smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O/C(=C(/C(=S)NCc1cccc(C(F)(F)F)c1)[n+]1cccc(O)c1)c1ccc(Cl)c(Cl)c1 726570037 IFUQZUCFFLNSAT-UHFFFAOYSA-O 500.349 6.006 0 20 KKAD CCC(CC)c1cc[n+](/C(C(=O)c2ccc(N3CCCC3=O)cc2)=C(/S)Nc2ccccc2C)cc1 27092846 QIQYGMHFVHOCMJ-UHFFFAOYSA-O 500.688 6.364 0 20 KKAD O=P1(O)Oc2c(-c3c(OC4CCCCC4)ccc4ccccc34)cc3ccccc3c2-c2c(c(-c3c(OC4CCCCC4)ccc4ccccc34)cc3ccccc23)O1 2048541370 GJYIXMMONACLPZ-UHFFFAOYSA-N 796.900 14.595 0 20 KKAD C[C@@H](NC(=S)/C(=C(/O)c1ccc2c(c1)CCCC2)[n+]1cccc(O)c1)c1ccc(Cl)cc1Cl 726571931 ZKONKRAMXWQDQF-MRXNPFEDSA-O 500.471 6.427 0 20 KKAD Cc1sc(NC(=O)c2cc(C3CC3)nc3c2c(C)nn3[C@H]2CCS(=O)(=O)C2)nc1-c1cccc(Cl)c1 514299892 KCRPOOQAYDGCDS-SFHVURJKSA-N 542.086 5.314 0 20 KKAD C[C@@H]1CCCCN1C(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)cc1Cl 614889471 LLFDGNKRTFFALX-LJQANCHMSA-N 500.002 5.855 0 20 KKAD Cc1ccc(NC(=O)c2cccnc2SCc2c(C)noc2C)cc1S(=O)(=O)N1CCCCCC1 514300938 UHFUNTDCBVDQDY-UHFFFAOYSA-N 514.673 5.104 0 20 KKAD C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(=N)n(CCC(=O)N4CCC[C@@H](n5nc(-c6ccc(Oc7ccccc7)cc6)c6c(N)ncnc65)C4)cnc32)C1 1848439993 BDBRPLQKDJWEDP-LQFQNGICSA-N 881.014 7.956 0 20 KKAD in-vitro CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)C=C(C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)C=CC=CC=C(C)[C@@H](O)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1OCCO 2037626982 IENBGEQGDJTPQU-YTQHRTOUSA-N 944.213 5.543 0 20 KKAD c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)cc3)cc2)cc1 168776826 LCPYTQFVQRPZCV-UHFFFAOYSA-N 638.814 13.255 0 20 KKAD O=S(=O)(O)c1ccc(-c2cc(-c3ccc(S(=O)(=O)O)cc3)c(-c3ccc(S(=O)(=O)O)cc3)cc2-c2ccc(S(=O)(=O)O)cc2)cc1 1975719708 WSGVFBIGKPEARC-UHFFFAOYSA-N 702.762 5.341 0 20 KKAD CC1(C)C(/C=C/C=C/C=C/C=C2/N(CCCCCC(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)=[N+](CCCCCC(=O)O)c2ccc(S(=O)(=O)O)cc21 201994099 WNPLWUIIOZBFJJ-UHFFFAOYSA-O 769.959 7.197 0 20 KKAD CCOC(=O)c1c(NC(=O)CSc2nnc3n2CCCCC3)sc(C(=O)Nc2ccc(C)cc2C)c1C 514292951 QGJKWUXSPIGXOE-UHFFFAOYSA-N 541.699 5.151 0 20 KKAD COc1cc(-c2nnc(S[C@@H](C)C(=O)c3ccc(NS(C)(=O)=O)cc3)n2C2CCCCC2)cc(OC)c1OC 514381668 NIYGSOWTUQWVQQ-KRWDZBQOSA-N 574.725 5.211 0 20 KKAD CC(C)(C)C(=O)Nc1ccc(C(=O)/C(=C(/S)Nc2cccc(C(F)(F)F)c2)[n+]2ccccc2)cc1 27078089 BUSXATHSTFRMTC-UHFFFAOYSA-O 500.566 6.028 0 20 KKAD CCCCCCCCCCCCCCCCCCCCCC[C@H](CCCCCCCCCCCCCCCCCCCC)C(=O)O 145443816 NWUWGLJWZXFEFT-QLKFWGTOSA-N 649.186 16.331 0 20 KKAD CC[C@@H](c1nnc(S[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)n1CCN1CCOCC1)N(C)C 514375914 WRFGBOQBLORXAW-ZEQRLZLVSA-N 576.689 5.114 0 20 KKAD Cc1c(NC(=O)CSc2ccccc2C(=O)N[C@@H]2CC[C@H]3CCCC[C@@H]3C2)c(=O)n(-c2ccccc2)n1C 514388365 RXYGSXDYXHFKRS-DNVJHFABSA-N 532.710 5.304 0 20 KKAD CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 575629434 DJXCWKRDTOZKCV-KYJUHHDHSA-N 696.842 5.853 0 20 KKAD O/C(=C(/C(=S)NCCc1ccc(Cl)cc1Cl)[n+]1cccc(O)c1)c1ccc2c(c1)CCCC2 726573373 YRJNOQQSMDEHOT-UHFFFAOYSA-O 500.471 5.909 0 20 KKAD CCc1c(/C(O)=C(/C(=S)Nc2ccc(OC(F)F)cc2)[n+]2ccccc2CC)[nH]c(C)c1C(C)=O 920393683 YPNKOSBYDWCHOC-UHFFFAOYSA-O 500.591 5.863 0 20 KKAD CC(C)c1cc(C(C)C)c(-c2ccsc2-c2sccc2-c2c(C(C)C)cc(C(C)C)cc2C(C)C)c(C(C)C)c1 2171559350 AOYNYOXKFLSBPJ-UHFFFAOYSA-N 570.952 13.551 0 20 KKAD CC[C@H](C)c1ccccc1NC(=O)[C@@H](C)Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1Cc1ccco1 514293776 XPFJWIJYNFEXLW-FCHUYYIVSA-N 609.774 5.240 0 20 KKAD CC(C)c1cccc(N/C(S)=C(/C(O)=c2ccc3c(c2)CCC(=O)N=3)[n+]2ccc(C(C)(C)C)cc2)c1 917614634 XVHPTMNERTYJAV-UHFFFAOYSA-O 500.688 5.022 0 20 KKAD O=[PH]1N(CC2(Cc3ccccc3)CCCCC2)[C@@H]2CCCC[C@H]2N1CC1(Cc2ccccc2)CCCCC1 2048556803 QELYKUOFZODFAA-ROJLCIKYSA-N 532.753 8.691 0 20 KKAD CCOC(=O)c1ccc(N/C(S)=C(/C(=O)c2ccc(Cl)s2)[n+]2ccc3c(c2)CCCC3)cc1 24077313 GTDFWMBINHXWOL-UHFFFAOYSA-O 500.065 5.795 0 20 KKAD c1ccc(-c2nc(-c3cc(-c4ccncc4)cc(-c4ccncc4)c3)cc(-c3cc(-c4ccncc4)cc(-c4ccncc4)c3)n2)cc1 218479629 RXVALUXWPWFEMQ-UHFFFAOYSA-N 616.728 9.726 0 20 KKAD Cc1cc(C)cc(-c2ccc3c4c2CC[C@@]42C[C@H](c4cc(C)cc(C)c4)c4cccc(c42)O[P@](=O)(O)O3)c1 1857776853 ZKNMSMHQEMRZSR-YDYNHKSESA-N 522.581 8.227 0 20 KKAD c1cc2ccc1-c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)-c1ccc-2cc1 169543545 BCBQSMROYIVIJC-UHFFFAOYSA-N 684.882 15.003 0 20 KKAD CCOC(=O)C1CCN(C(=O)[C@H](C)Sc2nnc(COc3ccccc3Cl)n2C(CC)CC)CC1 514374499 CTPLHNDIWZOELJ-KRWDZBQOSA-N 523.099 5.154 0 20 KKAD Cc1ccc(C)c(N/C(S)=C(\C(=O)c2ccc(NC(=O)C(C)C)cc2)[n+]2ccc3c(c2)CCCC3)c1 27178011 AMXUBFFXAWWAOF-UHFFFAOYSA-O 500.688 6.115 0 20 KKAD CN(C)C/C=C/C(=O)Nc1cc2c(N(c3ccc(F)c(Cl)c3)[C@H](CC(=O)Nc3cc4c(Nc5ccc(F)c(Cl)c5)ncnc4cc3O[C@H]3CCOC3)CN(C)C)ncnc2cc1O[C@@H]1CCOC1 504147812 GRHQVOFTIOOKMN-GQVMEHJFSA-N 971.894 8.390 0 20 KKAD CCCN(Cc1nc(O)c2ccc(Cl)cc2n1)C(=O)C1CCN(c2ncnc3sc(C)c(C)c23)CC1 514390265 DMRNIYQOLKCNMA-UHFFFAOYSA-N 525.078 5.266 0 20 KKAD CCCC[C@@H](CC)Cn1c2cc(-n3c4ccccc4c4ccccc43)ccc2c2ccc(-n3c4ccccc4c4ccccc43)cc21 2332240755 UKSGTBGSBGTJRP-SSEXGKCCSA-N 609.817 12.205 0 20 KKAD C[C@H](Sc1nnc(COc2ccccc2Cl)n1C)c1nc2scc(-c3ccco3)c2c(=O)[nH]1 18329865 ITKLYJYSTLXIBC-LBPRGKRZSA-N 500.005 5.459 0 20 KKAD Cc1cc(C)c(/C(O)=C(/C(=S)NCc2cccc(C(F)(F)F)c2)n2ccc(=[N+](C)C)cc2)cc1C 726569488 ATGAFDZDWVHANA-UHFFFAOYSA-O 500.610 5.465 0 20 KKAD CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)Nc3c(C)cc(C)cc3Cl)n2[C@@H](C)COC)c1 514374587 WWVSFRGGLJKBSW-IBGZPJMESA-N 580.176 5.184 0 20 KKAD CCC(CC)n1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1ccc(C(=O)N(C)C)cc1 514375746 VFEYUIWZPYVXRQ-UHFFFAOYSA-N 516.067 5.304 0 20 KKAD Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3nnc(SCc4ccc(Cl)cc4)s3)c12 514382912 XWYVFZPBCFLDJC-QGZVFWFLSA-N 575.141 5.026 0 20 KKAD Cc1cc2ccccc2c2c1OP(=O)(NS(=O)(=O)C(F)(F)F)Oc1c(C)cc3ccccc3c1-2 1988187916 KHFZYXOZXIKMMY-UHFFFAOYSA-N 507.426 6.595 0 20 KKAD NS(=O)(=O)c1ccc(Cc2cnc(NC(=O)c3ccc(Oc4cccc(Cl)c4)cc3)s2)cc1 504668015 FEXJFAZACDTQFD-UHFFFAOYSA-N 500.001 5.079 0 20 KKAD O=C(CSc1nnc(COc2ccccc2Cl)n1C1CC1)N1CCC(c2nc3ccccc3s2)CC1 514303396 LUQKVUWQZNPBOF-UHFFFAOYSA-N 540.114 5.953 0 20 KKAD CSc1cc(/C(O)=C(/C(=S)Nc2ccc3ccccc3c2)[n+]2ccc(C)cc2)ccc1NC(C)=O 917610358 JLTYWRCVNHZIAZ-UHFFFAOYSA-O 500.669 6.439 0 20 KKAD CN1CCN(c2ccc(-c3cc4c(N5CCN(C(=O)Nc6ccc(Cl)c(C(F)(F)F)c6)CC5)ncnc4s3)cc2)CC1 2048541341 ZYZUOYYVHYGMDE-UHFFFAOYSA-N 616.113 6.136 0 20 KKAD c1ccc(N(c2ccc(-c3ccc(Nc4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1 166420399 ZBPZUTPSQSBTPK-UHFFFAOYSA-N 512.656 10.873 0 20 KKAD CCOC(=O)c1nc(N(CCc2ccccc2)C(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)sc1C 514385012 WTLNVQCDDRVPHX-UHFFFAOYSA-N 609.692 5.324 0 20 KKAD CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)[C@@H](C)SCc1nc(O)c2c(C)c(C)sc2n1 514390534 NGDNBVPGTHQIPO-CYBMUJFWSA-N 527.499 5.429 0 20 KKAD c1ccc2c(c1)ncn2-c1ccc(C(=C(c2ccc(-n3cnc4ccccc43)cc2)c2ccc(-n3cnc4ccccc43)cc2)c2ccc(-n3cnc4ccccc43)cc2)cc1 2048532797 QPAPAFZVDMZWNG-UHFFFAOYSA-N 796.938 12.050 0 20 KKAD Cc1cccc(C)c1N/C(S)=C(\C(=O)c1ccc(NC(=O)C(C)C)cc1)[n+]1ccc2c(c1)CCCC2 27079698 DDIGNXGMBAXACK-UHFFFAOYSA-O 500.688 6.115 0 20 KKAD CCCOc1ccc(-c2csc(NC(=O)c3cc(C4CC4)nc4c3c(C)nn4[C@@H]3CCS(=O)(=O)C3)n2)cc1 514300312 OJZJHEHGZHYGSU-LJQANCHMSA-N 551.694 5.141 0 20 KKAD CC(=O)N(c1nc(CSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)n2C2CCCC2)cs1)c1c(C)cc(C)cc1Cl 514374722 GRHBUAQUPZVBKT-UHFFFAOYSA-N 687.313 6.785 0 20 KKAD O=Cc1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc(C=O)nc5)cc4)cc(-c4ccc(-c5ccc(C=O)nc5)cc4)c3)cc2)cn1 2048532856 ZAKRXUYLUMQKGR-UHFFFAOYSA-N 621.696 9.311 0 20 KKAD Cc1c(-n2c(SCC(=O)N[C@@H]3CCCC[C@H]3C)nnc2-c2ccccc2Cl)c(=O)n(-c2ccccc2)n1C 514301736 DCKDKXORUMINBL-WZONZLPQSA-N 551.116 5.173 0 20 KKAD Cc1cc(C)cc(NC(=S)/C(=C(/O)c2cccc(N3CCCC3=O)c2)[n+]2ccc(C(C)(C)C)cc2)c1 912806269 KVMMDGGETWTSLV-UHFFFAOYSA-O 500.688 6.339 0 20 KKAD Ic1ccc(-c2ccc(-c3ccc(-c4ccc(I)cc4)cc3)cc2)cc1 97972201 CPORZGXQUSQYOH-UHFFFAOYSA-N 558.200 7.897 0 20 KKAD COc1ccccc1N(C(C)=O)c1nc(CSc2nc3sc4c(c3c(=O)n2C[C@@H]2CCCO2)CCCC4)cs1 514293467 VCNNUDUBBOWWMT-IBGZPJMESA-N 582.773 5.958 0 20 KKAD COc1ccc(NC(=O)[C@H](OC(=O)CSc2ncnc3sccc23)c2ccccc2)cc1Cl 9718905 UEUVWOHDZBAXLB-HXUWFJFHSA-N 500.001 5.369 0 20 KKAD COc1cc(NC(=O)C2CCN(S(=O)(=O)c3c(C)c(C)cc(C)c3C)CC2)c(OC)cc1NC(=O)c1ccccc1 514378246 CODVOSQAEVNOPA-UHFFFAOYSA-N 579.719 5.229 0 20 KKAD CC(C)(C)OC(=O)C[C@H]1C[C@@H]([C@@H]2Cc3c(C4CC4)nc4ccccc4c3-c3ccc(F)cc32)OC(C)(C)O1 2048529081 GGOCDSGMKFPPHB-SGGJORCASA-N 517.641 7.200 0 20 KKAD CC(C)[C@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@@H](O)c1cccc2c1OCO2 407986882 OLVSZADYJVTJMU-XVGJSYJGSA-N 508.636 7.554 0 20 KKAD CCOC(=O)C1CCN(C(=O)[C@@H](C)Sc2nnc(COc3ccc(CC)cc3)n2[C@H](C)c2ccccc2)CC1 514293307 SXRBANMEKNHFRE-FGZHOGPDSA-N 550.725 5.311 0 20 KKAD Cc1cc(NC(=O)c2ccccc2Cl)sc1C(=O)Nc1nc2cc3c(cc2s1)OCCCO3 614532662 BCMIIKJPIWDTNX-UHFFFAOYSA-N 500.001 5.986 0 20 KKAD Cc1cccc(C(=O)Nc2ccccc2C(=O)Nc2cc(-c3nnc4n3CCCCC4)ccc2Cl)c1 819418854 PUWDBJONWOLHHX-UHFFFAOYSA-N 500.002 6.138 0 20 KKAD CCCCCCn1c2cc([Sn](C)(C)C)sc2c2sc([Sn](C)(C)C)cc21 1904270213 CVEUPRDKQZWBGJ-UHFFFAOYSA-N 589.047 6.588 0 20 KKAD C=CC(=O)Nc1cc(Nc2nccc(-c3cn(CC(F)(F)F)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C 2090605938 USOCZVZOXKTJTI-UHFFFAOYSA-N 567.616 5.535 0 20 KKAD O=C(/C(=C(\S)Nc1ccccc1Cl)[n+]1ccc2c(c1)CCCC2)c1cccc(Br)c1 24076468 KYTQDYYVKTVCNF-UHFFFAOYSA-O 500.869 6.320 0 20 KKAD CC1(C)OC(c2cccc3c2oc2c(C4=N[C@@H](c5ccccc5)C(C)(C)O4)cccc23)=N[C@H]1c1ccccc1 211533080 XQPGOERAQCBQHW-KYJUHHDHSA-N 514.625 8.179 0 20 KKAD CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(S(=O)(=O)c2ccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc2)cc1 221337733 BYVDHRISGUVOPW-UHFFFAOYSA-N 773.099 13.904 0 20 KKAD COc1cccc(NCc2nnc(SCC(=O)NCc3ccc(OC(F)F)cc3)n2C2CCCCC2)c1 514390795 CFRYPPBCCAFUPM-UHFFFAOYSA-N 531.629 5.414 0 20 KKAD CC(C)(C)OP(=O)(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC(C)(C)C 1775955931 YFRJHPIPYVQGGP-QHCPKHFHSA-N 517.559 6.192 0 20 KKAD C[Si](C)(C)Oc1ccc([C@@H](Nc2ccc(F)cc2)[C@@H](CC[C@@H](O[Si](C)(C)C)c2ccc(F)cc2)C(=O)N2C(=O)OC[C@@H]2c2ccccc2)cc1 200008601 XXMINDVVBVJXLN-LPYGTTGFSA-N 716.974 10.041 0 20 KKAD O=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCC(c2nc3cc(Cl)ccc3s2)CC1 514391096 ZQYWYTBOBPMSSY-UHFFFAOYSA-N 518.104 5.073 0 20 KKAD CC1(C)O[C@]23[C@@H](OC(=O)c4cccnc4)[C@H]1C[C@H](OC(=O)c1ccccc1)[C@]2(C)[C@@H](OC(=O)c1ccccc1)CC[C@]3(C)O 1857523802 MZSHQEJWMYSZEP-BZOJFXOISA-N 599.680 5.177 0 20 KKAD CC(C)c1ccc(/C(O)=C(/C(=S)NCc2cccc(C(F)(F)F)c2)n2ccc(=[N+](C)C)cc2)cc1 726570696 RCHBSXCJTIZXBV-UHFFFAOYSA-O 500.610 5.663 0 20 KKAD CC(=O)N(c1cccc(Cl)c1)c1nc(COC(=O)c2ccccc2OCc2cscn2)cs1 811858619 ZPGSTYBLKMDCAK-UHFFFAOYSA-N 500.001 5.874 0 20 KKAD COc1cc(-c2nnc(S[C@H](C)C(=O)Nc3ccnn3C(C)C)n2C2CCCCC2)cc(OC)c1OC 514293850 UHNRTWZIQQNCEC-QGZVFWFLSA-N 528.679 5.373 0 20 KKAD COc1ccc(CN(C(=O)CSc2nnc(SCC(=O)N(Cc3ccc(OC)cc3)C3CC3)s2)C2CC2)cc1 514386215 HUQNONLHCCULPR-UHFFFAOYSA-N 584.789 5.122 0 20 KKAD COc1ccc([C@H]2CCCN2C(=O)CSc2nc3sc(C)c(C)c3c(=O)n2C(C)C)cc1OC 514395285 GYNIAYLHIGXICX-GOSISDBHSA-N 501.674 5.129 0 20 KKAD CCC(CC)c1cc[n+](/C(C(=S)Nc2cnn(CC)c2)=C(/O)c2ccc(Br)cc2)cc1 726179598 SKKNRWKXTLTTOM-UHFFFAOYSA-O 500.486 6.180 0 20 KKAD COc1ccccc1N(C(C)=O)c1nc(COC(=O)c2csc(-c3ccccc3Cl)n2)cs1 727562541 DBZRZNPDKBVIDQ-UHFFFAOYSA-N 500.001 5.970 0 20 KKAD O=C(Nc1nc(-c2ccco2)cs1)c1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1Cl 915649784 GDEFAZQMQKPQMA-UHFFFAOYSA-N 500.001 5.056 0 20 KKAD CC(=O)N(c1ccc(C)c(C)c1)c1nc(CSc2nnc(-c3cccs3)n2C[C@H]2CCCO2)cs1 514292862 ORNDPAXQTDLOTI-OAQYLSRUSA-N 525.725 6.236 0 20 KKAD COc1ccccc1-c1csc(NC(=O)c2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)n1 521769432 PWBHXJNFQNZYAX-UHFFFAOYSA-N 500.001 5.525 0 20 KKAD CC(=O)Nc1cccc(NC(=S)/C(=C(/O)c2ccc(C(C)(C)C)cc2)[n+]2ccc3c(c2)CCCC3)c1 913141144 FVJDILKCOKENMH-UHFFFAOYSA-O 500.688 6.432 0 20 KKAD Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)n1 2048528811 CGJLTWSIFKBVRR-UHFFFAOYSA-N 625.567 7.613 0 20 KKAD CC(C)[C@H]1CC[C@@H](C)C[C@H]1OP(=O)([C@@H](NCc1ccccc1)c1ccccc1)[C@@H](NCc1ccccc1)c1ccccc1 407987031 RAPFOZGIGRNWEG-QTQCUFQHSA-N 594.780 9.719 0 20 KKAD COc1ccc(-c2csc(NC(=O)COC(=O)Cc3csc(-c4ccccc4Cl)n3)n2)cc1 746234430 FSBDEPWYQYQZNV-UHFFFAOYSA-N 500.001 5.320 0 20 KKAD C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNCCCCCCCCCCc4cccc5c4CN([C@@H]4CCC(=O)NC4=O)C5=O)c4ccc(Cl)cc4)CC3)c21 2048518067 GQGZWBDNMCIYSF-XGYGXXMASA-N 798.429 5.817 0 20 KKAD C=CC(=O)N1CCN(c2nc(=NCCCCCCCCCCCCNc3cccc4c3C(=O)N([C@@H]3CCC(=O)NC3=O)C4=O)[nH]c3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1 2048536980 FMYAMLPDKZOVMB-LDLOPFEMSA-N 917.483 8.031 0 20 KKAD CC(=O)Nc1ccc(C(=O)OC[C@H]2O[C@H](OC(=O)c3ccc(NC(C)=O)cc3)[C@H](OC(=O)c3ccc(NC(C)=O)cc3)[C@@H](OC(=O)c3ccc(NC(C)=O)cc3)[C@H]2OC(=O)c2ccc(NC(C)=O)cc2)cc1 2171560578 BVANEDBVNJIBTQ-WWELCNBDSA-N 985.956 5.894 0 20 KKAD O=C(C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)N1CCC(c2nc3cc(Cl)ccc3s2)CC1 514302687 POLVMOVAWDGBGX-UHFFFAOYSA-N 572.074 5.775 0 20 KKAD COc1cc(NC(=O)CSc2nnc(CN3CCCCC3)n2-c2ccc(OC(F)F)cc2)c(OC)cc1Cl 514405241 SUPSOQPKDVKUGQ-UHFFFAOYSA-N 568.046 5.256 0 20 KKAD Cc1nn(-c2ccc(F)cc2)c2nc(Cc3ccc(NC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)cc3)nc(N3CCN(C(=O)c4cccc5ccccc45)CC3)c12 584880060 KPNHFFLTCKZGGV-VXMGAWDISA-N 797.961 6.634 0 20 KKAD C[C@H](NC(=S)/C(=C(/O)c1ccccc1Br)[n+]1ccc2c(c1)CCCC2)c1cccs1 726579380 JRKVIRXSUHSRML-INIZCTEOSA-O 500.507 6.239 0 20 KKAD CCc1ccc(N/C(S)=C(/C(O)=c2ccc3c(c2)CCC(=O)N=3)[n+]2ccc(C(CC)CC)cc2)cc1 912828126 QBPLNRYYAHZBKX-UHFFFAOYSA-O 500.688 5.067 0 20 KKAD CC(=O)N(c1nc(CSc2nnc(CN3CCCCC3)n2Cc2ccccc2)cs1)c1c(C)cc(C)cc1C 514291533 HAJHKZZURIZNLM-UHFFFAOYSA-N 560.793 6.671 0 20 KKAD CCOC(=O)Nc1cc([C@H](CN[C@@H](C)Cc2ccc(OC)cc2)/C(C(=O)O)=C(\C(=O)O)[C@@H](CN[C@H](C)Cc2ccc(OC)cc2)c2ccc(O)c(NC(=O)OCC)c2)ccc1O 2048532495 WCATXTWYMPEQFN-AKYAWJBYSA-N 856.970 7.027 0 20 KKAD CC(=O)NCCc1ccc(C(=O)/C(=C(/S)Nc2ccccc2C(F)(F)F)[n+]2ccc(C)cc2)cc1 27085871 IHXWTGVPGASIKM-UHFFFAOYSA-O 500.566 5.031 0 20 KKAD CCOc1ccc(C[C@@H](CN(CCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)cc1 162058211 JCTJIOBGZBNJPQ-YTTGMZPUSA-N 808.067 5.611 0 20 KKAD COc1cccc(NCc2nnc(SCC(=O)Nc3cccc(C(=O)NC4CC4)c3)n2C2CCCCC2)c1 514391627 NQDJUJITXBYFGQ-UHFFFAOYSA-N 534.686 5.027 0 20 KKAD CN(C)c1cccc2c(S(=O)(=O)Nc3cccc(-c4csc(NC(=O)CCCCCNC(=O)CCCC[C@@H]5SC[C@@H]6NC(=O)N[C@H]56)n4)c3)cccc12 2048534672 SOWIISKNCGRAMR-SVFJEUMRSA-N 764.012 6.171 0 20 KKAD CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)NCCOCCNC(=O)CCCC[C@H]5SC[C@H]6NC(=O)N[C@H]65)CC[C@]4(C)[C@H]3CC[C@@]21C 2382215067 JZSJWNNKKOJGFU-HLDIJOFFSA-N 743.112 7.981 0 20 KKAD c1cc2ccc1-c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)-c1ccc-2cc1 169516888 AZQFSRJNZXMCKW-UHFFFAOYSA-N 760.980 16.670 0 20 KKAD in-vitro CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3nnc(-c4ccccc4Cl)o3)n2[C@@H](C)COC)c1 514290952 BKHROPDGLLGJHR-KRWDZBQOSA-N 577.132 5.179 0 20 KKAD COc1ccc(O[C@H]2O[C@@H](COC(=O)c3ccc(C)cc3)[C@H]3OC(C)(C)O[C@H]3[C@@H]2OC(=O)c2ccc(C)cc2)cc1 1857787933 BIJBLFRQSLTKJV-QMFDZVGKSA-N 562.615 5.018 0 20 KKAD C[C@H](c1nnc(SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)n1-c1ccc(Cl)cc1)N(C)C 514299827 JGHIPSNHCGQIMC-XMSQKQJNSA-N 542.105 5.160 0 20 KKAD CC(=O)NCc1ccc(-c2csc(NC(=O)c3ccccc3SCC(=O)NCC3CCCCC3)n2)s1 514384159 NEXBQTFMEOKRKX-UHFFFAOYSA-N 542.752 5.549 0 20 KKAD CC1(C)OC[C@@H](COCCC(C)(C)c2cc3cc(NC(=O)C4(c5ccc6c(c5)OC(F)(F)O6)CC4)c(F)cc3[nH]2)O1 642881999 ROFOXEOVONQWFA-LJQANCHMSA-N 574.596 6.135 0 20 KKAD Cc1c(/C(O)=C(/C(=S)N[C@@H](C)c2ccc(Cl)cc2Cl)[n+]2ccccc2)sc2ccccc12 726569096 AJRNVYGKJAPVHX-INIZCTEOSA-O 500.496 7.366 0 20 KKAD CC(C)(C)OC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1nc(Br)c(N)cc1Br 147359545 VAWZDKDPTUEWFO-AWEZNQCLSA-N 507.173 5.276 0 20 KKAD O=C1CCCN1Cc1nnc(Sc2nc(CSc3ccc(Br)cc3)nc3sc4c(c23)CCCC4)o1 514301009 VKDCOCQOBDBTSX-UHFFFAOYSA-N 588.578 6.282 0 20 KKAD CC[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](Oc1nnc(O[C@@H](c2ccnc3ccc(OC)cc23)[C@@H]2C[C@@H]3CCN2C[C@@H]3CC)c2ccccc12)c1ccnc2ccc(OC)cc12 2048541379 YUCBLVFHJWOYDN-UQPKYFIZSA-N 778.998 9.224 0 20 KKAD COc1cccc(-c2c3nc(c(-c4cccc(OC)c4)c4ccc([nH]4)c(-c4cccc(OC)c4)c4nc(c(-c5cccc(OC)c5)c5ccc2[nH]5)C=C4)C=C3)c1 163609166 DNMOKGCCGNYHJH-UHFFFAOYSA-N 734.856 11.358 0 20 KKAD CCOc1cc(-c2nnc(SCC(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3C)o2)cc(OCC)c1OCC 514375662 USWPECQDXZTGFM-UHFFFAOYSA-N 604.751 5.147 0 20 KKAD O=C(OCc1ccccc1)N1[C@@H](c2ccccc2)[C@@H](c2ccccc2)OC(=O)[C@@]12CCN(Cc1ccccc1)C2 137224491 AQEIEPZEOOPUSL-HHMOXRITSA-N 532.640 6.309 0 20 KKAD COc1cccc(NCc2nnc(SCC(=O)N3N=C(c4ccco4)C[C@H]3c3ccco3)n2C2CCCCC2)c1 514304424 TUVOQXFAOJQTCJ-DEOSSOPVSA-N 560.680 6.060 0 20 KKAD CCCCOc1ccc2c(c1)c1cc(OCCCC)ccc1n2-c1ccc2[nH]c3ccc(-n4c5ccc(OCCCC)cc5c5cc(OCCCC)ccc54)cc3c2c1 1875251752 AKHPLNHSCBRKCY-UHFFFAOYSA-N 786.029 14.231 0 20 KKAD CCc1cccc[n+]1/C(C(=O)c1ccc(OC)cc1OC)=C(/S)Nc1cccc(Br)c1 27296013 KTHIQZFXYMJVBQ-UHFFFAOYSA-O 500.438 5.367 0 20 KKAD COc1ccc(C(OC[C@@H]2O[C@H](n3ccc(NC(=O)c4ccccc4)nc3=O)[C@H](F)[C@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1 256826171 RAIBEZUVTIPFOJ-RJVMFPAYSA-N 651.691 5.118 0 20 KKAD COc1cc(-c2nnc(SCC(=O)Nc3cccc(NC(C)=O)c3)n2C2CCCCC2)cc(OC)c1OC 514291819 HDOJMDDZXATCJV-UHFFFAOYSA-N 539.658 5.165 0 20 KKAD c1ccc(P(C23CC4CC(CC(C4)C2)C3)C23CC4CC(CC(C4)C2)C3)c(N2Cc3ccc4ccccc4c3-c3c(ccc4ccccc34)C2)c1 2382215090 DSTQJVVKDPNAIB-UHFFFAOYSA-N 671.909 12.225 0 20 KKAD CCCCc1ccc(NC(=S)/C(=C(/O)c2cccc(N3CCCC3=O)c2)[n+]2ccc(CC)cc2)cc1 912839847 HZIZWACRGPDLCA-UHFFFAOYSA-O 500.688 6.329 0 20 KKAD CC(=O)OC[C@@H]1O[C@H](c2cccc(Cc3ccc(-c4ccc(F)cc4)s3)c2C)[C@H](CC(=O)O)[C@@H](CC(=O)O)[C@H]1CC(=O)O 2048529306 SJTRYQODUCEKDI-CMVCVVNLSA-N 612.672 5.729 0 20 KKAD CCc1ccc(N(C(C)=O)c2nc(CSc3nnc(-c4ccc(OC)cc4)n3C[C@H]3CCCO3)cs2)cc1 514375783 WVMYODLBVWUMLH-RUZDIDTESA-N 549.722 6.129 0 20 KKAD c1cc(-n2cnnc2)ccc1Oc1cc(Oc2ccc(-n3cnnc3)cc2)cc(Oc2ccc(-n3cnnc3)cc2)c1 1848350090 BVYCBZSJJLXQLA-UHFFFAOYSA-N 555.558 5.806 0 20 KKAD CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)C=C(C)[C@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)C=CC=CC=C1C 1857797506 QFJCIRLUMZQUOT-OGLZFCPISA-N 914.187 6.181 0 20 KKAD O=Cc1ccc(N(c2ccc(-c3ccc(N(c4ccc(C=O)cc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1 97972212 VASLDPVPTAYLLE-UHFFFAOYSA-N 644.774 12.225 0 20 KKAD C[C@H]1c2cc(c(O)cc2O)[C@H](C)c2cc(c(O)cc2O)[C@@H](C)c2cc(c(O)cc2O)[C@@H](C)c2cc1c(O)cc2O 169434061 WGDNYTQTRISCMM-GEEKYZPCSA-N 544.600 6.252 0 20 KKAD CCOCc1cc([C@@H](O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)ccc1O 221764650 XRZCRLCLRMKGDM-SANMLTNESA-N 514.490 5.652 0 20 KKAD CC(=O)OC[C@@H]1O[C@H](c2cccc(Cc3ccc(-c4ccc(F)cc4)s3)c2C)[C@H](CC(=O)O)[C@H](CC(=O)O)[C@H]1CC(=O)O 2048529309 SJTRYQODUCEKDI-HXOWYRMESA-N 612.672 5.729 0 20 KKAD CCOc1ccc([C@H](CNC(=O)CC23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)c2c[nH]c3ccccc23)cc1OC 514390073 XAFXUPGQEYETNN-FCZKEVAKSA-N 502.655 5.545 0 20 KKAD Cc1cccc(C(=O)N2CCC(N3CCC(Cc4ccc(S(=O)(=O)c5cccc(Cl)c5)cc4)CC3)CC2)c1N 3994912 VMJKUCKTXMESQR-UHFFFAOYSA-N 566.167 5.623 0 20 KKAD CCOc1ccc(NC(=O)c2ccccc2SCC(=O)N(C)C2CCCCC2)cc1S(=O)(=O)N1CCCC1 514303921 QNGDNDREWPQAOW-UHFFFAOYSA-N 559.754 5.005 0 20 KKAD O=C(Cn1ncc(Br)c(Br)c1=O)N(Cc1ccc(Cl)cc1)C12CC3CC(CC(C3)C1)C2 514394786 SNHQISCPLIGBSG-UHFFFAOYSA-N 569.725 5.419 0 20 KKAD Cc1cccc(C)c1NC(=O)[C@@H](c1ccc(OC(F)(F)F)cc1)N1C(=O)C[C@@H]1c1ccc(OC(C)C)cc1 1772769733 OUBMKKYDYRKTHS-SHQCIBLASA-N 526.555 6.643 0 20 KKAD CCC(=O)N([C@@H]1NCC[C@H]1C(=O)C[C@H](OC)[C@@H](NC)[C@@H](C)CCC(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCC1c2ccccc2-c2ccccc21)C(C)C)[C@@](C)(C(=O)OC)[C@H](OC)c1ccccc1 1083802289 MIKWVPNNGOTBMJ-HRBRBNHPSA-N 968.246 7.074 0 20 KKAD O=C(CSc1ccccc1C(=O)Nc1cccc(C(=O)NC2CC2)c1)NC12CC3CC(CC(C3)C1)C2 514387756 LHAPBXRATWIECV-UHFFFAOYSA-N 503.668 5.008 0 20 KKAD COc1ccccc1/C(O)=C(/C(=S)Nc1c(Cl)ccc(C)c1Cl)[n+]1ccc2c(c1)CCCC2 728557549 DGMUYYPOCNJUKM-UHFFFAOYSA-O 500.471 6.800 0 20 KKAD O=C(O)c1cc(Br)ccc1O[C@@H]1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 1942246490 BMMAVEGXKVKMIG-QGZVFWFLSA-N 508.368 5.550 0 20 KKAD COc1c(C(C)(C)C)cc(-c2cc3c(c4c2OP(=O)(O)Oc2c(-c5cc(C(C)(C)C)c(OC)c(C(C)(C)C)c5)cc5c(c2-4)CCCC5)CCCC3)cc1C(C)(C)C 1988187878 TVPRSZXYCRPYIE-UHFFFAOYSA-N 793.038 13.524 0 20 KKAD CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[P@](=O)(C[C@H](O)CN1CCOCC1)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C 407986910 PDUVASMJZRPEOU-IPSHMJAHSA-N 501.689 5.827 0 20 KKAD O=C(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)Nc1ccccc1NC(=O)N1CCCC1 485118419 DVXXWYHZGAWNHS-UHFFFAOYSA-N 500.002 6.002 0 20 KKAD C=CC(=O)OCCCCCC[C@H](C)CCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCC[C@H](C)CCCCCCOC(=O)C=C)cc3)cc2)cc1 514278172 IBYXBHRGDTUIBX-TYHGNQNSSA-N 770.960 10.294 0 20 KKAD O=C(Nc1cc(-c2nnc3n2CCCCC3)ccc1Cl)[C@H]1CC(=O)N(c2cccc3ccccc23)C1 514339270 NOQOYJYFTNWHLW-FQEVSTJZSA-N 500.002 5.470 0 20 KKAD CCOc1cc(-c2nnc(S[C@H](C)C(=O)NC3CCN(Cc4ccccc4)CC3)o2)cc(OCC)c1OCC 514395585 OCHHCKRNDKPVKI-HXUWFJFHSA-N 554.713 5.194 0 20 KKAD Cc1cc[n+](/C(C(=S)N[C@@H](C)c2ccc(Cl)cc2Cl)=C(/O)c2ccc(C(C)(C)C)cc2)cc1 726571713 XFXLHEDAMLLQGK-SFHVURJKSA-O 500.515 7.449 0 20 KKAD O=C(/C(=C(\S)Nc1cccc(Cl)c1)[n+]1ccc2c(c1)CCCC2)c1ccccc1Br 24078943 BYBNZAAMBRCIIW-UHFFFAOYSA-O 500.869 6.320 0 20 KKAD CCOc1ccc(Oc2ccc(Cl)cc2NC(=O)CSc2nnc(N3CCOCC3)n2C2CC2)cc1 514394081 OKXOQOSWOJEHHA-UHFFFAOYSA-N 530.050 5.025 0 20 KKAD CCCC[C@H](CC)Cc1ccc(-c2c3cc([Sn](C)(C)C)oc3c(-c3ccc(C[C@H](CC)CCCC)s3)c3cc([Sn](C)(C)C)oc23)s1 1988178562 DDAQRPJWHQOKOD-AHDPLJRQSA-N 872.458 13.244 0 20 KKAD c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4ccc5c(c4)c4ccccc4n5-c4ccc5ccccc5c4)cc3)cc2)c2ccc3c(c2)c2ccccc2n3-c2ccc3ccccc3c2)cc1 261507265 GXLIWHKGBPHVEH-UHFFFAOYSA-N 919.144 18.794 0 20 KKAD O=C(Nc1cccc(OCc2cscn2)c1)c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 505060215 DNIQQXKJWRUNRY-UHFFFAOYSA-N 500.001 5.429 0 20 KKAD CCOc1ccccc1-c1nnc(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)o1 514383653 ICDPCPPHZOLLLT-UHFFFAOYSA-N 551.090 5.084 0 20 KKAD CC(=O)Nc1ccc(NC(=O)CSc2nnc([C@@H](C)N3CCCCC3)n2-c2ccccc2)c(C(F)(F)F)c1 514301979 KCHOQKOLOIRGOL-QGZVFWFLSA-N 546.619 5.522 0 20 KKAD c1ccc(-c2nc(-c3cccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)c3)nc(-c3cccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)c3)n2)cc1 2332239688 YZIDAMOKOLBRDB-UHFFFAOYSA-N 826.164 7.627 0 20 KKAD C[C@@H](c1ccccc1)N(CC12CC3CC(CC(C3)C1)C2)P1Oc2cccc3c2C2(CC3)CCc3cccc(c32)O1 2382215646 GZEALEMCEJBFNB-KUQJSSQOSA-N 549.695 9.143 0 20 KKAD CC(C)N(CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21 642881610 OJZJZMDWLBBOTG-VWLOTQADSA-N 510.631 5.794 0 20 KKAD Cc1ccc(/C(O)=C(/C(=S)NCCc2ccc(Cl)cc2Cl)[n+]2ccc(C(C)(C)C)cc2)cc1 726573140 NANQLFBFGHJVFM-UHFFFAOYSA-O 500.515 6.930 0 20 KKAD c1ncn(-c2ccc(C(=C(c3ccc(-n4cncn4)cc3)c3ccc(-n4cncn4)cc3)c3ccc(-n4cncn4)cc3)cc2)n1 2048532804 QZZGHWFLUFTTOI-UHFFFAOYSA-N 600.650 5.017 0 20 KKAD O=C(Nc1ccc(Cl)cn1)C1CCN(C(=O)c2cn(Cc3ccccc3)nc2-c2ccccc2)CC1 615881133 SGDUQDMZKWYAJI-UHFFFAOYSA-N 500.002 5.138 0 20 KKAD CC(=O)OC[C@@H]1O[C@@H](c2ccc(C)c(Cc3ccc(-c4ccc(F)cc4)s3)c2)[C@@H](CC(=O)O)[C@@H](CC(=O)O)[C@H]1CC(=O)O 2048529393 UXDCJBBGQVYBHR-HHPUZNFYSA-N 612.672 5.729 0 20 KKAD CCc1cccc(C)c1NC(=O)CSc1nnc(CN2CCCCC2)n1-c1ccc(OC(F)F)cc1 514291250 DFMRIGMPKYNJCM-UHFFFAOYSA-N 515.630 5.456 0 20 KKAD CCC(CC)c1cc[n+](/C(C(=S)Nc2cnn(CC)c2)=C(/O)c2cccc(Br)c2)cc1 726180220 YBXFPQPCYWGIKL-UHFFFAOYSA-O 500.486 6.180 0 20 KKAD Cc1ccc(/C(O)=C(/C(=S)N[C@H](C)c2ccc(Cl)cc2Cl)[n+]2ccc(C(C)(C)C)cc2)cc1 726571670 WLJIGPRGZIOSSC-GOSISDBHSA-O 500.515 7.449 0 20 KKAD O=[PH]1Oc2c(Cc3ccccc3)cc3ccccc3c2-c2c(c(Cc3ccccc3)cc3ccccc23)O1 2048556820 UUDGCTYQVHVNBS-UHFFFAOYSA-N 512.545 9.003 0 20 KKAD CC[C@@H](C)c1ccccc1NC(=O)[C@@H](C)Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1Cc1ccco1 514293777 XPFJWIJYNFEXLW-FGZHOGPDSA-N 609.774 5.240 0 20 KKAD CCCN(Cc1nc(O)c2ccc(Cl)cc2n1)C(=O)Cn1c(Cc2ccccc2)nc2ccccc21 603444923 MESNWDVSHKZBSR-UHFFFAOYSA-N 500.002 5.368 0 20 KKAD CC(C)(C)c1cc[n+](/C(C(=S)Nc2ccc(Cl)c(Cl)c2)=C(/O)c2ccc3c(c2)COC3)cc1 746020100 BJVURZMIOMJHCY-UHFFFAOYSA-O 500.471 6.932 0 20 KKAD Cc1ccc[n+](/C(C(=S)NC2CCN(Cc3ccccc3)CC2)=C(/O)c2ccc(C(C)(C)C)cc2)c1 920396151 AYBRHGLEIBIVCR-UHFFFAOYSA-O 500.732 6.045 0 20 KKAD Cc1ccc(NC(=O)CSc2nnc(NC(=O)c3cc(-c4cccc(Cl)c4)on3)s2)c(C)c1 507270367 PLRUBNINTLGEDI-UHFFFAOYSA-N 500.005 5.446 0 20 KKAD CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)Nc3c(C(C)C)cccc3C(C)C)o2)c1 514291559 HOIORHJSVPYLSA-UHFFFAOYSA-N 530.716 5.745 0 20 KKAD COc1cccc(NCc2nnc(SCC(=O)NCC(=O)Nc3cccc(Cl)c3C)n2C2CCCCC2)c1 514299997 KCLZYPHVTGUYLQ-UHFFFAOYSA-N 557.120 5.213 0 20 KKAD CCCOc1ccc(-c2csc(NC(=O)c3cc(C4CC4)nc4c3c(C)nn4[C@H]3CCS(=O)(=O)C3)n2)cc1 514300311 OJZJHEHGZHYGSU-IBGZPJMESA-N 551.694 5.141 0 20 KKAD Clc1ccc(OCc2nnc(SCc3nc(Cc4cccs4)no3)n2Cc2ccco2)cc1 904344066 CZIOIGKHVMNVCN-UHFFFAOYSA-N 500.005 5.479 0 20 KKAD CC(C)N(C(C)C)[C@H]1[C@H](Nc2c(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(=O)c2=O)[C@H]1N(C(C)C)C(C)C 2332241206 BMGKCVZEPCRSHL-WBDAEOGXSA-N 562.599 5.833 0 20 KKAD O=C1O[C@@]2(c3cc(I)c(O)cc3Oc3c2cc(I)c(O)c3I)c2ccccc21 161389371 FTDDXUMZCFYCNY-HXUWFJFHSA-N 709.999 5.480 0 20 KKAD C[C@H](c1nnc(SCC(=O)N2CCC(c3nc4ccccc4s3)CC2)n1-c1ccc(F)cc1)N(C)C 514386526 RDZUXVUNXNEBNJ-QGZVFWFLSA-N 524.691 5.137 0 20 KKAD O/C(=C(/C(=S)Nc1cccc(Br)c1)[n+]1ccccc1)c1ccc2c(c1)Cc1ccccc1-2 917608525 DMQWEBGWYMJCTQ-UHFFFAOYSA-O 500.441 6.631 0 20 KKAD Cc1nc(COc2ccc(Cl)cc2)sc1C(=O)OCc1csc(-c2ccc(C(N)=O)cc2)n1 920515502 OLDSOHAMZZCMEX-UHFFFAOYSA-N 500.001 5.263 0 20 KKAD Cc1cc(Br)c(NC(=O)CSc2nnc(N3CCC(C)CC3)n2Cc2ccco2)c(Br)c1 514393621 HHOXFXVSMSCWJS-UHFFFAOYSA-N 583.350 5.720 0 20 KKAD COc1cc2cc(-c3ccc(CC(=O)Nc4cc(C(C)(C)C(F)(F)F)no4)cn3)cnc2cc1OC 2090608606 KOLQINCWMXQEOF-UHFFFAOYSA-N 500.477 5.323 0 20 KKAD CCC(CC)c1cc[n+](/C(C(O)=c2ccc3c(c2)CCC(=O)N=3)=C(/S)Nc2c(C)cccc2C)cc1 912785152 PTLKZPPGVHOUTL-UHFFFAOYSA-O 500.688 5.121 0 20 KKAD Cc1sc2nc([C@H](C)Sc3nnc(-c4cccc(S(=O)(=O)N5CCCCC5)c4)o3)nc(O)c2c1C 514292302 LTCBBEDRBUAAKN-HNNXBMFYSA-N 531.685 5.092 0 20 KKAD COc1cccc(NCc2nnc(SCC(=O)Nc3c(C)cc(C)cc3Cl)n2C2CCCCC2)c1 514299803 IWAJLNBLAMSJDW-UHFFFAOYSA-N 514.095 6.405 0 20 KKAD CCc1cccc[n+]1/C(C(=S)N[C@H](C)c1ccc(Cl)cc1Cl)=C(/O)c1ccc(C(C)C)cc1 726569091 ACGNJQIZUDKPGZ-GOSISDBHSA-O 500.515 7.529 0 20 KKAD CCCCCCCCCCCCc1cc(-c2c(F)c(F)c(-c3cc(CCCCCCCCCCCC)c(Br)s3)c3nsnc23)sc1Br 163976635 VNGCBIZJBRCKRC-UHFFFAOYSA-N 830.853 15.878 0 20 KKAD CC(=O)N(c1nc(CSc2nnc(N3CCC(C)CC3)n2C[C@@H]2CCCO2)cs1)c1c(C)cc(C)cc1Cl 514392936 IDBMPWYXDMFAHM-QFIPXVFZSA-N 575.204 6.397 0 20 KKAD Cc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)N1CCC(C(=O)Nc2ccc(Cl)cn2)CC1 515877480 JCGJDTVUKZPLII-UHFFFAOYSA-N 500.002 5.387 0 20 KKAD O=C(N[C@@H](CCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)O)OCC1c2ccccc2-c2ccccc21 1857777348 YZVPTSXSCYXIGT-DHUJRADRSA-N 757.821 7.114 0 20 KKAD CC(C)(C)c1cccc(N2C[C@H](C(C)(C)C)N=C2C2=N[C@@H](C(C)(C)C)CN2c2cccc(C(C)(C)C)c2)c1 2382215078 UDPNUUXMKIKSJY-VSGBNLITSA-N 514.802 8.248 0 20 KKAD Cc1ccccc1N/C(S)=C(/C(=O)c1ccc(NC(=O)C(C)(C)C)cc1)[n+]1ccc2c(c1)CCCC2 27094353 NVMPTQDQVSVUSB-UHFFFAOYSA-O 500.688 6.197 0 20 KKAD Oc1cccc(-c2nn([C@@H]3CCCCO3)c3ccc(-c4ncn(C(c5ccccc5)(c5ccccc5)c5ccccc5)n4)cc23)c1 148060394 YPTZCSNLQHAYRA-BHVANESWSA-N 603.726 8.207 0 20 KKAD CCCCCCCCCCc1nc2c(Br)ccc(Br)c2nc1CCCCCCCCCC 221712363 OSZOOBPAEFARMY-UHFFFAOYSA-N 568.482 10.521 0 20 KKAD O=C(CCc1nc2cc(Cl)ccc2s1)OCC(=O)N1N=C(c2ccco2)C[C@@H]1c1cccs1 730607429 HOZOHEJRBBAWNA-QGZVFWFLSA-N 500.001 5.458 0 20 KKAD CCCCn1c(-c2ccc(Cl)cc2)nn(CCC(=O)Nc2ccc(-n3cncn3)c(F)c2)c1=S 919848177 BTTXRBLKOMIRDX-UHFFFAOYSA-N 500.003 5.283 0 20 KKAD CCOc1cc(-c2nnc(S[C@@H](C)C(=O)N[C@@H](C)c3cc(OC)ccc3OC)o2)cc(OCC)c1OCC 514303107 UMAPSIVTPDIPBS-IRXDYDNUSA-N 545.658 5.308 0 20 KKAD CC(=O)Nc1ccc(C(=O)/C(=C(\S)N[C@@H]2CCCC[C@H]2C)[n+]2ccc(Cc3ccccc3)cc2)cc1 27485167 FWOVNSOCBGZNBB-JIPXPUAJSA-O 500.688 5.630 0 20 KKAD N#C/C(=C/c1ccc(Cl)cc1)C(=O)O[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1 111082008 VBNMZJWNYNDCID-SJAXDAAESA-N 540.757 5.841 0 20 KKAD COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(N[C@@H](CN[C@H](C)Cc3ccc(OC)cc3)c3ccc(O)c(NC=O)c3)c2)cc1 212596727 XWHIFWOMBHPOAH-YTYQWNHMSA-N 642.797 5.312 0 20 KKAD COc1cccc(NCc2nnc(S[C@@H](C)C(=O)Nc3ccc4c(c3)OCO4)n2C2CCCCC2)c1 514301248 XBJAFRYGHMOIJZ-KRWDZBQOSA-N 509.632 5.252 0 20 KKAD CCCCn1c(SCc2nc(=O)c3c(C)c(C(=O)Nc4ccc(C)cc4C)sc3[nH]2)nnc1[C@H](CC)N(C)C 514374649 DPHODOMTQPCIIF-FQEVSTJZSA-N 567.785 5.859 0 20 KKAD C=C[C@](CO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(NC[C@]1(C=C)CCC(=O)N1)c1ccccc1 118220493 QTLRVTCSHSTMMN-AYCKEJKLSA-N 526.521 6.308 0 20 KKAD Brc1ccc(-c2cc(-c3ccc(Br)cc3)nc(-c3ccc(Br)cc3)c2)cc1 142028950 JYGHBDIKJOYWLT-UHFFFAOYSA-N 544.084 8.370 0 20 KKAD CC(=O)N(c1ccc(C)c(C)c1)c1nc(CSc2nc3ccccc3c(=O)n2CCCOC(C)C)cs1 514375097 KRKZDJXOCUTZCC-UHFFFAOYSA-N 536.723 6.262 0 20 KKAD CC(=O)N(c1nc(CSc2nnc(N3C[C@@H](C)C[C@H](C)C3)n2Cc2ccco2)cs1)c1ccccc1F 514392783 BQSWUFLERJAEQP-ROUUACIJSA-N 540.690 5.974 0 20 KKAD COc1ccccc1NC(=S)/C(=C(/O)c1cccc(N2CCCC2=O)c1)[n+]1ccc2c(c1)CCCC2 912773736 SCQJWGFXKMUCFU-UHFFFAOYSA-O 500.644 5.312 0 20 KKAD CO[C@H]1O[C@H](COCc2ccc(Cl)cc2Cl)[C@@H](OCc2ccc(Cl)cc2Cl)[C@H]1OCc1ccc(Cl)cc1Cl 159012957 QTZFDEIPDKCKBR-CWTOASCOSA-N 641.202 8.666 0 20 KKAD CCCCn1c(SCC(=O)Nc2c(Br)cc(Br)cc2Br)nnc1[C@H](CC)N(C)C 514292520 LJUVDGSYEKROJL-HNNXBMFYSA-N 612.230 6.109 0 20 KKAD CCCC[C@H](CC)Cn1c2ccc(-n3c4ccccc4c4ccccc43)cc2c2cc(-n3c4ccccc4c4ccccc43)ccc21 115270160 QQEAKKMJHBCNRT-PMERELPUSA-N 609.817 12.205 0 20 KKAD C[C@H](NC(=O)NCCc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)c1ccc2c(c1)CC(=O)N2 620765446 XPJVTEMYZLBAIO-SFHVURJKSA-N 500.002 5.290 0 20 KKAD CN(CCCNC(=S)/C(=C(/O)c1cc2ccccc2o1)[n+]1ccc(C(C)(C)C)cc1)c1ccccc1 726571914 OKBVOVJNNOTEGK-UHFFFAOYSA-O 500.688 6.345 0 20 KKAD Cc1cc[n+](/C(C(=O)c2ccc(Cl)c(Cl)c2)=C(/S)Nc2ccc(OC(F)(F)F)cc2)cc1 27289012 CCGRAUCYEYLOII-UHFFFAOYSA-O 500.349 6.539 0 20 KKAD O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1cnc(Cl)c(Cl)c1 116812657 ZGOWFPLUBDKGAV-UHFFFAOYSA-N 556.972 6.934 0 20 KKAD CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2)c(S(=O)(=O)NC(=O)c2ccccc2)c1 585666844 KZNVVJZEXKFUJS-UHFFFAOYSA-N 524.646 5.445 0 20 KKAD CC(=O)NCc1ccc(C(=O)/C(=C(/S)Nc2ccccc2)[n+]2ccc(Cc3ccccc3)cc2)s1 27182197 CBTGAPRKZQWRMA-UHFFFAOYSA-O 500.669 5.313 0 20 KKAD Cc1c(/C(O)=C(/C(=S)N[C@H](C)c2ccc(Cl)cc2Cl)[n+]2ccccc2)sc2ccccc12 726569097 AJRNVYGKJAPVHX-MRXNPFEDSA-O 500.496 7.366 0 20 KKAD C[C@@H](OC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21)[C@H](NC(=O)OC(C)(C)C)C(=O)O 162476367 ALWWKYLHXRXBAL-OJXBSAKDSA-N 660.764 6.223 0 20 KKAD Cc1nc(Cl)cc(N(c2cc(Cl)nc(C)n2)c2ncc(C(=O)Nc3c(C)cccc3Cl)s2)n1 2048529006 XPQWNCKRLKTMMR-UHFFFAOYSA-N 520.833 6.331 0 20 KKAD CCOc1ccc(-c2nc(NC(=O)c3cc(C4CC4)nc4c3c(C)nn4[C@@H]3CCS(=O)(=O)C3)sc2C)cc1 514403666 XSNCXAYCMKKSRW-LJQANCHMSA-N 551.694 5.060 0 20 KKAD COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)N2N=C(c3ccco3)C[C@@H]2c2cccs2)n1 69323286 ZVQLVFJDGYEXAW-MRXNPFEDSA-N 500.005 5.258 0 20 KKAD CCS[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](OCc2ccc3ccccc3c2)[C@@H]1OC(=O)c1ccccc1 224774793 DKYLJGNJTKVQTK-VRWWZXQRSA-N 556.680 6.543 0 20 KKAD CCCc1cc[n+](/C(C(=S)N[C@H](C)c2ccc(Cl)cc2Cl)=C(/O)c2ccc(C)c(C)c2)cc1 726570361 NIZYYLUENIBPKO-LJQANCHMSA-O 500.515 7.412 0 20 KKAD O=C1c2ccccc2C(=O)N1[C@H]1[C@H](OCc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1OCc1ccccc1 72130323 MOIKJQYGONYODK-JCSKESALSA-N 577.633 5.293 0 20 KKAD in-vitro COc1ccc(-c2nnc(S[C@@H](C)C(=O)N(c3nccs3)C3CCCCC3)n2C[C@@H]2CCCO2)cc1 514393119 OGIDQOHVOOVGBF-AVRDEDQJSA-N 527.716 5.436 0 20 KKAD CC(=O)Nc1cc(NC(=O)c2cc3ccccc3cc2NS(=O)(=O)c2cccs2)ccc1Cl 920350829 KNIOLLSQNDANBK-UHFFFAOYSA-N 500.001 5.566 0 20 KKAD CC[C@@H](C)[C@H]1CN(c2cccc(C(C)(C)C)c2)C(C2=N[C@@H]([C@H](C)CC)CN2c2cccc(C(C)(C)C)c2)=N1 2332241135 OFZJKFDLHGZAMM-XCQPVXNCSA-N 514.802 8.248 0 20 KKAD c1ccc(-c2ccccc2OP(n2cccc2)n2cccc2)c(OP(n2cccc2)n2cccc2)c1 34534648 QYBQIZVTDZKICK-UHFFFAOYSA-N 510.474 7.964 0 20 KKAD CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)C[C@@H](CN(C)C)N(C)C 59278051 FLQWVKVFYFDVMR-DEOSSOPVSA-N 602.139 5.697 0 20 KKAD O=S(=O)(O)c1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1 164738854 BVICONUWMDMSIN-UHFFFAOYSA-N 774.880 9.817 0 20 KKAD Cc1nn(-c2ccccn2)c2nc(C3CC3)cc(C(=O)N3CCC(C(=O)c4ccc(Cl)cc4)CC3)c12 620310583 QBHYQHYAMKYGFI-UHFFFAOYSA-N 500.002 5.390 0 20 KKAD CCOC(=O)CCCN1c2cc3c(cc2[C@@H](C)CC1(C)C)[C@]1(OC(=O)c2ccccc21)c1ccc(Oc2cc(Cl)c(O)c(Cl)c2)cc1O3 1857523804 LUSCIMHITFMNOM-CHZMNLISSA-N 688.604 9.495 0 20 KKAD CCCCCCC1(CCCCCC)c2cc3c(cc2-c2sc([Sn](C)(C)C)cc21)C(CCCCCC)(CCCCCC)c1cc([Sn](C)(C)C)sc1-3 1988178565 GEVYLIJIOKYABS-UHFFFAOYSA-N 928.654 15.315 0 20 KKAD CC(=O)NCCc1ccc(C(=O)/C(=C(/S)Nc2ccc(SC(F)F)cc2)[n+]2ccccc2)cc1 27066582 OVZVXEUTLGWAPK-UHFFFAOYSA-O 500.616 5.018 0 20 KKAD COc1cccc(/C=C2\CCc3c2nc2ccccc2c3C(=O)N(C)Cc2nnc3n2CCCCC3)c1OC 514302532 GEAZKSMJNGLTMH-CZIZESTLSA-N 523.637 5.329 0 20 KKAD CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3nc(O)c4c5c(sc4n3)CCCC5)n2[C@@H](C)COC)c1 514290834 AOBAGYLCLYBGSC-KRWDZBQOSA-N 602.808 5.064 0 20 KKAD CC[C@H](C)n1c(SCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 514375551 RNCHVTIEBGJFOB-FQEVSTJZSA-N 595.795 5.480 0 20 KKAD CC(C)(C)c1cccc(N2C[C@H](C(C)(C)C)N=C2C2=N[C@H](C(C)(C)C)CN2c2cccc(C(C)(C)C)c2)c1 2332241166 UDPNUUXMKIKSJY-HNRBIFIRSA-N 514.802 8.248 0 20 KKAD c1ccc(N(c2ccccc2)c2ccc3c(c2)C2(c4ccccc4-3)c3ccccc3-c3ccc(N(c4ccccc4)c4ccccc4)cc32)cc1 150644027 ZOSISXPKNIMGRP-UHFFFAOYSA-N 650.825 12.970 0 20 KKAD CCc1c(C)sc2nc(SCc3nc(O)c4ccc(Cl)cc4n3)n(C[C@@H]3CCCO3)c(=O)c12 514300581 ZAHLNBQXMOLMAD-AWEZNQCLSA-N 503.049 5.102 0 20 KKAD Cc1c(NC(=O)CSc2ccccc2C(=O)N[C@@H]2CC[C@@H]3CCCC[C@H]3C2)c(=O)n(-c2ccccc2)n1C 514388367 RXYGSXDYXHFKRS-RJGXRXQPSA-N 532.710 5.304 0 20 KKAD CCC(CC)c1cc[n+](/C(C(=S)Nc2cc(C)ccc2F)=C(/O)c2ccc(OC)c(Cl)c2)cc1 744115101 LZRZBWBBIPFWKW-UHFFFAOYSA-O 500.059 7.311 0 20 KKAD O=C(CSc1nnc(NCc2ccco2)s1)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 17982976 ZXERGDQBIFEJBO-SFHVURJKSA-N 500.005 5.460 0 20 KKAD C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H](Oc2cc(-c3csc(NC(=O)C(C)C)n3)nc3c(Br)c(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)O 163450937 LLGDPTDZOVKFDU-OTLZBSLQSA-N 869.836 6.301 0 20 KKAD C/C=C1\CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1[C@H](Cc1cn2c(c3nc4ccccc4c1-3)C[C@@H]1C(C(=O)OC)=CO[C@H](C)[C@@H]1C2)C(=O)OC 1857791617 QWAUBSSAJRGKPX-IANRPRJGSA-N 684.837 6.784 0 20 KKAD CC(C)(C)c1cc(C(C)(C)C)cc(C2(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)O[PH](=O)OC(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)[C@H]3OC4(CCCC4)O[C@@H]32)c1 2048556789 NLONVYJOFGNXOB-PJYGOTMFSA-N 987.444 17.745 0 20 KKAD Cc1c(-n2c(S[C@H](C)C(=O)N(C)C3CCCCC3)nnc2-c2ccccc2Cl)c(=O)n(-c2ccccc2)n1C 514302361 DHTHDUHKGBEFNY-HXUWFJFHSA-N 565.143 5.657 0 20 KKAD CCC(CC)c1cc[n+](/C(C(=S)N[C@@H]2C[C@H]3CC[C@H]2C3)=C(/O)c2ccc(Br)cc2)cc1 912845043 SAZQCGAYYDJKNG-JWNTYJGQSA-O 500.526 6.630 0 20 KKAD FC(F)(F)c1ccc(Nc2nc3cc(Oc4ccnc(-c5ncc(C(F)(F)F)[nH]5)c4)ccc3[nH]2)cc1 70466437 UDNNLEQKNPVZON-UHFFFAOYSA-N 504.394 6.922 0 20 KKAD Cc1ccc(NC(=O)c2sc3[nH]c(CN4CCN(C(=O)C56CC7CC(CC(C7)C5)C6)CC4)nc(=O)c3c2C)c(C)c1 514392648 ZVDYLIDIQOMAEU-UHFFFAOYSA-N 573.763 5.023 0 20 KKAD OCc1cc([C@@H](O)CNCCCCCCOCCCCCCOCCOCc2c(Cl)cccc2Cl)ccc1O 2048529547 NOMOKVUYISWXER-PMERELPUSA-N 586.597 6.185 0 20 KKAD C=CC(=O)OCCCCCC[C@H](C)CCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCC[C@@H](C)CCCCCCOC(=O)C=C)cc3)cc2)cc1 514278173 IBYXBHRGDTUIBX-ZPGRZCPFSA-N 770.960 10.294 0 20 KKAD CCc1ccc(N(C(C)=O)c2nc(CSc3nnc(-c4ccc(OC)cc4)n3C[C@@H]3CCCO3)cs2)cc1 514375786 WVMYODLBVWUMLH-VWLOTQADSA-N 549.722 6.129 0 20 KKAD O=C(CSc1nnc(-c2ccc(F)cc2)n1-c1ccc(F)cc1)N1CCC[C@@H](c2nnc3n2CCCCC3)C1 514402262 MXQBWIYZZRRTQP-HXUWFJFHSA-N 549.651 5.029 0 20 KKAD CC(C)(C)OC(=O)N1C[C@]2(c3ccccc3)CN(C(=O)OCC3c4ccccc4-c4ccccc43)C[C@@]2(C(=O)O)C1 953089940 JOFBNROICOCKKZ-LQJZCPKCSA-N 554.643 5.511 0 20 KKAD CO[C@@H]1O[C@H](COCc2ccc(Cl)cc2Cl)[C@@H](OCc2ccc(Cl)cc2Cl)[C@H]1OCc1ccc(Cl)cc1Cl 150506775 QTZFDEIPDKCKBR-FPCALVHFSA-N 641.202 8.666 0 20 KKAD Nc1cccc(-c2c3nc(c(-c4cccc(N)c4)c4ccc([nH]4)c(-c4cccc(N)c4)c4nc(c(-c5cccc(N)c5)c5ccc2[nH]5)C=C4)C=C3)c1 164081338 PEMYAHMMDQDOLR-UHFFFAOYSA-N 674.812 9.652 0 20 KKAD COCCCn1c(S[C@@H](C)C(=O)N(C)Cc2ccc3cc(OC)ccc3c2)nnc1-c1ccc(OC)c(OC)c1 514395549 MXGIGHNEVAJZAI-FQEVSTJZSA-N 564.708 5.300 0 20 KKAD O=Cc1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc(C=O)cc5)cc4)c(-c4ccc(-c5ccc(C=O)cc5)cc4)cc3-c3ccc(-c4ccc(C=O)cc4)cc3)cc2)cc1 1988179723 QZXYWFQUJZFYEP-UHFFFAOYSA-N 798.938 14.273 0 20 KKAD CCc1ccc(N(C(C)=O)c2nc(CSc3nnc([C@H](CC)N(C)C)n3-c3ccc(OC)cc3)cs2)cc1 514375928 WXYFJKFMDULYNF-VWLOTQADSA-N 550.754 6.284 0 20 KKAD CC(C)[C@H](NC(=O)CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)c1ccc2c(c1)OCCCO2 514390716 ASCBESUBPWIJRI-NVQXNPDNSA-N 540.661 5.030 0 20 KKAD c1cc(P(C2CCCCC2)C2CCCCC2)c(-c2c(P(C3CCCCC3)C3CCCCC3)ccc3c2OCO3)c2c1OCO2 115104116 FVDQWAKAOJAYBD-UHFFFAOYSA-N 634.778 10.356 0 20 KKAD CCC(CC)n1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1cc(OC)c(OC)c(OC)c1 514375987 YUKJHKVWIMFROJ-UHFFFAOYSA-N 535.066 5.628 0 20 KKAD C[C@H](c1nnc(SCC(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C2CC2)n1-c1ccccc1)N1CCCCC1 514405636 ZKWSRVYQRKMXCR-HXUWFJFHSA-N 578.142 5.801 0 20 KKAD CCc1cccc[n+]1/C(C(=S)Nc1c(C)cc(C)cc1Cl)=C(/O)c1ccc(-c2ccccc2)cc1 839403404 IFHDNEPIGIYDEZ-UHFFFAOYSA-O 500.087 7.797 0 20 KKAD Brc1ccc(S[C@H](c2ccccc2)[C@H](c2ccccc2)N(Cc2ccccc2)P(Oc2ccccc2)Oc2ccccc2)cc1 2382215283 IFQJGJASCIGLRX-ZESVVUHVSA-N 690.643 11.911 0 20 KKAD COc1cc2nccc(Oc3ccc(N(C(=O)C4(C(N)=O)CC4)c4cccc(F)c4)cc3)c2cc1OC 2048532482 UYWLDASBUDTSMZ-UHFFFAOYSA-N 501.514 5.114 0 20 KKAD CC1(C)O[C@H]2[C@H](O1)[C@](c1ccc3ccccc3c1)(c1cccc3ccccc13)O[P@@H](=O)OC2(c1cccc2ccccc12)c1cccc2ccccc12 2048556794 OFDZMRAJKSBNND-UDVBZZPGSA-N 712.782 11.443 0 20 KKAD Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3ncc(Cc4cc(Cl)ccc4Cl)s3)c12 514385030 XLCCHZHGAKAHMJ-KRWDZBQOSA-N 576.531 5.583 0 20 KKAD COc1ccccc1-n1c(S[C@@H](C)C(=O)Nc2c(C)nn(-c3ccccc3)c2C)nnc1N1CCCCC1 514403105 IIVUEMBOBYBDKG-NRFANRHFSA-N 531.686 5.188 0 20 KKAD O=[P@]1(NS(=O)(=O)C(F)(F)F)OC2=C(c3c4c(cc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c3O1)CCCC4)[C@H]1CCCC[C@H]1C=C2c1cc(-c2ccccc2)cc(-c2ccccc2)c1 1988181056 FFWFNZMWPCWHCU-CBKOHLFOSA-N 946.040 15.471 0 20 KKAD Cn1ccnc1[C@@H](NC(=O)Nc1ccc2c(c1)CCC(=O)N2Cc1ccc(Cl)cc1)c1ccccc1 521060922 KAZJNKOCXKGCRC-SANMLTNESA-N 500.002 5.464 0 20 KKAD CC[C@H](C)n1c(SCC(=O)Nc2c(C)cccc2C)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 514291566 GOYQFNILABZXPF-FQEVSTJZSA-N 529.732 5.294 0 20 KKAD CCCN(C(=O)[C@H](C)Sc1nnc(-c2cc(-c3ccccc3)nc3ccccc23)n1CC)[C@H]1CCS(=O)(=O)C1 514395332 IHHGZZCRHWPVNL-UNMCSNQZSA-N 563.749 5.087 0 20 KKAD COc1ccc(-c2nnc(S[C@@H](C)C(=O)N(c3nccs3)C3CCCCC3)n2C[C@H]2CCCO2)cc1 514393121 OGIDQOHVOOVGBF-PGRDOPGGSA-N 527.716 5.436 0 20 KKAD CC(C)c1nc(N(C)S(=O)(=O)C[C@H](O)c2c(-c3ccc(F)cc3)nc(NS(C)(=O)=O)nc2C(C)C)nc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1 2048532265 SMUYVWQDDSQVSA-FLOGSTHDSA-N 915.095 7.652 0 20 KKAD Cc1ccc(C(c2ccccc2)(c2ccccc2)N(C(=O)OCC2c3ccccc3-c3ccccc32)[C@H](CCC(N)=O)C(=O)O)cc1 514277669 RVSJLCFWDIOBJN-PSXMRANNSA-N 624.737 7.257 0 20 KKAD O=C(c1ccc(N2c3ccccc3Sc3ccccc32)cc1)c1ccc2c(c1)c1ccccc1n2-c1ccc(F)cc1 1857791382 QHFHUKSLCVWIBK-UHFFFAOYSA-N 562.669 10.088 0 20 KKAD O=[P@]1(NS(=O)(=O)C(F)(F)F)OC2=C(c3c4c(cc(-c5ccc(-c6ccccc6)cc5)c3O1)CCCC4)[C@H]1CCCC[C@@H]1C=C2c1ccc(-c2ccccc2)cc1 1988181081 QYIBBZYFKNXDKG-ZOEULRGESA-N 793.844 12.137 0 20 KKAD CCCC(CCC)c1cccc(C(CCC)CCC)c1-n1c[n+](-c2c(C(CCC)CCC)cccc2C(CCC)CCC)c(Cl)c1Cl 1988187925 MFPYYHISNTUTJA-UHFFFAOYSA-N 682.929 14.796 0 20 KKAD O=C(CCCCC(=O)Oc1c(Br)cc(Br)cc1C(=O)O)Oc1c(Br)cc(Br)cc1C(=O)O 150651666 QFRFWUKCGAEAOD-UHFFFAOYSA-N 701.940 6.204 0 20 KKAD CC(C)n1ncc2ccc(NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)c3ccccc3Cl)cc21 504744877 GXNFMFVEVIXLHU-RUZDIDTESA-N 500.002 5.732 0 20 KKAD CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)C1CCN(C(=O)c2ccc(F)cc2F)CC1 514300650 QLMIBICDUFUWGQ-UHFFFAOYSA-N 512.384 5.001 0 20 KKAD O=C1Nc2cc(Cl)ccc2[C@H]1C1CCN(C(=O)NCc2ccc(-n3cnc4ccccc43)cc2)CC1 589774085 HQIIGIRRRMPKDX-AREMUKBSSA-N 500.002 5.336 0 20 KKAD CCOc1cc(-c2nnc(S[C@H](C)C(=O)Nc3cccc(NC(C)=O)c3)o2)cc(OCC)c1OCC 514395416 JTRGDNJTDOOMDW-OAHLLOKOSA-N 514.604 5.010 0 20 KKAD Cc1nn(C)c(C)c1-c1cc(C(=O)N(C)Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)n[nH]1 612147366 XTUCAVWNRFNJMK-UHFFFAOYSA-N 500.006 5.205 0 20 KKAD C=CC(=O)N1CCN(c2nc(=NCCCCCCCCCCCCNc3cccc4c3C(=O)N([C@H]3CCC(=O)NC3=O)C4=O)[nH]c3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1 2048536979 FMYAMLPDKZOVMB-KDXMTYKHSA-N 917.483 8.031 0 20 KKAD CN1C(=O)CCc2cc(NC(=O)NCCc3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)ccc21 591525418 UKFDBZKRIFBVKC-UHFFFAOYSA-N 500.002 5.466 0 20 KKAD c1ccc(-c2ccccc2-c2ccc(-n3c4ccccc4c4ccccc43)cc2)c(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)c1 164496585 UXJDSNKBYFJNDO-UHFFFAOYSA-N 636.798 12.882 0 20 KKAD CC(C)Oc1ccc(/C(O)=C(/C(=S)Nc2ccc(OC(F)F)cc2)n2ccc(=[N+](C)C)cc2)cc1 749659998 VPNYMACRSOPNAG-UHFFFAOYSA-O 500.591 5.232 0 20 KKAD Cc1sc2nc([C@@H](C)Sc3nnc(-c4c[nH]c5ccccc45)n3C[C@@H]3CCCO3)nc(O)c2c1C 514291796 IOXKIKWOHXCVPE-CVEARBPZSA-N 506.657 5.786 0 20 KKAD CCOC(=O)C1CCN(C(=O)[C@@H](C)Sc2nnc(COc3ccccc3Cl)n2C(CC)CC)CC1 514374503 CTPLHNDIWZOELJ-QGZVFWFLSA-N 523.099 5.154 0 20 KKAD Cc1nn(C)c(Oc2cccnc2)c1NC(=O)CCc1cn(Cc2ccc(Cl)cc2)c2ccccc12 524137126 CLWCCEXYMLTYSJ-UHFFFAOYSA-N 500.002 6.144 0 20 KKAD CC1(C)C(=CC=CC=CC=CC2=[N+](CCCCCC(=O)NCCCCCCN)c3ccc4ccccc4c3C2(C)C)N(CCCCS(=O)(=O)O)c2ccc3ccccc3c21 2048527560 WKCQFHIAPMFCGN-UHFFFAOYSA-O 830.172 10.583 0 20 KKAD c1ccc(-c2cccc(-c3ccc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)cc3)c2)cc1 2332241315 TZMARYFRGPHYKU-UHFFFAOYSA-N 636.798 12.882 0 20 KKAD CC(=O)NCCc1ccc(C(=O)/C(=C(\S)N[C@@H]2CCCC[C@H]2C)[n+]2ccc(C(C)(C)C)cc2)s1 27483466 KENHTXJYFWWQQO-XMSQKQJNSA-O 500.754 5.119 0 20 KKAD Cc1ccc(S(=O)(=O)n2ccc3c(-c4cc(C)cs4)nc(Nc4ccc(CN5CCOCC5)cc4)nc32)cc1 100072951 IAHFVELQOKZUPO-UHFFFAOYSA-N 559.717 5.589 0 20 KKAD Cc1ccc[n+](/C(C(=S)NCCc2ccc(Cl)cc2Cl)=C(/O)c2ccc(C(C)(C)C)cc2)c1 726573354 XZFPSZLQASLVHL-UHFFFAOYSA-O 500.515 6.930 0 20 KKAD COc1ccccc1N(C(C)=O)c1nc(COC(=O)c2cnc(-c3ccccc3Cl)s2)cs1 747954029 WNMPKWMKGQPNLB-UHFFFAOYSA-N 500.001 5.970 0 20 KKAD O=C(O)c1ccc(-c2cc(-c3cc(-c4ccc(C(=O)O)cc4)c(O)c(-c4ccc(C(=O)O)cc4)c3)cc(-c3ccc(C(=O)O)cc3)c2O)cc1 1857795580 PIOBQBFUDHYHTE-UHFFFAOYSA-N 666.638 8.226 0 20 KKAD CCOCCCn1c(S[C@@H](C)C(=O)N2CCC(C(=O)OC)CC2)nc2scc(-c3ccccc3Cl)c2c1=O 514396030 ZSTSRZSSFASWMR-KRWDZBQOSA-N 578.156 5.097 0 20 KKAD Cc1c(NC(=O)NC[C@@H](c2ccccc2Cl)c2c[nH]c3ccccc23)c(=O)n(-c2ccccc2)n1C 642385686 IVEWJPSOIZYNPB-QFIPXVFZSA-N 500.002 5.573 0 20 KKAD COCCCn1c(SCC(=O)N2CCC(c3nc4ccccc4s3)CC2)nnc1-c1ccc(OC)c(OC)c1 514385386 GQPFIAJMCXCTSN-UHFFFAOYSA-N 567.737 5.107 0 20 KKAD O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)c(Cl)c1)c1ccc(-c2ccccn2)nc1O 746833123 ASBNFVGMAYRPRT-UHFFFAOYSA-N 500.002 5.077 0 20 KKAD C/C=C1\CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1[C@H](Cc1cn2c(c3nc4ccccc4c1-3)C[C@@H]1C(C(=O)OC)=CO[C@@H](C)[C@H]1C2)C(=O)OC 1857791618 QWAUBSSAJRGKPX-SEHJQSIKSA-N 684.837 6.784 0 20 KKAD C/C=C1\CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1[C@H](Cc1cn2c(c3nc4ccccc4c1-3)C[C@@H]1C(C(=O)OC)=CO[C@H](C)[C@H]1C2)C(=O)OC 1857791620 QWAUBSSAJRGKPX-XEMYNADGSA-N 684.837 6.784 0 20 KKAD O=C(CSc1nnc(NCc2ccco2)s1)Nc1ccccc1C(=O)Nc1ccc(Cl)cc1 19418929 DVWBOHJPOBZPIJ-UHFFFAOYSA-N 500.005 5.380 0 20 KKAD CC1(C)C(/C=C/C=C/C=C2\N(CCCCCC(=O)O)c3ccc4cc(S(=O)(=O)O)ccc4c3C2(C)C)=[N+](CCCCS(=O)(=O)O)c2ccc3cc(S(=O)(=O)O)ccc3c21 498035586 MHLPFEUVDCEABL-UHFFFAOYSA-O 866.069 7.970 0 20 KKAD CC(C)(C)OC(=O)C[C@H]1C[C@@H]([C@H]2Cc3c(C4CC4)nc4ccccc4c3-c3ccc(F)cc32)OC(C)(C)O1 2048529080 GGOCDSGMKFPPHB-MHLNXUHPSA-N 517.641 7.200 0 20 KKAD CC(C)(C)c1cc(CN2[C@@H](c3ccccc3)[C@H](c3ccccc3)N(Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3)[PH]2=O)cc(C(C)(C)C)c1 2048556759 ATEFQTPXDAOUKW-ZAQUEYBZSA-N 662.943 12.067 0 20 KKAD CC(C)C(=O)Nc1nc(=O)c2ncn([C@H]3CN(C(c4ccccc4)(c4ccccc4)c4ccccc4)C[C@@H](CO[P@@](=O)(Cl)N(C)C)O3)c2[nH]1 162440391 JEXKEVAZWLLEBW-CYEVQQQYSA-N 704.168 5.831 0 20 KKAD in-vitro CCOCCCn1c(=O)c2ccccc2n2c(S[C@H](C)C(=O)Nc3c(C)cccc3C(C)C)nnc12 514291913 JZTKPTGSQKYRMA-LJQANCHMSA-N 507.660 5.022 0 20 KKAD O=C(C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)N1CCC[C@H](c2nc3ccccc3s2)C1 514378149 SMUVWPDYSARRRG-QHCPKHFHSA-N 519.692 5.256 0 20 KKAD Cc1c(-c2ccccc2)sc(NC(=O)C2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1C(=O)N1CCOCC1 514404859 LMUSTMIDQDWNBI-UHFFFAOYSA-N 585.648 5.706 0 20 KKAD O=C(c1cc(Cl)ncc1Cl)N1CCC[C@H](N(Cc2ccccc2)C(=O)c2cc(Cl)cc(Cl)c2)C1 2088595623 PUAWQIQCMZJSRF-FQEVSTJZSA-N 537.274 6.642 0 20 KKAD COc1ccc(C)cc1NC(=O)[C@@H](Sc1nnc(N2CCCCC2)n1C[C@H]1CCCO1)c1ccccc1 514393180 QCEKZXWSUQJNSZ-RDGATRHJSA-N 521.687 5.237 0 20 KKAD COc1ccc(Sc2ccc(NC(=O)C(=O)NCc3coc(-c4cccs4)n3)cc2Cl)cc1 520009646 JXHKRZJRCGBZON-UHFFFAOYSA-N 500.001 5.471 0 20 KKAD c1ccc2c(-c3ccncc3)cc(-c3cc(-c4cc(-c5ccncc5)c5ccccc5n4)cc(-c4cc(-c5ccncc5)c5ccccc5n4)c3)nc2c1 204201658 JTRLIYPGUAYPND-UHFFFAOYSA-N 690.810 11.518 0 20 KKAD COCCCn1c(SCC(=O)N2CCC(c3nc4ccccc4s3)CC2)nnc1-c1ccccc1Cl 514385655 PPXWPNFVRHRJIW-UHFFFAOYSA-N 542.130 5.743 0 20 KKAD Cc1ccc(C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@@]2(c3ccc(C)c(Cc4ccc(-c5ccc(F)cc5)s4)c3)O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1 2048529142 KKYLHWCPLSFCDL-ZBFQIRFDSA-N 903.031 5.190 0 20 KKAD C[C@@H](Sc1nnc(CN2CCCCC2)n1Cc1ccccc1)C(=O)Nc1cccc(Cl)c1Cl 514293384 UNZBOYVHOOOUSR-QGZVFWFLSA-N 504.487 5.738 0 20 KKAD C[C@@H](Sc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1)C(=O)Nc1ccccc1OC(F)F 514388031 LZZYZWGHDKIRBR-MRXNPFEDSA-N 505.566 5.113 0 20 KKAD C[C@@H](Sc1nnc(S[C@H](C)C(=O)Nc2ccc3c(c2)OCCCO3)s1)C(=O)Nc1ccc2c(c1)OCCCO2 514402888 SONZMKKFSJRHAC-HZPDHXFCSA-N 588.733 5.099 0 20 KKAD CC(=O)N1CCc2cc(NC(=O)NCCc3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)ccc21 520054546 SVLVLEHCTNDZFO-UHFFFAOYSA-N 500.002 5.466 0 20 KKAD c1cc(-c2cncnc2)cc(-c2nc(-c3cccc(-c4cncnc4)c3)nc(-c3cccc(-c4cncnc4)c3)n2)c1 2113933556 VTJFHMXDKGXZFC-UHFFFAOYSA-N 543.594 6.244 0 20 KKAD COc1ccc([C@H]2CCCN2C(=O)CSc2nc3cc(Cl)ccc3c(=O)n2C(C)C)cc1OC 514402165 GWGKSNLTUMGYTL-HXUWFJFHSA-N 502.036 5.104 0 20 KKAD CCCCCN(C(=O)CCC(=O)N(c1nc2ccccc2s1)c1ccccc1C)c1c(O)nc(=O)n(CCCC)c1N 514401907 BLHTXHKRCBGLCZ-UHFFFAOYSA-N 590.750 5.918 0 20 KKAD O=C(Nc1ccccc1)NC1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)CC1 108836892 GAIRUTQMPXUGDZ-UHFFFAOYSA-N 500.002 5.619 0 20 KKAD CC(C)=CCC[C@]1(C)C[C@@H](O)c2c(O)c3c(c(CC=C(C)C)c2O1)O[C@]12C(=C[C@@H]4C[C@H]1C(C)(C)O[C@@]2(C/C=C(/C)C(=O)O)C4=O)C3=O 160069648 BLDWFKHVHHINGR-ZAGLTUFJSA-N 646.777 6.650 0 20 KKAD CCOc1cc(NC(=O)[C@@H](CC(C)C)N2C(=O)[C@H]3CC=CC[C@H]3C2=O)c(OCC)cc1NC(=O)c1ccccc1 514378328 FUBFUWSSQBKLCA-OTNCWRBYSA-N 547.652 5.041 0 20 KKAD Cc1cccc(N(c2cccc(C)c2)c2ccc3c(c2)C(c2ccccc2)(c2ccccc2)c2cc(N(c4ccccc4)c4ccccc4)ccc2-3)c1 642772168 VEHGMVYUZWNCKR-UHFFFAOYSA-N 680.895 13.606 0 20 KKAD CCC(CC)c1cc[n+](/C(C(=S)N[C@@H](C)c2ccccc2)=C(/O)c2ccc(Cl)cc2Cl)cc1 917611839 FQXAHZNJPOQNML-SFHVURJKSA-O 500.515 7.747 0 20 KKAD CCOc1cc(-c2nnc(SCC(=O)N3CCC[C@H]3c3ccc4c(c3)OCCO4)o2)cc(OCC)c1OCC 514404300 BEFXVZHNEWNYLM-FQEVSTJZSA-N 555.653 5.160 0 20 KKAD CN(CCCNC(=S)/C(=C(/O)c1ccc2c(c1)CCO2)[n+]1ccc2c(c1)CCCC2)c1ccccc1 726571862 LHBAPHMHRQAKEA-UHFFFAOYSA-O 500.688 5.115 0 20 KKAD c1ccc([C@@H]2OC([C@H]3CCCC[C@H]3C3=N[C@H](c4ccccc4)[C@H](c4ccccc4)O3)=N[C@@H]2c2ccccc2)cc1 1988188076 QDPHCRFFISYKCC-VREUDQTFSA-N 526.680 8.615 0 20 KKAD Oc1ccc2ccccc2c1-c1c(Op2oc3ccc4ccccc4c3c3c(ccc4ccccc43)o2)ccc2ccccc12 137416773 AMNDSCWHYXHMRI-UHFFFAOYSA-N 600.610 12.118 0 20 KKAD CC(C)N1CN(C[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2CN2CN(C(C)C)c3ccccc32)c2ccccc21 169547063 RZFHUTORBZKLQK-WYSMJVPMSA-N 554.782 7.895 0 20 KKAD COc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2ccccc2Oc2ccnc(Cl)n2)cc1 98178461 JLHGYNPBGGWGGV-UHFFFAOYSA-N 506.994 5.736 0 20 KKAD COCCOc1ccc(C(F)(F)F)cc1NC(=O)[C@@H](C)Sc1nnc(CN2CCCC2)n1-c1ccccc1 514401750 CYAVJOZPQSPCLN-GOSISDBHSA-N 549.619 5.026 0 20 KKAD Oc1nc(CSc2nnc(-c3c[nH]c4ccccc34)n2C[C@H]2CCCO2)nc2sc3c(c12)CCCC3 514403539 MHYGTXOOWFPSFM-OAHLLOKOSA-N 518.668 5.487 0 20 KKAD CCc1cc[n+](/C(C(=S)N[C@H](C)c2ccc(Cl)cc2Cl)=C(/O)c2cc(C)c(C)cc2C)cc1 726569976 FKUKUDFTJFYXGY-LJQANCHMSA-O 500.515 7.331 0 20 KKAD CCc1cccc[n+]1/C(C(=S)NCCc1ccc(Cl)cc1Cl)=C(/O)c1cc(C)c(C)cc1C 726573223 RXBCGJDQSSRGAY-UHFFFAOYSA-O 500.515 6.812 0 20 KKAD Cc1sc(Br)cc1C1=C(c2cc(Br)sc2C)C(F)(F)C(F)(F)C1(F)F 114839274 BBIYQGBVPMZXRR-UHFFFAOYSA-N 526.159 7.782 0 20 KKAD CC(C)NC(=O)CNC(=S)/C(=C(/O)c1ccc2c(c1)Cc1ccccc1-2)[n+]1ccc(C(C)(C)C)cc1 727419480 YYOXDPNCIMOPGN-UHFFFAOYSA-O 500.688 5.168 0 20 KKAD CC(=O)NCCc1ccc(-c2csc(NC(=O)C3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)n2)cc1 514405214 SCUDUYSOZFLRFB-UHFFFAOYSA-N 552.022 5.411 0 20 KKAD c1ccc(-n2c(-c3c(-n4c5ccccc5c5ccccc54)cccc3-n3c4ccccc4c4ccccc43)nc3ccccc32)cc1 2332240967 KAQNKASMSKIMCZ-UHFFFAOYSA-N 600.725 10.887 0 20 KKAD C/C(=N\CCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C1=C(O)CC(C)(C)CC1=O 20477836 AOHSSQNORWQENF-CITUDQPQSA-N 532.637 5.811 0 20 KKAD C[C@@H](c1nnc(SCC(=O)N2CCC(c3nc4ccccc4s3)CC2)n1-c1ccc(F)cc1)N(C)C 514386525 RDZUXVUNXNEBNJ-KRWDZBQOSA-N 524.691 5.137 0 20 KKAD Cc1ccc(O)c[n+]1/C(C(=S)NCCc1ccc(Cl)cc1Cl)=C(/O)c1cc2ccccc2o1 726573363 YGCCHMGTNVCTTJ-UHFFFAOYSA-O 500.427 6.085 0 20 KKAD CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)c5cccc(Cl)c5Cl)CC[C@@]4(C)[C@@H]3CC[C@@]12C 1857788281 XWKMJYHOFLQTEI-OHGBOVCNSA-N 559.662 10.560 0 20 KKAD CCCCn1c(SCc2nc(=O)c3c(C)c(C(=O)Nc4ccc(C)cc4C)sc3[nH]2)nnc1[C@@H](CC)N(C)C 514374652 DPHODOMTQPCIIF-HXUWFJFHSA-N 567.785 5.859 0 20 KKAD CC(C)c1nc(N(C)S(=O)(=O)CC(C)(C)O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1 504367742 JJJKCHVISGZLMJ-KDBREVJYSA-N 635.799 5.598 0 20 KKAD in-vitro COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(C3CC3)n2C2CC2)cc1OC 514382770 DOQZSAGBCRTKII-IBGZPJMESA-N 509.657 5.039 0 20 KKAD CC1(C)c2cc(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21 2332241012 SUMCCQSRZIWCIX-UHFFFAOYSA-N 629.807 12.136 0 20 KKAD CCN(CC)S(=O)(=O)c1ccc(OC(C)C)c(NC(=O)[C@@H](C)SCc2nc(O)c3c(C)c(C)sc3n2)c1 514379543 CSSBDKLLCKZLNT-QGZVFWFLSA-N 566.771 5.092 0 20 KKAD Cc1cc(C(=O)NCCc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)ccc1N1CCNC1=O 620730812 GIVNAVPCLUQHEL-UHFFFAOYSA-N 500.002 5.003 0 20 KKAD O/C(=C(/C(=S)NC1CCN(Cc2ccccc2)CC1)[n+]1cccc(O)c1)c1ccc2c(c1)CCCC2 920397293 SKVCXTLYODXMML-UHFFFAOYSA-O 500.688 5.024 0 20 KKAD c1cc2c(P(C3CCCCC3)C3CCCCC3)cc1CCc1ccc(cc1P(C1CCCCC1)C1CCCCC1)CC2 1988187888 BWDGPRMKWKGHER-UHFFFAOYSA-N 600.852 11.116 0 20 KKAD Cc1cc(C)cc(C(c2cc(C)cc(C)c2)c2cc3ccccc3c3c2O[PH](=O)Oc2c(C(c4cc(C)cc(C)c4)c4cc(C)cc(C)c4)cc4ccccc4c2-3)c1 2048556798 PAJUZVUKZSJCRY-UHFFFAOYSA-N 776.957 14.649 0 20 KKAD C1=Cc2nc1c(-c1cnc[nH]1)c1ccc([nH]1)c(-c1cnc[nH]1)c1nc(c(-c3cnc[nH]3)c3ccc([nH]3)c2-c2cnc[nH]2)C=C1 112971296 SGTYFGIVLLFKQY-UHFFFAOYSA-N 574.612 6.216 0 20 KKAD Brc1c(I)c(Br)c(I)c(Br)c1I 150586592 PHXNXSOHPKDBSW-UHFFFAOYSA-N 692.490 5.788 0 20 KKAD COc1ccccc1-n1c(SCc2csc(N(C(C)=O)c3ccc(C)cc3C)n2)nnc1N1CCCCC1 514384858 ZWGKGPROYBHFOS-UHFFFAOYSA-N 548.738 6.316 0 20 KKAD CC(C)(C)OC(=O)N1CCc2c(nn([C@H]3CCN(C(=O)OCC4c5ccccc5-c5ccccc54)C3)c2C(=O)O)C1 953089898 NYMYXURINYOPND-IBGZPJMESA-N 558.635 5.070 0 20 KKAD COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(Oc6ccnc7cc(OC)c(OC)cc67)cc5)CC4)cc3)c2cc1OC 223213741 YOWXZIFNJRAYCY-UHFFFAOYSA-N 686.721 7.759 0 20 KKAD CCC(CC)c1cc[n+](/C(C(=S)N[C@@H](C)c2ccccc2)=C(/O)c2ccc(Cl)c(Cl)c2)cc1 917613246 QLIRJSYICYPWGI-SFHVURJKSA-O 500.515 7.747 0 20 KKAD CC(=O)NCCc1ccc(C(=O)/C(=C(\S)N[C@@H]2CCCC[C@@H]2C)[n+]2ccc(C(C)(C)C)cc2)s1 27483468 KENHTXJYFWWQQO-PGRDOPGGSA-O 500.754 5.119 0 20 KKAD CC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)=[N+](CCCCCC(=O)O)c2ccc(S(=O)(=O)O)cc21 498035594 VWPZKYGTYRCXBU-UHFFFAOYSA-O 791.987 6.220 0 20 KKAD Cc1c(C(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C(C)C)sc2nc3n(c(=O)c12)CCCCC3 514291203 AVOIPAJEGJAUPG-UHFFFAOYSA-N 512.035 5.247 0 20 KKAD CC[C@H](C)n1c(SCC(=O)Nc2ccccc2C(F)(F)F)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 514293420 RNFASUBNBLFQCB-KRWDZBQOSA-N 569.675 5.696 0 20 KKAD Cc1cc(/C(O)=C(/C(=S)NC2CCN(C)CC2)[n+]2ccc(Cc3ccccc3)cc2)c(C)c(C)c1C 920395081 SSFJQWRSJCCPQM-UHFFFAOYSA-O 500.732 5.694 0 20 KKAD CCCCn1c(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)nnc1[C@H](CC)N(C)C 514291959 IYNPGPWWVJCIKM-QFIPXVFZSA-N 571.213 5.040 0 20 KKAD CCCCn1c(CCC(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccs2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 514292710 PFSCFUXCTWBXMD-MGBGTMOVSA-N 652.839 5.043 0 20 KKAD COCCN(C(=O)CCC(=O)N(c1nc(-c2ccc(C)cc2)cs1)c1cc(C)ccc1C)c1c(O)nc(=O)n(CC(C)C)c1N 514295416 JDBSHLJASQFLSS-UHFFFAOYSA-N 632.787 5.360 0 20 KKAD CC(=O)N(c1nc(CSc2ccc(S(=O)(=O)N3CCCCC3)cn2)cs1)c1ccc(C)cc1C 514300541 NPNYDSPJVVEGMI-UHFFFAOYSA-N 516.714 5.306 0 20 KKAD O=C(COCCN(C(=O)c1ccc(Cl)s1)c1ccc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)cc1)NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1 222104362 CYLLZCQTBKRWBP-NSOVKSMOSA-N 871.778 5.040 0 20 KKAD in-vitro COc1ccccc1N(C(C)=O)c1nc(CSc2nc3sc4c(c3c(=O)n2C[C@H]2CCCO2)CCCC4)cs1 514293478 VCNNUDUBBOWWMT-LJQANCHMSA-N 582.773 5.958 0 20 KKAD Cc1c(NC(=O)[C@H](C)Sc2nnc(NC(=O)c3ccccc3SCC(=O)NCC3CCCCC3)s2)c(=O)n(-c2ccccc2)n1C 514300690 QIUBRYAMIJALOR-NRFANRHFSA-N 679.894 5.496 0 20 KKAD CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)Nc3cccc(Cl)c3Cl)n2[C@@H](C)COC)c1 514374597 XPEALTKPVCFNEQ-INIZCTEOSA-N 586.567 5.221 0 20 KKAD CCc1cc[n+](/C(C(=S)NCCc2ccc(Cl)cc2Cl)=C(/O)c2ccc3c(c2)COC3)cc1 726572849 HXQGJRROQSXYQM-UHFFFAOYSA-O 500.471 5.917 0 20 KKAD C[C@@H](NC(=S)/C(=C(/O)c1ccccc1Br)[n+]1ccc2c(c1)CCCC2)c1cccs1 726579384 JRKVIRXSUHSRML-MRXNPFEDSA-O 500.507 6.239 0 20 KKAD CN(Cc1c[nH]c(-c2ccccc2F)c1)Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2ccccn2)c1 2048529492 JZLXBOBBLADNQD-UHFFFAOYSA-N 518.589 5.692 0 20 KKAD CCCCCCCCc1cc(Br)sc1-c1ccc(-c2sc(Br)cc2CCCCCCCC)s1 218963600 JCOFNOXAMGOEFG-UHFFFAOYSA-N 630.621 12.536 0 20 KKAD C[C@H](Sc1nnc(N2CCCCC2)n1C[C@H]1CCCO1)C(=O)Nc1ccc(Cl)cc1C(F)(F)F 514393673 IVCFJFCPYLQVPW-GOEBONIOSA-N 518.005 5.239 0 20 KKAD COc1ccc(NC(C)=O)cc1NC(=O)[C@@H](C)Sc1nnc(-c2ccc(OC)c(OC)c2)n1C1CCCCC1 514395116 CRQLGKZICBIGJZ-QGZVFWFLSA-N 553.685 5.554 0 20 KKAD Cc1ccc(O)c[n+]1/C(C(=S)N[C@H](C)c1ccc(Cl)cc1Cl)=C(/O)c1ccc(Cl)s1 726570280 KFXKQRLKWBJUGV-GFCCVEGCSA-O 500.880 6.572 0 20 KKAD O/C(=C(/C(=S)NCCc1cccs1)[n+]1ccc2c(c1)CCCC2)c1ccccc1Br 727812414 QOUTUOJFURPRPE-UHFFFAOYSA-O 500.507 5.720 0 20 KKAD O=C(O)c1ccc(C=Cc2cc(C=Cc3ccc(C(=O)O)cc3)c(C=Cc3ccc(C(=O)O)cc3)cc2C=Cc2ccc(C(=O)O)cc2)cc1 2332239714 FVVJCWNMOQWJQK-UHFFFAOYSA-N 662.694 9.161 0 20 KKAD O=C(C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1)N1CCC(c2nc3ccccc3s2)CC1 514294207 XMSBVZRIDIFECC-UHFFFAOYSA-N 572.074 5.775 0 20 KKAD CCc1sc(-c2nnc(CSc3nnc(-c4c[nH]c5ccccc45)n3C[C@@H]3CCCO3)o2)cc1C 514381602 KTYSHTYFMQNABR-INIZCTEOSA-N 506.657 5.880 0 20 KKAD Cc1cc(Br)ccc1NC(=O)CNC(=O)c1ccccc1SCC(=O)NC12CC3CC(CC(C3)C1)C2 514291702 FMGKKBWCFQGLQB-UHFFFAOYSA-N 570.553 5.303 0 20 KKAD Cc1nn(C)c(C)c1NC(=O)[C@H](C)Sc1nc2ccc(Br)cc2c(=O)n1CCC1=CCCCC1 514400946 GJAIQVKBDPQFKY-KRWDZBQOSA-N 544.519 5.519 0 20 KKAD Cc1cc[n+](/C(C(=S)N[C@H](C)c2ccc(Cl)cc2Cl)=C(/O)c2cc(C)c(C)c(C)c2C)cc1 726569106 APXPOSXVOROMGC-HXUWFJFHSA-O 500.515 7.385 0 20 KKAD COc1ccc2c(O[C@H]3C[C@@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C 214492718 JTZZSQYMACOLNN-QVFVARDYSA-N 749.956 5.254 0 20 KKAD COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)CSc1nnc(-c3cccs3)n1C[C@H]1CCCO1)CC2 514290855 CIDAGGVHBQQAAV-DFHRPNOPSA-N 576.744 5.469 0 20 KKAD CC1(C)c2cc(Br)ccc2-c2ccc(-c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)cc21 1857791546 NUZVKDJJQHGNGM-UHFFFAOYSA-N 527.505 10.011 0 20 KKAD CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)CCc1nc2ccccc2n1-c1ccccc1 29992313 WSVJHQKJGFBYIX-UHFFFAOYSA-N 500.002 5.287 0 20 KKAD C(CP(C1C2CC3CC(C2)CC1C3)C12CC3CC(CC(C3)C1)C2)NCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2 1857777446 ASZJVDVBEUUQMY-UHFFFAOYSA-N 673.991 11.271 0 20 KKAD CC(=O)N(c1cccc(Cl)c1)c1nc(COC(=O)c2cccc(OCc3cscn3)c2)cs1 17738178 CZRMBIHIYMLXFB-UHFFFAOYSA-N 500.001 5.874 0 20 KKAD COC(=O)C(C)(C)Cc1c(SC(C)(C)C)c2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(Cl)cc1 59088727 VFRXMMIRFNYCEH-UHFFFAOYSA-N 601.212 9.103 0 20 KKAD COc1cccc(P(C2CCCC2)C2CCCC2)c1-c1c(OC)cccc1P(C1CCCC1)C1CCCC1 147151381 GJEOAGMHWZMPMO-UHFFFAOYSA-N 550.704 9.356 0 20 KKAD COc1cccc(CN(C(=O)CSc2nnc(Cc3csc(C)n3)o2)C23CC4CC(CC(C4)C2)C3)c1 514292471 MVLLRELASJKXLQ-UHFFFAOYSA-N 524.712 5.524 0 20 KKAD Cc1sc2nc(CS[C@@H](C)C(=O)Nc3nc4c(s3)CN(Cc3ccccc3)CC4)nc(O)c2c1C 514293205 SIHHTRIAGDMGEN-INIZCTEOSA-N 525.725 5.289 0 20 KKAD C[C@@H](NC(=O)CSCc1nc(O)c2c3c(sc2n1)CCCC3)c1nc2ccccc2n1C(F)F 514392798 CKHFKHDWZOQQCC-GFCCVEGCSA-N 503.600 5.131 0 20 KKAD O=C(CCc1nc2cc(Cl)ccc2s1)OCC(=O)N1N=C(c2cccs2)C[C@@H]1c1ccco1 730609334 QLGKOWBJHFOGMU-QGZVFWFLSA-N 500.001 5.458 0 20 KKAD CCCCCCCCOc1cccc(-c2nc3c(Br)c4nsnc4c(Br)c3nc2-c2cccc(OCCCCCCCC)c2)c1 224279102 BOMZKMCWGNMTJO-UHFFFAOYSA-N 754.633 11.972 0 20 KKAD CC[C@@H](C)n1c(SCC(=O)N(C)CC(=O)Nc2ccccc2C(F)(F)F)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 514294059 VYUWEIVPESDMNZ-LJQANCHMSA-N 640.754 5.155 0 20 KKAD Cc1cc(-c2cc(C(=O)N3CCCN(C(=O)c4ccccc4)CC3)c3cnn(C(C)C)c3n2)c(C)s1 514404710 JRJVECDLSVXRQD-UHFFFAOYSA-N 501.656 5.346 0 20 KKAD CCCC[C@H](c1ccc(-c2ccc(F)cc2)s1)c1cc([C@@H]2O[C@@H](COC(C)=O)[C@H](CC(=O)O)[C@H](CC(=O)O)[C@@H]2CC(=O)O)ccc1C 2048529100 HYVBRTAHAMNDJZ-JTFNFSDDSA-N 668.780 7.460 0 20 KKAD CCCCCC[Si]1(CCCCCC)c2cc(Br)ccc2-c2ccc(Br)cc21 169993314 GNCCMCWBSKYLLL-UHFFFAOYSA-N 508.414 7.916 0 20 KKAD CC(=O)OC[C@@H]1O[C@](CC(=O)O)(c2ccc(C)c(Cc3ccc(-c4ccc(F)cc4)s3)c2)[C@H](CC(=O)O)[C@@H](CC(=O)O)[C@H]1CC(=O)O 2048529072 FERBWURXUSWYEY-ZEIFUHPUSA-N 670.708 5.358 0 20 KKAD CCC(CC)c1cc[n+](/C(C(=O)c2ccc3c(c2)OCO3)=C(/S)Nc2ccc(F)c(Cl)c2)cc1 27313034 IVWOIVINDYUEGY-UHFFFAOYSA-O 500.015 6.450 0 20 KKAD COc1ccc(-c2nnc(SCc3nc(O)c4cc(OC)c(OC)cc4n3)n2C2CCCCC2)cc1OC 514298626 CXKXIQYDCIXFKS-UHFFFAOYSA-N 537.642 5.426 0 20 KKAD O=C(CSc1nnc(N2CCCCC2)n1C[C@H]1CCCO1)N1N=C(c2cccs2)C[C@@H]1c1cccs1 514393104 NQMMZUVUEHNSDK-UYAOXDASSA-N 542.756 5.040 0 20 KKAD c1csc(-c2nnc(SCCCSc3nnc(-c4cccs4)n3C[C@H]3CCCO3)n2C[C@@H]2CCCO2)c1 514385228 DPYDMOLCUUHLTJ-KDURUIRLSA-N 574.823 5.959 0 20 KKAD O=C(NCc1ccccn1)c1ccc(NC(=O)c2nc(-c3ccccc3)n3c2CCCCC3)cc1Cl 611967776 DCQDNFUUEMPMOK-UHFFFAOYSA-N 500.002 5.507 0 20 KKAD CCC(CC)c1cc[n+](/C(C(=S)N[C@@H](C)c2ccc(Cl)cc2Cl)=C(/O)c2ccccc2)cc1 726570297 KWLBBOHQSNMKOG-SFHVURJKSA-O 500.515 7.747 0 20 KKAD CC(Cc1ccccc1)(C1=N[C@@H](c2ccccc2)C(c2ccccc2)(c2ccccc2)O1)C1=N[C@@H](c2ccccc2)C(c2ccccc2)(c2ccccc2)O1 1988182137 DKXZWEBAHFFNLW-ZYBCLOSLSA-N 714.909 11.463 0 20 KKAD COc1cccc(NCc2nnc(S[C@H](C)C(=O)NCC(=O)Nc3ccc(F)c(F)c3F)n2C2CCCCC2)c1 514299831 JHWSFAFNQOGTOR-MRXNPFEDSA-N 576.645 5.057 0 20 KKAD CCc1cc[n+](/C(C(=S)Nc2ccc(F)cc2F)=C(/O)c2ccc(NC(C)=O)c(SC)c2)cc1 917606968 LNBMSXJNUFWLAV-UHFFFAOYSA-O 500.616 5.818 0 20 KKAD Brc1c(I)c(I)c(Br)c(I)c1I 161812389 XPGHEGXNGYFMQF-UHFFFAOYSA-N 739.490 5.630 0 20 KKAD C=CC(=O)NCc1ccccc1C(=O)Nc1ncc(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)s1 2088602649 UBCKGLVJXNWZEZ-UHFFFAOYSA-N 513.463 5.826 0 20 KKAD CCCC[C@@H](CC)C[Si]1(C[C@H](CC)CCCC)c2cc([Sn](C)(C)C)sc2-c2sc([Sn](C)(C)C)cc21 201131916 KJEMHVQXPBRUNL-QKWSRDPGSA-N 744.404 8.876 0 20 KKAD CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 514379562 DNPQBRVKMMBAQG-UHFFFAOYSA-N 599.981 5.266 0 20 KKAD Cc1ccc(O)c[n+]1/C(C(=S)Nc1cccc(Br)c1)=C(/O)c1ccc(OC(C)C)cc1 749659256 PVICTEOLIYIYMD-UHFFFAOYSA-O 500.438 5.861 0 20 KKAD CCc1cccc[n+]1/C(C(=S)NC1CCN(Cc2ccccc2)CC1)=C(/O)c1ccc(C(C)C)cc1 920396419 KTYIQTYXEXIZCI-UHFFFAOYSA-O 500.732 6.125 0 20 KKAD CC(C)(C)OC(=O)C[C@H]1C[C@@H](/C=C/c2c(C3CC3)nc3ccccc3c2-c2ccc(O)cc2)OC(C)(C)O1 2048529052 COMUERFTMWOKJZ-KAAYJFPCSA-N 515.650 7.140 0 20 KKAD CC(=O)O[C@@H](CC1=C(O)C(=O)OC1)[C@]1(C)[C@H]2CCC=C(C)[C@]2(C)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@]1(C)O 49772036 ZXHAGJNJHZQWGU-OZWIMJHESA-N 632.706 5.262 0 20 KKAD COc1ccccc1NC(=O)Cc1nc(COC(=O)c2csc(-c3ccc(Cl)cc3)n2)cs1 756841482 XLPOSWWGOOQABL-UHFFFAOYSA-N 500.001 5.467 0 20 KKAD O=C(C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)N1CCC[C@@H]1c1nc2ccccc2s1 514376665 PLCCHJFWDLYUGR-HXUWFJFHSA-N 523.602 5.080 0 20 KKAD COc1ccc(OC)c(NC(=S)/C(=C(/O)c2cc(C)[nH]c2C)[n+]2ccc(Cc3ccccc3)cc2)c1 726570793 QTOASDBLENNVFW-UHFFFAOYSA-O 500.644 5.850 0 20 KKAD CC(C)C(=O)Nc1ccc(C(=O)/C(=C(/S)Nc2ccc(SC(F)F)cc2)[n+]2ccccc2)cc1 27066569 PWYYRVBQTSXFBX-UHFFFAOYSA-O 500.616 5.934 0 20 KKAD CCc1c(C)sc2nc(SCc3csc(N(C(C)=O)c4ccccc4F)n3)n(C[C@@H]3CCCO3)c(=O)c12 514375171 MIPOUHRIKVJTRQ-SFHVURJKSA-N 558.726 6.080 0 20 KKAD COCCN(C(=O)CCC(=O)N(c1ccc(C(C)C)cc1)c1nc2ccccc2s1)c1c(O)nc(=O)n(CC(C)C)c1N 514404256 AEIMKZAGDJRLKW-UHFFFAOYSA-N 606.749 5.045 0 20 KKAD CC(C)(C)C(=O)OC[C@@H]1O[C@H](c2ccc(Cl)c(Cc3ccc(O[C@@H]4CCOC4)cc3)c2)[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C 2048529453 XZLFJEZLYHCLFG-WHAODDRPSA-N 787.387 8.001 0 20 KKAD COc1cc2nccc(Oc3ccc(N(c4ccnc5cc(OC)c(OC)cc45)c4ccnc5cc(OC)c(OC)cc45)cc3)c2cc1OC 2048532371 HHJJCDCPAQEXLG-UHFFFAOYSA-N 670.722 8.645 0 20 KKAD CC(C)c1ccc(CSc2nnc(SCC(=O)N(Cc3cccs3)[C@H]3CCS(=O)(=O)C3)s2)cc1 514299162 BAZYJPJIKRXPLC-IBGZPJMESA-N 553.822 5.323 0 20 KKAD CN(Cc1nc2ccccc2s1)C(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 514382704 AWOXBXUZISHRLY-UHFFFAOYSA-N 532.009 5.028 0 20 KKAD COCCCn1c(S[C@@H](C)C(=O)Nc2c(C)nn(C)c2C)nc2scc(-c3ccccc3Cl)c2c1=O 514401046 KHIMTNXNGQSSRR-INIZCTEOSA-N 546.118 5.285 0 20 KKAD CCOc1ccc(-c2nc(NC(=O)c3cc(C4CC4)nc4c3c(C)nn4[C@H]3CCS(=O)(=O)C3)sc2C)cc1 514403665 XSNCXAYCMKKSRW-IBGZPJMESA-N 551.694 5.060 0 20 KKAD COc1cc(OC)cc(-c2cc3ccccc3c3c2OP(=O)(O)Oc2c(-c4cc(OC)cc(OC)c4)cc4ccccc4c2-3)c1 2332241244 UBYSRSMGFXDJDJ-UHFFFAOYSA-N 620.594 8.900 0 20 KKAD O=C(/C(=C(\S)Nc1ccc(Oc2ccccc2)cc1)[n+]1cccc(CO)c1)c1cccc([N+](=O)[O-])c1 28780826 MNGDKBPCQFTMQR-UHFFFAOYSA-O 500.556 5.218 0 20 KKAD O=C(Nc1cccc(OCc2cccnc2)c1)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 614296306 CCCDOIIARHIQJX-UHFFFAOYSA-N 500.001 5.429 0 20 KKAD Cc1ccc2nc(-c3cccnc3)cc(C(=O)N3CCCN(C(=O)Nc4ccc(Cl)cc4)CC3)c2c1 730538795 YIJAQNLIECIGDI-UHFFFAOYSA-N 500.002 5.639 0 20 KKAD CCC(=O)N([C@@H]1NCC[C@H]1C(=O)C[C@H](OC)[C@@H](NC)[C@H](C)CCC(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCC1c2ccccc2-c2ccccc21)C(C)C)[C@@](C)(C(=O)OC)[C@H](OC)c1ccccc1 1083802290 MIKWVPNNGOTBMJ-JJLOJWDDSA-N 968.246 7.074 0 20 KKAD CN(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)Nc1cccc(NC(=O)C2CC2)c1 642492929 UPBHFPUJCYIQCP-UHFFFAOYSA-N 500.002 6.205 0 20 KKAD CC(C)(C)OC(=O)N[C@H](CC(=O)NCCNC(=O)C[C@@H](Cc1cc(F)c(F)cc1F)NC(=O)OC(C)(C)C)Cc1cc(F)c(F)cc1F 2048532224 PLVNTRPPFDLXJX-BGYRXZFFSA-N 690.682 5.106 0 20 KKAD CCOc1cc(-c2nnc(S[C@@H](C)C(=O)Nc3cc(Cl)ccc3OC)o2)cc(OCC)c1OCC 514291003 CJNVRAGDFSRPJH-AWEZNQCLSA-N 522.023 5.714 0 20 KKAD CCCCn1c(SCC(=O)N(Cc2ccccc2)c2nc(C)c(C(=O)OCC)s2)nnc1[C@H](CC)N(C)C 514291344 DKLLKANLNYZTCV-NRFANRHFSA-N 558.774 5.358 0 20 KKAD COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)C1CCN(c3ncc(C(F)(F)F)cc3Cl)CC1)CC2 514377104 LQCLIBMPYKEVIC-DEOSSOPVSA-N 566.045 6.223 0 20 KKAD O=[P@]1(NS(=O)(=O)C(F)(F)F)OC2=C(c3c4c(cc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c3O1)CCCC4)[C@H]1CCCC[C@@H]1C=C2c1cc(-c2ccccc2)cc(-c2ccccc2)c1 1988181055 FFWFNZMWPCWHCU-BAYGHSFDSA-N 946.040 15.471 0 20 KKAD CC(C)(C)c1ccc(C2=C[C@@H]3CCCC[C@H]3C3=C2O[P@@](=O)(NS(=O)(=O)C(F)(F)F)Oc2c(-c4ccc(C(C)(C)C)cc4)cc4c(c23)CCCC4)cc1 1988181066 IKHNCAXUFWHXKI-PQMMYISVSA-N 753.864 11.398 0 20 KKAD CCOCc1cc([C@@H](O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)ccc1OCC 2048532013 WFVQQOQYHKQHDR-MHZLTWQESA-N 542.544 6.345 0 20 KKAD C[C@@H](c1nnc(SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)n1-c1ccccc1)N1CCCCC1 514295971 DHJQZLGJEKOQSQ-XUZZJYLKSA-N 533.698 5.041 0 20 KKAD CC(=O)N(c1nc(CSc2nnc(N3CCOCC3)n2-c2ccc(C)cc2)cs1)c1c(C)cc(C)cc1C 514386393 NGYAYAJYXFZOJU-UHFFFAOYSA-N 548.738 5.771 0 20 KKAD CC(=O)Nc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2C[C@H]2CCCO2)CCCC4)c(C(F)(F)F)c1 514403291 XWBKOXQKBZWWML-MRXNPFEDSA-N 580.654 5.224 0 20 KKAD O=C(OC[C@H]1O[C@H](OC(=O)c2ccc(Cl)cc2)[C@H](OC(=O)c2ccc(Cl)cc2)[C@@H](OC(=O)c2ccc(Cl)cc2)[C@H]1OC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 2171560643 VQBKQFKOJSSHCF-RPHMGUFOSA-N 872.921 9.369 0 20 KKAD Cc1sc2nc(CS[C@@H](C)C(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)nc(O)c2c1C 514293789 STAYOOJOANRYGQ-AWEZNQCLSA-N 526.606 5.130 0 20 KKAD O=C1CCCN1c1cccc(/C(O)=C(/C(=S)Nc2ccccc2C(F)(F)F)[n+]2cccc(O)c2)c1 912788684 LHMLNVONRCACRW-UHFFFAOYSA-O 500.522 5.149 0 20 KKAD CCc1cccc[n+]1/C(C(=S)NC1CCN(Cc2ccccc2)CC1)=C(/O)c1cc(C)c(C)cc1C 920396675 OUXGNLWEHNRTQJ-UHFFFAOYSA-O 500.732 5.927 0 20 KKAD CC(=O)O[C@@H](C(=O)OC[C@@H]1CN(C(=O)OC(C)(C)C)c2cc(OCc3ccccc3)c3ccccc3c21)c1ccccc1 261508390 RXBOMYABMHHBFX-XYFQYJLHSA-N 581.665 7.105 0 20 KKAD CC1(C)OC[C@H](C(=O)O)N1C(=O)[C@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 1615525897 FPGMGQRBDQAVPQ-ZESVVUHVSA-N 737.853 6.830 0 20 KKAD CC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)ccc3-4)cc21 97950272 CCTIZDABNPLPHW-UHFFFAOYSA-N 578.799 11.940 0 20 KKAD CC(/C=C/C[C@H](C)CCC[C@H](C)CCCC(C)C)=C\CC/C=C(\C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C 248299301 ZIXCQUUPXRSTEB-MYENSVMQSA-N 557.048 14.313 0 20 KKAD in-vitro COc1ccc(C(c2ccc(OC)cc2)N(C(=O)OCC2c3ccccc3-c3ccccc32)[C@H](CCC(N)=O)C(=O)O)cc1 514277668 MCSROWNTJGSXEB-WJOKGBTCSA-N 594.664 5.763 0 20 KKAD COCCCn1c(SCC(=O)N[C@H](c2ccc(OC)cc2)C2CC2)nnc1-c1ccccc1Cl 514395692 QLJPKKLPPBXDSZ-QHCPKHFHSA-N 501.052 5.003 0 20 KKAD C[C@H](NC(=S)/C(=C(/O)c1cc2ccccc2o1)[n+]1cccc(CO)c1)c1ccc(Cl)cc1Cl 726571772 XCSRKZNULCKBEO-HNNXBMFYSA-O 500.427 6.081 0 20 KKAD O=C(c1ccc(Br)cc1)N1CCC(C(=O)N(C[C@@H]2CCCO2)c2nc3ccccc3s2)CC1 514404620 JZONNIRINOVXGD-FQEVSTJZSA-N 528.472 5.123 0 20 KKAD O=C(NCCc1ccc(-n2cccn2)cc1)Nc1ccc2c(c1)CCC(=O)N2Cc1ccc(Cl)cc1 519502494 XFVFJLPQCBDFFT-UHFFFAOYSA-N 500.002 5.369 0 20 KKAD Cc1ccccc1/C(O)=C(/C(=S)N[C@H](C)c1ccc(Cl)cc1Cl)[n+]1ccc(C(C)(C)C)cc1 726569381 FHUPNMBKOGCVPH-GOSISDBHSA-O 500.515 7.449 0 20 KKAD C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O[C@H]1CCCCN1C(=O)OCc1ccccc1 514269632 NHEGGHUEJVVAIV-PIKZIKFNSA-N 528.605 5.606 0 20 KKAD Cc1ccc(F)c(NC(=S)/C(=C(/O)c2cccc(Br)c2)[n+]2ccc(C(C)(C)C)cc2)c1 744116036 LFEKERFOXILMLS-UHFFFAOYSA-O 500.457 6.805 0 20 KKAD O=S(=O)(c1ccccc1)c1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1 1542033344 WNSLPGYMTNRXKB-UHFFFAOYSA-N 548.667 8.714 0 20 KKAD CC1(C)c2ccccc2-c2ccc(-c3cc(-c4cc(Cl)cc(Br)c4)nc(-c4ccccc4)n3)cc21 1857791346 YVNLCZQOWFGCOF-UHFFFAOYSA-N 537.888 9.200 0 20 KKAD Cc1c(C(=O)Nc2cc(C(=O)N3CCCCC3)ccc2Cl)nnn1-c1ccc(-c2ccccc2)cc1 518194619 CITWPUQLEOZIMX-UHFFFAOYSA-N 500.002 5.775 0 20 KKAD CN(C)CC(C)(C)CNC(=S)/C(=C(/O)c1ccc(-c2ccccc2)cc1)[n+]1ccc2c(c1)CCCC2 727162042 WVIDCFMHYLVBRD-UHFFFAOYSA-O 500.732 5.909 0 20 KKAD Cc1sc2nc([C@H](C)Sc3nnc(-c4c[nH]c5ccccc45)n3C[C@H]3CCCO3)nc(O)c2c1C 514291802 IOXKIKWOHXCVPE-JKSUJKDBSA-N 506.657 5.786 0 20 KKAD CCCC[C@H](CC)COc1cccc(-c2nc3c(Br)ccc(Br)c3nc2-c2cccc(OC[C@@H](CC)CCCC)c2)c1 2332240935 CCXZZZBCJAZUCD-UIOOFZCWSA-N 696.568 11.679 0 20 KKAD COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCC1(O)CC(F)(F)C1 95562444 NCXJWNAKIMMZOC-UHFFFAOYSA-N 504.942 5.315 0 20 KKAD Cc1cc(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C[C@@H]2CCCO2)c(C)n1CC(F)(F)F 514374681 FSNZLILXUNYHGE-KRWDZBQOSA-N 517.577 5.561 0 20 KKAD C[C@H](Sc1nnc(N2C[C@H](C)C[C@@H](C)C2)n1Cc1ccco1)C(=O)Nc1ncc(Cl)cc1Cl 514393667 ITPADBUPBCVGMF-KFWWJZLASA-N 509.463 5.223 0 20 KKAD COc1ccc(S(=O)(=O)N2C(c3cc4ccccc4c4c3O[P@](=O)(O)Oc3ccc5ccccc5c3-4)=N[C@H](c3ccccc3)[C@H]2c2ccccc2)cc1 1857795587 IOZGNSVHJJRNOD-XRSDMRJBSA-N 738.758 9.474 0 20 KKAD COCCOc1ccc(Br)c(CC2CCN(CCc3cc4c(cc3Cl)OCCO4)CC2)c1 145280925 ITSYNQXGEQDUJI-UHFFFAOYSA-N 524.883 5.396 0 20 KKAD C=CC(=O)Nc1ccccc1CC(=O)N(C)Cc1ccc(Br)cc1Oc1cc(Cl)cc(Cl)c1 2088604958 DQUPDSRMGWYLML-UHFFFAOYSA-N 548.264 6.874 0 20 KKAD CCCc1cc[n+](/C(C(=S)N[C@@H](C)c2ccc(Cl)cc2Cl)=C(/O)c2cc(C)ccc2C)cc1 726570396 MRELKLDWMANNNY-IBGZPJMESA-O 500.515 7.412 0 20 KKAD CCCC[C@H](CC)Cc1ccc(-c2c3ccsc3c(-c3ccc(C[C@@H](CC)CCCC)o3)c3ccsc23)o1 2332240932 AUOGEFZFXOZPAA-ZEQRLZLVSA-N 546.842 12.154 0 20 KKAD CCOc1cc(/C=C2/CN(C)Cc3c2nc2ccccc2c3C(=O)O)ccc1OCC(=O)N(C(C)C)C(C)C 514295456 BFZDXVWXAQOQJK-HMAPJEAMSA-N 531.653 5.342 0 20 KKAD CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cnn(-c2ccc(C)cc2)c1C(F)(F)F 514382370 LIJNJDDVRPOSQW-UHFFFAOYSA-N 536.576 5.025 0 20 KKAD CC(C)n1ncc2cc(/C=C\C(=O)NC[C@@H](c3ccccc3Cl)c3c[nH]c4ccccc34)c(=O)[nH]c21 892508845 XHMSORYIDUNOJJ-GJCOWUBNSA-N 500.002 5.402 0 20 KKAD CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)NCCOCCNC(=O)CCCN5C(=O)CCC5=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2382215080 WQDBLASOAIDRAM-BPXRFHEYSA-N 683.975 7.185 0 20 KKAD CCC(CC)c1cc[n+](/C(C(=S)N[C@H](C)c2ccccc2)=C(/O)c2ccc(Cl)cc2Cl)cc1 917611838 FQXAHZNJPOQNML-GOSISDBHSA-O 500.515 7.747 0 20 KKAD Cc1c(-c2ccc(C(=O)O)cc2)c(-c2ccc(C(=O)O)cc2)c(C)c(-c2ccc(C(=O)O)cc2)c1-c1ccc(C(=O)O)cc1 2048532654 AUFKYAUJSWTMMR-UHFFFAOYSA-N 586.596 7.764 0 20 KKAD Nc1c(-c2ccc(C(=O)O)cc2)cc(Cc2cc(-c3ccc(C(=O)O)cc3)c(N)c(-c3ccc(C(=O)O)cc3)c2)cc1-c1ccc(C(=O)O)cc1 2048532687 FMSSZBWOKLRUPA-UHFFFAOYSA-N 678.697 7.903 0 20 KKAD CC(C)(C)C(=O)Nc1ccc(C(=O)/C(=C(/S)Nc2ccc(F)c(Cl)c2)[n+]2cccc(O)c2)cc1 27312549 WMEQZLGQEJMAKR-UHFFFAOYSA-O 501.003 5.508 0 20 KKAD CNC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@H]1CCC[C@H](NC(=O)c2ccc(Br)s2)C1 2048541410 PGSKODUPOMCUEJ-IRXDYDNUSA-N 538.471 5.196 0 20 KKAD Cc1cc(C)cc(N2C[C@H](C3CCCCC3)N=C2C2=N[C@@H](C3CCCCC3)CN2c2cc(C)cc(C)c2)c1 2332241140 QDDNFEWAANAASF-ROJLCIKYSA-N 510.770 7.955 0 20 KKAD Cc1ccc(N(c2ccc(C)cc2)c2ccc(N(c3ccccc3)c3ccc(-c4ccc(N(c5ccccc5)c5ccc(N(c6ccc(C)cc6)c6ccc(C)cc6)cc5)cc4)cc3)cc2)cc1 164541035 QXCKMOVFNOVRKB-UHFFFAOYSA-N 879.164 18.467 0 20 KKAD CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccc(OC)c(OC)c3)n2C2CCCCC2)oc(C)c1C(C)=O 514300829 RSULTKDMCBUQGY-UHFFFAOYSA-N 570.668 5.479 0 20 KKAD O=C(CSc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1 514386382 MWNIHBUPNNFMGE-UHFFFAOYSA-N 582.105 5.379 0 20 KKAD CC(C)(C)c1cc(CN2[C@H]3c4ccccc4-c4ccccc4[C@@H]3N(Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3)[PH]2=O)cc(C(C)(C)C)c1 2048556827 WNCCURVAJZMXMP-ZAQUEYBZSA-N 660.927 12.047 0 20 KKAD C[Si](C)(C)[C@H](COC(=O)N1CCCN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@H](CC(=O)O)C1)c1ccccc1 953109420 QXGABJWHMKOGIZ-OOWIMERYSA-N 600.788 6.584 0 20 KKAD Brc1ccc(I)c(-c2cc(Br)ccc2I)c1 97972213 UQVSXZJWEBEYQC-UHFFFAOYSA-N 563.796 6.088 0 20 KKAD C[N+](C)=c1ccn(/C(C(=S)Nc2ccc(F)cc2)=C(/O)c2ccc(OCc3ccccc3)cc2)cc1 730440538 SVOFPSRPMMVSDD-UHFFFAOYSA-O 500.619 5.561 0 20 KKAD c1ccc(P(C23CC4CC(CC(C4)C2)C3)C23CC4CC(CC(C4)C2)C3)c(N2Cc3ccc4c(c3-c3c(ccc5c3CCCC5)C2)CCCC4)c1 2382215092 KNNNMLMGYDRDNN-UHFFFAOYSA-N 679.973 11.676 0 20 KKAD CCOC(=O)c1sc2[nH]c([C@H](C)Sc3nnc(S[C@@H](C)c4nc(=O)c5c(C)c(C(=O)OCC)sc5[nH]4)s3)nc(=O)c2c1C 514374326 AGFLOMBVWFOOOB-RYUDHWBXSA-N 678.865 5.811 0 20 KKAD O=C(Nc1ccc(-c2cnc(C3CC3)o2)cc1)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 642065449 GOCNQJSSMCTLIG-UHFFFAOYSA-N 500.001 5.987 0 20 KKAD O=C(OC[C@H]1O[C@@H](OP(=O)(Oc2ccccc2)Oc2ccccc2)C(F)(F)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 725326852 APCRESZZZPSIRS-ZKKGZRQESA-N 610.502 6.712 0 20 KKAD CC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN2CCCCC2)cc1 3940094 CXGYZUHRSDOJIS-UHFFFAOYSA-N 559.799 7.393 0 20 KKAD CC(C)(C)c1cc[n+](/C(C(=O)c2ccc3c(c2)CCO3)=C(/S)Nc2ccc(Cl)c(Cl)c2)cc1 27087158 NCMOANFXJJZGQW-UHFFFAOYSA-O 500.471 6.564 0 20 KKAD CC(C)(C)c1cc[n+](/C(C(=O)c2cccc([N+](=O)[O-])c2)=C(/S)Nc2ccc(OC(F)F)cc2)cc1 28781047 KOHNVEMPDIJOKP-UHFFFAOYSA-O 500.547 5.832 0 20 KKAD c1ccc2c(N(c3ccc(-c4ccc(N(c5cccc6ccccc56)c5cccc6ccccc56)cc4)cc3)c3cccc4ccccc34)cccc2c1 162753198 CLTPAQDLCMKBIS-UHFFFAOYSA-N 688.874 14.906 0 20 KKAD CC(C)[C@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@H](O)c1cccc2c1OCO2 209952595 OLVSZADYJVTJMU-HEZCMICCSA-N 508.636 7.554 0 20 KKAD c1cc(N(c2ccc(-n3cnnc3)cc2)c2ccc(-n3cnnc3)cc2)ccc1N(c1ccc(-n2cnnc2)cc1)c1ccc(-n2cnnc2)cc1 2332240476 JSCSCZYWVFNNPA-UHFFFAOYSA-N 680.740 6.949 0 20 KKAD Cc1c(-c2ccc(O)cc2)c(C)c(-c2c(C)c(-c3ccc(O)cc3)c(C)c(-c3ccc(O)cc3)c2C)c(C)c1-c1ccc(O)cc1 135791681 UWXFKPCGVSIQLY-UHFFFAOYSA-N 606.762 10.695 0 20 KKAD N=C(O[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)C(Cl)(Cl)Cl 150350123 KTHFOWIANASXOK-UCDCFHRCSA-N 740.976 6.609 0 20 KKAD COc1cccc(NCc2nnc(SCC(=O)Nc3ncc(Cl)cc3Cl)n2C2CCCCC2)c1 514384278 MMKNASFIVYXZKU-UHFFFAOYSA-N 521.474 5.837 0 20 KKAD CCn1c(S[C@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2OCCOC)nnc1-c1cccs1 514394469 OIQDQKKDZDYSMG-CYBMUJFWSA-N 500.568 5.190 0 20 KKAD CCOc1ccc(NC(=S)/C(=C(/O)c2cc(Cl)ccc2Cl)[n+]2ccc3c(c2)CCCC3)cc1 916203914 NMDMYAYZDWGWMM-UHFFFAOYSA-O 500.471 6.882 0 20 KKAD CC(C)(C)C(=O)OC[C@@H]1O[C@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2)[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C 2048529447 XZLFJEZLYHCLFG-FONNQPRHSA-N 787.387 8.001 0 20 KKAD O=C(CSc1nnc(NCc2ccco2)s1)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 17982974 ZXERGDQBIFEJBO-GOSISDBHSA-N 500.005 5.460 0 20 KKAD Cc1cc(C(=O)/C=C(\c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1C(=O)NCC(=O)NCC(F)(F)F 144102424 ABGOZUZHQCVMGG-CAOOACKPSA-N 541.275 5.539 0 20 KKAD COCCOc1ccc(C(F)(F)F)cc1NC(=O)CSc1nnc([C@@H](C)N(C)C)n1-c1ccc(Cl)cc1 514291364 DPUUWAPJJXAXCT-OAHLLOKOSA-N 558.026 5.318 0 20 KKAD CCOC(=O)c1sc2[nH]c([C@H](C)Sc3nnc(COc4ccccc4Cl)n3C3CC3)nc(=O)c2c1C 514375297 NCOWPTMEKPPMPU-ZDUSSCGKSA-N 546.074 5.482 0 20 KKAD Cc1cc(-c2cc(C(=O)N3CCC(NC(=O)c4ccccc4)CC3)c3cnn(C(C)C)c3n2)c(C)s1 514392479 WTEZZRUXIJLFDL-UHFFFAOYSA-N 501.656 5.392 0 20 KKAD CC(=O)NCc1ccc(/C(O)=C(/C(=S)N[C@H](C)c2cccs2)[n+]2ccc(C(C)(C)C)cc2)s1 726576841 IVPFIXRUPSQQCO-MRXNPFEDSA-O 500.735 5.593 0 20 KKAD COc1cc(C(c2ccccc2)c2ccccc2)c(N2[C]N(c3c(C(c4ccccc4)c4ccccc4)cc(OC)cc3C(c3ccccc3)c3ccccc3)C=C2)c(C(c2ccccc2)c2ccccc2)c1 2332237458 TUAZIUOIITZCAX-UHFFFAOYSA-N 945.219 16.219 0 20 KKAD CCN(CC)C(=O)CSc1nnc(SC[C@@H](O)CO[C@H](c2ccccc2)c2ccc(C)cc2)s1 514386752 AOFRVDJASRLJHF-JTHBVZDNSA-N 517.742 5.066 0 20 KKAD O=C(NCc1ccccc1-c1ccc(CN2CCCC2)cc1)C1CCN(C(=O)c2ccc(F)cc2F)CC1 514405762 YZNHIGMOVYTYMC-UHFFFAOYSA-N 517.620 5.396 0 20 KKAD CCc1cc[n+](/C(C(=S)Nc2ccc(OC(F)F)cc2)=C(/O)c2[nH]c(C)c(C(C)=O)c2CC)cc1 920392984 GLNNTXBBENLVFE-UHFFFAOYSA-O 500.591 5.863 0 20 KKAD CCOC(=O)CCCN1c2cc3c(cc2[C@H](C)CC1(C)C)[C@@]1(OC(=O)c2ccccc21)c1ccc(Oc2cc(Cl)c(O)c(Cl)c2)cc1O3 1857523806 LUSCIMHITFMNOM-JDLYIZNLSA-N 688.604 9.495 0 20 KKAD COc1ccc(Cl)cc1NS(=O)(=O)c1cccc(C(=O)Nc2cccc(-c3nccs3)c2)c1 489659910 QMFRCGIGQZRQCA-UHFFFAOYSA-N 500.001 5.525 0 20 KKAD Cc1cc(/C(O)=C(/C(=S)Nc2ccc3c(c2)OC(F)(F)O3)[n+]2ccc(C(C)(C)C)cc2)c(C)n1C 920396679 OYNKPTNIHNBCIN-UHFFFAOYSA-O 500.591 5.872 0 20 KKAD O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)N(Cc1cccs1)c1ccc2c(c1)OCCO2 21250493 CQJGSOMMEKXBIS-UHFFFAOYSA-N 500.001 5.548 0 20 KKAD CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@H]([C@@](O)(CCCCOC)c2ccc(C)c(F)c2)C1 117355897 RVNSIBHPMAOHSL-QXTIUPHPSA-N 505.719 5.118 0 20 KKAD C[C@H](c1nnc(SCC(=O)N(Cc2ccco2)CC(F)(F)F)n1-c1ccccc1)N1CCCCC1 514301039 WQFMXPIVBLFAMP-GOSISDBHSA-N 507.582 5.090 0 20 KKAD O=C(c1ccc(Br)cc1)N1CCC(C(=O)N(Cc2nnc(-c3ccc(Cl)cc3)o2)C2CC2)CC1 514405012 QBEOJPUBDUGPNF-UHFFFAOYSA-N 543.849 5.196 0 20 KKAD CCC(CC)c1cc[n+](/C(C(=S)NCc2ccccc2)=C(/O)c2cccc(N3CCCC3=O)c2)cc1 912822591 IIOPYLCYYOJGTM-UHFFFAOYSA-O 500.688 6.006 0 20 KKAD O=C(O)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)cc(-c3ccc(-c4cc(-c5ccc(C(=O)O)cc5)cc(-c5ccc(C(=O)O)cc5)c4)c4ccccc34)c2)cc1 1848350111 HSYRWJHNMHTPQS-UHFFFAOYSA-N 760.798 11.635 0 20 KKAD COc1c(C(C)(C)C)cc(-c2cc3c(c4c2O[P@](=O)(O)Oc2c(-c5ccc(C(C)(C)C)c(OC)c5C(C)(C)C)cc5c(c2-4)CCCC5)CCCC3)cc1C(C)(C)C 1857791569 AUWIQHKTWPAJEA-UHFFFAOYSA-N 793.038 13.524 0 20 KKAD CCc1cccc(N/C(S)=C(/C(=O)c2ccc(NC(=O)C(C)C)cc2)[n+]2ccc3c(c2)CCCC3)c1 27294494 OXHXJZWEWONOIL-UHFFFAOYSA-O 500.688 6.061 0 20 KKAD CC1(C)C(/C=C/C=C/C=C/C=C2/N(CCCCCC(=O)O)c3ccc4cc(S(=O)(=O)O)ccc4c3C2(C)C)=[N+](CCCCCC(=O)O)c2ccc3cc(S(=O)(=O)O)ccc3c21 201994177 TXMMRDXOVKKYMF-UHFFFAOYSA-O 870.079 9.503 0 20 KKAD Cc1ccccc1NC(=O)Cc1nc(CSc2nnc([C@H](C)N3CCCCC3)n2-c2ccccc2)cs1 514302181 LYNBMCFXIIFGQF-NRFANRHFSA-N 532.739 6.053 0 20 KKAD Cc1ccc(C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@@]2(c3ccc(C)c(Cc4ccc(-c5ccc(F)cc5)s4)c3)O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1 2048529140 KKYLHWCPLSFCDL-KNWLSZNDSA-N 903.031 5.190 0 20 KKAD O=C(COC(=O)CSCc1nc(O)c2c(-c3ccccc3)csc2n1)Nc1ccc(Cl)cc1 762281167 JSMMFHVWDBVJBW-UHFFFAOYSA-N 500.001 5.132 0 20 KKAD c1ccc(N(c2ccc(-c3ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)cc2)c2ccc3c(c2)C(c2ccccc2)(c2ccccc2)c2ccccc2-3)cc1 2088642674 OOKXQZSUWOKITF-UHFFFAOYSA-N 820.124 12.564 0 20 KKAD O=S(=O)(N=P1(NS(=O)(=O)C(F)(F)F)Oc2c(-c3ccc4ccccc4c3)cc3ccccc3c2-c2c(c(-c3ccc4ccccc4c3)cc3ccccc23)O1)C(F)(F)F 2382215873 ZVRSZUHSDAJUFU-UHFFFAOYSA-N 862.766 12.307 0 20 KKAD O=C1C[C@@H](c2ccc(Oc3cc([C@H]4CC(=O)c5c(O)cc(O)cc5O4)ccc3O)cc2)Oc2cc(O)cc(O)c21 44404217 XEODGBSMXJKQNI-LOSJGSFVSA-N 542.496 5.420 0 20 KKAD biogenic CCc1ccccc1NC(=S)/C(=C(/O)c1cccc(N2CCCC2=O)c1)[n+]1ccc(C(C)(C)C)cc1 912832012 BJTDNDCVBNOTJD-UHFFFAOYSA-O 500.688 6.284 0 20 KKAD c1ccc2c(c1)Oc1ccccc1N2c1ccc(-c2nnc(-c3ccc(N4c5ccccc5Oc5ccccc54)cc3)o2)cc1 1542033329 GMYCTLAMROUHJF-UHFFFAOYSA-N 584.635 10.555 0 20 KKAD C[C@H](c1nnc(SCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)n1-c1ccccc1)N1CCCCC1 514295969 DHJQZLGJEKOQSQ-QPPBQGQZSA-N 533.698 5.041 0 20 KKAD Cc1cc(Br)c(NC(=O)CSc2nnc(-c3cccs3)n2C[C@H]2CCCO2)c(Br)c1 514375848 XOZHUHCPVWSRAV-CYBMUJFWSA-N 572.348 5.750 0 20 KKAD CCC(CC)c1cc[n+](/C(C(=S)N[C@H](C)c2ccc(Cl)cc2Cl)=C(/O)c2ccccc2)cc1 726570296 KWLBBOHQSNMKOG-GOSISDBHSA-O 500.515 7.747 0 20 KKAD Cc1cc(C)cc(-c2ccc3c4c2CC[C@@]42C[C@@H](c4cc(C)cc(C)c4)c4cccc(c42)O[P@](=O)(O)O3)c1 1857776852 ZKNMSMHQEMRZSR-UVMMSNCQSA-N 522.581 8.227 0 20 KKAD CC(=O)N(c1nc(COC(=O)c2csc(-c3ncccn3)n2)cs1)c1c(C)cc(C)cc1Cl 109132262 XMOJUOHDJOPIDU-UHFFFAOYSA-N 500.005 5.368 0 20 KKAD CCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21 150572487 LIZDKDDCWIEQIN-UHFFFAOYSA-O 918.079 6.815 0 20 KKAD COc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3cc(-c4ccc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)cc4)cc(-c4ccc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)cc4)c3)cc2)cc1 164662681 GMEQIEASMOFEOC-UHFFFAOYSA-N 988.197 17.149 0 20 KKAD CC[C@@H]1CCCCN1C(=O)CSc1nnc(-c2ccccc2Cl)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 514293906 URMLBSVRIYHHGS-HXUWFJFHSA-N 551.116 5.269 0 20 KKAD CCOc1cc(-c2nnc(S[C@H](C)C(=O)N3CCC[C@@H]3c3cccs3)o2)cc(OCC)c1OCC 514395382 JCQCQPCYRHKPHV-SJLPKXTDSA-N 517.673 5.839 0 20 KKAD CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCc2csc(-c3ccccn3)n2)c1 12263154 NNAHFFNTARWXGM-UHFFFAOYSA-N 500.001 5.041 0 20 KKAD COc1ccc(NC(=O)/C=C/c2nc3ccccc3s2)cc1S(=O)(=O)Nc1ccccc1Cl 15897922 WBCLIFRUENAIDI-OUKQBFOZSA-N 500.001 5.411 0 20 KKAD CCOc1cc(-c2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3OCCOC)o2)cc(OCC)c1OCC 514374755 GYMSNKUGCVOSRJ-UHFFFAOYSA-N 585.601 5.708 0 20 KKAD CNC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@H]1CCC[C@@H](NC(=O)c2ccc(Br)s2)C1 2048541411 PGSKODUPOMCUEJ-SJORKVTESA-N 538.471 5.196 0 20 KKAD c1ccc(N(c2ccc3c(c2)C(c2ccccc2)(c2ccccc2)c2ccccc2-3)c2ccc3c4ccccc4n(-c4ccccc4)c3c2)cc1 217562608 PUFNWHBCMIMTIH-UHFFFAOYSA-N 650.825 12.617 0 20 KKAD c1ccc(-n2c(-c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4cccc(-n5c6ccccc6c6ccccc65)c4)cc3)nc3ccccc32)cc1 261508923 YJFUHYWCCPFRKF-UHFFFAOYSA-N 676.823 12.554 0 20 KKAD COc1ccc([C@H]2CCCCCN2C(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)cc1 514387223 DKZKZKGDCQZTMK-HSZRJFAPSA-N 524.605 5.259 0 20 KKAD COc1cccc(NCc2nnc(SC[C@H](O)COc3cccc(C(C)=O)c3)n2C2CCCCC2)c1 514386874 GYOYKYMBFOFVMO-HSZRJFAPSA-N 510.660 5.139 0 20 KKAD O=C(O)c1cc(C(=O)O)cc(-c2cc(C(F)(F)F)c(-c3cc(C(=O)O)cc(C(=O)O)c3)cc2C(F)(F)F)c1 2048532653 ATQXZDQXUNQYHI-UHFFFAOYSA-N 542.340 5.851 0 20 KKAD O=Cc1ccc(-c2c3nc(c(-c4ccc(C=O)cc4)c4ccc([nH]4)c(-c4ccc(C=O)cc4)c4nc(c(-c5ccc(C=O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 150661627 LKNZAROPNWYSST-UHFFFAOYSA-N 726.792 10.574 0 20 KKAD CC(=O)O[C@H](C(=O)OC[C@@H]1CN(C(=O)OC(C)(C)C)c2cc(OCc3ccccc3)c3ccccc3c21)c1ccccc1 261508389 RXBOMYABMHHBFX-IEWVHIKDSA-N 581.665 7.105 0 20 KKAD O=C(Nc1ccccc1C(F)(F)F)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 514403652 WVFPJTGJLYOLHX-UHFFFAOYSA-N 514.875 5.417 0 20 KKAD CCc1ccc(N(C(C)=O)c2nc(CSc3nc4cc(S(=O)(=O)N5CCOCC5)ccc4n3CC)cs2)cc1 514375630 SUIFERJYHZVBCH-UHFFFAOYSA-N 585.777 5.073 0 20 KKAD O=C(O)c1ccc2c(c1)c1cc(C(=O)O)ccc1n2-c1cc(-n2c3ccc(C(=O)O)cc3c3cc(C(=O)O)ccc32)cc(-n2c3ccc(C(=O)O)cc3c3cc(C(=O)O)ccc32)c1 1857776114 JDNBJYOFDHODRA-UHFFFAOYSA-N 837.753 9.167 0 20 KKAD c1ccc(-c2cccc(-c3cccc(-c4cccc5c4c4ccccc4n5-c4ccc5c6ccccc6n(-c6cccc(-c7cccc(-c8ccccc8)c7)c6)c5c4)c3)c2)cc1 1857791424 IKGRJKQXZXATMB-UHFFFAOYSA-N 788.994 16.216 0 20 KKAD CCc1cc[n+](/C(C(=S)NC2CCN(Cc3ccccc3)CC2)=C(/O)c2cc(C)c(C)cc2C)cc1 920396746 QUGHMDXHNHKQPE-UHFFFAOYSA-O 500.732 5.927 0 20 KKAD Cc1c(-n2c(S[C@H](C)C(=O)N(C(C)C)C(C)C)nnc2-c2ccccc2Cl)c(=O)n(-c2ccccc2)n1C 514404628 KFHJMWISZOWXPI-HXUWFJFHSA-N 553.132 5.512 0 20 KKAD CC(=O)NCCc1ccc(/C(O)=C(/C(=S)Nc2ccccc2-c2ccccc2)[n+]2ccccc2)s1 725764520 YBLFNMKHFXHWKA-UHFFFAOYSA-O 500.669 5.705 0 20 KKAD CCc1ccc(Cl)c(CC)c1NC(=O)CCCSc1nnc(-c2cc(OC)c(OC)c(OC)c2)o1 514293438 UUCLFEWRLHMPLH-UHFFFAOYSA-N 520.051 6.052 0 20 KKAD O=C(Nc1ccc(S(=O)(=O)c2ccc(NC(=O)C3C[C@@H]4CCC[C@H](C3)C4=O)cc2)cc1)C1C[C@@H]2CCC[C@H](C1)C2=O 514382517 NZRNTVIWSYOUPG-QVGYUHCVSA-N 576.715 5.187 0 20 KKAD CCc1cccc[n+]1/C(C(=S)N[C@H](C)c1ccc(Cl)cc1Cl)=C(/O)c1ccc2c(c1)COC2 726569838 KRCDWCCXGJXTFK-MRXNPFEDSA-O 500.471 6.436 0 20 KKAD C[C@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCCCC1)c1nc(O)c2ccccc2n1 514374882 HBRVKFSURBTWAZ-FQEVSTJZSA-N 594.763 5.363 0 20 KKAD COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(C3CC3)n2C2CC2)cc1OC 514383000 DOQZSAGBCRTKII-LJQANCHMSA-N 509.657 5.039 0 20 KKAD O=C1CCCN1c1ccc(/C(O)=C(/C(=S)Nc2ccccc2C(F)(F)F)[n+]2cccc(O)c2)cc1 912788919 PJJNALUPLILRHZ-UHFFFAOYSA-O 500.522 5.149 0 20 KKAD C[C@@H](NC(=S)/C(=C(/O)c1ccc(N2CCCC2=O)cc1)[n+]1ccc(C(C)(C)C)cc1)c1ccccc1 917610593 VXVXCTSFNAVLMZ-OAQYLSRUSA-O 500.688 5.960 0 20 KKAD O=[P@]1(NS(=O)(=O)C(F)(F)F)OC2=C(c3c4c(cc(-c5ccc(-c6ccccc6)cc5)c3O1)CCCC4)[C@@H]1CCCC[C@H]1C=C2c1ccc(-c2ccccc2)cc1 1988181078 QYIBBZYFKNXDKG-CBXANFPKSA-N 793.844 12.137 0 20 KKAD Cn1ccnc1[C@@H](NC(=O)Nc1ccc(CC(=O)N2CCc3ccccc32)cc1)c1ccc(Cl)cc1 502590270 YRYUJTKCUVKQEI-SANMLTNESA-N 500.002 5.116 0 20 KKAD c1cc(-c2cc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)ncn2)cc(-n2c3ccccc3c3ccccc32)c1 205735902 LNNMKLNCLINVKV-UHFFFAOYSA-N 562.676 10.005 0 20 KKAD CC(=O)N(c1nc(CSc2nc3sc4c(c3c(=O)n2C)CCCC4)cs1)c1c(C)cc(C)cc1C 514373993 COCGIBSYJRVEEB-UHFFFAOYSA-N 524.737 6.232 0 20 KKAD CCCN(C(=O)[C@H](C)Sc1nnc(-c2cc(-c3ccccc3)nc3ccccc23)n1CC)[C@@H]1CCS(=O)(=O)C1 514395331 IHHGZZCRHWPVNL-RBBKRZOGSA-N 563.749 5.087 0 20 KKAD Cc1ccc2c(N)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1 1904268193 CUXNKFIOFUGOJJ-FQEVSTJZSA-N 526.641 6.186 0 20 KKAD CCc1cc[n+](/C(C(=O)c2ccc(NC(C)=O)cc2)=C(/S)Nc2ccc(SC(F)F)cc2)cc1 27066791 UQTGQPLSTIIZSI-UHFFFAOYSA-O 500.616 5.861 0 20 KKAD CCOP(=O)(Cc1ccc2c(c1)cc(C(=O)OCc1ccccc1)n2C(=O)OCc1ccccc1)OCC 200320481 KQNAREZPBYQUQI-UHFFFAOYSA-N 535.533 6.949 0 20 KKAD O=C(Nc1nc(COc2ccccc2)cs1)c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 842517272 INFDXYIWYDJRQT-UHFFFAOYSA-N 500.001 5.429 0 20 KKAD Cc1ccc(N/C(S)=C(/C(=O)c2ccc(N3CCCC3=O)cc2)[n+]2ccc(C(C)(C)C)cc2)c(C)c1 27176048 OJSAVUQPHKKASX-UHFFFAOYSA-O 500.688 6.066 0 20 KKAD CC(C)(C)OC(=O)NC1(C(=O)N[C@@H]2CC(=O)c3ccccc3N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2=O)CC1 68205991 YDTAZUGGIZWHTK-LJQANCHMSA-N 599.528 5.386 0 20 KKAD Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3ncc(Cc4ccc(Br)cc4)s3)c12 514404821 OAHRNIDKGSHHOT-GOSISDBHSA-N 586.537 5.039 0 20 KKAD OCc1ccc[n+](/C(C(=S)NCCc2ccc(Cl)cc2Cl)=C(/O)c2ccc3c(c2)CCC3)c1 726572811 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CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[P@](=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@H](O)c1cccc2c1OCO2 407986885 OLVSZADYJVTJMU-XVNYVLODSA-N 508.636 7.554 0 20 KKAD Cc1ccccc1NC(=O)Cc1nc(CSc2nc3sc4c(c3c(=O)n2C[C@H]2CCCO2)CCCC4)cs1 514375379 PGGMCSTYOOTMBK-LJQANCHMSA-N 566.774 5.754 0 20 KKAD Cc1ccc(/C(O)=C(/C(=S)N[C@@H](C)c2ccc(Cl)cc2Cl)[n+]2ccc(C(C)(C)C)cc2)cc1 726571671 WLJIGPRGZIOSSC-SFHVURJKSA-O 500.515 7.449 0 20 KKAD O=C(O)c1ccc2cc(-c3cc(-c4cc(-c5ccc6cc(C(=O)O)ccc6c5)cc(-c5ccc6cc(C(=O)O)ccc6c5)c4)cc(-c4ccc5cc(C(=O)O)ccc5c4)c3)ccc2c1 2048532618 TWYWKIJGFCITIK-UHFFFAOYSA-N 834.880 13.427 0 20 KKAD O/C(=C(/C(=S)NC1CCOCC1)[n+]1ccc(Cc2ccccc2)cc1)c1ccc(Cl)c(Cl)c1 727815342 DLVWLTRIWHNWFN-UHFFFAOYSA-O 500.471 5.852 0 20 KKAD CC(=O)N1CCN(C[C@H](O)C[P@](=O)(O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)CC1 407987058 WOJXCOPRZJDAKW-MRXRVSEISA-N 542.742 5.659 0 20 KKAD COC(=O)c1cc(Cl)ccc1NC(=O)CSCc1nc(O)c2c(-c3ccccc3)csc2n1 500770002 ASGWISUHNYRRTC-UHFFFAOYSA-N 500.001 5.376 0 20 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O=[P@]1(NS(=O)(=O)C(F)(F)F)OC2=C(c3c4c(cc(-c5ccc(-c6ccccc6)cc5)c3O1)CCCC4)[C@H]1CCCC[C@H]1C=C2c1ccc(-c2ccccc2)cc1 1988181080 QYIBBZYFKNXDKG-TXJWTYSUSA-N 793.844 12.137 0 20 KKAD CC(C)[C@H]1CC[C@H](C)C[C@H]1O[P@](=O)(C[C@H](O)CN1CCOCC1)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C 407986899 PDUVASMJZRPEOU-GIPQCGNUSA-N 501.689 5.827 0 20 KKAD CC[C@@H](c1nnc(S[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)n1CCN1CCOCC1)N(C)C 514375849 WRFGBOQBLORXAW-BJKOFHAPSA-N 576.689 5.114 0 20 KKAD c1csc(-c2nnc(SCCCSc3nnc(-c4cccs4)n3C[C@@H]3CCCO3)n2C[C@@H]2CCCO2)c1 514385229 DPYDMOLCUUHLTJ-OALUTQOASA-N 574.823 5.959 0 20 KKAD CCCCn1c(CCC(=O)N2CCc3sccc3[C@H]2c2cccs2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 514395680 QHMOFDPVSULMRH-LJAQVGFWSA-N 598.816 5.087 0 20 KKAD CCC(CC)c1cc[n+](/C(C(=S)Nc2ccc(C)cc2)=C(/O)c2cccc(N3CCCC3=O)c2)cc1 912822122 MWAKRPPWVXCPBC-UHFFFAOYSA-O 500.688 6.636 0 20 KKAD C[N+](C)=c1ccn(/C(C(=S)Nc2ccccc2C(F)(F)F)=C(/O)c2ccc(C(C)(C)C)cc2)cc1 916202157 GZIBIPLVMZFYPK-UHFFFAOYSA-O 500.610 6.160 0 20 KKAD 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O=C(CSc1nc2ccccc2c(=O)n1C1CCCC1)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1 514385683 QWOIVWLODMGRTM-UHFFFAOYSA-N 536.057 5.498 0 20 KKAD CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4-5)cc3)cc21 2090658139 ZLNZEDOPDVYDFS-UHFFFAOYSA-N 753.989 15.160 0 20 KKAD CC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(N3C[C@H](C4CCCCC4)N=C3C3=N[C@@H](C4CCCCC4)CN3c3cc(-c4ccc(C(C)(C)C)cc4)cc(-c4ccc(C(C)(C)C)cc4)c3)c2)cc1 2332241122 MJQLKLDHMVIYIU-CEOZETRISA-N 983.486 18.580 0 20 KKAD Brc1nn([C@H]2CCCCO2)c2ccc(-c3ncn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)cc12 115831262 IKTCSAUEARYYCW-SSEXGKCCSA-N 590.525 7.597 0 20 KKAD CCCC(CCC)[C@@H]1OC(C(C)(C)C2=N[C@H](c3ccccc3)[C@@H](C(CCC)CCC)O2)=N[C@@H]1c1ccccc1 2382215632 AQZVCIHETKFHMD-ANLCFORVSA-N 530.797 9.523 0 20 KKAD c1cnc2c(OCCN(CCOc3cccc4cccnc34)CCOc3cccc4cccnc34)cccc2c1 196496298 YUIDVTGIEAJZRA-UHFFFAOYSA-N 530.628 6.170 0 20 KKAD CCc1ccccc1N(C(C)=O)c1nc(CSc2nnc(-c3cccc(S(=O)(=O)N4CCCC4)c3)n2CC)cs1 514375498 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CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@@](=O)([C@H](NCc1ccccc1)c1ccccc1)[C@@H](NCc1ccccc1)c1ccccc1 407987020 RAPFOZGIGRNWEG-GNSRZAMVSA-N 594.780 9.719 0 20 KKAD O=C(CSc1n[nH]c(COc2ccc(Cl)cc2)n1)Nc1ccc(NC(=O)c2cccs2)cc1 504270823 IVFRAFRICSZBTH-UHFFFAOYSA-N 500.005 5.082 0 20 KKAD CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)CSc2nnc(-c3cccs3)n2C[C@@H]2CCCO2)nc1C 514291311 DVOHMGZFTHPUAN-FQEVSTJZSA-N 583.761 5.453 0 20 KKAD Cc1cc[n+](/C(C(=S)NCCc2ccc(Cl)cc2Cl)=C(/O)c2ccc(C(C)(C)C)cc2)cc1 726572934 KTCIVQLZMZGRAA-UHFFFAOYSA-O 500.515 6.930 0 20 KKAD c1ccc([C@H]([C@@H](c2ccccc2)N2Cc3ccc4ccccc4c3-c3c(ccc4ccccc34)C2)N2Cc3ccc4ccccc4c3-c3c(ccc4ccccc34)C2)cc1 198602538 ZAWDGAJPEFTJPD-YZCGSYMESA-N 769.004 14.447 0 20 KKAD Cc1ccc2nc(-c3cccnc3)cc(C(=O)N3CCCN(C(=O)Nc4cccc(Cl)c4)CC3)c2c1 730542009 ZVKDCWBKTXNGHX-UHFFFAOYSA-N 500.002 5.639 0 20 KKAD COc1cc(-c2nnc(S[C@@H](C)c3nc(O)c4c5c(sc4n3)C[C@@H](C)CC5)o2)cc(OC)c1OC 514375454 QSDNSRYIAYPJCO-RYUDHWBXSA-N 514.629 5.451 0 20 KKAD COc1cccc(NCc2nnc(SCC(=O)NCCc3ccc(OC(F)F)cc3)n2C2CCCCC2)c1 514386536 RJODVVDXUBYXEK-UHFFFAOYSA-N 545.656 5.456 0 20 KKAD CCN(CC)C(=O)c1cccc(NC(=O)[C@H](C)Sc2nnc(CN3CCCC3)n2-c2ccc(Cl)cc2)c1 514395721 RHGURJWRUITNDY-IBGZPJMESA-N 541.121 5.118 0 20 KKAD O=P1(O)Oc2c(-c3cccc4ccccc34)ccc3c2C2(CC3)CCc3ccc(-c4cccc5ccccc45)c(c32)O1 198551803 UFZPMUOQEHOLDQ-UHFFFAOYSA-N 566.593 9.377 0 20 KKAD CC(C)C(=O)Nc1nc(=O)c2ncn([C@H]3CN(C(c4ccccc4)(c4ccccc4)c4ccccc4)C[C@@H](CO[P@](=O)(Cl)N(C)C)O3)c2[nH]1 162440254 JEXKEVAZWLLEBW-MLQUACKCSA-N 704.168 5.831 0 20 KKAD in-vitro CCCCn1c(N)c(N(CC(C)C)C(=O)CCC(=O)N(c2ccc(OCC)cc2)c2nc3ccccc3s2)c(O)nc1=O 514293491 REQSXTVYSJOZSZ-UHFFFAOYSA-N 606.749 5.474 0 20 KKAD C[C@H](Sc1nnc(CN2CCCCC2)n1Cc1ccccc1)C(=O)Nc1ncc(Cl)cc1Cl 514381972 CIBHULQZLJGFBG-INIZCTEOSA-N 505.475 5.133 0 20 KKAD CC(=O)Nc1ccc(C(=O)OC[C@H]2O[C@@H](OC(=O)c3ccc(NC(C)=O)cc3)[C@H](OC(=O)c3ccc(NC(C)=O)cc3)[C@@H](OC(=O)c3ccc(NC(C)=O)cc3)[C@H]2OC(=O)c2ccc(NC(C)=O)cc2)cc1 2171560577 BVANEDBVNJIBTQ-PSQCDDBXSA-N 985.956 5.894 0 20 KKAD COc1ccc(-c2csc(NC(=O)c3ccc(Cl)c(NC(=O)c4cccs4)c3)n2)cc1OC 22065081 DRWPFUQDWJQUDZ-UHFFFAOYSA-N 500.001 6.047 0 20 KKAD CCCNC(=O)CSc1nnc(SCc2csc(N(C(C)=O)c3cccc(C)c3C)n2)s1 514376911 SLJVHSIGGCCKGX-UHFFFAOYSA-N 507.732 5.207 0 20 KKAD COc1cc(NC(=O)c2ccccc2SCC(=O)NC23CC4CC(CC(C4)C2)C3)cc(OC)c1OC 514377620 CCYHCFQGMSWROR-UHFFFAOYSA-N 510.656 5.142 0 20 KKAD Cc1cc(C)n([C@H](C)C(=O)Nc2ccc(NC(=O)N[C@@H](c3nc(C4CC4)no3)C(C)C)cc2Cl)n1 524374014 NLYFTVKUNFQMJB-FOIQADDNSA-N 500.003 5.132 0 20 KKAD CCC(CC)c1cc[n+](/C(C(O)=c2ccc3c(c2)CCC(=O)N=3)=C(/S)Nc2ccc(C)cc2C)cc1 912801278 JHPIFZVFAHPSTE-UHFFFAOYSA-O 500.688 5.121 0 20 KKAD CCC(CC)c1cc[n+](/C(C(=S)N[C@@H](C)c2ccccc2)=C(/O)c2cc(Cl)ccc2Cl)cc1 917614254 WAOYYOFQEVVMRW-SFHVURJKSA-O 500.515 7.747 0 20 KKAD Cc1cc(NC(=O)c2cccc(-c3c(N)ncnc3NC[C@H]3CCN(C(=O)OC(C)(C)C)C[C@H]3O)c2)ccc1C(C)C 953123469 QELZTFATNKIERN-ZEQKJWHPSA-N 574.726 5.440 0 20 KKAD C[Sn](C)(C)c1ccc(/C=C/c2ccc([Sn](C)(C)C)s2)s1 201583767 NDHZYIWVQSXGQE-BPLSXZKWSA-N 517.924 5.070 0 20 KKAD COc1ccc(-c2nnc(SC[C@H](O)CO[C@H](C)c3ccc(Cl)cc3)n2C[C@H]2CCCO2)cc1 514379095 LKXQJJSYDTZHLT-ODOSVJCGSA-N 504.052 5.017 0 20 KKAD COc1ccc(C)cc1NC(=O)[C@H](Sc1nnc(N2CCCCC2)n1C[C@@H]1CCCO1)c1ccccc1 514393181 QCEKZXWSUQJNSZ-WIOPSUGQSA-N 521.687 5.237 0 20 KKAD C[C@H]1c2[nH]c3ccccc3c2[C@H](c2ccccc2Cl)CN1C(=O)Nc1cccc(N2CCNC2=O)c1 642633498 MHAKPZIYOQYOMS-JTSKRJEESA-N 500.002 6.092 0 20 KKAD CC(=O)NCCc1ccc(C(=O)/C(=C(/S)Nc2ccc(C)cc2C)[n+]2ccc3c(c2)CCCC3)cc1 27176602 JJWLBTQRBWDGBX-UHFFFAOYSA-O 500.688 5.199 0 20 KKAD CCc1ccccc1N/C(S)=C(/C(=O)c1ccc(N2CCCC2=O)cc1)[n+]1ccc(C(C)(C)C)cc1 27290943 UUNMGVMWDSGPAL-UHFFFAOYSA-O 500.688 6.012 0 20 KKAD COc1ccccc1-c1csc(NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3Cl)c2)n1 31981911 GHYCLGPBVJYELA-UHFFFAOYSA-N 500.001 5.525 0 20 KKAD CC(=O)N(c1nc(CSc2nnc(-c3cccs3)n2C[C@@H]2CCCO2)cs1)c1c(C)cc(C)cc1C 514374997 JOHWLPBAYFYGAK-NRFANRHFSA-N 539.752 6.544 0 20 KKAD O/C(=C(/C(=S)Nc1cccc(Cl)c1)[n+]1ccc(Cc2ccccc2)cc1)c1ccc2c(c1)COC2 746021345 XGBVTBPUWKCRAP-UHFFFAOYSA-O 500.043 6.572 0 20 KKAD c1cc2c(c(P(C3CCCCC3)C3CCCCC3)c1)-c1c(cccc1P(C1CCCCC1)C1CCCCC1)OCCCO2 1988187941 VLHNMQQAWCZENU-UHFFFAOYSA-N 618.823 11.060 0 20 KKAD CCCC[C@@H](c1ccc(-c2ccc(F)cc2)s1)c1cc([C@H]2O[C@@H](COC(C)=O)[C@H](CC(=O)O)[C@H](CC(=O)O)[C@@H]2CC(=O)O)ccc1C 2048529102 HYVBRTAHAMNDJZ-ZPHBYGAQSA-N 668.780 7.460 0 20 KKAD CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)N(C[C@@H]3CCCO3)c3nc(-c4ccc(Br)cc4)cs3)CC2)c1 514297068 WMQSFVFIVVGHRK-DEOSSOPVSA-N 632.602 5.388 0 20 KKAD O=C(c1ccc(C(F)(F)F)cc1)N1CCC(C(=O)N(C[C@H]2CCCO2)c2nc3ccccc3s2)CC1 514404416 GUUWFWPYBCATRB-HXUWFJFHSA-N 517.573 5.380 0 20 KKAD CCc1cccc[n+]1/C(C(=S)Nc1ccc(Cl)nc1)=C(/O)c1ccc(NC(C)=O)c(SC)c1 727159582 KYELJFHEGJXZRI-UHFFFAOYSA-O 500.069 5.589 0 20 KKAD N[C@H](CCC(=O)N[C@H](CSC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(CC(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 1857776676 ONRPQKKYGVSVNZ-KKLWWLSJSA-N 751.814 5.208 0 20 KKAD Nc1ccc(C2=CC(c3ccc(N)cc3)=C3C=Cc4c(-c5ccc(N)cc5)cc(-c5ccc(N)cc5)c5c4[C@H]3C2=CC5)cc1 2088642667 GKNNZVARYXIKNG-LDLOPFEMSA-N 568.724 8.493 0 20 KKAD c1ccc(P(C23C[C@H]4C[C@H](C2)C[C@@H](C3)C4)C23C[C@H]4C[C@H](C2)C[C@@H](C3)C4)c(N2Cc3ccc4ccccc4c3-c3c(ccc4ccccc34)C2)c1 2332241211 DSTQJVVKDPNAIB-OOTHVRBSSA-N 671.909 12.225 0 20 KKAD Cc1cc(C)c(C(=O)/C(=C(\S)Nc2ccc(SC(F)F)cc2)[n+]2ccc(N(C)C)cc2)cc1C 28781571 BNDBCURKYLXZRR-UHFFFAOYSA-O 500.660 6.331 0 20 KKAD CCOC(=O)c1nc(N(CCc2ccccc2)C(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)sc1C 514383087 CIMVKLOFRLTCDG-UHFFFAOYSA-N 584.536 5.519 0 20 KKAD COc1cccc(NCc2nnc(S[C@@H](C)C(=O)c3[nH]c(C)c(C(C)=O)c3C)n2C2CCCCC2)c1 514401545 YQHOIYPQWLYFPX-IBGZPJMESA-N 509.676 5.915 0 20 KKAD COc1ccc([C@@H]2SC[C@H](NC(=O)[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(C)C)[C@H]2C(=O)O)c(OC)c1 1911530835 HYOCLBUVPYODEB-XQVPNCLKSA-N 604.725 5.241 0 20 KKAD CC1=C(/C=C/C(C)=C/C=C\C(C)=C\COC(=O)/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1 2382215021 QNCTWCFXYGJGKU-WIQDQLFKSA-N 568.886 11.593 0 20 KKAD Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3nc(-c4ccc(Cl)s4)cs3)c12 514382495 NGROELXLXAFXPY-CYBMUJFWSA-N 534.088 5.067 0 20 KKAD COc1cc(OC)c(-c2c(OC)cc(OC)cc2P(C(C)C)C(C)C)c(P(C(C)C)C(C)C)c1 1988187933 QVWIWBONCTXQGN-UHFFFAOYSA-N 506.604 7.236 0 20 KKAD CC(C)Cc1ccc([C@@H](C)C(=O)OCCOCCOCCOCCOC(=O)[C@H](C)c2ccc(CC(C)C)cc2)cc1 149301163 ARAGFSUIHFAIRQ-VSGBNLITSA-N 570.767 6.127 0 20 KKAD CC(C)(C)OC(=O)n1cc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)N2C[C@@H](C(=O)O)OC2(C)C)c2ccccc21 253486190 VHFFWLZYMVKHDX-SMCANUKXSA-N 653.732 5.922 0 20 KKAD O=C(NCc1ccccc1-c1ccc(Cn2ccnc2)cc1)Nc1cc(N2CCCC2=O)ccc1Cl 509519374 JRZBBXQIHOUZFW-UHFFFAOYSA-N 500.002 5.700 0 20 KKAD CCCCOc1ccc(C(=C(c2ccccc2)c2ccc(Br)cc2)c2ccc(OCCCC)cc2)cc1 1911925528 WXTCXDWDBVRCNI-UHFFFAOYSA-N 555.556 9.814 0 20 KKAD Cc1nc(C)c(-c2nnc(SCC(=O)N3N=C(c4ccc(Cl)cc4)C[C@H]3c3ccco3)o2)s1 630095729 ZEMXCXLFEQBBTL-KRWDZBQOSA-N 500.005 5.526 0 20 KKAD CC(=O)Nc1cccc(NC(=S)/C(=C(/O)c2ccc3c(c2)CCCC3)[n+]2ccc(C(C)(C)C)cc2)c1 913138603 CCHGHOFADPSOON-UHFFFAOYSA-O 500.688 6.432 0 20 KKAD COc1c(C(C)(C)C)cc([C@@H](c2cc3c(cc2P(C2CCCCC2)C2CCCCC2)OCCO3)N(C)[S@](=O)C(C)(C)C)cc1C(C)(C)C 2382215229 UYHGGNNMWVTTLG-XOCJQASRSA-N 698.007 10.317 0 20 KKAD CCn1c(SCc2csc(N(C(C)=O)c3ccc(C)cc3C)n2)nnc1-c1cccc(S(=O)(=O)N2CCCC2)c1 514405122 PVUMTDPCILHTIH-UHFFFAOYSA-N 596.804 5.800 0 20 KKAD COc1cccc(N/C(S)=C(/C(=O)c2ccc(N3CCCC3=O)cc2)[n+]2ccc3c(c2)CCCC3)c1 27166804 KJJJACZCDMYMAH-UHFFFAOYSA-O 500.644 5.039 0 20 KKAD C[C@H](Sc1nnc(COc2ccccc2Cl)n1C1CC1)C(=O)Nc1ccc2c(c1)OCCCO2 514395775 SQJTZLWMLSXSCQ-HNNXBMFYSA-N 501.008 5.126 0 20 KKAD CC(C)c1c(C(=O)Nc2ccc3c(c2)CCC(=O)N3Cc2ccc(Cl)cc2)cnn1-c1ccccn1 520968418 JSIYAPIUYJUGFZ-UHFFFAOYSA-N 500.002 5.776 0 20 KKAD CCn1ncc2c(C(=O)N3CCC([C@H]4C(=O)Nc5cc(Cl)ccc54)CC3)cc(-c3ccccc3)nc21 589589276 OFJVOGSJDNROLZ-RUZDIDTESA-N 500.002 5.360 0 20 KKAD CCc1cccc[n+]1/C(C(=S)Nc1c(Cl)ccc(C)c1Cl)=C(/O)c1ccc(C(C)(C)C)cc1 728557451 BILPYKINUNPXPU-UHFFFAOYSA-O 500.515 7.773 0 20 KKAD COc1cc2c(cc1C=O)-c1cc(C=O)c(OC)cc1C21c2cc(OC)c(C=O)cc2-c2cc(C=O)c(OC)cc21 2048532902 ODTPQXHYOCLCMG-UHFFFAOYSA-N 548.547 5.315 0 20 KKAD COc1ccccc1N/C(S)=C(/C(=O)c1ccc(N2CCCC2=O)cc1)[n+]1ccc2c(c1)CCCC2 27052818 WIDIYPCTBODGFE-UHFFFAOYSA-O 500.644 5.039 0 20 KKAD COc1ccc(C)cc1/C(O)=C(/C(=S)Nc1ccc(Cl)cc1Cl)[n+]1ccc2c(c1)CCCC2 748293190 UUPZZWKQWBVEOA-UHFFFAOYSA-O 500.471 6.800 0 20 KKAD CC(=O)OC[C@@H]1O[C@H](c2cccc(Cc3ccc(-c4ccc(F)cc4)s3)c2C)[C@@H](CC(=O)O)[C@@H](CC(=O)O)[C@H]1CC(=O)O 2048529310 SJTRYQODUCEKDI-SMKWPTQGSA-N 612.672 5.729 0 20 KKAD CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Nc4ccc(Cl)c(C(F)(F)F)c4)c(C(F)(F)F)c3)cc2)ccn1 2048529707 ZUSDRKZARATXPL-UHFFFAOYSA-N 623.941 8.312 0 20 KKAD CN([C@@H](c1ccc2c(c1)C1c3ccccc3C2c2ccccc21)c1cc2c(cc1P(C(C)(C)C)C(C)(C)C)C(C)(C)CCC2(C)C)[S@](=O)C(C)(C)C 2088642702 WJYNDFXKXKWTOD-DKERJAGPSA-N 732.071 12.210 0 20 KKAD CN(C(=O)c1ccc(Cl)cc1)c1ccc(NC(=O)NCc2nn(-c3ccccc3)c3c2CCC3)cc1 510675640 REEAARUENIEBHA-UHFFFAOYSA-N 500.002 5.613 0 20 KKAD COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)CSc1nnc(-c3cccs3)n1C[C@H]1CCCO1)CC2 514290863 CIDAGGVHBQQAAV-SKCUWOTOSA-N 576.744 5.469 0 20 KKAD CCCc1cc[n+](/C(C(=O)c2ccc(C)c([N+](=O)[O-])c2)=C(/S)Nc2ccc(OC(F)F)cc2)cc1 24078795 JFFAUZRFWRKOGU-UHFFFAOYSA-O 500.547 5.796 0 20 KKAD CCc1ccccc1N/C(S)=C(/C(=O)c1ccc(NC(=O)C(C)C)cc1)[n+]1ccc2c(c1)CCCC2 27291292 VKHTZPCVIKDDLG-UHFFFAOYSA-O 500.688 6.061 0 20 KKAD COc1ccc(C)cc1NC(=O)[C@H](Sc1nnc(N2CCCCC2)n1C[C@H]1CCCO1)c1ccccc1 514393179 QCEKZXWSUQJNSZ-RCZVLFRGSA-N 521.687 5.237 0 20 KKAD COc1cccc(NCc2nnc(SC[C@@H](O)COc3cccc(C(C)=O)c3)n2C2CCCCC2)c1 514386875 GYOYKYMBFOFVMO-QHCPKHFHSA-N 510.660 5.139 0 20 KKAD Cc1ccc(O)c[n+]1/C(C(=S)NCCc1ccc(Cl)cc1Cl)=C(/O)c1ccc2c(c1)CCC2 726572601 DFUMHZLDWWVEQD-UHFFFAOYSA-O 500.471 5.827 0 20 KKAD CCCC[C@@H](CC)Cc1sc(-c2c3cc([Sn](C)(C)C)sc3c(-c3cc(Cl)c(C[C@H](CC)CCCC)s3)c3cc([Sn](C)(C)C)sc23)cc1Cl 1857791253 VXLARDDMGOLESE-FWRZIPKDSA-N 973.484 15.488 0 20 KKAD NC(=O)[C@@H]1CC[C@@H](N(OCc2ccccc2)C(=O)OCC2c3ccccc3-c3ccccc32)CN1C(=O)OCC1c2ccccc2-c2ccccc21 2048532275 TXCOYCGRECTTBE-VFHLRKMQSA-N 693.800 7.637 0 20 KKAD Cc1ccc(NC(=O)CSc2nnc(NC(=O)c3cc(-c4ccc(Cl)cc4)on3)s2)c(C)c1 484329591 IYLCHMWISCUHHM-UHFFFAOYSA-N 500.005 5.446 0 20 KKAD Cc1cc[n+](/C(C(=S)N[C@H](C)c2ccc(Cl)cc2Cl)=C(/O)c2ccc(CC(C)C)cc2)cc1 726569150 BPFCOSDFGUMUHG-LJQANCHMSA-O 500.515 7.350 0 20 KKAD Cc1cc[n+](/C(C(=S)N[C@H](C)c2ccc(Cl)cc2Cl)=C(/O)c2ccc(C(C)(C)C)cc2)cc1 726571711 XFXLHEDAMLLQGK-GOSISDBHSA-O 500.515 7.449 0 20 KKAD Cc1ccc(Cl)c(NC(=S)/C(=C(/O)c2ccc3c(c2)CCCC3)[n+]2cc(O)ccc2C)c1Cl 728558504 NVIKBXGAHBZROO-UHFFFAOYSA-O 500.471 6.805 0 20 KKAD O=C(O)c1cc(C(=O)O)cc(C2=C(c3cc(C(=O)O)cc(C(=O)O)c3)SC(=C3SC(c4cc(C(=O)O)cc(C(=O)O)c4)=C(c4cc(C(=O)O)cc(C(=O)O)c4)S3)S2)c1 2382215961 WLLNJRQGVHYEST-UHFFFAOYSA-N 860.830 7.711 0 20 KKAD O/C(=C(/C(=S)NCc1cccc(C(F)(F)F)c1)[n+]1cccc(O)c1)c1cc(Cl)ccc1Cl 726569667 FAYKSXYUTHYLIM-UHFFFAOYSA-O 500.349 6.006 0 20 KKAD CC(=O)c1ccc(S(=O)(=O)c2c(C)c(C(=O)O)n(CCCOc3cc(C)c(Cl)c(C)c3)c2C)cc1 2048541328 MKUKBCVJQXCFKM-UHFFFAOYSA-N 518.031 5.578 0 20 KKAD C[C@@H](NC(=O)N(C)Cc1cn(Cc2ccccc2Cl)nc1-c1ccccc1)c1nnc2ccccn12 503988335 XSMILLMKBXANAS-LJQANCHMSA-N 500.006 5.197 0 20 KKAD COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ccnc43)[C@@H](F)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1 725326986 NMSISADJXAZFIV-QCGIBSLYSA-N 674.729 6.306 0 20 KKAD CC(=O)Nc1cccc(NC(=S)/C(=C(/O)c2ccc(CC(C)C)cc2)[n+]2ccc3c(c2)CCCC3)c1 917609535 ZRASXVNTIIXWAB-UHFFFAOYSA-O 500.688 6.333 0 20 KKAD O=C(Nc1ccc(Cl)cc1)C(/N=N\c1ccc(Cl)c(Cl)c1)=N\Nc1ccc(Cl)c(Cl)c1 100401080 AUDGLMMVURLJQL-AKMUCKKWSA-N 515.615 8.102 0 20 KKAD O=C(NCc1cnn(Cc2ccccc2)c1)Nc1ccc2c(c1)CCC(=O)N2Cc1ccc(Cl)cc1 521062144 ZUIKKKDLWQQNCR-UHFFFAOYSA-N 500.002 5.386 0 20 KKAD C(CP(C1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)NCCP(C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3 2332237501 ASZJVDVBEUUQMY-XOUQYDMCSA-N 673.991 11.271 0 20 KKAD COc1ccc(C(c2ccccc2)(c2ccccc2)C(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)cc1 231439668 VZRTVOLNNZZGSI-UHFFFAOYSA-N 546.710 9.073 0 20 KKAD C[C@@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCCCC1)c1nc(O)c2ccccc2n1 514374883 HBRVKFSURBTWAZ-HXUWFJFHSA-N 594.763 5.363 0 20 KKAD CCCCN(C(=O)CSc1nnc(COc2ccccc2Cl)n1C(CC)CC)c1c(O)nc(=O)n(CCC)c1N 514291322 DAOBUSUXTHHJSP-UHFFFAOYSA-N 592.166 5.052 0 20 KKAD CCc1nc(C(=O)N2c3ccccc3CC[C@@H]2C(=O)Nc2ccccc2C)nn1-c1ccccc1Cl 524164300 VEABREHXOMAYFF-XMMPIXPASA-N 500.002 5.392 0 20 KKAD CCc1cccc[n+]1/C(C(=S)Nc1ccc(Cl)cc1Cl)=C(/O)c1sc2ccccc2c1C 912828312 RXMMJDYMJNBKIX-UHFFFAOYSA-O 500.496 7.690 0 20 KKAD COc1ccc(OC)c([C@@H]2CCCN2C(=O)Nc2ccc(C)c(NC(=O)N3CCC[C@@H]3c3cc(OC)ccc3OC)c2)c1 514382696 ASHHKBCTDGZSCY-URLMMPGGSA-N 588.705 6.767 0 20 KKAD C[C@]1(CC(=O)Nc2nccs2)NCCc2cc(OC[C@H]3CCCCO3)c(Oc3ccc(-c4ccc(C(=O)O)cc4)c(F)c3)cc21 2048541306 QSQMEZHJQDPPNQ-QCBOHVIISA-N 631.726 6.777 0 20 KKAD CCCCCCCCOc1ccc(N(c2ccc(Br)cc2)c2ccc(OCCCCCCCC)cc2)cc1 143075412 QBNHEFCSCOQPRP-UHFFFAOYSA-N 580.651 11.398 0 20 KKAD CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)N(C[C@H]3CCCO3)c3nc(-c4ccc(Br)cc4)cs3)CC2)c1 514297073 WMQSFVFIVVGHRK-XMMPIXPASA-N 632.602 5.388 0 20 KKAD O=C(CSc1nnc(N2CCCCC2)n1Cc1ccco1)N1N=C(c2cccs2)C[C@@H]1c1ccco1 514404873 LUULUBDWCMSILU-HXUWFJFHSA-N 522.656 5.034 0 20 KKAD C[C@@H](NC(=S)/C(=C(/O)c1cccc(N2CCCC2=O)c1)[n+]1ccc(C(C)(C)C)cc1)c1ccccc1 917610540 TZJCERUDPXLDHF-OAQYLSRUSA-O 500.688 5.960 0 20 KKAD CC(=O)N1CCN(C[C@H](O)C[P@](=O)(O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)CC1 407987050 WOJXCOPRZJDAKW-ALRPQQHQSA-N 542.742 5.659 0 20 KKAD Cc1c(NC(=O)NC[C@H](c2ccccc2Cl)c2c[nH]c3ccccc23)c(=O)n(-c2ccccc2)n1C 642385685 IVEWJPSOIZYNPB-JOCHJYFZSA-N 500.002 5.573 0 20 KKAD O/C(=C(/C(=S)NCc1cccc(C(F)(F)F)c1)[n+]1cccc(O)c1)c1ccc(Cl)cc1Cl 726570683 QXORRIHBRPHKIC-UHFFFAOYSA-O 500.349 6.006 0 20 KKAD O=C(CSc1ccc(F)cc1F)N[C@H]1CCc2nc(NC(=O)c3sccc3Cl)sc2C1 1820884777 VTERNSBHRBFSMU-NSHDSACASA-N 500.017 5.154 0 20 KKAD CCCC[C@@H](CC)Cc1ccc(-c2c3cc([Sn](C)(C)C)oc3c(-c3ccc(C[C@H](CC)CCCC)s3)c3cc([Sn](C)(C)C)oc23)s1 1988178563 DDAQRPJWHQOKOD-QCQFKTFOSA-N 872.458 13.244 0 20 KKAD CC(C)C(=O)O[C@@H]1[C@H](OC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@@H](OC(=O)C(C)C)O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1 2171560593 HBUNHXAYANEHMS-RUEZBPGOSA-N 702.841 6.623 0 20 KKAD CC(=O)NCCc1ccc(C(=O)/C(=C(/S)Nc2ccc(C)c(C)c2)[n+]2ccc3c(c2)CCCC3)cc1 27090601 KODJRPKROKWSDW-UHFFFAOYSA-O 500.688 5.199 0 20 KKAD CC(C)c1cccc(C(C)C)c1NC(=S)/C(=C(/O)c1ccc(N2CCCC2=O)cc1)[n+]1ccccc1 917609321 UGMWIGNPWYIJNG-UHFFFAOYSA-O 500.688 6.671 0 20 KKAD CC(C)(C)c1cc(CN2[C@@H]3CCCC[C@H]3N(Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3)[PH]2=O)cc(C(C)(C)C)c1 2048556810 RNPUIJMRPRFGBG-ROJLCIKYSA-N 564.839 9.895 0 20 KKAD c1ccc(-c2ccc(O[B-](Oc3ccc(-c4ccccc4)cc3)(Oc3ccc(-c4ccccc4)cc3)Oc3ccc(-c4ccccc4)cc3)cc2)cc1 261507522 JOAYRZGCUKHCAM-UHFFFAOYSA-N 687.624 12.406 0 20 KKAD COCCn1c(SCc2csc(CC(=O)Nc3ccccc3C)n2)nc2sc3c(c2c1=O)CCCC3 514374115 IMIDIPZGPHQANY-UHFFFAOYSA-N 540.736 5.222 0 20 KKAD Cc1cccc(C)c1NC(=S)/C(=C(/O)c1cccc(N2CCCC2=O)c1)[n+]1ccc(C(C)(C)C)cc1 912785172 SBGAYTAIRULQFC-UHFFFAOYSA-O 500.688 6.339 0 20 KKAD c1cc(-c2ccc3c(c2)C2(c4cc(-c5ccncc5)ccc4-3)c3cc(-c4ccncc4)ccc3-c3ccc(-c4ccncc4)cc32)ccn1 148957770 TYCOVBAVFRJWPA-UHFFFAOYSA-N 624.747 10.278 0 20 KKAD CCOc1ccc(OCC)c(NC(=S)/C(=C(/O)c2cccc(Br)c2)[n+]2ccccc2)c1 726964512 ZKBDOIFMEYGPOV-UHFFFAOYSA-O 500.438 5.857 0 20 KKAD c1cnc2c(c1)ccc1ccc(-c3cc(-c4ccc5ccc6cccnc6c5n4)cc(-c4ccc5ccc6cccnc6c5n4)c3)nc12 140295784 GUKDZVSVEFUKKY-UHFFFAOYSA-N 612.696 9.977 0 20 KKAD CCCC[C@H](CC)C[Si]1(C[C@@H](CC)CCCC)c2cc([Sn](C)(C)C)sc2-c2sc([Sn](C)(C)C)cc21 201131884 KJEMHVQXPBRUNL-KWZGOLILSA-N 744.404 8.876 0 20 KKAD COC[C@H](C)n1c(C)cc(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C[C@@H]2CCCO2)c1C 514292832 OMVMHFBWMQEHON-ICSRJNTNSA-N 507.660 5.206 0 20 KKAD O=C(CSCc1nc(O)c2c(-c3ccccc3)csc2n1)Nc1cc2c(cc1Cl)OCCO2 619451665 ILHRJGOPCPVUAV-UHFFFAOYSA-N 500.001 5.360 0 20 KKAD CCc1cc[n+](/C(C(=S)N[C@H](C)c2ccc(Cl)cc2Cl)=C(/O)c2ccc3c(c2)COC3)cc1 726570457 PKCKOBDOYKPZTJ-MRXNPFEDSA-O 500.471 6.436 0 20 KKAD Ic1ccc2c(c1)C1(c3ccccc3-2)c2ccccc2-c2ccc(I)cc21 97950273 ZLPNGMPMRVYFPK-UHFFFAOYSA-N 568.195 7.239 0 20 KKAD C(=C/c1ccc(-n2c3ccccc3c3ccccc32)cc1)\c1ccc(/C=C/c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1 223370461 ZWHCLDHSEXFKIK-MBALSZOMSA-N 612.776 12.222 0 20 KKAD OC(c1ccccc1)(c1ccccc1)c1cc2ccccc2c2c1CN(c1ccncc1)Cc1c(C(O)(c3ccccc3)c3ccccc3)cc3ccccc3c1-2 953112936 MKYBHIRPEBDXBX-UHFFFAOYSA-N 736.915 11.144 0 20 KKAD O=C(O[C@@H]1[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1 1083817440 CBFXEUSWGYYNPD-KVUIBMSCSA-N 838.909 9.254 0 20 KKAD COc1ccc(S(=O)(=O)N2C(c3cc4ccccc4c4c3O[P@](=O)(O)Oc3ccc5ccccc5c3-4)=N[C@@H](c3ccccc3)[C@H]2c2ccccc2)cc1 1857795585 IOZGNSVHJJRNOD-IOLBBIBUSA-N 738.758 9.474 0 20 KKAD c1ccc([C@@H]2N=C([C@@H]3CCCC[C@H]3C3=N[C@@H](c4ccccc4)[C@@H](c4ccccc4)O3)O[C@@H]2c2ccccc2)cc1 1988188075 QDPHCRFFISYKCC-PBNHZRHQSA-N 526.680 8.615 0 20 KKAD O=C(NCc1ccccc1-c1ccc(Cl)cc1)C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1 588739765 VJTUDOHEIUUUOI-UHFFFAOYSA-N 500.002 5.247 0 20 KKAD Cc1ccc(N/C(S)=C(/C(=O)c2ccc(Oc3ccccc3)cc2)[n+]2ccc(N(C)C)cc2)cc1F 24566548 HZTLVUPPQKXJBH-UHFFFAOYSA-O 500.619 6.331 0 20 KKAD CC(C)c1cccc(C(C)C)c1NC(=O)[C@@H]1CCCC[N@@+]1([O-])CCC[N@+]1([O-])CCCC[C@H]1C(=O)Nc1c(C(C)C)cccc1C(C)C 261510808 HSIPSRQDLUKAGQ-TYTKKFCXSA-N 648.933 8.882 0 20 KKAD O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)Nc1ccccc1CS(=O)(=O)c1ccccc1 594547872 RTODATHIPICHJD-UHFFFAOYSA-N 500.001 5.095 0 20 KKAD c1ccc(N(c2ccccc2)c2ccc3cc(-c4cc5ccc(N(c6ccccc6)c6ccccc6)cc5s4)sc3c2)cc1 2332241046 AOXWURUSZWNLLU-UHFFFAOYSA-N 600.812 12.723 0 20 KKAD O=C(OCc1ccccc1)N1[C@H](c2ccccc2)[C@H](c2ccccc2)OC(=O)[C@]12CCN(Cc1ccccc1)C2 100454304 AQEIEPZEOOPUSL-JSWXEYCZSA-N 532.640 6.309 0 20 KKAD CCCn1c(CCC(=O)Nc2cc(OCC)c(NC(=O)c3ccccc3)cc2OCC)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 514296767 UTMBYKBDSFTWID-UHFFFAOYSA-N 663.797 5.088 0 20 KKAD CCNC(=O)c1noc(-c2cc(Cl)c(OCc3ccccc3)cc2OCc2ccccc2)c1Br 100074579 FAQQNPUMRKZXOQ-UHFFFAOYSA-N 541.829 6.665 0 20 KKAD Brc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4cc(Br)ccc43)cc2)cc1 225803537 PIQLSWNMCZTPKJ-UHFFFAOYSA-N 642.394 11.073 0 20 KKAD O=C(CSc1ccc(F)cc1F)N[C@@H]1CCc2nc(NC(=O)c3sccc3Cl)sc2C1 1820884764 VTERNSBHRBFSMU-LLVKDONJSA-N 500.017 5.154 0 20 KKAD Cc1ccc(-n2nc(C)c(NC(=O)CSc3nnc(CN4CCCCC4)n3Cc3ccccc3)c2C)cc1 514290774 BHOKHDGJYNUDGU-UHFFFAOYSA-N 529.714 5.154 0 20 KKAD CSc1cc(/C(O)=C(/C(=S)Nc2ccc3ccccc3c2)[n+]2cccc(C)c2)ccc1NC(C)=O 917609831 AUEONSRWGHKACB-UHFFFAOYSA-O 500.669 6.439 0 20 KKAD O=c1ccc2ccc(OCCCCOc3ccc4ccc(O)nc4c3)cc2n1CCCCOc1ccc2ccc(O)nc2c1 2048531770 AAKHMJJPXAAUSQ-UHFFFAOYSA-N 591.664 6.606 0 20 KKAD COc1cc(-c2nnc(S[C@H](C)c3nc(O)c4c5c(sc4n3)C[C@H](C)CC5)o2)cc(OC)c1OC 514375455 QSDNSRYIAYPJCO-VXGBXAGGSA-N 514.629 5.451 0 20 KKAD COc1ccccc1-c1nc(C(=O)OCc2csc(N(C(C)=O)c3ccc(Cl)cc3)n2)cs1 746914817 KJPVUEYFEVRBHG-UHFFFAOYSA-N 500.001 5.970 0 20 KKAD Cc1ccc(C(=O)Nc2cc(-n3ccnc3C)cc(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1 116777352 XQFCGCJOYHNELC-UHFFFAOYSA-N 529.526 6.356 0 20 KKAD Cc1ccc(NC(=O)CSc2nnc(NC(=O)c3cc(-c4cccc(Cl)c4)no3)s2)c(C)c1 482265118 DWRXCFDIMWCKMP-UHFFFAOYSA-N 500.005 5.446 0 20 KKAD CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)[C@H](C)Sc2nnc(COc3cc(C)ccc3C)o2)c1 514376081 BFGURHSEUIQZAI-KRWDZBQOSA-N 553.106 5.069 0 20 KKAD CCCCCCc1cc([Sn](C)(C)C)sc1-c1ccc(-c2sc([Sn](C)(C)C)cc2CCCCCC)s1 1988187947 XBMGWJHTCLBEEV-UHFFFAOYSA-N 742.337 10.541 0 20 KKAD CC[C@@H](C)n1c(SCc2nc(O)c3c(C)c(C)sc3n2)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 514302339 DAERPJVFIHLJLE-OAHLLOKOSA-N 560.771 5.566 0 20 KKAD COc1cc(-c2nnc(S[C@H](C)c3nc(O)c4c5c(sc4n3)C[C@@H](C)CC5)o2)cc(OC)c1OC 514375453 QSDNSRYIAYPJCO-NWDGAFQWSA-N 514.629 5.451 0 20 KKAD Cc1ccc(-n2cc(C(=O)N3CCC(C(=O)Nc4ccc(Cl)cn4)CC3)c(-c3ccccc3)n2)cc1 615881049 JIVOLZSCECVLJH-UHFFFAOYSA-N 500.002 5.387 0 20 KKAD Cc1ccc([C@@]23OC[C@H](O2)[C@H](CC(=O)O)[C@H](CC(=O)O)[C@H]3CC(=O)O)cc1Cc1ccc(-c2ccc(F)cc2)s1 2048529194 PSUBVVHMNYKCCH-ZECLCQCASA-N 568.619 5.308 0 20 KKAD CC(C)OC(=O)[C@H](C)N[P@@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccc(Sc2ccc(O[P@@](=O)(CO[C@H](C)Cn3cnc4c(N)ncnc43)N[C@H](C)C(=O)OC(C)C)cc2)cc1 2048529263 DGGWBKQPFJPZSM-NEEIGCPHSA-N 982.999 6.410 0 20 KKAD CCCc1cc[n+](/C(C(=S)Nc2c(Cl)ccc(C)c2Cl)=C(/O)c2ccc3c(c2)CCO3)cc1 728557498 CKZRODUHNSFVRN-UHFFFAOYSA-O 500.471 6.800 0 20 KKAD CCc1cccc[n+]1/C(C(=S)Nc1c(Cl)ccc(C)c1Cl)=C(/O)c1ccc(CC(C)C)cc1 728557584 DZUASJSWTUIULY-UHFFFAOYSA-O 500.515 7.674 0 20 KKAD c1ccc(N(c2ccc3c(c2)Cc2cc(N(c4ccccc4)c4cccc5ccccc45)ccc2-3)c2cccc3ccccc23)cc1 97972203 ADQOJSQAQKEWET-UHFFFAOYSA-N 600.765 12.504 0 20 KKAD C[C@@H](Sc1nnc(-c2c[nH]c3ccccc23)n1C[C@@H]1CCCO1)C(=O)NC12CC3CC(CC(C3)C1)C2 514374322 ACJGWVDHPOCTIH-RGFHWEFFSA-N 505.688 5.171 0 20 KKAD CN(CCCNC(=S)/C(=C(/O)c1ccc2c(c1)COC2)[n+]1ccc2c(c1)CCCC2)c1ccccc1 726572298 XRJNKGJORNCTDZ-UHFFFAOYSA-O 500.688 5.210 0 20 KKAD CCOc1cc(-c2nnc(SCC(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCO4)o2)cc(OCC)c1OCC 514404301 BEFXVZHNEWNYLM-HXUWFJFHSA-N 555.653 5.160 0 20 KKAD CCc1nc(C(=O)N2c3ccccc3CC[C@H]2C(=O)Nc2ccccc2C)nn1-c1ccccc1Cl 524164299 VEABREHXOMAYFF-DEOSSOPVSA-N 500.002 5.392 0 20 KKAD O=C(NCc1ccccc1-c1ccc(Cn2cccn2)cc1)Nc1ccc(Cl)c(C(=O)NC2CC2)c1 589193367 KGEWFHKKQNKMFD-UHFFFAOYSA-N 500.002 5.466 0 20 KKAD CC(C)(Cc1ccc2ccccc2c1)CN1[C@@H]2CCCC[C@H]2N(CC(C)(C)Cc2ccc3ccccc3c2)[PH]1=O 2048556787 NCMJLSFMYZEUOQ-KKLWWLSJSA-N 552.743 9.149 0 20 KKAD O=C(CSc1nc(COc2ccc(Cl)cc2)n[nH]1)N1N=C(c2ccco2)C[C@@H]1c1cccs1 32866144 MJSUSQCNHMUWIG-QGZVFWFLSA-N 500.005 5.162 0 20 KKAD O=C(N[C@@H](c1cccs1)C1CC1)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 514403730 OOMPPTFDQPTUSC-LJQANCHMSA-N 506.999 5.089 0 20 KKAD Cc1ccc(F)c(NC(=S)/C(=C(/O)c2ccc(Oc3ccccc3)cc2)n2ccc(=[N+](C)C)cc2)c1 744114912 HTOMVEFZQCGABS-UHFFFAOYSA-O 500.619 6.083 0 20 KKAD CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/C[N+](C)(C)C 59278795 MWNZCAQQUXAFKQ-CSKARUKUSA-O 572.089 6.077 0 20 KKAD CO[C@]1(CN2CCN3CCCC[C@@H]3C2)C=CC[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3 1911570358 BJTFTQIBRVBSBH-HCHKIJDKSA-N 765.461 6.439 0 20 KKAD COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1 150339466 PJZPDFUUXKKDNB-KNINVFKUSA-N 774.941 6.053 0 20 KKAD investigational c1ccc(-c2cc(-c3ccccc3)cc(-c3ccc4c(c3)c3cc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)ccc3n4-c3ccccc3)c2)cc1 207314478 GWHSOUPRKHXZPK-UHFFFAOYSA-N 699.897 14.786 0 20 KKAD N#Cc1ccc2c(c1)c1cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)ccc1n2-c1ccccc1 223788884 GBGZUMSSFOEFCK-UHFFFAOYSA-N 509.612 9.419 0 20 KKAD CC[C@H](C)n1c(SCc2csc(CC(=O)Nc3ccccc3C)n2)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 514374645 DOYCEQMQQKOZPL-NRFANRHFSA-N 612.847 6.185 0 20 KKAD Cc1nc(C)c(-c2nnc(SCC(=O)N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3ccco3)o2)s1 630095730 ZEMXCXLFEQBBTL-QGZVFWFLSA-N 500.005 5.526 0 20 KKAD CCC(CC)c1cc[n+](/C(C(=O)c2ccccc2Br)=C(/S)Nc2ccc(F)cc2)cc1 24076661 ANDYQTYAFVACQM-UHFFFAOYSA-O 500.457 6.830 0 20 KKAD Nc1ccc(F)c(C(=O)c2cn(C(=O)c3c(Cl)cccc3Cl)c3ncc(Br)cc23)c1F 207199464 QMAZRSUPTPGICQ-UHFFFAOYSA-N 525.136 5.886 0 20 KKAD COc1cc(-c2nnc(SCC(=O)N3CCc4ccccc4C3)n2C2CCCCC2)cc(OC)c1OC 514374970 IXIAGQMGZQAWSP-UHFFFAOYSA-N 522.671 5.153 0 20 KKAD Cc1cc[n+](/C(C(=S)NC2CCN(Cc3ccccc3)CC2)=C(/O)c2cc(C)c(C)c(C)c2C)cc1 920397287 SCIFAHSBWLQTIQ-UHFFFAOYSA-O 500.732 5.982 0 20 KKAD Cc1cc(-c2cc(C)c(-c3cc(C)c(-c4ccc(C(=O)O)cc4)cc3C)cc2C)c(C)cc1-c1ccc(C(=O)O)cc1 2048532719 IOZOGPGWSDEVKR-UHFFFAOYSA-N 554.686 9.602 0 20 KKAD c1ccc(N(c2ccccc2)c2ccc3c(c2)C2(c4ccccc4Oc4ccccc42)c2cc(N(c4ccccc4)c4ccccc4)ccc2-3)cc1 219849594 GDMVSHBWCXDBSO-UHFFFAOYSA-N 666.824 13.095 0 20 KKAD CC1(C)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3ccccc3C2(C)C)=[N+](CCCCCC(=O)O)c2ccccc21 201855078 DLAZDWJBELMOFD-UHFFFAOYSA-O 605.821 7.170 0 20 KKAD O=C(CSc1nnc(SCC(=O)N(Cc2ccco2)CC(F)(F)F)s1)N(Cc1ccco1)CC(F)(F)F 514384416 PMZQZMZYVKXGSG-UHFFFAOYSA-N 588.577 5.091 0 20 KKAD Cc1c(/C(O)=C(/C(=S)NC2CCN(Cc3ccccc3)CC2)[n+]2ccccc2)sc2ccccc12 920397275 RWFVGFAFQMVUDG-UHFFFAOYSA-O 500.713 5.963 0 20 KKAD O=C(c1ccc(Cl)cc1)C1CCN(C(=O)NCc2cn(-c3ccccc3)nc2-c2ccncc2)CC1 521972202 XSEXSVTUCYKWRB-UHFFFAOYSA-N 500.002 5.392 0 20 KKAD O=C(Nc1cccc(OCc2cscn2)c1)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1 505005436 KZMQSOIVGTWIDT-UHFFFAOYSA-N 500.001 5.429 0 20 KKAD O=C1S[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 196358088 HNDFNUJGHMMRMV-GJBCSVNNSA-N 554.708 6.601 0 20 KKAD CCOC(=O)C(C)(C)Cc1c(SC(C)(C)C)c2cc(OC[C@H]3Cc4ccccc4N3C(C)=O)ccc2n1Cc1ccc(-c2ncc(F)cn2)cc1 504736899 BQTUVPHCILDXIC-WJOKGBTCSA-N 708.900 8.665 0 20 KKAD CC(C)c1cc(C23CC4CC(CC(C4)C2)C3)cc(C(C)C)c1-c1cc2ccccc2c(-c2c(O)c(-c3c(C(C)C)cc(C45CC6CC(CC(C6)C4)C5)cc3C(C)C)cc3ccccc23)c1O 2048541418 WCKWIQZXUUPRLJ-UHFFFAOYSA-N 875.294 17.834 0 20 KKAD C[Si](C)(C)Oc1ccc([C@@H](Nc2ccc(F)cc2)[C@@H](CC[C@H](O[Si](C)(C)C)c2ccccc2F)C(=O)N2C(=O)OC[C@@H]2c2ccccc2)cc1 204712401 GDWUBVJIBWSHGE-WIFPECABSA-N 716.974 10.041 0 20 KKAD in-vitro COc1ccc(NC(C)=O)cc1NC(=O)[C@H](C)Sc1nc2sc(C)c(C)c2c(=O)n1C1CCCC1 514395964 YDLOZYDZEJLYPT-HNNXBMFYSA-N 514.673 5.276 0 20 KKAD Brc1cccc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc(-c4ccccc4)cc3)n2)n1 1857791458 WWPRRJHHXMHDDP-UHFFFAOYSA-N 541.452 8.364 0 20 KKAD Cc1nn(-c2ccccc2)c(C)c1NC(=O)CNc1ccc(CN2C(=O)Cc3ccc(Cl)cc32)cc1 519874496 WRFQKZCUYCGLFW-UHFFFAOYSA-N 500.002 5.282 0 20 KKAD CCCC[C@@H](Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(S(N)(=O)=O)cc1 642882615 SPXDINGKMPTZDT-RUZDIDTESA-N 502.721 6.286 0 20 KKAD CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C\[C@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1 2048532293 WIFPCEOJTKZGSA-DBAYQAHQSA-N 577.719 5.457 0 20 KKAD C[C@H](NC(=O)N(C)Cc1cn(Cc2ccccc2Cl)nc1-c1ccccc1)c1nnc2ccccn12 503988323 XSMILLMKBXANAS-IBGZPJMESA-N 500.006 5.197 0 20 KKAD CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[P@](=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@@H](O)c1cccc2c1OCO2 407986878 OLVSZADYJVTJMU-MKRXAJJWSA-N 508.636 7.554 0 20 KKAD O=C(COC(=O)CCc1nc2cc(Cl)ccc2s1)Nc1ccc(NC(=O)c2cccs2)cc1 730609010 WTNYVUNSUNFFQT-UHFFFAOYSA-N 500.001 5.378 0 20 KKAD COc1ccc(NC(=O)/C=C\c2nc3ccccc3s2)cc1S(=O)(=O)Nc1ccccc1Cl 913485339 WBCLIFRUENAIDI-SEYXRHQNSA-N 500.001 5.411 0 20 KKAD COC(=O)c1ccc2c(O)nc(CSc3nnc(CNc4cccc(C(F)(F)F)c4)n3C3CCCCC3)nc2c1 514383436 JDDONUABVZKPSV-UHFFFAOYSA-N 572.613 6.142 0 20 KKAD O=C(NCc1ccncc1)Nc1cccc(CNC(=O)N[C@@H](c2ccccc2)c2cccc(Cl)c2)c1 588978744 FGPLQQLXWWWTTL-SANMLTNESA-N 500.002 5.646 0 20 KKAD O=[P@]1(O)OC2=C3C(=CCC2)[C@@H](c2ccc(-c4ccccc4)cc2)C[C@]32CCc3c(-c4ccc(-c5ccccc5)cc4)ccc(c32)O1 1857776393 HQXWVWDLJRWFAU-PDGFCRNHSA-N 620.685 10.543 0 20 KKAD COc1ccc(C[C@H](C)NC[C@@H](Nc2cc([C@@H](O)CN[C@@H](C)Cc3ccc(OC)cc3)ccc2O)c2ccc(O)c(NC=O)c2)cc1 212596872 XWHIFWOMBHPOAH-SAOCHUBFSA-N 642.797 5.312 0 20 KKAD CCOc1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)c(OCC)cc1NC(=O)c1ccccc1 514381697 OKOFZXFYROYIJK-UHFFFAOYSA-N 591.730 5.264 0 20 KKAD C[N+](C)=c1ccn(/C(C(=S)Nc2ccc(Cl)nc2)=C(/O)c2ccc3c(c2)Cc2ccccc2-3)cc1 727160947 XSCMVXVYMUIGRF-UHFFFAOYSA-O 500.047 5.463 0 20 KKAD Cc1cccc(C)c1NC(=O)[C@@H](c1ccc(OC(F)(F)F)cc1)N1C(=O)C[C@H]1c1ccc(OC(C)C)cc1 1772769732 OUBMKKYDYRKTHS-RPLLCQBOSA-N 526.555 6.643 0 20 KKAD COc1cc(-c2nnc(S[C@H](C)C(=O)c3ccc(NS(C)(=O)=O)cc3)n2C2CCCCC2)cc(OC)c1OC 514381669 NIYGSOWTUQWVQQ-QGZVFWFLSA-N 574.725 5.211 0 20 KKAD C[C@@H]1c2[nH]c3ccccc3c2[C@@H](c2ccccc2Cl)CN1C(=O)Nc1cccc(N2CCNC2=O)c1 642633499 MHAKPZIYOQYOMS-VGOFRKELSA-N 500.002 6.092 0 20 KKAD CCCCCCOc1c(-c2ccc(C(=O)O)cc2)cc(-c2ccc(C(=O)O)cc2)cc1-c1ccc(C(=O)O)cc1 2048532898 MHJMFSDAZPIAHV-UHFFFAOYSA-N 538.596 7.741 0 20 KKAD COc1ccc(NC(=S)/C(=C(/O)c2ccc(-c3ccccc3)cc2)n2ccc(=[N+](C)C)cc2)cc1F 726576830 IVNIDVVABATWTP-UHFFFAOYSA-O 500.619 5.658 0 20 KKAD CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Nc4ccc(Oc5ccnc(C(=O)NC)c5)cc4)c(C(F)(F)F)c3)cc2)ccn1 2048529563 OWDMCUXOPSEJDA-UHFFFAOYSA-N 671.636 7.187 0 20 KKAD COc1ccc(C(=O)/C(=C(/S)Nc2ccc(F)c(Cl)c2)[n+]2ccc3c(c2)CCCC3)c(OC)c1 27312860 RYMUHIPJHXCLTL-UHFFFAOYSA-O 500.015 5.714 0 20 KKAD c1ccc2c(-c3c(Op4oc5ccc6ccccc6c5c5c(ccc6ccccc65)o4)ccc4ccccc34)c(Op3oc4ccc5ccccc5c4c4c(ccc5ccccc54)o3)ccc2c1 163418766 UFQYDYMALACWGX-UHFFFAOYSA-N 914.890 19.164 0 20 KKAD COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CN3CCCC3)n2Cc2ccccc2)cc1OC 514290797 BZLJFVWVXHGCJP-RUZDIDTESA-N 602.786 5.471 0 20 KKAD C[C@H](Sc1nnc(N2CCCC2)n1Cc1ccco1)C(=O)Nc1ccc(Br)cc1Br 514394674 YVFIDLZXVUDCLL-ZDUSSCGKSA-N 555.296 5.164 0 20 KKAD COC(=O)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2cc(Br)ccc12 1503886585 XZWZVEOSURXGNR-UHFFFAOYSA-N 590.484 6.920 0 20 KKAD CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)NCCONC(=O)CC[C@@H](NC(=O)c5ccc(NCc6cnc7[nH]c(=N)nc(O)c7n6)cc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 2332240983 NGTQANRBZYETGY-FXFPMBHZSA-N 912.146 7.297 0 20 KKAD COc1cccc(NCc2nnc(SCC(=O)Nc3c(Cl)cccc3Cl)n2C2CCCCC2)c1 514384542 PONSJRNGNXEJAP-UHFFFAOYSA-N 520.486 6.442 0 20 KKAD COc1cc(-c2cc(-c3ccncc3)nc(-c3ccncc3)c2)c(OC)cc1-c1cc(-c2ccncc2)nc(-c2ccncc2)c1 2048532779 OTUFRJIFFWACJE-UHFFFAOYSA-N 600.682 8.076 0 20 KKAD Cc1ccc2[nH]c3c(-c4ccc(-c5ccc(-c6cc(C)cc7c6[nH]c6ccc(C)cc67)cc5C)c(C)c4)cc(C)cc3c2c1 97971811 MQMDNUMAQBAGSR-UHFFFAOYSA-N 568.764 11.807 0 20 KKAD CCOc1cc(-c2nnc(S[C@H](C)C(=O)N[C@H](C)c3cc(OC)ccc3OC)o2)cc(OCC)c1OCC 514303106 UMAPSIVTPDIPBS-IAGOWNOFSA-N 545.658 5.308 0 20 KKAD CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 514390617 QQPPFZKUKMRQPY-UHFFFAOYSA-N 537.797 5.764 0 20 KKAD c1ccc([Si](c2ccccc2)(c2ccccc2)c2cccc(-c3nc(-n4c5ccccc5c5ccccc54)nc(-n4c5ccccc5c5ccccc54)n3)c2)cc1 2356109567 MZZBVCAAWVBQJO-UHFFFAOYSA-N 745.962 9.110 0 20 KKAD COc1ccc(C(NCCCC[C@H](NC(=O)[C@@H](N)Cc2ccccc2)C(=O)Nc2ccc(CO)cc2)(c2ccccc2)c2ccccc2)cc1 161449211 VLSKQONNNJIFRJ-YDAXCOIMSA-N 670.854 5.933 0 20 KKAD O=C(C1CCN(S(=O)(=O)c2cc(Br)ccc2Br)CC1)N1CCC(c2nc3ccccc3s2)CC1 514377935 PPBFWNYPLRTTBK-UHFFFAOYSA-N 627.424 5.628 0 20 KKAD C[C@H](Sc1nnc(S[C@H](C)C(=O)Nc2ccc3c(c2)OCCCO3)s1)C(=O)Nc1ccc2c(c1)OCCCO2 514402890 SONZMKKFSJRHAC-IYBDPMFKSA-N 588.733 5.099 0 20 KKAD CC(C)(C)C(=O)OC[C@@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)c1ccc(Cl)c(Cc2ccc(O[C@H]3CCOC3)cc2)c1 2048529470 ZJSPAHBXCIRJRP-UXGCUVCDSA-N 973.638 10.150 0 20 KKAD COc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(-c4nccs4)cc3)ccc2Cl)cc1 25448056 QRCCMHWOSDNZIA-UHFFFAOYSA-N 500.001 5.525 0 20 KKAD Cc1ccc(NC(=O)C2CCN(C(=O)c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)CC2)nc1 108008120 WBLSCBKHNGZYQR-UHFFFAOYSA-N 500.002 5.387 0 20 KKAD C[C@H](NC(=S)/C(=C(/O)c1cccc(Br)c1)[n+]1ccc2c(c1)CCCC2)c1cccs1 726581860 XJSMUDAOQLZUBW-INIZCTEOSA-O 500.507 6.239 0 20 KKAD CN(Cc1c[nH]c(-c2ccccc2F)c1)Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1 2048529688 YAFJOUGAWGXWIA-UHFFFAOYSA-N 518.589 5.692 0 20 KKAD CC[C@H](C)[C@H]1CN(c2cccc(C(C)(C)C)c2)C(C2=N[C@@H]([C@@H](C)CC)CN2c2cccc(C(C)(C)C)c2)=N1 2382215073 OFZJKFDLHGZAMM-BAAZAXTHSA-N 514.802 8.248 0 20 KKAD COc1cccc(/C=C2\C[C@H](C)Cc3c2nc2ccccc2c3C(=O)N2CCC(C(=O)N3CCCC3)CC2)c1OC 514403147 VSYPYMVKEAXTRU-SCIJIFGBSA-N 553.703 5.850 0 20 KKAD CC1(C)O[C@H]2[C@H](O1)C(c1cccc(-c3ccccc3)c1)(c1cccc(-c3ccccc3)c1)O[PH](=O)OC2(c1cccc(-c2ccccc2)c1)c1cccc(-c2ccccc2)c1 2048556826 WNADQEGJZMAONH-XWQGWOARSA-N 816.934 13.499 0 20 KKAD CC(=O)N(c1nc(CSc2nnc(COc3ccccc3)n2CCC(C)C)cs1)c1cccc(C)c1C 514293584 VVXAXLXQRVEXEV-UHFFFAOYSA-N 535.739 6.953 0 20 KKAD CCOC(=O)c1c(NC(=O)CSc2nnc(-c3cc(OCC)c(OCC)c(OCC)c3)o2)sc(C(C)=O)c1C 514374323 ADTDCCMGCZRCJC-UHFFFAOYSA-N 577.681 5.413 0 20 KKAD Cc1ccc(O)c[n+]1/C(C(=S)Nc1ccccc1C(F)(F)F)=C(/O)c1ccc(Cl)c(Cl)c1 920483701 JPGMBQRGZBHOBX-UHFFFAOYSA-O 500.349 6.637 0 20 KKAD C[C@@H](c1nnc(SCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)n1-c1ccccc1)N1CCCCC1 514295970 DHJQZLGJEKOQSQ-URXFXBBRSA-N 533.698 5.041 0 20 KKAD COCCOc1ccc(C(F)(F)F)cc1NC(=O)C1CCN(c2ncnc3sc(C)c(C)c23)CC1 514384349 OVGOWFZZHTXGJN-UHFFFAOYSA-N 508.566 5.207 0 20 KKAD CCc1cccc[n+]1/C(C(=S)NC1CCN(Cc2ccccc2)CC1)=C(/O)c1ccc2c(c1)COC2 746026333 QVZRNQGCNMAGMC-UHFFFAOYSA-O 500.688 5.032 0 20 KKAD COc1cccc(NC(=S)/C(=C(/O)c2cccc(N3CCCC3=O)c2)[n+]2ccc3c(c2)CCCC3)c1 912797829 YUCGIONAKFEJOW-UHFFFAOYSA-O 500.644 5.312 0 20 KKAD COc1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2csc(-c3ccc(Cl)cc3)n2)cc1 499518448 NZVWOMUIBDTPKS-UHFFFAOYSA-N 500.001 5.525 0 20 KKAD CN(C)C/C=C/C(=O)Nc1cc2c(N(c3ccc(F)c(Cl)c3)[C@H](CC(=O)Nc3cc4c(Nc5ccc(F)c(Cl)c5)ncnc4cc3O[C@@H]3CCOC3)CN(C)C)ncnc2cc1O[C@@H]1CCOC1 504147815 GRHQVOFTIOOKMN-MRJJMZNPSA-N 971.894 8.390 0 20 KKAD CC(C)(C)C(=O)Nc1ccc(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C[C@@H]2CCCO2)cc1 514298108 UYQJSTPANAVBAG-FQEVSTJZSA-N 517.655 5.565 0 20 KKAD Cc1ccc(-n2nnc(CC(=O)Nc3ccc4c(c3)CCC(=O)N4Cc3ccc(Cl)cc3)c2C)cc1 519383937 XBZKKLZMXZYUOG-UHFFFAOYSA-N 500.002 5.198 0 20 KKAD Cc1c(Cl)cccc1NC(=S)/C(=C(/O)c1ccc2c(c1)Cc1ccccc1-2)[n+]1cccc(CO)c1 917606922 JJFHJYHTJYQMCU-UHFFFAOYSA-O 500.043 6.323 0 20 KKAD CC(C)N(C(C)C)[C@@H]1C(Nc2c(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(=O)c2=O)[C@H]1N(C(C)C)C(C)C 2332241204 BMGKCVZEPCRSHL-DHIUTWEWSA-N 562.599 5.833 0 20 KKAD CCC(CC)c1cc[n+](/C(C(=O)c2cccc(Br)c2)=C(/S)Nc2ccccc2F)cc1 24077789 HVNGXPZHILOHPC-UHFFFAOYSA-O 500.457 6.830 0 20 KKAD CN(C)[C@H](c1ccccc1)[C@@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1 209799614 KGAOVNMFMGIVJT-FCHUYYIVSA-N 511.535 7.055 0 20 KKAD Cc1nn(-c2ccccc2)c(C)c1NC(=O)CSc1nnc(CN2CCCCC2)n1-c1ccccc1C(F)(F)F 514292561 NSZHESUDBBIIQS-UHFFFAOYSA-N 569.657 5.805 0 20 KKAD CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CSc1nnc(-c2ccco2)n1C1CCCCC1 514304745 YILWAMXWWJCACW-UHFFFAOYSA-N 521.565 5.251 0 20 KKAD CCn1c(SCC(=O)c2cc(C)n([C@H]3CCS(=O)(=O)C3)c2C)nnc1-c1ccc(C(C)(C)C)cc1 514374502 DILZUKWFKQGDMJ-NRFANRHFSA-N 514.717 5.015 0 20 KKAD CCN(Cc1nc(O)c2ccccc2n1)C(=O)NC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12 514435095 JUSTYZOMWWCCGG-OAQYLSRUSA-N 500.002 5.834 0 20 KKAD Cc1ccc([C@@H]2O[C@H](CO[C@@]3(c4ccc(C)c(Cc5ccc(-c6ccc(F)cc6)s5)c4)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1 2048529414 WIZVEBFOAJARJZ-AVARADFUSA-N 887.032 6.086 0 20 KKAD CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@@H]1Cc2cc3c(cc2CN1C(=O)OC(C)(C)C)O[C@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)C(=O)N3 163561627 YVUUJVUIWAWCKN-PVRVGGEVSA-N 737.721 9.310 0 20 KKAD Cc1c(C)c(-c2ccc(C(=O)O)cc2)c(C)c(C)c1B(c1c(C)c(C)c(-c2ccc(C(=O)O)cc2)c(C)c1C)c1c(C)c(C)c(-c2ccc(C(=O)O)cc2)c(C)c1C 207045010 CLEQBRQQYCMENQ-UHFFFAOYSA-N 770.775 9.999 0 20 KKAD CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](N)C(=O)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC 164150953 RLQVGUHLFOZAHD-DJBVYZKNSA-N 910.485 16.016 0 20 KKAD CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1cccc(S(=O)(=O)N(C)C2CCCCC2)c1 514301617 AWZVQPHQLHVLIF-UHFFFAOYSA-N 526.486 5.047 0 20 KKAD COc1ccc(OC)c([C@@H]2CCCN2C(=O)Nc2ccc(C)c(NC(=O)N3CCC[C@H]3c3cc(OC)ccc3OC)c2)c1 514382697 ASHHKBCTDGZSCY-VMPREFPWSA-N 588.705 6.767 0 20 KKAD CC(=O)Nc1cccc(NC(=S)/C(=C(/O)c2cc(C)c(C)c(C)c2C)[n+]2ccc3c(c2)CCCC3)c1 913138612 COUOPTUEDQBRSR-UHFFFAOYSA-O 500.688 6.368 0 20 KKAD O=C1OC[C@@H](c2ccccc2)N1C(=O)[C@@H](CC[C@@H](O)c1ccc(F)cc1)[C@@H](Nc1ccc(F)cc1)c1ccc(O)cc1 1857787769 WYMDQBFNYMAMNK-MBEDZMRZSA-N 572.608 6.674 0 20 KKAD Cc1cc(C)cc(N/C(S)=C(\C(=O)c2ccc(NC(=O)C(C)C)cc2)[n+]2ccc3c(c2)CCCC3)c1 27186125 UVKNJEHUGQNJOA-UHFFFAOYSA-O 500.688 6.115 0 20 KKAD CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)n2Cc2oc(=O)oc2C)cc1 224008966 PIGXPFQGERNXGJ-UHFFFAOYSA-N 680.626 5.082 0 20 KKAD in-vitro CCCCn1c(SCC(=O)N2CCc3cc(OC)c(OC)cc3[C@H]2c2ccccc2)nnc1[C@H](CC)N(C)C 514374455 BWRZEQWRKLHKCO-RBJSKKJNSA-N 551.757 5.375 0 20 KKAD CC(=O)N(c1nc(CSc2nnc(N3CCC(C)CC3)n2C2CC2)cs1)c1c(C)cc(C)cc1Cl 514393211 ROZWLQBVIXFHCE-UHFFFAOYSA-N 531.151 6.553 0 20 KKAD COc1ccc2c(c1OC)[C@H](N[C@H]1c3c(ccc(OC)c3OC)-c3ccc4cc5c(cc4c3N1C)OCO5)N(C)c1c-2ccc2cc3c(cc12)OCO3 2048526648 OZEFMOJRNJPFRQ-NCRNUEESSA-N 711.771 8.005 0 20 KKAD CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3nnc(-c4ccccc4Cl)o3)n2[C@H](C)COC)c1 514290954 BKHROPDGLLGJHR-QGZVFWFLSA-N 577.132 5.179 0 20 KKAD CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3nnc(-c4ccc(Br)o4)o3)n2CC(C)C)c1 514375481 POYJWTJRNXXYKY-UHFFFAOYSA-N 595.545 5.329 0 20 KKAD CN([C@@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1P(C1CCCCC1)C1CCCCC1)[S@@](=O)C(C)(C)C 2080762980 YEPMBIRTVRUNCS-WHAQVLKXSA-N 633.723 9.980 0 20 KKAD COc1ccc(Cl)cc1NC(=O)COC(=O)CSc1ncnc2scc(-c3ccccc3)c12 9248357 XAKNJKCRDDUQQZ-UHFFFAOYSA-N 500.001 5.294 0 20 KKAD O=C(Nc1ccc(Oc2ccncc2)c(Cl)c1)c1ccc(S(=O)(=O)NCc2cccs2)cc1 504832393 UFVQASBHZLSITD-UHFFFAOYSA-N 500.001 5.320 0 20 KKAD COCCCn1c(C)cc(C(=O)CSc2nnc(SCC(=O)c3cc(C)n(CCCOC)c3C)s2)c1C 514374800 HOFGTVWFJJYOFJ-UHFFFAOYSA-N 564.799 5.398 0 20 KKAD Cc1nn(C)c(C)c1NC(=O)[C@@H](C)Sc1nnc(-c2ccc(Br)cc2)n1C1CCCCC1 514402585 CVPZLDSREMMHON-MRXNPFEDSA-N 517.497 5.682 0 20 KKAD O=C(NCc1ccccn1)c1cccc(NC(=O)c2nn(-c3ccc(Cl)cc3)c3c2CCCCC3)c1 614677093 SBHNISOCRMRSSC-UHFFFAOYSA-N 500.002 5.372 0 20 KKAD CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/S(=O)(=O)N(C)c1nc(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)n1 504214545 BALDHTCWMSZJGO-KYNKKRBQSA-N 814.934 5.558 0 20 KKAD CCCC[C@H](CC)Cc1ccc(-c2c3cc(Br)sc3c(-c3ccc(C[C@H](CC)CCCC)s3)c3cc(Br)sc23)s1 1988178578 PVTZWLHMYPECNK-SZPZYZBQSA-N 736.770 14.616 0 20 KKAD CC(=O)Nc1ccc(-c2ccc(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc2)cc1 2382215117 UARXITAFNMTGTO-PMERELPUSA-N 520.585 5.846 0 20 KKAD CCc1cc[n+](/C(C(=S)N[C@@H](C)c2ccc(Cl)cc2Cl)=C(/O)c2cc(C)c(C)cc2C)cc1 726569975 FKUKUDFTJFYXGY-IBGZPJMESA-O 500.515 7.331 0 20 KKAD CC(C)OC(=O)OCO[P@@](=O)(CO[C@H](C)Cn1cnc2c(NCNc3ncnc4c3ncn4C[C@@H](C)OC[P@](=O)(OCOC(=O)OC(C)C)OC(C)C)ncnc21)OCOC(=O)O 2048529511 KQXHJIBWJYKKCY-ZLSTWKELSA-N 934.791 5.724 0 20 KKAD Cc1cc([C@]2(c3cc(C)c(OP(=O)(O)O)cc3C(C)C)OC(=O)c3ccccc32)c(C(C)C)cc1O 5224768 FZXREFXOJQGDQJ-MUUNZHRXSA-N 510.523 6.190 0 20 KKAD C[C@@H](c1nnc(SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)n1-c1ccc(Cl)cc1)N(C)C 514299825 JGHIPSNHCGQIMC-PGRDOPGGSA-N 542.105 5.160 0 20 KKAD Cc1ccc(Cl)c(NC(=S)/C(=C(/O)c2ccc3c(c2)CCCC3)[n+]2cccc(CO)c2)c1Cl 728559077 XAXKGGKLZSABOZ-UHFFFAOYSA-O 500.471 6.284 0 20 KKAD C[N+](C)=c1ccn(/C(C(=S)Nc2ccccc2F)=C(/O)c2ccc(OCc3ccccc3)cc2)cc1 730439881 FWCNONCELSVTGH-UHFFFAOYSA-O 500.619 5.561 0 20 KKAD COc1ccc(N2C(=O)/C(=C\c3cccs3)N=C2SCC(=O)Nc2ccc(O)cc2)cc1Cl 18259566 FNEXMGJUZUGHLA-XDHOZWIPSA-N 500.001 5.231 0 20 KKAD Cc1c(S(C)(=O)=O)c(-c2cc(F)cc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(F)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C(C)C 223243635 BVWNBKMCFABVPQ-UHFFFAOYSA-N 871.372 8.467 0 20 KKAD O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)C(=O)N[C@@H](c1ccccc1)c1ccc(Cl)cc1 515266763 GYZWKAHDTHRKJZ-VWLOTQADSA-N 500.002 5.169 0 20 KKAD Cc1cccc(NC(=S)/C(=C(/O)c2cccc(N3CCCC3=O)c2)[n+]2ccc(C(C)(C)C)cc2)c1C 912800706 ZYTXHXBFRSDKKX-UHFFFAOYSA-O 500.688 6.339 0 20 KKAD O=C(CN1CCC(c2nc3ccccc3s2)CC1)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1 514401296 SDTGIXFZPJSISV-UHFFFAOYSA-N 508.047 5.370 0 20 KKAD Cc1nc(-c2ccc([C@H](C)NC(=O)C3CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)cc2)cs1 514390391 ILYPTVDASKQTRK-INIZCTEOSA-N 537.629 5.415 0 20 KKAD CC(=O)N(c1nc(CSc2nnc(N3CCOCC3)n2Cc2ccco2)cs1)c1c(C)cc(C)cc1C 514402913 SWFJLFVWOGBXBS-UHFFFAOYSA-N 538.699 5.115 0 20 KKAD O=Cc1ccc(-c2ccc3c(c2)c2ccccc2n3-n2c3ccccc3c3cc(-c4ccc(C=O)cc4)ccc32)cc1 2048532862 ZNIBNQMUXFGDAU-UHFFFAOYSA-N 540.622 9.173 0 20 KKAD O/C(=C(/C(=S)NC[C@@H]1CCCO1)[n+]1ccc(Cc2ccccc2)cc1)c1cc(Cl)ccc1Cl 839387343 KZWFXJFECHPWIK-NRFANRHFSA-O 500.471 5.852 0 20 KKAD CC(C)(C)OC(=O)c1cccc(-c2ccc(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc2)c1 2088642699 VIIIFBUNWXFHLI-HKBQPEDESA-N 563.650 6.843 0 20 KKAD CC(=O)N(c1ccc(Cl)cc1)c1nc(COC(=O)[C@@]23CCC(=O)N2c2ccccc2S3)cs1 919037958 XKXGBKCTVNWYKU-QHCPKHFHSA-N 500.001 5.153 0 20 KKAD COc1cccc(NCc2nnc(SCC(=O)N(C)CC(=O)Nc3ccccc3Cl)n2C2CCCCC2)c1 514383011 AQYMXDCWKHOWOC-UHFFFAOYSA-N 557.120 5.247 0 20 KKAD COc1cccc(NCc2nnc(SCC(=O)c3ccc4c(c3)CCCN4S(C)(=O)=O)n2C2CCCCC2)c1 514383385 CVXBRQJWWXMTBO-UHFFFAOYSA-N 569.753 5.091 0 20 KKAD CC(C)c1nc(N(C)S(C)(=O)=O)nc2c1C[C@@H]([C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1)c1cc(F)ccc1-2 575399432 WTEMHPKEZJIRCK-AAIMPIBUSA-N 577.719 5.084 0 20 KKAD in-vitro CCC(CC)c1cc[n+](/C(C(=S)Nc2cccc(C)c2)=C(/O)c2cccc(N3CCCC3=O)c2)cc1 912800693 YRKWRYSFAFSDGK-UHFFFAOYSA-O 500.688 6.636 0 20 KKAD Brc1cc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)cc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)c1 219471662 GALLBYRUOQDHKR-UHFFFAOYSA-N 673.802 5.204 0 20 KKAD COc1ccccc1Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSCc1c(C)noc1C 514294933 DWZYUIHGTWNWNB-UHFFFAOYSA-N 545.683 5.139 0 20 KKAD Cc1ccc[n+](/C(C(=S)N[C@@H](C)c2ccc(Cl)cc2Cl)=C(/O)c2ccc(C(C)(C)C)cc2)c1 726571178 SCGKLHQMIBULHO-SFHVURJKSA-O 500.515 7.449 0 20 KKAD CC(C)(Cc1cccc2ccccc12)CN1[C@@H]2CCCC[C@H]2N(CC(C)(C)Cc2cccc3ccccc23)[PH]1=O 2048556792 OADJDDXWUYFLDQ-KKLWWLSJSA-N 552.743 9.149 0 20 KKAD CC(C)(C)c1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccc(C(C)(C)C)cc3)c3ccccc23)cc1 2332241256 ZFFSZILYQWHGFT-UHFFFAOYSA-N 574.812 12.374 0 20 KKAD Cc1c(NC(=O)[C@@H](C)Sc2nnc(NC(=O)c3ccccc3SCC(=O)NCC3CCCCC3)s2)c(=O)n(-c2ccccc2)n1C 514300691 QIUBRYAMIJALOR-OAQYLSRUSA-N 679.894 5.496 0 20 KKAD CCCC[Sn](CCCC)(CCCC)c1cc(C)cc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)n1 2090611426 HSZVLKFYNGIHBC-UHFFFAOYSA-N 637.497 8.670 0 20 KKAD CCc1cccc(N/C(S)=C(/C(=O)c2ccc(CCNC(C)=O)cc2)[n+]2ccc3c(c2)CCCC3)c1 27294535 CCDSSGMVMIQEAL-UHFFFAOYSA-O 500.688 5.145 0 20 KKAD CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OP(=O)([C@@H](NCc1ccccc1)c1ccccc1)[C@@H](NCc1ccccc1)c1ccccc1 59530761 RAPFOZGIGRNWEG-ZKMWXLEHSA-N 594.780 9.719 0 20 KKAD C[C@@H](NC(=O)NCCc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)c1ccc2c(c1)CC(=O)N2 620765445 XPJVTEMYZLBAIO-GOSISDBHSA-N 500.002 5.290 0 20 KKAD COc1cccc(NCc2nnc(SCCC(=O)Nc3c(C)nn(-c4ccccc4)c3C)n2C2CCCCC2)c1 514392301 UNGPVAUDYCSZJN-UHFFFAOYSA-N 559.740 6.327 0 20 KKAD Cc1cc[n+](/C(C(=S)Nc2ccc(OC(F)(F)F)cc2)=C(/O)c2cc(Cl)ccc2Cl)cc1 912832156 SWQVBIGRASRJKW-UHFFFAOYSA-O 500.349 6.811 0 20 KKAD Cc1ccc[n+](/C(C(=S)NC2CCN(Cc3ccccc3)CC2)=C(/O)c2ccc(CC(C)C)cc2)c1 920394461 KXZLWSGQXZCHHT-UHFFFAOYSA-O 500.732 5.946 0 20 KKAD CCC(CC)c1cc[n+](/C(C(=S)N[C@H]2C[C@H]3CC[C@H]2C3)=C(/O)c2ccc(Br)cc2)cc1 912845042 SAZQCGAYYDJKNG-HYVJGQCMSA-O 500.526 6.630 0 20 KKAD Cc1ccc(NC(=O)c2ccc(N3CCN(C(=O)c4ccc(N5CCN(C)CC5)cc4)CC3)cc2)cc1Nc1ncc(-c2cccnc2)cn1 2048528977 VHAPXEKFKXPFJE-UHFFFAOYSA-N 667.818 5.557 0 20 KKAD COc1cc([C@H](c2ccccc2)N(C)[S@](=O)C(C)(C)C)c(P(C23CC4CC(CC(C4)C2)C3)C23CC4CC(CC(C4)C2)C3)cc1OC 2088642696 RWZYUUCUXQLGKY-VUOKTQEYSA-N 661.933 9.232 0 20 KKAD O=C(CSc1nc(COc2ccc(Cl)cc2)n[nH]1)N1N=C(c2cccs2)C[C@H]1c1ccco1 36688447 JNNAXRNQJWWHAC-KRWDZBQOSA-N 500.005 5.162 0 20 KKAD C[C@H](Sc1nnc(-c2c[nH]c3ccccc23)n1C[C@H]1CCCO1)C(=O)NC12CC3CC(CC(C3)C1)C2 514374321 ACJGWVDHPOCTIH-OSIDSCKWSA-N 505.688 5.171 0 20 KKAD CCCN(C(=O)[C@@H](C)Sc1nnc(-c2cc(-c3ccccc3)nc3ccccc23)n1CC)[C@H]1CCS(=O)(=O)C1 514395330 IHHGZZCRHWPVNL-IRLDBZIGSA-N 563.749 5.087 0 20 KKAD CCOC(=O)CCCN1c2cc3c(cc2[C@H](C)CC1(C)C)[C@]1(OC(=O)c2ccccc21)c1ccc(Oc2cc(Cl)c(O)c(Cl)c2)cc1O3 1857523805 LUSCIMHITFMNOM-GFBRJQHFSA-N 688.604 9.495 0 20 KKAD CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](OC(=O)CCc5ccccc5)CC[C@@]4(C)[C@@H]3CC[C@@]12C 1857790629 KPNKAGLPVPTLGB-SDFFPPMUSA-N 518.826 9.572 0 20 KKAD CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2ccc(C)c(F)c2)C1 117353444 RVNSIBHPMAOHSL-UWPQIUOOSA-N 505.719 5.118 0 20 KKAD Brc1ccc(-c2ccc([Si](c3ccc(-c4ccc(Br)cc4)cc3)(c3ccc(-c4ccc(Br)cc4)cc3)c3ccc(-c4ccc(Br)cc4)cc3)cc2)cc1 220915287 AXRLVYOVYMRIKU-UHFFFAOYSA-N 956.486 12.782 0 20 KKAD O=C(NCc1cn(Cc2ccccc2)nc1-c1ccccc1)Nc1ccc(Cl)c(C(=O)NC2CC2)c1 510706574 SRSYUOIZLQZBGF-UHFFFAOYSA-N 500.002 5.466 0 20 KKAD COc1ccc(-c2nnc(Sc3ccc4nnc(C(F)(F)F)n4n3)n2C2CCCCC2)cc1OC 514394319 TXAZVVIYSKKHHY-UHFFFAOYSA-N 505.526 5.075 0 20 KKAD O=S(=O)(c1ccc(N2c3ccccc3Oc3ccccc32)cc1)c1ccc(N2c3ccccc3Oc3ccccc32)cc1 1542033341 UVRNFNCBMQHWLB-UHFFFAOYSA-N 580.665 9.670 0 20 KKAD O=C(/C(=C(\S)Nc1ccccc1Cl)[n+]1ccc(Cc2ccccc2)cc1)c1ccc2c(c1)CCO2 27189659 AZWBLDNTYMPWDV-UHFFFAOYSA-O 500.043 6.204 0 20 KKAD COc1cccc(NCc2nnc(S[C@@H](C)C(=O)Nc3cc(NC(C)=O)ccc3OC)n2C2CCCCC2)c1 514395620 OQGSCUWEIIRSNM-SFHVURJKSA-N 552.701 5.490 0 20 KKAD CCCc1cc[n+](/C(C(=S)NCCc2ccc(Cl)cc2Cl)=C(/O)c2cc(C)ccc2C)cc1 726573081 LDPXHHSPCCDUEF-UHFFFAOYSA-O 500.515 6.894 0 20 KKAD CCc1cccc(NC(=S)/C(=C(/O)c2cccc(N3CCCC3=O)c2)[n+]2ccc(C(C)(C)C)cc2)c1 912831987 VIRBSWIFBPBDKT-UHFFFAOYSA-O 500.688 6.284 0 20 KKAD CC(C)Cc1ccc([C@H](C)C(=O)OCCOCCOCCOCCOC(=O)[C@H](C)c2ccc(CC(C)C)cc2)cc1 149300733 ARAGFSUIHFAIRQ-HNRBIFIRSA-N 570.767 6.127 0 20 KKAD CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)CSCc1nc(O)c2c3c(sc2n1)CCCC3 514390654 SAXXKGIVRPHPFO-UHFFFAOYSA-N 539.510 5.303 0 20 KKAD COc1ccc(CCNc2nnc(S[C@@H](C)c3nc(O)c4c(C)c(C)sc4n3)s2)cc1OC 514292261 LALJSJCHBQJICL-ZDUSSCGKSA-N 503.675 5.390 0 20 KKAD CCOC(=O)C1CCN(C(=O)CSc2nnc(-c3cc(Cl)ccc3OC)n2-c2ccc(OC)c(Cl)c2)CC1 514292516 LJAUWBOLOWNBFE-UHFFFAOYSA-N 579.506 5.152 0 20 KKAD CC(C)(C)c1ccc(C2=C[C@@H]3CCCC[C@H]3C3=C2O[P@](=O)(NS(=O)(=O)C(F)(F)F)Oc2c(-c4ccc(C(C)(C)C)cc4)cc4c(c23)CCCC4)cc1 1988181067 IKHNCAXUFWHXKI-RSNZKZCUSA-N 753.864 11.398 0 20 KKAD Brc1ccc([C@]23CC4C[C@](c5ccc(Br)cc5)(C2)C[C@@](c2ccc(Br)cc2)(C4)C3)cc1 2332239712 BDXHVDHTRYPMMX-YWDUBSAXSA-N 601.220 9.086 0 20 KKAD O=C(NC1CCN(C(=O)Nc2ccccc2)CC1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 12806092 LQFOEZPBFBGEOM-UHFFFAOYSA-N 500.002 5.619 0 20 KKAD Cc1cc(C)c(NC(=O)[C@H](C)Sc2nnc(S[C@H](C)C(=O)Nc3c(C)cc(C)cc3C)s2)c(C)c1 514374428 CAPTVTBKZAWUBQ-BGYRXZFFSA-N 528.769 6.627 0 20 KKAD CCc1sc(-c2nnc(CSc3nnc(-c4cccc(S(=O)(=O)N5CCCC5)c4)n3CC)o2)cc1C 514381720 PNANDLQAZKRDSD-UHFFFAOYSA-N 544.728 5.024 0 20 KKAD c1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)c1ccccc1n2-c1ccc(-n2c3ccccc3c3cccnc32)cc1 2332241043 ZPKIVRBOZILLTE-UHFFFAOYSA-N 574.687 10.373 0 20 KKAD CCOc1ccc(N/C(S)=C(/C(=O)c2ccc(Cl)cc2Cl)[n+]2ccc3c(c2)CCCC3)cc1 24077178 YZQVVJYGLYYEDA-UHFFFAOYSA-O 500.471 6.609 0 20 KKAD CCCCn1c(SCC(=O)Nc2c(Br)cc(Br)cc2Br)nnc1[C@@H](CC)N(C)C 514292525 LJUVDGSYEKROJL-OAHLLOKOSA-N 612.230 6.109 0 20 KKAD C[C@H](c1nnc(SCc2nc(O)c3c4c(sc3n2)CCCC4)n1-c1ccc(Cl)cc1)N(C)C 514294004 VQCYDJQYUDZSJS-CYBMUJFWSA-N 501.081 5.425 0 20 KKAD CN(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)Nc1ccc(NC(=O)C2CC2)cc1 515105312 QWOVSMCDHHGKTK-UHFFFAOYSA-N 500.002 6.205 0 20 KKAD C/C=C1\CN(C)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3cc4[nH]c5c(c4cc3OC)CCN3C[C@H]4C[C@@H](CC)[C@H]3[C@@]5(C(=O)OC)C4)C[C@H]1[C@@H]2C(=O)OC 1857523773 VCMIRXRRQJNZJT-PDUCEPLBSA-N 704.912 6.489 0 20 KKAD Cc1ccc([C@H]2O[C@@H](CO)[C@H](CC(=O)O)[C@H](CC(=O)O)[C@@H]2CC(=O)O)cc1Cc1ccc(-c2ccc(F)cc2)s1 2048529165 MHBOWXOZXYYYDG-XVVHTVDDSA-N 570.635 5.158 0 20 KKAD CC(C)(C)[S@](=O)N[C@@H](c1ccc(-c2ccccc2)cc1)c1ccccc1P(C1CCCCC1)C1CCCCC1 2088642692 MPNLFKSTBZVZJJ-FPCLRPRSSA-N 559.800 9.267 0 20 KKAD COc1ccc(OC)c([C@@H]2CCCN2C(=O)Nc2cc(NC(=O)N3CCC[C@@H]3c3cc(OC)ccc3OC)ccc2C)c1 514382698 ASHHKBCTDGZSCY-WDYNHAJCSA-N 588.705 6.767 0 20 KKAD CCCn1c(CCC(=O)N2CCC(c3c[nH]c4ccccc34)CC2)nc2cc(S(=O)(=O)N3CCCC3)ccc21 514403849 RUGJCQBPIRGXHH-UHFFFAOYSA-N 547.725 5.051 0 20 KKAD O=C(/C(=C(\S)Nc1ccc(Cl)cc1Cl)[n+]1ccc2c(c1)CCCC2)c1ccc2c(c1)OCO2 27206192 VIRDPNRTOOOVQK-UHFFFAOYSA-O 500.427 5.939 0 20 KKAD Cc1cccc(C(C)C)c1NC(=O)[C@@H](C)Sc1nnc(-c2c[nH]c3ccccc23)n1C[C@@H]1CCCO1 514290756 ALMMXJDQJPJOPO-UXHICEINSA-N 503.672 6.157 0 20 KKAD Cc1ccccc1NC(=O)Cc1nc(CSc2nc3sc4c(c3c(=O)n2C[C@@H]2CCCO2)CCCC4)cs1 514375374 PGGMCSTYOOTMBK-IBGZPJMESA-N 566.774 5.754 0 20 KKAD CCc1cccc[n+]1/C(C(=S)Nc1cc(Cl)cc(Cl)c1)=C(/O)c1sc2ccccc2c1C 912832917 ICJGQRNOOPERJC-UHFFFAOYSA-O 500.496 7.690 0 20 KKAD CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccccc2)c1/C=C/[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1 2048532140 HUXUIELNFLUZBY-XSWAMMJBSA-N 559.729 5.318 0 20 KKAD CC(/C=C/C[C@H](C)CCC[C@H](C)CCCC(C)C)=C\CC/C=C(\C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C 248299299 ZIXCQUUPXRSTEB-IXBJNDSESA-N 557.048 14.313 0 20 KKAD in-vitro CC1CCN(c2nnc(SCc3nnc(-c4ccccc4Br)o3)n2Cc2ccco2)CC1 514404524 GLKIDJADIMYOBM-UHFFFAOYSA-N 515.437 5.261 0 20 KKAD CN(C(=O)c1cccc(C(=O)Nc2ccc(Cl)c(-c3nnc4n3CCCCC4)c2)c1)c1ccccc1 519222386 UGJVQJZPQUQPSQ-UHFFFAOYSA-N 500.002 5.854 0 20 KKAD Cc1cc(N2CCCC2)ccc1NC(=O)c1ccccc1SCC(=O)NC12CC3CC(CC(C3)C1)C2 514294295 ZUBPGZRFOVBWSC-UHFFFAOYSA-N 503.712 6.025 0 20 KKAD CN(C)CC(C)(C)CNC(=S)/C(=C(/O)c1ccc2c(c1)CCC2)[n+]1ccc(Cc2ccccc2)cc1 727160439 CICQXCUXKJASQU-UHFFFAOYSA-O 500.732 5.442 0 20 KKAD O=C(Nc1cccc(OCc2cscn2)c1)c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1 505005712 NBXJDAJDDQXZFR-UHFFFAOYSA-N 500.001 5.429 0 20 KKAD CCCCn1c(SCC(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]2c2ccccc2)nnc1[C@H](CC)N(C)C 514374453 BWRZEQWRKLHKCO-CUBQBAPOSA-N 551.757 5.375 0 20 KKAD CCCCCCCCCCCCCCCC(=O)OC[C@@H](CSC[C@H](N)C(=O)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC 164150840 RLQVGUHLFOZAHD-WLTNIFSVSA-N 910.485 16.016 0 20 KKAD COC[C@H](C)n1c(C)cc(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C[C@H]2CCCO2)c1C 514292829 OMVMHFBWMQEHON-AZUAARDMSA-N 507.660 5.206 0 20 KKAD C(=Cc1ccc(N(c2ccccc2)c2ccccc2)cc1)c1ccc(C=Cc2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1 1875251928 ONFSYSWBTGIEQE-UHFFFAOYSA-N 616.808 12.967 0 20 KKAD O=C(Nc1cccnc1OCc1ccccc1)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 619139029 HWELWZHGOONMSC-UHFFFAOYSA-N 500.001 5.429 0 20 KKAD CCCC[C@H](c1ccc(-c2ccc(F)cc2)s1)c1cc([C@H]2O[C@@H](COC(C)=O)[C@H](CC(=O)O)[C@H](CC(=O)O)[C@@H]2CC(=O)O)ccc1C 2048529101 HYVBRTAHAMNDJZ-VEWNCENQSA-N 668.780 7.460 0 20 KKAD Cc1ccc[n+](/C(C(=S)NCCc2ccc(Cl)cc2Cl)=C(/O)c2ccc(CC(C)C)cc2)c1 726572804 GEGRIKWPPXZFAN-UHFFFAOYSA-O 500.515 6.831 0 20 KKAD CCOC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCCOc1ccc(I)cc1 2048541296 NOZZAZZDPDCLQI-UHFFFAOYSA-N 724.646 7.361 0 20 KKAD CC(C)(C)c1cc(CN2[C@H](C(C)(C)C)C(c3ccccc3)(c3ccccc3)O[P@@H]2=O)cc(C(C)(C)C)c1 2048556831 YTKLKWZMLRHSRK-GDLZYMKVSA-N 517.694 8.862 0 20 KKAD CCOC(=O)COc1cccc(-c2nc(Nc3ccc4c(cnn4C(=O)OC(C)(C)C)c3)c3ccccc3n2)c1 214488117 JROBCXLUHXEEEL-UHFFFAOYSA-N 539.592 6.115 0 20 KKAD CC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(CSc2nnc(NC[C@@H]3CCCO3)s2)cs1 514390165 ZVLIZQNMIVTPJQ-INIZCTEOSA-N 515.608 5.581 0 20 KKAD O=C(O)c1ccc(-c2ccc(C(=C(c3ccccc3)c3ccccc3)c3ccc(-c4ccc(C(=O)O)cc4)cc3)cc2)cc1 1988187903 HFPAUAFNKHJNMC-UHFFFAOYSA-N 572.660 9.424 0 20 KKAD O=S1(=O)NS(=O)(=O)c2c(-c3cccc4ccccc34)cc3ccccc3c2-c2c1c(-c1cccc3ccccc13)cc1ccccc21 198016509 SXKXKNDHEIGCQQ-UHFFFAOYSA-N 647.777 9.281 0 20 KKAD CC(=O)N(c1nc(CSc2nnc(-c3cccs3)n2C[C@H]2CCCO2)cs1)c1c(C)cc(C)cc1C 514375002 JOHWLPBAYFYGAK-OAQYLSRUSA-N 539.752 6.544 0 20 KKAD O=C(Nc1cccc(OCc2cscn2)c1)c1ccc(Cl)cc1NS(=O)(=O)c1ccccc1 524328074 RJHAUAOZUREHPJ-UHFFFAOYSA-N 500.001 5.429 0 20 KKAD CC(=O)NCCc1ccc(/C(O)=C(/C(=S)N[C@@H](C)c2ccccc2)[n+]2ccc3c(c2)CCCC3)cc1 917611058 YGKYYNFWQVTJOL-NRFANRHFSA-O 500.688 5.094 0 20 KKAD Cc1ccc(/C(O)=C(/C(=S)NC2CCN(Cc3ccccc3)CC2)[n+]2ccc(C(C)(C)C)cc2)cc1 920397893 YSFZLUSQFRWRTQ-UHFFFAOYSA-O 500.732 6.045 0 20 KKAD Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN([C@@H]2Nc3ccccc3Nc3sc(C)cc32)CC1 885163386 RKQNKLKEQVAJHO-VWLOTQADSA-N 512.708 7.047 0 20 KKAD O=Cc1ccc(C(=O)Nc2cc([C@@H]3CCCCN3C(=O)c3cc4c(Cl)cncc4s3)[nH]n2)s1 1817481041 GPAPCNSYNYRIGA-INIZCTEOSA-N 500.005 5.167 0 20 KKAD CCc1ccc(OCc2nnc(SCC(=O)c3cc(C)n([C@@H]4CCS(=O)(=O)C4)c3C)n2[C@H](C)c2ccccc2)cc1 514291542 GVTFZZHRJURTDE-ATIYNZHBSA-N 592.787 5.782 0 20 KKAD CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@H]([C@](O)(CCCCOC)c2ccc(C)c(F)c2)C1 117344995 RVNSIBHPMAOHSL-ZEZDXWPOSA-N 505.719 5.118 0 20 KKAD CC(C)(C)OC(=O)N1CCc2c(nn([C@@H]3CCN(C(=O)OCC4c5ccccc5-c5ccccc54)C3)c2C(=O)O)C1 953089899 NYMYXURINYOPND-LJQANCHMSA-N 558.635 5.070 0 20 KKAD COc1cc(-c2nnc(SCc3nc(O)c4ccc(Cl)cc4n3)n2C2CCCCC2)cc(OC)c1OC 514299700 OIWVLVBCDHUPSK-UHFFFAOYSA-N 542.061 6.071 0 20 KKAD O/C(=C(/C(=S)Nc1ccc(Cl)cc1)[n+]1ccc(Cc2ccccc2)cc1)c1ccc2c(c1)COC2 746020127 CRGXYRHJJVIFAS-UHFFFAOYSA-O 500.043 6.572 0 20 KKAD COc1ccc(-c2nnc(SCCC(=O)Nc3c(C)nn(-c4ccccc4)c3C)n2C[C@@H]2CCCO2)cc1 514391333 GZXRGRDVISTYAC-DEOSSOPVSA-N 532.670 5.056 0 20 KKAD O[C@H](CNCCOc1ccccc1OCCNC[C@@H](O)COc1cccc2[nH]c3ccccc3c12)COc1cccc2[nH]c3ccccc3c12 77285409 ROANAWWLGXNTOE-VSGBNLITSA-N 674.798 5.772 0 20 KKAD in-vitro Cc1ccc2nc(-c3cccnc3)cc(C(=O)N3CCN(C(=O)Nc4ccc(C)c(Cl)c4)CC3)c2c1 730530839 FKOLYAJNAPZANA-UHFFFAOYSA-N 500.002 5.557 0 20 KKAD O=C(c1ccc(O[C@H]2CCOC2)cc1)c1cc(-c2ccc(Cl)c(C(=O)c3ccc(O[C@H]4CCOC4)cc3)c2)ccc1Cl 2048529053 CPNHKRIPPKDQJZ-NSOVKSMOSA-N 603.498 7.458 0 20 KKAD O=C(O)c1ccc(/C=C/c2cc(/C=C/c3ccc(C(=O)O)cc3)c(/C=C/c3ccc(C(=O)O)cc3)cc2/C=C/c2ccc(C(=O)O)cc2)cc1 2048532878 FVVJCWNMOQWJQK-DCLBUZTQSA-N 662.694 9.161 0 20 KKAD CC[C@H](c1nnc(S[C@@H](C)C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)n1CCN1CCOCC1)N(C)C 514291514 FVQYULQNSQBJLX-SQJMNOBHSA-N 593.823 5.327 0 20 KKAD COc1cccc(/C=C2/CCc3c2nc2ccccc2c3C(=O)N(C)Cc2nnc3n2CCCCC3)c1OC 514302533 GEAZKSMJNGLTMH-ZZEZOPTASA-N 523.637 5.329 0 20 KKAD CC(=O)N(c1nc(CSc2nnc(N3CCC(C)CC3)n2C[C@@H]2CCCO2)cs1)c1ccccc1F 514393033 LOZWTGVPGQPHDY-FQEVSTJZSA-N 530.695 5.266 0 20 KKAD C[N+](C)=c1ccn(/C(C(=S)Nc2ccc(SC(F)F)cc2)=C(/O)c2ccc3c(c2)COC3)cc1 746018577 UMTWAQWYFMGVOC-UHFFFAOYSA-O 500.616 5.188 0 20 KKAD Cc1c(-n2c(SCC(=O)N[C@H]3CCCC[C@H]3C)nnc2-c2ccccc2Cl)c(=O)n(-c2ccccc2)n1C 514301732 DCKDKXORUMINBL-JPYJTQIMSA-N 551.116 5.173 0 20 KKAD COc1cc(-c2nnc(CSc3nc4sc(C)c(C)c4c(=O)n3C(C)C)o2)cc(OC)c1OC 514376363 JHOWVPBTZSLYTF-UHFFFAOYSA-N 502.618 5.024 0 20 KKAD O=C(CSc1ccccc1C(=O)N1CCC(C(=O)N2CCCC2)CC1)Nc1cc(Cl)cc(Cl)c1 514403347 YOIADKYNLGAUNL-UHFFFAOYSA-N 520.482 5.199 0 20 KKAD C(=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)\c1ccc(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1 101710777 ONFSYSWBTGIEQE-NBHCHVEOSA-N 616.808 12.967 0 20 KKAD COc1ccnc(C[S@@](=O)c2nc3cc(OC(F)F)c(-c4cc5[nH]c([S@@](=O)Cc6nccc(OC)c6OC)nc5cc4OC(F)F)cc3[nH]2)c1OC 212585437 HTDAWOKDELVUAB-NZUCHVTOSA-N 764.736 5.749 0 20 KKAD in-vitro COc1ccc(COC[C@H](O)CSc2nnc(-c3cc(OC)c(OC)c(OC)c3)n2C2CCCCC2)cc1 514292086 KKMKHAGOQGDJBF-QFIPXVFZSA-N 543.686 5.155 0 20 KKAD Cc1cc(C)c(NC(=O)CNC(=O)CSc2nnc(CN3CCCCC3)n2-c2ccccc2C(F)(F)F)c(C)c1 514303666 XWWZMZWERWAIEC-UHFFFAOYSA-N 574.673 5.044 0 20 KKAD O=C(c1ccc(F)cc1)c1ccc2c(c1)c1cc(C(=O)c3ccc(F)cc3)ccc1n2-c1ccc(F)cc1 1857776090 KFGUCMMNKGXZJX-UHFFFAOYSA-N 505.495 7.663 0 20 KKAD CC[C@H](C)n1c(SCC(=O)N(C)CC(=O)Nc2ccccc2C(F)(F)F)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 514294051 VYUWEIVPESDMNZ-IBGZPJMESA-N 640.754 5.155 0 20 KKAD COc1cccc(NCc2nnc(SCC(=O)N3CCC[C@H]3c3ccc4c(c3)OCCCO4)n2C2CCCCC2)c1 514299372 DJZPINPJSANMEQ-SANMLTNESA-N 577.751 6.021 0 20 KKAD COc1ccccc1N(C(C)=O)c1nc(CSc2nc3sc(C)c(C)c3c(=O)n2C2CCCC2)cs1 514375763 WQVDFZQQSDRXOQ-UHFFFAOYSA-N 540.736 6.632 0 20 KKAD C[C@H](NC(=S)/C(=C(/O)c1cccc(N2CCCC2=O)c1)[n+]1ccc(C(C)(C)C)cc1)c1ccccc1 917610539 TZJCERUDPXLDHF-NRFANRHFSA-O 500.688 5.960 0 20 KKAD CC(C)c1ccc(N/C(S)=C(/C(O)=c2ccc3c(c2)CCC(=O)N=3)[n+]2ccc(C(C)(C)C)cc2)cc1 912800155 IRBLTBLXFYQXFT-UHFFFAOYSA-O 500.688 5.022 0 20 KKAD COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)[C@H](F)[C@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1 150657908 RAIBEZUVTIPFOJ-RWJNZVCKSA-N 651.691 5.118 0 20 KKAD Cc1cc(C)n(-c2ccc(Cl)c(C(=O)Nc3ccc(CC(=O)N4CCCc5ccccc54)cc3)n2)n1 503827584 HZTCLAAQAQACCH-UHFFFAOYSA-N 500.002 5.312 0 20 KKAD CC(C)(c1ccc(OC[C@@H]2CO2)cc1)c1ccc([C@@](C)(c2ccc(OC[C@@H]3CO3)cc2)c2ccc(OC[C@H]3CO3)cc2)cc1 142766544 TVPNSPVSCKWFEU-NYDUWQFHSA-N 592.732 6.700 0 20 KKAD Cc1noc(C)c1CSc1ncccc1C(=O)Nc1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1 514301023 WAIOPGMANVFCOD-UHFFFAOYSA-N 514.673 5.184 0 20 KKAD CCCC[C@@H](CC)Cc1ccc(-c2c3ccsc3c(-c3ccc(C[C@H](CC)CCCC)o3)c3ccsc23)o1 2332240930 AUOGEFZFXOZPAA-DNQXCXABSA-N 546.842 12.154 0 20 KKAD COc1cccc(NCc2nnc(SCC(=O)N(Cc3ccco3)CC(F)(F)F)n2C2CCCCC2)c1 514301830 DPAWNAPEVPKAGS-UHFFFAOYSA-N 537.608 5.680 0 20 KKAD CC[C@H](C)n1c(SCc2nc(O)c3c(C)c(C)sc3n2)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 514302338 DAERPJVFIHLJLE-HNNXBMFYSA-N 560.771 5.566 0 20 KKAD CCn1c(SCc2csc(N(C(C)=O)c3ccc(C)c(C)c3)n2)nnc1-c1cccc(S(=O)(=O)N2CCCC2)c1 514403651 WUPFVJZFSDCEPE-UHFFFAOYSA-N 596.804 5.800 0 20 KKAD O=C(/C(=C(\S)Nc1cc(Cl)cc(Cl)c1)[n+]1ccc2c(c1)CCCC2)c1ccc2c(c1)OCO2 27298028 CKUJRAWCJQKWMS-UHFFFAOYSA-O 500.427 5.939 0 20 KKAD O=C(Nc1cccc(OCc2cscn2)c1)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1 505006691 VUGFGPMGPLUQES-UHFFFAOYSA-N 500.001 5.429 0 20 KKAD COc1cccc(NCc2nnc(SCC(=O)N(C)Cc3ccccc3OC)n2C2CCCCC2)c1 514384553 PRHLGVZUFTZJGM-UHFFFAOYSA-N 509.676 5.163 0 20 KKAD C[C@@H](Sc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1)C(=O)Nc1ccccc1C(F)(F)F 514389065 XYXDAFWQNDJBPQ-MRXNPFEDSA-N 507.557 5.530 0 20 KKAD CC(C)(O)c1ccccc1CC[C@@H](c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)[S@](=O)CC1(CC(=O)O)CC1 72132263 QFTNWCBEAVHLQA-NATGGWFFSA-N 602.196 7.964 0 20 KKAD in-vitro O=C(Nc1ccccc1OCc1cscn1)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1 503922019 UGSSJOABWANKIE-UHFFFAOYSA-N 500.001 5.429 0 20 KKAD COc1cccc(/C=C2\C[C@@H](C)Cc3c2nc2ccccc2c3C(=O)N2CCC(C(=O)N3CCCC3)CC2)c1OC 514403144 VSYPYMVKEAXTRU-FNBPXTNNSA-N 553.703 5.850 0 20 KKAD C[C@@H](Sc1nnc(CNc2cccc(C(F)(F)F)c2)n1C1CCCCC1)C(=O)Nc1cccc(S(N)(=O)=O)c1 514403637 WKEPZOYYXUPWCJ-MRXNPFEDSA-N 582.674 5.181 0 20 KKAD CCCC[C@H](CC)Cc1ccc(-c2c3cc(Br)sc3c(-c3ccc(C[C@@H](CC)CCCC)s3)c3cc(Br)sc23)s1 1988178579 PVTZWLHMYPECNK-VXKWHMMOSA-N 736.770 14.616 0 20 KKAD Cc1cc(C(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2C(C)C)c(C)n1[C@H]1CCS(=O)(=O)C1 514293973 YJXMMEFIUIFQKQ-KRWDZBQOSA-N 541.526 5.586 0 20 KKAD C[C@H](c1nnc(SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)n1-c1ccccc1)N1CCCCC1 514295972 DHJQZLGJEKOQSQ-ZJSXRUAMSA-N 533.698 5.041 0 20 KKAD CC(C)(C)P1Cc2ccc3cccc(c3c2)-c2cccc3ccc(cc23)[C@H]1[C@@H]1c2ccc3ccccc3c2-c2c(ccc3ccccc23)CP1C(C)(C)C 1848349919 UYRABXVYAVQHRA-KUSQLHRJSA-N 734.904 16.004 0 20 KKAD CC(C)(C)c1ccc(C2=C[C@@H]3CCCC[C@@H]3C3=C2O[P@@](=O)(NS(=O)(=O)C(F)(F)F)Oc2c(-c4ccc(C(C)(C)C)cc4)cc4c(c23)CCCC4)cc1 1988181065 IKHNCAXUFWHXKI-PEESPILVSA-N 753.864 11.398 0 20 KKAD O=C(NCCc1ccn(-c2ccccc2)n1)Nc1ccc2c(c1)CCC(=O)N2Cc1ccc(Cl)cc1 508293598 UKPNNXSOXNQIRS-UHFFFAOYSA-N 500.002 5.369 0 20 KKAD Cc1cc(N2CCCC2)ccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 514377757 IAQDXYHIBFRTDJ-UHFFFAOYSA-N 530.012 5.307 0 20 KKAD COc1ccc(-c2nnc(SCCC(=O)Nc3c(C)nn(-c4ccccc4)c3C)n2C[C@H]2CCCO2)cc1 514391334 GZXRGRDVISTYAC-XMMPIXPASA-N 532.670 5.056 0 20 KKAD Cc1cc(C)cc(N(C(=O)C2CCN(C(=O)C(C)C)CC2)c2nc(-c3ccc(Br)cc3)cs2)c1 514402315 NZSABLSEKNWKON-UHFFFAOYSA-N 540.527 6.749 0 20 KKAD CC(C)(C)OC(=O)N1CCCC[C@H]1COc1nc2ccccc2nc1OC[C@@H]1CCCCN1C(=O)OC(C)(C)C 100111051 DFSXUCNIFDOSRY-VXKWHMMOSA-N 556.704 5.967 0 20 KKAD CC(=O)NCc1ccc(/C(O)=C(/C(=S)N[C@@H](C)c2cccs2)[n+]2ccc(C(C)(C)C)cc2)s1 726576833 IVPFIXRUPSQQCO-INIZCTEOSA-O 500.735 5.593 0 20 KKAD Cc1cccc(N/C(S)=C(\C(=O)c2ccc(NC(=O)C(C)C)cc2)[n+]2ccc3c(c2)CCCC3)c1C 27174742 PGCWFTCMTLWXGI-UHFFFAOYSA-O 500.688 6.115 0 20 KKAD O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)C(=O)N[C@H](c1ccccc1)c1ccc(Cl)cc1 515266762 GYZWKAHDTHRKJZ-RUZDIDTESA-N 500.002 5.169 0 20 KKAD Cc1ccc(O)c[n+]1/C(C(=S)NCCc1ccc(Cl)cc1Cl)=C(/O)c1ccc(Cl)s1 726573094 LPOVCFVDWQTTOP-UHFFFAOYSA-O 500.880 6.053 0 20 KKAD Cc1cc[n+](/C(C(=S)NC2CCN(Cc3ccccc3)CC2)=C(/O)c2ccc(C(C)(C)C)cc2)cc1 920396749 QWSYZFIJDRIJFH-UHFFFAOYSA-O 500.732 6.045 0 20 KKAD N[C@@H](CCC(=O)N[C@@H](CSC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(CC(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 1857776675 ONRPQKKYGVSVNZ-HEVIKAOCSA-N 751.814 5.208 0 20 KKAD CN(Cc1ccccc1)C[C@@H](N1CCN([C@H](CN(C)Cc2ccccc2)C(C)(C)C)[PH]1=O)C(C)(C)C 2048556795 ONOSZJNLNDOYEC-VSGBNLITSA-N 512.723 6.087 0 20 KKAD Cc1cc(C)cc(C2(c3cc(C)cc(C)c3)O[PH](=O)OC(c3cc(C)cc(C)c3)(c3cc(C)cc(C)c3)[C@H]3OC(C)(C)O[C@@H]32)c1 2048556801 PZGZAACDLWQHMF-ZPGRZCPFSA-N 624.758 9.298 0 20 KKAD COc1ccc(C[C@H](C)NC[C@H](O)c2ccc(O)c(N[C@H](CN[C@H](C)Cc3ccc(OC)cc3)c3ccc(O)c(NC=O)c3)c2)cc1 212596471 XWHIFWOMBHPOAH-GMKZEXQESA-N 642.797 5.312 0 20 KKAD CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@](O)(CCCCOC)c2ccc(C)c(F)c2)C1 117344990 RVNSIBHPMAOHSL-ALTZYDRJSA-N 505.719 5.118 0 20 KKAD CCCCCCc1cc(Br)sc1-c1ccc(-c2sc(Br)cc2CCCCCC)s1 196607633 BDRBPSFUGHNLCG-UHFFFAOYSA-N 574.513 10.976 0 20 KKAD CC1(C)c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)ccc2-c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc21 202016958 DJWGAIFXUZSFHJ-UHFFFAOYSA-N 676.863 13.521 0 20 KKAD Cc1c(C)c(B(c2c(C)c(C)c(I)c(C)c2C)c2c(C)c(C)c(I)c(C)c2C)c(C)c(C)c1I 205409264 QMEHGZNQAKSLCI-UHFFFAOYSA-N 788.142 7.718 0 20 KKAD CN1CCN([C@H]2CC[C@H](n3cc(-c4ccc(NS(=O)(=O)c5cccc(Cl)c5Cl)c(F)c4)c4c(N)ncnc43)CC2)CC1 257845591 LCMWDFXRHRLQPG-MXVIHJGJSA-N 632.593 5.658 0 20 KKAD CCCCCCSc1ccc(-c2ccc(-c3ccnc(-c4cc(-c5ccc(-c6ccc(SCCCCCC)s6)s5)ccn4)c3)s2)s1 150363242 PVFSVOCKWIYZNG-UHFFFAOYSA-N 717.154 14.402 0 20 KKAD O=C(CSc1ccccc1C(=O)N1CCC(C(=O)NCc2ccccc2)CC1)NC12CC3CC(CC(C3)C1)C2 514385479 IPJDEBLJEYUIPU-UHFFFAOYSA-N 545.749 5.032 0 20 KKAD Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(C(=O)CCNc2ncnc3c2c(-c2ccc(Oc4ccccc4)cc2)nn3[C@H]2CCCNC2)C1 2048529058 DEGIEASRXNKSOM-SZAHLOSFSA-N 826.966 8.057 0 20 KKAD CC(C)Cc1ccc([C@H](C)C(=O)OCCOCCOCCOCCOC(=O)[C@@H](C)c2ccc(CC(C)C)cc2)cc1 149300948 ARAGFSUIHFAIRQ-NSOVKSMOSA-N 570.767 6.127 0 20 KKAD COc1cccc(NCc2nnc(S[C@@H](C)C(=O)NCC(=O)Nc3ccc(F)c(F)c3F)n2C2CCCCC2)c1 514299826 JHWSFAFNQOGTOR-INIZCTEOSA-N 576.645 5.057 0 20 KKAD O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)C(=O)N[C@H](c1ccccc1)c1ccc(Cl)cc1 642792481 IVSPGKBSWLZSHH-RUZDIDTESA-N 500.002 5.169 0 20 KKAD CC1(C)c2cc(-c3ccc(Br)cc3)ccc2-c2ccc(-c3ccc(Br)cc3)cc21 114658900 WALDNJBHNDUKDF-UHFFFAOYSA-N 504.265 8.852 0 20 KKAD O=C(CSc1nnc(-c2cccs2)n1C[C@H]1CCCO1)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 514291370 FJZUSLFBLHGMKA-GOSISDBHSA-N 596.200 5.135 0 20 KKAD O=C(C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)N1CCC[C@H]1c1nc2ccccc2s1 514376664 PLCCHJFWDLYUGR-FQEVSTJZSA-N 523.602 5.080 0 20 KKAD CN(Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2ccccn2)c1)N(C)Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2ccccn2)c1 2048529344 GXQXUJIOSFPQKT-UHFFFAOYSA-N 688.782 5.645 0 20 KKAD C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(Oc1ccc(Br)cc1)Oc1ccc(Br)cc1 2048529473 IVIDSXBGQHXBIZ-CQSZACIVSA-N 597.204 5.647 0 20 KKAD O=C(OC[C@H]1O[C@@H](OC(=O)c2ccc(Cl)cc2)[C@H](OC(=O)c2ccc(Cl)cc2)[C@@H](OC(=O)c2ccc(Cl)cc2)[C@H]1OC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 2171560640 VQBKQFKOJSSHCF-FDPJKMPCSA-N 872.921 9.369 0 20 KKAD CCc1cccc(CC)c1NC(=O)CSc1nnc(SCC(=O)Nc2c(CC)cccc2CC)s1 48523456 LWAGIRLHBYWPJU-UHFFFAOYSA-N 528.769 6.249 0 20 KKAD CCOc1cc(NC(=O)[C@H](CC(C)C)N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c(OCC)cc1NC(=O)c1ccccc1 514378326 FUBFUWSSQBKLCA-HWBMXIPRSA-N 547.652 5.041 0 20 KKAD O=C1CCCN1c1cccc(/C(O)=C(/C(=S)Nc2ccc(OC(F)(F)F)cc2)[n+]2ccccc2)c1 912832056 IUHCXLAIZSRVRZ-UHFFFAOYSA-O 500.522 5.323 0 20 KKAD CCc1cccc(N/C(S)=C(/C(=O)c2ccc(N3CCCC3=O)cc2)[n+]2ccc(C(C)(C)C)cc2)c1 27294174 LGQSBPDXXIVZCE-UHFFFAOYSA-O 500.688 6.012 0 20 KKAD CCCCn1c(SCC(=O)N(Cc2ccccc2)c2nc(C)c(C(=O)OCC)s2)nnc1[C@@H](CC)N(C)C 514291349 DKLLKANLNYZTCV-OAQYLSRUSA-N 558.774 5.358 0 20 KKAD CCOc1cc(-c2nnc(S[C@@H](C)C(=O)Nc3cccc(NC(C)=O)c3)o2)cc(OCC)c1OCC 514395415 JTRGDNJTDOOMDW-HNNXBMFYSA-N 514.604 5.010 0 20 KKAD O=C(NCc1cccc(NC(=O)NCc2ccncc2)c1)NCc1ccccc1-c1ccc(Cl)cc1 588918020 CFPQLUAUBAWTPN-UHFFFAOYSA-N 500.002 5.723 0 20 KKAD C[C@H](Sc1nc2scc(-c3ccccc3Cl)c2c(=O)n1C)C(=O)Nc1ccc2c(c1)OCO2 680518891 FNISHEQWEKBZGX-LBPRGKRZSA-N 500.001 5.163 0 20 KKAD CN(Cc1ccn(-c2ccccc2)n1)C(=O)Nc1ccc2c(c1)CCC(=O)N2Cc1ccc(Cl)cc1 744807050 VUGCYZFHUJBPJR-UHFFFAOYSA-N 500.002 5.669 0 20 KKAD COc1ccc(C(=O)/C(=C(/S)Nc2cccc(Cl)c2C)[n+]2ccc3c(c2)CCCC3)cc1Cl 27165009 UYMOAHVNGKMEBT-UHFFFAOYSA-O 500.471 6.528 0 20 KKAD CC(C)[C@H]1CC[C@@H](C)C[C@H]1OP(=O)([C@H](NCc1ccccc1)c1ccccc1)[C@H](NCc1ccccc1)c1ccccc1 198721266 RAPFOZGIGRNWEG-MOABGDIYSA-N 594.780 9.719 0 20 KKAD C[C@@H](Sc1nnc(-c2c[nH]c3ccccc23)n1C[C@H]1CCCO1)C(=O)NC12CC3CC(CC(C3)C1)C2 514374320 ACJGWVDHPOCTIH-GNNADSETSA-N 505.688 5.171 0 20 KKAD C[C@]1(CC(=O)Nc2nccs2)NCCc2cc(OC[C@@H]3CCCCO3)c(Oc3ccc(-c4ccc(C(=O)O)cc4)c(F)c3)cc21 2048541307 QSQMEZHJQDPPNQ-WNSROMTISA-N 631.726 6.777 0 20 KKAD Cc1cc([C@@]2(c3cc(C)c(OP(=O)(O)O)cc3C(C)C)OC(=O)c3ccccc32)c(C(C)C)cc1O 5224764 FZXREFXOJQGDQJ-NDEPHWFRSA-N 510.523 6.190 0 20 KKAD CCCn1c(SCc2csc(N(C(C)=O)c3ccccc3OC)n2)nc2sc3c(c2c1=O)CCC3 514375070 LDMKIUFQJIPOTH-UHFFFAOYSA-N 526.709 5.799 0 20 KKAD COC(=O)c1ccc(Cl)c(NC(=O)CSCc2nc(O)c3c(-c4ccccc4)csc3n2)c1 603447259 WBQSOUZGOFYLRE-UHFFFAOYSA-N 500.001 5.376 0 20 KKAD CC(C)(C)c1cc[n+](/C(C(=O)c2ccc3c(c2)CCO3)=C(/S)Nc2ccc(Cl)cc2Cl)cc1 27205542 FIXJVHSEWUIGDU-UHFFFAOYSA-O 500.471 6.564 0 20 KKAD Cc1ccc(O)c[n+]1/C(C(=S)N[C@H](C)c1ccc(Cl)cc1Cl)=C(/O)c1ccc2c(c1)CCC2 726569395 FPVJJNPSRULTQW-MRXNPFEDSA-O 500.471 6.346 0 20 KKAD CCCCCCC(CCCCCC)N1C(=O)c2ccc3c4c(ccc(c24)C1=O)[C@@H]1C=CC2=C4C1=C3C=C[C@@H]4C(=O)N(C(CCCCCC)CCCCCC)C2=O 1525643012 VNMYENPSGNWZJQ-HQLCXMBOSA-N 757.072 12.327 0 20 KKAD CC(C)c1ccc(/C(O)=C(/C(=S)NCCCN(C)c2ccccc2)[n+]2ccc3c(c2)CCCC3)cc1 726572156 VEFSPHAPJUJPBX-UHFFFAOYSA-O 500.732 6.304 0 20 KKAD CCc1ccc(N/C(S)=C(/C(=O)c2ccc(NC(=O)C(C)C)cc2)[n+]2ccc3c(c2)CCCC3)cc1 27203845 WLTLOCHBMKZPKW-UHFFFAOYSA-O 500.688 6.061 0 20 KKAD Cc1cc[n+](/C(C(=O)c2ccc(Cl)cc2Cl)=C(/S)Nc2ccc(OC(F)(F)F)cc2)cc1 27288964 CILKTSNNTLSWKQ-UHFFFAOYSA-O 500.349 6.539 0 20 KKAD CC(=O)N(c1nc(CSc2nnc([C@@H](C)N3CCCCC3)n2-c2ccccc2)cs1)c1c(C)cc(C)cc1Cl 514381463 GCTUQDVHKTUSHC-OAQYLSRUSA-N 581.211 7.518 0 20 KKAD O=C(CSc1nnc(N2CCCCC2)n1C[C@H]1CCCO1)N1N=C(c2cccs2)C[C@H]1c1cccs1 514393103 NQMMZUVUEHNSDK-QUCCMNQESA-N 542.756 5.040 0 20 KKAD C[C@H](NC(=O)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2ccccc12)c1ccccc1 1503886526 CPDKCWNAYYOWLG-VWLOTQADSA-N 600.729 7.862 0 20 KKAD CCOc1cc(/C=C2\CN(C)Cc3c2nc2ccccc2c3C(=O)O)ccc1OCC(=O)N(C(C)C)C(C)C 514295459 BFZDXVWXAQOQJK-HYARGMPZSA-N 531.653 5.342 0 20 KKAD COc1cc(NC(=O)CSc2nnc(CN3CCCCC3)n2-c2ccccc2C(F)(F)F)cc(OC)c1OC 514375347 OTRGBKINYOVKJY-UHFFFAOYSA-N 565.618 5.029 0 20 KKAD Cc1cc[n+](/C(C(=O)c2ccc(NC(=O)C(C)C)cc2)=C(\S)Nc2ccccc2C(F)(F)F)cc1 27085831 OOULOEARWWQGOR-UHFFFAOYSA-O 500.566 5.947 0 20 KKAD C[C@@H](Sc1nnc(CN2CCCC2)n1Cc1ccccc1)C(=O)Nc1ccc(Cl)cc1C(F)(F)F 514392502 WXKUEYQBEMLFRF-MRXNPFEDSA-N 524.012 5.714 0 20 KKAD Cc1ccc[n+](/C(C(O)=c2ccc3c(c2)CCC(=O)N=3)=C(/S)Nc2c(C(C)C)cccc2C(C)C)c1 917609267 PNEYXPXLDAVAII-UHFFFAOYSA-O 500.688 5.156 0 20 KKAD O=C(O)c1ccc2cc(OCC(COc3ccc4cc(C(=O)O)ccc4c3)(COc3ccc4cc(C(=O)O)ccc4c3)COc3ccc4cc(C(=O)O)ccc4c3)ccc2c1 2048532896 LSFHXNNXRFUYRM-UHFFFAOYSA-N 816.815 9.694 0 20 KKAD COc1cccc(NCc2nnc(SCC(=O)Nc3ccc(C)cc3Cl)n2C2CCCCC2)c1 514302043 AMALXUOQQTVUCA-UHFFFAOYSA-N 500.068 6.097 0 20 KKAD CCCc1cc[n+](/C(C(=S)N[C@H](C)c2ccc(Cl)cc2Cl)=C(/O)c2cc(C)ccc2C)cc1 726570397 MRELKLDWMANNNY-LJQANCHMSA-O 500.515 7.412 0 20 KKAD COc1ccccc1-c1nc(C(=O)OCc2csc(N(C(C)=O)c3cccc(Cl)c3)n2)cs1 746916917 FOIHJPPYAMRONS-UHFFFAOYSA-N 500.001 5.970 0 20 KKAD COC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)CSc1nnc(-c2ccccc2C)o1 800789621 JKXAUMZEZYJOGV-UHFFFAOYSA-N 500.001 5.944 0 20 KKAD CCCCCCC(CCCCCC)N1C(=O)c2ccc3c4c(ccc(c24)C1=O)[C@H]1C=CC2=C4C1=C3C=C[C@@H]4C(=O)N(C(CCCCCC)CCCCCC)C2=O 1525643016 VNMYENPSGNWZJQ-VQOCUYOESA-N 757.072 12.327 0 20 KKAD COc1cc2nccc(Oc3ccc(N(C(=O)C4(C(N)=O)CC4)c4ccc(Cl)cc4)cc3)c2cc1OC 2048532500 WMMXWHDPEPVYSS-UHFFFAOYSA-N 517.969 5.628 0 20 KKAD CC(C)(C)OC(=O)N1CC2(CC2)C[C@@H]1c1ncc(-c2ccc3c(c2)C(F)(F)C(F)(F)c2cc(Br)ccc2-3)[nH]1 261508353 RNVATKPKBMQRFD-JOCHJYFZSA-N 592.431 8.166 0 20 KKAD c1ccc(N(c2ccccc2)c2ccc(-c3c4c(c(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)c5nsnc35)N=S=N4)cc2)cc1 1585337416 RMXBNRPOIWAOCU-UHFFFAOYSA-N 680.862 12.691 0 20 KKAD CC(C)OC(=O)[C@H](C)N[P@@](=O)(CO[C@H](C)Cn1cnc2c(N[P@](=O)(CO[C@H](C)Cn3cnc4c(N)ncnc43)Oc3ccccc3)ncnc21)Oc1ccccc1 2048529644 TXNDCOABGTWAKP-HRBHTPPGSA-N 821.773 5.859 0 20 KKAD CCn1c(CSc2nnc(C3CC3)n2Cc2ccccc2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 514376956 VQYFVRQCAQAMLP-UHFFFAOYSA-N 536.727 5.040 0 20 KKAD C1=[N+](CC(c2ccccc2)c2ccccc2)[C@@H](c2ccccc2)[C@H](c2ccccc2)N1CC(c1ccccc1)c1ccccc1 2332237476 RVTJHKZZKHGBLV-MJPWBCPGSA-N 583.799 9.490 0 20 KKAD CCc1cccc[n+]1/C(C(=S)N[C@@H](C)c1ccc(Cl)cc1Cl)=C(/O)c1ccc2c(c1)CCO2 726569218 CLUJYOKNCAGNFO-INIZCTEOSA-O 500.471 6.340 0 20 KKAD CSc1cc(/C(O)=C(/C(=S)Nc2cccc3ccccc23)[n+]2cccc(C)c2)ccc1NC(C)=O 917606831 GQNTXGDCDRMEFQ-UHFFFAOYSA-O 500.669 6.439 0 20 KKAD Cc1ccc(C(=O)c2cc(-c3ccc(N4c5ccccc5Oc5ccccc54)cc3)c(C(=O)c3ccc(C)cc3)cc2-c2ccc(N3c4ccccc4Oc4ccccc43)cc2)cc1 2332241011 SKDNDHNYIPQUPZ-UHFFFAOYSA-N 828.968 15.250 0 20 KKAD Brc1ccc2c(c1)-c1c(c3c(c4c1Cc1ccc(Br)cc1-4)Cc1ccc(Br)cc1-3)C2 139155573 VRJOLFBGTNBHCL-UHFFFAOYSA-N 579.129 8.688 0 20 KKAD CCCn1c(CCC(=O)N2CCC[C@@H]2c2nc3ccccc3s2)nc2cc(S(=O)(=O)N(CC)CC)ccc21 514376212 DEBGJORWMWDKIT-XMMPIXPASA-N 553.754 5.383 0 20 KKAD Cc1ccc[n+](/C(C(=O)c2ccc(NC(=O)C(C)C)cc2)=C(\S)Nc2cccc(C(F)(F)F)c2)c1 27078024 VXFOFCRPVWYMGN-UHFFFAOYSA-O 500.566 5.947 0 20 KKAD CCCCc1ccc(NC(=S)/C(=C(/O)c2cccc(N3CCCC3=O)c2)[n+]2ccccc2CC)cc1 912840004 WXKFRAUGKQQDRC-UHFFFAOYSA-O 500.688 6.329 0 20 KKAD CC(C)(C)OC(=O)N1C[C@@H](C(=O)N2CCC(c3ccccc3)CC2)[C@]2(CCCc3cc(Br)ccc32)C1 97972239 BSKUHOUDEISYNX-FREGXXQWSA-N 553.541 6.296 0 20 KKAD CC(C)(C)C(=O)Oc1c(Cl)cc2c(c1Cl)Oc1c(cc(Cl)c(OC(=O)C(C)(C)C)c1Cl)C21OC(=O)c2c(Cl)cc(C(=O)NCCCCCCO)c(Cl)c21 498051310 QUFDJGWKGSOJMT-UHFFFAOYSA-N 850.403 10.361 0 20 KKAD Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C2=Nc3ccccc3Nc3sc(C)cc32)CC1 1690154871 MLQMWTKHBAHDAN-UHFFFAOYSA-N 510.692 7.015 0 20 KKAD N[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 137229340 UAFRRXZZFZVSHX-ZYSDIQSLSA-N 539.672 5.643 0 20 KKAD O=S1(=O)NS(=O)(=O)c2c(-c3ccccc3)cc3ccccc3c2-c2c1c(-c1ccccc1)cc1ccccc21 139770489 PWYCHXXYIJOTQU-UHFFFAOYSA-N 547.657 6.975 0 20 KKAD COc1cccc(NCc2nnc(SCC(=O)Nc3ccccc3Br)n2C2CCCCC2)c1 514384303 NOHODDHTTSQOBO-UHFFFAOYSA-N 530.492 5.897 0 20 KKAD COc1cccc(Cn2c(NC(=O)c3c(C)nn(Cc4ccc(C)cc4)c3Cl)nc3ccccc32)c1 728003151 QKRWQGBXAMUTIA-UHFFFAOYSA-N 500.002 5.861 0 20 KKAD COc1ccc(C)cc1/C(O)=C(/C(=S)Nc1cc(Cl)cc(Cl)c1)[n+]1ccc2c(c1)CCCC2 748290448 BMKMTSSZDUYFEP-UHFFFAOYSA-O 500.471 6.800 0 20 KKAD CC(C)(C)C(=O)OC[C@@H](OC(=O)C(C)(C)C)[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2)[C@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C 2048529215 QMWPOMNRLJFCJS-GSAWLEMGSA-N 787.387 8.001 0 20 KKAD CCC(CC)c1cc[n+](/C(C(=O)c2ccc(Br)cc2)=C(/S)Nc2ccccc2F)cc1 24077775 QWTXIBBTRFCCHU-UHFFFAOYSA-O 500.457 6.830 0 20 KKAD COc1cc(-c2noc(CSc3nnc(-c4cccs4)n3C[C@@H]3CCCO3)n2)ccc1OC(F)F 514300732 SBLAHJWJLSGDJY-AWEZNQCLSA-N 521.571 5.138 0 20 KKAD COc1cc(-c2nnc(SC[C@H](O)COc3ccc(CCC(C)=O)cc3)n2C2CCCCC2)cc(OC)c1OC 514377559 ZVEAFDMPAYTYDA-XMMPIXPASA-N 569.724 5.530 0 20 KKAD CC(C)(c1ccc(OC[C@@H]2CO2)cc1)c1ccc(C(C)(c2ccc(OC[C@@H]3CO3)cc2)c2ccc(OC[C@@H]3CO3)cc2)cc1 112972726 TVPNSPVSCKWFEU-KUFDTJSHSA-N 592.732 6.700 0 20 KKAD CC(C)[C@H]1CC[C@@H](C)C[C@H]1OP(=O)(C[C@H](O)CN1CCOCC1)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C 209952197 PDUVASMJZRPEOU-KSKUNFRDSA-N 501.689 5.827 0 20 KKAD O=c1c(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(N[C@@H]2CCCC[C@H]2N2CCCCC2)c1=O 653842858 PDZWACLMJXTIDC-QZTJIDSGSA-N 503.487 5.141 0 20 KKAD COc1ccc(NC(=S)/C(=C(/O)c2ccc3c(c2)Cc2ccccc2-3)[n+]2ccc(C)cc2)cc1Cl 726962859 MTTVNVZJYHTGLJ-UHFFFAOYSA-O 500.043 6.839 0 20 KKAD O=C(OCc1ccccc1)N1[C@H](c2ccccc2)[C@H](c2ccccc2)OC(=O)[C@@]12CCN(Cc1ccccc1)C2 100454301 AQEIEPZEOOPUSL-JGBIIJINSA-N 532.640 6.309 0 20 KKAD C[C@@H](Sc1nnc(COc2ccccc2Cl)n1C1CC1)C(=O)Nc1ccc2c(c1)OCCCO2 514395776 SQJTZLWMLSXSCQ-OAHLLOKOSA-N 501.008 5.126 0 20 KKAD O=C(NCc1ccncc1)Nc1cccc(CNC(=O)N[C@@H](c2ccccc2)c2ccc(Cl)cc2)c1 588979867 NXSBSYGJAURSCA-SANMLTNESA-N 500.002 5.646 0 20 KKAD CC(C)Cn1c(SCC(=O)NC2CCN(C(=O)c3ccco3)CC2)nnc1-c1ccc(Cl)cc1Cl 514393975 DHIWQCBXWDZPEY-UHFFFAOYSA-N 536.485 5.014 0 20 KKAD CC(=O)N(c1nc(CSc2nc3ccccc3c(=O)n2CCCOC(C)C)cs1)c1c(C)cc(C)cc1Cl 514402507 ASWUIWRWTPOPOB-UHFFFAOYSA-N 571.168 6.915 0 20 KKAD COc1ccc(Cl)cc1NS(=O)(=O)c1cccc(C(=O)Nc2scnc2-c2ccccc2)c1 524125848 LVGWGJYAKQHSSW-UHFFFAOYSA-N 500.001 5.525 0 20 KKAD CC[C@H](C)[C@@H]([C@@H](CC(=O)O)OC)N(C)[C@H](C(=O)NC(=O)[C@H](C(C)C)N(C)C(=O)OCC1c2ccccc2-c2ccccc21)C(C)C 205871673 JDMOCVJBADMSJP-FCUBIXSHSA-N 637.818 5.396 0 20 KKAD CCOC(=O)c1sc2[nH]c(CSCCC(=O)Nc3ccc(F)c(NC(=O)C4CCCCC4)c3)nc(=O)c2c1C 514402833 RRSFXCBRXRPJPJ-UHFFFAOYSA-N 574.700 5.390 0 20 KKAD O=C1C[C@H](c2ccc(Oc3cc([C@H]4CC(=O)c5c(O)cc(O)cc5O4)ccc3O)cc2)Oc2cc(O)cc(O)c21 44404221 XEODGBSMXJKQNI-JWQCQUIFSA-N 542.496 5.420 0 20 KKAD biogenic CC(=O)N(c1nc(CN2CCN(CC(=O)Nc3ccccc3C(F)(F)F)CC2)cs1)c1ccc(C)cc1C 514390557 OITNNUUZWYYBCQ-UHFFFAOYSA-N 545.631 5.220 0 20 KKAD CCCCCCC(CCCCCC)N1C(=O)c2ccc3c4c(ccc(c24)C1=O)[C@@H]1C=CC2=C4C1=C3C=C[C@H]4C(=O)N(C(CCCCCC)CCCCCC)C2=O 1525643002 VNMYENPSGNWZJQ-BFZSYRKTSA-N 757.072 12.327 0 20 KKAD Clc1cc2nc3c4nc5cc(Cl)c(Cl)cc5nc4c4nc5cc(Cl)c(Cl)cc5nc4c3nc2cc1Cl 118416725 IEPGIXRSNOEKKV-UHFFFAOYSA-N 591.072 8.896 0 20 KKAD Brc1ccc2c(c1)c1ccccc1n2-c1cccc2c1c1cc(Br)ccc1n2-c1ccccc1 261506958 CYQPRYVDTQHGEU-UHFFFAOYSA-N 566.296 9.406 0 20 KKAD O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)C(=O)N[C@H](c1ccccc1)c1cccc(Cl)c1 518116566 VVCBDTVWPFZFBU-RUZDIDTESA-N 500.002 5.169 0 20 KKAD CCOc1ccc(-n2c(=O)c3ccc(Cl)cc3n3c(CN[C@@H](c4ccccc4)C4CC4)nnc23)cc1 553000006 ZUEHLSACDPPMQH-SANMLTNESA-N 500.002 5.326 0 20 KKAD O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(COc2ccc(Cl)cc2)cc1 641926133 TUHYEOZHQMFDDC-UHFFFAOYSA-N 500.001 5.429 0 20 KKAD O=c1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(N[C@@H]2CCCC[C@H]2N(Cc2ccccc2)Cc2ccccc2)c1=O 2325704220 HGPQWIFTULUUJF-CLJLJLNGSA-N 601.591 7.489 0 20 KKAD CC(=O)Nc1cccc(NC(=S)/C(=C(/O)c2ccc(C)s2)[n+]2ccc(Cc3ccccc3)cc2)c1 913141514 YQERZTYEXNOWPD-UHFFFAOYSA-O 500.669 6.217 0 20 KKAD CN(C)[C@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3ccc(C(C)(C)C)cc3)c2)cn1 2382215589 OKMVORIJMFTKIJ-JSXFGMRASA-N 587.852 9.280 0 20 KKAD c1ccc(N(c2ccccc2)c2ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccc(N(c6ccccc6)c6ccccc6)cc5)ccc43)cc2)cc1 205253767 ILVOXYIIGGYMCI-UHFFFAOYSA-N 819.024 16.487 0 20 KKAD CCN(C(C)=O)c1nc(CSc2nnc(CN3CCCCC3)n2-c2ccccc2C(F)(F)F)cs1 514293372 UMBAHDJUPIYGMO-UHFFFAOYSA-N 524.638 5.394 0 20 KKAD Cc1cc(Br)ccc1NC(=O)CSc1nnc(CN2CCCCC2)n1Cc1ccccc1 15127775 RXIGIOJQPRVVCJ-UHFFFAOYSA-N 514.493 5.114 0 20 KKAD CCCc1cc[n+](/C(C(=S)NC2CCN(Cc3ccccc3)CC2)=C(/O)c2ccc(C)c(C)c2)cc1 920396251 DPVBEGPTZYQIDT-UHFFFAOYSA-O 500.732 6.009 0 20 KKAD CC(C)(c1ccc(OC[C@@H]2CO2)cc1)c1ccc(C(C)(c2ccc(OC[C@H]3CO3)cc2)c2ccc(OC[C@H]3CO3)cc2)cc1 142766982 TVPNSPVSCKWFEU-SBPNQFBHSA-N 592.732 6.700 0 20 KKAD CCCc1cc[n+](/C(C(=S)Nc2ccc(OC)c(Cl)c2)=C(/O)c2ccc(OC)cc2OC)cc1 726961193 DSMDTUNDPXTHLK-UHFFFAOYSA-O 500.040 5.929 0 20 KKAD COc1ccc(NC(C)=O)cc1NC(=O)[C@@H](C)Sc1nc2sc(C)c(C)c2c(=O)n1C1CCCC1 514395965 YDLOZYDZEJLYPT-OAHLLOKOSA-N 514.673 5.276 0 20 KKAD Cc1sc2nc(SCC(=O)N(Cc3nnc(-c4ccccc4Cl)o3)C3CC3)n(C(C)C)c(=O)c2c1C 514405757 YYLMPLYPBSAKNC-UHFFFAOYSA-N 544.102 5.642 0 20 KKAD O=C(NCc1cccc(NC(=O)N2CCCC2)c1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 614413101 WXIWTQRRVVYPBW-UHFFFAOYSA-N 500.002 5.750 0 20 KKAD C[C@]1(c2ccccc2C(=O)O)[C@@H](c2ccccc2C(=O)O)[C@H](COC(=O)c2ccccc2)O[C@H]1n1ccc(=NC(=O)c2ccccc2)nc1O 2048529161 LPQAAUBFIMYJNC-ASMRGHGESA-N 673.678 5.222 0 20 KKAD CCC(C)(CC)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(Cl)n2)s1 261507551 JTEQGDBOOALUCQ-UHFFFAOYSA-N 567.058 7.216 0 20 KKAD C[C@@H]1OC(C)(C)N(C(=O)[C@@H](Cc2cn(C(=O)OC(C)(C)C)c3ccccc23)NC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H]1C(=O)O 301055166 XCLJOQSZEAUSDT-TYYPFDEWSA-N 667.759 6.311 0 20 KKAD CCCCN(C(=O)CSc1nnc(CNc2cccc(C(F)(F)F)c2)n1C1CCCCC1)c1c(O)nc(=O)n(CCC)c1N 514299871 JQGGMEUEZQPMOZ-UHFFFAOYSA-N 636.745 5.594 0 20 KKAD O=C(Nc1ccc(OCc2ccccn2)c(Cl)c1)c1cccc(NS(=O)(=O)c2cccs2)c1 519417651 LZVNFPRYHPYQMF-UHFFFAOYSA-N 500.001 5.429 0 20 KKAD CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)CCc5ccccc5)CC[C@@]4(C)[C@@H]3CC[C@@]12C 1857790628 KPNKAGLPVPTLGB-LWIYXZGZSA-N 518.826 9.572 0 20 KKAD COc1cc(/C=C/C(=O)OCCCCO[N+](=O)[O-])ccc1OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 1857790858 WTAVOESJEWSDJC-VYSBAQGGSA-N 685.855 6.552 0 20 KKAD COc1ccc([C@@H]2SC[C@H](NC(=O)[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(C)C)[C@@H]2C(=O)O)c(OC)c1 1911530834 HYOCLBUVPYODEB-OGAWYMSISA-N 604.725 5.241 0 20 KKAD COc1cccc(NCc2nnc(SCC(=O)N(C)[C@H](C)c3ccc(F)cc3)n2C2CCCCC2)c1 514391682 PBYBGZURLITNRQ-LJQANCHMSA-N 511.667 5.855 0 20 KKAD Cc1c(NC(=O)[C@@H](C)SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)c(=O)n(-c2ccccc2)n1C 514292077 KARLEDAZDIMLII-LJQANCHMSA-N 575.657 5.192 0 20 KKAD CCC(CC)n1c(COc2ccccc2Cl)nnc1SCC(=O)c1cc(C)n([C@H]2CCS(=O)(=O)C2)c1C 514292597 MDKHCXPJHHZVFK-FQEVSTJZSA-N 565.161 5.625 0 20 KKAD CCC(CC)c1cc[n+](/C(C(=S)Nc2cccc(NC(C)=O)c2)=C(/O)c2cc3ccccc3o2)cc1 913141500 YBJWJVSQJMGYSY-UHFFFAOYSA-O 500.644 6.906 0 20 KKAD CCOC(=O)Nc1cc([C@H](CN[C@H](C)Cc2ccc(OC)cc2)/C(C(=O)O)=C(\C(=O)O)[C@H](CN[C@@H](C)Cc2ccc(OC)cc2)c2ccc(O)c(NC(=O)OCC)c2)ccc1O 2048532498 WCATXTWYMPEQFN-MNZWCAHESA-N 856.970 7.027 0 20 KKAD CC(C)[C@H]1CN(c2ccc(-c3ccccc3)cc2)C(C2=N[C@@H](C(C)C)CN2c2ccc(-c3ccccc3)cc2)=N1 2049614538 WJSZECAQRUFANQ-KKLWWLSJSA-N 526.728 8.207 0 20 KKAD C[C@@H](c1nnc(SCc2nc(O)c3c4c(sc3n2)CCCC4)n1-c1ccc(Cl)cc1)N(C)C 514294011 VQCYDJQYUDZSJS-ZDUSSCGKSA-N 501.081 5.425 0 20 KKAD CCCCc1oc2ccccc2c1CN(C)C(=O)c1cc(C2CC2)nc2c1c(C)nn2[C@@H]1CCS(=O)(=O)C1 514384041 KGFBQZCTJCYQJU-HXUWFJFHSA-N 534.682 5.338 0 20 KKAD Cc1nc(SCC(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C2CC2)n(C2CCCCC2)c1C 514386008 AMJLAADKWPRMAG-UHFFFAOYSA-N 500.068 5.992 0 20 KKAD CC(=O)OC[C@@H]1O[C@@](CC(=O)O)(c2ccc(C)c(Cc3ccc(-c4ccc(F)cc4)s3)c2)[C@H](CC(=O)O)[C@@H](CC(=O)O)[C@H]1CC(=O)O 2048529071 FERBWURXUSWYEY-NCPWUMIFSA-N 670.708 5.358 0 20 KKAD CCc1cccc(CC)c1NC(=O)[C@@H](C)Sc1nnc(CNc2cccc(OC)c2)n1C1CCCCC1 514395762 SJONJBPUNOUQPZ-HXUWFJFHSA-N 521.731 6.648 0 20 KKAD CC[C@H](c1nnc(S[C@H](C)C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)n1CCN1CCOCC1)N(C)C 514291509 FVQYULQNSQBJLX-PXDATVDWSA-N 593.823 5.327 0 20 KKAD CCCCn1c(SCc2nnc(-c3c(-c4ccccc4)noc3C)o2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 514299950 LWGGTQIMXSYLPC-UHFFFAOYSA-N 594.719 5.163 0 20 KKAD CC(C)(C)P(c1ccccc1N1Cc2ccc3c(c2-c2c(ccc4c2CCCC4)C1)CCCC3)C(C)(C)C 2332241249 VQTIBHVQWADBSI-UHFFFAOYSA-N 523.745 9.336 0 20 KKAD Cc1cccc(C(C)C)c1NC(=O)[C@H](C)Sc1nnc(S[C@H](C)C(=O)Nc2c(C)cccc2C(C)C)s1 514293978 YKQXRHLEMSGECW-BGYRXZFFSA-N 556.823 7.640 0 20 KKAD CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3csc(N(C(C)=O)c4ccccc4)n3)n2CC(C)C)c1 514375937 XCMZRLFAYXNDJP-UHFFFAOYSA-N 598.820 6.065 0 20 KKAD Cc1c(NC(=O)CSc2ccccc2C(=O)N[C@@H]2CC[C@H]3CCCC[C@H]3C2)c(=O)n(-c2ccccc2)n1C 514388368 RXYGSXDYXHFKRS-XPWALMASSA-N 532.710 5.304 0 20 KKAD C[C@@H](NC(=S)/C(=C(/O)c1ccc2c(c1)CCC2)[n+]1cccc(CO)c1)c1ccc(Cl)cc1Cl 726571699 VJDLGNFKYWYRDS-MRXNPFEDSA-O 500.471 5.824 0 20 KKAD Cc1ccc(N/C(S)=C(\C(=O)c2ccc(NC(=O)C(C)C)cc2)[n+]2ccc3c(c2)CCCC3)cc1C 27090522 VCOFIYCWQVUVEI-UHFFFAOYSA-O 500.688 6.115 0 20 KKAD COc1ccc(C2(c3ccc4c(c3)c3cc(C5(c6ccc(OC)cc6)c6ccccc6-c6ccccc65)ccc3n4-c3ccc(C(C)(C)C)cc3)c3ccccc3-c3ccccc32)cc1 199520281 RIFLTHUXOHHZQV-UHFFFAOYSA-N 840.079 14.825 0 20 KKAD CCCCCn1c(CCC(=O)Nc2cc(OC)c(NC(=O)c3ccccc3)cc2OC)nc2c1c(O)nc(=O)n2CCCC 514402422 IPKXGBDCJUAADH-UHFFFAOYSA-N 604.708 5.130 0 20 KKAD Cc1cc(C)n([C@@H](C)C(=O)Nc2ccc(NC(=O)N[C@H](c3nc(C4CC4)no3)C(C)C)cc2Cl)n1 524374017 NLYFTVKUNFQMJB-YWZLYKJASA-N 500.003 5.132 0 20 KKAD Cc1cc[n+](/C(C(=S)NCCc2ccc(Cl)cc2Cl)=C(/O)c2ccc(CC(C)C)cc2)cc1 726573261 UVJPIRKDOJRTNT-UHFFFAOYSA-O 500.515 6.831 0 20 KKAD CC(C)n1ncc2cc(/C=C/C(=O)NC[C@@H](c3ccccc3Cl)c3c[nH]c4ccccc34)c(=O)[nH]c21 892508846 XHMSORYIDUNOJJ-LEQVUBRHSA-N 500.002 5.402 0 20 KKAD CC1(C)c2ccccc2-c2ccc(-c3cccc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3)cc21 2088639940 CUDDLYMAQMEZDS-UHFFFAOYSA-N 577.731 10.513 0 20 KKAD COc1ccccc1Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cc(C2CC2)nc2c1c(C)nn2[C@H]1CCS(=O)(=O)C1 514381883 APMAOBCRRQOENB-QHCPKHFHSA-N 679.821 5.205 0 20 KKAD CC(=O)NCCc1ccc(/C(O)=C(/C(=S)N[C@H](C)c2ccccc2)[n+]2ccc3c(c2)CCCC3)cc1 917611064 YGKYYNFWQVTJOL-OAQYLSRUSA-O 500.688 5.094 0 20 KKAD CCN(c1cc(Br)cc(C(=O)NCc2c(C)cc(C)nc2O)c1C)[C@H]1CC[C@H](N(C)C)CC1 2048536978 FKKHGOZTTQASQA-MEMLXQNLSA-N 517.512 5.104 0 20 KKAD C[N+](C)=c1ccn(/C(C(=S)N[C@@H]2C[C@H]3CC[C@H]2C3)=C(/O)c2ccc(OCc3ccccc3)cc2)cc1 730440482 QBUVIXDMXGQQSF-WFIHMLKPSA-O 500.688 5.088 0 20 KKAD Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCN)C(C)(C)C)cc1 1857791915 AJVUUWWUFQQMNH-GOGGMHKJSA-N 627.896 5.258 0 20 KKAD COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1F)NC(=O)OCC1c2ccccc2-c2ccccc21 2240306064 HTBNUMUVUBLDBQ-PMERELPUSA-N 525.576 6.028 0 20 KKAD CC(=O)NCCc1ccc(C(=O)/C(=C(/S)Nc2cccc(C(F)(F)F)c2)[n+]2cccc(C)c2)cc1 27078047 NEBYQIFKIWLZMN-UHFFFAOYSA-O 500.566 5.031 0 20 KKAD Cc1cccc(C(C)C)c1NC(=O)[C@@H](C)Sc1nnc(-c2c[nH]c3ccccc23)n1C[C@H]1CCCO1 514290758 ALMMXJDQJPJOPO-WOJBJXKFSA-N 503.672 6.157 0 20 KKAD Cc1cc(C)c(NC(=O)CNC(=O)CSc2nnc(-c3ccccc3Cl)n2C2CCCC2)c(C)c1 514303119 UQCCVRWGVMIRFL-UHFFFAOYSA-N 512.079 5.486 0 20 KKAD COc1ccc(C(NCCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)(c2ccccc2)c2ccccc2)cc1 607710809 IZNIVWXIXGXKJI-QNGWXLTQSA-N 626.753 7.349 0 20 KKAD CCC(CC)c1cc[n+](/C(C(=O)c2ccc(N3CCCC3=O)cc2)=C(/S)Nc2cccc(C)c2)cc1 27172270 YEQMNOVAAGMQMV-UHFFFAOYSA-O 500.688 6.364 0 20 KKAD C[C@@H](NC(=S)/C(=C(/O)c1ccc(Cl)s1)[n+]1cccc(CO)c1)c1ccc(Cl)cc1Cl 726570611 PDADDHVIVZBNKT-GFCCVEGCSA-O 500.880 6.050 0 20 KKAD c1csc(-c2ccc(-c3ccc(N(c4ccc(-c5ccc(-c6cccs6)cc5)cc4)c4ccc(-c5ccc(-c6cccs6)cc5)cc4)cc3)cc2)c1 168775164 STWJEWBEHUGXTL-UHFFFAOYSA-N 720.000 15.343 0 20 KKAD C=CC(=O)OCCCCCC[C@@H](C)CCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCC[C@H](C)CCCCCCOC(=O)C=C)cc3)cc2)cc1 514278171 IBYXBHRGDTUIBX-LQFQNGICSA-N 770.960 10.294 0 20 KKAD CCc1c(C)sc2nc(SCc3nc(O)c4ccc(Cl)cc4n3)n(C[C@H]3CCCO3)c(=O)c12 514300584 ZAHLNBQXMOLMAD-CQSZACIVSA-N 503.049 5.102 0 20 KKAD CC[C@@H](c1nnc(SCc2csc(N(C(C)=O)c3cccc(C)c3C)n2)n1-c1ccc(OC)cc1)N(C)C 514403018 OZLSZSNFWLNAGT-DEOSSOPVSA-N 550.754 6.339 0 20 KKAD COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(I)n2S(=O)(=O)c1ccccc1 2382215257 DOAPBBNYUMASJH-UHFFFAOYSA-N 637.499 5.871 0 20 KKAD CCc1ccc(N/C(S)=C(/C(=O)c2ccc(CCNC(C)=O)cc2)[n+]2ccc3c(c2)CCCC3)cc1 27203900 QSNPGYLYDUEFBT-UHFFFAOYSA-O 500.688 5.145 0 20 KKAD COC(=O)/C(=C/c1ccc2c(c1)OC[C@H](c1ccc(OCc3ccc(Cl)c(Cl)c3)cc1)O2)NC(=O)OC(C)(C)C 114054608 KSKRPHSHPQTWJK-ZDZYTSRMSA-N 586.468 7.124 0 20 KKAD O=C(C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)N1CCC[C@@H](c2nc3ccccc3s2)C1 514378148 SMUVWPDYSARRRG-HSZRJFAPSA-N 519.692 5.256 0 20 KKAD COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)C1CCN(C(=O)c3ccc(F)cc3F)CC1)CC2 514298855 ADZOMGGHEJVOIS-AREMUKBSSA-N 526.605 5.070 0 20 KKAD CCOc1cc(-c2nnc(SCC(=O)N(C)CC(=O)Nc3ccccc3C(F)(F)F)o2)cc(OCC)c1OCC 514375758 WOWAZQTWRNNMEH-UHFFFAOYSA-N 582.601 5.141 0 20 KKAD COc1ccc(OC)c([C@H]2CCCN2C(=O)Nc2ccc(C)c(NC(=O)N3CCC[C@@H]3c3cc(OC)ccc3OC)c2)c1 514382695 ASHHKBCTDGZSCY-FQLXRVMXSA-N 588.705 6.767 0 20 KKAD CC(C)n1ncc2cc(/C=C\C(=O)NC[C@H](c3ccccc3Cl)c3c[nH]c4ccccc34)c(=O)[nH]c21 892508847 XHMSORYIDUNOJJ-SSSWZJSRSA-N 500.002 5.402 0 20 KKAD CN(C)C(=O)c1cccc(NC(=O)c2c(Sc3c(Cl)cccc3Cl)cc(C(F)(F)F)nc2O)c1 2048532534 BGEHEUAOZPAMKC-UHFFFAOYSA-N 530.355 6.218 0 20 KKAD CCCCC/C=C\C/C=C\CCCCCCCCC(=O)CCCCCCCC/C=C\C/C=C\CCCCC 113185924 YAZSTPONYHHQKS-MAZCIEHSSA-N 526.934 12.963 0 20 KKAD c1ccc(-n2c(-c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)nc3ccccc32)cc1 143408958 HNQKYTMZDQVQCH-UHFFFAOYSA-N 511.628 9.457 0 20 KKAD C[C@H]1c2[nH]c3ccccc3c2[C@@H](c2ccccc2Cl)CN1C(=O)Nc1cccc(N2CCNC2=O)c1 642633497 MHAKPZIYOQYOMS-HTAPYJJXSA-N 500.002 6.092 0 20 KKAD COc1ccc(COC[C@@H](O)CSc2nnc(-c3cc(OC)c(OC)c(OC)c3)n2C2CCCCC2)cc1 514292085 KKMKHAGOQGDJBF-JOCHJYFZSA-N 543.686 5.155 0 20 KKAD C=CC(=O)Nc1cc(Nc2nccc(Nc3cc(Cl)c(F)cc3C(C)(C)O)n2)c(OC)cc1N1CC[C@@H](N(C)C)C1 2048541428 BTMKEDDEMKKSEF-QGZVFWFLSA-N 584.096 5.257 0 20 KKAD CC(C)(C)C(=O)Oc1cc2c(cc1Cl)C1(OC(=O)c3c(Cl)cc(C(=O)NCCCCCCO)c(Cl)c31)c1cc(Cl)c(OC(=O)C(C)(C)C)cc1O2 498051308 QABCEGBFUSZXFR-UHFFFAOYSA-N 781.513 9.054 0 20 KKAD CCCCCn1c(CCC(=O)N2CCC[C@@H]2c2nc3ccccc3s2)nc2c1c(O)nc(=O)n2CCCC 514293484 UUPQVKMQAKVFJJ-HXUWFJFHSA-N 536.702 5.195 0 20 KKAD COc1cc(-c2nnc(SCC(=O)Nc3c(Cl)cccc3Cl)n2C2CCCCC2)cc(OC)c1OC 514375751 VJTJUHNFESEZHN-UHFFFAOYSA-N 551.496 6.514 0 20 KKAD COc1ccc(N(c2ccc(OC)cc2)c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)ccc2-3)cc1 164577058 LZHVTCXAXYYCIF-UHFFFAOYSA-N 770.929 13.004 0 20 KKAD in-vitro COc1cccc(NCc2nnc(S[C@H](C)C(=O)Nc3cc(OC)ccc3OC)n2C2CCCCC2)c1 514385126 ZGROXCQSYPFLJG-GOSISDBHSA-N 525.675 5.541 0 20 KKAD CC(=O)OC[C@@H]1O[C@H](c2ccc(C)c(Cc3ccc(-c4ccccc4)s3)c2)[C@@H](CC(=O)O)[C@@H](CC(=O)O)[C@H]1CC(=O)O 2048529098 HSUBBPOWYZVESX-SMKWPTQGSA-N 594.682 5.590 0 20 KKAD O=C(CCNC(=O)OCC1c2ccccc2-c2ccccc21)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O 2382215123 XIKQAFILPGYFBZ-BHVANESWSA-N 656.804 7.210 0 20 KKAD CCc1cccc[n+]1/C(C(=S)Nc1c(Cl)ccc(C)c1Cl)=C(/O)c1cc(C)c(C)c(C)c1C 728557379 ABFOIPZEIRXZEX-UHFFFAOYSA-O 500.515 7.709 0 20 KKAD C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(NCCC(=O)N4CCC[C@H](n5nc(-c6ccc(Oc7ccccc7)cc6)c6c(N)ncnc65)C4)ncnc32)C1 215567951 PPDQAMODZKHBII-XDSPJLLDSA-N 881.014 8.482 0 20 KKAD C1=CC(=C2C3=NC(=C(c4ccncc4)C4=NC(=C(c5ccncc5)c5ccc([nH]5)C(c5ccncc5)=C5C=CC2=N5)C=C4)C=C3)C=CN1 377845422 CNJYGPCUGCYUQO-UHFFFAOYSA-N 618.704 7.103 0 20 KKAD in-vitro CCOC(=O)c1ccc(NC(=O)c2sc(N(OCC)[C@@H]3C=CC(C)=C(C)O3)c(C(=O)OC)c2C)cc1 514265841 DSZARAQNJMYTNC-FQEVSTJZSA-N 514.600 5.236 0 20 KKAD CC(=O)N(c1nc(CSc2nc3ccccc3c(=O)n2CCCOC(C)C)cs1)c1ccc(C)cc1C 514374508 CXLILQAZFJLWLM-UHFFFAOYSA-N 536.723 6.262 0 20 KKAD CCCN(C(=O)[C@@H](C)Sc1nnc(-c2cc(-c3ccccc3)nc3ccccc23)n1CC)[C@@H]1CCS(=O)(=O)C1 514395329 IHHGZZCRHWPVNL-IFMALSPDSA-N 563.749 5.087 0 20 KKAD Cc1nn(C)c2nc(C3CC3)cc(C(=O)Nc3ccc4c(c3)CCC(=O)N4Cc3ccc(Cl)cc3)c12 72044969 IKWVTQNUFWYGHT-UHFFFAOYSA-N 500.002 5.539 0 20 KKAD CC(=O)O[C@@H](C(=O)OC[C@H]1CN(C(=O)OC(C)(C)C)c2cc(OCc3ccccc3)c3ccccc3c21)c1ccccc1 261508388 RXBOMYABMHHBFX-HVIPQOSHSA-N 581.665 7.105 0 20 KKAD O=S(=O)(N=P1(NS(=O)(=O)C(F)(F)F)Oc2c(-c3ccccc3)cc3ccccc3c2-c2c(c(-c3ccccc3)cc3ccccc23)O1)C(F)(F)F 2382215849 SHHBLQBHEMQQLX-UHFFFAOYSA-N 762.646 10.000 0 20 KKAD O=C(NC1CCN(C(=O)Nc2ccccc2)CC1)c1cc(-c2ccc(Cl)cc2)nn1-c1ccccc1 12801425 CGTXVMTUMXRPRU-UHFFFAOYSA-N 500.002 5.619 0 20 KKAD CCC(CC)c1cc[n+](/C(C(=S)NC2CCN(C)CC2)=C(/O)c2ccc(-c3ccccc3)cc2)cc1 920394492 NQDYGMVHWYPZCK-UHFFFAOYSA-O 500.732 6.440 0 20 KKAD COc1cc(/C=C/C(=O)OCCCCO[N+](=O)[O-])ccc1OC(=O)CC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 1857790855 WTAVOESJEWSDJC-IJNUXUQFSA-N 685.855 6.552 0 20 KKAD CCOc1cc(-c2nnc(SCC(=O)Nc3cc4c(cc3Cl)OCCCO4)o2)cc(OCC)c1OCC 514392122 UFRPSDLRRSBTIK-UHFFFAOYSA-N 550.033 5.478 0 20 KKAD CC(=O)N(c1cccc(Cl)c1)c1nc(CSc2nnc(N3CCC[C@H](C)C3)n2Cc2ccco2)cs1 514392967 JDCPMNOKFDYXJS-KRWDZBQOSA-N 543.118 6.243 0 20 KKAD CCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)Cn1c(Cc2ccccc2)nc2ccccc21 603504257 SUOMKSPSJZWVNU-UHFFFAOYSA-N 500.002 5.769 0 20 KKAD COc1ccc([C@@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2[C@H]2C(=O)c3c(O)cc(OC)cc3O[C@H]2c2ccc(OC)cc2)cc1 85850842 RCENZFSDCKZBLJ-IKFSTVPESA-N 584.577 5.395 0 20 KKAD biogenic COc1ccccc1Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cc(C2CC2)nc2c1c(C)nn2[C@@H]1CCS(=O)(=O)C1 514381880 APMAOBCRRQOENB-HSZRJFAPSA-N 679.821 5.205 0 20 KKAD CC[C@@H](C)Cc1c(C)sc2nc(SCC(=O)Nc3ccc(NC(C)=O)cc3C(F)(F)F)nc(O)c12 514395624 OUTAWPFSQHWMQZ-LLVKDONJSA-N 526.606 6.002 0 20 KKAD CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ncccn5)CC4)ccc3C)c(F)c12 118145813 LZAUGCMVNLZVJV-UHFFFAOYSA-N 538.554 5.922 0 20 KKAD CN1CCC[C@H]1Cc1cn([C@H](CS(=O)(=O)c2ccccc2)c2ccc3[nH]cc(C[C@H]4CCCN4C)c3c2)c2ccc(/C=C/S(=O)(=O)c3ccccc3)cc12 224277683 QXOYOMFGGCWSJP-PBYLIISFSA-N 761.026 7.904 0 20 KKAD COc1ccc(NC(C)=O)cc1NC(=O)[C@H](C)Sc1nnc(CNc2cccc(C(F)(F)F)c2)n1C1CCCCC1 514395376 JBZUPKFORNEIBD-KRWDZBQOSA-N 590.672 6.501 0 20 KKAD CCC(CC)c1cc[n+](/C(C(=S)N[C@H]2C[C@H]3CC[C@H]2C3)=C(/O)c2ccccc2Br)cc1 912844089 MWBSDWOJIREFPI-NYDSKATKSA-O 500.526 6.630 0 20 KKAD CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)OCCCCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)C(C)(C)CCC1 2048541439 KZTFBAYGLRMTER-WMZLAOOBSA-N 625.920 7.464 0 20 KKAD CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)Nc1ccc(Cl)c(C(=O)NC2CC2)c1 510702957 NOIVTFIWUBZJRF-UHFFFAOYSA-N 500.002 5.749 0 20 KKAD CC[C@@H](C)c1ccccc1NC(=O)[C@H](C)Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1Cc1ccco1 514293779 XPFJWIJYNFEXLW-YADHBBJMSA-N 609.774 5.240 0 20 KKAD COc1ccc(-c2nnc(SCC(=O)c3ccc(CNC(C)=O)s3)n2C2CCCCC2)cc1OC 514300568 OLTJDUUANIGXQA-UHFFFAOYSA-N 514.673 5.140 0 20 KKAD CC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(CSc2nnc(N3CCC(C)CC3)n2C2CC2)cs1 514393025 LAVPAHASSQWVLF-UHFFFAOYSA-N 536.649 6.302 0 20 KKAD CN1CCC(NC(=S)/C(=C(/O)c2ccc(Oc3ccccc3)cc2)[n+]2ccc3c(c2)CCCC3)CC1 920394856 VJSKLXCRQNEGEC-UHFFFAOYSA-O 500.688 5.540 0 20 KKAD CC1(C)C(=CC=CC=CC=CC2=[N+](CCCCCC(=O)O)c3ccccc3C2(C)C)N(CCCCCC(=O)O)c2ccccc21 1857795595 AGQVEZJPHBKXJT-UHFFFAOYSA-O 609.831 8.703 0 20 KKAD C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O[C@@H]1CCCCN1C(=O)OCc1ccccc1 514269631 NHEGGHUEJVVAIV-LYZGTLIUSA-N 528.605 5.606 0 20 KKAD CCOc1cc(-c2nnc(SCC(=O)Nc3c(C)nn(-c4ccc(C)cc4)c3C)o2)cc(OCC)c1OCC 514292505 MSQGWFMYOWCGDM-UHFFFAOYSA-N 551.669 5.774 0 20 KKAD Cc1nn(C)c(C)c1NC(=O)[C@@H](C)Sc1nc2ccc(Br)cc2c(=O)n1CCC1=CCCCC1 514400947 GJAIQVKBDPQFKY-QGZVFWFLSA-N 544.519 5.519 0 20 KKAD CCC(CC)c1cc[n+](/C(C(=S)NCC(=O)N(C)C)=C(/O)c2ccc3c(c2)Cc2ccccc2-3)cc1 918733467 OHYYXXMMEZXSQM-UHFFFAOYSA-O 500.688 5.338 0 20 KKAD O=C(Cc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1 98178280 KKHDIFGHXWCTLD-UHFFFAOYSA-N 500.641 9.780 0 20 KKAD CC(C)CN(C(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1Cc1ccco1)c1c(O)nc(=O)n(CC(C)C)c1N 514375295 NAVWZMSDYRVBRA-UHFFFAOYSA-N 620.563 5.175 0 20 KKAD COc1ccc([C@@H](CNC(=O)c2nc(-n3nc(C)cc3C)ccc2Cl)c2c[nH]c3ccccc23)cc1 614228169 IUMKGPWJILPCNM-JOCHJYFZSA-N 500.002 5.589 0 20 KKAD CC1(C)Oc2ccc(P(C3CCCCC3)C3CCCCC3)c(-c3c(P(C4CCCCC4)C4CCCCC4)ccc4c3OC(C)(C)O4)c2O1 1988187885 AUOPIEOHHWJBTK-UHFFFAOYSA-N 690.886 11.913 0 20 KKAD Cc1sc2nc(CS[C@H](C)C(=O)Nc3nc4c(s3)CN(Cc3ccccc3)CC4)nc(O)c2c1C 514293206 SIHHTRIAGDMGEN-MRXNPFEDSA-N 525.725 5.289 0 20 KKAD Cc1cccc(C(C)C)c1NC(=O)C1CCN(S(=O)(=O)c2cc(Br)ccc2Br)CC1 514376066 AZHQVUHZRPUPOI-UHFFFAOYSA-N 558.336 5.683 0 20 KKAD Cc1cc(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C[C@H]2CCCO2)c(C)n1CC(F)(F)F 514374686 FSNZLILXUNYHGE-QGZVFWFLSA-N 517.577 5.561 0 20 KKAD CC(C)(c1ccccc1)c1ccc(N2CCC(OC3CCN(c4ccc(C(C)(C)c5ccccc5)cc4)CC3)CC2)cc1 103776600 DRMZVUUXOQDMFD-UHFFFAOYSA-N 572.837 8.993 0 20 KKAD Cc1ccc(NC(=O)CSc2nnc(CN3CCCCC3)n2Cc2ccccc2)c(Br)c1 514374445 CKVUJYXZUTZBSW-UHFFFAOYSA-N 514.493 5.114 0 20 KKAD Cc1ccc(S[C@H](c2ccccc2)[C@H](c2ccccc2)N(Cc2ccccc2)P(Oc2ccccc2)Oc2ccccc2)cc1 2382215288 JBEOLQUJYQIACQ-IOLBBIBUSA-N 625.774 11.457 0 20 KKAD COc1ccc(-c2nnc(CN(C)Cc3cn(Cc4ccccc4Cl)nc3-c3ccccc3)o2)cc1 684568083 DBXZGEYGJOSPTA-UHFFFAOYSA-N 500.002 5.942 0 20 KKAD CC(C)(C)c1cccc(N2C[C@H](C3CCCCC3)N=C2C2=N[C@@H](C3CCCCC3)CN2c2cccc(C(C)(C)C)c2)c1 2332241129 NMMHJRBJYFVELK-KKLWWLSJSA-N 566.878 9.317 0 20 KKAD CCCc1cc[n+](/C(C(=O)c2ccc(NC(C)=O)cc2)=C(/S)Nc2ccccc2C(F)(F)F)cc1 27086327 LDWWEYXKTSWIST-UHFFFAOYSA-O 500.566 5.955 0 20 KKAD Cn1ccnc1[C@H](NC(=O)Nc1ccc2c(c1)CCC(=O)N2Cc1ccc(Cl)cc1)c1ccccc1 521060921 KAZJNKOCXKGCRC-AREMUKBSSA-N 500.002 5.464 0 20 KKAD CCCC[C@H](CC)COc1cccc(-c2nc3c(Br)ccc(Br)c3nc2-c2cccc(OC[C@H](CC)CCCC)c2)c1 2332240936 CCXZZZBCJAZUCD-WMPKNSHKSA-N 696.568 11.679 0 20 KKAD COc1cccc(NCc2nnc(SCC(=O)N(C)CC(=O)Nc3ccccc3C(F)(F)F)n2C2CCCCC2)c1 514300585 OUADWBKLASRGKR-UHFFFAOYSA-N 590.672 5.612 0 20 KKAD C[C@@H](c1nnc(SCC(=O)N(Cc2ccco2)CC(F)(F)F)n1-c1ccccc1)N1CCCCC1 514301040 WQFMXPIVBLFAMP-SFHVURJKSA-N 507.582 5.090 0 20 KKAD CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](OC(=O)c5cccc(Cl)c5Cl)CC[C@@]4(C)[C@@H]3CC[C@@]12C 1857788282 XWKMJYHOFLQTEI-REVRABKRSA-N 559.662 10.560 0 20 KKAD CC[C@@H](c1nnc(SCC(=O)Nc2c(C)nn(-c3ccc(C)cc3)c2C)n1-c1ccc(OC)cc1)N(C)C 514375177 MMQOQJUSTUZVRO-DEOSSOPVSA-N 533.702 5.130 0 20 KKAD CCc1ccc(N(C(C)=O)c2nc(CSc3nnc([C@@H](CC)N(C)C)n3-c3ccc(OC)cc3)cs2)cc1 514375927 WXYFJKFMDULYNF-RUZDIDTESA-N 550.754 6.284 0 20 KKAD O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)c1ccccc1OCc1cscn1 676000977 ZKZXITAKDGSWGB-UHFFFAOYSA-N 500.001 5.429 0 20 KKAD CCOC(=O)C1CCN(C(=O)CSc2nnc(CNc3cccc(C(F)(F)F)c3)n2C2CCCCC2)CC1 514299520 HKYSSVVYXMDCPO-UHFFFAOYSA-N 553.651 5.308 0 20 KKAD Cc1c(C(=O)N2CCc3ccccc32)oc2ccc3c(c12)[C@@H](OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C[C@@](C)(c1ccc(Cl)cc1)O3 584880053 OHLUEAWIDQOHAK-UQPHNEDPSA-N 700.257 7.606 0 20 KKAD CC(=O)Nc1ccc(NC(=O)c2cc3ccccc3cc2NS(=O)(=O)c2cccs2)cc1Cl 25325354 ONUDHUINPLMCLM-UHFFFAOYSA-N 500.001 5.566 0 20 KKAD COc1cccc(NCc2nnc(SCC(=O)Nc3ccc(Cl)c(S(=O)(=O)N(C)C)c3)n2C2CCCCC2)c1 514383493 FMXIROYRYXXAJS-UHFFFAOYSA-N 593.175 5.039 0 20 KKAD COc1cccc(/C=C2/C[C@@H](C)Cc3c2nc2ccccc2c3C(=O)N2CCC(C(=O)N3CCCC3)CC2)c1OC 514403140 VSYPYMVKEAXTRU-CKVBZJJFSA-N 553.703 5.850 0 20 KKAD O=C(CSc1nnc(-c2ccccc2Cl)o1)N(Cc1cccs1)c1ccc2c(c1)OCCO2 520808617 MWEAFXQXFCPBGE-UHFFFAOYSA-N 500.001 5.548 0 20 KKAD CCc1cccc[n+]1/C(C(=S)N[C@H](C)c1ccc(Cl)cc1Cl)=C(/O)c1ccc2c(c1)CCO2 726569222 CLUJYOKNCAGNFO-MRXNPFEDSA-O 500.471 6.340 0 20 KKAD CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc2cc(Cl)c(I)cc2n1 2332240848 HWROIGYBUCKOCF-UHFFFAOYSA-N 505.740 5.564 0 20 KKAD CC(C)(C)c1cc(N2C[C@H](C3CCCCC3)N=C2C2=N[C@@H](C3CCCCC3)CN2c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1 2332241190 YUDYVYHWIKTTCI-XRSDMRJBSA-N 679.094 11.912 0 20 KKAD C[C@@H](NC(=S)/C(=C(/O)c1cc2ccccc2o1)[n+]1cccc(CO)c1)c1ccc(Cl)cc1Cl 726571775 XCSRKZNULCKBEO-OAHLLOKOSA-O 500.427 6.081 0 20 KKAD Cc1cccc(C)c1NC(=O)[C@H](c1ccc(OC(F)(F)F)cc1)N1C(=O)C[C@@H]1c1ccc(OC(C)C)cc1 1772769734 OUBMKKYDYRKTHS-SQHAQQRYSA-N 526.555 6.643 0 20 KKAD c1ccc2cc(-c3nc(-c4ccc(-c5cccc6cccnc56)cc4)nc(-c4ccc5ccccc5c4)n3)ccc2c1 144172191 JUUBLVLOFUPMOY-UHFFFAOYSA-N 536.638 9.394 0 20 KKAD O=C(O)CC1CCN(C(=O)c2ccc(Cl)c(Cn3ccc4cc(C(F)(F)F)cc(Cl)c43)c2Cl)CC1 2048526646 MNEOHCYSHVKLIC-UHFFFAOYSA-N 547.788 6.996 0 20 KKAD O=S(=O)(N=P1(NS(=O)(=O)C(F)(F)F)Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)O1)C(F)(F)F 2382215866 XELYTFKYMOZZCT-UHFFFAOYSA-N 610.450 6.666 0 20 KKAD O=C(C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)N1CCC[C@@H]1c1nc2ccccc2s1 514291438 DLQXQGPVJQZIQV-LJQANCHMSA-N 523.602 5.080 0 20 KKAD CC(=O)N(c1ccccc1)c1nc(CSc2nc3sc(C)c(C)c3c(=O)n2C2CCCC2)cs1 514375446 QHXSXYXIJYWSTH-UHFFFAOYSA-N 510.710 6.623 0 20 KKAD CC(C)[C@@H](NC(=O)CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)c1ccc2c(c1)OCCCO2 514390712 ASCBESUBPWIJRI-BKMJKUGQSA-N 540.661 5.030 0 20 KKAD O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)C(=O)N[C@@H](c1ccccc1)c1cccc(Cl)c1 518119481 GSMMRYOPVHDWMT-VWLOTQADSA-N 500.002 5.169 0 20 KKAD CC(C)(C)C(=O)OC[C@H]1O[C@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C 2048529449 XZLFJEZLYHCLFG-LHCQLISCSA-N 787.387 8.001 0 20 KKAD Cc1c(C)c(-c2ccncc2)c(C)c(C)c1B(c1c(C)c(C)c(-c2ccncc2)c(C)c1C)c1c(C)c(C)c(-c2ccncc2)c(C)c1C 2048532879 GAYXEDYGYJOTGG-UHFFFAOYSA-N 641.712 9.090 0 20 KKAD CCc1ccc(N(C(C)=O)c2nc(CSc3ccc(S(=O)(=O)N4CCCCC4)cn3)cs2)cc1 514300544 NVFMPVHFQFSLOB-UHFFFAOYSA-N 516.714 5.252 0 20 KKAD C[C@@H](NC(=S)/C(=C(/O)c1ccc(Br)cc1)[n+]1ccc2c(c1)CCCC2)c1cccs1 726580604 QNLMTWQDUVATHJ-MRXNPFEDSA-O 500.507 6.239 0 20 KKAD CC(C)(CN1[C@@H]2CCCC[C@H]2N(CC(C)(C)C(c2ccccc2)c2ccccc2)[PH]1=O)C(c1ccccc1)c1ccccc1 2048556784 MHWWMLPDKPSKAG-LQFQNGICSA-N 604.819 10.022 0 20 KKAD Cc1cc(C)cc(C(c2cc(C)cc(C)c2)C(C)(C)CN2[C@@H]3CCCC[C@H]3N(CC(C)(C)C(c3cc(C)cc(C)c3)c3cc(C)cc(C)c3)[PH]2=O)c1 2048556823 VZIWEPMQVQLTHZ-NDOUMJCMSA-N 717.035 12.489 0 20 KKAD Cc1cc(-c2cc(C)c(-c3cc(C)c(-c4ccc(C(=O)O)c(O)c4)cc3C)cc2C)c(C)cc1-c1ccc(C(=O)O)c(O)c1 146460954 WKIZQORAMAXYGS-UHFFFAOYSA-N 586.684 9.013 0 20 KKAD CCCc1cc[n+](/C(C(=S)N[C@@H](C)c2ccc(Cl)cc2Cl)=C(/O)c2ccc(CC)cc2)cc1 726570314 LKCZPPZIIJDWRW-SFHVURJKSA-O 500.515 7.358 0 20 KKAD OCc1ccc[n+](/C(C(=S)NCCc2ccc(Cl)cc2Cl)=C(/O)c2cc3ccccc3o2)c1 726573199 QJFWCBHMUAWMDZ-UHFFFAOYSA-O 500.427 5.563 0 20 KKAD CCCc1cc[n+](/C(C(=S)Nc2cccc(C(C)C)c2)=C(/O)c2ccc(N3CCCC3=O)cc2)cc1 917614413 VJBQFEZZTONJAC-UHFFFAOYSA-O 500.688 6.500 0 20 KKAD C=CC(=O)Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@H]1CCCN(C(=O)CCN2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)C2)C1 2048529486 ZWVPFNYUYJJCTO-XDSPJLLDSA-N 881.014 8.482 0 20 KKAD CCC(CC)c1cc[n+](/C(C(=S)Nc2cccc(NC(C)=O)c2)=C(/O)c2ccc3c(c2)CCC3)cc1 913141496 XZNBIYCMBRECQZ-UHFFFAOYSA-O 500.688 6.648 0 20 KKAD CSc1ncc(Cl)c(C(=O)Oc2ccc(N(C)S(=O)(=O)c3ccc4ccccc4c3)cc2)n1 917020724 MMIATDIVSLJLMB-UHFFFAOYSA-N 500.001 5.049 0 20 KKAD O=Cc1ccc(N(c2ccc(C=O)cc2)c2ccc(-c3ccc(-c4ccc(N(c5ccc(C=O)cc5)c5ccc(C=O)cc5)cc4)c4nsnc34)cc2)cc1 2048532842 WJEWKNCAQBEGDE-UHFFFAOYSA-N 734.837 11.215 0 20 KKAD Cc1nc(Cc2nnc(SCC(=O)Nc3ccccc3C(=O)Nc3ccc(Cl)cc3)o2)cs1 19039457 HOTIKUFXPBDKIV-UHFFFAOYSA-N 500.005 5.062 0 20 KKAD CCCCCC[Si]1(CCCCCC)c2cc(Br)sc2-c2sc(Br)cc21 169993321 MKZGJTOPZVZNOE-UHFFFAOYSA-N 520.472 8.039 0 20 KKAD O/C(=C(/C(=S)Nc1ccc(Cl)cc1)[n+]1ccc2c(c1)CCCC2)c1cccc(Br)c1 916204066 DGZAGZGFARMUOC-UHFFFAOYSA-O 500.869 6.592 0 20 KKAD COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)[C@H]3C[C@@H]4C[C@@H](C[C@H]2C4)C3)nn1-c1ccc(C(=O)N(C)CCCN(C)C)cc1C(C)C 2332237503 LWULHXVBLMWCHO-JYLMQZPLSA-N 685.866 5.713 0 20 KKAD CCOc1cc(NC(=O)[C@H](CC(C)C)N2C(=O)[C@H]3CC=CC[C@H]3C2=O)c(OCC)cc1NC(=O)c1ccccc1 514378325 FUBFUWSSQBKLCA-FBLLAGFSSA-N 547.652 5.041 0 20 KKAD Cc1ccc2sc(N(Cc3ccccc3)C(=O)CSc3nnc(N4CCOCC4)n3C3CC3)nc2c1C 514394545 YIWHXJUMVXYZSE-UHFFFAOYSA-N 534.711 5.002 0 20 KKAD C[C@@H](c1ccccc1)N(C(c1ccccc1)c1ccccc1)p1oc2c(c3c4c(ccc3o1)CCCC4)[C@H]1CCCC[C@@H]1C=C2 2382215206 KGIVKEATSLHBFN-DKRZODIDSA-N 611.766 11.805 0 20 KKAD Cc1ccc[n+](/C(C(=O)c2ccc(NC(=O)C(C)C)cc2)=C(\S)Nc2ccccc2C(F)(F)F)c1 27085817 JVFBGAQFEDSYFZ-UHFFFAOYSA-O 500.566 5.947 0 20 KKAD Cc1cccc(Oc2ccc(Cl)cc2NC(=O)c2ccc3c(c2)SC2=NS(=O)(=O)CCN23)c1 911004555 ZNXJUSUGCRIKOO-UHFFFAOYSA-N 500.001 5.305 0 20 KKAD CCOC(=O)Nc1cc([C@H](CN[C@H](C)Cc2ccc(OC)cc2)/C(C(=O)O)=C(\C(=O)O)[C@@H](CN[C@H](C)Cc2ccc(OC)cc2)c2ccc(O)c(NC(=O)OCC)c2)ccc1O 2048532497 WCATXTWYMPEQFN-IEOBKUSXSA-N 856.970 7.027 0 20 KKAD O=[P@]1(O)OC2=C3C(=CCC2)[C@H](c2ccc(-c4ccccc4)cc2)C[C@]32CCc3c(-c4ccc(-c5ccccc5)cc4)ccc(c32)O1 1857776394 HQXWVWDLJRWFAU-QDXHGFHVSA-N 620.685 10.543 0 20 KKAD c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)cc3)cc2)cc1 168777998 MCHMMOJFFHDXFQ-UHFFFAOYSA-N 638.814 13.255 0 20 KKAD CC[C@H](c1nnc(SCC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)n1CCN1CCOCC1)N(C)C 514291865 HVOWTLCUZHDUGE-HSZRJFAPSA-N 575.204 5.158 0 20 KKAD CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@H](C)c3nnc(-c4ccccc4)o3)n2CC(C)C)c1 514383413 DFELNGQPBMAWHL-LJQANCHMSA-N 540.715 5.535 0 20 KKAD C[Si](C)(C)[C@@H](COC(=O)N1CCCN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](CC(=O)O)C1)c1ccccc1 953109418 QXGABJWHMKOGIZ-FKAPRUDGSA-N 600.788 6.584 0 20 KKAD CC(C)(C)OC(=O)c1ccc(-c2ccc(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc2)cc1 2382215099 BBIIRYWQTZOFQE-HKBQPEDESA-N 563.650 6.843 0 20 KKAD CC[C@@H](c1nnc(SCC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)n1CCN1CCOCC1)N(C)C 514291871 HVOWTLCUZHDUGE-QHCPKHFHSA-N 575.204 5.158 0 20 KKAD O=C(/C=C/c1ccccc1)OC[C@H]1O[C@@H](OC(=O)/C=C/c2ccccc2)[C@H](OC(=O)/C=C/c2ccccc2)[C@@H](OC(=O)/C=C/c2ccccc2)[C@H]1OC(=O)/C=C/c1ccccc1 2171560602 IWDBRWBFTVEJEW-KSAHLTIHSA-N 830.886 8.100 0 20 KKAD CC1(C)c2ccccc2-c2ccc(Nc3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cc21 114631844 LQBFKTGSDZZFEG-UHFFFAOYSA-N 523.679 10.080 0 20 KKAD CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccccc3Cl)n2CCCOC)sc(C(C)=O)c1C 514375080 KKXNQFJDXCMSAG-UHFFFAOYSA-N 551.090 5.115 0 20 KKAD CCc1cc[n+](/C(C(=S)NC2CCN(Cc3ccccc3)CC2)=C(/O)c2ccc3c(c2)COC3)cc1 746026337 RBKOPQQXPFWODB-UHFFFAOYSA-O 500.688 5.032 0 20 KKAD CC1(C)c2ccccc2-c2ccc(Nc3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3ccccc3-4)cc21 1772502162 GSWVUDKKBFWTLH-UHFFFAOYSA-N 525.695 10.100 0 20 KKAD C#C[C@]1(O)[C@@H](OC)O[C@H](COCc2ccc(Cl)cc2Cl)[C@H]1OCc1ccc(Cl)cc1Cl 200251136 ZDIXRIQDZOOYTD-YUMYIRISSA-N 506.209 5.138 0 20 KKAD CN(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)Nc1ccc2c(c1)CCCC(=O)N2 491409234 IXXSXHUHZHDWDD-UHFFFAOYSA-N 500.002 6.131 0 20 KKAD O=C(Nc1ccc(-c2n[nH]c(C3CC3)n2)cc1)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 586825355 WSQVISQNTPUYPK-UHFFFAOYSA-N 500.005 5.117 0 20 KKAD COc1cc(-c2noc(CSc3nnc(CN4CCCCC4)n3Cc3ccccc3)n2)ccc1OC(F)F 514299044 CSRBDVUEIYEWNZ-UHFFFAOYSA-N 542.612 5.265 0 20 KKAD COc1nc2c(I)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1Br 725325758 JYQLTWGUAPCEOD-UHFFFAOYSA-N 596.266 6.647 0 20 KKAD O=C(O)c1ccc2cc(-c3cc(-c4ccc5cc(C(=O)O)ccc5c4)c4[nH]c5c(-c6ccc7cc(C(=O)O)ccc7c6)cc(-c6ccc7cc(C(=O)O)ccc7c6)cc5c4c3)ccc2c1 2048532554 HVRMPQUPEMMZMO-UHFFFAOYSA-N 847.879 13.395 0 20 KKAD c1ccc(N2c3ccccc3C3(c4ccccc4-c4cc(-c5cccc6c5sc5ccccc56)ccc43)c3ccccc32)cc1 2332240773 ZTLXACSCJNUOIA-UHFFFAOYSA-N 589.763 11.868 0 20 KKAD c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5ccc(-c6ccccn6)cc5)cc4)n3)cc2)cc1 118444299 LFMXNLSGFAWGLI-UHFFFAOYSA-N 614.752 10.936 0 20 KKAD C/C=C1\CN(C)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3cc4[nH]c5c(c4cc3OC)CCN3C[C@H]4C[C@@H](CC)[C@H]3[C@@]5(C(=O)OC)C4)C[C@H]1[C@H]2C(=O)OC 1857523774 VCMIRXRRQJNZJT-RSKYFATFSA-N 704.912 6.489 0 20 KKAD O=[P@]1(O)OC2=C3C(=CCC2)[C@H](c2ccc(-c4ccccc4)cc2)C[C@@]32CCc3c(-c4ccc(-c5ccccc5)cc4)ccc(c32)O1 1857776392 HQXWVWDLJRWFAU-ASVWIKLXSA-N 620.685 10.543 0 20 KKAD COc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)n2C2CCCCC2)cc1OC 514374744 GWFOODNFLPBKFB-HXUWFJFHSA-N 576.723 5.385 0 20 KKAD COC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1OCc1ccccc1)S(=O)(=O)c1ccc(C)cc1 584907801 UWKOBXFNLQYGMB-LJAQVGFWSA-N 529.658 5.549 0 20 KKAD OCc1ccc[n+](/C(C(=S)NCCc2ccc(Cl)cc2Cl)=C(/O)c2ccc(Cl)s2)c1 726573134 MRRFFJAAYASOSL-UHFFFAOYSA-O 500.880 5.532 0 20 KKAD CC[C@H](C)c1ccccc1NC(=O)[C@H](C)Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1Cc1ccco1 514293778 XPFJWIJYNFEXLW-VXKWHMMOSA-N 609.774 5.240 0 20 KKAD O=C(CSc1nnc(-c2ccccc2Cl)n1C1CCCC1)N(Cc1cccs1)[C@@H]1CCS(=O)(=O)C1 514299223 DDCDHTZVTGJTIM-GOSISDBHSA-N 551.159 5.083 0 20 KKAD CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)Nc3cccc(Cl)c3Cl)n2[C@H](C)COC)c1 514374598 XPEALTKPVCFNEQ-MRXNPFEDSA-N 586.567 5.221 0 20 KKAD CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](OC(=O)NCCN(C)C)CC[C@@]4(C)[C@@H]3CC[C@@]12C 1857787930 HIHOWBSBBDRPDW-CBTXPLKFSA-N 500.812 7.684 0 20 KKAD O=S1(=O)NS(=O)(=O)c2c(-c3cc(F)cc(F)c3)cc3ccccc3c2-c2c1c(-c1cc(F)cc(F)c1)cc1ccccc21 198016286 WUMVTBJANPKOGX-UHFFFAOYSA-N 619.617 7.531 0 20 KKAD COC(=O)CCCN(CCCC(=O)OC)c1cccc(C(OC(C)=O)(c2ccccc2)c2ccccc2)c1 215759277 IKMSUWUWLUGXBD-UHFFFAOYSA-N 517.622 5.254 0 20 KKAD C[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)Oc1ccc(I)cc1 216026386 HYJYSUJDJNDREZ-QFIPXVFZSA-N 520.410 7.067 0 20 KKAD CCCCn1c(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)nnc1[C@@H](CC)N(C)C 514291956 IYNPGPWWVJCIKM-JOCHJYFZSA-N 571.213 5.040 0 20 KKAD CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](Nc1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c1=O)c1ccnc2ccc(OC)cc12 642771870 OFXKFCTYZMFMJB-BZXROKRSSA-N 632.605 6.894 0 20 KKAD C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNCCCCCCCCCCc4cccc5c4CN([C@H]4CCC(=O)NC4=O)C5=O)c4ccc(Cl)cc4)CC3)c21 2048518066 GQGZWBDNMCIYSF-JHRGGEPVSA-N 798.429 5.817 0 20 KKAD CCC(CC)c1cc[n+](/C(C(=O)c2ccc(OC)c(Cl)c2)=C(/S)Nc2ccc(C)c(F)c2)cc1 27292566 HAIWNHDLNIUJCF-UHFFFAOYSA-O 500.059 7.038 0 20 KKAD Cc1cc(-c2ccccc2)ccc1NC(=O)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 514514934 PJXCLXCOEKCMBR-UHFFFAOYSA-N 500.002 5.215 0 20 KKAD O=C(Nc1cccc(-c2n[nH]c(C3CC3)n2)c1)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 588664445 CXDPZUQUKDAUKF-UHFFFAOYSA-N 500.005 5.117 0 20 KKAD COc1ccc(NC(=S)/C(=C(/O)c2ccc(OC)c(Cl)c2)[n+]2ccc3c(c2)CCCC3)cc1F 726574853 VCTTYYLOQGSOEP-UHFFFAOYSA-O 500.015 5.986 0 20 KKAD CC1(C)O[C@@H]2[C@@H](O1)C(c1ccc3ccccc3c1)(c1ccc3ccccc3c1)OP(=O)(O)OC2(c1ccc2ccccc2c1)c1ccc2ccccc2c1 161463550 JDIGXFYRWGVNMW-NDOUMJCMSA-N 728.781 11.154 0 20 KKAD C[C@H](Sc1nnc(CN2CCCCC2)n1-c1ccc(OC(F)F)cc1)c1nnc(-c2cccs2)o1 514401228 PXWZHIUECKEFTC-HNNXBMFYSA-N 518.615 5.819 0 20 KKAD COc1ccc(C2(c3ccc(OC)cc3)O[PH](=O)OC(c3ccc(OC)cc3)(c3ccc(OC)cc3)[C@H]3OC(C)(C)O[C@@H]32)cc1 2048556828 XFCWEABOOABNSR-ACHIHNKUSA-N 632.646 6.865 0 20 KKAD COC(=O)c1ccc2c(O)nc(CSc3nnc(-c4cc(OC)c(OC)c(OC)c4)n3C3CCCCC3)nc2c1 514298829 HSZFRKLLKZQXLJ-UHFFFAOYSA-N 565.652 5.204 0 20 KKAD Cc1cc(C)c(NC(=O)[C@H](C)Sc2nnc(S[C@@H](C)C(=O)Nc3c(C)cc(C)cc3C)s2)c(C)c1 514374433 CAPTVTBKZAWUBQ-PMACEKPBSA-N 528.769 6.627 0 20 KKAD Cc1c(-n2c(S[C@@H](C)C(=O)N(C(C)C)C(C)C)nnc2-c2ccccc2Cl)c(=O)n(-c2ccccc2)n1C 514404627 KFHJMWISZOWXPI-FQEVSTJZSA-N 553.132 5.512 0 20 KKAD CCc1cccc[n+]1/C(C(=S)NCCc1ccc(Cl)cc1Cl)=C(/O)c1ccc2c(c1)COC2 726573114 MCWBZENUOPWZFW-UHFFFAOYSA-O 500.471 5.917 0 20 KKAD Cc1ccc(C)c(N/C(S)=C(/C(=O)c2ccc(N3CCCC3=O)cc2)[n+]2ccc(C(C)(C)C)cc2)c1 27177503 UHBZYYCIIOYBSR-UHFFFAOYSA-O 500.688 6.066 0 20 KKAD O=C(NCc1ccncc1)Nc1cccc(CNC(=O)N[C@H](c2ccccc2)c2cccc(Cl)c2)c1 588978743 FGPLQQLXWWWTTL-AREMUKBSSA-N 500.002 5.646 0 20 KKAD Brc1ccc(C23CC4CC(c5ccc(Br)cc5)(C2)CC(c2ccc(Br)cc2)(C4)C3)cc1 2048532868 BDXHVDHTRYPMMX-UHFFFAOYSA-N 601.220 9.086 0 20 KKAD c1ccc(-n2c(-c3ccc(N4c5ccccc5N(c5ccc(-c6nc7ccccc7n6-c6ccccc6)cc5)c5ccccc54)cc3)nc3ccccc32)cc1 2332240999 QGTDROVBFXPLJI-UHFFFAOYSA-N 718.864 12.951 0 20 KKAD CC(C)(C)OC(=O)N1C(=O)C2=C(c3ccc(Br)s3)N(C(=O)OC(C)(C)C)C(=O)C2=C1c1ccc(Br)s1 202160471 QOZQIPYHXMJDFH-UHFFFAOYSA-N 658.390 7.012 0 20 KKAD CN(C)C/C=C/C(=O)Nc1cc2c(N(c3ccc(F)c(Cl)c3)[C@H](CC(=O)Nc3cc4c(Nc5ccc(F)c(Cl)c5)ncnc4cc3O[C@@H]3CCOC3)CN(C)C)ncnc2cc1O[C@H]1CCOC1 504147814 GRHQVOFTIOOKMN-LWVVUQPSSA-N 971.894 8.390 0 20 KKAD O=Cc1cc(-c2cc3c(cc2-c2ccc(O)c(C=O)c2)C2c4cc(-c5ccc(O)c(C=O)c5)c(-c5ccc(O)c(C=O)c5)cc4C3c3cc(-c4ccc(O)c(C=O)c4)c(-c4ccc(O)c(C=O)c4)cc32)ccc1O 2048532866 AJLGNXMDDKGZJB-UHFFFAOYSA-N 974.974 11.784 0 20 KKAD c1ccc(C(c2ccccc2)N(c2ccccc2)P2Oc3cccc4c3C3(CC4)CCc4cccc(c43)O2)cc1 2048536994 KZGQHYJDNLPFKC-UHFFFAOYSA-N 539.615 9.159 0 20 KKAD CC(/C=C/C[C@H](C)CCC[C@H](C)CCCC(C)C)=C\CC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C 101925262 ZIXCQUUPXRSTEB-ROOADNEKSA-N 557.048 14.313 0 20 KKAD in-vitro CC(C)Cn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2N2CCOCC2)nnc1-c1ccc(Cl)cc1Cl 514292460 LMOUERXIAISBJP-UHFFFAOYSA-N 605.592 5.312 0 20 KKAD CCOC(=O)C1CCN(C(=O)[C@H](C)Sc2nnc(COc3ccc(CC)cc3)n2[C@@H](C)c2ccccc2)CC1 514293308 SXRBANMEKNHFRE-VXKWHMMOSA-N 550.725 5.311 0 20 KKAD C[C@@H](Sc1nnc(N2CCCCC2)n1C[C@@H]1CCCO1)C(=O)Nc1ccc(Cl)cc1C(F)(F)F 514393675 IVCFJFCPYLQVPW-ZBFHGGJFSA-N 518.005 5.239 0 20 KKAD Cc1ccc(OCc2ccc(C(=O)N3CCCCC3)cc2C)c(-c2csc(N3C[C@H]4CC[C@@H](C3)[C@H]4C(=O)O)n2)c1 2048518085 LRGRKWVKESEOGZ-AMHBUZGBSA-N 559.732 6.179 0 20 KKAD Cc1ccc(-n2ncc(C(=O)Nc3nc4ccccc4n3CCCn3ccnc3)c2C2CC2)cc1Cl 485280916 DDFIAHWCHGXBKQ-UHFFFAOYSA-N 500.006 5.600 0 20 KKAD CCc1ccc(-n2nc(C(=O)Nc3ccc(C(=O)NCc4ccccn4)c(Cl)c3)c3c2CCC3)cc1 503176057 YUZONPMIZSINRS-UHFFFAOYSA-N 500.002 5.154 0 20 KKAD COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccccc1SCC(=O)N(C)C1CCCCC1 514292257 JTNQQRBSOZQOEO-UHFFFAOYSA-N 559.754 5.005 0 20 KKAD O=C(CSc1nnc(CN2CCCCC2)n1-c1ccccc1C(F)(F)F)N1CCc2sccc2C1 514393461 BQVJCLYXZQPJKF-UHFFFAOYSA-N 521.634 5.011 0 20 KKAD O=C(NCc1ccc(Cn2cnc3ccccc32)cc1)N1CCC(c2nc3cc(Cl)ccc3o2)CC1 523221837 ZFTFIFZTARBINB-UHFFFAOYSA-N 500.002 5.968 0 20 KKAD O/C(=C(/C(=S)Nc1ccc2c(c1)OCCCO2)[n+]1ccc2c(c1)CCCC2)c1ccc(Cl)s1 727416079 XQXWKJYEQSUAMG-UHFFFAOYSA-O 500.065 6.052 0 20 KKAD CCc1c(/C(O)=C(/C(=S)Nc2ccc3c(c2)OC(F)(F)O3)[n+]2cccc(C)c2)[nH]c(C)c1C(C)=O 920397930 ZUNYNAOMSDSAKK-UHFFFAOYSA-O 500.547 5.329 0 20 KKAD O/C(=C(/C(=S)Nc1ccc(SC(F)F)cc1)[n+]1cccc(O)c1)c1cc(Cl)ccc1Cl 839386357 MSPLCHVLEAUXBH-UHFFFAOYSA-O 500.399 6.625 0 20 KKAD CCCCCCCCCCCCCCCCCCCCCC[C@@H](CCCCCCCCCCCCCCCCCCCC)C(=O)O 145443602 NWUWGLJWZXFEFT-VZUYHUTRSA-N 649.186 16.331 0 20 KKAD O=C(NCc1ccccc1-c1ccc(Cn2ccnc2)cc1)Nc1ccc(Cl)c(C(=O)NC2CC2)c1 509541710 LPBTWJROFCWMPE-UHFFFAOYSA-N 500.002 5.466 0 20 KKAD Cc1c(C(=O)N2CCc3ccccc32)oc2ccc3c(c12)[C@H](OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C[C@](C)(c1ccc(Cl)cc1)O3 584880054 OHLUEAWIDQOHAK-YVPGSISTSA-N 700.257 7.606 0 20 KKAD CC1(C)O[C@@H]2[C@@H](O1)C(c1ccccc1)(c1ccccc1)OP(=O)(O)OC2(c1ccccc1)c1ccccc1 102132530 HPKLZRPGHDFKMP-VSGBNLITSA-N 528.541 6.541 0 20 KKAD COc1ccccc1N1CCN(C(=O)N2CCN(c3ccccc3OC)C[C@H]2c2c(-c3c(F)cccc3Cl)noc2C)[C@@H](c2c(-c3c(F)cccc3Cl)noc2C)C1 150387058 RRYUUNOKOALCEL-AQOUDTPCSA-N 829.732 9.762 0 20 KKAD CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCc1ncc(-c2ccc(Cl)cc2Cl)o1 514393128 OQFXDFCTHVUENK-UHFFFAOYSA-N 568.479 5.028 0 20 KKAD c1ccc([C@@H]([C@H](c2ccccc2)N2Cc3ccc4ccccc4c3-c3c(ccc4ccccc34)C2)N2Cc3ccc4ccccc4c3-c3c(ccc4ccccc34)C2)cc1 204649936 ZAWDGAJPEFTJPD-YQOHNZFASA-N 769.004 14.447 0 20 KKAD Cc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)Sc1nc2sc(C)c(C)c2c(=O)n1C1CCCC1 514375654 UKPPYUKNBIYYCP-SFHVURJKSA-N 512.701 5.042 0 20 KKAD CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)[C@@H](C)Sc2nnc(COc3cc(C)ccc3C)o2)c1 514376084 BFGURHSEUIQZAI-QGZVFWFLSA-N 553.106 5.069 0 20 KKAD O=C(NCc1ccccc1-c1ccc(Cn2ccnc2)cc1)Nc1ccc(N2CCCC2=O)c(Cl)c1 729033736 QEGQUDOXMSUQIG-UHFFFAOYSA-N 500.002 5.700 0 20 KKAD O=P1(O)Oc2c(-c3c(-c4ccccc4)cc(-c4ccccc4)cc3-c3ccccc3)cc3ccccc3c2-c2c(c(-c3c(-c4ccccc4)cc(-c4ccccc4)cc3-c3ccccc3)cc3ccccc23)O1 2048541374 OJNKWXWGIXXZAC-UHFFFAOYSA-N 957.078 18.868 0 20 KKAD Cc1ccc(C(=O)c2cc(-c3ccc(N4c5ccccc5C(C)(C)c5ccccc54)cc3)c(C(=O)c3ccc(C)cc3)cc2-c2ccc(N3c4ccccc4C(C)(C)c4ccccc43)cc2)cc1 2332240713 HSRFXEXFWMYDIL-UHFFFAOYSA-N 881.132 16.318 0 20 KKAD C[C@@H](O)[C@H](NC(=O)[C@H](CCC(N)=O)N(C(=O)OCC1c2ccccc2-c2ccccc21)C(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O 2382215158 ANCUSBBXNJZRNU-DLRKSYPASA-N 711.815 5.814 0 20 KKAD COCCn1c(SCc2csc(N(C(C)=O)c3cccc(Cl)c3)n2)nc2sc3c(c2c1=O)CCCC3 514373977 BXKAUNDLMZSLGD-UHFFFAOYSA-N 561.154 6.070 0 20 KKAD CCO/C(O)=C1/N=C(C)C(/C(O)=C(/C(=S)Nc2ccc3ccccc3c2)[n+]2ccc(CC)cc2)=C1C 917610866 XMQXDOVWFXUOLB-UHFFFAOYSA-O 500.644 6.410 0 20 KKAD Brc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc(I)ccc1-2 225139952 OKDQJGCCMJHSQF-UHFFFAOYSA-N 521.195 7.397 0 20 KKAD O=C(NCc1ccccc1-c1ccc(Cl)cc1)C(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1 588739678 RSHHYPPDIINNOM-UHFFFAOYSA-N 500.002 5.247 0 20 KKAD COc1ccc2c(c1)c1ccnc(-c3cccc4ccccc34)c1n2C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1 2048524682 FLUDZHRBKZINFV-FQDNZFBXSA-N 923.040 6.701 0 20 KKAD COc1cccc(NCc2nnc(SCC(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCCO4)n2C2CCCCC2)c1 514299371 DJZPINPJSANMEQ-AREMUKBSSA-N 577.751 6.021 0 20 KKAD Cc1c(/C(O)=C(/C(=S)NCCc2ccc(Cl)cc2Cl)[n+]2ccccc2)sc2ccccc12 726573188 PTAYMQYAQFLUFG-UHFFFAOYSA-O 500.496 6.848 0 20 KKAD CCOc1ccc(OCC)c(NC(=S)/C(=C(/O)c2ccccc2Br)[n+]2ccccc2)c1 726963435 OLRRMTHFVYKANE-UHFFFAOYSA-O 500.438 5.857 0 20 KKAD Cc1cccc(C)c1N/C(S)=C(/C(=O)c1ccc(N2CCCC2=O)cc1)[n+]1ccc(C(C)(C)C)cc1 27079229 YQLHQRGNHMMSLG-UHFFFAOYSA-O 500.688 6.066 0 20 KKAD CC1(C)c2cc(Br)ccc2N(c2ccc(Br)cc2)c2ccc(Br)cc21 225319162 AIQCOJULOWTRNB-UHFFFAOYSA-N 522.078 8.083 0 20 KKAD CCOC(=O)c1sc2[nH]c([C@@H](C)Sc3nnc(-c4ccc(N(CC)CC)cc4)o3)nc(=O)c2c1C 514405504 WXUFCHHBUYSMLE-CQSZACIVSA-N 513.645 5.219 0 20 KKAD CCC(CC)c1cc[n+](/C(C(=S)Nc2cnn(CC)c2)=C(/O)c2ccccc2Br)cc1 726179371 KCAVDSCXWSLGIB-UHFFFAOYSA-O 500.486 6.180 0 20 KKAD C[C@@H](c1ccccc1)N(C(c1ccccc1)c1ccccc1)p1oc2c(c3c4c(ccc3o1)CCCC4)[C@H]1CCCC[C@H]1C=C2 2382215207 KGIVKEATSLHBFN-UBQOQTOASA-N 611.766 11.805 0 20 KKAD COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)C1CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC1)CC2 514292172 MPYQTZLSBKENTK-MUUNZHRXSA-N 588.648 5.298 0 20 KKAD Cc1c(-n2c(SCC(=O)NC3CCC(C)CC3)nnc2-c2ccccc2Br)c(=O)n(-c2ccccc2)n1C 514376519 NIBRWRPGSJUEBX-UHFFFAOYSA-N 595.567 5.282 0 20 KKAD O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)C(=O)N[C@@H](c1ccccc1)c1ccc(Cl)cc1 642792482 IVSPGKBSWLZSHH-VWLOTQADSA-N 500.002 5.169 0 20 KKAD COc1ccc(CN/C(S)=C(/C(=O)c2ccc(Cl)cc2Cl)[n+]2ccc3c(c2)CCCC3)cc1 24079342 HUFZVHLEFOTZPG-UHFFFAOYSA-O 500.471 5.897 0 20 KKAD CCc1ccccc1N(C(C)=O)c1nc(CSc2nnc(COc3ccccc3)n2CCC(C)C)cs1 514376976 VXKFOGHUQPDALF-UHFFFAOYSA-N 535.739 6.899 0 20 KKAD CC(=O)NCc1ccc(/C(O)=C(/C(=S)Nc2ccccc2-c2ccccc2)[n+]2cccc(C)c2)s1 725764527 YIXUEVOWEKHHLX-UHFFFAOYSA-O 500.669 5.970 0 20 KKAD Cc1ccc(O)c[n+]1/C(C(=S)Nc1ccccc1C(F)(F)F)=C(/O)c1cc(Cl)ccc1Cl 920483832 OAYGOHNCTQOBHG-UHFFFAOYSA-O 500.349 6.637 0 20 KKAD CC1=C(c2ccc(N(c3ccccc3)c3ccccc3)cc2)C(C)=[N+]2C1=C(c1ccccc1)c1c(C)c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c(C)n1[B-]2(F)F 1975517940 KFIAGDIAWSESGF-UHFFFAOYSA-N 810.801 14.668 0 20 KKAD CCOc1cc(NC(=O)[C@H](CC(C)C)N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c(OCC)cc1NC(=O)c1ccccc1 514378329 FUBFUWSSQBKLCA-RQTOMXEWSA-N 547.652 5.041 0 20 KKAD CCn1cc(-c2ccnc3c2cc(-c2cccc(CN(C)C)c2)n3S(=O)(=O)c2ccccc2)c(-c2ccc(NC(=O)N(C)C)cc2)n1 214468486 OBBMIOLACWPDKS-UHFFFAOYSA-N 647.805 6.646 0 20 KKAD C[C@H](Sc1nnc(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCCCO3)s1)C(=O)Nc1ccc2c(c1)OCCCO2 514402883 SONZMKKFSJRHAC-HOTGVXAUSA-N 588.733 5.099 0 20 KKAD CC(C)C(=O)N1CCC(C(=O)N(C[C@@H]2CCCO2)c2nc(-c3cccc(C(F)(F)F)c3)cs2)CC1 514403311 YEVVTOFUHBHAME-FQEVSTJZSA-N 509.594 5.236 0 20 KKAD O=C(Nc1ccccc1)Nc1ccc(-c2ccc(C(F)(F)F)cc2P(C23C[C@H]4C[C@H](C2)C[C@@H](C3)C4)[C@]23C[C@@H]4C[C@H](C[C@H](C4)C2)C3)cc1 2332241251 XGTYBBVPYLTGOI-OPXNONSOSA-N 656.773 11.061 0 20 KKAD CCc1cc[n+](/C(C(=S)N[C@@H](C)c2ccc(Cl)cc2Cl)=C(/O)c2ccc(C(C)C)cc2)cc1 726569458 IHDZRYOEXYPCDJ-SFHVURJKSA-O 500.515 7.529 0 20 KKAD O=C(O)c1ccc(-c2ccc(C(=C(c3ccc(-c4ccc(C(=O)O)c(F)c4)cc3)c3ccc(-c4ccc(C(=O)O)c(F)c4)cc3)c3ccc(-c4ccc(C(=O)O)c(F)c4)cc3)cc2)cc1F 2048532883 IHKRESYCCWBHNA-UHFFFAOYSA-N 884.834 12.711 0 20 KKAD CC(C)[C@H]1CN(c2ccc(C(F)(F)F)cc2)C(C2=N[C@@H](C(C)C)CN2c2ccc(C(F)(F)F)cc2)=N1 2049614532 ZQLZSTUIJHKRQW-FGZHOGPDSA-N 510.526 6.911 0 20 KKAD CC(=O)NCCc1ccc(C(=O)/C(=C(/S)Nc2ccccc2C(F)(F)F)[n+]2cccc(C)c2)cc1 27085839 MSNBHEMJDNHTRE-UHFFFAOYSA-O 500.566 5.031 0 20 KKAD CCc1cccc[n+]1/C(C(=S)Nc1cc(OC)ccc1OC)=C(/O)c1ccc(Br)cc1 726569934 LVRFUHVFGSNGCU-UHFFFAOYSA-O 500.438 5.640 0 20 KKAD CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCN(CC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)c4ccc(-c5scnc5C)cc4)C(C)(C)C)CC3)cc2OC)ncc1C(F)(F)F 2048541340 ZGSWGXNEXAXEGV-XFCHVEHOSA-N 985.147 6.880 0 20 KKAD COc1cccc(NCc2nnc(S[C@@H](C)C(=O)Nc3cccc(C(C)=O)c3)n2C2CCCCC2)c1 514300147 KOJKMXDBBHZBTI-IBGZPJMESA-N 507.660 5.726 0 20 KKAD COc1cc(-c2nnc(CSc3nnc([C@H](C)N4CCCCC4)n3-c3ccccc3)o2)cc(OC)c1OC 514381471 GLZKWLRNRIYQBE-SFHVURJKSA-N 536.658 5.182 0 20 KKAD Cc1nc(Nc2ncc(/C=C/c3ccc(Cl)c4[nH]ccc34)s2)cc(N2CCN(C(=O)OC(C)(C)C)CC2)n1 100073633 HGCCVHXLYAAMQY-FNORWQNLSA-N 552.104 6.347 0 20 KKAD O=C1S[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1 167763595 HNDFNUJGHMMRMV-JDIHBLRXSA-N 554.708 6.601 0 20 KKAD CCc1cc[n+](/C(C(=S)Nc2ccc(Cl)nc2)=C(/O)c2ccc(NC(C)=O)c(SC)c2)cc1 727159031 BBIHVWLRTUIUJA-UHFFFAOYSA-O 500.069 5.589 0 20 KKAD CC(C)(C)c1ccc(C2=C[C@@H]3CCCC[C@@H]3C3=C2O[P@](=O)(NS(=O)(=O)C(F)(F)F)Oc2c(-c4ccc(C(C)(C)C)cc4)cc4c(c23)CCCC4)cc1 1988181068 IKHNCAXUFWHXKI-TTWXMJDWSA-N 753.864 11.398 0 20 KKAD O=S(=O)(c1cccnc1)N(Cc1c[nH]c(-c2ccccc2F)c1)Cc1c[nH]c(-c2ccccc2F)c1 2048529555 OKEKWCTUFNQESH-UHFFFAOYSA-N 504.562 5.741 0 20 KKAD CC[C@@H](C)n1c(SCC(=O)Nc2ccccc2C(F)(F)F)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 514293422 RNFASUBNBLFQCB-QGZVFWFLSA-N 569.675 5.696 0 20 KKAD CCOC(=O)Cc1csc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2C2CCCC2)n1 514375079 KHDNDTXAXOANSU-UHFFFAOYSA-N 506.053 5.007 0 20 KKAD CCCCc1oc2ccccc2c1CN(C)C(=O)c1cc(C2CC2)nc2c1c(C)nn2[C@H]1CCS(=O)(=O)C1 514384040 KGFBQZCTJCYQJU-FQEVSTJZSA-N 534.682 5.338 0 20 KKAD CCOCCCn1c(S[C@H](C)C(=O)Nc2c(C)nn(C)c2C)nc2scc(-c3ccccc3Cl)c2c1=O 514401005 IILHGKLTRJUCMA-QGZVFWFLSA-N 560.145 5.675 0 20 KKAD CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(=O)c5ccccc5C(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C 1857776845 DNRPYEJJPBQNQB-MJUIFWTCSA-N 534.781 8.952 0 20 KKAD O=Cc1cccc(OCC(COc2cccc(C=O)c2)(COc2cccc(C=O)c2)COc2cccc(C=O)c2)c1 118288316 XMACVPHGNSXGSG-UHFFFAOYSA-N 552.579 5.539 0 20 KKAD CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C 138178535 FMJAKMNXNWXJQP-VMPREFPWSA-N 542.676 5.619 0 20 KKAD O[C@@H]1[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@@H](n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccccc4)ncnc32)[C@@H]1OC(c1ccccc1)(c1ccccc1)c1ccccc1 163322460 KZIFMRSPCAITKT-SZLADBSWSA-N 994.208 12.875 0 20 KKAD CC(C)c1cccc(C2(c3cccc(C(C)C)c3)O[PH](=O)OC(c3cccc(C(C)C)c3)(c3cccc(C(C)C)c3)[C@H]3OC(C)(C)O[C@@H]32)c1 2048556813 RWUGXDAPSBEHGE-ZAQUEYBZSA-N 680.866 11.324 0 20 KKAD O=C(Nc1ccccc1)Nc1ccc(-c2ccc(C(F)(F)F)cc2P(C23CC4CC(CC(C4)C2)C3)C23CC4CC(CC(C4)C2)C3)cc1 2382215122 XGTYBBVPYLTGOI-UHFFFAOYSA-N 656.773 11.061 0 20 KKAD Cc1ccc(C(=O)Nc2cc(-c3nnc4n3CCCCC4)ccc2Cl)cc1NC(=O)c1ccccc1 506641591 GVOVBZIPYJIWLY-UHFFFAOYSA-N 500.002 6.138 0 20 KKAD c1ccc(N(c2ccc3c(c2)C(c2ccccc2)(c2ccccc2)c2ccccc2-3)c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc1 164451733 UOCRABQXNUSPDH-UHFFFAOYSA-N 650.825 12.617 0 20 KKAD O=C(CSc1nc(COc2ccc(Cl)cc2)n[nH]1)N1N=C(c2cccs2)C[C@@H]1c1ccco1 36688449 JNNAXRNQJWWHAC-QGZVFWFLSA-N 500.005 5.162 0 20 KKAD C[C@@H]1CCc2c(sc3nc([C@@H](C)Sc4nnc(-c5cccs5)n4C[C@@H]4CCCO4)nc(O)c23)C1 514293429 UQYGPWAZSHOSQW-KFWWJZLASA-N 513.714 5.874 0 20 KKAD CCCCn1c(CCC(=O)N2CCc3sccc3[C@@H]2c2cccs2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 514395679 QHMOFDPVSULMRH-GDLZYMKVSA-N 598.816 5.087 0 20 KKAD C[C@H](NC(=S)/C(=C(/O)c1ccc(Cl)s1)[n+]1cccc(CO)c1)c1ccc(Cl)cc1Cl 726570613 PDADDHVIVZBNKT-LBPRGKRZSA-O 500.880 6.050 0 20 KKAD CCC(CC)c1cc[n+](/C(C(O)=c2ccc3c(c2)CCC(=O)N=3)=C(/S)Nc2cccc(C)c2C)cc1 912801454 ROKUCEJVFCFBBK-UHFFFAOYSA-O 500.688 5.121 0 20 KKAD CCc1ccc(OCc2nnc(S[C@@H](C)C(=O)Nc3cc(NC(C)=O)ccc3OC)n2CC(C)C)cc1 514394582 OPJALNVJTOQXDC-SFHVURJKSA-N 525.675 5.162 0 20 KKAD Cc1ccccc1/C(O)=C(/C(=S)N[C@@H](C)c1ccc(Cl)cc1Cl)[n+]1ccc(C(C)(C)C)cc1 726569382 FHUPNMBKOGCVPH-SFHVURJKSA-O 500.515 7.449 0 20 KKAD Cn1ccnc1C(=O)c1ccc(NC(=O)c2ccccc2SCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1 514300239 MLMROCXNLOZNIG-UHFFFAOYSA-N 528.678 5.081 0 20 KKAD CN(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)Nc1ccc(C(=O)NC2CC2)cc1 515103660 FQOMPMHYBXOJGO-UHFFFAOYSA-N 500.002 5.749 0 20 KKAD CC(C)(C)c1ccc(-c2cc3ccccc3c3c2OP(=NS(=O)(=O)C(F)(F)F)(NS(=O)(=O)C(F)(F)F)Oc2c(-c4ccc(C(C)(C)C)cc4)cc4ccccc4c2-3)cc1 2382215841 PKTNSKDTIZTCOR-UHFFFAOYSA-N 874.862 12.595 0 20 KKAD CC(=O)N(c1nc(CSc2nc3sc(C)c(C)c3c(=O)n2C(C)C)cs1)c1ccc(C)cc1C 514376136 COXCBQDQRSJSFA-UHFFFAOYSA-N 512.726 6.706 0 20 KKAD C[C@H](NC(=S)/C(=C(/O)c1ccc(N2CCCC2=O)cc1)[n+]1ccc(C(C)(C)C)cc1)c1ccccc1 917610592 VXVXCTSFNAVLMZ-NRFANRHFSA-O 500.688 5.960 0 20 KKAD CS(=O)(=O)c1cccc(C(=O)Nc2ccc(NC(=O)c3sccc3-n3cccc3)cc2Cl)c1 25579819 GWDKSMPJROWGQJ-UHFFFAOYSA-N 500.001 5.100 0 20 KKAD O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccccc1OCc1ccccc1Cl 515331173 DYZFRWLLGNFNMP-UHFFFAOYSA-N 500.001 5.429 0 20 KKAD O/C(=C(/C(=S)NCCc1cccs1)[n+]1ccc2c(c1)CCCC2)c1ccc(Br)cc1 727812771 SNTLDAVTUKEYTK-UHFFFAOYSA-O 500.507 5.720 0 20 KKAD COc1cc2nccc(Oc3ccc(NC(=O)C(=O)Nc4ccc(Oc5ccnc6cc(OC)c(OC)cc56)cc4)cc3)c2cc1OC 2048532346 DBSPXOCQJKWNHB-UHFFFAOYSA-N 646.656 6.979 0 20 KKAD C[C@H](NC(=S)/C(=C(/O)c1ccc2c(c1)CCC2)[n+]1cccc(CO)c1)c1ccc(Cl)cc1Cl 726571697 VJDLGNFKYWYRDS-INIZCTEOSA-O 500.471 5.824 0 20 KKAD CCN(CC)CCOc1ccc(N(C)C(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1OC 1553122 JAIIZWCZERLWEK-UHFFFAOYSA-N 500.561 6.378 0 20 KKAD Oc1cccc(-c2nn([C@H]3CCCCO3)c3ccc(-c4ncn(C(c5ccccc5)(c5ccccc5)c5ccccc5)n4)cc23)c1 148060580 YPTZCSNLQHAYRA-PSXMRANNSA-N 603.726 8.207 0 20 KKAD CN(C)C/C=C/C(=O)Nc1cc2c(N(c3ccc(F)c(Cl)c3)[C@H](CC(=O)Nc3cc4c(Nc5ccc(F)c(Cl)c5)ncnc4cc3O[C@H]3CCOC3)CN(C)C)ncnc2cc1O[C@H]1CCOC1 504147813 GRHQVOFTIOOKMN-KAZNFMKUSA-N 971.894 8.390 0 20 KKAD CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2nnc(S[C@H](C)C(=O)c3[nH]c(C)c(C(C)=O)c3C)s2)c1C 514401352 VBHIGBJZVCCULK-HZPDHXFCSA-N 532.713 5.560 0 20 KKAD Cc1cc(C)cc(-c2cc(-c3cc(C)cc(C)c3)cc(N3C[C@H](C4CCCCC4)N=C3C3=N[C@@H](C4CCCCC4)CN3c3cc(-c4cc(C)cc(C)c4)cc(-c4cc(C)cc(C)c4)c3)c2)c1 2332241168 UFAKFDQDLNFBNI-FNSAWIKJSA-N 871.270 15.857 0 20 KKAD Brc1cccc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)c3)cc(-c3ccccc3)n2)c1 261508524 UEPVGUPTAGLPES-UHFFFAOYSA-N 539.476 9.574 0 20 KKAD Cc1cccc(C(C)C)c1NC(=O)[C@H](C)Sc1nnc(-c2c[nH]c3ccccc23)n1C[C@@H]1CCCO1 514290755 ALMMXJDQJPJOPO-PMACEKPBSA-N 503.672 6.157 0 20 KKAD COc1ccccc1N(C(C)=O)c1nc(CSc2nnc(CN3CCCCC3)n2-c2ccc(OC(F)F)cc2)cs1 514292354 MJSFGJCTWMIXBV-UHFFFAOYSA-N 600.717 6.297 0 20 KKAD CC(COc1ccccc1C(=O)NCc1ccccc1)(COc1ccccc1C(=O)NCc1ccccc1)COc1ccccc1C(=O)NCc1ccccc1 2048532715 IKJXQPXKSFKEIE-UHFFFAOYSA-N 747.892 8.020 0 20 KKAD O=C(C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)N1CCC[C@H](c2nc3ccccc3s2)C1 514292389 KWCUEONCEAZGLN-KRWDZBQOSA-N 538.522 5.410 0 20 KKAD CC[C@@H]1C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@H](O2)[C@@H](C)C(=O)O[C@H](C)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@H](O2)[C@@H](C)C(=O)O1 1857523776 YPUPRVWRYDPGCW-ZTBRVJNTSA-N 750.967 6.412 0 20 KKAD O=C(/C(=C(\S)Nc1ccc(Cl)c(Cl)c1)[n+]1ccc2c(c1)CCCC2)c1ccc2c(c1)OCO2 27088390 MVLUQUPGYFIFHX-UHFFFAOYSA-O 500.427 5.939 0 20 KKAD Cc1ccc(-n2nc(C(=O)Nc3ccc(C(=O)NCc4ccccn4)c(Cl)c3)c3c2CCCC3)cc1 518120653 TYEBQLVDAJRGPS-UHFFFAOYSA-N 500.002 5.290 0 20 KKAD O=P1(O)Oc2c(-c3ccc4ccccc4n3)cc3ccccc3c2-c2c(c(-c3ccc4ccccc4n3)cc3ccccc23)O1 2048541376 ROLSJYFMPAPKSY-UHFFFAOYSA-N 602.586 9.962 0 20 KKAD COc1ccc(-c2nc(C(=O)OCc3csc(N(C(C)=O)c4cccc(Cl)c4)n3)cs2)cc1 19176681 PTXLNGGYKQGEHJ-UHFFFAOYSA-N 500.001 5.970 0 20 KKAD Cc1ccc(N/C(S)=C(\C(=O)c2ccc(NC(=O)C(C)C)cc2)[n+]2ccc3c(c2)CCCC3)c(C)c1 27176551 XQDZNBMMRXVCAH-UHFFFAOYSA-O 500.688 6.115 0 20 KKAD CCOc1cc(-c2nnc(S[C@H](C)C(=O)Nc3ccccc3OC(F)F)o2)cc(OCC)c1OCC 514388249 MLGWCJKRHPLWEA-CQSZACIVSA-N 523.558 5.653 0 20 KKAD CCCCc1ccc(N/C(S)=C(/C(=O)c2ccc(N3CCCC3=O)cc2)[n+]2ccccc2CC)cc1 27462317 HQRKBOZCWLRIIO-UHFFFAOYSA-O 500.688 6.057 0 20 KKAD Cc1nc(-c2cc(-c3ccccn3)cc(-c3ccccn3)c2)cc(-c2cc(-c3ccccn3)cc(-c3ccccn3)c2)n1 202688184 JBSGZQMUNSLKLU-UHFFFAOYSA-N 554.657 8.367 0 20 KKAD COc1cccc(NCc2nnc(S[C@@H](C)C(=O)N(C)Cc3ccc(OC)c(OC)c3)n2C2CCCCC2)c1 514395777 SROISKACWXZAAA-FQEVSTJZSA-N 553.729 5.560 0 20 KKAD CCc1cccc[n+]1/C(C(=S)Nc1ccc(F)cc1F)=C(/O)c1ccc(NC(C)=O)c(SC)c1 917606711 FKBLQTHSDFEPQE-UHFFFAOYSA-O 500.616 5.818 0 20 KKAD Cc1ccc(O)c[n+]1/C(C(=S)Nc1cccc(C(F)(F)F)c1)=C(/O)c1cc(Cl)ccc1Cl 920482864 CMYYCOJWTCIOHU-UHFFFAOYSA-O 500.349 6.637 0 20 KKAD CC(C)(C)C(=O)OC[C@@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2)[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C 2048529451 XZLFJEZLYHCLFG-QNRQBBOASA-N 787.387 8.001 0 20 KKAD COc1ccccc1N(C(C)=O)c1nc(CSc2nnc(CN3CCCCC3)n2-c2ccccc2C(F)(F)F)cs1 514290869 CKENVKKANZALBA-UHFFFAOYSA-N 602.708 6.714 0 20 KKAD C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O[C@@H]1CCCCN1C(=O)OCc1ccccc1 514269633 NHEGGHUEJVVAIV-RBTNQOKQSA-N 528.605 5.606 0 20 KKAD CC(C)OCCCn1c(SCC(=O)N(C)CC(=O)Nc2ccccc2C(F)(F)F)nc2cc(Cl)ccc2c1=O 514375845 WRDSURHSGSTHAO-UHFFFAOYSA-N 585.048 5.073 0 20 KKAD O=Cc1ccc(N(c2ccc(C=O)cc2)c2ccc(-c3cc(C=O)c(-c4ccc(N(c5ccc(C=O)cc5)c5ccc(C=O)cc5)cc4)cc3C=O)cc2)cc1 1975517945 ZIIHMUQSIMZVLA-UHFFFAOYSA-N 732.792 10.835 0 20 KKAD CC(C)(C)C(=O)OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@@H]4CCOC4)cc3)c2)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C 2048529450 XZLFJEZLYHCLFG-OSOCPXEGSA-N 787.387 8.001 0 20 KKAD CCc1ccc(OCc2nnc(S[C@H](C)C(=O)Nc3cc(NC(C)=O)ccc3OC)n2CC(C)C)cc1 514394581 OPJALNVJTOQXDC-GOSISDBHSA-N 525.675 5.162 0 20 KKAD COc1ccc(NC(=S)/C(=C(/O)c2cccc(N3CCCC3=O)c2)[n+]2ccc3c(c2)CCCC3)cc1 912828200 AGIYGVMRNRFUQF-UHFFFAOYSA-O 500.644 5.312 0 20 KKAD Oc1ccc([C@H]2c3c(O)cc4c5c3[C@H]([C@@H]2c2cc(O)cc(O)c2)[C@H](c2ccc(O)cc2)c2c(O)cc(O)cc2[C@H]5[C@@H](c2ccc(O)cc2)O4)cc1 96023620 QDEHKEFWCRAFDN-MOTQTELBSA-N 680.709 7.755 0 20 KKAD CN(Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1 1690154901 UKVKHLPKJULFTK-UHFFFAOYSA-N 659.740 5.798 0 20 KKAD CCc1ccc(OCc2nnc(SCC(=O)c3cc(C)n([C@H]4CCS(=O)(=O)C4)c3C)n2[C@H](C)c2ccccc2)cc1 514291549 GVTFZZHRJURTDE-GJZUVCINSA-N 592.787 5.782 0 20 KKAD C=CC(=O)Nc1cccc(NC(=O)Nc2ccc3c(c2)CC[C@@]32OC(=O)N(CC(=O)N(Cc3ccc(F)cc3)[C@@H](C)C(F)(F)F)C2=O)c1 2048534666 JUWRXRFZRKHMBP-PSTIOWGYSA-N 667.616 5.694 0 20 KKAD FC(F)(F)c1cccc(N2C[C@H](C3CCCCC3)N=C2C2=N[C@@H](C3CCCCC3)CN2c2cccc(C(F)(F)F)c2)c1 2332241183 XSGQGCIJERWBNJ-VSGBNLITSA-N 590.656 8.759 0 20 KKAD CCCCCCOc1cc2c(cc1O)c1cc(OCCCCCC)c(OCCCCCC)cc1c1cc(OCCCCCC)c(OCCCCCC)cc21 161972224 IUYYUSKHZOXORT-UHFFFAOYSA-N 745.098 14.647 0 20 KKAD Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3ncc(Cc4ccc(Br)cc4)s3)c12 514404822 OAHRNIDKGSHHOT-SFHVURJKSA-N 586.537 5.039 0 20 KKAD CC(C)(C)c1cc(CN(C(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c2ccc(C(=O)O)cc2)cc(C(C)(C)C)c1 2048468044 NMQUSJQZQWKQBL-UHFFFAOYSA-N 751.214 8.753 0 20 KKAD COc1ccc(Cl)cc1-c1nc(SCC(=O)Nc2ccc(NC(=O)c3cccs3)cc2)n[nH]1 504296311 CGUBJSGSJPDMQD-UHFFFAOYSA-N 500.005 5.178 0 20 KKAD c1ccc(-c2nc(-c3cc(-n4c5ccccc5c5ccccc54)cc(-n4c5ccccc5c5ccccc54)c3)nc(-c3cc(-n4c5ccccc5c5ccccc54)cc(-n4c5ccccc5c5ccccc54)c3)n2)cc1 1542033345 XNQXMXOBMDPMNT-UHFFFAOYSA-N 970.152 17.261 0 20 KKAD Cc1c(C)c(-c2cccnc2)c(C)c(C)c1B(c1c(C)c(C)c(-c2cccnc2)c(C)c1C)c1c(C)c(C)c(-c2cccnc2)c(C)c1C 2048532585 MRUZNUCPYQTQAW-UHFFFAOYSA-N 641.712 9.090 0 20 KKAD O=C1S[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 261507334 HNDFNUJGHMMRMV-LVVLYVGBSA-N 554.708 6.601 0 20 KKAD O=C(O)c1cc(C(=O)O)cc(-c2ccc3c(c2)C(=O)c2cc(-c4cc(C(=O)O)cc(C(=O)O)c4)ccc2-3)c1 2048532811 RRKFNFUOAWYRPX-UHFFFAOYSA-N 508.438 5.025 0 20 KKAD CC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(CSc2nnc([C@@H](C)N3CCCCC3)n2-c2ccccc2)cs1 514295661 CTEAVRZEPWVDAZ-LJQANCHMSA-N 586.709 7.266 0 20 KKAD Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3nc(-c4ccc(Cl)s4)cs3)c12 514382496 NGROELXLXAFXPY-ZDUSSCGKSA-N 534.088 5.067 0 20 KKAD CCOc1cc(-c2nnc(S[C@@H](C)C(=O)N3CCC[C@H]3c3cccs3)o2)cc(OCC)c1OCC 514395383 JCQCQPCYRHKPHV-WMZOPIPTSA-N 517.673 5.839 0 20 KKAD COc1ccc(C2(C(=O)N(CCCc3ccccc3)Cc3nc(-c4cc(O)no4)c(C)s3)CC2)cc1 725325827 ZJXPZZYYYFITQA-UHFFFAOYSA-N 503.624 5.514 0 20 KKAD COC1CN([C@H]2CC[C@H]([C@@H](C)c3sc4c(c3C)C(=O)N(Cc3c(C)cc(C)nc3O)CCC4)CC2)C1 2048536968 AGTKUHSJKOLBGH-CEMLEFRQSA-N 511.732 5.355 0 20 KKAD CCCCC/C=C\C/C=C\CCCCCCCC(=O)CC(CO)CC(=O)CCCCCCC/C=C\C/C=C\CCCCC 2332241013 TXGBQZILWIVNHS-MAZCIEHSSA-N 598.997 12.140 0 20 KKAD CCOc1cc(-c2nnc(S[C@@H](C)C(=O)N[C@@H](C)c3ccc(F)cc3)o2)cc(OCC)c1OCC 514292991 QKYBGSAIODPXPJ-HOTGVXAUSA-N 503.596 5.430 0 20 KKAD CC[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](Nc1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c1=O)c1ccnc2ccc(OC)cc12 642771875 OFXKFCTYZMFMJB-FSTMGOICSA-N 632.605 6.894 0 20 KKAD CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1-c1ccccc1 642813945 GXALPINBUQDRSM-UHFFFAOYSA-N 552.827 12.163 0 20 KKAD CC(=O)Oc1ccccc1C(=O)OC[C@H]1O[C@@H](OC(=O)c2ccccc2OC(C)=O)[C@H](OC(=O)c2ccccc2OC(C)=O)[C@@H](OC(=O)c2ccccc2OC(C)=O)[C@H]1OC(=O)c1ccccc1OC(C)=O 2171560583 FRKOGDUYMVFEJJ-PSQCDDBXSA-N 990.876 5.729 0 20 KKAD Nc1c(Br)c(C(F)(F)F)cc(C(F)(F)F)c1-c1c(C(F)(F)F)cc(C(F)(F)F)c(Br)c1NP(c1ccccc1)c1ccccc1 197318747 ZIJDWJUEPIHDBB-UHFFFAOYSA-N 798.200 10.996 0 20 KKAD CC(C)(C)OC(=O)N1CCC(NC(=O)C2(NC(=O)OCC3c4ccccc4-c4ccccc43)CCN(C(=O)OC(C)(C)C)CC2)(C(=O)O)CC1 1857791559 SXEUPSXAGVOBDB-UHFFFAOYSA-N 692.810 5.265 0 20 KKAD Brc1cnc(-c2cc(-c3ncc(Br)cn3)cc(-c3ncc(Br)cn3)c2)nc1 2048532762 NLBLALPOJUBYOZ-UHFFFAOYSA-N 549.024 5.345 0 20 KKAD c1ccc([Si](c2ccccc2)(c2ccccc2)c2cc(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ccccc43)c2)cc1 200064323 GWFGARXUJNKOMY-UHFFFAOYSA-N 666.900 9.258 0 20 KKAD Cc1cc(C)c(/C(O)=C(/C(=S)NCCCN(C)c2ccccc2)[n+]2ccc3c(c2)CCCC3)cc1C 726573195 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CC(=O)N1CCN(C[C@H](O)CP(=O)(O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)CC1 407987055 WOJXCOPRZJDAKW-FRJZQEIOSA-N 542.742 5.659 0 20 KKAD O/C(=C(/C(=S)NC[C@H]1CCCO1)[n+]1ccc(Cc2ccccc2)cc1)c1cc(Cl)ccc1Cl 839387347 KZWFXJFECHPWIK-OAQYLSRUSA-O 500.471 5.852 0 20 KKAD CO[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1 261507468 IXEBJCKOMVGYKP-JSMUHSIHSA-N 554.683 6.331 0 20 KKAD CCc1ccc(N(C(C)=O)c2nc(CSc3nnc(-c4cccc(S(=O)(=O)N5CCOCC5)c4)n3C3CCCC3)cs2)cc1 514292590 OCPVPQGHGFYNQE-UHFFFAOYSA-N 652.868 6.077 0 20 KKAD CCc1cc[n+](/C(C(=S)Nc2cc(OC)ccc2OC)=C(/O)c2ccc(Br)cc2)cc1 726571756 WPPCRLWVOJUJBP-UHFFFAOYSA-O 500.438 5.640 0 20 KKAD COc1ccc(-c2nc(C(=O)OCc3csc(N(C(C)=O)c4ccc(Cl)cc4)n3)cs2)cc1 919015543 NEQSWJXNJULMTC-UHFFFAOYSA-N 500.001 5.970 0 20 KKAD CC1(C)O[C@@H]2[C@@H](O1)C(c1ccccc1)(c1ccccc1)OP(N1CCOCC1)OC2(c1ccccc1)c1ccccc1 1857776046 LEFCIAAMOJOPER-ROJLCIKYSA-N 581.649 7.000 0 20 KKAD 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KKAD COc1ccc(NC(=S)/C(=C(/O)c2ccc3c(c2)Cc2ccccc2-3)[n+]2cccc(C)c2)cc1Cl 726962999 OLVNNWAQZGTZFL-UHFFFAOYSA-O 500.043 6.839 0 20 KKAD CCOCc1cc([C@H](CNCCCCCCOCCOCc2c(Cl)cccc2Cl)OCC)ccc1OCC 2048531801 CWHRCNGIKQWJMT-PMERELPUSA-N 570.598 7.390 0 20 KKAD COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)C1CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC1)CC2 514392889 GOLFXUHJOPOEBK-MUUNZHRXSA-N 552.593 5.749 0 20 KKAD COc1ccc(Sc2ccc(NC(=O)Cc3csc(NC(=O)c4ccco4)n3)cc2Cl)cc1 520550577 YDTZVYJPFDJHLX-UHFFFAOYSA-N 500.001 5.983 0 20 KKAD CC(C)c1ccccc1S[C@H](c1ccccc1)[C@H](c1ccccc1)N(Cc1ccccc1)P(Oc1ccccc1)Oc1ccccc1 2382215243 BMQSXXKCRVUXEM-ACEXITHZSA-N 653.828 12.272 0 20 KKAD COc1ccc(NC(=O)c2nnc(COC(=O)CSc3cccc4cccc(Cl)c34)s2)cc1 30725097 LPNOQMGYLNJDEC-UHFFFAOYSA-N 500.001 5.441 0 20 KKAD O=Cc1cc(-c2ccc(C(c3ccc(-c4ccc(O)c(C=O)c4)cc3)(c3ccc(-c4ccc(O)c(C=O)c4)cc3)c3ccc(-c4ccc(O)c(C=O)c4)cc3)cc2)ccc1O 200144209 UXCIKBHOPWEHKF-UHFFFAOYSA-N 800.863 10.810 0 20 KKAD O=C(CSc1nnc2n1CCCCC2)Nc1ccc(Cc2ccc(NC(=O)CSc3nnc4n3CCCCC4)cc2)cc1 514292441 MIXNYALIMBGPIO-UHFFFAOYSA-N 616.817 5.375 0 20 KKAD C[C@@H]1CCc2c(sc3nc([C@@H](C)Sc4nnc(-c5cccs5)n4C[C@H]4CCCO4)nc(O)c23)C1 514293432 UQYGPWAZSHOSQW-RBSFLKMASA-N 513.714 5.874 0 20 KKAD CCOC(=O)c1cnn(-c2ccc(C(=O)Nc3ccc(Sc4nncs4)c(Cl)c3)cc2)c1C 609107710 SZBVAPKAEUEXBL-UHFFFAOYSA-N 500.005 5.266 0 20 KKAD c1ccc(C(c2ccccc2)(c2cc(C3c4ccccc4-c4ccccc43)cc(C3c4ccccc4-c4ccccc43)c2)c2cc(C3c4ccccc4-c4ccccc43)cc(C3c4ccccc4-c4ccccc43)c2)cc1 2332240664 USZHDELYXSKOKL-UHFFFAOYSA-N 977.263 18.712 0 20 KKAD CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)Oc4cc(Cl)c(Cl)cc4Cl)cc3)cc2)cc1 100070551 ATIHGQFTQQXJMQ-UHFFFAOYSA-N 539.886 9.769 0 20 KKAD Cc1c(NC(=O)CSc2ccccc2C(=O)N[C@@H]2CC[C@@H]3CCCC[C@@H]3C2)c(=O)n(-c2ccccc2)n1C 514388369 RXYGSXDYXHFKRS-YTFSRNRJSA-N 532.710 5.304 0 20 KKAD Cc1c(C(=O)N2CCc3ccccc32)oc2ccc3c(c12)[C@@H](OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C[C@](C)(c1ccc(Cl)cc1)O3 584880051 OHLUEAWIDQOHAK-AUBMPGTBSA-N 700.257 7.606 0 20 KKAD O=P1(O)Oc2c(-c3ccc(Cl)cc3)cc3c(c2-c2c4c(cc(-c5ccc(Cl)cc5)c2O1)CCCC4)CCCC3 59402016 DJPWUKWCNZTULV-UHFFFAOYSA-N 577.444 9.624 0 20 KKAD Cc1ccc(NC(=O)CSc2nnc(NC(=O)c3cc(-c4ccccc4Cl)on3)s2)c(C)c1 482296604 SKOSYCPSAZFQBP-UHFFFAOYSA-N 500.005 5.446 0 20 KKAD COc1cccc(NCc2nnc(SCC(=O)Nc3cc(S(C)(=O)=O)ccc3Cl)n2C2CCCCC2)c1 514301238 WXTPAEOQSMBNSG-UHFFFAOYSA-N 564.133 5.192 0 20 KKAD CC(C)n1ncc2cc(/C=C/C(=O)NC[C@H](c3ccccc3Cl)c3c[nH]c4ccccc34)c(=O)[nH]c21 892508848 XHMSORYIDUNOJJ-VDZCTEQFSA-N 500.002 5.402 0 20 KKAD O=C(O)c1ccc(-c2c(Br)c(-c3ccc(C(=O)O)cc3)c(-c3ccc(C(=O)O)cc3)c(Br)c2-c2ccc(C(=O)O)cc2)cc1 1857523865 QSORRHRIOAUAMT-UHFFFAOYSA-N 716.334 8.672 0 20 KKAD Cc1c(-n2c(SCC(=O)NCC3CCCCC3)nnc2-c2ccccc2Br)c(=O)n(-c2ccccc2)n1C 514293775 XNXBPQIXQAYKFV-UHFFFAOYSA-N 595.567 5.283 0 20 KKAD C[C@H](Sc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1)C(=O)Nc1ccccc1C(F)(F)F 514389064 XYXDAFWQNDJBPQ-INIZCTEOSA-N 507.557 5.530 0 20 KKAD C[C@H]1C[C@H](C)CN(c2nnc(SCc3nnc(-c4ccccc4Br)o3)n2Cc2ccco2)C1 514402604 CYTDAPLGZKXJAX-HOTGVXAUSA-N 529.464 5.507 0 20 KKAD CC(=O)NCCc1ccc(C(=O)/C(=C(/S)Nc2cccc(C(F)(F)F)c2)[n+]2ccc(C)cc2)cc1 27078060 OJXCLARWQOPFFH-UHFFFAOYSA-O 500.566 5.031 0 20 KKAD CCOP(=O)(Cc1ccnc(-c2cc(CP(=O)(OCC)OCC)cc(-c3cc(CP(=O)(OCC)OCC)ccn3)n2)c1)OCC 498051296 LRWSKHATFQSIRC-UHFFFAOYSA-N 683.616 8.504 0 20 KKAD CC(C)c1cc(C(C)C)c(-c2ccc3c(c2O)C2(CC3)CCc3ccc(-c4c(C(C)C)cc(C(C)C)cc4C(C)C)c(O)c32)c(C(C)C)c1 642771774 BXOOAOGUWWXUAP-UHFFFAOYSA-N 656.995 13.351 0 20 KKAD COc1ccc(S(=O)(=O)N2C(c3cc4ccccc4c4c3O[P@](=O)(O)Oc3ccc5ccccc5c3-4)=N[C@H](c3ccccc3)[C@@H]2c2ccccc2)cc1 1857795586 IOZGNSVHJJRNOD-PVXQIPPMSA-N 738.758 9.474 0 20 KKAD Cc1cc(C(=O)CSc2nn3c(=O)c(C(C)(C)C)nnc3s2)c(C)n1CCc1ccc(Cl)cc1 514376359 JGBBENDAGRWOAU-UHFFFAOYSA-N 516.092 5.133 0 20 KKAD O=C(Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)c1cc2cc(C(=O)P(=O)(O)O)ccc2[nH]1 2048532536 CBIHNVAELHHYQI-UHFFFAOYSA-N 517.472 5.972 0 20 KKAD NC(=O)C1CCN(c2ccc(NC(=O)c3cc(-c4ccc(Cl)cc4)nn3-c3ccccc3)cc2)CC1 109791629 ZGUIUWFGVJHCGX-UHFFFAOYSA-N 500.002 5.147 0 20 KKAD CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc2[nH]c3ccc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc3c2c1 215395710 XFOBSYKINMFANO-UHFFFAOYSA-N 722.033 14.705 0 20 KKAD CCCCCn1c(CCC(=O)N2CCC[C@H]2c2nc3ccccc3s2)nc2c1c(O)nc(=O)n2CCCC 514293477 UUPQVKMQAKVFJJ-FQEVSTJZSA-N 536.702 5.195 0 20 KKAD CCCC[C@@H](CC)Cn1c2ccc(-n3c4ccccc4c4ccccc43)cc2c2cc(-n3c4ccccc4c4ccccc43)ccc21 115270159 QQEAKKMJHBCNRT-SSEXGKCCSA-N 609.817 12.205 0 20 KKAD CCCCCCCCc1ccc(N2c3ccc(Br)cc3Sc3cc(Br)ccc32)cc1 142488921 HVXWSDBRPSSLAF-UHFFFAOYSA-N 545.384 10.049 0 20 KKAD CCc1ccccc1N/C(S)=C(/C(=O)c1ccc(CCNC(C)=O)cc1)[n+]1ccc2c(c1)CCCC2 27291323 SCUCIRZYKQLQJH-UHFFFAOYSA-O 500.688 5.145 0 20 KKAD CCn1c(SCCCSc2nnc(-c3ccccc3OC)n2CC)nnc1-c1ccccc1OC 514405408 VOFUWJMFDOHRCX-UHFFFAOYSA-N 510.689 5.535 0 20 KKAD CCOc1ccc(OCC)c(NC(=S)/C(=C(/O)c2ccc(Br)cc2)[n+]2ccccc2)c1 726963995 PZLLNBKLVQFNTF-UHFFFAOYSA-O 500.438 5.857 0 20 KKAD C[Si](C)(C)[C@@H](COC(=O)N1CCCN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@H](CC(=O)O)C1)c1ccccc1 953109419 QXGABJWHMKOGIZ-NJHZRGNWSA-N 600.788 6.584 0 20 KKAD C=C[C@](CO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(NC(=O)OCc1ccccc1)c1ccccc1 149826851 AJLOQDTVSJRCEN-NIYFSFCBSA-N 537.500 7.810 0 20 KKAD CCOC(=O)c1sc2[nH]c([C@H](C)Sc3nnc(-c4ccc(N(CC)CC)cc4)o3)nc(=O)c2c1C 514405502 WXUFCHHBUYSMLE-AWEZNQCLSA-N 513.645 5.219 0 20 KKAD C[C@@H]1c2[nH]c3ccccc3c2[C@H](c2ccccc2Cl)CN1C(=O)Nc1cccc(N2CCNC2=O)c1 642633500 MHAKPZIYOQYOMS-VGSWGCGISA-N 500.002 6.092 0 20 KKAD Cc1c(C)c(C)c(-c2cc3ccccc3c3c2OP(=O)(O)Oc2c(-c4c(C)c(C)c(C)c(C)c4C)cc4ccccc4c2-3)c(C)c1C 114783551 FIFQAHCOQQXCTH-UHFFFAOYSA-N 640.760 11.950 0 20 KKAD CC(C)N(Cc1nnc(-c2ccccc2Cl)o1)C(=O)Cn1c(Cc2ccccc2)nc2ccccc21 623359669 BHJLGXDXQUEVEP-UHFFFAOYSA-N 500.002 5.768 0 20 KKAD CC(C)(C)C(=O)OC[C@@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@@H]4CCOC4)cc3)c2)[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C 2048529454 XZLFJEZLYHCLFG-YGYDEAJOSA-N 787.387 8.001 0 20 KKAD COc1cccc(NCc2nnc(SCC(=O)Nc3ccccc3OC(F)F)n2C2CCCCC2)c1 514300130 KKBNNPRAWUTWBP-UHFFFAOYSA-N 517.602 5.736 0 20 KKAD CC(C)(C)OC(=O)N1CCc2nn(C3CCN(C(=O)OCC4c5ccccc5-c5ccccc54)CC3)c(C(=O)O)c2C1 642881975 NPHGUGJAQLJFOJ-UHFFFAOYSA-N 572.662 5.461 0 20 KKAD CC(C)(C)c1cc[n+](/C(C(=S)NCCc2ccccc2)=C(/O)c2cccc(N3CCCC3=O)c2)cc1 912835120 RUXCUEGZFIDLPS-UHFFFAOYSA-O 500.688 5.442 0 20 KKAD O=S(=O)(c1cccc(-c2nnc(SCc3nnc(-c4ccccc4Cl)o3)n2C2CCCC2)c1)N1CCOCC1 514292893 PVPKFBDDNCLWNJ-UHFFFAOYSA-N 587.127 5.077 0 20 KKAD O=C(NCc1cccc(Cn2cccn2)c1)Nc1ccc2c(c1)CCC(=O)N2Cc1ccc(Cl)cc1 519501299 WDBPKCVUVOLRDI-UHFFFAOYSA-N 500.002 5.386 0 20 KKAD COc1ccccc1NC(=O)Cc1nc(COC(=O)c2csc(-c3cccc(Cl)c3)n2)cs1 746242426 QHOJZNQDHJHVTL-UHFFFAOYSA-N 500.001 5.467 0 20 KKAD CCC(CC)c1cc[n+](/C(C(=S)N[C@H](C)c2ccccc2)=C(/O)c2cc(Cl)ccc2Cl)cc1 917614253 WAOYYOFQEVVMRW-GOSISDBHSA-O 500.515 7.747 0 20 KKAD CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)C=C(C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)C=CC=CC=C(C)[C@@H](O)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O 1857523782 ZHYGVVKSAGDVDY-AVLJHKTDSA-N 900.160 5.527 0 20 KKAD COCCOCCOCCC1(CCOCCOCCOC)c2cc(Br)ccc2-c2ccc(Br)cc21 59297446 QCUYZSATTMPCRY-UHFFFAOYSA-N 616.387 5.618 0 20 KKAD CN(Cc1cn(Cc2ccccc2Cl)nc1-c1ccccc1)C(=O)c1ccc(N2CCNC2=O)cc1 248131859 QPBNEXPTOGHPTB-UHFFFAOYSA-N 500.002 5.054 0 20 KKAD c1cc(P(C2CCCCC2)C2CCCCC2)c(-c2c(P(C3CCCCC3)C3CCCCC3)ccc3c2OCCO3)c2c1OCCO2 1988187894 DZZSJAICIDUEHL-UHFFFAOYSA-N 662.832 10.441 0 20 KKAD CC(C)(CN1[C@@H]2CCCC[C@H]2N(CC(C)(C)C(c2ccc3ccccc3c2)c2ccc3ccccc3c2)[PH]1=O)C(c1ccc2ccccc2c1)c1ccc2ccccc2c1 2048556779 KSBSZQYHBJDBQE-YWSWRHJRSA-N 805.059 14.634 0 20 KKAD C[C@@H](c1ccccc1)N(C(c1ccccc1)c1ccccc1)p1oc2c(c3c4c(ccc3o1)CCCC4)[C@@H]1CCCC[C@H]1C=C2 2382215208 KGIVKEATSLHBFN-YXOAOYIHSA-N 611.766 11.805 0 20 KKAD O=C(/C(=C(\S)Nc1ccccc1C(F)(F)F)[n+]1cccc(CO)c1)c1ccc(Cl)c(Cl)c1 28778566 QKXNMFQLORECFW-UHFFFAOYSA-O 500.349 5.843 0 20 KKAD COc1cc(-c2nnc(SCC(=O)N3CCC(c4ccccc4)=N3)n2C2CCCCC2)cc(OC)c1OC 514290918 BCAVWQWGTHSGLY-UHFFFAOYSA-N 535.670 5.205 0 20 KKAD CC(C)(C)OC(=O)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(Br)cc3CC[C@@H]12 1857792607 RISRWFZSVOVAPR-NFBKMPQASA-N 510.425 5.213 0 20 KKAD CC(=O)NCCc1ccc(C(=O)/C(=C(/S)Nc2cc(C)cc(C)c2)[n+]2ccc3c(c2)CCCC3)cc1 27186187 RJASZQVZGXDFLC-UHFFFAOYSA-O 500.688 5.199 0 20 KKAD Brc1ccc2c(c1)C1(c3cc(Br)ccc3O2)c2cc(Br)ccc2-c2ccc(Br)cc21 1942236744 WKLIXKSNYFAGEH-UHFFFAOYSA-N 647.986 9.205 0 20 KKAD CC(/C=C/C[C@H](C)CCC[C@H](C)CCCC(C)C)=C\CC/C=C(\C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C 101925267 ZIXCQUUPXRSTEB-AGXOPAEBSA-N 557.048 14.313 0 20 KKAD in-vitro c1ccc(-c2ccc(N(c3ccc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5cccc6ccccc56)cc4)cc3)c3cccc4ccccc34)cc2)cc1 163764164 SDFIABZOQPURLI-UHFFFAOYSA-N 740.950 15.934 0 20 KKAD COc1cc(-c2nnc(SCc3nc(O)c4sccc4n3)n2C2CCCCC2)cc(OC)c1OC 514375964 XYVQTMYFFFIGRS-UHFFFAOYSA-N 513.645 5.479 0 20 KKAD CCOCCCn1c(S[C@H](C)C(=O)N2CCC(C(=O)OC)CC2)nc2scc(-c3ccccc3Cl)c2c1=O 514396031 ZSTSRZSSFASWMR-QGZVFWFLSA-N 578.156 5.097 0 20 KKAD O=c1ccn([C@@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](O)[C@H]2OC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1 96928945 DHKUAWARIDEGPI-QQIQMRLBSA-N 728.845 7.181 0 20 KKAD O=C(c1c2c(nc3ccccc13)/C(=C/c1ccc(Cl)cc1)CC2)N1CCC(C(=O)N2CCCC2)CC1 514401727 CMMXYTPJXMRPJJ-ZBJSNUHESA-N 500.042 5.850 0 20 KKAD Cc1cccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCC(C(=O)Nc3ccc(Cl)cn3)CC2)c1 615880874 AYWVVKYBMZNQSK-UHFFFAOYSA-N 500.002 5.387 0 20 KKAD C(=C/c1ccc(-n2c3ccccc3c3ccccc32)cc1)\c1ccc(-c2ccc(/C=C/c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc2)cc1 201039138 FNTXOILWZRIZJS-XPWSMXQVSA-N 688.874 13.889 0 20 KKAD O=C(C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)N1CCC[C@H]1c1nc2ccccc2s1 514291433 DLQXQGPVJQZIQV-IBGZPJMESA-N 523.602 5.080 0 20 KKAD OC[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](O)COCc1ccccc1 72132670 MQOUZFJJURBWAX-KMKAFXEASA-N 542.672 5.313 0 20 KKAD C[C@H](c1nnc(SCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)n1-c1ccc(Cl)cc1)N(C)C 514299824 JGHIPSNHCGQIMC-GCJKJVERSA-N 542.105 5.160 0 20 KKAD C#C[C@]1(O)[C@H](OC)O[C@H](COCc2ccc(Cl)cc2Cl)[C@H]1OCc1ccc(Cl)cc1Cl 200251176 ZDIXRIQDZOOYTD-GXRSIYKFSA-N 506.209 5.138 0 20 KKAD CCOC(=O)C1=C(C)/C(=C(O)/C(=C(/S)Nc2ccc3ccccc3c2)[n+]2ccccc2CC)N=C1C 917609590 BSLRQSDKLGDWAR-UHFFFAOYSA-O 500.644 5.981 0 20 KKAD Cc1cc(OCCCS(C)(=O)=O)c(COc2ccc3c(c2)OC[C@@H]3CC(=O)O)c(C)c1-c1ccccc1 1857776982 WAVBKZJWAHXFMA-QFIPXVFZSA-N 524.635 5.314 0 20 KKAD COc1ccc(C(NCCCC[C@@H](N)C(=O)Nc2ccc(CO)cc2)(c2ccccc2)c2ccccc2)cc1 2332239748 ULRWLUVBEQLYKT-WJOKGBTCSA-N 523.677 5.205 0 20 KKAD Cc1noc(C)c1CSc1ncccc1C(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 514300967 VJYVCPRJNPNDLA-UHFFFAOYSA-N 511.957 5.008 0 20 KKAD CCCCn1c(N)c(N(CC(C)C)C(=O)CCC(=O)N(c2nc3ccccc3s2)c2ccccc2C)c(O)nc1=O 514376634 DECVOXINVBTXIJ-UHFFFAOYSA-N 576.723 5.383 0 20 KKAD Cc1cc(C)cc(N(C(=O)CN2CCC(C(=O)N(C)C)CC2)c2nc(-c3ccc(Br)cc3)cs2)c1 514393007 KGBFOYIFYISMIY-UHFFFAOYSA-N 555.542 5.654 0 20 KKAD CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)NCCOCCN)CC[C@]4(C)[C@H]3CC[C@@]21C 2382215082 ASKRPWJFTNGAAD-PTHRTHQKSA-N 516.811 7.098 0 20 KKAD c1ccc2oc(-c3cc(-c4cc(-c5nc6ccccc6o5)cc(-c5nc6ccccc6o5)c4)cc(-c4nc5ccccc5o4)c3)nc2c1 216724155 LCPQSAKLHBDCAB-UHFFFAOYSA-N 622.640 10.586 0 20 KKAD Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN([C@H]2Nc3ccccc3Nc3sc(C)cc32)CC1 885163385 RKQNKLKEQVAJHO-RUZDIDTESA-N 512.708 7.047 0 20 KKAD CC(=O)NCCc1ccc(/C(O)=C(/C(=S)NCc2cccs2)[n+]2ccc(C(C)(C)C)cc2)s1 912837668 CBSCVHBLGUMQOJ-UHFFFAOYSA-O 500.735 5.074 0 20 KKAD CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5ccccc5C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 1857776842 DNRPYEJJPBQNQB-KNLCBKHSSA-N 534.781 8.952 0 20 KKAD CC(C)c1nc(N(C)S(=O)(=O)C[C@@H](O)c2c(-c3ccc(F)cc3)nc(NS(C)(=O)=O)nc2C(C)C)nc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1 2048532266 SMUYVWQDDSQVSA-GOAFEXOPSA-N 915.095 7.652 0 20 KKAD CCCCCCOc1ccc(Nc2ccc(OCCCCCC)cc2OCCCCCC)c(OCCCCCC)c1 498051263 DNODBTHQEFNZIA-UHFFFAOYSA-N 569.871 11.267 0 20 KKAD CCCCn1c(=O)nc(O)c2c1nc(CCC(=O)Nc1ccc(SCc3cccnc3)cc1)n2CC(C)C 514382803 WATVXCVZWQZKDR-UHFFFAOYSA-N 534.686 5.013 0 20 KKAD Cc1ccsc1-c1ccc(N(c2ccc(-c3sccc3C)cc2)c2ccc(-c3sccc3C)cc2)cc1 2048532531 ABFNRNMFVKPACY-UHFFFAOYSA-N 533.787 11.267 0 20 KKAD C[N+](C)=c1ccn(/C(C(=S)Nc2ccc(F)cc2F)=C(/O)c2ccc3c(c2)Cc2ccccc2-3)cc1 917606890 IBSWWIKLPAGZGI-UHFFFAOYSA-O 500.594 5.693 0 20 KKAD CC(C)(O)c1ccccc1CC[C@@H](c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)[S@@](=O)CC1(CC(=O)O)CC1 72132262 QFTNWCBEAVHLQA-HVXVBUOPSA-N 602.196 7.964 0 20 KKAD in-vitro Cc1ccc(C(=O)Nc2ccc(Cl)c(-c3nnc4n3CCCCC4)c2)cc1NC(=O)c1ccccc1 506623343 CWAZZGKNFHOPAA-UHFFFAOYSA-N 500.002 6.138 0 20 KKAD Cc1nn(-c2ccccc2)c(C)c1NC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1CCCOC(C)C 514395196 FHDNWCWQMOYYLO-NRFANRHFSA-N 519.671 5.133 0 20 KKAD CCOC(=O)C1=C(COCCNC(=O)c2ccccc2C(=O)NCCOCC2=C(C(=O)OCC)[C@H](c3ccccc3Cl)C(C(=O)OC)=C(C)N2)NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl 2088642683 FYMYJBQRGDPKDG-XRSDMRJBSA-N 947.866 5.789 0 20 KKAD O=C(CSc1nc(COc2ccc(Cl)cc2)n[nH]1)N1N=C(c2ccco2)C[C@H]1c1cccs1 32866145 MJSUSQCNHMUWIG-KRWDZBQOSA-N 500.005 5.162 0 20 KKAD Cc1ccc(O)c[n+]1/C(C(=S)N[C@@H](C)c1ccc(Cl)cc1Cl)=C(/O)c1ccc2c(c1)CCC2 726569394 FPVJJNPSRULTQW-INIZCTEOSA-O 500.471 6.346 0 20 KKAD CC(C)n1ncc2ccc(NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)c3ccccc3Cl)cc21 504744878 GXNFMFVEVIXLHU-VWLOTQADSA-N 500.002 5.732 0 20 KKAD Cc1cc(C)c2c(NC(=O)C3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)c(C(=O)N3CCOCC3)sc2n1 514389602 KUSLTPKQNKJIRJ-UHFFFAOYSA-N 582.048 5.308 0 20 KKAD Ic1ccc2c(c1)-c1cc(I)ccc1C21c2ccc(I)cc2-c2cc(I)ccc21 498051292 ITKRQZWIPWPPNR-UHFFFAOYSA-N 819.987 8.449 0 20 KKAD COc1cccc(NCc2nnc(SCC(=O)c3cc(C)n([C@H]4CCS(=O)(=O)C4)c3C)n2C2CCCCC2)c1 514298919 BGQGIEZCMZKDJW-QHCPKHFHSA-N 571.769 5.157 0 20 KKAD O=Cc1ccc(C(=O)N2CCCC[C@H]2c2cc(NC(=O)c3cc4c(Cl)cncc4s3)n[nH]2)s1 1817679951 ZRWDLBCXMYUDSJ-INIZCTEOSA-N 500.005 5.167 0 20 KKAD O=[P@]1(NS(=O)(=O)C(F)(F)F)OC2=C(c3c4c(cc(-c5ccc(-c6ccccc6)cc5)c3O1)CCCC4)[C@@H]1CCCC[C@@H]1C=C2c1ccc(-c2ccccc2)cc1 1988181079 QYIBBZYFKNXDKG-IFKKJNTNSA-N 793.844 12.137 0 20 KKAD CC[C@@H](C)n1c(SCC(=O)Nc2c(C)cccc2C)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 514291575 GOYQFNILABZXPF-HXUWFJFHSA-N 529.732 5.294 0 20 KKAD CCN(CC)C(=O)CSc1nnc(SC[C@@H](O)CO[C@@H](c2ccccc2)c2ccc(C)cc2)s1 514386751 AOFRVDJASRLJHF-GMAHTHKFSA-N 517.742 5.066 0 20 KKAD CCC(CC)c1cc[n+](/C(C(=S)N[C@@H]2C[C@H]3CC[C@H]2C3)=C(/O)c2ccccc2Br)cc1 912844086 MWBSDWOJIREFPI-KPDCDPCYSA-O 500.526 6.630 0 20 KKAD CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)CSc2nnc(-c3cccs3)n2C[C@H]2CCCO2)nc1C 514291316 DVOHMGZFTHPUAN-HXUWFJFHSA-N 583.761 5.453 0 20 KKAD COc1cc(-c2nnc(CSc3nnc([C@@H](C)N4CCCCC4)n3-c3ccccc3)o2)cc(OC)c1OC 514381470 GLZKWLRNRIYQBE-GOSISDBHSA-N 536.658 5.182 0 20 KKAD c1ccc(-c2ccc3c(c2)c2c(-c4cccc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7cccc(-n8c9ccccc9c9ccccc98)c7)n6)cc5)c4)cccc2n3-c2ccccc2)cc1 1857791456 VQGLEVFDQAJNPD-UHFFFAOYSA-N 868.056 16.068 0 20 KKAD C=C(C)c1nc(CCC)n(Cc2ccc(-c3ccccc3-c3nnnn3C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)c1C(=O)OCc1oc(=O)oc1C 202279470 YQJFAQFEAOEJFL-UHFFFAOYSA-N 782.901 9.289 0 20 KKAD CCn1c(SCc2csc(N(C(C)=O)c3cccc(C)c3C)n2)nnc1-c1cccc(S(=O)(=O)N2CCCC2)c1 514293424 RNSHOPRXIIUHCN-UHFFFAOYSA-N 596.804 5.800 0 20 KKAD CC(C)c1nc(NS(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/S(=O)(=O)N(C)c1nc(-c2ccc(F)cc2)c(/C=C/[C@@H]2C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O2)c(C(C)C)n1 2048532075 ABYSJIUDROCPOC-ULHVVZMMSA-N 897.080 8.589 0 20 KKAD CCOc1cc(-c2nnc(SCC(=O)Nc3ccc(N4CCCC4)cc3C)o2)cc(OCC)c1OCC 514385473 INRWUBSEHJTEQO-UHFFFAOYSA-N 526.659 5.572 0 20 KKAD CC(C)(C)OC(=O)n1c2c(c3ccccc31)C[C@@H](C(=O)O)N(C(=O)OCC1c3ccccc3-c3ccccc31)C2 642880715 QBXNRWRAMCYLDM-MHZLTWQESA-N 538.600 6.185 0 20 KKAD CCC(CC)c1cc[n+](/C(C(O)=c2ccc3c(c2)CCC(=O)N=3)=C(/S)Nc2ccc(C)c(C)c2)cc1 912792146 QWJHUWDCFCMWGD-UHFFFAOYSA-O 500.688 5.121 0 20 KKAD CC1=C(/C=C/C(C)=C/C=C/C(C)=C/c2cc(/C=C/C=C(C)/C=C/C3=C(C)CCCC3(C)C)cc[n+]2CCO)C(C)(C)CCC1 84394994 WPWFMRDPTDEJJA-FAXVYDRBSA-N 592.932 10.997 0 20 KKAD in-man CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5ccccc5F)c(Cl)c4)c3c2)o1 205500905 AUSNUFCAWIGPSG-UHFFFAOYSA-N 581.069 6.139 0 20 KKAD O=C(Nc1ccc(OCc2ccncc2)cc1)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 591207493 VOFOSNQRDDSWKA-UHFFFAOYSA-N 500.001 5.429 0 20 KKAD CCc1cc[n+](/C(C(=S)NC2CCN(Cc3ccccc3)CC2)=C(/O)c2ccc(C(C)C)cc2)cc1 920397390 UEKZIMYMIWNMPA-UHFFFAOYSA-O 500.732 6.125 0 20 KKAD Cc1cccc(C)c1NC(=O)[C@H](c1ccc(OC(F)(F)F)cc1)N1C(=O)C[C@H]1c1ccc(OC(C)C)cc1 1772769731 OUBMKKYDYRKTHS-IGKIAQTJSA-N 526.555 6.643 0 20 KKAD FC(F)(F)c1ccccc1-c1nc(NCc2ccc(-c3ccc(Cl)c(Cl)c3)cc2)c2ccccc2n1 198318792 VQAOTOOTFMFWRV-UHFFFAOYSA-N 524.373 8.902 0 20 KKAD C[C@@H](c1nnc(SCC(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C2CC2)n1-c1ccccc1)N1CCCCC1 514405635 ZKWSRVYQRKMXCR-FQEVSTJZSA-N 578.142 5.801 0 20 KKAD CCc1cccc(CC)c1NC(=O)[C@@H](C)Sc1nnc(-c2cccc(S(=O)(=O)N(CC)CC)c2)o1 514395717 QUTIQELMUVTTSL-QGZVFWFLSA-N 516.689 5.011 0 20 KKAD CC[C@@H](c1nnc(S[C@H](C)C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)n1CCN1CCOCC1)N(C)C 514291502 FVQYULQNSQBJLX-BWKNWUBXSA-N 593.823 5.327 0 20 KKAD Cc1cccc(C(C)C)c1NC(=O)[C@@H](C)Sc1nnc(S[C@H](C)C(=O)Nc2c(C)cccc2C(C)C)s1 514293996 YKQXRHLEMSGECW-WOJBJXKFSA-N 556.823 7.640 0 20 KKAD O=C(Oc1ccc(-c2cc(=O)c3c(OC(=O)c4ccccc4)cc(OC(=O)c4ccccc4)cc3o2)cc1)c1ccccc1 642882027 VOTBHILUEXLILR-UHFFFAOYSA-N 582.564 7.118 0 20 KKAD CC(C)(C)C(=O)OC[C@H]1O[C@H](c2ccc(Cl)c(Cc3ccc(O[C@@H]4CCOC4)cc3)c2)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C 2048529452 XZLFJEZLYHCLFG-VHJPNPBSSA-N 787.387 8.001 0 20 KKAD CC(=O)N(c1ccc(Cl)cc1)c1nc(COC(=O)c2ccccc2OCc2cscn2)cs1 919046110 VAGFTBLPIQYHHZ-UHFFFAOYSA-N 500.001 5.874 0 20 KKAD Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3nnc(SCc4ccc(Cl)cc4)s3)c12 514382911 XWYVFZPBCFLDJC-KRWDZBQOSA-N 575.141 5.026 0 20 KKAD CCc1cccc[n+]1/C(C(=S)N[C@@H](C)c1ccc(Cl)cc1Cl)=C(/O)c1ccc2c(c1)COC2 726569837 KRCDWCCXGJXTFK-INIZCTEOSA-O 500.471 6.436 0 20 KKAD Cc1cc[n+](/C(C(=S)NC2CCN(Cc3ccccc3)CC2)=C(/O)c2ccc(CC(C)C)cc2)cc1 920395061 RORYOYNTNFYYCE-UHFFFAOYSA-O 500.732 5.946 0 20 KKAD COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@H](F)[C@@H]2OP(N)OCCC#N)(c2ccccc2)c2ccc(OC)cc2)cc1 150657927 NBVGTTDIGQGDOC-OJPVEWHKSA-N 773.759 5.477 0 20 KKAD C[C@@H](c1nnc(SCC(=O)N2CCC(c3nc4ccccc4s3)CC2)n1-c1ccc(Cl)cc1)N(C)C 514385998 AKFCEGWOZDRUGD-KRWDZBQOSA-N 541.146 5.651 0 20 KKAD COc1cccc(F)c1-c1c(Cl)cc2c3c(cnc2c1F)N(C)C(=O)[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN31 2332240662 SXHIWKWOQYQGJF-AUUYWEPGSA-N 559.013 5.633 0 20 KKAD C[C@@H](O[C@H]1O[C@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@H](O)[C@@H]1N=[N+]=[N-])[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C 150340970 BPJMKNVMUZHIFM-IEZYILHNSA-N 672.735 5.519 0 20 KKAD COC(=O)[C@H]1O[C@@H](Oc2ccc(COC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2NC(=O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 202603062 DMGQNZOORDYDEZ-LELKPENRSA-N 913.842 5.250 0 20 KKAD C[C@@H](c1cc(Cl)cc(Cl)c1)N1CCC(COc2cc(F)c(C(=O)NS(C)(=O)=O)cc2C2CC2)CC1 2048536957 SXOAHIZWCZOILH-HNNXBMFYSA-N 543.488 5.551 0 20 KKAD COc1ccc(Cl)cc1-c1nnc(SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccco2)[nH]1 104611251 GAQVDMIZOFZMGS-MRXNPFEDSA-N 500.005 5.258 0 20 KKAD O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)C(=O)N[C@H](c1ccccc1)c1cccc(Cl)c1 518119480 GSMMRYOPVHDWMT-RUZDIDTESA-N 500.002 5.169 0 20 KKAD Cc1ccc(S(=O)(=O)n2nc(C3CCN(C(=O)OC(C)(C)C)CC3)c(-c3ccncn3)c2-c2ccc(Cl)cc2)cc1 137527329 KHMKRZKFLQIBAW-UHFFFAOYSA-N 594.137 6.320 0 20 KKAD C[C@H](NC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)c1nc2ccccc2n1C(F)F 514393139 OYOKGUOCYFCARV-ZDUSSCGKSA-N 531.412 5.016 0 20 KKAD CN(C)CC(C)(C)CNC(=S)/C(=C(/O)c1cc2ccccc2o1)[n+]1ccc(Cc2ccccc2)cc1 727159439 JKSWYUVNTONINW-UHFFFAOYSA-O 500.688 5.700 0 20 KKAD CC[C@H](c1nnc(SCc2csc(N(C(C)=O)c3ccc(C)cc3C)n2)n1-c1ccc(OC)cc1)N(C)C 514375341 NUTIQQHFJGTNCW-XMMPIXPASA-N 550.754 6.339 0 20 KKAD CCc1ccc(N(C(C)=O)c2nc(CSc3nnc(CN4CCCCC4)n3Cc3ccccc3)cs2)cc1 514375996 YZLCLOFITKHLNP-UHFFFAOYSA-N 546.766 6.308 0 20 KKAD CC(C)OCc1ccc(C(=O)N(CCC2=CCCCC2)c2c(O)nc(=O)n(Cc3ccccc3)c2N)cc1 514298573 ASBGXXZKBQBMCV-UHFFFAOYSA-N 516.642 5.042 0 20 KKAD CN(C)c1cc[n+](/C(C(=O)c2cc3ccccc3o2)=C(/S)Nc2ccc(OC(F)(F)F)cc2)cc1 27288827 GPQUPDFNXUMQBE-UHFFFAOYSA-O 500.522 5.736 0 20 KKAD Cc1nn(-c2ccc(F)cc2)c2nc(Cc3ccccc3)nc(N3CCN(C(=O)c4cccc5ccccc45)CC3)c12 103277934 VXISUKCRLUXXAP-UHFFFAOYSA-N 556.645 5.969 0 20 KKAD CCn1cc(-c2ccnc3c2cc(-c2cccc(CN(C)C)c2)n3S(=O)(=O)c2ccccc2)c(-c2ccc(N)cc2)n1 214468408 CRJHSDWGQVXDAO-UHFFFAOYSA-N 576.726 6.135 0 20 KKAD COCCn1c(COc2ccccc2-c2ccccc2)nnc1SCC(=O)c1cnc(N2CCCCC2)s1 514389174 BDIROYWRYAAQFL-UHFFFAOYSA-N 549.722 5.592 0 20 KKAD CC(C)(C)OC(=O)N[C@@H](CC(=O)NCCNC(=O)C[C@@H](Cc1cc(F)c(F)cc1F)NC(=O)OC(C)(C)C)Cc1cc(F)c(F)cc1F 2048532225 PLVNTRPPFDLXJX-WOJBJXKFSA-N 690.682 5.106 0 20 KKAD COc1cccc(NCc2nnc(SCC(=O)Nc3cc(Cl)ccc3F)n2C2CCCCC2)c1 514301300 YKHLHYMJHLGZDS-UHFFFAOYSA-N 504.031 5.927 0 20 KKAD COc1ccc(-c2nnc(SC[C@H](O)CO[C@H](C)c3ccc(Cl)cc3)n2C[C@@H]2CCCO2)cc1 514379094 LKXQJJSYDTZHLT-OAOOKAIFSA-N 504.052 5.017 0 20 KKAD CCCc1cc[n+](/C(C(=S)Nc2cc(OC)ccc2OC)=C(/O)c2ccc(OC)c(Cl)c2)cc1 726566910 CDULQBWZXRKJTL-UHFFFAOYSA-O 500.040 5.929 0 20 KKAD CCCc1cc[n+](/C(C(=S)Nc2ccc(C(C)C)cc2)=C(/O)c2cccc(N3CCCC3=O)c2)cc1 912800097 CPPZBAIOBSGVKO-UHFFFAOYSA-O 500.688 6.500 0 20 KKAD CCCn1c(CCC(=O)N(c2ccccc2)c2nc(C)cs2)nc2cc(S(=O)(=O)N(CC)CC)ccc21 514296948 TZHUJISHCAURHQ-UHFFFAOYSA-N 539.727 5.539 0 20 KKAD CCc1c(/C(O)=C(/C(=S)Nc2ccc3c(c2)OC(F)(F)O3)[n+]2ccc(C)cc2)[nH]c(C)c1C(C)=O 920397897 YVAZOLJSEMIXDT-UHFFFAOYSA-O 500.547 5.329 0 20 KKAD CC(=O)Nc1ccc(C(=O)/C(=C(\S)N[C@@H]2CCCC[C@@H]2C)[n+]2ccc(Cc3ccccc3)cc2)cc1 27485169 FWOVNSOCBGZNBB-KDYSTLNUSA-O 500.688 5.630 0 20 KKAD CC(C)[C@H](C/C=C/C[C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)C(C)C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1 97950287 NFQXETVHDDJGSI-HQSGZKGSSA-N 574.718 6.047 0 20 KKAD Cc1cccc(C(C)C)c1NC(=O)[C@H](C)Sc1nnc(S[C@@H](C)C(=O)Nc2c(C)cccc2C(C)C)s1 514293994 YKQXRHLEMSGECW-PMACEKPBSA-N 556.823 7.640 0 20 KKAD CN(C(=O)c1cccc(C(=O)Nc2cc(-c3nnc4n3CCCCC4)ccc2Cl)c1)c1ccccc1 591665760 KJEMFGDRBLNDRZ-UHFFFAOYSA-N 500.002 5.854 0 20 KKAD COc1ccc(C[C@H](C)NC[C@H](O)c2ccc(O)c(N[C@@H](CN[C@H](C)Cc3ccc(OC)cc3)c3ccc(O)c(NC=O)c3)c2)cc1 212596659 XWHIFWOMBHPOAH-FJRVJHBDSA-N 642.797 5.312 0 20 KKAD CC[C@H](C)[C@H]1CN(c2cccc(C(C)(C)C)c2)C(C2=N[C@@H]([C@H](C)CC)CN2c2cccc(C(C)(C)C)c2)=N1 2382215074 OFZJKFDLHGZAMM-XSHKJCDBSA-N 514.802 8.248 0 20 KKAD CC(=O)N(c1ccc(C)c(C)c1)c1nc(CSc2nnc(-c3cccs3)n2C[C@@H]2CCCO2)cs1 514292854 ORNDPAXQTDLOTI-NRFANRHFSA-N 525.725 6.236 0 20 KKAD Cc1ccc[n+](/C(C(=S)N[C@@H](C)c2ccc(Cl)cc2Cl)=C(/O)c2ccc(CC(C)C)cc2)c1 726569439 HRRWJADBQMRVBN-IBGZPJMESA-O 500.515 7.350 0 20 KKAD O=C(Nc1nc(-c2ccco2)cs1)c1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1Cl 915650004 QTSVLIMREHHVLK-UHFFFAOYSA-N 500.001 5.450 0 20 KKAD COc1cc(/C=C/C(=O)OCCCCO[N+](=O)[O-])ccc1OC(=O)CC[C@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 1857790857 WTAVOESJEWSDJC-SIOQVQMOSA-N 685.855 6.552 0 20 KKAD CCCC[C@@H](CC)COc1cccc(-c2nc3c(Br)ccc(Br)c3nc2-c2cccc(OC[C@H](CC)CCCC)c2)c1 2332240934 CCXZZZBCJAZUCD-CLJLJLNGSA-N 696.568 11.679 0 20 KKAD Brc1ccc(-c2ccc3c(-c4ccc5ccccc5c4)c4ccccc4c(-c4ccc5ccccc5c4)c3c2)cc1 201561383 FNMSUTZTPWHSKI-UHFFFAOYSA-N 585.544 12.063 0 20 KKAD CCc1c(N(CC)C2CCOCC2)cc2oc(CN3CCCCC3)cc2c1C(=O)NCc1c(C)cc(C)nc1O 1857776003 YLZVNQZYAYVUCW-UHFFFAOYSA-N 548.728 5.634 0 20 KKAD Cc1cc(C)cc(C2(c3cc(C)cc(C)c3)O[PH](=O)OC(c3cc(C)cc(C)c3)(c3cc(C)cc(C)c3)[C@H]3OC4(O[C@@H]32)c2ccccc2-c2ccccc24)c1 2048556786 MWLRQCWFTLJLDM-ZYBCLOSLSA-N 746.884 11.444 0 20 KKAD Brc1ccc(I)cc1-c1cc(I)ccc1Br 97972211 SXVVPRKANYYBOS-UHFFFAOYSA-N 563.796 6.088 0 20 KKAD c1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5ccc(-c6ccccc6)s5)cc4)c4ccc(-c5ccc(-c6ccccc6)s5)cc4)cc3)s2)cc1 164616431 UJZRJDHTDMTGAP-UHFFFAOYSA-N 720.000 15.343 0 20 KKAD Cc1nn(-c2ccccc2)c(C)c1NC(=O)[C@@H](C)Sc1nc2ccccc2c(=O)n1CCCOC(C)C 514395197 FHDNWCWQMOYYLO-OAQYLSRUSA-N 519.671 5.133 0 20 KKAD COc1ccc(C(=C(c2ccc(OC)c(OC)c2)c2ccc(OC)c(OC)c2)c2ccc(OC)c(OC)c2)cc1OC 2048532726 JAYDBIRNBCZFDQ-UHFFFAOYSA-N 572.654 6.763 0 20 KKAD COc1cc2sc(C(=O)CCC(=O)O)cc2cc1CCCc1cc2cc(C(=O)CCC(=O)O)sc2cc1OC 2048536954 SSYYPCWAUQMVJQ-UHFFFAOYSA-N 568.669 6.404 0 20 KKAD CCCc1cc[n+](/C(C(=S)NCCc2ccc(Cl)cc2Cl)=C(/O)c2ccc(C)c(C)c2)cc1 726573132 MQRDSPVESDSPNB-UHFFFAOYSA-O 500.515 6.894 0 20 KKAD CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccc(Sc2ccc(O[P@](=O)(CO[C@H](C)Cn3cnc4c(N)ncnc43)N[C@H](C)C(=O)OC(C)C)cc2)cc1 2048529262 DGGWBKQPFJPZSM-MMBWZCMZSA-N 982.999 6.410 0 20 KKAD CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3csc(-c4cccc(OC)c4OC)n3)n2[C@H](C)COC)c1 514375378 OKMMNJKNUUOXGC-LJQANCHMSA-N 617.819 5.616 0 20 KKAD CC(C)[C@H](NC(=O)CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)c1ccc2c(c1)OCCCO2 514390714 ASCBESUBPWIJRI-GJZUVCINSA-N 540.661 5.030 0 20 KKAD COc1ccc([C@H](CNC(=O)c2nc(-n3nc(C)cc3C)ccc2Cl)c2c[nH]c3ccccc23)cc1 614228170 IUMKGPWJILPCNM-QFIPXVFZSA-N 500.002 5.589 0 20 KKAD C[C@H](NC(=S)/C(=C(/O)c1ccc2c(c1)CCCC2)[n+]1cccc(O)c1)c1ccc(Cl)cc1Cl 726571929 ZKONKRAMXWQDQF-INIZCTEOSA-O 500.471 6.427 0 20 KKAD Cc1ccc[n+](/C(C(=S)NC2CCN(Cc3ccccc3)CC2)=C(/O)c2cc(C)c(C)c(C)c2C)c1 920396682 PAJWOXYWJYBNNX-UHFFFAOYSA-O 500.732 5.982 0 20 KKAD CCC(CC)(CN1[C@@H]2CCCC[C@H]2N(CC(CC)(CC)C(c2ccccc2)c2ccccc2)[PH]1=O)C(c1ccccc1)c1ccccc1 2048556836 ZZCDHGSFRJKVCQ-XRSDMRJBSA-N 660.927 11.582 0 20 KKAD O=C(c1ccc(Br)cc1)N1CCC(C(=O)N(C[C@H]2CCCO2)c2nc3ccccc3s2)CC1 514404621 JZONNIRINOVXGD-HXUWFJFHSA-N 528.472 5.123 0 20 KKAD Cc1cc(NC(=O)c2ccccc2Cl)sc1C(=O)Nc1ccc(CN2C(=O)CSC2=O)cc1 748526025 BMDXVJUBIINFPS-UHFFFAOYSA-N 500.001 5.410 0 20 KKAD COc1ccc(-c2cc(-c3ccc(OC)cc3)cc(N3C[C@H](C4CCCCC4)N=C3C3=N[C@@H](C4CCCCC4)CN3c3cc(-c4ccc(OC)cc4)cc(-c4ccc(OC)cc4)c3)c2)cc1 2332241062 CGGPZFNCYXNJEA-JBFSERFOSA-N 879.158 13.424 0 20 KKAD CC(=O)O[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 136319120 YYFLBSFJOGQSRA-DKQOGILZSA-N 582.693 6.247 0 20 KKAD O=C(c1ccc(Br)cc1)N1CCC(C(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)CC1 514383501 FQHOSZZGEQNNAC-IBGZPJMESA-N 512.473 5.317 0 20 KKAD CC(=O)NCc1ccc(C(=O)CSc2nnc(CNc3cccc(C(F)(F)F)c3)n2C2CCCCC2)cc1 514384253 RRUVSTWQYVLTFY-UHFFFAOYSA-N 545.631 6.025 0 20 KKAD CCCCCCc1cc(Br)sc1-c1cc(CCCCCC)c(-c2ccc(C=O)s2)s1 1988609095 BHEQNSDXCBNBQE-UHFFFAOYSA-N 523.627 10.026 0 20 KKAD O=C(c1cc(Cl)ncc1Cl)N1CCC[C@@H](N(Cc2ccccc2)C(=O)c2cc(Cl)cc(Cl)c2)C1 2088595624 PUAWQIQCMZJSRF-HXUWFJFHSA-N 537.274 6.642 0 20 KKAD COc1ccc(NC(=O)[C@@H](OC(=O)CSc2ncnc3sccc23)c2ccccc2)cc1Cl 9718906 UEUVWOHDZBAXLB-FQEVSTJZSA-N 500.001 5.369 0 20 KKAD O=C1S[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1 261507335 HNDFNUJGHMMRMV-VBWFMVIDSA-N 554.708 6.601 0 20 KKAD O/C(=C(/C(=S)NC1CCOCC1)[n+]1ccc(Cc2ccccc2)cc1)c1ccc(Cl)cc1Cl 727814475 WIMPPJQFGDOEQD-UHFFFAOYSA-O 500.471 5.852 0 20 KKAD Cc1cc[n+](/C(C(O)=c2ccc3c(c2)CCC(=O)N=3)=C(/S)Nc2c(C(C)C)cccc2C(C)C)cc1 917609314 TVLQQYOYLKWTKS-UHFFFAOYSA-O 500.688 5.156 0 20 KKAD CC1(C)c2ccccc2-c2ccc(N(c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)c3ccccc3-c3ccccc3)cc21 164808079 RPRCVCFYQHSPED-UHFFFAOYSA-N 675.875 13.473 0 20 KKAD CC(C)c1nc(N(C)S(C)(=O)=O)nc2c1C[C@H]([C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1)c1cc(F)ccc1-2 504132464 WTEMHPKEZJIRCK-JZWVFAODSA-N 577.719 5.084 0 20 KKAD in-vitro O=C(C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)Nc1ccc(-c2nnc3n2CCCC3)cc1 518231649 AZFJMYDFZRSTCB-XMMPIXPASA-N 500.002 5.435 0 20 KKAD O=C(Nc1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1)c1cccc(OCc2cscn2)c1 16200689 SXIJWQHJLBQCSH-UHFFFAOYSA-N 500.001 5.429 0 20 KKAD COc1cc(-c2nnc(SCc3nc(O)c4c(C)c(C)sc4n3)n2C2CCCCC2)cc(OC)c1OC 514294449 ZXXMFZRRBHPHPA-UHFFFAOYSA-N 541.699 6.096 0 20 KKAD COCCN(CC(=O)Nc1c(C)cccc1C)C(=O)CSc1nnc(CNc2cccc(OC)c2)n1C1CCCCC1 514300259 MNSWVLSMXGYAQG-UHFFFAOYSA-N 594.782 5.227 0 20 KKAD CN1CCC[C@H]1Cc1cn([C@@H](CS(=O)(=O)c2ccccc2)c2ccc3[nH]cc(C[C@H]4CCCN4C)c3c2)c2ccc(/C=C/S(=O)(=O)c3ccccc3)cc12 685939186 QXOYOMFGGCWSJP-KQQYZOOHSA-N 761.026 7.904 0 20 KKAD CCC(CC)c1cc[n+](/C(C(=S)NCCc2ccc(Cl)cc2Cl)=C(/O)c2ccccc2)cc1 726572575 CEQSYPPRKFCNLF-UHFFFAOYSA-O 500.515 7.228 0 20 KKAD COc1cc(P(C(C)C)C(C)C)c(-c2c(P(C(C)C)C(C)C)cc(OC)nc2OC)c(OC)n1 1988187887 BGNMDLSIKRETTP-UHFFFAOYSA-N 508.580 6.026 0 20 KKAD c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(-c7ccccc7)cc6)s5)s4)s3)cc2)cc1 100212877 ADQTZWZDPZWFPP-UHFFFAOYSA-N 552.789 11.873 0 20 KKAD CCc1cccc[n+]1/C(C(=S)Nc1ccc(Cl)c(Cl)c1)=C(/O)c1sc2ccccc2c1C 912791171 IHSQBIJGUBTSMS-UHFFFAOYSA-O 500.496 7.690 0 20 KKAD CCOC(=O)CCCN1c2cc3c(cc2[C@@H](C)CC1(C)C)[C@@]1(OC(=O)c2ccccc21)c1ccc(Oc2cc(Cl)c(O)c(Cl)c2)cc1O3 1857523807 LUSCIMHITFMNOM-SEYIBYQZSA-N 688.604 9.495 0 20 KKAD CCOP(=O)(OCC)[C@](CO)(COC)OC[C@H]1O[C@@H](n2ncc3c(N(C(=O)OC(C)(C)C)C4CCCC4)nc(Cl)nc32)[C@@H]2OC(C)(C)O[C@H]12 2048528767 SVJHDTLAGWSRKV-XBGIRIFCSA-N 734.184 5.199 0 20 KKAD c1cc(-c2ccc(Oc3ccc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)cc3)cc2)cc(-n2c3ccccc3c3ccccc32)c1 2332240997 PUMBYCIOZWSYPD-UHFFFAOYSA-N 652.797 13.007 0 20 KKAD c1ccc2cc(-c3cc(-c4ccc5ccccc5c4)cc(N4C[C@H](C5CCCCC5)N=C4C4=N[C@@H](C5CCCCC5)CN4c4cc(-c5ccc6ccccc6c5)cc(-c5ccc6ccccc6c5)c4)c3)ccc2c1 2332241054 BJTDNNJMTZKJSG-OQFFVEAFSA-N 959.294 18.002 0 20 KKAD CCN1CCN(c2ccc(NC(=O)c3ccccc3SCC(=O)N(C)C3CCCCC3)c(C)c2)CC1 514294229 YDHJVBGUNSDEIL-UHFFFAOYSA-N 508.732 5.272 0 20 KKAD CN(C)c1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc(N(C)C)cc5)cc4)cc(-c4ccc(-c5ccc(N(C)C)cc5)cc4)c3)cc2)cc1 2048532755 MZMVUKKBXHHQSB-UHFFFAOYSA-N 663.909 11.887 0 20 KKAD CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3nc(O)c4c5c(sc4n3)CCCC5)n2[C@H](C)COC)c1 514290841 AOBAGYLCLYBGSC-QGZVFWFLSA-N 602.808 5.064 0 20 KKAD CC(=O)OC[C@@H]1O[C@H](c2cccc(Cc3ccc(-c4ccc(F)cc4)s3)c2C)[C@@H](CC(=O)O)[C@H](CC(=O)O)[C@H]1CC(=O)O 2048529312 SJTRYQODUCEKDI-TXWRJTBQSA-N 612.672 5.729 0 20 KKAD CCOCc1cc([C@H](CNCCCCCCOCCOCc2c(Cl)cccc2Cl)OCC)ccc1O 221764564 UNAMUGPBNBKELF-NDEPHWFRSA-N 542.544 6.697 0 20 KKAD COc1ccc(-c2nnc(SC[C@H](O)CO[C@@H](C)c3ccc(Cl)cc3)n2C[C@@H]2CCCO2)cc1 514379093 LKXQJJSYDTZHLT-LXBDKUERSA-N 504.052 5.017 0 20 KKAD CCc1ccccc1N(C(C)=O)c1nc(CSc2nnc(N3CCCCC3)n2Cc2ccco2)cs1 514396024 ZPXQDOOVBCEGKN-UHFFFAOYSA-N 522.700 5.906 0 20 KKAD CCOc1cc(-c2nnc(S[C@H](C)C(=O)Nc3cc(NC(C)=O)ccc3OC)o2)cc(OCC)c1OCC 514405092 OTBGWCMXJAKKQL-OAHLLOKOSA-N 544.630 5.019 0 20 KKAD CC1(C)OC[C@@H](C(=O)O)N1C(=O)[C@@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 1615525896 FPGMGQRBDQAVPQ-RGULYWFUSA-N 737.853 6.830 0 20 KKAD FC(F)(F)c1ccc(N2c3ccccc3N(c3ccc(C(F)(F)F)cc3)c3nc4ccccc4nc32)cc1 2332241258 ZPZQUULZYNWJNV-UHFFFAOYSA-N 522.452 8.920 0 20 KKAD CCCCn1c(CCC(=O)N2CCC(c3nc4ccccc4s3)CC2)nc2cc(S(=O)(=O)N(C)C)ccc21 514377953 PZOFRTFZVCQTTN-UHFFFAOYSA-N 553.754 5.035 0 20 KKAD CC(=O)N(c1nc(CSc2nnc(N3CCC(C)CC3)n2C[C@H]2CCCO2)cs1)c1ccccc1F 514393034 LOZWTGVPGQPHDY-HXUWFJFHSA-N 530.695 5.266 0 20 KKAD O=C(CSc1ccccc1C(=O)Nc1ccc(NC(=O)NC[C@H]2CCCO2)cc1)NCC1CCCCC1 514394005 FCWLGRQQOKSWEQ-HSZRJFAPSA-N 524.687 5.028 0 20 KKAD COc1ccc([C@@H]2SC[C@H](C(=O)O)N2C(=O)[C@H](CC(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)c(OC)c1 1615525578 AAUQOBWLVFZAKI-QXIHQKPUSA-N 604.725 5.684 0 20 KKAD COc1cc(C(c2ccccc2)c2ccccc2)c(N2C=CN(c3c(C(c4ccccc4)c4ccccc4)cc(OC)cc3C(c3ccccc3)c3ccccc3)C2)c(C(c2ccccc2)c2ccccc2)c1 1772715346 ZXAPQXJDVGQYOW-UHFFFAOYSA-N 947.235 16.180 0 20 KKAD O=C(COC(=O)CCc1nnc(-c2ccsc2)o1)Nc1ccccc1Sc1ccc(Cl)cc1 27167800 KRFZRTCTBBLXOT-UHFFFAOYSA-N 500.001 5.717 0 20 KKAD CC(C)[C@@H](NC(=O)CSc1nnc(-c2ccc(OC(F)F)cc2)o1)c1ccc2c(c1)OCCCO2 514386018 ZJDOWXIRAZKIRS-OAQYLSRUSA-N 505.543 5.105 0 20 KKAD CC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(CSc2nnc(NC[C@H]3CCCO3)s2)cs1 514390166 ZVLIZQNMIVTPJQ-MRXNPFEDSA-N 515.608 5.581 0 20 KKAD Cc1ccc(C(O)(c2ccc(C)c(Cc3ccc(-c4ccc(F)cc4)s3)c2)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc1Cc1ccc(-c2ccc(F)cc2)s1 2048529163 MGBAIBKZHWGMMW-LZOSUHKUSA-N 742.906 6.892 0 20 KKAD COc1ccc(C(OC[C@H]2OC[C@@H](n3cc(C)c(NC(=O)c4ccccc4)nc3=O)[C@H](F)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1 150385969 BVXSQOVGJQCWER-NDLNHBFLSA-N 679.745 5.469 0 20 KKAD CC1CCN(c2nnc(SCc3nc(O)c4cc(Br)cc(Br)c4n3)n2C2CC2)CC1 514303628 XKZVLVNTDNJZPD-UHFFFAOYSA-N 554.312 5.315 0 20 KKAD O=C(c1ccc(C(F)(F)F)cc1)N1CCC(C(=O)N(C[C@@H]2CCCO2)c2nc3ccccc3s2)CC1 514404415 GUUWFWPYBCATRB-FQEVSTJZSA-N 517.573 5.380 0 20 KKAD Cc1ccc(O)c[n+]1/C(C(=S)N[C@@H](C)c1ccc(Cl)cc1Cl)=C(/O)c1ccc(Cl)s1 726570281 KFXKQRLKWBJUGV-LBPRGKRZSA-O 500.880 6.572 0 20 KKAD CCO/C(O)=C1/N=C(C)C(/C(O)=C(/C(=S)Nc2ccc3ccccc3c2)[n+]2ccccc2CC)=C1C 917610925 ZKRJWFJFIYHAFR-UHFFFAOYSA-O 500.644 6.410 0 20 KKAD CC(C)(C)C(=O)OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C 2048529448 XZLFJEZLYHCLFG-GSAWLEMGSA-N 787.387 8.001 0 20 KKAD CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC(=O)NCCOCCO)CC[C@]4(C)[C@H]3CC[C@@]21C 2382215064 IIUYNQGLRDQMJM-FWJKXKDPSA-N 573.859 6.845 0 20 KKAD O=C(CSc1nnc(-c2ccc(F)cc2)n1-c1ccc(F)cc1)N1CCC[C@H](c2nnc3n2CCCCC3)C1 514402261 MXQBWIYZZRRTQP-FQEVSTJZSA-N 549.651 5.029 0 20 KKAD CC(=O)NCCc1ccc(C(=O)/C(=C(/S)Nc2cc(C)ccc2C)[n+]2ccc3c(c2)CCCC3)cc1 27178078 JTYXAXIGTIZGIH-UHFFFAOYSA-O 500.688 5.199 0 20 KKAD O=C(CCCC(=O)NCc1cccc(-c2ccc([C@@H]3O[C@@H](CN4CCN(c5ccc([N+](=O)[O-])cc5)CC4)C[C@H](c4ccc(CO)cc4)O3)cc2)c1)NO 150634958 ISHRPSHKEZYGSX-ODKXYEIMSA-N 723.827 5.414 0 20 KKAD COC(=O)c1ccc(-c2csc(NC(=O)Cc3csc(COc4ccc(Cl)cc4)n3)n2)cc1 611971728 WQXSCUQDGJNTSF-UHFFFAOYSA-N 500.001 5.467 0 20 KKAD O=C(Nc1ccc(OCc2cccnc2)cc1)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 728552585 IRULHPLICQWRPS-UHFFFAOYSA-N 500.001 5.429 0 20 KKAD O=C1C[C@@H](c2ccc(O)c(Oc3ccc([C@H]4CC(=O)c5c(O)cc(O)cc5O4)cc3)c2)Oc2cc(O)cc(O)c21 44404213 XEODGBSMXJKQNI-RPBOFIJWSA-N 542.496 5.420 0 20 KKAD biogenic O=C(Cc1ccc(NS(=O)(=O)c2cccs2)cc1)Nc1ccc(Oc2ccncc2)c(Cl)c1 504747299 YRSNAMDCSHCEBV-UHFFFAOYSA-N 500.001 5.571 0 20 KKAD Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3ncc(Cc4cc(Cl)ccc4Cl)s3)c12 514385031 XLCCHZHGAKAHMJ-QGZVFWFLSA-N 576.531 5.583 0 20 KKAD O=C(CN1CCN(CCC(=O)Nc2c(Cl)cccc2Cl)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1 514392323 UXPUBVYZCQLUOA-UHFFFAOYSA-N 537.797 5.251 0 20 KKAD COc1ccc(/C(O)=C(/C(=S)Nc2c(Cl)ccc(C)c2Cl)[n+]2ccc3c(c2)CCCC3)cc1 728558451 LAXANJWXIGMZIF-UHFFFAOYSA-O 500.471 6.800 0 20 KKAD CC(C)(C)OC(=O)N1C[C@@]2(C(=O)O)CN(C(=O)OCC3c4ccccc4-c4ccccc43)C[C@@]2(c2ccccc2)C1 953089939 JOFBNROICOCKKZ-JHOUSYSJSA-N 554.643 5.511 0 20 KKAD CC(C)(C)[S@](=O)N[C@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1P(C1CCCCC1)C1CCCCC1 2080758585 DNVSIVSEGAUABC-PWOCEFKDSA-N 619.696 9.638 0 20 KKAD COc1cccc(NCc2nnc(SCc3nnc(-c4ccc(Cl)cc4)o3)n2C2CCCCC2)c1 514300213 LSGFEXDHJPCWSK-UHFFFAOYSA-N 511.051 6.400 0 20 KKAD C[C@H]1C[C@@H](C)CN(c2nnc(S[C@H](C)C(=O)Nc3ncc(Cl)cc3Cl)n2Cc2ccco2)C1 514393668 ITPADBUPBCVGMF-QLFBSQMISA-N 509.463 5.223 0 20 KKAD CC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(CSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)n2C2CCCC2)cs1 514293140 SJGHZAIVTFHYPH-UHFFFAOYSA-N 692.811 6.533 0 20 KKAD Nc1c(-c2ccc(C(=O)O)cc2)cc(Oc2cc(-c3ccc(C(=O)O)cc3)c(N)c(-c3ccc(C(=O)O)cc3)c2)cc1-c1ccc(C(=O)O)cc1 2048532840 VRZFKQHVOMSAGB-UHFFFAOYSA-N 680.669 8.104 0 20 KKAD c1ccc2c3c([nH]c2c1)Cc1c([nH]c2ccccc12)Cc1c([nH]c2ccccc12)Cc1c([nH]c2ccccc12)C3 36455407 GFMFKAGRKAFRON-UHFFFAOYSA-N 516.648 8.288 0 20 KKAD CC(=O)NCCCc1ccc(-c2csc(NC(=O)c3cc(C4CC4)nc4c3cnn4C(C)C)n2)cc1 514384275 MLHPCRMFAVAOOU-UHFFFAOYSA-N 502.644 5.334 0 20 KKAD COc1ccc(NC(=O)/C=C\c2nc3ccccc3s2)cc1S(=O)(=O)Nc1ccc(Cl)cc1 913485086 HNWMCEZKTABFMZ-SEYXRHQNSA-N 500.001 5.411 0 20 KKAD CC(C)P(c1ccc2c(c1-c1c(P(C(C)C)C(C)C)ccc3c1OC(C)(C)O3)OC(C)(C)O2)C(C)C 1988187892 CXCXGJITZSZQOI-UHFFFAOYSA-N 530.626 8.216 0 20 KKAD C=CC(=O)N1CC2(CC(n3nc(-c4ccc5c(cnn5C)c4)c(-c4c(Cl)c(C)cc5n[nH]cc45)c3C)C2)C1 2090608656 AZUYLZMQTIKGSC-UHFFFAOYSA-N 526.044 5.600 0 20 KKAD O=C(CSc1nnc(-c2cccc(Cl)c2)o1)N(Cc1cccs1)c1ccc2c(c1)OCCO2 21548544 JWBJUJQKRQRTFR-UHFFFAOYSA-N 500.001 5.548 0 20 KKAD CCN1/C(=C/C=C/C=C/C=C/C2=[N+](CC)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21 199960383 PNMKUVPOXYILJD-UHFFFAOYSA-O 597.779 5.946 0 20 KKAD CC(=O)N(c1nc(CSc2nnc(CN3CCCCC3)n2-c2ccc(OC(F)F)cc2)cs1)c1ccc(C)cc1C 514293250 SRQBNGZGEKQQSL-UHFFFAOYSA-N 598.745 6.905 0 20 KKAD CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@H](C)C(=O)c3ccc(NC(=O)C(C)(C)C)cc3)o2)c1 514381512 HSPVACJHDCBROQ-QGZVFWFLSA-N 544.699 5.115 0 20 KKAD CCc1cc[n+](/C(C(=S)N[C@@H](C)c2ccc(Cl)cc2Cl)=C(/O)c2ccc3c(c2)COC3)cc1 726570456 PKCKOBDOYKPZTJ-INIZCTEOSA-O 500.471 6.436 0 20 KKAD Cc1ccc[n+](/C(C(=S)N[C@H](C)c2ccc(Cl)cc2Cl)=C(/O)c2ccc(C(C)(C)C)cc2)c1 726571177 SCGKLHQMIBULHO-GOSISDBHSA-O 500.515 7.449 0 20 KKAD CC(C)(C)OC(=O)N1C[C@@]2(C(=O)O)CN(C(=O)OCC3c4ccccc4-c4ccccc43)C[C@]2(c2ccccc2)C1 953089938 JOFBNROICOCKKZ-CZNDPXEESA-N 554.643 5.511 0 20 KKAD O=S(=O)(c1cccnc1)n1cc(CNCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)cc1-c1ccccc1F 2048528824 FFNODJJJWNLQNC-UHFFFAOYSA-N 645.713 5.456 0 20 KKAD CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)OC(C)(C)C 220154042 XKQUPBJUBPAMDO-VWLOTQADSA-N 555.797 7.261 0 20 KKAD Cc1ccc(NC(=S)/C(=C(/O)c2cccc(N3CCCC3=O)c2)[n+]2ccc(C(C)(C)C)cc2)cc1C 912792255 XSOVQBSNSFFBBH-UHFFFAOYSA-O 500.688 6.339 0 20 KKAD CC(C)(C)C(=O)OC[C@@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)c1ccc(Cl)c(Cc2ccc(O[C@H]3CCOC3)cc2)c1 2048529468 ZJSPAHBXCIRJRP-GUHFCFSESA-N 973.638 10.150 0 20 KKAD O=C(O)c1cc(C(=O)O)cc(-c2ccc(-c3ccc(-c4cc(C(=O)O)cc(C(=O)O)c4)c4ccccc34)c3ccccc23)c1 2048532854 YWNLINVYWGCFIJ-UHFFFAOYSA-N 582.564 7.787 0 20 KKAD O=C(Cc1csc(-c2ccccc2)n1)Nc1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1O 45949381 SCFNZVVMHCVCEO-UHFFFAOYSA-N 500.001 5.151 0 20 KKAD COCCCn1c(C)cc(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C[C@H]2CCCO2)c1C 514291394 FQCDMPWAJMVSHA-HXUWFJFHSA-N 507.660 5.035 0 20 KKAD c1ccc(C[C@H]2COC(C(Cc3ccccc3)(Cc3ccccc3)C3=N[C@H](Cc4ccccc4)CO3)=N2)cc1 1857791595 XNXKGPGJFXJNKF-MEKGRNQZSA-N 514.669 6.538 0 20 KKAD CC1(C)c2ccccc2N(c2cc(-c3cc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccccc4)n3)cc(N3c4ccccc4C(C)(C)c4ccccc43)c2)c2ccccc21 2332240515 WRYLWWIBKYOEDI-UHFFFAOYSA-N 799.034 15.363 0 20 KKAD O[C@@H](CNCCOc1ccccc1OCCNC[C@@H](O)COc1cccc2[nH]c3ccccc3c12)COc1cccc2[nH]c3ccccc3c12 77285401 ROANAWWLGXNTOE-HNRBIFIRSA-N 674.798 5.772 0 20 KKAD in-vitro C[C@H](Sc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1)C(=O)Nc1ccccc1OC(F)F 514388030 LZZYZWGHDKIRBR-INIZCTEOSA-N 505.566 5.113 0 20 KKAD C[C@@H](NC(=O)CSc1nnc(CN2CCCC2)n1Cc1ccccc1)c1ccc(Cl)cc1Cl 514375635 UCSVCBINLMQLMF-QGZVFWFLSA-N 504.487 5.199 0 20 KKAD O=C(OC[C@H]1O[C@H](OP(=O)(Oc2ccccc2)Oc2ccccc2)C(F)(F)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 725326851 APCRESZZZPSIRS-YCVRVPNXSA-N 610.502 6.712 0 20 KKAD c1ccc(N(c2ccccc2)c2ccc(-c3cnc4c(ccc5cc(-c6ccc(N(c7ccccc7)c7ccccc7)cc6)cnc54)c3)cc2)cc1 161485066 WURPXEQPPXFCIE-UHFFFAOYSA-N 666.828 13.057 0 20 KKAD CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(O)(c1ccc(C)c(Cc2ccc(-c3ccc(F)cc3)s2)c1)c1ccc(C)c(Cc2ccc(-c3ccc(F)cc3)s2)c1 2048529103 ICNLKAYIAOMELA-FAZFCGTQSA-N 953.091 9.746 0 20 KKAD Cc1ccc(O)c[n+]1/C(C(=S)N[C@H](C)c1ccc(Cl)cc1Cl)=C(/O)c1cc2ccccc2o1 726571936 ZKQNWAMYVUTABL-OAHLLOKOSA-O 500.427 6.603 0 20 KKAD O=C(/C(=C(\S)Nc1ccccc1Cl)[n+]1ccc2c(c1)CCCC2)c1ccc(Br)cc1 24076456 HEIHFMUKORCTJU-UHFFFAOYSA-O 500.869 6.320 0 20 KKAD Cc1cc(C(=O)N(C)Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)ccc1N1CCNC1=O 108787300 IBKKWCONQHGQBH-UHFFFAOYSA-N 500.002 5.303 0 20 KKAD C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(O)cc2)cs1)C1CCCCC1)N(C)C(=O)OC(C)(C)C 1848349988 ODTTWSLMTLBNIN-LQGLAIQGSA-N 598.766 5.064 0 20 KKAD Cc1sc2nc(CS[C@H](C)C(=O)Nc3sc(-c4ccccc4)c(C)c3C(=O)N3CCOCC3)nc(O)c2c1C 514377818 KTLVSQBNYUHQEO-GOSISDBHSA-N 582.773 5.783 0 20 KKAD COc1ccc(-c2nnc(SC[C@H](O)CO[C@@H](C)c3ccc(Cl)cc3)n2C[C@H]2CCCO2)cc1 514379092 LKXQJJSYDTZHLT-AMHTUMDSSA-N 504.052 5.017 0 20 KKAD CCN(CC)C(=O)CSc1nnc(SC[C@H](O)CO[C@@H](c2ccccc2)c2ccc(C)cc2)s1 514386750 AOFRVDJASRLJHF-GGAORHGYSA-N 517.742 5.066 0 20 KKAD O=C(Nc1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1)c1ccccc1OCc1cscn1 675960931 AYCDJQRZOVVWAN-UHFFFAOYSA-N 500.001 5.429 0 20 KKAD CCOCCCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3c(C(C)C)cccc3C(C)C)nnc12 514290816 CBMYPWPHBPZJJI-UHFFFAOYSA-N 521.687 5.448 0 20 KKAD CCOC(=O)C1CCN(C(=O)[C@H](C)Sc2nnc(COc3ccc(CC)cc3)n2[C@H](C)c2ccccc2)CC1 514293309 SXRBANMEKNHFRE-YADHBBJMSA-N 550.725 5.311 0 20 KKAD C[C@@H](c1nnc(SCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)n1-c1ccc(Cl)cc1)N(C)C 514299823 JGHIPSNHCGQIMC-AVRDEDQJSA-N 542.105 5.160 0 20 KKAD CCCc1cc[n+](/C(C(=S)N[C@@H](C)c2ccc(Cl)cc2Cl)=C(/O)c2ccc(C)c(C)c2)cc1 726570356 NIZYYLUENIBPKO-IBGZPJMESA-O 500.515 7.412 0 20 KKAD CCC(CC)c1cc[n+](/C(C(=S)Nc2ccc3c(c2)OC(F)(F)O3)=C(/O)c2cc(C)[nH]c2C)cc1 920397826 WXWGTLXKWFRJAX-UHFFFAOYSA-O 500.591 6.467 0 20 KKAD CCC(CC)c1cc[n+](/C(C(=O)c2ccc(N3CCCC3=O)cc2)=C(/S)NCc2ccccc2)cc1 27198242 RPUXLPXGPSZPIU-UHFFFAOYSA-O 500.688 5.733 0 20 KKAD CC(C)[C@H](NC(=O)N(C)Cc1csc(C(C)(C)O)n1)C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1 72131413 CLEDZMPJHBBTNZ-QJANCWQKSA-N 736.961 5.009 0 20 KKAD world CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)s1 514295667 MEABGVJNYUVKBU-UHFFFAOYSA-N 571.721 5.154 0 20 KKAD Cc1sc(NC(=O)c2cc(C3CC3)nc3c2c(C)nn3[C@@H]2CCS(=O)(=O)C2)nc1-c1cccc(Cl)c1 514299888 KCRPOOQAYDGCDS-GOSISDBHSA-N 542.086 5.314 0 20 KKAD COc1cc(-c2nnc(SCC(=O)c3ccc(CNC(C)=O)cc3)n2C2CCCCC2)cc(OC)c1OC 514300246 MSAXXZXAXYVYCH-UHFFFAOYSA-N 538.670 5.087 0 20 KKAD CC(=O)N(c1nc(CSc2nnc(N3CCCCC3)n2Cc2ccco2)cs1)c1c(C)cc(C)cc1C 514393387 YYFCSPUATAICOK-UHFFFAOYSA-N 536.727 6.268 0 20 KKAD CC(=O)Nc1cccc(NC(=O)[C@H](Sc2nnc(CN3CCCCC3)n2Cc2ccccc2)C(C)C)c1 514404309 BLRMVDMFIHAFEL-AREMUKBSSA-N 520.703 5.026 0 20 KKAD Cc1c(-c2cc(C(=O)O)cc(C(=O)O)c2)c(C)c(-c2c(C)c(-c3cc(C(=O)O)cc(C(=O)O)c3)c(C)c(-c3cc(C(=O)O)cc(C(=O)O)c3)c2C)c(C)c1-c1cc(C(=O)O)cc(C(=O)O)c1 2048532848 XTUUEPANNFNEPM-UHFFFAOYSA-N 894.838 9.458 0 20 KKAD O=[P@@]1(O)Oc2ccc3ccccc3c2-c2c(c(COCc3cc4ccccc4c4c3O[P@](=O)(O)Oc3ccc5ccccc5c3-4)cc3ccccc23)O1 197536592 FVMLXKFHVBJCIC-UHFFFAOYSA-N 738.625 11.093 0 20 KKAD CCc1ccccc1N/C(S)=C(/C(O)=c1ccc2c(c1)CCC(=O)N=2)[n+]1ccc(C(CC)CC)cc1 912832019 CQMUDLYCHCTOMM-UHFFFAOYSA-O 500.688 5.067 0 20 KKAD C[N+](C)=c1ccn(/C(C(=S)Nc2cccc(C(F)(F)F)c2)=C(/O)c2ccc(C(C)(C)C)cc2)cc1 916203130 XMEGKIDIHRNVIH-UHFFFAOYSA-O 500.610 6.160 0 20 KKAD CC(C)N(Cc1nnc(-c2ccccc2Cl)o1)C(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 514299612 HJTXRIQEDYOJTQ-UHFFFAOYSA-N 507.944 5.457 0 20 KKAD COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)C1CCN(c3ncc(C(F)(F)F)cc3Cl)CC1)CC2 514377105 LQCLIBMPYKEVIC-XMMPIXPASA-N 566.045 6.223 0 20 KKAD CCCc1cc[n+](/C(C(=S)NC2CCN(Cc3ccccc3)CC2)=C(/O)c2ccc(CC)cc2)cc1 920396403 JSMPFHTYEJZCPD-UHFFFAOYSA-O 500.732 5.954 0 20 KKAD C[C@@H](OC(=O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)[C@H](NC(=O)OC(C)(C)C)C(=O)O 137398180 BOXLGVQSIUZTTI-ANFLZCCJSA-N 588.657 5.046 0 20 KKAD O=C(CSc1nnc(-c2cccs2)n1C1CC1)Nc1ccc(Cl)cc1NC(=O)c1ccco1 482964854 QSXPMDWYFREXCE-UHFFFAOYSA-N 500.005 5.571 0 20 KKAD CCOC(=O)c1sc2[nH]c([C@@H](C)Sc3nnc(S[C@H](C)c4nc(=O)c5c(C)c(C(=O)OCC)sc5[nH]4)s3)nc(=O)c2c1C 514374328 AGFLOMBVWFOOOB-VXGBXAGGSA-N 678.865 5.811 0 20 KKAD Ic1ccc2c(c1)C1(c3cc(I)ccc3-2)c2cc(I)ccc2-c2ccc(I)cc21 161650802 CZBGMYRHQUHNFB-UHFFFAOYSA-N 819.987 8.449 0 20 KKAD CCCCN(C(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1Cc1ccco1)c1c(O)nc(=O)n(CC(C)C)c1N 514292612 OEMHWQDQFRFVCB-UHFFFAOYSA-N 620.563 5.319 0 20 KKAD CCc1sc(-c2nnc(CSc3nnc(-c4cccc(S(=O)(=O)N(CC)CC)c4)n3[C@@H](C)COC)o2)cc1C 514382042 ZSCAQUHMVBBDQI-SFHVURJKSA-N 590.797 5.458 0 20 KKAD c1ccc(-c2cccc(-c3cc(-c4cccc(-c5ccnc(-c6cccc(-c7ccccn7)n6)c5)c4)ccn3)n2)nc1 100074339 WITAFPXAWUERKF-UHFFFAOYSA-N 540.630 8.059 0 20 KKAD O=C(N[C@@H](Cc1ccc(Cl)cc1)C(=O)OCc1ccccc1)OCC1c2ccccc2-c2ccccc21 149834576 MCHBAMVOEDKPEO-LJAQVGFWSA-N 512.005 6.533 0 20 KKAD COCCCn1c(S[C@H](C)C(=O)N(C)Cc2ccc3cc(OC)ccc3c2)nnc1-c1ccc(OC)c(OC)c1 514395550 MXGIGHNEVAJZAI-HXUWFJFHSA-N 564.708 5.300 0 20 KKAD CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)NCCOCC(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 2332240962 IJFVGABPUUNINK-XJGPRUKRSA-N 531.778 7.224 0 20 KKAD COC(=O)/C(=C/c1ccc2c(c1)OC[C@@H](c1ccc(OCc3ccc(Cl)c(Cl)c3)cc1)O2)NC(=O)OC(C)(C)C 114054606 KSKRPHSHPQTWJK-CJIXEESDSA-N 586.468 7.124 0 20 KKAD O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1)C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1 2048529546 NMHSIKFQDIYZSG-VXKWHMMOSA-N 803.610 7.558 0 20 KKAD Nc1c(-c2cc(C(=O)O)cc(C(=O)O)c2)cc(-c2cc(-c3cc(C(=O)O)cc(C(=O)O)c3)c(N)c(-c3cc(C(=O)O)cc(C(=O)O)c3)c2)cc1-c1cc(C(=O)O)cc(C(=O)O)c1 2048532814 RVAKMLRHVWNDGR-UHFFFAOYSA-N 840.706 6.772 0 20 KKAD CCN(CC)P1OC(c2cc(C)cc(C)c2)(c2cc(C)cc(C)c2)[C@H]2OC(CC)(CC)O[C@@H]2C(c2cc(C)cc(C)c2)(c2cc(C)cc(C)c2)O1 2332241255 YYHRWBGFRRKRSA-COCZKOEFSA-N 707.936 11.257 0 20 KKAD COc1cc2nccc(Oc3ccccc3N(C(=O)C3(C(N)=O)CC3)c3ccc(F)cc3)c2cc1OC 204101763 VBLGQYPXDCFMOH-UHFFFAOYSA-N 501.514 5.114 0 20 KKAD O=C(N[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2Cl)cn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 213681231 SYGADBVEKBWUKO-DIPNUNPCSA-N 654.166 7.911 0 20 KKAD CC[C@@H](C)n1c(SCc2nnc(-c3ccccc3)o2)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 514375645 SXXQCEOTKBWFDV-GOSISDBHSA-N 526.688 5.289 0 20 KKAD COc1ccccc1NC(=O)[C@H](C)Sc1nnc(-c2cc(OC)c(OC)c(OC)c2)n1C1CCCCC1 514404110 ZAWXCAXMCXCWHP-KRWDZBQOSA-N 526.659 5.604 0 20 KKAD CCc1cc[n+](/C(C(=S)NCCc2ccc(Cl)cc2Cl)=C(/O)c2ccc3c(c2)CCO3)cc1 726573164 ONTOZFKNUWWMIU-UHFFFAOYSA-O 500.471 5.822 0 20 KKAD O=[P@]1(NS(=O)(=O)C(F)(F)F)OC2=C(c3c4c(cc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c3O1)CCCC4)[C@@H]1CCCC[C@H]1C=C2c1cc(-c2ccccc2)cc(-c2ccccc2)c1 1988181058 FFWFNZMWPCWHCU-USNCZDILSA-N 946.040 15.471 0 20 KKAD CCOP(=O)(OCC)C(C)(Oc1ccc(OCc2ccccc2)cc1)P(=O)(OCC)OCC 2048537028 WJGGEYUBNONARW-UHFFFAOYSA-N 500.465 6.850 0 20 KKAD OCCOc1ccc2cc(C3(c4ccc5cc(OCCO)ccc5c4)c4ccccc4-c4ccccc43)ccc2c1 139343499 FHZQOYSKWUJKDZ-UHFFFAOYSA-N 538.643 7.098 0 20 KKAD O=C(Nc1ccccc1OCc1cscn1)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 503908126 JJPLROXVRZMQJH-UHFFFAOYSA-N 500.001 5.429 0 20 KKAD COc1cccc(NCc2nnc(SCC(=O)N(CC(C)C)c3c(O)nc(=O)n(Cc4ccccc4)c3N)n2C2CCCCC2)c1 514383556 GPUXAFCUUQTCIE-UHFFFAOYSA-N 646.818 5.078 0 20 KKAD CCCCCCC(CCCCCC)N1C(=O)c2ccc3c4c(ccc(c24)C1=O)[C@H]1C=CC2=C4C1=C3C=C[C@H]4C(=O)N(C(CCCCCC)CCCCCC)C2=O 1525643008 VNMYENPSGNWZJQ-GOOTYSBQSA-N 757.072 12.327 0 20 KKAD CCCCCCC1(CCCCCC)c2cc(Br)ccc2-c2cc3c(cc21)-c1ccc(Br)cc1C3(CCCCCC)CCCCCC 200947559 ZBZIJLWKWKFZSJ-UHFFFAOYSA-N 748.772 15.626 0 20 KKAD CCOC(=O)C1=C(C)/C(=C(O)/C(=C(/S)Nc2ccc3ccccc3c2)[n+]2ccc(CC)cc2)N=C1C 917610451 PILXIADQCOSKAI-UHFFFAOYSA-O 500.644 5.981 0 20 KKAD CC1(C)OC[C@H](C(=O)O)N1C(=O)[C@@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 1615525893 FPGMGQRBDQAVPQ-LJEWAXOPSA-N 737.853 6.830 0 20 KKAD CC(=O)OC[C@@H]1O[C@H](c2ccc(C)c([C@H](OC(C)=O)c3ccc(-c4ccc(F)cc4)s3)c2)[C@@H](CC(=O)O)[C@@H](CC(=O)O)[C@H]1CC(=O)O 2048529198 QBPWZIRWMWGUMS-FEIIQMRWSA-N 670.708 5.791 0 20 KKAD CC(C)(C)OC(=O)N1CCCC[C@@H]1COc1nc2ccccc2nc1OC[C@H]1CCCCN1C(=O)OC(C)(C)C 100111054 DFSXUCNIFDOSRY-FGZHOGPDSA-N 556.704 5.967 0 20 KKAD COc1cccc(NCc2nnc(S[C@@H](C)C(=O)Nc3cc(OC)ccc3OC)n2C2CCCCC2)c1 514385127 ZGROXCQSYPFLJG-SFHVURJKSA-N 525.675 5.541 0 20 KKAD CC(C)Oc1ccc(/C(O)=C(/C(=S)Nc2cccc(Br)c2)[n+]2cccc(CO)c2)cc1 749661017 ZQLQKBQGVZGWBH-UHFFFAOYSA-O 500.438 5.339 0 20 KKAD CC1(C)c2ccccc2N(c2ccc(C(=O)c3ccc(N4c5ccccc5C(C)(C)c5ccccc54)cc3)cc2)c2ccccc21 2332240456 CDEASXIPDPAOGW-UHFFFAOYSA-N 596.774 11.136 0 20 KKAD CC(C)c1cc(C(C)(C)C)cc(C(C)C)c1-c1cc2ccccc2c2c1OP(=O)(O)Oc1c(-c3c(C(C)C)cc(C(C)(C)C)cc3C(C)C)cc3ccccc3c1-2 197973491 HDQMGFGMHAUJQG-UHFFFAOYSA-N 781.030 15.954 0 20 KKAD CC1(C)O[C@H]2[C@H](O1)C(Cc1ccccc1)(Cc1ccccc1)O[PH](=O)OC2(Cc1ccccc1)Cc1ccccc1 2048556772 GUALRYJYLBKIPN-ACHIHNKUSA-N 568.650 7.391 0 20 KKAD CC(C)c1cc(C(C)C)c(-c2cc3ccccc3c3c2OP(=O)(NP(=O)(Oc2ccccc2)Oc2ccccc2)Oc2c(-c4c(C(C)C)cc(C(C)C)cc4C(C)C)cc4ccccc4c2-3)c(C(C)C)c1 2049614529 RTGABIMYHVDRDP-UHFFFAOYSA-N 984.167 19.469 0 20 KKAD CCC(CC)c1cc[n+](/C(C(=O)c2ccc(CNC(C)=O)s2)=C(/S)N[C@@H]2CCCC[C@@H]2C)cc1 27484089 DZYLAHPPAPSGKD-FDDCHVKYSA-O 500.754 5.682 0 20 KKAD c1cc(-n2c3ccccc3c3ccccc32)cc(C2(c3cccc(-n4c5ccccc5c5ccccc54)c3)c3ccccc3-c3ccccc32)c1 219086766 FLXLXHFWNPLEEQ-UHFFFAOYSA-N 648.809 12.244 0 20 KKAD C[C@@H]1OC(C)(C)N(C(=O)[C@@H](Cc2cn(C(=O)OC(C)(C)C)c3ccccc23)NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H]1C(=O)O 301055165 XCLJOQSZEAUSDT-LDWGGMMISA-N 667.759 6.311 0 20 KKAD COc1ccc([C@@H]2SC[C@@H](C(=O)O)N2C(=O)[C@@H](CC(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)c(OC)c1 301319989 AAUQOBWLVFZAKI-XHWIWGEHSA-N 604.725 5.684 0 20 KKAD CC(=O)N(c1ccccc1)c1nc(CSc2nc3sc4c(c3c(=O)n2CCCN(C)C)CCCC4)cs1 514375647 UJVPKNNCAIEUDH-UHFFFAOYSA-N 553.779 5.722 0 20 KKAD O=C(CSc1nnc(N2CCCCC2)n1C[C@H]1CCCO1)N(Cc1ccccc1)c1nc2c(s1)CCCC2 514393097 NPCIMNNTQGZMSY-JOCHJYFZSA-N 552.770 5.108 0 20 KKAD COc1ccccc1NC(=O)Cc1nc(COC(=O)c2csc(-c3ccccc3Cl)n2)cs1 727561087 FNDZLLZLKBKOHF-UHFFFAOYSA-N 500.001 5.467 0 20 KKAD COc1cc2nccc(Oc3ccc(N(C(=O)C4(C(N)=O)CC4)c4ccccc4F)cc3)c2cc1OC 2048532512 XVMBUIXAXDOVBV-UHFFFAOYSA-N 501.514 5.114 0 20 KKAD NC(=O)c1ccc(N2CCCC2)c(NC(=O)Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)c1 22602603 DAXUTLQYWNBQJN-UHFFFAOYSA-N 500.002 5.073 0 20 KKAD Brc1ccc2c(c1)C1(c3ccccc3-2)c2ccc3ccccc3c2Nc2c1ccc1ccccc21 199312592 XNJNWUSFEDTTAU-UHFFFAOYSA-N 510.434 9.176 0 20 KKAD CC[C@@H](c1nnc(S[C@@H](C)C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)n1CCN1CCOCC1)N(C)C 514291506 FVQYULQNSQBJLX-OFVILXPXSA-N 593.823 5.327 0 20 KKAD CC(C)OC(=O)[C@H](C)N[P@@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccc(Sc2ccc(O[P@](=O)(CO[C@H](C)Cn3cnc4c(N)ncnc43)N[C@H](C)C(=O)OC(C)C)cc2)cc1 2048529260 DGGWBKQPFJPZSM-ARDRWCPUSA-N 982.999 6.410 0 20 KKAD CCN1/C(=C/C=C/C=C/C=C/C2=[N+](CC)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21 199991845 WSNGBURCNXLBLQ-UHFFFAOYSA-N 537.771 9.759 0 20 KKAD c1ccc(Oc2ccc([B-](c3ccc(Oc4ccccc4)cc3)(c3ccc(Oc4ccccc4)cc3)c3ccc(Oc4ccccc4)cc3)cc2)cc1 261508624 VJKCDMWUQUSAPV-UHFFFAOYSA-N 687.624 10.233 0 20 KKAD COc1cccc(NCc2nnc(SCC(=O)N(C)Cc3ccc(OC)c(F)c3)n2C2CCCCC2)c1 514383473 FBWLOJJKOSIFBD-UHFFFAOYSA-N 527.666 5.302 0 20 KKAD O=C(O)c1cccc(-c2ccc(N(c3ccc(-c4cccc(C(=O)O)c4)cc3)c3ccc(-c4cccc(C(=O)O)c4)cc3)cc2)c1 2048532595 NZRFGBTVLWWMNE-UHFFFAOYSA-N 605.646 9.252 0 20 KKAD CCC(CC)c1cc[n+](/C(C(=S)N[C@H](C)c2ccccc2)=C(/O)c2ccc(Cl)c(Cl)c2)cc1 917613245 QLIRJSYICYPWGI-GOSISDBHSA-O 500.515 7.747 0 20 KKAD CCC(CC)c1cc[n+](/C(C(=O)c2ccc(CNC(C)=O)s2)=C(/S)N[C@@H]2CCCC[C@H]2C)cc1 27484093 DZYLAHPPAPSGKD-WZONZLPQSA-O 500.754 5.682 0 20 KKAD CCOc1cc(-c2nnc(SCC(=O)N3CCSc4ccccc43)o2)cc(OCC)c1OCC 514290880 AVIYFEUVHSYEAX-UHFFFAOYSA-N 501.630 5.164 0 20 KKAD O=C(C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)Nc1ccc(-c2nnc3n2CCCC3)cc1 518231644 AZFJMYDFZRSTCB-DEOSSOPVSA-N 500.002 5.435 0 20 KKAD c1ccc([C@@H]2OC([C@@H]3CCCC[C@H]3C3=N[C@H](c4ccccc4)[C@H](c4ccccc4)O3)=N[C@@H]2c2ccccc2)cc1 1988188073 QDPHCRFFISYKCC-FCJVTMLMSA-N 526.680 8.615 0 20 KKAD CCCC[C@@H](c1ccc(-c2ccc(F)cc2)s1)c1cc([C@@H]2O[C@@H](COC(C)=O)[C@H](CC(=O)O)[C@H](CC(=O)O)[C@@H]2CC(=O)O)ccc1C 2048529099 HYVBRTAHAMNDJZ-AIICJDBRSA-N 668.780 7.460 0 20 KKAD CCOc1cc(-c2nnc(S[C@H](C)C(=O)Nc3cc(Cl)ccc3OC)o2)cc(OCC)c1OCC 514291006 CJNVRAGDFSRPJH-CQSZACIVSA-N 522.023 5.714 0 20 KKAD Cc1c(-n2c(SCC(=O)N[C@H]3CCCC[C@@H]3C)nnc2-c2ccccc2Cl)c(=O)n(-c2ccccc2)n1C 514301735 DCKDKXORUMINBL-MBSDFSHPSA-N 551.116 5.173 0 20 KKAD CC[C@@H](c1nnc(SCc2csc(N(C(C)=O)c3ccc(C)cc3C)n2)n1-c1ccc(OC)cc1)N(C)C 514375339 NUTIQQHFJGTNCW-DEOSSOPVSA-N 550.754 6.339 0 20 KKAD C[C@@H](NC(=S)/C(=C(/O)c1cccc(Br)c1)[n+]1ccc2c(c1)CCCC2)c1cccs1 726581861 XJSMUDAOQLZUBW-MRXNPFEDSA-O 500.507 6.239 0 20 KKAD CC1(C)c2cc(Br)ccc2N2c3ccc(Br)cc3C(C)(C)c3cc(Br)cc1c32 100667273 VNSDQHDFILVCIQ-UHFFFAOYSA-N 562.143 8.723 0 20 KKAD c1cc(OP(n2cccc2)n2cccc2)c(-c2c(OP(n3cccc3)n3cccc3)cccc2OP(n2cccc2)n2cccc2)c(OP(n2cccc2)n2cccc2)c1 161681721 RVULQYIAMAGMJT-UHFFFAOYSA-N 866.736 12.575 0 20 KKAD OC[C@@H]1O[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1 256073249 HYWPIYGUZWWMDH-UBLLTGQXSA-N 540.656 5.677 0 20 KKAD Cc1ccc(C(c2ccccc2)(c2ccccc2)N(C(=O)OCc2ccccc2)[C@H](CCC(N)=O)C(=O)O)cc1 514277671 VXEFJGSCUMIKOG-GDLZYMKVSA-N 536.628 5.644 0 20 KKAD Cc1c(-n2c(SCC(=O)NC34CC5CC(CC(C5)C3)C4)nnc2-c2ccccc2Cl)c(=O)n(-c2ccccc2)n1C 514375945 XJRWZOFFGASYLU-UHFFFAOYSA-N 589.165 5.563 0 20 KKAD CCOc1ccc(OCC)c(NC(=S)/C(=C(/O)c2ccc(OC)c(Cl)c2)[n+]2ccc(C)cc2)c1 726961432 AZZFBEHGCHNZKT-UHFFFAOYSA-O 500.040 6.065 0 20 KKAD CCc1cc(-c2cc(-c3cc(CC)c(N)c(CC)c3)cc(-c3cc(CC)c(N)c(CC)c3)c2)cc(CC)c1N 2048532924 VMUVFYXCBBEUNB-UHFFFAOYSA-N 519.777 8.809 0 20 KKAD CC(CC(=O)OC1CC(C)(C)N([O])C(C)(C)C1)(C1=N[C@H]2c3ccccc3C[C@H]2O1)C1=N[C@H]2c3ccccc3C[C@H]2O1 2332240809 TYEUTQDEPKATOH-CZJMETBBSA-N 556.683 5.483 0 20 KKAD Cc1sc2nc(CS[C@H](C)C(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)nc(O)c2c1C 514293791 STAYOOJOANRYGQ-CQSZACIVSA-N 526.606 5.130 0 20 KKAD O=C(c1ccc(Br)cc1)N1CCC(C(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)CC1 514383504 FQHOSZZGEQNNAC-LJQANCHMSA-N 512.473 5.317 0 20 KKAD Cc1ccc[n+](/C(C(=S)N[C@@H](C)c2ccc(Cl)cc2Cl)=C(/O)c2cc(C)c(C)c(C)c2C)c1 726570391 MOTJFFDDTNMRFY-FQEVSTJZSA-O 500.515 7.385 0 20 KKAD COc1ccccc1N(C(C)=O)c1nc(COC(=O)c2csc(-c3cccc(Cl)c3)n2)cs1 17981201 IIQVXLDLPDSDHV-UHFFFAOYSA-N 500.001 5.970 0 20 KKAD O=C(CSc1nnc(-c2cccs2)n1C1CC1)Nc1ccc(NC(=O)c2ccco2)c(Cl)c1 483414311 WPHYLJRFCXLQFL-UHFFFAOYSA-N 500.005 5.571 0 20 KKAD CCCCCCC1(CCCCCC)c2cc3c(cc2-c2sc(Br)cc21)C(CCCCCC)(CCCCCC)c1cc(C=O)sc1-3 1988179724 SPJGAPIDHKQGLW-UHFFFAOYSA-N 709.944 14.799 0 20 KKAD CCOC(=O)c1sc2[nH]c([C@@H](C)Sc3nnc(COc4ccccc4Cl)n3C3CC3)nc(=O)c2c1C 514375296 NCOWPTMEKPPMPU-CYBMUJFWSA-N 546.074 5.482 0 20 KKAD COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NC(=O)/C=C\c1nc2ccccc2s1 913457404 CZKPLPSJAAFBKB-SEYXRHQNSA-N 500.001 5.411 0 20 KKAD C=CS(=O)(=O)NCCOCCNC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1 2382215079 VNMSEBCTEJFHNA-DYQRUOQXSA-N 606.914 7.202 0 20 KKAD c1cc(P(C2CCCCC2)C2CCCCC2)c(-c2c(P(C3CCCCC3)C3CCCCC3)ccc3c2CCCC3)c2c1CCCC2 78582675 YDFQUNJANDYTEQ-UHFFFAOYSA-N 654.944 12.656 0 20 KKAD C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)c1nc2ccccc2n1C(F)F 514393138 OYOKGUOCYFCARV-CYBMUJFWSA-N 531.412 5.016 0 20 KKAD O=C(NCc1ccc(Cn2ccnc2)cc1)Nc1ccc2c(c1)CCC(=O)N2Cc1ccc(Cl)cc1 521060156 WQUIEOOJXGRKOI-UHFFFAOYSA-N 500.002 5.386 0 20 KKAD CC(C)(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1)CN1[C@@H]2CCCC[C@H]2N(CC(C)(C)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)[PH]1=O 2048556773 IAOIJDDLZXKNSK-XPSQVAKYSA-N 677.055 12.033 0 20 KKAD Clc1ccc2nc(CNCc3cn(Cc4ccccc4)nc3-c3ccc4c(c3)OCCCO4)cn2c1 518768054 AYUMLSGNFVDXQE-UHFFFAOYSA-N 500.002 5.351 0 20 KKAD O=C(O)c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(C(=O)O)cc6)cc5)cc4)cc3)cc2)cc1 1857776033 WZYFHDBTDJEEAC-UHFFFAOYSA-N 546.622 9.418 0 20 KKAD CC1=C([C@@H]2C=C3[C@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@H]3n3c(=O)n(-c4ccccc4)c(=O)n32)C[C@@H](O)C[C@@H]1O 605700370 PTIHYNIKYFVMFI-BOSQCDONSA-N 575.794 5.944 0 20 KKAD CN1CCC(NC(=S)/C(=C(/O)c2ccc(C(C)(C)C)cc2)[n+]2ccc(Cc3ccccc3)cc2)CC1 920394153 GWYPZTXRUURXER-UHFFFAOYSA-O 500.732 5.757 0 20 KKAD CC(C)(C)Oc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc12 1904261449 OTSDQIWJOIMBRG-MUUNZHRXSA-N 509.602 6.552 0 20 KKAD CC(C)OC(=O)[C@H](C)N[P@@](=O)(CO[C@H](C)Cn1cnc2c(N[P@@](=O)(CO[C@H](C)Cn3cnc4c(N)ncnc43)Oc3ccccc3)ncnc21)Oc1ccccc1 2048529643 TXNDCOABGTWAKP-FUELXXIASA-N 821.773 5.859 0 20 KKAD CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CSc1nnc(COc2ccc(Cl)cc2Cl)o1 514301394 ZKLDHWSZIXJZTB-UHFFFAOYSA-N 583.494 5.320 0 20 KKAD O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)[C@H](Oc1ccc(Cl)cc1)c1ccccc1 520972566 BOCHQTCGCWCRFP-OAQYLSRUSA-N 500.001 5.356 0 20 KKAD COc1ccc(Cl)cc1NS(=O)(=O)c1cccc(C(=O)Nc2ccc(-c3nccs3)cc2)c1 26488879 DDFXMHKXIPBKFY-UHFFFAOYSA-N 500.001 5.525 0 20 KKAD CN(C)c1ccc(Nc2ccc(N(C)C)c(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)c2)cc1C(c1ccc(Cl)cc1)c1ccc(Cl)cc1 150653626 BGFTWECWAICPDG-UHFFFAOYSA-N 725.591 12.536 0 20 KKAD CCc1ccc(OCc2nnc(SCC(=O)N3CCC(C(=O)Nc4ccccc4)CC3)n2CC(C)C)cc1 514391124 GNXSSCGCVRYNAO-UHFFFAOYSA-N 535.714 5.045 0 20 KKAD COc1ccc(Br)cc1C(c1ccc(Br)cc1)c1cc(Br)ccc1OC 59803814 ILSVCHWZQGLOQI-UHFFFAOYSA-N 541.077 7.172 0 20 KKAD COc1cccc([C@@H](CNC(=O)CCc2c(C)nn(CC(C)C)c2C)c2c[nH]c3ccccc23)c1OC 514303458 OCNALJUESDHFPZ-AREMUKBSSA-N 502.659 5.535 0 20 KKAD CN(Cc1cnn(-c2ccccc2)c1)C(=O)Nc1ccc2c(c1)CCC(=O)N2Cc1ccc(Cl)cc1 521062772 WUCRERNUBCTXLG-UHFFFAOYSA-N 500.002 5.669 0 20 KKAD CC(CC(=O)OC1CC(C)(C)N([O])C(C)(C)C1)(C1=N[C@H](c2ccccc2)[C@H](c2ccccc2)O1)C1=N[C@H](c2ccccc2)[C@H](c2ccccc2)O1 2332240522 ZXEBYBUVYXPYEX-RNATXAOGSA-N 684.857 9.116 0 20 KKAD CCOC(=O)c1ccc(NC(=O)c2sc(N(OCC)[C@H]3C=CC(C)=C(C)O3)c(C(=O)OC)c2C)cc1 514265842 DSZARAQNJMYTNC-HXUWFJFHSA-N 514.600 5.236 0 20 KKAD CC[C@@H](c1nnc(SCc2cnc(-c3ccc(C(C)C)cc3)s2)n1CCN1CCOCC1)N(C)C 514375767 VPKZYZPBNLDJLO-QHCPKHFHSA-N 514.765 5.162 0 20 KKAD O=C(N[C@@H](CCCc1cccc(I)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 2382215097 AHHDYHLDGQQIEL-DEOSSOPVSA-N 541.385 5.606 0 20 KKAD CCOCCCn1c(S[C@@H](C)C(=O)Nc2c(C)nn(C)c2C)nc2scc(-c3ccccc3Cl)c2c1=O 514401004 IILHGKLTRJUCMA-KRWDZBQOSA-N 560.145 5.675 0 20 KKAD Cc1cc(C)n([C@@H](C)C(=O)Nc2ccc(NC(=O)N[C@@H](c3nc(C4CC4)no3)C(C)C)cc2Cl)n1 524374015 NLYFTVKUNFQMJB-MGPUTAFESA-N 500.003 5.132 0 20 KKAD Brc1ccc2c(c1)C1(c3cc(Br)ccc3-2)c2ccc3ccccc3c2Nc2c1ccc1ccccc21 199313650 XHZWGHZABGMGIU-UHFFFAOYSA-N 589.330 9.938 0 20 KKAD Brc1ccc(-c2c3c(c(-c4ccc(Br)s4)c4nsnc24)N=S=N3)s1 220488584 ZKKKKDLZPJWDRO-UHFFFAOYSA-N 516.290 7.400 0 20 KKAD COc1ccc(C[C@H](C)NC[C@H](O)c2ccc(O)c(N[C@@H](CN[C@@H](C)Cc3ccc(OC)cc3)c3ccc(O)c(NC=O)c3)c2)cc1 212596271 XWHIFWOMBHPOAH-ZAYOIIDPSA-N 642.797 5.312 0 20 KKAD O=C(O)c1cc(C(=O)O)cc(-c2cc(-c3cc(C(=O)O)cc(C(=O)O)c3)c(-c3cc(C(=O)O)cc(C(=O)O)c3)cc2-c2cc(C(=O)O)cc(C(=O)O)c2)c1 224532445 QEDFARDYOPDQAQ-UHFFFAOYSA-N 734.578 5.940 0 20 KKAD CCOc1cc(-c2nnc(S[C@@H](C)C(=O)N[C@H](C)c3ccc(F)cc3)o2)cc(OCC)c1OCC 514292981 QKYBGSAIODPXPJ-CVEARBPZSA-N 503.596 5.430 0 20 KKAD COc1ccc([C@@H]2CCCCCN2C(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)cc1 514387227 DKZKZKGDCQZTMK-QHCPKHFHSA-N 524.605 5.259 0 20 KKAD Cc1ccc[n+](/C(C(=S)N[C@H](C)c2ccc(Cl)cc2Cl)=C(/O)c2ccc(CC(C)C)cc2)c1 726569440 HRRWJADBQMRVBN-LJQANCHMSA-O 500.515 7.350 0 20 KKAD COCCOc1ccc(C(F)(F)F)cc1NC(=O)[C@@H](C)Sc1nnc(CN2CCCCC2)n1Cc1ccccc1 514395288 HIVHGNCENUQDGA-HXUWFJFHSA-N 577.673 5.476 0 20 KKAD CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)OCc2csc(-c3ccccn3)n2)c1 12470815 DLSWSNXPGLZEGC-UHFFFAOYSA-N 500.001 5.041 0 20 KKAD O=C(OCc1ccccc1)c1cc(OCc2ccccc2)c(Br)c(OCc2ccccc2)c1 95093203 ZLYHJNXGDMKIEH-UHFFFAOYSA-N 503.392 6.964 0 20 KKAD CN(Cc1cccc(C(F)(F)F)c1)C1CCN(C(=O)c2csc(-c3ccc(Cl)s3)n2)CC1 490102556 FBKZQAGWVGYAJO-UHFFFAOYSA-N 500.011 6.280 0 20 KKAD COc1ccc(NC(=O)c2csc(-c3ccccc3)n2)cc1S(=O)(=O)Nc1ccccc1Cl 15704908 IVXQRHKAGHGWRV-UHFFFAOYSA-N 500.001 5.525 0 20 KKAD CCC(COC(=O)CCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCC(C)C 150345371 RKJGFHYCZPZJPE-UHFFFAOYSA-N 933.582 19.365 0 20 KKAD Cc1cc(C)cc(-c2cc3ccccc3c3c2OP(=NS(=O)(=O)C(F)(F)F)(NS(=O)(=O)C(F)(F)F)Oc2c(-c4cc(C)cc(C)c4)cc4ccccc4c2-3)c1 2382215865 WZJWCYGLPFVYIQ-UHFFFAOYSA-N 818.754 11.234 0 20 KKAD O[C@@H](CNCCOc1ccccc1OCCNC[C@H](O)COc1cccc2[nH]c3ccccc3c12)COc1cccc2[nH]c3ccccc3c12 77285406 ROANAWWLGXNTOE-NSOVKSMOSA-N 674.798 5.772 0 20 KKAD in-vitro CNC(=O)c1cc(Oc2ccc(NC(=O)c3cccc(C(=O)Nc4ccc(Oc5ccnc(C(N)=O)c5)cc4)c3)cc2)ccn1 101424090 JYKWOLGWNPGINW-UHFFFAOYSA-N 602.607 5.024 0 20 KKAD Cc1cc(N(C)CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)ccc1Oc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cn1 162086142 AKBBIACRZIXUJF-UHFFFAOYSA-N 661.681 5.963 0 20 KKAD O=C(CSc1nnc(N2CCCCC2)n1Cc1ccco1)N1N=C(c2cccs2)C[C@H]1c1ccco1 514404872 LUULUBDWCMSILU-FQEVSTJZSA-N 522.656 5.034 0 20 KKAD N[C@H](CCC(=O)N[C@@H](CSC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(CC(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 1857776677 ONRPQKKYGVSVNZ-NOCHOARKSA-N 751.814 5.208 0 20 KKAD c1ccc([C@@H]2N=C([C@H]3CCCC[C@H]3C3=N[C@@H](c4ccccc4)[C@@H](c4ccccc4)O3)O[C@@H]2c2ccccc2)cc1 1988188074 QDPHCRFFISYKCC-LMEWNJKNSA-N 526.680 8.615 0 20 KKAD CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2cc(Br)ccc2Br)CC1 514296301 JMVHITDYIYVQTO-UHFFFAOYSA-N 655.331 5.118 0 20 KKAD Brc1ccc(-c2cc(-c3ccc(Br)cc3)c(-c3ccc(Br)cc3)cc2-c2ccc(Br)cc2)cc1 1975718098 JYYMXSUAPIUIAG-UHFFFAOYSA-N 698.090 11.405 0 20 KKAD O=C(O)c1cccc(NC(=O)c2c(Sc3c(Cl)cccc3Cl)cc(C(F)(F)F)nc2O)c1 2048532547 HFBGFWJURBVNFD-UHFFFAOYSA-N 503.285 6.215 0 20 KKAD CC(C)c1ccc(NC(=O)CSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)n2-c2ccc(OC(F)(F)F)cc2)cc1 150473066 UENHMSTYHNSINA-UHFFFAOYSA-N 661.728 5.708 0 20 KKAD COc1ccc(C(OC[C@@H]2O[C@H](n3ccc(NC(=O)c4ccccc4)nc3=O)[C@@H](F)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1 256826169 RAIBEZUVTIPFOJ-MMEXYERTSA-N 651.691 5.118 0 20 KKAD CCOc1cc(-c2nnc(S[C@@H](C)C(=O)NC3CCN(Cc4ccccc4)CC3)o2)cc(OCC)c1OCC 514395584 OCHHCKRNDKPVKI-FQEVSTJZSA-N 554.713 5.194 0 20 KKAD C[C@H]1CCCCN1C(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)cc1Cl 614889454 LLFDGNKRTFFALX-IBGZPJMESA-N 500.002 5.855 0 20 KKAD CCc1cc[n+](/C(C(=S)N[C@H](C)c2ccc(Cl)cc2Cl)=C(/O)c2ccc(C(C)C)cc2)cc1 726569457 IHDZRYOEXYPCDJ-GOSISDBHSA-O 500.515 7.529 0 20 KKAD CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5ccccc5C(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C 1857776844 DNRPYEJJPBQNQB-LSUKFRNJSA-N 534.781 8.952 0 20 KKAD CC(=O)OC[C@@H]1O[C@H](c2ccc(C)c([C@@H](OC(C)=O)c3ccc(-c4ccc(F)cc4)s3)c2)[C@@H](CC(=O)O)[C@@H](CC(=O)O)[C@H]1CC(=O)O 2048529199 QBPWZIRWMWGUMS-XJTOYVIKSA-N 670.708 5.791 0 20 KKAD Cc1cc[n+](/C(C(=O)c2ccc(NC(=O)C(C)C)cc2)=C(\S)Nc2cccc(C(F)(F)F)c2)cc1 27078041 DGYMNYWXIPTDEI-UHFFFAOYSA-O 500.566 5.947 0 20 KKAD CC(C)(C)c1cc[n+](/C(C(=O)c2ccc(N3CCCC3=O)cc2)=C(/S)NCCc2ccccc2)cc1 27303585 DBWGNRCZKLBKFG-UHFFFAOYSA-O 500.688 5.170 0 20 KKAD Cn1c(SCCC(=O)Nc2ccc3c(c2)OCO3)nc2scc(-c3ccccc3Cl)c2c1=O 644298259 MPJYHOMZZZXBCG-UHFFFAOYSA-N 500.001 5.165 0 20 KKAD CCc1cc[n+](/C(C(=S)N[C@@H](C)c2ccc(Cl)cc2Cl)=C(/O)c2ccc3c(c2)CCO3)cc1 726569852 KUUPMLVKFJOZDY-INIZCTEOSA-O 500.471 6.340 0 20 KKAD CC(C)(C1=N[C@@H](c2cc(C(C)(C)C)cc(C(C)(C)C)c2)CO1)C1=N[C@@H](c2cc(C(C)(C)C)cc(C(C)(C)C)c2)CO1 2332241259 ZSKWAXQQJVVCTG-LOYHVIPDSA-N 558.851 9.543 0 20 KKAD NC(=O)c1cc(C(F)(F)F)c2cc(-c3cccc4c3C(=O)OC43c4ccccc4Oc4ccccc43)ccc2n1 97972157 MSIPIYVAQSEZKS-UHFFFAOYSA-N 538.481 6.588 0 20 KKAD CCOC(=O)c1sc(N(Cc2ccc(F)cc2)C(=O)CCc2c(C)nc3nc(C(F)(F)F)nn3c2C)nc1C 514388735 XRNSFKZRNOFEHP-UHFFFAOYSA-N 564.565 5.007 0 20 KKAD COc1cc(NC(=O)c2csc(-c3ccc(Cl)s3)n2)c(OC)cc1NC(=O)c1ccccc1 512973020 YRWKAEDLSPHSIK-UHFFFAOYSA-N 500.001 6.047 0 20 KKAD COCCCn1c(C)cc(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C[C@@H]2CCCO2)c1C 514291389 FQCDMPWAJMVSHA-FQEVSTJZSA-N 507.660 5.035 0 20 KKAD Cc1sc2nc([C@H](C)Sc3nnc(S[C@@H](C)c4nc(O)c5c(C)c(C)sc5n4)s3)nc(O)c2c1C 514291776 IIIQHQOTUXCQKB-RYUDHWBXSA-N 562.793 6.899 0 20 KKAD COc1ccc(-c2csc(NC(=O)CSc3nnc(CN4CCCCC4)n3Cc3ccccc3)n2)c(OC)c1 514374787 HJTIJBSVMWURAR-UHFFFAOYSA-N 564.737 5.184 0 20 KKAD CCCn1c(CCC(=O)N2CCC[C@H]2c2nc3ccccc3s2)nc2cc(S(=O)(=O)N(CC)CC)ccc21 514376210 DEBGJORWMWDKIT-DEOSSOPVSA-N 553.754 5.383 0 20 KKAD COCCCn1c(SCC(=O)N[C@@H](c2ccc(OC)cc2)C2CC2)nnc1-c1ccccc1Cl 514395691 QLJPKKLPPBXDSZ-HSZRJFAPSA-N 501.052 5.003 0 20 KKAD COc1cc2c(cc1I)-c1cc(I)c(OC)cc1C21c2cc(OC)c(I)cc2-c2cc(I)c(OC)cc21 2048532843 WMCLZBDPMVFWJG-UHFFFAOYSA-N 940.091 8.483 0 20 KKAD CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@@H](C)C(=O)c3ccc(NC(=O)C(C)(C)C)cc3)o2)c1 514381511 HSPVACJHDCBROQ-KRWDZBQOSA-N 544.699 5.115 0 20 KKAD c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-n4c5ccccc5c5ccccc54)c(-n4c5ccccc5c5ccccc54)c(-n4c5ccccc5c5ccccc54)c3)n2)cc1 2332240622 AYCRBESYKFOFRH-UHFFFAOYSA-N 804.957 14.164 0 20 KKAD C[C@H](c1ccccc1)n1c(SCc2nc(O)c3c4c(sc3n2)CCCC4)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 514291368 FJWJDOUQUQYOJS-HXUWFJFHSA-N 648.836 5.457 0 20 KKAD CC(=O)N(c1nc(CSc2nnc(CN3CCCC3)n2Cc2ccccc2)cs1)c1cccc(C)c1C 514375203 MCPBMUNSNCDBLZ-UHFFFAOYSA-N 532.739 5.972 0 20 KKAD c1ccc(Cn2c(SCc3ccc(CSc4nnc(N5CCOCC5)n4Cc4ccccc4)cc3)nnc2N2CCOCC2)cc1 514382763 DJWDSJRUDVVNMV-UHFFFAOYSA-N 654.866 5.224 0 20 KKAD CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@@H](C)c3nc(O)c4ccccc4n3)n2CC(C)C)c1 514375693 UEHYRROKIMWPOF-SFHVURJKSA-N 540.715 5.134 0 20 KKAD CC1CCN(c2nnc(SCC(=O)Nc3ccc(Cl)cc3C(F)(F)F)n2Cc2ccco2)CC1 514393212 RQZCCWVSMWGREO-UHFFFAOYSA-N 513.973 5.559 0 20 KKAD CCCCCCOC(=O)NC(=O)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OC)c4ccccn4)ccc3n2C)cc1 205512021 AGJDHZFLXRJYSJ-UHFFFAOYSA-N 614.703 5.237 0 20 KKAD COc1cccc(NCc2nnc(S[C@H](C)C(=O)Nc3ccc4c(c3)OCO4)n2C2CCCCC2)c1 514301249 XBJAFRYGHMOIJZ-QGZVFWFLSA-N 509.632 5.252 0 20 KKAD CCOc1cc(-c2nnc(S[C@@H](C)C(=O)N[C@H](C)c3cc(OC)ccc3OC)o2)cc(OCC)c1OCC 514303108 UMAPSIVTPDIPBS-SJORKVTESA-N 545.658 5.308 0 20 KKAD CCOC(=O)c1c(NC(=O)C2CCN(S(=O)(=O)c3cccc(C(C)=O)c3)CC2)sc(C(=O)Nc2ccc(C)cc2C)c1C 514379259 RHHQGFKWPCLPQX-UHFFFAOYSA-N 625.769 5.344 0 20 KKAD CCN(CC)C(=O)CSc1nnc(SC[C@H](O)CO[C@H](c2ccccc2)c2ccc(C)cc2)s1 514386749 AOFRVDJASRLJHF-FYYLOGMGSA-N 517.742 5.066 0 20 KKAD C[C@@H](Sc1nc2scc(-c3ccccc3Cl)c2c(=O)n1C)C(=O)Nc1ccc2c(c1)OCO2 680518890 FNISHEQWEKBZGX-GFCCVEGCSA-N 500.001 5.163 0 20 KKAD Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2Cc2c(OC[C@@H]4CNCC[C@H]4c4ccc(F)cc4)ccc4c2OCO4)OCO3)cc1 2048532058 ZGYFJQDXMMMAAG-FXZOGHEHSA-N 670.753 6.557 0 20 KKAD COc1ccc(NC(=O)/C=C/c2nc3ccccc3s2)cc1S(=O)(=O)Nc1ccc(Cl)cc1 913485085 HNWMCEZKTABFMZ-OUKQBFOZSA-N 500.001 5.411 0 20 KKAD CCc1cc(CC)c(-c2cc3ccccc3c3c2OP(=O)(O)Oc2c(-c4c(CC)cc(CC)cc4CC)cc4ccccc4c2-3)c(CC)c1 2049614511 LPDCHIJGQCVLPG-UHFFFAOYSA-N 668.814 12.240 0 20 KKAD O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)c1cccc(OCc2cscn2)c1 680655095 ZIQLMUREKABTRC-UHFFFAOYSA-N 500.001 5.429 0 20 KKAD O=Cc1ccc(-c2c(F)c(-c3ccc(C=O)cc3)c(-c3ccc(C=O)cc3)c(F)c2-c2ccc(C=O)cc2)cc1 2048532686 FKKFZKIXLBOCPC-UHFFFAOYSA-N 530.526 7.883 0 20 KKAD O=P1(O)Oc2c(-c3ccc(-c4ccc5ccccc5c4)cc3)cc3ccccc3c2-c2c(c(-c3ccc(-c4ccc5ccccc5c4)cc3)cc3ccccc23)O1 162896831 FRXFYAVXIXQHHE-UHFFFAOYSA-N 752.806 14.506 0 20 KKAD C[C@@H](Sc1nnc(CN2CCCCC2)n1Cc1ccccc1)C(=O)Nc1ncc(Cl)cc1Cl 514381973 CIBHULQZLJGFBG-MRXNPFEDSA-N 505.475 5.133 0 20 KKAD CC(=O)N(c1nc(CSc2nnc(N3C[C@@H](C)C[C@@H](C)C3)n2Cc2ccco2)cs1)c1ccccc1F 514392781 BQSWUFLERJAEQP-HDICACEKSA-N 540.690 5.974 0 20 KKAD CCOc1cc(-c2nnc(S[C@H](C)C(=O)N3CCC[C@H]3c3cccs3)o2)cc(OCC)c1OCC 514395380 JCQCQPCYRHKPHV-AEFFLSMTSA-N 517.673 5.839 0 20 KKAD O=C(Nc1cccc(OCc2cscn2)c1)c1cc(Cl)ccc1NS(=O)(=O)c1ccccc1 589479758 VZTRHUWJYSJDSV-UHFFFAOYSA-N 500.001 5.429 0 20 KKAD O/C(=C(/C(=S)NCCc1cccs1)[n+]1ccc2c(c1)CCCC2)c1cccc(Br)c1 727811725 CXTVDPMHQWSURK-UHFFFAOYSA-O 500.507 5.720 0 20 KKAD O/C(=C(/C(=S)NC1CCOCC1)[n+]1ccc(Cc2ccccc2)cc1)c1cc(Cl)ccc1Cl 727813501 KICVTBFVDLVZEU-UHFFFAOYSA-O 500.471 5.852 0 20 KKAD CC(C)(C)C(=O)Nc1ccc(C(=O)/C(=C(/S)Nc2ccccc2C(F)(F)F)[n+]2ccccc2)cc1 27085917 FJZFKFGMSSNDRR-UHFFFAOYSA-O 500.566 6.028 0 20 KKAD Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)N(CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)Cc3ccco3)c12 514299411 FDJMUMWCTLOKJE-LJQANCHMSA-N 650.079 5.523 0 20 KKAD COc1cc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2C2CCCC2)cc(OC)c1OC 514374679 FBEIJMBJKMEFJU-UHFFFAOYSA-N 503.024 5.470 0 20 KKAD COc1cc(-c2nnc(SCc3csc(N(C(C)=O)c4ccccc4F)n3)n2C2CCCCC2)cc(OC)c1OC 514404381 FNWJAVBJPWEWSR-UHFFFAOYSA-N 597.738 7.049 0 20 KKAD CN(Cc1cn(Cc2ccccc2Cl)nc1-c1ccccc1)C(=O)Nc1ccc2c(c1)CCC(=O)N2 642491154 CQRPXAFIXCKOLZ-UHFFFAOYSA-N 500.002 5.800 0 20 KKAD COc1cc(CNC(=O)CSc2nnc(-c3ccccc3Cl)n2C2CCCC2)cc(OC)c1OC 514303445 NHBRDKCFIRKPTI-UHFFFAOYSA-N 517.051 5.148 0 20 KKAD Clc1nc(-c2ccc(-c3ccccc3)cc2)nc(-c2cccc3c2-c2ccccc2C3(c2ccccc2)c2ccccc2)n1 2090658141 VFJNEOICNDGREQ-UHFFFAOYSA-N 584.122 9.889 0 20 KKAD Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)N(CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)Cc3ccco3)c12 514299406 FDJMUMWCTLOKJE-IBGZPJMESA-N 650.079 5.523 0 20 KKAD Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)N1CCC(=C2C(=O)Nc3cc(Cl)ccc32)CC1 726372837 DPEXFYVMOAAQOY-UHFFFAOYSA-N 500.002 5.114 0 20 KKAD Cc1c(Cl)cccc1NC(=S)/C(=C(/O)c1ccc2c(c1)Cc1ccccc1-2)[n+]1cc(O)ccc1C 920484367 UGLPTXYVLOPVQM-UHFFFAOYSA-O 500.043 6.844 0 20 KKAD c1cc(-c2ccc(-c3cc(-c4ccc(-c5ccncc5)cc4)c(-c4ccc(-c5ccncc5)cc4)cc3-c3ccc(-c4ccncc4)cc3)cc2)ccn1 204923309 SUPTZFQRIMPHSR-UHFFFAOYSA-N 690.850 12.603 0 20 KKAD Cc1ccc(O)c[n+]1/C(C(=S)Nc1ccccc1C(F)(F)F)=C(/O)c1ccc(Cl)cc1Cl 920483702 JRDMPJPGUSTDRA-UHFFFAOYSA-O 500.349 6.637 0 20 KKAD CCc1ccc(OCc2nnc(SCC(=O)c3cc(C)n([C@@H]4CCS(=O)(=O)C4)c3C)n2[C@@H](C)c2ccccc2)cc1 514291546 GVTFZZHRJURTDE-BKMJKUGQSA-N 592.787 5.782 0 20 KKAD C[C@H](NC(=O)CSCc1nc(O)c2c3c(sc2n1)CCCC3)c1nc2ccccc2n1C(F)F 514392799 CKHFKHDWZOQQCC-LBPRGKRZSA-N 503.600 5.131 0 20 KKAD O=C(O)c1ccc2cc(N(c3ccc4cc(C(=O)O)ccc4c3)c3ccc4cc(C(=O)O)ccc4c3)ccc2c1 642881245 KMOBUNLHXZTQGA-UHFFFAOYSA-N 527.532 7.711 0 20 KKAD CC(=O)N1CCc2cc(NC(=O)N(C)Cc3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)ccc21 642461392 LEHBYUPBBWCCGB-UHFFFAOYSA-N 500.002 5.766 0 20 KKAD Cc1ccccc1/C(O)=C(/C(=S)NC1CCN(Cc2ccccc2)CC1)[n+]1ccc(C(C)(C)C)cc1 920394443 JUEDQOODGNOMEP-UHFFFAOYSA-O 500.732 6.045 0 20 KKAD O=C(O)c1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C(=O)O)cc4)ccc2n3-c2ccc(C(=O)O)cc2)cc1 2332240507 SYWJUWYUWXYHDK-UHFFFAOYSA-N 527.532 7.212 0 20 KKAD CCCn1c(CSc2nnc(-c3cc(OCC)c(OCC)c(OCC)c3)o2)nc2cc(S(=O)(=O)N(C)C)ccc21 514384657 RVOLSIGKYRZTHR-UHFFFAOYSA-N 589.740 5.235 0 20 KKAD CCC(CC)c1cc[n+](/C(C(=O)c2cccc(Br)c2)=C(/S)Nc2ccc(F)cc2)cc1 24076655 HPNXUYUAFQLDSN-UHFFFAOYSA-O 500.457 6.830 0 20 KKAD O=C(CSc1nnc(N2CCCCC2)n1C[C@@H]1CCCO1)N1N=C(c2cccs2)C[C@@H]1c1cccs1 514393101 NQMMZUVUEHNSDK-AZUAARDMSA-N 542.756 5.040 0 20 KKAD CC[C@H](c1nnc(SCc2csc(N(C(C)=O)c3cccc(C)c3C)n2)n1-c1ccc(OC)cc1)N(C)C 514403019 OZLSZSNFWLNAGT-XMMPIXPASA-N 550.754 6.339 0 20 KKAD CCCc1cc[n+](/C(C(=S)NCC(C)(C)CN(C)C)=C(/O)c2ccc3c(c2)Cc2ccccc2-3)cc1 727161073 IOSZXNFQRLTUBC-UHFFFAOYSA-O 500.732 5.886 0 20 KKAD Nc1ccc(C23CC4(c5ccc(N)cc5)CC(c5ccc(N)cc5)(C2)CC(c2ccc(N)cc2)(C3)C4)cc1 165038807 DVSXMGWZXIYBEJ-UHFFFAOYSA-N 500.690 6.449 0 20 KKAD COc1c(C(C)(C)C)cc(-c2cc3ccccc3c3c2OP(=O)(O)Oc2c(-c4cc(C(C)(C)C)c(OC)c(C(C)(C)C)c4)cc4ccccc4c2-3)cc1C(C)(C)C 200026196 BRFHWVKCVFCDNX-UHFFFAOYSA-N 784.974 14.073 0 20 KKAD O/C(=C(/C(=S)Nc1ccc(Cl)cc1)[n+]1ccc(Cc2ccccc2)cc1)c1ccc2c(c1)CCO2 912825156 ILPDRMXEOXMMHM-UHFFFAOYSA-O 500.043 6.477 0 20 KKAD COc1ccc(C(OC[C@@H]2O[C@H](n3cnc4c(NC(=O)COc5ccccc5)ncnc43)C[C@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1 604979815 JDJUQANHKJNEFT-QDHDVKAFSA-N 687.753 5.518 0 20 KKAD CCC(CC)c1cc[n+](/C(C(=S)Nc2ccccc2C)=C(/O)c2cccc(N3CCCC3=O)c2)cc1 912794607 AENHAMCEWHOLIX-UHFFFAOYSA-O 500.688 6.636 0 20 KKAD O=C(NCc1ccnc(Oc2ccccc2)c1)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 642555966 PDWGGLKBVNGADC-UHFFFAOYSA-N 500.001 5.320 0 20 KKAD CCCC[C@H](CC)C[Si]1(C[C@H](CC)CCCC)c2cc([Sn](C)(C)C)sc2-c2sc([Sn](C)(C)C)cc21 201131846 KJEMHVQXPBRUNL-PYXXQEEWSA-N 744.404 8.876 0 20 KKAD CC(C)(C)c1ccc([C@@H]2N=C(c3cccc4c3oc3c(C5=N[C@@H](c6ccc(C(C)(C)C)cc6)[C@H](c6ccc(C(C)(C)C)cc6)O5)cccc34)O[C@H]2c2ccc(C(C)(C)C)cc2)cc1 2382215696 WFQOJYRGGUMCHG-SIAPTGDMSA-N 835.145 15.295 0 20 KKAD Nc1cc(C(c2ccc(Br)c(N)c2)(c2ccc(Br)c(N)c2)c2ccc(Br)c(N)c2)ccc1Br 150338751 ASPKVLUOXOJINS-UHFFFAOYSA-N 696.079 7.448 0 20 KKAD CCc1c(/C(O)=C(/C(=S)Nc2ccc3c(c2)CCC3)[n+]2ccc3c(c2)CCCC3)[nH]c(C)c1C(C)=O 920393711 APGZCXWDBLKBJA-UHFFFAOYSA-O 500.688 6.066 0 20 KKAD O=C(O)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2cc(Br)ccc12 118750488 BSFPMSVODVLULB-UHFFFAOYSA-N 576.457 6.832 0 20 KKAD CCOc1cc(-c2nnc(S[C@H](C)C(=O)N[C@@H](C)c3cc(OC)ccc3OC)o2)cc(OCC)c1OCC 514303105 UMAPSIVTPDIPBS-DLBZAZTESA-N 545.658 5.308 0 20 KKAD CCOP(=O)(OCC)[C@@](CO)(COC)OC[C@H]1O[C@@H](n2ncc3c(N(C(=O)OC(C)(C)C)C4CCCC4)nc(Cl)nc32)[C@@H]2OC(C)(C)O[C@H]12 2048528766 SVJHDTLAGWSRKV-FTLIZWFPSA-N 734.184 5.199 0 20 KKAD CC1=C[C@@H]2c3c(O)cc(-c4cc5ccc(O)cc5o4)cc3O[C@]3(c4ccc(O)c5c4OC(C)(C)C=C5)Oc4cc(O)ccc4[C@H](C1)[C@H]23 5836643 GOBAQYCCUYZMJY-NFJGAGJZSA-N 628.677 8.578 0 20 KKAD biogenic COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NC(=O)/C=C/c1nc2ccccc2s1 15891993 CZKPLPSJAAFBKB-OUKQBFOZSA-N 500.001 5.411 0 20 KKAD Cc1ccc(O)c[n+]1/C(C(=S)Nc1ccc(OC(C)C)cc1)=C(/O)c1cccc(Br)c1 726575874 XLLRSCBMPPKIHR-UHFFFAOYSA-O 500.438 5.861 0 20 KKAD CCCC[C@H](CC)Cc1sc(-c2c3cc([Sn](C)(C)C)sc3c(-c3cc(Cl)c(C[C@@H](CC)CCCC)s3)c3cc([Sn](C)(C)C)sc23)cc1Cl 1857791254 VXLARDDMGOLESE-JVBFOICYSA-N 973.484 15.488 0 20 KKAD Cc1ccc2c(c1)c1cc(C)ccc1n2-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-n2c3ccc(C)cc3c3cc(C)ccc32)c1-n1c2ccc(C)cc2c2cc(C)ccc21 2332240650 NNPSETUREXYULF-UHFFFAOYSA-N 889.119 16.014 0 20 KKAD CC(C)(C)C(=O)Nc1ccc(C(=O)/C(=C(/S)NCc2ccccc2)[n+]2ccc3c(c2)CCCC3)cc1 27199200 CIIHZRCVUIXGKG-UHFFFAOYSA-O 500.688 5.566 0 20 KKAD CC(C)(C)c1cc[n+](/C(C(=O)c2ccc3c(c2)CCO3)=C(/S)Nc2cc(Cl)cc(Cl)c2)cc1 27297467 MQBCRHHDSAJLOF-UHFFFAOYSA-O 500.471 6.564 0 20 KKAD CC(C)(C)OC(=O)N1C[C@@H](CCc2c(F)cncc2NC(=O)OCc2ccccc2)OC[C@H]1COC(=O)NCC(F)(F)F 725326573 CHIIJALLQZWBIQ-VQTJNVASSA-N 614.593 5.195 0 20 KKAD CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OP(=O)([C@H](NCc1ccccc1)c1ccccc1)[C@H](NCc1ccccc1)c1ccccc1 407987033 RAPFOZGIGRNWEG-YIDWBZIWSA-N 594.780 9.719 0 20 KKAD Cc1sc2nc([C@@H](C)Sc3nnc(-c4c[nH]c5ccccc45)n3C[C@H]3CCCO3)nc(O)c2c1C 514291800 IOXKIKWOHXCVPE-HZPDHXFCSA-N 506.657 5.786 0 20 KKAD COc1cccc(NCc2nnc(S[C@H](C)C(=O)N(C)Cc3ccc(OC)c(OC)c3)n2C2CCCCC2)c1 514395778 SROISKACWXZAAA-HXUWFJFHSA-N 553.729 5.560 0 20 KKAD CCC(CC)c1cc[n+](/C(C(O)=c2ccc3c(c2)CCC(=O)N=3)=C(/S)Nc2cc(C)ccc2C)cc1 912803636 XDDSMRPGURWNHN-UHFFFAOYSA-O 500.688 5.121 0 20 KKAD CC(C)P(c1ccc2c(c1-c1c(P(C(C)C)C(C)C)ccc3c1OCCO3)OCCO2)C(C)C 1988187895 FAYMQTHURKNLLH-UHFFFAOYSA-N 502.572 6.744 0 20 KKAD CC(C)(C)[S@](=O)N[C@@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1P(C1CCCCC1)C1CCCCC1 2080761245 DNVSIVSEGAUABC-VELXTTODSA-N 619.696 9.638 0 20 KKAD COc1ccccc1Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CCN(C(=O)CSc2ncnc3ccccc23)CC1 514304453 UTIRZVNNUODSDV-UHFFFAOYSA-N 675.833 5.575 0 20 KKAD Cc1cc(C)c(NC(=O)[C@@H](C)Sc2nnc(S[C@H](C)C(=O)Nc3c(C)cc(C)cc3C)s2)c(C)c1 514374435 CAPTVTBKZAWUBQ-WOJBJXKFSA-N 528.769 6.627 0 20 KKAD CC(C)(C)C(=O)OC[C@@H](OC(=O)C(C)(C)C)[C@H]1O[C@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2)[C@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C 2048529216 QMWPOMNRLJFCJS-LHCQLISCSA-N 787.387 8.001 0 20 KKAD O=C(/C(=C(\S)Nc1cccc(Cl)c1)[n+]1ccc2c(c1)CCCC2)c1ccc(Br)cc1 24078925 NHJGGINCHZHWKX-UHFFFAOYSA-O 500.869 6.320 0 20 KKAD CC(=O)N(c1nc(CSc2nnc([C@H](C)N3CCCCC3)n2-c2ccccc2)cs1)c1c(C)cc(C)cc1Cl 514381462 GCTUQDVHKTUSHC-NRFANRHFSA-N 581.211 7.518 0 20 KKAD Cc1sc2nc([C@H](C)Sc3nnc(-c4c[nH]c5ccccc45)n3C[C@@H]3CCCO3)nc(O)c2c1C 514291797 IOXKIKWOHXCVPE-HOTGVXAUSA-N 506.657 5.786 0 20 KKAD COc1ccc([C@@H]2CCCN2C(=O)CSc2nc3sc(C)c(C)c3c(=O)n2C(C)C)cc1OC 514395286 GYNIAYLHIGXICX-SFHVURJKSA-N 501.674 5.129 0 20 KKAD O=C(Nc1cccc(S(=O)(=O)Nc2ccccc2Cl)c1)c1cccc(OCc2cscn2)c1 16200703 SCLSSQLQDFLGND-UHFFFAOYSA-N 500.001 5.429 0 20 KKAD Cc1ccc(C)c(NC(=S)/C(=C(/O)c2cccc(N3CCCC3=O)c2)[n+]2ccc(C(C)(C)C)cc2)c1 912803640 XQXWIUSYSDRHJM-UHFFFAOYSA-O 500.688 6.339 0 20 KKAD O=C(O)CCc1ccc(N(c2ccc(CCC(=O)O)cc2)c2ccc(-c3c4c(c(-c5ccc(N(c6ccc(CCC(=O)O)cc6)c6ccc(CCC(=O)O)cc6)cc5)c5nsnc35)N=S=N4)cc2)cc1 1585337391 LTJDYGCWCCRPBZ-UHFFFAOYSA-N 969.114 12.760 0 20 KKAD O=C(NCc1cccc(Cn2ccnc2)c1)Nc1ccc2c(c1)CCC(=O)N2Cc1ccc(Cl)cc1 519501053 CYMBVMHHZLNNKD-UHFFFAOYSA-N 500.002 5.386 0 20 KKAD Cn1c([C@@H](NC(=O)N2CCC(c3nc4cc(Cl)ccc4o3)CC2)c2ccccc2)nc2ccccc21 523937185 FWXLFCWDOTUHLZ-VWLOTQADSA-N 500.002 6.047 0 20 KKAD O=C(Cc1csc(-c2ccc(Cl)s2)n1)NC1CCN(Cc2cccc(C(F)(F)F)c2)CC1 512802160 QWUIHQAZIRBKTF-UHFFFAOYSA-N 500.011 5.867 0 20 KKAD COc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(-c3nccs3)cc2)ccc1Cl 17589523 QXKIHGLKRWYHSG-UHFFFAOYSA-N 500.001 5.525 0 20 KKAD CC(C)C(=O)Nc1ccc(C(=O)/C(=C(/S)NCCc2ccccc2)[n+]2ccc3c(c2)CCCC3)cc1 27304392 OBNVQEWSHRAGGM-UHFFFAOYSA-O 500.688 5.219 0 20 KKAD CO[C@@H]1O[C@H](C(=O)OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1 77303476 ZSBAMJXOTVTRDC-MNYCWKMRSA-N 568.666 5.857 0 20 KKAD in-vitro CC1(C)O[C@H]2[C@H](O1)C(c1cc(C(C)(C)C)cc(C(C)(C)C)c1)(c1cc(C(C)(C)C)cc(C(C)(C)C)c1)O[PH](=O)OC2(c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1cc(C(C)(C)C)cc(C(C)(C)C)c1 2048556834 ZJABQSUNAKRXJH-XWQGWOARSA-N 961.406 17.211 0 20 KKAD COc1ccnc(C[S@@](=O)c2nc3cc(OC(F)F)c(-c4cc5[nH]c([S@](=O)Cc6nccc(OC)c6OC)nc5cc4OC(F)F)cc3[nH]2)c1OC 212585311 HTDAWOKDELVUAB-YWSWRHJRSA-N 764.736 5.749 0 20 KKAD in-vitro CC(C)OC(=O)OCO[P@](=O)(CO[C@H](C)Cn1cnc2c(NCNc3ncnc4c3ncn4C[C@@H](C)OC[P@@](=O)(OCOC(=O)OC(C)C)OC(C)C)ncnc21)OCOC(=O)O 2048529508 KQXHJIBWJYKKCY-FMTIXMBWSA-N 934.791 5.724 0 20 KKAD COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)CSc1nnc(-c3cccs3)n1C[C@@H]1CCCO1)CC2 514290861 CIDAGGVHBQQAAV-DWACAAAGSA-N 576.744 5.469 0 20 KKAD COc1cccc(NCc2nnc(SCc3cc(=O)n4cc(Br)ccc4n3)n2C2CCCCC2)c1 514383477 FEIXGKUMLLMKJX-UHFFFAOYSA-N 555.502 5.467 0 20 KKAD C[C@H](Sc1nnc(CNc2cccc(C(F)(F)F)c2)n1C1CCCCC1)C(=O)Nc1cccc(S(N)(=O)=O)c1 514403636 WKEPZOYYXUPWCJ-INIZCTEOSA-N 582.674 5.181 0 20 KKAD CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1-c1ccc(N(C)C)cc1 1887503981 MVSSKZHNAACGBS-AATRIKPKSA-N 519.024 5.955 0 20 KKAD CC(C)C(=O)O[C@@H]1[C@H](OC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@H](OC(=O)C(C)C)O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1 2171560589 HBUNHXAYANEHMS-OJECGNTPSA-N 702.841 6.623 0 20 KKAD Cc1ccc(I)cc1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2382215103 GICURTLECFCAEN-QHCPKHFHSA-N 527.358 5.134 0 20 KKAD C[C@@H](Sc1nnc(N2CCCC2)n1Cc1ccco1)C(=O)Nc1ccc(Br)cc1Br 514394673 YVFIDLZXVUDCLL-CYBMUJFWSA-N 555.296 5.164 0 20 KKAD C[C@@H](Sc1nnc(CN2CCCCC2)n1-c1ccc(OC(F)F)cc1)c1nnc(-c2cccs2)o1 514401229 PXWZHIUECKEFTC-OAHLLOKOSA-N 518.615 5.819 0 20 KKAD CCCCCCCCCC[C@@H](CCCCCCCC)Cn1nc2c(-c3ccc(Br)s3)c(F)c(F)c(-c3ccc(Br)s3)c2n1 220132215 BKUGVCCDXFERNU-XMMPIXPASA-N 757.693 13.589 0 20 KKAD CN(Cc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)C1CCCCC1 514403074 QWMZLJNTGSWZCC-UHFFFAOYSA-N 537.648 5.509 0 20 KKAD COc1ccc(-c2nc(CSc3nnc(CN4CCCCC4)n3Cc3ccccc3)cs2)c(OC)c1 514374990 JLKGWFZIPZZDLH-UHFFFAOYSA-N 521.712 5.745 0 20 KKAD CC(=O)Nc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCN(C(C)C)C(C)C)c(C(F)(F)F)c1 514395791 UGEBCOPEQHPPBN-UHFFFAOYSA-N 563.646 5.223 0 20 KKAD Cc1nc(C)c(-c2nnc(SCC(=O)Nc3ccccc3C(=O)Nc3ccc(Cl)cc3)o2)s1 904155801 OJDXOFONTRXBBR-UHFFFAOYSA-N 500.005 5.446 0 20 KKAD C[Si](C)(C)[C@H](COC(=O)N1CCCN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](CC(=O)O)C1)c1ccccc1 953109421 QXGABJWHMKOGIZ-VVFBEHOQSA-N 600.788 6.584 0 20 KKAD CC1(C)O[C@H]2[C@H](O1)[C@@](c1ccc3ccccc3c1)(c1cccc3ccccc13)O[P@@H](=O)OC2(c1cccc2ccccc12)c1cccc2ccccc12 2048556793 OFDZMRAJKSBNND-SIEKYESCSA-N 712.782 11.443 0 20 KKAD CC(=O)Oc1ccccc1C(=O)OC[C@H]1O[C@H](OC(=O)c2ccccc2OC(C)=O)[C@H](OC(=O)c2ccccc2OC(C)=O)[C@@H](OC(=O)c2ccccc2OC(C)=O)[C@H]1OC(=O)c1ccccc1OC(C)=O 2171560584 FRKOGDUYMVFEJJ-WWELCNBDSA-N 990.876 5.729 0 20 KKAD Clc1ccc(Oc2ccc(Cl)c(Cl)c2CCBr)c(CCBr)c1Cl 79568333 ZFYXREHMMQEZAS-UHFFFAOYSA-N 521.891 7.967 0 20 KKAD CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cccc4c3-c3ccccc3C43c4ccccc4-c4ccccc43)cc21 221014947 ALEQYPDEUQMBHJ-UHFFFAOYSA-N 675.875 13.473 0 20 KKAD CC[C@@H](C)n1c(SCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 514375560 RNCHVTIEBGJFOB-HXUWFJFHSA-N 595.795 5.480 0 20 KKAD Cc1nc(Nc2cnc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(c3cc(Nc4ncc(C(=O)Nc5c(C)cccc5Cl)s4)nc(C)n3)CC2)n1 2048528798 BAJNCKKFPFJNDW-UHFFFAOYSA-N 801.790 8.038 0 20 KKAD Cc1ccc(C2(c3ccc(C)cc3)c3cc(Br)ccc3-c3ccc(Br)cc32)cc1 95093172 HPFNUQVVMXXYOV-UHFFFAOYSA-N 504.265 8.192 0 20 KKAD CCCOc1ccc(CN(CCC)C(=O)C2CCN(C(=O)CSc3ncnc4ccccc34)CC2)cc1OC 514291815 HYDWSKLGSXPTMF-UHFFFAOYSA-N 550.725 5.197 0 20 KKAD CCCC[Sn](CCCC)(CCCC)c1cc2ccc(N(c3ccccc3)c3ccccc3)cc2s1 2332241145 QQRWBUOGMZTUHO-UHFFFAOYSA-N 590.465 10.427 0 20 KKAD O=C(Nc1cccc(OCc2cscn2)c1)c1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1 505005309 JZSDWRBWLAFFPN-UHFFFAOYSA-N 500.001 5.429 0 20 KKAD C[C@@H](Sc1nnc(CN2CCCCC2)n1Cc1ccccc1)C(=O)Nc1ccc(OC(F)F)cc1 514294258 ZXZMCAUTDLKYQX-GOSISDBHSA-N 501.603 5.033 0 20 KKAD O=C(NCc1ccccc1Cn1cccn1)Nc1ccc2c(c1)CCC(=O)N2Cc1ccc(Cl)cc1 521679663 UVHISBMFROFXRY-UHFFFAOYSA-N 500.002 5.386 0 20 KKAD OCc1ccc[n+](/C(C(=S)Nc2cccc(C(F)(F)F)c2)=C(/O)c2cc(Cl)ccc2Cl)c1 916202432 IFOPPGXCNMVSOP-UHFFFAOYSA-O 500.349 6.115 0 20 KKAD Cc1c(-c2ccc(N)cc2)c(C)c(-c2c(C)c(-c3ccc(N)cc3)c(C)c(-c3ccc(N)cc3)c2C)c(C)c1-c1ccc(N)cc1 2048532659 BJWFLWNXUBDWEJ-UHFFFAOYSA-N 602.826 10.201 0 20 KKAD CN(C)c1cc[n+](/C(C(=O)c2ccc3c(c2)CCO3)=C(/S)Nc2ccc(SC(F)F)cc2)cc1 27066349 JMQNYFQJXKBWCQ-UHFFFAOYSA-O 500.616 5.341 0 20 KKAD CCOc1cc(-c2nnc(SCC(=O)Nc3c(C)cc(C)cc3Cl)o2)cc(OCC)c1OCC 514374441 CGWHXVSTVHTGPO-UHFFFAOYSA-N 506.024 5.934 0 20 KKAD CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@H](C)c3nc(O)c4ccccc4n3)n2CC(C)C)c1 514375692 UEHYRROKIMWPOF-GOSISDBHSA-N 540.715 5.134 0 20 KKAD COc1ccc(-c2nnc(S[C@H](C)C(=O)N(c3nccs3)C3CCCCC3)n2C[C@@H]2CCCO2)cc1 514393120 OGIDQOHVOOVGBF-GCJKJVERSA-N 527.716 5.436 0 20 KKAD CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)CSc1n[nH]c(CCC2CCCC2)n1 514393227 SSDAVVWMGGZSBF-UHFFFAOYSA-N 537.686 5.708 0 20 KKAD O=S(=O)(N=P1(NS(=O)(=O)C(F)(F)F)Oc2c(-c3ccc(-c4ccccc4)cc3)cc3ccccc3c2-c2c(c(-c3ccc(-c4ccccc4)cc3)cc3ccccc23)O1)C(F)(F)F 2382215855 VJTMLCYOMYQHHY-UHFFFAOYSA-N 914.842 13.334 0 20 KKAD CCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CC)c4ccccc4C3(C)C)=C2Cl)C(C)(C)c2ccccc21 34178262 CIGDKFCYUOGCBY-UHFFFAOYSA-N 512.161 8.944 0 20 KKAD O=C(CSc1nnc(N2CCCCC2)n1C[C@@H]1CCCO1)N(Cc1ccccc1)c1nc2c(s1)CCCC2 514393098 NPCIMNNTQGZMSY-QFIPXVFZSA-N 552.770 5.108 0 20 KKAD CCc1cccc(CC)c1NC(=O)[C@H](C)Sc1nnc(CNc2cccc(OC)c2)n1C1CCCCC1 514395761 SJONJBPUNOUQPZ-FQEVSTJZSA-N 521.731 6.648 0 20 KKAD COc1ccc(C(OC[C@H]2O[C@@H](n3ccc4c(NC(=O)c5ccccc5)ncnc43)C(F)(F)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1 725326882 CPPLXZAOOYKBHG-XXUJLVSLSA-N 692.719 6.603 0 20 KKAD Cc1ccc(C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@@]2(c3ccc(C)c(Cc4ccc(-c5ccc(F)cc5)s4)c3)O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1 2048529139 KKYLHWCPLSFCDL-HNNGJMGWSA-N 903.031 5.190 0 20 KKAD CCN1/C(=C/C=C\C=C/C2=[N+](CC)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21 82203863 LDXCYWJNJRNGHI-UHFFFAOYSA-O 571.741 5.390 0 20 KKAD Cc1cc(Br)c(NC(=O)CSc2nnc(-c3cccs3)n2C[C@@H]2CCCO2)c(Br)c1 514375850 XOZHUHCPVWSRAV-ZDUSSCGKSA-N 572.348 5.750 0 20 KKAD CC(C)(C)c1cc(P(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cccc3c2[C@]2(CCc4cccc(N)c42)CC3)cc(C(C)(C)C)c1 143629867 CLVXRNAJDUYJJS-WBVITSLISA-N 643.940 10.396 0 20 KKAD O=C(CCNC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc(NC(=O)c2ccco2)cc1C(F)(F)F 514391554 LGUYPBCVUWNMFE-UHFFFAOYSA-N 503.521 5.212 0 20 KKAD CC[C@H](C)Cc1c(C)sc2nc(SCC(=O)Nc3ccc(NC(C)=O)cc3C(F)(F)F)nc(O)c12 514395625 OUTAWPFSQHWMQZ-NSHDSACASA-N 526.606 6.002 0 20 KKAD CC(C)C(=O)N1CCC(C(=O)N(C[C@H]2CCCO2)c2nc(-c3cccc(C(F)(F)F)c3)cs2)CC1 514403313 YEVVTOFUHBHAME-HXUWFJFHSA-N 509.594 5.236 0 20 KKAD CC(C)[C@@H]1CC[C@H](C)C[C@H]1O[P@](=O)(C[C@H](O)CN1CCOCC1)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C 407986995 PDUVASMJZRPEOU-RABABIQCSA-N 501.689 5.827 0 20 KKAD COc1ccccc1-n1c(S[C@H](C)C(=O)Nc2c(C)nn(-c3ccccc3)c2C)nnc1N1CCCCC1 514403106 IIVUEMBOBYBDKG-OAQYLSRUSA-N 531.686 5.188 0 20 KKAD Cc1cc[n+](/C(C(=S)N[C@@H](C)c2ccc(Cl)cc2Cl)=C(/O)c2ccc(CC(C)C)cc2)cc1 726569147 BPFCOSDFGUMUHG-IBGZPJMESA-O 500.515 7.350 0 20 KKAD C[C@H](NC(=S)/C(=C(/O)c1ccc(Br)cc1)[n+]1ccc2c(c1)CCCC2)c1cccs1 726580603 QNLMTWQDUVATHJ-INIZCTEOSA-O 500.507 6.239 0 20 KKAD Cc1ccc(C(NC(=O)C[C@H](NC(=O)CCC2c3ccccc3-c3ccccc32)C(=O)O)(c2ccccc2)c2ccccc2)cc1 514277645 JBZQJCCUIWTFIF-BHVANESWSA-N 608.738 6.955 0 20 KKAD CCc1sc(-c2nnc(CSc3nnc(-c4c[nH]c5ccccc45)n3C[C@H]3CCCO3)o2)cc1C 514381603 KTYSHTYFMQNABR-MRXNPFEDSA-N 506.657 5.880 0 20 KKAD Cc1c(NC(=O)[C@H](C)SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)c(=O)n(-c2ccccc2)n1C 514292075 KARLEDAZDIMLII-IBGZPJMESA-N 575.657 5.192 0 20 KKAD COc1cccc(NCc2nnc(S[C@H](C)c3nc(O)c4c(C)c(C)sc4n3)n2C2CCCCC2)c1 514384908 WKLBGSJYYGBMIN-QGZVFWFLSA-N 524.716 6.584 0 20 KKAD COc1ccc(-c2c(C(C)C)cc(C(C)C)c(-c3c(OC)ccc(OC)c3P(C(C)(C)C)C(C)(C)C)c2C(C)C)cc1 642814295 VQQWNNINSRDRDS-UHFFFAOYSA-N 590.829 11.121 0 20 KKAD Cc1ccccc1NC(=O)Cc1nc(CSc2nnc([C@@H](C)N3CCCCC3)n2-c2ccccc2)cs1 514302182 LYNBMCFXIIFGQF-OAQYLSRUSA-N 532.739 6.053 0 20 KKAD CCN(CC)C(=O)c1cccc(NC(=O)[C@@H](C)Sc2nnc(CN3CCCC3)n2-c2ccc(Cl)cc2)c1 514395722 RHGURJWRUITNDY-LJQANCHMSA-N 541.121 5.118 0 20 KKAD Cc1nn(C)c(C)c1NC(=O)[C@H](C)Sc1nnc(-c2ccc(Br)cc2)n1C1CCCCC1 514402584 CVPZLDSREMMHON-INIZCTEOSA-N 517.497 5.682 0 20 KKAD Cc1nc(-c2ccc(N3c4ccccc4C(c4ccccc4)(c4ccccc4)c4ccccc43)cc2)cc(-c2ccc(N3c4ccccc4C(c4ccccc4)(c4ccccc4)c4ccccc43)cc2)n1 2048543703 RSUUGFVARVOIRZ-UHFFFAOYSA-N 909.149 16.451 0 20 KKAD CN(C)[C@@H](c1ccccc1)[C@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1 209799580 KGAOVNMFMGIVJT-YADHBBJMSA-N 511.535 7.055 0 20 KKAD C[C@@H](Sc1nnc(N2CCCCC2)n1C[C@H]1CCCO1)C(=O)Nc1ccc(Cl)cc1C(F)(F)F 514393672 IVCFJFCPYLQVPW-GDBMZVCRSA-N 518.005 5.239 0 20 KKAD O=P1(O)Oc2c(-c3ccc4ccccc4c3)ccc3c2C2(CC3)CCc3ccc(-c4ccc5ccccc5c4)c(c32)O1 199295706 WKLKIYOIIMLVMH-UHFFFAOYSA-N 566.593 9.377 0 20 KKAD CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)CCc1nc(O)c2c3c(sc2n1)CCC3 514393136 OXTUAADFJCZXFE-UHFFFAOYSA-N 507.443 5.002 0 20 KKAD OCc1ccc[n+](/C(C(=S)Nc2ccccc2C(F)(F)F)=C(/O)c2cc(Cl)ccc2Cl)c1 916202150 GNQBCENDEGEYNR-UHFFFAOYSA-O 500.349 6.115 0 20 KKAD CC(C)c1cccc(C(C)C)c1NC(=S)/C(=C(/O)c1cccc(N2CCCC2=O)c1)[n+]1ccccc1 917608978 IPJWFKKJBXCKSL-UHFFFAOYSA-O 500.688 6.671 0 20 KKAD Cc1ccccc1C1(c2ccccc2C)O[PH](=O)OC(c2ccccc2C)(c2ccccc2C)[C@H]2OC(C)(C)O[C@@H]21 2048556808 RICHLNXJWGBHNT-ACHIHNKUSA-N 568.650 8.064 0 20 KKAD CC(=O)N(c1nc(CSc2nnc(N3CCOCC3)n2CC(C)C)cs1)c1c(C)cc(C)cc1C 514383167 HCYXUJNKHVWQKQ-UHFFFAOYSA-N 514.721 5.129 0 20 KKAD COc1cccc(NCc2nnc(S[C@@H](C)C(=O)Nc3ccc4c(c3)OCCCO4)n2C2CCCCC2)c1 514404112 ZCBCPGLEMLFZNJ-IBGZPJMESA-N 537.686 5.685 0 20 KKAD O=[N+]([O-])c1ccc(C(=C(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)cc1 136069395 SZWJHJKAKYAICN-UHFFFAOYSA-N 512.434 6.327 0 20 KKAD CC1=C([C@@H]2C=C3[C@H](CC[C@@]4(C)[C@@H]3CC[C@@H]4[C@H](C)CCCC(C)C)n3c(=O)n(-c4ccccc4)c(=O)n32)C[C@@H](O)C[C@@H]1O 605700371 PTIHYNIKYFVMFI-NQGHQWNKSA-N 575.794 5.944 0 20 KKAD CC(=O)N(c1nc(CSc2nc3sc(C)c(C)c3c(=O)n2C(C)C)cs1)c1c(C)cc(C)cc1C 514376370 JJMGEENYUFAQBK-UHFFFAOYSA-N 526.753 7.014 0 20 KKAD CCOc1cc(-c2nnc(S[C@@H](C)C(=O)Nc3ccccc3OC(F)F)o2)cc(OCC)c1OCC 514388248 MLGWCJKRHPLWEA-AWEZNQCLSA-N 523.558 5.653 0 20 KKAD COc1ccccc1NC(=O)[C@@H](C)Sc1nnc(-c2cc(OC)c(OC)c(OC)c2)n1C1CCCCC1 514404111 ZAWXCAXMCXCWHP-QGZVFWFLSA-N 526.659 5.604 0 20 KKAD CCCC(CCC)[C@H]1OC(C(C)(C)C2=N[C@H](c3ccccc3)[C@@H](C(CCC)CCC)O2)=N[C@@H]1c1ccccc1 2382215633 AQZVCIHETKFHMD-SEVDZJIVSA-N 530.797 9.523 0 20 KKAD COc1cccc([C@H](CNC(=O)CCc2c(C)nn(CC(C)C)c2C)c2c[nH]c3ccccc23)c1OC 514303816 OCNALJUESDHFPZ-SANMLTNESA-N 502.659 5.535 0 20 KKAD CCc1ccc(Cl)c(CC)c1NC(=O)c1cc(C2CC2)nc2c1c(C)nn2[C@@H]1CCS(=O)(=O)C1 514382500 NJUZODPGULCETG-QGZVFWFLSA-N 501.052 5.007 0 20 KKAD CC(C)(C)c1cc[n+](/C(C(=S)Nc2cc(Cl)cc(Cl)c2)=C(/O)c2ccc3c(c2)COC3)cc1 746020809 NUSUQZPWJITVCB-UHFFFAOYSA-O 500.471 6.932 0 20 KKAD O=C(O)c1ccc(-c2cc(-c3ccc(C(=O)O)c4ccccc34)cc(-c3ccc(C(=O)O)c4ccccc34)c2)c2ccccc12 642881192 GWOUWUOUMRYBIG-UHFFFAOYSA-N 588.615 9.242 0 20 KKAD c1ccc(P(C23C[C@H]4C[C@H](C2)C[C@@H](C3)C4)C23C[C@H]4C[C@H](C2)C[C@@H](C3)C4)c(N2Cc3ccc4c(c3-c3c(ccc5c3CCCC5)C2)CCCC4)c1 2332241228 KNNNMLMGYDRDNN-OOTHVRBSSA-N 679.973 11.676 0 20 KKAD CCCCn1c(CCC(=O)N2CCc3cc(OC)c(OC)cc3[C@H]2c2cccs2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 514292711 PFSCFUXCTWBXMD-XIFFEERXSA-N 652.839 5.043 0 20 KKAD Cc1cc(C)n([C@H](C)C(=O)Nc2ccc(NC(=O)N[C@H](c3nc(C4CC4)no3)C(C)C)cc2Cl)n1 524374016 NLYFTVKUNFQMJB-QRWLVFNGSA-N 500.003 5.132 0 20 KKAD CCCCCCOc1ccc(N(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1 1857788293 YQNJYFHYDNQADO-UHFFFAOYSA-N 503.278 8.641 0 20 KKAD C=CC(=O)Nc1cccc(C(=O)Nc2ccc3oc(-c4cccc5c(Br)cccc45)nc3c2)c1 2088604982 FRUYODROFFSRPR-UHFFFAOYSA-N 512.363 6.787 0 20 KKAD Cc1cccc(N/C(S)=C(/C(=O)c2ccc(NC(=O)C(C)(C)C)cc2)[n+]2ccc3c(c2)CCCC3)c1 27173147 IWYJQAHDQIVMDO-UHFFFAOYSA-O 500.688 6.197 0 20 KKAD O=C(/C(=C(\S)Nc1cccc(C(F)(F)F)c1)[n+]1cccc(CO)c1)c1ccc(Cl)c(Cl)c1 28782840 RDKDISHCFLTUJT-UHFFFAOYSA-O 500.349 5.843 0 20 KKAD COc1cccc(NCc2nnc(S[C@H](C)C(=O)c3[nH]c(C)c(C(C)=O)c3C)n2C2CCCCC2)c1 514401546 YQHOIYPQWLYFPX-LJQANCHMSA-N 509.676 5.915 0 20 KKAD O=C(N[C@H](c1cccs1)C1CC1)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 514403727 OOMPPTFDQPTUSC-IBGZPJMESA-N 506.999 5.089 0 20 KKAD Brc1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1cc(Br)c3c(oc4ccccc43)c1-2 1857523154 PYOPHLDTSBBWJC-UHFFFAOYSA-N 566.292 9.474 0 20 KKAD CCOC(=O)Nc1cc([C@H](CN[C@H](C)Cc2ccc(OC)cc2)/C(C(=O)O)=C(\C(=O)O)[C@H](CN[C@H](C)Cc2ccc(OC)cc2)c2ccc(O)c(NC(=O)OCC)c2)ccc1O 2048532496 WCATXTWYMPEQFN-FUUYTPCPSA-N 856.970 7.027 0 20 KKAD Cc1ncccc1NC(=O)c1ccc2c(c1)CCC[C@]1(C)C[C@@](O)(C(F)(F)F)CC[C@@]21Cc1ccccc1 96028753 VEVQYNBVSYQDBJ-IDZRBWSNSA-N 522.611 6.943 0 20 KKAD Fc1ccc(Nc2ncnc3cc(O[C@H]4CCOC4)c(NNc4cc5c(Nc6ccc(F)c(Cl)c6)ncnc5cc4O[C@H]4CCOC4)cc23)cc1Cl 2048529332 GFFMDQWKLRGXEW-VXKWHMMOSA-N 747.590 8.420 0 20 KKAD CCC(CC)n1c(COc2ccccc2Cl)nnc1SCC(=O)c1cc(C)n([C@@H]2CCS(=O)(=O)C2)c1C 514292598 MDKHCXPJHHZVFK-HXUWFJFHSA-N 565.161 5.625 0 20 KKAD CC[C@H]1CCCCN1C(=O)CSc1nnc(-c2ccccc2Cl)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 514293904 URMLBSVRIYHHGS-FQEVSTJZSA-N 551.116 5.269 0 20 KKAD CCC(=O)N([C@@H]1NCC[C@H]1C(=O)C[C@H](OC)[C@H](NC)[C@@H](C)CCC(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCC1c2ccccc2-c2ccccc21)C(C)C)[C@@](C)(C(=O)OC)[C@H](OC)c1ccccc1 1083802288 MIKWVPNNGOTBMJ-DECIHAGZSA-N 968.246 7.074 0 20 KKAD COc1ccc(NC(=O)c2cnc(-c3ccccc3)s2)cc1S(=O)(=O)Nc1ccccc1Cl 642542986 VITWPZRRAALFOQ-UHFFFAOYSA-N 500.001 5.525 0 20 KKAD CCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3cc(Br)ccc3-c3ccc(Br)cc32)cc1 164137084 VEVPFFNTCVXORC-UHFFFAOYSA-N 644.535 11.820 0 20 KKAD O=C(Nc1ccccc1OCc1cscn1)c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 503911652 QKRQLJPEXCPMQP-UHFFFAOYSA-N 500.001 5.429 0 20 KKAD CC[C@H](c1nnc(S[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)n1CCN1CCOCC1)N(C)C 514375854 WRFGBOQBLORXAW-RPWUZVMVSA-N 576.689 5.114 0 20 KKAD c1cn(-c2ccc(-c3cc(-c4ccc(-n5ccnc5)cc4)cc(-c4ccc(-n5ccnc5)cc4)c3)cc2)cn1 1848350021 SKSQXMCTBMPKSN-UHFFFAOYSA-N 504.597 7.245 0 20 KKAD C[C@@H](c1ccccc1)N(C(c1ccccc1)c1ccccc1)p1oc2c(c3c4c(ccc3o1)CCCC4)[C@@H]1CCCC[C@@H]1C=C2 2382215205 KGIVKEATSLHBFN-APPGGPFUSA-N 611.766 11.805 0 20 KKAD CCc1cccc(CC)c1NC(=O)[C@H](C)Sc1nnc(-c2cccc(S(=O)(=O)N(CC)CC)c2)o1 514395716 QUTIQELMUVTTSL-KRWDZBQOSA-N 516.689 5.011 0 20 KKAD CCCc1cc[n+](/C(C(=O)c2ccc(NC(C)=O)cc2)=C(/S)Nc2cccc(C(F)(F)F)c2)cc1 27078313 LUTOEFVDBYJLDC-UHFFFAOYSA-O 500.566 5.955 0 20 KKAD CC1=C[C@@H]2c3c(O)cc(-c4cc5ccc(O)cc5o4)cc3O[C@]3(c4ccc(O)c5c4OC(C)(C)C=C5)Oc4cc(O)ccc4[C@H](C1)[C@@H]23 44358289 GOBAQYCCUYZMJY-HGLYATPPSA-N 628.677 8.578 0 20 KKAD biogenic,in-vitro O=C(Nc1ccc(Oc2ccncc2)c(Cl)c1)c1cccc(S(=O)(=O)NCc2cccs2)c1 505727128 XMHMUOMOFFTELJ-UHFFFAOYSA-N 500.001 5.320 0 20 KKAD COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)CSc1nnc(-c3cccs3)n1C[C@@H]1CCCO1)CC2 514290862 CIDAGGVHBQQAAV-RBISFHTESA-N 576.744 5.469 0 20 KKAD CC(=O)N(c1nc(CSc2nc3ccccc3c(=O)n2CCN(C(C)C)C(C)C)cs1)c1ccccc1F 514291945 KPKGXAXMTNJMAA-UHFFFAOYSA-N 553.729 6.088 0 20 KKAD Cc1cc(C(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2C(C)C)c(C)n1[C@@H]1CCS(=O)(=O)C1 514293977 YJXMMEFIUIFQKQ-QGZVFWFLSA-N 541.526 5.586 0 20 KKAD C[C@H](Sc1nnc(-c2cccs2)n1C[C@@H]1CCCO1)c1nc(O)c2c3c(sc2n1)C[C@H](C)CC3 514293421 UQYGPWAZSHOSQW-ILXRZTDVSA-N 513.714 5.874 0 20 KKAD c1cncc(C2=C(c3cccnc3)SC(=C3SC(c4cccnc4)=C(c4cccnc4)S3)S2)c1 2048532904 OQILYPVDEWODPC-UHFFFAOYSA-N 512.710 7.705 0 20 KKAD O=C1CCCN1c1cccc(/C(O)=C(/C(=S)Nc2cccc(C(F)(F)F)c2)[n+]2cccc(O)c2)c1 912784855 VNAKHGHUGOCZDY-UHFFFAOYSA-O 500.522 5.149 0 20 KKAD Oc1ccc2ccc(OCCCCOc3ccc4ccc(OCCCCN5CCN(c6cccc7sccc67)CC5)cc4n3)cc2n1 669371627 KVKIZAUWWJSARG-UHFFFAOYSA-N 648.829 7.923 0 20 KKAD CC(=O)NCc1ccc(/C(O)=C(/C(=S)Nc2ccccc2-c2ccccc2)[n+]2ccc(C)cc2)s1 725764179 SIECCIBWDVBMHG-UHFFFAOYSA-O 500.669 5.970 0 20 KKAD CCc1cc[n+](/C(C(=S)NCCc2ccc(Cl)cc2Cl)=C(/O)c2cc(C)c(C)cc2C)cc1 726572917 KDDGRRUEQGUSCO-UHFFFAOYSA-O 500.515 6.812 0 20 KKAD O=Cc1ccc(C(=O)Nc2cc([C@H]3CCCCN3C(=O)c3cc4c(Cl)cncc4s3)[nH]n2)s1 1817481042 GPAPCNSYNYRIGA-MRXNPFEDSA-N 500.005 5.167 0 20 KKAD COC(=O)[C@H](Cc1ccc(OCCCc2ccc3c(n2)N(C(=O)OC(C)(C)C)CCC3)cc1)NC(=O)OCc1ccccc1 1848349984 MCADJMZBGJKPHM-LJAQVGFWSA-N 603.716 5.791 0 20 KKAD O=S1(=O)C(C2=Cc3ccc(N(c4ccccc4)c4ccccc4)cc3S2(=O)=O)=Cc2ccc(N(c3ccccc3)c3ccccc3)cc21 2332241165 UDKMSNRREWOKIQ-UHFFFAOYSA-N 664.808 9.583 0 20 KKAD CSc1cc(/C(O)=C(/C(=S)Nc2cccc3ccccc23)[n+]2ccc(C)cc2)ccc1NC(C)=O 917608159 XOBRHRGCLKLAKK-UHFFFAOYSA-O 500.669 6.439 0 20 KKAD COc1ccc(CCNc2nnc(S[C@H](C)c3nc(O)c4c(C)c(C)sc4n3)s2)cc1OC 514292258 LALJSJCHBQJICL-CYBMUJFWSA-N 503.675 5.390 0 20 KKAD Cc1ccc[n+](/C(C(=S)N[C@H](C)c2ccc(Cl)cc2Cl)=C(/O)c2cc(C)c(C)c(C)c2C)c1 726570392 MOTJFFDDTNMRFY-HXUWFJFHSA-O 500.515 7.385 0 20 KKAD CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OP(=O)(C[C@@H](O)CN1CCOCC1)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C 59530756 PDUVASMJZRPEOU-DXJNZMDBSA-N 501.689 5.827 0 20 KKAD Oc1nc(CSc2nnc(-c3c[nH]c4ccccc34)n2C[C@@H]2CCCO2)nc2sc3c(c12)CCCC3 514403538 MHYGTXOOWFPSFM-HNNXBMFYSA-N 518.668 5.487 0 20 KKAD Clc1ccc(-c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2)cc1Cc1ccc(O[C@H]2CCOC2)cc1 2048529049 CLWZPMAZGCTQOC-ACHIHNKUSA-N 575.532 8.177 0 20 KKAD CCC(CC)c1cc[n+](/C(C(=O)c2ccccc2Br)=C(/S)Nc2ccccc2F)cc1 24077795 PTZDVIJLMWBZRN-UHFFFAOYSA-O 500.457 6.830 0 20 KKAD COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)[C@@H](F)[C@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1 150353796 RAIBEZUVTIPFOJ-MDQANTRUSA-N 651.691 5.118 0 20 KKAD COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@@H](F)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1 150664429 DDOOVEXTSRBCMU-MHHBZGPPSA-N 675.717 5.701 0 20 KKAD CC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(CSc2nnc([C@H](C)N3CCCCC3)n2-c2ccccc2)cs1 514295654 CTEAVRZEPWVDAZ-IBGZPJMESA-N 586.709 7.266 0 20 KKAD O=C(Nc1nnc(-c2cccc(Cl)c2Cl)c(NC(=O)c2cccc(Cl)c2Cl)n1)c1cccc(Cl)c1Cl 1690154847 DLGAPUQPXJNKBT-UHFFFAOYSA-N 602.092 7.964 0 20 KKAD in-vitro COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@H](OC)[C@@H]2OP(N)OCCC#N)(c2ccccc2)c2ccc(OC)cc2)cc1 150657947 JNRCEINWHBMXKQ-RXMANBKJSA-N 785.795 5.153 0 20 KKAD Ic1ccc([B-](c2ccc(I)cc2)(c2ccc(I)cc2)c2ccc(I)cc2)cc1 202331819 MJVCCWIPWQIYOX-UHFFFAOYSA-N 822.820 5.482 0 20 KKAD CC(=O)O[C@H](C(=O)OC[C@H]1CN(C(=O)OC(C)(C)C)c2cc(OCc3ccccc3)c3ccccc3c21)c1ccccc1 261508387 RXBOMYABMHHBFX-DICHSLLOSA-N 581.665 7.105 0 20 KKAD CC(C)n1ncc2c(C(=O)N3CCC(c4nc5cc(Cl)ccc5o4)CC3)cc(-c3ccccc3)nc21 485401189 DZKIMBWMLWIMPG-UHFFFAOYSA-N 500.002 6.494 0 20 KKAD Cc1ccc(-c2nnc3n2CCCCC3)cc1NC(=O)C1CCN(C(=O)c2cccc3ccccc23)CC1 514388798 ZQGGAZNMRMJVAR-UHFFFAOYSA-N 507.638 5.624 0 20 KKAD O=C(CCc1nc2cc(Cl)ccc2s1)OCC(=O)N1N=C(c2ccco2)C[C@H]1c1cccs1 730607428 HOZOHEJRBBAWNA-KRWDZBQOSA-N 500.001 5.458 0 20 KKAD O=C1C[C@@H](c2ccc(O)c(-c3cc(-c4cc(=O)c5c(O)cc(O)cc5o4)ccc3O)c2)Oc2cc(O)cc(O)c21 85837403 VKNCMGHBUDEFFY-SANMLTNESA-N 540.480 5.067 0 20 KKAD CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@H]3[C@H]2CC[C@@]2(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@H]32)C1 1857790696 NAACPBBQTFFYQB-MVWUGDARSA-N 649.101 13.753 0 20 KKAD C[C@@H](Sc1nnc(COc2ccccc2Cl)n1C)c1nc2scc(-c3ccco3)c2c(=O)[nH]1 18329862 ITKLYJYSTLXIBC-GFCCVEGCSA-N 500.005 5.459 0 20 KKAD CCCCCCOc1c2cc(Br)sc2c(OCCCCCC)c2cc(Br)sc12 216322216 LKOMASMGOLNZER-UHFFFAOYSA-N 548.406 9.559 0 20 KKAD Oc1nc(CSc2nnc(CN3CCCCC3)n2-c2ccc(OC(F)F)cc2)nc2sc3c(c12)CCC3 514374448 COASMHBHNJQKKK-UHFFFAOYSA-N 544.653 5.346 0 20 KKAD Cc1cc(/C(O)=C(/C(=S)NCc2cccc(C(F)(F)F)c2)[n+]2ccc3c(c2)CCCC3)c(C)n1C 726570582 OIXWQCZQZALCTB-UHFFFAOYSA-O 500.610 5.828 0 20 KKAD COc1ccccc1-c1nc(C(=O)Nc2cccc(S(=O)(=O)Nc3ccccc3Cl)c2)cs1 621984550 PFDWZYWSCNWHJG-UHFFFAOYSA-N 500.001 5.525 0 20 KKAD Cc1ccc(S[C@@H]2O[C@@H]3CO[C@H](c4ccccc4)O[C@H]3[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1 2382215160 DDANYPHUIFTAQM-NXCKAMGCSA-N 554.708 7.097 0 20 KKAD COc1c(C(C)(C)C)cc([C@@H](c2cccc(OC(C)C)c2P(C2CCCCC2)C2CCCCC2)N(C)[S@](=O)C(C)(C)C)cc1C(C)(C)C 2382215195 HVRJTPRMARYUAT-XOCJQASRSA-N 698.051 11.333 0 20 KKAD O=C(CSc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)NC12CC3CC(CC(C3)C1)C2 514379989 GONMEUJWALNHBK-UHFFFAOYSA-N 582.773 5.373 0 20 KKAD COc1ccc(NC(C)=O)cc1NC(=O)[C@H](C)Sc1nnc(-c2ccc(OC)c(OC)c2)n1C1CCCCC1 514395115 CRQLGKZICBIGJZ-KRWDZBQOSA-N 553.685 5.554 0 20 KKAD O=C(NCCc1cnn(-c2ccccc2)c1)Nc1ccc2c(c1)CCC(=O)N2Cc1ccc(Cl)cc1 521061976 USCHXZONIODMTD-UHFFFAOYSA-N 500.002 5.369 0 20 KKAD O=C(CCc1nc2cc(Cl)ccc2s1)OCC(=O)N1N=C(c2cccs2)C[C@H]1c1ccco1 730609331 QLGKOWBJHFOGMU-KRWDZBQOSA-N 500.001 5.458 0 20 KKAD O=C(/C=C/c1ccccc1)OC[C@H]1O[C@H](OC(=O)/C=C/c2ccccc2)[C@H](OC(=O)/C=C/c2ccccc2)[C@@H](OC(=O)/C=C/c2ccccc2)[C@H]1OC(=O)/C=C/c1ccccc1 2171560597 IWDBRWBFTVEJEW-GATZNGNHSA-N 830.886 8.100 0 20 KKAD Cc1ccc(C2(c3ccc(C)cc3)c3cc(-n4c5ccccc5c5ccccc54)ccc3-c3ccc(-n4c5ccccc5c5ccccc54)cc32)cc1 201372565 MKOZLTYWWOHJAU-UHFFFAOYSA-N 676.863 12.861 0 20 KKAD O=Cc1ccccc1-c1cc(N(c2ccc(N(c3ccc(C=O)c(-c4ccccc4C=O)c3)c3ccc(C=O)c(-c4ccccc4C=O)c3)cc2)c2ccc(C=O)c(-c3ccccc3C=O)c2)ccc1C=O 1857795723 YDNLFJWPVWCCGP-UHFFFAOYSA-N 941.008 13.794 0 20 KKAD CC(C)OC(=O)OCO[P@](=O)(CO[C@H](C)Cn1cnc2c(NCNc3ncnc4c3ncn4C[C@@H](C)OC[P@@](=O)(OCOC(=O)O)OCOC(=O)OC(C)C)ncnc21)OC(C)C 2048529509 KQXHJIBWJYKKCY-JWGQYALHSA-N 934.791 5.724 0 20 KKAD CC(C)(C)c1cc(P(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cccc3c2[C@@]2(CCc4cccc(N)c42)CC3)cc(C(C)(C)C)c1 207545458 CLVXRNAJDUYJJS-GWHBCOKCSA-N 643.940 10.396 0 20 KKAD Cn1ccnc1[C@H](NC(=O)Nc1ccc(CC(=O)N2CCc3ccccc32)cc1)c1ccc(Cl)cc1 502590269 YRYUJTKCUVKQEI-AREMUKBSSA-N 500.002 5.116 0 20 KKAD CC[C@H](c1nnc(SCC(=O)Nc2c(C)nn(-c3ccc(C)cc3)c2C)n1-c1ccc(OC)cc1)N(C)C 514375180 MMQOQJUSTUZVRO-XMMPIXPASA-N 533.702 5.130 0 20 KKAD CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3csc(-c4cccc(OC)c4OC)n3)n2[C@@H](C)COC)c1 514375377 OKMMNJKNUUOXGC-IBGZPJMESA-N 617.819 5.616 0 20 KKAD CCOc1ccc(N/C(S)=C(/C(=O)c2ccc(Cl)c(Cl)c2)[n+]2ccc3c(c2)CCCC3)cc1 24077207 JWBDDOOJRIBIEV-UHFFFAOYSA-O 500.471 6.609 0 20 KKAD CC1(C)CC(=O)c2sc(NC(=O)c3ccc(C(=O)Nc4nc5c(s4)C(=O)CC(C)(C)C5)s3)nc2C1 109500234 LZFXYTCADJZHDU-UHFFFAOYSA-N 528.681 5.476 0 20 KKAD CCCCn1c(SCC(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]2c2ccccc2)nnc1[C@@H](CC)N(C)C 514374457 BWRZEQWRKLHKCO-YWEHKCAJSA-N 551.757 5.375 0 20 KKAD COc1ccc(C(OC[C@H]2O[C@@H](n3nnc4c(NC(=O)c5ccccc5)ncnc43)[C@@H](F)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1 725327054 WNVHABIJKVPLTQ-HZODXTMNSA-N 676.705 5.096 0 20 KKAD COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)C1CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC1)CC2 514292173 MPYQTZLSBKENTK-NDEPHWFRSA-N 588.648 5.298 0 20 KKAD CCOc1ccc(NC(=O)CSc2nnc(-c3cc(OCC)c(OCC)c(OCC)c3)o2)cc1OCC 514293338 TUJQRZIZXQVNMD-UHFFFAOYSA-N 531.631 5.461 0 20 KKAD COc1cccc(NCc2nnc(SCc3nc(O)c4c5c(sc4n3)CCC5)n2C2CCCCC2)c1 514300618 PYGYENLZUPNGAJ-UHFFFAOYSA-N 522.700 5.895 0 20 KKAD CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3nc4ccccc4s3)n2[C@H](C)COC)c1 514373917 AAGVDCZHFSJPCT-QGZVFWFLSA-N 531.729 5.085 0 20 KKAD c1ccc(C2(c3ccccc3)c3ccccc3-c3ccc(Nc4ccc(-c5cccc6c5sc5ccccc56)cc4)cc32)cc1 1857523183 ZVUOEMOEQPRZIN-UHFFFAOYSA-N 591.779 11.828 0 20 KKAD Cc1ccc(C(=O)Nc2cc(-n3cnc(CCC(=O)O)c3)cc(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1 2048518072 TYHVWEGAKNCVGR-UHFFFAOYSA-N 587.562 6.065 0 20 KKAD Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)N3CCC([C@@H]4C(=O)Nc5cc(Cl)ccc54)CC3)c12 524173087 KQDFFWDKSWVFCO-VWLOTQADSA-N 500.002 5.185 0 20 KKAD CC(C)(C)OC(=O)N1CCCC[C@H]1COc1nc2ccccc2nc1OC[C@H]1CCCCN1C(=O)OC(C)(C)C 100111048 DFSXUCNIFDOSRY-SZPZYZBQSA-N 556.704 5.967 0 20 KKAD COc1cccc(NCc2nnc(SCC(=O)N(C)[C@@H](C)c3ccc(F)cc3)n2C2CCCCC2)c1 514391681 PBYBGZURLITNRQ-IBGZPJMESA-N 511.667 5.855 0 20 KKAD COc1ccc(NC(=O)CSc2ccccc2C(=O)Nc2nc(CN3CCC(C)CC3)cs2)cc1OC 514379345 QTWLMXMWYZVEFD-UHFFFAOYSA-N 540.711 5.375 0 20 KKAD CCOc1cc(-c2nnc(S[C@@H](C)C(=O)Nc3ncc(Cl)cc3Cl)o2)cc(OCC)c1OCC 514382634 SXERQOQDZUGHCY-LBPRGKRZSA-N 527.430 5.754 0 20 KKAD Cc1ccccc1/C(O)=C(/C(=S)NCCc1ccc(Cl)cc1Cl)[n+]1ccc(C(C)(C)C)cc1 726572904 JMARQGKUEVTSRQ-UHFFFAOYSA-O 500.515 6.930 0 20 KKAD CCc1cc[n+](/C(C(=S)NCCc2ccc(Cl)cc2Cl)=C(/O)c2ccc(C(C)C)cc2)cc1 726573251 UHNZIEXGEITKOU-UHFFFAOYSA-O 500.515 7.010 0 20 KKAD O=C(Nc1nc(COc2ccccc2)cs1)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1 842516918 FBXUQPYVMOIHDI-UHFFFAOYSA-N 500.001 5.429 0 20 KKAD C[C@@H](NC(=O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1)c1ccccc1 206281909 JLGWZLJSEGANJP-VSAFNIFHSA-N 524.636 6.311 0 20 KKAD in-vitro C[C@@H]1C[C@@H](C)CN(c2nnc(SCc3nnc(-c4ccccc4Br)o3)n2Cc2ccco2)C1 514402606 CYTDAPLGZKXJAX-HZPDHXFCSA-N 529.464 5.507 0 20 KKAD CC(=O)N(c1ccc(Cl)cc1)c1nc(COC(=O)[C@]23CCC(=O)N2c2ccccc2S3)cs1 919037957 XKXGBKCTVNWYKU-HSZRJFAPSA-N 500.001 5.153 0 20 KKAD CC(=O)Nc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2C[C@@H]2CCCO2)CCCC4)c(C(F)(F)F)c1 514403282 XWBKOXQKBZWWML-INIZCTEOSA-N 580.654 5.224 0 20 KKAD CC(C)[C@H]1CN(c2cccc(C(F)(F)F)c2)C(C2=N[C@@H](C(C)C)CN2c2cccc(C(F)(F)F)c2)=N1 2332241091 HTZNQWGWICKGFA-FGZHOGPDSA-N 510.526 6.911 0 20 KKAD C[C@H](Sc1nnc(COc2ccc(Cl)cc2)n1C)c1nc2scc(-c3ccco3)c2c(=O)[nH]1 18329895 BHIVWXOMHRTAPS-LBPRGKRZSA-N 500.005 5.459 0 20 KKAD c1ccc2c(c1)Oc1cc(-c3cc4c5c(c3)Oc3ccccc3N5c3ccccc3O4)cc3c1N2c1ccccc1O3 149552576 LQIJYRYGPVWGLO-UHFFFAOYSA-N 544.566 10.716 0 20 KKAD Cc1sc2nc(CS[C@@H](C)C(=O)Nc3sc(-c4ccccc4)c(C)c3C(=O)N3CCOCC3)nc(O)c2c1C 514377819 KTLVSQBNYUHQEO-SFHVURJKSA-N 582.773 5.783 0 20 KKAD C[C@H](Sc1nnc(CN2CCCC2)n1Cc1ccccc1)C(=O)Nc1ccc(Cl)cc1C(F)(F)F 514392500 WXKUEYQBEMLFRF-INIZCTEOSA-N 524.012 5.714 0 20 KKAD CC(=O)N(c1nc(COC(=O)c2csc(-c3cnccn3)n2)cs1)c1c(C)cc(C)cc1Cl 728382971 ZMCUAXQXXTURBP-UHFFFAOYSA-N 500.005 5.368 0 20 KKAD Cc1ccc(NC(=S)/C(=C(/O)c2cccc(N3CCCC3=O)c2)[n+]2ccc(C(C)(C)C)cc2)c(C)c1 912801197 DGWABFAYWOJFCJ-UHFFFAOYSA-O 500.688 6.339 0 20 KKAD CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccc(Sc2ccc(O[P@@](=O)(CO[C@H](C)Cn3cnc4c(N)ncnc43)N[C@H](C)C(=O)OC(C)C)cc2)cc1 2048529261 DGGWBKQPFJPZSM-HWABQYRXSA-N 982.999 6.410 0 20 KKAD C[C@@H](c1ccccc1)n1c(SCc2nc(O)c3c4c(sc3n2)CCCC4)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 514291362 FJWJDOUQUQYOJS-FQEVSTJZSA-N 648.836 5.457 0 20 KKAD C[C@H](Sc1nnc(N2CCCC2)n1Cc1ccco1)C(=O)Nc1c(Cl)cc(Cl)cc1Cl 514394290 SFYVBIXCTSISKD-LBPRGKRZSA-N 500.839 5.599 0 20 KKAD O=C(Nc1ccccc1)NC1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)nn2-c2ccccc2)CC1 508326198 BGYVKSIMDPOHEV-UHFFFAOYSA-N 500.002 5.619 0 20 KKAD CCCCc1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccc(CO)cc4)c4ccc(CCCC)cc4)cc3)cc2)cc1 97972204 WUDZFGINAUFAIN-UHFFFAOYSA-N 630.876 12.471 0 20 KKAD O=C(NCc1ccc(Cn2cccn2)cc1)Nc1ccc2c(c1)CCC(=O)N2Cc1ccc(Cl)cc1 519501176 NSJRGNKYTAYUQF-UHFFFAOYSA-N 500.002 5.386 0 20 KKAD O=Cc1ccc(-c2ccc(C(=C(c3ccccc3)c3ccccc3)c3ccc(-c4ccc(C=O)cc4)cc3)cc2)cc1 1988187936 RQJMQFKYOMZCMC-UHFFFAOYSA-N 540.662 9.653 0 20 KKAD COc1ccc(CN(C)C(=O)CSc2nnc(-c3cc(OC)c(OC)c(OC)c3)n2C2CCCCC2)cc1 514374654 DQBDSUCEMVWYIB-UHFFFAOYSA-N 540.686 5.235 0 20 KKAD O=C(NCc1ccncc1)Nc1cccc(CNC(=O)N[C@H](c2ccccc2)c2ccc(Cl)cc2)c1 588979864 NXSBSYGJAURSCA-AREMUKBSSA-N 500.002 5.646 0 20 KKAD COc1cc(-c2nnc(SC[C@@H](O)COc3ccc(CCC(C)=O)cc3)n2C2CCCCC2)cc(OC)c1OC 514377558 ZVEAFDMPAYTYDA-DEOSSOPVSA-N 569.724 5.530 0 20 KKAD Cc1ccc(O)c[n+]1/C(C(=S)Nc1ccc(OC(C)C)cc1)=C(/O)c1ccccc1Br 726574238 OZMCHRFOUMGWQX-UHFFFAOYSA-O 500.438 5.861 0 20 KKAD CCCc1cc[n+](C(/C(O)=C2/N=C(C)C(C(=O)OC)=C2C)=C(/S)Nc2ccc3ccccc3c2)cc1 917610003 JMAGVRBWZQNEIP-UHFFFAOYSA-O 500.644 5.981 0 20 KKAD CCOC(=O)C1=C(COCCNC(=O)c2ccccc2C(=O)NCCOCC2=C(C(=O)OCC)[C@@H](c3ccccc3Cl)C(C(=O)OC)=C(C)N2)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl 2088642684 FYMYJBQRGDPKDG-ZAQUEYBZSA-N 947.866 5.789 0 20 KKAD COc1ccc(CNC(=S)/C(=C(/O)c2cc(Cl)ccc2Cl)[n+]2ccc3c(c2)CCCC3)cc1 916203105 VFJRBIUXNBBKFM-UHFFFAOYSA-O 500.471 6.169 0 20 KKAD CC(C)(C)OC(=O)N1C[C@@H](C(=O)N2CCC(c3ccccc3)CC2)[C@@]2(CCCc3cc(Br)ccc32)C1 97972240 BSKUHOUDEISYNX-YZNIXAGQSA-N 553.541 6.296 0 20 KKAD COc1cccc(NCc2nnc(S[C@H](C)C(=O)Nc3cc(NC(C)=O)ccc3OC)n2C2CCCCC2)c1 514395619 OQGSCUWEIIRSNM-GOSISDBHSA-N 552.701 5.490 0 20 KKAD Cc1ccc(F)c(NC(=S)/C(=C(/O)c2ccc(Br)cc2)[n+]2ccc(C(C)(C)C)cc2)c1 744117423 XDJICCYJOYGDOF-UHFFFAOYSA-O 500.457 6.805 0 20 KKAD CC(=O)N(c1ccc(Cl)cc1)c1nc(COC(=O)c2cccc(OCc3cscn3)c2)cs1 919022943 GDOKLWZEIMFXDU-UHFFFAOYSA-N 500.001 5.874 0 20 KKAD C[C@@H](NC(=O)c1cccc(C(=O)N[C@H](C)c2ccc3cc(O)ccc3c2)n1)c1ccc2cc(O)ccc2c1 1857776067 LGDHDGULDKZKTO-RTBURBONSA-N 505.574 5.781 0 20 KKAD C[C@H](N[P@](=O)(Oc1c(F)c(F)c(F)c(F)c1F)Oc1cccc2ccccc12)C(=O)OCC(C)(C)C 224178154 NDIBBBSETUDPIO-CEWPJNHJSA-N 531.414 6.669 0 20 KKAD COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)C1CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC1)CC2 514392890 GOLFXUHJOPOEBK-NDEPHWFRSA-N 552.593 5.749 0 20 KKAD CC1(C)COC(c2ccc(-c3ccc(-c4ccc(-c5ccc(C6OCC(C)(C)CO6)cc5)cn4)nc3)cc2)OC1 140660690 LNNYETWIFQYQQR-UHFFFAOYSA-N 536.672 7.621 0 20 KKAD COc1ccc(C(OC[C@@H]2O[C@H](n3ccc(NC(=O)c4ccccc4)nc3=O)[C@H](F)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1 256826162 RAIBEZUVTIPFOJ-DDSDYSBYSA-N 651.691 5.118 0 20 KKAD Oc1nc(CSc2nnc(SCc3nc(O)c4c5c(sc4n3)CCCC5)s2)nc2sc3c(c12)CCCC3 514375894 ZFFNHODZRVHMAN-UHFFFAOYSA-N 586.815 6.301 0 20 KKAD C[C@H](Sc1nnc(N2CCCCC2)n1C[C@@H]1CCCO1)C(=O)Nc1ccc(Cl)cc1C(F)(F)F 514393674 IVCFJFCPYLQVPW-HOCLYGCPSA-N 518.005 5.239 0 20 KKAD C[C@H](Sc1nnc(CN2CCCCC2)n1Cc1ccccc1)C(=O)Nc1cccc(Cl)c1Cl 514293376 UNZBOYVHOOOUSR-KRWDZBQOSA-N 504.487 5.738 0 20 KKAD CC(=O)OC[C@@H]1O[C@H](c2ccc(C)c(Cc3ccc(-c4ccc(F)cc4)s3)c2)[C@@H](CC(=O)O)[C@@H](CC(=O)O)[C@H]1CC(=O)O 2048529394 UXDCJBBGQVYBHR-SMKWPTQGSA-N 612.672 5.729 0 20 KKAD CCc1cccc[n+]1/C(C(=S)NCCc1ccc(Cl)cc1Cl)=C(/O)c1ccc(C(C)C)cc1 726573175 PATKQUJBYMRVED-UHFFFAOYSA-O 500.515 7.010 0 20 KKAD CC(C)Oc1ccc(/C(O)=C(/C(=S)Nc2ccc(F)c(Cl)c2)[n+]2ccc(C(C)(C)C)cc2)cc1 749656332 RQECDZBQCUMFGG-UHFFFAOYSA-O 500.059 7.175 0 20 KKAD C[C@H](Sc1nnc(-c2c[nH]c3ccccc23)n1C[C@@H]1CCCO1)C(=O)NC12CC3CC(CC(C3)C1)C2 514374319 ACJGWVDHPOCTIH-DDGJMQALSA-N 505.688 5.171 0 20 KKAD Cc1ccc(NC(=O)c2sc3[nH]c(CSc4nnc(C5CC5)n4C4CC4)nc(=O)c3c2C)c(C)c1 514382753 CXGXXUYHZHRNPO-UHFFFAOYSA-N 506.657 5.258 0 20 KKAD COc1cccc(NCc2nnc(S[C@H](C)C(=O)Nc3ccc4c(c3)OCCCO4)n2C2CCCCC2)c1 514404113 ZCBCPGLEMLFZNJ-LJQANCHMSA-N 537.686 5.685 0 20 KKAD O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)C(=O)N[C@@H](c1ccccc1)c1cccc(Cl)c1 518116567 VVCBDTVWPFZFBU-VWLOTQADSA-N 500.002 5.169 0 20 KKAD CCOCCCn1c(SCc2nc(O)c3c(C)c(C)sc3n2)nc2ccc(Br)cc2c1=O 514381536 INVKCTYDYFWNLG-UHFFFAOYSA-N 535.489 5.205 0 20 KKAD O=[PH]1OC(c2ccccc2)(c2ccccc2)[C@H]2OC3(O[C@@H]2C(c2ccccc2)(c2ccccc2)O1)c1ccccc1-c1ccccc13 2048556833 ZHCGATUMWIDIPZ-UWXQCODUSA-N 634.668 8.976 0 20 KKAD O=C(Nc1ccccc1OCc1cscn1)c1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1 503925180 GODGVHFRBJRUHE-UHFFFAOYSA-N 500.001 5.429 0 20 KKAD COc1cc(-c2noc(CSc3nnc(-c4cccs4)n3C[C@H]3CCCO3)n2)ccc1OC(F)F 514300733 SBLAHJWJLSGDJY-CQSZACIVSA-N 521.571 5.138 0 20 KKAD CCCNC(=O)CSc1nnc(SCc2csc(N(C(C)=O)c3ccc(C)c(C)c3)n2)s1 514376991 WCBRKUBLPJAUHU-UHFFFAOYSA-N 507.732 5.207 0 20 KKAD CC(C)(C)OC(=O)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(I)cc3CC[C@@H]12 1857792582 DWZSVIPACWODQK-NFBKMPQASA-N 557.425 5.055 0 20 KKAD COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(-c3ccc(-c4c[nH]c([C@@H]5CCCN5)n4)cc3)cc2)c[nH]1)C(C)C 165867464 BHLPGQSNBFUPQA-FMYROPPKSA-N 581.721 5.602 0 20 KKAD O=C(Nc1c(Br)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 2582925 XESWZNZRYDPKRH-UHFFFAOYSA-N 517.173 6.271 0 20 KKAD COCCOc1ccc(C(F)(F)F)cc1NC(=O)[C@H](C)Sc1nnc(CN2CCCC2)n1-c1ccccc1 514401751 CYAVJOZPQSPCLN-SFHVURJKSA-N 549.619 5.026 0 20 KKAD CCCCC[C@H]1CC[C@H](c2ccc(C(=O)OC[C@@H](OC(=O)c3ccc([C@H]4CC[C@H](CCCCC)CC4)cc3)c3ccccc3)cc2)CC1 575432036 KTIVHFRVDVVCHK-PIRCFUOSSA-N 650.944 12.150 0 20 KKAD CCCCCCC(CCCCCC)n1c2cc(Br)ccc2c2ccc(Br)cc21 2332240758 VJURLWMLNNLMDU-UHFFFAOYSA-N 507.354 9.801 0 20 KKAD CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)[C@@H](C)Sc2nnc(-c3cccs3)n2C2CC2)c1 514300408 OBUCKWIBFPVOCR-CQSZACIVSA-N 540.136 5.145 0 20 KKAD CC1=N/C(=C(/c2ccc(-c3cc(-c4ccc(/C(=C5\C=CC(C)=N5)c5ccc(C)[nH]5)cc4)cc(-c4ccc(/C(=C5/C=CC(C)=N5)c5ccc(C)[nH]5)cc4)c3)cc2)c2ccc(C)[nH]2)C=C1 2332240484 LSVHAFOZUPBRCS-GTYMHVDUSA-N 817.053 13.968 0 20 KKAD CCCCC(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)(C(=O)OC1CC(C)(C)N(C)C(C)(C)C1)C(=O)OC1CC(C)(C)N(C)C(C)(C)C1 95678933 FLPKSBDJMLUTEX-UHFFFAOYSA-N 685.047 9.096 0 20 KKAD CC(C)(c1ccc(OC[C@H]2CO2)cc1)c1ccc(C(C)(c2ccc(OC[C@@H]3CO3)cc2)c2ccc(OC[C@@H]3CO3)cc2)cc1 112972728 TVPNSPVSCKWFEU-LIVOIKKVSA-N 592.732 6.700 0 20 KKAD CC1(C)C(/C=C\C=C/C=C2\N(CCCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)=[N+](CCCCCC(=O)O)c2ccc3ccccc3c21 198756905 OHNKERIUPMLSIL-UHFFFAOYSA-O 705.941 9.476 0 20 KKAD C[C@@H]1C[C@@H](C)CN(c2nnc(S[C@H](C)C(=O)Nc3ncc(Cl)cc3Cl)n2Cc2ccco2)C1 514393669 ITPADBUPBCVGMF-RBSFLKMASA-N 509.463 5.223 0 20 KKAD CN(C)[C@@H](C1=C(P(C2CCCCC2)C2CCCCC2)CCC1)c1ccccc1P(C1CCCCC1)C1CCCCC1 2048541343 FCKXVXBJVYXVEV-KXQOOQHDSA-N 593.861 11.647 0 20 KKAD FC(F)(F)c1cccc(N2C[C@H](Cc3ccccc3)N=C2C2=N[C@@H](Cc3ccccc3)CN2c2cccc(C(F)(F)F)c2)c1 2332241048 ASMPGGSWZPDZNP-NSOVKSMOSA-N 606.614 8.084 0 20 KKAD Nc1ccc(-c2c(-c3ccc(N)cc3)c(-c3ccc(N)cc3)c(-c3ccc(N)cc3)c(-c3ccc(N)cc3)c2-c2ccc(N)cc2)cc1 138069208 NHWYHWCSDIIDAT-UHFFFAOYSA-N 624.792 9.182 0 20 KKAD COc1ccnc(C[S@](=O)c2nc3cc(OC(F)F)c(-c4cc5[nH]c([S@@](=O)Cc6nccc(OC)c6OC)nc5cc4OC(F)F)cc3[nH]2)c1OC 212585369 HTDAWOKDELVUAB-XWQGWOARSA-N 764.736 5.749 0 20 KKAD in-vitro CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)NCCONC(=O)CC[C@H](NC(=O)c5ccc(NCc6cnc7[nH]c(=N)nc(O)c7n6)cc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 2332240984 NGTQANRBZYETGY-ILNOSNRRSA-N 912.146 7.297 0 20 KKAD COC[C@@H](C)n1c(C)cc(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C[C@@H]2CCCO2)c1C 514292833 OMVMHFBWMQEHON-QUCCMNQESA-N 507.660 5.206 0 20 KKAD COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)C1CCN(C(=O)c3ccc(F)cc3F)CC1)CC2 514298861 ADZOMGGHEJVOIS-SANMLTNESA-N 526.605 5.070 0 20 KKAD C[C@H](N[P@@](=O)(Oc1c(F)c(F)c(F)c(F)c1F)Oc1cccc2ccccc12)C(=O)OCC(C)(C)C 224178200 NDIBBBSETUDPIO-DMUAQBGUSA-N 531.414 6.669 0 20 KKAD CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@@H](C)c3nnc(-c4ccccc4)o3)n2CC(C)C)c1 514383412 DFELNGQPBMAWHL-IBGZPJMESA-N 540.715 5.535 0 20 KKAD CC(=O)N1CCN(C[C@H](O)C[P@](=O)(O[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)CC1 407987057 WOJXCOPRZJDAKW-HHYKFCJTSA-N 542.742 5.659 0 20 KKAD COc1ccc(Oc2ccc(Cl)cc2NC(=O)Cc2csc(NC(=O)c3cccs3)n2)cc1 483862073 DUXJGBSYHBGPKM-UHFFFAOYSA-N 500.001 6.092 0 20 KKAD COc1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)c(OC)cc1Cl 514376586 CUFGSCDLEVJWJG-UHFFFAOYSA-N 541.375 5.069 0 20 KKAD Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)N(Cc3nnc(-c4ccccc4Cl)o3)C(C)C)CC2)c(C)c1 514376829 HRADMFPQISUKJZ-UHFFFAOYSA-N 545.105 5.153 0 20 KKAD CCc1cccc[n+]1/C(C(=S)N[C@@H](C)c1ccc(Cl)cc1Cl)=C(/O)c1cc(C)c(C)cc1C 726570308 LEFRFOQKIUCLGJ-IBGZPJMESA-O 500.515 7.331 0 20 KKAD COc1ccc(O[C@H]2O[C@@H](COCc3ccccc3)[C@H](O[C@H]3O[C@@H](COCc4ccccc4)[C@@H](O)[C@@H](O)[C@@H]3OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1 1857787935 XEEOIRLVLCPQPN-MMECXWSQSA-N 899.046 7.821 0 20 KKAD O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cc(-c2ccccc2)c(=O)n2c1sc1ccc(OC3CCCCC3)cc12 2048541315 BQZJTBOLNKPLGS-MHZLTWQESA-N 566.679 6.318 0 20 KKAD O=C(Nc1nc2ccccc2s1)c1ccc(N(Cc2ccc(F)cc2)C(=O)[C@H]2O[C@@H]2C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 221812113 YPJRQIDNSLCMCA-SVBPBHIXSA-N 635.504 6.934 0 20 KKAD CCOC(=O)c1sc2[nH]c([C@H](C)Sc3nnc(S[C@H](C)c4nc(=O)c5c(C)c(C(=O)OCC)sc5[nH]4)s3)nc(=O)c2c1C 514374327 AGFLOMBVWFOOOB-TXEJJXNPSA-N 678.865 5.811 0 20 KKAD CCc1sc(-c2nnc(CSc3nnc(-c4cccc(S(=O)(=O)N(CC)CC)c4)n3[C@H](C)COC)o2)cc1C 514382041 ZSCAQUHMVBBDQI-GOSISDBHSA-N 590.797 5.458 0 20 KKAD COc1ccc(N2C(=O)/C(=C/c3cccs3)N=C2SCC(=O)Nc2ccc(O)cc2)cc1Cl 759848062 FNEXMGJUZUGHLA-UNOMPAQXSA-N 500.001 5.231 0 20 KKAD CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(=O)c5ccccc5C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 1857776843 DNRPYEJJPBQNQB-LHDCJVGJSA-N 534.781 8.952 0 20 KKAD CC(Cc1ccccc1)(C1=N[C@H](c2ccccc2)C(c2ccccc2)(c2ccccc2)O1)C1=N[C@H](c2ccccc2)C(c2ccccc2)(c2ccccc2)O1 2382215255 DKXZWEBAHFFNLW-AWSIMMLFSA-N 714.909 11.463 0 20 KKAD O=C(Nc1cccc(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccccc1OCc1cscn1 675962265 DPNQYGSKQXJGRP-UHFFFAOYSA-N 500.001 5.429 0 20 KKAD CCc1cccc[n+]1/C(C(=S)N[C@H](C)c1ccc(Cl)cc1Cl)=C(/O)c1cc(C)c(C)cc1C 726570309 LEFRFOQKIUCLGJ-LJQANCHMSA-O 500.515 7.331 0 20 KKAD CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)N(Cc3nnc(-c4ccc(Cl)cc4)o3)C3CC3)CC2)cc1 514293582 SRGOPFLUUXGTON-UHFFFAOYSA-N 543.089 5.105 0 20 KKAD COc1ccc(NC(=O)c2cnc(-c3ccccc3)s2)cc1S(=O)(=O)Nc1ccc(Cl)cc1 642542636 MLFDMZFVHOBDHM-UHFFFAOYSA-N 500.001 5.525 0 20 KKAD CC(C)Cc1ccc(/C(O)=C(/C(=S)NC2CCN(C)CC2)[n+]2ccc(Cc3ccccc3)cc2)cc1 920393907 AKWUTJWPUZEOFL-UHFFFAOYSA-O 500.732 5.658 0 20 KKAD c1ccc(-c2cccc(N3C[C@H](C4CCCCC4)N=C3C3=N[C@@H](C4CCCCC4)CN3c3cccc(-c4ccccc4)c3)c2)cc1 2332241060 CCFZYXQFBVSKPU-XRSDMRJBSA-N 606.858 10.056 0 20 KKAD CC1(C)C(/C=C/C=C/C=C2/N(CCCCCC(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)=[N+](CCCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21 306120854 VWVHCEJBOVTQFP-UHFFFAOYSA-O 765.949 5.663 0 20 KKAD Cc1ccc(C(c2ccccc2)(c2ccccc2)N(C(=O)OCc2ccccc2)[C@H](CC(N)=O)C(=O)O)cc1 514277672 XEDRAXVRGRHLCZ-MUUNZHRXSA-N 522.601 5.254 0 20 KKAD CCOc1cc(-c2nnc(S[C@H](C)C(=O)Nc3ncc(Cl)cc3Cl)o2)cc(OCC)c1OCC 514382633 SXERQOQDZUGHCY-GFCCVEGCSA-N 527.430 5.754 0 20 KKAD O=P1(NS(=O)(=O)C(F)(F)F)Oc2c([Si](c3ccccc3)(c3ccccc3)c3ccccc3)cc3ccccc3c2-c2c(c([Si](c3ccccc3)(c3ccccc3)c3ccccc3)cc3ccccc23)O1 1988179722 JFHZUNGBPYBCBO-UHFFFAOYSA-N 996.164 8.733 0 20 KKAD CCCc1cc[n+](/C(C(=S)Nc2cccc(C(C)C)c2)=C(/O)c2cccc(N3CCCC3=O)c2)cc1 917614658 ZKSBJYJSDXXFON-UHFFFAOYSA-O 500.688 6.500 0 20 KKAD Cc1c(-n2c(S[C@@H](C)C(=O)N(C)C3CCCCC3)nnc2-c2ccccc2Cl)c(=O)n(-c2ccccc2)n1C 514302359 DHTHDUHKGBEFNY-FQEVSTJZSA-N 565.143 5.657 0 20 KKAD CC(C)(C)c1cc(-c2cc(-c3cc(C=O)c(O)c(C(C)(C)C)c3)cc(-c3cc(C=O)c(O)c(C(C)(C)C)c3)c2)cc(C=O)c1O 642881241 KHIRIXXJSQJHGV-UHFFFAOYSA-N 606.759 9.134 0 20 KKAD O=C(NC1CCCCC1)c1cc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)ccc1Cl 108398449 CQNDFXZPILQARQ-UHFFFAOYSA-N 500.002 5.903 0 20 KKAD CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)Nc3c(C)cc(C)cc3Cl)n2[C@H](C)COC)c1 514374588 WWVSFRGGLJKBSW-LJQANCHMSA-N 580.176 5.184 0 20 KKAD CCc1ccccc1N(C(C)=O)c1nc(CSc2nnc(-c3ccc(OC)c(OC)c3)n2CCCOC)cs1 514402103 FPZVVOMJKKRGSJ-UHFFFAOYSA-N 567.737 5.995 0 20 KKAD C=CC(=O)N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(NC(=O)CCN4CCC[C@H](n5nc(-c6ccc(Oc7ccccc7)cc6)c6c(N)ncnc65)C4)ncnc32)C1 1615637018 XBYYTUGHMGIAHF-ZPGRZCPFSA-N 881.014 8.482 0 20 KKAD CCCCn1c(SCC(=O)N2CCc3cc(OC)c(OC)cc3[C@H]2c2ccccc2)nnc1[C@@H](CC)N(C)C 514374456 BWRZEQWRKLHKCO-UFHPHHKVSA-N 551.757 5.375 0 20 KKAD CCN(Cc1ccc(OC)c(OC)c1)C(=O)CSc1nnc(COc2ccccc2Cl)n1C1CC1 514386697 YUSAKZPGZQOGIL-UHFFFAOYSA-N 517.051 5.003 0 20 KKAD O=C(Cc1csc(NC(=O)c2ccccc2)n1)OCc1csc(COc2ccc(Cl)cc2)n1 924834636 BNITWLRFFXNZSE-UHFFFAOYSA-N 500.001 5.370 0 20 KKAD CC1(C)C(/C=C/C=C/C=C/C=C2/N(CCCCCC(=O)O)c3ccc4ccccc4c3C2(C)C)=[N+](CCCCCC(=O)O)c2ccc3ccccc3c21 162726703 KGXPSNAKQYMWOO-UHFFFAOYSA-O 709.951 11.010 0 20 KKAD CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)CCNC(=O)C12CC3CC(CC(C3)C1)C2 514298643 DLJIPRLBMVWHFK-UHFFFAOYSA-N 533.669 5.398 0 20 KKAD COc1cccc(NCc2nnc(SCc3csc(N(C(C)=O)c4cccc(C(F)(F)F)c4)n3)n2C2CCCCC2)c1 514384967 YCTMCVYDCBMQQN-UHFFFAOYSA-N 616.735 7.856 0 20 KKAD CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)[C@H](C)SCc1nc(O)c2c(C)c(C)sc2n1 514390535 NGDNBVPGTHQIPO-ZDUSSCGKSA-N 527.499 5.429 0 20 KKAD C[C@H](Sc1nnc(-c2cccs2)n1C[C@H]1CCCO1)c1nc(O)c2c3c(sc2n1)C[C@H](C)CC3 514293431 UQYGPWAZSHOSQW-QLFBSQMISA-N 513.714 5.874 0 20 KKAD CCCC[C@H](CC)Cc1ccc(-c2c3ccsc3c(-c3ccc(C[C@H](CC)CCCC)o3)c3ccsc23)o1 2332240931 AUOGEFZFXOZPAA-PSWAGMNNSA-N 546.842 12.154 0 20 KKAD CCc1cccc[n+]1/C(C(=O)c1ccc(NC(C)=O)cc1)=C(/S)Nc1ccc(SC(F)F)cc1 27066800 CEEIRLYVRYDMAN-UHFFFAOYSA-O 500.616 5.861 0 20 KKAD O=C(CSc1nnc(-c2ccccc2Cl)n1C1CCCC1)N(Cc1cccs1)[C@H]1CCS(=O)(=O)C1 514299225 DDCDHTZVTGJTIM-SFHVURJKSA-N 551.159 5.083 0 20 KKAD CC1(C)COC(CC[C@@H](C(=O)N2C(=O)OC[C@@H]2c2ccccc2)[C@H](Nc2ccc(F)cc2)c2ccc(OCc3ccccc3)cc2)(c2ccc(F)cc2)OC1 575629576 SSIGGKAYSRVTOU-MHEUVVKCSA-N 746.851 9.740 0 20 KKAD O=C(Nc1cc(C(=O)N2CCCCC2)ccc1Cl)c1cn(Cc2ccccc2)nc1-c1cccnc1 588808283 MBRFAEQESUAMIT-UHFFFAOYSA-N 500.002 5.525 0 20 KKAD COc1cccc(NCc2nnc(S[C@H](C)C(=O)Nc3cccc(C(C)=O)c3)n2C2CCCCC2)c1 514300153 KOJKMXDBBHZBTI-LJQANCHMSA-N 507.660 5.726 0 20 KKAD Clc1ccc(CSCc2cc(SCc3ccc(Cl)cc3Cl)nc(-c3ccccn3)n2)cc1 12961584 KKUYVHPYWUWAEB-UHFFFAOYSA-N 518.922 8.225 0 20 KKAD C[C@@]1(OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)O[C@@H](COC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 100028349 QJZSLTLDMBDKOU-XKJABPBFSA-N 580.589 5.267 0 20 KKAD O=C(NCc1ccc(N2CCc3ccccc3C2)nc1)Nc1ccc(OCc2ccccn2)c(Cl)c1 520127861 HGKVRGLHCVQKGK-UHFFFAOYSA-N 500.002 5.593 0 20 KKAD COc1ccccc1N(C(C)=O)c1nc(COC(=O)c2csc(-c3ccc(Cl)cc3)n2)cs1 16458102 KSYVJLWIIPWPIU-UHFFFAOYSA-N 500.001 5.970 0 20 KKAD O=C(/C(=C(\S)Nc1cccc(Cl)c1)[n+]1ccc2c(c1)CCCC2)c1cccc(Br)c1 24078937 YNWJGWDMHIVKOK-UHFFFAOYSA-O 500.869 6.320 0 20 KKAD CCCOc1nc(SCC(=O)c2ccc(Br)cc2)nc(C)c1Cc1ccc(Cl)cc1 15444082 OZSUWIGWSIRZGB-UHFFFAOYSA-N 505.865 6.556 0 20 KKAD COc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)n2C2CCCCC2)cc1OC 514374741 GWFOODNFLPBKFB-FQEVSTJZSA-N 576.723 5.385 0 20 KKAD CCOc1cc(-c2nnc(SCC(=O)NC34CC5CC(CC(C5)C3)C4)o2)cc(OCC)c1OCC 514374974 IZOBCHAKHKFVCI-UHFFFAOYSA-N 501.649 5.110 0 20 KKAD COc1ccc(CN(c2nn(CC(F)F)c3c(Br)ccc(Cl)c23)S(=O)(=O)C2CC2)cc1 1857792721 ONAYYKWSMXNXDV-UHFFFAOYSA-N 534.810 5.225 0 20 KKAD O=C(C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)N1CCC[C@@H](c2nc3ccccc3s2)C1 514292397 KWCUEONCEAZGLN-QGZVFWFLSA-N 538.522 5.410 0 20 KKAD CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CSCc1nc(O)c2c3c(sc2n1)CCCC3 514380481 NUWMNPJUECQFOQ-UHFFFAOYSA-N 538.617 5.015 0 20 KKAD COCCCn1c(SCc2csc(N(C(C)=O)c3ccc(C)c(C)c3)n2)nnc1-c1ccc(OC)c(OC)c1 514385225 DLVCZXXIDNJDNV-UHFFFAOYSA-N 567.737 6.049 0 20 KKAD CCC(CC)c1cc[n+](/C(C(=S)N[C@H]2C[C@H]3CC[C@H]2C3)=C(/O)c2cccc(Br)c2)cc1 912843802 XRSOUPHYTGXWTM-NYDSKATKSA-O 500.526 6.630 0 20 KKAD COC(=O)c1sc2[nH]c(CSc3nnc(-c4ccc(OC)c(OC)c4)n3C3CCCCC3)nc(=O)c2c1C 514375715 VPFAIQVNZSVRSM-UHFFFAOYSA-N 555.682 5.153 0 20 KKAD N[C@@H](CCC(=O)N[C@H](CSC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(CC(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 1857776678 ONRPQKKYGVSVNZ-SZAHLOSFSA-N 751.814 5.208 0 20 KKAD CCCn1c(SCC(=O)Nc2cc(OCC)c(N3CCOCC3)cc2OCC)nnc1-c1cccc(C)c1 514291103 DMWSYDFXNYAQTG-UHFFFAOYSA-N 539.702 5.028 0 20 KKAD COc1cc2nccc(Oc3cccc(N(C(=O)C4(C(N)=O)CC4)c4ccc(F)cc4)c3)c2cc1OC 2048532447 QUMQCLSNILOPFI-UHFFFAOYSA-N 501.514 5.114 0 20 KKAD c1cc2ccc1-c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)-c1ccc-2cc1 169516866 KOSJMHFAWQDZFH-UHFFFAOYSA-N 608.784 13.336 0 20 KKAD O=C(O)c1ccc2nc(-c3cc(-c4nc5ccc(C(=O)O)cc5[nH]4)cc(-c4nc5ccc(C(=O)O)cc5[nH]4)c3)[nH]c2c1 2332240480 LAYWXXBYZXCNDE-UHFFFAOYSA-N 558.510 5.411 0 20 KKAD CCn1c(S[C@@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2OCCOC)nnc1-c1cccs1 514394470 OIQDQKKDZDYSMG-ZDUSSCGKSA-N 500.568 5.190 0 20 KKAD Cn1c([C@H](NC(=O)N2CCC(c3nc4cc(Cl)ccc4o3)CC2)c2ccccc2)nc2ccccc21 523937184 FWXLFCWDOTUHLZ-RUZDIDTESA-N 500.002 6.047 0 20 KKAD COc1ccc(NC(=O)N2CCc3c(sc4c3C(c3ccccc3Cl)=NCc3nnc(C)n3-4)C2)cc1 1481922 DDJKTQDAEYPACV-UHFFFAOYSA-N 519.030 5.240 0 20 KKAD in-man Brc1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccc(Br)cc3)cc2)cc1 201007077 NYVHIVXLYASJTH-UHFFFAOYSA-N 570.328 10.151 0 20 KKAD O=C(CSc1nnc(-c2cccs2)n1C[C@@H]1CCCO1)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 514291374 FJZUSLFBLHGMKA-SFHVURJKSA-N 596.200 5.135 0 20 KKAD O=C(c1ccc(N2c3ccccc3Sc3ccccc32)cc1)c1ccc2c(c1)c1cc(C(=O)c3ccc(N4c5ccccc5Sc5ccccc54)cc3)ccc1n2-c1ccc(F)cc1 1857791512 VLMPACVVIDQFAU-UHFFFAOYSA-N 864.039 15.254 0 20 KKAD CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)C[C@H](CN(C)C)N(C)C 59278053 FLQWVKVFYFDVMR-XMMPIXPASA-N 602.139 5.697 0 20 KKAD Cc1sc2nc([C@@H](C)Sc3nnc(-c4cccc(S(=O)(=O)N5CCCCC5)c4)o3)nc(O)c2c1C 514292305 LTCBBEDRBUAAKN-OAHLLOKOSA-N 531.685 5.092 0 20 KKAD COc1ccc(-c2nnc(S[C@H](C)C(=O)N(c3nccs3)C3CCCCC3)n2C[C@H]2CCCO2)cc1 514393122 OGIDQOHVOOVGBF-XMSQKQJNSA-N 527.716 5.436 0 20 KKAD C[C@@H](Sc1nnc(N2CCCC2)n1Cc1ccco1)C(=O)Nc1c(Cl)cc(Cl)cc1Cl 514394289 SFYVBIXCTSISKD-GFCCVEGCSA-N 500.839 5.599 0 20 KKAD COCCCn1c(S[C@H](C)C(=O)Nc2c(C)nn(C)c2C)nc2scc(-c3ccccc3Cl)c2c1=O 514401047 KHIMTNXNGQSSRR-MRXNPFEDSA-N 546.118 5.285 0 20 KKAD O=[P@]1(NS(=O)(=O)C(F)(F)F)OC2=C(c3c4c(cc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c3O1)CCCC4)[C@@H]1CCCC[C@@H]1C=C2c1cc(-c2ccccc2)cc(-c2ccccc2)c1 1988181057 FFWFNZMWPCWHCU-JMVHPEGTSA-N 946.040 15.471 0 20 KKAD CC(C)N(C(C)C)[C@H]1C(Nc2c(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(=O)c2=O)[C@@H]1N(C(C)C)C(C)C 2332241205 BMGKCVZEPCRSHL-GOTSBHOMSA-N 562.599 5.833 0 20 KKAD c1csc(-c2nnc(SCCCSc3nnc(-c4cccs4)n3C[C@H]3CCCO3)n2C[C@H]2CCCO2)c1 514385230 DPYDMOLCUUHLTJ-RTBURBONSA-N 574.823 5.959 0 20 KKAD c1cc(-c2ccc(N(c3ccc(-c4ccncc4)cc3)c3ccc(-c4ccc(N(c5ccc(-c6ccncc6)cc5)c5ccc(-c6ccncc6)cc5)cc4)cc3)cc2)ccn1 642881165 DAAJQAOBJZZWLH-UHFFFAOYSA-N 796.978 14.541 0 20 KKAD O=C(Cc1csc(COc2ccc(Cl)cc2)n1)Nc1nc(-c2ccc3c(c2)OCCO3)cs1 45549952 SJZFUCBDIYEZOV-UHFFFAOYSA-N 500.001 5.451 0 20 KKAD C[C@H]1C[C@@H](C)CN(c2nnc(SCc3nnc(-c4ccccc4Br)o3)n2Cc2ccco2)C1 514402608 CYTDAPLGZKXJAX-IYBDPMFKSA-N 529.464 5.507 0 20 KKAD CCC(CC)c1cc[n+](/C(C(O)=c2ccc3c(c2)CCC(=O)N=3)=C(/S)Nc2cc(C)cc(C)c2)cc1 912806244 HRRLAKIYEBDLIU-UHFFFAOYSA-O 500.688 5.121 0 20 KKAD Cc1c(C)c(S(=O)(=O)NC(=N)NCCCC[C@H](C(=O)O)N(C)C(=O)OCC2c3ccccc3-c3ccccc32)c(C)c2c1OC(C)(C)C2 575629002 DMYRTAYAYQTZHC-SSEXGKCCSA-N 676.836 5.632 0 20 KKAD COc1ccc([C@@H]2SC[C@H](NC(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OCC3c4ccccc4-c4ccccc43)[C@H]2C(=O)O)c(OC)c1 1911530825 BKUFCMLAJDLDFR-SIBFEXGNSA-N 733.884 6.280 0 20 KKAD CC(C)OC(=O)OCO[P@](=O)(CO[C@H](C)Cn1cnc2c(NCNc3ncnc4c3ncn4C[C@@H](C)OC[P@](=O)(OCOC(=O)OC(C)C)OC(C)C)ncnc21)OCOC(=O)O 2048529510 KQXHJIBWJYKKCY-VONXTIJZSA-N 934.791 5.724 0 20 KKAD COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C 163760744 XQOBFRSIHBMNMC-PLGQPLIWSA-N 646.810 5.730 0 20 KKAD CC(=O)N(c1cccc(Cl)c1)c1nc(CSc2nnc(N3CCC[C@@H](C)C3)n2Cc2ccco2)cs1 514392968 JDCPMNOKFDYXJS-QGZVFWFLSA-N 543.118 6.243 0 20 KKAD CC(C)(C)C(N1[C@H]2c3ccccc3-c3ccccc3[C@@H]2N(C(C(C)(C)C)C(C)(C)C)[PH]1=O)C(C)(C)C 2048556757 AJGGZKINTULJBI-UIOOFZCWSA-N 508.731 9.378 0 20 KKAD CC(=O)N(c1nc(CSc2nnc(CN3CCCCC3)n2-c2ccc(OC(F)F)cc2)cs1)c1cccc(C)c1C 514375431 PYYLHGWOMGDVHY-UHFFFAOYSA-N 598.745 6.905 0 20 KKAD Cc1cc[n+](/C(C(=S)NCCc2ccc(Cl)cc2Cl)=C(/O)c2cc(C)c(C)c(C)c2C)cc1 726572598 DAWZBUKRRUJOOB-UHFFFAOYSA-O 500.515 6.867 0 20 KKAD Fc1ccccc1-c1cc(CN(Cc2c[nH]c(-c3ccccc3F)c2)Cc2c[nH]c(-c3ccccc3F)c2)c[nH]1 2048529267 DLTICWZOCJDRAY-UHFFFAOYSA-N 536.601 8.292 0 20 KKAD CCOC(=O)C1=C(COCCNC(=O)c2ccccc2C(=O)NCCOCC2=C(C(=O)OCC)[C@H](c3ccccc3Cl)C(C(=O)OC)=C(C)N2)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl 2088642682 FYMYJBQRGDPKDG-LQDDJWCHSA-N 947.866 5.789 0 20 KKAD O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccccc1OCc1ccc(Cl)cc1 14906601 OIGKUNWRUDDTEO-UHFFFAOYSA-N 500.001 5.429 0 20 KKAD CCc1cccc[n+]1/C(C(=S)N[C@@H](C)c1ccc(Cl)cc1Cl)=C(/O)c1ccc(C(C)C)cc1 726569092 ACGNJQIZUDKPGZ-SFHVURJKSA-O 500.515 7.529 0 20 KKAD CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N[P@@](=O)(CO[C@H](C)Cn3cnc4c(N)ncnc43)Oc3ccccc3)ncnc21)Oc1ccccc1 2048529642 TXNDCOABGTWAKP-FTPLTARZSA-N 821.773 5.859 0 20 KKAD COc1ccc(COC[C@H]2SC[C@@H](OCc3ccc(OC)cc3)[C@@H]2OCc2ccc(OC)cc2)cc1 140746511 KWLLFYPUPOAQRZ-NLDZOOGBSA-N 510.652 5.515 0 20 KKAD O=C(C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)N(Cc1nnc(-c2ccc(Cl)cc2)o1)C1CC1 514377555 ZSVHYZBXVHLTDC-UHFFFAOYSA-N 569.898 5.289 0 20 KKAD CC(C)c1cc(C(C)C)c(-c2cc3cc([N+](=O)[O-])ccc3c3c2OP(=O)(O)Oc2c(-c4c(C(C)C)cc(C(C)C)cc4C(C)C)cc4cc([N+](=O)[O-])ccc4c2-3)c(C(C)C)c1 210984554 OVLNZSKDTWNWTF-UHFFFAOYSA-N 842.970 15.422 0 20 KKAD Brc1ccc2c(c1)-c1cc(Br)ccc1C21c2ccc(Br)cc2-c2cc(Br)ccc21 498051299 NLGSEROEASXLNY-UHFFFAOYSA-N 631.987 9.080 0 20 KKAD COc1cc(-c2nnc(S[C@@H](C)C(=O)Nc3ccnn3C(C)C)n2C2CCCCC2)cc(OC)c1OC 514293845 UHNRTWZIQQNCEC-KRWDZBQOSA-N 528.679 5.373 0 20 KKAD CC(C)(C)C(=O)Nc1ccc(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C[C@H]2CCCO2)cc1 514298111 UYQJSTPANAVBAG-HXUWFJFHSA-N 517.655 5.565 0 20 KKAD c1ccc([C@@H]2N=C(C3(C4=N[C@@H](c5ccccc5)[C@@H](c5ccccc5)O4)CCCCCC3)O[C@@H]2c2ccccc2)cc1 1988179733 JNZPQMLXKMPYDX-PSWJWLENSA-N 540.707 9.150 0 20 KKAD O=S1(=O)NS(=O)(=O)c2c(-c3ccc4ccccc4c3)cc3ccccc3c2-c2c1c(-c1ccc3ccccc3c1)cc1ccccc21 198016275 ITGYMDVHGTWSIO-UHFFFAOYSA-N 647.777 9.281 0 20 KKAD Cc1sc2nc([C@H](C)Sc3nnc(S[C@H](C)c4nc(O)c5c(C)c(C)sc5n4)s3)nc(O)c2c1C 514291777 IIIQHQOTUXCQKB-TXEJJXNPSA-N 562.793 6.899 0 20 KKAD Cc1cc(C)cc(N/C(S)=C(/C(=O)c2ccc(N3CCCC3=O)cc2)[n+]2ccc(C(C)(C)C)cc2)c1 27185362 VRVZMIZJXYCJSH-UHFFFAOYSA-O 500.688 6.066 0 20 KKAD CCn1c(SCC(=O)c2cc(C)n([C@@H]3CCS(=O)(=O)C3)c2C)nnc1-c1ccc(C(C)(C)C)cc1 514374507 DILZUKWFKQGDMJ-OAQYLSRUSA-N 514.717 5.015 0 20 KKAD Cc1cccc(C)c1NC(=O)CNC(=O)[C@@H](C)Sc1nc2sc(C)c(C)c2c(=O)n1C1CCCC1 514375653 UKPPYUKNBIYYCP-GOSISDBHSA-N 512.701 5.042 0 20 KKAD COc1cc(NC(=O)c2ccccc2SCC(=O)NC23CC4CC(CC(C4)C2)C3)c(OC)cc1Cl 514377359 SCERXKOOALWQBY-UHFFFAOYSA-N 515.075 5.787 0 20 KKAD CC(C)(C)c1ccc(-c2cc3c(c(-c4c(O)c(-c5ccc(C(C)(C)C)cc5)cc5c4CCCC5)c2O)CCCC3)cc1 2048541402 IQGHFQRJCGFATR-UHFFFAOYSA-N 558.806 10.451 0 20 KKAD Cc1nc(Nc2ncc(F)c(-c3ccc4nc(C)n(C(C)C)c4c3)n2)ccc1C(=O)N1CCC(NC2CC2)CC1 2090597404 FDSYOFCVZBGPOV-UHFFFAOYSA-N 542.663 5.325 0 20 KKAD CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)Nc1cc(N2CCCC2=O)ccc1Cl 642502578 MQQVVMOMYDGMIN-UHFFFAOYSA-N 500.002 5.983 0 20 KKAD Cc1ccc(O)c[n+]1/C(C(=S)Nc1cccc(C(F)(F)F)c1)=C(/O)c1ccc(Cl)cc1Cl 920483550 XMTTYEVMAZJTHM-UHFFFAOYSA-O 500.349 6.637 0 20 KKAD COc1cccc(NCc2nnc(SCC(=O)c3cc(C)n([C@@H]4CCS(=O)(=O)C4)c3C)n2C2CCCCC2)c1 514298914 BGQGIEZCMZKDJW-HSZRJFAPSA-N 571.769 5.157 0 20 KKAD CC(C)c1ccc(CSc2nnc(SCC(=O)N(Cc3cccs3)[C@@H]3CCS(=O)(=O)C3)s2)cc1 514299166 BAZYJPJIKRXPLC-LJQANCHMSA-N 553.822 5.323 0 20 KKAD COc1cccc(NCc2nnc(S[C@@H](C)c3nc(O)c4c(C)c(C)sc4n3)n2C2CCCCC2)c1 514384907 WKLBGSJYYGBMIN-KRWDZBQOSA-N 524.716 6.584 0 20 KKAD O=C(c1ccc(C(F)(F)F)cc1)N1CCC(C(=O)N(Cc2nnc(-c3ccc(Cl)cc3)o2)C2CC2)CC1 514393076 MXNOJSUOVFWJEF-UHFFFAOYSA-N 532.950 5.452 0 20 KKAD O=C(CSc1nnc(N2CCCCC2)n1C[C@@H]1CCCO1)N1N=C(c2cccs2)C[C@H]1c1cccs1 514393102 NQMMZUVUEHNSDK-ICSRJNTNSA-N 542.756 5.040 0 20 KKAD Cc1cc[n+](/C(C(=S)N[C@@H](C)c2ccc(Cl)cc2Cl)=C(/O)c2cc(C)c(C)c(C)c2C)cc1 726569105 APXPOSXVOROMGC-FQEVSTJZSA-O 500.515 7.385 0 20 KKAD CN(CCCNC(=S)/C(=C(/O)c1ccc2c(c1)CCC2)[n+]1ccc(C(C)(C)C)cc1)c1ccccc1 726571037 CNPGLTVCGGYCPP-UHFFFAOYSA-O 500.732 6.088 0 20 KKAD CNC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@@H]1CCC[C@@H](NC(=O)c2ccc(Br)s2)C1 2048541409 PGSKODUPOMCUEJ-IAGOWNOFSA-N 538.471 5.196 0 20 KKAD Cc1ccc(N/C(S)=C(/C(=O)c2ccc(NC(=O)C(C)(C)C)cc2)[n+]2ccc3c(c2)CCCC3)cc1 27201620 LNZIKGFDKBCXJX-UHFFFAOYSA-O 500.688 6.197 0 20 KKAD O=Cc1ccc(C(=O)N2CCCC[C@@H]2c2cc(NC(=O)c3cc4c(Cl)cncc4s3)n[nH]2)s1 1817679952 ZRWDLBCXMYUDSJ-MRXNPFEDSA-N 500.005 5.167 0 20 KKAD COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)N2N=C(c3ccco3)C[C@H]2c2cccs2)n1 69323282 ZVQLVFJDGYEXAW-INIZCTEOSA-N 500.005 5.258 0 20 KKAD COc1ccc(C[C@@H](C)NC[C@@H](Nc2cc([C@@H](O)CN[C@H](C)Cc3ccc(OC)cc3)ccc2O)c2ccc(O)c(NC=O)c2)cc1 212596406 XWHIFWOMBHPOAH-WRKFRVQISA-N 642.797 5.312 0 20 KKAD CCCc1cc[n+](/C(C(=S)NCCc2ccc(Cl)cc2Cl)=C(/O)c2ccc(CC)cc2)cc1 726572632 FVQUSLYEWBEUHV-UHFFFAOYSA-O 500.515 6.839 0 20 KKAD O=C(CSc1nnc(C2CC2)n1Cc1ccco1)N(Cc1ccccc1)c1nc2c(s1)CCCC2 514385560 MKFUMAQVPYQLSX-UHFFFAOYSA-N 505.669 5.458 0 20 KKAD CCOc1cc(-c2nnc(S[C@@H](C)C(=O)N3CCC[C@@H]3c3cccs3)o2)cc(OCC)c1OCC 514395381 JCQCQPCYRHKPHV-FUHWJXTLSA-N 517.673 5.839 0 20 KKAD C[Si](C)(c1ccccc1)c1cc2ccccc2c2c1O[PH](=O)Oc1c([Si](C)(C)c3ccccc3)cc3ccccc3c1-2 2048556790 NMKWPNLNZWBFFK-UHFFFAOYSA-N 600.803 7.466 0 20 KKAD C=CC(=O)N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(NCCC(=O)N4CCC[C@@H](n5nc(-c6ccc(Oc7ccccc7)cc6)c6c(N)ncnc65)C4)ncnc32)C1 215568007 PPDQAMODZKHBII-MPQUPPDSSA-N 881.014 8.482 0 20 KKAD CCOc1cc(-c2nnc(S[C@H](C)C(=O)N[C@@H](C)c3ccc(F)cc3)o2)cc(OCC)c1OCC 514292993 QKYBGSAIODPXPJ-JKSUJKDBSA-N 503.596 5.430 0 20 KKAD COc1ccccc1NC(=O)Cc1nc(COC(=O)c2cnc(-c3ccccc3Cl)s2)cs1 747950429 FIQHJHBTTXBBEK-UHFFFAOYSA-N 500.001 5.467 0 20 KKAD c1ccc([Si](c2ccccc2)(c2ccccc2)c2ccc(-c3ccc(-c4ccc([Si](c5ccccc5)(c5ccccc5)c5ccccc5)cc4)cc3)cc2)cc1 200584435 KIGXXTRUJYDDKP-UHFFFAOYSA-N 747.102 7.775 0 20 KKAD CCOc1cc(-c2nnc(S[C@H](C)C(=O)N[C@H](C)c3ccc(F)cc3)o2)cc(OCC)c1OCC 514292992 QKYBGSAIODPXPJ-HZPDHXFCSA-N 503.596 5.430 0 20 KKAD COc1ccc(C)cc1NC(=O)[C@@H](Sc1nnc(N2CCCCC2)n1C[C@@H]1CCCO1)c1ccccc1 514393178 QCEKZXWSUQJNSZ-DHLKQENFSA-N 521.687 5.237 0 20 KKAD COc1ccc(CN/C(S)=C(/C(=O)c2ccc(Cl)c(Cl)c2)[n+]2ccc3c(c2)CCCC3)cc1 24079374 FVJLXGOXXPAXSD-UHFFFAOYSA-O 500.471 5.897 0 20 KKAD c1cc(-c2ccc(C(c3ccc(-c4ccncc4)cc3)(c3ccc(-c4ccncc4)cc3)c3ccc(-c4ccncc4)cc3)cc2)ccn1 169574167 JTVXUFJCXRDJSY-UHFFFAOYSA-N 628.779 10.317 0 20 KKAD CC[C@H](c1nnc(SCc2cnc(-c3ccc(C(C)C)cc3)s2)n1CCN1CCOCC1)N(C)C 514375760 VPKZYZPBNLDJLO-HSZRJFAPSA-N 514.765 5.162 0 20 KKAD COC(=O)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2ccccc12 1503886566 RZRLAVKGQDVDJU-UHFFFAOYSA-N 511.588 6.158 0 20 KKAD c1cc2ccc1-c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)-c1ccc-2cc1 1857789900 WGYDELDXZJCAJB-UHFFFAOYSA-N 532.686 11.669 0 20 KKAD c1cncc(COc2ccc(-c3ccncc3)cc2-c2cc(-c3ccncc3)ccc2OCc2cccnc2)c1 642881332 PQXRXTNIBXCCMG-UHFFFAOYSA-N 522.608 7.426 0 20 KKAD Cc1sc2nc([C@@H](C)Sc3nnc(S[C@H](C)c4nc(O)c5c(C)c(C)sc5n4)s3)nc(O)c2c1C 514291778 IIIQHQOTUXCQKB-VXGBXAGGSA-N 562.793 6.899 0 20 KKAD O=C(CCCCCCCCC(=O)Oc1c(Br)cc(Br)cc1C(=O)O)Oc1c(Br)cc(Br)cc1C(=O)O 195950636 IZRFHAFCQIKRQO-UHFFFAOYSA-N 758.048 7.765 0 20 KKAD COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CN3CCCC3)n2Cc2ccccc2)cc1OC 514290805 BZLJFVWVXHGCJP-VWLOTQADSA-N 602.786 5.471 0 20 KKAD COc1cc(-c2nnc(SCC(=O)N(C)Cc3cccs3)n2C2CCCCC2)cc(OC)c1OC 514291826 HFXWXYWGIWKJJR-UHFFFAOYSA-N 516.689 5.288 0 20 KKAD CCc1ccc(OCc2nnc(SCC(=O)c3cc(C)n([C@H]4CCS(=O)(=O)C4)c3C)n2[C@@H](C)c2ccccc2)cc1 514291550 GVTFZZHRJURTDE-NVQXNPDNSA-N 592.787 5.782 0 20 KKAD C[N+](C)=c1ccn(/C(C(=S)N[C@H]2C[C@H]3CC[C@H]2C3)=C(/O)c2ccc(OCc3ccccc3)cc2)cc1 730440481 QBUVIXDMXGQQSF-DPPGTGKWSA-O 500.688 5.088 0 20 KKAD Nc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C=O)cc4)ccc2n3-n2c3ccc(-c4ccc(N)cc4)cc3c3cc(-c4ccc(C=O)cc4)ccc32)cc1 2048532786 PVYCVHOHEBQHAI-UHFFFAOYSA-N 722.848 11.671 0 20 KKAD CCOc1ccc(-n2c(=O)c3ccc(Cl)cc3n3c(CN[C@H](c4ccccc4)C4CC4)nnc23)cc1 553000005 ZUEHLSACDPPMQH-AREMUKBSSA-N 500.002 5.326 0 20 KKAD CCOc1ccc(OCC)c(NC(=S)/C(=C(/O)c2ccc(OC)c(Cl)c2)[n+]2cccc(C)c2)c1 726964510 ZJMLZLMSXSAZJR-UHFFFAOYSA-O 500.040 6.065 0 20 KKAD CC(C)(C)OC(=O)N1C[C@]2(C(=O)O)CN(C(=O)OCC3c4ccccc4-c4ccccc43)C[C@]2(c2ccccc2)C1 953089941 JOFBNROICOCKKZ-SAIUNTKASA-N 554.643 5.511 0 20 KKAD O=C(/C(=C(\S)Nc1ccccc1Cl)[n+]1ccc2c(c1)CCCC2)c1ccccc1Br 24076474 ZXJOMKYTSZCIAF-UHFFFAOYSA-O 500.869 6.320 0 20 KKAD CCCC[C@H](CC)Cc1sc(-c2c3cc([Sn](C)(C)C)sc3c(-c3cc(Cl)c(C[C@H](CC)CCCC)s3)c3cc([Sn](C)(C)C)sc23)cc1Cl 1857791255 VXLARDDMGOLESE-YGYNXYSASA-N 973.484 15.488 0 20 KKAD C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O[C@H]1CCCCN1C(=O)OCc1ccccc1 514269630 NHEGGHUEJVVAIV-KMRXNPHXSA-N 528.605 5.606 0 20 KKAD O/C(=C(/C(=S)Nc1ccc(Cl)cc1)[n+]1ccc2c(c1)CCCC2)c1ccccc1Br 916204121 NXZQPBLREKDUMT-UHFFFAOYSA-O 500.869 6.592 0 20 KKAD Cc1ccc(C(c2ccccc2)(c2ccccc2)N(C(=O)OCC2c3ccccc3-c3ccccc32)[C@H](CC(N)=O)C(=O)O)cc1 514277666 JXFPVFRDERGWPM-PGUFJCEWSA-N 610.710 6.867 0 20 KKAD CCCC[C@H](CC)Cc1ccc(-c2c3cc([Sn](C)(C)C)oc3c(-c3ccc(C[C@@H](CC)CCCC)s3)c3cc([Sn](C)(C)C)oc23)s1 1988178564 DDAQRPJWHQOKOD-ZVSOGOKVSA-N 872.458 13.244 0 20 KKAD O=C(C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)N(Cc1cccs1)Cc1cccs1 69866850 ZLEZPHGNSUIWSY-UHFFFAOYSA-N 500.011 6.322 0 20 KKAD O=C(c1cc(Cc2nnc(O)c3ccccc23)ccc1F)N1CCN(C(=O)c2cc(Cc3nnc(O)c4ccccc34)ccc2F)CC1 1690154852 FYNNYPQKUUOJBO-UHFFFAOYSA-N 646.654 5.042 0 20 KKAD Cc1ccc(N(c2ccc(C)cc2)c2ccc(C=Cc3ccc(-c4ccc(C=Cc5ccc(N(c6ccc(C)cc6)c6ccc(C)cc6)cc5)cc4)cc3)cc2)cc1 1857776801 OSQXTXTYKAEHQV-UHFFFAOYSA-N 749.014 15.868 0 20 KKAD CCCCCCc1ccc(-c2c3cc([Sn](C)(C)C)sc3c(-c3ccc(CCCCCC)s3)c3cc([Sn](C)(C)C)sc23)s1 1988178580 TZVXHUVIWSCYLW-UHFFFAOYSA-N 848.486 12.909 0 20 KKAD O=Cc1ccc(-c2cc3c(cc2-c2ccc(C=O)cc2)OCCOCCOc2cc(-c4ccc(C=O)cc4)c(-c4ccc(C=O)cc4)cc2OCCOCCO3)cc1 1988187942 VTZGTZDLVDJVIB-UHFFFAOYSA-N 776.838 8.867 0 20 KKAD COCCOc1ccc(C(F)(F)F)cc1NC(=O)CSc1nnc([C@H](C)N(C)C)n1-c1ccc(Cl)cc1 514291361 DPUUWAPJJXAXCT-HNNXBMFYSA-N 558.026 5.318 0 20 KKAD C[C@@H](O[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](O)[C@@H]1N=[N+]=[N-])[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C 150340967 BPJMKNVMUZHIFM-MJMGSJJXSA-N 672.735 5.519 0 20 KKAD COc1cc(-c2nnc(S[C@@H](C)c3nc(O)c4c5c(sc4n3)C[C@H](C)CC5)o2)cc(OC)c1OC 514375452 QSDNSRYIAYPJCO-NEPJUHHUSA-N 514.629 5.451 0 20 KKAD CCOc1ccc([C@@H](CNC(=O)CC23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)c2c[nH]c3ccccc23)cc1OC 514390072 XAFXUPGQEYETNN-CVAHGBJLSA-N 502.655 5.545 0 20 KKAD CC(C)=CC/C=C(\C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C 255259147 PHLXREOMFNVWOH-DNQFHFKUSA-N 604.869 5.130 0 20 KKAD Cc1cccc(C(C)C)c1NC(=O)[C@H](C)Sc1nnc(-c2c[nH]c3ccccc23)n1C[C@H]1CCCO1 514290757 ALMMXJDQJPJOPO-VQTJNVASSA-N 503.672 6.157 0 20 KKAD Cc1ccc[n+](/C(C(=S)NCCc2ccc(Cl)cc2Cl)=C(/O)c2cc(C)c(C)c(C)c2C)c1 726573110 MAOGLFHPQCASAJ-UHFFFAOYSA-O 500.515 6.867 0 20 KKAD CC(C)OC/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1 2048529371 HYEVSBFMAWTGND-IDOMTICXSA-N 500.958 5.253 0 20 KKAD CC(C)c1cccc(C(C)C)c1NC(=O)CSc1nnc(CN2CCCCC2)n1Cc1ccccc1 514374782 HHTCZABQJRDBHQ-UHFFFAOYSA-N 505.732 6.290 0 20 KKAD c1ccc(-c2cc(-c3ccccc3)cc(N3C[C@H](C4CCCCC4)N=C3C3=N[C@@H](C4CCCCC4)CN3c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c2)cc1 2332241150 RJSWEFQIIHYKSF-YWSWRHJRSA-N 759.054 13.390 0 20 KKAD Nc1ccc(C2=CC(c3ccc(N)cc3)=C3C=Cc4c(-c5ccc(N)cc5)cc(-c5ccc(N)cc5)c5c4[C@@H]3C2=CC5)cc1 2088642666 GKNNZVARYXIKNG-KDXMTYKHSA-N 568.724 8.493 0 20 KKAD CC(C)[C@H](NC(=O)CSc1nnc(-c2ccc(OC(F)F)cc2)o1)c1ccc2c(c1)OCCCO2 514386015 ZJDOWXIRAZKIRS-NRFANRHFSA-N 505.543 5.105 0 20 KKAD CC(C)(C)c1ccc(-n2c3ccc(C(c4ccccc4)(c4ccccc4)c4ccccc4)cc3c3cc(C(c4ccccc4)(c4ccccc4)c4ccccc4)ccc32)cc1 164720919 XUPHFLNNUVKICJ-UHFFFAOYSA-N 784.059 14.847 0 20 KKAD CC(=O)Nc1cccc(NC(=O)[C@@H](Sc2nnc(CN3CCCCC3)n2Cc2ccccc2)C(C)C)c1 514404310 BLRMVDMFIHAFEL-SANMLTNESA-N 520.703 5.026 0 20 KKAD COC(=O)C1=C(C)/C(=C(O)/C(=C(/S)Nc2ccc(Cl)nc2)[n+]2ccc(C(C)(C)C)cc2)N=C1C 727159475 GDJLCIYJQJYPGQ-UHFFFAOYSA-O 500.044 5.222 0 20 KKAD CCCC[C@H](CC)Cn1c2cc(-n3c4ccccc4c4ccccc43)ccc2c2ccc(-n3c4ccccc4c4ccccc43)cc21 2332240754 UKSGTBGSBGTJRP-PMERELPUSA-N 609.817 12.205 0 20 KKAD CCOC(=O)C1CCN(C(=O)[C@@H](C)Sc2nnc(COc3ccc(CC)cc3)n2[C@@H](C)c2ccccc2)CC1 514293306 SXRBANMEKNHFRE-FCHUYYIVSA-N 550.725 5.311 0 20 KKAD CC(C)(C)c1cc[n+](/C(C(=S)Nc2ccc(Cl)cc2Cl)=C(/O)c2ccc3c(c2)COC3)cc1 746021186 SLPYGKZEFMWRNW-UHFFFAOYSA-O 500.471 6.932 0 20 KKAD Cc1cccc(C)c1N1C[C@H](C2CCCCC2)N=C1C1=N[C@@H](C2CCCCC2)CN1c1c(C)cccc1C 2332241124 NANTUNKHSMPFPA-LOYHVIPDSA-N 510.770 7.955 0 20 KKAD O=C(/C(=C(\S)Nc1cccc(Cl)c1)[n+]1ccc(Cc2ccccc2)cc1)c1ccc2c(c1)CCO2 27195135 NOAREOKQOBPUEX-UHFFFAOYSA-O 500.043 6.204 0 20 KKAD CCc1cc[n+](/C(C(=O)c2ccc(OC)cc2OC)=C(/S)Nc2cccc(Br)c2)cc1 27296005 ACFQZEMVTRCIRH-UHFFFAOYSA-O 500.438 5.367 0 20 KKAD CCc1cc[n+](/C(C(=S)N[C@H](C)c2ccc(Cl)cc2Cl)=C(/O)c2ccc3c(c2)CCO3)cc1 726569854 KUUPMLVKFJOZDY-MRXNPFEDSA-O 500.471 6.340 0 20 KKAD Ic1ccc(-n2c3ccc(I)cc3c3cc(I)ccc32)cc1 2332241031 XWOBSIVFQUMWKA-UHFFFAOYSA-N 620.997 6.598 0 20 KKAD CN(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)Nc1ccc2c(c1)CCC(=O)N2C 519197733 PNLAAEMRPIAVSZ-UHFFFAOYSA-N 500.002 5.766 0 20 KKAD COc1cc(-c2cc3nc(Cc4nc5cc(Cl)ccc5s4)[nH]c(=O)c3s2)cc(OC)c1OC 614443037 ONRFTGHTABLOJC-UHFFFAOYSA-N 500.001 5.531 0 20 KKAD COc1cccc(CN(C)C(=O)CSc2nnc(-c3cc(OC)c(OC)c(OC)c3)n2C2CCCCC2)c1OC 514375732 UYGAXMFGYLPPCH-UHFFFAOYSA-N 570.712 5.244 0 20 KKAD COC(=O)C1=C(C)/C(=C(O)/C(=C(/S)Nc2ccccc2-c2ccccc2)[n+]2cccc(O)c2)N=C1C 725762570 CBRJIUBHTNLTSJ-UHFFFAOYSA-O 500.600 5.248 0 20 KKAD Brc1nn([C@@H]2CCCCO2)c2ccc(-c3ncn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)cc12 115831260 IKTCSAUEARYYCW-PMERELPUSA-N 590.525 7.597 0 20 KKAD CC(=O)NCCCc1ccc(-c2csc(NC(=O)C3CCN(c4ncnc5sc(C)c(C)c45)CC3)n2)cc1 514300889 RVRXOIUPLSALRT-UHFFFAOYSA-N 548.738 5.355 0 20 KKAD CC(=O)N(c1nc(CSc2nnc(N3CCC(C)CC3)n2C[C@H]2CCCO2)cs1)c1c(C)cc(C)cc1Cl 514392935 IDBMPWYXDMFAHM-JOCHJYFZSA-N 575.204 6.397 0 20 KKAD CCCc1cc[n+](/C(C(=S)N[C@H](C)c2ccc(Cl)cc2Cl)=C(/O)c2ccc(CC)cc2)cc1 726570313 LKCZPPZIIJDWRW-GOSISDBHSA-O 500.515 7.358 0 20 KKAD O=C(Nc1cc(-c2nnc3n2CCCCC3)ccc1Cl)[C@@H]1CC(=O)N(c2cccc3ccccc23)C1 514339409 NOQOYJYFTNWHLW-HXUWFJFHSA-N 500.002 5.470 0 20 KKAD O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)[C@@H](Oc1ccc(Cl)cc1)c1ccccc1 520972565 BOCHQTCGCWCRFP-NRFANRHFSA-N 500.001 5.356 0 20 KKAD O=C1O[C@]2(c3cc(I)c(O)cc3Oc3c2cc(I)c(O)c3I)c2ccccc21 161389501 FTDDXUMZCFYCNY-FQEVSTJZSA-N 709.999 5.480 0 20 KKAD CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3nc4ccccc4s3)n2[C@@H](C)COC)c1 514373916 AAGVDCZHFSJPCT-KRWDZBQOSA-N 531.729 5.085 0 20 KKAD COc1cc(P(C2CCCCC2)C2CCCCC2)c(-c2c(P(C3CCCCC3)C3CCCCC3)cc(OC)nc2OC)c(OC)n1 162181723 LFNJYLCOFOJLPL-UHFFFAOYSA-N 668.840 9.723 0 20 KKAD CC1(C)c2ccccc2N(c2ccc(S(=O)(=O)c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc2)c2ccccc21 1542033338 SPPLEVHTUMPNLQ-UHFFFAOYSA-N 590.748 9.726 0 20 KKAD c1ccc(-c2nc(-c3cccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)c3)nc(-n3c4ccccc4c4ccccc43)n2)cc1 222475679 RJBADEIGCDDRKG-UHFFFAOYSA-N 656.865 7.680 0 20 KKAD COc1cc(-c2nnc(SCc3nc(O)c4c5c(sc4n3)CCC5)n2C2CCCCC2)cc(OC)c1OC 514290828 ANDAYBONPOGWQA-UHFFFAOYSA-N 553.710 5.967 0 20 KKAD CCOc1cc(-c2nnc(SCC(=O)Nc3ncc(C(F)(F)F)cc3Cl)o2)cc(OCC)c1OCC 514381841 AHKZHKDBIJJGMO-UHFFFAOYSA-N 546.955 5.731 0 20 KKAD CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nnc(S[C@H](C)C(=O)c3[nH]c(C)c(C(C)=O)c3C)s2)c1C 514401353 VBHIGBJZVCCULK-IYBDPMFKSA-N 532.713 5.560 0 20 KKAD CCN1/C(=C/C=C/C=C/C2=[N+](CC)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21 201168886 PXBFNXDUSGQEAR-UHFFFAOYSA-N 511.733 9.203 0 20 KKAD CCN(Cc1nc(O)c2ccccc2n1)C(=O)NC[C@@H](c1ccccc1Cl)c1c[nH]c2ccccc12 514435090 JUSTYZOMWWCCGG-NRFANRHFSA-N 500.002 5.834 0 20 KKAD c1ccc2c(c1)-c1ccccc1C2(c1ccc(-n2c3ccccc3c3ccccc32)cc1)c1ccc(-n2c3ccccc3c3ccccc32)cc1 150644033 GFEWJHOBOWFNRV-UHFFFAOYSA-N 648.809 12.244 0 20 KKAD COCCn1c(SCC(=O)N(Cc2cccc(OC)c2)C23CC4CC(CC(C4)C2)C3)nnc1-c1ccncc1 514292283 LLVFLHTXVDRUEX-UHFFFAOYSA-N 547.725 5.085 0 20 KKAD Cc1c(-c2cc(C(=O)O)cc(C(=O)O)c2)c(-c2cc(C(=O)O)cc(C(=O)O)c2)c(C)c(-c2cc(C(=O)O)cc(C(=O)O)c2)c1-c1cc(C(=O)O)cc(C(=O)O)c1 2048532826 TZBCUZVRECJNMG-UHFFFAOYSA-N 762.632 6.557 0 20 KKAD CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N[P@](=O)(CO[C@H](C)Cn3cnc4c(N)ncnc43)Oc3ccccc3)ncnc21)Oc1ccccc1 2048529645 TXNDCOABGTWAKP-JVGRFQTLSA-N 821.773 5.859 0 20 KKAD O=C(/C(=C(\S)Nc1ccc(Oc2ccccc2)cc1)[n+]1cccc(CO)c1)c1ccc([N+](=O)[O-])cc1 28780822 ATYUGFXZRMAEGQ-UHFFFAOYSA-O 500.556 5.218 0 20 KKAD CCc1cccc[n+]1/C(C(=S)NCCc1ccc(Cl)cc1Cl)=C(/O)c1ccc2c(c1)CCO2 726573385 ZACLDIQLCNEDDA-UHFFFAOYSA-O 500.471 5.822 0 20 KKAD Cc1cc(-c2cccc(Cl)c2)ccc1NC(=O)NCc1cccc(NC(=O)NCc2ccncc2)c1 727030736 YDUAWVWSNFFPIN-UHFFFAOYSA-N 500.002 6.354 0 20 KKAD C/C=C1\CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1[C@H](Cc1cn2c(c3nc4ccccc4c1-3)C[C@@H]1C(C(=O)OC)=CO[C@@H](C)[C@@H]1C2)C(=O)OC 1857791619 QWAUBSSAJRGKPX-UNSKZYEFSA-N 684.837 6.784 0 20 KKAD CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)[C@@H](O)c1cccc2c1OCO2 59530759 OLVSZADYJVTJMU-MHRYKUAZSA-N 508.636 7.554 0 20 KKAD CCCC[C@H](Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(S(N)(=O)=O)cc1 642882616 SPXDINGKMPTZDT-VWLOTQADSA-N 502.721 6.286 0 20 KKAD CC(=O)NCCc1ccc(C(=O)/C(=C(/S)Nc2c(C)cccc2C)[n+]2ccc3c(c2)CCCC3)cc1 27079784 ZLLYMQOZYBWXOJ-UHFFFAOYSA-O 500.688 5.199 0 20 KKAD COc1ccccc1NC(=O)CSc1nnc(CN2CCCCC2)n1-c1ccccc1C(F)(F)F 514294243 ZUZBSQFBAILTHI-UHFFFAOYSA-N 505.566 5.011 0 20 KKAD COc1cccc(NCc2nnc(SCC(=O)N3N=C(c4ccco4)C[C@@H]3c3ccco3)n2C2CCCCC2)c1 514304426 TUVOQXFAOJQTCJ-XMMPIXPASA-N 560.680 6.060 0 20 KKAD O=C(CSc1ccccc1C(=O)Nc1ccc(NC(=O)NC[C@@H]2CCCO2)cc1)NCC1CCCCC1 514394006 FCWLGRQQOKSWEQ-QHCPKHFHSA-N 524.687 5.028 0 20 KKAD Cc1ccc(O)c[n+]1/C(C(=S)N[C@@H](C)c1ccc(Cl)cc1Cl)=C(/O)c1cc2ccccc2o1 726571933 ZKQNWAMYVUTABL-HNNXBMFYSA-O 500.427 6.603 0 20 KKAD Cc1ccc(C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@@]2(c3ccc(C)c(Cc4ccc(-c5ccc(F)cc5)s4)c3)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1 2048529141 KKYLHWCPLSFCDL-WFRHMMMJSA-N 903.031 5.190 0 20 KKAD CCN(C(=O)CSc1nnc(CNc2cccc(C(F)(F)F)c2)n1C1CCCCC1)c1c(O)nc(=O)n(Cc2ccccc2)c1N 514383679 IMAYFECNTCGVJT-UHFFFAOYSA-N 656.735 5.452 0 20 KKAD Cc1nc(-c2ccc([C@@H](C)NC(=O)C3CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)cc2)cs1 514390392 ILYPTVDASKQTRK-MRXNPFEDSA-N 537.629 5.415 0 20 KKAD O=C(c1c2c(nc3ccccc13)/C(=C\c1ccc(Cl)cc1)CC2)N1CCC(C(=O)N2CCCC2)CC1 514401726 CMMXYTPJXMRPJJ-QOCHGBHMSA-N 500.042 5.850 0 20 KKAD N#C/C(=C/c1ccc(Cl)cc1)C(=O)O[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1 111082016 VBNMZJWNYNDCID-TWMGVTGTSA-N 540.757 5.841 0 20 KKAD Cc1nc(C(=O)NCC(=O)OCc2ccccc2)c(OCc2ccccc2)c2ccc(Oc3ccccc3)cc12 114016491 AZEYBAORCRYHQC-UHFFFAOYSA-N 532.596 6.388 0 20 KKAD Cc1ccc(F)c(NC(=S)/C(=C(/O)c2ccccc2Br)[n+]2ccc(C(C)(C)C)cc2)c1 744115133 CBLJJFXOFCSVCC-UHFFFAOYSA-O 500.457 6.805 0 20 KKAD CC(=O)N(c1nc(COC(=O)c2cnc(-c3ncccn3)s2)cs1)c1c(C)cc(C)cc1Cl 750193039 LSYBIFMXTNZZPD-UHFFFAOYSA-N 500.005 5.368 0 20 KKAD COc1cc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2ccccc2Oc2ccnc(Cl)n2)ccc1C 98178462 ZMDHAJXBUHSOIP-UHFFFAOYSA-N 521.021 6.044 0 20 KKAD N[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 138160167 UAFRRXZZFZVSHX-ZOHVZMGWSA-N 539.672 5.643 0 20 KKAD