smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=C(O)c1ccccc1Sc1cc(NS(=O)(=O)c2cccs2)c2ccccc2c1O 84652975 LQCTYMKEWLAZQD-UHFFFAOYSA-N 457.554 5.257 10 1 JKCF Cc1[nH]n(-c2cccc(C(F)(F)F)c2)c(=O)c1/N=N/c1c(O)cc(S(=O)(=O)O)c2ccccc12 169330031 FFAVEPICBVBNIY-OCEACIFDSA-N 492.435 5.014 10 1 JKCF Cc1ccc(S(=O)(=O)N(CC(=O)N=Nc2c(O)[nH]c3ccccc23)c2ccc(C)c(C)c2)cc1 253960883 BOQCMDSRHIJJKZ-UHFFFAOYSA-N 476.558 5.305 10 1 JKCF Cc1ccc2c3c(cc(-c4ccc5c(c4)[C@@H]4C=CC[C@H]4[C@@H](C(=O)O)N5)nc13)-c1ccccc1C2=O 587095986 DVSCOPSAHRZVOP-YPQLRWHESA-N 458.517 5.960 10 1 JKCF Cc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)n1-c1ccc(O[C@H](C)C(=O)O)cc1 587576139 HVWVUNORKPJXSB-IYXKQEINSA-N 499.519 5.355 10 1 JKCF COc1ccc(C[C@]2(c3ccc(OC)cc3O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587811137 VKPLRDXLSDTYTC-ODCWNRFASA-N 486.381 5.332 10 1 JKCF FC(F)(F)c1ccc(Br)c(/N=N\Nc2cc(C(F)(F)F)ccc2Br)c1 27981723 GFPRRVNZCIOPAJ-UHFFFAOYSA-N 491.027 7.360 10 1 JKCF Oc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1CN1CCN(c2nc3ccccc3[nH]2)CC1 45298400 IVVPIKWHPIKBDE-UHFFFAOYSA-N 484.991 5.536 10 1 JKCF Oc1c(CNCCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)ccc2cccnc12 53243881 YZEBCQMSYNIRDF-UHFFFAOYSA-N 496.699 7.300 10 1 JKCF COc1cc2c(cc1OC)[C@H](COc1ccc(N(C)C)cc1)N(C(=O)c1cccc(Cl)c1)CC2 96271944 MGLGWXAYVTVJOC-DEOSSOPVSA-N 480.992 5.242 10 1 JKCF O=C1c2ccccc2C(=O)C12O[C@H](c1ccccc1)c1c2c(O)n(-c2ccc(Cl)c(Cl)c2)c1O 169717940 XWFFZCFXZJOHJE-OAQYLSRUSA-N 492.314 5.589 10 1 JKCF Cc1cc(C(=O)O)ccc1-n1c(C)cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1C 587752850 SZUALWALLRAEPC-JCQPUDPBSA-N 471.370 5.626 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc(COc4cccc(C(F)(F)F)c4)n3)c2C)c1 587924414 XKBUFVSTKWHTLY-UHFFFAOYSA-N 474.573 7.537 10 1 JKCF Oc1c(CNCCCCCCCNc2c3c(nc4ccccc24)CCCC3)ccc2cccnc12 53230007 UNCVWUOMIWFTQP-UHFFFAOYSA-N 468.645 6.520 10 1 JKCF O=C(Cn1c2c(c3ccccc31)CCCC2)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587660470 FGZVXEGWYQCFBI-UHFFFAOYSA-N 451.501 5.377 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](/C=C\c2ccc(O)cc2)(c2ccc(O)cc2O)N1 587820841 FUMWXYKAYUTDQU-MQDNFFDJSA-N 470.338 5.196 10 1 JKCF CCCCc1cc(=O)oc2c(C)c(O)c([C@]3(C)N[C@@H](C)Cc4cc(Br)c(F)cc43)cc12 587837294 FMRJGQIKNKQQKR-ZJWNCGCPSA-N 488.397 5.849 10 1 JKCF COc1ccc(Br)cc1-c1nc(-c2cc(C)n(-c3ccccc3F)c2C)cs1 587922787 VXQWDVKKMAXLDL-UHFFFAOYSA-N 457.368 6.795 10 1 JKCF Oc1cc(O)cc(C=Cc2ccc3c(c2)O[C@@H](c2ccc(O)c(O)c2)[C@@H](c2cc(O)cc(O)c2)O3)c1 2356626925 PKWWKWRCCYGTHQ-WUFINQPMSA-N 486.476 5.344 10 1 JKCF Nc1c(S(=O)(=O)O)cc(Nc2cccc3cc4ccccc4cc23)c2c1C(=O)c1ccccc1C2=O 45356830 QPXFQEVLMRKUIP-UHFFFAOYSA-N 494.528 5.341 10 1 JKCF CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CC[C@@]12O[C@@]1(C)C(=O)c1ccccc1C2=O 253635237 SIMSLAZXHHEKKY-UGFDTLRRSA-N 468.722 8.449 10 1 JKCF CC(/C=C(\NC(=O)c1ccccc1)C(=O)N=Nc1c(O)[nH]c2ccc(C)cc12)=C\c1ccccc1 253947822 WTNLEHQIGQPAKG-DCXCHONBSA-N 464.525 6.210 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccc(Cl)cc1Oc1cc(O)cc(O)c12 587703405 YGYXWXSCDOXGAD-STFLBKPXSA-N 476.729 5.585 10 1 JKCF CC(=O)c1cccc(-n2c(C)cc([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c2C)c1 587753683 WIGDGJWSZVCUIU-YEBMWUKDSA-N 455.371 5.822 10 1 JKCF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@H]1c1ccc(N2CCCC2)cc1C(F)(F)F 963148867 PJUABDWVOBPTKC-QZTJIDSGSA-N 497.539 5.098 10 1 JKCF CC[C@]1(c2cccc(Cl)c2O)c2cc(O)ccc2CCN1c1nc(Cl)nc2c1ncn2C(C)C 963929043 SAIOFEYZQXMYIN-VWLOTQADSA-N 498.414 5.842 10 1 JKCF CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)cc(-c2cccc3ccccc23)c1O 28007382 GKSNOFPZJLXAKY-UHFFFAOYSA-N 482.027 7.999 10 1 JKCF N[C@H]1N=C(c2ccc(Cl)cc2)C=C(c2ccc(Nc3c4ccccc4nc4ccccc34)cc2)O1 84740450 NWSYABLHDKNWBF-LJAQVGFWSA-N 476.967 6.888 10 1 JKCF CCOc1ccc(-n2c(C)cc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2C)cc1 587576324 IXFOQVWYSYKLRJ-LBNVMWSVSA-N 455.510 5.901 10 1 JKCF COc1ccc([N+](=O)[O-])cc1-n1c(C)cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1C 587745258 HCYSAGPIDFZSNR-SPSFWMDKSA-N 488.357 5.536 10 1 JKCF Cc1cnc(SC[C@@]2(c3cccs3)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N32)s1 962633193 HIAXMIAKOIFCME-ZEQRLZLVSA-N 481.668 5.196 10 1 JKCF C[C@]1(c2ccc(F)cc2F)C[C@H](COc2ccc(N3CCN(c4ccc(N)cc4)CC3)cc2)CO1 1857558210 GOBDFFFDFDROHA-PIIWDFAUSA-N 479.571 5.204 10 1 JKCF COC(=O)c1cc(Br)c2[nH]c([C@@H]3Nc4c(C)cc([N+](=O)[O-])cc4[C@@H]4C=CC[C@H]43)nc2c1 587271467 CGBFZQDKNBLXRX-PJIJBLCYSA-N 483.322 5.155 10 1 JKCF CCOc1cccc([C@H]2C=C(c3ccc4c(c3)OCO4)N[C@@H](c3cccc(Br)c3)N2)c1O 2936545 XJOFHPOQVDDVOG-CJFMBICVSA-N 495.373 5.256 10 1 JKCF COc1ccc2nc3cc(Cl)ccc3c(NCCCNCc3cc(OC)c(OC)c(OC)c3)c2c1 6004461 DOXKWTFYXUYXBD-UHFFFAOYSA-N 496.007 5.668 10 1 JKCF CCCc1cc2c(cc1C)[C@]1(NN=C(c3ccc(OC)cc3)S1)C(=O)N2Cc1ccccc1 28824777 ZAMIHOYHZXTQJV-HHHXNRCGSA-N 457.599 5.354 10 1 JKCF COc1ccc2c(c1)CC[C@H]1CN(CC[C@H]3CC[C@H](NC(=O)c4cc5ccccc5cn4)CC3)CCN21 101035271 RWECYRDRMKGRTC-FDJWOJMMSA-N 498.671 5.059 10 1 JKCF Cc1c([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc2n1Cc1ccc(Cl)cc1 587502404 RATQWTVOOUAJOP-HHHXNRCGSA-N 455.985 7.237 10 1 JKCF CN(C)c1ccc(C2(c3ccc(N(C)C)cc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587572857 RLMSZKMRFYZKTR-MHZLTWQESA-N 480.564 5.430 10 1 JKCF Cc1ccc(O)c([C@]2(CC(=O)c3cccc(F)c3)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587730748 KDOFRXZAYXTEIE-SGANQWHYSA-N 486.356 5.792 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2cnn(-c3ccccc3)c2)(c2cc(F)ccc2O)N1 587730842 LAXSZQIABNKZPW-MQNRADLISA-N 496.355 5.445 10 1 JKCF CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@H](c1ccc(C)n1-c1ccccn1)N2C(=O)OC(C)(C)C 962715854 XYJHWDKLTFNGTI-UFHPHHKVSA-N 491.563 5.060 10 1 JKCF COc1ccc(N2CCN(CCCC(=O)N[C@H]3c4ccccc4SC[C@@H]4CCCC[C@H]43)CC2)cc1 13820078 XGYXEAZCSJNBCI-OMRWSRCMSA-N 493.717 5.367 10 1 JKCF O=C(/C=C/c1ccc(O)c(O)c1)Nc1cccc2c(S(=O)(=O)Nc3ccc(Cl)cc3)cccc12 34074714 BOHHXEWELPRREU-RIYZIHGNSA-N 494.956 5.357 10 1 JKCF C/C(=C\[C@H](O)[C@]12O[C@@]1(C)C(=O)c1ccccc1C2=O)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C 40662238 ZOTFPQWWPINASM-OAJQJICGSA-N 482.705 7.340 10 1 JKCF NCc1ccccc1-c1ccc(C(=O)N2N=C(c3cncc(F)c3)C[C@H]2c2ccccc2O)s1 71341143 PZBLFAYHKXNIBR-QFIPXVFZSA-N 472.545 5.105 10 1 JKCF O=C(O)c1cc(-c2ccc(/C=C3\OC(=S)N(CCc4ccccc4)C3=O)o2)ccc1Cl 73137876 ZCLIROHEOAACOT-MOSHPQCFSA-N 453.903 5.026 10 1 JKCF CCOc1ccc(/C=C2\C(=O)N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)N=C2C)cc1OC 95555514 VLYFHMBDVQNWDF-IDUWFGFVSA-N 472.385 5.938 10 1 JKCF Cc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)c3cnco3)cc2)cn1 113625486 WDCIZLFTWGUHNZ-UHFFFAOYSA-N 495.988 5.389 10 1 JKCF Cc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1cccc(C(F)(F)F)c1 587715723 RZITWQXTWSRUKP-VERVWZFWSA-N 481.331 6.638 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)c2ccccc2)(c2ccccc2O)N1 587834062 QLRZZTXZXPIONU-IZHWHUGBSA-N 454.339 5.345 10 1 JKCF O=S(=O)(Nc1ccc(-c2ccccc2)cc1)c1ccc(NCc2cccc(Cl)c2O)cc1 103266582 DWWRIROXKHMJOG-UHFFFAOYSA-N 464.974 6.126 10 1 JKCF COc1ccc(N2C[C@H]3CC[C@H]2C[C@]32Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587341862 XZCXIGKJBOLGND-VJUUEZMKSA-N 459.517 5.327 10 1 JKCF Cc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n1-c1ccc(O[C@H](C)C(=O)O)cc1 587510492 AQBGEXFWYINWCE-DWXRJYCRSA-N 459.542 5.531 10 1 JKCF Cc1cc(O)c([C@]2(c3ccccc3)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1Cl 587693708 NXLQJAIXSQUXSO-QKFKETGDSA-N 460.774 6.082 10 1 JKCF Cc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1cccc2ccccc12 587750335 HSEQRTMBUDLGNA-PVPMGCCUSA-N 463.394 6.773 10 1 JKCF COC(=O)c1ccccc1-n1c(C)cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C 587752057 PVIHHESGSCPWDP-ZAMGYDSWSA-N 471.370 5.406 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(OCc3ccccc3)cc2O)N1 587799164 ANZXMASNUORGLM-IZHWHUGBSA-N 456.355 5.671 10 1 JKCF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@@]1(C)c1cc(OC(F)(F)F)ccc1O 961778754 RMXWIWALELLZNV-DEOSSOPVSA-N 478.511 5.706 10 1 JKCF Cc1ccnc2c1CCN[C@@]21CC(C)(C)Cc2c1cc(C)n2-c1ccc(F)c(C(F)(F)F)c1 963076910 UELUIFBWDMZGLJ-RUZDIDTESA-N 457.515 6.009 10 1 JKCF COc1ccc(NC(=S)N2N=C(c3cc(OC)ccc3O)C[C@H]2c2cccc3ccccc23)cc1 1772601031 CIOZDVQPNZOPIN-SANMLTNESA-N 483.593 6.111 10 1 JKCF CN(C)Cc1ccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)n(C)c3nccc(Cl)c23)cc1 1772653965 MFBXIXRWJZIPEK-UHFFFAOYSA-N 474.052 5.374 10 1 JKCF c1ccc2c(NCCCCCNc3c4ccccc4nc4ccccc34)c3ccccc3nc2c1 5437431 ZDZDJUSBDOZJNB-UHFFFAOYSA-N 456.593 7.784 10 1 JKCF COc1ccccc1NC(=S)N1N=C(c2ccc(O)c(C)c2)C[C@H]1c1ccc(N(C)C)cc1 28653342 DXDKBRIBFRBWFH-QHCPKHFHSA-N 460.603 5.323 10 1 JKCF COc1ccc([C@@H](NC(=O)COc2ccc(Cl)c(C)c2)c2cc(Cl)c3cccnc3c2O)cc1 40935492 RNNIXVAWQNHZMR-XMMPIXPASA-N 497.378 5.849 10 1 JKCF CCc1ccc2c(c1)C(=O)[C@@]1(CC(=O)c3ccc4c(c3O1)CCCC4)[C@@H](c1ccc(O)c(O)c1)O2 587535395 JTMAKCUJKNIVAA-WDYNHAJCSA-N 470.521 5.260 10 1 JKCF Cc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)n1-c1ccc(F)c(F)c1F 587558814 USCJWWNOGHBFCB-QFQXNSOFSA-N 465.427 5.920 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(Cl)cc2)(c2cc(F)ccc2O)N1 587729617 HUDTUQIIZLJMLR-VERVWZFWSA-N 464.737 5.912 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)c2ccccc2)(c2ccccc2O)N1 587834065 QLRZZTXZXPIONU-OWJWWREXSA-N 454.339 5.345 10 1 JKCF Cn1cc(-c2cccc(Br)c2-n2c(-c3ccc(F)cc3)cc3c2CC(C)(C)CC3=O)cn1 587936771 XOJJXTBVUTXPJE-UHFFFAOYSA-N 492.392 6.602 10 1 JKCF COc1ccc(-c2cc3c(n2-c2cc(F)c(Br)cc2F)CC(C)(C)CC3=O)cc1 587944036 XCHDUNYWQBOCEC-UHFFFAOYSA-N 460.318 6.349 10 1 JKCF COc1cc2c(cc1OC)[C@]1(CCCc3c1cc(-c1ccccc1)n3-c1ccc(F)cc1)N(C)[C@H](C)C2 962639610 QJENZWRYXJRPRB-KTBRYMIGSA-N 496.626 6.757 10 1 JKCF CCC[C@@]12C[C@@H](O[C@@H](C)[C@H]1O)c1cc(Cl)c3c(c1N2)C(=O)c1ccc2cc(C)ccc2c1C3=O 2356555016 FZQRJKWDBLIHPW-OCCSXQLVSA-N 475.972 5.752 10 1 JKCF CC(C)=CCC/C(C)=C/Cc1c([C@@H]2CC(=O)c3c(cc(O)c(CC=C(C)C)c3O)O2)ccc(O)c1O 14615810 SZHDIKOQLFZADP-XBPZWBIKSA-N 492.612 6.959 10 1 JKCF biogenic,in-vitro Cc1c(N)cc(-n2c(C)ccc2-c2cc(Br)ccc2OCc2ccccc2)cc1C(=O)O 28707711 MBSGOVKXHJOQBM-UHFFFAOYSA-N 491.385 6.383 10 1 JKCF CN(C)c1cccc(OCC(=O)N[C@@H](c2cccc(F)c2)c2cc(Cl)c3cccnc3c2O)c1 40919227 ILVQPUIRTIFTRS-DEOSSOPVSA-N 479.939 5.084 10 1 JKCF Cc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1ccc(OC(F)F)cc1 587719410 QRVRFGQDHGBWQN-YTEVENLXSA-N 479.340 6.221 10 1 JKCF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1cc(C)n(-c2ccccc2)c1C 587860456 UKOMEMCAOQFXGR-UHFFFAOYSA-N 454.357 6.352 10 1 JKCF Cc1cc2c(n1-c1cc(F)cc(F)c1)CC(C)(C)C[C@@]21N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962731014 PYVZIPMPTZMDLP-GJZUVCINSA-N 488.500 5.926 10 1 JKCF CN(C)c1ccc([C@@]2(c3ccccc3)N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc1 963177444 JXHWOQJFOFIAGC-GBXCKJPGSA-N 474.910 5.316 10 1 JKCF COc1ccc(N2CCN(C[C@@H](OC(=O)c3cccc(C(F)(F)F)c3)c3ccccc3)CC2)cc1 1857755133 JHXJCCQELWEFDS-RUZDIDTESA-N 484.518 5.434 10 1 JKCF Oc1cc(O)cc(C=Cc2ccc3c(c2)[C@H](c2cc(O)cc(O)c2)[C@H](c2ccc(O)c(O)c2)O3)c1 2356520709 WYHLSUWJOGFVAX-NSOVKSMOSA-N 470.477 5.356 10 1 JKCF COc1cc(C=Cc2ccccc2)c2c(c1)O[C@@H](c1cc(O)c(O)c(OC)c1)[C@@H]2c1ccccc1O 2356725892 BSHPAMABILZPEW-DGPALRBDSA-N 482.532 6.257 10 1 JKCF O=C(CC1C(=O)N(c2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C1=O)c1ccc(F)cc1 28476341 MXBSXMTYLIFNSZ-UHFFFAOYSA-N 457.288 5.317 10 1 JKCF Oc1ccc(Br)cc1[C@H]1C=C(c2ccc3c(c2)OCO3)N[C@@H](c2ccc(Cl)cc2)N1 102833189 PVDZFCAGVSMZOV-AUSIDOKSSA-N 485.765 5.511 10 1 JKCF CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CC[C@@]12O[C@@]1(C)C(=O)c1ccccc1C2=O 169310568 SIMSLAZXHHEKKY-TVRKBFDBSA-N 468.722 8.449 10 1 JKCF Cc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)n1-c1cc(Cl)ccc1Cl 587540700 BLMAFRGYDPWKAV-OZXSUGGESA-N 480.347 6.809 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(Br)c(Cl)c(Cl)c2O)N1 587674677 YYNGGPNTBTVJBN-BAHMLBHCSA-N 483.990 5.987 10 1 JKCF Cc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1cc(Cl)cc(Cl)c1 587694746 AACVBKCEZOHPGG-KPWVOAKYSA-N 482.224 6.926 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc(-c4ccc(C(F)(F)F)c(F)c4)n3)c2C)c1 587924167 JMRNBBHKPDZJKD-UHFFFAOYSA-N 462.537 7.764 10 1 JKCF CC(C)=CCC/C(C)=C/CC/C(C)=C/COc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1O 653756005 XLUZUHKYTNQIGF-PMPJFHHKSA-N 474.597 7.669 10 1 JKCF COc1ccc([C@@H]2Sc3cc(Cl)ccc3-n3c(CN(C)C)ccc3[C@@H]2OC(C)=O)cc1 13760869 OSISQQVSAMPYEA-ZEQRLZLVSA-N 456.995 5.652 10 1 JKCF CCCCCc1cc(CC[C@H]2C[C@@H](O)[C@@H]3C=Cc4c(cc(O)c(O)c4OC)[C@H]3O2)ccc1O 85596416 RLIJJISTFZHRBJ-KMUUZFRCSA-N 454.563 5.011 10 1 JKCF biogenic,in-vitro CCN(CC)CCC[C@@H](C)Nc1c2ccc(I)cc2nc2ccc(OC)cc12 95581895 NMCYSPSPYOBVHL-MRXNPFEDSA-N 491.417 5.924 10 1 JKCF Cc1cc(Cl)cnc1N[C@H](c1cc(C(F)(F)F)ccc1Cl)c1ccc2cccnc2c1O 203771360 RCGJZGRXRZVCHV-FQEVSTJZSA-N 478.301 7.171 10 1 JKCF CC(C)=CCc1c(O)c(O)c2oc3c4c(cc(O)c3c(=O)c2c1CCC(C)(C)O)OC(C)(C)C=C4 238757905 BHXSXWAJZJTIAQ-UHFFFAOYSA-N 480.557 5.459 10 1 JKCF Cc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1cc(Cl)cc(Cl)c1 587694752 AACVBKCEZOHPGG-XFNZEKPQSA-N 482.224 6.926 10 1 JKCF COc1ccccc1C[C@]1(c2ccc(O)cc2O)N[C@H](C)Cc2cc(Br)c(F)cc21 587808995 PHWZCOGKKMZSKO-JBEBIEQOSA-N 472.354 5.029 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc(-c4ccc(Oc5ccccc5)cc4)n3)c2C)c1 587924073 CECTVYDBLJVWFG-UHFFFAOYSA-N 468.647 8.399 10 1 JKCF CCOC(=O)[C@]1(C(C)=O)[C@@H](c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2cccc(O)c2)cc1 40899510 COXZFDKDTFUVFN-PWQPNNMMSA-N 472.545 5.326 10 1 JKCF O=C(O)COc1ccc(N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1 95572560 DKVGJRLHFIQFEM-UHFFFAOYSA-N 493.431 5.217 10 1 JKCF CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)CN2CCc4c([nH]c5ccccc45)[C@@H]2N3C)cc1 169341063 RJRXXGIZPLYCKG-MUUNZHRXSA-N 466.585 6.409 10 1 JKCF COc1ccccc1NC(=O)Cc1nc(-c2cc(C)n(-c3cccc(SC)c3)c2C)cs1 587924176 JZHHSPKFWFXPFW-UHFFFAOYSA-N 463.628 6.129 10 1 JKCF COc1cc2c(cc1OC)[C@](CC(=O)c1cccc(C)c1)(c1cc(Cl)ccc1O)N(C)[C@H](C)C2 962630628 NPQHEDRJIRQALN-KWMCUTETSA-N 480.004 5.764 10 1 JKCF Oc1cc(O)cc([C@H]2c3c(O)cc(C=Cc4ccc(O)c(O)c4)cc3O[C@@H]2c2ccc(O)c(O)c2)c1 2356391482 XJBJJBZEDZWJKP-XTEPFMGCSA-N 486.476 5.062 10 1 JKCF CC(C)=CCCC(C)=CCC(C[C@@]1(O)C(=O)c2cc(O)cc(O)c2C(=O)[C@@]1(C)Cl)=C(C)C 2356716682 UUMRLFAHEFYGJM-CLJLJLNGSA-N 460.998 6.015 10 1 JKCF Cc1oc(-c2ccccc2NC(=O)c2ccsc2)nc1CN(C)Cc1ccc2c(c1)CCCN2C 12077949 MGHZJWOMCXUJAE-UHFFFAOYSA-N 486.641 5.978 10 1 JKCF COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)[C@H]4CC(=O)c5c(cc(O)c(O)c5C=O)[C@]4(C)CC[C@@]3(C)[C@@H]2C1 13916079 CRDQMRNVBQGOTH-ISDJXUMGSA-N 496.644 5.957 10 1 JKCF CC(C)CCC[C@H](C)CCC[C@@H](C)CCC[C@@H](C)CC[C@@]12O[C@@]1(C)C(=O)c1ccccc1C2=O 169310570 SIMSLAZXHHEKKY-KYXQQXELSA-N 468.722 8.449 10 1 JKCF CCCCCc1sc(NC(=O)C23CC4CC(CC(C4)C2)C3)c(C(=O)OC)c1-c1ccccc1 1857589719 HZFYQXWQINHBPS-UHFFFAOYSA-N 465.659 7.089 10 1 JKCF CC(C)=CCCC(C)=CCc1c([C@H]2CC(=O)c3c(cc4c(c3O)C=CC(C)(C)O4)O2)ccc(O)c1O 2356398207 NWOAUZRIIYJJIS-XMMPIXPASA-N 490.596 6.929 10 1 JKCF CN1OC[C@@H]2CN(C(=O)c3cccc4ccccc34)[C@H](c3ccc(N4CCCCC4)cc3)C[C@@H]21 199389525 FNKRBRLEIGLNMH-RNCAPKPVSA-N 455.602 5.279 10 3 JKCF COC(=O)c1cccc(-c2ccc(NCc3cncn3Cc3ccc(N)cc3)cc2-c2ccccc2)c1 13471854 DSJFCKLBBJUVIN-UHFFFAOYSA-N 488.591 6.246 10 1 JKCF Cc1ccc(C(C)(C)C)c(S[C@@H]2C(=O)C[C@@](CCc3ccc(N)cc3)(c3ccccc3)OC2=O)c1 13766262 KNBFHZSPLKBZSN-OFSOJUDTSA-N 487.665 6.380 10 1 JKCF Oc1c(Cl)cc(Cl)cc1C/N=N\c1nc(Nc2ccccc2)nc(Nc2ccccc2)n1 169723725 RKKIQLOXFHWBEB-GDWJVWIDSA-N 466.332 6.655 10 1 JKCF CNc1ccc(NC)c2c1C(=O)c1ccccc1[C@@]21c2cccc(F)c2CCN1[C@H]1CCSC1 962699006 DPYBQJVKWBNCCE-HPGBDJQBSA-N 473.617 5.109 10 1 JKCF CCC(C)(C)c1ccc(O)c([C@]2(C)N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c1 963171808 BZXFNEREMGBUEW-ZHRRBRCNSA-N 455.904 5.614 10 1 JKCF CCc1nc2c(C)cc(C)nc2n1Cc1ccc(N(CC)[C@@H](C(=O)O)c2ccccc2)c(C)c1 13732507 QDBQENPGIAWQQM-AREMUKBSSA-N 456.590 5.619 10 1 JKCF COc1cc(C[C@@H]2c3cc(O)c(O)cc3CCN2Cc2cccc(Cl)c2)cc(OC)c1OC 89455176 YJXWVBJPSCUBJT-OAQYLSRUSA-N 469.965 5.119 10 1 JKCF Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nc3ccc(Oc4ccc(N)cc4)cc3[nH]2)cc1 586948116 DUQQEADDWJGEJA-UHFFFAOYSA-N 470.554 5.714 10 1 JKCF Cc1cnc(SC[C@@]2(c3ccc(Cl)cc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)s1 587610882 HLALYRQDXIURKH-OFVILXPXSA-N 496.009 6.460 10 1 JKCF Cc1ccc(C)c(-n2c(C)cc([C@H]3NCC4(CCOCC4)c4cccc(C(F)(F)F)c43)c2C)c1 962957600 NMUSYEXIDHFXEZ-AREMUKBSSA-N 468.563 6.471 10 1 JKCF Oc1ccc2ccccc2c1[C@H](Nc1nc2ccccc2s1)c1ccc(Cl)cc1Cl 169351619 GVEDWUQFUCZQQM-HSZRJFAPSA-N 451.378 7.663 10 1 JKCF Cc1ccc(Cn2c(C)c([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c3ccccc32)cc1 587576450 JBGGHKWBUSPMMW-GRKNLSHJSA-N 475.544 6.715 10 1 JKCF CN(C)c1ccc(C=C2C(=O)N(c3ccc(Cl)cc3)N(c3ccc(Cl)cc3)C2=O)cc1 653777931 UPQMFSKYVOIUBW-UHFFFAOYSA-N 452.341 5.438 10 1 JKCF COc1cc2c(cc1OC)[C@](CC(=O)c1cccc(C)c1)(c1cc(Cl)ccc1O)N(C)[C@@H](C)C2 962630633 NPQHEDRJIRQALN-XDBZFTIUSA-N 480.004 5.764 10 1 JKCF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@H](c2cc(Br)cc(Cl)c2O)N1 963186972 LQIKLQKLWDFYJM-SMDDNHRTSA-N 485.083 5.169 10 1 JKCF COc1ccc(Cl)c2c1CCN[C@@]2(c1cnn(-c2ccccc2)c1)c1ccc2ccccc2c1O 963269862 LRGNEKPZHDACFJ-LJAQVGFWSA-N 481.983 5.831 10 1 JKCF CN(C)c1ccc([C@]2(c3ccsc3)CC(O)=C(Sc3ccccc3Cl)C(=O)N2)cc1 1857554455 QMTMFNNEUYYWBJ-QHCPKHFHSA-N 457.020 5.793 10 1 JKCF COc1cccc(CNc2ccc(S(=O)(=O)Nc3cccc(-c4ccccc4)c3)cc2)c1O 103266528 LHCRUHINUUSVOM-UHFFFAOYSA-N 460.555 5.481 10 1 JKCF CN(C)c1ccc(N=Nc2ccc(-c3nc4c(C(F)(F)F)c(Br)ccc4[nH]3)cc2)cc1 587195737 LOCUJMSEFDVREK-UHFFFAOYSA-N 488.311 7.493 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(-c3ccc(C(F)(F)F)cc3)ccc2O)N1 587709748 ARVRZRQVLXQNBY-AMXDTQDGSA-N 480.299 6.603 10 1 JKCF COC(=O)c1cccc(-c2cccc([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c2O)c1 587806617 KFNYDFCITZLJJH-DMZKTXOQSA-N 470.338 5.371 10 1 JKCF CC(C)=CC[C@@H]1C(=O)C(=O)c2ccccc2[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587822360 KAVASHSDLLJXPN-CLNHLTTHSA-N 456.355 5.104 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc(C4CCN(C(=O)OC(C)(C)C)CC4)n3)c2C)c1 587924560 CPYBHQFBMYCNOL-UHFFFAOYSA-N 483.703 7.054 10 1 JKCF CCOc1ccc(-n2c(C)cc([C@H]3N[C@H](CC)Cc4c3[nH]c3ccccc43)c2C)cc1OCC 962943412 GWCVDSQRIZGYOQ-PIIWDFAUSA-N 457.618 6.387 10 1 JKCF COc1ccc(OC)c2c1C[C@@H](C)N[C@@]2(Cc1ccc(F)cc1)c1ccc(Br)cc1O 963635616 NEUBJEWLHVDRCH-BZQUYTCOSA-N 486.381 5.332 10 1 JKCF O=C(Oc1ccc(/C=C/c2cccc(OC(=O)c3ccc(O)c(O)c3)c2)cc1)c1ccc(O)c(O)c1 1857558538 CZUWMNWZABEOQV-SNAWJCMRSA-N 484.460 5.118 10 1 JKCF Oc1cc(O)cc(C=Cc2ccc3c(c2)[C@H](c2cc(O)cc(O)c2)[C@@H](c2ccc(O)c(O)c2)O3)c1 2356520711 WYHLSUWJOGFVAX-WUFINQPMSA-N 470.477 5.356 10 1 JKCF CNc1cc(NC(=O)OC)ccc1Nc1c2ccccc2nc2cc(Br)ccc12 29332970 KESZVTSFRHLPLI-UHFFFAOYSA-N 451.324 6.114 10 1 JKCF C[C@H]1CCCc2sc(-n3cccc3)c(-c3nc4c5c(ccc4[nH]3)C(=O)c3ccccc3C5=O)c21 587030939 MQPREGDPJHNPRU-HNNXBMFYSA-N 463.562 6.297 10 1 JKCF CCC[C@@H](NC(=O)c1cc2ccccc2s1)c1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O 587035041 NAGHVUNIDYXEFK-HXUWFJFHSA-N 479.561 5.824 10 1 JKCF O=C1c2ccccc2C(=O)c2c1ccc1nc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)[nH]c21 587094634 FZNORVYNORJSEM-UHFFFAOYSA-N 460.333 6.043 10 1 JKCF Nc1ccc(Oc2ccc3nc(CCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)[nH]c3c2)cc1 587111073 NWRHBJHRAWVTHT-UHFFFAOYSA-N 465.397 6.760 10 1 JKCF CC(C)Oc1cc2[nH]c(-c3ccc(N=Nc4ccc(N(C)C)cc4)cc3)nc2cc1Br 587195793 NHWGXQDZOWMEHK-UHFFFAOYSA-N 478.394 7.261 10 1 JKCF COC(=O)c1ccc(F)c(-c2cccc([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c2O)c1 587722257 XSSHBFSBKWUREK-AMXDTQDGSA-N 488.328 5.510 10 1 JKCF CC[C@H]1Cc2c([nH]c3ccccc23)[C@@]2(C=C(c3ccc(O)c(O)c3)Oc3c2ccc2ccccc32)N1 962947707 OHCCCBJABJDKOK-GEFUHLBYSA-N 474.560 6.334 10 1 JKCF CCN(CCO[C@H](C)OCC(C)C)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 33506311 FIZMOUUDNDBXRY-LRDZBDLTSA-N 459.503 5.780 10 1 JKCF Nc1ccc(Oc2ccc3nc(-c4ccc(Oc5ccc(F)cc5Br)nc4)[nH]c3c2)cc1 587161228 NFESAMISPZJRHY-UHFFFAOYSA-N 491.320 6.693 10 1 JKCF O=C1c2ccccc2C(=O)c2c1ccc1nc(Cc3csc4nc(-c5ccc(F)cc5)cn34)[nH]c21 587165750 BWDFPYRZEVFFFG-UHFFFAOYSA-N 478.508 5.444 10 1 JKCF Cc1cc2c(cc1-n1c(C)cc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c1C)OCCO2 587579222 TWLDMMDYLLFBFD-GGXMVOPNSA-N 483.520 5.582 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(Cl)c(I)c2O)N1 587738838 RAVJDFAIMRQFPP-NZFNHWASSA-N 496.545 5.175 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@@H]3C(C)(C)CCC[C@]3(C)c3cc(O)c(O)cc32)N1 587833210 MLPRUWGOEXFKBX-KZZFZISOSA-N 488.441 6.265 10 1 JKCF COc1cc2c(cc1OC)[C@@](CC(=O)c1cccc(C)c1)(c1cc(Cl)ccc1O)N(C)[C@@H](C)C2 962630618 NPQHEDRJIRQALN-JMQGSBJISA-N 480.004 5.764 10 1 JKCF CCOC(=O)Cc1c(-c2ccc(C)cc2)c2c(n1-c1ccc(C)cc1)C(=O)c1ccccc1C2=O 1857633742 OLFBMQULYSBKLO-UHFFFAOYSA-N 463.533 5.642 10 1 JKCF CC1(C)C(=O)CC[C@]2(C)[C@@H]3CC[C@H]4C[C@@]3(C=C4COC(=O)C=Cc3ccc(O)c(O)c3)CC[C@@H]12 2356600048 XIQQBVLJVNOJJU-IZSOMBRPSA-N 464.602 5.802 10 1 JKCF COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)[C@H]4CC(=O)c5c(cc(O)c(O)c5C=O)[C@]4(C)CC[C@@]3(C)[C@H]2C1 3974907 CRDQMRNVBQGOTH-BZWUYPDSSA-N 496.644 5.957 10 1 JKCF Cc1cc(N=Nc2c(O)nc3ccccc3c2O)ccc1N=Nc1ccc(C(=O)N(C)C)cc1 254003237 UUWOOGAKBOGZIN-UHFFFAOYSA-N 454.490 6.487 10 1 JKCF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C\c2nc3ccc(Oc4ccc(N)cc4)cc3[nH]2)c1 587048816 ARNYEDDLURDFER-SEYXRHQNSA-N 489.963 5.981 10 1 JKCF COc1ccc(-c2ccc(CCC(=O)O)n2-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)cc1 587941621 QKAJSPAXJBJCMB-UHFFFAOYSA-N 493.601 7.437 10 1 JKCF C[C@]1(c2cc(OCc3ccccc3)ccc2O)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962641969 NFGIWTPIJKBJHP-WXGMZPBLSA-N 476.620 5.982 10 1 JKCF CCCN1[C@H](C)Cc2ccccc2[C@]12CC(C)(C)Cc1c2cc(C)n1-c1ccc(C(=O)O)cc1 963237663 YQEUEXLSTGLSMH-KEEVHDRGSA-N 456.630 6.357 10 1 JKCF Nc1ccc(Oc2ccc3nc([C@@H]4C[C@H]5CCCC[C@H]5N4S(=O)(=O)c4ccccc4)[nH]c3c2)cc1 586958242 HBVPPVBWZOLPDO-IHMJZKOGSA-N 488.613 5.632 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]1)[C@@H]1CC=C[C@H]21 587272666 XOBCMKJFECNFDO-JCGVRSQUSA-N 482.384 6.644 10 1 JKCF O=C(Cn1c2c(c3ccccc31)CCCC2)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587657409 VZIGIUQZRYBUKI-UHFFFAOYSA-N 469.491 5.516 10 1 JKCF COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)[C@@H]4CC(=O)c5cc(O)c(O)cc5[C@]4(C)CC[C@]3(C)[C@@H]2C1 2356405594 YJMMRSBOXDGBDW-KQNWHOINSA-N 468.634 6.144 10 1 JKCF Nc1ncc(-c2ccc(C(=O)N3CCC[C@@H]3CN3CCCC3)cc2)cc1OCc1ccccc1Cl 72180075 GMHOIIVIWBAYBP-XMMPIXPASA-N 491.035 5.264 10 1 JKCF CC(C)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2ccc(Oc3ccc(N)cc3)cc2[nH]1 587053379 DOOAQXPRBMPEKJ-JOCHJYFZSA-N 479.924 5.626 10 1 JKCF CC1(C)[C@H](/C=C(/Cl)c2ccc(Cl)cc2)[C@H]1c1nc2ccc(Oc3ccc(N)cc3)cc2[nH]1 587069811 FNXKCVCZVCZFQG-BHGAPYCASA-N 464.396 7.610 10 1 JKCF CCOc1cc(C=O)cc([N+](=O)[O-])c1O[C@H](C)c1nc2ccc(Oc3ccc(N)cc3)cc2[nH]1 587265246 VCHYCPBWBBPUTP-CQSZACIVSA-N 462.462 5.197 10 1 JKCF Cc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1ccc2c(c1)OCO2 587752079 PZVYIMXDHFZLEJ-SPSFWMDKSA-N 457.343 5.348 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc3c(c2)CCN3Cc2ccccc2)N1 587766491 NNHJXJZTVXXRRI-PUAOIOHZSA-N 451.383 5.775 10 1 JKCF CCn1c(/C=C/C=C2/N(C)c3ccccc3C2(C)C)[n+](CCCN(C)C)c2nc3ccccc3nc21 13822033 GQHTVIWQFTZANO-UHFFFAOYSA-N 481.668 5.168 10 1 JKCF COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(N4CCN(CCCO)CC4)cc3)c2c1 169306805 XVSREQBIRXIZKI-UHFFFAOYSA-N 477.008 5.298 10 1 JKCF CCCOc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3nc2c1 169318139 MSUQRBUTLITKRP-UHFFFAOYSA-N 451.548 5.301 10 1 JKCF C/C(=C\[C@@H](O)[C@@]12O[C@@]1(C)C(=O)c1ccccc1C2=O)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C 195221065 ZOTFPQWWPINASM-GRLRRIKLSA-N 482.705 7.340 10 1 JKCF CCCc1c(O)ccc2c1O[C@@H](c1cc(C)n(-c3ccc(Br)c(C)c3)c1C)CC2=O 587457262 XCPJXQLCEOTTHH-XMMPIXPASA-N 468.391 6.530 10 1 JKCF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12C=C(c1ccccc1)Oc1c2ccc(O)c1O 587609193 MVCILTPQDHQYKR-QDPGVEIFSA-N 466.445 5.094 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)c2ccc(Cl)cc2)(c2ccccc2O)N1 587705168 XCJOJQDQLXWRIP-SHACYNPGSA-N 488.784 5.998 10 1 JKCF Cc1cc([C@@H]2NCCc3cc(-c4ccccc4)ccc32)c(C)n1-c1ccccc1Br 962673151 WBEZXXWILAMGNW-HHHXNRCGSA-N 457.415 6.759 10 1 JKCF Cc1ccc(-c2cc(Br)ccc2OCc2ccc(F)cc2)n1-c1cccc(C(=O)O)c1 40565369 GTOHPDRFIIYBBJ-UHFFFAOYSA-N 480.333 6.632 10 1 JKCF O=C(COCc1ccccc1)N[C@@H](c1cccc(F)c1)c1cc(Cl)c2cccnc2c1O 40934053 COCPXOYEJMDHQE-QHCPKHFHSA-N 450.897 5.155 10 1 JKCF COc1cc2c([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c(C)n(C)c2cc1Br 587544940 LMACCJAALDQAAJ-WIOPSUGQSA-N 494.341 5.666 10 1 JKCF COc1ccc2c(c1)[C@@H](C1=S=C(c3ccc(-c4ccc(C=O)s4)s3)C=C1)N(C(C)C)CC2 962092888 NVJURZFOLNTZGT-SANMLTNESA-N 479.692 6.301 10 1 JKCF Oc1cc(O)cc([C@H]2c3c(/C=C/c4ccc(O)c(O)c4)cc(O)cc3O[C@@H]2c2ccc(O)c(O)c2)c1 5758827 MTYSFTYBAMMIGE-MJECPWISSA-N 486.476 5.062 10 1 JKCF CC(=O)Nc1cc(C(=O)O)cc(-n2c(C)ccc2-c2cc(Cl)ccc2OCc2ccccc2)c1 28819033 STRIVCZQEHZQMW-UHFFFAOYSA-N 474.944 6.342 10 1 JKCF CN1CCN(c2ccc(/C=C/c3cccc(/C=C/c4ccc(N5CCN(C)CC5)cc4)c3)cc2)CC1 72116671 VXFOEMYIHSYBDD-CDJQDVQCSA-N 478.684 5.531 10 1 JKCF CCCCSc1cc(NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2c1O 169348353 YCXBNJDYIGCSJB-UHFFFAOYSA-N 466.422 6.001 10 1 JKCF COc1cc(-c2nc(CNC(=S)SC)cc3c4ccccc4n(C)c23)cc(OC)c1OC 474607105 JNAHUCXVFTUATF-UHFFFAOYSA-N 467.616 5.157 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)c2ccc(F)cc2)(c2ccccc2O)N1 587729030 GIPMZHBYDYDNFS-JBEBIEQOSA-N 472.329 5.484 10 1 JKCF CCOC(=O)Cn1c(C)c([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587758818 YIXVVCXKJBBFJV-ZAMGYDSWSA-N 459.359 5.038 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(N3CCN(Cc4ccccc4)CC3)cc2)N1 587766974 POISSDSUTABUGQ-XHCCPWGMSA-N 494.452 5.534 10 1 JKCF COc1cc(/C=C2\N=C(c3ccccc3)N(c3nc4ccccc4s3)C2=O)cc(OC)c1OC 1659177 YLPZPHIILRZBGO-UYRXBGFRSA-N 471.538 5.157 10 1 JKCF CN(C(=O)OC(C)(C)C)[C@@H](c1ccccc1)c1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O 587190295 JMXWXHYYMQYFKM-QHCPKHFHSA-N 467.525 5.295 10 1 JKCF Cc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)n1-c1cccc(C(F)(F)F)c1 587546264 IZHGSWIWUGTAEW-OZXSUGGESA-N 479.454 6.521 10 1 JKCF Cc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1cccc(Br)c1 587680950 PFXWKWCEVPDEHV-AMXDTQDGSA-N 492.230 6.382 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc3c4c(c2O)C(C)(C)CCN4CCC3(C)C)N1 587794013 SIQOBWYHZULGDV-JLCFBVMHSA-N 487.457 6.086 10 1 JKCF COc1ccc(C[C@]2(c3ccc(OC)cc3O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587811138 VKPLRDXLSDTYTC-SGANQWHYSA-N 486.381 5.332 10 1 JKCF COc1ccc(-c2ccc(CCC(=O)O)n2CC2CCN(Cc3ccc(F)cc3)CC2)cc1 587944947 BJXAYBVULJPYGO-UHFFFAOYSA-N 450.554 5.232 10 1 JKCF COc1ccc(C[C@@]2(c3cc(Cl)c(O)cc3O)NCCc3c(Cl)cc(Cl)cc32)cc1 963119737 HUJQLSCSIYCAKS-HSZRJFAPSA-N 464.776 5.699 10 1 JKCF CC(C)Oc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2cccs2)cc1 95598533 JIDBINXGVWVFRV-KDURUIRLSA-N 485.675 5.190 10 1 JKCF COc1ccc([C@H]2CC(c3c(O)ccc4ccccc34)=NN2c2ccc(Cl)cc2)c(OC)c1OC 96938911 ZSMHTACVDAJCOC-HSZRJFAPSA-N 488.971 6.580 10 1 JKCF CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc([C@@H](CC)N=O)c1O 169717623 AOZBFWAQAAPDJV-LJQANCHMSA-N 465.999 6.404 10 1 JKCF CN(C)c1ccc(N=Nc2ccc(-c3nc4c(Br)cc(C(F)(F)F)cc4[nH]3)cc2)cc1 587195027 FFBMRZHQFAQDKF-UHFFFAOYSA-N 488.311 7.493 10 1 JKCF CCN(CC)c1ccc([C@@]2(C(F)(F)F)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(O)c1 587707791 WXGMLEWOBFRWTD-FKIZINRSSA-N 475.324 5.480 10 1 JKCF COc1ccc(/C=C2/SC(=O)N(CCCCCC(=O)Nc3ccccc3C(=O)O)C2=S)cc1 34869752 KYZAEJNAKPKGDV-HMMYKYKNSA-N 484.599 5.430 10 3 JKCF Cc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)n1-c1ccc(Br)cc1 587538363 ADZKTPMEPKFOBY-BVAGGSTKSA-N 490.353 6.265 10 1 JKCF Cc1cnc(SC[C@@]2(c3cccs3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)s1 587615341 WEQYIRVJKJYYIG-CVDCTZTESA-N 467.593 5.868 10 1 JKCF Cc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1ccc(OC(F)F)cc1 587719407 QRVRFGQDHGBWQN-AMXDTQDGSA-N 479.340 6.221 10 1 JKCF CNc1cccc2c1C(=O)c1ccccc1[C@]21NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962963414 YCPADDGUWRQABF-HHHXNRCGSA-N 478.514 5.235 10 1 JKCF O=C(O)CN1C(=O)/C(=C/c2ccc3c(c2)c2ccccc2n3Cc2ccccc2)SC1=S 1857761195 KINYKUCCHJFWSG-XKZIYDEJSA-N 458.564 5.129 10 1 JKCF COc1ccc(C(=O)N[C@@H](c2ccc(Cl)cc2Cl)c2cc(Cl)c3cccnc3c2O)cc1 6397269 QVNAHIYRPRUQQY-NRFANRHFSA-N 487.770 6.429 10 1 JKCF Fc1ccccc1CCNc1ncnc2c1nc(-c1ccc(N3CCCC3)cc1)n2C[C@@H]1CCCO1 82221781 MVVONLYPJKCWDX-QHCPKHFHSA-N 486.595 5.066 10 1 JKCF CNc1cccc2c1C(=O)c1ccccc1[C@@]21N[C@H](C)Cc2ccc(F)c(Br)c21 587744341 RTLKCGXZROCTJT-YEBMWUKDSA-N 451.339 5.000 10 1 JKCF Cc1ccc(C(=O)O)cc1-n1c(C)cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1C 587750339 HSQYYXAXYSZJRY-JCQPUDPBSA-N 471.370 5.626 10 1 JKCF Cc1nn(-c2ccc(Cl)c(Cl)c2)c(O)c1/N=N/c1c(O)cc(S(=O)(=O)O)c2ccccc12 13864607 NTZFUUGYJAYOIB-WCWDXBQESA-N 493.328 5.714 10 1 JKCF O=C(COc1ccc(SCCCCSc2nccs2)cc1)COc1ccc(C(=O)O)cc1 27184883 XXSNHBZNKCAGEH-UHFFFAOYSA-N 489.640 5.533 10 1 JKCF CC1(C)CC[C@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)C[C@@H](N=[N+]=[N-])C(=O)C(C)(C)[C@@H]6CC[C@]54C)[C@H]2[C@H]1OC3 169311381 NSDIZOKTWQNDPO-UGBXBDICSA-N 481.725 7.735 10 1 JKCF Cc1nn(Cc2ccccc2-c2nc3ccc(Oc4ccc(N)cc4)cc3[nH]2)c(C)c1[N+](=O)[O-] 587266798 ATIIWOUGPMDILU-UHFFFAOYSA-N 454.490 5.374 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(Cl)cc2)(c2cc(F)ccc2O)N1 587729614 HUDTUQIIZLJMLR-IPQOISQHSA-N 464.737 5.912 10 1 JKCF COc1ccc([C@@]2(C3C(=O)c4ccccc4C3=O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587804645 BOQVVEPAYGFTIN-IYJVBRSBSA-N 494.360 5.070 10 1 JKCF CO[C@H](COc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1ccccc1 13782258 UBTJHPBPCAODLM-URLMMPGGSA-N 495.575 5.792 10 1 JKCF CCN(CC)c1ccc([C@H]2Nc3ccccc3N=C3C[C@H](c4ccc(OC)cc4)CC(O)=C32)cc1 103868384 WGXREEHNFKVDPN-SMSORMJASA-N 467.613 7.170 10 1 JKCF CC(C)CCC[C@H](C)CCC[C@@H](C)CCC[C@@H](C)C[C@@H](F)[C@@]12O[C@@]1(C)C(=O)c1ccccc1C2=O 169311915 WTGQWLUSXMCIFY-QZPVTLAVSA-N 486.712 8.397 10 1 JKCF C=c1c(O)c(O)cc2c1=CC=C1[C@@]3(C)CC[C@@]4(C)CC[C@@](C)(C(=O)OC)C[C@@H]4[C@]3(C)CC[C@]12C 169692018 WJLHDYQXCJXZGV-NLFRDLPRSA-N 464.646 5.072 10 1 JKCF Cc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n1-c1ccc(Br)cc1F 587501117 AJTCMTQEMRNTNB-XMMPIXPASA-N 468.366 6.581 10 1 JKCF Cc1cc(C)nc(SC[C@@]2(c3ccc(O)c(O)c3)CC(=O)c3ccc4c(c3O2)CCCC4)n1 587531954 KCQJIXKRNNWCGT-AREMUKBSSA-N 462.571 5.036 10 1 JKCF Cc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1cc(Cl)ccc1Cl 587691165 CUQYEHPXCXPPRD-KPWVOAKYSA-N 482.224 6.926 10 1 JKCF COc1cc(O)cc(O)c1[C@]1(/C=C\c2ccccc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587805495 GEIACXHRUQWKRB-CQLRIJAASA-N 484.365 5.499 10 1 JKCF COC(=O)c1ccc2nc(C[C@@H]3C[C@H](C(C)C)[C@@H](CNCc4ccccc4O)C=C3C)[nH]c2c1 2356286853 SBUMKNRYCRABRJ-YTFSRNRJSA-N 461.606 5.242 10 1 JKCF CCCc1c(OCCCCOc2ccc(-c3nnn[nH]3)cc2)ccc2c1CCN2CC(C)(C)C 28455616 VTODOCUPFWEJSA-UHFFFAOYSA-N 463.626 5.466 10 1 JKCF CCOc1cc2c(N3CCN(c4ccc(OC)cc4)CC3)nc(-c3ccccc3)nc2cc1OC 96284486 DJMMEPKHPYUUFQ-UHFFFAOYSA-N 470.573 5.039 10 1 JKCF Cc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)n1-c1ccc(F)c(F)c1F 587558810 USCJWWNOGHBFCB-HFZDXXHNSA-N 465.427 5.920 10 1 JKCF Cc1cccc(Cn2c(C)c([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c3ccccc32)c1 587577072 LWQMJAQVPCKGPA-QCENPCRXSA-N 475.544 6.715 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2C(c2ccc(N(C)C)cc2)(c2ccc(N(C)C)cc2)N1 587751953 CEJCTKLMFDGRTE-KRWDZBQOSA-N 482.441 5.546 10 1 JKCF Cc1c(O)c([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc2c3c(c(=O)oc12)CCCC3 587839538 SUBMDKVCANKQGQ-XELLLNAOSA-N 486.381 5.385 10 1 JKCF COc1ccc2c(c1)[C@]1(N[C@H]3CC[C@@H]23)c2ccccc2C(=O)c2c(Nc3ccc(C)cc3)ccc(O)c21 962997154 QXKJLEAYIBSVIN-JLIJSXKNSA-N 488.587 6.138 10 1 JKCF COc1ccc(C2=NN(C(=S)Nc3ccccc3OC)[C@H](c3cccc4ccccc34)C2)c(O)c1 1772571024 VPOGXRLOPJFYGT-VWLOTQADSA-N 483.593 6.111 10 1 JKCF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccc(OCC4(C(F)(F)F)CC4)cc3)C2)cc1 1772608309 FTUHTBWNVLIBBH-GAJHUEQPSA-N 462.512 5.263 10 1 JKCF COc1ccc(OC[C@H]2c3ccc(N(C)C(C)C)cc3CCN2C(=O)c2cccc(Cl)c2)cc1 1772654919 KAMIAEQTOQDAMU-MHZLTWQESA-N 479.020 6.012 10 1 JKCF COc1cc(C=Cc2ccccc2O)c2c(c1)O[C@@H](c1cc(O)c(O)c(OC)c1)[C@@H]2c1ccccc1 2356666798 DHSYWCGWVLXVOY-DGPALRBDSA-N 482.532 6.257 10 1 JKCF COc1cccc(CC(=O)O[C@H]2CCC(C)(C)c3ccc4c(c32)C(=O)C(=O)c2c(C)coc2-4)c1 84687590 ZJMKZXTVHGQJIG-FQEVSTJZSA-N 458.510 5.541 10 1 JKCF Cc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1cccc(Cl)c1Cl 587695426 NODCTIZVUWKLQB-KPWVOAKYSA-N 482.224 6.926 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C(c3ccc(O)cc3)Oc3cccc(O)c32)N1 587839803 UWDGRWLJPMVFKQ-RKNYENMMSA-N 468.322 5.211 10 1 JKCF Cc1ccc(-c2ccc(CCC(=O)O)n2-c2cccc(-c3ccc(OCc4ccccc4)cc3)c2)s1 587938258 SGDACOJZBOVUTJ-UHFFFAOYSA-N 493.628 7.777 10 1 JKCF COCCCNc1ccc(/N=N/c2c(Br)cc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc12 31373948 MMJKUMWJCYGICY-WCWDXBQESA-N 488.298 6.283 10 1 JKCF COc1cc(O)c2c(c1)O[C@H](c1ccccc1)C[C@]21N[C@H](C)Cc2cc(Br)c(F)cc21 587835384 WGPIANAJRRIZTE-HVVPNVAPSA-N 484.365 5.604 10 1 JKCF O=C1N[C@](c2ccc(N3CCCCC3)cc2)(c2ccsc2)CC(O)=C1Sc1ccccc1Cl 1857580856 OSCRHRYASAHIKU-AREMUKBSSA-N 497.085 6.717 10 1 JKCF CC[C@H](C)Cn1c(-c2ccc(N3CCCC3)cc2)nc2c(NCCc3ccccc3F)ncnc21 82180708 XJKOJUBAICOHEH-FQEVSTJZSA-N 472.612 5.933 10 1 JKCF CC1(C)CCC[C@]2(C)[C@@H]3CC[C@]4(C)[C@@H]5Cc6c(O)cc(O)c(O)c6[C@@]5(C)CC[C@H]4[C@]3(C)CC[C@H]12 238748629 JTOOVKGBFSOTNF-YXFGVLSNSA-N 466.706 7.692 10 1 JKCF Cc1c([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc2n1CC(=O)N1CCCC[C@@H]1C 587517432 NAYBUHVFAIIYMY-PPHZAIPVSA-N 470.613 5.936 10 1 JKCF CO[C@H](Cc1cccc(O)c1)c1cc(O)c(O)c(Oc2ccc(CCc3cccc(O)c3)cc2)c1 1857587025 RJHGSEWHEOBHOX-HHHXNRCGSA-N 472.537 6.017 10 1 JKCF CN1CCC[C@H]1CCn1c(-c2ccc(N3CCCC3)cc2)nc2c(NC3CCCCCC3)ncnc21 82190583 UKTUSAQZNFJSMN-DEOSSOPVSA-N 487.696 5.713 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3ccc4c(c3[nH]1)C(=O)c1ccccc1C4=O)[C@H]1CC=C[C@H]21 587276374 KWEGWEAVCNKQPD-YWTKSJFSSA-N 476.492 5.381 10 1 JKCF CCCCN(CCCC)c1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(O)c1 587738452 AMHBIUPEKKNUSR-VOIUYBSRSA-N 463.435 6.324 10 1 JKCF N[C@@H]1N=C(c2ccc(Cl)cc2)C=C(c2ccc(Nc3c4ccccc4nc4ccccc34)cc2)O1 84740453 NWSYABLHDKNWBF-GDLZYMKVSA-N 476.967 6.888 10 1 JKCF COc1ccc([C@@H]2CC(c3c(O)ccc4ccccc34)=NN2c2ccc(Cl)cc2)c(OC)c1OC 96938910 ZSMHTACVDAJCOC-QHCPKHFHSA-N 488.971 6.580 10 1 JKCF Cc1cccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(-c3cnc(C)o3)cc2)n1 113622409 IPNYUSGRMDDAAM-UHFFFAOYSA-N 467.934 5.039 10 1 JKCF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1/N=N/Cc1c[nH]c2ccccc12 169692286 SMLSNHHMIJUTRW-OCOZRVBESA-N 465.491 5.169 10 1 JKCF O=C1c2ccccc2C(=O)c2c1cc(Sc1ccccc1Br)c1nsnc21 473120680 PAXICGRSCUNMJN-UHFFFAOYSA-N 453.342 5.380 10 1 JKCF COc1ccc(Cl)c(-c2ccc(-c3nc4ccc5c(c4[nH]3)C(=O)c3ccccc3C5=O)cc2F)c1 587143198 LTGQBKNGVSYWNB-UHFFFAOYSA-N 482.898 6.473 10 1 JKCF Cc1ccc(Cn2c(C)c([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c3ccccc32)cc1 587755059 OCEOHACEOJXKSE-XGCWNURASA-N 477.421 6.832 10 1 JKCF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@]1(C)c1cc(OC(F)(F)F)ccc1O 961778755 RMXWIWALELLZNV-XMMPIXPASA-N 478.511 5.706 10 1 JKCF Cc1cc2c(n1-c1ccc(Cl)c([N+](=O)[O-])c1)C[C@@H](C)C[C@@]21NCCc2c(C(=O)O)cccc21 963134974 VCDDDFHWWSEICB-PWECECGKSA-N 465.937 5.017 10 1 JKCF CC1(C)CC[C@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)C[C@H](N=[N+]=[N-])[C@H](O)C(C)(C)[C@@H]6CC[C@]54C)[C@H]2[C@H]1OC3 1772638980 RJCIBLUPPOYIIM-LALMJCITSA-N 483.741 7.526 10 1 JKCF CCCCCc1cc(CC[C@@H]2C[C@H](O)[C@@H]3C=Cc4c(cc(O)c(O)c4OC)[C@@H]3O2)ccc1O 2356510928 RLIJJISTFZHRBJ-JJYQKYQYSA-N 454.563 5.011 10 1 JKCF Cc1cc(C2=NN(C(=S)Nc3ccccc3C)[C@@H](c3c(Cl)cccc3Cl)C2)ccc1O 28653300 YFCYSRNNPCLGDV-OAQYLSRUSA-N 470.425 6.864 10 1 JKCF COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)[C@@H]4CC(=O)c5cc(O)c(O)cc5[C@]4(C)CC[C@@]3(C)[C@@H]2C1 66100545 YJMMRSBOXDGBDW-FGDQSVBBSA-N 468.634 6.144 10 1 JKCF biogenic CC[C@@H](C)Cn1c(-c2ccc(N3CCCC3)cc2)nc2c(NCCc3ccc(F)cc3)ncnc21 82187212 OFJNKVKLGJNWNH-HXUWFJFHSA-N 472.612 5.933 10 1 JKCF CC(C)(c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccncc2)cc1)c1cocn1 113627687 NQUCDXFIYNUFOU-UHFFFAOYSA-N 481.961 5.081 10 1 JKCF Oc1ccc2ccccc2c1[C@@H](Nc1nc2ccc(Cl)cc2s1)c1ccc(Cl)c(Cl)c1 169351649 ZSSIFNVHNNRYKR-QHCPKHFHSA-N 485.823 8.317 10 1 JKCF Cc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1ccc(F)c(F)c1F 587719843 MAWHPSNZNWKARP-MGUXCZDKSA-N 467.304 6.037 10 1 JKCF COc1cc(OC)cc(-n2c(C)cc([C@H]3NC4(CC4)Cc4ccc(Br)cc43)c2C)c1 961612133 FAFKPCRUBRSPSZ-XMMPIXPASA-N 467.407 5.642 10 1 JKCF CCCCn1c2ccc([C@H]3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3 49034904 HJYJEONSUZVOQP-XMMPIXPASA-N 468.601 5.579 10 1 JKCF O=C(c1ccccc1)c1ccccc1Nc1nc(Nc2ccc3c(c2)CCC3)ncc1[N+](=O)[O-] 64516356 MJXSZJORWUAZJM-UHFFFAOYSA-N 451.486 5.592 10 1 JKCF CCCn1c2ccc(Nc3ncc(CC)cn3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3 84615385 NYZJRFCPAIKBKR-UHFFFAOYSA-N 491.599 5.043 10 1 JKCF Cc1cccc(NS(=O)(=O)c2ccc(-c3nc4cc(Oc5ccc(N)cc5)ccc4[nH]3)cc2)c1C 586947391 NEDWXJSJIDBOGF-UHFFFAOYSA-N 484.581 6.022 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](/C=C/c2ccc(Cl)cc2)(c2ccc(N(C)C)cc2)N1 587700902 UBTHWQDXGKFICT-GUXQSZBESA-N 499.855 6.799 10 1 JKCF Cc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1ccc(OC(F)F)cc1 587719409 QRVRFGQDHGBWQN-VERVWZFWSA-N 479.340 6.221 10 1 JKCF CCOc1ccc([C@@]2(c3ccccc3)N[C@H](C)Cc3cc(Br)c(F)cc32)c(O)c1 587803558 XGTSGNUTDCLGQL-OYLFLEFRSA-N 456.355 5.519 10 1 JKCF COC(=O)c1ccc(-n2c(-c3ccc(C)cc3)cc3c2CC(C)(C)CC3=O)c(O[C@H]2CCOC2)c1 587924529 BNPSSVJMGMGGBO-NRFANRHFSA-N 473.569 5.562 10 1 JKCF COc1ccc2c(c1OC)[C@H](c1cc(C=O)cc(C)c1O)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962677207 PUNLEWBLCUDHKR-QHCPKHFHSA-N 499.485 5.337 10 1 JKCF CC(C)CCC[C@@H](C)CCC[C@H](C)CCC[C@@H](C)C[C@@H](F)[C@@]12O[C@@]1(C)C(=O)c1ccccc1C2=O 169311916 WTGQWLUSXMCIFY-ZJUZLTKISA-N 486.712 8.397 10 1 JKCF O=C(/N=N/c1c2[nH]c3ccccc3nc-2c2ccccc12)c1ccc(I)cc1 169730527 AUBILWVQSGUGEB-CYYJNZCTSA-N 476.277 6.350 10 1 JKCF Cc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)n1-c1cccc(Br)c1 587540241 LUFNHHWEBMUDRG-BVAGGSTKSA-N 490.353 6.265 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(C(C)(C)C)cc(Br)c2O)N1 587680959 VVGUAWUTRGPKFG-MGNBDDOMSA-N 471.208 5.977 10 1 JKCF C[C@]1(c2cc(OCc3ccccc3)ccc2O)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962641931 NFGIWTPIJKBJHP-QVWWMRLHSA-N 476.620 5.982 10 1 JKCF CCCN(c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1C)[C@H](C(=O)O)c1ccccc1 13732523 AXZWSJDQELCLKP-MHZLTWQESA-N 470.617 6.010 10 1 JKCF Cc1cc([C@]2(C)CCCC2(C)C)c(O)c(O)c1Cc1cc(O)c(O)c([C@]2(C)CCCC2(C)C)c1 14587383 MCXRIDOZKCUBHM-KYJUHHDHSA-N 466.662 7.344 10 1 JKCF biogenic CC[C@@H]1CCCN(c2ccc(C3=C[C@@]4(CCc5cc(O)ccc54)c4ccc(O)cc43)cc2)CC1 27436554 DLWOXMGOAOFZST-ROTAYESASA-N 451.610 6.792 10 1 JKCF Oc1ccccc1CNCc1ccc(-c2cnc(N3CCC[C@H](c4ccccc4)C3)nc2)cc1 45189739 UPHCQMNFOMSWDY-SANMLTNESA-N 450.586 5.523 10 1 JKCF Cc1cc(O)c(C2=NN(c3ccc(S(N)(=O)=O)cc3)[C@H](c3ccc(Cl)cc3)C2)c(C)c1Cl 82152958 VMRAHOINNVRMNQ-FQEVSTJZSA-N 490.412 5.319 10 1 JKCF CCCCCn1c(-c2ccc(N3CCCC3)cc2)nc2c(NCc3ccccc3C)ncnc21 82180212 JLIZZGQDXXBWDH-UHFFFAOYSA-N 454.622 6.204 10 1 JKCF CCNC(=O)c1ccc(C(=C2C[C@H]3CC[C@H](C2)N3Cc2ccoc2)c2ccc(N(C)C)cc2)cc1 101022396 JDLPDYPXKZNQPV-VSGBNLITSA-N 469.629 5.724 10 1 JKCF O=C1C(=C(O)CCc2ccccc2)C(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1 101066776 GHAYTEMLPHXJTC-UHFFFAOYSA-N 453.325 5.733 10 1 JKCF Cc1nc(N[C@H](c2ccc(Cl)c(Cl)c2)c2ccc3cccnc3c2O)c(Cl)cc1Cl 202347987 HZGVFSASJNRQAV-LJQANCHMSA-N 479.194 7.459 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(C(C)(C)C)cc(Br)c2O)N1 587679035 PPSQRLWITJKXHP-MGNBDDOMSA-N 471.208 5.977 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(Br)cc(OC(F)(F)F)c2O)N1 587723460 XEDYXYCOCQMDFY-NZFNHWASSA-N 499.096 5.579 10 1 JKCF CCOC(=O)c1ccc(-n2c(C)cc([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c2C)cc1 587751712 OFGKJFDTNVTKHW-JBEBIEQOSA-N 485.397 5.796 10 1 JKCF CCNc1ccc(NCC)c2c1C(=O)c1ccccc1[C@@]21c2cc(OC)c(OC)cc2C[C@@H](C)N1C 962637990 OKWCXLZDZNUOAR-VPTFNQTCSA-N 485.628 5.280 10 1 JKCF Cc1ccc(O)c([C@]2(CC(=O)c3ccco3)c3cccc(F)c3CCN2[C@H]2CCSC2)c1 962711938 QCYJBVMDKJJMPR-QYBDOPJKSA-N 451.563 5.313 10 1 JKCF CC(C)(C)NCc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2ccc(Cl)cc2)c1O 28011270 AAHZFOQJISMHSA-UHFFFAOYSA-N 482.411 6.784 10 1 JKCF C[C@@H]1N=C(c2ccccc2Cl)c2c(/N=N\c3ccc(O)c4ccccc34)cccc2NC1=O 29125562 ZYKDWJUSPMNVRZ-MXUFBXLUSA-N 454.917 6.792 10 1 JKCF Oc1ccc(Cl)cc1CN1CCC(CCO[C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 45230787 YDRLXFKXZJHQFF-MHZLTWQESA-N 470.440 7.107 10 1 JKCF Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3ccc(N(C)C)cc3)[nH]c3ccc(Cl)cc23)c1 169337504 OBCANHNLRDVHBE-UHFFFAOYSA-N 496.032 5.267 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)([C@H](O)c2ccc(N(C)C)cc2)N1 587754521 KERNPVRYGLJVQF-YSTXUQMKSA-N 469.398 5.166 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc(Cc4cn5cc(Cl)cc(Cl)c5n4)n3)c2C)c1 587924094 DUEXTLMQFFPAAN-UHFFFAOYSA-N 499.492 7.485 10 1 JKCF Cc1cc([C@@]2(C)CCCC2(C)C)c(O)c(O)c1-c1c(C)cc([C@@]2(C)CCCC2(C)C)c(O)c1O 14587376 TZWQPPFRZCEUCT-LOYHVIPDSA-N 466.662 7.728 10 1 JKCF biogenic CN(C)c1ccc(/C(F)=C(F)/C(F)=C(F)\C(F)=C(/F)c2ccc(Br)cc2)cc1 31901547 DOEIIWUESIRGGI-MWYIZCEOSA-N 462.231 7.581 10 1 JKCF C[C@@H]1CN(c2ccc(-c3nc(-c4ccc5oc6c(C(=O)O)cccc6c5c4)cs3)cc2)C[C@@H](C)O1 64553626 FCGRHUFSNGTRSH-IAGOWNOFSA-N 484.577 6.688 10 1 JKCF CC1=NC(SCc2ccccc2)=N[C@H](c2ccc(O)cc2O)[C@@H]1C(=O)Nc1cccc([N+](=O)[O-])c1 169723172 OPHUZITVLFSVPX-DHIUTWEWSA-N 490.541 5.066 10 1 JKCF Cc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)n1-c1ccc(O[C@H](C)C(=O)O)cc1 587576125 HVWVUNORKPJXSB-BBSHIGFISA-N 499.519 5.355 10 1 JKCF Cc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1cc(Cl)ccc1Cl 587698066 YCZZULVPKOVFNT-XFNZEKPQSA-N 482.224 6.926 10 1 JKCF Cc1cc([C@@H]2N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c(C)n1-c1ccc(OC(F)F)cc1 962981668 VOIVRYHVILDIMN-NQIIRXRSSA-N 482.861 5.315 10 1 JKCF COc1ccccc1NC(=S)N1N=C(c2ccc3ccccc3c2O)C[C@H]1c1ccccc1OC 1857565320 ZKHFGBMCENNRDV-DEOSSOPVSA-N 483.593 6.111 10 1 JKCF CC(C)(Oc1ccc(OCCc2ccc(/N=N/c3ccc(Br)cc3)cc2)cc1)C(=O)O 1857587522 ONBRBMYKMJTIBM-CYYJNZCTSA-N 483.362 6.728 10 1 JKCF C[C@]12CC[C@@H]3c4ccc(O)c(O)c4CC[C@H]3[C@@H]1CC[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587610662 RAKBDBSQTJNPIQ-WEJAJETCSA-N 498.575 6.060 10 1 JKCF CN(C)c1ccc([C@@]2(c3ccsc3)CC(O)=C(Sc3ccccc3Cl)C(=O)N2)cc1 1857554454 QMTMFNNEUYYWBJ-HSZRJFAPSA-N 457.020 5.793 10 1 JKCF CCN(CC)C(=O)c1cccc2c(NC3CCN(Cc4ccccc4)CC3)c3ccccc3nc12 28571530 LNRBAZUKEXRQSG-UHFFFAOYSA-N 466.629 5.947 10 1 JKCF Cn1cccc1-c1nnc(Sc2ncc([N+](=O)[O-])s2)n1-c1ccc(Cl)cc1Cl 40895553 YOTVFIHXCVIRDL-UHFFFAOYSA-N 453.336 5.096 10 1 JKCF O=C(O)CN1C(=O)/C(=C/c2ccc3cc(OCc4ccc(Cl)cc4)ccc3c2)SC1=S 103196372 OUXMAKRNSKRPJM-JMIUGGIZSA-N 469.971 5.358 10 1 JKCF CCCc1c(O)ccc2c1O[C@@H](c1cc(C)n(-c3ccc(Br)cc3)c1C)CC2=O 587457457 HVVRIBWPWYOAAA-HSZRJFAPSA-N 454.364 6.221 10 1 JKCF CCCc1c(O)ccc2c1O[C@@H](c1cc(C)n(-c3cccc(Br)c3)c1C)CC2=O 587459624 YWSLNSSIXNKHSN-HSZRJFAPSA-N 454.364 6.221 10 1 JKCF COc1cc(C/N=N/c2nc(Nc3ccc(C)cc3)nc(-n3nc(C)cc3C)n2)cc(OC)c1OC 169689441 NGHIESOVAOHHBW-GKPLWNPISA-N 488.552 5.036 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3ccc4c(c3[nH]1)C(=O)c1ccccc1C4=O)[C@H]1CC=C[C@@H]21 587276373 KWEGWEAVCNKQPD-YPCHGGDPSA-N 476.492 5.381 10 1 JKCF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(C)n(-c3ccc(I)cc3)c1C)O2 587387519 TWFAPTHPYPYRAQ-NRFANRHFSA-N 472.326 5.296 10 1 JKCF CCOc1cc(Br)c(Br)c([C@@H]2NCCc3c2sc(C)c3C)c1O 963029463 SEPBTPQQWNTWKW-HNNXBMFYSA-N 461.219 5.229 10 1 JKCF COc1ccc([C@H]2Sc3ccc(Cl)cc3-n3c(CN(C)C)ccc3[C@H]2OC(C)=O)cc1 13757077 VEDSMTGXXDIVMG-DNQXCXABSA-N 456.995 5.652 10 1 JKCF Cc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1ccc(S(C)(=O)=O)cc1 28822622 RCNMZZLPJHJYAW-UHFFFAOYSA-N 451.975 6.089 10 1 JKCF COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)[C@H]4CC(=O)c5cc(O)c(O)cc5[C@]4(C)CC[C@@]3(C)[C@@H]2C1 66100543 YJMMRSBOXDGBDW-ZLQXZTKGSA-N 468.634 6.144 10 1 JKCF Cn1c2c3c(nc-2c(-c2c4nc5ccccc5c-4n(C)c4ccccc24)c2ccccc21)CC=CC3 100003416 OAYAUFPIZJSQFU-UHFFFAOYSA-N 464.572 7.145 10 1 JKCF biogenic,in-vitro CCCCn1c(O)c(N=NC(=O)c2ccccc2NS(=O)(=O)c2cccs2)c2ccccc21 253916655 ZKUHFPXPISFEHA-UHFFFAOYSA-N 482.587 5.933 10 1 JKCF aggregator C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(O)c(CN3CCCCCC3)c2)N1 587767518 REKFXETWKZSXBY-VOIUYBSRSA-N 461.419 5.468 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CSC2CCCCC2)(c2ccc(O)cc2O)N1 587842426 DUISKNSBJVZGTI-FATZIPQQSA-N 480.443 5.843 10 1 JKCF Cc1nc(C)c(-c2nn(-c3ccc(F)cc3)cc2[C@H]2CC(c3cc(Cl)c(C)cc3O)=NN2)s1 1857618584 CXKACSAQLJEJAG-OAQYLSRUSA-N 481.984 5.858 10 1 JKCF CC1=CCCC(C)(C)[C@@H]1CC(C[C@@]1(O)C(=O)c2cc(O)cc(O)c2C(=O)[C@@]1(C)Cl)=C(C)C 2356855009 QYGRDYUHWNHSEG-WGURPXDASA-N 460.998 5.705 10 1 JKCF O=C1c2ccccc2C(=O)c2c1ccc1nc(C[S@@](=O)C(c3ccccc3)c3ccccc3)[nH]c21 586959701 LOLOYZUJKBCYCQ-PGUFJCEWSA-N 476.557 5.377 10 1 JKCF Cc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1ccc(Br)cc1 587683586 UUWMITOVXWFALG-VERVWZFWSA-N 492.230 6.382 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)([C@@H](O)c2ccc(N(C)C)cc2)N1 587758105 XAWXHXIDMJFNHP-MNCIPDHPSA-N 469.398 5.166 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc3c4c(c2O)C(C)(C)CCN4CCC3(C)C)N1 587790153 HWDWELBBLGLURX-JLCFBVMHSA-N 487.457 6.086 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc3c4c(c2O)C(C)(C)CCN4CCC3(C)C)N1 587790157 HWDWELBBLGLURX-RCDICMHDSA-N 487.457 6.086 10 1 JKCF CN(C)c1ccc([C@H]2NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)cc1Br 963819936 YZAUJMQLICDAGJ-RUZDIDTESA-N 476.418 5.811 10 1 JKCF Oc1ccc(Cl)cc1[C@@H]1C=C(c2ccc3c(c2)OCO3)N[C@H](c2ccc(Br)cc2)N1 2934351 ZPPLRLHTNMGBSS-CVDCTZTESA-N 485.765 5.511 10 1 JKCF CC[C@@H](C)c1cc(C)c2c(c1O)[C@@H](NC(=O)CN1CCN(c3cc(Cl)cc(Cl)c3)CC1)CC2 26172007 XKPMRMVKUDKXCU-MWTRTKDXSA-N 490.475 5.447 10 1 JKCF OCc1c(CO)c2n(c1CCCc1ccc(Nc3c4ccccc4nc4ccccc34)cc1)CCC2 27526293 CCDCULHLTHCKSK-UHFFFAOYSA-N 477.608 6.039 10 1 JKCF COc1cc2c(/C=C3/C(=O)Nc4ccc(Cl)cc43)c(Cl)n(Cc3ccc(Cl)cc3)c2cc1C 28655926 MEKYKNTWHBWPSY-SRZZPIQSSA-N 497.809 7.460 10 1 JKCF CCOc1ccc(C(=O)N2CSC[C@@H]2c2nc3ccc(Oc4ccc(N)cc4)cc3[nH]2)cc1 587038992 DATVHHPWTQYZIZ-HSZRJFAPSA-N 460.559 5.224 10 1 JKCF Cc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)n1-c1ccc(OC(F)F)cc1 587557984 UIOWTKFTBCKVMT-BVAGGSTKSA-N 477.463 6.104 10 1 JKCF Cc1cccc(Cn2c(C)c([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c3ccccc32)c1 587577069 LWQMJAQVPCKGPA-IZEXYCQBSA-N 475.544 6.715 10 1 JKCF COC(=O)c1ccc(F)c(-c2cccc([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c2O)c1 587716352 JOIZKCGEBYXSAK-YTEVENLXSA-N 488.328 5.510 10 1 JKCF Cc1c([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc2n1Cc1ccccc1 587758876 YQRXAOVQNOLANA-AKJBCIBTSA-N 463.394 6.523 10 1 JKCF CN(C)c1ccc([C@H](O)[C@]2(c3ccccc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587341875 ZDKJTYMMZXCWKK-LOAGWBBBSA-N 483.539 5.585 10 1 JKCF COc1ccc(-c2cc3c(n2-c2ccc(Oc4ccc(F)cc4)c(F)c2)CC(C)(C)CC3=O)cc1 587944391 DONFCQZFKWZWEL-UHFFFAOYSA-N 473.519 7.379 10 1 JKCF CN(C)c1ccc(CNC(=O)[C@@H]2Cc3c(-c4ccccc4Oc4ccccc4)ccnc3O2)cc1 61906701 ODEQYJREHGKDPA-MHZLTWQESA-N 465.553 5.227 10 3 JKCF COc1ccccc1NC(=O)O[C@@H](COc1ccc(N)cc1)CN1CC=C(c2ccccc2)CC1 45228517 RKROHGIMTCVTMN-RUZDIDTESA-N 473.573 5.063 10 1 JKCF Fc1ccc(CCNc2ncnc3c2nc(-c2ccc(N4CCCC4)cc2)n3C[C@H]2CCCO2)cc1 82187200 MYEVJPVNZQWSLI-XMMPIXPASA-N 486.595 5.066 10 1 JKCF CCCOc1cc2[nH]c(-c3ccc(N=Nc4ccc(N(C)C)cc4)cc3)nc2cc1Br 587195373 IYWAAXRKFWIKJP-UHFFFAOYSA-N 478.394 7.263 10 1 JKCF Cc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(O)c(C23CC4CC(CC(C4)C2)C3)c1 587820719 FAYMSANVXWOLPF-JDFRTIBLSA-N 484.453 6.694 10 1 JKCF O=S(=O)(N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1)C(F)(F)F 230510268 YWPJEUFWPODNLT-OWOJBTEDSA-N 491.510 5.030 10 1 JKCF Cc1ccccc1N1C(=O)/C(=C/c2cccc(OCc3ccc(C(=O)O)cc3)c2)SC1=S 473151886 SBUUWMLPOCXDGC-HMAPJEAMSA-N 461.564 5.678 10 1 JKCF O=C1c2ccccc2C(=O)c2c1ccc1nc(CCN3c4ccccc4Sc4ccccc43)[nH]c21 587040480 ONNVYRADVQUWHO-UHFFFAOYSA-N 473.557 6.184 10 1 JKCF COC(=O)c1ccc2nc(C[C@@H]3C[C@H](C(C)C)[C@H](CNCc4ccc(OC)cc4O)C=C3C)[nH]c2c1 2356286828 RRJUARBAJDTDEV-WPFOTENUSA-N 491.632 5.251 10 1 JKCF O=C(O)Cc1ccc(-c2ccccc2NC(=O)c2ccc(-c3ccc(O)c(O)c3O)cc2)s1 36242756 UAVDYRZYPVHLQZ-UHFFFAOYSA-N 461.495 5.078 10 1 JKCF CC(=O)c1cccc(-n2c(C)cc([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c2C)c1 587753678 WIGDGJWSZVCUIU-RKNYENMMSA-N 455.371 5.822 10 1 JKCF O=C(N=Nc1c(O)[nH]c2ccc(Br)cc12)c1cc(C23CC4CC(CC(C4)C2)C3)n[nH]1 617960087 VLBOXOULKGKADW-UHFFFAOYSA-N 468.355 5.751 10 1 JKCF CC[C@@]1(c2cccc(Cl)c2O)c2cc(O)ccc2CCN1c1nc(Cl)nc2c1ncn2C(C)C 963929042 SAIOFEYZQXMYIN-RUZDIDTESA-N 498.414 5.842 10 1 JKCF Oc1ccccc1[C@@H]1CC(c2ccccc2)=NN1c1nc(-c2cccc(Br)c2)cs1 1857620909 BJKRPBZRGHLHLQ-QFIPXVFZSA-N 476.399 6.634 10 1 JKCF Cc1nn(-c2cccc(Br)c2)c(C)c1[C@@H]1C=C[C@H](NCc2ccc(N(C)C)cc2)C1 2356863022 UPCGRXRNWYNLPF-IRLDBZIGSA-N 465.439 5.520 10 1 JKCF Cc1nn(C(=O)COc2ccc3c(C)cc(=O)oc3c2)c(C)c1/N=N/c1ccc(Cl)cc1 45315201 GUNHSNKZUMAULR-OCEACIFDSA-N 450.882 5.703 10 1 JKCF C(=C/c1cc(/C=C/c2ccc(N3CCCCC3)cc2)ncn1)\c1ccc(N2CCCCC2)cc1 95574544 RHDLWPYBQRTXAH-FNCQTZNRSA-N 450.630 6.798 10 1 JKCF COc1ccc2c(c1)[C@]1(Cc3ccccc3)CCN(Cc3ccccc3)[C@H]1N2Cc1ccccc1 195172507 WGUGCNCYMARFHZ-AJQTZOPKSA-N 460.621 6.428 10 1 JKCF CCOC(=O)c1cc(-c2ccc(F)cc2)n(CCc2nc3ccc(Oc4ccc(N)cc4)cc3[nH]2)c1C 587165851 MLOZPVWADPGZIQ-UHFFFAOYSA-N 498.558 6.273 10 1 JKCF C[C@]12CC[C@@H]3c4ccc(O)c(O)c4CC[C@H]3[C@@H]1Cc1c2nc2cccc3c2c1-c1ccccc1C3=O 587207287 QNABYFBHXVAHJE-DVVWAZLVSA-N 473.572 6.427 10 1 JKCF Nc1cc2c(NC(=O)NCc3ccc(N4[C@H]5CCC[C@@H]4CC5)c(C(F)(F)F)c3)cccc2cn1 14973501 OAJMGASRCHZLLA-HDICACEKSA-N 469.511 5.679 10 1 JKCF CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)N1CCc2cc(O)c(O)cc2[C@@H]1C 28651383 CPUDPGFVPOFHSC-VRAAFAAXSA-N 489.700 8.021 10 1 JKCF O=C1c2ccccc2C(=O)c2c1ccc1nc(-c3cc(I)ccc3Cl)[nH]c21 587182923 PKFSCGAIIRFYEW-UHFFFAOYSA-N 484.680 5.263 10 1 JKCF CCCc1c(O)ccc2c1O[C@@]1(CCCc3c1cc(C)n3-c1cccc(C(F)(F)F)c1)CC2=O 587463925 DLFJQMDVPBHMRN-SANMLTNESA-N 469.503 6.660 10 1 JKCF CCN(CC)c1ccc(N=Nc2ccc([C@@]3(C)CC(=O)c4ccc5c(c4O3)CCCC5)cc2)cc1 587503650 HGZYERWZJNNZGC-SSEXGKCCSA-N 467.613 7.708 10 1 JKCF CCCCN(c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1)[C@H](C(=O)O)c1ccccc1 13732474 BTNFFZXSBQBCJY-MHZLTWQESA-N 470.617 6.091 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cc(Br)c(F)c(F)c3[nH]1)[C@@H]1CC=C[C@H]21 587275900 HHHCVUWSJVNNMW-PISHQANHSA-N 461.266 5.647 10 1 JKCF Cc1ccc([C@]2(c3cc(O)c(O)c([N+](=O)[O-])c3)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587744995 ITXUJTNEQXBGMX-JCQPUDPBSA-N 487.325 5.042 10 1 JKCF CN(C)[C@H](Cn1c(CCC(=O)O)ccc1-c1ccc(Cl)cc1)c1cccc(Br)c1 587942006 XVYLGHZIQWGNPS-JOCHJYFZSA-N 475.814 5.891 10 1 JKCF CCCN1[C@@H](C)Cc2ccccc2[C@]12CC(C)(C)Cc1c2cc(C)n1-c1ccc(C(=O)O)cc1 963237671 YQEUEXLSTGLSMH-WRGVRERRSA-N 456.630 6.357 10 1 JKCF COc1ccc(NC(=S)N2N=C(c3cc(OC)ccc3O)C[C@@H]2c2cccc3ccccc23)cc1 1772601030 CIOZDVQPNZOPIN-AREMUKBSSA-N 483.593 6.111 10 1 JKCF Oc1ccc(C=Cc2cc(O)cc3c2[C@@H](c2cc(O)cc(O)c2)[C@@H](c2ccc(O)c(O)c2)O3)cc1 2356558334 VJVQHVVOEFJLIO-VSGBNLITSA-N 470.477 5.356 10 1 JKCF O=C(CCCCCNC(=O)c1ccccc1Br)N=Nc1c(O)[nH]c2ccccc12 253978842 OCGQFULLLOHETK-UHFFFAOYSA-N 457.328 5.237 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3ccc(Br)c(C(F)(F)F)c3[nH]1)[C@@H]1CC=C[C@@H]21 587271534 FCVOZPCNDIEONZ-FMTVUPSXSA-N 493.283 6.387 10 1 JKCF Cc1cc2c(cc1-n1c(C)cc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c1C)OCCO2 587579229 TWLDMMDYLLFBFD-WNJJXGMVSA-N 483.520 5.582 10 1 JKCF CCCCN(CCCC)c1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(O)c1 587738450 AMHBIUPEKKNUSR-GYCJOSAFSA-N 463.435 6.324 10 1 JKCF Oc1cc(O)cc(/C=C\c2cc(O)c(O)cc2-c2c(O)cc(O)cc2/C=C\c2ccc(O)c(O)c2)c1 95919037 LRKNRUGVNBJHFV-SAFBPQCVSA-N 486.476 5.339 10 1 JKCF biogenic,in-vitro CCCCC[C@]1(c2c(O)cc(OC)c(Cl)c2O)N[C@@H](C)Cc2cc(Br)c(F)cc21 587690956 AGEIOABBNJDYHQ-YTEVENLXSA-N 486.809 6.020 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C(c3ccccc3)Oc3cc(O)cc(O)c32)N1 587840261 XLMVJBZCPFAKBZ-YEBMWUKDSA-N 468.322 5.211 10 1 JKCF CCCCc1ccc(-n2c(CCC(=O)O)ccc2-c2ccc(Cl)cc2)c(Br)c1 587938080 YZEHZAHBJAGCTD-UHFFFAOYSA-N 460.799 6.920 10 1 JKCF Cc1ccc(-c2ccc(CCC(=O)O)n2C[C@H](c2cccc(Br)c2)N(C)C)s1 587941932 YGLFGPNNSFDNTL-HXUWFJFHSA-N 461.425 5.608 10 1 JKCF O=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1CC[C@@H](c1ccc(F)cc1)c1ccco1 587946853 ZGGNXXVJTOFCPY-QHCPKHFHSA-N 451.925 6.780 10 1 JKCF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@H](c2cc(Br)cc(Cl)c2O)N1 963186963 LQIKLQKLWDFYJM-BXUZGUMPSA-N 485.083 5.169 10 1 JKCF COc1cc(C(=O)c2cn(-c3ccc(N)cc3)cc2-c2ccccc2Cl)cc(OC)c1OC 1857545292 JOWNFGQCXGPXJH-UHFFFAOYSA-N 462.933 5.637 10 1 JKCF CC(C)c1ccc(COc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)cc1 13782243 GFHIYBVKWGIEDC-PMERELPUSA-N 493.603 6.728 10 1 JKCF O=C1Nc2ccc(-c3csc(-c4ccncc4)n3)cc2/C1=C/c1ccc(N2CCOCC2)cc1 221766229 YQXXYEXHLQHQQA-HAHDFKILSA-N 466.566 5.201 10 1 JKCF CCCCCn1cc(-c2[nH]c3c(C(=O)O)cccc3c2-c2ccccc2OC)c2ccccc21 587638465 QIEPIYCTCVZUSR-UHFFFAOYSA-N 452.554 7.354 10 1 JKCF COc1ccc(N2CCN(C[C@H](OC(=O)c3cccc(Cl)c3)c3ccccc3)CC2)cc1 1857643908 ILWOVDCRVQYSTD-VWLOTQADSA-N 450.966 5.069 10 1 JKCF O=C(c1ccc(-c2ccc3c(c2)CNCC3)s1)N1N=C(c2cccnc2)C[C@H]1c1c(O)cccc1F 71332112 YMQNUCVQENVLKO-QHCPKHFHSA-N 498.583 5.292 10 1 JKCF O=c1c2cn[nH]c2c2ccc(-c3cccnc3Nc3ccc(F)cc3)cc2n1CC(F)(F)F 220113907 KDBPHKPLUWKDNF-UHFFFAOYSA-N 453.399 5.385 10 1 JKCF COc1cc(O)c2c(c1)OC=C(c1ccc(O)cc1)[C@@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 587839160 QTXUDEXEPVDZGN-CANCMXDXSA-N 498.348 5.219 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc(Cc4nccn4Cc4ccccc4)n3)c2C)c1 587924297 QKBYZLHIYPYMCL-UHFFFAOYSA-N 470.667 6.775 10 1 JKCF COc1cc(O)c2c(c1)OC(c1ccccc1)=C[C@@]21c2cccc(Br)c2CCN1C 963289096 JLDRZEQJACCHKT-RUZDIDTESA-N 464.359 5.328 10 1 JKCF COc1ccccc1NC(=S)N1N=C(c2ccc(O)c(C)c2)C[C@H]1c1ccc(Cl)cc1 28653334 KRQDQQNCIGJMMW-NRFANRHFSA-N 451.979 5.911 10 1 JKCF CCN(CC)Cc1cc(Nc2cc(C)nc(Nc3nc4cc(Cl)c(Cl)cc4[nH]3)n2)ccc1O 28759228 QNSBZSQRMAONPK-UHFFFAOYSA-N 486.407 6.003 10 1 JKCF Cc1ccc(CNc2ncnc3c2nc(-c2ccc(N4CCCC4)cc2)n3C[C@H]2CCCO2)cc1 82179182 IDPSFMKYCLUTJX-XMMPIXPASA-N 468.605 5.193 10 1 JKCF Cc1[nH]n(-c2ccc(C(C)(C)C)cc2)c(=O)c1/N=N/c1c(O)cc(S(=O)(=O)O)c2ccccc12 169328936 QKGAMFPCEGTHIJ-OCEACIFDSA-N 480.546 5.292 10 1 JKCF COc1ccc2c(c1)CC[C@@H]1CN(CC[C@H]3CC[C@H](NC(=O)c4cc5ccccc5cn4)CC3)CCN21 253639312 RWECYRDRMKGRTC-GDKKVTFASA-N 498.671 5.059 10 1 JKCF Nc1ccc(Oc2ccc3nc([C@@H]4C[C@H]5CCCC[C@H]5N4C(=O)Cc4ccsc4)[nH]c3c2)cc1 587025208 FPLSNYMIUBYQRV-XYHYBEPMSA-N 472.614 6.074 10 1 JKCF Cc1[nH]c(N=Nc2cccc(C(=O)O)c2)c(C)c1[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587521860 BXHHGSWPKRGAQA-MHZLTWQESA-N 457.530 6.505 10 1 JKCF COc1c(O)cc(O)c2c1OC(c1ccccc1)=C[C@]21N[C@H](C)Cc2cc(Br)c(F)cc21 587840562 ZHPGIJCLIODLOA-YMXBGEKHSA-N 498.348 5.219 10 1 JKCF COc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)/C(=C3\C(O)=Nc4ccccc43)S2)cc1 95555970 ZKNWVUAQSYNCBN-VNRABVQOSA-N 480.549 5.489 10 1 JKCF Oc1c(-c2nnc(-c3ccc(Cl)cc3)o2)sc2nnc(-c3ccccc3)c(-c3ccccc3)c12 98084205 JXGUJBCDHKKSIG-UHFFFAOYSA-N 482.952 7.101 10 1 JKCF O=C(COc1cccc(Cl)c1)/N=N/c1c(O)[nH]c2c(Br)cc(Br)cc12 103960840 GMHMWIHZPKLQFM-QURGRASLSA-N 487.535 5.741 10 1 JKCF CCN1/C(=C/C=C/c2oc3ccc(-c4ccccc4)cc3[n+]2CC)Oc2ccc(-c3ccccc3)cc21 12466764 KRPBHPUNSXWOFA-UHFFFAOYSA-N 485.607 7.848 10 3 JKCF CCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(NC(C)=O)ccc23)cc1 26839823 CSXODDCLJJBPLN-UHFFFAOYSA-N 490.629 6.412 10 1 JKCF Cc1cc(C2=NN(C(=S)Nc3ccccc3C)[C@H](c3c(Cl)cccc3Cl)C2)ccc1O 28653303 YFCYSRNNPCLGDV-NRFANRHFSA-N 470.425 6.864 10 1 JKCF CCN(Cc1nc2cc(C(F)(F)F)ccc2nc1-c1ccccc1)c1ccc(OC(F)(F)F)cc1 103266380 GKEYEPKWFZTKFQ-UHFFFAOYSA-N 491.435 7.241 10 1 JKCF Cc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)n1-c1ccccc1Br 587538487 FETNIMYQNLSMAH-BVAGGSTKSA-N 490.353 6.265 10 1 JKCF Cc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)n1-c1ccc2ccccc2c1 587576203 ICVIFZVMIVJNMD-FIBWVYCGSA-N 461.517 6.656 10 1 JKCF CC(C)=CCCC(C)=CCc1c(O)cc(O)c2c(=O)c3c(CC=C(C)C)cc(O)c(O)c3oc12 2356653807 QAOGQIBMQCOARS-UHFFFAOYSA-N 464.558 6.513 10 1 JKCF O=C(N=Nc1c(O)[nH]c2ccc([N+](=O)[O-])cc12)c1cc(-c2ccccc2Cl)nc2ccccc12 253915973 LURWMMNYAXSHCC-UHFFFAOYSA-N 471.860 6.574 10 1 JKCF O=C1c2ccccc2C(=O)c2c1ccc1nc(-c3cc(Cl)cc(Cl)c3Br)[nH]c21 586974951 HVPVDGHUODVRJO-UHFFFAOYSA-N 472.125 6.075 10 1 JKCF Nc1ccc(Oc2ccc3nc(-c4ccc(=O)n(Cc5ccc(Cl)cc5Cl)c4)[nH]c3c2)cc1 587058104 QBMWJRLCIAQMTE-UHFFFAOYSA-N 477.351 6.121 10 1 JKCF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2OC12CCN(c1ccc(OC(F)(F)F)cc1)CC2 587557991 UJZAEUJOAWDTLG-OAQYLSRUSA-N 471.431 5.292 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)(c2cc(C(C)(C)C)c(O)cc2O)N1 587820493 DMNUAFSWDWBSDL-WZQKQDCOSA-N 484.409 6.123 10 1 JKCF COc1ccc(N2CCN(CC[C@H](Oc3ccc(C(F)(F)F)cc3)c3ccccc3)CC2)cc1 13861717 LDDSHOSYEDBQET-SANMLTNESA-N 470.535 6.046 10 1 JKCF CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(NC(=O)c4ccccc4)ccc23)cc1 26850520 RKUUBNBDFBIYFH-UHFFFAOYSA-N 482.565 5.755 10 1 JKCF Cc1cc(NS(=O)(=O)c2ccc(N)cc2)ccc1Nc1c2ccccc2nc2ccccc12 26940515 PBUPIEJJDSGAMY-UHFFFAOYSA-N 454.555 5.823 10 1 JKCF CCCCCNc1ncnc2c1nc(-c1ccc(N3CCCC3)cc1)n2CCc1ccccn1 82186376 KRCZRHWVLJINRV-UHFFFAOYSA-N 455.610 5.333 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](/C=C/c2ccc(N(C)C)cc2)(c2ccc(F)cc2)N1 587734382 NCYDPBANUVSLOM-DRSKAMAASA-N 483.400 6.285 10 1 JKCF CC(C)=CCC/C(C)=C/Cc1cc(/C=C/c2cc(O)c3c(c2)OC(C)(C)[C@@H](O)C3)cc(O)c1O 1857629513 LZMKRXSJEAADRC-QVLGIOJXSA-N 464.602 6.283 10 1 JKCF Oc1ccc(CCc2cccc(O)c2O)cc1Oc1ccc(CCc2cccc(O)c2O)cc1 14649968 YKQVXJRNXCNWPK-UHFFFAOYSA-N 458.510 5.577 10 1 JKCF biogenic Cc1ccccc1COc1ccc(Br)cc1-c1ccc(C)n1-c1cccc(C(=O)O)c1 40565402 VDMWIBFYFUKLAT-UHFFFAOYSA-N 476.370 6.801 10 1 JKCF CCC[C@]12C[C@@H](O[C@H](C)[C@H]1O)c1cc(Cl)c3c(c1N2)C(=O)c1ccc2cc(C)ccc2c1C3=O 100302837 FZQRJKWDBLIHPW-GCAJUSBGSA-N 475.972 5.752 10 1 JKCF in-vitro Cc1cnc(SC[C@]2(c3ccc(Cl)cc3)N[C@H](C)Cc3ccc(F)c(Br)c32)s1 587853806 NYGBIOCCSAFDQJ-XUSGNXJCSA-N 497.886 6.577 10 1 JKCF Cc1cc(-c2csc(-c3ccc(C(N)=S)c4ccccc34)n2)c(C)n1-c1ccccc1F 587922783 VUFLSOXVJKLZSB-UHFFFAOYSA-N 457.599 6.811 10 1 JKCF Cc1cc(Cl)ccc1OCCCC(=O)N=Nc1c(O)[nH]c2ccc(Br)cc12 617960162 UJDBNUBQEKYLNK-UHFFFAOYSA-N 450.720 6.067 10 1 JKCF Cc1ccc(Nc2ccc(O)c3c2C(=O)c2ccccc2[C@@]32NCCc3cc(C)c(F)cc32)cc1 962378505 SVAKPQCBNRAOPW-PMERELPUSA-N 464.540 5.874 10 1 JKCF CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)C(=O)C1=O 27656579 VPDIBJPZUOSJAQ-RQNCIHNLSA-N 470.694 5.499 10 1 JKCF Nc1ccc(Oc2ccc3nc(-c4csc(-c5cccc(Cl)c5Cl)n4)[nH]c3c2)cc1 587015281 JYHJJXYURBFQSV-UHFFFAOYSA-N 453.354 7.035 10 1 JKCF COc1cc(O)c([C@@]2(Cc3ccccc3)N[C@H](C)Cc3ccc(F)c(Br)c32)c(OC)c1 587808513 QLCLIEPSHPTFCA-BZQUYTCOSA-N 486.381 5.332 10 1 JKCF CN(C)c1ccc([C@H]2SCC(=O)N2c2nnc(Cn3c4ccccc4c4ccccc43)s2)cc1 53294949 OJQPNFRAXXHBMD-RUZDIDTESA-N 485.638 5.539 10 1 JKCF Cc1cc(SC2=C(O)C[C@](CCc3ccc(N)cc3)(CC(C)C)OC2=O)c(C(C)(C)C)cc1CO 100365279 UJIPWSGDSVPUGV-LJAQVGFWSA-N 497.701 6.593 10 1 JKCF Cc1cc(S[C@H]2C(=O)C[C@@](CCc3ccc(N)cc3)(CC(C)C)OC2=O)c(C(C)(C)C)cc1CO 169684844 TZRNUGZQSVMZOU-LITSAYRRSA-N 497.701 5.761 10 1 JKCF CC(C)c1ccc2c(c1)C(=O)C[C@@H]1[C@]2(C)CCC[C@@]1(C)CNC(=O)c1cc(O)c(O)c(O)c1 299837955 SXGFKSSDVZVGDY-MSLLRLGPSA-N 451.563 5.007 10 1 JKCF Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)cc1 586950041 NMBOVEHIEFXNRD-UHFFFAOYSA-N 493.544 5.115 10 1 JKCF Cc1ccc2c3c(cc(-c4cc(C)n(-c5ccc(C(=O)O)cc5)c4C)nc13)-c1ccccc1C2=O 587099196 YYFLRQAASHZMOV-UHFFFAOYSA-N 458.517 6.527 10 1 JKCF Cc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1ccc2c(c1)CCC2 587753912 XCGXHZUECIXVLC-PWECECGKSA-N 453.399 6.108 10 1 JKCF C[C@@]1(CC(=O)Nc2ccc(N=Nc3ccccc3)cc2)NCCc2cc(-c3ccccc3)ccc21 962657338 ARSJEQAQGTVNAX-PMERELPUSA-N 460.581 7.159 10 1 JKCF Oc1cc2c(cc1O)[C@@H](c1ccccc1)N(C(=S)NCCc1ccc(Cl)cc1Cl)CC2 1857558613 OURVMFRVHPHLBJ-HSZRJFAPSA-N 473.425 5.469 10 1 JKCF CC(C)=CCc1cc([C@H]2CC(=O)c3c(O)c(CC=C(C)C)c(O)c(CC=C(C)C)c3O2)cc(O)c1O 14763925 MMANUYZNFICSMK-RUZDIDTESA-N 492.612 6.742 10 1 JKCF biogenic O=C(Nc1ccc(S(=O)(=O)Nc2nc(-c3ccccc3)cs2)cc1)c1ccc2ccccc2c1 169303692 CUAFIJHHEZSGDU-UHFFFAOYSA-N 485.590 6.016 10 1 JKCF O=C1c2ccccc2C(=O)C12O[C@@H](c1ccccc1)c1c2c(O)n(-c2ccc(Cl)c(Cl)c2)c1O 169717939 XWFFZCFXZJOHJE-NRFANRHFSA-N 492.314 5.589 10 1 JKCF COc1ccc(-c2ccc(CCC(=O)O)n2-c2c(Br)cccc2-c2cnn(C)c2)cc1 587936506 UCMSMVKFPWAVID-UHFFFAOYSA-N 480.362 5.333 10 1 JKCF Cc1cccc(-n2c(C)cc([C@H]3N[C@@H](C(=O)O)Cc4ccc(Cl)c(C(F)(F)F)c43)c2C)c1 963178236 KOVUDAAWLKIIJB-DENIHFKCSA-N 462.899 5.763 10 1 JKCF CCN(CC)c1ccc([C@@H]2[C@H]3CCCC[C@@]3(O)CCN2C(=O)C=Cc2ccc(OC)cc2)cc1 2356532671 SZGUWLDVMTURRF-CRXYYGHGSA-N 462.634 5.450 10 1 JKCF Oc1cc(O)cc(C=Cc2cc3c(cc2O)O[C@H](c2ccc(O)c(O)c2)[C@H]3c2cc(O)cc(O)c2)c1 2356599203 QOBRIVOFSCJJOV-WUFINQPMSA-N 486.476 5.062 10 1 JKCF COc1cccc(NS(=O)(=O)c2ccc3c(c2)[C@@H]2C=CC[C@@H]2[C@@H](c2ccc(C(=O)O)cc2)N3)c1 972009 SOAFFYNTNJRBTG-OTNCWRBYSA-N 476.554 5.021 10 3 JKCF Oc1c(CNC2CCCCC2)cc(Nc2ccnc3cc(Cl)ccc23)cc1-c1ccc(Cl)cc1 28019152 OGRXKTKBWQJFCF-UHFFFAOYSA-N 492.450 8.080 10 1 JKCF O=[N+]([O-])c1cc(/N=N/Nc2ccc(Nc3ccc(F)c([N+](=O)[O-])c3)c([N+](=O)[O-])c2)ccc1F 169312070 JSVPDISZJCPRRY-UHFFFAOYSA-N 459.325 5.544 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3ccc(Oc4ccc(N)cc4)cc3[nH]1)[C@@H]1CC=C[C@H]21 587275725 GCSXDMDDMKSGCN-DFIYOIEZSA-N 453.502 5.981 10 1 JKCF Cc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1ccc2c(c1)CCC2 587750787 JNJYMDBVIZGNCJ-DLUDVSRJSA-N 453.399 6.108 10 1 JKCF Cc1c(Cc2c(Cl)cccc2Cl)nc(SC/C=C/c2ccc(N(C)C)cc2)[nH]c1=O 28862942 SVBYMERPPVSVNC-AATRIKPKSA-N 460.430 5.847 10 1 JKCF CC(C)c1ccc2[nH]c(O)c(N=NC(=O)c3cccc(S(=O)(=O)Nc4cccc(Cl)c4)c3)c2c1 299812987 KOQVBHQLLBMFKA-UHFFFAOYSA-N 496.976 6.375 10 1 JKCF Cc1csc(SCc2ccc(-c3nc4c5c(ccc4[nH]3)C(=O)c3ccccc3C5=O)cc2)n1 587022369 WLINKEUTMQCTEW-UHFFFAOYSA-N 467.575 6.063 10 1 JKCF Cc1c([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccc2n1Cc1ccccc1F 587730051 WRRHHFDGQBYVMN-HAWMADMCSA-N 481.384 6.662 10 1 JKCF Cc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1cccc([N+](=O)[O-])c1 587744842 GDCULPTXIORFSJ-AMXDTQDGSA-N 458.331 5.528 10 1 JKCF COc1ccc(/C=C/[C@@]2(c3ccccc3O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587806741 IUFPAGAEUIIUQI-AUNCYOJOSA-N 468.366 5.794 10 1 JKCF NCc1ccc(NC(=O)Nc2ccc(Nc3c4ccccc4nc4cc([N+](=O)[O-])ccc34)cc2)cc1 26839826 IYASMANOBAXIEK-UHFFFAOYSA-N 478.512 6.143 10 1 JKCF Fc1cc(F)c2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(CNCc3ccc4ccccc4c3)cc1)N2 84756835 UHNBNBYXJTYWQP-ALTZYDRJSA-N 452.548 7.234 10 1 JKCF COc1ccc(N2CCN(c3nc(-c4ccccn4)nc4sc5c(c34)CCCCCC5)CC2)cc1 96903262 UDCUJNQMCRRETB-UHFFFAOYSA-N 485.657 5.748 10 1 JKCF CC1(C)CCC[C@]2(C)c3cc(O)c(O)cc3-c3nc4ccc(O)c5c4c(c3[C@@H]12)-c1ccccc1C5=O 586990643 HMRDLSJJOWBCSL-IGYGKHONSA-N 477.560 6.795 10 1 JKCF Cc1ccc2c3c(cc(-c4ccc5c(c4)[C@@H]4C=CC[C@H]4[C@H](C(=O)O)N5)nc13)-c1ccccc1C2=O 587095981 DVSCOPSAHRZVOP-CMHSWVJJSA-N 458.517 5.960 10 1 JKCF Nc1ccc(Oc2ccc3nc([C@@H](N)CCC(=O)Nc4ccc5ccccc5c4)[nH]c3c2)cc1 587258296 FRHLJWLMALDZKC-QHCPKHFHSA-N 451.530 5.509 10 1 JKCF Cc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1ccc(C(=O)O)cc1 587751182 LCJURIHEZVPZED-VERVWZFWSA-N 457.343 5.318 10 1 JKCF Cc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(O)c(C23CC4CC(CC(C4)C2)C3)c1 587820716 FAYMSANVXWOLPF-BPAHMGRPSA-N 484.453 6.694 10 1 JKCF CSc1ccc(-c2ccc([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c(O)c2)cc1 587847252 SXEXZNHZKFUSQX-JCQPUDPBSA-N 458.396 6.306 10 1 JKCF CC(C)=CCC[C@]1(C)C=Cc2c(c(CC=C(C)C)c(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc23)C1 2356409423 IMAJGTFHQGDGIO-WJOKGBTCSA-N 486.608 7.408 10 1 JKCF O=C1NCc2c(-c3ccc(F)cc3F)cc(N3CCNCC3)cc2N1c1c(Cl)cccc1Cl 12502758 YAWZIQKDHQIHOS-UHFFFAOYSA-N 489.353 5.710 10 1 JKCF in-vivo O=C1c2ccccc2C(=O)C12N[C@H](c1ccccc1)c1c2c(O)n(-c2ccc(Cl)c(Cl)c2)c1O 169717946 NERBWTVMOUSLLB-OAQYLSRUSA-N 491.330 5.162 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@H](c3ccc(O)cc3)Oc3cc(O)cc(O)c32)N1 587838498 BYEATCKPMYIFNB-FOFYOWDKSA-N 486.337 5.007 10 1 JKCF O=C([C@H]1Cc2ccccc2[C@@H](c2ccc(N3CCCCC3)c(Br)c2)N1)C(F)(F)F 962760523 FTAAMMFOCJSYOY-UYAOXDASSA-N 467.329 5.175 10 1 JKCF Cc1ccc2c(C)c(O)c(O)cc2c1CC[C@]12OC(=O)[C@@]3(C)CC[C@](C)(CCC1(C)C)[C@H]2C3 2356629635 MNOFWIGNEQZDMR-FQYQUSJJSA-N 450.619 6.729 10 1 JKCF Cc1ccc(C(=O)Nc2ccc3c(c2NC(=O)c2ccc(C)cc2)C(=O)c2ccccc2C3=O)cc1 82152130 KHTADILVZZPVSN-UHFFFAOYSA-N 474.516 5.583 10 1 JKCF CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(-c3cncnc3)cc2n1Cc1ccccn1 96172193 ZJZZVJYOGZRDSB-UHFFFAOYSA-N 497.549 5.873 10 1 JKCF O=C(CC(=O)N1N=C(c2ccccc2)[C@@H](/N=N/c2ccccc2Cl)C1=O)Nc1ccccc1Cl 102970134 NBGWYLQFBQVKMH-IFQZSBTPSA-N 494.338 5.248 10 1 JKCF Cc1ccc(OCC(=O)N=Nc2c(O)[nH]c3c(Br)cc(Br)cc23)cc1 617989189 IXWYLWFASNMIHL-UHFFFAOYSA-N 467.117 5.396 10 1 JKCF Oc1cc(O)c([C@@]2(Cc3ccccc3)c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)c(O)c1 962642995 OVFSQQXLSZYEMP-VVFBEHOQSA-N 478.592 5.037 10 1 JKCF CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(OC)ccc23)c(OC)c1 169318137 KKMQYWVVBYVHHL-UHFFFAOYSA-N 465.575 5.691 10 1 JKCF O=C1c2ccccc2C(=O)c2c1ccc1nc([C@@H]3C[C@@H]4CCCC[C@H]4N3C(=O)Cc3ccsc3)[nH]c21 587026071 KDERIHLUCCSBDA-IMRHEYAYSA-N 495.604 5.475 10 1 JKCF COC(=O)c1ccc(-n2c(C)cc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2C)cc1 587578776 RSXWAWNORVAGGT-SQHAQQRYSA-N 469.493 5.289 10 1 JKCF COc1ccc([N+](=O)[O-])cc1-n1c(C)cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1C 587747478 OBPXWRKRQAPRQM-SPSFWMDKSA-N 488.357 5.536 10 1 JKCF CC(C)=CC[C@@H]1C(=O)C(=O)c2ccccc2[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587824570 XLSRAWSQZGQLSN-NLWZSEAUSA-N 456.355 5.104 10 1 JKCF Cc1cc(-c2csc(COc3ccccc3-c3ccccc3)n2)c(C)n1-c1ccccc1F 587922692 SIGHYVKKGDQWDF-UHFFFAOYSA-N 454.570 7.603 10 1 JKCF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2cc(Br)cc(Br)c2O)N1 962961317 ULLGUPOTZPNHTI-ZMZPIMSZSA-N 450.174 5.412 10 1 JKCF COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(C(F)(F)F)ccc12 26938180 XHBMXGZTFHERDB-UHFFFAOYSA-N 461.465 5.531 10 1 JKCF CCOC(=O)N1CCN(CCCCNc2c3ccc(Cl)cc3nc3ccc(OC)cc23)CC1 45194607 FQRPFPCGSADEPR-UHFFFAOYSA-N 471.001 5.016 10 1 JKCF O=C(Nc1ccccc1)N(Cc1cc(Br)cc(Br)c1O)c1ccccc1F 72175993 SAMWLALIQBTBKH-UHFFFAOYSA-N 494.158 6.295 10 1 JKCF COc1ccc(-c2cc(=O)n(-c3cccc(Cl)c3)c(N3CCCC3)c2/N=N/c2cccc(C)c2)cc1 103208921 FJGUPJRDHIAFBH-QNEJGDQOSA-N 499.014 7.491 10 1 JKCF CC(=O)N1C(=O)/C(=C(\Nc2ccc(CN3CCCCC3)cc2)c2ccccc2)c2cc(N)ccc21 103298084 ZZXJQWBKFNOKTD-DQSJHHFOSA-N 466.585 5.128 10 1 JKCF COc1cc(C/N=N/c2nc(O)c(CC(=O)Nc3ccc(Cl)c(Cl)c3)s2)ccc1O 169719157 CTRGZCCSIDCLOB-YYDJUVGSSA-N 467.334 5.335 10 1 JKCF Oc1c([C@H](Nc2ccc(Cl)cn2)c2ccc(Cl)c(C(F)(F)F)c2)ccc2cccnc12 202354213 SMNLKPREGGTNNA-LJQANCHMSA-N 464.274 6.863 10 1 JKCF Cc1cc(C=O)c(C)n1-c1cccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1 587342047 LHZUCCWDASZNRW-PXJZQJOASA-N 469.512 6.026 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)(c2ccc(N3CCOCC3)cc2)N1 587769407 AUBHKCNTTNXVDA-WXTAPIANSA-N 481.409 5.251 10 1 JKCF COc1ccc(C2=COc3cc(O)cc(O)c3[C@]23N[C@@H](C)Cc2cc(Br)c(F)cc23)cc1 587838254 NARLWASMHXBQHT-ZJWNCGCPSA-N 498.348 5.219 10 1 JKCF COc1cc(O)c2c(=O)c3cc(CC=C(C)C)c(O)c(O)c3oc2c1C/C=C(\C)CCC=C(C)C 59086267 IFIXCYWLTZMGQX-WOJGMQOQSA-N 478.585 6.816 10 1 JKCF CC(C)=C[C@H](O)C/C(=C\CC/C(C)=C/CC/C(C)=C/Cc1cc(C(=O)O)cc(O)c1O)C(=O)O 144063588 DSQUGJQRKXTUOK-WMIYWJABSA-N 472.578 5.520 10 1 JKCF CC(C)CCC[C@H](C)CCC[C@@H](C)CCC[C@@](C)(F)/C=C/[C@@]12O[C@@]1(C)C(=O)c1ccccc1C2=O 169360718 UGWHWCYPGVOKBI-FPZYCKAWSA-N 484.696 8.317 10 1 JKCF O=C1c2ccccc2C(=O)c2c1ccc1nc(-c3cc(O)cc(-c4ccc5c(c4)OCO5)c3)[nH]c21 586914598 XXQDOGYWCAJRLW-UHFFFAOYSA-N 460.445 5.107 10 1 JKCF Nc1ccc(Oc2ccc3nc(CSCC(=O)Nc4ccc(C(F)(F)F)cc4)[nH]c3c2)cc1 587114423 SSCKUXDBHVPPFU-UHFFFAOYSA-N 472.492 5.828 10 1 JKCF C/C(=C\[C@@H](O)[C@@]12O[C@@]1(C)C(=O)c1ccccc1C2=O)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C 169369108 ZOTFPQWWPINASM-ZIGSSZSZSA-N 482.705 7.340 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)c2ccc(Cl)cc2)(c2ccccc2O)N1 587700800 MIVVTZOGTATLRI-SHACYNPGSA-N 488.784 5.998 10 1 JKCF Cc1ccc(O)c([C@@]2(c3ccccc3Cl)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587701721 XQYSWPXSEYNHMQ-LFVRLGFBSA-N 460.774 6.082 10 1 JKCF Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(-c2ccc(OCc3ccccc3)cc2)c1 587936277 BFVRLRUDQWHXPG-UHFFFAOYSA-N 493.628 7.102 10 1 JKCF Cc1ccc(Nc2ccc(O)c3c2C(=O)c2ccccc2[C@]32NCCc3cc(C)c(F)cc32)cc1 962378524 SVAKPQCBNRAOPW-SSEXGKCCSA-N 464.540 5.874 10 1 JKCF CCc1nc2c(C)cc(C)nc2n1Cc1ccc(N([C@@H](C)CC)[C@H](C(=O)O)c2ccccc2)cc1 36176237 HQGWRSPBVAUTID-IDISGSTGSA-N 470.617 6.090 10 1 JKCF O=C(/N=N/c1c2[nH]c3ccccc3nc-2c2ccccc12)c1cccc(I)c1 169730528 OZIQKTKRBQZOBH-CYYJNZCTSA-N 476.277 6.350 10 1 JKCF Nc1ccc(Oc2ccc3nc(CCC[S@](=O)c4ccc(Br)cc4)[nH]c3c2)cc1 586961877 YOLLMJUGHMAKQV-LJAQVGFWSA-N 470.392 5.440 10 1 JKCF Nc1ccc(Oc2ccc3nc(C[S@](=O)C(c4ccccc4)c4ccccc4)[nH]c3c2)cc1 586961975 ZZVSZHXCMLPWEN-XIFFEERXSA-N 453.567 5.976 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3ccc(Oc4ccc(N)cc4)cc3[nH]1)[C@@H]1CC=C[C@@H]21 587275727 GCSXDMDDMKSGCN-FHAGJXEFSA-N 453.502 5.981 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)c2ccccc2)(c2ccccc2O)N1 587834910 UKCVAPFAUKTXRW-OYLFLEFRSA-N 454.339 5.345 10 1 JKCF COC(=O)[C@H](C)c1ccc(-c2ccc(NCc3cc(CN4CCCCC4)ccc3O)cc2)c(F)c1 1911570459 IYCUEOFZNWEKQI-HXUWFJFHSA-N 476.592 6.073 10 1 JKCF Oc1ccc(C=Cc2cc(O)c3c(c2)O[C@@H](c2ccc(O)c(O)c2)[C@@H]3c2cc(O)cc(O)c2)cc1 2356670160 BNYFXWWTCAXKNW-IAPPQJPRSA-N 470.477 5.356 10 1 JKCF COC(=O)c1c(O)ccc2c1c1c(n2Cc2ccc(Cl)cc2Cl)C(=O)c2ccccc2C1=O 1663095 UVPWTMNAJSBHIE-UHFFFAOYSA-N 480.303 5.264 10 1 JKCF Cn1c2c3ccccc3nc-2c(-c2c3nc4ccccc4c-3n(C)c3ccccc23)c2ccccc21 13377779 GPXBTNAIIIXHOX-UHFFFAOYSA-N 462.556 7.643 10 1 JKCF biogenic CCCN1CCN(c2ccc(C3=C[C@]4(CCc5cc(O)ccc54)c4ccc(O)cc43)cc2)CC1 13587761 AIZGKJBPSPHWDX-PMERELPUSA-N 452.598 5.307 10 1 JKCF O=C(c1ccccc1)c1ccccc1Nc1nc(Nc2ccc(Cl)c(Cl)c2)ncc1[N+](=O)[O-] 64479854 LOFWKRHVMDOJOK-UHFFFAOYSA-N 480.311 6.410 10 1 JKCF CCN(CC)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1 95589485 LNBDEDDXCNVFLK-UHFFFAOYSA-N 492.563 5.823 10 1 JKCF FC(F)(F)c1cc(C(F)(F)F)c2[nH]c([C@H]3Nc4ccc(Cl)cc4[C@H]4C=CC[C@H]43)nc2c1 587077976 DKXDIPTYTUSNFK-JKDFXYPNSA-N 457.805 7.080 10 1 JKCF COC(=O)c1cc(Br)c2[nH]c([C@@H]3Nc4c(C)cc([N+](=O)[O-])cc4[C@@H]4C=CC[C@@H]43)nc2c1 587271460 CGBFZQDKNBLXRX-BIENJYKASA-N 483.322 5.155 10 1 JKCF COc1cccc(-c2cc(-c3sc(NC(C)=O)c(C(=O)O)c3C)nc3c2oc2ccccc23)c1 587364614 FRKCKKPYVUKCTP-UHFFFAOYSA-N 472.522 6.350 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(Br)cc(OC(F)(F)F)c2O)N1 587718248 HVDIOFAQPJCOMX-MLXNANBUSA-N 499.096 5.579 10 1 JKCF COc1ccc(O)c([C@]2(CC(=O)c3ccccc3)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587805442 FEYRZJXVGTYYFW-SGANQWHYSA-N 484.365 5.353 10 1 JKCF COc1ccc(C[C@@]2(c3ccc(O)cc3O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587805899 GOZXVMJKSRJSEZ-SHACYNPGSA-N 472.354 5.029 10 1 JKCF COc1ccc(C2=C[C@@]3(N[C@@H](C)Cc4cc(Br)c(F)cc43)c3c(O)cc(O)cc3O2)cc1 587837128 CXSHQSYIEPBZTE-CANCMXDXSA-N 498.348 5.219 10 1 JKCF COc1cc(O)c2c(c1)OC(c1ccccc1)=C[C@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 587839309 RDASSDFDOXZOED-HWRSSNJWSA-N 482.349 5.514 10 1 JKCF CC(C)Oc1cc(-n2c(CCC(=O)O)ccc2-c2ccc(Cl)cc2)c(Cl)cc1Cl 587943283 UECMNDXZXBHWBZ-UHFFFAOYSA-N 452.765 6.909 10 1 JKCF CN1CCc2c(Br)cccc2[C@H]1c1c(C(F)(F)F)ccc(Br)c1O 963289228 JYPRJTOVRNUBCO-HNNXBMFYSA-N 465.107 5.513 10 1 JKCF COc1cccc(NC(=S)N2N=C(c3ccc4ccccc4c3O)C[C@H]2c2ccccc2OC)c1 1857605119 CDLOQMXOKWBPPT-VWLOTQADSA-N 483.593 6.111 10 1 JKCF CCCCNC(=O)[C@]1(CC)OC(=O)c2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2C1CCCCC1 40915003 OQXGMHIZEGXLLC-SSEXGKCCSA-N 499.611 5.165 10 1 JKCF Cc1ccc([C@@H](Nc2ccc(Nc3ccnc4cc(Cl)ccc34)cc2)c2nnnn2C(C)(C)C)cc1 96915661 PLCMXVULKGEYMQ-AREMUKBSSA-N 498.034 6.883 10 1 JKCF Cc1cc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C3(C)CCOCC3)cc2)ccn1 166296852 QPGMNGYTRCAEGV-UHFFFAOYSA-N 485.005 5.143 10 1 JKCF CCOc1cc(C/N=N/c2nc(O)c(CC(=O)O)s2)ccc1OCc1ccccc1Cl 169692246 IILPZMRGTIOHIG-WJTDDFOZSA-N 461.927 5.391 10 1 JKCF COc1cccc(NC(=S)N2N=C(c3c(O)cccc3OC)C[C@H]2c2cccc3ccccc23)c1 1772601099 HOZCXDCHWMUXMN-DEOSSOPVSA-N 483.593 6.111 10 1 JKCF CCn1c2[n+](c3cc4ccccc4cc31)[C@@H](C)C/C2=C\C=C1\N(C)c2ccc3ccccc3c2C1(C)C 13453004 UFRPUYSLZOUQAW-QFIPXVFZSA-N 484.667 7.915 10 1 JKCF Cc1ccc(OCCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)cc1 13782269 YMOQBVUGVRAWNM-LJAQVGFWSA-N 495.575 5.792 10 1 JKCF CN(C)c1ccc(CN2CC[C@H](CNC(=O)c3cc(-c4ccccc4Cl)cs3)C2)cc1 45193337 MUTDFYARUANMCX-LJQANCHMSA-N 454.039 5.386 10 1 JKCF C[C@H](CNc1ncnc2c1nc(-c1ccc(N3CCCC3)cc1)n2C[C@H]1CCCO1)c1ccccc1 82188048 JSSKGJKUUIKMEK-PXDATVDWSA-N 482.632 5.488 10 1 JKCF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1cc(C)n(-c2ccc(F)cc2)c1C 587861973 YUBWRMQDKCJXKV-UHFFFAOYSA-N 457.427 5.813 10 1 JKCF CCOc1cc(Br)cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1O 587680253 ONBYLSRXUVQKAH-XLFHBGCDSA-N 459.153 5.079 10 1 JKCF Cc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1ccc(OC(F)F)cc1 587716692 JWURBZNXBJCSOR-VERVWZFWSA-N 479.340 6.221 10 1 JKCF CC(C)c1ccc(N2N=C(c3ccccc3)/C(=C/c3ccc(-c4ccccc4C(=O)O)o3)C2=O)cc1 653836215 IZZUJMWOAXHUTE-ITYLOYPMSA-N 476.532 6.603 10 1 JKCF Cc1cc([C@@]2(C(=O)O)NCCc3cccc(-c4ccccc4)c32)c(C)n1-c1ccc(Cl)c(Cl)c1 962673171 XVMAXBMHTWCCGI-MUUNZHRXSA-N 491.418 6.542 10 1 JKCF COc1ccc(O)c([C@]2(c3ccccc3)NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)c1 963832268 MTBDIUUXOJSWPY-HKBQPEDESA-N 476.576 5.899 10 1 JKCF Oc1ccc([C@@H]2Oc3cc(O)ccc3[C@@H]3[C@H](c4ccc(O)c(O)c4)c4c(O)cc(O)cc4[C@H]23)cc1 2356688508 CDBIQJLMFVWZLB-OIIADRAWSA-N 470.477 5.067 10 1 JKCF Cc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1cc(Br)cc(C(=O)O)c1 28819009 UKVIVIFRDGRRMC-UHFFFAOYSA-N 496.788 7.146 10 1 JKCF CN(C)c1ccc(/N=N/c2ccc(C3=N/C(=C/c4ccc(OC(F)(F)F)cc4)C(=O)O3)cc2)cc1 95603516 IXAJXZFUXYJONF-DPMJQKAWSA-N 480.446 6.411 10 1 JKCF CC1=NN(c2cc(Cl)ccc2Cl)C(=O)[C@H]1/N=N/c1n[nH]c2nc3cc4ccccc4cc3cc12 103271835 HVDYLXKXAAZPSH-GRMDPGNGSA-N 488.338 6.446 10 1 JKCF C[C@]1(c2ccc(O)c(CN3CCCCCC3)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587598706 YGMRAGGHQONHRU-LEAFIULHSA-N 459.542 5.351 10 1 JKCF Cc1ccc(Cn2c(C)c([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c3ccccc32)cc1 587758764 YDJMHNOGOUULIE-SOKVYYICSA-N 477.421 6.832 10 1 JKCF O=C1/C(=C\c2cccn2Cc2ccc(Cl)cc2)c2ccccc2N1c1c(Cl)cccc1Cl 1857643657 PESMKVQUVRABNN-QNGOZBTKSA-N 479.794 7.716 10 1 JKCF Cc1noc(C)c1COc1ccc(Br)cc1-c1ccc(C)n1-c1cccc(C(=O)O)c1 40567086 XMPFSYWXMHTLKA-UHFFFAOYSA-N 481.346 6.097 10 1 JKCF Cc1ccc(C(C)(C)C)c(SC2=C(O)C[C@@](CCc3ccc(N)cc3)(c3ccccc3)OC2=O)c1 100365957 OLYLQEBDRZPYQC-PMERELPUSA-N 487.665 7.212 10 1 JKCF COc1ccc([C@@H](Nc2cc(C)c(Cl)cn2)c2ccc3cccnc3c2O)c(OC)c1OC 203771139 XBEHCOBNEHDJGX-QFIPXVFZSA-N 465.937 5.525 10 1 JKCF O=C(O)c1ccc(F)c(-c2ccc(-c3nc4ccc5c(c4[nH]3)C(=O)c3ccccc3C5=O)c(F)c2)c1 587138604 NWKKARJIVZEKND-UHFFFAOYSA-N 480.426 5.649 10 1 JKCF Cc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1ccc2ccccc2c1 587754406 YLSWALTTZHNQFW-PVPMGCCUSA-N 463.394 6.773 10 1 JKCF COc1ccc(C[C@@]2(c3ccc(OC)cc3O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587811135 VKPLRDXLSDTYTC-MQNRADLISA-N 486.381 5.332 10 1 JKCF Cc1nc(C)c(-c2nn(-c3ccc(F)cc3)cc2[C@H]2CC(c3cc(Cl)ccc3O)=NN2)s1 1857608683 ODIORYNFEXTFFY-HXUWFJFHSA-N 467.957 5.549 10 1 JKCF CC(C)=CCc1cc2c(=O)c3c(O)c4c(c(CC=C(C)C)c3oc2c(O)c1O)OC(C)(C)C=C4 13382737 JNKUQPLBKRUZAS-UHFFFAOYSA-N 462.542 6.265 10 1 JKCF biogenic Cc1nn(-c2ccc(C(C)C)cc2)c(O)c1/N=N/c1c(O)cc(S(=O)(=O)O)c2ccccc12 13864608 HRVYRHBAZCOXAS-OCOZRVBESA-N 466.519 5.531 10 1 JKCF COc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)/C(=C3\C(O)=Nc4ccccc43)S2)cc1 95555969 ZKNWVUAQSYNCBN-KXZZPGAFSA-N 480.549 5.489 10 1 JKCF CN(C)c1ccc(/C=C2\SC(=S)N(CCCNc3ccnc4cc(Cl)ccc34)C2=O)cc1 95589248 JPYNIDPPTJQYBF-HMAPJEAMSA-N 483.062 5.658 10 1 JKCF Cc1ccc(NC(=O)Cn2c(O)c(/N=N\S(=O)(=O)c3ccc(C)cc3)c3ccccc32)cc1 102278878 WXEKJQZETAOJBS-RQZHXJHFSA-N 462.531 5.075 10 1 JKCF CCN(CC)c1ccc([C@@H]2C3=C(O)C[C@H](c4ccco4)CC3=Nc3ccccc3N2C(C)=O)cc1 103902974 VVXBGUPGHZXNLK-ONOMSOESSA-N 469.585 6.696 10 1 JKCF CCCCN(CCCC)c1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(O)c1 587738448 AMHBIUPEKKNUSR-FYSMJZIKSA-N 463.435 6.324 10 1 JKCF Cc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1ccc2c(c1)OCO2 587752074 PZVYIMXDHFZLEJ-DAOPMYJZSA-N 457.343 5.348 10 1 JKCF COc1cc(O)cc(O)c1[C@]1(/C=C\c2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587805504 GEIACXHRUQWKRB-RZZQYGQPSA-N 484.365 5.499 10 1 JKCF CC(C)=CC[C@@H]1C(=O)C(=O)c2ccccc2[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587822364 KAVASHSDLLJXPN-NDGOPHNLSA-N 456.355 5.104 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc(-c4ccc(C(N)=S)c5ccccc45)n3)c2C)c1 587924373 VIFOQRFYRQSZAU-UHFFFAOYSA-N 485.703 7.394 10 1 JKCF CCCCC[C@H](CC(=O)C[C@@H](O)CC1(c2ccc(O)c(O)c2)CCCC1)c1ccc(O)c(OC)c1 2356373962 LEIMLSWFQZGYGN-HYBUGGRVSA-N 484.633 6.088 10 1 JKCF O=C1C(CCCCCc2ccccc2)C(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1 28472114 QBZJPHFDLWJYLM-UHFFFAOYSA-N 467.396 6.708 10 1 JKCF O=C(O)[C@@H](Cc1ccccc1)N1C(=O)/C(=C/c2cccc(Oc3ccccc3)c2)SC1=S 66258484 NGZSGAQUSTWNGW-NCJDQSJGSA-N 461.564 5.376 10 1 JKCF CCCN1[C@H](C)Cc2ccccc2[C@]12CCc1cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc12 963259722 UBHWKMZYOWEHPW-RCRUUEGKSA-N 475.677 5.590 10 1 JKCF Oc1cc2cc(c1O)Oc1ccc(cc1)CCc1ccc(O)c(O)c1Oc1cccc(c1)C[C@@H]2O 2356690856 NRGXSLRAQYTPFL-QHCPKHFHSA-N 472.493 5.468 10 1 JKCF CSc1nc(CO)c(CO)n1CCCc1ccc(Nc2c3ccccc3nc3ccccc23)cc1 27525461 QIQYXVWFCQPUBV-UHFFFAOYSA-N 484.625 5.667 10 1 JKCF CCCN(CCC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)cc(-c2ccc(Cl)cc2)c1O 28007397 OBXOUMPEVSVXKH-UHFFFAOYSA-N 494.466 8.280 10 1 JKCF Fc1ccc(CNc2ncnc3c2nc(-c2ccc(N4CCCC4)cc2)n3CCN2CCCCC2)cc1 82185572 JDFOYHZHSDKPAW-UHFFFAOYSA-N 499.638 5.331 10 1 JKCF Cc1ccc(-n2c(O)c3c(c2O)C2(O[C@@H]3c3ccccc3)C(=O)c3ccccc3C2=O)cc1Cl 169717941 WZLJTSSHRBYEDZ-JOCHJYFZSA-N 471.896 5.244 10 1 JKCF Cc1[nH]c(N=Nc2cccc(C(=O)O)c2)c(C)c1[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587521850 BXHHGSWPKRGAQA-HHHXNRCGSA-N 457.530 6.505 10 1 JKCF O=C1C[C@@]2(C=C3Oc4cc(O)c(O)cc4C(c4ccccc4)=C3CC2=O)Oc2c1ccc1c2CCCC1 587530233 FHBOPPVMPIQOAM-HKBQPEDESA-N 492.527 5.432 10 1 JKCF Cc1ccc([C@@]2(CC(=O)c3cccc(F)c3)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(O)c1 587727653 BZEGAAZMWCLLCI-ODCWNRFASA-N 486.356 5.792 10 1 JKCF Cc1cc(C(=O)O)ccc1-n1c(C)cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C 587749253 DATNLVHZHDAFRT-NPMABZOXSA-N 471.370 5.626 10 1 JKCF CC(C)N(CCOc1ccc([C@@H](c2c(O)ccc3ccccc23)N2CCC(O)CC2)cc1)C(C)C 72178792 HUOYOCTYGJBZAA-PMERELPUSA-N 476.661 5.589 10 1 JKCF Cc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)n1-c1ccc(N(C)C)cc1 587578129 QIPDCUPQKXZLFD-LBNVMWSVSA-N 454.526 5.569 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(-c3ccccc3C(F)(F)F)c2O)N1 587712039 NDAQPMUIVDAGGR-XUSGNXJCSA-N 480.299 6.603 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)c2ccc(F)cc2)(c2ccccc2O)N1 587727107 ALBCTHVSYYZKJF-LFPIHBKWSA-N 472.329 5.484 10 1 JKCF CSc1ccc(-c2ccc(C)n2-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)cc1 587939541 CLAQFGZADZDGRH-UHFFFAOYSA-N 451.633 8.442 10 1 JKCF CC(C)(C)c1cc([C@@]2(c3ccccc3)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c(O)cc1O 963001714 ZVYGFHXEKWKYMW-NIYFSFCBSA-N 487.930 5.218 10 1 JKCF CCN(C)c1ccc([C@@]2(C)c3c(C)cccc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)cc1 963852731 DRJKGWLSJYDBNO-AMGIVPHBSA-N 452.595 5.351 10 1 JKCF NCc1ccc(-c2ccc(C(=O)N3N=C(c4cccnc4)C[C@H]3c3c(O)cccc3F)s2)cc1 71341619 ZJALCVRKJKBJOP-NRFANRHFSA-N 472.545 5.105 10 1 JKCF Oc1c2cccc1CN=C1C=CN(CCCCCN3C=CC(=NC2)c2ccccc23)c2ccccc21 377845843 YEKRVSVKCATFJH-UHFFFAOYSA-N 474.608 6.222 10 1 JKCF Nc1ccc(Oc2ccc3[nH]c(-c4cc5cc(Br)c(O)cc5oc4=O)nc3c2)cc1 586999836 IUZRDYQMTPHOAB-UHFFFAOYSA-N 464.275 5.179 10 1 JKCF C[C@]1(c2ccc3c(c2)[C@@H]2C=CC[C@@H]2[C@H](C(=O)O)N3)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587347870 QLDYFEKTOPNLND-OKWVYMEPSA-N 485.511 5.344 10 1 JKCF Cc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1ccc(OCC(=O)O)cc1 587749758 FFMKQVPQAMTOKQ-RZFZLAGVSA-N 487.369 5.083 10 1 JKCF COc1ccccc1C[C@]1(c2ccc(O)cc2O)N[C@H](C)Cc2ccc(F)c(Br)c21 587807067 JSLMQWLHRLCRJS-JBEBIEQOSA-N 472.354 5.029 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CSC2CCCCC2)(c2ccc(O)cc2O)N1 587842428 DUISKNSBJVZGTI-PSLXWICFSA-N 480.443 5.843 10 1 JKCF C[C@H](NC(=O)Nc1ccon1)c1ccc(O[C@H]2CCN(c3ccc(OCC4CC4)cc3)C2)cc1 1772612953 ZLGNVQNULMLKMH-UUOWRZLLSA-N 462.550 5.004 10 1 JKCF Oc1ccc(CNC2(c3ccccc3F)CCCC2)cc1CN1CCN(c2ccccc2)CC1 473107202 IBCLYUBNEYZHQF-UHFFFAOYSA-N 459.609 5.413 10 1 JKCF CCCCOc1cc2[nH]c(-c3ccc(N=Nc4ccc(N(C)C)cc4)cc3)nc2cc1Br 587195346 HNEARMOMFIEWJZ-UHFFFAOYSA-N 492.421 7.653 10 1 JKCF CCOc1cc(Br)cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1O 587680251 ONBYLSRXUVQKAH-HUTHGQBESA-N 459.153 5.079 10 1 JKCF Cn1cc(/C=C2/C(=O)Nc3ccccc32)c2cc(Nc3nccc(-c4ccc(Cl)cc4)n3)ccc21 653836239 QLNWHUKZRAWJTQ-OEAKJJBVSA-N 477.955 6.525 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cc(Br)cc(Cl)c3[nH]1)[C@@H]1CC=C[C@H]21 587272534 URNCIWWBWPJGKV-JCGVRSQUSA-N 459.731 6.022 10 1 JKCF Oc1cc(O)cc(/C=C/c2ccc3c(c2)O[C@@H]2c4cc(O)c(O)cc4-c4c(O)cc(O)cc4[C@H]2O3)c1 95910037 DWARHOLOHNYUGA-DPBCGFEQSA-N 484.460 5.325 10 1 JKCF biogenic,in-vitro Cc1cc(C(=O)O)ccc1-c1ccc(-c2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)c(F)c1 587144051 FRIPPMWXJRUTAR-UHFFFAOYSA-N 476.463 5.818 10 1 JKCF Cc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n1-c1ccccc1Br 587501320 IGMWKUJABZTCKT-DEOSSOPVSA-N 450.376 6.442 10 1 JKCF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2OC12CCN(c1ccc(OC(F)(F)F)cc1)CC2 587557988 UJZAEUJOAWDTLG-NRFANRHFSA-N 471.431 5.292 10 1 JKCF Cc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)n1-c1ccc(N(C)C)cc1 587578132 QIPDCUPQKXZLFD-LEAFIULHSA-N 454.526 5.569 10 1 JKCF Cc1c([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc2n1Cc1ccc(Cl)cc1 587694341 GOVMOYAHBLMURJ-PVPMGCCUSA-N 497.839 7.177 10 1 JKCF CCCNc1cc(OCC)c(Br)cc1-n1c(CCC(=O)O)ccc1-c1cccs1 587938097 ZXZATFNVTZWCEU-UHFFFAOYSA-N 477.424 6.206 10 1 JKCF CC(=O)c1ccc2c(c1)[C@](C)(c1ccc3ccccc3c1O)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962633278 UYEIWGDHHDGPND-FIPFOOKPSA-N 475.541 5.258 10 1 JKCF Cc1cc([C@@]2(C(F)(F)F)NCCc3c(Cl)cc(Cl)cc32)c(C)n1-c1ccc([N+](=O)[O-])cc1 963115214 VECLFYULACKLHO-OAQYLSRUSA-N 484.305 6.261 10 1 JKCF CC(=O)N[C@@H](C)c1nc(-c2ccc(OCCN3c4ccccc4Oc4ccccc43)cc2)no1 1772614116 FBUFIVDJQRSOFP-KRWDZBQOSA-N 456.502 5.257 10 1 JKCF Oc1cc(O)cc([C@H]2c3c(/C=C/c4ccc(O)c(O)c4)cc(O)cc3O[C@H]2c2ccc(O)c(O)c2)c1 5758823 MTYSFTYBAMMIGE-FMRPUCQZSA-N 486.476 5.062 10 1 JKCF CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)cc(-c2ccc(OC)cc2)c1O 28090655 RIRHEGCFQWRWOM-UHFFFAOYSA-N 461.993 6.855 10 1 JKCF O=C(O)c1cccc(-c2ccc(/C=C3\SC(=S)N(c4cccc(C(F)(F)F)c4)C3=O)o2)c1O 66099736 HXBCDUJIXPJNDO-YVLHZVERSA-N 491.468 5.775 10 1 JKCF COc1ccc(Oc2ccc3c(NCCCNCc4cccc(OC)c4O)ccnc3c2)cc1 72124997 ZNPXRAIQHVQTFF-UHFFFAOYSA-N 459.546 5.342 10 1 JKCF COc1ccc(N(C)Cc2nc3cc(C(F)(F)F)ccc3nc2-c2ccccc2)cc1OC 103266357 SOYHNMAPJQRKIK-UHFFFAOYSA-N 453.464 5.969 10 1 JKCF CCOc1cc(C/N=N/c2nc(O)c(CC(=O)O)s2)ccc1OCc1ccc(Cl)cc1 169692255 XNVBSMTZOGSSKB-WJTDDFOZSA-N 461.927 5.391 10 1 JKCF O=C(C(=O)c1ccc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cc1)c1ccccc1 586990725 FVHBVRIEHZWNKU-UHFFFAOYSA-N 455.469 5.884 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2cnn(-c3ccccc3)c2)(c2ccccc2O)N1 587762820 GITQFJLJHUXLJT-IVCQMTBJSA-N 478.365 5.306 10 1 JKCF c1ccc2c(NCCCCCCCCNc3c4ccccc4nc4ccccc34)c3ccccc3nc2c1 5208885 NEAXIRVWYPBDID-UHFFFAOYSA-N 498.674 8.954 10 1 JKCF CCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)c(OC)c1 26935441 YXUVLXHTGWVBND-UHFFFAOYSA-N 466.519 5.200 10 1 JKCF O=C1c2ccccc2C(=O)c2c1ccc1nc(/C(=C\c3ccc(F)cc3)c3cccs3)[nH]c21 587164714 VPUGENKWXKYFQZ-ZHZULCJRSA-N 450.494 6.128 10 1 JKCF Cc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1ccc(OC(F)F)cc1 587719408 QRVRFGQDHGBWQN-IPQOISQHSA-N 479.340 6.221 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1cc3ccccc3cc1Oc1cc(O)cc(O)c12 587838437 BHPDHAAYEDRJKD-WHDAMIPWSA-N 492.344 6.084 10 1 JKCF O=C(O)CCc1ccc(-c2ccccc2)n1-c1cccc(-c2ccc(OCc3ccccc3)cc2)c1 587938468 YDIHVEWTNUPOGD-UHFFFAOYSA-N 473.572 7.408 10 1 JKCF OCCC/C(=C(\c1ccc(O)cc1)c1ccc(N2CCN(C3CCCC3)CC2)cc1)c1ccccc1 1857563077 YCARDQUONJBFCC-QNEJGDQOSA-N 482.668 6.188 10 1 JKCF CC(C)N1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc([N+](=O)[O-])cc3)cc2)CC1 1857568405 PEZPLDRXFBKRRB-QVIHXGFCSA-N 485.628 5.857 10 1 JKCF COc1ccc(N2CCN(c3nc(N)cc(Nc4cc(C(C)(C)C)ccc4C)n3)CC2(C)C)cc1 45338793 GDEWOODTVBOLDT-UHFFFAOYSA-N 474.653 5.522 10 1 JKCF Cc1cc(O)c(C2=NN(c3ccc(S(N)(=O)=O)cc3)[C@H](c3ccccc3Cl)C2)c(C)c1Cl 73199595 GLHKDLWFKFWBQI-FQEVSTJZSA-N 490.412 5.319 10 1 JKCF O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2cccc(OCCc3ccccc3)c2)SC1=S 96929613 COKLNRAWAZVZIG-ZYQWFHRISA-N 489.618 5.205 10 1 JKCF O=C(O)c1cc(/N=N\c2ccc(-c3ccc(/N=N\c4ccc(O)c(C(=O)O)c4)cc3)cc2)ccc1O 100024607 XFFSCOOTVXBLCK-ZUELCTOOSA-N 482.452 6.992 10 1 JKCF CCCc1c(O)ccc2c1O[C@@H](c1c(C)n(Cc3ccccc3Cl)c3ccccc13)CC2=O 587461478 KLRMNVVCDZNYHK-AREMUKBSSA-N 459.973 7.016 10 1 JKCF Cc1ccc(Cn2c(C)c([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c3ccccc32)cc1 587758767 YDJMHNOGOUULIE-XGCWNURASA-N 477.421 6.832 10 1 JKCF COc1ccc(C2=NN(C(C)=O)[C@@H](c3ccc(N4CCC(Cc5ccccc5)CC4)cc3)C2)cc1OC 1857595054 IXJVMRAZMGPUJK-GDLZYMKVSA-N 497.639 5.861 10 1 JKCF CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)cc(-c2ccc(C(F)(F)F)cc2)c1O 28009200 KAVCTRYFWOUUQO-UHFFFAOYSA-N 499.964 7.865 10 1 JKCF CC1(C)CCC(C)(C)c2cc(C(c3ccc4cc(C(=O)O)ccc4c3)=S3CCSCC3)ccc21 28648313 NYDDPYLNYPFEEI-UHFFFAOYSA-N 490.734 7.472 10 1 JKCF CCCCn1nc(C(C)(C)C)s/c1=N\C(=O)c1cc(C(F)(F)F)ccc1/N=N/C(C)(C)C 113479747 UQARRUCEGYKRGW-FVLDVUFWSA-N 469.577 6.684 10 1 JKCF CCCc1c(O)ccc2c1O[C@@]1(C=C3Oc4cc(O)c(O)cc4C(c4ccccc4)=C3CC1=O)CC2=O 587493746 VPAXFDLVAIVMCQ-SSEXGKCCSA-N 496.515 5.211 10 1 JKCF COc1c(O)cc2c(c1Oc1ccc(CCc3cccc(O)c3)cc1)-c1ccc(O)c(O)c1CC2 13462346 JSEAMXIJTWIKQR-UHFFFAOYSA-N 470.521 5.861 10 1 JKCF biogenic O=C(O)c1cc2oc3c(Oc4ccc(-c5ccc(O)c(O)c5)cc4O)cc(O)cc3c2cc1O 28971724 VRTKLDOVWDISRQ-UHFFFAOYSA-N 460.394 5.272 10 1 JKCF biogenic CCCC[C@@H]1CC[C@](CCc2cc(CNC)c(O)c(OC3CCCC3)c2)(OC(C)=O)C[C@H]1O 85627545 GTCPZWOWICNBTE-DBTWGZIYSA-N 461.643 5.019 10 1 JKCF biogenic,in-vitro COc1ccc2c(c1)C(C)=CC(C)(C)N2Cc1cn(Cc2cc3cc(OC)ccc3nc2Cl)nn1 299858227 DLBXFHBLTZGASK-UHFFFAOYSA-N 490.007 5.747 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2cnn(-c3ccccc3)c2)(c2cc(F)ccc2O)N1 587730840 LAXSZQIABNKZPW-BZQUYTCOSA-N 496.355 5.445 10 1 JKCF COc1ccc(N2CCN(C[C@H](OC(=O)c3cccc(C(F)(F)F)c3)c3ccccc3)CC2)cc1 1857755134 JHXJCCQELWEFDS-VWLOTQADSA-N 484.518 5.434 10 1 JKCF Cc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1cccc(S(C)(=O)=O)c1 28822619 HADQYKDTRJVAEB-UHFFFAOYSA-N 451.975 6.089 10 1 JKCF COc1cc(-c2ccc(-c3ccc(/N=N/c4ccccn4)c(OC)c3)o2)ccc1/N=N/c1ccccn1 29129725 QAXFLYCTFDSUAQ-FMWAKIAMSA-N 490.523 8.252 10 1 JKCF CC[C@H](C)Cn1c(-c2ccc(N3CCCC3)cc2)nc2c(NCc3cccc(F)c3)ncnc21 82181548 BMGWXSMVXAINQQ-IBGZPJMESA-N 458.585 5.891 10 1 JKCF CCN(CC)c1ccc(CN(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 95587911 HCKDGPMOANNHMJ-UHFFFAOYSA-N 491.484 6.539 10 1 JKCF Nc1c(/N=N/c2ccc(-c3ccccc3Oc3ccccc3)nc2)cc(S(=O)(=O)O)c2ccccc12 223758779 JYAUCOJVXCDLQT-NVQSTNCTSA-N 496.548 6.938 10 1 JKCF CCCc1c(O)ccc2c1O[C@@H](c1c(C)n(CC(=O)N3CCCC[C@@H]3C)c3ccccc13)CC2=O 587482365 ZSDOZPFEJWSFJY-HFJWLAOPSA-N 474.601 5.715 10 1 JKCF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(c1ccc(Cl)cc1)c1ccc(O)c(O)c1 587543330 BINDAZMXRQGXMC-BVAGGSTKSA-N 460.869 5.362 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(Cl)c(I)c2O)N1 587738839 RAVJDFAIMRQFPP-ZIDLFYJRSA-N 496.545 5.175 10 1 JKCF O=C1N[C@](c2ccc(N3CCNCC3)cc2)(c2ccsc2)CC(O)=C1Sc1ccccc1Cl 1857612467 NSIAPKRSRWWHDI-RUZDIDTESA-N 498.073 5.137 10 1 JKCF CC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)Oc1c(cc(O)c(O)c1CC=C(C)C)O2 15251979 QNAGATQUKNWGFB-UHFFFAOYSA-N 480.557 6.360 10 1 JKCF biogenic,in-vitro CCOC(=O)[C@@]1(C(C)=O)[C@H](c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2cccc(OC)c2)cc1 40403098 MOQAWLMPEZTUFL-ZADOVNOBSA-N 486.572 5.629 10 1 JKCF O=C1c2ccccc2C(=O)c2c1ccc1nc([C@@H](Oc3ccc(F)cc3Cl)c3ccccc3)[nH]c21 587159642 RPXLFMGUXPRNKQ-MHZLTWQESA-N 482.898 6.299 10 1 JKCF Cc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1ccc2c(c1)CCC2 587753911 XCGXHZUECIXVLC-HWRSSNJWSA-N 453.399 6.108 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(O)c(CN3CCCCCC3)c2)N1 587766482 NLCIOSSYJITEDY-VOIUYBSRSA-N 461.419 5.468 10 1 JKCF CCCN1[C@H](C)Cc2ccccc2[C@]12c1cc(Br)ccc1Oc1cc(O)cc(O)c12 963232483 SPWVOSJEBQEVEB-SGANQWHYSA-N 466.375 5.915 10 1 JKCF Cc1nc(-c2ccc(OC(F)(F)F)cc2)sc1-c1nc2ccc(Oc3ccc(N)cc3)cc2[nH]1 587121624 HVBJWACQOCZCIK-UHFFFAOYSA-N 482.487 6.935 10 1 JKCF Cc1ccccc1CC(=O)Nc1ccc(-c2nc3ccc(Oc4ccc(N)cc4)cc3[nH]2)c(O)c1 587239946 CKLBOYXQGSMDBQ-UHFFFAOYSA-N 464.525 5.800 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2cnn(-c3ccccc3)c2)(c2cc(F)ccc2O)N1 587734210 UGEDZSRQZCGIEK-SGANQWHYSA-N 496.355 5.445 10 1 JKCF COc1cc(O)cc(O)c1[C@]1(/C=C/c2ccccc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587805501 GEIACXHRUQWKRB-KUYNZPBFSA-N 484.365 5.499 10 1 JKCF COc1cc(O)c([C@]2(Cc3ccccc3)N[C@H](C)Cc3ccc(F)c(Br)c32)c(OC)c1 587808522 QLCLIEPSHPTFCA-SGANQWHYSA-N 486.381 5.332 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)(c2cc(C(C)(C)C)c(O)cc2O)N1 587820491 DMNUAFSWDWBSDL-QWXGXRTQSA-N 484.409 6.123 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)c2ccccc2)(c2ccccc2O)N1 587834063 QLRZZTXZXPIONU-MYYSRTQBSA-N 454.339 5.345 10 1 JKCF COC(=O)[C@H](C)c1ccc(-c2ccc(NCc3cccc(CN4CCCCC4)c3O)cc2)c(F)c1 1911586925 HNHRZJNXFKZADM-HXUWFJFHSA-N 476.592 6.073 10 1 JKCF Nc1n[nH]c(/N=N/c2c(O)ccc3ccccc23)c1/N=N/c1ccc(/N=N/c2ccccc2)cc1 45318495 SPAHPJBNTGSNMH-HUJTUVDHSA-N 461.489 8.097 10 1 JKCF CN1c2ccccc2C(=S)N2CCc3c(n(C(=O)c4ccc(Cl)cc4)c4ccccc34)[C@H]21 95555583 SLQYDRKQBWGIPB-DEOSSOPVSA-N 457.986 5.665 10 1 JKCF CN(C)c1ccc(N=Nc2ccc(-c3nc4ncc(Br)c(Cl)c4[nH]3)cc2)cc1 587195745 LUJZZJAPDAWBHC-UHFFFAOYSA-N 455.747 6.522 10 1 JKCF CC(C)COc1cc2[nH]c(-c3ccc(N=Nc4ccc(N(C)C)cc4)cc3)nc2cc1Br 587196353 SYSCCMWQKFRFJR-UHFFFAOYSA-N 492.421 7.509 10 1 JKCF COc1cccc(-c2cc(-c3ccc4c(c3)[C@@H]3C=CC[C@H]3[C@H](C(=O)O)N4)nc3c2oc2ccccc23)c1 587362786 KEKFGESEEAOJOA-GVNDJSPXSA-N 488.543 6.862 10 1 JKCF Cc1c([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccc2n1Cc1ccc(Cl)cc1 587695762 JLSVWAKEQGAJJO-HAWMADMCSA-N 497.839 7.177 10 1 JKCF CNc1cccc2c1C(=O)c1ccccc1[C@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 587743216 NVLLLOCHSTVPOK-RZFZLAGVSA-N 451.339 5.000 10 1 JKCF COc1ccccc1NC(=S)N1N=C(c2ccc(O)c(C)c2)C[C@H]1c1c(Cl)cccc1Cl 28653380 FIUZVDREGCVCRT-FQEVSTJZSA-N 486.424 6.564 10 1 JKCF COc1cccc(COc2ccc(Br)cc2-c2ccc(C)n2-c2cccc(C(=O)O)c2)c1 40762317 HOTFLEFSAIFBMG-UHFFFAOYSA-N 492.369 6.501 10 1 JKCF N[C@@H]1N=C(c2ccccc2Cl)C=C(c2ccc(Nc3c4ccccc4nc4ccccc34)cc2)O1 84740460 FKMCQEKVXZFOIV-GDLZYMKVSA-N 476.967 6.888 10 1 JKCF Cc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1ccccc1Br 587676494 DWNUOTLBKZIIOF-VERVWZFWSA-N 492.230 6.382 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](/C=C/c2ccc(N(C)C)cc2)(c2ccc(N)cc2)N1 587755865 PUKHPOORDJLCSN-BIVQQNSUSA-N 480.425 5.728 10 1 JKCF COc1cc(O)c2c(c1)O[C@H](c1ccccc1)C[C@@]21N[C@H](C)Cc2cc(Br)c(F)cc21 587835383 WGPIANAJRRIZTE-CKMSVJFGSA-N 484.365 5.604 10 1 JKCF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1cc(C)n(-c2ccccc2)c1C 587865637 FBERCQFQOLTCJZ-UHFFFAOYSA-N 453.464 6.064 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc(-c4ccc(S(C)(=O)=O)cc4)n3)c2C)c1 587924462 ZLZNLJJJIBPHPF-UHFFFAOYSA-N 454.642 6.010 10 1 JKCF CCOC(=O)N1CCN(C(=O)Nc2ccc(Nc3c4ccccc4nc4ccccc34)cc2)CC1 26840506 HAWUOFBMZAVKLS-UHFFFAOYSA-N 469.545 5.438 10 1 JKCF CN(C)c1ccc([C@@H](CNCCc2ccc(C(F)(F)F)cc2)N2CCN(c3ccccc3)CC2)cc1 28523411 CWEGVQWABQKZJQ-MUUNZHRXSA-N 496.621 5.467 10 1 JKCF CC1(C)CCC[C@]2(C)c3cc(O)c(O)cc3-c3nc4ccc(O)c5c4c(c3[C@H]12)-c1ccccc1C5=O 586990641 HMRDLSJJOWBCSL-BVRKHOPBSA-N 477.560 6.795 10 1 JKCF COc1ccc(-c2cc(=O)n(-c3cccc(Cl)c3)c(N3CCCC3)c2/N=N/c2ccccc2C)cc1 103208926 KYLIYSBHQTWVTG-QNEJGDQOSA-N 499.014 7.491 10 1 JKCF C1=CC=C2NCCc3cccc(c3)CC/N=C3\C=CC=CC=C3NCCCCCC/N=C\2C=C1 104585151 HQCKIMXQBSJQEB-VPROMNBDSA-N 452.646 5.427 10 1 JKCF CC(C)N1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(NC(=N)N)cc3)cc2)CC1 1857571516 PTEYAXRKTLQHNX-FLWNBWAVSA-N 497.687 5.254 10 1 JKCF COc1cccc(CCc2ccc(Oc3cc(CCc4cccc(O)c4O)ccc3O)cc2)c1 14649962 KMUYTJGNZJFKRW-UHFFFAOYSA-N 456.538 6.175 10 1 JKCF biogenic c1cc(N2CCCCC2)ccc1CNC[C@H]1CCC[C@H](CNCc2ccc(N3CCCCC3)cc2)C1 95589268 WBBSVFZJQMADCC-KYJUHHDHSA-N 488.764 6.353 10 1 JKCF O=C1/C(=C\c2ccc(O)cc2)N=C(c2ccccc2)N1c1ccc2oc(-c3ccccc3)cc(=O)c2c1 103197237 FWXQJJFYMYPPOX-YZSQISJMSA-N 484.511 6.000 10 1 JKCF O=C(CNC(=O)C(c1ccccc1)c1ccccc1)/N=N/c1c(O)[nH]c2ccc(Br)cc12 103977547 BSLNYKZPJRAKCH-ZQHSETAFSA-N 491.345 5.195 10 1 JKCF Cc1nc(-c2ccc(Cl)cc2)sc1-c1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O 587013976 FDPKROKWGGCWNF-UHFFFAOYSA-N 455.926 6.091 10 1 JKCF CC1(C)[C@H](/C=C(/Cl)c2ccc(Cl)cc2)[C@H]1c1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O 587071065 JBGOMFLDBGVFDI-YDVOYQPHSA-N 487.386 7.011 10 1 JKCF Cc1ccc2c3c(c4c(nc13)-c1cc(O)c(O)cc1[C@@]1(C)CCCC(C)(C)[C@@H]41)-c1ccccc1C2=O 587101213 KRGGYPBWUAFEEQ-XLJNKUFUSA-N 475.588 7.398 10 1 JKCF C[C@]12CC[C@@H]3c4ccc(O)c(O)c4CC[C@H]3[C@@H]1CC[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 587533316 PJVZMYJCRNIVGG-HDNYFFBGSA-N 458.598 6.237 10 1 JKCF COc1ccccc1C[C@@]1(c2ccc(O)cc2O)N[C@@H](C)Cc2cc(Br)c(F)cc21 587808993 PHWZCOGKKMZSKO-BSEYFRJRSA-N 472.354 5.029 10 1 JKCF COC(=O)c1ccc(-n2c(-c3ccc(F)cc3)cc3c2CC(C)(C)CC3=O)c(O[C@H]2CCOC2)c1 587924802 JYUSWIOJSXPMGR-FQEVSTJZSA-N 477.532 5.393 10 1 JKCF Cc1nn(-c2ccccc2Cl)c(O)c1/N=N/c1c(O)cc(S(=O)(=O)O)c2ccccc12 13864595 IVNOBROKVVPWSS-GHVJWSGMSA-N 458.883 5.061 10 1 JKCF COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)c2c1 95573100 AGAZBBSBRZRTAP-UHFFFAOYSA-N 460.965 5.462 10 1 JKCF CC(=O)N[C@H](Cc1nc2ccc(Oc3ccc(N)cc3)cc2[nH]1)c1ccc(Br)cc1 586985611 QEOMWQHSYMQQBB-OAQYLSRUSA-N 465.351 5.120 10 1 JKCF CCOC(=O)c1ccc(-n2c(C)cc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2C)cc1 587576740 KJONUJLOTUBWLH-LEAFIULHSA-N 483.520 5.679 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc3c4c(c2)C(C)(C)CCN4CCC3(C)C)N1 587789062 BLTJEQBITMFAFC-WNSKOXEYSA-N 471.458 6.381 10 1 JKCF COc1ccc([C@]2(C3C(=O)c4ccccc4C3=O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587804651 BOQVVEPAYGFTIN-PTFIGZPYSA-N 494.360 5.070 10 1 JKCF CC1CCN([C@@H](c2cccc3ccccc23)c2c(O)ccc3cc(Br)ccc23)CC1 653708474 MWNPEHHOFOXEBN-MHZLTWQESA-N 460.415 7.282 10 1 JKCF Cn1cccc1CN1CCc2sccc2[C@]1(C)c1ccc(N2CCOCC2)c(Br)c1 962373511 MSJFLWWWFZVMNH-DEOSSOPVSA-N 486.479 5.008 10 1 JKCF CN(C)c1ccc([C@@]2(CCCCC(=O)O)NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)cc1 962951295 FVPFRCFZTXLAII-AREMUKBSSA-N 490.566 5.311 10 1 JKCF C[C@H]1N=C(c2ccccc2Cl)c2c(/N=N\c3ccc(O)c4ccccc34)cccc2NC1=O 29125563 ZYKDWJUSPMNVRZ-HHTGOCALSA-N 454.917 6.792 10 1 JKCF COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(O)c(CN4CC5CCC(CC5)C4)c3)c2c1 45211203 DDAHAABOVRCQJD-UHFFFAOYSA-N 488.031 7.121 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cc(Br)cc([N+](=O)[O-])c3[nH]1)[C@@H]1CC=C[C@@H]21 587272465 TXYAYXKUGWSILC-VFVRVIDISA-N 470.283 5.277 10 1 JKCF CCNc1ccc(NCC)c2c1C(=O)c1ccccc1[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 587511342 JYQCVEXRWCKWMH-PMERELPUSA-N 466.581 5.882 10 1 JKCF CCOc1ccc(-n2c(C)cc([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c2C)cc1 587750645 JHXSDAACMQBKGZ-LFPIHBKWSA-N 457.387 6.018 10 1 JKCF CC1(C)CC(=O)c2cc(-c3ccc(F)cc3)n(-c3cccc(Br)c3[N+](=O)[O-])c2C1 587937680 VNQZVQQXUCTHSA-UHFFFAOYSA-N 457.299 6.109 10 1 JKCF COc1cc2c(cc1OC)[C@]1(C[C@H](C)Cc3c1cc(C)n3-c1cccc(Cl)c1)N(C)[C@@H](C)C2 962622099 JBJCSRMMQQGWAY-YAHRNXAISA-N 465.037 6.159 10 1 JKCF COc1ccc(C2=NN(c3nc(-c4ccc(OC)cc4)cs3)[C@@H](c3ccccc3O)C2)cc1 1857579078 BFVUUXROSWZXNO-XMMPIXPASA-N 457.555 5.889 10 1 JKCF CC(C)Cn1c2ccc(C(=O)c3cccs3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3 29125924 LQJWIHDIHIPJGC-UHFFFAOYSA-N 494.620 5.486 10 1 JKCF CCOC(=O)[C@]1(C(C)=O)[C@@H](c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2ccc(C)cc2)cc1 40394218 LLDMVONPUCWKNG-VPHKQAPASA-N 470.573 5.929 10 1 JKCF O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1ccc(CCc2ccc(O)c(O)c2)cc1 45298469 MSMQHCNIVJOKRR-UHFFFAOYSA-N 497.161 6.297 10 1 JKCF COc1ccc([C@H]2/C=C/CN(Cc3ccc(N(C)C)cc3)[C@@H](C)C(=O)N2Cc2ccc(F)cc2)cc1 59807858 HBXKMOJAGKWSDK-YILLDGAZSA-N 487.619 5.431 10 1 JKCF COc1cc(-c2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)cc(-c2ccc(C(=O)O)cc2F)c1 587144401 VJHPQHHZEQYRPA-UHFFFAOYSA-N 492.462 5.518 10 1 JKCF Nc1ccc(Oc2ccc3nc([C@@H](NS(=O)(=O)c4ccc(F)cc4)c4ccccc4)[nH]c3c2)cc1 587169604 DMAQKVZNTFTGTC-VWLOTQADSA-N 488.544 5.144 10 1 JKCF CC1(C)CCC[C@]2(C)c3cc(O)c(O)cc3-c3nc4cccc5c4c(c3[C@@H]12)-c1ccccc1C5=O 587207685 VEABOTPWYGIAJG-IGYGKHONSA-N 461.561 7.089 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2cc(Br)ccc2O)(C(C)(C)C)N1 587676230 DEYLQZXSRCXIGW-BIBXISHDSA-N 471.208 5.880 10 1 JKCF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1cc(C)n(-c2ccc(F)cc2)c1C 587855636 NTLAVEQAEOJMAP-UHFFFAOYSA-N 472.347 6.491 10 1 JKCF Cc1nc2cc(O)c(O)cc2cc1Oc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 1772622444 AMBFCSUKZPQVKI-UHFFFAOYSA-N 470.312 6.698 10 1 JKCF Cc1ccccc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1 13782253 XNLIQZDQXQOJCV-LJAQVGFWSA-N 479.576 5.955 10 1 JKCF CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)SC1=S 28703318 OJCDFANJSDQKEK-LFVJCYFKSA-N 461.608 6.066 10 1 JKCF Oc1cc2c(cc1O)[C@H](Cc1ccccc1)N(C(=S)NCCc1ccc(Cl)cc1)CC2 29132103 KNEYEYDCQVHSMA-QFIPXVFZSA-N 453.007 5.010 10 1 JKCF COc1cc(O)c2c(c1)OC=C(c1ccc(O)cc1)[C@@]21N[C@H](C)Cc2ccc(F)c(Br)c21 587839161 QTXUDEXEPVDZGN-SHZVTRLKSA-N 498.348 5.219 10 1 JKCF CC1=NN(C(=O)c2ccc(C)cc2)[C@@H](c2cc(Br)cc(Br)c2O)C1 653718519 UQJYVJWEGYNROV-MRXNPFEDSA-N 452.146 5.189 10 1 JKCF CCn1c2ccccc2c2cc(/C=C3\SC(=S)N([C@H](Cc4ccccc4)C(=O)O)C3=O)ccc21 96913734 QYBVCBKVTQNEBP-KDYMBEQYSA-N 486.618 5.712 10 1 JKCF COc1ccc(/C=C2/N=C(c3ccccc3)N(c3ccc4oc(-c5ccccc5)cc(=O)c4c3)C2=O)cc1 103198467 BCZQXVRFUOTJFG-OVVQPSECSA-N 498.538 6.303 10 1 JKCF COc1cc(/C=C2\N=C(c3ccccc3)N(c3nc4cc(C)c(C)cc4s3)C2=O)ccc1O 6019470 UEJIZWXALABPCL-MOSHPQCFSA-N 455.539 5.462 10 1 JKCF FC(F)(F)Cn1cc([C@@H](NC2CCN(c3ccc(OC(F)(F)F)cc3)CC2)c2cccnc2)cn1 72184919 LXMKTXOOARAURQ-NRFANRHFSA-N 499.459 5.087 10 1 JKCF CN1CCC[C@H]1CCn1c(-c2ccc(N3CCCC3)cc2)nc2c(NCc3cccc(F)c3)ncnc21 82181546 YEKWZMKRJSBTQX-DEOSSOPVSA-N 499.638 5.329 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2cnn(-c3ccccc3)c2)(c2ccccc2O)N1 587762030 CPDSFGFZZRZNKQ-CPJLOUKISA-N 478.365 5.306 10 1 JKCF CCN(CC)c1ccc([C@]2(CCC(=O)O)c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)cc1 962648419 XTHPHIVQFDYEOF-QCENPCRXSA-N 483.656 5.388 10 1 JKCF Cc1cc(OCC(=O)/N=N/c2c(O)[nH]c3ccc(Br)cc23)c(C(C)C)cc1Cl 103961862 MXHFARARFFKVAO-OCOZRVBESA-N 464.747 6.411 10 1 JKCF CN(C)c1ccc(N=Nc2ccc(-c3nc4c(Br)cc(Cl)cc4[nH]3)cc2)cc1 587194804 BKHAIWSQGFAWIJ-UHFFFAOYSA-N 454.759 7.127 10 1 JKCF Cc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1ccc(N(C)C)cc1 587750079 GJHGVDIYEAAFQL-JBEBIEQOSA-N 456.403 5.685 10 1 JKCF CC(=O)c1cccc(-n2c(C)cc([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c2C)c1 587752920 UQCIJNJSHNPZIG-OZAJXLCCSA-N 455.371 5.822 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C(c3ccccc3)Oc3c2ccc(O)c3O)N1 587839789 USONPYGXJBYDTQ-YEBMWUKDSA-N 468.322 5.211 10 1 JKCF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@@](c3cc(Cl)ccc3O)(c3ccccc3Cl)N12 962671108 RWOVNUHGJQSXBS-SXOMAYOGSA-N 493.390 5.638 10 1 JKCF COc1cccc2c3c(cnc12)CCN[C@]3(COc1ccccc1C(C)C)c1ccc(O)cc1O 963067104 NIAGLCUCQXAKJK-GDLZYMKVSA-N 470.569 5.246 10 1 JKCF COc1ccc2c(c1)CC[C@H]1CN(CCC3CCC(NC(=O)c4ccc5ccccc5c4)CC3)CCN21 13643301 PTRAWPOMIAVCDX-XMJNPIQJSA-N 497.683 5.664 10 1 JKCF O=C1c2ccccc2C(=O)N1CCCCCCCCNc1c2ccccc2nc2ccccc12 14946324 YDMMKANYGRAJPZ-UHFFFAOYSA-N 451.570 6.437 10 1 JKCF CCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(OC)ccc23)c(OC)c1 169318135 WUHKFCROSSGMMP-UHFFFAOYSA-N 451.548 5.301 10 1 JKCF COc1ccc([C@H](Nc2cc(Cl)c(Cl)cn2)c2ccc3cccnc3c2O)c(OC)c1OC 203771825 UPCSPJGTUWHCAE-OAQYLSRUSA-N 486.355 5.870 10 1 JKCF COc1cc(C(=O)O)cc(-c2ccc(-c3nc4ccc5c(c4[nH]3)C(=O)c3ccccc3C5=O)c(F)c2)c1 587147594 VNDQWPUUCPXYQH-UHFFFAOYSA-N 492.462 5.518 10 1 JKCF CCCCC[C@@]1(c2c(O)cc(OC)c(Cl)c2O)N[C@@H](C)Cc2ccc(F)c(Br)c21 587691769 HVVHLYGYNHBZLU-AMXDTQDGSA-N 486.809 6.020 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C(c3ccc(O)cc3)Oc3cccc(O)c32)N1 587839808 UWDGRWLJPMVFKQ-YEBMWUKDSA-N 468.322 5.211 10 1 JKCF c1ccc(CNc2ncnc3c2nc(-c2ccc(N4CCCC4)cc2)n3CCN2CCCCC2)cc1 82178353 RJBHYFWYFRBUKF-UHFFFAOYSA-N 481.648 5.192 10 1 JKCF COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccc(Cl)s2)cc1 95598518 SGRRNBMPCNIWBI-IYBDPMFKSA-N 492.066 5.065 10 1 JKCF CC(C)n1cc(-c2cnc3[nH]cc(-c4cc(N(C)c5ccccc5Cl)nc(N)n4)c3c2)cn1 169700758 DTLPNAVIVZUHNH-UHFFFAOYSA-N 458.957 5.468 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cccc(I)c3[nH]1)[C@@H]1CC=C[C@H]21 587275279 BACAZMXUFLTOHZ-JCGVRSQUSA-N 472.286 5.211 10 1 JKCF Cc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1ccc2ccccc2c1 587754410 YLSWALTTZHNQFW-WZQKQDCOSA-N 463.394 6.773 10 1 JKCF Cc1ccc(-c2ccnc(Nc3ccc4c(c3)c(/C=C3/C(=O)Nc5ccccc53)cn4C)n2)cc1 653834992 WNLJGZBDQMRTDB-BUVRLJJBSA-N 457.537 6.180 10 1 JKCF Oc1cc2cc(c1O)Oc1ccc(cc1)CCc1ccc(O)c(O)c1Oc1ccccc1CC2 238761729 IXGWAXWHFGDABW-UHFFFAOYSA-N 456.494 5.977 10 1 JKCF Cc1c(OCc2ccccc2)ccc([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1O 587804426 ZLMZKCUHRPKPAT-ODCWNRFASA-N 470.382 5.979 10 1 JKCF C[C@H](NC(=O)c1cnn(C(F)F)c1)c1ccc(O[C@@H]2CCN(c3ccc(OCC4CC4)cc3)C2)cc1 1772612987 OFDGJUYIABFSTI-AVRWGWEMSA-N 496.558 5.216 10 1 JKCF CCN(CC)c1ccc(-c2nc3cc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)ccc3[nH]2)cc1 27435816 YGSGLLXXMOCZQL-UHFFFAOYSA-N 479.632 5.371 10 1 JKCF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C[C@@H]2C(C)(C)CCC[C@]2(C)c2cc(O)c(O)cc21 587478054 GEFBNLMEZWAPLT-RTVRTQBESA-N 450.575 6.104 10 1 JKCF Cc1cccc(N(C)c2cc(Nc3cccc(C(=O)NCc4ccc(N(C)C)cc4)c3)ncn2)c1 39300901 DTSNEUKDZQGUMG-UHFFFAOYSA-N 466.589 5.293 10 1 JKCF COc1ccc(-c2cc(N3CCCC3)n(-c3cccc(Cl)c3)c(=O)c2/N=N/c2ccccc2)cc1 103221502 UYULGDPUZIMSAC-NVQSTNCTSA-N 484.987 7.182 10 1 JKCF CC1=C(/N=N/c2ccccc2)N=C(N2Nc3onc(-c4ccccc4)c3[C@H]2c2ccc(Cl)cc2)NN1 473118727 LJEGIHKVTXIUOP-NOGPVDPTSA-N 496.962 6.164 10 1 JKCF Cc1c([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc2n1Cc1ccccc1 587580658 YOSWWBSDRXOCFL-FIBWVYCGSA-N 461.517 6.407 10 1 JKCF O=C(O)c1cccc2c(-c3ccc(Cl)cc3)c(-c3c[nH]c(C(=O)C(Cl)(Cl)Cl)c3)[nH]c12 587639225 YHTLHSMTFJEYQW-UHFFFAOYSA-N 482.150 6.735 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(-c3ccc(C(F)(F)F)cc3)c2O)N1 587713925 OMUYQYMHKUIVCP-LAJNKCICSA-N 480.299 6.603 10 1 JKCF Cc1ccc(C(=O)O)cc1-n1c(C)cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1C 587750343 HSQYYXAXYSZJRY-ZLOXQWCVSA-N 471.370 5.626 10 1 JKCF O=C(O)c1cc(N=Nc2ccc(N=Nc3cc(S(=O)(=O)O)c4ccccc4c3O)cc2)ccc1O 2356842087 MKRVSHCNVRHTLO-UHFFFAOYSA-N 492.469 6.027 10 1 JKCF CC(C)=CCc1cc([C@@H]2CC(=O)c3c(O)c(CC=C(C)C)c(O)c(CC=C(C)C)c3O2)cc(O)c1O 14763924 MMANUYZNFICSMK-VWLOTQADSA-N 492.612 6.742 10 1 JKCF biogenic CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CCC(c3ccc(F)cc3)CC2)cc1 169325653 AGELGZUNOBHRLJ-UHFFFAOYSA-N 491.010 6.003 10 1 JKCF Oc1c([C@@H](Nc2ccc(Cl)cn2)c2ccc(Cl)c(C(F)(F)F)c2)ccc2cccnc12 202354247 SMNLKPREGGTNNA-IBGZPJMESA-N 464.274 6.863 10 1 JKCF Cc1ccc(/C=C/c2cc(O)cc(O)c2-c2cc(O)c(O)cc2/C=C/c2cc(O)cc(O)c2)cc1O 238731705 STIZSQOGKNSOTR-HVUXDCMCSA-N 484.504 5.942 10 1 JKCF CCCCC[C@@]1(c2c(O)cc(OC)c(Cl)c2O)N[C@H](C)Cc2cc(Br)c(F)cc21 587690955 AGEIOABBNJDYHQ-VERVWZFWSA-N 486.809 6.020 10 1 JKCF Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NC3CCNCC3)cc12 1857607892 XFDQGCXJHLEZSZ-UHFFFAOYSA-N 481.596 5.153 10 1 JKCF COc1c(-c2ccc(O)c(O)c2)oc2c(CC=C(C)C)c3c(c(O)c2c1=O)C=CC(C)(C)O3 13379919 TZNGSVFGJAHTSV-UHFFFAOYSA-N 450.487 5.278 10 1 JKCF biogenic,in-vitro COc1ccc([C@H]2COc3cc4c(c(O)c3C2=O)C=C[C@@](C)(CCC=C(C)C)O4)c(O)c1O 14559514 BFGWTNSLVFLZPM-WGDIFIGCSA-N 452.503 5.082 10 1 JKCF biogenic,in-vitro Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3ccc(Br)c([N+](=O)[O-])c3[nH]1)[C@H]1CC=C[C@@H]21 587272922 XYFUUYCPPITLMF-PEBVRCNWSA-N 470.283 5.277 10 1 JKCF Cc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n1-c1cc(C(F)(F)F)ccc1Cl 587504028 DSXTZMHGLXRPRU-XMMPIXPASA-N 473.922 7.352 10 1 JKCF COC(=O)c1cccc(-n2c(C)cc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2C)c1 587580334 XENVRYIEMXIIOB-IGKIAQTJSA-N 469.493 5.289 10 1 JKCF [N-]=[N+]=NC[C@@H](NC(=O)c1ccc(-c2nc(C3CCOCC3)cnc2N)cc1F)c1cccc(Cl)c1 1772653682 NAKZFTHCZQSLPE-OAQYLSRUSA-N 495.946 5.194 10 1 JKCF c1ccc(N=Nc2cc(N=Nc3ccccc3)c3n(-c4ccccc4)nc4ccccc4c2-3)cc1 2356848424 PEQMPKHMQBNONP-UHFFFAOYSA-N 452.521 8.961 10 1 JKCF Cc1cc(C)n(CCCCC2(C)COC(c3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)OC2)n1 13755451 MTDRWJLSTNOLOR-UHFFFAOYSA-N 470.617 6.479 10 1 JKCF CC(C)CNCc1cc(Nc2ccnc3cc(Cl)ccc23)cc(-c2ccc(Cl)cc2)c1O 28004021 IUCGMKILYZOCQP-UHFFFAOYSA-N 466.412 7.403 10 1 JKCF COc1cc([C@H](NC(=O)c2ccccc2)c2c(O)ccc3oc4ccccc4c23)cc(OC)c1OC 72175069 LMXFQZPQBGBTLY-MHZLTWQESA-N 483.520 5.837 10 1 JKCF CCN(CC)c1ccc(N=Nc2ccc([C@@]3(C)Oc4cc(OC)cc5c4C(=O)[C@H]3C5)cc2)cc1 587428620 LBJJFAVTXSFHGN-UFHPHHKVSA-N 455.558 6.620 10 1 JKCF CCOC(=O)Cn1c(C)c([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587753864 KBJPOEMPLCXFPM-ZLOXQWCVSA-N 459.359 5.038 10 1 JKCF O[C@H](COc1ccc2c(c1)CCCN2Cc1ccccc1)CN1CCC(Cc2ccccc2)CC1 45484849 VPMWQOKKWCSVRV-LJAQVGFWSA-N 470.657 5.334 10 1 JKCF O=C(c1ccc(-c2ccc3c(c2)CCNC3)s1)N1N=C(c2cccnc2)C[C@H]1c1c(O)cccc1F 71332122 MQTQMFOWPSPMKH-QHCPKHFHSA-N 498.583 5.292 10 1 JKCF C[C@H]1CN(C2=NC(=O)/C(=C\c3cn(-c4ccccc4)nc3-c3cc4ccccc4o3)S2)C[C@H](C)O1 72187797 SMFDACZXJAVNJF-HGKIJXOGSA-N 484.581 5.365 10 1 JKCF CCOC(=O)CCC[C@]1(c2ccc(N(CC)CC)cc2)NC2(CC2)Cc2ccc(Br)cc21 961744817 ASEDTWDQXWOWQM-HHHXNRCGSA-N 499.493 5.951 10 1 JKCF CCCN1[C@H](C)Cc2ccccc2[C@]1(c1cnn(-c2ccc(C(=O)O)cc2)c1)c1ccccc1O 963243979 VCLMFHINVYAQFI-ACSYHNTCSA-N 467.569 5.225 10 1 JKCF COc1cccc(NC(=S)N2N=C(c3ccccc3O)C[C@H]2c2cccc3ccccc23)c1 1772606807 OZOIDQGXVUIYLH-VWLOTQADSA-N 453.567 6.102 10 1 JKCF CN1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(Br)cc3)cc2)CC1 1857561815 RVPDDVIQFCWUAC-DQSJHHFOSA-N 491.473 5.933 10 1 JKCF Oc1ccc(C=Cc2cc(O)cc3c2[C@@H](c2cc(O)cc(O)c2)[C@H](c2ccc(O)c(O)c2)O3)cc1 2356558332 VJVQHVVOEFJLIO-IZLXSDGUSA-N 470.477 5.356 10 1 JKCF O=C(O)c1cccc(-c2ccc(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)o2)c1F 45291161 CQRPWPDGHYTDDW-UYRXBGFRSA-N 453.516 5.228 10 1 JKCF CC/C(=C(/CC)c1ccc(O)c(CNC2CCCCC2)c1)c1ccc(O)c(CNC2CCCCC2)c1 59686632 IESPFZIEDQADLM-QVIHXGFCSA-N 490.732 7.673 10 1 JKCF Fc1cc(F)cc(Nc2c(C(F)(F)F)cnc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)c1 95594538 UUUWGYOSJVGVMJ-UHFFFAOYSA-N 474.433 6.107 10 1 JKCF C[C@]1(c2ccc3c(c2)[C@@H]2C=CC[C@@H]2[C@@H](C(=O)O)N3)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587347866 QLDYFEKTOPNLND-OJLMCXTGSA-N 485.511 5.344 10 1 JKCF COc1cc2c3c(c1)O[C@@H](C1=S=C(c4ccc(-c5ccc(C=O)s5)s4)C=C1)[C@@H](C2)C3=O 587451380 OAACFHXMWYVPHZ-IZHWHUGBSA-N 464.589 5.110 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](/C=C\c2ccc(O)cc2)(c2ccc(O)cc2O)N1 587821685 JRCHXBXGLRGGBE-YJHWIOENSA-N 470.338 5.196 10 1 JKCF CC(C)(C)c1ccc(N2N=C(c3ccccc3)/C(=C/c3ccc(-c4ccccc4C(=O)O)o3)C2=O)cc1 653836254 XWFZHLYIOFAQRH-XHPQRKPJSA-N 490.559 6.777 10 1 JKCF Cc1cc2c(n1-c1cc(F)cc(F)c1)CC(C)(C)C[C@]21N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962731013 PYVZIPMPTZMDLP-BKMJKUGQSA-N 488.500 5.926 10 1 JKCF CS[C@@]12c3cc(C)n(-c4ccc([N+](=O)[O-])cc4)c3CC(C)(C)CN1C(=O)[C@H]2Oc1ccccc1 1862073 JOQMPQQBTPGPFD-ZEQKJWHPSA-N 477.586 5.082 10 1 JKCF Oc1ccc(/C=C\c2cc(O)cc3c2[C@@H](c2cc(O)cc(O)c2)[C@H](c2ccc(O)c(O)c2)O3)cc1 14693073 VJVQHVVOEFJLIO-HQAJZZHBSA-N 470.477 5.356 10 1 JKCF CO[C@@H]1Cc2cccc(c2)Oc2cc(ccc2O)CCc2ccc(cc2)Oc2cc1cc(O)c2O 40393718 OLNKNIKMHYFLMA-AREMUKBSSA-N 470.521 6.417 10 1 JKCF O=C1C(=C(O)c2ccc(Cl)c(Cl)c2)C(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1 101099949 FJMWNNUEATXBRL-UHFFFAOYSA-N 494.161 6.564 10 1 JKCF Cc1[nH]n(-c2cccc(C(C)(C)C)c2)c(=O)c1/N=N/c1c(O)cc(S(=O)(=O)O)c2ccccc12 169328941 VLPJANNHBCOCKM-OCEACIFDSA-N 480.546 5.292 10 1 JKCF CCc1c(Cl)cnc(N[C@@H](c2ccc(OC)c(OC)c2OC)c2ccc3cccnc3c2O)c1F 203772146 SLKFGGXLYSGJIS-JOCHJYFZSA-N 497.954 5.918 10 1 JKCF O=C(COc1ccccc1-c1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O)Nc1ccccc1F 587154837 SJNAFBQMYJGSDS-UHFFFAOYSA-N 491.478 5.162 10 1 JKCF C[C@@]1(c2ccc(C(=O)C(=O)c3ccccc3)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587354157 NHJCNEIARQXCGZ-YZNIXAGQSA-N 480.491 5.871 10 1 JKCF CCCc1c(O)ccc2c1O[C@@](CSc1ncc(C)s1)(c1ccc(Cl)cc1)CC2=O 587494054 HUJBEHSPFPIFTR-QHCPKHFHSA-N 460.020 6.416 10 1 JKCF Cc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)n1-c1cccc(Cl)c1Cl 587542756 JFQFKXFQUVQXBE-ATIYNZHBSA-N 480.347 6.809 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](/C=C/c2ccccc2)(c2cc(Cl)ccc2O)N1 587695498 BMCIHOQTTQAPGY-GAHJBHEESA-N 472.785 6.438 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(Br)cc(OC(F)(F)F)c2O)N1 587718198 HVDIOFAQPJCOMX-KWKYVRJSSA-N 499.096 5.579 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(N3CCN(Cc4ccccc4)CC3)cc2)N1 587766972 POISSDSUTABUGQ-UZTOHYMASA-N 494.452 5.534 10 1 JKCF COc1ccc(-n2c(C)cc3c2C[C@@H](C)C[C@]32c3ccsc3CCN2Cc2ccco2)cc1OC 962711936 QZZSDLFLMVQLIP-XBBWARJSSA-N 488.653 6.342 10 1 JKCF Cc1ccccc1NS(=O)(=O)c1cccc2c(NC(=O)/C=C/c3ccc(O)c(O)c3)cccc12 34074718 QGQSMDFIBQTYHF-FYWRMAATSA-N 474.538 5.012 10 1 JKCF CCCCCn1c(-c2ccc(N3CCCC3)cc2)nc2c(NCCc3cccc(F)c3)ncnc21 82179529 USWDUVIXVSLYCV-UHFFFAOYSA-N 472.612 6.077 10 1 JKCF CCOC(=O)[C@@]1(N)[C@@H](Sc2ccccc2)[C@@H]2C[C@@H](c3cccc(Nc4ccc(N)cc4)c3)[C@H]1C2 169308348 UNERZHAOJDVDOW-RLAPCTFFSA-N 473.642 5.557 10 1 JKCF CN(C)c1ccc(N=Nc2ccc(-c3nc4c(F)c(F)c(Br)cc4[nH]3)cc2)cc1 587195016 FCDJXICIOGNBLD-UHFFFAOYSA-N 456.294 6.752 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1cc(Cl)ccc1Oc1cc(O)cc(O)c12 587697648 MGBSGPVCVIIJQK-ZQJOYCHOSA-N 476.729 5.585 10 1 JKCF CCN(CC)c1ccc([C@]2(C(F)(F)F)N[C@H](C)Cc3cc(Br)c(F)cc32)c(O)c1 587704315 IMEWJAPKTPPEOT-ODXCJYRJSA-N 475.324 5.480 10 1 JKCF O=C(O)c1ccc(CN2C(=O)/C(=C/c3cccc(OCc4ccccc4)c3)SC2=S)cc1 1772600004 DJVDUYNFQSEJCR-HMAPJEAMSA-N 461.564 5.365 10 1 JKCF COc1ccc(N2CCN(C[C@H](OC(=O)c3ccc(Cl)cc3Cl)c3ccccc3)CC2)cc1 1857761067 VEPBYTKNGJUBDT-VWLOTQADSA-N 485.411 5.722 10 1 JKCF CC(C)=CCCC(C)=CCc1cc([C@H]2CC(=O)c3c(cc(O)c(CC=C(C)C)c3O)O2)cc(O)c1O 2356662898 LFIGQOMCYZOIQK-AREMUKBSSA-N 492.612 6.959 10 1 JKCF CCCCCC[C@]1(C)NC(c2ccc3c(c2)OCO3)=C[C@@H](c2cc(Br)ccc2O)N1 2935199 DQXXXVXOKIJOAB-GBXCKJPGSA-N 473.411 5.845 10 1 JKCF COc1ccc2c(c1)CC[C@@H]1CN(CCC3CCC(NC(=O)c4ccc5ccccc5c4)CC3)CCN21 6745072 PTRAWPOMIAVCDX-ROPCGAEQSA-N 497.683 5.664 10 1 JKCF CC(C)c1ccc2[nH]c(O)c(/N=N/C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)c2c1 101695925 XDWFXTVNNUHIJA-OCEACIFDSA-N 454.552 5.096 10 1 JKCF CC(C)(c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccncc2)cc1)c1ncco1 113623812 KXUMINWXDVBKRS-UHFFFAOYSA-N 481.961 5.081 10 1 JKCF CC[C@H]1CCCN(c2ccc(C3=C[C@]4(CCc5cc(O)ccc54)c4ccc(O)cc43)cc2)CC1 253644004 DLWOXMGOAOFZST-BGOLNKOXSA-N 451.610 6.792 10 1 JKCF C[C@]1(c2ccc(O)c(CN3CCCCCC3)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587346081 RIMBNKHIFMGWBH-LMSSTIIKSA-N 475.560 5.887 10 1 JKCF CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@](C)(F)/C=C/[C@]12O[C@]1(C)C(=O)c1ccccc1C2=O 254005302 UGWHWCYPGVOKBI-NAGKNMLJSA-N 484.696 8.317 10 1 JKCF O=C1c2ccc(O)cc2O[C@]2(C(=O)c3ccccc3O[C@H]2c2ccc(O)c(O)c2)[C@H]1c1ccc(F)cc1 587350760 HBALDLBTGSRHLA-FMYROPPKSA-N 498.462 5.057 10 1 JKCF Oc1ccc(F)cc1[C@@]1(c2ccc(Cl)cc2)c2ccsc2CCN1Cc1cccnc1 962995822 GWNSKBNZCBOQQK-RUZDIDTESA-N 450.966 5.991 10 1 JKCF O=C1/C(=C\c2cccn2C(=O)c2ccc(Cl)s2)c2ccccc2N1c1c(Cl)cccc1Cl 1857640032 FPCYWGZFEQWDNW-SSZFMOIBSA-N 499.806 7.417 10 1 JKCF NCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1 26839927 GCEVOFSXEMZQKP-UHFFFAOYSA-N 493.589 5.301 10 1 JKCF CCOC(=O)[C@@]1(C(C)=O)[C@H](c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2cccc(Cl)c2)cc1 40901072 NRZUAXNNERDDPX-ZHXGTJJLSA-N 490.991 6.274 10 1 JKCF Nc1ccc(Oc2ccc3nc(/C=C/c4cc5c(cc4Br)OCO5)[nH]c3c2)cc1 586998106 GRPBKQPIUHZLMP-UNXLUWIOSA-N 450.292 5.599 10 1 JKCF COc1ccc(N2C[C@H]3CC[C@H]2C[C@@]32Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587341864 XZCXIGKJBOLGND-WXDYVNPGSA-N 459.517 5.327 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](/C=C/c2ccc(Cl)cc2)(c2ccc(N(C)C)cc2)N1 587697799 MXNKFNKJEVYNTF-BIVQQNSUSA-N 499.855 6.799 10 1 JKCF O=C(CCCOc1ccc(Cl)cc1Cl)N=Nc1c(O)[nH]c2ccc(Br)cc12 617960021 BQJGVWSCSYGNJI-UHFFFAOYSA-N 471.138 6.412 10 1 JKCF COc1cc2c(cc1OC)[C@@](CC(=O)c1cccc(C)c1)(c1cc(Cl)ccc1O)N(C)[C@H](C)C2 962630629 NPQHEDRJIRQALN-WRHNGFHOSA-N 480.004 5.764 10 1 JKCF O=C1Nc2ccccc2/C1=C/c1cccn1CCCCCn1c2ccccc2c(=O)c2ccccc21 1857551339 QDXFZOPREHBCJT-QLYXXIJNSA-N 473.576 6.319 10 1 JKCF COc1cc(N2C(=O)/C(=C/c3ccc4c(c3)c3ccccc3n4C)SC2=S)cc(OC)c1OC 1857575802 PXJZXSBMOOBVMA-FMCGGJTJSA-N 490.606 5.763 10 1 JKCF Oc1ccc2ccccc2c1[C@H](Nc1nc2ccccc2s1)c1ccc(Br)cc1 169351625 VOXJRXYUPPKFCO-HSZRJFAPSA-N 461.384 7.119 10 1 JKCF CCOc1cc2oc(=O)c(-c3nc4cc(Oc5ccc(N)cc5)ccc4[nH]3)cc2cc1Br 586999648 GHURWPVXFDHULV-UHFFFAOYSA-N 492.329 5.872 10 1 JKCF O=C1c2ccccc2C(=O)c2c1ccc1nc(-c3cncc(-c4cc(Cl)cc(Cl)c4)c3)[nH]c21 587071851 QQTMQFYCQWQZFD-UHFFFAOYSA-N 470.315 6.374 10 1 JKCF Cc1cc(O)c([C@@]2(c3ccccc3)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1Cl 587691112 BYOPNZQYKPLKGT-QKFKETGDSA-N 460.774 6.082 10 1 JKCF Cc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1ccc(N(C)C)cc1 587753352 VIJIBRIHSLZLII-BSEYFRJRSA-N 456.403 5.685 10 1 JKCF CCCCc1cc(=O)oc2c(C)c(O)c([C@@]3(C)N[C@@H](C)Cc4cc(Br)c(F)cc43)cc12 587837291 FMRJGQIKNKQQKR-CANCMXDXSA-N 488.397 5.849 10 1 JKCF C[C@@]1(c2ccc(N3CCOCC3)c(Br)c2)c2ccsc2CCN1Cc1ccco1 962712747 VVFCLRMSXUEAAK-HSZRJFAPSA-N 473.436 5.262 10 1 JKCF CCC(C)(C)c1ccc(O)c([C@@]2(C)N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c1 963171806 BZXFNEREMGBUEW-OPAMFIHVSA-N 455.904 5.614 10 1 JKCF Cc1cc(/C=C2\SC(=S)N(CCCCCC(=O)O)C2=O)ccc1OCc1ccccc1 28644990 NJHUISQZNDSXKM-QNGOZBTKSA-N 455.601 5.420 10 1 JKCF CO[C@H]1Cc2cccc(c2)Oc2cc(ccc2O)CCc2ccc(cc2)Oc2cc1cc(O)c2O 40393720 OLNKNIKMHYFLMA-SANMLTNESA-N 470.521 6.417 10 1 JKCF CN(C)c1ccc(N=Nc2ccc(-c3nc4c(Cl)cc(Br)cc4[nH]3)cc2)cc1 587195825 OBGUGLUBMBXYHD-UHFFFAOYSA-N 454.759 7.127 10 1 JKCF Cc1cc2c(n1-c1cccc(C(F)(F)F)c1)CCC[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 587503913 DEWYJXWGOQLLNP-HHHXNRCGSA-N 465.515 6.880 10 1 JKCF COc1ccc(C2=COc3cc(O)cc(O)c3[C@@]23N[C@H](C)Cc2ccc(F)c(Br)c23)cc1 587837163 DAGJABYUVMRPHE-YMXBGEKHSA-N 498.348 5.219 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc(CC(=O)Nc4ccc(Cl)cc4)n3)c2C)c1 587924277 PORDZGWAOUPPMS-UHFFFAOYSA-N 468.047 6.774 10 1 JKCF O=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1-c1cc2cnccc2c(Br)n1 587942404 YBDICAIWJNHZCW-UHFFFAOYSA-N 456.727 5.521 10 1 JKCF CC(C)(Oc1ccc(CCOc2ccc(/N=N/c3ccccc3)cc2)cc1)C(=O)NCc1ccccc1 1911586617 VODHQXJOADLMFQ-JEIPZWNWSA-N 493.607 7.197 10 1 JKCF CC(C)c1cccc(C(C)C)c1NC(=S)[C@@H]1c2ccccc2COc2ccc(Br)cc21 27890085 WQWQAAVFACNXIO-RUZDIDTESA-N 494.498 8.160 10 1 JKCF Cc1ccc(SCC2=NN(c3ccccc3)C(=O)/C2=C\C2=NCN=C2c2ccccc2)cc1 66112120 AWYPQPMASWZZEG-KQWNVCNZSA-N 450.567 5.318 10 1 JKCF CC(C)(C)c1ccccc1Oc1ccc(C(=O)c2cc(Cc3ccc(F)cc3)c(O)c(O)c2O)cc1 84605270 OICWCUACIQKEAC-UHFFFAOYSA-N 486.539 6.854 10 1 JKCF CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3ccc(Oc4ccc(N)cc4)cc3[nH]2)c1 587049074 OIOHWKZXTMJYSI-UHFFFAOYSA-N 491.979 5.901 10 1 JKCF CN(C)c1ccc(N=Nc2ccc(-c3nc4cc(I)ccc4[nH]3)cc2)cc1 587195368 INNSHEXJZUHGCW-UHFFFAOYSA-N 467.314 6.316 10 1 JKCF CCCCNc1ccc(NCCCC)c2c1C(=O)c1ccccc1[C@]21CC(=O)c2cc(C)cc(N)c2O1 587385085 BKKADONPOFROJP-WJOKGBTCSA-N 497.639 6.455 10 1 JKCF Cc1cccc(C(=O)C[C@]2(c3ccccc3O)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587830142 BKCRFSFGOZPKQA-IVCQMTBJSA-N 468.366 5.653 10 1 JKCF COc1cccc([C@H]2CC(c3ccc4ccccc4c3O)=NN2C(=S)Nc2ccccc2)c1 1857598938 MABCMXIRBIMCAR-RUZDIDTESA-N 453.567 6.102 10 1 JKCF CC[C@H](CC[C@@H](CC(=O)C[C@@H](O)CCc1ccc(O)c(O)c1)c1ccc(O)c(OC)c1)CC(C)C 2356769374 CLKDHIMIVSETEX-SFLYRZDNSA-N 486.649 6.091 10 1 JKCF Cc1noc(C)c1-c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccncc2)cc1 113624722 CFCVYMWGFHGGRF-UHFFFAOYSA-N 467.934 5.039 10 1 JKCF COc1cc(/C=C\c2nc3cc(OCc4ccccc4)c(Br)cc3[nH]2)cc(O)c1O 587784694 CFWQUQNMDGBSBH-FPLPWBNLSA-N 467.319 5.495 10 1 JKCF Nc1ccc(CNC(=O)C[C@H]2c3ccccc3N=C(N3CCCCC3)N2c2ccccc2)cc1 13976395 NEMYASVJMUEWED-SANMLTNESA-N 453.590 5.010 10 1 JKCF in-vivo CCCCCC(=O)Cc1c(O)c(O)cc2c1C(=O)Oc1cc(O)c(C(=O)O)c(CCCCC)c1O2 14654303 GAFQAGCCJIPTIC-UHFFFAOYSA-N 486.517 5.251 10 1 JKCF biogenic O=C(NCc1ccc(N2[C@H]3CCC[C@@H]2CC3)cc1Cc1ccccc1)Nc1cccc2[nH]ncc12 14973594 NNLLVESVSSYGMW-PSWAGMNNSA-N 465.601 5.997 10 1 JKCF Cc1ccc(O)c([C@@]2(CC(=O)c3cccc(F)c3)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587730741 KDOFRXZAYXTEIE-BZQUYTCOSA-N 486.356 5.792 10 1 JKCF Cc1c(CN2CCN([C@@H]3C[C@H]4CC[C@H]3C4)CC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 653845124 SOYGDOBZKBFEBW-QSJFZTKYSA-N 494.510 7.066 10 1 JKCF C[C@@H](CNc1ncnc2c1nc(-c1ccc(N3CCCC3)cc1)n2C[C@H]1CCCO1)c1ccccc1 82188045 JSSKGJKUUIKMEK-SQJMNOBHSA-N 482.632 5.488 10 1 JKCF c1cc(N2CCCC2)ccc1CNC[C@@H]1CCC[C@@H](CNCc2ccc(N3CCCC3)cc2)C1 95592177 QZVYLAXEAXNSED-VSGBNLITSA-N 460.710 5.573 10 1 JKCF C[C@@H](/N=N/c1nc2ccc(C(F)(F)F)cc2s1)c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1 169730123 RMTQSJBFTLPVDL-IFIFVXSWSA-N 479.867 7.772 10 1 JKCF CC(C)c1ccc2[nH]c(O)c(N=NC(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)c2c1 299813337 XDWFXTVNNUHIJA-UHFFFAOYSA-N 454.552 5.096 10 1 JKCF CNC(=O)[C@@H](c1ccccc1)N1CCc2cc(O)c(O)cc2[C@@H]1CCc1ccc(C(F)(F)F)cc1 299852983 CKPMZERRTCMUKQ-WIOPSUGQSA-N 484.518 5.136 10 1 JKCF Cc1c([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc2n1Cc1ccccc1 587580660 YOSWWBSDRXOCFL-POURPWNDSA-N 461.517 6.407 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)([C@H](O)c2ccc(N(C)C)cc2)N1 587758108 XAWXHXIDMJFNHP-YBEMNCNDSA-N 469.398 5.166 10 1 JKCF COc1ccc(/C=C/[C@@]2(c3ccccc3O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587808118 NNFAVBRMGFKSPF-WOCINOPSSA-N 468.366 5.794 10 1 JKCF COc1ccc(-n2c(-c3ccccc3)cc3c2CCC[C@@]32NCCc3ccc(C(=O)N(C)C)cc32)cc1 962935434 ZDQLFUUCKAYHSG-YTTGMZPUSA-N 491.635 5.580 10 1 JKCF Oc1c(I)cc(Cl)cc1[C@@H]1c2ccsc2CCN1Cc1cccnc1 963000021 TYDBWWAQVYZUOF-SFHVURJKSA-N 482.774 5.254 10 1 JKCF CCN(CC)CCC[C@@H](C)Nc1nc(Nc2ccc(O)c(CN(CC)CC)c2)c2ccccc2n1 28772061 VHNWXUKKUGIMRY-OAQYLSRUSA-N 478.685 5.843 10 1 JKCF CCN(CC)c1ccc(CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C(C)C)cc2)cc1 95581035 MUONCBYMTARCNN-UHFFFAOYSA-N 471.066 6.705 10 1 JKCF COc1ccc([C@H]2CC(c3c(O)ccc4ccccc34)=NN2c2ccc(Cl)cc2)c(OC)c1 96938909 CGULFCRFFGVLGF-XMMPIXPASA-N 458.945 6.572 10 1 JKCF Oc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1CN(c1ccccc1)c1ccccc1 103204270 ATPVEHCSLGMPDY-UHFFFAOYSA-N 451.957 7.676 10 1 JKCF Cc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)n1-c1ccc2c(c1)OCO2 587580676 YTKMRKNEABXWKW-SQHAQQRYSA-N 455.466 5.231 10 1 JKCF CCOc1ccc([C@]2(c3ccccc3)N[C@H](C)Cc3cc(Br)c(F)cc32)c(O)c1 587803556 XGTSGNUTDCLGQL-MYYSRTQBSA-N 456.355 5.519 10 1 JKCF COc1cc([C@@H]2C[C@H](O)[C@@H]3CC[C@H](c4ccc(O)c(CCC(C)C)c4)C[C@H]3O2)cc(O)c1O 2356356155 JOBCVQVHSPADRU-FDLRACIUSA-N 456.579 5.175 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3ccc(Sc4ccccc4)cc3[nH]1)[C@H]1CC=C[C@@H]21 587277475 WSZICEZFMBGOQL-RNHFSVANSA-N 454.555 6.757 10 1 JKCF Cc1cc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c(C)n1-c1ccc(C(=O)O)cc1 587344155 WBOKVNKSEACZOW-WNJJXGMVSA-N 485.511 5.911 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)N1 587748449 USRKEOVURFNQBP-PEBXRYMYSA-N 462.363 5.284 10 1 JKCF Cc1cc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1ccc(C(=O)O)cc1 587751633 NFZQAXJNJWGDMI-RZFZLAGVSA-N 471.370 5.492 10 1 JKCF Cc1ccc2c(c1)Oc1cc(O)cc(O)c1[C@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 587837586 IXFXCIOOCDZFJY-MYODQAERSA-N 456.311 5.240 10 1 JKCF C[C@@H]1CN(c2ccc([C@]3(C)c4ccc5c(c4CCN3C(=O)OC(C)(C)C)NCCC5)cc2)C[C@@H](C)O1 961779461 SYWRHLPEEDEQRL-URCPOSBSSA-N 491.676 5.715 10 1 JKCF Cc1ccc(C)c(-n2c(C)cc([C@@H]3NCC4(CCOCC4)c4cccc(C(F)(F)F)c43)c2C)c1 962957605 NMUSYEXIDHFXEZ-SANMLTNESA-N 468.563 6.471 10 1 JKCF O=C(COc1ccccc1)N[C@H](c1ccccc1C(F)(F)F)c1cc(Cl)c2cccnc2c1O 40933601 VBSRQSPMXGMAKT-JOCHJYFZSA-N 486.877 5.897 10 1 JKCF Oc1ccc2ccccc2c1[C@@H](Nc1nc2c(Cl)cccc2s1)c1cccc(Cl)c1 169351595 CGHRVMNPEQBVPU-QFIPXVFZSA-N 451.378 7.663 10 1 JKCF CCCc1c(O)ccc2c1O[C@H](c1cc(C)n(-c3cccc(Br)c3)c1C)CC2=O 587459626 YWSLNSSIXNKHSN-QHCPKHFHSA-N 454.364 6.221 10 1 JKCF Cc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)n1-c1ccc(C(C)C)cc1 587578925 SJUNSGZALWSTBD-LITSAYRRSA-N 453.538 6.626 10 1 JKCF COC(=O)c1ccc(-n2c(C)cc([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c2C)cc1 587750140 GWFRAKDPKMOMTG-NPMABZOXSA-N 471.370 5.406 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)(c2cc(C(C)(C)C)c(O)cc2O)N1 587820490 DMNUAFSWDWBSDL-PVPMGCCUSA-N 484.409 6.123 10 1 JKCF CC(C)c1c(COC(N)=O)cn(Cc2ccc(N)cc2)c1Sc1cc(Cl)cc(Cl)c1 35015440 KPWJLCKHAUYDKH-UHFFFAOYSA-N 464.418 6.295 10 1 JKCF CCN(CC)c1ccc(CN(C23CC4CC(CC(C4)C2)C3)S(=O)(=O)c2ccc(Cl)cc2)cc1 95581898 QVGAPTFMIRGGIO-UHFFFAOYSA-N 487.109 6.346 10 1 JKCF CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)C[C@H](O)[C@@]12O[C@]1(C)C(=O)c1ccccc1C2=O 253632942 DWBWYJKWTPYBQJ-LCYJFBEVSA-N 484.721 7.420 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cc(C(F)(F)F)cc(Br)c3[nH]1)[C@@H]1CC=C[C@H]21 587271963 MCUYIWUFDAAPBH-JCGVRSQUSA-N 493.283 6.387 10 1 JKCF COc1ccc2c(c1)[C@H](C1=S=C(c3ccc(-c4ccc(C=O)s4)s3)C=C1)N(C(C)C)CC2 962092883 NVJURZFOLNTZGT-AREMUKBSSA-N 479.692 6.301 10 1 JKCF C[C@]1(c2ccc(N3CCOCC3)cc2Cl)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962963425 YGXLNHZMBDEWPU-HSZRJFAPSA-N 480.958 5.110 10 1 JKCF COc1c(-c2ccc(O)c(O)c2C[C@H]2C(C)=CCCC2(C)C)oc2cc(O)cc(O)c2c1=O 14825109 DKEBDGCVXCFMIM-KRWDZBQOSA-N 452.503 5.216 10 1 JKCF biogenic CN(C)c1ccc(C2(c3ccc(N(C)C)cc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587336169 LUTQXPCQCIJHGG-GDLZYMKVSA-N 496.582 5.966 10 1 JKCF Cc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)n1-c1ccccc1Br 587538488 FETNIMYQNLSMAH-JYFHCDHNSA-N 490.353 6.265 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(Br)cc(Br)c2O)N1 587679548 QXAXZDHDFGSGSY-NZFNHWASSA-N 493.996 5.442 10 1 JKCF Cc1ccc([C@]2(c3ccccc3Cl)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(O)c1 587697714 OWWJIRHIXPABAG-PSLXWICFSA-N 460.774 6.082 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(N3CCCC3)cc2C(F)(F)F)N1 587709700 CENKPLTWFGNPGP-YUNKPMOVSA-N 457.309 5.831 10 1 JKCF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@](CSC3CCCCC3)(c3ccc(O)cc3O)N12 962665109 KQURLXGNTOCSKZ-VSGBNLITSA-N 492.641 5.054 10 1 JKCF Cc1cccc2c1[C@@]1(C[C@@H](C)c3c(Cl)ccc(O)c31)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963841094 GTQXCSUQNUZMOG-MROJDVGCSA-N 471.981 5.741 10 1 JKCF C[C@H](NC(=O)c1cnn2ccccc12)c1ccc(O[C@@H]2CCN(c3ccc(OCC4CC4)cc3)C2)cc1 1772618099 DPUMUGIGQZTWKI-KDYSTLNUSA-N 496.611 5.272 10 1 JKCF CN(C)c1ccc(/C=C/c2ccc(OC[C@@H](CO)Cc3ccc(Br)cc3)cc2)cc1 13673443 IJMOTQWBQKFAKJ-OSFWOZTASA-N 466.419 5.916 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc([C@@H]4CN(Cc5ccccc5)CCO4)n3)c2C)c1 587924787 JABBICUMAAPKLG-SANMLTNESA-N 475.683 6.513 10 1 JKCF O=C(O)CCc1ccc(-c2cccs2)n1-c1ccc(Br)cc1OCc1ccccc1 587941635 UAHOUMIYQTWTEA-UHFFFAOYSA-N 482.399 6.565 10 1 JKCF CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@@H](c1ccc(C)n1-c1ccccn1)N2C(=O)OC(C)(C)C 962715850 XYJHWDKLTFNGTI-RBJSKKJNSA-N 491.563 5.060 10 1 JKCF O=C(/N=N/c1c(O)[nH]c2ccccc12)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1 101953635 MONVHZGSTTUKII-OCOZRVBESA-N 454.895 5.252 10 1 JKCF Cc1cc(-c2csc(-c3ccc(I)cc3)n2)c(C)n1-c1ccccc1F 587922078 JNAVDCPCEKESMA-UHFFFAOYSA-N 474.342 6.628 10 1 JKCF Oc1ccc(-c2ccc(C(F)(F)F)cc2)cc1[C@@H]1c2ccsc2CCN1Cc1cccnc1 962991730 FBVWQELFKOKQMN-VWLOTQADSA-N 466.528 6.682 10 1 JKCF O=C1CS[C@@H](c2ccccc2O)N1c1ccc(-n2c(-c3ccccc3)nc3ccccc3c2=O)cc1 6006371 WPSHKLKNEQMNMT-LJAQVGFWSA-N 491.572 5.537 10 1 JKCF CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)c(O)c1)O2 15214301 SRKJFBOJYRJRNL-JKVPGZLTSA-N 492.612 7.177 10 1 JKCF O=C(c1cc(-c2ccc(Cl)cc2)cs1)N1N=C(c2cccnc2)C[C@H]1c1ccccc1O 71281424 ATAUOOPVMMPBEK-QFIPXVFZSA-N 459.958 6.161 10 1 JKCF COc1ccc(C(=O)N2N=C(c3cc(Br)ccc3O)C[C@@H]2c2ccc(C)cc2)cc1 299833864 AFHIZAGAVXGPBA-JOCHJYFZSA-N 465.347 5.463 10 1 JKCF COC(=O)c1ccc(Oc2ccc3nc([C@H]4Nc5ccc(Cl)cc5[C@H]5C=CC[C@H]54)[nH]c3c2)cc1 587078047 FVRQKYKMNYLWKS-DFIYOIEZSA-N 471.944 6.622 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc3c4c(c2O)C(C)(C)CCN4CCC3(C)C)N1 587794007 SIQOBWYHZULGDV-FPTDNZKUSA-N 487.457 6.086 10 1 JKCF COc1ccc(C[C@@]2(c3ccc(OC)cc3O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587808007 MRTIPRDMCVUQMM-BZQUYTCOSA-N 486.381 5.332 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(C(=O)C(=O)c3ccccc3)cc2)N1 587815880 QWTCSXMFAUJJMG-MQNRADLISA-N 466.350 5.452 10 1 JKCF Cc1ccc(O)c([C@@]2(CC(=O)c3ccco3)N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587828170 MPLQNXWNBANHPE-QKFKETGDSA-N 458.327 5.246 10 1 JKCF Cc1ccc(-n2c(C)cc3c2CCC[C@@]32c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)cc1 962642060 TYXTXSPWTIZDNT-RYCFQHDISA-N 473.664 6.421 10 1 JKCF Oc1ccc([C@@H]2Oc3cc(O)ccc3[C@@H]3[C@@H](c4ccc(O)c(O)c4)c4c(O)cc(O)cc4[C@H]23)cc1 2356688510 CDBIQJLMFVWZLB-WHENYANWSA-N 470.477 5.067 10 1 JKCF COc1cc(C=Cc2ccccc2)c2c(c1)O[C@H](c1cc(O)c(O)c(OC)c1)[C@@H]2c1ccccc1O 2356725897 BSHPAMABILZPEW-PQHLKRTFSA-N 482.532 6.257 10 1 JKCF Cc1cc(Nc2ccc(Nc3ccccc3)c(S(=O)(=O)O)c2)c2c(c1N)C(=O)c1ccccc1C2=O 40424536 IOMYNZZUVXABLN-UHFFFAOYSA-N 499.548 5.087 10 1 JKCF COc1ccc(F)cc1C(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(S(N)(=O)=O)cc2)c1C 40949689 BVCWEXFYPSDGGF-UHFFFAOYSA-N 498.963 5.132 10 1 JKCF Cc1ccc2c(c1)c1c(n2C(=O)c2ccc(Cl)cc2)[C@@H]2N(CC1)C(=O)c1ccccc1N2C 95554254 ADNSWRJXGGBQOT-VWLOTQADSA-N 455.945 5.439 10 1 JKCF CCOc1cc(C/N=N/c2nc(O)c(CC(=O)O)s2)ccc1OCc1ccc(Cl)cc1Cl 169688713 JPBSCHZEKGSACB-SHHOIMCASA-N 496.372 6.044 10 1 JKCF Nc1ccc(Oc2ccc3nc(C[C@@H]4CC(=O)Oc5cccc(Br)c54)[nH]c3c2)cc1 587003686 MYSXIGRVOAUTNM-CYBMUJFWSA-N 464.319 5.335 10 1 JKCF Cc1c([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc2n1Cc1ccccc1F 587730059 WRRHHFDGQBYVMN-WZQKQDCOSA-N 481.384 6.662 10 1 JKCF COc1ccc(C[C@@]2(c3ccc(OC)cc3O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587811134 VKPLRDXLSDTYTC-BZQUYTCOSA-N 486.381 5.332 10 1 JKCF COc1cc(O)c2c(c1)OC(c1ccccc1)=C[C@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 587837276 FFWWMKHIFNAMGM-HWRSSNJWSA-N 482.349 5.514 10 1 JKCF CCOC(=O)CCc1ccc(-c2ccc(Br)cc2)n1-c1cccc(Br)c1N 587936566 WJPROFPVDYVUFW-UHFFFAOYSA-N 492.211 5.747 10 1 JKCF CC[C@@H]1[C@@H](CCCO)CC[C@]12CC(c1cc(O)c(O)c3c(O)cccc13)=Cc1cc(O)c(O)cc12 2356530932 MGYGLEVLZVUFGU-PLEDTNGHSA-N 476.569 5.759 10 1 JKCF CCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)c(OC)c1 26845020 IMWSLXHEWYYRMA-UHFFFAOYSA-N 494.573 5.980 10 1 JKCF CN(c1ncccc1-c1ccc2c3[nH]ncc3c(=O)n(CC(F)(F)F)c2c1)C1CCCCC1 205073153 WSKXRDQEZQQOCZ-UHFFFAOYSA-N 455.484 5.271 10 1 JKCF Cc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n1-c1cc(C(F)(F)F)ccc1Cl 587504024 DSXTZMHGLXRPRU-DEOSSOPVSA-N 473.922 7.352 10 1 JKCF COc1ccc(O)c([C@]2(CC(=O)c3ccccc3)N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587808728 OLSPMGJZMKZWGD-BZQUYTCOSA-N 484.365 5.353 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](/C=C\c2ccc(O)cc2)(c2ccc(O)cc2O)N1 587821684 JRCHXBXGLRGGBE-VUVWFTDPSA-N 470.338 5.196 10 1 JKCF CC1=CC[C@@H]2C(C)(C)C[C@H](O)C[C@]2(C)[C@H]1CC[C@H](C)CCOC(=O)C=Cc1ccc(O)c(O)c1 2356516799 KFJOEAITVTUVHW-JJKGKUPCSA-N 470.650 6.230 10 1 JKCF CCOc1ccc(C2CCN(Cc3ccc(N(CC)CC)cc3)CC2)cc1NC(=O)c1ccccc1 96285580 HOTPKSLREFUZRO-UHFFFAOYSA-N 485.672 6.563 10 1 JKCF CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)C(=O)N2CCc4c([nH]c5ccccc45)[C@H]2N3C)cc1 169341046 GWXGGMQMEHCZJN-MHZLTWQESA-N 480.568 6.049 10 1 JKCF Nc1ccc(Oc2ccc3nc([C@@H]4C[C@@H]5CCCC[C@H]5N4C(=O)Cc4ccsc4)[nH]c3c2)cc1 587025205 FPLSNYMIUBYQRV-MUEKUWCCSA-N 472.614 6.074 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](/C=C\c2ccccc2)(c2cc(Cl)ccc2O)N1 587705643 ZHTBNBNLNYWCRG-JBPCIIHASA-N 472.785 6.438 10 1 JKCF Cc1cccc(C(=O)C[C@@]2(c3ccccc3O)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587830964 GOZAKBSHTVSEBN-LMKMVOKYSA-N 468.366 5.653 10 1 JKCF Cc1cc2c(n1-c1ccc3c(c1)OCO3)CC(C)(C)C[C@@]21c2ccc(F)cc2C[C@H]2CCCN21 963101236 JQLPXODIJCEWNY-ONOMSOESSA-N 458.577 5.890 10 1 JKCF COc1cc(NC(=O)c2cc(O)c(O)c(CC=C(C)C)c2)c(C/C=C(\C)CCC=C(C)C)c(OC)c1 1772579181 DBEOMMQIQLHMPV-CIAFOILYSA-N 493.644 7.111 10 1 JKCF CCOC(=O)N1CCc2c(sc(NCc3cccc(F)c3)c2C(=O)Nc2ccc(OC)cc2)C1 2909694 OCWRZZSHJNPBKR-UHFFFAOYSA-N 483.565 5.275 10 1 JKCF CN(CCCNc1c2ccccc2nc2ccccc12)CCCNc1c2ccccc2nc2ccccc12 5432479 YRQLDWJNQWMQLN-UHFFFAOYSA-N 499.662 7.325 10 1 JKCF COc1ccc([C@H]2Sc3ccccc3-n3c(CNCCc4ccc(OC)c(OC)c4)ccc32)cc1 13651967 FUMZQPBWMHAUOB-GDLZYMKVSA-N 486.637 6.031 10 1 JKCF CC(C)c1ccc2[nH]c(O)c(/N=N/C(=O)c3cccc(S(=O)(=O)Nc4ccc(Cl)cc4)c3)c2c1 101892309 PIXHKFNVBYMRQV-BYYHNAKLSA-N 496.976 6.375 10 1 JKCF COc1ccc([C@@H]2/C=C/CN(Cc3ccc(N(C)C)cc3)CC(=O)N2Cc2ccc(F)cc2)cc1 169305858 HDPOTAKAJXRKDQ-WHIPERCESA-N 473.592 5.042 10 1 JKCF CCCC[N+]1=C(/C=C/C=C2/N(C)c3ccccc3C2(C)C)C(C)(C)c2cc(Br)ccc21 299844524 CMGQFHMJMMKOAF-UHFFFAOYSA-N 478.498 7.493 10 1 JKCF Nc1ccc(Oc2ccc3nc(/C=C/c4ccc(-c5ccc(Br)cc5)o4)[nH]c3c2)cc1 586997129 BPOKFHFGUJZCLP-SDNWHVSQSA-N 472.342 7.130 10 1 JKCF Cc1ccc2c3c(c4c(nc13)-c1cc(O)c(O)cc1[C@@]1(C)CCCC(C)(C)[C@H]41)-c1ccccc1C2=O 587101210 KRGGYPBWUAFEEQ-XDFJSJKPSA-N 475.588 7.398 10 1 JKCF CN(C)c1ccc(N=Nc2ccc(-c3nc4ncc(I)cc4[nH]3)cc2)cc1 587194716 AIFWMWZUUWFFLB-UHFFFAOYSA-N 468.302 5.711 10 1 JKCF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2ccccc2C(=O)c2c(NC(C)C)ccc(NC(C)C)c21 587387088 MWZZADADWLZRAY-GDLZYMKVSA-N 469.585 5.671 10 1 JKCF Cc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1cc(Cl)cc(Cl)c1 587701591 NZQCLMMVBVHJHJ-KPWVOAKYSA-N 482.224 6.926 10 1 JKCF CCOC(=O)Cc1c(C)n(Cc2ccccc2)c2ccc(OCCCN3CCCCCC3)cc12 653730575 VMONSNCEZWFAOW-UHFFFAOYSA-N 462.634 5.749 10 1 JKCF COc1cccc2c(Nc3ccc(NC(=O)Nc4ccccc4)cc3)c3ccc([N+](=O)[O-])cc3nc12 653774631 YYKAAUHKMHPHDH-UHFFFAOYSA-N 479.496 6.692 10 1 JKCF O=C(c1ccc(-c2ccc(Cl)cc2)s1)N1N=C(c2cccnc2)C[C@H]1c1ccccc1O 71294899 YYZRXWKRWAPYMY-NRFANRHFSA-N 459.958 6.161 10 1 JKCF O=C1c2ccccc2C(=O)c2c1ccc1nc([C@H](Oc3ccc(F)c(F)c3)c3ccccc3)[nH]c21 587151060 PIQXSQXXNHMXRJ-HHHXNRCGSA-N 466.443 5.785 10 1 JKCF COC(=O)c1ccc(F)c(-c2cccc([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c2O)c1 587716251 JOIZKCGEBYXSAK-AMXDTQDGSA-N 488.328 5.510 10 1 JKCF CCOC(=O)c1ccc(-n2c(C)cc([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c2C)cc1 587751257 LUTMPAHQNKGCBF-BSEYFRJRSA-N 485.397 5.796 10 1 JKCF CN(C)c1ccc([C@@H]2NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)cc1Br 963819937 YZAUJMQLICDAGJ-VWLOTQADSA-N 476.418 5.811 10 1 JKCF Oc1ccccc1[C@H]1CC(c2ccc(F)cc2)=NN1c1nc(-c2ccc(C(F)(F)F)cc2)cs1 1857553220 VEHYYXMYNHHXDQ-JOCHJYFZSA-N 483.490 7.029 10 1 JKCF CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)cc(-c2cccc(Cl)c2)c1O 28010878 BEDMUOYXMBXTDC-UHFFFAOYSA-N 466.412 7.500 10 1 JKCF Cc1c(-c2ccccc2)cc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1cccc(C(=O)O)c1 40566096 OFGOOYDFBDLIDV-UHFFFAOYSA-N 493.990 8.050 10 1 JKCF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccccc2C(=O)c2c(NC)ccc(Br)c21 587458253 IPJAIRRLOSLFHF-AREMUKBSSA-N 492.369 5.602 10 1 JKCF COc1ccccc1NC(=S)N1N=C(c2c(O)ccc3ccccc23)C[C@H]1c1ccccc1OC 1857617025 JKZSWFHLIKEAKI-QHCPKHFHSA-N 483.593 6.111 10 1 JKCF Oc1ccc2ccccc2c1[C@H](Nc1nc2c(Cl)cccc2s1)c1ccc2ccccc2c1 169352035 HWLMCWYHTLLRBY-AREMUKBSSA-N 466.993 8.163 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2cc(Cl)ccc2O)(c2ccccc2Cl)N1 587695081 JAXDVJDDQFOIOV-AMXDTQDGSA-N 481.192 6.427 10 1 JKCF Cc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1ccc2ccccc2c1 587754408 YLSWALTTZHNQFW-QWXGXRTQSA-N 463.394 6.773 10 1 JKCF Oc1cc2ccc1Oc1cc(cc(O)c1O)CCc1ccc(c(O)c1)-c1c(O)cccc1CC2 653873834 XQKBABSLNVNZJB-UHFFFAOYSA-N 456.494 5.558 10 1 JKCF C[C@@]1(CC(=O)Nc2ccc(N=Nc3ccccc3)cc2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962979587 TUGZLXFHDGIVAM-CPJSRVTESA-N 498.917 5.877 10 1 JKCF O=C1c2ccccc2C(=O)c2c1nnn2-c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 1911574731 VDNMVRTUEABETC-UHFFFAOYSA-N 487.359 5.747 10 1 JKCF CC(C)=CCCC(C)=CCc1cc2c(=O)cc(-c3ccc(O)c(O)c3)oc2c2c1OC(C)(C)C=C2 2356617891 WDPMUMJJJBIQNX-UHFFFAOYSA-N 472.581 7.291 10 1 JKCF Nc1ccc(CNC(=O)C[C@@H]2c3ccccc3N=C(N3CCCCC3)N2c2ccccc2)cc1 3949879 NEMYASVJMUEWED-AREMUKBSSA-N 453.590 5.010 10 1 JKCF in-vivo CN/N=N/c1ccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1Cl 28704724 ORKOWUCKOXFVBC-UHFFFAOYSA-N 472.940 5.714 10 1 JKCF CCOC(=O)[C@]1(N)[C@@H]2C[C@@H](C[C@H]2c2cccc(Nc3ccc(N)cc3)c2)[C@H]1Sc1ccccc1 169308350 UNERZHAOJDVDOW-FCBJYRCWSA-N 473.642 5.557 10 1 JKCF COc1cc(O)c([C@@]2(Cc3ccccc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(OC)c1 587807298 MQFNUXAIPISEHF-MQNRADLISA-N 486.381 5.332 10 1 JKCF O=C(O)c1ccccc1-c1ccc(/C=C2\C(=O)N(c3ccc(F)cc3)N=C2c2ccccc2)o1 653838817 XKQCHIXXQNMHLJ-KQWNVCNZSA-N 452.441 5.618 10 1 JKCF CC(=O)c1ccc2c(c1)[C@H](c1ccc(C)n1-c1ccccc1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962630821 QCZJJEXWDRXYCT-LOSJGSFVSA-N 474.557 5.324 10 1 JKCF CN(C)c1ccc([C@]2(c3ccccc3)N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc1 963177453 JXHWOQJFOFIAGC-RDPSFJRHSA-N 474.910 5.316 10 1 JKCF O=C(O)c1cccc(-c2ccc(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)o2)c1Cl 45315594 BMQNZKSRUGIGNM-UYRXBGFRSA-N 469.971 5.742 10 1 JKCF O=C(Nc1ccccc1)N(Cc1cc(Br)cc(Br)c1O)c1ccc(F)cc1 72175783 HATFQYBFRVHEMC-UHFFFAOYSA-N 494.158 6.295 10 1 JKCF COc1ccc(NC2=NC(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3ccccc3)S2)c(OC)c1 96905742 HXAJHWMWIRMUPB-IWIPYMOSSA-N 482.565 5.639 10 1 JKCF CCN(CC)c1ccc([C@@H]2C3=C(O)C[C@@H](c4ccco4)CC3=Nc3ccccc3N2C(C)=O)cc1 103902986 VVXBGUPGHZXNLK-KCWXNJEJSA-N 469.585 6.696 10 1 JKCF Nc1ccc(Oc2ccc3nc(-c4cc(Br)cnc4NCc4ccccc4)[nH]c3c2)cc1 587000718 PTVIKAVNNOIXBY-UHFFFAOYSA-N 486.373 6.374 10 1 JKCF COc1cccc(NC(=S)N2N=C(c3cc(OC)ccc3O)C[C@H]2c2cccc3ccccc23)c1 1772635596 HZPFZQDHDBAOER-SANMLTNESA-N 483.593 6.111 10 1 JKCF CC1=NN(c2cc(F)c(O)c(F)c2)C(=O)/C1=C\c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1 1857614085 NDNGDPDEENYHDH-YBEGLDIGSA-N 453.401 5.262 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cc(Br)cc(Cl)c3[nH]1)[C@@H]1CC=C[C@@H]21 587272538 URNCIWWBWPJGKV-VFVRVIDISA-N 459.731 6.022 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(Cl)cc2)(c2ccc(O)c(O)c2)N1 587702995 QFXUEHRMSYQCSA-VERVWZFWSA-N 462.746 5.479 10 1 JKCF CC(=O)N[C@H](C)c1nc(-c2ccc(OCCN3c4ccccc4Oc4ccccc43)cc2)no1 1772614117 FBUFIVDJQRSOFP-QGZVFWFLSA-N 456.502 5.257 10 1 JKCF CC(C)(C)c1ccc(Oc2ccc(-c3cnc(-c4cc(O)c(O)c(Br)c4)o3)cc2)cc1 1857607132 RJISAQNGYRJSPI-UHFFFAOYSA-N 480.358 7.272 10 1 JKCF CCCCCCN(C)c1ccc(Nc2c3ccc(N(C)C)cc3nc3cc(N(C)C)ccc23)cc1 26579406 BQQFOJLNKQJPAR-UHFFFAOYSA-N 469.677 7.280 10 1 JKCF Cc1ccc(O)c(C2=NN(C(=S)Nc3ccccc3)[C@@H](c3ccc(N4CCOCC4)cc3)C2)c1 49034861 BRRPTHIODVDBAQ-RUZDIDTESA-N 472.614 5.085 10 1 JKCF CC[C@@H](C)Cn1c(-c2ccc(N3CCCC3)cc2)nc2c(NCCc3ccccc3F)ncnc21 82180707 XJKOJUBAICOHEH-HXUWFJFHSA-N 472.612 5.933 10 1 JKCF CCCOc1cc2nc([C@@H]3Nc4c(C)cc([N+](=O)[O-])cc4[C@@H]4C=CC[C@@H]43)[nH]c2cc1Br 587271945 LREZUKHTGQQKHJ-ZCCHDVMBSA-N 483.366 6.157 10 1 JKCF Cc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1ccc(OCC(=O)O)cc1 587749756 FFMKQVPQAMTOKQ-OZAJXLCCSA-N 487.369 5.083 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(C34CC5CC(CC(C5)C3)C4)ccc2O)N1 587823714 VRGOOWGOAJLERF-MEAVXBFBSA-N 470.426 6.385 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccc3ccccc3c1Oc1cc(O)cc(O)c12 587840343 IOIJPONUTVITEL-NRRJATNASA-N 492.344 6.084 10 1 JKCF O=C(CNCc1ccccc1)N[C@@H](c1ccccc1Cl)c1cc(Cl)c2cccnc2c1O 40404297 UCPKPRVNGGFKLI-QHCPKHFHSA-N 466.368 5.243 10 1 JKCF CNc1ccc(NC)c2c1C(=O)c1ccccc1[C@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587334509 JSCDLJQYMKQBPC-FREGXXQWSA-N 494.522 5.462 10 1 JKCF COc1ccccc1Oc1ccc(-c2nc(-c3cc(C)n(-c4ccccc4F)c3C)cs2)cc1 587922217 LKCONXJSRICQFM-UHFFFAOYSA-N 470.569 7.825 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc(-c4ccc(S(=O)(=O)N(C)C)cc4)n3)c2C)c1 587924110 FZBOWSBOFUGWTO-UHFFFAOYSA-N 483.684 5.857 10 1 JKCF CC(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](N=[N+]=[N-])C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 1772571657 PRDWMRBOJLEHMW-CJGROPTRSA-N 497.724 7.666 10 1 JKCF COc1ccc2c(c1)c1c(n2C(=O)c2ccc(Cl)cc2)[C@@H]2N(CC1)C(=O)c1ccccc1N2C 95554603 LWEKMYQCGHCFAH-VWLOTQADSA-N 471.944 5.139 10 1 JKCF O=C(c1ccc(Cl)nc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(OC(F)(F)F)cc1 201668262 QVPJDVCQYXZABM-UHFFFAOYSA-N 491.274 5.319 10 1 JKCF CCCCCn1c(-c2ccc(N3CCCC3)cc2)nc2c(NCc3ccc(C)cc3)ncnc21 82179184 ZTFVWHJSZGKTNV-UHFFFAOYSA-N 454.622 6.204 10 1 JKCF Cc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1ccc2c(c1)OCCO2 587751278 LWPPKUXGAHEJDG-OZAJXLCCSA-N 471.370 5.391 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](/C=C/c2ccc(O)cc2)(c2ccc(O)cc2O)N1 587820843 FUMWXYKAYUTDQU-UIUOXSNXSA-N 470.338 5.196 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C(c3ccc(O)cc3)Oc3cccc(O)c32)N1 587836742 BCFNNOMBMXTKQV-RKNYENMMSA-N 468.322 5.211 10 1 JKCF COc1ccc(C2=COc3cc(O)cc(O)c3[C@]23N[C@H](C)Cc2ccc(F)c(Br)c23)cc1 587837161 DAGJABYUVMRPHE-SHZVTRLKSA-N 498.348 5.219 10 1 JKCF CCCN(c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1)[C@@H](C(=O)O)c1ccccc1 13732465 IBOMUNBFESSIAD-AREMUKBSSA-N 456.590 5.701 10 1 JKCF COc1ccc(COc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)cc1 13782274 WURLDNZJGUQAHB-NDEPHWFRSA-N 481.548 5.613 10 1 JKCF C/C(=C\C[C@@]12O[C@@]1(C)C(=O)c1ccccc1C2=O)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C 100349824 KUTXFBIHPWIDJQ-LDVLQDMVSA-N 466.706 8.369 10 1 JKCF CCOC(=O)[C@]1(N)[C@H]2C[C@H](c3cccc(Nc4ccc(N)cc4)c3)[C@H](C2)[C@H]1Sc1ccccc1 169308349 ABIZFOLNWICUKV-HRRPPENISA-N 473.642 5.557 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cccc(OCc4ccccc4)c3[nH]1)[C@H]1CC=C[C@H]21 587275343 CHOJTQOJJKQLJT-RLSLOFABSA-N 452.514 6.185 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CSC2CCCCC2)(c2ccc(O)cc2O)N1 587842429 DUISKNSBJVZGTI-QKFKETGDSA-N 480.443 5.843 10 1 JKCF O=C(O)c1ccc(/C=C2\SC(=S)N(CCCc3cccc(C(F)(F)F)c3)C2=O)cc1 1911586927 LWRBEVJKAMPYBT-ATVHPVEESA-N 451.491 5.238 10 1 JKCF Cc1cc(C(=O)O)ccc1-c1ccc(-c2nc3c4c(ccc3[nH]2)C(=O)c2ccccc2C4=O)cc1 586878670 CUHJGZYTVDIHFG-UHFFFAOYSA-N 458.473 5.679 10 1 JKCF Nc1ccc(Oc2ccc3nc(-c4ccccc4OCc4ccc(Br)cc4)[nH]c3c2)cc1 586998729 OTKOKAOIEPAVNH-UHFFFAOYSA-N 486.369 6.946 10 1 JKCF O=C1c2ccccc2C(=O)c2c1ccc1nc(/C=C/c3cc(Br)c4c(c3)OCCO4)[nH]c21 587002911 YWZLSUSTCJNZCY-VMPITWQZSA-N 487.309 5.042 10 1 JKCF Cc1cc(Cl)cc2c(-c3nc4ccccc4c4ccccc34)c(-c3ccc(N(C)C)cc3)[nH]c12 587624768 QYGPOYHIKKSSDY-UHFFFAOYSA-N 461.996 8.231 10 1 JKCF Cc1ccc([C@]2(CC(=O)c3cccc(F)c3)N[C@H](C)Cc3ccc(F)c(Br)c32)c(O)c1 587727649 BZEGAAZMWCLLCI-BZQUYTCOSA-N 486.356 5.792 10 1 JKCF CSc1ccc(-c2ccc(C)n2-c2ccc(N3CCN(C)CC3)c(Br)c2)cc1 587935183 CGYDXADCOHWSEA-UHFFFAOYSA-N 456.453 5.689 10 1 JKCF CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(N2CCC(c3ccc(F)cc3)CC2)cc1 145932015 ZNBAXIPHEFMSPS-UHFFFAOYSA-N 491.010 6.003 10 1 JKCF CC1=NC(SCc2ccccc2)=N[C@@H](c2ccc(O)cc2O)[C@@H]1C(=O)Nc1ccc(C)cc1 169723169 OVJBXXJEHMNNGX-RPWUZVMVSA-N 459.571 5.466 10 1 JKCF CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)C[C@H](F)[C@@]12O[C@]1(C)C(=O)c1ccccc1C2=O 253635249 WTGQWLUSXMCIFY-LCYJFBEVSA-N 486.712 8.397 10 1 JKCF Cc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)n1-c1cccc2ccccc12 587580491 YEZDMUUGMPNZKM-POURPWNDSA-N 461.517 6.656 10 1 JKCF Cc1ccc(O)c([C@@]2(CC(=O)c3ccco3)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587829423 QZTUGWIEJPMVNI-PSLXWICFSA-N 458.327 5.246 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@H]3C(C)(C)CCC[C@]3(C)c3cc(O)c(O)cc32)N1 587830680 FLZQOBSDXJQVRH-KFHQFMGZSA-N 488.441 6.265 10 1 JKCF CC(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@H](N=[N+]=[N-])C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 1772571658 PRDWMRBOJLEHMW-QYEHROKOSA-N 497.724 7.666 10 1 JKCF Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3ccccn3)cc12 1857610488 SABWVCVUBAMCIM-UHFFFAOYSA-N 489.575 5.997 10 1 JKCF CC(C)=CCCC(C)=CCc1c(O)c(O)c2c(c1CC=C(C)C)OC[C@H](Cc1ccc(O)cc1)C2=O 2356421762 SKJPIPUYKGSVAM-QHCPKHFHSA-N 490.640 6.981 10 1 JKCF CCOC(=O)[C@H]1[C@@H]2CC[C@H](C[C@H]1OC(=S)Nc1ccc(/N=N/c3ccc(N(C)C)cc3)cc1)N2C 26836473 YFRYSHSHJHHONT-RHIXVBKLSA-N 495.649 5.296 10 1 JKCF Cc1ccc(Cl)c(Nc2ccccc2/C=C2\SC(=S)N(CC(=O)O)C2=O)c1Cl 27764336 RKZKRLNUQXXUOX-ZSOIEALJSA-N 453.372 5.331 10 1 JKCF CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCC[C@@H]2N(C)c1ccc(OC)c2ccccc12 29052919 CIGDMCHLABXMIY-NDEPHWFRSA-N 480.652 7.558 10 1 JKCF Oc1ccc2ccccc2c1[C@@H](Nc1nc2ccccc2s1)c1cccc(Cl)c1Cl 169351669 OOIYIULLGMYHRW-QHCPKHFHSA-N 451.378 7.663 10 1 JKCF O=C1c2ccccc2C(=O)c2c1ccc1nc([C@@H](Oc3ccc(F)c(F)c3)c3ccccc3)[nH]c21 587151064 PIQXSQXXNHMXRJ-MHZLTWQESA-N 466.443 5.785 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3[nH]c(Cl)nc(C(F)(F)F)c-3n1)[C@H]1CC=C[C@@H]21 587271799 IWSPUYZDYTXCAN-NRUUGDAUSA-N 450.808 5.020 10 1 JKCF CCN(CC)c1ccc([C@@]2(c3ccccc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587743104 VFXNYSYDTAGIAM-HFJWLAOPSA-N 467.426 6.261 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(C34CC5CC(CC(C5)C3)C4)ccc2O)N1 587823713 VRGOOWGOAJLERF-IQRJJLIGSA-N 470.426 6.385 10 1 JKCF CCC(C)(C)c1ccc(O)c([C@]2(C)N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c1 963171800 BZXFNEREMGBUEW-AOMKIAJQSA-N 455.904 5.614 10 1 JKCF COc1cccc(CC(=O)O[C@@H]2CCC(C)(C)c3ccc4c(c32)C(=O)C(=O)c2c(C)coc2-4)c1 84687589 ZJMKZXTVHGQJIG-HXUWFJFHSA-N 458.510 5.541 10 1 JKCF COc1ccc(CC(O)=C2C(=O)N(c3ccc(Cl)cc3)N(c3ccc(Cl)cc3)C2=O)cc1 101064627 KGVRKKATPDFUHR-UHFFFAOYSA-N 469.324 5.352 10 1 JKCF CC(C)c1ccc2[nH]c(O)c(/N=N/C(=O)c3cccc(S(=O)(=O)Nc4cccc(Cl)c4)c3)c2c1 102488017 KOQVBHQLLBMFKA-BYYHNAKLSA-N 496.976 6.375 10 1 JKCF Cc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(-c3cnco3)cc2)cc1 201668304 SJMKKBKXXFRSAW-UHFFFAOYSA-N 452.919 5.335 10 1 JKCF Cc1c([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc2n1Cc1ccc(Cl)cc1 587695765 JLSVWAKEQGAJJO-WZQKQDCOSA-N 497.839 7.177 10 1 JKCF Cc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1ccc(C(C)C)cc1 587751637 NGYFXERYXUNOOY-MQNRADLISA-N 455.415 6.743 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](/C=C/c2ccc(N(C)C)cc2)(c2ccccc2)N1 587757035 UDVRFONOONULGN-FLBUSCQOSA-N 465.410 6.145 10 1 JKCF O=C(O)[C@@H](Cc1ccccc1)N1C(=O)/C(=C/c2cccc(Oc3ccc(F)cc3)c2)SC1=S 96923613 FDMYUKVAQJJYOT-JHRFGPFWSA-N 479.554 5.515 10 1 JKCF C[C@@H]1C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@H](N)[C@@H]1N=[N+]=[N-] 261115841 ITZFJBWSRFGJFS-VXRMTAITSA-N 481.482 5.333 10 1 JKCF Cc1ccc([C@]2(CC(=O)c3ccco3)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(O)c1 587827834 LQGICODDAGSELR-PSLXWICFSA-N 458.327 5.246 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C(c3ccccc3)Oc3cccc(O)c32)N1 587838554 NWHRVTWNXMNRGT-LFPIHBKWSA-N 452.323 5.505 10 1 JKCF Cc1cc(-c2csc(-c3ccc(NC(=O)CC4CCCC4)cc3)n2)c(C)n1-c1ccccc1F 587922961 ZJJLNSIPKWRSLK-UHFFFAOYSA-N 473.617 7.543 10 1 JKCF COc1ccc(-c2ccc(CCC(=O)O)n2Cc2nc3ccccc3n2Cc2cccc(F)c2)cc1 587946459 UODKNQUTSUJWTQ-UHFFFAOYSA-N 483.543 5.766 10 1 JKCF Oc1cc(O)c([C@@]2(Cc3ccccc3)c3ccccc3C[C@@H]3CN(c4ccccc4)CCN32)c(O)c1 962642991 OVFSQQXLSZYEMP-OOWIMERYSA-N 478.592 5.037 10 1 JKCF COc1ccc(N2CCN(CCc3ccc(COc4ccc5c(c4)CCCC5)cc3)CC2)cc1 1857536918 KNZACKLUUGWEFQ-UHFFFAOYSA-N 456.630 5.518 10 1 JKCF Cc1ccc2c(C)c(O)c(O)cc2c1CC[C@]12OC(=O)[C@@]3(C)CC[C@@](C)(CCC1(C)C)[C@H]2C3 2356629636 MNOFWIGNEQZDMR-HYJYBNJOSA-N 450.619 6.729 10 1 JKCF CC[C@@H](C)n1ncc(I)c1-c1nc2cc(Oc3ccc(N)cc3)ccc2[nH]1 587181690 ZQSBPSXBEDGVKU-GFCCVEGCSA-N 473.318 5.377 10 1 JKCF Cc1cc(O)c([C@@]2(c3ccccc3Cl)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1Cl 587693157 MJHVUURZHIXSOM-JCQPUDPBSA-N 495.219 6.735 10 1 JKCF CCN1CCN(c2ccc([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c(Cl)c2)CC1 587700548 ZEUSCVNRKVADOL-RCDICMHDSA-N 466.826 5.007 10 1 JKCF O=C([C@@H]1Cc2ccccc2[C@@H](c2ccc(N3CCCCC3)c(Br)c2)N1)C(F)(F)F 962760514 FTAAMMFOCJSYOY-AZUAARDMSA-N 467.329 5.175 10 1 JKCF CCCc1ccc(-n2c(C)cc([C@@H]3N[C@@H](C(=O)O)Cc4cc(C(F)(F)F)c(Cl)cc43)c2C)cc1 963169144 HEHZYOAQVGCXRT-RPWUZVMVSA-N 490.953 6.407 10 1 JKCF Nc1ccc(Oc2ccc3[nH]c(-c4ccc(C(F)(F)F)nc4OCC(F)(F)F)nc3c2)cc1 587091435 KSMDUJYLFKVGRY-UHFFFAOYSA-N 468.357 5.959 10 1 JKCF Cn1c2c(c3cc(Br)ccc31)CCc1c-2nc2cccc3c2c1-c1ccccc1C3=O 587101494 HHSNJOPFYLQFKG-UHFFFAOYSA-N 465.350 6.466 10 1 JKCF C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C(=O)C(=O)CC[C@@]43C)[C@@H]1CC[C@]21CC(=O)c2ccc3c(c2O1)CCCC3 587530424 UPHZIIYXOIWUPU-VITYUMTOSA-N 474.641 6.060 10 1 JKCF CN(C)c1ccc(-c2[nH]c3cc([N+](=O)[O-])ccc3c2-c2nc3ccccc3c3ccccc23)cc1 587647247 SPQVQZYZGHQVJK-UHFFFAOYSA-N 458.521 7.178 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(Br)cc(Br)c2O)N1 587679551 QXAXZDHDFGSGSY-ZIDLFYJRSA-N 493.996 5.442 10 1 JKCF Cc1cc([C@@H]2c3ccsc3CCN2Cc2cccnc2)c(C)n1-c1cccc(C(F)(F)F)c1 962998289 UMXKXLJTPQNEHF-VWLOTQADSA-N 467.560 6.717 10 1 JKCF COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)[C@@H]4CC(=O)c5c(cc(O)c(O)c5C=O)[C@]4(C)CC[C@@]3(C)[C@H]2C1 13916080 CRDQMRNVBQGOTH-XITCEVHJSA-N 496.644 5.957 10 1 JKCF biogenic C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(C(C)(C)C)cc(Br)c2O)N1 587679036 PPSQRLWITJKXHP-MLCYQJTMSA-N 471.208 5.977 10 1 JKCF Cc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1cccc(Cl)c1Cl 587691258 AFXUGYJNAWDQFM-RKFFSXRUSA-N 482.224 6.926 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1c(O)cc(O)cc1Oc1ccc3ccccc3c12 587838928 DKNMKJWZUIKSTR-WHDAMIPWSA-N 492.344 6.084 10 1 JKCF CC(C)c1ccccc1OC[C@@]1(c2ccc(O)cc2O)NCCc2c(Cl)cc(Cl)cc21 963126309 XASDWMAPWMTRKX-VWLOTQADSA-N 458.385 5.996 10 1 JKCF Cc1cccc2c1[C@](c1c(O)cccc1F)(C(F)(F)F)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963862531 BFGQPTMJROCRHY-CMJOXMDJSA-N 483.458 5.282 10 1 JKCF CCCCCn1c2ccc([C@@H]3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3 49785963 BKGLPAQWGRAOEM-VWLOTQADSA-N 482.628 5.969 10 1 JKCF CC(C)=CCC/C(C)=C\Cc1c([C@@H]2CC(=O)c3c(cc4c(c3O)C=CC(C)(C)O4)O2)ccc(O)c1O 238785835 NWOAUZRIIYJJIS-WVDNMSGXSA-N 490.596 6.929 10 1 JKCF Cc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)n1-c1ccc(OC(F)F)cc1 587557985 UIOWTKFTBCKVMT-JYFHCDHNSA-N 477.463 6.104 10 1 JKCF COc1ccc([N+](=O)[O-])cc1-n1c(C)cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C 587575616 JTWNXBSFBGUJCD-RPLLCQBOSA-N 486.480 5.419 10 1 JKCF CCCCC[C@]1(c2c(O)cc(OC)c(Cl)c2O)N[C@@H](C)Cc2ccc(F)c(Br)c21 587691772 HVVHLYGYNHBZLU-YTEVENLXSA-N 486.809 6.020 10 1 JKCF COc1cc(O)c([C@]2(/C=C\c3ccccc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(O)c1 587807772 MGTRZRKIKPIBFV-CQLRIJAASA-N 484.365 5.499 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C(c3ccc(O)cc3)Oc3cccc(O)c32)N1 587839801 UWDGRWLJPMVFKQ-OZAJXLCCSA-N 468.322 5.211 10 1 JKCF O=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1-c1ccc(Oc2ccc3c(c2)CCC3)c(F)c1 587944821 IMYHVROZBFQZAO-UHFFFAOYSA-N 475.947 7.235 10 1 JKCF C[C@@H](c1ccc(O)cc1)[C@@]1(c2ccc(O)cc2O)NC2(CC2)Cc2ccc(Br)cc21 961615323 OPZJDGXZLRRWFW-MQNRADLISA-N 466.375 5.292 10 1 JKCF O=C(Nc1ccc(CC[S@@](=O)/C=C/c2ccc(O)c(O)c2)cc1)C12CC3CC(CC(C3)C1)C2 1857639730 ZJKLHQJGXRVRIE-PUHNBFPTSA-N 465.615 5.215 10 1 JKCF O=S(=O)(C1CC1)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(-c4ccncc4)c3)cc2)CC1 1857753157 ZNUDAHYSTUPCDA-OWOJBTEDSA-N 480.033 5.187 10 1 JKCF CC(C)=CCCC(C)=CCC(C[C@]1(O)C(=O)c2cc(O)cc(O)c2C(=O)C1(Cl)Cl)=C(C)C 2356827778 IPKMTXWLHLNELP-DEOSSOPVSA-N 481.416 6.191 10 1 JKCF Oc1cc(O)cc([C@@H]2c3c(/C=C/c4ccc(O)c(O)c4)cc(O)cc3O[C@@H]2c2ccc(O)c(O)c2)c1 5758830 MTYSFTYBAMMIGE-KBAMXCNRSA-N 486.476 5.062 10 1 JKCF Cc1ccc2c(Nc3ccc(NS(=O)(=O)CCCCN)cc3)c3ccc([N+](=O)[O-])cc3nc2c1C 26847742 ILPVMFYQKKCARD-UHFFFAOYSA-N 493.589 5.137 10 1 JKCF CCOC(=O)c1c(NC(=O)c2ccccc2)sc2c(O)c(CNC3CCCCC3)ccc12 45202283 XHMISPXJPBKCQU-UHFFFAOYSA-N 452.576 5.458 10 1 JKCF COc1ccc(N2CCN(c3nccc(Nc4cc(C(C)(C)C)ccc4Cl)n3)CC2(C)C)cc1 53175189 IHRWOVFZDQEOFB-UHFFFAOYSA-N 480.056 6.285 10 1 JKCF CCOc1cc(C)c(Nc2ccnc(N3CCN(c4ccc(OC)cc4)C(C)(C)C3)n2)cc1C 53184379 UCNRFSAPXDVXBW-UHFFFAOYSA-N 461.610 5.350 10 1 JKCF Oc1c(CNCCCCCCNc2c3c(nc4ccccc24)CCCC3)ccc2cccnc12 53243885 ZMOWLNOPFGZJHE-UHFFFAOYSA-N 454.618 6.130 10 1 JKCF COc1ccc(-c2c3c(nc4[nH]nc(-c5ccc(Cl)cc5)c24)-c2ccccc2C(=O)C3=O)cc1 103266870 FSIQSZPBBDZCIG-UHFFFAOYSA-N 465.896 6.000 10 1 JKCF CCN(CC)c1ccc(N=Nc2ccc(-c3cc4c5c(c(O)ccc5n3)C(=O)c3ccccc3-4)cc2)cc1 586988207 GLMVJWALPXFJJG-UHFFFAOYSA-N 498.586 8.080 10 1 JKCF Cc1ccc(O)c([C@]2(c3ccccc3Cl)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587701724 XQYSWPXSEYNHMQ-PSLXWICFSA-N 460.774 6.082 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc(-c4ccc(Br)cc4F)n3)c2C)c1 587924126 GSWYFDADFMCWLU-UHFFFAOYSA-N 473.436 7.508 10 1 JKCF O=C(O)c1ccc(CN2C(=O)/C(=C/c3ccc(OCc4ccccc4)cc3)SC2=S)cc1 1772581034 CJSMMAWCBWHEMU-HMAPJEAMSA-N 461.564 5.365 10 1 JKCF COc1ccc(Nc2ncnc3c2[C@@H](c2ccc(O)c(O)c2)c2c(ccc4ccccc24)O3)cc1 1772590823 WBVXTKGPLIACKX-DEOSSOPVSA-N 463.493 6.079 10 1 JKCF Cc1c([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccc2n1Cc1ccc(Cl)cc1 587694338 GOVMOYAHBLMURJ-HAWMADMCSA-N 497.839 7.177 10 1 JKCF CCN(CC)c1ccc([C@]2(C(F)(F)F)N[C@H](C)Cc3ccc(F)c(Br)c32)c(O)c1 587707794 WXGMLEWOBFRWTD-ODXCJYRJSA-N 475.324 5.480 10 1 JKCF COc1c(O)cc(O)c2c1OC(c1ccccc1)=C[C@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 587840563 ZHPGIJCLIODLOA-ZJWNCGCPSA-N 498.348 5.219 10 1 JKCF O=C1/C(=C\c2cccn2Cc2ccc(F)cc2)c2ccccc2N1c1c(Cl)cccc1Cl 1857640292 XSSUUSNWMJKODK-QNGOZBTKSA-N 463.339 7.201 10 1 JKCF Oc1cc(O)cc(C=Cc2ccc3c(c2)[C@@H](c2cc(O)cc(O)c2)[C@H](c2ccc(O)c(O)c2)O3)c1 2356520708 WYHLSUWJOGFVAX-IZLXSDGUSA-N 470.477 5.356 10 1 JKCF CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CC[C@]12O[C@]1(C)C(=O)c1ccccc1C2=O 253635231 SIMSLAZXHHEKKY-SYAPZQAHSA-N 468.722 8.449 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cc(Br)c(C)c(C)c3[nH]1)[C@H]1CC=C[C@@H]21 587271910 LHRLEGGPYDNCHE-WIEQDCTASA-N 453.340 5.985 10 1 JKCF CCCc1c(O)ccc2c1O[C@@H](c1cc(C)n(-c3ccc(O[C@@H](C)C(=O)O)cc3)c1C)CC2=O 587471477 RJPLBCFEKWMGDH-SSOJOUAXSA-N 463.530 5.311 10 1 JKCF Cc1cc([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1ccc(C(=O)O)cc1 587751635 NFZQAXJNJWGDMI-YEBMWUKDSA-N 471.370 5.492 10 1 JKCF COc1ccccc1Oc1c(Cl)cccc1-n1c(C)ccc1-c1ccc(S(C)(=O)=O)cc1 587941625 QMPHTEHCQQPGPT-UHFFFAOYSA-N 467.974 6.311 10 1 JKCF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@H]2c1cc(C)n(-c2ccc(F)cc2)c1C 963853978 KYYQCFKUZZRACT-KCWPFWIISA-N 492.591 6.268 10 1 JKCF COc1c(-c2ccc(O)c(O)c2)oc2cc(O)c(CC=C(C)CCC=C(C)C)c(O)c2c1=O 2356417960 SFMXXEOUUFGNQC-UHFFFAOYSA-N 452.503 5.526 10 1 JKCF CC[C@@H](C)Cn1c(-c2ccc(N3CCCC3)cc2)nc2c(NCCCc3ccccc3)ncnc21 82179868 XNIULPAJULLBCX-JOCHJYFZSA-N 468.649 6.184 10 1 JKCF O=C(N[C@H](C(=O)N[C@@H]1CCCc2ccccc21)c1cccnc1)c1ccc(/N=N/c2ccccc2)cc1 148552221 GKXJSIGQOBPNQC-GOGBUHCNSA-N 489.579 6.162 10 1 JKCF COc1ccc2c(c1)CC[C@@H]1CN(CC[C@H]3CC[C@H](NC(=O)c4cnc5ccccc5c4)CC3)CCN21 253884033 RWFCYOCCQCJYSP-GDKKVTFASA-N 498.671 5.059 10 1 JKCF Cc1ccccc1CC(=O)Nc1ccc(-c2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)c(O)c1 587240020 DXRUUIPZGMAVIC-UHFFFAOYSA-N 487.515 5.201 10 1 JKCF CN(C)c1ccc(-c2[nH]c3ccc(F)c(Cl)c3c2-c2nc3ccccc3c3ccccc23)cc1 587630640 NMQFUVCNXNHJRU-UHFFFAOYSA-N 465.959 8.062 10 1 JKCF CN1CCc2c(Br)cccc2[C@@H]1c1c(C(F)(F)F)ccc(Br)c1O 963289229 JYPRJTOVRNUBCO-OAHLLOKOSA-N 465.107 5.513 10 1 JKCF Cc1ccc(C)c(COc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)c1 13782277 OPFCMSURJVHGKO-LJAQVGFWSA-N 479.576 6.221 10 1 JKCF CNc1ccc(NC)c2c1C(=O)c1ccccc1[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587334524 JSCDLJQYMKQBPC-VIZCGCQYSA-N 494.522 5.462 10 1 JKCF CCN(CC)c1ccc(N=Nc2ccc([C@]3(C)Oc4cc(OC)cc5c4C(=O)[C@H]3C5)cc2)cc1 587428621 LBJJFAVTXSFHGN-YWEHKCAJSA-N 455.558 6.620 10 1 JKCF CCc1nc2c(C)cc(C)nc2n1Cc1ccc(N(CC2CC2)[C@@H](C(=O)O)c2ccccc2)cc1 13732489 FGABYXXTYUSGCF-HHHXNRCGSA-N 468.601 5.701 10 1 JKCF Oc1cc2c(cc1O)[C@H](Cc1cccc3ccccc13)CC(c1cc(O)c(O)c3c(O)cccc13)=C2 85569217 SNSLYHQEKHBMBT-LJQANCHMSA-N 476.528 6.792 10 1 JKCF biogenic,in-vitro CC(=O)N(C1=NC(=O)/C(=C/c2cc(C)n(-c3ccc(C(F)(F)F)cc3)c2C)S1)c1ccccc1 95614964 KOJDOQBSBJSPKC-HMAPJEAMSA-N 483.515 6.136 10 1 JKCF CC(C)CCC[C@@H](C)CCC[C@H](C)CCC[C@@H](C)/C=C/[C@@]12O[C@@]1(C)C(=O)c1ccccc1C2=O 169311089 WKVUPNLGKXBMIS-NFZASJROSA-N 466.706 8.225 10 1 JKCF COc1ccc2c(c1)CC[C@H]1CN(CC[C@H]3CC[C@H](NC(=O)c4ccc5ccccc5n4)CC3)CCN21 253637882 FJHLCKCKZLFMEY-HRNNMHKYSA-N 498.671 5.059 10 1 JKCF CCOC(=O)c1cc(Br)c2nc(-c3ccc(N=Nc4ccc(N(C)C)cc4)cc3)[nH]c2c1 587196561 VWHMMAIHZTZERH-UHFFFAOYSA-N 492.377 6.651 10 1 JKCF COc1ccc([N+](=O)[O-])cc1-n1c(C)cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C 587575615 JTWNXBSFBGUJCD-IGKIAQTJSA-N 486.480 5.419 10 1 JKCF CCN(Cc1ccccc1)c1ccc([C@@H]2N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)cc1 963166979 CYPLRCPZBVHZJC-RPWUZVMVSA-N 488.937 6.074 10 1 JKCF COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)c2c1 95578942 ILFAMTRCIQCZQQ-UHFFFAOYSA-N 460.965 5.181 10 1 JKCF Nc1ccc(Oc2ccc3nc(C[C@H]4CC(=O)Oc5cccc(Br)c54)[nH]c3c2)cc1 587003692 MYSXIGRVOAUTNM-ZDUSSCGKSA-N 464.319 5.335 10 1 JKCF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)c2cc(CC)ccc2O[C@@H]1c1ccc(O)c(O)c1 587487069 YPCQHTLHVSSJCX-IZLXSDGUSA-N 474.509 5.039 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(Cl)cc(I)c2O)N1 587737971 ITSGEMSVIUDBGA-MLXNANBUSA-N 496.545 5.175 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](/C=C/c2ccc(N(C)C)cc2)(c2ccc(N)cc2)N1 587755867 PUKHPOORDJLCSN-NOWOKEFISA-N 480.425 5.728 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)(c2cc(C(C)(C)C)c(O)cc2O)N1 587823645 VNWKIZHPAAOROR-PVPMGCCUSA-N 484.409 6.123 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc(-c4ccc(NC(=O)C5CC5)cc4)n3)c2C)c1 587924228 NFQBPHKRVCYUMX-UHFFFAOYSA-N 459.640 6.955 10 1 JKCF Cn1cccc1CN1CCc2sccc2[C@]1(C)c1cc(OCc2ccccc2)cc([N+](=O)[O-])c1O 962377560 WZIBJSKWVRWDPO-HHHXNRCGSA-N 489.597 5.601 10 1 JKCF CC(C)=CCCC(C)=CCc1c(O)c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c12 2356557702 YACCKSNWKYYRID-UHFFFAOYSA-N 464.558 6.513 10 1 JKCF CN1CCC[C@H]1CCn1c(-c2ccc(N3CCCC3)cc2)nc2c(NCc3ccc(F)cc3)ncnc21 82185597 KTUGMJBTVJHBJA-DEOSSOPVSA-N 499.638 5.329 10 1 JKCF CN1c2ccc(C3=CCCCC3)cc2[C@@H]2[C@@H](CCN2C(=O)Nc2cc(F)ccc2F)[C@@H]1CO 95878859 PCTMECUMRLYFMY-LQGLAIQGSA-N 453.533 5.328 10 1 JKCF CCN(CC)C1=C[C@@H]2Oc3cc(N(CC)CC)c(C)cc3C(c3ccccc3C(=O)OC)=C2C=C1C 100051814 CILQGDJCXHLODI-NDEPHWFRSA-N 486.656 6.376 10 1 JKCF CC(C)=CCC/C(C)=C\Cc1c(O)c(CC=C(C)C)c(O)c2c(=O)c3cc(O)c(O)cc3oc12 212039658 ZSAZEWMZIUEOKG-YVLHZVERSA-N 464.558 6.513 10 1 JKCF CCCc1c(O)ccc2c1O[C@H](c1c(C)n(Cc3ccc(Cl)cc3)c3ccccc13)CC2=O 587460079 FOVOOPLDJPWFJO-SANMLTNESA-N 459.973 7.016 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)c2ccc(F)cc2)(c2ccccc2O)N1 587729026 GIPMZHBYDYDNFS-BSEYFRJRSA-N 472.329 5.484 10 1 JKCF COc1cc(O)c([C@]2(/C=C/c3ccccc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(O)c1 587806255 HDDACDNXRXSLLU-PRVGWONLSA-N 484.365 5.499 10 1 JKCF COc1cc(O)cc(O)c1[C@]1(/C=C/c2ccccc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587809207 RUMSZVLHRPEPMP-PRVGWONLSA-N 484.365 5.499 10 1 JKCF COc1ccc([C@H]2C=CCN(Cc3ccc(N(C)C)cc3)[C@@H](C)C(=O)N2Cc2ccc(F)cc2)cc1 18188941 HBXKMOJAGKWSDK-PZGXJGMVSA-N 487.619 5.431 10 3 JKCF [N-]=[N+]=N[C@@H](c1ccccc1)[C@@H](NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1 95568489 KOANGXZXIAMSDX-PMACEKPBSA-N 478.396 7.247 10 3 JKCF CC[C@H](N=[N+]=[N-])[C@H](O)[C@]1([C@@H](O)c2ccccc2)C(=O)N([C@@H](C)c2ccccc2)[C@H]1c1ccccc1 28822314 VKSLUGMDSPAQJH-GSOWEQMBSA-N 470.573 5.501 10 1 JKCF CCOC(=O)[C@@]1(C(C)=O)[C@H](c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2ccc(O)cc2)cc1 40914135 BBMGJDACJDQLSS-HXPDSULBSA-N 472.545 5.326 10 1 JKCF CCCc1c(O)ccc2c1O[C@@H](c1c(C)n(Cc3ccc(Cl)cc3)c3ccccc13)CC2=O 587460077 FOVOOPLDJPWFJO-AREMUKBSSA-N 459.973 7.016 10 1 JKCF Cc1cc2c(n1-c1ccc(Cl)c([N+](=O)[O-])c1)C[C@@H](C)C[C@@]21NCCc2c1c(C(C)C)nn2C 962918024 MNHOIUWIQUHGFA-SGANQWHYSA-N 468.001 5.176 10 1 JKCF COc1ccc(NC(=S)N2N=C(c3c(O)cccc3OC)C[C@@H]2c2cccc3ccccc23)cc1 1772576552 FXWPOUNPQDONAM-XMMPIXPASA-N 483.593 6.111 10 1 JKCF COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(Cl)cc2nc2cc(Cl)ccc12 26848498 ZGFNJUMTJROBBP-UHFFFAOYSA-N 462.358 5.819 10 1 JKCF COc1cccc(CN2CCC[C@H](COC(c3ccc(F)cc3)c3ccc(F)cc3)C2)c1O 45195528 LZPULJOQSZPXRB-IBGZPJMESA-N 453.529 5.697 10 1 JKCF O=C(O)c1cc(-c2ccc(/C=C3\SC(=S)N(c4cccc(C(F)(F)F)c4)C3=O)[nH]2)ccc1F 66100423 WWWGTWNWIKFGIR-ZDLGFXPLSA-N 492.475 5.944 10 1 JKCF COc1cc(/C=C/c2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)cc(Cl)c1OCC(C)C 587046237 DGXXBBBXONTMBE-DHZHZOJOSA-N 486.955 6.206 10 1 JKCF Cc1c([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc2n1Cc1ccc(Cl)cc1 587502410 RATQWTVOOUAJOP-MHZLTWQESA-N 455.985 7.237 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1cc3ccccc3cc1Oc1cc(O)cc(O)c12 587838435 BHPDHAAYEDRJKD-NRRJATNASA-N 492.344 6.084 10 1 JKCF Cc1cc2c(n1-c1ccc3c(c1)OCO3)CC(C)(C)C[C@]21c2ccc(F)cc2C[C@@H]2CCCN21 963101233 JQLPXODIJCEWNY-LGGPFLRQSA-N 458.577 5.890 10 1 JKCF COc1cc(O)c2c(=O)c3c(oc2c1CC=C(C)C)-c1cc(O)c(O)cc1O[C@@H]3C=C(C)C 13429519 FIYIGIGIGDUJQB-OAQYLSRUSA-N 450.487 5.494 10 1 JKCF endogenous,in-man COC(=O)c1cc(Br)c2[nH]c([C@@H]3Nc4c(C)cc([N+](=O)[O-])cc4[C@H]4C=CC[C@H]43)nc2c1 587271466 CGBFZQDKNBLXRX-IQUTYRLHSA-N 483.322 5.155 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(O)c(CN3CCCCCC3)c2)N1 587767515 REKFXETWKZSXBY-FYSMJZIKSA-N 461.419 5.468 10 1 JKCF Cc1ccc(O)c([C@]2(CC(=O)c3ccco3)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587829422 QZTUGWIEJPMVNI-LFVRLGFBSA-N 458.327 5.246 10 1 JKCF Oc1ccc2ccccc2c1[C@@H](Nc1nc2ccccc2s1)c1cccc(Oc2ccccc2)c1 169351631 IHBASFBLLIIRSI-LJAQVGFWSA-N 474.585 8.149 10 1 JKCF C[C@H](NC(=O)c1cncs1)c1ccc(O[C@@H]2CCN(c3ccc(OCC4CC4)cc3)C2)cc1 205659302 OZAHCYFTBNVAMN-MHECFPHRSA-N 463.603 5.081 10 1 JKCF C[C@]1(c2ccc(O)c(CN3CCCCCC3)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587346091 RIMBNKHIFMGWBH-XRKRLSELSA-N 475.560 5.887 10 1 JKCF Cc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1cccc([N+](=O)[O-])c1 587748451 UTMCPSBKTNMXDU-AMXDTQDGSA-N 458.331 5.528 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)([C@@H](O)c2ccc(N(C)C)cc2)N1 587754512 KERNPVRYGLJVQF-MNCIPDHPSA-N 469.398 5.166 10 1 JKCF Cc1cc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)c(C)n1-c1ccc(Cl)c(C(=O)O)c1 103243425 SUURUXBEPQVNAC-NHDPSOOVSA-N 483.014 5.847 10 1 JKCF COc1cccc(CCc2cc(O)c(O)cc2Cc2cc(O)c(O)cc2Cc2cccc(OC)c2)c1 238767053 MVCZCWWJXVIORU-UHFFFAOYSA-N 486.564 5.493 10 1 JKCF CCCc1c(O)ccc2c1O[C@H](c1c(C)n(C)c3cc(Br)c(OC)cc13)CC2=O 587461022 VWOUCKRINNWQGA-NRFANRHFSA-N 458.352 5.622 10 1 JKCF Cc1cc(O)c([C@@]2(c3ccccc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1Cl 587693707 NXLQJAIXSQUXSO-PSLXWICFSA-N 460.774 6.082 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(OCc3ccccc3)cc2O)N1 587799167 ANZXMASNUORGLM-OYLFLEFRSA-N 456.355 5.671 10 1 JKCF Cc1ccc2c(c1)C(=O)[C@]1(N[C@@H](C)Cc3cc(Br)c(F)cc31)[C@@H](c1ccc(O)c(O)c1)O2 587828855 AJPFNYSULCNXDM-OIKDYZFTSA-N 498.348 5.054 10 1 JKCF Cc1cc(OC[C@]2(c3ccc(O)cc3O)c3ccsc3CCN2Cc2cccnc2)ccc1Cl 962999960 STVGOZZYFWWLQE-MHZLTWQESA-N 493.028 5.897 10 1 JKCF Cc1nc(C)c(-c2nn(-c3ccc(F)cc3)cc2[C@H]2CC(c3c(O)cc(C)c(Cl)c3C)=NN2)s1 1857574520 WGDAYOAGFGRSKT-LJQANCHMSA-N 496.011 6.166 10 1 JKCF O=C(O)c1cc2cc(O)c(O)cc2c(C(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)c(F)c2)n1 13490167 GUQWCVHSIGJLJE-UHFFFAOYSA-N 487.361 5.525 10 1 JKCF CN(C)c1ccc(-c2nc3ccc(NC(=O)c4ccc(I)cc4)cc3o2)cc1 40877346 DLNWHJHEZQPOJN-UHFFFAOYSA-N 483.309 5.418 10 1 JKCF CN(C)c1ccc([C@H](O)[C@@]2(c3ccccc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587573647 UBZZFOYAHNSBCY-FMYROPPKSA-N 467.521 5.049 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](/C=C/c2ccc(N(C)C)cc2)(c2ccc(N)cc2)N1 587755868 PUKHPOORDJLCSN-XRFUIFJFSA-N 480.425 5.728 10 1 JKCF Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)C[C@]21NCCc2cccc(-c3ccccc3)c21 962667698 MLTPXPXWDDNMFU-LITSAYRRSA-N 467.521 5.089 10 1 JKCF CCCCC[C@H](CC(=O)C[C@H](O)CC1(c2ccc(O)c(O)c2)CCCCC1)c1ccc(O)c(OC)c1 85626281 JIIWZEPJVRQYIF-BWKNWUBXSA-N 498.660 6.478 10 1 JKCF biogenic,in-vitro CCCc1c(O)ccc2c1O[C@H](c1c(C)n(CC(=O)N3CCCC[C@@H]3C)c3ccccc13)CC2=O 587482370 ZSDOZPFEJWSFJY-QYBDOPJKSA-N 474.601 5.715 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc3c(c2)CCN3Cc2ccccc2)N1 587766489 NNHJXJZTVXXRRI-IVCQMTBJSA-N 451.383 5.775 10 1 JKCF Cc1[nH]c(N=Nc2cccc(C(=O)O)c2)c(C)c1[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587788847 AJFRMKYGTSUABX-YYUOZPCZSA-N 499.384 6.444 10 1 JKCF COc1ccc(C[C@]2(c3ccc(O)cc3O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587805896 GOZXVMJKSRJSEZ-LFPIHBKWSA-N 472.354 5.029 10 1 JKCF Oc1cccc(CCc2cc(O)c(O)c(Oc3ccc(CCc4cccc(O)c4O)cc3)c2)c1 14649966 JQISCPCCMUMVON-UHFFFAOYSA-N 458.510 5.577 10 1 JKCF biogenic COc1ccc(-c2nn(-c3ccccc3)cc2C/N=N/c2ccc(Cl)c(C(=O)O)c2)cc1OC 169690793 YZFMVKCXANHTEN-BYYHNAKLSA-N 476.920 6.192 10 1 JKCF O=S(=O)(NCCC=C1c2ccccc2CCc2ccccc21)c1ccc(OC(F)(F)F)cc1 205535489 IUKIGQACIWPWCQ-UHFFFAOYSA-N 473.516 5.484 10 1 JKCF Cc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)n1-c1ccc2c(c1)OCO2 587580668 YTKMRKNEABXWKW-IGKIAQTJSA-N 455.466 5.231 10 1 JKCF COc1cc(O)c2c(c1)OC=C(c1ccc(O)cc1)[C@@]21c2cc(OC)ccc2CCN1C(C)C 962092377 QPOGJRBETIQUTL-NDEPHWFRSA-N 459.542 5.059 10 1 JKCF CC(=O)c1ccc2c(c1)[C@@](C)(c1ccc3ccccc3c1O)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962633280 UYEIWGDHHDGPND-NEKDWFFYSA-N 475.541 5.258 10 1 JKCF Cc1cc(C)n(CCOCC2(C)COC(c3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)OC2)n1 29218817 NPFQLQXGFQIKSD-UHFFFAOYSA-N 472.589 5.326 10 1 JKCF COc1ccc([C@@H](Nc2cc(Cl)c(Cl)cn2)c2ccc3cccnc3c2O)c(OC)c1OC 203771836 UPCSPJGTUWHCAE-NRFANRHFSA-N 486.355 5.870 10 1 JKCF Cc1c(Cl)cccc1NS(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(C(=O)O)cc1)N2 35820750 WWNZEBNZUMPJOU-FHAGJXEFSA-N 495.000 5.974 10 3 JKCF Oc1cc(O)cc([C@H]2c3c(cc(O)c4c3ccc3cc(O)c(O)cc34)O[C@H]2c2ccc(O)c(O)c2)c1 13384045 HJVFPIFXFXQWKU-LSYYVWMOSA-N 484.460 5.198 10 1 JKCF biogenic CN(CC(=O)N[C@H](c1ccccc1Cl)c1cc(Cl)c2cccnc2c1O)Cc1ccccc1 40901314 KIXKEGHHHIMOIX-XMMPIXPASA-N 480.395 5.585 10 1 JKCF O=C(N[C@H](C(=O)N[C@H]1CCCc2ccccc21)c1cccnc1)c1ccc(/N=N/c2ccccc2)cc1 148552427 GKXJSIGQOBPNQC-GAWAWNDSSA-N 489.579 6.162 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(-c3ccc(C(F)(F)F)cc3)ccc2O)N1 587709751 ARVRZRQVLXQNBY-IPQOISQHSA-N 480.299 6.603 10 1 JKCF Cc1cc(C=O)c(C)n1-c1cccc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587752671 SWUFBPIQLCYFFH-BSEYFRJRSA-N 455.371 5.606 10 1 JKCF CCCN1[C@H](C)Cc2ccccc2[C@@]12c1cc(Br)ccc1Oc1cc(O)cc(O)c12 963232472 SPWVOSJEBQEVEB-BZQUYTCOSA-N 466.375 5.915 10 1 JKCF CN(C)c1ccc(CN2CC[C@@H](CNC(=O)c3cc(-c4ccccc4Cl)cs3)C2)cc1 45193340 MUTDFYARUANMCX-IBGZPJMESA-N 454.039 5.386 10 1 JKCF CO[C@]12C=C(c3ccc(OC(=O)OC(C)(C)C)c4ncccc34)[C@@H]1C(=O)c1ccccc1C2=O 96934682 FIOIFWUZVYWROK-JIPXPUAJSA-N 457.482 5.026 10 1 JKCF Cc1ccc2c(c1)C(=O)[C@]1(N[C@H](C)Cc3cc(Br)c(F)cc31)[C@@H](c1ccc(O)c(O)c1)O2 587828853 AJPFNYSULCNXDM-CFWMJVODSA-N 498.348 5.054 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CSC2CCCCC2)(c2ccc(O)cc2O)N1 587841389 AWFMNVZOZTZZDQ-LFVRLGFBSA-N 480.443 5.843 10 1 JKCF Oc1ccc(-c2ccccc2)cc1CN1CCN(Cc2cc(-c3ccccc3)ccc2O)CC1 22465568 HMKBBOBHIWVVOD-UHFFFAOYSA-N 450.582 5.750 10 1 JKCF CC1=NC(SCc2ccccc2)=N[C@@H](c2ccc(O)cc2O)[C@H]1C(=O)Nc1cccc([N+](=O)[O-])c1 169723173 OPHUZITVLFSVPX-GOTSBHOMSA-N 490.541 5.066 10 1 JKCF Cc1c([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccc2n1Cc1ccccc1 587758887 YQRXAOVQNOLANA-YHAMSUFESA-N 463.394 6.523 10 1 JKCF CC[C@@H](C)c1cc(C)c2c(c1O)[C@H](NC(=O)CN1CCN(c3cccc(Cl)c3Cl)CC1)CC2 96901781 BOJCELPUBZXRQU-IIBYNOLFSA-N 490.475 5.447 10 1 JKCF CC1=C(c2ccc3[nH]c(-c4ccc(N=Nc5ccc(N(C)C)cc5)cc4)nc3c2)NNC(=O)C1 587194685 AARFNPKWONVEDK-UHFFFAOYSA-N 451.534 5.467 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3ccc4c(c3[nH]1)C(=O)c1ccccc1C4=O)[C@@H]1CC=C[C@@H]21 587276371 KWEGWEAVCNKQPD-JOWJHRDDSA-N 476.492 5.381 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2cc(Br)ccc2O)(C(C)(C)C)N1 587675891 BEJPKTXWINLGOH-GIPWTMENSA-N 471.208 5.880 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2C(c2ccc(N(C)C)cc2)(c2ccc(N(C)C)cc2)N1 587755151 MZXCWKWEECYMOJ-KRWDZBQOSA-N 482.441 5.546 10 1 JKCF O=C(O)c1ccc(Cl)cc1-c1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)o1 653840733 YIPRRRUTHXSMOT-KQWNVCNZSA-N 468.896 6.133 10 1 JKCF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@]1(CN=[N+]=[N-])c1ccc(Cl)cc1 961747053 FJHXESAUCJLHQN-DEOSSOPVSA-N 453.974 6.045 10 1 JKCF CC(C)(C)c1cc([C@]2(c3ccccc3)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c(O)cc1O 963001711 ZVYGFHXEKWKYMW-BCHFMIIMSA-N 487.930 5.218 10 1 JKCF COc1ccc(Nc2c(-c3ccc4nccnc4c3)c(C)nn2-c2ccccc2Cl)c(C(=O)O)c1 64548490 MAOHLJWIWQTXAA-UHFFFAOYSA-N 485.931 5.895 10 1 JKCF COc1ccccc1C(=O)C[C@]1(c2ccc(C)cc2O)c2ccsc2CCN1Cc1cccn1C 962374432 PRTQEFLGLPRWHX-LJAQVGFWSA-N 486.637 5.684 10 1 JKCF COc1cc(C=Cc2ccccc2O)c2c(c1)O[C@H](c1cc(O)c(O)c(OC)c1)[C@H]2c1ccccc1 2356666800 DHSYWCGWVLXVOY-MFMCTBQISA-N 482.532 6.257 10 1 JKCF CN(C)c1ccc(/C=C/C=C\c2cc(/C=C/C=C/c3ccc(N(C)C)cc3)[s+]c3ccccc23)cc1 73257249 YZMOZKJTAXYBKA-WNNUQOISSA-N 489.708 8.768 10 1 JKCF CCCOc1ccc(F)cc1-c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccccc3c2N)cn1 201506718 SFZLHAMYFPPIQG-ZQHSETAFSA-N 480.521 6.074 10 1 JKCF Cc1cc(-c2csc(-c3ccccc3S(=O)(=O)N(C)C)n2)c(C)n1-c1ccccc1F 587921880 DTMIJEMFWQQTDA-UHFFFAOYSA-N 455.580 5.274 10 1 JKCF COc1ccc(-c2ccc3c(c2)c2cc(CNc4ccc(O)cc4)ccc2n3CCCN(C)C)cc1 1857588742 BUVFUNUSETUMMC-UHFFFAOYSA-N 479.624 6.740 10 1 JKCF Oc1ccc(C=Cc2cc(O)cc3c2[C@H](c2ccc(O)c(O)c2)[C@H](c2ccc(O)cc2)O3)cc1 2356680364 FWNQHARNXFOCMU-NSOVKSMOSA-N 454.478 5.651 10 1 JKCF O=C(c1ccc(C(F)(F)F)cc1)n1c2cc(O)c(O)cc2c2c(Br)cc(O)c(O)c21 13737766 OIWBRMBUCIORMG-UHFFFAOYSA-N 482.208 5.087 10 1 JKCF CCN(CC)c1ccc(CN2CCC(c3ccc(OC)c(NC(=O)c4ccccc4)c3)CC2)cc1 96285590 MPMKMFGIGDPBBS-UHFFFAOYSA-N 471.645 6.173 10 1 JKCF Cc1nc(N2Nc3onc(-c4ccccc4)c3[C@@H]2c2ccc(Cl)cc2)sc1/N=N/c1ccccc1 473112300 CMCACCZPLBMCCH-LSVUDHJXSA-N 498.999 8.112 10 1 JKCF CCOc1ccc([C@@]2(c3ccccc3)N[C@H](C)Cc3ccc(F)c(Br)c32)c(O)c1 587800353 FZRBMYPCUBHEJO-OYLFLEFRSA-N 456.355 5.519 10 1 JKCF Cc1ccc(C=Cc2cc(O)cc(O)c2-c2cc(O)c(O)cc2C=Cc2cc(O)cc(O)c2)cc1O 2356578471 STIZSQOGKNSOTR-UHFFFAOYSA-N 484.504 5.942 10 1 JKCF CC(C)CN1CCN(c2ccc(C3=C[C@@]4(CCc5cc(O)ccc54)c4ccc(O)cc43)cc2)CC1 13587764 DPRLYLLCBPAWDD-WJOKGBTCSA-N 466.625 5.553 10 1 JKCF O=C(NCc1ccc(N2[C@H]3CCC[C@@H]2CC3)c(Br)c1)Nc1cccc2[nH]ncc12 14973545 LOEDWAOUYWWCQO-IYBDPMFKSA-N 454.372 5.168 10 1 JKCF CC1(CCCCCCc2ccccc2)C(=O)N(c2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C1=O 28471752 KTPYDYSZADMEGK-UHFFFAOYSA-N 495.450 7.488 10 1 JKCF Cc1ccc(OCc2ccc(F)cc2)c(-c2ccc(C)n2-c2cc(C(=O)O)c3ccccc3c2)c1 28707756 RCKQLSKWFIISAE-UHFFFAOYSA-N 465.524 7.331 10 1 JKCF Cc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1ccc(C(=O)O)cc1 587753780 WSLOPXHMTSXVQD-VERVWZFWSA-N 457.343 5.318 10 1 JKCF Cc1ccc(C)c(Cn2c(C)c([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c3ccccc32)c1 587758472 XRGJNJSPSSNYNT-XDBZFTIUSA-N 491.448 7.140 10 1 JKCF CCCN1CCCc2cc([C@H]3c4[nH]c5ccccc5c4C[C@@H](C(=O)O)N3C(=O)c3ccccc3)ccc21 963418264 RZJIVJWEPHUDGB-YTMVLYRLSA-N 493.607 5.572 10 1 JKCF CC(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(C(=C(C)C)c4cccnc4)c3)cc2)CC1 1857766212 SRADALBQDLFZOT-VOTSOKGWSA-N 472.032 6.416 10 1 JKCF CN(CCCCC1(C)COC(c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)OC1)Cc1ccccc1 13755454 VQEXYVXDVNKUNJ-UHFFFAOYSA-N 495.667 7.098 10 1 JKCF COc1cc2c(cc1O)-c1ccc(O)cc1CCc1cc(O)c(O)c(c1)Oc1ccc(cc1)CC2 14659196 SCQPEFQHXAMCCD-UHFFFAOYSA-N 470.521 5.861 10 1 JKCF biogenic,in-vitro Clc1ccc(C/N=N\c2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1Cl 169723735 MQSDDXYZMJABIK-GDWJVWIDSA-N 450.333 6.950 10 1 JKCF Cc1cc2c(cc1Oc1cc3c(c(O)c1C)C(=O)c1ccccc1C3=O)C(=O)c1ccccc1C2=O 238787308 XTVNRYMENMWOBH-UHFFFAOYSA-N 474.468 5.352 10 1 JKCF COc1ccc(N2CCN(CCCCNC(=O)c3ccc(-c4ccccc4C)cc3)CC2)c(OC)c1 45300060 QZLKOSYCBDWGRT-UHFFFAOYSA-N 487.644 5.011 10 1 JKCF Oc1ccc2c(c1O)Oc1ccc(cc1)CCCCc1ccc(c(O)c1O)Oc1ccc(cc1)CC2 85529874 ILEFSIBYMPFUFQ-UHFFFAOYSA-N 484.548 6.758 10 1 JKCF biogenic,in-vitro Cc1nc(C)c(-c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3C(=O)c3ccncc3)cc2)o1 113624109 QBLNIXCYGZILRP-UHFFFAOYSA-N 467.934 5.039 10 1 JKCF CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)C(=O)N2CCc4c([nH]c5ccccc45)[C@@H]2N3C)cc1 169341045 GWXGGMQMEHCZJN-HHHXNRCGSA-N 480.568 6.049 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(Br)cc(C(F)(F)F)c2O)N1 587711765 LZXOUBLZRXRQPK-MLXNANBUSA-N 483.097 5.699 10 1 JKCF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@@]12CC(C)(C)Oc1cccc(O)c12 961790810 WGNMDBZHBXDJNN-HHHXNRCGSA-N 450.579 5.348 10 1 JKCF COc1ccc([C@H]2CC(c3c(O)ccc4c(-c5ccccc5)cc(=O)oc34)=NN2c2ccccc2)cc1 45289944 BDWUSBKVJNXKAQ-HHHXNRCGSA-N 488.543 6.530 10 1 JKCF Fc1cccc(CCNc2ncnc3c2nc(-c2ccc(N4CCCC4)cc2)n3C[C@@H]2CCCO2)c1 82179526 KVZBAAFGYVQPPO-DEOSSOPVSA-N 486.595 5.066 10 1 JKCF CC[C@@H](C)c1cc(C)c2c(c1O)[C@@H](NC(=O)CN1CCN(c3cccc(Cl)c3Cl)CC1)CC2 96901783 BOJCELPUBZXRQU-IERDGZPVSA-N 490.475 5.447 10 1 JKCF CC1=NN(c2cccc(Cl)c2)C(=O)[C@H]1/N=N/c1n[nH]c2nc3cc4ccccc4cc3cc12 103271843 RUNPDDMAKQPOIN-JMTDYUOQSA-N 453.893 5.793 10 1 JKCF CCCc1c(O)ccc2c1O[C@H](c1c(C)n(Cc3ccccc3Cl)c3ccccc13)CC2=O 587461482 KLRMNVVCDZNYHK-SANMLTNESA-N 459.973 7.016 10 1 JKCF CC[C@]1(c2cc(Br)cc([N+](=O)[O-])c2O)N[C@H](C)Cc2ccc(F)c(Br)c21 587675705 AXDDZZWSKPRTHG-DYBLOJMWSA-N 488.151 5.152 10 1 JKCF CCN(CC)c1ccc([C@]2(c3ccccc3)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587739474 HGLKGBFCFXZTKZ-DWXRJYCRSA-N 467.426 6.261 10 1 JKCF CC(=O)Nc1ccc(-n2c(C)cc([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c2C)cc1 587753652 WBYFRBLEVDDJDH-YEBMWUKDSA-N 470.386 5.578 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1c(O)cc(O)cc1Oc1ccc3ccccc3c12 587839775 GQSDNVDRRHREPZ-ZBSNKRKSSA-N 492.344 6.084 10 1 JKCF O=C1/C(=C/c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)SC(=S)N1Cc1ccc(F)cc1 1772605552 NMVBTTZGTWKMSI-GRSHGNNSSA-N 497.922 7.159 10 1 JKCF Oc1ccc(Cl)cc1[C@H]1C=C(c2ccc3c(c2)OCO3)N[C@H](c2c(F)cccc2Cl)N1 2936805 IJIXTOCPZFLYCE-JPYJTQIMSA-N 459.304 5.541 10 1 JKCF O=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1ccc(/N=N/c2ccccc2)cc1 13747129 SLTFBWXIDUVFSF-NVQSTNCTSA-N 498.656 6.044 10 1 JKCF Cc1cc(O)c(C2=NN(c3ccc(S(N)(=O)=O)cc3)[C@@H](c3ccc(Cl)cc3)C2)c(C)c1Cl 82152961 VMRAHOINNVRMNQ-HXUWFJFHSA-N 490.412 5.319 10 1 JKCF O=C1c2ccc(O)cc2O[C@]2(C(=O)c3ccccc3O[C@@H]2c2ccc(O)c(O)c2)[C@@H]1c1ccc(F)cc1 587350783 HBALDLBTGSRHLA-ZJGIAAPESA-N 498.462 5.057 10 1 JKCF Cc1cc(N)c2c(c1)C(=O)C[C@@](C(=O)c1ccc(C(=O)C(=O)c3ccccc3)cc1)(c1ccccc1)O2 587403911 AKAOOAWBOZCASX-HKBQPEDESA-N 489.527 5.386 10 1 JKCF CNc1cccc2c1C(=O)c1ccccc1[C@]21N[C@H](C)Cc2cc(Br)c(F)cc21 587743093 NVLLLOCHSTVPOK-OZAJXLCCSA-N 451.339 5.000 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(C34CC5CC(CC(C5)C3)C4)ccc2O)N1 587823716 VRGOOWGOAJLERF-VKLOQDJRSA-N 470.426 6.385 10 1 JKCF COc1ccc(N2N=C(c3ccccc3)/C(=C/c3ccc(-c4ccccc4C(=O)O)o3)C2=O)cc1 653836245 SKEVDQNJWPPYIJ-ULJHMMPZSA-N 464.477 5.488 10 1 JKCF CCOC(=O)CCCCCC[C@@]1(c2ccc(N(CC)CC)cc2)NCCc2cc(C)c(F)cc21 962141132 BKHCBQUKGOEQST-LJAQVGFWSA-N 468.657 6.273 10 1 JKCF COc1ccc(C2=NN(c3nc(-c4ccc(C(F)(F)F)cc4)cs3)[C@@H](c3ccccc3O)C2)cc1 1857604964 WRZJFOHDAJHTEI-HSZRJFAPSA-N 495.526 6.899 10 1 JKCF CCOC(=O)Cc1c(-c2ccc(C)cc2)c2c(n1-c1ccc(OC)cc1)C(=O)c1ccccc1C2=O 1857747962 GXBFGIHPOLOZOP-UHFFFAOYSA-N 479.532 5.342 10 1 JKCF CC[N+]1=C(C=C2Sc3ccccc3N2C)S/C(=C\C=C2/Sc3cccc(F)c3N2C)C1=O 1911577871 JUMSIVORKRNHHB-YXZJEIOKSA-N 482.651 5.881 10 1 JKCF Cc1cc([C@]2(C)CCCC2(C)C)c(O)c(O)c1-c1c(C)cc([C@]2(C)CCCC2(C)C)c(O)c1O 14587379 TZWQPPFRZCEUCT-KYJUHHDHSA-N 466.662 7.728 10 1 JKCF biogenic COc1ccc(-c2c(-c3ccc(O)c(O)c3)cn3c2-c2cc(OC)c(OC)cc2CC3)cc1OC 45300224 OXMAEXTXEPOJKZ-UHFFFAOYSA-N 473.525 5.491 10 1 JKCF O=C1/C(=C/c2ccc(-c3cccc(Cl)c3)o2)SC(=S)N1Cc1nc2ccccc2[nH]1 96927505 QDUSTXCTSVDDMU-ODLFYWEKSA-N 451.960 5.878 10 1 JKCF COc1cc(/C=C/c2cc(O)c(O)c(CC=C(C)C)c2)c(C/C=C(\C)CCC=C(C)C)c(OC)c1 103239307 WFMUMNPBBQBXOO-BXBYRXEFSA-N 476.657 8.029 10 1 JKCF O=C(/N=N/c1c(O)[nH]c2ccc(Br)cc12)c1cc(C23CC4CC(CC(C4)C2)C3)[nH]n1 103961449 VLBOXOULKGKADW-BYYHNAKLSA-N 468.355 5.751 10 1 JKCF Cc1cccc2c(N=Nc3ccc(S(=O)(=O)Nc4cccc(Cl)c4)cc3[N+](=O)[O-])c(O)[nH]c12 299813106 PUQKNFXYXCXRDL-UHFFFAOYSA-N 485.909 5.960 10 1 JKCF Cc1cc(C(=O)O)ccc1-c1ccc(-c2nc3ccc(Oc4ccc(N)cc4)cc3[nH]2)c(F)c1 587144340 ITALERGPXGUAJY-UHFFFAOYSA-N 453.473 6.417 10 1 JKCF C[C@@H]1C[C@@]2(NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)c2c(O)ccc(Br)c21 962962241 WRZMPVNHRSELIJ-DMZKTXOQSA-N 482.340 5.576 10 1 JKCF C[C@H]1C[C@@]2(NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)c2c(O)c(Cl)cc(F)c21 963831765 JDWCVTANHMVGIN-KUNJGFBQSA-N 462.952 6.142 10 1 JKCF CC(C)=CCCC(C)=CCCC(C)=CCc1c(O)cc2c(c1O)CN([C@H](CCC(=O)O)C(=O)O)C2=O 2356424272 LTEYADKCUWEHSA-HSZRJFAPSA-N 499.604 5.333 10 1 JKCF CC(C)=CCCC(=CCCC(C)=CCCC(C)=CCc1cc(C(=O)O)cc(O)c1O)C(=O)O 2356674438 IGCAVCQVYYCKOV-UHFFFAOYSA-N 456.579 6.549 10 1 JKCF COc1ccc2nc3cc(Cl)ccc3c(NC3C[C@@H]4CC[C@H](C3)N4Cc3ccccc3)c2c1 95576578 NSFCBCZYZVXFBW-FRIKZZABSA-N 458.005 6.658 10 1 JKCF CCN(CC)c1ccc(CN(Cc2ccc(N(CC)CC)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 95589766 GSZHWDHXBKOTRS-UHFFFAOYSA-N 493.717 6.079 10 1 JKCF O=C(CCCOc1ccc(Cl)cc1Cl)/N=N/c1c(O)[nH]c2ccc(Br)cc12 103960157 BQJGVWSCSYGNJI-WCWDXBQESA-N 471.138 6.412 10 1 JKCF O=S(=O)(N[C@H]1CCCC(=C2c3ccccc3CCc3ccccc32)C1)c1ccc(Cl)cc1 218266377 QLDTYYSDUICIHA-QHCPKHFHSA-N 464.030 6.162 10 1 JKCF O=C1c2ccc(O)cc2O[C@@]2(C=C(c3ccccc3)Oc3c2ccc(O)c3O)[C@H]1c1ccc(F)cc1 587355948 HJEPDVRDBUQAAI-ABYGYWHVSA-N 482.463 5.630 10 1 JKCF CCOc1ccc(-n2c(C)cc([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c2C)cc1 587750647 JHXSDAACMQBKGZ-SHACYNPGSA-N 457.387 6.018 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@](/C=C/c2ccc(N(C)C)cc2)(c2ccc(N)cc2)N1 587755866 PUKHPOORDJLCSN-LYBDDQOPSA-N 480.425 5.728 10 1 JKCF O=C(O)c1ccc(N[C@H](c2ccc3ccccc3c2O)c2c(F)cc(Br)cc2F)cc1 653805040 WXTOQNUFOOGRGH-JOCHJYFZSA-N 484.296 6.486 10 1 JKCF COc1cc(O)c2c(c1)O[C@@H](c1ccccc1)C[C@@]21NC2(CC2)Cc2ccc(Br)cc21 961321678 KJLKYKFQPRCRQD-BVAGGSTKSA-N 478.386 5.609 10 1 JKCF Cc1ccc(COc2ccc(/C=C3\SC(=S)N([C@@H](Cc4ccccc4)C(=O)O)C3=O)cc2)cc1 84732265 XMCVRBQJCABBJX-VNLJKWRZSA-N 489.618 5.471 10 1 JKCF Oc1ccccc1CNCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2 95560094 KGRWZINXJXJSOA-UHFFFAOYSA-N 452.042 6.625 10 1 JKCF CN(C)c1ccc([C@@H](Nc2nc3c(Cl)cccc3s2)c2c(O)ccc3ccccc23)cc1 169352040 UWRQINYTPXKUAV-XMMPIXPASA-N 460.002 7.076 10 1 JKCF Cc1cc(C(=O)O)ccc1-n1c(C)cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C 587579943 WFVOXDZGGDVULL-RPLLCQBOSA-N 469.493 5.509 10 1 JKCF COc1ccc2c(c1)[C@H](c1cccc(I)c1O)N(Cc1ccc(F)cc1)CC2 963301432 KOBBFBNFSISEMA-QFIPXVFZSA-N 489.328 5.292 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc3c4c(c2O)C(C)(C)CCN4CCC3(C)C)N1 587794022 SIQOBWYHZULGDV-RCDICMHDSA-N 487.457 6.086 10 1 JKCF Cc1cnc(SC[C@@]2(c3ccc(Cl)cc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)s1 587853803 NYGBIOCCSAFDQJ-QKVFXAPYSA-N 497.886 6.577 10 1 JKCF Cc1cnc(SC[C@]2(c3cccs3)N[C@@H](C)Cc3cc(Br)c(F)cc32)s1 587854929 SLZMNPARMJEMAH-WLRWDXFRSA-N 469.470 5.985 10 1 JKCF O=C(/N=N\c1c(O)[nH]c2ccc(Br)cc12)c1cc(-c2cccs2)nc2ccccc12 17970644 TVXFWERCMXBBSU-RQZHXJHFSA-N 477.343 6.837 10 1 JKCF Cc1ccc(/N=N/c2ccc(N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)cc2)cc1 49116515 VKROFTSSNDRLLK-IQPHHFOLSA-N 469.544 6.807 10 1 JKCF O=C1C(=C(O)c2cccc(C(F)(F)F)c2)C(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1 101067033 LLMJYNCTQQYEBC-UHFFFAOYSA-N 493.268 6.276 10 1 JKCF CC(C)Nc1ccc(NC(C)C)c2c1C(=O)c1ccccc1[C@@]21c2ccsc2CCN1C(N)=O 962714050 QQHMTAZBKWNPDD-HHHXNRCGSA-N 474.630 5.162 10 1 JKCF COc1ccc(Cl)c2c1CCN[C@@]21CCCc2c1cc(-c1ccccc1)n2-c1ccccc1 963256203 BWPKOCBBGFZLDB-GDLZYMKVSA-N 455.001 6.532 10 1 JKCF Oc1ccc(Cl)cc1[C@H]1C=C(c2ccc3c(c2)OCO3)N[C@@H](c2c(F)cccc2Cl)N1 2936803 IJIXTOCPZFLYCE-WZONZLPQSA-N 459.304 5.541 10 1 JKCF CC(C)=CCC/C(C)=C/Cc1cc([C@@H]2CC(=O)c3c(cc(O)c(CC=C(C)C)c3O)O2)cc(O)c1O 14692550 LFIGQOMCYZOIQK-XBPZWBIKSA-N 492.612 6.959 10 1 JKCF in-vitro Clc1ccc(CNc2ncnc3c2nc(-c2ccc(N4CCCC4)cc2)n3C[C@@H]2CCCO2)cc1 82184941 ZWAREGIZTVOFPE-QHCPKHFHSA-N 489.023 5.538 10 1 JKCF Cc1cc(S[C@H]2C(=O)C[C@](CCc3ccc(N)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO 169684856 YDZPKVMVMXBCHP-LBNVMWSVSA-N 483.674 5.371 10 1 JKCF O=C1OC(c2ccc(/N=N/c3ccc(N4CCOCC4)cc3)cc2)=N/C1=C/c1ccccc1[N+](=O)[O-] 473155155 PMYFVBRZWZRYBC-MHJNODFFSA-N 483.484 5.191 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(Br)cc(OC(F)(F)F)c2O)N1 587723459 XEDYXYCOCQMDFY-MLXNANBUSA-N 499.096 5.579 10 1 JKCF COc1cccc2c3c(cnc12)CCN[C@@]3(COc1ccc(C(C)C)c(C)c1)c1ccc(O)cc1O 963045484 GFTLVPRBPIHSGX-PMERELPUSA-N 484.596 5.555 10 1 JKCF COc1ccc2c(c1)[C@@H](c1ccc(-c3ccc(C=O)cc3)cc1O)N(Cc1ccc(F)cc1)CC2 963305581 ZUFKOLXZDMUVEG-SSEXGKCCSA-N 467.540 6.167 10 1 JKCF CN(C)Cc1ccc2n1-c1cc(C(F)(F)F)ccc1SC2(c1ccccc1)c1ccccc1 13651994 QEAMZQMWYSFPJP-UHFFFAOYSA-N 464.556 6.955 10 1 JKCF CCOP(=O)(OCC)[C@@H](c1cc(Cl)cc(Cl)c1O)N1CCN(c2ccccn2)CC1 26819017 APPHRMVEPJKIDI-FQEVSTJZSA-N 474.325 5.181 10 1 JKCF O=C(c1ccc(-c2ccc3c(c2)CNCC3)s1)N1N=C(c2cccnc2)C[C@@H]1c1ccccc1O 71334969 AZSKFKJKCAZBMK-XMMPIXPASA-N 480.593 5.153 10 1 JKCF CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(Oc3ccc(N)cc3)cc2[nH]1 586935278 DAHXQTRSDHVISS-QFIPXVFZSA-N 470.982 5.266 10 1 JKCF COc1cc(/C=C\c2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)cc(Cl)c1OCC(C)C 587046239 DGXXBBBXONTMBE-FLIBITNWSA-N 486.955 6.206 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2cc(Br)ccc2O)(C(C)(C)C)N1 587675892 BEJPKTXWINLGOH-PRWKNARSSA-N 471.208 5.880 10 1 JKCF O=C1N[C@@](c2ccc(N3CCNCC3)cc2)(c2ccsc2)CC(O)=C1Sc1ccccc1Cl 1857612468 NSIAPKRSRWWHDI-VWLOTQADSA-N 498.073 5.137 10 1 JKCF CN(C)c1ccc([C@H]2SCC(=O)N2c2ccc(Oc3ccc(Cl)cc3)c(Cl)c2)cc1 1653654 IKTODYNLMXEQOO-HSZRJFAPSA-N 459.398 6.630 10 1 JKCF Cc1ccc(-c2cc(Br)ccc2OCc2cc(F)ccc2F)n1-c1cccc(C(=O)O)c1 40565476 NBJRKAOGAPSTOC-UHFFFAOYSA-N 498.323 6.771 10 1 JKCF COCCn1c(-c2ccc(N3CCCC3)cc2)nc2c(NCc3cccc(C(F)(F)F)c3)ncnc21 82178837 GCJGCUKOPKBQDX-UHFFFAOYSA-N 496.537 5.371 10 1 JKCF CC(C)=CCC/C(C)=C\Cc1c([C@@H]2CC(=O)c3c(cc4c(c3O)CCC(C)(C)O4)O2)ccc(O)c1O 238763274 ZKXNHDOOHYNYTO-WVDNMSGXSA-N 492.612 6.849 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(-c3ccccc3C(F)(F)F)c2O)N1 587712679 QGSHQETZXFETNQ-XUSGNXJCSA-N 480.299 6.603 10 1 JKCF O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCCc2cccc(F)c2)cc1)C(=O)O 13782252 HBQGDOHABDMEFU-NDEPHWFRSA-N 483.539 5.786 10 1 JKCF O=C1c2ccccc2C(=O)c2c1ccc1[nH]c(-c3cc(-c4ccccc4)nc4c(Cl)cnn34)nc21 587080740 FRZYJLQVXUQBNN-UHFFFAOYSA-N 475.895 5.368 10 1 JKCF CCCc1c(O)ccc2c1O[C@H](c1cc(C)n(-c3cc([N+](=O)[O-])ccc3OC)c1C)CC2=O 587473552 XKNDZUSIHJXVPO-DEOSSOPVSA-N 450.491 5.376 10 1 JKCF Cc1cccc2c1Oc1cc(O)cc(O)c1[C@@]21N[C@H](C)Cc2ccc(F)c(Br)c21 587842542 QBNDMOJMPJXWDS-SFDCACGMSA-N 456.311 5.240 10 1 JKCF COc1ccc(C[C@]2(c3cc(OC)c(O)cc3O)NCCc3cc(-c4ccccc4)ccc32)cc1 962659172 FBFUEAFKZXQGSL-PMERELPUSA-N 467.565 5.414 10 1 JKCF CCCN1[C@@H](C)Cc2ccccc2[C@@]12CCc1cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc12 963259727 UBHWKMZYOWEHPW-SMSORMJASA-N 475.677 5.590 10 1 JKCF Cc1ccccc1-n1c(C)cc([C@@H]2c3c(C)cccc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)c1C 963841323 LGWCOIZKLCOUAS-QDPGVEIFSA-N 488.628 6.437 10 1 JKCF COc1ccc(Nc2ncnc3c2[C@H](c2ccc(O)c(O)c2)c2c(c(=O)oc4ccccc24)O3)cc1 1772604030 ZSWVEGBVHKXYHA-OAQYLSRUSA-N 481.464 5.032 10 1 JKCF CCCn1c(-c2cc(OC)c(O)c3c2C[C@@H]2c4cc5c(cc4CCN2C3)OCO5)nc2ccccc21 1772626616 KQOLNIPRSFXVCI-XMMPIXPASA-N 483.568 5.212 10 1 JKCF COc1cc(/C=C/c2ccccc2)c2c(c1)O[C@H](c1cc(O)c(O)c(OC)c1)[C@@H]2c1ccccc1O 14653792 BSHPAMABILZPEW-NAFRYFRQSA-N 482.532 6.257 10 1 JKCF C[C@@H]1N=C(c2ccccc2Cl)c2c(/N=N/c3c(Cl)cc(O)cc3Cl)cccc2NC1=O 29125476 RDEBHAJGLJNSKF-LGWXLZMOSA-N 473.747 6.946 10 1 JKCF C/C(=C\[C@@H](O)[C@]12O[C@@]1(C)C(=O)c1ccccc1C2=O)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C 169369110 ZOTFPQWWPINASM-WEGVJCIQSA-N 482.705 7.340 10 1 JKCF CCOC(=O)CCc1ccc(-c2ccc(-c3cncs3)cc2)n1-c1ccc(C(N)=O)cc1C 72124281 PJKHSMRCWLHSOJ-UHFFFAOYSA-N 459.571 5.171 10 1 JKCF Cc1cccc2sc(N[C@H](c3ccc(Cl)c(Cl)c3)c3c(O)ccc4ccccc34)nc12 169351652 MCMJVMVSHFGIMQ-XMMPIXPASA-N 465.405 7.972 10 1 JKCF Cc1cc(C=O)c(C)n1-c1cccc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587578921 SIKJXLFZCQIMFN-NAKRPHOHSA-N 453.494 5.489 10 1 JKCF O=C(c1cccnc1)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1 1857656934 REPLLIHBKOFVJA-ONEGZZNKSA-N 484.003 5.113 10 1 JKCF O=C1/C(=C\c2cccn2C(=O)c2ccc(Cl)cc2)c2ccccc2N1c1c(Cl)cccc1Cl 1857763290 QGXMTZVUJLUZOC-HKWRFOASSA-N 493.777 7.356 10 1 JKCF CO[C@@H](COc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1ccccc1 13782257 UBTJHPBPCAODLM-VMPREFPWSA-N 495.575 5.792 10 1 JKCF CCO/C(O)=C1\C(COCCN=[N+]=[N-])=NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl 29413151 LYTVPPSGJGMYSQ-HNOLQLOCSA-N 469.325 5.112 10 1 JKCF CN(Cc1nc2cc(C(F)(F)F)ccc2nc1-c1ccccc1)c1ccc(OC(F)(F)F)cc1 103266350 AKCVDRCCHVIKMY-UHFFFAOYSA-N 477.408 6.851 10 1 JKCF Cc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1cccc2ccccc12 587750565 ITXFDTGKHVXJDG-PVPMGCCUSA-N 463.394 6.773 10 1 JKCF O=C(c1ccncc1)n1nc(-c2ccccc2)c(/N=N/c2ccc([N+](=O)[O-])cc2)c1-c1ccccc1 18056267 DMHDMJPCTDUJQH-QVIHXGFCSA-N 474.480 6.624 10 1 JKCF CCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3c(NC(C)=O)cccc23)c(OC)c1 26841606 ZMCARXCFFVAZAG-UHFFFAOYSA-N 478.574 5.250 10 1 JKCF CC(C)Cn1c2ccc(C(=O)c3ccsc3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3 29125619 JDUMVZKYGAMGIV-UHFFFAOYSA-N 494.620 5.486 10 1 JKCF O=C1c2ccccc2C(=O)c2c1ccc1nc([C@@H](c3ccc(Br)cc3)N3CCCC3)[nH]c21 586985510 NHJHXGUMTCQQBS-HSZRJFAPSA-N 486.369 5.286 10 1 JKCF CC(C)n1c(-c2nc3cc(Oc4ccc(N)cc4)ccc3[nH]2)cc(Br)c1Br 587005538 YWFSXMRTTLKPGX-UHFFFAOYSA-N 490.199 6.512 10 1 JKCF CC1=NN(c2ccc(C)cc2)C(=O)/C1=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O 1857555534 OPFOEYRRLXNNBD-KOEQRZSOSA-N 486.531 5.760 10 1 JKCF COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](O)(CN=[N+]=[N-])CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C 48998255 ZPSQTBFRVKAMSM-BABHDUFESA-N 461.647 5.247 10 1 JKCF COc1cccc(CNCCCNc2ccnc3cc(-c4ccc(C(F)(F)F)cc4)ccc23)c1O 72124291 SRTBXKHATICTAJ-UHFFFAOYSA-N 481.518 6.227 10 1 JKCF COc1ccc2nc3cc(Cl)ccc3c(NC3CCN(CCc4ccc(Cl)cc4)CC3)c2c1 169306812 NGGLCYCUEBMGRL-UHFFFAOYSA-N 480.439 6.822 10 1 JKCF CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(Oc3ccc(N)cc3)cc2[nH]1 586935270 DAHXQTRSDHVISS-JOCHJYFZSA-N 470.982 5.266 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(Br)cc(OC(F)(F)F)c2O)N1 587723458 XEDYXYCOCQMDFY-KWKYVRJSSA-N 499.096 5.579 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)c2ccccc2)(c2ccccc2O)N1 587834907 UKCVAPFAUKTXRW-MYYSRTQBSA-N 454.339 5.345 10 1 JKCF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@H]2c1cc2c3c(c1O)CCCN3CCC2 963863573 ZMXUHNHWDLTYHX-FQRUVTKNSA-N 492.616 5.125 10 1 JKCF CC(C)=CCC/C(C)=C/C[C@]1(O)C(=O)c2cc(O)c(C)c(O)c2C(=O)[C@]1(Cl)CC=C(C)C 13369363 VGHMRYUOZDKQTD-QTDPTHNZSA-N 460.998 5.933 10 1 JKCF in-vitro O=C(c1ccc(-c2ccc3c(c2)CNC3)s1)N1N=C(c2cccnc2)C[C@@H]1c1c(O)cccc1F 71334244 NTOFFMAVACSJCM-JOCHJYFZSA-N 484.556 5.250 10 1 JKCF O=S(=O)(Nc1nc2ccccc2s1)c1ccc(NCc2ccc(Br)cc2O)cc1 103268214 GOONHLOCNHVTNB-UHFFFAOYSA-N 490.404 5.177 10 1 JKCF COC(=O)c1ccc(-n2c(-c3ccc(C)cc3)cc3c2CC(C)(C)CC3=O)c(O[C@@H]2CCOC2)c1 587924530 BNPSSVJMGMGGBO-OAQYLSRUSA-N 473.569 5.562 10 1 JKCF CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C(/C)c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1 1857589534 DWPFUPITQDISNV-HAHDFKILSA-N 459.458 5.366 10 1 JKCF CCCCCc1cccc(CCc2c(O)c(O)c3c(O)cccc3c2C=Cc2ccc(O)c(O)c2)c1 2356758903 PTQMFYRNTFNVPF-UHFFFAOYSA-N 484.592 7.056 10 1 JKCF CCOC(=O)c1cccc(-c2ccc(/C=C3\C(=O)N(c4ccc(Cl)c(C(=O)O)c4)N=C3C)o2)c1 113855531 IJBUZOLLAANVTC-UYRXBGFRSA-N 478.888 5.281 10 1 JKCF Cc1cc(Br)ccc1-n1cccc1-c1nc2cc(Oc3ccc(N)cc3)ccc2[nH]1 586981141 LAOWEVGYRNWJPY-UHFFFAOYSA-N 459.347 6.466 10 1 JKCF C[C@]1(c2cc(Cl)c3ccccc3c2O)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962955652 LIKJIHCDTVSXNP-QHCPKHFHSA-N 461.911 6.133 10 1 JKCF CC1=NN(c2ccc(C)cc2)C(=O)/C1=C/c1cn(-c2ccccc2)nc1-c1ccc(-c2ccccc2)cc1 1857550043 DAQUOAPFCHQWNO-NJZRLIGZSA-N 494.598 7.321 10 1 JKCF CC[C@@H](N=[N+]=[N-])[C@@H](O)[C@@]1([C@H](O)c2ccccc2)C(=O)N([C@@H](C)c2ccccc2)[C@H]1c1ccccc1 28822313 VKSLUGMDSPAQJH-AVHPBXTJSA-N 470.573 5.501 10 1 JKCF Cc1ccc(-c2cc(Br)ccc2OCC2CCCCC2)n1-c1cccc(C(=O)O)c1 40566057 LWMJDBJFRNWGIA-UHFFFAOYSA-N 468.391 6.873 10 1 JKCF Oc1ccccc1[C@@H]1O[C@@H](c2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)[C@H]2CCCCN12 66252481 LOYKJZBXZFWXJZ-WTNAPCKOSA-N 482.424 6.603 10 1 JKCF COC(=O)c1cccc(-n2c(C)cc([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c2C)c1 587751737 OHIGFHTVLIWUDB-JCQPUDPBSA-N 471.370 5.406 10 1 JKCF CC1(C)C[C@H]2CN(Cc3c(O)ccc4c(=O)c(-c5nc6ccccc6s5)c(N)oc34)[C@](C)(C2)C1 95579758 KFCXXNLQRIOVFN-YVORESIASA-N 475.614 5.758 10 1 JKCF Clc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1nc3cc(Br)c(Br)cc3[nH]1)N2 587078524 UJLSRVGTUPGRJC-PISHQANHSA-N 479.603 6.568 10 1 JKCF Cc1cnc(SC[C@]2(c3ccc(Cl)cc3)CC(=O)c3ccc4c(c3O2)CCCC4)s1 587535862 OWCIHNFFOLRIDA-DEOSSOPVSA-N 456.032 6.637 10 1 JKCF Nc1nc(Cl)c(/N=N/c2ccc(Cl)cc2)c(NC[C@@]2(CO)CC[C@@H](CCc3ccccc3)C2)n1 6018550 FGBCMWFHUAMCNL-LEWOGWGQSA-N 499.446 6.605 10 1 JKCF CCn1cc(C(=O)N2N=C(c3cc4ccccc4o3)C[C@@H]2c2ccccc2O)c(=O)c2ccc(C)nc21 64503599 RAPOVBSDRWQOJI-HSZRJFAPSA-N 492.535 5.168 10 1 JKCF O=C1C(=C(O)c2cccc(Cl)c2)C(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1 101099944 YGRCROUBJOGZNZ-UHFFFAOYSA-N 459.716 5.911 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(Br)c(Cl)c(Cl)c2O)N1 587672901 ITBWDMHJQDAYPS-BAHMLBHCSA-N 483.990 5.987 10 1 JKCF Cc1c(OCc2ccccc2)ccc([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1O 587801846 OBNFPPKGEIUNRI-MQNRADLISA-N 470.382 5.979 10 1 JKCF OCCC/C(=C(\c1ccc(O)cc1)c1ccc(N2CCN(C3CCC3)CC2)cc1)c1ccccc1 1857543488 YLKRJAAONQIOQR-NVQSTNCTSA-N 468.641 5.798 10 1 JKCF CCc1nc2c(C)cc(C)nc2n1Cc1ccc(N(CC)[C@H](C(=O)O)c2cc(F)ccc2F)cc1 13732558 DILMHWCAAVRXSR-VWLOTQADSA-N 478.543 5.589 10 1 JKCF CC(C)=CCC/C(C)=C/Cc1c([C@@H]2CC(=O)c3c(cc4c(c3O)CCC(C)(C)O4)O2)ccc(O)c1O 43207924 ZKXNHDOOHYNYTO-AVQBUJNVSA-N 492.612 6.849 10 1 JKCF C[C@@H](Nc1nccc(N2C(=O)OC(C)(C)[C@H]2c2ccccc2)n1)c1ccc(N2CCCCC2)cc1 142145150 DSEQOIQFYSICIW-CJFMBICVSA-N 471.605 6.117 10 1 JKCF CNc1cccc2c1C(=O)c1ccccc1[C@@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 587743094 NVLLLOCHSTVPOK-RKNYENMMSA-N 451.339 5.000 10 1 JKCF CC(C)=CCCC(C)=CCc1c(O)c(O)c(CC=C(C)C)c2c(=O)c3c(O)cc(O)cc3oc12 2356534080 GPHYDWLQZOOUFR-UHFFFAOYSA-N 464.558 6.513 10 1 JKCF Cc1ccc(NC(=O)Cn2c(O)c(/N=N\C(=O)c3cc4ccccc4cc3O)c3ccccc32)cc1 8686732 GBBPNMGSLZKXTF-KTMFPKCZSA-N 478.508 6.077 10 1 JKCF COc1ccc(C2=COc3cc(O)cc(O)c3[C@]23N[C@@H](C)Cc2ccc(F)c(Br)c23)cc1 587837160 DAGJABYUVMRPHE-CANCMXDXSA-N 498.348 5.219 10 1 JKCF Cc1cnc(SC[C@@]2(c3cccs3)N[C@@H](C)Cc3ccc(F)c(Br)c32)s1 587851199 BHAAUDUKJCBACW-WLRWDXFRSA-N 469.470 5.985 10 1 JKCF Cc1cc(-c2csc(-c3ccccc3NC(=O)c3ccco3)n2)c(C)n1-c1ccccc1F 587922253 MLIOXRBJMRAGLY-UHFFFAOYSA-N 457.530 6.869 10 1 JKCF COc1ccc(Br)c(-c2nc(-c3cc(C)n(-c4ccccc4F)c3C)cs2)c1 587922639 RRAVVYFPQNHUEF-UHFFFAOYSA-N 457.368 6.795 10 1 JKCF COc1ccc(OC)c2c1C[C@@H](C)N[C@@]2(COc1ccccc1C(C)C)c1ccc(O)cc1O 963632663 GMKYHVXKFXQHDE-WRHNGFHOSA-N 463.574 5.095 10 1 JKCF CC(C)CC(=O)O[C@H]1[C@@H](N2CCCCC2)c2c(ccc(C=CC(=O)N3CCCCC3)c2O)OC1(C)C 1857621568 IVCDQEWYXBNGOX-XCZPVHLTSA-N 498.664 5.074 10 1 JKCF COc1ccccc1NC(=S)N1N=C(c2ccc(O)c(C)c2)C[C@@H]1c1ccc(Cl)cc1 28653330 KRQDQQNCIGJMMW-OAQYLSRUSA-N 451.979 5.911 10 1 JKCF Cc1ccc([C@]2(CC(=O)c3ccco3)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(O)c1 587831448 WUONQTWYDMJTBH-PSLXWICFSA-N 458.327 5.246 10 1 JKCF Cc1cc([C@]2(C(=O)O)NCCc3cccc(-c4ccccc4)c32)c(C)n1-c1ccc(Cl)c(Cl)c1 962673175 XVMAXBMHTWCCGI-NDEPHWFRSA-N 491.418 6.542 10 1 JKCF CCN(CC)c1ccc(C(NC(=O)CCc2ccccc2)NC(=O)CCc2ccccc2)cc1 95578074 JWKFSYCFDRPJBG-UHFFFAOYSA-N 457.618 5.029 10 1 JKCF COCCN(CC(C)C)c1ccc(OC)c2nc(-c3c(OC)cc(COC)cc3OC)c(C)cc12 95580144 HAWIDCANNJBIHK-UHFFFAOYSA-N 482.621 5.491 10 1 JKCF CC1=CC[C@H]2C(C)(C)C[C@H](O)C[C@]2(C)[C@H]1CC[C@H](C)CCOC(=O)/C=C/c1ccc(O)c(O)c1 238759000 KFJOEAITVTUVHW-WDNQYLQKSA-N 470.650 6.230 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3ccc(Sc4ccccc4)cc3[nH]1)[C@@H]1CC=C[C@@H]21 587277473 WSZICEZFMBGOQL-FHAGJXEFSA-N 454.555 6.757 10 1 JKCF Cc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)n1-c1cccc(Cl)c1Cl 587542759 JFQFKXFQUVQXBE-BKMJKUGQSA-N 480.347 6.809 10 1 JKCF Cc1cc(O)c([C@@]2(c3ccccc3)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1Cl 587693705 NXLQJAIXSQUXSO-FATZIPQQSA-N 460.774 6.082 10 1 JKCF CCC[C@@H](CC1(c2nc3ccc(Oc4ccc(N)cc4)cc3[nH]2)CCCC1)C(=O)OCc1ccccc1 587781260 HIFBMRKIWCPFHK-QHCPKHFHSA-N 497.639 7.299 10 1 JKCF COc1cc(O)c([C@]2(/C=C\c3ccccc3)N[C@H](C)Cc3cc(Br)c(F)cc32)c(O)c1 587807775 MGTRZRKIKPIBFV-RZZQYGQPSA-N 484.365 5.499 10 1 JKCF COc1ccc(-c2cc3c(n2-c2cccc(-c4cccc(C(=O)O)n4)c2)CC(C)(C)CC3=O)cc1 587938618 ZSAPOWHULYQFJI-UHFFFAOYSA-N 466.537 6.068 10 1 JKCF Oc1ccc(F)cc1[C@]1(c2ccc(Cl)cc2)c2ccsc2CCN1Cc1cccnc1 962996059 GWNSKBNZCBOQQK-VWLOTQADSA-N 450.966 5.991 10 1 JKCF Cc1cccc2c1[C@H](C1=C[C@H]3c4ccccc4N(C)[C@@H]3C=C1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963862860 IOAQLUHQHMLTKN-JVBXDARBSA-N 486.612 5.771 10 1 JKCF COc1ccc([C@H]2Sc3ccc(C(F)(F)F)cc3-n3c(CN(C)C)ccc3[C@H]2OC(C)=O)cc1 26737414 CHQAHVVWAOKDEA-DNQXCXABSA-N 490.547 6.018 10 1 JKCF O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2cccc(Oc3ccccc3)c2)SC1=S 66258483 NGZSGAQUSTWNGW-YVUGPFRESA-N 461.564 5.376 10 1 JKCF Fc1cccc(CNc2ncnc3c2nc(-c2ccc(N4CCCC4)cc2)n3CCc2ccccn2)c1 82181539 NARKOVBGBIVVOB-UHFFFAOYSA-N 493.590 5.482 10 1 JKCF O=C1c2ccccc2C(=O)c2c1cc(Sc1ccc(Br)cc1)c1nsnc21 219722036 XDWOUXOVFXGHRH-UHFFFAOYSA-N 453.342 5.380 10 1 JKCF O=C1c2ccc(O)cc2O[C@@]2(C=C(c3cc(O)c(O)c(O)c3)Oc3ccccc32)[C@@H]1c1ccc(F)cc1 587356653 KWOBTTCFVUPFPU-GGXMVOPNSA-N 498.462 5.336 10 1 JKCF Cc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1cccc2ccccc12 587750328 HSEQRTMBUDLGNA-HAWMADMCSA-N 463.394 6.773 10 1 JKCF CC1(C)CC(=O)c2cc(-c3ccc(F)cc3)n(-c3cc4cnccc4c(Br)n3)c2C1 587939986 GOLJTCXJRVHWJX-UHFFFAOYSA-N 464.338 6.144 10 1 JKCF COc1ccc(Nc2ncnc3c2[C@@H](c2ccc(O)c(O)c2)c2ccc4ccccc4c2O3)cc1 1772647027 MYXAWGJJGISMCE-DEOSSOPVSA-N 463.493 6.079 10 1 JKCF O=C(O)c1cc(-c2ccc(/C=C3\SC(=O)N(CCc4ccccc4)C3=O)o2)ccc1Cl 73139149 PHRONBALCDINKX-MOSHPQCFSA-N 453.903 5.577 10 1 JKCF O=C1c2ccccc2C(=O)c2c1ccc1nc(/C=C\c3ccc(-c4ccc(Br)cc4)o3)[nH]c21 586999101 VIHGCYHVIHKVEX-UVTDQMKNSA-N 495.332 6.531 10 1 JKCF CNc1cccc2c1C(=O)c1ccccc1[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587334367 JICQCAJWRHFWEJ-UHSQPCAPSA-N 465.480 5.420 10 1 JKCF Cc1cc(C=O)c(C)n1-c1cccc([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587752676 SWUFBPIQLCYFFH-LFPIHBKWSA-N 455.371 5.606 10 1 JKCF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@]2(C)c1c(O)cc(C(F)(F)F)cc1F 963840839 CQGRFDXDPSSYRL-GYCJOSAFSA-N 497.485 5.759 10 1 JKCF COc1ccccc1NC(=O)O[C@H](COc1ccc(N)cc1)CN1CC=C(c2ccccc2)CC1 45228513 RKROHGIMTCVTMN-VWLOTQADSA-N 473.573 5.063 10 1 JKCF CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)C[C@@H](O)[C@@]12O[C@@]1(C)C(=O)c1ccccc1C2=O 169311605 DWBWYJKWTPYBQJ-KYZVDIRXSA-N 484.721 7.420 10 1 JKCF Oc1cc(O)cc(/C=C\c2ccc3c(c2)O[C@@H](c2cc(O)cc(O)c2)[C@H](c2ccc(O)c(O)c2)O3)c1 212260734 NKUZVJOKTLLGKC-NIQMLSLISA-N 486.476 5.344 10 1 JKCF O=C1c2ccccc2C(=O)c2c1ccc1nc(/C=C/c3ccc(OCc4cccc(Cl)c4)cc3)[nH]c21 587071479 NKPKSTVIVBCQQX-XNTDXEJSSA-N 490.946 6.741 10 1 JKCF Cc1ccc(C)c(Cn2c(C)c([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c3ccccc32)c1 587575175 DAWGPRFEVXGCPZ-BHDXBOSCSA-N 489.571 7.023 10 1 JKCF COC(=O)c1ccccc1-n1c(C)cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C 587749612 DWCIGJWRBPBAHE-NPMABZOXSA-N 471.370 5.406 10 1 JKCF CCOC(=O)Cn1c(C)c([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587753863 KBJPOEMPLCXFPM-ZAMGYDSWSA-N 459.359 5.038 10 1 JKCF Cc1ccc(-c2ccc(CCC(=O)O)n2-c2c(Br)cccc2-c2cnn(C)c2)s1 587935011 LIURVGKMZNJBPH-UHFFFAOYSA-N 470.392 5.694 10 1 JKCF Cc1c(CN2CCN(c3ccccc3)CC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 653846523 KFVDHNPKLSWPEI-UHFFFAOYSA-N 476.451 7.082 10 1 JKCF C[C@H](NC(=O)c1ccns1)c1ccc(O[C@@H]2CCN(c3ccc(OCC4CC4)cc3)C2)cc1 1772629310 WOAUTSGOUVLKND-MHECFPHRSA-N 463.603 5.081 10 1 JKCF CCCCCCC(=O)N(c1ccc(Nc2c3ccccc3nc3ccccc23)cc1)S(C)(=O)=O 26837276 PVNQGWBOTKKYHM-UHFFFAOYSA-N 475.614 6.395 10 1 JKCF COc1cc(O)ccc1[C@H]1Oc2cc3oc(=O)ccc3cc2[C@@H]2C=C(C)C[C@@H](c3ccc(O)c(O)c3)[C@H]12 42851117 AAEFZQHINRCTBX-ZHOVMQETSA-N 498.531 5.886 10 1 JKCF CN(C)c1ccc(CN2CCCN(Cc3ccc(N(C)C)cc3)C2c2ccc(C(F)(F)F)cc2)cc1 103279700 NURACGFSHDWGPJ-UHFFFAOYSA-N 496.621 6.244 10 1 JKCF Cn1c2c(c3cc(Br)ccc31)CCc1c-2nc2ccc(O)c3c2c1-c1ccccc1C3=O 586987090 ZZDQOQBIHJJGAX-UHFFFAOYSA-N 481.349 6.172 10 1 JKCF CN(C)c1ccc(N=Nc2ccc(-c3nc4cc(Br)c(Br)cc4[nH]3)cc2)cc1 587194732 AMYDTKQAEVGJNU-UHFFFAOYSA-N 499.210 7.236 10 1 JKCF CCCc1c(O)ccc2c1O[C@]1(C=C3Oc4cc(O)c(O)cc4C(c4ccccc4)=C3CC1=O)CC2=O 587493741 VPAXFDLVAIVMCQ-PMERELPUSA-N 496.515 5.211 10 1 JKCF Cc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1cccc(Br)c1 587681568 QDEBYWNUOJEISZ-IPQOISQHSA-N 492.230 6.382 10 1 JKCF CC(C)=CCCC(C)=CCCC(C)=CCc1c(O)cc2c(c1O)C(=O)C[C@H](c1ccc(O)c(O)c1)O2 2356454680 SRKJFBOJYRJRNL-HHHXNRCGSA-N 492.612 7.177 10 1 JKCF COc1cc(Br)ccc1/C=C1\SC(=S)N(c2cccc(C(F)(F)F)c2)C1=O 45495767 GVKJEVAZGIWNPS-CHHVJCJISA-N 474.323 5.882 10 1 JKCF COc1cc(C)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)NCCc2ccc(O)c(O)c2)c(C)c1C 66251919 PAKRGHNAVJFCKI-FRLKIOEGSA-N 461.602 5.853 10 1 JKCF CCN(CC)c1ccc(C2(c3ccc(N(CC)CC)cc3)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587503981 JHXRZEHGCZJVHD-UHFFFAOYSA-N 496.695 7.167 10 1 JKCF O[C@]1(C(F)(F)F)CC(c2ccc(Br)cc2)=NN1c1ccnc2cc(Cl)ccc12 28568315 HIIZYULEWVDCPP-SFHVURJKSA-N 470.676 5.516 10 1 JKCF Cc1cc(NCC(=O)N[C@H](c2cccc(F)c2)c2cc(Cl)c3cccnc3c2O)ccc1Cl 40914602 GIFLHDNYKQMLOA-HSZRJFAPSA-N 484.358 6.012 10 1 JKCF Cc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)n1-c1ccc(C(=O)O)cc1 587579333 UQAUSSDOTHWCNQ-ZEQKJWHPSA-N 455.466 5.201 10 1 JKCF Cc1ccc(-c2cc3c(n2-c2cccc(-c4cccc(C(=O)O)n4)c2)CC(C)(C)CC3=O)cc1 587938421 VWSJUKHEFRRYNU-UHFFFAOYSA-N 450.538 6.368 10 1 JKCF COc1cc(O)c2c(c1)OC(c1ccc(O)cc1)=C[C@]21c2cccc(Br)c2CCN1C 963271940 YHACMKHMMJSBRJ-VWLOTQADSA-N 480.358 5.034 10 1 JKCF Oc1ccccc1[C@@H]1CC(c2ccc(F)cc2)=NN1c1nc(-c2ccc(Br)cc2)cs1 1857580094 GMPDSDAAWQIFOH-QFIPXVFZSA-N 494.389 6.773 10 1 JKCF Cc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1cc(C(=O)O)c2cc[nH]c2c1 28708227 BEHWVVDVWLWXCI-UHFFFAOYSA-N 456.929 6.865 10 1 JKCF Clc1ccc(C/N=N\c2nc(Nc3cccc(Br)c3)nc(N3CCOCC3)n2)cc1 169723738 ZZQQGENBHBLZJU-NFFVHWSESA-N 488.777 5.152 10 1 JKCF O=C(O)c1ccc(COc2ccc(/C=C3\SC(=S)N(Cc4ccc(F)cc4)C3=O)cc2)cc1 473156144 SPZWFEWWZSQUGN-XKZIYDEJSA-N 479.554 5.504 10 1 JKCF O=C(O)c1ccc([N+](=O)[O-])c(COc2ccc(/C=C3\SC(=S)N(c4ccccc4)C3=O)cc2)c1 473172483 XANRDXIWJCUKFA-MTJSOVHGSA-N 492.534 5.278 10 1 JKCF CNc1ccc(NC)c2c1C(=O)c1ccccc1[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587334528 JSCDLJQYMKQBPC-YZNIXAGQSA-N 494.522 5.462 10 1 JKCF Cc1c([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc2n1Cc1ccccc1F 587567159 FMCQWCDMWMQTQP-FIBWVYCGSA-N 479.507 6.546 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(-c3ccccc3C(F)(F)F)c2O)N1 587712036 NDAQPMUIVDAGGR-GTJPDFRWSA-N 480.299 6.603 10 1 JKCF COC(=O)c1ccccc1-n1c(C)cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1C 587752059 PVIHHESGSCPWDP-ZLOXQWCVSA-N 471.370 5.406 10 1 JKCF COc1ccc(C2=C[C@]3(N[C@H](C)Cc4cc(Br)c(F)cc43)c3c(O)cc(O)cc3O2)cc1 587837132 CXSHQSYIEPBZTE-YMXBGEKHSA-N 498.348 5.219 10 1 JKCF Cc1cnc(SC[C@@]2(c3cccs3)N[C@H](C)Cc3ccc(F)c(Br)c32)s1 587851201 BHAAUDUKJCBACW-WYRIXSBYSA-N 469.470 5.985 10 1 JKCF Cc1cc(-c2csc(-c3cccc(CNC(=O)OC(C)(C)C)c3)n2)c(C)n1-c1ccccc1F 587922052 IEPOKTGWIGYSJT-UHFFFAOYSA-N 477.605 7.048 10 1 JKCF CCOC(=O)COc1cccc(-c2nc(-c3cc(C)n(-c4ccccc4F)c3C)cs2)c1 587922669 RXIWXVPPQUNAEQ-UHFFFAOYSA-N 450.535 5.966 10 1 JKCF O=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1-c1ccc(F)c(C(=O)OCc2ccccc2)c1F 587944205 ZSXDZTWCPTUGDS-UHFFFAOYSA-N 495.909 6.450 10 1 JKCF CN1c2ccc(OC(=O)NCCCCN3CCc4ccccc4C3)cc2CN2CCc3ccccc3[C@@H]21 1857557320 RFYZVVPCRZWWHF-SSEXGKCCSA-N 496.655 5.120 10 1 JKCF C[C@@H](Oc1cc(-c2ccn(Cc3ccccc3)c(=O)c2)cnc1N)c1c(Cl)ccc(F)c1Cl 1857559850 APPXGMLAUWCONV-OAHLLOKOSA-N 484.358 6.127 10 1 JKCF CCCSc1ccc2[nH]c(N3C(=O)/C(=C/c4ccc(SC)cc4)N=C3c3ccccc3)cc2c1 6040773 AYCSBUBFBOIHHL-XYGWBWBKSA-N 483.662 7.226 10 1 JKCF CCOc1cccc([C@@H]2CC(c3ccc4c(c3)OCO4)=N[C@H](c3cccc(Br)c3)N2)c1O 59524365 DESBTNDDSNAZNX-CPJSRVTESA-N 495.373 5.505 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2cc(Cl)ccc2O)(c2ccccc2Cl)N1 587700696 VUWBMAYEGZKXSF-YTEVENLXSA-N 481.192 6.427 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc3c(c2)CCN3Cc2ccccc2)N1 587766490 NNHJXJZTVXXRRI-LMKMVOKYSA-N 451.383 5.775 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)(c2ccc(N3CCOCC3)cc2)N1 587769404 AUBHKCNTTNXVDA-QYBDOPJKSA-N 481.409 5.251 10 1 JKCF COc1cc(O)c2c(c1)O[C@H](c1ccccc1)C[C@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 587830840 FXENEINYIPRTSZ-OGLLEDLLSA-N 484.365 5.604 10 1 JKCF Cc1cccc(C(=O)C[C@]2(c3ccccc3O)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587830963 GOZAKBSHTVSEBN-IVCQMTBJSA-N 468.366 5.653 10 1 JKCF CCCCc1ccc(-c2ccc(-c3nc(-c4cc(C)n(-c5ccccc5F)c4C)cs3)cc2)cc1 587922334 ORBWLSVBDUXXRC-UHFFFAOYSA-N 480.652 9.033 10 1 JKCF O=C1N=C(N2CCCCC2)S/C1=C(/C=C(CC(=O)c1ccccc1)c1ccccc1)c1ccccc1 1857600967 UFBYIDFBTPBATG-TUKZSLLCSA-N 492.644 6.870 10 1 JKCF CCOC(=O)[C@@]1(C(C)=O)[C@@H](c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2cccc(C)c2)cc1 40914268 XDXZGGUOJWPSEQ-FEHYVKGCSA-N 470.573 5.929 10 1 JKCF CC[C@H](C)Cn1c(-c2ccc(N3CCCC3)cc2)nc2c(NCc3ccc(Cl)cc3)ncnc21 82184951 DTYXKCWFKHTRDV-IBGZPJMESA-N 475.040 6.405 10 1 JKCF CCOc1ccc(N2CC(Oc3ccc([C@H](C)CC(=O)c4nc(C)sc4C)cc3)C2)cc1 96172993 QQFGUJRSMWBZLN-QGZVFWFLSA-N 450.604 5.803 10 1 JKCF Nc1ccc(Oc2ccc3nc(-c4cccc(S(=O)(=O)Nc5ccccc5F)c4)[nH]c3c2)cc1 587154938 VPKKATYTTVAXME-UHFFFAOYSA-N 474.517 5.544 10 1 JKCF Cc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1cc(Cl)ccc1Cl 587698063 YCZZULVPKOVFNT-SAHAZLINSA-N 482.224 6.926 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(-c3ccc(C(F)(F)F)cc3)ccc2O)N1 587716286 UHRFLNHXZZGWPP-IPQOISQHSA-N 480.299 6.603 10 1 JKCF COc1ccc2c(c1OC)[C@@](c1ccc(Cl)cc1)(c1cc(Cl)ccc1O)N(C)[C@@H](C)C2 962636208 YOEFLSDMIWPTAC-ODCWNRFASA-N 458.385 5.885 10 1 JKCF Cc1ccc(O)c([C@@]2(c3ccccc3Cl)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c1 962695658 JIYTWDGIVAZLSH-REWPJTCUSA-N 479.857 5.403 10 1 JKCF Cc1ccc(-c2cc(Br)ccc2OCc2ccc(F)cc2F)n1-c1ccc(C(N)=O)cc1 28822625 YUPSRBGKEVLEET-UHFFFAOYSA-N 497.339 6.171 10 1 JKCF CCc1ccc(-c2cc(Br)ccc2OCc2ccccc2)n1-c1cccc(C(=O)O)c1 40762952 ZXWGJVLGBVNKBX-UHFFFAOYSA-N 476.370 6.746 10 1 JKCF CCOCCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(C(F)(F)F)cc2)c1C 40918926 KTEYJBNCXYMANR-UHFFFAOYSA-N 451.510 5.454 10 1 JKCF Cc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n1-c1cccc(Br)c1 587504176 PXHDXFWNEBAUIL-DEOSSOPVSA-N 450.376 6.442 10 1 JKCF Cc1cccc2c1Oc1cc(O)cc(O)c1[C@@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 587843817 USRYEOKADUUWOR-DAOPMYJZSA-N 456.311 5.240 10 1 JKCF CSc1ccc(-c2ccc([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c(O)c2)cc1 587847256 SXEXZNHZKFUSQX-ZAMGYDSWSA-N 458.396 6.306 10 1 JKCF Cn1cccc1CN1CCc2sccc2[C@@]1(C)c1cc(OCc2ccccc2)cc([N+](=O)[O-])c1O 962377567 WZIBJSKWVRWDPO-MHZLTWQESA-N 489.597 5.601 10 1 JKCF COC(=O)[C@]1(C)C[C@H]2[C@]3(C)CC[C@@]4(C)c5cc(O)c(O)c(C)c5C(=O)C[C@H]4[C@@]3(C)CC[C@]2(C)CC1=O 2356645205 IWTGNLXWDMHZOI-MJKGDHHUSA-N 496.644 5.631 10 1 JKCF Cc1nc2ccc(OC(F)(F)F)cc2cc1-c1nc2ccc(Oc3ccc(N)cc3)cc2[nH]1 587121768 KREFCGFPVVDDIL-UHFFFAOYSA-N 450.420 6.360 10 1 JKCF COc1ccc([C@@]2(C3C(=O)c4ccccc4C3=O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587809679 RFFCAWKDBWXLQV-RMKBEBRYSA-N 494.360 5.070 10 1 JKCF Oc1ccc(OC(F)(F)F)cc1[C@H]1NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21 963816846 HUZSDKKASPNFKU-HSZRJFAPSA-N 454.448 5.586 10 1 JKCF COc1ccc2[nH]cc(CCCCN3CCN(c4ccc(OCc5ccccc5)cc4)CC3)c2c1 13582383 AQLHFZXPURDXGQ-UHFFFAOYSA-N 469.629 5.900 10 1 JKCF CC(=O)Nc1cc(C(=O)O)cc(-n2c(C)ccc2-c2cc(F)ccc2OCc2ccc(F)cc2)c1 28819031 IDPLKFAYVYZHGL-UHFFFAOYSA-N 476.479 5.967 10 1 JKCF Oc1ccccc1CNCc1ccc(-c2cnc(N3CCC[C@@H](c4ccccc4)C3)nc2)cc1 45189736 UPHCQMNFOMSWDY-AREMUKBSSA-N 450.586 5.523 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3c(Cl)c(Br)cnc3[nH]1)[C@H]1CC=C[C@H]21 587272384 RUEBXQOEHADNQU-MMPTUQATSA-N 460.719 5.417 10 1 JKCF Cc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1cccc(C(F)(F)F)c1 587715714 RZITWQXTWSRUKP-AMXDTQDGSA-N 481.331 6.638 10 1 JKCF Cc1ccc([C@]2(c3ccccc3)NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)c(O)c1 962951741 IRCLERBOUCYCOV-AREMUKBSSA-N 453.504 5.663 10 1 JKCF CC(C)CNC(=O)c1c(-c2ccc(COC(=O)c3ccc(O)c(O)c3)cc2)oc2ccccc12 1772585344 XJPUCNTWVJLKDG-UHFFFAOYSA-N 459.498 5.254 10 1 JKCF COc1cccc(CN2CCC[C@@H](c3nc(-c4ccncc4)ncc3-c3ccccc3C)C2)c1O 23128759 VBXPTWDKXGYYSJ-JOCHJYFZSA-N 466.585 5.608 10 1 JKCF COC(=O)c1c(OCc2ccncc2)c2ccccc2c2oc3c(c12)C(=O)c1ccccc1C3=O 28569299 IQYHACQZJCPEJF-UHFFFAOYSA-N 463.445 5.122 10 1 JKCF Cc1ccccc1CNc1ncnc2c1nc(-c1ccc(N3CCCC3)cc1)n2C[C@@H]1CCCO1 82180205 KYJGRSDCKBYYNV-DEOSSOPVSA-N 468.605 5.193 10 1 JKCF CCCc1c(O)ccc2c1O[C@H](c1cc(C)n(-c3ccc(O[C@@H](C)C(=O)O)cc3)c1C)CC2=O 587471475 RJPLBCFEKWMGDH-GKVSMKOHSA-N 463.530 5.311 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](/C=C\c2ccc(N(C)C)cc2)(c2ccccc2)N1 587757037 UDVRFONOONULGN-JYGVTCPRSA-N 465.410 6.145 10 1 JKCF Cc1ccc(O)c([C@@]2(c3ccccc3Cl)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c1 962695657 JIYTWDGIVAZLSH-OFNKIYASSA-N 479.857 5.403 10 1 JKCF CC[N+]1=C(C=C2Sc3cccc(F)c3N2C)S/C(=C\C=C2/Sc3ccccc3N2C)C1=O 1911574011 RNTOOVJDQDJFLR-YXZJEIOKSA-N 482.651 5.881 10 1 JKCF Oc1c(CN2CCCCCC2)ccc2c1CCN(CCCCC=C(c1ccccc1)c1ccccc1)C2 26472411 KAANWQHRRZOPEU-UHFFFAOYSA-N 494.723 7.429 10 1 JKCF O[C@]1(C(F)(F)F)CC(c2ccc(-c3ccccc3)cc2)=NN1c1ccnc2cc(Cl)ccc12 28568400 ZKKJNQIXZJYUGV-DEOSSOPVSA-N 467.878 6.421 10 1 JKCF COc1ccccc1NC(=S)N1N=C(c2ccc(O)c(C)c2)C[C@H]1c1ccccc1Cl 28653374 REDFYTRFPGENIC-NRFANRHFSA-N 451.979 5.911 10 1 JKCF Cc1ccc([C@@H](NC(=O)CN(C)Cc2ccccc2)c2cc(Cl)c3cccnc3c2O)cc1 40899983 KPASRVKEDGDSOQ-RUZDIDTESA-N 459.977 5.240 10 1 JKCF O=C(/N=N/c1c(O)[nH]c2ccc(Br)cc12)c1cc(-c2ccc(Br)cc2)[nH]n1 103961998 HJARXGYNHLRWLT-OCOZRVBESA-N 489.127 5.713 10 1 JKCF Cc1[nH]c(N=Nc2cccc(C(=O)O)c2)c(C)c1[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587794434 VADWJQQQNOTXMR-FNODVLLQSA-N 499.384 6.444 10 1 JKCF CCOC(=O)CCCCCC[C@]1(c2ccc(N(CC)CC)cc2)NCCc2cc(C)c(F)cc21 962141126 BKHCBQUKGOEQST-GDLZYMKVSA-N 468.657 6.273 10 1 JKCF Cc1ccc(-c2cc(Cl)ccc2OCc2ccc(F)cc2F)n1-c1cccc(C(=O)O)c1 40566779 QUMWAVKQMXOVRP-UHFFFAOYSA-N 453.872 6.662 10 1 JKCF C[C@H](/N=N/c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1c(C(=O)O)noc1CCc1ccc2ccccc2c1 169727567 PIORGIYATXPETN-RJDXDPGKSA-N 489.444 5.973 10 1 JKCF CCn1c(SCC(=O)N=Nc2c(O)[nH]c3ccccc23)nnc1-c1ccc(C(C)(C)C)cc1 253783186 XDUHNYCBXXUDAH-UHFFFAOYSA-N 462.579 5.852 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cc(Br)cc(Cl)c2O)N1 587677208 HJBUYIQUVRRVBZ-WNWIJWBNSA-N 463.572 5.507 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccc(Cl)cc1Oc1cc(O)cc(O)c12 587695185 IMCQKUZVXIDWKX-MGUXCZDKSA-N 476.729 5.585 10 1 JKCF COc1ccc(/C=C/[C@@]2(c3ccccc3O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587808116 NNFAVBRMGFKSPF-MVYQVFQPSA-N 468.366 5.794 10 1 JKCF Cc1ccc2c(c1)Oc1cc(O)cc(O)c1[C@@]21N[C@H](C)Cc2ccc(F)c(Br)c21 587837587 IXFXCIOOCDZFJY-SFDCACGMSA-N 456.311 5.240 10 1 JKCF CC(C)c1cc2c(c(O)c1O)C1=CCC[C@](C)(COC(=O)c3ccc(O)c(O)c3)[C@]1(C)C=C2 13299296 VIWAYXHMGDZRSR-KAYWLYCHSA-N 450.531 5.706 10 1 JKCF biogenic C[C@H]1CCCN(c2cc(Cc3ccc(C(=O)O)cc3)c3c4c(onc24)-c2ccccc2C3=O)C1 95562137 UQOANBCHMACUSW-INIZCTEOSA-N 452.510 5.565 10 1 JKCF CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCc1ccccc1/C2=C(\C)c1nnn[nH]1 140696711 VJRUFEVPBAFDQS-XHPQRKPJSA-N 475.600 5.250 10 1 JKCF CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccccc1-c1nc2ccc(Oc3ccc(N)cc3)cc2[nH]1 587948990 LWJUGEGESLDTHM-BUVJYCSZSA-N 483.612 7.222 10 1 JKCF COc1ccc(N2CCC3(CCN(CCCSc4nnc(-c5ccccc5)n4C)CC3)CC2)cc1 1772613310 RBVCBWQAGOAYTL-UHFFFAOYSA-N 491.705 5.356 10 1 JKCF CC1=NN(c2cccc(Cl)c2)C(=O)/C1=C\c1cn(C(=O)c2ccc(Cl)cc2)c2ccccc12 72106592 URJOSPGRYMPPJZ-QRVIBDJDSA-N 474.347 6.443 10 1 JKCF O=C(O)CSc1cc(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c2ccccc2c1O 143110284 NZJRLTZEJDEFLT-UHFFFAOYSA-N 499.997 5.843 10 1 JKCF Cc1[nH]c(N=Nc2cccc(C(=O)O)c2)c(C)c1-c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587105714 FYXVFFADILCBKU-UHFFFAOYSA-N 472.504 7.172 10 1 JKCF COC(=O)c1ccc(F)c(-c2cccc([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c2O)c1 587722259 XSSHBFSBKWUREK-IPQOISQHSA-N 488.328 5.510 10 1 JKCF Cc1ccc(C(=O)O)cc1-n1c(C)cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C 587750342 HSQYYXAXYSZJRY-ZAMGYDSWSA-N 471.370 5.626 10 1 JKCF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1cc(C)n(-c2ccc(F)cc2)c1C 587863881 CVBUBRVUPAQXED-UHFFFAOYSA-N 471.454 6.203 10 1 JKCF Oc1cc2c(cc1O)[C@H](c1ccccc1)N(C(=S)NCCc1ccc(Cl)cc1Cl)CC2 1857558614 OURVMFRVHPHLBJ-QHCPKHFHSA-N 473.425 5.469 10 1 JKCF CC[C@H]1CCCN(c2ccc(C3=C[C@@]4(CCc5cc(O)ccc54)c4ccc(O)cc43)cc2)CC1 27436559 DLWOXMGOAOFZST-JCOAXYOVSA-N 451.610 6.792 10 1 JKCF O=C1/C(=C/c2ccc(-c3cccc(-c4nnn[nH]4)c3)o2)SC(=S)N1c1cccc(C(F)(F)F)c1 66104043 UFFAGGPDBQBYJP-WQRHYEAKSA-N 499.499 5.551 10 1 JKCF CC(C)=CCC/C(C)=C\C[C@]1(O)C(=O)c2cc(O)c(C)c(O)c2C(=O)[C@@]1(Cl)CC=C(C)C 83924514 VGHMRYUOZDKQTD-DVABDIIUSA-N 460.998 5.933 10 1 JKCF in-vitro Cc1c(-c2cccnc2)nc2cc(F)ccc2c1N1CC(C)(C)c2ccc(N3CCOCC3)cc21 95552713 IGGNGGDYLDZKTR-UHFFFAOYSA-N 468.576 6.010 10 1 JKCF in-vitro O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccccc2OCCc2ccccc2)SC1=S 96929612 VDYWCAFFDRHNJM-WPJOPHNKSA-N 489.618 5.205 10 1 JKCF CCN(CC)c1ccc([C@H]2Nc3ccccc3N=C3C[C@@H](c4ccc(OC)cc4)CC(O)=C32)cc1 103868378 WGXREEHNFKVDPN-YKGWIAGDSA-N 467.613 7.170 10 1 JKCF COc1cc(O)c([C@@]2(CCc3ccccc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(O)c1 587805726 FWSONIOWRYCCRI-MQNRADLISA-N 486.381 5.419 10 1 JKCF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@]2(c1ccc(O)cc1)c1ccccc1O 963853766 IBYRTMGHBMMWEG-ONOMSOESSA-N 489.568 5.335 10 1 JKCF CCc1nc2c(C)cc(C)nc2n1Cc1ccc(N(CC)[C@@H](C(=O)O)c2cccc(C)c2)cc1 13732550 RCPRMUNQEOBEOY-AREMUKBSSA-N 456.590 5.619 10 1 JKCF O=[N+]([O-])c1ccc2c(Nc3ccc(NS(=O)(=O)c4ccccc4)cc3)c3ccccc3nc2c1 26837817 OSOZNTDXCKLJSP-UHFFFAOYSA-N 470.510 5.841 10 1 JKCF O=C(Nc1ccccc1)N(Cc1cc(Br)ccc1O)c1ccccc1Br 72176071 GJKSWAIOKCQQAX-UHFFFAOYSA-N 476.168 6.156 10 1 JKCF C[C@H](Nc1nccc(N2C(=O)OC[C@]2(C)c2ccccc2)n1)c1ccc(N2CCCCC2)cc1 218480919 YVODIRDFZUWKBG-CCLHPLFOSA-N 457.578 5.512 10 1 JKCF Cc1sc2c(c1C)C(=O)N/C(=C\S[C@H](C)c1nc3ccc(Oc4ccc(N)cc4)cc3[nH]1)N2 587031212 MFFRARXMFXCODU-XLTHYULKSA-N 477.615 6.064 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3ccc(-c4nc5ccccc5s4)cc3[nH]1)[C@H]1CC=C[C@@H]21 587276550 LSJQKZYQNOWXKK-UZEJHQAJSA-N 479.565 6.883 10 1 JKCF Cc1cc2c(cc1-n1c(C)cc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c1C)OCCO2 587579227 TWLDMMDYLLFBFD-LITSAYRRSA-N 483.520 5.582 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](/C=C/c2ccc(Cl)cc2)(c2ccc(N(C)C)cc2)N1 587697811 MXNKFNKJEVYNTF-XRFUIFJFSA-N 499.855 6.799 10 1 JKCF Oc1cc(O)cc(C=Cc2ccc3c(c2)O[C@H]2c4cc(O)c(O)cc4-c4c(O)cc(O)cc4[C@H]2O3)c1 2356505418 DWARHOLOHNYUGA-WUFINQPMSA-N 484.460 5.325 10 1 JKCF CC(C)(Oc1ccc([C@H](/N=N/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc(Cl)cc2)cc1)C(=O)O 49792894 ZYVJLSOPEYAJSE-JMSHBIQUSA-N 498.879 6.272 10 1 JKCF O=C1c2ccccc2C(=O)c2c1ccc1nc(-c3cc(-c4ccccc4)nc4c(Cl)cccc34)[nH]c21 587082455 OYPLSMNZWPQNCS-UHFFFAOYSA-N 485.930 6.874 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(Cl)c(I)c2O)N1 587739706 VLZLRBSRSMEIKZ-NZFNHWASSA-N 496.545 5.175 10 1 JKCF Cc1cc(-c2csc(-c3ccc(S(=O)(=O)N(C)C)cc3)n2)c(C)n1-c1ccccc1F 587922285 NOBAHJUSGLHFKM-UHFFFAOYSA-N 455.580 5.274 10 1 JKCF CCN(CC)c1ccc([C@@H]2[C@@H]3CCCC[C@]3(O)CCN2C(=O)C=Cc2ccc(C(C)C)cc2)cc1 2356583506 VUKJILLDBZDVEJ-NBZVVWIMSA-N 474.689 6.564 10 1 JKCF CC(C)(c1ccc(O)c(CN2CCCCCC2)c1)c1ccc(O)c(CN2CCCCCC2)c1 26499322 GHZGEEOGCPBASL-UHFFFAOYSA-N 450.667 6.176 10 1 JKCF in-vivo Cc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)n1-c1cccc2ccccc12 587580484 YEZDMUUGMPNZKM-BHBYDHKZSA-N 461.517 6.656 10 1 JKCF O=C(N=Nc1c(O)[nH]c2ccc(F)cc12)/C(=C/C=C/c1ccccc1)NC(=O)c1ccccc1 617960060 MBWQUPFKQGKMRF-OHDYZSERSA-N 454.461 5.650 10 1 JKCF O=C(O)c1ccc(N[C@H](c2ccc3cccnc3c2O)c2c(F)cc(Br)cc2F)cc1 653808072 HQMKAOUVJDPJJJ-OAQYLSRUSA-N 485.284 5.881 10 1 JKCF C[C@]12CC[C@@H]3c4ccc(O)c(O)c4CC[C@H]3[C@@H]1CC[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587610655 RAKBDBSQTJNPIQ-ITOLFQBYSA-N 498.575 6.060 10 1 JKCF CCOc1cc(-n2c(-c3ccc(OC)cc3)cc3c2CC(C)(C)CC3=O)c(Cl)cc1C(=O)O 587941603 QETWOTYTEKMERY-UHFFFAOYSA-N 467.949 6.058 10 1 JKCF CC(C)=CCCC(C)=CCc1c(O)cc2c(c1O)C(=O)Oc1c(cc(O)c(O)c1CC=C(C)C)O2 2356555199 LPILTZUCZVFKIO-UHFFFAOYSA-N 480.557 6.578 10 1 JKCF CCOc1cccc([C@@H]2C=C(c3ccc4c(c3)OCO4)N[C@H](c3ccccc3Cl)N2)c1O 2934367 XMEIMLIUEUQKKC-CPJSRVTESA-N 450.922 5.147 10 1 JKCF N[C@H]1N=C(c2ccc([N+](=O)[O-])cc2)C=C(c2ccc(Nc3c4ccccc4nc4ccccc34)cc2)O1 84689857 HDHUBFQSNVTQBY-LJAQVGFWSA-N 487.519 6.143 10 1 JKCF O=C1c2ccccc2-c2cc(-c3ccc4c(c3)[C@@H]3C=CC[C@H]3[C@@H](C(=O)O)N4)nc3ccc(O)c1c23 586989342 FSSUUSUKGPKEFL-ALQUZDBKSA-N 460.489 5.357 10 1 JKCF Cc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1ccc(C(=O)O)cc1 587753776 WSLOPXHMTSXVQD-AMXDTQDGSA-N 457.343 5.318 10 1 JKCF Oc1cc(O)cc(C=Cc2ccc3c(c2)O[C@H](c2ccc(O)c(O)c2)[C@@H](c2cc(O)cc(O)c2)O3)c1 2356626924 PKWWKWRCCYGTHQ-VSGBNLITSA-N 486.476 5.344 10 1 JKCF Oc1cc2cc(c1O)Oc1ccc(cc1)CCc1ccc(O)c(O)c1Oc1cccc(c1)CC2 14587021 NCHXANMHUQGJGW-UHFFFAOYSA-N 456.494 5.977 10 1 JKCF biogenic COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(Br)ccc12 26003194 OMWDRBUUMHVGEL-UHFFFAOYSA-N 472.364 5.274 10 1 JKCF CC1=NN(c2cc(Cl)ccc2Cl)C(=O)[C@@H]1/N=N/c1n[nH]c2nc3cc4ccccc4cc3cc12 103271832 HVDYLXKXAAZPSH-OCJJCEGGSA-N 488.338 6.446 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)c2ccc(Cl)cc2)(c2ccccc2O)N1 587705167 XCJOJQDQLXWRIP-LFPIHBKWSA-N 488.784 5.998 10 1 JKCF CCCCC[C@@H](O)C[C@@H](CCc1cc(CN2CCCC2=O)c(O)c(OC2CCCC2)c1)OC(C)=O 2356360030 XLUUSWCDRNBSFS-ILBGXUMGSA-N 489.653 5.032 10 1 JKCF Fc1ccc(CNc2ncnc3c2nc(-c2ccc(N4CCCC4)cc2)n3CCc2ccccn2)cc1 82185584 ZGKUMUNPHFBUMY-UHFFFAOYSA-N 493.590 5.482 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3ccc(Oc4ccc(N)cc4)cc3[nH]1)[C@H]1CC=C[C@H]21 587275728 GCSXDMDDMKSGCN-RLSLOFABSA-N 453.502 5.981 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(Cl)cc2)(c2cc(F)ccc2O)N1 587729620 HUDTUQIIZLJMLR-YTEVENLXSA-N 464.737 5.912 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc3c4c(c2O)C(C)(C)CCN4CCC3(C)C)N1 587794017 SIQOBWYHZULGDV-PEBXRYMYSA-N 487.457 6.086 10 1 JKCF Cc1cc(-c2csc(COc3ccc(OC(F)(F)F)cc3)n2)c(C)n1-c1ccccc1F 587922025 GXXUQDXQEYPIHL-UHFFFAOYSA-N 462.468 6.834 10 1 JKCF Cc1cnc(SC[C@]2(c3cccs3)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)s1 962633191 HIAXMIAKOIFCME-DNQXCXABSA-N 481.668 5.196 10 1 JKCF COc1c(-c2oc3cc(O)cc(O)c3c(=O)c2CC=C(C)C)cc(O)c(O)c1CC=C(C)C 1857634326 BIWZENIWQDFPEX-UHFFFAOYSA-N 452.503 5.308 10 1 JKCF Oc1cc(O)cc(C=Cc2ccc3c(c2)O[C@H]2c4ccc(O)c(O)c4-c4c(O)cc(O)cc4[C@H]2O3)c1 2356652657 LASDCZDMXGLPGW-WUFINQPMSA-N 484.460 5.325 10 1 JKCF C[C@@H](Cc1cc(O)c(O)cc1Br)[C@H](C)Cc1cc(O)c(O)cc1Br 13474189 RPWAFUHXMZVHEN-AOOOYVTPSA-N 460.162 5.091 10 1 JKCF CC(C)=CCC/C(C)=C/Cc1c(O)c(O)c(CC=C(C)C)c2c(=O)c3c(O)cc(O)cc3oc12 15120666 GPHYDWLQZOOUFR-LICLKQGHSA-N 464.558 6.513 10 1 JKCF endogenous,in-man CC(C)(C)C(=O)OC[C@@]1(CO)C/C(=C\CCCCCCCCCCCCCCCN=[N+]=[N-])C(=O)O1 45366623 VDJVOLAXYVCRCG-VDBPHUHZSA-N 493.689 6.952 10 1 JKCF CCCCC[C@@]1(c2c(O)cc(OC)c(Cl)c2O)N[C@H](C)Cc2ccc(F)c(Br)c21 587691771 HVVHLYGYNHBZLU-VERVWZFWSA-N 486.809 6.020 10 1 JKCF COC(=O)c1ccc(-n2c(C)cc([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c2C)cc1 587749250 DAODHAIQMUQYQO-ZAMGYDSWSA-N 471.370 5.406 10 1 JKCF Cc1ccc2c(c1)Oc1cc(O)cc(O)c1[C@@]21N[C@H](C)Cc2cc(Br)c(F)cc21 587837699 KLAIZKGPTQBCBY-SFDCACGMSA-N 456.311 5.240 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc(CCn4nc(C)cc4C(F)(F)F)n3)c2C)c1 587924331 SDGWYSXJWNWKFO-UHFFFAOYSA-N 476.593 6.706 10 1 JKCF Cc1cnc(SC[C@]2(c3cccs3)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)s1 962633190 HIAXMIAKOIFCME-BJKOFHAPSA-N 481.668 5.196 10 1 JKCF CC(C)(C)c1cc([C@@]2(c3ccccc3)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c(O)cc1O 963001707 ZVYGFHXEKWKYMW-AFMDSPMNSA-N 487.930 5.218 10 1 JKCF CCn1c2c(c3ccccc31)CCN(C(=O)c1cccc(OC)c1)[C@H]2c1ccc(Cl)c(Cl)c1 1857585922 JDEGGXLRMJLZFQ-VWLOTQADSA-N 479.407 6.765 10 1 JKCF CCOC(=O)[C@]1(C(C)=O)[C@@H](c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2ccc(O)cc2)cc1 40914137 BBMGJDACJDQLSS-PWQPNNMMSA-N 472.545 5.326 10 1 JKCF CC1=C(C(=O)Nc2ccc(C)cc2)[C@H](c2ccc(O)cc2O)NC(SCc2ccccc2)=N1 49053346 HGHKZQFWOAHCDL-DEOSSOPVSA-N 459.571 5.253 10 1 JKCF CC(C)COc1ccccc1-c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccccc3c2N)cn1 201510761 WEZQTMIKTPPLDX-ZQHSETAFSA-N 476.558 6.181 10 1 JKCF Cc1cc(O)c(O)c(Oc2cc(C)c3c4c(c(=O)oc3c2O)Nc2c(O)cc(C)cc2S4)c1 201561483 NNYOWPIPRRICQQ-UHFFFAOYSA-N 465.483 5.541 10 1 JKCF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/c2nc3ccc(Oc4ccc(N)cc4)cc3[nH]2)c1 587048814 ARNYEDDLURDFER-OUKQBFOZSA-N 489.963 5.981 10 1 JKCF Cc1cccc2c1Oc1cc(O)cc(O)c1[C@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 587842541 QBNDMOJMPJXWDS-MYODQAERSA-N 456.311 5.240 10 1 JKCF CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)cc(-c2ccccc2OC)c1O 28019438 VFHHIVLGWBASTM-UHFFFAOYSA-N 461.993 6.855 10 1 JKCF CCCn1c2ccc([C@H]3CCCCO3)cc2c2c3c(c4c(c21)CCc1c-4cnn1C)C(=O)NC3 49036728 UUBXBQZHBPECIP-HSZRJFAPSA-N 454.574 5.189 10 1 JKCF O=C1c2ccc(N/C3=N\CCCCCC3)cc2C(=O)c2ccc(N/C3=N\CCCCCC3)cc21 169324849 TZVOEPXGCQHQDO-UHFFFAOYSA-N 456.590 6.011 10 1 JKCF COc1ccccc1NC(=S)N1N=C(c2ccccc2O)C[C@H]1c1cccc2ccccc12 1772577019 KBZLKJSOHPTUQI-DEOSSOPVSA-N 453.567 6.102 10 1 JKCF COc1ccccc1NC(=S)N1N=C(c2ccc(O)c(C)c2)C[C@@H]1c1cccc([N+](=O)[O-])c1 28653383 RFIMNSBONCEJHQ-OAQYLSRUSA-N 462.531 5.166 10 1 JKCF COc1ccc2c(c1)CC[C@H]1CN(CC[C@H]3CC[C@H](NC(=O)c4ccc5ncccc5c4)CC3)CCN21 101034636 MOCJUYFHWOGASB-FDJWOJMMSA-N 498.671 5.059 10 1 JKCF CC(=O)N[C@@H](Cc1nc2ccc(Oc3ccc(N)cc3)cc2[nH]1)c1ccc(Br)cc1 586985610 QEOMWQHSYMQQBB-NRFANRHFSA-N 465.351 5.120 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3ccc(Br)c([N+](=O)[O-])c3[nH]1)[C@@H]1CC=C[C@H]21 587272921 XYFUUYCPPITLMF-JKDFXYPNSA-N 470.283 5.277 10 1 JKCF COc1ccc(C2=C[C@]3(N[C@H](C)Cc4ccc(F)c(Br)c43)c3c(O)cc(O)cc3O2)cc1 587837603 JCUVQJKAYQCLQW-YMXBGEKHSA-N 498.348 5.219 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C(c3ccccc3)Oc3cccc(O)c32)N1 587838552 NWHRVTWNXMNRGT-BSEYFRJRSA-N 452.323 5.505 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C(c3ccccc3)Oc3c2ccc(O)c3O)N1 587839973 VZLQZKVTZRFUAR-YEBMWUKDSA-N 468.322 5.211 10 1 JKCF CC(=O)c1ccc2c(c1)[C@@H](c1ccc(C)n1-c1ccccc1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962630817 QCZJJEXWDRXYCT-DQEYMECFSA-N 474.557 5.324 10 1 JKCF Oc1cc(Br)c(F)cc1[C@@H]1c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962647960 VOVSMCPRGRFJFY-UUOWRZLLSA-N 453.355 5.130 10 1 JKCF O=C(Nc1ccc(CC[S@](=O)/C=C/c2ccc(O)c(O)c2)cc1)C12CC3CC(CC(C3)C1)C2 1857639731 ZJKLHQJGXRVRIE-ZUBLGONESA-N 465.615 5.215 10 1 JKCF COc1ccc(Nc2c(-c3ccc4nccnc4c3)c(C)nn2-c2ccccc2)c(C(=O)O)c1 64548821 FGMAGPJBGACOHZ-UHFFFAOYSA-N 451.486 5.241 10 1 JKCF COc1ccc2c(c1)CC[C@H]1CN(CC[C@H]3CC[C@H](NC(=O)c4cc5ccccc5cn4)CC3)CCN21 253639309 RWECYRDRMKGRTC-CAVYSCNFSA-N 498.671 5.059 10 1 JKCF CCCc1c(O)ccc2c1O[C@@]1(CC[C@H]3[C@@H]4CC[C@H]5C(=O)C(=O)CC[C@]5(C)[C@H]4CC[C@@]31C)CC2=O 587480423 KDUITJAULHLKPW-OZAXQZNFSA-N 478.629 5.840 10 1 JKCF Cc1c([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccc2n1Cc1ccccc1Cl 587692021 AMRDTZPSJNQRPZ-QWXGXRTQSA-N 497.839 7.177 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C(c3ccc(O)cc3)Oc3cccc(O)c32)N1 587836744 BCFNNOMBMXTKQV-YEBMWUKDSA-N 468.322 5.211 10 1 JKCF CCOC(=O)[C@]1(N)[C@H]2C[C@@H](C[C@@H]2c2cccc(Nc3ccc(N)cc3)c2)[C@H]1Sc1ccccc1 1857597413 UNERZHAOJDVDOW-CUPNMTIGSA-N 473.642 5.557 10 1 JKCF COc1ccc(N2C[C@H]3CC[C@H]2C[C@]32Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587341866 XZCXIGKJBOLGND-ZNENXHPNSA-N 459.517 5.327 10 1 JKCF CCCc1c(O)ccc2c1O[C@](CSc1ncc(C)s1)(c1ccc(Cl)cc1)CC2=O 587494051 HUJBEHSPFPIFTR-HSZRJFAPSA-N 460.020 6.416 10 1 JKCF Oc1ccccc1[C@H]1CC(c2ccc(F)cc2)=NN1c1nc(-c2cccc(Br)c2)cs1 1857599884 WOKOJJHCUBJDAX-JOCHJYFZSA-N 494.389 6.773 10 1 JKCF COc1c(O)c(O)cc2c1C=C[C@@H]1[C@@H]2O[C@@H]2C[C@H](c3ccc(O)c(CCC(C)C)c3)CC[C@H]2[C@H]1O 2356730042 BNXFJJIGAIDAHS-OMPZFTNHSA-N 480.601 5.428 10 1 JKCF CCc1nc2c(C)cc(C)nc2n1Cc1ccc(N([C@@H](C)CC)[C@@H](C(=O)O)c2ccccc2)cc1 13732486 HQGWRSPBVAUTID-KDYSTLNUSA-N 470.617 6.090 10 1 JKCF Cc1cc([C@@]2(C)CCCC2(C)C)c(O)c(O)c1Cc1cc(O)c(O)c([C@]2(C)CCCC2(C)C)c1 14587382 MCXRIDOZKCUBHM-IHLOFXLRSA-N 466.662 7.344 10 1 JKCF biogenic CC(C)(C)NCc1cc(Nc2ccnc3cc(Cl)ccc23)cc(-c2ccc(C(F)(F)F)cc2)c1O 28023080 UWWMBOJJWKWCIX-UHFFFAOYSA-N 499.964 7.911 10 1 JKCF CC[C@H](C)Cn1c(-c2ccc(N3CCCC3)cc2)nc2c(NCc3cccc(Cl)c3)ncnc21 82181196 COBNQAZQMQDDOZ-IBGZPJMESA-N 475.040 6.405 10 1 JKCF COc1cc(-c2nc3ccc(Oc4ccc(N)cc4)cc3[nH]2)cc(-c2ccc(C(=O)O)cc2F)c1 587143578 JRWBXXGSHBBQNW-UHFFFAOYSA-N 469.472 6.117 10 1 JKCF CCN1CCN(c2ccc([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c(Cl)c2)CC1 587691511 CCJINCRDKCMKMG-PEBXRYMYSA-N 466.826 5.007 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(Br)cc(OC(F)(F)F)c2O)N1 587718250 HVDIOFAQPJCOMX-NZFNHWASSA-N 499.096 5.579 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)N1 587747378 NETGPQDEZYCDQU-RCDICMHDSA-N 462.363 5.284 10 1 JKCF COc1cc2c(cc1OC)[C@@](Cc1ccc(Br)cc1)(c1ccc(O)cc1O)N(C)[C@H](C)C2 962615911 AOYCITGGLIGYDN-AKJBCIBTSA-N 498.417 5.240 10 1 JKCF c1cc(N2CCCCC2)ccc1CNC[C@H]1CCC[C@@H](CNCc2ccc(N3CCCCC3)cc2)C1 95589267 WBBSVFZJQMADCC-RNPORBBMSA-N 488.764 6.353 10 1 JKCF Cc1ccc(-n2[nH]c(C)c(N=Nc3cccc(-c4cccc(-c5nn[nH]n5)c4)c3O)c2=O)cc1C 377853492 YLSNQYHZCMCURB-UHFFFAOYSA-N 466.505 5.059 10 1 JKCF CN(C)c1ccc(N=Nc2ccc(-c3nc4cc(-c5nc6ccccc6s5)ccc4[nH]3)cc2)cc1 587194790 BDRDRGZMTGOCRA-UHFFFAOYSA-N 474.593 7.988 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cc(Br)cc(Cl)c2O)N1 587678055 JHUIXRCNTIDFGF-CQLKUDPESA-N 463.572 5.507 10 1 JKCF CC(C)=CC[C@@H]1C(=O)c2ccccc2C(=O)[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587822630 LRSBQUUQBPPBTR-CLNHLTTHSA-N 456.355 5.369 10 1 JKCF CCOC(=O)[C@]1(N)[C@H]2C[C@@H](C[C@H]2c2cccc(Nc3ccc(N)cc3)c2)[C@H]1Sc1ccccc1 1857597415 UNERZHAOJDVDOW-IMUFOPCRSA-N 473.642 5.557 10 1 JKCF NCCCCc1ccc(NC(=O)Nc2ccc(Nc3c4ccccc4nc4ccccc34)cc2)cc1 26936938 XSLOTTNMMWZFJM-UHFFFAOYSA-N 475.596 7.057 10 1 JKCF Cc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)n1-c1ccc2c(c1)OCCO2 587574107 ASAZWZDBSNBTIT-LBNVMWSVSA-N 469.493 5.274 10 1 JKCF CC(C)(C)OC(=O)N1CCN(c2ccc([C@H]3NC4(CC4)Cc4ccc(Br)cc43)cc2)CC1 961611792 DEPFQOXSQKXFAC-HSZRJFAPSA-N 498.465 5.274 10 1 JKCF O=C(O)[C@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@](c2ccccc2)(c2cc(Cl)ccc2O)N1 962704019 MZWGJXNICMRHHW-DENIHFKCSA-N 465.830 5.094 10 1 JKCF COc1ccc(C2=NN(c3nc(-c4cccc(OC)c4)cs3)[C@H](c3ccccc3O)C2)cc1 1857559842 YXIDXDBEDUDUOU-DEOSSOPVSA-N 457.555 5.889 10 1 JKCF O=C(c1ccc(Oc2ccccc2)cc1)c1cc(C(=O)c2cccc3ccccc23)c(O)c(O)c1O 29151224 PZNPHSABNYIWKY-UHFFFAOYSA-N 476.484 6.211 10 1 JKCF COc1cc(OC)c([C@H]2CC(c3c(O)ccc4ccccc34)=NN2c2ccc(Cl)cc2)cc1OC 96938881 BKSDKXGLUSBSBW-HSZRJFAPSA-N 488.971 6.580 10 1 JKCF Nc1ccc(Oc2ccc3nc(CSc4nnc(C5CC5)n4Cc4ccccc4)[nH]c3c2)cc1 586967151 XQFYSPHPYFBAGJ-UHFFFAOYSA-N 468.586 5.747 10 1 JKCF Cc1cc(-c2csc([C@H](C)Cn3nc(C(F)(F)F)cc3C3CC3)n2)c(C)n1-c1ccccc1F 587922794 WIJXKABNFGGYCG-CQSZACIVSA-N 488.554 7.253 10 1 JKCF Oc1ccc(/C=C/c2cc(O)cc3c2[C@H](c2cc(O)cc(O)c2)[C@@H](c2ccc(O)c(O)c2)O3)cc1 5618656 VJVQHVVOEFJLIO-BQYFGGCBSA-N 470.477 5.356 10 1 JKCF biogenic,in-vitro Cc1ccc(OCC(=O)/N=N/c2c(O)[nH]c3c(Br)cc(Br)cc23)cc1 100703014 IXWYLWFASNMIHL-QURGRASLSA-N 467.117 5.396 10 1 JKCF Cc1ccc(C(=O)O)cc1-n1c(C)cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C 587580805 ZLFNALANYOQFJQ-IGKIAQTJSA-N 469.493 5.509 10 1 JKCF CCN(CC)c1ccc([C@@]2(C(F)(F)F)N[C@H](C)Cc3cc(Br)c(F)cc32)c(O)c1 587704313 IMEWJAPKTPPEOT-MPBGBICISA-N 475.324 5.480 10 1 JKCF Cc1ccc([C@@]2(CC(=O)c3ccco3)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(O)c1 587827833 LQGICODDAGSELR-LFVRLGFBSA-N 458.327 5.246 10 1 JKCF Cc1ccc([C@@]2(c3ccccc3)NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)c(O)c1 962951745 IRCLERBOUCYCOV-SANMLTNESA-N 453.504 5.663 10 1 JKCF Oc1ccc(/C=C/c2cc(O)cc3c2[C@@H](c2cc(O)cc(O)c2)[C@H](c2ccc(O)c(O)c2)O3)cc1 5618655 VJVQHVVOEFJLIO-YVYUXZJTSA-N 470.477 5.356 10 1 JKCF CCCCCC(=O)N(c1ccc(Nc2c3ccccc3nc3ccccc23)cc1)S(C)(=O)=O 26837280 YBTBEGDYKPMCQZ-UHFFFAOYSA-N 461.587 6.005 10 1 JKCF Cc1ccc([C@@]2(CC(=O)c3ccco3)N[C@H](C)Cc3cc(Br)c(F)cc32)c(O)c1 587827835 LQGICODDAGSELR-QKFKETGDSA-N 458.327 5.246 10 1 JKCF CCc1cc(N(C)CCN(C)C)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12 13671948 KNUAZEUBQILIGP-MDWZMJQESA-N 486.538 5.346 10 1 JKCF CC(C)CCC[C@@H](C)CCC[C@H](C)CCC[C@@H](C)C[C@H](O)[C@]12O[C@@]1(C)C(=O)c1ccccc1C2=O 40843928 DWBWYJKWTPYBQJ-SHOKVLATSA-N 484.721 7.420 10 1 JKCF O=C(c1ccc(-c2ccc3c(c2)CNC3)s1)N1N=C(c2cccnc2)C[C@H]1c1ccccc1O 71334715 HCEHNSZBIJRVFS-QHCPKHFHSA-N 466.566 5.110 10 1 JKCF CCOC(=O)c1cc(Br)c2[nH]c([C@@H]3Nc4c(C)cc([N+](=O)[O-])cc4[C@@H]4C=CC[C@H]43)nc2c1 587271505 DNAMWGQEBVZKOT-STXHMFSFSA-N 497.349 5.545 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3c(Br)cnc(Cl)c3[nH]1)[C@H]1CC=C[C@@H]21 587271784 IKTUFQMPPILXCN-ZETOZRRWSA-N 460.719 5.417 10 1 JKCF COC(=O)c1ccccc1-n1c(C)cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C 587574549 BMUFATZYFBMUJL-RPLLCQBOSA-N 469.493 5.289 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cc(Br)cc(Cl)c2O)N1 587678061 JHUIXRCNTIDFGF-RBHXEPJQSA-N 463.572 5.507 10 1 JKCF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cc(C)n(-c2ccc(F)cc2)c1C 587867832 OKDCLWGJRJUODP-UHFFFAOYSA-N 458.415 5.208 10 1 JKCF CCOC(=O)CC[C@@]1(c2ccc(N(CC)CC)cc2)NCCc2cccc(-c3ccccc3)c21 962668453 PTNAKJNTMYAQTI-PMERELPUSA-N 456.630 5.932 10 1 JKCF CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)C[C@H](O)[C@]12O[C@@]1(C)C(=O)c1ccccc1C2=O 40843924 DWBWYJKWTPYBQJ-YUCONZNKSA-N 484.721 7.420 10 1 JKCF COc1cc2c3c(c1)O[C@]1(c4ccccc4C(=O)c4c(NC(C)C)ccc(NC(C)C)c41)[C@@H](C2)C3=O 587430619 WCJYPXKUGOZLOE-URAOTHONSA-N 482.580 5.571 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(N3CCN(Cc4ccccc4)CC3)cc2)N1 587768699 VWDMSAPLLWHUQC-PPHZAIPVSA-N 494.452 5.534 10 1 JKCF COc1ccc(N2CCN(C(=O)c3cc4c([nH]c5ccccc54)c(-c4ccccc4)n3)CC2)cc1 1857761837 YARKJMWGOPVXKS-UHFFFAOYSA-N 462.553 5.354 10 1 JKCF COC(=O)c1ccc2nc(C[C@@H]3C[C@H](C(C)C)[C@@H](CNCc4ccc(OC)cc4O)C=C3C)[nH]c2c1 2356286826 RRJUARBAJDTDEV-WMTXJRDZSA-N 491.632 5.251 10 1 JKCF CC1(CCCCN2CCSCC2)COC(c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)OC1 13755456 GGDNCEAXFWZIAW-UHFFFAOYSA-N 477.674 6.015 10 1 JKCF CC(C)(C)OC(=O)NCCCCCCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2 28642478 TUVVWUBRVFNQSD-UHFFFAOYSA-N 474.601 6.078 10 1 JKCF CCNC(=O)c1ccc(C(=C2C[C@@H]3CC[C@@H](C2)N3Cc2ccoc2)c2ccc(N(C)C)cc2)cc1 101022390 JDLPDYPXKZNQPV-NSOVKSMOSA-N 469.629 5.724 10 1 JKCF Cc1cc2c(n1-c1cccc(C(F)(F)F)c1)CCC[C@]21CC(=O)c2ccc3c(c2O1)CCCC3 587503920 DEWYJXWGOQLLNP-MHZLTWQESA-N 465.515 6.880 10 1 JKCF Cc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n1-c1ccc(O[C@@H](C)C(=O)O)cc1 587510505 AQBGEXFWYINWCE-QYBDOPJKSA-N 459.542 5.531 10 1 JKCF Cc1c([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc2n1CC(=O)N1CCCC[C@@H]1C 587517433 NAYBUHVFAIIYMY-UZTOHYMASA-N 470.613 5.936 10 1 JKCF Cc1ccc([C@H]2NC(c3ccc4c(c3)OCO4)=C[C@@H](c3cc(Br)ccc3O)N2)cc1 2933906 LTFYIDNLJLRFPM-RDPSFJRHSA-N 465.347 5.166 10 1 JKCF COc1ccc(-c2ccc([C@H]3CC(=O)C[C@@H](c4ccccc4)C34C(=O)c3ccccc3C4=O)cc2)cc1 45320808 JBBLPPNUMGVMFR-XZWHSSHBSA-N 486.567 6.658 10 1 JKCF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2ccc(Oc3ccc(N)cc3)cc2[nH]1 586937471 PWFOGYHVSNUHIB-QFIPXVFZSA-N 496.658 5.327 10 1 JKCF O=C1c2ccccc2C(=O)c2c1ccc1nc(COc3ccc4ccccc4c3Br)[nH]c21 587002085 SPZSHUGDNAOUOU-UHFFFAOYSA-N 483.321 5.833 10 1 JKCF Cc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)n1-c1ccc2ccccc2c1 587576210 ICVIFZVMIVJNMD-POURPWNDSA-N 461.517 6.656 10 1 JKCF COC(=O)c1ccc(-n2c(-c3ccc(OC)cc3)cc3c2CC(C)(C)CC3=O)c(O[C@H]2CCOC2)c1 587925658 SIGIZGYBAUUQIS-NRFANRHFSA-N 489.568 5.262 10 1 JKCF Cc1ccc(O)c([C@]2(c3ccccc3Cl)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c1 962695655 JIYTWDGIVAZLSH-NFBKMPQASA-N 479.857 5.403 10 1 JKCF COc1cccc(NC(=S)N2N=C(c3cc(OC)ccc3O)C[C@@H]2c2cccc3ccccc23)c1 1772635595 HZPFZQDHDBAOER-AREMUKBSSA-N 483.593 6.111 10 1 JKCF COc1ccc(NC(=S)N2N=C(c3c(O)ccc4ccccc34)C[C@@H]2c2ccccc2OC)cc1 1857565230 FRCCTXZISRWSFQ-XMMPIXPASA-N 483.593 6.111 10 1 JKCF Cn1c2ccccc2c2cc(/C=C3\SC(=S)N(c4cc(C(=O)O)cc(C(=O)O)c4)C3=O)ccc21 1857595421 GITKEVHGOTUIOA-NKVSQWTQSA-N 488.546 5.134 10 1 JKCF CN1CCN(c2ccc(/C=C3/SC(Nc4ccc(Oc5ccccc5)cc4)=NC3=O)cc2)CC1 299861206 HUTQZFSHVZSJSM-NCELDCMTSA-N 470.598 5.313 10 1 JKCF CCCCOc1cc2nc([C@@H]3Nc4c(C)cc([N+](=O)[O-])cc4[C@H]4C=CC[C@H]43)[nH]c2cc1Br 587272010 NCRFLIKXUMXEEM-NXHTTZLHSA-N 497.393 6.547 10 1 JKCF Cc1c([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccc2n1Cc1ccc(Cl)cc1 587695764 JLSVWAKEQGAJJO-QWXGXRTQSA-N 497.839 7.177 10 1 JKCF CCC(C)(C)c1cc(C(C)=O)c(O)c([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587822057 LGRLVRSAYADACP-YEBMWUKDSA-N 462.403 5.982 10 1 JKCF COc1ccc([C@@]2(C3C(=O)c4ccccc4C3=O)NCCc3cc(-c4ccccc4)ccc32)cc1 962665032 JISIMIZWVHLCKS-WJOKGBTCSA-N 459.545 5.447 10 1 JKCF Oc1ccc(Br)cc1[C@]1(c2ccccc2)c2ccsc2CCN1Cc1cccnc1 962997127 QOGAIXYAZSNZPA-VWLOTQADSA-N 477.427 5.961 10 1 JKCF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@H]2c1cc(C)n(-c2ccc(F)cc2)c1C 963853979 KYYQCFKUZZRACT-YIXXDRMTSA-N 492.591 6.268 10 1 JKCF O=C1Cc2cccc(c2)Oc2c(O)cccc2CCc2ccc(cc2)Oc2cc1cc(O)c2O 14587000 CUIZSIJMLPQKRE-UHFFFAOYSA-N 454.478 5.912 10 1 JKCF biogenic,in-vitro COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)cc(OC)n3)CC2(C)C)cc1 53298013 YRDXHFNSUHXCNJ-UHFFFAOYSA-N 489.664 5.949 10 1 JKCF O=C(O)CN1C(=O)/C(=C/c2ccc3cc(OCc4ccccc4Cl)ccc3c2)SC1=S 98085520 UMZZQQUJQYNSRZ-JMIUGGIZSA-N 469.971 5.358 10 1 JKCF C[C@H](CCC(=O)NC1CC1)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](N=[N+]=[N-])C[C@H]1C[C@H]3O 118921325 AMVFXGIXXJHUJA-TYXYNRJVSA-N 456.675 5.990 10 1 JKCF COc1ccc([C@H]2CC(c3ccccc3)=NN2/C=C2\SC(=S)N(Cc3ccco3)C2=O)cc1 299828433 IHWBRIMRQHOOAC-LEYFIJQKSA-N 475.595 5.341 10 1 JKCF CC(C)=CCOc1ccc2c(C)c(Cc3nc4ccc(Oc5ccc(N)cc5)cc4[nH]3)c(=O)oc2c1C 586916872 ACWDAQJTMRUMGC-UHFFFAOYSA-N 495.579 6.596 10 1 JKCF Cc1ccc(Cn2c(C)c([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c3ccccc32)cc1 587755057 OCEOHACEOJXKSE-CRYYWNKWSA-N 477.421 6.832 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc(C[C@@H](C)n4ccc(C(F)(F)F)n4)n3)c2C)c1 587924190 KTZVIXIVTCBYBO-CQSZACIVSA-N 476.593 6.959 10 1 JKCF COc1cc2c(cc1OC)[C@]1(c3cc(Cl)cc(Cl)c3Oc3cc(O)cc(O)c31)N(C)[C@H](C)C2 962622265 JVUKCMHTUHGWBY-XELLLNAOSA-N 488.367 5.696 10 1 JKCF Cc1cccc(-n2c(C)cc([C@H]3N[C@H](C(=O)O)Cc4ccc(Cl)c(C(F)(F)F)c43)c2C)c1 963178242 KOVUDAAWLKIIJB-SIKLNZKXSA-N 462.899 5.763 10 1 JKCF COc1ccccc1N1CCC2(CCN(CCCSc3ncc(-c4ccccc4)n3C)CC2)CC1 1857576385 PQBWSEUMJSRWDF-UHFFFAOYSA-N 490.717 5.961 10 1 JKCF CSc1sc(C(=N)N)cc1-c1csc(Nc2ccc(/N=N/c3ccccc3)cc2)n1 27999740 VPPXWZPISZIDSK-CYYJNZCTSA-N 450.618 7.037 10 1 JKCF CCN(CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2cccc(F)c2)c1O 28007993 SMSGWVBFJQCVJA-UHFFFAOYSA-N 465.956 6.224 10 1 JKCF O=C1/C(=C/c2ccccc2)SC(=S)N1CCCCNc1ccnc2cc(Cl)ccc12 95588726 OGWHMRHLTHSCHV-STZFKDTASA-N 454.020 5.982 10 1 JKCF CC(C)c1ccc2[nH]c(O)c(/N=N/C(=O)c3cccc(S(=O)(=O)Nc4ccccc4Cl)c3)c2c1 101851175 KJFBTPJESAVETR-BYYHNAKLSA-N 496.976 6.375 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]1)[C@H]1CC=C[C@H]21 587271898 KTNFCXNPHCZZLR-PZROIBLQSA-N 465.382 5.655 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(C(C)(C)C)cc(Br)c2O)N1 587679038 PPSQRLWITJKXHP-XTZNXHDOSA-N 471.208 5.977 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C(c3ccccc3)Oc3c2ccc(O)c3O)N1 587839971 VZLQZKVTZRFUAR-RKNYENMMSA-N 468.322 5.211 10 1 JKCF COc1ccc(CCN(C)Cc2ccc3n2-c2ccccc2S[C@@H]3c2ccccc2)cc1OC 13651954 GOCVWDSOLCMADR-GDLZYMKVSA-N 470.638 6.364 10 1 JKCF Cc1c(COc2ccc(Cl)cc2)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1 13762080 CMIBLDCMENOSKH-UHFFFAOYSA-N 469.965 6.228 10 1 JKCF CS(=O)(=O)Nc1ccc(Nc2c3ccc(Cl)cc3nc3cc(C(F)(F)F)ccc23)cc1 26847306 LVMRSHVLRFXXDD-UHFFFAOYSA-N 465.884 6.175 10 1 JKCF O=c1oc2ccccc2cc1-c1csc(/N=N/Cc2ccccc2OCc2ccccc2)n1 169693515 OSAJLUYJUXYIGS-ORIPQNMZSA-N 453.523 6.779 10 1 JKCF CCCCN(CCCC)c1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(O)c1 587742877 UNYPKMIPZHDAIQ-GYCJOSAFSA-N 463.435 6.324 10 1 JKCF COc1cc(O)c([C@@]2(CCc3ccccc3)N[C@H](C)Cc3cc(Br)c(F)cc32)c(O)c1 587805701 FWSONIOWRYCCRI-BZQUYTCOSA-N 486.381 5.419 10 1 JKCF COC(=O)[C@]1(C)C[C@@H]2[C@](C)(CC[C@]3(C)[C@@H]4CC(=O)c5c(cc(O)c(O)c5C)[C@]4(C)CC[C@]23C)CC1=O 2356645207 IWTGNLXWDMHZOI-PYAPHBPCSA-N 496.644 5.631 10 1 JKCF O[C@@H](COc1ccc2c(c1)CCCN2Cc1ccccc1)CN1CCC(Cc2ccccc2)CC1 45484854 VPMWQOKKWCSVRV-GDLZYMKVSA-N 470.657 5.334 10 1 JKCF Cc1ccc(Cn2c(SCC(=O)/N=N/c3c(O)[nH]c4ccccc34)nc3ccccc32)cc1 103971243 PAIWIZTYLPFBRR-ZQHSETAFSA-N 455.543 5.983 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cccc(I)c3[nH]1)[C@@H]1CC=C[C@@H]21 587275282 BACAZMXUFLTOHZ-VFVRVIDISA-N 472.286 5.211 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3ccc(-c4nc5ccccc5s4)cc3[nH]1)[C@@H]1CC=C[C@@H]21 587276547 LSJQKZYQNOWXKK-GAKIBJFNSA-N 479.565 6.883 10 1 JKCF COc1ccc([C@@]2(C3C(=O)c4ccccc4C3=O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587809671 RFFCAWKDBWXLQV-IYJVBRSBSA-N 494.360 5.070 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C(c3ccc(O)cc3)Oc3cccc(O)c32)N1 587839807 UWDGRWLJPMVFKQ-RZFZLAGVSA-N 468.322 5.211 10 1 JKCF Cc1ccc(-c2cc(Br)ccc2OCc2ccc(F)c(F)c2)n1-c1cccc(C(=O)O)c1 40565641 TVWGGPOEWNSCFI-UHFFFAOYSA-N 498.323 6.771 10 1 JKCF CCCn1cnc2cc(-c3nc4ccc(Oc5ccc(N)cc5)cc4[nH]3)cc(Br)c21 587004058 PCPVMGDGWZYPGC-UHFFFAOYSA-N 462.351 6.127 10 1 JKCF Nc1ccc(Oc2ccc3nc(/C=C/c4cccc(I)c4)[nH]c3c2)cc1 587183736 HZDNRIBYTXHCAM-NYYWCZLTSA-N 453.283 5.712 10 1 JKCF NCCCc1ccc(NC(=O)Nc2ccc(Nc3c4ccccc4nc4ccccc34)cc2)cc1 26840842 PNSMAJFWLGQLKM-UHFFFAOYSA-N 461.569 6.667 10 1 JKCF Nc1ccc(S(=O)(=O)Nc2ccc(Nc3c4ccccc4nc4cc(Cl)ccc34)cc2)cc1 26938662 MDEOIKOZFKQIOM-UHFFFAOYSA-N 474.973 6.168 10 1 JKCF CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)C[C@H](O)[C@]12O[C@]1(C)C(=O)c1ccccc1C2=O 253632944 DWBWYJKWTPYBQJ-PJORCHKVSA-N 484.721 7.420 10 1 JKCF CCOc1cc(/C=C\c2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)ccc1OC(F)F 587131366 ZCSTXUVPYIHUPK-WQLSENKSSA-N 460.436 5.509 10 1 JKCF O=C1c2ccccc2C(=O)c2c1ccc1nc([C@H](Oc3ccc(F)cc3Cl)c3ccccc3)[nH]c21 587159641 RPXLFMGUXPRNKQ-HHHXNRCGSA-N 482.898 6.299 10 1 JKCF O=C1c2ccc(O)cc2O[C@]2(C=C(c3cc(O)c(O)c(O)c3)Oc3ccccc32)[C@@H]1c1ccc(F)cc1 587356657 KWOBTTCFVUPFPU-UHSQPCAPSA-N 498.462 5.336 10 1 JKCF C[C@]12CC[C@@H]3c4ccc(O)c(O)c4CC[C@H]3[C@@H]1CC[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587610658 RAKBDBSQTJNPIQ-JEYFVBOASA-N 498.575 6.060 10 1 JKCF Cc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1ccc(N(C)C)cc1 587750082 GJHGVDIYEAAFQL-SHACYNPGSA-N 456.403 5.685 10 1 JKCF Cc1nn(-c2cccc(C(C)(C)C)c2)c(O)c1/N=N/c1c(O)cc(S(=O)(=O)O)c2ccccc12 13864609 UIGXBKCMIZVKTH-OCEACIFDSA-N 480.546 5.705 10 1 JKCF COP(=O)(Nc1ccc(Nc2c3ccccc3nc3cc(S(C)(=O)=O)ccc23)cc1)OC 26001570 ORJDMZVYPQGGDC-UHFFFAOYSA-N 471.475 5.348 10 1 JKCF CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Nc3c4ccccc4nc4ccccc34)cc2)cc1 26852214 CLHVZPHFBNWAIA-UHFFFAOYSA-N 482.565 5.891 10 1 JKCF CN(C)c1ccc(CN2CC[C@@H](CNC(=O)c3cc(-c4cccc(C(F)(F)F)c4)cs3)C2)cc1 45195864 ZOYYXJSUHFPNSH-IBGZPJMESA-N 487.591 5.752 10 1 JKCF CC(C)Cn1c(O)c(N=NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c2ccccc21 299812596 RRRWWJGVCFXMTB-UHFFFAOYSA-N 468.579 5.102 10 1 JKCF Cc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1ccc(F)c(F)c1F 587719852 MAWHPSNZNWKARP-ZQJOYCHOSA-N 467.304 6.037 10 1 JKCF Cc1cc([C@@H]2NCCc3ccc(C(=O)N(C)C)cc32)c(C)n1-c1ccc(Cl)c(C(F)(F)F)c1 962930655 MARWKGYBYLDFAY-QHCPKHFHSA-N 475.942 5.703 10 1 JKCF COc1ccc2c(c1)[C@]1(N[C@@H]3CC[C@H]23)c2ccccc2C(=O)c2c(Nc3ccc(C)cc3)ccc(O)c21 962997153 QXKJLEAYIBSVIN-CWCNGCKHSA-N 488.587 6.138 10 1 JKCF COc1cc(O)c2c(=O)c3c(CC=C(C)C)cc(O)c(O)c3oc2c1CC=C(C)CCC=C(C)C 2356684251 OXPFVHBUHXXECD-UHFFFAOYSA-N 478.585 6.816 10 1 JKCF O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C\c2ccc(OCc3ccccc3)cc2)SC1=S 84732759 RZXBEMRHNIFIDF-MWLMUJSGSA-N 475.591 5.163 10 1 JKCF COc1ccc(CN2CCC(Nc3c4ccc(Cl)cc4nc4ccc(OC)cc34)CC2)cc1 95572415 OTJFSVYHGVSDOU-UHFFFAOYSA-N 461.993 6.135 10 1 JKCF Oc1ccc2ccccc2c1[C@@H](Nc1nc2ccc(Cl)cc2s1)c1ccc(Br)cc1 169351603 QJIYVRGTJZFUDL-QHCPKHFHSA-N 495.829 7.773 10 1 JKCF Oc1ccc([C@@H]2Oc3cc(O)ccc3[C@@H]3[C@@H](c4ccc(O)c(O)c4)c4c(O)cc(O)cc4[C@@H]23)cc1 238753045 CDBIQJLMFVWZLB-VWEWBFCZSA-N 470.477 5.067 10 1 JKCF CCCc1c(O)ccc2c1O[C@@H](c1cc(C)n(-c3ccc(Br)cc3F)c1C)CC2=O 587469000 ZPFCMYOPGJXZRW-HSZRJFAPSA-N 472.354 6.360 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(Cl)cc(I)c2O)N1 587737972 ITSGEMSVIUDBGA-NZFNHWASSA-N 496.545 5.175 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc([C@@H](C)CN(C)C(=O)c4ccccc4)n3)c2C)c1 587924392 WGYKSVZVTWQQJO-SFHVURJKSA-N 475.683 6.815 10 1 JKCF Cc1ccc(Cn2c3ccccc3c3cc(/C=C4\SC(=S)N(CC(=O)O)C4=O)ccc32)cc1 1857762621 ANCHGGGVASOTBO-QRVIBDJDSA-N 472.591 5.437 10 1 JKCF Oc1cc(O)cc([C@@H]2c3c(C=Cc4ccc(O)c(O)c4)cc(O)cc3O[C@@H]2c2ccc(O)c(O)c2)c1 2356558817 MTYSFTYBAMMIGE-VSGBNLITSA-N 486.476 5.062 10 1 JKCF CC(C)=CCc1c2c(c(O)c3c(=O)c4c(CC=C(C)CO)c(O)c(O)cc4oc13)C=CC(C)(C)O2 2356676625 WFSOBGJMPBOKDO-UHFFFAOYSA-N 478.541 5.237 10 1 JKCF C[C@@H]1CCCN(c2cc(Cc3ccc(C(=O)O)cc3)c3c4c(onc24)-c2ccccc2C3=O)C1 95562136 UQOANBCHMACUSW-MRXNPFEDSA-N 452.510 5.565 10 1 JKCF Nc1ccc(Oc2ccc3nc(-c4csc(Nc5cccc6ncccc56)n4)[nH]c3c2)cc1 587017651 NFHLUPLIBXKQPE-UHFFFAOYSA-N 450.527 6.353 10 1 JKCF Cc1ccc(COc2ccc([C@@]3(C)N[C@H](C)Cc4cc(Br)c(F)cc43)c(O)c2)cc1 587800021 DPJJMOMQZREYLR-PUAOIOHZSA-N 470.382 5.979 10 1 JKCF O=c1cc(-c2ccccc2Cl)oc2c(NS(=O)(=O)c3ccccc3C(F)(F)F)ccc(O)c12 13879124 NWVZDHBLPHJVMB-UHFFFAOYSA-N 495.862 5.639 10 3 JKCF CCOc1cccc([C@H]2C=C(c3ccc4c(c3)OCO4)N[C@H](c3cccc(Br)c3)N2)c1O 2936549 XJOFHPOQVDDVOG-NLFFAJNJSA-N 495.373 5.256 10 1 JKCF Cc1cccc2c(Nc3ccc(NS(=O)(=O)c4ccc(N)cc4)cc3)c3ccc(Cl)cc3nc12 26842241 BWBLQLLMSSATES-UHFFFAOYSA-N 489.000 6.476 10 1 JKCF COc1cc2c(/C=C3/C(=O)Nc4ccc(O)cc43)c(Cl)n(Cc3ccc(Cl)cc3)c2cc1C 28655928 CQEXJLAJJKJLRE-SRZZPIQSSA-N 479.363 6.512 10 1 JKCF COc1cc(C[C@H]2c3cc(O)c(O)cc3CCN2Cc2ccc(Cl)cc2)cc(OC)c1OC 29314886 BPHOOXIZXXCSFL-NRFANRHFSA-N 469.965 5.119 10 1 JKCF CC[C@@H](C(C)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](N=[N+]=[N-])CC[C@]4(C)[C@H]3CC[C@@]21C 118921303 BASJSWZPSYWNEO-VPWRPVHMSA-N 487.729 6.543 10 1 JKCF Cc1ccc(O)c([C@@]2(c3ccccc3Cl)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587693586 DXIKHCCEJHNYKP-FATZIPQQSA-N 460.774 6.082 10 1 JKCF C[C@@]1(c2cc(OCc3ccccc3)ccc2O)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962641955 NFGIWTPIJKBJHP-UCGGBYDDSA-N 476.620 5.982 10 1 JKCF O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)SC(=S)N1CCNc1ccnc2cc(Cl)ccc12 95590361 QJCVMKIIEISIIA-ODLFYWEKSA-N 470.963 5.110 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]1)[C@H]1CC=C[C@@H]21 587271899 KTNFCXNPHCZZLR-SOZUMNATSA-N 465.382 5.655 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cc(Br)cc(Cl)c3[nH]1)[C@H]1CC=C[C@H]21 587272536 URNCIWWBWPJGKV-LXIYXOSZSA-N 459.731 6.022 10 1 JKCF C[C@H]1N=C(c2ccccc2Cl)c2c(/N=N\c3c(O)ccc4ccccc34)cccc2NC1=O 29125565 YCEWTYYXCGJDPL-HHTGOCALSA-N 454.917 6.792 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)(c2cc(Br)ccc2O)N1 587683857 XONFTWFCFFNQIY-XMHCIUCPSA-N 491.198 5.882 10 1 JKCF CC(C)=CCCC(C)=CCc1c(O)cc(C)c2c(=O)c3c(CC=C(C)C)cc(O)c(O)c3oc12 2356442888 SZPJEOZPYBPUKU-UHFFFAOYSA-N 462.586 7.115 10 1 JKCF [N-]=[N+]=N[C@@H](CN1CCN(C/C=C/c2ccccc2)CC1)Cn1c2ccccc2c2ccccc21 40860352 VIJUMGNDOXTWNV-DDVUFSRBSA-N 450.590 5.804 10 1 JKCF CCCCCn1c(-c2ccc(N3CCCC3)cc2)nc2c(NCCc3ccc(F)cc3)ncnc21 82187204 NJGWPGHXXSAIAO-UHFFFAOYSA-N 472.612 6.077 10 1 JKCF Oc1ccc2ccccc2c1[C@H](Nc1nc2ccccc2s1)c1cc(F)ccc1Br 169351611 AXODWLLZVOAJLE-HSZRJFAPSA-N 479.374 7.258 10 1 JKCF Cc1[nH]c(N=Nc2cccc(C(=O)O)c2)c(C)c1-c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586989311 DNWWXRXWTRBXEL-UHFFFAOYSA-N 488.503 6.877 10 1 JKCF COCCN1C(=O)CC[C@H](c2nc3ccc(Oc4ccc(N)cc4)cc3[nH]2)[C@H]1c1ccccc1Cl 587062120 CBXMUQMOJPSPST-HFZDXXHNSA-N 490.991 5.685 10 1 JKCF Nc1ccc(Oc2ccc3nc(-c4ccccc4NCCNc4ccccc4C(=O)O)[nH]c3c2)cc1 587230769 ISMUTOWQAOAQNF-UHFFFAOYSA-N 479.540 5.827 10 1 JKCF Cc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)n1-c1ccc2c(c1)CCC2 587578758 RRBWRKHJXRVQSH-LITSAYRRSA-N 451.522 5.991 10 1 JKCF Cc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1cccc2ccccc12 587750338 HSEQRTMBUDLGNA-WZQKQDCOSA-N 463.394 6.773 10 1 JKCF O=C(O)[C@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@@](c2ccccc2)(c2cc(Cl)ccc2O)N1 962704025 MZWGJXNICMRHHW-KNQAVFIVSA-N 465.830 5.094 10 1 JKCF CC(C)(C)c1cc([C@]2(c3ccccc3)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c(O)cc1O 963001719 ZVYGFHXEKWKYMW-SIBVEZHUSA-N 487.930 5.218 10 1 JKCF CN1c2ccccc2C(c2c3nc4ccccc4c-3n(C)c3ccccc23)=C2N=C3CC=CC[C@@H]3[C@H]21 2356332619 HIBJIVLEHDIYPE-MQFAKOPTSA-N 466.588 6.830 10 1 JKCF CCN(CCCC(=O)OC)c1ccc(C2=C3C(C)=CC(C)=[N+]3[B-](F)(F)n3c(C)cc(C)c32)cc1 195432663 PDLYCBUFZZOHND-UHFFFAOYSA-N 467.369 5.313 10 1 JKCF CCCc1c(O)ccc2c1O[C@](CN1CCCC1)(c1cc(C)n(-c3ccc(F)cc3)c1C)CC2=O 587471181 JHOHMEMJHOGPHS-GDLZYMKVSA-N 476.592 5.848 10 1 JKCF Cc1c([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc2n1Cc1ccccc1 587756903 SUURKYFJTNJOQJ-DXPJPUQTSA-N 463.394 6.523 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C(c3ccccc3)Oc3cccc(O)c32)N1 587838555 NWHRVTWNXMNRGT-SHACYNPGSA-N 452.323 5.505 10 1 JKCF Cc1nc(C)c(-c2nn(-c3ccc(F)cc3)cc2[C@@H]2CC(c3cc(Cl)c(C)cc3O)=NN2)s1 1857618583 CXKACSAQLJEJAG-NRFANRHFSA-N 481.984 5.858 10 1 JKCF CC(C)=CCCC(C)=CCc1c([C@H]2CC(=O)c3c(cc(O)c(CC=C(C)C)c3O)O2)ccc(O)c1O 2356688962 SZHDIKOQLFZADP-AREMUKBSSA-N 492.612 6.959 10 1 JKCF O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCc2ccc(Cl)cc2)cc1)C(=O)O 13782244 NDFUQIJCBHKFET-MHZLTWQESA-N 485.967 6.258 10 1 JKCF N=C(N)Nc1ccc(NC(=O)Nc2ccc(Nc3c4ccccc4nc4ccccc34)cc2)cc1 26841015 SNEGRDPOSPUTKW-UHFFFAOYSA-N 461.529 6.081 10 1 JKCF CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)cc(-c2cc(OC)ccc2OC)c1O 28012534 ARRQFRMHIYWYND-UHFFFAOYSA-N 492.019 6.863 10 1 JKCF Fc1cccc(CNc2ncnc3c2nc(-c2ccc(N4CCCC4)cc2)n3C[C@H]2CCCO2)c1 82181536 NKJQWKDDPOETBV-HSZRJFAPSA-N 472.568 5.024 10 1 JKCF Cc1c([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc2n1CC(=O)N1CCCC[C@H]1C 587517434 NAYBUHVFAIIYMY-WINIVTDRSA-N 470.613 5.936 10 1 JKCF CC(C)=CC[C@@H]1C(=O)c2ccccc2C(=O)[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587823783 ROKNTWAMKJEUBH-IKGLDXFJSA-N 456.355 5.369 10 1 JKCF Cc1cnc(SC[C@@]2(c3ccc(Cl)cc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)s1 587857250 ZDJVESZZCBXIJV-QKVFXAPYSA-N 497.886 6.577 10 1 JKCF COc1cc2c(cc1OC)[C@@]1(c3cc(Cl)cc(Cl)c3Oc3cc(O)cc(O)c31)N(C)[C@@H](C)C2 962622258 JVUKCMHTUHGWBY-VDBVYFBLSA-N 488.367 5.696 10 1 JKCF CCc1nc2c(C)cc(C)nc2n1Cc1ccc(N(CC)[C@H](C(=O)O)c2cccc(C)c2)cc1 13732553 RCPRMUNQEOBEOY-SANMLTNESA-N 456.590 5.619 10 1 JKCF O=C(COc1ccccc1)N[C@@H](c1ccccc1C(F)(F)F)c1cc(Cl)c2cccnc2c1O 40933599 VBSRQSPMXGMAKT-QFIPXVFZSA-N 486.877 5.897 10 1 JKCF COc1ccc2c(c1)CC[C@@H]1CN(CC[C@H]3CC[C@H](NC(=O)c4ccc5ccccc5c4)CC3)CCN21 101035581 PTRAWPOMIAVCDX-LDVROUIZSA-N 497.683 5.664 10 1 JKCF C[C@@H](/N=N/c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1c(C(=O)O)noc1CCc1ccc2ccccc2c1 169727566 PIORGIYATXPETN-YSHXLHDJSA-N 489.444 5.973 10 1 JKCF COC(=O)[C@@H](C)c1ccc(-c2ccc(NCc3cc(Br)ccc3O)cc2)c(F)c1 1911577453 DLRFXXWXFGCIFB-AWEZNQCLSA-N 458.327 5.849 10 1 JKCF O=C(O)CCc1ccc(NC(=O)Nc2ccc(Nc3c4ccccc4nc4ccccc34)cc2)cc1 26847342 PNBKHMOWWWRPBX-UHFFFAOYSA-N 476.536 6.793 10 1 JKCF Nc1c(S(=O)(=O)O)cc(Nc2cc3ccccc3c3ccccc23)c2c1C(=O)c1ccccc1C2=O 45357340 YXDKXNKHAJLPIC-UHFFFAOYSA-N 494.528 5.341 10 1 JKCF Cc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)n1-c1cccc(C(F)(F)F)c1 587546258 IZHGSWIWUGTAEW-BVAGGSTKSA-N 479.454 6.521 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2C2(CCN(c3ccc(OC(F)(F)F)cc3)CC2)N1 587720904 OSPJRAMAGNPDTD-ZDUSSCGKSA-N 473.308 5.517 10 1 JKCF COc1ccccc1C[C@@]1(c2ccc(O)cc2O)N[C@@H](C)Cc2ccc(F)c(Br)c21 587807065 JSLMQWLHRLCRJS-BSEYFRJRSA-N 472.354 5.029 10 1 JKCF Cc1cc([C@H]2NCCc3ccc(C(=O)N(C)C)cc32)c(C)n1-c1ccc(Cl)c(C(F)(F)F)c1 962930631 MARWKGYBYLDFAY-HSZRJFAPSA-N 475.942 5.703 10 1 JKCF CN(C)c1ccc([C@]2(c3ccccc3)N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc1 963177459 JXHWOQJFOFIAGC-YKSBVNFPSA-N 474.910 5.316 10 1 JKCF CCCSc1ccc2[nH]c(N3C(=O)/C(=C/c4ccc(O)c(OC)c4)N=C3c3ccccc3)cc2c1 6040772 RSKSGANXKWNKJD-UCQKPKSFSA-N 483.593 6.219 10 1 JKCF Oc1ccc(C2=NN(c3nc(-c4ccc(-c5ccccc5)cc4)cs3)[C@@H](c3ccccc3)C2)cc1 299869086 TZVIUJBJRLXEFH-GDLZYMKVSA-N 473.601 7.538 10 1 JKCF O=C(O)c1ccc(COc2ccc(/C=C3\SC(=S)N(c4ccc(Cl)cc4)C3=O)cc2)cc1 473154955 NIROBCWXLRHHDZ-BKUYFWCQSA-N 481.982 6.023 10 1 JKCF CCN(Cc1ccccc1)c1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587741582 ODTWOYLVFIZKBF-SSOJOUAXSA-N 453.399 6.238 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc3c4c(c2)C(C)(C)CCN4CCC3(C)C)N1 587789060 BLTJEQBITMFAFC-IQMFZBJNSA-N 471.458 6.381 10 1 JKCF Cc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(O)c(C23CC4CC(CC(C4)C2)C3)c1 587820722 FAYMSANVXWOLPF-NWHAYFFSSA-N 484.453 6.694 10 1 JKCF CC(C)=CC[C@@H]1C(=O)C(=O)c2ccccc2[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587822362 KAVASHSDLLJXPN-IKGLDXFJSA-N 456.355 5.104 10 1 JKCF COc1ccc(OC[C@H]2c3ccc(N(C)C)cc3CCN2C(=O)c2cccc(Br)c2)cc1 1857743802 UXRCGZMJGFMGKH-VWLOTQADSA-N 495.417 5.342 10 1 JKCF COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)[C@@H]4CC(=O)c5c(cc(O)c(O)c5C=O)[C@]4(C)CC[C@@]3(C)[C@@H]2C1 13916078 CRDQMRNVBQGOTH-TYVZRFDGSA-N 496.644 5.957 10 1 JKCF biogenic CN1CCc2c(c3ccccc3n2CCCCCCCCn2c3c(c4ccccc42)CN(C)CC3)C1 474606058 HCYMADVHXFCXLJ-UHFFFAOYSA-N 482.716 6.613 10 1 JKCF Nc1ccc(Oc2ccc3nc(Cc4csc5nc(-c6ccc(F)cc6)cn45)[nH]c3c2)cc1 587165761 CKAHASLDWJBGEP-UHFFFAOYSA-N 455.518 6.044 10 1 JKCF CCNC(=O)c1ccc(C(=C2C[C@@H]3CC[C@H](C2)N3Cc2ccoc2)c2ccc(N(C)C)cc2)cc1 28456667 JDLPDYPXKZNQPV-HNRBIFIRSA-N 469.629 5.724 10 1 JKCF COc1ccc([C@@H](NC(=O)COc2ccc(C)cc2)c2cc(Cl)c3cccnc3c2O)cc1 40891741 LTYMSJUIMSJPOV-XMMPIXPASA-N 462.933 5.195 10 1 JKCF O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)SC1=S 84742189 TYMBUAMBDGJRHN-GQBVICOWSA-N 493.581 5.302 10 1 JKCF COc1ccc(N2CCN(C(=O)c3cc4c5ccccc5n(C)c4c(-c4ccccc4)n3)CC2)cc1 299857687 OYPMDWHNEISPFH-UHFFFAOYSA-N 476.580 5.365 10 1 JKCF O=C1c2ccccc2C(=O)c2c1ccc1nc(-c3cc(-c4ccccc4Cl)nc4ccccc34)[nH]c21 587060747 TZBDNUDQXWINMW-UHFFFAOYSA-N 485.930 6.874 10 1 JKCF Cc1cc(-c2csc(COc3ccc(C4SCCS4)cc3)n2)c(C)n1-c1ccccc1F 587921803 ADJBLTLLZCVZKB-UHFFFAOYSA-N 482.671 7.414 10 1 JKCF Oc1ccc(-c2ccc(C(F)(F)F)cc2)cc1[C@H]1c2ccsc2CCN1Cc1cccnc1 962991726 FBVWQELFKOKQMN-RUZDIDTESA-N 466.528 6.682 10 1 JKCF COc1c(O)c(O)cc2c1C=C[C@@H]1[C@@H]2O[C@@H]2C[C@H](c3ccc(O)c(CCC(C)C)c3)CC[C@@H]2[C@H]1O 2356730044 BNXFJJIGAIDAHS-RWOXLBMQSA-N 480.601 5.428 10 1 JKCF COc1cc2c(cc1Br)CCN(C/C=C/c1ccc(N(C)C)cc1)C[C@H]2c1ccccc1 1541364 QFAQRVOFZAGAIX-GJTXFRBNSA-N 491.473 6.227 10 1 JKCF COc1cc(O)c([C@@]2(Cc3ccccc3)N[C@H](C)Cc3cc(Br)c(F)cc32)c(OC)c1 587807297 MQFNUXAIPISEHF-BZQUYTCOSA-N 486.381 5.332 10 1 JKCF C[C@H]1C[C@@]2(NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)c2c(O)ccc(Br)c21 962962253 WRZMPVNHRSELIJ-XMHCIUCPSA-N 482.340 5.576 10 1 JKCF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@H]2c1ccc(N2CCCC2)cc1C 963841160 IOOLOBORVYMJFY-ATIYNZHBSA-N 464.606 5.630 10 1 JKCF COc1ccc(N2CCN(C[C@H](OC(=O)c3ccc(-c4ccccc4)cc3)c3ccccc3)CC2)cc1 1857640004 XLKFPAVPZYVPMO-HKBQPEDESA-N 492.619 6.083 10 1 JKCF Cc1c(-c2c(C)c(O)c3ccccc3c2O)oc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C 1857766505 ZJLISKALEAULFU-UHFFFAOYSA-N 466.533 6.788 10 1 JKCF CC(C)(Oc1ccc(CCOc2ccc(/N=N/c3ccccc3)cc2)cc1)C(=O)Nc1ccccc1 1911580445 JZFRXKQMIRCBTA-ULIFNZDWSA-N 479.580 7.520 10 1 JKCF CC(C)=CCc1c(O)c(O)cc2c1OC(=O)c1c(cc(O)c(C/C=C(\C)CCCC(C)(C)O)c1O)O2 15251985 OORBCMGHEZSSMO-CXUHLZMHSA-N 498.572 5.773 10 1 JKCF CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCc1ccccc1/C2=C(\C)c1noc(=O)[nH]1 141464081 WYGJUFNQDNBQMH-XHPQRKPJSA-N 491.595 5.413 10 1 JKCF FC(F)(F)c1cc2nc([C@H]3Nc4ccc(Cl)cc4[C@H]4C=CC[C@H]43)[nH]c2cc1Br 587078509 TUQKTUJXADWHPL-PISHQANHSA-N 468.704 6.824 10 1 JKCF Cc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1cccc(C(F)(F)F)c1 587715718 RZITWQXTWSRUKP-IPQOISQHSA-N 481.331 6.638 10 1 JKCF COc1cc2c([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c(C)n(C)c2cc1Br 587684906 QQEVGZZDTVDNCV-UZJPJQLHSA-N 496.218 5.783 10 1 JKCF COc1cc(O)c2c(c1)O[C@H](c1ccccc1)C[C@@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 587830841 FXENEINYIPRTSZ-WXQUHVEVSA-N 484.365 5.604 10 1 JKCF CC[N+]1=C(C=C2SC=CN2Cc2ccccc2)S/C(=C2/Sc3cc(OC)ccc3N2C)C1=O 1857536405 MRSSBUXIWSOZJI-WJTDDFOZSA-N 494.687 5.672 10 1 JKCF CC(C)Cn1c(O)c(/N=N\C(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c2ccccc21 6171077 RRRWWJGVCFXMTB-QPLCGJKRSA-N 468.579 5.102 10 1 JKCF CCCCOC(=O)Oc1cccc2c1C(=O)c1c(OC(=O)OCCCC)cc(C)cc1C2=O 13454770 SDTJSAWZIVGESX-UHFFFAOYSA-N 454.475 5.401 10 1 JKCF CN1C[C@@H](c2ccc(Cl)cc2)[C@@]2(CCc3c([nH]c4ccccc34)C2=O)C12C(=O)c1ccccc1C2=O 40898853 ZDAPHNFXTSYVRE-MUAVYFROSA-N 494.978 5.484 10 1 JKCF COc1ccc(C[C@]2(c3ccc(O)cc3O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587811203 VWPOHSMPEDIALY-LFPIHBKWSA-N 472.354 5.029 10 1 JKCF CCOc1cc(-n2c(-c3ccc(F)cc3)cc3c2CC(C)(C)CC3=O)c(Cl)cc1C(=O)O 587941443 OVLKGPGXJUELNT-UHFFFAOYSA-N 455.913 6.189 10 1 JKCF COc1ccc(OC)c2c1C[C@@H](C)N[C@]2(Cc1ccc(F)cc1)c1ccc(Br)cc1O 963635624 NEUBJEWLHVDRCH-SGANQWHYSA-N 486.381 5.332 10 1 JKCF O=C1N=C(N2N=C(c3ccccc3)C[C@H]2c2ccc(Cl)cc2)S/C1=C1\C(=O)Nc2ccccc21 215483945 QBNVLRMHGHZZGG-MUBPVYAGSA-N 484.968 5.484 10 1 JKCF O=C(OCc1ccccc1)c1ccc2ccc([C@@H](Nc3ccccc3)c3ccccc3)c(O)c2n1 653798466 XUGUSHBCXICOAC-MHZLTWQESA-N 460.533 6.499 10 1 JKCF COc1ccc(-c2ccnc(Nc3ccc4c(c3)c(/C=C3/C(=O)Nc5ccccc53)cn4C)n2)cc1 653836261 ZYBLUIZETJCDJM-BUVRLJJBSA-N 473.536 5.880 10 1 JKCF COc1ccccc1[C@H]1CC(c2c(O)ccc3ccccc23)=NN1C(=S)Nc1ccccc1 1857597704 DLJUNSQVFVYZDI-HSZRJFAPSA-N 453.567 6.102 10 1 JKCF COc1ccc(CNC(=O)CN2C(=O)/C(=C/c3ccc(-c4ccc(Cl)cc4)o3)SC2=S)cc1 40894995 RWXUTQDZJPQCJH-MTJSOVHGSA-N 499.013 5.126 10 1 JKCF Fc1ccc(N2CCN(CCCOc3ccc4c(c3)CCCN4Cc3ccccc3)CC2)cc1 45483934 YGOKVFBUOMBXKJ-UHFFFAOYSA-N 459.609 5.370 10 1 JKCF Cc1nc(N[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc3cccnc3c2O)c(Cl)cc1Cl 202347953 HZGVFSASJNRQAV-IBGZPJMESA-N 479.194 7.459 10 1 JKCF CC(C)=C/C=C/[C@]1(C)C=Cc2c(c(O)c3cccc4oc5c(c2c43)C(=O)c2ccccc2C5=O)O1 238782622 DEFXJZXPBJWDLU-STXKJAKUSA-N 462.501 6.754 10 1 JKCF Cc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n1-c1ccc(Cl)c(C(F)(F)F)c1 587506755 LGMKIGLIECBQOK-DEOSSOPVSA-N 473.922 7.352 10 1 JKCF COc1cc2c([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c(C)n(C)c2cc1Br 587544938 LMACCJAALDQAAJ-RCZVLFRGSA-N 494.341 5.666 10 1 JKCF CN1c2ccc(OC(=O)NCCCCCCN3CCCCC3)cc2CN2CCc3ccccc3[C@H]21 1857600080 GHSNUWWKAOQNSM-NDEPHWFRSA-N 476.665 5.328 10 1 JKCF COc1cc(C(=O)N[C@H](c2cccs2)c2cc(Cl)c3cccnc3c2O)cc(OC)c1OC 2921342 WMTYWJIGBXDKFR-FQEVSTJZSA-N 484.961 5.201 10 1 JKCF Fc1ccccc1CCNc1ncnc2c1nc(-c1ccc(N3CCCC3)cc1)n2C[C@H]1CCCO1 82180700 MVVONLYPJKCWDX-HSZRJFAPSA-N 486.595 5.066 10 1 JKCF CN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2Cc2cccc(Oc3ccccc3)c2)cc1 84564622 JFHJGQHVZDRVHL-UHFFFAOYSA-N 463.626 7.266 10 1 JKCF CCOC(=O)CCc1ccc(-c2ccc(OC)cc2)n1-c1ccc(C(=O)Nc2ccncc2)cc1C 84603182 ZLNMNLJRLIBZRM-UHFFFAOYSA-N 483.568 5.604 10 1 JKCF O=C1c2ccccc2C(=O)c2c1ccc1nc(CCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c21 587112504 VCSZCWVCHLPUPD-UHFFFAOYSA-N 488.387 6.161 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cc(Br)c(F)c(F)c3[nH]1)[C@@H]1CC=C[C@@H]21 587275901 HHHCVUWSJVNNMW-YRUZYCQGSA-N 461.266 5.647 10 1 JKCF CN(C)c1ccc(C2(c3ccc(N(C)C)cc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587572853 RLMSZKMRFYZKTR-HHHXNRCGSA-N 480.564 5.430 10 1 JKCF COc1ccc(OC)c2c1C[C@H](C)N[C@]2(COc1ccccc1C(C)C)c1ccc(O)cc1O 963632664 GMKYHVXKFXQHDE-XDBZFTIUSA-N 463.574 5.095 10 1 JKCF Nc1nc(Cl)c(/N=N/c2ccc(Cl)cc2)c(NC[C@]2(CO)CC[C@@H](CCc3ccccc3)C2)n1 6018557 FGBCMWFHUAMCNL-IURZUOPPSA-N 499.446 6.605 10 1 JKCF CCn1nc(-c2ccccc2)c2c(Br)cc(Br)c-2c1-c1ccccc1 34968217 CXGCXIRMNAWGSD-UHFFFAOYSA-N 456.181 6.867 10 1 JKCF biogenic CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Br)cc2C(=O)c2ccncc2)cc1 38802788 AWMBKXODVABIDV-UHFFFAOYSA-N 473.392 5.173 10 1 JKCF CC(C)CCC[C@H](C)CCC[C@@H](C)CCC[C@@H](C)C[C@H](F)[C@]12O[C@@]1(C)C(=O)c1ccccc1C2=O 40843795 WTGQWLUSXMCIFY-FUZACASTSA-N 486.712 8.397 10 1 JKCF N[C@@H]1N=C(c2ccc([N+](=O)[O-])cc2)C=C(c2ccc(Nc3c4ccccc4nc4ccccc34)cc2)O1 84689858 HDHUBFQSNVTQBY-GDLZYMKVSA-N 487.519 6.143 10 1 JKCF Cc1ccc([C@@]2(c3ccccc3Cl)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(O)c1 587695524 KEAYKEQNLAUPJQ-LFVRLGFBSA-N 460.774 6.082 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(-c3ccc(C(F)(F)F)cc3)ccc2O)N1 587716290 UHRFLNHXZZGWPP-YTEVENLXSA-N 480.299 6.603 10 1 JKCF Cc1[nH]c(N=Nc2cccc(C(=O)O)c2)c(C)c1[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587788843 AJFRMKYGTSUABX-FNODVLLQSA-N 499.384 6.444 10 1 JKCF CC1=NN(C(=O)CCc2ccccc2)[C@H](c2cc(Br)cc(Br)c2O)C1 653718541 YOMMFAATMQXBPQ-KRWDZBQOSA-N 466.173 5.199 10 1 JKCF C[C@]1(c2ccc(Cl)c(Cl)c2O)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962921026 FRPHEWURTZSVIC-WMZHIEFXSA-N 460.313 5.059 10 1 JKCF CC(C)CC(=O)O[C@H]1[C@H](N2CCCCC2)c2c(ccc(C=CC(=O)N3CCCCC3)c2O)OC1(C)C 1857621566 IVCDQEWYXBNGOX-IAPPQJPRSA-N 498.664 5.074 10 1 JKCF CC1=CC[C@@H]2C(C)(C)C[C@H](O)C[C@]2(C)[C@@H]1CC[C@@H](C)CCOC(=O)C=Cc1ccc(O)c(O)c1 2356516800 KFJOEAITVTUVHW-SAFPUJLCSA-N 470.650 6.230 10 1 JKCF CCS(=O)(=O)Nc1ccc(Nc2c3ccc(N)cc3nc3c(C)c(C)ccc23)c(OC)c1 26843800 GJINGQJEMQDVPW-UHFFFAOYSA-N 450.564 5.101 10 1 JKCF CN(C)c1ccc(/C=C/C(=O)NCCCCCN2CCC(c3c[nH]c4ccccc34)CC2)cc1 29479733 HGEZURWKWAYCLS-NTCAYCPXSA-N 458.650 5.413 10 1 JKCF CCc1ccc2c(c1)[C@]1(CC(=O)c3ccc4c(c3O1)CCCC4)C(=O)[C@H](c1ccc(O)c(O)c1)O2 587536030 QRCMFQVCJWRWGS-LITSAYRRSA-N 470.521 5.103 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(C(C)(C)C)cc(Br)c2O)N1 587680962 VVGUAWUTRGPKFG-MLCYQJTMSA-N 471.208 5.977 10 1 JKCF COc1c(O)cc(O)c2c1OC(c1ccccc1)=C[C@@]21c2cccc(F)c2CCN1[C@@H]1CCSC1 962692331 BAQDGIQCQFGWAM-KWMCUTETSA-N 491.584 5.286 10 1 JKCF Cc1cc(OC2CC2)ccc1N1CC[C@@H](Oc2ccc([C@H](C)NC(=O)c3cncs3)cc2)C1 1772625678 GJBBROOCGRDTSM-FDDCHVKYSA-N 463.603 5.141 10 1 JKCF CC[C@@H](C)c1cc(C)c2c(c1O)[C@H](NC(=O)CN1CCN(c3cc(Cl)cc(Cl)c3)CC1)CC2 26171998 XKPMRMVKUDKXCU-WAIKUNEKSA-N 490.475 5.447 10 1 JKCF COc1ccccc1CC(=O)O[C@H]1CCC(C)(C)c2ccc3c(c21)C(=O)C(=O)c1c(C)coc1-3 84687588 AKPTYXKBNMJDQP-FQEVSTJZSA-N 458.510 5.541 10 1 JKCF COc1ccc([N+](=O)[O-])cc1-n1c(C)cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C 587747476 OBPXWRKRQAPRQM-MYODQAERSA-N 488.357 5.536 10 1 JKCF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@H]1CCCN=[N+]=[N-] 962993084 YYHQQIOVPULNCZ-HXUWFJFHSA-N 456.930 5.147 10 1 JKCF CCCN(CCCNc1c2ccc(OC)cc2nc2ccc(C(F)(F)F)cc12)Cc1ccccc1 40762878 CWZNUZZVQCNGKR-UHFFFAOYSA-N 481.562 7.130 10 1 JKCF COc1ccc2nc3cc(Cl)ccc3c(NCCCSC[C@@H]3CCCN4CCCC[C@H]34)c2c1 71281989 HMKAKDYSOOVYMW-AFMDSPMNSA-N 484.109 6.850 10 1 JKCF COc1ccc(CCN2CCC(Nc3c4ccc(Cl)cc4nc4ccc(OC)cc34)CC2)cc1 169306813 WIYKOPYWHQZVNT-UHFFFAOYSA-N 476.020 6.178 10 1 JKCF COc1c(C)c2c(c(O)c1C/C=C(/C)CCc1nc3ccc(Oc4ccc(N)cc4)cc3[nH]1)C(=O)OC2 586916013 UGUDERIRVKJNFK-XRVIQIRUSA-N 499.567 5.752 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)c2ccc(F)cc2)(c2ccccc2O)N1 587727102 ALBCTHVSYYZKJF-BSEYFRJRSA-N 472.329 5.484 10 1 JKCF CN(C)c1ccc(-c2nc3cc(NC(=O)c4ccc(I)cc4)ccc3o2)cc1 4428203 OFIYMTYAPKCRIA-UHFFFAOYSA-N 483.309 5.418 10 1 JKCF O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc(/N=N/c2ccccc2)cc1 13521255 BRIYUCWUDACJRB-SNQAVKKZSA-N 481.618 5.996 10 1 JKCF C[C@H](c1ccccc1)N1CCN(c2c(Cl)cnc3nc(-c4ccc(N(C)C)cc4)[nH]c23)CC1 49037081 BMJCQIUKICOIHH-GOSISDBHSA-N 461.013 5.228 10 1 JKCF C/C(=C\C[C@]12O[C@]1(CO)C(=O)c1ccccc1C2=O)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C 253633694 LNQVWGHNPYNTIE-AISVBTBHSA-N 482.705 7.341 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(Cl)cc2)(c2ccc(O)c(O)c2)N1 587702996 QFXUEHRMSYQCSA-YTEVENLXSA-N 462.746 5.479 10 1 JKCF CCC(=O)N(c1ccc(Nc2c3ccc([N+](=O)[O-])cc3nc3c(C)cccc23)cc1)S(C)(=O)=O 26836293 RUZNNXGGYQETLE-UHFFFAOYSA-N 478.530 5.051 10 1 JKCF CCOc1c(Cl)cc(N2CCCCC2)cc1NC(=O)c1cc(C)c(OC[C@@H](C)N)c(C)c1 28966993 VPMDCIYDOOSMDV-GOSISDBHSA-N 460.018 5.324 10 1 JKCF Oc1ccccc1[C@H]1O[C@@H](c2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)[C@H]2CCCCN12 66252480 LOYKJZBXZFWXJZ-VOQZNFBZSA-N 482.424 6.603 10 1 JKCF O=S(=O)(Nc1cc(Sc2ncn[nH]2)c(O)c2ccccc12)c1ccc(C2CCCCC2)cc1 84669055 IVTNCCJGYHFTND-UHFFFAOYSA-N 480.615 5.663 10 1 JKCF CO[C@@]12C(=O)c3ccccc3C(=O)[C@@H]1C(C1CC1)=C2c1ccc(OC(=O)OC(C)(C)C)c2ncccc12 96934492 ZKPBUOVJUDCXOO-QABMSTFYSA-N 497.547 5.807 10 1 JKCF CC(C)=CCC/C(C)=C\Cc1c(O)c(O)c2c(c1CC=C(C)C)OC[C@@H](Cc1ccc(O)cc1)C2=O 238742037 SKJPIPUYKGSVAM-YVLHRROSSA-N 490.640 6.981 10 1 JKCF CCCCN(CCCC)c1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(O)c1 587742876 UNYPKMIPZHDAIQ-FYSMJZIKSA-N 463.435 6.324 10 1 JKCF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@]1(C)c1cc(Br)cc(F)c1O 961772317 CMSHLZXDRARTAH-XMMPIXPASA-N 491.401 5.709 10 1 JKCF O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@@](c2ccccc2)(c2cc(Cl)ccc2O)N1 962705319 MZWGJXNICMRHHW-UGKGYDQZSA-N 465.830 5.094 10 1 JKCF CN(C)c1ccc([C@H](CNCCc2ccc(C(F)(F)F)cc2)N2CCN(c3ccccc3)CC2)cc1 28523412 CWEGVQWABQKZJQ-NDEPHWFRSA-N 496.621 5.467 10 1 JKCF Cc1ccc([C@H](NC(=O)CNc2cccc(N(C)C)c2)c2cc(Cl)c3cccnc3c2O)cc1 40405280 USFYCWLZNZFATL-VWLOTQADSA-N 474.992 5.286 10 1 JKCF CN(C)c1ccc([C@H]2SCCC(=O)N2CCCNc2ccnc3cc(Cl)ccc23)cc1 98082412 CUSAMYAVNSIAII-XMMPIXPASA-N 455.027 5.421 10 1 JKCF COc1ccc2c(c1)CC[C@@H]1CN(CC[C@H]3CC[C@H](NC(=O)c4cc5ccccc5cn4)CC3)CCN21 101035268 RWECYRDRMKGRTC-VYCLJVNGSA-N 498.671 5.059 10 1 JKCF Cc1cc(O)c([C@]2(c3ccccc3Cl)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1Cl 587693160 MJHVUURZHIXSOM-ZLOXQWCVSA-N 495.219 6.735 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(Br)cc(OC(F)(F)F)c2O)N1 587723461 XEDYXYCOCQMDFY-ZIDLFYJRSA-N 499.096 5.579 10 1 JKCF COc1cc(O)cc(O)c1[C@]1(/C=C/c2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587805498 GEIACXHRUQWKRB-JTPUKKJKSA-N 484.365 5.499 10 1 JKCF CCN1CCN(c2nc3ccc(NC(=O)/C=C/c4ccc(OC(F)(F)F)cc4)cc3cc2C)CC1 13671944 NFOYAHBROWDAQX-IZZDOVSWSA-N 484.522 5.236 10 1 JKCF CN(C)c1cccc(OCC(=O)N[C@@H](c2ccccc2Cl)c2cc(Cl)c3cccnc3c2O)c1 40913503 MLWHNGAUZRVXSM-DEOSSOPVSA-N 496.394 5.598 10 1 JKCF COC(=O)c1ccccc1-n1c(C)cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C 587574546 BMUFATZYFBMUJL-IGKIAQTJSA-N 469.493 5.289 10 1 JKCF Cc1ccc(O)c([C@@]2(CC(=O)c3cccc(F)c3)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587733866 SQVAITHVHYXWCF-ODCWNRFASA-N 486.356 5.792 10 1 JKCF Cc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1ccc2c(c1)CCC2 587750793 JNJYMDBVIZGNCJ-SXBQZSJRSA-N 453.399 6.108 10 1 JKCF COc1ccc(-c2ccc(-c3nc4ccc5c(c4[nH]3)C(=O)c3ccccc3C5=O)c(O)c2)cc1OC 587926487 HTGRTINTWPBRGN-UHFFFAOYSA-N 476.488 5.395 10 1 JKCF CC(=O)c1ccc2c(c1)[C@@H](c1c(O)cc(C)c(Cl)c1C)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962641489 XQGIWIHDYCCOQO-AVRDEDQJSA-N 473.953 5.201 10 1 JKCF CC(C)=CCCC(C)=CCc1c(O)cc2oc3c(CC=C(C)C)c(O)c(O)cc3c(=O)c2c1O 2356596785 PWWHMSASQNNPJB-UHFFFAOYSA-N 464.558 6.513 10 1 JKCF Cc1cc(C(=O)O)ccc1-n1c(C)cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C 587752851 SZUALWALLRAEPC-NPMABZOXSA-N 471.370 5.626 10 1 JKCF COc1ccc(O)c([C@@]2(CC(=O)c3ccccc3)N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587808740 OLSPMGJZMKZWGD-SGANQWHYSA-N 484.365 5.353 10 1 JKCF CSc1ccc(-c2ccc([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c(O)c2)cc1 587841991 CTUZKNFAZOODQC-NPMABZOXSA-N 458.396 6.306 10 1 JKCF Cc1c([C@H]2c3ccc4c(c3CCN2C(=O)OC(C)(C)C)NCCC4)c2cc(OC(C)C)ccc2n1C 961746292 CQUJWAVCOABPRX-MUUNZHRXSA-N 489.660 6.515 10 1 JKCF Cc1cc(O)c([C@]2(c3ccccc3Cl)NCCc3cccc(-c4ccccc4)c32)cc1Cl 962663644 HCGQBUXHZWWYSP-NDEPHWFRSA-N 460.404 7.112 10 1 JKCF C/C(=C\C[C@]12O[C@@]1(CF)C(=O)c1ccccc1C2=O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C 33954259 IOBYLHHKZAVEDW-HCBNQUSASA-N 484.696 8.318 10 1 JKCF O=C1c2ccc(NC(=O)C3CCCCC3)cc2C(=O)c2cc(NC(=O)C3CCCCC3)ccc21 40936598 ISUCEGSINPVOBA-UHFFFAOYSA-N 458.558 5.500 10 1 JKCF in-vivo C[C@H](CCC(=O)NCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](N=[N+]=[N-])CC[C@]4(C)[C@H]3CC[C@@]21C 118921358 QOGXIOWBQLEBEB-XHFOUAHBSA-N 490.736 8.057 10 1 JKCF O=C(O)c1ccc(COc2ccc(/C=C3\SC(=S)N(c4c(F)cccc4F)C3=O)cc2)cc1 473153407 BIQBWUMBFOOFPX-NDENLUEZSA-N 483.517 5.648 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)c2ccc(F)cc2)(c2ccccc2O)N1 587727105 ALBCTHVSYYZKJF-JBEBIEQOSA-N 472.329 5.484 10 1 JKCF CCCC(=O)Nc1ccc(O)c([C@@]2(C)NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)c1 962959119 PVXHMLVDACPPDL-HSZRJFAPSA-N 462.512 5.065 10 1 JKCF COc1ccc(OC)c2c1C[C@@H](C)N[C@@]21CCCc2c1cc(-c1ccccc1)n2-c1ccc(C)cc1 963633474 ILFWPKJTWSAFOU-APYJYERMSA-N 478.636 6.584 10 1 JKCF COc1cc(C=Cc2ccccc2O)c2c(c1)O[C@H](c1cc(O)c(O)c(OC)c1)[C@@H]2c1ccccc1 2356666801 DHSYWCGWVLXVOY-PQHLKRTFSA-N 482.532 6.257 10 1 JKCF Cc1cc(S[C@H]2C(=O)C[C@](CCc3ccc(N)cc3)(CC(C)C)OC2=O)c(C(C)(C)C)cc1CO 14943631 TZRNUGZQSVMZOU-WNJJXGMVSA-N 497.701 5.761 10 1 JKCF CCCCN(Cc1cc(Cl)cc(Cl)c1O)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 34946703 VBTYDVKMVDEHCS-UHFFFAOYSA-N 490.271 6.818 10 1 JKCF Cc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)n1-c1cccc([N+](=O)[O-])c1 587574637 GCVNTHNLPZHDMB-BVAGGSTKSA-N 456.454 5.411 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)(c2cc(C(C)(C)C)c(O)cc2O)N1 587823649 VNWKIZHPAAOROR-WZQKQDCOSA-N 484.409 6.123 10 1 JKCF Cc1ccc([C@]2(CC(=O)c3ccc(Br)cc3)NCCc3cc(C)c(F)cc32)c(O)c1 962374587 LGRYDXAWKIDSSA-VWLOTQADSA-N 468.366 5.573 10 1 JKCF COc1c(O)cc2oc3c(CN4CCCC4)c(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C 1857636039 KWBCGEOYUWXBOW-UHFFFAOYSA-N 493.600 5.685 10 1 JKCF COc1ccc(Cl)c(-c2ccc(-c3nc4ccc(Oc5ccc(N)cc5)cc4[nH]3)cc2F)c1 587143286 PVRQJGFTJHLBPP-UHFFFAOYSA-N 459.908 7.073 10 1 JKCF Cc1cc(N)c2c(c1)C(=O)C[C@@H](C1=S=C(c3ccc(-c4ccc(C=O)s4)s3)C=C1)O2 587415371 ZKHBHEBVFJJJQW-KRWDZBQOSA-N 451.594 5.210 10 1 JKCF COC(=O)c1cccc(-n2c(C)cc([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c2C)c1 587751741 OHIGFHTVLIWUDB-ZLOXQWCVSA-N 471.370 5.406 10 1 JKCF Cc1cccc2c1Oc1cc(O)cc(O)c1[C@]21N[C@H](C)Cc2cc(Br)c(F)cc21 587843831 USRYEOKADUUWOR-SPSFWMDKSA-N 456.311 5.240 10 1 JKCF COc1ccc(O)c(C2=NN(C(=S)Nc3ccccc3)[C@H](c3cccc4ccccc34)C2)c1 1772573381 CFHDHXFSYXUORD-VWLOTQADSA-N 453.567 6.102 10 1 JKCF Oc1ccc([C@H]2Oc3ccc(/C=C/c4cc(O)cc(O)c4O)cc3[C@@H]2c2cc(O)cc(O)c2O)cc1 1911586502 CDEJLNVLBXJWGL-KWQCDKRHSA-N 486.476 5.062 10 1 JKCF Cc1ccc(C(C)(C)C)c(S[C@@H]2C(=O)C[C@](CCc3ccc(N)cc3)(c3ccccc3)OC2=O)c1 36140066 KNBFHZSPLKBZSN-POURPWNDSA-N 487.665 6.380 10 1 JKCF COc1ccc(CCN(Cc2ccccc2)Cc2c(O)ccc3c(=O)cc(C)oc23)cc1OC 64504038 WVTWIFQTCHLFPA-UHFFFAOYSA-N 459.542 5.069 10 1 JKCF O=C(c1ccc(-c2ccc3c(c2)CNC3)s1)N1N=C(c2cccnc2)C[C@H]1c1c(O)cccc1F 71334240 NTOFFMAVACSJCM-QFIPXVFZSA-N 484.556 5.250 10 1 JKCF COc1ccc([N+](=O)[O-])cc1-n1c(C)cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1C 587745257 HCYSAGPIDFZSNR-SFDCACGMSA-N 488.357 5.536 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc([C@@H]4CCN(C(=O)OC(C)(C)C)C4)n3)c2C)c1 587924647 HGYXDBIPHJBQHW-GOSISDBHSA-N 469.676 6.664 10 1 JKCF Oc1cc(Br)c(F)cc1[C@H]1c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962647959 VOVSMCPRGRFJFY-MHECFPHRSA-N 453.355 5.130 10 1 JKCF COc1ccc(-n2c(C)cc3c2C[C@H](C)C[C@@]32c3ccsc3CCN2Cc2ccco2)cc1OC 962711919 QZZSDLFLMVQLIP-ADXZGYQBSA-N 488.653 6.342 10 1 JKCF CC[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cc(Br)cc(Br)c2O)N1 962961312 ULLGUPOTZPNHTI-BBATYDOGSA-N 450.174 5.412 10 1 JKCF CC(C)=CCc1cc([C@@H]2CC(=O)c3c(O)c4c(c(CC=C(C)C)c3O2)OC(C)(C)C=C4)cc(O)c1O 13358276 VOGGTXAKIFCKMJ-DEOSSOPVSA-N 490.596 6.712 10 1 JKCF biogenic COc1ccccc1CC(=O)O[C@@H]1CCC(C)(C)c2ccc3c(c21)C(=O)C(=O)c1c(C)coc1-3 84687587 AKPTYXKBNMJDQP-HXUWFJFHSA-N 458.510 5.541 10 1 JKCF CC(C)=CCC/C(C)=C/Cc1c(O)cc(C)c2c(=O)c3c(CC=C(C)C)cc(O)c(O)c3oc12 238749573 SZPJEOZPYBPUKU-WOJGMQOQSA-N 462.586 7.115 10 1 JKCF COC(=O)c1cc(Br)c2nc(-c3ccc(N=Nc4ccc(N(C)C)cc4)cc3)[nH]c2c1 587196840 YPKICGRYVRATIZ-UHFFFAOYSA-N 478.350 6.260 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(C(C)(C)C)cc(Br)c2O)N1 587680965 VVGUAWUTRGPKFG-YPMLDQLKSA-N 471.208 5.977 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@](/C=C/c2ccc(Cl)cc2)(c2ccc(N(C)C)cc2)N1 587697804 MXNKFNKJEVYNTF-LYBDDQOPSA-N 499.855 6.799 10 1 JKCF CCCc1ccc(-n2c(C)cc([C@H]3N[C@H](C(=O)O)Cc4cccc(OC(F)(F)F)c43)c2C)cc1 962646759 XFBMXNYXXWNABP-XUZZJYLKSA-N 472.507 5.634 10 1 JKCF CC(C)n1c(O)c(/N=N\C(=O)c2ccccc2NS(=O)(=O)c2cccs2)c2ccccc21 6146056 SPMUCMFPTBCNQN-VHXPQNKSSA-N 468.560 5.714 10 1 JKCF CC(C)(C)NCc1c(O)cc(Nc2ccnc3cc(Cl)ccc23)cc1-c1ccc(C(F)(F)F)cc1 35259261 AFALSMYUVKDYKE-UHFFFAOYSA-N 499.964 7.911 10 1 JKCF CN(C)c1cccc(OCC(=O)N[C@H](c2ccccc2Cl)c2cc(Cl)c3cccnc3c2O)c1 40913505 MLWHNGAUZRVXSM-XMMPIXPASA-N 496.394 5.598 10 1 JKCF Cc1ccc(C)c(Cn2c(C)c([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c3ccccc32)c1 587575176 DAWGPRFEVXGCPZ-NYDCQLBNSA-N 489.571 7.023 10 1 JKCF Cc1cccc(Cn2c(C)c([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c3ccccc32)c1 587759289 ZWBUKNPTSCQKEO-CRYYWNKWSA-N 477.421 6.832 10 1 JKCF CCOC(=O)COc1cccc(-c2nc(-c3cc(C)n(-c4cccc(SC)c4)c3C)cs2)c1 587924386 WCPIJSDXXXHSIB-UHFFFAOYSA-N 478.639 6.548 10 1 JKCF CCCNc1cc(OCC)c(Br)cc1-n1c(CCC(=O)O)ccc1-c1ccccc1 587935973 IBKFPGVVWQWDBC-UHFFFAOYSA-N 471.395 6.145 10 1 JKCF Cc1ccc(O)c([C@]2(c3ccccc3Cl)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c1 962695656 JIYTWDGIVAZLSH-NZQKXSOJSA-N 479.857 5.403 10 1 JKCF Cc1nc(C)c(-c2nn(-c3ccc(F)cc3)cc2[C@@H]2CC(c3cc(Cl)ccc3O)=NN2)s1 1857608682 ODIORYNFEXTFFY-FQEVSTJZSA-N 467.957 5.549 10 1 JKCF CN(C)c1ccc(CN2CCCC[C@H](NC(=O)c3cc(-c4ccccc4F)cs3)C2)cc1 45187300 AZDCECKQUJTDOU-NRFANRHFSA-N 451.611 5.405 10 1 JKCF COc1ccc(CN(Cc2ccc3ccccc3c2)Cc2c(O)ccc3c(=O)cc(C)oc23)cc1 64516464 MLPQIRWJAPSSRS-UHFFFAOYSA-N 465.549 6.171 10 1 JKCF CC(=O)N1N=C(c2ccc(OCC=C(C)C)cc2O)C[C@@H]1c1ccc(OCc2ccccc2)cc1 64528292 UEJHCQOCAPAVSI-MUUNZHRXSA-N 470.569 6.014 10 1 JKCF O=S(=O)(Nc1ccc2ccccc2c1)c1ccc(NCc2ccc(Br)cc2O)cc1 103268221 PVNJOVSPVKWPPT-UHFFFAOYSA-N 483.387 5.721 10 1 JKCF C[C@H](c1nc2ccc(Oc3ccc(N)cc3)cc2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F 587130569 VWQPBMXGVQRSAX-SECBINFHSA-N 453.827 6.272 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](/C=C\c2ccc(N(C)C)cc2)(c2ccc(F)cc2)N1 587728246 AGIXSXZLOYASBC-NKFFFQHRSA-N 483.400 6.285 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc(C[C@H](C)n4ccc(C(F)(F)F)n4)n3)c2C)c1 587924189 KTZVIXIVTCBYBO-AWEZNQCLSA-N 476.593 6.959 10 1 JKCF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@](c2ccccc2)(c2cc(Cl)ccc2O)N1 962928571 YZWOMMMHVKEAHS-LBNVMWSVSA-N 487.939 5.434 10 1 JKCF CCCc1ccc(-n2c(C)cc([C@H]3N[C@H](C(=O)O)Cc4cc(C(F)(F)F)c(Cl)cc43)c2C)cc1 963169142 HEHZYOAQVGCXRT-BJKOFHAPSA-N 490.953 6.407 10 1 JKCF COc1ccc([C@@H]2Sc3c(Cl)cccc3-n3c(CN(C)C)ccc3[C@@H]2OC(C)=O)cc1 13760868 FCWZZAMGWBLKIS-GOTSBHOMSA-N 456.995 5.652 10 1 JKCF CN(C)c1ccc(CN(Cc2cccc(-c3cc[nH]n3)c2)C(=O)Nc2c(F)cc(F)cc2F)cc1 13780000 YKPWIOMOALIGCF-UHFFFAOYSA-N 479.506 5.794 10 1 JKCF Cc1cc(=O)[nH]c2cc(-n3c(C)ccc3-c3cc(Cl)ccc3OCc3ccccc3)ccc12 28822673 OYNLMVLQBRULQZ-UHFFFAOYSA-N 454.957 6.835 10 1 JKCF Cc1ccc(CNC(=O)CN2C(=O)/C(=C/c3ccc(-c4ccc(Cl)cc4)o3)SC2=S)cc1 40394267 MXWNCTMAZIJHNE-MTJSOVHGSA-N 483.014 5.426 10 1 JKCF COc1c(CC=C(C)C)c(O)cc2oc(=O)c3c4cc(O)c(O)c(CC=C(C)C)c4oc3c12 1857612043 VOXMSNYAPTXKGH-UHFFFAOYSA-N 450.487 5.835 10 1 JKCF Oc1cc(O)cc(C=Cc2ccc3c(c2)O[C@H](c2ccc(O)c(O)c2)[C@H](c2cc(O)cc(O)c2)O3)c1 2356626922 PKWWKWRCCYGTHQ-IZLXSDGUSA-N 486.476 5.344 10 1 JKCF CC(=O)O[C@H]1c2ccc(CN(C)C)n2-c2cc(C(F)(F)F)ccc2S[C@H]1c1ccccc1 13760864 GNENXOHUEGOGNT-GOTSBHOMSA-N 460.521 6.009 10 1 JKCF CCC[C@@H](NC(=O)c1cc2ccccc2s1)c1nc2ccc(Oc3ccc(N)cc3)cc2[nH]1 587035308 RQZTUVJUKAGVPP-OAQYLSRUSA-N 456.571 6.423 10 1 JKCF CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-c2ccccc2OC(F)(F)F)o1 1857545349 WXJNWVJWDMRNAO-PDGQHHTCSA-N 456.376 5.350 10 1 JKCF COc1cccc(NS(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@@H]2[C@@H](c2ccc(C(=O)O)cc2)N3)c1 13151545 SOAFFYNTNJRBTG-WRALFONMSA-N 476.554 5.021 10 1 JKCF C/C(=C\C[C@@]12O[C@]1(C)C(=O)c1ccccc1C2=O)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C 77320069 KUTXFBIHPWIDJQ-BZIGTUPJSA-N 466.706 8.369 10 1 JKCF Cc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)c3cocn3)cc2)cn1 113624693 SVGOTDQNYSIGHW-UHFFFAOYSA-N 495.988 5.389 10 1 JKCF Cc1cccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C3(C)CCOCC3)cc2)n1 113625427 DEJQEPBWGLUZJS-UHFFFAOYSA-N 485.005 5.143 10 1 JKCF FC(F)(F)c1ccccc1-c1nc(NCc2ccc(N3CCOCC3)cc2)c2ccccc2n1 169302596 KELVOQMKNLYABO-UHFFFAOYSA-N 464.491 5.764 10 1 JKCF O=C1c2ccccc2C(=O)c2c1cc(Sc1cc(Cl)c(Cl)cc1Cl)c1nsnc21 222929144 GDCODJAPNYKZEH-UHFFFAOYSA-N 477.781 6.578 10 1 JKCF CC(C)CCOc1cc2nc([C@H]3Nc4ccc(Cl)cc4[C@H]4C=CC[C@H]43)[nH]c2cc1Br 587078480 SCKSOKVGFKDECK-PXAQALGRSA-N 486.841 7.230 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)c2ccc(Cl)cc2)(c2ccccc2O)N1 587700794 MIVVTZOGTATLRI-BSEYFRJRSA-N 488.784 5.998 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(Cl)cc2)(c2cc(F)ccc2O)N1 587732955 PAHWYBCLJAUWOW-IPQOISQHSA-N 464.737 5.912 10 1 JKCF CC(C)=CC[C@@H]1C(=O)C(=O)c2ccccc2[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587824568 XLSRAWSQZGQLSN-IKGLDXFJSA-N 456.355 5.104 10 1 JKCF CC1(C)CC[C@]2(CN=[N+]=[N-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 73160571 KGRRCPAZLIKNAP-VCOXBGKMSA-N 483.741 7.430 10 1 JKCF CCC[C@@]12C[C@@H](O[C@@H](C)[C@@H]1O)c1cc(Cl)c3c(c1N2)C(=O)c1ccc2cc(C)ccc2c1C3=O 2356555014 FZQRJKWDBLIHPW-GLUYRRMKSA-N 475.972 5.752 10 1 JKCF Cc1ccc(-c2cc(Br)ccc2OCc2ccccc2)n1-c1cccc(S(C)(=O)=O)c1 28822620 PNMUEHSTRDUQJM-UHFFFAOYSA-N 496.426 6.198 10 1 JKCF O=C(c1ccc(-c2ccc(Cl)cc2)s1)N1N=C(c2cccnc2)C[C@@H]1c1ccccc1O 71294900 YYZRXWKRWAPYMY-OAQYLSRUSA-N 459.958 6.161 10 1 JKCF O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2cccc(Oc3ccc(Cl)cc3)c2)SC1=S 96923603 LWUFTFQHOBKBLL-FLVGQNKLSA-N 496.009 6.029 10 1 JKCF Cc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1cc(Cl)cc(Cl)c1 587694750 AACVBKCEZOHPGG-SAHAZLINSA-N 482.224 6.926 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@](Cc2ccc(F)cc2)(c2ccc(O)cc2O)N1 587730352 FMAUTPQNQPITRP-NPMABZOXSA-N 460.318 5.159 10 1 JKCF Cc1cc(-c2csc([C@@H]3CCCN(C(=O)OC(C)(C)C)C3)n2)c(C)n1-c1ccccc1F 587922909 YPJFNDCDMJATFQ-GOSISDBHSA-N 455.599 6.471 10 1 JKCF O=C(C[C@@]1(c2ccc(OCc3ccccc3)cc2O)NCCc2ccc(O)cc21)c1ccccc1 963340178 GAEQWHHVZNGFKM-PMERELPUSA-N 465.549 5.339 10 1 JKCF COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)[C@@H]4CC(=O)c5cc(O)c(O)cc5[C@]4(C)CC[C@@]3(C)[C@H]2C1 2356405595 YJMMRSBOXDGBDW-XZEXQIJFSA-N 468.634 6.144 10 1 JKCF C[C@H]1N=C(c2ccccc2Cl)c2c(/N=N/c3ccc(O)cc3Br)cccc2NC1=O 29125475 GGWGAEPFCVYRDI-RNFPRRLTSA-N 483.753 6.402 10 1 JKCF CC[C@H](C)Cn1c(-c2ccc(N3CCCC3)cc2)nc2c(NCc3ccc(C)cc3)ncnc21 82179189 DTCZBGBZJHUZSE-FQEVSTJZSA-N 454.622 6.060 10 1 JKCF CSc1ccc(C/N=N/c2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])cc1 169692368 GJARRZUTRIUJQO-GHVJWSGMSA-N 486.531 5.100 10 1 JKCF Cc1ccc(O)c([C@]2(CC(=O)c3cccc(F)c3)N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587733854 SQVAITHVHYXWCF-BZQUYTCOSA-N 486.356 5.792 10 1 JKCF COc1ccc(OC[C@@H]2c3ccc(N4CCCCC4)cc3CCN2C(=O)c2cccc(Cl)c2)cc1 1772653868 FIDFOKXGSVPIKA-MUUNZHRXSA-N 491.031 6.158 10 1 JKCF Cc1cc(Nc2ncc(Cl)c(=Nc3ccccc3O)[nH]2)c(OC(C)C)cc1C1CCNCC1 1857548051 NYFPNMSAXRSTIH-UHFFFAOYSA-N 468.001 5.307 10 1 JKCF Cn1nc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c2ccccc21 113624213 QMLWZWKIFPTVFQ-UHFFFAOYSA-N 482.005 5.556 10 1 JKCF O=C(CSc1nnc(SCc2cccc3ccccc23)s1)N=Nc1c(O)[nH]c2ccccc12 253928462 JDDZIERIQPOAOO-UHFFFAOYSA-N 491.623 6.573 10 1 JKCF CCCc1c(O)ccc2c1O[C@@H](c1cc(C)n(-c3ccc(O[C@H](C)C(=O)O)cc3)c1C)CC2=O 587471474 RJPLBCFEKWMGDH-CRICUBBOSA-N 463.530 5.311 10 1 JKCF COC(=O)c1cccc(-n2c(C)cc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2C)c1 587580337 XENVRYIEMXIIOB-SHQCIBLASA-N 469.493 5.289 10 1 JKCF COC(=O)c1cccc(-n2c(C)cc([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c2C)c1 587752269 QIVVEKFZWCURTP-ZAMGYDSWSA-N 471.370 5.406 10 1 JKCF Cc1cnc(SC[C@]2(c3cccs3)N[C@@H](C)Cc3ccc(F)c(Br)c32)s1 587851194 BHAAUDUKJCBACW-JEOXALJRSA-N 469.470 5.985 10 1 JKCF O=C(N=Nc1c(O)[nH]c2ccc(Br)cc12)c1cc(-c2ccc(Br)cc2)[nH]n1 617960052 HJARXGYNHLRWLT-UHFFFAOYSA-N 489.127 5.713 10 1 JKCF C[C@]1(c2c(O)cc(OCc3ccccc3)cc2OCc2ccccc2)NCCc2nc3ccccn3c21 962981242 FOTNNRJSMFLRJS-WJOKGBTCSA-N 491.591 5.607 10 1 JKCF CCn1cc(C(=O)N2N=C(c3cc4ccccc4o3)C[C@H]2c2ccccc2O)c(=O)c2ccc(C)nc21 64503597 RAPOVBSDRWQOJI-QHCPKHFHSA-N 492.535 5.168 10 1 JKCF CCCCCn1c(-c2ccc(N3CCCC3)cc2)nc2c(NCc3cccc(F)c3)ncnc21 82181541 BAHZJKPXWMTVGV-UHFFFAOYSA-N 458.585 6.035 10 1 JKCF CC[C@@](C)(OCc1ccccc1)c1cc2c(C)cc3c(c2oc1=O)C(=O)c1c(O)cccc1C3=O 473084024 PZAYMJOCUUADIB-GDLZYMKVSA-N 468.505 5.424 10 1 JKCF Nc1ccc(Oc2ccc3nc(-c4cc(-c5cccc6ccccc56)ccc4Cl)[nH]c3c2)cc1 587049904 NFTRUYFTIRNGOP-UHFFFAOYSA-N 461.952 8.078 10 1 JKCF CN(C)c1ccc(N=Nc2ccc(-c3nc4[nH]c(O)nc(NCc5ccccc5)c-4n3)cc2)cc1 587196540 UYODGGUQUJXRAM-UHFFFAOYSA-N 464.533 5.771 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3[nH]c(Cl)nc(C(F)(F)F)c-3n1)[C@@H]1CC=C[C@@H]21 587271791 IWSPUYZDYTXCAN-BREBYQMCSA-N 450.808 5.020 10 1 JKCF COC(=O)c1ccc(Oc2ccc3nc([C@@H]4Nc5c(C)cc([N+](=O)[O-])cc5[C@H]5C=CC[C@H]54)[nH]c3c2)cc1 587277641 ZKLZUAXPXFCEGJ-LZCXECNNSA-N 496.523 6.185 10 1 JKCF Cc1c([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc2n1Cc1ccccc1F 587725235 CNOZSBOTYMGQEA-WZQKQDCOSA-N 481.384 6.662 10 1 JKCF COc1cc(C=Cc2ccccc2O)c2c(c1)O[C@@H](c1cc(O)c(O)c(OC)c1)[C@H]2c1ccccc1 2356666799 DHSYWCGWVLXVOY-JDXGNMNLSA-N 482.532 6.257 10 1 JKCF CC(C)Cn1c2ccc([C@@H]3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3 49045641 VHQCXUVWFNWJBR-DEOSSOPVSA-N 468.601 5.435 10 1 JKCF Fc1ccc(-c2nc(CNC(=S)SCc3ccccc3)cc3c2[nH]c2ccccc23)cc1 474607984 KXVTUVCQHWXQRO-UHFFFAOYSA-N 457.599 6.830 10 1 JKCF Cc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)n1-c1cc(Cl)ccc1Cl 587540692 BLMAFRGYDPWKAV-BVAGGSTKSA-N 480.347 6.809 10 1 JKCF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@@](CSC3CCCCC3)(c3ccc(O)cc3O)N12 962665103 KQURLXGNTOCSKZ-IZLXSDGUSA-N 492.641 5.054 10 1 JKCF Cc1c(CNCCNc2ccccc2)cc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 1857598567 AMWPPYANMYELRK-UHFFFAOYSA-N 450.413 6.961 10 1 JKCF Oc1ccc(Cl)cc1[C@@H]1C=C(c2ccc3c(c2)OCO3)N[C@@H](c2c(F)cccc2Cl)N1 2936807 IJIXTOCPZFLYCE-FDDCHVKYSA-N 459.304 5.541 10 1 JKCF CC1(COc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)CCCCC1 12358057 OBNKQBYKPKBWOW-MHZLTWQESA-N 471.597 6.375 10 1 JKCF Cc1c(Cl)cccc1NS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccc(C(=O)O)cc1)N2 13152914 WWNZEBNZUMPJOU-RLSLOFABSA-N 495.000 5.974 10 1 JKCF CC(C)(C)OC(=O)NCCCCCCCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2 28642479 PCGWBTYJIYRUAE-UHFFFAOYSA-N 488.628 6.468 10 1 JKCF Brc1ccc(/N=N/c2c(-c3ccc(Br)cc3)[nH]c3ccccc23)cc1 72177088 MIOSFXAGTQORTF-OCOZRVBESA-N 455.153 7.775 10 1 JKCF O=C1c2ccc(O)cc2O[C@]2(C(=O)c3ccccc3O[C@@H]2c2ccc(O)c(O)c2)[C@H]1c1ccc(F)cc1 587350777 HBALDLBTGSRHLA-OYFGVDPJSA-N 498.462 5.057 10 1 JKCF Cc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1ccc2c(c1)OCO2 587752078 PZVYIMXDHFZLEJ-SFDCACGMSA-N 457.343 5.348 10 1 JKCF O=C1c2ccccc2C(=O)c2c1ccc1nc(/C=C\c3ccc(OCc4ccccc4)cc3)[nH]c21 587783889 IMGKUAPQWLBJCI-ATVHPVEESA-N 456.501 6.088 10 1 JKCF COc1ccc(-c2ccc(-c3nc4ccc(Oc5ccc(N)cc5)cc4[nH]3)c(O)c2)cc1OC 587926950 LXDZKCSCSNDUOB-UHFFFAOYSA-N 453.498 5.994 10 1 JKCF CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCC[C@H]2N(C)c1ccc(OC)c2ccccc12 29052923 CIGDMCHLABXMIY-MUUNZHRXSA-N 480.652 7.558 10 1 JKCF COc1ccc(N(C)C/C=C2\c3nc4ccccc4cc3C(=O)N2c2ccc(Cl)cc2)cc1 29057325 GWJZMJNMANDUGN-MFKUBSTISA-N 455.945 6.035 10 1 JKCF O=C(CNCc1ccccc1)N[C@H](c1ccccc1Cl)c1cc(Cl)c2cccnc2c1O 40404300 UCPKPRVNGGFKLI-HSZRJFAPSA-N 466.368 5.243 10 1 JKCF O=S(=O)(Nc1cc(Sc2ncnc3nc[nH]c23)c(O)c2ccccc12)c1cccc2ccccc12 103267380 DRITVMRMHMKWCN-UHFFFAOYSA-N 499.577 5.317 10 1 JKCF O=C1c2ccccc2C(=O)c2c1ccc1nc(-c3ccc(Cl)c(-c4ccc(Cl)cc4)c3)[nH]c21 587048838 YYMSQZFIBOBOGM-UHFFFAOYSA-N 469.327 6.979 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cc(Cl)cc(Br)c2O)N1 587676584 HOKOGZQPCHVQBL-WNWIJWBNSA-N 463.572 5.507 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)(c2cc(Br)ccc2O)N1 587681997 SQYBFYOMXCIWCA-XMHCIUCPSA-N 491.198 5.882 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C(c3ccccc3)Oc3cc(O)cc(O)c32)N1 587837301 FODKBPKQGDROAQ-RZFZLAGVSA-N 468.322 5.211 10 1 JKCF CC(C)(C)OC(=O)N1[C@@H](c2ccc(N3CCCC3)cc2C(F)(F)F)c2scnc2C[C@@H]1C(=O)O 963148866 PJUABDWVOBPTKC-MSOLQXFVSA-N 497.539 5.098 10 1 JKCF CCN(CC)CCN(CCN(CC)CC)c1ccc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)cc1 1903218 UIXYKGQBZISOJI-UHFFFAOYSA-N 476.496 6.027 10 1 JKCF Oc1ccc(Cl)cc1[C@@H]1C=C(c2ccc3c(c2)OCO3)N[C@@H](c2ccc(Br)cc2)N1 2934348 ZPPLRLHTNMGBSS-WMZHIEFXSA-N 485.765 5.511 10 1 JKCF COc1ccc(C2(c3ccc(OC)cc3)Sc3ccccc3-n3c(CN(C)C)ccc32)cc1 13651993 YQLDCIAVYIBEQO-UHFFFAOYSA-N 456.611 5.954 10 1 JKCF Cc1ccc(CNc2ncnc3c2nc(-c2ccc(N4CCCC4)cc2)n3CC[C@H]2CCCN2C)cc1 82179187 GGMFJDKBUCOWAJ-RUZDIDTESA-N 495.675 5.498 10 1 JKCF Cc1ccccc1CNc1ncnc2c1nc(-c1ccc(N3CCCC3)cc1)n2CC[C@@H]1CCCN1C 82180214 IVWJUPNGNXWGKP-VWLOTQADSA-N 495.675 5.498 10 1 JKCF C(=C/c1cnc(/C=C/c2ccc(N3CCCCC3)cc2)cn1)\c1ccc(N2CCCCC2)cc1 95577916 PUAMAWSEODCRRT-FNCQTZNRSA-N 450.630 6.798 10 1 JKCF CC(=O)O[C@@H]1C[C@@H]2C[C@@H](N=[N+]=[N-])CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]3[C@H](C)CCC(=O)O)[C@@H]21 118921336 ADKKMUFSPUWMJK-XOXMQQMISA-N 459.631 6.367 10 1 JKCF CCCc1c(O)ccc2c1O[C@H](c1c(C)n(Cc3cc(C)ccc3C)c3ccccc13)CC2=O 587470516 KQMKRSKBJLSCPV-NDEPHWFRSA-N 453.582 6.979 10 1 JKCF Cc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)n1-c1ccc(O[C@@H](C)C(=O)O)cc1 587576137 HVWVUNORKPJXSB-IRTCRQIFSA-N 499.519 5.355 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@@H](c3ccccc3)Oc3cc(O)cc(O)c32)N1 587851027 UJVDOAPCCVQWOL-WLXJBKMTSA-N 470.338 5.301 10 1 JKCF Cc1cnc(SC[C@@]2(c3cccs3)N[C@H](C)Cc3cc(Br)c(F)cc32)s1 587854928 SLZMNPARMJEMAH-NSPYISDASA-N 469.470 5.985 10 1 JKCF CC(C)[C@H](C(=O)O)N1C(=O)/C(=C\c2cccc(Oc3ccc(Cl)c(Cl)c3)c2)SC1=S 28703341 QTJIAQZRPGYFTN-JIARHERNSA-N 482.410 6.096 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(-c3cc(Cl)cc(Cl)c3)cc2O)N1 587704820 WDSQHILDGXNUFE-XFNZEKPQSA-N 481.192 6.891 10 1 JKCF Cc1cc([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1ccc(C(=O)O)cc1 587751631 NFZQAXJNJWGDMI-OZAJXLCCSA-N 471.370 5.492 10 1 JKCF COc1cc(O)c2c(c1)OC=C(c1ccc(O)cc1)[C@@]21N[C@H](C)Cc2cc(Br)c(F)cc21 587839425 SDLQMPFHIBCLEQ-YMXBGEKHSA-N 498.348 5.219 10 1 JKCF O=C(O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(O)ccc(F)c2Cl)N1C(=O)c1ccc(Cl)cc1 963008409 BQUGQBMORLRBGW-WZONZLPQSA-N 499.325 5.561 10 1 JKCF CC(C)(Oc1ccc(CCOc2ccc(/N=N/c3ccc(Br)cc3)cc2)cc1)C(=O)O 1857554464 RWMVPGSSTVBOHU-CYYJNZCTSA-N 483.362 6.728 10 1 JKCF O=C(O)Cc1ccc(-c2ccc(NC(=O)c3cccc(-c4ccc(O)c(O)c4O)c3)cc2)s1 36080017 SERRSGRGANILJR-UHFFFAOYSA-N 461.495 5.078 10 1 JKCF Cc1cc(Br)ccc1-n1cccc1-c1nc2c3c(ccc2[nH]1)C(=O)c1ccccc1C3=O 586981225 MMMJPKFJEKREIP-UHFFFAOYSA-N 482.337 5.867 10 1 JKCF CNc1ccc(Br)c2c1C(=O)c1ccccc1[C@]21CC(=O)c2ccc3c(c2O1)CCCC3 587495135 BVRUMXQBXJRYJQ-HHHXNRCGSA-N 488.381 5.823 10 1 JKCF Cc1c([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc2n1Cc1ccc(Cl)cc1 587549673 SLXBRHIUCAZKOI-FIBWVYCGSA-N 495.962 7.060 10 1 JKCF Cc1cnc(SC[C@]2(c3ccc(Cl)cc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)s1 587610883 HLALYRQDXIURKH-PXDATVDWSA-N 496.009 6.460 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2cc(Br)ccc2O)(C(C)(C)C)N1 587676231 DEYLQZXSRCXIGW-GIPWTMENSA-N 471.208 5.880 10 1 JKCF COc1c(O)cc(O)c2c1OC(c1ccccc1)=C[C@]21N[C@H](C)Cc2ccc(F)c(Br)c21 587838516 NQIBWDMYIMYRMN-YMXBGEKHSA-N 498.348 5.219 10 1 JKCF Cc1cnc(SC[C@@]2(c3cccs3)N[C@@H](C)Cc3cc(Br)c(F)cc32)s1 587854925 SLZMNPARMJEMAH-JEOXALJRSA-N 469.470 5.985 10 1 JKCF COc1ccccc1Oc1c(Cl)cccc1-n1c(CCC(=O)O)ccc1-c1ccc(Cl)cc1 587940334 IHIJHXHPOXHZML-UHFFFAOYSA-N 482.363 7.269 10 1 JKCF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@@]12CC(C)(C)Oc1cc(O)cc(O)c12 961779550 UAPXHQNKUKJQNB-HHHXNRCGSA-N 466.578 5.054 10 1 JKCF Oc1c([C@]2(c3cnn(-c4ccc(F)cc4)c3)c3c(F)cccc3C[C@H]3CCCN32)ccc2ccccc12 963100681 KOSATTJUBHEMSO-OOWIMERYSA-N 493.557 6.322 10 1 JKCF Cc1cc2c(n1-c1ccc(Cl)c([N+](=O)[O-])c1)C[C@H](C)C[C@]21NCCc2c(C(=O)O)cccc21 963134973 VCDDDFHWWSEICB-HWRSSNJWSA-N 465.937 5.017 10 1 JKCF COc1cc(O)c2c(c1)OC(c1ccc(O)cc1)=C[C@@]21c2cccc(Br)c2CCN1C 963271939 YHACMKHMMJSBRJ-RUZDIDTESA-N 480.358 5.034 10 1 JKCF [N-]=[N+]=N[C@H](c1ccccc1)[C@H](NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1 95568488 KOANGXZXIAMSDX-WOJBJXKFSA-N 478.396 7.247 10 3 JKCF Nc1scc(CN2CCN(c3ccc(OC(F)(F)F)cc3)CC2)c1C(=O)c1ccc(Cl)cc1 73221107 JDVSMSUWNCGANW-UHFFFAOYSA-N 495.954 5.436 10 1 JKCF O=C1c2ccccc2C(=O)c2c1ccc1nc(-c3csc(-c4cc(Cl)cc(Cl)c4)n3)[nH]c21 587015565 QABWYZATKOLWAH-UHFFFAOYSA-N 476.344 6.436 10 1 JKCF Nc1ccc(Oc2ccc3nc(Cc4csc(-c5ccc6c(c5)OCCO6)n4)[nH]c3c2)cc1 587018822 PSIKTPOHSWERPG-UHFFFAOYSA-N 456.527 5.423 10 1 JKCF Cc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1ccc2ccccc2c1 587750369 HXGAQJJBICQCFU-PVPMGCCUSA-N 463.394 6.773 10 1 JKCF COc1cc(O)c2c(c1)O[C@H](c1ccccc1)C[C@@]21N[C@H](C)Cc2ccc(F)c(Br)c21 587830842 FXENEINYIPRTSZ-XILATRJDSA-N 484.365 5.604 10 1 JKCF COc1ccc(N2CCN(c3ccc([N+](=O)[O-])cc3NC(=O)c3ccc(F)c(C)c3Cl)CC2)cc1 1772574461 MWTFJVURBZQCAG-UHFFFAOYSA-N 498.942 5.283 10 1 JKCF CC(C)=CCCC(C)=CCc1c([C@H]2CC(=O)c3c(cc4c(c3O)CCC(C)(C)O4)O2)ccc(O)c1O 2356430707 ZKXNHDOOHYNYTO-XMMPIXPASA-N 492.612 6.849 10 1 JKCF Cc1c(O)c(O)cc2c1CC=C1[C@@]3(C)CC[C@@]4(C)CC[C@@](C)(C(=O)O)C[C@@H]4[C@]3(C)CC[C@]12C 3984006 WZAUFGYINZYCKH-LBPVPJGVSA-N 452.635 6.644 10 3 JKCF in-vitro COc1cc(O)c2c(=O)c3c(oc2c1CC=C(C)C)-c1cc(O)c(O)cc1O[C@H]3C=C(C)C 13429517 FIYIGIGIGDUJQB-NRFANRHFSA-N 450.487 5.494 10 1 JKCF endogenous,in-man C[C@@H]1N=C(c2ccccc2Cl)c2c(/N=N\c3c(O)ccc4ccccc34)cccc2NC1=O 29125564 YCEWTYYXCGJDPL-MXUFBXLUSA-N 454.917 6.792 10 1 JKCF COc1cc(/C=C/c2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)ccc1Br 586977897 VBJPAANAHAGVGZ-YRNVUSSQSA-N 459.299 5.280 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3ccc(OCc4ccccc4)cc3[nH]1)[C@H]1CC=C[C@H]21 587277142 PPXVMTOSEGDXCN-WOVHNISZSA-N 452.514 6.185 10 1 JKCF CCCc1c(O)ccc2c1O[C@H](c1cc(C)n(-c3ccc(Br)c(C)c3)c1C)CC2=O 587457259 XCPJXQLCEOTTHH-DEOSSOPVSA-N 468.391 6.530 10 1 JKCF CCCC(=O)Nc1ccc(O)c([C@]2(C)NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)c1 962959122 PVXHMLVDACPPDL-QHCPKHFHSA-N 462.512 5.065 10 1 JKCF Cc1ccc(-n2c(-c3ccccc3)cc3c2CCC[C@]32NC[C@H]3CC(=O)N(C)c4cccc2c43)cc1 963015733 AFEWRDOAOVGOPV-JIYROHSKSA-N 473.620 6.086 10 1 JKCF Cc1ccc(CNc2ncnc3c2nc(-c2ccc(N4CCCC4)cc2)n3C[C@@H]2CCCO2)cc1 82179181 IDPSFMKYCLUTJX-DEOSSOPVSA-N 468.605 5.193 10 1 JKCF CC(C)CCOc1ccc(Br)cc1-c1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O 586980853 BCIMLDNJNNGLEH-UHFFFAOYSA-N 489.369 6.193 10 1 JKCF Nc1nn2c(-c3ccccc3)cc(-c3ccccc3)nc2c1N=Nc1cccc(C(F)(F)F)c1 957624385 PYXQNRUMLWJJLT-UHFFFAOYSA-N 458.447 7.080 10 1 JKCF Cn1cccc1CN1CCc2sccc2[C@@]1(Cc1ccc(Cl)cc1)c1c(O)cc(O)cc1O 962402034 YSCFAUWKJUDSMY-SANMLTNESA-N 481.017 5.401 10 1 JKCF Cc1cc(S[C@@H]2C(=O)C[C@@](CCc3ccc(N)cc3)(CC(C)C)OC2=O)c(C(C)(C)C)cc1CO 14943633 TZRNUGZQSVMZOU-GGXMVOPNSA-N 497.701 5.761 10 1 JKCF CCCCN(CCCNc1ccnc2cc(Cl)ccc12)Cc1cc(Br)ccc1O 43073035 ISDNLQZIXKBDQS-UHFFFAOYSA-N 476.846 6.461 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(-c3ccc(C(F)(F)F)cc3)c2O)N1 587711227 GQMANSXPJUNXNY-XUSGNXJCSA-N 480.299 6.603 10 1 JKCF CCCCC[C@@H](CC(=O)C[C@H](O)CC1(c2ccc(O)c(O)c2)CCCC1)c1ccc(O)c(OC)c1 2356373963 LEIMLSWFQZGYGN-RDPSFJRHSA-N 484.633 6.088 10 1 JKCF Cc1ccc2c3c(cc(-c4ccc5c(c4)[C@@H]4C=CC[C@@H]4[C@H](C(=O)O)N5)nc13)-c1ccccc1C2=O 587095983 DVSCOPSAHRZVOP-JHUILQHCSA-N 458.517 5.960 10 1 JKCF CCCc1c(O)ccc2c1O[C@H](c1cc(C)n(-c3ccc(O[C@H](C)C(=O)O)cc3)c1C)CC2=O 587471476 RJPLBCFEKWMGDH-NSYGIPOTSA-N 463.530 5.311 10 1 JKCF COC(=O)c1ccc(F)c(-c2cccc([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c2O)c1 587722260 XSSHBFSBKWUREK-VERVWZFWSA-N 488.328 5.510 10 1 JKCF COC(=O)c1ccc(-n2c(C)cc([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c2C)cc1 587749251 DAODHAIQMUQYQO-ZLOXQWCVSA-N 471.370 5.406 10 1 JKCF COc1c(O)cc2c(c1Oc1ccc(CCc3cccc(O)c3O)cc1)-c1ccc(O)c(O)c1CC2 13462348 BIQXDBVZHTZOTI-UHFFFAOYSA-N 486.520 5.566 10 1 JKCF biogenic Oc1c(CN2CCCCCC2)ccc2c1CCN(CCCCCC(c1ccccc1)c1ccccc1)C2 26476537 ASVLWERYKONSMB-UHFFFAOYSA-N 496.739 7.519 10 1 JKCF O=C(Nc1ccc(F)cc1)c1cc(Cl)ccc1NS(=O)(=O)c1cc(Cl)cc(Cl)c1O 28870661 NYYLFNZFRMJLQH-UHFFFAOYSA-N 489.739 5.545 10 1 JKCF O=C(O)CSc1cc(NS(=O)(=O)c2cccc(-c3ccccc3)c2)c2ccccc2c1O 169348343 LBXNABMPJYFQLL-UHFFFAOYSA-N 465.552 5.190 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](/C=C/c2ccc(N(C)C)cc2)(c2ccc(N)cc2)N1 587755155 NBPHQHBIDYQPTG-GUXQSZBESA-N 480.425 5.728 10 1 JKCF CCOc1ccc([C@@]2(c3ccccc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(O)c1 587803555 XGTSGNUTDCLGQL-IZHWHUGBSA-N 456.355 5.519 10 1 JKCF CC/C(=C\c1ccc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)cc1)C(=O)O 653909284 XFIYPWWNZILMJR-OBGWFSINSA-N 460.496 5.116 10 1 JKCF Oc1ccc(Cl)cc1[C@H]1C=C(c2ccc3c(c2)OCO3)N[C@H](c2ccc(Br)cc2)N1 2934346 ZPPLRLHTNMGBSS-XXBNENTESA-N 485.765 5.511 10 1 JKCF Cc1c([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc2n1CC(=O)N1CCCC[C@H]1C 587517435 NAYBUHVFAIIYMY-XHCCPWGMSA-N 470.613 5.936 10 1 JKCF Cc1cc(C=O)c(C)n1-c1cccc([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587752674 SWUFBPIQLCYFFH-JBEBIEQOSA-N 455.371 5.606 10 1 JKCF Cc1cccc(Cn2c(C)c([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c3ccccc32)c1 587759291 ZWBUKNPTSCQKEO-SOKVYYICSA-N 477.421 6.832 10 1 JKCF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)Cn1c2c(c3ccccc31)CCCC2 587866115 STIPVUTXTXJXAS-UHFFFAOYSA-N 467.491 6.142 10 1 JKCF COC(=O)c1cc(-n2c(CCC(=O)O)ccc2-c2ccc(C)s2)c(Cl)cc1Br 587936615 LNUVPUYKEPXIPM-UHFFFAOYSA-N 482.783 5.734 10 1 JKCF COc1cccc2cc3c(nc12)[C@](CC(=O)c1ccccc1OC(C)C)(c1cc(C)ccc1O)NCC3 963032291 HSSZLMFSEFEIFD-HKBQPEDESA-N 496.607 5.707 10 1 JKCF Oc1cc2c(cc1O)[C@@H](Cc1cccc3ccccc13)CC(c1cc(O)c(O)c3c(O)cccc13)=C2 2356366923 SNSLYHQEKHBMBT-IBGZPJMESA-N 476.528 6.792 10 1 JKCF O=C1c2ccc(O)cc2OC2(CCN(c3ccc(OC(F)(F)F)cc3)CC2)[C@H]1c1ccc(F)cc1 587334839 ZGYPHGHZOUKRFS-QHCPKHFHSA-N 487.449 5.828 10 1 JKCF Cc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1cccc(C(F)(F)F)c1 587716774 WFWVRWAOMNTJMF-AMXDTQDGSA-N 481.331 6.638 10 1 JKCF Oc1cc(O)c2c(c1)OC(c1ccccc1)=C[C@]21c2ccsc2CCN1Cc1cccnc1 963000826 XJGHCPYYPFIEFN-MHZLTWQESA-N 454.551 5.290 10 1 JKCF Cc1cc2c(n1-c1ccc(Cl)c([N+](=O)[O-])c1)C[C@H](C)C[C@@]21NCCc2c(C(=O)O)cccc21 963134976 VCDDDFHWWSEICB-SXBQZSJRSA-N 465.937 5.017 10 1 JKCF COc1ccc([C@H]2Sc3cc(Cl)ccc3-n3c(CN(C)C)ccc3[C@H]2OC(C)=O)cc1 26737029 OSISQQVSAMPYEA-DNQXCXABSA-N 456.995 5.652 10 1 JKCF COc1cc(C[C@@H]2c3cc(O)c(O)cc3CCN2Cc2ccc(Cl)cc2)cc(OC)c1OC 29314892 BPHOOXIZXXCSFL-OAQYLSRUSA-N 469.965 5.119 10 1 JKCF Nc1ccc(Oc2ccc3nc(-c4oc5ccccc5c4CSc4cccs4)[nH]c3c2)cc1 587012311 VZKHNXGNAXZWQO-UHFFFAOYSA-N 469.591 7.704 10 1 JKCF Cc1c([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccc2n1Cc1ccccc1 587756905 SUURKYFJTNJOQJ-QMTYFTJSSA-N 463.394 6.523 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1c(O)cc(O)cc1Oc1ccc3ccccc3c12 587839774 GQSDNVDRRHREPZ-WHDAMIPWSA-N 492.344 6.084 10 1 JKCF CCCCCc1cc([C@@H]2CC[C@@H]3[C@H](C2)O[C@@H]2c4cc(O)c(O)c(OC)c4C=C[C@H]2[C@H]3O)ccc1O 2356771018 NTAQCGPDJIRCNZ-XLWWPGPBSA-N 480.601 5.572 10 1 JKCF COc1ccc(NC2=NC(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3ccc(C)cc3)S2)c(OC)c1 96905743 FHGNOGRSDYZCSM-MYYYXRDXSA-N 496.592 5.947 10 1 JKCF CCn1c(SCC(=O)/N=N\c2c(O)[nH]c3ccccc23)nnc1-c1ccc(C(C)(C)C)cc1 102030951 XDUHNYCBXXUDAH-RQZHXJHFSA-N 462.579 5.852 10 1 JKCF Cc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1ccc2c(c1)CCC2 587750791 JNJYMDBVIZGNCJ-PWECECGKSA-N 453.399 6.108 10 1 JKCF CCn1c2[n+](c3cc4ccccc4cc31)[C@H](C)C/C2=C\C=C1\N(C)c2ccc3ccccc3c2C1(C)C 13452999 UFRPUYSLZOUQAW-JOCHJYFZSA-N 484.667 7.915 10 1 JKCF O=C(O)c1cc(-c2ccc(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)o2)ccc1F 45284845 SDAGTAUBDKRTPE-MOSHPQCFSA-N 453.516 5.228 10 1 JKCF CC(C)(C)C(=O)OC[C@]1(CO)C/C(=C\CCCCCCCCCCCCCCCN=[N+]=[N-])C(=O)O1 45366619 VDJVOLAXYVCRCG-AMLZPZLTSA-N 493.689 6.952 10 1 JKCF Cc1cc(C)n2cc(/C=C/c3nc(-c4cccs4)cn3COCC[Si](C)(C)C)nc2n1 198705225 CSLSTKUCKXLLPS-CMDGGOBGSA-N 451.672 5.754 10 1 JKCF COc1cc(/C=C/c2nc3ccc(Oc4ccc(N)cc4)cc3[nH]2)cc(Cl)c1OCC(C)C 587047046 SERDJTPWFGFBCB-NYYWCZLTSA-N 463.965 6.805 10 1 JKCF CCc1ccc2c(c1)C(=O)[C@@]1(CC(=O)c3ccc4c(c3O1)CCCC4)[C@H](c1ccc(O)c(O)c1)O2 587535390 JTMAKCUJKNIVAA-VMPREFPWSA-N 470.521 5.260 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](/C=C/c2ccc(Cl)cc2)(c2ccc(N(C)C)cc2)N1 587697807 MXNKFNKJEVYNTF-NOWOKEFISA-N 499.855 6.799 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](/C=C/c2ccccc2)(c2ccc(O)c(O)c2O)N1 587819897 CBKTTWCCDAWHLR-JTSPHPDMSA-N 470.338 5.196 10 1 JKCF Oc1ccc2ccccc2c1[C@H](Nc1nc2ccc(Cl)cc2s1)c1ccc(Br)cc1 169351604 QJIYVRGTJZFUDL-HSZRJFAPSA-N 495.829 7.773 10 1 JKCF COc1cc(O)c(O)cc1-c1oc2c3c(cc(O)c2c(=O)c1CC=C(C)C)OC(C)(C)C=C3 238775421 JXDPXLHJXAXGIB-UHFFFAOYSA-N 450.487 5.278 10 1 JKCF CCN(CC)c1ccc(N=Nc2ccc(-c3cc4c5c(ccc(C)c5n3)C(=O)c3ccccc3-4)cc2)cc1 586995892 KBIVTILKACCQDW-UHFFFAOYSA-N 496.614 8.683 10 1 JKCF Cc1cc2c(n1-c1ccc3c(c1)OCO3)CC(C)(C)C[C@@]21c2ccc(F)cc2C[C@@H]2CCCN21 963101231 JQLPXODIJCEWNY-KCWXNJEJSA-N 458.577 5.890 10 1 JKCF C[C@@H]1C[C@@]2(NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)c2c(O)c(Cl)cc(F)c21 963831768 JDWCVTANHMVGIN-YVORESIASA-N 462.952 6.142 10 1 JKCF O=C1/C(=C/c2cccc([N+](=O)[O-])c2)SC(=S)N1CCCNc1ccnc2cc(Cl)ccc12 95592025 LBNKSNOBFHHLNY-NDENLUEZSA-N 484.990 5.500 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@@H]3C(C)(C)CCC[C@]3(C)c3cc(O)c(O)cc32)N1 587833212 MLPRUWGOEXFKBX-PIYKRBPBSA-N 488.441 6.265 10 1 JKCF CCCN1[C@@H](C)Cc2ccccc2[C@]1(Cc1ccccc1Cl)c1c(O)cc(OC)cc1OC 963238943 IDTHOFKOXYZXLM-HMILPKGGSA-N 466.021 6.206 10 1 JKCF CC(=CC[C@@H]1C(=O)c2ccccc2C(=O)[C@]1(C)O)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C 2356645191 IGFQNNFYQDCUDR-GPRWGAKZSA-N 468.722 8.208 10 1 JKCF O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCCOCc2ccccc2)cc1)C(=O)O 13782272 ZVHJINDKBGIFQQ-LJAQVGFWSA-N 495.575 5.621 10 1 JKCF O[C@@]1(C(F)(F)F)CC(c2ccc(Br)cc2)=NN1c1ccnc2cc(Cl)ccc12 28568314 HIIZYULEWVDCPP-GOSISDBHSA-N 470.676 5.516 10 1 JKCF CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)C[C@H](O)[C@]12O[C@@]1(C)C(=O)c1ccccc1C2=O 253632939 DWBWYJKWTPYBQJ-FDHUMFQMSA-N 484.721 7.420 10 1 JKCF Cc1c([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc2n1Cc1ccccc1Cl 587550569 XPUTUHGUPNEOAL-FIBWVYCGSA-N 495.962 7.060 10 1 JKCF Cc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)n1-c1ccc(O[C@@H](C)C(=O)O)cc1 587576141 HVWVUNORKPJXSB-QJGUAIBQSA-N 499.519 5.355 10 1 JKCF Cc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1ccc2c(c1)OCO2 587750878 KCYQTIQGTHDVEE-DAOPMYJZSA-N 457.343 5.348 10 1 JKCF Cc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1ccc2c(c1)OCO2 587750882 KCYQTIQGTHDVEE-SPSFWMDKSA-N 457.343 5.348 10 1 JKCF COc1cc(O)c2c(c1)OC(c1ccccc1)=C[C@@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 587839313 RDASSDFDOXZOED-SXBQZSJRSA-N 482.349 5.514 10 1 JKCF COc1cccc(O)c1C1=NN(C(=S)Nc2ccccc2)[C@@H](c2cccc3ccccc23)C1 1772584755 MAIBNYFSRIUAGN-HSZRJFAPSA-N 453.567 6.102 10 1 JKCF COc1cccc(NS(=O)(=O)c2ccc3c(c2)[C@@H]2C=CC[C@H]2[C@H](c2ccc(C(=O)O)cc2)N3)c1 6088773 SOAFFYNTNJRBTG-RQTOMXEWSA-N 476.554 5.021 10 3 JKCF CSc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cn1 34209849 OPIWOFMKUXUEKS-UHFFFAOYSA-N 475.035 5.786 10 1 JKCF Oc1ccc2cc1Oc1cccc(c1)C[C@H](O)c1cc(O)c(O)c(c1)Oc1ccc(cc1)CC2 40395012 ZAHMLOUXKOSHPA-DEOSSOPVSA-N 456.494 5.763 10 1 JKCF biogenic C[C@@H](c1ccccc1)N1CCN(c2c(Cl)cnc3nc(-c4ccc(N(C)C)cc4)[nH]c23)CC1 49037079 BMJCQIUKICOIHH-SFHVURJKSA-N 461.013 5.228 10 1 JKCF Cc1cc2nc(NCCCN=[N+]=[N-])n(CC(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2cc1C 53294603 UABHZWPISKANQM-UHFFFAOYSA-N 490.652 6.949 10 1 JKCF Cc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1cccc([N+](=O)[O-])c1 587744843 GDCULPTXIORFSJ-IPQOISQHSA-N 458.331 5.528 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(OCc3ccccc3)cc2O)N1 587799166 ANZXMASNUORGLM-OWJWWREXSA-N 456.355 5.671 10 1 JKCF Cc1ccc(/C=C2\SC(=S)N([C@H](Cc3c[nH]c4ccccc34)C(=O)O)C2=O)c2ccccc12 1772640120 WGVYEMOOGADFPO-YKNQWPHKSA-N 472.591 5.527 10 1 JKCF COc1ccc(OC)c2sc(N3C(=O)/C(=C/c4ccccc4S)N=C3c3ccccc3)nc12 6019448 DKGBEGYARDQXRR-VKAVYKQESA-N 473.579 5.437 10 1 JKCF Cc1c(C(=O)c2ccc(Cl)cc2)cc(-c2ccc(Cl)cc2)n1-c1ccc(S(N)(=O)=O)cc1 40951468 KBOXKWIEELOTQJ-UHFFFAOYSA-N 485.392 5.638 10 1 JKCF O=C1c2ccccc2C(=O)c2c1ccc1nc(-c3cc(-c4ccco4)n(-c4cccc(Cl)c4)n3)[nH]c21 587068778 YRUKGCUDFZVERH-UHFFFAOYSA-N 490.906 6.104 10 1 JKCF COc1cc2c3c(c1)O[C@H](c1cc(C)n(-c4cc(C(F)(F)F)ccc4Cl)c1C)[C@@H](C2)C3=O 587420158 IQNYXUWNYLHDLV-GAJHUEQPSA-N 461.867 6.264 10 1 JKCF COc1ccc2c(c1OC)[C@@](COc1cc(C)cc(C)c1C)(c1ccc(O)cc1O)N(C)[C@H](C)C2 962620327 GAKLENBFMPUFIT-SONOPUAISA-N 477.601 5.239 10 1 JKCF Cc1cc(Br)c(O)c([C@H]2NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)c1 962960364 UAODBSDKQHHNIV-GOSISDBHSA-N 456.302 5.223 10 1 JKCF COc1ccccc1NC(=S)N1N=C(c2ccc(O)c(C)c2)C[C@H]1c1cccc([N+](=O)[O-])c1 28653387 RFIMNSBONCEJHQ-NRFANRHFSA-N 462.531 5.166 10 1 JKCF CCOC(=O)[C@]1(C(C)=O)[C@H](c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2ccc(Cl)cc2)cc1 40913954 CVYCCFZKPBKKNB-OUUPHGMSSA-N 490.991 6.274 10 1 JKCF CCCCCCN(CCCCCC)CCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12 45202766 LUNAIBNXRGHJRM-UHFFFAOYSA-N 498.155 8.705 10 1 JKCF COc1ccc([C@@H]2CC(c3c(O)ccc4c(-c5ccccc5)cc(=O)oc34)=NN2c2ccccc2)cc1 45289941 BDWUSBKVJNXKAQ-MHZLTWQESA-N 488.543 6.530 10 1 JKCF Nc1ccc(Oc2ccc3nc(/C=C\c4ccc(OCc5cccc(Cl)c5)cc4)[nH]c3c2)cc1 587070977 KNCIJCDMCFEVGJ-UUASQNMZSA-N 467.956 7.340 10 1 JKCF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(C)n(-c3ccc(I)c(C)c3)c1C)O2 587386347 JKDSVTLPMFZALB-JOCHJYFZSA-N 486.353 5.604 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](/C=C/c2ccc(N(C)C)cc2)(c2ccccc2)N1 587757033 UDVRFONOONULGN-FBBBJSSMSA-N 465.410 6.145 10 1 JKCF CCN(CC)c1ccc([C@@H]2[C@H]3CCCC[C@]3(O)CCN2C(=O)C=Cc2ccc(OC)cc2)cc1 2356532670 SZGUWLDVMTURRF-CMYDWJSCSA-N 462.634 5.450 10 1 JKCF CN(C)c1ccc(CN2CC[C@H](CNC(=O)c3cc(-c4cccc(C(F)(F)F)c4)cs3)C2)cc1 45195861 ZOYYXJSUHFPNSH-LJQANCHMSA-N 487.591 5.752 10 1 JKCF O=C1N=C(N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccc(Cl)cc2)S/C1=C/c1ccccc1 103183829 UAKKCWUEJQQNPV-DHNIJCFSSA-N 478.404 6.815 10 1 JKCF C/C(=C\[C@H](O)[C@]12O[C@]1(C)C(=O)c1ccccc1C2=O)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C 253712364 ZOTFPQWWPINASM-SIUYVZAFSA-N 482.705 7.340 10 1 JKCF CCN1/C(=C/C=C/c2sc3ccccc3[n+]2CC)Sc2ccc(OCCCO[N+](=O)[O-])cc21 473111480 ZVCHTIVXNPUNNB-UHFFFAOYSA-N 484.623 5.673 10 1 JKCF O=C1c2ccccc2C(=O)c2c1ccc1nc(-c3cc(Cl)c(Br)cc3F)[nH]c21 587137959 UOYJRKXWFBZQKS-UHFFFAOYSA-N 455.670 5.560 10 1 JKCF Cc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1cccc(Cl)c1Cl 587691260 AFXUGYJNAWDQFM-SAHAZLINSA-N 482.224 6.926 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@@H](c3ccc(O)cc3)Oc3cc(O)cc(O)c32)N1 587829361 BYEATCKPMYIFNB-MERTXCKOSA-N 486.337 5.007 10 1 JKCF COc1cccc(C2=C[C@]3(c4cccc(F)c4CCN3[C@@H]3CCSC3)c3c(O)cccc3O2)c1 962703636 NMYUZJGPLZPUTE-GDJIYFAZSA-N 475.585 5.581 10 1 JKCF CC(C)=CCCC(C)=CCc1c(O)c(O)c2c(c1CC=C(C)C)OC[C@@H](Cc1ccc(O)cc1)C2=O 2356421761 SKJPIPUYKGSVAM-HSZRJFAPSA-N 490.640 6.981 10 1 JKCF CC[C@@H]1CN2CCc3cc(OC)c(OC)c(O)c3[C@@H]2C[C@H]1C[C@@H]1NCCc2c1[nH]c1ccccc21 2356745314 RODNUEHZDGMZOD-DQHAIFDPSA-N 475.633 5.113 10 1 JKCF CCOC(=O)[C@]1(C(C)=O)[C@@H](c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2cccc(Cl)c2)cc1 40901075 NRZUAXNNERDDPX-DUMVHPQHSA-N 490.991 6.274 10 1 JKCF CC[C@@H]1[C@@H](CCCO)CC[C@@]12CC(c1cc(O)c(O)c3c(O)cccc13)=Cc1cc(O)c(O)cc12 85569192 MGYGLEVLZVUFGU-CDMPPSKKSA-N 476.569 5.759 10 1 JKCF biogenic,in-vitro CO[C@]12C=C(c3ccc(OC(=O)OC(C)(C)C)c4ncccc34)[C@H]1C(=O)c1ccccc1C2=O 96934680 FIOIFWUZVYWROK-KDYSTLNUSA-N 457.482 5.026 10 1 JKCF CN(C)c1ccc(N=Nc2ccc(-c3nc4c5c(ccc4[nH]3)C(=O)c3ccccc3C5=O)cc2)cc1 587196859 ZDIWHIGDKDXQBT-UHFFFAOYSA-N 471.520 6.487 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3ccc(C(=O)c4ccccc4)cc3[nH]1)[C@H]1CC=C[C@H]21 587276129 JMHPQDUUNKGZLM-RLSLOFABSA-N 450.498 5.837 10 1 JKCF CCN(CC)c1ccc([C@]2(C(F)(F)F)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(O)c1 587704316 IMEWJAPKTPPEOT-YUNKPMOVSA-N 475.324 5.480 10 1 JKCF CCN(Cc1ccccc1)c1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587741579 ODTWOYLVFIZKBF-NSYGIPOTSA-N 453.399 6.238 10 1 JKCF Oc1c([C@@]2(c3cnn(-c4ccc(F)cc4)c3)c3c(F)cccc3C[C@@H]3CCCN32)ccc2ccccc12 963100650 KOSATTJUBHEMSO-FKAPRUDGSA-N 493.557 6.322 10 1 JKCF CCOc1ccc(C2CCN(Cc3ccc(N(CC)CC)cc3)CC2)cc1NC(=O)c1cnccn1 96285588 OUHNIKHVHCIKKY-UHFFFAOYSA-N 487.648 5.353 10 1 JKCF C1=CC=C2NCCCCCCN=C3C=CC=CC=C3NCCc3cccc(c3)CCN=C2C=C1 254143360 HQCKIMXQBSJQEB-UHFFFAOYSA-N 452.646 5.427 10 1 JKCF Nc1ccc(Oc2ccc3nc(C[S@@](=O)C(c4ccccc4)c4ccccc4)[nH]c3c2)cc1 586961974 ZZVSZHXCMLPWEN-MGBGTMOVSA-N 453.567 5.976 10 1 JKCF Cc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)n1-c1ccccc1Br 587538493 FETNIMYQNLSMAH-ZEQKJWHPSA-N 490.353 6.265 10 1 JKCF COc1ccc(/C=C/[C@]2(c3ccccc3O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587806742 IUFPAGAEUIIUQI-IIXURMMESA-N 468.366 5.794 10 1 JKCF CCCc1ccc(-n2c(C)cc([C@H]3N[C@@H](C(=O)O)Cc4cc(C(F)(F)F)c(Cl)cc43)c2C)cc1 963169143 HEHZYOAQVGCXRT-DNQXCXABSA-N 490.953 6.407 10 1 JKCF Cc1cccc2c1[C@]1(C[C@@H](C)c3c(Cl)ccc(O)c31)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963841093 GTQXCSUQNUZMOG-MBXZGBHRSA-N 471.981 5.741 10 1 JKCF COc1ccc(/C=C2\C(=O)N(c3cccc(F)c3)N=C2C(F)(F)F)cc1OCc1ccc(F)cc1 64527061 MRKAISDULXDSJR-JAIQZWGSSA-N 488.412 5.901 10 1 JKCF CS(=O)(=O)NCCCCCCCCCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2 84671956 VPIWWFYDDUMWOB-UHFFFAOYSA-N 494.657 5.273 10 1 JKCF C/C(=C\C[C@@]12O[C@]1(CF)C(=O)c1ccccc1C2=O)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C 169311596 IOBYLHHKZAVEDW-DBHPHSBKSA-N 484.696 8.318 10 1 JKCF COc1ccccc1N1C(=O)/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)cc2)SC1=S 473152344 SYALXDPIEWWOEL-HMAPJEAMSA-N 477.563 5.378 10 1 JKCF Cc1[nH]c(N=Nc2cccc(C(=O)O)c2)c(C)c1[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587788844 AJFRMKYGTSUABX-MCFWBGNESA-N 499.384 6.444 10 1 JKCF Cc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(O)c(C23CC4CC(CC(C4)C2)C3)c1 587822039 LDYDADBZMRHVFL-JDFRTIBLSA-N 484.453 6.694 10 1 JKCF CCOC(=O)CCc1ccc(-c2ccc(Br)cc2)n1-c1c(N)cccc1Br 587934085 AVJCHFNUTTULIT-UHFFFAOYSA-N 492.211 5.747 10 1 JKCF COc1ccc(C[C@]2(c3cc(Cl)c(O)cc3O)NCCc3c(Cl)cc(Cl)cc32)cc1 963119738 HUJQLSCSIYCAKS-QHCPKHFHSA-N 464.776 5.699 10 1 JKCF COC(=O)[C@]1(C)C[C@H]2[C@]3(C)CC[C@]4(C)c5cc(O)c(O)c(C)c5C(=O)C[C@H]4[C@@]3(C)CC[C@]2(C)CC1=O 2356645204 IWTGNLXWDMHZOI-JKLMYGRWSA-N 496.644 5.631 10 1 JKCF CCCCn1c2ccc([C@@H]3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3 49034902 HJYJEONSUZVOQP-DEOSSOPVSA-N 468.601 5.579 10 1 JKCF O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2cccc(OCc3ccccc3)c2)SC1=S 96923609 ZEJOGQLCRFRUEI-NRPPHEFGSA-N 475.591 5.163 10 1 JKCF Cc1c(O)c(O)cc2c1C[C@H]1O[C@]13[C@@]2(C)CC[C@@]1(C)[C@@H]2C[C@](C)(C(=O)O)CC[C@]2(C)CC[C@@]13C 100236357 PLXMKOYILCBYGS-ZTXYNHLRSA-N 468.634 5.855 10 1 JKCF in-vitro Oc1ccc2ccccc2c1[C@@H](Nc1nc2ccccc2s1)c1ccc(Br)cc1 169351624 VOXJRXYUPPKFCO-QHCPKHFHSA-N 461.384 7.119 10 1 JKCF Cc1cc([C@@H]2N[C@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)c(C)n1-c1cc(Cl)ccc1O 962707722 YBVPDPHHTCJHOT-RXVVDRJESA-N 482.861 5.299 10 1 JKCF Cc1ccc([C@H]2NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)n1-c1ccc(Cl)cn1 962957169 NXAZVMJINSXUAF-JOCHJYFZSA-N 461.915 5.594 10 1 JKCF O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)SC(=S)N1CCCCNc1ccnc2cc(Cl)ccc12 95589577 PHLOHKRJUSPTMB-BKUYFWCQSA-N 499.017 5.890 10 1 JKCF COc1c(Cl)c(C)c(Cl)c(O)c1[C@H]1c2c(CC=C(C)C)c(O)cc(O)c2C(=O)N1C 96917824 FXVWBYZHGACTIE-LJQANCHMSA-N 452.334 5.111 10 1 JKCF Clc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1nc3c(Br)cnc(Br)c3[nH]1)N2 587077929 CDXKRNZZWMVAPM-RBZYPMLTSA-N 480.591 5.963 10 1 JKCF COC(=O)c1cc(Br)c2[nH]c([C@@H]3Nc4c(C)cc([N+](=O)[O-])cc4[C@H]4C=CC[C@@H]43)nc2c1 587271465 CGBFZQDKNBLXRX-CKFHNAJUSA-N 483.322 5.155 10 1 JKCF Cc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n1-c1ccc(Cl)c(C(F)(F)F)c1 587506757 LGMKIGLIECBQOK-XMMPIXPASA-N 473.922 7.352 10 1 JKCF Cc1cccc2c1Oc1cc(O)cc(O)c1[C@]21N[C@H](C)Cc2ccc(F)c(Br)c21 587842543 QBNDMOJMPJXWDS-SPSFWMDKSA-N 456.311 5.240 10 1 JKCF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)Cn1c2c(c3ccccc31)CCCC2 587868051 FQUBZYQWKCBPLD-UHFFFAOYSA-N 454.452 5.146 10 1 JKCF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@](c2ccccc2)(c2cc(Cl)cc(Cl)c2O)N1 963220845 FPUXMUVVMVFRQE-RDGATRHJSA-N 465.336 5.138 10 1 JKCF COc1cc(O)ccc1[C@@H]1CC(C)=C[C@H]2c3cc4ccc(=O)oc4cc3O[C@H](c3ccc(O)c(O)c3)[C@H]21 44405714 VKFBYVPUKNMLSC-XVIYFPLKSA-N 498.531 5.886 10 1 JKCF FC(F)(F)c1c(Br)ccc2nc([C@H]3Nc4ccc(Cl)cc4[C@H]4C=CC[C@H]43)[nH]c12 587078601 XDGBLHWRYDHAFR-RVPKQNPDSA-N 468.704 6.824 10 1 JKCF COc1c(O)cc(O)c2c1OC(c1ccccc1)=C[C@@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 587838512 NQIBWDMYIMYRMN-CANCMXDXSA-N 498.348 5.219 10 1 JKCF COc1ccc(CCNC(=O)Cc2nc(-c3cc(C)n(-c4ccccc4F)c3C)cs2)cc1OC 587922764 TVLROTRQCJPKIB-UHFFFAOYSA-N 493.604 5.275 10 1 JKCF C[C@@]1(c2cc(OCc3ccccc3)cc([N+](=O)[O-])c2O)c2ccsc2CCN1Cc1ccco1 962712787 VYVXNLGNBMYONJ-SANMLTNESA-N 476.554 5.856 10 1 JKCF Cc1cccc2c1[C@@]1(C[C@H](C)c3c(Cl)ccc(O)c31)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963841092 GTQXCSUQNUZMOG-IRRNSTBUSA-N 471.981 5.741 10 1 JKCF CCCN(CCCNc1ccnc2cc(Cl)ccc12)Cc1cc(OC(F)(F)F)ccc1O 36474056 FQSYKMPFXDZPGL-UHFFFAOYSA-N 467.919 6.207 10 1 JKCF Cc1cc(COc2ccc(Br)cc2-c2ccc(C)n2-c2cccc(C(=O)O)c2)no1 40566021 UXIYYXKJCNNZNK-UHFFFAOYSA-N 467.319 5.789 10 1 JKCF Clc1cccc(CNc2ncnc3c2nc(-c2ccc(N4CCCC4)cc2)n3C[C@@H]2CCCO2)c1 82181181 YRLONEBKSSHLBK-QHCPKHFHSA-N 489.023 5.538 10 1 JKCF CN1CCC[C@@H]1CCn1c(-c2ccc(N3CCCC3)cc2)nc2c(NC3CCCCCC3)ncnc21 82190577 UKTUSAQZNFJSMN-XMMPIXPASA-N 487.696 5.713 10 1 JKCF CC1=NN(c2ccccc2Cl)C(=O)[C@H]1/N=N/c1n[nH]c2nc3cc4ccccc4cc3cc12 103271839 CCDIXIVNIVLBFQ-JMTDYUOQSA-N 453.893 5.793 10 1 JKCF CCOC(=O)CCc1ccc(-c2ccc(Br)cc2)n1-c1cccc(C2=NC(C)(C)CO2)c1 587937991 PGULZRLCFDJHGN-UHFFFAOYSA-N 495.417 5.958 10 1 JKCF Oc1cccc2c1[C@@]1(NCCc3cc(-c4ccccc4)ccc31)c1c(cc3c(c1O)[C@@H]1C=CO[C@@H]1O3)O2 962660435 CDZKDNDNMBHUCE-RGYCYYPYSA-N 489.527 5.654 10 1 JKCF CCN(CC)c1ccc(CN(C23CC4CC(CC(C4)C2)C3)S(=O)(=O)c2ccc(C(C)C)cc2)cc1 95581788 NYTCDAKIUGPNMI-UHFFFAOYSA-N 494.745 6.816 10 1 JKCF COc1cc(Cl)cnc1N[C@@H](c1ccc(OC)c(OC)c1OC)c1ccc2cccnc2c1O 203771964 SEBJYFDXYMHRMP-OAQYLSRUSA-N 481.936 5.225 10 1 JKCF CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc(N2CCN(C)CC2)cc1)c1ccccc1 218460701 BYIANWPUWHSHKX-FUACZAOHSA-N 452.598 5.905 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3ccc(C(=O)c4ccccc4)cc3[nH]1)[C@@H]1CC=C[C@H]21 587276126 JMHPQDUUNKGZLM-DFIYOIEZSA-N 450.498 5.837 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1c(O)cc(O)cc1Oc1ccc3ccccc3c12 587838929 DKNMKJWZUIKSTR-ZBSNKRKSSA-N 492.344 6.084 10 1 JKCF CCC(C)(C)c1ccc(O)c([C@@]2(C)N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c1 963171803 BZXFNEREMGBUEW-KSFYIVLOSA-N 455.904 5.614 10 1 JKCF Oc1cc(O)cc(C=Cc2ccc3c(c2)O[C@@H](c2ccc(O)c(O)c2)[C@H](c2cc(O)cc(O)c2)O3)c1 2356626923 PKWWKWRCCYGTHQ-NSOVKSMOSA-N 486.476 5.344 10 1 JKCF CC1(C)[C@H]2C[C@H](C/C=C\CCCC(=O)O)[C@@H](NC(=O)c3ccc(/N=N/c4ccccc4)cc3)[C@@H]1C2 13521392 RFRHNFFCIHBRMR-MOIXHWQTSA-N 473.617 7.084 10 1 JKCF CCOC(=O)[C@@]1(C(C)=O)[C@@H](c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2ccccc2)cc1 40405225 ZUDRZARDCNDWOW-VXXBUXGOSA-N 456.546 5.620 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cc(C(F)(F)F)c(Br)cc3[nH]1)[C@@H]1CC=C[C@@H]21 587271509 DQHQMACGTPOXCH-CLUVUEOHSA-N 493.283 6.387 10 1 JKCF COc1ccc([N+](=O)[O-])cc1-n1c(C)cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1C 587575618 JTWNXBSFBGUJCD-SQHAQQRYSA-N 486.480 5.419 10 1 JKCF Cc1cccc(Cn2c(C)c([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c3ccccc32)c1 587577070 LWQMJAQVPCKGPA-MVSFAKPFSA-N 475.544 6.715 10 1 JKCF Cc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1cccc(C(F)(F)F)c1 587716788 WFWVRWAOMNTJMF-VERVWZFWSA-N 481.331 6.638 10 1 JKCF CCN(Cc1ccccc1)Cn1c(O)c(/N=N/C(=N)S)c2cc(C)c(Br)cc21 28476378 URHNZTIRUNVECH-WCWDXBQESA-N 460.401 5.846 10 1 JKCF Nc1ccc(Oc2ccc3nc([C@H](c4ccc(Br)cc4)N4CCCC4)[nH]c3c2)cc1 586986360 WTDPYSCETOSIBW-QHCPKHFHSA-N 463.379 5.885 10 1 JKCF CCCOc1cc2nc([C@@H]3Nc4c(C)cc([N+](=O)[O-])cc4[C@H]4C=CC[C@H]43)[nH]c2cc1Br 587271942 LREZUKHTGQQKHJ-SMASLZHESA-N 483.366 6.157 10 1 JKCF CCN(CC)c1ccc([C@]2(c3ccccc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587743105 VFXNYSYDTAGIAM-QYBDOPJKSA-N 467.426 6.261 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(C(=O)C(=O)c3ccccc3)cc2)N1 587815868 QUZBRAGDCAHIQZ-MQNRADLISA-N 466.350 5.452 10 1 JKCF Nc1ccc(Cn2ccc3ccc(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)cc32)cc1 1857559719 AIACHBKCJKILTE-UHFFFAOYSA-N 471.560 6.640 10 1 JKCF CC(C)=CCC/C(C)=C/CC[C@](C)(O)CCc1c(O)c(O)cc2oc3cc(O)cc(O)c3c(=O)c12 1857615722 IYPFFAOTZAJYBA-ZOSGEAEXSA-N 482.573 5.925 10 1 JKCF CC(=CC[C@@H]1C(=O)c2ccccc2C(=O)[C@]1(C)O)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C 2356645193 IGFQNNFYQDCUDR-NMJFHZCESA-N 468.722 8.208 10 1 JKCF Cc1ccc(-c2cc(Br)ccc2OCc2c(F)cccc2F)n1-c1cccc(C(=O)O)c1 40566816 LMAMMJVHMUTAAF-UHFFFAOYSA-N 498.323 6.771 10 1 JKCF COc1ccc2c(c1)CC[C@H]1CN(CC[C@H]3CC[C@H](NC(=O)c4ccc5ccccc5n4)CC3)CCN21 101033299 FJHLCKCKZLFMEY-DFCKQENNSA-N 498.671 5.059 10 1 JKCF O=C(/N=N/c1c(O)[nH]c2ccc(Br)cc12)c1ccc(-c2ncc(-c3ccccc3)o2)cc1 103966478 OZGCOVBBTSYUMY-ZQHSETAFSA-N 487.313 6.882 10 1 JKCF Cc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)n1-c1cccc([N+](=O)[O-])c1 587574638 GCVNTHNLPZHDMB-JYFHCDHNSA-N 456.454 5.411 10 1 JKCF CC[C@@]1(c2cc(Br)cc([N+](=O)[O-])c2O)N[C@@H](C)Cc2ccc(F)c(Br)c21 587675708 AXDDZZWSKPRTHG-YYSFKGJASA-N 488.151 5.152 10 1 JKCF CCOC(=O)c1ccc(-n2c(C)cc([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c2C)cc1 587751261 LUTMPAHQNKGCBF-JBEBIEQOSA-N 485.397 5.796 10 1 JKCF Cc1cc([C@]2(C(F)(F)F)NCCc3c(Cl)cc(Cl)cc32)c(C)n1-c1ccc([N+](=O)[O-])cc1 963115213 VECLFYULACKLHO-NRFANRHFSA-N 484.305 6.261 10 1 JKCF Cc1ccc(C(=O)Oc2cccc3c2C(=O)c2cccc(OC(=O)c4ccc(C)cc4)c2C3=O)cc1 13558883 DDVPKYAXLZBBBV-UHFFFAOYSA-N 476.484 5.517 10 1 JKCF Cc1ccc(-c2cc(Br)ccc2OCc2cccc(F)c2F)n1-c1cccc(C(=O)O)c1 40762554 HCENYVWIXJEKMQ-UHFFFAOYSA-N 498.323 6.771 10 1 JKCF CC1=NN(c2ccc3c(c2)Nc2ccccc2S3)[C@@H]2N=C(S)N[C@H](c3ccccc3O)[C@@H]12 169302001 FFNBZRJQZZHTHY-ZLNRFVROSA-N 459.600 5.369 10 1 JKCF Cc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(O)c(C23CC4CC(CC(C4)C2)C3)c1 587822040 LDYDADBZMRHVFL-NWHAYFFSSA-N 484.453 6.694 10 1 JKCF CC(C)=CC[C@@H]1C(=O)C(=O)c2ccccc2[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587824569 XLSRAWSQZGQLSN-NDGOPHNLSA-N 456.355 5.104 10 1 JKCF COc1cc(O)c2c(c1)OC=C(c1ccc(O)cc1)[C@]21N[C@H](C)Cc2cc(Br)c(F)cc21 587839424 SDLQMPFHIBCLEQ-SHZVTRLKSA-N 498.348 5.219 10 1 JKCF Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)C[C@@]21NCCc2cccc(-c3ccccc3)c21 962667699 MLTPXPXWDDNMFU-UHSQPCAPSA-N 467.521 5.089 10 1 JKCF COCCN(C)/N=N/c1ccc(C(=O)Nc2cccc(Nc3nccc(-c4cccnc4)n3)c2)cc1 96258114 BBDHTQFYMLKRHJ-ULIFNZDWSA-N 482.548 5.111 10 1 JKCF O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(Oc3ccccc3)cc2)SC1=S 96923494 GBFXHEQDSRRPNH-YVUGPFRESA-N 461.564 5.376 10 1 JKCF CCN(CC)c1ccc([C@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(=O)C(C)C)cc1 103523688 SMVAKRSQVCNKAG-MHZLTWQESA-N 459.634 6.981 10 1 JKCF CCOc1ccc([C@@]2(c3ccccc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(O)c1 587800350 FZRBMYPCUBHEJO-IZHWHUGBSA-N 456.355 5.519 10 1 JKCF COc1cc(O)c([C@]2(CCc3ccccc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(O)c1 587806771 JHFWFOZOPRIKKN-ODCWNRFASA-N 486.381 5.419 10 1 JKCF Cc1ccc2c(c1)C(=O)[C@]1(N[C@@H](C)Cc3ccc(F)c(Br)c31)[C@H](c1ccc(O)c(O)c1)O2 587832284 JHNBGMKWMPJHJI-GJULRBOBSA-N 498.348 5.054 10 1 JKCF O=C(O)c1ccc(NS(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@@H]2[C@@H](c2ccccc2F)N3)cc1 13152861 CTTOGPAAVKCXEG-JXQFQVJHSA-N 464.518 5.151 10 1 JKCF Cc1cccc(Nc2nccc(Nc3cccc(C(=O)NCc4ccc(N(C)C)cc4)c3)n2)c1 39301122 WMDMSXRVOOVLMM-UHFFFAOYSA-N 452.562 5.268 10 1 JKCF O=C(c1cc2sccc2n1Cc1ccccc1)N(CCc1ccc(O)c(O)c1)Cc1ccccc1 169341953 VWCXVHUPVNDTEM-UHFFFAOYSA-N 482.605 6.047 10 1 JKCF CN(C)c1ccc(N=Nc2ccc(-c3nc4cc(Cl)c(OC(F)(F)F)cc4[nH]3)cc2)cc1 587196113 QUTSZERMJAZVLK-UHFFFAOYSA-N 459.859 7.263 10 1 JKCF Cc1ccc(O)c([C@]2(c3ccccc3Cl)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587693587 DXIKHCCEJHNYKP-LFVRLGFBSA-N 460.774 6.082 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](/C=C/c2ccc(N(C)C)cc2)(c2ccccc2O)N1 587756541 RDSOTYZEFKMAAA-BIVQQNSUSA-N 481.409 5.851 10 1 JKCF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc3ccccc3c2O)N1C(=O)c1ccccc1 963449085 PLFPOWHBQIJPHC-AZGAKELHSA-N 462.505 5.268 10 1 JKCF Cc1cccc2c1[C@@](c1c(O)cccc1F)(C(F)(F)F)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963862532 BFGQPTMJROCRHY-IQMFZBJNSA-N 483.458 5.282 10 1 JKCF CC[C@@H]1[C@H](CCCO)CC[C@@]12CC(c1cc(O)c(O)c3c(O)cccc13)=Cc1cc(O)c(O)cc12 2356530930 MGYGLEVLZVUFGU-IZVNATSUSA-N 476.569 5.759 10 1 JKCF CN(C)c1ccc(/N=N\c2ccccc2C(=O)OCC(=O)Nc2ccccc2C(F)(F)F)cc1 18125837 KLPGQKLHBQALKA-FLWNBWAVSA-N 470.451 5.982 10 1 JKCF COc1ccc2c(c1)CC[C@@H]1CN(CC[C@H]3CC[C@H](NC(=O)c4ccc5ccccc5n4)CC3)CCN21 101033298 FJHLCKCKZLFMEY-ZSQFBXSQSA-N 498.671 5.059 10 1 JKCF CCCc1c(O)ccc2c1O[C@@H](c1c(C)n(CC(=O)N3CCCC[C@H]3C)c3ccccc13)CC2=O 587482373 ZSDOZPFEJWSFJY-WXTAPIANSA-N 474.601 5.715 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc(Cc4ncc(C(F)(F)F)cc4Cl)n3)c2C)c1 587924316 RQQGKENSMJUIMG-UHFFFAOYSA-N 494.007 7.598 10 1 JKCF Cc1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3cc(N)c(Br)cc3nc12 26841764 XHOHPXNKBWOITD-UHFFFAOYSA-N 471.380 5.156 10 1 JKCF C1=CC=C2NCCCCCC/N=C3/C=CC=CC=C3NCCc3cccc(c3)CC/N=C\2C=C1 104585148 HQCKIMXQBSJQEB-XNTLNLDKSA-N 452.646 5.427 10 1 JKCF C/C(=C\[C@H](O)[C@@]12O[C@@]1(C)C(=O)c1ccccc1C2=O)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C 169369109 ZOTFPQWWPINASM-XEMWMUJPSA-N 482.705 7.340 10 1 JKCF Cc1ccc([C@@H]2N[C@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)n1-c1ccc(Cl)cc1 962708730 KTUYJNJGOYKHEE-AZUAARDMSA-N 452.835 5.285 10 1 JKCF CCOC(=O)c1c(-c2ccc(Br)cc2OC)oc2ccc(O)c(CN3CCCCC3)c12 1772582242 XMQDWKCUAQTTND-UHFFFAOYSA-N 488.378 5.739 10 1 JKCF COc1cc([C@@H]2C[C@H](O)[C@@H]3CC[C@@H](c4ccc(O)c(CCC(C)C)c4)C[C@@H]3O2)cc(O)c1O 2356356157 JOBCVQVHSPADRU-YAXPNQDUSA-N 456.579 5.175 10 1 JKCF COc1c(CC=C(C)C)c2c(c3oc(C(C)(C)O)cc13)C(=O)C[C@@H](c1ccc(O)c(O)c1)O2 13339988 GNUVMQAGBJMMEC-FQEVSTJZSA-N 452.503 5.295 10 1 JKCF biogenic COc1ccc(N2CCN(Cc3ccc(Nc4ccnc5cc(C(F)(F)F)ccc45)cc3)CC2)cc1 28767615 OQCXHIKJRJGLFF-UHFFFAOYSA-N 492.545 6.328 10 1 JKCF O=C(CNc1c2ccccc2nc2ccccc12)NCCNc1c2ccccc2nc2ccccc12 29329866 DIYBTVDWERITOU-UHFFFAOYSA-N 471.564 5.730 10 1 JKCF O=C(O)CSc1cc(NS(=O)(=O)c2ccccc2-c2ccccc2)c2ccccc2c1O 169348345 RXYYPYDPEDTDSR-UHFFFAOYSA-N 465.552 5.190 10 1 JKCF COc1cc(-c2ccc(C(=O)O)c(F)c2)cc(-c2nc3ccc(Oc4ccc(N)cc4)cc3[nH]2)c1 587147660 XCRWQPMAOREPAX-UHFFFAOYSA-N 469.472 6.117 10 1 JKCF COc1cc2c3c(c1)O[C@H](c1cc(C)n(-c4ccc(I)c(C)c4)c1C)[C@@H](C2)C3=O 587427186 HJTMWZVSUJWZBS-YADARESESA-N 499.348 5.504 10 1 JKCF COc1ccccc1Oc1c(Cl)cccc1-n1c(CCC(=O)O)ccc1-c1ccc(C)s1 587939567 CTYITRDMZIGQEY-UHFFFAOYSA-N 467.974 6.986 10 1 JKCF CC(C)=CCc1cc([C@H]2CC(=O)c3c(O)c4c(c(CC=C(C)C)c3O2)OC(C)(C)C=C4)cc(O)c1O 13358279 VOGGTXAKIFCKMJ-XMMPIXPASA-N 490.596 6.712 10 1 JKCF biogenic CN1CCN(c2ccc(-c3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)nccn34)cc2)CC1 96168196 IUESEXUCYHLYQP-UHFFFAOYSA-N 476.584 5.190 10 1 JKCF O=C1c2ccccc2C(=O)c2c1ccc1nc([C@H](c3ccc(Br)cc3)N3CCCC3)[nH]c21 586985513 NHJHXGUMTCQQBS-QHCPKHFHSA-N 486.369 5.286 10 1 JKCF O=C(O)c1cccc(N2N=C(c3ccccc3)/C(=C/c3ccc(OCc4ccccc4)cc3)C2=O)c1 653837732 YTINGXAULBAGRW-IMRQLAEWSA-N 474.516 5.798 10 1 JKCF CC(=O)c1ccc2c(c1)[C@H](c1c(O)cc(C)c(Cl)c1C)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962641492 XQGIWIHDYCCOQO-PGRDOPGGSA-N 473.953 5.201 10 1 JKCF COc1ccc(N2CCN(C[C@@H](OC(=O)c3cccc(Cl)c3)c3ccccc3)CC2)cc1 1857643907 ILWOVDCRVQYSTD-RUZDIDTESA-N 450.966 5.069 10 1 JKCF CCOc1cccc([C@@H]2C=C(c3ccc4c(c3)OCO4)N[C@@H](c3ccccc3Cl)N2)c1O 2934364 XMEIMLIUEUQKKC-NBGIEHNGSA-N 450.922 5.147 10 1 JKCF Oc1ccc(Cl)cc1[C@H]1C=C(c2ccc3c(c2)OCO3)N[C@@H](c2ccc(C(F)(F)F)cc2)N1 2935650 PWJXIDWHNKJAMM-AUSIDOKSSA-N 474.866 5.767 10 1 JKCF CCc1cc(OCCc2ccc(CN)c(O)c2)cc(OS(=O)(=O)c2cccc(Cl)c2Cl)c1 13864357 JPWLWNNZWRYARI-UHFFFAOYSA-N 496.412 5.109 10 1 JKCF CCN1C(=CC=C[C@H]2N(CC)c3ccc([N+](=O)[O-])cc3C2(C)C)C(C)(C)c2cc([N+](=O)[O-])ccc21 2356848227 BNIBUZNEWOYDAE-XMMPIXPASA-N 476.577 6.247 10 1 JKCF Cc1nn(-c2cccc(Br)c2)c(C)c1[C@H]1C=C[C@H](NCc2ccc(N(C)C)cc2)C1 2356863024 UPCGRXRNWYNLPF-UNMCSNQZSA-N 465.439 5.520 10 1 JKCF COc1ccc(OC)c2sc(N3C(=O)/C(=C/c4ccc(Cl)cc4)N=C3c3ccccc3)nc12 6019436 FCPQIUXPDCDQLS-JXAWBTAJSA-N 475.957 5.801 10 1 JKCF Nc1ccc(Sc2cccc3c2C(=O)c2cccc(Sc4ccc(N)cc4)c2C3=O)cc1 13558869 RGGAYPWKVAPULT-UHFFFAOYSA-N 454.576 5.929 10 1 JKCF C/C(=C\C[C@]12O[C@@]1(CF)C(=O)c1ccccc1C2=O)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C 33954261 IOBYLHHKZAVEDW-UYWLUDNRSA-N 484.696 8.318 10 1 JKCF c1csc(CNc2ncnc3c2nc(-c2ccc(N4CCCC4)cc2)n3CCN2CCCCC2)c1 82190187 SCVYCRXZULAGER-UHFFFAOYSA-N 487.677 5.253 10 1 JKCF CC(=O)N[C@@H](Cc1ccc(Br)cc1)c1nc2ccc(Oc3ccc(N)cc3)cc2[nH]1 586984404 LKLQYZFXWOTDBR-QFIPXVFZSA-N 465.351 5.120 10 1 JKCF Nc1ccc(Oc2ccc3nc(CCN4c5ccccc5Sc5ccccc54)[nH]c3c2)cc1 587039903 GNVAVPACNKCXQY-UHFFFAOYSA-N 450.567 6.783 10 1 JKCF Cn1nc(-c2nc3cc(Oc4ccc(N)cc4)ccc3[nH]2)c2c(-c3cccc(OC(F)F)c3)ccnc21 587131082 WOWBMWPOZFAAET-UHFFFAOYSA-N 498.493 6.155 10 1 JKCF CNc1cccc2c1C(=O)c1ccccc1[C@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587334373 JICQCAJWRHFWEJ-WNJJXGMVSA-N 465.480 5.420 10 1 JKCF Cc1cccc(Cn2c(C)c([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c3ccccc32)c1 587577068 LWQMJAQVPCKGPA-GRKNLSHJSA-N 475.544 6.715 10 1 JKCF Cc1c(O)c([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc2c3c(c(=O)oc12)CCCC3 587840211 WTONRPKJHOLIRU-VDBVYFBLSA-N 486.381 5.385 10 1 JKCF CCOc1ccc(-n2c(C)cc([C@@H]3N[C@H](CC)Cc4c3[nH]c3ccccc43)c2C)cc1OCC 962943409 GWCVDSQRIZGYOQ-NGOKVRLYSA-N 457.618 6.387 10 1 JKCF COc1ccc(C2(Cc3c(Cl)cncc3Cl)C(=O)c3ccccc3C2=O)cc1OC1CCCC1 1903040 BFESKOUCRFOSRM-UHFFFAOYSA-N 496.390 6.278 10 1 JKCF O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCCc2ccc(Cl)cc2)cc1)C(=O)O 13782250 VZQRFGZHAASEKW-NDEPHWFRSA-N 499.994 6.300 10 1 JKCF CCN(Cc1nc2cc(C(F)(F)F)ccc2nc1-c1ccccc1)c1cc(OC)c(OC)c(OC)c1 103266320 KWDUUNVRKYRYFH-UHFFFAOYSA-N 497.517 6.368 10 1 JKCF Cc1c([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc2n1Cc1ccccc1Cl 587507623 RPGOQQJNBYBDRQ-HHHXNRCGSA-N 455.985 7.237 10 1 JKCF Cc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)n1-c1ccc(OC(F)F)cc1 587557986 UIOWTKFTBCKVMT-OZXSUGGESA-N 477.463 6.104 10 1 JKCF Cc1c([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc2n1Cc1ccccc1 587580657 YOSWWBSDRXOCFL-BHBYDHKZSA-N 461.517 6.407 10 1 JKCF COc1ccc(C2=COc3cc(O)cc(O)c3[C@@]23N[C@@H](C)Cc2ccc(F)c(Br)c23)cc1 587837164 DAGJABYUVMRPHE-ZJWNCGCPSA-N 498.348 5.219 10 1 JKCF CC(=O)c1cccc(-n2c(C)cc([C@@H]3N[C@H](C(=O)O)Cc4cc(C(F)(F)F)c(Cl)cc43)c2C)c1 963175322 GVPNGAWZPHGMRH-GOTSBHOMSA-N 490.909 5.657 10 1 JKCF CC(C)=CCCC(C)=CCCC(C)=CCc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)c(O)c1)O2 2356454681 SRKJFBOJYRJRNL-MHZLTWQESA-N 492.612 7.177 10 1 JKCF CCCCCCC(=O)N(c1ccc(Nc2c3ccccc3nc3cc(N)ccc23)cc1)S(C)(=O)=O 26836714 AOTGAOATANPWSW-UHFFFAOYSA-N 490.629 5.977 10 1 JKCF Nc1ccc(Oc2ccc3nc(-c4ccc(-c5cc(C(=O)O)ccc5F)cc4F)[nH]c3c2)cc1 587138998 YZVIBIPSNVHVLM-UHFFFAOYSA-N 457.436 6.248 10 1 JKCF Cc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)n1-c1ccc2c(c1)OCO2 587580672 YTKMRKNEABXWKW-RPLLCQBOSA-N 455.466 5.231 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(N3CCCC3)cc2C(F)(F)F)N1 587713318 SMJOOUKOWLZOIC-YUNKPMOVSA-N 457.309 5.831 10 1 JKCF Cc1cc([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1ccc(C(=O)O)cc1 587751632 NFZQAXJNJWGDMI-RKNYENMMSA-N 471.370 5.492 10 1 JKCF Cc1cc(-c2csc(Cc3cn4cc(Cl)cc(Cl)c4n3)n2)c(C)n1-c1ccccc1F 587921835 BRSNBCWKILZJIW-UHFFFAOYSA-N 471.388 6.902 10 1 JKCF Cn1cc(/C=C2/C(=O)Nc3ccccc32)c2cc(Nc3nccc(-c4ccc(O)cc4)n3)ccc21 653836238 QIDFHLVCKQCNOZ-OEAKJJBVSA-N 459.509 5.577 10 1 JKCF Cc1cc2c(C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O 1857651300 UMHZWCFXZIHUEL-UHFFFAOYSA-N 490.508 5.567 10 1 JKCF CC(C)=CCC/C(C)=C/Cc1c(O)c(CC=C(C)C)c(O)c2c(=O)c3cc(O)c(O)cc3oc12 53313135 ZSAZEWMZIUEOKG-LICLKQGHSA-N 464.558 6.513 10 1 JKCF CO[C@@]12C(=O)c3ccccc3C(=O)[C@@H]1C(c1ccccc1)=C2c1ccc(OC(C)=O)c2ncccc12 96934489 PIZRXIRRHVMNJG-FREGXXQWSA-N 475.500 5.165 10 1 JKCF CC(C)(C)OC(=O)N[C@@H](Cc1nc2ccc(Oc3ccc(N)cc3)cc2[nH]1)c1cccc(Cl)c1 587071436 MOGZNXHMSCBPOF-QFIPXVFZSA-N 478.980 6.399 10 1 JKCF CCCOc1cc2nc([C@H]3Nc4ccc(Cl)cc4[C@H]4C=CC[C@H]43)[nH]c2cc1Br 587078136 IMVOPWSGTYENKW-QTCYRWPVSA-N 458.787 6.594 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cc(OC(F)(F)F)c(Cl)cc3[nH]1)[C@@H]1CC=C[C@H]21 587272458 TWZFVPMFXSNMNM-CRTZDJKQSA-N 464.831 6.158 10 1 JKCF Cc1c([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc2n1Cc1ccccc1Cl 587550570 XPUTUHGUPNEOAL-OFSOJUDTSA-N 495.962 7.060 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2cc(Br)ccc2O)(C(C)(C)C)N1 587675893 BEJPKTXWINLGOH-YBTHPKLGSA-N 471.208 5.880 10 1 JKCF Cc1cccc2c1[C@H](C1=C[C@@H]3c4ccccc4N(C)[C@@H]3C=C1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963862859 IOAQLUHQHMLTKN-FNIBFVHZSA-N 486.612 5.771 10 1 JKCF CCC(=C\c1sc2c3ccccc3ccc2[n+]1CC)/C=C1/Sc2cc(C)c(C)cc2N1CC 40404869 ILOBGOMQHCDPQT-UHFFFAOYSA-N 471.715 8.246 10 1 JKCF CCOC(=O)[C@]1(C(C)=O)[C@H](c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2cccc(O)c2)cc1 40899505 COXZFDKDTFUVFN-CSVRKRCMSA-N 472.545 5.326 10 1 JKCF CCCCOC(=O)[C@H]1C[C@@H]2COc3ccc(/N=N/c4ccccc4)cc3[C@@H]2N1Cc1ccccc1 84652151 LMIGOMIFANAZIQ-VFMSLFLNSA-N 469.585 6.770 10 1 JKCF CN(C)c1ccc(/C=C/c2cc(-c3ccccc3F)c(/C=C/c3ccc(N(C)C)cc3)nn2)cc1 95571738 RLBPPDMTTFXKOO-UVLVGVAHSA-N 464.588 6.756 10 1 JKCF Cc1ccc(O)c([C@@]2(CC(=O)c3ccco3)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587828164 MPLQNXWNBANHPE-LFVRLGFBSA-N 458.327 5.246 10 1 JKCF COc1cccc2c3c(cnc12)CCN[C@]3(c1cc(Cl)c(C)cc1O)c1ccccc1Cl 963062439 CVKXJEAKHUSZBO-SANMLTNESA-N 465.380 6.002 10 1 JKCF Cc1cc([C@H]2c3cccc(Br)c3CCN2C)c(C)n1-c1cc(Cl)ccc1Cl 963280799 PCKFUQLUOYYHFA-JOCHJYFZSA-N 464.234 6.741 10 1 JKCF CCOP(=O)(OCC)c1c(-c2ccc(Cl)cc2Cl)oc2c1C(=O)c1ccccc1C2=O 1857592281 JXLCIBYGJRUSSV-UHFFFAOYSA-N 479.252 5.920 10 1 JKCF COc1cc([C@H]2CC(=O)c3c(cc(O)c(CC=C(C)CCC=C(C)C)c3O)O2)cc(O)c1O 2356384552 UKCODVXNYJFPIN-OAQYLSRUSA-N 454.519 5.459 10 1 JKCF O=[N+]([O-])c1ccc(/N=N/c2c3ccccc3c(O)c3c(O)c4ccccc4cc23)c([N+](=O)[O-])c1 27521856 ARJFMAVCIZUCBG-OCEACIFDSA-N 454.398 6.789 10 1 JKCF COc1cc(C[C@H]2c3cc(O)c(O)cc3CCN2Cc2cccc(Cl)c2)cc(OC)c1OC 89455178 YJXWVBJPSCUBJT-NRFANRHFSA-N 469.965 5.119 10 1 JKCF CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1cccc2c(C3C(=O)C(=O)CC(=O)C3=O)c[nH]c12 169717683 ITANJFYHLABGNE-GNUCVDFRSA-N 459.586 5.893 10 1 JKCF O=C(Nc1ccccc1)Nc1nc(Cc2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)cs1 587019646 RZNOCNAPAGYUBI-UHFFFAOYSA-N 479.521 5.030 10 1 JKCF CCCOc1cc2nc([C@@H]3Nc4c(C)cc([N+](=O)[O-])cc4[C@H]4C=CC[C@@H]43)[nH]c2cc1Br 587271937 LREZUKHTGQQKHJ-AYSMAOOMSA-N 483.366 6.157 10 1 JKCF C/C(=C\C[C@]12O[C@@]1(CF)C(=O)c1ccccc1C2=O)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C 33954260 IOBYLHHKZAVEDW-WVEPPDRTSA-N 484.696 8.318 10 1 JKCF Oc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1CN1CCN(c2nccs2)CC1 45300750 GWKZXFCNCDHVIB-UHFFFAOYSA-N 451.983 5.116 10 1 JKCF Cc1ccc(O)c(C2=NN(C(=S)Nc3ccccc3)[C@H](c3ccc(N4CCOCC4)cc3)C2)c1 49034859 BRRPTHIODVDBAQ-VWLOTQADSA-N 472.614 5.085 10 1 JKCF CN1CCC[C@@H]1CCn1c(-c2ccc(N3CCCC3)cc2)nc2c(NCc3ccc(F)cc3)ncnc21 82185594 KTUGMJBTVJHBJA-XMMPIXPASA-N 499.638 5.329 10 1 JKCF O=S(=O)(Nc1cc(Sc2ncn[nH]2)c(O)c2ccccc12)c1ccc(-c2ccc(F)cc2)cc1 84669514 KHLVDETZLFMIDS-UHFFFAOYSA-N 492.557 5.422 10 1 JKCF CC(C)CSc1ccc([N+](=O)[O-])cc1-c1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O 586972194 DUJCETOFRFACHE-UHFFFAOYSA-N 457.511 5.662 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]1)[C@@H]1CC=C[C@@H]21 587271896 KTNFCXNPHCZZLR-FMTVUPSXSA-N 465.382 5.655 10 1 JKCF CCCOc1cc2nc([C@@H]3Nc4c(C)cc([N+](=O)[O-])cc4[C@@H]4C=CC[C@H]43)[nH]c2cc1Br 587271940 LREZUKHTGQQKHJ-DOQJBMMISA-N 483.366 6.157 10 1 JKCF CCCc1c(O)ccc2c1O[C@]1(CCCc3c1cc(C)n3-c1cccc(C(F)(F)F)c1)CC2=O 587463921 DLFJQMDVPBHMRN-AREMUKBSSA-N 469.503 6.660 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cc(Cl)cc(Br)c2O)N1 587676580 HOKOGZQPCHVQBL-QPFGOUBPSA-N 463.572 5.507 10 1 JKCF CCCn1c2ccc(NC(=O)c3cccs3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3 36338927 LTODPVHJLQHTAF-UHFFFAOYSA-N 495.608 5.261 10 1 JKCF CC(C)c1cc(N2CCCC2)ccc1CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1 205143144 ULNPUBZDKRGQAV-UHFFFAOYSA-N 481.481 5.158 10 1 JKCF Cc1cccc(N2C(=O)/C(=C/c3ccc(OCc4ccc(C(=O)O)cc4)cc3)SC2=S)c1 473153257 ZNQNAAWOJMNAQC-HMAPJEAMSA-N 461.564 5.678 10 1 JKCF O=C1c2ccccc2C(=O)c2c1ccc1nc(/C=C(\CCc3ccc(Cl)cc3)c3ccccc3)[nH]c21 587074168 UETQGZXRWZLZKC-DYTRJAOYSA-N 488.974 7.165 10 1 JKCF CCCc1c(O)ccc2c1O[C@H](c1cc(C)n(-c3ccc(Cl)c(C(F)(F)F)c3)c1C)CC2=O 587461390 MMZKJBHHYGFPEC-QHCPKHFHSA-N 477.910 7.131 10 1 JKCF CNc1cccc2c1C(=O)c1ccccc1[C@@]21N[C@H](C)Cc2cc(Br)c(F)cc21 587743218 NVLLLOCHSTVPOK-YEBMWUKDSA-N 451.339 5.000 10 1 JKCF COc1cc(O)c2c(c1)OC=C(c1ccc(O)cc1)[C@]21c2cc(OC)ccc2CCN1C(C)C 962092366 QPOGJRBETIQUTL-MUUNZHRXSA-N 459.542 5.059 10 1 JKCF COc1ccc(OC)c2sc(N3C(=O)/C(=C/c4ccc(N(C)C)cc4)N=C3c3ccccc3)nc12 1089797 NGWMAPOKKPWLIJ-SILNSSARSA-N 484.581 5.214 10 1 JKCF C[C@]1(c2ccc(C(=O)C(=O)c3ccccc3)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587354154 NHJCNEIARQXCGZ-FREGXXQWSA-N 480.491 5.871 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](/C=C/c2ccc(N(C)C)cc2)(c2ccccc2O)N1 587754832 LDPBCXSHKZYDOB-DRSKAMAASA-N 481.409 5.851 10 1 JKCF COc1ccc(-c2cc3c(n2-c2ccc(Oc4ccc5c(c4)CCC5)c(F)c2)CC(C)(C)CC3=O)cc1 587944450 FFCXHJADMYLOOJ-UHFFFAOYSA-N 495.594 7.728 10 1 JKCF CCOc1ccc(Oc2ccc(OC(=O)CSc3nnc(-c4ccc(O)c(O)c4)o3)cc2)cc1 1857746335 CAFKEBXACNHLQR-UHFFFAOYSA-N 480.498 5.037 10 1 JKCF COc1cc(C=C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)c2ccccc2c1OC 1611751 SJDWDKDOVMYBAH-UHFFFAOYSA-N 452.598 6.578 10 1 JKCF CCCc1cc2c(cc1C)[C@@]1(NN=C(c3ccc(OC)cc3)S1)C(=O)N2Cc1ccccc1 28824778 ZAMIHOYHZXTQJV-MHZLTWQESA-N 457.599 5.354 10 1 JKCF CN(C)c1ccc([C@H](Nc2nc3c(Cl)cccc3s2)c2c(O)ccc3ccccc23)cc1 169352041 UWRQINYTPXKUAV-DEOSSOPVSA-N 460.002 7.076 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cc(C(F)(F)F)c(Br)cc3[nH]1)[C@@H]1CC=C[C@H]21 587271510 DQHQMACGTPOXCH-CRTZDJKQSA-N 493.283 6.387 10 1 JKCF CC(C)Nc1ccc(NC(C)C)c2c1C(=O)c1ccccc1[C@]21CC(=O)c2ccc3c(c2O1)CCCC3 587512715 OOLNZDOSBBDDHY-JGCGQSQUSA-N 494.635 6.659 10 1 JKCF Cc1cc(C=O)c(C)n1-c1cccc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587578919 SIKJXLFZCQIMFN-LEAFIULHSA-N 453.494 5.489 10 1 JKCF CC(=O)Nc1ccc(-n2c(C)cc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2C)cc1 587580535 YNZAJUYTYUMMEP-NAKRPHOHSA-N 468.509 5.461 10 1 JKCF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@]2(c1ccccc1)c1ccc(O)cc1O 963852255 BYFWVOFZJIIAJY-ONOMSOESSA-N 489.568 5.335 10 1 JKCF COc1ccc(C2=NN(c3nc(-c4cccc(OC)c4)cs3)[C@@H](c3ccccc3O)C2)cc1 1857559843 YXIDXDBEDUDUOU-XMMPIXPASA-N 457.555 5.889 10 1 JKCF c1ccc2c(NCCCCCCCNc3c4ccccc4nc4ccccc34)c3ccccc3nc2c1 5437432 XBGQVMBAFVJLKU-UHFFFAOYSA-N 484.647 8.564 10 1 JKCF CC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cc3c(cc1I)OCO3)N2 45254458 OSFYLANTAARCNY-HKZYLEAXSA-N 459.283 5.049 10 1 JKCF O=C1C[C@@H](c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@@H](c2ccc(-c3ccc(O)cc3)cc2)C1 45260518 QIKHPTDGSQQKIH-URLMMPGGSA-N 472.540 6.355 10 1 JKCF Cc1ccc2ccc(CNCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c(O)c2n1 53243663 IZZHTYDRJVXGRG-UHFFFAOYSA-N 482.672 6.828 10 1 JKCF c1ccc(CCn2c(-c3ccc(N4CCCC4)cc3)nc3c(NCc4cccs4)ncnc32)nc1 82190200 HLUKLFBAZOWVIH-UHFFFAOYSA-N 481.629 5.405 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](Cc2ccc(F)cc2)(c2ccc(O)cc2O)N1 587730354 FMAUTPQNQPITRP-ZAMGYDSWSA-N 460.318 5.159 10 1 JKCF CNc1ccc(NC)c2c1C(=O)c1ccccc1[C@@]21N[C@H](C)Cc2ccc(F)c(Br)c21 587744730 SPRBMVVLKDJUQS-SHZVTRLKSA-N 480.381 5.042 10 1 JKCF COc1ccc(C2=NN(c3nc(-c4ccc(C(F)(F)F)cc4)cs3)[C@H](c3ccccc3O)C2)cc1 1857604965 WRZJFOHDAJHTEI-QHCPKHFHSA-N 495.526 6.899 10 1 JKCF COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CCc5c(cc(O)c(O)c5C)[C@]4(C)CC[C@]3(C)[C@H]2C1 2356702494 GAPWCQHXCIXKLV-SGJMPPRQSA-N 466.662 6.732 10 1 JKCF CCc1nc2c(C)cc(C)nc2n1Cc1ccc(N(C)[C@H](C(=O)O)c2cc(F)ccc2F)cc1 13732541 YRGPNLQAYCXLSM-DEOSSOPVSA-N 464.516 5.199 10 1 JKCF O=C1/C(=C/c2ccccc2[N+](=O)[O-])SC(=S)N1CCCNc1ccnc2cc(Cl)ccc12 95587732 SBEIQUIFLFXQPU-NDENLUEZSA-N 484.990 5.500 10 1 JKCF COC(=O)c1ccccc1-n1c(C)cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C 587752055 PVIHHESGSCPWDP-NPMABZOXSA-N 471.370 5.406 10 1 JKCF CCC(C)(C)c1cc(C(C)=O)c(O)c([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587819483 AHNNFPJZBXPSNY-RZFZLAGVSA-N 462.403 5.982 10 1 JKCF CC[C@@H]1CN2CCc3cc(OC)c(OC)c(O)c3[C@@H]2C[C@@H]1C[C@H]1NCCc2c1[nH]c1ccccc21 2356745315 RODNUEHZDGMZOD-KAOJSAQUSA-N 475.633 5.113 10 1 JKCF Oc1ccc(Br)cc1[C@@H]1C=C(c2ccc3c(c2)OCO3)N[C@@H](c2ccc(Cl)cc2)N1 2934323 PVDZFCAGVSMZOV-WMZHIEFXSA-N 485.765 5.511 10 1 JKCF NCc1ccc(-c2ccc(C(=O)N3N=C(c4cccnc4)C[C@@H]3c3c(O)cccc3F)s2)cc1 71341620 ZJALCVRKJKBJOP-OAQYLSRUSA-N 472.545 5.105 10 1 JKCF CO[C@@]12C=C(c3ccc(OC(=O)OC(C)(C)C)c4ncccc34)[C@@H]1C(=O)c1ccccc1C2=O 96934681 FIOIFWUZVYWROK-ZBLYBZFDSA-N 457.482 5.026 10 1 JKCF Nc1c(C(=O)c2cc3ccccc3oc2=O)sc(Nc2ccccc2)c1-c1nc2ccccc2[nH]1 103277845 VCCVAAMSQVTWHM-UHFFFAOYSA-N 478.533 5.955 10 1 JKCF C/C(=C\[C@H](O)[C@]12O[C@]1(C)C(=O)c1ccccc1C2=O)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C 253712347 ZOTFPQWWPINASM-GUJONXLCSA-N 482.705 7.340 10 1 JKCF Nc1ccc(Oc2ccc3nc(Cc4csc(NC(=O)Nc5ccccc5)n4)[nH]c3c2)cc1 587019404 LIWVKZYIZIMMHR-UHFFFAOYSA-N 456.531 5.629 10 1 JKCF Cc1cc(C=O)c(C)n1-c1cccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1 587342054 LHZUCCWDASZNRW-YTMVLYRLSA-N 469.512 6.026 10 1 JKCF CCN(CC)c1ccc(N=Nc2ccc([C@]3(C)CC(=O)c4ccc5c(c4O3)CCCC5)cc2)cc1 587503130 HGZYERWZJNNZGC-PMERELPUSA-N 467.613 7.708 10 1 JKCF COc1ccc([C@H](Nc2cc(Cl)c(Cl)cn2)c2ccc3cccnc3c2O)cc1OC 203771900 VPXBDNVUYCFBMU-NRFANRHFSA-N 456.329 5.861 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1cc(Cl)ccc1Oc1cc(O)cc(O)c12 587698854 ORMIEWQFWTZLFO-MLMJSJRWSA-N 476.729 5.585 10 1 JKCF Cc1cccc(Cn2c(C)c([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c3ccccc32)c1 587753848 JZBGSWCRXMCSKL-XGCWNURASA-N 477.421 6.832 10 1 JKCF CC(C)=CCCC(C)=CCc1c(O)c(O)cc2c(=O)c3c(O)c(CC=C(C)C)c(O)cc3oc12 2356446766 QRQRZDHZRAXLKZ-UHFFFAOYSA-N 464.558 6.513 10 1 JKCF CC1(CC(=O)c2ccc(F)cc2F)C(=O)N(c2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C1=O 28520905 VGNXKLSJMRNWSC-UHFFFAOYSA-N 489.305 5.846 10 1 JKCF COc1ccc([C@@H](Nc2cc(Cl)c(Cl)cn2)c2ccc3cccnc3c2O)cc1OC 203771906 VPXBDNVUYCFBMU-OAQYLSRUSA-N 456.329 5.861 10 1 JKCF Cc1ccc(NC(=O)Cn2c(O)c(N=NC(=O)c3cc4ccccc4cc3O)c3ccccc32)cc1 253978780 GBBPNMGSLZKXTF-UHFFFAOYSA-N 478.508 6.077 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cccc(I)c3[nH]1)[C@H]1CC=C[C@@H]21 587275281 BACAZMXUFLTOHZ-VBHSOAQHSA-N 472.286 5.211 10 1 JKCF COc1cccc(-c2cc(-c3ccc4c(c3)[C@@H]3C=CC[C@H]3[C@@H](C(=O)O)N4)nc3c2oc2ccccc23)c1 587362788 KEKFGESEEAOJOA-RLCGNTSFSA-N 488.543 6.862 10 1 JKCF CCN(CCCOc1cc(O)c2c(=O)c3ccccc3sc2c1)Cc1ccc(N(C)C)cc1 1772650980 RESWMTFMCXVNAJ-UHFFFAOYSA-N 462.615 5.477 10 1 JKCF COc1ccccc1NC(=S)N1N=C(c2c(O)ccc3ccccc23)C[C@@H]1c1ccccc1OC 1857617024 JKZSWFHLIKEAKI-HSZRJFAPSA-N 483.593 6.111 10 1 JKCF CC(C)=CCCC(C)=CCc1c([C@@H]2CC(=O)c3c(cc(O)c(CC=C(C)C)c3O)O2)ccc(O)c1O 2356688963 SZHDIKOQLFZADP-SANMLTNESA-N 492.612 6.959 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cc(Br)cc(C(F)(F)F)c3[nH]1)[C@H]1CC=C[C@H]21 587271589 HDRUJGSKWOHWET-LXIYXOSZSA-N 493.283 6.387 10 1 JKCF COc1cccc(-c2cc(-c3ccc(C(=O)C(=O)c4ccccc4)cc3)nc3c2oc2ccccc23)c1 587364542 DGXOOTFIRHVDDG-UHFFFAOYSA-N 483.523 7.389 10 1 JKCF COC(=O)c1cccc(-c2cccc([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c2O)c1 587806620 KFNYDFCITZLJJH-MCMMXHMISA-N 470.338 5.371 10 1 JKCF CCN(Cc1cc(-c2ccc([C@H](C)C(=O)OC)cc2F)ccc1O)Cc1ccccc1N(C)C 1857613852 GTSVCEZGJNJDCJ-IBGZPJMESA-N 464.581 5.563 10 1 JKCF CC(=CC[C@@H]1C(=O)c2ccccc2C(=O)[C@]1(C)O)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C 2356645192 IGFQNNFYQDCUDR-LRIPFEFESA-N 468.722 8.208 10 1 JKCF COc1ccc(OC)c2sc(N3C(=O)/C(=C/c4ccc(SC)cc4)N=C3c3ccccc3)nc12 6019444 MQHLQSLVPPXQHH-CYVLTUHYSA-N 487.606 5.870 10 1 JKCF O=C1C(Cc2cccc(C(F)(F)F)c2)C(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1 28521071 OBYFNBGQXLBDCA-UHFFFAOYSA-N 479.285 6.166 10 1 JKCF O=C(O)[C@@H](Cc1ccccc1)N1C(=O)/C(=C/c2cccc(Oc3ccc(Cl)cc3)c2)SC1=S 96923612 LWUFTFQHOBKBLL-JHRFGPFWSA-N 496.009 6.029 10 1 JKCF CCCCN(CCCC)c1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(O)c1 587738451 AMHBIUPEKKNUSR-UPCLLVRISA-N 463.435 6.324 10 1 JKCF Cc1cccc(Cn2c(C)c([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c3ccccc32)c1 587753847 JZBGSWCRXMCSKL-SOKVYYICSA-N 477.421 6.832 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C(c3ccccc3)Oc3cc(O)cc(O)c32)N1 587840259 XLMVJBZCPFAKBZ-RKNYENMMSA-N 468.322 5.211 10 1 JKCF Cc1cc(-c2csc(CCCN3C(=O)c4ccccc4C3=O)n2)c(C)n1-c1ccccc1F 587922973 ZPOBMYMQGHQFEJ-UHFFFAOYSA-N 459.546 5.586 10 1 JKCF COC(=O)c1ccc(-n2c(-c3ccc(OC)cc3)cc3c2CC(C)(C)CC3=O)c(O[C@@H]2CCOC2)c1 587925660 SIGIZGYBAUUQIS-OAQYLSRUSA-N 489.568 5.262 10 1 JKCF COc1ccc([C@]2(c3ccc(C)cc3)N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)c(O)c1 962924205 NXZZWMNSDQIZLQ-FIBWVYCGSA-N 497.547 5.098 10 1 JKCF COC(=O)c1c(OCCN2CCCCC2)c2ccccc2c2oc3c(c12)C(=O)c1ccccc1C3=O 28568271 KSKXCLMAVSEKHS-UHFFFAOYSA-N 483.520 5.013 10 1 JKCF CCCc1c(O)ccc2c1O[C@H](c1cc(C)n(-c3cc(C(F)(F)F)ccc3Cl)c1C)CC2=O 587464721 WRBIVYHVLRGRLW-QHCPKHFHSA-N 477.910 7.131 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(N3CCCC3)cc2C(F)(F)F)N1 587709689 CENKPLTWFGNPGP-FKIZINRSSA-N 457.309 5.831 10 1 JKCF Cc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1cccc([N+](=O)[O-])c1 587748452 UTMCPSBKTNMXDU-IPQOISQHSA-N 458.331 5.528 10 1 JKCF CCCN1[C@@H](C)Cc2ccccc2[C@@]1(Cc1ccccc1Cl)c1c(O)cc(OC)cc1OC 963238944 IDTHOFKOXYZXLM-VKGTZQKMSA-N 466.021 6.206 10 1 JKCF CCCCC[C@H](O)C[C@H](CCc1cc(CN2CCCC2=O)c(O)c(OC2CCCC2)c1)OC(C)=O 2356360032 XLUUSWCDRNBSFS-ZCYQVOJMSA-N 489.653 5.032 10 1 JKCF Cc1cc(S[C@H]2C(=O)C[C@@](CCc3ccc(N)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO 169684855 YDZPKVMVMXBCHP-LSYYVWMOSA-N 483.674 5.371 10 1 JKCF Cc1nc2ccc(OC(F)(F)F)cc2cc1-c1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O 587121827 MRORQRDJBVHXPL-UHFFFAOYSA-N 473.410 5.761 10 1 JKCF COc1cccc2cc3c(nc12)[C@]1(C=CC2(Nc4cccc5cccc(c45)N2)c2cccc(N)c21)NCC3 963046519 KAFKOLZPWUSRPK-WJOKGBTCSA-N 497.602 5.628 10 1 JKCF COc1cccc2cc3c(nc12)[C@@H](c1ccc(OCc2cccc(C(F)(F)F)c2)cc1O)NCC3 963050795 DDLALDOXVDRUDF-AREMUKBSSA-N 480.486 5.782 10 1 JKCF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@H]2c1cc2c3c(c1O)CCCN3CCC2 963863574 ZMXUHNHWDLTYHX-IBVKSMDESA-N 492.616 5.125 10 1 JKCF O=C1Nc2ccccc2/C1=C/c1cccn1CCCCCCn1c2ccccc2c(=O)c2ccccc21 1857610722 HWCADVFGDWVOTL-QYQHSDTDSA-N 487.603 6.710 10 1 JKCF CCCCCC[C@@]1(C)NC(c2ccc3c(c2)OCO3)=C[C@H](c2cc(Br)ccc2O)N1 2935197 DQXXXVXOKIJOAB-YKSBVNFPSA-N 473.411 5.845 10 1 JKCF O=C(O)Cc1ccc(NC(=O)Nc2ccc(Nc3c4ccccc4nc4ccccc34)cc2)cc1 26849552 KTXAKUYLLOFIGE-UHFFFAOYSA-N 462.509 6.403 10 1 JKCF COC(=O)c1ccc(-c2cc(N3CCC[C@H](C)C3)c3noc4c3c2C(=O)c2ccccc2-4)cc1 95563365 CGUKFIIIWOYBCV-INIZCTEOSA-N 452.510 5.729 10 1 JKCF C/C(=C\C[C@@]12O[C@@]1(C)C(=O)c1ccccc1C2=O)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C 100084131 KUTXFBIHPWIDJQ-VNRAHLGSSA-N 466.706 8.369 10 1 JKCF endogenous,in-man Cc1ccc([C@]2(c3cc(O)c(O)c([N+](=O)[O-])c3)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587744287 GTYZCOMQGDBSDJ-JCQPUDPBSA-N 487.325 5.042 10 1 JKCF CCCCc1cc(=O)oc2c(C)c(O)c([C@@]3(C)N[C@H](C)Cc4cc(Br)c(F)cc43)cc12 587837292 FMRJGQIKNKQQKR-SHZVTRLKSA-N 488.397 5.849 10 1 JKCF CN(C)c1ccc(CNC(=O)c2ccccc2Nc2ccc3c(/C=C/c4ccccn4)[nH]nc3c2)cc1 1772574532 UKZZJIHPMHIWEC-GHRIWEEISA-N 488.595 5.868 10 1 JKCF CCc1ccc(S(=O)(=O)Nc2ccc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)cc1 13879110 REBAPJFKOYTSMA-UHFFFAOYSA-N 455.919 5.182 10 3 JKCF CC1(C)CCC[C@]1(C)c1cc(CCc2cc(O)c(O)c([C@@]3(C)CCCC3(C)C)c2)cc(O)c1O 14587385 MYECOVYBJKADOX-LOYHVIPDSA-N 466.662 7.230 10 1 JKCF biogenic Fc1cccc(CCNc2ncnc3c2nc(-c2ccc(N4CCCC4)cc2)n3C[C@H]2CCCO2)c1 82179527 KVZBAAFGYVQPPO-XMMPIXPASA-N 486.595 5.066 10 1 JKCF CO[C@]12C(=O)c3ccccc3C(=O)[C@@H]1C(c1ccccc1)=C2c1ccc(OC(C)=O)c2ncccc12 96934488 PIZRXIRRHVMNJG-YZNIXAGQSA-N 475.500 5.165 10 1 JKCF CC1(C)[C@H](/C=C(\Cl)c2ccc(Cl)cc2)[C@@H]1c1nc2ccc(Oc3ccc(N)cc3)cc2[nH]1 587069828 FNXKCVCZVCZFQG-SCLAQIMUSA-N 464.396 7.610 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(OCc3ccccc3)cc2O)N1 587799165 ANZXMASNUORGLM-MYYSRTQBSA-N 456.355 5.671 10 1 JKCF Cc1cc(OCC(=O)N=Nc2c(O)[nH]c3ccc(Br)cc23)c(C(C)C)cc1Cl 617960063 MXHFARARFFKVAO-UHFFFAOYSA-N 464.747 6.411 10 1 JKCF CC(C)=CCCC(C)=CCc1c([C@@H]2CC(=O)c3c(O)cc(O)c(CC=C(C)C)c3O2)ccc(O)c1O 2356652703 MVBGKHSZTFWQIQ-MHZLTWQESA-N 492.612 6.959 10 1 JKCF CN1c2ccccc2C(=O)N2CCc3c(n(C(=O)c4ccc(Cl)cc4Cl)c4ccccc34)[C@H]21 64453583 QOOLXKNUAFJGLD-DEOSSOPVSA-N 476.363 5.784 10 1 JKCF CSc1ccc(/C=C2/C(C)=C(CC(=O)NCc3ccc(N(C)C)cc3)c3cc(F)ccc32)cc1 144055033 YFERLLWNODQCPK-YSMPRRRNSA-N 472.629 6.648 10 1 JKCF O=S(=O)(NCC/C=C1/c2ccccc2Sc2ccc(Cl)cc21)c1ccc(Cl)cc1 473112641 CZRXCASZGULTKE-DVZOWYKESA-N 462.423 6.258 10 1 JKCF CCCc1c(O)ccc2c1O[C@]1(CC[C@H]3[C@@H]4CC[C@H]5C(=O)C(=O)CC[C@]5(C)[C@H]4CC[C@@]31C)CC2=O 587480416 KDUITJAULHLKPW-KHBAQQCOSA-N 478.629 5.840 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)c2ccc(F)cc2)(c2ccccc2O)N1 587727109 ALBCTHVSYYZKJF-SHACYNPGSA-N 472.329 5.484 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@@H]3C(C)(C)CCC[C@]3(C)c3cc(O)c(O)cc32)N1 587830681 FLZQOBSDXJQVRH-MPSCJUIMSA-N 488.441 6.265 10 1 JKCF COc1cc(O)c2c(c1)OC(c1ccccc1)=C[C@]21c2cccc(Br)c2CCN1C 963289097 JLDRZEQJACCHKT-VWLOTQADSA-N 464.359 5.328 10 1 JKCF CCc1nc2ccc(C(=O)NCCc3c[nH]c4ccccc34)cn2c1N(C)Cc1ccc(N(C)C)cc1 61906300 ATMDKGKWBGOXPV-UHFFFAOYSA-N 494.643 5.053 10 3 JKCF O=C(O)c1ccc(/C=C2\SC(=S)N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2=O)cc1 40406584 YEYBZZKVFPGXIA-RZNTYIFUSA-N 477.407 5.828 10 1 JKCF COc1cc(C2=N[C@H](N)OC(c3ccc(Nc4c5ccccc5nc5ccccc45)cc3)=C2)ccc1O 84688611 IAELPEBEQLVZBS-PMERELPUSA-N 488.547 5.949 10 1 JKCF CCC[C@H](NC(=O)c1cc2ccccc2s1)c1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O 587035039 NAGHVUNIDYXEFK-FQEVSTJZSA-N 479.561 5.824 10 1 JKCF Nc1ccc(Oc2ccc3nc(CCc4nnc(-c5cc(F)ccc5Br)o4)[nH]c3c2)cc1 587158371 XCEVRIOWVQYTIO-UHFFFAOYSA-N 494.324 5.674 10 1 JKCF COc1ccccc1C[C@]1(c2ccc(O)cc2O)N[C@@H](C)Cc2ccc(F)c(Br)c21 587807070 JSLMQWLHRLCRJS-LFPIHBKWSA-N 472.354 5.029 10 1 JKCF COc1ccc(C[C@]2(c3ccc(O)cc3O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587811202 VWPOHSMPEDIALY-JBEBIEQOSA-N 472.354 5.029 10 1 JKCF Cc1cccc(C(=O)C[C@@]2(c3ccc(C)cc3O)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587824332 ZRZOSLJABHDRLK-QLXKLKPCSA-N 482.393 5.961 10 1 JKCF CCOc1ccc(-n2c(C)cc([C@H]3N[C@@H](CC)Cc4c3[nH]c3ccccc43)c2C)cc1OCC 962943415 GWCVDSQRIZGYOQ-WTYVLRPYSA-N 457.618 6.387 10 1 JKCF CC(C)c1cccc(C(C)C)c1NC(=O)NC[C@H](NCc1ccc(N(C)C)cc1)c1ccccc1 1887700 ARQJRBOKOVYIDP-NDEPHWFRSA-N 472.677 6.652 10 1 JKCF COC(=O)[C@@]1(C)C[C@@H]2[C@@](C)(CC[C@]3(C)[C@@H]4CC(=O)c5c(cc(O)c(O)c5C)[C@]4(C)CC[C@@]23C)CC1=O 66113389 IWTGNLXWDMHZOI-KXMJRMFNSA-N 496.644 5.631 10 1 JKCF CC(C)CCC[C@@H](C)CCC[C@H](C)CCC[C@@H](C)CC[C@@]12O[C@@]1(C)C(=O)c1ccccc1C2=O 169310571 SIMSLAZXHHEKKY-ZKMGJTLZSA-N 468.722 8.449 10 1 JKCF Nc1ccc(Oc2ccc3nc(CCC[S@@](=O)c4ccc(Br)cc4)[nH]c3c2)cc1 586961872 YOLLMJUGHMAKQV-GDLZYMKVSA-N 470.392 5.440 10 1 JKCF Cc1cnc(SC[C@]2(c3cccs3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)s1 587371372 CFOPSZNHENTVNQ-ZJSXRUAMSA-N 483.611 6.404 10 1 JKCF Cc1ccc([C@@]2(CC(=O)c3ccco3)N[C@H](C)Cc3ccc(F)c(Br)c32)c(O)c1 587831450 WUONQTWYDMJTBH-QKFKETGDSA-N 458.327 5.246 10 1 JKCF CC(C)Oc1cc(-n2c(-c3ccc(F)cc3)cc3c2CC(C)(C)CC3=O)c(Cl)cc1Cl 587943394 ZCVNQYPMAXSVRU-UHFFFAOYSA-N 460.376 7.533 10 1 JKCF O=C(O)CN1C(=O)/C(=C/c2ccc3c(c2)c2ccccc2n3Cc2ccccc2F)SC1=S 1857758011 HBAGTDDKZIVNKJ-UUYOSTAYSA-N 476.554 5.268 10 1 JKCF CO[C@@]12C=C(c3ccc(OC(=O)OC(C)(C)C)c4ncccc34)[C@H]1C(=O)c1ccccc1C2=O 96934679 FIOIFWUZVYWROK-IDISGSTGSA-N 457.482 5.026 10 1 JKCF COc1ccc(C(=O)c2ccccc2-c2nc3ccc(Oc4ccc(N)cc4)cc3[nH]2)cc1F 587143633 CAAFQTJQDUNESS-UHFFFAOYSA-N 453.473 5.983 10 1 JKCF Cc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1ccc(C(C)C)cc1 587751636 NGYFXERYXUNOOY-BZQUYTCOSA-N 455.415 6.743 10 1 JKCF COc1cc(/C=C\c2nc3cccc(C(=O)Nc4ccc(C(F)(F)F)cc4)c3[nH]2)cc(O)c1O 587784568 ANEIUDSTRCKHEY-YHYXMXQVSA-N 469.419 5.424 10 1 JKCF C[C@@]1(CC(=O)Nc2ccc(N=Nc3ccccc3)cc2)c2ccsc2CCN1Cc1ccco1 962699785 APRNKQGBTSTUDQ-HHHXNRCGSA-N 470.598 7.059 10 1 JKCF COc1ccc([C@@]2(c3ccc(C)cc3)N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)c(O)c1 962924203 NXZZWMNSDQIZLQ-BHBYDHKZSA-N 497.547 5.098 10 1 JKCF Cc1cc(OC[C@@]2(c3ccc(O)cc3O)c3ccsc3CCN2Cc2cccnc2)ccc1Cl 962999953 STVGOZZYFWWLQE-HHHXNRCGSA-N 493.028 5.897 10 1 JKCF Cc1c(CNC2CCC(NC(=N)N)CC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 1857560397 CUWSRQQBDQUPIR-UHFFFAOYSA-N 470.448 5.643 10 1 JKCF COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2cccc(Cl)c2)cc1 95598544 QHQGCTPTNFXIAE-HDICACEKSA-N 486.037 5.003 10 1 JKCF C/C(=C\[C@H](O)[C@]12O[C@]1(C)C(=O)c1ccccc1C2=O)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C 253712358 ZOTFPQWWPINASM-NIRVDAHCSA-N 482.705 7.340 10 1 JKCF Nc1ccc(Oc2ccc3nc(/C=C\c4cccc(I)c4)[nH]c3c2)cc1 587183737 HZDNRIBYTXHCAM-WCIBSUBMSA-N 453.283 5.712 10 1 JKCF CC(C)[C@@H](c1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O)N(C)C(=O)OCc1ccccc1 587199159 XTFYWLCRWOTMNO-DEOSSOPVSA-N 467.525 5.304 10 1 JKCF Cc1cc(O)c([C@@]2(c3ccccc3Cl)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1Cl 587692089 JOMOIJJPTSAOTF-ZLOXQWCVSA-N 495.219 6.735 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@](/C=C/c2ccc(N(C)C)cc2)(c2ccccc2O)N1 587754838 LDPBCXSHKZYDOB-LVUJMWSFSA-N 481.409 5.851 10 1 JKCF COc1cc(O)cc(O)c1[C@]1(/C=C/c2ccccc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587809204 RUMSZVLHRPEPMP-FCYMUGNBSA-N 484.365 5.499 10 1 JKCF COc1ccc(-n2nc(/C=C/c3ccc(N(C)C)cc3)cc2/C=C/c2ccc(N(C)C)cc2)cc1 653727910 KLPCRRMSBMDOEO-IRWMSUPXSA-N 464.613 6.354 10 1 JKCF C[C@H](/N=N/c1nc2ccc(Br)cc2s1)c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1 169730147 NRGAOYXXLUBYQS-ATUOHFMOSA-N 490.766 7.515 10 1 JKCF O=C1c2ccccc2C(=O)c2c1cc(Sc1cccc(Br)c1)c1nsnc21 222936344 ZURJAZDYIZESED-UHFFFAOYSA-N 453.342 5.380 10 1 JKCF CCCCOc1cc2nc([C@@H]3Nc4c(C)cc([N+](=O)[O-])cc4[C@@H]4C=CC[C@@H]43)[nH]c2cc1Br 587272014 NCRFLIKXUMXEEM-VBURHUQHSA-N 497.393 6.547 10 1 JKCF Cc1cc(-n2c(C)cc([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c2C)ccc1Br 587505116 UVBNQBDCOOCILH-RUZDIDTESA-N 464.403 6.750 10 1 JKCF Cc1cccc2c1Oc1cc(O)cc(O)c1[C@@]21N[C@H](C)Cc2cc(Br)c(F)cc21 587843826 USRYEOKADUUWOR-SFDCACGMSA-N 456.311 5.240 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc(-c4ccccc4NC(=O)c4ccco4)n3)c2C)c1 587924136 HKGHBZZIVGMMGO-UHFFFAOYSA-N 485.634 7.452 10 1 JKCF O=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1CC[C@H](c1ccc(F)cc1)c1ccco1 587946847 ZGGNXXVJTOFCPY-HSZRJFAPSA-N 451.925 6.780 10 1 JKCF Nc1c(/N=N/c2ccc(-c3cc(Cl)ccc3O)nc2)cc(S(=O)(=O)O)c2ccccc12 1772573445 JTPGLBCHHDQUQM-OCEACIFDSA-N 454.895 5.505 10 1 JKCF CCOc1ccc(Oc2ccc(-c3cnc(-c4cc(O)c(O)c(Br)c4)o3)cc2)cc1 1857572501 PUDLNZRUKBMEEM-UHFFFAOYSA-N 468.303 6.373 10 1 JKCF CC(C)=CCc1c(O)c(O)c2oc3c4c(cc(O)c3c(=O)c2c1CC=C(C)C)OC(C)(C)C=C4 1857762865 VRIXFROIMIBLJZ-UHFFFAOYSA-N 462.542 6.265 10 1 JKCF O=C(O)c1cccc(-c2ccc(/C=C3\SC(=S)N(c4cccc(C(F)(F)F)c4)C3=O)o2)c1F 66099414 DHVQDAYCRGLZDD-YVLHZVERSA-N 493.459 6.209 10 1 JKCF COc1c(O)c(O)cc2c1C=C[C@@H]1[C@@H]2O[C@H]2C[C@H](c3ccc(O)c(CCC(C)C)c3)CC[C@H]2[C@H]1O 85596386 BNXFJJIGAIDAHS-KTJWPRBFSA-N 480.601 5.428 10 1 JKCF biogenic,in-vitro Nc1ccc(Oc2ccc3[nH]c(-c4ccc(COc5cccc(Cl)c5Cl)o4)nc3c2)cc1 587055287 FZTYETNTNBPRTR-UHFFFAOYSA-N 466.324 7.083 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cc(Cl)cc(Br)c2O)N1 587676646 HYTXBUFXRDDSKQ-CQLKUDPESA-N 463.572 5.507 10 1 JKCF Oc1ccc2c(c1)[C@]1(CCCc3c1cc(-c1ccccc1)n3-c1ccc(Br)cc1)NCC2 963344113 YSKYTGRHIUTENC-NDEPHWFRSA-N 485.425 6.338 10 1 JKCF COc1ccccc1[C@H]1CC(c2ccc3ccccc3c2O)=NN1C(=S)Nc1ccccc1 1857534494 KGNPTRQOBDTUNV-XMMPIXPASA-N 453.567 6.102 10 1 JKCF CC1(C)C(=O)CC[C@@]2(C)[C@@H]1CC[C@@]13C=C(COC(=O)C=Cc4ccc(O)c(O)c4)[C@@H](CC[C@@H]12)C3 2356600050 XIQQBVLJVNOJJU-REIPKKFNSA-N 464.602 5.802 10 1 JKCF COc1cccc(NS(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@@H]2[C@H](c2ccc(C(=O)O)cc2)N3)c1 6088774 SOAFFYNTNJRBTG-HWBMXIPRSA-N 476.554 5.021 10 1 JKCF Cc1cc(N(C)CCN(C)C)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12 13671937 RVSLLQIPFFIMSB-KPKJPENVSA-N 472.511 5.092 10 1 JKCF CC(/C=C(\NC(=O)c1ccccc1)C(=O)/N=N/c1c(O)[nH]c2ccc(C)cc12)=C\c1ccccc1 15974586 WTNLEHQIGQPAKG-GUPCDVRASA-N 464.525 6.210 10 1 JKCF Cc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)c3ncco3)cc2)cn1 113625520 BEEBVQCHEBDNID-UHFFFAOYSA-N 495.988 5.389 10 1 JKCF Nc1c(/N=N/c2ccc(-c3cccc(-c4ccccc4)c3)nc2)cc(S(=O)(=O)O)c2ccccc12 223755957 YKFICWDGGVNFQE-NVQSTNCTSA-N 480.549 6.813 10 1 JKCF O=C(Nc1cccc(-c2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)c1)c1ccc(F)cc1 587164329 RZEVFMKFYBJWKF-UHFFFAOYSA-N 461.452 5.397 10 1 JKCF O=C1c2ccc(O)cc2O[C@@](c2ccc(Cl)cc2)(c2ccc(O)c(O)c2)[C@@H]1c1ccc(F)cc1 587332791 RZHUCQJOHLDDAL-VPUSJEBWSA-N 476.887 5.899 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cc(Br)cc(Cl)c2O)N1 587677201 HJBUYIQUVRRVBZ-CQLKUDPESA-N 463.572 5.507 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2cc(Cl)ccc2O)(c2ccccc2Cl)N1 587695345 JAXDVJDDQFOIOV-VERVWZFWSA-N 481.192 6.427 10 1 JKCF Cc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1ccc2c(c1)OCCO2 587751281 LWPPKUXGAHEJDG-RKNYENMMSA-N 471.370 5.391 10 1 JKCF COc1ccc([C@@]2(C3C(=O)c4ccccc4C3=O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587804656 BOQVVEPAYGFTIN-RMKBEBRYSA-N 494.360 5.070 10 1 JKCF CC1(C)CC(=O)c2cc(-c3ccc(F)cc3)n(-c3ccc(Oc4ccc(F)cc4)c(F)c3)c2C1 587944345 CXSBUAJIRUWPKU-UHFFFAOYSA-N 461.483 7.509 10 1 JKCF Cn1cccc1CN1CCc2sccc2[C@@H]1c1cc2c3c(c1O)C(C)(C)CCN3CCC2(C)C 962402349 ZLHGMUACSJZWIL-RUZDIDTESA-N 475.702 6.109 10 1 JKCF C[C@]1(c2cc(OCc3ccccc3)cc([N+](=O)[O-])c2O)NCCc2cccc(-c3ccccc3)c21 962670014 QDBVHDRFRNTZTB-GDLZYMKVSA-N 466.537 5.956 10 1 JKCF CN1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc([N+](=O)[O-])cc3)cc2)CC1 1857540250 GXIAIKTUBLHJFW-BYYHNAKLSA-N 457.574 5.078 10 1 JKCF Oc1ccc2c(ccc3c(-c4c(O)c(O)cc5c4ccc4cc(O)ccc45)c(O)c(O)cc32)c1 15274403 MKGHHZHNQWFQPH-UHFFFAOYSA-N 450.446 6.200 10 1 JKCF biogenic CCCCOc1cccc2c(Nc3ccc(NS(=O)(=O)CCC)cc3OC)c3ccccc3nc12 26846754 XYZHQLZGTHDFIL-UHFFFAOYSA-N 493.629 6.471 10 1 JKCF CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)N1CCc2cc(O)c(O)cc2[C@H]1C 28651387 CPUDPGFVPOFHSC-RCRIYMNJSA-N 489.700 8.021 10 1 JKCF COc1ccccc1NC(=S)N1N=C(c2ccc(O)c(C)c2)C[C@@H]1c1ccc(N(C)C)cc1 28653338 DXDKBRIBFRBWFH-HSZRJFAPSA-N 460.603 5.323 10 1 JKCF COc1cccc(CNCCCNc2ccnc3cc(Cc4ccc(F)cc4Cl)ccc23)c1O 72123232 MCMFWOLPRLFLHE-UHFFFAOYSA-N 479.983 5.924 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]1)[C@H]1CC=C[C@@H]21 587272668 XOBCMKJFECNFDO-VBHSOAQHSA-N 482.384 6.644 10 1 JKCF COc1cc2c([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c(C)n(C)c2cc1Br 587684905 QQEVGZZDTVDNCV-LADRHHBVSA-N 496.218 5.783 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2cnn(-c3ccccc3)c2)(c2ccccc2O)N1 587762818 GITQFJLJHUXLJT-CPJLOUKISA-N 478.365 5.306 10 1 JKCF O=C(CCn1c2c(c3ccccc31)CCCC2)N=Nc1c(O)[nH]c2ccc(Br)cc12 617960121 XZAXEOPUKBIKNM-UHFFFAOYSA-N 465.351 6.170 10 1 JKCF COc1ccc2c(c1OC)[C@](COc1cc(C)cc(C)c1C)(c1ccc(O)cc1O)N(C)[C@H](C)C2 962620329 GAKLENBFMPUFIT-XBBWARJSSA-N 477.601 5.239 10 1 JKCF CCCN1CCc2c(Br)ccc(O)c2[C@H]1Cc1cc(OC)ccc1Br 13805183 BZIBNCUWDSRNQB-GOSISDBHSA-N 469.217 5.478 10 1 JKCF CC(=O)c1cccc(-n2c(C)cc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2C)c1 587574450 AXYSCWDVTFKDMQ-LEAFIULHSA-N 453.494 5.705 10 1 JKCF Cc1cc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)n1-c1ccc(C(=O)O)cc1 587580351 XGRDOIDBXNWHTB-YWEHKCAJSA-N 469.493 5.375 10 1 JKCF Cc1cc([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1ccc(C(=O)O)cc1 587750918 KLVQKKXGISRCGB-RZFZLAGVSA-N 471.370 5.492 10 1 JKCF CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COC(=O)/C=C/c1ccc(O)c(O)c1 1772588529 BAEZZKDBSLJAQO-DKBBLFARSA-N 452.635 7.800 10 1 JKCF Oc1ccccc1[C@@H]1CC(c2ccc(F)cc2)=NN1c1nc(-c2ccc(C(F)(F)F)cc2)cs1 1857553221 VEHYYXMYNHHXDQ-QFIPXVFZSA-N 483.490 7.029 10 1 JKCF Cc1ccc(C(C)(C)C)c(S[C@H]2C(=O)C[C@](CCc3ccc(N)cc3)(c3ccccc3)OC2=O)c1 13766264 KNBFHZSPLKBZSN-BHBYDHKZSA-N 487.665 6.380 10 1 JKCF Oc1ccc(Br)cc1Cn1c(-c2cc(Br)ccc2O)nc2ccccc21 73168109 XCZJXOHHKDKWEU-UHFFFAOYSA-N 474.152 5.688 10 1 JKCF CCOc1ccc(N2CC(Oc3ccc([C@H](C)CC(=O)c4cnc(NC(C)=O)s4)cc3)C2)cc1 96173003 IHKIFZUYPCILAC-QGZVFWFLSA-N 479.602 5.144 10 1 JKCF CC(C)=CCc1c(O)c(O)c(CC=C(C)C)c2c1OC(=O)c1c(O)cc(O)c(CC=C(C)C)c1O2 238786251 UTWVKOHTYIGZNR-UHFFFAOYSA-N 480.557 6.360 10 1 JKCF Cc1ccc(NC(=O)Cn2c(O)c(N=NS(=O)(=O)c3ccc(C)cc3)c3ccccc32)cc1 299812622 WXEKJQZETAOJBS-UHFFFAOYSA-N 462.531 5.075 10 1 JKCF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C[C@H]2C(C)(C)CCC[C@]2(C)c2cc(O)c(O)cc21 587478057 GEFBNLMEZWAPLT-VCTRFXNDSA-N 450.575 6.104 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(-c3ccc(C(F)(F)F)cc3)c2O)N1 587711220 GQMANSXPJUNXNY-GTJPDFRWSA-N 480.299 6.603 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc(Cc4ccccc4Br)n3)c2C)c1 587924385 WAAMYJBZKXVYAT-UHFFFAOYSA-N 469.473 7.293 10 1 JKCF Cc1ccc(NC(=O)Cn2c(O)c(/N=N/S(=O)(=O)c3ccc(C)cc3)c3ccccc32)cc1 8829217 WXEKJQZETAOJBS-CYYJNZCTSA-N 462.531 5.075 10 1 JKCF Cc1ccc(-c2cc(Cl)ccc2OCc2ccc(F)cc2)n1-c1cc(C(=O)O)ccc1Cl 28818970 QRUAZMSCCZUKTQ-UHFFFAOYSA-N 470.327 7.176 10 1 JKCF CC(C)(C)c1cc(C2=NN[C@H](c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C2)cc(C(C)(C)C)c1O 38749009 GYTQBGJHUMYKDB-DEOSSOPVSA-N 478.721 7.727 10 1 JKCF Cc1ccc([C@H](NC(=O)CN(C)Cc2ccccc2)c2cc(Cl)c3cccnc3c2O)cc1 40899980 KPASRVKEDGDSOQ-VWLOTQADSA-N 459.977 5.240 10 1 JKCF COc1ccc(N(CC(=O)/N=N/c2c(O)[nH]c3ccccc23)S(=O)(=O)c2ccccc2)cc1Cl 103962358 BVYQXSLPTISADE-CYYJNZCTSA-N 498.948 5.041 10 1 JKCF Cc1cc2c(cc1-n1c(C)cc([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c1C)OCCO2 587753388 VPAMOWKWYNBABN-SXBQZSJRSA-N 485.397 5.699 10 1 JKCF CC1=CC[C@@H]2C(C)(C)C[C@H](O)C[C@]2(C)[C@@H]1CC[C@H](C)CCOC(=O)C=Cc1ccc(O)c(O)c1 2356516802 KFJOEAITVTUVHW-XKFVTDTJSA-N 470.650 6.230 10 1 JKCF CCN(CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2cccc3ccccc23)c1O 28014478 NSDXJTFUICPXEB-UHFFFAOYSA-N 498.026 7.238 10 1 JKCF C/C(=C\C[C@@]12O[C@@]1(CF)C(=O)c1ccccc1C2=O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C 168178976 IOBYLHHKZAVEDW-HPESSHCISA-N 484.696 8.318 10 1 JKCF C[C@]1(c2ccc3c(c2)[C@@H]2C=CC[C@@H]2[C@@H](C(=O)O)N3)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587347864 QLDYFEKTOPNLND-GYFOBNIGSA-N 485.511 5.344 10 1 JKCF Oc1cccc2c1[C@]1(NCCc3cc(-c4ccccc4)ccc31)c1c(cc3c(c1O)[C@@H]1C=CO[C@@H]1O3)O2 962660427 CDZKDNDNMBHUCE-IDFCWKQJSA-N 489.527 5.654 10 1 JKCF C[C@@]1(c2ccc(N3CCOCC3)cc2Cl)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962963427 YGXLNHZMBDEWPU-QHCPKHFHSA-N 480.958 5.110 10 1 JKCF CCN(Cc1cc(-c2ccc([C@H](C)C(=O)OC)cc2F)ccc1O)Cc1ccccc1OC 1857593861 CVFBNQMGFPGPFQ-SFHVURJKSA-N 451.538 5.506 10 1 JKCF CC[N+]1=C(C=C2Sc3ccccc3N2C)S/C(=C\C=C2/Sc3cc(F)ccc3N2C)C1=O 1911570396 CNACUHQJWBAOCN-AEBOSEQSSA-N 482.651 5.881 10 1 JKCF C1=CC=C2NCCCCCC/N=C3\C=CC=CC=C3NCCc3cccc(c3)CC/N=C/2C=C1 73391340 HQCKIMXQBSJQEB-NUOLXNBNSA-N 452.646 5.427 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](/C=C\c2ccc(N(C)C)cc2)(c2ccc(F)cc2)N1 587734385 NCYDPBANUVSLOM-QUNZCQOJSA-N 483.400 6.285 10 1 JKCF Cc1c(O)c([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc2c3c(c(=O)oc12)CCCC3 587840210 WTONRPKJHOLIRU-UOXLDJKESA-N 486.381 5.385 10 1 JKCF CCOC(=O)c1cc2cc(OC)c(O)c(CN3CCCC3)c2nc1CSc1ccccc1 653790957 OPZDNBJIOXJCKL-UHFFFAOYSA-N 452.576 5.014 10 1 JKCF CCCCCCNc1ccc(Nc2c3ccc(Cl)cc3nc3ccc(OC)cc23)cc1OC 53151296 RXMGQNSUTKOJFE-UHFFFAOYSA-N 464.009 7.794 10 1 JKCF C/C(=C\C[C@@]12O[C@@]1(CO)C(=O)c1ccccc1C2=O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C 195050528 LNQVWGHNPYNTIE-HPESSHCISA-N 482.705 7.341 10 1 JKCF CN(C)c1ccc(N=Nc2ccc(-c3nc4c(C(F)(F)F)cc(C(F)(F)F)cc4[nH]3)cc2)cc1 587196734 XXLQNZAXTKOXBF-UHFFFAOYSA-N 477.412 7.749 10 1 JKCF Cc1cc(-c2[nH]c3ccc(S(C)(=O)=O)cc3c2N2CCCC2)c(C)n1-c1ccc(F)cc1 587651018 YZSUDPYJTDAHHN-UHFFFAOYSA-N 451.567 5.385 10 1 JKCF Cc1c([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc2n1Cc1ccccc1 587758879 YQRXAOVQNOLANA-DXPJPUQTSA-N 463.394 6.523 10 1 JKCF NCc1ccccc1-c1ccc(C(=O)N2N=C(c3cncc(F)c3)C[C@@H]2c2ccccc2O)s1 71341144 PZBLFAYHKXNIBR-JOCHJYFZSA-N 472.545 5.105 10 1 JKCF Cc1cccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)c3ncco3)cc2)n1 113626046 QABNGHYOMHTRLD-UHFFFAOYSA-N 495.988 5.389 10 1 JKCF Nc1ccc(Oc2ccc3nc([C@@H]4C[C@H]5CCCC[C@@H]5N4C(=O)Cc4ccsc4)[nH]c3c2)cc1 587025210 FPLSNYMIUBYQRV-YWWLGCSWSA-N 472.614 6.074 10 1 JKCF Cc1ccc(C(=O)O)cc1-n1c(C)cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1C 587580810 ZLFNALANYOQFJQ-SHQCIBLASA-N 469.493 5.509 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc3c4c(c2)C(C)(C)CCN4CCC3(C)C)N1 587791280 LAGZYWFTJKYZAO-IQMFZBJNSA-N 471.458 6.381 10 1 JKCF COc1ccc([C@@H]2Sc3ccc(C(F)(F)F)cc3-n3c(CN(C)C)ccc3[C@@H]2OC(C)=O)cc1 13760865 CHQAHVVWAOKDEA-ZEQRLZLVSA-N 490.547 6.018 10 1 JKCF CCN(CC)c1ccc(CN(C23CC4CC(CC(C4)C2)C3)S(=O)(=O)c2cccc(C)c2)cc1 95581272 WWJXKEKZWRGHMF-UHFFFAOYSA-N 466.691 6.001 10 1 JKCF CCN(CC)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1 95592792 QTWPRAMUEQABCA-UHFFFAOYSA-N 484.665 6.591 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)N1 587747372 NETGPQDEZYCDQU-FPTDNZKUSA-N 462.363 5.284 10 1 JKCF COc1cccc(OCc2ccc(-c3nc4c5c(ccc4[nH]3)C(=O)c3ccccc3C5=O)cc2)c1 587781801 NLPGBIFQLUBOMV-UHFFFAOYSA-N 460.489 5.593 10 1 JKCF Cc1ccc(C)n1-c1cc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)ccc1OCc1ccccc1 653726354 BQKBCTUZBLGRIT-XMMPIXPASA-N 483.564 6.203 10 1 JKCF COc1cc(OC)cc(-n2c(C)cc([C@@H]3NC4(CC4)Cc4ccc(Br)cc43)c2C)c1 961612118 FAFKPCRUBRSPSZ-DEOSSOPVSA-N 467.407 5.642 10 1 JKCF O=C(/N=N\c1c(O)[nH]c2ccccc12)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1 13878621 MONVHZGSTTUKII-IZHYLOQSSA-N 454.895 5.252 10 1 JKCF Cc1ccc([C@@]2(CC(=O)c3cccc(F)c3)N[C@H](C)Cc3ccc(F)c(Br)c32)c(O)c1 587727655 BZEGAAZMWCLLCI-SGANQWHYSA-N 486.356 5.792 10 1 JKCF Cc1ccc([C@@]2(c3cc(O)c(O)c([N+](=O)[O-])c3)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587744294 GTYZCOMQGDBSDJ-ZLOXQWCVSA-N 487.325 5.042 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(O)c(CN3CCCCCC3)c2)N1 587766479 NLCIOSSYJITEDY-FYSMJZIKSA-N 461.419 5.468 10 1 JKCF O=C(O)CN1C(=O)/C(=C/c2ccc3c(c2)c2ccccc2n3Cc2ccc(Cl)cc2)SC1=S 1857759401 KTANWEJGKADHBA-UUYOSTAYSA-N 493.009 5.782 10 1 JKCF c1ccc(Cn2c(/N=N\c3c(Nc4ccccc4)ccc4ccccc34)nc3ccccc32)cc1 3876656 DAEPSCKFIWDJAQ-YHZPTAEISA-N 453.549 8.397 10 1 JKCF CC(C)=CCc1cc([C@H]2CC(=O)c3c(O)c(CC=C(C)C)c4c(c3O2)C=CC(C)(C)O4)cc(O)c1O 14557617 ZXOMCEYZUCIRAM-XMMPIXPASA-N 490.596 6.712 10 1 JKCF biogenic CSc1cc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)ccn1 34209848 HXHMYYGSMXXGJS-UHFFFAOYSA-N 475.035 5.786 10 1 JKCF c1ccc(CCCNc2ncnc3c2nc(-c2ccc(N4CCCC4)cc2)n3C[C@@H]2CCCO2)cc1 82179860 QEDSNWYYLBMRAD-VWLOTQADSA-N 482.632 5.317 10 1 JKCF COc1ccc(N2CCN(c3nc(-c4ccncc4)nc4sc5c(c34)CCCCCC5)CC2)cc1 96903261 KZFAJQHQQUIGAJ-UHFFFAOYSA-N 485.657 5.748 10 1 JKCF CC(C)COc1cc2nc([C@H]3Nc4ccc(Cl)cc4[C@H]4C=CC[C@H]43)[nH]c2cc1Br 587077864 BCLIJGBHWWJLQZ-KIMHZCHSSA-N 472.814 6.840 10 1 JKCF CCCc1c(O)ccc2c1O[C@@H](c1c(C)n(Cc3cc(C)ccc3C)c3ccccc13)CC2=O 587470515 KQMKRSKBJLSCPV-MUUNZHRXSA-N 453.582 6.979 10 1 JKCF Cc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)n1-c1cc(Cl)ccc1Cl 587540701 BLMAFRGYDPWKAV-ZEQKJWHPSA-N 480.347 6.809 10 1 JKCF COc1cc(/C=C2\N=C(c3ccccc3)N(c3nc4c(Cl)cc(Cl)cc4s3)C2=O)ccc1O 1864549 ZTHXONLHSQWQRH-MFOYZWKCSA-N 496.375 6.152 10 1 JKCF Nc1ccc(O[C@H](CCC(=O)C2CCN(c3ccc(F)cc3)CC2)c2ccc(F)cc2)cc1 27629242 PNHURRRAFAMIEL-HHHXNRCGSA-N 450.529 5.933 10 1 JKCF CN(C)c1ccc(/C=C/c2sc3ccc(Cc4ccccc4)c(Cc4ccccc4)c3[n+]2C)cc1 82152453 MUKITQUOEVWASM-UHFFFAOYSA-N 475.681 7.144 10 1 JKCF COc1ccc(-c2ccc(C)n2-c2ccc(-c3nc4cc(OC)c(OC)c(OC)c4s3)cc2)cc1 96932997 OOCVOYMQFZCAEU-UHFFFAOYSA-N 486.593 6.764 10 1 JKCF Cc1cc2c(cc1-n1c(C)cc([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c1C)OCCO2 587750205 HEJXQPJXTCYUSI-PWECECGKSA-N 485.397 5.699 10 1 JKCF Cc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1ccc2c(c1)OCO2 587750879 KCYQTIQGTHDVEE-MYODQAERSA-N 457.343 5.348 10 1 JKCF Cc1cc2c(cc1-n1c(C)cc([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c1C)OCCO2 587753385 VPAMOWKWYNBABN-DLUDVSRJSA-N 485.397 5.699 10 1 JKCF Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)C[C@@]21NCCc2cccc(-c3ccccc3)c21 962667701 MLTPXPXWDDNMFU-WNJJXGMVSA-N 467.521 5.089 10 1 JKCF CC(C)c1ccc2[nH]c(O)c(/N=N\C(=O)c3cccc(S(=O)(=O)Nc4ccccc4Cl)c3)c2c1 13122292 KJFBTPJESAVETR-DQSJHHFOSA-N 496.976 6.375 10 1 JKCF C/C(=C/C[C@]12O[C@@]1(C)C(=O)c1ccccc1C2=O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C 13540329 KUTXFBIHPWIDJQ-OVZAXZCPSA-N 466.706 8.369 10 1 JKCF in-man Cc1cc(NS(=O)(=O)c2ccc(N)cc2)ccc1Nc1c2ccccc2nc2c(C)cccc12 26849561 VGVJHHWKFJGICC-UHFFFAOYSA-N 468.582 6.131 10 1 JKCF COc1ccc(OC)c(-c2nc3sccn3c2/C=C2/C(=O)N(C)c3ccc(Cl)cc32)c1 42889109 CDKYCPJVPIQCKA-FOWTUZBSSA-N 451.935 5.250 10 1 JKCF CCN1/C(=C\C=C/c2sc3c4ccccc4ccc3[n+]2CC)Sc2c1ccc1ccccc21 145043187 DYXLCOFXEZPUTM-UHFFFAOYSA-N 465.667 8.002 10 1 JKCF Cc1cc2c(Br)ccc(-c3nc4ccc5c(c4[nH]3)C(=O)c3ccccc3C5=O)c2o1 587004489 UTLNFBDUTCBNNB-UHFFFAOYSA-N 457.283 5.822 10 1 JKCF COc1ccc(/C=C/[C@@]2(c3ccccc3O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587806740 IUFPAGAEUIIUQI-AFEPLLSHSA-N 468.366 5.794 10 1 JKCF COc1ccc2c(c1OC)[C@](c1ccc(Cl)cc1)(c1cc(Cl)ccc1O)N(C)[C@H](C)C2 962636203 YOEFLSDMIWPTAC-BZQUYTCOSA-N 458.385 5.885 10 1 JKCF COc1cccc2cc3c(nc12)[C@@]1(C=CC2(Nc4cccc5cccc(c45)N2)c2cccc(N)c21)NCC3 963046518 KAFKOLZPWUSRPK-HKBQPEDESA-N 497.602 5.628 10 1 JKCF CCCCCc1cc([C@@H]2CC[C@@H]3[C@H](C2)O[C@@H]2c4cc(O)c(O)c(OC)c4C=C[C@@H]2[C@H]3O)ccc1O 2356771016 NTAQCGPDJIRCNZ-OZYIHWMESA-N 480.601 5.572 10 1 JKCF CCc1cccc2c(NCCNc3c4ccccc4nc4c(CC)cccc34)c3ccccc3nc12 31739651 MHJDFOSWGXFHIL-UHFFFAOYSA-N 470.620 7.738 10 1 JKCF O=C1N=C(N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccc(Cl)cc2)S/C1=C/c1ccccc1 103183831 UAKKCWUEJQQNPV-ZZAWEDPDSA-N 478.404 6.815 10 1 JKCF CCOc1cc(Br)cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1O 587676195 CRXGFXUYJGLLNH-VVVCHXIZSA-N 459.153 5.079 10 1 JKCF CCOc1ccc(-n2c(C)cc([C@@H]3N[C@@H](CC)Cc4c3[nH]c3ccccc43)c2C)cc1OCC 962943406 GWCVDSQRIZGYOQ-MMTVBGGISA-N 457.618 6.387 10 1 JKCF COc1cc2c(/C=C3/C(=O)Nc4cccc(Cl)c43)c(Cl)n(Cc3ccc(Cl)cc3)c2cc1C 28655923 BIDFFADORGNONY-YBFXNURJSA-N 497.809 7.460 10 1 JKCF [N-]=[N+]=NCCCn1c2c(c3ccc([N+](=O)[O-])cc3c1=O)C(=O)c1cc(-c3ccccc3)ccc1-2 28711231 MQDHUCKFWIVZQT-UHFFFAOYSA-N 451.442 5.489 10 1 JKCF Cc1ccc([C@@]2(c3ccccc3Cl)N[C@H](C)Cc3cc(Br)c(F)cc32)c(O)c1 587697718 OWWJIRHIXPABAG-QKFKETGDSA-N 460.774 6.082 10 1 JKCF COc1ccc(-c2cccc(-c3nc4ccc(Oc5ccc(N)cc5)cc4[nH]3)c2C)c(OC)c1 587928596 FMNNDZKIQYMHKG-UHFFFAOYSA-N 451.526 6.597 10 1 JKCF CC[C@H](C)c1cc(C)c2c(c1O)[C@H](NC(=O)CN1CCN(c3cc(Cl)cc(Cl)c3)CC1)CC2 26172002 XKPMRMVKUDKXCU-QMHKHESXSA-N 490.475 5.447 10 1 JKCF CCCc1c(O)ccc2c1O[C@@H](c1cc(C)n(-c3ccc(Cl)c(C(F)(F)F)c3)c1C)CC2=O 587461379 MMZKJBHHYGFPEC-HSZRJFAPSA-N 477.910 7.131 10 1 JKCF CCCCC[C@]1(c2c(O)cc(OC)c(Cl)c2O)N[C@H](C)Cc2cc(Br)c(F)cc21 587690954 AGEIOABBNJDYHQ-IPQOISQHSA-N 486.809 6.020 10 1 JKCF Cc1c([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccc2n1Cc1ccccc1F 587725234 CNOZSBOTYMGQEA-QWXGXRTQSA-N 481.384 6.662 10 1 JKCF O=C(O)CCc1ccc(-c2ccccc2)n1Cc1nc2ccccc2n1Cc1cccc(F)c1 587946449 UBIXAKJIAZRWAS-UHFFFAOYSA-N 453.517 5.758 10 1 JKCF CCOc1cc(Br)c(Br)c([C@H]2NCCc3c2sc(C)c3C)c1O 963030906 SEPBTPQQWNTWKW-OAHLLOKOSA-N 461.219 5.229 10 1 JKCF COc1ccc(OC[C@H]2c3ccc(N4CCOCC4)cc3CCN2C(=O)c2cccc(Cl)c2)cc1 1772615569 MAGDIRHBMDBMBD-MHZLTWQESA-N 493.003 5.004 10 1 JKCF COc1c(-c2cc(-c3ccc(C)o3)nc(S)n2)c(O)c(CN2CCCCC2)c2occc12 1857603693 KOJCSFOFQFYZIN-UHFFFAOYSA-N 451.548 5.447 10 1 JKCF CC(C)CCn1c2ccc([C@H]3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3 49045653 SOUHFBZAPCCBDY-RUZDIDTESA-N 482.628 5.825 10 1 JKCF COC(=O)c1ccc(Oc2ccc3nc([C@@H]4Nc5c(C)cc([N+](=O)[O-])cc5[C@@H]5C=CC[C@@H]54)[nH]c3c2)cc1 587277642 ZKLZUAXPXFCEGJ-YZIHRLCOSA-N 496.523 6.185 10 1 JKCF COc1cc(OC)c(C/C=C(\C)CCC=C(C)C)c(C(=O)Nc2cc(O)c(O)c(CC=C(C)C)c2)c1 1772629158 ZYSWDXXGZLLULX-CIAFOILYSA-N 493.644 7.111 10 1 JKCF CCc1nc2c(C)cc(C)nc2n1Cc1ccc(N(C)[C@@H](C(=O)O)c2cc(F)ccc2F)cc1 13732538 YRGPNLQAYCXLSM-XMMPIXPASA-N 464.516 5.199 10 1 JKCF CC(=O)O[C@@H]1C[C@@H]2C[C@@H](N=[N+]=[N-])CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]3[C@H](C)CCC(N)=O)[C@@H]21 118921339 MQRMBVKRMWGZPZ-XOXMQQMISA-N 458.647 5.767 10 1 JKCF Cn1c(/N=N/C(=C\Cc2ccc(Br)cc2)c2ccccc2)nc2ccccc2c1=O 169720513 QWCUBVXPCUYUPW-PJYPXNKPSA-N 459.347 6.064 10 1 JKCF COc1ccccc1N1C(=O)/C(=C/c2cccc(OCc3ccc(C(=O)O)cc3)c2)SC1=S 473151567 QLPXUPVIXOBYSH-HMAPJEAMSA-N 477.563 5.378 10 1 JKCF COC(=O)c1ccc(Oc2ccc3nc([C@@H]4Nc5c(C)cc([N+](=O)[O-])cc5[C@H]5C=CC[C@@H]54)[nH]c3c2)cc1 587277640 ZKLZUAXPXFCEGJ-ISJBWFOZSA-N 496.523 6.185 10 1 JKCF COc1cccc(-c2cc([C@@H]3C(=O)c4cccc([N+](=O)[O-])c4C3=O)nc3c2oc2ccccc23)c1 587362344 HYBIZEZJHVVPAJ-HSZRJFAPSA-N 464.433 5.728 10 1 JKCF COc1ccc([N+](=O)[O-])cc1-n1c(C)cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1C 587575617 JTWNXBSFBGUJCD-SHQCIBLASA-N 486.480 5.419 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)(c2cc(Br)ccc2O)N1 587681994 SQYBFYOMXCIWCA-WHEQGISXSA-N 491.198 5.882 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(Br)cc(C(F)(F)F)c2O)N1 587711000 IMIWBDQUFRYTAU-NZFNHWASSA-N 483.097 5.699 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](/C=C/c2ccc(O)cc2)(c2ccc(O)cc2O)N1 587820840 FUMWXYKAYUTDQU-BBNFHIFMSA-N 470.338 5.196 10 1 JKCF CCn1ccc2c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C(=O)O)N3C(=O)c3ccccc3)cccc21 963417037 PWDDNWVVMZKHSD-AHKZPQOWSA-N 463.537 5.384 10 1 JKCF Cc1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3N(C)C)c3ccc(Cl)cc3nc12 27732422 MNHLSSMUSMGAJL-UHFFFAOYSA-N 454.983 5.531 10 1 JKCF CCCCCc1cc([C@@H]2CC[C@@H]3[C@H](C2)O[C@@H]2c4cc(O)c(O)c(OC)c4C=C[C@H]2[C@@H]3O)ccc1O 85596396 NTAQCGPDJIRCNZ-KTJWPRBFSA-N 480.601 5.572 10 1 JKCF biogenic,in-vitro CCCCC[C@H](CC(=O)C[C@H](O)CC1(c2ccc(O)c(O)c2)CCCC1)c1ccc(O)c(OC)c1 85626283 LEIMLSWFQZGYGN-YKSBVNFPSA-N 484.633 6.088 10 1 JKCF biogenic,in-vitro Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cc(OC(F)(F)F)c(Cl)cc3[nH]1)[C@H]1CC=C[C@H]21 587272460 TWZFVPMFXSNMNM-ZKTNFTSUSA-N 464.831 6.158 10 1 JKCF C[C@]12CC[C@H]3[C@@H](CC[C@H]4C(=O)C(=O)CC[C@]34C)[C@@H]1CC[C@]21CC(=O)c2ccc3c(c2O1)CCCC3 587530418 UPHZIIYXOIWUPU-JXGNOUEASA-N 474.641 6.060 10 1 JKCF CCN(Cc1cc(-c2ccc([C@@H](C)C(=O)OC)cc2F)ccc1O)Cc1ccccc1OC 1857593860 CVFBNQMGFPGPFQ-GOSISDBHSA-N 451.538 5.506 10 1 JKCF CCOC(=O)[C@@]1(C(C)=O)[C@H](c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2ccc(Cl)cc2)cc1 40913956 CVYCCFZKPBKKNB-ZHXGTJJLSA-N 490.991 6.274 10 1 JKCF Cc1cc(C(=O)c2cc(-c3ccc(Cl)cc3)n(-c3ccc(S(N)(=O)=O)cc3)c2C)ccc1Cl 40950343 MACADHNVLDEWFB-UHFFFAOYSA-N 499.419 5.946 10 1 JKCF COc1ccc(-c2cc(N3CCCC3)n(-c3cccc(Cl)c3)c(=O)c2/N=N/c2ccc(C)cc2)cc1 103221410 SPNWPPHGZISPCA-QNEJGDQOSA-N 499.014 7.491 10 1 JKCF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C=C(c1ccccc1)Oc1c2ccc(O)c1O 587609190 MVCILTPQDHQYKR-FIPFOOKPSA-N 466.445 5.094 10 1 JKCF CN(C)c1ccc(-c2[nH]c3cc(Cl)c(F)cc3c2-c2nc3ccccc3c3ccccc23)cc1 587631010 UMIOYLVXEAMUGJ-UHFFFAOYSA-N 465.959 8.062 10 1 JKCF Cc1ccc(C)c(Cn2c(C)c([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c3ccccc32)c1 587754792 MPVDEPDNGAXEKY-WRHNGFHOSA-N 491.448 7.140 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)([C@@H](O)c2ccc(N(C)C)cc2)N1 587758106 XAWXHXIDMJFNHP-VFRFXQOFSA-N 469.398 5.166 10 1 JKCF CC(C)=CCC/C(C)=C/Cc1c(O)cc(O)c2c(=O)c3c(CC=C(C)C)cc(O)c(O)c3oc12 14829676 QAOGQIBMQCOARS-LICLKQGHSA-N 464.558 6.513 10 1 JKCF biogenic,in-vitro CCOC(=O)[C@]1(C(C)=O)[C@H](c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2ccc(C)cc2)cc1 40394214 LLDMVONPUCWKNG-QGYCSVRKSA-N 470.573 5.929 10 1 JKCF COc1cc2c([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c(C)n(C)c2cc1Br 587495946 HCIXKQRTWSZSRF-QFIPXVFZSA-N 454.364 5.843 10 1 JKCF CSc1ccc(-c2ccc([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c(O)c2)cc1 587841992 CTUZKNFAZOODQC-ZAMGYDSWSA-N 458.396 6.306 10 1 JKCF [N-]=[N+]=NCCc1c(C(=O)NCCc2ccc(N3CCCCC3)cc2)[nH]c2ccc(Cl)cc12 653692787 JJHMNMIZOHGQLG-UHFFFAOYSA-N 450.974 5.637 10 1 JKCF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@]1(C)C(C)(C)N=[N+]=[N-] 962999249 UNDFFHWRBFVKHI-XMMPIXPASA-N 470.957 5.319 10 1 JKCF CCN1CCc2c(Br)ccc(O)c2[C@H]1Cc1cc(OC)ccc1Br 13805178 OIDAOTIYTAARMN-QGZVFWFLSA-N 455.190 5.088 10 1 JKCF CC(C)=CCc1c(O)c(CC=C(C)C)c2oc3cc(O)c(O)c(CC=C(C)C)c3c(=O)c2c1O 144666154 IHYWGCXYIMQWQF-UHFFFAOYSA-N 464.558 6.295 10 1 JKCF COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)[C@H]4[C@H](O)C(=O)c5c(cc(O)c(O)c5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1 238746556 ZKBGDDBAKNXDEI-SDPVBNAQSA-N 498.660 5.423 10 1 JKCF CC(C)=CCc1c(O)c(O)c2oc3c4c(cc(O)c3c(=O)c2c1CC=C(C)C)OC(C)(C)[C@@H](O)C4 238775993 RJIUSAYMJQQFCC-FQEVSTJZSA-N 480.557 5.155 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3ccc(OCc4ccccc4)cc3[nH]1)[C@H]1CC=C[C@@H]21 587277140 PPXVMTOSEGDXCN-SWYRRKHMSA-N 452.514 6.185 10 1 JKCF CCc1ccc2c(c1)C(=O)[C@]1(CC(=O)c3ccc4c(c3O1)CCCC4)[C@H](c1ccc(O)c(O)c1)O2 587535388 JTMAKCUJKNIVAA-URLMMPGGSA-N 470.521 5.260 10 1 JKCF CCN1CCN(c2ccc([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c(Cl)c2)CC1 587691509 CCJINCRDKCMKMG-FPTDNZKUSA-N 466.826 5.007 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(Br)cc(C(F)(F)F)c2O)N1 587711766 LZXOUBLZRXRQPK-NZFNHWASSA-N 483.097 5.699 10 1 JKCF CCOC(=O)CCc1ccc(-c2ccc(Br)cc2)n1-c1ccc(O)c(-c2ccccc2)c1 587924929 CCWUTOWNJALGPT-UHFFFAOYSA-N 490.397 6.775 10 1 JKCF COc1ccc(C[C@@]2(c3cc(OC)c(O)cc3O)NCCc3cc(-c4ccccc4)ccc32)cc1 962659195 FBFUEAFKZXQGSL-SSEXGKCCSA-N 467.565 5.414 10 1 JKCF CCOC(=O)[C@@]1(C(C)=O)[C@H](c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2ccccc2OC)cc1 40898007 CFBMDECFEBMRPQ-ZADOVNOBSA-N 486.572 5.629 10 1 JKCF Cc1noc(C)c1-c1cc(C(N)=O)c2c3ccc(C(C)(C)O)cc3n(Cc3ccccc3)c2c1 214547984 CPMHHQADTDWUSX-UHFFFAOYSA-N 453.542 5.441 10 1 JKCF CCCCCn1c(-c2ccc(N3CCCC3)cc2)nc2c(NCCCc3ccccc3)ncnc21 82179863 GFFPIMCWCCFEMO-UHFFFAOYSA-N 468.649 6.328 10 1 JKCF CCCCCn1c(-c2ccc(N3CCCC3)cc2)nc2c(NCc3ccc(Cl)cc3)ncnc21 82184946 NGVCHCZKTQVCAO-UHFFFAOYSA-N 475.040 6.549 10 1 JKCF Nc1ccc(CCCCN2[C@H]3CC[C@@H]2C[C@@H](OC(c2ccc(F)cc2)c2ccc(F)cc2)C3)cc1 100900600 SHGBXYCHZGQKIJ-PKQPGRETSA-N 476.611 6.671 10 1 JKCF O=C1c2ccc(O)cc2O[C@@](c2ccc(Cl)cc2)(c2ccc(O)c(O)c2)[C@H]1c1ccc(F)cc1 587332788 RZHUCQJOHLDDAL-BDYUSTAISA-N 476.887 5.899 10 1 JKCF CC(C)Nc1ccc(NC(C)C)c2c1C(=O)c1ccccc1[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 587512717 OOLNZDOSBBDDHY-YTTGMZPUSA-N 494.635 6.659 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(-c3ccccc3C(F)(F)F)c2O)N1 587712676 QGSHQETZXFETNQ-GTJPDFRWSA-N 480.299 6.603 10 1 JKCF C[C@]1(CC(=O)Nc2ccc(N=Nc3ccccc3)cc2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962979589 TUGZLXFHDGIVAM-NBGIEHNGSA-N 498.917 5.877 10 1 JKCF CN(C)c1ccc([C@H]2C=C(n3cc(-c4ccccc4)nc3-c3ccccc3)NC(=S)N2)cc1 1772574884 CVMRBGSPOKTRDF-HSZRJFAPSA-N 451.599 5.301 10 1 JKCF CC(C)N1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccccc3O)cc2)CC1 1857534897 BVQPJJISBQOJIT-KDJFERLWSA-N 456.630 5.654 10 1 JKCF Oc1ccc2ccccc2c1[C@H](Nc1nc2ccc(Cl)cc2s1)c1ccc(Cl)c(Cl)c1 169351650 ZSSIFNVHNNRYKR-HSZRJFAPSA-N 485.823 8.317 10 1 JKCF CC1=CC[C@H]2C(C)(C)C[C@H](O)C[C@]2(C)[C@H]1CC[C@H](C)CCOC(=O)/C=C\c1ccc(O)c(O)c1 238759401 KFJOEAITVTUVHW-XUVXPTBCSA-N 470.650 6.230 10 1 JKCF O=C(CNC(=O)C(c1ccccc1)c1ccccc1)N=Nc1c(O)[nH]c2ccc(Br)cc12 617960327 BSLNYKZPJRAKCH-UHFFFAOYSA-N 491.345 5.195 10 1 JKCF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@@H]1c1cc2c3c(c1O)CCCN3CCC2 961779626 UOGSMAAAUUCFSP-AREMUKBSSA-N 475.633 5.332 10 1 JKCF COc1ccc([C@]2(C3C(=O)c4ccccc4C3=O)NCCc3cc(-c4ccccc4)ccc32)cc1 962665023 JISIMIZWVHLCKS-HKBQPEDESA-N 459.545 5.447 10 1 JKCF COCCc1ccc(Oc2ccc(-c3cnc(-c4cc(O)c(O)c(Br)c4)o3)cc2)cc1 1857571287 PYMBWYVWOAZXIG-UHFFFAOYSA-N 482.330 6.164 10 1 JKCF CCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3c(OC)cccc23)c(OC)c1 26941089 JRNNJSKMFMLEBQ-UHFFFAOYSA-N 451.548 5.301 10 1 JKCF Cc1ccc(N(C)S(=O)(=O)c2cccc(-c3nc4ccc(Oc5ccc(N)cc5)cc4[nH]3)c2)cc1 586930426 DGPXNJVAXZOEEL-UHFFFAOYSA-N 484.581 5.738 10 1 JKCF Cc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)n1-c1ccc2c(c1)OCCO2 587574114 ASAZWZDBSNBTIT-LSYYVWMOSA-N 469.493 5.274 10 1 JKCF CCN(CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(Cc2ccccc2)c1O 28016061 RELDOGZRZRKSJM-UHFFFAOYSA-N 461.993 6.008 10 1 JKCF O=C(/N=N/c1c(O)[nH]c2ccc(Br)cc12)c1cc(-c2ccc3ccccc3c2)[nH]n1 100703029 CRTNLHPTZMLPHV-BYYHNAKLSA-N 460.291 6.103 10 1 JKCF CCCCc1cc(=O)oc2cc(OCc3nc4ccc(Oc5ccc(N)cc5)cc4[nH]3)ccc12 586919247 XXVYUUVNNONQIY-UHFFFAOYSA-N 455.514 5.965 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cccc(OCc4ccccc4)c3[nH]1)[C@@H]1CC=C[C@H]21 587275341 CHOJTQOJJKQLJT-DFIYOIEZSA-N 452.514 6.185 10 1 JKCF C[C@@]1(c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](C(=O)O)N3)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587349708 QLDYFEKTOPNLND-HXNWBPOKSA-N 485.511 5.344 10 1 JKCF CC(=O)Nc1ccc(-n2c(C)cc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2C)cc1 587580521 YNZAJUYTYUMMEP-LBNVMWSVSA-N 468.509 5.461 10 1 JKCF CCOC(=O)c1c(C)n(Cc2ccccc2O)c2ccc(OCCCN3CCCCC3)cc12 653742649 HWKZVRWADOGFNA-UHFFFAOYSA-N 450.579 5.135 10 1 JKCF Cc1cc2c(n1-c1ccc(Cl)c([N+](=O)[O-])c1)C[C@H](C)C[C@@]21NCCc2c1c(C(C)C)nn2C 962918022 MNHOIUWIQUHGFA-ODCWNRFASA-N 468.001 5.176 10 1 JKCF Cc1cccc2c(/N=N\c3ccc(S(=O)(=O)Nc4cccc(Cl)c4)cc3[N+](=O)[O-])c(O)[nH]c12 18202347 PUQKNFXYXCXRDL-IZHYLOQSSA-N 485.909 5.960 10 1 JKCF Fc1ccc(CNc2ncnc3c2nc(-c2ccc(N4CCCC4)cc2)n3C[C@@H]2CCCO2)cc1 82185577 BRBQTPCVKVRWHJ-QHCPKHFHSA-N 472.568 5.024 10 1 JKCF COc1ccc(CC(=O)O[C@@H]2CCC(C)(C)c3ccc4c(c32)C(=O)C(=O)c2c(C)coc2-4)cc1 84687428 QGIUNAILHLRUIF-HXUWFJFHSA-N 458.510 5.541 10 1 JKCF N[C@@H]1N=C(c2cccc(Cl)c2)C=C(c2ccc(Nc3c4ccccc4nc4ccccc34)cc2)O1 84740457 XKJWYJHMDNPVSC-GDLZYMKVSA-N 476.967 6.888 10 1 JKCF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@H]2C(C)(C)CCC[C@]2(C)c2cc(O)c(O)cc21 587478052 GEFBNLMEZWAPLT-HNPKZYAISA-N 450.575 6.104 10 1 JKCF Cc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1ccc(C(C)C)cc1 587749579 DRXUTVMKEYNXCH-MQNRADLISA-N 455.415 6.743 10 1 JKCF CSc1ccc(-c2ccc([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c(O)c2)cc1 587841993 CTUZKNFAZOODQC-ZLOXQWCVSA-N 458.396 6.306 10 1 JKCF Cc1c(O)nc(N(C)Cc2ccc(N3CCOCC3)cc2)nc1[C@@H](C)c1c(Cl)cccc1Cl 653732493 GTYCFHLVWIPWGH-INIZCTEOSA-N 487.431 5.422 10 1 JKCF CN1c2ccccc2C(=O)N2CCc3c(n(Cc4ccc(Cl)cc4Cl)c4ccccc34)[C@@H]21 64453542 HQJFSYHYSBTGCA-RUZDIDTESA-N 462.380 6.143 10 1 JKCF COc1ccc(-c2cc(/C=C/c3ccc(N(C)C)cc3)nnc2/C=C/c2ccc(N(C)C)cc2)cc1 95575857 AKVNKADOOBWLCG-SQTOABILSA-N 476.624 6.625 10 1 JKCF CC(C)c1ccc(CNc2ccc3c(c2)ncn3-c2ccc(Oc3ccc4ccccc4c3)cc2)cc1 95581731 JZJUMDYKQLESCV-UHFFFAOYSA-N 483.615 8.707 10 1 JKCF CN(C)c1ccc(N=Nc2ccc(-c3nc4cc(Br)c(C(F)(F)F)cc4[nH]3)cc2)cc1 587195760 MEBOZSSRXKTVIS-UHFFFAOYSA-N 488.311 7.493 10 1 JKCF CN(C)c1ccc([C@H](O)[C@]2(c3ccccc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587573649 UBZZFOYAHNSBCY-OWPQXHQJSA-N 467.521 5.049 10 1 JKCF CC(=O)c1cccc(-n2c(C)cc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2C)c1 587574451 AXYSCWDVTFKDMQ-LSYYVWMOSA-N 453.494 5.705 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(-c3cc(Cl)cc(Cl)c3)cc2O)N1 587704764 VCUCVMUPGBQBSD-XFNZEKPQSA-N 481.192 6.891 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)c2ccc(Cl)cc2)(c2ccccc2O)N1 587705166 XCJOJQDQLXWRIP-JBEBIEQOSA-N 488.784 5.998 10 1 JKCF CCC(C)(C)c1cc(C(C)=O)c(O)c([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587819481 AHNNFPJZBXPSNY-OZAJXLCCSA-N 462.403 5.982 10 1 JKCF CS[C@]12c3cc(C)n(-c4ccc([N+](=O)[O-])cc4)c3CC(C)(C)CN1C(=O)[C@@H]2Oc1ccccc1 1862072 JOQMPQQBTPGPFD-OZXSUGGESA-N 477.586 5.082 10 1 JKCF CCS(=O)(=O)Nc1ccc(Nc2c3ccc([N+](=O)[O-])cc3nc3c(C)c(C)ccc23)c(OC)c1 26843805 RZEXTFWOQZAPHI-UHFFFAOYSA-N 480.546 5.427 10 1 JKCF Cc1ccc(-c2cc(C(F)(F)F)ccc2OCc2ccccc2)n1-c1cc(C(=O)O)ccc1F 28818966 OSFSJAGHPCSIGQ-UHFFFAOYSA-N 469.434 6.888 10 1 JKCF O=C1c2ccccc2C(=O)c2c1ccc1nc(-c3cc(Cl)cc(-c4ccc(CO)cc4)c3)[nH]c21 587067618 HLQODQYRCBNUHH-UHFFFAOYSA-N 464.908 5.818 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](/C=C/c2ccc(O)cc2)(c2ccc(O)cc2O)N1 587821682 JRCHXBXGLRGGBE-BHTHWPQZSA-N 470.338 5.196 10 1 JKCF COc1ccccc1C(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccc(OCC4CC4)cc3)C2)cc1 1772648222 XTXIGVPMWXKFPS-KDYSTLNUSA-N 486.612 5.633 10 1 JKCF CC(C)CN1CCN(c2ccc([C@@H]3c4ccc(O)cc4CCN3c3cccc(O)c3)cc2)CC1 13607748 KOYKOWFMIFLPJS-GDLZYMKVSA-N 457.618 5.028 10 1 JKCF [N-]=[N+]=NCCOCCOc1ccc(-c2oc3ccccc3c(=O)c2OCc2ccccc2)cc1 222489447 AUFRNXZVEPZGIH-UHFFFAOYSA-N 457.486 5.745 10 1 JKCF C/C(=C\C[C@]12O[C@]1(CO)C(=O)c1ccccc1C2=O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C 253633695 LNQVWGHNPYNTIE-WAJFXOMOSA-N 482.705 7.341 10 1 JKCF Cc1c([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc2n1Cc1ccccc1F 587567161 FMCQWCDMWMQTQP-POURPWNDSA-N 479.507 6.546 10 1 JKCF Cc1cc(O)c([C@]2(c3ccccc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1Cl 587693706 NXLQJAIXSQUXSO-LFVRLGFBSA-N 460.774 6.082 10 1 JKCF C[C@H](NC(=O)Nc1ccon1)c1ccc(O[C@@H]2CCN(c3ccc(OCC4CC4)cc3)C2)cc1 1772612950 ZLGNVQNULMLKMH-MHECFPHRSA-N 462.550 5.004 10 1 JKCF c1ccc2c(NCCCCCCNc3c4ccccc4nc4ccccc34)c3ccccc3nc2c1 3958317 FZSBSJDISGQMLW-UHFFFAOYSA-N 470.620 8.174 10 1 JKCF CC[C@H](N=[N+]=[N-])[C@H](O)[C@@]1([C@@H](O)c2ccccc2)C(=O)N([C@@H](C)c2ccccc2)[C@H]1c1ccccc1 28822315 VKSLUGMDSPAQJH-GWMKVVEQSA-N 470.573 5.501 10 1 JKCF O=C(CCNc1c2ccccc2nc2ccccc12)NCCCNc1c2ccccc2nc2ccccc12 29338510 HJTSYFMZGLTMBZ-UHFFFAOYSA-N 499.618 6.510 10 1 JKCF CCN(CC)c1ccc([C@@H]2Nc3ccccc3N=C3C[C@@H](c4ccc(OC)cc4)CC(O)=C32)cc1 103868381 WGXREEHNFKVDPN-RCRUUEGKSA-N 467.613 7.170 10 1 JKCF Oc1ccc2ccccc2c1[C@@H](Nc1nc2ccccc2s1)c1ccc(C(F)(F)F)cc1 169351660 JZGDUTLBLYMDCR-QHCPKHFHSA-N 450.485 7.375 10 1 JKCF COc1ccc(C(=O)Oc2ccc(C/N=N/c3ccc(Cl)c(C(=O)O)c3)cc2OC)cc1 169688323 GGOHIUPSUFNPHE-OCEACIFDSA-N 454.866 5.559 10 1 JKCF CC(C)C[C@@H](Cc1cccc(Br)c1)c1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O 586982871 RGWZEABDLLJVPA-KRWDZBQOSA-N 487.397 6.473 10 1 JKCF Cc1ccc2c3c(cc(-c4ccc(C(=O)C(=O)c5ccccc5)cc4)nc13)-c1ccccc1C2=O 587099458 JKLFZNLHBZSAOR-UHFFFAOYSA-N 453.497 6.487 10 1 JKCF CC(=O)Nc1ccc(-n2c(C)cc([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c2C)cc1 587753282 UWKIWASZDHUBRW-RKNYENMMSA-N 470.386 5.578 10 1 JKCF CC(=O)c1ccc2c(c1)[C@H](c1cccc(C(C)(C)C)c1O)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962623469 LCJYLOWZDSXIHO-VXKWHMMOSA-N 467.562 5.228 10 1 JKCF Cc1ccc(-n2c(C)cc3c2CCC[C@@]32c3ccccc3C[C@@H]3CN(c4ccccc4)CCN32)cc1 962642056 TYXTXSPWTIZDNT-CYTLCNBWSA-N 473.664 6.421 10 1 JKCF CCN(CC)c1ccc([C@]2(c3ccccc3)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587743103 VFXNYSYDTAGIAM-DWXRJYCRSA-N 467.426 6.261 10 1 JKCF Cc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1ccc(C(C)C)cc1 587749580 DRXUTVMKEYNXCH-ODCWNRFASA-N 455.415 6.743 10 1 JKCF COC(=O)c1ccccc1-n1c(C)cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C 587749614 DWCIGJWRBPBAHE-ZAMGYDSWSA-N 471.370 5.406 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc(-c4c(N5CCCC5)nnc(C)c4C)n3)c2C)c1 587924415 XKZBWTSYPMPEFS-UHFFFAOYSA-N 475.687 6.614 10 1 JKCF CCN(CC)c1ccc([C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2N)cc1F 963140898 NLJXMIWLGKOUBC-MHZLTWQESA-N 477.580 5.059 10 1 JKCF CC(=O)Nc1ccc(-n2c(C)cc([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c2C)cc1 587753651 WBYFRBLEVDDJDH-RZFZLAGVSA-N 470.386 5.578 10 1 JKCF COc1ccc(-n2c(-c3ccccc3)cc3c2CCC[C@@]32N[C@@H](C)Cc3c(OC)ccc(OC)c32)cc1 963641854 XWXJNLLEHCVDCB-GFJKYASSSA-N 494.635 6.284 10 1 JKCF [N-]=[N+]=N[C@@H](c1ccccc1)[C@H](NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1 95568490 KOANGXZXIAMSDX-UXHICEINSA-N 478.396 7.247 10 3 JKCF Cc1ccccc1C(=O)Oc1cccc2c1C(=O)c1cccc(OC(=O)c3ccccc3C)c1C2=O 13558881 UAMWVGCIUOHWPD-UHFFFAOYSA-N 476.484 5.517 10 1 JKCF COc1ccc2c(c1)C(=O)N1CCc3c(n(C(=O)c4ccc(Cl)cc4)c4ccccc34)[C@H]1N2C 95554539 XAAIKHHIVQWTEK-VWLOTQADSA-N 471.944 5.139 10 1 JKCF CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CC[C@]12O[C@@]1(C)C(=O)c1ccccc1C2=O 253635250 SIMSLAZXHHEKKY-XEKQUTDXSA-N 468.722 8.449 10 1 JKCF CCOC(=O)COc1ccc(-c2nc(-c3cc(C)n(-c4cccc(SC)c4)c3C)cs2)cc1 587924409 XCVITPPLTOMGCV-UHFFFAOYSA-N 478.639 6.548 10 1 JKCF CC(C)c1cccc(C(C)C)c1NC(=O)NC[C@@H](NCc1ccc(N(C)C)cc1)c1ccccc1 13737271 ARQJRBOKOVYIDP-MUUNZHRXSA-N 472.677 6.652 10 1 JKCF CCCCNC(=O)c1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3nc12 26938201 XPZQJWWFLVRIPT-UHFFFAOYSA-N 492.601 5.042 10 1 JKCF Nc1ccc(Oc2ccc3nc([C@H](NS(=O)(=O)c4ccc(F)cc4)c4ccccc4)[nH]c3c2)cc1 587169603 DMAQKVZNTFTGTC-RUZDIDTESA-N 488.544 5.144 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cc(OC(F)(F)F)c(Cl)cc3[nH]1)[C@H]1CC=C[C@@H]21 587272459 TWZFVPMFXSNMNM-UFYHVXEKSA-N 464.831 6.158 10 1 JKCF Cc1cc(C=O)c(C)n1-c1cccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1 587342046 LHZUCCWDASZNRW-LMSSTIIKSA-N 469.512 6.026 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2cc(Cl)ccc2O)(c2ccccc2Cl)N1 587700693 VUWBMAYEGZKXSF-VERVWZFWSA-N 481.192 6.427 10 1 JKCF Cc1cccc(Cn2c(C)c([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c3ccccc32)c1 587759287 ZWBUKNPTSCQKEO-CBZJRKILSA-N 477.421 6.832 10 1 JKCF COc1ccc(Oc2ccc(-c3cnc(-c4cc(O)c(O)c(Br)c4)o3)cc2)cc1 1857533640 RZWPNBQQEXTLHB-UHFFFAOYSA-N 454.276 5.983 10 1 JKCF CC1(CCCCn2ncc3ccccc32)COC(c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)OC1 13755461 HZEGFDPXZGXAJK-UHFFFAOYSA-N 492.623 7.016 10 1 JKCF COCCn1c(-c2ccc(N3CCCC3)cc2)nc2c(NCc3cccc(Cl)c3)ncnc21 82181179 LUNVWLGTNYGQCN-UHFFFAOYSA-N 462.985 5.005 10 1 JKCF Cc1c([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc2n1Cc1ccccc1F 587730054 WRRHHFDGQBYVMN-PVPMGCCUSA-N 481.384 6.662 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(C(=O)C(=O)c3ccccc3)cc2)N1 587815869 QUZBRAGDCAHIQZ-ODCWNRFASA-N 466.350 5.452 10 1 JKCF Cc1cc(-c2csc([C@H]3CCCN(C(=O)OCc4ccccc4)C3)n2)c(C)n1-c1ccccc1F 587922339 ORFHVPIJWRVXJT-QFIPXVFZSA-N 489.616 6.873 10 1 JKCF CC[C@H]1Cc2c([nH]c3ccccc23)[C@]2(C=C(c3ccc(O)c(O)c3)Oc3c2ccc2ccccc32)N1 962947714 OHCCCBJABJDKOK-PKHCJMHPSA-N 474.560 6.334 10 1 JKCF COc1ccc([C@@H]2CC(c3ccc(O)c(C)c3)=NN2C(=S)Nc2ccccc2C)cc1OC 28653270 HGBZLVIOCRPYGL-QFIPXVFZSA-N 461.587 5.574 10 1 JKCF O=C(N[C@@H](C(=O)N[C@@H]1CCCc2ccccc21)c1cccnc1)c1ccc(/N=N/c2ccccc2)cc1 148552628 GKXJSIGQOBPNQC-LTXIKHHGSA-N 489.579 6.162 10 1 JKCF O=C1c2ccccc2C(=O)c2c1ccc1nc(COc3ccc(Cl)cc3Br)[nH]c21 586977606 ZCBFCFZXUKZOGP-UHFFFAOYSA-N 467.706 5.333 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(Br)cc(Br)c2O)N1 587675297 AVPMZRSDFFOLNB-NZFNHWASSA-N 493.996 5.442 10 1 JKCF Cc1ccc(C)c(Cn2c(C)c([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c3ccccc32)c1 587758469 XRGJNJSPSSNYNT-KWMCUTETSA-N 491.448 7.140 10 1 JKCF COc1cccc(-n2c(C)cc3c2CC(C)(C)C[C@]32c3ccsc3CCN2Cc2ccco2)c1 962709777 OLRATQXGCKKFDA-LJAQVGFWSA-N 472.654 6.723 10 1 JKCF Cc1ccc(-c2cc(C(F)(F)F)ccc2OCc2ccccc2)n1-c1ccc(F)c(C(=O)O)c1 28707629 JRMJVDKGJFBVRT-UHFFFAOYSA-N 469.434 6.888 10 1 JKCF CN(C)c1ccc(CN2CCCC[C@@H](NC(=O)c3cc(-c4ccccc4Cl)cs3)C2)cc1 45201483 DJVRJXHKZLPILB-OAQYLSRUSA-N 468.066 5.919 10 1 JKCF CC(=O)Oc1c(/N=N/c2ccc(C3=N/C(=C/c4ccc(F)cc4)C(=O)O3)cc2)ccc2ccccc12 95602269 YSJFJLVKRIIGBM-FULHLAJSSA-N 479.467 6.664 10 1 JKCF Nc1ccc(Oc2ccc3nc(CCn4cc(Br)c(C(F)(F)F)n4)[nH]c3c2)cc1 587118860 QOMVDJIKMARFAZ-UHFFFAOYSA-N 466.261 5.158 10 1 JKCF CCOC(=O)c1cc(Br)c2[nH]c([C@@H]3Nc4c(C)cc([N+](=O)[O-])cc4[C@H]4C=CC[C@@H]43)nc2c1 587271502 DNAMWGQEBVZKOT-AUSJPIAWSA-N 497.349 5.545 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3ccc(Oc4ccc(N)cc4)cc3[nH]1)[C@H]1CC=C[C@@H]21 587275730 GCSXDMDDMKSGCN-RNHFSVANSA-N 453.502 5.981 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(N3CCCC3)cc2C(F)(F)F)N1 587709699 CENKPLTWFGNPGP-ODXCJYRJSA-N 457.309 5.831 10 1 JKCF COc1cc(O)c([C@]2(/C=C/c3ccccc3)N[C@H](C)Cc3ccc(F)c(Br)c32)c(O)c1 587806251 HDDACDNXRXSLLU-FCYMUGNBSA-N 484.365 5.499 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc(-c4ccc(Nc5nc(C)cs5)cc4)n3)c2C)c1 587925883 VKZSKHIPYDLPDG-UHFFFAOYSA-N 488.707 8.115 10 1 JKCF Cc1cccc2c1[C@H](c1ccc(C(C)(C)C)cc1O)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963904317 RCPKLURNSOTULK-DVECYGJZSA-N 453.579 5.724 10 1 JKCF CC(C)=CCCC(C)=CC[C@]1(O)C(=O)c2cc(O)c(C)c(O)c2C(=O)[C@]1(Cl)CC=C(C)C 2356626362 VGHMRYUOZDKQTD-FTJBHMTQSA-N 460.998 5.933 10 1 JKCF O=C1O/C(=C\c2cc(C(F)(F)F)ccc2Cl)C(O)=C1c1ccc(N2CCOCC2)c(F)c1 28567816 SLEMINBFDUIZIX-WQRHYEAKSA-N 469.818 5.202 10 1 JKCF O=C1N=C(N2N=C(c3ccccc3)C[C@H]2c2ccccc2O)S/C1=C\c1ccccc1Cl 40404692 MVUMOMBFMYUQBG-KUOTXRDYSA-N 459.958 5.867 10 1 JKCF CC[C@@H](C)Cn1c(-c2ccc(N3CCCC3)cc2)nc2c(NCc3ccccc3C)ncnc21 82180216 TWLAVEFFOHHLPV-HXUWFJFHSA-N 454.622 6.060 10 1 JKCF Cc1nn(-c2ccccc2)c(Oc2ccccc2)c1/C=C1\SC(=S)N([C@H](C(=O)O)C(C)C)C1=O 95584902 AXLONGBXLCXBPU-URBQWANRSA-N 493.610 5.283 10 1 JKCF COc1ccc(/C=C2\SC(=S)N(CCCC(=O)NCC34CC5CC(CC(C5)C3)C4)C2=O)cc1 95771723 WQWRVWIQPLVCAE-UUYOSTAYSA-N 484.687 5.009 10 1 JKCF CC(C)Oc1cc2nc([C@H]3Nc4ccc(Cl)cc4[C@H]4C=CC[C@H]43)[nH]c2cc1Br 587078535 VAKCXZFDZNBCHD-QTCYRWPVSA-N 458.787 6.593 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc(-c4cccc(Oc5ccccc5)c4)n3)c2C)c1 587924150 IIFKIUMYKULWJR-UHFFFAOYSA-N 468.647 8.399 10 1 JKCF COC(=O)c1cc(-n2c(C)ccc2-c2ccc(SC)cc2)c(Cl)cc1Br 587938066 YJEOWPIMCASDTD-UHFFFAOYSA-N 450.785 6.377 10 1 JKCF CN(C)c1ccc(/C=C/c2cc(/C=C/c3ccc(N(C)C)cc3)n(-c3ccc(F)cc3)n2)cc1 653727898 HZPIUPPQMJDPKP-KYSZAUAASA-N 452.577 6.484 10 1 JKCF O=C(O)[C@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@H](c2cc(-c3ccccc3)cc(Cl)c2O)N1 962699562 PKBVJYKEHHEFMG-WOJBJXKFSA-N 465.830 5.559 10 1 JKCF CC[C@H](CC[C@@H](CC(=O)C[C@H](O)CCc1ccc(O)c(O)c1)c1ccc(O)c(OC)c1)CC(C)C 2356769373 CLKDHIMIVSETEX-JCTONOIOSA-N 486.649 6.091 10 1 JKCF C/C(=C\C[C@]12O[C@@]1(CO)C(=O)c1ccccc1C2=O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C 40843968 LNQVWGHNPYNTIE-HCBNQUSASA-N 482.705 7.341 10 1 JKCF CC(C)C[C@@H](Cc1cccc(Br)c1)c1nc2ccc(Oc3ccc(N)cc3)cc2[nH]1 586983158 WLTBKYXZGZGWOI-SFHVURJKSA-N 464.407 7.072 10 1 JKCF CN(C)c1ccc(-c2[nH]c3cccc([N+](=O)[O-])c3c2-c2nc3ccccc3c3ccccc23)cc1 587646743 JRFWMRFBWUAZAK-UHFFFAOYSA-N 458.521 7.178 10 1 JKCF CCOC(=O)c1ccc(-n2c(C)cc([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c2C)cc1 587751266 LUTMPAHQNKGCBF-SHACYNPGSA-N 485.397 5.796 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2C(c2ccc(N(C)C)cc2)(c2ccc(N(C)C)cc2)N1 587751954 CEJCTKLMFDGRTE-QGZVFWFLSA-N 482.441 5.546 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc3c4c(c2)C(C)(C)CCN4CCC3(C)C)N1 587791279 LAGZYWFTJKYZAO-CMJOXMDJSA-N 471.458 6.381 10 1 JKCF COc1ccc([C@H](NC(=O)COc2ccc(Cl)c(C)c2)c2cc(Cl)c3cccnc3c2O)cc1 40935490 RNNIXVAWQNHZMR-DEOSSOPVSA-N 497.378 5.849 10 1 JKCF CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)CN2CCc4c([nH]c5ccccc45)[C@H]2N3C)cc1 169341065 RJRXXGIZPLYCKG-NDEPHWFRSA-N 466.585 6.409 10 1 JKCF CN(C)c1ccc([C@H](O)[C@@]2(c3ccccc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587573648 UBZZFOYAHNSBCY-IGBKUBFESA-N 467.521 5.049 10 1 JKCF CCOC(=O)[C@]1(C(C)=O)[C@@H](c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2ccccc2OC)cc1 40898010 CFBMDECFEBMRPQ-VPHKQAPASA-N 486.572 5.629 10 1 JKCF CNCc1ccc(CCc2c(O)c(O)c3c(O)cccc3c2/C=C/c2ccc(O)c(O)c2)cc1 85569211 IJAKLKSAOHFPHE-ZRDIBKRKSA-N 457.526 5.043 10 1 JKCF biogenic,in-vitro CO[C@]12C(=O)c3ccccc3C(=O)[C@@H]1C(C1CC1)=C2c1ccc(OC(=O)OC(C)(C)C)c2ncccc12 96934491 ZKPBUOVJUDCXOO-NGQVCNFZSA-N 497.547 5.807 10 1 JKCF O=C1c2ccccc2-c2cc(-c3ccc4c(c3)[C@@H]3C=CC[C@@H]3[C@H](C(=O)O)N4)nc3ccc(O)c1c23 586989343 FSSUUSUKGPKEFL-DEKZCIIQSA-N 460.489 5.357 10 1 JKCF CCCCC[C@@H](CC(=O)C[C@@H](O)CC1(c2ccc(O)c(O)c2)CCCC1)c1ccc(O)c(OC)c1 2356373961 LEIMLSWFQZGYGN-GBXCKJPGSA-N 484.633 6.088 10 1 JKCF CCN(CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2ccc(F)cc2)c1O 28019545 RPYDUDPARSMJJP-UHFFFAOYSA-N 465.956 6.224 10 1 JKCF CCOP(=O)(OCC)[C@H](c1cc(Cl)cc(Cl)c1O)N1CCN(c2ccccn2)CC1 26819012 APPHRMVEPJKIDI-HXUWFJFHSA-N 474.325 5.181 10 1 JKCF COc1ccc(N2CCN(c3nc(CO)cc(Nc4cc(C(C)(C)C)ccc4C)n3)CC2(C)C)cc1 53184472 FLBXIJDIUDDQJW-UHFFFAOYSA-N 489.664 5.432 10 1 JKCF CCOC(=O)CCc1ccc(-c2ccc(OC)cc2)n1-c1ccc(C(=O)Nc2cccnc2)cc1C 84603180 SJRIOZGBIJXQNW-UHFFFAOYSA-N 483.568 5.604 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(Cl)c(I)c2O)N1 587739702 VLZLRBSRSMEIKZ-KWKYVRJSSA-N 496.545 5.175 10 1 JKCF CNc1ccc(NC)c2c1C(=O)c1ccccc1[C@@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 587744728 SPRBMVVLKDJUQS-CANCMXDXSA-N 480.381 5.042 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc3c(c2)CCN3Cc2ccccc2)N1 587767500 RDQVOIPPXLGSCK-IVCQMTBJSA-N 451.383 5.775 10 1 JKCF Cc1cc(-c2csc([C@@H]3CN(C(=O)OCc4ccccc4)CCO3)n2)c(C)n1-c1ccccc1F 587922611 REUSRVYLFQQUKO-VWLOTQADSA-N 491.588 6.067 10 1 JKCF CSc1ccc(-c2ccc(C)n2-c2cccc(-c3ccc(OCc4ccccc4)cc3)c2)cc1 587937775 NQTXPEPRBIKKBV-UHFFFAOYSA-N 461.630 8.421 10 1 JKCF CN1c2ccc(OC(=O)NCCCCCCN3CCCCC3)cc2CN2CCc3ccccc3[C@@H]21 1857600079 GHSNUWWKAOQNSM-MUUNZHRXSA-N 476.665 5.328 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3ccc(I)cc3[nH]1)[C@@H]1CC=C[C@@H]21 587275865 HDKGQKRIXHIMTC-LPMFXHHGSA-N 472.286 5.211 10 1 JKCF Cc1c(OCc2ccccc2)ccc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c1O 587801845 OBNFPPKGEIUNRI-BZQUYTCOSA-N 470.382 5.979 10 1 JKCF COc1ccc(-c2ccc(CCC(=O)O)n2C[C@H](c2cccc(Br)c2)N(C)C)cc1 587940274 ODQFAZQEHGGAHQ-HSZRJFAPSA-N 471.395 5.246 10 1 JKCF Cc1ccc(-c2cc(-c3ccsc3)ccc2OCc2ccccc2)n1-c1cccc(C(=O)O)c1 40763110 GJQTXTVYIOQFCT-UHFFFAOYSA-N 465.574 7.458 10 1 JKCF COc1ccc(N2CCN(c3nccc(Nc4cc(C(C)(C)C)ccc4C)n3)CC2(C)C)cc1 53199537 IKMIBOYNXZGHRL-UHFFFAOYSA-N 459.638 5.940 10 1 JKCF CCCCCNc1ncnc2c1nc(-c1ccc(N3CCCC3)cc1)n2CC[C@H]1CCCN1C 82186387 QKNAKUSWFGBKTN-JOCHJYFZSA-N 461.658 5.180 10 1 JKCF Cc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n1-c1ccc(Br)cc1 587500785 XZQCFOYGXZFGKS-DEOSSOPVSA-N 450.376 6.442 10 1 JKCF Cc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)n1-c1ccc2c(c1)OCCO2 587574116 ASAZWZDBSNBTIT-NAKRPHOHSA-N 469.493 5.274 10 1 JKCF CCCCc1ccc(-n2c(-c3ccc(OC)cc3)cc3c2CC(C)(C)CC3=O)c(Br)c1 587936118 KHGQPEYOWXXPDO-UHFFFAOYSA-N 480.446 7.413 10 1 JKCF CC1=CC[C@@H]2C(C)(C)C[C@H](O)C[C@]2(C)[C@H]1CC[C@@H](C)CCOC(=O)C=Cc1ccc(O)c(O)c1 2356516801 KFJOEAITVTUVHW-VHWJLHRRSA-N 470.650 6.230 10 1 JKCF Cc1cnc(SC[C@@]2(c3ccc(Cl)cc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)s1 587610880 HLALYRQDXIURKH-BWKNWUBXSA-N 496.009 6.460 10 1 JKCF Cc1ccc(O)c([C@]2(c3ccccc3Cl)N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587701716 XQYSWPXSEYNHMQ-FATZIPQQSA-N 460.774 6.082 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(Cl)cc(I)c2O)N1 587738832 RALMHYXDPZSSTH-KWKYVRJSSA-N 496.545 5.175 10 1 JKCF O=C1c2ccccc2C(=O)c2c1ccc1nc(/C=C/c3ccc(OCc4ccccc4)cc3)[nH]c21 587783890 IMGKUAPQWLBJCI-SFQUDFHCSA-N 456.501 6.088 10 1 JKCF Oc1ccc([C@H]2c3c(F)cccc3C[C@H]3CCCN23)c(O)c1Cc1ccc(Cl)cc1Cl 963098701 GWUKIJYFOHWIRJ-OSPHWJPCSA-N 458.360 6.244 10 1 JKCF Oc1c([C@@]2(c3cnn(-c4ccc(F)cc4)c3)c3c(F)cccc3C[C@H]3CCCN32)ccc2ccccc12 963100675 KOSATTJUBHEMSO-NJHZRGNWSA-N 493.557 6.322 10 1 JKCF CC(C)c1cccc(C(C)C)c1NC(=S)[C@H]1c2ccccc2COc2ccc(Br)cc21 27890093 WQWQAAVFACNXIO-VWLOTQADSA-N 494.498 8.160 10 1 JKCF COc1ccc(Nc2c(-c3ccc4nccnc4c3)c(C)nn2C2CCCCC2)c(C(=O)O)c1 64548489 WHKXUARDLLUFHJ-UHFFFAOYSA-N 457.534 5.757 10 1 JKCF CCN(CC)S(=O)(=O)c1ccc2nc([C@H]3Nc4ccc(Cl)cc4[C@H]4C=CC[C@H]43)[nH]c2c1 587079216 BHKTUKLBLSZPOW-JKSBSHDWSA-N 456.999 5.073 10 1 JKCF Cc1ccc(-n2c(-c3ccccc3)cc3c2CCC[C@@]32NC[C@H]3CC(=O)N(C)c4cccc2c43)cc1 963015732 AFEWRDOAOVGOPV-HEIROHQZSA-N 473.620 6.086 10 1 JKCF COc1ccc(O)c([C@]2(CC(=O)c3ccccc3)c3cccc(Br)c3CCN2C)c1 963288431 AWHYLDANXDGCJE-VWLOTQADSA-N 466.375 5.168 10 1 JKCF CC(C)=CCCC(C)=CCC(C[C@]1(O)C(=O)c2cc(O)cc(O)c2C(=O)[C@]1(C)Cl)=C(C)C 2356716685 UUMRLFAHEFYGJM-UIOOFZCWSA-N 460.998 6.015 10 1 JKCF C/C(=C\[C@@H](O)[C@@]12O[C@@]1(C)C(=O)c1ccccc1C2=O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C 195221040 ZOTFPQWWPINASM-JGVIGYMSSA-N 482.705 7.340 10 1 JKCF Cc1ccc(Oc2ccc(NC(=O)CN3C(=O)/C(=C/c4cccc(O)c4O)SC3=S)cc2)cc1 299834682 BXEYEGVRESMXSL-BKUYFWCQSA-N 492.578 5.038 10 1 JKCF Cc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n1-c1ccc(I)cc1 587503771 IKTYSQBXVAHGMG-DEOSSOPVSA-N 497.376 6.284 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@@H](c3ccc(O)cc3)Oc3cc(O)cc(O)c32)N1 587829362 BYEATCKPMYIFNB-ZUSUBWNISA-N 486.337 5.007 10 1 JKCF COc1cc(O)c2c(c1)O[C@H](c1ccccc1)C[C@@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 587835386 WGPIANAJRRIZTE-RJZKYMFLSA-N 484.365 5.604 10 1 JKCF COc1cc(O)c(C2=NN(C(=S)Nc3ccccc3)[C@@H](c3cccc4ccccc34)C2)c(OC)c1 1772578317 HSWCAEOLCLCOMX-XMMPIXPASA-N 483.593 6.111 10 1 JKCF CN(C)c1ccc(C(=Cc2cc(-c3ccccc3)cc(-c3ccccc3)[o+]2)c2ccc(N(C)C)cc2)cc1 13305317 IQCWBJTXDDGDME-UHFFFAOYSA-N 497.662 8.616 10 1 JKCF Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccc(Br)cn3)cc2)cc(C)c1O 103279593 HLZXDZBEEGLJKL-GHVJWSGMSA-N 461.341 5.383 10 1 JKCF Cc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)n1-c1ccc(F)c(F)c1F 587558812 USCJWWNOGHBFCB-LVXARBLLSA-N 465.427 5.920 10 1 JKCF COc1ccc(/C=C/[C@]2(c3ccccc3O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587808109 NNFAVBRMGFKSPF-CULACBJRSA-N 468.366 5.794 10 1 JKCF COc1ccc2c(c1OC)[C@@H](c1cc(Cl)cc(Cl)c1O)N(C(=O)c1ccccc1N)CC2 963161130 XHGKDTBIYNXKLX-OAQYLSRUSA-N 473.356 5.086 10 1 JKCF COc1cc(O)c2c(=O)c3cc(CC=C(C)C)c(O)c(O)c3oc2c1CC=C(C)CCC=C(C)C 2356736993 IFIXCYWLTZMGQX-UHFFFAOYSA-N 478.585 6.816 10 1 JKCF CCOc1cccc([C@H]2C=C(c3ccc4c(c3)OCO4)N[C@H](c3ccc(Cl)cc3)N2)c1O 2934307 POKXUTGIOFTUBF-NLFFAJNJSA-N 450.922 5.147 10 1 JKCF COc1ccc(C(=O)N[C@H](c2ccc(Cl)cc2Cl)c2cc(Cl)c3cccnc3c2O)cc1 6397370 QVNAHIYRPRUQQY-OAQYLSRUSA-N 487.770 6.429 10 1 JKCF CCN(CCNC(=O)OC(C)(C)C)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O 45288151 LAIGMFSLOZCJSF-UHFFFAOYSA-N 471.001 5.684 10 1 JKCF CC(C)Cn1c2ccc([C@H]3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3 49045645 VHQCXUVWFNWJBR-XMMPIXPASA-N 468.601 5.435 10 1 JKCF CN1CCC[C@H]1CCn1c(-c2ccc(N3CCCC3)cc2)nc2c(NCc3ccccc3)ncnc21 82178368 TYBNHOWYZLYMJJ-DEOSSOPVSA-N 481.648 5.190 10 1 JKCF COc1ccc(Oc2cccc(/C=C3\SC(=S)N([C@@H](Cc4ccccc4)C(=O)O)C3=O)c2)cc1 96923602 XPPZVXAFHUQMFB-NRPPHEFGSA-N 491.590 5.385 10 1 JKCF O=C1c2ccccc2C(=O)c2c1ccc1nc(/C=C\c3cccc(I)c3)[nH]c21 587184315 QSFBYRNYCOLMMU-FLIBITNWSA-N 476.273 5.113 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(Br)cc(Br)c2O)N1 587679543 QXAXZDHDFGSGSY-KWKYVRJSSA-N 493.996 5.442 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(Br)cc(OC(F)(F)F)c2O)N1 587718252 HVDIOFAQPJCOMX-ZIDLFYJRSA-N 499.096 5.579 10 1 JKCF COC(=O)c1cccc(-n2c(C)cc([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c2C)c1 587751739 OHIGFHTVLIWUDB-ZAMGYDSWSA-N 471.370 5.406 10 1 JKCF COc1ccc(/C=C/[C@]2(c3ccccc3O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587808114 NNFAVBRMGFKSPF-MERRBPPBSA-N 468.366 5.794 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C(c3ccccc3)Oc3c2ccc(O)c3O)N1 587839970 VZLQZKVTZRFUAR-OZAJXLCCSA-N 468.322 5.211 10 1 JKCF Cc1cc2c(n1-c1cc(F)cc(F)c1)CC(C)(C)C[C@]21c2c(F)cccc2C[C@@H]2CCCN21 963112418 SNSOWIHCUKYYKZ-RBTNQOKQSA-N 450.548 6.440 10 1 JKCF CC1(CCCCN2CCOCC2)COC(c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)OC1 13755453 BNLWYTFABGODBZ-UHFFFAOYSA-N 461.606 5.298 10 1 JKCF O=C1c2ccccc2C(=O)N1CCCCCCCCCNc1c2ccccc2nc2ccccc12 14946325 GCWZDWSWXHKWHX-UHFFFAOYSA-N 465.597 6.827 10 1 JKCF CC(=O)c1cccc(-n2c(C)cc([C@H]3N[C@H](C(=O)O)Cc4cc(C(F)(F)F)c(Cl)cc43)c2C)c1 963175325 GVPNGAWZPHGMRH-XZOQPEGZSA-N 490.909 5.657 10 1 JKCF O=C(N[C@@H](c1cn(-c2ccccc2)nc1-c1ccccc1)c1c(O)ccc2ccccc12)c1ccccc1 98084231 MFAYLJUTQVQVFO-YTTGMZPUSA-N 495.582 6.918 10 1 JKCF CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@H](C)C[C@@H](F)[C@@]12O[C@@]1(C)C(=O)c1ccccc1C2=O 169311917 WTGQWLUSXMCIFY-VNTCWCRNSA-N 486.712 8.397 10 1 JKCF Cc1cc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)c(C)n1-c1ccc(C(=O)O)cc1 586986586 DBMPKMLEFNUZNF-UHFFFAOYSA-N 460.489 5.925 10 1 JKCF Nc1ccc(Oc2ccc3nc(-c4csc(-c5cc(Cl)cc(Cl)c5)n4)[nH]c3c2)cc1 587015243 IFCPMBJSEPBBJE-UHFFFAOYSA-N 453.354 7.035 10 1 JKCF CN(C)c1ccc(N=Nc2ccc(-c3nc4c([N+](=O)[O-])c(Br)ccc4[nH]3)cc2)cc1 587196338 SWAJSFCEQHURKV-UHFFFAOYSA-N 465.311 6.382 10 1 JKCF CCN(Cc1ccccc1)c1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587741570 ODTWOYLVFIZKBF-CRICUBBOSA-N 453.399 6.238 10 1 JKCF COc1ccc([C@@H]2CC(c3ccc4ccccc4c3O)=NN2C(=S)Nc2cccc(OC)c2)cc1 1857576036 NGAGJZYKTLEWKK-SANMLTNESA-N 483.593 6.111 10 1 JKCF O=C(O)c1cc(-c2ccc(/C=C3\SC(=S)N(c4cccc(C(F)(F)F)c4)C3=O)o2)ccc1O 66099415 YTRPTCUJUDZRDY-ZDLGFXPLSA-N 491.468 5.775 10 1 JKCF CC[C@@H](C)Cn1c(-c2ccc(N3CCCC3)cc2)nc2c(NCc3ccc(Cl)cc3)ncnc21 82184950 DTYXKCWFKHTRDV-LJQANCHMSA-N 475.040 6.405 10 1 JKCF O=C(O)CN1C(=O)/C(=C/c2ccc(-c3ccc(OCc4ccccc4)cc3)cc2)SC1=S 95564535 VSARVBFJQHLSGH-HMAPJEAMSA-N 461.564 5.218 10 1 JKCF O=S(=O)(O)CCCC[n+]1c(/C=C/c2c(-c3ccccc3)[nH]c3ccccc23)ccc2ccccc21 96142724 WZSWAABLJDAERT-UHFFFAOYSA-O 483.613 6.114 10 1 JKCF COc1ccccc1-c1ccc(C[C@H]2c3c(O)cc(O)cc3CCN2C(=O)OC(C)(C)C)cc1 103219252 BYZGNZSRSXSTQO-QHCPKHFHSA-N 461.558 5.850 10 1 JKCF Nc1c(/N=N/c2ccc(-c3cccc(C(F)(F)F)c3)nc2)cc(S(=O)(=O)O)c2ccccc12 223769571 XZLPKONXXNPHKL-ZQHSETAFSA-N 472.448 6.165 10 1 JKCF CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)/C=C/[C@]12O[C@@]1(C)C(=O)c1ccccc1C2=O 253636230 WKVUPNLGKXBMIS-UARMNSGNSA-N 466.706 8.225 10 1 JKCF CCCn1cc2c(C(F)(F)F)cc(SCc3nc4ccc(Oc5ccc(N)cc5)cc4[nH]3)nc2n1 587115092 NDIOHAQTDLYFKO-UHFFFAOYSA-N 498.534 6.403 10 1 JKCF CC[C@]1(c2cc(Br)cc([N+](=O)[O-])c2O)N[C@@H](C)Cc2cc(Br)c(F)cc21 587679231 MSPADGCSLPZICQ-YYSFKGJASA-N 488.151 5.152 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccc(Cl)cc1Oc1cc(O)cc(O)c12 587695189 IMCQKUZVXIDWKX-ZQJOYCHOSA-N 476.729 5.585 10 1 JKCF COC(=O)c1ccc(-n2c(C)cc([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c2C)cc1 587749249 DAODHAIQMUQYQO-NPMABZOXSA-N 471.370 5.406 10 1 JKCF CCc1nc2c(C)cc(C)nc2n1Cc1ccc(N(CC)[C@H](C(=O)O)c2ccccc2Cl)cc1 13732547 CQVZPQFZYLIETQ-VWLOTQADSA-N 477.008 5.964 10 1 JKCF C[C@H](CCC(=O)NC1CC1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](N=[N+]=[N-])CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C 118921361 UIDGVCLZAZGDDY-WPCHVMELSA-N 456.675 5.990 10 1 JKCF CCCc1c(O)ccc2c1O[C@](C)(c1c(C)[nH]c(N=Nc3cccc(C(=O)O)c3)c1C)CC2=O 587482349 IPUDRBCNUVCLFC-SANMLTNESA-N 461.518 6.284 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(Br)c(Cl)c(Cl)c2O)N1 587674678 YYNGGPNTBTVJBN-NPMWZIQKSA-N 483.990 5.987 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2cc(Cl)ccc2O)(c2ccccc2Cl)N1 587695084 JAXDVJDDQFOIOV-IPQOISQHSA-N 481.192 6.427 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1cc3ccccc3cc1Oc1cc(O)cc(O)c12 587838163 AWPYACMJLLCZPO-WHDAMIPWSA-N 492.344 6.084 10 1 JKCF COP(=O)(Nc1ccc(Nc2c3ccccc3nc3cc(Br)ccc23)cc1)OC 26001892 QNUHFKNNJCCKGV-UHFFFAOYSA-N 472.279 6.707 10 1 JKCF CCCCOc1ccc(C(O)=C2C(=O)N(c3ccc(Cl)cc3)N(c3ccc(Cl)cc3)C2=O)cc1 101066097 KHNXYJVFEUIABW-UHFFFAOYSA-N 497.378 6.436 10 1 JKCF Cc1nnc(-c2ccc(-c3cc(C(=O)Nc4cccc(N5CCOCC5)c4)ccc3C)c(C)c2)o1 40429518 NCEXHVFUAONAAE-UHFFFAOYSA-N 468.557 5.418 10 1 JKCF Cc1cc(C)n2nc(Nc3ccccc3)c(C(=O)Nc3ccc4c(c3)C(=O)c3ccccc3C4=O)c2n1 49793269 JPFHVYMXJGHKAO-UHFFFAOYSA-N 487.519 5.117 10 1 JKCF Cc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1ccc(N(C)C)cc1 587753353 VIJIBRIHSLZLII-JBEBIEQOSA-N 456.403 5.685 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@H]3C(C)(C)CCC[C@]3(C)c3cc(O)c(O)cc32)N1 587833214 MLPRUWGOEXFKBX-WZWAHGMDSA-N 488.441 6.265 10 1 JKCF Oc1c([C@]2(c3cnn(-c4ccc(F)cc4)c3)c3c(F)cccc3C[C@@H]3CCCN32)ccc2ccccc12 963100686 KOSATTJUBHEMSO-VVFBEHOQSA-N 493.557 6.322 10 1 JKCF O=C(CCSC(=S)NCc1cccnc1)c1c[nH]c2ncc(-c3ccc(Cl)cc3)cc12 1857601808 CIVCDPOSKOSHCW-UHFFFAOYSA-N 467.019 5.659 10 1 JKCF CCCCN(c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1)[C@@H](C(=O)O)c1ccccc1 13732471 BTNFFZXSBQBCJY-HHHXNRCGSA-N 470.617 6.091 10 1 JKCF CCCN(CCCCCCN(C)CCOc1ccccc1OC)[C@H]1CCc2c(ccc(O)c2O)C1 26672366 UYJBUIDTYOFWIU-DEOSSOPVSA-N 484.681 5.247 10 1 JKCF FC(F)(F)c1cccc(/N=N/c2ccc(NC[C@@H]3CCCN4CCCC[C@H]34)c3c2CCCC3)c1 32011121 HCOWUAFXTHSHPE-YIODESGFSA-N 470.583 7.676 10 1 JKCF O=C(c1ccc(-c2ccc3c(c2)CCNC3)s1)N1N=C(c2cccnc2)C[C@@H]1c1ccccc1O 71340324 VDCDDVXDIDNVQS-XMMPIXPASA-N 480.593 5.153 10 1 JKCF Oc1ccc(Cl)cc1[C@@H]1C=C(c2ccc3c(c2)OCO3)N[C@H](c2ccc(C(F)(F)F)cc2)N1 2935658 PWJXIDWHNKJAMM-CVDCTZTESA-N 474.866 5.767 10 1 JKCF O=C1/C(=C/c2ccco2)N=C(c2ccccc2)N1c1cc2cc(Sc3ccccc3)ccc2[nH]1 6040769 BGAAASLCWGIBDS-BWAHOGKJSA-N 461.546 6.747 10 1 JKCF CCCN1CCc2c(Br)ccc(O)c2[C@@H]1Cc1cc(OC)ccc1Br 13805180 BZIBNCUWDSRNQB-SFHVURJKSA-N 469.217 5.478 10 1 JKCF CNc1cc(NC(=O)OC)ccc1Nc1c2ccc(Br)cc2nc2c(OC)cccc12 29339292 BPBLUMRKKWKWBF-UHFFFAOYSA-N 481.350 6.123 10 1 JKCF CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@H](C)C[C@H](F)[C@]12O[C@@]1(C)C(=O)c1ccccc1C2=O 40843800 WTGQWLUSXMCIFY-NWAOTRDCSA-N 486.712 8.397 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](/C=C\c2ccccc2)(c2cc(Cl)ccc2O)N1 587695500 BMCIHOQTTQAPGY-VXCZBXPTSA-N 472.785 6.438 10 1 JKCF Cc1c([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc2n1Cc1ccccc1F 587725233 CNOZSBOTYMGQEA-PVPMGCCUSA-N 481.384 6.662 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2cnn(-c3ccccc3)c2)(c2cc(F)ccc2O)N1 587734206 UGEDZSRQZCGIEK-MQNRADLISA-N 496.355 5.445 10 1 JKCF CNc1ccc(NC)c2c1C(=O)c1ccccc1[C@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 587744740 SPRBMVVLKDJUQS-ZJWNCGCPSA-N 480.381 5.042 10 1 JKCF Oc1ccc(OC(F)(F)F)cc1[C@@H]1NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21 963816847 HUZSDKKASPNFKU-QHCPKHFHSA-N 454.448 5.586 10 1 JKCF CCN1CCc2c(Br)ccc(O)c2[C@@H]1Cc1cc(OC)ccc1Br 13805176 OIDAOTIYTAARMN-KRWDZBQOSA-N 455.190 5.088 10 1 JKCF Oc1c(CN2CCCCC2)cc(Cc2cc(CN3CCCCC3)c(O)c3ncccc23)c2ccncc12 26477500 WJEZXIYONPULSN-UHFFFAOYSA-N 496.655 5.757 10 1 JKCF in-vivo Cc1ccc(NS(=O)(=O)c2cccc3c(NC(=O)/C=C/c4ccc(O)c(O)c4)cccc23)cc1 34074716 ZYWLBPMBTNPKCP-RVDMUPIBSA-N 474.538 5.012 10 1 JKCF CN1c2ccccc2C(=O)N2CCc3c(n(C(=O)c4ccc(Cl)cc4)c4ccc(Cl)cc34)[C@H]21 95556997 OCRCOKWXIJXSNW-DEOSSOPVSA-N 476.363 5.784 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2C2(CCN(c3ccc(OC(F)(F)F)cc3)CC2)N1 587720418 NUFBPGMPBPLVDN-ZDUSSCGKSA-N 473.308 5.517 10 1 JKCF Cc1ccc([C@]2(CC(=O)c3ccco3)N[C@H](C)Cc3ccc(F)c(Br)c32)c(O)c1 587831446 WUONQTWYDMJTBH-FATZIPQQSA-N 458.327 5.246 10 1 JKCF Cc1cc2c(n1-c1ccc(Cl)c([N+](=O)[O-])c1)C[C@@H](C)C[C@]21NCCc2c(C(=O)O)cccc21 963134971 VCDDDFHWWSEICB-DLUDVSRJSA-N 465.937 5.017 10 1 JKCF COC(=O)Cn1c(C)c([C@H]2NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)c2ccccc21 963816590 FGUCZPJIXYRPPM-SSEXGKCCSA-N 479.580 5.418 10 1 JKCF CCOc1ccc2c(c1)C(=O)[C@@](Cc1ccncc1)(c1ccc(OC)c(OC3CCCC3)c1)C2=O 13781565 NPKPWDGUSZJCEL-LJAQVGFWSA-N 471.553 5.370 10 1 JKCF CN(C)c1ccc(/C=C/c2ccnc3c2ccc2c(/C=C/c4ccc(N(C)C)cc4)ccnc23)cc1 36381200 VDFZNULLHNZALZ-YDWXAUTNSA-N 470.620 7.256 10 1 JKCF CCOC(=O)[C@]1(C(C)=O)[C@H](c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2ccccc2)cc1 40405216 ZUDRZARDCNDWOW-CSVRKRCMSA-N 456.546 5.620 10 1 JKCF Cc1c([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc2n1Cc1ccccc1Cl 587507627 RPGOQQJNBYBDRQ-MHZLTWQESA-N 455.985 7.237 10 1 JKCF Cc1cc(C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)c(C)n1-c1ccccc1 587657005 POBVOIHVTWFKRQ-UHFFFAOYSA-N 455.464 5.438 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2cnn(-c3ccccc3)c2)(c2ccccc2O)N1 587762032 CPDSFGFZZRZNKQ-IVCQMTBJSA-N 478.365 5.306 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@@H](c3ccccc3)Oc3cc(O)cc(O)c32)N1 587852305 ZTMNAVZMVJYHRN-WZCFGHDDSA-N 470.338 5.301 10 1 JKCF COc1ccc(-c2ccc(CCC(=O)O)n2-c2c([N+](=O)[O-])cc(Br)c(F)c2C)cc1 587944038 XGTUCUUIDLFBED-UHFFFAOYSA-N 477.286 5.288 10 1 JKCF Oc1cc(O)cc(C=Cc2ccc3c(c2)O[C@H]2c4ccc(O)c(O)c4-c4c(O)cc(O)cc4[C@@H]2O3)c1 2356652655 LASDCZDMXGLPGW-NSOVKSMOSA-N 484.460 5.325 10 1 JKCF C[C@H]1N=C(c2ccccc2Cl)c2c(/N=N/c3c(Cl)cc(O)cc3Cl)cccc2NC1=O 29125477 RDEBHAJGLJNSKF-UZQYBIKJSA-N 473.747 6.946 10 1 JKCF Cc1ccc(CNc2ncnc3c2nc(-c2ccc(N4CCCC4)cc2)n3CCc2ccccn2)cc1 82179183 RVPCXSCBBNDZDN-UHFFFAOYSA-N 489.627 5.652 10 1 JKCF CC(C)n1c(O)c(/N=N/C(=O)c2ccccc2NS(=O)(=O)c2cccs2)c2ccccc21 101811152 SPMUCMFPTBCNQN-WCWDXBQESA-N 468.560 5.714 10 1 JKCF CC(C)CC(=O)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]12C 261193285 ZYWWFSAISCCLPT-XYRMFWLFSA-N 472.710 5.744 10 1 JKCF Clc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1nc3c(I)cnc(Cl)c3[nH]1)N2 587078262 MVYXYTOWPAHGJM-RBZYPMLTSA-N 483.140 5.696 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc3c(c2)CCN3Cc2ccccc2)N1 587767501 RDQVOIPPXLGSCK-LMKMVOKYSA-N 451.383 5.775 10 1 JKCF CCN1C(=Cc2ccc3cc(I)ccc3[n+]2CC)C=Cc2ccccc21 1857536820 NAOCNZWZLOGKAU-UHFFFAOYSA-N 453.347 5.646 10 1 JKCF Oc1ccc(Br)cc1[C@H]1C=C(c2ccc3c(c2)OCO3)N[C@H](c2ccc(Cl)cc2)N1 2934321 PVDZFCAGVSMZOV-XXBNENTESA-N 485.765 5.511 10 1 JKCF O=C(O)c1cc(OCc2ccccc2)c2c(c1)C(=O)c1cccc(OCc3ccccc3)c1C2=O 27896236 RHCXWKNSDUXCNX-UHFFFAOYSA-N 464.473 5.318 10 1 JKCF COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)c4[nH]ccc4n3)CC2(C)C)cc1 53239432 UEQAIEGJMRTKEC-UHFFFAOYSA-N 498.675 6.421 10 1 JKCF CCOC(=O)[C@]1(N)[C@@H](Sc2ccccc2)[C@@H]2C[C@@H](c3cccc(Nc4ccc(N)cc4)c3)[C@H]1C2 169308352 UNERZHAOJDVDOW-QJVYPZHWSA-N 473.642 5.557 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)c2ccccc2)(c2ccccc2O)N1 587834905 UKCVAPFAUKTXRW-IZHWHUGBSA-N 454.339 5.345 10 1 JKCF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1ccccc1-n1c(C)ccc1C 587865811 KDFAADCCQGTYQC-UHFFFAOYSA-N 453.464 6.064 10 1 JKCF O=C(O)c1cc2cc(O)c(O)cc2c(C(=O)c2ccc(Oc3cccc(Cl)c3)c(F)c2)n1 13490164 YMYDSFPBWAVJDI-UHFFFAOYSA-N 453.809 5.160 10 1 JKCF CCCCCn1c(-c2ccc(N3CCCC3)cc2)nc2c(NCc3ccc(F)cc3)ncnc21 82185589 DAJCPXPLMIZUIO-UHFFFAOYSA-N 458.585 6.035 10 1 JKCF C=c1c(O)c(O)cc2c1=CC=C1[C@@]3(C)CC[C@@]4(C)CC[C@@](C)(C(=O)OC)C[C@H]4[C@]3(C)CC[C@]12C 169692017 WJLHDYQXCJXZGV-WXPPGMDDSA-N 464.646 5.072 10 1 JKCF CC(C)n1c(O)c(N=NC(=O)c2ccccc2NS(=O)(=O)c2cccs2)c2ccccc21 253977882 SPMUCMFPTBCNQN-UHFFFAOYSA-N 468.560 5.714 10 1 JKCF aggregator O=C1c2ccccc2C(=O)c2c1ccc1nc(-c3cccc(Oc4ccc([N+](=O)[O-])cc4)c3)[nH]c21 587271719 HETPJLGVAHSHFD-UHFFFAOYSA-N 461.433 5.706 10 1 JKCF O=C1c2ccc(O)cc2O[C@@]2(c3ccccc3CSc3ccccc32)[C@@H]1c1ccc(F)cc1 587371382 DFHPROXLNAHJJH-IXCJQBJRSA-N 454.522 6.440 10 1 JKCF COc1ccc(C[C@@]2(c3ccc(O)cc3O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587811204 VWPOHSMPEDIALY-SHACYNPGSA-N 472.354 5.029 10 1 JKCF COc1cc2c(/C=C3/C(=O)Nc4ccc(Cl)cc43)c(Cl)n(Cc3ccccc3)c2cc1C 33917581 IZGYDLPNAWUCBU-CIAFOILYSA-N 463.364 6.806 10 1 JKCF Cc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)n1-c1cccc(Br)c1 587540242 LUFNHHWEBMUDRG-JYFHCDHNSA-N 490.353 6.265 10 1 JKCF Cc1ccc([C@@]2(CC(=O)c3cccc(F)c3)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(O)c1 587730180 IYAHRZWEDBGIER-ODCWNRFASA-N 486.356 5.792 10 1 JKCF Cc1cccc(C(=O)C[C@@]2(c3ccc(C)cc3O)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587824333 ZRZOSLJABHDRLK-QUGAMOGWSA-N 482.393 5.961 10 1 JKCF COc1cc2c(c(O)c1CC=C(C)CCC=C(C)C)CN(CCc1c[nH]c3ccccc13)C2=O 2356334600 KBDZJFMUKPGBBP-UHFFFAOYSA-N 458.602 6.316 10 1 JKCF CCOC(=O)c1cc2c(Cn3ccnc3C)c(O)c(OC)cc2nc1CSc1ccc(F)cc1 45497968 FWRFUHFHIXTVAH-UHFFFAOYSA-N 481.549 5.110 10 1 JKCF O=C1c2oc(-c3ccc(Cl)cc3)cc2Cc2cc(N3CCNCC3)ccc2N1Cc1ccccn1 96270555 BPZRWYHATAWWSF-UHFFFAOYSA-N 484.987 5.156 10 1 JKCF CO[C@@]12C(=O)c3ccccc3C(=O)[C@H]1C(C1CC1)=C2c1ccc(OC(=O)OC(C)(C)C)c2ncccc12 103151841 ZKPBUOVJUDCXOO-AYWVHJORSA-N 497.547 5.807 10 1 JKCF CCCCCCOc1ccc(Br)cc1-c1nc2ccc(Oc3ccc(N)cc3)cc2[nH]1 586982395 UZMIMXHNBZZEIQ-UHFFFAOYSA-N 480.406 7.326 10 1 JKCF O=C1c2ccccc2C(=O)c2c1ccc1nc(-c3csc(-c4cccc(Cl)c4Cl)n3)[nH]c21 587015264 JJGLLLYQXXDLOG-UHFFFAOYSA-N 476.344 6.436 10 1 JKCF Cc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1ccc2c(c1)OCCO2 587750885 KDHVSDAYTNGFSL-RKNYENMMSA-N 471.370 5.391 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(OCc3ccccc3)cc2O)N1 587803787 XZEAMLAZKVIERN-IZHWHUGBSA-N 456.355 5.671 10 1 JKCF COc1ccc(C2=COc3cc(O)cc(O)c3[C@]23N[C@H](C)Cc2cc(Br)c(F)cc23)cc1 587838253 NARLWASMHXBQHT-YMXBGEKHSA-N 498.348 5.219 10 1 JKCF COc1cccc2c3c(cnc12)CCN[C@H]3c1ccc(OCc2cccc(C(F)(F)F)c2)cc1O 963056743 MFJKGUJXRLBCTL-SANMLTNESA-N 480.486 5.782 10 1 JKCF Cc1cccc2c1[C@@H](c1ccc3c(c1)CCCN3C)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963904625 ROKNBGATDJHXBT-PXDATVDWSA-N 450.579 5.103 10 1 JKCF COc1ccc(N2C(=O)/C(=C(/c3ccc(O)c(Br)c3)C(F)(F)F)SC2=S)cc1 84634115 IRBXOORFSIKXLS-CCEZHUSRSA-N 490.322 5.502 10 1 JKCF CC(C)=CCCc1c(-c2cc(O)c(O)cc2O)oc2c3c(cc(O)c2c1=O)OC(C)(C)C=C3 95485991 HCFVHHXYLWEKCW-UHFFFAOYSA-N 450.487 5.365 10 1 JKCF biogenic,in-vitro CC[C@H]1CN2CCc3cc(OC)c(OC)c(O)c3[C@@H]2C[C@@H]1C[C@H]1NCCc2c1[nH]c1ccccc21 238743387 RODNUEHZDGMZOD-DKMQYJSJSA-N 475.633 5.113 10 1 JKCF Cn1c2ccccc2c2cc(CNC(=S)SCc3ccccc3)nc(-c3ccc(F)cc3)c21 474605953 GVNSDJHGVYRZFD-UHFFFAOYSA-N 471.626 6.841 10 1 JKCF Cc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1ccc(F)c(F)c1F 587717651 GKQASINELKFHDO-MLMJSJRWSA-N 467.304 6.037 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(O)c(CN3CCCCCC3)c2)N1 587766480 NLCIOSSYJITEDY-GYCJOSAFSA-N 461.419 5.468 10 1 JKCF COc1cc2c(cc1OC)[C@]1(c3cc(Cl)cc(Cl)c3Oc3cc(O)cc(O)c31)N(C)[C@@H](C)C2 962622249 JVUKCMHTUHGWBY-UOXLDJKESA-N 488.367 5.696 10 1 JKCF Cc1ccc(C)c(Cn2c(C)c([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c3ccccc32)c1 587754786 MPVDEPDNGAXEKY-JMQGSBJISA-N 491.448 7.140 10 1 JKCF COc1cc(/C=C\c2nc3cccc(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)c3[nH]2)cc(O)c1O 587786943 YUSPAOHBQVLAQE-YVMONPNESA-N 487.409 5.563 10 1 JKCF Oc1cc(O)cc(/C=C/c2cc(O)c3c(c2)[C@H](c2cc(O)cc(O)c2)[C@@H](c2ccc(O)c(O)c2)O3)c1 14584334 VDAWNINGWMJAEA-DZFGSKDHSA-N 486.476 5.062 10 1 JKCF C/C(=C\C[C@@]12O[C@@]1(C)C(=O)c1ccccc1C2=O)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C 115607605 KUTXFBIHPWIDJQ-UYPVTOLBSA-N 466.706 8.369 10 1 JKCF COc1cc(-c2ccc(C(=O)O)c(F)c2)cc(-c2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)c1 587147125 HRNOMCKMLQVQOG-UHFFFAOYSA-N 492.462 5.518 10 1 JKCF Cc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)n1-c1cccc([N+](=O)[O-])c1 587574639 GCVNTHNLPZHDMB-OZXSUGGESA-N 456.454 5.411 10 1 JKCF Oc1cc(O)c([C@]2(Cc3ccccc3)c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)c(O)c1 962642984 OVFSQQXLSZYEMP-FKAPRUDGSA-N 478.592 5.037 10 1 JKCF COc1ccc(NC(=S)N2N=C(c3ccc4ccccc4c3O)C[C@H]2c2ccccc2OC)cc1 1857571635 DHGZUETYGVOOEZ-VWLOTQADSA-N 483.593 6.111 10 1 JKCF COc1ccc2c(c1)C(=O)N1CCc3c(n(C(=O)c4ccc(Cl)cc4)c4ccccc34)[C@@H]1N2C 95554538 XAAIKHHIVQWTEK-RUZDIDTESA-N 471.944 5.139 10 1 JKCF Oc1c([C@@H](Nc2ccc(C(F)(F)F)nc2)c2cc(C(F)(F)F)ccc2Cl)ccc2cccnc12 219234703 MHXDFMCFQCOGME-HXUWFJFHSA-N 497.826 7.228 10 1 JKCF O=C1Nc2ccc(-c3csc(-c4ccccc4)n3)cc2/C1=C/c1ccc(N2CCNCC2)cc1 221767118 GBYUXOSCAOITCF-JLPGSUDCSA-N 464.594 5.379 10 1 JKCF CN(C)c1ccc(-c2[nH]c3ccc(S(C)(=O)=O)cc3c2-c2nc3ccccc3c3ccccc23)cc1 587650942 XSLCUKIGESZBAA-UHFFFAOYSA-N 491.616 6.673 10 1 JKCF Cc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(O)c(C23CC4CC(CC(C4)C2)C3)c1 587822041 LDYDADBZMRHVFL-YKLQURAESA-N 484.453 6.694 10 1 JKCF COc1cc(O)c2c(c1)OC(c1ccccc1)=C[C@]21N[C@H](C)Cc2cc(Br)c(F)cc21 587839307 RDASSDFDOXZOED-DLUDVSRJSA-N 482.349 5.514 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc(COc4ccc(Cl)cc4Cl)n3)c2C)c1 587924157 IUALWJVIJPIRFK-UHFFFAOYSA-N 475.466 7.825 10 1 JKCF CC(C)(Oc1ccc(OCCc2ccc(/N=N/c3ccc(C(F)(F)F)cc3)cc2)cc1)C(=O)O 1857539936 IVNPTURJCAQYEW-QVIHXGFCSA-N 472.463 6.984 10 1 JKCF COc1ccc([C@@H]2C=CCN(Cc3ccc(N(C)C)cc3)[C@H](C)C(=O)N2Cc2ccc(F)cc2)cc1 206955624 HBXKMOJAGKWSDK-MNNSJKJDSA-N 487.619 5.431 10 3 JKCF Cc1ccc([C@@H]2NC(c3ccc4c(c3)OCO4)=C[C@@H](c3cc(Br)ccc3O)N2)cc1 2933905 LTFYIDNLJLRFPM-GBXCKJPGSA-N 465.347 5.166 10 1 JKCF O=C(O)Cc1ccc(-c2ccccc2NC(=O)c2cccc(-c3cc(O)c(O)c(O)c3)c2)s1 35276400 XAMINBCJYQBVJF-UHFFFAOYSA-N 461.495 5.078 10 1 JKCF CCOc1cc(C)c(Nc2ccnc(N3CCN(c4ccc(OC)cc4)C(C)(C)C3)n2)cc1C(C)C 53184385 VNDPXVQUPZITOZ-UHFFFAOYSA-N 489.664 6.165 10 1 JKCF O=C(O)c1cccc(-c2ccc(C/N=N/c3nc4nonc4nc3Nc3ccc(F)cc3)o2)c1 169719638 TWOLOLYHPOIYRB-ZZIIXHQDSA-N 459.397 5.138 10 1 JKCF CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)/C=C/[C@@]12O[C@@]1(C)C(=O)c1ccccc1C2=O 253636227 WKVUPNLGKXBMIS-IDEXFFKHSA-N 466.706 8.225 10 1 JKCF Cc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)n1-c1ccc(F)c(F)c1F 587558816 USCJWWNOGHBFCB-RLWLMLJZSA-N 465.427 5.920 10 1 JKCF Cc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)n1-c1ccc(N(C)C)cc1 587578135 QIPDCUPQKXZLFD-LSYYVWMOSA-N 454.526 5.569 10 1 JKCF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@H]2c1cc(C)n(-c2cccc(O)c2)c1C 963833861 YFJVZCKBLGNVCN-AMGIVPHBSA-N 490.600 5.834 10 1 JKCF COc1cc2c(c(O)c1C/C=C(\C)CCC=C(C)C)CN(CCc1c[nH]c3ccccc13)C2=O 1772648114 KBDZJFMUKPGBBP-UDWIEESQSA-N 458.602 6.316 10 1 JKCF C[C@H]1CN(c2ccc(-c3nc(-c4ccc5oc6c(C(=O)O)cccc6c5c4)cs3)cc2)C[C@H](C)O1 64553623 FCGRHUFSNGTRSH-IRXDYDNUSA-N 484.577 6.688 10 1 JKCF Cc1onc(-c2nc3c4c(ccc3[nH]2)C(=O)c2ccccc2C4=O)c1COc1ccccc1Cl 587063329 KOJWMOURJOPTAX-UHFFFAOYSA-N 469.884 5.534 10 1 JKCF Cc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1cccc(Br)c1 587681569 QDEBYWNUOJEISZ-VERVWZFWSA-N 492.230 6.382 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](/C=C/c2ccccc2)(c2cc(Cl)ccc2O)N1 587705644 ZHTBNBNLNYWCRG-RUCKFTRSSA-N 472.785 6.438 10 1 JKCF Cc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1ccc2ccccc2c1 587750368 HXGAQJJBICQCFU-HAWMADMCSA-N 463.394 6.773 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc(Cc4nc(-c5ccc(C)cc5)cs4)n3)c2C)c1 587926441 YJSCGVDQFAECGW-UHFFFAOYSA-N 487.719 7.962 10 1 JKCF O=C1/C(=C/c2ccc(Cl)cc2)SC(=S)N1CCCNc1ccnc2cc(Cl)ccc12 95588875 BWHKGCCHSQEGPB-NDENLUEZSA-N 474.438 6.245 10 1 JKCF CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@](C)(F)/C=C/[C@@]12O[C@]1(C)C(=O)c1ccccc1C2=O 254005283 UGWHWCYPGVOKBI-MWQSOTLTSA-N 484.696 8.317 10 1 JKCF Nc1ccc(Oc2ccc3[nH]c(-c4ccc(NC(=O)c5ccc(Br)cc5)cc4)nc3c2)cc1 586984256 PGRSOXVOKSEQEN-UHFFFAOYSA-N 499.368 6.619 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cc(OC(C)C)c(Br)cc3[nH]1)[C@H]1CC=C[C@H]21 587272030 NPABTPJFFZZFJP-DFFLPILJSA-N 483.366 6.156 10 1 JKCF Cc1ccc2c(c1)C(=O)[C@@]1(CC(=O)c3ccc4c(c3O1)CCCC4)[C@@H](c1ccc(O)c(O)c1)O2 587536281 SZMVMDDRFKLDFV-IZLXSDGUSA-N 456.494 5.006 10 1 JKCF C[C@@H]1Cc2cc(O)ccc2[C@@H](c2ccc(/C=C/C(=O)O)cc2)N1c1ccc(OC(F)(F)F)cc1 653730586 XETBWCKAIKSPRI-RECSBXTASA-N 469.459 5.929 10 1 JKCF Cn1cc(/C=C2/C(=O)Nc3ccccc32)c2cc(Nc3nccc(-c4ccc(F)cc4)n3)ccc21 653836205 DGVVXRGLEZWRQX-OEAKJJBVSA-N 461.500 6.011 10 1 JKCF O=C1c2ccccc2C(=O)c2c1ccc1nc(/C=C/c3cccc(I)c3)[nH]c21 587184312 QSFBYRNYCOLMMU-DHZHZOJOSA-N 476.273 5.113 10 1 JKCF O=C1c2ccc(O)cc2OC2(CCN(c3ccc(OC(F)(F)F)cc3)CC2)[C@@H]1c1ccc(F)cc1 587334838 ZGYPHGHZOUKRFS-HSZRJFAPSA-N 487.449 5.828 10 1 JKCF COc1ccc(N2C[C@H]3CC[C@H]2C[C@@]32Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587341860 XZCXIGKJBOLGND-CWALWUPHSA-N 459.517 5.327 10 1 JKCF COc1ccc(OC)c2c1C[C@H](C)N[C@@]21CCCc2c1cc(-c1ccccc1)n2-c1ccc(C)cc1 963633476 ILFWPKJTWSAFOU-GHRAFVERSA-N 478.636 6.584 10 1 JKCF CCC(=C(CC)c1ccc(O)c(CNC2CCCCC2)c1)c1ccc(O)c(CNC2CCCCC2)c1 1857588297 IESPFZIEDQADLM-UHFFFAOYSA-N 490.732 7.673 10 1 JKCF CC(C)c1ccc([C@H]2[C@@H]3CSCN3[C@@]3(C(=O)Nc4ccccc43)C23C(=O)c2ccccc2C3=O)cc1 64549804 ZTGSCQSPSAJRLD-QRQMUESOSA-N 494.616 5.195 10 1 JKCF CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1cc(Br)cc(Br)c1O 95562040 ADZYUWQSAQYJPF-INIZCTEOSA-N 472.564 5.268 10 1 JKCF Cc1ccc(N2C(=O)/C(=C/N3N=C(c4ccccc4)C[C@H]3c3ccc(N(C)C)cc3)SC2=S)cc1 299831064 NJPAJVKXNSLROR-BIAHXVBSSA-N 498.677 6.118 10 1 JKCF Cc1ccc(COc2ccc([C@]3(C)N[C@H](C)Cc4ccc(F)c(Br)c43)c(O)c2)cc1 587803056 VVBGDHKNVSEERH-CPJLOUKISA-N 470.382 5.979 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc(CCN(C)C(=O)OC(C)(C)C)n3)c2C)c1 587924072 CDMUQYRCDLWIDF-UHFFFAOYSA-N 457.665 6.349 10 1 JKCF Cc1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(Br)cc2OCc2ccccc2)s1 587940018 ILTDXUVLVQHDHI-UHFFFAOYSA-N 496.426 6.873 10 1 JKCF COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(Cc1ccc(F)cc1)c1ccc(Br)cc1O 963635622 NEUBJEWLHVDRCH-MQNRADLISA-N 486.381 5.332 10 1 JKCF CC(=O)N1N=C(c2ccc(OCC=C(C)C)cc2O)C[C@H]1c1ccc(OCc2ccccc2)cc1 64528291 UEJHCQOCAPAVSI-NDEPHWFRSA-N 470.569 6.014 10 1 JKCF COc1ccc(-c2nc(CNC(=S)SCc3ccccc3)cc3c2[nH]c2ccccc23)cc1 474609543 QRUMZKVYCWXITJ-UHFFFAOYSA-N 469.635 6.700 10 1 JKCF COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(-c3ccccc3)cccc12 26847520 JSOQDHUXTPVCPG-UHFFFAOYSA-N 469.566 6.179 10 1 JKCF CC(C)=CCC/C(C)=C\Cc1c([C@@H]2CC(=O)c3c(cc(O)c(CC=C(C)C)c3O)O2)ccc(O)c1O 207785416 SZHDIKOQLFZADP-KMZTUGNJSA-N 492.612 6.959 10 1 JKCF Nc1ccc(Oc2ccc3nc(CSc4nnc(-c5ccc6c(c5)OCO6)o4)[nH]c3c2)cc1 586969408 KLIHBDBUVSANCF-UHFFFAOYSA-N 459.487 5.008 10 1 JKCF Nc1ccc(Oc2ccc3nc(-c4sccc4NS(=O)(=O)c4ccc(F)cc4)[nH]c3c2)cc1 587170614 RLBYYCXOZQWKQW-UHFFFAOYSA-N 480.546 5.606 10 1 JKCF CC(=O)Nc1ccc(-n2c(C)cc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2C)cc1 587580534 YNZAJUYTYUMMEP-LSYYVWMOSA-N 468.509 5.461 10 1 JKCF CCCN1[C@H](C)Cc2ccccc2[C@@]12CCc1cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc12 963259729 UBHWKMZYOWEHPW-YKGWIAGDSA-N 475.677 5.590 10 1 JKCF O=S(=O)(Nc1ccc(O)cc1)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 96914475 DBJMGSSGKAWYEB-UHFFFAOYSA-N 453.523 5.470 10 1 JKCF COc1ccc2c(c1)CC[C@H]1CN(CC[C@H]3CC[C@H](NC(=O)c4ccc5ccccc5c4)CC3)CCN21 253639134 PTRAWPOMIAVCDX-OIFPXGRLSA-N 497.683 5.664 10 1 JKCF COc1cccc(-c2cc(-c3ccc4c(c3)[C@H]3C=CC[C@H]3[C@@H](C(=O)O)N4)nc3c2oc2ccccc23)c1 587362785 KEKFGESEEAOJOA-FONBTEPMSA-N 488.543 6.862 10 1 JKCF CC[C@@H](N=[N+]=[N-])[C@@H](O)[C@]1([C@H](O)c2ccccc2)C(=O)N([C@@H](C)c2ccccc2)[C@H]1c1ccccc1 28822312 VKSLUGMDSPAQJH-JITYDXEOSA-N 470.573 5.501 10 1 JKCF CCOC(=O)c1cc(Br)c2[nH]c([C@@H]3Nc4c(C)cc([N+](=O)[O-])cc4[C@@H]4C=CC[C@@H]43)nc2c1 587271504 DNAMWGQEBVZKOT-QEEYODRMSA-N 497.349 5.545 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(Br)c(Cl)c(Cl)c2O)N1 587672905 ITBWDMHJQDAYPS-WDDATRMLSA-N 483.990 5.987 10 1 JKCF Cc1ccc(C(=O)O)cc1-n1c(C)cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1C 587751275 LUUMUUDABNNBJD-ZLOXQWCVSA-N 471.370 5.626 10 1 JKCF Cc1cc2c(n1-c1ccc(Cl)c([N+](=O)[O-])c1)C[C@H](C)C[C@]21NCCc2c1c(C(C)C)nn2C 962918020 MNHOIUWIQUHGFA-MQNRADLISA-N 468.001 5.176 10 1 JKCF CC(C)(C)c1cc([C@H]2NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)c(O)c(C(C)(C)C)c1 962959288 QXKBLBHMVYSPKC-HSZRJFAPSA-N 475.595 6.747 10 1 JKCF Cc1ccccc1-n1c(C)cc([C@H]2c3c(C)cccc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)c1C 963841322 LGWCOIZKLCOUAS-LXFBAYGMSA-N 488.628 6.437 10 1 JKCF COc1cc([C@H]2CC(=O)c3c(cc(O)c(CCC=C(C)CCC=C(C)C)c3O)O2)cc(O)c1O 2356619104 TWFWJYAFHVXQKU-JOCHJYFZSA-N 468.546 5.849 10 1 JKCF COc1c(-c2ccc(O)c(O)c2C[C@@H]2C(C)=CCCC2(C)C)oc2cc(O)cc(O)c2c1=O 14825107 DKEBDGCVXCFMIM-QGZVFWFLSA-N 452.503 5.216 10 1 JKCF biogenic,in-vitro COc1ccc(-c2cc(=O)n(-c3cccc(Cl)c3)c(N3CCCC3)c2/N=N/c2ccccc2)cc1 103221325 FHOJXOYVCZWRES-NVQSTNCTSA-N 484.987 7.182 10 1 JKCF Cc1ncccc1C(=O)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(C2(C)CCOCC2)cc1 113622627 GWJRFVGBHBERQB-UHFFFAOYSA-N 485.005 5.143 10 1 JKCF CN(C)c1ccc(N=Nc2ccc(-c3nc4c(I)cccc4[nH]3)cc2)cc1 587195804 NMWCKTBHOAHCMU-UHFFFAOYSA-N 467.314 6.316 10 1 JKCF Cc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1ccc(F)c(F)c1F 587717655 GKQASINELKFHDO-STFLBKPXSA-N 467.304 6.037 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(Cl)cc(I)c2O)N1 587737973 ITSGEMSVIUDBGA-ZIDLFYJRSA-N 496.545 5.175 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C(c3ccccc3)Oc3cccc(O)c32)N1 587838571 OAJIQMVUGXIVOD-LFPIHBKWSA-N 452.323 5.505 10 1 JKCF CN1CCN(c2ccc(CNC(=O)c3cccc4c(-c5ccc(F)c(F)c5)coc34)cc2)CC1 61907349 OOWLTILQJBXVKL-UHFFFAOYSA-N 461.512 5.060 10 3 JKCF O[C@@]1(C(F)(F)F)CC(c2ccc(-c3ccccc3)cc2)=NN1c1ccnc2cc(Cl)ccc12 28568399 ZKKJNQIXZJYUGV-XMMPIXPASA-N 467.878 6.421 10 1 JKCF O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1ccc(/C=C/c2ccc(O)c(O)c2)cc1 45262031 TXVRGWLYTBYDLP-OWOJBTEDSA-N 495.145 6.682 10 1 JKCF Cc1cc(/N=N/c2ccc(S(=O)(=O)NCc3ccc(C(F)(F)F)cc3)cc2)cc(C)c1O 103283667 QPYMAZFGGFQMJU-BYYHNAKLSA-N 463.481 5.922 10 1 JKCF Cc1ccc(-c2ccccc2)c(-c2ccc(/N=N/c3cc(S(=O)(=O)O)c4ccccc4c3N)cn2)c1 223774939 HSDAJJHCCKKHDN-QNEJGDQOSA-N 494.576 7.122 10 1 JKCF CCCCC[C@]1(c2c(O)cc(OC)c(Cl)c2O)N[C@H](C)Cc2ccc(F)c(Br)c21 587691770 HVVHLYGYNHBZLU-IPQOISQHSA-N 486.809 6.020 10 1 JKCF Oc1ccc(C=Cc2cc(O)cc3c2[C@@H](c2ccc(O)c(O)c2)[C@@H](c2ccc(O)cc2)O3)cc1 2356680365 FWNQHARNXFOCMU-VSGBNLITSA-N 454.478 5.651 10 1 JKCF CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1cc(Br)cc(Br)c1O 95562041 ADZYUWQSAQYJPF-MRXNPFEDSA-N 472.564 5.268 10 1 JKCF Cc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)n1-c1cc(Cl)ccc1Cl 587540698 BLMAFRGYDPWKAV-JYFHCDHNSA-N 480.347 6.809 10 1 JKCF Cc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1ccc(OCC(=O)O)cc1 587748643 AUNPVEFTTDWUPJ-RKNYENMMSA-N 487.369 5.083 10 1 JKCF Cc1c(F)c(Br)cc([N+](=O)[O-])c1-n1c(CCC(=O)O)ccc1-c1ccc(Cl)cc1 587943168 OSRFIEFNPGJVNK-UHFFFAOYSA-N 481.705 5.933 10 1 JKCF COc1cc2c(cc1OC)[C@](Cc1ccc(Br)cc1)(c1ccc(O)cc1O)N(C)[C@H](C)C2 962615913 AOYCITGGLIGYDN-DXPJPUQTSA-N 498.417 5.240 10 1 JKCF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@@](c3cc(Cl)ccc3O)(c3ccccc3Cl)N12 962671105 RWOVNUHGJQSXBS-SVBPBHIXSA-N 493.390 5.638 10 1 JKCF Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCC3CCNCC3)cc12 1857620284 USDCVHDNYCJAHJ-UHFFFAOYSA-N 495.623 5.401 10 1 JKCF Cc1ccc(-c2csc3ncnc(SCc4nc5ccc(Oc6ccc(N)cc6)cc5[nH]4)c23)cc1 587040333 YQZAWAZBLCDSGW-UHFFFAOYSA-N 495.633 7.210 10 1 JKCF CCN(CC)c1ccc([C@]2(C(F)(F)F)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(O)c1 587707795 WXGMLEWOBFRWTD-YUNKPMOVSA-N 475.324 5.480 10 1 JKCF COc1ccc(/C=C\[C@]2(c3ccc(N(C)C)cc3)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587752251 DNLWSYPISQGDRP-DHFIAYLRSA-N 495.436 6.154 10 1 JKCF Cc1ccc(COc2ccc([C@@]3(C)N[C@@H](C)Cc4ccc(F)c(Br)c43)c(O)c2)cc1 587803057 VVBGDHKNVSEERH-IVCQMTBJSA-N 470.382 5.979 10 1 JKCF COc1cc([C@@H]2C[C@H](O)[C@@H]3CC[C@@H](c4ccc(O)c(CCC(C)C)c4)C[C@H]3O2)cc(O)c1O 2356356156 JOBCVQVHSPADRU-JWCCYWRTSA-N 456.579 5.175 10 1 JKCF Oc1c(CN2CCCCCC2)ccc2c1CCN(CCCCC(c1ccccc1)c1ccccc1)C2 26473777 NCZRIKVJUCWEHH-UHFFFAOYSA-N 482.712 7.129 10 1 JKCF CN(C)c1ccc(/C=C2\SC(=S)N(CCCCNc3ccnc4cc(Cl)ccc34)C2=O)cc1 95591734 YGUHGXAOFXMAAL-HAHDFKILSA-N 497.089 6.048 10 1 JKCF O=C(/N=N/c1c(O)[nH]c2ccc(Br)cc12)c1cc(-c2cccs2)nc2ccccc12 101754045 TVXFWERCMXBBSU-CYYJNZCTSA-N 477.343 6.837 10 1 JKCF CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccc(Cl)nc2)cc1 113626301 HRRJAVIXHMJLTL-UHFFFAOYSA-N 463.386 5.718 10 1 JKCF CCN(CC)c1ccc([C@@]2(C(F)(F)F)N[C@H](C)Cc3ccc(F)c(Br)c32)c(O)c1 587707792 WXGMLEWOBFRWTD-MPBGBICISA-N 475.324 5.480 10 1 JKCF CC(C)c1cccc(C(C)C)c1NC(=O)NC[C@H](Cc1ccccc1)NCc1ccccc1O 13737308 FIAQNKRHOLWVFD-DEOSSOPVSA-N 459.634 6.162 10 1 JKCF O=C1NC(=S)S/C1=C\c1cc(-c2csc3ccccc23)ccc1OCc1ccccc1 36184607 OGEIQYYMXKHXRF-QRVIBDJDSA-N 459.617 6.636 10 1 JKCF O=C1c2ccccc2C(=O)c2c1ccc1nc(/C(=C/c3ccc(F)cc3)c3cccs3)[nH]c21 587164711 VPUGENKWXKYFQZ-XSFVSMFZSA-N 450.494 6.128 10 1 JKCF CN(C)c1ccc(N=Nc2ccc(-c3nc4c(C(F)(F)F)cc(Br)cc4[nH]3)cc2)cc1 587196052 POKMXQLVKOVEPX-UHFFFAOYSA-N 488.311 7.493 10 1 JKCF CSc1ccc(COc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)cc1 13782245 RVZIWJJYODYWFK-NDEPHWFRSA-N 497.616 6.326 10 1 JKCF CCN(CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2cccc(Cl)c2)c1O 28091544 JPNNHICDCHGCJB-UHFFFAOYSA-N 482.411 6.738 10 1 JKCF CC1=C(/N=N/c2ccccc2)N=C(N2Nc3onc(-c4ccccc4)c3[C@@H]2c2ccc(Cl)cc2)NN1 473118731 LJEGIHKVTXIUOP-SZKYFQMISA-N 496.962 6.164 10 1 JKCF Cc1[nH]c(N=Nc2cccc(C(=O)O)c2)c(C)c1[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587590497 SKWWFRWFMSQINB-QDPGVEIFSA-N 497.507 6.328 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(Cl)cc2)(c2cc(F)ccc2O)N1 587729611 HUDTUQIIZLJMLR-AMXDTQDGSA-N 464.737 5.912 10 1 JKCF CCOc1ccc(-n2c(C)cc([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c2C)cc1 587750644 JHXSDAACMQBKGZ-JBEBIEQOSA-N 457.387 6.018 10 1 JKCF C/C(=C\C[C@]12O[C@@]1(CO)C(=O)c1ccccc1C2=O)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C 40843974 LNQVWGHNPYNTIE-ANRPOGKRSA-N 482.705 7.341 10 1 JKCF COc1cc([C@@H]2C[C@H](O)[C@H]3CC[C@@H](c4ccc(O)c(CCC(C)C)c4)C[C@@H]3O2)cc(O)c1O 85596402 JOBCVQVHSPADRU-PAUNGYRCSA-N 456.579 5.175 10 1 JKCF biogenic,in-vitro Nc1ccc(Oc2ccc3nc(-c4ccccc4NS(=O)(=O)c4cc(F)ccc4F)[nH]c3c2)cc1 587139939 AWHZKDZCFZQDPH-UHFFFAOYSA-N 492.507 5.683 10 1 JKCF O=C(C(=O)[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1)c1ccccc1 587348664 ALYAXLZTYLWVRV-ABYGYWHVSA-N 466.464 5.238 10 1 JKCF Cc1ccc(C)c(Cn2c(C)c([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c3ccccc32)c1 587575178 DAWGPRFEVXGCPZ-QLWXXVCSSA-N 489.571 7.023 10 1 JKCF Cc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1ccc(C(=O)O)cc1 587751158 LCJURIHEZVPZED-AMXDTQDGSA-N 457.343 5.318 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@@H](c3ccc(O)cc3)Oc3cc(O)cc(O)c32)N1 587835026 TXYMMWOGWSARSK-WKXDLORISA-N 486.337 5.007 10 1 JKCF Oc1cc(O)cc(C=Cc2cc(O)c(O)cc2-c2c(O)cc(O)cc2C=Cc2ccc(O)c(O)c2)c1 2356412258 LRKNRUGVNBJHFV-UHFFFAOYSA-N 486.476 5.339 10 1 JKCF O=C(CC(=O)N1N=C(c2ccccc2)[C@H](/N=N/c2ccccc2Cl)C1=O)Nc1ccccc1Cl 102970137 NBGWYLQFBQVKMH-XHWLHZJSSA-N 494.338 5.248 10 1 JKCF Cc1c([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc2n1Cc1ccc(Cl)cc1 587695763 JLSVWAKEQGAJJO-PVPMGCCUSA-N 497.839 7.177 10 1 JKCF Cc1cccc(C(=O)C[C@@]2(c3ccc(C)cc3O)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587822182 LQUVAKOMNJLKJR-QLXKLKPCSA-N 482.393 5.961 10 1 JKCF O[C@H](CSc1nnc(-c2ccco2)c(-c2ccco2)n1)Cn1c2ccccc2c2ccccc21 653843475 DOGLAHBMKAGJBY-KRWDZBQOSA-N 468.538 5.653 10 1 JKCF COc1cccc(CNCCCNc2ccnc3cc(Oc4ccc(Cl)cc4)ccc23)c1O 72123478 HEUQEMNEAFXENH-UHFFFAOYSA-N 463.965 5.987 10 1 JKCF Nc1ccc(Oc2ccc3nc(-c4cc(-c5ccco5)n(-c5cccc(Cl)c5)n4)[nH]c3c2)cc1 587068291 PCQULRMBIQXHMY-UHFFFAOYSA-N 467.916 6.704 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cc(OCC(C)C)c(Br)cc3[nH]1)[C@@H]1CC=C[C@H]21 587271307 AIPKYRYCVAKIGH-PXAQALGRSA-N 497.393 6.403 10 1 JKCF COc1cc2c3c(c1)O[C@H](c1cc(C)n(-c4ccc(Br)cc4F)c1C)[C@@H](C2)C3=O 587427248 RIXWTHWVBYVUBK-GAJHUEQPSA-N 456.311 5.493 10 1 JKCF Cc1ccc(C(=O)O)cc1-n1c(C)cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C 587751273 LUUMUUDABNNBJD-ZAMGYDSWSA-N 471.370 5.626 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccc3ccccc3c1Oc1cc(O)cc(O)c12 587841685 NFNVPYPROBQFDT-SRGMZFCMSA-N 492.344 6.084 10 1 JKCF C[C@H]1CCCN(c2ccc([C@@]34c5ccccc5C(=O)N3CCN4C(=O)c3ccc(F)c(F)c3)cc2)C1 1772652401 NKQMWPCANVZAAM-SLQAJWMNSA-N 487.550 5.014 10 1 JKCF Oc1cc(O)cc(/C=C/c2ccc3c(c2)O[C@@H]2c4ccc(O)c(O)c4-c4c(O)cc(O)cc4[C@H]2O3)c1 13384063 LASDCZDMXGLPGW-DPBCGFEQSA-N 484.460 5.325 10 1 JKCF C/C(=C/C[C@]12O[C@@]1(C)C(=O)c1ccccc1C2=O)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C 13540331 KUTXFBIHPWIDJQ-VNXQDLRKSA-N 466.706 8.369 10 1 JKCF in-man CC(=O)Nc1ccc2c(Nc3ccc(NS(=O)(=O)c4ccccc4)cc3)c3cccc(C)c3nc2c1 26847698 AURXKZSEQNYVNT-UHFFFAOYSA-N 496.592 6.199 10 1 JKCF Cc1ccc(/N=N/c2ccc(N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@@H]4C3=O)cc2)cc1 49116519 VKROFTSSNDRLLK-OJPQSPOMSA-N 469.544 6.807 10 1 JKCF O=S(=O)(Nc1cc(Sc2ncn[nH]2)c(O)c2ccccc12)c1ccc(-c2ccccc2)s1 84669513 FSRGQZQTVJPBBR-UHFFFAOYSA-N 480.596 5.344 10 1 JKCF O=C(Nc1ccccc1)N(Cc1ccc(Br)cc1O)c1cc(-c2ccccc2)[nH]n1 169311261 LNCHGKKHSSOPPI-UHFFFAOYSA-N 463.335 5.784 10 1 JKCF CC1=NC(SCc2ccccc2)=N[C@@H](c2ccc(O)cc2O)[C@H]1C(=O)Nc1ccc(C)cc1 169723170 OVJBXXJEHMNNGX-ZEQRLZLVSA-N 459.571 5.466 10 1 JKCF C[C@H](/N=N/c1nc2ccc(C(F)(F)F)cc2s1)c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1 169730124 RMTQSJBFTLPVDL-FONXNOHSSA-N 479.867 7.772 10 1 JKCF O=C(N=Nc1c(O)[nH]c2ccc(Br)cc12)c1cc(-c2cccc3ccccc23)[nH]n1 253961142 KICCTNVHWVLFLA-UHFFFAOYSA-N 460.291 6.103 10 1 JKCF Nc1ccc(Oc2ccc3nc([C@@H]4C[C@@H]5CCCC[C@@H]5N4C(=O)Cc4ccsc4)[nH]c3c2)cc1 587025207 FPLSNYMIUBYQRV-WDNCENIBSA-N 472.614 6.074 10 1 JKCF COc1cc(O)c([C@]2(Cc3ccccc3)N[C@H](C)Cc3cc(Br)c(F)cc32)c(OC)c1 587807300 MQFNUXAIPISEHF-SGANQWHYSA-N 486.381 5.332 10 1 JKCF O=C([C@@H]1Cc2ccccc2[C@](COc2ccc3ccccc3c2)(c2ccc(O)cc2O)N1)C(F)(F)F 962767533 PKDQBNUCVFESHB-RPLLCQBOSA-N 493.481 5.219 10 1 JKCF CCCC[C@@H]1CC[C@](CCc2cc(CNC)c(O)c(OC3CCCC3)c2)(OC(C)=O)C[C@@H]1O 2356752933 GTCPZWOWICNBTE-QURRFSBHSA-N 461.643 5.019 10 1 JKCF CCCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](N=[N+]=[N-])CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C 118921349 LAQMQKHUWKRSET-IQHKTCNBSA-N 458.691 6.238 10 1 JKCF Cc1ccc(C)c(C(=O)c2ccccc2-c2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)c1 586882545 XPNOJBZSWGMITG-UHFFFAOYSA-N 456.501 5.853 10 1 JKCF CC(=O)Nc1ccc(-n2c(C)cc([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c2C)cc1 587753649 WBYFRBLEVDDJDH-RKNYENMMSA-N 470.386 5.578 10 1 JKCF COc1cccc(C=C2C(=O)N(c3ccc(Cl)cc3)N(c3ccc(Cl)cc3)C2=O)c1O 653777920 SGSPSKCVRBOBRU-UHFFFAOYSA-N 455.297 5.086 10 1 JKCF COc1ccc2c(c1OC)[C@@H](Cc1ccc(O)c(O)c1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962675101 GRAMRXSARFZPTJ-LJQANCHMSA-N 487.474 5.116 10 1 JKCF Cc1cccc2c1[C@H](C1=C[C@@H]3c4ccccc4N(C)[C@H]3C=C1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963862861 IOAQLUHQHMLTKN-NDZQKZDNSA-N 486.612 5.771 10 1 JKCF CC(C)c1cc2c(c(O)c1O)C1=CCC[C@](C)(COC(=O)c3ccc(O)c(O)c3)[C@@]1(C)C=C2 13299300 VIWAYXHMGDZRSR-SXOMAYOGSA-N 450.531 5.706 10 1 JKCF biogenic,in-vitro Cc1cc(N2C[C@H](C)N[C@H](C)C2)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12 13671963 DVNOJAJYFIOGBD-SEKNRTTHSA-N 484.522 5.280 10 1 JKCF Cc1ccc(-c2cc(C(F)(F)F)ccc2OCc2ccccc2)n1-c1cccc(C(=O)O)c1 40567110 BGHIUMTVMSHYKR-UHFFFAOYSA-N 451.444 6.749 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1cc(Cl)ccc1Oc1cc(O)cc(O)c12 587698860 ORMIEWQFWTZLFO-STFLBKPXSA-N 476.729 5.585 10 1 JKCF CCCN(c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1C)[C@@H](C(=O)O)c1ccccc1 13732520 AXZWSJDQELCLKP-HHHXNRCGSA-N 470.617 6.010 10 1 JKCF COc1ccccc1-c1ccc(C[C@@H]2c3c(O)cc(O)cc3CCN2C(=O)OC(C)(C)C)cc1 103219254 BYZGNZSRSXSTQO-HSZRJFAPSA-N 461.558 5.850 10 1 JKCF Cc1nc(N2Nc3onc(-c4ccccc4)c3[C@H]2c2ccc(Cl)cc2)sc1/N=N/c1ccccc1 473112302 CMCACCZPLBMCCH-QZSABBLZSA-N 498.999 8.112 10 1 JKCF COC(=O)c1ccc(-n2c(C)cc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2C)cc1 587578774 RSXWAWNORVAGGT-SHQCIBLASA-N 469.493 5.289 10 1 JKCF Cc1cc(O)c([C@@]2(c3ccccc3Cl)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1Cl 587693159 MJHVUURZHIXSOM-ZAMGYDSWSA-N 495.219 6.735 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc(-c4ccc(OC(F)(F)F)cc4)n3)c2C)c1 587924460 ZLOWSKJHAKSLNG-UHFFFAOYSA-N 460.546 7.505 10 1 JKCF COc1ccccc1Oc1c(Cl)cccc1-n1c(CCC(=O)O)ccc1-c1cccs1 587940099 FYZQIYABQUTFLZ-UHFFFAOYSA-N 453.947 6.677 10 1 JKCF CCCc1ccc(-n2c(C)cc([C@@H]3c4ccc5c(c4CCN3C(=O)OC(C)(C)C)NCCC5)c2C)cc1 961744676 AIOVGNOZYCGOTD-PMERELPUSA-N 499.699 7.287 10 1 JKCF COc1ccc([C@H]2COc3c(C/C=C(\C)CCC=C(C)C)c(O)cc(O)c3C2=O)c(O)c1O 1772629375 HCIXDYPQSRVXAA-PSSQXEACSA-N 454.519 5.112 10 1 JKCF CCN(CC)c1ccc([C@@H]2[C@H]3CCCC[C@@]3(O)CCN2C(=O)C=Cc2ccc(C(C)C)cc2)cc1 2356583505 VUKJILLDBZDVEJ-JJEZKPMQSA-N 474.689 6.564 10 1 JKCF O=C(CNc1c2ccccc2nc2ccccc12)NCCCNc1c2ccccc2nc2ccccc12 29338461 XDMRDCGRHWBUTG-UHFFFAOYSA-N 485.591 6.120 10 1 JKCF Oc1ccc(/C=C/c2cc(O)cc3c2[C@@H](c2cc(O)cc(O)c2)[C@@H](c2ccc(O)c(O)c2)O3)cc1 5618657 VJVQHVVOEFJLIO-VYEPLGKGSA-N 470.477 5.356 10 1 JKCF CN1CCC[C@@H]1CCn1c(-c2ccc(N3CCCC3)cc2)nc2c(NCc3ccccc3)ncnc21 82178367 TYBNHOWYZLYMJJ-XMMPIXPASA-N 481.648 5.190 10 1 JKCF O=C(N[C@@H](C(=O)N[C@H]1CCCc2ccccc21)c1cccnc1)c1ccc(/N=N/c2ccccc2)cc1 148552842 GKXJSIGQOBPNQC-UVXDLVNYSA-N 489.579 6.162 10 1 JKCF Cc1cnc(SC[C@@]2(c3cccs3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)s1 587615346 WEQYIRVJKJYYIG-XXBNENTESA-N 467.593 5.868 10 1 JKCF COc1cc(O)c([C@@]2(CCc3ccccc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(O)c1 587806769 JHFWFOZOPRIKKN-MQNRADLISA-N 486.381 5.419 10 1 JKCF COc1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(F)c(C(=O)OCc3ccccc3)c2F)cc1 587943554 IJOKTWLCPPYIDS-UHFFFAOYSA-N 491.490 5.805 10 1 JKCF COc1cccc2c3c(cnc12)CCN[C@@]3(c1cc(Cl)c(C)cc1O)c1ccccc1Cl 963062438 CVKXJEAKHUSZBO-AREMUKBSSA-N 465.380 6.002 10 1 JKCF O=C(O)CN1C(=O)/C(=C/c2ccc3c(c2)c2ccccc2n3Cc2ccc(F)cc2)SC1=S 1857647330 WKQYCEFNIOUFEI-UUYOSTAYSA-N 476.554 5.268 10 1 JKCF COc1cc(O)ccc1[C@@H]1Oc2cc3oc(=O)ccc3cc2[C@@H]2C=C(C)C[C@@H](c3ccc(O)c(O)c3)[C@H]21 14636472 AAEFZQHINRCTBX-SIWWEPCFSA-N 498.531 5.886 10 1 JKCF biogenic COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(Cl)cc2nc2cc(C(F)(F)F)ccc12 26841841 KLRPVEIARRHSNL-UHFFFAOYSA-N 495.910 6.184 10 1 JKCF CO[C@]12C(=O)c3ccccc3C(=O)[C@H]1C(c1ccccc1)=C2c1ccc(OC(C)=O)c2ncccc12 103151837 PIZRXIRRHVMNJG-VIZCGCQYSA-N 475.500 5.165 10 1 JKCF COc1c(Cl)ccc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C(=O)c1ccncc1 147004294 ALDQWYQFYBPDLD-UHFFFAOYSA-N 458.967 5.073 10 1 JKCF Cc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1ccccc1Br 587676617 FRBWBDDTSNEHIF-VERVWZFWSA-N 492.230 6.382 10 1 JKCF CCN1CCN(c2ccc([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c(Cl)c2)CC1 587691512 CCJINCRDKCMKMG-RCDICMHDSA-N 466.826 5.007 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@H]3C(C)(C)CCC[C@]3(C)c3cc(O)c(O)cc32)N1 587830676 FLZQOBSDXJQVRH-JWABCIQISA-N 488.441 6.265 10 1 JKCF O=C(O)[C@@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@H](c2cc(-c3ccccc3)cc(Cl)c2O)N1 962699561 PKBVJYKEHHEFMG-VQTJNVASSA-N 465.830 5.559 10 1 JKCF COc1ccc(-n2c(-c3ccccc3)cc3c2CCC[C@]32NCCc3c2sc(C)c3C)cc1 963034178 XWKRBUSGGQKVCZ-LJAQVGFWSA-N 454.639 6.557 10 1 JKCF Cc1cc(O)cc2c1C[C@@H]1CC(C)(C)C=CC[C@]3(C)Oc4c(O)c(O)cc(C)c4C[C@@H]3CC[C@@]1(C)O2 2356873033 YENSTAHHYOVSMR-LZFLVSJNSA-N 492.656 6.896 10 1 JKCF CCC(=C/c1sc2ccccc2[n+]1CC)/C=C1/Sc2ccccc2N1CCCS(=O)(=O)O 1951385 RIKHTDVGJCDFHA-UHFFFAOYSA-O 487.692 5.734 10 1 JKCF COC(=O)[C@]1(C)CC[C@@]2(C)CC[C@@]3(C)C4=CCc5c(cc(O)c(O)c5C)[C@]4(C)CC[C@@]3(C)[C@H]2C1 8674074 GAPWCQHXCIXKLV-VNRVAFBPSA-N 466.662 6.732 10 1 JKCF COc1cc2c(c(/C=C/c3cccc4ccccc34)c1C(=O)O)C(=O)c1c(O)cccc1C2=O 28825671 HGJMWHDNSRAYOQ-OUKQBFOZSA-N 450.446 5.198 10 1 JKCF COc1cc2c(/C=C3/C(=O)Nc4ccccc43)c(Cl)n(Cc3ccc(Cl)cc3)c2cc1C 33917583 UUFFPJHNKGPYKR-CIAFOILYSA-N 463.364 6.806 10 1 JKCF CC(C)Cn1c2ccc([C@H]3CCCCO3)cc2c2c3c(c4c(c21)CCc1c-4cnn1C)C(=O)NC3 49111502 RBIBLTVKXKUJGZ-XMMPIXPASA-N 468.601 5.435 10 1 JKCF O=C1c2ccc(O)cc2O[C@](c2ccc(Cl)cc2)(c2ccc(O)c(O)c2)[C@@H]1c1ccc(F)cc1 587332792 RZHUCQJOHLDDAL-XNMGPUDCSA-N 476.887 5.899 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2C2(CCN(c3ccc(OC(F)(F)F)cc3)CC2)N1 587720417 NUFBPGMPBPLVDN-CYBMUJFWSA-N 473.308 5.517 10 1 JKCF CCCC(=O)N(c1ccc(Nc2c3ccccc3nc3cc(NC(C)=O)ccc23)cc1)S(C)(=O)=O 26842928 RDKAGPIQJNWYHZ-UHFFFAOYSA-N 490.585 5.183 10 1 JKCF Cc1ccc(-c2cc(Br)ccc2OCc2cccc(Cl)c2)n1-c1cccc(C(=O)O)c1 40565780 VLADTVUWBGOATR-UHFFFAOYSA-N 496.788 7.146 10 1 JKCF Cc1ccc2c(C)c(O)c(O)cc2c1CC[C@]12OC(=O)[C@]3(C)CC[C@](C)(CCC1(C)C)[C@H]2C3 207780979 MNOFWIGNEQZDMR-GSDPDGKRSA-N 450.619 6.729 10 1 JKCF O=C(CSCc1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O)Nc1ccc(C(F)(F)F)cc1 587114781 ZEVCLFWFDMQCLF-UHFFFAOYSA-N 495.482 5.229 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(-c3ccc(C(F)(F)F)cc3)c2O)N1 587711222 GQMANSXPJUNXNY-LAJNKCICSA-N 480.299 6.603 10 1 JKCF Cc1ccc([C@]2(CC(=O)c3cccc(F)c3)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(O)c1 587727651 BZEGAAZMWCLLCI-MQNRADLISA-N 486.356 5.792 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)(c2ccc(N3CCOCC3)cc2)N1 587773576 KCYPLXSBTZBWMZ-DWXRJYCRSA-N 481.409 5.251 10 1 JKCF COc1ccc(-c2ccc(-c3nc4c5c(ccc4[nH]3)C(=O)c3ccccc3C5=O)cc2)cc1OC 587929603 YLRUIEHJDANTKY-UHFFFAOYSA-N 460.489 5.690 10 1 JKCF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@](c2ccccc2)(c2cc(Cl)cc(Cl)c2O)N1 963220838 FPUXMUVVMVFRQE-DHLKQENFSA-N 465.336 5.138 10 1 JKCF COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(NS(C)(=O)=O)cc3OC)c2c1 26941405 SJYLUALWWVEWRG-UHFFFAOYSA-N 457.939 5.174 10 1 JKCF CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2c3ccc4c(c3CC[C@@]21C)C(=O)c1c(O)ccc(O)c1C4=O 38802770 YYSOKJHWPBEEQP-MWVYOKBESA-N 472.625 6.804 10 1 JKCF Cc1ccc(-c2cc(Br)ccc2OCc2ccc(Cl)cc2)n1-c1cccc(C(=O)O)c1 40566835 FWTNZBPYDXKZTN-UHFFFAOYSA-N 496.788 7.146 10 1 JKCF CCOC(=O)c1c(-c2ccccc2)oc2ccc(O)c(CN3CCC(N4CCCCC4)CC3)c12 144291768 IDCJSWGHKKSJTA-UHFFFAOYSA-N 462.590 5.432 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(OCc3ccccc3)cc2O)N1 587803795 XZEAMLAZKVIERN-MYYSRTQBSA-N 456.355 5.671 10 1 JKCF COc1cc(O)c2c(c1)OC(c1ccccc1)=C[C@]21N[C@H](C)Cc2ccc(F)c(Br)c21 587837275 FFWWMKHIFNAMGM-DLUDVSRJSA-N 482.349 5.514 10 1 JKCF Cn1cc(-c2cccc(Br)c2-n2c(CCC(=O)O)ccc2-c2ccc(Cl)cc2)cn1 587934437 FIQWFGQXOXBQCC-UHFFFAOYSA-N 484.781 5.978 10 1 JKCF CC(C)=CCOc1ccc(C2=NN(C(N)=S)[C@@H](c3ccc(OCc4ccccc4)cc3)C2)c(O)c1 64526436 MEROGHUERQVZJX-AREMUKBSSA-N 487.625 5.711 10 1 JKCF CC1(C)[C@H](/C=C(\Cl)c2ccc(Cl)cc2)[C@H]1c1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O 587071060 JBGOMFLDBGVFDI-UGAZPLAFSA-N 487.386 7.011 10 1 JKCF Cc1c(O)c([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc2c3c(c(=O)oc12)CCCC3 587840213 WTONRPKJHOLIRU-YDBLSZJJSA-N 486.381 5.385 10 1 JKCF COc1c(O)cc(O)c2c1OC(c1ccccc1)=C[C@@]21N[C@H](C)Cc2cc(Br)c(F)cc21 587840561 ZHPGIJCLIODLOA-SHZVTRLKSA-N 498.348 5.219 10 1 JKCF CCN(CC)c1ccc([C@@]2(CCC(=O)O)c3ccccc3C[C@@H]3CN(c4ccccc4)CCN32)cc1 962648418 XTHPHIVQFDYEOF-MVSFAKPFSA-N 483.656 5.388 10 1 JKCF CC(C)=CCc1c(O)cc(/C=C/c2cc(O)c(O)c(C/C=C(\C)CC[C@H](O)C(C)(C)O)c2)cc1O 1857747921 VYHNYBOVGSSVMH-AYVAIINRSA-N 482.617 5.589 10 1 JKCF Cc1cc(Nc2ccc(O)c(CN3CCCC3)c2)nc(Nc2nc3cc(Cl)c(Cl)cc3[nH]2)n1 28759722 RGBVZOSQYCWESU-UHFFFAOYSA-N 484.391 5.757 10 1 JKCF CCc1ccc(-c2ccc(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)o2)cc1C(=O)O 45289461 HEABKVBFCKMUJV-JCMHNJIXSA-N 463.580 5.651 10 1 JKCF Cc1ccc(-n2ccnc2SCc2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)c(C)c1 586966855 TVSPJFMWDXXLNF-UHFFFAOYSA-N 464.550 5.433 10 1 JKCF CC(C)(C)OC(=O)N1CCc2scc(-c3nc4ccc5c(c4[nH]3)C(=O)c3ccccc3C5=O)c2C1 587034078 MQJTUYQCMYGBTR-UHFFFAOYSA-N 485.565 5.360 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](/C=C\c2ccccc2)(c2cc(Cl)ccc2O)N1 587695495 BMCIHOQTTQAPGY-FQTWECTOSA-N 472.785 6.438 10 1 JKCF COc1cc2c(ccc3cc(O)ccc32)c(-c2c(O)c(O)cc3c2ccc2cc(O)ccc23)c1O 15274404 SVTOXKROQCCHIX-UHFFFAOYSA-N 464.473 6.503 10 1 JKCF biogenic O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1cccc(/C=C/c2ccc(O)c(O)c2)c1 45290161 WZEUOZFLJDPKMG-SNAWJCMRSA-N 495.145 6.682 10 1 JKCF CO[C@@]12C(=O)c3ccccc3C(=O)[C@H]1C(c1ccccc1)=C2c1ccc(OC(C)=O)c2ncccc12 96934490 PIZRXIRRHVMNJG-PDDLMNHVSA-N 475.500 5.165 10 1 JKCF C[C@H](CCC(=O)NC1CCCCC1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](N=[N+]=[N-])CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C 118921348 MCMAHAVODJIYMS-SQQRAEOESA-N 498.756 7.160 10 1 JKCF Nc1ccc(Oc2ccc3nc(-c4cc5ccccc5n4CCOc4ccccc4Cl)[nH]c3c2)cc1 587064056 LEAONKRERGMIDG-UHFFFAOYSA-N 494.982 7.292 10 1 JKCF Cc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1ccc(Br)cc1 587683588 UUWMITOVXWFALG-YTEVENLXSA-N 492.230 6.382 10 1 JKCF COc1ccc(Br)cc1-c1nc(-c2cc(C)n(-c3cccc(SC)c3)c2C)cs1 587924242 OCECJBIDKWNDMD-UHFFFAOYSA-N 485.472 7.378 10 1 JKCF CCN(CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2ccccc2F)c1O 28010166 BOSRFXLQTWVIFF-UHFFFAOYSA-N 465.956 6.224 10 1 JKCF CN(CC(=O)N[C@@H](c1cccc(F)c1)c1cc(Cl)c2cccnc2c1O)Cc1ccccc1 40897639 QARMMFGESFOXIO-DEOSSOPVSA-N 463.940 5.071 10 1 JKCF CCN(CC)c1ccc(CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 95585181 UCDUZZSIFKDOFO-UHFFFAOYSA-N 463.430 6.235 10 1 JKCF Cc1ccc(C(C)(C)C)c(SC2=C(O)C[C@](CCc3ccc(N)cc3)(c3ccccc3)OC2=O)c1 100365962 OLYLQEBDRZPYQC-SSEXGKCCSA-N 487.665 7.212 10 1 JKCF CCOC(=O)c1ccc(-n2c(C)cc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2C)cc1 587576733 KJONUJLOTUBWLH-LBNVMWSVSA-N 483.520 5.679 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](/C=C/c2ccccc2)(c2cc(Cl)ccc2O)N1 587695493 BMCIHOQTTQAPGY-FGZAOEMRSA-N 472.785 6.438 10 1 JKCF CCCCc1cc(=O)oc2c(C)c(O)c([C@@]3(C)N[C@@H](C)Cc4ccc(F)c(Br)c43)cc12 587837596 IZNAEDSQWTUUGN-ZJWNCGCPSA-N 488.397 5.849 10 1 JKCF COc1ccc(-n2c(-c3ccccc3)cc3c2CCC[C@@]32NCCc3c2sc(C)c3C)cc1 963034175 XWKRBUSGGQKVCZ-GDLZYMKVSA-N 454.639 6.557 10 1 JKCF CN(C)c1ccc(/C=C2\C(=O)N(c3ncc(-c4ccc(Cl)cc4)s3)N=C2c2ccccc2)cc1 1772598558 NPPYBVFGTCMUOJ-KQWNVCNZSA-N 485.012 6.364 10 1 JKCF CCCCCC[C@]1(C)NC(c2ccc3c(c2)OCO3)=C[C@H](c2cc(Br)ccc2O)N1 2935196 DQXXXVXOKIJOAB-HYBUGGRVSA-N 473.411 5.845 10 1 JKCF CC(=O)O[C@@H]1c2ccc(CN(C)C)n2-c2cc(C(F)(F)F)ccc2S[C@@H]1c1ccccc1 13757073 GNENXOHUEGOGNT-DHIUTWEWSA-N 460.521 6.009 10 1 JKCF O=C1C(CCCCc2ccccc2)C(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1 28521853 HDPPBOUCXWPAML-UHFFFAOYSA-N 453.369 6.317 10 1 JKCF COc1cc2nc(-c3ccc(-n4c(C)ccc4-c4ccc(C)cc4)cc3)sc2c(OC)c1OC 96933013 NUSDBNQDMWGOHN-UHFFFAOYSA-N 470.594 7.064 10 1 JKCF Nc1nc(-c2ccc(NC(=O)c3ccccc3)cc2)c(/N=N/c2ccc(Br)cc2)s1 98083105 AFFSOTIJPDELDH-BYYHNAKLSA-N 478.375 6.823 10 1 JKCF C[C@@H](/N=N/c1nc2ccccc2o1)c1ccc2ncc(Cc3cc4cccnc4cc3F)n2n1 169694202 HUTSVBOMRAFHBX-LHSNORRNSA-N 451.465 5.994 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cc(OCC(C)C)c(Br)cc3[nH]1)[C@H]1CC=C[C@H]21 587271299 AIPKYRYCVAKIGH-KXNSMUHISA-N 497.393 6.403 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(Br)cc(C(F)(F)F)c2O)N1 587710998 IMIWBDQUFRYTAU-KWKYVRJSSA-N 483.097 5.699 10 1 JKCF O=C(O)c1ccc(Cl)cc1-c1ccc(/C=C2\C(=O)N(c3ccc(F)cc3)N=C2c2ccccc2)o1 653819711 YQHUXSFPUWHNEN-HAHDFKILSA-N 486.886 6.272 10 1 JKCF COc1c(O)cc(O)c2c1OC(c1ccccc1)=C[C@@]21c2cccc(F)c2CCN1[C@H]1CCSC1 962692350 BAQDGIQCQFGWAM-XDBZFTIUSA-N 491.584 5.286 10 1 JKCF CNc1cc(NC(=O)OC)ccc1Nc1c2ccc(Br)cc2nc2c(C)cccc12 29341428 SZOYVORXNHKYPS-UHFFFAOYSA-N 465.351 6.423 10 1 JKCF Cc1ccc2c(c1)C(=O)[C@]1(CC(=O)c3ccc4c(c3O1)CCCC4)[C@H](c1ccc(O)c(O)c1)O2 587536287 SZMVMDDRFKLDFV-WUFINQPMSA-N 456.494 5.006 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cc(Br)cc(Cl)c2O)N1 587678058 JHUIXRCNTIDFGF-QPFGOUBPSA-N 463.572 5.507 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2cnn(-c3ccccc3)c2)(c2cc(F)ccc2O)N1 587734208 UGEDZSRQZCGIEK-ODCWNRFASA-N 496.355 5.445 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@H](c3ccc(O)cc3)Oc3cc(O)cc(O)c32)N1 587838496 BYEATCKPMYIFNB-FKKWFVCISA-N 486.337 5.007 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccc3ccccc3c1Oc1cc(O)cc(O)c12 587840344 IOIJPONUTVITEL-SRGMZFCMSA-N 492.344 6.084 10 1 JKCF Cc1cc(Br)c(O)c([C@@H]2NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)c1 962960370 UAODBSDKQHHNIV-SFHVURJKSA-N 456.302 5.223 10 1 JKCF CC(C)(C)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)c(O)c1 963448468 OPCKEIYTIZUGHJ-OZXSUGGESA-N 468.553 5.412 10 1 JKCF CC[C@@H]1[C@H](CCCO)CC[C@]12CC(c1cc(O)c(O)c3c(O)cccc13)=Cc1cc(O)c(O)cc12 2356530926 MGYGLEVLZVUFGU-AKGIPLEZSA-N 476.569 5.759 10 1 JKCF Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2cc1-c1cc2c(C=O)c(O)c(O)c(C(C)C)c2cc1C 13603187 REEZEQNESXIWGD-UHFFFAOYSA-N 486.564 6.971 10 1 JKCF O=C(O)Cc1ccc(-c2ccccc2NC(=O)c2cccc(-c3ccc(O)c(O)c3O)c2)s1 35276395 QGYWYIDXKZJFHK-UHFFFAOYSA-N 461.495 5.078 10 1 JKCF O=c1c(Cc2cccc(-c3ccc(O)c(O)c3)c2)c(-c2ccc(O)cc2)oc2cc(O)ccc12 40953920 SGPKRPYZTYSRBC-UHFFFAOYSA-N 452.462 5.540 10 1 JKCF Oc1ccc(Cl)cc1C1=NN(C(=S)Nc2ccccc2)[C@H](c2ccc(N3CCOCC3)cc2)C1 49089779 FZVRDRCUSFQMCN-DEOSSOPVSA-N 493.032 5.430 10 1 JKCF CC(C)CCC[C@@H](C)CCC[C@H](C)CCC[C@@](C)(F)/C=C/[C@@]12O[C@@]1(C)C(=O)c1ccccc1C2=O 169360720 UGWHWCYPGVOKBI-LHGCFAOUSA-N 484.696 8.317 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cc(Cl)cc(Br)c2O)N1 587676576 HOKOGZQPCHVQBL-CQLKUDPESA-N 463.572 5.507 10 1 JKCF CCN(CC)c1ccc([C@@]2(C(F)(F)F)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(O)c1 587704308 IMEWJAPKTPPEOT-FKIZINRSSA-N 475.324 5.480 10 1 JKCF Cc1ccc(O)c([C@@]2(CC(=O)c3ccco3)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587829419 QZTUGWIEJPMVNI-FATZIPQQSA-N 458.327 5.246 10 1 JKCF CCOC(=O)/C(=C/c1ccc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)cc1)CC 653903317 JFNLRVIZEXUNAD-LVZFUZTISA-N 488.550 5.595 10 1 JKCF [N-]=[N+]=N[C@H](c1ccccc1)[C@@H](NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1 95568487 KOANGXZXIAMSDX-VQTJNVASSA-N 478.396 7.247 10 3 JKCF COc1ccc2nc3cc(Cl)ccc3c(NCCNS(=O)(=O)c3ccc4ccccc4c3)c2c1 26642017 GJRZCFOMLZOBHT-UHFFFAOYSA-N 492.000 5.594 10 1 JKCF CCCCCCNc1ccc(Nc2c3ccc(N(C)C)cc3nc3cc(N(C)C)ccc23)cc1 53151290 ZMVOIGMLNLUEQT-UHFFFAOYSA-N 455.650 7.256 10 1 JKCF O=C(O)c1cccc2c1oc1ccc(-c3csc(-c4ccc(N5CCOCC5)cc4)n3)cc12 64553019 SLWQLQNFZFZLSD-UHFFFAOYSA-N 456.523 5.911 10 1 JKCF CNC(=O)c1ccccc1Nc1c(C(F)(F)F)cnc2[nH]c(-c3ccc(N4CCOCC4)cc3)cc12 95593427 VHPUVIGQSMCXKT-UHFFFAOYSA-N 495.505 5.189 10 1 JKCF CC[C@H](C)c1cc(C)c2c(c1O)[C@H](NC(=O)CN1CCN(c3cccc(Cl)c3Cl)CC1)CC2 96901782 BOJCELPUBZXRQU-HRAATJIYSA-N 490.475 5.447 10 1 JKCF CCCOc1cc(F)ccc1-c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccccc3c2N)cn1 223773374 FSBGDINOEQTJLI-ZQHSETAFSA-N 480.521 6.074 10 1 JKCF CCCn1cnc2cc(-c3nc4ccc5c(c4[nH]3)C(=O)c3ccccc3C5=O)cc(Br)c21 587003887 NTKDQGQYPYBEFA-UHFFFAOYSA-N 485.341 5.528 10 1 JKCF O=C1c2ccccc2C(=O)c2c1ccc1nc(/C=C/c3ccc(SC(F)(F)F)cc3)[nH]c21 587125466 QVKBFYSLFMRVIJ-KPKJPENVSA-N 450.441 6.121 10 1 JKCF COc1cc2c(cc1OC)[C@]1(C[C@H](C)Cc3c1cc(C)n3-c1cccc(Cl)c1)N(C)[C@H](C)C2 962622091 JBJCSRMMQQGWAY-AYEUKFJJSA-N 465.037 6.159 10 1 JKCF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@@](CSC3CCCCC3)(c3ccc(O)cc3O)N12 962665106 KQURLXGNTOCSKZ-NSOVKSMOSA-N 492.641 5.054 10 1 JKCF Oc1c(CN2CCCCCC2)ccc2c1CCN(CCCC(c1ccccc1)c1ccccc1)C2 1545737 SBYWDPHGZJEZBN-UHFFFAOYSA-N 468.685 6.739 10 1 JKCF in-vivo Cc1ccc(-n2nc(C(C)(C)C)c(/N=N/c3c(O)cc(S(=O)(=O)O)c4ccccc34)c2O)cc1C 13864616 CHLWJFIQOUXVFY-CYYJNZCTSA-N 494.573 6.013 10 1 JKCF CCOP(=O)(CC[C@H](O)CNc1nc(N)nc(Cl)c1/N=N/c1ccc(Cl)cc1)OCC 17258661 BXUBMHUCWWGWKS-RJDXDPGKSA-N 491.316 5.210 10 1 JKCF Cc1ccc(NC(=O)c2cccc(-n3c(C)ccc3C)c2)cc1-c1ccc(C(=O)NCC2CC2)cc1 40408756 FFNCOUZIZMLFNJ-UHFFFAOYSA-N 477.608 6.462 10 1 JKCF CCN(CCNC(=N)c1ccccc1)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O 45288153 PHSGVSRUESNUOX-UHFFFAOYSA-N 474.008 5.774 10 1 JKCF COc1ccc(/C=C2\C(=O)N(c3cccc(C)c3)N=C2C(F)(F)F)cc1OCc1ccc(F)cc1 64527837 GSCZRFQPQLOHIM-BKUYFWCQSA-N 484.449 6.070 10 1 JKCF Cc1nc(C(=O)N[C@@H](C)c2ccc(C3CN(c4ccc(OCC5CC5)cc4)C3)cc2)c(C)s1 149957387 PVQCATVFIPONPS-KRWDZBQOSA-N 461.631 5.644 10 1 JKCF Cc1cc(C=O)c(C)n1-c1cccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1 587342051 LHZUCCWDASZNRW-XRKRLSELSA-N 469.512 6.026 10 1 JKCF Cc1cc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c(C)n1-c1ccc(C(=O)O)cc1 587344153 WBOKVNKSEACZOW-UHSQPCAPSA-N 485.511 5.911 10 1 JKCF COc1cccc(-c2cc(-c3ccc(O)c(CN4CCCC4)c3)nc3c2oc2ccccc23)c1 587362480 GBCLPOJEMXPQPC-UHFFFAOYSA-N 450.538 6.625 10 1 JKCF Cc1ccc(C)c(Cn2c(C)c([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c3ccccc32)c1 587575177 DAWGPRFEVXGCPZ-PPTMTGTBSA-N 489.571 7.023 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(Cl)cc2)(c2ccc(O)c(O)c2)N1 587702993 QFXUEHRMSYQCSA-AMXDTQDGSA-N 462.746 5.479 10 1 JKCF CNc1ccc(NC)c2c1C(=O)c1ccccc1[C@]21N[C@H](C)Cc2cc(Br)c(F)cc21 587741344 GTTJWIOHNJBVEP-YMXBGEKHSA-N 480.381 5.042 10 1 JKCF CCCc1ccc(-n2c(C)cc([C@@H]3N[C@H](C(=O)O)Cc4cccc(OC(F)(F)F)c43)c2C)cc1 962646755 XFBMXNYXXWNABP-URXFXBBRSA-N 472.507 5.634 10 1 JKCF Oc1ccc(C=Cc2cc(O)c3c(c2)O[C@H](c2ccc(O)c(O)c2)[C@H]3c2cc(O)cc(O)c2)cc1 2356670163 BNYFXWWTCAXKNW-XTEPFMGCSA-N 470.477 5.356 10 1 JKCF Cc1ccccc1CNc1ncnc2c1nc(-c1ccc(N3CCCC3)cc1)n2C[C@H]1CCCO1 82180208 KYJGRSDCKBYYNV-XMMPIXPASA-N 468.605 5.193 10 1 JKCF CCCc1c(O)ccc2c1O[C@H](c1cc(C)n(-c3ccccc3Br)c1C)CC2=O 587457798 NLYNMXWOEWRGPK-QHCPKHFHSA-N 454.364 6.221 10 1 JKCF Oc1ccc([C@H]2c3c(F)cccc3C[C@@H]3CCCN32)c(O)c1Cc1ccc(Cl)cc1Cl 963098704 GWUKIJYFOHWIRJ-XDHUDOTRSA-N 458.360 6.244 10 1 JKCF CCN(CC)CCC[C@H](C)Nc1c2ccc(I)cc2nc2ccc(OC)cc12 95581896 NMCYSPSPYOBVHL-INIZCTEOSA-N 491.417 5.924 10 1 JKCF Oc1cc2cc(c1O)Oc1ccc(cc1)CCc1ccc(O)c(O)c1Oc1cccc(c1)C[C@H]2O 238768535 NRGXSLRAQYTPFL-HSZRJFAPSA-N 472.493 5.468 10 1 JKCF O=C1C[C@]2(C=C3Oc4cc(O)c(O)cc4C(c4ccccc4)=C3CC2=O)Oc2c1ccc1c2CCCC1 587530234 FHBOPPVMPIQOAM-WJOKGBTCSA-N 492.527 5.432 10 1 JKCF COc1ccc(NC(=S)N2N=C(c3ccc4ccccc4c3O)C[C@@H]2c2ccc(OC)cc2)cc1 1857577545 CQEMZVFXNGIQOU-AREMUKBSSA-N 483.593 6.111 10 1 JKCF CCCCNC(=O)C(C)(C)Oc1ccc(CCOc2ccc(/N=N/c3ccccc3)cc2)cc1 1911582049 ZMCLBUHDJXZASC-NVQSTNCTSA-N 459.590 6.797 10 1 JKCF Oc1cc2c(cc1O)[C@@H](Cc1ccccc1)N(C(=S)NCCc1ccc(Cl)cc1)CC2 29132105 KNEYEYDCQVHSMA-JOCHJYFZSA-N 453.007 5.010 10 1 JKCF CN(C)c1ccc(CN2CCC(NC(=O)c3ccc(-c4ccccc4Cl)s3)CC2)cc1 45188587 BFDFQLFGGJLQJC-UHFFFAOYSA-N 454.039 5.529 10 1 JKCF COc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccc(C(=O)O)cc4)cc3)SC2=S)cc1 473154398 HBBYAXNREKNIDY-HMAPJEAMSA-N 477.563 5.378 10 1 JKCF Cc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1cc(Cl)ccc1Cl 587691167 CUQYEHPXCXPPRD-SAHAZLINSA-N 482.224 6.926 10 1 JKCF CCOc1ccc(-n2c(C)cc([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c2C)cc1 587749767 FHBQCGWPTGENSF-SHACYNPGSA-N 457.387 6.018 10 1 JKCF Cc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1ccc2c(c1)OCCO2 587750887 KDHVSDAYTNGFSL-RZFZLAGVSA-N 471.370 5.391 10 1 JKCF CN(C)[C@@H](Cn1c(CCC(=O)O)ccc1-c1ccc(Cl)cc1)c1cccc(Br)c1 587942007 XVYLGHZIQWGNPS-QFIPXVFZSA-N 475.814 5.891 10 1 JKCF O=C(O)[C@@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@@H](c2cc(-c3ccccc3)cc(Cl)c2O)N1 962699559 PKBVJYKEHHEFMG-PMACEKPBSA-N 465.830 5.559 10 1 JKCF Cc1c([C@H]2c3cccc(Br)c3CCN2C)c2ccccc2n1Cc1ccccc1Cl 963289693 QWNJJYNBLYXTEX-AREMUKBSSA-N 479.849 6.991 10 1 JKCF O=C(O)CN1C(=O)/C(=C/c2ccc3c(c2)c2ccccc2n3Cc2ccc(F)cc2F)SC1=S 1857758065 VUAVDRBMKBXTQQ-YVNNLAQVSA-N 494.544 5.407 10 1 JKCF C[C@@H](COc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)Cc1ccccc1 13782264 OTCJCDRKVACGTC-DJUQAAIZSA-N 493.603 6.283 10 1 JKCF Oc1c(CN2CCCC2)cc(Nc2ccnc3cc(Cl)ccc23)cc1-c1ccc(Cl)c(Cl)c1 28009286 GYXUFAYIBLCKJP-UHFFFAOYSA-N 498.841 7.907 10 1 JKCF CC(C)(C)NCc1c(O)cc(-c2ccc(Cl)cc2)cc1Nc1ccnc2cc(Cl)ccc12 28603954 KRDCCDQVCAMJFQ-UHFFFAOYSA-N 466.412 7.546 10 1 JKCF O=C(O)[C@@H](Cc1ccccc1)N1C(=O)/C(=C/c2cccc(Oc3cccc(Cl)c3)c2)SC1=S 96923611 LSYQEQADGPAMNF-NBOCOGBRSA-N 496.009 6.029 10 1 JKCF CCCCc1cc(=O)oc2cc(OCc3nc4ccc5c(c4[nH]3)C(=O)c3ccccc3C5=O)ccc12 586918466 LOYZJTBKVIAPOM-UHFFFAOYSA-N 478.504 5.366 10 1 JKCF Cc1cc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)n1-c1ccc(C(=O)O)cc1 587580350 XGRDOIDBXNWHTB-UFHPHHKVSA-N 469.493 5.375 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](/C=C\c2ccccc2)(c2ccc(O)c(O)c2O)N1 587822004 KZGLQWCVCMCYGT-PWIWERDZSA-N 470.338 5.196 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](/C=C/c2ccccc2)(c2ccc(O)c(O)c2O)N1 587822007 KZGLQWCVCMCYGT-SSFKFPPISA-N 470.338 5.196 10 1 JKCF COc1ccc(C2=COc3cc(OC)cc(O)c3[C@@]23c2c(F)cccc2C[C@@H]2CCCN23)cc1 963093386 BMZXEODSWRXWEG-VKGTZQKMSA-N 459.517 5.246 10 1 JKCF CC(C)=CCc1cc2c(=O)c3c(O)c4c(c(CC=C(C)C)c3oc2c(O)c1O)OC(C)(C)CC4 2356480608 JTYWYDATENPLRB-UHFFFAOYSA-N 464.558 6.184 10 1 JKCF CCN1C(=CC=C[C@@H]2N(CC)c3ccc([N+](=O)[O-])cc3C2(C)C)C(C)(C)c2cc([N+](=O)[O-])ccc21 2356848226 BNIBUZNEWOYDAE-DEOSSOPVSA-N 476.577 6.247 10 1 JKCF COc1ccc([C@H]2C=CCN(Cc3ccc(N(C)C)cc3)[C@H](C)C(=O)N2Cc2ccc(F)cc2)cc1 206955664 HBXKMOJAGKWSDK-KPURRNSFSA-N 487.619 5.431 10 3 JKCF CCc1nc2c(C)cc(C)nc2n1Cc1ccc(N([C@H](C)CC)[C@@H](C(=O)O)c2ccccc2)cc1 13732483 HQGWRSPBVAUTID-JIPXPUAJSA-N 470.617 6.090 10 1 JKCF CCn1c(/C=C/C=C2/N(C)c3ccccc3C2(C)C)[n+](CCCC(=O)O)c2nc3ccccc3nc21 13822031 IONYRXHXPXXTKR-UHFFFAOYSA-O 482.608 5.081 10 1 JKCF Oc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1CN1CCN(c2nc3ccccc3o2)CC1 45290344 WZTXLRAMMAHRLH-UHFFFAOYSA-N 485.975 5.801 10 1 JKCF CCc1ccccc1-n1nc(C)c(-c2ccc3nccnc3c2)c1Nc1ccc(OC)cc1C(=O)O 64540303 GFRCQSXPYRBHLF-UHFFFAOYSA-N 479.540 5.804 10 1 JKCF Cc1c([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccc2n1Cc1ccccc1Cl 587691877 ADLVTRCDLOUROG-HAWMADMCSA-N 497.839 7.177 10 1 JKCF C[C@]1(CC(=O)Nc2ccc(N=Nc3ccccc3)cc2)NCCc2cc(-c3ccccc3)ccc21 962657341 ARSJEQAQGTVNAX-SSEXGKCCSA-N 460.581 7.159 10 1 JKCF CCCN1[C@H](C)Cc2ccccc2[C@@]1(Cc1ccccc1Cl)c1c(O)cc(OC)cc1OC 963238941 IDTHOFKOXYZXLM-GDJIYFAZSA-N 466.021 6.206 10 1 JKCF COc1ccc(O)c([C@@]2(CC(=O)c3ccccc3)c3cccc(Br)c3CCN2C)c1 963288430 AWHYLDANXDGCJE-RUZDIDTESA-N 466.375 5.168 10 1 JKCF CCN(Cc1cc(-c2ccc([C@@H](C)C(=O)OC)cc2F)ccc1O)Cc1ccccc1N(C)C 1857613853 GTSVCEZGJNJDCJ-LJQANCHMSA-N 464.581 5.563 10 1 JKCF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C=C(c1ccccc1)Oc1c2ccc(O)c1O 587609192 MVCILTPQDHQYKR-NEKDWFFYSA-N 466.445 5.094 10 1 JKCF CNc1cccc2c1C(=O)c1ccccc1[C@@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 587744336 RTLKCGXZROCTJT-RKNYENMMSA-N 451.339 5.000 10 1 JKCF Cc1ccc(C(=O)Nc2cccc(N3CCN(C)CC3)c2)cc1Nc1nccc(-c2ccc(F)cc2)n1 1911572187 PTVPYBZKLVYENB-UHFFFAOYSA-N 496.590 5.339 10 1 JKCF CCCCC[C@H](CC(=O)C[C@@H](O)CC1(c2ccc(O)c(O)c2)CCCCC1)c1ccc(O)c(OC)c1 2356373854 JIIWZEPJVRQYIF-PXDATVDWSA-N 498.660 6.478 10 1 JKCF CCCCC1(C2c3ccccc3Oc3ccccc32)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O 1612882 CVPRQMOZWZABTR-UHFFFAOYSA-N 488.587 7.096 10 1 JKCF O=C(O)CCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)SC1=S 73223423 OZRUFXRUVZXKEG-ZHZULCJRSA-N 498.029 5.649 10 1 JKCF COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccc(C)s2)c(C)c1 95598546 MVYDTIQSKDNSOH-HDICACEKSA-N 485.675 5.028 10 1 JKCF Cc1ccc(-c2ccc(-c3nc4ccc5c(c4[nH]3)C(=O)c3ccccc3C5=O)c(Cl)c2)cc1F 587146037 WJHLGGBNAAJDBJ-UHFFFAOYSA-N 466.899 6.773 10 1 JKCF C[C@]1(c2ccc(C(=O)C(=O)c3ccccc3)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587354155 NHJCNEIARQXCGZ-PDDLMNHVSA-N 480.491 5.871 10 1 JKCF Cc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)n1-c1cc(Cl)cc(Cl)c1 587544424 DOVFPZDOIKSYPC-JYFHCDHNSA-N 480.347 6.809 10 1 JKCF Cc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1ccc2c(c1)CCC2 587753915 XCGXHZUECIXVLC-SXBQZSJRSA-N 453.399 6.108 10 1 JKCF CCCCNC(=O)c1c(-c2ccc(COC(=O)c3ccc(O)c(O)c3)cc2)oc2ccccc12 1772583148 MYCXCNCGEOJQIZ-UHFFFAOYSA-N 459.498 5.398 10 1 JKCF Cc1ccc(-c2cc(Nc3cc(CN4CCCC4)c(O)c(CN4CCCC4)c3)c3ccccc3n2)cc1 28642019 YNFZIKCGJAFVES-UHFFFAOYSA-N 492.667 6.851 10 1 JKCF CC(C)CCC[C@H](C)CCC[C@@H](C)CCC[C@@H](C)C[C@H](O)[C@]12O[C@@]1(C)C(=O)c1ccccc1C2=O 40843927 DWBWYJKWTPYBQJ-FUZACASTSA-N 484.721 7.420 10 1 JKCF COc1cc(C(=O)O)cc(-c2ccc(-c3nc4ccc(Oc5ccc(N)cc5)cc4[nH]3)c(F)c2)c1 587147631 WJZTZNJYMMGFNR-UHFFFAOYSA-N 469.472 6.117 10 1 JKCF CCOc1cc(Br)cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1O 587676194 CRXGFXUYJGLLNH-HUTHGQBESA-N 459.153 5.079 10 1 JKCF COc1ccc(Cl)c2c1CCN[C@@]2(COc1c(C)ccc(C)c1C)c1ccc(O)cc1O 963268878 AAZFWTVIFDJTGJ-SANMLTNESA-N 453.966 5.153 10 1 JKCF CC(C)(C)NCc1c(O)cc(-c2ccc(C(F)(F)F)cc2)cc1Nc1ccnc2cc(Cl)ccc12 28603956 UBKUAIAONGHVAB-UHFFFAOYSA-N 499.964 7.911 10 1 JKCF O=C1c2ccccc2C(=O)c2c1ccc1nc(-c3cc(-c4cccc5ccccc45)ccc3Cl)[nH]c21 587049603 BZYJWHWZJPFPMF-UHFFFAOYSA-N 484.942 7.479 10 1 JKCF CC(C)=CCCC(C)=CCc1cc(-c2coc3cc(O)cc(O)c3c2=O)c(CC=C(C)C)c(O)c1O 2356379074 HOUIUXGKDWIALP-UHFFFAOYSA-N 490.596 7.026 10 1 JKCF CN1CCC[C@@H]1CCn1c(-c2ccc(N3CCCC3)cc2)nc2c(NCc3cccc(F)c3)ncnc21 82181545 YEKWZMKRJSBTQX-XMMPIXPASA-N 499.638 5.329 10 1 JKCF Cc1cccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(-c3cnco3)cc2)c1 201668149 JTTUAAPAOFBHIA-UHFFFAOYSA-N 452.919 5.335 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3ccc(OCc4ccccc4)cc3[nH]1)[C@@H]1CC=C[C@H]21 587277141 PPXVMTOSEGDXCN-UZINWLIJSA-N 452.514 6.185 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1cc3ccccc3cc1Oc1cc(O)cc(O)c12 587838438 BHPDHAAYEDRJKD-ZBSNKRKSSA-N 492.344 6.084 10 1 JKCF Cn1cccc1CN1CCc2sccc2[C@@]1(C)c1ccc(N2CCOCC2)c(Br)c1 962373532 MSJFLWWWFZVMNH-XMMPIXPASA-N 486.479 5.008 10 1 JKCF CCN(C)c1ccc([C@]2(C)c3c(C)cccc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)cc1 963852727 DRJKGWLSJYDBNO-AJTFRIOCSA-N 452.595 5.351 10 1 JKCF CCn1c(/C=C/C=C2/N(C)c3ccccc3C2(C)C)[n+](CCCOC(C)=O)c2nc3ccccc3nc21 13822025 VWISKZNOWNHNEE-UHFFFAOYSA-N 496.635 5.170 10 1 JKCF CCCCc1ccc(-c2ccc(/N=N/c3cc(S(=O)(=O)O)c4ccccc4c3N)cn2)cc1 201508965 PYZOSAAHGVEHFQ-ZQHSETAFSA-N 460.559 6.489 10 1 JKCF C[C@@H](c1nc2ccc(Oc3ccc(N)cc3)cc2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F 587130570 VWQPBMXGVQRSAX-VIFPVBQESA-N 453.827 6.272 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)N1 587748447 USRKEOVURFNQBP-FPTDNZKUSA-N 462.363 5.284 10 1 JKCF COc1cc(O)c2c(c1)OC(c1ccccc1)=C[C@@]21N[C@H](C)Cc2ccc(F)c(Br)c21 587837277 FFWWMKHIFNAMGM-PWECECGKSA-N 482.349 5.514 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc(-c4ccc(-c5ccccc5)cc4)n3)c2C)c1 587924305 QRAOSGIKKNLTSF-UHFFFAOYSA-N 452.648 8.274 10 1 JKCF COc1ccc(O)c([C@@]2(c3ccccc3)NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)c1 963832269 MTBDIUUXOJSWPY-WJOKGBTCSA-N 476.576 5.899 10 1 JKCF Cc1cccc2c1[C@H](C1=C[C@H]3c4ccccc4N(C)[C@H]3C=C1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963862862 IOAQLUHQHMLTKN-UUWPABGISA-N 486.612 5.771 10 1 JKCF Cc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C3(C)CCOCC3)cc2)cn1 113623879 JDQACCWHYLNTAT-UHFFFAOYSA-N 485.005 5.143 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3c(Cl)c(Br)cnc3[nH]1)[C@@H]1CC=C[C@H]21 587272385 RUEBXQOEHADNQU-USBNGQNGSA-N 460.719 5.417 10 1 JKCF COc1cc2c(cc1OC)[C@]1(C[C@@H](C)Cc3c1cc(C)n3-c1cccc(Cl)c1)N(C)[C@@H](C)C2 962622097 JBJCSRMMQQGWAY-RAALOAAWSA-N 465.037 6.159 10 1 JKCF Cc1ccc(N2C(=O)/C(=C/N3N=C(c4ccccc4)C[C@@H]3c3ccc(N(C)C)cc3)SC2=S)cc1 299831070 NJPAJVKXNSLROR-RMMRYSJTSA-N 498.677 6.118 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cc(Cl)cc(Br)c2O)N1 587676647 HYTXBUFXRDDSKQ-QPFGOUBPSA-N 463.572 5.507 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(Br)cc(C(F)(F)F)c2O)N1 587711001 IMIWBDQUFRYTAU-ZIDLFYJRSA-N 483.097 5.699 10 1 JKCF COC(=O)c1ccc(-n2c(C)cc([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c2C)cc1 587750141 GWFRAKDPKMOMTG-ZAMGYDSWSA-N 471.370 5.406 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(C34CC5CC(CC(C5)C3)C4)ccc2O)N1 587822662 QCOLCEBFTBELNS-OAJLFLDVSA-N 470.426 6.385 10 1 JKCF COc1ccc(C2=COc3cc(OC)cc(O)c3[C@]23c2c(F)cccc2C[C@@H]2CCCN23)cc1 963093383 BMZXEODSWRXWEG-HMILPKGGSA-N 459.517 5.246 10 1 JKCF Oc1cc(O)cc(/C=C/c2ccc3c(c2)O[C@H](c2cc(O)cc(O)c2)[C@@H](c2ccc(O)c(O)c2)O3)c1 13384059 NKUZVJOKTLLGKC-DPBCGFEQSA-N 486.476 5.344 10 1 JKCF C[N+](C)(CCCCCCCCCC[N+](C)(C)Cc1cccc(O)c1O)Cc1cccc(O)c1O 13602165 WLPSRRRABARGGS-UHFFFAOYSA-P 474.686 5.483 10 1 JKCF Cc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1cc(Cl)cc(Cl)c1 587694749 AACVBKCEZOHPGG-RKFFSXRUSA-N 482.224 6.926 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(Br)cc(C(F)(F)F)c2O)N1 587710999 IMIWBDQUFRYTAU-MLXNANBUSA-N 483.097 5.699 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(C(=O)C(=O)c3ccccc3)cc2)N1 587815867 QUZBRAGDCAHIQZ-BZQUYTCOSA-N 466.350 5.452 10 1 JKCF C[C@@H]1CCCN(c2ccc([C@@]34c5ccccc5C(=O)N3CCN4C(=O)c3ccc(F)c(F)c3)cc2)C1 1772652402 NKQMWPCANVZAAM-XBBWARJSSA-N 487.550 5.014 10 1 JKCF COc1cccc(NC(=S)N2N=C(c3ccc4ccccc4c3O)C[C@H]2c2cccc(OC)c2)c1 1857575963 KUPYEXLPZNOPGJ-SANMLTNESA-N 483.593 6.111 10 1 JKCF Oc1c(CN2CCCC2)cc(Nc2ccnc3cc(C(F)(F)F)ccc23)cc1CN1CCCC1 1485859 TVXFWWXXRMVWEJ-UHFFFAOYSA-N 470.539 5.894 10 1 JKCF CC(C)CCCCCCCCCCCCCCCCCCCOC(=O)c1cccc(O)c1O 45337514 XHAJOICBJURAOT-UHFFFAOYSA-N 462.715 8.932 10 1 JKCF biogenic Cc1cc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c(C)n1-c1ccc(C(=O)O)cc1 587344150 WBOKVNKSEACZOW-GGXMVOPNSA-N 485.511 5.911 10 1 JKCF Cc1c([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc2n1Cc1ccccc1F 587567160 FMCQWCDMWMQTQP-OFSOJUDTSA-N 479.507 6.546 10 1 JKCF Cc1c([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc2n1Cc1ccccc1Cl 587692018 AMRDTZPSJNQRPZ-PVPMGCCUSA-N 497.839 7.177 10 1 JKCF Cc1cnc(SC[C@@]2(c3ccc(Cl)cc3)N[C@H](C)Cc3ccc(F)c(Br)c32)s1 587853798 NYGBIOCCSAFDQJ-GTJPDFRWSA-N 497.886 6.577 10 1 JKCF Cc1cc(-c2ccc(/C=C3\C(=O)N(c4ccc(C(=O)O)cc4)N=C3C3CC3)o2)c([N+](=O)[O-])cc1C 1857554235 ZLXJVVOKMJAHEI-BKUYFWCQSA-N 471.469 5.366 10 1 JKCF Cc1c(O)c(O)cc2c1[C@H](CN)C=C1[C@@]3(C)CC[C@@]4(C)CC[C@@](C)(C(=O)O)C[C@H]4[C@]3(C)CC[C@]12C 1857580174 NHAXZKBWQMIUEF-NVHHSDGASA-N 481.677 6.144 10 1 JKCF CC(=CC[C@@H]1C(=O)c2ccccc2C(=O)[C@]1(C)O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C 2356645194 IGFQNNFYQDCUDR-NXINUTJDSA-N 468.722 8.208 10 1 JKCF CNCc1ccc(CCc2c(O)c(O)c3c(O)cccc3c2C=Cc2ccc(O)c(O)c2)cc1 2356734918 IJAKLKSAOHFPHE-UHFFFAOYSA-N 457.526 5.043 10 1 JKCF COc1cccc(C(=O)N[C@@H](c2ccc(Cl)cc2Cl)c2cc(Cl)c3cccnc3c2O)c1 6427086 SAFJDSNNTHRFSY-NRFANRHFSA-N 487.770 6.429 10 1 JKCF COc1ccc(-c2[nH]c3ccccc3c2CCNC(=O)CCCc2ccc(N)cc2)cc1OC 27559452 JMLCULCFJFESLS-UHFFFAOYSA-N 457.574 5.116 10 1 JKCF Oc1cc(O)cc(/C=C/c2ccc3c(c2)[C@H](c2cc(O)cc(O)c2)[C@@H](c2ccc(O)c(O)c2)O3)c1 238736039 WYHLSUWJOGFVAX-LPGNHZEISA-N 470.477 5.356 10 1 JKCF O=C1c2ccccc2C(=O)c2c1ccc1nc(/C=C\c3ccc(SC(F)(F)F)cc3)[nH]c21 587125465 QVKBFYSLFMRVIJ-GHXNOFRVSA-N 450.441 6.121 10 1 JKCF Cc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1cccc(C(F)(F)F)c1 587715728 RZITWQXTWSRUKP-YTEVENLXSA-N 481.331 6.638 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(C(=O)C(=O)c3ccccc3)cc2)N1 587815879 QWTCSXMFAUJJMG-BZQUYTCOSA-N 466.350 5.452 10 1 JKCF CSc1ccc(-c2ccc([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c(O)c2)cc1 587847257 SXEXZNHZKFUSQX-ZLOXQWCVSA-N 458.396 6.306 10 1 JKCF CCCNc1cc(OCC)c(Br)cc1-n1c(CCC(=O)O)ccc1-c1ccc(C)s1 587937924 WMJPUXRSXMXUHJ-UHFFFAOYSA-N 491.451 6.515 10 1 JKCF Cc1cc2c(n1-c1ccc(Cl)c([N+](=O)[O-])c1)C[C@H](C)C[C@]21NCCc2ccc(C(=O)N(C)C)cc21 962930536 LTIQICCVOXKSGB-RKOGDMNLSA-N 493.007 5.021 10 1 JKCF CC(=O)c1cccc(-n2c(C)cc([C@H]3N[C@@H](C(=O)O)Cc4cc(C(F)(F)F)c(Cl)cc43)c2C)c1 963175309 GVPNGAWZPHGMRH-DHIUTWEWSA-N 490.909 5.657 10 1 JKCF COc1ccc(-n2c(-c3ccccc3)cc3c2CCC[C@]32N[C@@H](C)Cc3c(OC)ccc(OC)c32)cc1 963641859 XWXJNLLEHCVDCB-MNAQKMTRSA-N 494.635 6.284 10 1 JKCF CC1(C)C(=O)CC[C@@]2(C)[C@H]1CC[C@@]13C=C(COC(=O)C=Cc4ccc(O)c(O)c4)[C@@H](CC[C@@H]12)C3 2356600051 XIQQBVLJVNOJJU-WVUDDQQQSA-N 464.602 5.802 10 1 JKCF CCN1CCN(c2cc(C)c3cc(NC(=O)/C=C/c4ccccc4OC(C)C)ccc3n2)CC1 13671931 IRDRTSOHHWQSKF-JLHYYAGUSA-N 458.606 5.124 10 1 JKCF COc1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2C(F)(F)F)cc1OCc1ccc(F)cc1 64528415 MDKURSMGTVWDMV-MOSHPQCFSA-N 470.422 5.762 10 1 JKCF CCN(CC)c1ccc(CN(C23CC4CC(CC(C4)C2)C3)S(=O)(=O)c2ccc(OC)cc2)cc1 95582734 ZMBWVAUSVZVSNH-UHFFFAOYSA-N 482.690 5.701 10 1 JKCF CCOc1ccc(N2CC(Oc3ccc([C@H](C)CC(=O)c4sc(NC(C)=O)nc4C)cc3)C2)cc1 96172999 HAIYWADQUOBROY-QGZVFWFLSA-N 493.629 5.453 10 1 JKCF CCCCn1c(O)c(/N=N/C(=O)c2ccccc2NS(=O)(=O)c2cccs2)c2ccccc21 101708376 ZKUHFPXPISFEHA-OCOZRVBESA-N 482.587 5.933 10 1 JKCF C[C@]1(c2ccc(C(=O)C(=O)c3ccccc3)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587601794 HRYSAGLBXYLKHU-FUFSCUOVSA-N 464.473 5.335 10 1 JKCF Cc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1ccc(F)c(F)c1F 587717660 GKQASINELKFHDO-ZQJOYCHOSA-N 467.304 6.037 10 1 JKCF Cc1ccc(O)c2c1[C@@H](C)C[C@]21c2c(C)cccc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963863586 ZUISWMYFDFKUKO-NTFQWFPTSA-N 451.563 5.396 10 1 JKCF CCCC[C@@H]1CC[C@@](CCc2cc(CNC)c(O)c(OC3CCCC3)c2)(OC(C)=O)C[C@H]1O 2356752932 GTCPZWOWICNBTE-GNMGOMLTSA-N 461.643 5.019 10 1 JKCF COc1ccc(CC(=O)O[C@H]2CCC(C)(C)c3ccc4c(c32)C(=O)C(=O)c2c(C)coc2-4)cc1 84687429 QGIUNAILHLRUIF-FQEVSTJZSA-N 458.510 5.541 10 1 JKCF Cc1c(OCc2ccccc2)ccc([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c1O 587804427 ZLMZKCUHRPKPAT-SGANQWHYSA-N 470.382 5.979 10 1 JKCF CCC(C)(C)c1cc(C(C)=O)c(O)c([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587822054 LGRLVRSAYADACP-OZAJXLCCSA-N 462.403 5.982 10 1 JKCF CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-c2cc(C)c(C)cc2C(F)(F)F)o1 1857539030 FFJNABOYNPFYLA-UNOMPAQXSA-N 468.431 6.087 10 1 JKCF CC(C)c1ccc(Oc2ccc(-c3cnc(-c4cc(O)c(O)c(Br)c4)o3)cc2)cc1 1857548117 GRXVTBJDBBKNKL-UHFFFAOYSA-N 466.331 7.098 10 1 JKCF [N-]=[N+]=NCCOCCOc1cccc(-c2oc3ccccc3c(=O)c2OCc2ccccc2)c1 1857656241 ZWZMDFNAGUXABW-UHFFFAOYSA-N 457.486 5.745 10 1 JKCF CCN(CC)c1ccc(CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1 95583228 DGMHOJDWFLMYCK-UHFFFAOYSA-N 459.011 5.590 10 1 JKCF CC(C)N1[C@H]2CC[C@H]1c1c(n(C)c3cc(-n4ccc(OCc5ccccc5)cc4=O)ccc13)C2 261173141 UGRSCNWFQVTSSU-DHLKQENFSA-N 453.586 5.378 10 1 JKCF CNc1cccc2c1C(=O)c1ccccc1[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587334364 JICQCAJWRHFWEJ-LITSAYRRSA-N 465.480 5.420 10 1 JKCF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccccc2C(=O)c2c(NC(C)C)ccc(NC(C)C)c21 587472211 ZECHMKJPHJYQSQ-WJOKGBTCSA-N 498.623 6.439 10 1 JKCF CNc1ccc(NC)c2c1C(=O)c1ccccc1[C@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 587741347 GTTJWIOHNJBVEP-ZJWNCGCPSA-N 480.381 5.042 10 1 JKCF Cc1cc2c(cc1-n1c(C)cc([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c1C)OCCO2 587750204 HEJXQPJXTCYUSI-HWRSSNJWSA-N 485.397 5.699 10 1 JKCF Cc1ccc(C)c(Cn2c(C)c([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c3ccccc32)c1 587758470 XRGJNJSPSSNYNT-WRHNGFHOSA-N 491.448 7.140 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccc3ccccc3c1Oc1cc(O)cc(O)c12 587841688 NFNVPYPROBQFDT-ZBSNKRKSSA-N 492.344 6.084 10 1 JKCF CC1=NC(SCc2ccccc2)=N[C@H](c2ccc(O)cc2O)[C@H]1C(=O)Nc1ccc(C)cc1 169723168 OVJBXXJEHMNNGX-BJKOFHAPSA-N 459.571 5.466 10 1 JKCF CNS(=O)(=O)c1ccc(-c2nc(-c3cc(C)n(-c4cccc(SC)c4)c3C)cs2)cc1 587924204 LOAPPABHKBLBKY-UHFFFAOYSA-N 469.657 5.515 10 1 JKCF CCN(CC)c1ccc([C@@H]2c3ccc4c(c3CCN2C(=O)OC(C)(C)C)NCCC4)c(O)c1 961776280 LLUSIOFZQLMLRT-VWLOTQADSA-N 451.611 5.479 10 1 JKCF CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(/N=N/c5ccccc5)cc4)ccc1c23 41091352 AADSJPKBOIGAAW-CYYJNZCTSA-N 456.527 6.036 10 1 JKCF Cc1c([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccc2n1Cc1ccccc1 587756907 SUURKYFJTNJOQJ-YHAMSUFESA-N 463.394 6.523 10 1 JKCF Cc1cnc(SC[C@]2(c3ccc(Cl)cc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)s1 587857249 ZDJVESZZCBXIJV-LAJNKCICSA-N 497.886 6.577 10 1 JKCF CCS(=O)(=O)Nc1ccc(Nc2c3ccc([N+](=O)[O-])cc3nc3c(C)cccc23)c(OC)c1 26840101 TYYLNUBFXVALTM-UHFFFAOYSA-N 466.519 5.118 10 1 JKCF Oc1cc(O)cc(/C=C\c2ccc3c(c2)O[C@H](c2ccc(O)c(O)c2)[C@@H](c2cc(O)cc(O)c2)O3)c1 33830107 PKWWKWRCCYGTHQ-QNBILCKBSA-N 486.476 5.344 10 1 JKCF biogenic,in-vitro CCN(CC)c1ccc([C@@H]2Nc3ccccc3N=C3C[C@H](c4ccc(OC)cc4)CC(O)=C32)cc1 103868388 WGXREEHNFKVDPN-CHJDUVSTSA-N 467.613 7.170 10 1 JKCF COc1cccc(-c2cc(-c3ccc(O)c(CN4CCOCC4)c3)nc3c2oc2ccccc23)c1 587364577 XNCNSXNTNQXGOP-UHFFFAOYSA-N 466.537 5.861 10 1 JKCF Cc1cc(C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)c(C)n1-c1ccc(F)cc1 587656109 WPNSPMYOPPWXQH-UHFFFAOYSA-N 473.454 5.577 10 1 JKCF Cc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1ccccc1Br 587676612 FRBWBDDTSNEHIF-AMXDTQDGSA-N 492.230 6.382 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)(c2cc(C(C)(C)C)c(O)cc2O)N1 587820488 DMNUAFSWDWBSDL-HAWMADMCSA-N 484.409 6.123 10 1 JKCF CN1c2ccccc2C(c2c3nc4ccccc4c-3n(C)c3ccccc23)=C2N=C3CC=CC[C@H]3[C@@H]21 2356332618 HIBJIVLEHDIYPE-CGKQSPDFSA-N 466.588 6.830 10 1 JKCF Nc1ccc(S(=O)(=O)Nc2ccc(Nc3c4ccccc4nc4cc(N)ccc34)cc2)cc1 26852080 OQURUVDDHAECKP-UHFFFAOYSA-N 455.543 5.097 10 1 JKCF O=C1c2ccccc2C(=O)c2c1ccc1nc(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c21 587110056 MHOZZEHPKIIOMM-UHFFFAOYSA-N 474.360 5.967 10 1 JKCF COC(=O)c1cccc(-n2c(C)cc([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c2C)c1 587752270 QIVVEKFZWCURTP-ZLOXQWCVSA-N 471.370 5.406 10 1 JKCF COc1ccc(C[C@]2(c3ccc(OC)cc3O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587808010 MRTIPRDMCVUQMM-ODCWNRFASA-N 486.381 5.332 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc(COc4ccc(C(C)(C)C)cc4)n3)c2C)c1 587924393 WIQHNSANYXIKFZ-UHFFFAOYSA-N 462.684 7.816 10 1 JKCF COc1ccc2c(c1)CC[C@H]1CN(CC[C@H]3CC[C@H](NC(=O)c4ccnc5ccccc45)CC3)CCN21 101034384 CADCSOBVENQHJX-CAOCKLPOSA-N 498.671 5.059 10 1 JKCF CCOC(=O)c1ccc(-n2c(C)cc([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c2C)cc1 587751709 OFGKJFDTNVTKHW-BSEYFRJRSA-N 485.397 5.796 10 1 JKCF C[C@]1(c2cc(OCc3ccccc3)cc([N+](=O)[O-])c2O)c2ccsc2CCN1Cc1ccco1 962712781 VYVXNLGNBMYONJ-AREMUKBSSA-N 476.554 5.856 10 1 JKCF Cc1cc(C)c(O)c([C@@]2(CCC(=O)O)NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)c1 963832746 RUSNBAPWCLGBLZ-GDLZYMKVSA-N 470.569 5.323 10 1 JKCF CCN(CCO[C@@H](C)OCC(C)C)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 33506310 FIZMOUUDNDBXRY-GSWFEHRJSA-N 459.503 5.780 10 1 JKCF O=C1/C(=C/c2cc(O)c(O)c(Br)c2)SC(=S)N1c1cccc(C(F)(F)F)c1 96909583 IPSJKXDNNVVRJD-MLPAPPSSSA-N 476.295 5.285 10 1 JKCF O=C1C(=C(O)Cc2ccccc2Cl)C(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1 101063600 HCPFGPUAVODNIN-UHFFFAOYSA-N 473.743 5.996 10 1 JKCF CCC[C@H](CC1(c2nc3ccc(Oc4ccc(N)cc4)cc3[nH]2)CCCC1)C(=O)OCc1ccccc1 587781259 HIFBMRKIWCPFHK-HSZRJFAPSA-N 497.639 7.299 10 1 JKCF CC(C)Cn1c2ccc(C(=O)c3ccco3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3 29125577 XJMISLGXDHARNX-UHFFFAOYSA-N 478.552 5.017 10 1 JKCF CCOC(=O)[C@@]1(C(C)=O)[C@H](c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2ccc(C)cc2)cc1 40394216 LLDMVONPUCWKNG-ZADOVNOBSA-N 470.573 5.929 10 1 JKCF O=C1c2ccccc2C(=O)c2c1ccc1[nH]c(-c3ccc(OCc4cccc(Cl)c4)cc3)nc21 587072133 WAVQAGICAIFPAY-UHFFFAOYSA-N 464.908 6.238 10 1 JKCF CCN(CC)c1ccc(C2(c3ccc(N(CC)CC)cc3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587428217 IQDPTFLBHNMLHO-HHHXNRCGSA-N 484.640 6.079 10 1 JKCF Cc1cc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)n1-c1ccc(C(=O)O)cc1 587580349 XGRDOIDBXNWHTB-RBJSKKJNSA-N 469.493 5.375 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(N3CCCC3)cc2C(F)(F)F)N1 587713317 SMJOOUKOWLZOIC-ODXCJYRJSA-N 457.309 5.831 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc(/C(=C/c4ccccc4O)C(=O)O)n3)c2C)c1 587924160 JCCHLQFKJPISKV-MTJSOVHGSA-N 462.596 6.270 10 1 JKCF CCCc1ccc(-n2c(C)cc([C@@H]3N[C@H](C(=O)O)Cc4cc(C(F)(F)F)c(Cl)cc43)c2C)cc1 963169145 HEHZYOAQVGCXRT-ZEQRLZLVSA-N 490.953 6.407 10 1 JKCF COc1ccc2c(c1)[C@](C(C)C)(C1C(=O)c3ccccc3C1=O)N(Cc1ccc(F)cc1)CC2 963300883 IXKGDBBBHZHPSR-GDLZYMKVSA-N 457.545 5.439 10 1 JKCF Cc1cccc2c1[C@]1(C[C@H](C)c3c(Cl)ccc(O)c31)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963841095 GTQXCSUQNUZMOG-PXJNRBPISA-N 471.981 5.741 10 1 JKCF Nc1ccc(Oc2ccc3nc([C@@H](Oc4ccc(F)cc4Cl)c4ccccc4)[nH]c3c2)cc1 587159682 SOGMZRPXVHZLLE-VWLOTQADSA-N 459.908 6.898 10 1 JKCF COc1cc2c([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c(C)n(C)c2cc1Br 587681041 JAQKIJUOQUSWFG-CWKPULSASA-N 496.218 5.783 10 1 JKCF CCCCc1cc(=O)oc2c(C)c(O)c([C@]3(C)N[C@@H](C)Cc4ccc(F)c(Br)c43)cc12 587837593 IZNAEDSQWTUUGN-CANCMXDXSA-N 488.397 5.849 10 1 JKCF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@]12CC(C)(C)Oc1cccc(O)c12 961790812 WGNMDBZHBXDJNN-MHZLTWQESA-N 450.579 5.348 10 1 JKCF Cc1cc2c(n1-c1cccc(C(=O)O)c1)CC(C)(C)C[C@]21c2cccc(Br)c2CCN1C 963268916 BCJWWVGUJDMOPI-MHZLTWQESA-N 493.445 5.950 10 1 JKCF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@]2(C)c1c(O)cc(C(F)(F)F)cc1F 963840840 CQGRFDXDPSSYRL-VOIUYBSRSA-N 497.485 5.759 10 1 JKCF Cc1cccc(NS(=O)(=O)c2cccc3c(NC(=O)/C=C/c4ccc(O)c(O)c4)cccc23)c1C 34074719 ZENFQLDHLYRMCF-FYWRMAATSA-N 488.565 5.321 10 1 JKCF C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)[C@H]1N=[N+]=[N-] 261115839 ITZFJBWSRFGJFS-AMWSZZEWSA-N 481.482 5.333 10 1 JKCF COc1ccc(O)c([C@@]2(CC(=O)c3ccccc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587808736 OLSPMGJZMKZWGD-ODCWNRFASA-N 484.365 5.353 10 1 JKCF COc1cccc(O)c1C1=NN(C(=S)Nc2ccccc2)[C@H](c2cccc3ccccc23)C1 1772584756 MAIBNYFSRIUAGN-QHCPKHFHSA-N 453.567 6.102 10 1 JKCF Cc1cc(C(=O)O)ccc1-n1c(C)cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C 587579939 WFVOXDZGGDVULL-IGKIAQTJSA-N 469.493 5.509 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc(C[C@@H](C)NC(=O)OC(C)(C)C)n3)c2C)c1 587924158 JBLWIGGJYBTDSZ-OAHLLOKOSA-N 457.665 6.395 10 1 JKCF COc1ccc(-c2cc3c(n2-c2cc4cnccc4c(Br)n2)CC(C)(C)CC3=O)cc1 587942277 VECRTHMJTCCTHK-UHFFFAOYSA-N 476.374 6.014 10 1 JKCF Cc1cc2c(n1-c1ccc(Cl)c([N+](=O)[O-])c1)C[C@@H](C)C[C@]21NCCc2c1c(C(C)C)nn2C 962917980 MNHOIUWIQUHGFA-BZQUYTCOSA-N 468.001 5.176 10 1 JKCF Cc1ccc2c(c1)c1c(n2C(=O)c2ccc(Cl)cc2)[C@H]2N(CC1)C(=O)c1ccccc1N2C 95554253 ADNSWRJXGGBQOT-RUZDIDTESA-N 455.945 5.439 10 1 JKCF CN(C)c1ccc([C@@H]2SCCC(=O)N2CCCNc2ccnc3cc(Cl)ccc23)cc1 98082413 CUSAMYAVNSIAII-DEOSSOPVSA-N 455.027 5.421 10 1 JKCF C/C(=C\C[C@@]12O[C@@]1(CO)C(=O)c1ccccc1C2=O)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C 169312249 LNQVWGHNPYNTIE-GRDVZGQUSA-N 482.705 7.341 10 1 JKCF COc1cc2c([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c(C)n(C)c2cc1Br 587684903 QQEVGZZDTVDNCV-CWKPULSASA-N 496.218 5.783 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](/C=C/c2ccc(N(C)C)cc2)(c2ccc(N)cc2)N1 587755154 NBPHQHBIDYQPTG-GBXMMOBGSA-N 480.425 5.728 10 1 JKCF Oc1ccc(C=Cc2cc(O)c3c(c2)O[C@H](c2ccc(O)c(O)c2)[C@@H]3c2cc(O)cc(O)c2)cc1 2356670161 BNYFXWWTCAXKNW-IXCJQBJRSA-N 470.477 5.356 10 1 JKCF Nc1c(Cl)cc(Cl)cc1C1(Nc2ccc(Cl)cc2Cl)C(=O)c2ccccc2C1=O 98084688 ROUXRLFRFWSWFR-UHFFFAOYSA-N 466.151 6.269 10 1 JKCF Oc1ccc2ccccc2c1[C@@H](Nc1nc2ccccc2s1)c1ccc(Cl)c(Cl)c1 169351641 DKMFGYYSKSECCP-QHCPKHFHSA-N 451.378 7.663 10 1 JKCF Cc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1cc(Cl)cc(Cl)c1 587701597 NZQCLMMVBVHJHJ-XFNZEKPQSA-N 482.224 6.926 10 1 JKCF Cc1cc(-c2csc(-c3ccc(NC(=O)c4ccco4)cc3)n2)c(C)n1-c1ccccc1F 587922242 MBAYLDONJJEBPS-UHFFFAOYSA-N 457.530 6.869 10 1 JKCF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@]2(C)c1ccc(O)c(CN2CCCC2)c1 963903570 AULMGHYKCILDGE-BTYSJIOQSA-N 494.632 5.196 10 1 JKCF COc1ccc(N2CCN(C[C@@H](OC(=O)c3ccc(Cl)cc3Cl)c3ccccc3)CC2)cc1 1857761066 VEPBYTKNGJUBDT-RUZDIDTESA-N 485.411 5.722 10 1 JKCF CNc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(Br)cccc12 29468883 QTINQDOWJBPOPI-UHFFFAOYSA-N 471.380 5.307 10 1 JKCF Cc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1ccc(Br)cc1 587677153 HBLQUBZGCJWVDI-AMXDTQDGSA-N 492.230 6.382 10 1 JKCF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1ccccc1-n1c(C)ccc1C 587860290 QGEOUUXYRFMPCF-UHFFFAOYSA-N 454.357 6.352 10 1 JKCF Oc1ccc([C@@H]2Oc3cc(O)ccc3[C@H]3[C@H]2c2cc(O)cc(O)c2[C@H]3c2ccc(O)c(O)c2)cc1 2356688509 CDBIQJLMFVWZLB-SATIQFTFSA-N 470.477 5.067 10 1 JKCF Oc1cccc(N2CCc3cc(O)ccc3[C@@H]2c2ccc(N3CCN(C4CCCC4)CC3)cc2)c1 13607755 JJRHZGGFNFBSQM-PMERELPUSA-N 469.629 5.315 10 1 JKCF CCOc1cccc([C@H]2CC(c3ccc4c(c3)OCO4)=N[C@H](c3cccc(Br)c3)N2)c1O 59524366 DESBTNDDSNAZNX-NLFFAJNJSA-N 495.373 5.505 10 1 JKCF COc1ccc([C@@H]2CC(c3c(O)ccc4ccccc34)=NN2c2ccc(Cl)cc2)c(OC)c1 96938908 CGULFCRFFGVLGF-DEOSSOPVSA-N 458.945 6.572 10 1 JKCF COc1ccc(Nc2ncnc3c2[C@@H](c2ccc(O)c(O)c2)c2c(c(=O)oc4ccccc24)O3)cc1 1772604029 ZSWVEGBVHKXYHA-NRFANRHFSA-N 481.464 5.032 10 1 JKCF COc1ccc2c(c1)[C@]1(Cc3ccccc3)CCN(Cc3ccccc3)[C@@H]1N2Cc1ccccc1 40378985 WGUGCNCYMARFHZ-ROJLCIKYSA-N 460.621 6.428 10 1 JKCF CC(C)Oc1ccc(-c2ccc(/N=N/c3cc(S(=O)(=O)O)c4ccccc4c3N)cn2)cc1 223767145 BGOXJHGCJDZDHT-BYYHNAKLSA-N 462.531 5.933 10 1 JKCF CC(C)C[C@H](Cc1cccc(Br)c1)c1nc2ccc(Oc3ccc(N)cc3)cc2[nH]1 586983157 WLTBKYXZGZGWOI-GOSISDBHSA-N 464.407 7.072 10 1 JKCF Nc1ccc(Oc2ccc3nc(Cn4nc(C5CC5)c5c(-c6ccc(F)cc6)ccnc54)[nH]c3c2)cc1 587166006 PGALTNNZWQMWEW-UHFFFAOYSA-N 490.542 6.414 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(Cl)cc2)(c2cc(F)ccc2O)N1 587732954 PAHWYBCLJAUWOW-AMXDTQDGSA-N 464.737 5.912 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc(-c4ccc5[nH]c(-c6cccs6)nc5c4)n3)c2C)c1 587924650 HKHNYKAITZVMIL-UHFFFAOYSA-N 498.702 8.211 10 1 JKCF C[C@@H]1C[C@H]2[C@]3(C)CC=C4c5cc(O)c(O)c(C=O)c5C=C[C@@]4(C)[C@@]3(C)CC[C@@]2(C)[C@H](O)C1=O 36445474 RWMHIVSHSBNIKO-MXSLEULHSA-N 450.575 5.129 10 1 JKCF CN(C)c1ccc(/C=C/c2sc3cc(Cc4ccccc4)c(Cc4ccccc4)cc3[n+]2C)cc1 82157194 QYVREXSLZQLWTA-UHFFFAOYSA-N 475.681 7.144 10 1 JKCF Oc1ccc(C=Cc2cc(O)cc3c2[C@@H](c2ccc(O)c(O)c2)[C@H](c2ccc(O)cc2)O3)cc1 2356680363 FWNQHARNXFOCMU-IZLXSDGUSA-N 454.478 5.651 10 1 JKCF Cc1ccc(C(=O)Nc2cccc(N3CCOCC3)c2)cc1-c1ccc(-c2csc(N)n2)cc1 3819365 BXYSMNSGJFCWKN-UHFFFAOYSA-N 470.598 5.457 10 1 JKCF Oc1cc(O)cc(/C=C/c2cc(O)c(O)cc2-c2c(O)cc(O)cc2/C=C/c2ccc(O)c(O)c2)c1 14767024 LRKNRUGVNBJHFV-AGYHSSTASA-N 486.476 5.339 10 1 JKCF Cc1ccc(-n2c(O)c3c(c2O)C2(O[C@H]3c3ccccc3)C(=O)c3ccccc3C2=O)cc1Cl 169717942 WZLJTSSHRBYEDZ-QFIPXVFZSA-N 471.896 5.244 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cc(C(F)(F)F)cc(Br)c3[nH]1)[C@@H]1CC=C[C@@H]21 587271966 MCUYIWUFDAAPBH-VFVRVIDISA-N 493.283 6.387 10 1 JKCF Cc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1ccc(OC(F)F)cc1 587716689 JWURBZNXBJCSOR-IPQOISQHSA-N 479.340 6.221 10 1 JKCF O=C(O)CCCCCCCCCCCCc1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O 587956905 FPLRFACDEHNUGO-UHFFFAOYSA-N 460.574 6.257 10 1 JKCF Cc1c(O)c(O)cc2c1C[C@H]1O[C@@]13[C@@]2(C)CC[C@@]1(C)[C@@H]2C[C@](C)(C(=O)O)CC[C@]2(C)CC[C@@]13C 4165625 PLXMKOYILCBYGS-NTTPLDFNSA-N 468.634 5.855 10 1 JKCF in-vitro CCCN(C)/N=N/c1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccccc3nc2c1 26847301 UKGPMICFOCOZTE-ORIPQNMZSA-N 462.579 5.844 10 1 JKCF Nc1c(/N=N/c2ccc(-c3ccccc3-c3ccccc3)nc2)cc(S(=O)(=O)O)c2ccccc12 223772604 FXPRBSDVRVUBFV-NVQSTNCTSA-N 480.549 6.813 10 1 JKCF COC(=O)c1cccc(-n2c(C)cc([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c2C)c1 587752267 QIVVEKFZWCURTP-JCQPUDPBSA-N 471.370 5.406 10 1 JKCF COc1cccc2c(-c3cc(Br)c4c(c3O)[C@@H](C)N[C@H](C)C4)c(C)cc(OC)c12 39145271 ODXXMDWIJYWOAK-ZIAGYGMSSA-N 456.380 5.896 10 1 JKCF CCCOCCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(C(F)(F)F)cc2)c1C 40918712 XCFNDCDGESJSCD-UHFFFAOYSA-N 465.537 5.844 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](/C=C\c2ccccc2)(c2ccc(O)c(O)c2O)N1 587819890 CBKTTWCCDAWHLR-AKWYXXGLSA-N 470.338 5.196 10 1 JKCF Cc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1cccc(Br)c1 587680955 PFXWKWCEVPDEHV-VERVWZFWSA-N 492.230 6.382 10 1 JKCF COc1cccc2c3c(cnc12)CCN[C@@]3(COc1ccccc1C(C)C)c1ccc(O)cc1O 963067106 NIAGLCUCQXAKJK-LJAQVGFWSA-N 470.569 5.246 10 1 JKCF CC[N+]1=C(C=C2Sc3cc(F)ccc3N2C)S/C(=C\C=C2/Sc3ccccc3N2C)C1=O 1911574330 UIGMCRIJMIXYFC-AEBOSEQSSA-N 482.651 5.881 10 1 JKCF CCOc1cc(/C=C/c2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)ccc1OC(F)F 587131367 ZCSTXUVPYIHUPK-XYOKQWHBSA-N 460.436 5.509 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](/C=C/c2ccccc2)(c2cc(Cl)ccc2O)N1 587705642 ZHTBNBNLNYWCRG-IVLLFPKESA-N 472.785 6.438 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2C(c2ccc(N(C)C)cc2)(c2ccc(N(C)C)cc2)N1 587755152 MZXCWKWEECYMOJ-QGZVFWFLSA-N 482.441 5.546 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)(c2cc(C(C)(C)C)c(O)cc2O)N1 587823647 VNWKIZHPAAOROR-QWXGXRTQSA-N 484.409 6.123 10 1 JKCF O=C(O)CCc1ccc(-c2cccs2)n1Cc1nc2ccccc2n1Cc1cccc(F)c1 587944638 FIUQRNQHIUFCPV-UHFFFAOYSA-N 459.546 5.819 10 1 JKCF CCOc1cccc([C@H]2C=C(c3ccc4c(c3)OCO4)N[C@H](c3ccccc3Cl)N2)c1O 2934366 XMEIMLIUEUQKKC-NLFFAJNJSA-N 450.922 5.147 10 1 JKCF Cc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1cc(C(=O)O)c2ccccc2c1 28707723 BYHNVNJAGUEUDK-UHFFFAOYSA-N 467.952 7.537 10 1 JKCF COc1cc(Br)cc(C=O)c1OCc1nc2ccc(Oc3ccc(N)cc3)cc2[nH]1 586980363 QHSVVBLTRUCIQC-UHFFFAOYSA-N 468.307 5.100 10 1 JKCF CC1(C)[C@H](/C=C(\Cl)c2ccc(Cl)cc2)[C@H]1c1nc2ccc(Oc3ccc(N)cc3)cc2[nH]1 587069831 FNXKCVCZVCZFQG-VXXXKMJTSA-N 464.396 7.610 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](Cc2ccc(F)cc2)(c2ccc(O)cc2O)N1 587730350 FMAUTPQNQPITRP-JCQPUDPBSA-N 460.318 5.159 10 1 JKCF COC(=O)c1cccc(-n2c(C)cc([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c2C)c1 587752268 QIVVEKFZWCURTP-NPMABZOXSA-N 471.370 5.406 10 1 JKCF Cc1ccc2c(c1)Oc1cc(O)cc(O)c1[C@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 587837697 KLAIZKGPTQBCBY-MYODQAERSA-N 456.311 5.240 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@@H](c3ccccc3)Oc3cc(O)cc(O)c32)N1 587851025 UJVDOAPCCVQWOL-LKEWYZSESA-N 470.338 5.301 10 1 JKCF COc1ccc(-c2ccc(C(=O)NCc3ccc(N4CCN(C)CC4)cc3)c3occc23)c(C)c1 61905440 OBYKXRHIFPIHOI-UHFFFAOYSA-N 469.585 5.099 10 3 JKCF O=C(c1ccc(-c2ccc3c(c2)CCNC3)s1)N1N=C(c2cccnc2)C[C@@H]1c1c(O)cccc1F 71332126 MQTQMFOWPSPMKH-HSZRJFAPSA-N 498.583 5.292 10 1 JKCF Cc1cc(-c2[nH]c3c(c(Br)cc4n[nH]cc43)c2N2CCCC2)c(C)n1-c1ccc(F)cc1 587623036 XEIKQRYIVYHIRA-UHFFFAOYSA-N 492.396 6.621 10 1 JKCF Cc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1cccc(C(F)(F)F)c1 587716793 WFWVRWAOMNTJMF-YTEVENLXSA-N 481.331 6.638 10 1 JKCF CCCCC[C@@H](CC(=O)C[C@@H](O)CC1(c2ccc(O)c(O)c2)CCCCC1)c1ccc(O)c(OC)c1 2356373855 JIIWZEPJVRQYIF-SQJMNOBHSA-N 498.660 6.478 10 1 JKCF Oc1ccc2ccccc2c1[C@@H](Nc1nc2c(Cl)cccc2s1)c1ccc(Cl)cc1Cl 169351593 QSHYXYQFWFUTET-QFIPXVFZSA-N 485.823 8.317 10 1 JKCF COc1ccc(C/N=N/c2nc(O)c(CC(=O)O)s2)cc1OCc1ccc(Cl)cc1Cl 169689843 FNECCXFRANGTJP-WJTDDFOZSA-N 482.345 5.654 10 1 JKCF O=C(O)c1ccc(COc2ccc(/C=C3\SC(=S)N(c4ccc([N+](=O)[O-])cc4)C3=O)cc2)cc1 473153092 YOBGGASSLIBDBB-BKUYFWCQSA-N 492.534 5.278 10 1 JKCF CCOc1ccc(-n2c(C)cc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2C)cc1 587576325 IXFOQVWYSYKLRJ-LEAFIULHSA-N 455.510 5.901 10 1 JKCF Cc1cc(C=O)c(C)n1-c1cccc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587578920 SIKJXLFZCQIMFN-LSYYVWMOSA-N 453.494 5.489 10 1 JKCF COc1cc(O)c(C2=NN(C(=S)Nc3ccccc3)[C@H](c3cccc4ccccc34)C2)cc1OC 1772655394 XERNIKRSENWCMM-DEOSSOPVSA-N 483.593 6.111 10 1 JKCF Oc1cc(O)cc([C@H]2c3c(C=Cc4ccc(O)c(O)c4)cc(O)cc3O[C@H]2c2ccc(O)c(O)c2)c1 2356558816 MTYSFTYBAMMIGE-NSOVKSMOSA-N 486.476 5.062 10 1 JKCF Clc1cccc(CNc2ncnc3c2nc(-c2ccc(N4CCCC4)cc2)n3C[C@H]2CCCO2)c1 82181183 YRLONEBKSSHLBK-HSZRJFAPSA-N 489.023 5.538 10 1 JKCF CC(C)=CCc1c2c(c(O)c3c(=O)c4c(CC=C(C)C)c(O)c(O)cc4oc13)C=CC(C)(C)O2 141697942 PZEFOQWTVCSUOC-UHFFFAOYSA-N 462.542 6.265 10 1 JKCF CC(C)=CCC/C(C)=C/Cc1c(O)c(O)c2oc3ccc(O)c(O)c3c(=O)c2c1CC=C(C)C 238735882 ZOURMQOUCBHGGX-LICLKQGHSA-N 464.558 6.513 10 1 JKCF Nc1ccc(Oc2ccc3nc([C@@H](c4ccc(Br)cc4)N4CCCC4)[nH]c3c2)cc1 586986358 WTDPYSCETOSIBW-HSZRJFAPSA-N 463.379 5.885 10 1 JKCF CCN1CCN(c2ccc([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c(Cl)c2)CC1 587700546 ZEUSCVNRKVADOL-JLCFBVMHSA-N 466.826 5.007 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)c2ccc(Cl)cc2)(c2ccccc2O)N1 587700797 MIVVTZOGTATLRI-JBEBIEQOSA-N 488.784 5.998 10 1 JKCF CCCC[C@H](CC)CNc1ccc(C(=O)c2nc(C(=O)O)cc3cc(O)c(O)cc23)cc1F 13490171 CEEWMBRFNDYWMI-AWEZNQCLSA-N 454.498 5.343 10 1 JKCF COc1ccc(-c2cc(N3CCCC3)n(-c3cccc(Cl)c3)c(=O)c2/N=N/c2cccc(C)c2)cc1 103221413 LXLMFWSWUUXCPO-QNEJGDQOSA-N 499.014 7.491 10 1 JKCF Cc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1ccc(OCC(=O)O)cc1 587749759 FFMKQVPQAMTOKQ-YEBMWUKDSA-N 487.369 5.083 10 1 JKCF CCN(CC)C(=S)/N=N\c1c(O)n(CN(Cc2ccccc2)Cc2ccccc2)c2ccccc12 28526500 DWWPVSNIFPGQMM-FLWNBWAVSA-N 485.657 6.717 10 1 JKCF CCn1c(SCC(=O)/N=N/c2c(O)[nH]c3ccccc23)nnc1-c1ccc(C(C)(C)C)cc1 101694103 XDUHNYCBXXUDAH-CYYJNZCTSA-N 462.579 5.852 10 1 JKCF Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC(C)(C)c2ncc(-c3cn[nH]c3)cc21 118097291 YMXMAWSGGPOFTA-UHFFFAOYSA-N 450.521 5.959 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cc(Br)c(F)c(F)c3[nH]1)[C@H]1CC=C[C@@H]21 587275895 HHHCVUWSJVNNMW-DDBGAENHSA-N 461.266 5.647 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@](/C=C/c2ccc(N(C)C)cc2)(c2ccccc2)N1 587752560 DQTZRESGUOPGLQ-KNNUPCHQSA-N 465.410 6.145 10 1 JKCF COc1cccc2c(Nc3ccc(-c4nc5c(C(N)=O)cccc5[nH]4)cc3)c3ccccc3nc12 1857749489 NTAZCBOERHQPJJ-UHFFFAOYSA-N 459.509 5.782 10 1 JKCF Cc1cc(C)n(CCCCCC2(C)COC(c3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)OC2)n1 13755452 BOQCJNRJHSITES-UHFFFAOYSA-N 484.644 6.869 10 1 JKCF c1ccc(CCCNc2ncnc3c2nc(-c2ccc(N4CCCC4)cc2)n3C[C@H]2CCCO2)cc1 82179861 QEDSNWYYLBMRAD-RUZDIDTESA-N 482.632 5.317 10 1 JKCF Cc1c(O)c(O)cc2c1CC[C@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]12C 238752531 NBMIXMLIGPLJPK-KHYSSQCESA-N 454.651 6.724 10 1 JKCF in-vitro COc1ccc(-c2nc(CNC(=S)SCc3ccccc3)cc3c4ccccc4n(C)c23)cc1 474610024 ZFTLZEYXEPNDBT-UHFFFAOYSA-N 483.662 6.710 10 1 JKCF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(N=Nc3ccc(N(CC)CC)cc3)cc1)CC2=O 587467721 GLQWXUHCXLVFBJ-LJAQVGFWSA-N 471.601 7.487 10 1 JKCF O=[N+]([O-])OCCC1CCN(Cc2cc(Nc3ccnc4cc(Cl)ccc34)ccc2O)CC1 71340739 YTAGXFMBZQNUOP-UHFFFAOYSA-N 456.930 5.148 10 1 JKCF O=C1c2ccccc2C(=O)c2c1ccc1nc(-c3nc(Br)sc3C3CC3)[nH]c21 587011878 DMOHZBVRJFVASN-UHFFFAOYSA-N 450.317 5.102 10 1 JKCF Cc1nn(-c2cccc(-c3nc4ccc5c(c4[nH]3)C(=O)c3ccccc3C5=O)c2)c(C)c1Cl 587065347 OOVOEPQYCACVCY-UHFFFAOYSA-N 452.901 5.461 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cc(OC(C)C)c(Br)cc3[nH]1)[C@H]1CC=C[C@@H]21 587272032 NPABTPJFFZZFJP-GTQRCTGISA-N 483.366 6.156 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc(-c4ccc(S(N)(=O)=O)cc4)n3)c2C)c1 587924142 HTXWKKQKQRWDIT-UHFFFAOYSA-N 455.630 5.254 10 1 JKCF Cc1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(Oc3ccc4c(c3)CCC4)c(F)c2)s1 587944737 HMBGMPPVUGXGDD-UHFFFAOYSA-N 461.558 6.952 10 1 JKCF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@@]1(C)c1cc(Br)cc(F)c1O 961772310 CMSHLZXDRARTAH-DEOSSOPVSA-N 491.401 5.709 10 1 JKCF Cc1ccc(O)c([C@]2(CC(=O)c3ccco3)NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)c1 962948957 BSFLDRLDJLJZOZ-SANMLTNESA-N 485.502 5.480 10 1 JKCF CCN(CC)c1ccc([C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2N)cc1F 963140892 NLJXMIWLGKOUBC-HHHXNRCGSA-N 477.580 5.059 10 1 JKCF CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CCN(CC3CCCCC3)CC2)cc1 1857568712 NNXTUAUQXQVDHA-UHFFFAOYSA-N 494.083 5.182 10 1 JKCF Oc1ccc(C=Cc2cc(O)cc3c2[C@H](c2cc(O)cc(O)c2)[C@@H](c2ccc(O)c(O)c2)O3)cc1 2356558335 VJVQHVVOEFJLIO-WUFINQPMSA-N 470.477 5.356 10 1 JKCF CC(C)=C[C@@H](O)CC(=CCCC(C)=CCCC(C)=CCc1cc(C(=O)O)cc(O)c1O)C(=O)O 2356582294 DSQUGJQRKXTUOK-HSZRJFAPSA-N 472.578 5.520 10 1 JKCF C[C@H](CNc1ncnc2c1nc(-c1ccc(N3CCCC3)cc1)n2C[C@@H]1CCCO1)c1ccccc1 82188042 JSSKGJKUUIKMEK-BWKNWUBXSA-N 482.632 5.488 10 1 JKCF Cc1cc(N)c2c(c1)C(=O)C[C@@](C(=O)c1ccccc1)(c1ccc(C(=O)C(=O)c3ccccc3)cc1)O2 587406158 PYZRPWAECJMOLU-HKBQPEDESA-N 489.527 5.386 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)(c2cc(Br)ccc2O)N1 587683851 XONFTWFCFFNQIY-DMZKTXOQSA-N 491.198 5.882 10 1 JKCF CCCNc1cc(OCC)c(Br)cc1-n1c(C)ccc1-c1ccc(SC)cc1 587936929 NNHIAYFDRVHBLL-UHFFFAOYSA-N 459.453 7.158 10 1 JKCF Cc1c(F)c(Br)cc([N+](=O)[O-])c1-n1c(CCC(=O)O)ccc1-c1cccs1 587943506 FVFLFKQACNYIDP-UHFFFAOYSA-N 453.289 5.341 10 1 JKCF CCCCCc1cc(CC[C@@H]2C[C@H](O)[C@H]3C=Cc4c(cc(O)c(O)c4OC)[C@H]3O2)ccc1O 2356510930 RLIJJISTFZHRBJ-ZCXMQSQVSA-N 454.563 5.011 10 1 JKCF CC(C)=CCC/C(C)=C\Cc1c(O)c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c12 15120656 YACCKSNWKYYRID-YVLHZVERSA-N 464.558 6.513 10 1 JKCF CCOC(=O)[C@]1(C(C)=O)[C@H](c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2cccc(OC)c2)cc1 40403095 MOQAWLMPEZTUFL-QGYCSVRKSA-N 486.572 5.629 10 1 JKCF COc1ccc2c(c1)CC[C@@H]1CN(CC[C@H]3CC[C@H](NC(=O)c4ccc5ccccc5n4)CC3)CCN21 253637878 FJHLCKCKZLFMEY-DNRSQYFGSA-N 498.671 5.059 10 1 JKCF Cc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1cccc([N+](=O)[O-])c1 587748453 UTMCPSBKTNMXDU-VERVWZFWSA-N 458.331 5.528 10 1 JKCF Cc1cccc(Cn2c(C)c([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c3ccccc32)c1 587759292 ZWBUKNPTSCQKEO-XGCWNURASA-N 477.421 6.832 10 1 JKCF Cc1ccc([C@@H]2NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)n1-c1ccc(Cl)cn1 962957186 NXAZVMJINSXUAF-QFIPXVFZSA-N 461.915 5.594 10 1 JKCF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2c(O)ccc(F)c2Cl)N1C(=O)c1ccc(Cl)cc1 963008406 BQUGQBMORLRBGW-MBSDFSHPSA-N 499.325 5.561 10 1 JKCF CCN(CC)c1ccc([C@H](CN2CCCC2)n2cccc(-c3ccc(C(F)(F)F)cc3)c2=O)cc1 13488444 XPGJLLTWODTDLV-SANMLTNESA-N 483.578 6.066 10 1 JKCF COc1ccc2nc3cc(Cl)ccc3c(NC3C[C@@H]4CC[C@@H](C3)N4Cc3ccccc3)c2c1 103070375 NSFCBCZYZVXFBW-VXKWHMMOSA-N 458.005 6.658 10 1 JKCF C[C@]12CC[C@H]3[C@@H](CC[C@H]4C(=O)C(=O)CC[C@]34C)[C@@H]1Cc1c2nc2cccc3c2c1-c1ccccc1C3=O 587206200 BLPJXTLMEJVAEJ-QRIUWCLBSA-N 489.615 6.251 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc(COc4ccccc4-c4ccccc4)n3)c2C)c1 587924117 GLGLRJFEKFLYOC-UHFFFAOYSA-N 482.674 8.186 10 1 JKCF CCCCCc1cc(CC[C@@H]2C[C@H](O)[C@@H]3C=Cc4c(cc(O)c(O)c4OC)[C@H]3O2)ccc1O 2356510927 RLIJJISTFZHRBJ-CARROKOZSA-N 454.563 5.011 10 1 JKCF Cc1cc(N)c2c(c1)C(=O)C[C@H](C1=S=C(c3ccc(-c4ccc(C=O)s4)s3)C=C1)O2 587415372 ZKHBHEBVFJJJQW-QGZVFWFLSA-N 451.594 5.210 10 1 JKCF Cc1ccc([C@@]2(c3cc(O)c(O)c([N+](=O)[O-])c3)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587744996 ITXUJTNEQXBGMX-NPMABZOXSA-N 487.325 5.042 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc([C@H]4CN(Cc5ccccc5)CCO4)n3)c2C)c1 587924786 JABBICUMAAPKLG-AREMUKBSSA-N 475.683 6.513 10 1 JKCF CCOc1cc(C)c(-c2csc(NC(=O)/C=C/c3ccc(N4CCOCC4)cc3)n2)c(C)c1 653796444 WDDXWZKKVSEGMB-JXMROGBWSA-N 463.603 5.314 10 1 JKCF Oc1cc(O)cc(/C=C/c2ccc3c(c2)O[C@H](c2ccc(O)c(O)c2)[C@@H](c2cc(O)cc(O)c2)O3)c1 13384051 PKWWKWRCCYGTHQ-DPBCGFEQSA-N 486.476 5.344 10 1 JKCF biogenic,in-vitro CCOC(=O)[C@]1(C(C)=O)[C@@H](c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2cccc(OC)c2)cc1 40403101 MOQAWLMPEZTUFL-VPHKQAPASA-N 486.572 5.629 10 1 JKCF CCOC(=O)[C@@]1(C(C)=O)[C@@H](c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2ccc(Cl)cc2)cc1 40913960 CVYCCFZKPBKKNB-MHEMTQTFSA-N 490.991 6.274 10 1 JKCF Fc1cc(F)c2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(CNCc3ccc(C(F)(F)F)cc3)cc1)N2 84756836 SEFWFJVLDLXRNR-SLSDLSHTSA-N 470.485 7.100 10 1 JKCF CCN(CC)c1ccc(CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 95588354 HQTFIXIGVHWIOU-UHFFFAOYSA-N 457.039 5.886 10 1 JKCF O=C1c2ccccc2-c2cc(-c3ccc4c(c3)[C@@H]3C=CC[C@@H]3[C@@H](C(=O)O)N4)nc3ccc(O)c1c23 586989345 FSSUUSUKGPKEFL-OJMYTPRHSA-N 460.489 5.357 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)N1 587747375 NETGPQDEZYCDQU-JLCFBVMHSA-N 462.363 5.284 10 1 JKCF CC[C@@H]1CN2CCc3cc(OC)c(OC)c(O)c3[C@@H]2C[C@H]1C[C@H]1NCCc2c1[nH]c1ccccc21 2356745316 RODNUEHZDGMZOD-WRGFRKCQSA-N 475.633 5.113 10 1 JKCF CN(C)c1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c1ccc1ccccc12 27727926 FDIZUUVSMFGSRY-UHFFFAOYSA-N 456.571 5.722 10 1 JKCF Cc1ccc(CNc2ncnc3c2nc(-c2ccc(N4CCCC4)cc2)n3CCN2CCCCC2)cc1 82179179 ACQSJSVPLONAJA-UHFFFAOYSA-N 495.675 5.500 10 1 JKCF COc1ccc([C@H](Nc2cc(C)c(Cl)cn2)c2ccc3cccnc3c2O)c(OC)c1OC 203771150 XBEHCOBNEHDJGX-JOCHJYFZSA-N 465.937 5.525 10 1 JKCF CN(C)c1ccc([C@H](O)[C@@]2(c3ccccc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587341870 ZDKJTYMMZXCWKK-BKHJTQGXSA-N 483.539 5.585 10 1 JKCF Cc1ccc(C(=O)O)cc1-n1c(C)cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C 587580808 ZLFNALANYOQFJQ-RPLLCQBOSA-N 469.493 5.509 10 1 JKCF Cc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1ccccc1Br 587676495 DWNUOTLBKZIIOF-YTEVENLXSA-N 492.230 6.382 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)(c2ccc(N3CCOCC3)cc2)N1 587773581 KCYPLXSBTZBWMZ-WXTAPIANSA-N 481.409 5.251 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc(CCn4nc(C(F)(F)F)cc4C)n3)c2C)c1 587924121 GQHCEXUIEHPNSJ-UHFFFAOYSA-N 476.593 6.706 10 1 JKCF COc1ccccc1NC(=S)N1N=C(c2ccccc2O)C[C@@H]1c1cccc2ccccc12 1772577020 KBZLKJSOHPTUQI-XMMPIXPASA-N 453.567 6.102 10 1 JKCF Cc1ccc(/C(=C(\CCCO)c2ccccc2)c2ccc(N3CCN(C(C)C)CC3)cc2)cc1 1857540368 NXHXHKXWVITXTN-KTMFPKCZSA-N 454.658 6.257 10 1 JKCF CCOC(=O)[C@@]1(N)[C@@H](Sc2ccccc2)[C@H]2C[C@H]1[C@H](c1cccc(Nc3ccc(N)cc3)c1)C2 1857597419 UNERZHAOJDVDOW-MDGYZDPRSA-N 473.642 5.557 10 1 JKCF OCCC/C(=C(\c1ccc(Br)cc1)c1ccc(N2CCNCC2)cc1)c1ccccc1 1857613146 HQXZBGLBXKEQAP-RQZHXJHFSA-N 477.446 5.590 10 1 JKCF c1nc(NC2CCCCCC2)c2nc(-c3ccc(N4CCCC4)cc3)n(C[C@H]3CCCO3)c2n1 82190184 SZLUNRTYIPDATG-HSZRJFAPSA-N 460.626 5.407 10 1 JKCF CCN(CC)S(=O)(=O)c1ccc2nc(-c3ccc(N=Nc4ccc(N(C)C)cc4)cc3)[nH]c2c1 587195029 FFUIWJQFYHSQQS-UHFFFAOYSA-N 476.606 5.742 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3ccc(Br)c([N+](=O)[O-])c3[nH]1)[C@@H]1CC=C[C@@H]21 587272937 XYFUUYCPPITLMF-QFSBIZTOSA-N 470.283 5.277 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(Br)cc(Br)c2O)N1 587675295 AVPMZRSDFFOLNB-KWKYVRJSSA-N 493.996 5.442 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1cc3ccccc3cc1Oc1cc(O)cc(O)c12 587838436 BHPDHAAYEDRJKD-SRGMZFCMSA-N 492.344 6.084 10 1 JKCF COc1c(O)c(O)cc2c1C=C[C@@H]1[C@@H]2O[C@@H]2C[C@H](c3ccc(O)c(CCC(C)C)c3)CC[C@H]2[C@@H]1O 2356730043 BNXFJJIGAIDAHS-PCJNMIFYSA-N 480.601 5.428 10 1 JKCF CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)c(OC)c1 26935433 JWTSTBXPBZXXDX-UHFFFAOYSA-N 480.546 5.590 10 1 JKCF CCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)c(NC)c1 27196711 ZNXOMNXVPRWMGM-UHFFFAOYSA-N 462.619 6.495 10 1 JKCF CCN(CC)C(=O)c1ccc2nc3ccccc3c(NC3CCN(Cc4ccccc4)CC3)c2c1 28572099 QIZZSZVHEFHPLA-UHFFFAOYSA-N 466.629 5.947 10 1 JKCF CCOC(=O)[C@]1(C(C)=O)[C@H](c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2cccc(Cl)c2)cc1 40901069 NRZUAXNNERDDPX-OUUPHGMSSA-N 490.991 6.274 10 1 JKCF CCN(CC)c1ccc(/N=N\c2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cc1 914431263 FCHDFDWESRUUDK-QPLCGJKRSA-N 457.600 5.269 10 1 JKCF COc1ccc(C2=NN(C(=S)Nc3ccccc3)[C@@H](c3cccc4ccccc34)C2)c(O)c1 1772645181 YKMKRIVEBNDRJD-RUZDIDTESA-N 453.567 6.102 10 1 JKCF OCCC/C(=C(\c1ccc(O)cc1)c1ccc(N2CCN(C3CCCCC3)CC2)cc1)c1ccccc1 1857617467 IGZBAESITHHXGI-ULIFNZDWSA-N 496.695 6.579 10 1 JKCF Oc1cc(O)cc(C=Cc2cc3c(cc2O)O[C@@H](c2ccc(O)c(O)c2)[C@@H]3c2cc(O)cc(O)c2)c1 2356599200 QOBRIVOFSCJJOV-IZLXSDGUSA-N 486.476 5.062 10 1 JKCF Cc1cccc2c(/N=N/c3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[N+](=O)[O-])c(O)[nH]c12 101682018 CWZJULANKCPANY-OCOZRVBESA-N 485.909 5.960 10 1 JKCF Cc1cc(C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)c(C)n1-c1ccc(F)cc1 587658148 IFJTVHKZTHOZOF-UHFFFAOYSA-N 455.464 5.438 10 1 JKCF CN(C)c1ccc(/C(F)=C(F)/C(F)=C(F)/C(F)=C(\F)c2ccc(Br)cc2)cc1 1655358 DOEIIWUESIRGGI-HZDHKWBCSA-N 462.231 7.581 10 1 JKCF CC[C@@H](C)c1cc(C)c2c(c1O)[C@@H](NC(=O)CN1CCN(c3cccc(Cl)c3)CC1)C(C)(C)C2 84462601 YGHWHOFPLQPQLM-DNOBIOAJSA-N 484.084 5.429 10 1 JKCF CCN(CC)c1ccc(C(NC(=O)/C=C/c2ccccc2)NC(=O)/C=C/c2ccccc2)cc1 95578747 CWBKXVQNZUWMHA-YHARCJFQSA-N 453.586 5.191 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cccc(OCc4ccccc4)c3[nH]1)[C@@H]1CC=C[C@@H]21 587275342 CHOJTQOJJKQLJT-FHAGJXEFSA-N 452.514 6.185 10 1 JKCF Cc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1cccc(Br)c1 587681567 QDEBYWNUOJEISZ-AMXDTQDGSA-N 492.230 6.382 10 1 JKCF COc1cc(/C=C/c2nc3cccc(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)c3[nH]2)cc(O)c1O 587786941 YUSPAOHBQVLAQE-VMPITWQZSA-N 487.409 5.563 10 1 JKCF Cc1cccc(C(=O)C[C@]2(c3ccc(C)cc3O)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587822180 LQUVAKOMNJLKJR-MRDQGFSESA-N 482.393 5.961 10 1 JKCF COc1ccc2c(c1)[C@@](COc1ccc(C(C)C)cc1)(c1ccc(O)cc1O)N(C(C)C)CC2 962092908 RKEFMBBUBBFOCG-GDLZYMKVSA-N 461.602 5.819 10 1 JKCF Oc1cc(Br)c(F)cc1[C@@H]1c2ccccc2C[C@@H]2CN(c3ccccc3)CCN12 962647958 VOVSMCPRGRFJFY-KOSHJBKYSA-N 453.355 5.130 10 1 JKCF Cc1c(O)c(O)cc2c1C=C[C@]1(C)C2=CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]12C 38658077 CBCMYJMFDLVEHM-MNCHQJGTSA-N 450.619 6.930 10 1 JKCF in-vitro CC[C@H](C)Cn1c(-c2ccc(N3CCCC3)cc2)nc2c(NCCc3cccc(F)c3)ncnc21 82179534 BBZZNJOFUDHXIK-FQEVSTJZSA-N 472.612 5.933 10 1 JKCF Nc1ccc(Oc2ccc3nc(-c4cc(-c5ccccc5Cl)nc5ccccc45)[nH]c3c2)cc1 587060159 COTLFKZCXHQIAO-UHFFFAOYSA-N 462.940 7.473 10 1 JKCF CCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1 26841900 XLFPAGZDCCPGNW-UHFFFAOYSA-N 464.547 5.972 10 1 JKCF O=C1c2ccccc2C(=O)c2c1ccc1nc(-c3cc(C(F)(F)F)ccc3C(F)(F)F)[nH]c21 587095131 QILFWVPABBFRGK-UHFFFAOYSA-N 460.333 6.043 10 1 JKCF CN(C)c1ccc(N=Nc2ccc(-c3nc4c([N+](=O)[O-])cc(Br)cc4[nH]3)cc2)cc1 587196541 UZVPMEDMFSQRNO-UHFFFAOYSA-N 465.311 6.382 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](/C=C/c2ccc(N(C)C)cc2)(c2ccc(F)cc2)N1 587728251 AGIXSXZLOYASBC-XRFUIFJFSA-N 483.400 6.285 10 1 JKCF COc1cc2c(cc1OC)[C@H](C1=S=C(c3ccc(-c4ccc(C=O)s4)s3)C=C1)N(C)[C@H](C)C2 962633116 STWKYYZTKFCNCJ-PVPMGCCUSA-N 495.691 5.920 10 1 JKCF C[C@@H]1C[C@]2(NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)c2c(O)ccc(Br)c21 962962249 WRZMPVNHRSELIJ-MCMMXHMISA-N 482.340 5.576 10 1 JKCF Oc1ccccc1[C@H]1CC(c2ccccc2)=NN1c1nc(-c2cccc(Br)c2)cs1 1857620908 BJKRPBZRGHLHLQ-JOCHJYFZSA-N 476.399 6.634 10 1 JKCF COc1cc([C@@H]2C[C@H](O)[C@@H]3CC[C@H](c4ccc(O)c(CCC(C)C)c4)C[C@@H]3O2)cc(O)c1O 2356356158 JOBCVQVHSPADRU-YPRGCLDVSA-N 456.579 5.175 10 1 JKCF O=C1/C(=C/c2ccccc2S)N=C(c2ccccc2)N1c1nc2c(Cl)cc(Cl)cc2s1 6019466 UOKWSWLSESHUQD-YVLHZVERSA-N 482.417 6.726 10 1 JKCF CCOc1cc(/C=C\c2nc3ccc(Oc4ccc(N)cc4)cc3[nH]2)cc(Br)c1OC 586978631 ZJUHTVHVZZIRCI-WCIBSUBMSA-N 480.362 6.278 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc(CCCN4C(=O)c5ccccc5C4=O)n3)c2C)c1 587924321 RTXWVRGYLGWSSH-UHFFFAOYSA-N 487.650 6.168 10 1 JKCF COc1ccc([C@H]2C=CCN(Cc3ccc(N(C)C)cc3)CC(=O)N2Cc2ccc(F)cc2)cc1 18099408 HDPOTAKAJXRKDQ-MUUNZHRXSA-N 473.592 5.042 10 3 JKCF O=C(O)c1cc2cc(O)c(O)cc2c(C(=O)c2ccc(Oc3cc(Cl)cc(Cl)c3)c(F)c2)n1 3815869 OFFOWGBNSQMDSP-UHFFFAOYSA-N 488.254 5.813 10 1 JKCF Oc1cc(O)cc([C@@H]2c3c(cc(O)c4c3ccc3cc(O)c(O)cc34)O[C@@H]2c2ccc(O)c(O)c2)c1 13384048 HJVFPIFXFXQWKU-LEAFIULHSA-N 484.460 5.198 10 1 JKCF biogenic O=C(COc1ccc(Cl)cc1)N[C@H](c1ccccc1)c1cc(Cl)c2cccnc2c1O 40933243 CSPPRPSFEHIVJS-JOCHJYFZSA-N 453.325 5.532 10 1 JKCF Cc1cc(O)c(C2=NN(c3ccc(S(N)(=O)=O)cc3)[C@H](c3ccc(Cl)cc3)C2)cc1Cl 73163825 SAYFBJXYWKQZQD-NRFANRHFSA-N 476.385 5.011 10 1 JKCF C/C(=C\C[C@@]12O[C@@]1(CF)C(=O)c1ccccc1C2=O)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C 195043397 IOBYLHHKZAVEDW-SYSGAKPQSA-N 484.696 8.318 10 1 JKCF O=C1c2ccccc2C(=O)c2c1ccc1nc(CCn3nc(C(F)(F)F)c(Cl)c3C3CC3)[nH]c21 587117570 UNTXFVAHNXUVJN-UHFFFAOYSA-N 484.865 5.327 10 1 JKCF COc1ccc(-c2ccc(-c3nc4ccc5c(c4[nH]3)C(=O)c3ccccc3C5=O)c(F)c2)c(F)c1 587152308 LOJRFPPSCKHJMH-UHFFFAOYSA-N 466.443 5.959 10 1 JKCF CC(C)(C)OC(=O)N[C@]1(c2nc3ccc(Oc4ccc(N)cc4)cc3[nH]2)[C@@H]2CCCO[C@@H]2C1(C)C 587240076 QVANDXUZCPYRFQ-SWGGMNADSA-N 478.593 5.492 10 1 JKCF CC(C)CNC(=O)c1c(-c2ccc(COC(=O)Cc3ccc(O)c(O)c3)cc2)oc2ccccc12 1772654469 JWHMXIWROMXXEQ-UHFFFAOYSA-N 473.525 5.183 10 1 JKCF CCN(CC)CCCOc1ccc(-c2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)cc1 28643342 QRBRRHSPNJDMDT-UHFFFAOYSA-N 453.542 5.116 10 1 JKCF COc1ccc2c(c1)CC[C@@H]1CN(CC[C@H]3CC[C@H](NC(=O)c4cccc5cccnc45)CC3)CCN21 254088659 PIHZDDZVIOMFHO-DNRSQYFGSA-N 498.671 5.059 10 1 JKCF Cc1cc(O)c([C@]2(c3ccccc3Cl)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1Cl 587692087 JOMOIJJPTSAOTF-ZAMGYDSWSA-N 495.219 6.735 10 1 JKCF Nc1ccc(Oc2ccc3nc(-c4cccc(CSc5cc(F)ccc5F)c4)[nH]c3c2)cc1 587140440 ASNKWFJBAHMEQA-UHFFFAOYSA-N 459.521 7.175 10 1 JKCF CC1CCN(c2ccc([C@]3(C)NCCc4c3[nH]c3ccc(OCc5ccccc5)cc43)cc2)CC1 963816994 JAGWDPQEZVAGIH-HKBQPEDESA-N 465.641 6.392 10 1 JKCF CC(C)=CCCC(C)=CCc1c([C@@H]2CC(=O)c3c(cc4c(c3O)CCC(C)(C)O4)O2)ccc(O)c1O 2356430706 ZKXNHDOOHYNYTO-DEOSSOPVSA-N 492.612 6.849 10 1 JKCF CC1(C)CCC[C@]1(C)c1cc(CCc2cc(O)c(O)c([C@]3(C)CCCC3(C)C)c2)cc(O)c1O 14587387 MYECOVYBJKADOX-RNPORBBMSA-N 466.662 7.230 10 1 JKCF biogenic Cc1cccc(CNC(=O)CN2C(=O)/C(=C/c3ccc(-c4ccc(Cl)cc4)o3)SC2=S)c1 40393534 RTXTXFYNFCBDST-MTJSOVHGSA-N 483.014 5.426 10 1 JKCF Cn1cc(-c2cccc(Br)c2-n2c(CCC(=O)O)ccc2-c2ccccc2)cn1 587934202 DIIABKFJFKUQGN-UHFFFAOYSA-N 450.336 5.325 10 1 JKCF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@@](c2ccccc2)(c2cc(Cl)ccc2O)N1 962928944 YZWOMMMHVKEAHS-LSYYVWMOSA-N 487.939 5.434 10 1 JKCF COc1ccc(Cl)c2c1CCN[C@]2(COc1c(C)ccc(C)c1C)c1ccc(O)cc1O 963268877 AAZFWTVIFDJTGJ-AREMUKBSSA-N 453.966 5.153 10 1 JKCF Oc1cccc(N2CCc3cc(O)ccc3[C@@H]2c2ccc(N3CCN(C4CCCCC4)CC3)cc2)c1 13607763 NYTXFAONXOFVQE-HKBQPEDESA-N 483.656 5.705 10 1 JKCF O=C(/N=N/c1c(O)[nH]c2ccc(Br)cc12)c1cc(-c2cccc3ccccc23)[nH]n1 17146977 KICCTNVHWVLFLA-BYYHNAKLSA-N 460.291 6.103 10 1 JKCF CCN(CC)C(=S)/N=N/c1c(O)n(CN(Cc2ccccc2)Cc2ccccc2)c2ccccc12 101030294 DWWPVSNIFPGQMM-QVIHXGFCSA-N 485.657 6.717 10 1 JKCF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@]2(c1ccccc1)c1ccc(O)cc1O 963852256 BYFWVOFZJIIAJY-PBBNMVCDSA-N 489.568 5.335 10 1 JKCF CCCCNCc1c(O)c(CC=C(C)C)c(O)c2c(=O)c3c(CC=C(C)C)c(OC)c(O)cc3oc12 1857645445 TWFBISZZEGXCJO-UHFFFAOYSA-N 495.616 5.979 10 1 JKCF COc1ccc2c(c1)[C@H](c1ccc(-c3ccc(C=O)cc3)cc1O)N(Cc1ccc(F)cc1)CC2 963305580 ZUFKOLXZDMUVEG-PMERELPUSA-N 467.540 6.167 10 1 JKCF CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)cc(-c2c(F)cccc2F)c1O 28011585 JZISEFRATBTTJW-UHFFFAOYSA-N 467.947 7.124 10 1 JKCF C1=CC=C2NCCCCCC/N=C3\C=CC=CC=C3NCCc3cccc(c3)CC/N=C\2C=C1 104585156 HQCKIMXQBSJQEB-RYJJHBMFSA-N 452.646 5.427 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(N3CCN(Cc4ccccc4)CC3)cc2)N1 587768701 VWDMSAPLLWHUQC-UZTOHYMASA-N 494.452 5.534 10 1 JKCF Cc1cc2c(n1-c1cc(F)cc(F)c1)CC(C)(C)C[C@@]21c2c(F)cccc2C[C@@H]2CCCN21 963112403 SNSOWIHCUKYYKZ-KMRXNPHXSA-N 450.548 6.440 10 1 JKCF O=C(Nc1ccccc1)N(Cc1cc(Br)ccc1O)c1ccc(Br)cc1 72175741 ZAMGUXZWRLYNDE-UHFFFAOYSA-N 476.168 6.156 10 1 JKCF Nc1c(/N=N/c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc(S(=O)(=O)O)c2ccccc12 223753870 YFGBHHFAOUJHOV-ZQHSETAFSA-N 472.448 6.165 10 1 JKCF CC(=O)c1cccc(-n2c(C)cc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2C)c1 587574449 AXYSCWDVTFKDMQ-LBNVMWSVSA-N 453.494 5.705 10 1 JKCF Cc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1cc(Cl)cc(Cl)c1 587701595 NZQCLMMVBVHJHJ-SAHAZLINSA-N 482.224 6.926 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(-c3ccc(C(F)(F)F)cc3)ccc2O)N1 587709754 ARVRZRQVLXQNBY-VERVWZFWSA-N 480.299 6.603 10 1 JKCF Cc1ccc([C@@]2(c3cc(O)c(O)c([N+](=O)[O-])c3)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587744292 GTYZCOMQGDBSDJ-NPMABZOXSA-N 487.325 5.042 10 1 JKCF CCN(CC)c1ccc([C@@H](CN2CCCC2)n2cccc(-c3ccc(C(F)(F)F)cc3)c2=O)cc1 13488443 XPGJLLTWODTDLV-AREMUKBSSA-N 483.578 6.066 10 1 JKCF COc1c2cccc(C)c2c2c3c(coc13)[C@H](OCc1coc3c1C(=O)c1c(C)cccc1C3=O)OC2 14589598 DPBHOOKYVQGUTJ-SSEXGKCCSA-N 494.499 6.325 10 1 JKCF biogenic c1cc(N2CCCC2)ccc1CNC[C@H]1CCC[C@@H](CNCc2ccc(N3CCCC3)cc2)C1 95592175 QZVYLAXEAXNSED-HNRBIFIRSA-N 460.710 5.573 10 1 JKCF O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2cccc(Cc3ccccc3)c2)SC1=S 96923606 LZADRNHVSOJIOY-IWQUUTMOSA-N 459.592 5.175 10 1 JKCF CC(C)=CCc1c(O)c(O)c2oc3c(CCC(C)(C)O)c(O)cc(O)c3c(=O)c2c1CC=C(C)C 238776004 HPMDIAZVVQISBV-UHFFFAOYSA-N 482.573 5.490 10 1 JKCF Cc1sc2c(c1C)C(=O)N/C(=C\S[C@@H](C)c1nc3ccc(Oc4ccc(N)cc4)cc3[nH]1)N2 587031209 MFFRARXMFXCODU-HXJASHHUSA-N 477.615 6.064 10 1 JKCF Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C/c1nc2ccc(Oc3ccc(N)cc3)cc2[nH]1 587087379 PPSRNBPWJDSSMA-ACCUITESSA-N 490.394 6.968 10 1 JKCF COc1cccc2c3c(cnc12)CCN[C@]3(COc1ccc(C(C)C)c(C)c1)c1ccc(O)cc1O 963045485 GFTLVPRBPIHSGX-SSEXGKCCSA-N 484.596 5.555 10 1 JKCF CC1=CCCC(C)(C)[C@@H]1CC(C[C@]1(O)C(=O)c2cc(O)cc(O)c2C(=O)[C@@]1(C)Cl)=C(C)C 2356855006 QYGRDYUHWNHSEG-BAEUJYSMSA-N 460.998 5.705 10 1 JKCF COc1cccc(C(=O)N[C@H](c2ccc(Cl)cc2Cl)c2cc(Cl)c3cccnc3c2O)c1 6427112 SAFJDSNNTHRFSY-OAQYLSRUSA-N 487.770 6.429 10 1 JKCF CCCC[C@@H](CC)CNc1ccc(C(=O)c2nc(C(=O)O)cc3cc(O)c(O)cc23)cc1F 13490170 CEEWMBRFNDYWMI-CQSZACIVSA-N 454.498 5.343 10 1 JKCF Oc1ccc2ccccc2c1[C@H](Nc1nc2c(Cl)cccc2s1)c1ccc(Cl)c(Cl)c1 169351648 ZHKFSGHSVIGTLV-JOCHJYFZSA-N 485.823 8.317 10 1 JKCF COc1cc(O)c([C@@]2(CCc3ccccc3)N[C@H](C)Cc3ccc(F)c(Br)c32)c(O)c1 587806768 JHFWFOZOPRIKKN-BZQUYTCOSA-N 486.381 5.419 10 1 JKCF Cc1cccc(C(=O)C[C@@]2(c3ccc(C)cc3O)N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587822183 LQUVAKOMNJLKJR-QUGAMOGWSA-N 482.393 5.961 10 1 JKCF Cc1cc2c(n1-c1ccc3c(c1)OCO3)CC(C)(C)C[C@]21c2ccc(F)cc2C[C@H]2CCCN21 963101238 JQLPXODIJCEWNY-PBBNMVCDSA-N 458.577 5.890 10 1 JKCF COc1ccc2c(c1OC)[C@@](C)(c1ccc(N3CCCCCC3)cc1)N(C(=O)c1ccccc1N)CC2 963147455 YCIQIXADJWZJGI-WJOKGBTCSA-N 499.655 5.628 10 1 JKCF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@H](c2cc(Br)cc(Cl)c2O)N1 963186966 LQIKLQKLWDFYJM-FZMZJTMJSA-N 485.083 5.169 10 1 JKCF O=C1NC(=S)S/C1=C\c1cc2ccccc2cc1OCc1ccc(-c2ccccc2)cc1 36184609 FVEZWAIZDOYXIB-XYGWBWBKSA-N 453.588 6.575 10 1 JKCF CCCCCNc1ncnc2c1nc(-c1ccc(N3CCCC3)cc1)n2CC[C@@H]1CCCN1C 82186384 QKNAKUSWFGBKTN-QFIPXVFZSA-N 461.658 5.180 10 1 JKCF COC(=O)c1c2c(nc3ccccc13)-c1cc(OC)c(OC)c(OCc3ccc(Cl)cc3)c1C2=O 95586837 WRMNPYPWRWDOQF-UHFFFAOYSA-N 489.911 5.482 10 1 JKCF CC1=NN(c2ccc3c(c2)Nc2ccccc2S3)[C@@H]2N=C(S)N[C@@H](c3ccccc3O)[C@@H]12 103171529 FFNBZRJQZZHTHY-VJBWXMMDSA-N 459.600 5.369 10 1 JKCF Cc1cc(C(=O)NCc2ccc([N+](C)(C)C)cc2)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1 205654989 YCVAZEPPABUAOJ-UHFFFAOYSA-O 470.568 6.115 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc(C(c4ccccc4)c4ccccc4)n3)c2C)c1 587924470 ZUTXZQOJJGECIM-UHFFFAOYSA-N 466.675 8.120 10 1 JKCF CC(C)=CCCC(C)=CC[C@@]1(O)C(=O)c2cc(O)c(C)c(O)c2C(=O)[C@]1(Cl)CC=C(C)C 2356626361 VGHMRYUOZDKQTD-CLJLJLNGSA-N 460.998 5.933 10 1 JKCF O=C(CSc1nnc(SCc2cccc3ccccc23)s1)/N=N\c1c(O)[nH]c2ccccc12 13122061 JDDZIERIQPOAOO-QPLCGJKRSA-N 491.623 6.573 10 1 JKCF CC[C@@H](C)Cn1c(-c2ccc(N3CCCC3)cc2)nc2c(NCc3ccc(F)cc3)ncnc21 82185600 MFLDSFZQPALJGZ-LJQANCHMSA-N 458.585 5.891 10 1 JKCF c1ccc(CCn2c(-c3ccc(N4CCCC4)cc3)nc3c(NC4CCCCCC4)ncnc32)nc1 82190565 FJNHQALDBCYSRW-UHFFFAOYSA-N 481.648 5.866 10 1 JKCF N[C@@H]1N=C(c2cccc([N+](=O)[O-])c2)C=C(c2ccc(Nc3c4ccccc4nc4ccccc34)cc2)O1 84688608 GPTHVRDDZCMYED-GDLZYMKVSA-N 487.519 6.143 10 1 JKCF Cc1[nH]n(-c2ccc(Cl)c(Cl)c2)c(=O)c1/N=N/c1c(O)cc(S(=O)(=O)O)c2ccccc12 169330413 CYXDGGFETIXHCO-WCWDXBQESA-N 493.328 5.302 10 1 JKCF CN1/C(=C/C=C/C2=[N+](CCCS(=O)(=O)O)c3ccccc3C2(C)C)C(C)(C)c2ccccc21 299855276 AVXULDQQWFVQOG-UHFFFAOYSA-O 465.639 5.208 10 1 JKCF Cc1cc(O)c([C@@]2(c3ccccc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1Cl 587691110 BYOPNZQYKPLKGT-LFVRLGFBSA-N 460.774 6.082 10 1 JKCF Cc1ccc(C)c2c(N=NC(=O)/C(=C\C=C\c3ccccc3)NC(=O)c3ccccc3)c(O)[nH]c12 617960026 IWRVZHLCCQQBQY-KTJNPRMXSA-N 464.525 6.128 10 1 JKCF COc1cc2c(c(O)c1O)[C@@]1(C=C(c3ccccc3)O2)NC2(CC2)Cc2ccc(Br)cc21 961610253 BCDGPJZJUIINOS-SANMLTNESA-N 492.369 5.224 10 1 JKCF COc1cc2c(c(O)c1O)[C@]1(C=C(c3ccccc3)O2)c2ccsc2CCN1Cc1cccn1C 962394394 AQFGVVYDFVWNQT-NDEPHWFRSA-N 486.593 5.242 10 1 JKCF Cc1ccc([C@H]2N[C@@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)n1-c1ccc(Cl)cc1 962708738 KTUYJNJGOYKHEE-QUCCMNQESA-N 452.835 5.285 10 1 JKCF COc1cc([C@@H]2CC(=O)c3c(cc(O)c(CCC=C(C)CCC=C(C)C)c3O)O2)cc(O)c1O 2356619105 TWFWJYAFHVXQKU-QFIPXVFZSA-N 468.546 5.849 10 1 JKCF Cc1cc(S[C@@H]2C(=O)C[C@](CCc3ccc(N)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO 1545760 YDZPKVMVMXBCHP-LEAFIULHSA-N 483.674 5.371 10 1 JKCF Cc1c(O)c(O)cc2c1C[C@H]1O[C@@]13[C@@]2(C)CC[C@@]1(C)[C@H]2C[C@](C)(C(=O)O)CC[C@]2(C)CC[C@@]13C 4165639 PLXMKOYILCBYGS-OIUNZJGJSA-N 468.634 5.855 10 1 JKCF in-vitro Cc1cc(C)c(NC(=O)N(Cc2ccc(N3CCN(C)CC3)cc2)C2CCCCCC2)c(C)c1 13779993 FKOCTXNQBINOCN-UHFFFAOYSA-N 462.682 6.121 10 1 JKCF COc1ccc2c(c1)[C@](COc1ccc(C(C)C)cc1)(c1ccc(O)cc1O)N(C(C)C)CC2 962092913 RKEFMBBUBBFOCG-LJAQVGFWSA-N 461.602 5.819 10 1 JKCF COc1ccc([C@@H]2CC(c3ccc4ccccc4c3O)=NN2C(=S)Nc2ccccc2)cc1 1857547960 MUDROYOJXNDCFW-VWLOTQADSA-N 453.567 6.102 10 1 JKCF COc1cc2c([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c(C)n(C)c2cc1Br 587681032 JAQKIJUOQUSWFG-CHNSCGDPSA-N 496.218 5.783 10 1 JKCF COc1ccc(OC[C@@H]2c3ccc(N(C)C)cc3CCN2C(=O)c2cccc(Cl)c2)cc1 1772598721 YLIHWEXCNJIVPT-RUZDIDTESA-N 450.966 5.233 10 1 JKCF Oc1ccc(C=Cc2cc(O)cc3c2[C@H](c2cc(O)cc(O)c2)[C@H](c2ccc(O)c(O)c2)O3)cc1 2356558333 VJVQHVVOEFJLIO-NSOVKSMOSA-N 470.477 5.356 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C(c3ccccc3)Oc3c2ccc(O)c3O)N1 587839972 VZLQZKVTZRFUAR-RZFZLAGVSA-N 468.322 5.211 10 1 JKCF Cc1ccc(O)c([C@@]2(CC(=O)c3ccco3)NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)c1 962948937 BSFLDRLDJLJZOZ-AREMUKBSSA-N 485.502 5.480 10 1 JKCF COc1ccc2c(c1)[C@@](C(C)C)(C1C(=O)c3ccccc3C1=O)N(Cc1ccc(F)cc1)CC2 963300884 IXKGDBBBHZHPSR-LJAQVGFWSA-N 457.545 5.439 10 1 JKCF CCOC(=O)c1cc2c(CN3CCCCC3)c(O)c(OC)cc2nc1CSc1ccccc1 40421246 DVXLFZBUEFTGRR-UHFFFAOYSA-N 466.603 5.404 10 1 JKCF C/C(=C\C[C@]12O[C@@]1(CO)C(=O)c1ccccc1C2=O)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C 40843972 LNQVWGHNPYNTIE-UYWLUDNRSA-N 482.705 7.341 10 1 JKCF Cc1cc(C(=O)c2ccc(-c3ccccc3)cc2)c(C)n1-c1ccc(-c2nnn(C(=O)N(C)C)n2)cc1 96258078 LAMRWNPESOFMFE-UHFFFAOYSA-N 490.567 5.175 10 1 JKCF CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCc1ccccc1/C2=C(/C)c1noc(=O)[nH]1 141463676 WYGJUFNQDNBQMH-LGUFXXKBSA-N 491.595 5.413 10 1 JKCF Oc1ccc(/C=C/c2cc(O)cc3c2[C@@H](c2ccc(O)c(O)c2)[C@H](c2ccc(O)cc2)O3)cc1 238758255 FWNQHARNXFOCMU-YVYUXZJTSA-N 454.478 5.651 10 1 JKCF O=C1c2ccccc2C(=O)c2c1ccc1nc([C@H]3Nc4ccc(Cl)cc4[C@H]4C=CC[C@H]43)[nH]c21 587078441 QZPQVDDFPGYECA-AQKDONEWSA-N 451.913 5.818 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccc(Cl)cc1Oc1cc(O)cc(O)c12 587695187 IMCQKUZVXIDWKX-MLMJSJRWSA-N 476.729 5.585 10 1 JKCF Cc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(O)c(C23CC4CC(CC(C4)C2)C3)c1 587820724 FAYMSANVXWOLPF-YKLQURAESA-N 484.453 6.694 10 1 JKCF COc1ccc(C2=C[C@]3(N[C@@H](C)Cc4cc(Br)c(F)cc43)c3c(O)cc(O)cc3O2)cc1 587837134 CXSHQSYIEPBZTE-ZJWNCGCPSA-N 498.348 5.219 10 1 JKCF CCCCCc1cc([C@@H]2CC[C@@H]3[C@H](O)C[C@@H](c4cc(O)c(O)c(OC)c4)O[C@@H]3C2)ccc1O 2356538496 GDWFCGRMBXPDDP-GEOWKFAKSA-N 456.579 5.320 10 1 JKCF Cc1ccc2c(c1)/C(=C1\SC(N3N=C(c4ccccc4)C[C@@H]3c3ccc(Cl)cc3)=NC1=O)C(=O)N2 95556668 ONYQBDAHOUSBMS-VNRABVQOSA-N 498.995 5.792 10 1 JKCF COc1ccc2c(C)c(CCc3nc4ccc(Oc5ccc(N)cc5)cc4[nH]3)c(=O)oc2c1C 586917672 FILMFKCMEILRCP-UHFFFAOYSA-N 455.514 5.454 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(Br)cc(Br)c2O)N1 587675296 AVPMZRSDFFOLNB-MLXNANBUSA-N 493.996 5.442 10 1 JKCF Cc1ccc(O)c([C@@]2(CC(=O)c3cccc(F)c3)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587730743 KDOFRXZAYXTEIE-MQNRADLISA-N 486.356 5.792 10 1 JKCF COC(=O)c1cccc(-c2cccc([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c2O)c1 587806622 KFNYDFCITZLJJH-WHEQGISXSA-N 470.338 5.371 10 1 JKCF COc1ccc(-c2cc3c(n2-c2cccc(Br)c2[N+](=O)[O-])CC(C)(C)CC3=O)cc1 587935558 BWYSXOPJWPIEOI-UHFFFAOYSA-N 469.335 5.979 10 1 JKCF COc1ccc(NC(=S)N2N=C(c3ccc(OC)cc3O)C[C@H]2c2cccc3ccccc23)cc1 1772642631 CQFZGGRZABZOHY-SANMLTNESA-N 483.593 6.111 10 1 JKCF CCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)c(OC)c1 26841612 WVXIXBVAEFTGOJ-UHFFFAOYSA-N 463.603 6.462 10 1 JKCF O=C(c1ccccc1)c1ccccc1Nc1nc(Nc2ccc3ccccc3c2)ncc1[N+](=O)[O-] 64516542 RELFEIAFNRGAGN-UHFFFAOYSA-N 461.481 6.256 10 1 JKCF COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccccc2Cl)s1 95598624 NZKUQLJLALMHSF-IYBDPMFKSA-N 492.066 5.065 10 1 JKCF CC1=NN(c2ccc(Cl)c(Cl)c2)C(=O)[C@H]1/N=N/c1n[nH]c2nc3cc4ccccc4cc3cc12 103271847 WZYRQDAHUNKPPY-GRMDPGNGSA-N 488.338 6.446 10 1 JKCF COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)[C@H]4CC(=O)c5c(cc(O)c(O)c5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1 238732443 JWRJXVVGUKGUAW-ISDJXUMGSA-N 482.661 6.452 10 1 JKCF CNc1cccc2c1C(=O)c1ccccc1[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587334359 JICQCAJWRHFWEJ-GGXMVOPNSA-N 465.480 5.420 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(Cl)c(I)c2O)N1 587738837 RAVJDFAIMRQFPP-MLXNANBUSA-N 496.545 5.175 10 1 JKCF COc1ccc([C@H]2CC(c3ccc4ccccc4c3O)=NN2C(=S)Nc2ccccc2)cc1 1857547959 MUDROYOJXNDCFW-RUZDIDTESA-N 453.567 6.102 10 1 JKCF CC(C)C(=O)Nc1cc2ccccc2cc1-c1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O 587247730 RNLZJVYCOZAHJG-UHFFFAOYSA-N 459.505 5.753 10 1 JKCF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)c2cc(CC)ccc2O[C@H]1c1ccc(O)c(O)c1 587487104 YPCQHTLHVSSJCX-WUFINQPMSA-N 474.509 5.039 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1cc3ccccc3cc1Oc1cc(O)cc(O)c12 587838164 AWPYACMJLLCZPO-ZBSNKRKSSA-N 492.344 6.084 10 1 JKCF COc1ccc(-c2cccc(-c3nc4ccc5c(c4[nH]3)C(=O)c3ccccc3C5=O)c2C)c(OC)c1 587929048 KZSPHICHVIWHQY-UHFFFAOYSA-N 474.516 5.998 10 1 JKCF Cc1cc(O)c(C2=NN(c3ccc(S(N)(=O)=O)cc3)[C@@H](c3ccccc3Cl)C2)cc1Cl 73162506 PUPBQXYQKQWRSV-OAQYLSRUSA-N 476.385 5.011 10 1 JKCF COc1cc(-c2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)cc(Cl)c1OCC(C)C 587046170 LQLAVFXLSNCZBX-UHFFFAOYSA-N 460.917 5.702 10 1 JKCF O=C1c2ccccc2C(=O)c2c1ccc1[nH]c(-c3ccc(-c4cc(Cl)ccc4Cl)o3)nc21 587051610 PXWYGNHIZLBAQW-UHFFFAOYSA-N 459.288 6.572 10 1 JKCF CC1(C)[C@H](/C=C(\Cl)c2ccc(Cl)cc2)[C@@H]1c1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O 587071038 JBGOMFLDBGVFDI-DCTUARHXSA-N 487.386 7.011 10 1 JKCF COc1cc(O)cc(O)c1[C@]1(/C=C\c2ccccc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587809208 RUMSZVLHRPEPMP-XPLNYDMMSA-N 484.365 5.499 10 1 JKCF CCN(CC)c1ccc([C@H]2c3ccc4c(c3CCN2C(=O)OC(C)(C)C)NCCC4)c(O)c1 961776277 LLUSIOFZQLMLRT-RUZDIDTESA-N 451.611 5.479 10 1 JKCF CC(C)=CCCC(C)=CC[C@@]1(O)C(=O)c2cc(O)c(C)c(O)c2C(=O)[C@@]1(Cl)CC=C(C)C 2356626363 VGHMRYUOZDKQTD-IZZNHLLZSA-N 460.998 5.933 10 1 JKCF O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCCc2ccccn2)cc1)C(=O)O 13782254 DQRYEVIVZNJERV-MHZLTWQESA-N 466.537 5.042 10 1 JKCF CCCN(CCC)c1ccc(C(NC(=O)Cc2ccccc2)NC(=O)Cc2ccccc2)cc1 95574056 ACLRMEGZKLFCJJ-UHFFFAOYSA-N 457.618 5.029 10 1 JKCF Cc1ccc(S(=O)(=O)Oc2ccc(NCCc3ccccc3)c3c2C(=O)c2ccccc2C3=O)cc1 299827014 VJJXWGRNCSGPIU-UHFFFAOYSA-N 497.572 5.193 10 1 JKCF Cc1cccc2c1Oc1cc(O)cc(O)c1[C@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 587843822 USRYEOKADUUWOR-MYODQAERSA-N 456.311 5.240 10 1 JKCF Cc1cc(-c2csc(-c3cccnc3Nc3ccc(C(C)(C)C)cc3)n2)c(C)n1-c1ccccc1F 587922470 PBTABLDFRLUVNM-UHFFFAOYSA-N 496.655 8.460 10 1 JKCF CCCN1[C@H](C)Cc2ccccc2[C@@]12C[C@@H](C)Cc1c2cc(C)n1-c1ccc(OC)c(OC)c1 963231231 QESXEWDBMMDAII-KSWJDTNCSA-N 458.646 6.285 10 1 JKCF O=C1c2ccccc2C(=O)c2c1ccc1[nH]c(-c3ccc(COc4ccccc4Cl)o3)nc21 587064706 NJYXUAXGQANTSP-UHFFFAOYSA-N 454.869 5.831 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(Br)cc(C(F)(F)F)c2O)N1 587711767 LZXOUBLZRXRQPK-ZIDLFYJRSA-N 483.097 5.699 10 1 JKCF Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)n1-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl 587941144 MUYSVHZRNHOYEQ-UHFFFAOYSA-N 483.631 7.123 10 1 JKCF COc1c(O)cc(O)c2c1OC(c1ccccc1)=C[C@]21c2cccc(F)c2CCN1[C@@H]1CCSC1 962692345 BAQDGIQCQFGWAM-WRHNGFHOSA-N 491.584 5.286 10 1 JKCF CCCN1[C@@H](C)Cc2ccccc2[C@@]12c1cc(Br)ccc1Oc1cc(O)cc(O)c12 963232476 SPWVOSJEBQEVEB-MQNRADLISA-N 466.375 5.915 10 1 JKCF Cc1ccc(N(CC(=O)/N=N/c2c(O)[nH]c3ccccc23)S(=O)(=O)c2ccc3ccccc3c2)cc1 13677350 FUILVOSYSLIWPS-QVIHXGFCSA-N 498.564 5.841 10 1 JKCF COc1c(-c2ccc(O)c(O)c2)oc2cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c2c1=O 15120639 SFMXXEOUUFGNQC-OVCLIPMQSA-N 452.503 5.526 10 1 JKCF biogenic,in-vitro CNC(=O)OCc1cc(NC(=O)OC(C)(C)C)cc(Nc2c3ccccc3nc3ccccc23)c1 26953228 PULGKOWKDAKQKY-UHFFFAOYSA-N 472.545 6.335 10 1 JKCF Cc1ccc(-c2cc(Br)ccc2OCc2ccccc2)n1-c1ccc(S(C)(=O)=O)cc1 28822623 TXTLDKZQCRNXMV-UHFFFAOYSA-N 496.426 6.198 10 1 JKCF COc1ccc(C[C@@]2(c3ccc(O)cc3O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587805892 GOZXVMJKSRJSEZ-BSEYFRJRSA-N 472.354 5.029 10 1 JKCF CCOc1cccc([C@H]2C=C(c3ccc4c(c3)OCO4)N[C@@H](c3ccc(Br)cc3)N2)c1O 2934337 NHJWASKIHQMQNO-CJFMBICVSA-N 495.373 5.256 10 1 JKCF COc1cc2c3c(c1)O[C@@H](c1cc(C)n(-c4ccc(I)c(C)c4)c1C)[C@@H](C2)C3=O 587427183 HJTMWZVSUJWZBS-CYFREDJKSA-N 499.348 5.504 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2cc(Cl)ccc2O)(c2ccccc2Cl)N1 587700689 VUWBMAYEGZKXSF-AMXDTQDGSA-N 481.192 6.427 10 1 JKCF COc1ccc(OC)c2c1C[C@@H](C)N[C@]21CCCc2c1cc(-c1ccccc1)n2-c1ccc(C)cc1 963633482 ILFWPKJTWSAFOU-KCEHZKJRSA-N 478.636 6.584 10 1 JKCF COc1ccc(N2CCN(Cn3nc([C@H](C)c4ccc(CC(C)C)cc4)oc3=S)CC2)cc1 64436883 BYHWFJFBWAKKBJ-HXUWFJFHSA-N 466.651 5.344 10 1 JKCF Cc1ccc(S(=O)(=O)N(CC(=O)/N=N/c2c(O)[nH]c3ccccc23)c2ccc(C)c(C)c2)cc1 101915907 BOQCMDSRHIJJKZ-BYYHNAKLSA-N 476.558 5.305 10 1 JKCF C[C@@H]1CCCc2sc(-n3cccc3)c(-c3nc4c5c(ccc4[nH]3)C(=O)c3ccccc3C5=O)c21 587030943 MQPREGDPJHNPRU-OAHLLOKOSA-N 463.562 6.297 10 1 JKCF Cc1ccc2c(c1)C(=O)[C@]1(N[C@@H](C)Cc3cc(Br)c(F)cc31)[C@H](c1ccc(O)c(O)c1)O2 587828854 AJPFNYSULCNXDM-GJULRBOBSA-N 498.348 5.054 10 1 JKCF COc1c(O)cc(O)c2c1OC(c1ccccc1)=C[C@@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 587840560 ZHPGIJCLIODLOA-CANCMXDXSA-N 498.348 5.219 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@@H](c3ccc(O)cc3)Oc3cc(O)cc(O)c32)N1 587845897 BYEATCKPMYIFNB-RQDQDCRNSA-N 486.337 5.007 10 1 JKCF CC(C)OP(=O)(OC(C)C)C(=Cc1ccc(N(C)C)cc1)P(=O)(OC(C)C)OC(C)C 1772644472 TTWYZJBGWLXACR-UHFFFAOYSA-N 475.503 7.137 10 1 JKCF O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccccc2OCc2ccccc2)SC1=S 96929611 OMOJFPRPBIDCAD-BNDVRQRFSA-N 475.591 5.163 10 1 JKCF O=[N+]([O-])c1ccc2nc(/C=C(\O)c3ccc(Cl)cc3)c(/C=C(\O)c3ccc(Cl)cc3)nc2c1 103521673 BZHRXDOBVMVKBT-KBZHBASMSA-N 480.307 6.957 10 1 JKCF COc1cc(C=C2C(=O)N(c3ccc(Cl)cc3)N(c3ccc(Cl)cc3)C2=O)cc(OC)c1OC 653777857 KVOXEJXAXLCEFS-UHFFFAOYSA-N 499.350 5.398 10 1 JKCF CNc1ccc(NC)c2c1C(=O)c1ccccc1[C@]21c2cccc(F)c2CCN1[C@@H]1CCSC1 962699008 DPYBQJVKWBNCCE-JYRCXFKTSA-N 473.617 5.109 10 1 JKCF CC(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc([C@@](O)(c4cccnc4)C(C)C)c3)cc2)CC1 1857765254 RLRRAQZTOSMYSH-HDJDAXJMSA-N 490.047 5.466 10 1 JKCF CCOc1cccc([C@H]2C=C(c3ccc4c(c3)OCO4)N[C@H](c3ccc(Br)cc3)N2)c1O 2934341 NHJWASKIHQMQNO-NLFFAJNJSA-N 495.373 5.256 10 1 JKCF Oc1ccc(Cl)cc1[C@@H]1C=C(c2ccc3c(c2)OCO3)N[C@H](c2c(F)cccc2Cl)N1 2936809 IJIXTOCPZFLYCE-MBSDFSHPSA-N 459.304 5.541 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cc(Br)c(F)c(F)c3[nH]1)[C@H]1CC=C[C@H]21 587275898 HHHCVUWSJVNNMW-FHGNATFXSA-N 461.266 5.647 10 1 JKCF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(N=Nc3ccc(N(CC)CC)cc3)cc1)CC2=O 587467718 GLQWXUHCXLVFBJ-GDLZYMKVSA-N 471.601 7.487 10 1 JKCF Cc1cc(-n2c(C)cc([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c2C)ccc1Br 587505117 UVBNQBDCOOCILH-VWLOTQADSA-N 464.403 6.750 10 1 JKCF Cc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1cccc(Br)c1 587680958 PFXWKWCEVPDEHV-YTEVENLXSA-N 492.230 6.382 10 1 JKCF Cc1cc([C@@H]2N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c(C)n1-c1ccc(OC(F)F)cc1 962981669 VOIVRYHVILDIMN-RXVVDRJESA-N 482.861 5.315 10 1 JKCF O=C1CC(CSc2nnc(-c3ccncc3)o2)=NN1c1c2ccccc2nc2ccc(Cl)cc12 49067924 DGBJBTKTTBCTBS-UHFFFAOYSA-N 486.944 5.371 10 1 JKCF Cc1ccc(NC(=O)Cn2c(O)c(/N=N/C(=O)c3cc4ccccc4cc3O)c3ccccc32)cc1 101752040 GBBPNMGSLZKXTF-NVQSTNCTSA-N 478.508 6.077 10 1 JKCF Cc1cc([C@]2(CN3CCCC3)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n1-c1ccc(F)cc1 587505558 JEJJNZUXCNDDPX-SSEXGKCCSA-N 472.604 6.069 10 1 JKCF CC1=CCCC(C)(C)[C@@H]1CC(C[C@@]1(O)C(=O)c2cc(O)cc(O)c2C(=O)[C@]1(C)Cl)=C(C)C 2356855007 QYGRDYUHWNHSEG-JSRBVGTNSA-N 460.998 5.705 10 1 JKCF CC(C)=CCC/C(C)=C/Cc1c(O)cc2oc3c(CC=C(C)C)c(O)c(O)cc3c(=O)c2c1O 15253948 PWWHMSASQNNPJB-LICLKQGHSA-N 464.558 6.513 10 1 JKCF biogenic,in-vitro COC(=O)c1c(OCc2ccc(OC)cc2)c2ccccc2c2oc3c(c12)C(=O)c1ccccc1C3=O 28569240 GITUVDOZXIUQEE-UHFFFAOYSA-N 492.483 5.736 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3c(Br)cnc(Cl)c3[nH]1)[C@@H]1CC=C[C@H]21 587271782 IKTUFQMPPILXCN-RWSFTLGLSA-N 460.719 5.417 10 1 JKCF CCOC(=O)c1ccc(-n2c(C)cc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2C)cc1 587576745 KJONUJLOTUBWLH-NAKRPHOHSA-N 483.520 5.679 10 1 JKCF Cc1ccc(O)c([C@]2(c3ccccc3Cl)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587693589 DXIKHCCEJHNYKP-QKFKETGDSA-N 460.774 6.082 10 1 JKCF CC(C)=CC[C@@H]1C(=O)c2ccccc2C(=O)[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587823786 ROKNTWAMKJEUBH-NLWZSEAUSA-N 456.355 5.369 10 1 JKCF COC(=O)c1cc(-n2c(CCC(=O)O)ccc2-c2ccc(Cl)cc2)c(Cl)cc1Br 587935484 AVPRMSXYQOWFMM-UHFFFAOYSA-N 497.172 6.017 10 1 JKCF CCOC(=O)[C@@]1(C(C)=O)[C@@H](c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2cccc(O)c2)cc1 40899513 COXZFDKDTFUVFN-VXXBUXGOSA-N 472.545 5.326 10 1 JKCF Oc1ccc(Cl)cc1CN1CCC[C@@H](COC(c2ccc(F)cc2)c2ccc(F)cc2)C1 45323371 HFNIGVRJXHFEMY-GOSISDBHSA-N 457.948 6.342 10 1 JKCF CCN(CC)CCCOc1ccc(N2C(=O)/C(=C/c3c(Cl)cccc3Cl)SC2=S)cc1 84690355 AHWIRNDUTKPXPV-QNGOZBTKSA-N 495.497 6.510 10 1 JKCF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12C=C(c1ccccc1)Oc1c2ccc(O)c1O 587609191 MVCILTPQDHQYKR-LXFBAYGMSA-N 466.445 5.094 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2cc(Br)ccc2O)(C(C)(C)C)N1 587675890 BEJPKTXWINLGOH-BIBXISHDSA-N 471.208 5.880 10 1 JKCF Cc1c([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccc2n1Cc1ccccc1Cl 587692016 AMRDTZPSJNQRPZ-HAWMADMCSA-N 497.839 7.177 10 1 JKCF CC(C)c1cc2c(c(O)c1O)[C@@]1(c3nnc([C@H](C)NC(=O)OC(C)(C)C)o3)CCCC(C)(C)[C@@H]1CC2 1857576275 JEUGHLRRSHSQJG-LGNVEDGCSA-N 499.652 6.249 10 1 JKCF Cc1ccccc1COc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1 13782248 UVEDSGIRBNWXOO-NDEPHWFRSA-N 465.549 5.913 10 1 JKCF Cc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)n1-c1ccc(C(=O)O)cc1 587579329 UQAUSSDOTHWCNQ-JYFHCDHNSA-N 455.466 5.201 10 1 JKCF Cc1ccc(COc2ccc(Br)cc2-c2ccc(C)n2-c2cccc(C(=O)O)c2)cc1 40565886 WJACSLBGEGHLDU-UHFFFAOYSA-N 476.370 6.801 10 1 JKCF C[C@@]1(c2ccc(O)c(CN3CCCCCC3)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587346087 RIMBNKHIFMGWBH-PXJZQJOASA-N 475.560 5.887 10 1 JKCF COc1ccc(CN2CCOc3c(O)cc(-c4cc(C)c5ccc(F)cc5n4)cc3C2)c(O)c1 12027397 SYVMNYGNXBFBKW-UHFFFAOYSA-N 460.505 5.164 10 1 JKCF CC(C)=CCC/C(C)=C\C[C@]1(O)C(=O)c2cc(O)c(C)c(O)c2C(=O)[C@]1(Cl)CC=C(C)C 83924512 VGHMRYUOZDKQTD-SJJGMTDFSA-N 460.998 5.933 10 1 JKCF in-vitro COc1cc(-c2[o+]c3cc(O)cc4oc(-c5ccc(O)c(O)c5)cc(c2O)c43)cc(OC)c1O 95617883 WFTCHKAQOPLTQR-UHFFFAOYSA-O 463.418 5.339 10 1 JKCF in-man Cc1cc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1ccc(C(=O)O)cc1 587750912 KLVQKKXGISRCGB-OZAJXLCCSA-N 471.370 5.492 10 1 JKCF CCN(CC)CCCOc1ccc(N2C(=O)/C(=C/c3ccc(Cl)c(Cl)c3)SC2=S)cc1 84705150 FFLWZFZHHZYPAJ-QNGOZBTKSA-N 495.497 6.510 10 1 JKCF CCOC(=O)Cn1c(C)c([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587758822 YIXVVCXKJBBFJV-ZLOXQWCVSA-N 459.359 5.038 10 1 JKCF CC(C)=CCCC(C)=CCC(C[C@@]1(O)C(=O)c2cc(O)cc(O)c2C(=O)[C@]1(C)Cl)=C(C)C 2356716684 UUMRLFAHEFYGJM-IZZNHLLZSA-N 460.998 6.015 10 1 JKCF COc1ccc(Nc2c(-c3ccc(OC)c(OC)c3)c(C)nn2-c2ccccc2C)c(C(=O)O)c1 64539231 SAFZBIISIBSLCU-UHFFFAOYSA-N 473.529 5.624 10 1 JKCF CCN(CC)c1ccc([C@H]2C3=C(O)C[C@H](c4ccco4)CC3=Nc3ccccc3N2C(C)=O)cc1 103902981 VVXBGUPGHZXNLK-PBBNMVCDSA-N 469.585 6.696 10 1 JKCF CC(C)(c1ncco1)c1ccccc1S(=O)(=O)Nc1ccc(Cl)cc1C(=O)c1ccncc1 166302198 UCBXFAUMQIPDIR-UHFFFAOYSA-N 481.961 5.081 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc(-c4ccc(Br)cc4C)n3)c2C)c1 587924456 ZFJPSSZSACJDNW-UHFFFAOYSA-N 469.473 7.677 10 1 JKCF O=C1NCc2c(-c3ccccc3Cl)cc(N3CCNCC3)cc2N1c1c(Cl)cccc1Cl 13487118 CKLVALHGAAVVOI-UHFFFAOYSA-N 487.818 6.085 10 1 JKCF CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccnc(Cl)c2)cc1 36412652 HHIFURJBSOMROQ-UHFFFAOYSA-N 463.386 5.718 10 1 JKCF O=C(CSc1nnc(SCc2cccc3ccccc23)s1)/N=N/c1c(O)[nH]c2ccccc12 101765396 JDDZIERIQPOAOO-OCEACIFDSA-N 491.623 6.573 10 1 JKCF CC1=NN(C(=O)CSc2ccccc2)[C@@H](c2cc(Br)cc(Br)c2O)C1 103267769 AUBZOHFKHXWKIF-MRXNPFEDSA-N 484.213 5.359 10 1 JKCF CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)/C=C/[C@@]12O[C@@]1(C)C(=O)c1ccccc1C2=O 169311086 WKVUPNLGKXBMIS-MNHSAGANSA-N 466.706 8.225 10 1 JKCF Cc1ccc(-n2cnnc2SCc2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)cc1Cl 586967561 AXZKGTFTOLFUSG-UHFFFAOYSA-N 485.956 5.173 10 1 JKCF COc1cc([C@@H]2CC(=O)c3c(cc(O)c(C/C=C(\C)CCC=C(C)C)c3O)O2)cc(O)c1O 40872708 UKCODVXNYJFPIN-OMKLEDIQSA-N 454.519 5.459 10 1 JKCF O=C1c2ccccc2C(=O)C1CNCCCCCCNc1c2c(nc3ccccc13)CCCC2 100378060 GWPUVGPUFGNKQZ-UHFFFAOYSA-N 455.602 5.371 10 1 JKCF COc1cc(O)c(O)cc1-c1oc2cc(O)c(CC=C(C)C)c(O)c2c(=O)c1CC=C(C)C 238775451 SAYLVVWOWASTOM-UHFFFAOYSA-N 452.503 5.308 10 1 JKCF Nc1ccc(Oc2ccc3nc(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)[nH]c3c2)cc1 587110496 ZPQCQOZEUCTNJF-UHFFFAOYSA-N 451.370 6.566 10 1 JKCF CC(=O)c1ccc(-c2cc(-c3nc4ccc5c(c4[nH]3)C(=O)c3ccccc3C5=O)ccc2F)cc1 587139476 KWQAYYAWKLBQHA-UHFFFAOYSA-N 460.464 6.014 10 1 JKCF COc1cc(N)c(-c2nc(-c3cc(C)n(-c4cccc(SC)c4)c3C)cs2)cc1OC 587924084 CXZXKZBQDYMNTJ-UHFFFAOYSA-N 451.617 6.206 10 1 JKCF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@@]1(C)C(C)(C)N=[N+]=[N-] 962999248 UNDFFHWRBFVKHI-DEOSSOPVSA-N 470.957 5.319 10 1 JKCF COc1cccc(NC(=S)N2N=C(c3ccc4ccccc4c3O)C[C@@H]2c2cccc(OC)c2)c1 1857575962 KUPYEXLPZNOPGJ-AREMUKBSSA-N 483.593 6.111 10 1 JKCF CC(C)=CCCC(C)=CCCC(C)=CCOc1c(O)cc2c(c1O)CN(CCCC(=O)O)C2=O 2356347006 HZSJRESYAUBLKV-UHFFFAOYSA-N 471.594 5.716 10 1 JKCF CCN1/C(=C/C=C\C2=[N+](CC)c3ccc(Cl)cc3C2(C)C)C(C)(C)c2cc(Cl)ccc21 68572137 OSLBORHAVJNYKC-UHFFFAOYSA-N 454.465 7.647 10 1 JKCF O=C1c2ccccc2C(=O)c2c1ccc1nc(/C=C\c3ccc(OCc4cccc(Cl)c4)cc3)[nH]c21 587071469 NKPKSTVIVBCQQX-GDNBJRDFSA-N 490.946 6.741 10 1 JKCF O=C1c2ccc(O)cc2O[C@]2(c3ccccc3CSc3ccccc32)[C@H]1c1ccc(F)cc1 587371385 DFHPROXLNAHJJH-XCZPVHLTSA-N 454.522 6.440 10 1 JKCF COc1ccc([N+](=O)[O-])cc1-n1c(C)cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C 587745255 HCYSAGPIDFZSNR-DAOPMYJZSA-N 488.357 5.536 10 1 JKCF Cc1cccc2c1Oc1cc(O)cc(O)c1[C@@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 587842540 QBNDMOJMPJXWDS-DAOPMYJZSA-N 456.311 5.240 10 1 JKCF Oc1ccc(CNC2(c3ccccc3F)CCCC2)cc1CN1CCN(Cc2ccccc2)CC1 473108499 MJTQBCVWRABRBI-UHFFFAOYSA-N 473.636 5.408 10 1 JKCF CCC(CC)c1ccc(S(=O)(=O)Nc2cc(Sc3nc[nH]n3)c(O)c3ccccc23)cc1 473136421 RESHWOHWIUMLEW-UHFFFAOYSA-N 468.604 5.519 10 1 JKCF CCCCOc1cc2nc([C@@H]3Nc4c(C)cc([N+](=O)[O-])cc4[C@@H]4C=CC[C@H]43)[nH]c2cc1Br 587272009 NCRFLIKXUMXEEM-CKNGIIGNSA-N 497.393 6.547 10 1 JKCF COc1cc(O)c([C@]2(/C=C\c3ccccc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(O)c1 587806257 HDDACDNXRXSLLU-XPLNYDMMSA-N 484.365 5.499 10 1 JKCF COc1ccc(-c2ccc(CCC(=O)O)n2CCOc2cc(C)c(Cl)cc2C(C)C)cc1 587942978 FWSCSWJJJSHPHE-UHFFFAOYSA-N 455.982 6.345 10 1 JKCF CCCCO[C@@H]1C[C@H](C(=O)NCc2ccc(N)cc2)N(C(=O)c2ccc(C3CCCCC3)cc2)C1 4229534 JURXIPBHQGNWKW-KAYWLYCHSA-N 477.649 5.033 10 1 JKCF O=C1N=C(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2O)S/C1=C\c1ccccc1Cl 40404695 MVUMOMBFMYUQBG-VLDJDNEVSA-N 459.958 5.867 10 1 JKCF CN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2CCCC(c2ccccc2)c2ccccc2)cc1 73197100 YGOFUOGIIMAONQ-UHFFFAOYSA-N 489.708 8.038 10 1 JKCF O=C1/C(=C/c2ccc(F)cc2)SC(=S)N1CCCNc1ccnc2cc(Cl)ccc12 95592260 AYZUZISFRQPAGP-NDENLUEZSA-N 457.983 5.731 10 1 JKCF COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)[C@H]4CCc5c(cc(O)c(O)c5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1 136245133 VOWBCNOBBQMANK-QLPSKQPPSA-N 468.678 6.812 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3ccc(I)cc3[nH]1)[C@@H]1CC=C[C@H]21 587275864 HDKGQKRIXHIMTC-KSMMKXTCSA-N 472.286 5.211 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cc(Br)cc(Cl)c2O)N1 587677206 HJBUYIQUVRRVBZ-RBHXEPJQSA-N 463.572 5.507 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(Cl)cc2)(c2ccc(O)c(O)c2)N1 587702970 PZJQTDKXKMUWKE-IPQOISQHSA-N 462.746 5.479 10 1 JKCF COc1ccc2c(c1OC)[C@](c1ccc(Cl)cc1)(c1cc(Cl)ccc1O)N(C)[C@@H](C)C2 962636205 YOEFLSDMIWPTAC-MQNRADLISA-N 458.385 5.885 10 1 JKCF COc1ccc(-n2c(-c3ccccc3)cc3c2CCC[C@@]32N[C@H](C)Cc3c(OC)ccc(OC)c32)cc1 963641862 XWXJNLLEHCVDCB-XFSFLGPDSA-N 494.635 6.284 10 1 JKCF Cc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)n1-c1cccc(C(F)(F)F)c1 587546261 IZHGSWIWUGTAEW-JYFHCDHNSA-N 479.454 6.521 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(Cl)cc(I)c2O)N1 587737970 ITSGEMSVIUDBGA-KWKYVRJSSA-N 496.545 5.175 10 1 JKCF Cc1[nH]c(N=Nc2cccc(C(=O)O)c2)c(C)c1[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587794440 VADWJQQQNOTXMR-YYUOZPCZSA-N 499.384 6.444 10 1 JKCF Cc1cc2c(cc1F)[C@@]1(CCCc3c1cc(-c1ccc(Cl)cc1)n3-c1ccccc1)NCC2 962143822 JITUNUHQFUAUOR-GDLZYMKVSA-N 456.992 6.971 10 1 JKCF CCCN1[C@@H](C)Cc2ccccc2[C@]1(c1cnn(-c2ccc(C(=O)O)cc2)c1)c1ccccc1O 963243981 VCLMFHINVYAQFI-AFJIDDCJSA-N 467.569 5.225 10 1 JKCF c1cc(N2CCCC2)ccc1CNC[C@H]1CCC[C@H](CNCc2ccc(N3CCCC3)cc2)C1 95592176 QZVYLAXEAXNSED-NSOVKSMOSA-N 460.710 5.573 10 1 JKCF Cc1ccc(O)c([C@]2(CC(=O)c3ccco3)N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587828163 MPLQNXWNBANHPE-FATZIPQQSA-N 458.327 5.246 10 1 JKCF CCCc1ccc(-n2c(C)cc([C@@H]3N[C@@H](C(=O)O)Cc4cccc(OC(F)(F)F)c43)c2C)cc1 962646750 XFBMXNYXXWNABP-QPPBQGQZSA-N 472.507 5.634 10 1 JKCF COc1ccc(C2=COc3cc(OC)cc(O)c3[C@]23c2c(F)cccc2C[C@H]2CCCN23)cc1 963093390 BMZXEODSWRXWEG-WHLCRQNOSA-N 459.517 5.246 10 1 JKCF COc1ccc2c(c1OC)[C@](C)(c1ccc(N3CCCCCC3)cc1)N(C(=O)c1ccccc1N)CC2 963147454 YCIQIXADJWZJGI-HKBQPEDESA-N 499.655 5.628 10 1 JKCF CCCN1[C@H](C)Cc2ccccc2[C@]1(Cc1ccccc1Cl)c1c(O)cc(OC)cc1OC 963238945 IDTHOFKOXYZXLM-WHLCRQNOSA-N 466.021 6.206 10 1 JKCF O=C1OC(c2ccc(/N=N/c3ccc(N4CCOCC4)cc3)cc2)=N/C1=C/c1ccc(F)cc1 473154497 IBSKYITUUHSUIQ-PDAFPCLMSA-N 456.477 5.422 10 1 JKCF CCOc1ccc([C@]2(c3ccccc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(O)c1 587800352 FZRBMYPCUBHEJO-OWJWWREXSA-N 456.355 5.519 10 1 JKCF COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)c4nc[nH]c4n3)CC2(C)C)cc1 53239477 PPQXTGDQNFFVMX-UHFFFAOYSA-N 499.663 5.816 10 1 JKCF CCOc1cc(/C=C/c2nc3ccc(Oc4ccc(N)cc4)cc3[nH]2)cc(Br)c1OC 586978630 ZJUHTVHVZZIRCI-NYYWCZLTSA-N 480.362 6.278 10 1 JKCF O=C1c2ccc(O)cc2O[C@]2(C=C(c3cc(O)c(O)c(O)c3)Oc3ccccc32)[C@H]1c1ccc(F)cc1 587356658 KWOBTTCFVUPFPU-WNJJXGMVSA-N 498.462 5.336 10 1 JKCF Cc1cnc(SC[C@]2(c3ccc(Cl)cc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)s1 587610885 HLALYRQDXIURKH-SQJMNOBHSA-N 496.009 6.460 10 1 JKCF FCCOc1ccc(N2CCN(CCCCc3cn(-c4ccc(F)cc4)c4ccccc34)CC2)cc1 653779591 CUGBMWUBDOWSGC-UHFFFAOYSA-N 489.610 6.263 10 1 JKCF COc1cccc(C2=C[C@@]3(c4cccc(F)c4CCN3[C@@H]3CCSC3)c3c(O)cccc3O2)c1 962703646 NMYUZJGPLZPUTE-WHLCRQNOSA-N 475.585 5.581 10 1 JKCF COc1cc2c(cc1OC)[C@@H](c1cc(C)n(-c3ccccc3)c1C)N(C(=O)c1ccccc1N)CC2 963152325 ZTDMQDXZFDKEHS-GDLZYMKVSA-N 481.596 5.481 10 1 JKCF CCCN1CCCc2cc([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C(=O)O)N3C(=O)c3ccccc3)ccc21 963418259 RZJIVJWEPHUDGB-LMSSTIIKSA-N 493.607 5.572 10 1 JKCF CCCC(=O)N(c1ccc(Nc2c3ccc([N+](=O)[O-])cc3nc3c(C)cccc23)cc1)S(C)(=O)=O 26846648 SREMFCWJAVGVOI-UHFFFAOYSA-N 492.557 5.441 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(-c3ccc(C(F)(F)F)cc3)c2O)N1 587713926 OMUYQYMHKUIVCP-QKVFXAPYSA-N 480.299 6.603 10 1 JKCF CC(=O)O[C@@H]1C[C@@H]2C[C@@H](N=[N+]=[N-])CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]3[C@H](C)CCC(=O)NC3CC3)[C@@H]21 118921343 KWDWNPQACNDWMR-GPXKUBMUSA-N 498.712 6.561 10 1 JKCF Cc1ccc(Nc2nc(/N=N\Cc3ccc(Cl)c(Cl)c3)nc(N3CCOCC3)n2)c(Cl)c1 169723737 JUZHOBYFFYACQU-JVCXMKTPSA-N 492.798 6.004 10 1 JKCF CC(C)(Oc1ccc(Br)cc1)c1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O 586994829 AJCWYCGWTCIMSW-UHFFFAOYSA-N 461.315 5.415 10 1 JKCF COc1cccc(-c2cc(-c3ccc(O)c(CN4CCCCCC4)c3)nc3c2oc2ccccc23)c1 587364563 WUBLGWHFYBZKRU-UHFFFAOYSA-N 478.592 7.405 10 1 JKCF Cc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1ccc(OCC(=O)O)cc1 587748645 AUNPVEFTTDWUPJ-YEBMWUKDSA-N 487.369 5.083 10 1 JKCF COc1ccc(C2=COc3cc(OC)cc(O)c3[C@@]23c2c(F)cccc2C[C@H]2CCCN23)cc1 963093375 BMZXEODSWRXWEG-GDJIYFAZSA-N 459.517 5.246 10 1 JKCF Cc1cc(O)cc2c1C[C@@H]1CC(C)(C)C=CC[C@]3(C)Oc4c(O)c(O)cc(C)c4C[C@H]3CC[C@]1(C)O2 2356873037 YENSTAHHYOVSMR-VJWQHVNVSA-N 492.656 6.896 10 1 JKCF Cc1nc(-c2ccc(-c3cc(C(=O)Nc4cccc(N5CCOCC5)c4)ccc3C)cc2)no1 40976116 MVATUTOLBFLJQU-UHFFFAOYSA-N 454.530 5.109 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3ccc(Br)c(C(F)(F)F)c3[nH]1)[C@H]1CC=C[C@@H]21 587271537 FCVOZPCNDIEONZ-SOZUMNATSA-N 493.283 6.387 10 1 JKCF Cc1ccc([C@]2(CC(=O)c3cccc(F)c3)N[C@H](C)Cc3cc(Br)c(F)cc32)c(O)c1 587730177 IYAHRZWEDBGIER-BZQUYTCOSA-N 486.356 5.792 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](/C=C/c2ccc(N(C)C)cc2)(c2ccccc2O)N1 587756551 RDSOTYZEFKMAAA-XRFUIFJFSA-N 481.409 5.851 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1cc3ccccc3cc1Oc1cc(O)cc(O)c12 587838161 AWPYACMJLLCZPO-NRRJATNASA-N 492.344 6.084 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@@H](c3ccc(O)cc3)Oc3cc(O)cc(O)c32)N1 587850877 TXYMMWOGWSARSK-WACRDIBOSA-N 486.337 5.007 10 1 JKCF COc1ccc([C@H]2CC(c3ccc4ccccc4c3O)=NN2C(=S)Nc2cccc(OC)c2)cc1 1857576035 NGAGJZYKTLEWKK-AREMUKBSSA-N 483.593 6.111 10 1 JKCF COc1cc(CCc2cccc(Oc3c(O)cccc3CCc3ccc(O)cc3)c2)cc(O)c1O 14636014 UPLFZIGBQDCELE-UHFFFAOYSA-N 472.537 5.880 10 1 JKCF biogenic Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3cc(Cl)c(Cl)cc3Cl)cc2)cc1 66101224 IQOWCRXRIDZNJV-UHFFFAOYSA-N 482.720 7.768 10 1 JKCF COc1cccc(CNCCCNc2ccnc3cc(Oc4cccc(N(C)C)c4)ccc23)c1O 72126238 RDAPASJUMUKOPM-UHFFFAOYSA-N 472.589 5.399 10 1 JKCF O=C(O)c1cc(/N=N\c2ccc(-c3ccc(/N=N/c4ccc(O)c(C(=O)O)c4)cc3)cc2)ccc1O 100024610 XFFSCOOTVXBLCK-JOKXDOCYSA-N 482.452 6.992 10 1 JKCF Cc1cc(S[C@H]2C(=O)C[C@@](CCc3ccc(N)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1N 169716006 NHGMSICQTDSAPT-IGKIAQTJSA-N 468.663 5.461 10 1 JKCF Cc1[nH]c(N=Nc2cccc(C(=O)O)c2)c(C)c1[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587590491 SKWWFRWFMSQINB-LXFBAYGMSA-N 497.507 6.328 10 1 JKCF Cc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1cc(Cl)ccc1Cl 587698057 YCZZULVPKOVFNT-KPWVOAKYSA-N 482.224 6.926 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]1)[C@H]1CC=C[C@H]21 587272667 XOBCMKJFECNFDO-LXIYXOSZSA-N 482.384 6.644 10 1 JKCF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccccc2C(=O)c2c(NCC)ccc(NCC)c21 587469587 JHNLEFXNFSXCMM-GDLZYMKVSA-N 470.569 5.662 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(-c3cc(Cl)cc(Cl)c3)cc2O)N1 587704761 VCUCVMUPGBQBSD-KPWVOAKYSA-N 481.192 6.891 10 1 JKCF COc1cccc(C2=C[C@]3(c4cccc(F)c4CCN3[C@H]3CCSC3)c3c(O)cccc3O2)c1 962703643 NMYUZJGPLZPUTE-VKGTZQKMSA-N 475.585 5.581 10 1 JKCF C[C@@]1(c2c(O)cc(OCc3ccccc3)cc2OCc2ccccc2)NCCc2nc3ccccn3c21 962981239 FOTNNRJSMFLRJS-HKBQPEDESA-N 491.591 5.607 10 1 JKCF COc1ccc(N2CCN(Cn3nc([C@@H](C)c4ccc(CC(C)C)cc4)oc3=S)CC2)cc1 64436886 BYHWFJFBWAKKBJ-FQEVSTJZSA-N 466.651 5.344 10 1 JKCF Cc1onc(-c2nc3c4c(ccc3[nH]2)C(=O)c2ccccc2C4=O)c1COc1ccc(Cl)cc1 587076833 VWKWGHOUWYZBSP-UHFFFAOYSA-N 469.884 5.534 10 1 JKCF Cc1cc(-c2nc3cc(Oc4ccc(N)cc4)ccc3[nH]2)ccc1NS(=O)(=O)C(F)(F)F 587126327 XRJRCYNOWJUISK-UHFFFAOYSA-N 462.453 5.174 10 1 JKCF CCCCc1cc(=O)oc2c(C)c(O)c([C@]3(C)N[C@H](C)Cc4cc(Br)c(F)cc43)cc12 587837293 FMRJGQIKNKQQKR-YMXBGEKHSA-N 488.397 5.849 10 1 JKCF Cc1cc(C)c(O)c([C@]2(CCC(=O)O)NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)c1 963832747 RUSNBAPWCLGBLZ-LJAQVGFWSA-N 470.569 5.323 10 1 JKCF COc1ccc(-c2cn(Cc3ccc(O)c(O)c3)cc2-c2ccc(OC)c(OC)c2)cc1OC 1772610523 LRMUAELVRDLCBF-UHFFFAOYSA-N 461.514 5.316 10 1 JKCF CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(I)ccc23)cc1 26658966 CZPVHNQIEXTQTA-UHFFFAOYSA-N 489.338 5.108 10 1 JKCF CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)cc(-c2cccc(F)c2F)c1O 28011751 JBHRFTJCDRKALI-UHFFFAOYSA-N 467.947 7.124 10 1 JKCF COc1cc([C@H](Nc2nc3ccccc3s2)c2c(O)ccc3ccccc23)cc(OC)c1OC 169351638 RQMJVVFNTKKSEM-VWLOTQADSA-N 472.566 6.382 10 1 JKCF COc1ccc([C@H]2CC(c3ccccc3)=NN2/C=C2\SC(=S)N(c3ccc(C)cc3)C2=O)cc1 299831194 NSGLDRXTVIVWAD-KRFWEUHSSA-N 485.634 6.061 10 1 JKCF CN(C)c1ccc(N=Nc2ccc(-c3nc4ccc(S(=O)(=O)C(F)(F)F)cc4[nH]3)cc2)cc1 587196011 OMPQSUMZUGJOGW-UHFFFAOYSA-N 473.480 6.005 10 1 JKCF C[C@]1(c2ccc3c(c2)[C@@H]2C=CC[C@@H]2[C@H](C(=O)O)N3)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587347874 QLDYFEKTOPNLND-RAJQTQIWSA-N 485.511 5.344 10 1 JKCF Cc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1cc(Cl)cc(Cl)c1 587701593 NZQCLMMVBVHJHJ-RKFFSXRUSA-N 482.224 6.926 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)([C@H](O)c2ccc(N(C)C)cc2)N1 587754520 KERNPVRYGLJVQF-YBEMNCNDSA-N 469.398 5.166 10 1 JKCF COc1cc(/C=C/c2nc3cc(OCc4ccccc4)c(Br)cc3[nH]2)cc(O)c1O 587784691 CFWQUQNMDGBSBH-BQYQJAHWSA-N 467.319 5.495 10 1 JKCF O=C([C@H]1Cc2ccccc2[C@](COc2ccc3ccccc3c2)(c2ccc(O)cc2O)N1)C(F)(F)F 962767536 PKDQBNUCVFESHB-SHQCIBLASA-N 493.481 5.219 10 1 JKCF CC[C@@H](C)N(C)CC[C@]1(c2ccc(F)cc2)C(=O)c2cc(OC)c(Cl)c(Cl)c2C1=O 28570288 XNDSHIYZGZDYEB-ZLOXQWCVSA-N 452.353 5.579 10 1 JKCF Cc1c([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccc2n1Cc1ccccc1Cl 587691882 ADLVTRCDLOUROG-QWXGXRTQSA-N 497.839 7.177 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CSC2CCCCC2)(c2ccc(O)cc2O)N1 587842427 DUISKNSBJVZGTI-LFVRLGFBSA-N 480.443 5.843 10 1 JKCF Cc1cc2c(cc1F)[C@]1(CCCc3c1cc(-c1ccc(Cl)cc1)n3-c1ccccc1)NCC2 962143825 JITUNUHQFUAUOR-LJAQVGFWSA-N 456.992 6.971 10 1 JKCF Cn1c(O)c(/N=N/C(=O)CCCCC(=O)/N=N/c2c(O)n(C)c3ccccc23)c2ccccc21 101038305 VBGBOWNXAJAQEC-NBHCHVEOSA-N 460.494 5.562 10 1 JKCF Nc1ccc(Oc2ccc3nc(/C=C\c4ccc(-c5ccc(Br)cc5)o4)[nH]c3c2)cc1 586997122 BPOKFHFGUJZCLP-KAMYIIQDSA-N 472.342 7.130 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1cc(Cl)ccc1Oc1cc(O)cc(O)c12 587697645 MGBSGPVCVIIJQK-MGUXCZDKSA-N 476.729 5.585 10 1 JKCF COc1ccccc1C[C@]1(c2ccc(O)cc2O)N[C@@H](C)Cc2cc(Br)c(F)cc21 587808999 PHWZCOGKKMZSKO-LFPIHBKWSA-N 472.354 5.029 10 1 JKCF CSc1ccc(-c2ccc(C)n2-c2ccc(Br)cc2OCc2ccccc2)cc1 587941180 QGVOVYUOZIADCO-UHFFFAOYSA-N 464.428 7.516 10 1 JKCF COc1cc(C=Cc2ccccc2)c2c(c1)O[C@H](c1cc(O)c(O)c(OC)c1)[C@H]2c1ccccc1O 2356725895 BSHPAMABILZPEW-MFMCTBQISA-N 482.532 6.257 10 1 JKCF CN(C)c1ccc(/C=C/c2sc3c(Cc4ccccc4)c(Cc4ccccc4)ccc3[n+]2C)cc1 82157196 RQNJBCVNXANMJX-UHFFFAOYSA-N 475.681 7.144 10 1 JKCF O=S(=O)(Nc1cccc2cccnc12)c1ccc(NCc2ccc(Br)cc2O)cc1 103268225 WAKPIAPBLDELKX-UHFFFAOYSA-N 484.375 5.116 10 1 JKCF CC[C@](C)(OCc1ccccc1)c1cc2c(C)cc3c(c2oc1=O)C(=O)c1c(O)cccc1C3=O 473084030 PZAYMJOCUUADIB-LJAQVGFWSA-N 468.505 5.424 10 1 JKCF Cc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1ccc2ccccc2c1 587750370 HXGAQJJBICQCFU-QWXGXRTQSA-N 463.394 6.773 10 1 JKCF Oc1ccccc1[C@@H]1CC(c2ccccc2)=NN1c1nc(-c2ccc(C(F)(F)F)cc2)cs1 1857585899 UYTDOFZJGUDJGF-QFIPXVFZSA-N 465.500 6.890 10 1 JKCF COc1ccc(C=C2N=C(c3ccc(Cl)cc3)N(c3cc(Cl)ccc3C)C2=O)cc1OC 1857619135 GXVHTPFUJRYWHU-UHFFFAOYSA-N 467.352 6.154 10 1 JKCF CC(C)=CCC/C(C)=C/C[C@]1(O)C(=O)c2cc(O)c(C)c(O)c2C(=O)[C@@]1(Cl)CC=C(C)C 13369365 VGHMRYUOZDKQTD-MQJFUQSSSA-N 460.998 5.933 10 1 JKCF in-vitro Cc1c(-c2cc([C@]3(C)CCCC3(C)C)c(O)c(O)c2C)cc([C@]2(C)CCCC2(C)C)c(O)c1O 13371420 KHYHKJPPYXJDBQ-KYJUHHDHSA-N 466.662 7.728 10 1 JKCF biogenic Cc1cc(-c2ccnn2C)c2cccc(OCc3c(Cl)cncc3Sc3nccs3)c2n1 43123143 TUCLMUPXHWRYJT-UHFFFAOYSA-N 480.018 6.179 10 1 JKCF O=C1N=C(N2N=C(c3ccccc3)C[C@@H]2c2ccc(Cl)cc2)S/C1=C1/C(=O)Nc2ccccc21 95556611 QBNVLRMHGHZZGG-FBNDGMMSSA-N 484.968 5.484 10 1 JKCF C[C@H](CCC(=O)NC1CC1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](N=[N+]=[N-])CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C 118921346 UIDGVCLZAZGDDY-JJRSNTRBSA-N 456.675 5.990 10 1 JKCF Cc1ccc(C(C)(C)C)c(S[C@H]2C(=O)C[C@@](CCc3ccc(N)cc3)(c3ccccc3)OC2=O)c1 169684879 KNBFHZSPLKBZSN-FIBWVYCGSA-N 487.665 6.380 10 1 JKCF Nc1nc(Cl)c(/N=N/c2ccc(Cl)cc2)c(NC[C@]2(CO)CC[C@H](CCc3ccccc3)C2)n1 6018560 FGBCMWFHUAMCNL-DZDUMCBXSA-N 499.446 6.605 10 1 JKCF CN(C)c1ccc(N=Nc2ccc(-c3nc4cnc(C(F)(F)C(F)(F)F)cc4[nH]3)cc2)cc1 587196547 VHDBUEKGBSYXOA-UHFFFAOYSA-N 460.410 6.760 10 1 JKCF Cc1ccc([C@@]2(c3ccccc3Cl)N[C@H](C)Cc3ccc(F)c(Br)c32)c(O)c1 587695531 KEAYKEQNLAUPJQ-QKFKETGDSA-N 460.774 6.082 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1cc(Cl)ccc1Oc1cc(O)cc(O)c12 587697646 MGBSGPVCVIIJQK-MLMJSJRWSA-N 476.729 5.585 10 1 JKCF Cc1cccc(C(=O)C[C@]2(c3ccc(C)cc3O)N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587822185 LQUVAKOMNJLKJR-WGDIFIGCSA-N 482.393 5.961 10 1 JKCF Cc1ccc(-c2ccc(CCC(=O)O)n2Cc2nc3ccccc3n2Cc2cccc(F)c2)s1 587945463 LZIGYDJAMNJNJR-UHFFFAOYSA-N 473.573 6.128 10 1 JKCF O[C@@H](CSc1nnc(-c2ccco2)c(-c2ccco2)n1)Cn1c2ccccc2c2ccccc21 653843476 DOGLAHBMKAGJBY-QGZVFWFLSA-N 468.538 5.653 10 1 JKCF COc1cc(Br)cc(CNc2ccc3oc(Cc4ccc(Cl)cc4)nc3c2)c1O 3013785 CYDPHNSCHZYZIX-UHFFFAOYSA-N 473.754 6.161 10 1 JKCF Cn1ncc2c(NC(=O)NCc3ccc(N4[C@H]5CCC[C@@H]4CC5)cc3Cc3ccccc3)cccc21 14973598 XUNMUXMUMCRUEK-PLQXJYEYSA-N 479.628 6.007 10 1 JKCF O=C(O)Cc1ccc(-c2ccccc2NC(=O)Cc2cccc(-c3ccc(O)c(O)c3O)c2)s1 36242761 DHNMCYGWIHVBMU-UHFFFAOYSA-N 475.522 5.007 10 1 JKCF O=C(c1ccc(-c2ccc3c(c2)CCNC3)s1)N1N=C(c2cccnc2)C[C@H]1c1ccccc1O 71340323 VDCDDVXDIDNVQS-DEOSSOPVSA-N 480.593 5.153 10 1 JKCF COc1cccc(CNCCCNc2ccnc3cc(Oc4ccc(C(C)(C)C)cc4)ccc23)c1O 72126070 BXYAHDTWWYCEEF-UHFFFAOYSA-N 485.628 6.631 10 1 JKCF CC(C)=CCC[C@@]1(C)C=Cc2c(c(CC=C(C)C)c(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc23)O1 2356486260 LJNZTFKWWDQQRK-PMERELPUSA-N 488.580 6.996 10 1 JKCF Cc1ccc(COc2ccc([C@]3(C)N[C@@H](C)Cc4cc(Br)c(F)cc43)c(O)c2)cc1 587800020 DPJJMOMQZREYLR-LMKMVOKYSA-N 470.382 5.979 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@@H](c3ccccc3)Oc3cc(O)cc(O)c32)N1 587852302 ZTMNAVZMVJYHRN-AZOXFKBISA-N 470.338 5.301 10 1 JKCF COc1cc(O)c2c(c1)O[C@H](c1ccccc1)C[C@]21NC2(CC2)Cc2ccc(Br)cc21 961321693 KJLKYKFQPRCRQD-JYFHCDHNSA-N 478.386 5.609 10 1 JKCF Cc1cc(O)cc2c1C[C@@H]1CC(C)(C)C=CC[C@]3(C)Oc4c(O)c(O)cc(C)c4C[C@H]3CC[C@@]1(C)O2 2356873035 YENSTAHHYOVSMR-OYFHWARDSA-N 492.656 6.896 10 1 JKCF CC[n+]1c(/C=C/C=C2/N(C)c3ccccc3C2(C)C)n(-c2ccccc2)c2ccc(Cl)cc21 1920767 RXTJOCNYCYFDSQ-UHFFFAOYSA-N 455.025 6.916 10 1 JKCF CC(C)N1CCN(c2ccc(C3=C[C@]4(CCc5cc(O)ccc54)c4ccc(O)cc43)cc2)CC1 13587763 XBWMRXMRRVBWML-PMERELPUSA-N 452.598 5.306 10 1 JKCF O=C(CCC1C(=O)N(c2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C1=O)c1ccc(F)cc1 28521466 IGOGKYHBWQTHGX-UHFFFAOYSA-N 471.315 5.707 10 1 JKCF COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccc(Br)cc12 169339494 AWQFKDUFIJBPSD-UHFFFAOYSA-N 472.364 5.274 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C(c3ccccc3)Oc3cccc(O)c32)N1 587838569 OAJIQMVUGXIVOD-BSEYFRJRSA-N 452.323 5.505 10 1 JKCF CNc1cccc2c1C(=O)c1ccccc1[C@@]21NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962963613 YCPADDGUWRQABF-MHZLTWQESA-N 478.514 5.235 10 1 JKCF CCCN1[C@@H](C)Cc2ccccc2[C@]12CCc1cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc12 963259720 UBHWKMZYOWEHPW-CHJDUVSTSA-N 475.677 5.590 10 1 JKCF COc1ccc(NC(=S)N2N=C(c3ccc(OC)cc3O)C[C@@H]2c2cccc3ccccc23)cc1 1772642629 CQFZGGRZABZOHY-AREMUKBSSA-N 483.593 6.111 10 1 JKCF CCN1/C(=C/C(C)=C/c2sc3c4ccccc4ccc3[n+]2CC)Sc2c1ccc1ccccc21 40891950 PYJBVFZGXAUCRH-UHFFFAOYSA-N 479.694 8.392 10 1 JKCF CN(C)c1ccc(-c2nc3cc(NC(=O)c4ccc([123I])cc4)ccc3o2)cc1 101595767 OFIYMTYAPKCRIA-NSYCNWAXSA-N 479.311 5.418 10 1 JKCF CC(C)=CCc1c2c(c(O)c3c(=O)c4c(C/C=C(/C)CO)c(O)c(O)cc4oc13)C=CC(C)(C)O2 148113535 WFSOBGJMPBOKDO-CHHVJCJISA-N 478.541 5.237 10 1 JKCF Nc1ccc(Oc2ccc3nc(/C=C/c4cc(Br)c5c(c4)OCCO5)[nH]c3c2)cc1 587001584 NWNKIPPXUQXINU-UNXLUWIOSA-N 464.319 5.642 10 1 JKCF O=C1c2ccccc2C(=O)c2c1ccc1nc(CSCc3cccc(OC(F)(F)F)c3)[nH]c21 587123021 QHAZBAWNWFBEMM-UHFFFAOYSA-N 468.456 5.670 10 1 JKCF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@](c3cc(Cl)ccc3O)(c3ccccc3Cl)N12 962671094 RWOVNUHGJQSXBS-KAYWLYCHSA-N 493.390 5.638 10 1 JKCF Cc1cccc(C(=O)Oc2cccc3c2C(=O)c2cccc(OC(=O)c4cccc(C)c4)c2C3=O)c1 13558882 YELBRMUWGHTMAG-UHFFFAOYSA-N 476.484 5.517 10 1 JKCF COc1cccc(CN2CCC(CCO[C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c1O 45303050 ZWYITANMPONUQY-MUUNZHRXSA-N 466.021 6.463 10 1 JKCF FC(F)(F)Cn1cc([C@H](NC2CCN(c3ccc(OC(F)(F)F)cc3)CC2)c2cccnc2)cn1 72184920 LXMKTXOOARAURQ-OAQYLSRUSA-N 499.459 5.087 10 1 JKCF Cc1cccc2c(N=Nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[N+](=O)[O-])c(O)[nH]c12 253946992 CWZJULANKCPANY-UHFFFAOYSA-N 485.909 5.960 10 1 JKCF CCOc1ccc(-n2c(C)cc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2C)cc1 587576326 IXFOQVWYSYKLRJ-LSYYVWMOSA-N 455.510 5.901 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(Br)cc(Br)c2O)N1 587679546 QXAXZDHDFGSGSY-MLXNANBUSA-N 493.996 5.442 10 1 JKCF Cc1ccc([C@@]2(CC(=O)c3cccc(F)c3)N[C@H](C)Cc3cc(Br)c(F)cc32)c(O)c1 587730182 IYAHRZWEDBGIER-SGANQWHYSA-N 486.356 5.792 10 1 JKCF COc1ccccc1Oc1ccc(-c2nc(-c3cc(C)n(-c4cccc(SC)c4)c3C)cs2)cc1 587924032 AAMOIRBCMISLCH-UHFFFAOYSA-N 498.673 8.407 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc(CC(=O)Nc4ccc(C)cc4C)n3)c2C)c1 587924384 VVEGPJOUSCGUIY-UHFFFAOYSA-N 461.656 6.738 10 1 JKCF Cc1cc([C@H]2N[C@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)c(C)n1-c1cc(Cl)ccc1O 962707705 YBVPDPHHTCJHOT-GHTZIAJQSA-N 482.861 5.299 10 1 JKCF Oc1ccccc1[C@H]1CC(c2ccc(F)cc2)=NN1c1nc(-c2ccc(Br)cc2)cs1 1857580093 GMPDSDAAWQIFOH-JOCHJYFZSA-N 494.389 6.773 10 1 JKCF C[C@H]1CN(c2cccc(NS(=O)(=O)c3ccc(-c4ccc(Cl)s4)cc3)c2)C[C@@H](C)N1 34662461 SSIYYWZJHDIOEX-IYBDPMFKSA-N 462.040 5.056 10 1 JKCF COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)CN(Cc1ccccc1O)CC3 95560070 QOIDUOPHGLUDCR-UHFFFAOYSA-N 459.542 5.291 10 1 JKCF O=C(O)[C@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@@H](c2cc(-c3ccccc3)cc(Cl)c2O)N1 962699560 PKBVJYKEHHEFMG-UXHICEINSA-N 465.830 5.559 10 1 JKCF COc1ccc(NC(=S)N2N=C(c3ccc4ccccc4c3O)C[C@H]2c2ccc(OC)cc2)cc1 1857577546 CQEMZVFXNGIQOU-SANMLTNESA-N 483.593 6.111 10 1 JKCF Cc1cccc(CCCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)n1 13782262 TVAMZQXNBANJAA-LJAQVGFWSA-N 494.591 5.740 10 1 JKCF Cc1cc([C@]2(C)CCCC2(C)C)c(O)c(O)c1Cc1cc(O)c(O)c([C@@]2(C)CCCC2(C)C)c1 14587381 MCXRIDOZKCUBHM-XZWHSSHBSA-N 466.662 7.344 10 1 JKCF biogenic CCCCCn1c(-c2ccc(N3CCCC3)cc2)nc2c(NCc3cccc(Cl)c3)ncnc21 82181186 VXRMLHCLVVOEOL-UHFFFAOYSA-N 475.040 6.549 10 1 JKCF Nc1ccc(Oc2ccc3nc(-c4cccc(Nc5nc(-c6ccccn6)cs5)c4)[nH]c3c2)cc1 587021105 JRJLHOQALRXNML-UHFFFAOYSA-N 476.565 6.867 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(Cl)c(I)c2O)N1 587739708 VLZLRBSRSMEIKZ-ZIDLFYJRSA-N 496.545 5.175 10 1 JKCF Cc1cccc(C(=O)C[C@]2(c3ccccc3O)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587830146 BKCRFSFGOZPKQA-PUAOIOHZSA-N 468.366 5.653 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@@H](c3ccc(O)cc3)Oc3cc(O)cc(O)c32)N1 587845894 BYEATCKPMYIFNB-LCMKZWCPSA-N 486.337 5.007 10 1 JKCF Cc1cc2c(n1-c1ccc(Cl)c([N+](=O)[O-])c1)C[C@@H](C)C[C@]21NCCc2ccc(C(=O)N(C)C)cc21 962930517 LTIQICCVOXKSGB-CHAGWJKLSA-N 493.007 5.021 10 1 JKCF Cc1ccc(C(=O)Nc2cccc(N3CCOCC3)c2)cc1-c1ccc2c(C3CCNCC3)noc2c1 3938229 UVUGBBNUQBSROH-UHFFFAOYSA-N 496.611 5.359 10 1 JKCF in-vitro CCc1nc2c(C)cc(C)nc2n1Cc1ccc(N(CC(C)C)[C@H](C(=O)O)c2ccccc2)cc1 13732480 NTURMOAHSWNKGC-MHZLTWQESA-N 470.617 5.947 10 1 JKCF O=C1C(=Cc2c(Cl)cccc2Cl)C(=O)N(CCc2ccccc2)C(=O)N1CCc1ccccc1 71319182 MMKULEIKBDJIAT-UHFFFAOYSA-N 493.390 5.653 10 1 JKCF Nc1ccc(CCCCN2[C@H]3CC[C@H]2CC(OC(c2ccc(F)cc2)c2ccc(F)cc2)C3)cc1 100900598 SHGBXYCHZGQKIJ-NSOVKSMOSA-N 476.611 6.671 10 1 JKCF COc1ccc2c(c1)CC[C@H]1CN(CC[C@H]3CC[C@H](NC(=O)c4cccc5cccnc45)CC3)CCN21 254088662 PIHZDDZVIOMFHO-HRNNMHKYSA-N 498.671 5.059 10 1 JKCF Cc1cc(-c2csc(-c3ccc(NC(=O)c4cccs4)cc3)n2)c(C)n1-c1ccccc1F 587922145 KNLIWVRFSQNSTO-UHFFFAOYSA-N 473.598 7.338 10 1 JKCF Cc1cc(-c2csc(-c3ccc4[nH]c(-c5cccs5)nc4c3)n2)c(C)n1-c1ccccc1F 587922221 LMMZCFNPVVKSSD-UHFFFAOYSA-N 470.598 7.629 10 1 JKCF Oc1ccccc1[C@H]1CC(c2ccccc2)=NN1c1nc(-c2ccc(C(F)(F)F)cc2)cs1 1857585898 UYTDOFZJGUDJGF-JOCHJYFZSA-N 465.500 6.890 10 1 JKCF CC(=O)c1cccc(-n2c(C)cc([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c2C)c1 587753681 WIGDGJWSZVCUIU-RZFZLAGVSA-N 455.371 5.822 10 1 JKCF O=C1/C(=C/c2cccc([N+](=O)[O-])c2)N=C(c2ccccc2)N1c1nc2c(Cl)cc(Cl)cc2s1 6019461 YEGSJAYFWULONC-ZDLGFXPLSA-N 495.347 6.346 10 1 JKCF CC(C)CCNc1ccc(C(=O)c2ccccc2)c2c1OCC(c1ccccc1)(c1ccccc1)N2 27556118 RKDZJQOPUGBFBI-UHFFFAOYSA-N 476.620 7.124 10 1 JKCF CCN(CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(C2CCCCC2)c1O 28004725 DEYRSMHOIPBBAO-UHFFFAOYSA-N 454.014 6.465 10 1 JKCF CN(C)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2ccc(Cl)cc2)c1O 28006327 VBYSQILLJTVPFS-UHFFFAOYSA-N 454.357 5.958 10 1 JKCF O=C(O)CN(Cc1ccccc1)c1ccc(CN(Cc2ccc3c(c2)OCO3)c2ccc(F)cc2)cc1 103285769 JRGYLLZYZGDNGC-UHFFFAOYSA-N 498.554 5.852 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc([C@H]4CCCN(C(=O)OC(C)(C)C)C4)n3)c2C)c1 587924517 BDXOPOXHZNNAHH-IBGZPJMESA-N 483.703 7.054 10 1 JKCF CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(N2CCN(CC3CCCCC3)CC2)cc1 1857614565 KYWFGKPCBBBLSE-UHFFFAOYSA-N 494.083 5.182 10 1 JKCF COc1cccc(CN2CCC(CCO[C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c1O 45303049 ZWYITANMPONUQY-NDEPHWFRSA-N 466.021 6.463 10 1 JKCF CO[C@]12C(=O)c3ccccc3C(=O)[C@H]1C(C1CC1)=C2c1ccc(OC(=O)OC(C)(C)C)c2ncccc12 103151839 ZKPBUOVJUDCXOO-HLADLETHSA-N 497.547 5.807 10 1 JKCF Cc1ccc(C)c(Cn2c(C)c([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c3ccccc32)c1 587758467 XRGJNJSPSSNYNT-JMQGSBJISA-N 491.448 7.140 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc([C@H](C)CNC(=O)c4ccccc4)n3)c2C)c1 587924251 OKNVAIHYFTTZSJ-QGZVFWFLSA-N 461.656 6.473 10 1 JKCF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@H]2c1cccc(Oc2ccc(N)cc2)c1 963842481 XJQYFZVOGOKYFT-AMGIVPHBSA-N 488.584 6.095 10 1 JKCF Oc1ccc(Cl)cc1C1=NN(C(=S)Nc2ccccc2)[C@@H](c2ccc(N3CCOCC3)cc2)C1 49089780 FZVRDRCUSFQMCN-XMMPIXPASA-N 493.032 5.430 10 1 JKCF O=C(c1ccccc1)c1ccccc1Nc1nc(Nc2ccc3ncsc3c2)ncc1[N+](=O)[O-] 64516122 LUVRBOOYLIYJME-UHFFFAOYSA-N 468.498 5.713 10 1 JKCF N[C@H]1N=C(c2cccc([N+](=O)[O-])c2)C=C(c2ccc(Nc3c4ccccc4nc4ccccc34)cc2)O1 84688607 GPTHVRDDZCMYED-LJAQVGFWSA-N 487.519 6.143 10 1 JKCF CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)/C=C/[C@]12O[C@]1(C)C(=O)c1ccccc1C2=O 253636229 WKVUPNLGKXBMIS-JKBBCURGSA-N 466.706 8.225 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(N3CCCC3)cc2C(F)(F)F)N1 587713315 SMJOOUKOWLZOIC-MPBGBICISA-N 457.309 5.831 10 1 JKCF CC(C)=CC[C@@H]1C(=O)C(=O)c2ccccc2[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587822366 KAVASHSDLLJXPN-NLWZSEAUSA-N 456.355 5.104 10 1 JKCF Cc1cccc2c(/N=N\c3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[N+](=O)[O-])c(O)[nH]c12 18130361 CWZJULANKCPANY-IZHYLOQSSA-N 485.909 5.960 10 1 JKCF CCN(CC)c1cc(C)c(Nc2ccnc(N3CCN(c4ccc(OC)cc4)CC3)n2)cc1C 53184441 UNKQANYJFVEGAZ-UHFFFAOYSA-N 460.626 5.018 10 1 JKCF CC[C@@H]1CCCN(c2ccc(C3=C[C@]4(CCc5cc(O)ccc54)c4ccc(O)cc43)cc2)CC1 58508286 DLWOXMGOAOFZST-UKPGIYTDSA-N 451.610 6.792 10 1 JKCF Cc1cc(O)c(C2=NN(c3ccc(S(N)(=O)=O)cc3)[C@@H](c3ccc(Cl)cc3)C2)cc1Cl 73163828 SAYFBJXYWKQZQD-OAQYLSRUSA-N 476.385 5.011 10 1 JKCF CCCOc1ccccc1-c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccccc3c2N)cn1 223756170 BSGAOLOMUKJRNZ-BYYHNAKLSA-N 462.531 5.935 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc3c4c(c2)C(C)(C)CCN4CCC3(C)C)N1 587789059 BLTJEQBITMFAFC-CMJOXMDJSA-N 471.458 6.381 10 1 JKCF Cc1c(O)c([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc2c3c(c(=O)oc12)CCCC3 587840212 WTONRPKJHOLIRU-XELLLNAOSA-N 486.381 5.385 10 1 JKCF CCOc1ccc(-c2nc(-c3cc(C)n(-c4cccc(SC)c4)c3C)cs2)cc1OCC 587924412 XGMHKKIYQIATMZ-UHFFFAOYSA-N 464.656 7.404 10 1 JKCF Cc1ccc(/C=C2\SC(=S)N([C@@H](Cc3c[nH]c4ccccc34)C(=O)O)C2=O)c2ccccc12 1772636713 WGVYEMOOGADFPO-QBXVKSGMSA-N 472.591 5.527 10 1 JKCF CCN(CCCCCCn1sc2cc(OC)c(OC)cc2c1=O)Cc1ccc(N(C)C)cc1 1857642096 YMQMQYSXKAAECJ-UHFFFAOYSA-N 471.667 5.229 10 1 JKCF CN(C)c1ccc(/C=C/CN2CCN(CCCCn3c4ccccc4c4ccccc43)CC2)cc1 40428847 JJLQAIXDBJWWJZ-MDZDMXLPSA-N 466.673 5.972 10 1 JKCF CCN1/C(=C/c2sc3ccc(-c4ccccc4)cc3[n+]2CCO)C=Cc2cc(OC)ccc21 45301507 QISRTSHAGWMLOA-UHFFFAOYSA-N 455.603 5.751 10 1 JKCF CCCCCc1cc([C@H]2CC[C@H]3[C@@H](O)C[C@@H](c4cc(O)c(O)c(OC)c4)O[C@H]3C2)ccc1O 85596406 GDWFCGRMBXPDDP-YPRGCLDVSA-N 456.579 5.320 10 1 JKCF biogenic,in-vitro CN1/C(=C/C=C/C2=[N+](CCCc3ccccc3)c3ccccc3C2(C)C)C(C)(C)c2ccccc21 299844710 UUNJXKLQYMULQT-UHFFFAOYSA-N 461.673 7.563 10 1 JKCF Cc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)n1-c1ccc(C(=O)O)cc1 587579331 UQAUSSDOTHWCNQ-OZXSUGGESA-N 455.466 5.201 10 1 JKCF Cc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1cccc([N+](=O)[O-])c1 587748454 UTMCPSBKTNMXDU-YTEVENLXSA-N 458.331 5.528 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1c(O)cc(O)cc1Oc1ccc3ccccc3c12 587838925 DKNMKJWZUIKSTR-NRRJATNASA-N 492.344 6.084 10 1 JKCF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@@](c2ccccc2)(c2cc(Cl)cc(Cl)c2O)N1 963220841 FPUXMUVVMVFRQE-RCZVLFRGSA-N 465.336 5.138 10 1 JKCF CCN(CC)Cc1cc(Nc2c3ccc(Cl)cc3nc3c(OC)ccc(Cl)c23)ccc1O 4830964 TZWDXFWBOHBUEC-UHFFFAOYSA-N 470.400 6.994 10 1 JKCF COc1cc(NP(=O)(OC)OC)ccc1Nc1c2ccccc2nc2cc(Cl)ccc12 26001524 FNDBDNQWFRJRLD-UHFFFAOYSA-N 457.854 6.606 10 1 JKCF O=C(O)CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2Cl)SC1=S 73225005 CWIBSGXRWDIFOO-IUXPMGMMSA-N 490.393 5.132 10 1 JKCF CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@H](C)C[C@@H](O)[C@@]12O[C@@]1(C)C(=O)c1ccccc1C2=O 169311609 DWBWYJKWTPYBQJ-VNTCWCRNSA-N 484.721 7.420 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cc(OC(C)C)c(Br)cc3[nH]1)[C@@H]1CC=C[C@@H]21 587272035 NPABTPJFFZZFJP-HLFMIMNKSA-N 483.366 6.156 10 1 JKCF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@@H]2C(C)(C)CCC[C@]2(C)c2cc(O)c(O)cc21 587478056 GEFBNLMEZWAPLT-RYRVMRHHSA-N 450.575 6.104 10 1 JKCF C[C@@]1(c2ccc(O)c(CN3CCCCCC3)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587598707 YGMRAGGHQONHRU-LSYYVWMOSA-N 459.542 5.351 10 1 JKCF Cc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1ccc(OCC(=O)O)cc1 587748644 AUNPVEFTTDWUPJ-RZFZLAGVSA-N 487.369 5.083 10 1 JKCF Cc1ccc(Cn2c(C)c([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c3ccccc32)cc1 587758759 YDJMHNOGOUULIE-CBZJRKILSA-N 477.421 6.832 10 1 JKCF COc1ccc2c(c1OC)[C@@]1(CCc3c1ccc(O)c3O)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962670992 HRRYOFCVGYSFRJ-SANMLTNESA-N 499.485 5.022 10 1 JKCF CCN(CC)c1ccc([C@@H]2[C@@H]3CCCC[C@@]3(O)CCN2C(=O)C=Cc2ccc(C(C)C)cc2)cc1 2356583503 VUKJILLDBZDVEJ-FAOMPSFFSA-N 474.689 6.564 10 1 JKCF Oc1cccc(N2CCc3cc(O)ccc3[C@H]2c2ccc(N3CCN(C4CCCC4)CC3)cc2)c1 13607757 JJRHZGGFNFBSQM-SSEXGKCCSA-N 469.629 5.315 10 1 JKCF CCOC(=O)[C@]1(C(C)=O)[C@H](c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2ccc(O)cc2)cc1 40914133 BBMGJDACJDQLSS-CSVRKRCMSA-N 472.545 5.326 10 1 JKCF CCn1c2cc(=N)ccc-2c2ccc(/N=N/Nc3cccc(C(=N)N)c3)cc2c1-c1ccccc1 103286001 WXXPWRQRSAACNT-UHFFFAOYSA-N 459.557 6.307 10 1 JKCF Cc1cccc(Cn2c(C)c([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c3ccccc32)c1 587753845 JZBGSWCRXMCSKL-CBZJRKILSA-N 477.421 6.832 10 1 JKCF COC(=O)c1cccc(-c2cccc([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c2O)c1 587805486 HDYQBNKQVJXGQE-XMHCIUCPSA-N 470.338 5.371 10 1 JKCF Cc1cccc(C(=O)C[C@]2(c3ccccc3O)N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587830965 GOZAKBSHTVSEBN-PUAOIOHZSA-N 468.366 5.653 10 1 JKCF CCCCC[C@@H](O)C[C@H](CCc1cc(CN2CCCC2=O)c(O)c(OC2CCCC2)c1)OC(C)=O 2356360031 XLUUSWCDRNBSFS-NOZRDPDXSA-N 489.653 5.032 10 1 JKCF COc1cc([C@@H]2CC(=O)c3c(cc(O)c(CC=C(C)CCC=C(C)C)c3O)O2)cc(O)c1O 2356384551 UKCODVXNYJFPIN-NRFANRHFSA-N 454.519 5.459 10 1 JKCF CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccc(I)cc23)cc1 26842346 XRZXHQSCWZQSDG-UHFFFAOYSA-N 489.338 5.108 10 1 JKCF O=C(CN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)SC1=S)NCc1ccc(F)cc1 40894617 JTXCBSQITLRRPH-JAIQZWGSSA-N 486.977 5.257 10 1 JKCF CN(C)c1ccc([C@H](O)[C@]2(c3ccccc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587341871 ZDKJTYMMZXCWKK-CCNCKIRNSA-N 483.539 5.585 10 1 JKCF Cc1ccc(Cn2c(C)c([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c3ccccc32)cc1 587576454 JBGGHKWBUSPMMW-IZEXYCQBSA-N 475.544 6.715 10 1 JKCF COc1cc2c(cc1OC)[C@]1(CCCc3c1cc(-c1ccccc1)n3-c1ccc(F)cc1)N(C)[C@@H](C)C2 962639616 QJENZWRYXJRPRB-MNAQKMTRSA-N 496.626 6.757 10 1 JKCF Oc1cc(O)c([C@]2(Cc3ccccc3)c3ccccc3C[C@@H]3CN(c4ccccc4)CCN32)c(O)c1 962642987 OVFSQQXLSZYEMP-NJHZRGNWSA-N 478.592 5.037 10 1 JKCF O=C(c1ccc(-c2ccc3c(c2)CNCC3)s1)N1N=C(c2cccnc2)C[C@@H]1c1c(O)cccc1F 71332114 YMQNUCVQENVLKO-HSZRJFAPSA-N 498.583 5.292 10 1 JKCF COc1ccc(C[C@@]2(c3ccc(O)cc3O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587811201 VWPOHSMPEDIALY-BSEYFRJRSA-N 472.354 5.029 10 1 JKCF COc1ccc2c(c1)[C@]1(N[C@@H]3CC[C@@H]23)c2ccccc2C(=O)c2c(Nc3ccc(C)cc3)ccc(O)c21 962997156 QXKJLEAYIBSVIN-ZNCZPGMMSA-N 488.587 6.138 10 1 JKCF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@H]2c1cccc(Oc2ccc(N)cc2)c1 963842480 XJQYFZVOGOKYFT-AJTFRIOCSA-N 488.584 6.095 10 1 JKCF CCN(CC)CCCNc1cc2nc3n(c(=O)c2cc1F)CC/C3=C\c1ccc(N(CC)CC)cc1 1772629080 YVJJOLYIZDXIJN-RELWKKBWSA-N 491.655 5.470 10 1 JKCF O=C1C(=CNNc2ccccc2)C(=O)N(c2ccc(Cl)cc2)C(=S)N1c1ccc(Cl)cc1 84634513 ZUOKFPKEPGAJJH-UHFFFAOYSA-N 483.380 5.159 10 1 JKCF COc1cccc(-c2cc(-c3cccc(-n4c(C)cc(C=O)c4C)c3)nc3c2oc2ccccc23)c1 587361935 CKIXNFJVXJOCEF-UHFFFAOYSA-N 472.544 7.544 10 1 JKCF CCCc1c(O)ccc2c1O[C@@H](c1cc(C)n(-c3cc([N+](=O)[O-])ccc3OC)c1C)CC2=O 587473553 XKNDZUSIHJXVPO-XMMPIXPASA-N 450.491 5.376 10 1 JKCF Cc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1cc(Cl)ccc1Cl 587691166 CUQYEHPXCXPPRD-RKFFSXRUSA-N 482.224 6.926 10 1 JKCF Cc1ccc(C(=O)O)cc1-n1c(C)cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C 587751270 LUUMUUDABNNBJD-NPMABZOXSA-N 471.370 5.626 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc3c4c(c2)C(C)(C)CCN4CCC3(C)C)N1 587789061 BLTJEQBITMFAFC-NPMXOYFQSA-N 471.458 6.381 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C(c3ccccc3)Oc3c2ccc(O)c3O)N1 587839740 USONPYGXJBYDTQ-RKNYENMMSA-N 468.322 5.211 10 1 JKCF COCCOc1ccc(-c2nc(-c3cc(C)n(-c4cccc(SC)c4)c3C)cs2)cn1 587924054 AYCBMWWAMORVRS-UHFFFAOYSA-N 451.617 6.027 10 1 JKCF C[C@H](c1ccc(O)cc1)[C@@]1(c2ccc(O)cc2O)NC2(CC2)Cc2ccc(Br)cc21 961615317 OPZJDGXZLRRWFW-BZQUYTCOSA-N 466.375 5.292 10 1 JKCF N=c1[nH]c2c(C(=O)N(Cc3ccccc3)Cc3ccc(Cl)c(Cl)c3)cc(O)c(O)c2s1 1857609988 RYXDPLCKAXGBRO-UHFFFAOYSA-N 474.369 5.269 10 1 JKCF O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)SC(=S)N1CCCNc1ccnc2cc(Cl)ccc12 95586354 XJSYLGRLGCOQIO-NDENLUEZSA-N 484.990 5.500 10 1 JKCF C/C(=C\[C@H](O)[C@]12O[C@]1(C)C(=O)c1ccccc1C2=O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C 253712369 ZOTFPQWWPINASM-ZYERLFMWSA-N 482.705 7.340 10 1 JKCF Cc1ccc(Cn2c(C)c([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c3ccccc32)cc1 587576457 JBGGHKWBUSPMMW-MVSFAKPFSA-N 475.544 6.715 10 1 JKCF COC(=O)c1ccc(-n2c(C)cc([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c2C)cc1 587750143 GWFRAKDPKMOMTG-ZLOXQWCVSA-N 471.370 5.406 10 1 JKCF CCOC(=O)Cn1c(C)c([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587758813 YIXVVCXKJBBFJV-NPMABZOXSA-N 459.359 5.038 10 1 JKCF Cc1ccc(-n2c(C)cc3c2CCC[C@]32c3ccccc3C[C@@H]3CN(c4ccccc4)CCN32)cc1 962642049 TYXTXSPWTIZDNT-CPBHLAHYSA-N 473.664 6.421 10 1 JKCF Cc1c(Cl)cccc1NS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1ccc(C(=O)O)cc1)N2 13152915 WWNZEBNZUMPJOU-ZYLNGJIFSA-N 495.000 5.974 10 1 JKCF COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CCc5c(cc(O)c(O)c5C)[C@]4(C)CC[C@@]3(C)[C@H]2C1 13298675 GAPWCQHXCIXKLV-NLFRDLPRSA-N 466.662 6.732 10 1 JKCF biogenic Cc1cccc(COc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)c1 13782247 LKNPQTJUMDVBTC-NDEPHWFRSA-N 465.549 5.913 10 1 JKCF CN(C)c1ccc(CN2CCC(NC(=O)c3ccc(-c4cccc(Cl)c4)s3)CC2)cc1 45188608 XTGMNCNGWKRGPI-UHFFFAOYSA-N 454.039 5.529 10 1 JKCF Cc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)n1-c1ccc2c(c1)CCC2 587578755 RRBWRKHJXRVQSH-GGXMVOPNSA-N 451.522 5.991 10 1 JKCF CC[N+]1=C(C=C2Sc3ccccc3N2C)S/C(=C\C=C2/Sc3cccc(F)c3N2C)C1=O 1911579702 JUMSIVORKRNHHB-YXZJEIOKSA-N 482.651 5.881 10 1 JKCF CCCOC(=O)[C@H]1C[C@@H]2COc3ccc(/N=N/c4ccccc4)cc3[C@@H]2N1Cc1ccccc1 84654973 ASMLTQFVUFJFPY-YSRRICJVSA-N 455.558 6.379 10 1 JKCF CC(=O)C(/N=N\c1ccccc1)(Sc1nnc(-c2ccccc2)n1-c1ccccc1)C(C)=O 102622655 RCSDCJHCULNVRL-WCTVFOPTSA-N 455.543 5.685 10 1 JKCF O=C(O)c1ccc(COc2ccc(/C=C3\SC(=S)N(c4cccc([N+](=O)[O-])c4)C3=O)cc2)cc1 473154216 FIFUZOWYLOVRTK-MTJSOVHGSA-N 492.534 5.278 10 1 JKCF CCN(CCCCOc1cc(O)c2c(=O)c3ccccc3sc2c1)Cc1ccc(N(C)C)cc1 1772638707 XKRSROVNDHEJCB-UHFFFAOYSA-N 476.642 5.867 10 1 JKCF CC[C@H](C)n1ncc(I)c1-c1nc2cc(Oc3ccc(N)cc3)ccc2[nH]1 587181691 ZQSBPSXBEDGVKU-LBPRGKRZSA-N 473.318 5.377 10 1 JKCF COc1cccc(-c2cc(-c3ccc4c(c3)[C@@H]3C=CC[C@@H]3[C@@H](C(=O)O)N4)nc3c2oc2ccccc23)c1 587362784 KEKFGESEEAOJOA-CGQTXMLISA-N 488.543 6.862 10 1 JKCF COC(=O)c1cc(-n2c(CCC(=O)O)ccc2-c2ccccc2)c(Cl)cc1Br 587935951 HPRSHVZXZVZIDM-UHFFFAOYSA-N 462.727 5.364 10 1 JKCF COc1cc(O)c(C2=NN(C(=S)Nc3ccccc3)[C@@H](c3cccc4ccccc34)C2)cc1OC 1772655395 XERNIKRSENWCMM-XMMPIXPASA-N 483.593 6.111 10 1 JKCF Cc1cc(S[C@H]2C(=O)C[C@](CCc3ccc(N)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1N 169716008 NHGMSICQTDSAPT-RPLLCQBOSA-N 468.663 5.461 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2cc(Cl)ccc2O)(c2ccccc2Cl)N1 587700691 VUWBMAYEGZKXSF-IPQOISQHSA-N 481.192 6.427 10 1 JKCF Cc1ccc2c(c1)C(=O)[C@]1(N[C@H](C)Cc3ccc(F)c(Br)c31)[C@@H](c1ccc(O)c(O)c1)O2 587832283 JHNBGMKWMPJHJI-CFWMJVODSA-N 498.348 5.054 10 1 JKCF Oc1cc(O)cc([C@@H]2c3c(C=Cc4ccc(O)c(O)c4)cc(O)cc3O[C@H]2c2ccc(O)c(O)c2)c1 2356558815 MTYSFTYBAMMIGE-IZLXSDGUSA-N 486.476 5.062 10 1 JKCF COc1cc(/C=C/c2cccc(/C=C/c3ccc(N4CCCC4)c(OC)c3)c2)ccc1N1CCCC1 28949035 ZLCLDUKWGSGWAV-DCIPZJNNSA-N 480.652 7.245 10 1 JKCF Cc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1cccc(Cl)c1Cl 587695436 NODCTIZVUWKLQB-XFNZEKPQSA-N 482.224 6.926 10 1 JKCF C[C@H]1CN(c2ccc([C@]3(C)c4ccc5c(c4CCN3C(=O)OC(C)(C)C)NCCC5)cc2)C[C@@H](C)O1 961778884 SYWRHLPEEDEQRL-PHKGMDLESA-N 491.676 5.715 10 1 JKCF CC1(C)C(=O)CC[C@@]2(C)[C@@H]1CC[C@@]13C=C(COC(=O)C=Cc4ccc(O)c(O)c4)[C@@H](CC[C@H]12)C3 2356600049 XIQQBVLJVNOJJU-KZCWTIRFSA-N 464.602 5.802 10 1 JKCF Fc1cc(Cl)ccc1[C@H](NC1CCN(c2ccc(OC(F)(F)F)cc2)CC1)c1cccnc1 72103724 CPKIQSVRMJQNFX-HSZRJFAPSA-N 479.905 6.121 10 1 JKCF CC[C@@H](C)Cn1c(-c2ccc(N3CCCC3)cc2)nc2c(NCc3cccc(Cl)c3)ncnc21 82181195 COBNQAZQMQDDOZ-LJQANCHMSA-N 475.040 6.405 10 1 JKCF O=C1N=C(N2N=C(c3ccccc3)C[C@H]2c2ccc(Cl)cc2)S/C1=C1/C(=O)Nc2ccccc21 95556610 QBNVLRMHGHZZGG-JSMIYBGHSA-N 484.968 5.484 10 1 JKCF Cc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccc(C(=O)O)cc4)cc3)SC2=S)cc1 473150922 NKXOWNIMUMDUSP-HMAPJEAMSA-N 461.564 5.678 10 1 JKCF Oc1ccc(Cl)cc1[C@H]1C=C(c2ccc3c(c2)OCO3)N[C@H](c2ccc(C(F)(F)F)cc2)N1 2935652 PWJXIDWHNKJAMM-XXBNENTESA-N 474.866 5.767 10 1 JKCF COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2cccs2)cc1Cl 29125071 ABYKBPANWQPQAC-IYBDPMFKSA-N 492.066 5.065 10 1 JKCF CN(C)Cc1ccc2c(c1O)-c1ccc(cc1O)CCc1ccc(O)c(c1)Oc1ccc(cc1)CC2 73295069 HVKAVJAQVLDRSK-UHFFFAOYSA-N 481.592 6.208 10 1 JKCF CN(C)c1ccc(/C=C2\OC(=O)C(c3ccccc3Cl)=C2c2ccc(S(C)(=O)=O)cc2)cc1 96923080 QAOPRKVXZFTTTA-KQWNVCNZSA-N 479.985 5.318 10 1 JKCF COc1cc(Cl)cnc1N[C@H](c1ccc(OC)c(OC)c1OC)c1ccc2cccnc2c1O 203771977 SEBJYFDXYMHRMP-NRFANRHFSA-N 481.936 5.225 10 1 JKCF COc1ccc2c(c1)CC[C@@H]1CN(CC[C@H]3CC[C@H](NC(=O)c4ccc5ccccc5c4)CC3)CCN21 253639132 PTRAWPOMIAVCDX-HCLMJZEPSA-N 497.683 5.664 10 1 JKCF COc1cc2c([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c(C)n(C)c2cc1Br 587544939 LMACCJAALDQAAJ-RDGATRHJSA-N 494.341 5.666 10 1 JKCF COC(=O)c1ccccc1-n1c(C)cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1C 587752053 PVIHHESGSCPWDP-JCQPUDPBSA-N 471.370 5.406 10 1 JKCF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@](c3cc(Cl)ccc3O)(c3ccccc3Cl)N12 962671102 RWOVNUHGJQSXBS-RRPNLBNLSA-N 493.390 5.638 10 1 JKCF Cc1cc2c(n1-c1ccc(Cl)c([N+](=O)[O-])c1)C[C@H](C)C[C@@]21NCCc2ccc(C(=O)N(C)C)cc21 962930532 LTIQICCVOXKSGB-OQRWROFFSA-N 493.007 5.021 10 1 JKCF c1ccc2[nH]c(-c3ccc(N4CCN(c5ccc(-c6nc7ccccc7[nH]6)cc5)CC4)cc3)nc2c1 28972452 CZHWOCZYIQOFJG-UHFFFAOYSA-N 470.580 6.100 10 1 JKCF Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(Oc2ccc3c(c2)CCC3)c(F)c1 587945194 KTMOJBDRVIGMAZ-UHFFFAOYSA-N 461.558 6.276 10 1 JKCF O=C(COc1ccccc1)N=Nc1c(O)[nH]c2c(Br)cc(Br)cc12 617960037 ASTQJLPWKPKZFD-UHFFFAOYSA-N 453.090 5.088 10 1 JKCF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@H]2c1cc(C)n(-c2cccc(O)c2)c1C 963833860 YFJVZCKBLGNVCN-AJTFRIOCSA-N 490.600 5.834 10 1 JKCF CN(Cc1nc2c3c(ccc2[nH]1)C(=O)c1ccccc1C3=O)Cc1c2ccccc2cc2ccccc12 95586776 YIGJCESLIKJESA-UHFFFAOYSA-N 481.555 6.277 10 1 JKCF Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CCOc2ccc(N3CCOCC3)cc21 118096976 DIKZJMDDVRQPHU-UHFFFAOYSA-N 456.521 5.111 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cccc(I)c3[nH]1)[C@H]1CC=C[C@H]21 587275280 BACAZMXUFLTOHZ-LXIYXOSZSA-N 472.286 5.211 10 1 JKCF Cc1ccc(O)c([C@@]2(c3ccccc3Cl)N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587701729 XQYSWPXSEYNHMQ-QKFKETGDSA-N 460.774 6.082 10 1 JKCF Cc1cccc(-n2c(C)cc([C@@H]3N[C@H](C(=O)O)Cc4ccc(Cl)c(C(F)(F)F)c43)c2C)c1 963178245 KOVUDAAWLKIIJB-UGKGYDQZSA-N 462.899 5.763 10 1 JKCF O=C1C(CCOCc2ccccc2)C(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1 28520814 CRHLZQOANCPAFQ-UHFFFAOYSA-N 455.341 5.511 10 1 JKCF O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1ccccc1CCc1ccc(O)c(O)c1 45298758 NUIRGDYSUOJTOH-UHFFFAOYSA-N 497.161 6.297 10 1 JKCF CN1CCC[C@H]1CCn1c(-c2ccc(N3CCCC3)cc2)nc2c(NCc3cccs3)ncnc21 82190218 XSUFKSZTVQPZAD-NRFANRHFSA-N 487.677 5.251 10 1 JKCF CCCOc1ccc(N2CC(Oc3ccc([C@H](C)CC(=O)c4cncs4)cc3)C2)c(OC)c1 96172975 VDYFLUCARWYKHS-GOSISDBHSA-N 466.603 5.585 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](/C=C\c2ccc(O)cc2)(c2ccc(O)cc2O)N1 587820842 FUMWXYKAYUTDQU-QRPITMKFSA-N 470.338 5.196 10 1 JKCF Cc1ccc(-c2cc3c(n2-c2c([N+](=O)[O-])cc(Br)c(F)c2C)CC(C)(C)CC3=O)cc1 587944014 VYGKPWCGBHCTPD-UHFFFAOYSA-N 485.353 6.726 10 1 JKCF Cc1cnc(SC[C@@]2(c3cccs3)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)s1 962633192 HIAXMIAKOIFCME-RPWUZVMVSA-N 481.668 5.196 10 1 JKCF CC(C)c1ccccc1OC[C@]1(c2ccc(O)cc2O)NCCc2c(Cl)cc(Cl)cc21 963126308 XASDWMAPWMTRKX-RUZDIDTESA-N 458.385 5.996 10 1 JKCF COc1cc(/C=C\c2nc3ccc(Oc4ccc(N)cc4)cc3[nH]2)cc(Cl)c1OCC(C)C 587047047 SERDJTPWFGFBCB-WCIBSUBMSA-N 463.965 6.805 10 1 JKCF CCc1ccc2c(c1)[C@@]1(CC(=O)c3ccc4c(c3O1)CCCC4)C(=O)[C@@H](c1ccc(O)c(O)c1)O2 587536031 QRCMFQVCJWRWGS-UHSQPCAPSA-N 470.521 5.103 10 1 JKCF Cc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)n1-c1cccc(Cl)c1Cl 587542760 JFQFKXFQUVQXBE-GJZUVCINSA-N 480.347 6.809 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](/C=C\c2ccc(N(C)C)cc2)(c2ccccc2)N1 587757040 UDVRFONOONULGN-NSTQIMBWSA-N 465.410 6.145 10 1 JKCF COc1ccc(C[C@]2(c3ccc(O)cc3O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587805894 GOZXVMJKSRJSEZ-JBEBIEQOSA-N 472.354 5.029 10 1 JKCF COc1ccc(C=C2C(=O)N(c3ccc(Cl)cc3)N(c3ccc(Cl)cc3)C2=O)cc1OC 653779473 ROIRCSWTJQPERN-UHFFFAOYSA-N 469.324 5.389 10 1 JKCF CC(C)(C)OC(=O)N1CCN(c2ccc([C@@H]3NC4(CC4)Cc4ccc(Br)cc43)cc2)CC1 961611796 DEPFQOXSQKXFAC-QHCPKHFHSA-N 498.465 5.274 10 1 JKCF Oc1c(O)c(Cc2ccccc2)c(Cc2ccccc2)c(Cc2ccccc2)c1Cc1ccccc1 1639111 DYGWEKPMLQKYLH-UHFFFAOYSA-N 470.612 7.461 10 1 JKCF O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)c(O)cc12 13834294 DWILWBMTOOTEKV-UHFFFAOYSA-N 489.593 5.781 10 1 JKCF COc1cccc(CN2CCC[C@@H](COC(c3ccc(F)cc3)c3ccc(F)cc3)C2)c1O 45195531 LZPULJOQSZPXRB-LJQANCHMSA-N 453.529 5.697 10 1 JKCF CC[C@@H](C)Cn1c(-c2ccc(N3CCCC3)cc2)nc2c(NCc3cccc(F)c3)ncnc21 82181547 BMGWXSMVXAINQQ-LJQANCHMSA-N 458.585 5.891 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc3c(c2)CCN3Cc2ccccc2)N1 587766488 NNHJXJZTVXXRRI-CPJLOUKISA-N 451.383 5.775 10 1 JKCF CCOC(=O)COc1ccc(-c2nc(-c3cc(C)n(-c4ccccc4F)c3C)cs2)cc1 587922916 YWVYSMNDRFLBLO-UHFFFAOYSA-N 450.535 5.966 10 1 JKCF O=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl 587942197 WBXYKUMBCZGZHQ-UHFFFAOYSA-N 498.020 8.082 10 1 JKCF Cc1ccc2c(c1)/C(=C1\SC(N3N=C(c4ccccc4)C[C@H]3c3ccc(Cl)cc3)=NC1=O)C(=O)N2 95556667 ONYQBDAHOUSBMS-KXZZPGAFSA-N 498.995 5.792 10 1 JKCF COc1ccc(/N=N\c2nc3cc(Br)c(Br)cc3n2C)c(OC)c1 102417653 GEPLYSVALNSRPV-MRCUWXFGSA-N 454.122 5.531 10 1 JKCF CC[n+]1c(-c2ccccc2)c2c(/N=N/c3cccc(C(=N)N)c3)c(N)ccc2c2ccc(N)cc21 103276470 MHNVJLYQTPQNAB-UHFFFAOYSA-O 460.565 5.831 10 1 JKCF Cc1cccc(C(=O)C[C@@]2(c3ccccc3O)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587830144 BKCRFSFGOZPKQA-LMKMVOKYSA-N 468.366 5.653 10 1 JKCF COc1cc2c(cc1OC)[C@@]1(c3cc(Cl)cc(Cl)c3Oc3cc(O)cc(O)c31)N(C)[C@H](C)C2 962622271 JVUKCMHTUHGWBY-YDBLSZJJSA-N 488.367 5.696 10 1 JKCF CCCc1ccc(-n2c(C)cc([C@@H]3c4ccccc4C[C@@]4(C5CCC5)C(=O)NC(=O)N34)c2C)cc1 962624570 AECDHKNAEORANE-BHBYDHKZSA-N 467.613 5.783 10 1 JKCF CS[C@@]12c3cc(C)n(-c4ccc([N+](=O)[O-])cc4)c3CC(C)(C)CN1C(=O)[C@@H]2Oc1ccccc1 1862071 JOQMPQQBTPGPFD-JYFHCDHNSA-N 477.586 5.082 10 1 JKCF Nc1ccc(Oc2ccc3nc(Cc4csc(-c5ccc(Br)s5)n4)[nH]c3c2)cc1 587017282 KLFNFDDNFJGWAM-UHFFFAOYSA-N 483.416 6.476 10 1 JKCF Nc1ccc(Oc2ccc3nc(-c4ccc(C(F)(F)F)cc4I)[nH]c3c2)cc1 587178913 NYZFEPXYOWOKFT-UHFFFAOYSA-N 495.242 6.228 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3ccc(Br)c(C(F)(F)F)c3[nH]1)[C@@H]1CC=C[C@H]21 587271535 FCVOZPCNDIEONZ-IUUKEHGRSA-N 493.283 6.387 10 1 JKCF Cc1cc(O)c([C@]2(c3ccccc3Cl)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1Cl 587693158 MJHVUURZHIXSOM-NPMABZOXSA-N 495.219 6.735 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](/C=C/c2ccc(Cl)cc2)(c2ccc(N(C)C)cc2)N1 587700898 UBTHWQDXGKFICT-DRSKAMAASA-N 499.855 6.799 10 1 JKCF COc1ccc(/C=C\[C@]2(c3ccc(N(C)C)cc3)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587756113 QAFALHSLMNBPNU-ANIMJSBVSA-N 495.436 6.154 10 1 JKCF COc1ccc(-n2c(C)cc3c2C[C@@H](C)C[C@@]32c3ccsc3CCN2Cc2ccco2)cc1OC 962711931 QZZSDLFLMVQLIP-SONOPUAISA-N 488.653 6.342 10 1 JKCF COc1ccc([C@H]2CC(c3ccc4ccccc4c3O)=NN2C(=S)Nc2ccccc2OC)cc1 1857556950 YJTABTGLWWRDSE-RUZDIDTESA-N 483.593 6.111 10 1 JKCF COc1ccc(N2CCN(C[C@@H](OC(=O)c3ccc(-c4ccccc4)cc3)c3ccccc3)CC2)cc1 1857640005 XLKFPAVPZYVPMO-WJOKGBTCSA-N 492.619 6.083 10 1 JKCF Cc1[nH]c2ccccc2c1CCNC(=O)CCCCCNCc1cc(Cl)c2cccnc2c1O 1857667873 RDULVAQLBUHCMW-UHFFFAOYSA-N 479.024 5.392 10 1 JKCF Oc1cc(O)cc([C@@H]2c3c(O)cc(C=Cc4ccc(O)c(O)c4)cc3O[C@@H]2c2ccc(O)c(O)c2)c1 2356391480 XJBJJBZEDZWJKP-IXCJQBJRSA-N 486.476 5.062 10 1 JKCF CCOc1cccc([C@@H]2C=C(c3ccc4c(c3)OCO4)N[C@H](c3ccc(Br)cc3)N2)c1O 2934343 NHJWASKIHQMQNO-CPJSRVTESA-N 495.373 5.256 10 1 JKCF O=C(O)c1ccc(S(=O)(=O)Nc2ccc(Nc3c4ccccc4nc4ccccc34)cc2)cc1 26841262 DZDGSBKCWGBKFO-UHFFFAOYSA-N 469.522 5.631 10 1 JKCF COc1ccc([C@H]2/C=C/CN(Cc3ccc(N(C)C)cc3)CC(=O)N2Cc2ccc(F)cc2)cc1 34961608 HDPOTAKAJXRKDQ-ZVCCROTOSA-N 473.592 5.042 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cc(Br)cc(C(=O)O)c3[nH]1)[C@@H]1CC=C[C@H]21 587271584 GZFMIWDMDQIECL-QUJCMNEKSA-N 469.295 5.067 10 1 JKCF CC(C)=CC[C@@H]1C(=O)c2ccccc2C(=O)[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587822638 LRSBQUUQBPPBTR-NDGOPHNLSA-N 456.355 5.369 10 1 JKCF CNc1ccc(NC)c2c1C(=O)c1ccccc1[C@@]21c2cccc(F)c2CCN1[C@@H]1CCSC1 962699011 DPYBQJVKWBNCCE-UULLZXFKSA-N 473.617 5.109 10 1 JKCF O=C(O)c1ccc(-c2cc(-c3nc4ccc5c(c4[nH]3)C(=O)c3ccccc3C5=O)ccc2F)cc1F 587138568 NBUHHJBDTDDSPD-UHFFFAOYSA-N 480.426 5.649 10 1 JKCF CCOc1cc(C=O)cc([N+](=O)[O-])c1O[C@@H](C)c1nc2ccc(Oc3ccc(N)cc3)cc2[nH]1 587265244 VCHYCPBWBBPUTP-AWEZNQCLSA-N 462.462 5.197 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cc(C(F)(F)F)c(Br)cc3[nH]1)[C@H]1CC=C[C@H]21 587271512 DQHQMACGTPOXCH-ZKTNFTSUSA-N 493.283 6.387 10 1 JKCF COC(=O)c1ccc(-n2c(C)cc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2C)cc1 587578773 RSXWAWNORVAGGT-RPLLCQBOSA-N 469.493 5.289 10 1 JKCF Oc1cc(O)cc([C@H]2c3c(cc(O)c4c3ccc3cc(O)c(O)cc34)O[C@@H]2c2ccc(O)c(O)c2)c1 13384047 HJVFPIFXFXQWKU-LBNVMWSVSA-N 484.460 5.198 10 1 JKCF biogenic CCOC(=O)[C@]1(C(C)=O)[C@@H](c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2ccccc2)cc1 40405222 ZUDRZARDCNDWOW-PWQPNNMMSA-N 456.546 5.620 10 1 JKCF CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@](C)(F)/C=C/[C@@]12O[C@@]1(C)C(=O)c1ccccc1C2=O 169360721 UGWHWCYPGVOKBI-UQGXYWLCSA-N 484.696 8.317 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](/C=C/c2ccc(N(C)C)cc2)(c2ccccc2O)N1 587754834 LDPBCXSHKZYDOB-GBXMMOBGSA-N 481.409 5.851 10 1 JKCF Cc1ccc(-c2cc3c(n2-c2ccc(Oc4ccc5c(c4)CCC5)c(F)c2)CC(C)(C)CC3=O)cc1 587946612 ZYOCHDBNJZDBNG-UHFFFAOYSA-N 479.595 8.028 10 1 JKCF O=C(N=Nc1c(O)[nH]c2ccc(Br)cc12)c1cc(-c2ccc3ccccc3c2)[nH]n1 617989182 CRTNLHPTZMLPHV-UHFFFAOYSA-N 460.291 6.103 10 1 JKCF C[C@H]1CN(c2ccc(-c3nc(-c4ccc5oc6c(C(=O)O)cccc6c5c4)cs3)cc2)C[C@@H](C)O1 64553619 FCGRHUFSNGTRSH-CALCHBBNSA-N 484.577 6.688 10 1 JKCF C[C@H](Nc1nccc(N2C(=O)OC(C)(C)[C@H]2c2ccccc2)n1)c1ccc(N2CCCCC2)cc1 142145362 DSEQOIQFYSICIW-NBGIEHNGSA-N 471.605 6.117 10 1 JKCF CC(C)CCC[C@H](C)CCC[C@@H](C)CCC[C@@H](C)/C=C/[C@@]12O[C@@]1(C)C(=O)c1ccccc1C2=O 169311087 WKVUPNLGKXBMIS-ZIAOABFLSA-N 466.706 8.225 10 1 JKCF O=C1c2ccc(O)cc2O[C@]2(C(=O)c3ccccc3O[C@H]2c2ccc(O)c(O)c2)[C@@H]1c1ccc(F)cc1 587350769 HBALDLBTGSRHLA-IGBKUBFESA-N 498.462 5.057 10 1 JKCF Cc1cc(C(=O)O)ccc1-n1c(C)cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C 587749254 DATNLVHZHDAFRT-ZAMGYDSWSA-N 471.370 5.626 10 1 JKCF Cc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1ccc(C(=O)O)cc1 587751185 LCJURIHEZVPZED-YTEVENLXSA-N 457.343 5.318 10 1 JKCF Cc1cccc(Cn2c(C)c([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c3ccccc32)c1 587753846 JZBGSWCRXMCSKL-CRYYWNKWSA-N 477.421 6.832 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](/C=C/c2ccc(N(C)C)cc2)(c2ccc(N)cc2)N1 587755153 NBPHQHBIDYQPTG-DRSKAMAASA-N 480.425 5.728 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc(-c4c5ccccc5cc5ccccc45)n3)c2C)c1 587924298 QKDCAFGPQSWYMN-UHFFFAOYSA-N 476.670 8.913 10 1 JKCF Cc1c(F)c(Br)cc([N+](=O)[O-])c1-n1c(-c2ccc(F)cc2)cc2c1CC(C)(C)CC2=O 587943244 RTEYAODYAZUUEB-UHFFFAOYSA-N 489.316 6.557 10 1 JKCF COc1ccc(N2CCN(CCCCc3c[nH]c4ccc(OCc5ccccc5)cc34)CC2)cc1 13582421 MSSOSZCLQHFAJP-UHFFFAOYSA-N 469.629 5.900 10 1 JKCF CCOC(=O)[C@]1(C(C)=O)[C@H](c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2ccccc2OC)cc1 40898003 CFBMDECFEBMRPQ-QGYCSVRKSA-N 486.572 5.629 10 1 JKCF O=C1c2ccccc2C(=O)c2c1ccc1nc(-c3cccc(CSc4cc(F)ccc4F)c3)[nH]c21 587140939 KAJPSUKPOUFFRO-UHFFFAOYSA-N 482.511 6.576 10 1 JKCF CCNC(=O)c1ccc(-c2ccc(Cc3nc4ccc(Oc5ccc(N)cc5)cc4[nH]3)cc2)cc1F 587148017 XVYMEAKAYJBWNJ-UHFFFAOYSA-N 480.543 6.084 10 1 JKCF C[C@]1(c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](C(=O)O)N3)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587349728 QLDYFEKTOPNLND-ZBEMLQAWSA-N 485.511 5.344 10 1 JKCF Cc1cc(C(=O)O)ccc1-n1c(C)cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1C 587579945 WFVOXDZGGDVULL-SQHAQQRYSA-N 469.493 5.509 10 1 JKCF COc1cccc(NC(=S)N2N=C(c3c(O)cccc3OC)C[C@@H]2c2cccc3ccccc23)c1 1772601100 HOZCXDCHWMUXMN-XMMPIXPASA-N 483.593 6.111 10 1 JKCF CC(C)=CCCC(C)=CCc1c(O)cc(O)c(C(=O)CCc2cc(O)c(O)c(CC=C(C)C)c2)c1O 2356638968 ZCEVYOUGVBIIAG-UHFFFAOYSA-N 494.628 6.774 10 1 JKCF Cc1cc(C)n(CCCC2(C)COC(c3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)OC2)n1 29218487 YFBPVZMNXXATJU-UHFFFAOYSA-N 456.590 6.089 10 1 JKCF C/C(=C\C[C@@]12O[C@]1(CO)C(=O)c1ccccc1C2=O)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C 169312251 LNQVWGHNPYNTIE-DBHPHSBKSA-N 482.705 7.341 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(-c3cc(Cl)cc(Cl)c3)cc2O)N1 587704763 VCUCVMUPGBQBSD-SAHAZLINSA-N 481.192 6.891 10 1 JKCF Cc1ccc([C@@]2(c3cc(O)c(O)c([N+](=O)[O-])c3)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587744998 ITXUJTNEQXBGMX-ZLOXQWCVSA-N 487.325 5.042 10 1 JKCF Cc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1ccc2c(c1)OCCO2 587750888 KDHVSDAYTNGFSL-YEBMWUKDSA-N 471.370 5.391 10 1 JKCF COc1ccc(/C=C/[C@]2(c3ccc(N(C)C)cc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587752253 DNLWSYPISQGDRP-WOPBVNBQSA-N 495.436 6.154 10 1 JKCF Cc1ccc(-c2cc3c(n2-c2cc4cnccc4c(Br)n2)CC(C)(C)CC3=O)cc1 587940071 IXBKBJNDLJBJRA-UHFFFAOYSA-N 460.375 6.314 10 1 JKCF CO[C@@H]1Cc2cccc(c2)Oc2c(O)cccc2CCc2ccc(cc2)Oc2cc1cc(O)c2O 14587002 FMXHHHCREWAZNN-AREMUKBSSA-N 470.521 6.417 10 1 JKCF biogenic,in-vitro CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)C(=O)C1=O 27656575 VPDIBJPZUOSJAQ-VXNPDHBKSA-N 470.694 5.499 10 1 JKCF CC(C)=CCC/C(C)=C/Cc1c([C@@H]2CC(=O)c3c(cc4c(c3O)C=CC(C)(C)O4)O2)ccc(O)c1O 43207925 NWOAUZRIIYJJIS-AVQBUJNVSA-N 490.596 6.929 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cc(OC(F)(F)F)c(Cl)cc3[nH]1)[C@@H]1CC=C[C@@H]21 587272457 TWZFVPMFXSNMNM-CLUVUEOHSA-N 464.831 6.158 10 1 JKCF COc1cccc(-c2cc(-c3ccc4c(c3)[C@@H]3C=CC[C@@H]3[C@H](C(=O)O)N4)nc3c2oc2ccccc23)c1 587362787 KEKFGESEEAOJOA-HNMNOHOESA-N 488.543 6.862 10 1 JKCF Cc1cc(C=O)c(C)n1-c1cccc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587578918 SIKJXLFZCQIMFN-LBNVMWSVSA-N 453.494 5.489 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)(c2ccc(N3CCOCC3)cc2)N1 587773578 KCYPLXSBTZBWMZ-HFJWLAOPSA-N 481.409 5.251 10 1 JKCF O=C(c1ccccc1)c1cc(Cl)ccc1NC[C@@H](O)COc1cccc2[nH]c3ccccc3c12 1857745568 DUAJVUZPJOFVCI-HXUWFJFHSA-N 470.956 6.057 10 1 JKCF CCOP(=O)(CCCCCCCCCCn1nnc2c1C(=O)c1ccccc1C2=O)OCC 1857769731 SAHYQXDVMFEBRT-UHFFFAOYSA-N 475.526 5.440 10 1 JKCF O=C(COc1ccccc1)N[C@@H](c1ccccc1Cl)c1cc(Br)c2cccnc2c1O 40406962 RSVOLQXJMABCEQ-QFIPXVFZSA-N 497.776 5.641 10 1 JKCF C[C@@H](CNc1ncnc2c1nc(-c1ccc(N3CCCC3)cc1)n2C[C@@H]1CCCO1)c1ccccc1 82188040 JSSKGJKUUIKMEK-OFVILXPXSA-N 482.632 5.488 10 1 JKCF CN1C(=O)/C(=C/N2N=C(c3ccc4ccccc4c3)C[C@H]2c2ccc(Cl)cc2)SC1=S 299833975 SICKZOLXXYUSJZ-ODLJZMMESA-N 464.015 5.976 10 1 JKCF CCN1CCN(c2ccc([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c(Cl)c2)CC1 587700545 ZEUSCVNRKVADOL-FPTDNZKUSA-N 466.826 5.007 10 1 JKCF CCN(CC)c1ccc([C@@]2(c3ccccc3)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587739477 HGLKGBFCFXZTKZ-WXTAPIANSA-N 467.426 6.261 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(OCc3ccccc3)cc2O)N1 587803797 XZEAMLAZKVIERN-OWJWWREXSA-N 456.355 5.671 10 1 JKCF COc1cc2c(cc1OC)[C@]1(C[C@@H](C)Cc3c1cc(C)n3-c1cccc(Cl)c1)N(C)[C@H](C)C2 962622095 JBJCSRMMQQGWAY-IYFHLELXSA-N 465.037 6.159 10 1 JKCF Cc1cc2c(n1-c1ccc(C(C)C)cc1)CC(C)(C)C[C@]21N[C@H](C(=O)O)Cc2cccc(F)c21 962891237 CXKXBGHCCURMHZ-OUTSHDOLSA-N 460.593 5.863 10 1 JKCF COc1ccc(NC(=S)N2N=C(c3ccc4ccccc4c3O)C[C@H]2c2cccc(OC)c2)cc1 1857595542 DHTVTPBUORYDTP-SANMLTNESA-N 483.593 6.111 10 1 JKCF Cc1cc(-c2nc3cc(Oc4ccc(N)cc4)ccc3[nH]2)c2c(C)nn(Cc3ccccc3Cl)c2n1 587061089 JIZZPMHYSSSHLL-UHFFFAOYSA-N 494.986 6.668 10 1 JKCF Nc1ccc(Oc2ccc3nc(/C=C(\CCc4ccc(Cl)cc4)c4ccccc4)[nH]c3c2)cc1 587069016 AZWZNCNILRVIDB-RELWKKBWSA-N 465.984 7.764 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3ccc(Sc4ccccc4)cc3[nH]1)[C@@H]1CC=C[C@H]21 587277472 WSZICEZFMBGOQL-DFIYOIEZSA-N 454.555 6.757 10 1 JKCF COC(=O)c1ccc(Oc2ccc3nc([C@@H]4Nc5c(C)cc([N+](=O)[O-])cc5[C@@H]5C=CC[C@H]54)[nH]c3c2)cc1 587277638 ZKLZUAXPXFCEGJ-IPVFLDMMSA-N 496.523 6.185 10 1 JKCF Cc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)n1-c1ccc(C(C)C)cc1 587578927 SJUNSGZALWSTBD-UHSQPCAPSA-N 453.538 6.626 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc(Cc4cccc(C(F)(F)F)c4)n3)c2C)c1 587924042 ALFHWMVTVCGPSA-UHFFFAOYSA-N 458.574 7.549 10 1 JKCF O=C(O)CCc1ccc(-c2ccccc2)n1-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl 587939687 DTKWULMKTSICRI-UHFFFAOYSA-N 463.575 7.429 10 1 JKCF Cc1cc(/C=C2\SC(=S)N(CCCCCCCC(=O)O)C2=O)c(C)n1-c1ccccc1 13586620 SNPWWOXJWKEJGB-PGMHBOJBSA-N 456.633 5.721 10 1 JKCF COC(=O)c1ccc2nc(C[C@@H]3C[C@H](C(C)C)[C@H](CNCc4ccccc4O)C=C3C)[nH]c2c1 2356286851 SBUMKNRYCRABRJ-RJGXRXQPSA-N 461.606 5.242 10 1 JKCF CC(C)=CCc1cc([C@@H]2CC(=O)c3c(O)c(CC=C(C)C)c4c(c3O2)C=CC(C)(C)O4)cc(O)c1O 14557614 ZXOMCEYZUCIRAM-DEOSSOPVSA-N 490.596 6.712 10 1 JKCF biogenic C/C(=C\C[C@]12O[C@]1(CO)C(=O)c1ccccc1C2=O)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C 169312252 LNQVWGHNPYNTIE-NWMPANKLSA-N 482.705 7.341 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1c(O)cc(O)cc1Oc1ccc3ccccc3c12 587839772 GQSDNVDRRHREPZ-NRRJATNASA-N 492.344 6.084 10 1 JKCF Cc1ccc([C@H]2NC(c3ccc4c(c3)OCO4)=C[C@H](c3cc(Br)ccc3O)N2)cc1 2933904 LTFYIDNLJLRFPM-YKSBVNFPSA-N 465.347 5.166 10 1 JKCF COc1cccc(CN2CCC[C@@H](c3nc(-c4ccncc4)ncc3-c3ccccc3)C2)c1O 20598460 KIPQVXSHESCJAB-JOCHJYFZSA-N 452.558 5.299 10 1 JKCF C/C(=C/C[C@@]12O[C@@]1(C)C(=O)c1ccccc1C2=O)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C 100084129 KUTXFBIHPWIDJQ-PIHVSYTQSA-N 466.706 8.369 10 1 JKCF endogenous,in-man Cc1cnc(SC[C@@]2(c3cccs3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)s1 587371366 CFOPSZNHENTVNQ-QPPBQGQZSA-N 483.611 6.404 10 1 JKCF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@]2(C)c1ccc(O)c(CN2CCCC2)c1 963903571 AULMGHYKCILDGE-RNWIMVQKSA-N 494.632 5.196 10 1 JKCF COc1ccc2nc(-c3ccc(-n4c(C)ccc4-c4cc(OC)c(OC)c(OC)c4)cc3)sc2c1 96933012 KBVUXFIMBYPFJH-UHFFFAOYSA-N 486.593 6.764 10 1 JKCF O=Cc1ccc(-c2ccc(C3=S=C([C@@H]4CC(=O)c5ccc6c(c5O4)CCCC6)C=C3)s2)s1 587532066 OMOVHYVBSICTAC-FQEVSTJZSA-N 476.644 6.198 10 1 JKCF Cc1[nH]c(N=Nc2cccc(C(=O)O)c2)c(C)c1[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587590486 SKWWFRWFMSQINB-FIPFOOKPSA-N 497.507 6.328 10 1 JKCF O=C(O)CCc1ccc(-c2cccs2)n1-c1ccc(F)c(C(=O)OCc2ccccc2)c1F 587943474 DJQOPDGHIJWHJE-UHFFFAOYSA-N 467.493 5.858 10 1 JKCF CC[N+]1=C(C=C2SC=CN2Cc2ccccc2)S/C(=C2/Sc3ccc(OC)cc3N2C)C1=O 1857536195 IZQXZCKHBAXTQF-WJTDDFOZSA-N 494.687 5.672 10 1 JKCF CCO/C(O)=C1\C(COCCN=[N+]=[N-])=NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl 29413148 LYTVPPSGJGMYSQ-TXCMAPRMSA-N 469.325 5.112 10 1 JKCF CCN(Cc1ccccc1)c1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587741574 ODTWOYLVFIZKBF-GKVSMKOHSA-N 453.399 6.238 10 1 JKCF CNc1cccc2c1C(=O)c1ccccc1[C@]21N[C@H](C)Cc2ccc(F)c(Br)c21 587744332 RTLKCGXZROCTJT-OZAJXLCCSA-N 451.339 5.000 10 1 JKCF Cc1ccc2[nH]c(-c3ccc(-c4nc(-c5cc(C)n(-c6ccccc6F)c5C)cs4)cc3)nc2c1 587922007 GKUBEMZRABZHLB-UHFFFAOYSA-N 478.596 7.875 10 1 JKCF CCN(CC)c1ccc(CN2CCC(c3ccc(OC(C)C)c(NC(=O)c4ccccc4)c3)CC2)cc1 96285578 FLPXKMIPOMYING-UHFFFAOYSA-N 499.699 6.952 10 1 JKCF O=C(CCCCCNC(=O)c1ccccc1Br)/N=N\c1c(O)[nH]c2ccccc12 102560842 OCGQFULLLOHETK-QPLCGJKRSA-N 457.328 5.237 10 1 JKCF CC1(C)CC[C@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)C[C@H](N=[N+]=[N-])C(=O)C(C)(C)[C@@H]6CC[C@]54C)[C@H]2[C@H]1OC3 136488699 NSDIZOKTWQNDPO-PFZGRIPDSA-N 481.725 7.735 10 1 JKCF Cc1cnc(SC[C@]2(c3cccs3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)s1 587615344 WEQYIRVJKJYYIG-WMZHIEFXSA-N 467.593 5.868 10 1 JKCF Cc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1cccc(C(F)(F)F)c1 587716780 WFWVRWAOMNTJMF-IPQOISQHSA-N 481.331 6.638 10 1 JKCF Cc1cc(-c2csc(-c3ccc(Oc4cccc(N(C)C)c4)cc3)n2)c(C)n1-c1ccccc1F 587922933 ZHLWKYOTGBTGFW-UHFFFAOYSA-N 483.612 7.882 10 1 JKCF O=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1Cc1nc2ccccc2n1Cc1cccc(F)c1 587945370 NOKDVICQVSNYEL-UHFFFAOYSA-N 487.962 6.411 10 1 JKCF COc1cccc(NC(=S)N2N=C(c3ccc4ccccc4c3O)C[C@@H]2c2ccccc2OC)c1 1857605118 CDLOQMXOKWBPPT-RUZDIDTESA-N 483.593 6.111 10 1 JKCF CCN(CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2ccc(C)cc2)c1O 28015070 DUQGYHRNLOLHFJ-UHFFFAOYSA-N 461.993 6.393 10 1 JKCF Oc1ccccc1CNCCCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2 95562024 KSFLJDVWZWUKRC-UHFFFAOYSA-N 480.096 7.405 10 1 JKCF O=C(COc1ccccc1)/N=N/c1c(O)[nH]c2c(Br)cc(Br)cc12 103960766 ASTQJLPWKPKZFD-QZQOTICOSA-N 453.090 5.088 10 1 JKCF Cc1cc(-c2nc3c4c(ccc3[nH]2)C(=O)c2ccccc2C4=O)ccc1-c1ccc(C(=O)O)cc1 586878982 GHBKHILZYIFGEW-UHFFFAOYSA-N 458.473 5.679 10 1 JKCF Cc1ccc2c3c(cc(-c4ccc5c(c4)[C@@H]4C=CC[C@@H]4[C@@H](C(=O)O)N5)nc13)-c1ccccc1C2=O 587095984 DVSCOPSAHRZVOP-WCZIJOHHSA-N 458.517 5.960 10 1 JKCF COc1cccc2cc3c(nc12)[C@@](CC(=O)c1ccccc1OC(C)C)(c1cc(C)ccc1O)NCC3 963032306 HSSZLMFSEFEIFD-WJOKGBTCSA-N 496.607 5.707 10 1 JKCF C[C@H](CO)NC(=O)CCC/C=C\C/C=C\CCOc1cccc(C(C)(C)CCCCN=[N+]=[N-])c1 28875833 MDXFMWMSCNORCG-YUZOCMECSA-N 470.658 6.384 10 1 JKCF Oc1c(-c2nnc(SCc3ccccc3)o2)sc2nnc(-c3ccccc3)c(-c3ccccc3)c12 98082248 GPXNNIHVMJQXGD-UHFFFAOYSA-N 494.601 7.073 10 1 JKCF Oc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1CNc1ccc(Br)cc1F 103215237 DBORYSRYIYJFKN-UHFFFAOYSA-N 472.745 6.851 10 1 JKCF Cc1cc(-c2nc3c4c(ccc3[nH]2)C(=O)c2ccccc2C4=O)ccc1-c1ccc(C(=O)O)c(F)c1 587145508 XXNLWFDBINBCGK-UHFFFAOYSA-N 476.463 5.818 10 1 JKCF CCCc1c(O)ccc2c1O[C@H](c1cc(C)n(-c3ccc(Br)cc3F)c1C)CC2=O 587469004 ZPFCMYOPGJXZRW-QHCPKHFHSA-N 472.354 6.360 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3cc(Cl)cc(Cl)c3)cc2O)N1 587704817 WDSQHILDGXNUFE-KPWVOAKYSA-N 481.192 6.891 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(-c3ccccc3C(F)(F)F)c2O)N1 587712677 QGSHQETZXFETNQ-LAJNKCICSA-N 480.299 6.603 10 1 JKCF COc1cccc2c3c(cnc12)CCN[C@@H]3c1ccc(OCc2cccc(C(F)(F)F)c2)cc1O 963056741 MFJKGUJXRLBCTL-AREMUKBSSA-N 480.486 5.782 10 1 JKCF Cc1cccc(-n2c(C)cc([C@@H]3N[C@@H](C(=O)O)Cc4ccc(Cl)c(C(F)(F)F)c43)c2C)c1 963178240 KOVUDAAWLKIIJB-KNQAVFIVSA-N 462.899 5.763 10 1 JKCF CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1 26837661 YATPAAKZLGAPEK-UHFFFAOYSA-N 450.520 5.582 10 1 JKCF COc1ccc(C(OCCNCc2ccccc2O)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1 40914725 ANIYXLFRLIXJHK-UHFFFAOYSA-N 499.607 5.516 10 1 JKCF CC1=C(C(=O)Nc2ccc(C)cc2)[C@@H](c2ccc(O)cc2O)NC(SCc2ccccc2)=N1 49053342 HGHKZQFWOAHCDL-XMMPIXPASA-N 459.571 5.253 10 1 JKCF COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2/C=C2\SC(=S)N(C)C2=O)cc1 299835440 VZLLYAKKKQAAQB-IQDKPADRSA-N 459.596 5.331 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@](/C=C/c2ccc(N(C)C)cc2)(c2ccc(N)cc2)N1 587755156 NBPHQHBIDYQPTG-LVUJMWSFSA-N 480.425 5.728 10 1 JKCF CCOC(=O)c1ccc(N[C@H](c2ccc(C(F)(F)F)cc2)c2ccc3cccnc3c2O)cc1 653780739 CCRBUKHMSWAQPU-JOCHJYFZSA-N 466.459 6.337 10 1 JKCF CC(C)N1CCC2(CC1)N=C(c1ccc(Cl)cc1)C[C@H](c1cc(Br)ccc1O)N2 2936709 COPKFMODDKGUSB-OAQYLSRUSA-N 476.846 5.532 10 1 JKCF COc1cc(O)c(O)cc1-c1oc2cc3c(c(O)c2c(=O)c1CC=C(C)C)C=CC(C)(C)O3 238775435 ZCRQCIPMKPVVBF-UHFFFAOYSA-N 450.487 5.278 10 1 JKCF O=C(N=Nc1c(O)[nH]c2ccccc12)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1 299813389 MONVHZGSTTUKII-UHFFFAOYSA-N 454.895 5.252 10 1 JKCF O=C1c2ccccc2-c2cc(-c3ccc4c(c3)[C@@H]3C=CC[C@H]3[C@H](C(=O)O)N4)nc3ccc(O)c1c23 586989344 FSSUUSUKGPKEFL-NQGZKBNKSA-N 460.489 5.357 10 1 JKCF Cc1cnc(SC[C@]2(c3ccc(Cl)cc3)N[C@H](C)Cc3cc(Br)c(F)cc32)s1 587857251 ZDJVESZZCBXIJV-XUSGNXJCSA-N 497.886 6.577 10 1 JKCF O=C(O)c1cccc2c1oc1ccc(-c3csc(-c4ccc(N5CCCCC5)cc4)n3)cc12 64521429 SWMIHBFCUYUTFG-UHFFFAOYSA-N 454.551 7.065 10 1 JKCF CCOC(=O)[C@]1(N)[C@H]2C[C@H](c3cccc(Nc4ccc(N)cc4)c3)[C@H](C2)[C@@H]1Sc1ccccc1 169308346 ABIZFOLNWICUKV-ZVIGXPOOSA-N 473.642 5.557 10 1 JKCF Cc1c(O)c(O)cc2c1C(=O)C[C@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@@H](C)C(=O)[C@@H](O)[C@]3(C)CC[C@]12C 238743630 XIOMLVAPKXPLRW-VUTOXQPKSA-N 454.607 5.059 10 1 JKCF Cc1c(OCc2ccccc2)ccc([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c1O 587804424 ZLMZKCUHRPKPAT-BZQUYTCOSA-N 470.382 5.979 10 1 JKCF COc1c(O)cc(O)c2c1OC(c1ccccc1)=C[C@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 587838518 NQIBWDMYIMYRMN-ZJWNCGCPSA-N 498.348 5.219 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc(-c4ccccc4S(=O)(=O)N(C)C)n3)c2C)c1 587924403 WVSIXOBQKFVKQY-UHFFFAOYSA-N 483.684 5.857 10 1 JKCF CC(C)(C)n1cc([C@]2(c3ccc4ccccc4c3O)NCCc3cc(-c4ccccc4)ccc32)cn1 962668288 POFRMDIITMRKNI-YTTGMZPUSA-N 473.620 6.602 10 1 JKCF CN(C)c1ccc([C@@H]2C=C(n3cc(-c4ccccc4)nc3-c3ccccc3)NC(=S)N2)cc1 1772574885 CVMRBGSPOKTRDF-QHCPKHFHSA-N 451.599 5.301 10 1 JKCF COc1ccccc1NC(=S)N1N=C(c2c(O)cccc2OC)C[C@@H]1c1cccc2ccccc12 1772584319 FRSAKWNVWPDPHD-HSZRJFAPSA-N 483.593 6.111 10 1 JKCF COC(=O)[C@@H](C)c1ccc(-c2ccc(NCc3cc(CN(C)C)cc(OC)c3O)cc2)c(F)c1 1911573705 FRWDWHTXBIZKAL-KRWDZBQOSA-N 466.553 5.157 10 1 JKCF Cc1cc2cc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)ccc2nc1N(C)CCN(C)C 13671946 WUGRGIDZNOOKOK-KPKJPENVSA-N 472.511 5.092 10 1 JKCF CCOC(=O)[C@@]1(C(C)=O)[C@@H](c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2cccc(OC)c2)cc1 40403104 MOQAWLMPEZTUFL-FEHYVKGCSA-N 486.572 5.629 10 1 JKCF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1/N=N/Cc1c(C)[nH]c2ccccc12 169691886 LYOXQQAXIILXOK-SHHOIMCASA-N 479.518 5.478 10 1 JKCF O=C1Nc2ccc(-c3csc(-c4ccccc4)n3)cc2/C1=C/c1ccc(N2CCOCC2)cc1 214141070 HYDNRVQDDNAILS-JLPGSUDCSA-N 465.578 5.806 10 1 JKCF CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CC[C@@]12O[C@]1(C)C(=O)c1ccccc1C2=O 253635244 SIMSLAZXHHEKKY-VTFHHDFXSA-N 468.722 8.449 10 1 JKCF CC(=O)c1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccc(C(=O)O)cc4)cc3)SC2=S)cc1 473160717 ZDVCHWDFCBELHT-UCQKPKSFSA-N 489.574 5.572 10 1 JKCF CCCc1c(O)ccc2c1O[C@@H](c1c(C)n(C)c3cc(Br)c(OC)cc13)CC2=O 587461024 VWOUCKRINNWQGA-OAQYLSRUSA-N 458.352 5.622 10 1 JKCF Cc1cc(O)c([C@@]2(c3ccccc3Cl)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1Cl 587692085 JOMOIJJPTSAOTF-NPMABZOXSA-N 495.219 6.735 10 1 JKCF O=C(O)c1ccc(N[C@@H](c2ccc3ccccc3c2O)c2c(F)cc(Br)cc2F)cc1 653805041 WXTOQNUFOOGRGH-QFIPXVFZSA-N 484.296 6.486 10 1 JKCF CCNc1ccc(NCC)c2c1C(=O)c1ccccc1[C@]21c2cc(OC)c(OC)cc2C[C@@H](C)N1C 962637971 OKWCXLZDZNUOAR-JJCDCTGGSA-N 485.628 5.280 10 1 JKCF CCC[C@@]12C[C@@H](O[C@H](C)[C@H]1O)c1cc(Cl)c3c(c1N2)C(=O)c1ccc2cc(C)ccc2c1C3=O 2356555015 FZQRJKWDBLIHPW-HSIRZYSNSA-N 475.972 5.752 10 1 JKCF O=C(COc1ccc(Cl)cc1)N[C@@H](c1ccccc1)c1cc(Cl)c2cccnc2c1O 40933241 CSPPRPSFEHIVJS-QFIPXVFZSA-N 453.325 5.532 10 1 JKCF COc1c(C)c2c(c(O)c1C/C=C(\C)CCc1nc3ccc(Oc4ccc(N)cc4)cc3[nH]1)C(=O)OC2 586916010 UGUDERIRVKJNFK-AYSLTRBKSA-N 499.567 5.752 10 1 JKCF CC(=O)c1cccc(-n2c(C)cc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2C)c1 587574452 AXYSCWDVTFKDMQ-NAKRPHOHSA-N 453.494 5.705 10 1 JKCF COc1ccc([N+](=O)[O-])cc1-n1c(C)cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1C 587747477 OBPXWRKRQAPRQM-SFDCACGMSA-N 488.357 5.536 10 1 JKCF Cc1ccc(-c2cc3c(n2-c2cc(OC(C)C)c(Cl)cc2Cl)CC(C)(C)CC3=O)cc1 587943205 QCDBCISJPYGPKQ-UHFFFAOYSA-N 456.413 7.702 10 1 JKCF COc1ccc(C2=NN(C(C)=O)[C@H](c3ccc(N4CCC(Cc5ccccc5)CC4)cc3)C2)cc1OC 1857595055 IXJVMRAZMGPUJK-LJAQVGFWSA-N 497.639 5.861 10 1 JKCF COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(Br)cccc12 26844062 ODNOWOQJSNCNPJ-UHFFFAOYSA-N 472.364 5.274 10 1 JKCF CNc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(Br)ccc12 29469562 GQRLSRLRIKCRIG-UHFFFAOYSA-N 471.380 5.307 10 1 JKCF CCN(CC)c1ccc([C@@]2(c3ccccc3)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587743106 VFXNYSYDTAGIAM-WXTAPIANSA-N 467.426 6.261 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccc3ccccc3c1Oc1cc(O)cc(O)c12 587840346 IOIJPONUTVITEL-ZBSNKRKSSA-N 492.344 6.084 10 1 JKCF CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)cc(-c2ccc(SC)cc2)c1O 28009126 ZPSYCPDUMSLONK-UHFFFAOYSA-N 478.061 7.568 10 1 JKCF COc1cc([C@@H]2CC(c3c(O)ccc4ccccc34)=NN2c2ccccc2)cc(OC)c1OC 28527313 GXQCCCASGJMQNQ-QHCPKHFHSA-N 454.526 5.927 10 1 JKCF CCN(CC)CCC[C@H](C)Nc1nc(Nc2ccc(O)c(CN(CC)CC)c2)c2ccccc2n1 28772063 VHNWXUKKUGIMRY-NRFANRHFSA-N 478.685 5.843 10 1 JKCF CCOc1ccc(C(=O)O)cc1-n1c(C)ccc1-c1cc(Cl)ccc1OCc1ccccc1 28818976 FLACNBHIDLYXTK-UHFFFAOYSA-N 461.945 6.782 10 1 JKCF CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@](C)(F)/C=C/[C@]12O[C@@]1(C)C(=O)c1ccccc1C2=O 40662266 UGWHWCYPGVOKBI-DFICNWPGSA-N 484.696 8.317 10 1 JKCF CCOC(=O)[C@@]1(C(C)=O)[C@@H](c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2cccc(Cl)c2)cc1 40901078 NRZUAXNNERDDPX-MHEMTQTFSA-N 490.991 6.274 10 1 JKCF Cc1cc2c(n1-c1cccc(C(F)(F)F)c1)CCc1c-2nc2ccc(O)c3c2c1-c1ccccc1C3=O 586985994 JKWJNEODRXBYKY-UHFFFAOYSA-N 496.488 7.035 10 1 JKCF Nc1ccc(Oc2ccc3[nH]c(-c4ccc(Cn5cc([N+](=O)[O-])c(C(F)(F)F)n5)cc4)nc3c2)cc1 587119047 UQQSXVULLATYTL-UHFFFAOYSA-N 494.433 5.776 10 1 JKCF Nc1ccc(Oc2ccc3nc(-c4sccc4S(=O)(=O)Nc4ccc(F)cc4)[nH]c3c2)cc1 587167270 KPEYHLNZYBRPQR-UHFFFAOYSA-N 480.546 5.606 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cc(Br)cc([N+](=O)[O-])c3[nH]1)[C@H]1CC=C[C@@H]21 587272464 TXYAYXKUGWSILC-VBHSOAQHSA-N 470.283 5.277 10 1 JKCF Cc1ccc([C@@H]2CN(C)C3(C(=O)c4ccccc4C3=O)[C@]23CCc2c([nH]c4ccccc24)C3=O)cc1 40899438 XPRDZZIARXGMBZ-QABMSTFYSA-N 474.560 5.139 10 1 JKCF O=C(c1ccc(-c2cccc3c2CCNC3)s1)N1N=C(c2cccnc2)C[C@@H]1c1c(O)cccc1F 71341131 PWROUUBRSWTXND-HSZRJFAPSA-N 498.583 5.292 10 1 JKCF CCN(CC)c1ccc([C@@H]2[C@@H]3CCCC[C@@]3(O)CCN2C(=O)C=Cc2ccc(OC)cc2)cc1 2356532673 SZGUWLDVMTURRF-WIIGKZCBSA-N 462.634 5.450 10 1 JKCF Clc1ccc(CNc2ncnc3c2nc(-c2ccc(N4CCCC4)cc2)n3C[C@H]2CCCO2)cc1 82184943 ZWAREGIZTVOFPE-HSZRJFAPSA-N 489.023 5.538 10 1 JKCF O=S(=O)(c1ccc2nc([C@H]3Nc4ccc(Cl)cc4[C@H]4C=CC[C@H]43)[nH]c2c1)C(F)(F)F 587078139 IOJJKXIEDAEBOV-JCGVRSQUSA-N 453.873 5.336 10 1 JKCF Cc1ccc(-c2cc(-c3nc4ccc5c(c4[nH]3)C(=O)c3ccccc3C5=O)c3cccc(Cl)c3n2)o1 587082744 DXPUDVQRUQLTCB-UHFFFAOYSA-N 489.918 6.775 10 1 JKCF CCCc1c(O)ccc2c1O[C@@H](c1cc(C)n(-c3cc(C(F)(F)F)ccc3Cl)c1C)CC2=O 587464720 WRBIVYHVLRGRLW-HSZRJFAPSA-N 477.910 7.131 10 1 JKCF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)c2cc(CC)ccc2O[C@H]1c1ccc(O)c(O)c1 587487087 YPCQHTLHVSSJCX-NSOVKSMOSA-N 474.509 5.039 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc([C@H](C)CN(C)C(=O)c4ccccc4)n3)c2C)c1 587924391 WGYKSVZVTWQQJO-GOSISDBHSA-N 475.683 6.815 10 1 JKCF NC(=O)c1ccc(N=Nc2c(-c3ccccc3)nn(-c3nc(-c4ccccc4)cs3)c2O)cc1 617978373 PJWKPUKKXQNYPJ-UHFFFAOYSA-N 466.526 5.883 10 1 JKCF CCN(CC)Cc1cc(Nc2c3ccccc3nc3c2[nH]c2ccccc23)cc(CN(CC)CC)c1O 1635285 MZKJUDRHSDIMIV-UHFFFAOYSA-N 495.671 7.002 10 1 JKCF COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc([N+](=O)[O-])cc2nc2c(C)c(C)ccc12 5008976 OZVMFMRJWGEXCQ-UHFFFAOYSA-N 466.519 5.037 10 1 JKCF CCCCCCN(C1=NC(=O)/C(=C/c2ccc(CC)o2)S1)S(=O)(=O)c1ccc(C)cc1 28888590 FZLDIGWTWMVACT-PGMHBOJBSA-N 460.621 5.392 10 1 JKCF Nc1ccc(CCCCN2[C@@H]3CC[C@@H]2CC(OC(c2ccc(F)cc2)c2ccc(F)cc2)C3)cc1 100900604 SHGBXYCHZGQKIJ-VSGBNLITSA-N 476.611 6.671 10 1 JKCF COc1cc2c(cc1OC)[C@@H](C1=S=C(c3ccc(-c4ccc(C=O)s4)s3)C=C1)N(C)[C@H](C)C2 962633122 STWKYYZTKFCNCJ-WZQKQDCOSA-N 495.691 5.920 10 1 JKCF CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])s1 1857550835 MDCNRZKGLHRCHQ-UNOMPAQXSA-N 461.499 5.444 10 1 JKCF Oc1ccc(C=Cc2cc(O)cc3c2[C@H](c2ccc(O)c(O)c2)[C@@H](c2ccc(O)cc2)O3)cc1 2356680366 FWNQHARNXFOCMU-WUFINQPMSA-N 454.478 5.651 10 1 JKCF CCCCO[C@H]1C[C@H](C(=O)NCc2ccc(N)cc2)N(C(=O)c2ccc(C3CCCCC3)cc2)C1 4229535 JURXIPBHQGNWKW-RRPNLBNLSA-N 477.649 5.033 10 1 JKCF Cc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1cccc(Br)c1 587680952 PFXWKWCEVPDEHV-IPQOISQHSA-N 492.230 6.382 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](/C=C/c2ccc(N(C)C)cc2)(c2ccccc2)N1 587752557 DQTZRESGUOPGLQ-JTINFTGYSA-N 465.410 6.145 10 1 JKCF COc1cc(O)c2c(c1)O[C@H](c1ccccc1)C[C@]21N[C@H](C)Cc2ccc(F)c(Br)c21 587830837 FXENEINYIPRTSZ-IVQABGBRSA-N 484.365 5.604 10 1 JKCF Cc1cc2c(n1-c1cccc(C(F)(F)F)c1)CCc1c-2nc2cccc3c2c1-c1ccccc1C3=O 587104032 QARRAFMCWDCSRD-UHFFFAOYSA-N 480.489 7.330 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@H](c3ccc(O)cc3)Oc3cc(O)cc(O)c32)N1 587835024 TXYMMWOGWSARSK-LXKWVVGXSA-N 486.337 5.007 10 1 JKCF CC(C)(c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccccn2)cc1)c1cnco1 653630348 SPRASFZFZZBKLY-UHFFFAOYSA-N 481.961 5.081 10 1 JKCF CCCc1ccc(-n2c(C)cc([C@@H]3c4ccccc4C[C@]4(C5CCC5)C(=O)NC(=O)N34)c2C)cc1 962624573 AECDHKNAEORANE-FIBWVYCGSA-N 467.613 5.783 10 1 JKCF CCCCOc1ccccc1-c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccccc3c2N)cn1 201508861 KZEXIMMPKZPDLZ-ZQHSETAFSA-N 476.558 6.325 10 1 JKCF Nc1ccc(Oc2ccc3nc([C@@H]4C[C@@H]5CCCC[C@@H]5N4S(=O)(=O)c4ccccc4)[nH]c3c2)cc1 586958239 HBVPPVBWZOLPDO-ATANMQQVSA-N 488.613 5.632 10 1 JKCF COc1cc2c3c(c1)O[C@@H](c1cc(C)n(-c4ccc(Cl)c(C(F)(F)F)c4)c1C)[C@@H](C2)C3=O 587418104 AOVDQYJJMXASTG-SBUREZEXSA-N 461.867 6.264 10 1 JKCF CC(=O)c1ccc2c(c1)[C@@H](c1cccc(C(C)(C)C)c1O)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962623464 LCJYLOWZDSXIHO-FCHUYYIVSA-N 467.562 5.228 10 1 JKCF C[C@H]1C[C@]2(NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)c2c(O)c(Cl)cc(F)c21 963831766 JDWCVTANHMVGIN-QZXCRCNTSA-N 462.952 6.142 10 1 JKCF O=C(O)c1cc2cc(O)c(O)cc2c(C(=O)c2ccc(Sc3ccc(Cl)cc3)c(F)c2)n1 13490169 DOXJBTSVEUIBLG-UHFFFAOYSA-N 469.877 5.519 10 1 JKCF Cc1cc(S[C@@H]2C(=O)C[C@](CCc3ccc(N)cc3)(CC(C)C)OC2=O)c(C(C)(C)C)cc1CO 169684845 TZRNUGZQSVMZOU-UHSQPCAPSA-N 497.701 5.761 10 1 JKCF CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)C[C@H](F)[C@]12O[C@@]1(C)C(=O)c1ccccc1C2=O 253635235 WTGQWLUSXMCIFY-FDHUMFQMSA-N 486.712 8.397 10 1 JKCF CCCc1ccc(/C=C2\SC(=S)N([C@H](Cc3c[nH]c4ccccc34)C(=O)O)C2=O)cc1 1772649186 ZBKDFEFTUXBZKD-COVVZGLNSA-N 450.585 5.018 10 1 JKCF Oc1cc(O)cc(C=Cc2ccc3c(c2)O[C@@H](c2cc(O)cc(O)c2)[C@@H](c2ccc(O)c(O)c2)O3)c1 2356773961 NKUZVJOKTLLGKC-IZLXSDGUSA-N 486.476 5.344 10 1 JKCF c1ccc(OCCCCNc2ccnc3ccccc23)c(Nc2c3ccccc3nc3ccccc23)c1 32130655 GSILVIRHZQJUGG-UHFFFAOYSA-N 484.603 7.951 10 1 JKCF COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)[C@H]4C(=O)C(=O)c5c(cc(O)c(O)c5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1 34587807 AXPMRAIDBKMLIQ-SUTDLXDASA-N 496.644 5.631 10 1 JKCF COC(=O)c1c(O)c(O)c(C/C=C(\C)CCC=C(C)C)c2oc3c(c12)COc1cc(O)ccc1-3 85996577 HEOXCFPTWPWVSG-OVCLIPMQSA-N 464.514 6.131 10 1 JKCF biogenic,in-vitro Cc1c([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc2n1Cc1ccc(Cl)cc1 587549672 SLXBRHIUCAZKOI-BHBYDHKZSA-N 495.962 7.060 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc(-c4ccccc4Br)n3)c2C)c1 587924191 KUSQUJJKAZDRST-UHFFFAOYSA-N 455.446 7.369 10 1 JKCF C/C(=C\[C@H](O)[C@]12O[C@@]1(C)C(=O)c1ccccc1C2=O)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C 40662235 ZOTFPQWWPINASM-RWYHSGSLSA-N 482.705 7.340 10 1 JKCF CCOC(=O)[C@]1(C(C)=O)[C@@H](c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2ccc(Cl)cc2)cc1 40913958 CVYCCFZKPBKKNB-DUMVHPQHSA-N 490.991 6.274 10 1 JKCF O=C(O)c1cccc(-c2ccc(/C=C3\SC(=S)N(c4cccc(C(F)(F)F)c4)C3=O)[nH]2)c1F 66100427 VTFHCAMFNLXGDB-YVLHZVERSA-N 492.475 5.944 10 1 JKCF Cc1cc(Cl)ccc1OCCCC(=O)/N=N/c1c(O)[nH]c2ccc(Br)cc12 103969867 UJDBNUBQEKYLNK-WCWDXBQESA-N 450.720 6.067 10 1 JKCF COc1cc2c3c(c1)O[C@@H](c1cc(C)n(-c4cc(C(F)(F)F)ccc4Cl)c1C)[C@@H](C2)C3=O 587420161 IQNYXUWNYLHDLV-SBUREZEXSA-N 461.867 6.264 10 1 JKCF COc1cc2c3c(c1)O[C@@]1(CCCc4c1cc(C)n4-c1cccc(C(F)(F)F)c1)[C@@H](C2)C3=O 587420407 GGCXHAOIJTYBSC-NBGIEHNGSA-N 453.460 5.792 10 1 JKCF Cc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1ccccc1Br 587676492 DWNUOTLBKZIIOF-AMXDTQDGSA-N 492.230 6.382 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccc(Cl)cc1Oc1cc(O)cc(O)c12 587703399 YGYXWXSCDOXGAD-MGUXCZDKSA-N 476.729 5.585 10 1 JKCF Cc1ccc(-c2cc(F)ccc2OCc2ccc(F)cc2)n1-c1cc(C(=O)O)c2ccccc2c1 28707758 JDXKCPNYXSQZMJ-UHFFFAOYSA-N 469.487 7.161 10 1 JKCF Cc1cccc2sc(N[C@@H](c3ccc(Cl)c(Cl)c3)c3c(O)ccc4ccccc34)nc12 169351651 MCMJVMVSHFGIMQ-DEOSSOPVSA-N 465.405 7.972 10 1 JKCF CCOC(=O)Cn1c(C)c([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587753862 KBJPOEMPLCXFPM-NPMABZOXSA-N 459.359 5.038 10 1 JKCF COc1ccccc1NC(=S)N1N=C(c2ccc(O)c(C)c2)C[C@@H]1c1ccccc1Cl 28653372 REDFYTRFPGENIC-OAQYLSRUSA-N 451.979 5.911 10 1 JKCF O=C(CCCc1ncc(C(F)(F)F)cc1Cl)N1CCc2c(Cl)c(O)c(O)c(Cl)c2C1 43202577 JNMUCKVGXHVNOV-UHFFFAOYSA-N 483.701 5.379 10 1 JKCF CC(C)CCC[C@H](C)CCC[C@@H](C)CCC[C@@H](C)C[C@@H](O)[C@@]12O[C@@]1(C)C(=O)c1ccccc1C2=O 169311606 DWBWYJKWTPYBQJ-QZPVTLAVSA-N 484.721 7.420 10 1 JKCF O=C1c2ccccc2C(=O)c2c1ccc1[nH]c(-c3ccc(COc4ccccc4Cl)cc3)nc21 587062898 CEFKFZCVFBNBEP-UHFFFAOYSA-N 464.908 6.238 10 1 JKCF Nc1ccc(Oc2ccc3nc([C@H](Oc4ccc(F)cc4Cl)c4ccccc4)[nH]c3c2)cc1 587159681 SOGMZRPXVHZLLE-RUZDIDTESA-N 459.908 6.898 10 1 JKCF O=C1c2ccccc2C(=O)c2c1ccc1nc(-c3cc(Cl)cc(I)c3)[nH]c21 587183315 CITCHEWKLIINFI-UHFFFAOYSA-N 484.680 5.263 10 1 JKCF Cc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1ccc(C(=O)O)cc1 587751180 LCJURIHEZVPZED-IPQOISQHSA-N 457.343 5.318 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@H](c3ccc(O)cc3)Oc3cc(O)cc(O)c32)N1 587829359 BYEATCKPMYIFNB-HNKQWENZSA-N 486.337 5.007 10 1 JKCF COc1ccc(C2=C[C@@]3(N[C@H](C)Cc4cc(Br)c(F)cc43)c3c(O)cc(O)cc3O2)cc1 587837130 CXSHQSYIEPBZTE-SHZVTRLKSA-N 498.348 5.219 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C(c3ccccc3)Oc3cccc(O)c32)N1 587838572 OAJIQMVUGXIVOD-SHACYNPGSA-N 452.323 5.505 10 1 JKCF O=C(O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2c(O)ccc(F)c2Cl)N1C(=O)c1ccc(Cl)cc1 963008404 BQUGQBMORLRBGW-JPYJTQIMSA-N 499.325 5.561 10 1 JKCF COc1ccccc1[C@@H]1CC(c2ccc3ccccc3c2O)=NN1C(=S)Nc1ccccc1 1857534493 KGNPTRQOBDTUNV-DEOSSOPVSA-N 453.567 6.102 10 1 JKCF CCN(Cc1ccc(N(C)C)cc1)Cc1cc(-c2ccc([C@@H](C)C(=O)OC)cc2F)ccc1O 1857544999 HHUXBAYKPVGETH-LJQANCHMSA-N 464.581 5.563 10 1 JKCF Cc1ccc(C(=O)c2cc(-c3ccc(Cl)cc3)n(-c3ccc(S(N)(=O)=O)cc3)c2C)cc1 40950076 GDZQFOHTLPJYBU-UHFFFAOYSA-N 464.974 5.293 10 1 JKCF CC(C)(C)n1nnnc1[C@@H](Nc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1)c1ccccc1 96915658 DQHGYWDGRUCEBQ-VWLOTQADSA-N 484.007 6.575 10 1 JKCF Cc1ccc2c(C)c(O)c(O)cc2c1CCC(C)(C)[C@]12CC[C@@]3(C)CC[C@](C)(C[C@@H]13)C(=O)O2 169675610 MDIKECAJJPGHJN-RULIXLRNSA-N 450.619 6.729 10 1 JKCF CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)C[C@H](F)[C@@]12O[C@@]1(C)C(=O)c1ccccc1C2=O 253635243 WTGQWLUSXMCIFY-ITDCJWFVSA-N 486.712 8.397 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3ccc4c(c3[nH]1)C(=O)c1ccccc1C4=O)[C@@H]1CC=C[C@H]21 587276365 KWEGWEAVCNKQPD-DXMSMQRWSA-N 476.492 5.381 10 1 JKCF O=C(c1ccccc1)c1cc(Cl)ccc1NC[C@H](O)COc1cccc2[nH]c3ccccc3c12 1857745567 DUAJVUZPJOFVCI-FQEVSTJZSA-N 470.956 6.057 10 1 JKCF CC(C)c1ccccc1NC(=O)COC(=O)CCN1C(=O)/C(=C\C=C\c2ccccc2)SC1=S 8692005 SPUFIZQJQIIKKB-VMIYJPFUSA-N 494.638 5.139 10 3 JKCF COc1ccc2c(c1)[C@@H](NC(=O)c1c(C)noc1C)[C@H](C)[C@@H](c1ccccc1)N2Cc1cccc(F)c1 96018417 JBYJPIPCGSBWKZ-AFMHLJNQSA-N 499.586 6.308 10 3 JKCF COc1ccc2c(c1)CCCN2CCCCCCCCCCN(CCC(C)C)CCC(C)C 4366061 BZENKGUITGGMBW-UHFFFAOYSA-N 458.775 7.963 10 1 JKCF CCCCCCNC(=O)CN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)SC1=S 40393605 KZTHUEWLHOKHDY-UYRXBGFRSA-N 463.024 5.498 10 1 JKCF CCCCN(Cc1cc(Br)cc(Br)c1O)C(=O)Nc1ccccc1 45337984 BKAKEQNATCRPPB-UHFFFAOYSA-N 456.178 5.751 10 1 JKCF O=C(Cn1c(C(F)(F)F)nc2ccccc21)/N=N/c1c(O)[nH]c2ccc(Br)cc12 101756809 UCQHXQGMILVZKU-OCEACIFDSA-N 466.217 5.315 10 1 JKCF O=[N+]([O-])c1ccc(-c2ccc([CH-]/N=N/c3nc(N4CCCCC4)nc(N4CCCCC4)n3)o2)cc1 169693281 KZZFWIATYWYKQQ-XLVZBRSZSA-N 475.533 5.314 10 1 JKCF Nc1c(/N=N/c2ccc(-c3ccccc3C(F)(F)F)nc2)cc(S(=O)(=O)O)c2ccccc12 223779038 GCCKIAXYIJBXMR-ZQHSETAFSA-N 472.448 6.165 10 1 JKCF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(c1ccc(Cl)cc1)c1ccc(O)c(O)c1 587543332 BINDAZMXRQGXMC-JYFHCDHNSA-N 460.869 5.362 10 1 JKCF Cc1c([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc2n1Cc1ccc(Cl)cc1 587694348 GOVMOYAHBLMURJ-WZQKQDCOSA-N 497.839 7.177 10 1 JKCF O=C(O)c1ccc(N[C@@H](c2ccc3cccnc3c2O)c2c(F)cc(Br)cc2F)cc1 653808067 HQMKAOUVJDPJJJ-NRFANRHFSA-N 485.284 5.881 10 1 JKCF COc1ccc(-n2c(C)cc3c2C[C@H](C)C[C@]32c3ccsc3CCN2Cc2ccco2)cc1OC 962711927 QZZSDLFLMVQLIP-SLQAJWMNSA-N 488.653 6.342 10 1 JKCF Oc1ccc([C@@H]2c3c(F)cccc3C[C@@H]3CCCN32)c(O)c1Cc1ccc(Cl)cc1Cl 963098694 GWUKIJYFOHWIRJ-BXKMTCNYSA-N 458.360 6.244 10 1 JKCF CCOC(=O)c1ccc(C(O)=C2C(=O)N(c3ccc(Cl)cc3)N(c3ccc(Cl)cc3)C2=O)cc1 101066248 KBSBYBWXCJWKAS-UHFFFAOYSA-N 497.334 5.434 10 1 JKCF CNc1ccc(NC)c2c1C(=O)c1ccccc1[C@@]21N[C@H](C)Cc2cc(Br)c(F)cc21 587741341 GTTJWIOHNJBVEP-SHZVTRLKSA-N 480.381 5.042 10 1 JKCF CC(=O)Nc1ccc(-n2c(C)cc([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c2C)cc1 587753275 UWKIWASZDHUBRW-OZAJXLCCSA-N 470.386 5.578 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1c(O)cc(O)cc1Oc1ccc3ccccc3c12 587838927 DKNMKJWZUIKSTR-SRGMZFCMSA-N 492.344 6.084 10 1 JKCF O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@](c2ccccc2)(c2cc(Cl)ccc2O)N1 962705317 MZWGJXNICMRHHW-SIKLNZKXSA-N 465.830 5.094 10 1 JKCF Cc1ccc(-n2cc([C@@]3(c4ccccc4O)c4ccsc4CCN3Cc3cccnc3)cn2)cc1 962996525 JVNPAIWXGCLCKQ-GDLZYMKVSA-N 478.621 5.693 10 1 JKCF COc1ccc([C@@H]2CC(c3ccc4ccccc4c3O)=NN2C(=S)Nc2ccccc2OC)cc1 1857556951 YJTABTGLWWRDSE-VWLOTQADSA-N 483.593 6.111 10 1 JKCF C/C(=C\C[C@]12O[C@@]1(CF)C(=O)c1ccccc1C2=O)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C 33954262 IOBYLHHKZAVEDW-ANRPOGKRSA-N 484.696 8.318 10 1 JKCF Oc1ccc(Cl)cc1CN1CCC[C@H](COC(c2ccc(F)cc2)c2ccc(F)cc2)C1 45323374 HFNIGVRJXHFEMY-SFHVURJKSA-N 457.948 6.342 10 1 JKCF COc1cc([C@@H](NC(=O)c2ccccc2)c2c(O)ccc3oc4ccccc4c23)cc(OC)c1OC 72175070 LMXFQZPQBGBTLY-HHHXNRCGSA-N 483.520 5.837 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)(c2cc(Br)ccc2O)N1 587681992 SQYBFYOMXCIWCA-MCMMXHMISA-N 491.198 5.882 10 1 JKCF CCC[C@@]12C[C@@H](O[C@H](C)[C@@H]1O)c1cc(Cl)c3c(c1N2)C(=O)c1ccc2cc(C)ccc2c1C3=O 2356555013 FZQRJKWDBLIHPW-BWBSQALLSA-N 475.972 5.752 10 1 JKCF CCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3c(C(N)=O)cccc23)c(OC)c1 26841567 DEOCEPCXXBRRET-UHFFFAOYSA-N 492.601 5.171 10 1 JKCF CN(C)c1ccc(CN2CCCC[C@@H](NC(=O)c3cc(-c4ccccc4F)cs3)C2)cc1 45187303 AZDCECKQUJTDOU-OAQYLSRUSA-N 451.611 5.405 10 1 JKCF COc1ccc(-c2ccc(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)o2)cc1C(=O)O 45299479 TWIGBVRDAGYJHZ-STZFKDTASA-N 465.552 5.097 10 1 JKCF Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)C[C@]21NCCc2cccc(-c3ccccc3)c21 962667696 MLTPXPXWDDNMFU-GGXMVOPNSA-N 467.521 5.089 10 1 JKCF CCOC(=O)/C=C1/SC(N2N=C(c3cc4ccccc4o3)C[C@H]2c2ccc(Cl)cc2)=NC1=O 1857763043 YHZDDLBYWDABSW-LANLRWRYSA-N 479.945 5.314 10 1 JKCF Cc1ccc2c(C)c(O)c(O)cc2c1CC[C@@]12OC(=O)[C@@]3(C)CC[C@@](C)(CCC1(C)C)[C@H]2C3 2356629638 MNOFWIGNEQZDMR-XXWKMLLLSA-N 450.619 6.729 10 1 JKCF Oc1cc2cc(c1O)Oc1ccc(cc1)CCc1cccc(O)c1Oc1cccc(c1)C[C@H]2O 14587017 NJNMMLUSUMUVMX-XMMPIXPASA-N 456.494 5.763 10 1 JKCF biogenic Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cccc(OCc4ccccc4)c3[nH]1)[C@H]1CC=C[C@@H]21 587275344 CHOJTQOJJKQLJT-RNHFSVANSA-N 452.514 6.185 10 1 JKCF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccccc2C(=O)c2c(NCC)ccc(NCC)c21 587469597 JHNLEFXNFSXCMM-LJAQVGFWSA-N 470.569 5.662 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)(c2ccc(N3CCOCC3)cc2)N1 587769398 AUBHKCNTTNXVDA-DWXRJYCRSA-N 481.409 5.251 10 1 JKCF Cc1ccc(O)c([C@@]2(CC(=O)c3ccco3)c3cccc(F)c3CCN2[C@@H]2CCSC2)c1 962711944 QCYJBVMDKJJMPR-WXTAPIANSA-N 451.563 5.313 10 1 JKCF Oc1cc2cc(c1O)Oc1ccc(cc1)CCc1cccc(O)c1Oc1cccc(c1)C[C@@H]2O 14587019 NJNMMLUSUMUVMX-DEOSSOPVSA-N 456.494 5.763 10 1 JKCF biogenic,in-vitro CCOc1cccc([C@@H]2CC(c3ccc4c(c3)OCO4)=N[C@@H](c3cccc(Br)c3)N2)c1O 59524367 DESBTNDDSNAZNX-NBGIEHNGSA-N 495.373 5.505 10 1 JKCF COc1ccc2c(c1)CC[C@H]1CN(CC[C@H]3CC[C@H](NC(=O)c4ccc5ccccc5c4)CC3)CCN21 101035589 PTRAWPOMIAVCDX-QKZGOTKPSA-N 497.683 5.664 10 1 JKCF CN1CCc2c(c3ccccc3n2CCCCCCn2c3c(c4ccccc42)CN(C)CC3)C1 474602440 BJBIAMDOQDJAHF-UHFFFAOYSA-N 454.662 5.832 10 1 JKCF O=C1c2ccccc2C(=O)c2c1ccc1[nH]c(-c3ccc(-c4ccc(Cl)cc4)nc3O)nc21 587077100 QTUPIAHNNMGABH-UHFFFAOYSA-N 451.869 5.426 10 1 JKCF COc1cc2c3c(c1)O[C@H](c1cc(C)n(-c4ccc(I)cc4)c1C)[C@@H](C2)C3=O 587429753 WPHOIMFEYFSMDH-WMZHIEFXSA-N 485.321 5.196 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@](Cc2ccc(F)cc2)(c2ccc(O)cc2O)N1 587735889 RHCAMZTYCRJBNZ-NPMABZOXSA-N 460.318 5.159 10 1 JKCF CCC(C)(C)c1cc(C(C)=O)c(O)c([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587819482 AHNNFPJZBXPSNY-RKNYENMMSA-N 462.403 5.982 10 1 JKCF CCOc1cccc([C@H]2C=C(c3ccc4c(c3)OCO4)N[C@@H](c3ccc(Cl)cc3)N2)c1O 2934304 POKXUTGIOFTUBF-CJFMBICVSA-N 450.922 5.147 10 1 JKCF COc1c(O)c(CN(c2ccccc2)c2ccccc2)c2oc(-c3ccccc3)cc(=O)c2c1O 29127608 IQTKEJQRIZZCPA-UHFFFAOYSA-N 465.505 6.218 10 1 JKCF Cc1ccc([C@@H](NC(=O)CNc2ccc(Cl)c(C)c2)c2cc(Cl)c3cccnc3c2O)cc1 40900153 ODZADKHTXCMFLS-XMMPIXPASA-N 480.395 6.182 10 1 JKCF O=C(Cn1c(C(F)(F)F)nc2ccccc21)N=Nc1c(O)[nH]c2ccc(Br)cc12 253928551 UCQHXQGMILVZKU-UHFFFAOYSA-N 466.217 5.315 10 1 JKCF COc1c(O)cc2oc3c(CN(C)C)c(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C 299854573 ACKKELMVCJWLDK-UHFFFAOYSA-N 467.562 5.151 10 1 JKCF O=C1c2ccccc2C(=O)c2c1ccc1nc(CSc3nnc(C4CC4)n3Cc3ccccc3)[nH]c21 586966194 JBZMOLHXZHUDIN-UHFFFAOYSA-N 491.576 5.148 10 1 JKCF COc1cc2c3c(c1)O[C@@]1(c4ccccc4C(=O)c4c(NC(C)C)ccc(NC(C)C)c41)[C@@H](C2)C3=O 587430617 WCJYPXKUGOZLOE-JRPXNJEYSA-N 482.580 5.571 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc3c4c(c2O)C(C)(C)CCN4CCC3(C)C)N1 587790146 HWDWELBBLGLURX-FPTDNZKUSA-N 487.457 6.086 10 1 JKCF CS[C@]12c3cc(C)n(-c4ccc([N+](=O)[O-])cc4)c3CC(C)(C)CN1C(=O)[C@H]2Oc1ccccc1 1862075 JOQMPQQBTPGPFD-BVAGGSTKSA-N 477.586 5.082 10 1 JKCF CCn1c(/C=C/C=C2/N(C)c3ccccc3C2(C)C)[n+](CCOC(C)=O)c2cc3ccccc3cc21 13452969 CYLMMYPAEZQAEF-UHFFFAOYSA-N 480.632 5.990 10 1 JKCF CCOC(=O)[C@@]1(C(C)=O)[C@@H](c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2ccccc2OC)cc1 40898013 CFBMDECFEBMRPQ-FEHYVKGCSA-N 486.572 5.629 10 1 JKCF Fc1cc(Cl)ccc1[C@@H](NC1CCN(c2ccc(OC(F)(F)F)cc2)CC1)c1cccnc1 72103722 CPKIQSVRMJQNFX-QHCPKHFHSA-N 479.905 6.121 10 1 JKCF Clc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1nc3c(Br)ccc(Br)c3[nH]1)N2 587078534 UZWSMVZHKXYRNZ-USBNGQNGSA-N 479.603 6.568 10 1 JKCF CC(C)=CC[C@@H]1C(=O)c2ccccc2C(=O)[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587823781 ROKNTWAMKJEUBH-CLNHLTTHSA-N 456.355 5.369 10 1 JKCF COc1cc2c(c(O)c1O)[C@]1(C=C(c3ccccc3)O2)NC2(CC2)Cc2ccc(Br)cc21 961610233 BCDGPJZJUIINOS-AREMUKBSSA-N 492.369 5.224 10 1 JKCF O=C1C(CCSCc2ccccc2)C(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1 28520907 YMTWBADQTPTCKF-UHFFFAOYSA-N 471.409 6.228 10 1 JKCF Nc1ccc(Oc2ccc3nc(COc4ccc5ccccc5c4Br)[nH]c3c2)cc1 587000048 DPXAOZARYSVGOI-UHFFFAOYSA-N 460.331 6.432 10 1 JKCF COc1ccc(C2=NN(c3nc(-c4ccc(OC)cc4)cs3)[C@H](c3ccccc3O)C2)cc1 1857579077 BFVUUXROSWZXNO-DEOSSOPVSA-N 457.555 5.889 10 1 JKCF CCCCOC(=O)Oc1cc(C)cc2c1C(=O)c1c(OC(=O)OCCCC)cc(OC)cc1C2=O 13454773 YQTDTLOPRQESCI-UHFFFAOYSA-N 484.501 5.410 10 1 JKCF CC(C)=CCC/C(C)=C/Cc1c([C@H]2CC(=O)c3c(cc(O)c(CC=C(C)C)c3O)O2)ccc(O)c1O 14615811 SZHDIKOQLFZADP-TUDJENALSA-N 492.612 6.959 10 1 JKCF CNC(=O)c1cccc2c(Nc3ccc(NP(=O)(OC)OC)cc3)c3ccccc3nc12 25999423 PJNZCBJIXMETTK-UHFFFAOYSA-N 450.435 5.304 10 1 JKCF O=C1/C(=C/c2ccncc2)SC(=S)N1CCCCNc1ccnc2cc(Cl)ccc12 95590596 CBCZWJCBPKIAAH-MOSHPQCFSA-N 455.008 5.377 10 1 JKCF Cc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n1-c1ccc(O[C@@H](C)C(=O)O)cc1 587510502 AQBGEXFWYINWCE-HFJWLAOPSA-N 459.542 5.531 10 1 JKCF Oc1ccc([C@@H]2Oc3ccc(/C=C/c4cc(O)cc(O)c4O)cc3[C@H]2c2cc(O)cc(O)c2O)cc1 1911573967 CDEJLNVLBXJWGL-KGKIMMDJSA-N 486.476 5.062 10 1 JKCF COc1cc2nc(-c3ccc(-n4c(C)ccc4-c4ccc(F)cc4)cc3)sc2c(OC)c1OC 96933014 ZHYRZMNYGLWGDT-UHFFFAOYSA-N 474.557 6.894 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(Cl)cc2)(c2ccc(O)c(O)c2)N1 587702994 QFXUEHRMSYQCSA-IPQOISQHSA-N 462.746 5.479 10 1 JKCF COC(=O)c1ccccc1-n1c(C)cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1C 587749616 DWCIGJWRBPBAHE-ZLOXQWCVSA-N 471.370 5.406 10 1 JKCF COc1ccc(N2CCN(C[C@H](OC(=O)c3ccc(C(F)(F)F)cc3)c3ccccc3)CC2)cc1 1857643096 JBASBCAXPRKUPZ-VWLOTQADSA-N 484.518 5.434 10 1 JKCF O=C(NCc1ccc(N2CCC(C(F)(F)F)CC2)cc1)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1 1857643464 JQRCDXOQLCTEGA-UHFFFAOYSA-N 475.389 5.322 10 1 JKCF Cc1cc([C@@]2(C)CCCC2(C)C)c(O)c(O)c1-c1c(C)cc([C@]2(C)CCCC2(C)C)c(O)c1O 14587378 TZWQPPFRZCEUCT-RNPORBBMSA-N 466.662 7.728 10 1 JKCF biogenic CNc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccc(C)c(C)c3nc2c1 26845718 XMENAIASNDMGHH-UHFFFAOYSA-N 450.564 5.170 10 1 JKCF CCN(CCC1C(=O)N(c2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C1=O)Cc1ccccc1 28521433 GXFJZBVXTPQYPK-UHFFFAOYSA-N 482.411 5.817 10 1 JKCF CCCCCn1c2ccc([C@H]3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3 49785964 BKGLPAQWGRAOEM-RUZDIDTESA-N 482.628 5.969 10 1 JKCF COC(=O)c1ccc(-c2cc(N3CCC[C@@H](C)C3)c3noc4c3c2C(=O)c2ccccc2-4)cc1 95563364 CGUKFIIIWOYBCV-MRXNPFEDSA-N 452.510 5.729 10 1 JKCF Cc1cc(-c2ccc(/C=C3\SC(=S)N(c4cccc(C(=O)O)c4)C3=O)o2)c([N+](=O)[O-])cc1C 96928285 MHLMFYQNOVBMRY-JAIQZWGSSA-N 480.523 5.576 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3ccc(-c4ccc(N)c(N)c4)cc3[nH]1)[C@H]1CC=C[C@@H]21 587277573 YQKCNEHUVPMYQC-UZEJHQAJSA-N 452.518 5.437 10 1 JKCF CCc1ccc2c(c1)[C@@]1(CC(=O)c3ccc4c(c3O1)CCCC4)C(=O)[C@H](c1ccc(O)c(O)c1)O2 587536032 QRCMFQVCJWRWGS-WNJJXGMVSA-N 470.521 5.103 10 1 JKCF Cc1ccc(C)c(Cn2c(C)c([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c3ccccc32)c1 587754789 MPVDEPDNGAXEKY-KWMCUTETSA-N 491.448 7.140 10 1 JKCF COc1ccc(-n2c(-c3ccccc3)cc3c2CCC[C@]32NCCc3ccc(C(=O)N(C)C)cc32)cc1 962935433 ZDQLFUUCKAYHSG-JGCGQSQUSA-N 491.635 5.580 10 1 JKCF Cc1c(-c2cc([C@]3(C)CCCC3(C)C)c(O)c(O)c2C)cc([C@@]2(C)CCCC2(C)C)c(O)c1O 13371426 KHYHKJPPYXJDBQ-RNPORBBMSA-N 466.662 7.728 10 1 JKCF biogenic O=C(O)CSc1cc(NS(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)c2ccccc2c1O 143111601 QZODJHCTWWKMRV-UHFFFAOYSA-N 499.541 5.454 10 1 JKCF O=C1c2ccccc2C(=O)c2c1ccc1nc(-c3cc(C(F)(F)F)ncc3Br)[nH]c21 587116467 YJTNDIUITXSOHD-UHFFFAOYSA-N 472.220 5.182 10 1 JKCF CCC(C)(C)c1cc(C(C)=O)c(O)c([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587822055 LGRLVRSAYADACP-RKNYENMMSA-N 462.403 5.982 10 1 JKCF COc1cc(O)c2c(c1)OC=C(c1ccc(O)cc1)[C@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 587839164 QTXUDEXEPVDZGN-ZJWNCGCPSA-N 498.348 5.219 10 1 JKCF CC(C)Cn1c2ccc(NC(=O)c3ccco3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3 36338900 DQXFPPKXSBOAOB-UHFFFAOYSA-N 493.567 5.038 10 1 JKCF Cc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1ccc(OCC(=O)O)cc1 587749757 FFMKQVPQAMTOKQ-RKNYENMMSA-N 487.369 5.083 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](/C=C/c2ccc(O)cc2)(c2ccc(O)cc2O)N1 587821683 JRCHXBXGLRGGBE-TUEHVFSKSA-N 470.338 5.196 10 1 JKCF CC(C)CCN(c1ccc(N)cc1)C1CCN(C(=O)[C@H](CC(C)C)NC(=O)N2CCCCCC2)CC1 26497569 VFKMZDWOAHCUAR-MHZLTWQESA-N 499.744 5.113 10 1 JKCF COc1ccc(Nc2c(-c3ccc4c(c3)OCO4)c(C)nn2-c2ccccc2C)c(C(=O)O)c1 64539232 JQCWRBJAPKWIEW-UHFFFAOYSA-N 457.486 5.335 10 1 JKCF O=C1c2ccccc2C(=O)c2c1ccc1nc(/C=C/c3ccc(-c4ccc(Br)cc4)o3)[nH]c21 586999100 VIHGCYHVIHKVEX-GXDHUFHOSA-N 495.332 6.531 10 1 JKCF Clc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1nc3ccc(-c4nc5ccccc5s4)cc3[nH]1)N2 587079643 FMGMNBGRGGVOKW-SRGWNRLKSA-N 454.986 7.320 10 1 JKCF C[C@]1(CC(=O)Nc2ccc(N=Nc3ccccc3)cc2)c2ccsc2CCN1Cc1ccco1 962699787 APRNKQGBTSTUDQ-MHZLTWQESA-N 470.598 7.059 10 1 JKCF Cc1ccc(O)c2c1[C@@H](C)C[C@@]21c2c(C)cccc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963863587 ZUISWMYFDFKUKO-UFLBVARNSA-N 451.563 5.396 10 1 JKCF CCc1nc2c(C)cc(C)nc2n1Cc1ccc(N(CC)[C@@H](C(=O)O)c2cc(F)ccc2F)cc1 13732555 DILMHWCAAVRXSR-RUZDIDTESA-N 478.543 5.589 10 1 JKCF CC(=O)c1cccc(-n2c(C)cc([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c2C)c1 587752928 UQCIJNJSHNPZIG-YEBMWUKDSA-N 455.371 5.822 10 1 JKCF Cc1ccc(COc2ccc([C@@]3(C)N[C@H](C)Cc4ccc(F)c(Br)c43)c(O)c2)cc1 587803060 VVBGDHKNVSEERH-PUAOIOHZSA-N 470.382 5.979 10 1 JKCF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@](CSC3CCCCC3)(c3ccc(O)cc3O)N12 962665112 KQURLXGNTOCSKZ-WUFINQPMSA-N 492.641 5.054 10 1 JKCF Oc1cc2c(cc1O)Oc1c(O)cccc1CCc1ccc(cc1)Oc1cc(ccc1O)CC2 1772619799 DPOBMRIPNZONRB-UHFFFAOYSA-N 456.494 5.977 10 1 JKCF CCCC(=O)Oc1c(OC(=O)CCC)c(-c2ccc(O)cc2)c(O)c(O)c1-c1ccc(O)cc1 14721716 FFPZYYPNTLAVJE-UHFFFAOYSA-N 466.486 5.254 10 1 JKCF biogenic,in-vitro CC(=O)Nc1ccc2c(Nc3ccc(N(C(=O)C(C)C)S(C)(=O)=O)cc3)c3ccccc3nc2c1 26840997 ADIVXZBWEZXVMW-UHFFFAOYSA-N 490.585 5.039 10 1 JKCF Cc1ccc(N(Cc2cc(Br)cc(Br)c2O)C(=O)Nc2ccccc2)cc1 72176460 FZXZJMKYNKNJQK-UHFFFAOYSA-N 490.195 6.464 10 1 JKCF CCCCCOc1cc2nc([C@H]3Nc4ccc(Cl)cc4[C@H]4C=CC[C@H]43)[nH]c2cc1Br 587078583 WNXNTGRLKPQUFS-PXAQALGRSA-N 486.841 7.374 10 1 JKCF CC(C)=CCCC(C)=CCC(C[C@]1(O)C(=O)c2cc(O)cc(O)c2C(=O)[C@@]1(C)Cl)=C(C)C 2356716683 UUMRLFAHEFYGJM-FTJBHMTQSA-N 460.998 6.015 10 1 JKCF CCN(CCCCCCO[N+](=O)[O-])Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O 71342029 DZUIUMRINYTUPP-UHFFFAOYSA-N 472.973 5.928 10 1 JKCF COc1ccc2c(c1)CC[C@H]1CN(CC[C@H]3CC[C@H](NC(=O)c4ccc5ncccc5c4)CC3)CCN21 253638616 MOCJUYFHWOGASB-CAVYSCNFSA-N 498.671 5.059 10 1 JKCF CC(C)(C)OC(=O)NCc1ccc(-c2nc3ccc(Oc4ccc(N)cc4)cc3[nH]2)c(C2CC2)n1 587229917 MFVXIBMVPGQFMO-UHFFFAOYSA-N 471.561 5.902 10 1 JKCF CCCCOc1cc2nc([C@@H]3Nc4c(C)cc([N+](=O)[O-])cc4[C@H]4C=CC[C@@H]43)[nH]c2cc1Br 587272012 NCRFLIKXUMXEEM-PBPSECFOSA-N 497.393 6.547 10 1 JKCF Cc1cnc(SC[C@@]2(c3ccc(Cl)cc3)CC(=O)c3ccc4c(c3O2)CCCC4)s1 587535863 OWCIHNFFOLRIDA-XMMPIXPASA-N 456.032 6.637 10 1 JKCF Cc1c([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc2n1Cc1ccccc1Cl 587691879 ADLVTRCDLOUROG-PVPMGCCUSA-N 497.839 7.177 10 1 JKCF CCOC(=O)CCC[C@@]1(c2ccc(N(CC)CC)cc2)NC2(CC2)Cc2ccc(Br)cc21 961744822 ASEDTWDQXWOWQM-MHZLTWQESA-N 499.493 5.951 10 1 JKCF CCCN1[C@H](C)Cc2ccccc2[C@@]12C[C@H](C)Cc1c2cc(C)n1-c1ccc(OC)c(OC)c1 963231247 QESXEWDBMMDAII-URCPOSBSSA-N 458.646 6.285 10 1 JKCF CN1CCN(c2ccc(CNC(=O)c3ccc(-c4ccc(F)c(F)c4)c4ccoc34)cc2)CC1 61896249 VLMVUVCWYJNQIO-UHFFFAOYSA-N 461.512 5.060 10 3 JKCF CCN1CCN(c2cc(C)c3cc(NC(=O)/C=C/c4ccc(OC(F)(F)F)cc4)ccc3n2)CC1 13671935 WYHCKMLXSRWVQF-IZZDOVSWSA-N 484.522 5.236 10 1 JKCF CC1=NN(c2ccc(Cl)c(C(=O)O)c2)C(=O)/C1=C\c1ccc(-c2cccc(C(=O)OC(C)C)c2)o1 113855094 VSVVLDZKNJVYES-MOSHPQCFSA-N 492.915 5.670 10 1 JKCF CC1(C)CCC[C@]2(C)c3cc(O)c(O)cc3[C@]3(C[C@H]12)Oc1ccccc1C(=O)[C@@H]3C(=O)c1ccco1 587613288 XXDSIVTUSMPVGT-WKWAFRKPSA-N 486.564 6.148 10 1 JKCF COc1cc2c([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c(C)n(C)c2cc1Br 587681044 JAQKIJUOQUSWFG-LADRHHBVSA-N 496.218 5.783 10 1 JKCF COc1ccc(N2CCN(C(=S)SCc3nc4cc(Cl)c(Cl)cc4[nH]3)CC2)cc1 1911586440 ZRIRRAPKMFDZLK-UHFFFAOYSA-N 467.447 5.219 10 1 JKCF O=C(O)CN1C(=O)/C(=C/c2cn(-c3ccc(Cl)cc3)nc2-c2ccc(Cl)cc2)SC1=S 62233374 RUOWADXYMCPHBQ-MFOYZWKCSA-N 490.393 5.132 10 1 JKCF CCCCCn1c(-c2ccc(N3CCCC3)cc2)nc2c(NC[C@H](C)c3ccccc3)ncnc21 82188061 BGZXVWSFNRGUBA-QFIPXVFZSA-N 468.649 6.499 10 1 JKCF CCN1[C@H]2CCC[C@H]1c1c(n(C)c3cc(-n4ccc(OCc5ccccc5)cc4=O)ccc13)C2 261135344 LXTFUBDLZFQWRL-OFVILXPXSA-N 453.586 5.380 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3ccc(OCc4ccccc4)cc3[nH]1)[C@@H]1CC=C[C@@H]21 587277143 PPXVMTOSEGDXCN-YPCDYVTLSA-N 452.514 6.185 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](/C=C\c2ccc(N(C)C)cc2)(c2ccccc2)N1 587752564 DQTZRESGUOPGLQ-NFUWWAISSA-N 465.410 6.145 10 1 JKCF COc1ccc(Cc2nc(-c3cc(C)n(-c4cccc(SC)c4)c3C)cs2)cc1OC 587924140 HSPHQAXOYBHHNG-UHFFFAOYSA-N 450.629 6.548 10 1 JKCF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@H]2c1cc(Br)cc(F)c1O 963842549 YRYYGTOOPYOAMC-QRWLVFNGSA-N 494.357 5.328 10 1 JKCF O=C(c1ccc(-c2ccc3c(c2)CNCC3)s1)N1N=C(c2cccnc2)C[C@H]1c1ccccc1O 71334965 AZSKFKJKCAZBMK-DEOSSOPVSA-N 480.593 5.153 10 1 JKCF CCCCCNc1ncnc2c1nc(-c1ccc(N3CCCC3)cc1)n2CCN1CCCCC1 82186365 JNBDGPHCTUIQOC-UHFFFAOYSA-N 461.658 5.182 10 1 JKCF COc1cc2c3c(c1)O[C@H](c1cc(C)n(-c4ccc(Cl)c(C(F)(F)F)c4)c1C)[C@@H](C2)C3=O 587418103 AOVDQYJJMXASTG-GAJHUEQPSA-N 461.867 6.264 10 1 JKCF COC(=O)c1cccc(-n2c(C)cc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2C)c1 587580336 XENVRYIEMXIIOB-RPLLCQBOSA-N 469.493 5.289 10 1 JKCF CN(C)c1ccc(-c2[nH]c3c(C(=O)O)cccc3c2-c2nc3ccccc3c3ccccc23)cc1 587637426 CPAYAOCZCPCKCS-UHFFFAOYSA-N 457.533 6.968 10 1 JKCF Cc1ccc(O)c([C@]2(CC(=O)c3ccco3)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587829426 QZTUGWIEJPMVNI-QKFKETGDSA-N 458.327 5.246 10 1 JKCF COc1ccc([C@@H]2COc3c(C/C=C(\C)CCC=C(C)C)c(O)cc(O)c3C2=O)c(O)c1O 1772629374 HCIXDYPQSRVXAA-KWJIGKFDSA-N 454.519 5.112 10 1 JKCF COc1ccc(N2CCN(C[C@@H](OC(=O)c3ccc(C(F)(F)F)cc3)c3ccccc3)CC2)cc1 1857643095 JBASBCAXPRKUPZ-RUZDIDTESA-N 484.518 5.434 10 1 JKCF CC(C)=CCCC(C)=CCc1c(O)cc(O)c2c1Oc1cc(O)c(O)c(CC=C(C)C)c1OC2=O 2356584683 PBDBSKFFPDXXGZ-UHFFFAOYSA-N 480.557 6.578 10 1 JKCF CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)NCc1ccc(NCc2cc([N+](=O)[O-])ccc2O)cc1 13553373 OTDXWTORNPMHHR-FMNCTDSISA-N 469.582 5.006 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3c(Cl)c(Br)cnc3[nH]1)[C@@H]1CC=C[C@@H]21 587272387 RUEBXQOEHADNQU-UVWXRNBGSA-N 460.719 5.417 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2C2(CCN(c3ccc(OC(F)(F)F)cc3)CC2)N1 587720903 OSPJRAMAGNPDTD-CYBMUJFWSA-N 473.308 5.517 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(N3CCN(Cc4ccccc4)CC3)cc2)N1 587766971 POISSDSUTABUGQ-PPHZAIPVSA-N 494.452 5.534 10 1 JKCF Cc1[nH]c(N=Nc2cccc(C(=O)O)c2)c(C)c1[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587794436 VADWJQQQNOTXMR-MCFWBGNESA-N 499.384 6.444 10 1 JKCF CCOc1ccc([C@]2(c3ccccc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(O)c1 587803557 XGTSGNUTDCLGQL-OWJWWREXSA-N 456.355 5.519 10 1 JKCF COC(=O)c1cccc(-c2cccc([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c2O)c1 587805484 HDYQBNKQVJXGQE-MCMMXHMISA-N 470.338 5.371 10 1 JKCF Cc1ccc(NC(=O)c2ccc(/N=N/N(C)C)cc2)cc1Nc1nccc(-c2cccnc2)n1 13553267 XMZXIXKACCBNIE-QNEJGDQOSA-N 452.522 5.403 10 1 JKCF CS(=O)(=O)Nc1ccc(NC(=O)Nc2ccc(Nc3c4ccccc4nc4ccccc34)cc2)cc1 26935739 KXEORRSEHQLIEB-UHFFFAOYSA-N 497.580 6.147 10 1 JKCF Cc1ccc(-c2cc(Br)ccc2OCc2ccc(F)cc2)n1-c1ccc(F)c(C(=O)O)c1 28707627 MPTSXDAANZBELH-UHFFFAOYSA-N 498.323 6.771 10 1 JKCF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(O)ccc(F)c2Cl)N1C(=O)c1ccc(Cl)cc1 963008399 BQUGQBMORLRBGW-FDDCHVKYSA-N 499.325 5.561 10 1 JKCF CCN(Cc1ccccc1)c1ccc([C@H]2N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)cc1 963166976 CYPLRCPZBVHZJC-DNQXCXABSA-N 488.937 6.074 10 1 JKCF COc1ccc(NC(=S)N2N=C(c3c(O)ccc4ccccc34)C[C@H]2c2ccccc2OC)cc1 1857565229 FRCCTXZISRWSFQ-DEOSSOPVSA-N 483.593 6.111 10 1 JKCF Nc1ccc(CCCCN2[C@H]3CC[C@@H]2CC(OC(c2ccc(F)cc2)c2ccc(F)cc2)C3)cc1 13470735 SHGBXYCHZGQKIJ-ULJKERAFSA-N 476.611 6.671 10 1 JKCF CCN1C(=Cc2sc3ccc(I)cc3[n+]2CC)C=Cc2ccccc21 38153185 KZGNUXFVBSFZGI-UHFFFAOYSA-N 459.376 5.708 10 1 JKCF Cc1ccc(COc2ccc3cc(/C=C4\SC(=S)N(CC(=O)O)C4=O)ccc3c2)cc1C 98085203 PEVRRXDPZCRHOS-JJFYIABZSA-N 463.580 5.321 10 1 JKCF COc1ccc2c(c1)CC[C@@H]1CN(CC[C@H]3CC[C@H](NC(=O)c4ccc5ncccc5c4)CC3)CCN21 101034633 MOCJUYFHWOGASB-VYCLJVNGSA-N 498.671 5.059 10 1 JKCF CC1=NN(c2ccccc2)C(=O)/C1=C1\SC(c2ccccc2)(c2ccccc2)c2ccccc21 102935153 YGLGYZMZGFRWLS-DQSJHHFOSA-N 458.586 6.859 10 1 JKCF COc1cccc(NC(=O)Oc2ccc3c(c2)CN2CCc4c([nH]c5ccccc45)[C@H]2N3C)c1 169341067 QIWBJLBDULQJET-SANMLTNESA-N 454.530 5.294 10 1 JKCF COc1cccc(C=C2C(=O)N(c3ccc(Cl)cc3)N(c3ccc(Cl)cc3)C2=O)c1OC 209094155 NPUMKVBBRXTUMX-UHFFFAOYSA-N 469.324 5.389 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3[nH]c(Cl)nc(C(F)(F)F)c-3n1)[C@@H]1CC=C[C@H]21 587271795 IWSPUYZDYTXCAN-CWSCBRNRSA-N 450.808 5.020 10 1 JKCF CC(C)(C)CCc1cc(N2[C@H]3CCC[C@@H]2CC3)ccc1CNC(=O)Nc1cccc2[nH]ncc12 14973605 TYUITBSTCUMGCZ-SZPZYZBQSA-N 459.638 6.385 10 1 JKCF CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)cc(-c2ccccc2C(F)(F)F)c1O 28008848 KWZUNCQOLMOKOU-UHFFFAOYSA-N 499.964 7.865 10 1 JKCF Oc1ccc(Cl)cc1CN1CCC(CCO[C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 45230790 YDRLXFKXZJHQFF-HHHXNRCGSA-N 470.440 7.107 10 1 JKCF O=S(=O)(Nc1cc(Sc2ncn[nH]2)c(O)c2ccccc12)c1ccc(Oc2ccccc2)cc1 84669056 WLAVHZQEIYELPG-UHFFFAOYSA-N 490.566 5.408 10 1 JKCF CCCCc1nc(Cl)c(-c2cc(-c3ccco3)nc3c2C(=O)c2ccccc2-3)n1Cc1ccccc1 95563214 HFPLFNWUSMURMT-UHFFFAOYSA-N 493.994 7.461 10 1 JKCF COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2cc(C)cs2)cc1C 95598553 YQUFUMUZKKHMOV-KDURUIRLSA-N 485.675 5.028 10 1 JKCF Nc1ccc(Oc2ccc3nc(CCn4nc(C(F)(F)F)c(Cl)c4C4CC4)[nH]c3c2)cc1 587116920 MIYYHHYCIAYATI-UHFFFAOYSA-N 461.875 5.926 10 1 JKCF CN(C)c1ccc(N=Nc2ccc(-c3nc4c(C(=O)O)cc(Br)cc4[nH]3)cc2)cc1 587195083 FYABNZYYOSVOSF-UHFFFAOYSA-N 464.323 6.172 10 1 JKCF Oc1ccc(Br)cc1[C@@H]1C=C(c2ccc3c(c2)OCO3)N[C@H](c2ccc(Cl)cc2)N1 2934325 PVDZFCAGVSMZOV-CVDCTZTESA-N 485.765 5.511 10 1 JKCF Cc1c(COc2cccc(Cl)c2)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1 13762082 IPCICTNTEIMIRU-UHFFFAOYSA-N 469.965 6.228 10 1 JKCF CCN(CC)c1ccc(CN(C23CC4CC(CC(C4)C2)C3)S(=O)(=O)c2ccc(F)cc2)cc1 95585371 DHTVNYAYGCAZCX-UHFFFAOYSA-N 470.654 5.832 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cc(OC(C)C)c(Br)cc3[nH]1)[C@@H]1CC=C[C@H]21 587272127 NPABTPJFFZZFJP-KIMHZCHSSA-N 483.366 6.156 10 1 JKCF CCOc1cc(Br)cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1O 587676197 CRXGFXUYJGLLNH-XYZCENFISA-N 459.153 5.079 10 1 JKCF COc1ccc(C2=COc3cc(O)cc(O)c3[C@@]23N[C@H](C)Cc2cc(Br)c(F)cc23)cc1 587838252 NARLWASMHXBQHT-SHZVTRLKSA-N 498.348 5.219 10 1 JKCF CCCCCc1cc([C@@H]2CC[C@H]3[C@H](C2)O[C@@H](c2cc(O)c(O)c(OC)c2)C[C@H]3O)ccc1O 2356538495 GDWFCGRMBXPDDP-AZIDITQVSA-N 456.579 5.320 10 1 JKCF COc1cc(O)ccc1[C@@H]1CC(C)=C[C@@H]2c3cc4ccc(=O)oc4cc3O[C@H](c3ccc(O)c(O)c3)[C@@H]21 14636484 VKFBYVPUKNMLSC-XIRCTMDDSA-N 498.531 5.886 10 1 JKCF biogenic CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccc(NC(=O)c4ccccc4)cc23)cc1 26842228 XEJCBAFWLRFDAD-UHFFFAOYSA-N 482.565 5.755 10 1 JKCF Cc1cc2c(cc1-n1c(C)cc([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c1C)OCCO2 587750207 HEJXQPJXTCYUSI-SXBQZSJRSA-N 485.397 5.699 10 1 JKCF CSc1ccc(-c2ccc([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c(O)c2)cc1 587847254 SXEXZNHZKFUSQX-NPMABZOXSA-N 458.396 6.306 10 1 JKCF CCCNc1cc(OCC)c(Br)cc1-n1c(C)ccc1-c1ccc(S(C)(=O)=O)cc1 587937471 RRELEEYEOFEPEO-UHFFFAOYSA-N 491.451 5.839 10 1 JKCF COc1ccc(C[C@@]2(c3ccc(OC)cc3O)c3ccsc3CCN2Cc2cccnc2)cc1 963014204 RSAQLLASJRBPEV-MUUNZHRXSA-N 472.610 5.411 10 1 JKCF COc1ccc2c(NCCNc3c4ccccc4nc4cc(OC)ccc34)c3ccccc3nc2c1 5371389 YVMLNJGCGBTPEU-UHFFFAOYSA-N 474.564 6.631 10 1 JKCF CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc([C@H](CC)N=O)c1O 169717624 AOZBFWAQAAPDJV-IBGZPJMESA-N 465.999 6.404 10 1 JKCF CCOC(=O)c1ccc(-n2c(C)cc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2C)cc1 587576743 KJONUJLOTUBWLH-LSYYVWMOSA-N 483.520 5.679 10 1 JKCF Cc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)n1-c1ccc2c(c1)OCO2 587580674 YTKMRKNEABXWKW-SHQCIBLASA-N 455.466 5.231 10 1 JKCF Cc1c([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccc2n1Cc1ccccc1 587758884 YQRXAOVQNOLANA-QMTYFTJSSA-N 463.394 6.523 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(O)c(CN3CCCCCC3)c2)N1 587767516 REKFXETWKZSXBY-GYCJOSAFSA-N 461.419 5.468 10 1 JKCF COc1ccccc1Oc1c(Cl)cccc1-n1c(-c2ccc(F)cc2)cc2c1CC(C)(C)CC2=O 587942225 WQCDWFFSHMMQEY-UHFFFAOYSA-N 489.974 7.893 10 1 JKCF Cc1c(Cl)cccc1NS(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(C(=O)O)cc1)N2 111440967 WWNZEBNZUMPJOU-UMEGOILYSA-N 495.000 5.974 10 3 JKCF COc1cc(C(=O)O)cc(-c2ccc(-c3nc4ccc5c(c4[nH]3)C(=O)c3ccccc3C5=O)cc2F)c1 587143833 LSVCVMUVCNBCQX-UHFFFAOYSA-N 492.462 5.518 10 1 JKCF COc1c(O)c(O)c(-c2c(O)c(O)c(OC)c3oc4ccccc4c23)c2c1oc1ccccc12 2356849249 PUHJXGNFOQXAFY-UHFFFAOYSA-N 458.422 5.992 10 1 JKCF Cc1nn(-c2cccc(Br)c2)c(C)c1[C@H]1C=C[C@@H](NCc2ccc(N(C)C)cc2)C1 2356863023 UPCGRXRNWYNLPF-RBBKRZOGSA-N 465.439 5.520 10 1 JKCF Cc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc([N+](=O)[O-])cc2nc2c(C)c(C)ccc12 26848474 KJIRDRFDUYTOPD-UHFFFAOYSA-N 450.520 5.337 10 1 JKCF CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)cc(-c2ccc(OC)c(OC)c2)c1O 28020506 CJXGCHWYFMUOJZ-UHFFFAOYSA-N 492.019 6.863 10 1 JKCF CC(C)(C)c1cc(C2=NN[C@@H](c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C2)cc(C(C)(C)C)c1O 38749010 GYTQBGJHUMYKDB-XMMPIXPASA-N 478.721 7.727 10 1 JKCF CN(C)c1ccc(N=Nc2ccc(-c3nc4c(Cl)ncc(Br)c4[nH]3)cc2)cc1 587196542 VBGODSKYIDVVQV-UHFFFAOYSA-N 455.747 6.522 10 1 JKCF CCOC(=O)c1ccc(-n2c(C)cc([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c2C)cc1 587751264 LUTMPAHQNKGCBF-LFPIHBKWSA-N 485.397 5.796 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@@H](c3ccccc3)Oc3cc(O)cc(O)c32)N1 587852303 ZTMNAVZMVJYHRN-QDKFYKFOSA-N 470.338 5.301 10 1 JKCF CCCc1ccc(-n2c(C)cc([C@H]3c4ccccc4C[C@]4(C5CCC5)C(=O)NC(=O)N34)c2C)cc1 962624578 AECDHKNAEORANE-OFSOJUDTSA-N 467.613 5.783 10 1 JKCF Cc1ccc(O)c([C@]2(CC(=O)c3ccco3)c3cccc(F)c3CCN2[C@@H]2CCSC2)c1 962711902 QCYJBVMDKJJMPR-DWXRJYCRSA-N 451.563 5.313 10 1 JKCF Cn1c2ccccc2c2cc(/C=C3\SC(=S)N(c4cccc(C(F)(F)F)c4)C3=O)ccc21 1857579435 GYRVCWLMPUMNQA-MTJSOVHGSA-N 468.525 6.756 10 1 JKCF Oc1cc(O)cc(C=Cc2cc3c(cc2O)O[C@H](c2ccc(O)c(O)c2)[C@@H]3c2cc(O)cc(O)c2)c1 2356599202 QOBRIVOFSCJJOV-VSGBNLITSA-N 486.476 5.062 10 1 JKCF CN1c2ccccc2C(=O)N2CCc3c(n(C(=O)c4ccc(Cl)cc4Cl)c4ccccc34)[C@@H]21 64453582 QOOLXKNUAFJGLD-XMMPIXPASA-N 476.363 5.784 10 1 JKCF CC1(C)C(=O)CC[C@]2(C)[C@@H]1CC[C@]13C=C(COC(=O)/C=C/c4ccc(O)c(O)c4)[C@H](CC[C@@H]21)C3 198396254 XIQQBVLJVNOJJU-JDKMDWHDSA-N 464.602 5.802 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3ccc(-c4ccc(N)c(N)c4)cc3[nH]1)[C@@H]1CC=C[C@@H]21 587277571 YQKCNEHUVPMYQC-GAKIBJFNSA-N 452.518 5.437 10 1 JKCF Cc1ccc([C@]2(c3ccccc3Cl)N[C@H](C)Cc3ccc(F)c(Br)c32)c(O)c1 587695519 KEAYKEQNLAUPJQ-FATZIPQQSA-N 460.774 6.082 10 1 JKCF COc1ccc(C[C@]2(c3ccc(OC)cc3O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587808011 MRTIPRDMCVUQMM-SGANQWHYSA-N 486.381 5.332 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(C34CC5CC(CC(C5)C3)C4)ccc2O)N1 587822657 QCOLCEBFTBELNS-IQRJJLIGSA-N 470.426 6.385 10 1 JKCF Cc1ccc(S(=O)(=O)Oc2ccc(NCc3ccccc3)c3c2C(=O)c2ccccc2C3=O)cc1 299825612 MDAPFPOWWAIRNU-UHFFFAOYSA-N 483.545 5.150 10 1 JKCF CCOc1cc(Br)cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1O 587676196 CRXGFXUYJGLLNH-XLFHBGCDSA-N 459.153 5.079 10 1 JKCF CCN1CCN(c2ccc([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c(Cl)c2)CC1 587700547 ZEUSCVNRKVADOL-PEBXRYMYSA-N 466.826 5.007 10 1 JKCF Cc1c(OCc2ccccc2)ccc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1O 587804425 ZLMZKCUHRPKPAT-MQNRADLISA-N 470.382 5.979 10 1 JKCF Cc1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(N3CCN(C)CC3)c(Br)c2)s1 587936041 JLFQBSJNDIFKHN-UHFFFAOYSA-N 488.451 5.046 10 1 JKCF CC1(C)CC(=O)c2cc(-c3ccc(F)cc3)n(-c3cccc(-c4cccc(C(=O)O)n4)c3)c2C1 587938231 RFNFYJPSTPTTJX-UHFFFAOYSA-N 454.501 6.199 10 1 JKCF COc1cc(NS(=O)(=O)c2ccc(N)cc2)ccc1Nc1c2ccccc2nc2ccccc12 26849463 LOZDAXYASZUZMQ-UHFFFAOYSA-N 470.554 5.523 10 1 JKCF O=C(OC/C=C\c1ccccc1)c1ccccc1NS(=O)(=O)c1cc(Cl)cc(Cl)c1O 28951435 BLNPAZMYBUECNX-TWGQIWQCSA-N 478.353 5.370 10 1 JKCF Oc1ccc(Br)cc1CN1CCN(c2nc(-c3ccccc3)nc3ccccc23)CC1 95593743 UBYXRHQNLBVOIJ-UHFFFAOYSA-N 475.390 5.087 10 1 JKCF CC(C)C[C@H](Cc1cccc(Br)c1)c1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O 586982885 RGWZEABDLLJVPA-QGZVFWFLSA-N 487.397 6.473 10 1 JKCF CC(C)(C)OC(=O)N[C@]1(c2nc3ccc(Oc4ccc(N)cc4)cc3[nH]2)[C@H]2CCCO[C@@H]2C1(C)C 587240074 QVANDXUZCPYRFQ-JNMBUGSCSA-N 478.593 5.492 10 1 JKCF CCCc1c(O)ccc2c1O[C@@](C)(c1c(C)[nH]c(N=Nc3cccc(C(=O)O)c3)c1C)CC2=O 587482321 IPUDRBCNUVCLFC-AREMUKBSSA-N 461.518 6.284 10 1 JKCF Cc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)n1-c1ccc(C(C)C)cc1 587578929 SJUNSGZALWSTBD-WNJJXGMVSA-N 453.538 6.626 10 1 JKCF Cc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1cccc2ccccc12 587750567 ITXFDTGKHVXJDG-WZQKQDCOSA-N 463.394 6.773 10 1 JKCF COc1ccc(Br)c(-c2nc(-c3cc(C)n(-c4cccc(SC)c4)c3C)cs2)c1 587924315 RPRXEAWUQNQJSD-UHFFFAOYSA-N 485.472 7.378 10 1 JKCF CCOC(=O)[C@]1(N)[C@H]2C[C@@H](C[C@@H]2c2cccc(Nc3ccc(N)cc3)c2)[C@@H]1Sc1ccccc1 1857597417 UNERZHAOJDVDOW-JBIVFLPHSA-N 473.642 5.557 10 1 JKCF CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(=O)C(C)C)Cc2ccccc2)c1 13863487 NGJTWMLGMSPEFY-QNEJGDQOSA-N 496.015 5.224 10 1 JKCF CC(C)=CCC/C(C)=C/Cc1c(O)c(O)cc2c(=O)c3c(O)c(CC=C(C)C)c(O)cc3oc12 15253951 QRQRZDHZRAXLKZ-LICLKQGHSA-N 464.558 6.513 10 1 JKCF biogenic,in-vitro O=C(C1CC1)[C@H](c1ccccc1F)N1C(=O)S/C(=C\c2ccc(N3CCCCC3)cc2)C1=O 103264254 VUZZFLIUSGIMFI-AEUZFIIDSA-N 464.562 5.573 10 1 JKCF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(c1ccc(Cl)cc1)c1ccc(O)c(O)c1 587543334 BINDAZMXRQGXMC-OZXSUGGESA-N 460.869 5.362 10 1 JKCF Cc1ccc2c(c1)C(=O)[C@]1(N[C@H](C)Cc3ccc(F)c(Br)c31)[C@H](c1ccc(O)c(O)c1)O2 587832282 JHNBGMKWMPJHJI-AQILLEIESA-N 498.348 5.054 10 1 JKCF COc1cccc(COc2c(-c3ccc(OCCOCCN=[N+]=[N-])cc3)oc3ccccc3c2=O)c1 1857656420 VVIGJSJSXWHMGZ-UHFFFAOYSA-N 487.512 5.753 10 1 JKCF COc1ccc([C@H]2Sc3ccc(Cl)cc3-n3c(CN4CCOCC4)ccc3[C@H]2OC(C)=O)cc1 26747498 KIRQPXKEKDSZNI-CLJLJLNGSA-N 499.032 5.423 10 1 JKCF COc1ccc(C(=O)c2ccccc2-c2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)cc1F 587143606 AREVFSYHSHKVLE-UHFFFAOYSA-N 476.463 5.384 10 1 JKCF O=Cc1ccc(-c2ccc(C3=S=C([C@H]4CC(=O)c5ccc6c(c5O4)CCCC6)C=C3)s2)s1 587532078 OMOVHYVBSICTAC-HXUWFJFHSA-N 476.644 6.198 10 1 JKCF CC1(C)CCC[C@]2(C)c3cc(O)c(O)cc3[C@]3(C[C@@H]12)Oc1ccccc1C(=O)[C@@H]3C(=O)c1ccco1 587613282 XXDSIVTUSMPVGT-CYZBZIJESA-N 486.564 6.148 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1cc(Cl)ccc1Oc1cc(O)cc(O)c12 587697647 MGBSGPVCVIIJQK-STFLBKPXSA-N 476.729 5.585 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)N1 587747377 NETGPQDEZYCDQU-PEBXRYMYSA-N 462.363 5.284 10 1 JKCF COc1ccc(/C=C/[C@]2(c3ccc(N(C)C)cc3)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587752252 DNLWSYPISQGDRP-MZJGZTOHSA-N 495.436 6.154 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C(c3ccccc3)Oc3cc(O)cc(O)c32)N1 587837299 FODKBPKQGDROAQ-OZAJXLCCSA-N 468.322 5.211 10 1 JKCF COc1cc2c(cc1OC)[C@@]1(CCCc3c1cc(-c1ccccc1)n3-c1ccc(F)cc1)N(C)[C@H](C)C2 962639622 QJENZWRYXJRPRB-XFSFLGPDSA-N 496.626 6.757 10 1 JKCF CN(C)c1ccc(CNC(=O)[C@H]2Cc3c(-c4ccccc4Oc4ccccc4)ccnc3O2)cc1 61906702 ODEQYJREHGKDPA-HHHXNRCGSA-N 465.553 5.227 10 3 JKCF Cc1cc(NCC(=O)N[C@@H](c2cccc(F)c2)c2cc(Cl)c3cccnc3c2O)ccc1Cl 40914600 GIFLHDNYKQMLOA-QHCPKHFHSA-N 484.358 6.012 10 1 JKCF Cc1cccc(C(=O)C[C@@]2(c3ccccc3O)N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587830962 GOZAKBSHTVSEBN-CPJLOUKISA-N 468.366 5.653 10 1 JKCF COc1cc2c(cc1OC)[C@@]1(CCCc3c1cc(-c1ccccc1)n3-c1ccc(F)cc1)N(C)[C@@H](C)C2 962639599 QJENZWRYXJRPRB-GFJKYASSSA-N 496.626 6.757 10 1 JKCF COc1ccc(NC(=S)N2N=C(c3c(O)cccc3OC)C[C@H]2c2cccc3ccccc23)cc1 1772576551 FXWPOUNPQDONAM-DEOSSOPVSA-N 483.593 6.111 10 1 JKCF Oc1ccccc1[C@H]1CC(c2ccccc2)=NN1c1nc(-c2ccc(Br)cc2)cs1 1857582982 BHSRFQKIXPKIQC-JOCHJYFZSA-N 476.399 6.634 10 1 JKCF Cc1ccc(-c2cc(Br)ccc2OCc2ccccc2)n1-c1cc(N)cc(C(=O)O)c1 28819027 OFERMMQWYSGBQC-UHFFFAOYSA-N 477.358 6.075 10 1 JKCF CC(C)Oc1c(Br)cc(Nc2cccc(C(=O)O)c2)c2c1C(=O)c1ccccc1C2=O 95561034 JAOAECBQECSWBJ-UHFFFAOYSA-N 480.314 5.454 10 1 JKCF Oc1ccc2ccccc2c1[C@@H](Nc1nc2ccccc2s1)c1cccc(Br)c1 169351639 VDKAHIHBTAIKRG-QHCPKHFHSA-N 461.384 7.119 10 1 JKCF COc1ccc2c(c1)CC[C@@H]1CN(CC[C@H]3CC[C@H](NC(=O)c4ccc5ncccc5c4)CC3)CCN21 253638619 MOCJUYFHWOGASB-GDKKVTFASA-N 498.671 5.059 10 1 JKCF CC(C)(C)OC(=O)N[C@]1(c2nc3ccc(Oc4ccc(N)cc4)cc3[nH]2)[C@@H]2CCCO[C@H]2C1(C)C 587240077 QVANDXUZCPYRFQ-ZHCYEPILSA-N 478.593 5.492 10 1 JKCF CCCCNc1ccc(NCCCC)c2c1C(=O)c1ccccc1[C@@]21CC(=O)c2cc(C)cc(N)c2O1 587385078 BKKADONPOFROJP-HKBQPEDESA-N 497.639 6.455 10 1 JKCF CN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2Cc2cccc(OC(=O)c3ccccc3)c2)cc1 73197892 CHYSCSIAUBDUAX-UHFFFAOYSA-N 491.636 6.693 10 1 JKCF CC[C@H](C)Cn1c(-c2ccc(N3CCCC3)cc2)nc2c(NCc3ccccc3C)ncnc21 82180217 TWLAVEFFOHHLPV-FQEVSTJZSA-N 454.622 6.060 10 1 JKCF O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2cccc(Oc3cccc(Cl)c3)c2)SC1=S 96923600 LSYQEQADGPAMNF-ODLJZMMESA-N 496.009 6.029 10 1 JKCF CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@H](C)/C=C/[C@@]12O[C@@]1(C)C(=O)c1ccccc1C2=O 169311091 WKVUPNLGKXBMIS-RWLUUDFBSA-N 466.706 8.225 10 1 JKCF Cc1nc(COc2cccc(-c3nc4ccc5c(c4[nH]3)C(=O)c3ccccc3C5=O)c2)cs1 587019997 BCTFSFWUSNZGHC-UHFFFAOYSA-N 451.507 5.349 10 1 JKCF CCCc1cc(=O)oc2cc(O[C@H](C)c3nc4ccc(Oc5ccc(N)cc5)cc4[nH]3)c(Cl)cc12 587078067 GPNDDYFVRMSHKM-OAHLLOKOSA-N 489.959 6.790 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cc(Br)c(C)c(C)c3[nH]1)[C@H]1CC=C[C@H]21 587271906 LHRLEGGPYDNCHE-GXZWQRSESA-N 453.340 5.985 10 1 JKCF Cc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)n1-c1cccc([N+](=O)[O-])c1 587574640 GCVNTHNLPZHDMB-ZEQKJWHPSA-N 456.454 5.411 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)N1 587748450 USRKEOVURFNQBP-RCDICMHDSA-N 462.363 5.284 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc(-c4ccc(NC(=O)c5ccco5)cc4)n3)c2C)c1 587924192 KUVOLKDHLXNYNI-UHFFFAOYSA-N 485.634 7.452 10 1 JKCF COc1ccc(-c2ccc(CCC(=O)O)n2-c2cccc(Cl)c2Oc2ccccc2OC)cc1 587940343 ILVZSYDGHCMTRJ-UHFFFAOYSA-N 477.944 6.624 10 1 JKCF COc1cc(O)c(C2=NN(C(=S)Nc3ccccc3)[C@H](c3cccc4ccccc34)C2)c(OC)c1 1772578315 HSWCAEOLCLCOMX-DEOSSOPVSA-N 483.593 6.111 10 1 JKCF COc1ccc(NC(=S)N2N=C(c3ccc4ccccc4c3O)C[C@@H]2c2cccc(OC)c2)cc1 1857595541 DHTVTPBUORYDTP-AREMUKBSSA-N 483.593 6.111 10 1 JKCF O=C1c2ccccc2N(Cc2ccccc2O)C1(Cc1ccccc1O)Cc1ccccc1O 14826900 DSULLBIAVIBUDG-UHFFFAOYSA-N 451.522 5.231 10 1 JKCF biogenic Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3ccc(Br)cc3)cc2)cc1 66104852 FGBYYIZFRTUYTL-UHFFFAOYSA-N 458.281 6.570 10 1 JKCF CCN(CC)CCCOc1ccc(N2C(=O)/C(=C/C=C/c3ccc(N(C)C)cc3)SC2=S)cc1 84689423 GHLJSTSRXMJLIB-SLCUZYPHSA-N 495.714 5.825 10 1 JKCF CNc1ccc(NC)c2c1C(=O)c1ccccc1[C@]21N[C@H](C)Cc2ccc(F)c(Br)c21 587744735 SPRBMVVLKDJUQS-YMXBGEKHSA-N 480.381 5.042 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](/C=C\c2ccccc2)(c2ccc(O)c(O)c2O)N1 587822002 KZGLQWCVCMCYGT-GINTZFMXSA-N 470.338 5.196 10 1 JKCF Oc1ccc(F)cc1[C@@]1(c2cnn(-c3ccccc3)c2)c2ccsc2CCN1Cc1ccco1 962709049 QRFYDEQTHLSABN-HHHXNRCGSA-N 471.557 5.722 10 1 JKCF O=C(Nc1nc2cc(O)c(O)cc2s1)c1ccccc1Sc1ccc(C(F)(F)F)cc1 1857581270 WGUPAQJNOSUNBA-UHFFFAOYSA-N 462.474 6.130 10 1 JKCF CCc1nc2c(C)cc(C)nc2n1Cc1ccc(N(CC(C)C)[C@@H](C(=O)O)c2ccccc2)cc1 13732477 NTURMOAHSWNKGC-HHHXNRCGSA-N 470.617 5.947 10 1 JKCF CCN(CCCNc1c2ccc(OC)cc2nc2ccc(C(F)(F)F)cc12)Cc1ccccc1O 40568655 LFNAZWRHTSKNKM-UHFFFAOYSA-N 483.534 6.445 10 1 JKCF CCN(CC)c1cc(C)c(Nc2ccnc(N3CCN(c4ccc(OC)cc4)C(C)(C)C3)n2)cc1C 53193306 VZQNJZHDCDKTSG-UHFFFAOYSA-N 488.680 5.797 10 1 JKCF O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C\c2ccc(OCc3cccc(F)c3)cc2)SC1=S 84731033 LIJIYHNXITWAOY-GQBVICOWSA-N 493.581 5.302 10 1 JKCF O=C(CCn1c2c(c3ccccc31)CCCC2)/N=N/c1c(O)[nH]c2ccc(Br)cc12 103965901 XZAXEOPUKBIKNM-CYYJNZCTSA-N 465.351 6.170 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cc(Cl)cc(Br)c3[nH]1)[C@@H]1CC=C[C@H]21 587272411 SBMHGLSPKSTHLH-JCGVRSQUSA-N 459.731 6.022 10 1 JKCF Cc1ccc([C@H]2N[C@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)n1-c1ccc(Cl)cc1 962708734 KTUYJNJGOYKHEE-ICSRJNTNSA-N 452.835 5.285 10 1 JKCF COc1ccc(Cl)c2c1CCN[C@]21CCCc2c1cc(-c1ccccc1)n2-c1ccccc1 963256204 BWPKOCBBGFZLDB-LJAQVGFWSA-N 455.001 6.532 10 1 JKCF COc1cc(OC)c(C/C=C(\C)CCC=C(C)C)c(C(=O)Nc2ccc(O)c(O)c2CC=C(C)C)c1 1772655065 CCQIQZBBCSLHFN-CIAFOILYSA-N 493.644 7.111 10 1 JKCF Cc1c(Cl)cccc1NS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccc(C(=O)O)cc1)N2 13152913 WWNZEBNZUMPJOU-DFIYOIEZSA-N 495.000 5.974 10 1 JKCF C[C@@]1(c2ccc(Cl)c(Cl)c2O)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962921024 FRPHEWURTZSVIC-CVDCTZTESA-N 460.313 5.059 10 1 JKCF Oc1cc(O)cc(C=Cc2ccc3c(c2)O[C@@H](c2cc(O)cc(O)c2)[C@H](c2ccc(O)c(O)c2)O3)c1 2356773962 NKUZVJOKTLLGKC-NSOVKSMOSA-N 486.476 5.344 10 1 JKCF Cc1ccc(-n2nc(C)c(/N=N/c3c(O)cc(S(=O)(=O)O)c4ccccc34)c2O)cc1C 27108427 DSVFVMCRWYQVIP-WCWDXBQESA-N 452.492 5.024 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)c2ccc(F)cc2)(c2ccccc2O)N1 587729041 GIPMZHBYDYDNFS-SHACYNPGSA-N 472.329 5.484 10 1 JKCF Cc1c(O)c([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc2c3c(c(=O)oc12)CCCC3 587839536 SUBMDKVCANKQGQ-VDBVYFBLSA-N 486.381 5.385 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc(-c4cccc(-c5nnc(N)o5)c4)n3)c2C)c1 587924067 BXJYTMKDMPAKRZ-UHFFFAOYSA-N 459.600 6.239 10 1 JKCF C[C@]1(c2ccc(N3CCOCC3)c(Br)c2)c2ccsc2CCN1Cc1ccco1 962712753 VVFCLRMSXUEAAK-QHCPKHFHSA-N 473.436 5.262 10 1 JKCF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(C=C(c3ccc(O)c(O)c3)Oc3c2ccc2ccccc32)N1 962947718 OHCCCBJABJDKOK-PLTNMMHCSA-N 474.560 6.334 10 1 JKCF COc1cc(N(Cc2cccc(SC(F)(F)F)c2)C[C@@H](O)C(F)(F)F)cc(OC)c1OC 589285 PKXHKSUTOFGDQB-QGZVFWFLSA-N 485.446 5.254 10 1 JKCF COc1ccc([C@H]2COc3cc4c(c(O)c3C2=O)C=C[C@](C)(CCC=C(C)C)O4)c(O)c1O 14559508 BFGWTNSLVFLZPM-QUGAMOGWSA-N 452.503 5.082 10 1 JKCF biogenic CCN(CC)CCCOc1ccc(N2C(=O)/C(=C/c3ccc4ccccc4c3)SC2=S)cc1 84689425 FSBQSFQHTPOWDL-PLRJNAJWSA-N 476.667 6.356 10 1 JKCF Cc1cc2c(cc1-n1c(C)cc([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c1C)OCCO2 587750200 HEJXQPJXTCYUSI-DLUDVSRJSA-N 485.397 5.699 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc(CCN4C(=O)c5ccccc5C4=O)n3)c2C)c1 587924262 OVPZQLHQCPSRKG-UHFFFAOYSA-N 473.623 5.778 10 1 JKCF Cc1c([C@@H]2c3ccc4c(c3CCN2C(=O)OC(C)(C)C)NCCC4)c2cc(OC(C)C)ccc2n1C 961746301 CQUJWAVCOABPRX-NDEPHWFRSA-N 489.660 6.515 10 1 JKCF COc1cccc(CNCCCNc2ccnc3cc(Cc4cccc(C(F)(F)F)c4)ccc23)c1O 72124375 HQXVUCMXZQXORM-UHFFFAOYSA-N 495.545 6.150 10 1 JKCF COc1cc(-c2ccc(C)n2-c2ccc(-c3nc4ccccc4s3)cc2)cc(OC)c1OC 96933002 KOESZSOALZDQEN-UHFFFAOYSA-N 456.567 6.755 10 1 JKCF COc1cc2c([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c(C)n(C)c2cc1Br 587495945 HCIXKQRTWSZSRF-JOCHJYFZSA-N 454.364 5.843 10 1 JKCF Cc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1ccc(N(C)C)cc1 587750076 GJHGVDIYEAAFQL-BSEYFRJRSA-N 456.403 5.685 10 1 JKCF CC[C@@H](OC(=O)c1ccccc1)c1nc(-c2cc(C)n(-c3cccc(SC)c3)c2C)cs1 587924279 POUZEAGFOPQKOI-XMMPIXPASA-N 462.640 7.248 10 1 JKCF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@@H]1CCCN=[N+]=[N-] 962993080 YYHQQIOVPULNCZ-FQEVSTJZSA-N 456.930 5.147 10 1 JKCF COc1cccc(NC(=S)N2N=C(c3ccc(OC)cc3O)C[C@H]2c2cccc3ccccc23)c1 1772632871 OIWJNRBLSADXNK-SANMLTNESA-N 483.593 6.111 10 1 JKCF COc1ccc([C@@H]2Sc3ccccc3-n3c(CNCCc4ccc(OC)c(OC)c4)ccc32)cc1 13651966 FUMZQPBWMHAUOB-LJAQVGFWSA-N 486.637 6.031 10 1 JKCF CCOC(=O)[C@@]1(N)[C@H]2C[C@H](c3cccc(Nc4ccc(N)cc4)c3)[C@H](C2)[C@@H]1Sc1ccccc1 169308351 ABIZFOLNWICUKV-QGBQMEQISA-N 473.642 5.557 10 1 JKCF CCN(CC)c1ccc(N=Nc2ccc(-c3cc4c5c(cccc5n3)C(=O)c3ccccc3-4)cc2)cc1 587104392 QXLHHORXYQEALI-UHFFFAOYSA-N 482.587 8.375 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cc(Br)cc(C(=O)O)c3[nH]1)[C@H]1CC=C[C@@H]21 587271583 GZFMIWDMDQIECL-NQCMUKECSA-N 469.295 5.067 10 1 JKCF Cc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)n1-c1ccc(Br)cc1 587538365 ADZKTPMEPKFOBY-OZXSUGGESA-N 490.353 6.265 10 1 JKCF CCC(C)(C)c1cc(C(C)=O)c(O)c([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587819484 AHNNFPJZBXPSNY-YEBMWUKDSA-N 462.403 5.982 10 1 JKCF Cn1cccc1CN1CCc2sccc2[C@]1(Cc1ccc(Cl)cc1)c1c(O)cc(O)cc1O 962402032 YSCFAUWKJUDSMY-AREMUKBSSA-N 481.017 5.401 10 1 JKCF O=C1N[C@@](c2ccc(N3CCCC3)cc2)(c2ccsc2)CC(O)=C1Sc1ccccc1Cl 1857545976 VOAILVZOBZWPFK-VWLOTQADSA-N 483.058 6.327 10 1 JKCF COc1cccc2c(Nc3cccc(-c4nc5cccc(C(N)=O)c5[nH]4)c3)c3ccccc3nc12 1857749740 HTYDWJGHSGDUOP-UHFFFAOYSA-N 459.509 5.782 10 1 JKCF CCCN1CCN(c2ccc(C3=C[C@@]4(CCc5cc(O)ccc54)c4ccc(O)cc43)cc2)CC1 13587760 AIZGKJBPSPHWDX-SSEXGKCCSA-N 452.598 5.307 10 1 JKCF Oc1cccc(N2CCc3cc(O)ccc3[C@H]2c2ccc(N3CCN(C4CCCCC4)CC3)cc2)c1 13607760 NYTXFAONXOFVQE-WJOKGBTCSA-N 483.656 5.705 10 1 JKCF CCOc1ccc(N2CC(Oc3ccc([C@H](C)CC(=O)c4csc(NC(C)=O)n4)cc3)C2)cc1 96173006 DZFJEHQGJDJNAD-QGZVFWFLSA-N 479.602 5.144 10 1 JKCF CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@](C)(F)/C=C/[C@@]12O[C@@]1(C)C(=O)c1ccccc1C2=O 169360716 UGWHWCYPGVOKBI-UVMDGLDMSA-N 484.696 8.317 10 1 JKCF COc1ccc([N+](=O)[O-])cc1-n1c(C)cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C 587747475 OBPXWRKRQAPRQM-DAOPMYJZSA-N 488.357 5.536 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@@H]3C(C)(C)CCC[C@]3(C)c3cc(O)c(O)cc32)N1 587830899 FLZQOBSDXJQVRH-QVQIIHAMSA-N 488.441 6.265 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C(c3ccccc3)Oc3cccc(O)c32)N1 587838570 OAJIQMVUGXIVOD-JBEBIEQOSA-N 452.323 5.505 10 1 JKCF COc1cc(O)c2c(c1)OC=C(c1ccc(O)cc1)[C@]21N[C@H](C)Cc2ccc(F)c(Br)c21 587839163 QTXUDEXEPVDZGN-YMXBGEKHSA-N 498.348 5.219 10 1 JKCF O=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1-c1ccc(Oc2ccc(F)cc2)c(F)c1 587946264 UCQAAVISMHILPJ-UHFFFAOYSA-N 453.872 6.885 10 1 JKCF CC(C)=CCC[C@@]1(C)C=Cc2c(c(CC=C(C)C)c(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc23)C1 2356409422 IMAJGTFHQGDGIO-HKBQPEDESA-N 486.608 7.408 10 1 JKCF O=S(=O)(Nc1ccc(O)c(-c2c(O)ccc3ccccc23)c1)c1cc(Cl)ccc1Cl 1213187 KDKVLAFZMJRTEA-UHFFFAOYSA-N 460.338 6.026 10 1 JKCF in-vitro COC(=O)c1cc(C(=CCCN=[N+]=[N-])c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC 5848600 GNCVFLHSYVGQQA-UHFFFAOYSA-N 494.331 5.716 10 1 JKCF CC1=NN(c2ccccc2)C(=O)[C@@H]1/N=N/c1ccc(S(=O)(=O)Nc2scc(C)c2C)cc1 44201682 DKUQAKGWVGGSBA-BBJJLJPOSA-N 467.576 5.041 10 1 JKCF Oc1ccc2oc(-c3ccc(Cl)c(Cl)c3)cc2c1CN1CCC(N2CCCCC2)CC1 169349588 IFIUNZDLQVRTKV-UHFFFAOYSA-N 459.417 6.563 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2cnn(-c3ccccc3)c2)(c2cc(F)ccc2O)N1 587731292 LAXSZQIABNKZPW-ODCWNRFASA-N 496.355 5.445 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc(-c4cccc(Br)c4)n3)c2C)c1 587924138 HKZXXJCHBLVRFR-UHFFFAOYSA-N 455.446 7.369 10 1 JKCF CCN1CCc2c(c3cc(F)ccc3n2CCC(=O)N2c3ccccc3Sc3ccccc32)C1 1772593545 QYPVYJBBRGPPKK-UHFFFAOYSA-N 471.601 6.378 10 1 JKCF CC(C)c1cc2c(c(O)c1O)C1=CCC[C@@](C)(COC(=O)c3ccc(O)c(O)c3)[C@@]1(C)C=C2 13299298 VIWAYXHMGDZRSR-SVBPBHIXSA-N 450.531 5.706 10 1 JKCF biogenic Nc1ccc(O[C@@H](CCC(=O)C2CCN(c3ccc(F)cc3)CC2)c2ccc(F)cc2)cc1 27629236 PNHURRRAFAMIEL-MHZLTWQESA-N 450.529 5.933 10 1 JKCF CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)C[C@@H](F)[C@@]12O[C@@]1(C)C(=O)c1ccccc1C2=O 169311914 WTGQWLUSXMCIFY-KYZVDIRXSA-N 486.712 8.397 10 1 JKCF CCCOc1cccc(F)c1-c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccccc3c2N)cn1 201506767 JDFFPIOPFLACCU-ZQHSETAFSA-N 480.521 6.074 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3c(Br)cnc(Cl)c3[nH]1)[C@H]1CC=C[C@H]21 587271780 IKTUFQMPPILXCN-PGUXBMHVSA-N 460.719 5.417 10 1 JKCF C[C@]1(c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](C(=O)O)N3)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587349722 QLDYFEKTOPNLND-OIHZMCLFSA-N 485.511 5.344 10 1 JKCF COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(Br)cc2nc2c(C)cccc12 26937548 MVKLKJAUOMQWFK-UHFFFAOYSA-N 486.391 5.583 10 1 JKCF COc1ccccc1NC(=S)N1N=C(c2ccc(O)c(C)c2)C[C@@H]1c1c(Cl)cccc1Cl 28653378 FIUZVDREGCVCRT-HXUWFJFHSA-N 486.424 6.564 10 1 JKCF CN(CCCCC1(C)COC(c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)OC1)c1ccccn1 29219920 OGZHCKXYCMLWJI-UHFFFAOYSA-N 482.628 6.497 10 1 JKCF CCC[C@]12C[C@H](O[C@H](C)[C@H]1O)c1cc(Cl)c3c(c1N2)C(=O)c1ccc2cc(C)ccc2c1C3=O 83921204 FZQRJKWDBLIHPW-HFIFXEDBSA-N 475.972 5.752 10 1 JKCF in-vitro CC(=O)Oc1ccc2ccccc2c1/N=N/c1ccc(C2=N/C(=C/c3ccc(F)cc3)C(=O)O2)cc1 95602255 XIFFGWZICDAOQA-IPMXNFBBSA-N 479.467 6.664 10 1 JKCF C[C@]12CC[C@@H]3c4ccc(O)c(O)c4CC[C@H]3[C@@H]1Cc1c2nc2ccc(O)c3c2c1-c1ccccc1C3=O 586992298 UUVXMZQNJBULBO-VDVHEEJNSA-N 489.571 6.133 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](Cc2ccc(F)cc2)(c2ccc(O)cc2O)N1 587735891 RHCAMZTYCRJBNZ-ZAMGYDSWSA-N 460.318 5.159 10 1 JKCF Oc1ccc(Cl)cc1[C@@H]1C=C(c2ccc3c(c2)OCO3)N[C@@H](c2ccc(C(F)(F)F)cc2)N1 2935654 PWJXIDWHNKJAMM-WMZHIEFXSA-N 474.866 5.767 10 1 JKCF O=C(O)c1cc(-c2ccc(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)o2)cnc1Cl 45287804 CLYFTICOIPFDBD-WQRHYEAKSA-N 470.959 5.137 10 1 JKCF Cc1cc(Cl)cnc1N[C@@H](c1cc(C(F)(F)F)ccc1Cl)c1ccc2cccnc2c1O 203771369 RCGJZGRXRZVCHV-HXUWFJFHSA-N 478.301 7.171 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(-c3ccc(C(F)(F)F)cc3)c2O)N1 587711225 GQMANSXPJUNXNY-QKVFXAPYSA-N 480.299 6.603 10 1 JKCF CC(C)CCOc1cccc2c1C(=O)c1c(OCCC(C)C)cc(NC(=O)CN=[N+]=[N-])cc1C2=O 1857594155 YCFLVRHBYDFQNQ-UHFFFAOYSA-N 478.549 5.561 10 1 JKCF Cc1ccc2ccc(CNCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c(O)c2n1 53230203 KDCDKEGHPMCTKJ-UHFFFAOYSA-N 496.699 7.218 10 1 JKCF CCN(CC)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(C(C)C)cc2)cc1 95585938 HGJIZKBPLUWBIF-UHFFFAOYSA-N 450.648 6.047 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cc(C(F)(F)F)cc(Br)c3[nH]1)[C@H]1CC=C[C@H]21 587271964 MCUYIWUFDAAPBH-LXIYXOSZSA-N 493.283 6.387 10 1 JKCF CCCc1c(O)ccc2c1O[C@@H](c1cc(C)n(-c3ccccc3Br)c1C)CC2=O 587457797 NLYNMXWOEWRGPK-HSZRJFAPSA-N 454.364 6.221 10 1 JKCF Cc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1ccc(F)c(F)c1F 587719849 MAWHPSNZNWKARP-STFLBKPXSA-N 467.304 6.037 10 1 JKCF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)Cn1c2c(c3ccccc31)CCCC2 587863382 YWLUXOHQWPINTC-UHFFFAOYSA-N 453.464 5.751 10 1 JKCF Cc1cc2nc(N3C(=O)/C(=C/c4ccc(N(C)C)cc4)N=C3c3ccccc3)sc2cc1C 5596604 WWBRZORRLLDPIU-KQWNVCNZSA-N 452.583 5.814 10 1 JKCF CC(C)(C)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc(C(C)(C)C)c1O 103275233 DWACTAZCSLCJCE-BYYHNAKLSA-N 466.607 6.598 10 1 JKCF Cc1sc2c(c1C)C(=O)N/C(=C/S[C@H](C)c1nc3ccc(Oc4ccc(N)cc4)cc3[nH]1)N2 587031210 MFFRARXMFXCODU-LPKQHDGYSA-N 477.615 6.064 10 1 JKCF CC[n+]1c(/C=C/C=C2/N(C)c3ccccc3C2(C)C)n(-c2ccccc2)c2cc(Cl)ccc21 1920787 AOGKHZAXGNKOMP-UHFFFAOYSA-N 455.025 6.916 10 1 JKCF Oc1cc(O)cc([C@@H]2c3c(/C=C\c4ccc(O)c(O)c4)cc(O)cc3O[C@H]2c2ccc(O)c(O)c2)c1 12153812 MTYSFTYBAMMIGE-BEWIEEJISA-N 486.476 5.062 10 1 JKCF COc1cc(C2=N[C@@H](N)OC(c3ccc(Nc4c5ccccc5nc5ccccc45)cc3)=C2)ccc1O 84688612 IAELPEBEQLVZBS-SSEXGKCCSA-N 488.547 5.949 10 1 JKCF Cc1ccc(-c2n[nH]c3nc4c(c(-c5ccc([N+](=O)[O-])cc5)c23)C(=O)C(=O)c2ccccc2-4)cc1 103266867 IFPCJJFJLMERKK-UHFFFAOYSA-N 460.449 5.555 10 1 JKCF Nc1ccc(Oc2ccc3nc([C@@H]4C[C@H]5CCCC[C@@H]5N4S(=O)(=O)c4ccccc4)[nH]c3c2)cc1 586958248 HBVPPVBWZOLPDO-LROUJFHJSA-N 488.613 5.632 10 1 JKCF Cc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)n1-c1cc(Cl)cc(Cl)c1 587544421 DOVFPZDOIKSYPC-BVAGGSTKSA-N 480.347 6.809 10 1 JKCF Cc1cc([C@@]2(CN3CCCC3)NCCc3cccc(-c4ccccc4)c32)c(C)n1-c1ccc(F)cc1 962660384 IOUPZXZOJFYDGY-JGCGQSQUSA-N 479.643 6.385 10 1 JKCF Cc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1ccc(Br)cc1 587683584 UUWMITOVXWFALG-IPQOISQHSA-N 492.230 6.382 10 1 JKCF CC(C)=CC[C@@H]1C(=O)c2ccccc2C(=O)[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587823785 ROKNTWAMKJEUBH-NDGOPHNLSA-N 456.355 5.369 10 1 JKCF CCN(Cc1ccccc1)c1ccc([C@H]2N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)cc1 963166972 CYPLRCPZBVHZJC-BJKOFHAPSA-N 488.937 6.074 10 1 JKCF CC(C)(C)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)c(O)c1 963448464 OPCKEIYTIZUGHJ-JYFHCDHNSA-N 468.553 5.412 10 1 JKCF Oc1cc(O)cc([C@H]2c3c(O)cc(C=Cc4ccc(O)c(O)c4)cc3O[C@H]2c2ccc(O)c(O)c2)c1 2356391481 XJBJJBZEDZWJKP-XCZPVHLTSA-N 486.476 5.062 10 1 JKCF c1ccc2c(NCCCCNCCCNc3c4ccccc4nc4ccccc34)c3ccccc3nc2c1 5208897 LWQBIDWWCLPUBL-UHFFFAOYSA-N 499.662 7.373 10 1 JKCF O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCCCc2ccncc2)cc1)C(=O)O 13782261 MTLJHRMAGRMDSH-NDEPHWFRSA-N 480.564 5.432 10 1 JKCF Cc1cc(-c2nc3cc(Oc4ccc(N)cc4)ccc3[nH]2)ccc1-c1ccc(C(=O)O)c(F)c1 587144372 JNMSTSMCTNXHEG-UHFFFAOYSA-N 453.473 6.417 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3ccc(-c4ccc(N)c(N)c4)cc3[nH]1)[C@@H]1CC=C[C@H]21 587277570 YQKCNEHUVPMYQC-ATLLOTDBSA-N 452.518 5.437 10 1 JKCF Cc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)n1-c1cccc(Cl)c1Cl 587542763 JFQFKXFQUVQXBE-NVQXNPDNSA-N 480.347 6.809 10 1 JKCF COc1cc(O)c2c(c1)OC(c1ccccc1)=C[C@@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 587837278 FFWWMKHIFNAMGM-SXBQZSJRSA-N 482.349 5.514 10 1 JKCF CCCCc1ccc(-n2c(-c3ccc(F)cc3)cc3c2CC(C)(C)CC3=O)c(Br)c1 587938085 ZFJGFSRODXWKCR-UHFFFAOYSA-N 468.410 7.544 10 1 JKCF CC(C)=CCCC(C)=CCCC(C)=CCc1c(O)cc2c(c1O)CN([C@@H](CCC(=O)O)C(=O)O)C2=O 2356424273 LTEYADKCUWEHSA-QHCPKHFHSA-N 499.604 5.333 10 1 JKCF CC(C)=CCC[C@]1(C)C=Cc2c(c(CC=C(C)C)c(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc23)O1 2356486261 LJNZTFKWWDQQRK-SSEXGKCCSA-N 488.580 6.996 10 1 JKCF CCCN(C)/N=N/c1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3nc2c1 26841174 CAVPOEOWTIEJNU-SJCQXOIGSA-N 492.605 5.852 10 1 JKCF COc1cc([C@@H](Nc2nc3ccccc3s2)c2c(O)ccc3ccccc23)cc(OC)c1OC 169351637 RQMJVVFNTKKSEM-RUZDIDTESA-N 472.566 6.382 10 1 JKCF [N-]=[N+]=NCCCCCCc1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 587260232 NWJFQMJPJIVRIG-UHFFFAOYSA-N 466.489 5.796 10 1 JKCF COC(=O)c1ccccc1-n1c(C)cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1C 587574551 BMUFATZYFBMUJL-SQHAQQRYSA-N 469.493 5.289 10 1 JKCF CC[C@@]1(c2cc(Br)cc([N+](=O)[O-])c2O)N[C@H](C)Cc2ccc(F)c(Br)c21 587675706 AXDDZZWSKPRTHG-LZVRBXCZSA-N 488.151 5.152 10 1 JKCF CC(=O)c1cccc(-n2c(C)cc([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c2C)c1 587753676 WIGDGJWSZVCUIU-OZAJXLCCSA-N 455.371 5.822 10 1 JKCF Cc1[nH]c(N=Nc2cccc(C(=O)O)c2)c(C)c1[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587794438 VADWJQQQNOTXMR-OIRASMEMSA-N 499.384 6.444 10 1 JKCF Cc1cccc(C(=O)C[C@]2(c3ccc(C)cc3O)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587824334 ZRZOSLJABHDRLK-WGDIFIGCSA-N 482.393 5.961 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@@H](c3ccccc3)Oc3cc(O)cc(O)c32)N1 587852304 ZTMNAVZMVJYHRN-VVTWNTARSA-N 470.338 5.301 10 1 JKCF Cc1ccnc2c1CCN[C@]21CC(C)(C)Cc2c1cc(C)n2-c1ccc(F)c(C(F)(F)F)c1 963076912 UELUIFBWDMZGLJ-VWLOTQADSA-N 457.515 6.009 10 1 JKCF COc1ccc([C@H]2COc3c4c(cc(O)c3C2=O)O[C@](C)(CCC=C(C)C)C=C4)c(O)c1O 15122163 UHIRAJMFBJREAS-WGDIFIGCSA-N 452.503 5.082 10 1 JKCF biogenic CC1(C)CNC(=O)c2cc(-c3ccc([N+](=O)[O-])cc3)n(-c3ccc(Br)cc3)c2C1 40873681 SAJAHGZLOCQUAS-UHFFFAOYSA-N 454.324 5.127 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cc(Br)cc(C(F)(F)F)c3[nH]1)[C@@H]1CC=C[C@@H]21 587271717 HDRUJGSKWOHWET-VFVRVIDISA-N 493.283 6.387 10 1 JKCF C[C@]12CC[C@@H]3c4ccc(O)c(O)c4CC[C@H]3[C@@H]1CC[C@]21CC(=O)c2ccc3c(c2O1)CCCC3 587533318 PJVZMYJCRNIVGG-JOPSXVKASA-N 458.598 6.237 10 1 JKCF Cc1cc(-c2csc(Cc3ccc(NC(=O)OC(C)(C)C)cc3)n2)c(C)n1-c1ccccc1F 587922808 WXFCGGPHXWGAFR-UHFFFAOYSA-N 477.605 7.295 10 1 JKCF CC(C)c1ccc(Oc2ccc(OC(=O)CSc3nnc(-c4ccc(O)c(O)c4)o3)cc2)cc1 1857632376 GTPAHHURZHOYJQ-UHFFFAOYSA-N 478.526 5.761 10 1 JKCF CC(C)=CCc1c(O)c(O)cc2c1OC(=O)c1c(cc(O)c(CC=C(C)CCCC(C)(C)O)c1O)O2 2356679988 OORBCMGHEZSSMO-UHFFFAOYSA-N 498.572 5.773 10 1 JKCF Cc1cc(O)c(C2=NN(c3ccc(S(N)(=O)=O)cc3)[C@@H](c3ccccc3Cl)C2)c(C)c1Cl 73199597 GLHKDLWFKFWBQI-HXUWFJFHSA-N 490.412 5.319 10 1 JKCF CCCN(CCC)c1ccc(OC)c2nc(-c3c(OC)cc(COC)cc3OC)c(C)cc12 95574913 OFPOQPUJMANECF-UHFFFAOYSA-N 452.595 6.009 10 1 JKCF CC(=O)N[C@](C)(c1cccc(C(F)(F)F)c1)c1nc2ccc(Oc3ccc(N)cc3)cc2[nH]1 587112347 IUTMAAWLOJTARL-HSZRJFAPSA-N 454.452 5.356 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1cc(Cl)ccc1Oc1cc(O)cc(O)c12 587698848 ORMIEWQFWTZLFO-MGUXCZDKSA-N 476.729 5.585 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](/C=C\c2ccc(N(C)C)cc2)(c2ccc(F)cc2)N1 587734384 NCYDPBANUVSLOM-MZWUXMAKSA-N 483.400 6.285 10 1 JKCF Cc1ccc([C@]2(c3cc(O)c(O)c([N+](=O)[O-])c3)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587744997 ITXUJTNEQXBGMX-ZAMGYDSWSA-N 487.325 5.042 10 1 JKCF COC(=O)[C@]1(C)CC[C@@]2(C)CC[C@@]3(C)C4=CCc5c(cc(O)c(O)c5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1 8674073 GAPWCQHXCIXKLV-GHEWQREDSA-N 466.662 6.732 10 1 JKCF CC1(CCOCc2ccccc2)C(=O)N(c2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C1=O 28520621 PDLXYDNYMGGLJH-UHFFFAOYSA-N 469.368 5.901 10 1 JKCF COc1ccc([C@H]2CC(c3ccc(O)c(C)c3)=NN2C(=S)Nc2ccccc2C)cc1OC 28653274 HGBZLVIOCRPYGL-JOCHJYFZSA-N 461.587 5.574 10 1 JKCF O=C1c2ccc(OCCCC(F)(F)F)cc2-c2nnc(-c3cccc(C(F)(F)F)c3)cc21 73196273 HPBRKKWGYAZKBJ-UHFFFAOYSA-N 452.354 6.095 10 1 JKCF COc1ccc(/C=C2\SC(c3cccc(NC(=O)C45CC6CC(CC(C6)C4)C5)c3)=NC2=O)cc1 84651923 SXNLTIPSSRLGEY-MSXFZWOLSA-N 472.610 5.911 10 1 JKCF C[C@@H](Nc1nccc(N2C(=O)OC[C@]2(C)c2ccccc2)n1)c1ccc(N2CCCCC2)cc1 218481015 YVODIRDFZUWKBG-NFQMXDRXSA-N 457.578 5.512 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3ccc(I)cc3[nH]1)[C@H]1CC=C[C@@H]21 587275869 HDKGQKRIXHIMTC-TYILLQQXSA-N 472.286 5.211 10 1 JKCF COc1ccc2c(c1OC)[C@@](c1ccc(Cl)cc1)(c1cc(Cl)ccc1O)N(C)[C@H](C)C2 962636211 YOEFLSDMIWPTAC-SGANQWHYSA-N 458.385 5.885 10 1 JKCF Cc1cc2c(n1-c1cccc(C(=O)O)c1)CC(C)(C)C[C@@]21c2cccc(Br)c2CCN1C 963268915 BCJWWVGUJDMOPI-HHHXNRCGSA-N 493.445 5.950 10 1 JKCF COc1ccc(Nc2ncnc3c2[C@H](c2ccc(O)c(O)c2)c2c(ccc4ccccc24)O3)cc1 1772590824 WBVXTKGPLIACKX-XMMPIXPASA-N 463.493 6.079 10 1 JKCF COc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccc(Cl)cc3nc2c1 26941759 XTDMDRLSVIECGW-UHFFFAOYSA-N 457.939 5.174 10 1 JKCF COc1cccc(CCc2cc(O)c(O)c(-c3cc(O)c(O)cc3CCc3cccc(OC)c3)c2)c1 85947324 BCEUHNBBZUVTTI-UHFFFAOYSA-N 486.564 5.764 10 1 JKCF Nc1ccc(CNC(=O)c2ccccc2Sc2ccc3c(/C=C/c4ccccn4)n[nH]c3c2)cc1 197971894 BUDGLYYXRJTILM-NTCAYCPXSA-N 477.593 5.792 10 1 JKCF C[C@H]1C[C@]2(NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)c2c(O)ccc(Br)c21 962962252 WRZMPVNHRSELIJ-WHEQGISXSA-N 482.340 5.576 10 1 JKCF Cc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1ccc(S(N)(=O)=O)cc1 28822624 NLUGWLBONFQXDR-UHFFFAOYSA-N 452.963 5.333 10 1 JKCF COC(=O)c1cccc(-c2cccc([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c2O)c1 587805485 HDYQBNKQVJXGQE-WHEQGISXSA-N 470.338 5.371 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc(-c4ccc(SC(C)(C)C)nc4)n3)c2C)c1 587924269 PFXUETHLWFZDBN-UHFFFAOYSA-N 465.713 7.892 10 1 JKCF CCCN1[C@H](C)Cc2ccccc2[C@]12C[C@@H](C)Cc1c2cc(C)n1-c1ccc(OC)c(OC)c1 963231239 QESXEWDBMMDAII-NOUQMAPCSA-N 458.646 6.285 10 1 JKCF Cc1ccc(Sc2ccc(/C=C3\SC(=S)NC3=O)c(Sc3ccc(C)cc3)c2)cc1 96174930 WWHFDWODYCVEBK-XKZIYDEJSA-N 465.690 7.095 10 1 JKCF CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(N2CCC(C(F)(F)F)CC2)cc1 169331072 AXEIOYXNXRRGQJ-UHFFFAOYSA-N 464.919 5.259 10 1 JKCF COc1cccc(-n2ncc3c(/N=N/Cc4ccc(OCc5ccc(F)cc5)cc4)ncnc32)c1 169685266 SWZYLVJFOHGVEW-NHQGMKOOSA-N 468.492 5.826 10 1 JKCF O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2cccc(Oc3cccc(F)c3)c2)SC1=S 96923601 YIAUXQJULSBZHW-ODLJZMMESA-N 479.554 5.515 10 1 JKCF Cc1ccc(-n2c(C)cc3c2CCC[C@]32c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)cc1 962642064 TYXTXSPWTIZDNT-ZQAZVOLISA-N 473.664 6.421 10 1 JKCF CN1CCN(c2ccc([C@@H]3c4ccsc4CCN3Cc3ccco3)cc2Br)CC1 962708660 JKUCXANJRGJJCW-HSZRJFAPSA-N 472.452 5.003 10 1 JKCF COc1ccc(C2=NN(C(=S)Nc3ccccc3)[C@H](c3cccc4ccccc34)C2)c(O)c1 1772645183 YKMKRIVEBNDRJD-VWLOTQADSA-N 453.567 6.102 10 1 JKCF CC(C)CC(=O)O[C@@H]1[C@@H](N2CCCCC2)c2c(ccc(C=CC(=O)N3CCCCC3)c2O)OC1(C)C 1857621569 IVCDQEWYXBNGOX-XTEPFMGCSA-N 498.664 5.074 10 1 JKCF Oc1cc(O)cc(C=Cc2ccc3c(c2)O[C@@H]2c4ccc(O)c(O)c4-c4c(O)cc(O)cc4[C@@H]2O3)c1 2356652654 LASDCZDMXGLPGW-IZLXSDGUSA-N 484.460 5.325 10 1 JKCF Oc1ccc(Cl)cc1[C@H]1C=C(c2ccc3c(c2)OCO3)N[C@@H](c2ccc(Br)cc2)N1 2934344 ZPPLRLHTNMGBSS-AUSIDOKSSA-N 485.765 5.511 10 1 JKCF Cc1nn(-c2cccc(Cl)c2)c(O)c1/N=N/c1c(O)cc(S(=O)(=O)O)c2ccccc12 13864596 UECMWVYIGOWQBE-GHVJWSGMSA-N 458.883 5.061 10 1 JKCF CC(C)c1c(N)cc2c(c1[N+](=O)[O-])CC[C@@H]1[C@]2(C)CCC[C@@]1(C)CNC(=O)c1ccc(O)c(O)c1 205739903 KXHOYCVJOGUNNX-WDDWZANVSA-N 481.593 5.152 10 1 JKCF Cc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n1-c1ccc(I)cc1 587503779 IKTYSQBXVAHGMG-XMMPIXPASA-N 497.376 6.284 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2cnn(-c3ccccc3)c2)(c2cc(F)ccc2O)N1 587734204 UGEDZSRQZCGIEK-BZQUYTCOSA-N 496.355 5.445 10 1 JKCF COc1cc2c(cc1OC)[C@H](c1cc(C)n(-c3ccccc3)c1C)N(C(=O)c1ccccc1N)CC2 963152326 ZTDMQDXZFDKEHS-LJAQVGFWSA-N 481.596 5.481 10 1 JKCF OC1=CC(O)=C(N=Nc2ccc(C=Cc3ccc(N=Nc4ccc(O)cc4O)cc3)cc2)CC1 2356320491 LXVPUYDOHUGVTK-UHFFFAOYSA-N 454.486 7.773 10 1 JKCF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(C)n(-c3ccc(I)cc3)c1C)O2 587387520 TWFAPTHPYPYRAQ-OAQYLSRUSA-N 472.326 5.296 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(C34CC5CC(CC(C5)C3)C4)ccc2O)N1 587823715 VRGOOWGOAJLERF-OAJLFLDVSA-N 470.426 6.385 10 1 JKCF CC1(C)CC(=O)c2cc(-c3ccc(F)cc3)n(-c3ccc(Oc4ccc5c(c4)CCC5)c(F)c3)c2C1 587944366 DEOSLWRXIGZOSX-UHFFFAOYSA-N 483.558 7.859 10 1 JKCF COc1ccc(OC[C@@H]2c3ccc(N(C)C(C)C)cc3CCN2C(=O)c2cccc(Cl)c2)cc1 1772654918 KAMIAEQTOQDAMU-HHHXNRCGSA-N 479.020 6.012 10 1 JKCF O=C(O)c1ccc(CN2C(=O)/C(=C/c3cccc(OCCc4ccccc4)c3)SC2=S)cc1 1772655146 JACVEGPSJFGJPR-KQWNVCNZSA-N 475.591 5.408 10 1 JKCF COc1cc([C@H]2CC(c3c(O)ccc4ccccc34)=NN2c2ccccc2)cc(OC)c1OC 28527315 GXQCCCASGJMQNQ-HSZRJFAPSA-N 454.526 5.927 10 1 JKCF O=C(c1ccccc1)c1ccccc1Nc1ncc([N+](=O)[O-])c(Nc2ccc(Cl)c(Cl)c2)n1 64553029 CJCCDTJOUNABPP-UHFFFAOYSA-N 480.311 6.410 10 1 JKCF Cc1cc(O)c([C@]2(c3ccccc3Cl)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1Cl 587692084 JOMOIJJPTSAOTF-JCQPUDPBSA-N 495.219 6.735 10 1 JKCF CCCc1ccc(-n2c(C)cc([C@H]3c4ccccc4C[C@@]4(C5CCC5)C(=O)NC(=O)N34)c2C)cc1 962624584 AECDHKNAEORANE-POURPWNDSA-N 467.613 5.783 10 1 JKCF Cc1ccc([C@@H]2NC(c3ccc4c(c3)OCO4)=C[C@H](c3cc(Br)ccc3O)N2)cc1 2933903 LTFYIDNLJLRFPM-HYBUGGRVSA-N 465.347 5.166 10 1 JKCF CC(C)=CCC/C(C)=C/Cc1c(O)cc(O)c2c1Oc1cc(O)c(O)c(CC=C(C)C)c1OC2=O 14637656 PBDBSKFFPDXXGZ-LICLKQGHSA-N 480.557 6.578 10 1 JKCF O=C(CCCC1C(=O)N(c2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C1=O)c1ccc(F)cc1 28521053 GMTWYXIIAOLTTJ-UHFFFAOYSA-N 485.342 6.097 10 1 JKCF CC(C)(C)c1ccc(CCNC(=S)N2CCc3c(Cl)c(O)c(O)c(Cl)c3C2)cc1 29132733 YGDPRDIFFZDCCI-UHFFFAOYSA-N 453.435 5.177 10 1 JKCF CCCCn1c2ccc([C@@H]3CCCCO3)cc2c2c3c(c4c(c21)CCc1c-4cnn1C)C(=O)NC3 49047296 NBZQJLYIHAVGNE-DEOSSOPVSA-N 468.601 5.579 10 1 JKCF Cc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1cccc(Cl)c1Cl 587695431 NODCTIZVUWKLQB-RKFFSXRUSA-N 482.224 6.926 10 1 JKCF CCN(CC)c1ccc([C@]2(CCC(=O)O)c3ccccc3C[C@@H]3CN(c4ccccc4)CCN32)cc1 962648416 XTHPHIVQFDYEOF-GRKNLSHJSA-N 483.656 5.388 10 1 JKCF Cc1cc([C@H]2N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)c(C)n1-c1cc(Cl)ccc1Cl 962732014 VWCRMOPHPCQYSZ-FPOVZHCZSA-N 467.318 6.136 10 1 JKCF COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(COc1ccccc1C(C)C)c1ccc(O)cc1O 963632661 GMKYHVXKFXQHDE-JMQGSBJISA-N 463.574 5.095 10 1 JKCF COc1ccc(OC)c2c1C[C@@H](C)N[C@]2(COc1ccccc1C(C)C)c1ccc(O)cc1O 963632662 GMKYHVXKFXQHDE-KWMCUTETSA-N 463.574 5.095 10 1 JKCF Cc1cccc2c1[C@@](C)(c1ccc(Cl)c(Cl)c1O)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963904819 TVVSTALAIPDUKH-OYLFLEFRSA-N 480.388 5.907 10 1 JKCF O=C1Nc2ccccc2/C1=C/c1cccn1CCCCn1c2ccccc2c(=O)c2ccccc21 1857571233 YQOBHVSDTQGEQT-QQTULTPQSA-N 459.549 5.929 10 1 JKCF CN(C)c1cccc(OCC(=O)N[C@H](c2cccc(F)c2)c2cc(Cl)c3cccnc3c2O)c1 40919228 ILVQPUIRTIFTRS-XMMPIXPASA-N 479.939 5.084 10 1 JKCF CCc1c(Cl)cnc(N[C@H](c2ccc(OC)c(OC)c2OC)c2ccc3cccnc3c2O)c1F 203772134 SLKFGGXLYSGJIS-QFIPXVFZSA-N 497.954 5.918 10 1 JKCF CCOc1ccc(-n2c(C)cc([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c2C)cc1 587750643 JHXSDAACMQBKGZ-BSEYFRJRSA-N 457.387 6.018 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)c2ccccc2)(c2ccccc2O)N1 587834066 QLRZZTXZXPIONU-OYLFLEFRSA-N 454.339 5.345 10 1 JKCF O=C1N[C@@](c2ccc(N3CCCCC3)cc2)(c2ccsc2)CC(O)=C1Sc1ccccc1Cl 1857580857 OSCRHRYASAHIKU-SANMLTNESA-N 497.085 6.717 10 1 JKCF CN(C)c1ccc(-c2cc3cnc(Nc4cccc(S(C)(=O)=O)c4)cc3n2Cc2ccccc2)cc1 205210786 VUINWRQWFQFTBO-UHFFFAOYSA-N 496.636 5.965 10 3 JKCF CCOc1cccc([C@@H]2C=C(c3ccc4c(c3)OCO4)N[C@@H](c3cccc(Br)c3)N2)c1O 2936547 XJOFHPOQVDDVOG-NBGIEHNGSA-N 495.373 5.256 10 1 JKCF O=C1C(Cc2ccc(Cl)cc2Cl)C(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1 28477337 NADXXHROOJFSDL-UHFFFAOYSA-N 480.178 6.454 10 1 JKCF Cc1csc(NS(=O)(=O)c2ccc(/N=N/c3c(C)[nH]n(-c4ccccc4)c3=O)cc2)c1C 169715211 FPIBDEHNNPFARK-WCWDXBQESA-N 467.576 5.369 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](/C=C/c2ccc(N(C)C)cc2)(c2ccc(F)cc2)N1 587734383 NCYDPBANUVSLOM-GBXMMOBGSA-N 483.400 6.285 10 1 JKCF Cc1ccc(C)c(Cn2c(C)c([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c3ccccc32)c1 587754793 MPVDEPDNGAXEKY-XDBZFTIUSA-N 491.448 7.140 10 1 JKCF Cc1cc2c(n1-c1ccc(C(C)C)cc1)CC(C)(C)C[C@@]21N[C@H](C(=O)O)Cc2cccc(F)c21 962891247 CXKXBGHCCURMHZ-PWUYWRBVSA-N 460.593 5.863 10 1 JKCF O[C@@H](COc1cccc2ncccc12)CN1CCC(=C2c3ccccc3CCc3ccccc32)CC1 13652243 HJWZRRYPSQUMGA-AREMUKBSSA-N 476.620 5.671 10 1 JKCF O=C(COCc1ccccc1)N[C@H](c1cccc(F)c1)c1cc(Cl)c2cccnc2c1O 40934054 COCPXOYEJMDHQE-HSZRJFAPSA-N 450.897 5.155 10 1 JKCF CCN(Cc1nc2cc(C(F)(F)F)ccc2nc1-c1ccccc1)c1ccc(OC)c(OC)c1 103266318 AKZDCXDJASVSLK-UHFFFAOYSA-N 467.491 6.359 10 1 JKCF COc1ccc(-c2cc3c(n2-c2cc(Cl)cc(Br)c2)CC(C)(C)CC3=O)cc1 587941998 XKDYXUNMHAWCIT-UHFFFAOYSA-N 458.783 6.724 10 1 JKCF COc1cccc([C@@H]2CC(c3ccc4ccccc4c3O)=NN2C(=S)Nc2ccccc2OC)c1 1857564857 HTDALQGAYFHBCN-VWLOTQADSA-N 483.593 6.111 10 1 JKCF CO[C@@H](Cc1cccc(O)c1)c1cc(O)c(O)c(Oc2ccc(CCc3cccc(O)c3)cc2)c1 1857587026 RJHGSEWHEOBHOX-MHZLTWQESA-N 472.537 6.017 10 1 JKCF O=Cc1cccc(-c2ccc(Cl)c(-c3nc4ccc5c(c4[nH]3)C(=O)c3ccccc3C5=O)c2)c1 587049824 LYVIGNFFYUUFKG-UHFFFAOYSA-N 462.892 6.138 10 1 JKCF CC(C)(C)OC(=O)N[C@H](Cc1nc2ccc(Oc3ccc(N)cc3)cc2[nH]1)c1cccc(Cl)c1 587071434 MOGZNXHMSCBPOF-JOCHJYFZSA-N 478.980 6.399 10 1 JKCF COC(=O)c1cc2nc([C@H]3Nc4ccc(Cl)cc4[C@H]4C=CC[C@H]43)[nH]c2c(F)c1Nc1ccccc1 587078433 QOVXHYFJQUEZES-SRGWNRLKSA-N 488.950 6.712 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cc(C(F)(F)F)cc(Br)c3[nH]1)[C@H]1CC=C[C@@H]21 587271965 MCUYIWUFDAAPBH-VBHSOAQHSA-N 493.283 6.387 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cc(Cl)cc(Br)c3[nH]1)[C@H]1CC=C[C@@H]21 587272415 SBMHGLSPKSTHLH-VBHSOAQHSA-N 459.731 6.022 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cc(Br)cc([N+](=O)[O-])c3[nH]1)[C@@H]1CC=C[C@H]21 587272462 TXYAYXKUGWSILC-JCGVRSQUSA-N 470.283 5.277 10 1 JKCF COC(=O)c1ccc(-n2c(C)cc([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c2C)cc1 587749248 DAODHAIQMUQYQO-JCQPUDPBSA-N 471.370 5.406 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1c(O)cc(O)cc1Oc1ccc3ccccc3c12 587839773 GQSDNVDRRHREPZ-SRGMZFCMSA-N 492.344 6.084 10 1 JKCF CCCc1ccc(-n2c(C)cc([C@H]3c4ccc5c(c4CCN3C(=O)OC(C)(C)C)NCCC5)c2C)cc1 961744702 AIOVGNOZYCGOTD-SSEXGKCCSA-N 499.699 7.287 10 1 JKCF CCCCN(Cc1cc(Cl)ccc1O)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 34946797 KJVVCZBQRYYDRM-UHFFFAOYSA-N 455.826 6.165 10 1 JKCF CC[C@@H](C)Cn1c(-c2ccc(N3CCCC3)cc2)nc2c(NC[C@H](C)c3ccccc3)ncnc21 82188080 YIHPGWMPQIPKMK-YADHBBJMSA-N 468.649 6.355 10 1 JKCF CCCc1cc(=O)oc2cc(O[C@@H](C)c3nc4ccc(Oc5ccc(N)cc5)cc4[nH]3)c(Cl)cc12 587078066 GPNDDYFVRMSHKM-HNNXBMFYSA-N 489.959 6.790 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(N3CCCC3)cc2C(F)(F)F)N1 587709697 CENKPLTWFGNPGP-MPBGBICISA-N 457.309 5.831 10 1 JKCF Cc1cc(C(=O)O)ccc1-n1c(C)cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1C 587749255 DATNLVHZHDAFRT-ZLOXQWCVSA-N 471.370 5.626 10 1 JKCF Cc1c(CN2CCN([C@H]3C[C@H]4CC[C@H]3C4)CC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 653845125 SOYGDOBZKBFEBW-ZKOMGTKCSA-N 494.510 7.066 10 1 JKCF CN(C(=O)OC(C)(C)C)[C@H](c1ccccc1)c1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O 587190292 JMXWXHYYMQYFKM-HSZRJFAPSA-N 467.525 5.295 10 1 JKCF CN(C)c1ccc(N=Nc2ccc(-c3nc4c(Br)ccc(Br)c4[nH]3)cc2)cc1 587196089 QFWWWHZJMJROSG-UHFFFAOYSA-N 499.210 7.236 10 1 JKCF Cc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n1-c1ccc(O[C@H](C)C(=O)O)cc1 587510507 AQBGEXFWYINWCE-WXTAPIANSA-N 459.542 5.531 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)([C@H](O)c2ccc(N(C)C)cc2)N1 587758111 XAWXHXIDMJFNHP-YSTXUQMKSA-N 469.398 5.166 10 1 JKCF CCCCCc1cc(O)cc(OCCCCCCCCCCC(=O)NCCc2ccc(O)c(O)c2)c1 28649182 UDDHDIVLBAHMBI-UHFFFAOYSA-N 499.692 6.785 10 1 JKCF CC[C@@H](C)Cn1c(-c2ccc(N3CCCC3)cc2)nc2c(NCc3ccc(C)cc3)ncnc21 82179188 DTCZBGBZJHUZSE-HXUWFJFHSA-N 454.622 6.060 10 1 JKCF Cc1ccccc1CNc1ncnc2c1nc(-c1ccc(N3CCCC3)cc1)n2CCc1ccccn1 82180211 YJCVOMWZQPLKRK-UHFFFAOYSA-N 489.627 5.652 10 1 JKCF COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2/N=N/Cc2c(C)[nH]c3ccccc23)cc1 169690319 ZEDAGANRIIIIQS-SHHOIMCASA-N 479.518 5.478 10 1 JKCF CCCCOc1cc2nc([C@H]3Nc4ccc(Cl)cc4[C@H]4C=CC[C@H]43)[nH]c2cc1Br 587078552 VNASHUWZRCSLNA-KIMHZCHSSA-N 472.814 6.984 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cc(Cl)cc(Br)c3[nH]1)[C@H]1CC=C[C@H]21 587272412 SBMHGLSPKSTHLH-LXIYXOSZSA-N 459.731 6.022 10 1 JKCF COc1ccc2c(c1OC)[C@@](COc1cc(C)cc(C)c1C)(c1ccc(O)cc1O)N(C)[C@@H](C)C2 962620324 GAKLENBFMPUFIT-ADXZGYQBSA-N 477.601 5.239 10 1 JKCF COc1ccc(OC)c2c1C[C@H](C)N[C@]21CCCc2c1cc(-c1ccccc1)n2-c1ccc(C)cc1 963633479 ILFWPKJTWSAFOU-ICACTRECSA-N 478.636 6.584 10 1 JKCF CNc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(Br)cc2nc2c(C)cccc12 29476704 ZRBWYTGZESGQEN-UHFFFAOYSA-N 485.407 5.616 10 1 JKCF O=C(C1CC1)[C@@H](c1ccccc1F)N1C(=O)S/C(=C\c2ccc(N3CCCCC3)cc2)C1=O 103264256 VUZZFLIUSGIMFI-YTMAHBJJSA-N 464.562 5.573 10 1 JKCF Cc1sc2c(c1C)C(=O)N/C(=C/S[C@@H](C)c1nc3ccc(Oc4ccc(N)cc4)cc3[nH]1)N2 587031206 MFFRARXMFXCODU-GNKPEBMXSA-N 477.615 6.064 10 1 JKCF C[C@@H](c1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O)n1nc(C(F)F)c(Cl)c1C(F)F 587128107 GCUFZXUDWZPAQK-QMMMGPOBSA-N 476.817 5.673 10 1 JKCF CCCCc1ccc(-n2c(-c3ccc(C)cc3)cc3c2CC(C)(C)CC3=O)c(Br)c1 587935992 INWBFELCIPYFEN-UHFFFAOYSA-N 464.447 7.713 10 1 JKCF Cc1cc([C@H]2NCCc3cc(-c4ccccc4)ccc32)c(C)n1-c1ccccc1Br 962673161 WBEZXXWILAMGNW-MHZLTWQESA-N 457.415 6.759 10 1 JKCF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@H]2c1cc(Br)cc(F)c1O 963842548 YRYYGTOOPYOAMC-FOIQADDNSA-N 494.357 5.328 10 1 JKCF COc1ccc(OC)c(CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2cccc(C(F)(F)F)c2)c1 1857616801 MOQQEUVUJIAQSD-UHFFFAOYSA-N 496.529 6.272 10 1 JKCF COc1c(OC(C)C)c(OC(C)C)c2oc(=O)n3c2c1[C@H](c1ccccc1-n1c(C)ccc1C)C=C3 5580670 SQDBJFZSESMJDJ-NRFANRHFSA-N 488.584 6.201 10 1 JKCF CC[C@H](C)NCc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2ccc(Cl)cc2)c1O 28014454 UJMTZYHYSSPHTO-INIZCTEOSA-N 482.411 6.784 10 1 JKCF C[C@@H]1N=C(c2ccccc2Cl)c2c(/N=N/c3ccc(O)cc3Br)cccc2NC1=O 29125474 GGWGAEPFCVYRDI-MYPJCRPXSA-N 483.753 6.402 10 1 JKCF O=S(=O)(Nc1cc(Cl)c(O)c(Cl)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 40939037 ACWHRFLYYZPVJJ-UHFFFAOYSA-N 454.175 5.537 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](/C=C/c2ccc(N(C)C)cc2)(c2ccccc2O)N1 587754836 LDPBCXSHKZYDOB-GUXQSZBESA-N 481.409 5.851 10 1 JKCF COc1c(O)cc(O)c2c1OC(c1ccccc1)=C[C@@]21N[C@H](C)Cc2ccc(F)c(Br)c21 587838514 NQIBWDMYIMYRMN-SHZVTRLKSA-N 498.348 5.219 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C(c3ccccc3)Oc3c2ccc(O)c3O)N1 587839738 USONPYGXJBYDTQ-OZAJXLCCSA-N 468.322 5.211 10 1 JKCF COc1ccc(N2CCN(CCCC(=O)N[C@H]3c4ccccc4CSc4ccccc43)CC2)cc1 13820572 LCBBDDPAPCERBT-LJAQVGFWSA-N 487.669 5.109 10 1 JKCF Cc1ccc(/N=N/c2ccc(N3C(=O)[C@@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)cc2)cc1 49116523 VKROFTSSNDRLLK-MHMOYRRVSA-N 469.544 6.807 10 1 JKCF Cc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n1-c1ccc(Br)cc1 587500787 XZQCFOYGXZFGKS-XMMPIXPASA-N 450.376 6.442 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(C(=O)C(=O)c3ccccc3)cc2)N1 587815881 QWTCSXMFAUJJMG-ODCWNRFASA-N 466.350 5.452 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C(c3ccccc3)Oc3cc(O)cc(O)c32)N1 587840258 XLMVJBZCPFAKBZ-OZAJXLCCSA-N 468.322 5.211 10 1 JKCF COc1cccc(NS(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@H](c2ccc(C(=O)O)cc2)N3)c1 869708 SOAFFYNTNJRBTG-FBLLAGFSSA-N 476.554 5.021 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)(c2cc(Br)ccc2O)N1 587683855 XONFTWFCFFNQIY-WHEQGISXSA-N 491.198 5.882 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2cc(Cl)ccc2O)(c2ccccc2Cl)N1 587695346 JAXDVJDDQFOIOV-YTEVENLXSA-N 481.192 6.427 10 1 JKCF Cc1cc(C=O)c(C)n1-c1cccc([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587752677 SWUFBPIQLCYFFH-SHACYNPGSA-N 455.371 5.606 10 1 JKCF CCOc1ccc(-c2nc(-c3cc(C)n(-c4cccc(SC)c4)c3C)cs2)cc1OC 587924212 LUGBKWZVXUNMMG-UHFFFAOYSA-N 450.629 7.014 10 1 JKCF CC[C@H](OC(=O)c1ccccc1)c1nc(-c2cc(C)n(-c3cccc(SC)c3)c2C)cs1 587924278 POUZEAGFOPQKOI-DEOSSOPVSA-N 462.640 7.248 10 1 JKCF [N-]=[N+]=N[C@H](CN1CCN(C/C=C/c2ccccc2)CC1)Cn1c2ccccc2c2ccccc21 40860354 VIJUMGNDOXTWNV-NOENIZQJSA-N 450.590 5.804 10 1 JKCF Cc1c(/N=N\C(C(=O)Nc2ccccc2)=C(\O)c2ccccc2)c(=O)n(-c2ccccc2)n1C 102537588 NIWMJYYSHXSQLW-XHFDRQIOSA-N 453.502 5.134 10 1 JKCF O=S(=O)(Nc1cccc2ccccc12)c1ccc(NCc2ccc(Br)cc2O)cc1 103268211 WDHLYHNQWSCJON-UHFFFAOYSA-N 483.387 5.721 10 1 JKCF Cc1[nH]n(-c2ccc(C(C)C)cc2)c(=O)c1/N=N/c1c(O)cc(S(=O)(=O)O)c2ccccc12 169330022 WZFPTWOAAUNKPL-OCOZRVBESA-N 466.519 5.118 10 1 JKCF COc1ccc([C@@H]2CC(c3ccccc3)=NN2/C=C2\SC(=S)N(Cc3ccco3)C2=O)cc1 299828437 IHWBRIMRQHOOAC-NRPPHEFGSA-N 475.595 5.341 10 1 JKCF O=C(OCc1ccccc1)c1ccc2ccc([C@H](Nc3ccccc3)c3ccccc3)c(O)c2n1 653798462 XUGUSHBCXICOAC-HHHXNRCGSA-N 460.533 6.499 10 1 JKCF COc1ccc2c(c1OC)[C@H](c1cc(Cl)cc(Cl)c1O)N(C(=O)c1ccccc1N)CC2 963161128 XHGKDTBIYNXKLX-NRFANRHFSA-N 473.356 5.086 10 1 JKCF Nc1nc(Cl)c(/N=N/c2ccc(Cl)cc2)c(NC[C@@]2(CO)CC[C@H](CCc3ccccc3)C2)n1 6018554 FGBCMWFHUAMCNL-ZLJABHBESA-N 499.446 6.605 10 1 JKCF CC(C)=CCC/C(C)=C/Cc1c(O)cc(O)c(C(=O)CCc2cc(O)c(O)c(CC=C(C)C)c2)c1O 59774329 ZCEVYOUGVBIIAG-KEBDBYFISA-N 494.628 6.774 10 1 JKCF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccccc2C(=O)c2c(NC)ccc(Br)c21 587458254 IPJAIRRLOSLFHF-SANMLTNESA-N 492.369 5.602 10 1 JKCF Cc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)n1-c1cccc(C(F)(F)F)c1 587546266 IZHGSWIWUGTAEW-ZEQKJWHPSA-N 479.454 6.521 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2cc(Br)ccc2O)(C(C)(C)C)N1 587676232 DEYLQZXSRCXIGW-PRWKNARSSA-N 471.208 5.880 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)c2ccc(Cl)cc2)(c2ccccc2O)N1 587700798 MIVVTZOGTATLRI-LFPIHBKWSA-N 488.784 5.998 10 1 JKCF Cc1ccc([C@]2(CC(=O)c3cccc(F)c3)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(O)c1 587730179 IYAHRZWEDBGIER-MQNRADLISA-N 486.356 5.792 10 1 JKCF Cc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1ccc(C(C)C)cc1 587749581 DRXUTVMKEYNXCH-SGANQWHYSA-N 455.415 6.743 10 1 JKCF Nc1cccc(-c2nc3ccc4c(O)c(N=Nc5ccccc5)c(S(=O)(=O)O)cc4c3s2)c1 2356818198 DRNBXHGRPAUHFH-UHFFFAOYSA-N 476.539 6.066 10 1 JKCF CNc1cccc2c1C(=O)c1ccccc1[C@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 587744338 RTLKCGXZROCTJT-RZFZLAGVSA-N 451.339 5.000 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(C34CC5CC(CC(C5)C3)C4)ccc2O)N1 587822665 QCOLCEBFTBELNS-VKLOQDJRSA-N 470.426 6.385 10 1 JKCF Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)n1Cc1nc2ccccc2n1Cc1cccc(F)c1 587944595 FCBDFTHHSUPHTG-UHFFFAOYSA-N 473.573 5.452 10 1 JKCF COc1ccc(C[C@]2(c3ccc(OC)cc3O)c3ccsc3CCN2Cc2cccnc2)cc1 963014209 RSAQLLASJRBPEV-NDEPHWFRSA-N 472.610 5.411 10 1 JKCF C[C@@H]1C[C@]2(NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)c2c(O)c(Cl)cc(F)c21 963831767 JDWCVTANHMVGIN-RXAIFQJESA-N 462.952 6.142 10 1 JKCF CC(=O)Nc1ccc(N=Nc2c(N=Nc3ccccc3)ccc3cc(S(=O)(=O)O)ccc23)cc1 2356848702 PHQOKFQANLDGHZ-UHFFFAOYSA-N 473.514 6.876 10 1 JKCF Cc1ccc(-c2cc(C(F)(F)F)ccc2OCc2ccc(F)cc2)n1-c1ccc(F)c(C(=O)O)c1 28707631 UHUAUXOEBFBSLH-UHFFFAOYSA-N 487.424 7.027 10 1 JKCF Oc1cc2cc(CNCCc3ccc(Br)cc3)c(-c3ccsc3)nc2cc1O 64548453 YWTQKPUSEULXHA-UHFFFAOYSA-N 455.377 5.469 10 1 JKCF Cc1ccc2c3c(c4c(nc13)-c1c(c3cc(Br)ccc3n1C)CC4)-c1ccccc1C2=O 586992435 BMHJMUMQXLVEIK-UHFFFAOYSA-N 479.377 6.774 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cc(Br)c(C)c(C)c3[nH]1)[C@@H]1CC=C[C@@H]21 587271908 LHRLEGGPYDNCHE-PZPWOCDFSA-N 453.340 5.985 10 1 JKCF C[C@@]1(c2ccc(C(=O)C(=O)c3ccccc3)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587601795 HRYSAGLBXYLKHU-GIGWZHCTSA-N 464.473 5.335 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](/C=C\c2ccc(N(C)C)cc2)(c2ccccc2)N1 587752553 DQTZRESGUOPGLQ-CHPOMQPMSA-N 465.410 6.145 10 1 JKCF COc1c(O)cc(O)c2c1OC(c1ccccc1)=C[C@]21c2cccc(F)c2CCN1[C@H]1CCSC1 962692323 BAQDGIQCQFGWAM-JMQGSBJISA-N 491.584 5.286 10 1 JKCF COc1ccc2c(c1)[C@@H](c1cccc(I)c1O)N(Cc1ccc(F)cc1)CC2 963301430 KOBBFBNFSISEMA-JOCHJYFZSA-N 489.328 5.292 10 1 JKCF CC(C)CCC[C@@H](C)CCC[C@H](C)CCC[C@@H](C)C[C@H](F)[C@]12O[C@@]1(C)C(=O)c1ccccc1C2=O 40843798 WTGQWLUSXMCIFY-SHOKVLATSA-N 486.712 8.397 10 1 JKCF Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C\c1nc2ccc(Oc3ccc(N)cc3)cc2[nH]1 587087380 PPSRNBPWJDSSMA-QBFSEMIESA-N 490.394 6.968 10 1 JKCF Cc1cc(O)c([C@]2(c3ccccc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1Cl 587691111 BYOPNZQYKPLKGT-PSLXWICFSA-N 460.774 6.082 10 1 JKCF CNc1ccc(NC)c2c1C(=O)c1ccccc1[C@@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 587741334 GTTJWIOHNJBVEP-CANCMXDXSA-N 480.381 5.042 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc(-c4ccc(C)cc4Br)n3)c2C)c1 587924120 GQCZHLZBVJRKEX-UHFFFAOYSA-N 469.473 7.677 10 1 JKCF CCN(CC)c1ccc([C@@H]2[C@H]3CCCC[C@]3(O)CCN2C(=O)C=Cc2ccc(C(C)C)cc2)cc1 2356583504 VUKJILLDBZDVEJ-HQMADOEBSA-N 474.689 6.564 10 1 JKCF CCOC(=O)c1cc(Br)c2[nH]c([C@H]3Nc4ccc(Cl)cc4[C@H]4C=CC[C@H]43)nc2c1 587078106 HRUMUKRJUYIENW-KSMMKXTCSA-N 472.770 5.982 10 1 JKCF Cc1ccc2c(c1)C(=O)[C@@]1(CC(=O)c3ccc4c(c3O1)CCCC4)[C@H](c1ccc(O)c(O)c1)O2 587536284 SZMVMDDRFKLDFV-NSOVKSMOSA-N 456.494 5.006 10 1 JKCF COC(=O)c1ccc(-n2c(C)cc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2C)cc1 587578772 RSXWAWNORVAGGT-IGKIAQTJSA-N 469.493 5.289 10 1 JKCF Cc1ccc(-c2cc3c(n2-c2cccc(Br)c2[N+](=O)[O-])CC(C)(C)CC3=O)cc1 587937669 VDIZBPBYEXSXTE-UHFFFAOYSA-N 453.336 6.279 10 1 JKCF COc1cc(O)c2c(c1)O[C@H](c1ccccc1)C[C@@]21NC2(CC2)Cc2ccc(Br)cc21 961321697 KJLKYKFQPRCRQD-OZXSUGGESA-N 478.386 5.609 10 1 JKCF CCOC(=O)Cc1c(-c2ccc(Cl)cc2)c2c(n1-c1ccc(OC)cc1)C(=O)c1ccccc1C2=O 1857636537 BSNVSMZPCRPHQR-UHFFFAOYSA-N 499.950 5.687 10 1 JKCF CCCC[C@@H]1CC[C@@](CCc2cc(CNC)c(O)c(OC3CCCC3)c2)(OC(C)=O)C[C@@H]1O 2356752934 GTCPZWOWICNBTE-SSEPRJSISA-N 461.643 5.019 10 1 JKCF CCOc1cccc([C@@H]2C=C(c3ccc4c(c3)OCO4)N[C@@H](c3ccc(Br)cc3)N2)c1O 2934339 NHJWASKIHQMQNO-NBGIEHNGSA-N 495.373 5.256 10 1 JKCF O=C1c2ccccc2C(=O)c2c1ccc1nc(-c3cccc(Nc4nc(-c5ccccn5)cs4)c3)[nH]c21 587021169 KFRJACABUCVOFG-UHFFFAOYSA-N 499.555 6.267 10 1 JKCF COc1cc2c([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c(C)n(C)c2cc1Br 587544937 LMACCJAALDQAAJ-DHLKQENFSA-N 494.341 5.666 10 1 JKCF C[C@]12CC[C@@H]3c4ccc(O)c(O)c4CC[C@H]3[C@@H]1CC[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587610652 RAKBDBSQTJNPIQ-AMORDCKQSA-N 498.575 6.060 10 1 JKCF CC(C)=CCN(c1ccc(OCc2ccccc2)cc1)C1CCN(C(=O)[C@@H](N)CC(C)C)CC1 3922107 SQIXRXHMHVGSSD-NDEPHWFRSA-N 463.666 5.403 10 1 JKCF CC(C)N1CCC2(CC1)N=C(c1ccc(Cl)cc1)C[C@@H](c1cc(Br)ccc1O)N2 20765116 COPKFMODDKGUSB-NRFANRHFSA-N 476.846 5.532 10 1 JKCF CCc1ccc(/C=C2\SC(=S)N(CCNc3ccnc4cc(Cl)ccc34)C2=O)cc1 95590120 XXYLSJDHUGPNEK-BKUYFWCQSA-N 454.020 5.764 10 1 JKCF O=C(/N=N/c1c(O)[nH]c2ccc(F)cc12)/C(=C/C=C/c1ccccc1)NC(=O)c1ccccc1 101070837 MBWQUPFKQGKMRF-YZNTWZAZSA-N 454.461 5.650 10 1 JKCF Cc1ccc(-n2[nH]c(C(C)(C)C)c(/N=N/c3c(O)cc(S(=O)(=O)O)c4ccccc34)c2=O)cc1C 169319695 RSLRCURROFTBOY-CYYJNZCTSA-N 494.573 5.601 10 1 JKCF [N-]=[N+]=NCCCCCCc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587260035 MVMNACBDDILFBQ-UHFFFAOYSA-N 497.511 6.258 10 1 JKCF COc1ccc(/C=C\[C@]2(c3ccc(N(C)C)cc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587752254 DNLWSYPISQGDRP-YHYIBUEFSA-N 495.436 6.154 10 1 JKCF CCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(NC(C)=O)ccc23)cc1 26843889 ARJMVZJVCUBKTH-UHFFFAOYSA-N 476.602 6.022 10 1 JKCF COc1ccc(N2CCN(CCCOc3ccc4c(c3)CCCN4Cc3ccccc3)CC2)cc1 45484106 WVZOKEJXKSFVQJ-UHFFFAOYSA-N 471.645 5.239 10 1 JKCF Fc1cccc(CNc2ncnc3c2nc(-c2ccc(N4CCCC4)cc2)n3CCN2CCCCC2)c1 82181533 IFSRQUARKNYSBF-UHFFFAOYSA-N 499.638 5.331 10 1 JKCF COc1ccc2c(c1)c1c(n2C(=O)c2ccc(Cl)cc2)[C@H]2N(CC1)C(=O)c1ccccc1N2C 95554602 LWEKMYQCGHCFAH-RUZDIDTESA-N 471.944 5.139 10 1 JKCF O=C1c2ccc(O)cc2O[C@@]2(C=C(c3ccccc3)Oc3c2ccc(O)c3O)[C@@H]1c1ccc(F)cc1 587355951 HJEPDVRDBUQAAI-VAVYLYDRSA-N 482.463 5.630 10 1 JKCF Cc1cnc(SC[C@]2(c3cccs3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)s1 587615337 WEQYIRVJKJYYIG-AUSIDOKSSA-N 467.593 5.868 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(-c3ccc(C(F)(F)F)cc3)ccc2O)N1 587716288 UHRFLNHXZZGWPP-VERVWZFWSA-N 480.299 6.603 10 1 JKCF Cc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1ccc(C(C)C)cc1 587751638 NGYFXERYXUNOOY-ODCWNRFASA-N 455.415 6.743 10 1 JKCF COc1cccc(NS(=O)(=O)c2ccc3c(c2)[C@@H]2C=CC[C@H]2[C@@H](c2ccc(C(=O)O)cc2)N3)c1 169294233 SOAFFYNTNJRBTG-TZBSWOFLSA-N 476.554 5.021 10 3 JKCF CC(=O)Nc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccc(Cl)cc3nc2c1 26935001 RJCDHKVDNACSIC-UHFFFAOYSA-N 454.939 5.115 10 1 JKCF CCCOc1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3nc12 26941082 SKGMMBXSAYSIEC-UHFFFAOYSA-N 451.548 5.301 10 1 JKCF COc1ccc(COc2ccc(Br)cc2-c2ccc(C)n2-c2cccc(C(=O)O)c2)cc1 40762585 QXVKKESHCKXFBQ-UHFFFAOYSA-N 492.369 6.501 10 1 JKCF Cc1[nH]n(-c2ccc(C(F)(F)F)cc2)c(=O)c1/N=N/c1c(O)cc(S(=O)(=O)O)c2ccccc12 169330023 QDXDEKNIMZKKKQ-OCEACIFDSA-N 492.435 5.014 10 1 JKCF CC/C=C\C/C=C/C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCc1ccc(O)c(O)c1 169372695 HXJMZRVSTICUKC-XZDHFIPXSA-N 463.662 7.234 10 1 JKCF Oc1ccc(C2=NN(c3nc(-c4ccc(-c5ccccc5)cc4)cs3)[C@H](c3ccccc3)C2)cc1 299869087 TZVIUJBJRLXEFH-LJAQVGFWSA-N 473.601 7.538 10 1 JKCF Cc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n1-c1ccccc1Br 587501323 IGMWKUJABZTCKT-XMMPIXPASA-N 450.376 6.442 10 1 JKCF COc1ccccc1C[C@@]1(c2ccc(O)cc2O)N[C@H](C)Cc2cc(Br)c(F)cc21 587809001 PHWZCOGKKMZSKO-SHACYNPGSA-N 472.354 5.029 10 1 JKCF O=C(O)c1cc2cc(O)c(O)cc2c(C(=O)c2ccc(Oc3ccc(-c4ccccc4)cc3)c(F)c2)n1 13490168 NSJTUEVVDRYXHC-UHFFFAOYSA-N 495.462 6.174 10 1 JKCF O=C1c2ccccc2-c2cc(-c3ccc(O)c(CN4CCCCCC4)c3)nc3ccc(O)c1c23 586987727 DHYAUTAYYYGJLE-UHFFFAOYSA-N 450.538 5.900 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3ccc(I)cc3[nH]1)[C@H]1CC=C[C@H]21 587275867 HDKGQKRIXHIMTC-NJSLBKSFSA-N 472.286 5.211 10 1 JKCF Cc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1cccc(Cl)c1Cl 587691255 AFXUGYJNAWDQFM-KPWVOAKYSA-N 482.224 6.926 10 1 JKCF Cc1ccc(O)c([C@@]2(c3ccccc3Cl)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587693588 DXIKHCCEJHNYKP-PSLXWICFSA-N 460.774 6.082 10 1 JKCF CCN(Cc1ccccc1)c1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587744109 YUIYWJAAHSBJQF-SSOJOUAXSA-N 453.399 6.238 10 1 JKCF Cc1c([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc2n1Cc1ccccc1 587756901 SUURKYFJTNJOQJ-AKJBCIBTSA-N 463.394 6.523 10 1 JKCF Oc1ccccc1CNc1ccc(OCCCCOc2ccc(NCc3ccccc3O)cc2)cc1 1772598421 ZCQDJXHSUBVBCD-UHFFFAOYSA-N 484.596 6.560 10 1 JKCF CC[C@@H](C)c1cc(C)c2c(c1O)[C@H](NC(=O)CN1CCN(c3cccc(Cl)c3)CC1)C(C)(C)C2 84462599 YGHWHOFPLQPQLM-CLYVBNDRSA-N 484.084 5.429 10 1 JKCF CC(C)(C)n1nnnc1[C@H](Nc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1)c1ccccc1 96915657 DQHGYWDGRUCEBQ-RUZDIDTESA-N 484.007 6.575 10 1 JKCF Nc1ccc(Oc2ccc3nc(/C=C\c4cc5c(cc4Br)OCO5)[nH]c3c2)cc1 586998104 GRPBKQPIUHZLMP-QPIMQUGISA-N 450.292 5.599 10 1 JKCF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2ccccc2C(=O)c2c(NC(C)C)ccc(NC(C)C)c21 587387089 MWZZADADWLZRAY-LJAQVGFWSA-N 469.585 5.671 10 1 JKCF COC(=O)c1ccc(-n2c(C)cc([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c2C)cc1 587750139 GWFRAKDPKMOMTG-JCQPUDPBSA-N 471.370 5.406 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc(CCn4nc(C)c(Cl)c4C)n3)c2C)c1 587924039 AEBKGFZGBNOIJE-UHFFFAOYSA-N 457.068 6.649 10 1 JKCF CCOc1cc(-n2c(-c3ccc(C)cc3)cc3c2CC(C)(C)CC3=O)c(Cl)cc1C(=O)O 587942174 VYINTNFQFLFOIP-UHFFFAOYSA-N 451.950 6.358 10 1 JKCF O=[N+]([O-])c1ccc(N[C@H](c2ccc(Br)cc2)c2ccc3cccnc3c2O)cc1 653780790 SNADEQOIMAYFQF-HXUWFJFHSA-N 450.292 5.813 10 1 JKCF CCCCCc1cc([C@@H]2CC[C@H]3[C@H](C2)O[C@H](c2cc(O)c(O)c(OC)c2)C[C@H]3O)ccc1O 2356538497 GDWFCGRMBXPDDP-UUZKZGARSA-N 456.579 5.320 10 1 JKCF C[C@@]1(c2ccc(O)c(CN3CCCCCC3)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587598708 YGMRAGGHQONHRU-NAKRPHOHSA-N 459.542 5.351 10 1 JKCF Cc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1cc(Cl)ccc1Cl 587691168 CUQYEHPXCXPPRD-XFNZEKPQSA-N 482.224 6.926 10 1 JKCF O=C(O)CCc1ccc(-c2cccs2)n1-c1cccc(-c2ccc(OCc3ccccc3)cc2)c1 587938003 PPKJELYMOYXIFQ-UHFFFAOYSA-N 479.601 7.469 10 1 JKCF Cc1ccc(-c2cc3c(n2-c2ccc(Oc4ccc(F)cc4)c(F)c2)CC(C)(C)CC3=O)cc1 587944786 HZEMVUOWCSEWNN-UHFFFAOYSA-N 457.520 7.678 10 1 JKCF CN(C)c1ccc(/C=C2\N=C(c3ccccc3)N(c3nc4c(Cl)cc(Cl)cc4s3)C2=O)cc1 1864556 UDTSWQOKFUZJFX-NDENLUEZSA-N 493.419 6.504 10 1 JKCF O=C(c1ccncc1)n1nc(-c2ccccc2)c(/N=N/c2ccccc2[N+](=O)[O-])c1-c1ccccc1 17215692 PSPUIRZKSLZWMI-QVIHXGFCSA-N 474.480 6.624 10 1 JKCF CC[C@@H](C)NCc1cc(Nc2ccnc3cc(Cl)ccc23)cc(-c2ccc(Cl)cc2)c1O 28006277 WJXGIFLUCHAHBG-MRXNPFEDSA-N 466.412 7.546 10 1 JKCF Cc1ccc2ccc(CNCCCN(C)CCCNc3c4c(nc5ccccc35)CCCC4)c(O)c2n1 53229610 AGAKLNYYTKBGGV-UHFFFAOYSA-N 497.687 5.590 10 1 JKCF CCN(CC)c1ccc(CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C(C)C)cc2)cc1 95581217 PYKDQCQBGBQOPK-UHFFFAOYSA-N 450.648 6.360 10 1 JKCF Oc1ccc2ccccc2c1[C@@H](Nc1nc2ccccc2s1)c1ccc(Cl)cc1Cl 169351617 GVEDWUQFUCZQQM-QHCPKHFHSA-N 451.378 7.663 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cc(Br)cc([N+](=O)[O-])c3[nH]1)[C@H]1CC=C[C@H]21 587272463 TXYAYXKUGWSILC-LXIYXOSZSA-N 470.283 5.277 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cc(Br)cc(Cl)c2O)N1 587677203 HJBUYIQUVRRVBZ-QPFGOUBPSA-N 463.572 5.507 10 1 JKCF CC(C)=CC[C@@H]1C(=O)c2ccccc2C(=O)[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587822640 LRSBQUUQBPPBTR-NLWZSEAUSA-N 456.355 5.369 10 1 JKCF O=C(C[C@]1(c2ccc(OCc3ccccc3)cc2O)NCCc2ccc(O)cc21)c1ccccc1 963340179 GAEQWHHVZNGFKM-SSEXGKCCSA-N 465.549 5.339 10 1 JKCF COc1ccccc1NC(=S)N1N=C(c2c(O)cccc2OC)C[C@H]1c1cccc2ccccc12 1772584320 FRSAKWNVWPDPHD-QHCPKHFHSA-N 483.593 6.111 10 1 JKCF CC(C)(c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccncc2)cc1)c1cnco1 113624874 BRMDCLBDVPSSRN-UHFFFAOYSA-N 481.961 5.081 10 1 JKCF Cc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)n1-c1ccc(OC(F)F)cc1 587557987 UIOWTKFTBCKVMT-ZEQKJWHPSA-N 477.463 6.104 10 1 JKCF Cc1cccc2c1[C@@H](c1ccc(C(C)(C)C)cc1O)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963904368 RCPKLURNSOTULK-NTKDMRAZSA-N 453.579 5.724 10 1 JKCF CN1c2ccc(OC(=O)NCCCCN3CCc4ccccc4C3)cc2CN2CCc3ccccc3[C@H]21 1857557319 RFYZVVPCRZWWHF-PMERELPUSA-N 496.655 5.120 10 1 JKCF CCOP(=O)(OCC)c1c(-c2cc(F)c(Cl)nc2Cl)oc2c1C(=O)c1ccccc1C2=O 1857621220 KRSVEJYSIFYOJG-UHFFFAOYSA-N 498.230 5.454 10 1 JKCF Cc1c(-c2cc([C@@]3(C)CCCC3(C)C)c(O)c(O)c2C)cc([C@@]2(C)CCCC2(C)C)c(O)c1O 13371429 KHYHKJPPYXJDBQ-LOYHVIPDSA-N 466.662 7.728 10 1 JKCF biogenic CC1=NN(c2cccc(Cl)c2)C(=O)[C@@H]1/N=N/c1n[nH]c2nc3cc4ccccc4cc3cc12 103271841 RUNPDDMAKQPOIN-HUSGHGGNSA-N 453.893 5.793 10 1 JKCF CC(C)(c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cccnc2)cc1)c1ncco1 113622692 WIZJTBNAJRLYDE-UHFFFAOYSA-N 481.961 5.081 10 1 JKCF CCCCNS(=O)(=O)c1ccc2nc([C@H]3Nc4ccc(Cl)cc4[C@H]4C=CC[C@H]43)[nH]c2c1 587080355 MEERFXAJKBGTNU-JKSBSHDWSA-N 456.999 5.121 10 1 JKCF CC[C@H](c1nc2ccc(Oc3ccc(N)cc3)cc2[nH]1)n1cc(I)c(C)n1 587184986 OINGTUGCIMFQCR-LJQANCHMSA-N 473.318 5.046 10 1 JKCF Cc1csc(Nc2ccc(-c3nc(-c4cc(C)n(-c5ccccc5F)c4C)cs3)cc2)n1 587922613 RGPYKRLHFGCHRZ-UHFFFAOYSA-N 460.603 7.532 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc(Cc4ccc(Br)cc4)n3)c2C)c1 587924080 CPBYEQMGZJBQLB-UHFFFAOYSA-N 469.473 7.293 10 1 JKCF O=C1OC(c2ccc(-c3ccccc3)cc2)=C/C1=C\c1cc2ccc([N+](=O)[O-])cc2nc1Cl 1857563613 FSHZZJSAMRDJQT-FYJGNVAPSA-N 454.869 6.445 10 1 JKCF CN(C)c1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(Br)ccc12 27731513 PPQQSZUFYWVEQS-UHFFFAOYSA-N 485.407 5.332 10 1 JKCF CC[C@H](C)Cn1c(-c2ccc(N3CCCC3)cc2)nc2c(NCCc3ccc(F)cc3)ncnc21 82187214 OFJNKVKLGJNWNH-FQEVSTJZSA-N 472.612 5.933 10 1 JKCF CC(C)c1ccc(CNc2ccc3c(c2)ncn3-c2ccc(OCCc3ccccc3)cc2)cc1 95582733 XALBRDDMRWJLIB-UHFFFAOYSA-N 461.609 7.383 10 1 JKCF Oc1cc(O)cc(/C=C\c2ccc3c(c2)O[C@H](c2cc(O)cc(O)c2)[C@@H](c2ccc(O)c(O)c2)O3)c1 238757852 NKUZVJOKTLLGKC-QNBILCKBSA-N 486.476 5.344 10 1 JKCF COc1cc2c3c(c1)O[C@@H](c1cc(C)n(-c4ccc(Br)cc4F)c1C)[C@@H](C2)C3=O 587427251 RIXWTHWVBYVUBK-SBUREZEXSA-N 456.311 5.493 10 1 JKCF Cc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1ccc(OC(F)F)cc1 587716695 JWURBZNXBJCSOR-YTEVENLXSA-N 479.340 6.221 10 1 JKCF Cc1ccc([C@]2(CC(=O)c3ccco3)N[C@H](C)Cc3cc(Br)c(F)cc32)c(O)c1 587827832 LQGICODDAGSELR-FATZIPQQSA-N 458.327 5.246 10 1 JKCF COc1cccc(NC(=S)N2N=C(c3ccccc3O)C[C@@H]2c2cccc3ccccc23)c1 1772606806 OZOIDQGXVUIYLH-RUZDIDTESA-N 453.567 6.102 10 1 JKCF O=S(=O)(C(F)F)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(-c4ccncc4)c3)cc2)CC1 1857751673 VKGDJDWHJCICOR-OWOJBTEDSA-N 489.975 5.247 10 1 JKCF O=C(c1ccc(-c2cccc3c2CCNC3)s1)N1N=C(c2cccnc2)C[C@H]1c1c(O)cccc1F 71341130 PWROUUBRSWTXND-QHCPKHFHSA-N 498.583 5.292 10 1 JKCF COc1ccc2c(c1)CC[C@@H]1CN(CC[C@H]3CC[C@H](NC(=O)c4cnc5ccccc5c4)CC3)CCN21 101066988 RWFCYOCCQCJYSP-VYCLJVNGSA-N 498.671 5.059 10 1 JKCF COc1ccc(/C=C\[C@]2(c3ccc(N(C)C)cc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587756117 QAFALHSLMNBPNU-FPDNENGESA-N 495.436 6.154 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)c2ccccc2)(c2ccccc2O)N1 587834909 UKCVAPFAUKTXRW-OWJWWREXSA-N 454.339 5.345 10 1 JKCF COc1cc(O)c2c(c1)OC=C(c1ccc(O)cc1)[C@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 587839423 SDLQMPFHIBCLEQ-CANCMXDXSA-N 498.348 5.219 10 1 JKCF CSc1ccc(-c2ccc([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c(O)c2)cc1 587841989 CTUZKNFAZOODQC-JCQPUDPBSA-N 458.396 6.306 10 1 JKCF COc1cc(/C=C/c2ccc(O)c(O)c2CC=C(C)C)c(C/C=C(\C)CCC=C(C)C)c(OC)c1 653751823 ZLFVSOOUSXZLBR-FEGKJPMRSA-N 476.657 8.029 10 1 JKCF O=C(O)Cc1ccc(-c2cccc(NC(=O)c3cccc(-c4ccc(O)c(O)c4O)c3)c2)s1 36242758 GKJTVNPDAWUFJJ-UHFFFAOYSA-N 461.495 5.078 10 1 JKCF CN(CC(=O)N[C@H](c1ccccc1Cl)c1cc(Cl)c2cccnc2c1O)c1ccccc1 40900737 XJCKHMZTPACHIO-HSZRJFAPSA-N 466.368 5.589 10 1 JKCF CCN(CC)c1ccc([C@H]2C3=C(O)C[C@@H](c4ccco4)CC3=Nc3ccccc3N2C(C)=O)cc1 103902992 VVXBGUPGHZXNLK-LGGPFLRQSA-N 469.585 6.696 10 1 JKCF CCCc1c(O)ccc2c1O[C@H](C1=S=C(c3ccc(-c4ccc(C=O)s4)s3)C=C1)CC2=O 587492886 CZLLNNHBDKRKLA-IBGZPJMESA-N 480.632 5.977 10 1 JKCF Cc1cc([C@H]2N[C@@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)c(C)n1-c1cc(Cl)ccc1O 962707724 YBVPDPHHTCJHOT-WIYYLYMNSA-N 482.861 5.299 10 1 JKCF CCc1nc2c(C)cc(C)nc2n1Cc1ccc(N(CC)[C@@H](C(=O)O)c2ccccc2Cl)cc1 13732544 CQVZPQFZYLIETQ-RUZDIDTESA-N 477.008 5.964 10 1 JKCF c1ccc2c(NCCOCCNc3c4ccccc4nc4ccccc34)c3ccccc3nc2c1 31440686 JXDOGCLBWJFDGG-UHFFFAOYSA-N 458.565 6.630 10 1 JKCF CC1=NC(SCc2ccccc2)=N[C@H](c2ccc(O)cc2O)[C@H]1C(=O)Nc1cccc([N+](=O)[O-])c1 169723174 OPHUZITVLFSVPX-XZOQPEGZSA-N 490.541 5.066 10 1 JKCF Cc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)n1-c1ccc(Br)cc1 587538366 ADZKTPMEPKFOBY-ZEQKJWHPSA-N 490.353 6.265 10 1 JKCF Cc1c([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc2n1Cc1ccc(Cl)cc1 587549675 SLXBRHIUCAZKOI-POURPWNDSA-N 495.962 7.060 10 1 JKCF Cc1cc([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1ccc(C(=O)O)cc1 587750920 KLVQKKXGISRCGB-YEBMWUKDSA-N 471.370 5.492 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C(c3ccccc3)Oc3cccc(O)c32)N1 587838553 NWHRVTWNXMNRGT-JBEBIEQOSA-N 452.323 5.505 10 1 JKCF CC(C)(Oc1ccc(CCOc2ccc(/N=N/c3ccc(C(F)(F)F)cc3)cc2)cc1)C(=O)O 1857546819 OTANBUYVYSZGBE-QVIHXGFCSA-N 472.463 6.984 10 1 JKCF CC1=NN(c2cc(F)c(O)c(F)c2)C(=O)/C1=C\c1ccc(-c2ccccc2OC(F)(F)F)o1 1857616745 AFRQRFQUCYWYQT-GDNBJRDFSA-N 464.346 5.635 10 1 JKCF COc1ccc2c(c1)CCc1ccc(cc1)Oc1cc(cc(O)c1O)CCc1cc(O)ccc1-2 14659190 DIFRTVHCVYURSP-UHFFFAOYSA-N 454.522 6.155 10 1 JKCF biogenic CNc1cc(NC(=O)OC)ccc1Nc1c2ccccc2nc2cc(I)ccc12 29332965 MFRKNLSMYJWFHX-UHFFFAOYSA-N 498.324 5.956 10 1 JKCF O=C1/C(=C\c2ccccc2)N=C(c2ccccc2)N1c1ccc2oc(-c3ccccc3)cc(=O)c2c1 103198465 CIZGUNIBSDDCOQ-NLRVBDNBSA-N 468.512 6.295 10 1 JKCF C[C@H](c1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O)n1nc(C(F)F)c(Cl)c1C(F)F 587128106 GCUFZXUDWZPAQK-MRVPVSSYSA-N 476.817 5.673 10 1 JKCF O=C(C(=O)[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1)c1ccccc1 587348668 ALYAXLZTYLWVRV-IRPSRAIASA-N 466.464 5.238 10 1 JKCF CCN(CC)c1ccc(C2(c3ccc(N(CC)CC)cc3)CC(=O)c3cc(C)cc(N)c3O2)cc1 587386404 IYWXHGAOHBDDBT-UHFFFAOYSA-N 471.645 6.179 10 1 JKCF Cc1ccc(-c2csc(Cc3nc(-c4cc(C)n(-c5ccccc5F)c4C)cs3)n2)cc1 587922967 ZJRSZUHBPTVBBZ-UHFFFAOYSA-N 459.615 7.379 10 1 JKCF CCNc1ccc(NCC)c2c1C(=O)c1ccccc1[C@@]21c2cc(OC)c(OC)cc2C[C@H](C)N1C 962637997 OKWCXLZDZNUOAR-YVGXBJCXSA-N 485.628 5.280 10 1 JKCF COc1ccc(Cl)c2c1CCN[C@]2(c1cnn(-c2ccccc2)c1)c1ccc2ccccc2c1O 963269860 LRGNEKPZHDACFJ-GDLZYMKVSA-N 481.983 5.831 10 1 JKCF Cc1ccc(-c2cc(Cl)ccc2OCc2ccc(F)cc2F)n1-c1cc(C(=O)O)ccc1F 28818957 UDYQWYBPZKMONG-UHFFFAOYSA-N 471.862 6.801 10 1 JKCF CC1=NN(c2cccc(Cl)c2)C(=O)/C1=C\c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12 72106832 GYTSFIIGUFJMLO-OYKKKHCWSA-N 489.984 5.646 10 1 JKCF Cc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)n1-c1ccc2ccccc2c1 587576207 ICVIFZVMIVJNMD-OFSOJUDTSA-N 461.517 6.656 10 1 JKCF Cc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1ccc(OCC(=O)O)cc1 587748642 AUNPVEFTTDWUPJ-OZAJXLCCSA-N 487.369 5.083 10 1 JKCF COc1ccc(/C=C/[C@]2(c3ccc(N(C)C)cc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587756119 QAFALHSLMNBPNU-KMICTSNZSA-N 495.436 6.154 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@](/C=C/c2ccc(N(C)C)cc2)(c2ccccc2)N1 587757032 UDVRFONOONULGN-BRAJWEBRSA-N 465.410 6.145 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@@H](c3ccc(O)cc3)Oc3cc(O)cc(O)c32)N1 587835023 TXYMMWOGWSARSK-AQZJZZMPSA-N 486.337 5.007 10 1 JKCF COc1ccc(OC[C@H]2c3ccc(N4CCCCC4)cc3CCN2C(=O)c2cccc(Cl)c2)cc1 1772653869 FIDFOKXGSVPIKA-NDEPHWFRSA-N 491.031 6.158 10 1 JKCF CCN(CC)c1ccc([C@@H]2[C@@H]3CCCC[C@]3(O)CCN2C(=O)C=Cc2ccc(OC)cc2)cc1 2356532672 SZGUWLDVMTURRF-MKYKQAKUSA-N 462.634 5.450 10 1 JKCF COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)CN(Cc1cccc(OC)c1O)CC3 95563575 SZQSPEGKMGFTKX-UHFFFAOYSA-N 489.568 5.300 10 1 JKCF C[C@@]1(c2cc(OCc3ccccc3)ccc2O)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962641979 NFGIWTPIJKBJHP-ZUKKLESISA-N 476.620 5.982 10 1 JKCF Cc1ccc2c(C)c(O)c(O)cc2c1CC[C@@]12OC(=O)[C@@]3(C)CC[C@](C)(CCC1(C)C)[C@H]2C3 2356629637 MNOFWIGNEQZDMR-KERJZVRCSA-N 450.619 6.729 10 1 JKCF CC(C)c1cccc(C(C)C)c1NC(=O)NC[C@@H](Cc1ccccc1)NCc1ccccc1O 29483915 FIAQNKRHOLWVFD-XMMPIXPASA-N 459.634 6.162 10 1 JKCF CC(C)c1ccc2[nH]c(O)c(N=NC(=O)c3cccc(S(=O)(=O)Nc4ccccc4Cl)c3)c2c1 253986890 KJFBTPJESAVETR-UHFFFAOYSA-N 496.976 6.375 10 1 JKCF aggregator C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2cnn(-c3ccccc3)c2)(c2cc(F)ccc2O)N1 587731295 LAXSZQIABNKZPW-SGANQWHYSA-N 496.355 5.445 10 1 JKCF CCOc1ccc(-n2c(C)cc([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c2C)cc1 587749765 FHBQCGWPTGENSF-JBEBIEQOSA-N 457.387 6.018 10 1 JKCF Oc1ccc([C@@H]2c3c(F)cccc3C[C@H]3CCCN32)c(O)c1Cc1ccc(Cl)cc1Cl 963098699 GWUKIJYFOHWIRJ-MZNJEOGPSA-N 458.360 6.244 10 1 JKCF COC(=O)[C@H](C)c1ccc(-c2ccc(NCc3cc(CN(C)C)cc(OC)c3O)cc2)c(F)c1 1911573706 FRWDWHTXBIZKAL-QGZVFWFLSA-N 466.553 5.157 10 1 JKCF CC(C)=CCCC(C)=CC[C@]1(O)C(=O)c2cc(O)c(C)c(O)c2C(=O)[C@@]1(Cl)CC=C(C)C 2356626364 VGHMRYUOZDKQTD-UIOOFZCWSA-N 460.998 5.933 10 1 JKCF CC(C)=CC=C[C@]1(C)C=Cc2c(c(O)c3cccc4oc5c(c2c43)C(=O)c2ccccc2C5=O)O1 2356776084 DEFXJZXPBJWDLU-SSEXGKCCSA-N 462.501 6.754 10 1 JKCF O=C(O)c1cccc(-c2ccc(/C=C3\SC(=S)N(c4cccc(C(F)(F)F)c4)C3=O)[nH]2)c1 66100420 OLLYDXNKNZASKY-WQRHYEAKSA-N 474.485 5.805 10 1 JKCF Cc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n1-c1cccc(Br)c1 587504177 PXHDXFWNEBAUIL-XMMPIXPASA-N 450.376 6.442 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccc(Cl)cc1Oc1cc(O)cc(O)c12 587703408 YGYXWXSCDOXGAD-ZQJOYCHOSA-N 476.729 5.585 10 1 JKCF Oc1cc(O)c2c(c1)OC(c1ccccc1)=C[C@@]21c2ccsc2CCN1Cc1cccnc1 963000823 XJGHCPYYPFIEFN-HHHXNRCGSA-N 454.551 5.290 10 1 JKCF Cc1ccc(C)n1-c1ccccc1[C@H]1C=Cn2c(O)nnc3c(OC(C)C)c(OC(C)C)c(=O)c1c2-3 1650072 PNFHIVLFAPPWPH-HXUWFJFHSA-N 486.572 5.047 10 1 JKCF Cc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1cccc([N+](=O)[O-])c1 587744844 GDCULPTXIORFSJ-VERVWZFWSA-N 458.331 5.528 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc(-c4ccc(OCC(F)(F)F)nc4)n3)c2C)c1 587924099 FCOJSEDWYCADLF-UHFFFAOYSA-N 475.561 6.943 10 1 JKCF Oc1ccccc1[C@@H]1CC(c2ccc(F)cc2)=NN1c1nc(-c2cccc(Br)c2)cs1 1857599885 WOKOJJHCUBJDAX-QFIPXVFZSA-N 494.389 6.773 10 1 JKCF COc1ccc(CCN(C)Cc2ccc3n2-c2ccccc2S[C@H]3c2ccccc2)cc1OC 13651955 GOCVWDSOLCMADR-LJAQVGFWSA-N 470.638 6.364 10 1 JKCF COc1ccc([C@@H]2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1ccc(N)cc1 13828641 IHEQAUBKMDENDD-AREMUKBSSA-N 455.514 5.216 10 1 JKCF O=C1c2ccc(O)cc2O[C@@]2(C=C(c3cc(O)c(O)c(O)c3)Oc3ccccc32)[C@H]1c1ccc(F)cc1 587356656 KWOBTTCFVUPFPU-LITSAYRRSA-N 498.462 5.336 10 1 JKCF COc1cccc2cc3c(nc12)[C@H](c1ccc(OCc2cccc(C(F)(F)F)c2)cc1O)NCC3 963050853 DDLALDOXVDRUDF-SANMLTNESA-N 480.486 5.782 10 1 JKCF Cc1cccc2c1[C@H](c1ccc3c(c1)CCCN3C)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963904614 ROKNBGATDJHXBT-BWKNWUBXSA-N 450.579 5.103 10 1 JKCF Cc1cccc2c(Nc3ccc(NS(=O)(=O)c4ccc(N)cc4)cc3)c3cccc(C)c3nc12 26842252 PHZNFAGFKGXYSF-UHFFFAOYSA-N 468.582 6.131 10 1 JKCF COc1ccc2nc3cc(Cl)ccc3c(NC3CCN(Cc4ccc(Cl)cc4)CC3)c2c1 95572395 YKAJLXRYKWQSTL-UHFFFAOYSA-N 466.412 6.780 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cc(Br)cc(C(F)(F)F)c3[nH]1)[C@@H]1CC=C[C@H]21 587271588 HDRUJGSKWOHWET-JCGVRSQUSA-N 493.283 6.387 10 1 JKCF CCCc1c(O)ccc2c1O[C@H](c1c(C)n(CC(=O)N3CCCC[C@H]3C)c3ccccc13)CC2=O 587482357 ZSDOZPFEJWSFJY-DWXRJYCRSA-N 474.601 5.715 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2cnn(-c3ccccc3)c2)(c2ccccc2O)N1 587762038 CPDSFGFZZRZNKQ-PUAOIOHZSA-N 478.365 5.306 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C(c3ccccc3)Oc3cc(O)cc(O)c32)N1 587837300 FODKBPKQGDROAQ-RKNYENMMSA-N 468.322 5.211 10 1 JKCF C[C@H]1CN(c2ccc([C@@]3(C)c4ccc5c(c4CCN3C(=O)OC(C)(C)C)NCCC5)cc2)C[C@@H](C)O1 961778881 SYWRHLPEEDEQRL-NOUQMAPCSA-N 491.676 5.715 10 1 JKCF Cc1cc([C@H]2N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c(C)n1-c1ccc(OC(F)F)cc1 962981672 VOIVRYHVILDIMN-WIYYLYMNSA-N 482.861 5.315 10 1 JKCF CCOc1cccc([C@@H]2C=C(c3ccc4c(c3)OCO4)N[C@@H](c3ccc(Cl)cc3)N2)c1O 2934305 POKXUTGIOFTUBF-NBGIEHNGSA-N 450.922 5.147 10 1 JKCF CCOC(=O)[C@]1(C(C)=O)[C@@H](c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2cccc(C)c2)cc1 40914267 XDXZGGUOJWPSEQ-VPHKQAPASA-N 470.573 5.929 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cc(Cl)cc(Br)c3[nH]1)[C@@H]1CC=C[C@@H]21 587272417 SBMHGLSPKSTHLH-VFVRVIDISA-N 459.731 6.022 10 1 JKCF O=C(C(=O)[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1)c1ccccc1 587348669 ALYAXLZTYLWVRV-SVEHJYQDSA-N 466.464 5.238 10 1 JKCF Cc1c([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc2n1Cc1ccc(Cl)cc1 587549674 SLXBRHIUCAZKOI-OFSOJUDTSA-N 495.962 7.060 10 1 JKCF COc1cc(O)c([C@]2(CCc3ccccc3)N[C@H](C)Cc3cc(Br)c(F)cc32)c(O)c1 587805734 FWSONIOWRYCCRI-SGANQWHYSA-N 486.381 5.419 10 1 JKCF Oc1ccc(/C=C\c2cc(O)cc3c2[C@H](c2cc(O)cc(O)c2)[C@@H](c2ccc(O)c(O)c2)O3)cc1 14693071 VJVQHVVOEFJLIO-VDPVFUKISA-N 470.477 5.356 10 1 JKCF biogenic,in-vitro CCc1ccc(/C=C2\SC(=S)N(CCCCNc3ccnc4cc(Cl)ccc34)C2=O)cc1 95587295 IBRYCOPNSYRSAT-HAHDFKILSA-N 482.074 6.544 10 1 JKCF COc1cc(O)c(O)cc1-c1oc2c(CC=C(C)C)c(O)cc(O)c2c(=O)c1CC=C(C)C 238775465 CHTVZEGPHZDBTO-UHFFFAOYSA-N 452.503 5.308 10 1 JKCF CC(C)(C)OC(=O)N[C@]1(c2nc3ccc(Oc4ccc(N)cc4)cc3[nH]2)[C@H]2CCCO[C@H]2C1(C)C 587240075 QVANDXUZCPYRFQ-JQXZYWDBSA-N 478.593 5.492 10 1 JKCF CN(C)c1ccc([C@H](O)[C@]2(c3ccccc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587573650 UBZZFOYAHNSBCY-QUFBTCJSSA-N 467.521 5.049 10 1 JKCF Cc1cc(C=O)c(C)n1-c1cccc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587753656 WDFNAHGXPPSTBR-LFPIHBKWSA-N 455.371 5.606 10 1 JKCF c1nc(NC2CCCCCC2)c2nc(-c3ccc(N4CCCC4)cc3)n(C[C@@H]3CCCO3)c2n1 82190182 SZLUNRTYIPDATG-QHCPKHFHSA-N 460.626 5.407 10 1 JKCF Cc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)n1-c1ccc(C(=O)O)cc1 587579326 UQAUSSDOTHWCNQ-BVAGGSTKSA-N 455.466 5.201 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cc(Cl)cc(Br)c2O)N1 587676648 HYTXBUFXRDDSKQ-RBHXEPJQSA-N 463.572 5.507 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)c2ccc(Cl)cc2)(c2ccccc2O)N1 587705165 XCJOJQDQLXWRIP-BSEYFRJRSA-N 488.784 5.998 10 1 JKCF COC(=O)c1ccccc1-n1c(C)cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1C 587749610 DWCIGJWRBPBAHE-JCQPUDPBSA-N 471.370 5.406 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(C(=O)C(=O)c3ccccc3)cc2)N1 587815882 QWTCSXMFAUJJMG-SGANQWHYSA-N 466.350 5.452 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@H](c3ccc(O)cc3)Oc3cc(O)cc(O)c32)N1 587835025 TXYMMWOGWSARSK-SOUNUNBUSA-N 486.337 5.007 10 1 JKCF COc1ccc([C@H]2Sc3c(Cl)cccc3-n3c(CN(C)C)ccc3[C@H]2OC(C)=O)cc1 13757080 FCWZZAMGWBLKIS-DHIUTWEWSA-N 456.995 5.652 10 1 JKCF COc1c2cccc(C)c2c2c3c(coc13)[C@@H](OCc1coc3c1C(=O)c1c(C)cccc1C3=O)OC2 14589599 DPBHOOKYVQGUTJ-PMERELPUSA-N 494.499 6.325 10 1 JKCF biogenic COc1ccc(CCNCCCOc2ccc3c(c2)CCCN3Cc2ccccc2)cc1OC 40423651 OXWLIYZXEBYURS-UHFFFAOYSA-N 460.618 5.258 10 1 JKCF C/C(=C/C[C@@]12O[C@@]1(C)C(=O)c1ccccc1C2=O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C 100084123 KUTXFBIHPWIDJQ-CYXZAGPRSA-N 466.706 8.369 10 1 JKCF endogenous,in-man Oc1ccc2ccccc2c1[C@@H](Nc1nc2c(Cl)cccc2s1)c1ccc2ccccc2c1 169352034 HWLMCWYHTLLRBY-SANMLTNESA-N 466.993 8.163 10 1 JKCF COC(=O)c1ccccc1-n1c(C)cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1C 587574550 BMUFATZYFBMUJL-SHQCIBLASA-N 469.493 5.289 10 1 JKCF Cc1cc2c(cc1-n1c(C)cc([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c1C)OCCO2 587753386 VPAMOWKWYNBABN-HWRSSNJWSA-N 485.397 5.699 10 1 JKCF COc1ccc(C2=C[C@]3(N[C@@H](C)Cc4ccc(F)c(Br)c43)c3c(O)cc(O)cc3O2)cc1 587837604 JCUVQJKAYQCLQW-ZJWNCGCPSA-N 498.348 5.219 10 1 JKCF CC[C@H](CC[C@H](CC(=O)C[C@@H](O)CCc1ccc(O)c(O)c1)c1ccc(O)c(OC)c1)CC(C)C 2356769372 CLKDHIMIVSETEX-BKULYWANSA-N 486.649 6.091 10 1 JKCF CC(C)=CCC/C(C)=C/Cc1c(O)c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c12 13393282 YACCKSNWKYYRID-LICLKQGHSA-N 464.558 6.513 10 1 JKCF biogenic,in-vitro Nc1ccc(Oc2ccc3nc(-c4cc(I)ccc4Cl)[nH]c3c2)cc1 587183212 SMJDKIXCEMDFIH-UHFFFAOYSA-N 461.690 5.862 10 1 JKCF Cc1cc(C(=O)O)ccc1-n1c(C)cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C 587752852 SZUALWALLRAEPC-ZAMGYDSWSA-N 471.370 5.626 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](/C=C/c2ccc(N(C)C)cc2)(c2ccccc2O)N1 587756548 RDSOTYZEFKMAAA-NOWOKEFISA-N 481.409 5.851 10 1 JKCF Cc1cc([C@@H]2N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)c(C)n1-c1cc(Cl)ccc1Cl 962732016 VWCRMOPHPCQYSZ-TZIWHRDSSA-N 467.318 6.136 10 1 JKCF CCCCC[C@@H](CC(=O)C[C@H](O)CC1(c2ccc(O)c(O)c2)CCCCC1)c1ccc(O)c(OC)c1 2356373853 JIIWZEPJVRQYIF-OFVILXPXSA-N 498.660 6.478 10 1 JKCF Oc1ccc2cc1Oc1cccc(c1)C[C@@H](O)c1cc(O)c(O)c(c1)Oc1ccc(cc1)CC2 40395011 ZAHMLOUXKOSHPA-XMMPIXPASA-N 456.494 5.763 10 1 JKCF biogenic COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)[C@]4(C)C=Cc5c(cc(O)c(O)c5C=O)C4=CC[C@@]3(C)[C@H]2C1 238747957 VTSMNIMXMILUTB-SNRVRTNWSA-N 478.629 6.523 10 1 JKCF CNc1ccc(Br)c2c1C(=O)c1ccccc1[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 587495140 BVRUMXQBXJRYJQ-MHZLTWQESA-N 488.381 5.823 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc(-c4ccc(-c5ccc(O)cc5)cc4)n3)c2C)c1 587924149 IGDXYQBJCUGISD-UHFFFAOYSA-N 468.647 7.979 10 1 JKCF C[C@H](COc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)Cc1ccccc1 13782265 OTCJCDRKVACGTC-JHOBJCJYSA-N 493.603 6.283 10 1 JKCF O=C(O)c1ccc(-c2ccc(/C=C3\SC(=S)N(Cc4cccnc4)C3=O)o2)cc1Cl 14946052 HPTYYMVCGJXKJP-NVMNQCDNSA-N 456.932 5.095 10 1 JKCF O=C(NCc1ccc(Cl)cc1O)C1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1 35851419 HNKPRPIHOBAVIG-UHFFFAOYSA-N 491.941 5.384 10 1 JKCF Cc1ccc(-c2cc(S(C)(=O)=O)ccc2OCc2ccccc2)n1-c1cccc(C(=O)O)c1 40567106 DDKHGKUKBCOFNU-UHFFFAOYSA-N 461.539 5.133 10 1 JKCF CCCc1c(O)ccc2c1O[C@]1(CC[C@H]3[C@@H]4CCc5c(ccc(O)c5O)[C@H]4CC[C@@]31C)CC2=O 587484375 TVHGQXPBSBLBHF-WBAJHWHHSA-N 462.586 6.016 10 1 JKCF Cc1c([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc2n1Cc1ccccc1Cl 587692025 AMRDTZPSJNQRPZ-WZQKQDCOSA-N 497.839 7.177 10 1 JKCF Cc1ccc([C@]2(c3ccccc3Cl)N[C@H](C)Cc3cc(Br)c(F)cc32)c(O)c1 587697711 OWWJIRHIXPABAG-FATZIPQQSA-N 460.774 6.082 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](Cc2ccc(F)cc2)(c2ccc(O)cc2O)N1 587735893 RHCAMZTYCRJBNZ-ZLOXQWCVSA-N 460.318 5.159 10 1 JKCF CCOC(=O)Cn1c(C)c([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587753861 KBJPOEMPLCXFPM-JCQPUDPBSA-N 459.359 5.038 10 1 JKCF Cc1ccc(Cn2c(SCC(=O)N=Nc3c(O)[nH]c4ccccc34)nc3ccccc32)cc1 617960311 PAIWIZTYLPFBRR-UHFFFAOYSA-N 455.543 5.983 10 1 JKCF Cc1c(CNC2C3CC4CC(C3)CC2C4)cc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 1857608951 HVFUCHWDNSVRHO-UHFFFAOYSA-N 465.468 7.674 10 1 JKCF COC(=O)c1ccc2nc(C[C@@H]3C[C@@H](C(C)C)[C@@H](CNCc4ccc(OC)cc4O)C=C3C)[nH]c2c1 2356286830 RRJUARBAJDTDEV-ZDXQCDESSA-N 491.632 5.251 10 1 JKCF O=C1c2ccccc2C(=O)c2c1ccc1nc(COc3ccccc3C3SCCS3)[nH]c21 587042971 WVNBMAXFGOPOIZ-UHFFFAOYSA-N 458.564 5.396 10 1 JKCF CCOC(=O)c1ccc(-n2c(C)cc([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c2C)cc1 587751714 OFGKJFDTNVTKHW-LFPIHBKWSA-N 485.397 5.796 10 1 JKCF COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)[C@@H]4CC(=O)c5cc(O)c(O)cc5[C@]4(C)CC[C@]3(C)[C@H]2C1 2356405593 YJMMRSBOXDGBDW-HATXZOQDSA-N 468.634 6.144 10 1 JKCF CCOC(=O)c1cc2c(CN3CCCC3)c(O)c(OC)cc2nc1CSc1ccc(F)cc1 40394495 GYRVWCMBXDCZEU-UHFFFAOYSA-N 470.566 5.153 10 1 JKCF CC1(C)CCC[C@]2(C)c3cc(O)c(O)cc3-c3nc4cccc5c4c(c3[C@H]12)-c1ccccc1C5=O 587207682 VEABOTPWYGIAJG-BVRKHOPBSA-N 461.561 7.089 10 1 JKCF CCCc1c(O)ccc2c1O[C@@](CN1CCCC1)(c1cc(C)n(-c3ccc(F)cc3)c1C)CC2=O 587471188 JHOHMEMJHOGPHS-LJAQVGFWSA-N 476.592 5.848 10 1 JKCF Cc1c(OCc2ccccc2)ccc([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c1O 587801848 OBNFPPKGEIUNRI-SGANQWHYSA-N 470.382 5.979 10 1 JKCF Cc1c(Br)cc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1cccc(C(=O)O)c1 40762319 MMNCHKYQIASWIH-UHFFFAOYSA-N 496.788 7.146 10 1 JKCF CCOC(=O)Cn1c(C)c([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587758809 YIXVVCXKJBBFJV-JCQPUDPBSA-N 459.359 5.038 10 1 JKCF Nc1ccc(Oc2ccc3nc(Cc4ccc(-c5cccc(OCc6ccccc6)c5)cc4)[nH]c3c2)cc1 587783520 BSWGRFBWIDEUDY-UHFFFAOYSA-N 497.598 7.774 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(C(=O)C(=O)c3ccccc3)cc2)N1 587815870 QUZBRAGDCAHIQZ-SGANQWHYSA-N 466.350 5.452 10 1 JKCF COc1ccc2c(c1)[C@](c1cc(Br)ccc1O)(C(C)(C)C)N(Cc1ccc(F)cc1)CC2 963305249 WGNQWQBEHOYXKH-MHZLTWQESA-N 498.436 6.650 10 1 JKCF COc1ccc(Nc2c(-c3ccc(C(C)=O)cc3)c(C)nn2-c2ccccc2C)c(C(=O)O)c1 64526895 HFHYMWKJTKTNGW-UHFFFAOYSA-N 455.514 5.809 10 1 JKCF CCN(CC)c1ccc(CN(C23CC4CC(CC(C4)C2)C3)S(=O)(=O)c2ccc(C)cc2)cc1 95581013 RWNXFLWSKUKEHF-UHFFFAOYSA-N 466.691 6.001 10 1 JKCF Cc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1ccccc1Br 587676493 DWNUOTLBKZIIOF-IPQOISQHSA-N 492.230 6.382 10 1 JKCF Cc1cnc(SC[C@]2(c3ccc(Cl)cc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)s1 587853801 NYGBIOCCSAFDQJ-LAJNKCICSA-N 497.886 6.577 10 1 JKCF CCCCC[C@H](OCCCC)c1c(O)cc2c(c1O)C(=O)c1c(cc(O)c(Cl)c1O)C2=O 84689976 RUYISUBUASQYBJ-INIZCTEOSA-N 462.926 5.376 10 1 JKCF c1ccc(OCCCNc2ccnc3ccccc23)c(Nc2c3ccccc3nc3ccccc23)c1 95859257 WNFXYWHKYZQBRR-UHFFFAOYSA-N 470.576 7.561 10 1 JKCF Cc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(-c3ocnc3C)cc2)cn1 113626221 ARALQGOUUWXDFP-UHFFFAOYSA-N 467.934 5.039 10 1 JKCF CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCc1ccccc1/C2=C(/C)c1nn[nH]n1 139296002 VJRUFEVPBAFDQS-LGUFXXKBSA-N 475.600 5.250 10 1 JKCF Cc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1cccc([N+](=O)[O-])c1 587744845 GDCULPTXIORFSJ-YTEVENLXSA-N 458.331 5.528 10 1 JKCF Cc1cccc(C(=O)C[C@@]2(c3ccccc3O)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587830141 BKCRFSFGOZPKQA-CPJLOUKISA-N 468.366 5.653 10 1 JKCF Cc1cc(-c2csc(-c3ccc(OCc4ccccc4)cc3)n2)c(C)n1-c1ccccc1F 587922766 UARGBZHNFCHCLK-UHFFFAOYSA-N 454.570 7.603 10 1 JKCF COC(=O)[C@@H](C)c1ccc(-c2ccc(NCc3cccc(CN4CCCCC4)c3O)cc2)c(F)c1 1911586924 HNHRZJNXFKZADM-FQEVSTJZSA-N 476.592 6.073 10 1 JKCF Oc1cc(O)cc(C=Cc2ccc3c(c2)O[C@H](c2cc(O)cc(O)c2)[C@H](c2ccc(O)c(O)c2)O3)c1 2356773964 NKUZVJOKTLLGKC-WUFINQPMSA-N 486.476 5.344 10 1 JKCF COc1cc(F)ccc1-c1cccc(Cc2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)c1 587159785 YOPBZNJFJWJCSF-UHFFFAOYSA-N 462.480 5.744 10 1 JKCF Oc1ccc2ccccc2c1[C@H](Nc1nc2ccccc2s1)c1cccc(Oc2ccccc2)c1 169351632 IHBASFBLLIIRSI-GDLZYMKVSA-N 474.585 8.149 10 1 JKCF Cc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)n1-c1cccc2ccccc12 587580486 YEZDMUUGMPNZKM-FIBWVYCGSA-N 461.517 6.656 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(N3CCN(Cc4ccccc4)CC3)cc2)N1 587768703 VWDMSAPLLWHUQC-WINIVTDRSA-N 494.452 5.534 10 1 JKCF C[C@H](c1ccc(O)cc1)[C@]1(c2ccc(O)cc2O)NC2(CC2)Cc2ccc(Br)cc21 961615327 OPZJDGXZLRRWFW-SGANQWHYSA-N 466.375 5.292 10 1 JKCF CC(=O)c1cccc(-n2c(C)cc([C@@H]3N[C@@H](C(=O)O)Cc4cc(C(F)(F)F)c(Cl)cc43)c2C)c1 963175324 GVPNGAWZPHGMRH-PKTZIBPZSA-N 490.909 5.657 10 1 JKCF COc1cccc(NC(=S)N2N=C(c3ccc(OC)cc3O)C[C@@H]2c2cccc3ccccc23)c1 1772632870 OIWJNRBLSADXNK-AREMUKBSSA-N 483.593 6.111 10 1 JKCF COC(=O)[C@]12CCCC(C)(C)[C@@H]1C[C@H](Sc1ccccc1)c1cc(C(C)C)c(O)c(O)c12 1857543071 YMJRXWRSKAFWFI-NOMHHCBYSA-N 454.632 6.695 10 1 JKCF Cc1ccc(-c2cc(Br)ccc2OCC2CCCC2)n1-c1cccc(C(=O)O)c1 40564882 LIHLNDBVRQADHW-UHFFFAOYSA-N 454.364 6.482 10 1 JKCF O=C(N[C@H](c1cn(-c2ccccc2)nc1-c1ccccc1)c1c(O)ccc2ccccc12)c1ccccc1 98084232 MFAYLJUTQVQVFO-JGCGQSQUSA-N 495.582 6.918 10 1 JKCF COc1cc2c3c(c1)O[C@@H](c1cc(C)n(-c4ccc(I)cc4)c1C)[C@@H](C2)C3=O 587429745 WPHOIMFEYFSMDH-CVDCTZTESA-N 485.321 5.196 10 1 JKCF Cc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)n1-c1ccccc1Br 587538491 FETNIMYQNLSMAH-OZXSUGGESA-N 490.353 6.265 10 1 JKCF O=C(Nc1ccccc1)c1ccc(/C=C2\SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1 1911580291 CSMSDNIIZYTOTG-MOSHPQCFSA-N 484.524 6.364 10 1 JKCF CCCN(CCCCCCCNCCOc1ccccc1OC)[C@H]1CCc2c(ccc(O)c2O)C1 26674403 YBPMUGGQZDDBIJ-DEOSSOPVSA-N 484.681 5.295 10 1 JKCF Cc1cc2c(cc1-n1c(C)cc([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c1C)OCCO2 587753387 VPAMOWKWYNBABN-PWECECGKSA-N 485.397 5.699 10 1 JKCF Cc1ccc2c(c1)Oc1cc(O)cc(O)c1[C@@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 587837693 KLAIZKGPTQBCBY-DAOPMYJZSA-N 456.311 5.240 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@H](c3ccc(O)cc3)Oc3cc(O)cc(O)c32)N1 587843631 TXYMMWOGWSARSK-ZHSKTPGZSA-N 486.337 5.007 10 1 JKCF O=C([C@H]1Cc2ccccc2[C@@](COc2ccc3ccccc3c2)(c2ccc(O)cc2O)N1)C(F)(F)F 962767537 PKDQBNUCVFESHB-SQHAQQRYSA-N 493.481 5.219 10 1 JKCF CCCN1[C@H](C)Cc2ccccc2[C@@]1(c1cnn(-c2ccc(C(=O)O)cc2)c1)c1ccccc1O 963243982 VCLMFHINVYAQFI-OLILMLBXSA-N 467.569 5.225 10 1 JKCF Nc1ccc(Cn2cncc2CNc2ccc(-c3cccc(C(=O)O)c3)c(-c3ccccc3)c2)cc1 13471851 VUEFSYMFLPPOHV-UHFFFAOYSA-N 474.564 6.158 10 1 JKCF Cc1cc2c(CC(C)C)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(CC(C)C)c(O)c(O)cc2c1O 43062903 OPVXISIPNZRTQQ-UHFFFAOYSA-N 490.596 6.907 10 1 JKCF COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccsc2)cc1Cl 95598511 FIHDNSOPSJBKPN-IYBDPMFKSA-N 492.066 5.065 10 1 JKCF Cc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1ccc(Br)cc1 587677159 HBLQUBZGCJWVDI-YTEVENLXSA-N 492.230 6.382 10 1 JKCF N[C@H]1N=C(c2cccc(Cl)c2)C=C(c2ccc(Nc3c4ccccc4nc4ccccc34)cc2)O1 84740454 XKJWYJHMDNPVSC-LJAQVGFWSA-N 476.967 6.888 10 1 JKCF COc1ccc(-c2cc(N3CCCC3)n(-c3cccc(Cl)c3)c(=O)c2/N=N/c2ccccc2C)cc1 103220140 BGYQVGUYUZNDIN-QNEJGDQOSA-N 499.014 7.491 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccc(Cl)cc1Oc1cc(O)cc(O)c12 587695188 IMCQKUZVXIDWKX-STFLBKPXSA-N 476.729 5.585 10 1 JKCF Cc1c(Cl)cc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1cccc(C(=O)O)c1 40565797 YNKLASHGQGAJJL-UHFFFAOYSA-N 452.337 7.037 10 1 JKCF CC(C)=CCC/C(C)=C\Cc1c(O)c(O)cc2c(=O)c3c(O)c(CC=C(C)C)c(O)cc3oc12 214426014 QRQRZDHZRAXLKZ-YVLHZVERSA-N 464.558 6.513 10 1 JKCF COc1cc2c(cc1OC)[C@H](C1=S=C(c3ccc(-c4ccc(C=O)s4)s3)C=C1)N(C)[C@@H](C)C2 962633118 STWKYYZTKFCNCJ-QWXGXRTQSA-N 495.691 5.920 10 1 JKCF Cc1cc([C@H]2N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)c(C)n1-c1cc(Cl)ccc1Cl 962732013 VWCRMOPHPCQYSZ-CTNGQTDRSA-N 467.318 6.136 10 1 JKCF Cc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1ccc(C(C)C)cc1 587749575 DRXUTVMKEYNXCH-BZQUYTCOSA-N 455.415 6.743 10 1 JKCF COc1ccc(/C=C/[C@]2(c3ccccc3O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587806743 IUFPAGAEUIIUQI-PTSKHYCTSA-N 468.366 5.794 10 1 JKCF COc1ccc([C@@H]2C=CCN(Cc3ccc(N(C)C)cc3)CC(=O)N2Cc2ccc(F)cc2)cc1 17780480 HDPOTAKAJXRKDQ-NDEPHWFRSA-N 473.592 5.042 10 3 JKCF COc1cc(-c2ccc3c(c2)Nc2ccccc2NC3=O)ccc1C(=O)NCc1ccc(O)c(O)c1 43020264 HYNHGGRFOORNDD-UHFFFAOYSA-N 481.508 5.013 10 1 JKCF COc1ccc2c(c1)CC[C@H]1CN(CC[C@H]3CC[C@H](NC(=O)c4cccc5cccnc45)CC3)CCN21 101066970 PIHZDDZVIOMFHO-DFCKQENNSA-N 498.671 5.059 10 1 JKCF CC[C@@H](C(C)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](N=[N+]=[N-])CC[C@]4(C)[C@H]3CC[C@@]21C 118921304 BASJSWZPSYWNEO-CRZFLPRVSA-N 487.729 6.543 10 1 JKCF C[C@H](/N=N/c1nc2ccccc2o1)c1ccc2ncc(Cc3cc4cccnc4cc3F)n2n1 169694203 HUTSVBOMRAFHBX-IXSQDQFUSA-N 451.465 5.994 10 1 JKCF O=C1c2ccccc2C(=O)c2c1ccc1nc(C[S@](=O)C(c3ccccc3)c3ccccc3)[nH]c21 586959693 LOLOYZUJKBCYCQ-DHUJRADRSA-N 476.557 5.377 10 1 JKCF O=C1N[C@](c2ccc(N3CCCC3)cc2)(c2ccsc2)CC(O)=C1Sc1ccccc1Cl 1857545975 VOAILVZOBZWPFK-RUZDIDTESA-N 483.058 6.327 10 1 JKCF O=C(O)c1cc2cc(O)c(O)cc2c(C(=O)c2ccc(Oc3ccc(Cl)cc3)c(F)c2)n1 13490165 IFVQFGHCNMUTHE-UHFFFAOYSA-N 453.809 5.160 10 1 JKCF CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)c(NC2CCCCC2)c1 27202800 PUKDPRNUXXFIRD-UHFFFAOYSA-N 460.603 6.248 10 1 JKCF CC[C@H](C)Cn1c(-c2ccc(N3CCCC3)cc2)nc2c(NCc3ccc(F)cc3)ncnc21 82185604 MFLDSFZQPALJGZ-IBGZPJMESA-N 458.585 5.891 10 1 JKCF CC1=NC(SCc2ccccc2)=N[C@@H](c2ccc(O)cc2O)[C@@H]1C(=O)Nc1cccc([N+](=O)[O-])c1 169723171 OPHUZITVLFSVPX-PKTZIBPZSA-N 490.541 5.066 10 1 JKCF Cc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)n1-c1cc(Cl)cc(Cl)c1 587544425 DOVFPZDOIKSYPC-OZXSUGGESA-N 480.347 6.809 10 1 JKCF COc1cc(O)c2c(c1)O[C@H](c1ccccc1)C[C@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 587835385 WGPIANAJRRIZTE-KBOJRLNKSA-N 484.365 5.604 10 1 JKCF COc1cc(O)c2c(c1)OC=C(c1ccc(O)cc1)[C@@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 587839426 SDLQMPFHIBCLEQ-ZJWNCGCPSA-N 498.348 5.219 10 1 JKCF COc1ccc2c(c1)[C@@](c1cc(Br)ccc1O)(C(C)(C)C)N(Cc1ccc(F)cc1)CC2 963305248 WGNQWQBEHOYXKH-HHHXNRCGSA-N 498.436 6.650 10 1 JKCF O=C(OCc1ccccc1)N1CC[C@@H]2C[C@@H]1c1ccc(N3CCN(C4CCCCC4)CC3)cc12 1772607309 ABAXWYZDUGPQFC-QDPGVEIFSA-N 459.634 5.712 10 1 JKCF Cc1ccc(-c2cc(Br)ccc2OCc2ccc(F)cc2)n1-c1cc(C(=O)O)ccc1F 28818968 XJYTWZYCMOBUAX-UHFFFAOYSA-N 498.323 6.771 10 1 JKCF O=C(c1ccc(-c2ccc3c(c2)CNC3)s1)N1N=C(c2cccnc2)C[C@@H]1c1ccccc1O 71334720 HCEHNSZBIJRVFS-HSZRJFAPSA-N 466.566 5.110 10 1 JKCF CN(C)c1ccc(C2(c3ccc(N(C)C)cc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587336172 LUTQXPCQCIJHGG-LJAQVGFWSA-N 496.582 5.966 10 1 JKCF CCN(Cc1ccccc1)c1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587744107 YUIYWJAAHSBJQF-NSYGIPOTSA-N 453.399 6.238 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc3c4c(c2)C(C)(C)CCN4CCC3(C)C)N1 587791281 LAGZYWFTJKYZAO-NPMXOYFQSA-N 471.458 6.381 10 1 JKCF CCn1c2c(c3ccccc31)CCN(C(=O)c1cccc(OC)c1)[C@@H]2c1ccc(Cl)c(Cl)c1 1857585921 JDEGGXLRMJLZFQ-RUZDIDTESA-N 479.407 6.765 10 1 JKCF CC(C)=CCC/C(C)=C/CC[C@@](C)(O)CCc1c(O)c(O)cc2oc3cc(O)cc(O)c3c(=O)c12 1857615721 IYPFFAOTZAJYBA-GHEYSUOCSA-N 482.573 5.925 10 1 JKCF CC(C)CN1CCN(c2ccc([C@H]3c4ccc(O)cc4CCN3c3cccc(O)c3)cc2)CC1 13607746 KOYKOWFMIFLPJS-LJAQVGFWSA-N 457.618 5.028 10 1 JKCF Nc1ccc(CCCCN2[C@H]3CC[C@@H]2C[C@H](OC(c2ccc(F)cc2)c2ccc(F)cc2)C3)cc1 100900599 SHGBXYCHZGQKIJ-WLNZHLEZSA-N 476.611 6.671 10 1 JKCF Cc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)n1-c1ccc(Br)cc1 587538364 ADZKTPMEPKFOBY-JYFHCDHNSA-N 490.353 6.265 10 1 JKCF COc1ccc2c(c1OC)[C@](COc1cc(C)cc(C)c1C)(c1ccc(O)cc1O)N(C)[C@@H](C)C2 962620325 GAKLENBFMPUFIT-SLQAJWMNSA-N 477.601 5.239 10 1 JKCF Cc1cc([C@]2(CN3CCCC3)NCCc3cccc(-c4ccccc4)c32)c(C)n1-c1ccc(F)cc1 962660391 IOUPZXZOJFYDGY-YTTGMZPUSA-N 479.643 6.385 10 1 JKCF Cc1cc([C@@H]2N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)c(C)n1-c1cc(Cl)ccc1Cl 962732015 VWCRMOPHPCQYSZ-PZJWPPBQSA-N 467.318 6.136 10 1 JKCF CCN(Cc1ccc(N(C)C)cc1)Cc1cc(-c2ccc([C@H](C)C(=O)OC)cc2F)ccc1O 1857544998 HHUXBAYKPVGETH-IBGZPJMESA-N 464.581 5.563 10 1 JKCF COc1ccc(OC[C@@H]2c3ccc(N(C)C)cc3CCN2C(=O)c2cccc(Br)c2)cc1 1857743801 UXRCGZMJGFMGKH-RUZDIDTESA-N 495.417 5.342 10 1 JKCF O=C(CCc1ccc(O)c(O)c1)NCCc1cc(OCc2ccccc2)cc(OCc2ccccc2)c1 5835898 QKKASNALDDWHGW-UHFFFAOYSA-N 497.591 5.547 10 1 JKCF CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)NCCc1ccc(O)c(O)c1 8860433 UOCRCGASDRJYPD-DOFZRALJSA-N 467.694 7.682 10 1 JKCF CN1CCN(CCCCC2(C)COC(c3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)OC2)CC1 29216672 HFXJICTTWKMXRY-UHFFFAOYSA-N 474.649 5.213 10 1 JKCF Cc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)n1-c1ccc2c(c1)CCC2 587578760 RRBWRKHJXRVQSH-UHSQPCAPSA-N 451.522 5.991 10 1 JKCF Oc1cc(Br)c(F)cc1[C@H]1c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962647957 VOVSMCPRGRFJFY-HOYKHHGWSA-N 453.355 5.130 10 1 JKCF CCCN1[C@@H](C)Cc2ccccc2[C@]12c1cc(Br)ccc1Oc1cc(O)cc(O)c12 963232479 SPWVOSJEBQEVEB-ODCWNRFASA-N 466.375 5.915 10 1 JKCF COc1cccc(Oc2ccc3c(NCCCNCc4cccc(OC)c4O)ccnc3c2)c1 72124666 YCAZIZPVKFJVPA-UHFFFAOYSA-N 459.546 5.342 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2cnn(-c3ccccc3)c2)(c2ccccc2O)N1 587762035 CPDSFGFZZRZNKQ-LMKMVOKYSA-N 478.365 5.306 10 1 JKCF O=C(O)CCc1ccc(-c2cccs2)n1-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl 587942423 YRADGFWYERFORS-UHFFFAOYSA-N 469.604 7.490 10 1 JKCF Nc1ccc(CCNC(=O)c2ccccc2Nc2ccc3c(/C=C/c4ccccn4)[nH]nc3c2)cc1 1772598061 PIYWXBMJUMPIRQ-FYWRMAATSA-N 474.568 5.427 10 1 JKCF CC(C)S(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(-c4ccncc4)c3)cc2)CC1 1857750523 JMAIZXLLNFXDDS-ONEGZZNKSA-N 482.049 5.433 10 1 JKCF CNC(=O)c1cccc2c(Nc3ccc(NP(=O)(OC)OC)cc3OC)c3ccccc3nc12 25999399 KQEGVXLLMOFKPF-UHFFFAOYSA-N 480.461 5.313 10 1 JKCF COc1ccc2c(c1)CC[C@@H]1CN(CC[C@H]3CC[C@H](NC(=O)c4cccc5cccnc45)CC3)CCN21 101066962 PIHZDDZVIOMFHO-ZSQFBXSQSA-N 498.671 5.059 10 1 JKCF O=C(c1ccncc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(-c2ccsc2)cc1 166319002 UIGDKAXWQJACCQ-UHFFFAOYSA-N 454.960 5.495 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(Cl)cc(I)c2O)N1 587738835 RALMHYXDPZSSTH-ZIDLFYJRSA-N 496.545 5.175 10 1 JKCF CCCCN(CCCC)c1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(O)c1 587742879 UNYPKMIPZHDAIQ-VOIUYBSRSA-N 463.435 6.324 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccc3ccccc3c1Oc1cc(O)cc(O)c12 587840345 IOIJPONUTVITEL-WHDAMIPWSA-N 492.344 6.084 10 1 JKCF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@]12CC(C)(C)Oc1cc(O)cc(O)c12 961779554 UAPXHQNKUKJQNB-MHZLTWQESA-N 466.578 5.054 10 1 JKCF COc1cccc(-n2c(C)cc3c2CC(C)(C)C[C@@]32c3ccsc3CCN2Cc2ccco2)c1 962709775 OLRATQXGCKKFDA-GDLZYMKVSA-N 472.654 6.723 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc3c4c(c2O)C(C)(C)CCN4CCC3(C)C)N1 587790156 HWDWELBBLGLURX-PEBXRYMYSA-N 487.457 6.086 10 1 JKCF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)Cn1c2c(c3ccccc31)CCCC2 587860186 NUGSBXZSRJYFLD-UHFFFAOYSA-N 468.384 6.430 10 1 JKCF C/C=C1\NNC(=O)C(c2nc(-c3cc(C)n(-c4cccc(SC)c4)c3C)cs2)=C1CC 587925104 OHWPYGYVGXGZSS-SCDVKCJHSA-N 450.633 5.641 10 1 JKCF CCCCCCOc1ccc(-c2nn(-c3ccc(Cl)cc3)cc2/C=C2/SC(=S)NC2=O)cc1 1857647899 OVEVOUPYAZALBX-PXLXIMEGSA-N 498.073 6.641 10 1 JKCF CC(C)=CCCC(C)=CCc1c(O)c(CC=C(C)C)c(O)c2c(=O)c3cc(O)c(O)cc3oc12 2356463446 ZSAZEWMZIUEOKG-UHFFFAOYSA-N 464.558 6.513 10 1 JKCF CCN1/C(=C/C=C/c2ccc3cc(NC(=O)CCCCC(=O)O)ccc3[n+]2CC)C=Cc2ccccc21 13677268 JWUFEKDJUGDVFR-UHFFFAOYSA-O 496.631 6.181 10 1 JKCF CC[C@@H](C)Cn1c(-c2ccc(N3CCCC3)cc2)nc2c(NCCc3cccc(F)c3)ncnc21 82179533 BBZZNJOFUDHXIK-HXUWFJFHSA-N 472.612 5.933 10 1 JKCF Oc1ccc2oc(-c3ccccc3OCc3ccccc3)cc2c1CN1CCC(N2CCCCC2)CC1 169349794 IXCKMYXIWLDDNR-UHFFFAOYSA-N 496.651 6.835 10 1 JKCF O=S(=O)(N[C@@H]1CCCC(=C2c3ccccc3CCc3ccccc32)C1)c1ccc(Cl)cc1 218266464 QLDTYYSDUICIHA-HSZRJFAPSA-N 464.030 6.162 10 1 JKCF COc1cc([C@@H]2CC(=O)c3c(cc(O)c(CC/C=C(\C)CCC=C(C)C)c3O)O2)cc(O)c1O 238741549 TWFWJYAFHVXQKU-NAVGAYGYSA-N 468.546 5.849 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1cc(Cl)ccc1Oc1cc(O)cc(O)c12 587698866 ORMIEWQFWTZLFO-ZQJOYCHOSA-N 476.729 5.585 10 1 JKCF Cc1c([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccc2n1Cc1ccccc1F 587730056 WRRHHFDGQBYVMN-QWXGXRTQSA-N 481.384 6.662 10 1 JKCF CCCCN(CCCC)c1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(O)c1 587742878 UNYPKMIPZHDAIQ-UPCLLVRISA-N 463.435 6.324 10 1 JKCF CCOC(=O)CC[C@]1(c2ccc(N(CC)CC)cc2)NCCc2cccc(-c3ccccc3)c21 962668456 PTNAKJNTMYAQTI-SSEXGKCCSA-N 456.630 5.932 10 1 JKCF COC(=O)[C@H](C)c1ccc(-c2ccc(NCc3cc(Br)ccc3O)cc2)c(F)c1 1911577454 DLRFXXWXFGCIFB-CQSZACIVSA-N 458.327 5.849 10 1 JKCF Cc1nn(C(=O)COc2ccc3c(C)cc(=O)oc3c2)c(C)c1/N=N/c1ccc(Br)cc1 45288837 FFHBEJJDJINNEY-OCEACIFDSA-N 495.333 5.812 10 1 JKCF C/C(=C\C[C@@]12O[C@@]1(CF)C(=O)c1ccccc1C2=O)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C 169311594 IOBYLHHKZAVEDW-GRDVZGQUSA-N 484.696 8.318 10 1 JKCF Oc1ccc2ccccc2c1[C@@H](Nc1nc2ccccc2s1)c1cc(F)ccc1Br 169351610 AXODWLLZVOAJLE-QHCPKHFHSA-N 479.374 7.258 10 1 JKCF CCCOc1ccc2c(c1)N(CC)/C(=C/C=C/c1sc3ccc(OCCC)cc3[n+]1CC)S2 473107282 ILBOWCORUKUHTB-UHFFFAOYSA-N 481.707 7.273 10 1 JKCF Cc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)n1-c1ccc2c(c1)CCC2 587578762 RRBWRKHJXRVQSH-WNJJXGMVSA-N 451.522 5.991 10 1 JKCF COc1ccc(N2C(=O)/C(=C/c3ccc4c(c3)c3ccccc3n4C)SC2=S)cc1OC 1857547523 WPRWRYQMFIRCNP-QRVIBDJDSA-N 460.580 5.755 10 1 JKCF O=C(O)c1ccccc1-c1cccc(C(=O)Nc2ccc(CCc3ccc(O)c(O)c3)cc2)c1O 28091412 YXLCZJBHYSUHHY-UHFFFAOYSA-N 469.493 5.206 10 1 JKCF CCOC(=O)[C@@]1(C(C)=O)[C@H](c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2ccccc2)cc1 40405219 ZUDRZARDCNDWOW-HXPDSULBSA-N 456.546 5.620 10 1 JKCF CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@H](C)CC[C@@]12O[C@@]1(C)C(=O)c1ccccc1C2=O 169310573 SIMSLAZXHHEKKY-XYFWHETJSA-N 468.722 8.449 10 1 JKCF COc1cc(O)c([C@]2(Cc3ccccc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(OC)c1 587807299 MQFNUXAIPISEHF-ODCWNRFASA-N 486.381 5.332 10 1 JKCF Cc1cc(-c2csc(-c3cccc(NC(=O)CN4CCOCC4)c3)n2)c(C)n1-c1ccccc1F 587922219 LMJIOZWHJRICTM-UHFFFAOYSA-N 490.604 5.294 10 1 JKCF COc1ccc2c(c1)[C@](C)(c1cc(OCc3ccccc3)cc([N+](=O)[O-])c1O)N(C(C)C)CC2 962085364 AAJWWCWLGREXTQ-HHHXNRCGSA-N 462.546 5.418 10 1 JKCF Cc1cc(O)c([C@@]2(c3ccccc3Cl)NCCc3cccc(-c4ccccc4)c32)cc1Cl 962663643 HCGQBUXHZWWYSP-MUUNZHRXSA-N 460.404 7.112 10 1 JKCF CC(C)=CCCC(C)=CCC(C[C@@]1(O)C(=O)c2cc(O)cc(O)c2C(=O)C1(Cl)Cl)=C(C)C 2356827779 IPKMTXWLHLNELP-XMMPIXPASA-N 481.416 6.191 10 1 JKCF Fc1ccc(CNc2ncnc3c2nc(-c2ccc(N4CCCC4)cc2)n3C[C@H]2CCCO2)cc1 82185581 BRBQTPCVKVRWHJ-HSZRJFAPSA-N 472.568 5.024 10 1 JKCF CCOC(=O)c1cc(Br)c2[nH]c([C@@H]3Nc4c(C)cc([N+](=O)[O-])cc4[C@H]4C=CC[C@H]43)nc2c1 587271503 DNAMWGQEBVZKOT-BXTJHSDWSA-N 497.349 5.545 10 1 JKCF CC(=O)Nc1ccc(-n2c(C)cc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2C)cc1 587580533 YNZAJUYTYUMMEP-LEAFIULHSA-N 468.509 5.461 10 1 JKCF Cc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1ccc(Br)cc1 587683581 UUWMITOVXWFALG-AMXDTQDGSA-N 492.230 6.382 10 1 JKCF CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)C[C@H](F)[C@]12O[C@@]1(C)C(=O)c1ccccc1C2=O 40843792 WTGQWLUSXMCIFY-YUCONZNKSA-N 486.712 8.397 10 1 JKCF Cc1ccccc1CNc1ncnc2c1nc(-c1ccc(N3CCCC3)cc1)n2CCN1CCCCC1 82180202 NDEKUTHHMRLEGM-UHFFFAOYSA-N 495.675 5.500 10 1 JKCF Cc1cc(C)cc(Nc2c(N)cccc2-c2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)c1 587241607 YWCHMNZOBKIIRR-UHFFFAOYSA-N 458.521 5.948 10 1 JKCF O=C(O)CCc1ccc(-c2ccccc2)n1-c1ccc(Br)cc1OCc1ccccc1 587942018 YCEBCUPTRKRFMI-UHFFFAOYSA-N 476.370 6.503 10 1 JKCF Cc1ccc(-c2ccc(CCC(=O)O)n2-c2c([N+](=O)[O-])cc(Br)c(F)c2C)s1 587943866 QOOYJHHAIKLPEI-UHFFFAOYSA-N 467.316 5.650 10 1 JKCF CCN(CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(CN(CC)CC)c1O 28009450 YUHLLTBXRPCAPM-UHFFFAOYSA-N 457.018 5.259 10 1 JKCF CN1CCc2c(c3ccccc3n2CCCCCCCCCn2c3c(c4ccccc42)CN(C)CC3)C1 474609755 UOUFDKZYWIUMHL-UHFFFAOYSA-N 496.743 7.003 10 1 JKCF CC(C)CCOc1ccc(Br)cc1-c1nc2ccc(Oc3ccc(N)cc3)cc2[nH]1 586981311 HFQQFHKOKRUTCO-UHFFFAOYSA-N 466.379 6.792 10 1 JKCF COc1cccc(-c2ccc(-c3nc4ccc5c(c4[nH]3)C(=O)c3ccccc3C5=O)c(Cl)c2)c1 587052363 PZNHMDBVNJCPBN-UHFFFAOYSA-N 464.908 6.334 10 1 JKCF Oc1cc(O)cc([C@H]2c3c(C=Cc4ccc(O)c(O)c4)cc(O)cc3O[C@@H]2c2ccc(O)c(O)c2)c1 2356558818 MTYSFTYBAMMIGE-WUFINQPMSA-N 486.476 5.062 10 1 JKCF N[C@@H](Cc1ccc(NC(=O)Nc2ccc(Nc3c4ccccc4nc4ccccc34)cc2)cc1)C(=O)O 26851015 OETJISKEAGWEPJ-DEOSSOPVSA-N 491.551 5.730 10 1 JKCF CCCN(CCCCCCN(CCC)CCc1ccc(O)c(O)c1)CCc1ccc(O)cc1 45194717 XTDGOTCXXHHDKB-UHFFFAOYSA-N 456.671 5.573 10 1 JKCF Cc1cccc2c1[C@](C)(c1ccc(Cl)c(Cl)c1O)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963904818 TVVSTALAIPDUKH-MYYSRTQBSA-N 480.388 5.907 10 1 JKCF CC1=NN(C(=O)c2ccc(C)cc2)[C@H](c2cc(Br)cc(Br)c2O)C1 653718518 UQJYVJWEGYNROV-INIZCTEOSA-N 452.146 5.189 10 1 JKCF COc1ccc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(C(C)(C)C)cc3)nc12 1772585883 FBQWVNMHUBKEIP-UHFFFAOYSA-N 483.634 5.235 10 1 JKCF CN(C)c1ccc(/C=C2\C[C@H]3[C@@H]4CC=C5C[C@@H](N6CCCC6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)cc1 5596288 ZELSPCDDUZGBRT-LGMIRORYSA-N 474.733 6.534 10 1 JKCF Cn1c2c(c3ccccc3c1=O)C(=O)c1cc(OCc3ccccc3)c(OCc3ccccc3)cc1-2 13652364 FDXWVBHHUWPWBT-UHFFFAOYSA-N 473.528 5.908 10 1 JKCF COc1ccc2nc3cc(Cl)ccc3c(NC3CCN(CCCc4ccccc4)CC3)c2c1 95576552 LFBFROWPZLVEFL-UHFFFAOYSA-N 460.021 6.559 10 1 JKCF O=[N+]([O-])c1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1N=Nc1c(O)[nH]c2ccccc12 253920455 BBQPETWQPNIQGN-UHFFFAOYSA-N 471.882 5.651 10 1 JKCF Cc1ccc2c(c1)C(=O)[C@]1(N[C@@H](C)Cc3ccc(F)c(Br)c31)[C@@H](c1ccc(O)c(O)c1)O2 587832285 JHNBGMKWMPJHJI-OIKDYZFTSA-N 498.348 5.054 10 1 JKCF CCCCc1cc(=O)oc2c(C)c(O)c([C@@]3(C)N[C@H](C)Cc4ccc(F)c(Br)c43)cc12 587837595 IZNAEDSQWTUUGN-YMXBGEKHSA-N 488.397 5.849 10 1 JKCF CCNc1ccc(NCC)c2c1C(=O)c1ccccc1[C@]21c2cc(OC)c(OC)cc2C[C@H](C)N1C 962637980 OKWCXLZDZNUOAR-PBYQXAPXSA-N 485.628 5.280 10 1 JKCF Cc1cc([C@@H]2N[C@@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)c(C)n1-c1cc(Cl)ccc1O 962707718 YBVPDPHHTCJHOT-NQIIRXRSSA-N 482.861 5.299 10 1 JKCF Cc1ccc(O)c([C@@]2(CC(=O)c3ccco3)c3cccc(F)c3CCN2[C@H]2CCSC2)c1 962711928 QCYJBVMDKJJMPR-HFJWLAOPSA-N 451.563 5.313 10 1 JKCF Cc1ccc(-c2cc(Br)ccc2OCc2ccccc2)n1-c1cccc(C(=O)O)c1 40762861 AYWHETDHKQSQJT-UHFFFAOYSA-N 462.343 6.492 10 1 JKCF CN(CC(=O)N[C@@H](c1ccccc1Cl)c1cc(Cl)c2cccnc2c1O)c1ccccc1 40900734 XJCKHMZTPACHIO-QHCPKHFHSA-N 466.368 5.589 10 1 JKCF Cc1cc(C(F)(F)F)cnc1CCCC(=O)N1CCc2c(Cl)c(O)c(O)c(Cl)c2C1 43202578 DHYYLOKUACFMGS-UHFFFAOYSA-N 463.283 5.034 10 1 JKCF Cc1cc(C)c(O)c(C2=NN(C(=S)Nc3ccccc3)[C@@H](c3ccc(N4CCOCC4)cc3)C2)c1 49034866 NJANOAUTZOHVOC-AREMUKBSSA-N 486.641 5.394 10 1 JKCF CCCC[C@H]1CC[C@H](c2ccc(-c3nc4c5c(ccc4[nH]3)C(=O)c3ccccc3C5=O)cc2)CC1 586881362 UKXAERBIXXPFSE-MXVIHJGJSA-N 462.593 7.469 10 1 JKCF CC(C)(c1csc(-c2c(Cl)cccc2Cl)n1)c1nc2ccc(Oc3ccc(N)cc3)cc2[nH]1 587018824 PSQGSCYQRCOTSK-UHFFFAOYSA-N 495.435 7.694 10 1 JKCF Cc1cnc(SC[C@@]2(c3cccs3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)s1 587371369 CFOPSZNHENTVNQ-URXFXBBRSA-N 483.611 6.404 10 1 JKCF Cc1[nH]c(N=Nc2cccc(C(=O)O)c2)c(C)c1[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587788845 AJFRMKYGTSUABX-OIRASMEMSA-N 499.384 6.444 10 1 JKCF Cc1cc(-c2csc(COc3cccc(OC(F)(F)F)c3)n2)c(C)n1-c1ccccc1F 587921882 DWHCBONGENQKTR-UHFFFAOYSA-N 462.468 6.834 10 1 JKCF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@H]1c1ccc(N2CCCC2)cc1C(F)(F)F 963148868 PJUABDWVOBPTKC-ROUUACIJSA-N 497.539 5.098 10 1 JKCF COc1cccc(/C=C2/N=C(c3ccccc3)N(n3c(-c4ccccc4)nc4ccccc4c3=O)C2=O)c1 1635964 NBXDARPXNDBAMG-NHFJDJAPSA-N 498.542 5.038 10 1 JKCF Cc1c(/N=N/C(C(=O)Nc2ccccc2)=C(/O)c2ccccc2)c(=O)n(-c2ccccc2)n1C 101886399 NIWMJYYSHXSQLW-XOVRUXCFSA-N 453.502 5.134 10 1 JKCF CN1CCN(c2ccc(/C=C3/SC(N(c4ccccc4)c4ccccc4)=NC3=O)cc2)CC1 206111251 WAJXAXBICRXRQI-LKUDQCMESA-N 454.599 5.247 10 1 JKCF Cc1c([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc2n1Cc1ccccc1Cl 587691884 ADLVTRCDLOUROG-WZQKQDCOSA-N 497.839 7.177 10 1 JKCF Nc1ccc(Oc2ccc3nc(C4CCN(S(=O)(=O)c5ccc6ccccc6c5)CC4)[nH]c3c2)cc1 586954770 OVORJRXMWMMMIM-UHFFFAOYSA-N 498.608 5.659 10 1 JKCF Nc1ccc(Oc2ccc3[nH]c(-c4cc(-c5ccccc5)nc5c(Cl)cnn45)nc3c2)cc1 587080256 BLBGQKXACIRPAB-UHFFFAOYSA-N 452.905 5.968 10 1 JKCF Cc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n1-c1ccc(Br)cc1F 587501108 AJTCMTQEMRNTNB-DEOSSOPVSA-N 468.366 6.581 10 1 JKCF COc1cc(O)cc(O)c1[C@]1(/C=C\c2ccccc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587809206 RUMSZVLHRPEPMP-LEKJNHGGSA-N 484.365 5.499 10 1 JKCF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@H]1c1ccc(N2CCCC2)cc1C(F)(F)F 963148869 PJUABDWVOBPTKC-ZWKOTPCHSA-N 497.539 5.098 10 1 JKCF CCCCCc1cc([C@@H]2CC[C@@H]3[C@H](C2)O[C@@H]2c4cc(O)c(O)c(OC)c4C=C[C@@H]2[C@@H]3O)ccc1O 2356771017 NTAQCGPDJIRCNZ-WJQXZQAWSA-N 480.601 5.572 10 1 JKCF COc1cc([C@H]2CC(c3ccc(O)c(C)c3)=NN2C(=S)Nc2ccccc2C)cc(OC)c1OC 28653282 HOLSGPDPIUSDOB-JOCHJYFZSA-N 491.613 5.583 10 1 JKCF CCCCN(Cc1cc(Br)cc(Br)c1O)C(=S)Nc1ccccc1 45337604 NTRKLEJSJWDUKK-UHFFFAOYSA-N 472.246 5.916 10 1 JKCF Nc1ccc(Oc2ccc3[nH]c(-c4ccc(S(=O)(=O)NCCc5cccs5)cc4)nc3c2)cc1 586944213 NZFNKMPIWZQYHM-UHFFFAOYSA-N 490.610 5.187 10 1 JKCF CCc1ccc2c(c1)[C@]1(CC(=O)c3ccc4c(c3O1)CCCC4)C(=O)[C@@H](c1ccc(O)c(O)c1)O2 587536029 QRCMFQVCJWRWGS-GGXMVOPNSA-N 470.521 5.103 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(-c3ccccc3C(F)(F)F)c2O)N1 587712038 NDAQPMUIVDAGGR-QKVFXAPYSA-N 480.299 6.603 10 1 JKCF Cc1ccc(COc2ccc([C@@]3(C)N[C@@H](C)Cc4cc(Br)c(F)cc43)c(O)c2)cc1 587800019 DPJJMOMQZREYLR-IVCQMTBJSA-N 470.382 5.979 10 1 JKCF COc1cc(O)c2c(c1)O[C@@H](c1ccccc1)C[C@]21NC2(CC2)Cc2ccc(Br)cc21 961321701 KJLKYKFQPRCRQD-ZEQKJWHPSA-N 478.386 5.609 10 1 JKCF Cc1ccc(-n2c(-c3ccccc3)cc3c2CCC[C@@]32NC[C@@H]3CC(=O)N(C)c4cccc2c43)cc1 963015735 AFEWRDOAOVGOPV-UDNBHOFDSA-N 473.620 6.086 10 1 JKCF O=C(COc1ccccc1)N[C@H](c1ccccc1Cl)c1cc(Br)c2cccnc2c1O 40406965 RSVOLQXJMABCEQ-JOCHJYFZSA-N 497.776 5.641 10 1 JKCF Oc1cc(-c2ccccc2)ccc1Cn1cncc1CNc1ccc(Cl)c(-c2ccccc2)c1 85679159 DFLANZWUUUGPRM-UHFFFAOYSA-N 465.984 7.237 10 1 JKCF CCC[C@H](NC(=O)c1cc2ccccc2s1)c1nc2ccc(Oc3ccc(N)cc3)cc2[nH]1 587035305 RQZTUVJUKAGVPP-NRFANRHFSA-N 456.571 6.423 10 1 JKCF CCNc1ccc(NCC)c2c1C(=O)c1ccccc1[C@]21CC(=O)c2ccc3c(c2O1)CCCC3 587511345 JYQCVEXRWCKWMH-SSEXGKCCSA-N 466.581 5.882 10 1 JKCF O=C(O)/C=C/c1ccc([C@H]2c3ccc(O)cc3CCN2c2ccc(OC(F)(F)F)cc2)cc1 653720435 BPWUWLGUMVLXFF-YCDBXGQUSA-N 455.432 5.541 10 1 JKCF Cc1cc(=O)oc2cc(N3C(=O)/C(=C/c4ccc5c(c4)c4ccccc4n5C)SC3=S)ccc12 1857534810 UEJLIAVQMHHSQO-CFRMEGHHSA-N 482.586 6.152 10 1 JKCF O[C@H](COc1cccc2ncccc12)CN1CCC(=C2c3ccccc3CCc3ccccc32)CC1 13652244 HJWZRRYPSQUMGA-SANMLTNESA-N 476.620 5.671 10 1 JKCF CC(C)=CCC/C(C)=C/Cc1cc(-c2coc3cc(O)cc(O)c3c2=O)c(CC=C(C)C)c(O)c1O 14594244 HOUIUXGKDWIALP-VXLYETTFSA-N 490.596 7.026 10 1 JKCF CC(C)=CCC/C(C)=C/Cc1c(O)cc2c(c1O)C(=O)Oc1c(cc(O)c(O)c1CC=C(C)C)O2 15251982 LPILTZUCZVFKIO-LICLKQGHSA-N 480.557 6.578 10 1 JKCF biogenic,in-vitro Cc1ccc(S(=O)(=O)N(CC(=O)/N=N\c2c(O)[nH]c3ccccc23)c2ccc(C)c(C)c2)cc1 17886947 BOQCMDSRHIJJKZ-DQSJHHFOSA-N 476.558 5.305 10 1 JKCF CCN(CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2ccc(Cl)cc2)c1O 28007470 KVESTPYXXNDZDI-UHFFFAOYSA-N 482.411 6.738 10 1 JKCF COc1cc2c3c(c1)O[C@H](c1cc(C)n(-c4ccc(Br)c(C)c4)c1C)[C@@H](C2)C3=O 587414525 WCPOQOOXZXPHFL-YADARESESA-N 452.348 5.662 10 1 JKCF O=C(O)c1ccc(/C=C2\C(=O)N(c3ccc(OC(F)(F)F)cc3)N=C2c2ccccc2)cc1 64448752 CODVAOCBWRTXOE-ZHZULCJRSA-N 452.388 5.118 10 1 JKCF COc1c(O)c(O)c2c(=O)c3c(CC=C(C)C)c(CC=C(C)C)c(O)c(O)c3oc2c1CC=C(C)C 84690065 NEKIFGUWHBQPDA-UHFFFAOYSA-N 494.584 6.303 10 1 JKCF Cc1cc(SC2=C(O)C[C@@](CCc3ccc(N)cc3)(CC(C)C)OC2=O)c(C(C)(C)C)cc1CO 100365271 UJIPWSGDSVPUGV-GDLZYMKVSA-N 497.701 6.593 10 1 JKCF Cc1c(F)ccc2c1[C@@]1(CC(C)(C)Cc3c1cc(C)n3-c1ccc(F)c(C(F)(F)F)c1)NCC2 962301384 RJYBLVMOWUHMAW-SANMLTNESA-N 474.517 6.753 10 1 JKCF COc1cc2c(c(OC)c1OC)C(=O)c1c(CC=C(C)C)c(OC)c(CC=C(C)C)c(O)c1C2=O 2356651829 DREGFAHXIPCXIH-UHFFFAOYSA-N 480.557 5.219 10 1 JKCF CCCCCC[C@@]1(C)NC(c2ccc3c(c2)OCO3)=C[C@@H](c2cc(Br)ccc2O)N1 2935201 DQXXXVXOKIJOAB-RDPSFJRHSA-N 473.411 5.845 10 1 JKCF O=c1c(Cc2ccc(-c3ccc(O)c(O)c3)cc2)c(-c2ccc(O)cc2)oc2cc(O)ccc12 40956861 RPVCRYUGYBZLQH-UHFFFAOYSA-N 452.462 5.540 10 1 JKCF COc1cc2c(/C=C3/C(=O)Nc4cc(C)c(O)cc43)c(Cl)n(Cc3ccc(Cl)cc3)c2cc1C 28655931 MDYKDNOHPAKXIN-UFFVCSGVSA-N 493.390 6.820 10 1 JKCF CC(C)(C)c1ccc(-n2c(-c3ccccc3)cc(C=C3C(=O)NC(=O)NC3=O)c2-c2ccccc2)cc1 169330160 ZWDJAIUJQCQEJH-UHFFFAOYSA-N 489.575 5.858 10 1 JKCF CCCN1[C@H](C)Cc2ccccc2[C@]12C[C@H](C)Cc1c2cc(C)n1-c1ccc(OC)c(OC)c1 963231208 QESXEWDBMMDAII-JAOJVIEDSA-N 458.646 6.285 10 1 JKCF COc1c(O)c(O)cc2c1C=C[C@@H]1[C@@H]2O[C@@H]2C[C@H](c3ccc(O)c(CCC(C)C)c3)CC[C@@H]2[C@@H]1O 2356730041 BNXFJJIGAIDAHS-BSWZRZICSA-N 480.601 5.428 10 1 JKCF CO[C@H]1[C@H](NC(=O)c2ccsc2)c2ccccc2C12CCN(Cc1cc(Cl)ccc1O)CC2 11971535 STUYAGPCGOUCIB-RPWUZVMVSA-N 483.033 5.141 10 1 JKCF Cc1ccc(-c2cc(-c3ccccc3)ccc2OCc2ccccc2)n1-c1cccc(C(=O)O)c1 40762391 FKPPHUTZSHDBHA-UHFFFAOYSA-N 459.545 7.397 10 1 JKCF COc1ccc2c(c1)CC[C@H]1CN(CC[C@H]3CC[C@H](NC(=O)c4cnc5ccccc5c4)CC3)CCN21 253884031 RWFCYOCCQCJYSP-CAVYSCNFSA-N 498.671 5.059 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3ccc(-c4ccc(N)c(N)c4)cc3[nH]1)[C@H]1CC=C[C@H]21 587277572 YQKCNEHUVPMYQC-RPPIVITFSA-N 452.518 5.437 10 1 JKCF Cc1cc(C)nc(SC[C@]2(c3ccc(O)c(O)c3)CC(=O)c3ccc4c(c3O2)CCCC4)n1 587531956 KCQJIXKRNNWCGT-SANMLTNESA-N 462.571 5.036 10 1 JKCF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@H]1c1cc2c3c(c1O)CCCN3CCC2 961779629 UOGSMAAAUUCFSP-SANMLTNESA-N 475.633 5.332 10 1 JKCF CCOc1nn(-c2ccc(C)c(C)c2)c(O)c1/N=N/c1c(O)cc(S(=O)(=O)O)c2ccccc12 3976422 AZJLPOMBLDBEII-OCOZRVBESA-N 482.518 5.114 10 1 JKCF CC1(CCCCOCc2ccccc2)COC(c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)OC1 13755462 ANXKZLZWSKTCKJ-UHFFFAOYSA-N 482.624 7.183 10 1 JKCF O=S(=O)(NC1CCC(=C2c3ccccc3CCc3ccccc32)CC1)c1ccc(Cl)cc1 218266622 ZPIGAPRZFCNFTO-UHFFFAOYSA-N 464.030 6.162 10 1 JKCF COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)[C@H]4C(=O)Cc5c(cc(O)c(O)c5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1 238764973 ZZAOQXIGEZKEMH-SAFSCYAJSA-N 482.661 5.991 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(Cl)cc(I)c2O)N1 587738834 RALMHYXDPZSSTH-NZFNHWASSA-N 496.545 5.175 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc3c4c(c2)C(C)(C)CCN4CCC3(C)C)N1 587791282 LAGZYWFTJKYZAO-WNSKOXEYSA-N 471.458 6.381 10 1 JKCF Cc1cc(OCCn2c(CCC(=O)O)ccc2-c2ccc(Cl)cc2)c(C(C)C)cc1Cl 587940098 FXYSHWXFUNXBGL-UHFFFAOYSA-N 460.401 6.990 10 1 JKCF CCOC(=O)c1ccc(N[C@@H](c2ccc(C(F)(F)F)cc2)c2ccc3cccnc3c2O)cc1 653780740 CCRBUKHMSWAQPU-QFIPXVFZSA-N 466.459 6.337 10 1 JKCF COc1ccc([C@@H]2Sc3ccc(Cl)cc3-n3c(CN(C)C)ccc3[C@@H]2OC(C)=O)cc1 3826232 VEDSMTGXXDIVMG-ZEQRLZLVSA-N 456.995 5.652 10 1 JKCF O=C1c2ccccc2C(=O)N1Cc1c(O)ccc2c(/C=C/c3ccccc3)cc3nc4ccccc4n3c12 28819609 UPGVXSJBBFEMMG-CCEZHUSRSA-N 495.538 6.313 10 1 JKCF O=C(O)CSc1cc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)c2ccccc2c1O 118399374 WDSIRVXGKDXLAU-UHFFFAOYSA-N 465.552 5.190 10 1 JKCF CC1=NC(SCc2ccccc2)=N[C@H](c2ccc(O)cc2O)[C@@H]1C(=O)Nc1ccc(C)cc1 169723167 OVJBXXJEHMNNGX-DNQXCXABSA-N 459.571 5.466 10 1 JKCF Cc1c(O)c([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc2c3c(c(=O)oc12)CCCC3 587839540 SUBMDKVCANKQGQ-YDBLSZJJSA-N 486.381 5.385 10 1 JKCF COC(=O)[C@@H](C)c1ccc(-c2ccc(NCc3cc(CN4CCCCC4)ccc3O)cc2)c(F)c1 1911570458 IYCUEOFZNWEKQI-FQEVSTJZSA-N 476.592 6.073 10 1 JKCF CCOC(=O)[C@@]1(C(C)=O)[C@@H](c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2ccc(C)cc2)cc1 40394220 LLDMVONPUCWKNG-FEHYVKGCSA-N 470.573 5.929 10 1 JKCF Cc1sc(S)n[n+]1C(=O)c1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1 103203059 LPCPXSOUWCEIPZ-UHFFFAOYSA-O 456.576 5.070 10 1 JKCF CCCCOc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3nc2c1 169318141 CWNBYVVOZVPYBK-UHFFFAOYSA-N 465.575 5.691 10 1 JKCF O=C1c2ccccc2C(=O)c2c1ccc1nc([C@@H]3C[C@@H]4CCCC[C@@H]4N3C(=O)Cc3ccsc3)[nH]c21 587026092 KDERIHLUCCSBDA-RTFZILSDSA-N 495.604 5.475 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(Br)c(Cl)c(Cl)c2O)N1 587672903 ITBWDMHJQDAYPS-NPMWZIQKSA-N 483.990 5.987 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(Br)c(Cl)c(Cl)c2O)N1 587674680 YYNGGPNTBTVJBN-XHLQUELWSA-N 483.990 5.987 10 1 JKCF Cc1ccc(Cn2c(C)c([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c3ccccc32)cc1 587755056 OCEOHACEOJXKSE-CBZJRKILSA-N 477.421 6.832 10 1 JKCF C/C=C1/NNC(=O)C(c2nc(-c3cc(C)n(-c4cccc(SC)c4)c3C)cs2)=C1CC 587925098 OHWPYGYVGXGZSS-IFRROFPPSA-N 450.633 5.641 10 1 JKCF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cc(Br)cc(Br)c2O)N1 962961308 ULLGUPOTZPNHTI-ADLMAVQZSA-N 450.174 5.412 10 1 JKCF CC(C)=CCCC(C)=CCc1cc([C@@H]2CC(=O)c3c(cc(O)c(CC=C(C)C)c3O)O2)cc(O)c1O 2356662899 LFIGQOMCYZOIQK-SANMLTNESA-N 492.612 6.959 10 1 JKCF CCN(CCNC(=O)Nc1ccccc1)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O 45300481 KXCAIPNSWURICF-UHFFFAOYSA-N 490.007 5.981 10 1 JKCF Cc1cc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)n1-c1ccc(C(=O)O)cc1 587580343 XGRDOIDBXNWHTB-CUBQBAPOSA-N 469.493 5.375 10 1 JKCF CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1c(O)c(O)cc2oc3cc(O)cc(O)c3c(=O)c12 1857605562 KIIBBMRZUILYPB-XURGJTJWSA-N 464.558 6.730 10 1 JKCF O=C1C[C@@H](c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@@H](c2ccc(-c3ccc(CO)cc3)cc2)C1 45283923 WCCKZBVLGXLMAD-XZWHSSHBSA-N 486.567 6.142 10 1 JKCF O=C(c1ccncc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(-c2cc3ccccc3[nH]2)cc1 113626038 SHXYXXFAKIAEMR-UHFFFAOYSA-N 487.968 5.915 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(-c3cc(Cl)cc(Cl)c3)cc2O)N1 587704819 WDSQHILDGXNUFE-SAHAZLINSA-N 481.192 6.891 10 1 JKCF O=C(O)CCc1ccc(-c2ccccc2)n1-c1ccc(F)c(C(=O)OCc2ccccc2)c1F 587943421 AFPJTDMDSSMFCA-UHFFFAOYSA-N 461.464 5.797 10 1 JKCF Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC2(CCOCC2)c2ncc(-c3cn[nH]c3)cc21 118094596 MVYDXBPIGKRPHO-UHFFFAOYSA-N 492.558 5.729 10 1 JKCF C[C@]1(CC(=O)Nc2ccc(N=Nc3ccccc3)cc2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962979585 TUGZLXFHDGIVAM-CJFMBICVSA-N 498.917 5.877 10 1 JKCF Cc1cccc(C(=O)C[C@]2(c3ccc(C)cc3O)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587824331 ZRZOSLJABHDRLK-MRDQGFSESA-N 482.393 5.961 10 1 JKCF CC[C@@H]1CN2CCc3cc(OC)c(OC)c(O)c3[C@@H]2C[C@@H]1C[C@@H]1NCCc2c1[nH]c1ccccc21 2356745313 RODNUEHZDGMZOD-APNMAYFZSA-N 475.633 5.113 10 1 JKCF CN(C)c1ccc(CN2CCC(C(=O)N[C@@H](c3ccc(F)cc3)c3ccc4ccccc4n3)CC2)cc1 61926073 UELMVWGHYBUEJB-PMERELPUSA-N 496.630 5.558 10 3 JKCF C/C(=C\c1ccccc1)COc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1 13782284 GCTMZTAMFFKOFD-CSFPYTDRSA-N 491.587 6.508 10 1 JKCF Cc1nn(-c2ccc(Cl)cc2)c(O)c1/N=N/c1c(O)cc(S(=O)(=O)O)c2ccccc12 13864597 LRVRSKSAQHDVQN-GHVJWSGMSA-N 458.883 5.061 10 1 JKCF CCN1C(=O)C[C@@H](c2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)[C@@H]1c1ccccc1Cl 587062628 YVVASSBVHHQYBC-KOSHJBKYSA-N 469.928 5.069 10 1 JKCF COc1cc(/C=C\c2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)ccc1Br 586977894 VBJPAANAHAGVGZ-XFFZJAGNSA-N 459.299 5.280 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(Br)cc(C(F)(F)F)c2O)N1 587711764 LZXOUBLZRXRQPK-KWKYVRJSSA-N 483.097 5.699 10 1 JKCF COc1ccc(OC)c(NC(=O)c2c(NCc3ccc(OC)c(OC)c3)sc3c2CCC3)c1 3065932 APPFNTINXIUNPC-UHFFFAOYSA-N 468.575 5.136 10 1 JKCF CN(C)c1ccc(/C=C/CN2CCc3cc(Br)c(O)cc3[C@@H](c3ccccc3)C2)cc1 3810258 QYRKSUHOUAAAQR-ZHBSTKLQSA-N 477.446 5.924 10 1 JKCF Nc1nccn2c(-c3ccc(N4CCOCC4)cc3)nc(-c3ccc(Oc4ccccc4)cc3)c12 96168197 IPVDWEGEGOPCJD-UHFFFAOYSA-N 463.541 5.274 10 1 JKCF Cc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)n1-c1cccc(Br)c1 587540243 LUFNHHWEBMUDRG-OZXSUGGESA-N 490.353 6.265 10 1 JKCF Cc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1cccc2ccccc12 587750563 ITXFDTGKHVXJDG-HAWMADMCSA-N 463.394 6.773 10 1 JKCF COc1cc(NS(C)(=O)=O)ccc1Nc1c2cccc(C)c2nc2c(C)c([N+](=O)[O-])ccc12 26936575 CLKJWPICHMNXSH-UHFFFAOYSA-N 466.519 5.037 10 1 JKCF CC1(C)C[C@H]2C3=CC[C@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)C(=O)C1=O 27656581 VPDIBJPZUOSJAQ-ZNRORYMMSA-N 470.694 5.499 10 1 JKCF CCN1CCN(c2ccc([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c(Cl)c2)CC1 587691510 CCJINCRDKCMKMG-JLCFBVMHSA-N 466.826 5.007 10 1 JKCF COC(=O)c1cc(-n2c(C)ccc2-c2ccc(S(C)(=O)=O)cc2)c(Cl)cc1Br 587935257 DBDQOWKQKMLUAG-UHFFFAOYSA-N 482.783 5.059 10 1 JKCF Cc1ccc([C@@H]2N[C@@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)n1-c1ccc(Cl)cc1 962708743 KTUYJNJGOYKHEE-UYAOXDASSA-N 452.835 5.285 10 1 JKCF O=C(O)c1ccc(CN2C(=O)/C(=C/c3ccc(OCCc4ccccc4)cc3)SC2=S)cc1 1772632113 OHDWPSFUYNPAKB-KQWNVCNZSA-N 475.591 5.408 10 1 JKCF CCOc1cccc([C@H]2C=C(c3ccc4c(c3)OCO4)N[C@@H](c3ccccc3Cl)N2)c1O 2934362 XMEIMLIUEUQKKC-CJFMBICVSA-N 450.922 5.147 10 1 JKCF CC(C)c1ccc2[nH]c(O)c(/N=N\C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)c2c1 13120592 XDWFXTVNNUHIJA-QPLCGJKRSA-N 454.552 5.096 10 1 JKCF CC[C@@H](C)N(C)CC[C@@]1(c2ccc(F)cc2)C(=O)c2cc(OC)c(Cl)c(Cl)c2C1=O 28570287 XNDSHIYZGZDYEB-JCQPUDPBSA-N 452.353 5.579 10 1 JKCF COC(=O)Nc1cc(C(=O)O)cc(-n2c(C)ccc2-c2cc(Cl)ccc2OCc2ccccc2)c1 28819059 PFCPZEOOHAVZRC-UHFFFAOYSA-N 490.943 6.562 10 1 JKCF Cc1ccccc1CNc1ncnc2c1nc(-c1ccc(N3CCCC3)cc1)n2CC[C@H]1CCCN1C 82180215 IVWJUPNGNXWGKP-RUZDIDTESA-N 495.675 5.498 10 1 JKCF CC[C@@]1(c2cc(Br)cc([N+](=O)[O-])c2O)N[C@H](C)Cc2cc(Br)c(F)cc21 587679220 MSPADGCSLPZICQ-DYBLOJMWSA-N 488.151 5.152 10 1 JKCF Cc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1ccc(OC(F)F)cc1 587716685 JWURBZNXBJCSOR-AMXDTQDGSA-N 479.340 6.221 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2cnn(-c3ccccc3)c2)(c2ccccc2O)N1 587762822 GITQFJLJHUXLJT-LMKMVOKYSA-N 478.365 5.306 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc(/C(=C\c4ccccc4O)C(=O)O)n3)c2C)c1 587924159 JCCHLQFKJPISKV-CIAFOILYSA-N 462.596 6.270 10 1 JKCF CNc1ccc(NC)c2c1C(=O)c1ccccc1[C@]21c2cccc(F)c2CCN1[C@H]1CCSC1 962699014 DPYBQJVKWBNCCE-YMGMXPECSA-N 473.617 5.109 10 1 JKCF CCOC(=O)[C@@]1(C(C)=O)[C@@H](c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2ccc(O)cc2)cc1 40914139 BBMGJDACJDQLSS-VXXBUXGOSA-N 472.545 5.326 10 1 JKCF COc1c(Cl)c(C)c(Cl)c(O)c1[C@@H]1c2c(CC=C(C)C)c(O)cc(O)c2C(=O)N1C 96917823 FXVWBYZHGACTIE-IBGZPJMESA-N 452.334 5.111 10 1 JKCF O=C1c2ccccc2C(=O)c2c1ccc1[nH]c(-c3ccc(COc4cccc(Cl)c4Cl)o3)nc21 587055723 KGDZPEVVNKEQKB-UHFFFAOYSA-N 489.314 6.484 10 1 JKCF COC(=O)c1cc(-n2c(CCC(=O)O)ccc2-c2cccs2)c(Cl)cc1Br 587935388 FLGHNHJJBBPOBW-UHFFFAOYSA-N 468.756 5.426 10 1 JKCF COc1cccc(CN2CCC[C@H](c3nc(-c4ccncc4)ncc3-c3ccccc3C)C2)c1O 23128760 VBXPTWDKXGYYSJ-QFIPXVFZSA-N 466.585 5.608 10 1 JKCF Oc1cc(O)cc(/C=C\c2cc(O)c(O)cc2-c2c(O)cc(O)cc2/C=C/c2ccc(O)c(O)c2)c1 95919038 LRKNRUGVNBJHFV-OVNQPXIVSA-N 486.476 5.339 10 1 JKCF biogenic,in-vitro Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]1)[C@@H]1CC=C[C@H]21 587271897 KTNFCXNPHCZZLR-IUUKEHGRSA-N 465.382 5.655 10 1 JKCF Cc1cc(N)c2c(c1)C(=O)C[C@](C(=O)c1ccc(C(=O)C(=O)c3ccccc3)cc1)(c1ccccc1)O2 587403912 AKAOOAWBOZCASX-WJOKGBTCSA-N 489.527 5.386 10 1 JKCF CCOc1ccc(-n2c(C)cc([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c2C)cc1 587749766 FHBQCGWPTGENSF-LFPIHBKWSA-N 457.387 6.018 10 1 JKCF Cc1ccc([C@@]2(CC(=O)c3ccco3)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(O)c1 587831447 WUONQTWYDMJTBH-LFVRLGFBSA-N 458.327 5.246 10 1 JKCF Cc1ccc(Oc2ccc(NC(=O)CN3C(=O)/C(=C/c4ccc(O)c(O)c4)SC3=S)cc2)cc1 70460162 NDEWWTFWHOMPMV-XKZIYDEJSA-N 492.578 5.038 10 1 JKCF Cc1c(O)c(O)cc2c1C[C@H]1O[C@]13[C@@]2(C)CC[C@@]1(C)[C@H]2C[C@](C)(C(=O)O)CC[C@]2(C)CC[C@@]13C 100236361 PLXMKOYILCBYGS-UAARPDEVSA-N 468.634 5.855 10 1 JKCF in-vitro CCc1ncccc1Oc1cc(Sc2ccccn2)cnc1NC(=O)NCc1ccccc1O 299821608 GCWBKOZBTHYDAH-UHFFFAOYSA-N 473.558 5.405 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(Br)c(Cl)c(Cl)c2O)N1 587672906 ITBWDMHJQDAYPS-XHLQUELWSA-N 483.990 5.987 10 1 JKCF COc1cc2c(c(O)c1O)[C@@]1(C=C(c3ccccc3)O2)c2ccsc2CCN1Cc1cccn1C 962394384 AQFGVVYDFVWNQT-MUUNZHRXSA-N 486.593 5.242 10 1 JKCF CCCN(CCCCCCN1CCC[C@@H]1Cc1ccc(O)c(O)c1)CCc1ccc(O)c(O)c1 3792296 NGGFFSQKRFAGBP-XMMPIXPASA-N 470.654 5.031 10 1 JKCF Cc1c(N)cc(-n2c(C)ccc2-c2cc(C(F)(F)F)ccc2OCc2ccccc2)cc1C(=O)O 28707713 RAVPUNLVOBWPBJ-UHFFFAOYSA-N 480.486 6.639 10 1 JKCF CC(C)CCn1c2ccc([C@@H]3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3 49045649 SOUHFBZAPCCBDY-VWLOTQADSA-N 482.628 5.825 10 1 JKCF C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C(=O)C(=O)CC[C@@]43C)[C@@H]1Cc1c2nc2cccc3c2c1-c1ccccc1C3=O 587206203 BLPJXTLMEJVAEJ-XQSUSDGOSA-N 489.615 6.251 10 1 JKCF COc1ccc(O)c([C@@]2(CC(=O)c3ccccc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587805440 FEYRZJXVGTYYFW-MQNRADLISA-N 484.365 5.353 10 1 JKCF Cc1ccc(O)c2c1[C@H](C)C[C@@]21c2c(C)cccc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963863588 ZUISWMYFDFKUKO-YBPQSNLQSA-N 451.563 5.396 10 1 JKCF Cc1c(O)c(O)cc2c1CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)O)CC[C@@]3(C)CC[C@@]12C 8830689 WZAUFGYINZYCKH-UVGAOOCASA-N 452.635 6.644 10 1 JKCF CCc1nc2c(C)cc(C)nc2n1Cc1ccc(N(CC2CC2)[C@H](C(=O)O)c2ccccc2)cc1 13732492 FGABYXXTYUSGCF-MHZLTWQESA-N 468.601 5.701 10 1 JKCF CNc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(Cl)cc2nc2c(OC)cccc12 29469668 SNVGXXPNPOAEDM-UHFFFAOYSA-N 456.955 5.207 10 1 JKCF C/C(=C\C[C@]12O[C@@]1(CO)C(=O)c1ccccc1C2=O)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C 40843970 LNQVWGHNPYNTIE-WVEPPDRTSA-N 482.705 7.341 10 1 JKCF CN1C(=O)/C(=C/N2N=C(c3ccc4ccccc4c3)C[C@@H]2c2ccc(Cl)cc2)SC1=S 299833973 SICKZOLXXYUSJZ-NBOCOGBRSA-N 464.015 5.976 10 1 JKCF O=C1c2ccccc2C(=O)c2c1ccc1[nH]c(-c3ccc(C(F)(F)F)nc3OCC(F)(F)F)nc21 587090925 BTSQWJOAVVXACY-UHFFFAOYSA-N 491.347 5.360 10 1 JKCF Cc1cc(-c2csc(-c3cccc(I)c3)n2)c(C)n1-c1ccccc1F 587922712 SSJRYGUQBQUUSZ-UHFFFAOYSA-N 474.342 6.628 10 1 JKCF Oc1c(I)cc(Cl)cc1[C@H]1c2ccsc2CCN1Cc1cccnc1 963000020 TYDBWWAQVYZUOF-GOSISDBHSA-N 482.774 5.254 10 1 JKCF O=C(O)Cc1ccc(-c2ccccc2NC(=O)c2ccccc2-c2cc(O)c(O)c(O)c2)s1 35276405 GLKXBGDPUGMPIC-UHFFFAOYSA-N 461.495 5.078 10 1 JKCF Cc1ccc(-c2cc(C(F)(F)F)ccc2OCC2CCCCC2)n1-c1cccc(C(=O)O)c1 40763248 ZTBMJJPIKCBFCN-UHFFFAOYSA-N 457.492 7.129 10 1 JKCF O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1cccc(CCc2ccc(O)c(O)c2)c1 45299596 SYQXCJLRSLJMRQ-UHFFFAOYSA-N 497.161 6.297 10 1 JKCF CN(CCCNCc1ccc2cccnc2c1O)CCCNc1c2c(nc3ccccc13)CCCC2 53243593 MYMSIBNBHHKOSO-UHFFFAOYSA-N 483.660 5.281 10 1 JKCF COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)[C@]4(C)C=Cc5c(cc(O)c(O)c5C)C4=CC[C@@]3(C)[C@@H]2C1 135919461 ZNQFUVKAKSTVGH-ANSCHSPDSA-N 464.646 7.019 10 1 JKCF COc1ccccc1Oc1c(Cl)cccc1-n1c(-c2ccc(C)cc2)cc2c1CC(C)(C)CC2=O 587942071 UMUHZESQMZONKO-UHFFFAOYSA-N 486.011 8.062 10 1 JKCF O=C1/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(O)cc2)SC(=S)N1c1ccc(Cl)cc1 1772617082 RWBRHQJNPZADKL-HYARGMPZSA-N 490.009 6.304 10 1 JKCF O=C(O)c1cccc(-c2ccc(C/N=N/c3nc(Nc4ccccc4)nc(N4CCCCC4)n3)o2)c1 169723744 QEKFGIJDEBXAOR-QVAGMWBUSA-N 483.532 5.848 10 1 JKCF COc1cccc(-c2cc([C@H]3C(=O)c4cccc([N+](=O)[O-])c4C3=O)nc3c2oc2ccccc23)c1 587362345 HYBIZEZJHVVPAJ-QHCPKHFHSA-N 464.433 5.728 10 1 JKCF Cc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(O)c(C23CC4CC(CC(C4)C2)C3)c1 587822038 LDYDADBZMRHVFL-BPAHMGRPSA-N 484.453 6.694 10 1 JKCF CC[C@H](C)c1cc(C)c2c(c1O)[C@@H](NC(=O)CN1CCN(c3cccc(Cl)c3)CC1)C(C)(C)C2 84462602 YGHWHOFPLQPQLM-XRHLQHRESA-N 484.084 5.429 10 1 JKCF CC1=NN(c2ccc3c(c2)Nc2ccccc2S3)[C@@H]2N=C(S)N[C@H](c3ccccc3O)[C@H]12 299848126 FFNBZRJQZZHTHY-ZRBLBEILSA-N 459.600 5.369 10 1 JKCF CCOc1cc(Br)cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1O 587680252 ONBYLSRXUVQKAH-VVVCHXIZSA-N 459.153 5.079 10 1 JKCF O=C(OCc1ccccc1)N1CC[C@@H]2C[C@@H]1c1ccc(N3CCN(CC4CCCC4)CC3)cc12 1772596673 FFEFPLRYPIORNK-UFHPHHKVSA-N 459.634 5.570 10 1 JKCF Cc1c(Cl)cccc1NS(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc(C(=O)O)cc1)N2 111440962 WWNZEBNZUMPJOU-OHUGHZGNSA-N 495.000 5.974 10 3 JKCF CC(C)CN1CCN(c2ccc(C3=C[C@]4(CCc5cc(O)ccc54)c4ccc(O)cc43)cc2)CC1 13587765 DPRLYLLCBPAWDD-HKBQPEDESA-N 466.625 5.553 10 1 JKCF COc1cc(NS(=O)(=O)c2ccc(N)cc2)ccc1Nc1c2ccccc2nc2c(C)cccc12 26846499 XGFCKJQTOWLCGI-UHFFFAOYSA-N 484.581 5.832 10 1 JKCF CCN(CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2ccccc2Cl)c1O 28006899 ZIFNMQPYUNOYCU-UHFFFAOYSA-N 482.411 6.738 10 1 JKCF Cc1ccc(-c2cc(Cl)ccc2OCc2ccc(F)cc2F)n1-c1cc(C(=O)O)ccc1Cl 28818972 YMZFTGODPRCRHJ-UHFFFAOYSA-N 488.317 7.315 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1cc3ccccc3cc1Oc1cc(O)cc(O)c12 587838162 AWPYACMJLLCZPO-SRGMZFCMSA-N 492.344 6.084 10 1 JKCF CCN(CC)c1ccc([C@@]2(CCC(=O)O)c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)cc1 962648417 XTHPHIVQFDYEOF-IZEXYCQBSA-N 483.656 5.388 10 1 JKCF C/C(=C\[C@@H](O)[C@@]12O[C@@]1(C)C(=O)c1ccccc1C2=O)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C 195221055 ZOTFPQWWPINASM-MAAVKIRASA-N 482.705 7.340 10 1 JKCF O=C(N=Nc1c(O)[nH]c2ccc(Br)cc12)c1cc(-c2cccs2)nc2ccccc12 253961066 TVXFWERCMXBBSU-UHFFFAOYSA-N 477.343 6.837 10 1 JKCF Cc1cc2c(cc1-n1c(C)cc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c1C)OCCO2 587579228 TWLDMMDYLLFBFD-UHSQPCAPSA-N 483.520 5.582 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)(c2ccc(N3CCOCC3)cc2)N1 587773580 KCYPLXSBTZBWMZ-QYBDOPJKSA-N 481.409 5.251 10 1 JKCF COc1ccc(OC)c2c1C[C@H](C)N[C@]2(Cc1ccc(F)cc1)c1ccc(Br)cc1O 963635623 NEUBJEWLHVDRCH-ODCWNRFASA-N 486.381 5.332 10 1 JKCF CC1=NN(c2cc(F)c(O)c(F)c2)C(=O)/C1=C\c1ccc(-c2cc(C)c(C)cc2C(F)(F)F)o1 1857544201 OOLPYEGJCIWPCF-YBEGLDIGSA-N 476.401 6.372 10 1 JKCF Cc1cc(O)nc2cc(N3C(=O)/C(=C/c4ccc5c(c4)c4ccccc4n5C)SC3=S)ccc12 1857581557 CLXBLZKQFXATFJ-CFRMEGHHSA-N 481.602 6.300 10 1 JKCF c1ccc2c(NCCCNCCCNc3c4ccccc4nc4ccccc34)c3ccccc3nc2c1 5432478 WGBHBVVVCBOHMA-UHFFFAOYSA-N 485.635 6.983 10 1 JKCF in-vitro CCCCCNC(=O)Nc1cc(OCCCn2cnc(-c3ccccc3)c2C)ccc1N(C)C 13827615 CXZWCIQHJJIWSH-UHFFFAOYSA-N 463.626 5.705 10 1 JKCF COc1cc(O)c2c(=O)c3c(CC=C(C)C)cc(O)c(O)c3oc2c1C/C=C(\C)CCC=C(C)C 43059657 OXPFVHBUHXXECD-WOJGMQOQSA-N 478.585 6.816 10 1 JKCF COC(=O)[C@@]1(C)C[C@@H]2[C@@](C)(CC[C@]3(C)[C@H]4CC(=O)c5c(cc(O)c(O)c5C)[C@]4(C)CC[C@@]23C)CC1=O 66113391 IWTGNLXWDMHZOI-QVTRRLDTSA-N 496.644 5.631 10 1 JKCF COc1ccc2c(c1)CC[C@H]1CN(CC[C@H]3CC[C@H](NC(=O)c4cnc5ccccc5c4)CC3)CCN21 101066992 RWFCYOCCQCJYSP-FDJWOJMMSA-N 498.671 5.059 10 1 JKCF CC(C)=CCC/C(C)=C/Cc1c([C@@H]2CC(=O)c3c(O)cc(O)c(CC=C(C)C)c3O2)ccc(O)c1O 203694243 MVBGKHSZTFWQIQ-QDEGKUCJSA-N 492.612 6.959 10 1 JKCF CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)[C@@H]3CC[C@@]4(C)c5c(O)c(O)cc(O)c5C[C@H]4[C@@]3(C)CC[C@H]21 238734281 JTOOVKGBFSOTNF-KXOCPAHSSA-N 466.706 7.692 10 1 JKCF Nc1ccc(Oc2ccc3nc(-c4ccccc4OCC(=O)Nc4ccccc4F)[nH]c3c2)cc1 587154226 MUTYERPYHDXCEN-UHFFFAOYSA-N 468.488 5.761 10 1 JKCF COC(=O)c1cccc(-c2cccc([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c2O)c1 587806624 KFNYDFCITZLJJH-XMHCIUCPSA-N 470.338 5.371 10 1 JKCF COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2/C=C2\SC(=S)N(C)C2=O)cc1 299835442 VZLLYAKKKQAAQB-PZLPMSIKSA-N 459.596 5.331 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3ccc(-c4nc5ccccc5s4)cc3[nH]1)[C@H]1CC=C[C@H]21 587276548 LSJQKZYQNOWXKK-RPPIVITFSA-N 479.565 6.883 10 1 JKCF Cc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1ccc2c(c1)CCC2 587750789 JNJYMDBVIZGNCJ-HWRSSNJWSA-N 453.399 6.108 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc(-c4ccc(-c5ccc(C)cc5)cc4)n3)c2C)c1 587924195 LAJXSBJWCBWJLC-UHFFFAOYSA-N 466.675 8.582 10 1 JKCF O=C(O)c1cc2cc(O)c(O)cc2c(C(=O)c2ccc(Oc3ccc(Cl)c(Cl)c3)c(F)c2)n1 13490166 UKCQEPFLAAGRPD-UHFFFAOYSA-N 488.254 5.813 10 1 JKCF O=C(Cn1c(C(F)(F)F)nc2ccccc21)/N=N\c1c(O)[nH]c2ccc(Br)cc12 13865614 UCQHXQGMILVZKU-QPLCGJKRSA-N 466.217 5.315 10 1 JKCF CCCCC(=O)N(c1ccc(Nc2c3ccccc3nc3cc(N)ccc23)cc1)S(C)(=O)=O 26839503 CLUAUIUJYUKDJV-UHFFFAOYSA-N 462.575 5.197 10 1 JKCF N[C@H](Cc1ccc(NC(=O)Nc2ccc(Nc3c4ccccc4nc4ccccc34)cc2)cc1)C(=O)O 26851022 OETJISKEAGWEPJ-XMMPIXPASA-N 491.551 5.730 10 1 JKCF Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(Cl)cc1C(F)(F)F 73258699 NBFBRRQNGMKWEL-UHFFFAOYSA-N 450.844 5.241 10 1 JKCF Cc1ccc([C@@]2(CC(=O)c3ccc(Br)cc3)NCCc3cc(C)c(F)cc32)c(O)c1 962374576 LGRYDXAWKIDSSA-RUZDIDTESA-N 468.366 5.573 10 1 JKCF CC(C)=CCCC(C)=CCc1c(O)c(O)c2oc3ccc(O)c(O)c3c(=O)c2c1CC=C(C)C 2356463435 ZOURMQOUCBHGGX-UHFFFAOYSA-N 464.558 6.513 10 1 JKCF Cc1nn(-c2ccc(C(F)(F)F)cc2)c(O)c1/N=N/c1c(O)cc(S(=O)(=O)O)c2ccccc12 3976423 ZIDBKSQKZPRLAP-OCEACIFDSA-N 492.435 5.426 10 1 JKCF CCN(CC)c1ccc(CN(C(=O)Cc2ccc(Cl)cc2)C23CC4CC(CC(C4)C2)C3)cc1 95581021 QTIHYHWTRJKJLY-UHFFFAOYSA-N 465.081 6.726 10 1 JKCF Nc1ncc2c(-c3cnn(C4CCNCC4)c3)coc2c1OCc1c(Cl)ccc(F)c1Cl 96273067 SQNBRMRPJYPSFQ-UHFFFAOYSA-N 476.339 5.223 10 1 JKCF FC(F)(F)c1cc(Br)c2[nH]c([C@H]3Nc4ccc(Cl)cc4[C@H]4C=CC[C@H]43)nc2c1 587078369 OUNRIURHZUYDDU-JKDFXYPNSA-N 468.704 6.824 10 1 JKCF Cc1ccc(O)c([C@]2(CC(=O)c3cccc(F)c3)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587730745 KDOFRXZAYXTEIE-ODCWNRFASA-N 486.356 5.792 10 1 JKCF COc1ccccc1C[C@@]1(c2ccc(O)cc2O)N[C@H](C)Cc2ccc(F)c(Br)c21 587807072 JSLMQWLHRLCRJS-SHACYNPGSA-N 472.354 5.029 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)(c2cc(C(C)(C)C)c(O)cc2O)N1 587823642 VNWKIZHPAAOROR-HAWMADMCSA-N 484.409 6.123 10 1 JKCF Cc1ccc2c(c1)Oc1cc(O)cc(O)c1[C@@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 587837585 IXFXCIOOCDZFJY-DAOPMYJZSA-N 456.311 5.240 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C(c3ccccc3)Oc3c2ccc(O)c3O)N1 587839786 USONPYGXJBYDTQ-RZFZLAGVSA-N 468.322 5.211 10 1 JKCF Cc1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(F)c(C(=O)OCc3ccccc3)c2F)s1 587943871 QXFCKQFKPZIDTQ-UHFFFAOYSA-N 481.520 6.167 10 1 JKCF CCCCn1c(O)c(/N=N\C(=O)c2ccccc2NS(=O)(=O)c2cccs2)c2ccccc21 8685556 ZKUHFPXPISFEHA-IZHYLOQSSA-N 482.587 5.933 10 1 JKCF CC(C)N(CCOc1ccc([C@H](c2c(O)ccc3ccccc23)N2CCC(O)CC2)cc1)C(C)C 72178793 HUOYOCTYGJBZAA-SSEXGKCCSA-N 476.661 5.589 10 1 JKCF COc1ccc(-c2cc(=O)n(-c3cccc(Cl)c3)c(N3CCCC3)c2/N=N/c2ccc(C)cc2)cc1 103208917 SGHYMWTXSRLBEY-QNEJGDQOSA-N 499.014 7.491 10 1 JKCF Cc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(-c3cnc(C)o3)cc2)cn1 113625897 LYYVPJYKSNLVDH-UHFFFAOYSA-N 467.934 5.039 10 1 JKCF COc1cccc(NC(=O)Oc2ccc3c(c2)CN2CCc4c([nH]c5ccccc45)[C@@H]2N3C)c1 169341066 QIWBJLBDULQJET-AREMUKBSSA-N 454.530 5.294 10 1 JKCF CC[C@]1(c2cc(Br)cc([N+](=O)[O-])c2O)N[C@H](C)Cc2cc(Br)c(F)cc21 587679224 MSPADGCSLPZICQ-LZVRBXCZSA-N 488.151 5.152 10 1 JKCF CCCc1ccc(-n2c(C)cc([C@H]3N[C@@H](C(=O)O)Cc4cccc(OC(F)(F)F)c43)c2C)cc1 962646764 XFBMXNYXXWNABP-ZJSXRUAMSA-N 472.507 5.634 10 1 JKCF COc1ccc(OC)c2sc(N3C(=O)/C(=C/c4cccc([N+](=O)[O-])c4)N=C3c3ccccc3)nc12 6019441 CZCUAZKCMKYIMO-JXAWBTAJSA-N 486.509 5.056 10 1 JKCF Oc1c2cccc1CNc1cc[n+](c3ccccc13)CCCCC[n+]1ccc(c3ccccc31)NC2 96927326 YEKRVSVKCATFJH-UHFFFAOYSA-P 476.624 5.682 10 1 JKCF O=C1N=C(Nc2ccc(Oc3ccccc3)cc2)S/C1=C/c1ccc(N2CCOCC2)cc1 299867931 QULJPDCSSCOAQA-HKOYGPOVSA-N 457.555 5.398 10 1 JKCF O=C1OC(c2ccc(/N=N/c3ccc(N4CCOCC4)cc3)cc2)=N/C1=C/c1ccc(Cl)cc1 473154926 MVCHDLAJTNUPAE-PDAFPCLMSA-N 472.932 5.937 10 1 JKCF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccccc1 587872391 WXQWIGATUMOPCR-UHFFFAOYSA-N 467.544 6.396 10 1 JKCF CC(C)=CCCC(C)=CCc1c([C@H]2CC(=O)c3c(O)cc(O)c(CC=C(C)C)c3O2)ccc(O)c1O 2356652702 MVBGKHSZTFWQIQ-HHHXNRCGSA-N 492.612 6.959 10 1 JKCF CCCc1c(O)ccc2c1O[C@@H](C1=S=C(c3ccc(-c4ccc(C=O)s4)s3)C=C1)CC2=O 587492891 CZLLNNHBDKRKLA-LJQANCHMSA-N 480.632 5.977 10 1 JKCF Cc1[nH]c2ccccc2c1CCNC(=O)CCCCNCc1cc(Cl)c2cccnc2c1O 1857612132 KPOVPRMBLDWGSS-UHFFFAOYSA-N 464.997 5.002 10 1 JKCF Nc1ccc(CCS(=O)(=O)Nc2ccc(Nc3c4ccccc4nc4ccccc34)cc2)cc1 26851537 MBPNKQVZRPUMKK-UHFFFAOYSA-N 468.582 5.698 10 1 JKCF CN1c2ccccc2C(=O)N2CCc3c(n(C(=O)c4ccc(Cl)cc4)c4ccc(Cl)cc34)[C@@H]21 95556996 OCRCOKWXIJXSNW-XMMPIXPASA-N 476.363 5.784 10 1 JKCF COc1ccc2c(c1)CC[C@@H]1CN(CC[C@H]3CC[C@H](NC(=O)c4ccnc5ccccc45)CC3)CCN21 101034383 CADCSOBVENQHJX-PZUNEJSGSA-N 498.671 5.059 10 1 JKCF CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@](C)(F)/C=C/[C@@]12O[C@@]1(C)C(=O)c1ccccc1C2=O 254005314 UGWHWCYPGVOKBI-NCBCSRLTSA-N 484.696 8.317 10 1 JKCF Cc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1cccc2ccccc12 587750336 HSEQRTMBUDLGNA-QWXGXRTQSA-N 463.394 6.773 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](/C=C/c2ccc(N(C)C)cc2)(c2ccccc2)N1 587757042 UDVRFONOONULGN-XWWBMUKJSA-N 465.410 6.145 10 1 JKCF Cc1ccc(COc2ccc([C@]3(C)N[C@@H](C)Cc4ccc(F)c(Br)c43)c(O)c2)cc1 587803059 VVBGDHKNVSEERH-LMKMVOKYSA-N 470.382 5.979 10 1 JKCF Cc1ccc2c(c1)Oc1cc(O)cc(O)c1[C@]21N[C@H](C)Cc2cc(Br)c(F)cc21 587837700 KLAIZKGPTQBCBY-SPSFWMDKSA-N 456.311 5.240 10 1 JKCF O=C1C(=Cc2ccc(Cl)cc2Cl)C(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1 653779477 SUXFAQBXARMQLQ-UHFFFAOYSA-N 478.162 6.679 10 1 JKCF Cc1ccc(-n2c(C)ccc2-c2cc(Cl)ccc2OCc2ccc(F)cc2F)cc1C(=O)O 28707663 QFIKTTSVUQZPAH-UHFFFAOYSA-N 467.899 6.970 10 1 JKCF Cc1ccc([C@H](Nc2ccc(Nc3ccnc4cc(Cl)ccc34)cc2)c2nnnn2C(C)(C)C)cc1 96915659 PLCMXVULKGEYMQ-SANMLTNESA-N 498.034 6.883 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(Cl)cc(I)c2O)N1 587738833 RALMHYXDPZSSTH-MLXNANBUSA-N 496.545 5.175 10 1 JKCF COc1cc(/C=C/c2nc3cccc(C(=O)Nc4ccc(C(F)(F)F)cc4)c3[nH]2)cc(O)c1O 587784567 ANEIUDSTRCKHEY-BJMVGYQFSA-N 469.419 5.424 10 1 JKCF COc1cc2c(cc1OC)[C@](Cc1ccc(Br)cc1)(c1ccc(O)cc1O)N(C)[C@@H](C)C2 962615916 AOYCITGGLIGYDN-QMTYFTJSSA-N 498.417 5.240 10 1 JKCF Oc1ccc2ccccc2c1[C@H](Nc1nc2ccccc2s1)c1cccc(Cl)c1Cl 169351670 OOIYIULLGMYHRW-HSZRJFAPSA-N 451.378 7.663 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(Br)c(Cl)c(Cl)c2O)N1 587674679 YYNGGPNTBTVJBN-WDDATRMLSA-N 483.990 5.987 10 1 JKCF CC[C@]1(c2cc(Br)cc([N+](=O)[O-])c2O)N[C@@H](C)Cc2ccc(F)c(Br)c21 587675707 AXDDZZWSKPRTHG-NIVTXAMTSA-N 488.151 5.152 10 1 JKCF COC(=O)c1ccc(F)c(-c2cccc([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c2O)c1 587716349 JOIZKCGEBYXSAK-VERVWZFWSA-N 488.328 5.510 10 1 JKCF Cc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1cccc2ccccc12 587750566 ITXFDTGKHVXJDG-QWXGXRTQSA-N 463.394 6.773 10 1 JKCF CCN(Cc1ccccc1)c1ccc([C@@H]2N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)cc1 963166983 CYPLRCPZBVHZJC-ZEQRLZLVSA-N 488.937 6.074 10 1 JKCF COc1ccccc1NC(=S)N1N=C(c2ccc3ccccc3c2O)C[C@@H]1c1ccccc1OC 1857565321 ZKHFGBMCENNRDV-XMMPIXPASA-N 483.593 6.111 10 1 JKCF CC[C@H](C)c1cc(C)c2c(c1O)[C@@H](NC(=O)CN1CCN(c3cc(Cl)cc(Cl)c3)CC1)CC2 26172009 XKPMRMVKUDKXCU-HJPURHCSSA-N 490.475 5.447 10 1 JKCF CC1=NN(c2ccc3c(c2)Nc2ccccc2S3)[C@@H]2N=C(S)N[C@@H](c3ccccc3O)[C@H]12 103171522 FFNBZRJQZZHTHY-VABKMULXSA-N 459.600 5.369 10 1 JKCF Nc1ccc(Oc2ccc3nc(-c4ccccc4NS(=O)(=O)c4ccc(F)cc4)[nH]c3c2)cc1 587171248 NIIZPUHKOSPQRN-UHFFFAOYSA-N 474.517 5.544 10 1 JKCF O=C1c2ccc(O)cc2O[C@]2(C=C(c3ccccc3)Oc3c2ccc(O)c3O)[C@@H]1c1ccc(F)cc1 587355949 HJEPDVRDBUQAAI-IRPSRAIASA-N 482.463 5.630 10 1 JKCF COc1cccc(-c2cc(-c3cc(C)n(-c4ccc(C(=O)O)cc4)c3C)nc3c2oc2ccccc23)c1 587363124 QANKKGDJQHYWDM-UHFFFAOYSA-N 488.543 7.429 10 1 JKCF CCc1ccc2c(c1)C(=O)[C@]1(CC(=O)c3ccc4c(c3O1)CCCC4)[C@@H](c1ccc(O)c(O)c1)O2 587535387 JTMAKCUJKNIVAA-FQLXRVMXSA-N 470.521 5.260 10 1 JKCF Cc1c([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc2n1Cc1ccccc1Cl 587550571 XPUTUHGUPNEOAL-POURPWNDSA-N 495.962 7.060 10 1 JKCF COc1cc2c([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c(C)n(C)c2cc1Br 587684902 QQEVGZZDTVDNCV-CHNSCGDPSA-N 496.218 5.783 10 1 JKCF Cc1ccc(C)n1-c1cc(COc2ccc3c(c2)OC[C@@H]3CC(=O)O)ccc1OCc1ccccc1 653726353 BQKBCTUZBLGRIT-DEOSSOPVSA-N 483.564 6.203 10 1 JKCF O=[N+]([O-])c1ccc(N[C@@H](c2ccc(Br)cc2)c2ccc3cccnc3c2O)cc1 653780789 SNADEQOIMAYFQF-FQEVSTJZSA-N 450.292 5.813 10 1 JKCF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@@]1(CN=[N+]=[N-])c1ccc(Cl)cc1 961747056 FJHXESAUCJLHQN-XMMPIXPASA-N 453.974 6.045 10 1 JKCF COc1ccc2c(c1OC)[C@]1(CCc3ccc(C)c(O)c31)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962683148 ZCBQDBQAJWYCAN-HHHXNRCGSA-N 497.513 5.625 10 1 JKCF Cc1cc([C@@]2(C)CCCC2(C)C)c(O)c(O)c1Cc1cc(O)c(O)c([C@@]2(C)CCCC2(C)C)c1 14587380 MCXRIDOZKCUBHM-LOYHVIPDSA-N 466.662 7.344 10 1 JKCF biogenic CC(C)Cn1c(O)c(/N=N/C(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c2ccccc21 101711431 RRRWWJGVCFXMTB-OCEACIFDSA-N 468.579 5.102 10 1 JKCF C/C(=C\C[C@@]12O[C@@]1(CO)C(=O)c1ccccc1C2=O)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C 195050559 LNQVWGHNPYNTIE-SYSGAKPQSA-N 482.705 7.341 10 1 JKCF COc1ccc([C@H](Nc2ncc(Cl)cc2C)c2ccc3cccnc3c2O)c(OC)c1OC 203771315 CMWKCNRKEDLALP-OAQYLSRUSA-N 465.937 5.525 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc(COc4ccc(F)cc4Cl)n3)c2C)c1 587924055 AYQUOLKWXOBZSW-UHFFFAOYSA-N 459.011 7.311 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc([C@H]4CCN(C(=O)OC(C)(C)C)C4)n3)c2C)c1 587924648 HGYXDBIPHJBQHW-SFHVURJKSA-N 469.676 6.664 10 1 JKCF Cc1ccc(-c2ccc(CCC(=O)O)n2C[C@@H](c2cccc(Br)c2)N(C)C)s1 587941929 YGLFGPNNSFDNTL-FQEVSTJZSA-N 461.425 5.608 10 1 JKCF CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)cc(-c2ccccc2Cl)c1O 28010429 UNDQKRWSTQSKMI-UHFFFAOYSA-N 466.412 7.500 10 1 JKCF CCCn1c2ccc([C@@H]3CCCCO3)cc2c2c3c(c4c(c21)CCc1c-4cnn1C)C(=O)NC3 49036726 UUBXBQZHBPECIP-QHCPKHFHSA-N 454.574 5.189 10 1 JKCF c1cc(N2CCCCC2)ccc1CNC[C@@H]1CCC[C@@H](CNCc2ccc(N3CCCCC3)cc2)C1 95589269 WBBSVFZJQMADCC-LOYHVIPDSA-N 488.764 6.353 10 1 JKCF CC(C)=CCC/C(C)=C/Cc1c(O)c(O)c2c(c1CC=C(C)C)OC[C@@H](Cc1ccc(O)cc1)C2=O 238734538 SKJPIPUYKGSVAM-OVBPWOOMSA-N 490.640 6.981 10 1 JKCF O=C1c2ccccc2C(=O)c2c1ccc1[nH]c(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)nc21 587112662 PSAPDIMTDIQSIC-UHFFFAOYSA-N 484.433 6.816 10 1 JKCF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccccc2C(=O)c2c(NC(C)C)ccc(NC(C)C)c21 587472210 ZECHMKJPHJYQSQ-HKBQPEDESA-N 498.623 6.439 10 1 JKCF Cc1c([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc2n1Cc1ccccc1F 587567158 FMCQWCDMWMQTQP-BHBYDHKZSA-N 479.507 6.546 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(C(C)(C)C)cc(Br)c2O)N1 587679040 PPSQRLWITJKXHP-YPMLDQLKSA-N 471.208 5.977 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccc3ccccc3c1Oc1cc(O)cc(O)c12 587841683 NFNVPYPROBQFDT-NRRJATNASA-N 492.344 6.084 10 1 JKCF CC(C)c1ccc2[nH]c(O)c(/N=N\C(=O)c3cccc(S(=O)(=O)Nc4ccc(Cl)cc4)c3)c2c1 13123105 PIXHKFNVBYMRQV-DQSJHHFOSA-N 496.976 6.375 10 1 JKCF C[C@@H](/N=N/c1nc2ccc(Br)cc2s1)c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1 169730146 NRGAOYXXLUBYQS-IIVKIZHKSA-N 490.766 7.515 10 1 JKCF CC1(C)CC[C@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)C[C@@H](N=[N+]=[N-])[C@H](O)C(C)(C)[C@@H]6CC[C@]54C)[C@H]2[C@H]1OC3 1772598362 RJCIBLUPPOYIIM-RXSRHIORSA-N 483.741 7.526 10 1 JKCF CCCn1c2ccc([C@@H]3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3 49046129 ILSOSVAUZNKTQH-QHCPKHFHSA-N 454.574 5.189 10 1 JKCF Oc1ccc2ccccc2c1[C@H](Nc1nc2c(Cl)cccc2s1)c1ccc(Cl)cc1Cl 169351594 QSHYXYQFWFUTET-JOCHJYFZSA-N 485.823 8.317 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc(CCCNC(=O)OC(C)(C)C)n3)c2C)c1 587924311 RGXCOVTXIDHHOC-UHFFFAOYSA-N 457.665 6.397 10 1 JKCF Cc1cc(NS(=O)(=O)c2ccc(NCc3ccc(CCCc4ccccc4)cc3O)cc2)no1 1857635380 FZSAPYYZUUBFBJ-UHFFFAOYSA-N 477.586 5.277 10 1 JKCF CN(C)c1ccc([C@@H]2SCC(=O)N2c2ccc(Oc3ccc(Cl)cc3)c(Cl)c2)cc1 5582031 IKTODYNLMXEQOO-QHCPKHFHSA-N 459.398 6.630 10 1 JKCF O=[N+]([O-])c1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1/N=N\c1c(O)[nH]c2ccccc12 13878680 BBQPETWQPNIQGN-VHXPQNKSSA-N 471.882 5.651 10 1 JKCF Cc1c(N)cc(-n2c(C)ccc2-c2cc(C(F)(F)F)ccc2OCc2ccc(F)cc2)cc1C(=O)O 28707717 VJXHZDZHEPSJLA-UHFFFAOYSA-N 498.476 6.778 10 1 JKCF Nc1ccc(Oc2ccc3nc(-c4sc5cc(Br)ccc5c4N)[nH]c3c2)cc1 587031230 MGZBRPITFKAJEO-UHFFFAOYSA-N 451.349 6.164 10 1 JKCF COC(=O)c1ccc(F)c(-c2cccc([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c2O)c1 587722262 XSSHBFSBKWUREK-YTEVENLXSA-N 488.328 5.510 10 1 JKCF C[C@@]1(CC(=O)Nc2ccc(N=Nc3ccccc3)cc2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962979591 TUGZLXFHDGIVAM-NLFFAJNJSA-N 498.917 5.877 10 1 JKCF Oc1ccc(C=Cc2cc(O)c3c(c2)O[C@@H](c2ccc(O)c(O)c2)[C@H]3c2cc(O)cc(O)c2)cc1 2356670162 BNYFXWWTCAXKNW-XCZPVHLTSA-N 470.477 5.356 10 1 JKCF COc1cc2c(cc1Br)CCN(C/C=C/c1ccc(N(C)C)cc1)C[C@@H]2c1ccccc1 3810260 QFAQRVOFZAGAIX-DIJOXEGBSA-N 491.473 6.227 10 1 JKCF O=C(O)c1ccc(NS(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@H](c2ccccc2F)N3)cc1 13152859 CTTOGPAAVKCXEG-XLNZFTOWSA-N 464.518 5.151 10 1 JKCF CCc1nc2c(C)cc(C)nc2n1Cc1ccc(N(CC)[C@H](C(=O)O)c2ccccc2)c(C)c1 13732511 QDBQENPGIAWQQM-SANMLTNESA-N 456.590 5.619 10 1 JKCF O=C(c1ccccc1)c1ccc(NCc2ccccc2)c2c1NC(c1ccccc1)(c1ccccc1)CO2 27559238 HYDPGJBIXXCUIM-UHFFFAOYSA-N 496.610 7.278 10 1 JKCF CCCCN(CCCC)c1ccc(C(NC(=O)Cc2ccccc2)NC(=O)Cc2ccccc2)cc1 95577116 QTZWTHJJQQMEJE-UHFFFAOYSA-N 485.672 5.810 10 1 JKCF COc1cc(-c2nc(CNC(=S)SC)cc3c2[nH]c2ccccc23)cc(OC)c1OC 474605847 GMRGJBLBQSVLKJ-UHFFFAOYSA-N 453.589 5.146 10 1 JKCF Nc1ccc(Oc2ccc3nc(-c4ccc(F)c(-c5ccc(C(=O)O)c(F)c5)c4)[nH]c3c2)cc1 587138518 LRMUNEDHPRZHPP-UHFFFAOYSA-N 457.436 6.248 10 1 JKCF Cc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1ccc(C(=O)O)cc1 587753778 WSLOPXHMTSXVQD-IPQOISQHSA-N 457.343 5.318 10 1 JKCF Cc1ccc2c(c1)C(=O)[C@]1(N[C@H](C)Cc3cc(Br)c(F)cc31)[C@H](c1ccc(O)c(O)c1)O2 587828852 AJPFNYSULCNXDM-AQILLEIESA-N 498.348 5.054 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccc3ccccc3c1Oc1cc(O)cc(O)c12 587841686 NFNVPYPROBQFDT-WHDAMIPWSA-N 492.344 6.084 10 1 JKCF Cn1cccc1CN1CCc2sccc2[C@H]1c1cc2c3c(c1O)C(C)(C)CCN3CCC2(C)C 962402353 ZLHGMUACSJZWIL-VWLOTQADSA-N 475.702 6.109 10 1 JKCF Cc1cc([C@H]2N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c(C)n1-c1ccc(OC(F)F)cc1 962981664 VOIVRYHVILDIMN-GHTZIAJQSA-N 482.861 5.315 10 1 JKCF Cc1ccc(-n2cc([C@]3(c4ccccc4O)c4ccsc4CCN3Cc3cccnc3)cn2)cc1 962996530 JVNPAIWXGCLCKQ-LJAQVGFWSA-N 478.621 5.693 10 1 JKCF COc1ccc2c(c1)[C@]1(N[C@H]3CC[C@H]23)c2ccccc2C(=O)c2c(Nc3ccc(C)cc3)ccc(O)c21 962997155 QXKJLEAYIBSVIN-XJUCSQNASA-N 488.587 6.138 10 1 JKCF CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(NC(C)=O)ccc23)c(OC)c1 26848486 YCHGIIYNGDBDHM-UHFFFAOYSA-N 492.601 5.640 10 1 JKCF COc1cc2c(cc1OC)[C@@H](COc1ccc(N(C)C)cc1)N(C(=O)c1cccc(Cl)c1)CC2 96271943 MGLGWXAYVTVJOC-XMMPIXPASA-N 480.992 5.242 10 1 JKCF Nc1ccc(Oc2ccc3[nH]c(-c4cc(Br)cn(Cc5ccccc5)c4=O)nc3c2)cc1 587007252 YQZZTHSTEWYFHP-UHFFFAOYSA-N 487.357 5.577 10 1 JKCF Nc1ccc(Oc2ccc3[nH]c(-c4ccc(Oc5ccc(C(F)(F)F)cc5)cc4)nc3c2)cc1 587114347 RNEUWPAHNAWKCZ-UHFFFAOYSA-N 461.443 7.416 10 1 JKCF Cc1c(F)cccc1-c1cc(-c2nc3ccc(Oc4ccc(N)cc4)cc3[nH]2)cc([N+](=O)[O-])c1 587137234 VKPSUZFDFVLEAO-UHFFFAOYSA-N 454.461 6.627 10 1 JKCF Cc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1ccc2ccccc2c1 587750372 HXGAQJJBICQCFU-WZQKQDCOSA-N 463.394 6.773 10 1 JKCF COc1cc([C@@H]2CC(c3ccc(O)c(C)c3)=NN2C(=S)Nc2ccccc2C)cc(OC)c1OC 28653278 HOLSGPDPIUSDOB-QFIPXVFZSA-N 491.613 5.583 10 1 JKCF CCOc1ccc(N2CC(Oc3ccc([C@H](C)CC(=O)c4cccc(NC(C)=O)c4)cc3)C2)cc1 96172982 DHXSWQHRAOQOBB-HXUWFJFHSA-N 472.585 5.688 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C(c3ccccc3)Oc3cc(O)cc(O)c32)N1 587840260 XLMVJBZCPFAKBZ-RZFZLAGVSA-N 468.322 5.211 10 1 JKCF COc1ccccc1C(=O)C[C@@]1(c2ccc(C)cc2O)c2ccsc2CCN1Cc1cccn1C 962374424 PRTQEFLGLPRWHX-GDLZYMKVSA-N 486.637 5.684 10 1 JKCF Cc1cc2c(n1-c1cc(F)cc(F)c1)CC(C)(C)C[C@]21N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962731012 PYVZIPMPTZMDLP-ATIYNZHBSA-N 488.500 5.926 10 1 JKCF CN(C)c1ccc(/C=C/c2cc(-c3n[nH]c(=N)s3)c3cc(Br)ccc3n2)cc1 1857595271 ZVPWJWZAEYGLLY-XVNBXDOJSA-N 452.381 5.165 10 1 JKCF CC(=O)c1ccc2c(/N=N/c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c3cccc(C(C)=O)c3c(O)c2c1 27521852 QYAQNCJHIOEOEM-OCEACIFDSA-N 472.413 6.336 10 1 JKCF Cc1ccc(-c2cc(Cl)ccc2OCc2ccc(F)cc2F)n1-c1cc(Cl)cc(C(=O)O)c1 28819005 XWEFTODBEOPIQW-UHFFFAOYSA-N 488.317 7.315 10 1 JKCF CN(C)c1ccc([C@@H]2SCC(=O)N2c2nnc(Cn3c4ccccc4c4ccccc43)s2)cc1 53294953 OJQPNFRAXXHBMD-VWLOTQADSA-N 485.638 5.539 10 1 JKCF COc1cccc(CNCCCNc2ccnc3cc(Cc4cc(C)cc(C)c4)ccc23)c1O 72123118 UWBSYNAFQXDNSO-UHFFFAOYSA-N 455.602 5.748 10 1 JKCF O=C(O)CN1C(=O)/C(=C/c2ccc3cc(OCc4cccc(Cl)c4)ccc3c2)SC1=S 98085521 GDQCNHCKDYZKQA-JMIUGGIZSA-N 469.971 5.358 10 1 JKCF C[C@@]1(c2ccc(O)c(CN3CCCCCC3)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587346095 RIMBNKHIFMGWBH-YTMVLYRLSA-N 475.560 5.887 10 1 JKCF C[C@@]1(c2ccc(C(=O)C(=O)c3ccccc3)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587354156 NHJCNEIARQXCGZ-VIZCGCQYSA-N 480.491 5.871 10 1 JKCF CC1(C)CCC[C@]2(C)c3cc(O)c(O)cc3[C@]3(C[C@H]12)Oc1ccccc1C(=O)[C@H]3C(=O)c1ccco1 587613285 XXDSIVTUSMPVGT-FGMVWKIJSA-N 486.564 6.148 10 1 JKCF Cc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1ccccc1Br 587676615 FRBWBDDTSNEHIF-IPQOISQHSA-N 492.230 6.382 10 1 JKCF CC(C)(C)c1cc([C@@H]2NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)c(O)c(C(C)(C)C)c1 962959290 QXKBLBHMVYSPKC-QHCPKHFHSA-N 475.595 6.747 10 1 JKCF COC(=O)[C@]1(C)C[C@@H]2[C@](C)(CC[C@]3(C)[C@@H]4CC(=O)c5c(cc(O)c(O)c5C)[C@@]4(C)CC[C@]23C)CC1=O 2356645206 IWTGNLXWDMHZOI-MWXLQCOKSA-N 496.644 5.631 10 1 JKCF Oc1cc(O)cc([C@@H]2c3c(/C=C/c4ccc(O)c(O)c4)cc(O)cc3O[C@H]2c2ccc(O)c(O)c2)c1 5758825 MTYSFTYBAMMIGE-TUOLRTHKSA-N 486.476 5.062 10 1 JKCF CO[C@H]1Cc2cccc(c2)Oc2c(O)cccc2CCc2ccc(cc2)Oc2cc1cc(O)c2O 14587004 FMXHHHCREWAZNN-SANMLTNESA-N 470.521 6.417 10 1 JKCF biogenic CC1(C)CCC[C@@]1(C)c1cc(CCc2cc(O)c(O)c([C@]3(C)CCCC3(C)C)c2)cc(O)c1O 14587386 MYECOVYBJKADOX-KYJUHHDHSA-N 466.662 7.230 10 1 JKCF biogenic CC(=O)c1ccc(NCC(=O)N[C@@H](c2ccc(C)cc2)c2cc(Cl)c3cccnc3c2O)cc1 40899162 NUTGQWSCVAFRSS-VWLOTQADSA-N 473.960 5.423 10 1 JKCF COc1c(-c2ccc(O)c(O)c2C/C=C(\C)CCC=C(C)C)oc2cc(O)cc(O)c2c1=O 72176615 AGJPGVFVAYNHMZ-OVCLIPMQSA-N 452.503 5.526 10 1 JKCF CC[C@H](C)Cn1c(-c2ccc(N3CCCC3)cc2)nc2c(NC[C@@H](C)c3ccccc3)ncnc21 82188078 YIHPGWMPQIPKMK-FCHUYYIVSA-N 468.649 6.355 10 1 JKCF Cc1ccc([C@]2(c3cc(O)c(O)c([N+](=O)[O-])c3)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587744293 GTYZCOMQGDBSDJ-ZAMGYDSWSA-N 487.325 5.042 10 1 JKCF COc1ccc2c(c1OC)[C@]1(CCc3c1ccc(O)c3O)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962670989 HRRYOFCVGYSFRJ-AREMUKBSSA-N 499.485 5.022 10 1 JKCF CC(C)(C)c1ccc(Oc2ccc(OC(=O)CSc3nnc(-c4ccc(O)c(O)c4)o3)cc2)cc1 1857744871 YODIUTJTSFDOLR-UHFFFAOYSA-N 492.553 5.935 10 1 JKCF Cc1cc(O)c(C2=NN(c3ccc(S(N)(=O)=O)cc3)[C@H](c3ccccc3Cl)C2)cc1Cl 73162502 PUPBQXYQKQWRSV-NRFANRHFSA-N 476.385 5.011 10 1 JKCF CC1(C)C(=O)CC[C@]2(C)[C@@H]1CC[C@]13C=C(COC(=O)/C=C\c4ccc(O)c(O)c4)[C@H](CC[C@@H]21)C3 238789484 XIQQBVLJVNOJJU-RJSPSPLYSA-N 464.602 5.802 10 1 JKCF Nc1ccc(Oc2ccc3nc(/C=C\c4cc(Br)c5c(c4)OCCO5)[nH]c3c2)cc1 587001583 NWNKIPPXUQXINU-QPIMQUGISA-N 464.319 5.642 10 1 JKCF CC(C)(C)OC(=O)N1CCc2scc(-c3nc4ccc(Oc5ccc(N)cc5)cc4[nH]3)c2C1 587031594 IZUPSOYYVFFBDZ-UHFFFAOYSA-N 462.575 5.959 10 1 JKCF Cc1cc(C(=O)O)ccc1-n1c(C)cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1C 587579944 WFVOXDZGGDVULL-SHQCIBLASA-N 469.493 5.509 10 1 JKCF Cc1[nH]c(N=Nc2cccc(C(=O)O)c2)c(C)c1[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587590494 SKWWFRWFMSQINB-NEKDWFFYSA-N 497.507 6.328 10 1 JKCF CC[C@H](C)c1ccc2[nH]c(-c3ccc(N(C)C)cc3)c(-c3nc4ccccc4c4ccccc34)c2c1 587644010 YWLWKIGORZKJHK-NRFANRHFSA-N 469.632 8.783 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](Cc2ccc(F)cc2)(c2ccc(O)cc2O)N1 587730356 FMAUTPQNQPITRP-ZLOXQWCVSA-N 460.318 5.159 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@H]3C(C)(C)CCC[C@]3(C)c3cc(O)c(O)cc32)N1 587833216 MLPRUWGOEXFKBX-ZGVSZXGBSA-N 488.441 6.265 10 1 JKCF COc1ccc2c(c1OC)[C@@]1(CCc3ccc(C)c(O)c31)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962683153 ZCBQDBQAJWYCAN-MHZLTWQESA-N 497.513 5.625 10 1 JKCF CC(C)Cn1c2ccc([C@@H]3CCCCO3)cc2c2c3c(c4c(c21)CCc1c-4cnn1C)C(=O)NC3 49111500 RBIBLTVKXKUJGZ-DEOSSOPVSA-N 468.601 5.435 10 1 JKCF O=[N+]([O-])c1ccc2c(Nc3ccc(CS(=O)(=O)Nc4ccccn4)cc3)c3ccccc3nc2c1 169331703 AMSJLNJWYZYNHQ-UHFFFAOYSA-N 485.525 5.377 10 1 JKCF C[C@]1(c2ccc(C(=O)C(=O)c3ccccc3)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587601797 HRYSAGLBXYLKHU-PWUYWRBVSA-N 464.473 5.335 10 1 JKCF Cc1ccc(-c2cc3c(n2-c2c(Br)cccc2-c2cnn(C)c2)CC(C)(C)CC3=O)cc1 587935008 LIDQHWLIPNVYBS-UHFFFAOYSA-N 488.429 6.771 10 1 JKCF C[C@@]1(c2cc(OCc3ccccc3)cc([N+](=O)[O-])c2O)NCCc2cccc(-c3ccccc3)c21 962670018 QDBVHDRFRNTZTB-LJAQVGFWSA-N 466.537 5.956 10 1 JKCF Cc1nnc(-c2ccc(C)c(-c3ccc(C(=O)Nc4cccc(N5CCN(C)CC5)c4)cc3)c2)o1 29131395 MKSXAEYEPZJNDW-UHFFFAOYSA-N 467.573 5.025 10 1 JKCF CCOc1ccc([C@]2(c3ccccc3)N[C@H](C)Cc3ccc(F)c(Br)c32)c(O)c1 587800351 FZRBMYPCUBHEJO-MYYSRTQBSA-N 456.355 5.519 10 1 JKCF O=C(O)CN1C(=O)/C(=C/c2ccc3c(c2)c2ccccc2n3Cc2cccc(F)c2)SC1=S 1857755350 UPVPMNKRNFAJMX-UUYOSTAYSA-N 476.554 5.268 10 1 JKCF CCCN(c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1)[C@H](C(=O)O)c1ccccc1 13732468 IBOMUNBFESSIAD-SANMLTNESA-N 456.590 5.701 10 1 JKCF CN(C)c1ccc([C@@H]2SCC(=O)N2c2nnc(Cn3c4ccccc4c4ccccc43)o2)cc1 53243918 SANXNKXTOZVXEQ-VWLOTQADSA-N 469.570 5.070 10 1 JKCF CN1c2ccccc2C(=O)N2CCc3c(n(Cc4ccc(Cl)cc4Cl)c4ccccc34)[C@H]21 64453543 HQJFSYHYSBTGCA-VWLOTQADSA-N 462.380 6.143 10 1 JKCF Cc1ccc2c3c(cc(-c4ccc5c(c4)[C@H]4C=CC[C@H]4[C@@H](C(=O)O)N5)nc13)-c1ccccc1C2=O 587095982 DVSCOPSAHRZVOP-DPELMXMRSA-N 458.517 5.960 10 1 JKCF Cc1ccc(O)c([C@]2(CC(=O)c3ccco3)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587828167 MPLQNXWNBANHPE-PSLXWICFSA-N 458.327 5.246 10 1 JKCF COc1ccc(O)c(C2=NN(C(=S)Nc3ccccc3)[C@@H](c3cccc4ccccc34)C2)c1 1772573380 CFHDHXFSYXUORD-RUZDIDTESA-N 453.567 6.102 10 1 JKCF COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(/N=N/N(C)C)ccc12 26939902 JCIWLWKZKPXISL-BYCLXTJYSA-N 464.551 5.072 10 1 JKCF CCN(CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2ccc(OC)cc2)c1O 28015176 RIYUEXJNWCEPNE-UHFFFAOYSA-N 477.992 6.093 10 1 JKCF O=C1C(CCCCCCc2ccccc2)C(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1 28477558 OQFFEHHVKRCXNU-UHFFFAOYSA-N 481.423 7.098 10 1 JKCF CCN1C=CC=C/C1=C\C=C1/SC(/C=C2\Sc3ccc4ccccc4c3N2CC)=[N+](CC)C1=O 36447437 UIVAEKICXHDHTO-OCQVVQNISA-N 486.686 6.491 10 1 JKCF Cc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1ccc2c(c1)OCCO2 587751283 LWPPKUXGAHEJDG-RZFZLAGVSA-N 471.370 5.391 10 1 JKCF CC(=O)c1cccc(-n2c(C)cc([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c2C)c1 587752923 UQCIJNJSHNPZIG-RKNYENMMSA-N 455.371 5.822 10 1 JKCF Cc1cc2c(n1-c1cc(F)cc(F)c1)CC(C)(C)C[C@@]21N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962731015 PYVZIPMPTZMDLP-NVQXNPDNSA-N 488.500 5.926 10 1 JKCF COc1ccc(OC[C@@H]2c3ccc(N4CCOCC4)cc3CCN2C(=O)c2cccc(Cl)c2)cc1 1772615568 MAGDIRHBMDBMBD-HHHXNRCGSA-N 493.003 5.004 10 1 JKCF OCCCc1ccc(CCc2c(O)c(O)c3c(O)cccc3c2C=Cc2ccc(O)c(O)c2)cc1 2356366908 SHDDWFSPTDURRR-UHFFFAOYSA-N 472.537 5.248 10 1 JKCF CC[C@H](CC[C@H](CC(=O)C[C@H](O)CCc1ccc(O)c(O)c1)c1ccc(O)c(OC)c1)CC(C)C 85626260 CLKDHIMIVSETEX-KIFXHHALSA-N 486.649 6.091 10 1 JKCF biogenic,in-vitro CC[C@@H](c1nc2ccc(Oc3ccc(N)cc3)cc2[nH]1)n1cc(I)c(C)n1 587184985 OINGTUGCIMFQCR-IBGZPJMESA-N 473.318 5.046 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3ccc(C(=O)c4ccccc4)cc3[nH]1)[C@@H]1CC=C[C@@H]21 587276127 JMHPQDUUNKGZLM-FHAGJXEFSA-N 450.498 5.837 10 1 JKCF Cc1ccc2c(c1)C(=O)[C@]1(CC(=O)c3ccc4c(c3O1)CCCC4)[C@@H](c1ccc(O)c(O)c1)O2 587536285 SZMVMDDRFKLDFV-VSGBNLITSA-N 456.494 5.006 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(-c3ccc(C(F)(F)F)cc3)ccc2O)N1 587709755 ARVRZRQVLXQNBY-YTEVENLXSA-N 480.299 6.603 10 1 JKCF Cc1cc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1ccc(C(=O)O)cc1 587750916 KLVQKKXGISRCGB-RKNYENMMSA-N 471.370 5.492 10 1 JKCF Cc1cc2c(n1-c1cc(F)cc(F)c1)CC(C)(C)C[C@]21c2c(F)cccc2C[C@H]2CCCN21 963112412 SNSOWIHCUKYYKZ-LYZGTLIUSA-N 450.548 6.440 10 1 JKCF C[C@H](NC(=O)c1cnn(C)c1Cl)c1ccc(O[C@@H]2CCN(c3ccc(OCC4CC4)cc3)C2)cc1 1772596239 NBDOGMBPFDEJFV-MHECFPHRSA-N 495.023 5.011 10 1 JKCF CC[N+]1=C(C=C2Sc3ccccc3N2C)S/C(=C\C=C2/Sc3c(F)cccc3N2C)C1=O 1911574728 UXVRHPUCDYIPFL-YXZJEIOKSA-N 482.651 5.881 10 1 JKCF CC(C)=CCc1c(O)c(O)c2oc3c4c(cc(O)c3c(=O)c2c1CC=C(C)C)OC(C)(C)[C@H](O)C4 2356414226 RJIUSAYMJQQFCC-HXUWFJFHSA-N 480.557 5.155 10 1 JKCF CN(C)c1ccc(C=Cc2ccc3cc4ccc(C=Cc5ccc(N(C)C)cc5)nc4cc3n2)cc1 2356558106 MBUABCFIUIYELL-UHFFFAOYSA-N 470.620 7.256 10 1 JKCF CCOc1ccc2c(c1)C(=O)[C@](Cc1ccncc1)(c1ccc(OC)c(OC3CCCC3)c1)C2=O 13781564 NPKPWDGUSZJCEL-GDLZYMKVSA-N 471.553 5.370 10 1 JKCF COc1ccc(N2CCN(c3nccc(Nc4cc(-c5ccccc5)ccc4C)n3)CC2(C)C)cc1 53184465 IIMRPLRPRGUCPX-UHFFFAOYSA-N 479.628 6.309 10 1 JKCF Nc1ccc(Oc2ccc3[nH]c(-c4cccc(=O)n4CCOc4ccccc4Cl)nc3c2)cc1 587064062 LJVWMNPVGBGVBN-UHFFFAOYSA-N 472.932 5.499 10 1 JKCF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(c1ccc(Cl)cc1)c1ccc(O)c(O)c1 587543337 BINDAZMXRQGXMC-ZEQKJWHPSA-N 460.869 5.362 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](/C=C\c2ccccc2)(c2cc(Cl)ccc2O)N1 587705645 ZHTBNBNLNYWCRG-WIIKSRATSA-N 472.785 6.438 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc(-c4cccc(NC(=O)C5CC5)c4)n3)c2C)c1 587924272 PKMJOYNXPIKDSA-UHFFFAOYSA-N 459.640 6.955 10 1 JKCF COc1ccc(N(CC(=O)N=Nc2c(O)[nH]c3ccccc23)S(=O)(=O)c2ccccc2)cc1Cl 617960041 BVYQXSLPTISADE-UHFFFAOYSA-N 498.948 5.041 10 1 JKCF CC(C)N1CCN(c2ccc(C3=C[C@@]4(CCc5cc(O)ccc54)c4ccc(O)cc43)cc2)CC1 13587762 XBWMRXMRRVBWML-SSEXGKCCSA-N 452.598 5.306 10 1 JKCF NCc1ccccc1-c1ccc(C(=O)N2N=C(c3cccnc3)C[C@@H]2c2c(O)cccc2F)s1 71331078 GWLORBQSEANZMK-OAQYLSRUSA-N 472.545 5.105 10 1 JKCF COc1cc(O)c([C@]2(/C=C\c3ccccc3)N[C@H](C)Cc3ccc(F)c(Br)c32)c(O)c1 587806253 HDDACDNXRXSLLU-LEKJNHGGSA-N 484.365 5.499 10 1 JKCF Cc1ccc(O)c2c1[C@H](C)C[C@]21c2c(C)cccc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963863585 ZUISWMYFDFKUKO-AJKIVAFUSA-N 451.563 5.396 10 1 JKCF COc1ccc([C@@H]2COc3c(C/C=C(/C)CCC=C(C)C)c(O)cc(O)c3C2=O)c(O)c1O 1772637234 HCIXDYPQSRVXAA-ODZYNRFZSA-N 454.519 5.112 10 1 JKCF CC(C)N1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(N)cc3)cc2)CC1 1857544669 PJGOZQCXWRAJJQ-FLWNBWAVSA-N 455.646 5.531 10 1 JKCF CC(C)=CCCC(C)=CCc1c(O)c(O)c2oc3cc(O)cc(O)c3c(=O)c2c1CC=C(C)C 2356548720 BRKFTRQHPIQVNO-UHFFFAOYSA-N 464.558 6.513 10 1 JKCF Oc1cc(O)cc([C@H]2c3c(/C=C\c4ccc(O)c(O)c4)cc(O)cc3O[C@@H]2c2ccc(O)c(O)c2)c1 12153809 MTYSFTYBAMMIGE-MCWUVLBZSA-N 486.476 5.062 10 1 JKCF biogenic,in-vitro Cc1cccc2c(/N=N/c3ccc(S(=O)(=O)Nc4cccc(Cl)c4)cc3[N+](=O)[O-])c(O)[nH]c12 101657851 PUQKNFXYXCXRDL-OCOZRVBESA-N 485.909 5.960 10 1 JKCF COc1ccc(F)c(N2CCC(Oc3ccc(N4C[C@H](C(F)(F)F)C[C@@H]4CC(=O)O)cc3)CC2)c1 213706746 NGDPFOPUPRMKCL-SJLPKXTDSA-N 496.501 5.114 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(-c3ccccc3C(F)(F)F)c2O)N1 587712037 NDAQPMUIVDAGGR-LAJNKCICSA-N 480.299 6.603 10 1 JKCF COc1cc(O)c([C@]2(CCc3ccccc3)N[C@H](C)Cc3ccc(F)c(Br)c32)c(O)c1 587806772 JHFWFOZOPRIKKN-SGANQWHYSA-N 486.381 5.419 10 1 JKCF COc1ccc([C@H]2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1ccc(N)cc1 13828643 IHEQAUBKMDENDD-SANMLTNESA-N 455.514 5.216 10 1 JKCF O=C(CCCCCNC(=O)c1ccccc1Br)/N=N/c1c(O)[nH]c2ccccc12 13865769 OCGQFULLLOHETK-OCEACIFDSA-N 457.328 5.237 10 1 JKCF COc1ccc(Nc2c(-c3ccc4c(c3)OCCO4)c(C)nn2-c2ccccc2C)c(C(=O)O)c1 64548319 PVIOPFGRAVVJCG-UHFFFAOYSA-N 471.513 5.378 10 1 JKCF Oc1c([C@H](Nc2ccc(C(F)(F)F)nc2)c2cc(C(F)(F)F)ccc2Cl)ccc2cccnc12 219234652 MHXDFMCFQCOGME-FQEVSTJZSA-N 497.826 7.228 10 1 JKCF Oc1ccc(F)cc1[C@]1(c2cnn(-c3ccccc3)c2)c2ccsc2CCN1Cc1ccco1 962709053 QRFYDEQTHLSABN-MHZLTWQESA-N 471.557 5.722 10 1 JKCF COC(=O)c1ccc(N2C(=O)/C(=C/c3ccc4c(c3)c3ccccc3n4C)SC2=S)cc1 1857609862 RQZKDDHKJGWCFA-HMAPJEAMSA-N 458.564 5.524 10 1 JKCF CC(=O)c1ccc(NCC(=O)N[C@H](c2ccc(C)cc2)c2cc(Cl)c3cccnc3c2O)cc1 40899165 NUTGQWSCVAFRSS-RUZDIDTESA-N 473.960 5.423 10 1 JKCF CCCCCc1cccc(CCc2c(O)c(O)c3c(O)cccc3c2/C=C/c2ccc(O)c(O)c2)c1 85569231 PTQMFYRNTFNVPF-NTCAYCPXSA-N 484.592 7.056 10 1 JKCF biogenic,in-vitro COc1cc(N(C)Cc2nc3cc(C(F)(F)F)ccc3nc2-c2ccccc2)cc(OC)c1OC 103266360 LRQFWOIHVZHMCD-UHFFFAOYSA-N 483.490 5.978 10 1 JKCF CC(C)=CCC/C(C)=C\Cc1c([C@H]2CC(=O)c3c(cc(O)c(CC=C(C)C)c3O)O2)ccc(O)c1O 207785462 SZHDIKOQLFZADP-IIWIKFCDSA-N 492.612 6.959 10 1 JKCF Cc1ccc(N(C)C(=O)OC(C)(C)C)c(-c2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)c1 587196439 VOYSFINZZGZBGD-UHFFFAOYSA-N 467.525 5.685 10 1 JKCF COc1cc(O)c([C@]2(Cc3ccccc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(OC)c1 587808519 QLCLIEPSHPTFCA-ODCWNRFASA-N 486.381 5.332 10 1 JKCF CCN(CC)c1ccc2c(c1)N=C1N=CC=CN1C2(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1 5616005 HUOQQFFXXLUUDW-UHFFFAOYSA-N 492.671 5.858 10 1 JKCF O=C(Nc1cccc(Cl)c1)c1cc(Cl)ccc1NS(=O)(=O)c1cccc2nsnc12 28870619 OQTPNEYQXFECAO-UHFFFAOYSA-N 479.370 5.051 10 1 JKCF CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc4ccn(Cc5cccc6nonc56)c4c3)cn2)CC1 43120074 SKESEUVJTIJZFJ-UHFFFAOYSA-N 499.575 5.056 10 1 JKCF C=CC(=O)Nc1cc(OCc2ccccc2)c2c(c1)C(=O)c1cccc(OCc3ccccc3)c1C2=O 206577777 MIQLGXGHNNEPKZ-UHFFFAOYSA-N 489.527 5.745 10 1 JKCF Nc1ccc(Oc2ccc3nc(-c4cc(Cl)cc(I)c4)[nH]c3c2)cc1 587182626 LUXVZLQUTYJFNE-UHFFFAOYSA-N 461.690 5.862 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(Cl)c(I)c2O)N1 587739704 VLZLRBSRSMEIKZ-MLXNANBUSA-N 496.545 5.175 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc(-c4cccc(S(N)(=O)=O)c4)n3)c2C)c1 587924112 GCHKNRMIBRBOIZ-UHFFFAOYSA-N 455.630 5.254 10 1 JKCF N[C@H]1N=C(c2ccccc2Cl)C=C(c2ccc(Nc3c4ccccc4nc4ccccc34)cc2)O1 84740458 FKMCQEKVXZFOIV-LJAQVGFWSA-N 476.967 6.888 10 1 JKCF OCCCc1ccc(CCc2c(O)c(O)c3c(O)cccc3c2/C=C/c2ccc(O)c(O)c2)cc1 85569216 SHDDWFSPTDURRR-ACCUITESSA-N 472.537 5.248 10 1 JKCF biogenic,in-vitro Oc1ccccc1CNCCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2 95558767 QFULVZFCCVVSSF-UHFFFAOYSA-N 466.069 7.015 10 1 JKCF CCCc1c(O)ccc2c1O[C@H](c1cc(C)n(-c3ccc(Br)cc3)c1C)CC2=O 587457458 HVVRIBWPWYOAAA-QHCPKHFHSA-N 454.364 6.221 10 1 JKCF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)c2cc(CC)ccc2O[C@@H]1c1ccc(O)c(O)c1 587487095 YPCQHTLHVSSJCX-VSGBNLITSA-N 474.509 5.039 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(N3CCCC3)cc2C(F)(F)F)N1 587713307 SMJOOUKOWLZOIC-FKIZINRSSA-N 457.309 5.831 10 1 JKCF CC(C)=CC[C@@H]1C(=O)C(=O)c2ccccc2[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587824567 XLSRAWSQZGQLSN-CLNHLTTHSA-N 456.355 5.104 10 1 JKCF COc1ccc(-n2c(-c3ccccc3)cc3c2CCC[C@]32N[C@H](C)Cc3c(OC)ccc(OC)c32)cc1 963641857 XWXJNLLEHCVDCB-KTBRYMIGSA-N 494.635 6.284 10 1 JKCF CC[C@H](C)Cn1c(-c2ccc(N3CCCC3)cc2)nc2c(NCCCc3ccccc3)ncnc21 82179870 XNIULPAJULLBCX-QFIPXVFZSA-N 468.649 6.184 10 1 JKCF Cc1ncccc1-c1nc2cc(F)ccc2c(N2CC(C)(C)c3ncc(N4CCOCC4)cc32)c1C 118096709 GOECVYSUOQJCTO-UHFFFAOYSA-N 483.591 5.714 10 1 JKCF Cc1ccc(C(=O)O)cc1-n1c(C)cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1C 587751268 LUUMUUDABNNBJD-JCQPUDPBSA-N 471.370 5.626 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(O)c(CN3CCCCCC3)c2)N1 587767517 REKFXETWKZSXBY-UPCLLVRISA-N 461.419 5.468 10 1 JKCF Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)n1-c1c(Br)cccc1-c1cnn(C)c1 587934505 GRBQNTONZFFRTA-UHFFFAOYSA-N 470.392 5.019 10 1 JKCF CCCn1c2ccc(C(=O)c3cccs3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3 29126016 XYZVQODTYVBYAJ-UHFFFAOYSA-N 480.593 5.240 10 1 JKCF COc1cc2c3c(c1)O[C@@H](c1cc(C)n(-c4ccc(Br)c(C)c4)c1C)[C@@H](C2)C3=O 587414523 WCPOQOOXZXPHFL-CYFREDJKSA-N 452.348 5.662 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc3c(c2)CCN3Cc2ccccc2)N1 587767502 RDQVOIPPXLGSCK-PUAOIOHZSA-N 451.383 5.775 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@@H](c3ccccc3)Oc3cc(O)cc(O)c32)N1 587851026 UJVDOAPCCVQWOL-VNANDLDISA-N 470.338 5.301 10 1 JKCF CCCN1[C@@H](C)Cc2ccccc2[C@@]1(c1cnn(-c2ccc(C(=O)O)cc2)c1)c1ccccc1O 963243984 VCLMFHINVYAQFI-WRONEBCDSA-N 467.569 5.225 10 1 JKCF CCOC(=O)/C=C1/SC(N2N=C(c3cc4ccccc4o3)C[C@@H]2c2ccc(Cl)cc2)=NC1=O 1857763042 YHZDDLBYWDABSW-KOMLCTQHSA-N 479.945 5.314 10 1 JKCF CCC(=O)N(c1ccc(Nc2c3ccccc3nc3c(C)cccc23)c(OC)c1)S(C)(=O)=O 26837821 UJGIHJZSCMQKOC-UHFFFAOYSA-N 463.559 5.151 10 1 JKCF O=C1C(=C(O)c2ccccc2Cl)C(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1 101064209 JWBPJCVPKNTSNJ-UHFFFAOYSA-N 459.716 5.911 10 1 JKCF CCCCC[C@H](O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)NCCc1ccc(O)c(O)c1 169622529 ZEUFFCDZMMBNBG-FZYBTBMFSA-N 455.639 5.873 10 1 JKCF O=C1c2ccccc2C(=O)c2c1ccc1nc(/C=C\c3cc(Br)c4c(c3)OCCO4)[nH]c21 587002915 YWZLSUSTCJNZCY-YVMONPNESA-N 487.309 5.042 10 1 JKCF CC(C)(C)OC(=O)NCc1ccc(-c2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)c(C2CC2)n1 587231997 KLNGUDPFQYFBJF-UHFFFAOYSA-N 494.551 5.302 10 1 JKCF CCOc1ccc(-n2c(C)cc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2C)cc1 587576327 IXFOQVWYSYKLRJ-NAKRPHOHSA-N 455.510 5.901 10 1 JKCF CCN(Cc1ccccc1)c1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587744104 YUIYWJAAHSBJQF-GKVSMKOHSA-N 453.399 6.238 10 1 JKCF Cc1c(O)nc(N(C)Cc2ccc(N3CCOCC3)cc2)nc1[C@H](C)c1c(Cl)cccc1Cl 653732494 GTYCFHLVWIPWGH-MRXNPFEDSA-N 487.431 5.422 10 1 JKCF CCN(Cc1ccccc1)Cn1c(O)c(N=NC(N)=S)c2cc(C)c(Br)cc21 377790569 URHNZTIRUNVECH-UHFFFAOYSA-N 460.401 5.225 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)(c2cc(Br)ccc2O)N1 587683853 XONFTWFCFFNQIY-MCMMXHMISA-N 491.198 5.882 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](/C=C/c2ccc(N(C)C)cc2)(c2ccc(F)cc2)N1 587728237 AGIXSXZLOYASBC-BIVQQNSUSA-N 483.400 6.285 10 1 JKCF COc1ccc(/C=C/[C@]2(c3ccc(N(C)C)cc3)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587756116 QAFALHSLMNBPNU-FDDZADLGSA-N 495.436 6.154 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(N3CCN(Cc4ccccc4)CC3)cc2)N1 587766973 POISSDSUTABUGQ-WINIVTDRSA-N 494.452 5.534 10 1 JKCF CC1=NN(C(=O)CCc2ccccc2)[C@@H](c2cc(Br)cc(Br)c2O)C1 653718542 YOMMFAATMQXBPQ-QGZVFWFLSA-N 466.173 5.199 10 1 JKCF COc1ccc(NC(=S)N2N=C(c3ccc4ccccc4c3O)C[C@@H]2c2ccccc2OC)cc1 1857571634 DHGZUETYGVOOEZ-RUZDIDTESA-N 483.593 6.111 10 1 JKCF COc1cc(CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2cccc(C(F)(F)F)c2)ccc1O 1857603022 SZYWZYLVBMZVEI-UHFFFAOYSA-N 482.502 5.969 10 1 JKCF COc1ccc([C@H]2COc3c4c(cc(O)c3C2=O)O[C@@](C)(CCC=C(C)C)C=C4)c(O)c1O 15122165 UHIRAJMFBJREAS-QUGAMOGWSA-N 452.503 5.082 10 1 JKCF biogenic,in-vitro COc1ccc2nc3cc(Cl)ccc3c(NCCSC[C@@H]3CCCN4CCCC[C@H]34)c2c1 71294809 XNSCYIBQQMVLBX-AVRWGWEMSA-N 470.082 6.460 10 1 JKCF O=C1c2ccccc2S[C@@H](c2cc(Br)ccc2O)N1c1ccc(C(F)(F)F)cc1 73275784 BMTUVDZNMWYWCD-FQEVSTJZSA-N 480.305 6.625 10 1 JKCF CN(C)c1ccc([C@H](O)[C@@]2(c3ccccc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587341873 ZDKJTYMMZXCWKK-GGCFSWKVSA-N 483.539 5.585 10 1 JKCF Cc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1ccc(N(C)C)cc1 587753355 VIJIBRIHSLZLII-SHACYNPGSA-N 456.403 5.685 10 1 JKCF COc1cc(C(=O)N[C@@H](c2cccs2)c2cc(Cl)c3cccnc3c2O)cc(OC)c1OC 2921339 WMTYWJIGBXDKFR-HXUWFJFHSA-N 484.961 5.201 10 1 JKCF Cc1cc(N(C)CCN(C)C)nc2ccc(N(C)C(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12 13671950 ZJDFOGITUVKHHR-MDWZMJQESA-N 486.538 5.116 10 1 JKCF Cc1ccc(-c2cc(Br)ccc2OCc2ccccc2F)n1-c1cccc(C(=O)O)c1 38943271 SDKMTPJANDIRSE-UHFFFAOYSA-N 480.333 6.632 10 1 JKCF COc1ccc(C(=O)N2N=C(c3cc(Br)ccc3O)C[C@H]2c2ccc(C)cc2)cc1 299833865 AFHIZAGAVXGPBA-QFIPXVFZSA-N 465.347 5.463 10 1 JKCF Nc1ccc(Oc2ccc3[nH]c(-c4cc(-c5ccccc5)nc5cc(C(F)(F)F)nn45)nc3c2)cc1 587120277 VQNLOGYJDJJTOG-UHFFFAOYSA-N 486.457 6.333 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3ccc(-c4nc5ccccc5s4)cc3[nH]1)[C@@H]1CC=C[C@H]21 587276546 LSJQKZYQNOWXKK-ATLLOTDBSA-N 479.565 6.883 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(Cl)c(I)c2O)N1 587738836 RAVJDFAIMRQFPP-KWKYVRJSSA-N 496.545 5.175 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@](/C=C/c2ccc(N(C)C)cc2)(c2ccccc2O)N1 587756545 RDSOTYZEFKMAAA-LYBDDQOPSA-N 481.409 5.851 10 1 JKCF COc1ccc(C2=COc3cc(O)cc(O)c3[C@@]23N[C@@H](C)Cc2cc(Br)c(F)cc23)cc1 587838251 NARLWASMHXBQHT-CANCMXDXSA-N 498.348 5.219 10 1 JKCF CCOc1cccc([C@@H]2C=C(c3ccc4c(c3)OCO4)N[C@H](c3cccc(Br)c3)N2)c1O 2936551 XJOFHPOQVDDVOG-CPJSRVTESA-N 495.373 5.256 10 1 JKCF COc1ccc(N2CCN(CC[C@@H](Oc3ccc(C(F)(F)F)cc3)c3ccccc3)CC2)cc1 13861716 LDDSHOSYEDBQET-AREMUKBSSA-N 470.535 6.046 10 1 JKCF Cc1nn(-c2ccc(C(C)(C)C)cc2)c(O)c1/N=N/c1c(O)cc(S(=O)(=O)O)c2ccccc12 13864610 VRUATWWVNSAHEA-OCEACIFDSA-N 480.546 5.705 10 1 JKCF CC(C)=CCOc1ccc(C2=NN(C(N)=S)[C@H](c3ccc(OCc4ccccc4)cc3)C2)c(O)c1 64526434 MEROGHUERQVZJX-SANMLTNESA-N 487.625 5.711 10 1 JKCF COC(=O)c1cccc(Nc2cc(N3CCCCCC3)c3noc4c3c2C(=O)c2ccccc2-4)c1 95562757 NRGWKNRHSWOLIR-UHFFFAOYSA-N 467.525 5.950 10 1 JKCF CC1(C)[C@H](/C=C(/Cl)c2ccc(Cl)cc2)[C@@H]1c1nc2ccc(Oc3ccc(N)cc3)cc2[nH]1 587069824 FNXKCVCZVCZFQG-CEZQSVFKSA-N 464.396 7.610 10 1 JKCF C[n+]1ccc(-c2c3nc(cc4ccc(cc5ccc([nH]5)c(-c5cc[n+](C)cc5)c5nc2C=C5)[nH]4)C=C3)cc1 35049000 XUPCAPLJOZTVQE-UHFFFAOYSA-O 494.602 5.639 10 1 JKCF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2ccc(Oc3ccc(N)cc3)cc2[nH]1 586937459 PWFOGYHVSNUHIB-JOCHJYFZSA-N 496.658 5.327 10 1 JKCF O=C1c2ccccc2C(=O)c2c1ccc1nc([C@@H]3C[C@H]4CCCC[C@H]4N3C(=O)Cc3ccsc3)[nH]c21 587026099 KDERIHLUCCSBDA-ZQMYSKGWSA-N 495.604 5.475 10 1 JKCF Nc1c(-c2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)sc2cc(Br)ccc12 587030440 FBLUJVSSNYHDAK-UHFFFAOYSA-N 474.339 5.565 10 1 JKCF Cc1ccc2c3c(c4c(nc13)[C@@]1(C)CC[C@@H]3c5ccc(O)c(O)c5CC[C@H]3[C@@H]1C4)-c1ccccc1C2=O 587101294 LRNZIKMXJUPGIP-GEYCXVIKSA-N 487.599 6.736 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](/C=C\c2ccc(N(C)C)cc2)(c2ccc(F)cc2)N1 587728242 AGIXSXZLOYASBC-BQTBCICSSA-N 483.400 6.285 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](Cc2ccc(F)cc2)(c2ccc(O)cc2O)N1 587735887 RHCAMZTYCRJBNZ-JCQPUDPBSA-N 460.318 5.159 10 1 JKCF Cc1ccc(Cn2c(C)c([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c3ccccc32)cc1 587755058 OCEOHACEOJXKSE-SOKVYYICSA-N 477.421 6.832 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(OCc3ccccc3)cc2O)N1 587803801 XZEAMLAZKVIERN-OYLFLEFRSA-N 456.355 5.671 10 1 JKCF COC(=O)c1ccc(-n2c(-c3ccc(F)cc3)cc3c2CC(C)(C)CC3=O)c(O[C@@H]2CCOC2)c1 587924803 JYUSWIOJSXPMGR-HXUWFJFHSA-N 477.532 5.393 10 1 JKCF Clc1ccc([C@@]2(Cn3ccnc3)OC[C@H](COc3ccc(N4CCCCC4)cc3)O2)c(Cl)c1 28568608 HTACOOJQQCGHSS-DHLKQENFSA-N 488.415 5.528 10 1 JKCF CN(CCO)c1ccc(-c2nc3c(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)cccc3[nH]2)cc1 587193152 UQUJNUDIZZWAJU-UHFFFAOYSA-N 472.442 5.069 10 1 JKCF COc1cc(O)c([C@@]2(Cc3ccccc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(OC)c1 587808516 QLCLIEPSHPTFCA-MQNRADLISA-N 486.381 5.332 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc(/C(=C\c4ccccc4O)C(N)=O)n3)c2C)c1 587924454 ZCVPYDYBRIIXRH-MTJSOVHGSA-N 461.612 5.671 10 1 JKCF O=C(O)c1cc(S(=O)(=O)Nc2ccc(Oc3cccc4ccccc34)cc2)c2ccccc2c1O 653733687 HUVMSVVLGFEMKU-UHFFFAOYSA-N 485.517 5.990 10 1 JKCF Oc1cc(O)cc(C=Cc2ccc3c(c2)[C@@H](c2cc(O)cc(O)c2)[C@@H](c2ccc(O)c(O)c2)O3)c1 2356520710 WYHLSUWJOGFVAX-VSGBNLITSA-N 470.477 5.356 10 1 JKCF CCOC(=O)[C@@]1(C(C)=O)[C@H](c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2cccc(O)c2)cc1 40899508 COXZFDKDTFUVFN-HXPDSULBSA-N 472.545 5.326 10 1 JKCF COc1cccc(CNc2ccc(S(=O)(=O)Nc3ccc(-c4ccccc4)cc3)cc2)c1O 103266526 GHUVKFCKZVODLE-UHFFFAOYSA-N 460.555 5.481 10 1 JKCF CC(=O)Nc1cccc(C(=O)N[C@@H](C)c2ccc(C3CN(c4ccc(OCC5CC5)cc4)C3)cc2)c1 149954175 HOFOBXPPMCQLFD-FQEVSTJZSA-N 483.612 5.529 10 1 JKCF O=S(=O)(c1ccc(OC(F)(F)F)cc1)C1CCC(=C2c3ccccc3CCc3ccccc32)CC1 473134406 CAQNUJOSWDXPOL-UHFFFAOYSA-N 498.566 6.902 10 1 JKCF Oc1cc(O)cc([C@@H]2c3c(O)cc(C=Cc4ccc(O)c(O)c4)cc3O[C@H]2c2ccc(O)c(O)c2)c1 2356391479 XJBJJBZEDZWJKP-IAPPQJPRSA-N 486.476 5.062 10 1 JKCF COc1c(-c2ccc(O)c(O)c2CC=C(C)CCC=C(C)C)oc2cc(O)cc(O)c2c1=O 2356449096 AGJPGVFVAYNHMZ-UHFFFAOYSA-N 452.503 5.526 10 1 JKCF CCCn1c2ccc([C@H]3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3 49046133 ILSOSVAUZNKTQH-HSZRJFAPSA-N 454.574 5.189 10 1 JKCF O=C1c2ccccc2S[C@H](c2cc(Br)ccc2O)N1c1ccc(C(F)(F)F)cc1 73275788 BMTUVDZNMWYWCD-HXUWFJFHSA-N 480.305 6.625 10 1 JKCF CC[C@H](C)c1cc(C)c2c(c1O)[C@H](NC(=O)CN1CCN(c3cccc(Cl)c3)CC1)C(C)(C)C2 84462600 YGHWHOFPLQPQLM-MYUZEXMDSA-N 484.084 5.429 10 1 JKCF CN(C)c1cccc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)cc2)c1 103250379 NVIDWEOWVGJFSK-UHFFFAOYSA-N 478.401 5.041 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3ccc(Br)c(C(F)(F)F)c3[nH]1)[C@H]1CC=C[C@H]21 587271536 FCVOZPCNDIEONZ-PZROIBLQSA-N 493.283 6.387 10 1 JKCF COc1ccc(O)c([C@@]2(CC(=O)c3ccccc3)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587805439 FEYRZJXVGTYYFW-BZQUYTCOSA-N 484.365 5.353 10 1 JKCF COc1cccc([C@@H]2CC(c3ccc4ccccc4c3O)=NN2C(=S)Nc2ccccc2)c1 1857598939 MABCMXIRBIMCAR-VWLOTQADSA-N 453.567 6.102 10 1 JKCF CCN(CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2ccc(SC)cc2)c1O 28019074 NMEVQQCIOFHGCN-UHFFFAOYSA-N 494.060 6.807 10 1 JKCF Cc1ccc([C@@H](NC(=O)CNc2cccc(N(C)C)c2)c2cc(Cl)c3cccnc3c2O)cc1 40405283 USFYCWLZNZFATL-RUZDIDTESA-N 474.992 5.286 10 1 JKCF Cc1c(O)c(O)cc2c1[C@H](C)C=C1[C@@]3(C)CC[C@@]4(C)CC[C@@](C)(C(=O)O)C[C@H]4[C@]3(C)CC[C@]12C 202703165 CWNGKYCBOAGDTO-ONLJZDRCSA-N 466.662 7.205 10 1 JKCF COc1cc(O)c([C@]2(CCc3ccccc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(O)c1 587805730 FWSONIOWRYCCRI-ODCWNRFASA-N 486.381 5.419 10 1 JKCF CCn1ccc2c([C@H]3c4[nH]c5ccccc5c4C[C@@H](C(=O)O)N3C(=O)c3ccccc3)cccc21 963417038 PWDDNWVVMZKHSD-BDYUSTAISA-N 463.537 5.384 10 1 JKCF COc1cccc2c1Oc1cc(O)c(O)cc1CCc1ccc(O)c(c1)Oc1ccc(cc1)CC2 1772605461 HEFPPZUJTXFXQQ-UHFFFAOYSA-N 470.521 6.280 10 1 JKCF CCOc1cccc([C@@H]2C=C(c3ccc4c(c3)OCO4)N[C@H](c3ccc(Cl)cc3)N2)c1O 2934309 POKXUTGIOFTUBF-CPJSRVTESA-N 450.922 5.147 10 1 JKCF O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O 12358056 QNBBONUOVHBLSG-MHZLTWQESA-N 451.522 5.604 10 1 JKCF CCCC(=O)N(c1ccc(Nc2c3ccccc3nc3c(C)cccc23)c(OC)c1)S(C)(=O)=O 26843378 QAJYGKIEXXULPF-UHFFFAOYSA-N 477.586 5.541 10 1 JKCF Cc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)n1-c1cccc2ccccc12 587580488 YEZDMUUGMPNZKM-OFSOJUDTSA-N 461.517 6.656 10 1 JKCF Cc1c([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc2n1Cc1ccccc1 587580659 YOSWWBSDRXOCFL-OFSOJUDTSA-N 461.517 6.407 10 1 JKCF CCN(CC)c1ccc([C@@]2(c3ccccc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587739475 HGLKGBFCFXZTKZ-HFJWLAOPSA-N 467.426 6.261 10 1 JKCF C[C@@H]1CN(c2ccc([C@@]3(C)c4ccc5c(c4CCN3C(=O)OC(C)(C)C)NCCC5)cc2)C[C@@H](C)O1 961778876 SYWRHLPEEDEQRL-JAOJVIEDSA-N 491.676 5.715 10 1 JKCF CN(C)c1ccc(/C=C/c2ccc(OC[C@H](CO)Cc3ccc(Br)cc3)cc2)cc1 13673445 IJMOTQWBQKFAKJ-CRTIWDKESA-N 466.419 5.916 10 1 JKCF Oc1cc(O)cc(/C=C/c2cc3c(cc2O)O[C@H](c2ccc(O)c(O)c2)[C@H]3c2cc(O)cc(O)c2)c1 14829490 QOBRIVOFSCJJOV-LPGNHZEISA-N 486.476 5.062 10 1 JKCF CC1(C)C[C@H]2C3=CC[C@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)C(=O)C1=O 27656577 VPDIBJPZUOSJAQ-XCJRXAPNSA-N 470.694 5.499 10 1 JKCF CN(CC(=O)N[C@@H](c1ccccc1Cl)c1cc(Cl)c2cccnc2c1O)Cc1ccccc1 40901311 KIXKEGHHHIMOIX-DEOSSOPVSA-N 480.395 5.585 10 1 JKCF COc1cccc(CNCCCNc2ccnc3cc(-c4cccc5ccccc45)ccc23)c1O 72123239 PIQSJWJEFNZKAX-UHFFFAOYSA-N 463.581 6.361 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CSC2CCCCC2)(c2ccc(O)cc2O)N1 587841391 AWFMNVZOZTZZDQ-PSLXWICFSA-N 480.443 5.843 10 1 JKCF Cc1cnc(SC[C@@]2(c3ccc(Cl)cc3)N[C@H](C)Cc3cc(Br)c(F)cc32)s1 587857248 ZDJVESZZCBXIJV-GTJPDFRWSA-N 497.886 6.577 10 1 JKCF Cc1ccc(-c2ccc(CCC(=O)O)n2-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)s1 587941008 LUKNHBCHOJDMGG-UHFFFAOYSA-N 483.631 7.798 10 1 JKCF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)NCCc1ccc(O)c(O)c1 27518454 BCMSGEYBMSABJZ-JLNKQSITSA-N 465.678 7.458 10 1 JKCF COc1ccc(N2CCCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)c4c(ncn4C)n3)CC2)cc1 49112714 RANSDWOMMFYOAX-UHFFFAOYSA-N 499.663 5.438 10 1 JKCF CCN(CC)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC(C)C)cc2)cc1 95590710 OTPNJRJWAUMUJP-UHFFFAOYSA-N 466.647 5.711 10 1 JKCF CC[C@H](C)c1cc(C)c2c(c1O)[C@@H](NC(=O)CN1CCN(c3cccc(Cl)c3Cl)CC1)CC2 96901784 BOJCELPUBZXRQU-KKSFZXQISA-N 490.475 5.447 10 1 JKCF COc1cc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)ccn1 147003022 NSFGMWRZTFNTHF-UHFFFAOYSA-N 458.967 5.073 10 1 JKCF C/C(=C\C[C@]12O[C@]1(CO)C(=O)c1ccccc1C2=O)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C 253633696 LNQVWGHNPYNTIE-WITNKWCHSA-N 482.705 7.341 10 1 JKCF Cc1c([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccc2n1Cc1ccccc1F 587725232 CNOZSBOTYMGQEA-HAWMADMCSA-N 481.384 6.662 10 1 JKCF COC(=O)c1cc(-n2c(CCC(=O)O)ccc2-c2ccc(OC)cc2)c(Cl)cc1Br 587936758 KVYXCYOPKGGBIY-UHFFFAOYSA-N 492.753 5.373 10 1 JKCF COc1ccc(Nc2ncnc3c2[C@H](c2ccc(O)c(O)c2)c2ccc4ccccc4c2O3)cc1 1772647029 MYXAWGJJGISMCE-XMMPIXPASA-N 463.493 6.079 10 1 JKCF Cc1ncsc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1 13782255 RLEAWABYZLHNEG-VWLOTQADSA-N 486.593 5.412 10 1 JKCF CCc1nc2c(C)cc(C)nc2n1Cc1ccc(N([C@H](C(=O)O)c2ccccc2)[C@H](C)CC)cc1 36176240 HQGWRSPBVAUTID-ZBLYBZFDSA-N 470.617 6.090 10 1 JKCF COc1ccc2c(c1)[C@@]1(Cc3ccccc3)CCN(Cc3ccccc3)[C@@H]1N2Cc1ccccc1 40378986 WGUGCNCYMARFHZ-ZWXJPIIXSA-N 460.621 6.428 10 1 JKCF COc1ccc2c(c1)CC[C@@H]1CN(CC[C@H]3CC[C@H](NC(=O)c4ccnc5ccccc45)CC3)CCN21 253637648 CADCSOBVENQHJX-QLBJFCOMSA-N 498.671 5.059 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cc(OCC(C)C)c(Br)cc3[nH]1)[C@@H]1CC=C[C@@H]21 587271302 AIPKYRYCVAKIGH-LNPFQXMTSA-N 497.393 6.403 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3c(Br)cnc(Cl)c3[nH]1)[C@@H]1CC=C[C@@H]21 587271775 IKTUFQMPPILXCN-HFAKWTLXSA-N 460.719 5.417 10 1 JKCF C[C@@]1(c2ccc(C(=O)C(=O)c3ccccc3)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587601796 HRYSAGLBXYLKHU-OUTSHDOLSA-N 464.473 5.335 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(-c3cc(Cl)cc(Cl)c3)cc2O)N1 587704762 VCUCVMUPGBQBSD-RKFFSXRUSA-N 481.192 6.891 10 1 JKCF Cc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1ccc2c(c1)CCC2 587753909 XCGXHZUECIXVLC-DLUDVSRJSA-N 453.399 6.108 10 1 JKCF Cc1c(O)c([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc2c3c(c(=O)oc12)CCCC3 587839534 SUBMDKVCANKQGQ-UOXLDJKESA-N 486.381 5.385 10 1 JKCF Oc1cc(O)cc([C@H]2c3c(O)cc(/C=C/c4ccc(O)c(O)c4)cc3O[C@@H]2c2ccc(O)c(O)c2)c1 15262257 XJBJJBZEDZWJKP-PDCCCBJGSA-N 486.476 5.062 10 1 JKCF COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)c4c(ncn4C)n3)CC2)cc1 49067733 WHQAATWJZFYPOM-UHFFFAOYSA-N 485.636 5.048 10 1 JKCF Nc1ccc(Oc2ccc3nc(/C=C(/CCc4ccc(Cl)cc4)c4ccccc4)[nH]c3c2)cc1 587069010 AZWZNCNILRVIDB-PYCFMQQDSA-N 465.984 7.764 10 1 JKCF Cc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)n1-c1ccc2ccccc2c1 587576195 ICVIFZVMIVJNMD-BHBYDHKZSA-N 461.517 6.656 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(Br)cc(Br)c2O)N1 587675298 AVPMZRSDFFOLNB-ZIDLFYJRSA-N 493.996 5.442 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(Cl)cc2)(c2ccc(O)c(O)c2)N1 587702971 PZJQTDKXKMUWKE-VERVWZFWSA-N 462.746 5.479 10 1 JKCF COc1cc(O)c([C@]2(/C=C/c3ccccc3)N[C@H](C)Cc3cc(Br)c(F)cc32)c(O)c1 587807773 MGTRZRKIKPIBFV-JTPUKKJKSA-N 484.365 5.499 10 1 JKCF Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)c(C(=O)OCc2ccccc2)c1F 587943517 GPSCSEDDKRHUJZ-UHFFFAOYSA-N 481.520 5.491 10 1 JKCF COc1cccc(NS(=O)(=O)c2ccc3c(c2)[C@@H]2C=CC[C@@H]2[C@H](c2ccc(C(=O)O)cc2)N3)c1 6088772 SOAFFYNTNJRBTG-SLSDLSHTSA-N 476.554 5.021 10 3 JKCF NCc1ccccc1-c1ccc(C(=O)N2N=C(c3cccnc3)C[C@H]2c2c(O)cccc2F)s1 71331075 GWLORBQSEANZMK-NRFANRHFSA-N 472.545 5.105 10 1 JKCF O=C(OCc1ccccc1)N1CC[C@@H]2C[C@@H]1c1ccc(N3CCN(Cc4ccccc4)CC3)cc12 199354027 DWIFPLVGEGWNAL-VAVYLYDRSA-N 467.613 5.580 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(Cl)cc2)(c2cc(F)ccc2O)N1 587732956 PAHWYBCLJAUWOW-VERVWZFWSA-N 464.737 5.912 10 1 JKCF CC(=O)Nc1ccc(-n2c(C)cc([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c2C)cc1 587753286 UWKIWASZDHUBRW-YEBMWUKDSA-N 470.386 5.578 10 1 JKCF Cc1cc(-c2csc([C@@H](C)Cn3nc(C(F)(F)F)cc3C3CC3)n2)c(C)n1-c1ccccc1F 587922793 WIJXKABNFGGYCG-AWEZNQCLSA-N 488.554 7.253 10 1 JKCF Cc1c(F)ccc2c1[C@]1(CC(C)(C)Cc3c1cc(C)n3-c1ccc(F)c(C(F)(F)F)c1)NCC2 962301381 RJYBLVMOWUHMAW-AREMUKBSSA-N 474.517 6.753 10 1 JKCF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@@](c2ccccc2)(c2cc(Cl)cc(Cl)c2O)N1 963220849 FPUXMUVVMVFRQE-WIOPSUGQSA-N 465.336 5.138 10 1 JKCF CC1=CN(c2ccccc2)S2=C1c1sc3c(c1N2c1ccc(Br)cc1)CCCC3 5837253 MCQAOHJDEJQCID-UHFFFAOYSA-N 481.484 7.585 10 1 JKCF CCCCC(=O)N(c1ccc(Nc2c3ccccc3nc3c(C)cccc23)c(OC)c1)S(C)(=O)=O 26845951 AQEFNJWRYHODMP-UHFFFAOYSA-N 491.613 5.931 10 1 JKCF CCN(CC)c1ccc(CN(C23CC4CC(CC(C4)C2)C3)S(=O)(=O)c2ccccc2)cc1 95585138 FBEIDYFIKKHICI-UHFFFAOYSA-N 452.664 5.693 10 1 JKCF C[C@@H](/N=N/c1nc2cc(Br)ccc2s1)c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1 169730141 ZNPQTTIJMCTIAW-IIVKIZHKSA-N 490.766 7.515 10 1 JKCF CC(C)Oc1ccccc1-c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccccc3c2N)cn1 223775898 HKNJUXIMRRRWTO-BYYHNAKLSA-N 462.531 5.933 10 1 JKCF Cc1cnc(SC[C@]2(c3cccs3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)s1 587371371 CFOPSZNHENTVNQ-XUZZJYLKSA-N 483.611 6.404 10 1 JKCF Cc1cc(N)c2c(c1)C(=O)C[C@](C(=O)c1ccccc1)(c1ccc(C(=O)C(=O)c3ccccc3)cc1)O2 587406159 PYZRPWAECJMOLU-WJOKGBTCSA-N 489.527 5.386 10 1 JKCF Cc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1ccc2c(c1)OCCO2 587751285 LWPPKUXGAHEJDG-YEBMWUKDSA-N 471.370 5.391 10 1 JKCF COc1cc(O)c([C@]2(/C=C/c3ccccc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(O)c1 587807774 MGTRZRKIKPIBFV-KUYNZPBFSA-N 484.365 5.499 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C(c3ccc(O)cc3)Oc3cccc(O)c32)N1 587836743 BCFNNOMBMXTKQV-RZFZLAGVSA-N 468.322 5.211 10 1 JKCF CCCCc1ccc(-n2c(CCC(=O)O)ccc2-c2ccc(OC)cc2)c(Br)c1 587936957 OEHHINHHNMYRSQ-UHFFFAOYSA-N 456.380 6.275 10 1 JKCF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc3ccccc3c2O)N1C(=O)c1ccccc1 963449083 PLFPOWHBQIJPHC-AHWVRZQESA-N 462.505 5.268 10 1 JKCF CCN(CC)CCCCNc1ccc2c3c(nn2CCN(CC)CC)-c2ccccc2C(=O)c13 28757409 TYYZPSJRRDPSCH-UHFFFAOYSA-N 461.654 5.123 10 1 JKCF CC(C)=CCC/C(=C\CC/C(C)=C/CC/C(C)=C/Cc1cc(C(=O)O)cc(O)c1O)C(=O)O 144063352 IGCAVCQVYYCKOV-HBZGUYFNSA-N 456.579 6.549 10 1 JKCF COc1cc(C(=O)O)cc(-c2ccc(-c3nc4ccc(Oc5ccc(N)cc5)cc4[nH]3)cc2F)c1 587144107 PMWCAOKZFGCYLI-UHFFFAOYSA-N 469.472 6.117 10 1 JKCF COc1ccc([N+](=O)[O-])cc1-n1c(C)cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C 587745256 HCYSAGPIDFZSNR-MYODQAERSA-N 488.357 5.536 10 1 JKCF COc1ccc([C@]2(C3C(=O)c4ccccc4C3=O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587809684 RFFCAWKDBWXLQV-RXBISOJRSA-N 494.360 5.070 10 1 JKCF Cc1cc(-c2csc(Cc3ncc(C(F)(F)F)cc3Cl)n2)c(C)n1-c1ccccc1F 587922798 WLSNDFKPCZQXMS-UHFFFAOYSA-N 465.903 7.015 10 1 JKCF CCN(CC)c1ccc(N=Nc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cc1 914431264 FCHDFDWESRUUDK-UHFFFAOYSA-N 457.600 5.269 10 1 JKCF CCOP(=O)(CC[C@@H](O)CNc1nc(N)nc(Cl)c1/N=N/c1ccc(Cl)cc1)OCC 17258657 BXUBMHUCWWGWKS-YSHXLHDJSA-N 491.316 5.210 10 1 JKCF CCOc1cccc([C@H]2CC(c3ccc4c(c3)OCO4)=N[C@@H](c3cccc(Br)c3)N2)c1O 59524369 DESBTNDDSNAZNX-CJFMBICVSA-N 495.373 5.505 10 1 JKCF Nc1ccc(Oc2ccc3nc(-c4cc(-c5ccccc5O)nc5c(Cl)cccc45)[nH]c3c2)cc1 587082329 LEJHECNNTAKPDC-UHFFFAOYSA-N 478.939 7.179 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3[nH]c(Cl)nc(C(F)(F)F)c-3n1)[C@H]1CC=C[C@H]21 587271798 IWSPUYZDYTXCAN-KWBADKCTSA-N 450.808 5.020 10 1 JKCF C[C@]12CC[C@H]3[C@@H](CC[C@H]4C(=O)C(=O)CC[C@]34C)[C@@H]1CC[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 587530415 UPHZIIYXOIWUPU-JLEPPQAHSA-N 474.641 6.060 10 1 JKCF Cc1cc(C=O)c(C)n1-c1cccc([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587753655 WDFNAHGXPPSTBR-JBEBIEQOSA-N 455.371 5.606 10 1 JKCF CCC(C)(C)c1cc(C(C)=O)c(O)c([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587822056 LGRLVRSAYADACP-RZFZLAGVSA-N 462.403 5.982 10 1 JKCF CN(C)c1ccc(CN2CCC(C(=O)N[C@H](c3ccc(F)cc3)c3ccc4ccccc4n3)CC2)cc1 61926074 UELMVWGHYBUEJB-SSEXGKCCSA-N 496.630 5.558 10 3 JKCF Cn1cccc1/C=C1\C(=O)Nc2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc21 14962480 DSZIZPVUNRPMTH-BAAUMNHKSA-N 489.579 5.010 10 1 JKCF CCN(CC)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc3ccccc3c2)cc1 95585937 OXFTXKWJAVZDDB-UHFFFAOYSA-N 458.627 6.077 10 1 JKCF CC(C)c1cc(C(C)C)c(S(=O)(=O)Nc2ccc(O)c(Sc3ncn[nH]3)c2)c(C(C)C)c1 96932735 CVPONBCKTSGBNK-UHFFFAOYSA-N 474.652 5.833 10 1 JKCF Cc1ccc(Cn2c(C)c([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c3ccccc32)cc1 587576460 JBGGHKWBUSPMMW-QCENPCRXSA-N 475.544 6.715 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)N1 587748448 USRKEOVURFNQBP-JLCFBVMHSA-N 462.363 5.284 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@H](c3ccc(O)cc3)Oc3cc(O)cc(O)c32)N1 587843629 TXYMMWOGWSARSK-TUYMGFGYSA-N 486.337 5.007 10 1 JKCF Cc1c([C@@H]2c3cccc(Br)c3CCN2C)c2ccccc2n1Cc1ccccc1Cl 963289694 QWNJJYNBLYXTEX-SANMLTNESA-N 479.849 6.991 10 1 JKCF CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)N1CCc2cc(O)c(O)cc2[C@@H]1C 28651352 MGAWPEBAJLQAEJ-ZBQLEVTHSA-N 465.678 7.689 10 1 JKCF COc1ccc2nc3cc(Cl)ccc3c(NC3CCN(CCc4ccc(C)cc4)CC3)c2c1 95579455 IYCGDICJNVCGOW-UHFFFAOYSA-N 460.021 6.477 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3ccc(Sc4ccccc4)cc3[nH]1)[C@H]1CC=C[C@H]21 587277474 WSZICEZFMBGOQL-RLSLOFABSA-N 454.555 6.757 10 1 JKCF Cc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1ccc2ccccc2c1 587754405 YLSWALTTZHNQFW-HAWMADMCSA-N 463.394 6.773 10 1 JKCF Cc1cc(-c2csc([C@@H]3CCCN(C(=O)OCc4ccccc4)C3)n2)c(C)n1-c1ccccc1F 587922337 ORFHVPIJWRVXJT-JOCHJYFZSA-N 489.616 6.873 10 1 JKCF COc1cccc(C2=C[C@@]3(c4cccc(F)c4CCN3[C@H]3CCSC3)c3c(O)cccc3O2)c1 962703641 NMYUZJGPLZPUTE-HMILPKGGSA-N 475.585 5.581 10 1 JKCF Cc1nc(C)c(-c2nn(-c3ccc(F)cc3)cc2[C@@H]2CC(c3c(O)cc(C)c(Cl)c3C)=NN2)s1 1857574519 WGDAYOAGFGRSKT-IBGZPJMESA-N 496.011 6.166 10 1 JKCF CN(C)c1ccc(/C=C/CN2CCc3cc(Br)c(O)cc3[C@H](c3ccccc3)C2)cc1 1541362 QYRKSUHOUAAAQR-NPJCXYKHSA-N 477.446 5.924 10 1 JKCF CCOc1ccc(C(=O)N2CSC[C@H]2c2nc3ccc(Oc4ccc(N)cc4)cc3[nH]2)cc1 587038994 DATVHHPWTQYZIZ-QHCPKHFHSA-N 460.559 5.224 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cc(Br)cc(C(F)(F)F)c3[nH]1)[C@H]1CC=C[C@@H]21 587271590 HDRUJGSKWOHWET-VBHSOAQHSA-N 493.283 6.387 10 1 JKCF Cc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1cc(Cl)ccc1Cl 587698060 YCZZULVPKOVFNT-RKFFSXRUSA-N 482.224 6.926 10 1 JKCF Cc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1ccc2c(c1)OCO2 587750880 KCYQTIQGTHDVEE-SFDCACGMSA-N 457.343 5.348 10 1 JKCF Cc1cc(-c2csc(-c3ccccc3I)n2)c(C)n1-c1ccccc1F 587921811 AJQDIUHYDJJHPM-UHFFFAOYSA-N 474.342 6.628 10 1 JKCF CCN1CCc2c(c3ccccc3n2CCC(=O)N2c3ccccc3Sc3ccccc32)C1 1857573293 KKVLXBBVHBRIJD-UHFFFAOYSA-N 453.611 6.239 10 1 JKCF CC(C)CC(=O)O[C@@H]1[C@H](N2CCCCC2)c2c(ccc(C=CC(=O)N3CCCCC3)c2O)OC1(C)C 1857621567 IVCDQEWYXBNGOX-IXCJQBJRSA-N 498.664 5.074 10 1 JKCF O=C(O)CCCc1ccc(NC(=O)Nc2ccc(Nc3c4ccccc4nc4ccccc34)cc2)cc1 26850029 ZYIRVXYGEJDNHP-UHFFFAOYSA-N 490.563 7.183 10 1 JKCF COC(=O)c1cccc(-n2c(C)cc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2C)c1 587580340 XENVRYIEMXIIOB-SQHAQQRYSA-N 469.493 5.289 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)(c2cc(Br)ccc2O)N1 587681990 SQYBFYOMXCIWCA-DMZKTXOQSA-N 491.198 5.882 10 1 JKCF O=C([C@H]1Cc2ccccc2[C@H](c2ccc(N3CCCCC3)c(Br)c2)N1)C(F)(F)F 962760521 FTAAMMFOCJSYOY-QUCCMNQESA-N 467.329 5.175 10 1 JKCF COc1ccc([C@H](NC(=O)COc2ccc(C)cc2)c2cc(Cl)c3cccnc3c2O)cc1 40891740 LTYMSJUIMSJPOV-DEOSSOPVSA-N 462.933 5.195 10 1 JKCF c1ccc(CNc2ncnc3c2nc(-c2ccc(N4CCCC4)cc2)n3CCc2ccccn2)cc1 82178360 CNMVUASXUISKHI-UHFFFAOYSA-N 475.600 5.343 10 1 JKCF COc1ccc([C@@H]2CC(c3ccccc3)=NN2/C=C2\SC(=S)N(c3ccc(C)cc3)C2=O)cc1 299831190 NSGLDRXTVIVWAD-FDJRJZQMSA-N 485.634 6.061 10 1 JKCF CSc1sc(-c2nc3ccc(Oc4ccc(N)cc4)cc3[nH]2)c(Cl)c1S(=O)(=O)C(C)C 586919697 DXJFZQFWDGWSKK-UHFFFAOYSA-N 494.063 6.223 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cc(OCC(C)C)c(Br)cc3[nH]1)[C@H]1CC=C[C@@H]21 587271310 AIPKYRYCVAKIGH-SYJLOODJSA-N 497.393 6.403 10 1 JKCF Cc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)n1-c1ccc2c(c1)OCCO2 587574112 ASAZWZDBSNBTIT-LEAFIULHSA-N 469.493 5.274 10 1 JKCF Cc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1ccc(N(C)C)cc1 587750080 GJHGVDIYEAAFQL-LFPIHBKWSA-N 456.403 5.685 10 1 JKCF Cc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1ccc(C(=O)O)cc1 587753782 WSLOPXHMTSXVQD-YTEVENLXSA-N 457.343 5.318 10 1 JKCF COc1ccc([C@]2(C3C(=O)c4ccccc4C3=O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587809674 RFFCAWKDBWXLQV-PTFIGZPYSA-N 494.360 5.070 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C(c3ccc(O)cc3)Oc3cccc(O)c32)N1 587836741 BCFNNOMBMXTKQV-OZAJXLCCSA-N 468.322 5.211 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc(-c4ccc(OCc5ccccc5)cc4)n3)c2C)c1 587924170 JOLAHPTYELCDNC-UHFFFAOYSA-N 482.674 8.186 10 1 JKCF CC1CCN([C@H](c2cccc3ccccc23)c2c(O)ccc3cc(Br)ccc23)CC1 653708473 MWNPEHHOFOXEBN-HHHXNRCGSA-N 460.415 7.282 10 1 JKCF Oc1ccc(Br)cc1[C@@]1(c2ccccc2)c2ccsc2CCN1Cc1cccnc1 962997125 QOGAIXYAZSNZPA-RUZDIDTESA-N 477.427 5.961 10 1 JKCF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@]2(c1ccc(O)cc1)c1ccccc1O 963853767 IBYRTMGHBMMWEG-PBBNMVCDSA-N 489.568 5.335 10 1 JKCF CC(C)=CCCC(C)=CCc1c([C@@H]2CC(=O)c3c(cc4c(c3O)C=CC(C)(C)O4)O2)ccc(O)c1O 2356398206 NWOAUZRIIYJJIS-DEOSSOPVSA-N 490.596 6.929 10 1 JKCF Clc1ccc(/N=N/c2nc3ccccc3nc2/N=N/c2ccc(Cl)cc2Cl)c(Cl)c1 17210303 ZKUBKMHWDIWXSW-QAVVBOBSSA-N 476.154 9.074 10 1 JKCF COc1ccc(Nc2c(-c3ccc4nccnc4c3)c(C)nn2-c2ccccc2C)c(C(=O)O)c1 64548320 MCOJHKJMTCBWSD-UHFFFAOYSA-N 465.513 5.550 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cc(Br)cc(Cl)c2O)N1 587678064 JHUIXRCNTIDFGF-WNWIJWBNSA-N 463.572 5.507 10 1 JKCF COc1ccc2c(c1)[C@@](C)(c1cc(OCc3ccccc3)cc([N+](=O)[O-])c1O)N(C(C)C)CC2 962085366 AAJWWCWLGREXTQ-MHZLTWQESA-N 462.546 5.418 10 1 JKCF COc1ccc([C@@H](Nc2ncc(Cl)cc2C)c2ccc3cccnc3c2O)c(OC)c1OC 203771300 CMWKCNRKEDLALP-NRFANRHFSA-N 465.937 5.525 10 1 JKCF Cc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)n1-c1cccc(Br)c1 587540245 LUFNHHWEBMUDRG-ZEQKJWHPSA-N 490.353 6.265 10 1 JKCF CC[C@@H](C)c1ccc2[nH]c(-c3ccc(N(C)C)cc3)c(-c3nc4ccccc4c4ccccc34)c2c1 587644011 YWLWKIGORZKJHK-OAQYLSRUSA-N 469.632 8.783 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(N3CCN(Cc4ccccc4)CC3)cc2)N1 587768706 VWDMSAPLLWHUQC-XHCCPWGMSA-N 494.452 5.534 10 1 JKCF CCOC(=O)[C@@]1(C(C)=O)[C@H](c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2cccc(C)c2)cc1 40914265 XDXZGGUOJWPSEQ-ZADOVNOBSA-N 470.573 5.929 10 1 JKCF Cc1cc(S[C@@H]2C(=O)C[C@@](CCc3ccc(N)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1N 169716005 NHGMSICQTDSAPT-SQHAQQRYSA-N 468.663 5.461 10 1 JKCF Cc1ccc(-n2cnnc2SCc2nc3ccc(Oc4ccc(N)cc4)cc3[nH]2)cc1Cl 586968804 WNOVHGUXYYCNBA-UHFFFAOYSA-N 462.966 5.772 10 1 JKCF O=C1c2ccccc2C(=O)c2c1ccc1nc(-c3sc(-c4ccccc4)nc3C(F)F)[nH]c21 587127772 ANRUWXRMGNIIJX-UHFFFAOYSA-N 457.461 6.066 10 1 JKCF CNc1ccc(NC)c2c1C(=O)c1ccccc1[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587334519 JSCDLJQYMKQBPC-PDDLMNHVSA-N 494.522 5.462 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CSC2CCCCC2)(c2ccc(O)cc2O)N1 587841387 AWFMNVZOZTZZDQ-FATZIPQQSA-N 480.443 5.843 10 1 JKCF COc1cc(NC(=O)c2ccc(O)c(O)c2CC=C(C)C)c(C/C=C(\C)CCC=C(C)C)c(OC)c1 1772644180 AEPSHCLPPWIKID-CIAFOILYSA-N 493.644 7.111 10 1 JKCF CCCCCCN(CCCCCC)c1ccc(Nc2c3ccccc3nc3ccccc23)cc1 26579324 UNLGISUJJNRJML-UHFFFAOYSA-N 453.674 9.099 10 1 JKCF COc1ccc(N2CCN(c3nnc(-c4ccc(Br)cc4)c4ccccc34)CC2)cc1 103168724 NLQJYMXXVFETSA-UHFFFAOYSA-N 475.390 5.395 10 1 JKCF Nc1ccc(Oc2ccc3nc([C@@H]4C[C@@H]5CCCC[C@H]5N4S(=O)(=O)c4ccccc4)[nH]c3c2)cc1 586958245 HBVPPVBWZOLPDO-IMDCKVJKSA-N 488.613 5.632 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3cc(Cl)cc(Cl)c3)cc2O)N1 587704818 WDSQHILDGXNUFE-RKFFSXRUSA-N 481.192 6.891 10 1 JKCF Cn1cc(-c2cccc(Br)c2-n2c(CCC(=O)O)ccc2-c2cccs2)cn1 587934424 FCUXDEBKRWAIQN-UHFFFAOYSA-N 456.365 5.386 10 1 JKCF CC[C@@H](C)Cn1c(-c2ccc(N3CCCC3)cc2)nc2c(NC[C@@H](C)c3ccccc3)ncnc21 82188076 YIHPGWMPQIPKMK-FGZHOGPDSA-N 468.649 6.355 10 1 JKCF CN1c2ccccc2C(c2c3nc4ccccc4c-3n(C)c3ccccc23)=C2N=C3CC=CC[C@@H]3[C@@H]21 2356332621 HIBJIVLEHDIYPE-WEZXKFLESA-N 466.588 6.830 10 1 JKCF CC(C)(C)OC(=O)Nc1cc(O)cc(-c2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)c1 587242565 WGOVEJRWBHCLCZ-UHFFFAOYSA-N 455.470 5.058 10 1 JKCF Cc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1cccc(Cl)c1Cl 587695434 NODCTIZVUWKLQB-SAHAZLINSA-N 482.224 6.926 10 1 JKCF O=C1/C(=C\c2cccn2C(=O)c2ccccc2)c2ccccc2N1c1c(Cl)cccc1Cl 1857754653 VORXMDPKIOBLQQ-SILNSSARSA-N 459.332 6.702 10 1 JKCF O=C(O)CCSc1cc(NS(=O)(=O)c2cccc3ccccc23)c2ccccc2c1O 8870791 STVMIXLVZWQSAA-UHFFFAOYSA-N 453.541 5.066 10 1 JKCF CN(C)c1ccc(/C=C/c2cc(I)cc(/C=C/c3ccc(N(C)C)cc3)c2)cc1 28949055 ZYJOVMLNIIEVIP-KQQUZDAGSA-N 494.420 6.764 10 1 JKCF COc1ccc2nc3cc(Cl)ccc3c(NC3C[C@H]4CC[C@H](C3)N4Cc3ccccc3)c2c1 103070381 NSFCBCZYZVXFBW-FGZHOGPDSA-N 458.005 6.658 10 1 JKCF COc1ccc2cc(-c3nc(-c4cc(C)n(-c5cccc(SC)c5)c4C)cs3)ccc2c1 587924271 PGRAORGNTAYSCA-UHFFFAOYSA-N 456.636 7.768 10 1 JKCF CCCn1c(-c2cc(OC)c(O)c3c2C[C@H]2c4cc5c(cc4CCN2C3)OCO5)nc2ccccc21 1772626614 KQOLNIPRSFXVCI-DEOSSOPVSA-N 483.568 5.212 10 1 JKCF CN1CCC[C@@H]1CCn1c(-c2ccc(N3CCCC3)cc2)nc2c(NCc3cccs3)ncnc21 82190215 XSUFKSZTVQPZAD-OAQYLSRUSA-N 487.677 5.251 10 1 JKCF O=C1c2ccccc2C(=O)C12N[C@@H](c1ccccc1)c1c2c(O)n(-c2ccc(Cl)c(Cl)c2)c1O 169717945 NERBWTVMOUSLLB-NRFANRHFSA-N 491.330 5.162 10 1 JKCF Cc1ccc2c3c(c4c(nc13)-c1cc(C)n(-c3cccc(C(F)(F)F)c3)c1CC4)-c1ccccc1C2=O 586994045 VMYFFTQDSBIBTR-UHFFFAOYSA-N 494.516 7.638 10 1 JKCF Oc1cc(O)cc(/C=C/c2ccc3c(c2)O[C@@H](c2cc(O)cc(O)c2)[C@H](c2ccc(O)c(O)c2)O3)c1 13384058 NKUZVJOKTLLGKC-UVQWMVBFSA-N 486.476 5.344 10 1 JKCF Cc1cccc2c(Nc3ccc(NS(=O)(=O)c4ccc(N)cc4)cc3)c3ccccc3nc12 28005889 UOZHJEJNGRXZMR-UHFFFAOYSA-N 454.555 5.823 10 1 JKCF CN(CC(=O)N[C@H](c1cccc(F)c1)c1cc(Cl)c2cccnc2c1O)Cc1ccccc1 40897642 QARMMFGESFOXIO-XMMPIXPASA-N 463.940 5.071 10 1 JKCF COc1cc(OC)c([C@@H]2CC(c3c(O)ccc4ccccc34)=NN2c2ccc(Cl)cc2)cc1OC 96938880 BKSDKXGLUSBSBW-QHCPKHFHSA-N 488.971 6.580 10 1 JKCF Oc1ccc2ccccc2c1[C@H](Nc1nc2ccccc2s1)c1cccc(Br)c1 169351640 VDKAHIHBTAIKRG-HSZRJFAPSA-N 461.384 7.119 10 1 JKCF CN(C)C1CCN(CCc2c(C/N=N\c3ccc(Cl)cc3Cl)sc3ccccc23)CC1 169715906 IDZQPFUCNJUKIA-DQSJHHFOSA-N 475.489 7.061 10 1 JKCF O=C(O)c1ccc(COc2cccc(/C=C3\SC(=S)N(c4ccc([N+](=O)[O-])cc4)C3=O)c2)cc1 473146741 CWKMTGREICANGJ-BKUYFWCQSA-N 492.534 5.278 10 1 JKCF CC(C)(C)n1cc([C@@]2(c3ccc4ccccc4c3O)NCCc3cc(-c4ccccc4)ccc32)cn1 962668259 POFRMDIITMRKNI-JGCGQSQUSA-N 473.620 6.602 10 1 JKCF O=C(OCc1ccccc1)N1CC[C@H]2C[C@H]1c1ccc(N3CCN(Cc4ccccc4)CC3)cc12 199354081 DWIFPLVGEGWNAL-SVEHJYQDSA-N 467.613 5.580 10 3 JKCF COc1c(OC(C)C)c(OC(C)C)c2oc(=O)n3c2c1[C@@H](c1ccccc1-n1c(C)ccc1C)C=C3 1650071 SQDBJFZSESMJDJ-OAQYLSRUSA-N 488.584 6.201 10 1 JKCF CCOc1ccc(COc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)cc1 13782275 XIIQFWGGOJMOLG-LJAQVGFWSA-N 495.575 6.003 10 1 JKCF CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)cc(Sc2ccc(Cl)cc2)c1O 28003377 WBYWRCKFKLRPJI-UHFFFAOYSA-N 498.479 7.984 10 1 JKCF CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)N1CCc2cc(O)c(O)cc2[C@H]1C 28651356 MGAWPEBAJLQAEJ-PDXKBQATSA-N 465.678 7.689 10 1 JKCF CCCc1c(O)ccc2c1O[C@@]1(CC[C@H]3[C@@H]4CCc5c(ccc(O)c5O)[C@H]4CC[C@@]31C)CC2=O 587484373 TVHGQXPBSBLBHF-IWFNMXHFSA-N 462.586 6.016 10 1 JKCF Oc1ccc2ccccc2c1[C@H](Nc1nc2c(Cl)cccc2s1)c1ccc(Br)cc1 169351680 UACLOZGLOVOPDW-JOCHJYFZSA-N 495.829 7.773 10 1 JKCF C/C(=C\C[C@@]12O[C@@]1(CO)C(=O)c1ccccc1C2=O)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C 195050543 LNQVWGHNPYNTIE-DBHDNACHSA-N 482.705 7.341 10 1 JKCF O=C1N=C(N2N=C(c3ccccc3)C[C@@H]2c2ccc(Cl)cc2)S/C1=C1\C(=O)Nc2ccccc21 215483991 QBNVLRMHGHZZGG-XSSWQJIQSA-N 484.968 5.484 10 1 JKCF COc1ccc2c(c1)CC[C@H]1CN(CC[C@H]3CC[C@H](NC(=O)c4ccnc5ccccc45)CC3)CCN21 253637642 CADCSOBVENQHJX-HVCNVCAESA-N 498.671 5.059 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cc(Br)cc(C(=O)O)c3[nH]1)[C@@H]1CC=C[C@@H]21 587271585 GZFMIWDMDQIECL-VPZZIHKRSA-N 469.295 5.067 10 1 JKCF Cc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)n1-c1ccc(N(C)C)cc1 587578136 QIPDCUPQKXZLFD-NAKRPHOHSA-N 454.526 5.569 10 1 JKCF Cc1ccc(O)c([C@@]2(CC(=O)c3cccc(F)c3)N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587733870 SQVAITHVHYXWCF-SGANQWHYSA-N 486.356 5.792 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc(-c4ccc(Br)cc4)n3)c2C)c1 587924285 PXLPUQGJRZZCIN-UHFFFAOYSA-N 455.446 7.369 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc(CCn4cnc5cc(C)c(C)cc54)n3)c2C)c1 587924467 ZUONOMUNQXJHDA-UHFFFAOYSA-N 472.683 7.149 10 1 JKCF COc1ccc(CN(Cc2ccc(Br)cc2)c2cc(OC)c(OC)c(OC)c2)cc1O 103277711 PQPQTKXKZSQOOT-UHFFFAOYSA-N 488.378 5.396 10 1 JKCF O=C1c2ccccc2C(=O)c2c1ccc1nc(-c3oc4ccccc4c3CSc3cccs3)[nH]c21 587011724 QXVLAVFUEUSWAI-UHFFFAOYSA-N 492.581 7.105 10 1 JKCF COc1ccc(O)c([C@]2(CC(=O)c3ccccc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587808732 OLSPMGJZMKZWGD-MQNRADLISA-N 484.365 5.353 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C(c3ccccc3)Oc3cc(O)cc(O)c32)N1 587837302 FODKBPKQGDROAQ-YEBMWUKDSA-N 468.322 5.211 10 1 JKCF C[C@@]1(c2cc(Cl)c3ccccc3c2O)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962955637 LIKJIHCDTVSXNP-HSZRJFAPSA-N 461.911 6.133 10 1 JKCF Oc1cc(O)cc(C=Cc2ccc3c(c2)O[C@H]2c4cc(O)c(O)cc4-c4c(O)cc(O)cc4[C@@H]2O3)c1 2356505416 DWARHOLOHNYUGA-NSOVKSMOSA-N 484.460 5.325 10 1 JKCF COc1ccccc1NC(=S)N1N=C(c2ccc(O)c(C)c2)C[C@@H]1c1ccc(OC)c(OC)c1 28653353 JCAHKJJDKFYGFD-OAQYLSRUSA-N 477.586 5.275 10 1 JKCF CC(C)c1ccc(S(=O)(=O)N2CCC(c3nc4ccc(Oc5ccc(N)cc5)cc4[nH]3)CC2)cc1 586955537 QIIOLZSUGJZOBT-UHFFFAOYSA-N 490.629 5.629 10 1 JKCF COC(=O)c1cc(Br)c2[nH]c([C@H]3Nc4ccc(Cl)cc4[C@H]4C=CC[C@H]43)nc2c1 587078527 USANEXFYNCANHV-JCGVRSQUSA-N 458.743 5.592 10 1 JKCF Cc1c(OCc2ccccc2)ccc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1O 587801847 OBNFPPKGEIUNRI-ODCWNRFASA-N 470.382 5.979 10 1 JKCF COc1cccc(C(=O)c2ccc(-c3nc4c5c(ccc4[nH]3)C(=O)c3ccccc3C5=O)cc2)c1 587931151 MHBKALWJORLHIY-UHFFFAOYSA-N 458.473 5.245 10 1 JKCF CC(C)N1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(O)cc3)cc2)CC1 1857535896 RUUIHSHMHGOGMZ-QVIHXGFCSA-N 456.630 5.654 10 1 JKCF Cc1cc(O)cc2c1C[C@@H]1CC(C)(C)C=CC[C@]3(C)Oc4c(O)c(O)cc(C)c4C[C@@H]3CC[C@]1(C)O2 2356873031 YENSTAHHYOVSMR-DPFRZXKGSA-N 492.656 6.896 10 1 JKCF C[n+]1ccc(-c2c3nc(cc4ccc([nH]4)c(-c4cc[n+](C)cc4)c4ccc(cc5nc2C=C5)[nH]4)C=C3)cc1 35048999 MCMDIVRFEQMHGZ-UHFFFAOYSA-O 494.602 5.639 10 1 JKCF CCCCn1c2ccc([C@H]3CCCCO3)cc2c2c3c(c4c(c21)CCc1c-4cnn1C)C(=O)NC3 49047299 NBZQJLYIHAVGNE-XMMPIXPASA-N 468.601 5.579 10 1 JKCF O=c1cc(-c2ccc(O)cc2)oc2c(CN3CCC(Cc4ccccc4)CC3)c(O)cc(O)c12 72124845 GDVSQKWQLJCJIR-UHFFFAOYSA-N 457.526 5.032 10 1 JKCF CC(/C=C(\NC(=O)c1ccccc1)C(=O)/N=N\c1c(O)[nH]c2ccc(C)cc12)=C\c1ccccc1 102390200 WTNLEHQIGQPAKG-FYZCYWLZSA-N 464.525 6.210 10 1 JKCF CCOC(=O)c1ccc(-n2c(C)cc([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c2C)cc1 587751715 OFGKJFDTNVTKHW-SHACYNPGSA-N 485.397 5.796 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CSC2CCCCC2)(c2ccc(O)cc2O)N1 587841392 AWFMNVZOZTZZDQ-QKFKETGDSA-N 480.443 5.843 10 1 JKCF COc1ccc(-c2ccc(CCC(=O)O)n2C[C@@H](c2cccc(Br)c2)N(C)C)cc1 587940275 ODQFAZQEHGGAHQ-QHCPKHFHSA-N 471.395 5.246 10 1 JKCF Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(Br)cc1OCc1ccccc1 587941264 RDTHZTQVMZWOQA-UHFFFAOYSA-N 496.426 6.198 10 1 JKCF O=C(/C=C/c1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12)Nc1ccc(Br)cc1 1857655423 RWLRRRKZQYABFL-XCVCLJGOSA-N 466.287 5.631 10 1 JKCF CCCCOc1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3nc12 26935934 KFOFDELKSZKEPV-UHFFFAOYSA-N 465.575 5.691 10 1 JKCF CCN(CC)/N=N/c1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccccc3nc2c1 26935937 XWQDCUYRPQUYHV-ORIPQNMZSA-N 462.579 5.844 10 1 JKCF CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)cc(-c2cccc(C(F)(F)F)c2)c1O 28006042 OAPHSUWKCTYWOL-UHFFFAOYSA-N 499.964 7.865 10 1 JKCF CC/C(=C(\CC)c1ccc(O)c(CNC2CCCCC2)c1)c1ccc(O)c(CNC2CCCCC2)c1 45209999 IESPFZIEDQADLM-FLWNBWAVSA-N 490.732 7.673 10 1 JKCF O=c1cc(-c2ccccc2)c2ccc(O)c(C3=NN(c4ccccc4)[C@@H](c4ccc(Cl)cc4)C3)c2o1 45285770 YQQVSSKWZKOZDA-AREMUKBSSA-N 492.962 7.175 10 1 JKCF COc1ccc(N2CCN(c3cc(-c4ccc(Br)cn4)nc4ccccc34)CC2)cc1 96269564 GOCWMLHCVCWLPK-UHFFFAOYSA-N 475.390 5.395 10 1 JKCF COC(=O)c1ccc(F)c(-c2cccc([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c2O)c1 587716346 JOIZKCGEBYXSAK-IPQOISQHSA-N 488.328 5.510 10 1 JKCF Cc1ccc(C(=O)O)cc1-n1c(C)cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C 587750341 HSQYYXAXYSZJRY-NPMABZOXSA-N 471.370 5.626 10 1 JKCF CN(C)c1ccc([C@@]2(c3ccccc3)N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc1 963177449 JXHWOQJFOFIAGC-HYBUGGRVSA-N 474.910 5.316 10 1 JKCF COc1ccc(N2CCN(C(=O)N3c4ccccc4Sc4ccc(Cl)cc43)CC2)cc1 1772601178 BKARHQDWHBJRMS-UHFFFAOYSA-N 451.979 5.894 10 1 JKCF Oc1cc(O)cc(/C=C/c2ccc3c(c2)O[C@H](c2ccc(O)c(O)c2)[C@H](c2cc(O)cc(O)c2)O3)c1 13384049 PKWWKWRCCYGTHQ-CKKRXTSSSA-N 486.476 5.344 10 1 JKCF O=C(CCNc1c2ccccc2nc2ccccc12)NCCNc1c2ccccc2nc2ccccc12 29336252 ANMGPWBYEPGATL-UHFFFAOYSA-N 485.591 6.120 10 1 JKCF CCOC(=O)[C@]1(C(C)=O)[C@H](c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2cccc(C)c2)cc1 40914263 XDXZGGUOJWPSEQ-QGYCSVRKSA-N 470.573 5.929 10 1 JKCF CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)C[C@H](O)[C@@]12O[C@@]1(C)C(=O)c1ccccc1C2=O 253632941 DWBWYJKWTPYBQJ-ITDCJWFVSA-N 484.721 7.420 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc(COc4cccc(OC(F)(F)F)c4)n3)c2C)c1 587924146 IDMPMJDEDFKYRM-UHFFFAOYSA-N 490.572 7.417 10 1 JKCF NCCCCCc1ccc(NC(=O)Nc2ccc(Nc3c4ccccc4nc4ccccc34)cc2)cc1 26846552 IPESFPFRHAKJCI-UHFFFAOYSA-N 489.623 7.447 10 1 JKCF O=S(=O)(Nc1cc(Sc2nnn[nH]2)c(O)c2ccccc12)c1ccc(C2CCCCC2)cc1 84654720 FKGUNVXMJZAIFN-UHFFFAOYSA-N 481.603 5.058 10 1 JKCF Cc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)n1-c1ccc(C(C)C)cc1 587578922 SJUNSGZALWSTBD-GGXMVOPNSA-N 453.538 6.626 10 1 JKCF Cc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1cccc(Br)c1 587681570 QDEBYWNUOJEISZ-YTEVENLXSA-N 492.230 6.382 10 1 JKCF CC(=O)Nc1cc(C(=O)O)cc(-n2c(C)ccc2-c2cc(Cl)ccc2OCc2ccc(F)cc2)c1 28819035 DRGLQEMUQLOGMT-UHFFFAOYSA-N 492.934 6.481 10 1 JKCF Cc1ccc(-c2cc(Br)ccc2OCc2ccccc2Cl)n1-c1cccc(C(=O)O)c1 40763976 FMZFLCWUTOBQHB-UHFFFAOYSA-N 496.788 7.146 10 1 JKCF COc1ccc2c(c1)[C@@]1(Cc3ccccc3)CCN(Cc3ccccc3)[C@H]1N2Cc1ccccc1 58553292 WGUGCNCYMARFHZ-ACHIHNKUSA-N 460.621 6.428 10 1 JKCF CC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2ccc(Oc3ccc(N)cc3)cc2[nH]1 587053380 DOOAQXPRBMPEKJ-QFIPXVFZSA-N 479.924 5.626 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3ccc(Br)c([N+](=O)[O-])c3[nH]1)[C@H]1CC=C[C@H]21 587272929 XYFUUYCPPITLMF-PRXAMGSTSA-N 470.283 5.277 10 1 JKCF Oc1cc(O)cc(C=Cc2cc3c(cc2O)O[C@@H](c2ccc(O)c(O)c2)[C@H]3c2cc(O)cc(O)c2)c1 2356599201 QOBRIVOFSCJJOV-NSOVKSMOSA-N 486.476 5.062 10 1 JKCF CN(CCC=C1c2ccccc2CCc2ccccc21)Cc1ccc(OCCCN2CCCCC2)cc1 40392165 TZZKWSLLNPOOCC-UHFFFAOYSA-N 494.723 6.994 10 1 JKCF CC(C)(C)c1cc(C=C2C(=O)NC(=S)NC2=O)c(-c2ccccc2)n1-c1ccc(Cl)cc1 169330196 JUTPLEQETQFRBC-UHFFFAOYSA-N 463.990 5.010 10 1 JKCF CCCc1ccc(/C=C2\SC(=S)N([C@@H](Cc3c[nH]c4ccccc34)C(=O)O)C2=O)cc1 1772605355 ZBKDFEFTUXBZKD-AYBCGVOZSA-N 450.585 5.018 10 1 JKCF Oc1cc(O)cc(C=Cc2ccc3c(c2)O[C@H](c2cc(O)cc(O)c2)[C@@H](c2ccc(O)c(O)c2)O3)c1 2356773963 NKUZVJOKTLLGKC-VSGBNLITSA-N 486.476 5.344 10 1 JKCF Cc1c(O)c(O)cc2c1CC=C1[C@@]2(C)CC[C@@]2(C)[C@H]3C[C@](C)(C(=O)O)CC[C@@]3(C)CC[C@@]12C 8830690 WZAUFGYINZYCKH-VWZGVSDNSA-N 452.635 6.644 10 1 JKCF COc1ccc(-c2cc3c(CN4CCC(N5CCCCC5)CC4)c(O)ccc3o2)c(OC)c1 169349594 BHENPWDWHRDOGC-UHFFFAOYSA-N 450.579 5.273 10 1 JKCF Nc1ccc(Oc2ccc3nc(-c4ccccc4CS(=O)(=O)c4ccccc4)[nH]c3c2)cc1 586921485 JBRNPWFCIUZEPL-UHFFFAOYSA-N 455.539 5.578 10 1 JKCF O=C1c2ccc(O)cc2O[C@](c2ccc(Cl)cc2)(c2ccc(O)c(O)c2)[C@H]1c1ccc(F)cc1 587332781 RZHUCQJOHLDDAL-AHKZPQOWSA-N 476.887 5.899 10 1 JKCF CCCc1c(O)ccc2c1O[C@@]1(CC[C@H]3[C@@H]4CC[C@@H]5C(=O)C(=O)CC[C@]5(C)[C@H]4CC[C@@]31C)CC2=O 587480421 KDUITJAULHLKPW-KXMFHZGMSA-N 478.629 5.840 10 1 JKCF C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C(=O)C(=O)CC[C@@]43C)[C@@H]1CC[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 587530420 UPHZIIYXOIWUPU-PHOFIIBHSA-N 474.641 6.060 10 1 JKCF Cc1cc(C(=O)O)ccc1-n1c(C)cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1C 587752853 SZUALWALLRAEPC-ZLOXQWCVSA-N 471.370 5.626 10 1 JKCF CC(=O)Nc1ccc(-n2c(C)cc([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c2C)cc1 587753285 UWKIWASZDHUBRW-RZFZLAGVSA-N 470.386 5.578 10 1 JKCF CCCCc1cc(=O)oc2c(C)c(O)c([C@]3(C)N[C@H](C)Cc4ccc(F)c(Br)c43)cc12 587837594 IZNAEDSQWTUUGN-SHZVTRLKSA-N 488.397 5.849 10 1 JKCF Cc1cc(-c2csc([C@H]3CCCN(C(=O)OC(C)(C)C)C3)n2)c(C)n1-c1ccccc1F 587922910 YPJFNDCDMJATFQ-SFHVURJKSA-N 455.599 6.471 10 1 JKCF C[C@@H](Sc1cc(-c2ccn(CCN(C)C)c(=O)c2)cnc1N)c1c(Cl)ccc(F)c1Cl 1857568243 HPPMWOLOSKODNK-CYBMUJFWSA-N 481.424 5.353 10 1 JKCF COc1ccc2nc3cc(Cl)ccc3c(NCCCCNC(=O)NCc3ccccc3)c2c1 26639486 VOJJALWPBFBLQW-UHFFFAOYSA-N 462.981 5.742 10 1 JKCF CCCCN(CCCCCCNCCOc1ccccc1OC)[C@H]1CCc2c(ccc(O)c2O)C1 26673410 PWQOEQPSEZDGGZ-DEOSSOPVSA-N 484.681 5.295 10 1 JKCF CC[C@H](C)Cn1c(-c2ccc(N3CCCC3)cc2)nc2c(NC[C@H](C)c3ccccc3)ncnc21 82188082 YIHPGWMPQIPKMK-VXKWHMMOSA-N 468.649 6.355 10 1 JKCF CN1CCc2c(c3ccccc3n2CCCCCCCn2c3c(c4ccccc42)CN(C)CC3)C1 474607750 JYADYCRETGCYTE-UHFFFAOYSA-N 468.689 6.223 10 1 JKCF Nc1ccc(Oc2ccc3nc(/C=C/c4ccc(OCc5cccc(Cl)c5)cc4)[nH]c3c2)cc1 587070969 KNCIJCDMCFEVGJ-GIDUJCDVSA-N 467.956 7.340 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cc(C(F)(F)F)c(Br)cc3[nH]1)[C@H]1CC=C[C@@H]21 587271511 DQHQMACGTPOXCH-UFYHVXEKSA-N 493.283 6.387 10 1 JKCF COc1ccc(-c2cc3c(n2-c2ccc(-c4cccc(F)c4)c(F)c2)CC(C)(C)CC3=O)cc1 587943520 GSPSMJODUKJTJQ-UHFFFAOYSA-N 457.520 7.253 10 1 JKCF O=C(N=Nc1c(O)[nH]c2ccc(Br)cc12)c1ccc(-c2ncc(-c3ccccc3)o2)cc1 617960109 OZGCOVBBTSYUMY-UHFFFAOYSA-N 487.313 6.882 10 1 JKCF Cc1ccc(-n2c(-c3ccccc3)cc3c2CCC[C@]32NC[C@@H]3CC(=O)N(C)c4cccc2c43)cc1 963015734 AFEWRDOAOVGOPV-JPQMRUPTSA-N 473.620 6.086 10 1 JKCF CCN(CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2ccccc2OC)c1O 28018355 FXAMCCJDCNBSEU-UHFFFAOYSA-N 477.992 6.093 10 1 JKCF O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2cccc(Oc3ccc(F)cc3)c2)SC1=S 96923604 FDMYUKVAQJJYOT-FLVGQNKLSA-N 479.554 5.515 10 1 JKCF Cc1ccc(C)c2c(/N=N/C(=O)/C(=C\C=C\c3ccccc3)NC(=O)c3ccccc3)c(O)[nH]c12 103960147 IWRVZHLCCQQBQY-LIMAWQKISA-N 464.525 6.128 10 1 JKCF Cc1nn(-c2nc(-c3ccc(Br)cc3)cs2)c(O)c1N=Nc1ccc(C(N)=O)cc1 617978366 DYIRHBBLIDBHNH-UHFFFAOYSA-N 483.351 5.287 10 1 JKCF COC(=O)[C@]12CCCC(C)(C)[C@@H]1C[C@@H](Sc1ccccc1)c1cc(C(C)C)c(O)c(O)c12 1857543072 YMJRXWRSKAFWFI-PBDKAQRYSA-N 454.632 6.695 10 1 JKCF COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CCc5c(cc(O)c(O)c5C)[C@]4(C)CC[C@]3(C)[C@@H]2C1 2356702493 GAPWCQHXCIXKLV-FRBAZBKESA-N 466.662 6.732 10 1 JKCF Nc1nc(Cl)c(/N=N/c2ccc(Cl)cc2)c(NCC2(CO)CC(OCc3ccccc3)C2)n1 17258638 DDTJXELLKSUNLX-NVQSTNCTSA-N 487.391 5.551 10 1 JKCF Cc1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3N(C)C)c3ccc(Br)cc3nc12 27732415 ANPVMKNHBQXBGN-UHFFFAOYSA-N 499.434 5.640 10 1 JKCF O=C(O)c1ccc(COc2ccc(/C=C3\SC(=S)N(c4ccc(F)cc4)C3=O)cc2)cc1 473160661 ZABDJGIMSAKSKM-BKUYFWCQSA-N 465.527 5.509 10 1 JKCF Nc1ccc(Oc2ccc3nc([C@@H](N)Cc4c[nH]c5cc(Br)ccc45)[nH]c3c2)cc1 587001472 RJTXVJCJJJKBQB-IBGZPJMESA-N 462.351 5.424 10 1 JKCF CCCCCn1cc(-c2[nH]c3c(C(=O)O)cccc3c2-c2ccccc2Cl)c2ccccc21 587637502 APMZVBXFMGIFMS-UHFFFAOYSA-N 456.973 7.998 10 1 JKCF Cc1cnc(SC[C@]2(c3cccs3)N[C@H](C)Cc3cc(Br)c(F)cc32)s1 587854932 SLZMNPARMJEMAH-WYRIXSBYSA-N 469.470 5.985 10 1 JKCF COC(=O)Cn1c(C)c([C@@H]2NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)c2ccccc21 963816589 FGUCZPJIXYRPPM-PMERELPUSA-N 479.580 5.418 10 1 JKCF CC(C)c1ccc2[nH]c(O)c(/N=N\C(=O)c3cccc(S(=O)(=O)Nc4cccc(Cl)c4)c3)c2c1 17887172 KOQVBHQLLBMFKA-DQSJHHFOSA-N 496.976 6.375 10 1 JKCF COc1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3N(C)C)c3ccc(Cl)cc3nc12 27731946 DQLWFMLYRHWDRA-UHFFFAOYSA-N 470.982 5.231 10 1 JKCF CN(C)c1ccc(CN2CCCC[C@H](NC(=O)c3cc(-c4ccccc4Cl)cs3)C2)cc1 45201481 DJVRJXHKZLPILB-NRFANRHFSA-N 468.066 5.919 10 1 JKCF C/C(=C\C[C@@]12O[C@@]1(CF)C(=O)c1ccccc1C2=O)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C 168179140 IOBYLHHKZAVEDW-DBHDNACHSA-N 484.696 8.318 10 1 JKCF Cc1ccc(-c2cc(-c3nc4ccc(Oc5ccc(N)cc5)cc4[nH]3)c3cccc(Cl)c3n2)o1 587083176 IZWHMGYDTUELOR-UHFFFAOYSA-N 466.928 7.374 10 1 JKCF COc1cc(O)c2c(c1)OC(c1ccccc1)=C[C@@]21N[C@H](C)Cc2cc(Br)c(F)cc21 587839311 RDASSDFDOXZOED-PWECECGKSA-N 482.349 5.514 10 1 JKCF COc1ccc2c(c1OC)[C@@H](c1cc(C=O)cc(C)c1O)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962677203 PUNLEWBLCUDHKR-HSZRJFAPSA-N 499.485 5.337 10 1 JKCF CC[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2cc(Br)cc(Br)c2O)N1 962961314 ULLGUPOTZPNHTI-VOJFVSQTSA-N 450.174 5.412 10 1 JKCF CCCCO[C@@H]1C[C@@H](C(=O)NCc2ccc(N)cc2)N(C(=O)c2ccc(C3CCCCC3)cc2)C1 4229536 JURXIPBHQGNWKW-SXOMAYOGSA-N 477.649 5.033 10 1 JKCF O=C(O)c1ccc(NS(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@@H]2[C@H](c2ccccc2F)N3)cc1 13152860 CTTOGPAAVKCXEG-AXHZCLLHSA-N 464.518 5.151 10 1 JKCF Fc1cccc(CNc2ncnc3c2nc(-c2ccc(N4CCCC4)cc2)n3C[C@@H]2CCCO2)c1 82181535 NKJQWKDDPOETBV-QHCPKHFHSA-N 472.568 5.024 10 1 JKCF Oc1ccc2ccccc2c1[C@@H](Nc1nc2c(Cl)cccc2s1)c1ccc(Br)cc1 169351678 UACLOZGLOVOPDW-QFIPXVFZSA-N 495.829 7.773 10 1 JKCF Cc1cccc(C)c1N1C(=O)/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)cc2)SC1=S 473153380 BFUDACNOTBJKRG-HMAPJEAMSA-N 475.591 5.986 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc(-c4ccc(SC(C)(C)C)cc4)n3)c2C)c1 587924424 XUARGWURVDMAHQ-UHFFFAOYSA-N 464.725 8.497 10 1 JKCF Cc1cc([C@H]2c3ccsc3CCN2Cc2cccnc2)c(C)n1-c1cccc(C(F)(F)F)c1 962998288 UMXKXLJTPQNEHF-RUZDIDTESA-N 467.560 6.717 10 1 JKCF Cc1cc([C@@H]2c3cccc(Br)c3CCN2C)c(C)n1-c1cc(Cl)ccc1Cl 963280800 PCKFUQLUOYYHFA-QFIPXVFZSA-N 464.234 6.741 10 1 JKCF CCc1ccc(CCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)nc1 12358058 LTQRPVFZQDTKGR-LJAQVGFWSA-N 494.591 5.604 10 1 JKCF COCCn1c(-c2ccc(N3CCCC3)cc2)nc2c(NCc3ccc(Cl)cc3)ncnc21 82184939 CFGMIEVMXPVICC-UHFFFAOYSA-N 462.985 5.005 10 1 JKCF CC1=NN(c2ccc(Cl)c(Cl)c2)C(=O)[C@@H]1/N=N/c1n[nH]c2nc3cc4ccccc4cc3cc12 103271845 WZYRQDAHUNKPPY-OCJJCEGGSA-N 488.338 6.446 10 1 JKCF C[C@H](CCC(=O)NC1CCCCC1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](N=[N+]=[N-])CC[C@]4(C)[C@H]3CC[C@@]21C 118921354 FHFFIEQFXIGLLR-RGRSVEPJSA-N 482.757 8.189 10 1 JKCF Nc1ccc(Oc2ccc3nc(-c4sccc4S(=O)(=O)NCc4cccs4)[nH]c3c2)cc1 586946588 RUZBFSDTAZGHHN-UHFFFAOYSA-N 482.612 5.206 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc(/C(=C/c4ccccc4O)C(N)=O)n3)c2C)c1 587924453 ZCVPYDYBRIIXRH-CIAFOILYSA-N 461.612 5.671 10 1 JKCF CC(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc([C@](O)(c4cccnc4)C(C)C)c3)cc2)CC1 1857765255 RLRRAQZTOSMYSH-UQXBXQHDSA-N 490.047 5.466 10 1 JKCF Oc1cc(O)cc(C=Cc2ccc3c(c2)O[C@@H]2c4cc(O)c(O)cc4-c4c(O)cc(O)cc4[C@@H]2O3)c1 2356505415 DWARHOLOHNYUGA-IZLXSDGUSA-N 484.460 5.325 10 1 JKCF O=C(O)c1cccc(-n2c(-c3cc(Cl)ccc3OCc3ccc(F)cc3)ccc2C(F)(F)F)c1 40565396 ICHVAUAKAIUONA-UHFFFAOYSA-N 489.852 7.233 10 1 JKCF Oc1ccc2ccccc2c1[C@H](Nc1nc2ccccc2s1)c1ccc(Cl)c(Cl)c1 169351642 DKMFGYYSKSECCP-HSZRJFAPSA-N 451.378 7.663 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(C(C)(C)C)cc(Br)c2O)N1 587680963 VVGUAWUTRGPKFG-XTZNXHDOSA-N 471.208 5.977 10 1 JKCF CCN(CC)c1ccc([C@]2(c3ccccc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587739476 HGLKGBFCFXZTKZ-QYBDOPJKSA-N 467.426 6.261 10 1 JKCF CN(C)c1ccc([C@]2(CCCCC(=O)O)NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)cc1 962951297 FVPFRCFZTXLAII-SANMLTNESA-N 490.566 5.311 10 1 JKCF CC(C)=CCc1c(O)c(O)c(CC=C(C)C)c2c(=O)c3c(O)c(CCC(C)(C)O)c(O)cc3oc12 95486191 RVNLEEKNNJWINH-UHFFFAOYSA-N 482.573 5.490 10 1 JKCF biogenic,in-vitro CCOc1ccc(N2CC(Oc3ccc([C@H](C)CC(=O)c4ccnc(NC(C)=O)c4)cc3)C2)cc1 96172996 JOSHXEUJECGDMC-LJQANCHMSA-N 473.573 5.083 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc3c(c2)CCN3Cc2ccccc2)N1 587767499 RDQVOIPPXLGSCK-CPJLOUKISA-N 451.383 5.775 10 1 JKCF COc1ccc(O)c([C@]2(CC(=O)c3ccccc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587805441 FEYRZJXVGTYYFW-ODCWNRFASA-N 484.365 5.353 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@H](c3ccc(O)cc3)Oc3cc(O)cc(O)c32)N1 587829357 BYEATCKPMYIFNB-CNSSBMLPSA-N 486.337 5.007 10 1 JKCF O=C1CS[C@H](c2ccccc2O)N1c1ccc(-n2c(-c3ccccc3)nc3ccccc3c2=O)cc1 1645220 WPSHKLKNEQMNMT-GDLZYMKVSA-N 491.572 5.537 10 1 JKCF O=C1/C(=C/c2ccc(Cl)cc2)N=C(c2ccccc2)N1c1nc2c(Cl)cc(Cl)cc2s1 6019460 YMXPXRJMDAJEOH-ZDLGFXPLSA-N 484.795 7.091 10 1 JKCF Oc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1CN1CCN(c2cccs2)CC1 45320014 FFFDZPTWUWYQNG-UHFFFAOYSA-N 450.995 5.721 10 1 JKCF COc1c(Cl)cc(Cl)c(OC)c1-c1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O 587044622 IYOJKAWSNBUDOM-UHFFFAOYSA-N 453.281 5.329 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](/C=C/c2ccc(N(C)C)cc2)(c2ccccc2)N1 587752565 DQTZRESGUOPGLQ-QGATYHRMSA-N 465.410 6.145 10 1 JKCF Cc1cc(C=O)c(C)n1-c1cccc([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587753653 WDFNAHGXPPSTBR-BSEYFRJRSA-N 455.371 5.606 10 1 JKCF Cc1cc(C=O)c(C)n1-c1cccc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587753658 WDFNAHGXPPSTBR-SHACYNPGSA-N 455.371 5.606 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)(c2ccc(N3CCOCC3)cc2)N1 587769401 AUBHKCNTTNXVDA-HFJWLAOPSA-N 481.409 5.251 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc(-c4ccc(OCCN(C)C)cc4)n3)c2C)c1 587924306 QWYPHHDKHZKGGY-UHFFFAOYSA-N 463.672 6.547 10 1 JKCF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@H]2c1ccc(N2CCCC2)cc1C 963841161 IOOLOBORVYMJFY-GJZUVCINSA-N 464.606 5.630 10 1 JKCF COc1ccccc1[C@@H]1CC(c2c(O)ccc3ccccc23)=NN1C(=S)Nc1ccccc1 1857597705 DLJUNSQVFVYZDI-QHCPKHFHSA-N 453.567 6.102 10 1 JKCF CCS(=O)(=O)Nc1cc(-c2cn(C)c3c(O)nccc23)cc2c1ccn2Cc1c(C)cccc1C 1911580843 KQXMGQLEUWRUDX-UHFFFAOYSA-N 488.613 5.327 10 1 JKCF Oc1ccc(/C=C/c2cc(O)c3c(c2)O[C@H](c2ccc(O)c(O)c2)[C@H]3c2cc(O)cc(O)c2)cc1 15262241 BNYFXWWTCAXKNW-PDCCCBJGSA-N 470.477 5.356 10 1 JKCF FC(F)(F)Oc1cc(Br)cc2nc([C@H]3Nc4ccc(Cl)cc4[C@H]4C=CC[C@H]43)[nH]c12 587078020 FISXYEZPAHACNK-JKDFXYPNSA-N 484.703 6.704 10 1 JKCF O=C1c2ccc(O)cc2O[C@]2(c3ccccc3CSc3ccccc32)[C@@H]1c1ccc(F)cc1 587371376 DFHPROXLNAHJJH-IAPPQJPRSA-N 454.522 6.440 10 1 JKCF Cc1ccc(C(=O)O)cc1-n1c(C)cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1C 587580811 ZLFNALANYOQFJQ-SQHAQQRYSA-N 469.493 5.509 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2cnn(-c3ccccc3)c2)(c2ccccc2O)N1 587762824 GITQFJLJHUXLJT-PUAOIOHZSA-N 478.365 5.306 10 1 JKCF COc1ccc([C@]2(C3C(=O)c4ccccc4C3=O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587804662 BOQVVEPAYGFTIN-RXBISOJRSA-N 494.360 5.070 10 1 JKCF CC(C)(C)c1ccc(C(=O)n2c3cc(O)c(O)cc3c3c(Br)cc(O)c(O)c32)cc1 13737767 QQCPCBUZVHFSQJ-UHFFFAOYSA-N 470.319 5.365 10 1 JKCF Cc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1cccc(Cl)c1Cl 587691261 AFXUGYJNAWDQFM-XFNZEKPQSA-N 482.224 6.926 10 1 JKCF COc1cc2c(cc1OC)[C@@](Cc1ccc(Br)cc1)(c1ccc(O)cc1O)N(C)[C@@H](C)C2 962615918 AOYCITGGLIGYDN-YHAMSUFESA-N 498.417 5.240 10 1 JKCF Cc1nn(-c2cccc(C(F)(F)F)c2)c(O)c1/N=N/c1c(O)cc(S(=O)(=O)O)c2ccccc12 3976419 ALFBHFPYCRUGSB-OCEACIFDSA-N 492.435 5.426 10 1 JKCF COc1ccccc1NC(=S)N1N=C(c2ccc(O)c(C)c2)C[C@H]1c1ccc(OC)c(OC)c1 28653355 JCAHKJJDKFYGFD-NRFANRHFSA-N 477.586 5.275 10 1 JKCF CCCN(CCCCNc1ccnc2cc(Cl)ccc12)Cc1cc(OC(F)(F)F)ccc1O 36474060 GUJSKBXOKDEDGB-UHFFFAOYSA-N 481.946 6.597 10 1 JKCF Cc1ccc(CNc2ncnc3c2nc(-c2ccc(N4CCCC4)cc2)n3CC[C@@H]2CCCN2C)cc1 82179186 GGMFJDKBUCOWAJ-VWLOTQADSA-N 495.675 5.498 10 1 JKCF O=C(c1ccc(Oc2cccc3cccnc23)cc1)c1cc(Cc2ccc(F)cc2)c(O)c(O)c1O 84605272 ZWWVLTQWTBMTJG-UHFFFAOYSA-N 481.479 6.105 10 1 JKCF Cc1[nH]c(N=Nc2cccc(C(=O)O)c2)c(C)c1-c1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2 587096379 IZIZKCCOHPEBGL-UHFFFAOYSA-N 486.531 7.480 10 1 JKCF CC(C)(C)OC(=O)NC1(c2ccc(-c3[nH]c4c(C(=O)O)cccc4c3-c3ccccc3)cc2)CCC1 587638763 VEFYKINTVANNEF-UHFFFAOYSA-N 482.580 7.104 10 1 JKCF O=C(O)CN1C(=O)/C(=C/c2ccc3c(c2)c2ccccc2n3Cc2ccc(F)c(F)c2)SC1=S 1857640889 JUFFTTMBAOBCMA-JJFYIABZSA-N 494.544 5.407 10 1 JKCF CSc1ccc(/C=C2\N=C(c3ccccc3)N(c3nc4c(Cl)cc(Cl)cc4s3)C2=O)cc1 1864554 IUWFADLHLKFTCE-ODLFYWEKSA-N 496.444 7.160 10 1 JKCF O=C1c2ccccc2C(=O)c2c1ccc1nc(-c3csc(Nc4cccc5ncccc45)n3)[nH]c21 587016950 FVTZMASMFFVFMQ-UHFFFAOYSA-N 473.517 5.754 10 1 JKCF Cc1ccc(C)n1-c1ccccc1C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587657387 VHEPIYGBRVMSFR-UHFFFAOYSA-N 455.464 5.438 10 1 JKCF Cc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1ccc2c(c1)OCO2 587752076 PZVYIMXDHFZLEJ-MYODQAERSA-N 457.343 5.348 10 1 JKCF Cc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1ccc(N(C)C)cc1 587753354 VIJIBRIHSLZLII-LFPIHBKWSA-N 456.403 5.685 10 1 JKCF COc1ccc(-c2nc3ccc(Oc4ccc(N)cc4)cc3[nH]2)c(I)c1 587179847 HNSWSTAYNAPOKF-UHFFFAOYSA-N 457.271 5.218 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cc(Br)cc(C(=O)O)c3[nH]1)[C@H]1CC=C[C@H]21 587271582 GZFMIWDMDQIECL-JMERFSKESA-N 469.295 5.067 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2cc(Br)ccc2O)(C(C)(C)C)N1 587676233 DEYLQZXSRCXIGW-YBTHPKLGSA-N 471.208 5.880 10 1 JKCF Cc1ccc(-c2cc3c(n2-c2ccc(F)c(C(=O)OCc4ccccc4)c2F)CC(C)(C)CC3=O)cc1 587943694 NULLBOMSUDVGAW-UHFFFAOYSA-N 499.557 7.243 10 1 JKCF O=C(/C=C/c1ccc(O)c(O)c1)NCCCCCCNc1c2c(nc3ccccc13)CCCC2 95578857 GIWDJAVTRUSUSC-JQIJEIRASA-N 459.590 5.327 10 1 JKCF Cc1c(CCOCCCF)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)c(F)c1 653686892 DQWOOESBLIMVPL-UHFFFAOYSA-N 451.510 5.053 10 1 JKCF COc1ccc(C2=NN(C(=S)Nc3ccccc3OC)[C@@H](c3cccc4ccccc34)C2)c(O)c1 1772571023 VPOGXRLOPJFYGT-RUZDIDTESA-N 483.593 6.111 10 1 JKCF CC(C)=C[C@H](O)CC(=CCCC(C)=CCCC(C)=CCc1cc(C(=O)O)cc(O)c1O)C(=O)O 2356582295 DSQUGJQRKXTUOK-QHCPKHFHSA-N 472.578 5.520 10 1 JKCF CCCCO[C@H]1C[C@@H](C(=O)NCc2ccc(N)cc2)N(C(=O)c2ccc(C3CCCCC3)cc2)C1 4229537 JURXIPBHQGNWKW-SVBPBHIXSA-N 477.649 5.033 10 1 JKCF COc1ccccc1Oc1ccc2c(NCCCNCc3cccc(OC)c3O)ccnc2c1 72123473 OXOAJWLOPVKOCY-UHFFFAOYSA-N 459.546 5.342 10 1 JKCF CN1c2ccccc2C(=S)N2CCc3c(n(C(=O)c4ccc(Cl)cc4)c4ccccc34)[C@@H]21 95555582 SLQYDRKQBWGIPB-XMMPIXPASA-N 457.986 5.665 10 1 JKCF CC(C)CCC[C@@H](C)CCC[C@H](C)CCC[C@@H](C)C[C@@H](O)[C@@]12O[C@@]1(C)C(=O)c1ccccc1C2=O 169311608 DWBWYJKWTPYBQJ-ZJUZLTKISA-N 484.721 7.420 10 1 JKCF CC(=O)c1cccc(-n2c(C)cc([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c2C)c1 587752926 UQCIJNJSHNPZIG-RZFZLAGVSA-N 455.371 5.822 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](/C=C/c2ccccc2)(c2ccc(O)c(O)c2O)N1 587819899 CBKTTWCCDAWHLR-YIEFMJDBSA-N 470.338 5.196 10 1 JKCF COc1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(Oc3ccc4c(c3)CCC4)c(F)c2)cc1 587946412 XUALGZFDSRBNRD-UHFFFAOYSA-N 471.528 6.590 10 1 JKCF CC(C)c1cc2c(c(O)c1O)C1=CCC[C@@](C)(COC(=O)c3ccc(O)c(O)c3)[C@]1(C)C=C2 13299294 VIWAYXHMGDZRSR-RRPNLBNLSA-N 450.531 5.706 10 1 JKCF biogenic Oc1c(CNCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)ccc2cccnc12 53246951 NGLMDAPCUOIPCG-UHFFFAOYSA-N 482.672 6.910 10 1 JKCF Oc1c(Br)cc(Br)cc1C/N=N/c1nc(-c2ccc(Cl)cc2)cs1 169722292 HATJKMVUYXGKLK-LSDHQDQOSA-N 487.604 6.978 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(-c3ccc(C(F)(F)F)cc3)c2O)N1 587713924 OMUYQYMHKUIVCP-GTJPDFRWSA-N 480.299 6.603 10 1 JKCF COC(=O)c1cccc(-c2cccc([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c2O)c1 587805483 HDYQBNKQVJXGQE-DMZKTXOQSA-N 470.338 5.371 10 1 JKCF Oc1ccc2c(c1)[C@@]1(CCCc3c1cc(-c1ccccc1)n3-c1ccc(Br)cc1)NCC2 963344112 YSKYTGRHIUTENC-MUUNZHRXSA-N 485.425 6.338 10 1 JKCF CCOC(=O)c1ccc(/C=C2/C=C(c3ccccc3)N(c3ccc(Cl)c(C(=O)O)c3)C2=O)cc1 8425400 ZMPNXHSQFOZINM-ZHZULCJRSA-N 473.912 5.686 10 3 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]1)[C@@H]1CC=C[C@@H]21 587272669 XOBCMKJFECNFDO-VFVRVIDISA-N 482.384 6.644 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cc(Cl)cc(Br)c2O)N1 587676582 HOKOGZQPCHVQBL-RBHXEPJQSA-N 463.572 5.507 10 1 JKCF O=C(/N=N\c1c(O)[nH]c2ccc([N+](=O)[O-])cc12)c1cc(-c2ccccc2Cl)nc2ccccc12 13120188 LURWMMNYAXSHCC-ZIADKAODSA-N 471.860 6.574 10 1 JKCF O=C(/C=C/c1ccc(O)c(O)c1)NCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2 95573537 PBISLIYZMJMPKF-GXDHUFHOSA-N 494.035 5.980 10 1 JKCF Cc1cc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c(C)n1-c1ccc(C(=O)O)cc1 587344151 WBOKVNKSEACZOW-LITSAYRRSA-N 485.511 5.911 10 1 JKCF Cc1cc([C@@]2(CN3CCCC3)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n1-c1ccc(F)cc1 587505549 JEJJNZUXCNDDPX-PMERELPUSA-N 472.604 6.069 10 1 JKCF O=C(COc1cccc(Cl)c1)N=Nc1c(O)[nH]c2c(Br)cc(Br)cc12 617960047 GMHMWIHZPKLQFM-UHFFFAOYSA-N 487.535 5.741 10 1 JKCF Oc1cc(O)cc(C=Cc2ccc3c(c2)O[C@@H]2c4cc(O)c(O)cc4-c4c(O)cc(O)cc4[C@H]2O3)c1 2356505417 DWARHOLOHNYUGA-VSGBNLITSA-N 484.460 5.325 10 1 JKCF COc1ccc(N2CCN(CCCC(=O)N[C@@H]3c4ccccc4CSc4ccccc43)CC2)cc1 13820570 LCBBDDPAPCERBT-GDLZYMKVSA-N 487.669 5.109 10 1 JKCF CC(C)C[C@@H](C(=O)O)N1C(=O)/C(=C(\c2ccccc2)c2ccc(-c3ccccc3)cc2)SC1=S 28714327 VOAXBLPJWRNYKU-KGEYNJJLSA-N 487.646 6.473 10 1 JKCF CCCCCCNc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12 53186532 YVVBDEGEXGPIRR-UHFFFAOYSA-N 462.619 6.495 10 1 JKCF COc1ccc(C[C@@]2(c3ccc(OC)cc3O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587808009 MRTIPRDMCVUQMM-MQNRADLISA-N 486.381 5.332 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc([C@@H]4CCCN(C(=O)OC(C)(C)C)C4)n3)c2C)c1 587924518 BDXOPOXHZNNAHH-LJQANCHMSA-N 483.703 7.054 10 1 JKCF COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CCc5c(cc(O)c(O)c5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1 13298673 GAPWCQHXCIXKLV-WXPPGMDDSA-N 466.662 6.732 10 1 JKCF biogenic CC[C@@H](C)NCc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2ccc(Cl)cc2)c1O 28014449 UJMTZYHYSSPHTO-MRXNPFEDSA-N 482.411 6.784 10 1 JKCF O=c1cc(-c2ccccc2)c2ccc(O)c(C3=NN(c4ccccc4)[C@H](c4ccc(Cl)cc4)C3)c2o1 45285768 YQQVSSKWZKOZDA-SANMLTNESA-N 492.962 7.175 10 1 JKCF Oc1ccc2ccccc2c1[C@H](Nc1nc2c(Cl)cccc2s1)c1cccc(Cl)c1 169351596 CGHRVMNPEQBVPU-JOCHJYFZSA-N 451.378 7.663 10 1 JKCF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(C)n(-c3ccc(I)c(C)c3)c1C)O2 587386350 JKDSVTLPMFZALB-QFIPXVFZSA-N 486.353 5.604 10 1 JKCF Oc1c(CN2CCCCCC2)ccc2c1CCN(CCC(c1ccccc1)c1ccccc1)C2 26477241 XYVJLKCMXMUPKZ-UHFFFAOYSA-N 454.658 6.349 10 1 JKCF CC1(C)[C@H](/C=C(/Cl)c2ccc(Cl)cc2)[C@@H]1c1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O 587071051 JBGOMFLDBGVFDI-LAQIYPGBSA-N 487.386 7.011 10 1 JKCF FC(F)(F)Oc1cc2nc([C@H]3Nc4ccc(Cl)cc4[C@H]4C=CC[C@H]43)[nH]c2cc1Br 587078499 SLJJMPVRPALYOG-PISHQANHSA-N 484.703 6.704 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(-c3ccc(C(F)(F)F)cc3)c2O)N1 587713927 OMUYQYMHKUIVCP-XUSGNXJCSA-N 480.299 6.603 10 1 JKCF CN1CCN(c2ccc([C@H]3c4ccsc4CCN3Cc3ccco3)cc2Br)CC1 962708661 JKUCXANJRGJJCW-QHCPKHFHSA-N 472.452 5.003 10 1 JKCF C[C@H](Oc1cc(-c2ccn(Cc3ccccc3)c(=O)c2)cnc1N)c1c(Cl)ccc(F)c1Cl 1857559849 APPXGMLAUWCONV-HNNXBMFYSA-N 484.358 6.127 10 1 JKCF COc1ccc2c(c1)[C@@H](NC(=O)OCc1ccccc1)[C@H](C)[C@@H](c1ccccc1)N2Cc1ccccn1 96018421 IQHFEOMWZOCLSZ-AXRGIPJOSA-N 493.607 6.455 10 3 JKCF Oc1ccc(/C=C/c2cc(O)cc3c2[C@H](c2cc(O)cc(O)c2)[C@H](c2ccc(O)c(O)c2)O3)cc1 5618654 VJVQHVVOEFJLIO-PAKBJIOWSA-N 470.477 5.356 10 1 JKCF CCN(CC)C(=O)c1ccc2c(NC3CCN(Cc4ccccc4)CC3)c3ccccc3nc2c1 28571466 ZKXFKBLSXXWYLE-UHFFFAOYSA-N 466.629 5.947 10 1 JKCF Oc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1CNC[C@@H]1CCCN2CCCC[C@H]12 40936414 GLKGRDKANRBKOB-AVRWGWEMSA-N 451.014 5.692 10 1 JKCF CC(C)(Oc1ccc([C@@H](/N=N/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc(Cl)cc2)cc1)C(=O)O 49792895 ZYVJLSOPEYAJSE-WHEOYJBGSA-N 498.879 6.272 10 1 JKCF O=C(c1cc(-c2ccc(Cl)cc2)cs1)N1N=C(c2cccnc2)C[C@@H]1c1ccccc1O 71281427 ATAUOOPVMMPBEK-JOCHJYFZSA-N 459.958 6.161 10 1 JKCF O=C1NC(=S)S/C1=C\c1ccc(Sc2ccc(OC(F)(F)F)cc2)c([N+](=O)[O-])c1 96174918 PEAUMQWMZVCCHH-ZSOIEALJSA-N 458.464 5.133 10 1 JKCF CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)C[C@H](F)[C@]12O[C@]1(C)C(=O)c1ccccc1C2=O 253635254 WTGQWLUSXMCIFY-PJORCHKVSA-N 486.712 8.397 10 1 JKCF Cc1c(N=N/C(C(=O)Nc2ccccc2)=C(/O)c2ccccc2)c(=O)n(-c2ccccc2)n1C 253961051 NIWMJYYSHXSQLW-JQMUQKTGSA-N 453.502 5.134 10 1 JKCF COC(=O)c1ccc(Oc2ccc3[nH]c(-c4ccc(N=Nc5ccc(N(C)C)cc5)cc4)nc3c2)cc1 587195417 KCJIAEFLYRULSR-UHFFFAOYSA-N 491.551 7.290 10 1 JKCF CCOc1cc(Br)cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1O 587680254 ONBYLSRXUVQKAH-XYZCENFISA-N 459.153 5.079 10 1 JKCF COc1cccc([C@H]2CC(c3ccc4ccccc4c3O)=NN2C(=S)Nc2ccccc2OC)c1 1857564856 HTDALQGAYFHBCN-RUZDIDTESA-N 483.593 6.111 10 1 JKCF CCN(CC)c1ccc([C@@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(=O)C(C)C)cc1 103523684 SMVAKRSQVCNKAG-HHHXNRCGSA-N 459.634 6.981 10 1 JKCF O=C1c2ccccc2C(=O)c2c1ccc1nc(-c3cc(F)ccc3-n3cnc4ccccc43)[nH]c21 587157659 BBACBARYPOJKHN-UHFFFAOYSA-N 458.452 5.483 10 1 JKCF Cc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)n1-c1cc(Cl)cc(Cl)c1 587544426 DOVFPZDOIKSYPC-ZEQKJWHPSA-N 480.347 6.809 10 1 JKCF CC(C)Cn1c2ccc(C(=O)c3ccoc3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3 29125578 UZJOKMBHGDSKOM-UHFFFAOYSA-N 478.552 5.017 10 1 JKCF O=[N+]([O-])c1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1/N=N/c1c(O)[nH]c2ccccc12 101922762 BBQPETWQPNIQGN-WCWDXBQESA-N 471.882 5.651 10 1 JKCF Cc1cc(S[C@@H]2C(=O)C[C@](CCc3ccc(N)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1N 169716007 NHGMSICQTDSAPT-SHQCIBLASA-N 468.663 5.461 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(O)c(CN3CCCCCC3)c2)N1 587766481 NLCIOSSYJITEDY-UPCLLVRISA-N 461.419 5.468 10 1 JKCF O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccccc2Cc2ccccc2)SC1=S 96929831 ZJOQVPKNSKUCPA-IWQUUTMOSA-N 459.592 5.175 10 1 JKCF O=C1c2ccccc2-c2cc(-c3ccc4c(c3)[C@H]3C=CC[C@H]3[C@@H](C(=O)O)N4)nc3ccc(O)c1c23 586989346 FSSUUSUKGPKEFL-PGXXRXHMSA-N 460.489 5.357 10 1 JKCF FC(F)(F)Oc1cc(Br)c2[nH]c([C@H]3Nc4ccc(Cl)cc4[C@H]4C=CC[C@H]43)nc2c1 587078142 IQUSJAOOIBJWPY-JKDFXYPNSA-N 484.703 6.704 10 1 JKCF CC(=O)N1CCN(Cc2cc(Cl)cc(-c3cc4c5c(cccc5n3)C(=O)c3ccccc3-4)c2O)CC1 587104981 ZWPLIYSCEIICKV-UHFFFAOYSA-N 497.982 5.136 10 1 JKCF CCOc1ccc(-n2c(C)cc([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c2C)cc1 587749764 FHBQCGWPTGENSF-BSEYFRJRSA-N 457.387 6.018 10 1 JKCF Cc1ccc(Cn2c(C)c([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c3ccccc32)cc1 587758761 YDJMHNOGOUULIE-CRYYWNKWSA-N 477.421 6.832 10 1 JKCF Cc1cc(-c2csc(C3CCN(C(=O)OC(C)(C)C)CC3)n2)c(C)n1-c1ccccc1F 587922259 MRVQKTGDWAAKKR-UHFFFAOYSA-N 455.599 6.471 10 1 JKCF O=C([C@@H]1Cc2ccccc2[C@@](COc2ccc3ccccc3c2)(c2ccc(O)cc2O)N1)C(F)(F)F 962767531 PKDQBNUCVFESHB-IGKIAQTJSA-N 493.481 5.219 10 1 JKCF CC1CCN(c2ccc([C@@]3(C)NCCc4c3[nH]c3ccc(OCc5ccccc5)cc43)cc2)CC1 963816995 JAGWDPQEZVAGIH-WJOKGBTCSA-N 465.641 6.392 10 1 JKCF CCc1ccc(COc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)cc1 13782246 ZWXJREAJFOWGEZ-LJAQVGFWSA-N 479.576 6.167 10 1 JKCF COc1cccc(CN2CCC[C@H](c3nc(-c4ccncc4)ncc3-c3ccccc3)C2)c1O 20598461 KIPQVXSHESCJAB-QFIPXVFZSA-N 452.558 5.299 10 1 JKCF C/C(=C\[C@H](O)[C@]12O[C@@]1(C)C(=O)c1ccccc1C2=O)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C 40662241 ZOTFPQWWPINASM-WTHKDHNBSA-N 482.705 7.340 10 1 JKCF CCCCC[C@H](O)C[C@@H](CCc1cc(CN2CCCC2=O)c(O)c(OC2CCCC2)c1)OC(C)=O 85627627 XLUUSWCDRNBSFS-UKILVPOCSA-N 489.653 5.032 10 1 JKCF biogenic,in-vitro CC1=NN(c2ccccc2Cl)C(=O)[C@@H]1/N=N/c1n[nH]c2nc3cc4ccccc4cc3cc12 103271837 CCDIXIVNIVLBFQ-HUSGHGGNSA-N 453.893 5.793 10 1 JKCF O=C1c2ccccc2C(=O)c2c1ccc1[nH]c(-c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)nc21 587272917 XVRJUGUUZBLIPN-UHFFFAOYSA-N 461.433 5.706 10 1 JKCF C[C@@]1(c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](C(=O)O)N3)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587349714 QLDYFEKTOPNLND-JKRAAUOUSA-N 485.511 5.344 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cc(Cl)cc(Br)c2O)N1 587676649 HYTXBUFXRDDSKQ-WNWIJWBNSA-N 463.572 5.507 10 1 JKCF O=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1CC1CCN(Cc2ccc(F)cc2)CC1 587946979 PCKNWQYWKVAWRN-UHFFFAOYSA-N 454.973 5.877 10 1 JKCF CCCCCc1cc([C@@H]2CC[C@@H]3[C@H](O)C[C@H](c4cc(O)c(O)c(OC)c4)O[C@@H]3C2)ccc1O 2356538498 GDWFCGRMBXPDDP-XGYAQCBKSA-N 456.579 5.320 10 1 JKCF COC(=O)c1c(O)c(O)c(CC=C(C)CCC=C(C)C)c2oc3c(c12)COc1cc(O)ccc1-3 2356760174 HEOXCFPTWPWVSG-UHFFFAOYSA-N 464.514 6.131 10 1 JKCF CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@H](C)C[C@H](O)[C@]12O[C@@]1(C)C(=O)c1ccccc1C2=O 40843931 DWBWYJKWTPYBQJ-NWAOTRDCSA-N 484.721 7.420 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3c(Cl)c(Br)cnc3[nH]1)[C@H]1CC=C[C@@H]21 587272382 RUEBXQOEHADNQU-GDLVEWKHSA-N 460.719 5.417 10 1 JKCF CC[C@@]1(c2cc(Br)cc([N+](=O)[O-])c2O)N[C@@H](C)Cc2cc(Br)c(F)cc21 587679227 MSPADGCSLPZICQ-NIVTXAMTSA-N 488.151 5.152 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)c2ccc(F)cc2)(c2ccccc2O)N1 587729036 GIPMZHBYDYDNFS-LFPIHBKWSA-N 472.329 5.484 10 1 JKCF Cc1ccc(O)c([C@]2(CC(=O)c3cccc(F)c3)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587733860 SQVAITHVHYXWCF-MQNRADLISA-N 486.356 5.792 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](/C=C/c2ccccc2)(c2ccc(O)c(O)c2O)N1 587822000 KZGLQWCVCMCYGT-BSVJMWMDSA-N 470.338 5.196 10 1 JKCF Cc1ccc2c(c1)Oc1cc(O)cc(O)c1[C@]21N[C@H](C)Cc2ccc(F)c(Br)c21 587837588 IXFXCIOOCDZFJY-SPSFWMDKSA-N 456.311 5.240 10 1 JKCF CCCN1[C@@H](C)Cc2ccccc2[C@@]12CC(C)(C)Cc1c2cc(C)n1-c1ccc(C(=O)O)cc1 963237668 YQEUEXLSTGLSMH-WENCNXQZSA-N 456.630 6.357 10 1 JKCF Cc1c(C)n(Cc2cccc(C(F)(F)F)c2)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc12 1857619311 IJRIQTBSVQQWEL-UHFFFAOYSA-N 480.486 5.984 10 1 JKCF CCc1ccccc1COc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1 13782249 HRDDJJMZFWCALX-LJAQVGFWSA-N 479.576 6.167 10 1 JKCF CCOC(=O)Nc1cc(CO)cc(Nc2c3ccccc3nc3c(Br)cccc23)c1 27524487 HBDRQPUBUKXZLI-UHFFFAOYSA-N 466.335 5.955 10 1 JKCF C/C(=C\[C@H](O)[C@]12O[C@@]1(C)C(=O)c1ccccc1C2=O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C 40662232 ZOTFPQWWPINASM-VMWAPBTDSA-N 482.705 7.340 10 1 JKCF Brc1cc2c(cc1[C@@H]1Nc3cc(I)ccc3[C@@H]3C=CC[C@@H]31)OCO2 45253282 HZNVISMFWYWUHD-MJLGCCKJSA-N 496.142 5.609 10 1 JKCF CCCCCn1c(-c2ccc(N3CCCC3)cc2)nc2c(NC[C@@H](C)c3ccccc3)ncnc21 82188058 BGZXVWSFNRGUBA-JOCHJYFZSA-N 468.649 6.499 10 1 JKCF c1nc(NC2CCCCCC2)c2nc(-c3ccc(N4CCCC4)cc3)n(CCN3CCCCC3)c2n1 82189761 ZTJAQLJMUFXNSV-UHFFFAOYSA-N 487.696 5.714 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(Cl)cc2)(c2ccc(O)c(O)c2)N1 587702969 PZJQTDKXKMUWKE-AMXDTQDGSA-N 462.746 5.479 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](/C=C/c2ccc(N(C)C)cc2)(c2ccccc2)N1 587752566 DQTZRESGUOPGLQ-TWRLTBOHSA-N 465.410 6.145 10 1 JKCF Cc1cnc(SC[C@]2(c3cccs3)N[C@H](C)Cc3ccc(F)c(Br)c32)s1 587851197 BHAAUDUKJCBACW-NSPYISDASA-N 469.470 5.985 10 1 JKCF CCCN1[C@H](C)Cc2ccccc2[C@@]12CC(C)(C)Cc1c2cc(C)n1-c1ccc(C(=O)O)cc1 963237665 YQEUEXLSTGLSMH-PRAQEBQASA-N 456.630 6.357 10 1 JKCF CCCCCc1cc(CC[C@@H]2C[C@H](O)[C@H]3C=Cc4c(cc(O)c(O)c4OC)[C@@H]3O2)ccc1O 2356510929 RLIJJISTFZHRBJ-QHTTXXJQSA-N 454.563 5.011 10 1 JKCF CCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1 26840502 FQIDKWRVUMTZJT-UHFFFAOYSA-N 478.574 6.362 10 1 JKCF CN(C)CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1 26843530 WNZLNRMATFVRFS-UHFFFAOYSA-N 493.589 5.123 10 1 JKCF O=C1OC(c2ccc(/N=N/c3ccc(N4CCOCC4)cc3)cc2)=N/C1=C/c1ccc(F)cc1Cl 473156185 SUXMNDSNNYFWIV-ASAJNIQBSA-N 490.922 6.076 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccc(Cl)cc1Oc1cc(O)cc(O)c12 587703402 YGYXWXSCDOXGAD-MLMJSJRWSA-N 476.729 5.585 10 1 JKCF CC(C)=CC[C@@H]1C(=O)c2ccccc2C(=O)[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587822636 LRSBQUUQBPPBTR-IKGLDXFJSA-N 456.355 5.369 10 1 JKCF COc1cc2c(cc1OC)[C@@H](C1=S=C(c3ccc(-c4ccc(C=O)s4)s3)C=C1)N(C)[C@@H](C)C2 962633113 STWKYYZTKFCNCJ-HAWMADMCSA-N 495.691 5.920 10 1 JKCF Oc1ccccc1[C@@H]1CC(c2ccccc2)=NN1c1nc(-c2ccc(Br)cc2)cs1 1857582983 BHSRFQKIXPKIQC-QFIPXVFZSA-N 476.399 6.634 10 1 JKCF COc1cc(C=C2C(=O)N(c3ccc(Cl)cc3)N(c3ccc(Cl)cc3)C2=O)ccc1O 209094103 STKPMGBPASYHFF-UHFFFAOYSA-N 455.297 5.086 10 1 JKCF Cc1cc(-c2csc([C@H]3CN(C(=O)OCc4ccccc4)CCO3)n2)c(C)n1-c1ccccc1F 587922610 REUSRVYLFQQUKO-RUZDIDTESA-N 491.588 6.067 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc([C@@H](C)CNC(=O)c4ccccc4)n3)c2C)c1 587924250 OKNVAIHYFTTZSJ-KRWDZBQOSA-N 461.656 6.473 10 1 JKCF COC(=O)c1ccc2nc(C[C@@H]3C[C@@H](C(C)C)[C@@H](CNCc4ccccc4O)C=C3C)[nH]c2c1 2356286906 SBUMKNRYCRABRJ-ZRBLBEILSA-N 461.606 5.242 10 1 JKCF COc1cccc(CNCCCNc2ccnc3cc(-c4ccc(C(C)(C)C)cc4)ccc23)c1O 72124758 XTLNFYXDQBPBLK-UHFFFAOYSA-N 469.629 6.505 10 1 JKCF O=S(=O)(Nc1cnc2ccccc2c1)c1ccc(NCc2ccc(Br)cc2O)cc1 103268217 HZWOCVNJJLPLBT-UHFFFAOYSA-N 484.375 5.116 10 1 JKCF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(CCCCCCN=[N+]=[N-])[nH]c4c3)cc2)CC1 587259938 JHCMCIVBEZNNEJ-UHFFFAOYSA-N 488.640 5.018 10 1 JKCF CCC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1 1857576936 YSORYXNWPJKELY-UYRXBGFRSA-N 459.458 5.366 10 1 JKCF CCN(CCNC(=N)Nc1ccccc1)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O 45285859 QLVVQHFYCUPFFB-UHFFFAOYSA-N 489.023 5.796 10 1 JKCF Oc1ccc2ccccc2c1[C@H](Nc1nc2ccccc2s1)c1ccc(C(F)(F)F)cc1 169351662 JZGDUTLBLYMDCR-HSZRJFAPSA-N 450.485 7.375 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(Cl)cc2)(c2ccc(O)c(O)c2)N1 587702972 PZJQTDKXKMUWKE-YTEVENLXSA-N 462.746 5.479 10 1 JKCF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(-c3ccccc3C(F)(F)F)c2O)N1 587712678 QGSHQETZXFETNQ-QKVFXAPYSA-N 480.299 6.603 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(-c3ccc(C(F)(F)F)cc3)ccc2O)N1 587716284 UHRFLNHXZZGWPP-AMXDTQDGSA-N 480.299 6.603 10 1 JKCF COc1ccc(C2=C[C@@]3(N[C@@H](C)Cc4ccc(F)c(Br)c43)c3c(O)cc(O)cc3O2)cc1 587837601 JCUVQJKAYQCLQW-CANCMXDXSA-N 498.348 5.219 10 1 JKCF CC[C@H](C)NCc1cc(Nc2ccnc3cc(Cl)ccc23)cc(-c2ccc(Cl)cc2)c1O 28006281 WJXGIFLUCHAHBG-INIZCTEOSA-N 466.412 7.546 10 1 JKCF CC(C)(C)OC(=O)NCCCCCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2 28642475 MKGPVEKZHFOBNH-UHFFFAOYSA-N 460.574 5.688 10 1 JKCF O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccccc2Oc2ccccc2)SC1=S 96923493 MLBXJVUQULRXDG-RAGBYUADSA-N 461.564 5.376 10 1 JKCF C[C@H](/N=N/c1nc2cc(Br)ccc2s1)c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1 169730142 ZNPQTTIJMCTIAW-ATUOHFMOSA-N 490.766 7.515 10 1 JKCF COc1ccc(-c2cc3c(n2-c2cc(OC(C)C)c(Cl)cc2Cl)CC(C)(C)CC3=O)cc1 587943063 KGSUZVCBMDSIKJ-UHFFFAOYSA-N 472.412 7.402 10 1 JKCF COc1ccc2c(c1OC)[C@H](Cc1ccc(O)c(O)c1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962675091 GRAMRXSARFZPTJ-IBGZPJMESA-N 487.474 5.116 10 1 JKCF COc1ccc(OC[C@H]2c3ccc(N(C)C)cc3CCN2C(=O)c2cccc(Cl)c2)cc1 1772598722 YLIHWEXCNJIVPT-VWLOTQADSA-N 450.966 5.233 10 1 JKCF CCn1c(S)nnc1-c1ccc(N/N=N/c2ccc(-c3n[nH]c(=S)n3CC)cc2)cc1 6040686 OSYVDUIEHYXQPQ-UHFFFAOYSA-N 451.585 5.305 10 1 JKCF COc1c(CC=C(C)C)c2c(c3oc(C(C)(C)O)cc13)C(=O)C[C@H](c1ccc(O)c(O)c1)O2 13339987 GNUVMQAGBJMMEC-HXUWFJFHSA-N 452.503 5.295 10 1 JKCF biogenic O=C(/N=N/c1c(O)[nH]c2ccc([N+](=O)[O-])cc12)c1cc(-c2ccccc2Cl)nc2ccccc12 101742848 LURWMMNYAXSHCC-ZQHSETAFSA-N 471.860 6.574 10 1 JKCF CC(=O)c1c(-c2ccccc2)c(-c2ccccc2)n(CCCCCCNC(=O)Oc2ccccc2)c1C 473119775 BPXCDAIZFPMJOA-UHFFFAOYSA-N 494.635 7.682 10 1 JKCF Nc1ccc(Oc2ccc3nc(-c4cc(-c5ccccc5)nc5c(Cl)cccc45)[nH]c3c2)cc1 587082026 DLLBQTKIMBBDNT-UHFFFAOYSA-N 462.940 7.473 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](/C=C/c2ccc(Cl)cc2)(c2ccc(N(C)C)cc2)N1 587700900 UBTHWQDXGKFICT-GBXMMOBGSA-N 499.855 6.799 10 1 JKCF CC(C)=CC=C[C@@]1(C)C=Cc2c(c(O)c3cccc4oc5c(c2c43)C(=O)c2ccccc2C5=O)O1 2356776083 DEFXJZXPBJWDLU-PMERELPUSA-N 462.501 6.754 10 1 JKCF CCn1c(/C=C/C=C2/N(C)c3ccccc3C2(C)C)[n+](CC)c2nc3cc(Cl)c(Cl)cc3nc21 13822021 MVQTYQWVIARCJK-UHFFFAOYSA-N 493.462 6.543 10 1 JKCF CC(C)c1ccc2[nH]c(O)c(N=NC(=O)c3cccc(S(=O)(=O)Nc4ccc(Cl)cc4)c3)c2c1 253951924 PIXHKFNVBYMRQV-UHFFFAOYSA-N 496.976 6.375 10 1 JKCF Cc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1ccc(Br)cc1 587677156 HBLQUBZGCJWVDI-VERVWZFWSA-N 492.230 6.382 10 1 JKCF COc1cc2c([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c(C)n(C)c2cc1Br 587681049 JAQKIJUOQUSWFG-UZJPJQLHSA-N 496.218 5.783 10 1 JKCF Cc1cc(O)c([C@]2(c3ccccc3)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1Cl 587691109 BYOPNZQYKPLKGT-FATZIPQQSA-N 460.774 6.082 10 1 JKCF Cc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1ccc2c(c1)OCCO2 587750883 KDHVSDAYTNGFSL-OZAJXLCCSA-N 471.370 5.391 10 1 JKCF Cc1ccc(COc2ccc([C@]3(C)N[C@H](C)Cc4cc(Br)c(F)cc43)c(O)c2)cc1 587800018 DPJJMOMQZREYLR-CPJLOUKISA-N 470.382 5.979 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@@H](c3ccccc3)Oc3cc(O)cc(O)c32)N1 587851024 UJVDOAPCCVQWOL-HSJHCEBHSA-N 470.338 5.301 10 1 JKCF Cc1cc2c(n1-c1ccc(Cl)c([N+](=O)[O-])c1)C[C@@H](C)C[C@@]21NCCc2ccc(C(=O)N(C)C)cc21 962930530 LTIQICCVOXKSGB-JWIGPWBQSA-N 493.007 5.021 10 1 JKCF Cc1cc2c(n1-c1cc(F)cc(F)c1)CC(C)(C)C[C@@]21c2c(F)cccc2C[C@H]2CCCN21 963112415 SNSOWIHCUKYYKZ-PIKZIKFNSA-N 450.548 6.440 10 1 JKCF Oc1cc(O)cc(C=Cc2ccc3c(c2)O[C@@H]2c4ccc(O)c(O)c4-c4c(O)cc(O)cc4[C@H]2O3)c1 2356652656 LASDCZDMXGLPGW-VSGBNLITSA-N 484.460 5.325 10 1 JKCF COc1cc(-c2ccc(C)n2-c2ccc(-c3nc4ccc(F)cc4s3)cc2)cc(OC)c1OC 96933007 SUAMHPVXFUCAKX-UHFFFAOYSA-N 474.557 6.894 10 1 JKCF Oc1ccc2ccccc2c1[C@@H](Nc1nc2c(Cl)cccc2s1)c1ccc(Cl)c(Cl)c1 169351647 ZHKFSGHSVIGTLV-QFIPXVFZSA-N 485.823 8.317 10 1 JKCF O=C1c2ccc(O)cc2O[C@@]2(c3ccccc3CSc3ccccc32)[C@H]1c1ccc(F)cc1 587371387 DFHPROXLNAHJJH-XTEPFMGCSA-N 454.522 6.440 10 1 JKCF Cc1c([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc2n1Cc1ccccc1Cl 587550568 XPUTUHGUPNEOAL-BHBYDHKZSA-N 495.962 7.060 10 1 JKCF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@H](c2cc(Br)cc(Cl)c2O)N1 963186968 LQIKLQKLWDFYJM-RISCZKNCSA-N 485.083 5.169 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@](/C=C/c2ccc(Cl)cc2)(c2ccc(N(C)C)cc2)N1 587700904 UBTHWQDXGKFICT-LVUJMWSFSA-N 499.855 6.799 10 1 JKCF Nc1ccc(CNC(=O)c2ccccc2Nc2ccc3c(/C=C/c4ccccn4)[nH]nc3c2)cc1 1772577261 JHBZFJFZVHAJKI-FYWRMAATSA-N 460.541 5.384 10 1 JKCF CN1c2ccccc2C(c2c3nc4ccccc4c-3n(C)c3ccccc23)=C2N=C3CC=CC[C@H]3[C@H]21 2356332620 HIBJIVLEHDIYPE-QTYPKTMWSA-N 466.588 6.830 10 1 JKCF COc1c(O)c(O)cc(Oc2c(C)c(C)c(Oc3c(C)cccc3Cl)c(C)c2Cl)c1Cl 2356603990 NEHFAEVGPMAOKI-UHFFFAOYSA-N 483.775 7.885 10 1 JKCF CC(C)CC(=O)O[C@H]1[C@@H](N2CCCCC2)c2c(ccc(/C=C\C(=O)N3CCCCC3)c2O)OC1(C)C 33246151 IVCDQEWYXBNGOX-DCHBGAPASA-N 498.664 5.074 10 1 JKCF CCCCNS(=O)(=O)c1ccc2nc(-c3ccc(N=Nc4ccc(N(C)C)cc4)cc3)[nH]c2c1 587194767 AXKHFFKLAKRFDB-UHFFFAOYSA-N 476.606 5.790 10 1 JKCF C[C@]1(c2ccc(O)c(CN3CCCCCC3)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587598705 YGMRAGGHQONHRU-LBNVMWSVSA-N 459.542 5.351 10 1 JKCF Cc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1ccc(Br)cc1 587677155 HBLQUBZGCJWVDI-IPQOISQHSA-N 492.230 6.382 10 1 JKCF COc1ccc(-c2cc3c(n2-c2cccc(-c4cccc(OC)c4)c2)CC(C)(C)CC3=O)cc1 587927823 YXCGONVMSCEPOM-UHFFFAOYSA-N 451.566 6.984 10 1 JKCF O=C([C@@H]1Cc2ccccc2[C@H](c2ccc(N3CCCCC3)c(Br)c2)N1)C(F)(F)F 962760519 FTAAMMFOCJSYOY-ICSRJNTNSA-N 467.329 5.175 10 1 JKCF CCc1cccc2c(NCCCCNc3c4ccccc4nc4c(CC)cccc34)c3ccccc3nc12 31740184 DWJKEXLHJVQXOI-UHFFFAOYSA-N 498.674 8.518 10 1 JKCF Cc1c(O)c(O)cc2c1[C@H]([C@H](C)O)C=C1[C@@]3(C)CC[C@@]4(C)CC[C@@](C)(C(=O)O)C[C@H]4[C@]3(C)CC[C@]12C 36465751 UZTWKCSXTUDYPH-NSBQXUMGSA-N 496.688 6.566 10 1 JKCF CCCCCn1c(-c2ccc(N3CCCC3)cc2)nc2c(NCCc3ccccc3F)ncnc21 82180703 BXQBHRACXPPEHE-UHFFFAOYSA-N 472.612 6.077 10 1 JKCF CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)/C=C/[C@@]12O[C@]1(C)C(=O)c1ccccc1C2=O 253636228 WKVUPNLGKXBMIS-JEGOTDAGSA-N 466.706 8.225 10 1 JKCF COc1ccc(-c2nnc(-c3ccc4nc([C@H]5Nc6ccc(Cl)cc6[C@H]6C=CC[C@H]65)[nH]c4c3)o2)cc1 587077987 DNSYBPBZBFZAQU-DFIYOIEZSA-N 495.970 6.768 10 1 JKCF CC(=O)N[C@@](C)(c1cccc(C(F)(F)F)c1)c1nc2ccc(Oc3ccc(N)cc3)cc2[nH]1 587112355 IUTMAAWLOJTARL-QHCPKHFHSA-N 454.452 5.356 10 1 JKCF CCCc1c(O)ccc2c1O[C@]1(CC[C@H]3[C@@H]4CC[C@@H]5C(=O)C(=O)CC[C@]5(C)[C@H]4CC[C@@]31C)CC2=O 587480426 KDUITJAULHLKPW-VBLIJATNSA-N 478.629 5.840 10 1 JKCF Cc1cc(C(=O)O)ccc1-n1c(C)cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1C 587749252 DATNLVHZHDAFRT-JCQPUDPBSA-N 471.370 5.626 10 1 JKCF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@]2(C=C(c3ccc(O)c(O)c3)Oc3c2ccc2ccccc32)N1 962947723 OHCCCBJABJDKOK-QJWGWKRISA-N 474.560 6.334 10 1 JKCF COc1cc(/C=C/c2ccccc2O)c2c(c1)O[C@H](c1cc(O)c(O)c(OC)c1)[C@H]2c1ccccc1 14653798 DHSYWCGWVLXVOY-DNTBLHPTSA-N 482.532 6.257 10 1 JKCF CN(C)c1ccc(CN2CCC(NC(=O)c3ccc(-c4cccc(C(F)(F)F)c4)s3)CC2)cc1 45189292 KERSMJAUCPOILR-UHFFFAOYSA-N 487.591 5.894 10 1 JKCF Cc1cc(C)c(O)c(C2=NN(C(=S)Nc3ccccc3)[C@H](c3ccc(N4CCOCC4)cc3)C2)c1 49034863 NJANOAUTZOHVOC-SANMLTNESA-N 486.641 5.394 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cc(Br)c(C)c(C)c3[nH]1)[C@@H]1CC=C[C@H]21 587271912 LHRLEGGPYDNCHE-ZSDSOXJFSA-N 453.340 5.985 10 1 JKCF O=C(C(=O)[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1)c1ccccc1 587348673 ALYAXLZTYLWVRV-VAVYLYDRSA-N 466.464 5.238 10 1 JKCF Cc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1ccc(F)c(F)c1F 587719846 MAWHPSNZNWKARP-MLMJSJRWSA-N 467.304 6.037 10 1 JKCF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)([C@@H](O)c2ccc(N(C)C)cc2)N1 587754519 KERNPVRYGLJVQF-VFRFXQOFSA-N 469.398 5.166 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(C34CC5CC(CC(C5)C3)C4)ccc2O)N1 587822660 QCOLCEBFTBELNS-MEAVXBFBSA-N 470.426 6.385 10 1 JKCF COc1ccc(C2=C[C@@]3(N[C@H](C)Cc4ccc(F)c(Br)c43)c3c(O)cc(O)cc3O2)cc1 587837602 JCUVQJKAYQCLQW-SHZVTRLKSA-N 498.348 5.219 10 1 JKCF COc1cc(C=Cc2ccccc2)c2c(c1)O[C@@H](c1cc(O)c(O)c(OC)c1)[C@H]2c1ccccc1O 2356725894 BSHPAMABILZPEW-JDXGNMNLSA-N 482.532 6.257 10 1 JKCF CCCCC[C@@]1(c2c(O)cc(OC)c(Cl)c2O)N[C@@H](C)Cc2cc(Br)c(F)cc21 587690953 AGEIOABBNJDYHQ-AMXDTQDGSA-N 486.809 6.020 10 1 JKCF COc1ccc(N2CN3C(=C(O)[C@H]2c2cccc(Br)c2)Nc2ccccc23)cc1 169331815 MWNMYEXJJAABFU-OAQYLSRUSA-N 450.336 5.636 10 1 JKCF O=C1c2ccccc2C(=O)c2c1ccc1nc(/C=C(/CCc3ccc(Cl)cc3)c3ccccc3)[nH]c21 587074171 UETQGZXRWZLZKC-UZYVYHOESA-N 488.974 7.165 10 1 JKCF CCN(Cc1ccccc1)c1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587744103 YUIYWJAAHSBJQF-CRICUBBOSA-N 453.399 6.238 10 1 JKCF CC(C)=CCc1c(O)cc(/C=C/c2cc(O)c(O)c(C/C=C(\C)CC[C@@H](O)C(C)(C)O)c2)cc1O 1857747922 VYHNYBOVGSSVMH-YJDPFVQESA-N 482.617 5.589 10 1 JKCF CC[N+]1=C(C=C2Sc3c(F)cccc3N2C)S/C(=C\C=C2/Sc3ccccc3N2C)C1=O 1911577197 LHRFQXZAVVLUPM-YXZJEIOKSA-N 482.651 5.881 10 1 JKCF CCCCCC(=O)N(c1ccc(Nc2c3ccccc3nc3cc(N)ccc23)cc1)S(C)(=O)=O 26836716 XBHBLRAKSJVXGJ-UHFFFAOYSA-N 476.602 5.587 10 1 JKCF Cc1ccc([C@H](NC(=O)CNc2ccc(Cl)c(C)c2)c2cc(Cl)c3cccnc3c2O)cc1 40900150 ODZADKHTXCMFLS-DEOSSOPVSA-N 480.395 6.182 10 1 JKCF COc1ccc(/C=C2\C(=O)N(c3cccc(Br)c3)N=C2C)cc1OCc1ccc(F)cc1 64512123 LOYNUJBCMHBBJT-UUYOSTAYSA-N 495.348 5.982 10 1 JKCF FC(F)(F)c1cc(Br)cc2nc([C@H]3Nc4ccc(Cl)cc4[C@H]4C=CC[C@H]43)[nH]c12 587078214 LGHNBUBMMKPAQH-JKDFXYPNSA-N 468.704 6.824 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3ccc(C(=O)c4ccccc4)cc3[nH]1)[C@H]1CC=C[C@@H]21 587276130 JMHPQDUUNKGZLM-RNHFSVANSA-N 450.498 5.837 10 1 JKCF O=C(NC12CC3CC(CC(C3)C1)C2)c1c(-c2ccccc2)oc2ccc(O)c(CN3CCCCC3)c12 1772570728 DTFWYGIHXRQVIF-UHFFFAOYSA-N 484.640 6.490 10 1 JKCF CC[n+]1c(-c2ccccc2)c2cc(/N=N/Nc3ccc(C(=N)N)cc3)ccc2c2ccc(N)cc21 31554335 YGSCJFFWBAJOOK-UHFFFAOYSA-O 460.565 5.944 10 1 JKCF c1ccc(OCCCCCNc2ccnc3ccccc23)c(Nc2c3ccccc3nc3ccccc23)c1 32130657 IHYMNRRYGDCDCR-UHFFFAOYSA-N 498.630 8.341 10 1 JKCF CC1=NN(c2ccccc2)C(=O)[C@H]1/N=N/c1ccc(S(=O)(=O)Nc2scc(C)c2C)cc1 100790082 DKUQAKGWVGGSBA-TWMRLEJJSA-N 467.576 5.041 10 1 JKCF O=C1c2ccc(O)cc2O[C@]2(C=C(c3ccccc3)Oc3c2ccc(O)c3O)[C@H]1c1ccc(F)cc1 587355950 HJEPDVRDBUQAAI-SVEHJYQDSA-N 482.463 5.630 10 1 JKCF COc1cc2c3c(c1)O[C@]1(CCCc4c1cc(C)n4-c1cccc(C(F)(F)F)c1)[C@@H](C2)C3=O 587420406 GGCXHAOIJTYBSC-CPJSRVTESA-N 453.460 5.792 10 1 JKCF Cc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1ccccc1Br 587676619 FRBWBDDTSNEHIF-YTEVENLXSA-N 492.230 6.382 10 1 JKCF CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3c(OC)cccc23)c(OC)c1 26848456 GFCNNYCFAOYFRT-UHFFFAOYSA-N 465.575 5.691 10 1 JKCF Oc1cc2c3c(c4cc(O)cc5c4c(c3c1)[C@@H](c1ccc(O)c(O)c1)O5)[C@@H](c1ccc(O)c(O)c1)O2 45339846 GALBTJBRHHLUOS-VSGBNLITSA-N 482.444 5.190 10 1 JKCF biogenic O=C1c2ccccc2C(=O)c2c1ccc1nc([C@@H]3C[C@H]4CCCC[C@@H]4N3C(=O)Cc3ccsc3)[nH]c21 587026095 KDERIHLUCCSBDA-VSDWSMLSSA-N 495.604 5.475 10 1 JKCF Cc1c(F)cccc1-c1cc(-c2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)cc([N+](=O)[O-])c1 587136812 NPJZDHAQOMVDOO-UHFFFAOYSA-N 477.451 6.028 10 1 JKCF COCCOc1ccc(-c2nc(-c3cc(C)n(-c4cccc(SC)c4)c3C)cs2)cc1 587924056 AZLVOWLMXIPVJI-UHFFFAOYSA-N 450.629 6.632 10 1 JKCF C[C@@H](c1ccc(O)cc1)[C@]1(c2ccc(O)cc2O)NC2(CC2)Cc2ccc(Br)cc21 961615325 OPZJDGXZLRRWFW-ODCWNRFASA-N 466.375 5.292 10 1 JKCF CC(=O)N[C@@H](C)c1ccc(O[C@H]2CCN(c3ccc(OCC4(C(F)(F)F)CC4)cc3)C2)cc1 1772608310 FTUHTBWNVLIBBH-SBUREZEXSA-N 462.512 5.263 10 1 JKCF O=C(/N=N\c1c(O)[nH]c2ccc(Br)cc12)c1cc(-c2cccc3ccccc23)[nH]n1 102441726 KICCTNVHWVLFLA-DQSJHHFOSA-N 460.291 6.103 10 1 JKCF CC(C)Nc1ccc(NC(C)C)c2c1C(=O)c1ccccc1[C@]21c2ccsc2CCN1C(N)=O 962714054 QQHMTAZBKWNPDD-MHZLTWQESA-N 474.630 5.162 10 1 JKCF CC1=CCCC(C)(C)[C@@H]1CC(C[C@]1(O)C(=O)c2cc(O)cc(O)c2C(=O)[C@]1(C)Cl)=C(C)C 2356855008 QYGRDYUHWNHSEG-PBXQCXKZSA-N 460.998 5.705 10 1 JKCF COc1ccc2nc3cc(Cl)ccc3c(NCCCCCCNC(=O)NCc3ccccc3)c2c1 26577967 CPTHCANXNYSVCK-UHFFFAOYSA-N 491.035 6.522 10 1 JKCF CCOC(=O)c1cnc2c(c(C)nn2-c2ccccc2)c1Nc1ccc(O)c(CN(CC)CC)c1 28461365 NFQXLMGYJDIOMQ-UHFFFAOYSA-N 473.577 5.197 10 1 JKCF Fc1ccc(CCNc2ncnc3c2nc(-c2ccc(N4CCCC4)cc2)n3C[C@@H]2CCCO2)cc1 82187199 MYEVJPVNZQWSLI-DEOSSOPVSA-N 486.595 5.066 10 1 JKCF Cc1ccc([C@]2(c3ccccc3Cl)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(O)c1 587695528 KEAYKEQNLAUPJQ-PSLXWICFSA-N 460.774 6.082 10 1 JKCF CC(=O)Nc1ccc(-n2c(C)cc([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c2C)cc1 587753647 WBYFRBLEVDDJDH-OZAJXLCCSA-N 470.386 5.578 10 1 JKCF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](/C=C\c2ccccc2)(c2ccc(O)c(O)c2O)N1 587819894 CBKTTWCCDAWHLR-HRQROXHSSA-N 470.338 5.196 10 1 JKCF O=C(O)/C=C/c1ccc([C@@H]2c3ccc(O)cc3CCN2c2ccc(OC(F)(F)F)cc2)cc1 653720434 BPWUWLGUMVLXFF-KOGVQQCSSA-N 455.432 5.541 10 1 JKCF CC(=O)Nc1ccc(/C(=C(\CCCO)c2ccccc2)c2ccc(N3CCN(C(C)C)CC3)cc2)cc1 1857570426 AVAMRXOCSFGWLO-MVJHLKBCSA-N 497.683 5.907 10 1 JKCF Cc1ccc(C(=O)NC2=NC(=O)/C(=C/c3ccc(-c4ccc(-c5csnn5)cc4)o3)S2)cc1 28888625 PVNSYGHWTBVROS-MTJSOVHGSA-N 472.551 5.174 10 1 JKCF O=C1C(=Cc2ccc(Br)cc2)C(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1 209094056 JCFPGTYODUVWNE-UHFFFAOYSA-N 488.168 6.134 10 1 JKCF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cc(Br)cc(Cl)c3[nH]1)[C@H]1CC=C[C@@H]21 587272537 URNCIWWBWPJGKV-VBHSOAQHSA-N 459.731 6.022 10 1 JKCF CC1(C)CCC[C@]2(C)c3cc(O)c(O)cc3[C@]3(C[C@@H]12)Oc1ccccc1C(=O)[C@H]3C(=O)c1ccco1 587613279 XXDSIVTUSMPVGT-ABCBPOOCSA-N 486.564 6.148 10 1 JKCF Cc1c([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccc2n1Cc1ccc(Cl)cc1 587694344 GOVMOYAHBLMURJ-QWXGXRTQSA-N 497.839 7.177 10 1 JKCF Cc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1ccc(F)c(F)c1F 587717643 GKQASINELKFHDO-MGUXCZDKSA-N 467.304 6.037 10 1 JKCF COC(=O)c1cccc(-n2c(C)cc([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c2C)c1 587751738 OHIGFHTVLIWUDB-NPMABZOXSA-N 471.370 5.406 10 1 JKCF CSc1cccc(-n2c(C)cc(-c3csc(COc4ccc(OC(F)(F)F)cc4)n3)c2C)c1 587924387 WDCUHPREXNDLKC-UHFFFAOYSA-N 490.572 7.417 10 1 JKCF COc1cc(NP(=O)(OC)OC)ccc1Nc1c2ccccc2nc2c(OC)cccc12 25999408 SLTJHYJAKQLDRW-UHFFFAOYSA-N 453.435 5.962 10 1 JKCF CN(C)c1ccc([C@H]2SCC(=O)N2c2nnc(Cn3c4ccccc4c4ccccc43)o2)cc1 53243916 SANXNKXTOZVXEQ-RUZDIDTESA-N 469.570 5.070 10 1 JKCF Cc1ccc([C@@]2(c3ccccc3Cl)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(O)c1 587697712 OWWJIRHIXPABAG-LFVRLGFBSA-N 460.774 6.082 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(Cl)cc2)(c2cc(F)ccc2O)N1 587732957 PAHWYBCLJAUWOW-YTEVENLXSA-N 464.737 5.912 10 1 JKCF Cc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1ccc(C(C)C)cc1 587751639 NGYFXERYXUNOOY-SGANQWHYSA-N 455.415 6.743 10 1 JKCF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@@H](c3ccc(O)cc3)Oc3cc(O)cc(O)c32)N1 587850876 TXYMMWOGWSARSK-RCRWHXNUSA-N 486.337 5.007 10 1 JKCF COc1ccc([C@H]2COc3c(C/C=C(/C)CCC=C(C)C)c(O)cc(O)c3C2=O)c(O)c1O 1772637233 HCIXDYPQSRVXAA-CQYSBYMNSA-N 454.519 5.112 10 1 JKCF Cc1cc(S[C@@H]2C(=O)C[C@@](CCc3ccc(N)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO 3827616 YDZPKVMVMXBCHP-NAKRPHOHSA-N 483.674 5.371 10 1 JKCF Oc1cc(O)cc([C@@H]2c3c(cc(O)c4c3ccc3cc(O)c(O)cc34)O[C@H]2c2ccc(O)c(O)c2)c1 13384046 HJVFPIFXFXQWKU-NAKRPHOHSA-N 484.460 5.198 10 1 JKCF biogenic,in-vitro Oc1c(CN2CCCC2)cc(Nc2c3ccccc3nc3cc(Cl)ccc23)cc1CN1CCCC1 40391442 KQNOQWXDKKMFDD-UHFFFAOYSA-N 487.047 6.682 10 1 JKCF COc1cc2c3c(c1)O[C@H](C1=S=C(c4ccc(-c5ccc(C=O)s5)s4)C=C1)[C@@H](C2)C3=O 587451385 OAACFHXMWYVPHZ-OWJWWREXSA-N 464.589 5.110 10 1 JKCF