC(=O)c1ccc2c(c1)[C@@]1(CC(=O)NC[C@H]1C1CCOCC1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962634962 NIXINOLNKBKFBJ-ISJBWFOZSA-N 486.565 2.894 0 1 JFAF COC(=O)Nc1ccc2c(c1)N(C)C(=O)[C@@H](NC(=O)c1cc(Cc3ccccc3)on1)CO2 1772608856 NABLDJAKXWEMDU-SFHVURJKSA-N 450.451 2.598 0 1 JFAF Oc1nc(N2CCN(c3cnccn3)CC2)nc(N[C@@H]2CCCNC2)c1-c1nc2ccccc2s1 1772633841 HBKVKMPRKSIZQW-MRXNPFEDSA-N 489.609 2.739 0 1 JFAF C[C@@H]1CO[C@@]2(O[C@@H]3C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5C[C@@H](O)[C@]4(C)[C@]3(O)[C@@H]2C)[C@H](O)C1 2356332874 JZDBCZCFQJSMPW-RSPLYKLTSA-N 462.627 2.770 0 1 JFAF Cc1occc1[C@@H]1CC[C@@H]2[C@H](CC=C3C[C@H](O[C@@H]4C[C@H](O)[C@H](O)[C@H](C)O4)[C@@H](O)C[C@]32C)C1=O 2356486896 IISGRULJTJEYQC-DFLWWWBMSA-N 460.567 3.000 0 1 JFAF CCC(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@H](C(N)=O)N(C(=O)c2ccc(Cl)cc2)C3)c1 13478927 RCZOTWCEPKZIII-XXBNENTESA-N 454.914 2.952 0 3 JFAF O=C(NCCCOc1ccc2nc3[nH]c(=O)[nH]c3cc2c1)N1CCN(CCc2ccccc2)CC1 13833410 BXDCTRZFCCHJDZ-UHFFFAOYSA-N 474.565 2.743 0 1 JFAF CCN(CC)CCOC(=O)c1ccc(NC(=O)CCCC[C@H]2SC[C@H]3NC(=O)N[C@@H]32)cc1 28756839 BEAXCSFDOBZBOP-SBHAEUEKSA-N 462.616 2.850 0 1 JFAF COc1ccc2nccc(-n3cc4c(n3)CC[C@H](NCc3ccc5c(n3)NC(=O)CO5)C4)c2c1 28817446 OIGYEYCIJHXZFJ-INIZCTEOSA-N 456.506 2.802 0 1 JFAF O=C(NCc1ccccn1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1 34874105 FCEGHVPVYLQHLP-UHFFFAOYSA-N 470.455 2.783 0 1 JFAF O[C@](CN(Cc1cn(Cc2ccc(F)cc2)nn1)C1CC1)(Cn1cncn1)c1ccc(F)cc1F 64490688 CDXNINUDUZDZSI-XMMPIXPASA-N 483.498 2.888 0 1 JFAF Nc1nc(N2CCN(C(=O)COc3ccc(F)cc3)CC2)c2nc(-c3cccnc3)sc2n1 66100539 LQDJVNXWAUMXGY-UHFFFAOYSA-N 465.514 2.597 0 1 JFAF O=C1N[C@@H](c2ccccc2)CN1S(=O)(=O)c1ccc2c(c1)CCCN2C(=O)C(F)(F)F 72178000 XARSNVGQJBZUKJ-MRXNPFEDSA-N 453.442 2.983 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3C)ccc2OC[C@H](C)NC[C@@H]1C 95689379 ZDHXOKWVDFHFNO-NPPFBWRTSA-N 475.611 2.889 0 1 JFAF O=C([C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@@H]2N1Cc1ccccn1)N1CCC(Cc2ccccc2)CC1 95797930 PAEISNWDNWJUOK-XHZCKAMJSA-N 498.627 2.888 0 1 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)Cc1ccccc1C(F)(F)F 95810351 QZCZRKJJOTUXQW-JBYIUTFZSA-N 497.562 2.953 0 1 JFAF C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccc4c(c3)OCO4)ccc2O[C@H]1CN(C)C 95846990 SDAYGLQUWQUXBV-SRGWNRLKSA-N 498.580 2.770 0 1 JFAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(Cc1ccncc1)CC31CN(C(=O)Cc2ccncc2)C1 95868480 QYPOPFVIANYAEI-VWLOTQADSA-N 497.599 2.849 0 1 JFAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)C1CCOCC1)CC31CN(Cc2nccs2)C1 95868741 IEFICSMDUTYTCK-HXUWFJFHSA-N 482.606 2.689 0 1 JFAF O=C(NCC[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@H](CO)O1)C1CC1 95907465 JDRWJDRTHJASNY-MZYLBHOOSA-N 474.579 2.582 0 1 JFAF Cn1cc(-c2cnc3oc4c(-c5ccc(=O)[nH]c5)nc(=O)n(CC[C@@H]5CCCO5)c4c3c2)cn1 103131395 LUTJEKVTRXUUAW-KRWDZBQOSA-N 458.478 2.863 0 1 JFAF CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4C[C@H]5CNC[C@@H]5C4)cn3)nc2n1C1CCCC1 118595236 GOBAXMJYGDOAFA-RTBURBONSA-N 488.596 2.678 0 1 JFAF Cc1cc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)nc(C(F)(F)F)n1 145725155 KLCIUBIBYLAGQH-GUYCJALGSA-N 461.423 2.875 0 1 JFAF N=C(N)c1ccc(OC(=O)c2ccc(-c3cccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c3)s2)cc1 146499442 KXMIPQVSGMLEFS-INIZCTEOSA-N 481.486 2.576 0 1 JFAF C[C@@H](OCc1ccccc1)[C@H](NC(=O)n1cnc2c(N)ncnc21)C(=O)OCc1ccccc1 169316754 NSCVZLPKPOAFKM-APWZRJJASA-N 460.494 2.684 0 1 JFAF O=C(O)[C@@H]1CCCN(CC(=O)N2CCc3c(n(Cc4cccc(F)c4)c4ncccc34)C2)C1 204652606 QGMWEPWVXCIMKX-GOSISDBHSA-N 450.514 2.905 0 1 JFAF O=C(NC[C@H](c1cnc(C(F)(F)F)nc1)N1CCC(F)(F)CC1)[C@H]1COc2ncccc21 205623059 WKQXOBVXZVHDBY-LSDHHAIUSA-N 457.403 2.955 0 1 JFAF COC(=O)[C@]1(CN2C(=O)c3ccccc3C2=O)N[C@H](C)Cc2ccc(F)c(Br)c21 587763209 XQLSQGRCBOENSO-WSVYEEACSA-N 461.287 2.787 0 1 JFAF CC[C@]1(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)CCN(C(=O)OC(C)(C)C)C1 1772625839 YMDPKBKTCCPXED-VWLOTQADSA-N 496.616 2.505 0 1 JFAF Cc1nonc1N1CCN(c2nc(O)c(-c3nc4ccccc4s3)c(N[C@@H]3CCCNC3)n2)CC1 1772649412 RDTGBVQBGARHTH-OAHLLOKOSA-N 493.597 2.641 0 1 JFAF O=C(Nc1ccc(F)c(Cl)c1)c1ccc(F)c(S(=O)(=O)N2CCSC[C@@H](O)C2)c1 1857565977 XTZBHOMIIKBVRQ-ZDUSSCGKSA-N 462.927 2.969 0 1 JFAF O=C(NC[C@@H]1C[C@H]2CCN1C[C@@H]2CN1CCN(c2ncccn2)CC1)c1ccc(C(F)(F)F)cc1 2356286267 FLXPYUZVLCKWFR-URVUXULASA-N 488.558 2.758 0 1 JFAF CCO[C@@H]1[C@@]23NC(=O)[C@@]4(CCCN4C2=O)C[C@@H]3C(C)(C)[C@]12C(=O)Nc1c2ccc2c1C=CC(C)(C)O2 2356793674 HKMKYNPGWDNTBA-RFEOMDGWSA-N 491.588 2.755 0 1 JFAF COc1ccc(Br)cc1[C@@H]1ON=C(c2ccccc2)[C@@H]1C(=O)NCCN1CCOCC1 766927 CTCGWYARRYCTDS-UNMCSNQZSA-N 488.382 2.998 0 1 JFAF COc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCCN2CCCC2=O)c(OC)c1OC 4049768 BEQMJSKRGJRTOT-GGAORHGYSA-N 481.549 2.933 0 1 JFAF COc1ccc(/C=C\C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)cc1C(=N)N 13442339 CWCPLGMTUAXHTG-QPEQYQDCSA-N 450.520 2.946 0 1 JFAF COc1cc(C[C@H](CO)[C@H](COC(C)=O)Cc2cc(OC)c3c(c2)OCO3)cc2c1OCO2 14616711 IJISVGYVFGPMGF-MSOLQXFVSA-N 460.479 2.734 0 1 JFAF biogenic CCOC(=O)[C@H](Cc1ccc(-c2c(C)n(C)c(=O)n(C)c2=O)cc1)NC(=O)c1c(C)cccc1Cl 38474013 DXBUTWPHLQEKCF-FQEVSTJZSA-N 497.979 2.925 0 1 JFAF CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C 40475170 RWPMKFVXMVWXCI-GORJHGIUSA-N 454.510 2.639 0 1 JFAF COC(=O)[C@]12CN(C)C[C@](C(=O)OC)(C1=O)[C@H](c1ccccc1F)N(C)[C@H]2c1ccccc1F 58662786 GUFUGTWQGUXQLU-OTLGMJNYSA-N 472.488 2.526 0 1 JFAF COc1cc2nc(N3CC[C@H](NC(=O)c4cnccn4)C3)nc(NCCCOC(C)C)c2cc1OC 82119171 RBWVFASYHSMJTI-KRWDZBQOSA-N 495.584 2.673 0 1 JFAF COc1cc(-c2nc(NCCNC(C)=O)ncc2C(=O)N2C[C@H](C)C[C@@H](C)C2)cc(OC)c1OC 82144475 CRNNQNFKGQSCCL-HZPDHXFCSA-N 485.585 2.836 0 1 JFAF COc1ccccc1CCNC(=O)c1cnc(NCCNC(C)=O)nc1-c1ccccc1F 82152990 WLYZYLLRRNFIRS-UHFFFAOYSA-N 451.502 2.812 0 1 JFAF CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1[C@@H](C)CC 82235477 NYPGYPIEAWDSSX-YUXAGFNASA-N 458.603 2.503 0 1 JFAF Nc1nc2c(ncn2CCN2CCN(c3ccc(Cl)cc3F)CC2)c2nc(-c3ccco3)nn12 84394947 QMYWODARURPRIB-UHFFFAOYSA-N 481.923 2.931 0 1 JFAF O=C(Cc1ccccc1)N[C@H]1CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@@H]1O5 89465045 OVWRNTYBUBIDEH-XNHSMOQFSA-N 460.574 2.684 0 1 JFAF c1cnc(Nc2ccc(-c3nc4c(c(N5CCOCC5)n3)CCN(c3ncccn3)C4)cc2)nc1 95591965 DKLNXNDBZAPKFH-UHFFFAOYSA-N 467.537 2.867 0 1 JFAF O=C(NC1CCC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@H]2N1Cc1ccccn1 95879437 OBABYOJXRSIVAD-VHCQPULKSA-N 470.573 2.743 0 1 JFAF C[C@H]1CN2CCC[C@H]2CN1C(=O)N1Cc2c(NC(=O)c3cc(C4CC4)on3)n[nH]c2C1(C)C 114181608 JDGZJWQHYUMSSB-ZFWWWQNUSA-N 453.547 2.867 0 1 JFAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(-c4ccc(C(=O)N5CCCCC5)s4)nc23)N1 144864434 IHCULDHORQREOI-YBEGLDIGSA-N 477.550 2.839 0 1 JFAF CCOC(=O)N1CCC(Oc2ccc(S(C)(=O)=O)cc2-c2cn(C)c(=O)c3[nH]ccc23)CC1 146777593 IMIDXAKXUVLPPB-UHFFFAOYSA-N 473.551 2.937 0 1 JFAF COc1cc2c(O)c(C(=O)NCC3CCN(Cc4ccccc4)CC3)c(=O)n(C)c2cc1OC 169312695 JAHBQQJLHRANAT-UHFFFAOYSA-N 465.550 2.903 0 1 JFAF COc1cccc(C(=O)N[C@@H]2CC[C@]3(O)[C@@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@@H]2O6)c1 169692981 MCVSUAXKBBAXPV-VPLBVRDWSA-N 476.573 2.764 0 1 JFAF Cc1nnc([C@@](C)(CO)NC(=O)c2c(C)nc3c(OCc4c(F)cccc4F)cccn23)o1 1772595664 LMLHTMDYARUXCN-JOCHJYFZSA-N 457.437 2.829 0 1 JFAF Cn1cnc(S(=O)(=O)N2C[C@H](c3ccc(F)cc3)[C@@H](Oc3cc(C(F)(F)F)ncn3)C2)c1 1857744646 RDEPSLFEVZRLLX-CABCVRRESA-N 471.436 2.604 0 1 JFAF CCCCC[C@H](O)C=CC=C(C[C@H](O)CO)[C@H](CCC[C@@H](CCC(=O)O)NCC)NC[C@H](C)O 2356771307 UWYNAFNVRBWHDH-NPJMLQJUSA-N 486.694 2.506 0 1 JFAF OCCCNc1ncnc2c1ncn2[C@H]1CN(Cc2ccc(-c3ccccc3)cc2)C[C@@H](CO)O1 61928248 LAHUDBPXNDHPCT-XZOQPEGZSA-N 474.565 2.680 0 3 JFAF CCCCn1nnnc1[C@H](c1ccc(OC)cc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1 72142471 TVZNKZDVSVYEAT-QHCPKHFHSA-N 475.597 3.000 0 3 JFAF CCCOc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(O)c(OC)c2)cc1 2432435 GSYZOWIKKVDCSK-FGZHOGPDSA-N 454.523 2.703 0 1 JFAF COc1ccc2nccc([C@@H](O)CN3CC[C@H](NCc4ccc5c(n4)NC(=O)CS5)[C@H](F)C3)c2c1 3817072 YAAHHYJAMOXGRR-HJNYFJLDSA-N 497.596 2.918 0 1 JFAF COCCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccccc4)cc3)cc21 13678830 SQPXFKAIIGBCGI-UHFFFAOYSA-N 462.506 2.749 0 1 JFAF CC(=O)O[C@H]1C[C@@H]2[C@](C)(CC[C@H](O)[C@@]2(C)CO)[C@@H]2[C@@H](O)c3c(cc(-c4cccnc4)oc3=O)O[C@]12C 26640931 VEVRHRCWDFOGJW-YFCVQNLQSA-N 499.560 2.614 0 1 JFAF CC(C)CCN1C(=O)[C@H](NC(=O)Nc2ccccc2)C(=O)N(CCN2CCOCC2)c2ccccc21 40721392 ZFORAGQSAFAUJB-DEOSSOPVSA-N 493.608 2.935 0 1 JFAF Cc1cn2c(-c3cnn(CC(N)=O)c3)cnc2c(Nc2cc(CN3CCCCC3)ns2)n1 84616982 FNJZLMRGBUFJDP-UHFFFAOYSA-N 451.560 2.573 0 1 JFAF CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)Cc3c(F)cc(F)cc3F)C4)cc2)CC1 95605004 JTGTUBQJUJBQOO-UHFFFAOYSA-N 498.509 2.916 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@@H](C)N(CC2CC2)C[C@H]1C 95680381 IKPCJGCLXOHBRH-QZTZHPFYSA-N 481.597 2.945 0 1 JFAF O=C(NCC[C@H]1CC[C@@H](NS(=O)(=O)c2cccc(F)c2)[C@H](CO)O1)Nc1cc(F)ccc1F 95904898 YXIBIKZVONGEIF-ZTNFWEORSA-N 487.500 2.503 0 1 JFAF C[C@H](C1CCN(C(=O)c2ccc(C(=O)N3CCC(N4CCCC4)CC3)cc2)CC1)N1CCN(C)CC1 96284358 FXWBIHHMEPMHME-HSZRJFAPSA-N 495.712 2.875 0 1 JFAF CC1(C)OC(=O)C=C[C@@]2(C)[C@H]1C[C@@H](O)[C@@]1(C)[C@@H]3C(=O)C[C@@H](c4ccoc4)[C@]3(C)[C@@H](O)[C@H](O)[C@H]21 96922202 ZKJDMXKOBXJDDB-MGJCYGGASA-N 458.551 2.595 0 1 JFAF C/C=C1\CN2[C@H]3C[C@@H]1[C@]1(C(=O)OC)[C@@H]2C[C@]2(c4ccccc4N(C(=O)c4ccccc4)[C@H]32)[C@@H]1O 102989380 RWWHZFXLVFCMBJ-GUDJCPJGSA-N 456.542 2.910 0 1 JFAF Cc1ccc(S(=O)(=O)Cn2nnnc2[C@@H](c2cccnc2)N2CCN(c3ccccc3)CC2)cc1 106983206 XTRWGJFXBICPMY-XMMPIXPASA-N 489.605 2.720 0 1 JFAF Cc1cc(Cc2ccc(F)c(C(=O)N3Cc4nnc(C(F)(F)F)n4[C@H](C)C3)c2)n[nH]c1=O 208091792 FWIRHAHSAWBKNT-LLVKDONJSA-N 450.396 2.636 0 1 JFAF COc1cc(Nc2nc(Cc3ccccc3NS(C)(=O)=O)nc3nccn23)cc(OC)c1OC 299857814 DBBGWEYJYMRUPH-UHFFFAOYSA-N 484.538 2.856 0 1 JFAF COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(F)c(Br)c3[nH]2)[C@@H](C)O)cc1 586939522 VOSBYJHPZWYWFI-PSLIRLAXSA-N 458.309 2.874 0 1 JFAF CN(C)S(=O)(=O)c1ccc2nc(Cc3csc(NC(=O)c4cccc(O)c4)n3)[nH]c2c1 587019501 LTAZLMGEXJLRFG-UHFFFAOYSA-N 457.537 2.818 0 1 JFAF CCOC(=O)CCOCCCOCCc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 587566396 KUZZCIKZVFGQKO-UHFFFAOYSA-N 452.451 2.775 0 1 JFAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]1(c1ccccc1)[C@@H](O)SCC(=O)O 963151643 UGJZCTTWTIEVDL-DHUIEDIVSA-N 480.564 2.769 0 1 JFAF COc1cnc(Nc2ccc(N3CCN(C)CC3)c(C)c2)nc1Nc1cccc(S(N)(=O)=O)c1 1772618371 WMEJKFWTZPSVQR-UHFFFAOYSA-N 483.598 2.680 0 1 JFAF C=CC(=O)Nc1cc(Nc2ncc(Cl)c(=NC3CC3)[nH]2)c(OC)cc1N1CCN(C)CC1 1857746068 GXGBHGBTPOUDCT-UHFFFAOYSA-N 457.966 2.755 0 1 JFAF CO[C@]12C(=O)N3C=CC(C)(C)c4[nH]c5c6c(ccc5c4C[C@@H]3C(=O)N1CC[C@H]2O)OC(C)(C)C=C6 2356717476 SQAOYGKFCFICRF-VXNLTHLCSA-N 477.561 2.846 0 1 JFAF CCOC(=O)C1CCN(S(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)[C@H](C)C3)CC1 2496534 QDUIYGSXIYUWLG-GFCCVEGCSA-N 473.389 2.710 0 3 JFAF CN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](C)(C1=O)N2C(=O)c1ccc(C(C)(C)C)cc1 61949200 LRZVIDCRYHGBSF-BUUPBASBSA-N 473.573 2.841 0 3 JFAF CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N3CCCCC3)c21 2461318 MQNVNLQZUAFNES-UHFFFAOYSA-N 457.390 2.925 0 1 JFAF O=C1[C@@H]2C[C@@H](NS(=O)(=O)Cc3ccccc3)CCN2C(=O)N1c1ccc(Br)cc1 3841256 QXQZNQNBYQYJDF-WMZOPIPTSA-N 478.368 2.868 0 1 JFAF biogenic Nc1ccccc1CNC(=O)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1 4201965 NPPBGRFETXSDOX-QPPBQGQZSA-N 459.550 2.608 0 1 JFAF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CO[C@H]1CCCCO1)C(=O)CF 13606580 PAGDBBWMIKTEQX-ZVDOUQERSA-N 452.523 2.894 0 1 JFAF COCCN(CCOC)c1cc(C)nc2c1nnn2-c1ccc(C(C)C)cc1S(C)(=O)=O 13795073 NXIOTGVOKSTWDI-UHFFFAOYSA-N 461.588 2.750 0 1 JFAF C[C@@H](NC(=O)c1ccco1)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)c(F)c2)CC1 27740650 VTQGCRAVMHGNKF-QGZVFWFLSA-N 471.529 2.743 0 1 JFAF CCCc1cc(C(=O)NCCN(C)C)cc(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 28255867 CNTGLEQWESVGBY-UHFFFAOYSA-N 485.592 2.988 0 1 JFAF COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(C4(CN(C)C)CC4)cc2)CC3)cc1 38842489 VJOHYLCQRVQUEC-UHFFFAOYSA-N 459.550 2.776 0 1 JFAF CCCCC(=O)Nc1ccc(-n2cnn(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)c2=O)cc1 72176863 VJFQOCRSPASBRQ-DEOSSOPVSA-N 497.506 2.620 0 1 JFAF O=C(N[C@H](Cc1ccccc1)C(=O)N[C@@H]1CCCCNC1=O)c1coc(-c2cccs2)n1 82075386 RLEFZXADIRKPQO-IAGOWNOFSA-N 452.536 2.529 0 1 JFAF CCCCOCCOC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1coc(-c2cccs2)n1 82084403 NHWCHUYYTNONEJ-MRXNPFEDSA-N 469.585 2.688 0 1 JFAF O=C(NCC[C@H]1CC[C@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@H](CO)O1)Nc1ccc(F)cc1 95797949 YYENBQOENCNRLH-HOJAQTOUSA-N 485.965 2.878 0 1 JFAF Cc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)C)[C@@H](C)CN([C@H](C)CO)C3=O)cc1 95834255 DSAPYWQXEDGNLO-NJNPRVFISA-N 475.611 2.578 0 1 JFAF C[C@H](Cc1nnc(Cc2cc([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)s1)c1ccccc1 96173906 JMOLHHAEPSINPQ-RAIUOHAOSA-N 491.009 2.643 0 1 JFAF COc1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2S(=O)(=O)C2=N[C@H](C)C=N2)[C@@H](CO)N3C)cc1 100134905 AVJHOOYWVUMNCW-BHAGSQDASA-N 468.579 2.695 0 1 JFAF COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1[C@@]21N=C(N)N(Cc2cncnc2)C1=O 140571991 XWAOSCWTIQQJEJ-DFTBRHRKSA-N 455.562 2.922 0 1 JFAF C/C1=C/[C@@H](C)[C@H](O)[C@@H](O)/C=C\CC/C=C/C(=O)O[C@@H]1[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1 169290897 ONIDKDXFLVWLQZ-HADWPFDXSA-N 475.582 2.537 0 1 JFAF CC[C@H]1C=C2C(=O)N(N)C(SCCCN3CCN(c4ccccc4OC)CC3)=N[C@H]2S1 169720996 FYTBYPLYBOBYRX-JXFKEZNVSA-N 461.657 2.790 0 1 JFAF Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@@H](N)C[C@H](F)C1 205089253 VHHMNEWIYJHDIY-WDEREUQCSA-N 465.505 2.922 0 1 JFAF COc1cc([C@H]2CC(c3ccc(Cl)cc3)=NN2)ccc1Oc1nc2c(c(=O)n(C)c(=O)n2C)n1C 299866602 PCXZWKIMPVXOMF-QGZVFWFLSA-N 494.939 2.864 0 1 JFAF Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3ccc(Br)nc3[nH]2)cc1 586940508 VFWXTXPSBVYSHJ-HNNXBMFYSA-N 478.372 2.671 0 1 JFAF O=C(O)c1nn(Cc2nc3cc(Br)cc(C(=O)O)c3[nH]2)cc1I 587184339 AVPWHWLMDGNHDE-UHFFFAOYSA-N 491.039 2.571 0 1 JFAF CC(C)(C)OC(=O)N[C@@H](Cc1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1)C(C)(C)C 587205746 TXCQFGAKMVYQIF-FQEVSTJZSA-N 473.618 2.795 0 1 JFAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCC(F)(F)C3)n2)cc1OCC(F)(F)F 653686460 QQOACWVWYOYFLA-STQMWFEESA-N 472.418 2.885 0 1 JFAF CCOC(=O)[C@@]1([C@H]2CCOC2=O)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963421004 XOGLRJCPDVMDJG-STTRJGPESA-N 476.485 2.641 0 1 JFAF O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2[C@H](c2cccc(Cl)n2)N1 963701768 ITHLAAIPLFBTRH-JAXLGGSGSA-N 451.910 2.856 0 1 JFAF Cc1cc(F)ccc1S(=O)(=O)N1CCN(c2ccc(C(=O)NCc3ccc(F)cc3)nn2)CC1 1857766319 WFPXJPKBAQRTLY-UHFFFAOYSA-N 487.532 2.504 0 1 JFAF C[C@@H](OC(=O)c1cccnc1)[C@@H]1CC[C@@]2(O)[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)[C@@H](O)[C@]12C 2356505282 YXVMXCMMJVQPPS-JSODFSIQSA-N 473.610 2.703 0 1 JFAF CCc1nc2ccc(C(=O)N3CCN(S(=O)(=O)CC)CC3)cn2c1N(C)Cc1cccs1 61926752 PFDQIUQRPKPRLG-UHFFFAOYSA-N 475.640 2.702 0 3 JFAF Cc1sc2ncn(CC(=O)N3CCC[C@H](C)C3)c(=O)c2c1S(=O)(=O)N1C[C@H](C)C[C@@H](C)C1 2601871 XCVKAAGQEBJIRA-ARFHVFGLSA-N 480.656 2.692 0 1 JFAF CCCc1c(COc2ccc(Cc3nnn(CCCc4nnn[nH]4)n3)cc2)ccc(C(C)=O)c1O 3922897 KCCHISJMJCXWDF-UHFFFAOYSA-N 476.541 2.850 0 1 JFAF COc1cnc(-c2ccccn2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12 33819944 PSDOMEVHZNZVHN-UHFFFAOYSA-N 469.501 2.801 0 1 JFAF O=C(OC1([C@H]2COC[C@@H](C3CC3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1C[C@@H]2CC[C@H](C1)N2 34608281 XCIXHYKGCPOHEL-IZZBFERCSA-N 496.029 2.614 0 1 JFAF CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(C(=O)N(C)C)CC1 36143446 HQSYLZYPOZVUQI-UHFFFAOYSA-N 464.415 2.633 0 1 JFAF Cc1cn([C@H]2C=C[C@@H](CO[P@@]3(=O)OCc4cc(Br)ccc4O3)O2)c(=O)[nH]c1=O 40584310 XNNOCDWNTOZSIT-HSUZBZBUSA-N 471.200 2.795 0 1 JFAF O=c1c(OC2CCCC2)c(N2CCN(S(=O)(=O)Cc3cccnc3)CC2)cnn1-c1ccccc1 66073857 CASIUAKMOOLEBE-UHFFFAOYSA-N 495.605 2.601 0 1 JFAF Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H]5C[C@H]5[C@H]4CO)cc3)nn3cccc23)n[nH]1 72178897 PIBTTWIAIOIVKG-XFQXTVEOSA-N 490.593 2.907 0 1 JFAF COc1ccccc1CCNC(=O)c1cnc(N2CCC[C@H](C(N)=O)C2)nc1-c1ccc(F)cc1 82141488 OKYSSKZNCJEMMX-IBGZPJMESA-N 477.540 2.966 0 1 JFAF O=C(NCCCCc1nc2nc(N3CCC[C@@H](CO)C3)ccc2[nH]c1=O)OCc1ccccc1 82231588 HQQNDWNRQATKGN-LJQANCHMSA-N 465.554 2.776 0 1 JFAF CCOc1ccccc1N1CCN(CCC(=O)N2c3ccccc3C[C@H]2C(=O)N(C)C)CC1 84708489 MKVOOZFINNRZBL-QHCPKHFHSA-N 450.583 2.644 0 1 JFAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(C(=O)NC(C)C)C[C@H]1C 95679590 ZGRPFHAQFUGOCY-YVHKJVDXSA-N 474.602 2.959 0 1 JFAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)Cc1ccncc1 95716369 QTVDYZWJFOSBLS-RZQQEMMASA-N 498.443 2.745 0 1 JFAF CNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Nc4ccccc4OC)cc3C(=O)N2C)O1 95891825 BQRYVLDBBPBJAZ-WVBUVRCRSA-N 482.537 2.856 0 1 JFAF O=C(Nc1ccccc1)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCOCC3)O[C@H](CO)[C@@H]1O2 95900123 RNBAWIKAFVORJX-YCYVKTGYSA-N 467.522 2.574 0 1 JFAF O=C(CCN1CCCCC1)N[C@H]1C=C[C@@H](CC(=O)N2CCC(Cc3ccccc3)CC2)O[C@@H]1CO 95907903 PEGQBIWEYUPTGG-KKUQBAQOSA-N 483.653 2.535 0 1 JFAF Nc1ncc(-c2ccc(C3(c4noc(-c5ccc(N6CCOCC6)nc5)n4)CCC3)cn2)cn1 96175494 RBSDZRCLJQJDHO-UHFFFAOYSA-N 456.510 2.872 0 1 JFAF CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)C[C@H](N)C1=O)C2 100014264 HZOFQKPYJBCUGC-DCDUIENUSA-N 499.677 2.577 0 1 JFAF O=C1C(=O)N(CN2CCOCC2)[C@H](c2ccc(Br)cc2)[C@H]1C(=O)c1ccccc1 105923622 MGUCWTPCCYOFBH-RBUKOAKNSA-N 457.324 2.690 0 1 JFAF O=C(c1nc2ccccc2n1CC(F)(F)F)N1CC(c2nccnc2N2CCC(O)CC2)C1 140196892 QGBLXSBNXJSGHF-UHFFFAOYSA-N 460.460 2.589 0 1 JFAF Cc1c(NC(=O)CCCCCN2C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@@H]3C2=O)c(=O)n(-c2ccccc2)n1C 150338576 AJMKUSYEQFTOGI-UBBRYJJRSA-N 462.550 2.790 0 1 JFAF O=C(c1ccc(Nc2nc3ccccc3n3nnnc23)cc1)N1CCN(c2ccncc2)CC1 205758779 DDELOKUYHSHIGI-UHFFFAOYSA-N 451.494 2.774 0 1 JFAF CCOc1ccc(Cc2cc([C@@H]3O[C@H](CF)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)OCC3)cc1 206067019 XNDYOLCBMRXDCR-SQKWCZRTSA-N 452.906 2.757 0 1 JFAF CC(C)CCCCCCCCCCCCCCOC[C@H](O)COC1[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O 238737469 MZUCYYRVQARIGH-JTKSJCOOSA-N 462.668 2.934 0 1 JFAF CC(=O)O[C@H](C)[C@]1(O)CC[C@]2(O)[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3C[C@@H](OC(C)=O)[C@]12C 255200174 BLOHEJHAWFFNGF-JYAPJQAHSA-N 452.588 2.729 0 1 JFAF COc1ccc(CC2=NC(=O)[C@@H]3[C@H](C)N=C([C@H](CCc4ccccc4)[C@@H](C)O)N3N2)cc1OC 377844967 OEARZJQHCLLMGS-MBBIILEFSA-N 464.566 2.791 0 1 JFAF N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2cccc(F)c2[nH]1 587046014 SGCQCWHWAUVXIC-VERUCKTNSA-N 462.595 2.714 0 1 JFAF COc1cc(Cl)ccc1OCCN[C@H](C)Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2 653835888 XGKGHBWGXPJYLK-MRXNPFEDSA-N 461.990 2.792 0 1 JFAF COc1ccc2c(c1OC)[C@@H](c1cccc(OCC(N)=O)c1)N(C(=O)c1ccccc1N)CC2 963151636 XNOZSYGPXMFLMI-XMMPIXPASA-N 461.518 2.938 0 1 JFAF COC[C@H](C)n1c(-c2cn3c(C)nnc3c(NC(C)C)n2)nc2ccc(N3CCOCC3)nc21 1772620999 LBPJASLOZZASKK-HNNXBMFYSA-N 465.562 2.709 0 1 JFAF CCNC(=O)NCc1ccccc1-c1cc(-c2cnc(NC(C)C)s2)nc(=NCCNC)[nH]1 1857621195 FVAALOCLUOICNG-UHFFFAOYSA-N 468.631 2.960 0 1 JFAF COc1ccc(C[C@@H](O)/C=C/C=C/C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1OC 1857746605 HUJREAIQGXEPQY-RRKFLGBCSA-N 480.561 2.793 0 1 JFAF Fc1ccc2nc(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccccn3)[nH]c2c1F 1857755865 VHSIFRAFZIARFH-UHFFFAOYSA-N 463.452 2.814 0 1 JFAF NC(=O)C1CCN([C]2C=C(c3noc([C@@H]4CCCN4Cc4ccccc4F)n3)C=CN2)CC1 2356308948 LLLGWNDSYYVHAD-FQEVSTJZSA-N 451.526 2.733 0 1 JFAF CCOC(=O)[C@@H](O)C[C@@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356439183 HGHSHBQNEWNFIX-LPOPNZATSA-N 452.632 2.898 0 1 JFAF O=C(OC[C@H](O)[C@@H]1O[C@H](c2ccccc2)O[C@@H](COC(=O)c2ccccc2)[C@H]1O)c1ccccc1 254129421 PBDQBYAPPGCVBX-RTCYWULBSA-N 478.497 2.905 0 3 JFAF COc1cccc2cc(C(=O)[C@@H]3C(=O)C(=O)N(CCCN4CCOCC4)[C@H]3c3cccnc3)oc12 2412586 LDMGACZDPDGLLT-YADHBBJMSA-N 477.517 2.510 0 1 JFAF CC(C)CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C(=O)N[C@H](C=O)Cc1ccccc1)C(C)C 13369893 MWFNFXJJXCNWSP-GGBSJPMNSA-N 495.620 2.533 0 1 JFAF biogenic O=C1CC2(CCCC2)CC(=O)N1CC[C@H](O)CN1CCN(c2nsc3ccccc23)CC1 13650172 CDXMFKTZKATLJB-SFHVURJKSA-N 456.612 2.879 0 1 JFAF CCOC(=O)c1sc(Nc2nc(N3CCNCC3)c3c(n2)N(Cc2cccnc2)CCC3)nc1C 28332373 QHYVULOKROYMML-UHFFFAOYSA-N 494.625 2.919 0 1 JFAF COc1ccc(-c2ccc3nc(NCC(=O)N(C)C)c(=O)n(CC4CCCCC4)c3n2)cn1 43119934 ROEGNRKYBCGLFT-UHFFFAOYSA-N 450.543 2.943 0 1 JFAF CNS(=O)(=O)c1ccc(CNC(=O)c2ccc(OCCC(F)(F)F)nc2)c(Cl)c1 45245552 FPXKSZDQIMNYEO-UHFFFAOYSA-N 451.854 2.904 0 1 JFAF COc1cc(CN2CC3(CN(C(C)=O)C3)c3c([nH]c4cc(OC)ccc34)[C@@H]2CO)cc(OC)c1 95661473 SOMXHFNZXBXNOW-QHCPKHFHSA-N 465.550 2.843 0 1 JFAF O=C(C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@@H]2[C@H](CO)O1)NC1CCCC1 95900278 LRZRSLNOFHOUJI-XDCBZQCGSA-N 486.590 2.931 0 1 JFAF COc1ccc(NC(=O)Nc2ccc3c(c2)[C@H]2C[C@@H](CC(=O)N(C)C)O[C@H](CO)[C@H]2O3)cc1 95900386 RNEATWJSKJKSLU-GBPFJNKXSA-N 455.511 2.812 0 1 JFAF CC(=O)N1CCN([C@H]2CC[C@@H](NC(=O)c3cc4c(C)nn(C5CCOCC5)c4s3)CC2)CC1 114713581 HKLSCOYQKMRIFC-WGSAOQKQSA-N 473.643 2.963 0 1 JFAF COc1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(C(C)C)[C@H]4C(=O)N[C@H]2CCCC[C@H]2C)c1 169687847 RZFCFNKCEHOXSQ-LVKIJPJLSA-N 481.593 2.888 0 1 JFAF COc1ccc(C[C@@H]2COCCN2C(=O)c2ccccc2-n2nccn2)cc1-c1cccnn1 205643370 FURKPFKLIIWSMR-LJQANCHMSA-N 456.506 2.817 0 1 JFAF CO[C@H]1CC[C@@H](c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)OC[C@@H]1N 221400004 XIWOGXMKNAMENS-QEJZJMRPSA-N 478.525 2.850 0 1 JFAF Cn1cc(-c2ccc(-c3c4c(nn3C)CCc3cnc(Nc5ccn(CCO)n5)nc3-4)cc2)cn1 224943867 KUHKYMBXFNXFAZ-UHFFFAOYSA-N 467.537 2.976 0 1 JFAF COc1ccc2c3c1O[C@@H]1[C@]34CCN(C)[C@H](C2)[C@]42C=C[C@@]1(OC)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12 299815806 HOPYOUDXKXJONB-FAGHRIIPSA-N 484.552 2.715 0 1 JFAF CCOc1ccc(S(=O)(=O)NC[C@H](C)O)cc1-c1nnc2c(n1)c(C)nn2-c1ccc(C)cc1 473129097 GAMWIBJAJVPQNP-HNNXBMFYSA-N 482.566 2.552 0 1 JFAF COc1cc([C@H]2Oc3c(OC)cc(/C=C/C(=O)O)cc3[C@H]2COS(=O)(=O)O)ccc1O 535384629 DDGLFRJITJFPDK-XLFKERSISA-N 452.437 2.544 0 1 JFAF in-vitro Cc1c(NS(=O)(=O)c2ccc3nc([C@@H]4CCOC4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C 586913501 PLPJBHURQIMQCI-OAHLLOKOSA-N 453.524 2.665 0 1 JFAF C[C@]1(CCN2CCCCC2)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21 963705272 QOTMSJCHIRKFSD-NLJOTIRTSA-N 465.594 2.810 0 1 JFAF Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ccc([S@@](C)=O)nc2)C3)ccc2c1COC2=O 1772605125 YAYSCQJYTVSJEE-ULKXQASOSA-N 469.607 2.824 0 1 JFAF CN=c1nc(Nc2ccc(N(CC(=O)OC)S(=O)(=O)c3c(C)cc(C)cc3C)cc2)cc[nH]1 1857581188 NYTIRAMKVRNPKR-UHFFFAOYSA-N 469.567 2.977 0 1 JFAF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)N=c3nnn(C)[nH]3)cc21 1857611849 OOCXOPUIOODLAV-UHFFFAOYSA-N 453.506 2.538 0 1 JFAF Oc1nc(=NC[C@@H](O)CN2CCN(c3nc(F)cc4ccc(F)cc34)CC2)c2cc(F)ccc2o1 1857615987 VVEJKTJFDNJXPE-QGZVFWFLSA-N 485.466 2.583 0 1 JFAF N=c1cc(C(F)F)c(-c2nc(N3CCOCC34CCC4)nc(N3CCOCC34CCC4)n2)c[nH]1 1857649291 JDELZTFWRJZYMQ-UHFFFAOYSA-N 473.528 2.802 0 1 JFAF O=C(N[C@@H]1C(=O)NC[C@H](O[C@@H]2CCCCO2)[C@@H]1NC(=O)OCc1ccccc1)OCc1ccccc1 2356522515 JVARVLSMSVZSBM-BJESRGMDSA-N 497.548 2.618 0 1 JFAF O=C(O)C[C@H](NC(=O)CNC(=O)c1csc(NC(=O)NCc2ccccc2)c1)c1cccnc1 3985523 GITHMVUAHBUYNI-SFHVURJKSA-N 481.534 2.527 0 1 JFAF COc1cc(C(=O)[C@@H]2CO[C@H](c3cc(OC)c(OC)c(OC)c3)[C@H]2CO)cc(OC)c1OC 13372136 OSSWRYDRMYTQHI-WJONJSRFSA-N 462.495 2.917 0 1 JFAF biogenic CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)c1cnccn1)[C@H](C)CO2 95689520 BHMAENWMFITTIK-YZZKKUAISA-N 497.596 2.862 0 1 JFAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3cncnc3)cnc2O[C@H]1CN(C)Cc1ccccc1 95700938 ONUSHOGUXXBGPH-JXQFQVJHSA-N 461.566 2.891 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CC2CC2)Oc2cc(-c3ccncc3)ccc2S1(=O)=O 95710056 SFQLUVCSWQVJOO-STSQHVNTSA-N 487.622 2.776 0 1 JFAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccccc2F)O1)N1CCc2ccccc2C1 95885582 OUXLKRYPKBLIJD-ALNDXVPUSA-N 468.569 2.910 0 1 JFAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2ccccc2)O1)N[C@H]1CCN(Cc2ccccc2)C1 95885966 SNPRHMRNSNFAAR-RKJAVHAZSA-N 493.648 2.577 0 1 JFAF CC1(C)[C@H]([C@@H](O)C(=O)O)[C@]2(C)C(=O)[C@@H](C=C3[C@@H]2CC[C@]2(C)[C@H]3CC(=O)O[C@H]2c2ccoc2)[C@H]1O 103292119 AWNRZNDZADUXSA-CGKMTNDYSA-N 472.534 2.894 0 1 JFAF C[C@H]1CCCCN1C(=O)[C@H](CCn1cccc1C#N)NS(=O)(=O)c1cccc2[nH]ccc12 115082747 YGEGQAWTJVHZKJ-UWJYYQICSA-N 453.568 2.979 0 1 JFAF CC[C@H](C)c1nc2c(CCCNC(=N)N)nc(-c3cc4ccccc4[nH]3)cn2c1OS(=O)(=O)O 238788877 XBLHSHWLYNVYIB-ZDUSSCGKSA-N 485.570 2.988 0 1 JFAF COc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)N[C@H]1CCCCNC1=O 299887305 YQHQAAGUSVBOSM-RRPUWOKSSA-N 450.539 2.638 0 1 JFAF COc1cc(Br)c([C@H](N)c2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)cc1OC 586975591 NRDNHKBUPTVQIF-INIZCTEOSA-N 469.361 2.641 0 1 JFAF COc1cc2c3c(c1)O[C@@]1(C(=O)N(CC(=O)N(C)C)c4ccc(Br)cc41)[C@@H](C2)C3=O 587420444 WRNKNJJITGBPFC-OYHNWAKOSA-N 471.307 2.535 0 1 JFAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@H](c2ccccc2OCC(=O)N2CCOCC2)N1 962978534 RPICCKSUTGQFDR-IERDGZPVSA-N 466.868 2.544 0 1 JFAF C[C@]1(c2ccc(OC[C@@H]3CCCCO3)c(F)c2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963213130 GJAQEYPEEQBGNS-ZCGKIOINSA-N 468.529 2.518 0 1 JFAF CN(CCCC(=O)O)S(=O)(=O)c1ccc([C@]2(C)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963220603 DZHUBPXLVRQCNA-DHLKQENFSA-N 497.573 2.583 0 1 JFAF OC[C@@H]1O[C@H](c2cc(Cc3ccc(C4CC4)cc3)c(Cl)c3c2OCCC3)[C@@H](O)[C@H](O)[C@H]1O 1772580920 UICPVKQRYRSFNO-XFAKCGHRSA-N 460.954 2.648 0 1 JFAF CC(C)[C@@H]1NC[C@@H](C[C@@]2(O)c3ccccc3N3C(=O)C(C)(C)N[C@@H]32)n2c1nc1ccccc1c2=O 1857599099 LZKWHOGZWGGIPZ-KCLYJWAJSA-N 473.577 2.570 0 1 JFAF CS(=O)(=O)c1nn(Cc2nc3cc(Cl)ccc3n2C[C@@H](N)C(F)(F)F)c2cnccc12 1857629364 QGYKLINHLDVHLA-OAHLLOKOSA-N 472.880 2.776 0 1 JFAF CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@](C)(O)[C@@H]4C[C@H](O)C(C)(C)[C@]45OC(C)(C)O[C@H]5C[C@]31C[C@]2(C)O 2356435834 QBZOYRRXZLTGIQ-BEURJRGMSA-N 452.588 2.537 0 1 JFAF CN1[C@H]2CCN(Cc3cn(C)c4ccccc34)[C@@H]2C(=O)NC[C@H]1CCC(=O)N1CCc2ccccc21 2356834356 KBCZZHPDJCBCPT-ZEZZXZOMSA-N 485.632 2.921 0 1 JFAF CC(C)C[C@@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)n1c(=O)[nH]c2ccccc2c1=O 2138720 JDCCMERWOVUAQP-SFTDATJTSA-N 462.506 2.570 0 1 JFAF biogenic O[C@@H](CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Cn1cnc2c(-c3ncon3)ncnc21 26577275 SIDWYOCRSFLKPP-QFIPXVFZSA-N 496.575 2.644 0 1 JFAF COc1ccc(S(=O)(=O)Nc2ccc(C)c(CC(=O)NCc3ccc(C(=N)N)cc3)c2O)cc1 28570874 IQHAJDZMXFZRTL-UHFFFAOYSA-N 482.562 2.653 0 1 JFAF C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)C4=C[C@H](O)[C@H](O)C[C@]4(C)[C@@]3(O)CC[C@]12C 28972240 FTLSNJYQNPACDY-IXPAMECOSA-N 462.627 2.803 0 1 JFAF O=C(COc1ccccc1)N[C@@H]1CO[C@@H]2[C@@H](OC(=O)Nc3cccc(C(F)(F)F)c3)CO[C@@H]21 36362141 BHQWZCIPRDGBFM-PIKOESSRSA-N 466.412 2.984 0 1 JFAF biogenic COc1ccc2ccc(S(=O)(=O)N(C)[C@H]3CCN(Cc4ccc(C(=N)N)s4)C3=O)cc2c1 39108957 OGMALKMSTCZRBZ-IBGZPJMESA-N 472.592 2.616 0 1 JFAF CSc1ncccc1C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)NC[C@@H](C)O 82218753 XJXUDGPBVKEKSC-SLYNCCJLSA-N 457.596 2.533 0 1 JFAF CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(-c3ccncc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C 95710632 ZZEFBIAVKXEYDQ-HMFYCAOWSA-N 490.626 2.567 0 1 JFAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)c3ccncc3)ccc2O[C@H]1CN(C)CC1CC1 95836762 BPFZREJGXFKGLX-RHGYRFJNSA-N 466.582 2.896 0 1 JFAF CCCNC(=O)[C@H]1[C@H]2c3ccc(-c4cccnc4)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)Nc1ccccc1 95879693 YHCIVNOIKMNKAP-IQFVJIFQSA-N 487.560 2.632 0 1 JFAF CCCNC(=O)N1C[C@@H](O)COC[C@H]2O[C@@H](CC(=O)NCc3ccc(Cl)c(Cl)c3)CC[C@@H]21 95886950 UXFZTUSXOQXWDV-YAJHFMINSA-N 488.412 2.729 0 1 JFAF CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H]1CO[C@@H]2[C@H](OCc3ccccc3)CO[C@H]12 103256443 FRKTZXLEIOJHMB-CENDIDJXSA-N 466.600 2.501 0 1 JFAF CCCCN(C1=C(OC)c2ccccc2S1(=O)=O)S(=O)(=O)c1ccc(C(=O)O)cc1 115234662 MEQWUWQOYFQACR-UHFFFAOYSA-N 451.522 2.936 0 1 JFAF CC(C)(C)c1nc(COc2ccc3c(c2)CCn2c-3cc(OC[C@H]3COCCO3)nc2=O)no1 142986959 WVXXBOGIESBOAV-QGZVFWFLSA-N 468.510 2.520 0 1 JFAF CC(C)Oc1ncc(OCc2cc(F)c(C(=O)NS(=O)(=O)N(C)C)cc2F)cc1Cl 207540944 QJZDONSABXRZAN-UHFFFAOYSA-N 463.890 2.916 0 1 JFAF CN1CCC[C@H]1CCOc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COc3ncccc3O2)nc1=O 209723702 ZGEQLTAYLMGLGZ-PZJWPPBQSA-N 490.560 2.943 0 1 JFAF CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)NC[C@H](O)CC 299874592 BPWSUJMOUVKKIL-ZTHZXAOBSA-N 471.466 2.701 0 1 JFAF O=C1[C@@H]2Cc3nc[nH]c3[C@H](c3ccccc3Oc3nccc(C(F)(F)F)n3)N2C(=O)[C@@H]2CCCN12 963203069 KDQZICDIMHMHOJ-DOXZYTNZSA-N 484.438 2.858 0 1 JFAF CC(C)C[C@@H](N[C@H](C)C(F)F)C(=O)N1CCC[C@H]1C(=O)NCc1ccc2c(=N)[nH]ccc2c1 1911582021 XBPACUGUXSJCLG-YSGRDPCXSA-N 461.557 2.912 0 1 JFAF O=C(CC[C@@H]1CNC(=O)[C@H]2C[C@H](NC(=S)Nc3ccc(Cl)cc3)CN12)Nc1ccccc1 2356858276 SYALNZRHCHHKHY-XUVXKRRUSA-N 472.014 2.987 0 1 JFAF CCc1c2c(nc3cnc(CCCN(C)C)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC 13740838 BTWDAJHCLCCIJI-SANMLTNESA-N 462.550 2.531 0 1 JFAF CC(C)C[C@H](C(=O)N[C@H](C(=O)O)C(C)C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 15957881 VJVAHPQSCCPZMJ-HHJKRLRDSA-N 468.554 2.844 0 1 JFAF biogenic CNC(=O)[C@@H]1CC=C[C@H]1n1cnc2c(NCc3ccccc3I)ncnc21 29132312 WFTSGWJZPFCMCC-UKRRQHHQSA-N 474.306 2.906 0 1 JFAF O=C(NC1Cc2ccccc2C1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@H]2N1CC1CCCCC1 40877188 FOLIXAZTZVFYSM-JUIYCPNDSA-N 461.606 2.676 0 1 JFAF COc1cc2nc(N3CCC(N4CCC[C@@H](CO)C4)CC3)nc(NC3CCOCC3)c2cc1OC 40973506 SQADKUHVMRALTB-GOSISDBHSA-N 485.629 2.911 0 1 JFAF COc1ccc(CCN(C)c2ncc(C(=O)NCCNC(C)=O)c(-c3ccccc3)n2)cc1OC 82133902 NSVMAFNTHPWRFC-UHFFFAOYSA-N 477.565 2.706 0 1 JFAF Cc1ccc(Nc2nc3cc(C(=O)N[C@@H](CCC(=O)O)C(N)=O)ccc3n2CCCO)cc1Cl 82191216 OXFOCFSWAKQKHI-KRWDZBQOSA-N 487.944 2.573 0 1 JFAF COc1ccc(OC)c(C(=O)N2C[C@@H](OCc3ccc(C(C)(C)C)cc3)C[C@@H]2C(=O)NCCO)c1 82213360 VRFSTQQPOHJDEF-JTHBVZDNSA-N 484.593 2.910 0 1 JFAF COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccncc1)C[C@H](C)[C@H](OC)CN(C)C2=O 95688675 MPHSNZGGXIVNOW-AXHZCLLHSA-N 484.597 2.673 0 1 JFAF Cc1noc(C)c1NC(=O)Nc1cccc2c1O[C@@H](CN(C)C)[C@H](C)CN([C@H](C)CO)C2=O 95856878 FSBHEWOVAMDJNA-LPMFXHHGSA-N 459.547 2.717 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@H](C)N(CC2CC2)C[C@H]1C 95865288 IKPCJGCLXOHBRH-NXMSCROESA-N 481.597 2.945 0 1 JFAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2cc(F)ccc2F)O1)NCc1ccc(F)cc1 95884884 GEZFYMMMWZCYFS-SGKWCMOWSA-N 478.511 2.920 0 1 JFAF CCCNC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@@H]2[C@@H](CO)O1 95899910 OHOZGQQLICNLRJ-MJHBTERZSA-N 468.506 2.578 0 1 JFAF CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ccccc2)cc1)C(N)=O 144251849 MTMSSQNYFAAJSR-VXKWHMMOSA-N 467.566 2.652 0 1 JFAF CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)C[C@H](C)S3)cc1 206065132 VZLARHQOPQXQMO-XNBKQWERSA-N 481.010 2.881 0 1 JFAF C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2c(F)ccc(Cl)c2c(=O)n1-c1cncc(F)c1 220851268 DHEKIAITWHNQAM-QMMMGPOBSA-N 469.843 2.711 0 1 JFAF N#Cc1cc(-c2ccnc(Nc3ccc(NC(=O)[C@@H]4CCCN4)nc3)n2)cnc1N1CC[C@H](F)C1 220978692 GPBCQCOFJLIFNX-PXNSSMCTSA-N 473.516 2.788 0 1 JFAF COc1cc([C@@H](c2cc(OC)c3c(c2)OCO3)[C@@H]2CO[C@@H](O)[C@@H]2COC(C)=O)cc(OC)c1OC 238758103 XQRMLHXAJPOICH-FGGBXUGGSA-N 490.505 2.726 0 1 JFAF CC[C@H](C)[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C(C)C 299876302 FKKHGGOMEVZWQT-CDNPAEQRSA-N 472.630 2.585 0 1 JFAF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4ccc(C5=C(C)CC(=O)NN5)cc4[nH]3)c2)o1 586923793 VYHMESXNVFQBDB-UHFFFAOYSA-N 478.534 2.905 0 1 JFAF COC(=O)c1ccc2nc([C@H](NS(=O)(=O)c3ccc(CNC(C)=O)cc3)C(C)C)[nH]c2c1OC 586933120 MWIPHBFXXBROCD-LJQANCHMSA-N 488.566 2.670 0 1 JFAF COc1ccc(Cc2nc3cc(C(F)(F)F)cnc3[nH]2)cc1S(=O)(=O)N1CCOCC1 586956793 ITUJJUQJHZCILK-UHFFFAOYSA-N 456.446 2.597 0 1 JFAF NS(=O)(=O)c1ccc2nc([C@@H]3C[C@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)[nH]c2c1 586961466 ROUYDXDUERKODC-UAOJZALGSA-N 460.581 2.905 0 1 JFAF CCOc1ccc(-c2nn(C(=O)CN3CCN(C)CC3)c(=O)c3ccccc23)cc1OCC 587669714 MPLHZAOWCJHGBK-UHFFFAOYSA-N 450.539 2.749 0 1 JFAF CC(=O)N1c2ccc(-c3cnc(C(N)=O)nc3)cc2N(Cc2ccccc2CO)C[C@@H]1C1CC1 1857640527 JVAKWUYUZCOCKR-XMMPIXPASA-N 457.534 2.887 0 1 JFAF COc1ccc([C@@H]2[C@H](C(=O)N(C)C[C@H]3CCCN4CCCC[C@H]34)CC(=O)N2C)c(OC)c1OC 2356512795 DYHKAMUZHQSJCV-ZDXOVATRSA-N 473.614 2.955 0 1 JFAF CC(=O)O[C@@H]1C=C[C@@]2(C)[C@H]([C@H]1C)[C@@H](O)[C@@]1(O)[C@@H](C)C(=O)O[C@H]1C(Cl)=C(C)CC[C@H]2OC(C)=O 2356643984 OUMILQAPYSVZNK-MGAVBYKZSA-N 484.973 2.638 0 1 JFAF COc1ccc(Cl)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2cccc3nonc23)C1 4034941 OQCUICZTDMPFJX-LBPRGKRZSA-N 450.904 2.924 0 3 JFAF C[C@H]1Cc2ccccc2N1C(=O)Cn1c(=O)oc2cc(S(=O)(=O)NC3CCCC3)ccc21 6577632 VLSQQUKEAKGUJW-HNNXBMFYSA-N 455.536 2.793 0 3 JFAF aggregator CC(C)Cc1ccc(CN2[C@@H](C)C(=O)N(Cc3cn(Cc4ccco4)nn3)CCS2(=O)=O)cc1 72136958 FCTPXGOZKUCLCU-IBGZPJMESA-N 485.610 2.681 0 3 JFAF COCCCc1cccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2SCCCSCC(=O)O)c1 13836455 BXUOGPXKNVFXFX-AUMRBCJYSA-N 482.664 2.985 0 1 JFAF O=C(O)COCC(=O)N1CC[C@@H]2[C@@H]1C(=O)N(c1ccc(F)c(Cl)c1)C(=O)N2Cc1ccccc1 25229652 KFQYHRGLSZELNW-WIYYLYMNSA-N 489.887 2.519 0 1 JFAF biogenic C[C@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)NC1CCN(Cc2ccccc2)CC1 82083257 LUGYRROHCQNDMC-KRWDZBQOSA-N 476.533 2.969 0 1 JFAF CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1[C@@H](C)CC 82236254 XQTKFOPMLXLSOH-AJSBUHFISA-N 472.630 2.893 0 1 JFAF O=C(NCC[C@@H]1CC[C@@H](NC(=O)c2cccnc2)[C@H](CO)O1)Nc1ccc(C(F)(F)F)cc1 95661494 JHFKDWZHMFMOKL-OTWHNJEPSA-N 466.460 2.951 0 1 JFAF C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)C1CCC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O 95701404 HSYNAELOMHHNIL-NDQZOHTESA-N 450.601 2.747 0 1 JFAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(Br)cnc2O[C@@H]1CN(C)C(=O)c1ccccc1 95709375 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473.603 2.854 0 1 JFAF CCn1cc(C(=O)N/N=C/c2ccc(Cl)cc2)c(=O)c2cc(F)c(N3CCNCC3)cc21 200090653 ZXZOWMUBNHSXAC-UVHMKAGCSA-N 455.921 2.987 0 1 JFAF C/C=C1/CN2CC[C@@]34c5ccccc5N5[C@@H](C(=O)OC)[C@@H]1C[C@@H]2[C@]53Oc1c4ccc(C(=O)O)c1O 238787192 YNVANSDYAYJCOX-WRCGWCMNSA-N 474.513 2.881 0 1 JFAF NS(=O)(=O)c1cccc2nc([C@@H]3C[C@@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)[nH]c12 586961947 UKYRVYBDVYCTFQ-WBAXXEDZSA-N 460.581 2.905 0 1 JFAF Cc1nnc([C@@H](C)n2c(=O)c3c(nc4n(-c5ccccc5OC(F)(F)F)c(C)cn34)n(C)c2=O)o1 621431799 NATCJOKUZSYIBU-LLVKDONJSA-N 489.414 2.646 0 1 JFAF O=C(C[C@]1(C23CC4CC(CC(C4)C2)C3)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21)C(F)F 963211145 ARWFBIVMUANLCB-LGZLJDGHSA-N 472.536 2.804 0 1 JFAF Nc1noc2c(N3CC[C@@H](NC(=O)c4ccc(-n5cnnc5)cc4Cl)C3)ncc(Cl)c12 1772577606 ICXQHMRMBVPXKN-SNVBAGLBSA-N 459.297 2.701 0 1 JFAF COc1cc(OC)c(-c2cn3ccc(N4CCC(NS(C)(=O)=O)CC4)nc3n2)cc1Cl 1857576464 YFYQNWJIWOLLJZ-UHFFFAOYSA-N 465.963 2.585 0 1 JFAF CC=C(C)C(=O)O[C@H]1C[C@@]2(OC(C)=O)O[C@@]1(C)CCC1=C(COC(C)=O)C(=O)O[C@H]1C=C2C 2356687703 YJALUVZAAUZICK-NVXDSCFRSA-N 462.495 2.828 0 1 JFAF C[C@@H](CCC(=O)N[C@H](C)C(=O)O)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356859440 SUPPZMKSIYUTNV-SHBGRIRXSA-N 479.658 2.953 0 1 JFAF CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N1CC[C@H]2CCN(Cc3ccccc3)C[C@H]21 199266531 HWYPOIWYBXPUDA-ZJSPYRCASA-N 462.638 2.820 0 3 JFAF CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1NC(=O)C(=O)N[C@@H]1CCCC[C@H]1NC(=O)OC(C)(C)C 6006437 OCFUGYBSBVHKRH-TVFCKZIOSA-N 482.622 2.891 0 1 JFAF COc1ccc(CN([C@@H]2CC(F)(F)CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cn1 29129791 NBXQCRIMLNZIEK-MRXNPFEDSA-N 459.902 2.848 0 1 JFAF C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@H](Sc2ccccc2)C[C@H]1C(=O)O 34226396 HWMBMUPESDGTNC-CZGNIMDHSA-N 456.564 2.897 0 1 JFAF COc1ccc(CCNC(=O)C[C@@H]2CCCCN2c2ccnc(-n3ccnc3)n2)cc1OC 35276429 PQRVHILYLCVPLT-IBGZPJMESA-N 450.543 2.787 0 1 JFAF C[C@H](CO)Nc1cc(NS(=O)(=O)c2cn(C)cn2)nc(SCc2cccc(Cl)c2F)n1 38577177 NRRSGTIRDLBPLB-LLVKDONJSA-N 486.982 2.888 0 1 JFAF CC(C)=CCN1C([C@@H]2CC[C@H]3NCC[C@H]32)=N[C@@H]2[C@H]1C(=O)N(CC(=O)c1ccccc1)C(=O)N2C 40862388 IGPMAWDBGXRVEJ-XTQSJJPXSA-N 463.582 2.526 0 1 JFAF O=C(NC[C@H](O)c1ccccc1)c1ccc(N2CCC3(CC2)Cc2ccccc2C(=O)O3)nn1 45352106 BCURKFDHURYYGR-QFIPXVFZSA-N 458.518 2.692 0 1 JFAF O=C(NC[C@@H](O)c1ccccc1)c1ccc(N2CCC3(CC2)C[C@H](O)c2ccc(F)cc2O3)nn1 45365938 JBMJKLDKGMSAEW-FCHUYYIVSA-N 478.524 2.934 0 1 JFAF Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc2c(c1)NC(=O)C21CCN(S(C)(=O)=O)CC1 72181398 YGCLZBSXHNGAIB-UHFFFAOYSA-N 471.554 2.939 0 1 JFAF CC(=O)NCSC[C@H](NC(=O)c1csc(Nc2ccccc2)n1)C(=O)NCc1ccco1 82084190 MQZXXNHPULPTEZ-KRWDZBQOSA-N 473.580 2.721 0 1 JFAF O=C(NCCCCc1nc2nc(N3CCC(O)CC3)ccc2[nH]c1=O)OCc1ccccc1 82232182 BHAYHGAIDRQDPV-UHFFFAOYSA-N 451.527 2.528 0 1 JFAF CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1C 82236201 COTGGBZTKQFHKI-PMAPCBKXSA-N 498.649 2.581 0 1 JFAF CCNC[C@@](O)(CCCCC[C@H]1CC[C@@H]([C@@H]2CC[C@@H](O)[C@H](C)N2)C[C@H]1CNC)CC(=O)O 85488185 BCMHWLFTQFECLC-DFJJWZMQSA-N 455.684 2.506 0 1 JFAF biogenic,in-vitro O=C(Cc1ccccc1)N[C@@H]1CC[C@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@@H]1O5 89465038 OVWRNTYBUBIDEH-LDQHBWICSA-N 460.574 2.684 0 1 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(N(C)C)c2O[C@@H]1CN(C)Cc1ccc(C(=O)O)cc1 95852514 UVOFBRDPHAWRDI-PMAPCBKXSA-N 469.582 2.803 0 1 JFAF CC(=O)N1[C@@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N[C@H](C)c1ccccc1 95879204 CMLLTKPNOAURHO-UPNDPRHASA-N 461.562 2.803 0 1 JFAF CNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4ccccc4F)cc3C(=O)N2C)O1 95891566 SXWGTBKABPHBON-ZRCAFCQKSA-N 455.486 2.595 0 1 JFAF CCOc1ccc(Cc2cc([C@@H]3O[C@H]([S@](C)=O)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)C[C@H](C)O3)cc1 206072235 PEWBLOFKUFNNEJ-ULMOKZIRSA-N 497.009 2.512 0 1 JFAF C/C=C1\CN(C)CC[C@@]23C(=O)C[C@@H]1[C@@H](COC(C)=O)[C@@H]2N(C(C)=O)c1cc(OC)c(OC)cc13 238739400 QTMNTGZWQMAJMN-UADUEOGVSA-N 470.566 2.727 0 1 JFAF CC(C)CCOc1cc2nc([C@@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)[nH]c2cc1Br 587218111 GZNCBNJGPROXDJ-CHWSQXEVSA-N 499.362 2.574 0 1 JFAF CCCn1cnc2c1c(=O)n(CCCC[C@@]1(C)Oc3cc(OC)cc4c3C(=O)[C@H]1C4)c(=O)n2C 587432925 SUHLWIUUXYYRFW-CRICUBBOSA-N 466.538 2.692 0 1 JFAF C[C@H]1C=CC(C)(C)[C@@H]2CC[C@@](C)(O2)[C@H](O)[C@@]2(O)O[C@H](C[C@@H](C)[C@H]2OC(=O)c2cccnc2)C1=O 1857627361 UQRHBUYDCRKKKW-MXAYXOQOSA-N 473.566 2.820 0 1 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@@H]1CN(C)C(=O)C1CCOCC1 61922724 OKVFVEXXRJHKKI-KHCICDEESA-N 481.593 2.854 0 3 JFAF Cc1ccnc(CNC(=O)Cn2c(Cl)cnc(NCC(F)(F)c3ccccn3)c2=O)c1F 590187 ZRFQFOOQGLYZEY-UHFFFAOYSA-N 466.851 2.655 0 1 JFAF CS(=O)(=O)CC[C@H](NC(=O)c1ccc(CNc2cccnc2)cc1-c1ccccc1)C(=O)O 13781633 HBGPOSRFPZSZCT-QFIPXVFZSA-N 467.547 2.978 0 1 JFAF COC(=O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCCn4ccnc4)CC(=O)N23)cc1 15955948 FQTHQXWVNSSZPP-BVAGGSTKSA-N 497.555 2.926 0 1 JFAF biogenic COc1cc(C(=O)C(=O)N2[C@H]3CCC[C@@H]2[C@H]2c4ccccc4CCN2C3=O)cc(OC)c1OC 36248300 NTWYIYULRGRJGU-XQBPLPMBSA-N 464.518 2.784 0 1 JFAF CNC(=O)c1ccc2c(O[C@@H](C)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)cccc2n1 45253876 QEHBXPIHSWPCHV-MSOLQXFVSA-N 460.534 2.735 0 1 JFAF CC(C)[C@@H]1COC[C@H](C2(OC(=O)N3C[C@H]4CNC[C@@H]4C3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1 64512589 RTYAFVHSTJOJEK-SGLNWRHMSA-N 498.045 2.575 0 1 JFAF CC(C)[C@@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)OCCOCCN1CCNCC1 82082445 HGOYJDLRFYSIAD-XMMPIXPASA-N 494.592 2.714 0 1 JFAF COc1cc2nc(NCCCNC(=O)c3ccncc3)nc(NCCCn3ccnc3)c2cc1OC 82118806 VXTVLOCQPXHPPI-UHFFFAOYSA-N 490.568 2.973 0 1 JFAF CC(=O)Nc1cccc(-c2csc(N[C@@H](Cc3c[nH]cn3)C(=O)NC[C@@H]3CCCO3)n2)c1 82193848 MRMPHSPFWWYUOC-OALUTQOASA-N 454.556 2.810 0 1 JFAF CCCCO[C@H]1C[C@@H](C(=O)NC[C@H](O)c2ccccc2)N(C(=O)CP(=O)(OCC)OCC)C1 82198739 JZHCEAJDLRJCJI-ACRUOGEOSA-N 484.530 2.889 0 1 JFAF CCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@@H]1C 95690680 MDHLDPDUZLKUJE-STSQHVNTSA-N 489.613 2.794 0 1 JFAF CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Nc4ccccc4)cc3C(=O)N2C)O1 95888556 AUSMHQLGJIQOBG-DSKINZAPSA-N 452.511 2.847 0 1 JFAF COc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@@H]2C[C@@H]2c2ccccc2)C3(C)C)nc(OC)n1 115987923 QGPCGIJRHLKXAP-UKRRQHHQSA-N 450.503 2.672 0 1 JFAF C[C@H]1C[C@]2(C)CC(=O)[C@@H]1[C@@H]1C(=O)N(CCCCN3CCN(c4ccc(F)cc4)CC3)C(=O)[C@@H]12 137604739 ZTVYIRQACQTQIN-OOKAXQNESA-N 455.574 2.964 0 1 JFAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(OC(C)=O)cc1c2[Si](C)(C)C 195258433 JNLCPABBAXSGBU-VWLOTQADSA-N 478.577 2.550 0 1 JFAF N#Cc1cc(-c2ccnc(Nc3cccc(C(=O)N4CCNCC4)c3)n2)cnc1N1CC[C@H](F)C1 221244279 QERHLNOGCQBUGB-FQEVSTJZSA-N 472.528 2.747 0 1 JFAF COc1cc(C(=O)Nc2cnc(C)c(-c3cc(N4CCOCC4)c(=O)n(C)c3)c2)ccc1F 225965027 NEPSBBSGLKFXGR-UHFFFAOYSA-N 452.486 2.992 0 1 JFAF CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cc(Cl)ncc4[nH]3)cccc12 586938277 VZKYZIFCKJJIOM-HNNXBMFYSA-N 472.958 2.726 0 1 JFAF COc1cc(OC)c2c(c1)C(=O)N(C)C(=O)[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587580333 BZJKGHVVUSECCP-NBGIEHNGSA-N 461.426 2.879 0 1 JFAF CC(C)[C@H](NC(=O)[C@H](N)C(C)C)C(=O)Oc1ccc(CCC(=O)c2cc(O)ccc2O)cc1 1857537329 CUAWRCMWZSWPTG-PKTZIBPZSA-N 456.539 2.943 0 1 JFAF C[C@H](Oc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)c(F)c1O)[C@@H](O)c1cnc(=N)[nH]c1 1857597813 AMFJHDFUEBXNMP-JGWPZNTQSA-N 499.318 2.663 0 1 JFAF COc1cc(OC)c(-c2cn3cnc(N4CCN(S(=O)(=O)C5CC5)CC4)cc3n2)cc1Cl 1857621071 BKJJXFJDBPKTAC-UHFFFAOYSA-N 477.974 2.681 0 1 JFAF O=C(C[C@@H]1C[C@@H]2O[C@H](CNCc3ccccc3C(F)(F)F)[C@@H](O)[C@@H]2O1)NCc1ccc(F)cc1 2356288427 DGPISPHFCWTVEY-KZMGXOGOSA-N 482.474 2.926 0 1 JFAF C[C@H](C(=O)NCc1ccccn1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3cncnc3)[C@H](C)[C@H]2[C@@H]1O 2356318164 WJFHOTMPSYYAIQ-BPOIHRNPSA-N 465.598 2.746 0 1 JFAF CC(C)[C@@H](O)CC[C@@H](C)[C@@H]1CC(=O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356385056 HHISQTCEBVYNHD-GFXLYMLKSA-N 466.659 2.675 0 1 JFAF Cc1ccc(S(=O)(=O)NC[C@@H]2C[C@H]3CCN2C[C@H]3CN2CCN(c3ccccc3)CC2)cc1 2356446767 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CCCCO[C@@H]1C[C@@H](C(=O)N[C@H](CO)Cc2ccccc2)N(C(=O)CP(=O)(OCC)OCC)C1 82198714 KMRZJJZWTVMTBL-BDTNDASRSA-N 498.557 2.759 0 1 JFAF CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2c1ncc(OCc2ccc(S(C)(=O)=O)cc2)cn1 84742047 HJXNBIOSQIYJTB-IRXDYDNUSA-N 460.556 2.657 0 1 JFAF CNC[C@@H]1Oc2ccc(NC(=O)Nc3ccc(F)cc3)cc2CC(=O)N([C@H](C)CO)C[C@H]1C 95821228 XWWJNUKJYPTBSW-MCFFVMPBSA-N 458.534 2.838 0 1 JFAF CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)c3ccncc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95859504 KQKNLAIOLKLINJ-IUKKYPGJSA-N 497.596 2.604 0 1 JFAF CNC[C@@H]1Oc2ccc(NC(=O)Cc3cn(C)c4ccccc34)cc2CC(=O)N([C@H](C)CO)C[C@H]1C 95859872 HWLKGEICWASWGJ-UDCNLSRBSA-N 492.620 2.728 0 1 JFAF CCCc1sc(-c2cccc(OCCNS(C)(=O)=O)c2)nc1CSc1nc(N)cc(N)n1 96283901 ULNBDBXWVRBZMV-UHFFFAOYSA-N 494.668 2.937 0 1 JFAF in-vitro COC(=O)N[C@H](CCNC(=O)c1nc(C#N)c2cc(Oc3ccccc3)ccc2c1O)C(=O)O 146733296 ZDCVKICACMNTDT-QGZVFWFLSA-N 464.434 2.533 0 1 JFAF O=C1NC(=O)/C(=C/c2cnn3c(NCC(F)(F)F)nc(Nc4cccc(Cl)c4)nc23)N1 205018377 XGMYZXQZOSFVMK-WCIBSUBMSA-N 452.784 2.676 0 1 JFAF CC(C)n1cc(-c2nc(C(=O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@@H](F)CO3)c(N)s2)cn1 216887517 GFRLHEODARNUOY-GUTXKFCHSA-N 462.555 2.672 0 1 JFAF CCOc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)cc1 299885691 VVLLYMIPIKBSIA-XRODADMRSA-N 464.566 2.980 0 1 JFAF Cc1cn(-c2ccnc(Nc3cc(C)c(OS(C)(=O)=O)c(C)c3)n2)cc1CN1CC[C@@H](O)C1 473125856 YNVFLOZNUWFYOU-HXUWFJFHSA-N 471.583 2.841 0 1 JFAF CCOC(=O)Cc1ccc2nc([C@@H](NS(=O)(=O)c3ccc(CNC(C)=O)cc3)C(C)C)[nH]c2c1 586933482 SRFYRSLPZWOLJW-QHCPKHFHSA-N 486.594 2.980 0 1 JFAF C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 586939400 NYKBOKXMJNRIIZ-GFCCVEGCSA-N 494.986 2.790 0 1 JFAF N=C(NCc1ccc(Cl)cc1N1CCCCC1)NC(=O)c1ccc(C[C@H](N)C(=O)O)cc1 653846516 HLQVTHMKHLAPQN-IBGZPJMESA-N 457.962 2.739 0 1 JFAF CN1[C@H]2CCC[C@H]1CC1(C2)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1 963705233 QCILXZPCJDZHRA-TZYAJKAJSA-N 463.578 2.642 0 1 JFAF C[C@@H](CC[C@H](C)[C@@H](C)CO)[C@@H]1[C@H](O)[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356469160 CDEMGKFMWUZXGA-GONUKTFDSA-N 482.702 2.714 0 1 JFAF CO[C@]1(c2cnc(O)c(C(=O)[C@H]3[C@H]4CC[C@@H](C)C[C@H]4C=C[C@H]3C)c2C)CC[C@H](O)[C@@H](O)[C@@H]1O 2356780100 KWYUDINJQJSPSU-QIBFVFOTSA-N 459.583 2.871 0 1 JFAF CN1[C@H](CCC(=O)N2CCc3ccccc32)CNC(=O)[C@@H]2[C@H]1CCN2Cc1ccc(F)cc1 2356863699 VHVLPSIMNNXDLU-PFATUAPWSA-N 450.558 2.568 0 1 JFAF C[C@H]1CN(c2ccc3[nH]c(=O)c(CCCNC(=O)OCc4ccccc4)nc3n2)C[C@H](C)O1 4048740 XWHUXUWPFSVPSS-IRXDYDNUSA-N 451.527 2.791 0 1 JFAF CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CC1)C[C@H](O)c1ccccc12 28257675 QKKILULFJWHMHC-RPWUZVMVSA-N 474.605 2.930 0 1 JFAF CC[C@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](N)Cc2ccccc2F)cc1)C(=O)O 28368806 CZTCFLOZMGJZDN-OIBXWCBGSA-N 485.556 2.635 0 1 JFAF CC(=O)O[C@@]12C=C(C)[C@@H]([C@@H](C)C1)[C@H]1C(=O)N(OCCCN3CCN(c4ccccc4F)CC3)C(=O)[C@@H]12 40914794 LUTVROQGKPPUEP-CTXBDAIGSA-N 499.583 2.788 0 1 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CC(=O)O[C@@]12C=C(C)[C@@H]([C@H](C)C1)[C@H]1C(=O)N(CCCCN3CCN(c4ccccn4)CC3)C(=O)[C@H]12 253665844 IDQWWSHQGMFFLA-CFCGIFGPSA-N 480.609 2.503 0 1 JFAF C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1[C@H](C)CC 299874650 BSPWDGKVOQRRBJ-CKUXNOBLSA-N 484.641 2.896 0 1 JFAF CC[C@H](C)[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1 299881791 OQWMCQDQBBNSGE-WDJPJFJCSA-N 484.641 2.893 0 1 JFAF COc1cc2nc(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)[nH]c2cc1C 586961420 RDBOZJYSNXYHSN-UHFFFAOYSA-N 454.508 2.822 0 1 JFAF CCNC(=O)c1cnc(N)c(O[C@H]2CN(C(=O)Cc3ccc(OC(F)(F)F)cc3)CC2(F)F)c1 1857644690 HHWLDERRTIKZLN-INIZCTEOSA-N 488.413 2.780 0 1 JFAF CC=C(C)C(=O)O[C@@H]1C2=C(C)[C@H]3C[C@]4(COC(C)=O)C(=O)O[C@@H]5CC[C@H](C)[C@@]1(C)[C@@]5(O)C[C@@]24O3 2356487160 QXUBAYPXCVQBAG-AMEWYHACSA-N 474.550 2.768 0 1 JFAF C=CC(C)=CC[C@@H]1[C@]2(C)C[C@H](O)CC(C)(C)[C@@H]2C[C@H](O)[C@@]1(O)CSC[C@@H](NC(C)=O)C(=O)O 2356800174 PTRRHQHGAOYEKT-XKSRMMCVSA-N 483.671 2.747 0 1 JFAF 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0 1 JFAF CCC(=O)N1CC2(CN(C(=O)Nc3c(C)noc3C)C2)c2c([nH]c3cc(OC)ccc23)[C@@H]1CO 95868885 NIEIRRMTBKGJOR-SFHVURJKSA-N 467.526 2.852 0 1 JFAF CCC(=O)N1C[C@H](S(=O)(=O)c2ccccc2)C[C@H]1C(=O)N[C@H](CC)C(=O)c1nc2ccccc2o1 96908159 OYUCYTPNZBNQRY-GGPKGHCWSA-N 497.573 2.759 0 1 JFAF COc1ccccc1N1CCN(CCCCN2C(=O)C[C@@H](NC(=O)C[C@@H]3C[C@@H]4CC[C@@H]3C4)C2=O)CC1 101086041 VDXRQLKUIDYFID-BXXSPATCSA-N 496.652 2.667 0 1 JFAF COc1ccc(-c2ccc3n2[B-](F)(F)[N+]2=c4ccc(OC)cc4=C(CCNC(C)=O)C2=C3)cc1 211490852 WOTFUJMUDDQYAQ-UHFFFAOYSA-N 463.293 2.631 0 1 JFAF O=S(=O)(NC[C@@H]1CCCO1)c1ccc(-c2nc3c(Br)ncc(F)c3[nH]2)cc1 586946693 OOEJFIRJTUSNRM-NSHDSACASA-N 455.309 2.984 0 1 JFAF Cc1ccc2nc(N3CCN(CCO)CC3)c([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c(=O)n2c1 587525014 LNLRLCLKDQLANK-QHCPKHFHSA-N 488.588 2.703 0 1 JFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(S(=O)(=O)NCC(=O)O)cc2)N1 587843013 XQQHPTQRTHXUKP-WYRIXSBYSA-N 471.348 2.749 0 1 JFAF CCOC(=O)c1ncc([C@@]2(C)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1C(=O)OC 962728116 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CN1C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H]2O[C@H](CC(=O)NCCc3ccncc3)CC[C@@H]21 95887942 GVGZEMVWPGPFLW-SSPYTLHUSA-N 492.576 2.560 0 1 JFAF O=C(Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCOCC3)O[C@@H](CO)[C@H]1O2)Nc1ccccc1F 95902041 RREKHFLFIWGNNG-YDGOEMPPSA-N 485.512 2.713 0 1 JFAF O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccccn1 95902052 WYDHQCWIOCTAOJ-AYEZKCMBSA-N 451.523 2.521 0 1 JFAF CS(=O)(=O)c1ccc(-c2cccn3nc(Nc4cccc([C@@H]5CCNC[C@@H]5O)c4)nc23)cc1 96169709 MSNORUVLASMWBP-UNMCSNQZSA-N 463.563 2.981 0 1 JFAF C[C@@H]1CCCN(C(=O)[C@@H](CCn2cccc2C#N)NS(=O)(=O)c2cccc3[nH]ccc23)C1 115085918 OXINRFPNXQUUAW-DYESRHJHSA-N 453.568 2.837 0 1 JFAF C[C@H]1C[C@]2(C)CC(=O)[C@@H]1[C@@H]1C(=O)N(CCCCN3CCN(Cc4ccccc4)CC3)C(=O)[C@@H]12 137629726 HPEQTWUGEGMZOI-DMXOOQIQSA-N 451.611 2.821 0 1 JFAF CCNC(=O)Nc1nc2cc(-c3cnc([C@]4(O)CCOC[C@@H]4O)nc3)cc(-c3ccccn3)c2s1 144648064 ATYNSBMLNCXTPH-CYFREDJKSA-N 492.561 2.926 0 1 JFAF C/C=C(/C)C(=O)O[C@@H]1/C(C)=C\[C@@]23O[C@@]2(C[C@@H](C)[C@H]3O)C(=O)[C@H](C)[C@H](O)[C@@H]2[C@H]([C@H]1OC)C2(C)C 169332395 BIIDYFNATFTPQL-AMMYODGHSA-N 462.583 2.586 0 1 JFAF COc1cc(OC)cc(C(=O)C(=O)N2[C@@H]3CCC[C@@H]2[C@@H]2c4c(cc(OC)cc4OC)CCN2C3=O)c1 169353208 PEJPMTSAMVAWNM-PQNGQFLHSA-N 494.544 2.793 0 1 JFAF CN[C@H](CC(=O)N1CCN(c2nc(N)c3cc(OC)c(OC)c(F)c3n2)CC1)C1CCCCC1 210878931 KSPDEBKTDYDPEM-QGZVFWFLSA-N 474.581 2.575 0 1 JFAF COc1cc(C(=O)Nc2ccc(NC(=O)c3ccccn3)cc2)cc(-c2c[nH]c(=O)[nH]c2=O)c1 212413307 IDGYBMGDEPAAQL-UHFFFAOYSA-N 457.446 2.638 0 1 JFAF in-vitro O=C(c1cccc(Cl)c1-n1nccn1)N1CCOC[C@H]1Cc1cc(-n2nccn2)ccc1F 222109702 IVIQQEWOFAIBMX-QGZVFWFLSA-N 467.892 2.724 0 1 JFAF CCOc1ccccc1C1=NO[C@H](c2ccccc2OC)[C@@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 299875026 CIQPHZMGQUSKLS-CUHUQNRHSA-N 451.523 2.923 0 1 JFAF CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cc(Cl)c(F)cc4[nH]3)CC2)CC1 586955809 NEAVOUOMHCGAGK-UHFFFAOYSA-N 457.959 2.668 0 1 JFAF CCOC(=O)Cc1ccc2nc(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)[nH]c2c1 586957438 AMNNVQMVHSWIAO-UHFFFAOYSA-N 496.545 2.610 0 1 JFAF C[C@@]1(c2ccc(OC[C@@H]3CCCCO3)c(F)c2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963213128 GJAQEYPEEQBGNS-SBSRMGESSA-N 468.529 2.518 0 1 JFAF O=C1c2nccc3c2C[C@H]1N[C@@]31C(Br)=C[C@@H]2[C@@H]1[C@H]1C=C[C@@]2(Br)C12OCCO2 963289204 JQKBGBDLCUJZMG-OCHOHKKTSA-N 492.167 2.589 0 1 JFAF CC(=O)N1CCc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(N[C@H](C)CCO)nc2C1 1772589602 ZNZWGTYBKXCTLK-OAHLLOKOSA-N 475.540 2.890 0 1 JFAF Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ccc([S@](C)=O)nc2)C3)ccc2c1COC2=O 1772605124 YAYSCQJYTVSJEE-KATKFWMUSA-N 469.607 2.824 0 1 JFAF CC[C@H](C)[C@@H](C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)/C=C/C(=O)OC)N(C)C 1857655760 HXHYDAYQSAHTOG-QYBKAEAMSA-N 497.677 2.685 0 1 JFAF COc1cc([C@@H]2C[C@H](O)C[C@@H](CCc3ccc(O)c(OCNC[C@H](C)O)c3)O2)cc(OC)c1O 2356425614 PJXYDPCPGVHQQI-ZRRCRCOKSA-N 477.554 2.636 0 1 JFAF CC(=O)Oc1cc(OC(C)=O)c2c(=O)c(OC(C)=O)c(-c3ccc(OC(C)=O)c(O)c3)oc2c1 14644542 ZWYZHJDVFHNBDP-UHFFFAOYSA-N 470.386 2.867 0 1 JFAF biogenic O=S(=O)(Nc1ccc(Br)cc1)NS(=O)(=O)Nc1ccc(Br)cc1 28013395 MASOUGSZVOIANO-UHFFFAOYSA-N 485.179 2.815 0 1 JFAF CC(=O)O[C@@]12C=C(C)[C@@H]([C@H](C)C1)[C@H]1C(=O)N(CCCN3CCN(c4ccccc4)CC3)C(=O)[C@@H]12 40404656 WYGBIRAMGFCIIV-GUDIYSKTSA-N 465.594 2.718 0 1 JFAF O=C(Cn1cccc(NS(=O)(=O)Cc2ccccc2)c1=O)N[C@@H]1CCCc2ccccc21 64503511 DDRFMIRUZCBXJT-OAQYLSRUSA-N 451.548 2.984 0 1 JFAF COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](Cc3ccccc3)C(=O)N3CCNCC3)cs2)c1 82080890 PKYKUXYGLSKPSJ-NRFANRHFSA-N 480.590 2.600 0 1 JFAF CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1[C@@H](C)CC 82236088 AFLUEMPFWUUGKE-ZEYPLWLESA-N 472.630 2.811 0 1 JFAF COc1cc(Nc2ncc3c(n2)N(C)c2ccccc2C(=O)N3C)ccc1C(=O)N1CCN(O)CC1 87723481 RWCPLVNQNAADEI-UHFFFAOYSA-N 489.536 2.734 0 1 JFAF CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)c1cnccn1)C[C@H](C)[C@H](OC)CN(C)C2=O 95680458 SCMCBJOIDZZXFN-YZZKKUAISA-N 497.596 2.862 0 1 JFAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)C3CCOCC3)c2O[C@H]1CN(C)CC1CC1 95854623 PAXSRODCTPLIBH-BSRJHKFKSA-N 473.614 2.614 0 1 JFAF Cn1cnc(S(=O)(=O)N2CCCCN3[C@H](CO)[C@@H](c4ccc(-c5ccccc5F)cc4)[C@@H]3C2)c1 95874770 OCCYCJPDBOZLNG-ARNLJNQMSA-N 484.597 2.840 0 1 JFAF COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NCc3ccc(Cl)cc3)O[C@@H](CO)[C@@H]1O2 95899947 YMFRBHLBWOVARH-OFYLTFBOSA-N 474.941 2.626 0 1 JFAF COc1ccc(NC(=O)Nc2ccc3c(c2)[C@@H]2C[C@H](CC(=O)N(C)C)O[C@H](CO)[C@@H]2O3)cc1 95900384 RNEATWJSKJKSLU-GUBFDYSESA-N 455.511 2.812 0 1 JFAF O=C(Nc1ccc(F)cc1)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCOCC3)O[C@H](CO)[C@H]1O2 95900798 FIOSTBRHNPGFJR-YWWGLXIYSA-N 485.512 2.713 0 1 JFAF Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CCn3cc(-c4ccccc4F)nn3)O[C@@H]2CO)cc1 95907699 UQNSPHZOCFKNMB-ODOSVJCGSA-N 474.558 2.670 0 1 JFAF CCOc1cccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCCN2CCN(C)CC2)c1 104187698 OMOHMPSMZATMPU-ZCYQVOJMSA-N 450.583 2.931 0 1 JFAF CNC(=O)c1cc(CSc2nc(N)c(C#N)c(-c3ccc4c(c3)OCCO4)c2C#N)ccn1 140303501 SUNDMAKIAUTEHN-UHFFFAOYSA-N 458.503 2.892 0 1 JFAF CC[C@@H](NC(=O)c1cc(C(=O)N(C)[C@@H](C)C(=O)NC(C)C)n2c1COCC2)c1ccccc1 146062972 HZULSBIXRPGBNC-FXAWDEMLSA-N 454.571 2.885 0 1 JFAF COc1ccccc1N1CCN(C(=O)[C@H]2[C@@H]3C=C[C@]4(CN(Cc5ccccc5Cl)C(=O)[C@@H]24)O3)CC1 195452854 OGUUQDHXZFFBJJ-QRXMYIDTSA-N 493.991 2.979 0 1 JFAF Nc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)N3CC(O)(C(F)(F)F)C3)cc2F)cn1 224818986 DDTOXWOFCOJAOF-UHFFFAOYSA-N 468.432 2.830 0 1 JFAF CCCCCOc1cc2nc([C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)[nH]c2cc1Br 587219380 OGRRKSHYLMIHRK-STQMWFEESA-N 499.362 2.719 0 1 JFAF NC(=O)C1CCN(CC(=O)N2N=C(c3cc4ccccc4oc3=O)C[C@H]2c2ccccc2)CC1 653720229 BQPUAIXKKVCRGQ-QFIPXVFZSA-N 458.518 2.668 0 1 JFAF CCOC(=O)[C@@]1(CC(=O)c2cccnc2)NCC2(CCOCC2)c2ccc(OC)c(OC)c21 963195691 VCPMOEZPIOQOCK-VWLOTQADSA-N 454.523 2.782 0 1 JFAF O=C(NC1CCN(Cc2ccc(OC3CCNCC3)c(Br)c2)CC1)c1cnccn1 1772585547 WGMLIPWHIGZPLL-UHFFFAOYSA-N 474.403 2.764 0 1 JFAF CCS(=O)(=O)N1CCN(C2(CNC(=O)c3c(F)cccc3F)CCC(F)(F)CC2)CC1 1857581567 MAEIBFLMPILFGJ-UHFFFAOYSA-N 465.513 2.610 0 1 JFAF CC1=CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@]12CC[C@](C)(CC(=O)O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)O2 2356558291 SLPKODRFYLWMCT-FFTYLCGQSA-N 452.588 2.849 0 1 JFAF COc1cc(C[C@H](CO)[C@@H](COC(C)=O)Cc2cc(OC)c3c(c2)OCO3)cc2c1OCO2 14616709 IJISVGYVFGPMGF-QZTJIDSGSA-N 460.479 2.734 0 1 JFAF biogenic,in-vitro COc1ccc(CCN2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)NCc3ccc(C)cc3)[C@@H]4C2=O)cc1OC 20113617 PYADGSKXTGQQND-VBHAUSMQSA-N 462.546 2.653 0 1 JFAF OCCNc1nc(N2CCCCCCC2)c2nc(NCCO)nc(N3CCCCCCC3)c2n1 28710625 JPTTUGMQUXIWPO-UHFFFAOYSA-N 472.638 2.769 0 1 JFAF O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCCc4ccccn4)c3)c2s1 73197770 WWEHZPFFGZLBOV-QFIPXVFZSA-N 464.591 2.888 0 1 JFAF CCOC(=O)N1CCN(CCN2CCN(Cc3cccc(Oc4ccccc4)c3)S2(=O)=O)CC1 73222183 GNSAZSQEBNASPW-UHFFFAOYSA-N 488.610 2.615 0 1 JFAF CC[C@H](C)[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 82235482 JJNZHRROOHSKMJ-JVODISISSA-N 482.625 2.669 0 1 JFAF COc1cccc(CC(=O)N[C@H]2CC[C@@]3(O)[C@@H]4Cc5ccc(O)c6c5[C@]3(CCN4CC3CC3)[C@@H]2O6)c1 89465008 NDMFIPAPAHHNRM-RWRBCRFISA-N 490.600 2.692 0 1 JFAF CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C(=O)c2ccccn2)C[C@@H]1C 95687339 XKEPQCSPPKHKDG-MFEFFIJZSA-N 468.554 2.686 0 1 JFAF CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cccc(F)c3)ccc2OC[C@@H](C)NC[C@H]1C 95692953 FAXXRWNSKSYYIM-MCFFVMPBSA-N 479.574 2.720 0 1 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccnc3)cnc2O[C@@H]1CN(C)C(=O)C1CCC1 95701127 UNCXYXYGFXPBOV-DRSNIGMVSA-N 452.555 2.622 0 1 JFAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(Br)cnc2O[C@H]1CN(C)C(=O)c1ccc(F)cc1 95731344 WRXISDPBFZAALF-KSMMKXTCSA-N 494.361 2.976 0 1 JFAF CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1ccncc1)O2 95857233 SYLPPWKUYZQBCS-AXHZCLLHSA-N 483.613 2.964 0 1 JFAF CCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@H]1C 95868193 CVBFSTOITVMNSC-CSODHUTKSA-N 462.591 2.959 0 1 JFAF O=c1ccn(COCCCS(=O)(=O)N2CCC[C@@H]2C(c2ccccc2)c2ccccc2)c(=O)[nH]1 96172721 RQNSYIIWJGXBCH-JOCHJYFZSA-N 483.590 2.527 0 1 JFAF O=C1[C@@H]2[C@@H](C(=O)N1CCCCN1CCN(c3nccnc3Cl)CC1)[C@@H]1CC[C@@H]2[C@H]2CC[C@@H]21 100679305 GNVHTRWGQROSFM-GTYQWKCWSA-N 458.006 2.699 0 1 JFAF O=C1N(c2ccccc2)c2nc(CN3CCOCC3)[nH]c(=O)c2[C@H]2[C@H](N3CCCC3)CCCCN12 103201474 WHGWIBBZDIGJGB-NFBKMPQASA-N 478.597 2.865 0 1 JFAF Cc1c(Cc2cccc(NS(N)(=O)=O)c2F)c(=O)oc2cc(OC(=O)N(C)C)c(F)cc12 103283504 WBARVJREQICCOV-UHFFFAOYSA-N 467.450 2.646 0 1 JFAF CNC(=O)[C@@H]1NC2(CCNCC2)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F 169700244 HVIFZQHAQKSDBI-GWJPWWOOSA-N 477.367 2.946 0 1 JFAF O=c1nc(Nc2cccc(OC(F)(F)F)c2)n(Cc2ccc(Cl)cc2)c(=O)n1CCO 200511003 SZPOVAGBNOSRKL-UHFFFAOYSA-N 456.808 2.741 0 1 JFAF CS(=O)(=O)c1cccc(CNC(=O)c2cncc(N3CCN(c4ccc(F)cc4)CC3)c2)c1 230564736 GHVFEXBSQQLZGB-UHFFFAOYSA-N 468.554 2.881 0 1 JFAF CN(C)S(=O)(=O)c1cccc2nc(-c3sccc3S(=O)(=O)Nc3cccnc3)[nH]c12 586952687 FSWJJNGZNRRBEV-UHFFFAOYSA-N 463.566 2.738 0 1 JFAF O=S(=O)(c1ccc2nc(O)cc(-c3nc4cc(C(F)(F)F)cnc4[nH]3)c2c1)N1CCOCC1 586962381 WVHGXSFXOXPDRE-UHFFFAOYSA-N 479.440 2.918 0 1 JFAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@@]2(C=C(CN3CCc4ccccc4C3)OCC2=O)N1 962978571 RYCCRVNMUXQSNE-DVECYGJZSA-N 474.891 2.954 0 1 JFAF Cc1cc(NC(=O)[C@H]2N(C)S(=O)(=O)c3ccccc3[C@]23NCCc2c3sc(C)c2C)no1 963019357 GQNTVVAFOMNGEF-KNQAVFIVSA-N 472.592 2.692 0 1 JFAF O=C1[C@@H]2C[C@H](O)CN2C2(CN(Cc3ccccc3Cl)C2)C(=O)N1Cc1ccccc1Cl 2356291585 YHYRSDUWIOWLCN-PXNSSMCTSA-N 460.361 2.552 0 1 JFAF CC(=O)O[C@H]1CC(=O)OC(C)(C)[C@H]2[C@H](OC(C)=O)C[C@]3(C)Oc4cc(C)oc(=O)c4C[C@@H]3[C@]12C 2356626059 JIWKBWNNTKHAMQ-ASVUTRTRSA-N 476.522 2.873 0 1 JFAF CC(=O)OCC[C@]1(C)CC[C@]2(O1)[C@H](C)C(=O)[C@H](OC(C)=O)[C@H]1[C@]2(C)CC[C@@H](O)[C@@]1(C)COC(C)=O 2356646508 FHAIKNSLRUWPRQ-WFCFKJSPSA-N 496.597 2.745 0 1 JFAF CC(C)=CCc1c2c(cc3nc(O)oc13)[C@@]1(C[C@@]34NC(=O)[C@@]5(CCCN5C3=O)C[C@@H]4C1(C)C)C(=O)N2 2356785368 ACTXZMFGGNSUTJ-BTFUGRFPSA-N 490.560 2.912 0 1 JFAF CO[C@@H]1[C@H](O)C[C@H](O[C@@H]2c3cc4c(Cl)c5c(c(O)c4c(O)c3C(=O)C[C@@H]2C)C(=O)NC5)O[C@@H]1C 2356805575 ZWDMPSOTLXQLCF-BFFUODIISA-N 491.924 2.939 0 1 JFAF COc1ccc(NC(=O)N[C@@H]2CO[C@@H]3[C@H](Nc4nccc(-c5ccc(N(C)C)cc5)n4)CO[C@H]23)cc1 2356874314 YUVSKEUGGYIIQY-MOUTVQLLSA-N 490.564 2.987 0 1 JFAF O=C(NC[C@H]1COc2ccccc2O1)[C@H]1CCCN(S(=O)(=O)c2cccc3cccnc23)C1 6578152 XSVSSUPFXSCSCM-OALUTQOASA-N 467.547 2.592 0 3 JFAF COC(=O)c1cn(-c2ccc3c(c2)[C@]2(CC(=O)N(C)[C@@H]2c2ccccc2)C(=O)N3CC(C)C)nn1 203470809 XKSFLWTYEYGCFN-BVAGGSTKSA-N 473.533 2.898 0 3 JFAF CC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C 13762573 QXGARSOCVVMJQH-KSZLIROESA-N 487.494 2.843 0 1 JFAF CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1N=C(c2ccccc2)S[C@H]1C(=O)O 27518189 UVUQJLHKAKUYHI-BPXKWBHBSA-N 469.563 2.877 0 1 JFAF Nc1ccc(OC(F)(F)F)cc1C(=O)NCC(=O)N[C@@H]1CCN(Cc2ccc(Cl)cc2)C1 29125789 GWQQXQQNOISZBI-OAHLLOKOSA-N 470.879 2.941 0 1 JFAF NC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2c1CCc1ccc(NC(=O)C3CCCCC3)cc1-2 34359214 NWRHDFNDODNDNO-UHFFFAOYSA-N 493.589 2.903 0 1 JFAF C[C@H](NC(=O)CN(c1ncnc2c1ncn2[C@@H]1CCCCO1)C1CC1)C(=O)OCc1ccccc1 45340131 CRGMVSTXFASMRB-UWJYYQICSA-N 478.553 2.742 0 1 JFAF CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1[C@@H](C)CC 82165521 DOVNHMCXSJOGPI-HARLFGEKSA-N 472.630 2.730 0 1 JFAF CNC(=S)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 82172345 PROIRSYSRRXNKA-RTBURBONSA-N 476.643 2.530 0 1 JFAF COC(=O)c1c(CN2CC[C@H](S(C)(=O)=O)C2)c(=O)c2ccc(F)cc2n1-c1ccccc1 95563717 QRCYLXLFEDYBSA-KRWDZBQOSA-N 458.511 2.535 0 1 JFAF COc1cccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@H](OC)[C@@H](C)CN[C@@H](C)CO3)c1 95687455 JDYCGMUVHSNMEY-QQMNAOGKSA-N 491.610 2.590 0 1 JFAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@H]1CN(C)CC1CC1 95856132 BMWRPMHXUFNAQO-BSRJHKFKSA-N 466.582 2.896 0 1 JFAF CN(C)C(=O)c1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)c2cnccn2)[C@H](CO)N3)c1 95877632 GIUIQLPEYPNMHT-IGKWTDBASA-N 457.534 2.835 0 1 JFAF O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccccc1F 95899608 NWQLSTIHVVEUBI-YPLHNQGHSA-N 498.551 2.892 0 1 JFAF CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4[C@H]5CC[C@H]4CNC5)cn3)nc2n1C1CCCC1 118599120 QUGUCRTXIGFAAB-PMACEKPBSA-N 488.596 2.963 0 1 JFAF O=C(Nc1ccc(C2=CCN(C(=O)[C@@H]3CCS(=O)(=O)C3)CC2)cn1)N1Cc2ccccc2C1 167085374 GLPDHNLRPGRNGO-OAQYLSRUSA-N 466.563 2.680 0 1 JFAF CN(C)S(=O)(=O)c1ccc(-c2nc3c(Br)ncc(Br)c3[nH]2)o1 586931820 LDNLRLTYKJJPBC-UHFFFAOYSA-N 450.112 2.993 0 1 JFAF COC(=O)[C@@H]1NS(=O)(=O)c2cc(Cl)sc2[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587529728 BLVRXIVWNSGSFA-PXNSSMCTSA-N 467.952 2.975 0 1 JFAF C[C@@H]1OCC2(CCN(c3nc4n[nH]c(-c5ccnc(NC6CCC6)c5Cl)c4c(=O)n3C)CC2)[C@@H]1N 1857551417 JMFFJZHRARAACU-ORAYPTAESA-N 499.019 2.669 0 1 JFAF CCc1cc(Cl)c(OC)c(N2CCN(C[C@H](O)CCNC(=O)c3ccc4c(c3)OCO4)CC2)c1 1857564690 IHGOJNWFGIOWTK-LJQANCHMSA-N 490.000 2.943 0 1 JFAF CC[C@H](O)[C@H](O)C[C@H](C)C=CC=C(C)[C@@H]1OC(=O)C[C@H](O)CC[C@](C)(O)[C@H](OC(C)=O)C=C[C@H]1C 2356430118 GRZVYAPVUQDTPG-PLHRKUJZSA-N 496.641 2.979 0 1 JFAF c1cc(CN2CCCC2)cc(-c2nnnn2[C@@H]2CO[C@H]3[C@H]2OC[C@H]3NCC2CCCCC2)c1 2356812206 BINNOGZXQCBITG-YCAMKHIRSA-N 452.603 2.813 0 1 JFAF COc1cccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@H](OC)[C@H](C)CN[C@@H](C)CO3)c1 95687458 JDYCGMUVHSNMEY-DGGJZMOXSA-N 491.610 2.590 0 3 JFAF CN(C)C[C@H](O)COc1ccc(NC2=C[C@](O)(Nc3cc(C(F)(F)F)ccc3F)N=CN2)cc1 34920519 NCMGCAICQSAQFF-HRAATJIYSA-N 483.466 2.789 0 1 JFAF in-vitro COc1cc2c(c(OC)c1)[C@H]1[C@H]3CCC[C@@H](C(=O)N1CC2)N3C(=O)C(=O)c1ccc(F)cc1 38210817 ROVSAJCLWMXFHU-XQBPLPMBSA-N 452.482 2.915 0 1 JFAF COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(C4(C5=NCCO5)CC4)cc2)CC3)cc1 40848311 FNINVVDHYNCCAY-UHFFFAOYSA-N 471.517 2.643 0 1 JFAF Cc1ccccc1-c1nc(C(=O)N[C@H](COCc2ccccc2)C(=O)N2CCCNCC2)co1 82074471 OYNPHJMCZRIIFH-HSZRJFAPSA-N 462.550 2.787 0 1 JFAF CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1C 82236832 KFMRXWKQHNTPTQ-JXFKEZNVSA-N 464.994 2.520 0 1 JFAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)c1ccncc1)CC31CN(Cc2cccnc2)C1 95662094 ZVIBJPWJLXBMDR-QHCPKHFHSA-N 469.545 2.910 0 1 JFAF C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)C3CC3)ccc2O[C@@H]1CN(C)Cc1ccncc1 95852336 TULYPDHKYFINOR-OSWQYVSFSA-N 480.609 2.711 0 1 JFAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccccc2)O1)NC1Cc2ccccc2C1 95885081 YCAZAMSGNKYGPD-FQUZAXHOSA-N 479.577 2.502 0 1 JFAF COC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Cc4cccs4)cc3C(=O)N2C)O1 95892695 VIAXYKVUXVILCJ-CVAIRZPRSA-N 458.536 2.873 0 1 JFAF COc1ccccc1-c1cn(CC[C@@H]2CC[C@@H](NC(=O)c3ccccc3F)[C@@H](CO)O2)nn1 95907631 ZFCRAKMHSLFHGS-LERMDLETSA-N 454.502 2.821 0 1 JFAF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O)C(C)(C)CCC1 106387174 MTGFYEHKPMOVNE-HPWZKGDCSA-N 476.566 2.953 0 1 JFAF CC(=O)c1ccc(CNC(=O)[C@@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)NCCCCN2CCCC2)C32CC2)o1 168403183 GVZYYQADPBHHBZ-IRMYBRCSSA-N 453.583 2.919 0 1 JFAF Cc1ccccc1-c1nc(CN2CCC(C(=O)N3CCN(CCN(C)C)CC3)CC2)c(C)o1 203708001 XAENSFXNYCCTGS-UHFFFAOYSA-N 453.631 2.876 0 1 JFAF Cc1ccc(-n2nc(N3CCN(C4CCCC4)CC3)cc2NC(=O)c2cnn3cccnc23)nc1 204781417 XIGQNLKGJPPIBH-UHFFFAOYSA-N 471.569 2.935 0 1 JFAF O=C(NC1CCCC1)[C@@H](Cc1ccccc1)C[C@H](O)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 219859748 QPIATQUUHCFUSO-RXVVDRJESA-N 475.567 2.542 0 1 JFAF Nc1ccc(-c2ccc(-c3ccccc3S(=O)(=O)N3CCS(=O)(=O)CC3)cc2F)cn1 224794422 OZUGMMSCUCSINQ-UHFFFAOYSA-N 461.540 2.556 0 1 JFAF COc1cc(COCc2cn(Cc3cc(C)cnc3N3CCOCC3)nn2)cc(OC)c1OC 299866928 WZJGUHDJBFXFDY-UHFFFAOYSA-N 469.542 2.609 0 1 JFAF CCc1cc(-c2noc(-c3ccc(CN(C)CC)s3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO 653849107 WLKJQMJSHFPGRC-SFHVURJKSA-N 488.610 2.636 0 1 JFAF COc1cc([C@@H]2O[C@H](c3cc(OC)c4c(c3)OCO4)[C@@H](CO)[C@@H]2COC(C)=O)cc(OC)c1O 2356603183 AVKIXIWVEUGLHO-YBERMKTASA-N 476.478 2.747 0 1 JFAF CC1=CC=CC=CC[C@H](C)NC(=O)C=CC=CC=CC[C@H](O)[C@H](O)[C@H](O)C[C@@H](O)C=CC=C1 2356671073 MYLIUIYRQGCHBT-WOKGGPCBSA-N 455.595 2.958 0 1 JFAF COc1cc(O)c(C(=O)OCC2=C[C@@H]3CC(C)(C)[C@H](O)[C@@H]3[C@]3(C)C[C@@H](O)[C@]23O)c(C)c1Cl 2356722300 CJNLXKYQKWFRHQ-AJXITBEXSA-N 466.958 2.985 0 1 JFAF COc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NC1CCCC1)c1ccco1 4388785 BUDRRCICFGAAEE-LJQANCHMSA-N 483.550 2.873 0 3 JFAF C[C@@H](C(=O)NC(C)(C)C)N(C(=O)C[S@](=O)CC(=O)Nc1ccc(F)cc1)C1CCCC1 12708660 NKCZFQYVTMJIIS-IWAYBZMOSA-N 453.580 2.587 0 3 JFAF COc1cc2c(c(O)c1OC)-c1c(cc3c(c1OC)OCO3)[C@H](OC(C)=O)[C@](C)(O)[C@@H](C)[C@H]2O 14614358 LJYDZWWDYOTVGF-BXKDELRVSA-N 476.478 2.852 0 1 JFAF biogenic Cc1oc2nc1C(=O)N[C@H](C)c1nc(cs1)C(=O)N[C@H](C)c1nc(cs1)C(=O)N[C@@H]2C 14721466 VSHFFGIAFGCZHA-IWSPIJDZSA-N 460.541 2.682 0 1 JFAF biogenic CC(C)c1nc(Nc2ncnn2C)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O 14978047 NZKSPBPEBDVMFK-PIIXRYACSA-N 470.505 2.878 0 1 JFAF CC(C)C[C@H](NC(=O)c1ccc(N(C)C)cc1)C(=O)N1CC[C@H]2[C@H]1C(=O)CN2C(=O)c1ccccc1 28135634 XVXGIBWJZKQFOS-LSQMVHIFSA-N 490.604 2.592 0 1 JFAF CC[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](N)Cc2ccccc2F)cc1)C(=O)O 28368799 CZTCFLOZMGJZDN-WTIAFYNJSA-N 485.556 2.635 0 1 JFAF CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)OCCc1ccccn1 82084406 UTRLGEKJKQTAKA-QGZVFWFLSA-N 474.564 2.509 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(C(=O)c2ccccn2)C[C@H]1C 95687338 XKEPQCSPPKHKDG-SAHWJRBASA-N 468.554 2.686 0 1 JFAF CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3C)ccc2OC[C@@H](C)NC[C@@H]1C 95689369 ZDHXOKWVDFHFNO-SVMVAKDDSA-N 475.611 2.889 0 1 JFAF CNC[C@@H]1Oc2ccc(NC(=O)Nc3ccc(F)cc3)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C 95772709 XWWJNUKJYPTBSW-VVBPWWLESA-N 458.534 2.838 0 1 JFAF CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)CC1CC1)O2 95826013 UCKREMIJSDYNRS-PNCHPQGNSA-N 460.619 2.707 0 1 JFAF COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1cccnc1)C[C@@H](C)[C@H](OC)CN(C)C2=O 95865259 MONOFYZVTFTEBW-KHCICDEESA-N 484.597 2.673 0 1 JFAF CCn1ncc2c(N3C[C@H]4CC[C@H](C3)O4)nc(-c3ccc(NC(=O)NCCN(C)C)cc3)nc21 101300431 UCGFKGIOOUVIOP-RTBURBONSA-N 464.574 2.564 0 1 JFAF O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@@](O)(c3nccs3)CC2)C1 101588072 JLFWTJWOIYEEIK-UEDWGHLCSA-N 482.528 2.523 0 1 JFAF O=C1C(=O)N(CN2CCOCC2)[C@H](c2ccc(Br)cc2)[C@@H]1C(=O)c1ccccc1 105923625 MGUCWTPCCYOFBH-RTBURBONSA-N 457.324 2.690 0 1 JFAF COc1cc([C@@H]2Oc3cc4c(c(O)c3C[C@H]2O)C[C@H](O)[C@@H](c2ccc(O)cc2)O4)cc(OC)c1O 198413753 ZKYFKCRMBDFXAW-NZAFDRAPSA-N 482.485 2.895 0 1 JFAF CCOCc1c(-c2cc3cc(C)cc(OC)c3s2)c2c(N)ncnn2c1C(=O)NCCO 220097112 YEUQGBIVRQMUQR-UHFFFAOYSA-N 455.540 2.769 0 1 JFAF CC1(C)O[C@@H]2CC(=O)O[C@]2(C)[C@H]1CC(=O)C[C@@H]1C(=O)CC[C@]23C[C@]12[C@H](O)O[C@H]3c1ccoc1 238779128 SZLKXWOEIDYRFG-AWPCBAMGSA-N 458.507 2.873 0 1 JFAF NS(=O)(=O)c1cccc2nc([C@@H]3C[C@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)[nH]c12 586961945 UKYRVYBDVYCTFQ-OLMNPRSZSA-N 460.581 2.905 0 1 JFAF O=C1CCCC[C@@H]2[C@H](CCN2Cc2ccnc(N3CCOCC3)n2)N1Cc1ccccc1F 618016996 QQNVIPHUHXIGFM-PKTZIBPZSA-N 453.562 2.998 0 1 JFAF C=CC(=O)N[C@@H]1CCN(c2ncnc3cnc(Nc4ccc(OCCN(C)C)cc4OC)cc23)C1 1857747904 RPKLREPVIWKLOZ-QGZVFWFLSA-N 477.569 2.598 0 1 JFAF CC1=CC=CC=CC[C@H](C)NC(=O)C=CC=CC=CC[C@H](O)[C@H](O)[C@@H](O)C[C@@H](O)C=CC=C1 2356671071 MYLIUIYRQGCHBT-CPHHOOCTSA-N 455.595 2.958 0 1 JFAF C[C@H](C(=O)N1CCSCC1)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)CN(C)C)nc3[C@H](C)[C@@H]2[C@@H]1O 2356829219 IWCVBAGEQJKIQY-MJUOAMQBSA-N 494.727 2.908 0 1 JFAF CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccccc1 13151049 RMOPNGDKJVTMSJ-GOSISDBHSA-N 451.614 2.749 0 3 JFAF OC[C@@H](O)[C@@H](O)[C@@H](O)c1nn(-c2ccc(Cl)cc2)c2nc3cc(Cl)c(Cl)cc3nc12 1622944 AVORHLCCZHJPOW-OLMNPRSZSA-N 469.712 2.676 0 1 JFAF COC(=O)[C@@]12CC3=CC[C@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]4[C@@H]3Cc3ccccc3[C@@H]1CNC2=O 13815279 CBGOQGMNZODPOT-YMEVAXIUSA-N 470.525 2.758 0 1 JFAF Cc1nc2ccc(S(=O)(=O)N(C)CC(=O)N3CCN(C4CCCCC4)CC3)cc2s1 20414626 BJYFTBIQPQGHDL-UHFFFAOYSA-N 450.630 2.702 0 1 JFAF CCCCNC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)Cc1cc(OC)ccc1C)C(C)C 36144412 KBSJWAVDWKXGHA-PPJWLVRDSA-N 491.673 2.885 0 1 JFAF CN(CCOc1ccc(NS(C)(=O)=O)cc1Cl)CCc1ccc(NS(C)(=O)=O)cc1 40801783 KHRMIXLPFXRMHD-UHFFFAOYSA-N 476.020 2.636 0 1 JFAF OC[C@H]1O[C@H](n2c(Cl)c(I)c3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O 49021143 OZNVNUAXZMUVAK-VUXODMRMSA-N 478.497 2.818 0 1 JFAF COc1ccc([C@]2(NC(=O)CN3CCN(C)CC3)C(=O)Nc3cc(Cl)c(Cl)cc32)cc1 95557169 SMYCJCXAHOQUNI-JOCHJYFZSA-N 463.365 2.561 0 1 JFAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccccc3F)cnc2O[C@@H]1CN(C)C(=O)C1CC1 95701958 HXCJYPNXRWMJPJ-PONJGIIJSA-N 455.530 2.976 0 1 JFAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)c1ccc3c(c1)OCO3)O2 95703607 ZYIHGPSRKRIAIN-PISLMGIASA-N 481.549 2.836 0 1 JFAF O=C1CN(S(=O)(=O)c2cccc(F)c2)C[C@H]2[C@@H](c3ccc(-c4ccccc4)cc3)[C@@H](CO)N12 95866057 OPZJBIWUKPAMNG-JBRSBNLGSA-N 466.534 2.853 0 1 JFAF CN(C)C(=O)c1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)c2cnccn2)[C@@H](CO)N3)c1 95877634 GIUIQLPEYPNMHT-CTUHWIOQSA-N 457.534 2.835 0 1 JFAF CCCNC(=O)C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1 95900927 XRZWMSINEDMJNA-LQOJQYNMSA-N 478.542 2.537 0 1 JFAF CCOCC[C@@]1(Oc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)C(=O)NC(=O)[C@H](N)C1=O 101035085 XVVZROOOIUBICS-UTKZUKDTSA-N 466.412 2.595 0 1 JFAF CCc1nc(-c2ccc([C@H]3CN(c4nc(-c5ccncc5F)cc(=O)n4C)CCN3)cc2)no1 113090653 OFUPYWVQKOGGLE-HXUWFJFHSA-N 461.501 2.745 0 1 JFAF NCc1ccc2c(c1)C1(CCN(C(=O)c3cccc(-c4cccc5c4COB5O)c3)CC1)CO2 206969798 WWWRZGBLLWFAEK-UHFFFAOYSA-N 454.335 2.596 0 1 JFAF Cc1cc(-c2cn(CCN3CCCC3)c(C3CCN(c4ncnc(N)c4C(N)=O)CC3)n2)ccc1F 219734244 BBBBDEZZSLFOAB-UHFFFAOYSA-N 492.603 2.949 0 1 JFAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(N4CC[C@@](C)(O)C4)c3Cl)C2)cc1 261183466 WPYSUHWNKQXXCZ-FCORRRHLSA-N 459.978 2.946 0 1 JFAF CC(=O)[C@]1(O)CC[C@]2(O)[C@]3(O)CC=C4C[C@H](O)CC[C@@H]4[C@@H]3C[C@H](OC(=O)/C=C(\C)C(C)C)[C@]12C 263636637 HEZLCMUCJHAPTI-UFIDRJCDSA-N 476.610 2.594 0 1 JFAF COc1cc(Br)c([C@H](N)c2nc3ccc(S(=O)(=O)N(C)C)cc3[nH]2)cc1OC 586975265 LFUHJSWZIOXWLT-KRWDZBQOSA-N 469.361 2.641 0 1 JFAF O=S(=O)(c1cc(Br)cc(-c2nc3c(Cl)ncnc3[nH]2)c1F)N1CCOCC1 587136554 GQAQJXGUCRRPNZ-UHFFFAOYSA-N 476.715 2.596 0 1 JFAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ncc(C(F)(F)F)cn2)C[C@@H]1c1ccc(F)s1 1772645404 AJCPJIWACCYMTI-CQSZACIVSA-N 492.520 2.911 0 1 JFAF CN1CCN(c2nc(NCc3nc4ccc(F)c(F)c4[nH]3)c3ncn(-c4ccncc4)c3n2)CC1 1857643353 FKIBBDRNAPMRPZ-UHFFFAOYSA-N 476.495 2.729 0 1 JFAF COC[C@@H]1CCCN1C[C@H]1CN2CC[C@H]1C[C@H]2CNC(=S)Nc1ccc(-n2cccn2)cc1 2356403809 VJZBZACZNQUEJW-TZYAJKAJSA-N 468.671 2.980 0 1 JFAF COc1ccc(-c2cc(C[C@@H]3CC[C@@H](O)[C@H](CNS(=O)(=O)c4ccccc4)O3)no2)cc1 2356553062 MHPSHJATLDGSFV-WPYKKVEZSA-N 458.536 2.780 0 1 JFAF CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(C(F)(F)F)cc1)N[C@]21CCCN(Cc2cccn2C)C1=O 61921186 CDSBULBPNUEGSO-DBYOASNMSA-N 488.510 2.871 0 3 JFAF Cc1noc(C)c1NC(=O)N1C[C@H](O)COC[C@H]2O[C@@H](CC(=O)NCC3CCCCC3)CC[C@@H]21 95884787 ZRMRXWRKIVBTIW-JSXRDJHFSA-N 478.590 2.519 0 3 JFAF CCn1cnc2c(Nc3ccc([P@](=O)(O)CP(=O)(O)O)cc3)nc(C3CCC(N)CC3)nc21 3916253 FGMSUCIOAMNCKF-UHFFFAOYSA-N 494.429 2.606 0 1 JFAF in-vitro Cc1nn(C)c(Cl)c1S(=O)(=O)N[C@H]1CCN2C(=O)N(c3ccc(C(C)C)cc3)C(=O)[C@@H]2C1 5396131 OIPULOGNIWVXDZ-RDJZCZTQSA-N 479.990 2.783 0 1 JFAF biogenic COc1ccc2c(c1)CCN1C(=O)[C@H]3CCC[C@@H]([C@H]21)N3S(=O)(=O)Nc1ccc(Cl)nc1 13681468 KSWUGODYBAZZFD-NSHGMRRFSA-N 462.959 2.763 0 1 JFAF O=c1[nH]c2cc3cc(OCCCS(=O)(=O)C4CCN(C[C@H]5CCCCO5)CC4)ccc3nc2[nH]1 13833425 FDLYIVCZNXRXPA-LJQANCHMSA-N 488.610 2.622 0 1 JFAF NS(=O)(=O)c1nc2ccc(OCCOC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2s1 13835323 GCVNOSTYUVURLK-UHFFFAOYSA-N 468.381 2.875 0 1 JFAF CC(C)C[C@H](N[C@@H](Cc1ccccc1)N[P@](=O)(O)CNC(=O)Cc1ccccc1)C(=O)O 28228832 ASZIDOPCXPYZCI-LEWJYISDSA-N 461.499 2.736 0 1 JFAF CCOC(=O)[C@H](C)Oc1cccc2c(=O)n(CC(=O)N(C)c3ccc4c(c3)OCCO4)ccc12 29050515 HUZYVQFEUIVNOA-INIZCTEOSA-N 466.490 2.766 0 1 JFAF CCOC(=O)c1nc(-c2ccc(Cl)cc2)[nH]c1NC(=S)NCCCN1CCOCC1 45167842 HIYTZHNYEFEGPQ-UHFFFAOYSA-N 451.980 2.916 0 1 JFAF COc1ccc2c(c1)c(CC(=O)OCCS(=O)(=O)NO)c(C)n2C(=O)c1ccc(Cl)cc1 66123583 UKDXYXGHWOJKOC-UHFFFAOYSA-N 480.926 2.695 0 1 JFAF CCCCO[C@H]1C[C@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)c2cc(OC)ccc2OC)C1 82197987 CNJRKAMWBDQZLR-BVPXEZJJSA-N 450.576 2.627 0 1 JFAF COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@H](C)[C@H](O)c3ccccc3)N(C(=O)c3cnccn3)C2)c1 82213835 ZHDRNHANZCTUPJ-MFLYFGCISA-N 490.560 2.523 0 1 JFAF C/C=C(\C)C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NC[C@H](O)c1ccccc1 82213951 DPXGAMOVUBVLSR-AHAVMYCFSA-N 452.551 2.997 0 1 JFAF O=C(NC1CCCC1)[C@H]1[C@H]2c3ccc(-c4ccc(F)cc4)c(=O)n3C[C@@H]([C@@H]1CO)N2Cc1cocn1 95880376 JMGDPPBJLXORGF-VLYJIQRVSA-N 492.551 2.865 0 1 JFAF O=C(Nc1ccc(Cl)cc1)N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccccc2F)O[C@H]1CO 95907008 VWQJRNCSKVFBAN-WDSOQIARSA-N 485.965 2.878 0 1 JFAF COC(=O)[C@@]1(C)[C@@H](OC(C)=O)CC[C@]2(C)[C@H]3CC/C(=C\C(=O)N(C)CCO)[C@H](C)[C@@H]3C(=O)C[C@H]21 103226635 DCLNZEMQIWSNFR-XSPXTRFCSA-N 477.598 2.526 0 1 JFAF CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4C[C@H]5C[C@]5(N)C4)cn3)nc2n1C1CCCC1 118584956 MUAJELARGSOWPS-NSYGIPOTSA-N 474.569 2.560 0 1 JFAF CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc([C@H](O)CN3CCOCC3)c(CO)c2)cc1 142179725 XMKGOIRZEGDLQX-RUZDIDTESA-N 476.639 2.958 0 1 JFAF COC(=O)Cn1c(=O)nc(Nc2ccc(OC(C)C)c(F)c2)n(Cc2ccc(Cl)cc2)c1=O 145563004 FLNMUXWIGQAANO-UHFFFAOYSA-N 476.892 2.950 0 1 JFAF O=C(NC1CCCCC1)[C@H]1N(c2cccnc2)C(=O)[C@H]2[C@@H](C(=O)Nc3ccccc3F)[C@@H]3C=C[C@]21O3 169336697 QPDUKYBTNFQFEO-RPBGRYAGSA-N 490.535 2.963 0 1 JFAF COCCN1CCN([C@H](CN2CCC(NC(=O)c3ccccc3)CC2)c2ccccc2)CC1 198336614 WLYMLLVUNOUSCF-AREMUKBSSA-N 450.627 2.886 0 1 JFAF O=C(c1ccc2nc(-c3ccnc(Cl)c3Br)[nH]c2c1)N1CCN(CCO)CC1 586979062 FTEXGIYYTOFSHA-UHFFFAOYSA-N 464.751 2.791 0 1 JFAF CCOC(=O)C[C@]1(COCCN2C(=O)c3ccccc3C2=O)CC(=O)c2cc(C)cc(N)c2O1 587389671 CDUHLAQVBSYPHQ-VWLOTQADSA-N 466.490 2.547 0 1 JFAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccc(F)cn2)C[C@H]1c1ccc(F)cc1F 1772599089 LTVBAVDWFBAJPV-IBGZPJMESA-N 453.486 2.714 0 1 JFAF CCc1cccc(N2CCN(C[C@@H](O)CCNC(=O)c3ccc4c(c3)OCO4)CC2)c1Cl 1857579491 CAQIBAFXOSLMJP-IBGZPJMESA-N 459.974 2.934 0 1 JFAF COc1ccc(/C=C/c2nc3ccccc3n(CC(=O)NS(=O)(=O)C(F)(F)F)c2=O)cc1OC 1857610870 KBFZTJWWUCPLBD-VQHVLOKHSA-N 497.451 2.550 0 1 JFAF NC(=O)C1CCN([C]2C=C(c3noc([C@@H]4CCCN4Cc4ccc(F)c(F)c4)n3)C=CN2)CC1 2356676202 PHHRQIRQRFCLKN-FQEVSTJZSA-N 469.516 2.872 0 1 JFAF CC(C)[C@@H](N)C(=O)N1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(F)cc2)CC1 15970854 YEFLMEVHJRVSBK-XZOQPEGZSA-N 468.573 2.714 0 1 JFAF biogenic NS(=O)(=O)Nc1ccc(NC(=O)/C=C2\C[C@@H](C(=O)O)Nc3cc(Cl)cc(Cl)c32)cc1 40488792 RYCKGFRABRDMFC-PPYMECGQSA-N 471.322 2.900 0 1 JFAF O=C(N[C@H]1CC(=O)N(CCCCN2CCN(c3cccc(Cl)c3)CC2)C1=O)c1ccccc1 40916614 YNRMIAUCXUAVPQ-QFIPXVFZSA-N 468.985 2.800 0 1 JFAF COc1ccc(Nc2ncc(Cl)c(Nc3cccnc3C(N)=O)n2)cc1N1CCN(C)CC1 45193895 XRVMVMRUPSSQCZ-UHFFFAOYSA-N 468.949 2.872 0 1 JFAF COc1cc2nc(N3CCC(N4CCCC4)CC3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC 45498554 LZVUOUMRNBMWLB-LJQANCHMSA-N 468.602 2.792 0 1 JFAF CC(=O)c1cc(C(=O)NOCCCO)c(Nc2ccc(I)cc2F)n1C 53295103 ACMFHCYKNJMZTC-UHFFFAOYSA-N 475.258 2.759 0 1 JFAF COc1ccc(CNc2nc(N3CC[C@@H](NC(C)=O)C3)nc3cc(OC)c(OC)cc23)cc1OC 82126873 NTFBXEXSYDZETQ-QGZVFWFLSA-N 481.553 2.991 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C(=O)c2ccncc2)C[C@@H]1C 95687983 ZQSANXPNBAJQDP-YGKZAACZSA-N 468.554 2.686 0 1 JFAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NC3CCC3)O[C@H]1CO2 95889201 NUNTXCOFTURKMO-LMNJBCLMSA-N 458.559 2.658 0 1 JFAF COc1cc(Cl)c(F)cc1C[C@H]1CNC(=O)CN(S(=O)(=O)c2ccc(Cl)cc2)C1=O 115439431 JSBAACLANQVSIQ-LBPRGKRZSA-N 475.325 2.647 0 1 JFAF CC[C@@H](NS(=O)(=O)c1ccc(Cn2ccc(=O)[nH]c2=O)cc1)c1ccc(F)c(OCC2CC2)c1 116099269 HARBOACBOCWWLH-OAQYLSRUSA-N 487.553 2.942 0 1 JFAF CS(=O)(=O)CC(=O)N(CCN1[C@H]2CC[C@@H]1C[C@H](c1cccc(C(N)=O)c1)C2)CC1CCCC1 117295010 RXGSCIKKMWVIQX-NUNAXRQHSA-N 475.655 2.559 0 1 JFAF Cc1nc2c(OCc3ccccc3)cccn2c1[C@@H](C)SCCNC1=N[S@](=O)N=C1N 253708578 VLAJGUZWFMKSST-LHEBDHONSA-N 456.597 2.954 0 1 JFAF CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3c(O)nc(O)nc3[nH]2)cc1 586948794 LKEVSRLVTVJICC-UHFFFAOYSA-N 487.494 2.648 0 1 JFAF CCOC(=O)c1nnn(C[C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C(=O)OCC 587761718 VCHPUNAGCWFDOY-YBTHPKLGSA-N 483.338 2.983 0 1 JFAF Cc1c(O)ccc2c1[C@@](CC(=O)c1ccc3c(c1)NC(=O)CO3)(C(F)(F)F)N[C@H](C(=O)O)C2 963528929 VHZVVHKEQMWZEC-QKKBWIMNSA-N 464.396 2.661 0 1 JFAF C[C@H](O)CCn1cc(C(=O)NCc2ccc(F)cc2)c(=O)c2cc(F)c(N3CCOCC3)cc21 1857636550 GORIKJWJXHPGRU-INIZCTEOSA-N 471.504 2.817 0 1 JFAF N=c1cc(C(F)(F)F)c(-c2cc(N3[C@H]4CC[C@H]3COC4)nc(N3[C@H]4CC[C@H]3COC4)n2)c[nH]1 1857773771 RAYMGVVLSZCHID-AJNGGQMLSA-N 462.476 2.705 0 1 JFAF CC(=O)N[C@H](CS[C@@H](C=CC=CC=CCC=CCCC(=O)O)[C@@H](O)CCCC(=O)O)C(=O)O 2356509473 QGAYARJCHQVTKP-AABGKKOBSA-N 483.583 2.773 0 1 JFAF COc1ccc(-c2nc3cnc(N4CCN(C)CC4)nc3n(-c3ccc(OC)cc3)c2=O)cc1 4239143 MWORENZCEPQGMT-UHFFFAOYSA-N 458.522 2.612 0 1 JFAF CS(=O)(=O)NCCn1ccc2cc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)ccc21 13441684 AARUTYYLKCCTJR-UHFFFAOYSA-N 496.589 2.952 0 1 JFAF COc1cccc(NC(=O)[C@@H](CCSC)NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c1 16042718 YNIABORVCYMMOY-FUHIMQAGSA-N 470.595 2.746 0 1 JFAF biogenic Cc1nc2ccccc2n1CCc1nc2c3ccccc3nc(NCCN3CCOCC3)n2n1 20131783 TTZZCZJMRSPQPB-UHFFFAOYSA-N 456.554 2.922 0 1 JFAF CN(CCc1ccccc1)c1nc(N2CCNCC2)nc(N2CCN(c3ccc(Cl)cc3)CC2)n1 28003941 KYYWHCYYIAQCJF-UHFFFAOYSA-N 493.059 2.940 0 1 JFAF CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)c4ccc(F)cc4)nn3)nc2n(CCC)c1=O 28567807 WRVQXXQRJQOPGG-UHFFFAOYSA-N 466.473 2.564 0 1 JFAF CS(=O)(=O)c1c(CCc2ccccc2)c2cc(OCC(=O)NCC3CC3)ccc2[nH]c1=O 64559631 KTHZNTXIIWQWBY-UHFFFAOYSA-N 454.548 2.622 0 1 JFAF Cc1cccc2c1NC(=O)[C@@H](CC(C)C)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)C2=O 82235933 JOAWXBIUEUGYHU-QQKQFIJSSA-N 496.652 2.977 0 1 JFAF Cc1nc([C@H](NC(=O)C(=O)Nc2ccc(Cl)c(F)c2)[C@H]2CCCCN2)sc1CCO 84756724 YLIJIVCMBQZRSO-NVXWUHKLSA-N 454.955 2.717 0 1 JFAF O=C(NCC[C@@H]1CC[C@H](NC(=O)c2cccnc2)[C@H](CO)O1)Nc1ccc(C(F)(F)F)cc1 95661018 JHFKDWZHMFMOKL-FHWLQOOXSA-N 466.460 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O=C1N(c2ccccc2)c2ncn(CN3CCOCC3)c(=O)c2[C@@H]2[C@H](N3CCCC3)CCCCN12 103201345 KOIBRVPZKNNLEA-GGAORHGYSA-N 478.597 2.796 0 1 JFAF COC(=O)[C@H]1CCCN1C(=O)C(=O)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12 103271249 LKPDYIDWRMNYMP-HXUWFJFHSA-N 454.504 2.533 0 1 JFAF Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C(=O)NC(CO)CO)s2)c1 141033648 ZJZGEASQSYBUNM-UHFFFAOYSA-N 453.446 2.754 0 1 JFAF CN(C[C@H]1CCOC1)c1ncc(-c2ccnc(Nc3ccc(CN4CCOCC4)nc3)n2)cc1C#N 223231664 GXYJFNJQTSRCTJ-LJQANCHMSA-N 486.580 2.854 0 1 JFAF CO[C@H]1[C@@H](C)[C@H](CC(=O)O)O[C@@](O)([C@H](C)C[C@H](C)[C@H](O)[C@@](C)(O)[C@H](O)[C@@H](C)C=C(C)C)C1(C)C 238770419 DFPUXGNEYCMPSV-YDSNTKGNSA-N 488.662 2.963 0 1 JFAF CC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3ccc4ccnc(NC5COC5)c4c3)CC1)C2 261169808 SRVCROCNLPGHTR-UHFFFAOYSA-N 488.592 2.958 0 1 JFAF C[C@]1(C(=O)N(CC(=O)O)Cc2ccc(Cl)cc2)CCN1C(=O)Cn1cnc2ccccc21 299822616 DAKNKXBCXSIKLC-HSZRJFAPSA-N 454.914 2.794 0 1 JFAF C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1[C@@H](C)CC 299876187 FFLUUXLRVNZUEJ-WTOYTKOKSA-N 491.032 2.932 0 1 JFAF O=C1c2ccccc2CN1CC(=O)N1C[C@@H]2C[C@H]1CN2Cc1ccc(I)cc1 473086926 DHTMQECZNAUIER-OALUTQOASA-N 487.341 2.732 0 1 JFAF CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3cc4c(cc3[nH]2)OCCO4)C(C)C)cc1 586938818 RKHYYMBOMOTVTH-NRFANRHFSA-N 458.540 2.646 0 1 JFAF Cn1ccnc1SCC1=C[C@@]2(C(=O)CO1)c1scnc1C[C@H](C(=O)O)N2C(=O)OC(C)(C)C 963139915 ILSUUDDDEQAEBG-SPLOXXLWSA-N 492.579 2.594 0 1 JFAF Cc1ccc([C@]2(C[C@@H](C)CC(=O)O)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1C 963215578 BHDQBFXFTCBPSV-IXTHIEJOSA-N 450.539 2.529 0 1 JFAF CCOC(=O)[C@]12CCCC=C1N(Cc1ccco1)C(=O)[C@H](CC(=O)NCCCN1CCCC1=O)C2 169302653 IKZLSFFEDUXZNN-BCHFMIIMSA-N 485.581 2.764 0 3 JFAF COCCCN1C(=O)[C@H](CC(=O)NCCc2ccccc2OC)[C@]2(C(=O)OC)CCCCC=C12 203464267 MKJCRPNAELBWBD-RXFWQSSRSA-N 472.582 2.856 0 3 JFAF Nc1c(I)cc(C(=O)OCCCc2c[nH]cn2)cc1I 13747350 UNHCHXIPAZYWRZ-UHFFFAOYSA-N 497.074 2.991 0 1 JFAF O=S(=O)(CCNCCCO)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1 16052683 AMFGILNPFBVREA-UHFFFAOYSA-N 488.614 2.801 0 1 JFAF in-vivo C/C(=C\CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)[C@@H](O)[C@]4(C)[C@@H]3CC[C@]12C 28644697 RQKPNNORGBQNHF-DZGFVKLSSA-N 462.627 2.659 0 1 JFAF COc1ccccc1N1CCN(CCCCNC(=O)[C@@H]2CCC(=O)N2C(=O)C2CCCCC2)CC1 36248179 HOPXAELUCJTOFM-QHCPKHFHSA-N 484.641 2.812 0 1 JFAF in-vitro Nc1nc2c(cnn2CCN2CCc3ncc(Br)cc3C2)c2nc(-c3ccco3)nn12 40896261 YHFOKFNTOSKBLQ-UHFFFAOYSA-N 480.330 2.532 0 1 JFAF O=C(CN1CCC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O)N1CCCCC1 73161044 AYISCDCLBMTCLP-FQEVSTJZSA-N 463.987 2.775 0 1 JFAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccccc2)O1)NC1Cc2ccccc2C1 95885083 YCAZAMSGNKYGPD-RCTAOEEJSA-N 479.577 2.502 0 1 JFAF Cc1ccccc1S(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)O)O[C@H]1CO2 95893230 RXPZKEATMSRBBD-HQRMLTQVSA-N 474.535 2.651 0 1 JFAF CC(=O)N1CC[C@@H](Nc2ncc(C(=O)N[C@H]3[C@H]4CC5C[C@@H]3C[C@](O)(C5)C4)c(C3CCCC3)n2)C1 101585396 HMDLNYGUBJHNCX-AYEUOVKLSA-N 467.614 2.836 0 1 JFAF CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCN(CCCO)CC4)cn3)nc2n1C1CCCC1 113527242 BJQDPHYTYXMTQG-UHFFFAOYSA-N 492.628 2.891 0 1 JFAF COc1cnc(-c2ccc(NC(=O)Nc3ccc(N4CCOCC4)nc3)cc2)nc1N1CCOCC1 118175790 KZVXTRRZFDJURI-UHFFFAOYSA-N 491.552 2.864 0 1 JFAF CN(C)C(=O)c1cc2cnc(Nc3ccc(N4C[C@@H]5CNC[C@@H]5C4=O)cn3)nc2n1C1CCCC1 118591817 PUNCJUFFXSLLLA-LPHOPBHVSA-N 474.569 2.569 0 1 JFAF CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@H](C)N(C)C(=O)CN3S(C)(=O)=O 143681343 SACSPYSBNKVOBE-LBPRGKRZSA-N 459.499 2.898 0 1 JFAF NC(=O)n1cc(NC(=O)N2C[C@@H](N)C[C@H]2C(=O)NCc2ccc(F)c(Cl)c2)c2ccccc21 143960457 BDAGWQUOIHXQRT-DJJJIMSYSA-N 472.908 2.611 0 1 JFAF Cn1cc(-c2cc(OCC(=O)N3CC(CO)C3)cc3c2-c2ccccc2[C@@]3(O)C(F)(F)F)cn1 144849967 XTCFYLMJVKMCKF-QHCPKHFHSA-N 473.451 2.695 0 1 JFAF CC[C@]1(C)O[C@]2(OC[C@@H]([C@@H]3OC(=O)C(O)=C3O)O2)C(OC(C)C)=C1c1ccc(S(C)(=O)=O)cc1 169292488 MBTGYDZRJVXFEL-DBQYASPZSA-N 496.534 2.747 0 1 JFAF COc1cccc(N2CCN(C(=O)[C@@H]3[C@@H]4C=C[C@@]5(CN(Cc6ccccc6Cl)C(=O)[C@@H]35)O4)CC2)c1 169364073 BYZCBTXPYHQRRF-VNAWGFGGSA-N 493.991 2.979 0 1 JFAF CNC(=O)Cn1ccc2cnc(-c3cccc(OC[C@H](O)CN4CCc5ccccc5C4)c3)nc21 220904773 OKRRASXRFHWGDQ-HSZRJFAPSA-N 471.561 2.642 0 1 JFAF COc1cc(C(=O)O[C@@H]2CCN3C[C@H]4C[C@H](CN5C(=O)CCC[C@H]45)[C@@H]3C2)cc(OC)c1OC 238774235 SVGLIODYIUJISG-WAPOTWQKSA-N 458.555 2.733 0 1 JFAF COc1ccc(Cc2nc3cc(Cl)nc(Cl)c3[nH]2)cc1S(=O)(=O)N1CCOCC1 586957189 QYFGSPQFMZOBQC-UHFFFAOYSA-N 457.339 2.885 0 1 JFAF CCCn1cnc2c1c(=O)n(CCCC[C@@]1(C)CC(=O)c3cc(C)cc(N)c3O1)c(=O)n2C 587392579 ZTJGHSNDOZJLDW-DEOSSOPVSA-N 453.543 2.792 0 1 JFAF CC1CCN(C(=O)[C@H](CCn2ccnc2)NS(=O)(=O)c2cc(Cl)c(N)c(Cl)c2)CC1 1772636149 TXCJGZQGRIXSLW-KRWDZBQOSA-N 474.414 2.768 0 1 JFAF NS(=O)(=O)c1ccc(-c2cnn3cc(-c4ccc(N5CCNCC5)nc4)cnc23)c2ccccc12 1857766322 XFJVPVBSVAEFDT-UHFFFAOYSA-N 485.573 2.669 0 1 JFAF COc1ccccc1N1CCN(CCCn2nc(-c3ccccc3)c(C(C)=O)c(N)c2=O)CC1 13558468 KCQFNYYRJQMOKV-UHFFFAOYSA-N 461.566 2.916 0 1 JFAF O=C1Nc2ccc(-c3ccc4c(c3)OCO4)cc2C(=O)N2C[C@H](NS(=O)(=O)c3cccs3)C[C@@H]12 25173531 YNBJCIWOBKZCFP-QAPCUYQASA-N 497.554 2.658 0 1 JFAF biogenic CCOC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)N 27862607 XADPPDMHSMASPD-XZOQPEGZSA-N 478.593 2.613 0 1 JFAF COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cncc2Cl)C(=O)O)cc1 29127979 VVRIPMSPBSGFPZ-HNNXBMFYSA-N 477.304 2.583 0 1 JFAF C[C@@H]1CN(CCc2cccnc2)CCN1S(=O)(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1 40423444 CHXVGBDXNRZKOE-UZLBHIALSA-N 457.518 2.789 0 1 JFAF O=C(c1cccnc1)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4cccc(O)c4)nc32)CC1 45300226 KBDGNZKHGIJJRT-UHFFFAOYSA-N 485.548 2.908 0 1 JFAF Cc1ccccc1-c1nc2ccc(OCCCN3CCOCC3)cc2c(=O)n1CC(=O)NCC1CC1 66101482 MHXHTRGJBGDKFZ-UHFFFAOYSA-N 490.604 2.999 0 1 JFAF CN(C)C(=O)c1cccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)C5CCCC5)CC(=O)N4[C@H]3CO)cc2)c1 95793561 YXKCEKLFVCHYRF-RMTZWNOUSA-N 475.589 2.743 0 1 JFAF O=C1CN(S(=O)(=O)c2cccc(F)c2)C[C@H]2[C@H](c3ccc(-c4ccc(F)cc4)cc3)[C@H](CO)N12 95795676 WCRCLFIZFUXAOZ-LSQMVHIFSA-N 484.524 2.992 0 1 JFAF COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)[C@H]1c1cccc(NC(=O)NCCCN2CCNCC2)c1 100043109 UMJBOBXRNQKAKQ-IAMBOQNYSA-N 485.585 2.525 0 1 JFAF CC(C)(C)CCN1C(=O)C(C2=NS(=O)(=O)c3c(OCC(N)=O)cccc32)=C(O)[C@@H]1C(C)(C)C 100425067 HLLJQCIURKSLDU-HXUWFJFHSA-N 477.583 2.547 0 1 JFAF CC1=C(CCO[P@@](=O)(O)OP(=O)(O)O)S/C(=C(\C)O)N1Cc1cnc(C)nc1N 103557856 ZZLCKFKIIVXBQU-NTEUORMPSA-N 468.365 2.511 0 1 JFAF in-vitro OC[C@H]1O[C@H](c2ccc(Cl)c(Cc3ccc(OC4C[C@H]5C[C@@H]5C4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O 147704060 WDBIPGHUEJEKTC-NWKFWMDCSA-N 460.954 2.623 0 1 JFAF COc1ccc2nccc(NC(=O)C3(OC)CCN(C[C@@H](O)c4ccc5c(c4)OCCO5)CC3)c2n1 202969390 PCRJQMGQHKLMDZ-HXUWFJFHSA-N 494.548 2.563 0 1 JFAF CC1(O)CN(Cc2ccc(Nc3nccc(-c4cnc(N5CC[C@H](F)C5)c(C#N)c4)n3)cn2)C1 221164704 VYNCQWJHIOUGAX-SFHVURJKSA-N 460.517 2.664 0 1 JFAF CCC(CC)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)N[C@H](C(=O)O)[C@@H](C)O 261120503 JKNBTSMKSSJRDC-XIKOKIGWSA-N 493.557 2.690 0 1 JFAF CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3ccc([C@@H](N)N=O)cc3[nH]2)C(C)C)cc1 586933349 PTSUMBXUQBBMGV-PMACEKPBSA-N 458.544 2.598 0 1 JFAF N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2cncc(Cl)c2[nH]1 587040730 PBXQPWCZLLCYMN-FJXLLPKBSA-N 480.038 2.623 0 1 JFAF O=C(O)c1cc(C(F)(F)F)ccc1-c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 587109352 MRPGEOAVDJHREJ-UHFFFAOYSA-N 455.414 2.968 0 1 JFAF CCOC(=O)[C@@H]1C[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)[C@H](C(=O)OCC)CC1=O 587599548 XUYXVLQJDHJQRG-HEQWUDFDSA-N 468.458 2.814 0 1 JFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cccc(S(=O)(=O)NCC(=O)O)c2)N1 587841592 RLHDJAYSZAOOOQ-WLRWDXFRSA-N 471.348 2.749 0 1 JFAF COCCNC(=O)CC[C@]12CC[C@](C)(O)C[C@@H]1C(C)(C)C[C@@H]2NS(=O)(=O)c1ccccc1 2356842255 MMHLELYHPVNLNY-SHBJFUFKSA-N 466.644 2.844 0 1 JFAF CC(C)(C)NC(=O)CN(C(=O)C[S@@](=O)CC(=O)Nc1ccc(F)cc1)c1cccc(F)c1 6074349 XWMHNEOCBBBGMA-JGCGQSQUSA-N 465.522 2.600 0 3 JFAF CCOC(=O)[C@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)c3cc(F)ccc3NC(=O)[C@@]12C 36387215 DWMZFXYKEYRROE-AYFLJRIOSA-N 454.454 2.930 0 3 JFAF COc1cc(C)ccc1S(=O)(=O)NC(=O)[C@@]1(C)CCN1C(=O)COc1ccc(Cl)cc1 61907913 XTPVSGUTAYZOMU-OAQYLSRUSA-N 466.943 2.532 0 3 JFAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccc(F)cc2)Oc2ncc(Br)cc2C1=O 61922093 WRXISDPBFZAALF-BIENJYKASA-N 494.361 2.976 0 3 JFAF CC(C)C[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1 777360 VWLWCRGPRAXTGG-AGILITTLSA-N 482.625 2.669 0 1 JFAF COc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3C)N(C3CC3)C(=O)[C@H]24)c1 12469735 QTZCWHXTHJQDTO-YXIPPQGPSA-N 479.577 2.642 0 1 JFAF COC(=O)[C@H]1C[C@@]2(CN1C(=O)OC(C)(C)C)Nc1cc(OC)c(-c3cnco3)cc1C(=O)N2C 28563617 PFRWTUNRAYXAMT-WAIKUNEKSA-N 472.498 2.726 0 1 JFAF Cc1ccc(NCS(=O)(=O)c2ccccc2)c(O)c1CC(=O)NCc1ccc(C(=N)N)cc1 28568885 DGZHFDPEZCYIQZ-UHFFFAOYSA-N 466.563 2.687 0 1 JFAF CCCCNC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)Cc1cc(OC)ccc1C)C(C)C 36144408 KBSJWAVDWKXGHA-JQYIIUTOSA-N 491.673 2.885 0 1 JFAF CCS[C@@H]1[C@H](SCC)[C@@H](Cn2cc(-c3cccs3)nn2)O[C@H]1n1ccc(=O)[nH]c1=O 53297113 PLONETSCZHPGEG-BNEJOLLZSA-N 465.626 2.698 0 1 JFAF COc1ccc(OC)c([C@@H](O)CNc2ccc(CCNC[C@H](O)c3ccc(O)c(CO)c3)cc2)c1 73240788 QXLWOMTXBUKAES-UIOOFZCWSA-N 482.577 2.913 0 1 JFAF COc1ccc(OC)c(C(=O)N2C[C@H](OCc3ccccc3)C[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c1 82196517 XXHIIIZHXCZXTP-BUZMGHMJSA-N 482.577 2.923 0 1 JFAF O=C(NC[C@H](O)c1ccccc1)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1 82196958 KTOKMBMRTUXRQT-HVCNVCAESA-N 474.561 2.559 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2C1=O 95859310 UMGWAKLEIJOCML-VBURHUQHSA-N 484.553 2.841 0 1 JFAF O=S(=O)(c1ccccc1F)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4cncnc4)cc3)[C@H]2C1 95875125 VAWNBAXFQKIPFB-VDKIKQQVSA-N 482.581 2.896 0 1 JFAF CN(C)C(=O)COc1cc(S(=O)(=O)c2ccccc2)cc2c3c(n(C)c12)C[C@@H]1CC[C@H]3N1 96175329 IRPSCBADBBYLTM-HNAYVOBHSA-N 453.564 2.827 0 1 JFAF COC(=O)[C@@H]1C[C@H](OC(=O)CCC(=O)O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C 96906583 GDKYEAHWIITRPH-BNSSAQQSSA-N 490.505 2.845 0 1 JFAF C[C@@H](C(=O)N[C@H](CO)c1ccccc1)C(=O)N[C@H]1C(=O)N(C)c2ccccc2-c2ccccc21 169355780 MTPJBVCVEZMXMP-VXWZWFMZSA-N 457.530 2.973 0 1 JFAF Cc1cc(N2C[C@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)nc(C(F)(F)F)n1 169701388 KLCIUBIBYLAGQH-DYVFJYSZSA-N 461.423 2.875 0 1 JFAF CS(=O)(=O)c1ccc(-c2cnc3ccc(-c4cccc(S(=O)(=O)CCCN)c4)nn23)cc1 299831986 JNINMUNZXPHUNF-UHFFFAOYSA-N 470.576 2.589 0 1 JFAF O=[S@]1N=C(NCCCN(Cc2ccc(F)cc2)c2ccccn2)C(NCc2ccncc2)=N1 299858071 PZJSGOBBIQXXKF-XIFFEERXSA-N 465.558 2.781 0 1 JFAF CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3cc4nc(O)[nH]c4cc3[nH]2)cc1 586932819 JDDZQCFZANSRCX-UHFFFAOYSA-N 490.501 2.889 0 1 JFAF NC(=O)CNS(=O)(=O)c1cccc(-c2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)c1 586934905 ANEFFYMDTSETDI-UHFFFAOYSA-N 493.261 2.655 0 1 JFAF CC(=O)N[C@H](Cc1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1)c1ccc(Br)cc1 586986387 XBQNFHANIHRZFE-MRXNPFEDSA-N 465.373 2.996 0 1 JFAF CC(=O)c1ccc2c(c1)[C@]1(CC(=O)NC[C@@H]1C1CCOCC1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962634968 NIXINOLNKBKFBJ-SWYRRKHMSA-N 486.565 2.894 0 1 JFAF Cn1ccnc1SCC1=C[C@@]2(C(=O)CO1)c1scnc1C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C 963139906 ILSUUDDDEQAEBG-LHSJRXKWSA-N 492.579 2.594 0 1 JFAF CCN1CN([C@H]2CC[C@H](CNS(=O)(=O)CC(F)(F)F)CC2)c2c(c[nH]c3nccc2-3)C1=O 1772595663 LFSAJENJLBQMME-HDJSIYSDSA-N 473.521 2.795 0 1 JFAF CN1Cc2c(C3=C[C@H]4CN(CC(=O)N5CC(O)C5)C[C@@H]4C3)[nH]c3nccc(c23)-c2cc(F)ccc21 1772623109 PBKTVFZFCMOJNZ-IRXDYDNUSA-N 473.552 2.857 0 1 JFAF COC(=O)CNC(=O)NCc1ccc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)cc1C 1857640482 XOYDUGXEXIVUAJ-UHFFFAOYSA-N 462.510 2.605 0 1 JFAF C=CC(=O)N1CC[C@@H](N=c2nc3c(ncn3C(C)C)c(Nc3ccc(N4CCN(C)CC4)cc3)[nH]2)C1 1857763521 GSLCJCBURXKYPH-HXUWFJFHSA-N 489.628 2.523 0 1 JFAF O=C1CO[C@H]2CN(S(=O)(=O)Cc3ccccc3)C[C@@H]2N1Cc1cccc(C(F)(F)F)c1 2356349229 YFLZMQOJKCOMBG-OALUTQOASA-N 454.470 2.647 0 1 JFAF CO[C@@H]1C=C[C@H](C)CC[C@H]2C[C@@H](C[C@](O)([C@H]3CSC(=O)N3)O2)OC(=O)C=C(C)CC[C@@H]1O 2356447332 OIRNCQGGSINBCB-UYUCUKKASA-N 469.600 2.679 0 1 JFAF CC(=O)O[C@@H]1CC[C@](C)(OC(C)=O)[C@H]2O[C@@H](C[C@]1(C)O)[C@@H]1[C@@H]2[C@H](C(C)C)[C@@H](O)C[C@@]1(C)OC(C)=O 2356577400 CMFFEVGUTXFGMQ-UHYDCXRCSA-N 498.613 2.533 0 1 JFAF Cc1ccc(F)c(S(=O)(=O)NC(=O)[C@@]2(C)CCN2C(=O)COc2ccc(Cl)cc2)c1 61928081 CVZYBIYLCCGZGA-HXUWFJFHSA-N 454.907 2.662 0 3 JFAF CCCCc1cc(=O)oc2c(C)c(OCC(=O)NCC(=O)N[C@@H](C(=O)O)[C@@H](C)CC)ccc12 15955423 UDIOIXLFILHMIM-RCDICMHDSA-N 460.527 2.555 0 1 JFAF biogenic Cc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(C[C@@H]3CCCO3)C(=O)[C@H]24)cc1 20106881 HWVATPMLJSQYEZ-VZYBARPXSA-N 493.604 2.712 0 1 JFAF CN(C(=O)OC(C)(C)C)C1=C(O)[C@@](CCc2ccccc2)(C(=O)NC[C@@H]2CCCO2)OC1=O 26833259 RNLQUXRYOYWDMA-XDHUDOTRSA-N 460.527 2.847 0 1 JFAF CCCCn1c(=O)[nH]c2nc(-c3ccc(OCC(=O)Nc4ccc(C(=O)OC)cc4)cc3)[nH]c2c1=O 29312114 YKKVZODYHDNTJR-UHFFFAOYSA-N 491.504 2.684 0 1 JFAF CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1)c1ccccc1 40881296 YEPWQZBMBWHSNX-NLDTVIPQSA-N 458.603 2.877 0 1 JFAF Cc1cccc(OCCCN2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c1 45291185 IVJJJRDCDZXTTB-RUZDIDTESA-N 471.552 2.839 0 1 JFAF CCN1c2ncc(CCOc3ccc(P(=O)(O)O)cc3C)cc2C(=O)N(C)c2cccnc21 95590873 RZWJAMZOFUXDEH-UHFFFAOYSA-N 468.450 2.958 0 1 JFAF CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)c1cnccn1)C[C@@H](C)[C@@H](OC)CN(C)C2=O 95680462 SCMCBJOIDZZXFN-PNCHPQGNSA-N 497.596 2.862 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2OC[C@H](C)N(C)C[C@H]1C 95688473 BXKRIFOMXVJDTH-IEGUWTFLSA-N 475.611 2.923 0 1 JFAF CCC(=O)N1CC2(CCN(C(=O)NC(C)C)CC2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO 95865370 MBKQWUUDHSLZJC-HXUWFJFHSA-N 456.587 2.924 0 1 JFAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2cc(F)ccc2F)O1)NCc1ccc(F)cc1 95884882 GEZFYMMMWZCYFS-KOVSNXQUSA-N 478.511 2.920 0 1 JFAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2CCc2ccccc2)O1)NCc1ccc(F)cc1 95884937 UDXHVSCNWSIWRK-FQUZAXHOSA-N 456.558 2.684 0 1 JFAF CNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4ccc(F)cc4)cc3C(=O)N2C)O1 95888421 QQFUJZJCRLIMGX-CUWPLCDZSA-N 455.486 2.595 0 1 JFAF CC1(C)OC(=O)C=C[C@@]2(C)[C@H]1C[C@H]1O[C@@]34[C@H](O)C[C@@H](c5ccoc5)[C@]3(C)[C@@H](O)[C@H](O)[C@H]2[C@@]14C 96922203 PKPHRMXBBLNQQE-VSFHLZNESA-N 458.551 2.547 0 1 JFAF COC(=O)Cn1c(=O)nc(Nc2ccc(OC(C)C)c(F)c2)n(Cc2ccc(C)cc2)c1=O 200524070 WSLNIUFYXOOLNG-UHFFFAOYSA-N 456.474 2.605 0 1 JFAF COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc(Cc3cccc(OC)c3)cc21 221250402 ORJAOIJIYHRTCD-WIYYLYMNSA-N 452.599 2.614 0 1 JFAF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)[C@H](O)C[C@]5(C)[C@H]4CC(=O)[C@@]32C)O[C@]12CC[C@@H](C)CO2 255214743 HESWABSSQSZCQW-ULPBEICDSA-N 462.627 2.914 0 1 JFAF CCC[C@](C)(O)[C@@H]1C[C@@]23C=C[C@@]1(OC)[C@H]1Oc4c(OC)ccc5c4[C@]12CCN(CCN)[C@H]3C5 299815379 FPDPXKLLTMUGLJ-HKLIUZDMSA-N 454.611 2.796 0 1 JFAF CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1 586934600 CDKKHQBWAWRIIU-INIZCTEOSA-N 468.626 2.586 0 1 JFAF O=S(=O)(Nc1ccccc1-c1nc2c(O)nc(S)nc2[nH]1)c1ccc2c(c1)OCCO2 586950044 NOLXOYOXFZMQMT-UHFFFAOYSA-N 457.493 2.586 0 1 JFAF NS(=O)(=O)c1cccc2[nH]c(-c3cc(Br)cn(Cc4ccccc4)c3=O)nc12 587006149 ISHWEANICDHSBN-UHFFFAOYSA-N 459.325 2.850 0 1 JFAF Cn1nc(-c2nc3cc(-n4cccn4)c(F)cc3[nH]2)c(I)c1C(=O)O 587179851 HPULSDZUCZERFC-UHFFFAOYSA-N 452.187 2.591 0 1 JFAF Cc1cc(C(=O)NCc2nn[nH]n2)sc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1Cl 1857575775 CAKRZHDTHGXAHW-UHFFFAOYSA-N 480.881 2.973 0 1 JFAF O=C(C1CCC(CNc2c(N3CCCCC3)c(=O)c2=O)CC1)N1CCN(C2CCCCC2)CC1 100998412 PVBVTZRFHOJXTO-UHFFFAOYSA-N 470.658 2.968 0 3 JFAF CCCCOCCCNC(=O)[C@H](NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)[C@@H](C)CC 15956886 AMUSIYOPBWTCSE-FAKFISEUSA-N 460.619 2.715 0 1 JFAF biogenic COCCCN1CC(=O)N2[C@@H](c3ccc(OC)cc3OC)c3[nH]c4ccccc4c3C[C@@H]2C1=O 16043251 XLIXPWCTRMHEGL-BWKNWUBXSA-N 463.534 2.907 0 1 JFAF biogenic CCOC(=O)[C@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])[C@@H](Cl)c1cccc([N+](=O)[O-])c1 16921995 CHOGJAUVSNSFCX-JKSUJKDBSA-N 457.848 2.693 0 1 JFAF biogenic CCc1nn(CCOCC(F)(F)F)c2c(Nc3ccncn3)nc(N3CCCN(C)CC3)nc12 35872791 HMXWWEZJHIDDEP-UHFFFAOYSA-N 479.511 2.643 0 1 JFAF O[C@@H]1[C@@H](CSc2c(Cl)cccc2Cl)O[C@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@@H]1O 38404375 SAWJMCIHYCLBTD-YQPZEUBASA-N 498.392 2.745 0 1 JFAF COCCNc1ncc(C(=O)NCc2ccc3c(c2)OCO3)c(-c2cc(OC)c(OC)c(OC)c2)n1 82144037 RYEVEXOJXXEYKO-UHFFFAOYSA-N 496.520 2.886 0 1 JFAF Cc1ccccc1-c1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)CN4CCOCC4)C[C@@H]23)cc1 95874442 RCRQYMSZVCQGIU-REUBFRLUSA-N 463.622 2.745 0 1 JFAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2cc(F)cc(F)c2)O1)NCc1cccc(F)c1 95885682 VKHJBWNHSSKUKF-KEZOAJOQSA-N 478.511 2.920 0 1 JFAF Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)N(C)C)O[C@H]1CO2 95889099 QZWMFIRVEHHZHX-KPFFTGBYSA-N 485.541 2.794 0 1 JFAF COC(=O)[C@]12CN(C)C[C@@](C(=O)OC)(C1=O)[C@@H](c1cccc(F)c1)N(C)[C@@H]2c1cccc(F)c1 100864425 FULKUASFWUWDLU-QIHUWEDASA-N 472.488 2.526 0 1 JFAF CCNC(=O)Nc1ccc(-c2nc(N3C[C@@H]4CC[C@@H](C3)O4)c3cnn(CCN(C)C)c3n2)cc1 101300390 CVMBXWIKSOMGQU-OALUTQOASA-N 464.574 2.564 0 1 JFAF O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN([C@H]2CC[C@](O)(c3cccnc3)CC2)C1 102941990 KUWNDUYYSZHFCP-PQNGQFLHSA-N 490.526 2.851 0 1 JFAF CN1C(=O)c2c(ncn2CC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)N2CCN=C12 138155111 UWDLUBUGDCCBFZ-UHFFFAOYSA-N 486.355 2.669 0 1 JFAF CCNC(=O)Nc1cc(-c2cccc(N3CCc4cc(N(C)C)ccc4C3=O)c2CO)cn(C)c1=O 139629251 YPIGJQTWURGHKC-UHFFFAOYSA-N 489.576 2.955 0 1 JFAF COc1cccc(-n2cc(C(=O)NCCCCN3CCc4cc(OC)c(OC)cc4C3)nn2)c1 169341120 XYSYQGMPSBVGKW-UHFFFAOYSA-N 465.554 2.861 0 1 JFAF O=C(NCc1ccc(S(=O)(=O)c2ccc(C(F)(F)F)nc2)cn1)c1cnc2[nH]ncc2c1 223400142 OPNHDKTYVUMYHX-UHFFFAOYSA-N 462.413 2.530 0 1 JFAF COCCS(=O)(=O)c1cc(-c2nc(OC)[nH]c(=NCCc3ccc(F)cc3)n2)ccc1Cl 473179293 CQFBJTLRHPSERP-UHFFFAOYSA-N 480.949 2.836 0 1 JFAF Cn1nccc1CS(=O)(=O)Cc1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 586922932 FALSKINSTQOZRK-UHFFFAOYSA-N 479.971 2.866 0 1 JFAF COc1ccc2nc(-c3ccccc3C(=O)Nc3ccc(S(=O)(=O)NC(C)=O)cc3)[nH]c2n1 586933649 UUHAPZHNNQZCJB-UHFFFAOYSA-N 465.491 2.711 0 1 JFAF CC1(C)CC(=O)[C@H](CC(=O)c2ccc(F)cc2)[C@]2(C1)c1[nH]cnc1C[C@H]1C(=O)N3CCC[C@H]3C(=O)N12 963210282 ZHDHRGJLHRBUQC-YHJUWXHWSA-N 492.551 2.780 0 1 JFAF O=C(O)[C@@H]1CC[C@H](C[C@]2(c3ccc(Cl)cc3)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)C1 963222166 OZKWIVRCYDKTAB-DERRYOJTSA-N 482.968 2.956 0 1 JFAF Cc1c(C(=O)N2CC(Cc3ccc(C(F)(F)F)cc3)C2)cnn1-c1nc(=O)c2cccn2[nH]1 1857590656 PWNKRZARTIAXCB-UHFFFAOYSA-N 456.428 2.850 0 1 JFAF CCO[P@@](=O)(CCCCCNC(=S)SC[C@H](NC(C)=O)C(=O)O)c1ccccc1 1857651756 AWUQITKJGSZFNQ-SOKVYYICSA-N 460.558 2.994 0 1 JFAF C[C@]1(C(=O)NS(=O)(=O)c2cccc(Cl)c2)CCN1C(=O)COc1ccc(Cl)cc1 61929075 LQNJVRPOXVXJCO-LJQANCHMSA-N 457.335 2.868 0 3 JFAF CN(C)c1ccc(C2=NO[C@H](c3cc(Br)ccc3F)[C@H]2C(=O)NCCO)cc1 4039740 BLDNUIFHURXTES-PKOBYXMFSA-N 450.308 2.855 0 1 JFAF COc1ccc(Br)cc1[C@@H]1ON=C(c2ccccc2)[C@H]1C(=O)NCCOCCO 4049452 YTVBVMJNRAMHBD-QUCCMNQESA-N 463.328 2.675 0 1 JFAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)COc4ccccc4C)CC3)cc21 13178950 XAJGUJFQHJMKCK-UHFFFAOYSA-N 467.497 2.895 0 1 JFAF CC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1[P@](=O)(O)C[C@@H](Cc1ccccc1)C(=O)O 14976187 DGMLSHVZZKUDPN-HSALFYBXSA-N 452.488 2.700 0 1 JFAF CN(C)c1ccc(-c2ccnc(N[C@@H]3CO[C@@H]4[C@@H](NC(=O)Cc5cccs5)CO[C@@H]34)n2)cc1 25434507 VZCRWTHVDYJGAW-JVSAHFFESA-N 465.579 2.577 0 1 JFAF biogenic CS(=O)(=O)N(c1cc(C(F)(F)P(=O)(O)O)ccc1/C=C/c1ccccc1)S(C)(=O)=O 27564391 JUPLUOFUEJQTPN-CMDGGOBGSA-N 481.435 2.810 0 1 JFAF CCOC(=O)[C@@H](CCc1ccccc1)NC(=O)[C@H](CCc1ccccc1)NC(=O)C(C)(C)N 27866636 IJRMHDAHVITBNS-FCHUYYIVSA-N 453.583 2.522 0 1 JFAF C[C@H](C(=O)NC1[C@H]2CC3C[C@@H]1CC(O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 35087408 RSIROJJHJFVYIR-XAYDLMPDSA-N 452.521 2.667 0 1 JFAF COc1cc([C@@H]2c3c(cc4c(c3OC)OCO4)[C@H](OC(C)=O)[C@H]3COC(=O)[C@H]23)cc(OC)c1OC 86037831 YYMZKKXIDKRNCK-KGSNELEXSA-N 486.473 2.989 0 1 JFAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)C1CCOCC1)CC31CCN(C(=O)C2CC2)CC1 95666297 FDZMKIRAVSNUOW-HSZRJFAPSA-N 495.620 2.759 0 1 JFAF COCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@H]1C 95679924 DPXQKSZBFMAGAY-IECBHUPTSA-N 497.592 2.918 0 1 JFAF O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@@H]2[C@H](CO)O1)NC1CCCC1 95797192 QEQQWISGTUXKAY-FVSDWULHSA-N 451.523 2.777 0 1 JFAF COC(=O)[C@H]1[C@H]2c3ccc(-c4cccc(OC)c4)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)c1ccccc1F 95880921 QRLOAPPBCOFBDJ-ZMUKGBGYSA-N 492.503 2.640 0 1 JFAF CNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4cccc(F)c4)cc3C(=O)N2C)O1 95888617 JQIQBPQYHBYCGZ-FBBABVLZSA-N 455.486 2.595 0 1 JFAF CO[C@@H](CN(C)C(=O)c1ccccc1F)[C@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(F)cc1 95899208 PIEMZAFCKVBYBS-YVHKJVDXSA-N 484.565 2.760 0 1 JFAF CN1CCN(c2ccc(Nc3ncc4c(=O)c(C(N)=O)cn([C@H]5C[C@@H]6CC[C@@H]5C6)c4n3)cc2)CC1 101141767 RZUCEFAFHFOZJN-YVHKJVDXSA-N 473.581 2.747 0 1 JFAF CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(COC(=O)C(C)C)[C@@H]1OC(C)=O)[C@@H]32 143116132 BPGUMMAXTNFZEO-YBMFQFDFSA-N 498.620 2.668 0 1 JFAF 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CC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1cccnc1 27410618 CSEQELKKZCIQEX-RTWAWAEBSA-N 468.554 2.503 0 1 JFAF Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)NC(C)(C)C)cc1 28952386 MSSFMRMRFNNUBX-FQEVSTJZSA-N 492.542 2.933 0 1 JFAF COc1ccc([C@@H](O)CNc2ccc(CCNC[C@H](O)c3ccc(O)c(CO)c3)cc2)c(OC)c1 73240780 XRSUPIYFYKQOFL-UIOOFZCWSA-N 482.577 2.913 0 1 JFAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@H]1CN(C)C(=O)Cc1ccncc1 95699637 MBBPPKHTPMYNJO-JXQFQVJHSA-N 478.593 2.965 0 1 JFAF Cc1noc(C)c1NC(=O)Nc1cccc2c1O[C@@H](CN(C)C)[C@@H](C)CN([C@@H](C)CO)C2=O 95860690 FSBHEWOVAMDJNA-NJSLBKSFSA-N 459.547 2.717 0 1 JFAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3cnccn3)cc2OC[C@H](C)N(CC2CC2)C[C@H]1C 95864563 OMCAOHFEXVQYKR-YTZAWJCFSA-N 481.597 2.945 0 1 JFAF Cc1ccccc1S(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)O)O[C@@H]1CO2 95893234 RXPZKEATMSRBBD-ILZDJORESA-N 474.535 2.651 0 1 JFAF O=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@H]2[C@@H](CO)O1)N1CCCCC1 95899822 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N#Cc1cc(-c2ccnc(Nc3ccc(CN4CCOCC4)nc3)n2)cnc1NC[C@@H]1CCOC1 223231901 FMVPNFXYIVDSBJ-SFHVURJKSA-N 472.553 2.829 0 1 JFAF CC1(C)OC[C@]2([C@H](O)CC(=O)O)[C@@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@]321 257548202 SZSLZBYOLTYIOE-QMIUHHNBSA-N 488.533 2.658 0 1 JFAF endogenous,in-man CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCc2cccc(OC)c2)CN1C(=O)Cc1ccccc1OC 299881009 NFMPBBMKZMCHNC-CTZQYXLCSA-N 498.620 2.956 0 1 JFAF N[C@H](Cc1cccc(Br)c1)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 586983295 AOFGVRQHYOEBGS-MRXNPFEDSA-N 465.373 2.589 0 1 JFAF CC[C@@H]1Cc2cc(OS(N)(=O)=O)c(OC)cc2CN1Cc1cc(OC)c(OC)c(OC)c1 1857567428 XNHACBYOJIWNDA-QGZVFWFLSA-N 466.556 2.640 0 1 JFAF COc1ccc(NC(=O)CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc1 1857604820 TXGJHAFNVLRAAK-UHFFFAOYSA-N 494.523 2.943 0 1 JFAF Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C(=O)O[C@H](C(=O)NC(C)(C)C)c1no[n+]([O-])c1C)O2 1857635420 QCJLHULFNJDTBG-WMZHIEFXSA-N 461.515 2.530 0 1 JFAF COC(=O)c1ccc(COc2ccccc2CN2CCN(C(=O)CNC(=O)CC3(F)CC3)CC2)cc1 1857641455 YYGCYNUNHVZKKN-UHFFFAOYSA-N 497.567 2.705 0 1 JFAF CNC(=O)c1cc(I)c(-n2cccc2)c(I)c1O 1857643598 UQPAYWZEVWDWMV-UHFFFAOYSA-N 468.032 2.752 0 1 JFAF O=C(C[C@@H]1C[C@@H]2O[C@H](CNC(=O)Nc3cccc(Cl)c3)[C@@H](O)[C@@H]2O1)NCc1ccc(F)cc1 2356288597 HVOYHMXFQKNZFW-JIWOIOHBSA-N 477.920 2.593 0 1 JFAF COCCCNC(=O)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)C(C)C 2356436542 PXLJTLOHNSVETI-ARNLJNQMSA-N 488.588 2.931 0 1 JFAF CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](CC(C)C)N(C)C)Oc2ccc(cc2)C=CNC1=O 2356472968 OQVPDRWFFWWCTP-NHKCCNDQSA-N 484.641 2.643 0 1 JFAF C[C@@]1(O)[C@@H](O)CC[C@H]2[C@@]1(C)[C@@H](OC(=O)c1ccccc1)C[C@](C)(O)[C@]2(C)C=CC1=CC(=O)OC1 2356489909 OLMPIDWZCBHRNQ-DNYAVLCWSA-N 470.562 2.941 0 1 JFAF COc1cc(C=CC(=O)N(CCCN)CCCCNC(=O)C=Cc2ccc(O)cc2)ccc1O 2356498317 QNYGEQPQECGRHB-UHFFFAOYSA-N 467.566 2.907 0 1 JFAF C[C@@H]1C[C@@]23C[C@H]4C(C)(C)[C@@]5(C[C@@]4(CN2[C@@H]1O)N(C)C3=O)C(=O)Nc1c5ccc2c1C(=O)CC(C)(C)O2 2356786518 AVHXMWTYIVAUTD-BNUNRGGBSA-N 493.604 2.680 0 1 JFAF COc1cccc(N2CCN(C(=O)[C@@H]3[C@@H]4C(=O)N(Cc5ccccc5Cl)C[C@@]45C=C[C@H]3O5)CC2)c1 102778293 BYZCBTXPYHQRRF-MZLPPYGWSA-N 493.991 2.979 0 3 JFAF CNC(=O)N(Cc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(N)=O)cc21 2492621 ZTGCOTYYTAWFPZ-NRFANRHFSA-N 450.539 2.832 0 1 JFAF CCOc1ccc(OCC)c(NC(=O)c2ccc(C/N=c3/c(N4CCOCC4)c(O)c3=O)cc2)c1 4004900 ZGGNGLWSAFQBHA-QYQHSDTDSA-N 479.533 2.615 0 1 JFAF COc1ccc(CCN2C[C@]34C=C[C@H](O3)[C@@H](C(=O)NCc3ccccc3Cl)[C@@H]4C2=O)cc1OC 13138863 BQPRUULXSANZIM-IOUIBGKWSA-N 482.964 2.998 0 1 JFAF CC(C)(C)OC(=O)N1Cc2cc(NS(=O)(=O)O)ccc2C[C@H]1C(=O)NCCc1ccccc1 14952700 BQLZPYKGJZSGNX-FQEVSTJZSA-N 475.567 2.922 0 1 JFAF COC(=O)c1c(S(=O)(=O)NCc2cccc(Cl)c2)sc2c1CCN(C(=O)[C@H]1CCCO1)C2 14980368 PFIHVWCCUURKPY-MRXNPFEDSA-N 499.010 2.730 0 1 JFAF CCCn1c(=O)c2[nH]c(-c3cc(OCC(=O)c4ccc(F)cc4)n(C)n3)nc2n(CCC)c1=O 28567913 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CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@]2(O)[C@]3(O)C(=O)[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 255281915 XVBWIRYDRDXAIY-GENDHJFTSA-N 478.670 2.985 0 1 JFAF COc1ccccc1N1CCN(CCCCN2C(=O)[C@@H]3[C@H]4C(=O)C[C@@](C)(C[C@@H]4C)[C@@H]3C2=O)CC1 261109969 HXUOJJQVISPVAD-IGAPMBCYSA-N 467.610 2.834 0 1 JFAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H]2CCCC[C@@H]2O)N(C(=O)CCNC(=O)OCc2ccccc2)C1 299874071 AURHAMHMTLJDJC-ACESQOTJSA-N 489.613 2.509 0 1 JFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)N(CC(N)=O)c1ccc(Cl)cc12 587702212 VXAHCVJDXSVQRM-AYLIAGHASA-N 452.711 2.851 0 1 JFAF CN1C(=O)C[C@H]2CN[C@@]3(C=C(CN4CCN(c5cccc(Cl)c5)CC4)OCC3=O)c3cccc1c32 963015817 BGVMFIGOADYPFJ-MYUZEXMDSA-N 493.007 2.894 0 1 JFAF COc1cc2c(N)nc(N3C[C@@H](C)N(C(=O)C[C@@H](N)c4ccccc4)C[C@@H]3C)nc2c(F)c1OC 1772635609 IWULKKWSJNFZGX-RVKKMQEKSA-N 482.560 2.884 0 1 JFAF COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5C[C@@H]6C[C@H](C5)O6)cc4)C3)o2)cc1 1857552384 OKMXPTUWVLNNLO-OYRHEFFESA-N 462.506 2.622 0 1 JFAF 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Cc1occc1[C@@H]1CC[C@@H]2[C@H](CC=C3C[C@H](O[C@@H]4C[C@H](O)[C@H](O)[C@H](C)O4)[C@H](O)C[C@@]32C)C1=O 2356486897 IISGRULJTJEYQC-IRFOAVTKSA-N 460.567 3.000 0 1 JFAF CCc1nc2ccc(C(=O)NCCN3CCOCC3)cn2c1N(C)Cc1ccc(OC)cc1 61926817 JDTVPABUSBIKBX-UHFFFAOYSA-N 451.571 2.604 0 3 JFAF C=COCCN1C(=O)N(CCOC=C)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 13604436 VYANBIBLIUKGJH-XPGKHFPBSA-N 466.578 2.989 0 1 JFAF COc1cc(C[C@@H](CO)[C@H](COC(C)=O)Cc2cc(OC)c3c(c2)OCO3)cc2c1OCO2 14616710 IJISVGYVFGPMGF-ROUUACIJSA-N 460.479 2.734 0 1 JFAF biogenic CC[C@@H](C)[C@@H]1Oc2ccc(cc2)/C=C\NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]1NC(=O)[C@@H]1CCCN1C 14921505 HURFCPCPTXOVJN-IGPBZNLZSA-N 484.641 2.691 0 1 JFAF endogenous,in-man CCNC(=O)Oc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C1CCCCC1 26668107 UUBLAEDHGPEGDK-ICSRJNTNSA-N 464.994 2.963 0 1 JFAF CCOC(=O)/C=C/[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1)C(C)C 28097680 DEVVONQDRFIRFF-OOVZMZGOSA-N 459.587 2.596 0 1 JFAF COC(=O)[C@@H]1C[C@@]2(CN1C(=O)OC(C)(C)C)Nc1cc(OC)c(-c3cnco3)cc1C(=O)N2C 28529889 PFRWTUNRAYXAMT-QMHKHESXSA-N 472.498 2.726 0 1 JFAF Cc1nccn1CC(=O)c1ccc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cn1 28711458 ITMSPKNBOCNPGW-SFHVURJKSA-N 461.457 2.892 0 1 JFAF CC(C)(CNC(=O)c1ccc[nH]c1=O)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1 64559209 CUDOUDNFDUFUNL-UHFFFAOYSA-N 482.537 2.926 0 1 JFAF Cc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@H](C(C)C)C(=O)N2 82166756 RRNQYCKQZZDECM-TUACAJSNSA-N 482.625 2.587 0 1 JFAF C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCCc3ccccc3)cc2)CC1 95574776 PYIXMQASMNXJMU-UHFFFAOYSA-N 455.580 2.505 0 1 JFAF COc1ccccc1S(=O)(=O)N1CC[C@@H]2[C@H]1c1cc(Br)ccc1N[C@H]2CO 95878548 QQPJOJQTZRQVKX-AXHNFQJDSA-N 453.358 2.996 0 1 JFAF CC(C)(C(=O)N[C@H]1[C@@H]2CCC[C@@H]1C[C@H](C(N)=O)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 100065745 SXGLAMMLCWTPKO-WOCWXWTJSA-N 481.563 2.797 0 1 JFAF CCn1nccc1NC(=O)N1CCC(N2CC(CC#N)(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CC1 118808536 YPNNZJJRSYBWMK-UHFFFAOYSA-N 499.583 2.659 0 1 JFAF CC1=C(C)C(=O)O[C@H]([C@@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H]5O[C@@]56CCCC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1 119310515 OILCCDVXJXTPHF-WRSVRYMGSA-N 488.621 2.978 0 1 JFAF in-man COc1cc(/C=C\C(=O)NCCCCN(CCCN)C(=O)/C=C/c2ccc(O)cc2)ccc1O 238787616 UJHVBSWQSHMQJB-NBPWYHHBSA-N 467.566 2.907 0 1 JFAF CCCCNS(=O)(=O)c1ccc2nc(C[C@H](NC(=O)OCc3ccccc3)C(=O)O)[nH]c2c1 587206484 NAGVEHLLBRDWKI-IBGZPJMESA-N 474.539 2.563 0 1 JFAF COC(=O)Cc1c(C(=O)OC)c(OC)n(-c2cc3cnccc3c(Br)n2)c1OC 587939419 DPHBCBMXIIHHIP-UHFFFAOYSA-N 464.272 2.702 0 1 JFAF CN(CCCC(=O)O)S(=O)(=O)c1ccc([C@@]2(C)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963220605 DZHUBPXLVRQCNA-RCZVLFRGSA-N 497.573 2.583 0 1 JFAF OC[C@H]1C[C@@H](Nc2nc(Nc3ccccc3)nc(O)c2-c2nc3ccccc3s2)[C@H](O)[C@@H]1O 1772651733 NACKWHIKIPIOKM-SNTIZLKRSA-N 465.535 2.717 0 1 JFAF COc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3C)N(C(C)C)C(=O)[C@H]24)c1 12469722 RZFCFNKCEHOXSQ-ZCJFHADASA-N 481.593 2.888 0 1 JFAF CN([C@H]1CCN(CC(=O)N2CCCCC2)C1=O)S(=O)(=O)c1ccc2cc(Cl)ccc2c1 14950120 MWQBNLSJBXNUDC-FQEVSTJZSA-N 463.987 2.727 0 1 JFAF COc1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc(O)c3[nH]c(=O)sc23)cc1 26965076 YVWPYXQZEUKNGI-UHFFFAOYSA-N 494.635 2.500 0 1 JFAF C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)C(C5OCCO5)=C[C@@]43C)[C@@H]1CC[C@@]21OCO[C@@]12COCO2 27520500 JEGCPDDRRGXOFD-FWHUVXBKSA-N 472.534 2.660 0 1 JFAF C=C(OC(C)=O)c1cc(C)c2c(c1)CO[P@](=O)(OC[C@@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)O2 40873906 XGIPFMQEQFMNNI-FURWZABYSA-N 490.405 2.875 0 1 JFAF COc1cc(OC)c2c(=O)cc(-c3ccc(OCCCN4CCN(C)CC4)c(N)c3)n(C)c2c1 40898655 OQSICISUTARPLJ-UHFFFAOYSA-N 466.582 2.821 0 1 JFAF O=C(/C=C/c1cnn(CCC(CO)CO)c1)NCCCCC1CCN(C(=O)c2ccccc2)CC1 71329264 SOTHKGHQNXFQGA-MDZDMXLPSA-N 482.625 2.726 0 1 JFAF Cc1ccc2c(c1)C(=O)N([C@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@H](CC(C)C)C(=O)N2 82166020 CVWJGXCMHRDDBB-DHIUTWEWSA-N 472.630 2.667 0 1 JFAF COc1cc([C@@H]2Oc3cc(OCCO)c4c(c3C[C@H]2O)CCc2cc(O)ccc2-4)c(O)c(OC)c1O 85567855 BFUNUUWUEWDTCM-BCHFMIIMSA-N 496.512 2.994 0 1 JFAF biogenic,in-vitro Cc1c(-c2ccc(=O)n(Cc3ccccc3)n2)c2cc(S(C)(=O)=O)cc(F)c2n1CC(=O)O 95562877 QBIDZTNCWLDRPJ-UHFFFAOYSA-N 469.494 2.849 0 1 JFAF CC(C)NC(=O)NCC[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@H](CO)O1 95677660 URVFCIGKBRHLNA-MZYLBHOOSA-N 491.610 2.763 0 1 JFAF CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(C(=O)c2ccncc2)C[C@H]1C 95687982 ZQSANXPNBAJQDP-DGGJZMOXSA-N 468.554 2.686 0 1 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccncc3)cnc2O[C@@H]1CN(C)C(=O)c1ccncc1 95702473 CAVZYABTDLXFTB-PMAPCBKXSA-N 475.549 2.531 0 1 JFAF CCCNC(=O)N(C)C[C@@H]1Oc2cc(-c3ccncc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C 95709176 LNJQWCKPGLHYSE-SVMVAKDDSA-N 490.626 2.569 0 1 JFAF COCC(=O)N(C)C[C@H]1Oc2cc(-c3ccc(C)cc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C 95715455 HHUWVPUKASKKRS-DNVFCKCGSA-N 490.622 2.535 0 1 JFAF CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1ccncc1)O2 95820506 KQAWHVHJNCBECU-ZYLNGJIFSA-N 497.640 2.893 0 1 JFAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccc(F)cc2)O1)N1CCc2ccccc2C1 95885944 KNZMNGHBCOUWJQ-QUMGSSFMSA-N 468.569 2.910 0 1 JFAF COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N[C@H](C)c3ccccc3)O[C@@H](CO)[C@@H]1O2 95902077 ALLGXHRZPBERLG-PJJGQHEOSA-N 454.523 2.533 0 1 JFAF O=S(=O)(N[C@@H]1CC[C@H](CCn2cc(-c3ccc(F)cc3)nn2)O[C@@H]1CO)c1ccccc1F 95905490 PJULHSGMQWRVAA-YFVAEKQCSA-N 478.521 2.500 0 1 JFAF O=C(C[C@@H]1CC[C@@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1)NCc1ccc(Cl)c(Cl)c1 95906150 QGJJAVUYJKYDOR-CWFSZBLJSA-N 487.405 2.887 0 1 JFAF COCCNc1nc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4)c3)cn2n1 96921860 DMJWWRFOIPKAKG-UHFFFAOYSA-N 472.502 2.798 0 1 JFAF CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4C[C@@H]5CC[C@H](C4)N5)cn3)nc2n1C1CCC1 118582714 IHOIYKXHMJYFFS-HDICACEKSA-N 474.569 2.573 0 1 JFAF CCc1ccc(C(=O)N2CCN(C(=O)CNC(=O)c3cc(OC)c4ccccc4n3)CC2)cc1 144886916 VKVHTHUODNMEAT-UHFFFAOYSA-N 460.534 2.520 0 1 JFAF C[C@H](CCC(=O)NCCCO)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 169637840 PPKAMEPSZYNWAZ-OCCHXLOTSA-N 465.675 2.863 0 1 JFAF COc1cc(/C=C/C(=O)N(CCCN)CCCCNC(=O)/C=C\c2ccc(O)cc2)ccc1O 238762672 QNYGEQPQECGRHB-NBPWYHHBSA-N 467.566 2.907 0 1 JFAF CN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1cccc(C(N)=O)c1 261098792 FWKVIWIXXGHRSD-CFCCAZDESA-N 451.539 2.813 0 1 JFAF O=C1C(=O)N(C[C@@H](CO)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)c2ccc(F)cc21 299833151 OQHHDUMJRPSURH-KRWDZBQOSA-N 468.916 2.740 0 1 JFAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)Cc2ccccc2)N(C(=O)c2cc(OC)ccc2OC)C1 299876437 FRHRWQMHSOQGHW-KIFXHHALSA-N 484.593 2.823 0 1 JFAF C[C@H]1/C=C/C(C)(C)[C@@H]2CC[C@@](C)(O2)[C@H](O)[C@@]2(O)O[C@H](C[C@@H](C)[C@H]2OC(=O)c2cccnc2)C1=O 473171674 UQRHBUYDCRKKKW-IPGZJPOWSA-N 473.566 2.820 0 1 JFAF COc1cc2nc([C@@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c2cc1C 586936873 OJWKEPFOPJRFDT-OAHLLOKOSA-N 471.988 2.988 0 1 JFAF COc1cc(-c2ccccc2C(F)(F)F)nn1-c1ncccc1S(=O)(=O)N1CCN(C)CC1 587863736 SGSUJWKNSVYKHC-UHFFFAOYSA-N 481.500 2.898 0 1 JFAF COCNC(=O)c1ccc(-c2c(C(N)=O)c3n(c2C2CC2)CCN(C(=O)NC(C)(C)C)C3)cc1 1772649757 XTBGPSUELOUQIX-UHFFFAOYSA-N 467.570 2.789 0 1 JFAF C[C@H]1CN(c2ncc(Cl)c(=Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)[nH]2)C[C@@H](C)N1C 1857558622 PBAFOBIJSSTSFA-IYBDPMFKSA-N 488.036 2.639 0 1 JFAF CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3cc(NC(=O)C4CCCCC4)c(=O)oc3c2C)OC1(C)C 1857572602 MADMZDSMHHLXAU-YWQGAKJTSA-N 475.538 2.871 0 1 JFAF O=C(N[C@@H]1C(=O)NC[C@H](O[C@H]2CCCCO2)[C@@H]1NC(=O)OCc1ccccc1)OCc1ccccc1 2356522517 JVARVLSMSVZSBM-MLCQCVOFSA-N 497.548 2.618 0 1 JFAF CN1C(=O)[C@@]23C[C@H]4C(C)(C)[C@@]5(C[C@]41CN2CC[C@@]3(C)O)C(=O)Nc1c5ccc2c1OCCC(C)(C)O2 2356595400 FOUXCMCQWRXWDI-MAIGAMDMSA-N 495.620 2.673 0 1 JFAF C[C@@H]1CC=C[C@@H]2C(=O)[C@H](C)[C@H](C)[C@@H]3[C@H](Cc4ccccc4)NC(=O)[C@]23[C@@H](O)C=C[C@@](C)(O)C1=O 2356731834 FAWYVFPVBYQAHD-RUNYRTSTSA-N 465.590 2.634 0 1 JFAF CCCCc1nc2ccn(CC(N)=O)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 13736760 XMZLTEXZGOCLFC-UHFFFAOYSA-N 482.548 2.921 0 1 JFAF COC(=O)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCCn4ccnc4)CC(=O)N32)cc1 15955949 FQTHQXWVNSSZPP-ZEQKJWHPSA-N 497.555 2.926 0 1 JFAF biogenic CCOC(=O)C(Cl)=C1CCN(c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)CC1 26279878 CDQUIHZRFQGVEP-INIZCTEOSA-N 453.898 2.943 0 1 JFAF C[C@@H]1CCCCN1CCCNC(=O)c1ccc2c(=O)n(Cc3ccccc3F)c(=O)[nH]c2c1 28640761 GEASLMZITZOMJQ-QGZVFWFLSA-N 452.530 2.872 0 1 JFAF COC(=O)[C@H](CC(C)C)NC(=O)N[C@H](C(=O)O)c1cc(Br)c(O)c(Br)c1 45348402 DERGPJYUTVHDMK-RYUDHWBXSA-N 496.152 2.930 0 1 JFAF COc1cc2nc(NCC(C)(C)CNC(=O)c3ccoc3)nc(NC[C@@H](C)O)c2cc1OC 82119455 UKPIQMDCRLYDKA-CQSZACIVSA-N 457.531 2.901 0 1 JFAF Cc1ncsc1CCn1c(=O)c(NC(=O)c2ccco2)c2n(c1=O)[C@@H](c1ccccc1)CN2 82210067 CXRBQULBFXKNSF-MRXNPFEDSA-N 463.519 2.878 0 1 JFAF COc1ccc(-c2nc(Nc3cccc(C(=O)N[C@@H]4CCNC4)c3)nc3[nH]cnc23)cc1OC 84633526 FYOMHIXUVJLPKS-QGZVFWFLSA-N 459.510 2.872 0 1 JFAF C[C@H]1CN(C[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(=O)O)C(=O)O)CC[C@@]1(C)c1cccc(O)c1 87723676 KEECVFSLFKSVBD-LZKNXPGFSA-N 482.577 2.895 0 1 JFAF C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)c1cccnc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O 95700801 VIEISNYHPONQIZ-HLMDPPSCSA-N 473.595 2.656 0 1 JFAF CC(=O)N(C)C[C@H]1Oc2cc(-c3ccccc3C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C 95710660 SBRSTLXPAMECHB-IUKKYPGJSA-N 460.596 2.909 0 1 JFAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)NCC31CCN(S(=O)(=O)c2cccc(C)c2)CC1 95796223 BIBACOGHJXNCPI-NRFANRHFSA-N 469.607 2.854 0 1 JFAF CCCNC(=O)N1CC2(CN(CC3CCOCC3)C2)c2c([nH]c3cc(OC)ccc23)[C@H]1CO 95868846 SXRYTFPZJBIOOC-OAQYLSRUSA-N 456.587 2.625 0 1 JFAF COc1ccccc1-c1ccc([C@H]2[C@H]3CN(S(=O)(=O)c4cn(C)cn4)CCCCN3[C@H]2CO)cc1 95875497 XIXVZTFHSGDYSJ-UMFSSWHCSA-N 496.633 2.709 0 1 JFAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(C(=O)c2ccccn2)[C@@H](C(=O)N[C@H](C)c2ccccc2)[C@@H]1CO 95880341 AKYWRPOQCVBQSX-IMTZSRECSA-N 498.583 2.958 0 1 JFAF O=C(Nc1ccc(Cl)cc1)N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccccc2F)O[C@@H]1CO 95907011 VWQJRNCSKVFBAN-QXAKKESOSA-N 485.965 2.878 0 1 JFAF C[C@H](NC(=O)C[C@@H]1CC[C@H](NC(=O)Nc2ccc3c(c2)OCO3)[C@H](CO)O1)c1ccccc1 95908126 IDXOYAHYVHCYJQ-BCSOYYNPSA-N 455.511 2.713 0 1 JFAF COc1cc(CN2CCN(c3ccc(C(=O)NC4CC4)cc3C)CC2)cc2c1O[C@H](C)C(=O)N2 96274101 YNLLQEVBYODKND-QGZVFWFLSA-N 464.566 2.937 0 1 JFAF Cc1cc(CC(=O)N[C@H]2CC[C@H](CCN3CCN(c4nccc5c4CCO5)CC3)CC2)on1 116880697 ZPEAQOHSKIPYKV-BGYRXZFFSA-N 453.587 2.743 0 1 JFAF C[C@@H]1CN(c2sc(CO)nc2-c2nc3ccccc3[nH]2)CCN1C(=O)Cn1cnc2cccnc21 143771130 GDZIMMMZJZDSBL-OAHLLOKOSA-N 488.577 2.661 0 1 JFAF Cc1cc(N2C[C@@H]3CN(C(=O)c4ccc(F)cc4-n4nccn4)C[C@H]3C2)nc(C(F)(F)F)n1 167272495 PPSDCYZIXKIKSW-ZIAGYGMSSA-N 461.423 2.732 0 1 JFAF COC(=O)CCn1c(=O)nc(Nc2ccc(OC(C)C)c(F)c2)n(Cc2ccc(C)cc2)c1=O 200513643 PHPQOSGTOXGNRQ-UHFFFAOYSA-N 470.501 2.995 0 1 JFAF O=C(OC1CCN(C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1)c1ccc(F)cc1 202158962 NGLIXWWMRNKGMN-QHCPKHFHSA-N 460.456 2.905 0 1 JFAF Cc1c([C@@H](O)CN2CCN(CCc3ccc4c(c3)C[C@@H](C)OC4=O)CC2)ccc2c1COC2=O 220575177 NBJYJIQNAXZXQI-NSYGIPOTSA-N 464.562 2.661 0 1 JFAF COc1ccc(-c2nc3c[nH]c(=N)[nH]c-3n2)cc1S(=O)(=O)Nc1ccc(Br)cc1 586948667 RNAFNGJJZGGXIK-UHFFFAOYSA-N 475.328 2.956 0 1 JFAF Cc1cc(Br)cc2nc(C3CCN(C(=O)NC4CCN(S(C)(=O)=O)CC4)CC3)[nH]c12 586955431 IFXNJQSKPHZSRP-UHFFFAOYSA-N 498.447 2.947 0 1 JFAF O=S(=O)(c1ccc2nc(-c3cc(I)ccc3F)[nH]c2c1)N1CCOCC1 587182095 DZMMUPKJNCVIMY-UHFFFAOYSA-N 487.294 2.995 0 1 JFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1c(N2CCOCC2)nc2ccccn2c1=O 587587166 GADVSJPVWNYFHX-GBXCKJPGSA-N 471.469 2.940 0 1 JFAF CO[C@H](CN1CCC2(CC1)CCN(C1=C(C)C(=O)O[C@H]1C)C2=O)c1ccc2c(c1C)COC2=O 1772574254 VVDFQWOZJBEUQN-LAUBAEHRSA-N 468.550 2.887 0 1 JFAF O=C(OCC1=C[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](O)[C@@H]1O)c1ccccc1 1772579504 WSNPCYLKPSKSLG-NGSHPTGOSA-N 488.492 2.956 0 1 JFAF CC(=O)N1CCc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(N[C@@H](C)CCO)nc2C1 1772585364 ZNZWGTYBKXCTLK-HNNXBMFYSA-N 475.540 2.890 0 1 JFAF CC(C)Nc1nc2c(nc1N1CCC(Oc3ccc(F)cc3F)CC1)CN(S(C)(=O)=O)CC2 1772640114 VQFOAKIXIWJRKV-UHFFFAOYSA-N 481.569 2.941 0 1 JFAF O=C1c2c(O)c(=O)ccn2N(C(c2ccc(F)c(F)c2)c2ccc(F)c(F)c2)[C@@H]2COCCN12 1911584411 PLLYIUIBQDGWKD-LJQANCHMSA-N 475.398 2.650 0 1 JFAF C[C@@H]1CC=C[C@@H]2C(=O)[C@H](C)[C@H](C)[C@@H]3[C@H](Cc4ccccc4)NC(=O)[C@]23[C@H](O)C=C[C@@](C)(O)C1=O 2356731832 FAWYVFPVBYQAHD-KBSCVPKZSA-N 465.590 2.634 0 1 JFAF CCC(=O)Nc1cccc(NC(=O)CSc2nnc(-c3ccc(NS(C)(=O)=O)cc3)n2C)c1 6532988 QFPRLMLLFHSCLG-UHFFFAOYSA-N 488.595 2.933 0 3 JFAF CCOC(=O)[C@]12Cc3c(cc(OC)c(OC)c3OC)[C@H]1N(CCC(=O)OC)C(=O)c1ccccc12 95566482 LRGLTCMJWYGLIS-BVAGGSTKSA-N 483.517 2.830 0 3 JFAF CCN1C(=O)C[C@@]2(C1=O)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1ccccc12 599881 LDPZHSDKQQSRSK-OAQYLSRUSA-N 459.271 2.787 0 1 JFAF Cc1oc2nc1C(=O)NCc1nc(cs1)C(=O)N[C@@H](C(C)C)c1nc(cs1)C(=O)N[C@H]2C 14615670 CRISVSOALHAQCE-XPTSAGLGSA-N 474.568 2.758 0 1 JFAF biogenic COC(=O)NCc1ccc2c(c1)CC[C@@H](C(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1)O2 28529931 PNDTYSVYFUUGGI-ZDXQCDESSA-N 467.566 2.503 0 1 JFAF CC(=O)N1CSC[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)c2ccnc3ccccc23)cc1)C(=O)O 29404358 OUDBZYOJSLKLJP-VXKWHMMOSA-N 492.557 2.520 0 1 JFAF NS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2)nc2c1CCC2 45210792 KIUWPPUQCLVAKW-UHFFFAOYSA-N 466.567 2.937 0 1 JFAF COc1cc2nc(N3CC[C@H](NC(C)=O)C3)nc(NCCc3ccc(O)cc3)c2cc1OC 82137014 GZSKVVMXOIABKA-KRWDZBQOSA-N 451.527 2.722 0 1 JFAF CC[C@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)C1CCCC1)CC3 82196480 OWRPDOWKQVXGOB-GOSISDBHSA-N 483.613 2.608 0 1 JFAF CCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3cc(C)on3)cc2OC[C@@H]1C 95690362 ILZDYFIBDLQWDD-ZMPRRUGASA-N 486.569 2.978 0 1 JFAF C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)Cc1cccnc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O 95734765 JSQMQZOUAVKGAV-AZLMFYNDSA-N 487.622 2.584 0 1 JFAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(C)=O)CC31CCN(C(=O)c2ccc3c(c2)OCO3)CC1 95867824 CNXBXNFKSPAOAI-OAQYLSRUSA-N 491.544 2.975 0 1 JFAF CC(=O)c1cn(CC(=O)N2C[C@H](F)[C@@H](N)[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc12 148261937 IOQPKPGRNQFFKL-NMNUPHIUSA-N 488.922 2.829 0 1 JFAF CC(C)(CN)CNC(=O)[C@H]1[C@H](C(=O)NCc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1 168435897 CKYVVFHKUHKNAC-WJFTUGDTSA-N 460.416 2.995 0 1 JFAF CCC[C@](C)(O)[C@H]1C[C@]23C=C[C@@]1(OC)[C@H]1Oc4c(OC)ccc5c4[C@]12CCN(CCN)[C@H]3C5 195507389 FPDPXKLLTMUGLJ-ATIWPWSVSA-N 454.611 2.796 0 1 JFAF CCC(F)(F)c1cnc2c(c1)N(C(=O)CN1C[C@@H](C)NC[C@@H]1CN1CCOC[C@H]1C)CC2(C)C 219026866 FGYXWHPIMSKBCD-QWFCFKBJSA-N 479.616 2.591 0 1 JFAF CC[C@H](C)[C@@H](C(=O)N[C@H]1C(=O)N[C@H](C(C)C)C(=O)N/C=C\c2ccc(cc2)O[C@@H]1C(C)C)N(C)C 238774610 XRIQPLRHCLACFW-KOQMQLNASA-N 486.657 2.792 0 1 JFAF CC1=C[C@@H](C)[C@H](O)[C@@H](O)C=CCCC=CC(=O)O[C@@H]1[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1 299807056 ONIDKDXFLVWLQZ-IPDVUVADSA-N 475.582 2.537 0 1 JFAF CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)NC[C@H](O)CC 299879372 KPKYJPYURKWONM-ZQQNNKCXSA-N 487.509 2.990 0 1 JFAF C[C@]12C[C@@H](O)[C@H]3[C@@H](C[C@@H](O)C4=Cc5nc6cccc7c6c(c5C[C@@]43C)CC7)[C@@H]1CC[C@]2(O)C(=O)CO 587215061 AAEFDQBWMDSJBH-BEUOKPTGSA-N 489.612 2.750 0 1 JFAF CCCCNS(=O)(=O)c1ccc2nc(CCOCCCOCCC(=O)OCC)[nH]c2c1 587567318 GKJKKMDIEPIBGM-UHFFFAOYSA-N 455.577 2.560 0 1 JFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(S(=O)(=O)NCC(=O)O)cc2)N1 587839279 GIPQOSGLWVYOFN-MGNBDDOMSA-N 457.321 2.575 0 1 JFAF CCOC(=O)C[C@@H]1N(C(=O)OCc2ccccc2)CC[C@]12N[C@H](C(=O)O)Cc1cccc(F)c12 962892836 FAYJDWRQYSXXNV-RLSLOFABSA-N 470.497 2.984 0 1 JFAF COC(=O)CCS(=O)(=O)CC[C@@]1(C)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963164996 AZZKSJBKCLBFML-RHSMWYFYSA-N 471.881 2.541 0 1 JFAF O=C1NC[C@H](CCC(=O)N2CCc3ccccc32)N2C[C@@H](NCc3cccc(Cl)c3)C[C@@H]12 2356835454 KSAXWTBAUNXOBI-FUDKSRODSA-N 452.986 2.740 0 1 JFAF CC(C)C[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 777285 JRKKLSUAPLHPRN-JWQCQUIFSA-N 492.620 2.555 0 1 JFAF COC(=O)C1CCN(Cc2ccc3c(c2)CN(C(=O)[C@H]2Cc4ccccc4O2)CCO3)CC1 11841121 BXFBFQBXFLYXNH-XMMPIXPASA-N 450.535 2.796 0 1 JFAF COc1ccc(S(=O)(=O)N[C@H]2CCN3C(=O)c4cc(-c5ccsc5)ccc4NC(=O)[C@@H]23)cc1 25176183 VTDNOTLBAAODQV-LEWJYISDSA-N 483.571 2.937 0 1 JFAF biogenic C/C(=C\CO[P@@](=O)(O)OP(=O)(O)O)CNC(=O)c1cccc(C(=O)c2ccccc2)c1 36330525 JMZZMGICUGUNEK-GXDHUFHOSA-N 469.323 2.820 0 1 JFAF in-vivo O=c1[nH]c2c(F)cccc2n1C1CCN(C2CCN(S(=O)(=O)c3ccccc3)CC2)CC1 45497076 SZMMDBAEOIFVNU-UHFFFAOYSA-N 458.559 2.959 0 1 JFAF N[C@@H](CC(=O)N1CCN2C(=O)N(c3cc(F)c(F)cc3F)C[C@@H]2C1)Cc1cc(F)c(F)cc1F 64454480 HJPLQNWHGXUABF-OLZOCXBDSA-N 486.416 2.934 0 1 JFAF CC[C@@H](COC)Nc1nc(NCCCCNC(=O)c2cnccn2)nc2cc(OC)c(OC)cc12 82118538 ATVPFTBRMCQJJN-INIZCTEOSA-N 483.573 2.896 0 1 JFAF C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)CC1CC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O 95726178 AWIKMMQKIFDKSX-LWUSATBJSA-N 450.601 2.747 0 1 JFAF COC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1C/C1=C/n1cnc2c(N)ncnc21)Oc1ccccc1 100833559 PZIVWEXKLFIBPR-VEJFIUGBSA-N 458.415 2.624 0 1 JFAF COc1nccc(-c2ccc3c(c2)CCn2c-3cc(OC[C@H]3COCCO3)nc2=O)c1Cl 142919478 GKJJFXZUNPOFRS-MRXNPFEDSA-N 455.898 2.985 0 1 JFAF Cc1cc(NC(=O)[C@H]2[C@@H]3C(=O)N(CCC(C)C)[C@@H](C(=O)NCc4ccccc4)[C@@]34C=C[C@@]2(C)O4)no1 169300134 KTRDUBAGADPKCC-RUMOEUNOSA-N 492.576 2.825 0 1 JFAF CC(=O)O[C@H]1C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]2C[C@@H]3O[C@H](O)[C@H](O)[C@]3(O)C(=O)[C@@]12C 255226099 LHXGNBASUYLJJT-MVAOLVNHSA-N 478.626 2.975 0 1 JFAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3ccc(S(N)(=O)=O)cc3[nH]2)c1 586929866 BSICRBJWOPROPA-UHFFFAOYSA-N 491.639 2.898 0 1 JFAF CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4nc(C)c(Br)cc4[nH]3)cc2)CC1 586956640 QSDVGKMEQNSHGM-UHFFFAOYSA-N 478.372 2.549 0 1 JFAF CC(=O)N[C@@H](CSCc1ccccc1)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 586971950 CBQCPPDSTPXGCO-NRFANRHFSA-N 474.608 2.694 0 1 JFAF Cc1c(NS(=O)(=O)c2ccc3nc([C@H](N)[C@H](C)F)[nH]c3c2)c(=O)n(-c2ccccc2)n1C 587126770 YNCMULWURDWBEM-KPZWWZAWSA-N 458.519 2.519 0 1 JFAF Cn1nc(-c2ccc(F)c(F)c2)cc1-c1nc2cc(S(=O)(=O)N3CCOCC3)ccc2[nH]1 587148205 GOPFFIZWPUHHSM-UHFFFAOYSA-N 459.478 2.930 0 1 JFAF Oc1nc(O)c(I)c(-c2nc3c(Cl)c(Br)cnc3[nH]2)n1 587181845 FQKVMAOXVKAWEL-UHFFFAOYSA-N 468.436 2.847 0 1 JFAF O=S(=O)(NC[C@H]1C[C@H]2CCN1C[C@H]2CN1CCN(c2ccc(F)cc2)CC1)c1cccs1 2356298010 LOYYGGTUIBLMPJ-WOIUINJBSA-N 478.659 2.698 0 1 JFAF CN[C@@H](CCO)Oc1ccc(CC[C@@H](O)CC(=O)CCc2ccc(O)c(OC)c2)cc1OC 2356360585 JITVBCJLUPSDDU-CJFMBICVSA-N 461.555 2.602 0 1 JFAF CC(=C[C@H](O)[C@@H]1OC(=O)C=C1C)CC[C@@H]1[C@](C)(O)C[C@H](O)[C@@H]2[C@@](C)(C(=O)O)CCC[C@]21C 2356638586 KBTVDHNXHONKLZ-ZWFLCHNESA-N 450.572 2.975 0 1 JFAF C[C@@H](NC(=O)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)O 2356859443 SUPPZMKSIYUTNV-YSJQGISDSA-N 479.658 2.953 0 1 JFAF CCOC(=O)Cn1nnnc1CN(Cc1cccs1)Cc1cc2cc(C)ccc2[nH]c1=O 925855 BXCYHDZNAVINAF-UHFFFAOYSA-N 452.540 2.650 0 3 JFAF O=C(C[C@H]1C/C=C\C[C@@H](Cc2ccc(F)cc2)C(=O)O[C@H](c2ccccc2)CNC1=O)NCCO 61948358 NZJHTYXCVOCKIO-PXKYFOGASA-N 482.552 2.850 0 3 JFAF CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CCNCC(C)C)OCO3 26950818 ZMTVBBUEAOOPAF-HHHXNRCGSA-N 491.544 2.596 0 1 JFAF CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CC(C)C 82236597 VDOCPECZEGUZIZ-VQTJNVASSA-N 479.021 2.766 0 1 JFAF CCOC(=O)/C=C/c1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2)cc1 84731575 HFSSRGLILUTZIF-JLHYYAGUSA-N 458.536 2.906 0 1 JFAF CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)Cc3ccc(F)cc3F)C4)cc2)CC1 95605259 LJJPWRSDNSQJKK-UHFFFAOYSA-N 480.519 2.777 0 1 JFAF O=C(C[C@@H]1CC[C@@H](NC(=O)CCN2CCCCC2)[C@@H](CO)O1)NCc1ccc(Cl)c(Cl)c1 95677217 LTXSPIFYGNBEMC-IOMROCGXSA-N 486.440 2.900 0 1 JFAF COCC(=O)N(C)C[C@@H]1Oc2cc(-c3ccc(C)cc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 95715464 HHUWVPUKASKKRS-MSYCTHLASA-N 490.622 2.535 0 1 JFAF CCCNC(=O)N1CC2(CN(Cc3ccccn3)C2)c2c(n(C)c3cc(OC)ccc23)[C@@H]1CO 95793878 MUWHFRILFIVEPY-QFIPXVFZSA-N 463.582 2.804 0 1 JFAF Cc1noc(C)c1NC(=O)Nc1cccc2c1O[C@H](CN(C)C)[C@@H](C)CN([C@H](C)CO)C2=O 95854687 FSBHEWOVAMDJNA-IQUTYRLHSA-N 459.547 2.717 0 1 JFAF O=C(C[C@H]1C=C[C@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1)N1CCC(Cc2ccccc2)CC1 95868941 ALYQGPHSYLUEOP-PZUNEJSGSA-N 484.618 2.521 0 1 JFAF Cn1cnc(S(=O)(=O)N2CCCCN3[C@H](C2)[C@@H](c2ccc(-c4ccccc4F)cc2)[C@@H]3CO)c1 95874769 OCCYCJPDBOZLNG-GIFXNVAJSA-N 484.597 2.840 0 1 JFAF COc1cccc(S(=O)(=O)N2CC[C@@H]3[C@H]2c2cc(Br)ccc2N[C@H]3CO)c1 95878388 YCWPBIGWSVCGMD-SNRMKQJTSA-N 453.358 2.996 0 1 JFAF CN(C)C(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]1N2C(=O)c1ccccc1 95881206 KPTJUAUFKIFHHY-JFTIXFDTSA-N 475.520 2.547 0 1 JFAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NC3CCC3)O[C@H]1CO2 95889197 NUNTXCOFTURKMO-CUWPLCDZSA-N 458.559 2.658 0 1 JFAF CN1C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2OC[C@@H]2O[C@H](CC(=O)O)CC[C@@H]21 95892411 NXHBPRWIGXRTJO-QSFXBCCZSA-N 494.953 2.996 0 1 JFAF O=C(C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@@H]2[C@@H](CO)O1)NC1CCCC1 95900283 LRZRSLNOFHOUJI-VTBBIAPYSA-N 486.590 2.931 0 1 JFAF COCCOCCOc1cnc(C(=O)Cc2ccc(F)c([C@]3(C)CCSC(N)=N3)c2)cn1 96172061 ZHGKGJAVAZTTTB-QFIPXVFZSA-N 462.547 2.750 0 1 JFAF C[C@@H](CS(=O)(=O)CC/C=C/Cn1ccc(=O)[nH]c1=O)c1ccc(F)c(OCC2CC2)c1 96172742 OUDSWQROXJFJTR-KZSQQDEKSA-N 450.532 2.629 0 1 JFAF COC(=O)c1cccc2c1CN(c1nc(-c3ccc(C(C)(C)O)nc3)cc3ncn(C)c(=O)c13)CC2 115625051 WRDBDSLFKYPYOE-UHFFFAOYSA-N 485.544 2.967 0 1 JFAF CN(CCOc1ccc2c(c1)[C@H](Cc1ccccc1)[C@H](N)CC2)S(=O)(=O)c1cnn(C)c1 143203958 IEPVEXPVIVIPPW-BJKOFHAPSA-N 454.596 2.719 0 1 JFAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(NC(=O)c4cc(Cl)ccc4F)nc23)N1 205036771 AHNNLAHFOYPQLX-RZNTYIFUSA-N 455.837 2.529 0 1 JFAF COc1ccc(C(=O)C2CCN([C@H]3CCN(Cc4nc5c(=O)ccccc5[nH]4)C3=O)CC2)cc1 205851705 NVYDBKBQXGPVQD-NRFANRHFSA-N 460.534 2.628 0 1 JFAF CS(=O)(=O)c1ccc(Cl)c(C(=O)NC[C@H](c2ccc(C(F)(F)F)nc2)N2CCOCC2)c1 207623539 QTUPIRSQULGAPF-QGZVFWFLSA-N 491.919 2.961 0 1 JFAF C[C@H](O)C(=O)N1CCN(Cc2cnc3cc(Oc4ccc(-c5ccn[nH]5)cn4)ccc3c2)CC1 215855209 GMMIFPKQJYIPCZ-KRWDZBQOSA-N 458.522 2.837 0 1 JFAF Cn1ccc(C2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5scnc45)cc3)CC2)n1 221278573 BQRZNNZRIOQAJM-UHFFFAOYSA-N 497.602 2.954 0 1 JFAF CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)cc1 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SRFYRSLPZWOLJW-HSZRJFAPSA-N 486.594 2.980 0 1 JFAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(F)cc(Br)c3[nH]2)[C@@H](C)O)cc1 586935729 GGIIMRYFKSBNLI-RFAUZJTJSA-N 458.309 2.874 0 1 JFAF CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5c[nH]c(=N)[nH]c-5n4)c3c2)cc1 586953507 OTQLKPBCTVRSDJ-UHFFFAOYSA-N 477.506 2.837 0 1 JFAF CN1C(=O)S/C(=C\c2cc(OCc3cnc([S@@](C)=O)nc3)c(O)cc2Br)C1=O 1857546473 BHYCERBZLOSLHP-QTENLBLKSA-N 484.353 2.927 0 1 JFAF CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1S(=O)(=O)C1CCCCC1 1857555144 ADZJIEUIYRWVJN-UHFFFAOYSA-N 481.434 2.733 0 1 JFAF C=CC(=O)N1CC(NC(=O)Cn2cc(C(=O)NCc3ccccc3)c3cc(Br)ccc32)C1 1857556766 UYUICJLVPDAAOJ-UHFFFAOYSA-N 495.377 2.847 0 1 JFAF C[C@H]1C[C@@H]2O[C@@](O)([C@H]1OC(=O)c1cccnc1)[C@@H](O)[C@@]1(C)CC[C@@H](O1)C(C)(C)C=C[C@@H](C)C2=O 2356337382 UQRHBUYDCRKKKW-PIZSUTNWSA-N 473.566 2.820 0 1 JFAF CN1C(=O)[C@@]23C[C@H]4C(C)(C)[C@@]5(C[C@]41CN2CC[C@@]3(C)O)C(=O)Nc1c5ccc2c1C=CC(C)(C)O2 606118 MLMCOAUMNMJPGN-OQVKESAUSA-N 477.605 2.917 0 1 JFAF biogenic Cc1cc(COc2ccc([C@@]3(N4CCN(C)CC4)C(=O)NC(=O)N=C3O)cc2)c2ccccc2n1 23247638 HNINPFHHNYDBSH-UHFFFAOYSA-N 473.533 2.771 0 1 JFAF Cc1ccccc1N1CCN(S(=O)(=O)C[C@]23CC[C@H](C[C@@H]2NC(=O)CC(C)(C)N)C3(C)C)CC1 28261005 YJWSYPIASIIWKG-LIXHSBQKSA-N 490.714 2.885 0 1 JFAF CCS[C@@H]1[C@H](SCC)[C@@H](Cn2cc(-c3ccc(C)cc3)nn2)O[C@H]1n1ccc(=O)[nH]c1=O 53243640 BUIBTNSUZNGOEC-CWJKEVGVSA-N 473.624 2.945 0 1 JFAF CCCCC(=O)Nc1ccc(-n2cnn(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)c2=O)cc1 72176864 VJFQOCRSPASBRQ-XMMPIXPASA-N 497.506 2.620 0 1 JFAF CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(OCC4COC4)c3c2)c1F 72180055 APTNUPITDYQLOH-UHFFFAOYSA-N 481.481 2.665 0 1 JFAF CC[C@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)N1CCCC1)CC3 82201221 KTDZLHJJIAQQJV-INIZCTEOSA-N 480.569 2.721 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2OC[C@H](C)NC[C@H]1C 95688872 CPSLRTTUHRJLDR-IEGUWTFLSA-N 475.611 2.889 0 1 JFAF COc1ccc(-c2ccc3c(c2)O[C@H](CN(C)C(C)=O)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 95708589 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NC1=N[C@@]2(c3cc(NC(=O)c4ccc(F)cn4)ccc3F)CN(c3ncc(F)cn3)C[C@H]2CS1 225744383 RNPOMBJFPXUWGB-YTEVENLXSA-N 485.495 2.934 0 1 JFAF CC(C)C[C@@H](C(=O)N[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N/C=C/c2ccc(cc2)O[C@H]1C(C)C)N(C)C 238761841 IKNRRPUYVHYMCS-SFRDWEITSA-N 486.657 2.792 0 1 JFAF O=C(c1ccc2nc([C@@H]3CCCN3C(=O)Nc3ccc(F)cc3)[nH]c2c1)N1CCN(CCO)CC1 587167040 FYNSAGOCELIHFD-QFIPXVFZSA-N 480.544 2.821 0 1 JFAF CCOC(=O)C[C@@]1(c2cccc(S(=O)(=O)N(C)C)c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587447911 GFZGYKIIMKNWRT-JPYJTQIMSA-N 459.520 2.542 0 1 JFAF CNc1nc(C(F)(F)F)c(-c2nnc(SCc3cn(Cc4cnc(C)nc4N)nn3)o2)s1 653746412 MEOPZEAWJBUJNK-UHFFFAOYSA-N 484.493 2.866 0 1 JFAF COC(=O)C(=O)C[C@@]1(c2cc(C)on2)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963186260 UQXJZLHDNPMACF-SCLBCKFNSA-N 460.792 2.630 0 1 JFAF Cc1nccn1CC(=O)N[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1 1857619110 ATYAMWSVXCZUIS-ZDUSSCGKSA-N 487.919 2.727 0 1 JFAF COc1cc([C@H]2Oc3cc(OCCO)c4c(c3C[C@@H]2O)CCc2cc(O)ccc2-4)c(O)c(OC)c1O 2356698547 BFUNUUWUEWDTCM-AFMDSPMNSA-N 496.512 2.994 0 1 JFAF CC[C@H](O)CC[C@@H](C[C@H](CCc1cc(OC)c(O)cc1C1=CCNC(N)=C1)OC(C)=O)OC(C)=O 2356873509 YHEJWTOBSFATRF-FKBYEOEOSA-N 490.597 2.925 0 1 JFAF CCC(=O)N1C[C@]2(CC(c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)=NO2)C[C@@H]1C(N)=O 13478798 FKBRYDYEOUKGIF-YKSBVNFPSA-N 484.940 2.717 0 3 JFAF COc1ccc2c(c1)CCN1C(=O)[C@H]3CCC[C@@H]([C@@H]21)N3S(=O)(=O)Nc1ccc(Cl)nc1 13681466 KSWUGODYBAZZFD-NLWGTHIKSA-N 462.959 2.763 0 1 JFAF Cc1ccc(C2=C(OCC(=O)[C@H](CC(=O)O)NC(=O)OCc3ccccc3)COC2=O)cc1 27523359 VRFVJOGUCJYUJE-SFHVURJKSA-N 453.447 2.618 0 1 JFAF COC(=O)[C@@H]1C[C@]2(CN1C(=O)OC(C)(C)C)Nc1cc(OC)c(-c3cnco3)cc1C(=O)N2C 28529574 PFRWTUNRAYXAMT-HJPURHCSSA-N 472.498 2.726 0 1 JFAF COc1ccc(-c2cc3c(c(=O)o2)C(=O)[C@H]2[C@](C)(O3)[C@@H](O)C[C@H]3[C@@](C)(CO)[C@@H](O)CC[C@@]32C)cc1 28759538 RFFLZGNLGAQYOY-QTDGEWGBSA-N 484.545 2.806 0 1 JFAF Cc1cc(COc2ccc(C(=O)NCC3(C(C)C)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1 28892572 NRIFANAMCHKQRL-UHFFFAOYSA-N 474.517 2.860 0 1 JFAF CCOc1ccccc1-c1nc(C(=O)N[C@@H](COCc2ccccc2)C(=O)N2CCNCC2)cs1 82074525 RLEKBJWTXXLUTO-NRFANRHFSA-N 494.617 2.956 0 1 JFAF COCC(=O)N[C@@H]1CCN(c2nc(NCc3cccs3)c3cc(OC)c(OC)cc3n2)C1 82119882 VNNOJBKZEWRGOB-CQSZACIVSA-N 457.556 2.662 0 1 JFAF CCOc1ncc([C@@H](C)Nc2nc(N3CCN(C(C)=O)CC3)nc3c2CN(C(C)C)C3=O)cc1F 84619798 LBGUGHRCONFPLR-OAHLLOKOSA-N 485.564 2.615 0 1 JFAF COCC(=O)N1CC2(C1)CN(Cc1cc(F)ccc1F)[C@H](CO)c1[nH]c3cc(OC)ccc3c12 95868655 QDRCSIOLLYHGMD-OAQYLSRUSA-N 471.504 2.730 0 1 JFAF Cc1cnc(-c2nc(C)nn2-c2cc(N3CC(c4nc5ccccc5n4C)C3)nc(C)n2)cn1 143103957 JOXPFBFNJLVXON-UHFFFAOYSA-N 452.526 2.930 0 1 JFAF CC(=O)O[C@@]12C=C(C)[C@@H]([C@@H](C)C1)[C@@H]1C(=O)N(OCCCN3CCN(c4ccccc4)CC3)C(=O)[C@@H]12 169371045 TWMICGSNKYQXQR-QZFLLOCVSA-N 481.593 2.649 0 1 JFAF CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(F)c(F)cc2[nH]1 586938114 UVDXXFFXZQFULN-CQSZACIVSA-N 463.915 2.949 0 1 JFAF Cc1c(NS(=O)(=O)c2ccc3nc([C@H](N)[C@@H](C)F)[nH]c3c2)c(=O)n(-c2ccccc2)n1C 587126771 YNCMULWURDWBEM-KZULUSFZSA-N 458.519 2.519 0 1 JFAF CN(C(=O)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)[C@@H]1CS(=O)(=O)C[C@H]1O 1772588329 DRWZFNGGKFBHOU-QZTJIDSGSA-N 481.452 2.671 0 1 JFAF CC1=C[C@@]23C(=O)[C@@H](C=C(CC(=O)O)[C@H](CC(=O)O)[C@]2(O)[C@@H]1CC(=O)O)[C@@H]1[C@H](C[C@H]3C)C1(C)C 2356330247 PYEOPUBSVAACES-HCBBRNTQSA-N 460.523 2.758 0 1 JFAF CO[C@@H]1C=C[C@H](O)C[C@H](O)CC=CC=C[C@H](O)CC=CC=CC(=O)O[C@@H](C)CCC[C@@H]1O 2356715927 WZDPGEFEZSUJAT-WBCRQVGVSA-N 450.572 2.512 0 1 JFAF CCO[C@@H]1[C@@]23NC(=O)[C@@]4(CCCN4C2=O)C[C@H]3C(C)(C)[C@]12C(=O)Nc1c2ccc2c1C=CC(C)(C)O2 2356793673 HKMKYNPGWDNTBA-QDGLYOHGSA-N 491.588 2.755 0 1 JFAF C[C@H](C(=O)NCCN1CCCC1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3ccccn3)[C@H](C)[C@@H]2[C@H]1O 2356844569 NWQJXWSOYJQUAC-VAYJKJGFSA-N 470.658 2.851 0 1 JFAF O=C1[C@H]2[C@@H](C(=O)N1c1ccccc1)[C@@H](C1CC1)N1C(=O)CN(CC3CC3)C(=O)[C@@]21Cc1ccccc1 61688085 FKZLAYIJSQXCEG-DOUCHOMGSA-N 483.568 2.647 0 3 JFAF CCCCN(C=O)c1c(CC)nc2ccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)cn12 61903775 JZBPLRPZLPRGOB-UHFFFAOYSA-N 451.527 2.851 0 3 JFAF CC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 765395 BGLVMSYYZMAOBC-AVRDEDQJSA-N 472.630 2.830 0 1 JFAF CCCCCCC1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)NCCOCCO 4212703 OCECZMHXEYTENN-VQTJNVASSA-N 452.548 2.851 0 1 JFAF CCOP(=O)(CC(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)N[C@@H](CO)[C@H](C)CC)OCC 4500102 UERUXVBMIPSSTB-GBAJDQEWSA-N 498.557 2.962 0 1 JFAF NCc1cccc(NC(=O)CN2CCCC[C@H](NC(=O)COc3ccc4ccccc4c3)C2=O)c1 13588686 KYUQDEXJRVERPD-DEOSSOPVSA-N 474.561 2.813 0 1 JFAF COCCC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)c1=O 25217870 DZXQJTUZFPERLX-CABCVRRESA-N 499.511 2.650 0 1 JFAF biogenic O=C([C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@@H]2C(=O)N2CCCC2)c1)N1CCCCCC1 27521263 FWLSKPGEQDJXHS-BJKOFHAPSA-N 494.636 2.921 0 1 JFAF Cn1cc(-c2ccc(O)cc2)cc(NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)c1=O 29128647 ZNBSWNJGFHGISJ-UHFFFAOYSA-N 460.494 2.665 0 1 JFAF Cc1cc(C)c2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@@H](C(C)C)C(=O)N2 82165679 JQUZVKMLCSRVIK-GVXSCFBNSA-N 496.652 2.896 0 1 JFAF Cc1cc(C)c2c(c1)C(=O)N([C@@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@@H](C(C)C)C(=O)N2 82165682 IVMCLONRQZJXCX-GMAHTHKFSA-N 472.630 2.585 0 1 JFAF COCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@@H]1C 95679919 DPXQKSZBFMAGAY-YDIMBITNSA-N 497.592 2.918 0 1 JFAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(Cc2cncnc2)C[C@@H]1C 95690975 SADWOVYOXJOVIV-RHGYRFJNSA-N 481.597 2.831 0 1 JFAF O=S(=O)(c1ccc(F)cc1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4cncnc4)cc3)[C@@H]2C1 95877269 RKMNLHXHBJLNPW-GVAUOCQISA-N 482.581 2.896 0 1 JFAF O=C(C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@@H](CO)O1)NCC1CC1 95899987 TYQFRAHFUDYSNU-QSOCRCLWSA-N 490.553 2.537 0 1 JFAF O=C(Nc1ccc(F)cc1)N[C@H]1CC[C@@H](CCNS(=O)(=O)c2cccc(Cl)c2)O[C@H]1CO 95904873 XCGQTSQKFVBIMC-IHPCNDPISA-N 485.965 2.878 0 1 JFAF Cc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CCn3cc(-c4ccccc4F)nn3)O[C@H]2CO)cc1 95907698 UQNSPHZOCFKNMB-HYVJGQCMSA-N 474.558 2.670 0 1 JFAF C[C@@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C 118915463 RFDAIACWWDREDC-SWFWBPFXSA-N 465.631 2.565 0 1 JFAF endogenous,in-man Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCNCC2(CC2)C1 169699354 BYSWYVAHHSAIGJ-UHFFFAOYSA-N 459.526 2.846 0 1 JFAF COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc([C@H](OC)c3ccccc3)cc21 219023013 KRJJPVPEYPGKSM-RQBNJVACSA-N 452.599 2.750 0 1 JFAF COC(=O)CCCCCNC(=O)c1ccc(NC(=O)C(=O)c2ccccc2NC(C)=O)cc1 473122493 SJMVPTALAWSUTM-UHFFFAOYSA-N 453.495 2.930 0 1 JFAF CCOC(=O)[C@H](OC(=O)c1cnn(C)c1)[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587581737 MDFYRWMCCGCLOD-ZHRMCQFGSA-N 466.446 2.635 0 1 JFAF C[C@H](CO)n1cc(C(=O)c2cncc(NC(=O)Cn3cc(C(F)(F)F)nn3)c2)c2cncc(F)c21 1772571485 QZPYQTRWBJMZDO-LLVKDONJSA-N 491.405 2.604 0 1 JFAF CC(=O)N[C@@H](c1nnc(C[C@H]2SC(=O)NC2=O)o1)c1nc2ccc(-c3ccc(F)nc3)cc2o1 1772580773 CQSRTSAQLLUAAH-RHSMWYFYSA-N 482.453 2.532 0 1 JFAF N=C(N)Nc1ccc(C(=O)Oc2cc(F)c(CC(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(F)c2)cc1 1772593932 UIEZZGBGVSZNGO-NRFANRHFSA-N 496.470 2.844 0 1 JFAF CC(C)(C)OC(=O)N1CC[C@H](C(=O)Nc2cc(Cn3c(=O)nc(O)c4ccccc43)cnc2F)C1 1772597662 ZZFIQKPNOYYXIV-HNNXBMFYSA-N 483.500 2.880 0 1 JFAF CCOC(=O)c1cccc(NC(=O)CSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)c1 1772635060 MWTVSLUMNAURBX-UHFFFAOYSA-N 492.561 2.560 0 1 JFAF CSc1nc(=NC(=O)NS(=O)(=O)Oc2ccc(Cl)cc2Cl)n2nc(C3CC3)cc2[nH]1 1857603267 BRYQNVCKCZHDQY-UHFFFAOYSA-N 489.366 2.898 0 1 JFAF CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@](C)(O)[C@](C)([C@H](CC2=CC(=O)OC2)OC(C)=O)[C@@H]2CCC=C(C)[C@@]12C 2356337181 RPLOTRILOONHRJ-HEDBTDJHSA-N 492.565 2.788 0 1 JFAF CCOc1ccccc1C1=NO[C@H](c2ccccc2OC)[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4153987 CIQPHZMGQUSKLS-OZWPHOJSSA-N 451.523 2.923 0 1 JFAF O=C(Nc1cccc(C(F)(F)F)c1)O[C@@H]1CO[C@@H]2[C@@H](NS(=O)(=O)Cc3ccccc3)CO[C@@H]12 25226568 XUTBDRAMEBIAOF-MANSERQUSA-N 486.468 2.908 0 1 JFAF biogenic Cn1cnc(S(=O)(=O)N[C@H]2Cc3cc(-c4ccccc4)ccc3N(Cc3cncn3C)C2)c1 28821883 KCQYCWYGGYWFMJ-NRFANRHFSA-N 462.579 2.730 0 1 JFAF COc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1ccc(CNC(=O)[C@H](C)N)s1 40913921 HAIVUPRJVLMSPN-LBPRGKRZSA-N 481.500 2.855 0 1 JFAF CC(C)[C@@H](NS(=O)(=O)c1ccc2sc3cc(NS(C)(=O)=O)ccc3c2c1)C(=O)O 43024835 JUTPKTDNWMOAGF-QGZVFWFLSA-N 456.567 2.814 0 1 JFAF O=C(Nc1cccc(-c2cn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)cn2)c1)c1ccccc1 58661056 OCVGIISTWVVLJA-XUVXKRRUSA-N 459.395 2.560 0 1 JFAF in-vitro CCCCOC(=O)COC(=O)[C@H](C)NC(=O)c1csc(-c2cc(OC)cc(OC)c2)n1 82083849 XEZXACIXAJNVNY-ZDUSSCGKSA-N 450.513 2.832 0 1 JFAF CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3c(N)cccc3Cl)Cc3ccccc3C2)CC1 95582091 PMWOLIZDAYCIGC-UHFFFAOYSA-N 491.057 2.547 0 1 JFAF O=C(Cc1ccccc1)NCCCOCCOCCOCCCNC(=O)Cc1ccccc1 95597242 WLRZYYWLJMQHDM-UHFFFAOYSA-N 456.583 2.534 0 1 JFAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)c1ccccc1)[C@@H](C)CO2 95693083 JFYAEFCKASRCBE-AXHZCLLHSA-N 497.592 2.918 0 1 JFAF C/C=C/c1ccc2c(c1)O[C@H](CN(C)CC1CCOCC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O 95733050 PJAYKLYFYLNPHZ-WMANONNTSA-N 466.644 2.847 0 1 JFAF CCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccc(Cl)c(Cl)c2)O1 95885053 KTIIGSJBAKRYSM-IHETXDGRSA-N 460.358 2.661 0 1 JFAF COC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4ccccc4OC)cc3C(=O)N2C)O1 95889281 QSNLQVHUKDLDQK-BPXKWBHBSA-N 468.506 2.891 0 1 JFAF CCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4cscn4)cc3C(=O)N2C)O1 95892455 CNAOMAMVVWVAJK-CVAIRZPRSA-N 472.567 2.692 0 1 JFAF FC(F)c1nc2ccccc2n1-c1nc(N2C[C@@H]3CC[C@@H](C2)O3)nc(N2C[C@H]3CC[C@H](C2)O3)n1 101336388 QHOFEIMPDKZGDB-RUPPMWDTSA-N 469.496 2.883 0 1 JFAF CC(C)(C)c1nc(COc2ccc3c(c2)CCn2c-3cc(OC[C@@H]3COCCO3)nc2=O)no1 142986756 WVXXBOGIESBOAV-KRWDZBQOSA-N 468.510 2.520 0 1 JFAF CCCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)C[C@H](C)O3)cc1 206064274 KALWEJGAWOZREZ-NAANKXHRSA-N 462.970 2.722 0 1 JFAF O=C(O)CNC(=O)C1=C(O)CCN(Cc2ccc(Oc3ccc(C(F)(F)F)cc3)nc2)C1=O 208153244 MAFMWJKAULBMHC-UHFFFAOYSA-N 465.384 2.638 0 1 JFAF COC(=O)c1ccc2nc([C@@H](NS(=O)(=O)c3ccc(CNC(C)=O)cc3)C(C)C)[nH]c2c1OC 586933119 MWIPHBFXXBROCD-IBGZPJMESA-N 488.566 2.670 0 1 JFAF N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2ccc(-c3nc4ccccc4s3)cc2[nH]1 587225257 OHIQEVBPCSKGHF-SWLSCSKDSA-N 467.507 2.664 0 1 JFAF CN(C(C)(C)C(=O)NC1[C@H]2CC3C[C@H]1CC(C(N)=O)(C3)C2)S(=O)(=O)c1cccc(Cl)c1 653787765 VRMDRMGHQHWMOU-UAASOLKGSA-N 468.019 2.536 0 1 JFAF Cc1c(C(=O)N2CCC3(CC2)C[C@@H]3c2nnc(-c3ccccc3)o2)cnn1-c1nc(=O)c2cccn2[nH]1 1857602557 JIVYXXPAOLWMFX-LJQANCHMSA-N 496.531 2.977 0 1 JFAF COC1=C(CO)C(=O)OC1=C1OC2=CCCN3[C@H]([C@H](O)CC4CCCCC4)CCC[C@@H]3[C@H]2[C@H]1CO 2356326676 ZLBCECLNKDCOIN-HRPWZWGESA-N 489.609 2.745 0 1 JFAF O=C(Nc1cccc(C(F)(F)F)c1)O[C@@H]1CO[C@@H]2[C@H](NC(=O)c3ccc4c(c3)OCO4)CO[C@@H]12 2356815036 CNXCQUWHDVQKEQ-AXUOBQJMSA-N 480.395 2.947 0 1 JFAF CNC(=O)c1cc2c(Oc3ccc(/C=C/C(=O)NCCN4CCOCC4)cc3)cncc2s1 13864428 QWJGUZRSOSDRAN-QPJJXVBHSA-N 466.563 2.910 0 1 JFAF COc1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1NC(=O)[C@H](C)NC(C)=O 27180064 VIGAJETUCIJZTC-ZETCQYMHSA-N 481.399 2.655 0 1 JFAF CC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccccn1 27330393 XOOLYFKEZMFYKD-RTWAWAEBSA-N 468.554 2.503 0 1 JFAF O=C(O)CN1C(=O)[C@@H](N[C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)O)CCc2ccccc21 29390040 WKNDKOZNFFZORF-SFTDATJTSA-N 497.548 2.559 0 1 JFAF CC(C)S(=O)(=O)N1CCN(c2cnn(-c3cccc(F)c3)c(=O)c2O[C@@H]2CC[C@@H](F)C2)CC1 66066240 IIYRCYKWLXYHME-IEBWSBKVSA-N 482.553 2.501 0 1 JFAF C/C=C(/CO)C(=O)O[C@@H]1Cc2c(c(-c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)OC1(C)C 85595269 RBBADOBWHMYJAS-PJRFCNAJSA-N 482.485 2.927 0 1 JFAF biogenic,in-vitro CCCNC(=O)C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@@H](CO)O1 95900929 XRZWMSINEDMJNA-DLBBVRJLSA-N 478.542 2.537 0 1 JFAF COC(CCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)OC 116880293 LIWZXUWAEHOPHY-BGYRXZFFSA-N 460.619 2.603 0 1 JFAF Cc1nn(C)c(C)c1NS(=O)(=O)c1cc(F)c(-c2ccnc(N3CCNCC3)c2)cc1F 117304910 RPRVKMUKWQSFNP-UHFFFAOYSA-N 462.526 2.588 0 1 JFAF COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1N 139484606 TWDPUOBVKZYWCL-HOTGVXAUSA-N 450.543 2.733 0 1 JFAF CC(C)(O)[C@@H]1CC(=O)[C@]2(C)[C@H](CC[C@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]432)[C@]1(C)[C@@H](O)CC(=O)O 257508764 OZOFRBKHLATMMU-XZSXZKIHSA-N 490.549 2.640 0 1 JFAF endogenous,in-man CSc1nc2ncnc(NCC(P(=O)(O)O)P(=O)(O)O)c2cc1-c1ccccc1 299825360 CHHCOXBOQMCBLF-UHFFFAOYSA-N 456.357 2.507 0 1 JFAF CCCCO[C@@H]1C[C@@H](C(=O)NCCC#N)N(C(=O)[C@H]2CCCN2C(=O)OCc2ccccc2)C1 299879655 LALZJBZHINAEER-VSKRKVRLSA-N 470.570 2.604 0 1 JFAF C[C@]12Cc3c(nc4cccc5c4c3CC5)C=C1[C@H](O)C[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@H]1CC[C@]2(O)C(=O)CO 587215071 AAEFDQBWMDSJBH-SJFFSSERSA-N 489.612 2.750 0 1 JFAF COc1ccc(NS(=O)(=O)c2ccc3nc(CC[C@@H](N)C(=O)OC(C)(C)C)[nH]c3c2)cc1 587256212 ZXWMIAULIGPCDE-QGZVFWFLSA-N 460.556 2.974 0 1 JFAF CS(=O)(=O)N(c1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1)S(C)(=O)=O 587608944 TZPXYRLXNXRDCP-KNQAVFIVSA-N 489.527 2.821 0 1 JFAF CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@H]1c1ccc(F)c(C)c1 962046443 RAIFTKKNJJZLEJ-GSDHBNRESA-N 489.547 2.915 0 1 JFAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]12C=C(CN1CCCCC1)OCC2=O 963136002 CUTUOQMYEMFWPC-KSFYIVLOSA-N 463.556 2.554 0 1 JFAF C[C@@H](CCC(=O)N[C@@H](CO)C(=O)O)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356866959 VPSFDZRJFSTXCJ-GKPLCGKNSA-N 479.658 2.955 0 1 JFAF COc1cc(C(c2cc(OC)c(OC)c(OC)c2)N2C(=O)CC[C@H]2C(=O)O)cc(OC)c1OC 5922943 ROGSCYHMBANZDZ-HNNXBMFYSA-N 475.494 2.903 0 1 JFAF CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C 13450045 QIBCNTBFHAAXOX-ZNMIVQPWSA-N 465.513 2.799 0 1 JFAF CC(C)(Oc1ccc(F)cc1Cl)C(=O)NC1[C@H]2CC3C[C@@H]1CC(S(=O)(=O)CC(N)=O)(C3)C2 28883197 PEERJNNYPXHLDJ-XSYQIDFDSA-N 486.993 2.600 0 1 JFAF Cc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)N1CC(=O)C[C@H]1C(=O)N(C)C 40409216 BTXQLIVAQDBTSH-DEOSSOPVSA-N 476.577 2.919 0 1 JFAF CNC(=O)c1ccc(O[C@@H](C)C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]2C)c2cccnc12 45254478 WRUJNGZEAXMDHO-MSOLQXFVSA-N 460.534 2.735 0 1 JFAF COc1cc([C@@H]2c3cc4c(cc3[C@@H](CCN(C)N(C)C)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O 87626909 BOPRQFRLRZKNHA-PQKADMFESA-N 484.549 2.955 0 1 JFAF C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(C)(=O)=O)ccc2O[C@@H]1CN(C)CC1CCCCC1 95821650 HMWVOJUROSTQGR-AXHZCLLHSA-N 495.686 2.719 0 1 JFAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccccc2)O1)NCc1ccccc1F 95885839 RXGXOOUJCCVMIE-DWQJTFDBSA-N 471.529 2.673 0 1 JFAF COc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c3cccnc3n(Cc3ccccc3)c1=O)=N2 101055695 KPDDIYUZOMDXBX-UHFFFAOYSA-N 462.487 2.529 0 1 JFAF O=c1nc2n(c(O)c1[C@@H](c1ccc(F)cc1)c1c(O)nc3n(c1=O)CCCS3)CCCS2 101491176 YRBNCXOMAOHMQS-ZDUSSCGKSA-N 474.539 2.522 0 1 JFAF CC1CCN(C(=O)[C@@H](CCn2cccc2C#N)NS(=O)(=O)c2ccc3[nH]ccc3c2)CC1 115086862 CGOUBPVACQVQHZ-JOCHJYFZSA-N 453.568 2.837 0 1 JFAF CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CCC(O)CC4)cn3)nc2n1C1CCCC1 117724524 AWTFUZMFEHLPRC-UHFFFAOYSA-N 477.569 2.984 0 1 JFAF COc1cc(CNC(=O)[C@@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)NCCCCN2CCCC2)C32CC2)ccn1 168369345 GVAKNVWYDBGEBB-IRMYBRCSSA-N 452.599 2.527 0 1 JFAF CNC(=O)c1cc(OCCOC)ccc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1 169701835 SDNMISUXDIFLAO-UHFFFAOYSA-N 463.498 2.525 0 1 JFAF CCOC(=O)[C@H](CCc1ccccc1)[S@](=O)[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@H]21 169726721 UOQBBOUITFIGTK-QTODAKSFSA-N 463.596 2.932 0 1 JFAF Cc1cc2c(-c3nc4c(c(C5(S(C)(=O)=O)CCC5)n3)OC[C@@H]3COCCN43)cccc2[nH]1 218290171 BNEOYPNTNIWGJE-HNNXBMFYSA-N 454.552 2.955 0 1 JFAF Cc1ccc(C(=O)N2C[C@@H](C)OC[C@H]2Cc2cc(-n3ccnn3)ccc2F)c(-n2nccn2)c1 222056241 BLNLRXMYYDRXJH-YLJYHZDGSA-N 461.501 2.768 0 1 JFAF CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@]2(O)CC[C@]3(O)[C@H]4C[C@@H]5O[C@@]56CCCC(=O)[C@]6(C)[C@@H]4CC[C@@]32C)C1 257502606 OILCCDVXJXTPHF-SMSAIWQVSA-N 488.621 2.978 0 1 JFAF endogenous,in-man CC(C)c1noc(N2CCN(c3ncc(OCc4ccc(S(C)(=O)=O)cc4F)cn3)[C@H](C)C2)n1 299828741 HCOCJWJTYDDBRV-OAHLLOKOSA-N 490.561 2.820 0 1 JFAF CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc3c(cc2[nH]1)NC(=O)CC3 586934447 BTPDUYQGBJGCOA-OAHLLOKOSA-N 496.998 2.555 0 1 JFAF O=C(O)Cn1cc(I)c(-c2nc3ncc(Br)c(Cl)c3[nH]2)n1 587184878 GSJPTLNINKGRNH-UHFFFAOYSA-N 482.463 2.927 0 1 JFAF C[C@@H](C(=O)NC1CC1)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(C)O)c3F)C2)cc1 1772603920 GOVVCTUSXVDACE-DNVCBOLYSA-N 458.534 2.805 0 1 JFAF COC(=O)C1=C(CN2CCOCC2)NC(c2nccs2)=N[C@]1(C)c1ccc(F)c(Cl)c1 1857602310 YENLKMPVUICIFW-OAQYLSRUSA-N 464.950 2.960 0 1 JFAF CNCCOC(=O)C=C1CC[C@@H]2[C@@H]([C@@H]1C)[C@H](O)C[C@H]1[C@@](C)(C(=O)OC)[C@@H](OC(C)=O)CC[C@]21C 2356398223 WRJOCQMOVOLQJC-SXEINNETSA-N 479.614 2.630 0 1 JFAF COc1ccc([C@@H]2C[C@H](C(F)(F)F)N3NC=C(C(=O)NCc4cccnc4)C3=N2)cc1OC 104007914 LMEDEUAVIDQHLD-QFBILLFUSA-N 461.444 2.894 0 3 JFAF CCOc1ccccc1C1=NO[C@H](c2ccc(OC)cc2OC)[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4296800 NKPXOCATCVLYCS-DQXHVOOISA-N 481.549 2.931 0 1 JFAF COc1cc(OC)c([C@@H]2OC(=O)[C@H]3[C@@H]2C(=O)O[C@H]3c2cc(OC)c(OC)cc2OC)cc1OC 5808591 GOFDMRDWBWJFJM-CMOCDZPBSA-N 474.462 2.867 0 1 JFAF CN1C(=O)N(C)C(=O)C2(CC=C3[C@H](CCC4=Cc5c(cnn5-c5ccncc5)C[C@@]43C)O2)C1=O 13651629 WCNXIMCPTLJZAD-RDPSFJRHSA-N 459.506 2.511 0 1 JFAF C[C@H]1CCC/C=C/[C@@H]2C[C@H](OC(=O)CCC(=O)O)C[C@H]2[C@H](OC(=O)CCC(=O)O)/C=C/C(=O)O1 26989080 FQORATIVDWCNFI-MHZVUYPHSA-N 480.510 2.794 0 1 JFAF O=C(O)CCN1CSC(=S)N(CCCCCCN2CN(CCC(=O)O)CSC2=S)C1 28569637 YIUKCZNMMFMNFX-UHFFFAOYSA-N 494.730 2.598 0 1 JFAF COc1cc2c(cc1OC)CN1C(=O)N(CCC(=O)NCCc3c[nH]c4ccccc34)C(=O)[C@H]1C2 43746857 MWSDEALGTWVXDM-OAQYLSRUSA-N 476.533 2.623 0 1 JFAF biogenic O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCCC2)CC1 49071629 GQJSTPCFKFQKRE-OAQYLSRUSA-N 450.988 2.715 0 1 JFAF OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4ccsc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O 66076190 FSUWZLJXJGMCFM-QSWMPLQWSA-N 453.969 2.631 0 1 JFAF NS(=O)(=O)c1nnc(N(Cc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)s1 71295692 NHYYSGWJWSRRPG-UHFFFAOYSA-N 479.392 2.888 0 1 JFAF COc1ccc(-c2cc(C(=O)N3CCc4ccccc4C3)no2)cc1S(=O)(=O)N1CCOCC1 71928044 QTYDMLWRVZZNKD-UHFFFAOYSA-N 483.546 2.570 0 1 JFAF COc1cc(-c2nc(NCc3ccccc3)ncc2C(=O)NCCNC(C)=O)cc(OC)c1OC 82144891 INUDFQRBHUSYAC-UHFFFAOYSA-N 479.537 2.647 0 1 JFAF Cc1nc(N2CCN(S(C)(=O)=O)CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12 84616758 CXCWGEQMQXGNLO-UHFFFAOYSA-N 489.985 2.691 0 1 JFAF CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N(C)C)c1ccc(C)nc1 84653899 SEIOOUSSRQKIBP-FDUHJNRSSA-N 462.594 2.676 0 1 JFAF CN(C)C(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)NCc4ccccc4)cc3C(=O)N2C)O1 95893222 IOGMTQBPALZMTJ-LSWJPFSZSA-N 480.565 2.867 0 1 JFAF Cc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CCn3cc(-c4cccc(F)c4)nn3)O[C@H]2CO)cc1 95905230 DVIGMZYSDFWLIC-RRPUWOKSSA-N 474.558 2.670 0 1 JFAF NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1OCC[C@@H](O)CO 95920681 HNTGGMMWHHPHAE-LLVKDONJSA-N 478.233 2.534 0 1 JFAF in-vitro Cn1cc(S(=O)(=O)NCc2cccc([C@@H](Cc3ccccc3)CN3CCOCC3)c2)cn1 114247934 FMXDGIFSBYAIOK-QHCPKHFHSA-N 454.596 2.557 0 1 JFAF CO[C@@H]1COCC[C@@H]1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2C[C@@H]3C[C@H]2CN3c2ccnc(Cl)c2)C1 150227350 FHIIOVUYJXIXRB-WSMPKYOYSA-N 475.033 2.867 0 1 JFAF O=C(Nc1ccc(Br)cc1)[C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)NCCn1cncn1)C21CC1 168430597 WYUJCELCZSDKNW-XMTFNYHQSA-N 456.344 2.624 0 1 JFAF COc1ccc(Cl)cc1C(=O)NCC1CCN(S(=O)(=O)NC(=O)NC2CCCCC2)CC1 169332298 FMCYLFJYHSFAAP-UHFFFAOYSA-N 487.022 2.667 0 1 JFAF COC(=O)[C@]12CC3=CC[C@@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]4[C@H]3Cc3ccccc3[C@H]1CNC2=O 254046267 CBGOQGMNZODPOT-VYOKSUKLSA-N 470.525 2.758 0 1 JFAF CN(C)c1ccc([C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)C[C@H]2N)cc1 299810132 IVLRZGQOMWJGOW-YLJYHZDGSA-N 451.502 2.566 0 1 JFAF CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(F)c(F)cc2[nH]1 586938112 UVDXXFFXZQFULN-AWEZNQCLSA-N 463.915 2.949 0 1 JFAF N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2ccc(F)c(F)c2[nH]1 587045026 CBCHYEDNHAFHJO-FJXLLPKBSA-N 480.585 2.853 0 1 JFAF COc1cc2c3c(c1)O[C@](C)(c1cccc(S(=O)(=O)N4CCC(C(=O)O)CC4)c1)[C@@H](C2)C3=O 587450907 VWYIVBLGBAELDK-YADARESESA-N 471.531 2.843 0 1 JFAF Nc1nc(Cl)c([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(N2CCOCC2)n1 587550741 BRLGBRUXHITMDS-BEFAXECRSA-N 454.870 2.957 0 1 JFAF COc1cc(OC)c2c(c1)C(=O)N(C)C(=O)[C@]21N[C@H](C)Cc2cc(Br)c(F)cc21 587763440 ZCBVIXKLRSSVSE-LADRHHBVSA-N 463.303 2.995 0 1 JFAF N[C@H]1C[C@@H](N2Cc3[nH]nc(S(=O)(=O)c4ccccc4)c3C2)CO[C@@H]1c1cc(F)ccc1F 653760630 JLYGGWGXGVTQHE-XWRIVVANSA-N 460.506 2.694 0 1 JFAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCC[C@H]3C(F)F)n2)cc1OC(F)F 653778416 UHFNFIRBSVUSLZ-OBJOEFQTSA-N 454.428 2.934 0 1 JFAF CCOC(=O)C1=NN(c2ccc(F)cc2)C(=O)C[C@]12N[C@@H](C(=O)O)Cc1c(Cl)cc(F)c(F)c12 962974616 KTWQSKAOKHKEGZ-IVZQSRNASA-N 495.841 2.908 0 1 JFAF O=C([C@@H]1CC2(CC2)CN1)N1CC2(CCN(c3ncnc4sc(CC(F)(F)F)cc34)C2)C1 1857759943 TVPHEUCQQXAPKZ-HNNXBMFYSA-N 451.518 2.977 0 1 JFAF C[C@H](O)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356754024 YFIOFUXOTTZTHS-REQGASTKSA-N 450.616 2.770 0 1 JFAF CC(=O)N1CCOc2ccc(S(=O)(=O)NCC3CCC(C(=O)Nc4ncccc4C)CC3)cc21 15936386 VGHOBDHQWILIAO-UHFFFAOYSA-N 486.594 2.859 0 3 JFAF COc1ccccc1CNC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cnccn1 790477 QNRRAGVPECODRE-RBBKRZOGSA-N 452.555 2.982 0 1 JFAF CCCN1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(OC)c3)[C@@H]3C=C[C@]2(O3)[C@H]1C(=O)NC1CCCCC1 12470008 ZDOUKWULYSCXNZ-QEYAQHABSA-N 467.566 2.643 0 1 JFAF CC(C)C(=O)Nc1nc2c(c(=O)[nH]1)N(C(=O)CCc1ccc(C(=O)c3ccccc3)cc1)CCN2 13474439 OVCODSWXQVCIHO-UHFFFAOYSA-N 473.533 2.987 0 1 JFAF CC(C)[C@H](NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C 13762597 YDBVZFDDDJWMDK-BZSNNMDCSA-N 469.504 2.704 0 1 JFAF CC(C)C[C@H](NC(=O)[C@@H]1C[C@@H](NC(=O)Nc2ccc(F)cc2F)CN1C(=O)CC(C)(C)C)C(N)=O 25177100 DSMGILTYYJJWTG-MNEFBYGVSA-N 495.571 2.508 0 1 JFAF biogenic COc1cc([C@@H]2c3c(cc4c(c3OC)OCO4)[C@H](OC(C)=O)[C@H]3COC(=O)[C@@H]23)cc(OC)c1OC 32296319 YYMZKKXIDKRNCK-XVPDYNCKSA-N 486.473 2.989 0 1 JFAF biogenic CC(=O)O[C@H]1C[C@@H]2[C@@](C)(CO)[C@@H](O)CC[C@]2(C)[C@H]2[C@@H](O)c3c(cc(-c4cccnc4)oc3=O)O[C@]12C 40457172 VEVRHRCWDFOGJW-LMDLSFJRSA-N 499.560 2.614 0 1 JFAF O=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)N3CCOCC3)cc21 40937554 HXVBMQXTZCPQKT-UHFFFAOYSA-N 455.319 2.744 0 1 JFAF CC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(=O)(=O)N(C)C)CCN(C3CCOCC3)C2)CC1 82149121 IOBGWHNZXXNBCX-UHFFFAOYSA-N 488.654 2.705 0 1 JFAF CO[C@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H](C)N(CCC(F)(F)F)C[C@H]1C 95691491 ICXHXZJPFKZHMO-VCBZYWHSSA-N 495.564 2.817 0 1 JFAF O=C(NCCCCCS(=O)(=O)N(OCCN1CCOCC1)C1CCCCC1)Nc1ccncc1 103247731 XSIBIIIJCMSCKI-UHFFFAOYSA-N 497.662 2.602 0 1 JFAF CCc1cc([C@H](Nc2ccc(C(=N)N)cc2)C(=O)NS(=O)(=O)c2cn(C)cn2)cc2c(C)coc12 141924595 LEMRRMFCXFRTIF-NRFANRHFSA-N 494.577 2.979 0 1 JFAF O=C(NC1CCC(O)CC1)c1cnn2ccc(N3CCC[C@H]3c3cc(F)ccc3CO)nc12 169704142 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C[C@H](CCCC[C@H](O)CC(=O)O)O[C@@H]1O[C@H](C)[C@@H](OC(=O)c2c[nH]c3ccccc23)C[C@H]1O 2356345462 RHSYRFCZUCKPGK-WHEAGSGQSA-N 463.527 2.990 0 1 JFAF COc1ccc([C@H](C(=O)Nc2ccc(F)cc2)N2CCN(CC(=O)N3CCCC3)CC2)cc1 199247426 MFAMCZQOBFOTPV-XMMPIXPASA-N 454.546 2.754 0 3 JFAF Cc1c(NC(=O)CCCCCN2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)c(=O)n(-c2ccccc2)n1C 9556687 AJMKUSYEQFTOGI-VVIORFSUSA-N 462.550 2.790 0 1 JFAF Nc1c(F)c(N2C[C@H](c3ccc(F)cc3)[C@@H](N)C2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1 27422628 WBRARCABEDZXHP-HIFRSBDPSA-N 458.440 2.965 0 1 JFAF COc1ccc2c(c1)C[C@]1(C2)C[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@@H](O5)C1=O 29464565 RUECLLVDBCIZOB-UMUOWMJJSA-N 473.569 2.929 0 1 JFAF COC(=O)c1cc(OC)c(OC)c(OC)c1-c1c(C(=O)OC)cc(OC)c(OC)c1OC 32023235 FSANLGQKDIOZJU-UHFFFAOYSA-N 450.440 2.978 0 1 JFAF biogenic,in-vitro CCOC(=O)C1CCN(c2nc(NCCCN3CCCC3=O)c3cc(OC)c(OC)cc3n2)CC1 82131907 FPEMDXYQIVTFIM-UHFFFAOYSA-N 485.585 2.851 0 1 JFAF CCCCO[C@@H]1C[C@@H](C(=O)NCCCSC)N(C(=O)CNC(=O)OCc2ccccc2)C1 82219639 GCBSHJVGUQWTKI-UXHICEINSA-N 465.616 2.568 0 1 JFAF COc1cccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN[C@@H](C)CO3)c1 95687459 JDYCGMUVHSNMEY-HKARXFIJSA-N 491.610 2.590 0 1 JFAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc4c(c3)OCO4)ccc2O[C@@H]1CN(C)C 95861581 UMGWAKLEIJOCML-NXHTTZLHSA-N 484.553 2.841 0 1 JFAF O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1cccnc1 95869105 DHGFWEOLEBSQAS-PYTYSOFPSA-N 480.565 2.847 0 1 JFAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2cc(F)ccc2F)O1)NCc1ccccc1 95885185 QBXWTYXVQMGMFH-AWAHEQQVSA-N 460.521 2.781 0 1 JFAF COc1cccc2c1C[C@@]1(C2)C[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O 136109306 CYGKSTHZZXBEKA-HNTGQZGLSA-N 473.569 2.929 0 1 JFAF CCCn1c(=O)c2[nH]c(-c3cnn(C[C@@H]4CC(=O)N(c5cccc(C)c5)C4)c3)nc2n(CCC)c1=O 148882219 GBFQKZPQCBEBJG-SFHVURJKSA-N 489.580 2.931 0 1 JFAF Cn1cnc(C(=O)N[C@@H]2CCC[C@H](Nc3nc(-c4[nH]nc5ncc(F)cc45)ncc3F)C2)c1 200324545 HFZPMBIOKCEOLK-QWHCGFSZSA-N 453.457 2.580 0 1 JFAF COc1ccc2nc([C@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c2c1 586934670 DHHXITAJFHLCPZ-INIZCTEOSA-N 457.961 2.679 0 1 JFAF CCOC(=O)c1cc([C@@]2(C)c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)nn1C 963134176 CZSOJXSINLOLQO-ODXCJYRJSA-N 450.517 2.563 0 1 JFAF CN1C[C@H](NC(=O)Nc2cccnc2)CCC[C@H](C(=O)NCc2cc(F)cc(F)c2)CC1=O 2356713197 BLLIQSQHFDXKKL-OXJNMPFZSA-N 459.497 2.815 0 1 JFAF Cc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccccc3Br)CC2)cc1 15364273 DPAUWQQSUJJMIN-UHFFFAOYSA-N 473.414 2.843 0 3 JFAF CCOc1c(OC)cccc1[C@H]1CN2C(=O)CN(CCO)C(=O)[C@@]2(C)c2[nH]c3ccccc3c21 2138475 DMOFDNGZXFOIKQ-WXTAPIANSA-N 463.534 2.599 0 1 JFAF biogenic COc1ccc(Br)cc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)NCCO 4041265 QUCOBSCBKUIGKU-UYAOXDASSA-N 462.344 2.724 0 1 JFAF COc1ccc2c(c1)CCN1C(=O)[C@H]3CCC[C@@H]([C@H]21)N3C(=O)C(=O)c1cc(OC)c(OC)c(OC)c1 13681249 KSUDXUGCKPEOSE-MZKRTTBSSA-N 494.544 2.793 0 1 JFAF Nc1ncnc2c1ncn2[C@@H]1C[C@@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O1 14960226 BSYKOWLGCUELNQ-QRVBRYPASA-N 459.462 2.779 0 1 JFAF biogenic CCOC(=O)c1sc(Nc2nc(N3CCN(O)CC3)c3c(n2)N(Cc2ccccn2)CC3)nc1C 28350975 UKHGIBWCULJUJO-UHFFFAOYSA-N 496.597 2.631 0 1 JFAF COc1cc2c(cc1O[C@H]1OC[C@H]3[C@H](c4cc5c(cc4OC)OCO5)OC[C@]31OC(C)=O)OCO2 34955845 ZGBQEJGNORPNKC-UQYBRFATSA-N 488.445 2.586 0 1 JFAF CCCCO[C@H]1C[C@H](C(=O)NCCOc2ccccc2)N(C(=O)CN(C)C(=O)c2ccccc2)C1 82200042 CKDUOJJCFAUIPJ-BJKOFHAPSA-N 481.593 2.740 0 1 JFAF O=C(Nc1cccc(F)c1)N[C@@H]1CC[C@H](CCNS(=O)(=O)c2cccc(Cl)c2)O[C@H]1CO 95677972 FXPAFMKRDBMTQM-RLLQIKCJSA-N 485.965 2.878 0 1 JFAF CCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@H]1C 95690676 MDHLDPDUZLKUJE-PMAPCBKXSA-N 489.613 2.794 0 1 JFAF CNC[C@H]1Oc2c(NC(=O)Nc3ccc(OC)cc3)cccc2C(=O)N([C@@H](C)CO)C[C@H]1C 95833828 MNZQRFVQCQGZAM-VWKPWSFCSA-N 456.543 2.779 0 1 JFAF O=C(C[C@@H]1C=C[C@@H](NC(=O)CCN2CCCCC2)[C@H](CO)O1)NCc1ccc(Cl)c(Cl)c1 95908141 FPUISOVZIDCXHC-WMQCIHAUSA-N 484.424 2.676 0 1 JFAF CCOc1ccc(Cc2cc3c(cc2Cl)OC/C=C\COC[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@@H]2O)cc1 101435198 BFJWSYSBSKFPOC-IHBIINJRSA-N 476.953 2.817 0 1 JFAF COc1ccccc1N1CCN(CCCCN2C(=O)[C@@H]3[C@@H]4C(=O)C[C@](C)(C[C@@H]4C)[C@@H]3C2=O)CC1 195176960 HXUOJJQVISPVAD-YUFFHVAUSA-N 467.610 2.834 0 1 JFAF N#Cc1cc(-c2ccnc(Nc3cncc(CN4CCOCC4)c3)n2)cnc1N1CC[C@H](F)C1 221113979 LFCUUOATVOZUOR-FQEVSTJZSA-N 460.517 2.929 0 1 JFAF CNc1ncc2cc(-c3ccc(-c4cncc(C)n4)cc3Cl)c(=O)n(C[C@H]3CNCCO3)c2n1 223259040 BSGQVUPHCVNSRM-QGZVFWFLSA-N 477.956 2.907 0 1 JFAF CCNC(=O)Nc1nc2cc(-c3ccc(CN4CCOCC4)nc3)c(F)c(-n3cccn3)c2[nH]1 299834410 LKAXPRJCXHUGFR-UHFFFAOYSA-N 464.505 2.923 0 1 JFAF CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5nc6nc(O)nc(O)c6cc5C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 587561145 OFLZZRDWTXQMFT-IHYYYGIASA-N 465.550 2.909 0 1 JFAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)[C@H]1CCCN(S(=O)(=O)c2cnn(C)c2)C1 587873117 VPMOQFFILACLCY-INIZCTEOSA-N 461.519 2.563 0 1 JFAF CCOC(=O)C[C@@]1(c2ccc(S(=O)(=O)N(C)C)cc2)NCCc2cc3cccc(OC)c3nc21 963044803 DAAZQCIIBLGTAS-VWLOTQADSA-N 483.590 2.836 0 1 JFAF COC(=O)C(=O)C[C@]1(C)c2cc(OC)c(OC)cc2CCN1C(=O)C(=O)c1c[nH]c2ccccc12 963795836 KGKRJRBRSWAYEL-AREMUKBSSA-N 478.501 2.800 0 1 JFAF C[C@H](c1ccc2ncc(-c3cnn(C)c3)cc2c1)n1nnc2ncc(-c3cnn(CCO)c3)nc21 1772573531 SDYMEEKGQIDXRF-OAHLLOKOSA-N 466.509 2.635 0 1 JFAF COc1ccc(CCCCC(=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)OC(C)(C)C)cc1 1772633479 JJQOJKUCIWTDGA-FQEVSTJZSA-N 462.587 2.966 0 1 JFAF CCOc1ccccc1N1CCN(C[C@@H](O)COc2c(OC)ccc3c2CO[C@H](C)C3=O)CC1 1857558171 BGRPUCGUHUNFKR-RTBURBONSA-N 470.566 2.757 0 1 JFAF CN1C(=O)S/C(=C\c2cc(OCCc3cnc(=N)[nH]c3)c(O)c(F)c2Br)C1=O 1857615664 XMUAOGNMQICAAN-WZUFQYTHSA-N 469.292 2.784 0 1 JFAF CC(C)[C@H](C)CC[C@H](C)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@@H](O)C[C@]12C 2356457017 ZNPBWSSELFKSKB-QKFPYVJESA-N 482.702 2.713 0 1 JFAF COC(=O)[C@@]1(C)[C@H]2CC(=O)[C@H]3[C@@H](C)C(=CC(=O)N(C)CCO)CC[C@H]3[C@@]2(C)CC[C@H]1OC(C)=O 2356657373 DCLNZEMQIWSNFR-DJAWVPSPSA-N 477.598 2.526 0 1 JFAF CCOC(=O)[C@@H](Nc1cc(C)c(C)cc1NC(=O)OC(C)(C)C)c1nnnn1CC(=O)OC 205858712 RPMXILOAQKZWSZ-KRWDZBQOSA-N 462.507 2.526 0 3 JFAF CC(C)C[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C(C)C 787393 LNQKAJQOKHSGBX-NHCUHLMSSA-N 479.021 2.622 0 1 JFAF Cc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@](CNC(=S)N5CCN(c6ccccc6)CC5)(O4)[C@@H]3C2=O)cc1 13573634 ZJKFYWVWCGMLAO-IQXSCUCBSA-N 488.613 2.505 0 1 JFAF CC[C@H](C)[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(CCCCCCN)[C@@H]1CSCCC1=O 13799503 BVFJBDGQTFTUOZ-FMRHZRETSA-N 490.714 2.510 0 1 JFAF CCNC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(CNCCS(C)(=O)=O)cc1 14974810 AYOPPAMXTHNWFI-UHFFFAOYSA-N 492.985 2.692 0 1 JFAF Nc1ccccc1CNc1nccc(-c2c(-c3ccc(F)cc3)c(=O)n3n2CC2(C3)OCCO2)n1 28364641 MBLGBOWARKBCSK-UHFFFAOYSA-N 474.496 2.864 0 1 JFAF CCOc1cc(CN2CCC(Nc3nc4cc(S(N)(=O)=O)ccc4o3)CC2)ccc1OC 28827120 SYNXMLXHBZIEOT-UHFFFAOYSA-N 460.556 2.959 0 1 JFAF in-vitro CN(c1ccnc(Nc2cc(N3CCOCC3)nc(N3CCOCC3)c2)n1)c1cccc2[nH]ncc12 64504101 SEOHGWZXTWJVDE-UHFFFAOYSA-N 487.568 2.933 0 1 JFAF O=C(OCCOCCN1CCNCC1)c1ccc(CNC(=O)c2csc(-c3ccccc3)n2)cc1 82069785 NRTQNHGQOMTFHV-UHFFFAOYSA-N 494.617 2.819 0 1 JFAF CC[C@@H](C)[C@@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 82236089 PJMIXQNYQYVJCL-UCRBNFBUSA-N 496.652 2.977 0 1 JFAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(Cc2cncnc2)C[C@H]1C 95601653 SADWOVYOXJOVIV-GGUMNFRJSA-N 481.597 2.831 0 1 JFAF CC1(C)OC(=O)C=C[C@@]2(C)[C@H]1C[C@@H](O)[C@]1(C)[C@@H]2C(=O)C[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321 95914137 UGVFDWKXHZQEJI-FAUAUCFGSA-N 470.518 2.895 0 1 JFAF biogenic,in-vitro COc1cc(Cl)c(F)cc1C[C@@H]1CNC(=O)CN(S(=O)(=O)c2ccc(Cl)cc2)C1=O 115439428 JSBAACLANQVSIQ-GFCCVEGCSA-N 475.325 2.647 0 1 JFAF CNC(=O)c1cccc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)n1 116817242 NSDKXKSBLQGVMA-OAQYLSRUSA-N 484.000 2.997 0 1 JFAF O=C(Nc1cccnc1)c1ccc(CNS(=O)(=O)c2ccc(N3CCOCC3)cc2)cc1 198471070 PMMDCIQHXDHNKX-UHFFFAOYSA-N 452.536 2.649 0 1 JFAF CNC(=O)Nc1ccc(-c2nc(N3[C@H]4CC[C@H]3COC4)nc3c2C(=O)N(C)CC(C)(C)O3)cc1 205330219 PGIILIUUDYIYKO-IRXDYDNUSA-N 466.542 2.506 0 1 JFAF CC(C)CS(=O)(=O)c1ccc([C@H](C)Nc2ncc(F)c(N3C(=O)OC[C@@H]3[C@@H](C)O)n2)cc1 221907417 BENRISSQCAMHJD-PMUMKWKESA-N 466.535 2.925 0 1 JFAF COc1cc(/C=C\C(=O)NCCCN(CCCCN)C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O 238787612 NJAWHKFGQISZLC-QRBCZBMESA-N 497.592 2.915 0 1 JFAF O=C(Nc1ccccc1)C(=O)Nc1ccc(NC(=O)[C@H](c2ccccc2)S(=O)(=O)O)cc1 473083446 BRRUMGCEXUZXQG-IBGZPJMESA-N 453.476 2.831 0 1 JFAF O=C1C[C@@H](c2ccc(C(F)(F)F)cc2)C[C@@]2(C1)c1[nH]cnc1C[C@H]1C(=O)N3CCC[C@H]3C(=O)N12 963225993 WUJHMSZIUHPCEI-GGNOIXCSSA-N 472.467 2.919 0 1 JFAF Cn1nnc2c(C(=O)N3CCc4c(n(C5CC5)c5c(Cl)cc(Cl)cc45)C3)ncn2c1=O 1772627282 BJAIGCJCLUZMRY-UHFFFAOYSA-N 458.309 2.618 0 1 JFAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ncc(C3CC3)cn2)C[C@H]1c1ccc(F)s1 1772630255 LIBYGAWGFKHQSC-KRWDZBQOSA-N 464.588 2.769 0 1 JFAF CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(C(=O)O)c2F)o1 1857606147 JAYZKDJRODJAHD-CQSZACIVSA-N 463.462 2.632 0 1 JFAF COc1ccc(CNC(=O)[C@H](C)[C@@H]2CC[C@]3(C)CC[C@H](NS(C)(=O)=O)[C@H](C)[C@@H]3[C@H]2O)cc1 2356321592 DIUGRXZSJCSFTC-HAYPGFBQSA-N 466.644 2.689 0 1 JFAF CC(=CCC[C@@H](C)[C@H]1C[C@H](O)[C@@]2(O)[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)CO 2356390451 CJOKTFOWIHHNFO-MDOUMSLKSA-N 466.659 2.533 0 1 JFAF O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)NCCCN3CCCC3)c21 2459316 SHDHLHGDLBZPQC-UHFFFAOYSA-N 456.406 2.512 0 3 JFAF CCCOc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(O)c(OC)c2)cc1 2432428 GSYZOWIKKVDCSK-YADHBBJMSA-N 454.523 2.703 0 1 JFAF CCOc1ccccc1C1=NO[C@@H](c2ccc(OC)cc2OC)[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4296801 NKPXOCATCVLYCS-XPEQFSOGSA-N 481.549 2.931 0 1 JFAF COc1cccc(N2C(=O)Nc3ccccc3[C@@]2(O)C(=O)N2CCN(c3ccccn3)CC2)c1 9546129 AUMNQPBHABSPTD-RUZDIDTESA-N 459.506 2.636 0 1 JFAF CC[C@H](C)NCCc1c2c(nc3cc4c(cc13)OCO4)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(O)CC 26969733 AXVAJPLOZOOLDJ-PGGUUEOZSA-N 491.544 2.739 0 1 JFAF Cc1cn([C@H]2C=C[C@@H](CO[P@]3(=O)OCc4cc(Br)ccc4O3)O2)c(=O)[nH]c1=O 40584312 XNNOCDWNTOZSIT-SNARRRGMSA-N 471.200 2.795 0 1 JFAF O=C(NC[C@@H](NS(=O)(=O)c1c(Cl)cc(Cl)cc1Cl)C(=O)O)c1ccsc1 43120322 QESRHCRPCJJFPS-LLVKDONJSA-N 457.744 2.870 0 1 JFAF Cc1c2c(=O)[nH]n(CCN3CCN(Cc4ccccc4)CC3)c(=O)c2c(C)n1-c1ccccc1 72114943 KIHYJQYFDOVBNM-UHFFFAOYSA-N 457.578 2.915 0 1 JFAF CCCCCCOc1ccc(-c2nc(C(=O)NCC(=O)N[C@H]3CCCCNC3=O)co2)cc1 82071919 CMKNODKZBNTPEG-IBGZPJMESA-N 456.543 2.815 0 1 JFAF COCC(=O)N1CCN(c2nc(NCc3cccs3)c3cc(OC)c(OC)cc3n2)CC1 82118348 VTKPUSBJGRVNAV-UHFFFAOYSA-N 457.556 2.616 0 1 JFAF COc1ccc(Nc2ncc(Cc3ccc(S(C)(=O)=O)cc3)cc2-c2nc(C)nc(N)n2)cn1 95557200 AXVUBWYMDBEDQM-UHFFFAOYSA-N 477.550 2.966 0 1 JFAF CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3F)ccc2OC[C@H](C)NC[C@@H]1C 95687603 OBJQMGMEOLCCIR-QYWGDWMGSA-N 479.574 2.720 0 1 JFAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@H]1CN(C)CC1CC1 95702353 GLPBKLWDLUWEIQ-BSRJHKFKSA-N 459.612 2.859 0 1 JFAF Cc1cc(C(=O)Nc2cccc3c2O[C@@H](CN(C)CC2CC2)[C@H](C)CN([C@@H](C)CO)C3=O)n(C)n1 95854037 XBPMTYPIIKAMNA-QSAZIKIQSA-N 483.613 2.543 0 1 JFAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)c1cccnc1)CC31CN(Cc2cccnc2)C1 95865445 ZUMMEBIEUKRAHV-HSZRJFAPSA-N 469.545 2.910 0 1 JFAF COc1cccc(S(=O)(=O)N2CCCCN3[C@H](CO)[C@@H](c4ccc(-c5cncnc5)cc4)[C@H]3C2)c1 95873638 TXJKNLVPROBDPP-CYXNTTPDSA-N 494.617 2.766 0 1 JFAF O=C([C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@@H]2N1Cc1cocn1)N1CCCCC1 95879824 ZKXJZWMURTVUDU-HFOXQMJASA-N 492.551 2.819 0 1 JFAF CCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2cc(Cl)cc(Cl)c2)O1 95885326 FRJBJJIOXYNFGS-CADBVGFASA-N 459.370 2.659 0 1 JFAF CCC[C@H](C)Oc1cccc([C@@H](C)CS(=O)(=O)CCCOCn2ccc(=O)[nH]c2=O)c1 96172711 AVTOTRATECUOBQ-ROUUACIJSA-N 452.573 2.687 0 1 JFAF C[C@]12Oc3cc(-c4ccccc4)oc(=O)c3C(=O)[C@H]1[C@@]1(C)CC[C@H](O)[C@@](C)(CO)[C@@H]1C[C@@H]2O 96901126 WFDQGTRGUDCCLC-ZBZJEYMOSA-N 454.519 2.797 0 1 JFAF CO[C@@]12C[C@H]3[C@@H](CC[C@@]4(O)C(C)(C)C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]34C)[C@@H](C)C1=CC(=O)O2 96923933 AZUNDECEAGJFGI-CIPVGGATSA-N 464.555 2.909 0 1 JFAF Cn1cc(Nc2ncc3cnn([C@H]4C[C@@H]5C[C@@H]5C4)c3n2)cc1C(=O)N1CCC[C@H]1CN1CCOCC1 101500496 MBKBRIBQHFBRHO-UDKICSLYSA-N 490.612 2.816 0 1 JFAF NC(=O)CCc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c3cc(F)ccc3n(CCC3CC3)c1=O)N2 102055545 BXLIWCWRGRZGFE-UHFFFAOYSA-N 498.536 2.625 0 1 JFAF C[C@@H]1CCCN(C(=O)[C@H](CCn2cccc2C#N)NS(=O)(=O)c2cccc3[nH]ccc23)C1 115085921 OXINRFPNXQUUAW-UTKZUKDTSA-N 453.568 2.837 0 1 JFAF CCCN(CC1CC1)c1cc(C(=O)Nc2ccc(S(=O)(=O)NCCOC)cc2C)ncn1 144643367 PQDPFEDCPQNXSS-UHFFFAOYSA-N 461.588 2.588 0 1 JFAF COc1cccc([C@@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C2(C)COC2)c1 207341439 CQIBRHQYWMKXCL-HSZRJFAPSA-N 465.506 2.632 0 1 JFAF CN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5cn(C)cn5)n4)cc(Cl)c3[nH]2)CC1=O 222324029 AVUGDIUWWKUAQS-UHFFFAOYSA-N 464.917 2.670 0 1 JFAF Cc1cc(=N)c2cc(N=c3nc(N(C)C)[nH]c(=Nc4ccc5c(c4)c(=N)cc(C)n5C)[nH]3)ccc2n1C 377853409 IVTDABFGNAFNLR-UHFFFAOYSA-N 494.607 2.828 0 1 JFAF COC(=O)c1cc2nc(-c3ccccc3NS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c2cn1 586949876 DTGJGPIYWPVTGM-UHFFFAOYSA-N 466.475 2.984 0 1 JFAF COc1ccc2c(c1OC)[C@@]1(C3=C[C@@](C)(CO)[C@H](O)C3=C(C)C3(CC3)[C@@]1(C)O)N(C)[C@H](C)C2 962642554 ZBZYMULWSUUCKB-NNWCAVFDSA-N 455.595 2.936 0 1 JFAF CCc1ccc([C@]2([C@H]3CCCC[C@H]3C(=O)O)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1 963203081 KKWDSPWRFSZFIP-GMMCUBNRSA-N 476.577 2.865 0 1 JFAF O=C(C[C@@]1(C(F)(F)F)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21)c1ccc(Cl)cc1 963216634 FOGBAEJYRZTLTF-AVYPCKFXSA-N 466.847 2.852 0 1 JFAF Cc1sc([C@@H]2CCCN2C(=O)CN(C)CCC(=O)O)cc1C(=O)Nc1ncc(F)s1 1857536712 GRJAHOHFGUVTKO-ZDUSSCGKSA-N 454.549 2.974 0 1 JFAF O=c1c2cc(Br)ccc2n(Cc2cn(Cc3ccccc3Cl)nn2)c(=O)n1O 1857755562 YCAKOEPFVVALCT-UHFFFAOYSA-N 462.691 2.505 0 1 JFAF CCCCCC[C@H](O)C=CC(=O)O[C@@H]1[C@H](C)O[C@](C)([C@H](OC(C)=O)[C@H](C)C(=O)OC)[C@H](O)[C@H]1C 2356798889 SZBRURWRIWFBQH-YNJPFNRJSA-N 486.602 2.701 0 1 JFAF COc1nc(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)nc(OC)n1 602530 SFFGYEDNVYYGDY-AWEZNQCLSA-N 493.307 2.951 0 1 JFAF O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccc(F)cc2)[C@@H]1C(=O)c1cc2ccccc2o1 1867351 PCXBIPHJTWTSRQ-FGZHOGPDSA-N 450.466 2.856 0 1 JFAF C[C@@H]1OC(=O)C[C@H]2CC(=O)N(CC[C@@H]3CN(S(=O)(=O)C(F)(F)F)c4ccccc43)C[C@H]12 5923652 PGMSSMPOZWHEEP-DSJMHWKBSA-N 460.474 2.630 0 1 JFAF CC(=O)Nc1cccc(-c2cncc(Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)c1 13679248 ZVCMGYVZXOWATH-UHFFFAOYSA-N 453.524 2.867 0 1 JFAF CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NCc1ccccc1)C(C)C)C(=O)O 26831180 WFSFNLNGSQVRBV-VABKMULXSA-N 485.650 2.851 0 1 JFAF C=C(NC(=O)c1ccccn1)C(=O)N[C@@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)OC 28478225 PWXSPADUYCYSHO-FQEVSTJZSA-N 492.532 2.964 0 1 JFAF NC(=O)C12CC3C[C@@H](C1)C(OC(=O)N1CC[C@@H](Nc4ccnc(C(F)(F)F)n4)C1)[C@H](C3)C2 64528252 ZFXRAWMPGVEBDT-VOTOBMJFSA-N 453.465 2.798 0 1 JFAF CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5ccc(OC)cc5[nH]4)no3)nc2n(CCC)c1=O 73294119 USFUXWNLUXTWDF-UHFFFAOYSA-N 479.497 2.825 0 1 JFAF O=C(N[C@H]1CC[C@H](CCn2cc(-c3ccccc3F)nn2)O[C@H]1CO)c1ccc2c(c1)OCO2 95677565 RQZDEGSLOUOYBH-ICPLQIHGSA-N 468.485 2.542 0 1 JFAF CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1cncnc1)C[C@H](C)[C@@H](OC)CN(C)C2=O 95688686 GKKKBEGITMWCFG-IXFSTUDKSA-N 469.586 2.831 0 1 JFAF CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3C)ccc2OC[C@@H](C)NC[C@H]1C 95689375 ZDHXOKWVDFHFNO-HMFYCAOWSA-N 475.611 2.889 0 1 JFAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)NC(C)C)CC31CN(CC2CCOCC2)C1 95868850 GJTDFFQWGKHHQZ-JOCHJYFZSA-N 470.614 2.634 0 1 JFAF COCCNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1 95899976 CRKDXZHCMLJYOE-VARILPKDSA-N 473.501 2.617 0 1 JFAF CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)[C@@H]1C(=O)OCC(=O)NCc1ccccc1OC 102819075 DKLCDWFRVSHFNL-PGVNHDJNSA-N 474.510 2.589 0 1 JFAF O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN([C@H]2CC[C@](O)(c3ccncc3)CC2)C1 102941994 HCWVPYIWVWLGPP-PQNGQFLHSA-N 490.526 2.851 0 1 JFAF O=C1N(c2ccccc2)c2nc(CN3CCOCC3)[nH]c(=O)c2[C@@H]2[C@@H](N3CCCC3)CCCCN12 103201476 WHGWIBBZDIGJGB-REWPJTCUSA-N 478.597 2.865 0 1 JFAF CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@@H]1CO[C@@H]2[C@H](OCc3ccccc3)CO[C@H]12 103256426 UJGFISCPBAEGSZ-OMQSBVIBSA-N 467.584 2.928 0 1 JFAF COc1cc(C(=O)[C@H]2CO[C@H](c3cc(OC)c(OC)c(OC)c3)[C@@H]2CO)cc(OC)c1OC 140460025 OSSWRYDRMYTQHI-ZMPRRUGASA-N 462.495 2.917 0 1 JFAF CO[C@@]1(CN)CCCN(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)CC1 169699561 WUTWUAHPGGGZHA-QFIPXVFZSA-N 491.568 2.991 0 1 JFAF Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3ccnc(Br)c3[nH]2)cc1 586940372 ODULSGIRCACIQT-HNNXBMFYSA-N 478.372 2.671 0 1 JFAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC[C@@H](C(F)F)C3)n2)cc1OC(F)F 653748754 UMZORFDSAJWNJC-WXHSDQCUSA-N 454.428 2.791 0 1 JFAF CS(=O)(=O)c1ccc([C@@H]2N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)c(N2CCOCC2)c1 962776044 ZYYJBSFLEUCFFR-UYAOXDASSA-N 468.497 2.662 0 1 JFAF C[Si](C)(C)c1cn(C[C@H](O)[C@H]2OC(=O)C(OCc3ccccc3)=C2OCc2ccccc2)nn1 1857593168 BUJPFYYFRJBXRN-RBBKRZOGSA-N 479.609 2.755 0 1 JFAF CN1[C@H]2CCN(Cc3ccc(C(F)(F)F)cc3)[C@@H]2C(=O)NC[C@H]1CCC(=O)NCc1cccnc1 2356809784 ASYBTSPWZDBXSD-GIWBLDEGSA-N 489.542 2.570 0 1 JFAF CC1=C[C@H](CNC(=O)CCC(=O)O)[C@@H](C(C)C)C[C@@H]1CC(=O)N1CCN(C2=CC=C[CH]N2)CC1 2356811272 ASCOTHTXMCAHJM-YPAWHYETSA-N 471.622 2.519 0 1 JFAF COc1ccc(Br)cc1[C@H]1ON=C(c2ccccc2)[C@@H]1C(=O)NCCOCCO 4049453 YTVBVMJNRAMHBD-AZUAARDMSA-N 463.328 2.675 0 1 JFAF COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](Cc2ccco2)C(=O)O)cc1 13440886 KAMDDVAONXTOQG-LJQANCHMSA-N 459.476 2.904 0 1 JFAF CCOc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(CC(OC)OC)CC(=O)N21 15954841 UBLUTAJDFBCDIL-CJFMBICVSA-N 463.534 2.870 0 1 JFAF biogenic Cc1nc2c(OCc3ccccc3)cccn2c1[C@H](C)SCCNC1=NS(=O)N=C1N 26290948 VLAJGUZWFMKSST-NENZQZOMSA-N 456.597 2.954 0 1 JFAF CN1C(=O)[C@@]23CCCCN2C[C@@]12C[C@@]1(C(=O)Nc4c1ccc1c4OCC(=O)C(C)(C)O1)C(C)(C)[C@H]2C3 27081838 VVTUAIWRUFEWOC-OPHWPWDASA-N 493.604 2.881 0 1 JFAF COC(=O)[C@@H]1C[C@H](OC(=O)CN(C)C)C(=O)[C@H]2[C@@]3(C)C[C@@H](c4ccoc4)OC(=O)[C@H]3CC[C@@]12C 28524574 KPNODYIBPUNIRM-SCXXSZCASA-N 475.538 2.542 0 1 JFAF Nc1nc(-c2cccc(C(=O)N3CCN(c4ccncc4)CC3)c2)cn2nc(-c3ccco3)nc12 28526394 ZQQWTWIOPPYFEW-UHFFFAOYSA-N 466.505 2.991 0 1 JFAF Cc1ccccc1S(=O)(=O)Nc1ccc(C)c(CC(=O)NCc2ccc(N)nc2C)c1O 28570522 JCAHKITYSMHGBU-UHFFFAOYSA-N 454.552 2.954 0 1 JFAF CC(=O)O[C@H]1CCC(C)(C)[C@]2(O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@H](Cc4occc4[C@]3(C)O)[C@@]12C 38516072 ZMDJQZBKCANBDV-ZWSLWUGUSA-N 492.565 2.642 0 1 JFAF biogenic,in-vitro CCOC(=O)CCC(=O)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(F)(F)F)C1 82196336 ZQIYOOXADWDLEQ-UHFFFAOYSA-N 454.449 2.782 0 1 JFAF Cc1cccc(S(=O)(=O)N[C@H]2CC[C@H](CCNC(=O)Nc3cc(F)ccc3F)O[C@H]2CO)c1 95675804 GELVUGAWQDMXAC-PBEJRMEISA-N 483.537 2.672 0 1 JFAF COc1cccc(-c2ccc3c(c2)O[C@H](CN(C)C(C)=O)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)c1 95726358 XJGBZFHRVIZGKI-YGKZAACZSA-N 476.595 2.609 0 1 JFAF CN(C)C(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]2N1C(=O)c1ccccc1F 95879199 CRLRZDVISAQONR-MYSJAJEPSA-N 479.552 2.837 0 1 JFAF 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497.554 2.658 0 1 JFAF biogenic COc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H](C2)c2ccc(NC(=O)Cc4ccccc4)c(=O)n2C3)cc1 25218304 WBRQSFJYYSTXPO-UXHICEINSA-N 493.585 2.846 0 1 JFAF biogenic C[C@](Cc1ccccc1)(NC(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1)C(=O)NCCCN 27080808 LVTGCWIMXJDBQJ-RBJSKKJNSA-N 478.637 2.583 0 1 JFAF CCc1cc(C(C)=O)c(O)cc1OCc1cncc(C(=O)Nc2nc(CC(=O)O)cs2)n1 29242376 UJERGCMBQVLYFV-UHFFFAOYSA-N 456.480 2.862 0 1 JFAF CC1(C)OC(=O)C=C[C@]2(C)[C@@H]1CC(=O)[C@]1(C)[C@@H]2[C@H](O)C[C@@]2(C)[C@@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]321 34953366 OZGKITZRRFNYRV-FXSXCMKXSA-N 470.518 2.895 0 1 JFAF in-man CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CC1)Cc1ccccc1C2=O 38157280 OXJOOXYKVPLVCS-HSZRJFAPSA-N 472.589 2.980 0 1 JFAF COc1ccccc1CNc1nc(N2CC[C@@H](NC(C)=O)C2)nc2cc(OC)c(OC)cc12 82126784 RDKCRVNYWPDSQZ-QGZVFWFLSA-N 451.527 2.983 0 1 JFAF CC[C@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)C(C)C)CC3 82201399 TYOWLNMMNVJCJY-HNNXBMFYSA-N 453.543 2.688 0 1 JFAF 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1857757552 GFEWKISILAOCPR-UHFFFAOYSA-N 476.217 2.902 0 1 JFAF CC(=O)OC[C@]12C[C@@H]1[C@H](OC(C)=O)C[C@]1(C)C3=CC[C@](C)([C@H](O)CO)C[C@@H]3[C@H](OC(C)=O)C[C@H]12 2356306051 AVASFFNOWJPZQC-VZNRMCLGSA-N 478.582 2.545 0 1 JFAF CC(C)[C@@](O)(CO)CC[C@H](C)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356485816 UIFHHMHOQPQDQO-AFAOKXOUSA-N 482.702 2.714 0 1 JFAF COc1ccc(N(CC(=O)Nc2cc(OC)ccc2OC)S(=O)(=O)c2c(C)nn(C)c2C)cc1 6577443 XCVGLTFLOTVROK-UHFFFAOYSA-N 488.566 2.897 0 3 JFAF COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@H](CO)Cc3ccccc3)N(C(=O)c3ccco3)C2)c1 792276 BSWATUQXDJETFS-OEMFJLHTSA-N 478.545 2.808 0 1 JFAF CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCCCN3CCCCCC3)c21 3654990 HUSSXTHRGOXNEX-UHFFFAOYSA-N 458.422 2.903 0 1 JFAF CN(C)c1cc[n+](Cc2cc(C[n+]3ccc(N(C)C)cc3)cc(C[n+]3ccc(N(C)C)cc3)c2)cc1 13554574 JZLBGTCYQVTTFS-UHFFFAOYSA-N 483.684 2.892 0 1 JFAF O=C(CCn1c2c(c(=O)[nH]c1=O)CSCC2)NCC(=O)c1ccc(Oc2ccccc2)cc1 13860416 XMQYQUOCNVCVBS-UHFFFAOYSA-N 465.531 2.507 0 1 JFAF Cn1nnnc1C(/C=C/[C@H](O)C[C@@H](O)CC(=O)O)=C1c2ccc(F)cc2-c2cc(F)ccc21 25986104 FKJZGUOTNGCEHQ-SJPZSHDVSA-N 454.433 2.571 0 1 JFAF in-vitro CN(Cc1ccc2nc(CF)nc(O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)s1 29347125 ZPFLYNMEQLMYLY-CQSZACIVSA-N 476.486 2.551 0 1 JFAF CCOC(=O)COc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1 45287753 YIFOKASDOYOSRW-UHFFFAOYSA-N 461.482 2.891 0 1 JFAF CC(C)c1ccc(S(=O)(=O)N2CCCN(Cc3nc4cccc5c(=O)[nH][nH]c(n3)c45)CC2)cc1 59279944 JJGMVDAGYLREBJ-UHFFFAOYSA-N 480.594 2.819 0 1 JFAF Cc1[nH]c(/C=C2\C(=O)N(CCCN(C)C)c3ccc(F)cc32)c(C)c1C(=O)NCCN(C)C 71281299 PEQHNNVEBZVETM-HKWRFOASSA-N 455.578 2.901 0 1 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)C3CC3)c2O[C@@H]1CN(C)Cc1ccncc1 95846664 CIQLLJCJRZBCNS-PMAPCBKXSA-N 466.582 2.782 0 1 JFAF O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@@H]2[C@@H](CO)O1)NCCc1ccccc1 95899638 JHSARQROYMKJCO-BBVYRSAVSA-N 494.588 2.795 0 1 JFAF CC(C)NC(=O)NCC[C@H]1CC[C@H](NS(=O)(=O)c2ccc(-c3ccccc3)cc2)[C@H](CO)O1 95906744 OYEADQWYXXGUDV-PUHATCMVSA-N 475.611 2.638 0 1 JFAF CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CS(=O)(=O)Cc2ccc(C(C)C)cc21 96282231 XRENFHHASDWBRE-KMDXXIMOSA-N 480.577 2.756 0 1 JFAF COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCCC[C@@H](N)C4)nc3n2)cc1CO 139598570 SZCCHWYNNJNSAS-FXAWDEMLSA-N 478.597 2.735 0 1 JFAF CN(C)CCNC(=O)c1cccc(-c2ccc3ncc(-c4ccc(S(C)(=O)=O)cc4)n3n2)c1 169306679 CLHUMGVQOSUUOV-UHFFFAOYSA-N 463.563 2.758 0 1 JFAF COCCN1CCN([C@@H](CN2CCC(NC(=O)c3ccccc3)CC2)c2ccccc2)CC1 198336605 WLYMLLVUNOUSCF-SANMLTNESA-N 450.627 2.886 0 1 JFAF C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1[C@@H](C)CC 299884167 SOSDGVWSIUSKRY-WWPVKYPJSA-N 470.614 2.587 0 1 JFAF Cc1ccc2nc([C@@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2n1 586936950 OXNFYHCLWQNJRZ-LJQANCHMSA-N 494.625 2.768 0 1 JFAF O=C(Nc1nc(Cc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cs1)c1cccs1 587018828 BBEXFYDLIHVKTR-UHFFFAOYSA-N 489.604 2.945 0 1 JFAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2cnc(C(F)(F)F)cn2)C[C@H]1c1ccccc1F 1772586909 MEXQXLULLYIRKQ-KRWDZBQOSA-N 486.491 2.849 0 1 JFAF Cc1noc([C@@](C)(CO)NC(=O)c2c(C)nc3c(OCc4c(F)cccc4F)cccn23)n1 1772635425 RNUNYSLLEHRZCL-JOCHJYFZSA-N 457.437 2.829 0 1 JFAF COC(=O)C(NC(=O)c1cn(C)c2ccc(/C=C\c3cc(OC)c(OC)c(OC)c3)cc12)C(=O)OC 1857771807 WDSRWJWJYZXBPD-FPLPWBNLSA-N 496.516 2.819 0 1 JFAF COc1ccc(CNC(=O)[C@H]2CCC[C@@H](NC(=O)Nc3cccnc3)CN(C)C(=O)C2)cc1 2356304985 MBODMBLUACXMIO-AZUAARDMSA-N 453.543 2.545 0 1 JFAF C[C@H]([C@H](O)[C@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C)[C@@H](C)CO 2356482126 GIHKVCBPOTYEGP-JPDRLNEYSA-N 480.686 2.778 0 1 JFAF CC(C)CC(=O)O[C@@H]1[C@H](O)[C@H]2[C@@H](CC=C3C[C@@H](O)CC[C@@]32C)[C@]2(O)CC[C@H]([C@H](C)O)[C@@]12C 2356492012 UYAJSWNHTWRUDU-CLBJOIKCSA-N 450.616 2.961 0 1 JFAF CC(C)C[C@H](O)C[C@@H](C)[C@@H]1CC(=O)[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356790650 FVCXBEIDRNTJKE-FYESAPORSA-N 466.659 2.531 0 1 JFAF CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(=O)c1ccc(C)cc1 61947193 UBFCNFOEWCNFPH-JTNFPWQOSA-N 491.588 2.552 0 3 JFAF O=C(C[C@H]1C=C[C@@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1)NCc1ccc(Cl)c(Cl)c1 95605464 LRDWIZFOJOHHOT-CDHQVMDDSA-N 485.389 2.663 0 3 JFAF CNC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 764887 BHTGEUMFEXUIBC-DFQSSKMNSA-N 472.586 2.508 0 1 JFAF N=C(N)c1ccc(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)cc1 2047636 VXONTEUOQXFJJS-UHFFFAOYSA-N 462.984 2.872 0 1 JFAF in-vivo CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CC(=O)c1ccccc12 27732728 XPZZXPBMRIRRFR-JOCHJYFZSA-N 463.578 2.572 0 1 JFAF CC[C@@H](C)CC(=O)O[C@@H]1OC=C(COC(=O)[C@H](OC(C)=O)C(C)C)C2=C[C@H](OC(C)=O)[C@@]3(CO3)[C@H]21 34773287 XACDKHBZZCTLAX-VYJSZGDLSA-N 494.537 2.594 0 1 JFAF biogenic,in-vitro COC(=O)[C@]12CN(C)C[C@](C(=O)OC)(C1=O)[C@H](c1cccc(C)c1)N(C)[C@H]2c1cccc(C)c1 36221442 AVWRCQVFTFTWCN-RGXZNCPUSA-N 464.562 2.865 0 1 JFAF CCNc1nc(N2CCC(CNC(=O)c3cnccn3)CC2)nc2cc(OC)c(OC)cc12 82119350 UHQXNRNDLMKWTD-UHFFFAOYSA-N 451.531 2.515 0 1 JFAF CCCCO[C@H]1C[C@H](C(=O)N[C@H](CO)Cc2ccccc2)N(C(=O)Cc2ccccc2OC)C1 82198153 GTJNUOJLRNZIBB-KMDXXIMOSA-N 468.594 2.744 0 1 JFAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3cncnc3)cnc2O[C@@H]1CN(C)C(=O)c1cccc(F)c1 95708548 XIASHNOIPGUFTA-HKARXFIJSA-N 493.539 2.670 0 1 JFAF NCCc1c[nH]c2ccc(OCCN3CCN(CCOc4ccc5[nH]cc(CCN)c5c4)CC3)cc12 96903904 AIESARVMTCGTRZ-UHFFFAOYSA-N 490.652 2.727 0 1 JFAF CNS(=O)(=O)Nc1cccc(Cc2c(CF)c3ccc(OC(=O)N(C)C)cc3oc2=O)c1 103251039 BVZSCIBPDJIGSJ-UHFFFAOYSA-N 463.487 2.790 0 1 JFAF CCCCN(C1=C(N(C)C)c2ccccc2S1(=O)=O)S(=O)(=O)c1ccc(C(=O)O)cc1 115228702 OHQXZPMDMLZCHW-UHFFFAOYSA-N 464.565 2.851 0 1 JFAF C[C@H]1COC2(CCN(S(=O)(=O)c3cc(-c4cccc[n+]4[O-])cc(C(F)(F)F)c3)CC2)O1 169350160 ZATSXVXSPDJRDJ-AWEZNQCLSA-N 458.458 2.922 0 1 JFAF COc1ccc([C@@H]2CN=C3C(=O)c4c(c(CCN)cn4S(=O)(=O)c4ccc(C)cc4)C(=O)[C@@H]32)cc1 169729569 YWYCAOZGLBMZRB-RBBKRZOGSA-N 491.569 2.777 0 1 JFAF C[C@H]1COCCN1c1cc(-c2cnc(N)nc2)nn2c(C3CCN(Cc4cccnc4)CC3)cnc12 208391204 OKUBRDDFTLJQEH-SFHVURJKSA-N 485.596 2.768 0 1 JFAF COc1cc(/C=C/C(=O)NCCCCN(CCCN)C(=O)/C=C\c2ccc(O)cc2)ccc1O 238787615 UJHVBSWQSHMQJB-MGDWIPCISA-N 467.566 2.907 0 1 JFAF Nc1nc(O)c2nc(CC34C[C@@H]5C[C@H](C3)CC(n3ncc(Cl)c(Cl)c3=O)(C5)C4)[nH]c2n1 587088064 INPRSPWEROQMSA-PHHAZCNJSA-N 462.341 3.042 0 1 JFAF NS(=O)(=O)c1cccc2nc([C@@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c12 587107597 CPTVTCMWAKZFJA-ZDUSSCGKSA-N 474.486 2.755 0 1 JFAF CS(=O)(=O)Nc1cccc(Cn2c(=O)oc3cc(OC(=O)c4ccccc4)ccc3c2=O)c1F 653899210 HQMTYBQAVSAJOJ-UHFFFAOYSA-N 484.461 2.733 0 1 JFAF O=C1[C@@H]2Cc3nc[nH]c3[C@]3(c4ccccc4OC[C@]34C[C@@H]4c3ccccc3)N2C(=O)[C@@H]2CCCN12 963225510 VEPDIJRWVOSLRW-HLSPEWHISA-N 466.541 2.978 0 1 JFAF COc1cc2c(N)nc(N3CCN(C(=O)C[C@@H](N)c4ccc(F)cc4)C[C@@H]3C)nc2c(F)c1OC 1772655778 GLZXHZBTSXGKHA-SUMWQHHRSA-N 486.523 2.635 0 1 JFAF CC(C)S(=O)(=O)C(C)(C)c1cc(-c2c[nH]c(=N)cc2C(F)(F)F)nc(N2CCOCC2)n1 1857647166 BTOIEYWISNDPOS-UHFFFAOYSA-N 473.521 2.865 0 1 JFAF CNC[C@@H]1CCN(C(=N)NC2CCCCC2)C[C@]12[C@H]1CC[C@@H](C)[C@@]23C[C@@H](O)C(C(=O)O)=C3C1 2356832501 JVNMLULWOGISFE-QTJGRXIASA-N 458.647 2.953 0 1 JFAF CC(C)CCn1c(=O)c(C2=Nc3ccccc3S(=O)(=O)N2)c(O)c2ccc(C(=O)O)cc21 1489276 SVFGDOWJVNPRKW-UHFFFAOYSA-N 455.492 2.822 0 1 JFAF CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN1CCC(O)CC1)CCCC3)C(=O)N2 13588492 SKMKVAWCYDFONZ-JWGURIENSA-N 498.649 2.684 0 1 JFAF CCOC(=O)N1CCC([C@@H](NS(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)C(=O)O)CC1 13863401 ILTCMGUVAAYHSE-OAQYLSRUSA-N 476.551 2.962 0 1 JFAF CC(C)CC(=O)O[C@@H]1OC=C(COC(=O)CC(C)(C)O)C2=C[C@H](OC(=O)CC(C)C)[C@@]3(CO3)[C@H]21 14771172 QHYRSOLVOPZTHU-SEBHOYJNSA-N 480.554 2.803 0 1 JFAF endogenous,in-man CNC(=O)[C@@H]1Cc2ccc(NS(=O)(=O)O)cc2CN1C(=O)CCc1ccc(C(F)(F)F)cc1 14952725 RNKQOCLOIZCHGC-SFHVURJKSA-N 485.484 2.552 0 1 JFAF O=C(N[C@@H](Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@@H]1P(=O)(O)O)c1ccccc1 26007808 KVLXPTXVARQEJJ-UGKGYDQZSA-N 458.451 2.503 0 1 JFAF COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1ccc(OS(C)(=O)=O)cc1)CC2 29251510 CDXYAIRKZIXZPA-UHFFFAOYSA-N 490.622 2.534 0 1 JFAF CC(=O)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 45374054 YUKYGENZGHHHBR-UHFFFAOYSA-N 465.312 2.969 0 1 JFAF O=C(NN1CN(Cc2ccccc2)[C@@H](Cc2ccccc2)C1=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1 64564832 MSPNJJZOKKNLPX-FTJBHMTQSA-N 482.584 2.980 0 1 JFAF COc1cc2nc(N3CCC(CNC(=O)c4ccoc4)CC3)nc(NC[C@H](C)O)c2cc1OC 82119338 MTCHGGWFTDIODQ-HNNXBMFYSA-N 469.542 2.679 0 1 JFAF CCC(=O)N1[C@@H]2c3ccc(-c4ccccc4F)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NC1CCCC1 95880090 XHGQNGDTNHCWDO-KXHCOYLBSA-N 467.541 2.613 0 1 JFAF CO[C@H](CN(C)C(=O)c1ccccc1F)[C@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(C)cc1 95899033 NDGBDPWBOPYDPZ-DNVFCKCGSA-N 480.602 2.929 0 1 JFAF Cn1c(-c2cn(CCOCCOCCOCCN)nn2)nc(-c2ccc(F)cc2)c1-c1ccncc1 103259490 PUSXRBFWCZSEET-UHFFFAOYSA-N 495.559 2.555 0 1 JFAF CC1(C)C(=O)N(C2[C@@H]3CC4C[C@@H]2CC(C(N)=O)(C4)C3)C[C@@H]1COc1ccc(-n2cncn2)cc1 113590554 NQCWDFHXAMUWTF-TVKNYZKOSA-N 463.582 2.811 0 1 JFAF C[C@]12CC[C@H](OS(=O)(=O)O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](c3ccc(=O)oc3)C[C@@H](O)[C@@H]12 135685523 CDKLBKBBBFVLBD-SHWKVQTGSA-N 482.595 2.896 0 1 JFAF COCCNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)ncc1Br 149063481 CGGNFUYVAOAREX-UHFFFAOYSA-N 466.336 2.522 0 1 JFAF Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC[C@H](NCCO)CC1 169699383 VPKMYTCVJDUUTQ-ZDUSSCGKSA-N 491.568 2.597 0 1 JFAF CC(=O)O[C@@H]1O[C@H](c2ccc3c(c2)OCO3)[C@@H]2[C@H]1[C@@H](c1ccc3c(c1)OCO3)O[C@@H]2OC(C)=O 238743498 DPUJAJOKCAQWRZ-WQRAYAPSSA-N 470.430 2.998 0 1 JFAF CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@@]2(C)C3=C(C[C@H]2O)[C@@H]2C[C@H]4O[C@]45[C@@H](O)[C@@H](O)CC(=O)[C@]5(C)[C@H]2CC3)C1 255263974 RYLWKUXPXHPXJX-HBDVTSPDSA-N 486.605 2.610 0 1 JFAF Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC3CN(S(C)(=O)=O)C3)[nH]c3ccc(Cl)cc23)c1 1857557138 GRLZABPZWOHSMZ-UHFFFAOYSA-N 496.010 2.645 0 1 JFAF O=C(N1CCN(c2ncnc3[nH]cc(Br)c23)CC1)C1(c2ccccc2)CCNCC1 1857645304 DKWIVDDHHMVQND-UHFFFAOYSA-N 469.387 2.690 0 1 JFAF CC(C)CCc1ccc2[nH]cc(OC(=O)[C@@H]3O[C@](O)(CO)[C@@H](O)[C@H]3OCc3ccccc3)c2c1 2356294521 PSISBDLPCPJFOG-CONSUNNSSA-N 469.534 2.688 0 1 JFAF C[C@@H]1[C@]2(OC[C@H](C)C[C@H]2O)O[C@@H]2C[C@@]3(O)[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@]12O 2356332066 ACGOWVMZBJLEQS-IQDYOACNSA-N 462.627 2.915 0 1 JFAF Cc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCN4C(=O)CCC(=O)O)C[C@H]2C)c1 13110815 JJEOFNAMNSZZRO-GOSISDBHSA-N 471.579 2.648 0 3 JFAF C[C@@]1(C(=O)NS(=O)(=O)c2cccc(OC(F)F)c2)CCN1C(=O)CCc1cccs1 61902472 BDOOKGATBNBGPP-IBGZPJMESA-N 458.508 2.778 0 3 JFAF OC[C@H](O)[C@H](O)[C@@H](O)c1nn(-c2ccc(Cl)cc2)c2nc3cc(Cl)c(Cl)cc3nc12 17196124 AVORHLCCZHJPOW-WBAXXEDZSA-N 469.712 2.676 0 1 JFAF COc1ccc(S(=O)(=O)Nc2ccc(I)cc2)cc1N1CCNCC1 27651330 JAMPQSRVTCTOFM-UHFFFAOYSA-N 473.336 2.510 0 1 JFAF CN1CCN(c2ccc(C(=O)Nc3[nH]nc4c3CN(C(=O)Cc3ccsc3)C4)cc2)CC1 28476358 VRMFCSGALWSPQI-UHFFFAOYSA-N 450.568 2.560 0 1 JFAF CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CC1)CC(=O)c1ccccc1O2 38157270 PWYFBILTTKVNAG-JOCHJYFZSA-N 488.588 2.959 0 1 JFAF CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(OC)nc3)ncc2c1=O 40423029 HBLRDVRCACKNEQ-UHFFFAOYSA-N 458.478 2.708 0 1 JFAF COc1nsnc1N1CCN(C[C@@H](Cc2cccnc2)NC(=O)C2(C)CCCCC2)CC1 52541673 SWKBPFACSXLZFM-LJQANCHMSA-N 458.632 2.762 0 1 JFAF CCNC(=O)Cn1c(-c2cccc(Cl)c2)nc2ccc(OCCCN3CCOCC3)cc2c1=O 66079188 IOURICJRASUOGW-UHFFFAOYSA-N 484.984 2.954 0 1 JFAF CC(=O)NCSC[C@H](NC(=O)c1csc(Nc2ccccc2)n1)C(=O)OCCc1ccccn1 82084469 PFUXAEMMHBINLJ-FQEVSTJZSA-N 499.618 2.993 0 1 JFAF CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1[C@@H](C)CC 82166492 LXFDYQJLVUCQMM-WWPVKYPJSA-N 472.630 2.811 0 1 JFAF CCOCCC(=O)Nc1c2n(c(=O)n(Cc3ccc(Cl)c(Cl)c3)c1=O)C[C@H](CC)N2 82228007 BGJBGALGBHXYEJ-ZDUSSCGKSA-N 455.342 2.934 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccc(F)cc2)Oc2ncc(Br)cc2C1=O 95731354 WRXISDPBFZAALF-TYILLQQXSA-N 494.361 2.976 0 1 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)Cc1cccc(C(F)(F)F)c1 95810238 DXNYPMFBKGSJNE-JBYIUTFZSA-N 497.562 2.953 0 1 JFAF CNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4cccc(F)c4)cc3C(=O)N2C)O1 95888616 JQIQBPQYHBYCGZ-LMNJBCLMSA-N 455.486 2.595 0 1 JFAF CCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4ccccc4)cc3C(=O)N2C)O1 95891928 NYOZZLGEOQLALK-UZKOGDIHSA-N 451.523 2.846 0 1 JFAF O=C1[C@@H]2[C@H]([C@H]3C=C[C@H]2C3)S(=O)(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 100668115 FFDLQGOMELVLNH-USNOLKROSA-N 483.556 2.970 0 1 JFAF NS(=O)(=O)OC[C@@H]1C[C@@H](Nc2ncnc3[nH]c(-c4cccc5c4oc4ccccc45)nc23)C[C@@H]1O 114582693 GQNADCYVWTYYAY-AHIWAGSCSA-N 494.533 2.691 0 1 JFAF CC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cncc(F)c1 220889293 WBBGBYCWLKDJJV-AWEZNQCLSA-N 465.880 2.962 0 1 JFAF O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@@](O)(c3nccs3)CC2)C1 261120555 JLFWTJWOIYEEIK-CYWCHRQTSA-N 482.528 2.523 0 1 JFAF CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cc(F)cc(C(=O)O)c4[nH]3)cccc12 586936238 OSDWDFQBJNVZOJ-QGZVFWFLSA-N 499.524 2.514 0 1 JFAF COc1cccc2nc([C@@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c12 586937090 QDJYCMFGCQDNLF-OAHLLOKOSA-N 457.961 2.679 0 1 JFAF C[C@@]1(c2ccc(OCC(=O)N3CCOCC3)cc2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962766554 OJCYOXGUOJGIRO-REWPJTCUSA-N 462.468 2.833 0 1 JFAF COC(=O)[C@@H]1C[C@@]2(CCN1C(=O)OC(C)(C)C)N[C@H](C(=O)O)Cc1c2cnc2ccccc12 963227153 MQMGZLBGKCSEOX-AXHZCLLHSA-N 455.511 2.602 0 1 JFAF COc1cc2c(N)nc(N3CCN(C(=O)C[C@@H](N)c4ccccc4F)C[C@@H]3C)nc2c(F)c1OC 1772571199 DZBBLJMYFBSBOJ-SUMWQHHRSA-N 486.523 2.635 0 1 JFAF O=C(c1cc(Cc2nnc(O)c3ccccc23)cc(F)c1F)N1CCN(C(=O)[C@H]2CCCO2)CC1 1857631138 XFRXRPJBRQUNFY-OAQYLSRUSA-N 482.487 2.668 0 1 JFAF CCCC(=O)O[C@H]1[C@H](O)[C@@]23[C@@H](O)OC(=O)[C@H]2[C@@H](C(=O)OC)CC[C@H]3[C@@]2(C)CCCC(C)(C)[C@@H]12 2356789538 DKGWQBCPXVGSNT-VLSNRJLBSA-N 466.571 2.582 0 1 JFAF CC1(C)C=Cc2c(ccc3c4c(n(O)c23)C(C)(C)[C@H]2C[C@@]35CCCN3C(=O)[C@@]2(NC5=O)C4=O)O1 2356867715 WUZAONONDREMBU-MYFBNQOLSA-N 461.518 2.786 0 1 JFAF O=C(NC[C@@H]1COc2ccccc2O1)[C@H]1CCCN(S(=O)(=O)c2cccc3cccnc23)C1 6578153 XSVSSUPFXSCSCM-RBUKOAKNSA-N 467.547 2.592 0 3 JFAF CNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Nc4ccccc4)cc3C(=O)N2C)O1 95888552 AUSMHQLGJIQOBG-SLYNCCJLSA-N 452.511 2.847 0 3 JFAF Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCc1ccc2c(N)noc2c1 13818842 BWHHUKZTZHSFLM-UHFFFAOYSA-N 468.464 2.795 0 1 JFAF CCCOC(=O)[C@@H]1[C@H](c2cc(OC)c(OC)c(OC)c2)c2cc3c(cc2[C@H](O)[C@H]1CO)OCO3 29207230 FUSXPVGHDCOTLP-YYLLSARXSA-N 474.506 2.798 0 1 JFAF C[C@H](N)C(=O)NCc1ccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2F)s1 40395413 HRRYWPRDAOKUSC-NSHDSACASA-N 469.464 2.985 0 1 JFAF CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC3=NC[C@H](C)N3)[C@H]2SC1 40620069 IVWIATXPIWZGBK-XKDCRVNJSA-N 462.575 2.814 0 1 JFAF COc1ccc(Oc2ncccc2C(=O)NC[C@@H](O)CN2CCN(c3ccccc3OC)CC2)cc1 40938456 UCQLKMPQDPBBLM-HXUWFJFHSA-N 492.576 2.804 0 1 JFAF S=C(NC[C@H]1C[C@H]2CCN1C[C@@H]2CN1CCN(c2ccccn2)CC1)Nc1ccccc1 43527462 GBHALPHPQYOENW-FUPPJEDESA-N 450.656 2.901 0 1 JFAF biogenic O=C(NCCCNCCCCNCCCNC(=O)NCc1ccccc1)NCc1ccccc1 49109459 XMOONQOTHODVAU-UHFFFAOYSA-N 468.646 2.725 0 1 JFAF COCCCOc1cncc(-c2cc3c(cn2)CCc2c-3[nH]c3c2C(=O)NCC32CN(C)C2)c1 72108130 GSLSEAKPERDTFS-UHFFFAOYSA-N 459.550 2.579 0 1 JFAF CC[C@@H](COC)Nc1nc(NCCCNC(=O)c2cnccn2)nc2cc(OC)c(OC)cc12 82118736 KFXGGWPTKMRCAE-HNNXBMFYSA-N 469.546 2.506 0 1 JFAF CNC[C@H]1Oc2c(NC(=O)c3nc4ccccc4s3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C 95853568 YQJJHWKDDJGBPX-QMTMVMCOSA-N 468.579 2.988 0 1 JFAF Nc1ncc(-c2ccc(C3(c4noc(-c5ccc(N6CC[C@@H](O)C6)nc5)n4)CCC3)cn2)cn1 96175447 DOLUEZAZIQUQJF-GOSISDBHSA-N 456.510 2.607 0 1 JFAF CCNC(=O)c1ccc(N2CCN(Cc3cc4c(c(OC)c3)O[C@H](C)C(=O)N4)CC2)c(C)c1 96274103 KYBWYVRJCBHOGL-QGZVFWFLSA-N 452.555 2.795 0 1 JFAF COc1ccccc1N1CCN(C[C@@H]2COC3(CCN(C(=O)c4ccccc4)CC3)O2)CC1 299835798 LVRQFEKCQMNAQB-JOCHJYFZSA-N 451.567 2.865 0 1 JFAF Cc1cc(=O)oc2cc(NC(=O)CC[C@H](CNC(=N)N)NC(=O)OCc3ccccc3)ccc12 306120814 UAWYNOQQJGUYHW-GOSISDBHSA-N 465.510 2.598 0 1 JFAF NC(=O)C1CCN(c2nc3ccccn3c(=O)c2[C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)CC1 587528003 VYSHSIFFHGJSCW-OAQYLSRUSA-N 472.545 2.982 0 1 JFAF COC(=O)C[C@@H]1N(C(=O)OC(C)(C)C)CC[C@@]12N[C@H](C(=O)O)Cc1c2cnc2ccccc12 963228212 NTVYLIGZWKRLCZ-JXQFQVJHSA-N 455.511 2.602 0 1 JFAF CCN1CCN([C@@H](c2nc(C(=O)OC)cc3c2[nH]c2ccccc23)c2nnnn2C(C)(C)C)CC1 1857552728 PGHWVGVOMBRMGT-QFIPXVFZSA-N 476.585 2.971 0 1 JFAF COc1cncc(-c2cccc(C(=O)NCNC(=O)[C@H](CC3CCCC3)CN(O)C=O)c2)c1 1857596768 NQSRCZIIPFGOHW-OAQYLSRUSA-N 454.527 2.605 0 1 JFAF COc1ccc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@](C)(CC[C@]4(O)C(C)(C)[C@H](O)CC(=O)[C@]42C)O3)cc1 2356325463 OQZMMSBLGYHONG-QVXINJLESA-N 484.545 2.631 0 1 JFAF CC=C(C)C(=O)O[C@@H]1[C@@H](OCC2=C[C@]3(C)CC[C@@H]4[C@@H](C)CC[C@@]43[C@@H]2C)O[C@H](CO)[C@H](O)[C@H]1O 2356526555 BQCNGCWFJFGEPR-FOYWMIEKSA-N 464.599 2.729 0 1 JFAF CCN(CC)C(=O)C1=C(C)N(Cc2ccc(OC)cc2)C(=O)[C@@H](CC(=O)NCCCN(C)C)C1 61923556 QMXQDVAOVWBVMC-OAQYLSRUSA-N 472.630 2.644 0 3 JFAF COC(=O)[C@@]12CCCCC3=C1N(CCC3)C(=O)[C@H]2CC(=O)NCc1ccc(OC)c(OC)c1 203468960 GXMDEIRYYYCYQM-IQGLISFBSA-N 456.539 2.950 0 3 JFAF COc1ccc(CCNC(=O)[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2cnccn2)cc1OC 768550 KILXHAQNKMYNMS-JTHBVZDNSA-N 490.560 2.653 0 1 JFAF C[C@@]12C(=O)N(CCO)CC(=O)N1C[C@H](c1ccc(Br)cc1)c1c2[nH]c2ccccc12 2138176 PXTBWVIKJRUVQX-UZUQRXQVSA-N 468.351 2.954 0 1 JFAF biogenic Cc1cccc2c1NC(=O)[C@H](C(C)C)N([C@@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)C2=O 2486007 UFZWGEPQQAXTOV-FGCOXFRFSA-N 482.625 2.587 0 1 JFAF CC(C)c1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)N4CCOCC4)c(=O)c3c2)cc1 9680206 VDVCSZXFUKLFEF-UHFFFAOYSA-N 455.536 2.925 0 1 JFAF O=C1C[C@@H]2NCCCNCCCCN(CCCN1)C(=O)[C@@H]1c3cc2ccc3O[C@@H]1c1ccc(O)cc1 13370450 ASCIWXOCZAWSON-HUROMRQRSA-N 492.620 2.752 0 1 JFAF CC(C)Nc1nc(Cl)c(-c2ccccc2)n(CC(=O)NCc2ccc(C(=N)N)cc2)c1=O 13526971 IMDXFNQHUOXZGL-UHFFFAOYSA-N 452.946 2.984 0 1 JFAF C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@@]3(O)[C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C 44360805 PALNVKJXLYYHQJ-DKVRULTJSA-N 462.627 2.915 0 1 JFAF CCOc1cc(C(=O)NC)ccc1O[C@@H](C)C(=O)N1CCN(C(=O)c2ccccc2)C[C@H]1C 45255417 YTCVDWZODHXBLK-MSOLQXFVSA-N 453.539 2.585 0 1 JFAF CC(=O)O[C@@]12C=C(C)[C@@H]([C@H](C)C1)[C@H]1C(=O)N(CCCN3CCN(c4ccccc4)CC3)C(=O)[C@H]12 58539333 WYGBIRAMGFCIIV-CFCGIFGPSA-N 465.594 2.718 0 1 JFAF O=C1N[C@H](c2ccccc2)CN1S(=O)(=O)c1ccc2c(c1)CCCN2C(=O)C(F)(F)F 72177999 XARSNVGQJBZUKJ-INIZCTEOSA-N 453.442 2.983 0 1 JFAF CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2OC[C@@H](C)NC[C@H]1C 95679973 BOASVKONMDYLGU-YVHKJVDXSA-N 461.584 2.581 0 1 JFAF COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OC[C@H](C)NC[C@@H](C)[C@@H](OC)CN(C)C3=O)cc1 95688128 BZTZLQFAZUSDNR-DGGJZMOXSA-N 491.610 2.590 0 1 JFAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(C)=O)CC31CN(C(=O)Nc2ccccc2F)C1 95793861 FUEKNFTXOVIIEY-FQEVSTJZSA-N 452.486 2.997 0 1 JFAF C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N[C@@H](C)c3ccccc3)[C@H]2N1Cc1cncnc1 95880605 NPRCHFUDKAZVTQ-QQCRNOPPSA-N 485.588 2.713 0 1 JFAF CCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Cc4ccccc4)cc3C(=O)N2C)O1 95888930 GXKWPSLWOYKDML-XKCSPQBFSA-N 465.550 2.775 0 1 JFAF CCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Cc4ccccc4)cc3C(=O)N2C)O1 95888932 GXKWPSLWOYKDML-KJXAQDMKSA-N 465.550 2.775 0 1 JFAF COc1ccc(NC(=O)N[C@@H]2CC[C@H](CCNS(=O)(=O)c3cccc(Cl)c3)O[C@H]2CO)cc1 95907544 NWUDVHKVRBWOCH-NRSPTQNISA-N 498.001 2.747 0 1 JFAF CCOc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCCN2CCN(C)CC2)cc1 104213979 MXWHVNYIJNGFNL-VPUSJEBWSA-N 493.652 2.997 0 1 JFAF Cc1ccc(N2CCN(S(=O)(=O)C[C@H]3CC[C@H](N(C)c4ncnc5[nH]ccc45)CC3)CC2)nc1 117612012 FTCVHXXIURBRGK-BGYRXZFFSA-N 483.642 2.808 0 1 JFAF CNC(=O)c1nn(-c2ccccc2)cc1NC(=O)c1nc(COC)ccc1Nc1cncnc1 169701679 VFNPVWNZMUNIIB-UHFFFAOYSA-N 458.482 2.559 0 1 JFAF COc1ccccc1N1CCN(CCCN2C(=O)[C@@H]3[C@@H]4C(C)=C[C@](OC(C)=O)(C[C@@H]4C)[C@@H]3C2=O)CC1 195194740 SZYCTBFARGECPN-LJHNIUTNSA-N 495.620 2.726 0 1 JFAF COc1ccc2nccc(NC(=O)C3(OC)CCN(C[C@H](O)c4ccc5c(c4)OCCO5)CC3)c2n1 207164896 PCRJQMGQHKLMDZ-FQEVSTJZSA-N 494.548 2.563 0 1 JFAF CCOC(=O)CCC(=O)O[C@H]1[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)O[C@H](C)C[C@@H]1N(C)C 238809255 NSYZCCDSJNWWJL-JSIYNEEFSA-N 862.064 2.680 0 1 JFAF CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1[C@H](C)CC 299877350 HCDPKBMYSZZKTA-MAODMQOUSA-N 479.021 2.766 0 1 JFAF COc1cc2nc(N(C)C[C@H](O)c3ccccc3)nc(N[C@H]3CCCCNC3=O)c2cc1OC 299882074 PDCMSPQMXPVHCS-ICSRJNTNSA-N 465.554 2.897 0 1 JFAF CC(C)(C)OC(=O)N1C[C@H](c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)C(F)(F)C1 587131932 GHDPFRXQPVOTAP-CQSZACIVSA-N 472.514 2.553 0 1 JFAF CC(=O)O[C@@H]1CC[C@](C)(OC(C)=O)[C@H]2O[C@@H](C[C@]1(C)O)[C@@H]1[C@@H]2[C@H](C(C)C)[C@H](O)C[C@]1(C)OC(C)=O 2356577398 CMFFEVGUTXFGMQ-GCCJAWMWSA-N 498.613 2.533 0 1 JFAF CON(CCCCC=CCCCCCCCCc1cccnc1)[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O 2356598707 YPJONPXFFNCTJJ-JQSCXEDISA-N 480.646 2.745 0 1 JFAF CO[C@H]1[C@H](C)O[C@@H](O[C@@H]2c3cc4c(Cl)c5c(c(O)c4c(O)c3C(=O)C[C@@H]2C)C(=O)NC5)C[C@H]1O 2356805579 ZWDMPSOTLXQLCF-LBKLTAIKSA-N 491.924 2.939 0 1 JFAF CC1(C)C=Cc2c(ccc3c2N(O)[C@@H]2C(C)(C)C=CN4C(=O)C5=CCCN5C(=O)[C@H]4C[C@@]32O)O1 2356813820 BUTPCFJEDGLWFG-XZLZDHACSA-N 463.534 2.907 0 1 JFAF CN(C)c1ccc(NC(=S)NC[C@H]2C[C@H]3CCN2C[C@H]3CN2CCN(C3=CC=C[CH]N3)CC2)cc1 2356858079 HGWDXCOAWDUCAA-TZBSWOFLSA-N 494.733 2.530 0 1 JFAF CS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(NCCCn2ccnc2)s1 8912371 BWJZIQDHECXPDT-UHFFFAOYSA-N 460.990 2.732 0 3 JFAF COc1ccc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCCN2CCCC2=O)c(OC)c1 4296283 GAAPODWBCWGBOQ-ISKFKSNPSA-N 451.523 2.924 0 1 JFAF CC(=O)Oc1cc(OC(C)=O)c(OC(C)=O)c2c1C[C@H]1C(=O)[C@@]3(CCc4ccccc43)C(=O)[C@H]1C2 5811813 XJVZXWIZAYAVHC-JVAFGIKQSA-N 476.481 2.830 0 1 JFAF Cc1cccc([C@H](O)CNC(=O)C2CCN(C(=O)Cn3c(=O)sc4ccc(Cl)cc43)CC2)n1 13440670 BRTWAQQFMHMIDO-LJQANCHMSA-N 488.997 2.508 0 1 JFAF CC(C)(C)OC(=O)c1cn(C[C@H]2CN(c3ccc(C4=CCS(=O)(=O)CC4)c(F)c3)C(=O)O2)nn1 13607966 YOKHGUKBISMGLV-INIZCTEOSA-N 492.529 2.600 0 1 JFAF CCOC(=O)N1CCC(S(=O)(=O)CCCCOc2ccc3nc4[nH]c(=O)[nH]c4cc3c2)CC1 13833423 MBBKSPFSMDARNV-UHFFFAOYSA-N 476.555 2.599 0 1 JFAF CC(C)(C)NC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)CSC1(C)C 26654720 URHJIBSBOJFXDI-FDFHNCONSA-N 497.661 2.983 0 1 JFAF Cc1cc(-c2nnn(Cc3ccc(C(=O)O)cc3)n2)cc(C(=O)NCc2ccc(F)c(F)c2)n1 45354418 DDIZQGYTODZYGV-UHFFFAOYSA-N 464.432 2.998 0 1 JFAF N[C@H](Cc1nc(-c2ccc(F)cn2)no1)C(=O)NC1=C(C(=O)O)C[C@H](c2cccc(F)c2)CC1 49111654 SVSZUQREUVBVAY-CXAGYDPISA-N 469.448 2.702 0 1 JFAF COc1cc2nc(NCCCNC(=O)C(N)=O)nc(NCc3c(C)cccc3Cl)c2cc1OC 82118832 FCOWAMKLDRVZNE-UHFFFAOYSA-N 486.960 2.624 0 1 JFAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(C(=O)NC(C)C)C[C@H]1C 95679586 ZGRPFHAQFUGOCY-JLHGSKIFSA-N 474.602 2.959 0 1 JFAF CO[C@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H](C)N(CCC(F)(F)F)C[C@H]1C 95691547 ICXHXZJPFKZHMO-CLCXKQKWSA-N 495.564 2.817 0 1 JFAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)NCC31CCN(S(=O)(=O)c2ccccc2)CC1 95865277 NHMASEOOQBTKMW-FQEVSTJZSA-N 455.580 2.546 0 1 JFAF COc1ccc(S(=O)(=O)N2CC[C@@H]3[C@@H](CO)Nc4ccc(Br)cc4[C@@H]32)cc1 95878153 JRNHIKOKVRFSSE-ATZDWAIDSA-N 453.358 2.996 0 1 JFAF CN(C)C[C@H](O)COc1ccc(NC2=C[C@@](O)(Nc3cc(C(F)(F)F)ccc3F)N=CN2)cc1 103525977 NCMGCAICQSAQFF-KKSFZXQISA-N 483.466 2.789 0 1 JFAF in-vitro CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)C[C@@H](O)[C@@]3(O)[C@@H]4CC=C5C=CCC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 201431239 QKOOJURCARFMON-AIHLBCDASA-N 486.605 2.514 0 1 JFAF O=C(O)[C@@H]1CCCC[C@H]1C(=O)N1CCc2ccccc2[C@@H]1CN1C(=O)c2ccccc2S1(=O)=O 299848422 PDWDRSUYBVVZJC-SBHAEUEKSA-N 482.558 2.848 0 1 JFAF Cc1c(OC[C@@H](C)OS(=O)(=O)O)cn2ncnc(Oc3ccc4[nH]c(CO)cc4c3F)c12 299853210 HOCRUTQKBXNDDN-SNVBAGLBSA-N 466.447 2.529 0 1 JFAF CN(CCOc1ccc2c(c1)[C@@H](Cc1ccccc1)[C@@H](N)CC2)S(=O)(=O)c1cn(C)cn1 473145525 WLJRRSKTKCRMJX-PKTZIBPZSA-N 454.596 2.719 0 1 JFAF O=C(c1cc2c(c(F)c1Nc1ccc(I)cc1F)OCC2)N1C[C@@H](O)CO1 1857757602 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COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(Cc1ccncc1)[C@@H](C)CO2 95687087 HZZNSJYIQKDLQG-YDIMBITNSA-N 484.597 2.673 0 1 JFAF COc1ccc(NC(=O)Nc2ccc3c(c2)[C@@H]2C[C@H](CC(=O)N4CCOCC4)O[C@H](CO)[C@@H]2O3)cc1 95899931 DTSBIWWAPJKANM-RIPRBREISA-N 497.548 2.583 0 1 JFAF CN1[C@H](C(=O)Nc2ccccc2)[C@]2(O)CC[C@]13[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 96924001 ZZFSAPRGSDOGSQ-QAJOSVNBSA-N 487.600 2.648 0 1 JFAF COC(=O)C1=NN(c2ccccc2)[C@H]2[C@H]3N(c4ccccc4)N=C(C(=O)OC)N3c3ccccc3N12 102920955 HPEWCQXSLZUOOT-PSWAGMNNSA-N 482.500 2.979 0 1 JFAF CN1CCN(CC(=O)N[C@@H]2CC=C(c3ccc(NC(=O)N4Cc5ccncc5C4)cc3)CC2)CC1 166745499 NBQIQYXUPSTLIQ-XMMPIXPASA-N 474.609 2.929 0 1 JFAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(NCc4ccc(Br)cc4F)nc23)N1 205048663 VNKHALGLGKZCPN-WCSRMQSCSA-N 486.305 2.998 0 1 JFAF CC(C)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(NC2CCN(S(C)(=O)=O)CC2)nc1 219049081 AUXZRHVPMQIECB-UHFFFAOYSA-N 498.646 2.904 0 1 JFAF in-vitro CC[C@H](C)CC(=O)O[C@H]1OC=C(COC(C)=O)C2=C[C@@H](OC(=O)CC(C)C)[C@@](O)(COC(C)=O)[C@@H]21 238733170 VJPHRAFHYZGASA-FLPVFDBPSA-N 496.553 2.577 0 1 JFAF C/C=C(\C)C(=O)O[C@H]1C[C@]2(OC(C)=O)O[C@@]1(C)CCC1=C(COC(C)=O)C(=O)O[C@@H]1/C=C\2C 238784864 YJALUVZAAUZICK-XSMUSRFVSA-N 462.495 2.828 0 1 JFAF COc1ccc(CCCC(=O)N2C[C@H](OCc3ccccc3)C[C@@H]2C(=O)N[C@@H](C)CO)cc1OC 299884915 URFNJJLIXHJVSN-WWPVKYPJSA-N 484.593 2.710 0 1 JFAF O=C(O)C[C@@H]1CCN(C(=O)COc2ccccc2)C[C@@H]1CCN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 2356388015 NUTNJKDFYJSSGA-LDVJMBRRSA-N 493.604 2.676 0 1 JFAF Cc1ccc([C@@H](CC(=O)O)NC(=O)CNC(=O)c2ccc(NC(=O)NCc3ccccc3)o2)cc1 13441563 BDICDHJCLYIIQR-LJQANCHMSA-N 478.505 2.972 0 1 JFAF COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2cccc(C(N)=O)c2)cc1 13443044 BFGLBNDSHKPMMN-WAIKUNEKSA-N 472.545 2.887 0 1 JFAF COC(=O)[C@H](Cc1cccs1)NC(=O)c1c(C)n(CCN2CCOCC2)c2c(OC)cccc12 13817315 ZTVSDIAUVJTDBW-FQEVSTJZSA-N 485.606 2.866 0 1 JFAF COc1ccccc1-c1ccnc(N[C@@H]2CO[C@@H]3[C@@H](NC(=O)Cc4cccs4)CO[C@@H]23)n1 25434406 UKGWQSSHSKMUAH-KKXYHZGYSA-N 452.536 2.519 0 1 JFAF biogenic CCCCNC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)Cc1cc(OC)ccc1C)C(C)C 26726879 KBSJWAVDWKXGHA-ZEVJAHDQSA-N 491.673 2.885 0 1 JFAF COCOC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@@H]2[C@@]3(C)C[C@@H](c4ccoc4)OC(=O)[C@H]3CC[C@]21C 28526900 ZTGLIBVUDOWBIV-JJKFDYOMSA-N 462.495 2.974 0 1 JFAF Cc1c(CN(C)C[C@@H](O)c2cc[nH]n2)sc2c(=O)c(C(=O)NCc3ccc(F)cc3)cn(C)c12 28822551 QTJSANFXFFHRHB-LJQANCHMSA-N 483.569 2.866 0 1 JFAF COc1cc(SC)ccc1C(=O)N[C@@H]1CCN2C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)[C@H]2C1 36356399 UOTLIECMUVFCPQ-NSISKUIASA-N 488.009 2.901 0 1 JFAF biogenic COc1ccc(CNC(=O)c2cc(-c3nnn(Cc4ccc(C(=O)O)cc4)n3)cc(C)n2)cc1 45358080 MVLDDHUTICQDIF-UHFFFAOYSA-N 458.478 2.729 0 1 JFAF O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CN([C@H]2CC[C@@H](c3ccccc3)C2)C[C@@H]1O 64559111 IIHHEHBOPFOTGB-MNAPGUCWSA-N 475.511 2.933 0 1 JFAF Cc1cnc(NN2CCOCC2)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1 89469358 BNZZOBPRCQKMDC-LJQANCHMSA-N 456.934 2.556 0 1 JFAF CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cccc(F)c3)ccc2OC[C@H](C)NC[C@@H]1C 95692779 FAXXRWNSKSYYIM-WCJKSRRJSA-N 479.574 2.720 0 1 JFAF O=C(Cc1cccnc1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(/C=C/c4ccccc4)cc3)[C@H]2C1 95795313 ZAAUORSXPDRDRM-NRNPJQQXSA-N 453.542 2.992 0 1 JFAF COc1cccc(-c2ccc([C@@H]3[C@H]4CN(S(=O)(=O)c5cn(C)cn5)CCCCN4[C@H]3CO)cc2)c1 95874746 BOMTVDPHMHLCLA-RMTZWNOUSA-N 496.633 2.709 0 1 JFAF CCCNC(=O)N1C[C@H](O)COC[C@H]2O[C@@H](CC(=O)N3CCC(Cc4ccccc4)CC3)CC[C@@H]21 95886771 OEHXBVIJAZNHFS-FQUZAXHOSA-N 487.641 2.587 0 1 JFAF COC(=O)[C@]12CN(C)C[C@@](C(=O)OC)(C1=O)[C@@H](c1ccc(F)cc1)N(C)[C@H]2c1ccc(F)cc1 100864410 ZEWPCTBEIMKDSX-IKVMQTKTSA-N 472.488 2.526 0 1 JFAF Nc1[nH]ccc2nc(CN3CCN(S(=O)(=O)c4cc5ccc(Cl)cc5s4)CC3=O)cc1-2 100935042 FMTDDSTZJAFGJG-UHFFFAOYSA-N 475.983 2.998 0 1 JFAF CC(=N)[PH](O)(O)C[C@@H](CCCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O 169729428 ZNCKCQFPCKMNBK-XXBNENTESA-N 484.537 2.881 0 1 JFAF Cc1ccc(C(=O)Nc2cccc([C@@H]3c4[nH]cnc4C[C@H]4C(=O)N5CCC[C@H]5C(=O)N43)c2)cc1 963205288 NTTVEBGCSJKGCI-QNWVGRARSA-N 455.518 2.818 0 1 JFAF COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@@H](N3CC[C@H](O)C3)CCC[C@@H]21 1772578081 BEWAPTMRQKYOSC-LDBRAYGESA-N 470.397 2.803 0 1 JFAF O=C(CCc1ccc(C(F)(F)F)cc1)Nc1ccc(CCC(=O)N2C[C@H](O)[C@@H](O)C2)cc1 1772610115 COMPYHBURLHVNJ-PMACEKPBSA-N 450.457 2.773 0 1 JFAF CC[C@H](C)[C@H](NC)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)NC=Cc2ccc(cc2)O[C@@H]1C(C)C 2356464192 ARFZEJYVBXGWDN-PIAWWSJMSA-N 486.657 2.840 0 1 JFAF CCCCCC[C@H](O)C=CC(=O)O[C@@H]1[C@H](C)O[C@](C)([C@H](OC(C)=O)[C@H](C)C(=O)O)[C@@H](O)[C@@H]1C 2356706021 OEOZRSNZAPXESQ-FMVKJDKZSA-N 472.575 2.613 0 1 JFAF COc1cccc(N2CCN(C(=O)[C@@H]3[C@H]4C=C[C@@]5(CN(Cc6ccccc6Cl)C(=O)[C@H]35)O4)CC2)c1 248116925 BYZCBTXPYHQRRF-INADMSBESA-N 493.991 2.979 0 3 JFAF COc1ccccc1NC(=O)Cn1c(=O)oc2cc(S(=O)(=O)NCc3ccccc3)ccc21 8604847 HPWUVCZDCDYOLS-UHFFFAOYSA-N 467.503 2.720 0 1 JFAF CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)COn1nnc2ccccc21 26388936 QPOCKZIOZQZXGH-FPOVZHCZSA-N 481.553 2.665 0 1 JFAF COc1cc(N(C)[C@@H]2CCN(C)C2)c2[nH]c(C(=O)Nc3ccc(N4CCOCC4)cc3)cc(=O)c2c1 28642568 CCKNGITYOWMMON-HXUWFJFHSA-N 491.592 2.766 0 1 JFAF CN1CCN(CCCNC(=O)[C@H]2CCCN2C(=O)c2coc(-c3ccc4ccccc4c3)n2)CC1 82085405 FWDWWKFNEUOOFT-XMMPIXPASA-N 475.593 2.853 0 1 JFAF CCCNC(=O)N1CC2(CCN(C(=O)c3cnccn3)CC2)c2c([nH]c3cc(OC)ccc23)[C@H]1CO 95865476 FXFYVYPUXLJDKE-OAQYLSRUSA-N 492.580 2.609 0 1 JFAF COc1cccc(S(=O)(=O)N2CC[C@H]3[C@@H](CO)Nc4ccc(Br)cc4[C@H]32)c1 95878391 YCWPBIGWSVCGMD-IPELMVKDSA-N 453.358 2.996 0 1 JFAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2ccc(Cl)cc2)O1)Nc1nccs1 95886075 LKFFAURRJBNZDA-YDZRNGNQSA-N 451.976 2.935 0 1 JFAF CCCCCC[C@H](O)/C=C/C(=O)O[C@H]1[C@H](C)O[C@](C)([C@@H](OC(C)=O)[C@@H](C)C(=O)O)[C@@H](O)[C@@H]1C 238741237 OEOZRSNZAPXESQ-XLWGWGPTSA-N 472.575 2.613 0 1 JFAF CCN(CC)C(=O)C1CCN(S(=O)(=O)C[C@H]2CC[C@H](N(C)c3ncnc4[nH]ccc34)CC2)CC1 261188646 YGLRNNWALJHESR-KESTWPANSA-N 490.674 2.863 0 1 JFAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)[C@H](C)CC)N(C(=O)c2cc(OC)ccc2OC)C1 299875127 CNJRKAMWBDQZLR-KRZXBLKESA-N 450.576 2.627 0 1 JFAF CSc1ncccc1C(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 299885084 UXVVKMFYLQIQJN-SJBKTWHCSA-N 488.654 2.721 0 1 JFAF COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H](C)[C@H](O)c3ccccc3)N(C(=O)c3cnccn3)C2)c1 299887707 ZHDRNHANZCTUPJ-XHPZSVGJSA-N 490.560 2.523 0 1 JFAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3nccnc3I)[nH]c2c1 587186774 TYTKXDWBVLHNOG-UHFFFAOYSA-N 457.297 2.655 0 1 JFAF CCOC(=O)[C@H](OC(=O)c1cnn(C)c1)[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587581734 MDFYRWMCCGCLOD-NSXLHWASSA-N 466.446 2.635 0 1 JFAF COc1cccc(CNC(=O)c2cc(-c3nnn(C[C@H]4CC[C@@H](CO)CC4)n3)cc(C)n2)c1 653707388 BRPBEMWMZKEJPU-HDICACEKSA-N 450.543 2.781 0 1 JFAF CC(C)(O)[C@H]1C[C@@H](Nc2nc(NC3CCC3)nc(O)c2-c2nc3ccccc3s2)[C@H](O)[C@@H]1O 1772609974 GSBJKUJVAWSEHT-GGBBIFEXSA-N 471.583 2.716 0 1 JFAF 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QENOPGAYLBEIEH-KBHIOQAXSA-N 460.504 2.727 0 1 JFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)N(CC(N)=O)c1ccc(Cl)cc12 587692969 CTSOYPVBUPKXDL-HOGDKLEQSA-N 452.711 2.851 0 1 JFAF COCCNC(=O)c1cc([C@]2(c3ccccc3C)NCCc3ccc(C(=O)N(C)C)cc32)c[nH]1 962921668 CSGUMNFQBAGKRD-HHHXNRCGSA-N 460.578 2.839 0 1 JFAF Cc1c[nH]c(=NCc2ccnn2-c2nnc(N3CCC(C(=O)N[C@H]4CCCC[C@H]4C)CC3)s2)cn1 1857575734 XCPCXJRSRKPYJT-UZLBHIALSA-N 495.657 2.768 0 1 JFAF CC(=O)[C@]1(O)CC[C@]2(O)[C@]3(O)CC=C4C[C@H](O)CC[C@@H]4[C@@H]3C[C@@H](OC(=O)C=C(C)C(C)C)[C@@]12C 2356365187 HEZLCMUCJHAPTI-OSDLHOENSA-N 476.610 2.594 0 1 JFAF COC(=O)[C@@]1(C)[C@H]2CC(=O)[C@@H]3[C@@H](C)[C@@H](CC(=O)OCCN(C)C)CC[C@H]3[C@@]2(C)CC[C@H]1O 2356380737 PGXVHINAGNBIAC-JCBWVLRLSA-N 451.604 2.689 0 1 JFAF C[C@H]1CCCCN1CCCNC(=O)c1ccc2c(=O)n(Cc3cccc(F)c3)c(=O)[nH]c2c1 28640981 PIAFGUKCAQUVQS-KRWDZBQOSA-N 452.530 2.872 0 1 JFAF COc1cc(N(C)[C@H]2CCN(C)C2)c2[nH]c(C(=O)Nc3ccc(N4CCOCC4)cc3)cc(=O)c2c1 28642570 CCKNGITYOWMMON-FQEVSTJZSA-N 491.592 2.766 0 1 JFAF O=C(Nc1[nH]nc(C(=O)N[C@@H]2CN3CCC2CC3)c1Br)c1ccccc1Cl 28711955 RVSGAHUZHBKWPL-CYBMUJFWSA-N 452.740 2.902 0 1 JFAF COc1ccc(-c2cc(NC(=O)N3CCC(n4c(=O)[nH]c5ncccc54)CC3)c(=O)n(C)c2)cc1 29128592 DIKUASZNXNXSOM-UHFFFAOYSA-N 474.521 2.968 0 1 JFAF CS(=O)(=O)N(CCO)Cc1nc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)ns1 34891561 BGLWQDIXRWKLSN-UHFFFAOYSA-N 485.031 2.994 0 1 JFAF O[C@@H]1[C@@H](n2cnc3c(NCc4cccc(Br)c4)nc(Cl)nc32)SC[C@@H]1O 40956508 HMQUFUXKXUSFFV-WBIUFABUSA-N 456.753 2.822 0 1 JFAF CCOC[C@@]1(CN2CCN(c3ccccn3)CC2)COc2ccc3c(C)cc(=O)oc3c2C1=O 49034043 NMOAPABPZXEQNM-SANMLTNESA-N 463.534 2.917 0 1 JFAF CCOc1ccccc1N1CCN(CCC(=O)N2c3ccccc3C[C@@H]2C(=O)N(C)C)CC1 84708482 MKVOOZFINNRZBL-HSZRJFAPSA-N 450.583 2.644 0 1 JFAF COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccccn1)C[C@H](C)[C@H](OC)CN(C)C2=O 95680841 AEHDRULHYLOHNK-AXHZCLLHSA-N 484.597 2.673 0 1 JFAF C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c1ccc(F)cc1)O2 95702960 SCAIVNUIPZWANK-IMDOJKNISA-N 491.585 2.795 0 1 JFAF C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c1ccccc1F)O2 95732977 HDXAYIIPFHKWCX-KMUWJVLJSA-N 491.585 2.795 0 1 JFAF CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCC(F)(F)F)O[C@@H]1CO2 95889533 HIXNGWSKFWETLY-UWWQBHOKSA-N 486.491 2.666 0 1 JFAF O=C(C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1)NCC1CC1 95899981 TYQFRAHFUDYSNU-HYWXBTQMSA-N 490.553 2.537 0 1 JFAF O=C(C[C@H]1CC[C@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1)NCc1ccc(Cl)c(Cl)c1 95906149 QGJJAVUYJKYDOR-XPGWFJOJSA-N 487.405 2.887 0 1 JFAF Cc1ccnc(CNC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Nc2cn(C(N)=O)c3ccccc23)c1F 148121139 GYJUYVUNOREUHH-ACJLOTCBSA-N 456.453 2.671 0 1 JFAF NC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2c1CCc1ccc(NC(=O)C3CCCC3)cc1-2 165854704 GIZNLNXSBAHGAF-UHFFFAOYSA-N 479.562 2.513 0 1 JFAF CN(C(=O)c1ncccc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1)C1CCOCC1 169701867 SRJOZJSYRQCDCS-UHFFFAOYSA-N 474.525 2.786 0 1 JFAF O=C(OC1CCN(C[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1)c1cccc(F)c1 202158864 HMWGORDPNOMBLX-HSZRJFAPSA-N 460.456 2.905 0 1 JFAF CNC(=O)Cn1cc(-c2cnc3ccc(N(CCCO)c4cc(OC)cc(OC)c4)cc3n2)cn1 204167995 FRFIDSQIINSGEA-UHFFFAOYSA-N 476.537 2.777 0 1 JFAF Cc1nc([C@@H](O)CN2[C@H]3CC[C@H]2[C@H]2CC[C@H]3N2C[C@H](O)c2ccc3c(c2C)COC3=O)ccc1C#N 205537237 PQMILJXDEYIHAT-IFRRXRCGSA-N 488.588 2.687 0 1 JFAF Cc1cc(-c2nnn(C[C@H]3CC[C@H](C(=O)O)CC3)n2)cc(C(=O)NCc2ccc(F)c(O)c2)n1 253731394 AAZKNLZLBGJGQH-KOMQPUFPSA-N 468.489 2.709 0 1 JFAF CN(Cc1nc2c(Br)cnc(Br)c2[nH]1)S(=O)(=O)c1cccnc1 586929574 YIXACCBYTGIXJU-UHFFFAOYSA-N 461.139 2.699 0 1 JFAF O=S(=O)(c1ccc2nc(-c3nccnc3I)[nH]c2c1)C(F)(F)F 587186697 PIHVKXDUEUFTIU-UHFFFAOYSA-N 454.171 2.918 0 1 JFAF Nc1c(O)cccc1[C@]1(C[C@@H](N)C(=O)O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587340267 VMZQMMGKYGYPDH-PWAGRJGVSA-N 452.438 2.876 0 1 JFAF CN(C)C(=O)Oc1cccc(NC(=O)C2(N)CCN(c3ncnc4[nH]c5c(c34)CCCC5)CC2)c1 653856217 HNIKKHODIZOTRI-UHFFFAOYSA-N 477.569 2.834 0 1 JFAF O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2[C@H](c2nc3cccnc3s2)N1 963668088 QWOGSUAZIREFBK-PCCBWWKXSA-N 474.542 2.813 0 1 JFAF O=C(NC[C@@H]1C[C@H]2CCN1C[C@@H]2CN1CCN(c2ccccc2)CC1)c1ccc2c(c1)OCO2 2356827389 HQEXKRAMATVMHX-SFLYRZDNSA-N 462.594 2.678 0 1 JFAF C[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 787150 VOXVOZKQQBRZRA-PGRDOPGGSA-N 499.011 2.573 0 1 JFAF COc1cccc(Cn2c(=O)c(-c3cn(C)c4ccccc34)nc3cnc(N4CCNCC4)nc32)c1 4239141 DSPFSVGLZGLFSG-UHFFFAOYSA-N 481.560 2.812 0 1 JFAF COc1cc([C@H](c2cc(OC)c3c(c2)OCO3)[C@@H]2COC(=O)[C@@H]2COC(C)=O)cc(OC)c1O 13461602 KERKFCAENSLKLT-WHSLLNHNSA-N 474.462 2.631 0 1 JFAF biogenic COc1cc([C@@H]2O[C@H](c3cc(OC)c4c(c3)OCO4)[C@@H](COC(C)=O)[C@@H]2CO)cc(OC)c1O 14616641 JUEJBEWUMWMVJE-PCNTZYQVSA-N 476.478 2.747 0 1 JFAF biogenic O=C(c1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 72114827 XYNSDBBOAPXHBZ-UHFFFAOYSA-N 488.569 2.878 0 1 JFAF Cc1cccc2c1NC(=O)[C@H](C)N([C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)C2=O 82235974 NSVPLVHNXIBYSI-DPLHUUCSSA-N 492.620 2.789 0 1 JFAF Cc1cccc2c1NC(=O)[C@@H](C(C)C)N([C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)C2=O 82236164 UFZWGEPQQAXTOV-ZTCOLXNVSA-N 482.625 2.587 0 1 JFAF Cc1nc([C@H](NC(=O)C(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H]2CCCCN2)sc1CO 84669614 IFTIAXCADOQNHF-GOEBONIOSA-N 456.490 2.901 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2OC[C@H](C)NC[C@@H]1C 95688283 UUESXPWBZHXRCP-IUKKYPGJSA-N 475.611 2.889 0 1 JFAF CC(C)NC(=O)N(C)C[C@H]1Oc2cc(-c3ccncc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C 95710624 ZZEFBIAVKXEYDQ-JBYIUTFZSA-N 490.626 2.567 0 1 JFAF COc1ccccc1-c1nnn(CC(=O)N(C2CCCCC2)[C@@H](C)C(=O)NC2CCCC2)n1 95755340 ZJIZWTADKHNLKP-KRWDZBQOSA-N 454.575 2.957 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(C(F)(F)F)cc2)OCc2cn(nn2)CCCC1=O 95846531 QAXWADXATYBNKX-FGSXEWAUSA-N 497.562 2.953 0 1 JFAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)CN(C)C)CC31CCN(Cc2cccnc2)CC1 95868404 YMJGTQJKSPEALD-DEOSSOPVSA-N 491.636 2.553 0 1 JFAF O=C(Nc1ccc(F)cc1)N[C@@H]1CC[C@H](CCNS(=O)(=O)c2cccc(Cl)c2)O[C@H]1CO 95905064 XCGQTSQKFVBIMC-RLLQIKCJSA-N 485.965 2.878 0 1 JFAF O=C(C[C@@H]1C/C=C/CCC(=O)O[C@H](c2ccccc2)CNC1=O)N[C@H](CO)Cc1ccccc1 108874026 SQMVQEIRHYPBTH-NUVHMLCESA-N 464.562 2.853 0 1 JFAF COc1cccc(C(=O)NCc2noc(-c3nn(CCn4ccnc4)c4ccccc34)n2)c1OC 117047939 RPBWXSXHCBVZBP-UHFFFAOYSA-N 473.493 2.930 0 1 JFAF CC(=O)N1CCN(Cc2cn(CCCCCCOc3ccc4c(C)cc(=O)oc4c3)nn2)CC1 169311497 JDSGCOCOETYFKN-UHFFFAOYSA-N 467.570 2.996 0 1 JFAF CC(=O)O[C@@]12C=C(C)[C@@H]([C@H](C)C1)[C@H]1C(=O)N(OCCCN3CCN(c4ccccc4F)CC3)C(=O)[C@H]12 254128347 LUTVROQGKPPUEP-JSVNPDMWSA-N 499.583 2.788 0 1 JFAF C[C@H]1[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)CC[C@@H](C)C(=O)[C@@H](CO)CC=C[C@H]3[C@@H]2O[C@]12C 299807431 GLCQILWZXNNVNR-LKKPZKLXSA-N 481.589 2.603 0 1 JFAF O=C(O)c1nn(Cc2nc3ccc(I)cc3[nH]2)cc1I 587186566 ZDKNHDQMFJNCGI-UHFFFAOYSA-N 494.030 2.715 0 1 JFAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3C[C@H]4CC(F)(F)[C@H]4C3)n2)cc1OC(F)F 653671281 NEXYDZGOWLJGRG-RFGFWPKPSA-N 466.439 2.791 0 1 JFAF CCCN(C1(C(=O)NC2[C@H]3CC4C[C@H]2CC(C(N)=O)(C4)C3)CC1)S(=O)(=O)c1ccc(C)c(F)c1 653784876 VZISDVZNHTWFAH-ZPPYBUHOSA-N 491.629 2.864 0 1 JFAF O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2nc[nH]c3ncnc2-3)c1F)[C@H]1CCOC1 653850806 FVFZJRXMBNFYKM-NSHDSACASA-N 473.465 2.919 0 1 JFAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ncc(C(F)(F)F)cn2)C[C@H]1c1ccc(F)s1 1772645403 AJCPJIWACCYMTI-AWEZNQCLSA-N 492.520 2.911 0 1 JFAF C[C@H](F)COc1cnc(C(=O)Nc2csc([C@]34CO[C@@H](C)C[C@H]3CSC(=N)N4)n2)cn1 1772647838 WFZJVMNFHPJIGJ-DEFUNYHZSA-N 466.564 2.814 0 1 JFAF Cn1cc(NC(=O)c2cccc(-c3ccnc(NCC4CC4)c3)n2)c(C(=O)NCc2ncc[nH]2)n1 1857611099 WSGGEYUNGXSNTI-UHFFFAOYSA-N 471.525 2.604 0 1 JFAF O=C(c1ccccc1)N1CCN(C2CN(C(=O)c3ccc4c(ccn4-c4nccc(F)n4)c3)C2)CC1 1911581827 HZQQNOUZBMNAHC-UHFFFAOYSA-N 484.535 2.842 0 1 JFAF CO[C@@H]1[C@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@](O)([C@H](C)O)[C@@]5(C)CC[C@@H]43)C2)[C@@H]1O 2356615203 YYZQPDQBCGZPBO-IYYODFLYSA-N 494.669 2.928 0 1 JFAF 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450.601 2.747 0 1 JFAF CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1ccncc1)O2 95772599 KQAWHVHJNCBECU-RNHFSVANSA-N 497.640 2.893 0 1 JFAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)Nc3ccc4c(c3)OCO4)c2O[C@@H]1CN(C)C 95847177 YGXOCGRGPCYRIW-PONJGIIJSA-N 484.553 2.841 0 1 JFAF CN(C)C(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@@H]1N2CCc1ccccc1 95879898 FCRKEUAKKHPVAN-BPHNFWMXSA-N 475.564 2.949 0 1 JFAF CCCNC(=O)[C@H]1[C@H]2c3ccc(/C=C/c4ccccc4)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)c1ccncc1 95881793 QXUUMNXHRNLNCE-DDSVFJFCSA-N 498.583 2.744 0 1 JFAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCCc3ccncc3)O[C@@H]1CO2 95888744 HZZTWFWGGHUSNW-KJXAQDMKSA-N 480.565 2.560 0 1 JFAF C[C@H]1CN(c2ncc(C(=O)NC3[C@H]4CC5C[C@@H]3CC(O)(C5)C4)c([C@@H]3CCCO3)n2)C[C@@H](C)O1 103245497 NXWVVBLDHYPTTK-VZGNGYRISA-N 456.587 2.611 0 1 JFAF CC1CN([C@H]2Cc3ccc(OCCNS(=O)(=O)c4cn(C)cn4)cc3[C@@H]2Cc2ccccc2)C1 114195418 OMUNIDNULDRORK-DQEYMECFSA-N 480.634 2.980 0 1 JFAF 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CCOC(=O)C1=C(N)OC(C)=C([C@@]2(C)NCCc3nc4ccccn4c32)[C@@]12C(=O)Nc1ccccc12 962984285 CATLMFNALWDRCA-SXOMAYOGSA-N 485.544 2.623 0 1 JFAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@]1(C)c1ccc(Cl)c(S(N)(=O)=O)c1 963152139 UHAUMZWNXYDPIO-YJYMSZOUSA-N 487.987 2.954 0 1 JFAF O=C(Nc1cccc2c1OC[C@H]1CN(S(=O)(=O)c3ccc(Cl)cc3)CCN1C2=O)C1CC1 1772598668 UIQBXWWLZFMBHU-MRXNPFEDSA-N 475.954 2.596 0 1 JFAF CCC(=O)NCc1ccc(N=c2[nH]c(=Nc3ccccc3C(=O)NC)c3cc[nH]c3[nH]2)c(OC)c1 1857590278 SLGWUPRYZVOQMV-UHFFFAOYSA-N 473.537 2.683 0 1 JFAF CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](C(C)C)N(C)C)[C@H](C(C)C)Oc2ccc(cc2)C=CNC1=O 2356511313 GLEAVNMWEMDRQC-KEZOAJOQSA-N 486.657 2.792 0 1 JFAF CC=C(C)C(=O)O[C@H]1C[C@H]2C[C@@H](OC(=O)C=C(C)C(=O)OC3C[C@@H]4CC[C@H](C3)N4C)C[C@H]1N2C 2356517274 CNZQGLUNWSBMAN-BOAFPIKJSA-N 474.598 2.757 0 1 JFAF CCNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3C(=O)N2C)O1 95888292 XRADVZUPMFTAIH-HFJQGTKSSA-N 495.532 2.574 0 3 JFAF Cc1c(NC(=O)CCCCCN2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)c(=O)n(-c2ccccc2)n1C 6578147 AJMKUSYEQFTOGI-UDKICSLYSA-N 462.550 2.790 0 1 JFAF CCOC(=O)[C@H]1[C@H](c2cc(Br)ccc2OC)[C@@H](C(=O)OCC)C(=O)C[C@@]1(C)O 8015303 UEFCRCRJRYXOGX-AXVVYFOYSA-N 457.317 2.624 0 1 JFAF COCCc1cccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2SCCCSCC(=O)O)c1 13836454 HZJSPYQACNBFBE-PKELSGCASA-N 468.637 2.595 0 1 JFAF COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NC3CCN(C(C)=O)CC3)c2=O)cc1 25232987 KSEUYHXTRDGPMH-QUCCMNQESA-N 464.566 2.539 0 1 JFAF biogenic COc1cc2c(cc1OC)C1=NO[C@H](CN3CCN(CCC(=O)c4ccccc4)CC3)[C@H]1CO2 26644310 AWPNMWRTPSQMFC-CJFMBICVSA-N 465.550 2.706 0 1 JFAF C[C@@H](CC(=O)O)N[C@H]1CCN(c2nc3c(-c4ccc(F)cc4F)cc(C(=O)O)c(=O)n3cc2F)C1 26838399 NDIAFNFHXPAYOH-AAEUAGOBSA-N 490.438 2.509 0 1 JFAF O=C(COc1ccc(OCCNC[C@H](O)COc2ccccc2)cc1)NCCc1ccccc1 29465500 LQZWXRITDVXUCA-QHCPKHFHSA-N 464.562 2.833 0 1 JFAF COc1ccccc1N1CCN(CCn2c(=O)c3sccc3n(C(=O)C(C)(C)C)c2=O)CC1 29480367 OLFHFRYSCUKYLA-UHFFFAOYSA-N 470.595 2.742 0 1 JFAF COc1ccc(-c2cc3c(c(=O)o2)C(=O)[C@@H]2[C@@]4(C)CC[C@H](O)[C@](C)(CO)[C@H]4C[C@H](O)[C@@]2(C)O3)cc1 40554879 RFFLZGNLGAQYOY-ZEFSSNQVSA-N 484.545 2.806 0 1 JFAF COCC(=O)N[C@@H]1CCN(c2nc(NCc3ccccc3)c3cc(OC)c(OC)cc3n2)C1 82119183 PINNXVHIMFLYNH-QGZVFWFLSA-N 451.527 2.600 0 1 JFAF C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3cc(F)cc(F)c3)CC2)cc1 84740772 IDVFAXVNLAAPBC-UHFFFAOYSA-N 465.478 2.732 0 1 JFAF O=C(Nc1cc(F)ccc1F)N[C@H]1CC[C@@H](CC(=O)N2CCc3ccccc3C2)O[C@H]1CO 95677764 BOSRLBMZBBTOKS-VCOUNFBDSA-N 459.493 2.970 0 1 JFAF Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2c(cccc2N(C)C)C(=O)N([C@H](C)CO)C[C@H]1C 95860730 QVGBTYIXVZWDTQ-STXHMFSFSA-N 473.574 2.741 0 1 JFAF O=C(Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCCCC3)O[C@@H](CO)[C@@H]1O2)c1cccnc1 95899733 RIIDBWXJGQZUBQ-HJBWUJCXSA-N 451.523 2.731 0 1 JFAF COc1ccc2cc3[n+](cc2c1OCCOCCN1CCOCC1)CCc1cc2c(cc1-3)OCO2 96934469 DUWKZZINTJGVSK-UHFFFAOYSA-N 479.553 2.815 0 1 JFAF COCCCN1C[C@H](C)N(C(=O)N2Cc3c(NC(=O)c4ocnc4C)n[nH]c3C2(C)C)C[C@H]1C 114182556 UVIQDWPUHAZEAF-CABCVRRESA-N 473.578 2.560 0 1 JFAF CC1=C(C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)O/C=C\[C@@](C)(O)C(=O)[C@@H](C)C/C=C\[C@H]3[C@@H]1O 169291353 WDDZJZXADGVZLS-RYMKNEODSA-N 495.572 2.993 0 1 JFAF COc1ccc(Cc2nn3c(-c4ccccc4OCC(=O)N(C)C)csc3nc2=O)cc1 169341227 RFZKQWFBKQCATD-UHFFFAOYSA-N 450.520 2.884 0 1 JFAF CNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)[C@@H](CO)C2)c(Cl)c1 169343909 PONAOOISGRZJDD-OAQYLSRUSA-N 492.451 2.896 0 1 JFAF O=C1C[C@@H](Cc2ccccc2)NC(=O)[C@@H]1C(=O)Nc1ccc(S(=O)(=O)c2ccccc2)cc1 169727291 PYEKEDNJGNEALU-XXBNENTESA-N 462.527 2.774 0 1 JFAF C[C@@H]1C[C@@H]2[C@@H]3CCC4=Cc5c(cnn5-c5ccccn5)C[C@]4(C)[C@@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO 253689920 RLTAIWFTAFWIDV-BWWZWYKPSA-N 477.605 2.959 0 1 JFAF CC(=O)N1CCN(c2cccc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)CC1 584905352 BYWWTRGEAVDHNY-UHFFFAOYSA-N 486.580 2.862 0 1 JFAF in-vitro O=S(=O)(NCCc1nc2ccnc(O)c2[nH]1)c1cc(Br)ccc1Br 586941987 AHBNFDWECDQEBS-UHFFFAOYSA-N 476.150 2.710 0 1 JFAF CN1[C@H](CCC(=O)N2CCc3ccccc32)CNC(=O)[C@H]2[C@H]1CCN2Cc1cn(C)c2ccccc12 2356834354 KBCZZHPDJCBCPT-DUFKRMHYSA-N 485.632 2.921 0 1 JFAF CCC(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@H](C(N)=O)N(C(=O)c2ccc(Cl)cc2)C3)c1 13478925 RCZOTWCEPKZIII-AUSIDOKSSA-N 454.914 2.952 0 3 JFAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2nccs2)O1)NCc1ccccc1Cl 95599137 VRNJYJIECLSBHX-LFGUQSLTSA-N 466.003 2.612 0 3 JFAF COC(=O)c1cn(-c2ccc3c(c2)[C@@]2(CC(=O)N(C)[C@@H]2c2ccccc2)C(=O)N3CC(C)C)nn1 201481452 XKSFLWTYEYGCFN-ZEQKJWHPSA-N 473.533 2.898 0 3 JFAF Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(C(N)=O)c2)n1 13527745 FJNCTNKQUBFYKT-UHFFFAOYSA-N 475.530 2.846 0 1 JFAF CC(C)[C@H](NC(=O)OC1CCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C 13765542 RHDQSXBRKYQKGM-BBWFWOEESA-N 477.524 2.943 0 1 JFAF CCOCC[C@@]1(Oc2ccc(Oc3ccc(C(=O)N(C)C)cc3)cc2)C(=O)NC(=O)N=C1O 28975621 HSGCFPOJGWGLFI-UHFFFAOYSA-N 455.467 2.931 0 1 JFAF COc1ccc2ncc(F)c(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1 34210596 PLGWYGPUULYMBF-UHFFFAOYSA-N 453.518 2.740 0 1 JFAF COCCNC(=O)C[C@@H]1c2nc(-c3cccnc3)sc2C[C@H]2[C@]1(C)CC[C@@H](O)[C@@]2(C)CO 44681536 WRHFRONNWYVFAW-YMJLIAMPSA-N 459.612 2.773 0 1 JFAF biogenic O=C(N[C@H]1CCN(C[C@@H](O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)C1)c1ccccc1 45366345 CUEJPHSAZNYTHA-LOSJGSFVSA-N 493.629 2.743 0 1 JFAF N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3ccc(-c4cn[nH]c4)cc23)CC1 64541126 WAJNJYFWIOTAQN-OAQYLSRUSA-N 461.957 2.892 0 1 JFAF CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1C 82236200 COTGGBZTKQFHKI-STSQHVNTSA-N 498.649 2.581 0 1 JFAF CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1C(C)C 82236487 QFCBWOPMFNYVQB-BJKOFHAPSA-N 480.609 2.876 0 1 JFAF CO[C@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H](C)N(CCC(F)(F)F)C[C@@H]1C 95691477 ICXHXZJPFKZHMO-DOXZYTNZSA-N 495.564 2.817 0 1 JFAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@@H]1CN(C)CC1CC1 95730214 DYUGXLSSSDKHQF-PMAPCBKXSA-N 459.612 2.859 0 1 JFAF COC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)NCc4ccccc4)cc3C(=O)N2C)O1 95889309 XJNIXZUQUFHCMC-CZTZKLFOSA-N 467.522 2.952 0 1 JFAF COc1ccccc1N1CCN(CCn2c(=O)[nH]c3[nH]c(-c4ccc(C)cc4)cc3c2=O)CC1 101030604 RMKWPAUMYJFUEG-UHFFFAOYSA-N 459.550 2.824 0 1 JFAF NC(=O)C12CC3C[C@@H](C1)C(OC(=O)N1CC[C@@H](Nc4nnc(C(F)(F)F)s4)C1)[C@@H](C3)C2 101371244 JEIBHMSJAGIVPF-OXJAWPMRSA-N 459.494 2.860 0 1 JFAF O=S(=O)(NCCOc1ccc2c(c1)[C@@H](C1(c3ccc(Cl)cc3)CCC1)NCC2)C1CNC1 114981237 MHOHLMSYPLJUJT-QHCPKHFHSA-N 476.042 2.919 0 1 JFAF COc1ccc2nccc([C@@H](O)CN3CC[C@@H](NCc4cnc5snnc5c4)[C@@H](F)C3)c2c1 136596994 QBGDAPRNYOMPRF-DWLFOUALSA-N 468.558 2.879 0 1 JFAF CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)C[C@H](O)[C@@]3(O)[C@@H]4CC=C5C=CCC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 137813212 QKOOJURCARFMON-VLXOZLMASA-N 486.605 2.514 0 1 JFAF COc1ccccc1N1CCN([C@@H](C)CCN2C(=O)N[C@H]3c4ccccc4O[C@H]3C2=O)CC1 195235509 SUPURMMCQVEOPY-PDIWNELESA-N 450.539 2.650 0 1 JFAF CN(C(=O)CO)[C@H]1CCN(Cc2cnc3cc(Oc4ccc(-c5ccn[nH]5)cn4)ccc3c2)C1 215843038 GCZZTAIYOQHIMB-FQEVSTJZSA-N 458.522 2.837 0 1 JFAF CCN(CC)CCCn1c(=O)/c(=C/c2ccc(O)cc2)s/c1=C1/C(=O)Nc2ccc(Cl)cc21 473114714 PENOWFUWZBTBBO-UKUWLFMSSA-N 484.021 2.981 0 1 JFAF CN(C)S(=O)(=O)c1cccc2nc([C@@H](N)Cc3ccc(I)cc3)[nH]c12 587186319 VNAMCHYGFLGPDI-ZDUSSCGKSA-N 470.336 2.660 0 1 JFAF CCN(CC)c1ccc(-c2nn(C(=O)Cc3cc(O)nc(O)n3)c(=O)c3ccccc23)c(O)c1 587667414 MQPZOSMQNFFYHD-UHFFFAOYSA-N 461.478 2.699 0 1 JFAF CCCC[C@@H](/C=C/S(=O)(=O)c1ccccc1)NC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CC(O)C1 621429349 LUDORJMJEDKQIP-PGODHEAKSA-N 462.612 2.659 0 1 JFAF COC(=O)C[S@@](=O)c1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1 1857578015 ULGOGZCXNCXQOQ-WTPASJBYSA-N 462.955 2.884 0 1 JFAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4cn(-c5ccccc5)nn4)CC3)cc21 1857744377 DIIRVFNCHFAKAZ-UHFFFAOYSA-N 476.512 2.762 0 1 JFAF COc1ccc2c(c1)nc([C@H](CCCNC(=N)CF)NC(=O)c1cccc3c1C(=O)NC3)n2C 1857756097 KFIKEYZGNDJFAU-KRWDZBQOSA-N 466.517 2.613 0 1 JFAF CC1=CCC[C@@H]2[C@]1(C)[C@H](OC(=O)c1cccnc1)[C@H](O)[C@](C)(O)[C@]2(C)[C@@H]1CC2=C(O1)C(=O)OC2 2356481894 ADBRHQRSKHISPR-NZYNQZIXSA-N 469.534 2.701 0 1 JFAF O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 13436447 SPYRCTMYBNFJRX-ROUUACIJSA-N 487.361 2.664 0 1 JFAF CC(=O)NC[C@H]1CN(c2ccc(N3CCN(Cc4cc(-c5ccccn5)no4)CC3)c(F)c2)C(=O)O1 26637405 PDVFOSJUHWCXIW-FQEVSTJZSA-N 494.527 2.659 0 1 JFAF COc1ccc(S(=O)(=O)Nc2cccc(I)c2)cc1N1CCNCC1 27651991 XFOAQCHLYUCNSR-UHFFFAOYSA-N 473.336 2.510 0 1 JFAF Cc1cn([C@@H]2C=C[C@@H](COP(=O)(OCC(F)(F)F)OCC(F)(F)F)O2)c(=O)[nH]c1=O 28225135 ATTNZXDAJMWKIX-UWVGGRQHSA-N 468.243 2.581 0 1 JFAF CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C 40511745 QIBCNTBFHAAXOX-RBSFLKMASA-N 465.513 2.799 0 1 JFAF O=C(NC[C@H]1C[C@H]2CCN1C[C@@H]2CN1CCN(c2ccccn2)CC1)Nc1cccc(F)c1 43528194 KTYZSAFUPWLASV-ZRCGQRJVSA-N 452.578 2.875 0 1 JFAF biogenic O=C(CN1CCCN(S(=O)(=O)c2ccc(Br)cc2)CC1)c1ccc2c(c1)OCO2 82157725 HHVPHEDXHKSLEU-UHFFFAOYSA-N 481.368 2.757 0 1 JFAF Cc1cccc2c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)nc(N3CCN(C)CC3)nc12 95578236 VNPLXDZLURAZHZ-UHFFFAOYSA-N 452.518 2.739 0 1 JFAF O=C(C[C@@H]1C=C[C@@H](NC(=O)C2CCOCC2)[C@H](CO)O1)Nc1ccc(-c2ccccc2)cc1 95677190 YALXHXGZPIMCNA-VXNXHJTFSA-N 450.535 2.910 0 1 JFAF COC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NS(=O)(=O)c4cccc(F)c4)cc3C(=O)N2C)O1 95889070 BVHGDLJKDXBORL-LDQXTDLNSA-N 492.525 2.570 0 1 JFAF CNc1nc2ccc(F)cc2n1-c1nc(N2CCOC[C@H]2C)cc(C2([S@](C)(=N)=O)CC2)n1 100630907 AORKOLDGMLWWPG-RZQXLCLMSA-N 459.551 2.887 0 1 JFAF C[C@@H]1C[C@]2(C)CC(=O)[C@@H]1[C@@H]1C(=O)N(CCCCN3CCN(c4ccc(F)cc4)CC3)C(=O)[C@@H]12 137604644 ZTVYIRQACQTQIN-GGUOXWIMSA-N 455.574 2.964 0 1 JFAF COC(=O)[C@]1(CCSC)N[C@@H](c2ccc(O)c(OC)c2)[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]21 169354991 NXIQXVHLXVZLII-NAZDKBRTSA-N 484.574 2.824 0 1 JFAF CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)C(C)(C)CO3)cc1 206066565 QYSPRQFRPJNLCS-WDVFSZROSA-N 478.969 2.514 0 1 JFAF CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)OCC3(C)C)cc1 206073489 RJLAZCDYXADDBO-PHNZBSFLSA-N 478.969 2.514 0 1 JFAF C[C@@]1(c2cc(NC(=O)c3ccn(C(F)F)n3)ccc2F)CS(=O)(=O)C2(CCCC2)C(N)=N1 207721886 LANVFBZXABIOHF-IBGZPJMESA-N 469.489 2.983 0 1 JFAF CCN(CC)S(=O)(=O)c1ccc2nc(CCC(=O)c3ccc(S(C)(=O)=O)cc3)[nH]c2c1 586927599 VSWPRXCGSNYHSK-UHFFFAOYSA-N 463.581 2.812 0 1 JFAF O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3cc(F)cnc3[nH]2)c1 586943704 FQZICODSRSYVKF-UHFFFAOYSA-N 451.911 2.708 0 1 JFAF COc1ccc(Cc2nc3c(C)c(Br)cnc3[nH]2)cc1S(=O)(=O)N1CCOCC1 586957307 XRQKLMNQOHAMOK-UHFFFAOYSA-N 481.372 2.649 0 1 JFAF CN1CCc2c(Br)cccc2[C@@H]1c1ccc(S(=O)(=O)NCCC(=O)O)cc1 963279671 IORNEBAASRCSHY-IBGZPJMESA-N 453.358 2.779 0 1 JFAF CC(C)Nc1nc2c(nc1N1CCC(Oc3ccc(F)cc3F)CC1)CCN(S(C)(=O)=O)C2 1772598137 ZQSQANVLMIZGFW-UHFFFAOYSA-N 481.569 2.941 0 1 JFAF COc1ccc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3c2)cc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c2nc(co2)C(=O)N[C@H](C)C(=O)O[C@H](C(C)C)[C@@H](C)C=CC(=O)NCC=C1 2356501610 HYYZDUUXSSRJQZ-CMCWBKRRSA-N 487.597 2.869 0 1 JFAF Cc1ccc(C)c(N2CCN(C(=O)[C@H]3CCCN(S(=O)(=O)c4c(C)noc4C)C3)CC2)c1 6577515 LNAFEIOXUFOCFS-FQEVSTJZSA-N 460.600 2.658 0 3 JFAF O=C(NC[C@@H]1COc2ccccc2O1)[C@H]1[C@@H]2C(=O)N(Cc3ccccc3Cl)C[C@@]23C=C[C@H]1O3 101242660 XPLPTUWDJQHVAP-NGXZKRIUSA-N 466.921 2.578 0 3 JFAF CCNc1c2c(nc(NC(=O)Cc3ccc4c(c3)OCO4)n3nc(-c4ccco4)nc23)nn1C 13494004 LFBRGRYXSNFOQV-UHFFFAOYSA-N 460.454 2.613 0 1 JFAF O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=S)Nc3ccc(Cl)cc3)CN21)NCc1cccs1 15708033 CJGQIDMOINGVEN-SCTDSRPQSA-N 492.070 2.726 0 1 JFAF biogenic IC(I)=C(I)Cn1ccnn1 27637311 YOSWLEDICJQHBG-UHFFFAOYSA-N 486.820 2.752 0 1 JFAF CCOc1cc(CN2CCC(Nc3nc4cc(S(N)(=O)=O)ccc4o3)CC2)cc(OCC)c1N 28827122 OFGZKSUTEKHHAS-UHFFFAOYSA-N 489.598 2.931 0 1 JFAF Cc1nc(O)c2cc(CN(CCF)c3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)s3)ccc2n1 29390119 IDXSBDMSYRZLIU-MRXNPFEDSA-N 490.513 2.729 0 1 JFAF COCc1cn([C@@H]2CO[C@@H]3[C@@H](NC(=O)Nc4ccc(Oc5ccccc5)cc4)CO[C@@H]32)nn1 36367567 YFJFVXUJLUCHJV-DXBBTUNJSA-N 451.483 2.746 0 1 JFAF biogenic CCCCO[C@H]1C[C@@H](C(=O)N[C@H](CO)Cc2ccccc2)N(C(=O)CP(=O)(OCC)OCC)C1 82198715 KMRZJJZWTVMTBL-FKBYEOEOSA-N 498.557 2.759 0 1 JFAF COc1cccc(CC(=O)N[C@H]2CC[C@]3(O)[C@@H]4Cc5ccc(O)c6c5[C@]3(CCN4CC3CC3)[C@@H]2O6)c1 89465002 NDMFIPAPAHHNRM-XJEBPPRFSA-N 490.600 2.692 0 1 JFAF CO[C@H]1C[C@@H]2C[C@@H](N[C@H]3CCOC[C@@H]3OC)C[C@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1 95597300 CCHUUIVQSFRZBX-ANTDAZCOSA-N 497.558 2.952 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(C(=O)c2ccccn2)C[C@@H]1C 95687342 XKEPQCSPPKHKDG-HKARXFIJSA-N 468.554 2.686 0 1 JFAF CC(C)NC(=O)Nc1cccc2c1O[C@@H](CN(C)Cc1ccncc1)[C@@H](C)CN([C@@H](C)CO)C2=O 95835253 WTVPLRCBVUENMZ-YDHSSHFGSA-N 483.613 2.964 0 1 JFAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccc(F)cc2)O1)NCCc1ccccc1 95885756 KJQMSRBGACWBAQ-JBXUNAHCSA-N 456.558 2.684 0 1 JFAF O=C(C[C@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccccc1 95899617 GHQRDQSSFVRIKU-GRTAZNFBSA-N 480.561 2.753 0 1 JFAF O=C(Nc1ccccc1)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCOCC3)O[C@H](CO)[C@H]1O2 95900126 RNBAWIKAFVORJX-AYEZKCMBSA-N 467.522 2.574 0 1 JFAF O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccccn1 95900684 XVGJFJFVLUTQTK-FZIATNMDSA-N 451.523 2.521 0 1 JFAF COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N[C@@H](C)c3ccccc3)O[C@@H](CO)[C@@H]1O2 95902076 ALLGXHRZPBERLG-GNSKSMBTSA-N 454.523 2.533 0 1 JFAF CC(C)N1CCN(Cc2ccc(COc3cccc4c3CN([C@H]3CCC(=O)NC3=O)C4=O)cc2)CC1 118419174 KSCHKWPNPVOIEC-DEOSSOPVSA-N 490.604 2.553 0 1 JFAF COc1nc(N[C@H](CCC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)nc(OC)n1 140353340 WLTHCCKOCKRFIM-LJQANCHMSA-N 466.494 2.936 0 1 JFAF O=C(c1ccco1)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3CCCC4)ccc2F)CC1 148325614 FKBLMORFHXJIDR-UHFFFAOYSA-N 464.497 2.570 0 1 JFAF CC(=O)O[C@@]12C=C(C)[C@@H]([C@@H](C)C1)[C@@H]1C(=O)N(OCCCN3CCN(c4ccccc4F)CC3)C(=O)[C@@H]12 169373645 LUTVROQGKPPUEP-OXJCWZEUSA-N 499.583 2.788 0 1 JFAF C[C@H](C(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CC1)C(F)(F)F 220975700 JKQAJRDASDRWRP-GFCCVEGCSA-N 467.427 2.689 0 1 JFAF CO[C@H]1[C@H](OC)[CH][C@@H]2C[C@@H](C)[C@@H](C)C[C@H]3[CH][C@@H](OC(C)=O)[C@H](OC)[C@H](OC)[C@H]3[C@@H]2[C@H]1OC 255230784 LYMIYCKCJZJMMV-XFLIAZSVSA-N 454.604 2.960 0 1 JFAF C[C@H]1CCC(=O)O[C@@]23C(=O)N[C@@H](Cc4ccccc4)[C@@H]2[C@H](C)[C@@]2(C)O[C@H]2[C@@H]3C=CC[C@H](CO)C1=O 299807430 GLCQILWZXNNVNR-AYWQHSQZSA-N 481.589 2.603 0 1 JFAF COc1ccc2nc([C@@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1 586936631 PVQAGRVVRLRBDO-LJQANCHMSA-N 467.551 2.686 0 1 JFAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)CS(=O)(=O)Cn1cc(Cl)cn1 587870214 YGZPYRNFTBXSIV-UHFFFAOYSA-N 463.825 2.535 0 1 JFAF Cc1nc2ccccc2n(CC(=O)Nc2ccc(S(=O)(=O)NC(=O)Nc3ccccc3)cc2)c1=O 1772634282 IXRKMVWXQZJMBO-UHFFFAOYSA-N 491.529 2.854 0 1 JFAF C[C@@H](NC(=O)c1cc(-c2cccc3cc[nH]c23)nn1C)c1ccc(S(=O)(=O)CC(=O)O)cc1 1857581251 OQYWPHSLNUUAGD-CQSZACIVSA-N 466.519 2.918 0 1 JFAF CCNC(=O)c1ccc(Nc2ncc3c(n2)N(C2CCCC2)[C@H](CC)C(=O)N3C)c(OCCO)c1 1857595823 AILANCLYZDKELS-LJQANCHMSA-N 482.585 2.845 0 1 JFAF O=S(=O)(NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1CCN(c2ccc(F)cc2)CC1)c1cccs1 2356298009 LOYYGGTUIBLMPJ-KNKQGSTJSA-N 478.659 2.698 0 1 JFAF CC[C@H](Cc1ccc(O)c(OC)c1)[C@H](C[C@@H](O)[C@H](CO)Cc1cc(OC)c(O)c(OC)c1)OCO 2356351578 ALQGYKFGMXDMAF-KIZRIRGWSA-N 494.581 2.630 0 1 JFAF CC(C)=CCc1c(O)cc(O)c2c(=O)c(O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@@H]3O)c(-c3ccccc3)oc12 2356595175 VVWQFHBZEMQMDV-ARFNSFQNSA-N 484.501 2.586 0 1 JFAF CCCS(=O)(=O)NC(=O)[C@]1(C)CCCN(C(=O)COc2ccc(Cl)cc2Cl)C1 61927489 SUZMHUJWHDRXTR-GOSISDBHSA-N 451.372 2.857 0 3 JFAF COC(=O)c1cn(-c2ccc3c(c2)[C@@]2(CC(=O)N(C)[C@H]2c2ccccc2)C(=O)N3CC(C)C)nn1 201481487 XKSFLWTYEYGCFN-JYFHCDHNSA-N 473.533 2.898 0 3 JFAF Cc1cc(C)c2c(c1)C(=O)N([C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](C)C(=O)N2 755934 IKGJKYBDSOPMIP-URXFXBBRSA-N 492.620 2.536 0 1 JFAF O=C1Nc2ccc(-c3ccc4c(c3)OCO4)cc2C(=O)N2CC[C@H](NS(=O)(=O)c3cccs3)[C@@H]12 4221534 DRMAGKGDLVOKHL-UWJYYQICSA-N 497.554 2.658 0 1 JFAF biogenic CCOc1ccc(C(=O)Nc2cc3c(cc2N2CCCC2)n(C)c(=O)c(=O)n3C)cc1OCC 8594522 BICQDGGTKYGVBA-UHFFFAOYSA-N 466.538 2.887 0 1 JFAF CN(C)c1ccc(-c2ccnc(N[C@@H]3CO[C@@H]4[C@@H](NC(=S)NC5CCCCC5)CO[C@@H]34)n2)cc1 25434979 HBASCOLXGMBHRJ-WZYRSQIMSA-N 482.654 2.953 0 1 JFAF biogenic COc1ccc2nccc(N3CC[C@@H](SCCNCc4cc5c(cn4)OCCO5)C3)c2n1 34597994 KAFYRFKTTMOFDZ-QGZVFWFLSA-N 453.568 2.906 0 1 JFAF C[C@@H](NC(=O)[C@@]1(O)CCSC1)c1ncc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F 40975105 OIAJNSDRAQOHLV-CFMSYZGJSA-N 480.928 2.916 0 1 JFAF CC1([C@@H]2COC[C@H](COC(=O)N3CCC(CO)CC3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1 64528081 YNBKEKSKMRNJDI-QUCCMNQESA-N 487.018 2.739 0 1 JFAF COP(=O)(C/C=C\Cn1cc(Br)c(=O)n(C(=O)c2ccccc2)c1=O)OC 66157446 UMLFRXVYKQIJHW-SREVYHEPSA-N 457.217 2.503 0 1 JFAF CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCCO 82197443 BYLHHRFRYOOMLM-QREDHFMISA-N 466.578 2.826 0 1 JFAF CCOC(=O)[C@H]1[C@H]2C(c3ccc(O)cc3)=C(c3ccc(O)cc3)[C@@H]([C@H]1C(=O)OCC)S2=O 84653421 AROVWVRJHVEVEV-XTFCEZFYSA-N 456.516 2.880 0 1 JFAF CC1(C)C(=O)[C@@]2(O)CC3=CCC[C@@]4(C)C3=C(C(=O)O[C@H]4c3ccoc3)[C@@]2(O)[C@]2(C)OC(=O)C[C@@H]12 85662204 WUQGZJQZKDLECQ-JKNOFTOESA-N 468.502 2.697 0 1 JFAF in-man COc1ccc(NC(=O)N2CC(=O)N3[C@H](CO)[C@H](c4ccc(Br)cc4)[C@@H]3C2)cc1 95797246 MDIYKUMEFYKWKI-NLWGTHIKSA-N 460.328 2.661 0 1 JFAF CCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4cccc(OC)c4)cc3C(=O)N2C)O1 95888154 HJTYGIZFEALXLH-IEIRFRATSA-N 481.549 2.854 0 1 JFAF CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCc3ccccc3)O[C@H]1CO2 95888977 YTFHTDOWQQCAMT-RRPUWOKSSA-N 451.523 2.732 0 1 JFAF O=C(NCC(=O)N1CC[C@H](N[C@H]2CC[C@@](O)(c3ccccn3)CC2)C1)c1cccc(C(F)(F)F)c1 101506807 FPURLYVPMZIUKZ-MZLICYQSSA-N 490.526 2.851 0 1 JFAF CCOC(=O)C(C(=O)OCC)N1C(C)=C(C(=O)OC)C(CCc2ccccc2)C(C(=O)OC)=C1C 103258833 PZNSHZVKLARQEA-UHFFFAOYSA-N 487.549 2.940 0 1 JFAF O=S(=O)(NC1CCN(Cc2ccc3c(c2)Nc2nccnc2S3)CC1)N1CCCCC1 136975449 MECJLYUHNJXPPC-UHFFFAOYSA-N 460.629 2.970 0 1 JFAF CN(C(=O)c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)C1CCN(C(=O)c2ccco2)CC1 140295560 YFRBKQSVORIHRO-UHFFFAOYSA-N 493.539 2.828 0 1 JFAF COc1ccc(Br)cc1/C=C/S(=O)(=O)Nc1cccc(F)c1S(N)(=O)=O 143972212 RXXNOVINMXGGHJ-BQYQJAHWSA-N 465.322 2.657 0 1 JFAF Cc1ccc2nc(N3CCS(=O)(=O)c4c(F)cccc4C3)cc(NCC3(N)COC3)c2c1 205506870 FFPHZNJHBWOQIH-UHFFFAOYSA-N 456.543 2.616 0 1 JFAF CC(C)(C)c1ccc(CO[C@@H]2C[C@H](C(=O)N[C@H]3CCCC[C@H]3O)N(C(=O)c3cnccn3)C2)cc1 299875209 CQLAVAWVESIAPR-CBJLPSGESA-N 480.609 2.994 0 1 JFAF C[C@H]1C[C@H]2CSC(=N)N[C@@]2(c2nc(NC(=O)c3cnc(OCC4CC4)cn3)cs2)CO1 1772606136 NTZLXCBNRLXSKA-LOOLNKMNSA-N 460.585 2.866 0 1 JFAF COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(OCC(=O)N3CCOCC3)c(OC)c2)cc1OC 1857655591 LLDUWXAPNPQVOG-LEWJYISDSA-N 499.560 2.524 0 1 JFAF Cc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@H](C(C)C)C(=O)N2 756149 XLIRMMHLTCJVKJ-DNQXCXABSA-N 484.641 2.811 0 1 JFAF CN1CCc2c(sc3ncn(CCN4CCN(c5cccc6cccnc56)CC4)c(=O)c23)C1 1494477 ATBLUNCHMMWNHV-UHFFFAOYSA-N 460.607 2.816 0 1 JFAF O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)[C@]2(C1)SCC(=O)N2c1nc2ccccc2s1 6009778 QMSSWEIIVHQALA-LJQANCHMSA-N 490.544 2.628 0 1 JFAF CCc1cc(Nc2cc(=O)n(CCCCNS(=O)(=O)c3cccs3)c(=O)[nH]2)ccc1C 13674996 AZLWFGCESPITIT-UHFFFAOYSA-N 462.597 2.971 0 1 JFAF O=C1[C@H]2[C@H]3CC[C@H]([C@H]4CC[C@@H]34)[C@H]2C(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 28770908 ZCZUBGDGYWIBGQ-VSJSMKOKSA-N 458.006 2.699 0 1 JFAF COC[C@H](O)Cn1cc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)cn1 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COc1ccc(C(=O)N2C[C@H]3CN(c4ncc5cc(F)ccc5n4)C[C@@H]3C2)c(-n2nccn2)c1 167182118 HMBRHAXPPGVBPE-IRXDYDNUSA-N 459.485 2.567 0 1 JFAF COc1cc(OC)nc(NCCn2cc(NC(=O)c3ncoc3-c3cccc(F)c3)cn2)n1 201588881 JYHOTFFXAQDAPV-UHFFFAOYSA-N 453.434 2.849 0 1 JFAF Cc1cc(-c2cn(CCN3CCC3)c(C3CCN(c4ncnc(N)c4C(N)=O)CC3)n2)ccc1F 206947334 PANRGGPPMYRRKF-UHFFFAOYSA-N 478.576 2.558 0 1 JFAF CNc1nc(-c2nc3ccc(N4CCN(C)CC4)cc3n2Cc2ccccn2)cn2c(C)nnc12 209388414 WEGRDNGNIKWFOP-UHFFFAOYSA-N 468.569 2.686 0 1 JFAF Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)[C@H](C(C)C)C(=O)N2 299883643 RRNQYCKQZZDECM-HUVFLSCGSA-N 482.625 2.587 0 1 JFAF CCN1CCN(c2nc3c(C)cccn3c(=O)c2[C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)CC1 587439617 WVRBUWMRHWHMOT-WZONZLPQSA-N 460.534 2.642 0 1 JFAF COc1cc(OC)c(-c2cn3ccc(N4CC[C@@H](NC(C)=O)C4)nc3n2)cc1Br 1857589115 QHCOJGDAZAZNJQ-CYBMUJFWSA-N 460.332 2.891 0 1 JFAF CCC[C@@H](C(=O)NCCC(C)C)N(Cc1ccc(OC)cc1)C(=O)c1snc(C(N)=O)c1N 6501152 FRSWRIQLOMHVPB-KRWDZBQOSA-N 475.615 2.806 0 3 JFAF CCC(=O)N1C[C@@]2(CC(c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)=NO2)C[C@@H]1C(N)=O 13478800 FKBRYDYEOUKGIF-HYBUGGRVSA-N 484.940 2.717 0 3 JFAF Cc1cc(C)c(S(=O)(=O)NCC2CCC(C(=O)NCCCN3CCOCC3)CC2)c(C)c1 20765730 YEVOBSJPECQSQZ-UHFFFAOYSA-N 465.660 2.535 0 3 JFAF Cc1c2c(OC[C@H](O)CN3CCN(c4ccccc4)CC3)nn(C)c(=O)c2c(C)n1-c1ccccc1 31905626 LZILRVVNLIBKFM-XMMPIXPASA-N 487.604 2.903 0 1 JFAF CCCS(=O)(=O)N1CCN(c2ccc(OCC3CCN(C(=O)CC(C)C)CC3)cn2)CC1 49115063 KQDXJXBNFWWGIY-UHFFFAOYSA-N 466.648 2.607 0 1 JFAF Cc1c(NC(=O)COc2ccc(/C=C3\SC(=O)NC3=O)cc2)c(=O)n(-c2ccccc2)n1C 64416859 NMQIGHPAEQNFOV-PDGQHHTCSA-N 464.503 2.826 0 1 JFAF CC(=O)Nc1ccc(CNc2c3n(c(=O)n(CCc4scnc4C)c2=O)[C@H](C)CN3)cc1 82224481 AMMKILQKRQQXEA-CYBMUJFWSA-N 454.556 2.575 0 1 JFAF CC(C)(C)C(=O)OCOP(=O)(C/C=C/Cn1cnc2c(=O)[nH]cnc21)OCOC(=O)C(C)(C)C 95559637 VKFQNRQZTBRDOR-BQYQJAHWSA-N 498.473 2.996 0 1 JFAF COc1ccc(CN2C[C@H](O)COC[C@@H]3O[C@H](CC(=O)N4CCc5ccccc5C4)CC[C@H]32)cc1 95885523 MWUVOMKQDMDDFC-HDLKCZAISA-N 480.605 2.780 0 1 JFAF COC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3C(=O)N2C)O1 95893189 QOIMCQVGUSYUFV-SCWSEQNSSA-N 492.525 2.570 0 1 JFAF COc1cccc2c1CCN1C(=O)[C@@H]3CCC[C@@H]([C@H]21)N3C(=O)C(=O)c1cc(OC)c(OC)c(OC)c1 100405770 ZEVQFRBLECNYNE-YDHSSHFGSA-N 494.544 2.793 0 1 JFAF N[C@H]1C[C@@H](N2Cc3cnn(S(=O)(=O)C4CCCC4)c3C2)CO[C@H]1c1cc(F)c(F)cc1F 114658017 HQRVCZSAVCSZFT-XFPJRNFQSA-N 470.517 2.594 0 1 JFAF COc1ccc2c3c1O[C@@H]1[C@]34CCN(CC3CC3)[C@H](C2)[C@]42CC[C@@]1(OC)[C@@H](COC(=O)[C@H](C)N)C2 114773030 WRANVYZNSQCCSO-XVHYEQEESA-N 482.621 2.810 0 1 JFAF Cn1ncc(NC(=O)c2csc(-n3ncc4c3CCCC4)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1 221446978 NJXITPJGIBCSHV-LBTNJELSSA-N 459.551 2.710 0 1 JFAF COc1ccccc1CC(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 299877129 GTPYXGHEULQFKF-SMIHKQSGSA-N 485.625 2.541 0 1 JFAF COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(NC(=O)C(=O)c2ccccc2NC(C)=O)cc1 473113303 FNRHPZBJKBRHFA-QHCPKHFHSA-N 487.512 2.981 0 1 JFAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(Br)c(F)cc3[nH]2)[C@@H](C)O)cc1 586938730 QWWXAQLWHDFLBA-JDNHERCYSA-N 458.309 2.874 0 1 JFAF CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=N)NC(=O)Cc2ccc3ccccc3c2)[C@H]1NC(C)=O 1772604915 NAFWVQIFVSMPEX-JBRSBNLGSA-N 494.592 2.885 0 1 JFAF CCOC(=O)CS(=O)(=O)c1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1 1857615242 UAVDVKYUELREOJ-LJQANCHMSA-N 492.981 2.940 0 1 JFAF CCC[C@@H]1NC(=O)C2(CCCC2)NC(=O)[C@H](CC(C)C)NCCOc2ccccc2C=CCNC1=O 1857627782 NQTXLHJIUPGOHG-GOTSBHOMSA-N 498.668 2.927 0 1 JFAF CCNC(=O)c1ccc2c(ccn2-c2ncc3c(n2)N(c2ccn(C)n2)[C@@H](CC)C(=O)N3C)c1 1857746587 CPIIAGDTJAFNTI-KRWDZBQOSA-N 458.526 2.797 0 1 JFAF Cc1ccc(S(=O)(=O)NC[C@H]2C[C@H]3CCN2C[C@H]3CN2CCN(c3ccccc3)CC2)cc1 2356446768 QTPFNGXWDZIFHN-VDKIKQQVSA-N 468.667 2.806 0 1 JFAF CC=CC=CC=CC(=O)N[C@H](CC(=O)N[C@H](C(=O)[C@H]1C(=O)NC(=O)[C@H]1C)C(C)C)c1ccccc1 2356491706 OHDXGZAYYBMHCY-CIDQWEOVSA-N 479.577 2.541 0 1 JFAF O=C(O[C@H]1C=C[C@@H](OC(=O)c2ccccc2)[C@H](O)[C@@]1(O)OC(=O)c1ccccc1)c1ccccc1 2356586883 RAZWQDHIWXUGNM-GGLGADRISA-N 474.465 2.914 0 1 JFAF CC(C)[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 777418 RCSSBDGIDHZYST-DQEYMECFSA-N 492.620 2.555 0 1 JFAF Nc1ncnc2nc(-c3ccc(N4C[C@H](O)[C@H](O)C4)nc3)cc(-c3cccc(Br)c3)c12 13538458 HHGDEKYVLKOVQZ-HDICACEKSA-N 479.338 2.640 0 1 JFAF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)N[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)C(C)(C)CCC1 26247413 DMBLNHFHTQZFLY-PWHBVMKGSA-N 475.582 2.526 0 1 JFAF CC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@@H]2[C@H]3[C@H](Cl)CC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C 27441772 LMYWXWRDKLXOIX-FCZPMCQJSA-N 450.959 2.592 0 1 JFAF O=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1)c1ccccn1 27854886 ZWJAIUSAQVAYBU-GOTSBHOMSA-N 486.528 2.637 0 1 JFAF CNC(=O)c1cc(OC)c(O[C@@H](C)C(=O)N2CCN(c3nccc4ccccc34)C[C@H]2C)cn1 35935237 GEOXLESIBVHGGP-SJORKVTESA-N 463.538 2.503 0 1 JFAF C[C@H](Cc1ccccc1)Nc1nc(Sc2ccccc2)nc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 36272703 AJBOLQJJHZZFHE-VZPNWZCSSA-N 493.589 2.632 0 1 JFAF CN(C)c1ccc(-c2ccnc(N[C@@H]3CO[C@@H]4[C@@H](NC(=O)Cc5cccs5)CO[C@H]34)n2)cc1 36369236 VZCRWTHVDYJGAW-KKSHJYNMSA-N 465.579 2.577 0 1 JFAF biogenic CCOC(=O)[C@H]1Oc2ccc(CCCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)cc2O1 45284427 HLYUSSPLIJFDJS-QFIPXVFZSA-N 475.465 2.609 0 1 JFAF COc1cc(-c2nc(N3C[C@@H](C)C[C@@H](C)C3)ncc2C(=O)NCCNC(C)=O)cc(OC)c1OC 82144764 WETQFIZMTSBDBZ-IYBDPMFKSA-N 485.585 2.518 0 1 JFAF O=C(Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)C1CC1)CC3)NCc1ccccc1 82196376 PTGVMUZYXKJVMG-UHFFFAOYSA-N 471.517 2.596 0 1 JFAF Cc1cccc2c1NC(=O)[C@H](CC(C)C)N([C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)C2=O 82235930 JOAWXBIUEUGYHU-RSEQLOHWSA-N 496.652 2.977 0 1 JFAF CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1C 82235950 ODPVXEHSRIGENP-CTNGQTDRSA-N 458.603 2.565 0 1 JFAF C[C@@H](C[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cccc(Cl)c2C1=O)c1ccccc1 82237206 NLPDHGSTSNNQME-PGRDOPGGSA-N 499.011 2.745 0 1 JFAF COc1cc2c(c3c1OCO3)-c1c(cc(OC)c3c1OCO3)C(=O)N(CCN1CCCC1)C2 84654688 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Cc1ccc(F)c(S(=O)(=O)Nc2ccc(-c3nc(OC[C@@H]4CNCCO4)c4cn[nH]c4n3)cc2)c1 299839938 UAVUYSNDFXWICV-KRWDZBQOSA-N 498.540 2.635 0 1 JFAF COC(=O)c1ccnc2[nH]c([C@H](CNC(=O)OC(C)(C)C)NS(=O)(=O)c3ccc(C)cc3)nc12 586953599 VZOBGNOEKDQDLG-INIZCTEOSA-N 489.554 2.597 0 1 JFAF COC(=O)C1=NN(c2cccc(Cl)c2)C(=O)C[C@]12N[C@H](C(=O)O)Cc1c2cnc2ccccc12 963225447 DGWYQVDYNHIEKW-YADARESESA-N 478.892 2.648 0 1 JFAF CC[C@]1([C@H](C(=O)OC)C(C)C)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21 963686368 JYQUBHLHBVBFSL-FAWUNYRSSA-N 482.577 2.769 0 1 JFAF CN(C(=O)c1ccccc1)[C@@H]1CC[C@@]2(O)[C@H]3[C@@H](O)c4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 1772594047 DRLQQDAAXSHQST-DNZOWOGHSA-N 476.573 2.588 0 1 JFAF CN1CCC(NC(=O)c2ccc(Cn3nc(-c4cnn(C)c4)c4ccccc4c3=O)cc2)CC1 1857756329 YECBARDDCVULIS-UHFFFAOYSA-N 456.550 2.669 0 1 JFAF CC(C)CCc1ccc2[nH]cc(OC(=O)[C@@H]3O[C@](O)(CO)[C@H](O)[C@H]3OCc3ccccc3)c2c1 2356294526 PSISBDLPCPJFOG-POMLREGLSA-N 469.534 2.688 0 1 JFAF C[C@H](C(=O)N1CCCC1)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)CN(C)C)nc3[C@H](C)[C@H]2[C@H]1O 2356833159 IEYYCWJDOGCZST-UQIMIGFESA-N 462.660 2.955 0 1 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(Br)cnc2O[C@H]1CN(C)C(=O)c1ccc(F)cc1 61922087 WRXISDPBFZAALF-LPMFXHHGSA-N 494.361 2.976 0 3 JFAF CCCCCCN1CCN([C@H]2CN(Cc3cn(Cc4cccc(Cl)c4)nn3)S(=O)(=O)C2)CC1 95600100 FCTCTVGYLSLPBD-QHCPKHFHSA-N 495.093 2.692 0 3 JFAF Cc1cn(CCCCN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)c(=O)[nH]c1=O 28567735 LRAYIUHUAWSEDX-UHFFFAOYSA-N 468.524 2.554 0 1 JFAF in-vivo CN1CCC(NC(=O)c2csc(NC(=O)c3ccc4cc5n(c4c3)C3(CCC3)CNC5=O)n2)CC1 29127778 GGVFNPFXQLBATK-UHFFFAOYSA-N 492.605 2.797 0 1 JFAF CC(C)[C@H](NC(=O)C[C@@H](C)C1CCCCC1)C(=O)N1CCCC[C@@H]1C(=O)NCCC(=O)O 29564516 RBKYBVSQLBDNGD-JUXOCIIHSA-N 451.608 2.706 0 1 JFAF C[C@H]1C[C@@]2(C)CC(=O)[C@@H]1[C@H]1C(=O)N(CCCCN3CCN(Cc4ccccc4)CC3)C(=O)[C@@H]12 40402599 HPEQTWUGEGMZOI-GOBKPJFGSA-N 451.611 2.821 0 1 JFAF Cn1cc(Br)c(C(=O)N2CCN(CC(=O)c3ccc(C(F)(F)F)cc3)CC2)n1 58592452 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460.581 2.905 0 1 JFAF Cc1nn(CCC(=O)O)c(C)c1[C@H]1c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963143046 MAHCFYKZRMDYPM-CJNGLKHVSA-N 450.517 2.767 0 1 JFAF Cc1c(C(=O)N2CCC([C@@H](C(F)F)C(F)(F)F)CC2)cnn1-c1nc(=O)c2cccn2[nH]1 1857618032 NCZMIZCDEOHUGO-AWEZNQCLSA-N 458.391 2.813 0 1 JFAF C[C@@H](CC[C@@H](C)[C@@H](C)CO)[C@@H]1C[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356723659 QLEHTNPUVWZOQF-MHTRDKBFSA-N 482.702 2.714 0 1 JFAF Cc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2cccnc2)C(=O)c2snc(C(N)=O)c2N)o1 4093077 BHSTUKGNWRFEOR-LJQANCHMSA-N 482.566 2.563 0 3 JFAF Cc1cc(C)c(=O)n([C@H](C(=O)NS(=O)(=O)c2ccc(C(C)C)cc2)c2ccc3c(c2)OCO3)n1 5495566 ACOIUSQYQHOULG-QFIPXVFZSA-N 483.546 2.807 0 1 JFAF COc1cc([C@H]2Oc3c(OC)cc4ccc(=O)oc4c3O[C@H]2COC(C)=O)cc(OC)c1O 13400325 SWUVXRNRQZCWMH-FXAWDEMLSA-N 458.419 2.969 0 1 JFAF biogenic CCCCc1nn([C@@H](C)C(=O)NC)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13832679 LWSXBIHXAZTDKP-INIZCTEOSA-N 460.542 2.590 0 1 JFAF 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Cn1cnc(S(=O)(=O)N2CCCCN3[C@H](CO)[C@H](c4ccc(-c5ccc(F)cc5)cc4)[C@@H]3C2)c1 95873654 NQCBOWANIGSZHM-JBRSBNLGSA-N 484.597 2.840 0 1 JFAF COc1ccc(-c2cn(CC[C@@H]3CC[C@H](NS(=O)(=O)c4ccccc4C)[C@H](CO)O3)nn2)cc1 95906468 VZZKVPMYRVBRIC-FUDKSRODSA-N 486.594 2.539 0 1 JFAF COc1ccccc1N1CCN(CCCCN2C(=O)C[C@@H](NC(=O)C[C@H]3C[C@H]4CC[C@@H]3C4)C2=O)CC1 96902313 VDXRQLKUIDYFID-WBADGQHESA-N 496.652 2.667 0 1 JFAF C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc(F)c(C(=O)N(C)C)c3)nc2n1 139687421 NTGKCPGCYYVWNJ-IRXDYDNUSA-N 494.571 2.983 0 1 JFAF CCc1ccc(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)c(C(=O)NCC(C)(C)O)n1 169701804 MKQVWLXMBXBIIA-UHFFFAOYSA-N 476.541 2.598 0 1 JFAF CCCCCOC(=O)[C@H](CC(C)C)N[P@@]1(=O)CO[C@@H](Cn2cnc3c(N)ncnc32)CO1 1857766356 IQDYQICAUZXFMM-HEEZTVGHSA-N 468.495 2.712 0 1 JFAF C[C@@H](n1nnc2c(Br)cccc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 1911585835 UJOCLWDUCIGTMR-NSPYISDASA-N 477.269 2.573 0 1 JFAF C[C@]1(O)c2[nH]c3ccccc3c2[C@@H]([C@@H]2C(=O)[C@](C)(O)[C@](C)(O)c3[nH]c4ccccc4c32)C(=O)[C@]1(C)O 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HSHLYIMAIBOVSL-JOCHJYFZSA-N 456.506 2.758 0 1 JFAF COc1ccc(C(=O)C(=O)N2[C@H]3CCC[C@@H]2[C@@H]2c4c(cc(OC)cc4OC)CCN2C3=O)cc1 13681329 JIVOOUMBLXKLOX-ZRCGQRJVSA-N 464.518 2.784 0 1 JFAF N=C(N)c1cccc(C[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCC2)c1 26935006 SHAPLXCLVYRXBM-JOCHJYFZSA-N 450.564 2.636 0 1 JFAF Cc1[nH]cnc1/C=C/CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C(c1ccccc1)c1ccccc1 28563611 MBNKUMIZUGCXRO-RJZIKQFVSA-N 457.578 2.998 0 1 JFAF CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4ccc(C(C)=O)s4)CC3)c(F)c2)C(=O)O1 28861902 LVCIISWLVAZMLS-KRWDZBQOSA-N 460.531 2.878 0 1 JFAF COC(=O)[C@@H](Cc1cn(Sc2ccccc2)c2ccccc12)NC(=O)[C@@H](N)CCCCN 29398783 NEDRMRCSPQKSHL-LEWJYISDSA-N 454.596 2.853 0 1 JFAF C=C(OC(C)=O)c1ccc2c(c1)CO[P@](=O)(OC[C@@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)O2 40391422 GGENJXDKSPBOIW-WGZRQAAVSA-N 476.378 2.566 0 1 JFAF Cn1cc(S(=O)(=O)N2CC(CNC(=O)c3ccc(Cl)cc3Cl)(CC3CC3)C2)cn1 40939094 PAZQYGNDJMYHAW-UHFFFAOYSA-N 457.383 2.948 0 1 JFAF OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3nnc(-c4sccc4Cl)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O 45389089 QVIUOBRVFMMYMJ-CMZRPVNOSA-N 489.402 2.679 0 1 JFAF Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(CC(=O)N1CCC(C(N)=O)CC1)C2=O 73139532 KVNIHXPFEOWXRI-UHFFFAOYSA-N 490.391 2.502 0 1 JFAF O=C(N[C@@H]1CC[C@@H](CCn2cc(-c3ccccc3F)nn2)O[C@@H]1CO)c1ccc2c(c1)OCO2 95677566 RQZDEGSLOUOYBH-XKDCRVNJSA-N 468.485 2.542 0 1 JFAF CCC(=O)N(C)C[C@H]1Oc2cc(-c3cccc(OC)c3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C 95703488 UPJYKYJWMGXMSY-YZZKKUAISA-N 490.622 2.999 0 1 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(Br)cnc2O[C@H]1CN(C)C(=O)NC1CCCC1 95728601 QSXJVXOSEVAPJH-LBTNJELSSA-N 483.407 2.648 0 1 JFAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@H](C)N(C(C)=O)C[C@@H]1C 95864727 VHXIKEBEOPYZOP-NJSLBKSFSA-N 473.492 2.930 0 1 JFAF COc1cccc(S(=O)(=O)N2CCCCN3[C@H](CO)[C@H](c4ccc(-c5cncnc5)cc4)[C@@H]3C2)c1 95873639 TXJKNLVPROBDPP-JIMJEQGWSA-N 494.617 2.766 0 1 JFAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2nccs2)O1)NCc1ccc(Cl)cc1 95885593 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JFAF CCOC(=O)[C@@H]1[C@H](c2ccc(C)cc2)N[C@H](c2ccc(C)cc2)[C@@H](C(=O)OCC)S1(=O)=O 653795653 NPPSMQZMRALFCW-LRSLUSHPSA-N 459.564 2.967 0 1 JFAF CS(=O)(=O)c1cccc(CNC(=O)c2ccc(-c3nc(C4CCOCC4)cnc3N)cc2)c1 1772596277 QECRFIRMNXEYRD-UHFFFAOYSA-N 466.563 2.953 0 1 JFAF CCS(=O)(=O)N1CCN(C2(CNC(=O)c3c(C)cc(F)cc3OC)CCC(F)(F)CC2)CC1 1857556442 WNWMLEHIFWILAH-UHFFFAOYSA-N 491.576 2.788 0 1 JFAF CC(=O)O[C@@H]1C[C@]2(C)Oc3cc(C)oc(=O)c3C[C@@H]2[C@]2(C)[C@H](OC(C)=O)CC(=O)OC(C)(C)[C@@H]12 2356626062 JIWKBWNNTKHAMQ-YWWSNLOSSA-N 476.522 2.873 0 1 JFAF C[C@@H]1[C@]2(CC[C@@H](C)CO2)O[C@@H]2C[C@@]3(O)[C@@H]4CC=C5C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@]12O 2356648146 PALNVKJXLYYHQJ-CDVMOISFSA-N 462.627 2.915 0 1 JFAF O=C(NC[C@@H]1COc2ccccc2O1)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3Cl)C[C@@]23C=C[C@H]1O3 100807093 XPLPTUWDJQHVAP-DCNRUEEBSA-N 466.921 2.578 0 3 JFAF C[C@H]1CN(c2ccc3[nH]c(=O)c(CCCNC(=O)OCc4ccccc4)nc3n2)C[C@@H](C)O1 4048739 XWHUXUWPFSVPSS-CALCHBBNSA-N 451.527 2.791 0 1 JFAF C[C@H]1CCCCC[C@H](O)C(=O)[C@@H](S[C@@H]2CC(=O)O[C@@H](C)CCCCC[C@@H](O)C2=O)CC(=O)O1 14636826 NUPJXSWNOKBNII-YDRVBMSGSA-N 486.627 2.889 0 1 JFAF O=c1ccn([C@H]2C[C@H](O)[C@H](CNC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1 36184764 TUZNCXRMWDUVNX-KYPHJKQUSA-N 469.541 2.767 0 1 JFAF O=C(O)c1nc(N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)c2cc(F)sc2n1 45367642 HRUJDIOZTYKXFF-UHFFFAOYSA-N 450.879 2.910 0 1 JFAF O=C(O)C[C@@H]1CCN(C(=O)C2CC2)C[C@H]1CCN1CCC(n2c(=O)[nH]c3ccccc32)CC1 50806759 UALWKZJMHHFESA-RBUKOAKNSA-N 454.571 2.706 0 1 JFAF biogenic CCCO[C@H]1OC(=O)C[C@@H]1NC(=O)[C@@H](CC(=O)NCCc1cccc2ncccc12)C(C)C 58592269 TWORNMGXVZWCDT-OWHZGTRUSA-N 455.555 2.740 0 1 JFAF N[C@@H](CC(=O)N1CCN2C(=O)N(c3ccc(F)cc3)C[C@H]2C1)Cc1cc(F)c(F)cc1F 64447680 DKLCDWTWNAQMCF-NVXWUHKLSA-N 450.436 2.656 0 1 JFAF COCCNC(=O)c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1cc(OC)c(OC)c(OC)c1 82144778 BOPSHKWGBPXVNU-UHFFFAOYSA-N 496.520 2.886 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)NC2CCCCC2)Oc2c(cccc2N(C)C)C1=O 95861474 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COCCCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cccc(C)c3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1C 34849351 SGOOBTMUZMFCDU-FVSBSPMMSA-N 495.620 2.816 0 1 JFAF O=C(c1ccc(Cl)cc1)N1CCN(C[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1 40556713 XTXPECKDZISVPG-JOCHJYFZSA-N 461.900 2.556 0 1 JFAF CC(C)(C)c1csc(NC(=O)[C@H](CCCCNS(N)(=O)=O)NC(=O)OCc2ccccc2)n1 40917676 BBDWOHDPFZUDCG-INIZCTEOSA-N 497.643 2.638 0 1 JFAF N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)C1(C(F)(F)F)CC1)Cc1cc(F)c(F)cc1F 43061370 YTHJXAUPNDUWBV-OLZOCXBDSA-N 451.411 2.814 0 1 JFAF COc1ccc2nccc(N3CCC(O)(CCNCc4ccc5c(n4)NC(=O)CS5)CC3)c2n1 45188593 OKEIDGYVMPANKI-UHFFFAOYSA-N 480.594 2.589 0 1 JFAF CN(C)CCN1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 45372080 JNRNEEZKJZFVLI-UHFFFAOYSA-N 494.398 2.984 0 1 JFAF OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3nnc(Cc4ccc(Cl)cc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O 45392274 OTUSTAIHTBKJBP-OSKXVONFSA-N 497.400 2.541 0 1 JFAF Cc1ccc(S(=O)(=O)Nc2c(C(=O)NC3CCN(C)CC3)cnn2-c2ccccc2)cc1 73195601 FDFRELUVMJQWBF-UHFFFAOYSA-N 453.568 2.806 0 1 JFAF Cc1ccccc1S(=O)(=O)NCC[C@H]1CC[C@@H](NC(=O)Nc2cccc(F)c2)[C@H](CO)O1 95571478 LVRMBNMFBBUJLE-AQNXPRMDSA-N 465.547 2.533 0 1 JFAF O=C(NCCc1ccncc1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]1N2CC1CC1 95881616 FIQPJBHILIXVDO-ZDEZRRDYSA-N 488.632 2.933 0 1 JFAF O=C1[C@@H](NS(=O)(=O)c2cc3nc(Cl)ccc3s2)CCN1Cc1cc2c[nH]ccc-2n1 101159738 AVULEQYFAGJCRU-AWEZNQCLSA-N 461.956 2.857 0 1 JFAF NC(=O)n1cc(NC(=O)N2C[C@@H](N)C[C@H]2C(=O)NCc2cccc(C(F)(F)F)c2)c2ccccc21 148284311 QRSAMYWTHXJTGZ-KXBFYZLASA-N 488.470 2.837 0 1 JFAF CC[C@H](C)[C@H](NC(=O)c1cc2c([nH]c3ccccc32)c(CCC(=O)N2CCC[C@H]2C(=O)O)n1)C(=O)O 205945306 GYEWKSZSKYZTOR-FSJXIACGSA-N 494.548 2.953 0 1 JFAF COc1cnc(C(=O)Nc2ccc3c(c2)[C@]2(CCOC(N)=N2)c2cc(Br)cnc2O3)cn1 219779868 NPRHMVHRHMXTBN-OAQYLSRUSA-N 497.309 2.979 0 1 JFAF COc1cc(/C=C/C(=O)NCCCNCCCCNC(=O)/C=C\c2ccc(O)cc2)ccc1O 238787609 KJKKIFAZRFZFCN-NBPWYHHBSA-N 467.566 2.825 0 1 JFAF NS(=O)(=O)c1ccc2nc(-c3ccccc3NS(=O)(=O)c3cc(F)ccc3F)[nH]c2c1 587141100 LJSVYYKUMYAZCK-UHFFFAOYSA-N 464.475 2.956 0 1 JFAF NS(=O)(=O)c1cccc2nc(-c3sccc3NS(=O)(=O)c3ccc(F)cc3)[nH]c12 587169843 BUCOVVQXECZMLU-UHFFFAOYSA-N 452.514 2.879 0 1 JFAF CCOC(=O)[C@H]([C@@H]1CCS(=O)(=O)C1)[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587841785 CMSPOBXOKZYRCM-AFZXILKMSA-N 462.381 2.952 0 1 JFAF Nc1ccc(Cl)cc1C(=O)N1CCN(C(=O)CNC(=O)[C@@H]2CC23CCC(F)(F)CC3)CC1 1857646453 DMBVXKAJLWWASX-INIZCTEOSA-N 468.932 2.538 0 1 JFAF COc1ccccc1N1CCN(C[C@H](O)CN2C(=O)N[C@](C)(c3cccc4ccccc34)C2=O)CC1 1857650090 CBUWAEDOOAMJSO-RBTNQOKQSA-N 488.588 2.799 0 1 JFAF Cc1cc(F)cc2c(N3CCC4(CC3)OCCO4)c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc12 1857760742 ANFVLVWBMBHAKW-UHFFFAOYSA-N 482.556 2.720 0 1 JFAF Cc1sc([C@H]2CCCN2C(=O)CN(C)S(C)(=O)=O)cc1C(=O)Nc1ncc(Cl)s1 1857772593 KWPYSSOFQRHABS-GFCCVEGCSA-N 477.033 2.974 0 1 JFAF C[C@]1(O)c2[nH]c3ccccc3c2[C@H]([C@H]2C(=O)[C@](C)(O)[C@](C)(O)c3[nH]c4ccccc4c32)C(=O)[C@]1(C)O 2356327884 KVFWPTXUTJYGRZ-SMXHGZEXSA-N 488.540 2.599 0 1 JFAF CO[C@@H]1C=C[C@](C)(O)[C@H](SC[C@H](NC(C)=O)C(=O)O)CC(=O)O[C@@H](C)[C@H](C)CCC=C1C 2356466720 QOVSNKZSGKQJRI-FUTGDGFYSA-N 471.616 2.698 0 1 JFAF COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)Cc1c(-c2ccc(OC)cc2)oc2c(=O)cc(C)oc12 2356735969 VXGWNYQBAFTZAQ-SFHVURJKSA-N 465.462 2.536 0 1 JFAF CNC(=S)N(C[C@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 760379 FWMOHNRLGUJTQK-QUCCMNQESA-N 461.628 2.871 0 1 JFAF CN1CC[C@]23c4c5ccc(OC(=O)c6ccccc6)c4O[C@H]2[C@@H](OS(=O)(=O)O)C=C[C@H]3[C@H]1C5 36221939 IQMPFHWIBSSPBS-MJFIPZRTSA-N 469.515 2.539 0 1 JFAF in-vivo O=C(NC[C@@H](O)c1ccccc1)c1ccc(N2CCC3(CC2)Cc2ccccc2C(=O)O3)nn1 45352102 BCURKFDHURYYGR-JOCHJYFZSA-N 458.518 2.692 0 1 JFAF CS(=O)(=O)c1cccc(-c2ccc(Cn3cc(C(=O)O)c(=O)c4cccc(F)c43)nn2)c1 45388874 JJDFNPXWVQBFHO-UHFFFAOYSA-N 453.451 2.748 0 1 JFAF CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1Cc1ccccc1 82236112 ISSDBSUNPCECCP-RPWUZVMVSA-N 492.620 2.618 0 1 JFAF CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1[C@@H](C)CC 82236272 CNQPUOMCVFMPAV-TZYHBYERSA-N 472.630 2.749 0 1 JFAF C/C=C1\CN2[C@H]3C[C@@H]1[C@@]1(C(=O)OC)[C@@H]2C[C@]2(c4ccccc4N(C(=O)c4ccccc4)[C@H]32)[C@@H]1O 84654058 RWWHZFXLVFCMBJ-SZHNJZCJSA-N 456.542 2.910 0 1 JFAF CCCC[C@H](C)C[C@H]1NC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)C[C@H](C(C)C)OC1=O 85491443 DAWAFKBGVLXVTN-RNJSZURPSA-N 487.641 2.891 0 1 JFAF biogenic,in-vitro CN1C(=O)c2cc(NC(=O)c3cccs3)ccc2OC[C@H]2O[C@H](CC(=O)N3CCOCC3)CC[C@H]21 95888542 BONYGYTVWOCACC-FBBABVLZSA-N 499.589 2.630 0 1 JFAF COc1ccc(C2=Nc3c(C(C)(C)C)nn(CCCO)c3C(=O)NC2)cc1-c1cnn(C)c1 96922858 SLYYYHBWJYLEDC-UHFFFAOYSA-N 450.543 2.836 0 1 JFAF O=C(O)CNC(=O)c1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 96928658 FQNBCGYVLZNOQL-UHFFFAOYSA-N 491.576 2.567 0 1 JFAF C[C@@H](C(=O)NC1[C@@H]2CC3C[C@@H]1CC(O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 100066063 RSIROJJHJFVYIR-FOWDZVBXSA-N 452.521 2.667 0 1 JFAF COCCOc1ccn2c(-c3ccc4cccc(O[C@@H]5CN[C@H](C(=O)OC)C5)c4n3)cnc2c1 103240640 IJSNUCLXSMVLAS-ICSRJNTNSA-N 462.506 2.857 0 1 JFAF COC(CO)(OC)c1cnc(N2CCN(c3nnc(Cc4ccccc4)c(C)c3C)C[C@H]2C)cn1 140554492 JBHHFBPZTGSYLE-GOSISDBHSA-N 478.597 2.627 0 1 JFAF COc1cc(C(C)C)c(Oc2cnc(NC(=O)CO)nc2N)cc1I 202440839 ODOXWYOWWZPYPG-UHFFFAOYSA-N 458.256 2.519 0 1 JFAF CNc1nc(-c2nc3cnc(N4CCN(C)CC4)cc3n2Cc2ccccc2)cn2c(C)nnc12 209377419 UACQAGADNJRGFK-UHFFFAOYSA-N 468.569 2.686 0 1 JFAF CC(C)(C)n1cc2cc(Nc3nc(N[C@@H]4CCCC[C@@H]4N)nnc3C(N)=O)cc(-n3cccn3)c2n1 224403007 YJQABQRAPNABNH-DLBZAZTESA-N 489.588 2.686 0 1 JFAF Cc1c(NS(=O)(=O)c2ccc3nc([C@H]4CCOC4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C 586913497 PLPJBHURQIMQCI-HNNXBMFYSA-N 453.524 2.665 0 1 JFAF CNS(=O)(=O)c1cc(-c2nc3cc(S(=O)(=O)Nc4ccc(Cl)cc4)ccc3[nH]2)n(C)c1 586947550 RWQJGVZOAAUCQF-UHFFFAOYSA-N 479.971 2.931 0 1 JFAF COC(=O)[C@@H]1CN(Cc2ccccn2)C(=O)[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587342298 DGIIFTLGNDZHGI-HXAGEGRHSA-N 476.460 2.856 0 1 JFAF Cn1c(=O)c2cc([C@]3(C)Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)n(C)c2n(C)c1=O 587342702 PEUZIWXJPXFFTR-NLFFAJNJSA-N 463.465 2.695 0 1 JFAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@]1(C)c1ccc(S(C)(=O)=O)c(O)c1 963134853 BVBIZYUQYFPWOZ-XCLFUZPHSA-N 468.553 2.762 0 1 JFAF O=S(=O)(c1cccc2cnccc12)N1CCN(C(=S)Nc2ccc3c(c2)OCO3)CC1 1857570427 AVZDZQNCWMJDBN-UHFFFAOYSA-N 456.549 2.667 0 1 JFAF O=C(C1CCN(c2cc(N3CCOCC3)nc(O)n2)CC1)N1CCC(Cc2ccccc2)CC1 1857577294 HSLZYSHVECORAJ-UHFFFAOYSA-N 465.598 2.717 0 1 JFAF CCC[C@H](CO)CCCC(=O)[C@@H](O)C(=O)CCc1cc(Cc2cc[nH]c(=N)c2)c(O)c(OC)c1 2356293414 GXERTKIEOXSUJM-MRDQGFSESA-N 472.582 2.810 0 1 JFAF C[C@@]1(CO)[C@H]2Cc3sc(=NCc4ccccc4)[nH]c3[C@H](CC(=O)N3CCOCC3)[C@@]2(C)CC[C@H]1O 2356312003 PXTRRHKTSCVKQB-XSZVYHFMSA-N 499.677 2.842 0 1 JFAF COc1ccc2c(c1)[C@H](OS(=O)(=O)O)[C@H](c1cc(C=CC(=O)O)cc(OC)c1O)CO2 2356709300 XKGLTSPFQHSIDD-YWZLYKJASA-N 452.437 2.544 0 1 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)Cc1cccc(C(F)(F)F)c1 61945417 DXNYPMFBKGSJNE-HMFYCAOWSA-N 497.562 2.953 0 3 JFAF COc1ccc(CNC(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2cnccn2)c(OC)c1 788622 AEDDAUQFKOYUPA-GMAHTHKFSA-N 476.533 2.610 0 1 JFAF COc1cc(C(=O)Nc2ccc(C3=NCCN3)cc2)ccc1C(=O)Nc1ccc(C2=NCCN2)cc1 1694927 XALQSEMBBZKHCV-UHFFFAOYSA-N 482.544 2.899 0 1 JFAF biogenic COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCCN2CCCC2=O)c(OC)c1 4081098 GTTBBQMCVPYPRE-RSXGOPAZSA-N 494.592 2.990 0 1 JFAF O=C(c1ccccc1)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(NS(=O)(=O)c2cccs2)c1=O 25224903 ITJPATOQGRVAEO-WBVHZDCISA-N 455.561 2.970 0 1 JFAF biogenic COc1ccc(CCN(C)CCOc2ccc(NS(C)(=O)=O)cc2NC(C)=O)cc1OC 28008767 CQZCOBTXEGTLGQ-UHFFFAOYSA-N 465.572 2.587 0 1 JFAF Cc1ncc(-c2nc(Nc3ccc(N4CCN(C(=O)CO)CC4)cc3)ncc2F)n1C(C)C 40916031 IBQDZKBTVFJMSQ-UHFFFAOYSA-N 453.522 2.753 0 1 JFAF CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cccc(-c3ccccc3)n2)CC1 43018287 KHAYMJOODMVXOY-QFIPXVFZSA-N 496.564 2.793 0 1 JFAF COc1cccc2cc(C(=O)NCCCNC(=O)c3cc4cccc(OC)c4oc3=N)c(=N)oc12 84669363 RDILGXZZHKVVQM-UHFFFAOYSA-N 476.489 2.705 0 1 JFAF CC(=O)N(C)C[C@@H]1Oc2cc(C3=CCCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 95701432 IMFJIQUOPIEASW-JLHGSKIFSA-N 450.601 2.891 0 1 JFAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@@H]1CN(C)CC1CC1 95702359 GLPBKLWDLUWEIQ-YZZKKUAISA-N 459.612 2.859 0 1 JFAF COc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)C(C)=O)[C@H](C)CN([C@@H](C)CO)S2(=O)=O 95729276 MAZCVCOHEDBGAE-DGGJZMOXSA-N 476.595 2.609 0 1 JFAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(Br)cnc2O[C@@H]1CN(C)C(=O)c1ccc(F)cc1 95731644 WRXISDPBFZAALF-CKFHNAJUSA-N 494.361 2.976 0 1 JFAF CN(C)C(=O)c1ccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)C5CCCC5)C[C@@H]34)cc2)cc1 95797794 PAWNIYXGPIHGKI-GSLIJJQTSA-N 475.589 2.743 0 1 JFAF CN(C)c1nccc(-c2[nH]c([C@H]3OC[C@](C)(C(=O)N4CCOCC4)CO3)nc2-c2ccc(F)cc2)n1 101347429 XYIHJCCJBGVUKD-WZJNIGMMSA-N 496.543 2.649 0 1 JFAF CC1CCN(C(=O)[C@H](CCn2cccc2C#N)NS(=O)(=O)c2cccc3c2ccn3C)CC1 115826505 GJBZOFJQFQXZEW-NRFANRHFSA-N 467.595 2.847 0 1 JFAF CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1C 299874248 BBNFCKXJQFOMEV-IPJJNNNSSA-N 458.603 2.503 0 1 JFAF COc1cc2nc(N3CC[C@@H](NC(=O)c4cc(F)ccc4C)C3)nc(NC[C@H](C)O)c2cc1OC 299879219 KJOTZCDIRZQATH-DOTOQJQBSA-N 483.544 2.896 0 1 JFAF CC(C)COc1cccc(OCc2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)c1 587565692 IHLODSAATKRCMQ-UHFFFAOYSA-N 452.555 2.927 0 1 JFAF O=C1N[C@H](Cc2ccccc2)C(=O)N[C@H]1Cc1cn(S(=O)(=O)c2ccccc2)c2ccccc12 12477606 FOEWJZLTVMKTMB-PKTZIBPZSA-N 473.554 2.647 0 3 JFAF CCOc1ccccc1C1=NO[C@H](c2ccc(OC)cc2OC)[C@H]1C(=O)NCCN1CCOCC1 773154 CVLDORIVYCDTHT-UKILVPOCSA-N 483.565 2.643 0 1 JFAF COc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N2CCOCC2)c(OC)c1OC 4044916 CVHWNNLVMHVECF-IFMALSPDSA-N 469.538 2.729 0 1 JFAF Cc1ccccc1N1C(=O)c2c(C)nc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C1=O 14947208 SFKADFFMDQELSQ-UHFFFAOYSA-N 451.504 2.673 0 1 JFAF CS(=O)(=O)CCCn1c(Cn2c(=O)n(CC(F)(F)F)c3ccncc32)nc2ccccc21 28820890 KXNQOQBSLQCPNF-UHFFFAOYSA-N 467.473 2.593 0 1 JFAF Cc1ccc([S@@](=O)/C=C/C2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cc4cccs4)[C@H]3SC2)cc1 29343305 LHOKLULAHPMUPY-MVOOLDGTSA-N 488.612 2.659 0 1 JFAF COc1cccc(CO[C@H]2C[C@H](C(=O)NC[C@@H](C)O)N(C(=O)c3c(-c4ccccc4)noc3C)C2)c1 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O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2cc(F)cc(F)c2)O1)Nc1nccs1 95887913 HLMLEGKKEQKEEG-CADBVGFASA-N 453.511 2.559 0 1 JFAF O=C(NCC[C@H]1CC[C@H](NS(=O)(=O)c2cccc(F)c2)[C@H](CO)O1)Nc1cc(F)ccc1F 95904899 YXIBIKZVONGEIF-BPAFIMBUSA-N 487.500 2.503 0 1 JFAF O=C(Cn1c(=O)n(-c2ccccn2)c2ccccc21)Nc1ccc2c(c1)C[C@]1(C2)NC(C2CC2)=NC1=O 96175857 XJYIIRLHZXXSAJ-NDEPHWFRSA-N 492.539 2.602 0 1 JFAF CCCn1c(=O)c2[nH]c(-c3cc(OCC#Cc4cccc(F)c4)no3)nc2n(CCC)c1=O 115152835 GVFWNARFSGFDNT-UHFFFAOYSA-N 451.458 2.931 0 1 JFAF C/C1=C/[C@@H](C)[C@H](O)[C@@H](O)/C=C/CC/C=C\C(=O)O[C@@H]1[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1 169290898 ONIDKDXFLVWLQZ-LLWSCTNKSA-N 475.582 2.537 0 1 JFAF COc1cc(C(=O)C(=O)N2[C@@H]3CCC[C@@H]2[C@@H]2c4c(F)cccc4CCN2C3=O)cc(OC)c1OC 169354059 HVRRAMBFBJDLEB-JBYIUTFZSA-N 482.508 2.924 0 1 JFAF COC[C@H](CF)Oc1cc(F)ccc1Nc1ncnc2sc(C(=O)NCCO)c(C)c12 169686615 IQPLRKIDTSZSBB-ZDUSSCGKSA-N 452.483 2.968 0 1 JFAF CN(C)c1cccc(C(=O)N[C@H]2CC[C@@]3(O)[C@@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@@H]2O6)c1 169692964 RMQSHJZEEHRRBV-QHBHKKAPSA-N 489.616 2.821 0 1 JFAF CC(=O)NCc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(C)=O)nn3)s2)c1 169698369 LINMDCVOFXASDC-UHFFFAOYSA-N 481.582 2.669 0 1 JFAF CO[C@]1(C)CCN(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)CC[C@@H]1N 169699530 CEFGOJVGEBWJJZ-OYHNWAKOSA-N 491.568 2.989 0 1 JFAF COc1cccc(S(=O)(=O)c2ccccc2)c1Cc1c2c(n(CC(=O)O)c1C)CCNC2=O 205460873 PQPDMOKOYXMXQZ-UHFFFAOYSA-N 468.531 2.599 0 1 JFAF NC1=N[C@@]2(c3cccc(NC(=O)c4ncc(F)cc4F)c3)CN(c3ncc(F)cn3)C[C@H]2CS1 220846119 KEPOOTXKSNZTNN-WHEQGISXSA-N 485.495 2.934 0 1 JFAF COc1ccc(NC(=O)C(=O)Nc2ccccc2)c(C(=O)Nc2ccc(N3CCOCC3=O)cc2)c1 299862517 JUCIKPBACQJPEZ-UHFFFAOYSA-N 488.500 2.888 0 1 JFAF CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc([C@H]5CN(C)C(=O)O5)nc4)cc3SC[C@@H]12 299870610 WOYKTQYDIVHZDO-GBESFXJTSA-N 454.508 2.807 0 1 JFAF O=C1C[C@@](O)(C(F)(F)F)c2c(n[nH]c2C2CCN(c3ccnc(C(F)(F)F)n3)CC2)N1 1857596905 MEGFZRYPWBSFOV-HNNXBMFYSA-N 450.343 2.695 0 1 JFAF CC(=O)N1CCC(N[C@@H]2C[C@H](O)[C@H](CO)[C@H]2Cc2ccnc(-c3cccc(C(F)(F)F)c3)n2)CC1 2356660382 DQVZBVZTQBKFAC-ODAXIHTASA-N 492.542 2.663 0 1 JFAF CC1=C(C(=O)N(C(C)C)C(C)C)C[C@H](CC(=O)NCCN2CCOCC2)C(=O)N1Cc1ccccc1 61921688 AOUBLEFVSCRCGG-XMMPIXPASA-N 498.668 2.793 0 3 JFAF Cc1c(C(=O)NCc2ccc3c(c2)OCCO3)sc(=O)n1Cc1ccc(C(=O)N(C)C)cc1 61929672 ZNPCLFYUNJBWKH-UHFFFAOYSA-N 467.547 2.670 0 3 JFAF C[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1 787377 JCTPKFQISADMEL-IIBYNOLFSA-N 477.005 2.520 0 1 JFAF COCCNC(=O)c1ccccc1N1C(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@]2(C)C1=O 2111533 DSDLXFZABPSULL-RUZDIDTESA-N 462.506 2.793 0 1 JFAF biogenic O=C(CCS(=O)(=O)c1cccc2nsnc12)N1CCN(c2ccccc2Cl)CC1 2457711 YNORSQAIOHENTH-UHFFFAOYSA-N 450.973 2.857 0 1 JFAF CCOc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCN2CCOCC2)cc1 4039243 IWKSXJHWFFBWSG-NOZRDPDXSA-N 466.582 2.692 0 1 JFAF O=C1CC2(CCCC2)CC(=O)N1CC[C@@H](O)CN1CCN(c2nsc3ccccc23)CC1 13650173 CDXMFKTZKATLJB-GOSISDBHSA-N 456.612 2.879 0 1 JFAF O=C(N[C@H]1CCN2C(=O)c3cc(-c4ccccc4F)ccc3NC(=O)[C@H]2C1)C1CCNCC1 25203462 ULCOYCZJNROYAX-HTAPYJJXSA-N 450.514 2.534 0 1 JFAF biogenic N=C(N)NCCC[C@H]1NC(=O)N([C@H](CC2CCCCC2)C(=O)N2CCC(c3ccccc3)CC2)C1=O 26279948 GYJAAKMDAACTDE-DHIUTWEWSA-N 496.656 2.915 0 1 JFAF COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4ccc5cc[nH]c(=O)c5c4)C3=O)cc2c1 26570658 GRZHOJRWTBYXAL-QHCPKHFHSA-N 477.542 2.769 0 1 JFAF CC(C)C[C@H](NC(=O)c1ccc(N(C)C)cc1)C(=O)N1CC[C@@H]2[C@H]1C(=O)CN2C(=O)c1ccccc1 28135628 XVXGIBWJZKQFOS-ARNLJNQMSA-N 490.604 2.592 0 1 JFAF CCCCN(C)C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(F)cc(F)c1 29561547 ACQFJOUAOBBERM-VXKWHMMOSA-N 482.616 2.911 0 1 JFAF CC(C)CCN1C(=O)[C@@H](NC(=O)Nc2ccccc2)C(=O)N(CCN2CCOCC2)c2ccccc21 40721390 ZFORAGQSAFAUJB-XMMPIXPASA-N 493.608 2.935 0 1 JFAF COc1ccc2nccc(N3CCN(CCNCc4ccc5c(n4)NC(=O)CS5)CC3)c2c1 45227996 BZMJHAPMFBRALS-UHFFFAOYSA-N 464.595 2.594 0 1 JFAF CC(C)S(=O)(=O)N1CCN(c2cnn(-c3cccc(F)c3)c(=O)c2O[C@H]2CC[C@H](F)C2)CC1 66066239 IIYRCYKWLXYHME-HKUYNNGSSA-N 482.553 2.501 0 1 JFAF CC[C@H](C)[C@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@@H](CC(C)C)C(=O)NCCN1CCOCC1 82166521 IIAOPRZWVRJUBJ-VJBMBRPKSA-N 472.630 2.667 0 1 JFAF C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 82213925 OTEJUXRSLFNJRO-MLTUNYEZSA-N 466.578 2.867 0 1 JFAF CNC[C@H]1Oc2ccc(NC(=O)Nc3ccc(OC)cc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95854732 SBTJRJPUBKNDRG-WJONJSRFSA-N 456.543 2.779 0 1 JFAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)C1CCC1)CC31CN(C(=O)c2ccccn2)C1 95867728 DNTRTSDMDMDTCA-NRFANRHFSA-N 460.534 2.641 0 1 JFAF CCCNC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@@H]2[C@H](CO)O1 95899905 OHOZGQQLICNLRJ-YDGOEMPPSA-N 468.506 2.578 0 1 JFAF Cc1ccccc1S(=O)(=O)N[C@H]1CC[C@H](CCn2cc(-c3ccccc3)nn2)O[C@@H]1CO 95904903 UZPCPLFBEOJDPE-RZUBCFFCSA-N 456.568 2.531 0 1 JFAF C[C@H]1C=NC(S(=O)(=O)N2CC[C@H]3[C@@H](CO)N(C)c4ccc(-c5cccc(F)c5)cc4[C@H]32)=N1 100135062 CFWOGHDNLYKEBY-DNEUNLEDSA-N 456.543 2.825 0 1 JFAF CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn([C@@H](Cc4ccccc4)C(=O)O)c3c2F)CC1 103173475 JQTSMAZENWZOHW-SFHVURJKSA-N 471.460 2.598 0 1 JFAF NC1=N[C@](c2cc(NC(=O)c3ncc(Br)cc3O)c(F)cc2F)(C(F)F)COC1 113661630 ZVTWRQBMXRBNQH-QGZVFWFLSA-N 477.212 2.928 0 1 JFAF CN1CCN(C2CN(C(=O)c3cc4cc(Nc5nccc(-c6ccccn6)n5)ccc4[nH]3)C2)CC1 144222486 JNWAETRLPIRCQA-UHFFFAOYSA-N 468.565 2.835 0 1 JFAF COc1ncc(-c2ccc3c(Nc4cccc(C(=O)O)c4)c(S(N)(=O)=O)cnc3c2)c(OC)n1 144658963 MLYRMKRMNOWBAV-UHFFFAOYSA-N 481.490 2.798 0 1 JFAF in-vitro COc1cccc(NC(=O)[C@@H]2[C@@H]3C=C[C@@]4(O3)[C@@H]2C(=O)N(C(C)C)[C@H]4C(=O)N[C@H]2CCCC[C@H]2C)c1 169687848 RZFCFNKCEHOXSQ-ZMKKMJRASA-N 481.593 2.888 0 1 JFAF NC(=O)n1cc(NC(=O)N2NCC[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc21 200876953 KTRVHRSZZUDEIH-KRWDZBQOSA-N 458.881 2.788 0 1 JFAF CC(=O)c1ccc(OCc2cn([C@H]3CC(=O)N4C[C@@H]5CCCN6CCC[C@@H]([C@H]56)[C@H]4C3)nn2)cc1O 299854609 ADGSIYYKOQHXSR-NQTKQNHBSA-N 479.581 2.802 0 1 JFAF CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc(S/C=C\C(=O)O)n2C[C@@H](O)CO)ccn1 299871774 ZFONSHFOHVPFKD-NBEHIINDSA-N 472.498 2.753 0 1 JFAF CC(=O)N[C@H](CSCc1ccccc1)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 586971951 CBQCPPDSTPXGCO-OAQYLSRUSA-N 474.608 2.694 0 1 JFAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2ccccc2N(Cc2ccccc2)C(=O)[C@H]1C(=O)NCC(=O)O 587398892 IYNDFVUVIZVVEF-UFHPHHKVSA-N 499.523 2.802 0 1 JFAF CCn1ccc([C@@]2(CC(=O)C(=O)OC)N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)n1 963180189 LCFKNNJNVKSOJZ-CWTRNNRKSA-N 473.835 2.550 0 1 JFAF Cc1cc2c(cc1O)[C@](CSc1nc(C)c(CCO)c(O)n1)(C(C)(C)C)N[C@H](C(=O)O)C2 963513101 YCERFXRZFXMKNF-GAJHUEQPSA-N 461.584 2.672 0 1 JFAF Cn1cc([C@@]2(CN3CCNCC3)NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)cn1 963817209 LWJZQKVLTUDOER-HHHXNRCGSA-N 456.594 2.775 0 1 JFAF CNC(=O)[C@@H]1CN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)CCN1 1857627766 UZQQBZBCLVPZMS-SFHVURJKSA-N 459.428 2.601 0 1 JFAF O=S(=O)(NCCN1CCOCC1)c1cccc(-c2ccc3nccc(-c4ccncc4)c3n2)c1 1857638360 ZEMFXBCLBSSCJJ-UHFFFAOYSA-N 475.574 2.969 0 1 JFAF 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COc1ccc2c(c1)CO[P@@](=O)(OC[C@@H]1C[C@@H](F)[C@@H](n3cnc4c(N)ncnc43)O1)O2 29395112 FZNHHDUYEVPCCQ-UHFQUWPASA-N 451.351 2.777 0 1 JFAF CC(C)(C)OC(=O)NCC(=O)N1CCc2c(ncnc2NC[C@H](O)C23CC4CC(CC(C4)C2)C3)C1 43077483 ZSTOMLMNUFWMKY-DHMAKMBKSA-N 485.629 2.875 0 1 JFAF Cc1ccc(S(=O)(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cc1 45497038 QTQZJTWKHWWICK-UHFFFAOYSA-N 479.624 2.837 0 1 JFAF Cc1cccc2c1NC(=O)CN([C@@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)C2=O 82236131 PMAKMCIHQDVYOJ-RXVVDRJESA-N 472.630 2.669 0 1 JFAF COc1cc([C@@H]2C[C@@H](O)C[C@H](CCc3ccc(O)c(OCNC[C@H](C)O)c3)O2)cc(OC)c1O 85596688 PJXYDPCPGVHQQI-QTWZMDIBSA-N 477.554 2.636 0 1 JFAF biogenic,in-vitro C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c1ccccc1F)O2 95732104 HDXAYIIPFHKWCX-SULFBMQTSA-N 491.585 2.795 0 1 JFAF CCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@@H]1C 95795937 MDHLDPDUZLKUJE-BSRJHKFKSA-N 489.613 2.794 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccc2C(F)(F)F)OCc2cn(nn2)CCCC1=O 95810226 ZTOSEQHRKGCZOZ-KGVIQGDOSA-N 497.562 2.953 0 1 JFAF CC(C)NC(=O)N(C)C[C@H]1Oc2c(NC(=O)c3ccncc3)cccc2C(=O)N([C@@H](C)CO)C[C@H]1C 95835327 HSUARPSUGIMZCS-KGVIQGDOSA-N 497.596 2.604 0 1 JFAF COc1cccc(S(=O)(=O)N2CCCCN3[C@H](C2)[C@@H](c2ccc(-c4cncnc4)cc2)[C@@H]3CO)c1 95873637 TXJKNLVPROBDPP-UODIDJSMSA-N 494.617 2.766 0 1 JFAF CCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4cc(C)on4)cc3C(=O)N2C)O1 95888267 ULPXGSJQSXNHSY-BSIFCXSSSA-N 470.526 2.532 0 1 JFAF O=C(Cc1ccncc1)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCCCC3)O[C@@H](CO)[C@H]1O2 95899781 QRDWTOVRRDLBLQ-BCHMZHATSA-N 465.550 2.660 0 1 JFAF CCCNC(=S)NS(=O)(=O)c1ccc(N2N=C(c3ccc(OC)cc3)CCC2=O)cc1 103168324 USDPRHYYOIPISD-UHFFFAOYSA-N 460.581 2.789 0 1 JFAF CCOc1ccccc1C1=NO[C@H](c2ccccc2OC)[C@@H]1C(=O)NCCCN1CCN(C)CC1 104233747 IHSRVXKQBBQVPM-AOYPEHQESA-N 480.609 2.939 0 1 JFAF CNC(=O)c1cc(CSc2nc(N(C)CCO)c(C#N)c(-c3ccccc3)c2C#N)ccn1 113376015 CUTIHBIGUWEKQJ-UHFFFAOYSA-N 458.547 2.967 0 1 JFAF CN1C(N)=N[C@](C)(c2sc(-c3nnc(-c4ccc5nc[nH]c5c4)o3)cc2Cl)CS1(=O)=O 209043802 GZTJCYHQNGYXKM-SFHVURJKSA-N 477.959 2.800 0 1 JFAF C[C@H](Nc1ccccc1Cl)c1cc(C(=O)NCCN(C)C)cn2c(=O)cc(N3CCOCC3)nc12 299827593 LIPDJRGIHNHHIU-KRWDZBQOSA-N 499.015 2.649 0 1 JFAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1 587863996 VKMGFNKYESILMW-UHFFFAOYSA-N 484.456 2.615 0 1 JFAF CC(C)(C)[C@@]1(CCC(=O)O)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21 963699237 BKVDGOWEZUEIAZ-WOVHNISZSA-N 468.550 2.825 0 1 JFAF O=C(CCn1ccnc1)N[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1 1857597832 COAICGQKIWLFGC-CYBMUJFWSA-N 487.919 2.809 0 1 JFAF COCCOCCn1c(Cn2nc(S(C)(=O)=O)c3ccncc32)nc2cc(Cl)ccc21 1857632342 NBFYVUOIDFVZCN-UHFFFAOYSA-N 463.947 2.549 0 1 JFAF COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCN1C[C@H](C)N[C@@H](C)C1 1857640558 STSMHQIARYIWIK-ROUUACIJSA-N 460.648 2.638 0 1 JFAF C=CC(=O)NCCCC[C@H](NC(=O)CC1CCCCC1)C(=O)N1CCN(c2cccc(C)n2)CC1 1857757837 JFCVCNBOMAELOC-QHCPKHFHSA-N 483.657 2.966 0 1 JFAF CN1C[C@@H](NC(=O)Nc2cccnc2)CCC[C@H](C(=O)NCc2cc(F)cc(F)c2)CC1=O 2356713196 BLLIQSQHFDXKKL-JXFKEZNVSA-N 459.497 2.815 0 1 JFAF O=C(/C=C/c1ccc(O)cc1)O[C@@H]1C[C@](OCCCc2ccc(Cl)cc2)(C(=O)O)C[C@@H](O)[C@H]1O 3808263 FSOUCNYWDDFYIO-XJRBSVQTSA-N 490.936 2.959 0 1 JFAF COc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)c(OC)c1 4080628 JHFSUWWCKWUVNO-KIFXHHALSA-N 480.565 2.647 0 1 JFAF COC(=O)c1cc2c3c(ccc2[nH]1)OC[C@@H](CN1CCC2(CC1)C(=O)NCN2c1ccccc1)O3 13726388 HSOIWCPMXCWYHB-GOSISDBHSA-N 476.533 2.523 0 1 JFAF O=C(NCCCOc1ccc2nc3[nH]c(=O)[nH]c3cc2c1)N1CCC(N2CCCCC2)CC1 13833417 WXCXTUIEMZXYAL-UHFFFAOYSA-N 452.559 2.833 0 1 JFAF COC(=O)[C@@]1(CCSC)N[C@H](c2ccc(O)c(OC)c2)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]21 20150662 NXIQXVHLXVZLII-SMTRIPRVSA-N 484.574 2.824 0 1 JFAF CN1Cc2cccnc2[C@@H](N2CCN(C(=O)Cc3cc[n+]([O-])cc3)CC2)c2ccc(Cl)cc21 26505977 LQKAVYVOISWFQF-VWLOTQADSA-N 463.969 2.795 0 1 JFAF COc1ccc(S(=O)(=O)Nc2c(F)cc(Br)cc2F)cc1N1CCNCC1 27655397 PRWQFBKBXHTAPV-UHFFFAOYSA-N 462.316 2.946 0 1 JFAF CCN1C(=O)c2c(nc(C(=O)NC)n2Cc2ccc(OC)c(Cl)c2)N2C1=N[C@@H]1CCC[C@@H]12 28756315 VJZHVRSITBOANO-CABCVRRESA-N 456.934 2.526 0 1 JFAF C[C@@H]([C@H](O)CCC(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 38321708 UPEZCKBFRMILAV-HXUSGADLSA-N 464.643 2.739 0 1 JFAF NC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc2c1=O 53050601 KQKRVYHUGXKQRH-UHFFFAOYSA-N 481.560 2.522 0 1 JFAF COc1ccc(CC(=O)N2CCC3(CC2)CN([C@@H]2CCc4cc(-n5nccn5)ccc42)C3)nc1 72317083 NOLZCWDIRAGCGH-XMMPIXPASA-N 458.566 2.825 0 1 JFAF C[C@@H](NC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1)[C@H](O)c1ccccc1 82196937 JZFMOJSVONNBAT-UFOFSCLASA-N 488.588 2.947 0 1 JFAF COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@@H](C)CO)N(C(=O)c3c(-c4ccccc4)noc3C)C2)c1 82213765 AAZIJCRYBOFNPF-PDIWNELESA-N 493.560 2.956 0 1 JFAF CCOc1cc(CN2CCN(c3ccc(C(=O)NC)cc3C)CC2)cc2c1O[C@@H](C)C(=O)N2 96274100 JSXWZGIORINZQT-KRWDZBQOSA-N 452.555 2.795 0 1 JFAF COc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2S(=O)(=O)C2=N[C@H](C)C=N2)[C@@H](CO)N3C)cc1 100134897 AVJHOOYWVUMNCW-VENCUUGQSA-N 468.579 2.695 0 1 JFAF CS(=O)(=O)c1ccc(CN2C(=O)NC3(C[C@H]4CC[C@H](C3)N4Cc3ccc(F)c(F)c3)C2=O)cc1 101902573 WVSLKXLLNUFKAW-QZTJIDSGSA-N 489.544 2.986 0 1 JFAF COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(OCC(=O)N2CCC[C@@H](C)C2)c(OC)c1 103204359 FGILMNITUPCUGA-OAHLLOKOSA-N 486.565 2.913 0 1 JFAF Cc1cc(Nc2ncc(F)c(N[C@@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc1N1CCN(C)CC1 113642260 KSOVGRCOLZZTPF-ALGWMNEGSA-N 451.550 2.507 0 1 JFAF COc1ccc(COc2nc(N3C[C@@H]4C[C@H]4C3)ncc2C(=O)NCc2ncccn2)cc1Cl 144837146 ZNPNIDSHHUSEAF-HOTGVXAUSA-N 466.929 2.894 0 1 JFAF CO[C@@H](C)[C@@H](NC(=O)[C@@H](CC(C)C)[C@@H](CCC(F)(F)F)N(O)C=O)C(=O)Nc1nccs1 299858108 QLGNVCMFFQTWAL-BYNSBNAKSA-N 482.525 2.822 0 1 JFAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)[C@H](C)CC)N(C(=O)CCNC(=O)OCc2ccccc2)C1 299883640 RRNIRMQDFVKXGL-JMJGKCIBSA-N 491.629 2.612 0 1 JFAF CC[C@H](C)[C@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@H](CC(C)C)C(=O)NCCN1CCOCC1 299883671 RSXMPOVAARFWHL-ZEYPLWLESA-N 472.630 2.667 0 1 JFAF CN(C)S(=O)(=O)c1cccc2nc(Cn3nnc(-c4ccc(C(F)(F)F)cc4)n3)[nH]c12 587114177 PKMVJEIKOLQGIY-UHFFFAOYSA-N 451.434 2.534 0 1 JFAF CN(C)S(=O)(=O)n1nc(C(F)(F)F)cc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587554055 GPXVQVRJKDFIQY-APWZRJJASA-N 483.424 2.965 0 1 JFAF CS(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)OC[C@H](Cc1ccccc1)NC(=O)c1ccccc1 653803648 KYTCXORJMTYQIH-ZEQRLZLVSA-N 480.586 2.731 0 1 JFAF CN(C(=O)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)[C@H]1CS(=O)(=O)C[C@@H]1O 1772588330 DRWZFNGGKFBHOU-ROUUACIJSA-N 481.452 2.671 0 1 JFAF O=C(NCc1cn[nH]c1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F 1772638440 SVTCQZQJVRGTTA-HKUYNNGSSA-N 452.486 2.980 0 1 JFAF COCCNC(=O)[C@@H](c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCO2 4354032 WZXHULVBRKNQGA-HSZRJFAPSA-N 493.545 2.759 0 3 JFAF O=C(NC[C@@H]1COc2ccccc2O1)[C@@H]1CCCN(S(=O)(=O)c2cccc3cccnc23)C1 6578151 XSVSSUPFXSCSCM-RTBURBONSA-N 467.547 2.592 0 3 JFAF Nc1ncnc2c1ccn2[C@H]1CN(Cc2ccc3c(c2)OCO3)C[C@@H](COC(=O)c2ccccc2)O1 61895988 QIMFXAQMPHZUSE-WMZHIEFXSA-N 487.516 2.999 0 3 JFAF O=C(O)CCCN1C(=O)[C@H]2[C@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5ccccc5)[C@H]34)[C@@H]2C1=O 12080407 RWVOQWRAWNRIMW-RNMPKDNFSA-N 470.572 2.775 0 1 JFAF CN1CCN(CCCNC(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@H]2c2cn(C)c3ccccc23)CC1 20154144 REONWTCYZMERHN-FTJBHMTQSA-N 473.621 2.843 0 1 JFAF COc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1 22592430 OJVGUWIINGTLTR-QFIPXVFZSA-N 461.584 2.864 0 1 JFAF CCN(C)c1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c(=O)c1=O 25999038 GGRFOSOSNAVBNN-HNNXBMFYSA-N 491.331 2.801 0 1 JFAF C[C@@H]1C[C@H]2[C@@H]3CCC4=Cc5c(cnn5-c5ccncc5)C[C@@]4(C)[C@@H]3[C@@H](O)C[C@@]2(C)[C@@]1(O)C(=O)CO 27626918 QLVFVCHGFSLOFQ-RTGIIXPJSA-N 477.605 2.959 0 1 JFAF CC1(C)CN=C2C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4COc4ccccn4)ccc3N2C1 35952390 IHEFRQSNOSPZER-INIZCTEOSA-N 454.552 2.755 0 1 JFAF 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JFAF COc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)OCc2ccccc2)cc1 103270682 HUZDUGBDPABGAL-DEOSSOPVSA-N 475.545 2.965 0 1 JFAF Cc1ncc(Cn2nnc(COC(=O)c3ccccc3Cl)c2I)c(N)n1 143700680 OQCWALFULPJARV-UHFFFAOYSA-N 484.685 2.622 0 1 JFAF CC(=O)c1nc(CC(=O)N2[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@@]3(CO)C[C@@H]23)n2ccccc12 143950327 WWVNQVDXQRDQAT-CEYNDMKZSA-N 498.942 2.540 0 1 JFAF COc1cccc(S(=O)(=O)Nc2ccc3c(c2)C[C@H](N2CCC(NC(=O)C4CC4)CC2)C3)c1 230567446 LHTVMGXTDAWJKU-JOCHJYFZSA-N 469.607 2.954 0 1 JFAF COc1cc(O)c(S(=O)(=O)N2c3ccccc3CC[C@H]2C)cc1NC(=O)[C@@H]1[C@H](C)[C@H]1C(=O)O 254085981 BOUYGLCEMXONNM-VMNLXKDOSA-N 474.535 2.836 0 1 JFAF O=C(c1nn2c(C(F)(F)F)cc(C3CC3)cc2c1Cl)N1CCN(C(=O)[C@H]2C[C@H](O)C2)CC1 299845923 LWMNTGZYQSNKPE-HDJSIYSDSA-N 470.879 2.939 0 1 JFAF CN(C)S(=O)(=O)c1cccc2nc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)[nH]c12 586969163 HCGUPKMUNMYOQQ-UHFFFAOYSA-N 459.509 2.884 0 1 JFAF N[C@@H](Cc1cccc(C(F)(F)F)c1)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 587114023 YPUHIQVNTGPYGX-SFHVURJKSA-N 461.488 2.574 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Nc1ccccc1N1CCN(C[C@H](O)COCCOc2ccc(Br)cc2)CC1 103254570 DRORVLICJOXIPF-SFHVURJKSA-N 450.377 2.610 0 1 JFAF CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4C[C@@H]5C[C@H]4CN5)cn3)nc2n1C1CCCC1 118589686 LCQFIXPBRDGHGG-HKUYNNGSSA-N 474.569 2.573 0 1 JFAF CS(=O)(=O)NC(=O)c1nc2ccccc2n(C2CCN(C3CCCCCCC3)CC2)c1=O 143897504 ANEYZXXHEFXWQA-UHFFFAOYSA-N 460.600 2.836 0 1 JFAF C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3cccc(C(=O)NCCF)c3)nc2n1 169044237 HEAPVQXBJLXZNH-ROUUACIJSA-N 494.571 2.841 0 1 JFAF CNC(=O)N1CCc2cc(-c3nc(-c4ccc(S(=O)(=O)N(C)C5CC5)cc4)cnc3N)ccc21 202070771 AZLDQJBKTXXMNH-UHFFFAOYSA-N 478.578 2.878 0 1 JFAF CC1(C)C[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(CO)(CO)[C@@H]5CC[C@]43C)[C@H]2O)C[C@@H]1O 207763406 NZTRQGTTZYQCOS-KPOIDJFSSA-N 492.697 2.780 0 1 JFAF COc1ccc([C@H](NC(=O)c2ccc3cnc(N[C@@H](C)CO)cc3n2)c2cnn(C)c2)cc1F 215505487 WRSGIHWQWREBIP-PSLXWICFSA-N 464.501 2.823 0 1 JFAF CN(C)c1cccc2c(S(=O)(=O)NCc3nc4ccc(S(C)(=O)=O)cc4[nH]3)cccc12 586941597 CJBQKSUTTYGHDK-UHFFFAOYSA-N 458.565 2.664 0 1 JFAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1ccccc1S(=O)(=O)N1CCOCC1 587869458 IPBGYHMGICRRIL-UHFFFAOYSA-N 468.457 2.983 0 1 JFAF CN1C[C@@H](NC(=O)NC2CCCC2)CCC[C@H](C(=O)NCc2cc(F)cc(F)c2)CC1=O 2356299108 XDKBYPHNVPYZIM-JXFKEZNVSA-N 450.530 2.840 0 1 JFAF CC1=CCC[C@@H]2[C@]1(C)[C@H](OC(=O)c1cccnc1)[C@H](O)[C@](C)(O)[C@@]2(C)[C@@H]1CC2=C(O1)C(=O)OC2 2356481897 ADBRHQRSKHISPR-XOMJCFJISA-N 469.534 2.701 0 1 JFAF CCNC[C@](O)(CCCCCCC[C@@H]1C=CN2[C@H](C1)[C@@H](N1CC=NC1)C[C@@H](O)[C@H]2C)CC(=O)O 2356868207 WZKRQLJCCGONMC-HEMOTKOVSA-N 478.678 2.602 0 1 JFAF c1cn(-c2ccc(Oc3nnnn3[C@@H]3CO[C@@H]4[C@H](NCC5CCCCC5)CO[C@@H]43)cc2)cn1 2356868608 XDSAZNGAPKCLGD-GXRSIYKFSA-N 451.531 2.528 0 1 JFAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2OC)[C@H]1C(=O)NCCN1CCOCC1 770481 JNCONLYJIJSKNJ-UPVQGACJSA-N 453.539 2.634 0 1 JFAF COc1cc([C@@H](c2cc(OC)c3c(c2)OCO3)[C@@H]2COC(=O)[C@@H]2COC(C)=O)cc(OC)c1O 15044305 KERKFCAENSLKLT-ZOCZFRKYSA-N 474.462 2.631 0 1 JFAF COCCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(OC)cc2OC)C1=O 16043252 XLIXPWCTRMHEGL-PXDATVDWSA-N 463.534 2.907 0 1 JFAF biogenic CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CC1)C[C@H](O)c1ccccc1O2 38157281 PUVBQTVEVHFOGU-PKTZIBPZSA-N 490.604 2.810 0 1 JFAF O=C([C@@H]1CCCN1C(=O)CCCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)N1CCCC1 40861032 PHYVMRFCTLZIHY-QHCPKHFHSA-N 488.588 2.876 0 1 JFAF in-vitro CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NCC(N)=O 87666876 YVDVDTCHSKTCEN-FPOVZHCZSA-N 499.555 2.966 0 1 JFAF O=C(Nc1nccs1)[C@H](CC1CCCCC1)N1CCN(S(=O)(=O)c2ccco2)CC1=O 95604389 OQAZAMYMPJOLLO-INIZCTEOSA-N 466.585 2.547 0 1 JFAF CCC(=O)N(C)C[C@H]1Oc2ncc(-c3cccc(OC)c3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95702751 DYYSHBLUXGZQFY-PNLZDCPESA-N 455.555 2.846 0 1 JFAF C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)C3CC3)c2O[C@H]1CN(C)Cc1ccncc1 95835355 CIQLLJCJRZBCNS-IXFSTUDKSA-N 466.582 2.782 0 1 JFAF COc1cccc(CNC(=O)[C@@H]2N[C@@H]3c4ccc(/C=C/c5ccccc5)c(=O)n4C[C@@H]3[C@H]2CO)c1 95880647 HTVAWTTYPCWQRH-SNSCYTGQSA-N 471.557 2.595 0 1 JFAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCC3CCCCC3)O[C@H]1CO2 95892321 BKCWCNYQTBLYDV-WPYKKVEZSA-N 487.597 2.739 0 1 JFAF CC1(C)OC[C@@]2([C@H](O)CC(=O)O)[C@@H]1CC(=O)[C@@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@]321 100783056 SZSLZBYOLTYIOE-LJMLTYHOSA-N 488.533 2.658 0 1 JFAF endogenous,in-man C[C@@]1(c2cc(Br)cc(NC(=O)c3ncc(Br)cn3)c2)COCC(N)=N1 113657512 OZAUFAJWFVOUMG-INIZCTEOSA-N 469.137 2.857 0 1 JFAF CC1=CC(=O)N(Nc2nc(-c3cccs3)nc3sc(C(=O)NCCN(C)C)c(C)c23)C1=O 203995104 QJDYQABUSRPWKN-UHFFFAOYSA-N 470.580 2.662 0 1 JFAF COC(=O)[C@@]1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC[C@H](CC(=O)OCCN(C)C)[C@H](C)[C@H]3C(=O)C[C@H]21 238735211 PGXVHINAGNBIAC-BHVOIINCSA-N 451.604 2.689 0 1 JFAF C[C@]1(C(=O)O)[C@H]2CC[C@@H](O2)[C@]1(C)C(=O)NCCN[C@H](c1ccccc1)[C@@H](O)c1ccccc1 299849230 AOHVVOPLFQPFIF-CLWQFLFTSA-N 452.551 2.826 0 1 JFAF CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cncc(Cl)c2[nH]1 586934464 CCYJUDDVKBLEPM-CYBMUJFWSA-N 463.368 2.719 0 1 JFAF Nc1ncc(-c2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)c(O)n1 587253314 GYCOXOGFQAORGT-UHFFFAOYSA-N 450.402 3.127 0 1 JFAF O=C(O)Cc1c(CC(=O)O)c(O)n(Cc2nc3ccccc3n2Cc2cccc(F)c2)c1O 587945215 KQPCZKTWGVVDPN-UHFFFAOYSA-N 453.426 2.739 0 1 JFAF Cc1ccc(S(=O)(=O)N(C)C2(C(=O)NC3[C@H]4CC5C[C@H]3CC(C(=O)O)(C5)C4)CC2)cc1F 653781493 AFVVZSOHFRSNTE-IRMGSCQOSA-N 464.559 2.683 0 1 JFAF CNC(=O)Nc1ccc2c(c1)CC[C@]21OC(=O)N(CC(=O)N2Cc3ccccc3CC[C@H]2C)C1=O 1857571079 VDINOEOOUILKFN-DXPJPUQTSA-N 476.533 2.922 0 1 JFAF COCC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3ccc(OC)c(OC)c3)[C@H](O)[C@H]2[C@H]1C 2356310683 CQDKDTUUTFVPEQ-FYVWKUPTSA-N 490.641 2.911 0 1 JFAF c1cc(CN2CCCC2)cc(-c2nnnn2[C@@H]2CO[C@@H]3[C@@H](NCC4CCCCC4)CO[C@H]32)c1 2356812204 BINNOGZXQCBITG-KEZOAJOQSA-N 452.603 2.813 0 1 JFAF COc1ccccc1-c1ccnc(N[C@@H]2CO[C@H]3[C@H]2OC[C@H]3NC(=O)Cc2cccs2)n1 2356861550 UKGWQSSHSKMUAH-YHBROIRLSA-N 452.536 2.519 0 1 JFAF COc1ccc(-c2nnn(CC(=O)N(C3CCCC3)[C@H](C)C(=O)NC3CCCC3)n2)cc1OC 885924 LTUBSFDORHBQDN-MRXNPFEDSA-N 470.574 2.576 0 3 JFAF COc1cc(O)c2c(c1C)C(=O)O[C@H](CO)C/C(S)=N/[C@H](c1nc(C)no1)CSC2 3948736 DELYZRLCRAHIHW-AAEUAGOBSA-N 453.542 2.625 0 1 JFAF CC[C@H](COC)Nc1nc(NCC(C)(C)CNC(=O)COC)nc2cc(OC)c(OC)cc12 82119496 YQJUERMPJAWVCY-OAHLLOKOSA-N 463.579 2.685 0 1 JFAF O=C1CN(S(=O)(=O)c2cccc(F)c2)C[C@@H]2[C@H](c3ccc(-c4ccccc4)cc3)[C@@H](CO)N12 95866059 OPZJBIWUKPAMNG-OYRHQHFDSA-N 466.534 2.853 0 1 JFAF O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@@H]2[C@@H](CO)O1)NC1CCCC1 95867010 QEQQWISGTUXKAY-AYEZKCMBSA-N 451.523 2.777 0 1 JFAF CC(C)(C(=O)N[C@H]1[C@H]2CCC[C@H]1C[C@@H](C(N)=O)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 100065719 SXGLAMMLCWTPKO-OGNFBWPZSA-N 481.563 2.797 0 1 JFAF CNc1c(Nc2cc(Cl)ccc2OCC(=O)N2CCN(Cc3ccccc3)C[C@H]2C)c(=O)c1=O 101088113 UJIWUWSJLOPHBI-MRXNPFEDSA-N 482.968 2.833 0 1 JFAF O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@@](O)(c3ccns3)CC2)C1 101588064 JMCPFPUEADQUPB-UEDWGHLCSA-N 482.528 2.523 0 1 JFAF CN(CCOc1ccc2c(c1)[C@H](Cc1ccccc1)[C@H](N)CC2)S(=O)(=O)c1cn(C)cn1 142196043 WLJRRSKTKCRMJX-XZOQPEGZSA-N 454.596 2.719 0 1 JFAF CC[C@@H](NC(=O)c1cc(C(=O)NCc2ccc(F)cc2F)c2n1CCOC2)c1cnccn1 143917190 OGVMLYAVUMORGF-GOSISDBHSA-N 455.465 2.898 0 1 JFAF COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NC(=O)Cc2ccccc2)C(C)C)ccc1OC 145026071 GPRLSDRLVIKSPY-BJKOFHAPSA-N 497.636 2.908 0 1 JFAF CCCn1c(=O)c2[nH]c(-c3cnn(C[C@H]4CC(=O)N(c5cccc(C)c5)C4)c3)nc2n(CCC)c1=O 148882024 GBFQKZPQCBEBJG-GOSISDBHSA-N 489.580 2.931 0 1 JFAF C[C@@]1(C(=O)Nc2nnc(CCCCc3nnc(NC(=O)[C@@]4(C)CCCO4)s3)s2)CCCO1 169697879 SLQOEFXSJROPDM-BGYRXZFFSA-N 480.616 2.970 0 1 JFAF COC(=O)c1cc2c([nH]c1=O)C[C@]13CCN(Cc4ccccc4)[C@H](Cc4ccc(OC)cc41)[C@]3(O)C2 218960597 HBZARAPARNDODL-MOZWKJSSSA-N 486.568 2.768 0 1 JFAF C[C@H](Nc1cccc(F)c1F)c1cc(C(=O)N(C)C)cn2c(=O)cc(N3CCOCC3)nc12 299826574 HCJKMKYHJIFLSL-AWEZNQCLSA-N 457.481 2.684 0 1 JFAF COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)Cc3ccccc3OC)C2)c1 299886023 WLOGIXIKOLHGAZ-ICDZXHCJSA-N 498.620 2.956 0 1 JFAF NC(=O)[C@@H]1CN(c2nc(N3[C@H]4CC[C@H]3COC4)c3c(-c4ccccc4Cl)csc3n2)CCN1 653758410 YEYBLTBFYKGJRD-DEYYWGMASA-N 485.013 2.643 0 1 JFAF CC(C)(C)OC(=O)N1CCN(C[C@@]2(C)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)CC1 962975701 YGKXHCWIPANTCS-QVKFZJNVSA-N 459.921 2.985 0 1 JFAF C[C@H]1C[C@]2(O)C(=O)[C@@]3(C)[C@H](OC(=O)c4ccccc4)[C@@H]4[C@H](CC[C@@]3(C)[C@H](O)[C@H]2[C@H]1O)C4(C)C 1857761637 NXMSLHHXXSKLCO-CASMLEBLSA-N 456.579 2.982 0 1 JFAF CSc1ncc2c(n1)CCc1cnc(NC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)nc1-2 1857773655 JKBOCVVDXAUQSD-UHFFFAOYSA-N 457.560 2.839 0 1 JFAF COc1ccc([C@@H]2Oc3c(C[C@@H](O)C(C)(C)O)c4c(c(O)c3C(=O)[C@@H]2O)C=CC(C)(C)O4)cc1 2356673507 KIJXYCYHEKBESP-WTNAPCKOSA-N 470.518 2.937 0 1 JFAF C[C@H](C(=O)NCCN1CCCC1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3ccncc3)[C@H](C)[C@H]2[C@H]1O 2356816676 DDTIEBNSIWXFQQ-VGSBPQHJSA-N 470.658 2.851 0 1 JFAF Cc1cccc(NC(=O)[C@H](NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c2ccccc2)n1 4034928 YEBLOOMLLXVGIC-JOCHJYFZSA-N 450.520 2.933 0 3 JFAF CCN1C(=O)C[C@@]2(C1=O)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1ccc(F)cc12 3802074 HRQKFVVFSFLORV-OAQYLSRUSA-N 477.261 2.927 0 1 JFAF CCOP(=O)(CC(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)N[C@@H](CO)[C@@H](C)CC)OCC 4500103 UERUXVBMIPSSTB-QESAQDPVSA-N 498.557 2.962 0 1 JFAF C[C@H](Cc1cccc(CC(=O)NC2Cc3ccccc3C2)c1)NC[C@H](O)c1ccc(O)c(CO)c1 6718000 FNEGAPIEQCNGCS-GDJIYFAZSA-N 474.601 2.965 0 1 JFAF Cn1c2cccc(C(N)=O)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21 13559665 RDMBCGVGRBUTKT-UHFFFAOYSA-N 450.493 2.863 0 1 JFAF COc1cc2c(c(OC)c1OC)[C@H](c1ccc3c(c1)OCO3)[C@]1(OC(C)=O)C(=O)OC[C@H]1C2 14435321 SEMJADKBFZYYKQ-VNOPPTIDSA-N 456.447 2.604 0 1 JFAF biogenic CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)NC(=O)C1=O)C2 27319553 PGAUQYJGPBUCRZ-ZTEVPRNISA-N 499.633 2.570 0 1 JFAF COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)C1(C(N)=O)CN(C)C1 34800035 SGSZBDPHZWMJPU-UHFFFAOYSA-N 458.925 2.776 0 1 JFAF CN1CCN(CCCNc2nccc(-c3c(-c4ccc(F)cc4)nn4cc(C(N)=O)ccc34)n2)CC1 35953072 CMQTUFCESWSGOG-UHFFFAOYSA-N 488.571 2.746 0 1 JFAF CCC(=O)Nc1ccc(N2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 72107766 JGNJEIAGTDNXTI-XMMPIXPASA-N 470.524 2.615 0 1 JFAF COc1cc2nc(N3CCN(C(=O)c4cc(F)ccc4C)CC3)nc(NC[C@@H](C)O)c2cc1OC 82118317 RROKQUOIDREMPJ-MRXNPFEDSA-N 483.544 2.850 0 1 JFAF COc1cc2nc(NCCCn3ccnc3)nc(NCCCN3CCCC3=O)c2cc1OC 82131701 KQBVYWMLLQQUDG-UHFFFAOYSA-N 453.547 2.770 0 1 JFAF CC1(C)C[C@H](NCCCN2CCCC2=O)c2cc(C(=O)NCCCN3CCCC3=O)ccc2O1 82174378 BADZDVXHMYJUCT-NRFANRHFSA-N 470.614 2.633 0 1 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@H]1CN(C)C(=O)Cc1ccncc1 95699642 MBBPPKHTPMYNJO-IECBHUPTSA-N 478.593 2.965 0 1 JFAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(C)=O)CC31CN(C(=O)Nc2ccc(F)cc2)C1 95865813 ZOHAUVRWIYIIJQ-FQEVSTJZSA-N 452.486 2.997 0 1 JFAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(CC1CC1)CC31CN(S(=O)(=O)c2cccs2)C1 95868904 MWRUPYRYPZPXJS-FQEVSTJZSA-N 487.647 2.950 0 1 JFAF O=C(NCc1cccc(F)c1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@@H]1N2CC1CC1 95879843 JHWLPXOYOCHPPI-BPHNFWMXSA-N 488.563 2.739 0 1 JFAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccc3c(c2)OCO3)O1)Nc1ccccc1 95884865 PVDCPHLDQGDDDC-CTVDGRRTSA-N 454.523 2.553 0 1 JFAF Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)N(C)C)O[C@@H]1CO2 95889092 QZWMFIRVEHHZHX-YVWKXTFCSA-N 485.541 2.794 0 1 JFAF NC(=O)C12CC3C[C@@H](C1)C(OC(=O)N1CC[C@@H](Nc4nccc(C(F)(F)F)n4)C1)[C@@H](C3)C2 101371201 DVTGTHNYDDOEIF-UXEHXKBYSA-N 453.465 2.798 0 1 JFAF NC1=N[C@@](c2cc(NC(=O)c3ncc(Br)cc3N)ccc2F)(C(F)F)COC1 113657214 DZICWSPROOMALF-KRWDZBQOSA-N 458.238 2.666 0 1 JFAF C[C@H]1CN(CC2(C)COC2)[C@H](C)CN1C(=O)N1Cc2c(NC(=O)c3ccccn3)n[nH]c2C1(C)C 114184627 XCLQXTWPXGOKDJ-SJORKVTESA-N 481.601 2.659 0 1 JFAF CC(C)(C)OC(=O)NC1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CC1 140413549 BVZNGUJECYDMKY-UHFFFAOYSA-N 485.560 2.987 0 1 JFAF COc1ccc(C(=O)C2CCN([C@@H]3CCN(Cc4nc5ccsc5c(=O)[nH]4)C3=O)CC2)cc1 142607659 BPXQHNKTRNOWCL-LJQANCHMSA-N 466.563 2.689 0 1 JFAF C[C@@H](Nc1nc(Nc2ccc([S@@](=N)(=O)CCO)cc2)ncc1Br)C(C)(C)O 149013256 WFNUAOKMXUQUHV-LUGWNYHVSA-N 458.382 2.952 0 1 JFAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(Nc4cccc(OC(F)(F)F)c4)nc23)N1 205041930 WDZSYFANJIAYEV-MLPAPPSSSA-N 460.376 2.521 0 1 JFAF CN1CCN(c2ccc(Nc3nccc(-c4cc5c(o4)CCN(S(C)(=O)=O)C5)n3)cc2)CC1 205921509 LODYGYIZTLGHEL-UHFFFAOYSA-N 468.583 2.550 0 1 JFAF Cc1cc([C@H](CN2CCC2)N2CCN(c3ncnc(N)c3-c3cn[nH]c3)CC2)ccc1Cl 219308630 JIKUATYMHWIKIR-FQEVSTJZSA-N 452.994 2.980 0 1 JFAF CCN(CC)C(=O)COc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COc3ccccc3O2)nc1=O 220184678 VIEONFOSVXDHAU-FQEVSTJZSA-N 491.544 2.932 0 1 JFAF COC(=O)c1cc(Cn2cc(C(=O)O)c(=O)c3cc(I)ccc32)ccc1O 299835368 DSJSVPFPQYYZLX-UHFFFAOYSA-N 479.226 2.845 0 1 JFAF Cc1c(NS(=O)(=O)c2ccc3nc(C4=COCC4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C 586913549 PXEZUZGCGKWRFS-UHFFFAOYSA-N 451.508 2.923 0 1 JFAF O=S(=O)(c1ccc2nc(-c3cnn4cccc(Br)c34)[nH]c2c1)N1CCOCC1 587006952 SOBRECAMYPGHRF-UHFFFAOYSA-N 462.329 2.661 0 1 JFAF 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113566020 JZBRROOMXUTJLB-UHFFFAOYSA-N 481.528 2.535 0 1 JFAF COc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)CCN2CCOCC2)cc1Cl 143960577 YNNKKCCWMQZSKY-SFHVURJKSA-N 490.004 2.617 0 1 JFAF Cc1ncc(NC(=O)c2cccc(S(C)(=O)=O)c2)cc1-c1ccnc(N2CCOCC2)c1 220718667 BOFJGENBYWHBQW-UHFFFAOYSA-N 452.536 2.944 0 1 JFAF C[C@@H]1C[C@@H]2[C@@H]3CCC4=Cc5c(cnn5-c5ccncc5)C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]2(C)[C@@]1(O)C(=O)CO 299810294 QLVFVCHGFSLOFQ-UHQUBFLQSA-N 477.605 2.959 0 1 JFAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(S(=O)(=O)NCCCO)cc1 587607142 KUWPJCUCBGTBKP-NFBKMPQASA-N 455.488 2.756 0 1 JFAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCCC(F)(F)C3)n2)cc1OC(F)F 653680475 XINBLAYLIMOMNG-STQMWFEESA-N 454.428 2.935 0 1 JFAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3C[C@@H]4[C@H](C3)C4(Cl)Cl)n2)cc1OC(F)F 653754867 CODOOMHJQTTXAQ-ZDEQEGDKSA-N 485.322 2.940 0 1 JFAF CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@]1(C)C1CCSCC1 961947313 CUPCTUGRXBTGSR-DPZBCOQUSA-N 495.645 2.737 0 1 JFAF CC(=O)N[C@H](c1nnc(C[C@@H]2SC(=O)NC2=O)o1)c1nc2ccc(-c3ccc(F)nc3)cc2o1 1772580775 CQSRTSAQLLUAAH-YOEHRIQHSA-N 482.453 2.532 0 1 JFAF O=C(C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@@H]2[C@H](CO)O1)NC1CCCC1 61922800 LRZRSLNOFHOUJI-XHYJFUKLSA-N 486.590 2.931 0 3 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)Cc1ccc(C(F)(F)F)cc1 61946249 DMKVVNQLOZTLAB-HMFYCAOWSA-N 497.562 2.953 0 3 JFAF CN1CCN(c2nc(NCCCc3ccccc3)nc(N3CCc4cc(O)ccc4C3)n2)CC1 13492550 SSHYTECLYJIPLP-UHFFFAOYSA-N 459.598 2.936 0 1 JFAF COCCN(CCOC)c1nc(C)nc2c1nnn2-c1ccc(N(C)C)cc1C(F)(F)F 13794965 ZWLXSGHCAVKDLL-UHFFFAOYSA-N 453.469 2.703 0 1 JFAF CCCCCC[C@H](C)C(=O)C1=C2C(C(=O)OC)=C3C=C(C)N(CCO)C=C3C(=O)[C@@]2(C)OC1=O 14696154 DUAOHJBNXYSKOY-HAWMADMCSA-N 471.550 2.922 0 1 JFAF biogenic CN(C)c1ccc([C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)C[C@@H]2N)cc1 27413185 IVLRZGQOMWJGOW-XLIONFOSSA-N 451.502 2.566 0 1 JFAF CCCCCCC(=O)O[C@@H]1[C@H]2CC[C@H]3[C@]1(C[C@H](O)[C@@]1(O)[C@@H](C[C@@H](O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O 27896059 JXCDGKDLNGJEOP-IESBBBKPSA-N 482.658 2.690 0 1 JFAF COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCCN1C(=O)c2ccccc2C1=O 28019082 JCYZLTRHOBCBBR-UHFFFAOYSA-N 477.521 2.704 0 1 JFAF CC1(C)CCN(S(=O)(=O)CCCN2CCC(CNC(=O)c3cccc4c3OCCO4)CC2)CC1 28131751 CMJFOJMZVJTMOL-UHFFFAOYSA-N 493.670 2.742 0 1 JFAF CN1CCN=C1c1ccc(C(=O)N[C@@H](CC(=O)Nc2ccc(Cl)cn2)C(=O)N2CCCCC2)cc1 28381933 RSBONBKIMIAWMX-FQEVSTJZSA-N 496.999 2.567 0 1 JFAF O=C(COc1ccc(OCCNC[C@@H](O)COc2ccccc2)cc1)NCCOc1ccccc1 29474034 CXBYCGFEGIBFMK-JOCHJYFZSA-N 480.561 2.669 0 1 JFAF C=CCN(CC=C)S(=O)(=O)c1ccc(-n2nc(C(N)=O)c3c2-c2cc(N)ccc2CC3)cc1 34394486 JLSLAKSFHMDTHR-UHFFFAOYSA-N 463.563 2.682 0 1 JFAF C[C@H](O)CS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(c2ccccn2)CC1 40861929 RBRLRTCNNWYHOC-HNNXBMFYSA-N 486.421 2.863 0 1 JFAF COc1ccc2ncc(F)c(CCN3C[C@@H](O)[C@H](CNCc4ccc5oc(=O)ccc5c4)C3)c2n1 45190964 PHXIZJBFDRGEDE-XMSQKQJNSA-N 478.524 2.509 0 1 JFAF CN1CCN(c2nc(NCCCNc3ccnc4cc(Cl)ccc34)nc(N3CCOCC3)n2)CC1 45375340 UBNXBLFAYJWPRA-UHFFFAOYSA-N 498.035 2.576 0 1 JFAF CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)N2CCCCC2)CC[C@@H](N[C@H]2CCOC[C@H]2F)C1 66097586 VQCBZHLQHXTKMC-RQVKXMLXSA-N 464.626 2.789 0 1 JFAF CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccc(C)cc2)n1)C(=O)OCCc1ccccn1 82071227 HQQGPQPKJZUVLI-NRFANRHFSA-N 482.562 2.756 0 1 JFAF COc1cc(Cl)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)NCCO)cc1OC 82197537 HEQZZHDNWVDWIN-WIYYLYMNSA-N 490.984 2.698 0 1 JFAF CC(=O)N1[C@H](C(=O)NCc2ccccc2Cl)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]21 95880121 AGHDJXZCBZTREY-MHOPESGUSA-N 491.975 2.995 0 1 JFAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(CCC(F)(F)F)[C@@H](C(=O)NCCc2ccncc2)[C@@H]1CO 95880536 YFGLOJSXDDPXCF-GYUYFABDSA-N 490.526 2.551 0 1 JFAF CC(=O)O[C@]12C=C(C)[C@@H]([C@@H](C)C1)[C@H]1C(=O)N(OCCCN3CCN(c4ccccc4F)CC3)C(=O)[C@@H]12 101177811 LUTVROQGKPPUEP-CWDIBNIISA-N 499.583 2.788 0 1 JFAF CC(C)(O)[C@@H]1CC(=O)[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]423)[C@@]1(C)[C@H](O)CC(=O)O 104366114 OZOFRBKHLATMMU-DDQBYUNZSA-N 490.549 2.640 0 1 JFAF in-man COCCOc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)CO[C@@](C)(C(F)(F)F)C(N)=N3)c2)cn1 113655818 UGWMYSHLUPGEQV-VQTJNVASSA-N 485.438 2.817 0 1 JFAF Cc1cccc2cc(Cn3nc(C#C[C@@H](C)O)c4c(N)ncnc43)n(-c3ccccc3F)c(=O)c12 142837525 HOFBMBGHDGRXNA-MRXNPFEDSA-N 468.492 2.941 0 1 JFAF CC1(C)OC[C@@]2([C@H](O)CC(=O)O)[C@@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321 238741658 SZSLZBYOLTYIOE-MTSFYJTGSA-N 488.533 2.658 0 1 JFAF C[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1cnccn1)[C@H](O)c1ccccc1 299881966 OYRZAIJVIRCHNP-ZKZIVCHGSA-N 460.534 2.515 0 1 JFAF O=C(NC[C@H]1CCCO1)[C@@H]1C[C@@H](O)CN1c1nc(-c2cccc(Br)c2)cs1 299886289 WYDYKMZREADBMY-INMHGKMJSA-N 452.374 2.807 0 1 JFAF CCOC(=O)[C@@H]1N(C)S(=O)(=O)c2ccccc2[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587846179 UFUCUDDPRZIRFT-DRAMBROLSA-N 497.386 2.932 0 1 JFAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ncc(C(F)(F)F)cn2)C[C@@H]1c1ccc(F)cc1 1772592955 NDMYCWRNUYFBOK-GOSISDBHSA-N 486.491 2.849 0 1 JFAF O=C(NC[C@H]1C[C@H]2CCN1C[C@H]2CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)Nc1ccccc1 2356286291 HMQDCECLCNFOLW-WKKMNAASSA-N 461.610 2.800 0 1 JFAF CC(C)CCCCCCCCCCCCCOC[C@H](O)CO[C@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O 2356411011 WNSDEWQMHTVIDX-YNFNDHOQSA-N 492.650 2.610 0 1 JFAF CC[C@@H]1CCC[C@H](C)CC[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](NC(C)=O)[C@H]2O)[C@H](CC)CCCNC1=O 2356497009 WEVZGKSDDNCUFL-PMBDLJBESA-N 484.678 2.892 0 1 JFAF CN1C[C@@H](NC(=O)Nc2cccnc2)CCC[C@@H](C(=O)NCc2cc(F)cc(F)c2)CC1=O 2356713198 BLLIQSQHFDXKKL-UZLBHIALSA-N 459.497 2.815 0 1 JFAF CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC(C(=O)NC(C)C)CC3)c21 9615098 ANEJDGSPJMWWBI-UHFFFAOYSA-N 486.432 2.674 0 3 JFAF CCOC(=O)[C@H]1[C@H]2COc3ccc(OC)cc3[C@@H]2N2C(=O)c3ccc(F)cc3NC(=O)[C@@]12C 36387223 WDQFJKNWXMSRGC-AYFLJRIOSA-N 454.454 2.930 0 3 JFAF O=C1c2ccc(Cl)n2[C@@]2(CC(O)=NC2=O)C(=O)N1Cc1ccc(Br)cc1F 13781477 LOBYUDBWSYAVFI-QGZVFWFLSA-N 454.639 2.808 0 1 JFAF CCNC(=O)[C@@H](NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1)[C@@H](C)NCc1ccc(C)cc1C 28952351 RNGBECAFIOPBQI-VGSWGCGISA-N 492.542 2.851 0 1 JFAF COc1cccc(-c2nc3ccc(OCCCN4CCOCC4)cc3c(=O)n2CC(=O)NC(C)C)c1 66079845 SPMGOHWKGBMMPW-UHFFFAOYSA-N 494.592 2.698 0 1 JFAF Cc1ccccc1-c1nc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2CCCCNC2=O)co1 82068992 ZSKRGAKBOSBGGU-SFTDATJTSA-N 460.534 2.776 0 1 JFAF COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N(C)CC(N)=O)cs1 82073935 DCVOOQZVINZDND-UHFFFAOYSA-N 453.524 2.757 0 1 JFAF CC1(C)C(=O)[C@@]2(O)CC3=CCC[C@@]4(C)C3=C(C(=O)O[C@H]4c3ccoc3)[C@@]2(O)[C@@]2(C)OC(=O)C[C@@H]12 85662201 WUQGZJQZKDLECQ-SMAOZMDWSA-N 468.502 2.697 0 1 JFAF in-man CCN1[C@@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NCc1cccc(OC)c1 95881800 NBNQALGKJVWNKP-YQIMAOPZSA-N 463.578 2.724 0 1 JFAF COc1ccccc1CNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(C)=O)cc3C(=O)N2C)O1 95891710 CDMIQKDMUFILMN-IZIIKQMZSA-N 481.549 2.741 0 1 JFAF O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@H]2[C@@H](CO)O1)NCc1cccnc1 95900435 MRXIFVFTBXIAKP-FZIATNMDSA-N 451.523 2.521 0 1 JFAF COc1ccc(CNC(=O)c2cc(-c3nnn(C[C@H]4CC[C@H](C(=O)O)CC4)n3)cc(C)n2)cc1 100097983 WLQMOHBWWPKHGP-HDICACEKSA-N 464.526 2.873 0 1 JFAF CC(=O)N/C(=C\c1ccoc1)C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C 169343031 MHFMSUSRRITILF-WXTJLJCUSA-N 461.559 2.801 0 1 JFAF Clc1ccc(Cl)c(C2CCNCC2)c1 169686482 NXUHPMODLVTUMH-OAQYLSRUSA-N 230.138 3.460 0 1 JFAF CC1=C[C@@H](/C=C(\C)CCCC2=CCN(CC(=O)O)C2=O)[C@]2(OC(=O)[C@@](C)(O)C2=O)[C@@H]2[C@@H](C)CC[C@@H]12 205229385 TXAFFKJATWOSLM-HZTIJVCFSA-N 485.577 2.810 0 1 JFAF O=C(NCCc1ccncc1)C1CCN(C(=O)[C@H]2CCCN2C(=O)c2ccc(Cl)cc2)CC1 299858003 PMEMMCYWKIFELH-JOCHJYFZSA-N 468.985 2.937 0 1 JFAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc([C@H](O)C(C)(C)CO)[nH]c4c3)cc2)CC1 586901987 VDOOSNZGPVYJSR-QHCPKHFHSA-N 465.598 2.657 0 1 JFAF CN(C)S(=O)(=O)n1nc(C(F)(F)F)cc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587554058 GPXVQVRJKDFIQY-QFBILLFUSA-N 483.424 2.965 0 1 JFAF COC(=O)Cc1cc(OC)n(-c2ccc(N3CCN(C)CC3)c(Br)c2)c1OC 587936879 NAUCKDSVEOVULM-UHFFFAOYSA-N 452.349 2.724 0 1 JFAF COc1ccc([C@]2(COC(=O)c3ccccc3N)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)cc1OC 963487779 DGTOTENUAYBFAZ-IDISGSTGSA-N 492.528 3.000 0 1 JFAF Cc1nc2ccccc2n(CC(=O)Nc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)c1=O 1772636320 ZDCHXGUDSGTTDJ-UHFFFAOYSA-N 497.577 2.664 0 1 JFAF C[C@@H](n1nnc2cc(Cl)c(F)cc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 1911584584 HFWJEHYIQAOXBO-GIGQVBGESA-N 450.808 2.603 0 1 JFAF O=C(c1ccc(C(F)(F)F)cc1)N1CC2(C1)CN(C(=O)c1ccccc1F)C[C@H]1COCCN12 2356627762 VRHRMMPNDAMMFZ-SFHVURJKSA-N 477.458 2.896 0 1 JFAF CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3ccc(OS(C)(=O)=O)cc3[nH]2)CC1 13827423 KOWJSJLFCQAMQC-UHFFFAOYSA-N 457.556 2.684 0 1 JFAF CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)[C@](C)(c1cc(F)ccc1F)O2 14966402 KJGSLJURFWWLOL-VWLOTQADSA-N 496.518 2.926 0 1 JFAF Cc1ccccc1N1CCN(S(=O)(=O)C[C@@]23CC[C@@H](C[C@@H]2NC(=O)CC(C)(C)N)C3(C)C)CC1 28260999 YJWSYPIASIIWKG-YBXDKENTSA-N 490.714 2.885 0 1 JFAF O=c1ccc2c([C@@H](O)CNCCc3cccc(CNCCc4ccccn4)c3)ccc(O)c2[nH]1 82149292 VUIMNDBYTPAGQZ-VWLOTQADSA-N 458.562 2.827 0 1 JFAF CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1[C@@H](C)CC 82236087 AFLUEMPFWUUGKE-HARLFGEKSA-N 472.630 2.811 0 1 JFAF O=C(CNCc1cccnc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1 84462351 CERUDGRKJUYCGK-VWLOTQADSA-N 455.562 2.739 0 1 JFAF CCCNC(=O)N(C)C[C@H]1Oc2cc(-c3ccncc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C 95709180 LNJQWCKPGLHYSE-NJNPRVFISA-N 490.626 2.569 0 1 JFAF COc1ccccc1CNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccccc2)O1 95884959 KHVVARGQEBVRBN-GRSYGWAWSA-N 483.565 2.543 0 1 JFAF CCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4cc(C)on4)cc3C(=O)N2C)O1 95888261 ULPXGSJQSXNHSY-LKUPVBHCSA-N 470.526 2.532 0 1 JFAF C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc(CNC4CC4)o3)nc2n1 139010596 QUSLSSZRKYNZTD-IRXDYDNUSA-N 464.570 2.987 0 1 JFAF CN(c1ccc(C(=O)N[C@H](CO)c2ccccc2)cn1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1 149059491 CDKWFFPPBGSFBX-TZIWHRDSSA-N 457.538 2.531 0 1 JFAF COc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)c2nccn2C)cc1Cl 165224182 BDRSPEXYLARNMD-HNNXBMFYSA-N 456.934 2.676 0 1 JFAF Cc1ccc(NS(=O)(=O)CC(C)C)cc1Nc1ncnc2cnc(N3CCN(C)CC3)nc12 166155912 OZXKPXLSPAVRDZ-UHFFFAOYSA-N 470.603 2.621 0 1 JFAF CCOC(=O)[C@@]1(C)N[C@H](c2ccc(OC)c(OC)c2)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 169293918 DSWHZCCDFZIMPG-BILGYAHESA-N 480.517 2.678 0 1 JFAF O[C@H](COCCOC[C@@H](O)Cc1cn(-c2cccnc2)nn1)Cc1ccc(-c2ccccc2)cc1 169308000 LULSLGHBDBTXBO-SVBPBHIXSA-N 474.561 2.870 0 1 JFAF COc1ccc(COc2ccn(CC(=O)c3ccc(CN4CCC(O)CC4)cc3C)c(=O)c2)nc1 169711371 YEVIOSBBKNQTLE-UHFFFAOYSA-N 477.561 2.979 0 1 JFAF NC(=O)n1cc(NC(=O)N2[C@H](C(=O)NCCCCOC(F)(F)F)C[C@H]3C[C@H]32)c2ccccc21 210623722 BJAFRNZYJKXFAI-JLZZUVOBSA-N 467.448 2.996 0 1 JFAF O=C(NCc1ccc2c(c1)OCO2)[C@H]1[C@H]2C=C[C@@]3(CN(Cc4ccccc4Cl)C(=O)[C@H]13)O2 250072611 ALGVGJPCAVNZHW-HBDUWURDSA-N 452.894 2.667 0 1 JFAF CC(=O)c1nc(CC(=O)N2[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@]3(CO)C[C@@H]23)n2ccccc12 473228937 WWVNQVDXQRDQAT-OSWQYVSFSA-N 498.942 2.540 0 1 JFAF CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3nc(Cl)c[nH]c-3n2)cc1 586933545 PUSIVACFBJOCOR-UHFFFAOYSA-N 470.898 2.702 0 1 JFAF CC(C)Oc1ccc2nc(C3CCN(C(=O)NC4CCN(S(C)(=O)=O)CC4)CC3)[nH]c2c1 586955895 PDXQKTHCJISUNS-UHFFFAOYSA-N 463.604 2.663 0 1 JFAF Nc1nc(O)c2nc([C@H](CC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)[nH]c2n1 587203847 MVDCFAACHHVIAO-INIZCTEOSA-N 462.466 2.742 0 1 JFAF CCn1c2c(c(O)nc1=O)[C@@H](c1ccc(C)cc1)C1=C(CN(CCc3ccc(O)cc3)C1=O)N2 1772606847 VLSYQVCLFAZVNI-FQEVSTJZSA-N 458.518 2.879 0 1 JFAF CC(=O)N[C@H]1CC[C@@H](Nc2ncnc3c2ncn3[C@H]2C[C@@H](NC(=O)c3cccc(C)n3)C2)CC1 1772614147 HHZHUPXWPPYGEU-QGFMHUBQSA-N 462.558 2.522 0 1 JFAF COc1ccc([C@H]2[C@H](NC(=O)c3ccco3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O 1857771130 GQFJLNXCFSVBAQ-SFTDATJTSA-N 468.462 2.906 0 1 JFAF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@]2(O)[C@]3(O)C(=O)[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356610306 XVBWIRYDRDXAIY-VDPGTDNBSA-N 478.670 2.985 0 1 JFAF CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(OC)cc1)N[C@]21CCCN(CC2CCCCC2)C1=O 61921203 WEKSKUNHEKDARL-PIXQIBFHSA-N 453.583 2.902 0 3 JFAF CC(=O)NCCC[C@H](O[P@](=O)(O)CCCCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O 26254913 PQTASOOMOSLPST-PMACEKPBSA-N 468.487 2.572 0 1 JFAF CCNC(=O)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1 27094115 WJDCRUSBRSNMME-FGZHOGPDSA-N 467.566 2.760 0 1 JFAF COc1ccc(CC(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1 29132272 XGQDPCKDESSOSN-YDYXKFJWSA-N 490.600 2.692 0 1 JFAF Cn1cc(-c2ncccc2NC(=O)N2CCN3C(=O)N([C@H]4C[C@@H]4c4ccccc4)C(=O)[C@@H]3C2)cn1 72179244 NQIWBUPDEBOLPX-GIVPXCGWSA-N 471.521 2.519 0 1 JFAF O=C1c2c(F)c(F)c(F)c(F)c2C(=O)N1c1ccc(S(=O)(=O)Nc2ncccn2)cc1 84758946 DYHZGNPRHYADBW-UHFFFAOYSA-N 452.345 2.634 0 1 JFAF O[C@](CN1CCN(Cc2ccc3ccccc3n2)CC1)(Cn1cncn1)c1ccc(F)cc1F 96927698 KMMZGNGSACMVRQ-RUZDIDTESA-N 464.520 2.810 0 1 JFAF COCCN(C)c1cc(C(=O)O)nc2c(-c3ccc4[nH]ccc4c3)nc(N3CCOCC3)nc12 143039229 VYVAGJQEUXPINV-UHFFFAOYSA-N 462.510 2.791 0 1 JFAF COc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)NC3CCC(O)CC3)c2n1 165684935 WRXZQYJJPXFOIB-LADRWXRNSA-N 454.506 2.647 0 1 JFAF O=C1[C@H]2[C@H]3CC[C@@H]([C@H]4CC[C@H]43)[C@H]2C(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 194947145 ZCZUBGDGYWIBGQ-DMDVSTPWSA-N 458.006 2.699 0 1 JFAF O=C(N[C@H]1CCCN(c2nc(Cl)nc3cc(N4CCOCC4)ccc23)C1)c1nccs1 220513034 HSUSUBYASLVLBD-AWEZNQCLSA-N 458.975 2.975 0 1 JFAF CC(C)Oc1cc2nc(-c3cccc(S(=O)(=O)NCC(N)=O)c3)[nH]c2cc1Br 586937177 WOCVYYSMNAYQGW-UHFFFAOYSA-N 467.345 2.543 0 1 JFAF CCNC(=O)CCc1nc2ccc(C(=O)Nc3ccc(CCN4CCN(C)CC4)cc3)cc2[nH]1 587229675 BCPTUTJJMMZSBP-UHFFFAOYSA-N 462.598 2.674 0 1 JFAF CN(C)S(=O)(=O)n1nc(C(F)(F)F)cc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587554057 GPXVQVRJKDFIQY-LPHOPBHVSA-N 483.424 2.965 0 1 JFAF O=C(Cc1ccc(N2C(=O)N[C@H]3CCS[C@@H]3C2=O)cc1)N1CCC(N2CCCCC2)CC1 618016373 QXFYFTMIWDFWQF-UNMCSNQZSA-N 456.612 2.636 0 1 JFAF CS(=O)(=O)C[C@@]1(c2ccc(S(C)(=O)=O)cc2)NC2(CC2)Cc2ccc(Br)cc21 961617817 WLBQJMKLMXVAPC-FQEVSTJZSA-N 484.437 2.819 0 1 JFAF C=CC(=O)NC[C@@H]1CCNc2c(C(N)=O)c(-c3ccc(OCc4ccccc4)c(OC)c3)nn21 1772569777 HFURBJVLBSPUAC-SFHVURJKSA-N 461.522 2.896 0 1 JFAF NC[C@@H]1CCN(c2cc3c(cc2F)c(=O)n(N)c(=O)n3Cc2ccc(-c3ccccc3)cc2)C1 1857569858 JIDAAAKXNOYZFP-SFHVURJKSA-N 459.525 2.516 0 1 JFAF CC=CC=CC=CC(=O)N[C@H](CC(=O)N[C@H](C(=O)[C@H]1C(=O)NC(=O)[C@@H]1C)C(C)C)c1ccccc1 2356491709 OHDXGZAYYBMHCY-YKBLPDKLSA-N 479.577 2.541 0 1 JFAF CCCS(=O)(=O)NC(=O)[C@@]1(C)CCCN(C(=O)COc2ccc(Cl)cc2Cl)C1 61927491 SUZMHUJWHDRXTR-SFHVURJKSA-N 451.372 2.857 0 3 JFAF Cc1ccc(Cn2[nH]nc3c(=O)nc([C@@H]4CCCN(S(=O)(=O)c5ccccc5F)C4)nc2-3)cc1 104179549 KTEDXJISCAONLK-QGZVFWFLSA-N 482.541 2.530 0 3 JFAF CNC(=S)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21 758601 ITGMGEIVJCDKDQ-HXUWFJFHSA-N 488.654 2.580 0 1 JFAF COc1cc(C(=O)[C@@H]2CO[C@H](c3cc(OC)c(OC)c(OC)c3)[C@@H]2CO)cc(OC)c1OC 13372134 OSSWRYDRMYTQHI-XCGNWRKASA-N 462.495 2.917 0 1 JFAF biogenic COc1ccc(N2C(=O)[C@H]3[C@H](CCN3C(=O)N3CCOCC3)N(Cc3ccccc3)C2=O)cc1 25229598 UCSRPDBRBVSXIM-FCHUYYIVSA-N 464.522 2.559 0 1 JFAF biogenic CC(C)(C)OC(=O)[C@H]1CCCN1C(=O)c1ccc(NC(=O)COc2cccc(C(=N)N)c2)cc1 26383035 LCSLCHZLVKSPQP-HXUWFJFHSA-N 466.538 2.934 0 1 JFAF CCCc1c(OC)c(OC)cc2c1C(=O)N(CSc1nnnn1-c1ccccc1)S2(=O)=O 26996326 MARQAPAAYBLZFT-UHFFFAOYSA-N 475.552 2.526 0 1 JFAF Cc1cn([C@@H]2C=C[C@H](COP(=O)(OCC(F)(F)F)OCC(F)(F)F)O2)c(=O)[nH]c1=O 28225126 ATTNZXDAJMWKIX-ZJUUUORDSA-N 468.243 2.581 0 1 JFAF O=C(CCCCc1ccc2c(n1)NCCC2)NC[C@H](NC(=O)OCc1ccccc1)C(=O)O 28381843 CKSXICJFAQGSNU-FQEVSTJZSA-N 454.527 2.648 0 1 JFAF CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]2CCN(CC3CC3)C2)cc1 40394939 DPTWSDMDTMQUMF-VWNXMTODSA-N 494.592 2.902 0 1 JFAF CCNC(=O)c1ccc(C(=O)NCCC2CCN(c3ncnc4cc(C(N)=O)sc34)CC2)s1 95592606 IXDTWYVAYLILOL-UHFFFAOYSA-N 486.623 2.638 0 1 JFAF in-vitro O=C(C[C@H]1CC[C@@H](NC(=O)c2cccnc2)[C@@H](CO)O1)NCc1ccc(Cl)c(Cl)c1 95675236 AQOAQYOOWGGKER-ATZDWAIDSA-N 452.338 2.733 0 1 JFAF CCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@H]1C 95690674 MDHLDPDUZLKUJE-IXFSTUDKSA-N 489.613 2.794 0 1 JFAF Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2ccccc2)[C@H](N2CCC2)C3)c1 114196941 AYLMICVUEAJFFO-DNQXCXABSA-N 466.607 2.734 0 1 JFAF CC(=O)N[C@@H]1CCc2ccc(CNS(=O)(=O)c3cn(C)cn3)cc2[C@H]1Cc1ccc(F)cc1 143237562 MTNOQECDDHFWLB-DHIUTWEWSA-N 470.570 2.815 0 1 JFAF CC(=O)O[C@@]12C=C(C)[C@H]([C@@H](C)C1)[C@@H]1C(=O)N(OCCCN3CCN(c4ccccc4F)CC3)C(=O)[C@@H]12 169373643 LUTVROQGKPPUEP-LGTGPBFRSA-N 499.583 2.788 0 1 JFAF CO[C@@H]1COC(=O)CC=C[C@@H](C)COC(=O)[C@H](COCc2ccccc2)NC(=O)CC=C[C@H]1C 253966701 JSXOJVOJOLBUFP-YXPKMTABSA-N 473.566 2.968 0 1 JFAF CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4ccc(Cl)nc4[nH]3)cccc12 586936701 QPVYVUZIZFBASM-OAHLLOKOSA-N 472.958 2.726 0 1 JFAF C[C@H](NS(=O)(=O)c1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1)C(=O)O 587610398 XRFKKDCXSWLXBL-NCNFXNTHSA-N 469.471 2.847 0 1 JFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc2)N1 587839759 IHFZNBQAXMITBI-VOJFVSQTSA-N 491.404 2.937 0 1 JFAF CC(C)N1CCN(CCNC2CCN(c3cccc(-n4c(O)nc5ccccc5c4=O)c3)CC2)CC1 618009355 NPXMWVMKDGZMGJ-UHFFFAOYSA-N 490.652 2.676 0 1 JFAF CCOC(=O)[C@]1([C@H]2CCOC2=O)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963421003 XOGLRJCPDVMDJG-GCOVDLRRSA-N 476.485 2.641 0 1 JFAF COc1cc([C@@]2(CCCC(=O)O)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)cc(OC)c1OC 963468991 JJFFPRCVYCNNBH-BXKMTCNYSA-N 459.495 2.824 0 1 JFAF COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4C[C@@H]5C[C@H]5C4)C3)cc2c1 1857548378 XCBQBVXLTSVMRX-FKBYEOEOSA-N 458.562 2.981 0 1 JFAF Cc1ccc(=NCc2ccnn2-c2nnc(N3CCC(C(=O)N[C@@H]4CCCC[C@@H]4C)CC3)s2)[nH]n1 1857548658 TZIQHGCHCGQYCE-OXJNMPFZSA-N 495.657 2.768 0 1 JFAF CCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1C=CCCNC(=O)C=C[C@H](C(C)C)NC1=O 1857743471 MYCMGDKOXKUFQK-SGNDLWITSA-N 496.652 2.552 0 1 JFAF OC[C@@H]1[C@H](O)C[C@@H](NCc2ccc3c(c2)OCO3)[C@@H]1Cc1ccnc(-c2ccccc2F)n1 2356624405 CFVFWRXGIOXFJD-NPDDRXJXSA-N 451.498 2.702 0 1 JFAF O=C(c1ccco1)N1CCN([C@H](c2ccccc2Cl)c2nnnn2C[C@H]2CCCO2)CC1 19347836 NKGSEWIWEZVTTA-OXQOHEQNSA-N 456.934 2.646 0 3 JFAF CC(C)[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 777421 RCSSBDGIDHZYST-JWQCQUIFSA-N 492.620 2.555 0 1 JFAF COc1cccc(CNC(=O)[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2cnccn2)c1OC 788596 DRHWLWDHTYSFMT-RBBKRZOGSA-N 476.533 2.610 0 1 JFAF COc1nc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)no1 3648931 ROADLLYZVWSKNS-UHFFFAOYSA-N 477.452 2.533 0 1 JFAF COc1cc2nc(N3CCN(C(=O)[C@H]4COc5cccc(C(C)C)c5O4)CC3)nc(N)c2cc1OC 27651597 HNAMVEMKYOEBPB-JOCHJYFZSA-N 493.564 2.841 0 1 JFAF CC(=O)Nc1[nH]nc(C(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3NC2=O)c1Br 28711986 ADFADTWVIXXRIA-IBGZPJMESA-N 481.310 2.676 0 1 JFAF COc1cccc2c1[C@@H](O)CC1(CCN(c3ccc(C(=O)NC[C@@H](O)c4ccccc4)nn3)CC1)O2 45356191 GEHJFOMALBQKNM-LEWJYISDSA-N 490.560 2.804 0 1 JFAF COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCN(C)C[C@@H]1C(N)=O 58555082 WKIVNYVECBOILW-GOSISDBHSA-N 458.925 2.776 0 1 JFAF CCOc1ccc(Nc2nc3cc(C(=O)N4CCC[C@H]4C(N)=O)ccc3n2CCCO)cc1 82191251 JBYHRRSXKLHVJI-NRFANRHFSA-N 451.527 2.651 0 1 JFAF CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1C 82236613 ACNMEAVONNFNKM-FXAWDEMLSA-N 479.021 2.910 0 1 JFAF CN(c1ccccc1)c1cc(NCCc2ccco2)c(S(=O)(=O)O)cc1S(N)(=O)=O 84690870 XLSAASYIKFRBMI-UHFFFAOYSA-N 451.526 2.596 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cccc(C)c3)ccc2OC[C@H](C)NC[C@H]1C 95687655 JVAILNWGWKBMPZ-IEGUWTFLSA-N 475.611 2.889 0 1 JFAF CNC[C@@H]1Oc2ccc(NC(=O)Cc3cn(C)c4ccccc34)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95774035 PPWFHLCHCLIHFE-GAKIBJFNSA-N 478.593 2.799 0 1 JFAF Cc1nn(C)cc1NC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)C4CCC4)cc3C(=O)N2C)O1 95888104 GJNGNQIURSTLTK-AVCGJXAMSA-N 495.580 2.877 0 1 JFAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)Nc3cccc(C)c3)O[C@@H]1CO2 95891930 GVJSGKMZSLOXBV-UNWVZKJWSA-N 481.549 2.989 0 1 JFAF CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(-c3ccnc(SCC(=O)O)n3)cc2)CC1 95920456 IUXHVVSJZKVQDO-UHFFFAOYSA-N 494.595 2.562 0 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O=S(=O)(NCc1cccc(-c2cccc(CN3CCNCC3)c2)c1)c1ccc2c(c1)OCO2 40424461 DABOCKHWKVKIBT-UHFFFAOYSA-N 465.575 2.966 0 1 JFAF O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1cc2cc(F)ccc2[nH]1 64416861 QUYIDBQRQADSRU-UHFFFAOYSA-N 453.493 2.604 0 1 JFAF COc1cccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@@H](OC)[C@H](C)CN[C@@H](C)CO3)c1 95687453 JDYCGMUVHSNMEY-SAHWJRBASA-N 491.610 2.590 0 1 JFAF COc1ccccc1S(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN[C@@H](C)CO2 95692923 VZMYSNMKMPUTCO-HOIFWPIMSA-N 491.610 2.590 0 1 JFAF CNC[C@H]1Oc2ccc(NC(=O)Nc3ccc(OC)cc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95860264 SBTJRJPUBKNDRG-PONJGIIJSA-N 456.543 2.779 0 1 JFAF CCC(=O)N1CC2(C1)CN(C(=O)Cc1ccccc1)[C@@H](CO)c1c2c2ccc(OC)cc2n1C 95865037 XNBMGZXJLAYCDM-QFIPXVFZSA-N 461.562 2.795 0 1 JFAF COC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4OC)c3=O)[C@@H]2N1CC1CCCC1 95881528 FQNLDYTYHLYOSL-JVODISISSA-N 452.551 2.851 0 1 JFAF COc1ccc(CNC(=O)C[C@H]2CC[C@@H]3[C@@H](COc4ccc(NC(C)=O)cc4C(=O)N3C)O2)cc1 95888799 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CN(C(=O)/C=C/c1ccco1)[C@@H]1CC[C@@]2(O)[C@H]3[C@@H](O)c4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 1772624969 JHIVGPMFOXNKOF-VBHJYAQWSA-N 492.572 2.581 0 1 JFAF CCc1cccc(N2CCN(C[C@@H](O)CCNC(=O)c3cn4ccccc4n3)CC2)c1Cl 1857578799 LNMWMYAAMASJED-IBGZPJMESA-N 455.990 2.853 0 1 JFAF CNC[C@@H]1C=CN(C(=N)NC)C[C@]12[C@H]1CC[C@H](C)[C@@]23C[C@@](O)(COC2CCCC2)C(C(=O)O)=C3C1 2356415644 ROJVMZITBUSOCT-BEQPZISUSA-N 486.657 2.703 0 1 JFAF CC[C@H](C)[C@H](NC)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NC=Cc2ccc(cc2)O[C@@H]1C(C)C 2356464190 ARFZEJYVBXGWDN-KGZUAYNTSA-N 486.657 2.840 0 1 JFAF CC1=CCC[C@H](O)Cc2nc(co2)C(=O)N[C@H](C)C(=O)O[C@@H](C(C)C)[C@@H](C)C=CC(=O)NCC=C1 2356501612 HYYZDUUXSSRJQZ-VKDGWMQASA-N 487.597 2.869 0 1 JFAF COc1ccc(-c2nc3cnc(N4CCN(C)CC4)nc3n(Cc3ccc(F)cc3)c2=O)cc1 4239142 SKYPUBPJTHFDNC-UHFFFAOYSA-N 460.513 2.801 0 1 JFAF COc1cccc(-c2cc3c(c(=O)o2)C(=O)[C@H]2[C@](C)(O3)[C@@H](O)C[C@@H]3[C@]2(C)CC[C@H](O)[C@@]3(C)CO)c1 28759981 MOTFHVTUJOZZAG-SOXCSWIKSA-N 484.545 2.806 0 1 JFAF 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COc1ccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)CN2CCOCC2)cc1 96906928 GLURKJJKJMNPEQ-QFIPXVFZSA-N 456.539 2.549 0 1 JFAF CCOC(=O)[C@H]1CC[C@@H](N2CC(NC(=O)CNc3n[nH]c4ccc(C(F)(F)F)cc34)C2)CC1 101448204 BFNOLBZMRSIRMC-SAZUREKKSA-N 467.492 2.916 0 1 JFAF CN1C[C@@]23C[C@H]4C[C@@H](O[C@@]4(C)C2)[C@H]3[C@](C)(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)C1=O 101651323 IHCVVYRTFXUJSP-JROBPNDYSA-N 458.511 2.567 0 1 JFAF CO/C(O)=C1/C(C)=NC(=S)N[C@@H]1c1ccc(OCC(=O)N2C[C@H](C)O[C@@H](C)C2)c(OC)c1 102770729 MAQFZVHFCSHQMD-KYQHXMLASA-N 463.556 2.516 0 1 JFAF O=C1N/C(=C\c2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)C(=O)N1CO 117828397 CZCYVBVBDVSXPE-WCSRMQSCSA-N 457.853 2.682 0 1 JFAF CC(=O)O[C@H]1C[C@]2(O)[C@H](CC[C@]3(C)[C@@H](c4ccc(=O)oc4)CC[C@@]23O)[C@@]2(C)CC[C@@H](O)C=C12 118930140 SOJXCEWHLPYBAF-OMBKYMTJSA-N 458.551 2.819 0 1 JFAF COc1ccc(NS(=O)(=O)c2ccc3[nH]c(-c4ccc(CS(N)(=O)=O)cc4)nc3c2)cc1 586930607 UAMWETDMHLEDCU-UHFFFAOYSA-N 472.548 2.828 0 1 JFAF O=S(=O)(NC[C@@H]1CCCO1)c1ccc(-c2nc3ncc(I)cc3[nH]2)cc1 586946487 LJKRQCIBOSDQGT-ZDUSSCGKSA-N 484.319 2.687 0 1 JFAF C[C@H]1CN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc(N3C[C@@H]4C[C@H]3CO4)n2)CC1(F)F 653778417 UQZPOFKSWXHPNH-DRZSPHRISA-N 454.428 2.791 0 1 JFAF O=C1COc2ccc([C@]3(CN4CCNCC4)NCCc4cccc(-c5ccccc5)c43)cc2N1 962673219 YACMEDKPDWVAIY-NDEPHWFRSA-N 454.574 2.979 0 1 JFAF C[C@H](C(=O)N[C@H](C)CO)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(F)F)c3F)C2)cc1 1772637962 GRWMAMGXIZKDRR-RVKKMQEKSA-N 482.503 2.908 0 1 JFAF COc1ccc(S(=O)(=O)NC(=O)[C@]2(C)CCN2C(=O)Cc2cccc3ccccc23)cc1 61896354 DGCRMMZTWBGUTC-DEOSSOPVSA-N 452.532 2.887 0 3 JFAF Cc1ccc(Cn2[nH]nc3c(=O)nc(C4CCN(S(=O)(=O)c5ccc(F)cc5)CC4)nc2-3)cc1 100468413 UNQHULRQJJKZBH-UHFFFAOYSA-N 482.541 2.530 0 3 JFAF NCc1cccc(-c2ccc3c(c2)C(=O)N2CC[C@H](NC(=O)c4cccc(F)c4)[C@H]2C(=O)N3)c1 8297394 BGRLAKIOECFYFS-GOTSBHOMSA-N 458.493 2.917 0 1 JFAF biogenic CN1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2F)NC(=O)OC(C)(C)C)CNc2ccccc21 29040448 SPINQJOFLQZDMN-RTBURBONSA-N 456.518 2.835 0 1 JFAF COc1ccc2nc(C)cc(NC(=O)CN3C[C@H](CN4CCN(C(C)(C)C)CC4)OC3=O)c2c1 72121377 JGTUUKOMZIFJRX-IBGZPJMESA-N 469.586 2.727 0 1 JFAF CSc1ncccc1C(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 82211550 UXVVKMFYLQIQJN-URVUXULASA-N 488.654 2.721 0 1 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@@H]1CN(C)C(=O)c1cnccn1 95709616 QPUVPVVSQJLGSC-SEPYTNNBSA-N 493.539 2.670 0 1 JFAF COc1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2S(=O)(=O)c2cn(C)cn2)[C@@H](CO)N3)c1 95878599 CSGQIFMBSMLAAS-ZEYPLWLESA-N 454.552 2.634 0 1 JFAF CCOCC[C@@]1(Oc2ccc(Oc3ccc(C(C)(C)C)cc3)cc2)C(=O)NC(=O)[C@@H](N)C1=O 101002830 RDCLFTKMELYUEI-CPJSRVTESA-N 454.523 2.873 0 1 JFAF CCOc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)NCCCN1CCN(C)CC1 104213892 BJIVPQAPUAHNES-BDYUSTAISA-N 493.652 2.997 0 1 JFAF COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cc(F)c(S(=O)(=O)c3ccccc3)cc21 221249477 WJDBJZDNVPMKPZ-QZTJIDSGSA-N 489.613 2.591 0 1 JFAF CN1CCN(c2ccc(Nc3nccc(-c4cnc(N5CC[C@H](F)C5)c(C#N)c4)n3)cn2)CC1 221323916 BRIFJMBGDLWTAV-IBGZPJMESA-N 459.533 2.849 0 1 JFAF Cn1ccc(Nc2ncc3c(n2)-c2c(nn(C)c2Cc2cccc(-c4cnn(CCO)c4)c2)CC3)n1 224945903 SBDSSXKUILJHSM-UHFFFAOYSA-N 481.564 2.899 0 1 JFAF NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc(S(N)(=O)=O)cc3)c[nH]2)CC1 299841270 YWQFMMNPEMLCMY-VCOUNFBDSA-N 481.622 2.889 0 1 JFAF COC(=O)c1ccc2nc([C@H](CNC(=O)OC(C)(C)C)NS(=O)(=O)c3ccc(C)cc3)[nH]c2n1 586952390 FQTRLZWLSLUGSC-KRWDZBQOSA-N 489.554 2.597 0 1 JFAF COc1cc2c(c(OC)c1OC)-c1ccc(N3CCC(N)CC3)c(=O)cc1[C@@H](NC(C)=O)CC2 1857549054 DTYWCPARDSYCSQ-FQEVSTJZSA-N 467.566 2.791 0 1 JFAF CN1CCN(c2nc(NCc3nc4ccc(F)c(F)c4[nH]3)c3ncn(-c4cccnc4)c3n2)CC1 1857638937 CWDWSRXDUHDCRF-UHFFFAOYSA-N 476.495 2.729 0 1 JFAF O=C(O)C[C@@H]1CCN(C(=O)c2ccco2)C[C@@H]1CCN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 2356304941 KZJZDTWOMCEQIT-FYQPLNBISA-N 453.539 2.504 0 1 JFAF O=C(O)C[C@@H]1CCN(C(=O)c2ccco2)C[C@H]1CCN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 2356304942 KZJZDTWOMCEQIT-WCIQWLHISA-N 453.539 2.504 0 1 JFAF Cc1c(Cl)c(O)cc(O)c1C(=O)OCC1=C[C@@H]2CC(C)(C)[C@H](O)[C@@H]2[C@]2(C)C[C@H](O)[C@]12O 2356876023 ZHDYKDCHZLIRCP-HMADLLEFSA-N 452.931 2.682 0 1 JFAF CC[C@@H](C)[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(C)C 787249 PJINIJIEBLXIIW-TYCQWZJGSA-N 479.021 2.622 0 1 JFAF COc1ccc(CNC(=O)[C@@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)c2cnccn2)c(OC)c1 790931 ZSSLCJNBHBUFRH-GGAORHGYSA-N 482.581 2.990 0 1 JFAF COc1cc(Nc2nccc(-c3ccc(S(=O)(=O)N4CCNCC4)cc3)n2)cc(OC)c1OC 13588902 IZGQPLWVVNTXJB-UHFFFAOYSA-N 485.566 2.507 0 1 JFAF O=C(CCCOc1ccc2nc3[nH]c(=O)[nH]c3cc2c1)N1CCN(CCc2ccccc2)CC1 13725881 JEYFLXREJCEEAY-UHFFFAOYSA-N 459.550 2.950 0 1 JFAF COc1cc(Cl)ccc1C[C@H]1CNC(=O)CN(S(=O)(=O)c2ccc(Cl)cc2)C1=O 28894858 GICOKTACZAOCME-ZDUSSCGKSA-N 457.335 2.508 0 1 JFAF COc1ccc(CNC(=O)COc2ccc(OCCNC[C@@H](O)COc3ccccc3)cc2)cc1 29470273 RYFSOZWYOCHTOU-JOCHJYFZSA-N 480.561 2.799 0 1 JFAF COc1cccc(C(=O)Nc2ccc(OCCN3CCN(C(C)=O)CC3)c(-c3ccnn3C)c2)c1 38270055 CMBGAERCAUPMJB-UHFFFAOYSA-N 477.565 2.891 0 1 JFAF OC[C@H]1O[C@@H](n2cnc3c(NC45CCC(CC4)C[C@@H]5c4ccc(Cl)cc4)ncnc32)[C@H](O)[C@@H]1O 38431967 GUCYEZIEFGFCRU-AMZSKXBSSA-N 485.972 2.620 0 1 JFAF CC(C)n1c(=O)c(C(=O)NC2C[C@@H]3CC[C@H](C2)N3CCCN2CCC[C@@H]2C(N)=O)cc2ccccc21 43080034 HIGFKWYFHAAARQ-JLXZOULPSA-N 493.652 2.647 0 1 JFAF CNC(=O)c1cn(Cc2ccccc2)c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2c1=O 53026098 GRYAXXJVCVQDLT-UHFFFAOYSA-N 483.576 2.695 0 1 JFAF CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2cccc(CNC(=O)CNS(C)(=O)=O)c2)n1 58582490 WJVSWJYONNRMOR-UHFFFAOYSA-N 498.609 2.979 0 1 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccncc3)cnc2O[C@@H]1CN(C)C(=O)NC1CCCC1 95729841 PJWNFWGAMQWGLI-PMAPCBKXSA-N 481.597 2.948 0 1 JFAF O=C(O)Cn1nc(-c2ccncc2)cc1NC(=O)[C@H](Cc1ccccc1)NCc1cncs1 96284445 JEVGMOQOJSHBAO-FQEVSTJZSA-N 462.535 2.826 0 1 JFAF COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OC[C@@](C)(O)CO 140506602 ORTGBWSJFHJYSB-QHCPKHFHSA-N 455.898 2.936 0 1 JFAF O=C(N[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 169294956 NKJXKKSZXVNOTM-NRTZNXBWSA-N 459.351 2.538 0 1 JFAF Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3ccc(Br)c(O)c3[nH]2)cc1 586940597 YFYAUVZHLIHKSQ-INIZCTEOSA-N 493.383 2.981 0 1 JFAF O=C(CCN1C[C@H]2COC[C@H]2C1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2 1857584170 IYGWBUJAZREFII-OKILXGFUSA-N 455.609 2.972 0 1 JFAF NS(=O)(=O)c1ccc(-n2nnc(C(=O)c3ccc(Br)cc3)c2C(F)(F)F)cc1 1857744578 JUDVOHVAPWAVFV-UHFFFAOYSA-N 475.246 2.927 0 1 JFAF Cc1cc(N2C[C@@H]3CC[C@H](C2)[C@H]3N=c2nc3n([nH]2)CCCN3c2cc(F)cc(F)c2)ncn1 1911583323 AXUCGPSYXKJACT-VPTLXERWSA-N 452.513 2.945 0 1 JFAF C[C@@H]1[C@H](O)CC[C@@H]2C[C@H](CCCCCCC[C@](O)(CN[C@@]3(C)CCN[C@@H](N)C3)CC(=O)O)C=CN21 2356491693 NPBVHNWLBGLWKE-ZSVAISGTSA-N 494.721 2.687 0 1 JFAF CC1(C)OC(=O)C=C[C@]2(C)[C@@H]1C[C@H](O)[C@]1(C)[C@@H]2[C@H](O)[C@H](O)[C@]2(C)[C@H](c3ccoc3)CC(=O)[C@H]12 2356636907 ZKJDMXKOBXJDDB-UIBCZPQNSA-N 458.551 2.595 0 1 JFAF COC(=O)[C@H](C(C)C)N1Cc2nnn(Cc3ccccc3)c2-c2cc(F)ccc2S1(=O)=O 96019906 SYPBJRYRTGCFST-FQEVSTJZSA-N 458.515 2.834 0 3 JFAF O=C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 13438524 DBUZBTZXIHIIOJ-ROUUACIJSA-N 471.362 2.959 0 1 JFAF O=C(CNCc1cccnc1)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1 13518536 CERUDGRKJUYCGK-RUZDIDTESA-N 455.562 2.739 0 1 JFAF Cc1ccc(-c2nc(C(=O)N[C@@H](COCc3ccccc3)C(=O)N[C@H]3CCCCNC3=O)co2)cc1 82074216 VTLTWEVMFMZYGL-VXKWHMMOSA-N 490.560 2.750 0 1 JFAF Cc1cc(CN2CCN(c3c(Br)cnc4nc(-c5cncn5C)[nH]c34)CC2)no1 95561272 QWRJMSZUKHRINI-UHFFFAOYSA-N 457.336 2.740 0 1 JFAF in-vitro O=C(Nc1cccc(F)c1)N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2cccc(Cl)c2)O[C@H]1CO 95677967 FXPAFMKRDBMTQM-SXLOBPIMSA-N 485.965 2.878 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CCCCC2)Oc2ccc(NS(C)(=O)=O)cc2CC1=O 95754735 HMWVOJUROSTQGR-IMWIBFENSA-N 495.686 2.719 0 1 JFAF COc1cccc(-c2ccc3n(c2=O)C[C@@H]2[C@@H](CO)[C@H](C(=O)O)[C@H]3N2Cc2ccccc2F)c1 95884522 MDNKBVDDURCBLA-JFTIXFDTSA-N 464.493 2.911 0 1 JFAF CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4ccccc4F)cc3C(=O)N2C)O1 95891569 SXWGTBKABPHBON-DLVCFXQMSA-N 455.486 2.595 0 1 JFAF CC(C)NC(=O)NCC[C@H]1CC[C@H](NS(=O)(=O)c2ccc(-c3ccccc3)cc2)[C@@H](CO)O1 95906742 OYEADQWYXXGUDV-AKIFATBCSA-N 475.611 2.638 0 1 JFAF COc1ccc2nccc([C@@H](O)C[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2n1 96284052 VVICNROVRMVIAW-GJYPPUQNSA-N 481.578 2.839 0 1 JFAF COc1cc(OC)cc(C(=O)C(=O)N2[C@H]3CCC[C@H]2[C@H]2c4c(cc(OC)cc4OC)CCN2C3=O)c1 100405871 PEJPMTSAMVAWNM-HFMPRLQTSA-N 494.544 2.793 0 1 JFAF CCOC(=O)N1CC(Cc2ccccc2)(c2cccc(OCCNS(=O)(=O)c3cn(C)cn3)c2)C1 114244273 OYTBMOZGOUDYTI-UHFFFAOYSA-N 498.605 2.730 0 1 JFAF CN(C)c1ccc(C2=NO[C@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@@H]2C(=O)N[C@H]2CCCC[C@H]2O)cc1 299882312 PLQVJZJUBMFOHK-SUMPXDKOSA-N 496.520 2.901 0 1 JFAF COC(=O)c1cccc2nc([C@@H](NS(=O)(=O)c3ccc(CNC(C)=O)cc3)C(C)C)[nH]c12 586935777 GLCFMSDOQVWLCA-IBGZPJMESA-N 458.540 2.661 0 1 JFAF CS(=O)(=O)N1CCc2c(ccc(-c3nc4ccc(I)cc4[nH]3)c2N)C1 586955742 VEPMHGKTAVHVDQ-UHFFFAOYSA-N 468.320 2.734 0 1 JFAF CCOC(=O)[C@H]1[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H](C[C@]13CC(=O)c1cc(C)cc(N)c1O3)N2C 587402096 XTVQGCNSLBSXRU-XMLFQRTPSA-N 473.570 2.784 0 1 JFAF O=C1CN(C(=O)CN2CCO[C@@H](c3cc(CCOc4ccc(F)c(F)c4)[nH]n3)C2)c2ccccc2N1 618016965 YUNSGMAFZJQAGU-HSZRJFAPSA-N 497.502 2.668 0 1 JFAF OC[C@H]1C[C@@H](Nc2nc(NC3CCCCC3)nc(O)c2-c2nc3ccccc3s2)[C@H](O)[C@@H]1O 1772637137 YOKZLFPMTPGHQY-SNTIZLKRSA-N 471.583 2.718 0 1 JFAF C[C@H]1CO[C@]2(C)Oc3c(c4c(c5c3C[C@@H]3[C@@H](C)CO[C@]3(C)O5)CN(CCOCCO)CO4)C[C@H]12 1857634647 PKENKGSYFMLXOX-XISWRGPYSA-N 475.582 2.715 0 1 JFAF CCOC(=O)[C@@H]1CN(CCn2c(O)nc3ccccc3c2=O)CC[C@@H]1c1cccc2c1OCCO2 1857639861 NNVKSALIQZOGHN-YLJYHZDGSA-N 479.533 2.542 0 1 JFAF CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(N(C)S(C)(=O)=O)cn23)CC1 1857650274 HBQPGWRVPUSLBM-UHFFFAOYSA-N 476.002 2.715 0 1 JFAF C[C@@H](O)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356754023 YFIOFUXOTTZTHS-CSIUDKKWSA-N 450.616 2.770 0 1 JFAF CC[C@H](O)CNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1ccc(OC)c(OC)c1OC 769373 GCYDGGUQNDVPAC-RBDMOPTHSA-N 471.554 2.757 0 1 JFAF CC[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1cccnc1 27410614 CSEQELKKZCIQEX-LEWJYISDSA-N 468.554 2.503 0 1 JFAF COc1cc(-c2ccc(-c3cc(N4CCOCC4)nc(N4CCOCC4)n3)o2)cc(OC)c1O 45253162 UWALXXDIVYDBPB-UHFFFAOYSA-N 468.510 2.800 0 1 JFAF NC1CCC(Nc2nccc(N(CC3CCNCC3)C(=O)c3ccc4c(c3)CCO4)n2)CC1 49069911 SJDDJVFNFDKFAC-UHFFFAOYSA-N 450.587 2.740 0 1 JFAF CCCS(=O)(=O)N1CCN(c2ccc(OCC3CCN(C(=O)NC(C)(C)C)CC3)cn2)CC1 49116388 KFTQZCZUPNYDBE-UHFFFAOYSA-N 481.663 2.542 0 1 JFAF CC(C)(NS(=O)(=O)c1cccc(OCC2CC2)c1)c1ccc(Cn2ccc(=O)[nH]c2=O)cc1 95561250 KYTAOCRHVXMQNQ-UHFFFAOYSA-N 469.563 2.587 0 1 JFAF COC(=O)c1cccc(CN2CCN(C(=O)CNC(=O)CC34CC5CC(CC(C5)C3)C4)CC2)c1 95581634 FRMRYQRYPANDGT-UHFFFAOYSA-N 467.610 2.840 0 1 JFAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc1ccncc1)[C@@H](C)CO2 95687093 HZZNSJYIQKDLQG-AXHZCLLHSA-N 484.597 2.673 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3cnccn3)cc2OC[C@H](C)N(CC2CC2)C[C@H]1C 95864669 OMCAOHFEXVQYKR-NXMSCROESA-N 481.597 2.945 0 1 JFAF COC[C@@H]1C[C@@H](C(F)(F)F)CN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCCCF 96271859 NNAOWWXACDVSSQ-OLZOCXBDSA-N 466.453 2.554 0 1 JFAF O=C(c1nn(-c2cccc(CN3CCCC3)c2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1 112942769 AXXDVVFBMMFOKC-UHFFFAOYSA-N 492.601 2.895 0 1 JFAF Nc1nc(-c2ccc(N3CCOCC3)cn2)nc(N2CCOCC2)c1Cc1ccccc1F 116190350 OMMBAJCYIYKXGU-UHFFFAOYSA-N 450.518 2.524 0 1 JFAF CN(CC(F)(F)F)C(=O)c1c(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)cnn1C 148898895 COUHYCARJHQDQJ-UHFFFAOYSA-N 475.435 2.508 0 1 JFAF O=C(Cc1cccs1)N[C@H]1CC[C@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5 169692994 WRHNLIOZZWRRPX-ASKTUBBBSA-N 466.603 2.745 0 1 JFAF O=c1cc(N2C[C@@H]3CC[C@H](C2)O3)nc2n1CC[C@@H](C(F)(F)F)N2CCc1ccc(O)cc1 210839609 MYLJSFHFCWMEQJ-KSZLIROESA-N 450.461 2.700 0 1 JFAF CS(=O)(=O)C1(c2nc(-c3ccc(F)c4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CCC1 218322137 NPWVCDTWFOTCIF-ZDUSSCGKSA-N 458.515 2.785 0 1 JFAF CC[C@@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](CC(C)C)N(C)C)Oc2ccc(cc2)/C=C\NC1=O 238771559 OQVPDRWFFWWCTP-SDUXNLNQSA-N 484.641 2.643 0 1 JFAF CN(C)S(=O)(=O)c1ccc(OCc2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)cc1 586931491 FPOFIDWSSPLXGW-UHFFFAOYSA-N 463.459 2.686 0 1 JFAF NC(=O)c1cccc2nc(-c3ccccc3NS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c12 586950438 WEJYUHWTVDJEJP-UHFFFAOYSA-N 450.476 2.901 0 1 JFAF O=S(=O)(c1ccc2[nH]c(-c3cccn4c(Br)cnc34)nc2c1)N1CCOCC1 587007915 PXKRQSRCBCGCHP-UHFFFAOYSA-N 462.329 2.661 0 1 JFAF O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cc(-c2ccccc2C(=O)O)[nH]n1 1772610131 CYMDBXJQRUMKSJ-UHFFFAOYSA-N 464.463 2.618 0 1 JFAF NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(S(=O)(=O)c2ccccc2)cc1Cl 1857579579 RFMRCPYSBXEKPD-UHFFFAOYSA-N 464.952 2.750 0 1 JFAF COc1cc([C@@H]2C[C@H](O)C[C@H](CCc3ccc(O)c(OCNC[C@@H](C)O)c3)O2)cc(OC)c1O 2356425615 PJXYDPCPGVHQQI-ZXFPDNNPSA-N 477.554 2.636 0 1 JFAF CC1(C)C=Cc2c(ccc3c2N(O)[C@@H]2C(C)(C)C=CN4C(=O)C5=CCCN5C(=O)[C@@H]4C[C@]32O)O1 2356813819 BUTPCFJEDGLWFG-RNHNHXFSSA-N 463.534 2.907 0 1 JFAF N[C@H](CS[C@](Cn1cncn1)(c1ccc(F)cc1)[C@@H](O)c1ccccc1Cl)C(=O)O 2356827319 HPPQENYNPCPJDE-WSTZPKSXSA-N 450.923 2.845 0 1 JFAF C[C@@H](C(=O)NC(C)(C)C)N(C(=O)C[S@@](=O)CC(=O)Nc1ccc(F)cc1)C1CCCC1 19941147 NKCZFQYVTMJIIS-PBNKOMEISA-N 453.580 2.587 0 3 JFAF Cc1ccc(F)c(S(=O)(=O)NC(=O)[C@]2(C)CCN2C(=O)COc2ccc(Cl)cc2)c1 61928079 CVZYBIYLCCGZGA-FQEVSTJZSA-N 454.907 2.662 0 3 JFAF COc1cc2c(c(O)c1OC)-c1c(cc3c(c1OC)OCO3)[C@H](OC(C)=O)[C@](C)(O)[C@H](C)[C@@H]2O 14614355 LJYDZWWDYOTVGF-UZXASDLLSA-N 476.478 2.852 0 1 JFAF biogenic O=C(COc1ccccc1)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(NS(=O)(=O)c2cccc(F)c2)c1=O 25426179 FCMLMIHNQAXAAG-MSOLQXFVSA-N 497.548 2.813 0 1 JFAF biogenic COc1ccccc1-c1ccnc(N[C@@H]2CO[C@@H]3[C@@H](NCc4ccc(N(C)C)cc4)CO[C@@H]23)n1 25434432 JTABRVFXTCIOAS-AICRDVKUSA-N 461.566 2.955 0 1 JFAF biogenic Cn1nnnc1C(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)=C1c2ccc(F)cc2-c2cc(F)ccc21 25986098 FKJZGUOTNGCEHQ-HYBGQWMJSA-N 454.433 2.571 0 1 JFAF in-vitro COc1cc([C@H]2OC(c3ccc(N(C)C)cc3)=NN2C(=O)COC(C)=O)cc(OC)c1OC 27437251 KGIKWSILRPTILS-HSZRJFAPSA-N 457.483 2.561 0 1 JFAF CC(C)[C@H](NC(=O)OCc1cc(Cl)ccc1Cl)C(=O)N[C@@H](CC(=O)O)C(=O)CF 28456560 XEMXGXAPOZTTGM-BBRMVZONSA-N 451.278 2.742 0 1 JFAF CN1CCc2c(sc3ncn(CCN4CCN(c5ccnc6ccccc56)CC4)c(=O)c23)C1 28529901 IXHFUNSVBJAYHP-UHFFFAOYSA-N 460.607 2.816 0 1 JFAF CC[C@H](C)CC(=O)O[C@@H]1OC=C(COC(C)=O)C2=C[C@H](OC(=O)CC(C)C)[C@](O)(COC(C)=O)[C@H]21 34656817 VJPHRAFHYZGASA-AZCWQFFVSA-N 496.553 2.577 0 1 JFAF biogenic C[C@H](CNc1cnc2cc(Cl)ccc2c1)Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1 45367420 HRRDWWMYXUYFFL-MRXNPFEDSA-N 484.992 2.659 0 1 JFAF CC(C)COC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)[C@@]1(C(C)C)CC[C@@H](N[C@H]2CCOC[C@H]2F)C1 66098443 PYUPKKABUHNJMA-WPXSEYCASA-N 453.599 2.976 0 1 JFAF CS(=O)(=O)Oc1c(C(=O)NCc2ccc(F)cc2)nc(Br)c2cccnc12 95574532 MDRUTORHFUDHFC-UHFFFAOYSA-N 454.277 2.800 0 1 JFAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@@H]1CN(C)C(=O)C1CC1 95702192 XOOCBYNBPMPXEZ-IUKKYPGJSA-N 472.607 2.991 0 1 JFAF COc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)C(C)=O)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O 95729258 MAZCVCOHEDBGAE-QQMNAOGKSA-N 476.595 2.609 0 1 JFAF CNC[C@@H]1Oc2c(NC(=O)Nc3ccc(OC)cc3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C 95833704 MNZQRFVQCQGZAM-MRUHUIDDSA-N 456.543 2.779 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3cnccn3)cc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C 95864901 OMCAOHFEXVQYKR-HOOSLVGPSA-N 481.597 2.945 0 1 JFAF CCCNC(=O)N1CC2(C1)CN(C(=O)CC1CC1)[C@H](CO)c1c2c2ccc(OC)cc2n1C 95865440 XWCWAIUXKCJBJK-HXUWFJFHSA-N 454.571 2.536 0 1 JFAF CCOC(=O)c1cnc(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)cc3)CC2)c(Cl)c1 96272838 JBKZHGWLYHHCRD-UHFFFAOYSA-N 487.365 2.786 0 1 JFAF Cc1cccc2cc(Cn3nc(-c4cn[nH]c4)c4c(N)ncnc43)n(C3CCN(C)CC3)c(=O)c12 145961398 NMYPMUUHYJXSQP-UHFFFAOYSA-N 469.553 2.737 0 1 JFAF NC(=O)c1cccc2c(NCc3cccc(NC(=O)c4cccc(OCCO)c4)c3)ncnc12 166959818 ZXAGZULZCKUUKQ-UHFFFAOYSA-N 457.490 2.964 0 1 JFAF COCc1c2c(nn1C)CCc1cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc1-2 169702466 XTEHBJJBRSGFBG-UHFFFAOYSA-N 491.596 2.698 0 1 JFAF Cc1cc(C(=O)N2CC(NC(=O)NC(C)C)C2)ccc1NS(=O)(=O)c1cccc2cccnc12 200265710 OXBRVMNGFWFZEZ-UHFFFAOYSA-N 481.578 2.876 0 1 JFAF CCOc1ccc(C[C@@H](NC)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1 206333866 ACUWRQFKSMMPOB-SXOMAYOGSA-N 488.632 2.718 0 1 JFAF COC(=O)C(=O)C[C@]1(c2cnn(-c3ccccc3)c2C)NC[C@H]2CC(=O)N(C)c3cccc1c32 963035433 ROYQFMTVXHUXMW-QUGAMOGWSA-N 458.518 2.610 0 1 JFAF CC[C@H](C)[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H]([C@H](C)CC)NC(=O)[C@@H](C)N(C)C1=O 1772616806 BKXYALZSNJMXIV-FRXMWESWSA-N 488.673 2.510 0 1 JFAF C[C@]1(c2cc(NC(=O)c3ccc(Cl)cn3)cc(F)c2F)NC(=N)S[C@@]2(C(N)=O)C[C@H]21 1857568042 GFKZOZZWSTUQPW-BKTGTZMESA-N 451.886 2.996 0 1 JFAF C[C@H]1C[C@H]2CSC(=N)N[C@@]2(c2nc(NC(=O)c3cnc(OC(F)F)cn3)cs2)CO1 1857761528 DVDAZKKMTJRHDZ-GSRNSYJJSA-N 456.500 2.678 0 1 JFAF COc1cc(C=CC(=O)OC[C@H](COC(=O)C=Cc2ccc(O)cc2)OC(C)=O)ccc1O 2356636038 SSRYGMNKGHCFDE-FQEVSTJZSA-N 456.447 2.851 0 1 JFAF Nc1ncnc2c1ncn2[C@@H]1C[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O1 14960230 BSYKOWLGCUELNQ-OTWHNJEPSA-N 459.462 2.779 0 1 JFAF biogenic Cc1ccc2ccc(NC(=O)CCNCCNCCC(=O)Nc3ccc4ccc(C)nc4n3)nc2n1 28340034 ZDLFJVYKVWEADX-UHFFFAOYSA-N 486.580 2.726 0 1 JFAF CN1C[C@@H](NC(=O)[C@@H](Cc2ccccc2F)NC(=O)OC(C)(C)C)C(=O)N(C)c2ccccc21 29040450 BDTKEHDYWBVMLD-RTBURBONSA-N 470.545 2.859 0 1 JFAF Cc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@@H](CC(C)C)C(=O)N2 82166015 CNMVMNABZPYIIV-GVXSCFBNSA-N 496.652 2.977 0 1 JFAF CCCCO[C@H]1C[C@H](C(=O)NCc2ccccc2Br)N(C(=O)c2cnccn2)C1 82198909 BVDSLTVJWRPPQL-QFBILLFUSA-N 461.360 2.955 0 1 JFAF CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1C 82236611 ACNMEAVONNFNKM-YLJYHZDGSA-N 479.021 2.910 0 1 JFAF CN(CC(N)=O)Cc1nc(-c2cn(CC3CCS(=O)(=O)CC3)c3c(Cl)cccc23)ns1 84618914 UPRLKAOLOKYKLO-UHFFFAOYSA-N 482.031 2.555 0 1 JFAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3F)cnc2O[C@@H]1CN(C)C(=O)c1cnccn1 95735567 YCBIAWRDDHRJGU-YGKZAACZSA-N 493.539 2.670 0 1 JFAF CN(C)C(=O)c1cccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)Cc5ccccc5)C[C@@H]34)cc2)c1 95871434 FMTIHTNCBVCFBC-HFASVGIHSA-N 497.595 2.796 0 1 JFAF C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCC(F)(F)F)[C@H]2N1C(=O)C1CCCCC1 95880785 TVHNPBTYEPHUSY-PQLZGXEXSA-N 481.515 2.630 0 1 JFAF CC(=O)N1[C@@H]2c3ccc(/C=C/c4ccccc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)Nc1nccs1 95881785 JROUXBMWQRIOQN-DHFKTIRMSA-N 476.558 2.624 0 1 JFAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccccc2)O1)NCc1ccccc1F 95885838 RXGXOOUJCCVMIE-PRTQVNTJSA-N 471.529 2.673 0 1 JFAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NC3CCC3)O[C@@H]1CO2 95889199 NUNTXCOFTURKMO-FBBABVLZSA-N 458.559 2.658 0 1 JFAF NCCCCC(=O)N[C@H]1Cc2ccccc2[C@H]1Cc1ccc2c(c1C(=O)O)OC[C@H](CCC(=O)O)O2 95920902 XXPDTTOFZJRAQQ-TYPHKJRUSA-N 496.560 2.886 0 1 JFAF in-vitro O=C1[C@H]2[C@@H]3CC[C@H]([C@H]4CC[C@@H]43)[C@H]2C(=O)N1CCCCN1CCN(c2nccnc2Cl)CC1 100679298 GNVHTRWGQROSFM-YDETXVTLSA-N 458.006 2.699 0 1 JFAF NC(=O)c1cccc2c(NCc3cccc(NC(=O)c4ccnc(N5CCOCC5)c4)c3)ncnc12 167029846 URYOYOMAOIZWMC-UHFFFAOYSA-N 483.532 2.825 0 1 JFAF NS(=O)(=O)c1ccc(-n2cc(-c3ccc(Br)cc3)c3c2ncn2nnnc32)cc1 169330470 YWRVKUQSWBCUCH-UHFFFAOYSA-N 470.312 2.540 0 1 JFAF COc1ccc2c(c1)C[C@@]1(C2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@@H](O5)C1=O 195041654 RUECLLVDBCIZOB-VUGKQVTMSA-N 473.569 2.929 0 1 JFAF CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3cnc(C(F)(F)F)[nH]c-3n2)C(C)C)cc1 586932608 HRXCJUNBMJUXAU-OAHLLOKOSA-N 470.477 2.635 0 1 JFAF COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(F)c(Br)c3[nH]2)[C@H](C)O)cc1 586939524 VOSBYJHPZWYWFI-VFZGTOFNSA-N 458.309 2.874 0 1 JFAF COc1cc2nc([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2cc1C 587045427 IILMCAAGEZOWPJ-LYKNXKPOSA-N 488.658 2.892 0 1 JFAF Cc1c(Br)cnc2nc(-c3c(I)c(C(=O)O)nn3C)[nH]c12 587180753 ZFVADIFDBIPGTJ-UHFFFAOYSA-N 462.045 2.732 0 1 JFAF CC1=C([C@@]2(C)c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)Cn2nnnc2N1C 963441283 BOKXSEAKDGXTDQ-LVXARBLLSA-N 483.532 2.945 0 1 JFAF Oc1ncc(F)c(N(Cc2ccccc2)C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)n1 1857640244 MPXFXINBKNRNDA-QFIPXVFZSA-N 456.428 2.786 0 1 JFAF C[C@@H]1C[C@@]23C[C@H]4C(C)(C)[C@]5(C[C@@]4(CN2C1=O)NC3=O)C(=O)Nc1c5ccc2c1C=CC(C)(C)O2 2356717393 QGPWJMZTCLHZLO-YYZJGPHUSA-N 461.562 2.986 0 1 JFAF COc1cc([C@H]2Oc3cc(OC(CO)CO)c4c(c3C[C@@H]2O)CCc2cc(O)ccc2-4)ccc1O 2356741819 SYEVJHXQWGNDOR-WXVAWEFUSA-N 480.513 2.641 0 1 JFAF COc1cc(C)ccc1S(=O)(=O)NC(=O)[C@]1(C)CCN1C(=O)COc1ccc(Cl)cc1 61907912 XTPVSGUTAYZOMU-NRFANRHFSA-N 466.943 2.532 0 3 JFAF CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@@H](C)CO 4417072 UQXIMBFVBPDELO-JDZXYWBQSA-N 452.551 2.782 0 1 JFAF Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]nc(N)c2c1 13818826 CZHFZVKLFMDAAH-UHFFFAOYSA-N 467.480 2.531 0 1 JFAF COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1 16036660 LGMGLBCCVFFSHU-MBSDFSHPSA-N 483.590 2.778 0 1 JFAF biogenic COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCCCN4CCCC[C@H]4C)ccc3c2=O)cc1 28641507 UEBVZMGFLATZNS-GOSISDBHSA-N 464.566 2.741 0 1 JFAF CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)C[C@@H](NC(=O)OC(C)(C)C)C(=O)O 29238998 BSOPGFSAXVGBCV-HLNWXESRSA-N 458.596 2.578 0 1 JFAF O=C1COc2ccc(CN3CCC(NC(=O)c4cc(=O)c5ccc(F)cc5o4)CC3)cc2N1 36126732 GOGGRAWNDKPWNO-UHFFFAOYSA-N 451.454 2.657 0 1 JFAF COc1cccc2c1[C@H](O)CC1(CCN(c3ccc(C(=O)NC[C@H](O)c4ccccc4)nn3)CC1)O2 45356180 GEHJFOMALBQKNM-RTWAWAEBSA-N 490.560 2.804 0 1 JFAF CS(=O)(=O)c1cccc(-c2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)c1 49069842 GBHDCSZQCFDEEU-UHFFFAOYSA-N 468.564 2.638 0 1 JFAF COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)Cc3ccccc3OC)C2)c1 82214453 YFWOOAICHRFZBT-NDBXHCKUSA-N 496.604 2.852 0 1 JFAF Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C)O2 95849703 YMEUZNCJQQZRFP-VFCRVFHLSA-N 473.574 2.646 0 1 JFAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccncc2)O1)NCc1ccccc1Cl 95886443 ICFOLWILIFHXGX-PABCKOPISA-N 459.974 2.551 0 1 JFAF COCCNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@H]2[C@H](CO)O1 95900162 YTKBERXWJLPYRP-HDVXSNRVSA-N 473.501 2.617 0 1 JFAF COc1ccc(Cl)cc1S(=O)(=O)N1CCc2ccc(C(=O)Nc3ccn(CC(=O)O)n3)cc21 139517297 OLHXVXIIZXIVFH-UHFFFAOYSA-N 490.925 2.633 0 1 JFAF CC(C)(C)OC(=O)N1CCC(NC(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CC1 140413724 OCVHZCUBEKIHAJ-UHFFFAOYSA-N 485.560 2.987 0 1 JFAF C/C=C(/C)C(=O)O[C@@H](c1cc(OC)c2c(c1)OCO2)[C@@H](C)OC(=O)[C@](C)(O)[C@H](C)OC(C)=O 238737667 KMSUZYPTBOBWED-DPTGSYKOSA-N 466.483 2.609 0 1 JFAF COc1ccc(Cc2nc(-c3ccc(CC[C@](N)(CO)COP(=O)(O)O)cc3)co2)cc1 299833629 HWEUOGCBOUCSRY-QFIPXVFZSA-N 462.439 2.673 0 1 JFAF CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cncc(Cl)c2[nH]1 586934465 CCYJUDDVKBLEPM-ZDUSSCGKSA-N 463.368 2.719 0 1 JFAF NS(=O)(=O)c1ccc2nc(-c3sccc3NS(=O)(=O)c3ccc(F)cc3)[nH]c2c1 587169834 BKYMWGLDOFMYDD-UHFFFAOYSA-N 452.514 2.879 0 1 JFAF CN1C(=O)C[C@@H]2CN[C@@]3(C=C(CN4CCN(c5cccc(Cl)c5)CC4)OCC3=O)c3cccc1c32 963015811 BGVMFIGOADYPFJ-CLYVBNDRSA-N 493.007 2.894 0 1 JFAF CC(C)(C)NC(=O)N1CCn2c(c(C(N)=O)c(-c3ccc(NS(C)(=O)=O)cc3)c2C2CC2)C1 1772644900 IBTMYICDRLBSFY-UHFFFAOYSA-N 473.599 2.827 0 1 JFAF CC(=O)NS(=O)(=O)c1ccc(C2=NN(C(C)=O)[C@H](c3ccc(C(F)(F)F)cc3)O2)cc1 1857753101 HXTBGAXRNAXQBD-SFHVURJKSA-N 455.414 2.769 0 1 JFAF COc1c(Br)cc(C=CC(=O)NCCCC[C@H](N)C(=O)O)cc1Br 2356861386 UIPDRSIYENRBJK-ZDUSSCGKSA-N 464.154 2.932 0 1 JFAF COc1ccc([C@@H]2C[C@@H](C(F)(F)F)N3NC=C(C(=O)NCc4cccnc4)C3=N2)cc1OC 104007925 LMEDEUAVIDQHLD-LPHOPBHVSA-N 461.444 2.894 0 3 JFAF C[C@@H]1C[C@@H]2[C@@H]3CCC4=Cc5c(cnn5-c5ccccn5)C[C@@]4(C)[C@@H]3[C@@H](O)C[C@@]2(C)[C@@]1(O)C(=O)CO 27625337 RLTAIWFTAFWIDV-GNYFLKGJSA-N 477.605 2.959 0 1 JFAF COC(=O)[C@H]1CN(Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C[C@@H]1c1cccc(C(=N)N)c1 28221025 VXVOMLLAAQVNLR-PKTZIBPZSA-N 492.601 2.674 0 1 JFAF CCCCOC(=O)N[C@@H](CNC(=O)C1CCC2(CC1)CCN(c1ccncc1)CC2)C(=O)O 28755703 MBNNZQMWRRSBHP-FQEVSTJZSA-N 460.575 2.954 0 1 JFAF Cc1c2c(n3c1CCN(C(=O)[C@H](C)N)CC[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O 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Cc1ccc(-n2nccn2)c(C(=O)N2[C@H]3CC[C@H]2[C@@H](Nc2ccc(Br)cn2)C3)n1 473171327 SSGNANLJQVUCFU-JYJNAYRXSA-N 454.332 2.986 0 1 JFAF CCOC(=O)c1cc(Br)c2[nH]c(CNS(=O)(=O)c3ccc4c(c3)OCCO4)nc2c1 586941709 NDUOFHBYGUAIRW-UHFFFAOYSA-N 496.339 2.752 0 1 JFAF CCOc1ccc(-c2nn(C(=O)N[C@H]3CCS(=O)(=O)C3)c(=O)c3ccccc23)cc1OCC 587671429 RWRFDQFWRXWLJC-INIZCTEOSA-N 471.535 2.606 0 1 JFAF CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C(C)(C)[C@@]12N[C@H](C(=O)O)Cc1cccc(F)c12 962897435 CVHLFKXBFQHMKJ-LZDHAAFVSA-N 450.507 2.829 0 1 JFAF Cn1cc(-c2cnc(N)c(-c3ccc(C(=O)NCc4cccc(S(C)(=O)=O)c4)c(F)c3)n2)cn1 1772585602 BUTXVDXSTBIAPI-UHFFFAOYSA-N 480.525 2.599 0 1 JFAF Cn1cc(N2CCN(c3nc(O)c(-c4nc5ccccc5s4)c(N[C@@H]4CCCNC4)n3)CC2)cn1 1772587901 CFPAISSCDWSDJP-MRXNPFEDSA-N 491.625 2.683 0 1 JFAF C=CC(=O)Nc1cccc(Oc2nc(=Nc3cnn(CCN(C)C)c3)[nH]c3[nH]ccc23)c1F 1857761223 PJVGKXRBBOKNAX-UHFFFAOYSA-N 450.478 2.937 0 1 JFAF CN(C(=O)c1ccc(S(C)(=O)=O)cc1)C1CCN(C(=O)c2ccccc2Nc2ccnn2C)CC1 1911586089 QPTAGGDGRGMLGP-UHFFFAOYSA-N 495.605 2.944 0 1 JFAF C[C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3ccccc3)[C@H](C)[C@H]2[C@@H]1O 2356308426 RFUIMCCCZSTNTK-VKUAZYKTSA-N 485.669 2.693 0 1 JFAF CC[C@H](C)[C@H](NC)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)NC=Cc2ccc(cc2)O[C@H]1C(C)C 2356464189 ARFZEJYVBXGWDN-GXWFBMCDSA-N 486.657 2.840 0 1 JFAF CC=C1CN2CC[C@]34c5ccccc5N5[C@@H](C(=O)OC)[C@H]1C[C@H]2[C@]53Oc1c4ccc(C(=O)O)c1O 2356472474 YNVANSDYAYJCOX-RTYGTCISSA-N 474.513 2.881 0 1 JFAF CC1(C)C[C@]2(CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)C(CO)(CO)[C@@H]5CC[C@@]43C)[C@H]2O)C[C@H]1O 2356533660 NZTRQGTTZYQCOS-IJBXLWHWSA-N 492.697 2.780 0 1 JFAF CCCCCC[C@H](O)C=CC(=O)O[C@@H]1[C@H](C)O[C@](C)([C@H](OC(C)=O)[C@H](C)C(=O)OC)[C@@H](O)[C@@H]1C 2356798887 SZBRURWRIWFBQH-HCRKVKTJSA-N 486.602 2.701 0 1 JFAF CC1=C[C@H](CNC(=O)c2cnccn2)[C@@H](C(C)C)C[C@H]1CC(=O)N1CCN(C2=CC=C[CH]N2)CC1 2356853197 IBOTVJBRJVYVHA-YTFSRNRJSA-N 477.633 2.758 0 1 JFAF Cn1c(=O)cc(OCC(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)c2ccccc21 6577442 JRDBJZWWBJBFCB-UHFFFAOYSA-N 468.985 2.899 0 3 JFAF COc1cc([C@H]2CN3C(=O)CN(CCO)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)ccc1OC(C)C 2129961 DUVCCHFHFOJXBJ-XHCCPWGMSA-N 477.561 2.988 0 1 JFAF biogenic OC[C@H]1O[C@@H](Oc2cccc3[nH]cc(Cc4ccc(-c5ccsc5)cc4)c23)[C@H](O)[C@@H](O)[C@@H]1O 6745591 QJEODDZMVLCHPR-PRDVQWLOSA-N 467.543 2.666 0 1 JFAF Cc1cnc(SC[C@H]2CCCO2)nc1[C@@H]1CCCN(C(=O)c2ccc(S(N)(=O)=O)cc2)C1 11995258 MVQZDVXSKONAOE-QZTJIDSGSA-N 476.624 2.723 0 1 JFAF CC1(C)C(=O)[C@]2(O)CC3=CCC[C@]4(C)C3=C(C(=O)O[C@@H]4c3ccoc3)[C@]2(O)[C@@]2(C)OC(=O)C[C@@H]12 15148337 WUQGZJQZKDLECQ-DYPBJZJNSA-N 468.502 2.697 0 1 JFAF endogenous,in-man CC(C)OC(=O)N1CCC(COc2ccc(N3CCN(S(=O)(=O)C(C)C)CC3)nc2)CC1 49112993 WINSVWQOADQKMS-UHFFFAOYSA-N 468.620 2.578 0 1 JFAF CN(C)CCOCCOC(=O)[C@@H](COCc1ccccc1)NC(=O)c1coc(-c2cccs2)n1 82086154 OJSKKMPBXRGUOG-HXUWFJFHSA-N 487.578 2.840 0 1 JFAF CC(=O)N1CCN(c2ncc(C(=O)NCc3ccc4c(c3)OCO4)c(-c3ccc(F)cc3)n2)CC1 82140030 MPFDPEQSEAUCSU-UHFFFAOYSA-N 477.496 2.610 0 1 JFAF Cc1cc(C)c2c(c1)C(=O)N([C@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)CC(=O)N2 82165634 JIYWRZXMSOJMRZ-GBXCKJPGSA-N 492.620 2.709 0 1 JFAF CC(C)(C)NC(=O)c1c[nH]c2ncc(-c3nn(CC[C@H](O)CO)c4ccc(OC(F)F)cc34)nc12 95604473 ATKOHELMYPRRBT-LBPRGKRZSA-N 488.495 2.848 0 1 JFAF CCN1[C@@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@H]1[C@@H](C(=O)NCc1ccccc1)[C@@H]2CO 95879296 DKSDIVYSYPOTHT-GATIMQMVSA-N 461.537 2.954 0 1 JFAF COC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4cccc(OC)c4)cc3C(=O)N2C)O1 95889128 DXBWUUUJCKRXRZ-CZTZKLFOSA-N 468.506 2.891 0 1 JFAF CC1(C)OC[C@]2([C@@H](O)CC(=O)O)[C@@H]1CC(=O)[C@@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@]321 100783055 SZSLZBYOLTYIOE-HPFNMAOUSA-N 488.533 2.658 0 1 JFAF endogenous,in-man CC(CO)(CO)C(=O)N(CCN1[C@H]2CC[C@@H]1C[C@H](c1cccc(C(N)=O)c1)C2)CC1CCCCC1 117300757 IHAGXSNWPXTFSX-QEIWAGNOSA-N 485.669 2.896 0 1 JFAF Cc1nc([C@@](C)(NC(=O)c2cc(OCC(F)(F)F)c(C3CC3)cn2)C(=O)N2CC(F)(F)C2)no1 146435261 SBCISZGBNBETCE-GOSISDBHSA-N 489.401 2.714 0 1 JFAF NC(=O)n1cc(NC(=O)N2CC[C@@H](N)[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc21 148288389 VJCSWAOIEPWRHW-BEFAXECRSA-N 472.908 2.611 0 1 JFAF CS(=O)(=O)c1ccc(-c2cnc(C[C@@]3(O)CC[C@H](O)[C@@H](O)C3)nc2-c2ccc(F)cc2)cc1 169296683 MXMZTPRREUJMTC-AWRGLXIESA-N 472.538 2.533 0 1 JFAF CCOP(=O)(OCC)[C@@H](O)C1=C(N(C)C)C(=O)N(c2cccc(C(F)(F)F)c2)C1=O 169348849 HENPLOAAXQTCNO-QGZVFWFLSA-N 450.350 2.979 0 1 JFAF C[C@@]1(C(=O)Nc2nncs2)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1 169697102 WWWWQRVNGLUQEB-FQEVSTJZSA-N 450.532 2.923 0 1 JFAF COc1ccc(CNc2nc(N3C[C@H]4C[C@H]4C3)ncc2C(=O)NCc2ncccn2)cc1Cl 211322652 MZTKPBZVHILACH-IYBDPMFKSA-N 465.945 2.927 0 1 JFAF C[C@H](NC(=O)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1)[C@H](O)c1ccccc1 299878950 JZFMOJSVONNBAT-KIKDMBQDSA-N 488.588 2.947 0 1 JFAF Cn1nc(-c2ccccc2)cc1C(=O)N[C@H](CC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)O 473153129 ZAOZIQLYJYHRLB-XVPJOVGPSA-N 450.539 2.745 0 1 JFAF COC(=O)[C@@H]1CN(Cc2ccccn2)C(=O)[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587761515 PMNRAZZEAMHUNH-PTPDTQQLSA-N 462.319 2.544 0 1 JFAF CCOC(=O)C[C@]1(c2ccc(S(=O)(=O)N(C)C)cc2)NCCc2cc3cccc(OC)c3nc21 963044802 DAAZQCIIBLGTAS-RUZDIDTESA-N 483.590 2.836 0 1 JFAF Cc1ccc([C@@]2(C[C@H](C)CC(=O)O)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1C 963215574 BHDQBFXFTCBPSV-FALRBPJOSA-N 450.539 2.529 0 1 JFAF CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)OCc1ccccc1)C(C)(C)C)C(C)C 1857648689 NYUHFEUYQZFDNZ-OFOKGCAXSA-N 474.598 2.989 0 1 JFAF C=CC(=O)Nc1cccc(N=c2[nH]c(Nc3ccc(OCC(=O)NCC(=O)O)cc3)ncc2Cl)c1 1857650681 XXROSDYUOWVLBF-UHFFFAOYSA-N 496.911 2.743 0 1 JFAF COc1cc([C@@H]2Oc3c(OC)cc(C=CC(=O)O)cc3[C@H]2COS(=O)(=O)O)ccc1O 2356342005 DDGLFRJITJFPDK-KUHUBIRLSA-N 452.437 2.544 0 1 JFAF CC(=CCC[C@H](C)[C@H]1C[C@H](O)[C@@]2(O)[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)CO 2356390453 CJOKTFOWIHHNFO-RQTIEOIESA-N 466.659 2.533 0 1 JFAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4C[C@H](O)[C@@]5(O)C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C 2356626054 JASYOPOIUHUBJK-QKCMWRSOSA-N 464.643 2.850 0 1 JFAF COc1cc([C@@H]2Oc3cc(OC(CO)CO)c4c(c3C[C@@H]2O)CCc2cc(O)ccc2-4)ccc1O 2356741818 SYEVJHXQWGNDOR-CUNXSJBXSA-N 480.513 2.641 0 1 JFAF CO[C@@H]1[C@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H]([C@@H](C)O)CC[C@@]43O)C2)[C@@H]1O 2356787340 BITFXPNIMNKNER-UJUCNVNUSA-N 494.669 2.928 0 1 JFAF CC(C)[C@@H](NC(=O)C[C@H]1O[C@H]1[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O 27653936 CFQIZRSQMAFUGW-JVSAHFFESA-N 454.523 2.907 0 1 JFAF COc1cc(OC)cc(-c2nc(C(=O)N3CCC[C@@H]3C(=O)OCCOCCN(C)C)cs2)c1 82085497 SUBAIGGMGPOEJA-HXUWFJFHSA-N 477.583 2.553 0 1 JFAF COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCCO)N(C(=O)c3cccnc3Oc3ccccc3)C2)c1 82214137 QTZKWZGYJMTOOM-VWNXMTODSA-N 491.544 2.791 0 1 JFAF O=C1[C@H]2[C@H]([C@H]3C=C[C@H]2C3)S(=O)(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 100668111 FFDLQGOMELVLNH-PZBISTMVSA-N 483.556 2.970 0 1 JFAF O=C1N(c2ccccc2)c2nc(CCN3CCOCC3)[nH]c(=O)c2[C@@H]2[C@H](N3CCCC3)CCCCN12 103201440 AYTFNXFCJGMKAS-QPPBQGQZSA-N 492.624 2.908 0 1 JFAF CCOc1ccccc1C1=NO[C@H](c2ccccc2)[C@@H]1C(=O)NCCCN1CCN(C)CC1 104231598 GUHBDYRIONXACS-ILBGXUMGSA-N 450.583 2.931 0 1 JFAF COc1c(Br)cc(/C=C/C(=O)NCCCC[C@@H](N)C(=O)O)cc1Br 169352652 UIPDRSIYENRBJK-URWSZGRFSA-N 464.154 2.932 0 1 JFAF CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(C(=O)N(C)C)cc3[nH]2)C(C)C)cc1 586933816 YJQSFSOVMODDOY-NRFANRHFSA-N 471.583 2.576 0 1 JFAF CN(C)c1cccc2c(S(=O)(=O)NCCCC[C@H](N)c3nc4cncnc4[nH]3)cccc12 586943587 FWBLYZITSVDTFB-KRWDZBQOSA-N 453.572 2.721 0 1 JFAF CS(=O)(=O)c1ccc2nc(-c3cc(S(=O)(=O)NC4CC4)ccc3Br)[nH]c2c1 586951058 HGZYVAFPCRXHPV-UHFFFAOYSA-N 470.370 2.837 0 1 JFAF O=S(=O)(NC1CC1)c1ccc(Br)c(-c2nc3c(S)nc(S)nc3[nH]2)c1 586953651 WWZQRGIEFZCSJJ-UHFFFAOYSA-N 458.388 2.801 0 1 JFAF O=C(Nc1nc(Cc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cs1)c1cccc(O)c1 587019157 GQJXNGDXRLRCKC-UHFFFAOYSA-N 499.574 2.589 0 1 JFAF COCCNC(=O)[C@H](NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21)C(C)C 2356546315 HKUFPGQNVOMVRJ-AKFKNWHVSA-N 474.561 2.541 0 1 JFAF COc1cccc(NC(=O)C2CCC(CNS(=O)(=O)c3csc(C(N)=O)c3)CC2)c1 8600432 YGHWDMPROYNURG-UHFFFAOYSA-N 451.570 2.579 0 1 JFAF NS(=O)(=O)c1ccc(-n2cnc(Cl)c2-c2ccc(OCCCO[N+](=O)[O-])c(F)c2)cc1 35324845 AYVOAOGOGQOXHM-UHFFFAOYSA-N 470.866 2.956 0 1 JFAF COc1cccc2c1C[C@]1(C2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H](O5)C1=O 36286742 CYGKSTHZZXBEKA-VLEWNFEKSA-N 473.569 2.929 0 1 JFAF Cc1cn(C[C@H]2CN(c3ccc(N4CCN(C(=O)Cc5ccccc5)CC4)c(F)c3)C(=O)O2)nn1 43012802 ZCKJWJVUBVLPDO-NRFANRHFSA-N 478.528 2.642 0 1 JFAF O=C(CNC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)N[C@H]1CCCCNC1=O 82072021 UPGARWVNUIEUSR-ZDUSSCGKSA-N 492.376 2.894 0 1 JFAF COc1cc(Cl)c(C(=O)N2C[C@@H](OCC3CCCCC3)C[C@H]2C(=O)NCCO)cc1OC 82210866 SVYSMSHELJCXAC-LPHOPBHVSA-N 468.978 2.646 0 1 JFAF CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1C 82235838 JCLNUXQOCUIVSA-VIZSFHNOSA-N 472.630 2.811 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3F)cc2OC[C@H](C)NC[C@H]1C 95692667 DHNAZJFKQHWVTC-VWKPWSFCSA-N 479.574 2.720 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCOCC2)Oc2ncc(-c3ccccc3F)cc2C1=O 95731895 OVFNTHNHZTZUMD-NXMSCROESA-N 499.583 2.993 0 1 JFAF CCOC(=O)Cn1c(=O)n(C[C@H]2CC[C@H](C(=O)NCCc3ccccc3)CC2)c(=O)c2ccccc21 101102409 VQCIOFMQDUMGBV-SZPZYZBQSA-N 491.588 2.892 0 1 JFAF CC1(C)O[C@@H](CC(=O)O)[C@]23CO[C@H](C(=O)[C@]4(C)[C@H]2CC[C@@]2(C)[C@H](c5ccoc5)OC(=O)[C@@H]5O[C@]524)[C@@H]13 169297843 WCUZRQHRKOLHQW-BDLKPUCXSA-N 486.517 2.674 0 1 JFAF C/C=C(\C)C(=O)OC[C@]1(O)C[C@@]23CC[C@@H]4[C@@](C)(C(=O)O)CCC[C@@]4(C)[C@]2(O)C[C@@H](O)[C@@H]1C3 238745534 IGZHPMRMPWASLT-DYISRMJYSA-N 450.572 2.810 0 1 JFAF Cc1cc2c(-c3cccnc3)cnc(N[C@@H]3CCNC[C@H]3OCC3CCS(=O)(=O)CC3)c2nc1O 473090213 NIBYGZYPJMTYGM-FGZHOGPDSA-N 497.621 2.690 0 1 JFAF O=C(O)Cn1cc(I)c(-c2nc3cc(I)ccc3[nH]2)n1 587185261 JFRUSOUPWWIHTC-UHFFFAOYSA-N 494.030 2.720 0 1 JFAF CCN1C(=O)[C@]2(c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)c2cc(C)ccc21 963731942 RGMAUXBSPUMBCX-KULFAVDPSA-N 499.567 2.719 0 1 JFAF COc1cc(F)ccc1N=c1nc[nH]c2sc(C(=O)NCCCN3CCOCC3)c(C)c12 1857554969 CAFASMBIJRWDOU-UHFFFAOYSA-N 459.547 2.765 0 1 JFAF CCCCn1cc(-c2ccc(C(=O)NC3CCS(=O)(=O)CC3)c(Cl)c2)n2cncc2c1=O 1857583531 VXVGCXYQOGPMQH-UHFFFAOYSA-N 476.986 2.924 0 1 JFAF CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(OC)cc3)Cc3nnnn3CCOC)cc2c1 96903924 FVCJBEHBPXZING-UHFFFAOYSA-N 462.554 2.934 0 3 JFAF Cn1c(=O)oc2cc(S(=O)(=O)N[C@H](Cc3ccccc3)C(=O)Nc3ccc(F)cc3)ccc21 8598581 PLMDXLACQDBNLT-LJQANCHMSA-N 469.494 2.799 0 1 JFAF O=C(O)C[C@H](NC(=O)CNC(=O)c1ccc(NC(=O)NCc2ccccc2)s1)c1cccnc1 13441532 SPEGLASITQIUHE-KRWDZBQOSA-N 481.534 2.527 0 1 JFAF COc1cc(Cl)ccc1C[C@@H]1CNC(=O)CN(S(=O)(=O)c2ccc(Cl)cc2)C1=O 28894854 GICOKTACZAOCME-CYBMUJFWSA-N 457.335 2.508 0 1 JFAF COC(=O)[C@@H](NC(=O)[C@@H](C)/C=C/[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C 29389475 NYQBRFHRJUDMLB-KZMSBMNFSA-N 474.598 2.665 0 1 JFAF Cc1c(CC(=O)O)c2ccsc2n1S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 66078600 AZQJMMQCPYTEGS-UHFFFAOYSA-N 468.578 2.660 0 1 JFAF O=C(CCC(=O)N1CCC[C@H]1C(=O)O)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4 73224478 AGCVABWMGPZWHO-KRWDZBQOSA-N 473.485 2.732 0 1 JFAF CCOc1ccccc1-c1nc(C(=O)N2CCC[C@@H]2C(=O)N[C@H]2CCCCNC2=O)cs1 82072947 NOAQTZFJSPEVID-FUHWJXTLSA-N 456.568 2.598 0 1 JFAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)CCNC(=O)OCc2ccccc2)C1 82207541 AURHAMHMTLJDJC-ODAXIHTASA-N 489.613 2.509 0 1 JFAF CCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@@H]1C 95686932 OLOVARLONDNZHC-ZMPRRUGASA-N 486.569 2.978 0 1 JFAF COCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3ccccc3)cc2OC[C@@H]1C 95688803 RXTVBUOGJRMDEF-AXHZCLLHSA-N 497.592 2.918 0 1 JFAF CNC[C@H]1Oc2ccc(NC(=O)Cc3cn(C)c4ccccc34)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C 95859820 HWLKGEICWASWGJ-LZJCXSABSA-N 492.620 2.728 0 1 JFAF O=C([C@H]1[C@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)c1ccncc1)N1CCCCC1 95879567 KHQIKLZJUXVIHL-VLYJIQRVSA-N 488.588 2.627 0 1 JFAF O=C(C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@H]2[C@H](CO)O1)NC1CCCC1 95900282 LRZRSLNOFHOUJI-KRAAZVCLSA-N 486.590 2.931 0 1 JFAF O=C(NCC[C@@H]1CC[C@H](NS(=O)(=O)c2cccc(F)c2)[C@H](CO)O1)Nc1cc(F)ccc1F 95904896 YXIBIKZVONGEIF-QSFXBCCZSA-N 487.500 2.503 0 1 JFAF CNS(=O)(=O)Nc1ccc(F)c(Cc2c(C)c3ccc(OC(=O)N(C)C)cc3oc2=O)c1 103251032 ASVQDZPAQOXEJI-UHFFFAOYSA-N 463.487 2.768 0 1 JFAF CC1(c2cc(Nc3nc(N4C[C@H](F)C[C@H]4C(=O)Nc4ncns4)nn4cccc34)n[nH]2)CC1 143265139 ZZCAOGKFXAASLX-YPMHNXCESA-N 468.522 2.655 0 1 JFAF CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2ccccc2[C@H]1C(=O)Nc1c(F)cccc1F)C(C)C 145231282 YNOFZLZJYPZEQY-JBYOLUDKSA-N 458.509 2.736 0 1 JFAF NC(=O)n1cc(CC(=O)N2C[C@@H]3C[C@@H]3[C@H]2C(=O)N[C@H](CO)c2cccc(Cl)c2F)c2ccccc21 148330662 LLCVRRUFVIJWLJ-LCMBFGCPSA-N 498.942 2.600 0 1 JFAF Nc1nc(C2CC2)nn1-c1nc(Nc2ccc(N3CCOCC3)cc2)ncc1Br 203006007 VJLTUHHYEZADMF-UHFFFAOYSA-N 457.336 2.860 0 1 JFAF COc1cc(OC)cc(N(CCO)c2ccc3ncc(-c4cnn(CCS(C)(=O)=O)c4)nc3c2)c1 204151636 MDGGVKPYDJLWOU-UHFFFAOYSA-N 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CCc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](NS(C)(=O)=O)CC[C@@H]12 49073356 JDSFFLQTRVVLOW-OKSLILNBSA-N 456.630 2.605 0 1 JFAF Cc1cccc2c1NC(=O)CN([C@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)C2=O 82236132 PMAKMCIHQDVYOJ-GHTZIAJQSA-N 472.630 2.669 0 1 JFAF CCC(=O)N(C)C[C@H]1Oc2ncc(-c3ccc(C(=O)N(C)C)cc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95716951 HAXPRHJBDVNMKJ-IUKKYPGJSA-N 496.608 2.539 0 1 JFAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)c1ccncc1)CC31CN(C(=O)c2ccncc2)C1 95867456 OLAQJVRUTZYJRX-JOCHJYFZSA-N 483.528 2.550 0 1 JFAF CCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Cc4cccs4)cc3C(=O)N2C)O1 95888304 KLQPYBDIZGKGTI-SCWSEQNSSA-N 471.579 2.836 0 1 JFAF CN(C)C(=O)COc1cc(S(=O)(=O)c2ccccc2)cc2c3c(n(C)c12)C[C@@H]1CC[C@@H]3N1 100633155 IRPSCBADBBYLTM-KXBFYZLASA-N 453.564 2.827 0 1 JFAF CC1(C)C(=O)[C@@]2(O)CC3=CCC[C@]4(C)C3=C(C(=O)O[C@H]4c3ccoc3)[C@@]2(O)[C@]2(C)OC(=O)C[C@@H]12 100779097 WUQGZJQZKDLECQ-MZGXRLFJSA-N 468.502 2.697 0 1 JFAF endogenous,in-man 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475.553 2.520 0 1 JFAF C[C@@H]1N[C@H](CCCCCCCCC[C@@](O)(CNC2(C)CCNCC2)CC(=O)O)CC[C@@H]1O 2356734623 BVDVLHIIFORHGJ-MTQWNXOMSA-N 455.684 2.936 0 1 JFAF CCCCN[C]1NC2=C(C[C@]3(C)CC[C@H]([C@H](C)C(=O)NCCN4CCOCC4)[C@H](O)[C@@H]3[C@@H]2C)S1 2356868820 RICUYDZBKSCHFT-JHIPDFGKSA-N 493.738 2.889 0 1 JFAF CN(CC(=O)NC1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1ccc(Br)s1 9559533 WSGMAVJFMNUYJP-UHFFFAOYSA-N 486.457 2.912 0 3 JFAF CCOC(=O)N1CCC(Nc2c(N3CCN(c4cc(Cl)ccc4C)CC3)c(=O)c2=O)CC1 100426882 RHXGCPANWFKSBQ-UHFFFAOYSA-N 460.962 2.604 0 3 JFAF COc1cccc(CO[C@H]2C[C@@H](C(=O)NCCc3ccc(F)cc3)N(C(=O)c3cnccn3)C2)c1 785898 BEYTYTTXIKEALK-UPVQGACJSA-N 478.524 2.783 0 1 JFAF COc1cc(CCNC(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C(=O)c2cnccn2)cc(OC)c1 788732 CNIZWQXUICRSQI-NOZRDPDXSA-N 490.560 2.653 0 1 JFAF O=C(NC[C@H]1CCCO1)c1c[nH]c2ccc(S(=O)(=O)Nc3ccc(F)cc3F)cc2c1=O 8595096 QSAJEFCOZKMCTQ-CYBMUJFWSA-N 463.462 2.516 0 1 JFAF N=C(N)c1ccc(NC(=O)CCC(=O)N[C@H](CC(=O)O)c2c(F)c(F)c(F)c(F)c2F)cc1 13741899 MSYXOUCIRQCKLU-SNVBAGLBSA-N 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485.013 2.643 0 1 JFAF NCCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](C(N)=O)c1ccc(OCc2ccccc2)cc1 653812625 ICVXBUHKCYZOQV-LOSJGSFVSA-N 488.588 2.836 0 1 JFAF Cc1ccc(-c2cn(CCN3CCC3)c(C3CCN(c4ncnc(N)c4C(N)=O)CC3)n2)cc1F 1772620484 OOVIVPWBZTUYTH-UHFFFAOYSA-N 478.576 2.558 0 1 JFAF Nc1ncnc2c1C(=O)N(c1ccc([C@H]3CC[C@H](CNC(=O)[C@@H]4CCCO4)CC3)cc1)CCO2 1857655786 RHHGKPDRNLOTNN-ZWOKBUDYSA-N 465.554 2.667 0 1 JFAF CCOC(=O)C1=C(CN2CCNCC2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl 1857756341 BRYYFTFRGRHEEG-SFHVURJKSA-N 463.966 2.749 0 1 JFAF O=C1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1Cc1nc2ccncc2[nH]1 13493278 JIKYTKHDQFAMNY-UHFFFAOYSA-N 461.956 2.859 0 1 JFAF O=C(c1ccc(F)cc1)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 28653107 GSCYRFQSZLEHEL-IBGZPJMESA-N 468.464 2.544 0 1 JFAF Cc1cc(-c2ccccc2)nn1-c1ccc(=O)n(CC(=O)N2CCN(c3ccccc3F)CC2)n1 34443428 DWYYWZOCEJPHCQ-UHFFFAOYSA-N 472.524 2.892 0 1 JFAF CCOC(=O)C1CCN(c2nc3ccc(N)cc3nc2N2CCC(C(=O)OCC)CC2)CC1 72107631 UNSXTQQCHBUXLL-UHFFFAOYSA-N 455.559 2.771 0 1 JFAF Cc1ccccc1-c1nc(C(=O)N[C@@H](COCc2ccccc2)C(=O)N[C@H]2CCCCNC2=O)co1 82074258 KTNLFEYKBDYBKU-VXKWHMMOSA-N 490.560 2.750 0 1 JFAF CC(=O)N1CCN(C(=O)c2cnc(NCc3ccc4c(c3)OCO4)nc2-c2ccc(F)cc2)CC1 82140680 CUWJSERMTPZJKA-UHFFFAOYSA-N 477.496 2.928 0 1 JFAF O=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1c2ccccc2C(=O)N1CCN1CCOCC1 95552778 CUYDXPRHXMAKMH-FQEVSTJZSA-N 463.456 2.731 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(C(=O)c2ccccn2)C[C@@H]1C 95689552 AMWULHWHNZGRQW-YGKZAACZSA-N 468.554 2.686 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCCC3)cc2OC[C@H](C)N(S(C)(=O)=O)C[C@H]1C 95693959 LHVPUDAVHZTECS-HYFFOGBASA-N 495.642 2.581 0 1 JFAF C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)NC(C)C)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O 95716994 BIZYJLXTKQWSPK-ACBJADRSSA-N 453.605 2.538 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc3c(c2)OCO3)Oc2c(cccc2N(C)C)C1=O 95834230 MTQIGCHWPBYMPN-YTZAWJCFSA-N 469.582 2.833 0 1 JFAF O=C(NC1CCC1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]2N1C(=O)C1CCCC1 95880107 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C[C@]1(O)C[C@H](OC(=O)c2ccccc2)[C@]2(C)[C@H](CC[C@H](O)[C@]2(C)O)[C@]1(C)C=CC1=CC(=O)OC1 2356489910 OLMPIDWZCBHRNQ-DSSDMSAMSA-N 470.562 2.941 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2C(F)(F)F)OCc2cnnn2CCCC1=O 61946082 QZCZRKJJOTUXQW-FGSXEWAUSA-N 497.562 2.953 0 3 JFAF CC[C@]12C(=O)N(C)C[C@H]([C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]31)N2C(=O)c1ccc(C(F)(F)F)cc1 61949146 KHVIAZSNPHKGST-XZWCOCNFSA-N 499.489 2.952 0 3 JFAF N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1Cc1ccccc1)C(=O)c1nc2ccccc2s1 27216608 NUHSLCPNNDENLB-PMACEKPBSA-N 478.622 2.892 0 1 JFAF CN1C(=O)[C@@H](Cc2ccc(C(=N)N)cc2)Oc2cc(NC(=O)[C@@H](Cc3ccccc3)C(=O)O)ccc21 40395457 UTAQYOGHYZHPKV-NFBKMPQASA-N 486.528 2.819 0 1 JFAF CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@]2(Cc3ccccc3[C@H]2O)C1 40465597 WNXHVIVAWAFYPD-GKAFBRTNSA-N 474.605 2.831 0 1 JFAF C[C@H](N)C(=O)NCc1cc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2F)cs1 40914539 LUIATCVINAJGQR-NSHDSACASA-N 469.464 2.985 0 1 JFAF COc1cccc(CNC(=O)c2cc(-c3nnn(Cc4ccc(C(=O)O)cc4)n3)cc(C)n2)c1 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COc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1cncnc1)O2 95703633 XNGUUOPHAZSBCU-WYEJZRMESA-N 491.592 2.899 0 1 JFAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@H]1CN(C)Cc1cncnc1 95716005 FNMUPMBHEXPXEL-JXQFQVJHSA-N 486.638 2.945 0 1 JFAF O=C1N(CCCCN2CCN(c3cncc(Cl)n3)CC2)C(=O)C23[C@H]4C=C[C@H](C4)C12[C@H]1C=C[C@H]3C1 101185629 NFLURQICJMPUGK-QUNCPRJRSA-N 480.012 2.786 0 1 JFAF O=C(c1ccc(Cl)cc1-n1nccn1)N1CCOC[C@H]1Cc1cc(-n2nccn2)ccc1F 222102293 IARRCNRCFRHKHB-GOSISDBHSA-N 467.892 2.724 0 1 JFAF C[C@H]1[C@H]2[C@H](C[C@H]3[C@H]4CC[C@]5(O)C[C@H](O)[C@@H](O)[C@@H](O)[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 255253941 OJOIREGWGDMNGQ-VWAMWEEXSA-N 464.643 2.850 0 1 JFAF CC[C@H](O)CNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 299882945 QOMSZLQNCPVWCQ-CYFNAFFESA-N 461.858 2.956 0 1 JFAF CCOC(=O)Cn1nnc2cc(Nc3c(C)n(O)c4cc(F)c(OCC)cc4[n+]3=O)ccc21 377846056 YCCGUKIXOBXSRR-UHFFFAOYSA-N 457.442 2.691 0 1 JFAF CCOC(=O)[C@H](OC(=O)c1cnn(C)c1)[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587581735 MDFYRWMCCGCLOD-UTSGNWPNSA-N 466.446 2.635 0 1 JFAF COc1ccc(Cn2c(=O)n3ncnc3c3c4c(sc32)CN(C(=O)[C@@H]2CC2(F)F)CC4)cc1 1772653704 PRDXEDQLSDAYKR-HNNXBMFYSA-N 471.489 2.703 0 1 JFAF CC1(C)C=Cc2c(ccc3c4c(n(O)c23)C(C)(C)[C@H]2C[C@]35CCCN3C(=O)[C@]2(NC5=O)C4=O)O1 1857594861 WUZAONONDREMBU-RENKICTCSA-N 461.518 2.786 0 1 JFAF N=C(N)c1cccc([C@@H]2CN(Cc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C[C@H]2C(=O)O)c1 1903116 ZFAKBHPIEAWJLD-FCHUYYIVSA-N 478.574 2.585 0 1 JFAF COc1ccc(CNC(=O)CC[C@@H]2CNC(=O)[C@@H]3C[C@H](NC(=O)Nc4cccc(Cl)c4)CN32)cc1 12530456 NFBLWTRRMVFTHW-VWPQPMDRSA-N 499.999 2.508 0 1 JFAF biogenic CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N(C)CC(=O)N[C@H](C(=O)C(F)(F)F)C(C)C 13450029 RQXIQVUZDDRRFA-ROUUACIJSA-N 473.492 2.668 0 1 JFAF O=C(NCc1ccc(Cl)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc3[nH]c(=O)ccc3c2)C1 20530458 PMYBKXPXMKHHFT-KRWDZBQOSA-N 459.955 2.899 0 1 JFAF C[C@H]1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)OCCN4CCCC4)cn1c23 28470723 OYORAZNUHPMAPC-INIZCTEOSA-N 457.546 2.862 0 1 JFAF COc1ccccc1N1CCN(CCCN2C(=O)[C@H]3[C@@H](c4ccccc4N3C)N(C)C2=O)CC1 40980315 GHEQXBUDBXAXFF-DNQXCXABSA-N 463.582 2.661 0 1 JFAF CCOc1cc(Cl)c(Cc2ncc(-c3ccccc3)s2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 71281105 FUXMGCGGFXYEPG-MWFZDGHISA-N 491.993 2.968 0 1 JFAF CCCCO[C@H]1C[C@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)CCNC(=O)OCc2ccccc2)C1 82198467 YKNUWQKSPBYYKT-RJGXRXQPSA-N 491.629 2.612 0 1 JFAF O=C(Nc1cc(F)ccc1F)N[C@@H]1CC[C@H](CC(=O)N2CCc3ccccc3C2)O[C@@H]1CO 95677766 BOSRLBMZBBTOKS-SYYKKAFVSA-N 459.493 2.970 0 1 JFAF COCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@@H]1C 95679923 DPXQKSZBFMAGAY-IMWIBFENSA-N 497.592 2.918 0 1 JFAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@H]1CN(C)C(=O)C1CCC1 95701655 GTMJVRUIDSTABA-BSRJHKFKSA-N 487.622 2.776 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCOCC2)Oc2ncc(C3=CCCC3)cc2C1=O 95733749 UTNRSLHBUZLCKT-IEGUWTFLSA-N 471.598 2.754 0 1 JFAF CCOC(=O)C1=C(NC(=O)c2cccc(S(=O)(=O)N(C)C)c2)Nc2ccccc2N=C1C 98085862 OZGJVFWMARSOCW-UHFFFAOYSA-N 456.524 2.660 0 1 JFAF CN1CC[C@@](Cc2ccccc2)(c2cccc(OCCN(C)S(=O)(=O)c3cn(C)cn3)c2)C1 114261022 PKUNQFTZTCBZGM-VWLOTQADSA-N 468.623 2.936 0 1 JFAF CC(=O)c1ccc(N2CCN(C(=O)CN3CC[C@@H](C(=O)Nc4ccc(O)cc4Cl)C3)CC2)cc1 142503012 VAGATMJNQWGANU-LJQANCHMSA-N 484.984 2.857 0 1 JFAF O=C(O[C@@H]1C=C[C@@H](OC(=O)c2ccccc2)[C@](O)(OC(=O)c2ccccc2)[C@H]1O)c1ccccc1 238745067 RAZWQDHIWXUGNM-LAWREARLSA-N 474.465 2.914 0 1 JFAF COc1ccc(S(=O)(=O)N[C@H](c2nc3c(Cl)c(Br)cnc3[nH]2)[C@@H](C)O)cc1 586938684 QOPQUPATULENIC-OQPBUACISA-N 475.752 2.783 0 1 JFAF C[C@H](NS(=O)(=O)c1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1)C(=O)O 587837872 ADCXMPYVAPRUJY-LIBAHTEVSA-N 471.348 2.963 0 1 JFAF CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=C/C(=O)N4CCOCC4)cc3)c(F)c2)C(=O)O1 1857592127 MHOCXVPGUCZYBF-ZSIUJALASA-N 467.497 2.826 0 1 JFAF CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cccc(C(=N)NO)c2)o1)[C@@H](CC)N(O)C=O 1857613247 QPDAQRIAAYOOGN-RTBURBONSA-N 487.557 2.877 0 1 JFAF COc1ccc(C(=O)OC[C@H](O)COc2ccc(/C=C3\SC(=O)NC3=O)cc2)c(OC)c1 1857747451 UXXSXRJCUBZYRE-NGMPYOPUSA-N 459.476 2.624 0 1 JFAF Cc1occc1[C@@H]1CC[C@@H]2[C@H](CC=C3C[C@H](O[C@@H]4C[C@H](O)[C@H](O)[C@H](C)O4)[C@H](O)C[C@]32C)C1=O 2356486898 IISGRULJTJEYQC-KCOQVACGSA-N 460.567 3.000 0 1 JFAF CC(C)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)[P@@](=O)(O)O[C@@H](C)C(=O)O 205701058 OWMIHYCCCUQSFG-OWQGQXMQSA-N 488.474 2.601 0 3 JFAF O=c1ccn([C@H]2C[C@H](O)[C@@H](CNC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1 13673354 TUZNCXRMWDUVNX-BFLUCZKCSA-N 469.541 2.767 0 1 JFAF in-vitro COc1cc2c(cc1F)-c1c(c(C(F)(F)F)nn1-c1ccc(S(N)(=O)=O)cc1)[S@@](=O)C2 26673733 FRIIUWRGBWUBIL-SSEXGKCCSA-N 475.445 2.974 0 1 JFAF C[C@@H](CC(=O)O)N[C@@H]1CCN(c2nc3c(-c4ccc(F)cc4F)cc(C(=O)O)c(=O)n3cc2F)C1 26838392 NDIAFNFHXPAYOH-WCQYABFASA-N 490.438 2.509 0 1 JFAF CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(NC(=O)COC)C3)c2c1Cl 95588660 LDAVLKCBEVFYFB-UHFFFAOYSA-N 484.973 2.614 0 1 JFAF COCC(=O)N1CCC2(CC1)CN(Cc1ccccn1)[C@H](CO)c1[nH]c3cc(OC)ccc3c12 95798477 CFSXRBMIOZUHJM-JOCHJYFZSA-N 464.566 2.627 0 1 JFAF O=C([C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]2N1Cc1cocn1)N1CCCCC1 95879571 ZPDKNBVYWLKNDD-HFOXQMJASA-N 474.561 2.680 0 1 JFAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC3CC3)[C@@H]2N1Cc1ccccc1F 95880697 SPFNZRZTKZYRJL-LSCBXBPYSA-N 451.542 2.711 0 1 JFAF O=S(=O)(c1ccc(Nc2ncc3c4ccnc(F)c4n(C4CCCC4)c3n2)nc1)N1CCNCC1 117682738 UCTSPGHNUJSBEO-UHFFFAOYSA-N 496.572 2.966 0 1 JFAF CC(C)(CN)CNC(=O)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2C=C[C@H]1C21CC1 168359964 NVHUBNIPRZMOGU-ZMJPVWNMSA-N 453.406 2.774 0 1 JFAF COCCOc1n[nH]c2cc(NC(=O)N[C@@H]3CCCN(Cc4c(F)cccc4OC)C3)ncc12 209374091 JXWCPFDRQKJDAF-OAHLLOKOSA-N 472.521 2.917 0 1 JFAF COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H]3CCCC[C@H]3O)N(C(=O)Cc3ccccc3OC)C2)c1 299887057 YFWOOAICHRFZBT-ZGFBMJKBSA-N 496.604 2.852 0 1 JFAF COc1ccccc1NS(=O)(=O)c1ccc2nc(CC[C@@H](N)C(=O)OC(C)(C)C)[nH]c2c1 587255942 VWQQKBBODMMGHV-OAHLLOKOSA-N 460.556 2.974 0 1 JFAF COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)N[C@H](C)C(N)=O)C2CCCCC2)cc(OC)c1OC 653915942 BSEGFSPXHHVCOJ-WVBUVRCRSA-N 489.613 2.747 0 1 JFAF COc1cc([C@H]2N[C@H](C(=O)O)Cc3c2cnc2ccccc32)ccc1OCCN1CCN(C)CC1 963228946 OZRSGZBTWQJIKF-JYFHCDHNSA-N 476.577 2.558 0 1 JFAF CC(C)(O)[C@@H](NC(=O)Nc1cc2[nH]nc(OC[C@@H](O)C(F)(F)F)c2cn1)c1ccccc1 1772627775 IVJSNHKNXWXAHW-ZBFHGGJFSA-N 453.421 2.894 0 1 JFAF COC(=O)N1CC[C@@H](N=c2[nH]c(-c3cccc(C(F)(F)F)n3)nc(=N[C@H]3CCC(F)(F)C3)[nH]2)C1 1857771134 HBUVPQWRGSFFAM-NWDGAFQWSA-N 487.433 2.649 0 1 JFAF COc1ccc(N(CC(=O)NCCc2ccc(C)cc2)S(=O)(=O)c2c(C)nn(C)c2C)cc1 8596663 FMZPTGIGHFDSDU-UHFFFAOYSA-N 470.595 2.908 0 1 JFAF CCCn1c(=O)c2[nH]c(-c3cc(OCC(=O)c4ccc(F)cc4)nn3C)nc2n(CCC)c1=O 28566415 BIRBAVBRZJXUON-UHFFFAOYSA-N 468.489 2.508 0 1 JFAF O=C1CC[C@]2(O)[C@@H]3Cc4ccc(Oc5nnnn5-c5ccccc5)c5c4[C@]2(CCN3CC2CC2)[C@H]1O5 31904994 SSAIAGQCSVOGMK-QYNQJEERSA-N 485.544 2.588 0 1 JFAF Cc1ccc(C(=O)N2CC[C@H](O)C2)c(OC[C@@H](O)CN2CCC3(CC2)Cc2cc(F)ccc2O3)c1 38431887 YZXXVFCINAUYKV-VXKWHMMOSA-N 484.568 2.550 0 1 JFAF C[C@H](Cc1ccccc1)Nc1nc(Sc2ccccc2)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 49051362 AJBOLQJJHZZFHE-HZNNMASLSA-N 493.589 2.632 0 1 JFAF CN1CCN(CCCOc2ccc3nc(-c4ccccc4)n(CC(=O)NCC4CC4)c(=O)c3c2)CC1 58590595 PZRLCPXRVVWVEW-UHFFFAOYSA-N 489.620 2.606 0 1 JFAF COc1cccc(CNc2nc(N3CCC[C@H](C(N)=O)C3)nc3cc(OC)c(OC)cc23)c1 82125875 IDWQYTIOLIMUHQ-INIZCTEOSA-N 451.527 2.969 0 1 JFAF COC(=O)c1ccc(CNc2c3n(c(=O)n(Cc4ccncc4)c2=O)[C@@H](c2ccccc2)CN3)cc1 82209807 TZJRZEOSUQAODS-JOCHJYFZSA-N 483.528 2.867 0 1 JFAF CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cccc(Cl)c2C1=O 82236704 MOBAVQFLWLAJBE-HTAPYJJXSA-N 479.021 2.768 0 1 JFAF CCCCC[C@H](C[C@@H](OC(=O)CNC)[C@]1(Cc2ccc(O)c(OC)c2)CCN[C@H](O)C1)OC(C)=O 85596816 IKFUOZSVYVEVNJ-DWVBLMAMSA-N 494.629 2.665 0 1 JFAF biogenic,in-vitro CN1C(=O)c2cc(NC(=O)c3cncs3)ccc2OC[C@H]2O[C@@H](CC(=O)NCC3CC3)CC[C@@H]21 95660963 KXNZMYMVFCFTIV-IMFGXOCKSA-N 484.578 2.692 0 1 JFAF CCC(=O)N(C)C[C@H]1Oc2cc(-c3ccc(OC)cc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C 95732974 JVFXTLNLNPGAHH-YZZKKUAISA-N 490.622 2.999 0 1 JFAF COC(=O)[C@H](C)NC(=O)c1c(O)c2c(c3c1O[C@@]1(C)OC[C@H](C)[C@H]1C3)O[C@@]1(C)OC[C@H](C)[C@H]1C2 96901215 GZKNIFRBVQKGHH-KMTDWGOESA-N 475.538 2.551 0 1 JFAF CCC(=O)[C@@H]1CCN(c2nc(-c3ccc(N4CCN(C)CC4)cc3)cc3ncn(C)c(=O)c23)C1 115625339 IQCTYLGALKLLRE-LJQANCHMSA-N 460.582 2.553 0 1 JFAF NC(=O)n1cc(NC(=O)N2C[C@@H](N)C[C@H]2C(=O)NCc2ccc3ccccc3c2)c2ccccc21 143870980 KOICEOAVMJOETO-CVDCTZTESA-N 470.533 2.971 0 1 JFAF C[C@@H]1C[C@@]2(C)CC(=O)[C@H]1[C@@H]1C(=O)N(CCCCN3CCN(c4ccc(F)cc4)CC3)C(=O)[C@@H]12 261192768 ZTVYIRQACQTQIN-UJGSNGGISA-N 455.574 2.964 0 1 JFAF O=C(C[C@H]1CC=CCCCCC(=O)OC[C@H]2CCCN2C1=O)N[C@H](CO)Cc1ccccc1 299811068 SYUWSTRWRPEZPN-XPWALMASSA-N 456.583 2.767 0 1 JFAF O=S(=O)(c1ccc2nc(O)cc(-c3nc4cc(-n5cccn5)c(F)cc4[nH]3)c2c1)N1CCOCC1 586962682 YKZCPJRNJFYLJI-UHFFFAOYSA-N 494.508 2.829 0 1 JFAF COC(=O)C(=O)C[C@@]1(c2cnn(C)c2C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587345545 ZYYMROOYGAJQKD-QPPBQGQZSA-N 452.438 2.960 0 1 JFAF COC(=O)[C@@H]1C[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)[C@H](C(=O)OC)CC1=O 587347571 FGPZKRMCKFVLTF-ODNSNXTGSA-N 456.422 2.570 0 1 JFAF COc1cc2c3c(c1)O[C@]1(C(=O)N(CC(=O)N(C)C)c4ccc(Br)cc41)[C@@H](C2)C3=O 587420442 WRNKNJJITGBPFC-NYHFZMIOSA-N 471.307 2.535 0 1 JFAF COc1cc2c3c(c1)O[C@]1(c4ccccc4C(=O)c4ccc(S(=O)(=O)O)c(N)c41)[C@@H](C2)C3=O 587450887 VRHCWLTWFIUPAL-UPCLLVRISA-N 463.467 2.760 0 1 JFAF COC(=O)[C@@]1(CC(=O)c2cnn(C)c2C)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963180004 FQNAYIFHHOERPF-BEFAXECRSA-N 473.835 2.641 0 1 JFAF COc1cc2ncnc(Nc3cccc(F)c3)c2cc1OCCCN1CCNCCNCC1 1857608487 CNDWALLVHUKKMC-UHFFFAOYSA-N 454.550 2.785 0 1 JFAF COCCCNC(=O)C[C@@H]1C[C@H](C(=O)N2CCCCC2)[C@@]2(C)c3[nH]c4ccccc4c3CCN2C1=O 61947004 ZCJQZMMJNVLSKM-AZCYMXHYSA-N 494.636 2.959 0 3 JFAF COc1cc(Cl)c(C(=O)N2C[C@@H](OCc3ccccc3)C[C@H]2C(=O)NC[C@@H](C)O)cc1OC 786087 CUYPJNPXZZNEMG-SYNHAJSKSA-N 476.957 2.654 0 1 JFAF CSCC[C@@H](NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)Nc1ccc(F)c(Cl)c1 2928666 FQWXNRZLLGROKA-OAHLLOKOSA-N 487.962 2.963 0 1 JFAF aggregator CO[C@@H]1COC(=O)C/C=C\[C@@H](C)COC(=O)[C@H](COCc2ccccc2)NC(=O)C/C=C\[C@H]1C 8035551 JSXOJVOJOLBUFP-ZQXIBPCESA-N 473.566 2.968 0 1 JFAF O=C1O[C@@H](CNC(=S)C(F)F)CN1c1cc(F)c([C@H]2C=CS(=O)(=O)CC2)c(F)c1 34271599 FPNOSZATWWZDDC-ONGXEEELSA-N 452.451 2.888 0 1 JFAF NC(=O)c1cccc(N2CCN(CCCCNC(=O)c3ccc(Br)cc3)CC2)c1 34985694 QKYUJBOBNZCFTI-UHFFFAOYSA-N 459.388 2.880 0 1 JFAF CN(CCCN1CCC2(CC1)OCc1ccccc12)C(=O)[C@H](c1ccc(F)c(F)c1)n1cnnn1 40952630 KWXOIRHBFJEXMD-QHCPKHFHSA-N 482.535 2.911 0 1 JFAF COc1ccc2c(C)cc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1 73156259 HIVXEDBQNPKLII-UHFFFAOYSA-N 464.566 2.739 0 1 JFAF O=C(O)Cn1nnc(-c2cnc(N3CCC4(CC3)CN(c3cc(F)ccc3Cl)C4)s2)n1 73223101 AILTXRICMKUDKL-UHFFFAOYSA-N 463.926 2.781 0 1 JFAF CCOc1ccccc1-c1nc(C(=O)N2CCC[C@H]2C(=O)OCCOCCN(C)C)cs1 82073596 ICSZQTVEHDARAR-IBGZPJMESA-N 461.584 2.935 0 1 JFAF CCCCO[C@@H]1C[C@@H](C(=O)NC[C@H](O)c2ccccc2)N(C(=O)CNC(=O)OCc2ccccc2)C1 82198082 NEOJOTXJUGMTOD-SGNDLWITSA-N 497.592 2.549 0 1 JFAF CN[C@@H](CC(C)C)C(=O)N[C@@H]1CC[C@H]2CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)C[C@H]21 96921263 IHHWRTZSIPTIAB-PIKADFDJSA-N 461.550 2.855 0 1 JFAF O=C1CN(C(=O)N2C[C@@H](NC(=O)c3ccccc3)C[C@@H](c3ccc(C(F)(F)F)cc3)C2)CCN1 114341437 UAUTWCDATBSBAX-QUCCMNQESA-N 474.483 2.845 0 1 JFAF O=C(N[C@@H]1CC[C@@H](C(=O)NCc2ccccc2)NC1)c1ccc2[nH]nc(-c3ccncc3)c2c1 205013411 NITVGZXWRVOTRX-OFNKIYASSA-N 454.534 2.792 0 1 JFAF COc1ccc(C[C@@H]2COCCN2C(=O)c2c(C)cccc2-n2nccn2)cc1-c1ncon1 205630974 UWCQHIQVETWOCJ-GOSISDBHSA-N 460.494 2.718 0 1 JFAF N=C(N)NCCc1ccc(OCc2cccc(COc3ccc(CCNC(=N)N)cc3)c2)cc1 299823044 JRBBXPQWCVQSQQ-UHFFFAOYSA-N 460.582 2.896 0 1 JFAF CC(=O)N1CCC(Cn2c(CC(C)(C)C)nc3cc(S(=O)(=O)C4CN(C)C4)ccc32)CC1 299839124 RSLFNRJPKFNANW-UHFFFAOYSA-N 460.644 2.971 0 1 JFAF C[C@H]1C[C@@H](C)CN(C(=O)c2cnc(N3CCC[C@@H](C(N)=O)C3)nc2-c2ccc([N+](=O)[O-])cc2)C1 299879044 KDUNOMCWHIZCKZ-SOLBZPMBSA-N 466.542 2.872 0 1 JFAF CCCCNS(=O)(=O)c1ccc2[nH]c(-c3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)nc2c1 586946879 QZHRHSASZBDZFB-KRWDZBQOSA-N 492.623 2.766 0 1 JFAF O=C(CNC(=O)OCc1ccccc1)NCc1nc2c(I)cnc(Cl)c2[nH]1 587227236 JSYAYULROBDBJO-UHFFFAOYSA-N 499.696 2.759 0 1 JFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cccc(S(=O)(=O)NCC(=O)O)c2)N1 587841593 RLHDJAYSZAOOOQ-WYRIXSBYSA-N 471.348 2.749 0 1 JFAF Cc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCC(=O)N2CCCC2)n[nH]1 618007427 LMDQPNVAQQRTDV-UHFFFAOYSA-N 454.556 2.561 0 1 JFAF COC(=O)C[C@@H]1C(=O)N(CCc2c[nH]c3ccccc23)C=C[C@]12N[C@H](C(=O)O)Cc1cccc(F)c12 962899990 PBMUILGIZKHIRN-SWGGMNADSA-N 491.519 2.879 0 1 JFAF O=C(CC1([C@H]2CO[C@H]3CCC[C@H]3N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CC[C@@H](CO)C1 1772587621 LMVCUWRFZAVJPD-RZXSNQJFSA-N 483.030 2.662 0 1 JFAF CN1CCN(c2nc(O)c(-c3nc4c(C5CC5)nccc4s3)c(N[C@@H]3CCCNC3)n2)CC1 1772607724 FVWAJCILWQRAOX-OAHLLOKOSA-N 466.615 2.647 0 1 JFAF Cc1cnc(Nc2cccc(N3CCN(C)CC3)c2)nc1-c1cc2c(o1)CCN(S(C)(=O)=O)C2 1857553652 YQAGAYWGILVQCL-UHFFFAOYSA-N 482.610 2.858 0 1 JFAF CC(C)(O)CC[C@H](O)[C@](C)(O)[C@@H]1CC[C@]2(O)C3=CC[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@]12C 2356575326 IZIAPLAYLJFUPO-FMSUTHPQSA-N 466.659 2.675 0 1 JFAF CC(C)CC[C@H](C)[C@@H]1CC[C@H]([C@@H]2C[C@H](CO)[C@@H]3C[C@H](O)[C@H](O)C[C@@]3(CO)C2=O)[C@]1(C)CCO 2356703287 VMZVTDDPYWDWGH-UXJTXFFDSA-N 468.675 2.782 0 1 JFAF COc1ccc(-c2noc(-c3ccc(OC)c(OC)c3OC)c2C(=O)NCCOCCO)cc1 4320549 LESAOLNWWSTYPR-UHFFFAOYSA-N 472.494 2.782 0 1 JFAF O=C(O[C@H]1C[C@@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1CSC(=O)c1ccccc1)c1ccccc1 4804360 AFUDIJVTABHLBY-OTWHNJEPSA-N 470.478 2.762 0 1 JFAF O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CO)OCc1ccccc1 12501255 OACUXIVGLLCILS-ZEQRLZLVSA-N 460.530 2.813 0 1 JFAF in-vivo CCC(=O)Oc1c2c(cc3c1OCO3)[C@@H](c1cc(OC)c(O)c(OC)c1)[C@H]1C(=O)OC[C@@H]1C2 27704832 JBYLDPFBSJPMNH-KNMUDHKVSA-N 456.447 2.931 0 1 JFAF NC(=O)C1(N2CCCCC2)CCN(C(=O)c2ccc3c(=O)n(C4CCCC4)c(S)nc3c2)CC1 33559463 PAFCCPFFKPRIOP-UHFFFAOYSA-N 483.638 2.746 0 1 JFAF CO[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)[C@H](CCC(F)(F)F)N(O)C=O)C(=O)Nc1nccs1 38431794 QLGNVCMFFQTWAL-KBXIAJHMSA-N 482.525 2.822 0 1 JFAF CCOC(=O)c1ccc(NC(=O)[C@H]2CC=NN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1 40393040 PUWBWBPISRPOCZ-FOIQADDNSA-N 476.455 2.766 0 1 JFAF CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3cccc(CN4CCN(C)CC4)c3)nc1-2 42201292 LYRJEVGXXUHVHG-UHFFFAOYSA-N 474.613 2.561 0 1 JFAF COC[C@H]1O[C@H](OCCc2ccccc2)[C@H](NCCN)[C@H](OCc2ccc3ccccc3c2)[C@@H]1O 64415714 UGHKLNGSGPLSMU-QXLMEFJZSA-N 480.605 2.633 0 1 JFAF CC(C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1C(C)C 82237102 RJXKPAAIQGEITK-SFTDATJTSA-N 479.021 2.622 0 1 JFAF C=CC(=O)Nc1nnc(Sc2ncnc3cc(OCCOC)c(OCCOC)cc23)s1 84669867 ZSOVNINWOPDQTQ-UHFFFAOYSA-N 463.541 2.807 0 1 JFAF C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)N3CC[C@@H]4CCCC[C@@H]4C3)CC2)cc1 84730322 UHLAXZLHHGCTPG-RBUKOAKNSA-N 460.600 2.750 0 1 JFAF CC(C)(C)OC(=O)c1ccc(NC(=O)CCCNS(=O)(=O)c2ccc(C(=N)N)cc2)cc1 95566056 GLMBTSVWCFFAAN-UHFFFAOYSA-N 460.556 2.623 0 1 JFAF Cc1cccc(Oc2cc(S(=O)(=O)N3CCC[C@H](n4cc(C)c(=O)[nH]c4=O)C3)ccc2C(=O)O)c1 95590855 HYOKWKXYBOKTDO-KRWDZBQOSA-N 499.545 2.670 0 1 JFAF in-vitro C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCCc3ccncc3)[C@H]2N1CCC(F)(F)F 95881833 GMFBTTQFVVUQAX-PWZRHHMCSA-N 490.526 2.551 0 1 JFAF O=C(NC[C@@H]1CN(c2ccc(N3CCCS3(=O)=O)cc2)C(=O)O1)c1ccc(Cl)s1 113066096 QFFAOYFYUAVBEM-CQSZACIVSA-N 455.945 2.697 0 1 JFAF C[C@@H]1C[C@]2(C)CC(=O)[C@@H]1[C@@H]1C(=O)N(OCCCN3CCN(c4ccccc4F)CC3)C(=O)[C@@H]12 137621739 BSIWBLLWIUFSRD-RSLGMCBOSA-N 457.546 2.506 0 1 JFAF CC1(C)C[C@@H](O)CN(S(=O)(=O)c2ccc(OCc3cc(Cl)ccc3F)cc2)[C@H]1C(=O)NO 166965029 XOODFFUDKRERSH-BEFAXECRSA-N 486.949 2.714 0 1 JFAF CC(C)NCCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)NC12C[C@H]3C[C@@H](CC(NCC(=O)O)(C3)C1)C2 169359436 NXGLEBXBWYBWMR-PXEGVXJSSA-N 494.677 2.930 0 1 JFAF Cc1cc(C(=O)N2CCOC[C@H]2Cc2cc(-n3nccn3)ccc2F)c(-n2nccn2)cc1C 222036852 DPAIDVFQHYLKSX-HXUWFJFHSA-N 461.501 2.688 0 1 JFAF CC1(C)CC(=O)N(CC(=O)N[C@H]2CC[C@H](CNS(C)(=O)=O)CC2)c2ccccc2S1 261144471 NPIAXIMPEGZVCZ-WKILWMFISA-N 453.630 2.518 0 1 JFAF CN1CCN(c2nc(Nc3ccc(-c4nc5ccccc5[nH]4)cc3)nc(N3CCOCC3)n2)CC1 653825843 FIKGOHZXUNZOFM-UHFFFAOYSA-N 471.569 2.747 0 1 JFAF CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@]1(C)CSCC(C)C 961955769 WJVMKDULWQZSIW-NLJOTIRTSA-N 497.661 2.983 0 1 JFAF COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)CNC(=O)c2ccc3occc3c2)cc1OC 1772637288 LBNAPKJCZXZXDR-IBGZPJMESA-N 490.578 2.888 0 1 JFAF COc1cc(OC)c(-c2cn3ccc(N4CC[C@H](NS(C)(=O)=O)C4)cc3n2)cc1Cl 1857586694 GXMUTUMBACMKFO-ZDUSSCGKSA-N 450.948 2.800 0 1 JFAF O=C(O)C[C@H]1CCN(C(=O)c2ccccc2)C[C@H]1CCN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 2356312846 JLDHEAUEPCBLHE-ADHNFCLRSA-N 463.578 2.911 0 1 JFAF CC=C(C)C(=O)O[C@H](C)[C@](C)(O)C(=O)O[C@H](C)[C@H](OC(C)=O)c1cc(OC)c2c(c1)OCO2 2356611156 MGXBHXWLMRDDSL-VSZYNOFESA-N 466.483 2.609 0 1 JFAF C[C@@H]1C[C@@]23C[C@@H]4C(C)(C)[C@]5(C[C@@]4(CN2C1=O)NC3=O)C(=O)Nc1c5ccc2c1C=CC(C)(C)O2 2356717391 QGPWJMZTCLHZLO-JEZILZAYSA-N 461.562 2.986 0 1 JFAF O=C(CCS(=O)(=O)Cc1ccccc1F)NCCN1CCN(c2cccc(Cl)c2)CC1 8814022 ZYAFNVWOBLRSCN-UHFFFAOYSA-N 467.994 2.722 0 1 JFAF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@H](C)C(=O)NCCCOC(C)C)C(=O)[C@@]31C 15955490 OXSDTGQUYNWJJA-OYLFLEFRSA-N 456.543 2.532 0 1 JFAF biogenic O[C@H](COc1[nH]cnc2ncnc1-2)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 22442973 XMGWJCMJPYBAMT-NRFANRHFSA-N 480.519 2.730 0 1 JFAF CCN(CC)C(=O)COc1c(CNCCCNC(=O)C2=CC(C)(C)NC2(C)C)cccc1OC 40503825 AULMFZUQORMRIR-UHFFFAOYSA-N 474.646 2.625 0 1 JFAF CCC(=O)Nc1ccc(N2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(F)c1 72107946 MIJSMEGCJRZLBA-DEOSSOPVSA-N 488.514 2.754 0 1 JFAF CS(=O)(=O)NCCCCCNc1nc(-c2ccn(S(=O)(=O)c3ccccc3)c2)cs1 73158906 APWIBTPOEWJHGI-UHFFFAOYSA-N 468.626 2.980 0 1 JFAF C/C(=C\C(=O)O[C@@H]1C[C@H]2[C@@](O)(CC=C3C[C@@H](O)CC[C@@]32C)[C@@]2(O)CC[C@@](O)([C@@H](C)O)[C@@]12C)C(C)C 84597110 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CCOCCn1cnc2sc(C(=O)Nc3nc(C)c(C(=O)OCC)s3)c(C)c2c1=O 2923283 KXQCJACSPPSBGD-UHFFFAOYSA-N 450.542 2.997 0 3 JFAF O=S(=O)(c1ccc2[nH]c3nc(SCc4ccccc4F)nnc3c2c1)N1CCOCC1 3021728 AQFJRCXMVDQEOL-UHFFFAOYSA-N 459.528 2.958 0 1 JFAF CC[C@H](O)CNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(OC)c(OC)c1OC 4039027 GCYDGGUQNDVPAC-XJABCFGWSA-N 471.554 2.757 0 1 JFAF COc1ccccc1OCCN(CCC(=O)N1CCCOc2c1cnn(C)c2=O)Cc1ccccc1 26720412 ZFELGOISQWHLQY-UHFFFAOYSA-N 492.576 2.876 0 1 JFAF CC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@@H]2[C@H]3[C@H](Br)CC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C 40719144 NLRHSCFIPPYFIR-UBQDBZPZSA-N 495.410 2.748 0 1 JFAF O=C(O)C[C@H](NCCc1nc(C(=O)O)cc2c3ccccc3n(Cc3ccccc3)c12)C(=O)O 45299216 PRBZMGJCQBYYAX-IBGZPJMESA-N 461.474 2.996 0 1 JFAF CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cccc(C)c3)ccc2OC[C@@H](C)NC[C@H]1C 95687659 JVAILNWGWKBMPZ-PNCHPQGNSA-N 475.611 2.889 0 1 JFAF CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3F)cc2OC[C@@H](C)NC[C@H]1C 95692265 DHNAZJFKQHWVTC-ZOCZFRKYSA-N 479.574 2.720 0 1 JFAF CC(=O)N(C)C[C@@H]1Oc2cc(-c3ccc(C)cc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C 95708257 NBOZAYCFOMIYAT-IXFSTUDKSA-N 460.596 2.909 0 1 JFAF O=C(Cc1cccnc1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(/C=C/c4ccccc4)cc3)[C@@H]2C1 95795312 ZAAUORSXPDRDRM-JYUUOCTFSA-N 453.542 2.992 0 1 JFAF COc1ccc(NC(=O)N2CC3(C2)CN(C(C)=O)[C@H](CO)c2[nH]c4cc(OC)ccc4c23)cc1 95796341 UIFOPIDNNYHIHJ-OAQYLSRUSA-N 464.522 2.866 0 1 JFAF O=C(C[C@@H]1CC[C@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1)N1CCC(Cc2ccccc2)CC1 95869034 OQFULMYRVSYSGR-ZKMPZPQNSA-N 486.634 2.745 0 1 JFAF CNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4ccccc4F)cc3C(=O)N2C)O1 95891563 SXWGTBKABPHBON-NYSBEXSLSA-N 455.486 2.595 0 1 JFAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCC3CCCCC3)O[C@@H]1CO2 95892316 BKCWCNYQTBLYDV-IEIRFRATSA-N 487.597 2.739 0 1 JFAF Cn1cnc(S(=O)(=O)NCc2cccc([C@@H](Cc3ccccc3)CN3CCOCC3)c2)c1 114240796 DMKZOFYTZBUHGZ-QHCPKHFHSA-N 454.596 2.557 0 1 JFAF COc1cc([C@@H]2Oc3cc([C@H]4Oc5cc(O)ccc5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O 169356426 DJYRUUQZIIMKQH-DDKRZIBASA-N 466.442 2.657 0 1 JFAF CN[C@@H](C)C(=O)N[C@H]1COc2ccccc2N(Cc2c(OC)ccc3cc(C(=O)O)ccc23)C1=O 208193240 FXWNXUAVASQHNP-YWZLYKJASA-N 477.517 2.565 0 1 JFAF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)N[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1 253696139 DMBLNHFHTQZFLY-OSJUGRPPSA-N 475.582 2.526 0 1 JFAF COc1ccc(CCCC(=O)N2C[C@H](OCc3ccccc3)C[C@H]2C(=O)NC[C@H](C)O)cc1OC 299885274 VFFYHYPTJZRDMI-PMOQBDJRSA-N 484.593 2.710 0 1 JFAF COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(-c4ccc(N)c(N)c4)cc3[nH]2)[C@@H](C)O)cc1 586934320 FUZYRIMUAVIYAY-DMZKTXOQSA-N 467.551 2.803 0 1 JFAF CS(=O)(=O)N1CCc2c(ccc(-c3nc4cccc(I)c4[nH]3)c2N)C1 586955664 RNWXKWNBLDRQBO-UHFFFAOYSA-N 468.320 2.734 0 1 JFAF COc1cccc(N2CC[C@@H]3CN(CCCSc4nnc(-c5cnccn5)n4C)C[C@@H]32)c1 653725039 RARLPFKZTJRIOM-UTKZUKDTSA-N 451.600 2.974 0 1 JFAF CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)OC(C)(C)C 1857557636 MPOVOZSRJRSWHB-UHFFFAOYSA-N 499.572 2.836 0 1 JFAF C[C@@H](Oc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1O)c1cnc(=NCCO)[nH]c1 1857590593 HBROAFVMEWMRHR-GJRQGDOSSA-N 495.355 2.577 0 1 JFAF COc1ccc(-c2nc(N)c3ncn([C@@H]4O[C@H](COCc5ccccc5)[C@@H](O)[C@@H]4F)c3n2)cc1 1857753788 ABCHUJBVWHHIGN-DSPLJNTKSA-N 465.485 2.897 0 1 JFAF CC1=C[C@H](CNS(=O)(=O)c2ccccc2)[C@@H](C(C)C)C[C@H]1CC(=O)NCCN1CCOCC1 2356309792 NLWPNVZRCUPTNL-WMTXJRDZSA-N 477.671 2.658 0 1 JFAF COc1ccc(C=Cc2ccc3c(c2)C(=O)N2CC[C@@H](NC(=O)CSC)[C@@H]2C(=O)N3)cc1 2356317118 QMNSVDVLNPYTOO-IFMALSPDSA-N 451.548 2.880 0 1 JFAF CC=C(C)C(=O)O[C@H](c1cc(OC)c2c(c1)OCO2)[C@H](C)OC(=O)[C@@](C)(O)[C@@H](C)OC(C)=O 2356420700 KMSUZYPTBOBWED-YDSUOOOFSA-N 466.483 2.609 0 1 JFAF CC(C)[C@H](O)[C@@H](O)C[C@H](C)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 2356486673 ZYBNFYWETRVGHU-FBYAOVAQSA-N 466.659 2.531 0 1 JFAF C[C@@H]1C[C@@]23C[C@@H]4C(C)(C)[C@]5(C[C@@]4(CN2C1=O)NC3=O)C(=O)Nc1c5ccc2c1OC=CC(C)(C)O2 2356581223 PEVZJUJQPWJAGG-DDFWIELOSA-N 477.561 2.866 0 1 JFAF O=c1nc(C2CCN(S(=O)(=O)c3ccccc3)CC2)nc2n(Cc3cccc(Cl)c3)[nH]nc1-2 103743723 NOVABYVCTRPSGO-UHFFFAOYSA-N 484.969 2.736 0 3 JFAF CCOC(=O)[C@]12CCCC3=C1N(CCC3)C(=O)[C@@H](CC(=O)N1CCN(C(=O)c3ccco3)CC1)C2 201483039 SRAJLXPERQXQMA-SIBVEZHUSA-N 483.565 2.584 0 3 JFAF O=C(Oc1ccccc1)Oc1ccc(-c2cn3c(O)c4ncn(COCCO)c4nc3n2)cc1 3626348 GGTSHLJCAHRFAA-UHFFFAOYSA-N 461.434 2.996 0 1 JFAF COc1ccccc1N1CCN(Cc2nc3c(C(=O)N[C@H]4CN5CCC4CC5)cccc3[nH]2)CC1 13539204 GYNQDPKLUSCYBD-QFIPXVFZSA-N 474.609 2.718 0 1 JFAF O=C1Nc2ccc(-c3ccc4c(c3)OCO4)cc2C(=O)N2C[C@H](NS(=O)(=O)c3cccs3)C[C@H]12 25173523 YNBJCIWOBKZCFP-CRAIPNDOSA-N 497.554 2.658 0 1 JFAF biogenic COc1cc(OC)cc(C(=O)N(C)CCCN(C)c2nc(N)c3cc(OC)c(OC)cc3n2)c1 26502531 SDGCLCIYZHAOPO-UHFFFAOYSA-N 469.542 2.845 0 1 JFAF O=C(CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCCC3)cc21)NCc1ccc(F)cc1 34855417 IQEWOFJEPVAIMK-UHFFFAOYSA-N 477.583 2.755 0 1 JFAF COc1cc(SC)ccc1C(=O)N[C@@H]1CCN2C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)[C@@H]2C1 36356398 UOTLIECMUVFCPQ-AHRSYUTCSA-N 488.009 2.901 0 1 JFAF biogenic C[C@@H]1COc2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 40620731 JRRWICLVCJHDBO-CQSZACIVSA-N 481.480 2.843 0 1 JFAF Cc1cc(C)c2c(c1)C(=O)N([C@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@@H](CC(C)C)C(=O)N2 82165248 SFNMOINEBUYBRE-PKTZIBPZSA-N 486.657 2.976 0 1 JFAF COc1cccc(CO[C@H]2C[C@@H](C(=O)NCCO)N(C(=O)c3c(-c4ccccc4)noc3C)C2)c1 82214019 SNWIHRFOUDOJMB-VXKWHMMOSA-N 479.533 2.567 0 1 JFAF CSc1ncccc1C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)NC[C@H](C)O 82218748 XJXUDGPBVKEKSC-CUWPLCDZSA-N 457.596 2.533 0 1 JFAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)NC(C)C)CC31CN(C(=O)NC2CCCC2)C1 95664174 UYRPQRYYFBHSEX-HXUWFJFHSA-N 469.586 2.849 0 1 JFAF CCCNC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)C1CC1)C[C@H](C)[C@H](OC)CN(C)C2=O 95679507 XUURLFLPAVFSEL-PNLZDCPESA-N 474.602 2.961 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc4c(c3)OCO4)ccc2OC[C@@H](C)NC[C@@H]1C 95691559 WNEJENAGGFCDCH-NXHTTZLHSA-N 469.538 2.761 0 1 JFAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccncc3)cnc2O[C@@H]1CN(C)C(=O)NC1CCCC1 95729852 PJWNFWGAMQWGLI-IUKKYPGJSA-N 481.597 2.948 0 1 JFAF Cn1cnc(S(=O)(=O)N2CCCCN3[C@H](CO)[C@@H](c4ccc(-c5ccccc5)cc4)[C@H]3C2)c1 95874132 GJBZMAULFKEDFQ-OYRHQHFDSA-N 466.607 2.701 0 1 JFAF CCNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3C(=O)N2C)O1 95888294 XRADVZUPMFTAIH-LTMIRXACSA-N 495.532 2.574 0 1 JFAF O=S(=O)(N[C@H]1CC[C@@H](CCn2cc(-c3ccc(F)cc3)nn2)O[C@@H]1CO)c1ccccc1F 95905492 PJULHSGMQWRVAA-HFSMHLIXSA-N 478.521 2.500 0 1 JFAF O=C(C[C@@H]1CC[C@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H](CO)O1)NCc1ccccn1 95907432 FVTUPQNTNQHFPA-GBESFXJTSA-N 466.460 2.837 0 1 JFAF COc1cc(O)c2c(c1)O[C@H](c1ccc3c(c1)O[C@H](CO)[C@@H](c1ccc(O)c(OC)c1)O3)[C@@H](O)C2=O 96908590 MYYFXVDERGWZEA-GGLXGSTNSA-N 496.468 2.666 0 1 JFAF CN(C)S(=O)(=O)N1CCN(c2ccc3c(c2)C(C)(C)c2c(c4ccc(C#N)cc4n2C)C3=O)CC1 114801259 GTFKAPMXMKAGQA-UHFFFAOYSA-N 491.617 2.849 0 1 JFAF CCOC(=O)CCC(=O)c1ccc(-c2cc3ncn(C)c(=O)c3c(N[C@@H]3CCOC3)n2)cc1 115624499 ZESAJGCNJHATJP-QGZVFWFLSA-N 450.495 2.722 0 1 JFAF O=C1C(=O)N(C[C@H](CO)N[C@@H]2C(=O)N(C3CCCCC3)[C@@H]2/C=C/c2ccccc2)c2ccc(F)cc21 169328178 IFNHARQZAQPFRG-GDQJSGJBSA-N 491.563 2.931 0 1 JFAF O=C(N[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)N[C@@H](CCc1ccccc1)C(=O)CO)OCc1ccccc1 261074898 ASQLHHFYZKKBHM-XJBUMPMFSA-N 462.546 2.783 0 1 JFAF O=C(NC[C@H]1CCCO1)[C@@H]1C[C@@H](O)CN1c1nc(-c2ccc(I)cc2)cs1 299873693 AEIWBBOSXDVBAA-INMHGKMJSA-N 499.374 2.650 0 1 JFAF CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc3c(cc2[nH]1)OCCCO3 586938905 XPIPWOQKVFSFNT-OAHLLOKOSA-N 499.998 2.832 0 1 JFAF NS(=O)(=O)c1ccc(F)c(-c2nc3c(Br)cnc(Br)c3[nH]2)c1 587142168 MBXJEGVVQJFJBJ-UHFFFAOYSA-N 450.087 2.936 0 1 JFAF CC(C)(C)OC(=O)Nc1ccccc1OCC(=O)NC[C@@H](O)CN1CCc2ccccc2C1 1772630929 GSTAEAWMGXSEPE-HXUWFJFHSA-N 455.555 2.948 0 1 JFAF O=S(=O)(NC[C@H]1C[C@H]2CCN1C[C@H]2CN1CCN(c2ccc(F)cc2)CC1)c1ccccc1 2356545102 DSFMGTKQRYZMAQ-PQNGQFLHSA-N 472.630 2.637 0 1 JFAF Cc1ccc(S(=O)(=O)NC[C@@H]2O[C@@H](Cc3cc(-c4cccc(O)c4)on3)CC[C@H]2O)cc1 2356755147 KNJZMVKKJZOMEV-LSWJPFSZSA-N 458.536 2.785 0 1 JFAF NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@H]2CC(c3ccc4c(c3)OCO4)=NO2)cc1 13489891 KVNRMWQBWMMTMZ-OAQYLSRUSA-N 465.487 2.861 0 1 JFAF C[C@@H](C[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cccc(Cl)c2C1=O)c1ccccc1 82237204 NLPDHGSTSNNQME-AVRDEDQJSA-N 499.011 2.745 0 1 JFAF O=C(c1ccccc1)N1CCN(C(=O)c2cc(Cc3nnc(O)c4c3NCCC4)ccc2F)CC1 84689725 SXXZJCHRUKKCEB-UHFFFAOYSA-N 475.524 2.868 0 1 JFAF Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(cccc3N(C)C)C(=O)N([C@@H](C)CO)C[C@H]2C)cc1 95599669 ANXKOFDVDMSSFK-SELNLUPBSA-N 489.638 2.602 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)CC(F)(F)F)cc2OC[C@H](C)N(C(C)=O)C[C@@H]1C 95796361 USTCBVGRAUEJIL-CKFHNAJUSA-N 473.492 2.930 0 1 JFAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)Nc3ccccc3)O[C@@H]1CO2 95888524 PNZDZWMSJCNFKQ-SYYKKAFVSA-N 467.522 2.681 0 1 JFAF O=C(Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCOCC3)O[C@@H](CO)[C@H]1O2)Nc1ccccc1F 95902039 RREKHFLFIWGNNG-SDZNXMPUSA-N 485.512 2.713 0 1 JFAF CCOC(=O)Cn1ncc2c(Nc3ccc(NS(=O)(=O)c4ccccc4)cc3)ncnc21 96914183 LJXZQADSKWVQLB-UHFFFAOYSA-N 452.496 2.934 0 1 JFAF COc1ccc2nccc(NC(=O)[C@]3(O)CC[C@@H](NCc4ccc5c(c4)OCCO5)CC3)c2n1 101459060 NXOSGVGDRMPYMU-CKQQTVSASA-N 464.522 2.812 0 1 JFAF C[C@H]1Cc2c(Br)cccc2N1C(=O)Cc1nc(N2CCOCC2)sc1C(=O)O 103240873 KAKATSTZIXKFNX-NSHDSACASA-N 466.357 2.961 0 1 JFAF CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2CN2CCOCC2)n2c1COCC2)c1ccccc1 146093817 ZZLWRROKJPRAHK-FYYLOGMGSA-N 480.609 2.836 0 1 JFAF O=[N+]([O-])c1ccc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(N4CCNCC4)cc3)n2)nc1 166871428 AWIDTLMEVPVGTH-UHFFFAOYSA-N 486.540 2.566 0 1 JFAF CNC(=O)c1nc([C@H]2CCCO2)ccc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1 169701799 LTPSEOSXQXIPGK-GOSISDBHSA-N 460.498 2.746 0 1 JFAF COCc1c(-c2cc3cc(C)cc(OC)c3s2)c2c(N)ncnn2c1CN[C@@H]1CCNC1=O 207338268 MYXTXIOMDRUZGP-OAHLLOKOSA-N 466.567 2.635 0 1 JFAF CC1=C(C)C(=O)O[C@@H]([C@@](C)(O)[C@]2(O)CC[C@]3(O)[C@H]4C[C@@H]5O[C@@]56CCCC(=O)[C@]6(C)[C@@H]4CC[C@@]32C)C1 257502603 OILCCDVXJXTPHF-CAYYIASSSA-N 488.621 2.978 0 1 JFAF endogenous,in-man CS(=O)(=O)c1ccc(-c2cnc3ccc(-c4cccc(S(=O)(=O)C5CC5)c4)nn23)cn1 299830604 IQSXWMVAJPEZPT-UHFFFAOYSA-N 454.533 2.798 0 1 JFAF CC(=O)OC[C@]12C[C@H](O)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](Cc3cc4c5c(cccc5n3)CC4)[C@@]2(C)[C@@]12CO2 587215862 OMLBXGVXWHVGDS-UNNOUBPQSA-N 491.584 2.670 0 1 JFAF CCOC(=O)[C@H]([C@@H]1CCS(=O)(=O)C1)[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587613922 QENOPGAYLBEIEH-BUFVEUBRSA-N 460.504 2.727 0 1 JFAF COC(=O)C(=O)C[C@]1(c2c(C)nn(C(C)C)c2C)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962971224 HEKOZCHLDCZXKE-OYHNWAKOSA-N 483.899 2.987 0 1 JFAF CN(C)c1nc(=Nc2ccc(Cl)c(Cl)c2)nc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)[nH]1 1857610486 RUIDIXNBXJRQGS-UHFFFAOYSA-N 497.368 2.701 0 1 JFAF Cn1nc(C(=O)N[C@H]2CC[C@H](O)CC2)c2cc(NCc3cc(F)c(F)cc3S(C)(=O)=O)ccc21 1911584070 SIDMTYKVOSBINB-KOMQPUFPSA-N 492.548 2.900 0 1 JFAF COc1cc(C=CC(=O)NCCCCNCCCNC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O 2356745962 IGHVUFYLAJSILE-UHFFFAOYSA-N 497.592 2.834 0 1 JFAF CC1(C)C[C@@H](NC(=O)Cc2ccccc2)[C@@]2(CCC(=O)NCCN3CCOCC3)CC[C@](C)(O)C[C@@H]12 2356839446 LUOAKEMZYMZEOM-YZUKIZEGSA-N 499.696 2.910 0 1 JFAF COc1ccc(N(CC(=O)Nc2cccc(C(=O)O)c2)S(=O)(=O)c2c(C)noc2C)cc1 4099896 CMEJJRSJLCBMIP-UHFFFAOYSA-N 459.480 2.832 0 3 JFAF COc1cccc(CNC(=O)[C@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)c2cccc(F)c2)c1 198623888 RHUGJCNHXZJGOG-FGZHOGPDSA-N 453.514 2.746 0 3 JFAF COc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCCOCCO)c(OC)c1OC 4205742 MNDQTVOTQBZOAY-AZUAARDMSA-N 478.929 2.583 0 1 JFAF CCOC(=O)CC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)OCC 6002358 YCHJBXHLWNTRGE-FCHUYYIVSA-N 484.549 2.915 0 1 JFAF COc1cccc2c(C(=O)N[C@@H](Cc3ccccc3)C(=O)N(C)C)c(C)n(CCN3CCOCC3)c12 13817383 KTOMADGCSAENKS-QHCPKHFHSA-N 492.620 2.720 0 1 JFAF CC(=O)O[C@H]1C[C@H]2[C@@](C)(CO)[C@@H](O)CC[C@]2(C)[C@@H]2[C@@H](O)c3c(cc(-c4cccnc4)oc3=O)O[C@]12C 26640919 VEVRHRCWDFOGJW-BRYOCIRTSA-N 499.560 2.614 0 1 JFAF CCC[C@@H](N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)P(=O)(O)O 28254470 LGRFWMSHOJICKW-FHWLQOOXSA-N 453.476 2.588 0 1 JFAF COc1ccccc1-n1c(=O)[nH]c2cc(C(=O)NCCCN3CCCC[C@H]3C)ccc2c1=O 28640743 AQEXRNCWNJOUHF-QGZVFWFLSA-N 450.539 2.682 0 1 JFAF CC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NC[C@H](O)c1ccccc1 34803093 CZZWUFZBGQIPTE-ZLNRFVROSA-N 497.592 2.641 0 1 JFAF N[C@@H](Cc1nc(-c2ccc(F)cn2)no1)C(=O)NC1=C(C(=O)O)C[C@@H](c2cc(F)cc(F)c2)CC1 49037426 HBYNOPHXXILWRU-GTNSWQLSSA-N 487.438 2.841 0 1 JFAF Cc1ccc(-c2nc(C(=O)N[C@@H](COCc3ccccc3)C(=O)N3CCCNCC3)co2)cc1 82074430 KLZRQOVCIZOZTQ-QHCPKHFHSA-N 462.550 2.787 0 1 JFAF CCOC(=O)N1CCC(NC(=O)[C@H](Cc2c[nH]cn2)Nc2nc(-c3ccc(O)cc3)cs2)CC1 82193872 MQLTUJVQNUGELT-IBGZPJMESA-N 484.582 2.999 0 1 JFAF O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@@H]2[C@@H](CO)O1)NC1CCCCC1 95899704 SKPVLLBPTIBHRK-VUHNXCBZSA-N 472.582 2.885 0 1 JFAF CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)[C@@H]1C(=O)OCC(=O)N1CCc2ccccc2C1 101467162 HTHQMBZQXUCNSA-HFEWCJDKSA-N 470.522 2.848 0 1 JFAF CC(C)(C)c1nc(-n2ccc(=O)[nH]c2=O)c2ccc(-c3ccc(NS(C)(=O)=O)cc3)cc2n1 103268751 VQDSLPHXKJTIEC-UHFFFAOYSA-N 465.535 2.805 0 1 JFAF NC(=O)n1cc(CC(=O)N2[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@@]3(CO)C[C@@H]23)c2ccccc21 148179356 QRIFYUYORFAIKH-DFIYOIEZSA-N 498.942 2.571 0 1 JFAF Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2ccccc2)[C@H](CN)CC3)c1 205036488 INFCTZYUTXCIPI-RBBKRZOGSA-N 454.596 2.625 0 1 JFAF Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@H](N)[C@]2(CCO2)CC1 209098150 XSGMTEFIPWCDQC-OYHNWAKOSA-N 489.552 2.743 0 1 JFAF Cc1cc2c(-c3cncnc3)cnc(N[C@@H]3CCNC[C@H]3OCC3CCOCC3)c2nc1O 473092059 RQSLDPMPQMDGDW-NHCUHLMSSA-N 450.543 2.686 0 1 JFAF COC(=O)C[C@H]1C(=O)N(CCc2ccccc2)C=C[C@@]12NCCc1ccc(C(=O)N(C)C)cc12 962928030 GIIDFLBQXHXBHF-HOFKKMOUSA-N 461.562 2.507 0 1 JFAF COc1cc2c(cc1OC)[C@](C)(c1csc(NC(=O)[C@@H](C)N)n1)N(C(=O)c1ccccc1N)CC2 963139988 LZZGZUXUOQYEML-DLUDVSRJSA-N 495.605 2.990 0 1 JFAF O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2[C@@H](c2c[nH]c3cnccc23)N1 963689082 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O=C1CCN(c2ncc(C(F)(F)F)c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)n2)CC1 58650199 MYIILBMNTUDZDH-UHFFFAOYSA-N 455.396 2.713 0 1 JFAF in-vitro COCC(=O)N[C@@H]1CCN(c2nc(NCCc3ccc(OC)cc3)c3cc(OC)c(OC)cc3n2)C1 82119187 CFMPQKMVPCPNRY-GOSISDBHSA-N 495.580 2.652 0 1 JFAF COc1ccc2c(c1)c(CC(=O)NCCN(C)C)c(C)n2C(=O)c1cc(OC)c(OC)c(OC)c1 84731231 FVSFFDCRNOENKQ-UHFFFAOYSA-N 483.565 2.893 0 1 JFAF CC(C)(C)OC(=O)c1cccc(NC(=O)CCCNS(=O)(=O)c2cccc(C(=N)N)c2)c1 95565805 UZIPHCYEINZCDP-UHFFFAOYSA-N 460.556 2.623 0 1 JFAF O=S(=O)(c1ccccc1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2Cc1ccc2c(c1)OCO2 95602704 LSXOOOLAVAMWIZ-SGIRGMQISA-N 464.543 2.953 0 1 JFAF CCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@H]1C 95686936 OLOVARLONDNZHC-MCFFVMPBSA-N 486.569 2.978 0 1 JFAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)c1cnccn1)[C@@H](C)CO2 95689527 BHMAENWMFITTIK-IUKKYPGJSA-N 497.596 2.862 0 1 JFAF CNC[C@@H]1Oc2c(NC(=O)c3nc4ccccc4s3)cccc2C(=O)N([C@H](C)CO)C[C@H]1C 95862215 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COc1ccc2ncc(CN3CCN(C(=O)C4CC4)CC3)c(N3CCC4(CC3)OCCO4)c2c1 1857754075 JSWDZRRIXQFWQI-UHFFFAOYSA-N 466.582 2.641 0 1 JFAF CCOC(=O)c1sc2nc(CC(=O)OC)nc(N3CCN(c4ccccn4)CC3)c2c1C 4111203 XSYSTIUWUOLSLO-UHFFFAOYSA-N 455.540 2.614 0 3 JFAF CCOc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)NCCN1CCOCC1 769356 HRLRHVORPQGTTH-ZCYQVOJMSA-N 466.582 2.692 0 1 JFAF CCOC(=O)c1ccc(-c2[nH]nc3c2C(=O)c2c(NC(=O)NN4CCN(C)CC4)cccc2-3)s1 13588757 DTJUDRSFSYHFMO-UHFFFAOYSA-N 480.550 2.810 0 1 JFAF O=C1Nc2ccc(-c3cccc(C(F)(F)F)c3)cc2C(=O)N2CCN(C(=O)[C@H]3CCCN3)C[C@H]12 25208178 SXBKZUDARYHBLE-WOJBJXKFSA-N 472.467 2.730 0 1 JFAF biogenic CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)N[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)C(C)(C)CCC1 26247406 DMBLNHFHTQZFLY-YCGRWJIRSA-N 475.582 2.526 0 1 JFAF COc1cc2nc(N3CCN(S(=O)(=O)c4ccc(C(F)(F)F)cc4)CC3)nc(N)c2cc1OC 28455921 ZJSFARJDRDWAHW-UHFFFAOYSA-N 497.499 2.759 0 1 JFAF CCN1C(=O)C[C@]2(CCCN(C3CCN(C(=O)c4c(NC(N)=O)sc5ccccc45)CC3)C2)C1=O 34946606 IAFFCLRJGRDXQR-VWLOTQADSA-N 497.621 2.858 0 1 JFAF CCCNC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)NCc3ccco3)[C@H](O)CC[C@H]2[C@]1(C)CO 43553862 JURATYQCDVFJTQ-ZWALLPKMSA-N 450.576 2.977 0 1 JFAF biogenic CN(C)CCNC(=O)c1ccc2c(c1)C[C@H](c1nc3ccc(-c4ccnc(N)n4)cc3[nH]1)CO2 49112688 APQNRMQVBVAKHO-SFHVURJKSA-N 457.538 2.612 0 1 JFAF COc1ccc([C@@H](CC(=O)O)NC(=O)CCCC(=O)Nc2ccc3c(c2)CNCC3)cc1OC 62224189 XCCYPPSXRJPKCE-HXUWFJFHSA-N 469.538 2.791 0 1 JFAF COc1ccc(C(=O)C2CCN([C@@H]3CN(C(=O)c4ccc(OC)cc4)CC[C@H]3O)CC2)cc1 84653702 FQRQEVYQICGIQQ-DNQXCXABSA-N 452.551 2.874 0 1 JFAF O=C(Nc1cccc(F)c1)N[C@@H]1CC[C@H](CCNS(=O)(=O)c2cccc(Cl)c2)O[C@@H]1CO 95677970 FXPAFMKRDBMTQM-MISYRCLQSA-N 485.965 2.878 0 1 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccncc3)cnc2O[C@@H]1CN(C)C(=O)C1CCC1 95701374 OGTSJSSKCCFVDH-DRSNIGMVSA-N 452.555 2.622 0 1 JFAF CCC(=O)N(C)C[C@H]1Oc2ncc(-c3ccccc3OC)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95702923 JNOJTRZPKIPNBL-DRSNIGMVSA-N 455.555 2.846 0 1 JFAF COc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(S(=O)(=O)c5cn(C)cn5)C[C@@H]34)cc2)c1 95874747 BOMTVDPHMHLCLA-GSLIJJQTSA-N 496.633 2.709 0 1 JFAF COc1ccccc1CNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccccc2)O1 95884961 KHVVARGQEBVRBN-NXYDZRKXSA-N 483.565 2.543 0 1 JFAF C[C@H](C(=O)N[C@@H]1[C@H]2CC3C[C@@H]1C[C@@](O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 100066015 RSIROJJHJFVYIR-KABYABILSA-N 452.521 2.667 0 1 JFAF CC1(C)O[C@@H](CC(=O)O)[C@]23CO[C@H](C(=O)[C@]4(C)[C@@H]2CC[C@@]2(C)[C@H](c5ccoc5)OC(=O)[C@@H]5O[C@]524)[C@@H]13 169297844 WCUZRQHRKOLHQW-SMSVFAOOSA-N 486.517 2.674 0 1 JFAF Cc1ccc(Cn2cc(CN(C)C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)nn2)cc1 169322793 NYGDHYZXRBGCMG-QHCPKHFHSA-N 453.497 2.524 0 1 JFAF CN(C(=O)CO)[C@@H]1CCN(Cc2cnc3cc(Oc4ccc(-c5ccn[nH]5)cn4)ccc3c2)C1 215843080 GCZZTAIYOQHIMB-HXUWFJFHSA-N 458.522 2.837 0 1 JFAF CC1=C[C@@H](C)C[C@@H](O)C=CCCC=CC(=O)O[C@@H]1[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1 299806602 BZFCGQGIUASCRY-FHIRDOFZSA-N 475.582 2.537 0 1 JFAF CCCN1C(=O)N[C@]2(O)[C@]3(N[C@@H](C)Cc4ccc(F)c(Br)c43)c3ccccc3[C@]12O 587769260 ADZOMFSUAKDAIB-XYJYIUQHSA-N 476.346 2.649 0 1 JFAF O=C(O)c1ccc(-c2ccc([C@H]3c4[nH]cnc4C[C@H]4C(=O)N5CCC[C@H]5C(=O)N43)cc2)cc1F 963219672 TXHDGSDEDKXLOB-ONTIZHBOSA-N 460.465 2.761 0 1 JFAF Cc1nc2c(OCc3c(F)cccc3F)cccn2c1C(=O)N[C@](C)(CO)c1ncccn1 1772571518 KXQNGCVSDYOEBF-HSZRJFAPSA-N 453.449 2.927 0 1 JFAF COc1ccc(CNc2nc(N3C[C@H]4C[C@H]4C3)ncc2C(=O)N[C@H]2CC[C@H](O)CC2)cc1C 1772653161 IEZYPHZUBOUHML-SOIMTFEMSA-N 451.571 2.895 0 1 JFAF Cc1cc(N2C[C@H](c3nnc(S)n3-c3ccccc3)CC2=O)c(Cl)c(C)c1S(N)(=O)=O 1857592159 PLTYBLRPHNEJIZ-CYBMUJFWSA-N 477.999 2.994 0 1 JFAF COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N[C@H](C)CN(C)C)c(OC)c1OC 4038849 JHUOCABBMJBLOZ-VZPUWSDOSA-N 484.597 2.937 0 1 JFAF CC1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3CC(=O)N[C@H](C)c2ccccc2)CC1 8599554 FBGRWTRNJRSBTF-QGZVFWFLSA-N 457.552 2.893 0 1 JFAF COc1cc(NC(=O)O[C@@H]2CO[C@H]3[C@@H](n4nnnc4SC4CCCC4)CO[C@H]32)cc(OC)c1 25422274 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CNS(=O)(=O)CC(=O)N1C[C@H]2C=C(c3cc4c(-c5cc(F)ccc5OC)ccnc4[nH]3)C[C@H]2C1 226055506 YFALHHVRZCFZLP-CVEARBPZSA-N 484.553 2.789 0 1 JFAF CC(=O)OC[C@H](O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)[C@]1(C)CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@@]2(C)O1 238752558 GGSPDNHJIMTLKQ-IFXJCNIFSA-N 498.657 2.944 0 1 JFAF O=C1[C@@H]2[C@H]3CC[C@@H]([C@@H]4CC[C@H]34)[C@H]2C(=O)N1CCCCN1CCN(c2nccnc2Cl)CC1 253669593 GNVHTRWGQROSFM-GNVSMLMZSA-N 458.006 2.699 0 1 JFAF C[C@H](Nc1ccc(Cl)cc1)c1cc(C(=O)NCCN(C)C)cn2c(=O)cc(N3CCOCC3)nc12 299835863 YXYLJVDEKYPHBA-KRWDZBQOSA-N 499.015 2.649 0 1 JFAF Cn1nc(C(=O)O)c(I)c1-c1nc2c(I)cccc2[nH]1 587180099 LWWZYOMCDPMIHO-UHFFFAOYSA-N 494.030 2.871 0 1 JFAF COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CCCOCC5)cc4)C3)o2)cc1 653739200 YJQKVKQPRXATHT-UHFFFAOYSA-N 464.522 2.871 0 1 JFAF COC[C@H](C)n1c(-c2cn3c(C)nnc3c(NC(C)C)n2)nc2cnc(N3CCOCC3)cc21 1772571128 AEEXJJYJONSCAE-HNNXBMFYSA-N 465.562 2.709 0 1 JFAF NC(=O)c1cccc2c(=NCc3c(F)cccc3C(F)(F)F)[nH]c(=NCc3cnco3)[nH]c12 1857756237 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0 1 JFAF Cn1cnc(S(=O)(=O)N[C@@H]2Cc3cc(-c4ccccc4)ccc3N(Cc3cncn3C)C2)c1 28821884 KCQYCWYGGYWFMJ-OAQYLSRUSA-N 462.579 2.730 0 1 JFAF C=C(OC(C)=O)c1cc(C)c2c(c1)CO[P@@](=O)(OC[C@@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)O2 40873904 XGIPFMQEQFMNNI-DTYRLCEBSA-N 490.405 2.875 0 1 JFAF CNC(=O)/C=C(\c1ccc(OC)cc1)c1ccc2nc(NCC(=O)NC)c(-c3ccc(F)cc3)n2n1 40914189 HZKWFZIITVRQLK-XSFVSMFZSA-N 488.523 2.880 0 1 JFAF C[C@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)N3CCS(=O)(=O)CC3)cc2)cc1 43074949 WUKAZLUXSULUEP-IBGZPJMESA-N 462.637 2.800 0 1 JFAF CNC[C@H]1Oc2ccc(NC(=O)Nc3ccc(OC)cc3)cc2CC(=O)N([C@H](C)CO)C[C@H]1C 95820780 RQWJWORVZYGQGA-SEPYTNNBSA-N 470.570 2.708 0 1 JFAF CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1ccncc1)O2 95856255 SYLPPWKUYZQBCS-YDIMBITNSA-N 483.613 2.964 0 1 JFAF O=S(=O)(Cc1ccccc1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4cncnc4)cc3)[C@H]2C1 95874044 SIGFYHWFSRKDPL-CYXNTTPDSA-N 478.618 2.898 0 1 JFAF COc1ccccc1-c1ccc2c(c1)[C@H]1[C@H](CCN1S(=O)(=O)c1cn(C)cn1)[C@@H](CO)N2 95878270 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RDJHTLXUVSESGU-UHFFFAOYSA-N 457.049 2.725 0 1 JFAF COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(C4(CN5CCCC5=O)CC4)cc2)CC3)cc1 40980863 YKWXBMHCOOWDIS-UHFFFAOYSA-N 499.571 2.837 0 1 JFAF COc1ccc2ncc(F)c(CCN3CC[C@H](NCc4cc5c(s4)CCCN5)[C@H](O)C3)c2n1 45324171 DREYGDJWAFTMIL-GHTZIAJQSA-N 471.602 2.965 0 1 JFAF CC(C)n1cc(C(=O)c2cncc(N[C@@H]3CNC[C@@H]3c3ccc(F)cc3)n2)c2c(N)ncnc21 73222429 RXQBATCWIIRYFZ-SJLPKXTDSA-N 460.517 2.922 0 1 JFAF NC(=O)[C@H]1CCCN(c2ncc(C(=O)NCc3ccc4c(c3)OCO4)c(-c3ccc(F)cc3)n2)C1 82140038 UGTUJXPEZHRZME-KRWDZBQOSA-N 477.496 2.643 0 1 JFAF C[C@@H]1N[C@H](C2CCC(CCCCC[C@](O)(CN[C@H](C)CCO)CC(=O)O)CC2)CC[C@H]1O 85488168 GZXNDIYADJJADM-ZEFXOUSMSA-N 456.668 2.811 0 1 JFAF biogenic,in-vitro Cc1nc(N)nc2c1cc(-c1cnc3ccccc3c1)c(=O)n2[C@H]1CC[C@H](OCC(N)=O)CC1 101675208 GRHRLQVZBUMCGW-HDICACEKSA-N 458.522 2.883 0 1 JFAF Cc1nn(-c2ccccc2)c(O)c1[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccccc1 104098645 CAZCRJLFFCKINR-QFIPXVFZSA-N 483.406 2.526 0 1 JFAF O=C(NCc1ccc(S(=O)(=O)c2cncc(C(F)(F)F)c2)cn1)c1ccc2nccn2c1 205978420 WMSLIJGHLPIENY-UHFFFAOYSA-N 461.425 2.906 0 1 JFAF C/C=C(/C)C(=O)O[C@@H]1C[C@H]2C[C@@H](OC(=O)/C=C(\C)C(=O)O[C@H]3C[C@@H]4CC[C@H](C3)N4C)C[C@@H]1N2C 238736544 CNZQGLUNWSBMAN-CAILFPPNSA-N 474.598 2.757 0 1 JFAF C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NC[C@@H](O)c1ccccc1 299875870 DPXGAMOVUBVLSR-DHCFKKEASA-N 452.551 2.997 0 1 JFAF CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)N[C@H](C)CN(C)C 299883311 RCIHCTXURGZMSM-LMIFWLCCSA-N 484.509 2.880 0 1 JFAF COC(=O)CCS(=O)(=O)CC[C@]1(C)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963164995 AZZKSJBKCLBFML-PBHICJAKSA-N 471.881 2.541 0 1 JFAF CN=c1ncc(COc2cc(/C=C3\SC(=O)N(C)C3=O)c(Br)c(F)c2O)c[nH]1 1857567920 OBZBTAGYMSBUGD-WCIBSUBMSA-N 469.292 2.793 0 1 JFAF CC=C(C)C(=O)O[C@@H]1CC[C@]2(O)C[C@]3(O)OC(=O)C(C)=C3[C@H](OC(=O)C(C)=CC)[C@@]2(C)[C@@H]1C 2356476394 CZSQOFHJIWXUCF-IAYCQXTQSA-N 462.539 2.875 0 1 JFAF O=C(O)COCC(=O)N1C[C@H]2C[C@H]1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1ccccc1O2 2356533866 UPPUSJROUIHVCU-AEFFLSMTSA-N 494.422 2.582 0 1 JFAF CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(OC)cc1)N[C@]21CCCN(Cc2ccc(C)cc2)C1=O 61921210 HQIYJATXHQFBJJ-DVAKJLRASA-N 461.562 2.830 0 3 JFAF Cc1ccc(CN2CCC(CNC(=O)[C@@H]3Cc4ccccc4CN3S(C)(=O)=O)CC2)cc1 4757845 SFLWXDMLVLAIHE-DEOSSOPVSA-N 455.624 2.710 0 1 JFAF Cn1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c(-c2cccc(C(=N)N)c2)n1 27710962 HDLWSIBHUOWBOY-UHFFFAOYSA-N 474.546 2.938 0 1 JFAF N=C(N)SCCOc1oc(=O)c2cc(NC(=O)[C@H](N)Cc3ccccc3)ccc2c1Cl 28757858 LYENFJHEHILMJL-MRXNPFEDSA-N 460.943 2.960 0 1 JFAF CC(=S)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4ccncc4)CC3)c(F)c2)C(=O)O1 34379176 QFHFXDXSFUFMGO-BFJGLSHQSA-N 483.569 2.845 0 1 JFAF CN(C)C(=O)c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1 45387787 YVFKLOGRKAMHKF-HQPKTYMTSA-N 471.963 2.938 0 1 JFAF in-vitro OC[C@H]1O[C@@H](c2ccc(C(F)(F)F)c(Cc3ncc(-c4ccco4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O 66066594 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O=C(Cn1c(=O)c(Oc2ccc(Cl)cc2)nc2ccccc21)NS(=O)(=O)C(F)(F)F 1857569938 MRZGJCCEMVKTIU-UHFFFAOYSA-N 461.805 2.808 0 1 JFAF CCn1c(COc2ccc(F)c(C(N)=O)c2F)nn(-c2ccc(Br)cc2)c1=O 1857595108 QTHGOGJRQAOZOV-UHFFFAOYSA-N 453.243 2.773 0 1 JFAF CC(=O)Nc1nc(C)c(-c2cc3c(c(S(=O)(=O)CCCO)c2)C(=O)N([C@@H](C)C2CC2)C3)s1 1857753050 QYVUEMYLTHEUNN-ZDUSSCGKSA-N 477.608 2.987 0 1 JFAF CC1=C[C@H](CNS(=O)(=O)c2cccs2)[C@H](C(C)C)C[C@H]1CC(=O)NCCN1CCOCC1 2356393658 PDRKGFRINQUTBS-HBMCJLEFSA-N 483.700 2.720 0 1 JFAF CC(C)CCCCCCCCCCCCCOC[C@@H](O)CO[C@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O 2356411012 WNSDEWQMHTVIDX-ZGWIAFOFSA-N 492.650 2.610 0 1 JFAF O=C1[C@H]2C[C@H](O)CN2C2(CN(Cc3ccccc3Cl)C2)C(=O)N1Cc1cccc(Cl)c1 2356464707 ATRVGACTMUOPSX-AZUAARDMSA-N 460.361 2.552 0 1 JFAF CC[C@H](C)[C@@H]1NC(C)(C)NC(=O)[C@H](Cc2c[nH]c3cccc(I)c23)NC1=O 2356620403 RAYWJVTXIHNQIG-KCTSRDHCSA-N 482.366 2.670 0 1 JFAF Cc1ccc(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2c(C)n[nH]c2C)cc1 4101589 JOYNROAATMHFIJ-UHFFFAOYSA-N 456.524 2.940 0 3 JFAF C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)Cc1ccccc1C(F)(F)F 61945537 QZCZRKJJOTUXQW-NPPFBWRTSA-N 497.562 2.953 0 3 JFAF COc1ccccc1CNC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cnccn1 790479 QNRRAGVPECODRE-UNMCSNQZSA-N 452.555 2.982 0 1 JFAF CC(=O)OC1=NC[C@H](c2cc(Br)c(OC[C@H]3CNC(=O)O3)c(Br)c2)O1 13450726 ZIGUOLCFXDVQIP-BXKDBHETSA-N 478.093 2.689 0 1 JFAF biogenic CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1[P@](=O)(O)C[C@@H](Cc1ccccc1)C(=O)O 14976227 IZCQEHKGYUNUAF-VJBWXMMDSA-N 486.505 2.896 0 1 JFAF O=C(N[C@@H]1CCN2C(=O)c3cc(-c4ccc(Cl)cc4)ccc3NC(=O)[C@H]2C1)[C@@H]1CSCN1 25201102 INMONPRNQZPCBW-LSTHTHJFSA-N 470.982 2.711 0 1 JFAF biogenic CCOC(=O)C(=O)[C@H](CCSC)NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1 27096139 NQTCNKWSPHAXMS-ZWKOTPCHSA-N 452.573 2.698 0 1 JFAF CC[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCc1ccc(O)cc1 27331832 LAMTYMVWEHUWRZ-XZOQPEGZSA-N 497.592 2.856 0 1 JFAF COc1cc2nc(N3CCN(S(=O)(=O)c4cccc5ccccc45)CC3)nc(N)c2cc1OC 28458589 PGBZJMBBVUTQAD-UHFFFAOYSA-N 479.562 2.893 0 1 JFAF CNCCCOc1cc(F)c(C2=C(NCC(F)(F)F)N3N=CN[C@@H]3N=C2Cl)c(F)c1 40753725 JWYPRZSLUIPTHL-MRXNPFEDSA-N 452.815 2.557 0 1 JFAF O=C(Cn1c(=O)n(-c2ccccn2)c2ccccc21)Nc1ccc2c(c1)C[C@@]1(CCCNC1=O)C2 40866722 VWZIOWLDVZYZAC-HHHXNRCGSA-N 467.529 2.821 0 1 JFAF O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccccc1 43120666 UIZNVHAZJLCDDN-IZZNHLLZSA-N 487.600 2.935 0 1 JFAF CNCCNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2cccc3c2OCCO3)c1 49113228 CVJPIIHCIDASSV-UHFFFAOYSA-N 489.498 2.901 0 1 JFAF CC(=O)O[C@H]1[C@@H](C(=O)c2cnc3sc(C(=O)c4ccccc4)cn23)O[C@@H]2OC(C)(C)O[C@@H]21 66099712 WLOPZHSJAXRCNH-IYWMVGAKSA-N 456.476 2.618 0 1 JFAF Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N[C@@H]4CCCN4)ccc3OC(F)(F)F)ncc1CC2 71317845 SPFHEVHMQYYTHW-MRXNPFEDSA-N 488.474 2.838 0 1 JFAF COc1cc2nc(NCCCCNC(=O)c3ccoc3)nc(N[C@H]3CCCCNC3=O)c2cc1OC 82118489 NKPHEXDOUYOUFT-SFHVURJKSA-N 496.568 2.943 0 1 JFAF CC[C@@H]1Cn2c(c(NCc3ccc(C(=O)OC)cc3)c(=O)n(Cc3ccc(F)cc3)c2=O)N1 82208034 FBNOKWHSKATFAC-LJQANCHMSA-N 452.486 2.800 0 1 JFAF COc1cc(-c2nc(N3CCN(C(C)=O)CC3)ncc2C(=O)N(C)CC(C)C)cc(OC)c1OC 82216590 UYIDRKOCOMPHNZ-UHFFFAOYSA-N 485.585 2.566 0 1 JFAF COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)c3ccoc3)C[C@]21C 84618095 YEMJIEJNGXCFLZ-ZWLNRFIDSA-N 460.479 2.510 0 1 JFAF CCS(=O)(=O)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4ccc(C(=O)N(C)C)cc4)cc3)[C@H]2C1 95877103 XKMPVOSJABXCIB-SDHSZQHLSA-N 485.650 2.630 0 1 JFAF COC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4cccc(OC)c4)cc3C(=O)N2C)O1 95889124 DXBWUUUJCKRXRZ-KAGYGMCKSA-N 468.506 2.891 0 1 JFAF COc1ccc([C@@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C2(C)COC2)cc1 207341545 WLJQSXYYHROJAH-HSZRJFAPSA-N 465.506 2.632 0 1 JFAF COC(=O)C1=NN(c2cccc(Cl)c2)C(=O)C[C@@]12N[C@@H](C(=O)O)Cc1c2cnc2ccccc12 963225403 DGWYQVDYNHIEKW-DVECYGJZSA-N 478.892 2.648 0 1 JFAF C[C@@H]1COCCN1c1nc(-c2cnc(N)nc2)c2c(n1)N([C@@]1(C)CCN(C(=O)OC(C)(C)C)C1)CC2 1772639422 DIYIDAFOBHYXGX-CPJLOUKISA-N 496.616 2.503 0 1 JFAF Cc1c(C(=O)N2CCN(C(=O)OCc3ccccc3)[C@@H](C)C2)cnn1-c1nc(O)c2c(n1)CCC2 1857596178 QNGJZIMSLPLXQT-INIZCTEOSA-N 476.537 2.648 0 1 JFAF O=C(Cn1cc(-c2cccc(N=c3nc(O)n(O)c4ncccc34)c2)nn1)Nc1ccccc1 1857640439 LANLRMALKZMZCI-UHFFFAOYSA-N 454.450 2.504 0 1 JFAF C[C@@H]1C[C@]2(O)C(=O)[C@]3(C)[C@@H]4[C@H](O)C(C)(C)[C@@H]4CC[C@]3(C)[C@H](O)[C@H]2[C@@H]1OC(=O)c1ccccc1 2356486960 JYZLQZMIOKIUOA-QNMMPPAYSA-N 456.579 2.982 0 1 JFAF C[C@H](C(=O)NCCN1CCCC1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3ccncc3)[C@H](C)[C@@H]2[C@H]1O 2356816674 DDTIEBNSIWXFQQ-OIMMZNQQSA-N 470.658 2.851 0 1 JFAF COc1ccc(S(=O)(=O)N[C@@H]2CCN3C(=O)c4cc(-c5ccsc5)ccc4NC(=O)[C@@H]23)cc1 25176175 VTDNOTLBAAODQV-NHCUHLMSSA-N 483.571 2.937 0 1 JFAF biogenic CCOC(=O)c1c[nH]c2ccc([C@]3(CCC(=O)CCc4ccoc4)CCC(=O)NC3=O)cc2c1=O 28251890 GDZBSGQRNZMRQY-SANMLTNESA-N 478.501 2.954 0 1 JFAF COc1cc2c(c(OC(=O)COC(C)=O)c1OC)C(=O)[C@]1(OC)C=C[C@H]2N(c2ccccc2)O1 29489479 YIUDMEGFUJYGGN-OSPHWJPCSA-N 469.446 2.760 0 1 JFAF COc1cc(OC)cc(C(=O)C(=O)N2[C@H]3CCC[C@@H]2[C@H]2c4c(cc(OC)cc4OC)CCN2C3=O)c1 34632104 PEJPMTSAMVAWNM-DPLHUUCSSA-N 494.544 2.793 0 1 JFAF CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3cccc(F)c3F)c2)cnc1N 95575373 GEYLKEHPEKRUTC-UHFFFAOYSA-N 453.858 2.818 0 1 JFAF in-vitro C[C@@H]1CN(C(=O)C(=O)c2c[nH]c3c(-n4nc5ccccc5n4)ccnc23)CCN1C(=O)c1ccccc1 95596854 SZTUEVDJCZMXSC-QGZVFWFLSA-N 493.527 2.853 0 1 JFAF CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(C(=O)c2ccccn2)C[C@H]1C 95687341 XKEPQCSPPKHKDG-DGGJZMOXSA-N 468.554 2.686 0 1 JFAF O=C1CN(S(=O)(=O)c2cccc(F)c2)C[C@H]2[C@@H](c3ccc(C4=CCCC4)cc3)[C@H](CO)N12 95795479 DKXZRNXCWOKGFW-WPFOTENUSA-N 456.539 2.753 0 1 JFAF CCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccc(Cl)c(Cl)c2)O1 95885051 KTIIGSJBAKRYSM-NONVJHHQSA-N 460.358 2.661 0 1 JFAF Cc1nn(C)cc1NC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)C(C)C)cc3C(=O)N2C)O1 95889213 UMUSAGGAUILSMP-NQSCKRDGSA-N 483.569 2.732 0 1 JFAF CN1CCN(C(=O)C[C@H]2C[C@@H]3c4cc(NC(=O)Nc5ccccc5F)ccc4O[C@@H]3[C@@H](CO)O2)CC1 95900026 VLPDSNLVMNITGA-CUARHSKXSA-N 498.555 2.628 0 1 JFAF COc1cccc2c1CCN1C(=O)[C@@H]3CCC[C@@H]([C@@H]21)N3C(=O)C(=O)c1cc(OC)c(OC)c(OC)c1 100405775 ZEVQFRBLECNYNE-SFYKDHMMSA-N 494.544 2.793 0 1 JFAF Cc1ccc(-c2c(-c3nn(C)c4ncnc(N5CC[C@@H](S(=O)(=O)C6CC6)C5)c34)cnn2C)cc1 169706074 LEQAMAVQEFXEOM-GOSISDBHSA-N 477.594 2.895 0 1 JFAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2ccccc2F)O1)N1CCc2ccccc2C1 209733064 OUXLKRYPKBLIJD-MFYWSIJSSA-N 468.569 2.910 0 1 JFAF CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H]1OC(C)(C)O[C@@]14[C@@H](C[C@H](O)C4(C)C)[C@]3(C)O)C[C@@]2(C)O 238789144 QBZOYRRXZLTGIQ-PEESXAGZSA-N 452.588 2.537 0 1 JFAF CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3c(Cl)ncnc3[nH]2)cc1 586933788 WUVWGUXBLNTTOP-UHFFFAOYSA-N 470.898 2.750 0 1 JFAF CS(=O)(=O)C[C@]1(c2ccc(S(C)(=O)=O)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587605634 DKRLNXBNOOKRCU-NZQKXSOJSA-N 488.539 2.697 0 1 JFAF CCN(CC)c1ccc(-c2nn(C(=O)CSc3nnc(O)nc3O)c(=O)c3ccccc23)c(O)c1 587668458 AOLCBPJCTMHBMJ-UHFFFAOYSA-N 494.533 2.644 0 1 JFAF C[C@@H](NC(=O)OC(C)(C)C)[C@]1(C)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21 963685061 FRDNFVVPNRQEJF-PQGXPNKQSA-N 497.592 2.847 0 1 JFAF C[C@@H](c1cn(C)cn1)n1c(=NC2(C)CC2)[nH]c2c(-c3cc4c([nH]3)[C@@H](C)NC4=O)cccc2c1=O 1857551225 KFEFAUXTDOPDKJ-KGLIPLIRSA-N 457.538 2.925 0 1 JFAF O=C1C[C@](O)(C(F)(F)F)c2c(n[nH]c2C2CCN(c3ncc(C(F)(F)F)cn3)CC2)N1 1857583123 PMKYQOGOKODYCM-OAHLLOKOSA-N 450.343 2.695 0 1 JFAF COc1cc2c(=NC3CCN(C)CC3)[nH]c(=NCCCN(C)C)[nH]c2cc1OCc1ccccc1 1857775053 RBQXUOHBFZKEEZ-UHFFFAOYSA-N 478.641 2.931 0 1 JFAF CC=C(C)C(=O)OC[C@]12[C@H](O)C[C@H](C)[C@](C)(CCC3=CC(=O)OC3)[C@H]1CCC[C@@]2(O)CO 2356431336 MIOANCGOVTTWSH-UUTQHNGJSA-N 450.572 2.676 0 1 JFAF C[C@]12CC[C@H](OS(=O)(=O)O)C[C@@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@@]2(C)[C@H]1[C@@H](O)C[C@H]2c1ccc(=O)oc1 2356539096 CDKLBKBBBFVLBD-BQCLFAJKSA-N 482.595 2.896 0 1 JFAF CC=CC=CC=CC(=O)N[C@H](C(=O)N[C@H](C(=O)[C@H]1C(=O)NC(=O)[C@H]1C)C(C)(C)C)c1ccccc1 2356632893 JTRCEEDCNBSKLP-RBPBXQJFSA-N 479.577 2.541 0 1 JFAF CC(=O)OCC[C@]1(C)CC[C@]2(O1)[C@H](C)C(=O)[C@H](OC(C)=O)[C@@H]1[C@](C)(COC(C)=O)[C@@H](O)CC[C@]12C 2356646507 FHAIKNSLRUWPRQ-DURRTIKMSA-N 496.597 2.745 0 1 JFAF CC(C)[C@@H](C)[C@H](O)C[C@H](C)[C@@H]1CC(=O)[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356800456 QCFFWBXVVDQIHE-OCPILCDWSA-N 480.686 2.777 0 1 JFAF CC(C)[C@@H]1C(=O)N[C@@H](CO)Cc2c[nH]c3c([C@@H](c4c[nH]c5ccccc45)[C@@H](O)CO)ccc(c23)N1C 1633841 NXVPLRFWXAISBZ-WPRYQISISA-N 490.604 2.628 0 1 JFAF CCCCNC(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1ccc2ccccc2c1 3834140 XEGPANWEKRBHLY-QFIPXVFZSA-N 452.580 2.930 0 1 JFAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2OC)[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4153986 CIQPHZMGQUSKLS-YJGRUCBDSA-N 451.523 2.923 0 1 JFAF O=C(O)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)c1ccc(O)cc1 15957565 KLKHZCAPXXTQNS-PKTZIBPZSA-N 498.495 2.603 0 1 JFAF biogenic CSc1ccc(-c2ccc3c(c2)C(=O)N2CCN(C(=O)[C@H](N)C(C)C)C[C@H]2C(=O)N3)cc1 25205045 LRDNTTXRSAZCMR-LEWJYISDSA-N 452.580 2.664 0 1 JFAF biogenic COc1ccccc1N1CCN([C@@H](C)CN2C(=O)N[C@@H]3c4ccccc4S[C@@H]3C2=O)CC1 40420911 ZSFSLJPKAANIKP-USCONSEESA-N 452.580 2.973 0 1 JFAF C[C@H](C[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccc(Cl)cc2C1=O)c1ccccc1 82237088 UTKPDZXKNPOGJC-WZONZLPQSA-N 499.011 2.745 0 1 JFAF CCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H]1C 95688868 RPMIXOPEMBQBTD-LZJOCLMNSA-N 462.591 2.959 0 1 JFAF COc1ccc(NC(=O)N2CC(=O)N3[C@H](C2)[C@@H](c2ccc(Br)cc2)[C@@H]3CO)cc1 95797248 MDIYKUMEFYKWKI-WSTZPKSXSA-N 460.328 2.661 0 1 JFAF CCCNC(=O)N1CC2(C1)CN(Cc1ccccn1)[C@@H](CO)c1c2c2ccc(OC)cc2n1C 95865558 YRXKJQQGAYMSMH-QFIPXVFZSA-N 463.582 2.804 0 1 JFAF CNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4ccc(F)c(F)c4)cc3C(=O)N2C)O1 95888895 DLOPSSMXAYDQAW-NYSBEXSLSA-N 473.476 2.734 0 1 JFAF Cc1nn(C)cc1NC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)C(C)C)cc3C(=O)N2C)O1 95889212 UMUSAGGAUILSMP-AGHHOFFYSA-N 483.569 2.732 0 1 JFAF Cc1cc(C2CCN(C(=O)NCc3ccccc3)CC2)n(-c2ccc(S(N)(=O)=O)cc2)n1 96934852 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Cc1cc(Nc2nccc(-c3cn(C)cn3)n2)cc2cc(C(=O)NCCCN3CCOCC3)[nH]c12 222322705 XEMAHNONJQBNRA-UHFFFAOYSA-N 474.569 2.863 0 1 JFAF CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccccc2-c2nc3c(O)nc(O)nc3[nH]2)CC1 586926206 ONBWYDLUOARPKQ-UHFFFAOYSA-N 475.527 2.604 0 1 JFAF CCCCCOc1cc2nc([C@@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)[nH]c2cc1Br 587219376 OGRRKSHYLMIHRK-CHWSQXEVSA-N 499.362 2.719 0 1 JFAF CO[C@@H](CN1CCC2(CC1)CCN(C1=C(C)C(=O)O[C@@H]1C)C2=O)c1ccc2c(c1C)COC2=O 1772578861 VVDFQWOZJBEUQN-UTKZUKDTSA-N 468.550 2.887 0 1 JFAF CC(=O)OCC[C@]1(C)CC[C@]2(O1)[C@H](C)C(=O)[C@H](OC(C)=O)[C@H]1[C@]2(C)CC[C@H](O)[C@@]1(C)COC(C)=O 2356646509 FHAIKNSLRUWPRQ-ZVQOONDRSA-N 496.597 2.745 0 1 JFAF COc1ccc(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2cccnc2)cc1 6577444 PNRKQEYIURVBOI-UHFFFAOYSA-N 455.492 2.695 0 3 JFAF CS(=O)(=O)c1ccc(CN2CCN3C(C(=O)Nc4cccc(Cl)c4)=COC3=NC2=O)cc1 205226854 BUZMLHJJGDVHQR-UHFFFAOYSA-N 474.926 2.847 0 3 JFAF CCCc1nc(C)n2c(=O)[nH]nc2c1Cc1ccc(NC(=O)c2ccccc2S(=O)(=O)O)cc1 13737966 OFHJUAWNPCMIJA-UHFFFAOYSA-N 481.534 2.768 0 1 JFAF O=C(O)[C@H]1[C@@H]2CC[C@@H](C2)[C@H]1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 28817882 ZZVNNBLFSQQZJU-SSBQSBDLSA-N 461.367 2.762 0 1 JFAF O=C(OCc1ccc2ccccc2n1)[C@@H]1CCCN1C(=O)NC[C@H]1CC(Br)=NO1 35075476 AUFGBLXYMJFVFK-WBVHZDCISA-N 461.316 2.949 0 1 JFAF CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1C 82235839 JCLNUXQOCUIVSA-QTEQDKRBSA-N 472.630 2.811 0 1 JFAF CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(CC)c(CCC)c(=O)[nH]1 95575897 HUGWFIPJELVPLM-UHFFFAOYSA-N 462.616 2.677 0 1 JFAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2cc(F)ccc2F)O1)NCc1ccc(F)cc1 95884887 GEZFYMMMWZCYFS-SCDRESIJSA-N 478.511 2.920 0 1 JFAF CCCNC(=O)N1C[C@H](O)COC[C@@H]2O[C@H](CC(=O)NCc3ccc(Cl)c(Cl)c3)CC[C@H]21 95886953 UXFZTUSXOQXWDV-FEHORTKBSA-N 488.412 2.729 0 1 JFAF O=S(=O)(N[C@H]1CC[C@H](CCn2cc(-c3ccccc3F)nn2)O[C@H]1CO)c1ccc(F)cc1 95904879 HMFLSLRCUWZUPW-BUVFEPMLSA-N 478.521 2.500 0 1 JFAF COc1ccc(NC(=O)N[C@@H]2CC[C@H](CCNS(=O)(=O)c3cccc(Cl)c3)O[C@@H]2CO)cc1 95907542 NWUDVHKVRBWOCH-HMXCVIKNSA-N 498.001 2.747 0 1 JFAF COc1ncc(N2CCc3ncnc(N[C@H]4CCN(C(=O)[C@H]5CCOC(C)(C)C5)C4)c3C2)cc1C 113567046 WGASOAUXIMIKKD-OALUTQOASA-N 480.613 2.969 0 1 JFAF CN1CC(Cc2ccccc2)(c2ccc(F)c(OCCN(C)S(=O)(=O)c3cn(C)cn3)c2)C1 114259798 ZLOGEPWQDUFPRX-UHFFFAOYSA-N 472.586 2.685 0 1 JFAF COc1ccc(-n2nc(S(C)(=O)=O)c3c2C(=O)N(c2ccc(C(C)(C)CO)cc2)CC3)cc1 147056600 SHXMUJVIPSHIAS-UHFFFAOYSA-N 469.563 2.757 0 1 JFAF CN(CCOc1ccc2c(c1)[C@@H](Cc1ccccc1)[C@H](N)CC2)S(=O)(=O)c1cnn(C)c1 202735434 IEPVEXPVIVIPPW-DNQXCXABSA-N 454.596 2.719 0 1 JFAF O=C(N[C@H]1C(=O)NC[C@@H](O[C@@H]2CCCCO2)[C@@H]1NC(=O)OCc1ccccc1)OCc1ccccc1 238774278 JVARVLSMSVZSBM-BXXSPATCSA-N 497.548 2.618 0 1 JFAF C[C@H](NC(=O)c1cnn2ccc(N3[C@H](c4cncc(F)c4)CC[C@@H]3CO)nc12)C(F)(F)F 261074680 AROVXDKGPGGRBP-PEYYIBSZSA-N 452.412 2.646 0 1 JFAF COc1cc2nc([C@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2cc1F 586934081 CCJWBNURWBPXET-SFHVURJKSA-N 485.541 2.825 0 1 JFAF O=C(O)c1ccc2nc(-c3cc(S(=O)(=O)NCCCN4CCCC4=O)ccc3Cl)[nH]c2c1 586944157 MTCXWZOPTJJABD-UHFFFAOYSA-N 476.942 2.872 0 1 JFAF COc1ccc(Cc2nc3cccc(Br)c3[nH]2)cc1S(=O)(=O)N1CCOCC1 586956619 FGXQSBFRRUHVIQ-UHFFFAOYSA-N 466.357 2.946 0 1 JFAF CCOC(=O)c1nnn(C[C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C(=O)OCC 587580028 GUQSYAZXHPWFLM-BXKMTCNYSA-N 481.461 2.758 0 1 JFAF C[C@@H]1C[C@@]23C[C@H]4C(C)(C)[C@@]5(C[C@]4(CN2C1=O)NC3=O)C(=O)Nc1c5ccc2c1C=CC(C)(C)O2 653779714 QGPWJMZTCLHZLO-JGGMKHMHSA-N 461.562 2.986 0 1 JFAF CCOC(=O)[C@@H]1N(C)S(=O)(=O)c2ccccc2[C@]12c1cccc(Br)c1CCN2C 963289671 QELDSKDZOJRHLW-PZJWPPBQSA-N 479.396 2.746 0 1 JFAF CN1CCc2c(Br)cccc2[C@@]1(C)C1=C2C(=O)N(c3ccccc3)C(=O)[C@H]2ON1 963290477 WUSSEBOAHJBBRI-AVRDEDQJSA-N 454.324 2.883 0 1 JFAF CCN1CCC(c2cc3[nH]c(N4CCCN(C)CC4)nc(=NC4CCN(C)CC4)c3cc2OC)CC1 1857540442 GWCXSYHLYREIAK-UHFFFAOYSA-N 495.716 2.908 0 1 JFAF CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2CCCc3ccccc3C2)C1=O 1857547646 XYQPTQQRAHAYDT-RUZDIDTESA-N 462.506 2.533 0 1 JFAF O=C(O)c1cn(Cc2ccc(-n3cccn3)cc2)c2cc(N3C[C@@H]4CNC[C@H]4C3)c(F)cc2c1=O 1857572006 PKUPHZPHCGXRIA-ROUUACIJSA-N 473.508 2.728 0 1 JFAF CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2cccc(C(=O)O)c2)c1 1857577745 MLORPNNAFVCIAY-OAQYLSRUSA-N 455.511 2.899 0 1 JFAF CC(=C[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1)[C@H](O)[C@H](C)[C@H](O)CC=CCCC(=O)O 2356875983 ZUNVWLYYRQLPKF-HZQGNIMESA-N 451.560 2.530 0 1 JFAF COCCNC(=O)[C@H](c1ccc(O)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1nccs1 4400089 GRFAXDCQKPCNPI-NRFANRHFSA-N 486.550 2.693 0 3 JFAF COc1cc([C@@H]2c3cc4c(cc3C[C@@H]3COC(=O)[C@@]32OC(C)=O)OCO4)cc(OC)c1OC 14435344 BHVAPNQLLDELLV-YFMCZXFPSA-N 456.447 2.604 0 1 JFAF biogenic O=C(O)CC1(CC(=O)N[C@@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5cccs5)n4)CO[C@@H]23)CCCC1 25431780 RXHBUGNAVMVHKI-QMKUDKLTSA-N 472.567 2.693 0 1 JFAF biogenic COc1ccc(Cl)cc1N1CCN(CCn2cnc3sc4c(c3c2=O)CCN(C)C4)CC1 28529899 NPUFUXHUZGWJII-UHFFFAOYSA-N 474.030 2.930 0 1 JFAF COc1cnc(-c2ccoc2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12 33819972 NTNNIRSNCOTQON-UHFFFAOYSA-N 458.474 2.999 0 1 JFAF O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3ccc(CNCCc4ccccn4)cc3)c2s1 43171428 LKTUCRCSDXSENT-QFIPXVFZSA-N 464.591 2.888 0 1 JFAF O=C(N[C@H]1CCN(C[C@H](O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)C1)c1ccsc1 45337041 NSGCVNDTOOTUJZ-GOTSBHOMSA-N 499.658 2.804 0 1 JFAF O=C(C[C@H]1C=C[C@H](NC(=O)Nc2ccc3c(c2)OCO3)[C@H](CO)O1)NCc1ccc(Cl)cc1 95675576 BPRQWUDNJJKTKY-LQWHRVPQSA-N 473.913 2.581 0 1 JFAF Cc1ccc(S(=O)(=O)N[C@@H]2C=C[C@H](CC(=O)N3CCC(Cc4ccccc4)CC3)O[C@H]2CO)cc1 95677221 BTASCBMIIFGVQJ-ARMFNRFLSA-N 498.645 2.829 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(C(=O)c2ccccn2)C[C@H]1C 95689546 AMWULHWHNZGRQW-SAHWJRBASA-N 468.554 2.686 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc4c(c3)OCO4)ccc2OC[C@H](C)NC[C@@H]1C 95691873 WNEJENAGGFCDCH-PBPSECFOSA-N 469.538 2.761 0 1 JFAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@@H]1CN(C)C(=O)C1CC1 95701563 BPYSZJNFGVGAPK-WJONJSRFSA-N 455.530 2.976 0 1 JFAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)C3CC3)ccc2O[C@@H]1CN(C)Cc1ccncc1 95845727 QDSHHCHLIAQNJH-LLJLJFOGSA-N 466.582 2.782 0 1 JFAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1)N1CCCCC1 95886189 HURMRIMVKSDOLW-MHTWAQMVSA-N 465.978 2.884 0 1 JFAF CCOc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCCN2CCN(C)CC2)cc1 104186686 DJGRSHGJQVZDQW-NOZRDPDXSA-N 450.583 2.931 0 1 JFAF C[C@H]1CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cccc4F)nn23)C[C@@H](N)[C@@H]1O 142909943 BHBIGGOODMPQTA-OIAISFKWSA-N 451.481 2.957 0 1 JFAF COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@@H]2C[C@@H](OC(=O)CC(C)=O)[C@@H]1OC 169355157 QBZQSENKKXVNNZ-JPUMEKIXSA-N 498.576 2.811 0 1 JFAF COc1ccccc1N1CCN(C(=O)[C@@H]2[C@@H]3C=C[C@@]4(CN(Cc5ccccc5Cl)C(=O)[C@@H]24)O3)CC1 169367461 OGUUQDHXZFFBJJ-VNAWGFGGSA-N 493.991 2.979 0 1 JFAF CC1=C2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)O/C=C\[C@](C)(O)C(=O)[C@H](C)C/C=C/[C@@H]3[C@H](O)[C@H]1C 238761554 DZPQCIIHBSGJDD-YDHJRSDNSA-N 495.572 2.993 0 1 JFAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]1(C)c1ccc(N2CCOCC2)nc1 963132389 AUYXUSPLDSGQCD-KSFYIVLOSA-N 460.556 2.885 0 1 JFAF CC(=O)N1CCN(c2cc(-c3cc(Cl)c4c(N)ncnn34)ccc2[C@H](C)O)C(=O)C1(C)C 1772654879 DKPCGSGFAWPCBV-LBPRGKRZSA-N 456.934 2.659 0 1 JFAF COc1ccc2c(c1)-c1nn(CCN3CCCCC3)c3ccc4c(=O)n(CCN(C)C)c(=O)n-2c4c13 3842728 KGDVVAWJEOXWQM-UHFFFAOYSA-N 488.592 2.539 0 1 JFAF CN1C(=O)C[C@@H]2[C@@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)CCCN2C1=O 13863113 SEDFKHONUTUQAC-SLFFLAALSA-N 483.569 2.535 0 1 JFAF Cc1c(C)c2c(c(C)c1O)CC[C@](C)(COc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)O2 28395820 KEMUZIQRFFNLAM-JOCHJYFZSA-N 460.508 2.934 0 1 JFAF CC[C@@H](Cc1coc2nc(N)cc(N)c12)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 29562185 IMJCIHFHJWNKIN-SJCJKPOMSA-N 454.483 2.776 0 1 JFAF CCC1=C[C@@H]2C(=O)N(N)C(SCCCN3CCN(c4ccccc4OC)CC3)=N[C@H]2S1 40412904 UFKHABPAUDMHQL-PXNSSMCTSA-N 461.657 2.995 0 1 JFAF C[C@H](N)C(=O)NCc1ccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2)s1 40917376 SZXSSTUGMFYLCV-LBPRGKRZSA-N 451.474 2.846 0 1 JFAF O=C(c1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 72117146 BODYJEDONMLLIO-UHFFFAOYSA-N 492.532 2.876 0 1 JFAF CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@H]2N1CCC(F)(F)F 95879904 ZOEBAJYSHBBGSQ-IZBJGVDFSA-N 453.505 2.858 0 1 JFAF O=C(O[C@@H]1C[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@H]1CSC(=O)c1ccccc1)c1ccccc1 105090186 AFUDIJVTABHLBY-CEXWTWQISA-N 470.478 2.762 0 1 JFAF NC(=O)Cn1c(=O)c(=O)n(C2CCN([C@@H]3Cc4cccc5cccc3c45)CC2)c2ccccc21 114071989 YCKODQWAIKYAQB-HSZRJFAPSA-N 454.530 2.736 0 1 JFAF O=c1c(NC[C@@H](O)CO)nc2ccccc2n1C1CCN(C23CC4CC(CC(C4)C2)C3)CC1 114764968 FANMBUFUDFJJLP-LPOHCXMGSA-N 452.599 2.767 0 1 JFAF O=C(c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)N1CCN(C(=O)C2CCCCC2)CC1 148022746 RXKMUWJAXRXVPT-UHFFFAOYSA-N 481.572 2.723 0 1 JFAF COc1cc2c(N)nc(N3CCN(C(=O)c4cc5c(OC)cccc5[nH]4)CC3)nc2c(F)c1OC 210852481 KVDIYQOAWIQMBE-UHFFFAOYSA-N 480.500 2.821 0 1 JFAF CNC(=O)c1ccccc1N=c1[nH]c(Nc2ccc(OCC(=O)N3CCOCC3)cc2)ncc1Cl 1857609142 QUYGOGKCCWWTSB-UHFFFAOYSA-N 496.955 2.636 0 1 JFAF CC(C)C[C@H]1C(=O)NCCCCCCN[C@@H](Cc2ccccc2)C(=O)N(C)[C@H](C)C(=O)N1C 1911573363 TYWYGULULSXALO-PUHATCMVSA-N 458.647 2.598 0 1 JFAF C[C@@H]1C[C@]2(O)C(=O)[C@]3(C)[C@H](O)[C@@H]4[C@H](CC[C@]3(C)[C@H](O)[C@@H]2[C@@H]1OC(=O)c1ccccc1)C4(C)C 2356400521 BINXIALJEOVUMZ-GZBQLNNWSA-N 456.579 2.982 0 1 JFAF COc1ccccc1CN1CCC[C@@H]1c1nc(C2=C[C](N3CCC(C(N)=O)CC3)NC=C2)no1 2356855631 GAXIJONBXHUOKZ-HXUWFJFHSA-N 463.562 2.602 0 1 JFAF COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@H]4CNC(=O)CCC(=O)O)nc(C)n2)cc1OC 2356856875 SEGVHLPFDONVCQ-WDSOQIARSA-N 468.554 2.628 0 1 JFAF COc1ccc(N(CC(=O)Nc2cccc(OC)c2)S(=O)(=O)c2c(C)nn(C)c2C)cc1 4078692 XWTRKOCHGGFBIX-UHFFFAOYSA-N 458.540 2.888 0 3 JFAF O=C1NC[C@H](CCCCN2CCN(CC3CCCCC3)C(=O)C2=O)N(CCC2CCCCC2)C1=O 95569537 AANKUANREDAPFL-QHCPKHFHSA-N 488.673 2.705 0 3 JFAF O=C(N[C@@H]1CCCc2ccccc21)C1CCC(CNc2c(N3CCOCC3)c(=O)c2=O)CC1 101829783 REFPNOLYNOYTMP-CNBHCMJISA-N 451.567 2.531 0 3 JFAF aggregator COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)CCC(=O)O)nc(C)n2)cc1OC 12602760 SEGVHLPFDONVCQ-UHOSZYNNSA-N 468.554 2.628 0 1 JFAF biogenic IC(I)=C(I)Cn1cncn1 27631474 OQSDBNBNPWRFQG-UHFFFAOYSA-N 486.820 2.752 0 1 JFAF C=C(NC(=O)c1csc(-c2cccnc2)n1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC 28521864 ZUOJZTSDBGWJQJ-IBGZPJMESA-N 475.530 2.830 0 1 JFAF COc1ccc(Cl)cc1C[C@H]1CNC(=O)CN(S(=O)(=O)c2ccc(Cl)cc2)C1=O 28894305 SOSJFTNPSZEBHV-ZDUSSCGKSA-N 457.335 2.508 0 1 JFAF NCc1ccc(COC(=O)[C@@H]2[C@H](Cc3ccccc3)C(=O)N2C(=O)Cc2cccc(C(=O)O)c2)cc1 29409800 BBMNOPBJEFFGHB-ZCYQVOJMSA-N 486.524 2.726 0 1 JFAF CS(=O)(=O)c1ccc(CN2CCN(c3cn[nH]c3-c3cc(Cl)c(O)cc3O)CC2)cc1 34209146 BDFJIEMVNDLSTB-UHFFFAOYSA-N 462.959 2.867 0 1 JFAF in-vivo COc1ccc(CCN2C(=O)N(CCN(C)C)C(=O)C23CCN(Cc2ccc(O)cc2)CC3)cc1 45365650 OFPMEKAHPHTJLN-UHFFFAOYSA-N 480.609 2.804 0 1 JFAF CN(C)Cc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CO)Cc2ccccc2)cc1 72113794 OOCINRHKPJJLBR-UIOOFZCWSA-N 459.590 2.809 0 1 JFAF CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(C(C)C)c(Br)c(=O)[nH]1 95579851 GGLQVMOBNRDPBA-UHFFFAOYSA-N 499.431 2.658 0 1 JFAF COC[C@H](C)Nc1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc(OC)c(CO)c3)nc2n1 95588134 WUWPSOSXPIEVLM-HOTGVXAUSA-N 453.543 2.865 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccncc2)Oc2cc(Br)ccc2S1(=O)=O 95716361 QTVDYZWJFOSBLS-GQIGUUNPSA-N 498.443 2.745 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2CC1=O 95755052 SDAYGLQUWQUXBV-KCYKTTMJSA-N 498.580 2.770 0 1 JFAF CCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4ccc(F)cc4)cc3C(=O)N2C)O1 95888847 CRIFRMPHKNYZEP-SYYKKAFVSA-N 469.513 2.985 0 1 JFAF O=C(NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2cccc(F)c2)[C@H](CO)O1)Nc1cc(F)ccc1F 95904893 YXIBIKZVONGEIF-CVAIRZPRSA-N 487.500 2.503 0 1 JFAF CC1(C)OC[C@]2([C@H](O)CC(=O)O)[C@@H]1CC(=O)[C@]1(C)[C@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321 95912449 SZSLZBYOLTYIOE-BKXRVTJDSA-N 488.533 2.658 0 1 JFAF biogenic,in-vitro C[C@H](OCc1ccccc1)[C@H](NC(=O)n1cnc2c(N)ncnc21)C(=O)OCc1ccccc1 169316755 NSCVZLPKPOAFKM-LPHOPBHVSA-N 460.494 2.684 0 1 JFAF O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(N3CCOCC3)c2)cn1)c1cc2ccncc2o1 223400626 OZLPKLASRYFWEI-UHFFFAOYSA-N 496.520 2.961 0 1 JFAF C[C@@H]1C[C@@]2(C)CC(=O)[C@H]1[C@@H]1C(=O)N(CCCCN3CCN(c4ccc(F)cc4)CC3)C(=O)[C@H]12 261192765 ZTVYIRQACQTQIN-AIPUYQDUSA-N 455.574 2.964 0 1 JFAF CC(C)(C)OC(=O)N[C@H](Cc1ccc(Br)cc1)Cc1nc2c(O)nc(N)nc2[nH]1 586997532 SVSLXGAEXWVEHM-GFCCVEGCSA-N 463.336 3.082 0 1 JFAF Cc1ccc(-n2c(N)c(NC(=O)c3c(C)c(O)c(C)c4c3OC(C)(C)C4)c(=O)n(C)c2=O)cc1 653801558 AQNYWYDLLCKQBU-UHFFFAOYSA-N 464.522 2.715 0 1 JFAF Cc1cc2c(cc1O)[C@@](C)(c1cc(Br)cc(S(C)(=O)=O)c1)N[C@H](C(=O)O)C2 963522105 DYGHIYICFXYREJ-QFBILLFUSA-N 454.342 2.729 0 1 JFAF Cn1cc(-c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cccc(F)c4)c(F)c3)n2)cn1 1772647883 ALXPILBUMKAHPK-HXUWFJFHSA-N 450.449 2.868 0 1 JFAF CCCCCOC(=O)[C@H](CC(C)C)N[P@]1(=O)CO[C@H](Cn2cnc3c(N)ncnc32)CO1 1857766355 IQDYQICAUZXFMM-DFMDNHFBSA-N 468.495 2.712 0 1 JFAF CC(C)[C@H](O)[C@H](O)C[C@H](C)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 2356486672 ZYBNFYWETRVGHU-CWIKCZKESA-N 466.659 2.531 0 1 JFAF O=C(C1=C[C@@H](c2ccc3c(c2)OCO3)C[C@@H](OCc2ccc(CO)cc2)O1)N1CCOCC1 13118607 ODHWYMAZGVUKFF-YKSBVNFPSA-N 453.491 2.697 0 3 JFAF O=C(Nc1ccc(C(=O)O)cc1)Nc1cc2c(cc1Cl)nc(O)n1nc(C(=O)O)c(C(=O)O)c21 29060864 WTIRFKGNTUXPGJ-UHFFFAOYSA-N 485.796 2.980 0 1 JFAF CCOc1ccc(C(=O)NC[C@H](CO)NC(=O)c2cn(-c3ccccc3)nc2C(F)(F)F)cc1 49071736 HKJHEYNVXJRHGM-MRXNPFEDSA-N 476.455 2.811 0 1 JFAF COC(=O)[C@H](CO)NC(=O)N1CCC2(CC1)C(=O)N(c1cccc(F)c1)[C@@H]2c1ccc(Cl)cc1 58602652 FUZVBBODDATMKP-VQTJNVASSA-N 489.931 2.893 0 1 JFAF O=C(CN1CCCN(Cc2ccccc2Br)CC1)Nc1ccc2c(c1)OCC(=O)N2 58603531 ZWINLLQTPTUCHZ-UHFFFAOYSA-N 473.371 2.926 0 1 JFAF CC(C)CCN1CCN(c2ccnc(-n3ccnc3)n2)[C@@H](CC(=O)NCc2ccc3c(c2)OCO3)C1 58669328 SRHJPUAVXACAOL-NRFANRHFSA-N 491.596 2.634 0 1 JFAF COCCNC(=O)c1cnc(N2CCC[C@H](C(N)=O)C2)nc1-c1ccc(-c2ccccc2)cc1 82154329 SAOOTKBEWPDQHV-NRFANRHFSA-N 459.550 2.889 0 1 JFAF CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1CCSC 82235988 LYBFIJBRCAETKZ-SFTDATJTSA-N 490.670 2.518 0 1 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3F)cnc2O[C@@H]1CN(C)C(=O)c1cnccn1 95735792 YCBIAWRDDHRJGU-SEPYTNNBSA-N 493.539 2.670 0 1 JFAF CCOC[C@H](Oc1ncnc2c1cnn2-c1ncccc1Cl)C(=O)Nc1ccc(F)cn1 114683944 XTOABDHZNVUVHW-HNNXBMFYSA-N 457.853 2.821 0 1 JFAF COc1cc(-c2nc3c(c(C4(S(C)(=O)=O)CCC4)n2)OC[C@@H]2COCCN32)c2cc[nH]c2c1 218322010 LHRIYJCJTRNFGT-AWEZNQCLSA-N 470.551 2.655 0 1 JFAF CC(=O)O[C@H]1[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]2CC[C@@H]3C(=O)O[C@@H]4O[C@H](O)[C@]2([C@@H]43)[C@H]1OC(C)=O 238761117 LEPYEAKKNFBXFQ-SQGZCTOSSA-N 450.528 2.556 0 1 JFAF N=C(N)NCCc1ccc(OCc2ccccc2COc2ccc(CCNC(=N)N)cc2)cc1 299825485 MKXNDMLHYJBTHD-UHFFFAOYSA-N 460.582 2.896 0 1 JFAF CC(C)c1ccc(S(=O)(=O)N2CCC(c3nc4cccc(S(N)(=O)=O)c4[nH]3)CC2)cc1 586955635 UIOWUSLXRHBFJN-UHFFFAOYSA-N 462.597 2.902 0 1 JFAF NC(=O)CN1C(=O)[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cc(Cl)ccc21 587552399 RCSXDGVFIMSYOF-WMZHIEFXSA-N 450.834 2.735 0 1 JFAF C[C@@H](O)[C@H](N)C(=O)OCCCCCCn1cnc2cc(Br)c(Cl)cc2c1=O 1857544171 UKDNNJFQBCWZPI-BZNIZROVSA-N 460.756 2.624 0 1 JFAF Cc1nc(-c2ccc(N(C)C)cc2)cc([C@@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)CCC(=O)O)n1 2356861280 UHILTJZSDGWZBP-CEWLAPEOSA-N 451.571 2.677 0 1 JFAF O=C(O)CN1C(=O)[C@]2(CC(=O)N(Cc3cc(F)ccc3Cl)C2=O)c2cc(Cl)ccc21 14976694 WNEFBNBADIHNTR-FQEVSTJZSA-N 451.237 2.761 0 1 JFAF CC(C)(C)c1ccc(CO[C@H]2C[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)c3cnccn3)C2)cc1 82213713 CQLAVAWVESIAPR-DVKRWUGUSA-N 480.609 2.994 0 1 JFAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c1ccc(C)cc1)O2 95727670 GDSPRGLSTNHLRG-FVRVPXJYSA-N 487.622 2.964 0 1 JFAF CCCn1c(=O)c2[nH]c(-c3cnn(C[C@H]4CC(=O)N(c5ccc(C)cc5)C4)c3)nc2n(CCC)c1=O 148755937 GXBXMDRVXCNNIC-GOSISDBHSA-N 489.580 2.931 0 1 JFAF O=C1COc2ccc(CNC34CCC(C[C@@H]5Cn6c(=O)ccc7ncc(F)c5c76)(CC3)OC4)nc2N1 299866070 OINHUVBCKUJZAG-ZDASPYBPSA-N 491.523 2.620 0 1 JFAF CC1(C)OC(=O)C[C@H](O)[C@@]2(C)[C@@H]1C[C@@H](O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@]321 299873122 PVTKYBGIYDEZSX-CTRZAIAXSA-N 474.550 2.911 0 1 JFAF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4cc(-n5cnnn5)ccc4[nH]3)cc2)cc1 586943942 CLHDOUVSQNWIEI-UHFFFAOYSA-N 473.518 2.887 0 1 JFAF Nc1ncc(-c2cc(N3CCN4CCC[C@H]4C3)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F 653754869 CPBQHKJJICMXSA-AWEZNQCLSA-N 467.471 2.852 0 1 JFAF COC(=O)C(=O)C[C@@]1(c2ccc(OC)c(OC)c2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962974688 LBNQTIDPYUFOIP-FPTDNZKUSA-N 483.851 2.610 0 1 JFAF CN(C1CCN(CCCN2CCCc3c(ccnc3NC3CCCCC3)C2=O)CC1)S(C)(=O)=O 1857637344 GQXYMYSFCOQNEE-UHFFFAOYSA-N 491.702 2.961 0 1 JFAF COc1cnc2c(C(=O)Nc3ccc(F)c([C@]45CCC[C@H]4S(=O)(=O)N(C)C(=N)N5)c3)nccc2c1 1857638441 YRLMAKOEMOXAHN-WZONZLPQSA-N 498.540 2.577 0 1 JFAF CNC[C@]12C=CN(C(=N)NC)C[C@]13[C@H]1CC[C@@H]4CCCC[C@@H](OC)[C@@]5(O)C(C(=O)O)=C(C1)[C@]43[C@@H]5CC2 2356454192 BSXQJVDWYJGZCG-XSAJXSHGSA-N 498.668 2.703 0 1 JFAF CC(C)(O)[C@]12C[C@H](O)[C@@](C)(O1)[C@H]1[C@@H](C[C@H]3[C@@H]4[C@H](O)C=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]31C)O2 2356795980 MRLWFVNWHOFFJV-QFTAYUSJSA-N 462.627 2.913 0 1 JFAF CCOC(=O)c1cccc(NC(=O)O[C@@H]2CO[C@@H]3[C@H]2OC[C@H]3n2nnnc2Sc2ccccc2)c1 2356809602 ARMAHQUDYAYCBL-ZRNYENFQSA-N 497.533 2.957 0 1 JFAF O=C(COc1ccccc1)N[C@@H]1CO[C@@H]2[C@@H](OC(=O)Nc3cccc(C(F)(F)F)c3)CO[C@H]21 2356812030 BHQWZCIPRDGBFM-LCLWPZTBSA-N 466.412 2.984 0 1 JFAF CC=C(C)C(=O)O[C@@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)O[C@]1(C)CCC1=CN[C@H](N)C=C1 2356846739 OQGXHPKLRYEESC-TVZXLZGTSA-N 482.533 2.671 0 1 JFAF COc1ccc(-c2nnn(CC(=O)N(C3CCCC3)[C@@H](C)C(=O)NC3CCCC3)n2)cc1OC 885922 LTUBSFDORHBQDN-INIZCTEOSA-N 470.574 2.576 0 3 JFAF CC(C)C[C@@H](C(=O)NC[C@H]1CCCO1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 2136122 XICLZARINLFOAF-UHUZZHMISA-N 452.555 2.913 0 1 JFAF O=C(/C=C/c1ccc(F)cc1)NC[C@H]1CN(c2ccc(N3CCS(=O)CC3)c(F)c2)C(=O)O1 11524801 MIAZTGBIWHNJIT-FOZGUINQSA-N 475.517 2.688 0 1 JFAF O=C(NCCNc1ccc(OC(F)(F)F)cc1)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1 14971991 APPKAZSWZRTNJZ-FQEVSTJZSA-N 480.487 2.766 0 1 JFAF C[C@@H](NC(=O)c1nc(-c2ccc(Cl)cc2)no1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 29550964 SLVXSNLLEAGDAQ-XUSGNXJCSA-N 474.855 2.966 0 1 JFAF CCC1=C[C@H]2C(=O)N(N)C(SCCCN3CCN(c4ccccc4OC)CC3)=N[C@H]2S1 40412901 UFKHABPAUDMHQL-XLIONFOSSA-N 461.657 2.995 0 1 JFAF CN1CCN(C(=O)c2cc(Nc3ncc4cc(C(=O)O)n(C5CCCC5)c4n3)cn2C)CC1 84670252 RRNINKNJSOMCSD-UHFFFAOYSA-N 451.531 2.714 0 1 JFAF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@H]1CCNC1=O)C(=O)c1nccs1 84757536 OUPQSXBIRHLLJZ-QYZOEREBSA-N 486.594 2.678 0 1 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cncnc3)cnc2O[C@H]1CN(C)C(=O)c1cccc(F)c1 95708279 XIASHNOIPGUFTA-QZMQVMSPSA-N 493.539 2.670 0 1 JFAF Cn1cnc(S(=O)(=O)N2CCCCN3[C@H](C2)[C@H](c2ccc(-c4ccccc4F)cc2)[C@@H]3CO)c1 95874767 OCCYCJPDBOZLNG-CUYJMHBOSA-N 484.597 2.840 0 1 JFAF COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N[C@@H](C)CN(C)C)nc3n2)cc1CO 138935736 DRNKLHOOCMBXIS-IRXDYDNUSA-N 466.586 2.780 0 1 JFAF COc1cccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@H]2C(=O)N(C(C)C)[C@@H]4C(=O)N[C@@H]2CCCC[C@@H]2C)c1 169295560 RZFCFNKCEHOXSQ-BTCDLUBASA-N 481.593 2.888 0 1 JFAF Cn1cnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)NCCN5CCOCC5)cc4c3)n2)c1 222323890 NMGHCDCYYPTVQG-UHFFFAOYSA-N 480.960 2.817 0 1 JFAF O=C(c1nc2c(C(F)(F)F)cc(C3CC3)cn2c1Cl)N1CCN(C(=O)[C@H]2C[C@H](O)C2)CC1 299845924 MEWIYZVOAWIFHF-MQMHXKEQSA-N 470.879 2.939 0 1 JFAF COc1cc(Nc2ncc(F)c(=NC[C@@H]3CCCN(CC(F)(F)F)C3)[nH]2)cc(-n2nnnc2C)c1 473135468 QEJPCNDDGSJQJP-AWEZNQCLSA-N 495.485 2.760 0 1 JFAF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4ccc(C(=O)OC)c(OC)c4[nH]3)c2)o1 586922964 FQNYMDGFNRDKCY-UHFFFAOYSA-N 456.480 2.944 0 1 JFAF COc1cc2nc(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)[nH]c2cn1 587139648 NOBVPGYHQZRWTM-UHFFFAOYSA-N 471.308 2.556 0 1 JFAF CC(C)CCOc1cc2nc([C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)[nH]c2cc1Br 587218122 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Cc1cccc([C@@H](O)CNC(=O)C2CCN(C(=O)Cn3c(=O)sc4ccc(Cl)cc43)CC2)n1 593087 BRTWAQQFMHMIDO-IBGZPJMESA-N 488.997 2.508 0 1 JFAF COc1cccc(-n2c(=O)c3sccc3n(Cc3cc(=O)n4cc(Cl)ccc4n3)c2=O)c1 8593033 ZHGMOTMBQWVPRK-UHFFFAOYSA-N 466.906 2.932 0 1 JFAF CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CO)NC(=O)c1c[nH]c2ccccc12 26181775 ICXFOVCJWLQKMC-CLJLJLNGSA-N 498.583 2.645 0 1 JFAF COC(=O)[C@@H]1C[C@H](OC(=O)CN(C)C)C(=O)[C@@H]2[C@@]3(C)C[C@@H](c4ccoc4)OC(=O)[C@H]3CC[C@]21C 28524573 KPNODYIBPUNIRM-SRUNZJPISA-N 475.538 2.542 0 1 JFAF Cn1nc(C[C@@H](CC(=O)O)c2ccc3c(c2)OCO3)cc1OCCc1ccc2c(n1)NCCN2 34209300 AHZHHMWUUGETMN-INIZCTEOSA-N 465.510 2.804 0 1 JFAF O[C@@](CN1CCN(CCCOc2ccccc2)CC1)(Cn1cncn1)c1ccc(F)cc1F 45288143 MLSSUXIIUSPNIK-DEOSSOPVSA-N 457.525 2.531 0 1 JFAF CC(C)S(=O)(=O)N1CCN(c2cnn(-c3cccc(F)c3)c(=O)c2O[C@H]2CC[C@@H](F)C2)CC1 66066241 IIYRCYKWLXYHME-MJGOQNOKSA-N 482.553 2.501 0 1 JFAF CCCCCOc1cc2c(c(OCCCCC)c1OC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O 84596786 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CCNc1nc(S(=O)(=O)c2ccc(=N)[nH]c2)ccc1-c1ccc([C@](C)(O)C(F)(F)F)cn1 473137691 ZNYWQWSQKLMSTM-IBGZPJMESA-N 467.473 2.986 0 1 JFAF COC(=O)c1cc2[nH]c([C@@H](NS(=O)(=O)c3ccc(CNC(C)=O)cc3)C(C)C)nc2cc1OC 586932559 GZSDIUMRJAUXES-NRFANRHFSA-N 488.566 2.670 0 1 JFAF COc1cc(OC)c2c(c1)C(=O)N(C)C(=O)[C@]21N[C@H](C)Cc2ccc(F)c(Br)c21 587762320 SLHVNABLKRRQLT-LADRHHBVSA-N 463.303 2.995 0 1 JFAF COc1cc(OC)c2c(c1)C(=O)N(C)C(=O)[C@@]21N[C@H](C)Cc2cc(Br)c(F)cc21 587763441 ZCBVIXKLRSSVSE-UZJPJQLHSA-N 463.303 2.995 0 1 JFAF Cc1sc2ncn(CC(=O)N3C[C@@H](C)C[C@@H](C)C3)c(=O)c2c1S(=O)(=O)N1C[C@@H](C)C[C@H](C)C1 621439963 ZSOBEFWVUWKDAM-YVSFHVDLSA-N 494.683 2.938 0 1 JFAF CC(=O)N(C)[C@@H]1Cc2cn(c3ccccc23)C(=O)c2ccccc2NC(=O)[C@H]2CCCN2C1=O 2356632098 VSOGHCWPRMMCAA-DHIUTWEWSA-N 458.518 2.662 0 1 JFAF CC(=O)O[C@@H]1C[C@](C)(OC(C)=O)[C@H]2[C@@H]([C@@H]3O[C@@H]2C[C@](C)(O)[C@H](O)CC[C@]3(C)OC(C)=O)[C@H]1C(C)C 2356790060 FBFIRVCUCZFNKV-OJXVDRNESA-N 498.613 2.533 0 1 JFAF O=C(Nc1cccc(C(F)(F)F)c1)O[C@@H]1CO[C@@H]2[C@H](NS(=O)(=O)Cc3ccccc3)CO[C@@H]12 2356870793 XUTBDRAMEBIAOF-MKXGPGLRSA-N 486.468 2.908 0 1 JFAF CS(=O)(=O)c1ccc(CN2CCN3C(C(=O)Nc4ccc(F)c(Cl)c4)=COC3=NC2=O)cc1 205214047 XFHDODSRLHNUBU-UHFFFAOYSA-N 492.916 2.987 0 3 JFAF CSc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@H](NC(=O)CCCN)C[C@@H]2C(=O)N3)cc1 33876106 MRGXGLPGGQFIJN-LAUBAEHRSA-N 452.580 2.856 0 1 JFAF biogenic CCc1nc(C(=O)N[C@@H](CSCc2ccccc2)C(=O)N[C@@H]2CCCCNC2=O)cs1 82071457 CEJMLJKOGSNOHK-SJORKVTESA-N 460.625 2.522 0 1 JFAF CNC(=S)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 82172348 PROIRSYSRRXNKA-RBUKOAKNSA-N 476.643 2.530 0 1 JFAF O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@@H](CO)O1)NCc1cccnc1 95869040 DHGFWEOLEBSQAS-FEGXGRLVSA-N 480.565 2.847 0 1 JFAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCCc3ccncc3)O[C@@H]1CO2 95888750 HZZTWFWGGHUSNW-IEIRFRATSA-N 480.565 2.560 0 1 JFAF O=C(Cc1ccccn1)NCC[C@H]1CC[C@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H](CO)O1 95906960 FLNGFCNGRSDFAH-HSALFYBXSA-N 480.487 2.879 0 1 JFAF Nc1ncc(-c2ccc(C3(c4noc(-c5cccnc5N5CCOCC5)n4)CCC3)cn2)cn1 96175533 WZTUEXFYVNCSSM-UHFFFAOYSA-N 456.510 2.872 0 1 JFAF N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)Cc3ccccc3)CC2)C1 118806271 PEVDFLNZLMHOII-UHFFFAOYSA-N 480.576 2.980 0 1 JFAF O=C(C[C@H]1C/C=C/CCCCC(=O)OC[C@H]2CCCN2C1=O)N[C@H](CO)Cc1ccccc1 169299471 SYUWSTRWRPEZPN-ZYOIUEBMSA-N 456.583 2.767 0 1 JFAF O=C(N[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)N[C@@H](CCc1ccccc1)C(=O)CO)OCc1ccccc1 169314216 ASQLHHFYZKKBHM-LJDQNPOQSA-N 462.546 2.783 0 1 JFAF COc1ccc(NC(=S)NC2CCN(CCn3c(=O)ccc4ncc(OC)cc43)CC2)cc1 299832211 SSVMNUJXPQPUIL-UHFFFAOYSA-N 467.595 2.865 0 1 JFAF COC(=O)[C@@H]1Cc2ccc(OC)cc2[C@]12N[C@@H](C(=O)O)Cc1cc(OC(F)(F)F)ccc12 962647810 YPIHJUDOZDBMHE-UEXGIBASSA-N 451.397 2.782 0 1 JFAF Cc1ccc(Nc2nc(N3CC[C@H](NC(=O)c4ccc(C(=O)O)cn4)C3)nc3c2COC3)cc1C 1857768188 MIGNXFGBOCCXMK-SFHVURJKSA-N 474.521 2.969 0 1 JFAF O=C(N[C@@H]1CCN2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]2C1)[C@@H](O)c1ccccc1 2356308482 WKTMQGSVOGXEEE-NXHRZFHOSA-N 458.312 2.599 0 1 JFAF CC(C)CC(=O)OCC1=CO[C@H](OC(=O)CC(C)C)[C@@H]2[C@@H]1C[C@H](O)[C@@]2(O)COC(=O)CC(C)C 2356599280 SNWJEAGXJFVRPD-QCFNLOJCSA-N 484.586 2.723 0 1 JFAF COc1cccc2c1[C@H](O)[C@]13C[C@H](O)C[C@@]1(C(=O)NC3=O)[C@H]2Oc1cc(C)cc2ccc(O)cc12 2356793205 KHQHTWRIVUHCCB-BATCUPSDSA-N 475.497 2.813 0 1 JFAF COc1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@H](NC(=S)Nc4ccc(N(C)C)cc4)CO[C@@H]23)cc1 2356860185 UCOHENOSNKQIIL-NCYKPQTJSA-N 472.567 2.831 0 1 JFAF CCc1c(Cl)nc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)N)cc1 13527080 IXWBIKWOTKPVPK-UHFFFAOYSA-N 466.973 2.714 0 1 JFAF COc1ccccc1CN(C[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CCOCC1)C(C)=O 13746501 OVTQARHNDMVPMZ-QHCPKHFHSA-N 478.593 2.585 0 1 JFAF N=C(N)c1ccc2[nH]c(C(=O)N3CCC(C(=O)N[C@H](CC(=O)O)c4ccccc4)CC3)cc2c1 13776119 PYTVFHSWPMQZDQ-HXUWFJFHSA-N 461.522 2.636 0 1 JFAF O=C(O)C[C@@H]1CCN(C(=O)COc2ccccc2)C[C@@H]1CCN1CCN(c2ccccn2)CC1 20463378 REZIFQPLKDHQFC-VXKWHMMOSA-N 466.582 2.612 0 1 JFAF biogenic O=C1NC(=O)C(c2cnc3cnccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCCCC1)CC2 28125636 HVIKGCPTKADTTQ-UHFFFAOYSA-N 495.543 2.673 0 1 JFAF Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCOC[C@H]2C(=O)NCCCCC(=O)O)cc1 28366497 WUPCEIAVCKKODC-QFIPXVFZSA-N 496.564 2.780 0 1 JFAF COc1ccccc1N1CCN([C@H](C)CN2C(=O)[C@@H]3[C@@H](c4ccccc4N3C)N(C)C2=O)CC1 40938925 IBHOBZKHIRDAAI-QFWMQHCXSA-N 463.582 2.659 0 1 JFAF CCCCOCCCNC(=O)[C@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)c1cnccn1 82214086 LAIYTQFKMRHMMU-JTHBVZDNSA-N 470.570 2.608 0 1 JFAF COc1ccc(CS(=O)(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1NCC(=O)O 84614969 JSWLIKDWZHTOTI-BQYQJAHWSA-N 451.497 2.803 0 1 JFAF O=C(NCC[C@@H]1CC[C@H](NC(=O)c2ccc3c(c2)OCO3)[C@H](CO)O1)Nc1cc(F)ccc1F 95676707 KQJSIDVYPJWNIL-WJPUGNRLSA-N 477.464 2.544 0 1 JFAF CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)NC(C)C)C[C@H](C)[C@H](OC)CN(C)C2=O 95688307 ZZBQIECMHJMKGQ-XGHQBKJUSA-N 462.591 2.959 0 1 JFAF 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CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1[C@H](C)CC 299875844 DOVNHMCXSJOGPI-AAIMPIBUSA-N 472.630 2.730 0 1 JFAF O=C(CN1C(=O)C2(OCCCO2)c2cc(Br)ccc21)Nc1ccc(C(=O)O)cc1 473100609 IJTFGULMUWWUBW-UHFFFAOYSA-N 461.268 2.722 0 1 JFAF CC(C)(C)OC(=O)N1C[C@@H](c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)C(F)(F)C1 587131929 GHDPFRXQPVOTAP-AWEZNQCLSA-N 472.514 2.553 0 1 JFAF CCc1ccccc1-n1c(C)c(Br)n2c3c(=O)n([C@H](C)C(C)=O)c(=O)n(C)c3nc12 621431757 GUELIAZZVBNYRG-LLVKDONJSA-N 472.343 2.922 0 1 JFAF COc1ccc(NC(=S)NC[C@H]2CN(c3ccc(N4CC5(COC5)C4)c(F)c3)C(=O)O2)cc1 1772634340 QMKVNLRYOWFUKV-SFHVURJKSA-N 472.542 2.983 0 1 JFAF CC(=O)O[C@@H]1C[C@]2(C)Oc3cc(C)oc(=O)c3C[C@@H]2[C@@]2(C)[C@@H]1C(C)(C)OC(=O)C[C@H]2OC(C)=O 2356626060 JIWKBWNNTKHAMQ-CNFSIHLWSA-N 476.522 2.873 0 1 JFAF CN(C)c1ccc(-c2ccnc(N[C@@H]3CO[C@@H]4[C@H](NC(=S)NC5CCCCC5)CO[C@H]34)n2)cc1 2356825031 HBASCOLXGMBHRJ-SSGKUCQKSA-N 482.654 2.953 0 1 JFAF COc1cc(C(=O)[C@@H]2CO[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@H]2CO)cc(OC)c1OC 13372138 OSSWRYDRMYTQHI-DMPWYTOCSA-N 462.495 2.917 0 1 JFAF biogenic CN(CCCc1ccc(F)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCNCC2)n1 13492566 XYHKCYDTSYOWPV-UHFFFAOYSA-N 465.577 2.850 0 1 JFAF Cc1c(Cl)c(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](C=C(CO)[C@@]12O)CC(C)(C)[C@@H]3O 14681023 PBSFHHQIJGTBQH-AUOOJFSGSA-N 452.931 2.682 0 1 JFAF endogenous,in-man CCCC[C@H](C)[C@H]1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O1 14858888 ZKSLFHXTWGEITF-UUWFGAOWSA-N 487.641 2.891 0 1 JFAF CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4ccccc4)CC3)c(F)c2)C(=O)O1 26843035 OBENZBMAMXREGC-CLNPQZTCSA-N 466.513 2.649 0 1 JFAF COc1ccc(-n2ncc(C(=O)N[C@H](C)[C@](O)(Cn3cncn3)c3ccc(F)cc3F)c2C)cc1 29544216 ZTXLGJNIRHZJOK-VOIUYBSRSA-N 482.491 2.765 0 1 JFAF COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)CCCO[N+](=O)[O-])CC2 38473345 PBENYRXZHFCJRZ-KRWDZBQOSA-N 488.493 2.840 0 1 JFAF O=C(NC[C@@H](O)c1cccnc1)c1ccc(N2CCC3(CCc4c(F)ccc(F)c4O3)CC2)nn1 45353052 VGUYFKPHZLTTGZ-OAQYLSRUSA-N 481.503 2.977 0 1 JFAF COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1OC[C@@H]1CCCCN1 72142267 TUZYHVMKMCQENB-NRFANRHFSA-N 497.688 2.807 0 1 JFAF CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CCSC 82167897 WYWUUWBRZAVHSR-FGZHOGPDSA-N 490.670 2.518 0 1 JFAF CC(C)(C)OC(=O)NCc1cn([C@H]2C[C@@H](C(=O)N3CCCC3)N(C(=O)OCc3ccccc3)C2)nn1 95576274 LWHMUBUYHQTDMK-SFTDATJTSA-N 498.584 2.877 0 1 JFAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3cc(C)on3)cc2OC[C@@H](C)N(C(=O)C2CC2)C[C@H]1C 95679446 UITYQWZITGGDNO-LNPFQXMTSA-N 498.580 2.978 0 1 JFAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@H]1CN(C)C(=O)C1CC1 95702193 XOOCBYNBPMPXEZ-PNCHPQGNSA-N 472.607 2.991 0 1 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(C)(=O)=O)ccc2O[C@H]1CN(C)CC1CCCCC1 95820668 HMWVOJUROSTQGR-IECBHUPTSA-N 495.686 2.719 0 1 JFAF CCNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Nc4c(C)noc4C)cc3C(=O)N2C)O1 95888137 IMYHLWJJVLECKD-IMFGXOCKSA-N 485.541 2.842 0 1 JFAF Cn1cnc(S(=O)(=O)N2C[C@H]3[C@@H](C2)[C@]3(CNC(=O)c2cccc(C(F)(F)F)c2)CC2CC2)c1 103260050 ANXDNNFEJXJPFZ-RMFSNUHRSA-N 482.528 2.906 0 1 JFAF COc1cccc(Nc2ccnc3[nH]c4ccc(S(=O)(=O)N5CCN(CCO)CC5)cc4c23)c1 103297572 PUKNKXZDTFQUDJ-UHFFFAOYSA-N 481.578 2.767 0 1 JFAF CCOc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)NCCCN1CCN(C)CC1 104213878 BJIVPQAPUAHNES-VPUSJEBWSA-N 493.652 2.997 0 1 JFAF CS(=O)(=O)Nc1cccc(S(=O)(=O)c2ccc(NC(=O)/C=C/c3cccnc3)cc2)c1 142164485 NPKCJLQSNUYBMX-KPKJPENVSA-N 457.533 2.938 0 1 JFAF COc1ccccc1N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CC1 148067410 FNLHEMLHZOFHTK-UHFFFAOYSA-N 477.540 2.829 0 1 JFAF COc1cc(C(=O)C(=O)N2[C@H]3CCC[C@H]2[C@@H]2c4cc(F)ccc4CCN2C3=O)cc(OC)c1OC 169353172 LBLTWQAWIYVBFM-IPJJNNNSSA-N 482.508 2.924 0 1 JFAF COC(=O)[C@@]1(CCSC)N[C@@H](c2ccc(O)cc2)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21 169354909 NKHFTZBGCLGXNM-GBPOLFSSSA-N 458.511 2.646 0 1 JFAF CCCS(=O)(=O)Nc1cccc(-c2[nH]c(C3CC3)nc2-c2ccnc(NCCC(N)=O)n2)c1F 169694700 ZUTNYYUYPPGORK-UHFFFAOYSA-N 487.561 2.989 0 1 JFAF O=C1C[C@@H](Cc2ccccc2)NC(=O)[C@H]1C(=O)Nc1ccc(S(=O)(=O)c2ccccc2)cc1 169727292 PYEKEDNJGNEALU-AUSIDOKSSA-N 462.527 2.774 0 1 JFAF O=C(O)CN1C(=O)[C@H]2[C@H]3C[C@@H]([C@H]4Sc5nc(O)sc5[C@H](c5ccc(F)cc5)[C@H]34)[C@@H]2C1=O 195405282 XPYPCAVHRVTFLO-KVZJVLLXSA-N 460.508 2.546 0 1 JFAF CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H]5O[C@]56CCCC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1 238735850 OILCCDVXJXTPHF-LFCBYZEKSA-N 488.621 2.978 0 1 JFAF O=C(c1ccc2nc(-c3ccnc(Br)c3Cl)[nH]c2c1)N1CCN(CCO)CC1 587007785 ROKKIHVFZATLTO-UHFFFAOYSA-N 464.751 2.791 0 1 JFAF CCOC(=O)N1CCN(c2nc3ccccn3c(=O)c2[C@@H]2CC(=O)c3cc(C)cc(N)c3O2)CC1 587394897 LDBQDWVHVXYNAT-IBGZPJMESA-N 477.521 2.570 0 1 JFAF COC(=O)C(=O)C[C@@]1(c2c(C)nn(C)c2C)N[C@H](C)Cc2ccc(F)c(Br)c21 587754549 DULRPRRXAQYICX-SBKAZYGRSA-N 452.324 2.849 0 1 JFAF CC(C)OC(=O)OCOP(=O)(C[C@H](CCC(=O)O)C(=O)O)OCOC(=O)OC(C)C 653723891 HLAUKJDSDYCUEC-LBPRGKRZSA-N 458.353 2.817 0 1 JFAF C[C@@H](N1C(=O)C(=O)N(Cc2cccc(Cl)c2)C1=O)[C@]1(C)N[C@H](C(=O)O)Cc2cccc(F)c21 962891669 CCQFDFYBIKKYIP-PPQMZZLJSA-N 473.888 2.673 0 1 JFAF CN(C)c1cccc([C@@H]2c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)c1 963706630 WCGJFOFRBNFWGJ-CCDWMCETSA-N 459.546 2.956 0 1 JFAF CN(c1cccc(CO)c1)c1nc(Nc2cc(N3CCOCC3)cc(S(C)(=O)=O)c2)ncc1F 1772630476 VWEBEVMRPSIULB-UHFFFAOYSA-N 487.557 2.860 0 1 JFAF COc1cc(-n2c3c(c4nc[nH]c(=N)c42)CCC3)ccc1NC(=O)Cc1ccc(C2(O)COC2)cc1 1857567024 AZDJWPOAGUJFKD-UHFFFAOYSA-N 485.544 2.729 0 1 JFAF Cc1ccc(C(=O)NCc2cn(C)nn2)cc1S(=O)(=O)Nc1ccc(-c2ccno2)cc1 1857749536 BKZJCILNXHNLCP-UHFFFAOYSA-N 452.496 2.509 0 1 JFAF CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CN=c3nc(O)c4c([nH]3)CCC4)c(F)c2)o1)C(C)C 1857753053 RTJBFYZLSRSBJA-NRFANRHFSA-N 481.528 2.604 0 1 JFAF CC1=C(CO)C(=O)O[C@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4C[C@H](O)[C@@]5(O)[C@H](O)CCC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 2356680046 RYHUVBZFHPPSHQ-QCJTWLLVSA-N 490.637 2.531 0 1 JFAF O=C(Cn1c(=O)c2cccn2c2ccccc21)NCCCN1CCN(c2ccc(F)cc2)CC1 9406252 HZGZXCPCTCRQGY-UHFFFAOYSA-N 461.541 2.722 0 3 JFAF CCOC(=O)[C@H]1[C@H]2COc3ccc(OC)cc3[C@@H]2N2C(=O)CN(Cc3ccc(OC)cc3)C(=O)[C@@]12C 36389009 QNGBAAYEVDPFGO-UODYQJQCSA-N 494.544 2.576 0 3 JFAF CC(C)(C)[C@@H]1COC(=O)[C@H](Cc2ccc(F)cc2)CC/C=C\C[C@@H](CC(=O)NCCO)C(=O)N1 61948556 KYSBGEYKILVLBE-XAMWTEFNSA-N 476.589 2.913 0 3 JFAF CCOc1ccccc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)NCCN1CCOCC1 4039151 HRLRHVORPQGTTH-ILBGXUMGSA-N 466.582 2.692 0 1 JFAF COc1ccc([C@@H](OC(C)=O)[C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c(C(=O)O)c1OC 14612474 BHGUILBSZCQXQU-VQTJNVASSA-N 473.478 2.973 0 1 JFAF biogenic CC(C)(Oc1ccc(F)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1 28123433 HCGZGYHYCJXPPT-HSZRJFAPSA-N 471.573 2.549 0 1 JFAF COc1ccc(-c2cnc3nc(N)nc(N4CCN(C(=O)CCc5ccccc5)CC4)c3n2)cc1OC 34587865 UBTAWXARMVVPGC-UHFFFAOYSA-N 499.575 2.968 0 1 JFAF C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3cccc(NS(C)(=O)=O)c3)nc2n1 59258218 YFHYBVPUENFERK-IRXDYDNUSA-N 498.609 2.514 0 1 JFAF C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@H]4[C@H](C[C@@H](O)[C@]3(C)[C@H]1[C@@H]2CO)[C@@]1(C)CC[C@H](O)CC1=C[C@@H]4O 73167885 PCEWBRGBILPORW-VRLSNFSKSA-N 462.627 2.628 0 1 JFAF COc1cc2nc(NCCCNC(=O)c3ccoc3)nc(NCCCN3CCCC3=O)c2cc1OC 82118631 QMXDBHCJHRIEAG-UHFFFAOYSA-N 496.568 2.896 0 1 JFAF Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)[C@H]2CC[C@H](CC(=O)O)O[C@H]2CO3)cc1 95888667 CYCKPJCRWPEVAR-PBEJRMEISA-N 474.535 2.651 0 1 JFAF COc1cc2nc(N3CCC(NC(=O)c4cccc(N(C)C)c4)CC3)nc(N)c2cc1OC 96901940 SOPSXVILFYJBRG-UHFFFAOYSA-N 450.543 2.694 0 1 JFAF NC(=O)n1cc(NC(=O)N2[C@H](C(=O)NCc3cncc(Cl)c3)C[C@H]3C[C@H]32)c2ccccc21 143938271 WGCYZVNNJOHHHV-ZNOIYHFQSA-N 452.902 2.928 0 1 JFAF CN1CCN(Cc2ccc(C(=O)Nc3sc(-c4ccncc4Cl)nc3C(N)=O)cc2)CC1 149918904 SGSXSDRBQOSVBH-UHFFFAOYSA-N 470.986 2.957 0 1 JFAF CC1=C(C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)O/C=C\[C@@](C)(O)C(=O)[C@@H](C)C/C=C/[C@H]3[C@@H]1O 169291354 WDDZJZXADGVZLS-LLULKBTISA-N 495.572 2.993 0 1 JFAF CC(C)S(=O)(=O)c1ccc([C@H](C)Nc2ncc(F)c(N3C(=O)OC[C@@H]3[C@@H](C)O)n2)cc1 221908395 AKIWXGQITISGLG-OGHNNQOOSA-N 452.508 2.677 0 1 JFAF COC(=O)Nc1nc2ccc([C@]3(O)c4ccccc4C(=O)N3c3cccc(C(N)=O)c3)cc2[nH]1 231538843 MOYAPNCXSQAKCM-DEOSSOPVSA-N 457.446 2.694 0 1 JFAF COc1ccccc1N1CCN(C[C@H]2COC3(CCN(C(=O)c4ccccc4)CC3)O2)CC1 299835799 LVRQFEKCQMNAQB-QFIPXVFZSA-N 451.567 2.865 0 1 JFAF CC[C@@H](C)[C@H](NC(=O)[C@H](CC(C)C)N[P@](=O)(O)CNC(=O)OCc1ccccc1)C(=O)O 299844741 WXJWRPSIWAFMIG-NJAFHUGGSA-N 471.491 2.676 0 1 JFAF Nc1ccnc2[nH]c(CCNS(=O)(=O)c3cc(Br)ccc3Br)nc12 586943360 SRHAEZKJYXLRIE-UHFFFAOYSA-N 475.166 2.586 0 1 JFAF COc1ccc(Cc2nc3cc(C(F)(F)F)ncc3[nH]2)cc1S(=O)(=O)N1CCOCC1 586957302 XNJHJGCHORQNMU-UHFFFAOYSA-N 456.446 2.597 0 1 JFAF CCOC(=O)N1CCN(c2nc3ccccn3c(=O)c2[C@H]2CC(=O)c3cc(C)cc(N)c3O2)CC1 587394901 LDBQDWVHVXYNAT-LJQANCHMSA-N 477.521 2.570 0 1 JFAF CN1CCc2c(Br)cccc2[C@]1(C)C1=C2C(=O)N(c3ccccc3)C(=O)[C@H]2ON1 963290479 WUSSEBOAHJBBRI-PGRDOPGGSA-N 454.324 2.883 0 1 JFAF 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KYUITHRQCOCAQE-UHFFFAOYSA-N 453.996 2.838 0 1 JFAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(C5=C(N)C(C)(C)OC5=O)[nH]c4c3)cc2)CC1 587255846 ZOJABRJYPHHPJL-UHFFFAOYSA-N 488.592 2.610 0 1 JFAF C[C@]1(O)C[C@H](OC(=O)c2ccccc2)[C@]2(C)[C@H](CC[C@H](O)[C@@]2(C)O)[C@]1(C)C=CC1=CC(=O)OC1 2356489908 OLMPIDWZCBHRNQ-CFKSBEDASA-N 470.562 2.941 0 1 JFAF CC(C)CCCCCCCCCCCCCCOC[C@H](O)CO[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O 2356664232 MZUCYYRVQARIGH-JTCYRHKZSA-N 462.668 2.934 0 1 JFAF CC1=C[C@H](CNC(=O)c2cncnc2)[C@H](C(C)C)C[C@@H]1CC(=O)N1CCN(C2=CC=C[CH]N2)CC1 2356857281 HZCZJOZMUKRBPZ-AKFKNWHVSA-N 477.633 2.758 0 1 JFAF CCCCCCN1CCN([C@H]2CN(Cc3cn(Cc4cc(C)cc(C)c4)nn3)S(=O)(=O)C2)CC1 95570231 MPVDASMLHDTREO-VWLOTQADSA-N 488.702 2.655 0 3 JFAF O=C(O)CCC(=O)N1N/C(=C2/C(=O)N=c3ccc(Cl)cc3=C2c2ccccc2)C[C@H]1c1ccco1 104033600 ABLURRRQAQVXEY-VHVXKRGMSA-N 489.915 2.889 0 3 JFAF COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCCOCCO)c(OC)c1OC 4205746 MNDQTVOTQBZOAY-ICSRJNTNSA-N 478.929 2.583 0 1 JFAF CCCC[C@H](C)C[C@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)C[C@@H](C(C)C)OC1=O 13408020 DAWAFKBGVLXVTN-DJOQTYEBSA-N 487.641 2.891 0 1 JFAF O=C1CC2(CC[C@@H](O)C2)CC(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1 13650158 OXWHAAOUFXSEQT-GOSISDBHSA-N 456.612 2.879 0 1 JFAF C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O 34226395 HWMBMUPESDGTNC-FIRPJDEBSA-N 456.564 2.897 0 1 JFAF COc1cc(O)c2c(c1)/C=C/CC(=O)NCCCOCCCNC(=O)CCC[C@H](C)OC2=O 40880937 OCJVBMRZQOSPOK-AUNFYEFLSA-N 462.543 2.563 0 1 JFAF C[C@H]([C@H](O)CCC(C)(C)O)[C@H]1CC[C@@]2(O)[C@@H]3CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C 70451105 MSFNGOWODGGQNW-YZENLCTGSA-N 466.659 2.819 0 1 JFAF biogenic,in-vitro CCCOCCn1c(=O)nc(NC2CCC(C(=O)O)CC2)c2nnc(-c3ccc(OC)nc3)cc21 73195777 NKQQFEHXBMSBBI-UHFFFAOYSA-N 482.541 2.739 0 1 JFAF COc1cc2nc(N3CC[C@@H](NC(=O)c4cnccn4)C3)nc(NCc3ccco3)c2cc1OC 82119138 MNQAOSFTEQYSAR-OAHLLOKOSA-N 475.509 2.651 0 1 JFAF O=C(NC[C@@H]1CCCO1)[C@@H]1C[C@H](O)CN1c1nc(-c2ccc(Br)cc2)cs1 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Cc1ccc(CN2C(=O)CO[C@H](C)[C@H]2C(=O)N2CCC[C@H](CNC(=O)OC(C)(C)C)C2)cc1 169345826 ZOEDTPUJXMAFAX-UZKOGDIHSA-N 459.587 2.874 0 1 JFAF CCc1ccc(-c2c(-c3nn(C)c4ncnc(N5CC[C@H](S(C)(=O)=O)C5)c34)cnn2C)cc1 169706077 HQJXEKCFKZVKHI-KRWDZBQOSA-N 465.583 2.617 0 1 JFAF COc1ccccc1N1CCN([C@H](C)CCN2C(=O)N[C@H]3c4ccccc4O[C@H]3C2=O)CC1 195235521 SUPURMMCQVEOPY-MQNAVGNWSA-N 450.539 2.650 0 1 JFAF C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1[C@@H](C)CC 299876186 FFLUUXLRVNZUEJ-MTNREXPMSA-N 491.032 2.932 0 1 JFAF COc1cc2nc(C3CCN(C(=O)NC4CCN(S(C)(=O)=O)CC4)CC3)[nH]c2cc1Cl 586955068 FJGIQZKYTQPCEO-UHFFFAOYSA-N 469.995 2.538 0 1 JFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(S(=O)(=O)NCCC(=O)O)cc2)N1 587843321 YNGQVEYVUIVVDB-WYRIXSBYSA-N 471.348 2.965 0 1 JFAF C[C@]1(F)CCN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc(N3CCN4CCC[C@@H]4C3)n2)C1 653750423 NINPREOKDHTZDV-QRQCRPRQSA-N 463.508 2.945 0 1 JFAF Cc1nnc2c(NC(C)C)nc(-c3nc4cnc(N5CCOCC5)cc4n3C[C@H]3CCCO3)cn12 1772572197 PSVNUTDDCMYBSK-QGZVFWFLSA-N 477.573 2.680 0 1 JFAF NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(S(=O)(=O)c2ccccc2)cc1Cl 1857566441 VCTHPGGSJKHJDI-UHFFFAOYSA-N 456.973 2.883 0 1 JFAF Cc1noc(N2C[C@@H]3CC[C@H](C2)[C@H]3N=c2nc3c(OCC(F)(F)C(F)(F)F)cccn3[nH]2)n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c1c2c(cc3nc(O)oc13)[C@]1(C[C@@]34NC(=O)[C@@]5(CCCN5C3=O)C[C@@H]4C1(C)C)C(=O)N2 2356785370 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CDTMPWYDQKWYFT-HISJLXFRSA-N 476.566 2.992 0 1 JFAF biogenic O=C1[C@@H](NS(=O)(=O)c2ccc3c(Cl)c[nH]c3c2)CCN1c1ccc2c(c1F)CCNC2 66103602 PAJNGUISCKVUKW-KRWDZBQOSA-N 462.934 2.690 0 1 JFAF COc1ccccc1C(=O)c1cnc(NC2CCN(S(=O)(=O)Cc3ccccc3)CC2)nc1N 72175596 YXLXURJWVYAMTN-UHFFFAOYSA-N 481.578 2.705 0 1 JFAF CCCNC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)CC)cc2OC[C@H]1C 95691366 WYILBQVQDSLHTR-CSODHUTKSA-N 462.591 2.961 0 1 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cncnc3)cnc2O[C@@H]1CN(C)C(=O)c1cccc(F)c1 95708545 XIASHNOIPGUFTA-SEPYTNNBSA-N 493.539 2.670 0 1 JFAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(Cc1ccncc1)CC31CN(C(=O)NC(C)C)C1 95796100 OSPDSGIUUQXALI-JOCHJYFZSA-N 463.582 2.803 0 1 JFAF O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@H]2[C@H](CO)O1)NCC1CC1 95901016 GLTVTIDBZPANQC-CKRMUJODSA-N 480.517 2.578 0 1 JFAF Nc1ncc(-c2ccc(C3(c4noc(-c5ccc(N6CC[C@H](O)C6)nc5)n4)CCC3)cn2)cn1 96175452 DOLUEZAZIQUQJF-SFHVURJKSA-N 456.510 2.607 0 1 JFAF Cn1ccc(NC(=O)[C@H](CC2CCOCC2)n2ncc3c(S(=O)(=O)C4CC4)cccc32)n1 149350710 KSQIDLKRSFWITH-IBGZPJMESA-N 457.556 2.702 0 1 JFAF CC(C)c1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)O[C@H](C)C3)cc1 206066856 ZVYPQGNZVSHGIO-DCTTWONDSA-N 462.970 2.893 0 1 JFAF C[C@H](NC(=O)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1)[C@@H](O)c1ccccc1 299878951 JZFMOJSVONNBAT-KRWYSWARSA-N 488.588 2.947 0 1 JFAF COC(=O)c1cc(Br)c2[nH]c([C@@H](NS(=O)(=O)c3ccc(OC)cc3)[C@@H](C)O)nc2c1 586938778 REQBFUCQNASJTK-HWPZZCPQSA-N 498.355 2.521 0 1 JFAF COc1cc2c3c(c1)O[C@@](C)(c1ccc(S(=O)(=O)N4CCCC[C@@H]4C(=O)O)cc1)[C@@H](C2)C3=O 587450931 WAELNGRMALLGNY-GLDPYIMESA-N 471.531 2.986 0 1 JFAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@H]2c1cnc2c(C(N)=O)cnn2c1 963841012 FNEHLLXFPCWASK-OXQOHEQNSA-N 465.510 2.863 0 1 JFAF COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CNS(=O)(=O)c2ccc(C)cc2)cc1 1857544756 FXPAMGDUMIMFTL-DEOSSOPVSA-N 495.601 2.672 0 1 JFAF Cc1ccc(-c2c[nH]c(=NCc3c(F)ccc4c3CCO4)n3cnc(S(C)(=O)=O)c23)c(C)n1 1911580063 BXNZBHMPQIUISX-UHFFFAOYSA-N 467.526 2.920 0 1 JFAF O=c1nc([C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)nc2n(Cc3cccc(Cl)c3)[nH]nc1-2 104179596 BMMXRGGTWDMALQ-MRXNPFEDSA-N 484.969 2.736 0 3 JFAF Cc1cc(C)c2c(c1)C(=O)N([C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](C)C(=O)N2 755937 IKGJKYBDSOPMIP-ZJSXRUAMSA-N 492.620 2.536 0 1 JFAF CCOc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCN2CCOCC2)cc1 769386 IWKSXJHWFFBWSG-ZCYQVOJMSA-N 466.582 2.692 0 1 JFAF COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC(C)=O)[C@H]3COC(=O)[C@@H]23)OCO4)cc(OC)c1OC 1733627 SASVNKPCTLROPQ-NRVXSKMLSA-N 456.447 2.980 0 1 JFAF O=C1C[C@@]2(C(=O)N1)C(=O)N(Cc1nc3cc(C(F)(F)F)ccc3s1)C(=O)c1ccccc12 3794710 PQQXXUSIXVOGFT-HXUWFJFHSA-N 459.405 2.782 0 1 JFAF COc1cc(Cl)c(C(=O)N2C[C@@H](OCc3ccccc3)C[C@@H]2C(=O)N[C@@H](C)CO)cc1OC 4417438 VAEWSLUXWSUAPI-RIFZZMRRSA-N 476.957 2.654 0 1 JFAF Cc1ccc(S(=O)(=O)NCCc2ccc(/C(=C\C(=O)NCC(=O)O)c3cccnc3)cc2)cc1 13733246 NSSWDSHYFAAKHJ-HZHRSRAPSA-N 479.558 2.544 0 1 JFAF CCOC(=O)[C@H](Oc1ccc2c(c1)CN(C(=N)N)CC2)c1ccc(OC2CCNCC2)cc1 13782204 GAHLUDHIYSFPBN-HSZRJFAPSA-N 452.555 2.752 0 1 JFAF COc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)Nc2nnc(S)s2)cc1OC 13796974 FRFIXEYGXTUTBO-HNNXBMFYSA-N 473.580 2.893 0 1 JFAF CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CC(C)(C)CC(=O)N1C[C@@H](C(=O)OC)Cc2ccccc21 13908264 VROPGBJWKDHPPG-ANZJIFDASA-N 489.657 2.802 0 1 JFAF CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)[C@](C)(c1ccccc1)O2 14966410 UQHQDWYHACOCCN-VWLOTQADSA-N 460.538 2.647 0 1 JFAF O=C(NC[C@H]1CCCO1)[C@H]1CCCN(S(=O)(=O)c2ccc3[nH]c(-c4ccccc4)nc3c2)C1 20510452 UIESNEFMDKSNJW-RBUKOAKNSA-N 468.579 2.926 0 1 JFAF CN(C[C@H](O)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ncnc2nc[nH]c12 22935810 XRMINRSWXZHYGJ-QFIPXVFZSA-N 493.562 2.835 0 1 JFAF O=C(O)[C@@H](NC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NCP(=O)(O)O)c1ccccc1 27556114 NUGZWZGJOFRYRK-YADHBBJMSA-N 468.446 2.932 0 1 JFAF Nc1nc(NCCN2CCN(c3c(F)cc(F)cc3F)CC2)cc2nc(-c3ccco3)nn12 28379946 RXALMGKAHHEOOI-UHFFFAOYSA-N 458.448 2.618 0 1 JFAF CCCn1c(=O)c2[nH]c(-c3cnn(CC(=O)Nc4ccccc4Cl)c3)nc2n(CCC)c1=O 28564212 VGQQNYGQHGACFL-UHFFFAOYSA-N 469.933 2.862 0 1 JFAF C[C@H]1CCCCC[C@H](O)C(=O)[C@H](S[C@@H]2CC(=O)O[C@H](C)CCCCC[C@H](O)C2=O)CC(=O)O1 40917119 NUPJXSWNOKBNII-GNVSMLMZSA-N 486.627 2.889 0 1 JFAF biogenic COCC(=O)N(C)C[C@@H]1Oc2cc(C3=CCCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C 95701165 UQPZXZQDDGCQEE-SPEDKVCISA-N 480.627 2.517 0 1 JFAF CN(C)C(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4ccc(F)cc4)cc3C(=O)N2C)O1 95892705 VIDGDBZXEWMIQL-DWLFOUALSA-N 469.513 2.937 0 1 JFAF COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c3c1[C@@H](CO)[C@H](c1ccc(O)c(OC)c1)O3)[C@@H](O)C2=O 96908594 VVQOMYSMOUXQNI-VEIHWBNBSA-N 496.468 2.708 0 1 JFAF CC(C)c1cc(CNc2nc(Nc3cc(C4CC4)[nH]n3)cc(N3CCN(C=O)CC3)n2)on1 117132538 LLYCEAVVAGEZLB-UHFFFAOYSA-N 451.535 2.823 0 1 JFAF CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1cc(C(=O)N2CCOCC2)no1 118705534 GIERKWGAGGIMGI-UHFFFAOYSA-N 470.482 2.753 0 1 JFAF Cc1nc(C(=O)NCC(=O)O)c(O)c2cc(Cc3ccccc3)c(=O)n(Cc3ccccc3)c12 169710907 BSHHNINOXRARHQ-UHFFFAOYSA-N 457.486 2.864 0 1 JFAF CC(C)C[C@H](NC(=O)c1cnc(N2CC(F)(F)C2)c(OCC2CC2)n1)C(=O)NCC(F)(F)F 207393284 MHUNOLMMJNOMEM-ZDUSSCGKSA-N 479.450 2.544 0 1 JFAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(N4C[C@H]5COC[C@@H]5C4)c3F)C2)cc1 261173120 UGJOJJAOKLDMGJ-LDBRAYGESA-N 455.534 2.553 0 1 JFAF C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1[C@H](C)CC 299884166 SOSDGVWSIUSKRY-UEVCKROQSA-N 470.614 2.587 0 1 JFAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@@H](N)Cc3cccc(C(N)=O)c3)[nH]c2c1 587260285 QAPZJXPFPRABIQ-KRWDZBQOSA-N 465.535 2.714 0 1 JFAF CCCc1c(O)ccc2c1O[C@](C)(CCCCN1C(=O)[C@@H]3[C@@H](N=CN3C)N(C)C1=O)CC2=O 587489904 WTYVRLBFRUYPHY-ZCVJKFOLSA-N 456.543 2.801 0 1 JFAF Nc1ccc(C2=NN([C@@H]3CC(Br)=NO3)C(=O)Cc3cc4c(cc32)OCCO4)cc1 1772606646 WXZDBSUEQSNNNB-IBGZPJMESA-N 457.284 2.632 0 1 JFAF Cc1c(C(=O)N2CC3(CCN(C(=O)OC(C)(C)C)CC3)C2)cnn1-c1nc(O)c2c(n1)CCC2 1857588387 BCNSAMMZPLXPHO-UHFFFAOYSA-N 468.558 2.638 0 1 JFAF Cc1c(C(=O)N(CCc2ccccc2)C[C@H](O)C(F)(F)F)cnn1-c1nc(O)c2c(n1)CCC2 1857608320 UYILSPFUVZWKFS-IBGZPJMESA-N 475.471 2.773 0 1 JFAF CSC1=C(C[C@H](NC(=O)c2c[nH]c3cc(Br)ccc23)C(=O)O)N(C)CN1C 2356781572 BLXGOAWFWUVHPY-AWEZNQCLSA-N 453.362 2.870 0 1 JFAF O=C(O[C@H]1C[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1CSC(=O)c1ccccc1)c1ccccc1 1697288 AFUDIJVTABHLBY-IPMKNSEASA-N 470.478 2.762 0 1 JFAF CC(C)[C@@H]1C(=O)N[C@@H](CO)Cc2c[nH]c3c([C@@H](c4c[nH]c5ccccc45)[C@H](O)CO)ccc(c23)N1C 3801066 NXVPLRFWXAISBZ-IEYVKASNSA-N 490.604 2.628 0 1 JFAF in-vitro N[C@@H](C(=O)N1CCC[C@H]1C(=O)NC[C@H]1CCc2n[nH]cc2C1)C(c1ccccc1)c1ccccc1 13488040 RNEHYHAJCZTRLI-VFHOHQAYSA-N 471.605 2.781 0 1 JFAF O=C(O)C(CCCCn1cnc2c1NC=NC[C@H]2O)(Cc1ccc(C(F)(F)F)cc1)C(=O)O 13807764 JMXRYZISHCQKQY-OAHLLOKOSA-N 468.432 2.958 0 1 JFAF Cc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(CCCN3CCOCC3)CC(=O)N12 15954501 LWVLINXAHYKYJG-SQHAQQRYSA-N 472.589 2.884 0 1 JFAF biogenic COc1ccc2ccc(S(=O)(=O)N(C)[C@H]3CCN(Cc4ccc5ncnc(N)c5c4)C3=O)cc2c1 26572020 QYAREYZTGPFYKL-QHCPKHFHSA-N 491.573 2.795 0 1 JFAF NCCCNCCCCCCCCNC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1ccccn1 27637063 UUENLGZBDUCLPK-XMMPIXPASA-N 469.630 2.524 0 1 JFAF CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1cccc[n+]1CCCCC(=O)O 28103498 IOTBWROBTCCPML-ZNTNEXAZSA-O 468.624 2.609 0 1 JFAF CC(C)[C@@H]1CCC[C@H](COC(=O)N2CCN(CCO)CC2)N1S(=O)(=O)c1ccc(Cl)cc1 28950658 XQDQWKMHQLOKBQ-CTNGQTDRSA-N 488.050 2.654 0 1 JFAF Cc1nc2nc(C(=O)N(C)CCS(C)(=O)=O)cn2c(-c2ccc(Cl)cc2Cl)c1CN 58582050 GFMFEAABVSLIHJ-UHFFFAOYSA-N 470.382 2.587 0 1 JFAF CC(=O)O[C@]12C=C(C)[C@H]([C@@H](C)C1)[C@@H]1C(=O)N(OCCCN3CCN(c4ccccc4)CC3)C(=O)[C@@H]12 59062032 TWMICGSNKYQXQR-DMXOOQIQSA-N 481.593 2.649 0 1 JFAF C[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 82237162 MRKJCWBIJLPYOT-OHUGHZGNSA-N 490.604 2.796 0 1 JFAF C[C@@H]1N[C@H](CCCCCCCCC[C@](O)(CNC2(C)CCNCC2)CC(=O)O)CC[C@H]1O 85488172 BVDVLHIIFORHGJ-IYXIZZNPSA-N 455.684 2.936 0 1 JFAF biogenic,in-vitro O=C(C[C@@H]1CC[C@H](NC(=O)c2cccnc2)[C@H](CO)O1)NCc1ccc(Cl)c(Cl)c1 95675235 AQOAQYOOWGGKER-SNRMKQJTSA-N 452.338 2.733 0 1 JFAF CCCN1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@H]1C 95693994 ZGJMWZDWXNCIBA-YZZKKUAISA-N 469.586 2.945 0 1 JFAF O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccc2c(c1)OCO2 95899603 QMCTVSBWWAXRIG-BFAWKISMSA-N 494.544 2.855 0 1 JFAF O=C1[C@@H](NS(=O)(=O)c2cc3c(Cl)nccc3s2)CCN1Cc1cc2cc[nH]cc-2n1 100754985 IFLPJNBMINIOJE-AWEZNQCLSA-N 461.956 2.857 0 1 JFAF CO[C@H]1[C@@H]2O[P@@](=O)(O)OC[C@H]2O[C@H]1n1c(Sc2ccc(Cl)cc2)nc2c(N)ncnc21 108477441 BCGHHRAUZWOTNH-YGSHXTJESA-N 485.846 2.641 0 1 JFAF Cn1cnc(S(=O)(=O)NCCOc2cccc(C3(Cc4ccccc4)CN(CC(F)F)C3)c2)c1 114736222 HGSLOXWYEMKWHX-UHFFFAOYSA-N 490.576 2.839 0 1 JFAF CCCn1c(=O)c2[nH]c(-c3cnn(C[C@H]4CC(=O)N(c5cccc(F)c5)C4)c3)nc2n(CCC)c1=O 115152533 NJQBETLWLHQOKN-MRXNPFEDSA-N 493.543 2.762 0 1 JFAF COc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CN(c4cnc5cc(F)c(F)cc5n4)C[C@@H]3C2)c1 116824894 YYURPPTZQOBAFO-GASCZTMLSA-N 477.475 2.706 0 1 JFAF Cc1nc([C@](C)(CS(C)(=O)=O)NC(=O)c2cc(OCC(F)(F)F)c(C3CCC3)cn2)no1 146523738 VELIFIGTMFBRPH-SFHVURJKSA-N 476.477 2.671 0 1 JFAF Cn1cc(F)cc([C@H]2CCCN2c2ccn3ncc(C(=O)Nc4ccc(F)cn4)c3n2)c1=O 169704301 OSIRKNSRCSGLDC-QGZVFWFLSA-N 451.437 2.695 0 1 JFAF Cn1cc(NC(=O)c2cccc(-c3ccnc(NCC4CC4)c3)n2)c(C(=O)NCc2ccncn2)n1 1857571200 QBYCPELIAINIHL-UHFFFAOYSA-N 483.536 2.671 0 1 JFAF CCC/C=C/C[C@@H]1C[C@H](O)[C@@]2(O)[C@@H]3C(C)=C[C@H]4C=C[C@@H](O)[C@@H](O)[C@@H]4C(C)=CC=C[C@@H]3C(=O)N12 1857743600 OBVPILCWKXNWBT-OLMLVZGWSA-N 455.595 2.616 0 1 JFAF COc1ccc(CCNC(=O)C2=Cc3c(nc4ccccn4c3=O)N(CCc3ccccc3)[C]2N)cc1 2356861822 DRHGCHGWGGXIHD-UHFFFAOYSA-N 494.575 2.956 0 1 JFAF COc1ccc(CN2C(=O)[C@@H](CC(=O)NC3CCCC3)CC(C(=O)N3CCOCC3)=C2C)cc1 72138418 VQKWGBCAGVTCOE-HXUWFJFHSA-N 469.582 2.625 0 3 JFAF COCc1cc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)ccc1N1CCS(=O)(=O)CC1 199271097 CCRIYAAISUEUCR-KRWDZBQOSA-N 453.605 2.513 0 3 JFAF CC(=O)Oc1ccc2c(c1)OC[C@@]1(OC(C)=O)Cc3cc(OC(C)=O)c(OC(C)=O)cc3[C@@H]21 3651003 QTWIUPRYNALMAA-RPWUZVMVSA-N 454.431 2.845 0 1 JFAF biogenic O=C(Cc1ccccc1)NNC(=O)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1 9507327 BCTXSPCHYUSGTE-UHFFFAOYSA-N 475.929 2.961 0 1 JFAF COc1cc(Cl)c(NC(=O)Cn2c(=O)n(C[C@@H]3CCCO3)c(=O)c3ccccc32)c(OC)c1 9616871 AFGRAQBGACCXND-AWEZNQCLSA-N 473.913 2.652 0 1 JFAF CC(C)(C)OC(=O)NCC(=O)N1CCc2c(ncnc2NC[C@@H](O)C23CC4CC(CC(C4)C2)C3)C1 43077486 ZSTOMLMNUFWMKY-BSMLIHBTSA-N 485.629 2.875 0 1 JFAF CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1C(C)C 82235445 VFYTXRHHCVONAF-FCHUYYIVSA-N 458.603 2.503 0 1 JFAF O=C(CCN1CCCCC1)N[C@H]1CC[C@H](CC(=O)N2CCC(Cc3ccccc3)CC2)O[C@H]1CO 95677321 HBACCIGQRKGJSE-ZNZIZOMTSA-N 485.669 2.759 0 1 JFAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(=O)C1CC1)[C@@H](C)CO2 95679730 NHAXYKHVBGCYMC-HOIFWPIMSA-N 474.602 2.961 0 1 JFAF C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)C1CCC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O 95701408 HSYNAELOMHHNIL-YMGBLUJCSA-N 450.601 2.747 0 1 JFAF C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c1ccc(C)cc1)O2 95727673 GDSPRGLSTNHLRG-QPRKWHFTSA-N 487.622 2.964 0 1 JFAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c1ccc(C)cc1)O2 95727676 GDSPRGLSTNHLRG-BUZOJRLJSA-N 487.622 2.964 0 1 JFAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)Cc1ccccn1)CC31CN(Cc2ccccn2)C1 95793688 WILWTXXKFKHWSH-RUZDIDTESA-N 497.599 2.849 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2C1=O 95854377 GIZPVWJMVHFQJV-VVBPWWLESA-N 496.029 2.923 0 1 JFAF CN(C)C(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4ccc(F)cc4)cc3C(=O)N2C)O1 95892700 VIDGDBZXEWMIQL-KAGYGMCKSA-N 469.513 2.937 0 1 JFAF CO[C@H](CN(C)Cc1nccs1)[C@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(C)cc1 95899132 APKXKRHWPGHKNH-QWFCFKBJSA-N 455.646 2.606 0 1 JFAF OC[C@H]1O[C@@H](c2cc(Cc3ccc(SC4CC4)cc3)c(Cl)c3c2CCO3)[C@H](O)[C@@H](O)[C@@H]1O 142264955 YOKHRLGLPFCAJM-YVTYUBGGSA-N 478.994 2.635 0 1 JFAF NC(=O)n1cc(NC(=O)N2C[C@@H](N)C[C@H]2C(=O)NCc2cc(Cl)ccc2F)c2ccccc21 143962193 SMJHGUMZZJLEHJ-LIRRHRJNSA-N 472.908 2.611 0 1 JFAF CN1CCC(C(=O)N[C@H]2CC[C@H](CCN3CCN(c4cccc5c4OCO5)CC3)CC2)CC1 147537451 DAUWLWXYAUUDKU-GRGXKFILSA-N 456.631 2.944 0 1 JFAF CN(C)CCCNC(=O)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2C=C[C@H]1C21CC1 168496000 DQNLSEXXNWXPRH-AYRXBEOTSA-N 453.406 2.740 0 1 JFAF CO[C@@H]1COCC[C@@H]1N[C@@H]1C[C@H]2OCC[C@@]2(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)C1 169334856 ARUZBCPDBNETAH-HTJFHPCASA-N 470.488 2.715 0 1 JFAF CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4c(Br)cc(F)cc4[nH]3)cc2)CC1 586956611 FCEYEHCTLBDQPM-UHFFFAOYSA-N 481.347 2.984 0 1 JFAF NC(=O)CN1C(=O)[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cc(Cl)ccc21 587552400 RCSXDGVFIMSYOF-XXBNENTESA-N 450.834 2.735 0 1 JFAF COCCN1C[C@H]2[C@@H](C1)[C@@H]2c1cc(-c2cnc(N)c(OC(F)(F)F)c2)nc(N2CC3CC2C3)n1 653773134 AGLNIGOOKHLUKQ-GEGCLIBWSA-N 476.503 2.910 0 1 JFAF COC(=O)C1=CN(C)C(=O)[C@@H]2C(CN3CCN(Cc4cccc(C(F)(F)F)c4)CC3)=CC[C@H]12 1857535456 OKRWSJFONZGTDI-TZIWHRDSSA-N 463.500 2.914 0 1 JFAF O=C(O)[C@H]1C2CCC(CC2)[C@@H]1N=c1[nH]c(-c2c[nH]c3ncc(F)cc23)cn(CC(F)F)c1=O 1857544739 ANIXOIJGUXIDPW-CERTXYRMSA-N 461.444 2.914 0 1 JFAF COc1ccc(C=Cc2ccc3c(c2)C(=O)N2CC[C@H](NC(=O)CSC)[C@H]2C(=O)N3)cc1 2356317121 QMNSVDVLNPYTOO-UNMCSNQZSA-N 451.548 2.880 0 1 JFAF C[C@H](C(=O)N1CCOCC1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)COc3ccccc3)[C@H](C)[C@@H]2[C@@H]1O 2356409700 QADCHQVAOIJEPH-XOHLJDMPSA-N 472.626 2.868 0 1 JFAF CC1=C2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)OC=C[C@](C)(O)C(=O)[C@H](C)CC=C[C@@H]3[C@@H](O)[C@@H]1C 2356425456 DZPQCIIHBSGJDD-CEBGUFDHSA-N 495.572 2.993 0 1 JFAF Cc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)cc1 9120663 MLUNEDVTYQTLNG-UHFFFAOYSA-N 479.624 2.807 0 3 JFAF COc1ccc(CCCC(=O)N2C[C@@H](OCc3ccccc3)C[C@@H]2C(=O)N[C@@H](C)CO)cc1OC 4417528 URFNJJLIXHJVSN-AJSBUHFISA-N 484.593 2.710 0 1 JFAF CCC[C@@H](C)C(=O)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(=O)N[C@H](CC)COC)C1 82201526 DEWVAUHXPGMGTG-SJLPKXTDSA-N 485.629 2.854 0 1 JFAF O=C(Nc1c2n(c(=O)n(Cc3ccc(F)cc3)c1=O)C[C@H](Cc1ccccc1)N2)c1ccncc1 82205643 HJIQZUCMSMZMDP-NRFANRHFSA-N 471.492 2.882 0 1 JFAF CCCCCC[C@H](C)NC(=O)[C@@H]1CS[C@@H](c2ccccc2)N1C(=O)Cn1cc(C)c(=O)[nH]c1=O 84739833 QBQAXHBOWNITKT-WXVUKLJWSA-N 486.638 2.963 0 1 JFAF O=S(=O)(c1cccc(OC(F)(F)F)c1)c1nnn2c1nc(N1CCOCC1)c1sccc12 95595040 NACFMJJAWHAXTG-UHFFFAOYSA-N 485.469 2.907 0 1 JFAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(Br)cnc2O[C@H]1CN(C)C(=O)c1ccccc1F 95716913 NDOMOJDGOJMRBY-NJSLBKSFSA-N 494.361 2.976 0 1 JFAF COc1cccc(-c2ccc3c(c2)O[C@@H](CN(C)C(C)=O)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)c1 95726344 XJGBZFHRVIZGKI-QQMNAOGKSA-N 476.595 2.609 0 1 JFAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)c1ccncc1)CC31CN(C(=O)CC2CC2)C1 95793643 ZGPZKDKSPGDKHU-NRFANRHFSA-N 460.534 2.641 0 1 JFAF CN(C)C(=O)c1ccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)C5CCCC5)CC(=O)N4[C@H]3CO)cc2)cc1 95797798 PAWNIYXGPIHGKI-RMTZWNOUSA-N 475.589 2.743 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2C1=O 95860056 GIZPVWJMVHFQJV-ZMPRRUGASA-N 496.029 2.923 0 1 JFAF CNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4cc(F)cc(F)c4)cc3C(=O)N2C)O1 95893087 RQAOUBOGQGVTCU-LMNJBCLMSA-N 473.476 2.734 0 1 JFAF CO[C@H](CN(C)C(=O)c1ccccc1F)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(C)cc1 95899031 NDGBDPWBOPYDPZ-SELNLUPBSA-N 480.602 2.929 0 1 JFAF O=C(Nc1cc(F)ccc1F)N[C@H]1C=C[C@H](CC(=O)N2CCc3ccccc3C2)O[C@@H]1CO 95907965 VFYUOAWVFXISPO-KAGYGMCKSA-N 457.477 2.746 0 1 JFAF CCOc1cc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)ccc1NC(=O)CN1CCOCC1 101394074 RMKWCFQVLOKCHU-UHFFFAOYSA-N 493.560 2.966 0 1 JFAF CCc1cc(-c2noc(-c3cnc(C(C)C)c(C)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO 103245224 TWQWCRZBQVMTGV-FQEVSTJZSA-N 468.554 2.949 0 1 JFAF COC(=O)N[C@@H](C)CNc1nccc(-c2c[nH]nc2-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1 147491214 WOXRHSRZAMPSON-JTQLQIEISA-N 497.940 2.854 0 1 JFAF COc1ccc(CNC(=S)NC2CCN(CCn3c(=O)ccc4ncc(OC)cc43)CC2)cc1 299828362 USCYJSWEVGFKMB-UHFFFAOYSA-N 481.622 2.542 0 1 JFAF N[C@H](N=O)c1ccc2nc(-c3cc(S(=O)(=O)NCCCN4CCCC4=O)ccc3Cl)[nH]c2c1 586943650 CJHARRGJNGDEFR-HXUWFJFHSA-N 490.973 2.898 0 1 JFAF O=C(c1ccc2nc([C@H]3C=C(c4ccc(Cl)cc4)NO3)[nH]c2c1)N1CCN(CCO)CC1 587076170 KFOPCIIQQLEIJQ-OAQYLSRUSA-N 453.930 2.583 0 1 JFAF O=C([C@H]1CCCN1)N1CCC2(CCN(c3nccc(NCc4ccc(F)cc4F)n3)CC2)C1 653847478 CMJACRNBDGXILO-HXUWFJFHSA-N 456.541 2.938 0 1 JFAF CC(=O)[C@]1(O)CC[C@]2(O)[C@]3(O)CC=C4CC(=O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)c3ccc(O)cc3)[C@]12C 1772587618 LEEWTZKBVGIDFL-WQTNDCERSA-N 498.572 2.609 0 1 JFAF COc1ccccc1NC(=O)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 1857617785 KJISJQMTWHJYHB-UHFFFAOYSA-N 494.523 2.943 0 1 JFAF CC(=C[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1)[C@@H]1OC(=O)C=CCCC=C[C@@H](O)C[C@H]1C 2356511494 JFGZTRUDLAEIRJ-RKQGTSBWSA-N 475.582 2.537 0 1 JFAF CCc1nc2ccn(CC(=O)N(C)C)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 13736763 WUAPPFLHASLIBW-UHFFFAOYSA-N 482.548 2.744 0 1 JFAF CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@]2(CC(=O)c3ccccc3O2)C1 13910921 KXMBIAQXUZZYJL-DFHRPNOPSA-N 488.588 2.959 0 1 JFAF CC(C)c1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OS(N)(=O)=O)CC[C@@H]12 28711077 WAXKQWLNJRQZDV-DCHLLWBOSA-N 472.629 2.837 0 1 JFAF CCN(CC)CCOC(=O)c1ccc(NC(=O)CCCC[C@H]2SC[C@@H]3NC(=O)N[C@H]32)cc1 28756841 BEAXCSFDOBZBOP-QKNQBKEWSA-N 462.616 2.850 0 1 JFAF CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@]2(C[C@H](O)c3ccccc3O2)C1 38157274 VUJQUKGTKIHKSW-IWHLBADBSA-N 490.604 2.810 0 1 JFAF Cn1nc(C(=O)N2CCC[C@@H](C(=O)N3CCCC3)C2)c2c1CCN(C(=O)c1cccc(Cl)c1)C2 64565656 ZKBIWIZEDYBCEK-GOSISDBHSA-N 484.000 2.747 0 1 JFAF NC(=O)Nc1sc2c(c1C(N)=O)CCc1nn([C@@H]3CCCN(Cc4ccc(N)cc4F)C3)cc1-2 66073767 CZHNJXJHEJSIBX-CQSZACIVSA-N 483.573 2.858 0 1 JFAF Cn1nc(C(=O)Nc2cnc3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nn23)ccc1=O 68206821 VEPAWPDJRAOXCL-QGZVFWFLSA-N 451.437 2.695 0 1 JFAF CCCC[C@@H](C(=O)COc1c(F)c(F)cc(F)c1F)n1cc(C2(N)CCN(C(N)=O)CC2)nn1 70463249 OPIFLNCWUVETHV-AWEZNQCLSA-N 486.470 2.542 0 1 JFAF CN(C)S(=O)(=O)N1CCN(/C(C=N)=C(\OC2CCCC2)C(=O)Nc2cccc(Cl)c2)CC1 84670581 KUFRELCGAOJNAN-ZROANONASA-N 484.022 2.523 0 1 JFAF O=C(C[C@H]1CC[C@@H](NC(=O)c2cccnc2)[C@H](CO)O1)NCc1ccc(Cl)c(Cl)c1 95675233 AQOAQYOOWGGKER-LZQZEXGQSA-N 452.338 2.733 0 1 JFAF CCCNC(=O)N(C)C[C@@H]1Oc2cc(-c3ccncc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 95709179 LNJQWCKPGLHYSE-FGSXEWAUSA-N 490.626 2.569 0 1 JFAF CCCNC(=O)N1CC2(C1)CN(C(=O)NC1CCCC1)[C@H](CO)c1[nH]c3cc(OC)ccc3c12 95868263 MOBSSFFTEPGDAZ-HXUWFJFHSA-N 469.586 2.851 0 1 JFAF CCCN1[C@@H]2c3ccc(-c4ccccc4OC)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)N1CCCCC1 95880486 VZAJGVBUTNTPPP-KZKYLIHBSA-N 465.594 2.910 0 1 JFAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)Nc3ccccc3)O[C@H]1CO2 95888527 PNZDZWMSJCNFKQ-CBQOVEMMSA-N 467.522 2.681 0 1 JFAF COc1ccc(CNC(=O)C[C@H]2CC[C@H]3[C@H](COc4ccc(NC(C)=O)cc4C(=O)N3C)O2)cc1 95888802 LMXYUGNLGIKXGE-SFLYRZDNSA-N 481.549 2.741 0 1 JFAF CNC[C@]12C=CN(C(=N)NC)C[C@@]13[C@@H]1CC[C@H]4CCCC[C@@H](OC)[C@@]5(O)C(C(=O)O)=C(C1)[C@]43[C@@H]5CC2 103524528 BSXQJVDWYJGZCG-CCHYRXFUSA-N 498.668 2.703 0 1 JFAF biogenic,in-vitro COc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCCN2CCN(C)CC2)c(OC)c1OC 104186662 OAWPUFQJHWDEOU-UPVQGACJSA-N 496.608 2.558 0 1 JFAF COC(=O)[C@]12CN(C)C[C@@](C(=O)OC)(C1=O)[C@@H](c1cccc(C)c1)N(C)[C@@H]2c1cccc(C)c1 169345829 AVWRCQVFTFTWCN-SZUBIPLGSA-N 464.562 2.865 0 1 JFAF COC1CCC2(CC1)Cc1ccc(Br)cc1[C@@]21N=C(N)N(Cc2cnccn2)C1=O 169700478 ONUULUPXBVSNKR-IVXJCAOYSA-N 470.371 2.923 0 1 JFAF C[C@H]1CC[C@@H](C(=O)N2CCCC2)CN1c1ncc2[nH]c(C3(n4cc(Cl)cn4)CC3)nc2n1 221145122 SXBXWRIVFGKKIH-LSDHHAIUSA-N 454.966 2.968 0 1 JFAF CC(=O)O[C@H]1C[C@@]2(O)[C@@H](CC[C@@]3(C)[C@@H](c4ccc(=O)oc4)CC[C@@]32O)[C@@]2(C)CC[C@H](O)C=C12 254079243 SOJXCEWHLPYBAF-IQDILMJFSA-N 458.551 2.819 0 1 JFAF N[C@@H](CO)COc1c(Cl)cc(-c2nc(N3CCN(C(=O)C4CCCC4)CC3)no2)cc1Cl 299833019 HECRXSHZABEMJP-HNNXBMFYSA-N 484.384 2.581 0 1 JFAF CC[C@H](C)[C@@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1 299882244 PJMIXQNYQYVJCL-XBHGQMTASA-N 496.652 2.977 0 1 JFAF Cn1cc(-c2ccc(Cn3cc(C(=O)N[C@H]4CCOC[C@@]4(C)O)c4ncccc43)c(F)c2)cn1 473134974 KIJJKSWIIOQXOZ-WIOPSUGQSA-N 463.513 2.894 0 1 JFAF COC(=O)c1cccc(NC(=O)C2(CN)CCN(c3ncnc4[nH]c5c(c34)CCCC5)CC2)c1 653852813 IQXFPGQRIPGJOH-UHFFFAOYSA-N 462.554 2.807 0 1 JFAF CC[C@H](O)[C@](C)(O)C=CC[C@H](C)C=C[C@@H]1OC(=O)C[C@H](O)CC[C@](C)(O)[C@H](OC(C)=O)C=C[C@@H]1C 2356720995 QBZJGHGGRYDFGP-BRDTVIJGSA-N 496.641 2.979 0 1 JFAF C[C@]12CC[C@H]3O[C@@H](CN)OC[C@]3(C)[C@H]1CC[C@H](O)[C@H]2CC(=O)NCc1cc(F)cc(F)c1 2356822439 FVPGZXBKVWPQGP-LRVKYJEZSA-N 452.542 2.865 0 1 JFAF Cc1cc(C)c2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(C)C)[C@H](CC(C)C)C(=O)N2 755917 UONLHFMPVHUGNS-FYYLOGMGSA-N 472.630 2.585 0 1 JFAF COc1ccc(NC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCCC[C@@H]4C)ccc32)cc1 8583602 UBBOMXHAYQDNGW-HNNXBMFYSA-N 459.524 2.805 0 1 JFAF CN(C)CCc1c(C(=O)NCc2cccc(N)c2)[nH]c2ccc(CCN3C(=O)NC(C)(C)C3=O)cc12 13557197 DJHGDMOIDOLXFA-UHFFFAOYSA-N 490.608 2.657 0 1 JFAF CC(C)[C@H](NC(=O)C[C@H]1O[C@H]1[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O 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CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)[C@@H](C)CC)N(C(=O)CP(=O)(OCC)OCC)C1 299882944 QOKBHALJNWAFRW-WJFTUGDTSA-N 464.540 2.562 0 1 JFAF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4cc(OC)c(C(=O)OC)cc4[nH]3)c2)o1 586923225 GRJLMNHEOKTADY-UHFFFAOYSA-N 456.480 2.944 0 1 JFAF CCOc1cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)ccc1OCC(=O)N1CCOCC1 587444952 STEZMGFABMQGNS-CJAUYULYSA-N 453.491 2.820 0 1 JFAF Cc1cccn2c(=O)c([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c(N3CCN(CCO)CC3)nc12 587523943 IMARWFQEHQXCIO-HSZRJFAPSA-N 488.588 2.703 0 1 JFAF C[C@H]1COCCN1c1nc(-c2cnc(N)nc2)c2c(n1)N([C@H]1C[C@@H](N(C)C(=O)OC(C)(C)C)C1)CC2 1772618944 PMZFDWGHIZGCOG-RYQLBKOJSA-N 496.616 2.501 0 1 JFAF C[C@@H]1[C@@H]2C(=O)O[C@]3(C)O[C@@]4(O[C@@H]23)O[C@]2(C[C@]14C)[C@H](C)CC[C@@H]1C(C)(C)O[C@H]3CC(=O)OC[C@]312 2356335045 SBDBDIVUYPMQGN-JOOHEAJFSA-N 462.539 2.917 0 1 JFAF CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)[C@H](CC(C)C)NC)[C@@H](C(C)C)Oc2ccc(cc2)C=CNC1=O 2356402068 XTUMOHUXWFAFRF-OTGYPNLISA-N 486.657 2.840 0 1 JFAF CC(C)[C@H](C)[C@@H](O)C[C@H](C)[C@@H]1CC(=O)[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356800459 QCFFWBXVVDQIHE-XFNCZSHASA-N 480.686 2.777 0 1 JFAF O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ccccc1-n1ccnc1 13579387 QUHSAKGYUHNBMV-UHFFFAOYSA-N 499.909 2.998 0 1 JFAF CCOC(=O)CC1CCN(C(=O)C(C)(C)[C@H](CC)NC(=O)c2ccc(C(=N)N)cc2F)CC1 26398913 LQHWNHQINCFOIZ-IBGZPJMESA-N 462.566 2.836 0 1 JFAF CNC(=O)[C@H]1CC=C[C@@H]1n1cnc2c(NCc3ccccc3I)ncnc21 29132311 WFTSGWJZPFCMCC-ZFWWWQNUSA-N 474.306 2.906 0 1 JFAF COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(OCCF)cc1 35328289 CLVRDSQHWNEIQR-KRWDZBQOSA-N 476.526 2.564 0 1 JFAF COc1ccc(C(=O)CCC(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCc2ccccc2)c(O)c1 40380543 YFCBUPADOBVHOD-QHCPKHFHSA-N 488.540 2.977 0 1 JFAF CS(=O)(=O)N(c1ccccc1Oc1ccc(OCCN2CCCC2)cc1)S(C)(=O)=O 71329368 WPWIDUSGQRGIMF-UHFFFAOYSA-N 454.570 2.679 0 1 JFAF O=C(O)c1cccc(CNc2c3n(c(=O)n(Cc4ccncc4)c2=O)[C@@H](c2ccccc2)CN3)c1 82209788 AOIGHPBNVRCKHX-OAQYLSRUSA-N 469.501 2.779 0 1 JFAF O=C(CCC1CCCC1)Nc1c2n(c(=O)n(CCN3CCCC3=O)c1=O)[C@@H](c1ccccc1)CN2 82210041 ZKYZQBQLOBSWHM-HXUWFJFHSA-N 479.581 2.556 0 1 JFAF Cc1nc([C@H](NC(=O)C(=O)Nc2ccc(C(F)(F)F)cc2)[C@H]2CCCCN2)sc1CCO 84758271 ADFZCNKJMZDRET-NVXWUHKLSA-N 470.517 2.943 0 1 JFAF CNC(=N)NC[C@H]1C[C@H]2C[C@H](C=C[C@@]2(O)C[C@@H](CCc2ccc(O)c(OC)c2)OC(C)=O)[C@@H]1C 85628316 HRSPIKMHSLNOSL-OJBSDESASA-N 473.614 2.978 0 1 JFAF biogenic,in-vitro Cc1noc(C)c1NC(=O)Nc1cccc2c1O[C@H](CN(C)C)[C@H](C)CN([C@H](C)CO)C2=O 95856127 FSBHEWOVAMDJNA-PJIJBLCYSA-N 459.547 2.717 0 1 JFAF COc1ccc2nccc(OC[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2n1 96284042 WCUIUMSVLSFGOF-CVEARBPZSA-N 467.551 2.794 0 1 JFAF Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(N3CCc4c(cccc4C(=O)O)C3)c2c1=O 115624439 JFUXCFWVLSXXDC-UHFFFAOYSA-N 471.517 2.879 0 1 JFAF O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(nnc2C(F)F)C1 168329397 HXCBYELCIGBFEZ-UHFFFAOYSA-N 454.412 2.838 0 1 JFAF CCOc1ccc(Cc2cc3c(cc2Cl)OC/C=C/COC[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@@H]2O)cc1 169316888 BFJWSYSBSKFPOC-IIEWMCNPSA-N 476.953 2.817 0 1 JFAF O=C(OC1CCN(C[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1)c1cccc([N+](=O)[O-])c1 202170049 CEDACIJIJNLULB-HSZRJFAPSA-N 487.463 2.674 0 1 JFAF O=C(Nc1ccccc1)C1=N[C@@]23CC[C@]1(O)[C@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@H]3C5 299829197 UDWHXUFQPRIEMX-UNOWNDMASA-N 471.557 2.788 0 1 JFAF CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cc(F)cc(F)c4[nH]3)cccc12 586935213 KMBZAWHGKHNMTJ-QGZVFWFLSA-N 473.505 2.955 0 1 JFAF Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3ccc(C(N)=O)cc3[nH]2)cc1 586952620 JUSYSEXIQNZZKT-SFHVURJKSA-N 473.555 2.515 0 1 JFAF COc1cc(OC)c2c(=O)cc(N3CCN(Cc4ccc(S(C)(=O)=O)cc4)CC3)oc2c1 653806088 WIAJBNUCKPWNOB-UHFFFAOYSA-N 458.536 2.536 0 1 JFAF O=C(O)c1ccc(-c2ccc([C@@H]3c4[nH]cnc4C[C@H]4C(=O)N5CCC[C@H]5C(=O)N43)cc2)cc1F 963219655 TXHDGSDEDKXLOB-JAXLGGSGSA-N 460.465 2.761 0 1 JFAF COc1cc([C@@H]2N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)ccc1OCCN1CCN(C)CC1 963228945 OZRSGZBTWQJIKF-BVAGGSTKSA-N 476.577 2.558 0 1 JFAF Cc1nc(N2CCC3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C2)ccc1S(C)(=O)=O 1772598834 HRBREEFPWISDOT-QFIPXVFZSA-N 499.633 2.798 0 1 JFAF CCOC(=O)c1cc2c([nH]c3ccccc32)c([C@H](c2nnnn2C(C)(C)C)N2CCN(C)CC2)n1 1857591748 FOIPHCLUBLLQDL-JOCHJYFZSA-N 476.585 2.971 0 1 JFAF CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)NC[C@H]2COc3ccccc3O2)C[C@H]1C 4035599 SIBRQXJGJMWOEK-WBMJQRKESA-N 481.368 2.865 0 3 JFAF O=c1nc([C@H]2CCCN(S(=O)(=O)Cc3ccccc3)C2)nc2n(Cc3cccc(Cl)c3)[nH]nc1-2 104179626 ORGCQGVGBOLHCP-SFHVURJKSA-N 498.996 2.877 0 3 JFAF CC(C)C[C@H](NS(=O)(=O)c1ccc(F)cc1F)C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1 169341836 FFMXEBNGTJXMKR-SFTDATJTSA-N 493.576 2.965 0 3 JFAF CC[C@@H](C)[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(CCCCCCN)[C@@H]1CSCCC1=O 13799500 BVFJBDGQTFTUOZ-NQRVTCLYSA-N 490.714 2.510 0 1 JFAF C[C@@](O)(C(=O)Nc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1Cl)C(F)(F)F 13808720 CJKPVNLQNOSPAE-LJQANCHMSA-N 456.852 2.949 0 1 JFAF CC(=O)N[C@H]1C(=O)[C@]2(CS(=O)(=O)N3CCC4(CCc5ccccc54)CC3)CC[C@H]1C2(C)C 27311639 SRJWFUAQZSAHCQ-DNRQZRRGSA-N 458.624 2.806 0 1 JFAF CC(C)CC(=O)OCC1=CO[C@@H](OC(=O)CC(C)C)[C@H]2[C@@H]1C[C@H](O)[C@]2(O)COC(=O)CC(C)C 35271601 SNWJEAGXJFVRPD-CZIWMOKQSA-N 484.586 2.723 0 1 JFAF O=C1NC(=O)c2ccc(I)cc2/C1=C/NCc1cc(=O)c(-c2ccoc2)c[nH]1 42889430 GRHBWBKPNDESBC-IUXPMGMMSA-N 487.253 2.640 0 1 JFAF CO[C@@H]1[C@H](C)O[C@H](OC[C@@]23C[C@H]4[C@H](CC[C@H]4C)[C@@]4(C#N)C[C@@H]2C=C(C(C)C)[C@]43C(=O)O)[C@H](O)[C@@H]1O 43273738 AFOUVXGKYMQQDN-MLYMOKCWSA-N 489.609 2.734 0 1 JFAF COc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(CCNC(=O)[C@H](C)N)c1 49036635 NXOYIDFSZJPVDI-HNNXBMFYSA-N 489.498 2.836 0 1 JFAF CC(=O)c1cccc(Nc2nc3cc(C(=O)N[C@@H](CC(C)C)C(N)=O)ccc3n2CCCO)c1 82191234 LBENPXVBJSKROB-NRFANRHFSA-N 465.554 2.995 0 1 JFAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1ccncc1)CC31CN(C(=O)c2cccnc2)C1 95664327 REXRZHGPDCLHGH-QHCPKHFHSA-N 469.545 2.910 0 1 JFAF COCCNC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(F)cc4)ccc3O[C@@H]2[C@@H](CO)O1 95899979 CRKDXZHCMLJYOE-LHWDRQQYSA-N 473.501 2.617 0 1 JFAF CCOc1cccc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCCN2CCN(C)CC2)c1 104187689 OMOHMPSMZATMPU-ILBGXUMGSA-N 450.583 2.931 0 1 JFAF Cc1ccc(-n2nc(C3CCN(S(C)(=O)=O)CC3)cc2NC(=O)c2cnn3cc(C)cnc23)cc1 142282869 MMHKSCLSPWKUMO-UHFFFAOYSA-N 493.593 2.923 0 1 JFAF CCNC(=O)Nc1ccc(-c2nc(N3C[C@@H]4CC[C@H](C3)O4)nc3c2C(=O)N(CC)CC(C)(C)O3)cn1 225299169 ZKXOQEFGGLUDNW-CALCHBBNSA-N 495.584 2.681 0 1 JFAF CNS(=O)(=O)CC(=O)N1C[C@@H]2C=C(c3cc4c(-c5cc(F)ccc5OC)ccnc4[nH]3)C[C@H]2C1 226055529 YFALHHVRZCFZLP-HOTGVXAUSA-N 484.553 2.789 0 1 JFAF N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2ccnc(Cl)c2[nH]1 587040001 JHZDXNRUXZFNGV-QEWYBTABSA-N 480.038 2.623 0 1 JFAF CC(C)(C)OC(=O)N1CC[C@H](C(=O)Nc2cncc(Cn3c(=O)nc(O)c4ccccc43)c2)C1 1772586503 VQJOUAFFZHWIRB-INIZCTEOSA-N 465.510 2.741 0 1 JFAF NCCC1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1 1772650106 VFXKRHROIHCRIA-UHFFFAOYSA-N 458.517 2.550 0 1 JFAF CCCCN[C]1NC2=C(C[C@]3(C)CC[C@H]([C@H](C)C(=O)NCCN4CCOCC4)[C@H](O)[C@@H]3[C@H]2C)S1 2356868821 RICUYDZBKSCHFT-LCPYUHPISA-N 493.738 2.889 0 1 JFAF COc1cc(C[C@H](CO)[C@@H](CO)Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC 14616721 WMXGWZMIXCNJLL-QZTJIDSGSA-N 450.528 2.740 0 1 JFAF biogenic CSc1ncccc1C(=O)N[C@@H]1CCN2C(=O)c3cc(Br)ccc3NC(=O)[C@@H]2C1 25204371 NCLNQQMFDHMVEL-WBMJQRKESA-N 475.368 2.921 0 1 JFAF biogenic NCCCC[C@H](O[P@](=O)(O)CCCCc1ccc(F)cc1)C(=O)N1CCC[C@H]1C(=O)O 26185923 FOHMGTSVNIHCMN-OALUTQOASA-N 458.467 2.924 0 1 JFAF CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@H](N)c3csc4cc(Cl)c(Cl)cc34)[C@@H]2SC1 40434520 KYZKXXWFBPOWKR-IGCXYCKISA-N 472.375 2.966 0 1 JFAF COc1ccccc1N1CCN(C[C@H](O)CNC(=O)c2cccnc2Nc2ccccc2)CC1 40938633 KFBRHEUTIIRECM-OAQYLSRUSA-N 461.566 2.747 0 1 JFAF COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)c3cccc(O)c3)C[C@]21C 84634785 HDZBHKRVQWJQRV-CGPRNCPCSA-N 486.517 2.623 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CCOCC2)Oc2ncc(-c3ccccc3)cc2C1=O 95703091 OKVFVEXXRJHKKI-IMWIBFENSA-N 481.593 2.854 0 1 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Cc3ccccc3)ccc2O[C@H]1CN(C)C 95823069 JBVBOWITYGWLQD-IECBHUPTSA-N 453.583 2.578 0 1 JFAF CO[C@]12C[C@H]3[C@H]([C@@H](C)C1=CC(=O)O2)[C@@H](O)[C@@H](OC(C)=O)[C@@H]1[C@@](C)(COC(C)=O)CCC[C@@]31C 103884286 HDDNZVWBRRAOGK-KZODNWNISA-N 464.555 2.767 0 1 JFAF O=S(=O)(CCCN1CCN(c2ccccn2)CC1)NCCNc1cccc2ccccc12 299819398 CKEQVJCZOBRKRI-UHFFFAOYSA-N 453.612 2.778 0 1 JFAF CCOC(=O)c1ccc2nc([C@@H]3CCCN3C(=O)CNS(=O)(=O)c3ccc(C)cc3)[nH]c2c1 586939585 ANCCAYVOEZOBMO-FQEVSTJZSA-N 470.551 2.690 0 1 JFAF O=C(c1ccc2nc([C@@H]3C=C(c4ccc(Cl)cc4)NO3)[nH]c2c1)N1CCN(CCO)CC1 587076169 KFOPCIIQQLEIJQ-NRFANRHFSA-N 453.930 2.583 0 1 JFAF COC(OC)[C@H]1c2ccccc2C[C@@H](C(=O)O)N1C(=O)c1cc(Cl)c2c(c1O)C(=O)O[C@H](C)C2 962968829 NQPZSEWMWGWQAM-XTDINYQCSA-N 489.908 2.959 0 1 JFAF Cc1sc(-c2ccc(C(F)(F)F)cc2)nc1CN1CCn2c(nc3c2c(=O)n(C)c(=O)n3C)C1 1857569678 GEOVAKZDNYBCAO-UHFFFAOYSA-N 490.511 2.900 0 1 JFAF COc1ccc(CNC(=O)[C@H]2CCC[C@H](NC(=O)Nc3c(C)noc3C)CN(C)C(=O)C2)cc1 2356628955 LZVTYPRLBVUYCE-OALUTQOASA-N 471.558 2.755 0 1 JFAF CN(C)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)CCC=C3[C@@H]4CC[C@H]3N=N4)cn2C)cn1C 5537203 YJGRWHYWBQBBSY-BGYRXZFFSA-N 494.600 2.549 0 1 JFAF Cc1ccc(CNC(=O)[C@@H](NC(=O)C2CCN(C(=O)[C@H](N)Cc3ccccc3)CC2)C(C)C)cc1 15955559 PXFGIZIBJALLNK-RPBOFIJWSA-N 478.637 2.561 0 1 JFAF biogenic O=C1Nc2ccc(-c3cccc(C(F)(F)F)c3)cc2C(=O)N2CCN(C(=O)[C@@H]3CCCN3)C[C@H]12 25208173 SXBKZUDARYHBLE-VQTJNVASSA-N 472.467 2.730 0 1 JFAF biogenic C[C@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2-c2nnc(-c3ccncc3)o2)c1 40893122 GLQIIZNGIBNKAJ-LBPRGKRZSA-N 457.416 2.967 0 1 JFAF COc1ccc2nccc([C@@H](O)CN3CCC(NCc4ccc5c(c4)NC(=O)CS5)CC3)c2n1 45166923 OPAAZANXDHQVPI-NRFANRHFSA-N 479.606 2.970 0 1 JFAF CCOc1ccc(C(=O)N[C@@H](CO)CNC(=O)c2cn(-c3ccccc3)nc2C(F)(F)F)cc1 49070594 AHZBLWURQMZRCN-MRXNPFEDSA-N 476.455 2.811 0 1 JFAF CS(=O)(=O)c1ccc(-c2cnc(C[C@]3(O)CC[C@H](O)[C@@H](O)C3)nc2-c2ccc(F)cc2)cc1 58594130 MXMZTPRREUJMTC-HFMPRLQTSA-N 472.538 2.533 0 1 JFAF CN1C(=O)N(Cc2cc(Cl)ccc2F)C(=O)[C@]12C(=O)N(CC(=O)O)c1ccc(Cl)cc12 72315515 IDAMFVNNSWRUTJ-FQEVSTJZSA-N 466.252 2.853 0 1 JFAF CCCN1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@@H]1C 95693436 ZGJMWZDWXNCIBA-STSQHVNTSA-N 469.586 2.945 0 1 JFAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)c1ccccn1)CC31CCN(C(C)=O)CC1 95868398 MNPLYOXKXLDJAV-JOCHJYFZSA-N 462.550 2.651 0 1 JFAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccccc2)O1)NC1Cc2ccccc2C1 95885079 YCAZAMSGNKYGPD-LIONHTAISA-N 479.577 2.502 0 1 JFAF Cc1ccccc1S(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)O)O[C@@H]1CO2 95893233 RXPZKEATMSRBBD-XKGZKEIXSA-N 474.535 2.651 0 1 JFAF CN1CCN(C(=O)C[C@@H]2C[C@H]3c4cc(NC(=O)Nc5ccccc5F)ccc4O[C@H]3[C@@H](CO)O2)CC1 95900020 VLPDSNLVMNITGA-WPSJIRAHSA-N 498.555 2.628 0 1 JFAF CC(C)CCN1CCC[C@H](n2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)C1 112940434 CRENPEXXTIJKAA-IBGZPJMESA-N 486.638 2.993 0 1 JFAF O=C(c1c(F)cccc1-n1nccn1)N1C[C@@H]2CN(c3cnc4cc(F)c(F)cc4n3)C[C@@H]2C1 116822213 JIHCBHCGOFCYCV-OKILXGFUSA-N 465.439 2.836 0 1 JFAF CO[C@@]12CC[C@@]3(C[C@@H]1CNC(=O)CCC(=O)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 220555098 NXYRJDGZZOETNX-CUYWQYAZSA-N 496.604 2.598 0 1 JFAF COc1cc2c(cc1NS(=O)(=O)c1cccc(Cl)c1Cl)[nH]c(=O)n2C1CN(C(C)=O)C1 299835385 DTXHONUTWZTYJE-UHFFFAOYSA-N 485.349 2.849 0 1 JFAF CN1[C@H](C(=O)O)[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccccc2S1(=O)=O 587372183 DYXDQLYYVVNXPK-FJIJXJHWSA-N 483.473 2.873 0 1 JFAF CC(=O)N1C[C@H]2[C@@H](C1)[C@@H]2c1cc(-c2cnc(N)c(OC(F)(F)F)c2)nc(N2CC3CC2C3)n1 653768973 PONGZVXIBPDZHO-ALRSZZJFSA-N 460.460 2.810 0 1 JFAF Nc1cnc(-n2c([C@@H](Nc3nc(N)nc(N)c3Cl)C3CC3)nc3cccc(Cl)c3c2=O)cn1 1772605899 GKLFMMWEERPOPG-HNNXBMFYSA-N 485.339 2.582 0 1 JFAF CNC(=N)NC[C@@H]1C[C@H]2C[C@@H](C=C[C@]2(O)C[C@@H](CCc2ccc(O)c(OC)c2)OC(C)=O)[C@@H]1C 2356365216 HRSPIKMHSLNOSL-CTAJZQTQSA-N 473.614 2.978 0 1 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O=C(O)CC[C@H](NC(=O)c1ccc(CNc2cccc(/C=C3\SC(=O)NC3=O)c2)cc1)C(=O)O 40936774 MOYLGQJYGPYWST-PBXDPIQXSA-N 483.502 2.670 0 1 JFAF COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@]23CCC(=O)N(Cc2ccc(OC)cc2)C3=N1 66136492 PUHLETWQKBZFHD-WNCULLNHSA-N 489.528 2.586 0 1 JFAF COCC(=O)NCCCNc1nc(NCCc2ccc(OC)cc2)c2cc(OC)c(OC)cc2n1 82118750 XGVBSJICXJYXMK-UHFFFAOYSA-N 483.569 2.875 0 1 JFAF CCCCC[C@H](C[C@H](CCc1ccc(O)c(OC)c1)OC(=O)[C@H](CNC)NC)OC(C)=O 85596849 JZKGQKLOPSSBRB-HKBOAZHASA-N 452.592 2.955 0 1 JFAF biogenic,in-vitro CCCNC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)CC)ccc2OC[C@@H]1C 95680588 CKAKJURTXUVQQS-XGHQBKJUSA-N 462.591 2.961 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccccc2F)Oc2ncc(Br)cc2C1=O 95716918 NDOMOJDGOJMRBY-BIENJYKASA-N 494.361 2.976 0 1 JFAF O=C(NCc1cccc(F)c1)[C@H]1[C@H]2c3ccc(-c4cccnc4)c(=O)n3C[C@@H]([C@@H]1CO)N2CC1CC1 95881830 BFDAKIJRIQBPOO-ADXHGGABSA-N 488.563 2.739 0 1 JFAF 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COC(=O)c1ccccc1NC(=O)N1CCCN(c2ccc(=O)n(-c3ccc(F)cc3)n2)CC1 33037486 LSBWQVNZNPTWPZ-UHFFFAOYSA-N 465.485 2.902 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cccc(C)c3)ccc2OC[C@H](C)NC[C@@H]1C 95687661 JVAILNWGWKBMPZ-IUKKYPGJSA-N 475.611 2.889 0 1 JFAF O=C(CN1CCOCC1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4ccccc4F)cc3)[C@H]2C1 95874878 YTWPDVYAXHEBKD-SLQPCKNISA-N 467.585 2.576 0 1 JFAF COc1ccccc1S(=O)(=O)N1CC[C@@H]2[C@@H](CO)Nc3ccc(Br)cc3[C@@H]21 95878546 QQPJOJQTZRQVKX-VVFCZOMOSA-N 453.358 2.996 0 1 JFAF COCCNc1nc(C)nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1 96271666 VCAFWROPVHDKHI-UHFFFAOYSA-N 452.481 2.790 0 1 JFAF NC(=O)c1cccc2c(NCc3cccc(NC(=O)c4ccc(N5CCOCC5)nc4)c3)ncnc12 166986682 JWLUINJKUPWLHG-UHFFFAOYSA-N 483.532 2.825 0 1 JFAF CC(C)(CC(=O)NC1[C@H]2CC3C[C@@H]1CC(C(N)=O)(C3)C2)NS(=O)(=O)c1cccc(Cl)c1F 169314123 VYIUDIHCXDTGAE-XSYQIDFDSA-N 486.009 2.723 0 1 JFAF CCCNc1ncnc2c1nc(SCc1ccccc1)n2[C@@H]1O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@H]1O 169325567 FYLLNWMLEYUACV-NVQRDWNXSA-N 493.482 2.715 0 1 JFAF O=C(NCc1ncc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cn1)c1ccc2nccn2c1 223402297 VWKXIEMLUWFDJW-UHFFFAOYSA-N 461.425 2.906 0 1 JFAF C[C@@H](O)C(=O)NC[C@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1 225116377 OVLQOOZNKMHMHI-MNOVXSKESA-N 455.565 2.940 0 1 JFAF CCN1CC(C)(C)Oc2nc(N3CCOC[C@@H]3C)nc(-c3ccc(NC(=O)NC)cc3F)c2C1=O 225318888 CARCRGTYHWRBRH-AWEZNQCLSA-N 486.548 2.892 0 1 JFAF CSCC[C@H](N)[P@](=O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)O 253700132 UHZNWYUJVMGIPV-NJDAHSKKSA-N 478.551 2.966 0 1 JFAF Cc1c(NS(=O)(=O)c2ccc3nc([C@H]4CC(=O)OC4(C)C)[nH]c3c2)c(=O)n(-c2ccccc2)n1C 586906194 CSCMVQXVBSJQBO-QGZVFWFLSA-N 495.561 2.971 0 1 JFAF C[C@H]1[C@H]2C(=O)N[C@@H](CSc3nnc(-c4ccco4)n3Cc3ccccc3)N[C@H]2S[C@H]1C(=O)O 618013036 MDQMJYYFEAMGPQ-WQFOIGCBSA-N 485.591 2.502 0 1 JFAF COC(=O)c1cccc2c1NC(=O)[C@@]21N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962923531 FAVCCKUMQZCDEM-NBGIEHNGSA-N 460.442 2.766 0 1 JFAF CC(=O)Nc1nc(C)c(S(=O)(=O)N2CCCC3=C[C@H]4C[C@H](CN5CCCC[C@H]45)[C@@H]32)s1 1250797625 QDJFTSIFVPNUCN-WJFTUGDTSA-N 450.630 2.994 0 1 JFAF CC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3ncccc3OC(F)(F)F)cnc2N)CC1 1772610524 XNMSYXSCPKOHED-UHFFFAOYSA-N 488.474 2.984 0 1 JFAF [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)Cc4ncc(-n5cnnn5)cc4Cl)C[C@H]3CO2)c1C 1772618972 UEQUHHLKXMDMBK-HRAATJIYSA-N 496.934 2.536 0 1 JFAF O=C(c1cccc(Cc2nnc(O)c3c2CCCC3)c1)N1CCn2c(nnc2C(F)(F)F)C1 1772643875 DWHUBEXDNOUUSY-UHFFFAOYSA-N 458.444 2.918 0 1 JFAF COc1ncc(-c2cc3c(c(OCCN4C[C@H](C)O[C@H](C)C4)c2)COC3)cc1NS(C)(=O)=O 1857554187 SJSJWQRNGIEJLC-IYBDPMFKSA-N 477.583 2.647 0 1 JFAF O=C(C[C@H]1CC=CC[C@H](Cc2ccc(F)cc2)C(=O)O[C@@H](c2ccccc2)CNC1=O)NCCO 1857626424 NZJHTYXCVOCKIO-CQOQZXRMSA-N 482.552 2.850 0 1 JFAF CCNc1c[nH]c2nccc-2c1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OC[C@@H]1COC[C@@H](C)N21 1857771247 PAEFRKXGUAROEW-KGLIPLIRSA-N 486.598 2.669 0 1 JFAF O=C(Cc1cccs1)N1CCC[C@H](c2nc3n(Cc4ccc(F)cc4)[nH]nc-3c(=O)n2)C1 103942673 ZXDMZGPSKDPFPC-HNNXBMFYSA-N 452.515 2.664 0 3 JFAF CCOc1ccc(-n2cc(C(=O)N3CCC(C(N)=O)CC3)c3cc(OC)c(OC)cc3c2=O)cc1 3660479 QLJKMCXGDLGZKE-UHFFFAOYSA-N 479.533 2.744 0 1 JFAF CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@H]3[C@H](Cl)CC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C 40818662 LMYWXWRDKLXOIX-WJKJDGHDSA-N 450.959 2.592 0 1 JFAF CCOc1ccc(Nc2nc3cc(C(=O)N[C@@H](C)C(N)=O)ccc3n2CCCN2CCOCC2)cc1 82191114 GQHHAFOUTLTZJG-SFHVURJKSA-N 494.596 2.505 0 1 JFAF O=C(Nc1cc(Nc2cnccn2)nc(-c2ccnc(N3CCNCC3)c2)c1)c1cccnc1 84729608 NKYGAVAJVSKKLK-UHFFFAOYSA-N 453.510 2.734 0 1 JFAF Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CCn3cc(C4CCCCC4)nn3)O[C@H]2CO)cc1 95907394 KKJRIMILRIWLLJ-LSWJPFSZSA-N 462.616 2.911 0 1 JFAF CN(C)C(=O)c1cc2cnc(Nc3ccc(N4C[C@H]5CNC[C@H]5CC4=O)cn3)nc2n1C1CCCC1 118591100 PXFIUPLVBBAUKD-SJLPKXTDSA-N 488.596 2.959 0 1 JFAF NC(=O)n1cc(NC(=O)N2C[C@@H](N)C[C@H]2C(=O)NCc2ccc(Cl)s2)c2ccccc21 143950984 QHCPIWFAQLCPDS-ZBEGNZNMSA-N 460.947 2.533 0 1 JFAF CCOC(=O)[C@@]1(C)N[C@@H](c2ccc(OC)c(OC)c2)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 169293915 DSWHZCCDFZIMPG-CQAGSAPUSA-N 480.517 2.678 0 1 JFAF CCOC(=O)[C@H](CCc1ccccc1)[S@@](=O)[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@H]21 169726717 UOQBBOUITFIGTK-PIPQMUIHSA-N 463.596 2.932 0 1 JFAF O=C(NC[C@@H]1CC(Br)=NO1)[C@@H]1C[C@@H](F)CN1C(=O)OCc1cnc2ccccc2c1 205828098 OLFQCLGVJMABDT-VYDXJSESSA-N 479.306 2.897 0 1 JFAF CN1C(N)=N[C@](C)(c2cc(NC(=S)c3ccc(C(F)(F)F)cn3)cc(F)c2F)CS1(=O)=O 209504968 WYSAWMUZCGRKOK-KRWDZBQOSA-N 493.483 2.971 0 1 JFAF CNCC(=O)N1CCc2c(nc(-n3c(CN)cc4ccccc43)nc2NCc2ccccc2)C1 218990962 FWTGNERDIXOWMD-UHFFFAOYSA-N 455.566 2.595 0 1 JFAF CCN(CC)CCCn1c(=O)c(=Cc2ccc(F)cc2F)s/c1=C1\C(=O)Nc2ccccc21 299809495 SIIXPGZBOJXZGU-NGFJFBEVSA-N 469.557 2.900 0 1 JFAF COc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)N[C@H]1CCCCNC1=O 299887306 YQHQAAGUSVBOSM-WPYKKVEZSA-N 450.539 2.638 0 1 JFAF COc1ccc2nc([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2c1 587044885 AFSGEORTBSSFHM-QTWZMDIBSA-N 474.631 2.584 0 1 JFAF COc1cc(CC[C@@H](O)Cc2nc3nc(O)nc(O)c3cc2Cc2ccc(O)c(OC)c2)ccc1O 587560074 WNYILPOBMJLPPV-QGZVFWFLSA-N 493.516 2.991 0 1 JFAF O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2[C@H](c2c(Cl)ccnc2F)N1 963733915 ZKPNWBVELSJNRO-IRFCIJBXSA-N 469.900 2.996 0 1 JFAF CN1CCN(c2ccc(Nc3ncc(Cl)c(=Nc4ccccc4NS(C)(=O)=O)[nH]3)cn2)CC1 1857773855 OYGLDZRCXNBQFP-UHFFFAOYSA-N 489.005 2.557 0 1 JFAF CCCCN(C(=O)NC(=O)C1=C(N2CCOCC2)/C(=C/c2ccccc2)CC1)S(C)(=O)=O 3179436 PPGZGNHYRWAIFO-HTXNQAPBSA-N 461.584 2.748 0 3 JFAF CNC[C@H]1Oc2ccc(NC(=O)Nc3ccc(OC)cc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 61947747 SBTJRJPUBKNDRG-ZMPRRUGASA-N 456.543 2.779 0 3 JFAF CC(C)(C)[C@@H]1COC(=O)[C@H](Cc2ccc(F)cc2)C/C=C\C[C@@H](CC(=O)NCCO)C(=O)N1 61948606 RESWOXDYVZPVCP-YJKCGTDLSA-N 462.562 2.523 0 3 JFAF CC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 765566 DCKRJMAIBBZNMP-YADHBBJMSA-N 498.624 2.548 0 1 JFAF NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@@H]2CC(c3cccc(C(=O)O)c3)=NO2)cc1 13489882 JYNIIVQVBYRKCI-FQEVSTJZSA-N 465.487 2.831 0 1 JFAF CCC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](C(N)=O)C(C)C 13584822 VPHKWUISYSWPPF-ANULTFPQSA-N 463.619 2.916 0 1 JFAF CC(C)(C)OC(=O)N1CCC(Oc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2)CC1 34443456 LZCNLEZPKDPKSO-UHFFFAOYSA-N 473.555 2.997 0 1 JFAF in-vitro COc1cc(C(=O)N[C@H](CCC(=O)O)C(=O)NCc2ccc(Cl)cc2F)cc(OC)c1OC 40404536 CHEGCBAIFIIJMZ-MRXNPFEDSA-N 482.892 2.785 0 1 JFAF O=C(NC[C@H](O)c1ccccc1)c1ccc(N2CCC3(CC2)C[C@@H](O)c2cc(F)ccc2O3)nn1 45365904 YAVXHXQBLJBHMD-YADHBBJMSA-N 478.524 2.934 0 1 JFAF O[C@@](CN(Cc1cn(Cc2ccccc2F)nn1)C1CC1)(Cn1cncn1)c1ccc(F)cc1F 64510550 CQGDYOHHNSSWCX-DEOSSOPVSA-N 483.498 2.888 0 1 JFAF COc1cc([C@H](O)[C@@H](O)CO)ccc1Oc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1O 72177532 BUFSOAPRBDGDFM-BVZFJXPGSA-N 482.441 2.764 0 1 JFAF O=C(NCCNC[C@@H](O)COc1ccc(OCCOC2CCCC2)cc1)Nc1cccc(O)c1 95602200 AYKBRWZDRFJGIA-OAQYLSRUSA-N 473.570 2.881 0 1 JFAF O=C(NCC[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)Nc1ccc(Cl)cc1 95676287 SOXWEHYVEMBZTM-MISYRCLQSA-N 485.965 2.878 0 1 JFAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@@H]1CN(C)C(=O)C1CC1 95702189 XOOCBYNBPMPXEZ-PMAPCBKXSA-N 472.607 2.991 0 1 JFAF COCC(=O)N(C)C[C@@H]1Oc2ncc(/C=C/c3ccccc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95728738 IVJWLZRADLCNQL-XISGQGKSSA-N 467.566 2.577 0 1 JFAF C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(C)(=O)=O)ccc2O[C@H]1CN(C)CC1CCCCC1 95823535 HMWVOJUROSTQGR-JXQFQVJHSA-N 495.686 2.719 0 1 JFAF O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccccn1 95868933 DGHOIRZUDSMRNI-FEGXGRLVSA-N 480.565 2.847 0 1 JFAF CNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Nc4cccc(F)c4)cc3C(=O)N2C)O1 95889387 PJVJQUAFUAYQDA-QFUCXCTJSA-N 470.501 2.986 0 1 JFAF O=C(NC[C@@H](O)CO)c1nc2ccccc2n([C@@H]2C[C@@H]3CC[C@H](C2)N3C2CCCCCCC2)c1=O 114709463 VTODXEUVCXAPTB-CLAROIROSA-N 482.625 2.760 0 1 JFAF NC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(c2ncnc(N)c2OCC(F)(F)F)CC1 218687481 DTRSWGDSVFJRDN-AWEZNQCLSA-N 464.414 2.841 0 1 JFAF CCC(F)(F)c1cc2c(cn1)C(C)(C)CN2C(=O)CN1C[C@@H](C)NC[C@@H]1CN1CC[C@@H](F)C1 219003881 BAMMUPBFLADLLJ-KZNAEPCWSA-N 467.580 2.914 0 1 JFAF CC(C)(C)c1[nH]cnc1C=c1nc(O)c(=Cc2cccc(C(=O)c3cccc(F)c3)c2)nc1O 254074081 BWEVJHMEBMCGBH-UHFFFAOYSA-N 458.493 2.936 0 1 JFAF Nc1ncnc2c1c(-c1cccc3c1Oc1ccccc1S3)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 299832359 GBNJXCNASIFLIS-CKIDLJBISA-N 464.503 2.549 0 1 JFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)N(CC(N)=O)c1ccc(Cl)cc12 587702214 VXAHCVJDXSVQRM-HOGDKLEQSA-N 452.711 2.851 0 1 JFAF O=C1NCCN2CCN(C(=O)c3ccc4cc(Oc5ccc(C(F)(F)F)cn5)ccc4n3)C[C@@H]12 1772620540 TVSDHHBHBYGCCE-IBGZPJMESA-N 471.439 2.697 0 1 JFAF CN1C(=N)N[C@@]2(c3cc(NC(=O)c4ccc(Cl)cn4)ccc3F)CCC[C@H]2S1(=O)=O 1857750563 SFRFSUMBDAYLDH-VQIMIIECSA-N 451.911 2.674 0 1 JFAF C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C 1529318 RFDAIACWWDREDC-YGZAYINYSA-N 465.631 2.565 0 1 JFAF endogenous,in-man C[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(c3ccccc3C(=O)NCCN3CCOCC3)C(=O)N21 16033046 ZUBLKRJNTDZBPV-UZUQRXQVSA-N 487.560 2.684 0 1 JFAF biogenic CCC[C@H](C(=O)c1cc(CC(C)C)c(O)c(C=O)c1O)[C@@H]1C[C@H](O)[C@]2(O[C@H]2CC)[C@H](O)O1 33971529 XNPWIHYXMFIXLI-XZCXLPPFSA-N 450.528 2.724 0 1 JFAF biogenic O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)c3ccn(CCO)c3n2)cc1 49071758 NLKBXYZEDAMSSX-UHFFFAOYSA-N 459.510 2.966 0 1 JFAF COc1cccc(CN2C[C@@H]3CN(C(=O)C[C@H](N)Cc4cc(F)c(F)cc4F)CCN3C2=O)c1 64447695 UACCNXDNBCAZTN-MSOLQXFVSA-N 476.499 2.521 0 1 JFAF Cc1ccnc(N2CCC[C@H](C(=O)NCCN3CCN(c4cc(Cl)ccc4C)CC3)C2)n1 65001351 CGNFJASVCMMZIA-FQEVSTJZSA-N 457.022 2.902 0 1 JFAF CN(C)C(=O)Cn1c(-c2cccc(Cl)c2)nc2ccc(OCCCN3CCOCC3)cc2c1=O 66074427 HGOBCSOGAITROR-UHFFFAOYSA-N 484.984 2.906 0 1 JFAF CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)N[C@@H](C)CO 82190925 UQXIMBFVBPDELO-KZHSMXFHSA-N 452.551 2.782 0 1 JFAF CC(C)(C)OC(=O)c1ccc(NC(=O)CCCNS(=O)(=O)c2cccc(C(=N)N)c2)cc1 95565804 LNAJCNDNVBVLRF-UHFFFAOYSA-N 460.556 2.623 0 1 JFAF O=S(=O)(c1ccc2c(c1)CN(S(=O)(=O)c1ccccc1)C2)c1ccc2c(c1)OCCO2 95575886 NCXFYKBQUSMIST-UHFFFAOYSA-N 457.529 2.995 0 1 JFAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)C1CCCC1)CC31CCN(S(C)(=O)=O)CC1 95666312 UCEHZNAECGLBGL-FQEVSTJZSA-N 475.611 2.536 0 1 JFAF CCCNC(=O)N1[C@H](C(=O)N2CCCCC2)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@@H]21 95884565 VKYOLVDQZLNZRC-ZQRMPTRQSA-N 496.583 2.750 0 1 JFAF Cc1noc(C)c1NC(=O)N1C[C@@H](O)COC[C@@H]2O[C@H](CC(=O)NCC3CCCCC3)CC[C@H]21 95884789 ZRMRXWRKIVBTIW-MHTWAQMVSA-N 478.590 2.519 0 1 JFAF COc1ncc(Nc2nc3ccc(N4CCN(C(C)C)CC4)cn3c2-c2nc(C)nc(N)n2)cc1F 114516070 OWFAMDTUROKDJB-UHFFFAOYSA-N 492.563 2.894 0 1 JFAF CS(=O)(=O)Cn1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cc3)c2)c2cncnc21 169707864 GAZSTKWNOGVVGP-UHFFFAOYSA-N 483.937 2.894 0 1 JFAF COc1cc(OC)nc(NCCn2cc(NC(=O)c3ncoc3-c3cccc(C#N)c3)cn2)n1 201556024 HSADKURCJVLNBK-UHFFFAOYSA-N 460.454 2.581 0 1 JFAF CC(=O)N1CCN(c2ccc(N3C[C@H](CN(C(=O)OC(C)C)C(=O)C(C)C)OC3=O)cc2F)CC1 653782582 LXUHFNGMAYIRMR-LJQANCHMSA-N 492.548 2.849 0 1 JFAF O=C(CCCc1cc2ccccc2[nH]1)OC[C@H]1COCCOCCOCCOCCOCCO1 1772578282 ULBLXJUQUXNCBT-HSZRJFAPSA-N 479.570 2.516 0 1 JFAF CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2ccc(F)c(C(=O)O)c2F)o1 1857591464 OJDWWBUOFLCESN-CYBMUJFWSA-N 481.452 2.771 0 1 JFAF O=C1NC[C@@H](CCCCN2CCN(CCC3CCCCC3)C(=O)C2=O)N(CC2CCCCC2)C1=O 199226331 YNTXESMKPVPDIB-HSZRJFAPSA-N 488.673 2.705 0 3 JFAF C/C(=C1\CC(=O)N(c2ccc(-c3ccccc3S(N)(=O)=O)cc2)C1=O)c1cccc(C(=N)NN)c1 13487193 XRUSHASLDQQUDR-QNGOZBTKSA-N 489.557 2.527 0 1 JFAF O=C1[C@@H]2[C@H]([C@H]3CC[C@@H]2C3)S(=O)(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1 25979715 FYSRACFPQILPOX-SEONNTABSA-N 452.020 2.829 0 1 JFAF COc1ccc([C@@H](Cc2ccccc2)NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)c(OC)n1 26826755 AACCKHROFFBPIY-KNQAVFIVSA-N 487.578 2.783 0 1 JFAF COc1cc(Cl)ccc1N1CCN(CCn2cnc3sc4c(c3c2=O)CCN(C)C4)CC1 28530492 QDMMSURIMGYFRS-UHFFFAOYSA-N 474.030 2.930 0 1 JFAF N[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C[C@H]1CS(=O)(=O)c1ccccc1 73198101 ZUFWFVODTPSFRN-XKGZKEIXSA-N 497.539 2.521 0 1 JFAF Cn1cc(-c2ccc(CN3C(=O)[C@]4(CCN(S(C)(=O)=O)C4)c4ccccc43)c(F)c2)cn1 95586090 KAIDGTLQGGBMTH-QHCPKHFHSA-N 454.527 2.676 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3cc(C)on3)cc2OC[C@@H](C)N(C(=O)C2CC2)C[C@H]1C 95679448 UITYQWZITGGDNO-CKNGIIGNSA-N 498.580 2.978 0 1 JFAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)C3CC3)c2O[C@@H]1CN(C)Cc1ccncc1 95836164 CIQLLJCJRZBCNS-IUKKYPGJSA-N 466.582 2.782 0 1 JFAF C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)NC3CCCCC3)ccc2O[C@H]1CN(C)C 95855260 GRXMASAGBVTMQU-BSRJHKFKSA-N 460.619 2.851 0 1 JFAF CCCNC(=O)N1CC2(C1)CN(Cc1ccccn1)[C@H](CO)c1c2c2ccc(OC)cc2n1C 95865560 YRXKJQQGAYMSMH-JOCHJYFZSA-N 463.582 2.804 0 1 JFAF O=C(CCN1CCCCC1)N[C@@H]1C=C[C@@H](CC(=O)N2CCC(Cc3ccccc3)CC2)O[C@H]1CO 95907900 PEGQBIWEYUPTGG-NXCFDTQHSA-N 483.653 2.535 0 1 JFAF CC1=C(CO)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4CC=C5C=CCC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 136474409 BAIDVXUGHJDBOO-MEZCUPPISA-N 486.605 2.516 0 1 JFAF Cc1ccnc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2CCN(CC4CCOCC4)C[C@@H]2C)C3(C)C)c1 149470723 IBLHTCNAUFDKIY-SFHVURJKSA-N 495.628 2.969 0 1 JFAF Cc1ccc(Cl)cc1COc1ccc(S(=O)(=O)N2C[C@H](O)CC(C)(C)[C@@H]2C(=O)NO)cc1 165520801 WYKNWJFOHUYOQU-XLIONFOSSA-N 482.986 2.883 0 1 JFAF COc1cc(OC)cc(C(=O)C(=O)N2[C@H]3CCC[C@H]2[C@@H]2c4c(cc(OC)cc4OC)CCN2C3=O)c1 169353211 PEJPMTSAMVAWNM-AWRGLXIESA-N 494.544 2.793 0 1 JFAF COC(=O)C1=C(CN2CC(F)(F)C[C@@H]2C(=O)O)NC(c2nccs2)=N[C@]1(C)c1ccc(F)cc1 205339196 ZUNJWALIUFZGCH-QVKFZJNVSA-N 494.495 2.769 0 1 JFAF CCC[C@H](C(=O)c1cc([C@@H](OC)C(C)C)c(O)c(C=O)c1O)[C@H]1C[C@@H](O)[C@]2(O[C@H]2CC)[C@H](O)O1 238743566 QWWYZZMBZOTNDB-URKZPSDDSA-N 480.554 2.869 0 1 JFAF CC(=O)O[C@@H]1C=C[C@@H]2C(=O)OC[C@]23CC[C@@H]2C(=O)O[C@H](c4ccoc4)[C@H](OC(C)=O)[C@]2(C)[C@H]13 257500839 ODSSLHDHIUPAGJ-RDKYKMAXSA-N 458.463 2.503 0 1 JFAF CCOC(=O)[C@H]1CC[C@@H](N2CC(NC(=O)CNc3n[nH]c4ccc(C(F)(F)F)cc34)C2)CC1 261077972 BFNOLBZMRSIRMC-AKAXFMLLSA-N 467.492 2.916 0 1 JFAF Cc1ccnc2[nH]c([C@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc12 586934822 FBTDFJFNJGCVMV-SFHVURJKSA-N 494.625 2.768 0 1 JFAF CNS(=O)(=O)N1CCC(c2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)CC1 586954760 ORIKIPSGKIPNOP-UHFFFAOYSA-N 457.272 2.868 0 1 JFAF CN1C(=O)[C@H](c2ccc3c(O)nc(O)nc3n2)C(=O)[C@@H]2c3c[nH]c4cccc(c34)C[C@@H]2C1(C)C 587554222 HGCFXGAXVVWXPW-GDIGMMSISA-N 457.490 2.777 0 1 JFAF Cc1nc2c(OCc3c(F)cccc3F)cccn2c1C(=O)NC(CO)(CO)c1cccc(CO)c1 1772593478 LYSQLQGPQOOQDG-UHFFFAOYSA-N 497.498 2.602 0 1 JFAF Nc1ncnc2c1C(=O)N(c1ccc([C@H]3CC[C@H](CNC(=O)[C@H]4CCCO4)CC3)cc1)CCO2 1857655785 RHHGKPDRNLOTNN-MBOZVWFJSA-N 465.554 2.667 0 1 JFAF COC(=O)Cc1ccc(OC[C@@H](O)CN2CCN(c3ccc(Br)cc3)CC2)cc1 1857763729 UVNUFDMBXRXOSI-FQEVSTJZSA-N 463.372 2.727 0 1 JFAF COc1ccc(CN2CC3(C2)C(=O)N(Cc2ccccc2F)C(=O)[C@@H]2C[C@H](O)CN23)c2ccccc12 2356414760 PWQKDNOAKFONQA-RDPSFJRHSA-N 489.547 2.546 0 1 JFAF COc1cccc2c1[C@H](O)[C@]13C[C@H](O)C[C@@]1(C(=O)NC3=O)[C@@H]2Oc1cc(C)cc2ccc(O)cc12 2356793207 KHQHTWRIVUHCCB-KTRADDEZSA-N 475.497 2.813 0 1 JFAF COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1 3390754 NJZLKNMZNXPAHG-QFIPXVFZSA-N 469.563 2.857 0 3 JFAF COc1ccc(-n2c(=O)c(-c3cc(F)cc(F)c3)nc3cnc(N4CCOCC4)nc32)cc1 4238554 GUPQHFCGTFAJMZ-UHFFFAOYSA-N 451.433 2.966 0 1 JFAF CN(C)CCNC(=O)c1cc2c3c(ccc(Cl)c3n1)C(=O)c1c(C(=O)NCCN(C)C)cccc1-2 26152973 XEBULKHLMWRKER-UHFFFAOYSA-N 493.995 2.682 0 1 JFAF CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2cnc([C@@H](O)CO)cn2)cc1Cl 36412856 MGXHZTQMLYFNMR-QAPCUYQASA-N 467.975 2.862 0 1 JFAF CC[C@@H](COC)Nc1nc(N2CCN(C(=O)c3ccncc3)CC2)nc2cc(OC)c(OC)cc12 82118438 TVOJWWGGWDWBPN-SFHVURJKSA-N 480.569 2.841 0 1 JFAF COCCOc1ccc(Cn2c3ncnc4c(ncn4Cc4ccc(OC)cc4)c-3nc2=O)cc1 95582136 BYUWNYIUXYQQFR-UHFFFAOYSA-N 472.505 2.618 0 1 JFAF O=C(NCCNC[C@H](O)COc1ccc(OCCOC2CCCC2)cc1)Nc1ccc(O)cc1 95601174 AEISDSYQXOEKFX-NRFANRHFSA-N 473.570 2.881 0 1 JFAF O=C(C[C@@H]1CC[C@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1)N1CCC(Cc2ccccc2)CC1 95797937 OQFULMYRVSYSGR-HVCNVCAESA-N 486.634 2.745 0 1 JFAF Cc1ccc(-n2nc(C3CCS(=O)(=O)CC3)cc2NC(=O)c2cnn3cccnc23)cc1 142502608 OIWHKBQWMQYQDP-UHFFFAOYSA-N 450.524 2.768 0 1 JFAF CC1(C)C[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)C(CO)(CO)[C@@H]5CC[C@]43C)[C@H]2O)CC1=O 146524286 XDQIJWKEEFHDSL-MYXPEONNSA-N 490.681 2.988 0 1 JFAF C[C@H](Nc1nc(N)nc(N)c1Cl)c1nc2ccc(F)c(Cl)c2c(=O)n1-c1ccc(N)nc1 220877654 UNSFSXDMSXCKAQ-ZETCQYMHSA-N 476.303 2.936 0 1 JFAF COc1ccc(F)cc1-c1c(F)cnc2[nH]c(C3=CCN(CC(=O)N4CC(O)C4)CC3)cc12 226079843 ZEZFOLKGMPPLQJ-UHFFFAOYSA-N 454.477 2.809 0 1 JFAF CC(=O)N(C[C@@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 299887106 YHINTFNHZATULX-JBACZVJFSA-N 457.571 2.715 0 1 JFAF Cc1cc2c(cc1O)[C@@](CSc1nc(C)c(CCO)c(O)n1)(C(C)(C)C)N[C@H](C(=O)O)C2 963513102 YCERFXRZFXMKNF-SBUREZEXSA-N 461.584 2.672 0 1 JFAF CC1(O)CN(C(=O)CNC(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)C1 1772593289 BPJFCSSTGZPTQN-UHFFFAOYSA-N 460.412 2.764 0 1 JFAF 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Cn1nc(Nc2nc(N[C@@H](COC(=O)NCCN)c3ccccc3)nc3n[nH]cc23)cc1C(C)(C)C 169702579 RUTNTFGYZLRUQX-KRWDZBQOSA-N 492.588 2.966 0 1 JFAF O=C(O)[C@H]1[C@@H]2C=C[C@H](C2)[C@@H]1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 195177310 NKJXKKSZXVNOTM-MMXTVTHKSA-N 459.351 2.538 0 1 JFAF COc1cc2c(N)nc(N3CCN(C(=O)c4cc5ccccc5[nH]4)CC3)nc2c(F)c1OC 210852511 ILMOUGZRXIZMMI-UHFFFAOYSA-N 450.474 2.812 0 1 JFAF COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(-c4ccc(N)c(N)c4)cc3[nH]2)[C@H](C)O)cc1 586934323 FUZYRIMUAVIYAY-XMHCIUCPSA-N 467.551 2.803 0 1 JFAF CO/C(O)=C1/C(C)=NC(=S)N[C@H]1c1ccc(OCC(=O)N2C[C@H](C)O[C@H](C)C2)c(OC)c1 618001760 MAQFZVHFCSHQMD-HRDZDVKUSA-N 463.556 2.516 0 1 JFAF CCCS(=O)(=O)N1CCC[C@@H](c2nc3ccc(N4CCC[C@@H](C(=O)N5CCCC5)C4)nc3[nH]2)C1 1772593713 ZOSQQVJPDVHAFC-RTBURBONSA-N 488.658 2.716 0 1 JFAF CN[C@@H](C)C(=O)N[C@H](C(=O)N1c2ccccc2C[C@H]1C(=O)Nc1c(F)cccc1F)C(C)C 1772641285 MIGUACSHWHEKTK-GKCIPKSASA-N 458.509 2.610 0 1 JFAF CC(C)CC[C@H](NC(=O)c1ccc(NC(=O)c2cnn(-c3ccccc3)c2N)s1)C(N)=O 1857589649 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CC[C@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)Cc1ccccc1OC 4381459 XCPRGDDTKPVOST-LSUHJGNXSA-N 468.594 2.947 0 1 JFAF Cc1cc(-n2ncc(=O)[nH]c2=O)cc(Cl)c1Oc1ccc(O)c(S(=O)(=O)N2CCCCC2)c1 13487249 GUAVICDUHINOJD-UHFFFAOYSA-N 492.941 2.555 0 1 JFAF CN(C)CC[S@@](=O)c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2 14964761 IDVINZZUXTXJBD-PMERELPUSA-N 468.572 2.873 0 1 JFAF COC(=O)c1c(S(=O)(=O)NCc2cccc(Cl)c2)sc2c1CCN(C(=O)[C@@H]1CCCO1)C2 14980365 PFIHVWCCUURKPY-INIZCTEOSA-N 499.010 2.730 0 1 JFAF CC[C@H](C)CC(=O)O[C@@H]1OC=C(COC(=O)[C@H](OC(C)=O)C(C)C)C2=C[C@H](OC(C)=O)[C@@]3(CO3)[C@H]21 34773289 XACDKHBZZCTLAX-GENWWFJWSA-N 494.537 2.594 0 1 JFAF biogenic O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc(S(=O)(=O)NCCN2CCOCC2)c1 49089381 KBDPOEOVIJNKND-UHFFFAOYSA-N 472.489 2.960 0 1 JFAF CCOP(=O)(CC(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O)OCC 82196670 UQPJZQPKUYSRML-CBPXPLCBSA-N 496.541 2.859 0 1 JFAF COC(=O)Cn1c(=O)c(NC(=O)CCC2CCCC2)c2n(c1=O)C[C@H](CC1CCCCC1)N2 82211635 KBMRTCPBZKXODS-SFHVURJKSA-N 460.575 2.856 0 1 JFAF COc1cccc(CO[C@@H]2C[C@@H](C(=O)NC[C@H](O)c3ccccc3)N(C(=O)c3ccco3)C2)c1 82213792 WMHYJCUJCBVDRN-VJBWXMMDSA-N 464.518 2.938 0 1 JFAF CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)c1cnccn1)C[C@@H](C)[C@H](OC)CN(C)C2=O 95680455 SCMCBJOIDZZXFN-PMAPCBKXSA-N 497.596 2.862 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CC2)Oc2ncc(-c3ccccc3F)cc2C1=O 95701960 HXCJYPNXRWMJPJ-VVBPWWLESA-N 455.530 2.976 0 1 JFAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@H](C)N(CC2CC2)C[C@H]1C 95864591 IKPCJGCLXOHBRH-YTZAWJCFSA-N 481.597 2.945 0 1 JFAF O=C(O)[C@H]1CCCC[C@@H]1C(=O)N1CCc2ccccc2[C@H]1CN1C(=O)c2ccccc2S1(=O)=O 95872278 PDWDRSUYBVVZJC-IRFCIJBXSA-N 482.558 2.848 0 1 JFAF CNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Nc4cccc(F)c4)cc3C(=O)N2C)O1 95889381 PJVJQUAFUAYQDA-CUWPLCDZSA-N 470.501 2.986 0 1 JFAF CN(C)C[C@H](O)C(=O)N(CCN1[C@H]2CC[C@@H]1C[C@H](c1cccc(C(N)=O)c1)C2)CC1CCCCC1 117293465 QDIKFNSSARGIHB-QYOOZWMWSA-N 484.685 2.827 0 1 JFAF Cn1ncc(NC(=O)c2nc(-c3cc(F)ccc3F)sc2N)c1N1CC[C@H](F)[C@H](N)CC1 169699336 YEWGVUJHHJQAMK-UONOGXRCSA-N 465.505 2.922 0 1 JFAF CNC(=O)Cn1cc(-c2cnc3ccc(N(CCCN)c4cc(OC)cc(OC)c4)cc3n2)cn1 204160544 NHSCTFBEZPHZRZ-UHFFFAOYSA-N 475.553 2.743 0 1 JFAF CC1(COCc2ccc3c(c2)CCn2c-3cc(OC[C@@H]3COc4ncccc4O3)nc2=O)COC1 209705415 SZJVSPBFQYNOER-LJQANCHMSA-N 477.517 2.633 0 1 JFAF COc1ccc2c(c1)[C@H](CS(=O)(=O)O)[C@@H](c1cc(/C=C/C(=O)O)cc(OC)c1O)CO2 238756973 NOMLRGPZCQJJLV-XXMIHFJBSA-N 450.465 2.655 0 1 JFAF CN(C)S(=O)(=O)c1ccc(-c2nc3c(Cl)ncc(I)c3[nH]2)o1 586930911 KICFGLWRFSWBHM-UHFFFAOYSA-N 452.661 2.726 0 1 JFAF CC(=O)OC[C@]12C[C@H](O)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](c3c(C)nc4cccc5c4c3CC5)[C@@]2(C)[C@@]12CO2 587216188 VPXPTIRCFNMCBM-BHSDPEKVSA-N 491.584 2.903 0 1 JFAF COc1ccccc1N1CCN(C[C@H]2CN3CC[C@H]2C[C@H]3CNC(=S)NCc2ccco2)CC1 2356298105 UFVHMSHQYBSZSQ-FKBYEOEOSA-N 483.682 2.785 0 1 JFAF Cc1ccc(-n2c3c(cc(C(=O)NCCCN4CCOCC4)c2=O)C(=O)CC(C)(C)C3)cc1 20058154 BIHFUOLREKBUEB-UHFFFAOYSA-N 451.567 2.753 0 3 JFAF CCOC(=O)COc1ccc(-c2nc3c4cnn(CCc5ccccc5)c4nc(N)n3n2)cc1 13493990 QXUUJXYXTIKCSF-UHFFFAOYSA-N 457.494 2.908 0 1 JFAF CN1CCN=C1c1ccc(CN2CCN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)CC2=O)cc1 26176987 SSOFKFLAKCJNFZ-UHFFFAOYSA-N 485.997 2.546 0 1 JFAF O=C(O)C[C@@H]1Nc2ccc(C(=O)NCc3nc4ccccc4[nH]3)cc2CN(CCc2cccnc2)C1=O 26937655 WWUFFAAECGTHCS-QHCPKHFHSA-N 498.543 2.728 0 1 JFAF COc1cc(OC)cc(-c2nc(C(=O)N3CCC[C@H](C(=O)N4CCCNCC4)C3)cs2)c1 82081394 JPMGTGMCGLTDFI-INIZCTEOSA-N 458.584 2.501 0 1 JFAF Cn1nc(C(F)(F)F)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@@H]2/C=C/CO)cc1 84687467 OBLBSLUZTTUZED-CSPWOOARSA-N 472.489 2.783 0 1 JFAF CN(C)c1cccc(C(=O)N[C@@H]2CC[C@@]3(O)[C@@H]4Cc5ccc(O)c6c5[C@]3(CCN4CC3CC3)[C@@H]2O6)c1 89465016 RMQSHJZEEHRRBV-YDNRVYNISA-N 489.616 2.821 0 1 JFAF C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)Cc1cccnc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O 95569261 JSQMQZOUAVKGAV-PDDCTVJXSA-N 487.622 2.584 0 1 JFAF CCC(=O)N1CC2(C1)CN(C(=O)NC1CCCC1)[C@@H](CO)c1c2c2ccc(OC)cc2n1C 95661792 MXLZFLZUAZEBJM-FQEVSTJZSA-N 454.571 2.678 0 1 JFAF CC(=O)N(C)C[C@@H]1Oc2cc(C3=CCCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C 95701429 IMFJIQUOPIEASW-JKSBSHDWSA-N 450.601 2.891 0 1 JFAF CC(C)NC(=O)N(C)C[C@H]1Oc2cc(-c3ccncc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C 95710630 ZZEFBIAVKXEYDQ-NPPFBWRTSA-N 490.626 2.567 0 1 JFAF COCC(=O)N1CC2(C1)CN(Cc1ccccc1F)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12 95796475 OKKQCCWAMRRPBA-NRFANRHFSA-N 453.514 2.591 0 1 JFAF COCC(=O)N1CCC2(CC1)CN(Cc1nccs1)[C@@H](CO)c1c2c2ccc(OC)cc2n1C 95868646 DNYARKBENMIFBC-FQEVSTJZSA-N 484.622 2.699 0 1 JFAF O=C(CN1CCOCC1)N1CCCCN2[C@@H](CO)[C@H](c3ccc(/C=C/c4ccccc4)cc3)[C@@H]2C1 95874985 JROYPYNZVNVGMX-ZBHVKBLISA-N 475.633 2.940 0 1 JFAF COc1cccc(S(=O)(=O)N2CC[C@@H]3[C@@H](CO)Nc4ccc(Br)cc4[C@@H]32)c1 95878389 YCWPBIGWSVCGMD-ATZDWAIDSA-N 453.358 2.996 0 1 JFAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccc(C(F)(F)F)cc2)O1)NCC1CC1 95884792 AHDGCRGIWUZANO-ZGXWSNOMSA-N 485.503 2.763 0 1 JFAF COCCn1cc(-c2cccc(-c3cnc(N)c(C(=O)NC4[C@H]5CC6C[C@H]4CC(O)(C6)C5)n3)c2)cn1 101503603 SPPLRMZDSOLKNI-INQLNUPPSA-N 488.592 2.905 0 1 JFAF COc1ccccc1N1CCN(C(=O)[C@@H]2[C@@H]3C=C[C@]4(CN(Cc5ccccc5Cl)C(=O)[C@@H]24)O3)CC1 104470469 OGUUQDHXZFFBJJ-ZOJNDGCKSA-N 493.991 2.979 0 1 JFAF COc1c(Cl)c2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)[C@@H](C)O)CC2 169329136 WYOKVIXFWNIGDA-ABAIWWIYSA-N 463.914 2.886 0 1 JFAF Cc1cncc(-n2c([C@H](C)Nc3nc(N)nc(N)c3C#N)nc3c(F)ccc(Cl)c3c2=O)c1 220853169 YDBXFLMZIRMOAJ-JTQLQIEISA-N 465.880 2.881 0 1 JFAF Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)C3CCS(=O)(=O)CC3)cc2F)cn1 224747713 BKHZLFQWZFBACF-UHFFFAOYSA-N 461.540 2.883 0 1 JFAF COc1cc([C@H]2N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)cc(I)c1OC(C)=O 963473710 SPBBAJNFDRJOCG-KBXCAEBGSA-N 497.285 2.927 0 1 JFAF CN1C(=N)N[C@](C)(c2sc(-c3cc(-c4nnco4)ncc3F)cc2Cl)CS1(=O)=O 1772654680 IUACEMFFTQYZCX-INIZCTEOSA-N 456.912 2.667 0 1 JFAF O=C(N[C@@H]1CCN2C(=O)[C@@H]3C[C@@H](OCc4ccc(F)cc4)CN3C(=O)[C@@H]12)c1ccc(F)c(Cl)c1 2356309291 UTTWCPARENQGBR-RZXSNQJFSA-N 489.906 2.517 0 1 JFAF COCc1cn([C@@H]2CO[C@@H]3[C@H](NC(=O)Nc4ccc(Oc5ccccc5)cc4)CO[C@@H]32)nn1 2356873172 YFJFVXUJLUCHJV-GXRSIYKFSA-N 451.483 2.746 0 1 JFAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)C3CC3)c2O[C@H]1CN(C)Cc1ccncc1 61947903 CIQLLJCJRZBCNS-BSRJHKFKSA-N 466.582 2.782 0 3 JFAF CCCCn1c(=O)c2c(nc3n(Cc4ccccc4)c(O)c(C)c(=O)n23)n(CCCC)c1=O 34090869 YMFLZJLTCSTFGH-UHFFFAOYSA-N 451.527 2.635 0 1 JFAF COc1cc2nc(N3CCC[C@@H](C(N)=O)C3)nc(NCCc3ccc(O)cc3)c2cc1OC 82127945 VOXREFQPGFRFHJ-MRXNPFEDSA-N 451.527 2.709 0 1 JFAF C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Cc3ccccc3)ccc2O[C@@H]1CN(C)C 95755046 JBVBOWITYGWLQD-XLNZFTOWSA-N 453.583 2.578 0 1 JFAF COC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NS(=O)(=O)c4ccccc4F)cc3C(=O)N2C)O1 95889483 ZVEHYANGAJNEBI-QSFXBCCZSA-N 492.525 2.570 0 1 JFAF C[C@@H](NC(=O)C[C@H]1CC[C@H](NC(=O)Nc2ccc3c(c2)OCO3)[C@H](CO)O1)c1ccccc1 95908130 IDXOYAHYVHCYJQ-UUIWEUTOSA-N 455.511 2.713 0 1 JFAF NS(=O)(=O)Oc1ccc2c(c1)CN(C(=O)c1ccc(N3CCC(N4CCCCC4)CC3)cc1)CC2 103301376 JGGAIZNDWJYYPJ-UHFFFAOYSA-N 498.649 2.922 0 1 JFAF COc1ccc(C(=O)O)c(S(=O)(=O)NCCCCN2C(=O)c3cccc4cccc(c34)C2=O)c1 148609329 MJULFSCCMJPKCQ-UHFFFAOYSA-N 482.514 2.901 0 1 JFAF Cc1cc(N2C[C@H]3CN(C(=O)c4c(F)cccc4-n4nccn4)C[C@H]3C2)nc(C(F)(F)F)n1 166992934 BNHZMWOUKQLDIJ-OKILXGFUSA-N 461.423 2.732 0 1 JFAF CN1CCN(c2nc(-c3n[nH]c4cnc(-c5cnn(C)c5)cc34)ccc2Br)CC1 205252248 DSZFEVQABXJNBQ-UHFFFAOYSA-N 453.348 2.935 0 1 JFAF CC[C@H](C)[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@H](CC(C)C)C(=O)NCCN1CCOCC1 299873667 ADSVOFYBGXSQKD-BPUDTRNYSA-N 486.657 2.976 0 1 JFAF CCCCO[C@@H]1C[C@@H](C(=O)NC[C@@H](O)c2ccccc2)N(C(=O)c2cc(OC)ccc2OC)C1 299877895 IAZASQMMWIDNJY-AKIFATBCSA-N 470.566 2.953 0 1 JFAF CN(C)c1cccc2c(S(=O)(=O)NCCCC[C@H](N)c3nc4ncc[nH]c-4n3)cccc12 586943742 IPAVDOVHYNNZMA-KRWDZBQOSA-N 453.572 2.672 0 1 JFAF O=C1[C@@H]2Cc3nc[nH]c3[C@H](c3ccc(-c4ccccc4C4OCCO4)cc3)N2C(=O)[C@@H]2CCCN12 963200707 FNNXBFGEBMKMBW-FIXSFTCYSA-N 470.529 2.969 0 1 JFAF CN1CCN(Cc2ccc(-c3cn4c5c3=CNC(=NCCCCCCC[C@H](O)CCC4)N=5)cc2)CC1 1772574524 TUSFBIZKPNHLKT-VWLOTQADSA-N 490.696 2.715 0 1 JFAF CS(=O)(=O)c1ccc(-n2cc(/C=C/C(=O)NCCCn3ccnc3)c(-c3ccncc3)n2)cc1 1857649551 DMJVYWOXNFWFAB-FPYGCLRLSA-N 476.562 2.754 0 1 JFAF O=C(Cn1cc(-c2cccc(N=c3nc(O)n(O)c4ncccc34)c2)nn1)c1ccc(F)cc1 1857754134 AFRIEQRANCCGGT-UHFFFAOYSA-N 457.425 2.887 0 1 JFAF CC1=C[C@H](CNS(=O)(=O)c2cccs2)[C@@H](C(C)C)C[C@H]1CC(=O)NCCN1CCOCC1 2356393659 PDRKGFRINQUTBS-PWRODBHTSA-N 483.700 2.720 0 1 JFAF C=CC1=CN(C)CC[C@@]23C(=O)C[C@H]1[C@H](COC(C)=O)[C@H]2N(C(C)=O)c1cc(OC)c(OC)cc13 2356477373 UPEHONUUINANMV-KQFOGTDGSA-N 468.550 2.850 0 1 JFAF CC(=CC(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@](O)(CC=C[C@H](C)[C@H](C)O)[C@@H](O)C1=O 2356823773 GORQBTCDLGULNV-SUVMOZOHSA-N 498.613 2.704 0 1 JFAF Cc1ccc(Cn2[nH]nc3c(=O)nc(C4CCN(S(=O)(=O)Cc5ccccc5)CC4)nc2-3)cc1 103743696 YISGLJZHWYEQHT-UHFFFAOYSA-N 478.578 2.532 0 3 JFAF C/C(=C/c1[nH]c(N)[n+](CC2CC2)c1Cc1ccccc1)Cn1[nH]c(=O)n(-c2ccccc2)c1=O 203471486 JFPHGHBQJUKRFV-JXAWBTAJSA-O 457.558 2.629 0 3 JFAF N=C(N)c1ccc2[nH]c(-c3cc([C@H](CC(=O)O)C(=O)O)cc(-c4cc(CN)ccc4O)c3O)nc2c1 34249647 TYHGJVDXHMXVKT-AWEZNQCLSA-N 489.488 2.694 0 1 JFAF Cc1cc(C)cc(NC(=O)Cc2ccc(OC3(C(=O)N[C@H](CO)C(=O)O)CCCC3)cc2)c1 40506068 BNUHSSUEEVUJRX-OAQYLSRUSA-N 454.523 2.738 0 1 JFAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCCC3)cc2OC[C@H](C)N(S(C)(=O)=O)C[C@H]1C 95693613 LHVPUDAVHZTECS-JLHGSKIFSA-N 495.642 2.581 0 1 JFAF C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)NCCC)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O 95732098 BVEGZLWFKAUDHP-OMOBONOLSA-N 453.605 2.540 0 1 JFAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)C1CC1)CC31CCN(C(=O)C2CCOCC2)CC1 95865522 LVIJRTQOHOJFKX-QHCPKHFHSA-N 495.620 2.759 0 1 JFAF COc1ccccc1-c1ccc([C@H]2[C@H](CO)N3CCCCN(S(=O)(=O)c4cn(C)cn4)C[C@@H]23)cc1 95875499 XIXVZTFHSGDYSJ-JCYRPKCISA-N 496.633 2.709 0 1 JFAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NC3CCCC3)N(Cc3nccs3)[C@@H]21 95880251 PJDRHYFJIQJCIE-PDSOKGPNSA-N 454.596 2.561 0 1 JFAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2cc(F)cc(F)c2)O1)NCc1cccc(F)c1 95885679 VKHJBWNHSSKUKF-XQUALCHDSA-N 478.511 2.920 0 1 JFAF NC(=O)c1cccc(N/C(=C/[N+](=O)[O-])Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)c1 100043212 VLIKKEJJMRACNH-MWLMUJSGSA-N 462.510 2.646 0 1 JFAF COc1cccc2c1C[C@@]1(C2)C[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H](O5)C1=O 100793079 CYGKSTHZZXBEKA-RBYKNZBFSA-N 473.569 2.929 0 1 JFAF Nc1nc(O)nc2c1c(-c1ccc(Br)cc1)cn2-c1ccc(S(N)(=O)=O)cc1 299833056 HHUNJXUYIOPKCN-UHFFFAOYSA-N 460.313 2.785 0 1 JFAF O=C(O)Cn1cc(I)c(-c2nc3c(C(=O)O)cc(Br)cc3[nH]2)n1 587186311 VDRBMOAZYNKJQG-UHFFFAOYSA-N 491.039 2.576 0 1 JFAF COc1cc(-c2nn(CCN3CCN(C)CC3)c3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C 653884645 OHWUPSZMHRLUMQ-UHFFFAOYSA-N 482.589 2.679 0 1 JFAF COc1cc([C@H]2Oc3c(OC)cc(C=CC(=O)O)cc3[C@H]2COS(=O)(=O)O)ccc1O 2356342003 DDGLFRJITJFPDK-AUUYWEPGSA-N 452.437 2.544 0 1 JFAF CC(C)(C)c1ccc(CC(=O)N2CC[C@]2(C)C(=O)NS(=O)(=O)c2ccc3c(c2)CCO3)cc1 61905716 UTQSZMXUKDWKOE-RUZDIDTESA-N 470.591 2.958 0 3 JFAF NCCCNCCCCCCCCNC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1ccncc1 27648417 BCHMBMLRSWAURC-XMMPIXPASA-N 469.630 2.524 0 1 JFAF CC(C)(CNCCc1ccc(O)c2[nH]c(=O)sc12)NC(=O)CCOCCc1ccccc1 72109869 JDHDRIGYAWQOJE-UHFFFAOYSA-N 457.596 2.972 0 1 JFAF CC(=O)c1ccc(Nc2nc3cc(C(=O)N[C@@H](CC(C)C)C(N)=O)ccc3n2CCCO)cc1 82191225 PHNLZZLOIZTVFS-NRFANRHFSA-N 465.554 2.995 0 1 JFAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)CCNC(=O)OCc2ccccc2)C1 82198460 RRNIRMQDFVKXGL-MALNDZBISA-N 491.629 2.612 0 1 JFAF CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1C 82235223 BBNFCKXJQFOMEV-KNKQGSTJSA-N 458.603 2.503 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(C(=O)c2ccccn2)C[C@@H]1C 95689558 AMWULHWHNZGRQW-HKARXFIJSA-N 468.554 2.686 0 1 JFAF COc1ccccc1CN1[C@@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N(C)C 95884650 CAYQEZITEZQLOQ-MMTHZHQFSA-N 463.578 2.676 0 1 JFAF Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)[C@H]2CC[C@H](CC(=O)O)O[C@@H]2CO3)cc1 95888662 CYCKPJCRWPEVAR-LKUPVBHCSA-N 474.535 2.651 0 1 JFAF CN1C(=O)c2cc(NC(=O)NCc3ccccc3)ccc2OC[C@@H]2O[C@@H](CC(=O)O)CC[C@@H]21 95888936 BPHFAFJONBDTMP-LMNJBCLMSA-N 453.495 2.864 0 1 JFAF NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1OCC[C@H](O)CO 96905635 HNTGGMMWHHPHAE-NSHDSACASA-N 478.233 2.534 0 1 JFAF O=C(O)C[C@@H](NC(=O)c1c[nH]c2cc(Br)c(OC(=O)c3ccc(O)cc3)cc12)C(=O)O 200326677 UQSCJZZZNHCFDU-OAHLLOKOSA-N 491.250 2.513 0 1 JFAF N#Cc1nc(-c2ccnc(Nc3ccc(CN4CCOCC4)nc3)n2)ccc1N1CCC2(COC2)C1 221997603 ZCPVZDLXGHBHFB-UHFFFAOYSA-N 484.564 2.608 0 1 JFAF CCN(CC)S(=O)(=O)c1ccc2nc(Cc3nnc(NC(=O)OC(C)(C)C)s3)[nH]c2c1 587023850 KLLYLSSRACWTMJ-UHFFFAOYSA-N 466.589 3.383 0 1 JFAF COC(=O)C(=O)C[C@]1(c2c(C)nn(C)c2C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587758125 PQYLRKBCWLCNAE-FVINQWEUSA-N 452.324 2.849 0 1 JFAF COC(=O)[C@@]1(CC(=O)c2cccnc2)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962926805 VIGCFBRMGXUAJS-OFVILXPXSA-N 462.458 2.820 0 1 JFAF O=C1C(=O)N(CCN2CCN(NCc3cccc(Cl)c3Cl)CC2)c2ccc(F)cc21 1772575911 FTTOSBMSGOIJSU-UHFFFAOYSA-N 451.329 2.984 0 1 JFAF CCC[C@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@@](O)(NC(=O)C(=O)O)C[C@@H]1C[C@H]3O 2356557063 YPHMPQGTFIUGSJ-HEAIJMOXSA-N 465.631 2.913 0 1 JFAF CCCC(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCCCNCCCCNCCCN 13606790 YGSVWJVBJJGHNQ-MHZLTWQESA-N 495.712 2.996 0 1 JFAF COc1cccc2c1CCN1C(=O)[C@H]3CCC[C@@H]([C@H]21)N3C(=O)C(=O)c1cc(OC)c(OC)c(OC)c1 13681237 ZEVQFRBLECNYNE-YYDVJCTNSA-N 494.544 2.793 0 1 JFAF CC[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccccn1 27330391 XOOLYFKEZMFYKD-LEWJYISDSA-N 468.554 2.503 0 1 JFAF CCCn1c(=O)c2[nH]c(-c3cnn(Cc4nc(-c5ccc(Cl)cc5)no4)c3)nc2n(CC)c1=O 29056462 HEHWDTREEVPBPD-UHFFFAOYSA-N 480.916 2.931 0 1 JFAF COc1ccc2nccc(NCC3(O)CCC(NCc4ccc5c(n4)NC(=O)CS5)CC3)c2n1 45167185 YSWLSIKYMJOOQG-UHFFFAOYSA-N 480.594 2.953 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)OCc2cn(nn2)CCCC1=O 95846069 QAXWADXATYBNKX-KGVIQGDOSA-N 497.562 2.953 0 1 JFAF CN1C(=O)[C@@]23CCCCN2C[C@@]12C[C@@]1(C(=O)Nc4c1ccc1c4OC[C@@H](O)C(C)(C)O1)C(C)(C)[C@H]2C3 96902868 GOMDFROZGFDRMZ-MNEQSZNTSA-N 495.620 2.673 0 1 JFAF CC(C)(Oc1ccc(F)cc1Cl)C(=O)N[C@H]1[C@H]2CC3C[C@@H]1C[C@](S(=O)(=O)CC(N)=O)(C3)C2 101102622 PEERJNNYPXHLDJ-WDWHSRCOSA-N 486.993 2.600 0 1 JFAF CO[C@@H]1COC(=O)C/C=C\[C@@H](C)COC(=O)[C@H](COCc2ccccc2)NC(=O)C/C=C/[C@H]1C 137283488 JSXOJVOJOLBUFP-UNVLFGGRSA-N 473.566 2.968 0 1 JFAF O=C(C[C@@H]1C/C=C/C[C@@H](Cc2ccc(F)cc2)C(=O)OCCNC1=O)N[C@H](CO)Cc1ccccc1 169343695 IANOMUYJMRLIBU-AWOFSRHYSA-N 496.579 2.720 0 1 JFAF CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2ccc(N3CCN(C)CC3)cc2[nH]1 586965374 OVHRISPBDAYHEX-UHFFFAOYSA-N 451.604 2.772 0 1 JFAF O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2nc[nH]c3ncnc2-3)c1F)c1cn[nH]c1 653842805 ZFTVIODRJLZDMA-UHFFFAOYSA-N 469.437 2.912 0 1 JFAF CCc1cc(-c2noc(-c3ccc(C)c(CN(C)CC)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO 653853372 VTYRVTOYEJVSAK-QHCPKHFHSA-N 496.608 2.883 0 1 JFAF COC(=O)CCS(=O)(=O)CC[C@@]1(C)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963164997 AZZKSJBKCLBFML-WMLDXEAASA-N 471.881 2.541 0 1 JFAF COc1ccc(NC(=O)[C@H](NS(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)C(C)C)c(OC)c1 8600375 KGGLPVTZGXVEDO-JOCHJYFZSA-N 475.567 2.920 0 1 JFAF CC(C)CN(CC(C)C)C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)C1 8603655 FGTJDMPOIHCMPY-QGZVFWFLSA-N 451.589 2.673 0 1 JFAF O=C(O)[C@H](CCC(=O)N1CCC(CCCC2CCNCC2)CC1)NS(=O)(=O)Cc1ccccc1 29208184 LFBOZAUUMZMZEW-QHCPKHFHSA-N 493.670 2.748 0 1 JFAF Nc1c(F)c(N2C[C@H](N)[C@H](c3ccc(O)cc3)C2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1 40496254 IEZIMYNAZAEARM-ZFWWWQNUSA-N 456.449 2.532 0 1 JFAF COc1cccc(CN(CC(=O)Nc2ccc3c(c2)C[C@]2(C3)C(=O)NC(=O)N2C)C(=O)C(C)(C)C)c1 45255763 HZUYZCYZTLPXAB-HHHXNRCGSA-N 492.576 2.728 0 1 JFAF COc1ccc(-c2cc3c(nn2)c(NC2CCC(O)CC2)nc(=O)n3CCOCC(F)(F)F)cn1 73198444 AJNYXAIQQHFCIM-UHFFFAOYSA-N 494.474 2.551 0 1 JFAF COc1ccc(CCN(C)c2ncc(C(=O)NCCNC(C)=O)c(-c3ccc(F)cc3)n2)cc1OC 82141439 SOAKVXGODUSXFJ-UHFFFAOYSA-N 495.555 2.845 0 1 JFAF CC1(C)C[C@H](NCCCN2CCCC2=O)c2cc(C(=O)N3CCN(c4ncccn4)CC3)ccc2O1 82174387 BDUSTXSJWPPALX-QFIPXVFZSA-N 492.624 2.643 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CCC2)Oc2cc(-c3cccnc3)ccc2S1(=O)=O 95717347 AICQADSEMJKDTM-STSQHVNTSA-N 487.622 2.776 0 1 JFAF COc1ccccc1-c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N3CCCCC3)[C@@H]2N1CC1CC1 95879601 PCZOQNIGKUDJSR-AAOIWRJWSA-N 477.605 2.910 0 1 JFAF Cc1nc([C@](C)(O)CO)sc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2N2NC=CN2)c1 103532818 MXETZPYUZKZIMB-MCMMXHMISA-N 472.546 2.875 0 1 JFAF in-vitro CN(C)C(=O)Cn1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cc3)c2)c2cncnc21 169707858 PVIISPQFHOVYID-UHFFFAOYSA-N 476.924 2.980 0 1 JFAF CC(C)Cc1ccc(Nc2nc(=O)n(CC(CO)CO)c(=O)n2Cc2ccc(Cl)cc2)cc1 200516261 DKYDIWXEJZFVMN-UHFFFAOYSA-N 472.973 2.650 0 1 JFAF CS(=O)(=O)N1CCc2oc(-c3ccnc(Nc4ccc(N5CCOCC5)cc4)n3)cc2C1 205925824 SQUVFZSZEPXLOC-UHFFFAOYSA-N 455.540 2.635 0 1 JFAF O=C(N[C@H](Cc1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1)C(=O)O)OCc1ccccc1 587203750 STDHLKCUVOUVML-MRXNPFEDSA-N 462.466 2.544 0 1 JFAF COc1cc2c(cc1OC)[C@@H](CC(=O)n1ncc3ccc(Cl)cc3c1=O)N(S(C)(=O)=O)CC2 587655141 SPBLOGSEEHWNEB-GOSISDBHSA-N 491.953 2.656 0 1 JFAF Oc1ccc(-n2cc(-c3ccc4cc(OCCOCCN5CCOCC5)ccc4n3)nn2)cc1 653841645 JMNUGDRNHVJVLV-UHFFFAOYSA-N 461.522 2.916 0 1 JFAF O=C1[C@@H]2Cc3nc[nH]c3[C@](c3ccccn3)(c3ccccc3Br)N2C(=O)[C@@H]2CCCN12 963199414 BYOHPDWZCYPCGW-IUKKYPGJSA-N 478.350 2.617 0 1 JFAF C[C@H](NC(=O)OC(C)(C)C)[C@]1(C)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21 963685053 FRDNFVVPNRQEJF-KDJCMGSTSA-N 497.592 2.847 0 1 JFAF COCCOC[C@@H](NC(=O)N1CCc2cnc(N[C@@H](C)CO)nc2C1)c1ccc(F)c(Cl)c1 1772615337 QCVNSJVIPLYCAP-VBKZILBWSA-N 481.956 2.534 0 1 JFAF CCn1nc(C)cc1C(=O)Nc1nc2cc(C(=O)O)cnc2n1CCCNC(=O)OC(C)(C)C 1857617625 SSWKNXZVFJIXTL-UHFFFAOYSA-N 471.518 2.821 0 1 JFAF CS(=O)(=O)c1cncc(N2C(=O)N(Cc3c(F)cc(F)cc3F)c3ncccc3S2(=O)=O)c1 1857620817 LWKUASRJTUZHSJ-UHFFFAOYSA-N 498.464 2.633 0 1 JFAF O=C(NCc1ccc2c(c1)OCO2)C1CCC(CNc2c(N3CCCCC3)c(=O)c2=O)CC1 6577104 IXORJKPTEODLHJ-UHFFFAOYSA-N 453.539 2.536 0 3 JFAF aggregator Cn1c(SCCN2CCCC2)nnc1C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 13565101 FSHIPXMAQKYPFD-UHFFFAOYSA-N 453.609 2.710 0 3 JFAF CNC(=S)N(C[C@@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N(C)C)cc21 787553 BQEUZKVVDKETRG-FPOVZHCZSA-N 488.654 2.578 0 1 JFAF CCOC(=O)COc1c(OC)cc([C@H]2C3=C(COC3=O)Oc3cc4c(cc32)OCO4)cc1OC 1643578 ZQLPEODKGJVWDK-OAQYLSRUSA-N 470.430 2.710 0 1 JFAF CN1CCC(N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NS(=O)(=O)c3ccc(Cl)cc3)c2=O)CC1 25409846 OIVSSRDXVPIROH-SJORKVTESA-N 477.030 2.816 0 1 JFAF biogenic CS(=O)(=O)NCc1nc(-c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)cs1 28897186 FFKXZNOWMXYFDQ-UHFFFAOYSA-N 466.544 2.866 0 1 JFAF COc1cc(C(=O)O[C@H](C)[C@H]2C(=O)N/C2=C\C(=O)OCc2ccccc2)cc(OC)c1OC 38254873 LXKPHFXRDWTHNO-AAAVNFPLSA-N 455.463 2.631 0 1 JFAF NS(=O)(=O)c1cnc(Sc2c(F)c(F)cc(F)c2F)c(C(=O)NCc2ccccn2)c1 49088375 UCCQGLWDGDGAGF-UHFFFAOYSA-N 472.445 2.762 0 1 JFAF COCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@H]1C 95679922 DPXQKSZBFMAGAY-XLNZFTOWSA-N 497.592 2.918 0 1 JFAF CCCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]2N1CCC(F)(F)F 95879903 ZOEBAJYSHBBGSQ-XEYPJELSSA-N 453.505 2.858 0 1 JFAF CCNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4cccs4)cc3C(=O)N2C)O1 95888312 BBGKBFSYDHBCRP-IEZWGBDMSA-N 457.552 2.907 0 1 JFAF O=C(CCN1CCCCC1)NCC[C@@H]1CC[C@@H](NC(=O)Nc2ccc(Cl)cc2)[C@H](CO)O1 95907033 KTWPDWKUELHYMU-HBMCJLEFSA-N 467.010 2.752 0 1 JFAF O=C(c1nn([C@H]2CCCN(c3cccnc3)C2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1 112941927 CQPIITBUFCLJQW-IBGZPJMESA-N 493.589 2.546 0 1 JFAF CC(C)(C)NC(=O)[C@@H]1N(c2cccnc2)C(=O)[C@H]2[C@@H](C(=O)Nc3ccccc3)[C@]3(C)C=C[C@]21O3 195390280 CXXRAQWRKZUDLF-BKYLRCOPSA-N 460.534 2.680 0 1 JFAF O=C1[C@@H]2Cc3nc[nH]c3[C@]3(c4ccccc4OC[C@@]34C[C@H]4c3ccccc3)N2C(=O)[C@@H]2CCCN12 963225522 VEPDIJRWVOSLRW-VWUFWNSSSA-N 466.541 2.978 0 1 JFAF COc1cc(C(=O)N[C@@H](c2nc(C(=O)N3CCC(N)CC3)cs2)C(C)C)cc(OC)c1OC 1772607793 JPKCNVXEVFQVCQ-LJQANCHMSA-N 476.599 2.859 0 1 JFAF CNc1cc(F)cc2c3c(N4CC[C@@H](N(C)C)C4)[nH]c(CNC(=O)c4cnc(C)o4)nc-3nc12 1857650909 NMGQSFUMNCUNPI-CQSZACIVSA-N 466.521 2.610 0 1 JFAF C[C@H](O)CCCCCC[C@H](O)C=CC(=O)O[C@@H]1CC(=O)[C@H](O)CCCCC[C@H](C)OC1=O 2356720728 HZLJAFNAFLNMKB-YIUJWAEMSA-N 456.576 2.753 0 1 JFAF Cc1noc(C)c1S(=O)(=O)NC(=O)[C@@]1(C)CCN1C(=O)C1(c2ccc(Cl)cc2)CCC1 61907632 VGKHIAWGUJAXLF-HXUWFJFHSA-N 465.959 2.863 0 3 JFAF O=C(N[C@H]1CN2CCC1CC2)c1cccc2[nH]c(CN3CCN(c4cccc5[nH]cnc45)CC3)nc12 13539254 ZSLVWSAZAFCDLY-QFIPXVFZSA-N 484.608 2.585 0 1 JFAF COc1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NC(=S)Nc4ccc(N(C)C)cc4)CO[C@@H]23)cc1 25230016 UCOHENOSNKQIIL-BQJUDKOJSA-N 472.567 2.831 0 1 JFAF biogenic Nc1ccccc1S(=O)(=O)N1C[C@@H](n2cnc3ncnc(Cl)c32)OCc2ccccc21 29128149 KUQGOPUZVWVRTR-KRWDZBQOSA-N 456.915 2.986 0 1 JFAF CN(C)c1cccc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)c1 29132699 RMQSHJZEEHRRBV-BJPCFZSKSA-N 489.616 2.821 0 1 JFAF O[C@](CN(Cc1cn(Cc2cccc(F)c2)nn1)C1CC1)(Cn1cncn1)c1ccc(F)cc1F 64491947 WGWSHSBZSSIQJO-XMMPIXPASA-N 483.498 2.888 0 1 JFAF COC(=O)C1(CNC(=O)c2cc(OC)cc(OC)c2)CCN(Cc2ccc(OC)cc2)CC1 72123371 QVJDTMWTEMTFAP-UHFFFAOYSA-N 456.539 2.898 0 1 JFAF CC1(C)C(=O)[C@@]2(O)CC3=CCC[C@@]4(C)C3=C(C(=O)O[C@H]4c3ccoc3)[C@@]2(O)[C@]2(C)OC(=O)C[C@H]12 85662206 WUQGZJQZKDLECQ-LCSNHRNSSA-N 468.502 2.697 0 1 JFAF in-man CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3cnccn3)cc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C 95796130 OMCAOHFEXVQYKR-RHGYRFJNSA-N 481.597 2.945 0 1 JFAF CC(C)NC(=O)Nc1cccc2c1O[C@H](CN(C)Cc1ccncc1)[C@H](C)CN([C@@H](C)CO)C2=O 95833328 WTVPLRCBVUENMZ-SELNLUPBSA-N 483.613 2.964 0 1 JFAF O=C(COc1cc(O)c2c(=O)cc(-c3ccc4c(c3)OCCO4)oc2c1)OCCCCO[N+](=O)[O-] 96273323 JVRLMLDVRZBDMW-UHFFFAOYSA-N 487.417 2.847 0 1 JFAF CC(C)C[C@H](NS(C)(=O)=O)C(=O)N[C@@H]1CC[C@H]2CN(Cc3cccc(C(F)(F)F)c3)C[C@H]21 96921261 QREVORLPMDBERU-NBYUQASBSA-N 475.577 2.996 0 1 JFAF C[C@H]1CN(CCCF)[C@H](C)CN1C(=O)N1Cc2c(NC(=O)c3ccccn3)n[nH]c2C1(C)C 114179531 CQEVDYWSPUUMTG-CVEARBPZSA-N 457.554 2.982 0 1 JFAF O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)NC1CCCCC1 116197023 QEDURPHVDAESRA-UHFFFAOYSA-N 470.545 2.745 0 1 JFAF NC(=O)n1cc(NC(=O)N2[C@H](C(=O)NCc3cncc(Cl)c3)C[C@H]3C[C@@H]32)c2ccccc21 205053425 WGCYZVNNJOHHHV-VMDGZTHMSA-N 452.902 2.928 0 1 JFAF COc1cc(/C=C/C(=O)NCCCN(CCCCN)C(=O)/C=C/c2ccc(O)cc2)ccc1O 238754395 FOOQYJXGINONCP-UQNWOCKMSA-N 467.566 2.907 0 1 JFAF O=C(NC[C@H]1CCCO1)[C@@H]1C[C@@H](O)CN1c1nc(-c2ccc(Cl)c([N+](=O)[O-])c2)cs1 299878573 JHPCFNVRTMWSLD-XNJGSVPQSA-N 452.920 2.607 0 1 JFAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5cccc(C(N)=O)c5[nH]4)nc3n2)cn1 587129790 GLUDXRZQTKJOMB-UHFFFAOYSA-N 451.441 2.706 0 1 JFAF CN(CC(=O)O)S(=O)(=O)c1ccc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587605170 BIWRAGBYVUIKEQ-QPPBQGQZSA-N 483.498 2.974 0 1 JFAF CCOC(=O)c1cc([C@H]2c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)n(CC)n1 963146527 NICKIYHGUAEHNX-CABCVRRESA-N 450.517 2.872 0 1 JFAF O=C(CCN1C(=O)CSc2ccccc21)NCCCN1CCN(c2ccccc2F)CC1 1772624790 QVGRDVMWXNKYBH-UHFFFAOYSA-N 456.587 2.983 0 1 JFAF CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2noc(-c3ccc(F)cc3)n2)[C@H]1NC(C)=O 1857603944 UYZHVOIOOXTAGX-QKNQBKEWSA-N 460.506 2.827 0 1 JFAF CN(c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCn4ncnc4C3)n2c1)S(C)(=O)=O 1857656131 WKIQWOKCBHAQDN-UHFFFAOYSA-N 471.974 2.658 0 1 JFAF CCCCCC[C@@H]1C=C([C@]2(C(=O)OC)C[C@H]([C@H](O)[C@H](O)CCCC)C[C@]23C[C@H](O)OC3=O)C(=O)O1 2356325812 RHJWYXRFXNIOBN-NOGYSCAHSA-N 496.597 2.542 0 1 JFAF CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)[C@H]1CCCN1S(=O)(=O)c1ccccc1F 2664980 ZEYDZWDKIXOGCP-MRXNPFEDSA-N 480.514 2.527 0 3 JFAF CCN(CC)C(=O)C1=C(C)N(CCCN2CCCC2=O)C(=O)[C@@H](CC(=O)NCc2cccs2)C1 61922919 ABFVKQZZRDPHAC-LJQANCHMSA-N 488.654 2.758 0 3 JFAF COc1ccc(S[C@]2(C(=O)NCCCN(C)C)CC(=O)N[C@@H]2c2ccc(OC)cc2)cc1 203470064 NPXYIJDBSJOGPF-ISKFKSNPSA-N 457.596 2.864 0 3 JFAF CC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21 758603 QHASCDPNIBWIDR-NRFANRHFSA-N 457.571 2.622 0 1 JFAF COC(=O)[C@@]12CC[C@@](C(=O)OC)(Cc3c(n(S(=O)(=O)c4ccccc4)c4ccccc34)C1)C2=O 1654769 HXWVIOWWKCGNNQ-RPBOFIJWSA-N 481.526 2.659 0 1 JFAF O=C(Nc1ccc(S(=O)(=O)O)cc1)c1ccc(C(=O)Nc2ccc(S(=O)(=O)O)cc2)cc1 1685589 LOPJDQQUKFBMHM-UHFFFAOYSA-N 476.488 2.685 0 1 JFAF CC(C)(C1=N[C@@](C)(C(=O)O)CS1)[C@H](O)[C@@H]1CS[C@@H]([C@H]2CSC(c3ccccc3O)=N2)N1 4102311 JHYVWAMMAMCUIR-MRLQANPESA-N 481.665 2.661 0 1 JFAF biogenic,in-vitro CC(=O)OC[C@H]1O[C@@H](n2c(Br)c(C=O)c3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O 13981783 SWAPOBWVSRFRPH-IXYNUQLISA-N 467.099 2.705 0 1 JFAF C=C[C@](C)(O)CC[C@H](O)[C@@](C)(O)C(=O)OCC(C)(C)CC1=C(O)C(=O)c2ccccc2C1=O 14454984 APQILVUKFNLFHA-RIEVBORMSA-N 460.523 2.666 0 1 JFAF biogenic COc1cc(CN2CCN(C)CC2)ccc1NC(=O)c1cc(-c2ccc3c(c2)OCO3)c[nH]c1=O 22935307 MKYSTGBUIVLGLY-UHFFFAOYSA-N 476.533 2.779 0 1 JFAF CC[C@H]1CCCCN1CCNC(=O)c1ccc2c(=O)n(Cc3ccccc3F)c(=O)[nH]c2c1 28639578 KZJNCFYRNDIXKH-IBGZPJMESA-N 452.530 2.872 0 1 JFAF O=C1[C@@H]2C[C@H](NS(=O)(=O)Cc3ccccc3)CCN2C(=O)N1c1ccc(Br)cc1 33862059 QXQZNQNBYQYJDF-AEFFLSMTSA-N 478.368 2.868 0 1 JFAF biogenic CCN(C(=O)c1ccncc1)c1cccn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc12 45505746 RYRRGKULNSKKHS-UHFFFAOYSA-N 461.453 2.531 0 1 JFAF CCCCOCCOC(=O)[C@H](CSCNC(C)=O)NC(=O)c1coc(-c2ccc(C)cc2)n1 82071226 OZWYFYZYQUVDDJ-FQEVSTJZSA-N 477.583 2.935 0 1 JFAF COC(=O)c1ccc(CNc2c3n(c(=O)n(Cc4ccncc4)c2=O)[C@H](c2ccccc2)CN3)cc1 82209805 TZJRZEOSUQAODS-QFIPXVFZSA-N 483.528 2.867 0 1 JFAF Cn1cnc(S(=O)(=O)NCc2ccc3c(c2)[C@@H](Cc2ccccc2)[C@H](N2CCOCC2)CC3)c1 88261036 DTRCNBPRAZZCLL-JWQCQUIFSA-N 480.634 2.872 0 1 JFAF O=C(NC1CCCCC1)N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(Cl)cc2)O[C@@H]1CO 95675663 DFLSSFAMCLDBJA-YSIASYRMSA-N 474.023 2.549 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CCCCC2)Oc2c(NS(C)(=O)=O)cccc2C1=O 95832983 IMAPSPJJRPXTJM-KGVIQGDOSA-N 481.659 2.790 0 1 JFAF CCCNC(=O)N1C[C@@H](O)COC[C@@H]2O[C@H](CC(=O)NCc3ccc(Cl)c(Cl)c3)CC[C@H]21 95886949 UXFZTUSXOQXWDV-GJJHYRHESA-N 488.412 2.729 0 1 JFAF CCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4cccc(OC)c4)cc3C(=O)N2C)O1 95888153 HJTYGIZFEALXLH-KJXAQDMKSA-N 481.549 2.854 0 1 JFAF CC(=O)Nc1ccc(S(=O)(=O)NCc2nc3ccccc3c(=O)n2Nc2ccccc2)cc1 98082087 MFPSJWTYOPNDIC-UHFFFAOYSA-N 463.519 2.709 0 1 JFAF COc1ccc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCCN2CCN(C)CC2)c(OC)c1 104282746 OTDSOTWKIVSGFX-ILBGXUMGSA-N 466.582 2.549 0 1 JFAF C[C@H](CO)N1CCN(c2ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nc2)CC1 113525166 WAQVNITUBIANSO-GOSISDBHSA-N 492.628 2.890 0 1 JFAF NC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccc(Cl)cc2)n1 114056413 IJUGBTWTSVLPEO-NRFANRHFSA-N 473.920 2.983 0 1 JFAF NC(=O)c1cc(OCCCNCCO)cc2c(NCc3ccc(C(F)(F)F)cc3)ncnc12 114346268 WTZPLLLUSQHZPS-UHFFFAOYSA-N 463.460 2.710 0 1 JFAF COc1ccc2c(c1)C[C@@]1(C2)C[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O 136118941 RUECLLVDBCIZOB-HNTGQZGLSA-N 473.569 2.929 0 1 JFAF CC(C)(C)C(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3CCCC4)ccc2F)CC1 147274605 HPFKKYJEMDVUDO-UHFFFAOYSA-N 454.546 2.709 0 1 JFAF CN(CC[C@H]1CN(C(=O)OCc2cc(Cl)cc(Cl)c2)CCO1)C(=O)c1c[nH]c(=O)o1 150328217 RRZDUHQESVKYOG-HNNXBMFYSA-N 458.298 2.774 0 1 JFAF O=S(=O)(c1ncccc1-c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1)C(F)(F)F 587127368 RKUBCZFQALEROF-UHFFFAOYSA-N 450.402 2.978 0 1 JFAF CN(C)c1ccc(S(=O)(=O)N2CCC(O)CC2)cc1C(=O)Nc1cc(F)c(F)c(F)c1 1857554981 FBXSHAVHJULAPD-UHFFFAOYSA-N 457.474 2.568 0 1 JFAF CCCOc1ccc([C@H]2CN3C(=O)CN(CCO)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1OC 2131049 KAUMSNXQDPMGNS-XHCCPWGMSA-N 477.561 2.989 0 1 JFAF biogenic O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@H]1OCc1ccccc1)OCc1ccccc1 13486968 PSINVVCFEGJVSN-ZEVJAHDQSA-N 473.529 2.682 0 1 JFAF CN(C)CCc1c(C(=O)NCc2ccccc2N)[nH]c2ccc(CCN3C(=O)NC(C)(C)C3=O)cc12 13557200 ATCZPHDJCTXQRU-UHFFFAOYSA-N 490.608 2.657 0 1 JFAF CCC1(CC)C(=O)N(COC(=O)NS(=O)(=O)c2ccc(C)cc2)[C@@H]1S(=O)(=O)c1ccccc1 26008241 NUMVLUOOLZOTMX-HXUWFJFHSA-N 494.591 2.816 0 1 JFAF CC(C)=CCN1C([C@@H]2CC[C@H]3NCC[C@H]32)=N[C@H]2[C@@H]1C(=O)N(CC(=O)c1ccccc1)C(=O)N2C 40862390 IGPMAWDBGXRVEJ-IOMOABAZSA-N 463.582 2.526 0 1 JFAF CC[C@H](C)[C@H](NC(=O)c1ccc(NC(=O)[C@@H](N)CC(C)C)c(OCc2c[nH]cn2)c1)C(=O)O 72120123 MNXDCODXWUOYNF-VHFSOBRXSA-N 459.547 2.530 0 1 JFAF Cc1cc(C)c2c(c1)C(=O)N([C@@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@H](CC(C)C)C(=O)N2 82165241 SFNMOINEBUYBRE-XZOQPEGZSA-N 486.657 2.976 0 1 JFAF COC(=O)c1c(Cc2ccc(C(=O)NCCO)cc2)c(=O)c2ccc(C)nc2n1-c1ccccc1 95562934 AIPARAKSAHWEMY-UHFFFAOYSA-N 471.513 2.794 0 1 JFAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2OC[C@H](C)NC[C@@H]1C 95680736 UZOWISUZGKSXEH-KXNSMUHISA-N 469.538 2.761 0 1 JFAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)CC1CC1)CC31CN(C(=O)CC2CC2)C1 95865429 GAHMWDZPCUOENV-NRFANRHFSA-N 451.567 2.743 0 1 JFAF CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@@H]1c1ccc(OCC(=O)N2CCCC2)c(OC)c1 103204283 ATHMCIMDKIKLQI-QHCPKHFHSA-N 472.538 2.667 0 1 JFAF NS(=O)(=O)c1ccccc1NS(=O)(=O)CCc1ccc([C@@H]2Cc3ccccc3O2)cc1 147349225 YGBRXEGHBVZLBL-NRFANRHFSA-N 458.561 2.995 0 1 JFAF NC(=O)C1(c2ccccc2CCc2nc(Nc3cnn([C@@H]4CCNC4)c3)ncc2Cl)CC1 211091791 UMAZVUGSOHOIKQ-QGZVFWFLSA-N 451.962 2.907 0 1 JFAF COc1ccc2nc([C@H](CNC(=O)OC(C)(C)C)NS(=O)(=O)c3ccc(C)cc3)[nH]c2n1 586952516 HCCJWGKGDNHMCJ-INIZCTEOSA-N 461.544 2.819 0 1 JFAF CC(C)CCOc1cc2nc([C@@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)[nH]c2cc1Br 587218120 GZNCBNJGPROXDJ-QWHCGFSZSA-N 499.362 2.574 0 1 JFAF CCCCOc1ccccc1C(=O)N[C@H](Cc1ccccc1)C1=CS(=O)(=O)CCS1(=O)=O 1772593737 AWFOBYWKVZYQKK-HXUWFJFHSA-N 477.604 2.891 0 1 JFAF COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@@H](N3CC[C@@H](O)C3)CCC[C@@H]21 1772636785 BEWAPTMRQKYOSC-PXDUREFJSA-N 470.397 2.803 0 1 JFAF O=C(NC(CO)(CO)CO)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1 1772642662 NFOHBRZXBFZOPZ-DHZHZOJOSA-N 476.558 2.725 0 1 JFAF COc1cccc2c1[C@H](O)[C@]13C[C@H](O)C[C@]1(C(=O)NC3=O)[C@H]2Oc1cc(C)cc2ccc(O)cc12 2356793206 KHQHTWRIVUHCCB-DTZRRTRUSA-N 475.497 2.813 0 1 JFAF CC(=O)N[C@@H](Cc1ccc(OC(=O)c2c[nH]c3cc(Br)c(O)cc23)cc1)C(=O)O 2356802912 WNOIGXKSGMSMCN-KRWDZBQOSA-N 461.268 2.987 0 1 JFAF C[C@H](C(=O)N1CCSCC1)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)CN(C)C)nc3[C@H](C)[C@H]2[C@@H]1O 2356829220 IWCVBAGEQJKIQY-OFKJJQPZSA-N 494.727 2.908 0 1 JFAF C[C@H]1Sc2ccc(S(=O)(=O)N3CCC(C(=O)NCc4ccccc4)CC3)cc2NC1=O 15942775 PSTXFBNDALDHAQ-OAHLLOKOSA-N 459.593 2.836 0 3 JFAF Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-n1cc2cnc(N)nc2[n+](C)c1=O 16052128 SQOIIWIQKKMCCG-UHFFFAOYSA-O 455.420 2.767 0 1 JFAF in-vitro COCCN1C(=O)c2ccccc2[C@@H](C(=O)NCCN2CCOCC2)[C@@H]1c1cn(C)c2ccccc12 20155940 SOGIPTVRZJZWLN-FTJBHMTQSA-N 490.604 2.554 0 1 JFAF CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N(C)C)c1cnc(C)cc1C 35922055 UURRLNZLVUAMAL-QKEQKLBSSA-N 476.621 2.984 0 1 JFAF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)N[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]2O)C(C)(C)CCC1 35969574 DMBLNHFHTQZFLY-IFHMWLOISA-N 475.582 2.526 0 1 JFAF COC(=O)C[C@]1(O)C[C@H](OC)C[C@H]([C@H](O)/C=C(C)/C=C/[C@@H](C/C=C/Br)OC)O1 40639548 LZVIIFZELQIKJA-OTZMNSOASA-N 463.365 2.609 0 1 JFAF C[C@H](C[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccc(Cl)cc2C1=O)c1ccccc1 82237086 UTKPDZXKNPOGJC-JPYJTQIMSA-N 499.011 2.745 0 1 JFAF C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)Cc1cccc(C(F)(F)F)c1 95818533 KWAFQNIHTBJTFB-HMFYCAOWSA-N 497.562 2.953 0 1 JFAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(Cc1ccc2c(c1)OCO2)CC31CN(C(=O)C2CC2)C1 95868854 YMPZMPLEZVYVDQ-QFIPXVFZSA-N 489.572 2.955 0 1 JFAF O=C(O)[C@@H]1[C@@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)[C@@H]2CC[C@@H]1C2 101090088 ZZVNNBLFSQQZJU-MMXTVTHKSA-N 461.367 2.762 0 1 JFAF CO[C@H](CC(=O)O)[C@@H](C)C(=O)[C@H](C)/C=C(\C)[C@H]1OC(=O)[C@H](O)[C@H](O)/C=C/[C@H](C)CCC[C@@H]1C 169654922 WCKOGWVWLFJJJX-ZCXGUVEESA-N 468.587 2.910 0 1 JFAF CSCC[C@H](N)[P@](=O)(O)C[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)O 253700141 UHZNWYUJVMGIPV-PWRODBHTSA-N 478.551 2.966 0 1 JFAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(N(C)C[C@@H]4CCOC4)c3F)C2)cc1 261086094 COWQVHRLWHNVNY-DJPFJPOOSA-N 457.550 2.943 0 1 JFAF C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1[C@@H](C)CC 299878006 IFDMXBKTOHZQNS-UCNVEGJOSA-N 491.032 2.932 0 1 JFAF CN(C)c1cccc2c(S(=O)(=O)NCc3nc4cc5c(cc4[nH]3)OCC(=O)N5)cccc12 586943173 VQHUCLAQMXJJFO-UHFFFAOYSA-N 451.508 2.592 0 1 JFAF Cc1ccnc2c1CCN[C@@]21CCC(=O)CN[C@H]1Cc1ccc(I)cc1 963083495 CMLYXUGEVSPYJS-PZJWPPBQSA-N 461.347 2.899 0 1 JFAF Cc1nc2c(OCc3c(F)cccc3F)cccn2c1C(=O)N[C@](C)(CO)c1nnn(CC2CC2)n1 1772639131 JKLBPFGGFLTPNF-XMMPIXPASA-N 497.506 2.534 0 1 JFAF CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2cccc(OC)c2F)n1 1857605377 AYZHKBPOPBLWRT-MRXNPFEDSA-N 460.506 2.744 0 1 JFAF CCOC(=O)C1=CC(=C2CCC(=O)CC2)c2c(OC)c3c(c(CO)c2O1)O[C@@H](C(C)(C)O)C3 2356363793 QDFMIXBBGISRBI-LJQANCHMSA-N 458.507 2.998 0 1 JFAF CCOc1ccc(N(CC(=O)NC2CCCC2)C(=O)Cn2nnc(-c3ccc(C)o3)n2)cc1 6600894 UABVXQOPWPEOQR-UHFFFAOYSA-N 452.515 2.732 0 3 JFAF COc1ccc(CCNS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)CC3)cc1OC 2493984 DUVNPMICXOGARY-UHFFFAOYSA-N 483.384 2.896 0 1 JFAF CCC(CC)CN1CCN(C(=O)NCCCOc2ccc3nc4[nH]c(=O)[nH]c4cc3c2)CC1 3789987 JWZFQYXAQWGIJA-UHFFFAOYSA-N 454.575 2.937 0 1 JFAF CCNC(=O)CN1C(=O)[C@](C)(c2cc(F)cc(F)c2)Oc2ccc(-c3c(N)nc(N)nc3CC)cc21 14966462 YSDAMWLCNDERLC-VWLOTQADSA-N 496.518 2.926 0 1 JFAF CCCCO[C@H]1C[C@@H](C(=O)NCCOc2ccccc2)N(C(=O)CN(C)C(=O)c2ccccc2)C1 82200047 CKDUOJJCFAUIPJ-ZEQRLZLVSA-N 481.593 2.740 0 1 JFAF CN(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O)C(=O)c1ccccc1 82213182 DOZXITAMJOLKFX-NDBXHCKUSA-N 499.652 2.745 0 1 JFAF CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(-c4cnn(C)c4)nn3c2)c1F 84757217 IWLZUBPFJHWBBW-UHFFFAOYSA-N 475.481 2.812 0 1 JFAF CCCNC(=O)N1C[C@@H](O)COC[C@@H]2O[C@H](CC(=O)N3CCC(Cc4ccccc4)CC3)CC[C@H]21 95886774 OEHXBVIJAZNHFS-RCTAOEEJSA-N 487.641 2.587 0 1 JFAF COC(=O)[C@]12CN(C)C[C@@](C(=O)OC)(C1=O)[C@@H](c1ccccc1F)N(C)[C@@H]2c1ccccc1F 101376344 GUFUGTWQGUXQLU-QIHUWEDASA-N 472.488 2.526 0 1 JFAF O=C1N(c2ccccc2)c2ncn(CN3CCOCC3)c(=O)c2[C@@H]2[C@@H](N3CCCC3)CCCCN12 103201349 KOIBRVPZKNNLEA-GMAHTHKFSA-N 478.597 2.796 0 1 JFAF COc1ccc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCCN2CCN(C)CC2)c(OC)c1OC 104186668 OAWPUFQJHWDEOU-LADGPHEKSA-N 496.608 2.558 0 1 JFAF CNC(=O)c1ncc(OC)c2c(C(=O)C(=O)N3CCc4c(cccc4-c4ccccn4)C3)c[nH]c12 116492820 OASFXPZYWHFCIK-UHFFFAOYSA-N 469.501 2.761 0 1 JFAF C[C@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N2CC(O)C2)cc2c(=O)cc(N3CCOCC3)oc12 116737794 IHQMYGLNSYOLCD-AWEZNQCLSA-N 485.487 2.898 0 1 JFAF O=C(NC[C@H](c1cnc(C(F)(F)F)nc1)N1CCC(F)(F)CC1)[C@@H]1COc2ncccc21 205623076 WKQXOBVXZVHDBY-HUUCEWRRSA-N 457.403 2.955 0 1 JFAF CS(=O)(=O)c1cccc(-c2ccc3ncc(-c4ccc(C(=O)N5CC[C@H](O)C5)cc4)n3n2)c1 299840124 UNQYETNZWCSFKD-IBGZPJMESA-N 462.531 2.674 0 1 JFAF COC(=O)CC[C@H](N)c1nc2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2[nH]1 587259704 LWJLHKYLTNRIDI-FQEVSTJZSA-N 464.570 2.516 0 1 JFAF O=C(O)c1ccc([C@@H]2N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)s1 963668827 SDPFVWBIGHHZIH-BBTUJRGHSA-N 466.515 2.568 0 1 JFAF O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CCO[C@H](CO)C2)c(-c2cncnc2)c1 1772575893 ANDSLVATAOPENN-SFHVURJKSA-N 475.427 2.887 0 1 JFAF Cc1ccc(F)cc1S(=O)(=O)N1CCN(c2ccc(C(=O)NCc3ccc(F)cc3)nn2)CC1 1857653419 JJPNRBPEWYTPAD-UHFFFAOYSA-N 487.532 2.504 0 1 JFAF O=C(N[C@@H]1CCN2C(=O)[C@@H]3C[C@H](OCc4ccc(F)cc4)CN3C(=O)[C@@H]12)c1ccc(F)c(Cl)c1 2356309290 UTTWCPARENQGBR-NASSWSRMSA-N 489.906 2.517 0 1 JFAF Cc1c(Cl)c(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@@H]3CC(C)(C)C[C@@H]3[C@H](O)[C@H](CO)[C@]12O 2356597354 DEMXZQWBLZZLIK-UWVFSGKASA-N 454.947 2.762 0 1 JFAF CC1(C)C[C@H](NC[C@@H]2CCCO2)c2cc(C(=O)N3CCN(c4ncccn4)CC3)ccc2O1 764896 NTSQPAULNNMIOE-FPOVZHCZSA-N 451.571 2.810 0 1 JFAF CCS(=O)(=O)N1CC(=O)N(c2ccc(Cl)cc2)[C@](C)(C(=O)NC2CCCCCC2)C1 8590598 HSYYELRGGKDLQZ-NRFANRHFSA-N 456.008 2.936 0 1 JFAF CC(C)C[C@H](NC(=O)[C@]1(CC2CCC2)Cc2ccccc2N1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O 13586363 BBTFCGJPBBRQHO-MHPIHPPYSA-N 493.551 2.908 0 1 JFAF COC(=O)[C@@]1(CCSC)N[C@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21 20150580 NKHFTZBGCLGXNM-LVBDUCALSA-N 458.511 2.646 0 1 JFAF CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)Nc2nc(C)cs2)CC1 20582288 MRXMLRNXSNABMC-UHFFFAOYSA-N 454.574 2.613 0 1 JFAF Cc1ccc(O)c(Cn2c(NC3CCN(C[C@@H](O)CN(C)C)CC3)nc3c(C)cccc32)n1 28710366 VEAIXSURJBHRBU-FQEVSTJZSA-N 452.603 2.601 0 1 JFAF NCCCC[C@H](O[P@](=O)(O)CCCCc1ccccc1)C(=O)N1CCS[C@H]1C(=O)O 29233674 UJKCPFZOBMSIJL-HKUYNNGSSA-N 458.517 2.695 0 1 JFAF CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccccc1 82235496 DRQZWDWXDADGHN-JWQCQUIFSA-N 492.620 2.699 0 1 JFAF CCCNC(=O)N(C)C[C@@H]1Oc2cc(-c3cccnc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C 95710378 FKKPSSVBFZUYQD-HMFYCAOWSA-N 490.626 2.569 0 1 JFAF CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]2N1Cc1ccc2c(c1)OCO2 95793511 YRVPWXLEVNSCPT-YTFNCPKPSA-N 491.588 2.834 0 1 JFAF CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)CC1CC1)O2 95846976 UCKREMIJSDYNRS-IXFSTUDKSA-N 460.619 2.707 0 1 JFAF O=S(=O)(N[C@H]1CC[C@H](CCn2cc(-c3ccccc3F)nn2)O[C@@H]1CO)c1ccc(F)cc1 95868930 HMFLSLRCUWZUPW-QGCDCVKKSA-N 478.521 2.500 0 1 JFAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2ccc(F)cc2)O1)N1CCc2ccccc2C1 95885939 KNZMNGHBCOUWJQ-FXSWLTOZSA-N 468.569 2.910 0 1 JFAF CC(C)(Oc1ccc(F)cc1Cl)C(=O)NC1[C@H]2CC3C[C@H]1CC(S(=O)(=O)CC(N)=O)(C3)C2 101102618 PEERJNNYPXHLDJ-IYUXKNHUSA-N 486.993 2.600 0 1 JFAF CC(=O)OCC1=C[C@@H]2C(=O)[C@]3(C=C(C)[C@H](OC(C)=O)[C@@]3(O)[C@@H]1OC(C)=O)[C@H](C)C[C@@H]1[C@H]2C1(C)C 101159496 IMTIXJBINQBHFH-JETAQZOISA-N 474.550 2.528 0 1 JFAF CNS(=O)(=O)Nc1cccc(Cc2c(C)c3cc(C)c(OC(=O)N(C)C)cc3oc2=O)c1 103251011 RCDMARDJTWRNQN-UHFFFAOYSA-N 459.524 2.937 0 1 JFAF CCc1nn(Cc2cccc(OC[C@@H](O)CO)n2)c2cccc(NC(=O)c3cnc4ccccn34)c12 117886305 CWLAWXOXPOZUCS-SFHVURJKSA-N 486.532 2.674 0 1 JFAF COc1c(COC(C)=O)c2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2 135840587 XFSPMRVFYDHJFN-IBGZPJMESA-N 471.506 2.935 0 1 JFAF CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)nc3c2C(=O)N(CC)CC(C)(C)O3)cc1 225297408 TVFVLRKHFUMZFQ-UHFFFAOYSA-N 468.558 2.755 0 1 JFAF CSc1ncccc1C(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)NC[C@H](C)O 299886568 XJXUDGPBVKEKSC-DSKINZAPSA-N 457.596 2.533 0 1 JFAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(Br)cc(F)c3[nH]2)[C@H](C)O)cc1 586935175 CMEHLUYHWQKURY-BJOHPYRUSA-N 458.309 2.874 0 1 JFAF COc1cc(-c2nc3c(O)nc(N)nc3[nH]2)ccc1OCC(=O)Nc1ccc(Br)cc1 586995236 HNZOEUJTIBNHKY-UHFFFAOYSA-N 485.298 3.096 0 1 JFAF O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CCO[C@H](CO)C2)c(-c2cc[nH]n2)c1 1772592225 CGBWPZREDCDGKW-INIZCTEOSA-N 463.416 2.820 0 1 JFAF CNCCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NC[C@@H](C)O)cc21 1857533842 DKZLSSDWWFVKNH-LJQANCHMSA-N 458.562 2.651 0 1 JFAF CC1(C)C[C@@H](NCc2ccccn2)[C@@]2(CCC(=O)NCCN3CCOCC3)CC[C@](C)(O)C[C@@H]12 2356816287 CZRSLNWTAOJIHJ-HSWFVFMJSA-N 472.674 2.736 0 1 JFAF Cn1c(C(=O)N2CCC[C@@H](C(=O)N3CCN(C(=O)c4ccco4)CC3)C2)cc2sccc21 6577455 AJVYLWLDHYCIML-MRXNPFEDSA-N 454.552 2.670 0 3 JFAF CN1C(=O)[C@]23C[C@H]4C(C)(C)[C@@]5(C[C@@]41CN2CC[C@@]3(C)O)C(=O)Nc1c5ccc2c1C=CC(C)(C)O2 13887053 MLMCOAUMNMJPGN-QTIVVYAYSA-N 477.605 2.917 0 1 JFAF CC(C)c1csc(CCc2ccn3c(=O)c(/C=C/C(=O)O)c(N4CCN(C)CC4)nc3c2)n1 27548045 ZCBRFGMWDNGNPX-FNORWQNLSA-N 467.595 2.909 0 1 JFAF Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@@H](C)CS(N)(=O)=O)[nH]c3ccc(Cl)cc23)c1 40979307 FKUXHXTYZGJMGB-ZDUSSCGKSA-N 483.999 2.678 0 1 JFAF CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1C(C)C 82236059 ZQRBCQGQNXOOSC-FYYLOGMGSA-N 472.630 2.811 0 1 JFAF Cn1cncc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 84740874 WMRIKRYIKCYRKF-UHFFFAOYSA-N 475.940 2.957 0 1 JFAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2cc(F)cc(F)c2)O1)Nc1nccs1 95599533 HLMLEGKKEQKEEG-AKHDSKFASA-N 453.511 2.559 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)Cc3ccccc3)ccc2OC[C@@H](C)NC[C@@H]1C 95692632 ITUDOLAPOXZKHG-YZZKKUAISA-N 475.611 2.722 0 1 JFAF CC(C)NC(=O)N(C)C[C@@H]1Oc2c(NC(=O)c3ccncc3)cccc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95832923 HSUARPSUGIMZCS-SPEDKVCISA-N 497.596 2.604 0 1 JFAF O=S(=O)(c1ccccc1)N1CCCCN2[C@H](C1)[C@@H](c1ccc(-c3cncnc3)cc1)[C@@H]2CO 95874096 PCFAVEZINIGRQN-DSNGMDLFSA-N 464.591 2.757 0 1 JFAF COC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4ccccc4OC)cc3C(=O)N2C)O1 95889278 QSNLQVHUKDLDQK-NBCNXNJRSA-N 468.506 2.891 0 1 JFAF CNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4cc(F)cc(F)c4)cc3C(=O)N2C)O1 95893084 RQAOUBOGQGVTCU-FBBABVLZSA-N 473.476 2.734 0 1 JFAF COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCC(CN)CC4)nc3n2)cc1CO 139046693 CIWKFNYWGFZBQC-KRWDZBQOSA-N 478.597 2.593 0 1 JFAF CCCOC[C@@]1(O)[C@H](OC(C)=O)[C@]2(CC)C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@@H]14)[C@@H]32 142936257 KGIPCLCVARWSQG-IRCHXDIHSA-N 470.610 2.895 0 1 JFAF CC(=O)N(C)[C@H]1CC[C@H](N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1 149223935 WVSVGMZRZODDDC-HDICACEKSA-N 478.519 2.650 0 1 JFAF COc1ccc(CNc2nc(N3C[C@@H]4C[C@H]4C3)ncc2C(=O)N[C@H]2CCCCNC2=O)cc1Cl 211316243 WZVAWCCERLVMTA-BXWFABGCSA-N 484.988 2.605 0 1 JFAF CS(=O)(=O)c1cccc(-c2ccc3ncc(-c4ccc(C(=O)N5CCNCC5)cc4)n3n2)c1 299818627 BLLOWZWXOPAPLL-UHFFFAOYSA-N 461.547 2.512 0 1 JFAF COc1cc2nc([C@@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c2cc1OC 586938157 VHLHDZWQGWIAPQ-CQSZACIVSA-N 487.987 2.688 0 1 JFAF CC[C@@H](c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1)n1cc(I)c(C)n1 587185428 UDKBTCKSZJNURK-HNNXBMFYSA-N 473.340 2.922 0 1 JFAF COC(=O)[C@]1(Cc2c(C)[nH]c3ccc(S(C)(=O)=O)cc23)CN(C(=O)OC(C)(C)C)CCC1=O 587650976 JYLYWPJZPUCCSE-HSZRJFAPSA-N 478.567 2.792 0 1 JFAF Cc1c(Cl)c([C@@H]2c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)nn1C 963705343 RWQUGDDXOKPMEJ-IPJJNNNSSA-N 468.941 2.585 0 1 JFAF O=C(CCN1CCCC12CNC2)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2 1857603269 CJTVLUQCCVPVOB-UHFFFAOYSA-N 454.625 2.832 0 1 JFAF COC(=O)[C@@H](CO)NCc1cc(C(=O)Nc2cccc(-c3ccccc3)c2C)c2nncn2c1 1857604945 RSYHGGFAKDTYDF-JOCHJYFZSA-N 459.506 2.581 0 1 JFAF CC=C(NC(=O)c1cccc(NC=O)c1O)C(=O)O[C@H](C)[C@H](OC(=O)[C@H](C)CC)[C@H](CC)C(=O)O 2356496435 JLINBAUQGJKNRS-ZOZBEKFXSA-N 492.525 2.595 0 1 JFAF COc1ccccc1N1CCN(C[C@@H]2CN3CC[C@H]2C[C@@H]3CNS(=O)(=O)c2ccccc2)CC1 2356684689 USLQYUQQNSPJRE-YTFSRNRJSA-N 484.666 2.506 0 1 JFAF O=C(COc1ccccc1)N[C@@H]1CO[C@H]2[C@H]1OC[C@H]2OC(=O)Nc1cccc(C(F)(F)F)c1 2356812029 BHQWZCIPRDGBFM-IZBJGVDFSA-N 466.412 2.984 0 1 JFAF COc1ccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3NC(=S)Nc2ccc(N(C)C)cc2)cc1 2356860186 UCOHENOSNKQIIL-XRXFAXGQSA-N 472.567 2.831 0 1 JFAF C[C@@]12C(=O)N(CC3CC3)CC(=O)N1[C@H](/C=C/c1ccccc1)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12 15941178 JMOZWPIBKUYXAP-GEUIDRFISA-N 469.541 2.727 0 3 JFAF CCCCN1CC(=O)N2[C@@H]3c4cc(Br)ccc4OC[C@@H]3[C@H](C(=O)OCC)[C@]2(C)C1=O 61931368 QROJOVPXRBNNRL-CIVUBGFFSA-N 479.371 2.921 0 3 JFAF N=C(N)c1ccc(CC(=O)NCCC[C@@H](CC(=O)O)NC(=O)CC23CC4CC(CC(C4)C2)C3)cc1 3796664 NAHSXOFCCYXMHP-RRNJLGJUSA-N 482.625 2.976 0 1 JFAF CN(c1cc(/C=C\C2CC2)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)c1)S(C)(=O)=O 14960416 ZHPLYLNRGJDZPC-LKPWTTCZSA-N 497.661 2.960 0 1 JFAF CC(=O)OC[C@]12[C@H](O)[C@H](OC(C)=O)[C@H](C)[C@](C)(CCc3ccoc3)[C@@H]1CC[C@@H](OC(C)=O)[C@@]21CO1 14968787 NOMYFNJOZOVNHF-XYVXOHNCSA-N 492.565 2.821 0 1 JFAF biogenic Nc1cc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(N)C4)c(Br)c32)c(F)cc1F 29554245 BQFXEKAUTNWUHO-UHFFFAOYSA-N 483.244 2.598 0 1 JFAF CS(=O)(=O)Nc1ccc(OC[C@H](O)CN(CCO)CCc2ccc(Cl)c(Cl)c2)cc1 34395618 CYNFCGYKMNBNLR-QGZVFWFLSA-N 477.410 2.642 0 1 JFAF COc1ccc2nccc(NC(=O)C3(O)CCC(NCc4ncc5c(c4Cl)OCCO5)CC3)c2n1 45167381 OGRTUUWQGAHUJI-UHFFFAOYSA-N 499.955 2.860 0 1 JFAF CCCC[C@H](C(=O)COc1c(F)c(F)cc(F)c1F)n1cc(C2(N)CCN(C(N)=O)CC2)nn1 70463250 OPIFLNCWUVETHV-CQSZACIVSA-N 486.470 2.542 0 1 JFAF CC[C@H](C)[C@H](NC(=O)c1ccc(NC(=O)[C@@H](N)Cc2ccccc2)c(OCc2c[nH]cn2)c1)C(=O)O 72120074 JKLBZPOWIWXALR-GRWTVWFQSA-N 493.564 2.726 0 1 JFAF Cc1cn2c(-c3cnn(C)c3)cnc2c(Nc2ccc(C(=O)N3CCNCC3)c(Cl)c2)n1 72125822 NOZCRGDSMHYESX-UHFFFAOYSA-N 450.934 2.881 0 1 JFAF CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccc(OC)cc1)C(=O)CO 82061061 HTXXJEOVMRFPFN-FCHUYYIVSA-N 456.539 2.769 0 1 JFAF CCC(=O)N(C)C[C@H]1Oc2cc(C3=CCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C 95710030 NEJRRDNCCIILSE-CBGDNZLLSA-N 450.601 2.891 0 1 JFAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCC(F)(F)F)O[C@@H]1CO2 95891522 RIBMTKARUZDQKE-QGPMSJSTSA-N 471.476 2.874 0 1 JFAF CC(C)CCC[C@H](C)[C@H]1CC[C@@H]([C@H]2C[C@@H](O)[C@@H]3C[C@H](O)[C@@H](O)C[C@]3(CO)C2=O)[C@]1(C)CCO 96909435 UWPWCNUBZQKCGV-IHBXASOOSA-N 468.675 2.924 0 1 JFAF O=C1[C@@H](NS(=O)(=O)c2cc3ccnc(Cl)c3s2)CCN1Cc1cc2[nH]cccc-2n1 102156184 CATORCLSFWZHHE-AWEZNQCLSA-N 461.956 2.857 0 1 JFAF COc1cc(NC2=C(Cl)C(=O)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc(OC)c1 102251148 WADDTVLOFOVEMJ-UHFFFAOYSA-N 468.897 2.937 0 1 JFAF OC[C@H](O)[C@@H](O)[C@H](O)c1nn(-c2ccc(Cl)cc2)c2nc3cc(Cl)c(Cl)cc3nc12 105488988 AVORHLCCZHJPOW-BMGDILEWSA-N 469.712 2.676 0 1 JFAF Cc1ccc(S(=O)(=O)N[C@H](CCn2cccc2C#N)C(=O)N2CCC(C)CC2)c(C)c1N 115174420 HYZFJWMTMNERTK-HXUWFJFHSA-N 457.600 2.555 0 1 JFAF CNc1nc(S(=O)(=O)c2ccc(=N)[nH]c2)ccc1-c1ccc([C@@](C)(O)C(F)(F)F)cn1 473136660 UENQSWPRHPUNQA-GOSISDBHSA-N 453.446 2.595 0 1 JFAF CC(C)(C)OC(=O)Nc1nc(Cc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cs1 587020427 SAUCJDAHGDBZBS-UHFFFAOYSA-N 479.584 2.978 0 1 JFAF COc1cc2c3c(c1)O[C@]1(CC4(CCN(C(C)=O)CC4)Oc4cc(OCC(=O)O)ccc41)[C@@H](C2)C3=O 587441689 GVBKPNYPEKOSPU-DCFHFQCYSA-N 493.512 2.965 0 1 JFAF Cc1c(NS(=O)(=O)c2ccc3[nH]c(/C=C/C=C\C(=O)O)nc3c2)c(=O)n(-c2ccccc2)n1C 587969141 RCTRBGSMGKHPFK-QZTBCQRESA-N 479.518 2.816 0 1 JFAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2cnc(C(F)(F)F)nc2)C[C@@H]1c1ccccc1F 1772618132 IDVUHQMLIMEYLW-GOSISDBHSA-N 486.491 2.849 0 1 JFAF CCOC(=O)[C@@H](C(=O)c1ccc(OC)cc1)[C@H](NC(C)=O)c1cc(OC)c(OC)c(OC)c1 1857557063 SGGAPIOZTFVTHM-NHCUHLMSSA-N 459.495 2.960 0 1 JFAF COC1=C(CO)C(=O)OC1=C1OC2=CCCN3[C@H]([C@H](O)CCCC(C)C)CCC[C@@H]3[C@H]2[C@H]1CO 2356497371 LRXHFDHIHFRULZ-NEHCWNBQSA-N 477.598 2.600 0 1 JFAF CN(C)c1ccc(NC(=O)CSCc2nc3n(Cc4ccc(F)cc4)[nH]nc-3c(=O)n2)cc1 103947895 LVUVBJKMQFEPFI-UHFFFAOYSA-N 467.530 2.592 0 3 JFAF COc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)c(OC)c1OC 4053221 PXBWWPCBUASLLY-QFUCXCTJSA-N 467.522 2.589 0 1 JFAF COCCCNNS(=O)(=O)c1ccc(-c2cc(-c3ccccc3)cc(C(N)=O)c2N)cc1 28703891 JLXHKQDBDWGYJH-UHFFFAOYSA-N 454.552 2.521 0 1 JFAF CCN1C(=O)c2c(nc(C(N)=O)n2Cc2ccc(OC)c(Cl)c2)N2C[C@@H](Cc3ccccc3)N=C12 28757749 OKICNLLOJKCBHM-QGZVFWFLSA-N 492.967 2.955 0 1 JFAF C/C=C(\C)C(=O)OC[C@@]12[C@@H](O)C[C@@H](C)[C@](C)(CCC3=CC(=O)OC3)[C@H]1CCC[C@]2(O)CO 33955490 MIOANCGOVTTWSH-DONKYKGPSA-N 450.572 2.676 0 1 JFAF biogenic,in-vitro Cc1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC2CC2)S(=O)(=O)c2ccco2)n1 34786957 RDPICRVWPQBCDD-XZOQPEGZSA-N 483.590 2.786 0 1 JFAF CS(=O)(=O)Nc1cc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)cc(C(N)=O)c1 40973925 GPZXMXXTXHYWJM-UHFFFAOYSA-N 476.902 2.816 0 1 JFAF Cc1sc2ncn(CC(=O)N3C[C@@H](C)C[C@@H](C)C3)c(=O)c2c1S(=O)(=O)N1C[C@@H](C)C[C@@H](C)C1 82157563 ZSOBEFWVUWKDAM-WNKDZCFJSA-N 494.683 2.938 0 1 JFAF CNC(=S)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCOC)cc21 82174158 OIQRXXIBTFDMPB-HXUWFJFHSA-N 490.670 2.874 0 1 JFAF CC(=O)N1CCC2(CC1)C[C@@H](NC[C@H]1CCCO1)c1cc(C(=O)NCCCN3CCCC3)ccc1O2 82182265 FYJQCECHHRHGGB-ILBGXUMGSA-N 498.668 2.876 0 1 JFAF CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)c1cnccn1)C[C@@H](C)[C@@H](OC)CN(C)C2=O 95680459 SCMCBJOIDZZXFN-STSQHVNTSA-N 497.596 2.862 0 1 JFAF CCCN1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@@H]1C 95693493 ZGJMWZDWXNCIBA-IEGUWTFLSA-N 469.586 2.945 0 1 JFAF CC(=O)N(C)C[C@@H]1Oc2cc(-c3ccccc3C)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C 95710658 SBRSTLXPAMECHB-IXFSTUDKSA-N 460.596 2.909 0 1 JFAF O=C(C[C@H]1C[C@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@H]2[C@H](CO)O1)NCC1CC1 95901014 GLTVTIDBZPANQC-LBEPQCADSA-N 480.517 2.578 0 1 JFAF NCCC[C@H]1c2c(C(=O)N3CCOCC3)nn(-c3ccccc3)c2-c2ccccc2S1(=O)=O 112940826 MEMYFYGQMMKZMT-FQEVSTJZSA-N 466.563 2.579 0 1 JFAF Cc1c(C(=O)O)sc2ncnc(Nc3cccnc3O[C@@H](C)CCNS(C)(=O)=O)c12 118819480 VRZCKCXXZJXXEE-JTQLQIEISA-N 451.530 2.543 0 1 JFAF CC(C)(C)OC(=O)n1ccc2c(NC(=O)Cc3nc(=O)cc(N4CCOCC4)[nH]3)cccc21 205267721 VVGQKSVKUYKCNF-UHFFFAOYSA-N 453.499 2.526 0 1 JFAF CC(C)=C1[C@H]2C=C[C@H]1[C@H]1C(=O)N(CCCCN3CCN(c4cncc(Cl)n4)CC3)C(=O)[C@@H]21 253688207 NKIPFKDLBWSFQM-ZYOFANERSA-N 455.990 2.786 0 1 JFAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1ccc(Cl)c(S(N)(=O)=O)c1 587869126 CCOOEPGKCWPITR-UHFFFAOYSA-N 460.821 2.962 0 1 JFAF CN1CCc2c(Br)cccc2[C@@H]1c1c(N2CCC(C(N)=O)CC2)nc2ccccn2c1=O 963290165 UYDZLZFNQGTARV-OAQYLSRUSA-N 496.409 2.736 0 1 JFAF Cc1nc2cc(C)c3c(N)c(C(=O)NC4CN(c5ncc(C(F)(F)F)cn5)C4)sc3n2n1 1857588070 MWEOEIIPYCNVIG-UHFFFAOYSA-N 462.461 2.570 0 1 JFAF CCS(=O)(=O)N1CCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3n2)CC1 1857597773 VQNFTWYXNXWCRC-UHFFFAOYSA-N 465.963 2.539 0 1 JFAF Cc1sc([C@@H]2CCCN2C(=O)CN(C)S(C)(=O)=O)cc1C(=O)Nc1ncc(Cl)s1 1857772594 KWPYSSOFQRHABS-LBPRGKRZSA-N 477.033 2.974 0 1 JFAF COc1ccc(-c2ccnc(N[C@@H]3CO[C@@H]4[C@H](NC(=O)Cc5cccs5)CO[C@H]34)n2)cc1 2356830317 JGPVMEASQNUKJE-UGESXGAOSA-N 452.536 2.519 0 1 JFAF COc1ccc(-c2cc(C[C@H]3CNCC[C@@H]3CC(=O)N3CCN(C4=CC=C[CH]N4)CC3)no2)cc1 2356834943 UGFLSLKHNATSCU-YADHBBJMSA-N 476.601 2.815 0 1 JFAF O=C(CN(C(=O)Cn1nnc(-c2ccc3c(c2)OC(F)(F)O3)n1)C1CCCCC1)NC1CCCC1 95755244 CGVLTQNGNOZLST-UHFFFAOYSA-N 490.511 2.882 0 3 JFAF CCOc1cccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCN2CCOCC2)c1 769448 HOHUIIUWMTXKOK-ZCYQVOJMSA-N 466.582 2.692 0 1 JFAF COc1ccc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)c(OC)c1OC 4053219 PXBWWPCBUASLLY-YFVAEKQCSA-N 467.522 2.589 0 1 JFAF COc1cc(Cl)c(C(=O)N2C[C@@H](OCc3ccccc3)C[C@@H]2C(=O)N[C@H](C)CO)cc1OC 4417439 VAEWSLUXWSUAPI-OXFYSEKESA-N 476.957 2.654 0 1 JFAF COc1cc([C@H]2OC(=O)[C@H]3[C@H](c4ccc(OC(C)=O)c(OC)c4)OC(=O)[C@@H]23)ccc1OC(C)=O 13133270 TZUOQQNNRRRFIM-YSFYHYPLSA-N 470.430 2.683 0 1 JFAF O=C(c1cc2c(ccc[n+]2[O-])s1)N1CCN(S(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)CC1 16051913 DHDQMXPAANQKDC-UHFFFAOYSA-N 476.967 2.816 0 1 JFAF in-vivo Nc1ccc(C(=O)N2CCc3cc(S(=O)(=O)N4C[C@H](c5cccs5)NC4=O)ccc32)cc1 28456939 YXNNLTNWJBFEOJ-GOSISDBHSA-N 468.560 2.988 0 1 JFAF COc1c(N2CCN(C(=O)c3ccco3)CC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 29123459 CSXKUJLUAAZZHX-UHFFFAOYSA-N 455.442 2.738 0 1 JFAF CC1(C)C=Cc2c(ccc3c2N(O)C(=O)[C@]32C[C@]34NC(=O)[C@@]5(CCCN5C3=O)C[C@@H]4C2(C)C)O1 31169880 KGCIBVDLLPYXFL-UVZSNKINSA-N 463.534 2.524 0 1 JFAF C=CCN(C)C(=O)C[C@@H]1c2nc(NC(=O)CSC)sc2C[C@H]2[C@]1(C)CC[C@@H](O)[C@@]2(C)CO 43554440 SINYHEGJOHLVCX-GXZHCJCFSA-N 481.684 2.895 0 1 JFAF biogenic O=C(NC[C@H](O)c1ccccc1)c1ccc(N2CCC3(CC2)C[C@H](O)c2cc(F)ccc2O3)nn1 45365897 YAVXHXQBLJBHMD-VXKWHMMOSA-N 478.524 2.934 0 1 JFAF COc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)NCCN(C)C)c(C)c1C 71317463 FEOPGIYQCTWVPH-FQEVSTJZSA-N 482.046 2.841 0 1 JFAF CCOc1ccccc1N1CCN(C[C@@H](O)CN2C(=O)N/C(=C\c3ccc(Cl)cc3)C2=O)CC1 84690057 GDDHZHYLFWYHMW-YLCCHKQJSA-N 484.984 2.815 0 1 JFAF COCC(=O)N(C)C[C@@H]1Oc2cc(C3=CCCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C 95701168 UQPZXZQDDGCQEE-SVMVAKDDSA-N 480.627 2.517 0 1 JFAF CCS(=O)(=O)Nc1ccc(OCc2cc(C)nn2C)c(-c2cn(C)c(=O)c3[nH]ccc23)c1 146692615 KFHLXFKVLGELKK-UHFFFAOYSA-N 455.540 2.916 0 1 JFAF COc1cc(Cl)c(C(=O)N2C[C@H](OCc3ccccc3)C[C@@H]2C(=O)NC[C@@H](C)O)cc1OC 299875364 CUYPJNPXZZNEMG-WRWLIDTKSA-N 476.957 2.654 0 1 JFAF CCCc1c(O)ccc2c1O[C@](C[C@H]1NCCC[C@@H]1O)(Cn1cnc3ccccc3c1=O)CC2=O 587488194 YQKYGOXBJDKYCY-ZYVVXELTSA-N 477.561 2.962 0 1 JFAF CCOC(=O)[C@H](OC(=O)c1cnn(C)c1)[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587768090 ZTIQIULRWHAUHW-PJFOTGOESA-N 468.323 2.860 0 1 JFAF CC(=O)NCCCCCC(=O)NC[C@@]1(O)C[C@H](c2ccccc2)C[C@@H](O)C[C@H](C)CC[C@H]1O 618018157 UCKCZWPPNVOXDH-MNDUUMEHSA-N 462.631 2.636 0 1 JFAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ncc(C(F)(F)F)cn2)C[C@@H]1c1cccc(F)c1 1772571269 MZCMJTPIGBNWLZ-GOSISDBHSA-N 486.491 2.849 0 1 JFAF CN1CCN(CCOc2ccc3c(=O)nc(N4CCOCC4)oc3c2-c2ccc(Cl)cc2)CC1 1772628440 JIKOOQCIRAUDGF-UHFFFAOYSA-N 484.984 2.971 0 1 JFAF CC1=C[C@H](CNC(=O)CCC(=O)O)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(c2ccccn2)CC1 2356313035 RESYDVSSSFVORN-BDTNDASRSA-N 470.614 2.956 0 1 JFAF CC=C(C)C(=O)OC[C@]1(O)C[C@@]23CC[C@H]4[C@](C)(CCC[C@@]4(C)C(=O)O)[C@@]2(O)C[C@H](O)[C@H]1C3 2356521068 IGZHPMRMPWASLT-JJWLEXQCSA-N 450.572 2.810 0 1 JFAF NN1C(=O)C[C@]2(C1=O)C(=O)N(Cc1nc3cc(C(F)(F)F)ccc3s1)C(=O)c1ccc(F)cc12 13601150 KXNOUBJDIKLZMM-HXUWFJFHSA-N 492.410 2.507 0 1 JFAF COc1nc(Br)cnc1NS(=O)(=O)c1cccc(C(N)=O)c1-c1ccccc1 29206117 JGSZTZRKVIBCSK-UHFFFAOYSA-N 463.313 2.814 0 1 JFAF OC[C@H]1O[C@@H](c2cc(Cc3ncc(-c4ccccc4)s3)c(Cl)cc2F)[C@H](O)[C@@H](O)[C@@H]1O 71296173 WEXZUVCTIZVCLQ-OSKXVONFSA-N 465.930 2.708 0 1 JFAF COc1cc2nc(NCCCNC(=O)c3cnccn3)nc(NCCCOC(C)C)c2cc1OC 82118729 ZQVYXRPGUSROPJ-UHFFFAOYSA-N 483.573 2.896 0 1 JFAF C[C@H](C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1C)CC(C)(C)C 82235323 NWSBZKDPWSPWBD-KNKQGSTJSA-N 472.630 2.749 0 1 JFAF CN(C(=O)Cc1ccc(-n2cnnn2)cc1)[C@@H]1CCN(Cc2ccc(C(F)(F)F)cn2)C[C@@H]1F 84615434 BOSVYVGSGZEAPB-VQTJNVASSA-N 477.466 2.690 0 1 JFAF Cn1cnc(S(=O)(=O)NCc2ccc3c(c2)[C@@H](Cc2ccccc2)[C@@H](N2CCOCC2)CC3)c1 88261038 DTRCNBPRAZZCLL-RPBOFIJWSA-N 480.634 2.872 0 1 JFAF Cc1nc2ccc(C(=O)NCCN3CCOCC3)cc2n2c(-c3ccccc3Cl)nnc12 95595252 IFWAHVQKYGJWGP-UHFFFAOYSA-N 450.930 2.968 0 1 JFAF COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccccn1)C[C@@H](C)[C@@H](OC)CN(C)C2=O 95680843 AEHDRULHYLOHNK-IECBHUPTSA-N 484.597 2.673 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(C(=O)c2cccnc2)C[C@H]1C 95689503 GCQIYZLQWHNMPN-SAHWJRBASA-N 468.554 2.686 0 1 JFAF CCCNC(=O)N(C)C[C@H]1Oc2cc(-c3ccncc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C 95709174 LNJQWCKPGLHYSE-JBYIUTFZSA-N 490.626 2.569 0 1 JFAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2O[C@H]1CN(C)C 95856104 DAASAZQYGRCLHA-QYWGDWMGSA-N 496.029 2.923 0 1 JFAF O=C(C[C@H]1C=C[C@@H](NC(=O)Nc2ccc3c(c2)OCO3)[C@@H](CO)O1)NCc1ccc(Cl)cc1 95868178 BPRQWUDNJJKTKY-DBXWQHBBSA-N 473.913 2.581 0 1 JFAF Cc1ccccc1S(=O)(=O)NCC[C@H]1CC[C@H](NC(=O)Nc2cccc(F)c2)[C@H](CO)O1 95906729 LVRMBNMFBBUJLE-AABGKKOBSA-N 465.547 2.533 0 1 JFAF O=C(C[C@@H]1CC[C@@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](CO)O1)NCc1ccccn1 95907429 FVTUPQNTNQHFPA-OTWHNJEPSA-N 466.460 2.837 0 1 JFAF CC(C)[C@@H](CS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(OCC2CC2)c1 96172674 BRLHWVILNMZBDV-OAQYLSRUSA-N 464.584 2.544 0 1 JFAF COc1ccc(S(=O)(=O)N2CCCN(Cc3nc4c5c(cccc5n3)C(=O)N=N4)CC2)cc1 169710184 DIUIOOJYAXJUBP-UHFFFAOYSA-N 466.523 2.773 0 1 JFAF O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(=O)[nH]c56)(CC3)OC4)nc2N1 206095686 MBHXCYHYWQPDMS-UHFFFAOYSA-N 479.512 2.592 0 1 JFAF Cc1ccnc2[nH]c(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)nc12 587139641 NCTPSRRGKFUYLN-UHFFFAOYSA-N 455.309 2.856 0 1 JFAF Cc1c(NS(=O)(=O)c2ccc3nc(C[C@H](C)N(C)C)[nH]c3c2)c(=O)n(-c2ccccc2)n1C 587191546 MHBTZXZXNJCSQP-HNNXBMFYSA-N 468.583 2.654 0 1 JFAF CC1(C)O[C@H]2[C@@H](O1)[C@@H]([C@@H]1N[C@H](C(=O)O)Cc3c1cc(F)cc3C(F)(F)F)O[C@@H]1OC(C)(C)O[C@H]21 962705046 JEIYXIZYGIMDDV-SAYFHERFSA-N 491.434 2.881 0 1 JFAF CCOC(=O)[C@@H]1CC[C@@H](C)C[C@@]12c1cc(O)ccc1C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc1ccccc1 963689075 XJDIERKZAYPASJ-KRDRCHMESA-N 494.588 2.995 0 1 JFAF O=C(NC[C@@](O)(Cn1cncn1)c1ccc(F)cc1F)c1cc2ccc(Cl)cc2nc1O 1857562427 IMYFQEKBSJCZJQ-OAQYLSRUSA-N 459.840 2.781 0 1 JFAF Cc1cn(Cc2cn([C@H]3C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)C3=O)nn2)c(=O)nc1O 1857601121 QWIKPIOKSMPSTQ-VNLMXODDSA-N 493.608 2.941 0 1 JFAF COc1cc2nc(/C=C/c3ccncc3)nc(N3CCC(CCNS(N)(=O)=O)CC3)c2cc1OC 1857637226 WAWAEMFTNMBFGM-ONEGZZNKSA-N 498.609 2.612 0 1 JFAF C[C@@H]([C@@H]1CC[C@@]2(O)[C@@H]3CC(=O)[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)[C@H](O)CCC(C)(C)O 2356580186 MSFNGOWODGGQNW-FHKGXCKMSA-N 466.659 2.819 0 1 JFAF COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)c(OC)c1 4080958 VUQVHVCBSWJCEN-MQVPCNEGSA-N 480.565 2.599 0 1 JFAF CCCCCCSC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O 5833509 QWAPZLBVSLSCGX-CLAROIROSA-N 492.587 2.590 0 1 JFAF COc1cc2c(cc1OC)C1=NO[C@H](CN3CCN(CCC(=O)c4ccccc4)CC3)[C@@H]1CO2 26644315 AWPNMWRTPSQMFC-NBGIEHNGSA-N 465.550 2.706 0 1 JFAF Cc1cc(C)n(-c2cc(NC(=O)Cc3ccc(S(C)(=O)=O)cc3)nc(-c3ccccn3)n2)n1 29127851 ZKEREZNJKGRMFY-UHFFFAOYSA-N 462.535 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2.822 0 1 JFAF Cc1ccc(Cn2[nH]nc3c(=O)nc(C4CCN(S(=O)(=O)c5ccc(C)cc5)CC4)nc2-3)cc1 100526063 UYOPZXBCHPNFGO-UHFFFAOYSA-N 478.578 2.700 0 3 JFAF CCOc1ccccc1C1=NO[C@H](c2ccccc2OC)[C@H]1C(=O)N[C@@H]1CCCCNC1=O 771907 ATNQKEKCNPTFNB-RZFNWQHOSA-N 451.523 2.971 0 1 JFAF O=C(Nc1cccc(C(F)(F)F)c1)O[C@@H]1CO[C@@H]2[C@@H](NS(=O)(=O)Cc3ccccc3)CO[C@H]12 4235375 XUTBDRAMEBIAOF-WJFTUGDTSA-N 486.468 2.908 0 1 JFAF biogenic COc1cc([C@H](c2cc(OC)c3c(c2)OCO3)[C@H]2COC(=O)[C@H]2COC(C)=O)cc(OC)c1O 13461608 KERKFCAENSLKLT-CKJXQJPGSA-N 474.462 2.631 0 1 JFAF biogenic COc1cc(NC(=O)C2CCN(C(=O)c3cnn(-c4ccccc4)c3-n3cccc3)CC2)ncn1 20416053 MUBJVWSTKBJKED-UHFFFAOYSA-N 471.521 2.953 0 1 JFAF Nc1nc(NC[C@@H]2CC[C@@H]3CN(Cc4ccc(F)cc4F)CCN3C2)nc2nc(-c3ccco3)nn12 22932260 ZAHYPELYQYAPRU-MAUKXSAKSA-N 495.538 2.648 0 1 JFAF COc1ccccc1CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 82211303 GTPYXGHEULQFKF-TZRRMPRUSA-N 485.625 2.541 0 1 JFAF O=C1O[C@@H](CNS(=O)(=O)c2ccc(F)c(Cl)c2)CN1c1ccc(N2CCOCC2)c(F)c1 95587823 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CCNC(=O)c1nnn(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCNCC2)cc1 169311428 QRBBIONEOYUOBA-UHFFFAOYSA-N 464.570 2.624 0 1 JFAF Cc1ccc([C@@H](CC(=O)O)NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)cc1 169357092 ZCRBSTDFBGWFIU-XGHQBKJUSA-N 460.552 2.739 0 1 JFAF COc1ccc(-c2nc(C(N)=O)c3[nH]c4cc(C(=O)N5CC[C@@H](N(C)C)C5)ccc4c3n2)cc1F 221258828 VWGPWBXLTITSKM-OAHLLOKOSA-N 476.512 2.801 0 1 JFAF CC(C)(C)[C@@H]1COC(=O)[C@H](Cc2ccc(F)cc2)CCC=CC[C@@H](CC(=O)NCCO)C(=O)N1 254096119 KYSBGEYKILVLBE-ONTIZHBOSA-N 476.589 2.913 0 1 JFAF CN1CCN(c2ccc3nc(CNS(=O)(=O)c4ccc(Br)s4)[nH]c3c2)CC1 586942308 JMHXFEUEDAHIJL-UHFFFAOYSA-N 470.418 2.617 0 1 JFAF Cc1cncn1-c1cc(C(=O)Nc2ccc3c(C(=O)N[C@@H](C)C(N)=O)n[nH]c3c2)cc(C(F)(F)F)c1 653805795 PQOREDMBHMVDFG-LBPRGKRZSA-N 499.453 2.932 0 1 JFAF COC(=O)C[C@H]1C(=O)N(CCc2c[nH]c3ccccc23)C=C[C@@]12N[C@H](C(=O)O)Cc1cccc(F)c12 962899979 PBMUILGIZKHIRN-FBIATWESSA-N 491.519 2.879 0 1 JFAF COc1cc2c(cc1OC)[C@](C)(c1ccc3[nH]c(=O)c(=O)[nH]c3c1)N(C(=O)c1ccccc1N)CC2 963139695 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CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccccc2C)n1)C(=O)OCCc1ccccn1 82071251 OVAJROFFGXQHAD-NRFANRHFSA-N 482.562 2.756 0 1 JFAF CCCS(=O)(=O)Nc1ccc(F)c(-c2cc3cnc(Nc4cnn(C)c4)nc3n(C)c2=O)c1F 84602211 UTJYRNWRYPCMJC-UHFFFAOYSA-N 489.508 2.903 0 1 JFAF O=C(CCC(=O)OCc1cn(CCc2ccccc2)nn1)OCc1cn(CCc2ccccc2)nn1 84652066 PYQFMWFKJIZIDQ-UHFFFAOYSA-N 488.548 2.922 0 1 JFAF C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c1ccc(C)cc1)O2 95727682 GDSPRGLSTNHLRG-JYOGBPCXSA-N 487.622 2.964 0 1 JFAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@@H]1CN(C)CC1CC1 95859290 BMWRPMHXUFNAQO-IUKKYPGJSA-N 466.582 2.896 0 1 JFAF CCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2cc(Cl)cc(Cl)c2)O1 95885328 FRJBJJIOXYNFGS-MKXGPGLRSA-N 459.370 2.659 0 1 JFAF O=c1ccn(COCCCS(=O)(=O)C[C@H](c2ccccc2)c2cccc(OCC3CC3)c2)c(=O)[nH]1 96172646 MXTYUINRLDYADW-XMMPIXPASA-N 498.601 2.937 0 1 JFAF COC(=O)[C@@H](C)NC(=O)c1c(O)c2c(c3c1O[C@@]1(C)OC[C@H](C)[C@H]1C3)O[C@@]1(C)OC[C@H](C)[C@H]1C2 96901216 GZKNIFRBVQKGHH-SGXQPHCISA-N 475.538 2.551 0 1 JFAF CC[S@](=O)[C@@H](c1nc(OC)cc(OC)n1)c1ccccc1NS(=O)(=O)C(F)(F)F 103182435 MGWSGKLCMXUVHK-GMYLUUGSSA-N 453.464 2.613 0 1 JFAF O=C(CO)N1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)CC1 117690762 QTIATWIDFQZKPJ-UHFFFAOYSA-N 472.553 2.874 0 1 JFAF O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@H]([C@@H]3CCC(=O)N3)CC2)C1 149155005 LXIXJKBRLYHJHS-YJLNNSPDSA-N 490.530 2.698 0 1 JFAF COc1cccc(CNC(=O)c2nc3scc(CNC(=O)c4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1 149626846 XCGPWAJNKVUUIC-UHFFFAOYSA-N 492.513 2.551 0 1 JFAF C[C@H](C(=O)O)N1C(=O)[C@H]2[C@@H]3C[C@@H]([C@H]2C1=O)[C@H]1Sc2nc(O)sc2[C@H](c2ccccc2)[C@H]31 169306661 UEOITCYHVGYOKV-XROHXPFNSA-N 456.545 2.795 0 1 JFAF COc1cccc(C(=O)N[C@H]2CC[C@@]3(O)[C@@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@@H]2O6)c1 169692980 MCVSUAXKBBAXPV-BPCQTHAJSA-N 476.573 2.764 0 1 JFAF COc1ccc2oc(C(=O)NCC[C@H](O)CN3CCN(c4ccccc4OC)CC3)cc2c1 169702873 QUNLMOZINVAHIJ-IBGZPJMESA-N 453.539 2.753 0 1 JFAF Cc1cc(-n2nccn2)c(C(=O)N2CCOC[C@H]2Cc2cccc(-n3nccn3)c2)cc1Cl 205631025 UMVDIYYEKWWNEU-LJQANCHMSA-N 463.929 2.894 0 1 JFAF C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CS(=O)(=O)C2(CCOCC2)C(N)=N1 217751702 OVIVINBQPWFCIG-FQEVSTJZSA-N 480.949 2.676 0 1 JFAF CC1(C)O[C@H]2CC(=O)O[C@]2(C)[C@H]1CC(=O)C[C@@H]1C(=O)CC[C@]23C[C@]12[C@H](O)O[C@H]3c1ccoc1 238732335 SZLKXWOEIDYRFG-HGHCASDCSA-N 458.507 2.873 0 1 JFAF Cc1nocc1C(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N4CCOCC4)n3)C2)cc1 261088257 CYSYMSZGRXELKD-LAUBAEHRSA-N 478.553 2.758 0 1 JFAF O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3cc4c(cn3)OCS4)(CC1)CO2 299852510 TWCHXZZYURJWPC-STEQJIOHSA-N 496.564 2.836 0 1 JFAF O=C1[C@@H]2Cc3nc[nH]c3[C@@](c3ccccc3)(c3cccc4cc(O)[nH]c34)N2C(=O)[C@@H]2CCCN12 963225924 VZRXDDZUFDAMIU-CUVVAGTFSA-N 453.502 2.646 0 1 JFAF CN1CC[C@@H](CNC(=O)c2nn(C)cc2NC(=O)c2cccc(-c3ccnc(NCC4CC4)c3)n2)C1 1857571415 CBTKTWWAATUWBH-SFHVURJKSA-N 488.596 2.633 0 1 JFAF c1cc(N2CCOCC2)ncc1Nc1nc(N2CCOCC2)nc2c1ncn2C1CCCC1 1857642986 AFFQJRDALAVZMZ-UHFFFAOYSA-N 450.547 2.753 0 1 JFAF CN(C(=O)c1ccc(C(N)=O)cc1)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1 1857653524 LMTSOMUCABFOSB-UHFFFAOYSA-N 469.549 2.870 0 1 JFAF Cc1nc(NC(=O)[C@@H](N)[C@@H](C)O)sc1-c1cnc(Cl)c(NS(=O)(=O)c2ccccc2)c1 1857746861 GMFGIAAVYFVKEH-ABAIWWIYSA-N 481.987 2.614 0 1 JFAF CN(C)CCN(C[C@@H]1CCCN(C2Cc3ccccc3C2)C1)C(=O)c1cn2cccc(O)c2n1 1857773372 FJKDUYAGPPZNFB-HXUWFJFHSA-N 461.610 2.923 0 1 JFAF CC[C@@H](C)[C@@H](NC1CCCCC1)C(=O)N1C[C@@](C)(O)C[C@H]1C(=O)NCc1ccc2c(=N)[nH]ccc2c1 1911584681 HUOMJWOJQZRJRS-SSFMOWBYSA-N 495.668 2.952 0 1 JFAF CSCC[C@H]1NC(=O)N(CC(=O)Nc2ccc(Br)cc2Br)C1=O 3329478 INBWFTGPEWLMQG-LLVKDONJSA-N 465.167 2.824 0 3 JFAF O=C([C@H]1CCCN1S(=O)(=O)c1cccc2cccnc12)N1CCN(c2ccccc2)CC1 6577340 CSVBJHCLWZVUAR-OAQYLSRUSA-N 450.564 2.737 0 3 JFAF CNC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 765389 CJTXZDUPXSTSOT-GHTZIAJQSA-N 487.645 2.623 0 1 JFAF C[C@H](c1cccc(C(=N)N)c1)[C@@H]1CC(=O)N(c2ccc(-c3ccccc3S(N)(=O)=O)cc2)C1=O 13487191 DVANDAKAVGMKBS-VFNWGFHPSA-N 476.558 2.968 0 1 JFAF CC1(C)C(=O)[C@]2(O)CC3=CCC[C@]4(C)C3=C(C(=O)O[C@@H]4c3ccoc3)[C@]2(O)[C@@]2(C)OC(=O)C[C@H]12 15148339 WUQGZJQZKDLECQ-KPKHYHOJSA-N 468.502 2.697 0 1 JFAF endogenous,in-man COC(=O)[C@]12CN(C)C[C@](C(=O)OC)(C1=O)[C@@H](c1ccc(F)cc1)N(C)[C@@H]2c1ccc(F)cc1 28105810 ZEWPCTBEIMKDSX-OUYJLQGDSA-N 472.488 2.526 0 1 JFAF CC(C)(C(=O)NC1C[C@@H]2CC(C(N)=O)C[C@H](C1)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 36286381 IEKKYUOJPWUXAI-GIOYIUAESA-N 481.563 2.797 0 1 JFAF Cc1cc(O)c(C(=O)NCCCCCCC(=O)Nc2c3sscc-3[nH]c2=O)c(=O)o1 95581612 FGQCNLOYZRGILO-UHFFFAOYSA-N 451.526 2.889 0 1 JFAF O=C(C[C@H]1C=C[C@@H](NC(=O)c2cccnc2)[C@@H](CO)O1)NCc1ccc(Cl)c(Cl)c1 95676346 NAYAIYZQZRPBRZ-ATZDWAIDSA-N 450.322 2.509 0 1 JFAF CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3F)cc2OC[C@H](C)NC[C@H]1C 95692311 DHNAZJFKQHWVTC-XFQAVAEZSA-N 479.574 2.720 0 1 JFAF O=S(=O)(c1ccccc1F)N1CCCCN2[C@@H](CO)[C@H](c3ccc(-c4cncnc4)cc3)[C@@H]2C1 95875123 VAWNBAXFQKIPFB-SONWIMMPSA-N 482.581 2.896 0 1 JFAF CC(C)[C@H](CO)NC(=O)C[C@H]1CC[C@H](c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)CC1 101693215 BFCNMVMRHRTROA-UEXGIBASSA-N 481.597 2.895 0 1 JFAF COc1cc([C@H]2Oc3cc([C@H]4Oc5cccc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O 169356538 HCXDBJFCFDRRNT-HKTJVKLFSA-N 466.442 2.657 0 1 JFAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(-c4ccc(C(=O)N5CCC(F)CC5)s4)nc23)N1 205015352 DJOSHWBIKGHFMP-SXGWCWSVSA-N 495.540 2.787 0 1 JFAF CN1CCC[C@@H]1CCOc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COc3ncccc3O2)nc1=O 209723667 ZGEQLTAYLMGLGZ-TZIWHRDSSA-N 490.560 2.943 0 1 JFAF CC1(C)OC[C@]2([C@H](O)CC(=O)O)[C@@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@@]321 257548200 SZSLZBYOLTYIOE-IEKRTSCZSA-N 488.533 2.658 0 1 JFAF endogenous,in-man C=CC(=O)N1CCC2(CC1)C(=O)Nc1c(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)nn12 1772629357 CQDFJKNGZYCDOT-UHFFFAOYSA-N 457.490 2.897 0 1 JFAF COc1ccc(S(=O)(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)N3CCN(C)CC3)C[C@@H]2C(C)C)cc1 2356322472 JMCBNLZCBWQUPH-AWRGLXIESA-N 477.671 2.992 0 1 JFAF CC(=C[C@H](O)[C@@H]1OC(=O)C=C1C)CC[C@H]1[C@@]2(C)CCC[C@](C)(C(=O)O)[C@H]2[C@@H](O)C[C@@]1(C)O 2356638585 KBTVDHNXHONKLZ-QVQOBMJQSA-N 450.572 2.975 0 1 JFAF C[C@]1(C(=O)NS(=O)(=O)Cc2ccccc2C(F)(F)F)CCN1C(=O)Cc1cccs1 61903075 OEQXXEFCYILBLZ-GOSISDBHSA-N 460.499 2.947 0 3 JFAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2cccc(F)c2)O1)NCc1cccc(F)c1 95604913 WKDVSSRZFJFDJM-YCAMKHIRSA-N 460.521 2.781 0 3 JFAF Cc1ccc(-n2[nH]cc3c(=O)nc(SCC(=O)N4CCN(c5ccccc5)CC4)nc2-3)cc1 103693865 HGKWGRRRIBNSAX-UHFFFAOYSA-N 460.563 2.810 0 3 JFAF C=C[C@](C)(O)CC[C@@H](O)[C@](C)(O)C(=O)OCC(C)(C)CC1=C(O)C(=O)c2ccccc2C1=O 14454985 APQILVUKFNLFHA-YWWLGCSWSA-N 460.523 2.666 0 1 JFAF biogenic CCc1c2c(nc3ccc4c(c13)C[C@@H](COC(C)=O)O4)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC 28473702 FIBXFHBRSKSWLQ-PWFNWSNSSA-N 490.512 2.509 0 1 JFAF O=C(O)CCNC(=O)CN(CCOc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1Cl 40410183 HXFYUYHHKYBJLM-UHFFFAOYSA-N 475.350 2.654 0 1 JFAF O=c1ccc2ncc(Cl)c3c2n1C[C@@H]3CN1CCC(NCc2cc3c(cn2)OCCO3)CC1 45302181 WTIMCIQGUYGTMP-HNNXBMFYSA-N 467.957 2.568 0 1 JFAF CCOC(=O)c1cc(-c2ccc(I)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1 66066523 KWODIPMMQSPOJE-UHFFFAOYSA-N 497.314 2.968 0 1 JFAF COc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCCN(C)CC2)c(C)c1C 71340354 BALQDBLVCCRDSJ-QFIPXVFZSA-N 473.639 2.674 0 1 JFAF O=c1n(-c2ccc(Cl)c(Cl)c2)cnn1C[C@](O)(Cn1cncn1)c1ccc(F)cc1F 72176574 FCSFNFOOGABAGC-LJQANCHMSA-N 467.263 2.799 0 1 JFAF CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1C(C)C 82166355 GRAPWAZJFBKOFR-GOTSBHOMSA-N 472.630 2.811 0 1 JFAF COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN[C@H](C)CO3)cc1 95691748 ZTWKONBDQSNZML-YGKZAACZSA-N 491.610 2.590 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccccc2F)Oc2ncc(-c3cncnc3)cc2C1=O 95703143 QKDPMQTZIUPYOF-SAHWJRBASA-N 493.539 2.670 0 1 JFAF COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)c1ccccc1)C[C@H](C)[C@H](OC)CN(C)C2=O 95864602 FEXKEGJTJVQMKV-XLNZFTOWSA-N 497.592 2.918 0 1 JFAF Cn1cnc(S(=O)(=O)N2CCCCN3[C@@H](CO)[C@H](c4ccc(-c5cccc(F)c5)cc4)[C@@H]3C2)c1 95875356 NIEHLNNTFMISKN-SONWIMMPSA-N 484.597 2.840 0 1 JFAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccncc2)O1)NCc1ccccc1Cl 95886436 ICFOLWILIFHXGX-SKWRMQMOSA-N 459.974 2.551 0 1 JFAF CC(C)(Oc1ccccc1Cl)C(=O)NC1[C@@H]2CC3C[C@@H]1CC(C(=O)NS(C)(=O)=O)(C3)C2 100387817 DFKJAMPFYWCPQV-MBPYXZBBSA-N 469.003 2.884 0 1 JFAF CCCC(=O)O[C@H]1C[C@](C)(OC(C)=O)[C@@H]2[C@@H](C(C)=C[C@H]2OC(=O)[C@H](C)CC)[C@@H]2OC(=O)[C@@](C)(O)[C@H]12 137413598 DPGCVTONCGVDNK-RPNNJQEHSA-N 494.581 2.867 0 1 JFAF CC(C)(C)OC(=O)N1CCCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)C1 147504007 PISFHQXKNLDHDJ-UHFFFAOYSA-N 471.533 2.898 0 1 JFAF NC(=O)c1cccc2c(NCc3cccc(NC(=O)[C@@H]4CCCN4C(=O)C(F)(F)F)c3)ncnc12 168127282 FYKFXQJIZTXDAS-KRWDZBQOSA-N 486.454 2.833 0 1 JFAF Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(NCCCN2CCN(c3ccccc3)CC2)nc1 199944444 AGMLRAMZHALNJH-UHFFFAOYSA-N 483.642 2.857 0 1 JFAF CS(=O)(=O)c1ccccc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21 220215828 OABDPQHPULPVDW-UHFFFAOYSA-N 451.551 2.878 0 1 JFAF CO[C@H]1C=CCCC=CC(=O)O[C@H]([C@H](C)C(=O)/C=C/CC2CC(=O)NC(=O)C2)C(C)=C[C@@H](C)[C@@H]1O 253664627 DRTDWJXSZRHXMO-VAYHTIIPSA-N 487.593 2.967 0 1 JFAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2cccc(S(N)(=O)=O)c2[nH]1 586956924 ZONURAOCLFYHTC-UHFFFAOYSA-N 484.559 2.637 0 1 JFAF CCCCN[P@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(O)nc2=O)C[C@@H]1O)Oc1ccc(Cl)cc1 653744938 GBATUVXSBTZFHM-OYMALDSQSA-N 491.840 2.983 0 1 JFAF COC(=O)C(=O)C[C@@]1(C)c2cc(OC)c(OC)cc2CCN1C(=O)C(=O)c1c[nH]c2ccccc12 963795837 KGKRJRBRSWAYEL-SANMLTNESA-N 478.501 2.800 0 1 JFAF COc1ccc(CNc2nc(N3C[C@@H]4C[C@H]4C3)ncc2C(=O)N[C@H]2CC[C@H](O)CC2)cc1F 1772611384 UVHCAAMIPBBEQO-XSLAGTTESA-N 455.534 2.726 0 1 JFAF COc1cc2c(=NC3CCN(C)CC3)nc(N3CCCN(C)CC3)[nH]c2cc1CCCN1CCCC1 1857566614 YNISGSVZVOGISR-UHFFFAOYSA-N 495.716 2.737 0 1 JFAF CN1CCN(CCNS(=O)(=O)c2ccc(NC3CCCCC3)c(NCc3ccncc3)c2)CC1 1857747406 DGGZRIIMHKNWMB-UHFFFAOYSA-N 486.686 2.964 0 1 JFAF COc1cnc2c(C(=O)Nc3ccc(F)c([C@]45CCC[C@H]4S(=O)(=O)N(C)C(=N)N5)c3)ccnc2c1 1857750952 FNDYCIVFOCBPAD-AUSIDOKSSA-N 498.540 2.577 0 1 JFAF C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O[C@@H]5OC[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)C1=CC=C2C1=CC(=O)OC1 2356384081 KQGBJJHWJJTMDH-JDGLRGAPSA-N 486.605 2.793 0 1 JFAF COc1ccc2c(c1)[C@H](CS(=O)(=O)O)[C@H](c1cc(C=CC(=O)O)cc(OC)c1O)CO2 2356411380 NOMLRGPZCQJJLV-IRXDYDNUSA-N 450.465 2.655 0 1 JFAF O=C1C[C@]2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1cc(Cl)ccc12 13737583 RWBKFSYZRVEEHD-IBGZPJMESA-N 465.662 2.709 0 1 JFAF COC(=O)[C@H]1[C@H]2C[C@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)CC(C)=O)[C@@H]1OC 17148708 QBZQSENKKXVNNZ-MFLLAPGBSA-N 498.576 2.811 0 1 JFAF O=c1c(-c2ccc(F)cc2)c(-c2ccnc(Oc3ccccc3)n2)n2n1C[C@@H](N1CCNCC1)C2 28368668 CUWRKWIRHCIOQH-FQEVSTJZSA-N 472.524 2.993 0 1 JFAF CC(C)c1cc(O)c(C(=O)CCc2ccc3ccccc3c2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 28382267 PXBOULDAVSWAMD-TWHDSSIESA-N 496.556 2.663 0 1 JFAF CCCn1c(=O)c2[nH]c(-c3cc(OCC(=O)c4ccc(C)cc4)nn3C)nc2n(CCC)c1=O 28567689 GFOSJTAXXOQMHZ-UHFFFAOYSA-N 464.526 2.677 0 1 JFAF Nc1nc2c(cnn2CCN2CCN(c3ccc(F)c(F)c3F)CC2)c2nc(-c3ccco3)nn12 28891807 NCRDZJIYEHKXFL-UHFFFAOYSA-N 483.458 2.556 0 1 JFAF Cc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@@H](C(C)C)C(=O)N2 82166759 RRNQYCKQZZDECM-NKKJXINNSA-N 482.625 2.587 0 1 JFAF CC(=O)N1CCC2(CC1)C[C@H](NC[C@@H]1CCCO1)c1cc(C(=O)NC[C@H]3CCCO3)ccc1O2 82182324 HXLQYCDQVNOXRE-XJUOHMSHSA-N 471.598 2.569 0 1 JFAF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@H]1CCNC1=O)[C@H](O)c1nccs1 84757526 CWFAGPIMNCGVBI-FYQPLNBISA-N 488.610 2.529 0 1 JFAF NC(=O)c1cc2ncnc(N3CCC(CCNC(=O)c4ccc(C(=O)O)s4)CC3)c2s1 95589207 NOIHKZDGMKIHMS-UHFFFAOYSA-N 459.553 2.586 0 1 JFAF O=C(NCC[C@H]1CC[C@@H](NC(=O)c2cccnc2)[C@H](CO)O1)Nc1ccc(C(F)(F)F)cc1 95661695 JHFKDWZHMFMOKL-QRVBRYPASA-N 466.460 2.951 0 1 JFAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(Br)cnc2O[C@@H]1CN(C)Cc1ccncc1 95714515 JRDADINXTQMQTE-YZVOILCLSA-N 463.376 2.591 0 1 JFAF O=C(c1ccc2c(c1)OCO2)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(-c3ccccc3)cc1)[C@@H]2CO 95795778 CCPGDQDHGBQVAR-UFPGJGBJSA-N 456.498 2.894 0 1 JFAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3cc(C)on3)cc2OC[C@H](C)N(C(C)=O)C[C@@H]1C 95864970 VQZUIODMJHYRIP-DFFLPILJSA-N 472.542 2.588 0 1 JFAF CCS(=O)(=O)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(-c4ccc(C(=O)N(C)C)cc4)cc3)[C@@H]2C1 95877101 XKMPVOSJABXCIB-SDHOMARFSA-N 485.650 2.630 0 1 JFAF Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)[C@@H]2CC[C@H](CC(=O)O)O[C@H]2CO3)cc1 95888668 CYCKPJCRWPEVAR-BSIFCXSSSA-N 474.535 2.651 0 1 JFAF CC(C)(O)CNC(=O)c1nc(C2CC2)ccc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1 169701779 QCEQFOZSVSROBT-UHFFFAOYSA-N 488.552 2.913 0 1 JFAF CCC[C@@](C)(O)[C@@H]1C[C@@]23C=C[C@@]1(OC)[C@H]1Oc4c(OC)ccc5c4[C@]12CCN(CCN)[C@H]3C5 299815378 FPDPXKLLTMUGLJ-ARDMJENKSA-N 454.611 2.796 0 1 JFAF CN1C(=O)N(CCCC[C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C(=O)[C@H]2[C@H]1N=CN2C 587586740 JIUXOAKNZCMRMN-IYOYXZSMSA-N 492.532 2.845 0 1 JFAF 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2.923 0 1 JFAF CCCN1C(=O)N[C@]2(O)[C@]3(Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c3ccccc3[C@]12O 587595078 OMNLIUIFOPURIY-JTMVAAEOSA-N 474.469 2.532 0 1 JFAF CCc1cc(Cl)c(OC)c(N2CCN(C[C@@H](O)CCNC(=O)c3ccc4c(c3)OCO4)CC2)c1 1857564689 IHGOJNWFGIOWTK-IBGZPJMESA-N 490.000 2.943 0 1 JFAF C[C@@H](O)CCn1cc(C(=O)NCc2ccccc2)c(=O)c2c(F)cc(N3CCOCC3)cc21 1857634668 VCVFXFNILKZNGX-QGZVFWFLSA-N 453.514 2.678 0 1 JFAF CC(=O)N1CCC(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnc(S(C)(=O)=O)c23)CC1 1911575360 SPQHQXINNKFZLD-UHFFFAOYSA-N 487.557 2.545 0 1 JFAF CC(=O)OC[C@]1(C)[C@H](OC(C)=O)CC[C@]2(C)[C@@H]1[C@H](OC(C)=O)C(=O)[C@H](C)[C@]21CC[C@](C)(CCO)O1 2356428907 BTOUAJKAVXLICM-FXPUMZOVSA-N 496.597 2.745 0 1 JFAF C[C@@H]1CN2[C@H](O)[C@@]34C[C@@]5(C(=O)Nc6c5ccc5c6C(=O)CC(C)(C)O5)C(C)(C)[C@H]3C[C@@]2(C1)C(=O)N4C 2356686361 BZDSGPYPWVHLIA-OYDPZQEQSA-N 493.604 2.680 0 1 JFAF CC1(C)C=Cc2c(ccc3c2N(O)[C@@H]2C(C)(C)C=CN4C(=O)C5=CCCN5C(=O)[C@@H]4C[C@@]32O)O1 2356813821 BUTPCFJEDGLWFG-YPAAYVHUSA-N 463.534 2.907 0 1 JFAF 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CC(=O)O[C@@H]1C(COC(=O)C(C)C)=CCCC(C)=C[C@@H]2OC(=O)[C@H](CN3CCCCC3)[C@H]2[C@@H]1O 2356630303 KUHXICRUCMAUAH-QWQGWLCTSA-N 477.598 2.788 0 1 JFAF CN(Cc1cc(C[C@H]2CNCC[C@H]2CC(=O)N2CCN(C3=CC=C[CH]N3)CC2)no1)c1ccccc1 2356855659 MYTVFZPHCUKCFI-GOTSBHOMSA-N 489.644 2.776 0 1 JFAF CCOC(=O)[C@@H]1CCCN(C(=O)[C@H]2c3cc(OC)c(OC)cc3C(=O)N(C)[C@@H]2c2cccnc2)C1 4733729 VTAMDQHWTNGJNC-MQNAVGNWSA-N 481.549 2.811 0 1 JFAF CC(=O)Nc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4c(c3)CCCC(=O)N4)C2)cc1 8598653 MJBDZHLDOSCGTN-SFHVURJKSA-N 484.578 2.959 0 1 JFAF O=c1[nH]c2cc3cc(OCCCS(=O)(=O)C4CCN(C[C@@H]5CCCCO5)CC4)ccc3nc2[nH]1 13833424 FDLYIVCZNXRXPA-IBGZPJMESA-N 488.610 2.622 0 1 JFAF CN(C)CC[S@](=O)c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2 14964765 IDVINZZUXTXJBD-SSEXGKCCSA-N 468.572 2.873 0 1 JFAF COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCO)C(C)C)ccc1OC 14967531 PHIKXASJTDOCOF-SWUCNREESA-N 482.662 2.528 0 1 JFAF CON(C)C(=O)c1c(Cn2c(C)nc(Cl)c2Cl)sc2c1c(=O)n(C)c(=O)n2CC(C)C 14977625 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CC(=O)O[C@H]1C[C@@]2(O)[C@@H](CC[C@]3(C)[C@@H](c4ccc(=O)oc4)CC[C@@]32O)[C@@]2(C)CC[C@H](O)C=C12 254079245 SOJXCEWHLPYBAF-PTOMVRDWSA-N 458.551 2.819 0 1 JFAF CC1=C(c2ccc3nc(Cn4c(=O)cc(C(F)(F)F)c5c(C)nn(C)c54)[nH]c3c2)NNC(=O)C1 587129656 YSSCARWABACTAN-UHFFFAOYSA-N 471.443 2.742 0 1 JFAF N[C@H]1C[C@@H](N2Cc3cn(S(=O)(=O)c4ccccc4)nc3C2)CO[C@@H]1c1cc(F)ccc1F 653755694 UGORTBWJNCRXTF-QGCDCVKKSA-N 460.506 2.571 0 1 JFAF CCOC(=O)C1=NN(c2ccc(F)cc2)C(=O)C[C@]12N[C@H](C(=O)O)Cc1c(Cl)cc(F)c(F)c12 962974628 KTWQSKAOKHKEGZ-OYHNWAKOSA-N 495.841 2.908 0 1 JFAF C[C@H](c1nc(O)c2cnn(C3CCOCC3)c2n1)N1CC(Oc2ccc(F)c3c2OCC3)C1 1772599404 XZTQXWNPEAJCSC-CYBMUJFWSA-N 455.490 2.782 0 1 JFAF Cn1ccc(CNC(=O)c2cc([C@@H]3CCNC[C@H]3COc3ccc4c(c3)OCO4)ccc2F)n1 1772650639 HDCYRUYOTFECSQ-PXNSSMCTSA-N 466.513 2.990 0 1 JFAF Cc1c(C(=O)N2C[C@@H](C(F)(F)F)C[C@@H](C(F)(F)F)C2)cnn1-c1nc(=O)c2cccn2[nH]1 1857585910 FWUPPZZWIBMNAF-PHIMTYICSA-N 462.354 2.720 0 1 JFAF 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2.627 0 1 JFAF C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccccn1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O 95716166 FSRFAIRZDOLMPE-QCCQOXKASA-N 473.595 2.656 0 1 JFAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccccc2F)O1)NCc1ccccc1F 95886111 ADKUNERDEGGZRL-NVXDSCFRSA-N 460.521 2.781 0 1 JFAF CN1C(=O)c2cc(NC(=O)c3cccs3)ccc2OC[C@H]2O[C@@H](CC(=O)N3CCOCC3)CC[C@H]21 95888536 BONYGYTVWOCACC-YFVAEKQCSA-N 499.589 2.630 0 1 JFAF CN1C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2OC[C@@H]2O[C@@H](CC(=O)O)CC[C@@H]21 95892410 NXHBPRWIGXRTJO-BPAFIMBUSA-N 494.953 2.996 0 1 JFAF Nc1ncnc2c1C(=O)N(c1ccc([C@H]3CC[C@H](CC(=O)N4CCOCC4)CC3)cc1)CCO2 101693206 CKKOEJVXTJCWGV-HDICACEKSA-N 465.554 2.621 0 1 JFAF Cc1noc(-c2cccc(-n3nc(C(=O)N4CCOCC4)c4c3-c3ccccc3S(=O)(=O)C4)c2)n1 112940787 ISNHKMFMMPUXHO-UHFFFAOYSA-N 491.529 2.657 0 1 JFAF COc1cc(N2CCc3ncnc(O[C@H]4CCN(C(=O)[C@@H]5CCOC(C)(C)C5)C4)c3C2)cnc1OC 113571332 CODVXHVFSADFRF-MJGOQNOKSA-N 497.596 2.636 0 1 JFAF CN(C)CCN(C)c1cc(C(=O)O)nc2c(-c3cccc4[nH]ccc34)nc(N3CCOCC3)nc12 143074535 CCVHMHKJOYFUNE-UHFFFAOYSA-N 475.553 2.706 0 1 JFAF N#Cc1ccc(NC(=O)C2=C(O)[C@@H]3Oc4c(O)ccc5c4[C@@]34CCN(CC3CC3)[C@H](C5)[C@]4(O)C2)cc1 145085352 LVONLGQOYIILGN-NZHOUOPXSA-N 485.540 2.889 0 1 JFAF C=Cc1nc(NC(=O)Nc2ccc(N3CCNCC3)cc2)nn1C(=C)c1ccc(S(C)(=O)=O)cc1 169684769 IMNDRGLFDWUUKR-UHFFFAOYSA-N 493.593 2.897 0 1 JFAF CCC[C@@](C)(O)[C@H]1C[C@]23C=C[C@@]1(OC)[C@H]1Oc4c(OC)ccc5c4[C@]12CCN(CCN)[C@H]3C5 195507386 FPDPXKLLTMUGLJ-FJQJNAPGSA-N 454.611 2.796 0 1 JFAF CN1[C@H]2C[C@H]3[C@@H]4C[C@]5(O[C@@H](CO)CC5=O)O[C@]4(C)OC[C@H]3[C@@H]1Cc1c2n(C)c2ccccc12 198797668 SIUVLTXMJUQAMG-WJXQTLPCSA-N 452.551 2.542 0 1 JFAF NC(=O)c1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(F)c3)cn2CCN2CCCC2)CC1 219765240 QYGYKSCXWILKPY-UHFFFAOYSA-N 496.566 2.779 0 1 JFAF CC1=C2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)O/C=C/[C@](C)(O)C(=O)[C@H](C)C/C=C\[C@@H]3[C@H](O)[C@H]1C 238761568 DZPQCIIHBSGJDD-GXDKJEJRSA-N 495.572 2.993 0 1 JFAF CN1CCC(C(=O)N[C@H]2CC[C@H](CCN3CCN(c4cccc5c4OCO5)CC3)CC2)CC1 261088319 DAUWLWXYAUUDKU-AQYVVDRMSA-N 456.631 2.944 0 1 JFAF COc1cccc(CO[C@@H]2C[C@@H](C(=O)NC[C@@H](O)c3ccccc3)N(C(=O)c3ccco3)C2)c1 299886051 WMHYJCUJCBVDRN-XPWALMASSA-N 464.518 2.938 0 1 JFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](/C=C\N(CC(=O)O)CC(=O)O)(C(F)(F)F)N1 587702573 DZNBCBZGAUXRQQ-LDWYSNIZSA-N 469.229 2.865 0 1 JFAF CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@H]1Cc1ccccc1F 961786770 QENFGAQYNXKFNW-NXCFDTQHSA-N 489.547 2.801 0 1 JFAF Oc1ncc(F)c(N(Cc2ccc(F)cc2)C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)n1 1857758449 XDHZOSURBXOBDN-QFIPXVFZSA-N 474.418 2.925 0 1 JFAF COc1ccc(CNC(=O)[C@@H]2CCC[C@H](NC(=O)Nc3cccnc3)CN(C)C(=O)C2)cc1 2356304990 MBODMBLUACXMIO-QUCCMNQESA-N 453.543 2.545 0 1 JFAF COC(=O)C[C@H]1[C@]2(C)C(=O)CC=C(C)[C@@H]2[C@@H](O)[C@H]2O[C@H]3C[C@@H](C4=CCOC4=O)C(C)=C3[C@]21C 2356408610 KUJCQZFHYBVFJM-VVMFKENCSA-N 456.535 2.675 0 1 JFAF COCCN(C[C@@H]1CCCN2CCCC[C@@H]12)C(=O)[C@H]1CC(=O)N(c2ccc(OC)cc2OC)C1 2356545325 QOOGLEOCYAKGAI-ONTIZHBOSA-N 473.614 2.796 0 1 JFAF CN1[C@H](CCC(=O)NCc2cccs2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1cn(C)c2ccccc12 2356817211 DISIVOHXIWCDQJ-NIDLKEISSA-N 479.650 2.710 0 1 JFAF O=C(O)CCC(=O)N1CCN2C(=O)c3cc(-c4cccc(C(F)(F)F)c4)ccc3NC(=O)[C@H]2C1 2356841240 NGBZGIDWNSJVOX-GOSISDBHSA-N 475.423 2.842 0 1 JFAF O=C(C[C@@H]1CCNC[C@H]1Cc1cc(-c2ccc(F)cc2)on1)N1CCN(C2=CC=C[CH]N2)CC1 2356855633 HDZATNNCJSKNCE-LEWJYISDSA-N 464.565 2.946 0 1 JFAF CCNC[C@](O)(CCCCCCC[C@@H]1C=CN2[C@H](C)[C@H](O)C[C@@H](N3CC=NC3)[C@H]2C1)CC(=O)O 2356868210 WZKRQLJCCGONMC-XQYJRPLHSA-N 478.678 2.602 0 1 JFAF Cc1nc(C(F)(F)F)ccc1C(=O)N1CC[C@]1(C)C(=O)NS(=O)(=O)c1ccc(F)cc1F 61930723 YQQFPCMAJXYNJW-GOSISDBHSA-N 477.411 2.797 0 3 JFAF COc1ccc(Br)cc1[C@H]1ON=C(c2ccccc2)[C@H]1C(=O)NCCN1CCOCC1 4049377 CTCGWYARRYCTDS-IFMALSPDSA-N 488.382 2.998 0 1 JFAF O=C(O)CCC(=O)N1CCN2C(=O)c3cc(-c4cccc(C(F)(F)F)c4)ccc3NC(=O)[C@@H]2C1 12605124 NGBZGIDWNSJVOX-SFHVURJKSA-N 475.423 2.842 0 1 JFAF biogenic O=C(NC[C@H](O)c1ccccc1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1 45371080 COTQFOUJZXUUCG-NRFANRHFSA-N 499.493 2.921 0 1 JFAF O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)CONC(=O)Cc1cccc2ccccc12 58582249 AQSOBMJYOXQPRW-NRFANRHFSA-N 464.474 2.769 0 1 JFAF CCC[C@@H](/C=C/S(=O)(=O)c1ccccc1)NC(=O)C1(NC(=O)N2CCN(C)CC2)CCCCC1 82064300 TWRLPMGGRUGYBQ-OABJIQBASA-N 490.670 2.919 0 1 JFAF CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1C(C)C 82235448 VFYTXRHHCVONAF-YADHBBJMSA-N 458.603 2.503 0 1 JFAF C[C@@H]1CN(C(=O)C(=O)c2c[nH]c3c(-n4nnc5ccccc54)ccnc23)CCN1C(=O)c1ccccc1 95595093 CUSUYQKMQLJZQC-QGZVFWFLSA-N 493.527 2.853 0 1 JFAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2nccs2)O1)NCc1ccccc1Cl 95887730 VRNJYJIECLSBHX-KVPLUYHFSA-N 466.003 2.612 0 1 JFAF CN1C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCCc3ccncc3)CC[C@H]21 95887943 GVGZEMVWPGPFLW-BKULYWANSA-N 492.576 2.560 0 1 JFAF CCNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Cc4ccccc4)cc3C(=O)N2C)O1 95888927 GXKWPSLWOYKDML-NWSQWKLXSA-N 465.550 2.775 0 1 JFAF CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCC(F)(F)F)O[C@H]1CO2 95891455 HIXNGWSKFWETLY-KYJSFNMBSA-N 486.491 2.666 0 1 JFAF CCOCC[C@]1(Oc2ccc(Oc3ccc(-c4cscn4)cc3)cc2)C(=O)NC(=O)[C@@H](N)C1=O 101035016 RODBIJLXINIENS-GBXCKJPGSA-N 481.530 2.699 0 1 JFAF CCn1cnc2c(Nc3ccc([P@@](=O)(O)CP(=O)(O)O)cc3)nc([C@H]3CC[C@H](N)CC3)nc21 101345895 FGMSUCIOAMNCKF-OKILXGFUSA-N 494.429 2.606 0 1 JFAF Cc1nnc([C@](C)(CO)NC(=O)c2c(C)nc3c(OCc4c(F)cccc4F)cccn23)o1 143030393 LMLHTMDYARUXCN-QFIPXVFZSA-N 457.437 2.829 0 1 JFAF CC(C)N(C)C(=O)c1ccc(-c2cc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)s1 144902345 UXPAPURHYMPNHW-NVNXTCNLSA-N 465.539 2.693 0 1 JFAF COc1ccc(CC2=NN3C([C@H](CCc4ccccc4)[C@@H](C)O)=N[C@@H](C)[C@@H]3C(=O)N2)cc1OC 169294074 OEARZJQHCLLMGS-AQWIKTBWSA-N 464.566 2.791 0 1 JFAF COC(=O)c1ccc(Nc2nc(NCCN3CCOCC3)cc(Nc3cc(C)[nH]n3)n2)cc1 169312502 JEASYUIWLMGSRF-UHFFFAOYSA-N 452.519 2.526 0 1 JFAF CC(=O)O[C@]12C=C(C)[C@H]([C@@H]3C(=O)N(CCCN4CCN(c5ccccc5)CC4)C(=O)[C@H]31)[C@H](C)C2 253668270 WYGBIRAMGFCIIV-ZDLOCFOUSA-N 465.594 2.718 0 1 JFAF CC(=O)O[C@@H]1C=C[C@@H]2C(=O)OC[C@]23CC[C@@H]2C(=O)O[C@H](c4ccoc4)[C@H](OC(C)=O)[C@]2(C)[C@@H]13 257500837 ODSSLHDHIUPAGJ-DQWNXAPNSA-N 458.463 2.503 0 1 JFAF C[C@]1(c2ccc(OC[C@H]3CCCCO3)c(F)c2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963213116 GJAQEYPEEQBGNS-KAAUDJBISA-N 468.529 2.518 0 1 JFAF COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CNS(=O)(=O)c2ccc(F)cc2)cc1 1857562073 GSSNNSZBGXOFCS-QHCPKHFHSA-N 499.564 2.503 0 1 JFAF NS(=O)(=O)c1ccc(N2C(=O)c3ccc(C(=O)Nc4ccc(Cl)cc4C(=O)O)cc3C2=O)cc1 1857600835 BLBOXMBZVLPTBT-UHFFFAOYSA-N 499.888 2.739 0 1 JFAF O=C(NC[C@H]1C[C@H]2CCN1C[C@@H]2CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)Nc1ccccc1 2356286289 HMQDCECLCNFOLW-JXSOMUMUSA-N 461.610 2.800 0 1 JFAF CON(CCCCC=CCCCCCCCCc1cccnc1)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 2356598708 YPJONPXFFNCTJJ-RSFKBIFASA-N 480.646 2.745 0 1 JFAF COCCNC(=O)C[C@@H]1C[C@H](C(C)C)[C@@H](CNS(=O)(=O)c2ccc(OC)cc2)C=C1C 2356716884 ASSIARRVJWUQBP-NNMXDRDESA-N 452.617 2.981 0 1 JFAF COc1ccccc1N1CCN(CCN2C(=O)c3cc(N)ccc3[C@]2(O)c2ccccc2)CC1 13776816 RZFFOYJWMMMINT-HHHXNRCGSA-N 458.562 2.749 0 1 JFAF CCCS(=O)(=O)Nc1ccc(NCC(=O)N(C)[C@H](CN2CC[C@H](O)C2)c2ccccc2)cc1 28568056 JUNLAJSELSMNNJ-XZOQPEGZSA-N 474.627 2.517 0 1 JFAF CS(=O)(=O)c1ccc(-n2ccc(OC3CCN(c4ncc(C5CC5)cn4)CC3)cc2=O)cc1 59067527 JHORQHNGCXPGNE-UHFFFAOYSA-N 466.563 2.956 0 1 JFAF O=C1CN(C(=O)[C@@H]2C=C3c4cccc5[nH]cc(c45)C[C@H]3N(C(=O)Nc3ccccc3)C2)CCN1 72177507 JFPNETYIHUFSLD-VGOFRKELSA-N 455.518 2.598 0 1 JFAF O=C([C@@H]1C[C@H](N2CCN(c3cc(C(F)(F)F)nc4ccccc34)CC2)CN1)N1CCSC1 84690752 JWKZKADFQDTDIU-YJBOKZPZSA-N 465.545 2.639 0 1 JFAF in-vitro COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1ccncc1)CC31CN(C(=O)Cc2ccncc2)C1 95865201 LRBCXVTYBRGTPC-XMMPIXPASA-N 483.572 2.838 0 1 JFAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccccc2F)O1)N1CCc2ccccc2C1 95885581 OUXLKRYPKBLIJD-LJCOXQHRSA-N 468.569 2.910 0 1 JFAF CCOC(=O)C1CCN(c2ccc(NC(=O)c3oc(N4CCOCC4)nc3C(F)(F)F)cn2)CC1 96286520 HAQCQFIEIWMIQM-UHFFFAOYSA-N 497.474 2.957 0 1 JFAF CC1(C)c2cc(C(=O)N3CCN(S(C)(=O)=O)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21 114801463 ROCAXYFZZWVLBE-UHFFFAOYSA-N 476.558 2.627 0 1 JFAF Cc1c(C(=O)[C@H]2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccs2)cnn1-c1ccccc1 169688104 VCMWLRUOJIZVSS-VXKWHMMOSA-N 478.574 2.526 0 1 JFAF Cc1nccn1-c1cccc(CNc2cc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)c1 205028762 BLLXKCSRTLLGOE-GRSHGNNSSA-N 469.509 2.590 0 1 JFAF CCOC(=O)[C@H](CCc1ccccc1)N(C)[C@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O 253693105 IPBPBZKYCUFDQW-LEOXJPRUSA-N 452.551 2.909 0 1 JFAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3C[C@H]4C[C@H]3C(F)(F)C4)n2)cc1OC(F)F 653665390 OUXATAYBIQCACN-SDPXSBNPSA-N 466.439 2.934 0 1 JFAF COc1cccc(N2CC[C@@H]3CN(CCCSc4nnc(-c5cnccn5)n4C)C[C@H]32)c1 653725037 RARLPFKZTJRIOM-DYESRHJHSA-N 451.600 2.974 0 1 JFAF Cc1nn(C)c(C)c1NS(=O)(=O)c1c(F)cc(-c2ccnc(N3CCNCC3)c2)cc1F 1772593677 XXKYMVWKLNFAHM-UHFFFAOYSA-N 462.526 2.588 0 1 JFAF O=S(=O)(c1cccc2cccnc12)N(CCNCc1ccccn1)CCNCc1ccccn1 1857603280 DITREWWYHLWKFN-UHFFFAOYSA-N 476.606 2.595 0 1 JFAF Cc1c(C(=O)N2CCC([C@H](CCF)C(F)(F)F)CC2)cnn1-c1nc(=O)c2cccn2[nH]1 1857605940 YZBWAALXHGODLP-HNNXBMFYSA-N 454.428 2.907 0 1 JFAF C[C@@H]1C[C@]2(O)C(=O)[C@]3(C)[C@@H]4[C@H](O)C(C)(C)[C@@H]4CC[C@]3(C)[C@H](O)[C@@H]2[C@@H]1OC(=O)c1ccccc1 2356486958 JYZLQZMIOKIUOA-NZTRJUNPSA-N 456.579 2.982 0 1 JFAF COc1ccc(-c2cc(C[C@@H]3CC[C@H](O)[C@H](CNC(=O)c4ccc5c(c4)OCO5)O3)no2)cc1 2356615118 VMPMIXGOCXTEPV-SKPFHBQLSA-N 466.490 2.960 0 1 JFAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2OC)[C@@H]1C(=O)N[C@@H]1CCCCNC1=O 4204612 ATNQKEKCNPTFNB-AAIMPIBUSA-N 451.523 2.971 0 1 JFAF O=C(O)COc1ccc(-c2cc3c([nH]2)c(=O)n(CC(F)(F)F)c(=O)n3CC(F)(F)F)cc1 13679019 RHKXHPRHSRLZBV-UHFFFAOYSA-N 465.306 2.746 0 1 JFAF N=C(N)c1cccc(C(=O)N[C@H](C(=O)NCC2CCC(CN)CC2)c2cccc(Cl)c2)c1 27848351 DHHRDAFJGXXXRG-BUNACBEFSA-N 455.990 2.976 0 1 JFAF CCCOCCn1c(=O)nc(N[C@H]2CCC[C@H](C(=O)O)C2)c2nnc(-c3ccc(OC)nc3)cc21 73195772 ICJNTISCMAICJS-RDJZCZTQSA-N 482.541 2.739 0 1 JFAF CCOC(=O)N1CCC(NC(=O)[C@H]2CCCN2c2nc(-c3cc(O)cc(O)c3)cs2)CC1 82194813 NMIJSVYKTAMSAV-LJQANCHMSA-N 460.556 2.927 0 1 JFAF CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1[C@@H](C)CC 82236727 XOHQFYJRYSHXLC-NBHGPNQESA-N 479.021 2.766 0 1 JFAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)NC(C)C)CC31CN(C(=O)C2CCCC2)C1 95666303 VPZRUBRAALDQAK-FQEVSTJZSA-N 454.571 2.914 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H](C)N(Cc2nccs2)C[C@@H]1C 95692304 ILRMXYQNFGXKSX-RZQQEMMASA-N 496.655 2.521 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(C(=O)O)cc2)Oc2c(cccc2N(C)C)C1=O 95849814 UVOFBRDPHAWRDI-IEGUWTFLSA-N 469.582 2.803 0 1 JFAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2cccc(Cl)c2)O1)Nc1ccccc1 95886217 SYYOGOYFMZKGDK-YUVXSKOASA-N 494.997 2.667 0 1 JFAF O=C(C[C@H]1C[C@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccccn1 95902051 WYDHQCWIOCTAOJ-HJBWUJCXSA-N 451.523 2.521 0 1 JFAF Cc1ccc(S(=O)(=O)NCC[C@H]2CC[C@@H](NC(=O)Nc3cccc(F)c3)[C@H](CO)O2)cc1 95907277 VJMZOTWMGXBKQX-NRSPTQNISA-N 465.547 2.533 0 1 JFAF NC(=O)n1cc(NC(=O)N2C[C@@H](N)C[C@H]2C(=O)NCc2ccc(C(F)(F)F)cc2)c2ccccc21 143828422 WUFQCFCRABFEKV-KXBFYZLASA-N 488.470 2.837 0 1 JFAF CC(C)[C@H](NC(=O)c1cc2c([nH]c3ccccc32)c(CCC(=O)N2CCC[C@H]2C(=O)O)n1)C(=O)O 205945276 VDVKKTJHKSSCRY-FPOVZHCZSA-N 480.521 2.563 0 1 JFAF COc1cc2c(N)nc(N3CCN(C(=O)C[C@@H]4CC[C@H](c5ccccc5)N4)CC3)nc2c(F)c1OC 210815330 KNGNJWZIFVCNGC-PKOBYXMFSA-N 494.571 2.900 0 1 JFAF COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(Br)c(F)cc3[nH]2)[C@H](C)O)cc1 586938729 QWWXAQLWHDFLBA-FVMDXXJSSA-N 458.309 2.874 0 1 JFAF COc1c(Br)ccc(Cl)c1[C@H]1c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963215616 BUVUXGCSCXKVFH-XEZPLFJOSA-N 465.735 2.682 0 1 JFAF O=C1C[C@H](c2ccc(C(F)(F)F)cc2)C[C@@]2(C1)c1[nH]cnc1C[C@H]1C(=O)N3CCC[C@H]3C(=O)N12 963225995 WUJHMSZIUHPCEI-NWBKIWMHSA-N 472.467 2.919 0 1 JFAF COc1ccc2c(c1)C(=O)C(=O)N2CCN1CCN(NCc2cccc(Cl)c2Cl)CC1 1772576051 RLTHVNZWWCSJRQ-UHFFFAOYSA-N 463.365 2.854 0 1 JFAF CC(C)C[C@H](C(=O)N[C@@H]1C(=O)N2CCC[C@@H]2C(=O)NC=Cc2ccc(cc2)O[C@H]1C(C)C)N(C)C 2356607563 MITWCWLZKRSVCI-LWSSLDFYSA-N 484.641 2.643 0 1 JFAF O=C(C[C@H]1C/C=C\CCCCC(=O)OC[C@H]2CCCN2C1=O)N[C@H](CO)Cc1ccccc1 61948418 SYUWSTRWRPEZPN-RBFITAPWSA-N 456.583 2.767 0 3 JFAF COc1cc2c(c(OC)c1OC)-c1ccc(N3CCC(C(N)=O)CC3)c(=O)cc1[C@H](NC(C)=O)CC2 2133561 PPZYHTWLNLWINA-HXUWFJFHSA-N 495.576 2.565 0 1 JFAF biogenic Cn1cc(-c2nc3cnc(N4CCNCC4)nc3n(Cc3ccc(F)cc3)c2=O)c2ccccc21 4238788 ZDBOBSHBHACDMW-UHFFFAOYSA-N 469.524 2.942 0 1 JFAF CC[C@H](Cc1coc2nc(N)cc(N)c12)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1 29562195 IMJCIHFHJWNKIN-SJKOYZFVSA-N 454.483 2.776 0 1 JFAF COc1cccc(-c2ccnc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1 33820026 DVVHTTHAOYCVRL-UHFFFAOYSA-N 469.501 2.801 0 1 JFAF COC(=O)c1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1 35827914 IITWIPFQRAMPPZ-LJQANCHMSA-N 450.944 2.986 0 1 JFAF CC1=C(CO)C(=O)O[C@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4CC=C5C=CCC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 39014986 BAIDVXUGHJDBOO-MXKUFHJFSA-N 486.605 2.516 0 1 JFAF biogenic,in-vitro CCCNC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)NCc3ccco3)[C@H](O)CC[C@@H]2[C@]1(C)CO 43553860 JURATYQCDVFJTQ-BXAZWGAJSA-N 450.576 2.977 0 1 JFAF biogenic COC(=O)CNC(=O)c1ccc(C(=O)NC[C@H]2COc3ccccc3O2)cc1-c1ccccc1OC 49016151 FJTINLPYQOFWJM-SFHVURJKSA-N 490.512 2.835 0 1 JFAF C[C@@H](N)C1(O)CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C1 60325248 ROZUZKLWYFJFQI-SECBINFHSA-N 491.251 2.986 0 1 JFAF COc1cc([C@@H]2Oc3cc([C@H]4Oc5cccc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CN)ccc1O 72176164 RWAYZYCBHONLAA-AKAGGGOCSA-N 465.458 2.624 0 1 JFAF CCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3C(=O)N2C)O1 95888298 XRADVZUPMFTAIH-GWJPWWOOSA-N 495.532 2.574 0 1 JFAF O=C(C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@H]2[C@@H](CO)O1)N1CCCCC1 95899820 FRTNEHYRALGGPK-FJSLEZNWSA-N 486.590 2.884 0 1 JFAF CCCCNc1ncc(C(=O)NC2CCN(c3ncccn3)CC2)c(N[C@H]2CC[C@H](O)CC2)n1 103257291 DKLRVMHGCQHXBG-IZAXUBKRSA-N 468.606 2.593 0 1 JFAF CCOc1ccccc1C1=NO[C@H](c2ccsc2)[C@@H]1C(=O)NCCCN1CCN(C)CC1 104233650 AUPPMTHODGXAQT-FYYLOGMGSA-N 456.612 2.992 0 1 JFAF C[C@H]1CN2CCC[C@H]2CN1C(=O)N1Cc2c(NC(=O)c3cnc4ccccc4n3)n[nH]c2C1(C)C 114181488 XPADAAWNKGLNQE-HOTGVXAUSA-N 474.569 2.944 0 1 JFAF COC(=O)[C@@H]1CCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc(OC)c(CO)c3)nc2n1 138599965 CWHLBTXYSNIEMY-KKSFZXQISA-N 493.564 2.560 0 1 JFAF CO[C@H]1COCC[C@@H]1N[C@@H]1C[C@@H]2OCC[C@@]2(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)C1 169705994 MLOPFENXOCOACM-YPSHPOCOSA-N 468.516 2.921 0 1 JFAF Cn1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)c4ccncc4)cn3n2)c1N1CCNCC1 220083784 CJEFDQNQWDAIFW-UHFFFAOYSA-N 497.538 2.993 0 1 JFAF C/C=C(/C)C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(C)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)[C@@]1(C)COC(C)=O 238742658 HGASDNBBSGLKKY-QNKMEDJZSA-N 472.578 2.903 0 1 JFAF CC(C)Cn1c(=O)n(C)c(=O)c2c1nc(Cc1cccc3ccccc13)c(=O)n2CCCCCO 299833277 RFIWALSGOQSCAD-UHFFFAOYSA-N 476.577 2.820 0 1 JFAF CC[C@H](O)CNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 299887989 ZSLGUHQJZMRMKU-YHJVDBJQSA-N 461.858 2.956 0 1 JFAF CNS(=O)(=O)N1CCC(c2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)CC1 586955980 PUYSYTFEMAMDOZ-UHFFFAOYSA-N 484.003 2.661 0 1 JFAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5ccc(C(=N)N)cc5[nH]4)nc3n2)cn1 587131240 XXOXSFAMIAGDDC-UHFFFAOYSA-N 450.457 2.891 0 1 JFAF N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2C12CCC1(CC2)COC1 963664260 FKMUZEMKOXRKCK-VXKWHMMOSA-N 450.535 2.586 0 1 JFAF CC(=O)Nc1ccc(-n2c(=O)cnc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)cc1 1857614348 DAFROAWZCVOVEB-UHFFFAOYSA-N 470.537 2.630 0 1 JFAF Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(C(=O)O[C@@H](C(=O)NC(C)(C)C)c1no[n+]([O-])c1C)O2 1857635421 QCJLHULFNJDTBG-XXBNENTESA-N 461.515 2.530 0 1 JFAF COc1cc(/C=C2\C(=O)OC[C@H]2Cc2ccc3c(c2)OCO3)cc(OC)c1OC(=O)CN(C)C 1857652730 KVTLXOBQURXWKJ-IKNVNQONSA-N 469.490 2.699 0 1 JFAF COCCCN1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C1=O 2356429479 VZWNONRVGYQGSA-BOCITWAFSA-N 492.963 2.821 0 1 JFAF COc1ccc(NC(=O)N[C@@H]2CO[C@H]3[C@H]2OC[C@H]3Nc2nccc(-c3ccccc3OC)n2)cc1 2356860093 UBNBRSXCQPROGG-PRTQVNTJSA-N 477.521 2.929 0 1 JFAF CCOc1ccc(C(=O)O[C@H]2[C@H](Cc3ccccc3)NS(=O)(=O)[C@H]3C[C@@H]4C=C[C@]23O4)cc1 36388023 CCGDCOQYTXXZLQ-JQCUPSQQSA-N 455.532 2.621 0 3 JFAF O=c1[nH]c2c(O)ccc(CCNCCCS(=O)(=O)CCOCCCc3ccccc3)c2s1 13524348 ZXTJVRVZFBGHKF-UHFFFAOYSA-N 478.636 2.882 0 1 JFAF CCN(CC)c1nc(C)c2nc(SCC(=O)NCCN)n(CCc3c[nH]c4ccccc34)c2n1 40861479 KZASYGXEUGAPEN-UHFFFAOYSA-N 480.642 2.872 0 1 JFAF C=CC1=C(C)C(=O)N/C1=C/c1[nH]c(/C=C2/NC(=O)C(C)=C2CCC(=O)O)c(CCC(=O)O)c1C 85850882 DXWHHYOVLWSVQD-WOEXBRBNSA-N 465.506 2.966 0 1 JFAF endogenous,in-man C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)Cc1cccc(C(F)(F)F)c1 95810235 DXNYPMFBKGSJNE-SVMVAKDDSA-N 497.562 2.953 0 1 JFAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)C3CCOCC3)c2O[C@@H]1CN(C)CC1CC1 95847966 PAXSRODCTPLIBH-IUKKYPGJSA-N 473.614 2.614 0 1 JFAF CN(C)C(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]2N1C(=O)c1ccccc1F 95879200 CRLRZDVISAQONR-JVODISISSA-N 479.552 2.837 0 1 JFAF CC(=O)N1[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@H]1[C@@H](C(=O)N[C@H](C)c1ccccc1)[C@@H]2CO 95879208 CMLLTKPNOAURHO-CCPUVBDBSA-N 461.562 2.803 0 1 JFAF Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)[C@H]2CC[C@@H](CC(=O)O)O[C@H]2CO3)cc1 95888669 CYCKPJCRWPEVAR-LRQRDZAKSA-N 474.535 2.651 0 1 JFAF C[C@H]1CN(c2ncc(C(=O)NC3[C@H]4CC5C[C@H]3CC(O)(C5)C4)c([C@H]3CCCO3)n2)C[C@@H](C)O1 103247122 NXWVVBLDHYPTTK-VEBYGPFDSA-N 456.587 2.611 0 1 JFAF CC(=O)O[C@H]1CCC(C)(C)[C@]2(O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3C(=O)c4ccoc4C[C@@H]3[C@@]12C 138508420 CVNRGMCZFLKLMH-JRCSGKFVSA-N 476.522 2.617 0 1 JFAF C[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](O)[C@@H]1O 168312416 AGZJSRNQZKATFR-SAWWVNKFSA-N 458.440 2.991 0 1 JFAF O=C1[C@H]2[C@@H]3CC[C@H]([C@@H]4CC[C@H]34)[C@H]2C(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 169303564 ZCZUBGDGYWIBGQ-IZULFBDQSA-N 458.006 2.699 0 1 JFAF O=C(OC1CCN(C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1)c1cccc(F)c1 202158889 HMWGORDPNOMBLX-QHCPKHFHSA-N 460.456 2.905 0 1 JFAF CN(C)c1nccc(-c2[nH]c([C@H]3OC[C@](C)(C(=O)N4CCOCC4)CO3)nc2-c2ccc(F)cc2)n1 253693074 XYIHJCCJBGVUKD-RZFKFIIISA-N 496.543 2.649 0 1 JFAF C[C@H]1C=C[C@@H]2[C@H]1C[C@H]1C=CCCC(O)=C3C(=O)N[C@H](C3=O)[C@@H](O)CCNC(=O)C=CC=CC[C@@H]12 299809093 YVLAFZPZBWKPAA-UFZMDGLJSA-N 466.578 2.660 0 1 JFAF C[C@@H]1OC(=O)c2c(O)cc(OCCNc3ccccn3)cc2C=CC[C@H](O)[C@H](O)C(=O)C=C[C@H]1C 299811446 OUTAOFSQGMSHNJ-XNEMMEGOSA-N 482.533 2.724 0 1 JFAF CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4c(F)c(Br)ccc4[nH]3)cc2)CC1 586956482 BLUJPPPYJAWUJP-UHFFFAOYSA-N 481.347 2.984 0 1 JFAF Cc1cc(Br)ccc1OCc1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 586981961 XNPLSHVLCDXIII-UHFFFAOYSA-N 473.371 2.963 0 1 JFAF CCOC(=O)[C@@H]1[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H](C[C@]13CC(=O)c1cc(C)cc(N)c1O3)N2C 587402093 XTVQGCNSLBSXRU-GSYSOHJNSA-N 473.570 2.784 0 1 JFAF C[C@@H]1CN[C@@H]2[C@@H](C1)O[C@]1(CC[C@]3(O)[C@@H]4CC(=O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@]34O[C@]41C)[C@@H]2C 653726481 BAUZILLUIWQORT-FAULQYQOSA-N 459.627 2.587 0 1 JFAF CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@H]1c1ccc(F)c(C)c1 962046445 RAIFTKKNJJZLEJ-KKUQBAQOSA-N 489.547 2.915 0 1 JFAF CCC(=O)N1CCc2nc(N3CCN(Cc4ccc(F)cc4F)CC3)c(N[C@H]3CCOC3)nc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c2ccc(OCc3ccc(Cl)cc3Cl)cc2)[C@H]1C(=O)NO 3817509 QUBAROKNRNUSPP-AZUAARDMSA-N 489.377 2.982 0 1 JFAF COc1ccc([C@](C)(NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)Nc2ccccc2)cc1 27109066 KLKSQGDBANCWRR-ZCYQVOJMSA-N 499.589 2.949 0 1 JFAF CC1(C)C(=O)C=C[C@@]2(C)C1=C(O)C(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](C3=C[C@@H](O)OC3=O)C[C@H]3O[C@]321 39182649 UFLBAMXRHVHVFS-DFAZGOKTSA-N 454.519 2.934 0 1 JFAF CC1=C(C(=O)Nc2nccs2)[C@H](c2cccc(Br)c2)c2c(n(C)c(=O)n(C)c2=O)N1 43017774 RAYGUBJYTARRHZ-AWEZNQCLSA-N 488.367 2.773 0 1 JFAF O=C(NC[C@@H](O)c1ccccc1)c1ccc(N2CCC3(CC2)C[C@H](O)c2cc(F)ccc2O3)nn1 45365895 YAVXHXQBLJBHMD-FCHUYYIVSA-N 478.524 2.934 0 1 JFAF O=C(NCCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)[C@H]1CCCN1Cc1ccccc1 71294864 RUVSOOUPCWXGOS-RUZDIDTESA-N 475.637 2.586 0 1 JFAF CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(O)c(N)c(F)c3)[C@@H]2O)c1 84669483 ULUXWXNJGWECOH-WVBUVRCRSA-N 450.576 2.517 0 1 JFAF C=CC1=C(C)/C(=C\c2[nH]c(/C=C3\NC(=O)C(C)=C3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O 85565564 PMIYFUGIVLGYIZ-YDSWVFJZSA-N 465.506 2.966 0 1 JFAF endogenous,in-vivo COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccncc1)C[C@@H](C)[C@@H](OC)CN(C)C2=O 95688674 MPHSNZGGXIVNOW-IMWIBFENSA-N 484.597 2.673 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2c(NC(=O)Nc3ccc4c(c3)OCO4)cccc2C1=O 95836734 YGXOCGRGPCYRIW-VVBPWWLESA-N 484.553 2.841 0 1 JFAF O=C([C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@H]2N1Cc1cocn1)N1CCCCC1 95879572 ZPDKNBVYWLKNDD-YQIMAOPZSA-N 474.561 2.680 0 1 JFAF CC(C)CCC[C@H](C)[C@H]1CC[C@H]([C@H]2C[C@@H](O)[C@@H]3C[C@H](O)[C@@H](O)C[C@]3(CO)C2=O)[C@]1(C)CCO 96909434 UWPWCNUBZQKCGV-BMTSRLKTSA-N 468.675 2.924 0 1 JFAF C[C@H]1C=NC(S(=O)(=O)N2CC[C@@H]3[C@@H](CO)N(C)c4ccc(-c5ccccc5F)cc4[C@@H]32)=N1 100138303 XWWQXQSAOXPZDK-KIXAIZAISA-N 456.543 2.825 0 1 JFAF O=C1[C@@H](NS(=O)(=O)c2cc3ccc(Cl)nc3s2)CCN1Cc1cc2c[nH]ccc-2n1 102197202 CLQYGQLPEARJLO-HNNXBMFYSA-N 461.956 2.857 0 1 JFAF CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4C[C@@H]5CN[C@@H](C5)C4)cn3)nc2n1C1CCCC1 118586371 VMHOCSPSLUBLHE-LPHOPBHVSA-N 488.596 2.821 0 1 JFAF CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(F)c(F)c2[nH]1 586936824 OBCXKUHJZCEISK-AWEZNQCLSA-N 463.915 2.949 0 1 JFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(S(=O)(=O)NCC(=O)O)cc2)N1 587839825 ITLZFBAPZMFKRU-JEOXALJRSA-N 471.348 2.749 0 1 JFAF COc1n[nH]c2ccc([C@@H]3N[C@H](C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)O)Cc4ccccc43)cc12 963701723 IDESWVZYKIPTJI-HJOGWXRNSA-N 486.528 2.693 0 1 JFAF CC1=C[C@H](CNC(=O)CCC(=O)O)[C@@H](C(C)C)C[C@H]1CC(=O)N1CCN(c2ccccn2)CC1 2356313036 RESYDVSSSFVORN-BHDDXSALSA-N 470.614 2.956 0 1 JFAF CC1(C)C[C@]2(CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)C(CO)(CO)[C@@H]5CC[C@@]43C)[C@@H]2O)C[C@@H]1O 2356533659 NZTRQGTTZYQCOS-DZGVKYKKSA-N 492.697 2.780 0 1 JFAF CC(C)C(=O)CO[C@]12C=CC=COC1=NC1=C(C(C)C)NC(=O)[C@@H](Cc3ccccc3)N1C2=O 2356720993 QAKDEYIVCIBUEC-NIYFSFCBSA-N 463.534 2.874 0 1 JFAF CCN1CCC[C@@H]1CNC(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1cccnc1 12466149 QVSKVHWIRBPLKY-MQNAVGNWSA-N 452.555 2.610 0 3 JFAF O=C(C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1)N1CCN(C2CCCC2)CC1 20211536 MUHLYBGXULTZNZ-UHFFFAOYSA-N 456.612 2.722 0 3 JFAF CCN1CCC[C@@H]1CNC(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@H]1c1cccnc1 245297225 QVSKVHWIRBPLKY-ZQMYSKGWSA-N 452.555 2.610 0 3 JFAF Cc1cccc(C)c1NC(=O)CN1CCN(C[C@H](O)COc2ccc3ncsc3c2)CC1 23247554 VOBBYHJBAIAYRU-IBGZPJMESA-N 454.596 2.909 0 1 JFAF COC(=O)C[C@H]1OC[C@@H]2[C@@H](O)c3cc4c(cc3[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@@H]12)OCO4 26263179 CKOBEWSVCKJMQA-DBBNLKBESA-N 472.490 2.814 0 1 JFAF CCCCCCC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H](O)[C@]1(O)[C@H](C[C@H](O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O 40737356 JXCDGKDLNGJEOP-YWACNLCKSA-N 482.658 2.690 0 1 JFAF Cn1cc(Br)c(C(=O)N2CCN(CC(=O)c3ccc(OC(F)(F)F)cc3)CC2)n1 58569138 RVWHJEXFBMRDTL-UHFFFAOYSA-N 475.265 2.722 0 1 JFAF Cc1cc(C)c2c(c1)C(=O)N([C@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@H](C(C)C)C(=O)N2 82165683 IVMCLONRQZJXCX-FYYLOGMGSA-N 472.630 2.585 0 1 JFAF O=C(NOCCO)c1ccc2[nH]ncc2c1Nc1ccc(I)cc1F 84739620 YMRXJLXWVAGVBT-UHFFFAOYSA-N 456.215 2.704 0 1 JFAF in-vitro CN1CCN(C(=O)c2cccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)N4C)c2)CC1 89464791 DANZDGFOXAPZIE-UHFFFAOYSA-N 457.538 2.966 0 1 JFAF CCCNC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)C1CC1)C[C@@H](C)[C@H](OC)CN(C)C2=O 95679502 XUURLFLPAVFSEL-HYFFOGBASA-N 474.602 2.961 0 1 JFAF CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(C(=O)Cc2ccccn2)C[C@@H]1C 95864857 CZFNYPFIGBHAGJ-XFAGBWLFSA-N 482.581 2.615 0 1 JFAF O=C(C[C@@H]1CC[C@@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1)N1CCC(Cc2ccccc2)CC1 95869100 OQFULMYRVSYSGR-ICDZXHCJSA-N 486.634 2.745 0 1 JFAF O=C(NC1CCC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@H]2N1Cc1ccncc1 95880768 YXWRFANCDPTIEE-ULDOEVFSSA-N 488.563 2.882 0 1 JFAF COc1ccccc1NC(=O)N1C[C@@H](O)COC[C@H]2O[C@@H](CC(=O)NCc3ccccc3)CC[C@@H]21 95886543 VQDYSPCCKSHPFE-ZBJYJBBSSA-N 483.565 2.543 0 1 JFAF CCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Nc4c(C)noc4C)cc3C(=O)N2C)O1 95888133 IMYHLWJJVLECKD-POAQFYNOSA-N 485.541 2.842 0 1 JFAF O=C(Nc1ccc(Cl)cc1)N[C@H]1CC[C@H](CCn2cc(C3(O)CCCC3)nn2)O[C@H]1CO 95907878 CRKZLQDDCDYEJL-QYZOEREBSA-N 463.966 2.813 0 1 JFAF CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)C1CCCCC1)[C@H]1[C@@H](C[C@H]3C)C1(C)C 103148514 ADCYITIEJHRIDA-KNOVOCADSA-N 458.595 2.946 0 1 JFAF CNC(=O)c1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1F 169088146 WECGPIPWODZMMN-HOTGVXAUSA-N 480.544 2.641 0 1 JFAF C[C@@H](N1CCn2nnc(-c3ccccc3)c2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 169339808 DLEZOOPGGRZBPK-WAIKUNEKSA-N 451.481 2.607 0 1 JFAF C[C@H]1C[C@@]2(C)CC(=O)[C@@H]1[C@@H]1C(=O)N(CCCCN3CCN(Cc4ccccc4)CC3)C(=O)[C@@H]12 169370974 HPEQTWUGEGMZOI-FVKFLPKLSA-N 451.611 2.821 0 1 JFAF COc1ccc(-c2c3c(nn2C)CCc2cnc(Nc4ccn(CC(=O)N(C)C)n4)nc2-3)cc1 169702319 MCNDBCCVGAQPNT-UHFFFAOYSA-N 458.526 2.680 0 1 JFAF O=C(NCCc1ccccc1)C1=N[C@@]23CC[C@]1(O)[C@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@H]3C5 299822176 HKIHGXVMQLQUIN-VLECEQJJSA-N 499.611 2.509 0 1 JFAF O=S(=O)(NC[C@@H]1CCCO1)c1ccc(-c2nc3cc(CN4CCOCC4)ccc3[nH]2)cc1 586947451 ZDKNTKUYLIWRME-IBGZPJMESA-N 456.568 2.519 0 1 JFAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)Cn3[nH]nnc3=N)c(=O)c3ccccc23)c(O)c1 587663806 RRQQRKVHJKYYDK-UHFFFAOYSA-N 490.568 2.915 0 1 JFAF Cc1cccnc1-c1ccc2c(c1)CC[C@@H](CNS(C)(=O)=O)N2C(=O)c1ccc(O)cc1O 653663468 RRVGEDSKKYXEEQ-SFHVURJKSA-N 467.547 2.979 0 1 JFAF COc1ccc2cccc(CCNS(=O)(=O)c3ccc(OC)c(N4CCNCC4)c3)c2c1 653724814 ZYXRUBLOBOXBJP-UHFFFAOYSA-N 455.580 2.788 0 1 JFAF CCOC(=O)C[C@@H]1N(C(=O)OCc2ccccc2)CC[C@@]12N[C@H](C(=O)O)Cc1cccc(F)c12 962892847 FAYJDWRQYSXXNV-ZYLNGJIFSA-N 470.497 2.984 0 1 JFAF Cc1ccc([C@@]2(C[C@@H](C)CC(=O)O)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1C 963215572 BHDQBFXFTCBPSV-DBQUTHJWSA-N 450.539 2.529 0 1 JFAF C[C@H]1CN(c2ncc(Cl)c(=Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)[nH]2)C[C@@H](C)O1 1857574548 JPAZTMKUVSFPAZ-GASCZTMLSA-N 474.993 2.724 0 1 JFAF O=C1C[C@@](O)(C(F)(F)F)c2c(n[nH]c2C2CCN(c3nccc(C(F)(F)F)n3)CC2)N1 1857589561 IVJHCMCSSZLVJD-HNNXBMFYSA-N 450.343 2.695 0 1 JFAF CCC[C@H](C)[C@H](N)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)NC=Cc2ccc(cc2)O[C@H]1C(C)C 2356558205 PPJRLNYZNPESCY-GXWFBMCDSA-N 486.657 2.970 0 1 JFAF COc1cc(C=CC(=O)N(CCCCNCCCN)C(=O)C=Cc2ccc(O)c(OC)c2)ccc1O 2356573023 XLJXDBAXSFXJOY-UHFFFAOYSA-N 497.592 2.915 0 1 JFAF CC=C(C)C(=O)O[C@@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCC1=CN[C@H](N)C=C1 2356846740 OQGXHPKLRYEESC-UFPGJGBJSA-N 482.533 2.671 0 1 JFAF C[C@]1(C(=O)NS(=O)(=O)c2ccc(Br)cc2)CCN1C(=O)C1(c2ccccc2)CC1 61927656 BSQCQXYESMRLBT-HXUWFJFHSA-N 477.380 2.977 0 3 JFAF O=C1Nc2ccc(-c3ccc(Cl)cc3)cc2C(=O)N2CC[C@@H](NC(=O)[C@@H]3CSCN3)C[C@@H]12 25201095 INMONPRNQZPCBW-UXPWSPDFSA-N 470.982 2.711 0 1 JFAF biogenic N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)NCCCCc3ccccc3)CC2)cc1 26391082 DWHAWWHOBXRQTJ-UHFFFAOYSA-N 451.575 2.552 0 1 JFAF CC(=O)OC[C@@]1(C)[C@H]2CC[C@@H](CO)[C@@H](C/C=C3/C(=O)OC[C@H]3OC(C)=O)[C@]2(C)CC[C@H]1OC(C)=O 28381785 QWOLPTZGRACMFI-XAAMJPBTSA-N 494.581 2.727 0 1 JFAF O=S(=O)(/C=C/c1ccc2c(c1)OCCO2)CS(=O)(=O)/C=C/c1ccc2c(c1)OCCO2 28641524 UNJDARAPEXSXAA-YDWXAUTNSA-N 464.517 2.658 0 1 JFAF CCOC(=O)[C@@H](C)Oc1cccc2c(=O)n(CC(=O)N(C)c3ccc4c(c3)OCCO4)ccc12 29050511 HUZYVQFEUIVNOA-MRXNPFEDSA-N 466.490 2.766 0 1 JFAF NCCCC[C@@H](N)C(=O)OCO/C(=C1/C(=O)N(C(N)=O)c2cc(Cl)c(F)cc21)c1cccs1 29480120 NDGHDCFKEDLSNI-IAFNSTAXSA-N 496.948 2.808 0 1 JFAF CCN1C[C@@H]2CC[C@H](OC)[C@@]34[C@@H]2C[C@@H]([C@@H]13)[C@@]1(OC(C)=O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC(C)=O 70454762 BBSDIDRWIOUQCQ-WSZOTBRUSA-N 461.599 2.656 0 1 JFAF CCCCO[C@H]1C[C@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)CCNC(=O)OCc2ccccc2)C1 82198459 RRNIRMQDFVKXGL-XXTHSBEZSA-N 491.629 2.612 0 1 JFAF Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NC[C@@H](C)O 82218457 TXEMYCWEPVJKIC-YHYVQYDKSA-N 463.534 2.947 0 1 JFAF O=C(C1CN(S(=O)(=O)c2cccc(Cl)c2Cl)C1)N1C[C@@H]2CN(c3ccncc3)C[C@H]2C1 84690957 FDUJIYONJFFLBW-GJZGRUSLSA-N 481.405 2.604 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3F)ccc2OC[C@@H](C)NC[C@H]1C 95687608 OBJQMGMEOLCCIR-WHSLLNHNSA-N 479.574 2.720 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H](C)N(CCC(F)(F)F)C[C@H]1C 95691844 ICXHXZJPFKZHMO-ZRGWGRIASA-N 495.564 2.817 0 1 JFAF CC(=O)N(C)C[C@H]1Oc2cc(C3=CCCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C 95701427 IMFJIQUOPIEASW-DRSNIGMVSA-N 450.601 2.891 0 1 JFAF C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccccn1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O 95716158 FSRFAIRZDOLMPE-YWOJKNMPSA-N 473.595 2.656 0 1 JFAF CCC(=O)N1CC2(CN(C(=O)Nc3c(C)noc3C)C2)c2c([nH]c3cc(OC)ccc23)[C@H]1CO 95868886 NIEIRRMTBKGJOR-GOSISDBHSA-N 467.526 2.852 0 1 JFAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2nccs2)O1)NCc1ccc(Cl)cc1 95885591 VGHPQXJRMURGME-FUMNGEBKSA-N 466.003 2.612 0 1 JFAF O=C(C[C@@H]1CC[C@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](CO)O1)NCc1ccccn1 95907433 FVTUPQNTNQHFPA-FHWLQOOXSA-N 466.460 2.837 0 1 JFAF COc1ccc(NC(=O)N[C@H]2CC[C@H](CCNS(=O)(=O)c3cccc(Cl)c3)O[C@H]2CO)cc1 95907545 NWUDVHKVRBWOCH-GIVPXCGWSA-N 498.001 2.747 0 1 JFAF C[C@@H]1C=NC(S(=O)(=O)N2CC[C@@H]3[C@H](CO)N(C)c4ccc(-c5cccc(F)c5)cc4[C@@H]32)=N1 100135036 CFWOGHDNLYKEBY-FPNURHQBSA-N 456.543 2.825 0 1 JFAF COc1ccc(C(=O)C(=O)N2[C@@H]3CCC[C@@H]2[C@H]2c4c(cc(OC)cc4OC)CCN2C3=O)cc1 100405938 JIVOOUMBLXKLOX-VIZSFHNOSA-N 464.518 2.784 0 1 JFAF COCCOc1ccc(OC)c([C@H]2OC[C@]3(O)[C@H](Oc4c(OC)cccc4OC)OC[C@H]23)c1 103192776 TZLCRRPJTRAHDB-HGYDTUITSA-N 462.495 2.592 0 1 JFAF Cc1cccc2sc(NC(=O)C3CCC(C/N=c4/c(N5CCOCC5)c(O)c4=O)CC3)nc12 103533660 OMEDNAIVZPFHRF-PLRJNAJWSA-N 468.579 2.729 0 1 JFAF CCOc1cccc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCCN2CCN(C)CC2)c1 104187695 OMOHMPSMZATMPU-UKILVPOCSA-N 450.583 2.931 0 1 JFAF COc1ccc(Cl)cc1C[C@H]1CNC(=O)[C@@H](C)N(S(=O)(=O)c2ccc(Cl)cc2)C1=O 115437424 CCOWSWITRLWGCS-OCCSQVGLSA-N 471.362 2.897 0 1 JFAF COc1ccc(Cc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)cc1S(=O)(=O)N1CCOCC1 586956770 HHLIRCDIWGGERT-UHFFFAOYSA-N 467.450 2.505 0 1 JFAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2ccccc2C(=O)c2c1ccc(S(=O)(=O)O)c2N 587407679 CCQKEOHLGQAJDD-HSZRJFAPSA-N 450.472 2.860 0 1 JFAF CN(CC(=O)O)S(=O)(=O)c1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587605172 BIWRAGBYVUIKEQ-XUZZJYLKSA-N 483.498 2.974 0 1 JFAF Cc1cccnc1N(C(=O)c1ccc(-c2cnn(C)c2-c2nc(=O)o[nH]2)cc1)[C@@H]1CCCNC1 1772581150 LLEAIBZCLLZYTH-GOSISDBHSA-N 459.510 2.533 0 1 JFAF Cc1c(C(=O)N2CCC[C@H]3[C@@H]2CCCN3C(=O)OC(C)(C)C)cnn1-c1nc(=O)c2cccn2[nH]1 1857588791 JTLKQANUNCSVJS-ROUUACIJSA-N 481.557 2.521 0 1 JFAF CNc1cc(F)cc2c3c(N4CC[C@H](N(C)C)C4)[nH]c(CNC(=O)c4cnc(C)o4)nc-3nc12 1857650908 NMGQSFUMNCUNPI-AWEZNQCLSA-N 466.521 2.610 0 1 JFAF NCCCC[C@H](N)C(=O)OCO/C(=C1/C(=O)N(C(N)=O)c2cc(Cl)c(F)cc21)c1cccs1 1538277 NDGHDCFKEDLSNI-YWMAMYRUSA-N 496.948 2.808 0 1 JFAF CCCCn1c(=O)c2nn(S(=O)(=O)c3cccc4cccnc34)cc2n(CCCC)c1=O 13473881 FOKSTVPKMUSRIK-UHFFFAOYSA-N 455.540 2.745 0 1 JFAF CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1 13589580 WKXYWPGXIYWMSC-RDPSFJRHSA-N 470.591 2.832 0 1 JFAF CSc1ccc(-c2ccc3c(c2)C(=O)N2CCN(C(=O)[C@@H](N)C(C)C)C[C@@H]2C(=O)N3)cc1 25205040 LRDNTTXRSAZCMR-RTWAWAEBSA-N 452.580 2.664 0 1 JFAF biogenic O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCC(n2c(=O)oc3cc(F)ccc32)CC1 26498706 GUROZSUTVHXVSF-UHFFFAOYSA-N 473.526 2.995 0 1 JFAF N=C(N)c1cccc(C(=O)N[C@@H](C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2)c1 27849057 FKTADJWVUKTMSY-HSZRJFAPSA-N 459.525 2.930 0 1 JFAF CC[C@H](C)CC(=O)O[C@@H]1OC=C(COC(C)=O)C2=C[C@H](OC(=O)CC(C)(C)OC(C)=O)[C@]3(CO3)[C@H]21 36419173 QJEWSMDVLSEWAR-GIQWZMCASA-N 494.537 2.738 0 1 JFAF biogenic,in-vitro CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc([C@H]3COCCO3)c2)CC1 58502242 NGSPCALCYZCXEJ-RBZQAINGSA-N 460.521 2.740 0 1 JFAF COC(=O)[C@]12CN(C)C[C@](C(=O)OC)(C1=O)[C@H](c1ccc(F)cc1)N(C)[C@H]2c1ccc(F)cc1 58655404 ZEWPCTBEIMKDSX-OTLGMJNYSA-N 472.488 2.526 0 1 JFAF COC(=O)[C@H](CO)NC(=O)N1CCC2(CC1)C(=O)N(c1cccc(F)c1)[C@H]2c1ccc(Cl)cc1 62212985 FUZVBBODDATMKP-PMACEKPBSA-N 489.931 2.893 0 1 JFAF CNc1nc(-c2ccc3c(N)[nH]nc3c2)cc(N2C[C@@H](C(=O)NC3CCCCC3)OC[C@H]2C)n1 71296700 ANERBUIPYRATIP-VLIAUNLRSA-N 464.574 2.686 0 1 JFAF CCCCO[C@H]1C[C@H](C(=O)N[C@H](CO)Cc2ccccc2)N(C(=O)c2cccnc2SC)C1 82198229 HFFZHTJHLATUIY-JAXLGGSGSA-N 471.623 2.923 0 1 JFAF CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccc(Cl)cc2C1=O 82237074 XHPQAAMQUYTDET-HXUWFJFHSA-N 464.994 2.522 0 1 JFAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc4c(c3)OCO4)ccc2OC[C@@H](C)NC[C@H]1C 95691545 WNEJENAGGFCDCH-LNPFQXMTSA-N 469.538 2.761 0 1 JFAF O=C(C[C@H]1C[C@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@H]2[C@H](CO)O1)NC1CCCC1 95796854 QEQQWISGTUXKAY-HJBWUJCXSA-N 451.523 2.777 0 1 JFAF O=S(=O)(c1ccccc1)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4cncnc4)cc3)[C@H]2C1 95874101 PCFAVEZINIGRQN-UBFVSLLYSA-N 464.591 2.757 0 1 JFAF COc1ccc(Nc2ncc3ncc(=O)n(-c4ccc(NC(=O)/C=C/CN(C)C)cc4)c3n2)cc1 96933688 ZVPLRCNYKVNOMV-SNAWJCMRSA-N 471.521 2.984 0 1 JFAF COc1ccc(C(=O)C2CCN([C@@H]3CCN(Cc4nc5sc(C)cc5c(=O)[nH]4)C3=O)CC2)cc1 142608085 VQOYZZRRBUAATK-HXUWFJFHSA-N 480.590 2.997 0 1 JFAF CN1C[C@]2(CCN(C(=O)c3nn4c(C(F)(F)F)cc(C5CC5)cc4c3Cl)C[C@@H]2O)OC1=O 169346693 YIRQFYFKDXBHEL-LIRRHRJNSA-N 472.851 2.912 0 1 JFAF O=C(CN1c2nc(N3C[C@@H]4C[C@H]3CO4)cc(=O)n2CC[C@H]1C(F)(F)F)c1ccc(F)c(F)c1 210880327 MPBVSJSRDBMYDK-DCGLDWPTSA-N 470.398 2.523 0 1 JFAF COc1ccc(F)cc1-c1c(F)cnc2[nH]c(C3CCN(CC(=O)N4CC(O)C4)CC3)cc12 226069233 FDOWFKPWAZQJGE-UHFFFAOYSA-N 456.493 2.899 0 1 JFAF COc1cc2c3c(c1)O[C@@](C)(CN1C(=O)c4ccccc4N/C1=C\N1CCOCC1)[C@@H](C2)C3=O 587441169 DMGDAAHRQWRNOX-GPVJHDRCSA-N 461.518 2.900 0 1 JFAF CC(C)(C)OC(=O)N1CC2(C1)C[C@@]1(CO2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962660413 HIDNNUNRIOOPOL-JWQCQUIFSA-N 453.539 2.939 0 1 JFAF CC=C(NC(=O)c1cccc(NC=O)c1O)C(=O)O[C@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](CC)C(=O)O 2356496432 JLINBAUQGJKNRS-DSEONOSFSA-N 492.525 2.595 0 1 JFAF CC=C(C)C(=O)O[C@H](C)[C@](C)(O)C(=O)O[C@@H](C)[C@H](OC(C)=O)c1cc(OC)c2c(c1)OCO2 2356611157 MGXBHXWLMRDDSL-YDSUOOOFSA-N 466.483 2.609 0 1 JFAF CN1[C@H](CCC(=O)NCc2ccco2)CNC(=O)[C@H]2[C@H]1CCN2Cc1ccc(C(F)(F)F)cc1 2356866285 WEQGKLXATYWYTN-SYYKKAFVSA-N 478.515 2.768 0 1 JFAF CNC(=O)[C@H]1CC=C[C@H]1n1cnc2c(NCc3ccccc3I)ncnc21 29132314 WFTSGWJZPFCMCC-DZGCQCFKSA-N 474.306 2.906 0 1 JFAF CCc1cnc(N2CCC(Oc3cc(N4CCc5cc(S(C)(=O)=O)ccc54)ncn3)CC2)nc1 68245910 WYMVBMLZEOFMPL-UHFFFAOYSA-N 480.594 2.975 0 1 JFAF Cc1nc(NCC2CCC2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1 84616219 XFWQWCTYZPFUSG-FCNFAXOHSA-N 455.584 2.788 0 1 JFAF C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)c1cccnc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O 95700800 VIEISNYHPONQIZ-SHZGKAHASA-N 473.595 2.656 0 1 JFAF C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccncc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O 95709310 NXXOCRRXVSJYLQ-QXRQBFGISA-N 473.595 2.656 0 1 JFAF O=C(NCC1CC1)[C@H]1[C@H]2c3ccc(-c4ccccc4F)c(=O)n3C[C@@H]([C@@H]1CO)N2Cc1cccnc1 95881600 PGXATXJTQODNDY-DTGGKOQTSA-N 488.563 2.739 0 1 JFAF O=C(C[C@H]1C[C@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccccn1 95902050 WYDHQCWIOCTAOJ-USHXRURQSA-N 451.523 2.521 0 1 JFAF CN(Cc1ccc(-c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)c(Cl)c1)S(C)(=O)=O 144829589 ASMVRNAHTINBOO-UHFFFAOYSA-N 487.969 2.810 0 1 JFAF CNC(=O)c1cc(CSc2nc(NCCO)c(C#N)c(-c3ccc(OC)cc3)c2C#N)ccn1 145983669 FKGGVWWJVXWSTL-UHFFFAOYSA-N 474.546 2.952 0 1 JFAF CC[C@]1(C)O[C@]2(OC[C@H]([C@@H]3OC(=O)C(O)=C3O)O2)C(OC(C)C)=C1c1ccc(S(C)(=O)=O)cc1 169292490 MBTGYDZRJVXFEL-KKPDNJFZSA-N 496.534 2.747 0 1 JFAF CO[C@H]1CCN(c2c(NC(=O)c3nc(-c4cc(C)ccc4F)sc3N)cnn2C)CC[C@@H]1N 169699373 NGPNLMZIIIPAHQ-RDJZCZTQSA-N 473.578 2.768 0 1 JFAF CN(C)C(=O)c1cc2cnc(Nc3ccc(N4C[C@H]5CNC[C@@H]5CC4=O)cn3)nc2n1C1CCCC1 205543230 PXFIUPLVBBAUKD-FUHWJXTLSA-N 488.596 2.959 0 1 JFAF C[C@]1(c2ccc(S(=O)(=O)NCC(=O)O)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587610453 XSVGKVBBKSGATK-NZQKXSOJSA-N 469.471 2.632 0 1 JFAF O=C(Cc1ccc(N2C(=O)N[C@H]3CCS[C@H]3C2=O)cc1)N1CCC(N2CCCCC2)CC1 618016372 QXFYFTMIWDFWQF-RBBKRZOGSA-N 456.612 2.636 0 1 JFAF C[C@@H](CO)n1cc(C(=O)c2cncc(NC(=O)Cn3cc(C(F)(F)F)nn3)c2)c2cncc(F)c21 1772571489 QZPYQTRWBJMZDO-NSHDSACASA-N 491.405 2.604 0 1 JFAF C[C@H](Oc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)c(F)c1O)[C@H](O)c1cnc(=N)[nH]c1 1857597814 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CCCCCOc1ccc(C[C@H](NC(=O)[C@@H]2CC(=O)N(C)[C@H]2c2cccnc2)C(=O)O)cc1 27858636 SAWNEBBEUABBIH-GIWBLDEGSA-N 453.539 2.982 0 1 JFAF C[C@H]1CN(S(=O)(=O)C[C@]23CC[C@H](CC2=O)C3(C)C)CCN1c1ncc(C(F)(F)F)cn1 40874002 YPZKUFKIMASZDI-IQUTYRLHSA-N 460.522 2.731 0 1 JFAF CCCCc1c(-c2ccc(O)c(-c3cn(CCOCCOCCN)nn3)c2)n(C)c2nccnc12 43080399 LYHRQBXXFURIAR-UHFFFAOYSA-N 479.585 2.934 0 1 JFAF CCCCO[C@@H]1C[C@@H](C(=O)N2CC[C@H](NC(C)=O)C2)N(C(=O)c2c(-c3ccccc3)noc2C)C1 82199364 IBFATBCLHZOHJR-BDTNDASRSA-N 482.581 2.787 0 1 JFAF CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1[C@@H](C)CC 82235480 NYPGYPIEAWDSSX-BWAGFHJFSA-N 458.603 2.503 0 1 JFAF O=C(Cc1ccccn1)N[C@@H]1CC[C@H](CCNC(=O)c2cc(Cl)cc(Cl)c2)O[C@@H]1CO 95675226 KCRDNBZRFZAOKR-VAMGGRTRSA-N 466.365 2.776 0 1 JFAF CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C(=O)c2ccccn2)C[C@H]1C 95687343 XKEPQCSPPKHKDG-QZMQVMSPSA-N 468.554 2.686 0 1 JFAF COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OC[C@@H](C)NC[C@H](C)[C@@H](OC)CN(C)C3=O)cc1 95688126 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COc1cc([C@@H]2c3cc4c(cc3[C@@H](CCN3CCOCC3)[C@@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O 13827908 RYHXUNSAUCPEQT-GPSVJYLHSA-N 497.544 2.879 0 1 JFAF COc1cc(/C=C\C(=O)NCCCCN(CCCN)C(=O)/C=C\c2ccc(O)c(OC)c2)ccc1O 14712776 KVWGMVKLGMSMQY-JMVBYTIWSA-N 497.592 2.915 0 1 JFAF CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)[C@H]1C(=O)OCC(=O)NCc1ccccc1OC 23486171 DKLCDWFRVSHFNL-OBVHCKHUSA-N 474.510 2.589 0 1 JFAF CN(C)c1ccc(-c2ccnc(N[C@@H]3CO[C@@H]4[C@@H](NC(=S)NC5CCCCC5)CO[C@H]34)n2)cc1 36369286 HBASCOLXGMBHRJ-KAOXLYBCSA-N 482.654 2.953 0 1 JFAF biogenic CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)NC(C)(C)C)CC[C@@H](N[C@@H]2CCOC[C@H]2F)C1 66097564 YYXLRFDKKPKCMM-KSNCWDBZSA-N 452.615 2.691 0 1 JFAF COc1cc(Cl)c(Cc2ncc(-c3ccsc3)s2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 71294929 DUODGHDKDRTFFY-GRARQNNCSA-N 483.995 2.639 0 1 JFAF O=C(N[C@H](Cc1ccccc1)C(=O)N[C@@H]1CCCCNC1=O)c1csc(-c2ccccc2)n1 82068935 IAPNKCLYPVBRJV-WOJBJXKFSA-N 462.575 2.936 0 1 JFAF COCC(=O)N1CCCN(c2nc(NCCCOC(C)C)c3cc(OC)c(OC)cc3n2)CC1 82118907 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O=C(CCN1CCCCC1)N[C@@H]1C=C[C@H](CC(=O)N2CCC(Cc3ccccc3)CC2)O[C@H]1CO 95907902 PEGQBIWEYUPTGG-CYXNTTPDSA-N 483.653 2.535 0 1 JFAF CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn([C@H](Cc4ccccc4)C(=O)O)c3c2F)CC1 103173477 JQTSMAZENWZOHW-GOSISDBHSA-N 471.460 2.598 0 1 JFAF COC(=O)[C@]1(CCSC)N[C@@H](c2ccc(O)cc2)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21 169354910 NKHFTZBGCLGXNM-CROMWVBPSA-N 458.511 2.646 0 1 JFAF O=C(c1ccc(C(F)(F)F)cc1-n1nccn1)N1CCOC[C@H]1Cc1cccc(-n2nccn2)c1 205639751 APWITTXYMQNNTN-LJQANCHMSA-N 483.454 2.951 0 1 JFAF COc1ccc(CC2=NN3C([C@H](CCc4ccccc4)[C@H](C)O)=N[C@H](C)[C@H]3C(=O)N2)cc1OC 254096181 OEARZJQHCLLMGS-MXBPETCHSA-N 464.566 2.791 0 1 JFAF COc1ccc(Cc2nn(CCC(=O)Nc3ccc(S(N)(=O)=O)cc3)c(=O)c3ccccc23)cc1 299830070 MFFZSURMOAKCHJ-UHFFFAOYSA-N 492.557 2.672 0 1 JFAF C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1[C@H](C)CC 299876188 FFLUUXLRVNZUEJ-YHYVQYDKSA-N 491.032 2.932 0 1 JFAF CCOC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)CC[C@@]12N[C@H](C(=O)O)Cc1ccc(O)c(C)c12 963528509 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JXBOLHQDCLJVTP-CQSZACIVSA-N 458.536 2.730 0 1 JFAF COc1cc(/C=C/S(=O)(=O)N2CCN(Cc3cc4cnccc4[nH]3)C(=O)C2)sc1Cl 13493292 JDUZGIQKFOYSON-XVNBXDOJSA-N 466.972 2.931 0 1 JFAF COc1ccc(S(=O)(=O)Nc2cc(I)ccc2C)cc1N1CCNCC1 27646677 FYTBHBJWQAFBSW-UHFFFAOYSA-N 487.363 2.819 0 1 JFAF Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4c(C)cccc4C)CC3)ccc2o1 28099717 HWCAHWFWTGNIBN-HXUWFJFHSA-N 452.555 2.749 0 1 JFAF Cc1cn([C@H]2CC[C@@H](OCP(=O)(OC(=O)OC(C)C)OC(=O)OC(C)C)O2)c(=O)[nH]c1=O 28650038 KPKVOCPQWYYHFF-KGLIPLIRSA-N 478.391 2.771 0 1 JFAF C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCN(C(=O)c3cccn3C)CC2)cc1 84710362 BMCRIVSNCITINR-OAQYLSRUSA-N 452.599 2.919 0 1 JFAF COC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NS(=O)(=O)c4cccc(F)c4)cc3C(=O)N2C)O1 95889068 BVHGDLJKDXBORL-LKUPVBHCSA-N 492.525 2.570 0 1 JFAF COc1ccc(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cc([C@H](O)CO)cc34)c2)cc1 114343562 SVDPMUQDJQIHAL-JOCHJYFZSA-N 487.516 2.627 0 1 JFAF C[Si](C)(C)CCOC(=O)[C@@H]1[C@@H]2CC(=O)[C@H](c3cc(O)ccc32)[C@@H]1C(=O)OCCN1CCOCC1 195318224 BUZQWVQHRLWSEI-PNJWGLBASA-N 489.641 2.535 0 1 JFAF NC(=O)n1cc(NC(=O)N2[C@H](C(=O)NCc3cncc(Cl)c3)C[C@@H]3C[C@@H]32)c2ccccc21 205053447 WGCYZVNNJOHHHV-AGRHKRQWSA-N 452.902 2.928 0 1 JFAF Cc1nnn(C23C[C@H]4C[C@@H](CC(COc5cc(F)c(C(=O)NS(C)(=O)=O)cc5Cl)(C4)C2)C3)n1 225255247 NKVZACURZPTFTN-SUXCYGLUSA-N 497.980 2.838 0 1 JFAF CC(=O)O[C@H]1[C@H]([C@H]2CC[C@H]3C(C)(C)CCC[C@@]32C)[C@H]2[C@@H]3[C@@H](OC(=O)[C@@]31O)O[C@@H]2OC(C)=O 238786427 KAVMIISMBMAQJC-JPRUFCAPSA-N 450.528 2.556 0 1 JFAF NC(=O)c1[nH]c(=Nc2ccc3ccccc3c2)sc1NC(=O)c1ccc(Cn2cnnn2)cc1 473179101 PVYWRGKNATVPLE-UHFFFAOYSA-N 470.518 2.848 0 1 JFAF CCCCNS(=O)(=O)c1ccc2[nH]c(-c3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)nc2c1 586946881 QZHRHSASZBDZFB-QGZVFWFLSA-N 492.623 2.766 0 1 JFAF COC(=O)c1cc(Br)c2[nH]c([C@@](C)(N)c3ccc(S(=O)(=O)O)cc3)nc2c1 586960559 ZVZYASCHCKOOMF-KRWDZBQOSA-N 454.302 2.581 0 1 JFAF CC1(C)CC(=O)C[C@]2(C1)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)Cc1ccccc12 963733600 WRSLDUZHUWTRGJ-AOJNWGRGSA-N 450.535 2.693 0 1 JFAF Cc1cnc(NC(=O)C2CC2)nc1-c1c[nH]c2c(NC(=O)[C@@H](C)N3CCN(C)CC3)cccc12 1857617882 IMKONRLYDLGQAV-MRXNPFEDSA-N 461.570 2.856 0 1 JFAF CN(CCc1ccccn1)C[C@@H]1CN2CC[C@H]1C[C@H]2CNS(=O)(=O)c1ccc(Cl)cc1 2356458123 HPCOCPFYCODHPE-JQVVWYNYSA-N 463.047 2.898 0 1 JFAF CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H]([C@@H](C)O)CC[C@@]43O)C2)[C@@H]1O 2356787338 BITFXPNIMNKNER-RXHYBJRZSA-N 494.669 2.928 0 1 JFAF COc1cccc(CO[C@H]2C[C@H](C(=O)NCCc3ccc(F)cc3)N(C(=O)c3cnccn3)C2)c1 785902 BEYTYTTXIKEALK-LADGPHEKSA-N 478.524 2.783 0 1 JFAF COc1cc2c(cc1OC)C(=O)N([C@@H]1CCCN(CCCOc3ccc(C(N)=O)cc3)C1)CC2 13558953 HOLBSRRPMKELFY-HXUWFJFHSA-N 467.566 2.735 0 1 JFAF O=C1[C@H]2C[C@H](n3nc(O)n(Cc4ccccc4)c3=O)C=C[C@H]2C(=O)N1c1ccc(Br)cc1 18252235 ZQBBZDNYYFYSQS-QRVBRYPASA-N 495.333 2.868 0 1 JFAF COC(=O)c1cn([C@@H]2CO[C@@H]3[C@@H](OC(=O)Nc4ccc(Oc5ccccc5)cc4)CO[C@H]32)nn1 25418184 TUIMLOZGSLVESN-IVAOSVALSA-N 466.450 2.813 0 1 JFAF biogenic CCOC(=O)CCC(=O)Nc1ccc2c(c1)O[C@](C)(COc1ccc(C(=N)N)cc1)CN2C 40430160 NFDSFSRYJVNLCI-DEOSSOPVSA-N 454.527 2.919 0 1 JFAF NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1 82085043 NOOKXZGWGTZIQR-SFHVURJKSA-N 494.504 2.751 0 1 JFAF CCCC(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccccc2)nn3CC(=O)NCc2ccco2)C1 82222906 UPMFAXWWGPFQDN-UHFFFAOYSA-N 473.533 2.986 0 1 JFAF CNC[C@@H]1Oc2c(NC(=O)Nc3ccc(OC)cc3)cccc2C(=O)N([C@@H](C)CO)C[C@H]1C 95833594 MNZQRFVQCQGZAM-XFQAVAEZSA-N 456.543 2.779 0 1 JFAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1ccccn1)CC31CN(C(=O)c2ccccn2)C1 95868576 UPBWWULNPBGGAN-HSZRJFAPSA-N 469.545 2.910 0 1 JFAF O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccc2c(c1)OCO2 95899599 QMCTVSBWWAXRIG-ODQDCYGBSA-N 494.544 2.855 0 1 JFAF COc1ccc2c(c1)CCN1C(=O)[C@@H]3CCC[C@@H]([C@H]21)N3C(=O)C(=O)c1cc(OC)c(OC)c(OC)c1 100405794 KSUDXUGCKPEOSE-JTAQYXEDSA-N 494.544 2.793 0 1 JFAF CC1(C)OC[C@@]2([C@@H](O)CC(=O)O)[C@@H]1CC(=O)[C@@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@]321 100783054 SZSLZBYOLTYIOE-OCRFGYPDSA-N 488.533 2.658 0 1 JFAF endogenous,in-man CC(C)(O)[C@@H]1CC(=O)[C@@]2(C)[C@H](CC[C@]3(C)[C@@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]423)[C@@]1(C)[C@H](O)CC(=O)O 104366105 OZOFRBKHLATMMU-FCRXWEBUSA-N 490.549 2.640 0 1 JFAF in-man COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cn(Cc3ccc(O)cc3)nn1)CC2 169341135 GFFUVXLCPJVTGV-UHFFFAOYSA-N 465.554 2.618 0 1 JFAF NCCC(=O)N1Cc2ccccc2-c2c(nnn2-c2ccc(C[C@H](N)C(=O)O)cc2)-c2ccccc21 584905260 LNMCNCFOHZPTDX-QFIPXVFZSA-N 482.544 2.751 0 1 JFAF in-vitro CC(C)(C)OC(=O)N1CSC[C@H]1c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 587040667 QFMVJNBDJRXZLY-INIZCTEOSA-N 454.574 2.566 0 1 JFAF O=C(c1ccc2nc(-c3c(F)c(F)c(S)c(F)c3F)[nH]c2c1)N1CCN(CCO)CC1 587133794 CXFZWRSQJHPWAQ-UHFFFAOYSA-N 454.449 2.825 0 1 JFAF C[C@H](NS(=O)(=O)c1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1)C(=O)O 587610396 XRFKKDCXSWLXBL-MCVWCKRISA-N 469.471 2.847 0 1 JFAF COC(=O)[C@@H]1CN(Cc2ccccn2)C(=O)[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587760837 MCQHROMXJUCYTI-QOKQMOMRSA-N 462.319 2.544 0 1 JFAF O=C(NCc1ccc(CNS(=O)(=O)c2ccc3c(c2)CCO3)cc1)c1scc2c1OCCO2 1772626319 WCLRBHZXXFAPCR-UHFFFAOYSA-N 486.571 2.863 0 1 JFAF C[C@@]1(c2ccc(NS(=O)(=O)C(F)(F)F)cc2)NC(=O)N(CC(=O)c2ccc(F)cc2F)C1=O 1857554204 UTMVVFLBXNFGES-SFHVURJKSA-N 491.394 2.876 0 1 JFAF C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCN(c2cccc(Cl)n2)CC1 1857642785 VJKGFDGDSXHIFU-NRFANRHFSA-N 498.027 2.584 0 1 JFAF CC(=O)N[C@@H](Cc1ccc(OC(C)=O)cc1)C(=O)N1CCC[C@H]1C(=O)NC1C2CC3CC(C2)CC1C3 1857749042 WHBMDCNHPROQTB-TWNFBKDSSA-N 495.620 2.591 0 1 JFAF CCO[C@@H](C)NC(=O)CC1(O)C=C(Br)C(OC)(OCC)C(Br)=C1 2356447218 XKSUTLAGTIILDT-ISAOAKOHSA-N 457.159 2.557 0 1 JFAF CC[C@H]1CCCNC(=O)[C@H](CC)CCC[C@H](C)CC[C@@H]1O[C@@H]1O[C@H](C)[C@H](O)[C@H](NC(C)=O)[C@H]1O 2356497010 WEVZGKSDDNCUFL-QMAKJHDCSA-N 484.678 2.892 0 1 JFAF COc1cccc(CO[C@H]2C[C@H](C(=O)NCc3ccccc3OC)N(C(=O)c3cnccn3)C2)c1 784941 SDLZLAWKARRXKN-JTHBVZDNSA-N 476.533 2.610 0 1 JFAF Cc1cccc2c1NC(=O)[C@H](C(C)C)N([C@H](C(=O)NCCN1CCOCC1)C1CCCCC1)C2=O 786762 GCVAHRWIBFSIAL-ZEQRLZLVSA-N 484.641 2.811 0 1 JFAF CCOC(=O)CC[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)OCC 6002366 YCHJBXHLWNTRGE-YADHBBJMSA-N 484.549 2.915 0 1 JFAF COc1cc(NC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCCCCC4)ccc32)cc(OC)c1 8586028 NAURCZBOWCRDNX-UHFFFAOYSA-N 489.550 2.815 0 1 JFAF CN(C)CCn1c(=O)n(Cc2ccc(C(=O)Nc3ccccc3N)cc2)c(=O)c2ccccc21 28826547 GLVKGOKWCOFFOB-UHFFFAOYSA-N 457.534 2.608 0 1 JFAF CC(C)[C@H](NC(=O)c1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C 29550543 YDBVZFDDDJWMDK-KURKYZTESA-N 469.504 2.704 0 1 JFAF COc1cc(F)c(CC(=O)N2CCN(c3nc(Nc4cc(C)[nH]n4)c4cccn4n3)CC2)c(F)c1 64746684 CFXACTJFCDMPJK-UHFFFAOYSA-N 482.495 2.683 0 1 JFAF in-vivo CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1C 82166050 LIUCTMKLIJOQBM-DENIHFKCSA-N 458.603 2.565 0 1 JFAF CC[C@@H](C)[C@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 82166506 BIWCJMRCSGMYTA-QKYMMTCKSA-N 496.652 2.977 0 1 JFAF O=C(NC[C@@H]1CCCO1)[C@@H]1C[C@@H](O)CN1c1nc(-c2ccc(I)cc2)cs1 82194317 AEIWBBOSXDVBAA-VYDXJSESSA-N 499.374 2.650 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3C)ccc2OC[C@@H](C)NC[C@H]1C 95689381 ZDHXOKWVDFHFNO-JBYIUTFZSA-N 475.611 2.889 0 1 JFAF O=C(C[C@H]1C=C[C@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1)N1CCC(Cc2ccccc2)CC1 95795913 ALYQGPHSYLUEOP-VJTSUQJLSA-N 484.618 2.521 0 1 JFAF COc1cccc(S(=O)(=O)N2CC3(CCN(C)CC3)c3c(n(C)c4cc(OC)ccc34)[C@H]2CO)c1 95796168 KBTZKDLFUBOOBV-HSZRJFAPSA-N 499.633 2.897 0 1 JFAF CCOc1ccc(C(=O)O[C@H]2[C@H](Cc3ccccc3)NS(=O)(=O)[C@H]3C[C@H]4C=C[C@]23O4)cc1 103109339 CCGDCOQYTXXZLQ-XALOWKIYSA-N 455.532 2.621 0 1 JFAF Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(N3CCc4ccc(C(=O)O)cc4C3)c2c1=O 115622429 FWGPOEFZQRICKU-UHFFFAOYSA-N 471.517 2.879 0 1 JFAF CN1[C@H]2C[C@H]3[C@@H]4C[C@@]5(O[C@H](CO)CC5=O)O[C@]4(C)OC[C@H]3[C@@H]1Cc1c2n(C)c2ccccc12 198797696 SIUVLTXMJUQAMG-CLTHQFNZSA-N 452.551 2.542 0 1 JFAF CC(=O)Oc1ccc(C2=C3OC(=O)C(c4ccc(OC(C)=O)c(OC(C)=O)c4)=C3OC2=O)cc1 238755604 SJAILULFYPLLSV-UHFFFAOYSA-N 464.382 2.699 0 1 JFAF CC[C@H](C)[C@@H]1Oc2ccc(cc2)/C=C\NC(=O)[C@H](CC(C)C)NC(=O)[C@H]1NC(=O)[C@@H]1CCCN1C 257439620 HURFCPCPTXOVJN-HNLAEHFNSA-N 484.641 2.691 0 1 JFAF endogenous,in-man OC[C@H]1O[C@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4C[C@@H]5C[C@@H]5C4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O 1772651766 WDBIPGHUEJEKTC-XYPLRTHCSA-N 460.954 2.623 0 1 JFAF CN1C(=O)S/C(=C\c2cc(OCCc3cnc(=N)[nH]c3)c(O)cc2Br)C1=O 1857571827 QBQIBONGYOABKV-RZNTYIFUSA-N 451.302 2.645 0 1 JFAF Cc1cnc(Nc2cc(N3C[C@H](C)N[C@H](C)C3)cc(S(C)(=O)=O)c2)[nH]c1=Nc1cccc(CO)c1 1857631071 FQYCDBIRUYJZLI-HDICACEKSA-N 496.637 2.777 0 1 JFAF CO[C@@H]1[C@H](OC(=O)C=CC=CC=CC=CC(=O)O)CC[C@]2(O)CO[C@](C)([C@@H](O)CC=C(C)C)[C@H]12 2356509113 CTJMHUNIVHCSLW-FWLVDMNMSA-N 476.566 2.870 0 1 JFAF COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21 2356761641 SULMLOVGLFJYEB-OZOVBHBASA-N 466.692 2.842 0 1 JFAF C[C@H](C(=O)NCCN1CCCC1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3ccccn3)[C@H](C)[C@@H]2[C@@H]1O 2356844567 NWQJXWSOYJQUAC-AVZFRFKYSA-N 470.658 2.851 0 1 JFAF C[C@]1(C(=O)NS(=O)(=O)c2ccccc2OC(F)(F)F)CCN1C(=O)Cc1ccccc1 61925926 IVJHHDIWPLHSFN-LJQANCHMSA-N 456.442 2.624 0 3 JFAF O=C(N[C@@H]1c2ccccc2C2(CCN(C(=O)c3ccc4c(c3)OCCO4)CC2)[C@H]1O)c1cccnc1 11995383 PRKQTAASKLURBQ-RPBOFIJWSA-N 485.540 2.872 0 1 JFAF COCCNC(=O)CC[C@]12CC[C@](C)(O)C[C@H]1C(C)(C)C[C@@H]2NS(=O)(=O)c1ccccc1 12531628 MMHLELYHPVNLNY-TZYAJKAJSA-N 466.644 2.844 0 1 JFAF biogenic COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](Cc2ccncc2)C(=O)O)cc1 13440890 SUYNSIFEYPBAHM-HXUWFJFHSA-N 470.503 2.706 0 1 JFAF COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C(C)=C/c4cccnc4)CC3)[C@@H]1CO2 26738217 GEBHRBBICJPJRU-BFAOIYKGSA-N 464.566 2.931 0 1 JFAF C[C@@H]1C[C@@]23C[C@@H]4C(C)(C)[C@@]5(C[C@]4(CN2C1=O)N(C)C3=O)C(=O)Nc1c5ccc2c1C(=O)CC(C)(C)O2 36378654 OCDHXMNIGVKHJP-KDGWDJQTSA-N 491.588 2.888 0 1 JFAF CCCC[C@@H](C)[C@H]1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O1 40554675 ZKSLFHXTWGEITF-VBRDFVIOSA-N 487.641 2.891 0 1 JFAF CCOc1ccccc1-c1nc(C(=O)N[C@@H](C(=O)N[C@@H]2CCCCNC2=O)C(C)C)cs1 82070069 BYRXHEISGDFAFE-VQIMIIECSA-N 458.584 2.748 0 1 JFAF COc1cc2nc(N3CC[C@@H](NC(=O)c4ccoc4)C3)nc(NCCCn3ccnc3)c2cc1OC 82119099 KFQVXZGLINQEBS-GOSISDBHSA-N 491.552 2.947 0 1 JFAF CC[C@H](C)[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@@H](CC(C)C)C(=O)NCCN1CCOCC1 82165547 ADSVOFYBGXSQKD-NGYIFUPDSA-N 486.657 2.976 0 1 JFAF CCCCOCCCNC(=O)[C@@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)c1cnccn1 82214085 LAIYTQFKMRHMMU-GMAHTHKFSA-N 470.570 2.608 0 1 JFAF CCS(=O)(=O)N1CC2(CN(Cc3ccccc3)[C@H](CO)c3c2c2ccc(OC)cc2n3C)C1 95795978 AZAGJVKDZFCXDD-JOCHJYFZSA-N 469.607 2.639 0 1 JFAF CN(C)C(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)NCc4ccccc4)cc3C(=O)N2C)O1 95893228 IOGMTQBPALZMTJ-NWSQWKLXSA-N 480.565 2.867 0 1 JFAF CC(C)(O)c1cccn2c(-c3ccnc(N[C@H]4CC[C@H](C(=O)N5CCC(O)CC5)CC4)n3)cnc12 100634079 ROPJVVHMYTYFKS-HDICACEKSA-N 478.597 2.973 0 1 JFAF CC(=O)c1nn(CC(=O)N2[C@H](C(=O)N[C@H](C)[C@H]3CC3(Cl)Cl)C[C@H]3C[C@H]32)c2ccccc12 210876788 TYYVWLNHJHLKPE-DZHCQNFQSA-N 463.365 2.927 0 1 JFAF COc1cc(C)cc2cc(-c3c(CNC(C)=O)c(CN4CCNCC4)n4ncnc(N)c34)sc12 218053200 JPESTLPEBJPKGA-UHFFFAOYSA-N 479.610 2.552 0 1 JFAF COc1ccc(OC)c(C(=O)N2C[C@H](OCc3ccccc3)C[C@@H]2C(=O)N[C@@H]2CCCC[C@H]2O)c1 299886876 XXHIIIZHXCZXTP-MSNJVRRCSA-N 482.577 2.923 0 1 JFAF C[C@]1(c2cccc(S(=O)(=O)NCC(=O)O)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587609412 VQWGIXMFQVLYGG-NFBKMPQASA-N 469.471 2.632 0 1 JFAF COC(=O)[C@@H]1N(C)S(=O)(=O)c2ccsc2[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587844357 NFROEAJLGTVBMF-QPOPMBAUSA-N 489.388 2.603 0 1 JFAF COc1cccc2c3c(cnc12)CCN[C@@]31C=C2Oc3cccc(C(=O)O)c3N=C2C(C(=O)O)=C1N 963048060 RJTFOSMQCLZXEL-SANMLTNESA-N 484.468 2.643 0 1 JFAF COc1cc2c(=NC3CCN(C)CC3)nc(N3CCCN(C)CC3)[nH]c2cc1-c1ccncc1 1857543507 CTBXHBDOJBWJOV-UHFFFAOYSA-N 461.614 2.770 0 1 JFAF Cc1c[nH]c(=NCc2ccnn2-c2nnc(N3CCC(C(=O)N[C@@H]4CCCC[C@H]4C)CC3)s2)cn1 1857575733 XCPCXJRSRKPYJT-OXQOHEQNSA-N 495.657 2.768 0 1 JFAF CCCn1cc(-c2ccc(C(=O)NC3CCS(=O)(=O)CC3)c(Cl)c2)n2cncc2c1=O 1857593843 ZWOOYHPLUQWZDH-UHFFFAOYSA-N 462.959 2.533 0 1 JFAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC(=O)[C@]23C)O[C@@]12CC[C@@H](C)CO2 2356756444 HESWABSSQSZCQW-HLJSOESISA-N 462.627 2.914 0 1 JFAF C[N+]1=Cc2ccc(OCCCCN3C(=O)c4ccccc4C3=O)c3c2[C@@]2(C=C[C@H](O)C[C@@H]2O3)CC1 3813974 VGCXRKDEPABHJD-AMAALNMCSA-N 473.549 2.926 0 1 JFAF Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2CC(=O)N1CCN(c2ccccc2F)CC1 8604867 CWZIYVXPDFYSFS-UHFFFAOYSA-N 451.424 2.550 0 1 JFAF COc1cc(C(=O)[C@@H]2CO[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@@H]2CO)cc(OC)c1OC 13372135 OSSWRYDRMYTQHI-MCFFVMPBSA-N 462.495 2.917 0 1 JFAF biogenic CC(C)C[C@H](C(=O)NC[C@@H]1CCCO1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 15958664 XICLZARINLFOAF-CQSIOLINSA-N 452.555 2.913 0 1 JFAF biogenic COc1ccc([C@H](NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)N(C)c2ccccc2)cc1 27102524 SJTVHJUFQDROJV-ZEQRLZLVSA-N 499.589 2.800 0 1 JFAF CC[C@H]1CCCCN1CCNC(=O)c1ccc2c(=O)n(Cc3ccc(OC)cc3)c(=O)[nH]c2c1 28639874 LCFBIALZPVHXAK-FQEVSTJZSA-N 464.566 2.741 0 1 JFAF C[C@H](CCCNC(=O)CO)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 28977951 FGJUUCNIIOCRBC-CQSZACIVSA-N 475.394 2.958 0 1 JFAF CN(CCCCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1 40639244 MRYJYNVGZCHQRC-UHFFFAOYSA-N 469.629 2.763 0 1 JFAF CSc1c2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1Cc1ccccc1 40863284 HIZKHUYQODVMDE-QIZIZJAASA-O 470.596 2.712 0 1 JFAF CCOc1ccccc1-c1nc(C(=O)N[C@H](Cc2ccccc2)C(=O)N2CCNCC2)cs1 82069151 STSYTMQRRAOWAG-HXUWFJFHSA-N 464.591 2.982 0 1 JFAF COc1cc(-c2nc(NCCNC(C)=O)ncc2C(=O)N2C[C@@H](C)C[C@H](C)C2)cc(OC)c1OC 82144472 CRNNQNFKGQSCCL-HOTGVXAUSA-N 485.585 2.836 0 1 JFAF CCCCO[C@@H]1C[C@H](C(=O)NCCO)N(C(=O)Cc2ccccc2OCc2ccccc2)C1 82199041 WBYNKNBZGDQTGU-DHIUTWEWSA-N 454.567 2.703 0 1 JFAF CCC[C@H](C)C(=O)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(=O)N[C@H](CC)COC)C1 82201528 DEWVAUHXPGMGTG-FUHWJXTLSA-N 485.629 2.854 0 1 JFAF CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1[C@@H](C)CC 82236270 CNQPUOMCVFMPAV-NMNUPHIUSA-N 472.630 2.749 0 1 JFAF C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCC[C@H]4CCCC[C@@H]43)CC2)cc1 84730333 YJPRKLMOVDRCAS-NQIIRXRSSA-N 460.600 2.892 0 1 JFAF C[C@H]1[C@H](O)CC[C@H]2C[C@H](CCCCCCC[C@](O)(CN[C@@]3(C)CCN[C@@H](N)C3)CC(=O)O)CCN21 85487942 FPGBUBYLTBVBOM-ZMEKTPQZSA-N 496.737 2.563 0 1 JFAF biogenic,in-vitro O=C([C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@H]2N1Cc1cocn1)N1CCCCC1 95879825 ZKXJZWMURTVUDU-YQIMAOPZSA-N 492.551 2.819 0 1 JFAF CN1C(=O)c2cc(NC(=O)c3ccc4c(c3)OCO4)ccc2OC[C@@H]2O[C@@H](CC(=O)O)CC[C@H]21 95891875 JQKNTGINOKOBKT-CEQIKUNHSA-N 468.462 2.523 0 1 JFAF O=C(NCC[C@H]1CC[C@H](NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@H](CO)O1)C1CC1 95907466 JDRWJDRTHJASNY-PUHATCMVSA-N 474.579 2.582 0 1 JFAF O=C(CN1CCOCC1)N1CCCCN2[C@H](C1)[C@H](c1ccc(-c3ccccc3F)cc1)[C@@H]2CO 100126697 YTWPDVYAXHEBKD-OBDYRVMHSA-N 467.585 2.576 0 1 JFAF O=C(NC1(C(=O)N[C@@H](CCc2ccccc2)C(=O)CO)CCSCC1)OCc1ccccc1 103270965 GTVMZGCMUBWVQT-NRFANRHFSA-N 470.591 2.858 0 1 JFAF CN(C)C[C@@H](Cc1ccccc1)c1ccc(F)c(OCCNS(=O)(=O)c2cn(C)cn2)c1 114736246 AKTCMKHHANHAPV-HXUWFJFHSA-N 460.575 2.804 0 1 JFAF COCc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(-n4cnnn4)c(F)c3)CC2)nc1 144746163 XXWFFIJGKMRFPX-VQTJNVASSA-N 453.522 2.807 0 1 JFAF C[C@H](N)[P@](=O)(O)C[C@H](CCc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O 299809902 UYHGJXBEWRNPQI-TVTNDZMWSA-N 470.510 2.505 0 1 JFAF N[C@@H](Cc1cc(Br)c(O)c(Br)c1)c1nc2ccc(S(N)(=O)=O)cc2[nH]1 586978171 MNUQGQOWQTVTFD-NSHDSACASA-N 490.177 2.683 0 1 JFAF CCOC(=O)c1cc([C@H]2c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)n(CC)n1 963146529 NICKIYHGUAEHNX-GJZGRUSLSA-N 450.517 2.872 0 1 JFAF O=C(CCc1ccc(C(F)(F)F)cc1)Nc1ccc(CCC(=O)N2C[C@@H](O)[C@H](O)C2)cc1 1772628342 COMPYHBURLHVNJ-WOJBJXKFSA-N 450.457 2.773 0 1 JFAF COC(=O)NCCc1cc(Br)c(OC[C@@H]2CNC(=O)O2)c(Br)c1 2356788844 COPXTUGQBNLJNA-VIFPVBQESA-N 452.099 2.597 0 1 JFAF CNC[C@@H]1CCN(C(=N)NC2CCCCC2)C[C@]12[C@H]1CC[C@@H](C)[C@@]23C[C@H](O)C(C(=O)O)=C3C1 2356832502 JVNMLULWOGISFE-SAVKJANQSA-N 458.647 2.953 0 1 JFAF CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccc(NS(C)(=O)=O)cc3)n2C)cc1C 12485011 FERCGIYGJDUVIG-UHFFFAOYSA-N 488.595 2.851 0 3 JFAF CCN(CC)CCCNS(=O)(=O)c1ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c1 13808769 XRMAIQZIMRILDM-MRXNPFEDSA-N 459.918 2.602 0 1 JFAF CN1CCNc2nc(CCOc3cc(C[C@H](CC(=O)O)c4ccc5c(c4)OCO5)nn3C)ccc21 13976912 QXAYHAXWXRCLTG-QGZVFWFLSA-N 479.537 2.828 0 1 JFAF CC(C)[C@@H](NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(=O)Nc1ccc([N+](=O)[O-])cc1 16042593 QNPHUSFICUOBCF-VWKPWSFCSA-N 453.499 2.549 0 1 JFAF biogenic N[C@H](C(=O)N1CCCC1)[C@H]1CC[C@H](OC(=O)Nc2ccc(I)cc2)C1 27997341 KDGSVHGIVBVYFE-RCBQFDQVSA-N 457.312 2.958 0 1 JFAF COC(=O)Nc1cc(C(=O)Nc2cc(C(=O)NCCc3c[nH]c4ccc(O)cc34)n(C)c2)n(C)c1 43120019 WUKUHKUIJUIUAY-UHFFFAOYSA-N 478.509 2.954 0 1 JFAF NS(=O)(=O)c1ccc(-n2nc(CCC(=O)O)cc2-c2ccc(I)cc2)cc1 66111949 KONBTCQGPMFVDR-UHFFFAOYSA-N 497.314 2.809 0 1 JFAF CCOc1ccccc1-c1nc(C(=O)N[C@H](C(=O)N[C@H]2CCCCNC2=O)C(C)C)cs1 82070070 BYRXHEISGDFAFE-LPHOPBHVSA-N 458.584 2.748 0 1 JFAF CC(=O)NCSC[C@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(N)=O 82071161 KEVCDXSEEFMPHM-ZDUSSCGKSA-N 498.405 2.790 0 1 JFAF CC(=O)NCSC[C@@H](NC(=O)c1csc(Nc2ccccc2)n1)C(=O)OCC(C)(C)N(C)C 82084456 WSGSBYCCZSQSQS-GOSISDBHSA-N 493.655 2.695 0 1 JFAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(Br)cnc2O[C@@H]1CN(C)C(=O)c1ccccc1F 95716924 NDOMOJDGOJMRBY-IQUTYRLHSA-N 494.361 2.976 0 1 JFAF CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@H]2N1Cc1ccc2c(c1)OCO2 95880375 SRWNFVBJFSUMTI-YTFNCPKPSA-N 487.556 2.544 0 1 JFAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCCc3ccncc3)O[C@@H]1CO2 95888169 VNMIAHPUAYTVKQ-ODGPQVTHSA-N 494.592 2.950 0 1 JFAF COC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3C(=O)N2C)O1 95888629 KNYLYJQRMIWZFE-NQSCKRDGSA-N 488.562 2.740 0 1 JFAF O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccccc1 95899615 GHQRDQSSFVRIKU-YXOQKGKWSA-N 480.561 2.753 0 1 JFAF O=C(C[C@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@H](CO)O1)NC1CCCCC1 95899703 SKPVLLBPTIBHRK-IQKBUIRBSA-N 472.582 2.885 0 1 JFAF CN1CCN(C(=O)C[C@@H]2C[C@@H]3c4cc(NC(=O)Nc5ccc(F)cc5)ccc4O[C@@H]3[C@H](CO)O2)CC1 95900286 PSOSBQVEQWFUAG-PYTYSOFPSA-N 498.555 2.628 0 1 JFAF O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccncc1)N1CCN(C(=O)[C@@H]2CCCO2)CC1 103199145 VIORALACGZPHNF-YVSHKSEASA-N 457.534 2.797 0 1 JFAF COC(=O)[C@@]1(CCSC)N[C@H](c2ccc(O)c(OC)c2)[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]21 104182452 NXIQXVHLXVZLII-YCFYUYSTSA-N 484.574 2.824 0 1 JFAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(NCc4cc(F)cc(C(F)(F)F)c4)nc23)N1 145101903 SPQWULKFWXXIAW-RZNTYIFUSA-N 476.394 2.649 0 1 JFAF CC(=O)O[C@]12C=C(C)[C@@H]([C@@H](C)C1)[C@@H]1C(=O)N(OCCCN3CCN(c4ccccc4)CC3)C(=O)[C@@H]12 169371044 TWMICGSNKYQXQR-AMADAZLFSA-N 481.593 2.649 0 1 JFAF Cc1ccc2ccc(CC(=O)Nc3cncc(C(=O)c4cn(C(CO)CO)c5ncncc45)c3)cc2n1 169707832 ZTTJRNRWPIQFBC-UHFFFAOYSA-N 496.527 2.621 0 1 JFAF O=c1[nH]c(O)c(Cc2ccc(N3CCC(NC[C@H](O)COc4ccccc4)CC3)cc2)s1 169716817 GLEOICSRBLVGCT-FQEVSTJZSA-N 455.580 2.731 0 1 JFAF COc1cccc(CNC(=O)c2cc(-c3nnn(C[C@H]4CC[C@H](C(=O)O)CC4)n3)cc(C)n2)c1 253678873 SMHSNYHGGYVOMD-SAABIXHNSA-N 464.526 2.873 0 1 JFAF CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cc(C(=O)O)c(F)cc4[nH]3)cccc12 586938357 WTRWYNJVAPJZED-SFHVURJKSA-N 499.524 2.514 0 1 JFAF NC(=O)CN1C(=O)[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cc(Cl)ccc21 587552397 RCSXDGVFIMSYOF-AUSIDOKSSA-N 450.834 2.735 0 1 JFAF CCOc1ccc(-c2nn(C(=O)c3[nH]cnc3C(=O)NC)c(=O)c3ccccc23)cc1OCC 587670189 PRBLYJFQTLFTQX-UHFFFAOYSA-N 461.478 2.632 0 1 JFAF COC(=O)C[C@@H]1C(=O)N(CCc2ccccc2)C=C[C@@]12NCCc1ccc(C(=O)N(C)C)cc12 962928034 GIIDFLBQXHXBHF-KCWPFWIISA-N 461.562 2.507 0 1 JFAF CNS(=O)(=O)N1CCN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)CC1 1772610428 UXKJEVFAPRGCCG-UHFFFAOYSA-N 495.483 2.663 0 1 JFAF Cc1cc(C2=NN(C[C@@H]3CC(Br)=NO3)C(=O)Cc3cc4c(cc32)OCCO4)ccc1N 1772644663 YYXVQJJRUFHQSF-HNNXBMFYSA-N 485.338 2.983 0 1 JFAF CC(C)[C@H](N)C(=O)N[C@H](C(=O)Oc1ccc(CCC(=O)c2cc(O)ccc2O)cc1)C(C)C 1857537328 CUAWRCMWZSWPTG-GOTSBHOMSA-N 456.539 2.943 0 1 JFAF O=C(Nc1ccc(I)cc1C(=O)NCCN1CCOCC1)c1ccccc1F 1857563178 RLEUBBDMOYTGLY-UHFFFAOYSA-N 497.308 2.745 0 1 JFAF CC(=O)O[C@H]1C[C@]2(O)[C@H](CC[C@]3(C)[C@H](c4ccc(=O)oc4)CC[C@]23O)[C@@]2(C)CC[C@H](O)C=C12 1857624187 SOJXCEWHLPYBAF-ADUDKSQLSA-N 458.551 2.819 0 1 JFAF CCC[C@H](C)[C@H](N)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NC=Cc2ccc(cc2)O[C@H]1C(C)C 2356558207 PPJRLNYZNPESCY-NHKCCNDQSA-N 486.657 2.970 0 1 JFAF CC1=C(CO)C(=O)O[C@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4C[C@@H]5O[C@@H]6CC(=O)[C@](C)([C@H]4CC[C@@]32C)[C@@]5(O)[C@@H]6O)C1 2356678940 YXNFYOIERQXPKC-IHAJQRQPSA-N 488.621 2.548 0 1 JFAF CC(=O)OCC(C)=CC(=O)O[C@@H]1C[C@H](C)C2=CC[C@@](C)(C=C3OC(=O)C(COC(C)=O)=C31)O2 2356691574 OQJIZQWPTRMVNH-XTIXSBCISA-N 460.479 2.811 0 1 JFAF CC1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3CC(=O)N2c3ccccc3C[C@@H]2C)CC1 6577342 MTVMGIDIFJVXCI-KRWDZBQOSA-N 469.563 2.993 0 3 JFAF aggregator COc1cc(C)ccc1S(=O)(=O)NC(=O)[C@]1(C)CCN1C(=O)c1ccc(C(F)(F)F)nc1C 61925659 LITNOFZCZIUJIL-FQEVSTJZSA-N 485.484 2.836 0 3 JFAF CNC(=O)N(Cc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(N)=O)cc21 2492619 ZTGCOTYYTAWFPZ-OAQYLSRUSA-N 450.539 2.832 0 1 JFAF COc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)c(OC)c1OC 4051175 YYFSNVCFTPMLPE-AGHHOFFYSA-N 467.522 2.541 0 1 JFAF Cc1nnsc1C(=O)N[C@@H]1CCN2C(=O)c3cc(-c4ccccc4F)ccc3NC(=O)[C@H]12 25176055 IFCQOXRHMUIFOC-MSOLQXFVSA-N 451.483 2.618 0 1 JFAF biogenic CN1CCN(CCn2nc3n(c2=O)-c2ccc(Cl)cc2C(c2ccccc2Cl)=NC3)CC1 27323970 DMICSAGJIZRJBZ-UHFFFAOYSA-N 471.392 2.939 0 1 JFAF CN1CCN(c2ccc(-c3cnc4ccn(S(=O)(=O)c5cccc6nonc56)c4c3)cn2)CC1 43009210 CRXFYGMLTVAQJD-UHFFFAOYSA-N 475.534 2.623 0 1 JFAF N[C@@H](CC(=O)N1CCN2C(=O)N(Cc3ccc(F)cc3)C[C@@H]2C1)Cc1cc(F)c(F)cc1F 64437155 WIEFFCYJAQJBRP-MSOLQXFVSA-N 464.463 2.652 0 1 JFAF Cc1ccc(CN2C[C@@H]3CN(C(=O)C[C@H](N)Cc4cc(F)c(F)cc4F)CCN3C2=O)cc1 64453644 ABTMXFGUEDRHOF-MOPGFXCFSA-N 460.500 2.821 0 1 JFAF CC(=O)NCSC[C@H](NC(=O)c1csc(Nc2ccccc2)n1)C(=O)OCCCCN(C)C 82084457 YAFRDDRHAAAOAO-IBGZPJMESA-N 493.655 2.697 0 1 JFAF O=C(Cc1ccccn1)N[C@H]1CC[C@@H](CCNC(=O)c2cc(Cl)cc(Cl)c2)O[C@H]1CO 95675225 KCRDNBZRFZAOKR-UFYCRDLUSA-N 466.365 2.776 0 1 JFAF CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2OC[C@@H](C)N(C)C[C@@H]1C 95688474 BXKRIFOMXVJDTH-IXFSTUDKSA-N 475.611 2.923 0 1 JFAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@H]1CN(C)C(=O)C1CCC1 95717334 AICQADSEMJKDTM-BSRJHKFKSA-N 487.622 2.776 0 1 JFAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)NC(C)C)CC31CN(Cc2nccs2)C1 95868887 GBYDVHFQERAVGA-LJQANCHMSA-N 469.611 2.864 0 1 JFAF O=C(O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]1N2C(=O)Nc1ccccc1 95881335 DMHAXQJPIGNLID-GFRNBQLOSA-N 463.465 2.935 0 1 JFAF CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)N1CCC(NCc2ccc[nH]2)CC1 141257209 XZRNUWXDWOBJTP-NFBKMPQASA-N 489.661 2.670 0 1 JFAF C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(C(F)(F)CC4CC4)cc32)[C@@H](CN2CCOCC2)CN1 219016008 FGKJWDIQMOSNQI-WIYYLYMNSA-N 491.627 2.592 0 1 JFAF COc1ccc([C@@H]2[C@H](C(=O)NC[C@H]3CCCO3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1 250657871 YECQLQHUZFOFMZ-NLSFWIRASA-N 454.523 2.918 0 1 JFAF N=C(N)c1ccc(C[C@H]2NCCn3c2nc2cc(C(=O)N(CCC(=O)O)c4ccccn4)ccc23)cc1 473157231 UHHPMHGRYPSFPY-OAQYLSRUSA-N 497.559 2.724 0 1 JFAF CC(C)CCOc1nc(N2C[C@@H]3[C@H](C(=O)O)[C@@H]3C2)ccc1C(=O)N[C@H]1[C@H]2C[C@H]3C[C@@H]1C[C@@](O)(C3)C2 584904722 IXFGEDLOELTAGL-HPSPDXDDSA-N 483.609 2.943 0 1 JFAF in-vitro O=C(N[C@@H](c1ccccc1)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1)c1ccccc1 587223671 OYFNNFOHEOFOGH-VWLOTQADSA-N 483.572 2.832 0 1 JFAF CCOC(=O)C[C@]1(c2ccc(S(=O)(=O)N(C)C)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587448375 INNYHEGRDGELKG-WZONZLPQSA-N 459.520 2.542 0 1 JFAF CN1C(=O)N(CCCC[C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C(=O)[C@H]2[C@H]1N=CN2C 587586751 JIUXOAKNZCMRMN-XBLPNDSKSA-N 492.532 2.845 0 1 JFAF COc1ccccc1N1CC[C@@H]2CN(CCCSc3nnc(-c4cnccn4)n3C)C[C@H]21 653725013 JOHOQMIETZSDOL-YLJYHZDGSA-N 451.600 2.974 0 1 JFAF COc1cc(OC)c(-c2cn3ccc(N4CCN(S(=O)(=O)C5CC5)CC4)nc3n2)cc1Cl 1857618301 KAHQKCLCTUBSBT-UHFFFAOYSA-N 477.974 2.681 0 1 JFAF COC(=O)c1ccc2nc(C[C@@H]3C[C@@H](C(C)C)[C@@H](CNC(=O)COCC(=O)O)C=C3C)[nH]c2c1 2356316538 VKVIUKZLOUWBQX-OTWHNJEPSA-N 471.554 2.964 0 1 JFAF O=C(C[C@@H]1C/C=C\C[C@H](Cc2ccc(F)cc2)C(=O)OCCNC1=O)N[C@H](CO)Cc1ccccc1 61948614 IANOMUYJMRLIBU-OXJLWAHHSA-N 496.579 2.720 0 3 JFAF O=C(Cc1ccncc1)N1CCN([C@H]2c3ccc(Cl)cc3S(=O)(=O)Cc3cccnc32)CC1 26508866 XOJPKPAUUVFYNE-DEOSSOPVSA-N 482.993 2.894 0 1 JFAF CS(=O)(=O)c1cccc(C(=O)N2CCN(c3ccc(OCCCN4CCCCC4)cc3)C(=O)C2)c1 28870222 DFVZIWWICABJPL-UHFFFAOYSA-N 499.633 2.834 0 1 JFAF CO[C@@H]1COC(=O)C/C=C/[C@H](C)[C@@H](NS(=O)(=O)c2ccc(C)cc2)COC(=O)C/C=C\[C@@H]1C 34148875 PYXLMBZKGJVRMV-PYLRPXTLSA-N 479.595 2.922 0 1 JFAF CNC(=O)c1nccc2c(O[C@@H](C)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)cccc12 35921319 ZZEULHDTBKKLTM-MSOLQXFVSA-N 460.534 2.735 0 1 JFAF COc1cc(O)c(C(=O)O[C@@H]2C[C@]3(C)[C@@H]4[C@H](C=C(CO)[C@]23O)CC(C)(C)[C@@H]4O)c(C)c1Cl 38735215 UMEBHTBMSZKYQM-UEXMDZLUSA-N 466.958 2.985 0 1 JFAF biogenic NS(=O)(=O)c1cccc(CCCCCOCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1 40938915 WBZQJNRPUIVYMF-VWLOTQADSA-N 494.654 2.755 0 1 JFAF COc1ccc([C@H](CC(=O)O)NC(=O)CCCC(=O)Nc2ccc3c(c2)CNCC3)cc1OC 58538188 XCCYPPSXRJPKCE-FQEVSTJZSA-N 469.538 2.791 0 1 JFAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)CP(=O)(OCC)OCC)C1 82198718 YSUCLGOZCFUINQ-OTWHNJEPSA-N 464.540 2.562 0 1 JFAF CCNC(=O)c1cc2c(c(-c3cccc(-c4cccnc4)c3)n1)[C@@H](CCO)N(S(C)(=O)=O)C2 95661768 CQRNZKWGRNJVKM-OAQYLSRUSA-N 466.563 2.759 0 1 JFAF CCC(=O)N(C)C[C@H]1Oc2cc(C3=CCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 95710032 NEJRRDNCCIILSE-LLGFUMIMSA-N 450.601 2.891 0 1 JFAF O=C(NC1CCCC1)N1CC2(C1)[C@H](c1ccccc1)[C@H](CO)N2S(=O)(=O)Cc1ccccc1 95798478 JJOWJEKAENQACN-XZOQPEGZSA-N 469.607 2.683 0 1 JFAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2O[C@@H]1CN(C)C 95859305 DAASAZQYGRCLHA-CKJXQJPGSA-N 496.029 2.923 0 1 JFAF COC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4cccc(OC)c4)cc3C(=O)N2C)O1 95889129 DXBWUUUJCKRXRZ-RCZSKKKRSA-N 468.506 2.891 0 1 JFAF CCOCC[C@]1(Oc2ccc(Oc3ccc(-c4nccs4)cc3)cc2)C(=O)NC(=O)[C@H](N)C1=O 101035047 FQEZYKOXVAISOF-NTKDMRAZSA-N 481.530 2.699 0 1 JFAF COc1cccc(NC(=O)[C@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3C)N(C(C)C)C(=O)[C@H]24)c1 102979970 RZFCFNKCEHOXSQ-FULVSBOFSA-N 481.593 2.888 0 1 JFAF CC(=O)[C@H]1CC[C@@]2(O)[C@@H]3CC[C@@H]4C[C@H](OC[C@H]5O[C@@H](O)C[C@@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C 118935066 UTOFGDDWKMYXJZ-VFQTYHAFSA-N 480.642 2.564 0 1 JFAF CCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)(O)OC[C@@H](O)CO 169630312 JQYVZBJAEMGICC-ZYHOBAKYSA-N 454.497 2.854 0 1 JFAF Cc1c(Cc2ccc(S(=O)(=O)Cc3ccccc3)cc2)c2c(n1CC(=O)O)CCNC2=O 205455135 DQQNRVPMTPKLCS-UHFFFAOYSA-N 452.532 2.732 0 1 JFAF C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1 586939739 SIGUEWLHCZRSIU-ZETCQYMHSA-N 468.255 2.997 0 1 JFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(S(=O)(=O)NCCCO)cc2)N1 587841113 PPHAAXIVOMDCEW-HXPMCKFVSA-N 457.365 2.873 0 1 JFAF Cc1c(Cl)c([C@H]2c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)nn1C 963705342 RWQUGDDXOKPMEJ-CNNODRBYSA-N 468.941 2.585 0 1 JFAF O=C(NCc1ccc(F)c(Cl)c1F)c1cn2c(c(O)c1=O)C(=O)N1CC=CC[C@]13CCOC[C@H]23 1772596065 GBJPQZCJTAZKSQ-NPMXOYFQSA-N 491.878 2.531 0 1 JFAF C[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n([C@H](C)c5cn(C)cn5)c(=NC5(C)CC5)[nH]c34)[nH]c21 1857562814 KFEFAUXTDOPDKJ-ZIAGYGMSSA-N 457.538 2.925 0 1 JFAF CC(C)[C@H](c1cc(-c2c[nH]c(=N)cc2C(F)(F)F)nc(N2CCOCC2)n1)S(C)(=O)=O 1857753673 STMFFHAFMRXRTR-QGZVFWFLSA-N 459.494 2.548 0 1 JFAF CC(C)[C@](O)(CO)CC[C@H](C)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356485817 UIFHHMHOQPQDQO-GPKTWDEESA-N 482.702 2.714 0 1 JFAF O=C(c1cc(-c2ccncc2)nc2ccccc12)N1CCN(c2ccc(N3CCOCC3)nn2)CC1 4056948 CPHPEVVWPKIKAA-UHFFFAOYSA-N 481.560 2.886 0 3 JFAF COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N(C)Cc2ccccc2)cc1C 95565975 QAYYAECGYMQCJW-GOTSBHOMSA-N 499.633 2.806 0 3 JFAF CC(C)[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 777419 RCSSBDGIDHZYST-LOSJGSFVSA-N 492.620 2.555 0 1 JFAF COc1cc([C@H]2c3cc4c(cc3[C@@H](OCCN(C)C)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O 5811956 ZGHKEJXIWOMFNA-IDOMGHHASA-N 471.506 2.692 0 1 JFAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(=O)c4ccc(OC)cc4)CC3)cc21 26402645 CJFFFVQGLIGPQD-UHFFFAOYSA-N 467.497 2.872 0 1 JFAF COC(=O)[C@@H]1CN(Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C[C@H]1c1cccc(C(=N)N)c1 28219356 VXVOMLLAAQVNLR-XZOQPEGZSA-N 492.601 2.674 0 1 JFAF NCCCC[C@H](O[P@](=O)(O)CCCCc1ccccc1)C(=O)N1CSC[C@H]1C(=O)O 29238538 HBIRBOIOQFGUIS-ROUUACIJSA-N 458.517 2.695 0 1 JFAF CC(C)CC(=O)OCC1=CO[C@H](OC(=O)CC(C)C)[C@@H]2[C@@H]1C[C@@H](O)[C@@]2(O)COC(=O)CC(C)C 31169183 SNWJEAGXJFVRPD-APVSYHQZSA-N 484.586 2.723 0 1 JFAF biogenic O=C(c1cc2cc(OC3CCN(C4COC4)CC3)ccc2n1CC(F)(F)F)N1CCOCC1 40420593 NALLSZVAKUVBSZ-UHFFFAOYSA-N 467.488 2.918 0 1 JFAF O=C(O)C[C@H]1CCN(C(=O)C2CC2)C[C@H]1CCN1CCC(n2c(=O)[nH]c3ccccc32)CC1 50806753 UALWKZJMHHFESA-RTBURBONSA-N 454.571 2.706 0 1 JFAF biogenic CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)c1cnccn1)[C@H](C)CO2 95689524 BHMAENWMFITTIK-PNCHPQGNSA-N 497.596 2.862 0 1 JFAF COc1ccccc1S(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN[C@H](C)CO2 95692738 VZMYSNMKMPUTCO-JKSBSHDWSA-N 491.610 2.590 0 1 JFAF C[C@H]1CN(c2ccncc2CC(=O)c2nc(-c3c(F)cccc3F)c(F)cc2N)C[C@@H](N)[C@@H]1O 96177646 SUQBQQOJVIRHBH-VDYXCOGKSA-N 471.483 2.713 0 1 JFAF COC(=O)c1c2ccoc3c-2c2c1C(=O)[C@]1(O)C[C@]4(CC(C)=O)N(C[C@@H](CC3)[C@@]24C)C[C@H]1C 101849418 FEMMUEBHMHVLHN-UKJFWTRESA-N 451.519 2.992 0 1 JFAF COc1cccc(CN2CCN(CCNS(=O)(=O)c3ccc(Br)s3)CC2)c1 101999745 ULXRTEBOYIEQKD-UHFFFAOYSA-N 474.446 2.615 0 1 JFAF CNC(=O)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 104390979 MUBOHLGZFXVVJJ-FQEVSTJZSA-N 474.602 2.709 0 1 JFAF C[C@@H](N1CCn2nc(-c3ccsc3)nc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 169343607 MULGVSPMGJCUIX-SPLOXXLWSA-N 457.510 2.668 0 1 JFAF COc1ccccc1NS(=O)(=O)c1ccc2nc(CSc3nc(O)cc(O)n3)[nH]c2c1 586967370 YQSUDHCPBUDNRE-UHFFFAOYSA-N 459.509 2.866 0 1 JFAF Cc1c(NS(=O)(=O)c2ccc3nc(C[C@@H](C)N(C)C)[nH]c3c2)c(=O)n(-c2ccccc2)n1C 587191553 MHBTZXZXNJCSQP-OAHLLOKOSA-N 468.583 2.654 0 1 JFAF CCN=c1nc(-n2nc(-c3ccc(OCC)c(OCC)c3)c3ccccc3c2=O)[nH]c(=NCC)[nH]1 587669847 QIAXPVFWIVXIIA-UHFFFAOYSA-N 475.553 2.743 0 1 JFAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)c4cc(OC)ccc4O)CC3)cc21 653699458 RHZXZKXHSCHVHO-UHFFFAOYSA-N 469.469 2.535 0 1 JFAF CS(=O)(=O)N1CCc2[nH]nc(C(=O)N3CCC(c4ccc(F)cc4C(F)(F)F)CC3)c2C1 1772639047 YKBRLQAQNFGOMR-UHFFFAOYSA-N 474.480 2.905 0 1 JFAF O=C(Oc1cccc(N2CCS(=O)(=O)CC2)c1)N1CCN(c2ccc(F)cc2)CC12CC2 1857571107 HCPLYDZPVAMSAB-UHFFFAOYSA-N 459.543 2.914 0 1 JFAF CC(=O)O[C@@H]1C[C@H](C)[C@](O)(CCC2=CC(=O)OC2)[C@]2(CO)[C@H](O)CC[C@](C)(C3CCCC3)[C@@H]12 2356352887 CVBXQOIKYVQTKF-UVMADZTFSA-N 464.599 2.899 0 1 JFAF CC(C)[C@@H](O)CC[C@H](C)[C@@H]1CC(=O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356385058 HHISQTCEBVYNHD-OLBADQERSA-N 466.659 2.675 0 1 JFAF COc1ccc(C[C@H](NC(C)=O)C(=O)N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)cc1OC 4388638 AHKXUTGTRFTTKY-FQEVSTJZSA-N 488.972 2.781 0 3 JFAF COc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)c2c(F)cccc2F)c1 169303523 PANLJVSHUSBAKG-SFTDATJTSA-N 471.504 2.885 0 3 JFAF CCCCO[C@@H]1C[C@H](C(=O)NCc2ccccc2N)N(C(=O)CCNC(=O)OCc2ccccc2)C1 4229518 WUBNYTXCQGDKMA-ISKFKSNPSA-N 496.608 2.988 0 1 JFAF COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(CCC(=O)c4ccccc4)CC3)[C@H]1CO2 26644321 AWPNMWRTPSQMFC-NLFFAJNJSA-N 465.550 2.706 0 1 JFAF CCOC(=O)C(CC(=O)c1cc(OC)ccc1NCc1ccccc1)(NC(C)=O)C(=O)OCC 26655076 AGATUEABLGMGSD-UHFFFAOYSA-N 470.522 2.881 0 1 JFAF CCOc1ccc(-c2nn3nc(S(C)(=O)=O)ccc3c2-c2ccc(S(N)(=O)=O)cc2)cc1 28388915 ALTRDEMZLHEPJN-UHFFFAOYSA-N 472.548 2.513 0 1 JFAF CC(C)(CNC(=O)[C@@H]1CCCNC1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1 64549593 CHTNTQXCPKENQE-QGZVFWFLSA-N 472.586 2.923 0 1 JFAF CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1C 82236830 KFMRXWKQHNTPTQ-UZLBHIALSA-N 464.994 2.520 0 1 JFAF COc1cccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@@H](OC)[C@H](C)CN[C@H](C)CO3)c1 95687460 JDYCGMUVHSNMEY-SEPYTNNBSA-N 491.610 2.590 0 1 JFAF CC(=O)N(C)C[C@H]1Oc2cc(-c3cccc(F)c3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 95709348 XVUWICWNYSBNHB-ZMPRRUGASA-N 464.559 2.740 0 1 JFAF O=S(=O)(c1ccc(F)cc1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(-c4cncnc4)cc3)[C@@H]2C1 95877266 RKMNLHXHBJLNPW-SDHOMARFSA-N 482.581 2.896 0 1 JFAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccccc2)O1)N[C@H]1CCN(Cc2ccccc2)C1 95885955 SNPRHMRNSNFAAR-BIJRFUASSA-N 493.648 2.577 0 1 JFAF CS(=O)(=O)CC(=O)N(CCN1[C@H]2CC[C@@H]1C[C@H](c1cccc(C(N)=O)c1)C2)Cc1ccccc1 117292553 OVASTKIATMYILO-BKFWDETESA-N 483.634 2.569 0 1 JFAF CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4C[C@@H]5CNC[C@H]5C4)cn3)nc2n1C1CCCC1 118595237 GOBAXMJYGDOAFA-OALUTQOASA-N 488.596 2.678 0 1 JFAF O=C(O)[C@@H]1CCCC[C@H]1C(=O)N1CCc2ccccc2[C@H]1CN1C(=O)c2ccccc2S1(=O)=O 169342068 PDWDRSUYBVVZJC-SFHLNBCPSA-N 482.558 2.848 0 1 JFAF Cc1c(Cc2ccccc2)nnc(N2CCN(c3cnc(C(=O)NC(C)(C)CO)cn3)[C@H](C)C2)c1C 201143406 IIKAHVDOSHVIAM-GOSISDBHSA-N 489.624 2.690 0 1 JFAF CC[C@H](O)[C@](C)(O)/C=C/C[C@@H](C)/C=C/[C@@H]1OC(=O)C[C@H](O)CC[C@](C)(O)[C@@H](OC(C)=O)/C=C/[C@@H]1C 255260459 QBZJGHGGRYDFGP-DTLVENIHSA-N 496.641 2.979 0 1 JFAF CSc1ncccc1C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@H](C)CO 299876152 FDSBWANIPIGHOB-YFVAEKQCSA-N 457.596 2.533 0 1 JFAF O=C(C1CCC(CN2C(=O)N[C@H]3CCS[C@@H]3C2=O)CC1)N1CCN(c2ccccc2F)CC1 618016525 VTPKFVKABLBPBJ-RHZYHWHBSA-N 474.602 2.707 0 1 JFAF COc1cc2ncnc(-n3[nH]c(-c4ccccn4)nc3=N)c2cc1OCCCN1C[C@H](C)O[C@H](C)C1 653689432 OVVVCCFJRNGOFS-CALCHBBNSA-N 490.568 2.572 0 1 JFAF C1CCCC(N2CN3c4nonc4N4CN(C5CCCCCC5)CN5c6nonc6N(C2)C3C45)CC1 1857614837 GQONLVBVTMKGNH-UHFFFAOYSA-N 496.620 2.965 0 1 JFAF CCOC(=O)C1=C2CNC(=O)CN2C(c2nccs2)=N[C@@H]1c1ccc(F)cc1Br 1857632269 GBVBWUXPEZADIS-MRXNPFEDSA-N 479.331 2.795 0 1 JFAF COc1ccc(CNC(=O)[C@H](C)[C@@H]2CC[C@]3(C)CC[C@H](NS(C)(=O)=O)[C@H](C)[C@@H]3[C@@H]2O)cc1 2356321594 DIUGRXZSJCSFTC-XUXZIJLMSA-N 466.644 2.689 0 1 JFAF CNC(=N)NC[C@@H]1C[C@H]2C[C@@H](C=C[C@]2(O)C[C@@H](CCc2ccc(O)c(OC)c2)OC(C)=O)[C@H]1C 2356365218 HRSPIKMHSLNOSL-RQOHZTGKSA-N 473.614 2.978 0 1 JFAF O=S(=O)(NCCCCCCNS(=O)(=O)c1c(F)cccc1F)c1ccc2c(c1)OCCO2 36380429 WBDKGYJGOVJXCO-UHFFFAOYSA-N 490.550 2.553 0 3 JFAF COc1ccc(C(=O)O[C@@H]2CC(C)=C3C(=O)C=C(C)[C@@H]3[C@@H]3OC(=O)[C@@](C)(OC(C)=O)[C@H]32)cc1OC 15109831 UAEWOIGDYDJTTM-KHSUQFHWSA-N 484.501 2.958 0 1 JFAF biogenic CCc1ccc(NC(=O)[C@@H](C)NC(=O)C2CCN(C(=O)[C@H](N)Cc3ccccc3)CC2)cc1 15958302 KAHWJOOGRGHPND-WZONZLPQSA-N 450.583 2.501 0 1 JFAF biogenic Clc1ccc(N2CCN(c3nc(N4CCNCC4)nc(N4CCc5ccccc5C4)n3)CC2)cc1 28012811 QTYLIMJBHPKKQA-UHFFFAOYSA-N 491.043 2.824 0 1 JFAF CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@H](C(=O)NCc3ccc(F)cc3)[C@H](c3ccc(O)cc3)N2C1=O 36376825 TUWCNJQWDGGLLC-CMOCDZPBSA-N 453.514 2.650 0 1 JFAF O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)Nc1cccs1 45371942 IJAVTPLMQUWYCR-UHFFFAOYSA-N 467.555 2.917 0 1 JFAF CC(=O)NCSC[C@H](NC(=O)c1csc(-c2ccccc2)n1)C(=O)NCc1ccccc1N 82088052 ZGLUDDKDDZJVCK-IBGZPJMESA-N 483.619 2.634 0 1 JFAF O=C(NCCO)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1cccnc1Oc1ccccc1 82192235 YVCQRGKZOYPQLO-GGAORHGYSA-N 461.518 2.782 0 1 JFAF COCOC[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2cc(C(F)(F)F)nn2C)cc1 84687569 ALIAANHEIOKVQC-OAHLLOKOSA-N 490.504 2.855 0 1 JFAF CCS(=O)(=O)N1CC2(CN(Cc3ccccc3F)[C@@H](CO)c3c2c2ccc(OC)cc2n3C)C1 95868621 YLUKMHVDFJEVNB-QFIPXVFZSA-N 487.597 2.778 0 1 JFAF O=C(NCC1CC1)[C@H]1[C@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@@H]([C@@H]1CO)N2Cc1nccs1 95879401 WREXGWLMGJORRZ-NAMDQGSHSA-N 476.602 2.662 0 1 JFAF C[C@]12CC[C@H](O)[C@@](C)(CO)[C@H]1C[C@H](O)[C@@]1(C)Oc3cc(-c4ccccc4)oc(=O)c3C(=O)[C@@H]21 96901127 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CN1C(=N)N[C@](C)(c2cc(NC(=O)c3ccc(C(F)(F)F)cn3)ccc2F)CS1(=O)=O 144647580 XBJQDMHXDUQMJV-KRWDZBQOSA-N 459.425 2.507 0 1 JFAF CCOC(=O)NC(=S)N(CC(=O)c1ccc(Cl)cc1)c1ccc(S(N)(=O)=O)cc1 148981215 RZSDFRUJNZFUDN-UHFFFAOYSA-N 455.945 2.708 0 1 JFAF COc1cccc(N2CCN(C(=O)[C@H]3[C@@H]4C=C[C@]5(CN(Cc6ccccc6Cl)C(=O)[C@@H]35)O4)CC2)c1 195402902 BYZCBTXPYHQRRF-QRXMYIDTSA-N 493.991 2.979 0 1 JFAF Cc1cc(-c2cn(CCNC(C)C)c(C3CCN(c4ncnc(N)c4C(N)=O)CC3)n2)ccc1F 219097625 GEZVKRSPTDGJTN-UHFFFAOYSA-N 480.592 2.851 0 1 JFAF CC1(C)O[C@@]2(C[C@@H]1[C@]1(C)C=CC(=O)O1)C[C@@]1(O)[C@H](CC[C@]34C[C@]13C(=O)O[C@H]4c1ccoc1)O2 238739493 CJJZZJATCPPMMW-YEXOBIGUSA-N 456.491 2.951 0 1 JFAF CC[C@H](C)[C@@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@H](CC(C)C)C(=O)NCCN1CCOCC1 299883670 RSXMPOVAARFWHL-QTGUNEKASA-N 472.630 2.667 0 1 JFAF CCCc1nc(-c2nc3cc(C(=O)N4CCN(CCO)CC4)ccc3[nH]2)nn1-c1ccccc1F 587156728 YEEDHRCDDOOUGY-UHFFFAOYSA-N 477.544 2.652 0 1 JFAF CCOC(=O)Cc1ccc2nc(CCC(=O)Nc3cccc(C(=O)NCCOC)c3)[nH]c2c1 587229767 BWKGDDJCSLEVGZ-UHFFFAOYSA-N 452.511 2.616 0 1 JFAF Nc1ccccc1NC(=O)/C=C/c1cn([C@H]2C[C@H](C(=O)O)N(CCCc3ccccc3)C2)nn1 1772612151 PPETWBUGLLZQBC-FNZLVXQQSA-N 460.538 2.845 0 1 JFAF CCCCCC=CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C=CC(=O)O)CCCNC(=O)O 2356844652 NXPIGKRYCMWKAR-FPOVZHCZSA-N 489.569 2.729 0 1 JFAF O=C1NC(=O)[C@@H](CC(=O)N(Cc2cccs2)C2(C(=O)NC3CCCCC3)CCCCC2)N1 8690855 IFBARWPOZCJULW-GOSISDBHSA-N 460.600 2.827 0 3 JFAF Cc1c(C(=O)N2CCOCC2)oc2c1-c1nn(CC(=O)NC[C@H](C)c3ccccc3)cc1CC2 20510568 REHXIYHGWGFMEG-KRWDZBQOSA-N 462.550 2.942 0 1 JFAF COc1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1C(=O)NCCNC[C@H](C)O 28822231 RBWJHRYYFVUNCZ-ZDUSSCGKSA-N 474.924 2.784 0 1 JFAF CNC(=O)[C@@H](NS(C)(=O)=O)c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1 29127858 JNYNLNYMMCQOHG-IBGZPJMESA-N 458.565 2.586 0 1 JFAF Cc1c(=O)n(Cc2ccccc2)c(=O)n2cc(C(=O)NCc3ccc4nsnc4c3)sc12 34245519 JHGDJTAYURVRBX-UHFFFAOYSA-N 463.544 2.814 0 1 JFAF CC(C)Oc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)nc(NC[C@@H](O)CO)c2Cl)n[nH]1 40847156 DDHJVOBBPHLDFD-WCQYABFASA-N 480.932 2.856 0 1 JFAF COc1ccc([C@H]2CC(c3ccc(OC)c(OC)c3)=NN2C(=O)[C@H](C)O[N+](=O)[O-])c(OC)c1 43072184 JYOBIRIUTPOQRP-SCLBCKFNSA-N 459.455 2.996 0 1 JFAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)Cc1cncnc1 95716007 FNMUPMBHEXPXEL-KHCICDEESA-N 486.638 2.945 0 1 JFAF Cc1noc(C)c1NC(=O)Nc1cccc2c1O[C@H](CN(C)C)[C@@H](C)CN([C@@H](C)CO)C2=O 95856811 FSBHEWOVAMDJNA-CKFHNAJUSA-N 459.547 2.717 0 1 JFAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2nccs2)O1)NCc1ccc(Cl)cc1 95885594 VGHPQXJRMURGME-HAGHYFMRSA-N 466.003 2.612 0 1 JFAF COC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NS(=O)(=O)c4ccccc4F)cc3C(=O)N2C)O1 95889481 ZVEHYANGAJNEBI-QKYXUNIQSA-N 492.525 2.570 0 1 JFAF COc1ccc(NC(=O)Nc2ccc3c(c2)[C@@H]2C[C@@H](CC(=O)N4CCOCC4)O[C@@H](CO)[C@@H]2O3)cc1 95899934 DTSBIWWAPJKANM-YALMDMJRSA-N 497.548 2.583 0 1 JFAF CN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NCc3ccc(Cl)cc3)O[C@@H](CO)[C@@H]1O2 95900215 JQYAUOPJHODSNH-XOQZDTPSSA-N 487.984 2.541 0 1 JFAF C[C@H](C(=O)NC1[C@H]2CC3C[C@H]1CC(O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 100066011 RSIROJJHJFVYIR-CYNVZSBASA-N 452.521 2.667 0 1 JFAF CCN(CC)CCCn1c(=O)/c(=C/c2ccccc2O)s/c1=C1\C(=O)Nc2ccc(C)cc21 101747734 PGGGDHIVFAZZRO-ACSFPLRCSA-N 463.603 2.636 0 1 JFAF CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@H]1c1ccc(OCC(=O)N2CCCC2)c(OC)c1 103204287 ATHMCIMDKIKLQI-HSZRJFAPSA-N 472.538 2.667 0 1 JFAF COc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)NCCCN1CCN(C)CC1 104215759 VXNIJHXCRHSHEM-RSXGOPAZSA-N 479.625 2.607 0 1 JFAF CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H]5O[C@@]56CCCC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1 119310338 OILCCDVXJXTPHF-VXAPNZCMSA-N 488.621 2.978 0 1 JFAF in-man CCCN(CC1CC1)c1cc(C(=O)Nc2ccc(CS(=O)(=O)CCC(=O)O)cc2)ncn1 142799325 ARXYKLFYSJFKIX-UHFFFAOYSA-N 460.556 2.745 0 1 JFAF C[C@@H](O)CNC(=O)c1c[nH]c(-c2n[nH]cc2CN2CCN(c3ccc(C(F)(F)F)cn3)[C@H](C)C2)c1 149806264 MMVIGHDGYSRUST-HUUCEWRRSA-N 491.518 2.640 0 1 JFAF CC1(n2cc(C(=O)c3cncc(NC(=O)Cn4ccc(C(F)(F)F)n4)c3)c3cncnc32)COC1 169707862 ZYCRAXJZAZIRKU-UHFFFAOYSA-N 485.426 2.657 0 1 JFAF COc1ccc(NC(=O)NC2CCN(CCn3c(=O)ccc4ncc(OC)cc43)CC2)cc1 299824945 JEMXRXRULRVUTC-UHFFFAOYSA-N 451.527 2.700 0 1 JFAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(C[C@@H]5COCCO5)[nH]c4c3)cc2)CC1 586908925 CVUWMBNKVQXRNJ-JOCHJYFZSA-N 463.582 2.563 0 1 JFAF COC(=O)[C@@H]1CN(Cc2ccccn2)C(=O)[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587342303 DGIIFTLGNDZHGI-WDZJFXIESA-N 476.460 2.856 0 1 JFAF CCCc1c(O)ccc2c1O[C@@H](c1c(N3CCC(C(N)=O)CC3)nc3ccccn3c1=O)CC2=O 587487879 YFILVMGRMINDRZ-HXUWFJFHSA-N 476.533 2.761 0 1 JFAF CCOC(=O)C1=C[C@H]([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)C(=O)N(C)C1=N 587760754 QKXBCGGJKQRBLC-FBWDIHGXSA-N 452.324 2.893 0 1 JFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cccc(S(=O)(=O)NCC(=O)O)c2)N1 587841590 RLHDJAYSZAOOOQ-JEOXALJRSA-N 471.348 2.749 0 1 JFAF CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@]12CCCc1occc12 961783488 JKPTZAIRMCUMGD-IBGGVINMSA-N 487.556 2.551 0 1 JFAF C[C@@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@H]2[C@]3(O)CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 2356302043 KOCNPPLKGVJDEM-KRCADPEKSA-N 465.631 2.709 0 1 JFAF O=C(O)c1ccc(CN2CCC[C@H](O)[C@@H](NC(=O)c3ccc(OCCN4CCCC4)cc3)C2)cc1 2356837916 LOKUBUHOAMTPTH-DQEYMECFSA-N 481.593 2.615 0 1 JFAF Cc1ccccc1S(=O)(=O)N1C[C@H]2CON(C)[C@H]2C[C@H]1c1cccc(N2CCOCC2)c1 61942634 YTUAGXLSPDBTCV-PMVMPFDFSA-N 457.596 2.829 0 3 JFAF CCOc1ccccc1C1=NO[C@H](c2ccccc2OC)[C@@H]1C(=O)N[C@@H]1CCCCNC1=O 4204610 ATNQKEKCNPTFNB-JMUQELJHSA-N 451.523 2.971 0 1 JFAF Cc1ccc(C)c(CN2CCC(CNC(=O)c3noc4ncnc(N5CCOCC5)c34)CC2)c1 9687968 KEHQCECOUNKIKS-UHFFFAOYSA-N 464.570 2.713 0 1 JFAF CCOc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCOC)CC(=O)N23)cc1OC 16032660 FLRDRNNFJKCFBH-NLFFAJNJSA-N 463.534 2.907 0 1 JFAF biogenic CN1CCN(CC(=O)NCC(=O)N(C)c2ccc(Cl)cc2C(=O)c2ccccc2Cl)CC1 26579975 GAZIMNSFOZBPSF-UHFFFAOYSA-N 477.392 2.551 0 1 JFAF CCCN1C(=O)[C@@H](NC(=O)Nc2cccc(OC)c2)N=C(N2CCN(C)CC2)c2ccccc21 26818133 GONNLMLKQYVUFX-JOCHJYFZSA-N 464.570 2.594 0 1 JFAF CC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NC[C@@H](O)c1ccccc1 27329930 CZZWUFZBGQIPTE-XPWALMASSA-N 497.592 2.641 0 1 JFAF CC[C@@H]1CCCCN1CCNC(=O)c1ccc2c(=O)n(Cc3cccc(F)c3)c(=O)[nH]c2c1 28639581 HRBJTQHWMNWKIR-HXUWFJFHSA-N 452.530 2.872 0 1 JFAF N#Cc1ccccc1S(=O)(=O)N[C@@H]1CO[C@@H]2[C@@H](OC(=O)Nc3cccc(C(F)(F)F)c3)CO[C@@H]21 36362193 XMFGBCFXKSKVJY-UKBAYJJMSA-N 497.451 2.639 0 1 JFAF biogenic COc1cccc2sc(C3(NC(=O)C[C@H](N)Cc4ccccc4F)CCS(=O)(=O)CC3)nc12 40401180 ADMAGCVVUGXBAI-MRXNPFEDSA-N 491.610 2.924 0 1 JFAF C[C@H](N)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O 40423484 HUNKZBAXZXQBEQ-QGQQZZQASA-N 462.594 2.658 0 1 JFAF O=C(NC[C@@H](O)c1ccccc1)c1ccc(N2CCC3(CC2)C[C@@H](O)c2cc(F)ccc2O3)nn1 45365901 YAVXHXQBLJBHMD-FGZHOGPDSA-N 478.524 2.934 0 1 JFAF COc1cc(OC)cc(-c2nc(C(=O)NCC(=O)NCc3cccc(OC)c3OC)cs2)c1 82084783 AEJJKDIJIIANPD-UHFFFAOYSA-N 471.535 2.891 0 1 JFAF COc1ccc(CCCC(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)NCCO)cc1OC 82197549 SLPQULPAEWRHIC-DNQXCXABSA-N 498.620 2.754 0 1 JFAF Cc1ccc(S(=O)(=O)N[C@H]2C=C[C@H](CC(=O)N3CCC(Cc4ccccc4)CC3)O[C@@H]2CO)cc1 95677220 BTASCBMIIFGVQJ-DMTNHVFBSA-N 498.645 2.829 0 1 JFAF CNC[C@H]1Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C 95837505 BHWQBEHNPRITAQ-ZMPRRUGASA-N 496.029 2.509 0 1 JFAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(Cc1cccnc1)CC31CN(C(=O)NC(C)C)C1 95865334 JRBRBHNKCGVZKG-JOCHJYFZSA-N 463.582 2.803 0 1 JFAF COc1ccccc1CNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccccc2)O1 95886378 YCTIQKXNXCHRGU-WBJOIXBTSA-N 454.567 2.511 0 1 JFAF COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCC3CCCCC3)O[C@H]1CO2 95892322 BKCWCNYQTBLYDV-NWSQWKLXSA-N 487.597 2.739 0 1 JFAF CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)nc(C(C)(C)O)n3C)cc1 96283263 IPHNOCGBVIOIIF-AWEZNQCLSA-N 453.547 2.624 0 1 JFAF CN(C)C[C@@H](Cc1ccccc1)c1ccc(F)c(OCCNS(=O)(=O)c2cnn(C)c2)c1 114258452 IMGNZWFDWZCPBK-HXUWFJFHSA-N 460.575 2.804 0 1 JFAF CNC(=O)Cn1c(=O)nc(Nc2ccc(OC(C)C)c(F)c2)n(Cc2ccc(Cl)cc2)c1=O 145583435 PCFINRYADQXVKE-UHFFFAOYSA-N 475.908 2.523 0 1 JFAF CNC(=O)c1cc(CSc2nc(N3CC(O)C3)c(C#N)c(-c3ccc(F)c(F)c3)c2C#N)ccn1 146026326 XTHDMKNADLTFBY-UHFFFAOYSA-N 492.511 2.998 0 1 JFAF Cc1c(Nc2ccc(-n3cccn3)cc2)nc2c(/C=C3\NC(=O)NC3=O)cnn2c1NC1CC1 205029369 YCIVLENCEVEADC-WQRHYEAKSA-N 455.482 2.722 0 1 JFAF COc1cc(/C=C/C(=O)NCCCCNCCCNC(=O)/C=C/c2ccc(O)cc2)ccc1O 238789214 WSYQREAWPQSGJV-UQNWOCKMSA-N 467.566 2.825 0 1 JFAF CCCCCCC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H](O)[C@]1(O)[C@@H](C[C@@H](O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O 253684146 JXCDGKDLNGJEOP-MXSHZPSKSA-N 482.658 2.690 0 1 JFAF O=S(=O)(c1ncccc1-c1nc2ncc(I)cc2[nH]1)C(F)(F)F 587127082 LYCJMUKCQCXUEV-UHFFFAOYSA-N 454.171 2.918 0 1 JFAF COC(=O)c1cc(Cl)c2nc(-c3c(I)c(C(=O)O)nn3C)[nH]c2c1 587180686 WXBWESUGHNUMMT-UHFFFAOYSA-N 460.615 2.706 0 1 JFAF CCCc1c(O)ccc2c1O[C@](C)(CCCCN1C(=O)[C@H]3[C@@H](N=CN3C)N(C)C1=O)CC2=O 587489898 WTYVRLBFRUYPHY-NHCICSSKSA-N 456.543 2.801 0 1 JFAF Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3cnnc(O)c3[nH]2)cc1 587953889 VKVTVYWLRNDFCK-OALUTQOASA-N 476.445 2.884 0 1 JFAF CN(CCCC(=O)O)S(=O)(=O)c1ccc([C@]2(C)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963220607 DZHUBPXLVRQCNA-RDGATRHJSA-N 497.573 2.583 0 1 JFAF O=C(O)c1cccc2c1CC[C@]21N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21 963666966 MKUWAFNKOMVMOR-IBGGVINMSA-N 486.524 2.607 0 1 JFAF O=C(O)c1cn(CCn2cc(C(=O)O)c(=O)c3cc(F)c(F)cc32)c2cc(F)c(F)cc2c1=O 1857541372 KTTAYTKACCALGN-UHFFFAOYSA-N 476.338 2.969 0 1 JFAF Cc1csc2c1c(=O)n(CCc1ccccc1)c(=O)n2Cc1nc2cc(S(N)(=O)=O)ccc2o1 1857595057 JGJGOPVVWHZYTI-UHFFFAOYSA-N 496.570 2.613 0 1 JFAF O=S(=O)(Nc1nccs1)c1ccc(S(=O)(=O)N2CC(Oc3ccccc3)C2)cc1F 1857764603 XDMOUQDEVFVIJM-UHFFFAOYSA-N 469.541 2.535 0 1 JFAF Cc1c(CCC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(=O)oc2cc3oc4c(c3cc12)CCCC4 26772014 GKQVEGVYFVFOQA-GOSISDBHSA-N 483.521 2.677 0 1 JFAF biogenic CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](N)Cc2ccccc2)cc1)C(=O)O 28386842 QCBSJSKPRBMUCG-NMVJMZGASA-N 481.593 2.742 0 1 JFAF COc1cccc2c1C[C@]1(C2)C[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@@H](O5)C1=O 29463687 CYGKSTHZZXBEKA-UMUOWMJJSA-N 473.569 2.929 0 1 JFAF C[C@@H](n1cnc2cc(N(C)C)c(F)cc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 29547053 ZPXNIJUEXSQGDN-MCMMXHMISA-N 458.444 2.620 0 1 JFAF O=C(CCCc1nc2ccccc2c(=O)[nH]1)N[C@@H](CCCCNC(=O)Nc1cccc(F)c1)C(=O)O 69061789 WHGVCQBJLSCHRS-FQEVSTJZSA-N 497.527 2.946 0 1 JFAF CO[C@@H]1[C@@H](OC)N(S(=O)(=O)c2ccc(Cl)cc2)C(=O)N1S(=O)(=O)c1ccc(Cl)cc1 73311253 HNNLXQNSGNVKHO-HZPDHXFCSA-N 495.362 2.754 0 1 JFAF COc1cc(-c2nc(NCCNC(C)=O)ncc2C(=O)NCc2ccccc2)cc(OC)c1OC 82144600 ASXCHOHRSVVLIM-UHFFFAOYSA-N 479.537 2.647 0 1 JFAF Nc1nc2c(cnn2CCN2CCN(c3ccc(Cl)cc3)CC2)c2nc(-c3ccco3)nn12 84651656 DCQGWYFDBJKNRW-UHFFFAOYSA-N 463.933 2.792 0 1 JFAF Cc1nc([C@@H](NC(=O)C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CCCCN2)sc1CCO 84758286 GSKCHFXMXSYFCC-RDJZCZTQSA-N 454.955 2.717 0 1 JFAF CO[C@H]1C[C@@H]2C[C@@H](N[C@@H]3CCOC[C@H]3OC)C[C@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1 95597301 CCHUUIVQSFRZBX-UEBOSNLZSA-N 497.558 2.952 0 1 JFAF CCCN1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3cnccn3)cc2OC[C@@H]1C 95680916 UDYWKTSHZHHIHT-IEGUWTFLSA-N 469.586 2.945 0 1 JFAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc4c(c3)OCO4)ccc2O[C@H]1CN(C)C 95856885 UMGWAKLEIJOCML-PXAQALGRSA-N 484.553 2.841 0 1 JFAF CNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4ccccc4OC)CC3)c(OC(F)F)c21 100867823 TUVFHIDFNNRIFZ-UHFFFAOYSA-N 492.454 2.949 0 1 JFAF Cc1c(Cl)cccc1S(=O)(=O)NC(C)(C)CC(=O)NC1[C@@H]2CC3C[C@@H]1CC(C(N)=O)(C3)C2 103269478 JEMYWOKXSQSBLH-IATQVPIZSA-N 482.046 2.892 0 1 JFAF C[C@@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C 118914630 RFDAIACWWDREDC-UTKQWUAGSA-N 465.631 2.565 0 1 JFAF CN1C(=O)[C@@H]2[C@@H](C=C[C@H]([C@@H](O)C(c3ccccc3)c3ccccc3)N2NC(=O)OC(C)(C)C)C1=O 146305882 ZTRBIAPRDKBALH-YXPKMTABSA-N 477.561 2.843 0 1 JFAF O=C(NCc1ccccc1)[C@@H](Cc1ccccc1)C[C@H](O)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 219861037 IOYPJOJXHIZGKH-GMAHTHKFSA-N 497.573 2.799 0 1 JFAF COc1cc(Cl)c(C(=O)N2C[C@H](OCc3ccccc3)C[C@H]2C(=O)N[C@H](C)CO)cc1OC 299885153 VAEWSLUXWSUAPI-MDYRTPRTSA-N 476.957 2.654 0 1 JFAF Cc1ccc(S(=O)(=O)N2CCC(c3nc4ccc(S(=O)(=O)N(C)C)cc4[nH]3)CC2)cc1 586954471 ILPOPXILMSHMEZ-UHFFFAOYSA-N 462.597 2.690 0 1 JFAF O=C(c1cc(-c2cccnc2)[nH]n1)N1CCO[C@@]2(CCCCc3ccccc3OCCNC2=O)C1 618018211 WDGXBEUQACZGCA-SANMLTNESA-N 475.549 2.605 0 1 JFAF CNC(=O)CCCCC[C@H](NC(=O)Cn1ccnn1)c1ncc(-c2cc3ccccc3nc2OC)[nH]1 653827944 UYWMTDXWPYQHFD-FQEVSTJZSA-N 490.568 2.779 0 1 JFAF CC1=C[C@]2(c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)c2ccc(N)cc2O1 963666977 MMYFHZIGGCGDFU-IBGGVINMSA-N 485.540 2.922 0 1 JFAF O=C1C(=O)N(CCn2cc(COc3cc(=O)oc4ccccc34)nn2)c2ccc(Cl)cc21 1772612874 DKJFZKPKJLROCO-UHFFFAOYSA-N 450.838 2.846 0 1 JFAF O=C1C[C@](O)(C(F)(F)F)c2c(n[nH]c2C2CCN(c3ccnc(C(F)(F)F)n3)CC2)N1 1857596906 MEGFZRYPWBSFOV-OAHLLOKOSA-N 450.343 2.695 0 1 JFAF COc1ccccc1OCCC(=O)OCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1Cl 9438658 HFDLLEMSLSCIIJ-UHFFFAOYSA-N 470.931 2.550 0 3 JFAF COc1cc2c(cc1[C@@H]1OC[C@]3(OC(C)=O)[C@H]1CO[C@@H]3Oc1ccc3c(c1)OCO3)OCO2 14653807 CXBGSWYZVZJURE-FDMHNHSTSA-N 458.419 2.577 0 1 JFAF biogenic,in-vitro CSc1ccc(-c2ccc3c(c2)C(=O)N2CCN(C(=O)[C@H](N)C(C)C)C[C@@H]2C(=O)N3)cc1 25205049 LRDNTTXRSAZCMR-NHCUHLMSSA-N 452.580 2.664 0 1 JFAF biogenic CCN(CC)CCOC(=O)c1ccc(NC(=O)CCCC[C@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1 28756836 BEAXCSFDOBZBOP-ZVDOUQERSA-N 462.616 2.850 0 1 JFAF CSc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@@H](NC(=O)CCCN)C[C@@H]2C(=O)N3)cc1 33876108 MRGXGLPGGQFIJN-DYESRHJHSA-N 452.580 2.856 0 1 JFAF biogenic CNC(=O)[C@@H](c1ccc(F)cc1F)N1C(=O)[C@@H](C2Cc3ccccc3C2)NC(=O)[C@H]1CC(C)C 38211217 BHSQMVFEBBDVTO-DNVJHFABSA-N 469.532 2.909 0 1 JFAF CCOc1ccc(C(=O)NC[C@@H](CO)NC(=O)c2cn(-c3ccccc3)nc2C(F)(F)F)cc1 49114847 HKJHEYNVXJRHGM-INIZCTEOSA-N 476.455 2.811 0 1 JFAF CCCOc1cc(Cl)c(Cc2ncc(-c3ccco3)s2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 71282464 XEKVPVPCEVQFGX-PHNZBSFLSA-N 495.981 2.951 0 1 JFAF Cc1c2c(n3c1CCN(C(=O)[C@@H](C)N)CC[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O 71333672 SDXMDTNGMSSCPZ-DOTOQJQBSA-N 479.625 2.962 0 1 JFAF Cc1ccc2c(c1)C(=O)N([C@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)CC(=O)N2 82166624 UROMXUHLMSDOGR-SIKLNZKXSA-N 472.630 2.669 0 1 JFAF CCc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(-c2c(C)n(C)c(=O)n(C)c2=O)cc1)C(=O)O 95586400 YJBJPRUILPSVFT-IBGZPJMESA-N 483.952 2.701 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cccc(C)c3)ccc2OC[C@@H](C)NC[C@@H]1C 95687658 JVAILNWGWKBMPZ-YZZKKUAISA-N 475.611 2.889 0 1 JFAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)c1cnccn1)[C@H](C)CO2 95689516 BHMAENWMFITTIK-PMAPCBKXSA-N 497.596 2.862 0 1 JFAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@H]1CN(C)C(=O)C1CCOCC1 95703086 OKVFVEXXRJHKKI-JXQFQVJHSA-N 481.593 2.854 0 1 JFAF CN(C)C(=O)c1cccc(-c2ccc([C@H]3[C@@H](CO)N4C(=O)CN(C(=O)C5CCCC5)C[C@@H]34)cc2)c1 95868913 YXKCEKLFVCHYRF-BFLUCZKCSA-N 475.589 2.743 0 1 JFAF CN(C)C(=O)c1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)c2cnccn2)[C@H](CO)N3)c1 95877635 GIUIQLPEYPNMHT-VEXUSMLFSA-N 457.534 2.835 0 1 JFAF CCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4cscn4)cc3C(=O)N2C)O1 95892451 CNAOMAMVVWVAJK-ZTNFWEORSA-N 472.567 2.692 0 1 JFAF COCCn1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nc2c3ccccc3nc-2c1O 101802382 JAOIHUAWERYHRE-UHFFFAOYSA-N 451.508 2.718 0 1 JFAF O=C(NC[C@H](O)CO)c1nc2ccccc2n([C@@H]2C[C@@H]3CC[C@H](C2)N3C2CCCCCCC2)c1=O 114709461 VTODXEUVCXAPTB-CBPXPLCBSA-N 482.625 2.760 0 1 JFAF C/C=C(/C)C(=O)O[C@@H]1C[C@H]2C[C@@H](OC(=O)/C=C(\C)C(=O)O[C@@H]3C[C@@H]4CC[C@H](C3)N4C)C[C@@H]1N2C 238749923 CNZQGLUNWSBMAN-SKGIANGKSA-N 474.598 2.757 0 1 JFAF COc1c(NS(=O)(=O)c2ccc(C)cc2)cc(-c2ccc3nc(NC(C)=O)nn3c2)cc1C(N)=O 299840229 WCDJUYAAQCYINI-UHFFFAOYSA-N 494.533 2.571 0 1 JFAF O=C1c2ccc(O)cc2O[C@@](c2ccc(N3CCOCC3)cc2)(C(O)O)[C@H]1c1ccc(F)cc1 587342639 GEFWGBJVTSXSQA-JYFHCDHNSA-N 465.477 2.933 0 1 JFAF COC(=O)[C@@]1(CN2C(=O)c3ccccc3C2=O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587582223 KSVXYRCLQCXDFA-CLOONOSVSA-N 459.410 2.562 0 1 JFAF Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3c(N)ncnc3[nH]2)cc1 587953639 PBEASKHPRRUXIF-ROUUACIJSA-N 475.461 2.760 0 1 JFAF CC(C)(C)OC(=O)N1CCC(C)(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)CC1 1772601678 QQCCDSJWSBTDAK-UHFFFAOYSA-N 496.616 2.505 0 1 JFAF CC(C)(C)OC(=O)N1CC[C@H](C(=O)Nc2cc(Cn3c(=O)nc(O)c4ccccc43)ccc2N)C1 1772615607 NNMJIWBXCQUDSG-INIZCTEOSA-N 479.537 2.928 0 1 JFAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12OC[C@@H](C)[C@H](O)[C@H]2O 2356657932 YKEDJRDTHURFJC-XWZOKSDBSA-N 462.627 2.626 0 1 JFAF CN1CCN(c2ncnc3c2ncn3[C@H]2CN(Cc3ccc(-c4ccccc4)cc3)C[C@@H](CO)O2)CC1 61930625 UKHSPGPOJQMKSX-LOSJGSFVSA-N 499.619 2.637 0 3 JFAF CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)NCc3ccccc3)c21 8661130 LPJLJDZCXYIGMV-UHFFFAOYSA-N 465.369 2.838 0 1 JFAF Cc1cn(C[C@H](O)[C@@H](O)COC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O 13491293 SBQQMCWYBSPWES-DQEYMECFSA-N 472.541 2.576 0 1 JFAF COc1ccc(-c2ccnc(N[C@@H]3CO[C@@H]4[C@@H](NC(=O)c5ccc(N(C)C)cc5)CO[C@@H]34)n2)cc1 25430921 GFPHNIOEULCOEP-KEZOAJOQSA-N 475.549 2.595 0 1 JFAF biogenic O=C1[C@H]2[C@@H]3CC[C@@H]([C@H]4CC[C@@H]43)[C@H]2C(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 36187772 ZCZUBGDGYWIBGQ-QNXQDRBBSA-N 458.006 2.699 0 1 JFAF COc1ccc([C@@H]2CN=C3C(=O)c4c(c(CCN)cn4S(=O)(=O)c4ccc(C)cc4)C(=O)[C@H]32)cc1 49708791 YWYCAOZGLBMZRB-UNMCSNQZSA-N 491.569 2.777 0 1 JFAF NCCCNCCCCNCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)C1CCCCC1 64526378 UIRMNVOEQMAKFM-DEOSSOPVSA-N 465.727 2.836 0 1 JFAF O=C(Cn1c(-c2ccc(F)cc2)nc2ccc(OCCCN3CCOCC3)cc2c1=O)NCC1CC1 66101480 OTZWFHDNRCNYJO-UHFFFAOYSA-N 494.567 2.830 0 1 JFAF CC1(C)Oc2cc(O)ccc2[C@H]2C1=CCn1c(=O)n(-c3ccc(Br)cc3)c(=O)n12 72107948 QAPMPZGRPOJFFI-SFHVURJKSA-N 456.296 2.969 0 1 JFAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)CC)[C@@H](C)CO2 95690769 WKMZWDZZZDEYCM-WWMYMODYSA-N 462.591 2.961 0 1 JFAF CC(=O)N(C)C[C@@H]1Oc2cc(C3=CCCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C 95701426 IMFJIQUOPIEASW-HOIFWPIMSA-N 450.601 2.891 0 1 JFAF Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C)O3)cc1 95818777 GJDDCVVUYDCWDJ-JXQFQVJHSA-N 489.638 2.506 0 1 JFAF CCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4cccs4)cc3C(=O)N2C)O1 95888313 BBGKBFSYDHBCRP-SUMDDJOVSA-N 457.552 2.907 0 1 JFAF CN1C(=O)c2cc(NC(=O)NCc3ccccc3)ccc2OC[C@H]2O[C@@H](CC(=O)O)CC[C@@H]21 95888934 BPHFAFJONBDTMP-SLYNCCJLSA-N 453.495 2.864 0 1 JFAF CN(C)C(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4ccc(F)cc4)cc3C(=O)N2C)O1 95892702 VIDGDBZXEWMIQL-CZTZKLFOSA-N 469.513 2.937 0 1 JFAF COC(=O)[C@H]1CC[C@]2(OC=O)[C@@H]3CC[C@@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3[C@H](OC(C)=O)C(=O)[C@]12C 96927205 KJPIJYBGTPXUBK-YVNIMRRHSA-N 492.565 2.766 0 1 JFAF COc1cc(C(=O)C(=O)N2[C@@H]3CCC[C@@H]2[C@H]2c4ccccc4CCN2C3=O)cc(OC)c1OC 100405836 NTWYIYULRGRJGU-WOIUINJBSA-N 464.518 2.784 0 1 JFAF O=C1[C@@H](NS(=O)(=O)c2cc3c(Cl)nccc3s2)CCN1Cc1cc2[nH]cccc-2n1 100753905 SGMXXDVRQGBQSY-AWEZNQCLSA-N 461.956 2.857 0 1 JFAF COc1cc(-c2cnn(C)c2)cc(-c2cnc(N)c(C(=O)NC3[C@H]4CC5C[C@H]3CC(O)(C5)C4)n2)c1 101503507 UPYIQJIGRQRNIZ-BVEHUVDYSA-N 474.565 2.804 0 1 JFAF C[C@@H]1C[C@]2(C)CC(=O)[C@@H]1[C@@H]1C(=O)N(CCCCN3CCN(Cc4ccccc4)CC3)C(=O)[C@@H]12 137629649 HPEQTWUGEGMZOI-GNAGPYCMSA-N 451.611 2.821 0 1 JFAF COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N[C@H](C)CN(C)C)nc3n2)cc1CO 138935840 DRNKLHOOCMBXIS-SJORKVTESA-N 466.586 2.780 0 1 JFAF COc1ccc2cc(-c3cnnn3[C@H]3C[C@H](n4cc(C)c(O)nc4=O)O[C@@H]3COC(C)=O)ccc2c1 473136269 OZRGSKJJHRTYMO-MDNUFGMLSA-N 491.504 2.770 0 1 JFAF O=C(CN1CCN(c2ncccn2)CC1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587657419 WGPKPHSWKAWJIK-UHFFFAOYSA-N 462.460 2.594 0 1 JFAF COc1cc(C=CC(=O)NCCCCN(CCCN)C(=O)C=Cc2ccc(O)cc2)ccc1O 2356545962 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CC(C)CN(Cc1ccc(N2CCN(C(=O)[C@H](C)O)CC2)cc1)S(=O)(=O)Cc1ccccc1 147266698 OWDAPIFXUUKPPS-NRFANRHFSA-N 473.639 2.704 0 1 JFAF O=C(NCc1ccc(Br)cc1)[C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)NC1CCNCC1)C21CC1 168368363 XRVZUGYKWAKPCX-MTQWCTHYSA-N 458.400 2.762 0 1 JFAF CC(C)(C)[C@@H]1COC(=O)[C@H](Cc2ccc(F)cc2)CC/C=C/C[C@@H](CC(=O)NCCO)C(=O)N1 169293590 KYSBGEYKILVLBE-AWRQGWJDSA-N 476.589 2.913 0 1 JFAF C[C@H]([C@H](O)CCC(C)(C)O)[C@H]1CC[C@@]2(O)[C@@H]3CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@H]3CC[C@]12C 255236860 MSFNGOWODGGQNW-PVLLQRFESA-N 466.659 2.819 0 1 JFAF CC(C)COc1cc2nc(-c3cccc(S(=O)(=O)NCC(N)=O)c3)[nH]c2cc1Br 586937139 WDIAJXPHRABQCA-UHFFFAOYSA-N 481.372 2.791 0 1 JFAF Cc1c(NS(=O)(=O)c2ccc3nc([C@H](N)C4CC4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C 587255377 FQLJBHDMCLAUGX-LJQANCHMSA-N 452.540 2.571 0 1 JFAF CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](CO)Cc1ccccc1)[C@@H](C)CC 1857605500 AMGKYMHWPUSUDA-VIRINCGLSA-N 481.637 2.765 0 1 JFAF Cn1cnc(S(=O)(=O)N[C@H]2CC[C@@]34CCCN3C(=O)CCC[C@H]4[C@H]2Cc2ccccc2)c1 206040848 QIUIFPZEEJGWRV-MDAIXWLXSA-N 456.612 2.881 0 3 JFAF COC(=O)C(C)(C)NC(=O)[C@H](Cc1ccccc1)Nc1ncnc2c1ncn2-c1ccc(OC)cc1 1858682 WJRGEDIYTKCXBE-FQEVSTJZSA-N 488.548 2.915 0 1 JFAF COc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1CCN(C(=O)CCCC(=O)O)C[C@H]1C(=O)N2 4236417 WVUYDNHNRUOVEA-IBGZPJMESA-N 485.924 2.876 0 1 JFAF biogenic COc1ccc([C@@H](Cc2ccccc2)NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)cn1 26827081 KZPQIMBGYMFIER-KNQAVFIVSA-N 457.552 2.774 0 1 JFAF COc1ccc([C@H]2CC(c3ccc(OC)c(OC)c3)=NN2C(=O)[C@@H](C)O[N+](=O)[O-])c(OC)c1 43072188 JYOBIRIUTPOQRP-FZKQIMNGSA-N 459.455 2.996 0 1 JFAF COc1cccc(C(=O)N[C@H]2CC[C@]3(O)[C@@H]4Cc5ccc(O)c6c5[C@]3(CCN4CC3CC3)[C@@H]2O6)c1 87723609 MCVSUAXKBBAXPV-OIBUZEEESA-N 476.573 2.764 0 1 JFAF Cc1ccccc1-n1c(Cn2nc(CCC(N)=O)c3c(N)ncnc32)cc2cccc(C)c2c1=O 88345735 LRHYXMKKPWPLDM-UHFFFAOYSA-N 467.533 2.796 0 1 JFAF CO[C@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H](C)N(Cc2nccs2)C[C@@H]1C 95692413 ILRMXYQNFGXKSX-FTRWYGJKSA-N 496.655 2.521 0 1 JFAF O=C(NCC[C@H]1CC[C@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@@H](CO)O1)Nc1ccc(F)cc1 95869013 YYENBQOENCNRLH-YZGWKJHDSA-N 485.965 2.878 0 1 JFAF O=C(Cc1ncns1)[C@@H]1C[C@@H](F)CN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1 96177880 ROZOAZNVCZRWPU-DOMZBBRYSA-N 453.507 2.654 0 1 JFAF CN(C)CCCOc1ccc([C@H]2CN(c3nc(-c4ccncc4F)cc(=O)n3C)CCO2)cc1 113089146 FORSRRBMBLBGEW-HSZRJFAPSA-N 467.545 2.890 0 1 JFAF Cc1noc(C)c1Cn1cc(N2C(=O)N(Cc3cccc(OCC(=O)O)c3)C(C)(C)C2=O)cn1 116673965 WIUPNKMKPWGVSG-UHFFFAOYSA-N 467.482 2.747 0 1 JFAF NC(=O)c1cn(CC(=O)N2CCS[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc12 148255703 QRSZHIMPDAFWJY-QFIPXVFZSA-N 474.945 2.751 0 1 JFAF Cc1cc(N2C[C@@H]3CN(C(=O)c4c(F)cccc4-n4nccn4)C[C@H]3C2)nc(C(F)(F)F)n1 166993147 BNHZMWOUKQLDIJ-ZIAGYGMSSA-N 461.423 2.732 0 1 JFAF Cc1nc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)C(C)C)[C@@H]3c3cccnc3N3CCOCC3)cc2)no1 169696502 AJRRZUQYBDBDIC-SFTDATJTSA-N 489.532 2.775 0 1 JFAF CC(C)(O)CNC(=O)c1ccc(F)cc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1 169701911 BZVVPJPILSWENG-UHFFFAOYSA-N 465.489 2.780 0 1 JFAF COc1cc(C)cc2cc(-c3c(CN4CCNC(=O)C4)c(C(C)(C)O)n4ncnc(N)c34)sc12 217831305 QWKBMCGLZANBBQ-UHFFFAOYSA-N 480.594 2.669 0 1 JFAF CC(=O)O[C@H]1CC[C@@H](C)[C@]23OC(C)(C)[C@H]([C@@H](O)[C@H](OC(=O)c4ccoc4)[C@]12C)[C@H]3OC(C)=O 238781175 XLYZUCCPECGBHX-GHCRHULKSA-N 464.511 2.643 0 1 JFAF COc1ccc(Cc2nc(-c3ccc(CC[C@@](N)(CO)COP(=O)(O)O)cc3)co2)cc1 299833627 HWEUOGCBOUCSRY-JOCHJYFZSA-N 462.439 2.673 0 1 JFAF CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cc(Cl)c(Cl)nc4[nH]3)CC2)CC1 586956169 XYTXKWYTPFOUKZ-UHFFFAOYSA-N 475.402 2.578 0 1 JFAF CCOC(=O)c1c(COCCN2C(=O)c3ccccc3C2=O)[nH]c2ccc(S(C)(=O)=O)cc12 587651239 PFFYSQMCKRDSPP-UHFFFAOYSA-N 470.503 2.561 0 1 JFAF O=C(C1CCC(CN2C(=O)N[C@@H]3CCS[C@H]3C2=O)CC1)N1CCN(c2ccccc2F)CC1 618016524 VTPKFVKABLBPBJ-QIBIFGARSA-N 474.602 2.707 0 1 JFAF CCOC(=O)[C@@H]1[C@H](c2ccc(C)cc2)N[C@@H](c2ccc(C)cc2)[C@H](C(=O)OCC)S1(=O)=O 653795654 NPPSMQZMRALFCW-MYGLTJDJSA-N 459.564 2.967 0 1 JFAF Cc1ncc(-c2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cnc2N2C[C@H](O)[C@@H](O)C2)cn1 1772600649 PNIOIDLXCYNADK-OALUTQOASA-N 491.882 2.809 0 1 JFAF Cc1cccc(C(=O)N2CCOC[C@H]2Cc2cc(-n3nccn3)ccc2Cl)c1-n1nccn1 1772605791 FIPXBPYXRCPALA-LJQANCHMSA-N 463.929 2.894 0 1 JFAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ccc(CN2CCC(F)(F)CC2)nc1 1772645503 KVOJTFGPNFHRHP-HDMKZQKVSA-N 462.501 2.982 0 1 JFAF Cc1c(C(=O)N2CCc3nc(-c4ccc(F)cc4)sc3C2)cnn1-c1nc(=O)c2cccn2[nH]1 1857592997 ABSOYZISXUTHPO-UHFFFAOYSA-N 475.509 2.978 0 1 JFAF COC(=O)N[C@@H]1CC(C)(C)c2ccc(N=c3[nH]c(=NCC(F)F)c4occc4[nH]3)cc2NC1=O 1857628427 FIPLZUDZTBBURI-OAHLLOKOSA-N 474.468 2.832 0 1 JFAF Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COCc2ccccc2Br)[C@@H](O)[C@@H]1F 1857645396 CXSPIBLXJQCWNT-DDFXLWFNSA-N 472.702 2.638 0 1 JFAF N=c1[nH]c(=N)c2cc(NCc3ccc(CCNC(=O)c4ccc5c(c4)OCCO5)cc3)ccc2[nH]1 1857755615 RCTBNPDMQRKTGO-UHFFFAOYSA-N 470.533 2.811 0 1 JFAF CCCCCOC(=O)[C@@H](N[P@]1(=O)CO[C@@H](Cn2cnc3c(N)ncnc32)CO1)[C@@H](C)CC 1857774240 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FSRFAIRZDOLMPE-WDDPZZSTSA-N 473.595 2.656 0 1 JFAF COC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NS(=O)(=O)c4cccc(F)c4)cc3C(=O)N2C)O1 95889071 BVHGDLJKDXBORL-OZOXKJRCSA-N 492.525 2.570 0 1 JFAF O=C1N(c2ccc(OC(F)(F)F)cc2)C[C@@H]2C[C@H](NS(=O)(=O)c3cccnc3Cl)CN12 96168546 AGLDDPDSCIKKKZ-AAEUAGOBSA-N 476.864 2.995 0 1 JFAF CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCN4CC(N)(CO)CO)no2)cc1Cl 114103059 DHAZRCMTOYHEBF-UHFFFAOYSA-N 458.946 2.889 0 1 JFAF Cc1c(C(=O)NCCCN(C)C)sc2ncnc(Nc3cccnc3O[C@@H](C)CCN)c12 118823081 PERNZYRQNVVDHP-AWEZNQCLSA-N 457.604 2.936 0 1 JFAF Cc1nc([C@](C)(CS(C)(=O)=O)NC(=O)c2cc(OCC(F)(F)F)c(C3=CCC3)cn2)no1 146511705 MPBMGCXDJTZZBU-SFHVURJKSA-N 474.461 2.581 0 1 JFAF COc1c2n(c3ccc(Cl)cc13)[C@]1(O)C(=O)N(C)C(=O)[C@]1(O)c1c-2[nH]c2ccc(Cl)cc12 147243184 BCFVHVKRKHBTGK-YADHBBJMSA-N 472.284 2.950 0 1 JFAF in-vitro Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(CN6CCNCC6)cc5[nH]4)c3N)ccc2[nH]1 149925095 YAQMWABNMQSFJS-UHFFFAOYSA-N 454.538 2.757 0 1 JFAF COc1cccc(CNC(=O)c2cc(-c3nnn(C[C@H]4CC[C@H](NC(C)=O)CC4)n3)cc(C)n2)c1 167299908 FVKRTYIXQYFBNM-RVWIWJKTSA-N 477.569 2.677 0 1 JFAF CCC1([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)c2ccc(C)o2)COC1 207416641 DNAPDJCKXPGKFH-JOCHJYFZSA-N 453.495 2.915 0 1 JFAF COC(=O)N[C@@H](CCNC(=O)c1nc(C#N)c2cc(Oc3ccccc3)ccc2c1O)C(=O)O 214603094 ZDCVKICACMNTDT-KRWDZBQOSA-N 464.434 2.533 0 1 JFAF CC1=C(C)C(=O)O[C@@H]([C@@H](CO)[C@H]2CC[C@H]3[C@@H]4C[C@@H](O)[C@@]5(O)CCCC(=O)[C@]5(C)[C@H]4C[C@@H](O)[C@@]32C)C1 255271451 UHWZHELCERUWCD-OOHVVAOXSA-N 490.637 2.531 0 1 JFAF C[C@H]1C=C[C@H]2[C@H]1C[C@H]1C=CCCC(O)=C3C(=O)N[C@H](C3=O)[C@@H](O)CCNC(=O)C=CC=CC[C@H]21 299809094 YVLAFZPZBWKPAA-WDXNCPTMSA-N 466.578 2.660 0 1 JFAF CN1C(=O)[C@H](c2ccc3c(O)nc(O)nc3n2)C(=O)[C@H]2c3c[nH]c4cccc(c34)C[C@H]2C1(C)C 587554223 HGCFXGAXVVWXPW-MDASCCDHSA-N 457.490 2.777 0 1 JFAF CCOc1ccc(-c2nn(C(=O)[C@@H]3CCS(=O)(=O)C3)c(=O)c3ccccc23)cc1OCC 587670174 IJGKLKABMLJVAR-MRXNPFEDSA-N 456.520 2.936 0 1 JFAF Cc1c([C@@]2(C)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cnn1-c1ccc(Br)cc1 963215820 NCFUMSABEFCXFX-YDHSSHFGSA-N 495.381 2.688 0 1 JFAF Cc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3cn(C)nc3C(N)=O)c(F)c2)n[nH]1 1857544194 MGNZSIKQOCJNLD-HUUCEWRRSA-N 452.490 2.984 0 1 JFAF COc1cc(-n2c3c(c4nc[nH]c(=N)c42)CCC3)ccc1NC(=O)CN1C(=O)COc2ccccc21 1857558774 ADBNCWBKEIUOCF-UHFFFAOYSA-N 484.516 2.694 0 1 JFAF CCCCCC[C@H](O)C=CCCCCCCC=CCCC(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356608844 IQKISTNYFDXAGD-HCWFNAMGSA-N 486.646 2.894 0 1 JFAF CC(C)C[C@H](C(=O)N[C@@H](C(=O)O)C(C)C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 2356721133 VJVAHPQSCCPZMJ-MPCDZSKCSA-N 468.554 2.844 0 1 JFAF C[C@H](C(=O)NC(C)(C)C)N(C(=O)C[S@@](=O)CC(=O)Nc1ccc(F)cc1)C1CCCC1 19941146 NKCZFQYVTMJIIS-LHEBDHONSA-N 453.580 2.587 0 3 JFAF CC1=C(C(=O)N2CCOCC2)C[C@H](CC(=O)NC2CCCC2)C(=O)N1Cc1ccc(F)cc1 61921711 VMWKSAWHDYAYEV-LJQANCHMSA-N 457.546 2.756 0 3 JFAF Nc1ccccc1CNC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1 4201966 NPPBGRFETXSDOX-URXFXBBRSA-N 459.550 2.608 0 1 JFAF CSc1ccc(-c2ccc3c(c2)C(=O)N2CCN(C(=O)C4CCNCC4)C[C@@H]2C(=O)N3)cc1 5396431 MQTGZZFESOFXMY-JOCHJYFZSA-N 464.591 2.680 0 1 JFAF biogenic COc1cc([C@H](c2cc(OC)c3c(c2)OCO3)[C@H]2COC(=O)[C@@H]2COC(C)=O)cc(OC)c1O 13461606 KERKFCAENSLKLT-GCKMJXCFSA-N 474.462 2.631 0 1 JFAF biogenic C[C@H](NCCc1ccc(NCC(=O)O)c(I)c1)[C@H](O)c1ccc(O)cc1 13862643 YBSJGZFCWUMGSR-BUXKBTBVSA-N 470.307 2.748 0 1 JFAF O=C(COc1ccccc1)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(NS(=O)(=O)Cc2ccccc2)c1=O 25233526 NHHSMHGLZSICGY-RTWAWAEBSA-N 493.585 2.815 0 1 JFAF biogenic CC(C)[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CC[C@H](C(=O)c3csc(CN4CCCCC4)n3)[C@@H]21 27299583 RAKWMRLAFIXUGU-WQCNXYOZSA-N 453.630 2.781 0 1 JFAF Cc1c(C(=O)N2CCOCC2)oc2c1-c1nn(CC(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)cc1CC2 36146012 WFVMZFGZIAOUOS-JTDSTZFVSA-N 454.571 2.963 0 1 JFAF COc1cc(Cc2cnc(N)nc2N)cc(OCCCC[C@H]2SC(=O)NC2=O)c1Br 45303127 ZRBZASDHCHPXSA-CQSZACIVSA-N 496.387 2.904 0 1 JFAF CCCCOCCOC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1coc(-c2ccccc2C)n1 82071249 LZXXBBPTNHFXTF-HXUWFJFHSA-N 477.583 2.935 0 1 JFAF O=C(CNC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)N[C@@H]1CCCCNC1=O 82072019 UPGARWVNUIEUSR-CYBMUJFWSA-N 492.376 2.894 0 1 JFAF CCc1[nH]c2nc(Sc3ccc4c(N5CC(N)C5)ncnc4c3)nc(N3CC[C@@H](N)C3)c2c1Cl 95589688 QJSNNVKVAZIPNW-GFCCVEGCSA-N 496.044 2.953 0 1 JFAF CNC[C@@H]1Oc2ccc(NC(=O)Nc3ccc(OC)cc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95859328 SBTJRJPUBKNDRG-DMPWYTOCSA-N 456.543 2.779 0 1 JFAF C[C@@H]1C[C@]2(C)CC(=O)[C@@H]1[C@H]1C(=O)N(CCCCN3CCN(Cc4ccccc4)CC3)C(=O)[C@@H]12 101177700 HPEQTWUGEGMZOI-YKVYKZNASA-N 451.611 2.821 0 1 JFAF COc1cc([C@H]2Oc3c(OC)cc(/C=C/C(=O)O)cc3[C@@H]2COS(=O)(=O)O)ccc1O 535384630 DDGLFRJITJFPDK-ZMOFONSMSA-N 452.437 2.544 0 1 JFAF in-vitro CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(Cl)nc2[nH]1 586936978 PGMYGBLKRIQOSE-ZDUSSCGKSA-N 463.368 2.719 0 1 JFAF CCCc1c(O)ccc2c1O[C@@](CS(C)(=O)=O)(c1ccc(S(C)(=O)=O)cc1)CC2=O 587488049 OZCVVXKSUGELGT-NRFANRHFSA-N 452.550 2.654 0 1 JFAF CCCN1C(=O)N[C@@]2(O)[C@@]1(O)c1ccccc1[C@@]21N[C@H](C)Cc2cc(Br)c(F)cc21 587776685 YDOWBPUPIKDYAF-QHKXXMBBSA-N 476.346 2.649 0 1 JFAF COc1cc(-n2c3c(c4nc[nH]c(=N)c42)COC3)ccc1NC(=O)Cc1nccc(C(F)(F)F)n1 1857544764 IKAMTWXKRZDSMA-UHFFFAOYSA-N 485.426 2.862 0 1 JFAF Cc1nccn1CCNC(=O)/C=C/c1cn(-c2ccc(S(C)(=O)=O)cc2)nc1-c1cccnc1 1857653727 WXUWDXKSLDTSOR-BJMVGYQFSA-N 476.562 2.672 0 1 JFAF C[C@@H]1C=CC(C)(C)[C@H]2CC[C@@](C)(O2)[C@H](O)[C@@]2(O)O[C@@H](C[C@@H](C)[C@H]2OC(=O)c2cccnc2)C1=O 2356337385 UQRHBUYDCRKKKW-SMLIZCMJSA-N 473.566 2.820 0 1 JFAF COc1cc([C@@H]2Oc3cc4c(c(O)c3C[C@@H]2O)C[C@@H](O)[C@H](c2ccc(O)cc2)O4)cc(OC)c1O 2356393978 ZKYFKCRMBDFXAW-GSLLHJMHSA-N 482.485 2.895 0 1 JFAF CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H]([C@H](C)O)CC[C@@]43O)C2)[C@@H]1O 2356787335 BITFXPNIMNKNER-ADYSZXCDSA-N 494.669 2.928 0 1 JFAF CCOC(=O)c1c(NC(=O)N[C@H](Cc2ccccc2)C(=O)OC)sc2c1CCN(C(C)=O)C2 13443736 VYIARGVYAVKIQJ-QGZVFWFLSA-N 473.551 2.735 0 1 JFAF N=C(N)c1ccc(N2CC3(CCN(C(=O)C[C@@H](CC(=O)O)c4ccccc4)CC3)CC2=O)cc1 13560394 OTQPSOHVLSUEKO-FQEVSTJZSA-N 462.550 2.965 0 1 JFAF CS(=O)(=O)Nc1cc([C@H](O)CN[C@@H](CCCCC(=O)O)Cc2ccccc2)ccc1O 26824127 ZPTJECASUVIKJM-GHTZIAJQSA-N 450.557 2.643 0 1 JFAF CCCCCOc1ccc(C[C@H](NC(=O)[C@@H]2CC(=O)N(C)[C@@H]2c2cccnc2)C(=O)O)cc1 27858620 SAWNEBBEUABBIH-FUPPJEDESA-N 453.539 2.982 0 1 JFAF CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)C[C@@H](N)C1=O)C2 28226840 HZOFQKPYJBCUGC-YUGFUXRRSA-N 499.677 2.577 0 1 JFAF O=C(O)CC[C@H](NC(=O)c1ccc(CNc2ccc(/C=C3\SC(=O)NC3=O)cc2)cc1)C(=O)O 40880168 XZISQPLEZJNKDU-PBXDPIQXSA-N 483.502 2.670 0 1 JFAF COc1ccccc1N1CCN(C(=N)NCCCNS(=O)(=O)c2cccc3ccccc23)CC1 43023679 HBMLSWFKFNOFCI-UHFFFAOYSA-N 481.622 2.863 0 1 JFAF CN[C@@H](C)C(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)C(C)C 59201501 SOWOWEPRDWOROA-AJSBUHFISA-N 464.610 2.632 0 1 JFAF CC[C@H](C)[C@H](NC(=O)c1ccc(NC(=O)[C@@H](N)[C@H](C)CC)c(OCc2c[nH]cn2)c1)C(=O)O 72120124 DQBUNKFYCZRHLN-NIHZBZNOSA-N 459.547 2.530 0 1 JFAF CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1C(C)C 82166775 IUHFTIUCIBMFBZ-DHIUTWEWSA-N 472.630 2.667 0 1 JFAF O=C(NCCN1CCOCC1)c1ccc2c(c1)[C@@H](NCCCN1CCCC1=O)CC1(CCCCC1)O2 82181211 AKUQQQTXKSLMSH-DEOSSOPVSA-N 498.668 2.877 0 1 JFAF COc1ccccc1CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 82211296 GTPYXGHEULQFKF-SGNDLWITSA-N 485.625 2.541 0 1 JFAF CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1cncnc1)C[C@H](C)[C@H](OC)CN(C)C2=O 95688688 GKKKBEGITMWCFG-YZZKKUAISA-N 469.586 2.831 0 1 JFAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccc(C(F)(F)F)cc2)O1)NCC1CC1 95884793 AHDGCRGIWUZANO-WCIQWLHISA-N 485.503 2.763 0 1 JFAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)Nc3cn(C)nc3C)O[C@H]1CO2 95892165 QAPZUJBKNAIZNQ-WEYGHZABSA-N 483.569 2.877 0 1 JFAF CC(=O)c1cn(CC(=O)N2[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@H]3C[C@H]32)c2nnccc12 143865126 HWMZEUIQDTXQPA-ZMYBRWDISA-N 469.904 2.732 0 1 JFAF CC(C)n1cc(C(=O)c2cncc(NC(=O)Cn3cc(C4(O)CCCC4)nn3)c2)c2cncnc21 169707904 BHPWAMKRZZQIIU-UHFFFAOYSA-N 474.525 2.630 0 1 JFAF CC(=O)N[C@@H]1CCN(C(=O)Nc2cn(C(N)=O)c3ccccc23)[C@@H]1C(=O)NCc1cccc(Cl)c1 200876817 LZVXUFJNBOWFDL-NQIIRXRSSA-N 496.955 2.649 0 1 JFAF CN(C1CCC1)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)n2)cc1 203845379 PTCRLMHRYYAFFG-UHFFFAOYSA-N 463.563 2.852 0 1 JFAF O=C(Nc1nc2ccc(CO)cc2[nH]1)c1cccc(Cn2nc(-c3cccnc3)ccc2=O)c1 212481591 SJQNLSWHMMJEKW-UHFFFAOYSA-N 452.474 2.975 0 1 JFAF C[C@@H](Nc1nc(N)nc(N)c1C#N)c1nc2c(F)ccc(Cl)c2c(=O)n1-c1cncc(F)c1 220858065 DHEKIAITWHNQAM-MRVPVSSYSA-N 469.843 2.711 0 1 JFAF C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1[C@H](C)CC 299878005 IFDMXBKTOHZQNS-NQSCKRDGSA-N 491.032 2.932 0 1 JFAF CO[C@@H]1[C@@H](N)[C@@H](O)[C@H](Oc2ccc3cc(NC(=O)c4ccccc4)c(=O)oc3c2Cl)OC1(C)C 473111574 AFKPHZASFDRAHI-XNSSQMBPSA-N 488.924 2.916 0 1 JFAF O=S(=O)(NCCc1cccs1)c1ccc(-c2nc3cc(-n4cnnn4)ccc3[nH]2)cc1 586944817 WQKCICSXVRYDFE-UHFFFAOYSA-N 451.537 2.788 0 1 JFAF Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3nc(Cl)c[nH]c-3n2)cc1 586953404 TYQWBLVGEZXLBY-ZDUSSCGKSA-N 466.951 2.811 0 1 JFAF c1cc(CN2CCCC2)cc(-c2nnnn2[C@H]2CO[C@@H]3[C@@H](NCC4CCCCC4)CO[C@@H]23)c1 1772631002 BINNOGZXQCBITG-XQUALCHDSA-N 452.603 2.813 0 1 JFAF CCO[C@H](C)NC(=O)CC1(O)C=C(Br)C(OC)(OCC)C(Br)=C1 2356447220 XKSUTLAGTIILDT-SFNBMPIDSA-N 457.159 2.557 0 1 JFAF CC[C@H](C)[C@H](NC)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NC=Cc2ccc(cc2)O[C@H]1C(C)C 2356464191 ARFZEJYVBXGWDN-NHKCCNDQSA-N 486.657 2.840 0 1 JFAF COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@@H](C)CN(C)C)c(OC)c1 4080731 XMUIODQTHMDNLY-DQLWACAZSA-N 454.571 2.928 0 1 JFAF C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C)N(C)C 13581849 HIHPOLCVAWABTN-KVJIRVJXSA-N 456.631 2.652 0 1 JFAF CNC(=O)[C@@H]1Cc2ccc(NS(=O)(=O)O)cc2CN1C(=O)CCc1cccc(C(F)(F)F)c1 14952739 ZQNPCVCBGKGZRA-SFHVURJKSA-N 485.484 2.552 0 1 JFAF CSc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@@H](NC(=O)CCCN)C[C@H]2C(=O)N3)cc1 33876110 MRGXGLPGGQFIJN-UTKZUKDTSA-N 452.580 2.856 0 1 JFAF biogenic Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCC(N)=O)[nH]c3ccc(Br)cc23)c1 40895791 QZULXQOZSVRSHC-UHFFFAOYSA-N 464.341 2.595 0 1 JFAF CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1C(C)C 82166352 GRAPWAZJFBKOFR-DHIUTWEWSA-N 472.630 2.811 0 1 JFAF C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)Cc1ccncc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O 95709317 KSNLOAXLEIAZEW-OGKFIPCTSA-N 487.622 2.584 0 1 JFAF COc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)C(C)=O)[C@H](C)CN([C@@H](C)CO)S2(=O)=O 95729263 MAZCVCOHEDBGAE-SAHWJRBASA-N 476.595 2.609 0 1 JFAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(Cc1cccnc1)CC31CN(C(=O)NC(C)C)C1 95865335 JRBRBHNKCGVZKG-QFIPXVFZSA-N 463.582 2.803 0 1 JFAF CCS(=O)(=O)N1CCC2(CC1)CN(Cc1cccnc1)[C@@H](CO)c1c2c2ccc(OC)cc2n1C 95868507 HCACSAIHLXJQMK-QHCPKHFHSA-N 498.649 2.814 0 1 JFAF CCCN1[C@@H]2c3ccc(-c4ccccc4OC)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NCc1ccccn1 95881543 HGCDJUDEQZLPFK-AAOIWRJWSA-N 488.588 2.609 0 1 JFAF CC[C@@H](NC(=O)N1CC(=O)NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1cc(C(=O)O)co1 96272312 AJGOHHUCZZWOSX-CZUORRHYSA-N 477.901 2.618 0 1 JFAF NC(=O)c1ccc(Oc2ccc(-c3cc([C@H](O)CO)cc(C(N)=O)n3)cc2)c(C(F)(F)F)c1 114591531 PBYBQIHARCALHG-GOSISDBHSA-N 461.396 2.783 0 1 JFAF NC(=O)c1cccc([C@@H]2C[C@@H]3CC[C@H](C2)N3CCN(CCc2cccc(F)c2)C(=O)CO)c1 117296256 VLCAXRJOMPTENL-VILGAWFOSA-N 453.558 2.699 0 1 JFAF Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@H](N)C[C@@H](F)C1 169699295 VHHMNEWIYJHDIY-MNOVXSKESA-N 465.505 2.922 0 1 JFAF CCO[C@@H](CN1CCC2(CC1)CCN(C1=C(C)C(=O)OC1)C2=O)c1ccc2c(c1C)COC2=O 206790560 CWBAIUJUQLWRSX-QFIPXVFZSA-N 468.550 2.888 0 1 JFAF Nc1ncnc(N2CCN([C@@H](CN3CCC3)c3ccc(F)cc3Cl)CC2)c1-c1cn[nH]c1 218683859 WYONQEKTSMEJPL-IBGZPJMESA-N 456.957 2.810 0 1 JFAF O=S(=O)(c1cc(Br)cc(-c2nc3cc4c(cc3[nH]2)OCO4)c1F)N1CCOCC1 587139637 MXBVVDCSERKBLI-UHFFFAOYSA-N 484.303 2.881 0 1 JFAF CCN1CCN(c2nc3c(C)cccn3c(=O)c2[C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)CC1 587439614 WVRBUWMRHWHMOT-JPYJTQIMSA-N 460.534 2.642 0 1 JFAF CN1CCN(CCCN=c2nc(-c3ccncc3)[nH]c3c2CN(Cc2ccccc2)CC3)CC1 653798233 KKFLLWARGPNMPF-UHFFFAOYSA-N 457.626 2.568 0 1 JFAF C[C@@H](F)Oc1cc(C(=O)N2CCN(C)CC2)ccc1NC(=O)c1csc2c(O)ncnc12 653859588 OKCLKDWPPBNWMD-LBPRGKRZSA-N 459.503 2.731 0 1 JFAF Cc1sc2c(c1C)[C@@]1(CS(=O)(=O)N2C)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962955797 AAEFFUYPIDWZIQ-KPZWWZAWSA-N 462.927 2.919 0 1 JFAF O=C(N[C@@H]1CCN2C(=O)[C@@H]3C[C@@H](OCc4ccc(F)cc4)CN3C(=O)[C@H]12)c1ccc(F)c(Cl)c1 2356309289 UTTWCPARENQGBR-DBOLQNLKSA-N 489.906 2.517 0 1 JFAF COc1ccc2c(c1)[C@@H](CS(=O)(=O)O)[C@H](c1cc(C=CC(=O)O)cc(OC)c1O)CO2 2356411378 NOMLRGPZCQJJLV-DLBZAZTESA-N 450.465 2.655 0 1 JFAF CC(=O)O[C@@H]1O[C@@H]2O[C@@H]3OC(=O)C(=CC[C@]4(OC(C)=O)CCCC(C)(C)C4)[C@@H]3[C@@H]2[C@H]1OC(C)=O 2356421541 NMUUJHGEYJKFAT-BVALOFLSSA-N 480.510 2.528 0 1 JFAF O=C(Nc1ccccc1)[C@@H]1C[C@H](O)[C@H](O)[C@H]2NC(=S)N(c3cccc(C(F)(F)F)c3)[C@H]21 2356871290 XZKMBGKGRYGXFR-FPSMNIFISA-N 451.470 2.518 0 1 JFAF CCCCCc1noc([C@H](CC)NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(C)=O)n1 26466704 LSMFOPAHJLBGHK-ROUUACIJSA-N 482.474 2.589 0 1 JFAF COC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)C1(NC(=O)[C@H](SC(C)=O)C(C)C)CCCC1 26848029 TYBASKJUMUFCJV-VQTJNVASSA-N 478.611 2.629 0 1 JFAF COC[C@H]1O[C@@H](OCCc2ccccc2)[C@H](NCCN)[C@H](OCc2ccc3ccccc3c2)[C@@H]1O 64415712 UGHKLNGSGPLSMU-VNFNVIIVSA-N 480.605 2.633 0 1 JFAF CC(C)(CNC(=O)C1(C(=O)O)CC1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1 64559993 AEUBAHRRUIVUII-UHFFFAOYSA-N 473.526 2.788 0 1 JFAF CC(=O)N1CCC2(CC1)C[C@H](NC[C@@H]1CCCO1)c1cc(C(=O)NC[C@@H]3CCCO3)ccc1O2 82182674 HXLQYCDQVNOXRE-FUDKSRODSA-N 471.598 2.569 0 1 JFAF CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1C 82235224 BBNFCKXJQFOMEV-DXIQSLLYSA-N 458.603 2.503 0 1 JFAF COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1cccnc1)C[C@H](C)[C@@H](OC)CN(C)C2=O 95662618 MONOFYZVTFTEBW-JXQFQVJHSA-N 484.597 2.673 0 1 JFAF C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)Cc1cccc(C(F)(F)F)c1 95810157 KWAFQNIHTBJTFB-NJNPRVFISA-N 497.562 2.953 0 1 JFAF COc1ccccc1-c1cn(CC[C@@H]2CC[C@H](NC(=O)c3ccccc3F)[C@@H](CO)O2)nn1 95907629 ZFCRAKMHSLFHGS-ITSWEJNFSA-N 454.502 2.821 0 1 JFAF CCN1CCN([C@@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(O)c(OC)c3)[C@H]3C(=O)OC[C@H]23)OCO4)CC1 96938875 SMYMLQXMLIIUQU-LVEBQJTPSA-N 496.560 2.751 0 1 JFAF Nc1cccnc1[C@H]1CC[C@H](N2CC(NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)CC1 101441516 WTXGXHROIBXUJC-GLRZTSSQSA-N 475.515 2.939 0 1 JFAF CCN(Cc1ccccn1)c1cccc(C(=O)N2CCc3ccc(OS(N)(=O)=O)cc3C2)c1 103301284 BYGRJGOUPKRJRB-UHFFFAOYSA-N 466.563 2.889 0 1 JFAF Cc1cc(Nc2ncc(F)c(N[C@@H]3[C@@H]4C=C[C@H](C4)[C@@H]3C(N)=O)n2)ccc1N1CCN(C)CC1 113642262 KSOVGRCOLZZTPF-WWEWDKITSA-N 451.550 2.507 0 1 JFAF CCOC(=O)N[C@H]1Cc2ccc(OCCNS(=O)(=O)c3cn(C)cn3)cc2[C@@H]1Cc1ccccc1 114195977 QKFWCNISSZNCLY-GOTSBHOMSA-N 498.605 2.775 0 1 JFAF C[C@@H](N1CCn2nc(-c3cccs3)nc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 169343605 HKJIRBQDXUPUPS-SPLOXXLWSA-N 457.510 2.668 0 1 JFAF CN(C)CCOc1cc(Nc2cc(C3CC3)[nH]n2)nc(NCc2cc(-c3ccncn3)no2)n1 203008602 VKTDKLZJNIGSGI-UHFFFAOYSA-N 462.518 2.818 0 1 JFAF CCOC(=O)[C@H]1[C@H]2C(c3ccc(O)cc3)=C(c3ccc(O)cc3)[C@@H]([C@H]1C(=O)OCC)[S@@]2=O 254073921 AROVWVRJHVEVEV-UEABUWIJSA-N 456.516 2.880 0 1 JFAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)[C@H](C)CC)N(C(=O)CCNC(=O)OCc2ccccc2)C1 299883642 RRNIRMQDFVKXGL-XBYSBRQOSA-N 491.629 2.612 0 1 JFAF CCN(CC)CCCn1c(=O)/c(=C/c2ccc(O)cc2)s/c1=C1\C(=O)Nc2ccc(Cl)cc21 473114713 PENOWFUWZBTBBO-MRAJOONFSA-N 484.021 2.981 0 1 JFAF CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc3c(cc2[nH]1)NC(=O)CC3 586934446 BTPDUYQGBJGCOA-HNNXBMFYSA-N 496.998 2.555 0 1 JFAF COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(Br)c(F)cc3[nH]2)[C@@H](C)O)cc1 586938728 QWWXAQLWHDFLBA-ABKXIKBNSA-N 458.309 2.874 0 1 JFAF C[C@]1(CN2C(=O)c3ccccc3S2(=O)=O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587610565 CSLDZXRQUVKZIA-AUSIDOKSSA-N 451.456 2.957 0 1 JFAF CO[C@H]1CCCN(C(=O)c2n[nH]c3cc(O)c(C(=O)N(C)c4ccc(N5CCOCC5)cc4)cc23)C1 1772631942 RSPZSUZMTGTRAT-IBGZPJMESA-N 493.564 2.633 0 1 JFAF O=C(Nc1cc2sc(N3CCOCC3)nc2cc1N1CCC(CO)CC1)c1cnn2cccnc12 1857573133 OSATXCGVOWUMIG-UHFFFAOYSA-N 493.593 2.637 0 1 JFAF CCOc1ccc(/C=C(\C(=O)O)c2ccc(S(=O)(=O)N3CCOCC3)s2)cc1OC 12727833 NNPVKMVWMOXXKC-QINSGFPZSA-N 453.538 2.802 0 3 JFAF COC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4cccc(OC)c4)cc3C(=O)N2C)O1 95889130 DXBWUUUJCKRXRZ-DWLFOUALSA-N 468.506 2.891 0 3 JFAF O=C(CN1CCCC[C@@H](NC(=O)c2ccc(-c3ccccc3)cc2)C1=O)NCC1CCNCC1 13588643 CIPCLAWYPAQMQV-XMMPIXPASA-N 462.594 2.580 0 1 JFAF CN(C(=O)/C=C/c1ccc(S(C)(=O)=O)cc1)c1ccc(S(=O)(=O)NCCc2ccccn2)cc1 13650014 WILBFTXZMXZBIF-OVCLIPMQSA-N 499.614 2.682 0 1 JFAF CC(=O)OCC(=O)OCO/C(=C1/C(=O)N(C(N)=O)c2cc(Cl)c(F)cc21)c1cccs1 29477305 QTOKFTSOYMBQMG-WUKNDPDISA-N 468.846 2.915 0 1 JFAF O[C@@](CN1CCN(CCCCOc2ccccc2)CC1)(Cn1cncn1)c1ccc(F)cc1F 45298460 STQAMEAEDCXALK-VWLOTQADSA-N 471.552 2.921 0 1 JFAF O=C(CCc1nc(-c2ccc(O)cn2)no1)NC1=C(C(=O)O)C[C@H](c2ccc(F)nc2)CC1 49036173 SCKBCMJBTSDLKX-GFCCVEGCSA-N 453.430 2.727 0 1 JFAF CCOC(=O)N1CCC(NC(=O)CNc2nc(-c3cc(OC)c(OC)c(OC)c3)cs2)CC1 82193726 WVPOQILHKUOACL-UHFFFAOYSA-N 478.571 2.985 0 1 JFAF CC(=O)Nc1ccc(-c2csc(N[C@@H](Cc3c[nH]cn3)C(=O)NC[C@H]3CCCO3)n2)cc1 82193844 JGQMPADRSWRMTF-MOPGFXCFSA-N 454.556 2.810 0 1 JFAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CC2)Oc2cc(C3=CCCC3)ccc2S1(=O)=O 95701586 XQHDQSGGBUREBX-JLHGSKIFSA-N 462.612 2.891 0 1 JFAF CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCc3ccccc3)O[C@@H]1CO2 95888970 YTFHTDOWQQCAMT-UNWVZKJWSA-N 451.523 2.732 0 1 JFAF O=C(C[C@H]1C[C@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@H]2[C@H](CO)O1)NCc1cccnc1 95900438 MRXIFVFTBXIAKP-XOQZDTPSSA-N 451.523 2.521 0 1 JFAF O=C(NC1CCCCC1)NS(=O)(=O)N1CCC(CCNC(=O)c2ccc3ccccc3n2)CC1 169341560 WXVSLABPNCGRAF-UHFFFAOYSA-N 487.626 2.943 0 1 JFAF COc1ccc(C(=O)Nc2ccc(F)c([C@]3(C)CS(=O)(=O)C4(CCCC4)C(N)=N3)c2)nc1 217745653 YNASOOLPYPKVDC-NRFANRHFSA-N 460.531 2.795 0 1 JFAF COc1ccc(Cc2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)cc1S(=O)(=O)N1CCOCC1 586956681 FZSKWBNXYIKKCX-UHFFFAOYSA-N 491.879 2.597 0 1 JFAF COC(=O)C12CC3C[C@@H](C1)C(NC(=O)C1(N(C)S(=O)(=O)c4ccc(C)c(F)c4)CC1)[C@@H](C3)C2 653780390 PBVYPTUFKHQMJU-KUSGPHIASA-N 478.586 2.771 0 1 JFAF COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(N4CCC(CO)CC4)nc13)C(=O)N2C 1857534901 DNXJMCYWDSETKD-UHFFFAOYSA-N 482.562 2.843 0 1 JFAF CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccnn2)cc1 1857589737 LDNFXUMUXHIAOK-NRFANRHFSA-N 481.578 2.533 0 1 JFAF CN(C)CCN(C[C@H]1CCCN(C2Cc3ccccc3C2)C1)C(=O)c1cn2cccc(O)c2n1 1857773371 FJKDUYAGPPZNFB-FQEVSTJZSA-N 461.610 2.923 0 1 JFAF COC(=O)COCC(=O)NC[C@@H]1C=C(C)[C@H](CC(=O)NCc2ccc(F)cc2)C[C@@H]1C(C)C 2356572946 SZHYNSJPBZMXRP-JAXLGGSGSA-N 462.562 2.992 0 1 JFAF C=CC(C)=CC[C@H]1[C@@](O)(CSC[C@H](NC(C)=O)C(=O)O)[C@@H](O)C[C@H]2[C@@](C)(CO)CCC[C@]21C 2356805441 ZTDOCJYRRFHVBK-APBIMHCQSA-N 483.671 2.748 0 1 JFAF COc1ccc2nccc([C@@H](O)CN3CC[C@H](NCc4cnc5snnc5c4)[C@H](F)C3)c2c1 3817080 QBGDAPRNYOMPRF-CBQOVEMMSA-N 468.558 2.879 0 1 JFAF CCN1CCC[C@H]1CNC(=O)c1cc(I)cc(OC)c1OCCF 13589947 VKDAFNZKWZCFJQ-ZDUSSCGKSA-N 450.292 2.862 0 1 JFAF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CO[C@H]1CCCCO1)C(=O)CF 13606578 PAGDBBWMIKTEQX-ZJOUEHCJSA-N 452.523 2.894 0 1 JFAF COC(=O)[C@H](C)N[P@@](=O)(OC[C@@H]1C/C1=C\n1cnc2c(N)ncnc21)Oc1ccccc1 13911656 PZIVWEXKLFIBPR-WRWJFGFRSA-N 458.415 2.624 0 1 JFAF CN1CCN(c2nc3sc4c(NCCN5CCOCC5)ncnc4c3c3c2COC(C)(C)C3)CC1 35936623 NOQMQFMWJGFBMW-UHFFFAOYSA-N 497.669 2.587 0 1 JFAF CCC1=C[C@@H]2C(=O)N(N)C(SCCCN3CCN(c4ccccc4OC)CC3)=N[C@@H]2S1 40412898 UFKHABPAUDMHQL-FXAWDEMLSA-N 461.657 2.995 0 1 JFAF N#Cc1cccc(NC(=O)NC[C@H]2C[C@H]3CCN2C[C@@H]3CN2CCN(c3ccccn3)CC2)c1 43527450 XSRUKHDFSFPDFL-AOHZBQACSA-N 459.598 2.607 0 1 JFAF biogenic CCCCO[C@@H]1C[C@H](C(=O)NC[C@H](O)c2ccccc2)N(C(=O)Cc2ccccc2OC)C1 82198172 KUDKCCUVZRRWGA-ZLNRFVROSA-N 454.567 2.874 0 1 JFAF COCCc1cc([C@@H]2C=C[C@@]3(O)Cc4c(cc5oc(CO)cc(=O)c5c4O)O[C@@]3(C)C2)ccc1N 85593534 WQKHAGLEYMHYCF-FBYAJWIBSA-N 479.529 2.930 0 1 JFAF biogenic,in-vitro COCC(=O)N(C)C[C@H]1Oc2cc(-c3ccc(C)cc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C 95715466 HHUWVPUKASKKRS-YCRNBWNJSA-N 490.622 2.535 0 1 JFAF COc1cc(CN2CC3(CN(C(C)=O)C3)c3c([nH]c4cc(OC)ccc34)[C@H]2CO)cc(OC)c1 95793726 SOMXHFNZXBXNOW-HSZRJFAPSA-N 465.550 2.843 0 1 JFAF CCCNC(=O)N1CC2(CN(Cc3cccnc3)C2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO 95867670 KFUDZWZDFVVFQZ-JOCHJYFZSA-N 463.582 2.804 0 1 JFAF O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@@H]2[C@H](CO)O1)NCC1CC1 95901010 GLTVTIDBZPANQC-WAAPLTFYSA-N 480.517 2.578 0 1 JFAF CC1=C(N2C(=O)C3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C[C@H]2C2CC2)COC1=O 206825418 HBXZNCNMXSMJSF-GMAHTHKFSA-N 480.561 2.623 0 1 JFAF CC(=O)NC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O 206978711 BILGTWHYSCNCRU-XDXGNBCUSA-N 484.980 2.879 0 1 JFAF CCOC(=O)c1cc(Br)c2[nH]c(CN(C)S(=O)(=O)c3cccnc3)nc2c1 586929536 XMBUAZYJCPLNIH-UHFFFAOYSA-N 453.318 2.718 0 1 JFAF O=S(=O)(c1ccc2nc(O)cc(-c3nc4ccc(Br)nc4[nH]3)c2c1)N1CCOCC1 586957340 ZBLREIXFCZDMFR-UHFFFAOYSA-N 490.339 2.662 0 1 JFAF NS(=O)(=O)c1cccc2nc(CCc3nnc(-c4cc(F)ccc4Br)o3)[nH]c12 587157132 GXGORLMSYOYYHP-UHFFFAOYSA-N 466.292 2.947 0 1 JFAF COC(=O)C(=O)C[C@@]1(c2cn(C)nc2C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587342879 QGIRBONZSABEOI-QPPBQGQZSA-N 452.438 2.960 0 1 JFAF Cc1ccc([C@]2(C[C@H](C)CC(=O)O)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1C 963215576 BHDQBFXFTCBPSV-FINGVHGFSA-N 450.539 2.529 0 1 JFAF Cc1c(Cl)cccc1S(=O)(=O)NCC(C)(C)C(=O)NC1[C@H]2CC3C[C@H]1CC(C(N)=O)(C3)C2 1772607242 YKOJLXWTWXTCSU-PULRJNIHSA-N 482.046 2.749 0 1 JFAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2nnc(C(F)(F)F)s2)C[C@@H]1c1ccccc1F 1772640223 DVLWDEOQSXJCTJ-OAHLLOKOSA-N 492.520 2.911 0 1 JFAF COc1cc2nc(/C=C/c3ccccn3)nc(N3CCC(CCNS(N)(=O)=O)CC3)c2cc1OC 1857638210 CKAWWCVGVDBZJH-VOTSOKGWSA-N 498.609 2.612 0 1 JFAF CCc1ccc(Nc2nc(N3CC[C@H](NC(=O)c4ccc(C(=O)O)cn4)C3)nc3c2COC3)cc1 1857766767 XQEZFBYEHWPNPJ-SFHVURJKSA-N 474.521 2.915 0 1 JFAF C[C@]12CC[C@H](OS(=O)(=O)O)C[C@@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@@]2(C)[C@H]1[C@H](O)C[C@H]2c1ccc(=O)oc1 2356539098 CDKLBKBBBFVLBD-TVYOXFMDSA-N 482.595 2.896 0 1 JFAF COCCNC(=O)[C@H](C)[C@@H]1CC[C@]2(C)CC[C@H](NS(=O)(=O)c3ccc(C)cc3)[C@H](C)[C@@H]2[C@H]1O 2356843431 NLMWAGJDNAEDBY-BCQNTZKJSA-N 480.671 2.864 0 1 JFAF CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)Nc1ccccc1F)C(=O)[C@H]1CCCN21 8610469 AMSDCCNDPVSQFU-HXUWFJFHSA-N 474.558 2.810 0 1 JFAF aggregator CC[C@@H](C)[C@H](NC(=O)CNC(=O)COc1ccc2c(-c3ccc(OC)cc3)cc(=O)oc2c1)C(=O)O 15956566 LQKWEGDBQPZZOO-BZQUYTCOSA-N 496.516 2.579 0 1 JFAF biogenic CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)C[C@H](C(=O)O)c1ccccc12 26402557 VJGZRYWLOZRMPE-JTHBVZDNSA-N 493.604 2.558 0 1 JFAF COC(=O)[C@@H]1C[C@H](OC(=O)CN(C)C)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C 28524571 KPNODYIBPUNIRM-GEJGOZOKSA-N 475.538 2.542 0 1 JFAF CN(C)CCn1c(Cn2c(=O)n(Cc3ccc(C(=O)O)cc3)c(=O)c3ccccc32)nc2ccccc21 28824540 KAWIAQKYVCWAFC-UHFFFAOYSA-N 497.555 2.869 0 1 JFAF CC(=O)Nc1nc2c(ncn2C[C@@H](C)[C@H]2CCC3=Cc4c(cc(C)oc4=O)O[C@H]3C2)c(=O)[nH]1 40898819 PCFAQSSIWKMLGT-WHCBVINPSA-N 451.483 2.620 0 1 JFAF O=C(O)c1ccccc1CN1C[C@H]2O[C@H](CNS(=O)(=O)c3ccc(Cl)cc3)CC[C@H]21 95797471 RFPWDCKJZFTMLW-PWIZWCRZSA-N 450.944 2.749 0 1 JFAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3cc(C)on3)cc2OC[C@@H](C)N(C(=O)C2CC2)C[C@@H]1C 95868039 UITYQWZITGGDNO-NXHTTZLHSA-N 498.580 2.978 0 1 JFAF CCc1cc(C(=O)N[C@@H]2C[C@@H](C(=O)NC3CCCC3)N(C(=O)c3coc4ccccc34)C2)n(C)n1 103238596 PYGOANSJMZNZEL-GCJKJVERSA-N 477.565 2.801 0 1 JFAF COc1ccc2ncc(Cl)c(CCN3CC[C@H](NCc4cc5c(cn4)OCS5)[C@@H](O)C3)c2n1 230566819 MBNJLJBABAOROR-HKUYNNGSSA-N 488.013 2.896 0 1 JFAF O=C(O)c1cccc2nc(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)[nH]c12 587139621 MIULFSACHBRQKQ-UHFFFAOYSA-N 484.303 2.851 0 1 JFAF COc1cc2c3c(c1)O[C@](C)(c1ccc(S(=O)(=O)N4CCC(C(=O)O)CC4)cc1)[C@@H](C2)C3=O 587451538 ZDCDOIVVHXINPQ-YADARESESA-N 471.531 2.843 0 1 JFAF COc1cc([C@H]2C3=C(COC3=O)N(CCN(C)C)c3cc4c(cc32)OCO4)cc(OC)c1OC 653823270 VHUJODNVRWTXQP-JOCHJYFZSA-N 468.506 2.766 0 1 JFAF COC1([C@]2(C)c3cc(O)ccc3C[C@@H](C(N)=O)N2C(=O)[C@H](Cc2ccccc2)NC(C)=O)CCCC1 961784598 KWTKUOHWMYXEDG-DPZBCOQUSA-N 493.604 2.553 0 1 JFAF COc1cccc2c3c(cnc12)CCN[C@]31C=C2Oc3cccc(C(=O)O)c3N=C2C(C(=O)O)=C1N 963048058 RJTFOSMQCLZXEL-AREMUKBSSA-N 484.468 2.643 0 1 JFAF COC(=O)CCNC(=O)[C@H]1CC[C@H](NC(=O)c2cc(Br)c(Br)[nH]2)CC1 1772633363 VOHWMHHHFGKKBW-MGCOHNPYSA-N 479.169 2.508 0 1 JFAF C[C@H]1COC[C@H](C)N1c1nc(-c2c[nH]c(=N)cc2C(F)(F)F)nc(N2[C@@H](C)COC[C@@H]2C)n1 1857584543 BGQSHVTXOIMPSQ-XUXIUFHCSA-N 467.496 2.592 0 1 JFAF COCC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3ccc4c(c3)OCO4)[C@H](O)[C@@H]2[C@@H]1C 2356409728 QMWHKZMENWVURC-AEQRAEFOSA-N 474.598 2.622 0 1 JFAF CC1=CC=CC[C@H](C)NC(=O)C=CC=CC=CC[C@H](O)[C@H](O)[C@H](O)C[C@@H](O)C=CC=CC=C1 2356803133 WTBOXAKMICKQOJ-WOKGGPCBSA-N 455.595 2.958 0 1 JFAF CCC(=O)N1c2ccc(S(=O)(=O)CCC(=O)N3CCn4c3nc3ccccc34)cc2C[C@H]1C 4057030 DTJNVCGKYWWRLY-MRXNPFEDSA-N 466.563 2.935 0 3 JFAF CCc1nc2ccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)cn2c1N(CC)CCOC 61907336 OLUPAUKJCMKQOV-UHFFFAOYSA-N 453.543 2.561 0 3 JFAF O=C(O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3c(n2)NCCC3)C1=O)c1ccccc1 13436074 KUGOKSJJMZIXRT-FPOVZHCZSA-N 450.539 2.553 0 1 JFAF Cc1ncn(CC(=O)OC(C)(C)C)c1Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O 29125932 ILJRXJXKDYOQAW-UHFFFAOYSA-N 486.594 2.994 0 1 JFAF CCCCCC[C@@H](C)CCCCCCCCCOC[C@H](O)COC1[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O 38801952 PBKNPWUTVIEHAJ-ISGSKPSGSA-N 462.668 2.934 0 1 JFAF COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1OC[C@H]1CCCNC1 58541279 MIILLJDRHFIRPF-FQEVSTJZSA-N 497.688 2.665 0 1 JFAF CCCCO[C@H]1C[C@@H](C(=O)N[C@H](CO)Cc2ccccc2)N(C(=O)c2cc(OC)ccc2OC)C1 82197993 FRHRWQMHSOQGHW-SSPYTLHUSA-N 484.593 2.823 0 1 JFAF CCCN1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NS(=O)(=O)CC)ccc2OC[C@@H]1C 95688642 IIWCVUJRFUKBIA-XGHQBKJUSA-N 455.621 2.664 0 1 JFAF CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3C)ccc2OC[C@H](C)NC[C@H]1C 95689377 ZDHXOKWVDFHFNO-FGSXEWAUSA-N 475.611 2.889 0 1 JFAF CCCN1[C@@H]2Cn3c(ccc(-c4ccccc4OC)c3=O)[C@H]1[C@@H](C(=O)NCc1ccccn1)[C@@H]2CO 95881542 HGCDJUDEQZLPFK-KUSCKROYSA-N 488.588 2.609 0 1 JFAF COc1cccc(-c2ccc3n(c2=O)C[C@H]2[C@H](CO)[C@@H](C(=O)O)[C@@H]3N2Cc2ccccc2F)c1 95884523 MDNKBVDDURCBLA-ZMUKGBGYSA-N 464.493 2.911 0 1 JFAF O=C(C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@H]2[C@H](CO)O1)N1CCCCC1 95899825 FRTNEHYRALGGPK-KRAAZVCLSA-N 486.590 2.884 0 1 JFAF O=C1N(c2ccccc2)c2nc(CCN3CCOCC3)[nH]c(=O)c2[C@H]2[C@@H](N3CCCC3)CCCCN12 103201449 AYTFNXFCJGMKAS-XUZZJYLKSA-N 492.624 2.908 0 1 JFAF CN(C)Cc1ccc(C(=O)Cn2ncc(OCc3ccc(Br)cn3)cc2=O)cc1 146142565 GCJBFWPXBPSRJT-UHFFFAOYSA-N 457.328 2.924 0 1 JFAF COc1cc([C@@H]2[C@@H](C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)ccc1O 169687282 RZVJABJDRTYYII-QQTNTEGQSA-N 489.528 2.963 0 1 JFAF O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CCN(Cc2cn(-c3ccccc3)nn2)CC1 299841350 ZISWEDQFVAOQPI-UHFFFAOYSA-N 486.498 2.797 0 1 JFAF CC(C)CCOc1nc(N2C[C@@H]3[C@H](C(=O)O)[C@@H]3C2)ccc1C(=O)N[C@@H]1[C@H]2C[C@H]3C[C@@H]1C[C@@](O)(C3)C2 584904723 IXFGEDLOELTAGL-LSEDKGDVSA-N 483.609 2.943 0 1 JFAF in-vitro Cc1cc([C@H]2CN(Cc3c(C)cccc3F)C[C@@H]2N(C)C)ccc1C(=O)N1CCN(CCO)CC1 1772572285 TXWNEKUONHHMIK-VPUSJEBWSA-N 482.644 2.722 0 1 JFAF CC(=O)N[C@@H]1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)C1 1857534363 UVYADRSKNLMFSX-MRXNPFEDSA-N 477.594 2.782 0 1 JFAF Cc1cnc2c(N)c(C(=O)NC[C@@H](C)c3cc(F)c(N4C[C@@H]5CNC[C@H](C4)O5)cc3F)sc2n1 1857559580 ATERIWMKTHLLIK-BNOWGMLFSA-N 488.564 2.571 0 1 JFAF CN1C(=O)S/C(=C\c2cc(OCc3cnc(=N)[nH]c3)c(O)c(F)c2Br)C1=O 1857565541 CPGYMCGDRVZGLU-KMKOMSMNSA-N 455.265 2.741 0 1 JFAF CC[C@@H]1NC(=O)C2(CCCC2)NC(=O)[C@H](CC(C)C)NCCOc2ccccc2C=CCNC1=O 1857627732 IERVERYRYOIXPT-VXKWHMMOSA-N 484.641 2.537 0 1 JFAF N=C(NO)c1ccc(-c2ccc(N3C[C@H](CNC(=O)C(F)(F)F)OC3=O)cc2F)cc1O 1857757679 KYCJEGMOLXWMGJ-NSHDSACASA-N 456.352 2.506 0 1 JFAF CC[C@H](CC[C@@H](O)C[C@H](CCc1ccc(O)c(OC2CCNCC2)c1)OC(C)=O)CNC(=N)NC 2356585907 FVQZNHJIMDFTDR-LSWJPFSZSA-N 492.661 2.688 0 1 JFAF CO[C@H](CC(=O)O)[C@H](C)C(=O)[C@H](C)C=C(C)[C@@H]1OC(=O)[C@H](O)[C@H](O)C=C[C@@H](C)CCC[C@@H]1C 2356671330 WCKOGWVWLFJJJX-OOYKDUQNSA-N 468.587 2.910 0 1 JFAF COc1ccc([C@@H](c2nnnn2C(C)(C)C)N2CCC3(CC2)C(=O)NCN3c2ccccc2)cc1 95570529 RIZNGUWTELQEKM-QFIPXVFZSA-N 475.597 2.955 0 3 JFAF CCCCc1cn(C[C@H]2C[C@H]3CCN2C[C@@H]3C(=O)N2CCN(c3ccccc3OC)CC2)nn1 8254405 UEZQERPTGFXNFB-MZYLBHOOSA-N 466.630 2.689 0 1 JFAF biogenic CCN1CCC[C@H]1CNC(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1cccnc1 12466155 QVSKVHWIRBPLKY-PDIWNELESA-N 452.555 2.610 0 1 JFAF COc1cc(S(C)(=O)=O)ccc1C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O 33819257 QFZHYISYPSMNDW-JOCHJYFZSA-N 463.515 2.644 0 1 JFAF CC(C)[C@H](NS(=O)(=O)c1ccc2sc3cc(NS(C)(=O)=O)ccc3c2c1)C(=O)O 43024831 JUTPKTDNWMOAGF-KRWDZBQOSA-N 456.567 2.814 0 1 JFAF Cc1cn(C[C@H]2CN(c3ccc(N4CCN(C(=O)C5CCCCC5)CC4)c(F)c3)C(=O)O2)nn1 43075118 PZOULKCOFMSKFU-FQEVSTJZSA-N 470.549 2.980 0 1 JFAF CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)NC(C)C)C[C@@H](C)[C@@H](OC)CN(C)C2=O 95688306 ZZBQIECMHJMKGQ-WWMYMODYSA-N 462.591 2.959 0 1 JFAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cncnc3)cnc2O[C@H]1CN(C)Cc1ccccc1 95700940 ONUSHOGUXXBGPH-GLDPYIMESA-N 461.566 2.891 0 1 JFAF O=C(O)[C@H]1CCCC[C@H]1C(=O)N1CCc2ccccc2[C@H]1CN1C(=O)c2ccccc2S1(=O)=O 95872276 PDWDRSUYBVVZJC-SVFBPWRDSA-N 482.558 2.848 0 1 JFAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2cc(F)ccc2F)O1)NCc1ccc(F)cc1 95884881 GEZFYMMMWZCYFS-CJTFWIGWSA-N 478.511 2.920 0 1 JFAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2cc(F)cc(F)c2)O1)NCc1cccc(F)c1 95885681 VKHJBWNHSSKUKF-YCAMKHIRSA-N 478.511 2.920 0 1 JFAF CN1C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H]2O[C@@H](CC(=O)NC3CCCC3)CC[C@@H]21 95888385 RDWMYXDJDPTFHZ-SFLYRZDNSA-N 499.608 2.881 0 1 JFAF CNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)NCc4ccccc4)cc3C(=O)N2C)O1 95889317 IKFPBUFDBYUKKT-VCOUNFBDSA-N 466.538 2.525 0 1 JFAF COC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4ccc(OC)cc4)cc3C(=O)N2C)O1 95891769 FOMYOWVBUFBWIP-DWLFOUALSA-N 468.506 2.891 0 1 JFAF CO[C@@H](CN(C)C(=O)c1ccccc1F)[C@@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(C)cc1 95899034 NDGBDPWBOPYDPZ-YDHSSHFGSA-N 480.602 2.929 0 1 JFAF O=S(=O)(NCCOc1ccc2c(c1)[C@H](C1(c3ccc(Cl)cc3)CCC1)NCC2)C1CNC1 114981236 MHOHLMSYPLJUJT-HSZRJFAPSA-N 476.042 2.919 0 1 JFAF C[C@@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(C(=O)N2CC(O)C2)c1-c1ccccn1 146631566 CIUXUEVOCKPVOY-CYBMUJFWSA-N 484.495 2.670 0 1 JFAF C[Si](C)(C)CCOC(=O)[C@@H]1[C@@H](C(=O)OCCN2CCOCC2)[C@@H]2C(=O)C[C@H]1c1ccc(O)cc12 195318253 BUZQWVQHRLWSEI-UDIDDNNKSA-N 489.641 2.535 0 1 JFAF C[C@H]1COCCN1c1cc(C(C)(C)S(C)(=O)=O)nc(-c2ccc(NC(=O)NC3CC3)cc2)n1 199630023 ITJZYMQJVMDMMV-HNNXBMFYSA-N 473.599 2.932 0 1 JFAF CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)SCC3)cc1 214177879 NUBUSSPWSSAECR-VOFPXKNKSA-N 450.984 2.656 0 1 JFAF C/C=C(/C)C(=O)O[C@H]1[C@H]2[C@@H]([C@@H](O)[C@@H](C)C(=O)[C@@]34C[C@H](C)[C@H](OC(C)=O)[C@]3(C=C(C)[C@H]1O)O4)C2(C)C 255287593 ZQHURKMUIZZQJL-ISUXQLQGSA-N 490.593 2.503 0 1 JFAF C[C@@H]1[C@@H]2[C@@H](C[C@@H]3[C@H]4C[C@H](O)[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@@H]4CC[C@]23C)O[C@@]12CC[C@@H](CO)CO2 257779701 ZLPWWTIBBVLQOC-DCLZBINFSA-N 464.643 2.708 0 1 JFAF COc1nccc2nc(-c3cc(S(=O)(=O)NCCCN4CCCC4=O)ccc3Cl)[nH]c12 586943833 GVGLVHBKLGGRKH-UHFFFAOYSA-N 463.947 2.578 0 1 JFAF O=S(=O)(NCc1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1)c1ccc(F)c(F)c1F 587134655 TWROUYDTRGCRDJ-UHFFFAOYSA-N 464.429 2.518 0 1 JFAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cccc(S(=O)(=O)N(C)C)c1 587870223 YQCALKZWBWAUDL-UHFFFAOYSA-N 454.430 2.911 0 1 JFAF N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@]12C(=O)Nc1ccc(Cl)cc12 963688060 QALBVYMTTXTWSQ-YBXDKENTSA-N 491.931 2.649 0 1 JFAF O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccc2cc(Oc3ccc(C(F)(F)F)nn3)ccc2n1 1772585097 XPXBNMINPFJCSZ-GFCCVEGCSA-N 452.414 2.753 0 1 JFAF CCOc1ccc(Cc2cc([C@]34OC[C@](OC5CC5)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1 1772658121 UIWNXSSAMKJOET-LKTXNROYSA-N 462.926 2.501 0 1 JFAF O=C1CCc2c(cccc2N2CCN(C[C@H](O)CNc3ccc(Br)cc3)CC2)N1 1857568747 VIOJHKHSPUAAIY-GOSISDBHSA-N 459.388 2.929 0 1 JFAF CCOC(=O)[C@@H]1CN(CCn2c(O)nc3ccccc3c2=O)CC[C@@H]1c1ccc(N(C)C)cc1 1857757360 USBVMSPWPIHEDS-IFMALSPDSA-N 464.566 2.837 0 1 JFAF COc1cc2ncn([C@@H]3[C@H]4OC[C@@H](O4)[C@@H](NCc4cc(-c5ccccc5)no4)[C@H]3O)c2cc1OC 2356474164 GJIDUTIDNFPZMV-RXFVIIJJSA-N 478.505 2.524 0 1 JFAF C[C@@H]1[C@H](O)CC[C@@H]2C[C@H](CCCCCCC[C@](O)(CN[C@@]3(C)CCN[C@H](N)C3)CC(=O)O)CCN21 2356555001 FPGBUBYLTBVBOM-NAOYTWDNSA-N 496.737 2.563 0 1 JFAF CCOC(=O)[C@H]1[C@H]2COc3ccc(Cl)cc3[C@@H]2N2C(=O)CN(Cc3ccco3)C(=O)[C@@]12C 36389037 QCSLVUCNQOBRPZ-LOODEUFTSA-N 458.898 2.805 0 3 JFAF CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCc3ccc(F)cc3)O[C@@H]1CO2 95888869 PHPSVEROZCRUGL-UNWVZKJWSA-N 469.513 2.871 0 3 JFAF CN1C(=O)N(c2ccc(C(=N)N)cc2)CC12CCN(C(=O)C[C@H](CC(=O)O)c1ccccc1)CC2 13560413 PRJKTPNKCLQMDH-HXUWFJFHSA-N 477.565 2.852 0 1 JFAF Nc1nc2c(cnn2CCN2CCc3nc(C(F)(F)F)ccc3C2)c2nc(-c3ccco3)nn12 34377231 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