smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COc1cccc(C(=O)Nc2ccccc2C(=O)O[C@H](C)C(=O)c2cccc(Cl)c2)c1 992480 BSGRYGKGTTWVNW-OAHLLOKOSA-N 437.879 5.029 0 50 IKAA CSc1nnc2c(n1)O[C@@H](c1ccsc1)N(C(=O)c1ccccc1)c1ccccc1-2 1159485 PHPRAFBJVKMTKH-NRFANRHFSA-N 432.530 5.060 0 50 IKAA CCOc1ccc([C@H]2C[C@@H](c3ccc(OCc4ccccc4)cc3)n3ncnc3N2)cc1 2487935 SIFZMSXCJIDILV-RPBOFIJWSA-N 426.520 5.402 0 50 IKAA O=C(N[C@@H](Nc1cccc(Cl)c1Cl)C(Cl)(Cl)Cl)c1ccc(Cl)cc1 3010870 SDKCGTDOHNENAI-CQSZACIVSA-N 446.976 6.185 0 50 IKAA CCc1ccc(CNC(=O)c2c3c(nc4ccccc24)C(=O)N(C2CCCCC2)C3)cc1 8603920 CDGKGDCWWUOFRT-UHFFFAOYSA-N 427.548 5.016 0 50 IKAA aggregator COc1ccc([C@H]2CC(c3ccc(F)cc3)=NN2c2cc(Cl)ccc2Cl)c(OC)c1 15724610 CMBJNHDSJNEXSM-OAQYLSRUSA-N 445.321 6.505 0 50 IKAA CCCCOc1ccc(-c2nnc(SCC(=O)Nc3c(CC)cccc3CC)o2)cc1 19630300 AHCINLQXSVQUSE-UHFFFAOYSA-N 439.581 5.771 0 50 IKAA Cc1cccc(OCC(=O)Nc2c(C)nn(Cc3cccc(Oc4ccccc4)c3)c2C)c1 19634219 RXVSWRFRNRWUAS-UHFFFAOYSA-N 441.531 5.666 0 50 IKAA COc1ccccc1C(=O)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccco1 225514847 JSGZWELFGHJMHD-GOSISDBHSA-N 425.282 5.042 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)C3=C(CC[C@@H]2C1)C1=CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]1(C)CC3 257349768 QZSOQOOFGQQOKW-HHMJGOORSA-N 438.696 8.046 0 50 IKAA Fc1ccc([C@@H]2Cn3cnc(-c4nc(-c5cccc(C(F)(F)F)c5)no4)c3CO2)cc1 263617532 OGRNPADGHDRIKR-KRWDZBQOSA-N 430.361 5.030 0 50 IKAA COCCn1c(=O)c(CN[C@H](c2ccccc2)c2ccc(Cl)cc2)cc2cc(C)ccc21 299792908 HJNNHKLMFKJLCI-AREMUKBSSA-N 446.978 5.489 0 50 IKAA CSc1ccc2cc(CNC3CCN(Cc4ccccc4)CC3)c(=O)n(CC(C)C)c2c1 299799047 UNTQTUXNRJRZBH-UHFFFAOYSA-N 449.664 5.134 0 50 IKAA O=C(COC(=O)c1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1)c1ccc(F)cc1 991871 YXTXAAFDIQKULD-UHFFFAOYSA-N 446.261 5.425 0 50 IKAA O=C(COc1ccc(C2CCCCC2)cc1)Nc1ccc2oc(-c3cccnc3)nc2c1 1053985 VEHGXKVOGKRDHD-UHFFFAOYSA-N 427.504 5.955 0 50 IKAA CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ncccc4o3)cc2)cc1 1176379 RPBZXZUFRBQJTH-UHFFFAOYSA-N 430.533 5.314 0 50 IKAA Cc1ccc(OCc2nc(Cc3ccc(Cl)c(Cl)c3)no2)c(Br)c1 1205690 CDNSAZMFOJGAGC-UHFFFAOYSA-N 428.113 5.617 0 50 IKAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1ccc(Br)cc1 1768325 JMRQXQQJYDNZTE-UHFFFAOYSA-N 430.323 5.607 0 50 IKAA CC1(C)C[C@](C)(c2ccccc2)c2ccccc2N1C(=O)c1cccc(Br)c1 2059429 BNUNITCPUQZIJN-RUZDIDTESA-N 434.377 6.584 0 50 IKAA CCN(CC)c1ccc(NC(=O)c2cc(-c3ccc(OC)cc3)nc3ccccc23)cc1 2736952 YGNBGIKCPRDGCE-UHFFFAOYSA-N 425.532 6.009 0 50 IKAA COc1ccccc1NC(=O)c1c(NC(=O)c2ccccc2Cl)sc2c1CCCC2 2904353 YCNMQHAOSJZSSU-UHFFFAOYSA-N 440.952 5.794 0 50 IKAA CCc1c(C)sc(NC(=S)Nc2ccc(Cc3ccncc3)cc2)c1C(=O)OC 17094549 GNAXTAXRBJNCBA-UHFFFAOYSA-N 425.579 5.200 0 50 IKAA O=C(c1cc(-c2cccnc2)nc2ccc(Cl)cc12)N1CCN(c2ccccc2F)CC1 19645408 LYICBJXDYNWZSD-UHFFFAOYSA-N 446.913 5.052 0 50 IKAA O=C(c1cccc(I)c1)c1cn(CCCCCF)c2ccccc12 71746288 QIKGCUFVLWGTKU-UHFFFAOYSA-N 435.280 5.617 0 50 IKAA in-vitro CCOc1cc(/C=C/C(=O)O)cc(Br)c1OCc1c(F)cccc1Cl 393011809 HGXPXUHSNACSCY-VOTSOKGWSA-N 429.669 5.317 0 50 IKAA COCCn1ccc(-n2nc(C3CCCCCC3)nc2-c2cc3ccccc3cc2OC)n1 1875349054 LCOWDHZODRBFJD-UHFFFAOYSA-N 445.567 5.377 0 50 IKAA Cc1nn(Cc2c(F)cccc2Cl)c(C)c1NC(=O)[C@H](C)Oc1cccc(Cl)c1 656994 BGDOLOINAPOLPA-AWEZNQCLSA-N 436.314 5.400 0 50 IKAA CCc1ccccc1NC(=O)COc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1 958134 NAZVPYMHFHKCBJ-UHFFFAOYSA-N 449.890 5.819 0 50 IKAA CCc1ccc(-c2cc(C(=O)Nc3sc(C)c(C)c3C(N)=O)c3ccccc3n2)s1 1074088 JLILSRGPGHRPMH-UHFFFAOYSA-N 435.574 5.555 0 50 IKAA Nc1nc2n(n1)[C@H](c1ccc(OCc3ccccc3)cc1)C[C@@H](c1ccc(Cl)cc1)N2 1114985 MQIKTEVGFGHYMH-VXKWHMMOSA-N 431.927 5.239 0 50 IKAA COc1ccccc1N1CCN(c2ncnc3scc(-c4ccc(C(C)C)cc4)c23)CC1 1802669 QUKPMMOFLNCDGW-UHFFFAOYSA-N 444.604 5.817 0 50 IKAA O=Cc1ccc(OC(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)cc1 2278958 IRRJOOGWWLFHAP-UHFFFAOYSA-N 432.273 5.696 0 50 IKAA COCCOC(=O)c1c(C)oc2cc(Br)c(OCc3cc(C)ccc3C)cc12 2339007 FVEFSLYVAQGMNY-UHFFFAOYSA-N 447.325 5.503 0 50 IKAA biogenic O=C(CSCc1ccccc1Cl)Nc1ccc(-c2nnc(-c3ccccc3)o2)cc1 2881497 IQODQBCAUGQPQH-UHFFFAOYSA-N 435.936 5.929 0 50 IKAA CCOc1cc(C(=O)Nc2ccc(C(F)(F)F)cc2Cl)cc(OCC)c1OCC 2885368 OUQKEIPSAOJUKU-UHFFFAOYSA-N 431.838 5.807 0 50 IKAA O=c1oc2ccccc2c(O)c1[C@H](C[C@H](O)c1ccc(-c2ccccc2)cc1)c1ccccc1 2913512 SQKNHUGWQQUIBM-FTJBHMTQSA-N 448.518 6.421 0 50 IKAA CCOC(=O)c1cc(C(=O)c2ccc(-c3ccccc3)cc2)n2ccc(C(C)(C)C)cc12 4542461 PECRRTNJXOUWJY-UHFFFAOYSA-N 425.528 6.312 0 50 IKAA O=C(CSCc1ccccc1Cl)Nc1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O 9225085 UMHCCHLCHHHEIY-UHFFFAOYSA-N 442.968 5.141 0 50 IKAA CCn1c(SCC(=O)c2ccc(Br)cc2)nnc1-c1cccc(Cl)c1 9236653 DFJHGNNYJXNNSI-UHFFFAOYSA-N 436.762 5.356 0 50 IKAA CN(C(=O)c1ccco1)[C@@H](Cc1ccc(F)cc1F)C1CCN(Cc2ccccc2)CC1 11783917 HDKIBDAWPRGYAC-DEOSSOPVSA-N 438.518 5.153 0 50 IKAA CCC(=O)N(Cc1cc2ccc(Cl)cc2nc1-c1ccc(OC)cc1)C[C@@H]1CCCO1 12247582 WSNJMQWWYFLMEV-QFIPXVFZSA-N 438.955 5.481 0 50 IKAA c1ccc(C2=NN(c3ccccc3)[C@@H](c3cn(-c4ccccc4)nc3-c3cccnc3)C2)cc1 12558308 XIEYHKHAXPJUMR-MUUNZHRXSA-N 441.538 6.290 0 50 IKAA O=C(Nc1nnc(CCCOc2ccc(Cl)cc2Cl)s1)Nc1ccccc1F 17139161 QGYMNKCVMYGJGJ-UHFFFAOYSA-N 441.315 5.640 0 50 IKAA CC(C)Cc1cc(CN2CCc3c([nH]c4ccccc34)[C@H]2c2nc3ccccc3n2C)n[nH]1 20137434 IMERAKHUVBOUDN-SANMLTNESA-N 438.579 5.124 0 50 IKAA CCOc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(OC)c(OC)c4)=NN23)cc1 25579249 OYYOSRCXTNKSGT-GJZUVCINSA-N 430.504 5.345 0 50 IKAA COc1cc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(F)cc4)=NN32)cc(OC)c1OC 25583267 HWZPWUIKELGLAI-CPJSRVTESA-N 434.467 5.094 0 50 IKAA C[C@H](c1ccc(Cl)cc1)N(C(=O)c1ccc(Cl)cc1Br)c1ccccc1 1875346838 NPZYJORIGRRITN-CQSZACIVSA-N 449.175 7.164 0 50 IKAA O=C(Nc1ccc(Nc2ccccc2)nc1)c1cc(-c2ccc(Cl)c(Cl)c2)ns1 1875351748 HHHHNDXRWFYUIR-UHFFFAOYSA-N 441.343 6.508 0 50 IKAA COc1ccccc1C(=O)Nc1c(C)nn(Cc2cccc(Oc3ccccc3)c2)c1C 675759 VVKOCJKINSIWKN-UHFFFAOYSA-N 427.504 5.601 0 50 IKAA Cc1ccccc1-c1nnc(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)n1C 1049288 YWJPGZOWGUIGII-UHFFFAOYSA-N 444.560 5.100 0 50 IKAA Cc1ccc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4Cl)nc3O2)o1 1122692 IGTKEDUZWXMVJN-HXUWFJFHSA-N 436.924 5.889 0 50 IKAA O=C(Cc1ccc(Cl)cc1)Nc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1 1185553 RYWKGIBPEIZAKJ-UHFFFAOYSA-N 433.722 6.080 0 50 IKAA CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)c1ccc(C)cc1 1946357 BAVYJQRPGLAGRP-UHFFFAOYSA-N 444.350 5.915 0 50 IKAA CSc1nsc(SC)c1C(=O)Nc1cnn(Cc2cccc(C(F)(F)F)c2)c1 2793491 BUGNTOZUHYTIRE-UHFFFAOYSA-N 444.529 5.103 0 50 IKAA CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(-c4ccccc4)cc3)C(=O)[C@@H]12 2956443 IJAAEBPVNRLUHP-MWKZZOCJSA-N 441.530 5.924 0 50 IKAA Cc1ccc2oc(-c3cc(NC(=O)C(c4ccccc4)c4ccccc4)ccc3O)nc2c1 2978915 XUOLECZDYJGDFF-UHFFFAOYSA-N 434.495 6.279 0 50 IKAA CCCCCCSc1nc2ccc(NCN3C(=O)c4ccccc4C3=O)cc2s1 3106413 XXSIVRLTZQVMNV-UHFFFAOYSA-N 425.579 5.634 0 50 IKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(Cl)cc2)cc1 6925008 NAYSTQYIMRWPFE-FYYLOGMGSA-N 425.315 6.244 0 50 IKAA CCOC(=O)c1[nH]c2c(c1Cc1ccccc1C)C(=O)C[C@H](c1cc(OC)ccc1OC)C2 8594117 LHBZTVSZFKJJOO-GOSISDBHSA-N 447.531 5.021 0 50 IKAA Cc1ccc(NC(=O)c2ccc(NC(=O)N3CCSc4ncccc43)cc2)cc1Cl 8594349 DSYCURMCIMJRSP-UHFFFAOYSA-N 438.940 5.440 0 50 IKAA CC[C@H](Sc1nnc(Cc2ccccc2)n1-c1ccccc1)C(=O)Nc1ccccc1 9264517 PRMPCWRMGDIVSP-QFIPXVFZSA-N 428.561 5.368 0 50 IKAA COc1ccc(-c2nc(CN3CCC[C@H](COc4ccc(F)cc4)C3)c(C)o2)c(OC)c1 11816839 KLQSEJKEUNSWFO-SFHVURJKSA-N 440.515 5.097 0 50 IKAA O=C(CC[C@H]1CCCN(C(=O)CCCCc2ccccc2)C1)Nc1ccc(Cl)cc1 12373096 VKLQGBIWPTZNCN-OAQYLSRUSA-N 426.988 5.710 0 50 IKAA Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CN1CCC(C(=O)N2CCCCC2)CC1 12757157 NCOMHHSPQBBVQT-UHFFFAOYSA-N 443.591 5.542 0 50 IKAA CCC(=O)N(Cc1cc2c(OC)c(OC)c(OC)cc2nc1-c1ccccc1C)C1CC1 14987121 WMQBBBXTAMWURC-UHFFFAOYSA-N 434.536 5.137 0 50 IKAA Cn1c(-c2ccc(Oc3ccc(-c4csc(=S)n4C)cc3)cc2)csc1=S 15769160 AGMIWLREKAWRBO-UHFFFAOYSA-N 428.629 7.072 0 50 IKAA O=C(OC(c1ccccc1)c1ccccc1)c1ccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1 16267481 KDDHFYXQTJQMIO-ZEQRLZLVSA-N 437.495 5.089 0 50 IKAA COc1cc2c(-c3ccccc3)c(C)oc2cc1CN1CCN(c2cccc(Cl)c2)CC1 16677711 RVIFMSQWVBNQGT-UHFFFAOYSA-N 446.978 6.392 0 50 IKAA Cc1sc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)c(C(=O)OC(C)C)c1-c1ccc(F)cc1 19646037 GKSNOICXHBBMKJ-IRXDYDNUSA-N 447.528 5.257 0 50 IKAA CCN1c2ccccc2N[C@@H]2[C@H]1N(C(=O)c1ccccc1)C(=O)N2c1ccc(Cl)cc1 23634658 ILLNJKRBIAMVEB-FCHUYYIVSA-N 432.911 5.027 0 50 IKAA OC(c1ccccc1)([C@@H](c1ccccc1)c1ccccn1)[C@@H](c1ccccc1)c1ccccn1 71767161 ZEDBVJOWFKEYDR-KYJUHHDHSA-N 442.562 6.328 0 50 IKAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4CC5(CC[C@@]43C)OCCO5)[C@@H]1CC[C@@H]2OC(=O)c1ccccc1 253533909 UMAHQZNUPCXKFC-KSEVYYEXSA-N 438.608 5.998 0 50 IKAA COc1ccc(C(=O)Nc2sc([C@H]3C[C@@H]3c3ccccc3)nc2-c2ccccc2)cc1 1857799179 PYUDOAJQLBCJBZ-YADHBBJMSA-N 426.541 6.342 0 50 IKAA C[C@@H](NC(=O)N1CCC[C@@]1(C)Cc1ccc(F)c(C(F)(F)F)c1)c1ccc(F)cc1 1875306134 USGJTHDJMKSBJC-SZNDQCEHSA-N 426.429 5.851 0 50 IKAA COc1ccc2nc(NC(=O)N[C@@H](C)c3sc(-c4ccc(C)cc4)nc3C)sc2c1 1875328697 IFQWZCVAWJSIRY-AWEZNQCLSA-N 438.578 5.928 0 50 IKAA CCc1ncnc(N[C@@]23CC[C@@H](C[C@H]2NC(=O)CC2CCC4(CCCC4)CC2)C3)c1F 1875337096 SZYKJAZDAZBPPE-DMJCMNNJSA-N 428.596 5.158 0 50 IKAA CCOc1ccc(/C=C/C(=O)Nc2nc(-c3ccc(Br)cc3)cs2)cc1 947456 AAIKFHINQMYWMT-LFYBBSHMSA-N 429.339 5.623 0 50 IKAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Cl)cc3)ccc2C)c(C)c1 1111501 SPJRNWIRSBGDFT-UHFFFAOYSA-N 428.941 5.318 0 50 IKAA CN(C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)c1ccccc1 1149009 UCNUXLGIEIPFHJ-UHFFFAOYSA-N 434.952 5.343 0 50 IKAA CCCCOc1cccc(-c2nnc(NC(=O)Nc3ccc(Cl)cc3Cl)s2)c1 2556070 JWLUTEHCKDTFTJ-UHFFFAOYSA-N 437.352 6.335 0 50 IKAA O=C(OCc1ccccc1)c1ccc(OS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 2998966 LIOXOUYCJLFAKI-UHFFFAOYSA-N 437.300 5.118 0 50 IKAA O=C(O/C(=C/c1nc2ccccc2n1Cc1ccccc1)c1ccccc1)c1ccccc1 3876678 DMQWWJXOLRGXSL-NHFJDJAPSA-N 430.507 6.440 0 50 IKAA Cc1ccc(NC(=O)c2nn(C34CC5CC(CC(C5)C3)C4)cc2Br)cc1Cl 8454187 KFYFASYRAHCLMW-UHFFFAOYSA-N 448.792 5.785 0 50 IKAA CCCCCSc1nnc2c(n1)O[C@H](c1ccc(C)s1)N(C(C)=O)c1ccccc1-2 8590425 PFFQTDSBDVSHHQ-OAQYLSRUSA-N 440.594 5.635 0 50 IKAA Cc1ccc(C(C)C)c(OCc2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)c1 8914039 KULRLDIJQQLLPJ-UHFFFAOYSA-N 436.364 6.108 0 50 IKAA CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(C(=O)Nc2ccccc2CC)CC1 11878352 CTURHHTXRGJEMH-UHFFFAOYSA-N 428.960 5.322 0 50 IKAA COc1ccccc1-c1nc2ccc(C)cc2cc1CNCc1cccc(OC)c1OC 15005719 FSQQUVPTLOSBJU-UHFFFAOYSA-N 428.532 5.526 0 50 IKAA O=C(COc1ccc(C2CCCCC2)cc1)Nc1ccc(NC(=O)c2cccs2)cc1 16430569 HGODAYJFNAONTB-UHFFFAOYSA-N 434.561 6.066 0 50 IKAA CC(C)(C)c1ccc(CN2CCN([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 19364226 MOYGZHXDRJNJEP-MHZLTWQESA-N 433.039 6.545 0 50 IKAA world CC[C@H](CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 1848443731 VGSSUFQMXBFFTM-GUFUACNGSA-N 448.732 6.190 0 50 IKAA Cc1cccc2c1[C@H](C)C[C@H]2CC(=O)Nc1cccc(-c2nc3ccc(Cl)cc3[nH]2)c1 1875353289 ZHWSNLOUBHWBAI-AEFFLSMTSA-N 429.951 6.811 0 50 IKAA Cc1cc(NC(=O)[C@H](C)Oc2ccc3c(c2)CCC3)n(-c2ccc(Cl)c(Cl)c2)n1 2325842903 MQZSPEYULVWCMC-AWEZNQCLSA-N 430.335 5.382 0 50 IKAA O=C(COc1cc(Cl)c(Cl)cc1Cl)Nc1ccc(NC(=O)c2ccco2)cc1 1147572 YLWTXYRBIPVVLF-UHFFFAOYSA-N 439.682 5.510 0 50 IKAA CCOc1ccc(-n2nc3cc(C)c(NC(=O)c4cccc(Cl)c4Cl)cc3n2)cc1 1166979 YIZCWMGGJBGDQN-UHFFFAOYSA-N 441.318 5.687 0 50 IKAA O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1Cl)c1cccc(Br)c1 1169982 LTFLRHREDHNAHM-UHFFFAOYSA-N 437.668 5.248 0 50 IKAA O=C(COc1ccc2ccccc2c1)Nc1ccc(I)cc1Cl 1218768 CXBBZEVINJNWPT-UHFFFAOYSA-N 437.664 5.115 0 50 IKAA CCCCCCc1cc2c(=O)c(-c3ccc(Br)cc3)c(C)oc2cc1OC 2029170 QYXAHCQONNVKDF-UHFFFAOYSA-N 429.354 6.662 0 50 IKAA Cc1cc(OCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc(C)c1Br 2179135 QSIJQBRDKISLNL-UHFFFAOYSA-N 436.655 5.756 0 50 IKAA O=C(c1ccc(F)cc1)C1CCN(Cc2ccccc2Sc2ccc(Cl)cc2)CC1 2187526 ZDAJMYYAECUKOX-UHFFFAOYSA-N 439.983 6.725 0 50 IKAA O=C(NC(=S)Nc1cccc(Br)c1)c1ccc(OCc2ccccc2)cc1 2881428 YCPPZZIIKWEIDE-UHFFFAOYSA-N 441.350 5.155 0 50 IKAA Cc1cccc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@@H](c3ccccc3)C=C[C@H]2c2ccccc2)c1C 5101660 NPWMPGMYSMFHAR-JMQONQOQSA-N 425.528 5.696 0 50 IKAA COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1Cl 6406319 RTLFARBXXQDIGS-UHFFFAOYSA-N 436.924 5.019 0 50 IKAA CCCC[C@@]1(C2CCCC2)Cc2cc(OCCCC(=O)O)c(Cl)c(Cl)c2C1=O 7992836 KHKGTPJPBOQECW-QFIPXVFZSA-N 427.368 6.343 0 50 IKAA in-vitro Cc1cc(NC(=O)c2cc(-c3ccc(Cl)cc3)on2)nn1Cc1ccc(Cl)cc1 8592934 KOQGHTFKNOOEDY-UHFFFAOYSA-N 427.291 5.454 0 50 IKAA Cc1cc(C)cc(OCC(=O)Nc2ccc(-c3cc4ccccc4oc3=O)c(Cl)c2)c1 10128934 WYWCPJGMRIRKPN-UHFFFAOYSA-N 433.891 5.748 0 50 IKAA O=C(c1cc2ccccc2o1)N(CCN1CCCCC1)C[C@@H]1CCCN(C2CCCC2)C1 11874619 YAUWEXCOWZTTHC-JOCHJYFZSA-N 437.628 5.016 0 50 IKAA O=C(c1cccs1)N(Cc1cccc(OCCc2ccccc2F)c1)C[C@@H]1CCCO1 14959863 HLCUYNUNKBMEOP-QFIPXVFZSA-N 439.552 5.330 0 50 IKAA CCOc1ccc(NC(=O)Nc2nnc(COc3ccc(C(C)(C)C)cc3)s2)cc1 17163085 VPYUXZDYBUDDBW-UHFFFAOYSA-N 426.542 5.457 0 50 IKAA C[C@](O)(c1ccccc1Cl)[C@@H](c1ccc(OCCN2CCCC2)cc1)c1ccccn1 95918062 HFTLWXIJZPQFAT-UIOOFZCWSA-N 436.983 5.249 0 50 IKAA CCC(=O)N1N=C(c2ccsc2)C[C@H]1c1cn(-c2ccccc2)nc1-c1ccsc1 170618428 GCEBMHRKGIXDFV-NRFANRHFSA-N 432.574 5.750 0 50 IKAA CC1(C)CC(=O)C2(Cc3ccc(Cl)cc3N3CC[C@H](Cc4ccccc4)C[C@H]32)C(=O)C1 230156667 WGENJQBZVYXURO-XXBNENTESA-N 435.995 5.668 0 50 IKAA CC(C)[C@H]1CC[C@H](C)C[C@H]1O[P@](=O)(Nc1ccccc1)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C 263621508 CFNNBDMQWZZTNH-KWFYOPHTSA-N 449.616 8.161 0 50 IKAA CC1=C(CCN2CCC(c3nnc(SC[C@H]4CCCO4)n3C)CC2)C(C)(C)CCC1 299769739 RPYKQYZNUQTSIR-HXUWFJFHSA-N 432.678 5.182 0 50 IKAA O=C(CCc1ccc(OC(F)F)cc1)N1CCCC[C@@H]1c1ncc(-c2cccc(F)c2)[nH]1 498236846 LTJYBLMICVTVGT-OAQYLSRUSA-N 443.469 5.504 0 50 IKAA CO[C@@H]1OC(=O)C[C@H]1[C@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 1772820103 XFNPHQKEXAQLKO-DSFSWGRBSA-N 428.613 5.696 0 50 IKAA CN(Cc1ccccc1CNC(=O)c1cccs1)c1nc2cc(Cl)ccc2s1 1875330230 TWQIZKMVDDXHQB-UHFFFAOYSA-N 427.982 5.578 0 50 IKAA COC(=O)c1c(NC(=O)c2ccc(OC)c(OC)c2)sc(C)c1-c1ccc(C)cc1 685896 NIERVNLDQDRWRR-UHFFFAOYSA-N 425.506 5.088 0 50 IKAA COc1cc(NC(=O)c2ccc(COc3ccccc3Cl)cc2)cc(OC)c1OC 1137395 FAEKVIOFZNZFKP-UHFFFAOYSA-N 427.884 5.197 0 50 IKAA CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)c1ccccc1Cl 1147815 WRHZUDJHPNGUAT-UHFFFAOYSA-N 445.924 5.515 0 50 IKAA COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C(C)C)ccc4o3)cc2)cc1 1161473 FBWRRAXHEOSPSV-UHFFFAOYSA-N 445.544 5.754 0 50 IKAA CCOC(=O)c1c(NC(=O)COc2ccc(-c3ccc(C)cc3)cc2)sc2c1CCCC2 1779409 LQVUQCISZGXLJQ-UHFFFAOYSA-N 449.572 5.797 0 50 IKAA CCOc1ccc(-c2csc(-c3cc4cc(Br)ccc4oc3=O)n2)cc1 2207843 ICERQQFTBLETRC-UHFFFAOYSA-N 428.307 5.745 0 50 IKAA CCc1ccc(C(=O)COC(=O)c2cc(-c3ccc(CC)cc3)nc3ccc(C)cc23)cc1 2578197 LNBNRQDPSPCRPD-UHFFFAOYSA-N 437.539 6.375 0 50 IKAA CC(C)(C)c1cc(C(C)(C)C)c2nc(-c3ccc(I)o3)oc2c1O 2964632 YCIIGBLMYOIGTN-UHFFFAOYSA-N 439.293 5.993 0 50 IKAA Cc1cc(C)c2oc(-c3cccc(NC(=S)NC(=O)c4cccc(Cl)c4)c3C)nc2c1 2980803 UJVDGZKOYKUBJR-UHFFFAOYSA-N 449.963 6.200 0 50 IKAA CCN(CC)CCSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CCCC3 4812046 MJPXJRRCLPOYJM-UHFFFAOYSA-N 427.639 5.068 0 50 IKAA CCOc1ccc(C(=O)NCCc2sc(-c3cccc(F)c3)nc2C)cc1OCC 8609327 UHFHKFADOHWZFX-UHFFFAOYSA-N 428.529 5.028 0 50 IKAA CCc1ccc(N2C(=O)[C@H]3Cc4c([nH]c5ccccc45)[C@@H](c4ccccc4)N3C2=S)cc1 9972895 ARBHSBYZRDRHTI-ILBGXUMGSA-N 437.568 5.378 0 50 IKAA Cc1nc(NCc2c[nH]nc2-c2ccccc2)sc1-c1ccn(Cc2ccc(F)cc2)n1 11882116 UKQVOJBRGWADLX-UHFFFAOYSA-N 444.539 5.505 0 50 IKAA CN(C(=O)c1ccccn1)[C@@H](Cc1ccccc1)C1CCN(CCCc2ccccc2)CC1 11965528 FWZPXUIOXNRTSW-NDEPHWFRSA-N 441.619 5.110 0 50 IKAA COc1cc(C(=O)N[C@@H](C)c2cccs2)ccc1OC1CCN(C2CCCC2)CC1 12571074 PKAVJBXHKZEWFJ-KRWDZBQOSA-N 428.598 5.034 0 50 IKAA Cc1nn(-c2ccc(Nc3ccc(NC(=O)Nc4cccc(F)c4)cc3)nn2)c(C)c1C 13009920 WDTVVYPICZCPTD-UHFFFAOYSA-N 431.475 5.114 0 50 IKAA COc1ccccc1-c1cc(C(=O)NCc2ccccc2Br)c2ccccc2n1 16392138 AONXDFJCUISBIL-UHFFFAOYSA-N 447.332 5.603 0 50 IKAA O=C(NCCSc1nc2cc(C(F)(F)F)ccc2s1)C12CC3CC(CC(C3)C1)C2 16425119 AOVDEQFTNUUQQW-UHFFFAOYSA-N 440.556 5.740 0 50 IKAA Cc1ccc(-c2cc(C(=O)NCc3ccc(Cl)cc3)c3cc(Cl)ccc3n2)c(C)c1 17099441 IAGAMWXFEYLYBE-UHFFFAOYSA-N 435.354 6.755 0 50 IKAA O=c1c(CN(CCc2ccccc2)Cc2ccccc2)coc2c(Cl)cc(Cl)cc12 23281766 VZPXBPWDCCCJAD-UHFFFAOYSA-N 438.354 6.345 0 50 IKAA CN(Cc1cccs1)C(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1 23505117 PTMUJFKSEIKTHV-UHFFFAOYSA-N 434.605 5.106 0 50 IKAA O=C(Nc1cc(C(F)(F)F)ccc1F)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccccc1 109407186 XEUFMLYRJPTBAP-YSSFQJQWSA-N 434.433 5.257 0 50 IKAA O=C1C[C@@H](C2=Cc3ccccc3OC2)c2c(ccc3c(=O)c(-c4ccc(F)cc4)coc23)O1 253397334 BKBDNQKJRHKZSQ-FQEVSTJZSA-N 440.426 5.468 0 50 IKAA biogenic Cc1c(NC(=O)c2cc(-c3ccco3)nc3c(Cl)cccc23)c(N2CCCC2)nn1C 1529171761 ATQWVVFGHOAYMY-UHFFFAOYSA-N 435.915 5.043 0 50 IKAA C/C=C/C[C@H]1CCCN(C(=O)c2cc(-c3cccc(C(F)(F)F)c3)nc3onc(C)c23)C1 1875318806 VFUKUBOTDGTIFN-CWDCEQMOSA-N 443.469 6.035 0 50 IKAA COc1ccc(-n2c(COc3c(Cl)cnc4ccc(OC)cc34)nc3ccccc32)cc1 1875342292 JKZHGRVCMJGVMO-UHFFFAOYSA-N 445.906 5.823 0 50 IKAA Cc1c(Cc2ccccc2)sc(NC(=O)COc2ccc(C(C)(C)C)cc2)c1C(N)=O 674754 KGABYABIJAFPRZ-UHFFFAOYSA-N 436.577 5.061 0 50 IKAA COc1ccc(-c2n[nH]c(SCC(=O)N3c4ccccc4Sc4ccccc43)n2)cc1 1051108 FGFQXEIUEXKMLZ-UHFFFAOYSA-N 446.557 5.402 0 50 IKAA COc1cccc(-c2cc(C(=O)Nc3cc(OC)ccc3OC)c3cc(C)cc(C)c3n2)c1 1140684 OSSVBHQWGKZPMU-UHFFFAOYSA-N 442.515 5.797 0 50 IKAA CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3cccc(Br)c3)c2C(N)=O)C1 1172984 MMHMLNDJTCOGPI-LBPRGKRZSA-N 435.387 5.013 0 50 IKAA CCOC(=O)c1ccc(NCc2ccc(CNc3ccc(C(=O)OCC)cc3)cc2)cc1 1568770 KWCFZLRSEWIXMP-UHFFFAOYSA-N 432.520 5.264 0 50 IKAA Cc1ccc(CSc2nnc3c(n2)O[C@H](c2ccc(F)cc2)Nc2ccccc2-3)cc1 2094541 SSZCJSOXHRKAHK-JOCHJYFZSA-N 430.508 5.782 0 50 IKAA Cc1ccc(OCc2nc3c4c(-c5ccccc5)c(-c5ccccc5)oc4ncn3n2)cc1 2296718 QJJHVXAKOLCXOI-UHFFFAOYSA-N 432.483 6.092 0 50 IKAA CC(c1cc(C(C)(C)C)cc(C(C)(C)C)c1O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O 2545395 DXCHWXWXYPEZKM-UHFFFAOYSA-N 438.696 8.440 0 50 IKAA in-vitro O=C(Oc1ccccc1-c1ccccc1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 2836816 CCQSWDWKETVGLD-VWLOTQADSA-N 447.490 5.167 0 50 IKAA CC(C)(C)c1cc(C(=O)Nc2ccc(OC(=O)c3ccccc3)cc2)cc(C(C)(C)C)c1 2952705 PGDNJFRGGPIZET-UHFFFAOYSA-N 429.560 6.753 0 50 IKAA CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 3978270 JFSHUTJDVKUMTJ-QHPUVITPSA-N 426.729 8.169 0 50 IKAA biogenic,in-vitro CC1(C)CC[C@]2(C)CC=C3[C@@](C)(CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@@]34C)[C@@H]2C1 4082498 GGGUGZHBAOMSFJ-GADYQYKKSA-N 426.729 8.169 0 50 IKAA biogenic,in-vitro O=C1Nc2ccccc2/C1=C/c1nc2ccccc2c(=O)n1-c1c(Cl)cccc1Cl 13809919 NJMCMNTUSXKUOS-QINSGFPZSA-N 434.282 5.185 0 50 IKAA Cc1cc(C(F)(F)Cl)nc2sc(C(=O)Nc3ccc(Cl)cc3Cl)c(N)c12 13959539 LFHOABWYWIOGGQ-UHFFFAOYSA-N 436.698 6.034 0 50 IKAA Cc1ccc(-n2cc(CN(C)Cc3nnc(-c4ccccc4)o3)c(-c3cccc(C)c3)n2)cc1 14976529 XTNMLBCHOYORIR-UHFFFAOYSA-N 449.558 5.838 0 50 IKAA O=C(Nc1ccc(Oc2ccccc2)cc1)c1cc2n(n1)C[C@H](c1ccc(Cl)cc1)OC2 169759771 FVPCCJYOUBAPBF-XMMPIXPASA-N 445.906 5.853 0 50 IKAA Cc1ccc([C@@H](O)c2ccccn2)cc1NCc1cn(-c2ccccc2)nc1-c1ccccc1 225836299 CNRRHOQANHAERW-GDLZYMKVSA-N 446.554 5.937 0 50 IKAA Cc1ccc(N2C(=O)CC[C@H](c3nc(Cc4cccnc4)no3)[C@@H]2c2cccs2)cc1 328590501 QSXGHVAJSHVUSP-WMZHIEFXSA-N 430.533 5.077 0 50 IKAA CCOc1ccc([C@H]2C[C@H]2C(=O)NCc2ccc(OCc3ccccc3F)c(OC)c2)cc1 1775964906 KZNLBLIXSIQQDL-DHIUTWEWSA-N 449.522 5.232 0 50 IKAA Cc1ccccc1C[C@@H](CO)CN[C@H](Cc1ccccc1Br)c1ccco1 2325841730 DYRXJSHBWKMABA-XMSQKQJNSA-N 428.370 5.075 0 50 IKAA COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc3ccccc3c2)cc1OC 1109432 VMKCFQVFRFTYNF-UHFFFAOYSA-N 449.510 5.962 0 50 IKAA CCOc1cc(C(=S)N2CCCCC2)ccc1OC(=O)c1cc(Cl)ccc1Cl 1161741 LGKFDBLIXBAPNU-UHFFFAOYSA-N 438.376 5.773 0 50 IKAA COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)COc2ccc(Cl)cc2)cc1 1177250 ZLRFOKZJSWEUFE-UHFFFAOYSA-N 435.863 5.343 0 50 IKAA COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)COc2ccccc2)cc1Cl 2246216 ZYIZQYNJWBMRJP-UHFFFAOYSA-N 435.863 5.343 0 50 IKAA COc1ccc(C(=O)N[C@@H](Nc2cc(Cl)ccc2Cl)C(=O)c2ccccc2)cc1 2682440 HHEQDUHMNROXTG-OAQYLSRUSA-N 429.303 5.053 0 50 IKAA O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1ccc(-c2nc3ccccc3o2)c(O)c1 2828269 LJVQFCWLBBYZHF-KPKJPENVSA-N 449.919 5.380 0 50 IKAA CCCCC(=O)N(c1nc(-c2ccc(C)cc2)c(CC)s1)c1cc(OC)ccc1OC 2839686 FFPTTWLKEQZPGG-UHFFFAOYSA-N 438.593 6.553 0 50 IKAA O=C(Nc1ccc(OC(F)(F)F)cc1)c1sccc1NCc1ccnc2ccccc12 3962535 FGTCROZDHDSNIO-UHFFFAOYSA-N 443.450 6.059 0 50 IKAA investigational Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCC[C@H](N(C)C)c3ccccc32)cc1 6071859 WRNXUQJJCIZICJ-DEOSSOPVSA-N 427.548 5.291 0 50 IKAA in-man Cc1cc(=O)oc2cc(NC(=O)c3cc(-c4ccncc4)nc4c(Cl)cccc34)ccc12 6428819 WMMILXCZBPDCPP-UHFFFAOYSA-N 441.874 5.617 0 50 IKAA Cc1cc(C)c(Cn2c([C@H]3CC(=O)N(c4ccc(F)cc4)C3)nc3ccccc32)c(C)c1 8606457 BFVSKCAMYRYKSO-FQEVSTJZSA-N 427.523 5.669 0 50 IKAA aggregator CC[C@H](NC(=O)CCc1nnc(CCCCc2ccccc2)o1)c1nc2cc(C)ccc2[nH]1 11935459 CNBKZKUSOMDCMY-FQEVSTJZSA-N 445.567 5.020 0 50 IKAA CN(Cc1ccc([C@H]2CCCCO2)s1)CC1CCN(CCc2ccc(F)cc2)CC1 12209522 XXVNSGNFQCXDDN-XMMPIXPASA-N 430.633 5.515 0 50 IKAA Cc1onc(-c2ccccc2)c1C(=O)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccccn1 12304791 CBYZDLZAXAWWTB-AREMUKBSSA-N 434.499 5.314 0 50 IKAA COc1ccc(-c2nn(-c3ccccc3)cc2CN2CCC[C@H]2c2nccs2)c(F)c1 14973838 UTPCZILJLAFYDS-QFIPXVFZSA-N 434.540 5.481 0 50 IKAA Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CN1CCC([C@@H](O)c2ccccn2)CC1 19147424 NWRTZBYKDZKCLG-OAQYLSRUSA-N 431.458 5.009 0 50 IKAA Cc1nn(CC(=O)Nc2ccc(Cl)c(Cl)c2)c2nc(C3CC3)cc(C(F)(F)F)c12 20602469 ZATLKRPEJKLELM-UHFFFAOYSA-N 443.256 5.581 0 50 IKAA COc1cc(-c2ccc(C(F)(F)F)cn2)cc2c1OCCN(Cc1ccccc1Cl)C2 67588234 PSOCFRPSFVUXMP-UHFFFAOYSA-N 448.872 5.824 0 50 IKAA COc1c2c(c(OC)c3ccccc13)[C@H]1O[C@H]2[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]12 101016358 BPGDPTLAGQOQTD-VRXIJKOHSA-N 432.519 6.506 0 50 IKAA Cc1nc([C@@H](NC(=O)c2ccc(-c3ccc(F)cc3C)c(F)c2)c2ccccc2F)no1 170629804 KBNCSJMDUDCOHK-QFIPXVFZSA-N 437.421 5.290 0 50 IKAA CCc1ccc(-c2noc([C@H](C)NC(=O)c3cc(-c4ccc5c(c4)CCCC5)on3)n2)cc1 1775977539 ZMTFGRUMXBTRFA-INIZCTEOSA-N 442.519 5.324 0 50 IKAA CSc1ccccc1-c1cn(CC2CCN(C(=O)C(C)(C)CC(C)(C)C)CC2)nn1 1875338330 UKNARNLDBMGSMW-UHFFFAOYSA-N 428.646 5.368 0 50 IKAA Cc1ccc(-c2cnc(-c3ccccc3C(=O)NCCc3ccnc4ccccc34)o2)cc1 2325875100 FZPWNAHZARMWEO-UHFFFAOYSA-N 433.511 5.838 0 50 IKAA COc1ccccc1N1CCN(c2ncnc3scc(-c4ccc(C)c(C)c4)c23)CC1 632061 GEWHSZNBAJZQJZ-UHFFFAOYSA-N 430.577 5.310 0 50 IKAA CCOC(=O)c1ccc(NC(=O)/C=C/c2ccc(OCc3ccccc3)c(OC)c2)cc1 951282 GQPYRZORZBYWDH-MHWRWJLKSA-N 431.488 5.103 0 50 IKAA COc1cc(NC(=O)c2sc3cc(Cl)ccc3c2Cl)ccc1NC(=O)C(C)C 1069419 FEXWBDJRCXAJTK-UHFFFAOYSA-N 437.348 6.064 0 50 IKAA Nc1nc2n(n1)[C@@H](c1ccc(OCc3ccccc3)cc1)C[C@H](c1ccccc1Cl)N2 1130988 BHGIHUSZQOQJFR-FGZHOGPDSA-N 431.927 5.239 0 50 IKAA COc1ccc(C)cc1NC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12 2081980 IHRWNQGWHCPMHK-UHFFFAOYSA-N 437.326 6.778 0 50 IKAA O=C(Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1)c1cc2ccccc2oc1=O 2192566 TWKKIDAPKAQPMO-UHFFFAOYSA-N 428.227 5.506 0 50 IKAA CCCOc1c(Cl)cc(C(=O)Nc2sc3c(c2C(=O)OC)CCC3)cc1Cl 2852776 NZDIZCXFCJVADF-UHFFFAOYSA-N 428.337 5.371 0 50 IKAA CCCCSc1nnc2c(n1)O[C@@H](c1c(Cl)cccc1Cl)Nc1ccccc1-2 2916218 MUHVGKOKVRDPQX-SFHVURJKSA-N 433.364 6.241 0 50 IKAA Cc1ccccc1C(=O)NC(=S)Nc1ccc2oc(-c3ccc(F)cc3Cl)nc2c1 2983129 MCAFUDZGAQVTGJ-UHFFFAOYSA-N 439.899 5.723 0 50 IKAA CCCCOc1ccc(C2(CNC(=O)C(c3ccccc3)c3ccccc3)CCCC2)cc1 8926100 FXCZYBVDPILSJJ-UHFFFAOYSA-N 441.615 6.626 0 50 IKAA Cc1ccc(CN2CCC3(CC2)C[C@@H]3C(=O)NCCC(c2ccccc2)c2ccccc2)o1 11998186 YJPJFEHIVCGXEL-HHHXNRCGSA-N 442.603 5.529 0 50 IKAA O=C(c1ccccn1)N(C1CC1)[C@H](Cc1ccccc1)C1CCN(C[C@@H]2CC=CCC2)CC1 12281347 YKEKAGAVKIKMBH-UFHPHHKVSA-N 443.635 5.366 0 50 IKAA O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1ccc(-n2cc(Br)cn2)cc1 12429038 NJBQVWSMFPIMLM-UHFFFAOYSA-N 442.647 5.055 0 50 IKAA Cc1cc(C)c2c(NC(=O)c3ccccc3Cl)c(C(=O)N(C)c3ccccc3)sc2n1 12446499 GQXITDINRLBFGF-UHFFFAOYSA-N 449.963 6.095 0 50 IKAA CN(C)Cc1cc(-c2nc3ccccc3s2)ccc1OCC(=O)NC1CCCCCC1 14959111 KCGGOAVDIFCFMM-UHFFFAOYSA-N 437.609 5.243 0 50 IKAA Cc1ccc(N[C@@H](NC(=O)c2ccccc2Br)C(Cl)(Cl)Cl)cc1 15777008 CWOMNIGXBBBJTN-HNNXBMFYSA-N 436.564 5.296 0 50 IKAA COc1ccc2[nH]c3c(c2c1)CCN(C(=O)Nc1cccc(Cl)c1)[C@@H]3c1ccccc1C 20607292 JFAZAZHEYMBDMO-RUZDIDTESA-N 445.950 6.318 0 50 IKAA CCOc1cccc2c1O[C@@H](c1ccc(C(=O)OC)cc1)N1N=C(c3cccs3)C[C@@H]21 169685665 AHUSSJIDWJMZJW-CVDCTZTESA-N 434.517 5.176 0 50 IKAA CC(=O)Nc1cccc([C@H](C)NC(=O)[C@H]2CCCC[C@H]2c2nc3cc(Cl)ccc3[nH]2)c1 252511221 FFCKGSXQSWBTLQ-KPOBHBOGSA-N 438.959 5.326 0 50 IKAA CC(=O)N[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H]([C@H](C)CCCC(C)C)[C@]4(C)CC[C@H]32)C1 253612118 NIJKPJNXBCARQP-QHXOLDSSSA-N 427.717 7.533 0 50 IKAA CC(=O)O[C@@H]1C=C2CC[C@H]3[C@@H](CC[C@]4(C)[C@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@H]34)[C@@]2(C)CC1 257350686 ZHJLBJGONRECQF-GSCUFDLRSA-N 442.728 8.206 0 50 IKAA O=C(NCCSc1ncc(C(F)(F)F)cc1Cl)c1c(Cl)cccc1Cl 263639629 AWKPCPMFYSBPFO-UHFFFAOYSA-N 429.678 5.583 0 50 IKAA COc1ccc(C(=O)Nc2ccc(C(=O)OCC(=O)c3cccc4ccccc34)cc2)cc1 992876 FGBKARBRGRMMDB-UHFFFAOYSA-N 439.467 5.140 0 50 IKAA O=C(NCc1ccccc1F)c1cc(-c2cccnc2)nc2ccc(Br)cc12 1073655 DRYAKTYBWXWWAC-UHFFFAOYSA-N 436.284 5.128 0 50 IKAA CC[C@H](C(=O)Nc1ccc(C(=O)O)cc1NC(=O)[C@H](CC)c1ccccc1)c1ccccc1 1115979 DRKGXSRLBJSWMQ-FCHUYYIVSA-N 444.531 5.649 0 50 IKAA COc1cc(-c2noc(-c3c(-c4ccccc4Cl)noc3C)n2)cc(OC)c1OC 1131522 RIFHOWCSAHTPPE-UHFFFAOYSA-N 427.844 5.046 0 50 IKAA CCCC(=O)N(c1nc(-c2ccc(OC)cc2)c(C)s1)c1ccc(OC)cc1OC 1140675 LDMYYLRRFJVUKJ-UHFFFAOYSA-N 426.538 5.609 0 50 IKAA O=C(Nc1nnc(SCc2ccc(Br)cc2)s1)c1ccc(Cl)cc1 1158080 MBNGMHXKMKQYBP-UHFFFAOYSA-N 440.775 5.499 0 50 IKAA Cc1ccc(-n2c(SCc3cccc(Cl)c3)nnc2-c2ccc(Cl)cc2)cc1 1833707 RYGWHNMCJUSWAP-UHFFFAOYSA-N 426.372 6.842 0 50 IKAA O=C(NC(=S)Nc1ccc2oc(-c3ccccc3F)nc2c1)c1cccc2ccccc12 2226076 ATPTXRGMGQIRJG-UHFFFAOYSA-N 441.487 5.914 0 50 IKAA CCOc1ccc(-n2c(SCc3c(F)cccc3Cl)nc3ccccc3c2=O)cc1 2260056 RJVSBCFEVMJFQS-UHFFFAOYSA-N 440.927 5.869 0 50 IKAA CCn1c(SCC(=O)Nc2cc(C)c(C)cc2Br)nnc1-c1ccccc1 2836323 RXDXYJSIDUGISI-UHFFFAOYSA-N 445.386 5.075 0 50 IKAA Cc1ccc(CSc2nnc3c(n2)O[C@H](c2ccc(O)cc2)Nc2ccccc2-3)cc1 2977709 CONTYGMQKDGQLO-JOCHJYFZSA-N 428.517 5.348 0 50 IKAA O=C(N[C@H](Nc1ccccc1)C(Cl)(Cl)Cl)C(c1ccccc1)c1ccccc1 2993744 GEKASGKQHQTLLD-NRFANRHFSA-N 433.766 5.743 0 50 IKAA CCOc1cc(/C=C/c2cc(C(F)(F)F)[nH]c(=O)n2)ccc1OCc1ccc(F)cc1 9968715 MDZXTIGAGVBTGF-WEVVVXLNSA-N 434.389 5.076 0 50 IKAA Cc1cc(C)n(Cc2ccc(C(=O)N3CCC[C@@H](Nc4ccc(C(C)C)cc4)C3)cc2)n1 12305457 ILAUFIINARQJPY-AREMUKBSSA-N 430.596 5.388 0 50 IKAA COc1ccc2[nH]c3c(c2c1)CCN(C(=O)Nc1ccc(Cl)cc1)[C@@H]3c1ccccc1C 13961453 USQACFPSNVSOSG-RUZDIDTESA-N 445.950 6.318 0 50 IKAA COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC[C@H](C)c2ccccc2)CC1 20537431 GWJCPJWOGOXZNL-FQEVSTJZSA-N 447.583 5.366 0 50 IKAA COc1ccc(C2=NN3[C@H](c4ccc(Cl)cc4)Oc4ccc(Cl)cc4[C@H]3C2)cc1 36352125 NAYSTQYIMRWPFE-GGAORHGYSA-N 425.315 6.244 0 50 IKAA Cc1onc(-c2ccccc2Cl)c1C(=O)NCc1cccnc1Oc1cccc(F)c1 486093692 IMVAETPKXVGTFA-UHFFFAOYSA-N 437.858 5.560 0 50 IKAA COc1ccc(N2C(=O)CC[C@H](c3nc(C4CCCC4)no3)[C@H]2c2ccccc2OC)cc1 904355782 ATSBEQBCDBLYAS-XUZZJYLKSA-N 447.535 5.396 0 50 IKAA O=C(CC(C1CCC1)C1CCC1)N1CCCC[C@@H](CN=c2[nH]c3cccc(F)c3s2)C1 1875338316 TWVNXJGMWHNPRT-KRWDZBQOSA-N 443.632 5.504 0 50 IKAA Cc1cccc(-c2cc(C(=O)N3CCC4(CC3)OCCO4)c3ccc(Cl)c(C)c3n2)c1 1073986 BOKUFZDUUFLMBR-UHFFFAOYSA-N 436.939 5.151 0 50 IKAA Cc1ccc(C(=O)Nc2ccccc2N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c(C)c1 1113826 GJJKKEMJUKUVGJ-UHFFFAOYSA-N 447.966 5.172 0 50 IKAA O=C(Nc1ccccc1)c1ccccc1OC(=O)c1cc(-c2ccccc2)nc2ccccc12 2079097 ZIPYXYZTPNOBEJ-UHFFFAOYSA-N 444.490 6.373 0 50 IKAA CC(C)c1ccc(-c2cc(C(=O)OCC(=O)c3ccc(Cl)cc3)c3ccccc3n2)cc1 2284969 YLLMRPVAYZTJRA-UHFFFAOYSA-N 443.930 6.718 0 50 IKAA CCCc1ccc(-c2csc(NC(=O)c3cc4ccccc4oc3=O)c2C(=O)OC)cc1 2759723 XSYRVSBLSOFFAV-UHFFFAOYSA-N 447.512 5.513 0 50 IKAA COC(=O)c1ccc(Cl)c(NC(=O)c2ccc(CSc3ccc(C)cc3)cc2)c1 2877915 HKLXAFRQNVFYGP-UHFFFAOYSA-N 425.937 5.980 0 50 IKAA O=C(COc1ccc(C2CCCCC2)cc1)Nc1ccc(N2CCOCC2)c(Cl)c1 4755886 OCBBOPNPVZOCTC-UHFFFAOYSA-N 428.960 5.242 0 50 IKAA Fc1ccccc1[C@@H]1CC(c2ccc(Cl)cc2)=NN1c1cccc(Br)c1 15636037 VESFJQSCUIANLK-NRFANRHFSA-N 429.720 6.597 0 50 IKAA O=C(c1ccc(-c2ccccc2)cc1)N1CCN(Cc2ccccc2Br)CC1 19789381 QWBDDMWPWSNMTF-UHFFFAOYSA-N 435.365 5.074 0 50 IKAA COc1ccc(CN(Cc2cccnc2)C[C@@H]2CCCN(C3CCCCC3)C2)cc1OC 55254222 XWQOTDKUAALVKE-DEOSSOPVSA-N 437.628 5.146 0 50 IKAA O=C(Nc1ccc(Cl)cc1)[C@@H]1CN(C(=O)c2cccc(-c3ccco3)c2)CC(F)(F)C1 1772598921 PMTPYUTZAJWGPE-KRWDZBQOSA-N 444.865 5.336 0 50 IKAA COc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccccc2)N2NC=NC2=N3)cc1 633741 VFKJIMSMWKLQNW-DNQXCXABSA-N 442.906 5.153 0 50 IKAA Cc1ccccc1NC(=O)c1c(NC(=O)c2ccncc2)sc2c1CC[C@@H](C(C)(C)C)C2 644024 ANSSEJLJGGQVBU-GOSISDBHSA-N 447.604 6.107 0 50 IKAA CCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 1143761 QZYXWEASJIOKEI-UHFFFAOYSA-N 435.380 5.317 0 50 IKAA Cc1c(OCC(=O)N2CCCc3ccccc32)ccc2c(-c3ccccc3)cc(=O)oc12 1155617 QORQQEKWAHTYBA-UHFFFAOYSA-N 425.484 5.127 0 50 IKAA Cc1cccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4)cc3s2)c1C 1172777 NAHKOVBVRNRJQP-UHFFFAOYSA-N 447.585 5.896 0 50 IKAA COC(=O)c1c(NC(=O)c2cc3ccccc3oc2=O)sc2c1CC[C@H](C(C)(C)C)C2 1953190 LDVAQCDALLUJMW-AWEZNQCLSA-N 439.533 5.044 0 50 IKAA Cc1ccc(OC(=O)N[C@]2(C(Cl)(Cl)Cl)Oc3ccc(C(C)(C)C)cc3O2)cc1 2067061 SEJLUSNMXZOEJM-HXUWFJFHSA-N 444.742 5.876 0 50 IKAA Cc1nnc(N2C(=N)S/C(=C\c3c(-c4ccccc4)n(C)c4ccccc34)C2=O)s1 2817611 USACARUGMJVSDE-AQEWOIMGSA-N 431.546 5.061 0 50 IKAA CCN(C(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)c1ccccc1 2862436 TUMWAYOEBLEYBW-UHFFFAOYSA-N 429.523 6.631 0 50 IKAA COc1ccc(C2N(C(=O)c3ccccc3)[C@H]3CCC[C@@H](C3)N2C(=O)c2ccccc2)cc1 3139504 CMIHCKNDLZCTQG-ZEQRLZLVSA-N 440.543 5.303 0 50 IKAA CCCCc1ccc(NC(=O)COc2ccc(C(=O)NCCc3ccccc3)cc2)cc1 4291029 ZKFOZKDSCVWRDJ-UHFFFAOYSA-N 430.548 5.019 0 50 IKAA Cc1cc(O)c(-c2n[nH]c3c2[C@H](c2ccc(Cl)cc2)N(Cc2cccnc2)C3=O)cc1C 9243390 DOTYCLSFTPYXFA-DEOSSOPVSA-N 444.922 5.193 0 50 IKAA CSc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)CCc2cccs2)cc1 11933176 HNZUZEYHPWICCX-VWLOTQADSA-N 432.614 6.058 0 50 IKAA O=C(CCc1ccccc1Cl)N1CCC[C@H](c2[nH]ncc2-c2ccc(F)c(F)c2)C1 12167137 FOXZZGKWNHFGAS-KRWDZBQOSA-N 429.898 5.347 0 50 IKAA COC(=O)c1c(NC(=O)CCC(=O)O)sc(C)c1-c1ccc(C2CCCCC2)cc1 17096563 VZBPOXAQRKXAHV-UHFFFAOYSA-N 429.538 5.361 0 50 IKAA Cc1ccc(C(=O)N[C@H](Nc2cccc(Br)c2)C(Cl)(Cl)Cl)cc1 19800267 PLUZDMSVGCWSQG-HNNXBMFYSA-N 436.564 5.296 0 50 IKAA COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC[C@@H](C)c2ccccc2)CC1 20537429 GWJCPJWOGOXZNL-HXUWFJFHSA-N 447.583 5.366 0 50 IKAA Brc1ccc2c(c1)[C@@H]1CC(c3ccc4ccccc4c3)=NN1C1(CCCCC1)O2 25577513 KGVFHFPUOPVGQI-QHCPKHFHSA-N 447.376 6.806 0 50 IKAA Fc1ccc(C2=NN3[C@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2ccc(F)cc2)cc1 25782596 BTQABEHTWQHGQV-IFMALSPDSA-N 431.269 6.514 0 50 IKAA CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@H](CC[C@H]4[C@H](C)/C=C/CC(C)C)C3=CC[C@@]2(O)C1 257349154 LXONHUHTKUAOAE-DACIMDOTSA-N 440.668 6.771 0 50 IKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4Cc5no[n+]([O-])c5C[C@]4(C)[C@H]3CC[C@@]12C 257350363 WOECLDQDCSEWTG-QGAGPTKBSA-N 428.661 6.344 0 50 IKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CCC(C)C)[C@@H](c3ccnn3C(C)C)C2=C1O 888090252 NVMZUAIBDOYYKP-DEOSSOPVSA-N 445.567 5.315 0 50 IKAA Clc1ccc2oc3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3c2c1 1776011400 KBYZBOKBZLTSPI-UHFFFAOYSA-N 433.898 7.425 0 50 IKAA Cc1ccc(Cl)cc1-n1nc([C@@H]2OCCc3ccccc32)nc1CC12COC(C)(C1)C2 1875348579 VXUMVEIRZBCUHR-PBGLPUTKSA-N 435.955 5.003 0 50 IKAA COc1cc2c(-c3ccccc3OC)nc3c(c(C)nn3-c3ccccc3)c2cc1OC 988434 DLNMVHXVMQPHJQ-UHFFFAOYSA-N 425.488 5.575 0 50 IKAA CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccc3ccccc23)n2c(nc3ccccc32)N1 1423653 HMOOXPCJUYVSBY-SANMLTNESA-N 430.511 6.117 0 50 IKAA COc1ccc(C(=O)Oc2ccc3c(=O)c(-c4ccccc4Cl)coc3c2)cc1OC 1770875 AADGYBYPLUNFBM-UHFFFAOYSA-N 436.847 5.350 0 50 IKAA biogenic O=C1N[C@H](c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)Nc2ccccc21 2166699 KIKZPBWISDGSMB-HHHXNRCGSA-N 436.511 5.699 0 50 IKAA CC(C)(C)c1ccc(CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)cc1 2260352 ZYWLOAUPQIJIKM-UHFFFAOYSA-N 434.992 6.629 0 50 IKAA COc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc(Cl)cc2Cl)c(OC)c1 2836640 NNSCJVHSSSNTJR-UHFFFAOYSA-N 445.302 5.515 0 50 IKAA CCc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(C)c(C)c4)c3)nc2c1 2982344 AHHBHOLGUWFZOV-UHFFFAOYSA-N 443.572 6.109 0 50 IKAA Cc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4cc(C)c(C)cc4o3)c2)cc1 2983049 CHUDKMSDGTUXIZ-UHFFFAOYSA-N 449.963 6.200 0 50 IKAA CCCCOc1ccc([C@H]2C=C(Nc3ccc(C)cc3)C(=O)N2c2ccc(C)cc2)cc1 3668660 HYJKTEOFDOGPGQ-HHHXNRCGSA-N 426.560 6.566 0 50 IKAA CCOc1ccc(C(=O)Nc2cccc(-c3nc4cc(Cl)cc(Cl)c4o3)c2)cc1 8589861 YBTCQFISFDEIHE-UHFFFAOYSA-N 427.287 6.453 0 50 IKAA C[C@H]1CCCCN1C(=O)c1ccccc1NC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)o1 9614348 XNWFIQRANGDVEM-CBKZDSQWSA-N 446.591 6.014 0 50 IKAA COc1ccc([C@H]2CC(c3ccc(Br)cc3)=NN2C(=O)Cc2ccccc2)cc1 16383461 CMSRRYQWPGURQP-HSZRJFAPSA-N 449.348 5.378 0 50 IKAA COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)N([C@@H]1CCc3ccccc3C1)CC2 43159166 GCHICBJQVBZXBS-YIXXDRMTSA-N 433.979 5.862 0 50 IKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4CC5(CC[C@]4(C)[C@@H]3CC[C@]12C)OCCO5 257347388 GPAYFLROALHUFV-AMNDBFJOSA-N 428.701 7.771 0 50 IKAA CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@@H]3C(=O)C[C@@]12C 257347815 VHWDKHQGPSRJLD-BERKWIFISA-N 436.592 5.639 0 50 IKAA CC(=O)O[C@@H]1CC[C@@H]2CC[C@@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@]4(C)CC[C@H]3[C@@]2(C)[C@H]1O 257349620 PJMRSXHCPMQGJA-YEHDBOJLSA-N 446.716 7.010 0 50 IKAA O=C(Nc1nnc(-c2cccc(C(F)(F)F)c2)s1)c1cccc(Br)c1 1875303440 XMNGRSHLZNZKMZ-UHFFFAOYSA-N 428.233 5.239 0 50 IKAA COCCOc1ccccc1-c1nc(C2CC3(C2)CC32CC2)n(-c2ccc(C)c(F)c2)n1 1875347517 OQBXDPIFYBHSEU-UHFFFAOYSA-N 433.527 5.455 0 50 IKAA c1ccc(CCn2c3ccccc3c3nnc(SCc4ccc5nonc5c4)nc32)cc1 720900 TUBYATAHDVEIRP-UHFFFAOYSA-N 438.516 5.051 0 50 IKAA aggregator COc1ccc(CN(CC[C@@H](c2ccccc2)[C@@H]2CCOC(C)(C)C2)C(C)=O)cc1OC 856842 RMBQATLXSBUNCR-RPWUZVMVSA-N 439.596 5.431 0 50 IKAA biogenic COc1ccc([C@@H]2CC(c3ccc(Br)cc3)=Nc3ccccc3N2C(C)=O)cc1 1057910 WPMCTZAURKZCDF-DEOSSOPVSA-N 449.348 6.076 0 50 IKAA CCOc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccccc4C)nc3c2)cc1 1174312 MYWNFRXQXKLWBZ-UHFFFAOYSA-N 431.517 5.329 0 50 IKAA Cc1cccc(C)c1OCc1nc2c3c(-c4ccccc4)c(-c4ccccc4)oc3ncn2n1 1771078 BPQMNHZEWOZEMT-UHFFFAOYSA-N 446.510 6.400 0 50 IKAA Cc1noc(C)c1CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccccc1 1896056 ZXRXPCMINQOSJB-UHFFFAOYSA-N 445.569 6.011 0 50 IKAA CCCOC(=O)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cc1 2312747 AEPNLVCZHOMIAW-UHFFFAOYSA-N 433.291 5.776 0 50 IKAA C[C@@H](NC(=O)c1cc2cc(Br)ccc2oc1=O)c1ccc(C(C)(C)C)cc1 2784809 PYGANGVRBASPBZ-CYBMUJFWSA-N 428.326 5.344 0 50 IKAA Fc1cc(Cl)c(CSc2nnc(-c3ccccc3)n2Cc2ccccc2)cc1F 2997744 CLFUVKVQRMYMHB-UHFFFAOYSA-N 427.907 6.217 0 50 IKAA COc1cccc(-c2nnc(-c3ccccc3NC(=O)c3cccc(C(F)(F)F)c3)o2)c1 8590789 HPEAWXDLOMUHML-UHFFFAOYSA-N 439.393 5.683 0 50 IKAA O=C(NC(=S)Nc1ccc(C(=O)O)c(Cl)c1)c1ccc(-c2ccc(Cl)cc2)o1 9428511 YCRJWDXAXFCBSB-UHFFFAOYSA-N 435.288 5.078 0 50 IKAA Cc1c(C(=O)NCCC2=CCCCC2)sc2ncnc(N[C@H](C)c3nccs3)c12 12279625 FWJJWCXYBHOEFA-CQSZACIVSA-N 427.599 5.250 0 50 IKAA Cc1ccc(-c2csc(NC(=O)[C@H]3CC=CC[C@H]3C(=O)O)c2C(=O)OC(C)C)cc1C 19634507 IEUJAOYRBMJNLP-ZWKOTPCHSA-N 441.549 5.203 0 50 IKAA Clc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2cccc(Cl)c2)cc1 25868998 JWPFNQGFLLGXRP-IFMALSPDSA-N 429.734 6.889 0 50 IKAA C[C@H]1CCC[C@H](N(C)/C(Sc2ccccc2)=C(/C(Cl)=C(Cl)Cl)[N+](=O)[O-])C1 32666325 JGNUTSMIXPTDHH-UZXCTNKVSA-N 435.804 6.621 0 50 IKAA O=C1[C@H]2[C@@H](c3ccc(Cl)cc3Cl)N(c3ccccc3)O[C@H]2C(=O)N1c1ccccc1 138429220 JSOJSWOILFOYBD-PWRODBHTSA-N 439.298 5.045 0 50 IKAA O=C(Nc1ccccc1Cl)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccccc1)N2 239339115 LSEFRFXCYUDJGN-PWLKQHPYSA-N 428.963 6.889 0 50 IKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H](CC[C@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CC[C@H](C)C(C)C)C1 257348254 CVXQLNHSKSSFSQ-AKBABUARSA-N 444.744 8.285 0 50 IKAA Cc1cnccc1-c1ccc(C(=O)N[C@@H](CC2CCCCC2)C(=O)OC(C)(C)C)s1 2325853384 OCELYDOMKHLCJL-IBGZPJMESA-N 428.598 5.529 0 50 IKAA CCC[C@H]1[C@H]2C[C@H](CN(C(=O)c3ccccc3-c3cccc(C)c3)C2)[C@@H]2CCCC(=O)N12 2356145718 SMLNXXGTZJPDQR-DDOAZUFRSA-N 430.592 5.304 0 50 IKAA COc1cc(OC)cc(C(=O)Nc2ccc3oc(-c4ccc(OC)c(Cl)c4)nc3c2)c1 666552 FMSDKUJHAGRCPS-UHFFFAOYSA-N 438.867 5.426 0 50 IKAA O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(Cn2cc(Br)cn2)cc1 999532 SUPZVJLIBVCOPT-UHFFFAOYSA-N 425.113 5.253 0 50 IKAA COc1ccc(C(=O)NCCc2c(C)[nH]c3ccc(OCc4ccccc4)cc23)cc1OC 1097583 XWUKFYMUYRYSCV-UHFFFAOYSA-N 444.531 5.045 0 50 IKAA biogenic,in-vitro CC[C@@H](Oc1ccccc1)C(=O)Nc1cccc(NC(=O)[C@@H](CC)Oc2ccccc2)c1 1116560 BGUCMNOSCWWCIW-DNQXCXABSA-N 432.520 5.279 0 50 IKAA CCCCCOc1ccc(/C=C/C(=O)Nc2cc(OC)c(Cl)cc2OC)cc1OC 1799596 AJAXFOHPLCQVEG-PKNBQFBNSA-N 433.932 5.587 0 50 IKAA CSc1nnc2c(n1)O[C@H](c1ccccc1OCc1ccccc1)Nc1ccccc1-2 2084912 AJAYLZHLEPQHOI-JOCHJYFZSA-N 428.517 5.343 0 50 IKAA Cc1cc(Br)cc(C)c1NC(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 2170293 FWKLHQHCDHTFDS-UHFFFAOYSA-N 439.136 6.885 0 50 IKAA CCn1c(SCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)nnc1-c1ccco1 2263684 OKUUCTJPQJBHRR-UHFFFAOYSA-N 445.548 5.417 0 50 IKAA COc1ccc(-c2ccccc2)cc1NCc1ccc(OCc2ccccc2)c(OC)c1 2894014 KKIMKSWBMGMUAB-UHFFFAOYSA-N 425.528 6.562 0 50 IKAA COc1ccc(-n2c(SCCC(C)C)nc3sc4c(c3c2=O)CC(C)(C)OC4)cc1 2956927 AFIRXMJROFZJJD-UHFFFAOYSA-N 444.622 5.445 0 50 IKAA Cc1ccc2oc(-c3cc(NC(=O)c4sc5ccccc5c4Cl)ccc3O)nc2c1 2968505 KHWIGTHNMNYJOX-UHFFFAOYSA-N 434.904 6.629 0 50 IKAA O=C(CC[C@@H]1CCCN(C(=O)CCc2c[nH]c3ccccc23)C1)Nc1ccc(Cl)cc1 12315394 QKXAVKVSUSCGSZ-SFHVURJKSA-N 437.971 5.411 0 50 IKAA c1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2CC(c3cccs3)=NN2c2ccccc2)cc1 12492981 ZVQCRIFHBWPQOM-SANMLTNESA-N 446.579 6.957 0 50 IKAA CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@](=O)(c1ccc(N(C)C)cc1)[C@@H](O)c1ccccc1F 239338613 KVALJVQIKPOBBW-BCPQDJQPSA-N 447.531 5.964 0 50 IKAA O=C1C[C@H](c2cccnc2N2CCCCC2)c2cn(Cc3ccccc3)c3cccc(c23)N1 263587276 FDIVCANOMISGKZ-JOCHJYFZSA-N 436.559 5.549 0 50 IKAA CCC(CC)Cn1nc(Cc2c(F)cccc2Cl)nc1-c1cc2n(c1)CCSC2 1875348665 YKYBCEUXICLPEW-UHFFFAOYSA-N 432.996 5.813 0 50 IKAA Cc1c(NC(=O)c2csc(C3CCCCC3)c2)cccc1C(=O)N1CCSCC1 2325840719 MYUZFBWMBALIPT-UHFFFAOYSA-N 428.623 5.546 0 50 IKAA CCOc1ccc(-c2nc3c(c(C)nn3-c3ccccc3)c3cc(OC)c(OC)cc23)cc1 857660 SMZNYKDZIMNKJH-UHFFFAOYSA-N 439.515 5.965 0 50 IKAA COc1cc(NC(=O)COc2cc(C)c(Cl)c(C)c2)ccc1NC(=O)c1cccs1 1064693 HMEQRRHHPVBFPH-UHFFFAOYSA-N 444.940 5.297 0 50 IKAA COc1ccccc1NC(=O)c1c(NC(=O)Cc2ccccc2)sc2c1CC[C@@H](C)C2 1081625 ZCPGQHWXXPDJPV-MRXNPFEDSA-N 434.561 5.315 0 50 IKAA CC(C)Cn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nnc1-c1ccccc1 1147837 PHVBQOAHUOHCMR-UHFFFAOYSA-N 434.487 5.351 0 50 IKAA CSc1nnc2c(n1)O[C@H](c1ccc(Cl)cc1Cl)N(C(C)=O)c1ccccc1-2 1171685 GYUBNDGCSIQWPA-GOSISDBHSA-N 433.320 5.011 0 50 IKAA COc1cccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(C)cc(C)c4o3)c2C)c1 1172449 KVBXKUZLEHJAHA-UHFFFAOYSA-N 445.544 5.555 0 50 IKAA CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)Nc2cccc(Cl)c2)cc1 1206046 JTOZBFHJMBELFS-UHFFFAOYSA-N 449.359 5.212 0 50 IKAA CCCCCCOC(=O)c1cc(-c2ccc(Br)cc2)nc2c(C)cccc12 2303042 YMFCPWUMHRAZMA-UHFFFAOYSA-N 426.354 6.710 0 50 IKAA CC[C@H](Sc1nnc(-c2ccccc2)n1-c1ccccc1)C(=O)Nc1ccc(Cl)cc1 2835277 AXUKQJYHZPITAZ-NRFANRHFSA-N 448.979 6.097 0 50 IKAA CCOc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C)c(C)cc4o3)cc2)c1 2983563 UWNNFIGHFNQGKZ-UHFFFAOYSA-N 445.544 5.637 0 50 IKAA CC(=O)c1cccc(NC(=O)c2cc(-c3ccccn3)nc3ccc(Br)cc23)c1 6211481 JRRMFHHDQKOKEX-UHFFFAOYSA-N 446.304 5.514 0 50 IKAA C/C=C/c1ccc(OCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)c(OC)c1 8432515 BODJXCDTUSLHQU-ZZXKWVIFSA-N 446.934 5.838 0 50 IKAA O=C(c1ccccc1OC1CCN(Cc2cccc(C(F)(F)F)c2)CC1)N1CCCCC1 11662542 WVKBNOHXTQRPHK-UHFFFAOYSA-N 446.513 5.375 0 50 IKAA O=S(=O)(CCCCC(Cl)(Cl)Cl)Oc1cc(Cl)c(Cl)cc1Cl 20074329 ZMZPDQNGGMALTJ-UHFFFAOYSA-N 434.983 5.896 0 50 IKAA Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3ccn(Cc4ccc(F)cc4)n3)cc12 20616102 JELRVMWWFONAOL-UHFFFAOYSA-N 431.496 5.032 0 50 IKAA O=C(CSc1nc2c(n1C(=O)c1ccc(Cl)cn1)CCCC2)c1ccc(Cl)cc1 623425 GJGXXWNGFRRHCA-UHFFFAOYSA-N 446.359 5.127 0 50 IKAA Cc1ccccc1-c1cc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)c2ccccc2n1 650173 WOWZZTGWQBNSFJ-UHFFFAOYSA-N 441.556 5.502 0 50 IKAA O=C(Nc1ccc(NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1)c1ccccc1 851582 GMRYAGTXMPZJJK-UHFFFAOYSA-N 444.512 5.532 0 50 IKAA O=S(=O)(c1ccccc1)c1nc(-c2cccs2)oc1SCc1ccc(F)cc1 1060567 MWMALQKGEGRQED-UHFFFAOYSA-N 431.535 5.667 0 50 IKAA COc1ccc(Br)cc1C(=O)Nc1ccc2oc(-c3ccccc3C)nc2c1 1186159 YSPGRSBNZQLXFR-UHFFFAOYSA-N 437.293 5.827 0 50 IKAA Nc1nnc(SCC(=O)N2c3ccccc3Sc3ccc(C(F)(F)F)cc32)s1 1808494 KUNRGCUMLRNTRI-UHFFFAOYSA-N 440.497 5.061 0 50 IKAA CCCOc1ccc(C(=O)Nc2scc(-c3ccc(Cl)cc3)c2C(=O)OC)cc1 2750875 AIFRXBXTFDICRP-UHFFFAOYSA-N 429.925 5.896 0 50 IKAA Cc1ccccc1OCCCOc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1 2815316 UZBUSEWXNQPOMX-UHFFFAOYSA-N 446.572 5.687 0 50 IKAA Cc1c(NC(=O)COc2ccc3ccccc3c2)cccc1-c1nc2cc(Cl)ccc2o1 2980266 PYWADRTYCLMQRE-UHFFFAOYSA-N 442.902 6.627 0 50 IKAA CCCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1 2983522 JZPFYXJVAUYPQG-UHFFFAOYSA-N 431.517 5.410 0 50 IKAA CSc1ccc(C(=O)[C@H]2CCCN(Cc3ccc4cc(NC(C)=O)ccc4n3)C2)cc1 11820824 YHCQXDHKCFYIIV-FQEVSTJZSA-N 433.577 5.010 0 50 IKAA COc1cc(CN[C@@H](C)c2cnn(-c3ccccc3)c2C)ccc1OCc1ccccc1 12298768 FUGKFDCXVURYIN-FQEVSTJZSA-N 427.548 5.619 0 50 IKAA Cn1c2ccccc2c2cc(C(=O)N3CCC(c4ccnc(-c5ccccc5)n4)CC3)ccc21 14981104 UKUMXKSUIWMTQY-UHFFFAOYSA-N 446.554 5.808 0 50 IKAA O=C(c1ccccn1)N(C1CC1)[C@H](Cc1ccccc1)C1CCN(Cc2cccs2)CC1 14992470 ALUDCYZPJVIRSK-AREMUKBSSA-N 445.632 5.271 0 50 IKAA CCOC(=O)c1c(NC(=O)CSc2nc3ccccc3s2)sc2c1CC[C@@H](C)C2 19645310 CUWPNYRCQJNUEN-GFCCVEGCSA-N 446.619 5.390 0 50 IKAA CCOc1ccc(CN(CCc2ccc3c(c2)OCO3)Cc2cc(OC)ccc2OC)cc1 19782348 QJSBFADNJBPBQO-UHFFFAOYSA-N 449.547 5.076 0 50 IKAA biogenic CCOc1ccccc1NC(=O)c1cc(NC(=O)Cc2ccc(OC)cc2)ccc1Cl 214076349 PJAQTPQPKHZURM-UHFFFAOYSA-N 438.911 5.181 0 50 IKAA COCCn1cc(CCCC(=O)N2CCCC[C@H]2c2nc3ccccc3[nH]2)c2ccccc21 252497691 QNBIFXDGEZKZQK-VWLOTQADSA-N 444.579 5.241 0 50 IKAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC(=O)[C@@]12C 253614052 XHQVLSIVZIPGLE-MABQQBSJSA-N 446.628 5.345 0 50 IKAA CC(C)(C)OC(=O)N1CCC(C(F)(F)C(=O)N2CCC[C@H]2c2ccccc2Cl)CC1 328590132 LCRKRWRCBQQCLC-SFHVURJKSA-N 442.934 5.286 0 50 IKAA CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(=O)O 885164194 OXPWLSZVTHVKQN-UHFFFAOYSA-N 426.682 8.215 0 50 IKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CC(C)C)[C@H](c3ccc(Cl)cc3)C2=C1O 888089550 MWOYSVJZPPWEFP-QFIPXVFZSA-N 433.939 5.800 0 50 IKAA COc1cc(NC(=O)c2csc3c2CCC(C)(C)C3)ccc1NC(=O)c1cccnc1 1875335954 NHNHMGPYAYRNSB-UHFFFAOYSA-N 435.549 5.171 0 50 IKAA O=C(Cc1c(-c2ccccc2)oc2cc3c(cc12)OCO3)NCCc1c[nH]c2ccccc12 2049252009 WIIFTUDSXRVARN-UHFFFAOYSA-N 438.483 5.211 0 50 IKAA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cccc(Br)c3)c2C(N)=O)C1 1172985 MMHMLNDJTCOGPI-GFCCVEGCSA-N 435.387 5.013 0 50 IKAA O=C(Nc1ccc(C(=O)Nc2cccc3ccccc23)cc1)c1ccc(C(F)(F)F)cc1 1207401 FIDCDJUGHXKMPP-UHFFFAOYSA-N 434.417 6.363 0 50 IKAA CC(C)COP(=O)(OCC(C)C)[C@@H](Nc1ccccc1)c1ccccc1C(F)(F)F 1785979 ZEDWZALLYXESMO-OAQYLSRUSA-N 443.446 7.354 0 50 IKAA CCCOc1ccc([C@@H](CC(=O)c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1 2276920 GAVGLKMTUCJQBT-XMMPIXPASA-N 442.964 5.917 0 50 IKAA CCc1ccc(-c2nc3ccccc3c(C(=O)Nc3ccc(OC)c(OC)c3)c2C)cc1 2867510 NMURHGJBFQCDLD-UHFFFAOYSA-N 426.516 6.042 0 50 IKAA Cc1cc(-c2nc3ccccc3s2)ccc1NC(=O)c1sc2ccccc2c1Cl 2884933 VNHSKVOYBWCWSY-UHFFFAOYSA-N 434.973 7.392 0 50 IKAA NC(=O)c1c(NC(=O)CC(c2ccccc2)c2ccccc2)sc2c1CCCCCC2 2922212 IECLWIDDUPJUAL-UHFFFAOYSA-N 432.589 5.667 0 50 IKAA CSc1nnc2c(n1)O[C@@H](c1ccc(-c3ccc(F)cc3)o1)N(C(C)=O)c1ccccc1-2 2977886 VWRQOWOOHVEXOT-QFIPXVFZSA-N 448.479 5.104 0 50 IKAA Cc1ccccc1[C@@]1(c2ccccc2)OC(=O)[C@@](c2ccccc2)(c2ccccc2C)OC1=O 3080922 NSFZKXVDYVHTBV-LOYHVIPDSA-N 448.518 5.591 0 50 IKAA CCCC[C@H](CC)COP(=O)(OC[C@@H](CC)CCCC)OC[C@@H](CC)CCCC 3875504 GTVWRXDRKAHEAD-HJOGWXRNSA-N 434.642 8.794 0 50 IKAA biogenic CC(C)c1csc(CN2CCc3c([nH]c4ccccc34)[C@H]2c2nc3ccccc3n2C)n1 23366905 DOMBHJFPMMFZOE-VWLOTQADSA-N 441.604 5.782 0 50 IKAA CCOc1ccccc1[C@@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3ccc(Cl)cc3)=NN12 25582299 IOCFQSZAKAGXAA-QPPBQGQZSA-N 439.342 6.634 0 50 IKAA COc1ccc(-c2csc(N3N=C(c4cccs4)C[C@@H]3c3ccc(C)cc3)n2)c(O)c1 39959726 RTCCKAYEADDTTF-OAQYLSRUSA-N 447.585 6.250 0 50 IKAA Cc1cc(C)c2nc(S[C@H]3CC(=O)N(c4cccc5ccccc45)C3=O)nc(C)c2c1 100119853 CFPQTQNYGUJIPV-NRFANRHFSA-N 427.529 5.132 0 50 IKAA CSc1ccc([C@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4c3c2cn4C(C)C)cc1 253396223 AXJCKGKHGXKXGE-JOCHJYFZSA-N 431.561 5.144 0 50 IKAA biogenic CC(C)[C@H](CC(=O)N1CCCCC1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 253411714 OZQOUHYYOATZQA-SFHVURJKSA-N 435.520 5.013 0 50 IKAA biogenic O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(I)cc1 997123 CSGZGROUTXMWHP-UHFFFAOYSA-N 425.575 5.216 0 50 IKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Cl)c2cccc(C)c2C)cc1 1127946 MEFJLJKBWURCCZ-UHFFFAOYSA-N 442.968 5.099 0 50 IKAA COc1ccc(Cc2nnc(NC(=O)c3ccccc3Oc3ccccc3)s2)cc1OC 1128440 LFVGDHDHXDYEMJ-UHFFFAOYSA-N 447.516 5.191 0 50 IKAA Cc1ccc(CN(c2ccc(C(=O)Nc3ccc(F)c(Cl)c3)cc2)S(C)(=O)=O)cc1 1149688 RSODIENGHHUZAR-UHFFFAOYSA-N 446.931 5.006 0 50 IKAA Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccccc1Br 1179825 SROSPRYRHXBORR-UHFFFAOYSA-N 426.097 5.972 0 50 IKAA CCCOc1ccc(C(=O)NC(=S)Nc2nc(-c3cc(C)ccc3C)c(C)s2)cc1 2112475 XBKPIXLMMPNJKC-UHFFFAOYSA-N 439.606 5.651 0 50 IKAA CCc1nnc(NC(=O)c2cc(-c3ccc(Cl)c(Cl)c3)nc3ccccc23)s1 2736651 REPHDPDJTPWMID-UHFFFAOYSA-N 429.332 5.875 0 50 IKAA Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NS(=O)(=O)c1ccc(Cl)cc1 2767413 XBYYQMNKYPGRPV-UHFFFAOYSA-N 444.771 5.309 0 50 IKAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(NC(=O)c2cccs2)cc1 2849811 KZDGFNDXYASYJA-LBPRGKRZSA-N 435.332 5.713 0 50 IKAA CCOC(=O)c1c(NC(=O)CSc2nc(-c3ccccc3)cs2)sc2c1CCC2 2890887 OEGJGGKEOFPDFM-UHFFFAOYSA-N 444.603 5.268 0 50 IKAA Clc1c(Cl)c(COc2ccccc2)c(Cl)c(Cl)c1COc1ccccc1 2900701 SWNGTRWCOWYKFP-UHFFFAOYSA-N 428.142 7.458 0 50 IKAA CCOC(=O)c1c(NC(=O)c2c(C)noc2C)sc2c1CCCCCCCCCCC2 8454839 PZIPMINZCHTYDI-UHFFFAOYSA-N 446.613 6.391 0 50 IKAA CC1=CC(C)(C)N(C(=O)[C@H](Sc2nnc(C)s2)c2ccccc2)c2cc(C)c(C)cc21 9357789 HHYTWNONGFBIMU-JOCHJYFZSA-N 449.645 6.525 0 50 IKAA COc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(Cl)cc2)n2ncnc2N3)cc1 9495825 ZHUAVJIBMUZNCL-DNQXCXABSA-N 442.906 5.500 0 50 IKAA O=C(c1ccc(Oc2ccccc2)cc1)[C@H]1CCCN(C(=O)Nc2ccc3c(c2)OCO3)C1 12432567 VPWZURGZKJLXAN-IBGZPJMESA-N 444.487 5.334 0 50 IKAA Cc1cc(C(F)(F)F)nc2sc3c(c12)N[C@H](c1ccccc1OC(F)F)NC3=O 13959005 XRJLLRDIXFCHGC-AWEZNQCLSA-N 429.370 5.079 0 50 IKAA CCN1CCN(c2c(Cl)cccc2NC(=O)c2sc3ccccc3c2Cl)CC1 16383757 OEWQPOBBISIUCT-UHFFFAOYSA-N 434.392 5.602 0 50 IKAA O=C(c1ccccc1)c1cc(C(=O)c2cccc3ccccc23)n2cnc3ccccc3c12 19924571 AULIRXODDFDIME-UHFFFAOYSA-N 426.475 6.103 0 50 IKAA COc1ccc(-c2csc(NC(=O)c3cc4c(C(F)(F)F)nn(C)c4s3)n2)cc1 20608211 LSDRLAURSGIUKM-UHFFFAOYSA-N 438.456 5.038 0 50 IKAA CC12[C@@H]3c4cccc5cccc(c45)[C@@H]3N([C@H]3c4cccc5cccc(c45)[C@H]31)N2c1ccccc1 252427844 IDPUIWYSFAENMW-VKONIRKNSA-N 436.558 7.479 0 50 IKAA CC(C)(C)Cc1nc(-c2ccc(C(=O)Nc3cccc(C(=O)OC(C)(C)C)c3)cc2)no1 2325776769 XBOSQDHZQCPSAI-UHFFFAOYSA-N 435.524 5.533 0 50 IKAA CC1=C(c2cc(C(=O)Nc3ccc(Cl)cc3)nc(S)n2)Sc2ccccc2N1 623201 LHOOPAUQZLORDN-UHFFFAOYSA-N 426.954 5.577 0 50 IKAA O=C(Nc1ccc(-c2noc(-c3cccs3)n2)cc1)c1cccc(Br)c1 646907 CYWXSYJNNAQFHY-UHFFFAOYSA-N 426.295 5.480 0 50 IKAA CC1=CC(C)(C)N(C(=O)/C=C/c2ccco2)c2ccc(OC(=O)/C=C/c3ccco3)cc21 708286 IDYDTONCIAPYDQ-JOWSBRCASA-N 429.472 5.733 0 50 IKAA O=C(NCc1cccs1)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Cl 753590 PYPAFXOCJSAFGD-UHFFFAOYSA-N 436.846 5.060 0 50 IKAA C[C@@H]1CCc2c(sc3ncnc(SCC(=O)Nc4cc(Cl)ccc4Cl)c23)C1 957828 ZJPXFDIPRCJVIU-SNVBAGLBSA-N 438.405 5.854 0 50 IKAA COc1ccc(NC(=O)c2c(NC(=O)c3ccccc3Cl)sc3c2CCCC3)cc1 1081051 DYJVSLORUBYXOJ-UHFFFAOYSA-N 440.952 5.794 0 50 IKAA CCCCSc1nnc2c(n1)O[C@@H](c1ccsc1)Nc1ccc(Br)cc1-2 2113840 NZUCDVBPUBRGHY-INIZCTEOSA-N 449.399 5.758 0 50 IKAA O=C(Nc1ccc(Oc2ccc3nsnc3c2)c(Cl)c1)c1cc(Cl)ccc1O 2217648 YTZLCZFRTCWNEP-UHFFFAOYSA-N 432.288 5.748 0 50 IKAA O=C(CCc1ccccc1)Nc1scc(-c2ccc(Br)cc2)c1C(=O)O 2277612 BLDWXNZORIYBCZ-UHFFFAOYSA-N 430.323 5.447 0 50 IKAA Cc1c(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1nc2ccccc2o1 2814062 UPRYARRYELYMEB-UHFFFAOYSA-N 443.572 6.228 0 50 IKAA COc1ccc(NC(=O)N2CCC[C@@H](C(=O)c3ccc(-c4ccccc4)cc3)C2)c(C)c1 11934407 DLGZXVNRHUTHAY-HSZRJFAPSA-N 428.532 5.797 0 50 IKAA Cc1cc2c(c(-c3ccc4nc(C)ccc4c3)c1)O[C@H](CNC(=O)CCC(F)(F)F)C2 12134388 GWZLPOKVBOUWTA-IBGZPJMESA-N 428.454 5.281 0 50 IKAA CC(=O)c1ccc(NC(=O)/C=C\c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)cc1 12380126 LNXDXSMYESGZPA-SSZFMOIBSA-N 447.494 6.140 0 50 IKAA Cc1ccc(-c2cn3c(-c4ccccc4)c(-c4ccccc4)nc3n2-c2cccc(O)c2)cc1 12461982 YASVWSFJINYQAO-UHFFFAOYSA-N 441.534 7.140 0 50 IKAA CCn1c2ccccc2c2cc(CN3CCN(Cc4ccc(OC)cc4OC)CC3)ccc21 19781744 RXJXAGGBMYXWPL-UHFFFAOYSA-N 443.591 5.149 0 50 IKAA COc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(C)s3)nc21 20603808 QWLXYBUNIZWUCG-UHFFFAOYSA-N 449.479 5.508 0 50 IKAA CC(C)c1cccc(C(C)C)c1N1CCN(c2c(C(C)C)cccc2C(C)C)[PH]1=O 35861137 SQYNIVDXVZPMLW-UHFFFAOYSA-N 426.585 7.897 0 50 IKAA in-vitro COc1cc(F)ccc1CN(Cc1cccnc1)C[C@@H]1CCCN(C2CCCCC2)C1 67678542 MKSIZNRIBRDXJJ-QFIPXVFZSA-N 425.592 5.276 0 50 IKAA O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccccc3)[C@H]2C(=O)N1c1ccc(Cl)cc1Cl 101886603 AYMQJCUBXGBAEU-QHAWAJNXSA-N 439.298 5.045 0 50 IKAA C[C@H]1CC[C@@]2(C)[C@H](C1)C(=O)C[C@H]1[C@@H]3CC[C@@H]4[C@@H](CN5C[C@@H](C)CC[C@H]5[C@@]4(C)O)[C@@H]3C[C@@H]12 1848443764 YSOKTNCRCPDOCA-LETYFYJMSA-N 427.673 5.162 0 50 IKAA O=C(NS(=O)(=O)[C@H](Cc1ccccc1)c1ccccc1)C1CCC2(CCCC2)CC1 1875343716 RZBWSYIGLFDCAY-HSZRJFAPSA-N 425.594 5.167 0 50 IKAA Cc1ccc(F)c(NC(=O)[C@H](C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c1 901227 HNUXUPYMADEZPJ-ZDUSSCGKSA-N 435.446 5.729 0 50 IKAA COC(=O)C1=CN([C@@H](C)c2ccccc2)C=C(C(=O)OC)C1c1cccc(Cl)c1Cl 968763 CDTXCOXNRRFCAW-AWEZNQCLSA-N 446.330 5.268 0 50 IKAA O=C1S/C(=C\c2cc3c(cc2Br)OCO3)C(=O)N1c1ccc(Cl)cc1 970595 DVQYDROOYDRZDK-UUASQNMZSA-N 438.686 5.072 0 50 IKAA Cc1ccc2nc(-c3ccc(Br)c(NC(=O)c4ccc(F)cc4)c3)oc2c1 1123504 RGOMOYRHHMPMPK-UHFFFAOYSA-N 425.257 5.957 0 50 IKAA O=C(Nc1ccc(F)cc1)c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1 1178439 DLQACXIJDZIHSB-UHFFFAOYSA-N 436.284 5.693 0 50 IKAA O=C(N[C@H](Nc1cc(C(F)(F)F)ccc1Cl)C(=O)c1ccccc1)c1ccccc1 2027161 UAPRIYMPGYZVFI-FQEVSTJZSA-N 432.829 5.410 0 50 IKAA aggregator CCOc1ccc(-c2cc(C(=O)NCCc3ccc(F)cc3)c3cc(C)ccc3n2)cc1 2735630 XUKBXHILMJZCBU-UHFFFAOYSA-N 428.507 5.721 0 50 IKAA Cc1ccccc1OCc1nnc(SCC(=O)c2ccc3c(c2)Cc2ccccc2-3)n1C 2836278 MBJSDGLPTGMVFL-UHFFFAOYSA-N 441.556 5.249 0 50 IKAA O=C1OC(c2ccccc2)=N/C1=C\c1ccc(OCc2ccccc2)c(Br)c1 2878602 WZAKZPXSQPBVCB-ZHZULCJRSA-N 434.289 5.373 0 50 IKAA O=C(CC(CC(=O)c1ccc2ccccc2c1)c1ccccc1)c1ccc2ccccc2c1 2897136 QCBDRNOTBGTFMY-UHFFFAOYSA-N 428.531 7.623 0 50 IKAA CCSc1nnc2c(n1)O[C@H](c1ccccc1F)Nc1ccc(Br)cc1-2 3003128 IZZMSTIQUFAGPF-MRXNPFEDSA-N 433.306 5.055 0 50 IKAA Cc1c(C)c(C)c(S(=O)(=O)Nc2ccn(C34CC5CC(CC(C5)C3)C4)n2)c(C)c1C 4618195 RATCLBNXKFANQH-UHFFFAOYSA-N 427.614 5.151 0 50 IKAA CCOc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccccc4F)cc3)NC2=S)cc1 9295890 RRLPSRQPIHBFMU-HAHDFKILSA-N 448.519 5.066 0 50 IKAA O=C(c1cc(COc2cccc3cccnc23)on1)N1CCCC[C@H]1c1cccc(F)c1 12439264 ZXQIVTQJNVNUPX-QFIPXVFZSA-N 431.467 5.308 0 50 IKAA C[C@@H](c1nccs1)N(C)Cc1cn(Cc2ccccc2)nc1-c1cc2ccccc2o1 12570683 VVAHOECCEBUWRC-SFHVURJKSA-N 428.561 5.994 0 50 IKAA C[C@@H](CC(=O)O)CC(=O)Nc1sc2c(c1C(=O)NC1CCCC1)CC[C@H](C(C)(C)C)C2 19648070 IEZPIWFKLLQPHU-CABCVRRESA-N 448.629 5.011 0 50 IKAA CCn1nc(C)c(/C=C2\C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2O)c1C 147169592 DGHNSOORNPGMCA-HUMMLCHQSA-N 426.645 5.278 0 50 IKAA c1ccc(C(C[Si](c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc2)cc1 169817516 IHJKRGKEPZOXLI-UHFFFAOYSA-N 440.662 5.989 0 50 IKAA COc1cccc2cc([C@@H]3CC(c4ccc(C)cc4)=NN3C(=O)c3ccco3)c(Cl)nc12 170612586 UKOOMRNPWHNIMW-FQEVSTJZSA-N 445.906 5.790 0 50 IKAA C[C@H]1CCCC(=O)CCCC=Cc2cc3c(c(O)c2C(=O)O1)[C@H](c1ccccc1)CC(=O)O3 254520853 OUITXBPQJQRTKX-UWJYYQICSA-N 448.515 5.315 0 50 IKAA CC[C@H](CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 1848443733 VGSSUFQMXBFFTM-WOZDSTEISA-N 448.732 6.190 0 50 IKAA C[C@@H](NC(=O)c1cnc(OCc2ccccc2)cn1)c1ccc(C(F)(F)F)c(Cl)c1 1875330232 TYMOEGARVWRYGR-CYBMUJFWSA-N 435.833 5.219 0 50 IKAA Cc1cccn2cc(-c3nc(-c4cccc(N5CCCC5)n4)nn3CCC(F)(F)F)cc12 1875348459 RMGGPEJRWZJONJ-UHFFFAOYSA-N 440.473 5.121 0 50 IKAA CCCc1c(NC(=O)N2CCC[C@]2(C)Cc2cccs2)cnn1-c1ccc(F)cc1 2325827585 KPPFGXBOUJFETL-HSZRJFAPSA-N 426.561 5.655 0 50 IKAA COC(=O)c1c(C)oc2cc(Br)c(OCc3c(F)cccc3Cl)cc12 623721 GOQCDTNNMZNTIH-UHFFFAOYSA-N 427.653 5.662 0 50 IKAA biogenic CCn1cc([C@@H](C)NC(=O)c2cccc(COc3ccc(Br)cc3)c2)c(C)n1 1012146 XYVKHOYRMOBIBP-OAHLLOKOSA-N 442.357 5.044 0 50 IKAA COc1cc(NC(=O)COc2ccc(C)c(C)c2)ccc1NC(=O)c1ccccc1Cl 1141047 BHTLQFFCKXFYIW-UHFFFAOYSA-N 438.911 5.235 0 50 IKAA COc1ccc(Br)cc1C(=O)Nc1cc(-c2nc3ncccc3o2)ccc1C 1165873 MEQULYINJNPZOH-UHFFFAOYSA-N 438.281 5.222 0 50 IKAA CCOc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc(F)c4)nc3c2)c1 1172188 HPCAVQMYROIFIA-UHFFFAOYSA-N 435.480 5.159 0 50 IKAA CCCN1C(=O)S/C(=C\c2ccccc2OCc2ccc(Br)cc2)C1=O 1181282 DJDKRSXPQPYOQS-PDGQHHTCSA-N 432.339 5.474 0 50 IKAA CCc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4cccc(F)c4)c3)nc2c1 2122150 KVNYVNKTMLJIDI-UHFFFAOYSA-N 433.508 5.632 0 50 IKAA COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCCCC3)c(Cl)c2)cc1Cl 2237425 QVBPZMIMMTUWFX-UHFFFAOYSA-N 438.380 5.119 0 50 IKAA COC(=O)c1c(NC(=O)COc2cc(Cl)ccc2Cl)sc2c1CCCCCC2 2773397 HDSVZDUJLIRSPE-UHFFFAOYSA-N 442.364 5.518 0 50 IKAA CCCCSc1ccc(NC(=O)COc2ccccc2I)cc1 2838936 OKFURFOOSIBSBA-UHFFFAOYSA-N 441.334 5.201 0 50 IKAA CCOc1ccc2nc(NC(=O)c3cccc(-c4cc5ccccc5oc4=O)c3)sc2c1 2861404 QLAXMEZKQIKSRX-UHFFFAOYSA-N 442.496 5.721 0 50 IKAA O=c1oc2ccccc2c(O)c1[C@@H](C[C@@H](O)c1ccc(-c2ccccc2)cc1)c1ccccc1 4012879 SQKNHUGWQQUIBM-IZZNHLLZSA-N 448.518 6.421 0 50 IKAA CC(=O)c1cccc(NC(=O)CCc2c(C)nc3c(-c4ccc(F)cc4)c(C)nn3c2C)c1 8598385 NJFMWLUSPFROHF-UHFFFAOYSA-N 444.510 5.235 0 50 IKAA COc1ccc(NC(=O)CC[C@H]2CCCN(C(=O)c3ccc(F)cc3Cl)C2)c(C)c1 12074695 LOAGLJYGZTWQDQ-MRXNPFEDSA-N 432.923 5.067 0 50 IKAA COCCn1ccc(-c2sc(NCc3cccc(OCc4ccccc4)c3)nc2C)n1 12135152 XSEIRXDEFKWLKL-UHFFFAOYSA-N 434.565 5.153 0 50 IKAA CCCCCCOc1ccc(N2C(=O)C[C@H](N3CCC(Cc4ccccc4)CC3)C2=O)cc1 13574406 PEAWUHWNJQBCHS-SANMLTNESA-N 448.607 5.232 0 50 IKAA COc1ccccc1NC(=O)c1cc(-c2ccccc2)nc2ccc(Br)cc12 16447444 WUQWSNGUZZQYBQ-UHFFFAOYSA-N 433.305 5.925 0 50 IKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CC5(CC[C@]4(C)[C@@H]3CC[C@]12C)OCCO5 37245785 NCAQEOULCQQMGY-LUPDVXKESA-N 430.717 7.851 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CCC3=C4CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@]4(C)CC[C@H]32)C1 39942566 LALAQRGFSWBMHR-OVDWBVIVSA-N 442.728 8.350 0 50 IKAA COc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC(=O)c1cnc2c(C(C)C)cccc2c1O 253623914 SQALIQZSTOKJNK-QFIPXVFZSA-N 429.520 5.361 0 50 IKAA biogenic CC(C)n1cc(CC(=O)N2CCCC3=C[C@H]4C[C@H](CN5CCCC[C@H]45)[C@@H]32)c2ccccc21 257198744 HRHOVZHGSNEKQV-WBUNXLNBSA-N 431.624 5.186 0 50 IKAA biogenic CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C=C[C@H]3[C@H]4CC[C@@H]([C@H](C)CC[C@H](C)C(C)C)[C@]4(C)CC[C@H]32)C1 257350405 XGGXCIMQFOVACT-VXEPYSAHSA-N 442.728 8.061 0 50 IKAA COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC(=O)[C@@]12C 257358924 XHQVLSIVZIPGLE-QKXLFXRJSA-N 446.628 5.345 0 50 IKAA COc1ccc2cc(CNCCc3ccccc3)c(-c3ccc(OC)c(OC)c3)nc2c1 299762076 REGBSMLAPQNOQR-UHFFFAOYSA-N 428.532 5.260 0 50 IKAA O=C(Nc1nc(-c2ccccn2)nc2sccc12)c1cc2sc(Cl)cc2s1 1875362934 ZJSXIDLXHDQONE-UHFFFAOYSA-N 428.951 5.935 0 50 IKAA COC(=O)c1c(NC(=O)c2ccc(Br)o2)sc(C)c1-c1ccc(F)cc1 668798 MWPGCBBUGJCERY-UHFFFAOYSA-N 438.274 5.257 0 50 IKAA COc1ccc(Oc2coc3cc(OC(=O)/C=C/c4ccc(F)cc4)ccc3c2=O)cc1 957181 QSVPDKGXINKBNZ-YIXHJXPBSA-N 432.403 5.352 0 50 IKAA aggregator COc1ccc([C@H](C)NCC[C@H](c2ccc(OC(C)C)cc2)c2ccccc2OC)cc1 1820226 HJQQHUQIDZOELS-HFZDXXHNSA-N 433.592 6.364 0 50 IKAA biogenic CCOC(=O)c1c(-c2ccc(C(C)C)cc2)csc1NC(=O)[C@]1(C)CC1(Cl)Cl 2107731 UNZOIAOHSLVCGD-FQEVSTJZSA-N 440.392 6.238 0 50 IKAA CC[C@@H](Sc1nc(C)cc(C)n1)C(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1 2745882 GGWGNSIVMRYNLZ-HXUWFJFHSA-N 448.617 6.188 0 50 IKAA O=C(Nc1ccc(F)cc1F)Nc1nn(Cc2ccc(Cl)cc2Cl)cc1Cl 2858362 QBPDEDWNWDVIFR-UHFFFAOYSA-N 431.657 5.814 0 50 IKAA CCCSc1nnc2c(n1)O[C@H](c1c(OCC)ccc3ccccc13)Nc1ccccc1-2 2912852 HTYQOHLHDSWMDJ-HSZRJFAPSA-N 444.560 6.096 0 50 IKAA O=C(Oc1ccc2ccccc2c1)c1ccccc1OS(=O)(=O)c1ccc(Cl)cc1 2999942 JYFTXYRHFLCXBI-UHFFFAOYSA-N 438.888 5.480 0 50 IKAA CC1=CC(C)(C)Nc2c(C)cc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc21 3880383 ZNRNYMUTKZOTNC-UHFFFAOYSA-N 429.607 7.985 0 50 IKAA Ic1nccn1C(c1ccccc1)(c1ccccc1)c1ccccc1 3880971 AAHIYUWXFHXGBO-UHFFFAOYSA-N 436.296 5.328 0 50 IKAA in-vitro CCCC[C@H](CC)COP(=O)(CC(=O)N(C(C)C)C(C)C)OC[C@@H](CC)CCCC 4800469 PMVZQRVSGKUIPE-GOTSBHOMSA-N 447.641 7.291 0 50 IKAA CC(C)[C@@H](NC(=O)OCc1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1 15224160 IBIWSUMXYFEOAT-QHCPKHFHSA-N 439.448 6.246 0 50 IKAA in-vitro CCCC[C@@H](CC)CC(CCCCCCCC(=O)O)(C[C@H](CC)CCCC)C(=O)O 60261268 BJZNEZSUNWJHQQ-DHIUTWEWSA-N 426.682 8.086 0 50 IKAA COc1ccc([C@]23Oc4ccccc4[C@H](c4ccc(C)cc4)[C@@H]2C3(Cl)Cl)cc1OC 101644104 LVZMIAHNYYARKX-HJOGWXRNSA-N 441.354 6.236 0 50 IKAA CC1CCN(CC(=O)N2N=C3/C(=C\c4ccccc4)CCC[C@@H]3[C@H]2c2ccccc2)CC1 253415714 BGWAFHYACKIQPE-CCISDCSOSA-N 427.592 5.542 0 50 IKAA O=C([C@H](Cc1ccc(Cl)cc1)c1ccccc1)N1CCCN2c3ccccc3C[C@@H]2C1 2325817572 CBXOMVHEHQNEPS-JWQCQUIFSA-N 430.979 5.330 0 50 IKAA CC[C@@H](C)c1ccc(NC(=O)CN(C)[C@@H](C)c2ccc(-n3cnc4ccccc43)cc2)cc1 2325875408 QRFHFJGMKHTLTN-RTWAWAEBSA-N 440.591 6.171 0 50 IKAA COc1ccc(-c2cc(C(=O)NCc3ccc(Cl)cc3)c3ccccc3n2)cc1OC 799261 UPKOHGPPJQEIDL-UHFFFAOYSA-N 432.907 5.502 0 50 IKAA O=C(COc1ccc2cc(Br)ccc2c1Br)NCc1ccccc1 851400 HGBJHSPAINYHMQ-UHFFFAOYSA-N 449.142 5.060 0 50 IKAA COc1cc(Nc2nc(-c3ccc(C4CCCCC4)cc3)cs2)c(OC)cc1Cl 2188880 MDUPJBVETMKPGE-UHFFFAOYSA-N 428.985 7.272 0 50 IKAA Cc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccccc2F)N2NC=NC2=N3)cc1 2252815 ONCNOMCVRTYXEL-RPWUZVMVSA-N 444.897 5.592 0 50 IKAA CC[C@@H](Oc1cc(Cl)ccc1Cl)C(=O)Nc1nnc(-c2ccc(OC)cc2)s1 2782994 KKCSJPRAGMVFQN-OAHLLOKOSA-N 438.336 5.317 0 50 IKAA COc1ccc(-c2cc(=O)oc3cc(OCC(=O)c4ccc(Cl)s4)ccc23)cc1 2830634 CEKWEVUTYVFCJD-UHFFFAOYSA-N 426.877 5.445 0 50 IKAA O=C(CSc1nnc(Cc2ccccc2)n1-c1ccccc1)C12CC3CC(CC(C3)C1)C2 8892114 ORFVLECGFUMBRR-UHFFFAOYSA-N 443.616 5.736 0 50 IKAA CC[C@H](OC(=O)c1cc(-c2ccc(Cl)cc2)nc2c(C)cccc12)C(=O)c1ccccc1 9933844 GCPCGGZKNQTSLR-DEOSSOPVSA-N 443.930 6.682 0 50 IKAA CCCCOc1ccc(C(=O)Nc2sc3c(c2C(=O)OCC)CC(C)(C)OC3)cc1 9968729 NKVDBNYQNNPALF-UHFFFAOYSA-N 431.554 5.207 0 50 IKAA Cc1ccc(C(=O)N(Cc2ccncc2)Cc2ccc(OCc3cccc(F)c3)cc2)s1 12243096 COYPYTATMCHKJL-UHFFFAOYSA-N 446.547 6.012 0 50 IKAA COc1c(Br)cc(Cl)cc1/C=C/c1ccc2cccc(OC(C)=O)c2n1 12380048 VYNCLDMAYOOPMP-VQHVLOKHSA-N 432.701 5.755 0 50 IKAA COc1cc2c(-c3ccccc3)c(C)oc2cc1CN1CCN(c2ccc(C)cc2)CC1 55447585 HIQGAVPRNQASOS-UHFFFAOYSA-N 426.560 6.047 0 50 IKAA Cc1nn(-c2ccc(Nc3ccc(NC(=O)Nc4ccc(F)cc4F)cc3)nn2)c(C)c1C 72117343 IUNRYZVNFDCWTN-UHFFFAOYSA-N 449.465 5.253 0 50 IKAA Nc1ncccc1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(C2(N)CCC2)cc1 72315647 HNFMVVHMKGFCMB-UHFFFAOYSA-N 432.531 5.070 0 50 IKAA in-vitro O=C(Nc1ccc2c(c1)OCO2)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2 222379853 SFFFYCTUXNFFJU-MYYWXDOXSA-N 438.527 5.964 0 50 IKAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@@H]3C[C@@H](OC(C)=O)[C@@]12C 257356819 KNHGHMDIHVHLKX-HYPQVJNESA-N 446.628 5.345 0 50 IKAA CCOc1cc2c(cc1CNC(=O)Nc1ccc(-n3ncc4ccccc43)cc1)O[C@H](C)C2 1875327714 HNGVRPRVNHRKHP-QGZVFWFLSA-N 442.519 5.069 0 50 IKAA Fc1cccc(COc2ccc3c(c2)CCN(CC[C@H]2CCC[C@H](C(F)(F)F)C2)C3)c1 1875352424 GUXMJVXRWRJXCV-GCJKJVERSA-N 435.505 6.522 0 50 IKAA C[C@H]1CCCCN1C(=O)Nc1ccc(Cc2ccc(NC(=O)N3CCCC[C@@H]3C)cc2)cc1 640639 IJPLALOOISYYMS-SFTDATJTSA-N 448.611 6.090 0 50 IKAA COc1ccc(C(=O)C[C@@H](c2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 641517 UOVBJZSOAOMDNZ-QHCPKHFHSA-N 428.937 5.445 0 50 IKAA Cc1ccc(N(C(=O)Nc2ccccc2Cl)[C@H](CC(=O)C2CC2)c2ccccc2)cc1 757989 XXQVGZJVAYFRSD-XMMPIXPASA-N 432.951 6.797 0 50 IKAA CCOC(=O)C1=C(NC(=O)c2ccco2)Oc2ccc3ccccc3c2[C@@H]1c1ccccc1 939937 IZEHNYOWGMVBQM-QFIPXVFZSA-N 439.467 5.162 0 50 IKAA CC(C)c1ccccc1Oc1coc2cc(OCC(=O)Nc3ccccc3)ccc2c1=O 958157 CREOYMALHHDHRM-UHFFFAOYSA-N 429.472 5.726 0 50 IKAA CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1 1003963 DYLRGBUPOVHCIQ-UHFFFAOYSA-N 442.540 5.431 0 50 IKAA COc1ccc(NC(=O)c2c(NC(=O)Cc3ccccc3)sc3c2CC[C@@H](C)C3)cc1 1081627 CZDYASPLRAODKK-MRXNPFEDSA-N 434.561 5.315 0 50 IKAA Fc1ccccc1[C@@H]1C2=C(N=C3N=CNN31)c1ccccc1O[C@@H]2c1ccc(Cl)cc1 2255212 YJBQGLCXKUHLRD-DHIUTWEWSA-N 430.870 5.283 0 50 IKAA COc1ccccc1NC(=O)CCC(=O)O[C@H](C(=O)c1ccc(C)c(C)c1)c1ccccc1 2255396 KVGJOSCNHLEHNX-MHZLTWQESA-N 445.515 5.198 0 50 IKAA CCCCOc1c(Cl)cc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1Cl 2851450 FJLCZGKTPNQURL-UHFFFAOYSA-N 448.350 5.222 0 50 IKAA O=C(c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)N1CCc2ccccc21 2861939 NZYQJRCAAONTFR-UHFFFAOYSA-N 427.507 6.167 0 50 IKAA COc1cc2ccccc2cc1C(=O)Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1C 2984487 JXATUZXJHNAAGH-UHFFFAOYSA-N 442.902 6.871 0 50 IKAA Clc1ccc(C2=CS/C(=C3/SC=C(c4ccc(Cl)cc4)S3)S2)cc1 3107564 AMCGRPHXJZXVHR-ISLYRVAYSA-N 425.452 8.377 0 50 IKAA CC[C@@H](Oc1ccccc1)C(=O)Nc1cc(-c2ccccc2OC)nn1-c1ccccc1 8599076 XRXYLRANMXOHTD-HSZRJFAPSA-N 427.504 5.344 0 50 IKAA C/C(=C\c1ccccc1)CN1CCC2(CC1)C[C@H]2C(=O)NCc1ccccc1C(F)(F)F 11965606 RZARQIUOSSTGJD-UWUFYVNFSA-N 442.525 5.527 0 50 IKAA COc1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4cccs4)=NN32)cc1OC 13616631 ZLALZZBXLIGHRE-HTAPYJJXSA-N 426.925 5.661 0 50 IKAA CCOC(=O)c1c(NC(=O)[C@@H]2CC(C)=C(C)C[C@H]2C(=O)O)sc(C)c1-c1ccccc1 19634392 XADVYWIAGRCPQL-QZTJIDSGSA-N 441.549 5.286 0 50 IKAA CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)Nc1nnc(-c2ccc(OC(F)F)cc2)s1 1775975397 IFFBXWNCBMSSLA-JQWIXIFHSA-N 434.295 5.336 0 50 IKAA CN(C)C[C@H](N=c1[nH]cnc2c(-c3ccccc3)nsc12)c1ccc(Cl)c(Cl)c1 1875334850 IAWAEBPITCQUSC-KRWDZBQOSA-N 444.391 5.197 0 50 IKAA Cc1cc(C(C)C)nc(N2CCC[C@@H]3[C@H](NC(=O)C4CCC(C5CC5)CC4)C(C)(C)[C@H]32)n1 1875338494 ZIDPVCQGLQERLK-VMGREUNUSA-N 438.660 5.234 0 50 IKAA COc1ccc(-c2nc(CCCn3cccn3)n([C@@H]3CCCCC3(C)C)n2)cc1Cl 1875347577 QHIIKJCPKYJOQR-HXUWFJFHSA-N 427.980 5.578 0 50 IKAA COc1ccccc1[C@@H](N[C@@H]1CCCN(c2ccc(C)cc2)C1=O)c1cccc(Cl)c1 2325873537 KSLYRYJCEMPSQC-NOZRDPDXSA-N 434.967 5.532 0 50 IKAA FC(F)(F)c1cccc2sc(-c3nc(-c4ccc(Oc5cccnc5)cc4)no3)cc12 2325878276 JVARCWNDSUHNBT-UHFFFAOYSA-N 439.418 6.824 0 50 IKAA COc1ccc2c(c1)CCC(c1ccccc1)=C2c1ccc(OCCN2CCCC2)cc1 538045 JEYWNNAZDLFBFF-UHFFFAOYSA-N 425.572 6.075 0 50 IKAA in-man CCOc1cc(CNc2ccc(F)cc2)ccc1OCC(=O)Nc1ccccc1Cl 1076677 YLLLQOIGQYCSOE-UHFFFAOYSA-N 428.891 5.507 0 50 IKAA CCN(C(=O)N1c2ccccc2Sc2ccccc21)c1nnc(-c2ccccc2)s1 1786749 XLRWLXHBSXNDGR-UHFFFAOYSA-N 430.558 6.454 0 50 IKAA Cc1cc(-c2nc3ccccc3s2)ccc1NC(=S)NC(=O)c1cc2ccccc2o1 2881664 HZEHFJLYFDSQOJ-UHFFFAOYSA-N 443.553 6.145 0 50 IKAA Cc1cccc(C(=O)Oc2ccc(Cc3ccc(OC(=O)c4cccc(C)c4)cc3)cc2)c1 2923941 RRXBYZRKASXGHK-UHFFFAOYSA-N 436.507 6.333 0 50 IKAA CC1(C)[C@H]2C[C@H](C/C=C\CCCC(=O)O)[C@@H](NC(=O)c3csc4ccc(O)cc34)[C@@H]1C2 3960638 ZXBHFWFKSIYJEK-MFJOXFORSA-N 441.593 5.589 0 50 IKAA in-vitro Cc1cnc(SCc2ccccn2)nc1[C@H]1CCCN(C(=O)/C=C/c2ccc(F)cc2)C1 11791029 KKHALJAROCRSKG-JTPHSUOKSA-N 448.567 5.031 0 50 IKAA O=C1CC[C@@H]2CN(CCCc3ccccc3)CC[C@@H]2N1Cc1cccc(C(F)(F)F)c1 11813674 ODJAWPAHAKLMIB-GGAORHGYSA-N 430.514 5.151 0 50 IKAA COC(=O)c1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4cccc(OC)c4)=NN32)cc1 12195638 CYLBXWUYJIMPGO-UPVQGACJSA-N 448.906 5.378 0 50 IKAA FC(F)(F)c1cccc(/N=c2/oc3ccccc3nc2Nc2cccc(C(F)(F)F)c2)c1 17111386 BMXMFNQUFAOTEZ-TWKHWXDSSA-N 449.354 6.841 0 50 IKAA CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)NCc1ccc(Cl)cc1 19642649 PXNNNRWSSPKIEK-UHFFFAOYSA-N 445.009 5.656 0 50 IKAA COc1ccc(-c2cc3cc(OC)c(OC)cc3c(-c3ccccc3Cl)n2)cc1OC 22023058 AZDHAVHIASQKRS-UHFFFAOYSA-N 435.907 6.257 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CCC3=C4CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@]4(C)CC[C@H]32)C1 36371788 HZVPNPSHLHXAAJ-DXYTVJBZSA-N 440.712 8.126 0 50 IKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@@]2(C)[C@H](OC(=O)c4ccccc4)CC[C@H]32)C1 253527849 JVRUDYNTKOCRNP-KMKVHQATSA-N 436.592 6.107 0 50 IKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4Cc5no[n+]([O-])c5C[C@]4(C)[C@@H]3CC[C@]12C 257350361 WOECLDQDCSEWTG-JCYQVKKCSA-N 428.661 6.344 0 50 IKAA CC(C)(C)c1cc(C(C)(C)C)c(O)c(-c2c(O)c(C(C)(C)C)cc(C(C)(C)C)c2O)c1O 261507700 LHZNRPXICKUFLX-UHFFFAOYSA-N 442.640 7.366 0 50 IKAA CC[C@@H](CC(F)(F)F)c1nc(-c2cccc(N3CCCC3)n2)nn1[C@@H](C)c1ccncc1 1875349308 SWBWQPNIXVKPMO-IRXDYDNUSA-N 444.505 5.391 0 50 IKAA COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cc(F)cc(-c3cccnc3)c1)CC2 601841 RRJLJKRFFRZRAF-UHFFFAOYSA-N 431.389 5.510 0 50 IKAA biogenic,in-vitro CSc1ccc(C(=O)CSc2nnc(COc3ccc(Cl)cc3Cl)o2)cc1 643782 MDEUXBYXPDTWND-UHFFFAOYSA-N 441.361 5.652 0 50 IKAA COC(=O)c1c(NC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)sc2c1CCC2 656246 KDDZTNKGRZAQPJ-UHFFFAOYSA-N 432.501 5.392 0 50 IKAA CCC(=O)N(CC[C@H](c1ccc2c(c1)OCO2)c1ccccc1OC)Cc1ccccc1 779472 SRADCMOCDMFMPS-JOCHJYFZSA-N 431.532 5.385 0 50 IKAA CCOc1ccccc1-c1cc(C(=O)Nc2cc(C(=O)OC)ccc2C)c2ccccc2n1 1002805 ALTRQIXZUZHWHS-UHFFFAOYSA-N 440.499 5.648 0 50 IKAA CSc1ccc(Cl)c(C(=O)NC(=S)Nc2ccc(C)cc2Br)c1 1003314 BMBSNUCCTPROGV-UHFFFAOYSA-N 429.792 5.260 0 50 IKAA Clc1ccccc1CSc1nnc2c(n1)O[C@@H](c1cccnc1)Nc1ccccc1-2 1122731 YIUDTAQZCIKVHH-FQEVSTJZSA-N 433.924 5.382 0 50 IKAA O=C(NC(=S)Nc1cccc(NC(=O)c2ccccc2Cl)c1)c1cc2ccccc2o1 1178139 JJZBYXLTXYBFLL-UHFFFAOYSA-N 449.919 5.465 0 50 IKAA COc1ccccc1[C@@H](CCNCc1ccc(OC(C)C)cc1)c1ccc2c(c1)OCO2 2133805 VYGPHQDHZIAWRN-QHCPKHFHSA-N 433.548 5.523 0 50 IKAA biogenic Cc1cc(C)c2nc(S[C@@H]3CC(=O)N(c4cccc5ccccc45)C3=O)nc(C)c2c1 2220941 CFPQTQNYGUJIPV-OAQYLSRUSA-N 427.529 5.132 0 50 IKAA COc1ccccc1NC(=O)Nc1nnc(COc2ccc(C3CCCCC3)cc2)s1 2321454 AGOQHEHSNIWXSD-UHFFFAOYSA-N 438.553 5.817 0 50 IKAA CCCOC(=O)c1c(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)sc(C)c1-c1ccc(F)cc1 2764810 FJZXXBLABJKWAW-DLBZAZTESA-N 445.512 5.035 0 50 IKAA CCCc1sc(NC(=O)c2ccc(Cl)cc2Cl)nc1-c1ccc(OCC)cc1 2971758 GQNRWLARQDMATN-UHFFFAOYSA-N 435.376 6.720 0 50 IKAA Cc1c(Cl)cccc1-c1ccc(C(=O)Nc2cccc(-c3nc4ccccc4o3)c2C)o1 2987649 VOVKJNYDNQXIHO-UHFFFAOYSA-N 442.902 7.277 0 50 IKAA COc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)CC2=CCCCC2)c1OC 11949130 YMXWKWSNZLGRGI-SANMLTNESA-N 430.548 5.550 0 50 IKAA O=C(c1ccc(Cl)cc1OC1CCN(Cc2cc(F)cc(F)c2)CC1)N1CCCCC1 12589735 SYILWYVLQWLZLS-UHFFFAOYSA-N 448.941 5.288 0 50 IKAA COc1cc(CN2CCC[C@@H](CCC(=O)Nc3cc(Cl)ccc3OC)C2)ccc1F 14968584 WCRLKABLZZZLCB-INIZCTEOSA-N 434.939 5.127 0 50 IKAA COc1ccc(CNC(=O)C[C@H]2c3ccccc3Sc3ccc(Cl)cc32)cc1OC 16381584 JFZVLRJSDFKUPV-SFHVURJKSA-N 439.964 5.660 0 50 IKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3C2CCCCC2)cc1OC 25579212 QKDUEKXZCOGSAB-RDPSFJRHSA-N 426.944 5.807 0 50 IKAA C[C@H](Cc1cc(C(=O)N2CCC(c3nc4ccc(F)cc4[nH]3)CC2)on1)c1ccccc1 39500588 WAYGMRPCWUNNOU-MRXNPFEDSA-N 432.499 5.056 0 50 IKAA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccccc2)C(=O)N1c1ccc(Cl)cc1Cl 101886596 AYMQJCUBXGBAEU-PCCBWWKXSA-N 439.298 5.045 0 50 IKAA O=C(c1ccc(Cl)cc1)N1N=C(c2ccco2)C[C@H]1c1ccccc1Br 328599966 UZUMFDILPYWFEW-SFHVURJKSA-N 429.701 5.687 0 50 IKAA O=C(c1ccc([C@H]2CCCO2)s1)N1CCC(c2cc(-c3ccccc3Cl)n[nH]2)CC1 952969986 PPDDRUVMWULJIT-HXUWFJFHSA-N 441.984 5.663 0 50 IKAA Oc1ccc(N(CCc2ccccc2)Cc2ccc(F)cc2I)cc1 2325817615 GYEXSMGYSIDONJ-UHFFFAOYSA-N 447.291 5.385 0 50 IKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)ccc2C)c2ccccc2Cl)cc1 647774 SZWJBJQMCMAVHA-UHFFFAOYSA-N 442.968 5.099 0 50 IKAA Cc1oc2cc(Br)c(OCc3cccc(Cl)c3)cc2c1C(=O)OC(C)C 1799046 PSLZGMSPRUCLBL-UHFFFAOYSA-N 437.717 6.301 0 50 IKAA biogenic CCOC(=O)c1c(NC(=O)[C@@H](CC)Oc2ccc(C)c(C)c2)sc2c1CC[C@@H](C)C2 2783034 SHFQALJZOFTQNF-AUUYWEPGSA-N 429.582 5.463 0 50 IKAA CCN(CC)c1ccc2cc(-c3nnc(Nc4ccc(Cl)cc4)s3)c(=O)oc2c1 2864165 YPMAOYDRQAXMHU-UHFFFAOYSA-N 426.929 5.555 0 50 IKAA CC(C)CCSc1nnc2n(Cc3ccccc3)c(=O)c3c4c(sc3n12)CCCC4 2864608 AXBRHRAUXNLOMI-UHFFFAOYSA-N 438.622 5.171 0 50 IKAA O=C(Cn1cc(C(=O)c2cccs2)c2ccccc21)Nc1cccc(C(F)(F)F)c1 2876206 JWSIUPSBVJBSNO-UHFFFAOYSA-N 428.435 5.591 0 50 IKAA Cc1cccc(C(=O)Nc2ccc(Cc3ccc(NC(=O)c4cccc(C)c4)cc3)cc2)c1 3105993 NWAWTGNZLSEUPB-UHFFFAOYSA-N 434.539 6.399 0 50 IKAA CCCC[C@@H](CC)COP(=O)(CC(=O)N(C(C)C)C(C)C)OC[C@H](CC)CCCC 4800471 PMVZQRVSGKUIPE-DHIUTWEWSA-N 447.641 7.291 0 50 IKAA Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)CC12CC3CC(CC(C3)C1)C2 8454514 WLMRFHHMNPHNJB-UHFFFAOYSA-N 446.422 6.400 0 50 IKAA COc1ccccc1/C=C/CN1CCC[C@@H](c2nnc(SCc3ccccc3)n2C)C1 11788078 SIBJGOZCYUYGRA-MKGTUJQCSA-N 434.609 5.009 0 50 IKAA O=C(NCCSc1ccccc1)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 15821678 QQRQIZRGCSQKIM-UHFFFAOYSA-N 444.644 5.663 0 50 IKAA Cc1c(Cl)cccc1NC(=O)c1ccn([C@@H](C)C(=O)Nc2cccc(Cl)c2C)n1 20617021 WLQFXNXTBRUAFR-AWEZNQCLSA-N 431.323 5.259 0 50 IKAA CCN(CC)CCNc1cc(C)nc2c(-c3ccccc3Cl)c(C(F)(F)F)nn12 21790507 HJCYJASVSUEZPM-UHFFFAOYSA-N 425.886 5.131 0 50 IKAA Cc1oc(-c2cccc(Oc3ccccc3)c2)nc1CN1CCN(c2ccccc2O)CC1 55359092 BRRYHBIKYNCPOP-UHFFFAOYSA-N 441.531 5.470 0 50 IKAA Clc1ccc(C2=NN3[C@H](c4ccccc4)Oc4ccc(Br)cc4[C@H]3C2)cc1 100731093 PBRBUFIYYBBYBH-IRLDBZIGSA-N 439.740 6.345 0 50 IKAA COCCc1cc(Br)cc(Br)c1NC(=O)N1CCCCCCC1 225739145 DQVSQOLDBJRQLB-UHFFFAOYSA-N 448.199 5.199 0 50 IKAA O=C(O)c1cccc([C@@H]2Nc3ccc(CCNc4ccccn4)cc3[C@H]3[C@H]4CC[C@@H](C4)[C@H]32)c1 245254619 BECXVCFEHZTSAS-ODJAQANRSA-N 439.559 5.731 0 50 IKAA O=C1[C@H]2[C@@H](c3ccccc3)N[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)O[C@@H]2c1ccccc1 254305440 IBONGHOLTHILSV-ASAHXCOUSA-N 445.562 6.387 0 50 IKAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)C3=CC[C@@]21C 254857536 CWNZOPLFCKPLLI-ZKYVROKRSA-N 428.613 6.007 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC(=O)[C@H]3[C@H]4CC[C@@H]([C@H](C)CCCC(C)C)[C@]4(C)CC[C@H]32)C1 257348523 GPYWHLREAIMALG-IMONLCGUSA-N 444.700 7.218 0 50 IKAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CC(Cc4ccoc4)C3)c12 1875318911 ZHRYDDQNWAUVKY-UHFFFAOYSA-N 441.409 5.125 0 50 IKAA CSc1ncc(C(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)n1-c1ccc(F)cc1 2325822954 YFEWFXINFONDPJ-UHFFFAOYSA-N 445.947 5.070 0 50 IKAA COc1ccccc1C(=O)NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1 882216 ORDBZXQXPVLICM-UHFFFAOYSA-N 437.908 5.284 0 50 IKAA COc1ccc(C(=O)Nc2cc(-c3nc4ncccc4o3)ccc2C)cc1Br 885918 JQQDUAPQWCURBJ-UHFFFAOYSA-N 438.281 5.222 0 50 IKAA CC1=C(C(=O)Nc2ccccc2Cl)[C@H](c2c(Cl)cccc2Cl)NC(=S)N1 1156416 PIKZTCIINNJYPD-MRXNPFEDSA-N 426.756 5.078 0 50 IKAA Cc1c(Cl)cccc1N1C[C@@H](C(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)CC1=O 1162530 GVXLVORMUHBBCN-NRFANRHFSA-N 447.918 5.094 0 50 IKAA O=C(Nc1cccc2ccccc12)[C@@H]1CC=CC[C@H]1C(=O)OCC(Cl)=C(Cl)Cl 1233721 SNUNBNUHYOFGIT-HZPDHXFCSA-N 438.738 5.789 0 50 IKAA COc1ccccc1-c1c(C(F)(F)F)oc2cc(OCc3ccc(F)cc3)ccc2c1=O 1770211 PYDAWXQKQNNLEN-UHFFFAOYSA-N 444.380 6.206 0 50 IKAA biogenic O=c1c(-c2ccc(Cl)cc2)c(C(F)(F)F)oc2cc(OCc3ccccc3)ccc12 1770952 RMDHNGQXGKXNDL-UHFFFAOYSA-N 430.809 6.711 0 50 IKAA biogenic Cc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccs2)N2NC=NC2=N3)cc1 2252978 HVIDBYNCYALGIW-FCHUYYIVSA-N 432.936 5.514 0 50 IKAA CCOC(=O)c1c(NC(=O)c2ccc(OC)c(OC)c2)sc(C)c1-c1ccccc1 2979515 MILMREOVXGDSJA-UHFFFAOYSA-N 425.506 5.170 0 50 IKAA Cc1ccc(C(=O)Nc2ccc(-c3nc4cc(Cl)cc(Cl)c4o3)cc2)c(Cl)c1 2987662 GFJARQHNYWJWNA-UHFFFAOYSA-N 431.706 7.016 0 50 IKAA O=C(NCCOc1cccc(Cl)c1Cl)[C@H](Cc1ccc(O)cc1)c1ccccc1 2998092 OENNGZXLKAPQTB-LJQANCHMSA-N 430.331 5.221 0 50 IKAA O=C(c1cn(C(c2ccccc2)c2ccccc2)nn1)N1CCC[C@H]1c1ccc(F)cc1 11763752 XKFQMNVSRSDITJ-DEOSSOPVSA-N 426.495 5.032 0 50 IKAA COc1ccc(NC(=O)CC[C@H]2CCCN(C(=O)c3csc4c3CCCC4)C2)c(C)c1 12314626 SMNZWVCQMQXTOZ-GOSISDBHSA-N 440.609 5.215 0 50 IKAA COc1ccc(S(=O)(=O)n2nc(-c3ccc(C)cc3)c(C)c2-c2ccc(C)cc2)cc1 20617857 NHEBLWSNCAGBIX-UHFFFAOYSA-N 432.545 5.388 0 50 IKAA COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)N([C@@H]1CCc3ccccc3C1)CC2 22023204 GCHICBJQVBZXBS-KCWPFWIISA-N 433.979 5.862 0 50 IKAA COc1ccc([C@H]2CC(=O)Nc3cccc4c3c2cn4Cc2cccc(F)c2)cc1OC 263586972 AKVJMSDUBHWHQG-LJQANCHMSA-N 430.479 5.320 0 50 IKAA Cc1c(O)nc(SCc2noc(-c3cccc(Cl)c3Cl)n2)nc1-c1ccccc1 1875328371 OENQDXOYHNOYOK-UHFFFAOYSA-N 445.331 5.807 0 50 IKAA O=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 656049 UYZQQJIVSASBPU-FNORWQNLSA-N 429.269 5.374 0 50 IKAA O=C(Nc1c(C(=O)Nc2ccc(Cl)cc2)cnn1-c1ccccc1)c1ccccc1F 1081017 CWXPSJJDBKMFDZ-UHFFFAOYSA-N 434.858 5.169 0 50 IKAA CCN(CC)c1nc(Nc2cccc(C(F)(F)F)c2)nc(Nc2cc(C)ccc2C)n1 3101078 MAHOBUMJIZLHOX-UHFFFAOYSA-N 430.478 5.841 0 50 IKAA COc1cc(Br)cc(/C=C/c2ccc3cccc(OC)c3n2)c1OC(C)=O 12379975 JOBIBVWRUOSQGP-CSKARUKUSA-N 428.282 5.110 0 50 IKAA CCOC(=O)c1sc(N(C(=O)c2cccc(C(F)(F)F)c2)C2CCCC2)nc1C 13961382 ABOGNQQUSMQMGN-UHFFFAOYSA-N 426.460 5.236 0 50 IKAA Fc1ccccc1[C@H]1CC(c2ccc(Br)cc2)=NN1c1cccc(Cl)c1 15636056 REDDTNLLJBZXNR-OAQYLSRUSA-N 429.720 6.597 0 50 IKAA O=P(Oc1ccccc1)(Oc1ccccc1)[C@H](NCc1ccccc1)c1ccccc1 19782234 PIMLGEPMMPLVQH-SANMLTNESA-N 429.456 6.826 0 50 IKAA COc1ccc(-c2csc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)n2)cc1 19831769 IMAVGAQEGJRNDT-UHFFFAOYSA-N 441.600 5.730 0 50 IKAA CSc1ccc(C(=O)[C@H]2CCCN(Cc3ccc4c(NC(C)=O)cccc4n3)C2)cc1 20166720 BAOHHHPXTCOJRR-IBGZPJMESA-N 433.577 5.010 0 50 IKAA CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2cc(OC)ccc2OC)cc1 25582213 RPTPQDRMGKSWJG-JYFHCDHNSA-N 430.504 5.345 0 50 IKAA Fc1ccc(OC2=CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 31490532 SPQMQDVUWOGSQF-UHFFFAOYSA-N 437.505 6.685 0 50 IKAA FC(F)(F)c1cccc(-c2nc3n(n2)[C@H](C(Cl)(Cl)Cl)Nc2ccccc2-3)c1 225403581 DYVOGVQVSMPMPV-OAHLLOKOSA-N 433.648 5.925 0 50 IKAA COc1ccc(OC)c(C2=NN(C(=O)c3ccco3)[C@H](c3c(F)cccc3Cl)C2)c1 241587791 OXFRHENOXCISEU-SFHVURJKSA-N 428.847 5.081 0 50 IKAA C[C@H]1CCC[C@@H](C)N1C(=O)c1nn2c(c1Cl)N[C@H](c1ccccc1)C[C@H]2C(F)(F)F 244764004 OZMKOAJSAFGHAK-XRGAULLZSA-N 440.897 5.600 0 50 IKAA Cc1cc(F)ccc1-c1ccc(C(=O)NCc2ccc(Cn3ccccc3=O)cc2)cc1F 303657278 GNHVSMLAHCZSNF-UHFFFAOYSA-N 444.481 5.080 0 50 IKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CCC(C)C)[C@H](c3ccccc3F)C2=C1O 409415550 OOIHNRCSLPWEMT-QHCPKHFHSA-N 431.511 5.676 0 50 IKAA CCOc1ccc(C(=O)N[C@H](C)c2sc(-c3ccc(Br)cc3)nc2C)cn1 1875319098 YVMPCYWXXYOXRV-GFCCVEGCSA-N 446.370 5.166 0 50 IKAA CC(C)([C@@H](NC(=O)Cc1cc(Cl)ccc1Cl)c1ccc(F)c(F)c1)N1CCCC1 1875361788 BPJGZGDMSHMIDB-NRFANRHFSA-N 441.349 5.546 0 50 IKAA O=C(O)CC/C(=C/c1cn(-c2ccc(Cl)cc2Cl)nn1)c1nc2ccccc2s1 2325877059 IBOSORXZQAAXPV-XFXZXTDPSA-N 445.331 5.589 0 50 IKAA Nc1cccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4cccc(N)c4)cc3)cc2)c1 820481 WCXGOVYROJJXHA-UHFFFAOYSA-N 432.501 5.268 0 50 IKAA in-vitro Cc1ccc(N2C[C@H](C(=O)Nc3cc(C(F)(F)F)ccc3Cl)CC2=O)cc1Cl 1072098 HENCRCCNXZYWPN-LLVKDONJSA-N 431.241 5.312 0 50 IKAA Cc1ccc(N[C@H](NC(=O)c2ccc(Br)cc2)C(Cl)(Cl)Cl)cc1 2053434 MYEIOJUTKUYFDY-OAHLLOKOSA-N 436.564 5.296 0 50 IKAA Cc1ccc(C(=O)[C@@H](C)OC(=O)c2cc(-c3ccc(C)cc3)nc3ccc(Cl)cc23)cc1 2079492 NNMCQRGUAQKHAP-GOSISDBHSA-N 443.930 6.600 0 50 IKAA C[C@@H](CCc1ccccc1)NC(=O)c1ccc(C(=O)N[C@@H](C)CCc2ccccc2)cc1 2086453 PIBOHJFCAFPWKW-VXKWHMMOSA-N 428.576 5.189 0 50 IKAA O=C(NC(=S)Nc1ccccc1C(F)(F)F)c1ccc(OCc2ccccc2)cc1 2884658 YHFYCTJFWDYQFU-UHFFFAOYSA-N 430.451 5.411 0 50 IKAA O=C(Nc1ccc(Br)cc1F)c1ccc(-c2cc(Cl)ccc2Cl)o1 2970413 ZCVKDJODQZWLNO-UHFFFAOYSA-N 429.072 6.407 0 50 IKAA Cc1cccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(Cl)ccc4o3)ccc2C)c1 2985756 XGMQDFVETXVFRF-UHFFFAOYSA-N 435.936 5.892 0 50 IKAA CCCCc1cc(=O)oc2cc(OCC(=O)c3ccc(OC)c(OC)c3)c(Cl)cc12 2996789 XYLFTGRIDTZHBF-UHFFFAOYSA-N 430.884 5.068 0 50 IKAA CC(C)CCCCCOC(=O)CCCCCCCCC(=O)OCCCCCC(C)C 5758427 ZWYAVGUHWPLBGT-UHFFFAOYSA-N 426.682 7.626 0 50 IKAA COc1ccc(Cl)cc1C(=O)Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1C 9144532 WJORALOOUKXSRO-UHFFFAOYSA-N 427.287 6.371 0 50 IKAA COc1ccc(-n2cc(CN[C@H](C)c3csc(C)n3)c(-c3ccccc3Cl)n2)cc1 11934564 GERSQPYVLHQNQE-OAHLLOKOSA-N 438.984 5.817 0 50 IKAA Cc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2csc3nc(C)cn23)c1 12316789 VYVYHOLXMWQCRI-QHCPKHFHSA-N 426.545 5.282 0 50 IKAA C[C@]1(c2ccc(Br)cc2)Oc2ccccc2[C@@H]2CC(c3cccs3)=NN21 13616559 SZRPHRMARURVQT-GHTZIAJQSA-N 425.351 5.927 0 50 IKAA COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)N(Cc1ccc(F)c(F)c1)CC2 16672235 KPGUJBVJBJEBOP-DEOSSOPVSA-N 429.894 5.783 0 50 IKAA CCCCNC(=O)c1ccccc1NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1 19634651 IMSXVDTWRPPSIK-UHFFFAOYSA-N 441.575 5.027 0 50 IKAA CCOC(=O)c1c(NC(=O)Nc2ccc(C)cc2)sc(C)c1-c1ccc(OCC)cc1 20176959 RRZSDURKZHBKEY-UHFFFAOYSA-N 438.549 6.251 0 50 IKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@@]2(C)[C@@H](OC(=O)c4ccccc4)CC[C@H]32)C1 253527848 JVRUDYNTKOCRNP-BHCFXTQQSA-N 436.592 6.107 0 50 IKAA Cc1ccc2oc(CN(Cc3ccco3)C(=O)Nc3ccc4c(c3)C(=O)N(C)CC4)cc2c1 481014821 ZQQOSDFDVQCXRI-UHFFFAOYSA-N 443.503 5.197 0 50 IKAA O=C(O)CC1(NC(=O)OCC2c3ccccc3-c3ccccc32)C2CC3CC(C2)CC1C3 1775956809 ZNRJVAPFWFRGLG-UHFFFAOYSA-N 431.532 5.195 0 50 IKAA O=C(c1ccc(F)cc1)N(Cc1ccc(OCc2ccccc2F)cc1)c1ccccn1 1857798805 BGDFYLNHEHDYQQ-UHFFFAOYSA-N 430.454 5.786 0 50 IKAA NC(=O)c1c(NC(=O)c2ccc(COc3ccc4ccccc4c3)o2)sc2c1CCCC2 668968 NPUXSJWSOBNMIU-UHFFFAOYSA-N 446.528 5.303 0 50 IKAA Cc1ccc(-n2c(SCC(=O)c3ccc(Cl)cc3)nnc2-c2ccncc2)cc1C 1119407 VIHORGQBXWMGTC-UHFFFAOYSA-N 434.952 5.575 0 50 IKAA O=C(NC(=S)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1)c1ccco1 1139070 SEGYFUJSHOTMEB-UHFFFAOYSA-N 433.823 5.146 0 50 IKAA COc1cccc(C2(c3cccc(OC)c3)C[C@@H]2C(=O)Nc2cccc(C(F)(F)F)c2)c1 1187057 QRZXGQUITUCURG-JOCHJYFZSA-N 441.449 5.667 0 50 IKAA CSc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2ccccc2)cc1 2872425 PQSBAQJELGAXEX-NRFANRHFSA-N 433.916 5.918 0 50 IKAA Cc1c(C)c2c(c(C)c1O)CC[C@](C)(CCC[C@H](C)CCC[C@@H](C)CCCC(C)C)O2 3871494 GVJHHUAWPYXKBD-KERYWQKISA-N 430.717 8.840 0 50 IKAA biogenic,in-man O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1cccc2ccccc12 9846255 WDLIAXVCNIUYMM-UHFFFAOYSA-N 435.527 5.055 0 50 IKAA Cc1csc(CNC2CCN(c3cccc(NC(=O)CCCc4ccccc4)c3)CC2)n1 12246737 SYYFWSAUAJCRMK-UHFFFAOYSA-N 448.636 5.172 0 50 IKAA O=C(CSc1nc(-c2ccc(Cl)cc2Cl)n[nH]1)Nc1cccc2ccccc12 12568384 DHGRZFWMAADGBA-UHFFFAOYSA-N 429.332 5.663 0 50 IKAA Cc1cc(C(F)(F)F)nc2nn3c(C(=O)O)cc(-c4ccc(Cl)cc4Cl)nc3c12 13645837 NJVLLULDNLXTDT-UHFFFAOYSA-N 441.196 5.277 0 50 IKAA COC(=O)c1c(NC(=O)c2cc(-c3ccccc3OC)nc3ccccc23)sc(C)c1C 16392230 IHDXPXSQVGUYKL-UHFFFAOYSA-N 446.528 5.628 0 50 IKAA CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(Cc3ccc(C(C)(C)C)cc3)CC2)cc1 17096143 UCBQYMRLWNINSH-FQEVSTJZSA-N 428.642 5.004 0 50 IKAA Cc1ccccc1CSCc1nnc(S)n1-c1ccc(Br)cc1Cl 19632576 QPTMITBCKDCTGY-UHFFFAOYSA-N 440.819 5.714 0 50 IKAA Cc1ccc(-c2cc(C(=O)N3CCC(Cc4ccccc4)CC3)c3cccc(C)c3n2)cc1C 19648023 DZFBNYZDYVRZMQ-UHFFFAOYSA-N 448.610 6.922 0 50 IKAA OCC1(Cc2cccc(C(F)(F)F)c2)CCN(Cc2ccc3cc(F)ccc3n2)CC1 19938836 QHHPULXMORCFKV-UHFFFAOYSA-N 432.461 5.210 0 50 IKAA C[C@@H](CNC(=O)Nc1cccc(C(F)(F)F)c1)NC(=O)Nc1cccc(C(F)(F)F)c1 43191239 OHFLVUHLQDXKDF-NSHDSACASA-N 448.367 5.056 0 50 IKAA O=[N+]([O-])c1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)ncnc2cc1F 118452994 KEWDZRBUFXTLGZ-UHFFFAOYSA-N 425.807 5.048 0 50 IKAA CC(C)[Si](C(C)C)(C(C)C)n1ccc2c(I)c(Cl)cnc21 169794176 HTFCCIPFRUUSTD-UHFFFAOYSA-N 434.825 6.318 0 50 IKAA in-vitro COC(=O)[C@@H](NC(=O)c1ccc2c(c1)c1ccccc1n2CC1CCCCC1)C(C)(C)C 575440656 FAWVRKNYDPKTDZ-XMMPIXPASA-N 434.580 5.692 0 50 IKAA in-vitro COc1cc(CN2CCN3CCC[C@@H]3[C@H]2C2CCCCC2)ccc1OCc1ccccc1 824614073 PFMDNCYZDXLONP-LEAFIULHSA-N 434.624 5.503 0 50 IKAA O=C(NCCc1nc(-c2ccc(Cl)cc2)no1)c1ccc(Cl)c(C(F)(F)F)c1 1875315783 HLKRPAFZNHGFKP-UHFFFAOYSA-N 430.213 5.035 0 50 IKAA COC(=O)c1ccc2c(c1)nc(CN1CCC[C@@]1(C)Cc1ccc(C(C)(C)C)cc1)n2C 1875357531 KRMAJPYIUFKQOP-MHZLTWQESA-N 433.596 5.255 0 50 IKAA CCOc1ccc(-c2nc(COC(=O)Cc3ccc4ccccc4c3)cs2)cc1OC 2325704389 QGGFUTDYCOBPNK-UHFFFAOYSA-N 433.529 5.657 0 50 IKAA COc1ccc([C@H]2C3=C(N=C4NC=NN42)c2cc(Cl)ccc2O[C@@H]3c2ccccc2)cc1 633789 GALHNWJWOBFTGP-BJKOFHAPSA-N 442.906 5.153 0 50 IKAA COc1cc(C(=O)Nc2cc(-c3nc4ccccc4o3)ccc2Cl)cc(OC)c1OC 849443 YJUZRDRCHINQAJ-UHFFFAOYSA-N 438.867 5.426 0 50 IKAA Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NCc4ccccc4Cl)c3N2)cc1 1070278 CMPXQTNSKIDVIX-RTBURBONSA-N 448.876 5.435 0 50 IKAA O=C(NC(=S)Nc1ccc2oc(-c3ccc(Cl)cc3)nc2c1)c1cc2ccccc2o1 1175647 YAABZTVZXLHCOQ-UHFFFAOYSA-N 447.903 6.021 0 50 IKAA COc1ccc(OCC(=O)Nc2ccc3oc(-c4cc(Cl)ccc4Cl)nc3c2)cc1 1186705 FLZJGSLYLOAUTE-UHFFFAOYSA-N 443.286 5.828 0 50 IKAA Cc1ccc(NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)c(C)c1 1220623 OJDXQYJIPBJKGA-UHFFFAOYSA-N 442.968 5.099 0 50 IKAA COc1cc(NC(=O)COc2c(C)cc(Cl)cc2Cl)ccc1NC(=O)c1ccco1 2261961 IICATJCBHIHZSA-UHFFFAOYSA-N 449.290 5.173 0 50 IKAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)NCCC(c1ccccc1)c1ccccc1 2745618 WLBNZDOXOFSPJG-QGZVFWFLSA-N 428.359 6.099 0 50 IKAA O=C(Cc1ccc(Cl)cc1)Nc1ccc(I)cc1C(F)(F)F 2849785 CLKJAIIZXPJHGC-UHFFFAOYSA-N 439.602 5.145 0 50 IKAA O=C(NC(=S)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1)c1ccco1 2954948 XHXMOERYUSHCNZ-UHFFFAOYSA-N 432.288 5.521 0 50 IKAA C[C@@H](NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)c1ccccc1 2998172 UEMVYLGRUYBOAX-QGZVFWFLSA-N 448.979 5.557 0 50 IKAA Cc1ccc(C(=O)c2oc3ccccc3c2NC(=O)Cc2coc3c(C)c(C)ccc23)cc1 8611911 ASBKOABYRQKWKK-UHFFFAOYSA-N 437.495 6.516 0 50 IKAA Cc1ccsc1C(=O)N(Cc1ccc(OCc2cccc(F)c2)cc1)C[C@H]1CCCO1 12038014 LIZIFQIBULXDDE-HSZRJFAPSA-N 439.552 5.596 0 50 IKAA O=C(Nc1cc(NC(=O)c2cccs2)c2c(c1)Oc1ccccc1CC2)c1cccs1 12360052 HJHJCWSNKYJADM-UHFFFAOYSA-N 446.553 6.205 0 50 IKAA CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2ccc(Cl)cc2Cl)NC(=O)N1 12564479 XCBRVFSWABUGAQ-MRXNPFEDSA-N 444.240 5.279 0 50 IKAA Cc1ccc(NC(=O)OCCCc2ccccc2)cc1NC(=O)OCCCc1ccccc1 19911837 MFSSFOHCICLPEW-UHFFFAOYSA-N 446.547 6.358 0 50 IKAA Cc1ccccc1C(=O)Nc1ccc(-c2nc3cc(C(=O)c4ccccc4)ccc3[nH]2)cc1 32540509 XMOMOVMLWMHAOU-UHFFFAOYSA-N 431.495 6.022 0 50 IKAA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(Br)cc2)cc1 239347325 MSPMMWWNSXFDOF-GMAHTHKFSA-N 435.321 5.700 0 50 IKAA CC(C)(C)c1ccc(Oc2ccc(NC(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C(=O)O)cc2)cc1 239439263 ZRHFBCGGZHHNBG-RXOWOHSCSA-N 431.532 5.484 0 50 IKAA CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@]3(C)CC[C@H](O)C[C@@H]3C[C@@H](O)[C@]21O 257348378 FAPHQSDVQKULBQ-SHYFSQRLSA-N 434.705 5.800 0 50 IKAA O=C(O)CCCN(Cc1ccc(Cl)cc1)C(=O)OCC1c2ccccc2-c2ccccc21 390779798 QAWKJHRSPUIDAK-UHFFFAOYSA-N 449.934 5.956 0 50 IKAA COc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccccc2)N2NC=NC2=N3)cc1 633737 VFKJIMSMWKLQNW-BJKOFHAPSA-N 442.906 5.153 0 50 IKAA C[C@@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)N1CCCc2ccccc21 901015 SUURSINTCWOPFE-OAHLLOKOSA-N 443.494 5.622 0 50 IKAA Cc1ccc(C)c(-c2cc(C(=O)Nc3sc(C)c(C)c3C(N)=O)c3ccccc3n2)c1 1068322 PNCHURFFIQUHRA-UHFFFAOYSA-N 429.545 5.548 0 50 IKAA aggregator CCOc1ccc(NC(=O)c2c(NC(=O)c3cccs3)sc3c2CC[C@@H](C)C3)cc1 1081629 IIMLRLPKNPQVKJ-CQSZACIVSA-N 440.590 5.838 0 50 IKAA COc1ccc2cc(-c3nn(-c4ccccc4)cc3C(=O)Nc3ccccc3OC)ccc2c1 1109513 UFLTZUABCGMJTA-UHFFFAOYSA-N 449.510 5.962 0 50 IKAA Cc1ccccc1-c1nc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cs1 1460307 QEFPZXYMKGDWQS-UHFFFAOYSA-N 439.628 6.026 0 50 IKAA O=C(c1ccc(NC(=O)c2ccccc2SCc2ccccc2)cc1)c1cccs1 2171941 XPYOXSZGZLUUTK-UHFFFAOYSA-N 429.566 6.524 0 50 IKAA COc1ccc(-c2cc(=O)oc3c(C)c(OCC(=O)c4ccc(Cl)cc4)ccc23)cc1 2432451 LNGNWUPPUQZVNX-UHFFFAOYSA-N 434.875 5.692 0 50 IKAA COc1cc(NC(=O)c2cc(-c3ccccn3)nc3c(C)c(Cl)ccc23)cc(OC)c1 2867531 PCHOYALSXNJNLU-UHFFFAOYSA-N 433.895 5.528 0 50 IKAA CC(=O)Nc1ccc(NC(=O)c2cc(-c3ccccc3)nc3c(C)c(Cl)ccc23)cc1 2868139 TYHYTCZUASAKRX-UHFFFAOYSA-N 429.907 6.074 0 50 IKAA C[C@H](CCc1ccccc1)NC(=O)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1 2887460 VNCRVYGEPRXROF-MRXNPFEDSA-N 441.358 5.997 0 50 IKAA aggregator Cc1ccc2nc(-c3ccncc3)cc(C(=O)Nc3ccc(C(=O)N4CCCC4)cc3)c2c1 6456010 PVZAXZCSDPPRCP-UHFFFAOYSA-N 436.515 5.094 0 50 IKAA Cc1ccc(C(=O)N(Cc2cccc(OC[C@@H]3CC=CCC3)c2)Cc2ccccn2)s1 12217555 BFKBHYJJGPGOAO-OAQYLSRUSA-N 432.589 6.029 0 50 IKAA COc1ccc(-c2nn(-c3ccccc3C)cc2CN(C)[C@H](C)c2nccs2)cc1F 12458894 WLHULBBPFQCMJF-QGZVFWFLSA-N 436.556 5.645 0 50 IKAA O=C(Nc1cccc(-c2cc3ccccc3[nH]2)c1)[C@@H]1CCCN(C(=O)c2cccs2)C1 19113922 YNQXPTLJUXOBFI-LJQANCHMSA-N 429.545 5.387 0 50 IKAA Cc1ccc(C(=O)Nc2c(C(N)=O)sc3nc(C(F)F)cc(-c4ccccc4)c23)cc1 20613927 IMKAINNKPLLSSE-UHFFFAOYSA-N 437.471 5.561 0 50 IKAA Cc1ccc(Cn2nc(C)c3c(C(F)F)cc(-c4ccc(Cl)c(Cl)c4)nc32)cc1 20615359 HJCPWNHAEOZIKE-UHFFFAOYSA-N 432.301 7.008 0 50 IKAA Brc1cc(-c2ccccc2)cc(Br)c1I 71782740 KHSXOXKSILOGKN-UHFFFAOYSA-N 437.900 5.483 0 50 IKAA CCN(CC)c1ccc([C@@]2(c3c(C)n(C)c4ccccc34)OC(=O)c3ccccc32)c(C)c1 71791047 LCGJEUAHECYSFW-GDLZYMKVSA-N 438.571 6.104 0 50 IKAA in-vitro COc1cc(OCc2ccccn2)ccc1/C=C/c1cc(/C=C/c2ccc3cc[nH]c3c2)n[nH]1 146352234 AMBZHNVCLPHAKA-NSJFVGFPSA-N 448.526 6.214 0 50 IKAA Cc1nn(-c2ccccc2)c(Cl)c1C[S@@](=O)Cc1csc(-c2ccccc2F)n1 170621913 GABRKWXMHAYNJY-LJAQVGFWSA-N 445.972 5.546 0 50 IKAA Cc1ccc([C@H](O)[P@](=O)(O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)c2ccc(N(C)C)cc2)cc1 226968754 YWKQZWIISXPLLT-IVBXSHCHSA-N 443.568 6.133 0 50 IKAA O=C(Nc1ccccc1Cl)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2 239339116 LSEFRFXCYUDJGN-PWXYAVEVSA-N 428.963 6.889 0 50 IKAA COc1ccc(OC)c(C2=NN(C(=O)c3ccccc3Cl)[C@H](c3ccccc3F)C2)c1 241923308 UEVJICQAJKDAJI-QFIPXVFZSA-N 438.886 5.488 0 50 IKAA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2c(Cl)cccc2Cl)cc1 245246498 MXKCJPDXAAMLJF-REWPJTCUSA-N 425.315 6.244 0 50 IKAA COc1ccc([C@H]2N[C@@H](c3ccc(OC)cc3)[C@H](C)[C@](O)(Cc3ccccc3)[C@@H]2C)cc1 245294886 BTUTYNXWDXRDAN-VCXGTOSWSA-N 431.576 5.335 0 50 IKAA CC(=O)O[C@@H]1C(=O)[C@@H]2[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@]3(C)CC[C@H]2[C@]2(C)CCCC[C@H]12 257350232 VTTIIPCPXXZOKN-GPYCGVFXSA-N 444.700 7.218 0 50 IKAA C[C@@H]1N(c2nnc(-c3cccc4ccccc34)n2C[C@@H]2CCCCO2)CCC12CCOCC2 461884136 YJOAAXCKPXLJIK-UNMCSNQZSA-N 446.595 5.063 0 50 IKAA Fc1ccc(Br)c(-c2nnc(N3CC[C@@H]4CC[C@@H]43)n2CCc2ccccc2)c1 2325839889 HYYOCSGDGVGSLO-JXFKEZNVSA-N 441.348 5.078 0 50 IKAA O[C@@H](Cn1c(Cc2ccccc2)nc2ccccc21)Cn1c2ccccc2c2ccccc21 647292 BCGHHUZEGHFWTE-JOCHJYFZSA-N 431.539 5.796 0 50 IKAA CSc1nnc2c(n1)O[C@H](c1cc(C)ccc1C)Nc1ccc(Br)cc1-2 1171599 OMOADTDCGCHWON-QGZVFWFLSA-N 429.343 5.143 0 50 IKAA COc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(C)cc3)c3cc(Cl)ccc3n2)cc1 2079493 QOXHLITUJCDCAV-UHFFFAOYSA-N 445.902 5.912 0 50 IKAA Cc1cc(C)nc(SCC(=O)N2c3ccccc3-c3c(ssc3=S)C2(C)C)n1 2288245 JRKMJUJFIQZOHB-UHFFFAOYSA-N 445.660 5.987 0 50 IKAA O=C1c2ccccc2N[C@@H](c2ccc(Br)cc2)N1c1ccc(Cl)c(Cl)c1 2464207 UHJCXIQQULKWIE-LJQANCHMSA-N 448.147 6.527 0 50 IKAA O=c1oc2ccc(Br)cc2cc1-c1csc(Nc2ccc(Cl)cc2)n1 2864156 WRSLIPXQKONKAR-UHFFFAOYSA-N 433.714 6.076 0 50 IKAA O=C(Nc1nnc(SCc2coc(-c3ccc(Cl)cc3)n2)s1)c1ccccc1 2867173 DCTIUYHJSDDXCS-UHFFFAOYSA-N 428.926 5.391 0 50 IKAA Cc1ccc2oc(-c3ccc(Cl)c(NC(=O)c4cccc(Cl)c4Cl)c3)nc2c1 2938970 ROOXSTYPLCWAAD-UHFFFAOYSA-N 431.706 7.016 0 50 IKAA O=C(NC(=S)Nc1ccc2oc(-c3ccc(Cl)cc3)nc2c1)c1ccccc1F 2978462 CIQDQDDZSMQMAS-UHFFFAOYSA-N 425.872 5.414 0 50 IKAA Cc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(Cl)cc4)ccc3o2)c(C)c1 2980932 UKYWWUPEPPNCQK-UHFFFAOYSA-N 435.936 5.892 0 50 IKAA CCCOc1cccc(C(=O)Nc2ccc3oc(-c4ccc(OC)c(Cl)c4)nc3c2)c1 3000303 JYRJIVQSHHNCRU-UHFFFAOYSA-N 436.895 6.198 0 50 IKAA CCCOc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(C)cc4)nc3c2)cc1 3770769 PZCDVWVNDIRPSR-UHFFFAOYSA-N 445.544 5.719 0 50 IKAA O=C(C[C@@H](c1ccc(Cl)c(Cl)c1)[C@@H]1CCCCCCC1=O)c1ccc(Cl)cc1 4531613 FIGZYBNHRIZPHX-OALUTQOASA-N 437.794 7.543 0 50 IKAA COc1ccc(NC(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)cc1OC 9968682 CNSGHSMGLVDLEC-UHFFFAOYSA-N 444.575 5.411 0 50 IKAA COc1cccc([C@H]2c3[nH]c4ccc(OC)cc4c3CCN2C(=O)NC2CCCCC2)c1 13961567 NSRONLQZIPRUBN-VWLOTQADSA-N 433.552 5.175 0 50 IKAA CCCCSc1nnc2c(n1)O[C@H](c1ccc(C)o1)Nc1ccc(Br)cc1-2 15015761 IQISEAFTXUDHOR-QGZVFWFLSA-N 447.358 5.598 0 50 IKAA O=C(Nc1ccccc1Cl)c1ccc(NC(=O)C2(c3ccccc3)CCOCC2)cc1 16286569 ROXNUARAISSQDQ-UHFFFAOYSA-N 434.923 5.279 0 50 IKAA O=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19597052 VNNNUWKZMXUHTF-UHFFFAOYSA-N 440.374 5.933 0 50 IKAA Cc1ccc([C@@H]2NC(=O)c3sc4nc(C(F)(F)F)cc(-c5cccs5)c4c3N2)cc1 19643361 TVCWYCZZASNAFW-SFHVURJKSA-N 445.491 6.206 0 50 IKAA CCCC[Sn](CCCC)(CCCC)Oc1ccc(Cl)c(C)c1 169807933 YKYUKCBCSBZGHZ-UHFFFAOYSA-M 431.636 7.373 0 50 IKAA Fc1cccc(COc2ccc3c(c2)CCN(CC[C@@H]2CCC[C@H](C(F)(F)F)C2)C3)c1 1875352423 GUXMJVXRWRJXCV-AVRDEDQJSA-N 435.505 6.522 0 50 IKAA CCS(=O)(=O)N(C)c1ccc(NC(=O)c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1 2325826758 LTXMXLMZSKMDSX-UHFFFAOYSA-N 428.598 5.074 0 50 IKAA Cc1cc(C)c(C)c(Oc2coc3cc(OCC(=O)Nc4ccccc4F)ccc3c2=O)c1 950221 WWKCHGNSHZDVPL-UHFFFAOYSA-N 447.462 5.667 0 50 IKAA NC(=O)c1c(NC(=O)c2ccc(COc3ccccc3Cl)cc2)sc2c1CCCC2 1144675 RPMQFKTWXYDYTL-UHFFFAOYSA-N 440.952 5.211 0 50 IKAA Cc1cc(C)cc(NC(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)c1 1167199 NSVYOUXOQUSAPA-UHFFFAOYSA-N 442.968 5.175 0 50 IKAA CCOc1ccc(-n2nc3cc(C)c(NC(=O)c4cc(Cl)ccc4OC)cc3n2)cc1 1167711 CYGTXUFKTUIJDV-UHFFFAOYSA-N 436.899 5.042 0 50 IKAA CCc1ccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccc(Cl)cc2)N3)cc1 1213738 TVGAJSJJSAQBCH-HKUYNNGSSA-N 448.876 6.012 0 50 IKAA Cc1ccc(CSc2nc3ccccc3c(=O)n2-c2ccc(Br)cc2)cc1 2363321 CVPQFMIBOJWEML-UHFFFAOYSA-N 437.362 5.749 0 50 IKAA COc1ccccc1-c1cc(C(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)c2ccccc2n1 2785395 FYVDUYJQHRNPEI-IBGZPJMESA-N 438.571 6.699 0 50 IKAA Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)Nc2cccc(Cl)c2)cc1 2871959 KTDSLHFIAWIDKT-UHFFFAOYSA-N 429.929 5.402 0 50 IKAA O=C(Nc1ccc2oc(-c3cccc4c(Br)cccc34)nc2c1)c1cccs1 2978693 FYEIPPWLXLCZJL-UHFFFAOYSA-N 449.329 6.724 0 50 IKAA Cc1ccc(C(C)C)c(OC[C@@H](O)CN2CCn3c4c(c5cc(C)ccc53)CCC[C@@H]42)c1 4321447 BYRLEBUQASPPDN-LVXARBLLSA-N 432.608 5.514 0 50 IKAA CCCc1cc(C(=O)Nc2sc(C)c(CC)c2C(=O)NCc2cccnc2)cs1 5946888 LTFBGIOBTNPHHJ-UHFFFAOYSA-N 427.595 5.210 0 50 IKAA CN(Cc1ccc([C@@H]2CCCCO2)s1)CC1CCN(CCc2ccc(F)cc2)CC1 12209516 XXVNSGNFQCXDDN-DEOSSOPVSA-N 430.633 5.515 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CCC3=C4CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]4(C)CC[C@H]32)C1 257356907 LALAQRGFSWBMHR-HQMQRMNUSA-N 442.728 8.350 0 50 IKAA O=C(Nc1ccc2ccn(Cc3ccc(CO)cc3)c2c1)[C@@H]1C[C@@]12CCCc1ccccc12 1875353091 WKHKFLCYOOTDOC-LITSAYRRSA-N 436.555 5.415 0 50 IKAA O[C@H](COc1ccc(F)cc1)CN(Cc1ccc(-c2ccccc2C(F)(F)F)o1)C1CC1 2325870363 UMBOPLSPTQOVNP-SFHVURJKSA-N 449.444 5.509 0 50 IKAA O=C(Nc1ccc(OCc2ccccc2)cc1)c1cc(-c2ccccn2)nc2ccccc12 1068394 WMMQQPYLAHSUCJ-UHFFFAOYSA-N 431.495 6.128 0 50 IKAA CC(C)c1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)cc1 1068611 CZTVEGLQVMABNY-UHFFFAOYSA-N 427.548 5.025 0 50 IKAA CCOc1ccc(NC(=O)Nc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)cc1 1122711 JCPJESFIRRUNKL-UHFFFAOYSA-N 440.459 6.193 0 50 IKAA O=C(CCC(=O)OC(c1ccccc1)c1ccccc1)Nc1cccc(Cl)c1Cl 1136468 IKIIZKJYSBCJCN-UHFFFAOYSA-N 428.315 6.045 0 50 IKAA Cc1nn(Cc2cccc(C(F)(F)F)c2)c(C)c1NS(=O)(=O)c1ccc(Cl)cc1 2805114 AGSJAQNLJLSQEX-UHFFFAOYSA-N 443.878 5.021 0 50 IKAA Cc1ccc(OCCSCc2nnc(NC(=O)Nc3cccc(Cl)c3)s2)cc1 2828158 QDIASWZDPXRZOM-UHFFFAOYSA-N 434.974 5.456 0 50 IKAA CCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)c1 2881506 LYRAUQSMWHMREQ-UHFFFAOYSA-N 447.560 5.131 0 50 IKAA COc1ccc(-n2cc(CNCc3cnc4ccccn34)c(-c3ccccc3Cl)n2)cc1 12433833 YJHDQAISFCLGKJ-UHFFFAOYSA-N 443.938 5.139 0 50 IKAA CCC(=O)Oc1oc2cc(OC(C)=O)c(CC)cc2c(=O)c1Oc1ccc(Cl)cc1 16184042 ATLNKTZHINAMOG-UHFFFAOYSA-N 430.840 5.042 0 50 IKAA Cc1ccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4F)CC3)cc2)cc1Cl 55545143 BDDFVXJILJQYCK-UHFFFAOYSA-N 437.946 5.362 0 50 IKAA CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@@](=O)(c1ccc(N(C)C)cc1)[C@@H](O)c1cccnc1 245329449 ZCJKFYHNWQJUCU-CXRGAMMBSA-N 430.529 5.220 0 50 IKAA C[C@@](O)(c1cccc(C(F)(F)F)c1)c1nc(-c2cccnc2Oc2ccccc2)no1 253427911 BELUJHPQCVSPDS-OAQYLSRUSA-N 427.382 5.199 0 50 IKAA O=C(C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1ccc(N2CCCCC2)cc1 943973 JZJPIIKNSHFYLR-IBGZPJMESA-N 449.498 5.137 0 50 IKAA O=C(Cc1ccccc1)Nc1nnc(-c2ccccc2SCc2ccc(F)cc2)s1 2845223 XQIFWGKNMYWSQN-UHFFFAOYSA-N 435.549 5.818 0 50 IKAA COC(=O)c1c(NC(=O)CSCc2c(F)cccc2Cl)sc2c1CCCC2 2890877 CGHSLWRCCCKDCP-UHFFFAOYSA-N 427.950 5.078 0 50 IKAA O=C(Oc1ccc2c(=O)c(Oc3ccc(-c4ccccc4)cc3)coc2c1)[C@@H]1CCCO1 4290426 KTAVDHSUWDRJKY-QFIPXVFZSA-N 428.440 5.337 0 50 IKAA C[C@@H](NC(=O)c1cccc(-c2cc3ccccc3oc2=O)c1)C12CC3CC(CC(C3)C1)C2 6700645 FXGGJIREJNNTCV-LREROPASSA-N 427.544 5.795 0 50 IKAA Cc1ccccc1CCN1CCC(CN(C(=O)/C=C/c2cccnc2)C2CCCC2)CC1 12305904 ADZMVTZHABMZGK-OUKQBFOZSA-N 431.624 5.129 0 50 IKAA O=C(c1ccc(Cl)cc1OC1CCN(C/C=C/c2ccco2)CC1)N1CCCCC1 14970339 KTELRJBJDROJAT-GQCTYLIASA-N 428.960 5.116 0 50 IKAA CCC(CC)C(=O)N(Cc1cc2ccc(SC)cc2nc1-c1cccc(OC)c1)C1CC1 15005142 RMOUKNBYRZLZLE-UHFFFAOYSA-N 448.632 6.560 0 50 IKAA COc1cc(OC)c(NC(=O)N2CCN(Cc3ccc(C(C)(C)C)cc3)CC2)cc1Cl 20466981 MRPNFKZIGOUYHY-UHFFFAOYSA-N 445.991 5.004 0 50 IKAA C[C@@H]1CC[C@H](O)[C@@H]([C@@H]2CCCCN2CC(=O)Nc2c(Cl)cc(Cl)cc2Cl)C1 241401082 NBAFJOBNCOROPQ-NMVRNDPTSA-N 433.807 5.237 0 50 IKAA O=C(Nc1ccccc1-c1cc(-c2ccccc2)c2cc(Cl)ccc2n1)c1ccccc1 242191260 XECYHYMVLDBPFA-UHFFFAOYSA-N 434.926 7.475 0 50 IKAA CC[C@H]1CCCCN1[C@H]1CC(=O)N(c2ccc(-c3nc4ccc(C)cc4s3)cc2)C1=O 248339234 SKFHLRLOYXFONB-RXVVDRJESA-N 433.577 5.168 0 50 IKAA Oc1nc(Oc2cccc3sc(Br)cc23)nc2c1cnn2-c1ccccc1 1875328754 LBJVPOWXLYNUHC-UHFFFAOYSA-N 439.294 5.291 0 50 IKAA CCOC(=O)[C@H](OC(=O)c1sc(-c2ccccc2)cc1OC)c1ccc(F)c(Cl)c1 2325874538 QAKQTGYYCDVRCT-LJQANCHMSA-N 448.899 5.677 0 50 IKAA O=C(c1cc(-c2ccccc2)nc2ccc(Br)cc12)N1CCc2ccccc21 685754 GMPNISUQEOTGLD-UHFFFAOYSA-N 429.317 5.867 0 50 IKAA Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)Nc2cccc3ccccc23)cc1 999925 KBPCPCRFQSRDEQ-UHFFFAOYSA-N 431.517 5.593 0 50 IKAA COc1ccc(-c2csc(NC(=O)c3ccc(-c4ccc(Cl)cc4)o3)n2)cc1OC 1066729 CRMUASUPYBSZEN-UHFFFAOYSA-N 440.908 5.993 0 50 IKAA O=C(Nc1cc(-c2nc3ccccc3s2)ccc1Cl)c1cncc(Br)c1 1154069 BMRGMHZOUOIFRT-UHFFFAOYSA-N 444.741 6.027 0 50 IKAA COc1cc(OC)cc(C(=O)Nc2cccc(NC(=O)c3ccc(Cl)cc3Cl)c2)c1 1154936 PTGZERJVPREOHY-UHFFFAOYSA-N 445.302 5.515 0 50 IKAA CC1(C)CC=C(c2cnc3ccccc3c2)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21 1893319 WGLMBRZXZDAQHP-UHFFFAOYSA-N 448.522 6.298 0 50 IKAA in-vitro O=c1oc2cc(OCc3ccc(F)cc3)cc(OCc3ccc(F)cc3)c2c2c1CCC2 2260508 QDRYDDIXKLBJSK-UHFFFAOYSA-N 434.438 5.718 0 50 IKAA CC1=C(OC(=O)c2ccc(Br)cc2)C(C)(C)[C@H](c2ccc(Cl)cc2)OC1=O 2304046 IKAZLGKWTWSIQA-SFHVURJKSA-N 449.728 5.858 0 50 IKAA O=C(CSc1nc2ccccc2c(=O)n1CC1CCCCC1)c1ccc(Cl)cc1 2315653 GQRVJYYWZSYREF-UHFFFAOYSA-N 426.969 5.605 0 50 IKAA O=C1c2ccc(-c3nc4ccccc4s3)cc2C(=O)N1c1ccccc1-c1ccccc1 2824066 XYZDPVGZCYKLOD-UHFFFAOYSA-N 432.504 6.431 0 50 IKAA COc1ccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2Cc2ccc(C)cc2)cc1 2862081 LLYBBOCMHPWIIA-RUZDIDTESA-N 439.511 5.472 0 50 IKAA COc1cc(NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)ccc1NC(=O)C(C)C 2879974 VAIZHTZGWBQDNS-UHFFFAOYSA-N 447.318 6.109 0 50 IKAA Cc1ccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4ccccc4s3)c2)cc1C 2982763 IXAZPIIXUJGNHQ-UHFFFAOYSA-N 433.558 5.413 0 50 IKAA FC(F)(F)c1cccc(-c2cn[nH]c2C2CCN(Cc3ccc4nccnc4c3)CC2)c1 11911183 PWENICUPGGRGCF-UHFFFAOYSA-N 437.469 5.418 0 50 IKAA Cc1ccc(-c2cc(-c3ccc4c(c3)NC(=O)CO4)nc3c2COc2ccc(C)cc2-3)cc1 13828432 JSKQROMUYZPMEE-UHFFFAOYSA-N 434.495 5.923 0 50 IKAA COc1ccc(OCCn2c(=N)n(Cc3ccc(Cl)c(Cl)c3)c3ccccc32)cc1 16156436 UHPIOLAKJCOPSG-UHFFFAOYSA-N 442.346 5.365 0 50 IKAA COc1ccc(-c2cc(C(F)(F)F)c3c(C4CC4)nn(-c4ccc(OC)cc4)c3n2)cc1 20615452 FHEVEOPFKPROJA-UHFFFAOYSA-N 439.437 6.001 0 50 IKAA Clc1cccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc5ccccc5c4)=NN32)c1 25577535 WHRLBIAQBSSTIG-AOYPEHQESA-N 445.349 7.389 0 50 IKAA CC(=O)Nc1cccc(OCCCCCCCCCCOc2cccc(NC(C)=O)c2)c1 25668651 FQIFARMAWAKXKI-UHFFFAOYSA-N 440.584 6.182 0 50 IKAA C=C([S@](=O)c1ccccc1)[Sn](CCCC)(CCCC)CCCC 169827125 LAWROYOJGQCSPP-CZEDPBFNSA-N 441.269 6.696 0 50 IKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@@]2(C)[C@H](C(=O)Nc4ccccc4)CC[C@]32C)C1 257347872 XMWPQZREYSBONJ-XSLYVUENSA-N 449.635 6.526 0 50 IKAA CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccc(Cl)cc3Cl)cc2)cc1 999794 BDTWZRBVEFFSPS-UHFFFAOYSA-N 429.303 5.783 0 50 IKAA COc1c(Cl)cc(C(=O)Nc2cccc(-c3nc4ccc(C)cc4o3)c2)cc1Cl 1208355 KOGJCFCWWIYCRR-UHFFFAOYSA-N 427.287 6.371 0 50 IKAA O=C1CN(C(=O)c2ccc(Cl)cc2Cl)[C@@H](c2ccc(F)cc2)c2cc(F)ccc2N1 2724771 GMUSNVKSUKMPJD-NRFANRHFSA-N 447.268 5.456 0 50 IKAA CCCCSc1nnc2c(n1)O[C@H](c1ccc(Br)cc1)Nc1ccccc1-2 2920881 ANFRCXQGYYUNCH-GOSISDBHSA-N 443.370 5.696 0 50 IKAA O=C(NC(=S)Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1)c1cccc(Cl)c1 2978405 XXHODKIDOMTYEF-UHFFFAOYSA-N 444.343 5.373 0 50 IKAA Cc1c(C(=O)OC2CCCCCCC2)[nH]c2c1C(=O)C[C@H](c1ccc(C(C)(C)C)cc1)C2 4911285 ZRWNPVVAJHMMGW-HXUWFJFHSA-N 435.608 6.803 0 50 IKAA CCOc1ccccc1NC(=O)c1c(NC(=O)c2ccccc2C)sc2c1CCCCC2 8445633 QYPFZFGKRFRCHE-UHFFFAOYSA-N 448.588 6.229 0 50 IKAA COc1ccc(CCNC(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)cc1 8683704 LISVZAAIAKHWGO-UHFFFAOYSA-N 442.603 5.122 0 50 IKAA O=c1c2ccccc2nc(/C=C/c2ccc3c(c2)OCO3)n1-c1c(Cl)cccc1Cl 8817657 NTSKSMCDKKZDSQ-PKNBQFBNSA-N 437.282 5.592 0 50 IKAA O=C(Nc1cc(-c2nc3cc(Cl)ccc3o2)ccc1Cl)c1ccc2c(c1)OCCO2 8904578 OVXALUUMNUHDOB-UHFFFAOYSA-N 441.270 5.825 0 50 IKAA COc1ccc(OC)c([C@H]2CC(=O)c3c([nH]c(C(=O)OC4CCCCCCC4)c3C)C2)c1 9559778 QRLZCSPODIWRTK-QGZVFWFLSA-N 439.552 5.523 0 50 IKAA O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1c1ccccc1-c1ccccc1 15746764 OEPPHIJRYCFPFY-SALAOISXSA-N 427.503 5.750 0 50 IKAA COc1cc2c(cc1NC(=S)Nc1ccc3c(C)cc(=O)oc3c1)oc1ccccc12 16346529 KDZOCHAHGFMDRU-UHFFFAOYSA-N 430.485 5.818 0 50 IKAA Cc1cc(C)nc(NC(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)c1 17097814 JENWORKDWIZZEK-UHFFFAOYSA-N 432.321 5.928 0 50 IKAA COc1ccc(CN2CCN3CCC[C@H]3[C@H]2C2CCCCC2)cc1OCc1ccccc1 22860305 MLYBYDDAGOKMAX-LBNVMWSVSA-N 434.624 5.503 0 50 IKAA C=CC(=O)N(Cc1ccccc1Cl)[C@H](C(=O)NC(C)(C)C)c1cncc2ccccc12 1875387818 ZEBJZJBLIFBLIX-QHCPKHFHSA-N 435.955 5.059 0 50 IKAA Cc1nc(NC(=O)Nc2ccc(Cl)c(Cl)c2)sc1CC(Cl)(Cl)Cl 1051150 IMRQUPRKOURLGR-UHFFFAOYSA-N 433.575 6.315 0 50 IKAA CCOc1ccc(NC(=O)c2c(NC(=O)c3ccccc3F)sc3c2CCCC3)cc1 1212368 APCUBIQVEWLCJM-UHFFFAOYSA-N 438.524 5.669 0 50 IKAA CC(C)c1ccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4ccccc4s3)c2)cc1 2240200 ZQRFRCNTBCTBNG-UHFFFAOYSA-N 447.585 5.919 0 50 IKAA O=C(Nc1cccc(C(F)(F)F)c1)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccco1 2841642 XSRYLDCOQMINPF-BOPFTXTBSA-N 434.801 5.361 0 50 IKAA C/C=C/c1ccc(OCCCCOc2ccccc2I)c(OC)c1 2991119 CHWMDSXVKBMJPO-FPYGCLRLSA-N 438.305 5.571 0 50 IKAA Cc1ccccc1-c1cnc(-c2ccncc2)nc1[C@H]1CCCN(Cc2ccc(F)cc2)C1 19334423 GUBFSFLASPJZJT-QHCPKHFHSA-N 438.550 6.033 0 50 IKAA O=C(c1ccc(Cl)c(Cl)c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19720527 IQHILWKENYEQEE-UHFFFAOYSA-N 425.359 5.541 0 50 IKAA COc1ccc([C@@H]2CC(c3cccs3)=NN2c2nc(-c3ccc(C)cc3)cs2)cc1 28064963 QIQFAXWYJKSKHG-QFIPXVFZSA-N 431.586 6.544 0 50 IKAA O=C(Nc1ccccc1Cl)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2 169353447 LSEFRFXCYUDJGN-ISAVSCMOSA-N 428.963 6.889 0 50 IKAA Cc1nc(O)cc(-c2ccc(NC(=O)c3oc4ccc(Br)cc4c3C)cc2)n1 238899661 GZZIUGSNUOYYKT-UHFFFAOYSA-N 438.281 5.227 0 50 IKAA CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@H]2CC[C@@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]32)CC1=O 257346685 JRLVDQSYDDODPL-JSLNBRJHSA-N 444.700 7.218 0 50 IKAA CN(C(=O)Nc1cc(C(F)(F)F)ccc1F)[C@H](c1ccncc1)c1ccc(Cl)cc1 483645350 RFKNSXIPNBUEHN-IBGZPJMESA-N 437.824 6.146 0 50 IKAA COc1ccc(CCNc2nc(-c3ccc(C)cc3)nc3nc(-c4ccccc4)oc23)cc1 824668729 CZSXKNWHDYWGKA-UHFFFAOYSA-N 436.515 5.923 0 50 IKAA CC(=O)OC1=CC2=CC[C@@H]3[C@H](CC[C@]4(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@@H]34)[C@@]2(C)CC1 1772491734 DGCXQKBLGRZRTK-XUUIAZDISA-N 426.685 8.085 0 50 IKAA Cc1ccc(-c2noc(-c3ccccc3NC(=O)[C@@H]3[C@@H](C=C(Cl)Cl)C3(C)C)n2)cc1 1775975014 BCIPVICRZTVNFA-APWZRJJASA-N 442.346 6.242 0 50 IKAA COc1ccc(-n2c(COc3cc(C)nc4cc(OC)ccc34)nc3ccccc32)cc1 1875342366 OFRLQHRDOSOFAN-UHFFFAOYSA-N 425.488 5.478 0 50 IKAA CCCCOc1ccc(C2=N/C(=C/c3ccc(-c4ccc(C)c(Cl)c4)o3)C(=O)O2)cc1 2325809660 VCRNUSXSQAXPEU-PXLXIMEGSA-N 435.907 6.432 0 50 IKAA CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CSCc1c(Cl)cccc1Cl 1115401 CTUJQFYIHWKELB-CYBMUJFWSA-N 425.381 5.394 0 50 IKAA Nc1nc2n(n1)[C@H](c1cccc(Br)c1)C[C@H](c1ccc(Cl)c(Cl)c1)N2 1119524 HPKPJPBDJXMRKN-CABCVRRESA-N 439.144 5.076 0 50 IKAA S=C(NCCc1ccccc1)Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Cl 1121234 OJGAMXUFHAREMH-UHFFFAOYSA-N 439.799 5.421 0 50 IKAA COc1ccc(CN2C(=O)/C(=C/c3cc(Cl)cc(Cl)c3O)SC2=S)cc1 1167179 QLCAOQGFKMCHCL-CHHVJCJISA-N 426.346 5.109 0 50 IKAA ClC(Cl)(Cl)C(c1ccc(Br)cc1)c1ccc(Br)cc1 1640863 YPWDDFGPYBIPBG-UHFFFAOYSA-N 443.393 6.714 0 50 IKAA O=C(Oc1ccc(Cl)cc1Cl)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 2284707 OMGKSDLBILTKBS-UHFFFAOYSA-N 428.702 7.081 0 50 IKAA FC(F)(F)c1ccccc1NC(=S)Nc1cnn(Cc2ccc(Cl)cc2Cl)c1 2857088 UZNFPICVSMKOKN-UHFFFAOYSA-N 445.297 6.066 0 50 IKAA Cc1ccc(N(CC(=O)Nc2ccc(C)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1C 2981988 MBGYIYVXMIWSCA-UHFFFAOYSA-N 442.968 5.099 0 50 IKAA CNC(=O)c1sc(N2N=C3/C(=C/c4ccccc4)CCC[C@@H]3[C@@H]2c2ccccc2)nc1C 12576331 FCHAMQYISDHWJM-AAVIWEJRSA-N 442.588 5.612 0 50 IKAA Clc1ccccc1[C@H]1Oc2ccc(Br)cc2[C@H]2CC(c3cccs3)=NN21 13749285 PAAZRULKKFCYNS-YLJYHZDGSA-N 445.769 6.406 0 50 IKAA CCCc1cc(C(=O)OC)c(NC(=O)c2cc(-c3ccncc3)nc3ccccc23)s1 17097542 FCCLWOCPLNDUBE-UHFFFAOYSA-N 431.517 5.350 0 50 IKAA Cn1nc(C(F)(F)F)c2cc(C(=O)Nc3ccc(-n4cnc5ccccc54)cc3)sc21 20608223 WSGWNBKQAAARGV-UHFFFAOYSA-N 441.438 5.245 0 50 IKAA Cc1cccc([C@H]2CCCN2C(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)c1 21791004 YHEJMWQRUBLNOT-OAQYLSRUSA-N 432.474 5.620 0 50 IKAA O=C(Nc1cc(C(F)(F)F)ccc1C(F)(F)F)c1cc(Br)ccc1O 43201902 SVGRIJCSKWXOPA-UHFFFAOYSA-N 428.126 5.445 0 50 IKAA COc1ccc(-c2oc3ncn(Cc4ccccc4)c(=N)c3c2-c2ccc(OC)cc2)cc1 100306426 NLQYPKZRMQGWRA-UHFFFAOYSA-N 437.499 5.508 0 50 IKAA CC(C)[C@](O)(Cn1cncn1)c1ccc(Oc2ccc(Cl)cc2)cc1C(F)(F)F 142875336 SIIJJFOXEOHODQ-LJQANCHMSA-N 425.838 5.286 0 50 IKAA COc1ccc(C2=NN3[C@H](c4cccs4)Oc4ccc(Br)cc4[C@H]3C2)cc1 239433537 XWMXZPAYTYZFRU-NQIIRXRSSA-N 441.350 5.762 0 50 IKAA C[C@H](CCC(=O)c1ccccc1)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 257357222 MSWUGAKYFYONQM-UMKFRUKLSA-N 436.680 7.305 0 50 IKAA Cn1c(-c2ccc(Cl)c(Cl)c2)cn(CC(=O)c2ccc(-c3ccccc3)cc2)c1=N 334157494 BRYBZWLMXKRETM-UHFFFAOYSA-N 436.342 5.830 0 50 IKAA CSc1ccc([C@@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4C(C)C)cc1 409414664 ZQFAUYLIDVTMCM-QFIPXVFZSA-N 431.561 5.794 0 50 IKAA CC[C@H](c1ccc2ccccc2n1)[C@H](NC(C)=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1 685965976 NZPXTQVMJQHEBG-SHQCIBLASA-N 430.636 7.201 0 50 IKAA O=C(Nc1cc(Cl)ccc1O)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12 1198668 RRZROTBVGOSMHM-UHFFFAOYSA-N 432.789 5.026 0 50 IKAA COc1ccc2c(Cl)c(-c3nnc(SC/C=C/c4ccccc4)n3C)sc2c1 2696159 CXVUYSFKGAQQTG-RMKNXTFCSA-N 427.982 6.164 0 50 IKAA COc1ccc(C(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(Cl)cc2)cc1 2814317 NEFHRNZPXGADSW-UHFFFAOYSA-N 449.963 5.495 0 50 IKAA COc1ccc(Br)cc1C(=O)Nc1ccc(-c2nnc(-c3ccco3)o2)cc1 2863237 ZGTDDZFLLRCCMI-UHFFFAOYSA-N 440.253 5.020 0 50 IKAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccccc1C(=O)NC1CCCCC1 2866771 UTUIZZWGHJNZPQ-CQSZACIVSA-N 435.351 5.462 0 50 IKAA COc1ccc(/C=C/C(=O)N(c2ccccc2)[C@@H]2C[C@@H](C)N(C(C)=O)c3ccccc32)cc1 8970040 MNAKXFMOSHIJJW-VIOABPAUSA-N 440.543 5.628 0 50 IKAA O=C(CSCc1ccccc1)Nc1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1 9614384 AIEQLIYICIEHOZ-UHFFFAOYSA-N 434.605 5.713 0 50 IKAA O=C(c1ccc(-c2cccc(F)c2)cc1)N(Cc1cccc(OC[C@H]2CCCO2)c1)C1CC1 11880805 LZSBDGFUIHOQRK-HHHXNRCGSA-N 445.534 5.855 0 50 IKAA Cc1cc(NC(=O)CC23CC4CC(CC(C4)C2)C3)ccc1NC(=O)c1cc2ccccc2o1 16282596 JPAQBGKDIGGTBV-UHFFFAOYSA-N 442.559 6.539 0 50 IKAA CC(C)n1c(SCc2ccc(F)cc2Cl)nnc1-c1csc2c1CC[C@H](C)C2 17099906 XDLUZACPQSPXGD-ZDUSSCGKSA-N 436.021 6.797 0 50 IKAA COc1cccc(C(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(Cl)cc2)c1 19800593 AQUFUVKHITVSAJ-UHFFFAOYSA-N 435.936 5.571 0 50 IKAA COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)N(Cc1ccc(F)cc1F)CC2 22023186 AQVFEFCWMHJEPV-XMMPIXPASA-N 429.894 5.783 0 50 IKAA Cc1ccc(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2c2ccc(C)cc2)cc1 334162901 GUSJXNWSHHRSEM-LJAQVGFWSA-N 428.535 7.202 0 50 IKAA CC(C)Cc1cc(C(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)nn1-c1ccccc1 2325822920 WRTIBGNOBBGKIT-UHFFFAOYSA-N 437.971 5.408 0 50 IKAA Cc1ccccc1C(=O)Nc1ccc(Oc2ccc(NC(=O)c3ccccc3C)cc2)cc1 671726 CUWARCWZMODRER-UHFFFAOYSA-N 436.511 6.600 0 50 IKAA CC[C@H]1CCCCN1C(=O)c1cc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1 848724 KDBKYBISQMEGGF-HNNXBMFYSA-N 436.865 5.473 0 50 IKAA COc1cc(OC)c([C@@H]2CC(=O)Nc3c2cc(Br)c2ccccc32)cc1OC 1070234 NNPOGXLMFSLSQD-AWEZNQCLSA-N 442.309 5.102 0 50 IKAA Brc1cccc(-c2nc3ccccc3nc2-c2cccc(Br)c2)c1 2029424 OGWNCRPTSOFTPG-UHFFFAOYSA-N 440.138 6.489 0 50 IKAA COc1cccc(-c2cc(C(=O)Nc3nc4ccc(Cl)cc4s3)c3ccccc3n2)c1 2081768 FVJHUXCUEAASNT-UHFFFAOYSA-N 445.931 6.426 0 50 IKAA O=C(Cc1ccccc1)N(CCN(C(=O)Cc1ccccc1)c1ccccc1)c1ccccc1 2134661 RILHCDHSJYXPLI-UHFFFAOYSA-N 448.566 5.538 0 50 IKAA O=C(Nc1ccc(O)c(-c2nc3ccccc3s2)c1)c1sc2ccccc2c1Cl 2969897 FDKGMIJGWDHAHK-UHFFFAOYSA-N 436.945 6.789 0 50 IKAA CCOc1ccc(NC(=O)[C@H]2CCCN(c3ccc(Sc4ccc(C)cc4)nn3)C2)cc1 8609462 UYVQWZWHCKHONE-IBGZPJMESA-N 448.592 5.190 0 50 IKAA CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN([C@H](C)Cc2ncccc2C)CC1 11820578 HXNNJYIRDXLYIB-LJQANCHMSA-N 448.529 5.228 0 50 IKAA C[C@H](NC(=O)CC[C@]1(Cc2ccc(-c3ccccc3)cc2)CCC(=O)N1)c1cccs1 11872441 NNPOFTHCBDVNFL-AFMDSPMNSA-N 432.589 5.264 0 50 IKAA CSc1ccc(NC(=O)[C@@H]2CC23CCN(Cc2cnc(-c4ccccc4)s2)CC3)cc1 12020866 CMCPJDYBTMBALF-QFIPXVFZSA-N 449.645 5.773 0 50 IKAA COc1cc(NC(=O)CC[C@H]2CCCN(Cc3ccc(SC)cc3)C2)cc(OC)c1 12199631 UYHSFJAANUQPPY-GOSISDBHSA-N 428.598 5.057 0 50 IKAA Cc1ccc(-n2nc(-c3ccc(Cl)c(Cl)c3)cc2-c2ccc(Cl)c(Cl)c2)cc1 13960738 MZGKBKVTRROPEY-UHFFFAOYSA-N 448.180 8.128 0 50 IKAA Cc1nn(-c2ccccc2)c2nc(C3CC3)cc(C(=O)Nc3ccc(C(F)(F)F)cc3)c12 13961477 UEOMDUUCSWPWHD-UHFFFAOYSA-N 436.437 5.877 0 50 IKAA Cc1ccc(C(=O)NC[C@@H](C)Oc2ccc(CN3CCC(c4ccccc4)CC3)cc2)s1 14983902 JFQVPPAAYOIONZ-HXUWFJFHSA-N 448.632 5.633 0 50 IKAA c1ccc(Sc2ccc(-c3nc(-c4ccc5c(c4)OCO5)[nH]c3-c3ccccc3)cc2)cc1 15685496 YALKMARFKQFICB-UHFFFAOYSA-N 448.547 7.291 0 50 IKAA COc1cc(/C=C2\N=C(c3cccc(C)c3)OC2=O)ccc1OC(=O)c1ccc(Cl)cc1 16193319 QYIVLHQNRWQVCZ-MOSHPQCFSA-N 447.874 5.221 0 50 IKAA CC(=O)Nc1ccccc1OCCCCCCCCCCOc1ccccc1NC(C)=O 25668812 HGXLTYCOHZVQJF-UHFFFAOYSA-N 440.584 6.182 0 50 IKAA COc1ccc(-c2cc3c(c(OC)c2)OCCN(Cc2cccn2-c2nccs2)C3)cc1 55041930 HUFCSXBMZGJLKO-UHFFFAOYSA-N 447.560 5.013 0 50 IKAA CCCCc1cc(C(=O)O)c(-c2ccc(C(C)(C)C)cc2C(C)(C)C)c(CCCC)c1O 71617581 SMFWANUMDLQMMQ-UHFFFAOYSA-N 438.652 8.038 0 50 IKAA C[C@H]1CC[C@@H]2[C@H](C)[C@@H]3[C@@H](C[C@@H]4[C@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@@H]5CC[C@]34C)OCN2C1 253594900 GRMUAQMHJKQVFL-JJTRHFOMSA-N 427.673 5.629 0 50 IKAA O=C(O)c1cccc([C@H]2CCCN(C(=O)OCC3c4ccccc4-c4ccccc43)C2)c1 1857781397 OIRMISLFVDQAFG-FQEVSTJZSA-N 427.500 5.513 0 50 IKAA COc1cc(Br)ccc1[C@@H]1CCCN1c1nc2cc(F)c(F)cc2s1 1875307978 XZNUFNXDMQJZJU-HNNXBMFYSA-N 425.298 5.687 0 50 IKAA COc1nc(C)cc(C)c1CN(C)C(=O)c1c(-c2cccc(Cl)c2Cl)noc1C 1875346898 OHXPBEUIMISTJE-UHFFFAOYSA-N 434.323 5.249 0 50 IKAA O=C(NCc1ccc(Cl)cc1)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 827035 IIQLWAMDPKMDKI-UHFFFAOYSA-N 436.846 5.060 0 50 IKAA Cc1cccc(C)c1NC(=O)C1(N(C=O)CCc2c(C)[nH]c3ccccc23)CCCCC1 1070608 TYTVKZYBFKMJHE-UHFFFAOYSA-N 431.580 5.436 0 50 IKAA CCOP(=O)(N[C@H](C(Cl)(Cl)Cl)P(=O)(OC(C)C)OC(C)C)OCC 1799796 OYVZKPAMGYEXNU-NSHDSACASA-N 448.648 5.497 0 50 IKAA CCCOC(=O)c1c(NC(=O)c2sc3ccccc3c2Cl)sc2c1CC[C@@H](C)C2 2069153 LLSUOSRAUWEGBM-GFCCVEGCSA-N 448.009 6.560 0 50 IKAA CC(C)c1ccc([C@@H](CC(=O)c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1 2277833 XPDCXXLHFKVSRA-XMMPIXPASA-N 426.965 6.251 0 50 IKAA CCOc1ccccc1-c1cc(C(=O)Nc2ccc(N(C)C(C)=O)cc2)c2ccccc2n1 2761594 NJTMJPLGKJNNSA-UHFFFAOYSA-N 439.515 5.536 0 50 IKAA Cc1ccc(-c2noc(CSc3nnc(-c4ccccc4)n3-c3cccc(C)c3)n2)cc1 2873057 GRVZLVWGUJQZJL-UHFFFAOYSA-N 439.544 5.893 0 50 IKAA O=C(Nc1cccc(-c2nc3cc(Cl)cc(Cl)c3o2)c1)c1ccc2c(c1)OCCO2 2979393 OIYHOBSOHCQQLJ-UHFFFAOYSA-N 441.270 5.825 0 50 IKAA O=C(COc1cc(Cl)c(Cl)cc1Cl)Nc1cc(Cl)c(Cl)cc1Cl 2989980 KZJXYNAPYYUVMS-UHFFFAOYSA-N 433.933 6.625 0 50 IKAA O=C(/C=C/c1ccccc1)Nc1nnc(SCC(=O)c2ccc3ccccc3c2)s1 2997954 QHWRRGJHMISWLG-JLHYYAGUSA-N 431.542 5.318 0 50 IKAA Cc1ccc(S(=O)(=O)N[C@H]2c3cccc4cccc(c34)[C@@H]2Sc2ccccn2)cc1 6244538 HUFOBPILAZTOQT-ZEQRLZLVSA-N 432.570 5.410 0 50 IKAA CC[C@@H](NC(=O)c1cc(-c2ccncc2)nc2ccc(Br)cc12)c1ccccc1 6390405 QPSZENBLYIPTGS-OAQYLSRUSA-N 446.348 5.940 0 50 IKAA COc1ccccc1NC(=O)c1c(NC(=O)C(C)(C)C)sc2c1CC[C@@H](C(C)(C)C)C2 9994997 ADUKXRHDHNQXJK-OAHLLOKOSA-N 442.625 6.145 0 50 IKAA COc1ccc(CN2CC[C@H](c3cccc(F)c3)Sc3ccccc32)c(OC)c1OC 11880517 PWWDCUCQYNUXRF-JOCHJYFZSA-N 439.552 6.095 0 50 IKAA O=C(NCc1ccccc1C(F)(F)F)[C@@H]1CC12CCN(CCCc1ccccc1)CC2 12039755 WLJQAUZVKGOEJA-QFIPXVFZSA-N 430.514 5.057 0 50 IKAA Cc1ccccc1CN1CCC(CN(Cc2cccnc2)C(=O)c2ccc(F)cc2F)CC1 12319831 QUDXVVLKPPWCMG-UHFFFAOYSA-N 449.545 5.223 0 50 IKAA Cc1ccccc1CN1CCC(CN(Cc2cccnc2)C(=O)CC2=CCCCC2)CC1 12387713 RQYDISGJMNZWJD-UHFFFAOYSA-N 431.624 5.521 0 50 IKAA Cc1ccc(Cl)cc1NC(=S)Nc1ccn(Cc2ccc(Cl)c(Cl)c2)n1 13330364 BHRODNIMPLTIKR-UHFFFAOYSA-N 425.772 6.009 0 50 IKAA COc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4cccs4)=NN32)cc1OC 13616629 ZLALZZBXLIGHRE-JTSKRJEESA-N 426.925 5.661 0 50 IKAA O=C(Nc1cc(Cl)cc(Cl)c1)c1ccsc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O 19633324 BHAVTUBUKOBJEL-KBPBESRZSA-N 441.336 5.137 0 50 IKAA COc1cc(OC)cc(C2=NN(C(=O)c3ccco3)[C@H](c3c(F)cccc3Cl)C2)c1 170615684 CGVCBLNETLAHLJ-IBGZPJMESA-N 428.847 5.081 0 50 IKAA CCC1(CC)C(=O)CC[C@@]2(C)C1=CC[C@@H]1[C@H]3CC[C@@H]([C@@H](C)CCCC(C)C)[C@]3(C)CC[C@H]12 257349407 NYYBWRGTXVHQCX-FUQPVBGRSA-N 440.756 9.013 0 50 IKAA O=C(O)CCN(Cc1ccc(F)c(F)c1)C(=O)OCC1c2ccccc2-c2ccccc21 725241031 SINYMQBEEALLEK-UHFFFAOYSA-N 437.442 5.191 0 50 IKAA COc1ccc(N2C(=O)CC[C@H](c3nc(C4CCCC4)no3)[C@@H]2c2ccccc2OC)cc1 904355781 ATSBEQBCDBLYAS-URXFXBBRSA-N 447.535 5.396 0 50 IKAA CN(c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1)S(=O)(=O)c1ccccc1 969768 NPRHSIFKIIGQSR-UHFFFAOYSA-N 435.332 5.071 0 50 IKAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1I 1231067 WFGFPNQJKQVXTD-UHFFFAOYSA-N 425.575 5.216 0 50 IKAA CC[C@H](Sc1nc(-c2ccccc2)cc(-c2ccccc2)n1)C(=O)Nc1cc(C)on1 2768428 RPLUZPPVQKSEJN-NRFANRHFSA-N 430.533 5.616 0 50 IKAA Cc1cc2cc(C(=O)N3CCC(CCC(=O)NCc4cccc(Cl)c4)CC3)ccc2o1 12003447 QDXNLOQWMHITKN-UHFFFAOYSA-N 438.955 5.343 0 50 IKAA CC1(C)Cc2c(sc3ncn4nc(COc5ccc6ccccc6c5)nc4c23)C(C)(C)N1 13645005 AGOIGHGKUQGNMS-UHFFFAOYSA-N 443.576 5.231 0 50 IKAA CC(=O)c1cccc(NC(=O)N2CCC[C@@H](C(=O)c3ccc4c5c(cccc35)CC4)C2)c1 14955145 UWEFOLKNPGCCED-OAQYLSRUSA-N 426.516 5.268 0 50 IKAA Clc1ccc(Oc2cccc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)c2)cc1 22591712 ACHZCMXOZSOIRC-UHFFFAOYSA-N 436.939 5.179 0 50 IKAA COc1ccc(-c2cs/c(=N\c3c(C)n(C)n(-c4ccccc4)c3=O)n2C(C)(C)C)cc1 100341624 IYYTWKGSJSXBJZ-LCUIJRPUSA-N 448.592 5.010 0 50 IKAA CC(=O)O[C@@H]1C[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@@]2(C)[C@@]1(Br)C(C)=O 257350294 WDDPCUNSIABLCD-QWVZJDGYSA-N 439.434 5.684 0 50 IKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@]4(C)CC[C@@H]32)C1 257357634 PDHBBLKLYCTOIR-LAMZFAHVSA-N 442.728 8.206 0 50 IKAA CC1(C)O[C@H]2C[C@H](NC(=O)c3c(Cl)cccc3Oc3ccc(F)c(Cl)c3)C[C@H]2O1 1875307965 XRYPKKPAYRMVDL-GNXZQULYSA-N 440.298 5.337 0 50 IKAA O=C(COc1ccccc1)Nc1sc2c(c1C(=O)Nc1cccc3ccccc13)CCC2 708347 PPVGCPGDXCNZQS-UHFFFAOYSA-N 442.540 5.660 0 50 IKAA O=C(Nc1cccc(Cl)c1N1CCOCC1)c1cccc2c(Br)cccc12 1065233 RLERZMKHPBAVSL-UHFFFAOYSA-N 445.744 5.345 0 50 IKAA CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccccc3Br)c2C(N)=O)C1 1217901 YQVFEEFBFDXPNT-LBPRGKRZSA-N 449.414 5.403 0 50 IKAA CC(C)(C)c1ccc(OCc2ccc(C(=O)N(C3CCCCC3)C3CCCCC3)cc2)cc1 2750373 XFHADERAWHNOJV-UHFFFAOYSA-N 447.663 7.671 0 50 IKAA COc1cc2c(cc1NC(=O)c1cccc(Cn3cc(Cl)cn3)c1)oc1ccccc12 2767691 GTJAWWRVPYUVHR-UHFFFAOYSA-N 431.879 5.745 0 50 IKAA CCOc1ccccc1-c1cc(C(=O)Nc2ccc(C(=O)OC)cc2)c2ccccc2n1 2868106 NYJBPVSIFUDVLM-UHFFFAOYSA-N 426.472 5.339 0 50 IKAA Cc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)c1ccc(C(C)(C)C)cc1 3002935 UEQDSQQTGBXORX-UHFFFAOYSA-N 443.572 6.228 0 50 IKAA O=C(CCC1CCN(Cc2nc3ccccc3[nH]2)CC1)N1CCC(Cc2ccccc2)CC1 15073265 HHXZYASAQGSLBQ-UHFFFAOYSA-N 444.623 5.036 0 50 IKAA COc1ccc(Br)cc1CN1CCCn2c3c(c4cc(C)ccc42)CCC[C@@H]31 16677759 AZPFDHDHNHCSMK-QFIPXVFZSA-N 439.397 6.004 0 50 IKAA FC(F)(F)c1ccc2sc(N3CCOC[C@H]3c3nc(-c4cccs4)no3)nc2c1 225813686 NEBAVBYZUOJWFI-LBPRGKRZSA-N 438.456 5.005 0 50 IKAA O=C(OC1CCCCC1)c1cccc(N2C(=O)[C@H]3C[C@@H](c4ccccc4)CC[C@H]3C2=O)c1 226408600 CMWQHGOOGSLUPK-IEXUWNMDSA-N 431.532 5.249 0 50 IKAA CC(=O)c1cccc(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@H]2[C@@H](c2ccccc2)N3)c1 248375017 AEJLDPWRBAZTBC-VAOGHPRRSA-N 436.555 6.438 0 50 IKAA O=C(O)CS[C@H](Nc1ncc(C(F)(F)F)cc1Cl)c1c(Cl)cccc1Cl 261495007 GHNDCKCIWPQYLB-AWEZNQCLSA-N 445.677 5.989 0 50 IKAA CC1(C)C(=O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@H]3[C@H]4OC[C@@]3(CCC4(C)C)CC[C@]21C 1848442257 XGDVSJLOTVQNKY-JXOSWMNJSA-N 440.712 7.446 0 50 IKAA Clc1ccc(Cl)c(-c2ccc(CNc3ccc(-c4ccc(Cl)s4)cn3)o2)c1 2325878184 HHXUIRYEUMIXOC-UHFFFAOYSA-N 435.763 7.642 0 50 IKAA CC(=O)c1ccc(NC(=S)NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1 650643 LRGAKUBJHHLLFS-UHFFFAOYSA-N 425.513 5.231 0 50 IKAA Cc1ccc(NC(=O)c2cc(NC(=O)c3ccccc3)cc(NC(=O)c3ccccc3)c2)cc1 1210332 VUJPEOINSAVHRQ-UHFFFAOYSA-N 449.510 5.752 0 50 IKAA CCOc1ccc(OCc2cccc(-c3nc4c5c(C)c(C)sc5ncn4n3)c2)cc1 2808715 FPVDIGQSMBSTKC-UHFFFAOYSA-N 430.533 5.601 0 50 IKAA Cc1c(Cl)cccc1NC(=S)NC(=O)c1cccc2c(Br)cccc12 2840241 LLPFRRLNPMZERP-UHFFFAOYSA-N 433.758 5.691 0 50 IKAA C[C@@H](NC(=O)C1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1)c1ccccc1 4575779 FFOWQDDRXBXZSY-JOCHJYFZSA-N 428.576 5.355 0 50 IKAA CCOc1ccc([C@@](O)(c2ccccc2OC)[C@@H](CN2CCCC2)c2ccccc2)cc1 4867461 ZDJGXDXVDUHJFM-XTEPFMGCSA-N 431.576 5.209 0 50 IKAA Cc1cccc(-c2nc3cc(C)ccc3cc2CN(C(=O)Cc2ccsc2)C2CC2)c1 12208932 GATRYIUWCRAEAL-UHFFFAOYSA-N 426.585 6.314 0 50 IKAA CSCc1ccc(C(=O)N2CCC[C@H](C(=O)c3ccc(Oc4ccccc4)cc3)C2)o1 12299950 OBQIWFVGZKKBGU-IBGZPJMESA-N 435.545 5.670 0 50 IKAA Clc1ccc(OCc2nc3ccccc3n2-c2cc(-c3ccccc3)n[nH]2)c(Cl)c1 12523652 GLWPIHRPZPWLDU-UHFFFAOYSA-N 435.314 6.301 0 50 IKAA COc1ccc(-c2csc(N3N=C(c4cccs4)C[C@@H]3c3ccc(F)cc3)n2)cc1 28064641 RZTWTNXOXGWEIM-OAQYLSRUSA-N 435.549 6.375 0 50 IKAA Cc1ccccc1-c1ncc(CN[C@@H]2CCCc3c2cnn3-c2cc(F)cc(F)c2)cn1 59367290 IPMRXXGDSYIMFI-HSZRJFAPSA-N 431.490 5.083 0 50 IKAA O=C(OCC1c2ccccc2-c2ccccc21)N1CCC[C@](Cc2ccccc2)(C(=O)O)C1 96308761 MPPGEVRAOIMFQJ-MUUNZHRXSA-N 441.527 5.345 0 50 IKAA COc1ccc(-c2n[nH]cc2C(=O)N[C@@H](c2nc3ccccc3n2C(C)C)C(C)C)cc1 252536679 JDGVKQZSXASLAY-JOCHJYFZSA-N 431.540 5.143 0 50 IKAA O=C1C[C@H](c2coc3ccccc3c2=O)c2c(ccc3c(=O)c(-c4ccccc4)coc23)O1 253413655 VIXXNXJRKPPERI-GOSISDBHSA-N 436.419 5.007 0 50 IKAA biogenic Cc1cccc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4F)nc3O2)n1 683754 WKEMMTMKQRJDEO-OAQYLSRUSA-N 431.496 5.177 0 50 IKAA Cc1cc(C(=O)CSc2nnc3sc4ccccc4n23)c(C)n1Cc1ccccc1 944631 JKBYGSINHGVHLV-UHFFFAOYSA-N 432.574 5.386 0 50 IKAA O=C(COc1ccc(C(=O)Nc2ccc(F)cc2)cc1)Nc1cc(Cl)cc(Cl)c1 955494 FRULVEFMYPMJJY-UHFFFAOYSA-N 433.266 5.402 0 50 IKAA O=C(Nc1ccccc1C(F)(F)F)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12 1068473 RZYGTDVPYGANNK-UHFFFAOYSA-N 432.352 5.605 0 50 IKAA COc1ccc(CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCCC4)cc1 2267046 BPDQNQNFIVURRN-UHFFFAOYSA-N 434.586 5.627 0 50 IKAA COc1c(Cl)cc(C(=O)NC(=S)Nc2ccc(N3CCCCC3)cc2)cc1Cl 2978924 USORWNJALXBZOW-UHFFFAOYSA-N 438.380 5.119 0 50 IKAA CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cc(C)oc3C)c2C(=O)NC2CC2)C1 6396886 KLCVFPSMJHPFGR-OAHLLOKOSA-N 428.598 5.644 0 50 IKAA Cc1ccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2ccc(Cl)cc2)cc1 8913970 QFANSAHOUVUNCO-BJKOFHAPSA-N 426.907 5.453 0 50 IKAA CCn1ccnc1CN(C)C(=O)c1ccc2oc(-c3ccc(C(F)(F)F)cc3)nc2c1 11819596 FBHVAPSPMOFWEF-UHFFFAOYSA-N 428.414 5.002 0 50 IKAA O=C(c1cc2ccccc2o1)N(CCN1CCCCC1)C[C@H]1CCCN(C2CCCC2)C1 11874620 YAUWEXCOWZTTHC-QFIPXVFZSA-N 437.628 5.016 0 50 IKAA COCc1nc2cc(C(F)(F)F)ccc2n1C1CCN(C(=O)CCC2CCCC2)CC1 12151173 HWZNVQYFCGRYHH-UHFFFAOYSA-N 437.506 5.335 0 50 IKAA O=C(COc1cc(Cl)ccc1Cl)Nc1nnc(CSc2ccccc2)s1 16293792 ANSATXZXHQJJCH-UHFFFAOYSA-N 426.350 5.155 0 50 IKAA C[C@@H](Oc1ccc2ccccc2c1)C(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 17096358 UCQKWHKGLZBODD-MRXNPFEDSA-N 429.347 5.263 0 50 IKAA CC1=C(C)C[C@@H](C(=O)Nc2scc(-c3ccccc3)c2C(=O)OC(C)C)[C@H](C(=O)O)C1 19634409 SYBUSEMDBTWOMT-QZTJIDSGSA-N 441.549 5.366 0 50 IKAA Fc1ccc(C2=NN3[C@H](c4cccc(F)c4)Oc4ccc(Br)cc4[C@H]3C2)cc1 100739792 WPDKSIHFDSWLRC-IRLDBZIGSA-N 441.275 5.970 0 50 IKAA Cn1c(-c2cncs2)nn(CN2CC3(CCCCCC3)[C@H]2c2ccccc2)c1=S 1875317586 DSDBOGYWBHEYNF-LJQANCHMSA-N 425.627 5.430 0 50 IKAA CCCCc1ccc(-n2c(SCC3(O)CCSCC3)nc3ccccc3c2=O)cc1 2325862154 LACIQUNNNLVRNC-UHFFFAOYSA-N 440.634 5.079 0 50 IKAA O=C(COC(=O)c1ccccc1C(=O)N(c1ccccc1)c1ccccc1)c1ccccc1 990578 WAPHTPIIQVGIHL-UHFFFAOYSA-N 435.479 5.705 0 50 IKAA O=C(Nc1ccc(F)c(Cl)c1)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1 2836326 CFJUSOBMSUEZDZ-UHFFFAOYSA-N 436.914 5.637 0 50 IKAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(NC(=O)c2cccs2)cc1 2849812 KZDGFNDXYASYJA-GFCCVEGCSA-N 435.332 5.713 0 50 IKAA O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)Nc1cc(C(F)(F)F)ccc1Cl 2884321 UJFQYSFQDRFQPG-UHFFFAOYSA-N 448.253 5.793 0 50 IKAA COc1cc(OC)c(CNc2cc(-c3ccccc3)ccc2OC)cc1Br 2894089 AYQMSDSZQYUFEF-UHFFFAOYSA-N 428.326 5.754 0 50 IKAA CCCCCCC(=O)OCC(COC(=O)CCCCCC)OC(=O)CCCCCC 4521897 PJHKBYALYHRYSK-UHFFFAOYSA-N 428.610 5.896 0 50 IKAA investigational O=C(C[C@@H](c1ccc(Br)cc1)[C@@H]1CCCCCCC1=O)c1ccc(Cl)cc1 4531611 BYDVZMZJQQWBQV-SFTDATJTSA-N 447.800 6.999 0 50 IKAA Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl 6459796 NTLIKIGETFMDQU-CQSZACIVSA-N 440.330 6.251 0 50 IKAA COc1ccc(NC(=O)CCC2CCN(Cc3c(F)cccc3Cl)CC2)c(OC)c1 11662639 JWNFHMIIBJUUNM-UHFFFAOYSA-N 434.939 5.127 0 50 IKAA CO[C@H]1[C@H](NC(=O)c2ccsc2)c2ccccc2C12CCN(Cc1ccc(C)cc1)CC2 14989358 CDUXAIODYBKRSB-RPBOFIJWSA-N 446.616 5.090 0 50 IKAA CCCN1CCC2(CC1)Oc1ccccc1[C@H]1CC(c3ccc(Br)cc3)=NN12 15224431 IWBUKYVEGJWBOC-OAQYLSRUSA-N 440.385 5.195 0 50 IKAA COc1cc(-c2nc(CN3CCC[C@@H](C(=O)CCc4ccccc4)C3)c(C)o2)ccc1F 20999681 PVHSBFJZJUPUFH-OAQYLSRUSA-N 436.527 5.212 0 50 IKAA c1[nH]nc(C2CCCCC2)c1CN(CC1CCN(C2CCCC2)CC1)C[C@@H]1CCCO1 23129406 ZWGXOFDWUQODCY-VWLOTQADSA-N 428.665 5.093 0 50 IKAA C[C@H](c1ccccc1)N1CCn2c(nc3cc(NC(=O)c4ccccc4Cl)ccc32)C1 55236367 JSWWRHWNAPTFLN-QGZVFWFLSA-N 430.939 5.519 0 50 IKAA CC(C)(C)OC(=O)N1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1 115024123 QCDWBPDXKWWGSM-UHFFFAOYSA-N 434.458 6.307 0 50 IKAA in-vitro C[C@H]1CCCC(=O)CCCC=Cc2cc(OCC(=O)c3ccccc3)cc(O)c2C(=O)O1 254375610 ALQNIJCGTCZRDM-SFHVURJKSA-N 436.504 5.136 0 50 IKAA biogenic O=C(Cc1ccc(-c2cccc(C(F)(F)F)c2)cc1)N1C(=O)OC[C@H]1Cc1ccccc1 261508000 ORXWACPIIIJMPF-JOCHJYFZSA-N 439.433 5.505 0 50 IKAA O=C1C[C@H](c2ccc(Br)cc2)c2cn(Cc3ccccc3)c3cccc(c23)N1 263586702 XAKNEDUJRKYDOB-LJQANCHMSA-N 431.333 5.926 0 50 IKAA biogenic Cc1cc2c(Cc3nc(COC(C)C)nn3-c3ccc4c(c3)CCO4)csc2s1 1875349442 XEJQXJKHSHGIHD-UHFFFAOYSA-N 425.579 5.303 0 50 IKAA C[C@@H](NC(=O)N[C@@](C)(Cc1ccccc1)c1ccccc1)c1ncc(-c2ccc(F)cc2)o1 1875353065 VRRUALMAQSSNPH-WINIVTDRSA-N 443.522 5.999 0 50 IKAA CSc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccccc2Cl)cc1 645875 DHPUDSWFBQWYLE-UHFFFAOYSA-N 432.954 5.115 0 50 IKAA COc1ccccc1Nc1nc(-c2cccc(N3C(=O)c4ccccc4C3=O)c2)cs1 705130 PIZCFXWPQMZWHG-UHFFFAOYSA-N 427.485 5.363 0 50 IKAA COc1ccc([C@H](CC(=O)c2ccc(Br)cc2)Sc2ccccc2N)cc1 754469 PDDPYGZSVSNIHL-QFIPXVFZSA-N 442.378 6.146 0 50 IKAA COc1ccc(CCNC(=O)c2cc(-c3cc(Cl)ccc3Cl)oc2C)cc1OC 1123126 MNLYLUHHQUAZPX-UHFFFAOYSA-N 434.319 5.552 0 50 IKAA CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cc5ccccc5o4)cc3)nc2c1 1174833 VIGHWVVLTHAMOF-UHFFFAOYSA-N 441.512 5.930 0 50 IKAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)Oc1ccc(Cl)cc1Cc1ccccc1 1752635 VTXWYRXCDLWJLA-UHFFFAOYSA-N 440.248 7.214 0 50 IKAA CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4C[C@H](C)C[C@@H](C)C4)cc3n2)s1 2788642 PYWYMKSEQVGVCS-CHWSQXEVSA-N 436.503 5.157 0 50 IKAA CCCCc1ccc(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)cc1 2853119 ZMKUKSBSKCKJQA-UHFFFAOYSA-N 436.577 5.172 0 50 IKAA Cc1cccc(N2CCN(C(=O)C3CCN(Cc4cccc5ccccc45)CC3)CC2)c1C 9246896 LOZDCTQZIXFLMT-UHFFFAOYSA-N 441.619 5.017 0 50 IKAA CSc1nnc2c(n1)O[C@H]([C@@H]1CC=C(C)C[C@H]1C)Nc1ccc(Br)cc1-2 9557723 JGMCBJMVRNZPQS-CJBNDPTMSA-N 433.375 5.146 0 50 IKAA CCCCSc1nnc2c(n1)O[C@@H](c1ccc(Br)o1)Nc1ccccc1-2 9601785 IYMFTQFMAVCNGF-INIZCTEOSA-N 433.331 5.289 0 50 IKAA COc1cccc(-c2ccccc2NC(=O)C2CCN(C[C@@H](C)c3ccccc3)CC2)c1 12111906 MDZNALBNZBIYQL-OAQYLSRUSA-N 428.576 5.816 0 50 IKAA Cc1ccc([C@@H](C)CCN2CCC[C@@H](c3nc(SCc4cccnc4)ncc3C)C2)o1 12152300 HHSDWTZYUSYUHQ-PGRDOPGGSA-N 436.625 5.747 0 50 IKAA COc1ccccc1-c1nc2cc3c(cc2cc1CNCc1cn2ccccc2n1)CCC3 12246065 LHVDDWIINPNFFD-UHFFFAOYSA-N 434.543 5.337 0 50 IKAA C[C@H](c1cccs1)N(C)C(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1 12373431 VMDXMXPXFNCVCP-LJQANCHMSA-N 435.593 5.020 0 50 IKAA COc1ccc(NC(=O)CC[C@@H]2CCCN(Cc3ccccc3C(F)(F)F)C2)c(C)c1 15065434 OPMFLCWEVKCZAK-SFHVURJKSA-N 434.502 5.653 0 50 IKAA COc1cccc(-c2nc(CN3CCC[C@H](c4nc5ccccc5o4)C3)c(C)o2)c1OC 19791114 KBELUSAKLZVQFF-KRWDZBQOSA-N 433.508 5.188 0 50 IKAA C[C@H](Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)N(C)c1ccccc1F 43068437 ADDQHLREJDZPMT-AWEZNQCLSA-N 440.858 5.843 0 50 IKAA in-vitro CC(C)(C)c1cc(-c2c(-c3ccccc3)cccc2-c2ccccc2)cc(C(C)(C)C)p1 71775216 SDXPBIVHPYDJQH-UHFFFAOYSA-N 436.579 9.863 0 50 IKAA CC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1 95593655 JXGIYKRRPGCLFV-JOCHJYFZSA-N 433.552 5.275 0 50 IKAA in-vitro Cc1c(Cl)c(C)c(Br)c(OCc2nc3ccccc3[nH]2)c1Br 1772491478 HTSVPINPHXAJQN-UHFFFAOYSA-N 444.554 5.937 0 50 IKAA CC(C)CC(C)(C)C(=O)N1CCC[C@@H](C2CN(c3nc(Cl)nc4c3C[C@H](C)CC4)C2)C1 1875337091 SUVIXINBJFJXGK-QZTJIDSGSA-N 447.067 5.002 0 50 IKAA C[C@@](Cc1ccccc1)(NS(=O)(=O)c1cc(F)ccc1C(F)(F)F)c1ccccc1 1875343486 KVNAIMHJLAMIPR-NRFANRHFSA-N 437.458 5.281 0 50 IKAA CC(C)C[C@@H](C(=O)N1CCOc2ccccc2[C@@H]1C(F)(F)F)c1ccc(Cl)cc1 2325817610 FYUXCHXPSLTJNL-UYAOXDASSA-N 425.878 5.994 0 50 IKAA CC[C@H](Sc1nnc2c3ccccc3n(CC)c2n1)C(=O)Nc1cccc2ccccc12 707252 VXJVVXGKRNKSQF-NRFANRHFSA-N 441.560 5.662 0 50 IKAA COc1ccccc1NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)N(c1ccccc1)c1ccccc1 754852 JZMVQZUBNVATRF-PKTZIBPZSA-N 426.516 5.581 0 50 IKAA O=C(Nc1cc(Cl)ccc1O)c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12 845047 HXKRUSRRNIZJEN-UHFFFAOYSA-N 438.818 5.088 0 50 IKAA Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCCC[C@@H]4c4cccnc4)c3n2)cc1 978065 DJZIRNQKTPTATA-OAQYLSRUSA-N 447.489 5.405 0 50 IKAA O=C(Nc1ncc(Cc2ccc(Cl)c(C(F)(F)F)c2)s1)c1cc2ccccc2o1 1052577 WTSDUECMYZGHCO-UHFFFAOYSA-N 436.842 6.405 0 50 IKAA COc1cc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(Br)c(OC)c1OC 1125676 CSBMAWDNRBDGKA-UHFFFAOYSA-N 442.309 5.394 0 50 IKAA Cn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1-c1ccccc1Cl 1131836 JODFFCYXKBRABB-UHFFFAOYSA-N 427.744 5.173 0 50 IKAA O=C(Nc1cc(Sc2ccccc2)cc(Sc2ccccc2)c1)c1cccc(F)c1 2176587 ATCFWMLQERWICN-UHFFFAOYSA-N 431.557 7.380 0 50 IKAA O=C(NC(=S)Nc1ccc2oc(-c3cc(Cl)ccc3Cl)nc2c1)c1cccs1 2225740 YHXCSDSOJGGSFF-UHFFFAOYSA-N 448.356 5.990 0 50 IKAA Cc1cccc2sc(NC(=O)c3ccn(COc4ccc(Cl)cc4Cl)n3)nc12 2795616 CWTWEHZPYURLRO-UHFFFAOYSA-N 433.320 5.397 0 50 IKAA CCCCOc1ccc(C(=O)Nc2cccc(-c3nc4cc(C)c(C)cc4o3)c2C)cc1 2984987 FLICVSLZOVFXRG-UHFFFAOYSA-N 428.532 6.851 0 50 IKAA O=C(NCCOc1cccc(Cl)c1Cl)[C@@H](Cc1ccc(O)cc1)c1ccccc1 2998093 OENNGZXLKAPQTB-IBGZPJMESA-N 430.331 5.221 0 50 IKAA CC[C@H](Sc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(OC)cc1)C(=O)OC 3658756 XVFUXASHPCAHOF-FQEVSTJZSA-N 433.533 5.140 0 50 IKAA Cc1ccccc1[C@@H]1CCCN(C(=O)c2cn(C(c3ccccc3)c3ccccc3)nn2)C1 12228808 YLPILVUSTREZFH-XMMPIXPASA-N 436.559 5.244 0 50 IKAA O=C(CCc1ccccc1Cl)N1CCC(CO)(Cc2cccc(C(F)(F)F)c2)CC1 12702361 VIXJLDKLURCFOG-UHFFFAOYSA-N 439.905 5.135 0 50 IKAA COc1cccc(-c2nc(CN3CCC(Sc4cccc(C)c4)CC3)c(C)o2)c1OC 20539695 CEAQJXQCGOGBRZ-UHFFFAOYSA-N 438.593 5.732 0 50 IKAA COc1ccccc1NC(=O)Nc1ccc(Nc2nc(C)cc(N3CCCCC3)n2)cc1 72437737 HPXBORNJUPCWRK-UHFFFAOYSA-N 432.528 5.172 0 50 IKAA O=C1CCSc2ccc(C(=O)Nc3ccc4[nH]c(-c5cccc(F)c5)nc4c3)cc2N1 195668543 XWVUUSHHTYQXAF-UHFFFAOYSA-N 432.480 5.056 0 50 IKAA CN(Cc1cccc(-c2ccccc2)c1)C(=O)Oc1cccc(-c2ccc(C(N)=O)cc2)c1 198962505 QKMMESWNJMOPIF-UHFFFAOYSA-N 436.511 5.750 0 50 IKAA in-vitro CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@](=O)(c1ccc(N(C)C)cc1)[C@@H](O)c1ccc(F)cc1 245328159 SMNNPRYAEDCRGM-HMGIVTTKSA-N 447.531 5.964 0 50 IKAA C[C@H](CC(=O)N1C[C@H](O)C[C@H]1c1ccc(C(F)(F)F)cc1)c1ccccc1C(F)(F)F 252477516 POIVXTZYQARGFW-NRXGSXMXSA-N 445.403 5.552 0 50 IKAA CC1=C(CCN2CCC(c3nnc(SC[C@@H]4CCCO4)n3C)CC2)C(C)(C)CCC1 299769734 RPYKQYZNUQTSIR-FQEVSTJZSA-N 432.678 5.182 0 50 IKAA Cc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)c3cc4ccccc4o3)nc2s1 1061519 GBDLRKKRQVTPQZ-UHFFFAOYSA-N 436.514 5.129 0 50 IKAA Cc1cc(Br)ccc1N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 1139121 CGPWKFRCBCMKST-BBITVKMKSA-N 444.328 5.154 0 50 IKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C)c2)c2cccc(Cl)c2C)cc1 1219283 IESRNFNSVNXDOT-UHFFFAOYSA-N 442.968 5.099 0 50 IKAA COc1cc(/C=C/C(=O)Nc2cccc(Br)c2)ccc1OCc1ccccc1 1776765 HVSCDUCNKHKEST-ACCUITESSA-N 438.321 5.689 0 50 IKAA CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)c1ccccc1F 1934954 ZZGJIOJXONOKDE-UHFFFAOYSA-N 448.313 5.746 0 50 IKAA O=C(N[C@@H](Nc1cccc2cccnc12)C(Cl)(Cl)Cl)c1cccc2ccccc12 2068945 BOFICNLTMCAEDY-OAQYLSRUSA-N 444.749 5.926 0 50 IKAA C[C@H]1C[C@H](Nc2ccccc2)c2ccccc2N1C(=O)c1sc2ccccc2c1Cl 2266596 PHAHQWZBQIQTRX-JXFKEZNVSA-N 432.976 7.147 0 50 IKAA O=C(CCSCCSCCC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 2510370 AZZZRRQHGYQTAF-UHFFFAOYSA-N 427.418 6.306 0 50 IKAA CCOc1cc(C)ccc1OCc1nnc(SCc2ccc(F)cc2)n1-c1ccccc1 2862351 KLVSRVGSNBZQKV-UHFFFAOYSA-N 449.551 5.985 0 50 IKAA O=C(Nc1ccc(NC(=O)c2cc(Cl)ccc2Cl)cc1)c1cc2ccccc2o1 2883262 NFIFZGKQTKSKSL-UHFFFAOYSA-N 425.271 6.244 0 50 IKAA CCCOC(=O)c1cc(-c2cc(C(=O)OCCC)c3ccccc3n2)nc2ccccc12 3121911 WRCNLWQQTJPQAS-UHFFFAOYSA-N 428.488 5.584 0 50 IKAA COc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)CCCc2cccs2)cc1C 11716318 XQQJQMNNKGKVIH-HHHXNRCGSA-N 444.600 6.043 0 50 IKAA Cc1cc2c(c(-c3ccc4nc(C)ccc4c3)c1)O[C@@H](CNC(=O)[C@@H]1CCOC(C)(C)C1)C2 11913297 UIELHFRKHGVJDI-FYYLOGMGSA-N 444.575 5.144 0 50 IKAA CSc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2sc(C)nc2C)cc1 12075573 GXXFJHJMAQHIQS-QFIPXVFZSA-N 433.602 5.751 0 50 IKAA O=C(c1ccc(Oc2ccccc2)cc1)[C@@H]1CCCN(C(=O)Nc2ccc3c(c2)OCO3)C1 12432566 VPWZURGZKJLXAN-LJQANCHMSA-N 444.487 5.334 0 50 IKAA CCCc1ccc(-c2c(C)sc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)O)c2C(=O)OC)cc1 19634481 XVCLRGCYQFMTNA-MSOLQXFVSA-N 441.549 5.068 0 50 IKAA CCn1nc(C)c(CN(Cc2cccnc2)CC2CCN(Cc3ccccc3C)CC2)c1C 55242549 HLTGPZYGCXKWPE-UHFFFAOYSA-N 445.655 5.138 0 50 IKAA CCCC[Sn](CCCC)(CCCC)Oc1cccc2cccnc12 169807942 DJKDNXSBSRRGIU-UHFFFAOYSA-M 434.212 6.959 0 50 IKAA O=S1(=O)[C@H](c2ccccc2)[C@H](N2CCCC2)[C@@]12CC1c3ccccc3C2c2ccccc21 216558782 HKJGZFOWOOIWTJ-LWSABFSZSA-N 441.596 5.040 0 50 IKAA CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@]2(C)[C@@H](OC(=O)c4ccccc4)CC[C@H]32)C1 247649447 MCVIVMYFDOKJSH-QIXICHIMSA-N 438.608 6.186 0 50 IKAA CC(=O)O[C@@H]1C(=O)[C@@H]2[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@]3(C)CC[C@@H]2[C@@]2(C)CCCC[C@H]12 257350234 VTTIIPCPXXZOKN-VRXMUVGSSA-N 444.700 7.218 0 50 IKAA O=C(NC[C@@H](c1ccc(Cl)cc1)N1CCCCC1)c1cc(-c2ccc(F)cc2)on1 1775975247 GEHFVOGUNCKKJM-NRFANRHFSA-N 427.907 5.091 0 50 IKAA COC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1ccc(OC)c(OC)c1 663001 JMDWWKYTEIVTGG-UHFFFAOYSA-N 431.897 5.125 0 50 IKAA COc1cc(OC)cc(C(=O)c2ccc(C(=O)Nc3cc(C(C)C)c(O)cc3C)cc2)c1 720474 QWQFUQWGJUCFTC-UHFFFAOYSA-N 433.504 5.325 0 50 IKAA biogenic,in-vitro Cc1cc(I)ccc1NC(=O)CSCc1ccccc1Cl 1145340 XZMCXLIKMAHRDK-UHFFFAOYSA-N 431.726 5.125 0 50 IKAA CC[C@@H](Oc1ccc2c(=O)c(Oc3cccc(C)c3)coc2c1)C(=O)OCc1ccccc1 1769983 TUUIRWKBFZAYAW-HSZRJFAPSA-N 444.483 5.795 0 50 IKAA Cc1ccc(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccc(F)cc4)nc23)cc1C 2811402 RVCKUEBYAAXIAI-UHFFFAOYSA-N 428.389 5.423 0 50 IKAA O=C(Nc1ccc(Cl)c(Cl)c1)OCCOc1ccc(Cl)cc1Br 2893395 FEWDSQZHEWSSKE-UHFFFAOYSA-N 439.520 6.037 0 50 IKAA CCCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(O[C@@H](C)CC)cc2)c1 4916169 ZWKNDXQBGWKLKL-INIZCTEOSA-N 427.570 5.119 0 50 IKAA CCOc1ccccc1[C@@H]1c2[nH]c3ccccc3c2CCN1C(=O)c1cc(C2CC2)on1 11763299 JTAPTQFCENYWQU-RUZDIDTESA-N 427.504 5.220 0 50 IKAA Cn1cc(CN2CCC(OCc3ccccn3)CC2)c(-c2ccc(C3CCCCC3)cc2)n1 12195531 MXFIHLIXUBXAQX-UHFFFAOYSA-N 444.623 5.711 0 50 IKAA COc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(F)cc4)=NN32)cc1OC 13382003 IPMDGAWFOPGSPG-RDPSFJRHSA-N 438.886 5.739 0 50 IKAA O=C(c1ccc(Cl)cc1OC1CCN(CCCC(F)(F)F)CC1)N1CCCCC1 15063008 CERZFIBWVIHAJQ-UHFFFAOYSA-N 432.914 5.152 0 50 IKAA FC(F)(F)c1cccc(Cc2noc(CN3CCCC[C@@H]3CCc3ccccn3)n2)c1 15064453 FYGPCVMMIZSISI-HXUWFJFHSA-N 430.474 5.062 0 50 IKAA O=c1oc2ccc(Br)cc2cc1-c1csc(Nc2ccccc2Cl)n1 15856881 CYCQMXIJFMCIFX-UHFFFAOYSA-N 433.714 6.076 0 50 IKAA Clc1cccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4cccs4)=NN32)c1 19893590 CEPQOTUQUFOCSG-YLJYHZDGSA-N 435.763 6.951 0 50 IKAA O=c1c(Cl)c(N2CCCC[C@@H]2c2ccccc2)cnn1-c1ccc(C(F)(F)F)cn1 252569073 VWXSIACNOQOXEB-MRXNPFEDSA-N 434.849 5.031 0 50 IKAA Cc1ccccc1O[C@@H]1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1ccc2c(c1)OCO2 720506 QWWVMSACURUBBB-YADHBBJMSA-N 441.405 5.278 0 50 IKAA C[C@@H](NC(=O)CSc1nnc(-c2cccc(F)c2)n1-c1ccccc1)c1ccccc1 827399 UFSBIIOGOZABJG-QGZVFWFLSA-N 432.524 5.043 0 50 IKAA COc1ccc2nc(NC(=O)c3cc4ccccc4c(Br)c3OC)sc2c1 1066004 NRZBRLDBCRRAJH-UHFFFAOYSA-N 443.322 5.482 0 50 IKAA Cc1ccc(S(=O)(=O)Nc2ccccc2CNc2ccccc2Br)cc1 1125884 SUZKVWYFHNXGJJ-UHFFFAOYSA-N 431.355 5.170 0 50 IKAA Cc1ccccc1[C@H]1Oc2ccc(Cl)cc2C2=C1[C@@H](c1ccccc1F)N1N=CNC1=N2 2542268 WNISQGAYTJXXDB-DNQXCXABSA-N 444.897 5.592 0 50 IKAA CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3ccc(C)c(Cl)c3)n2C)cc1 2835250 NRTDMDVWCDCPLI-HNNXBMFYSA-N 444.988 5.210 0 50 IKAA CCCC(=O)Nc1cccc(NC(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)c1 2859658 QQUKXCACBINDNI-UHFFFAOYSA-N 426.472 5.451 0 50 IKAA O=C(CCCOc1ccc(Cl)cc1Cl)Nc1cccc(NC(=O)c2cccs2)c1 2868262 XZQHKCQIKBESNP-UHFFFAOYSA-N 449.359 6.105 0 50 IKAA FC(F)(F)c1ccccc1NC(=S)Nc1ccn(Cc2ccc(Cl)cc2Cl)n1 13329387 UUZHGZDHMNGRRU-UHFFFAOYSA-N 445.297 6.066 0 50 IKAA CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)Nc1cccc2ccccc12 15837137 YECANEYBTSHONY-UHFFFAOYSA-N 435.524 5.118 0 50 IKAA Cc1occc1-c1nnc(SCC(=O)Nc2nc(-c3ccccc3)cs2)n1C(C)C 19630270 QUARUUNJINFRSZ-UHFFFAOYSA-N 439.566 5.282 0 50 IKAA CC1(C)SC(=S)N(Nc2ccccc2)[C@H]1N(O)C(=O)Nc1ccc2ccccc2c1 22203725 FLHUVOWPNWXTMU-IBGZPJMESA-N 438.578 5.528 0 50 IKAA COc1cccc2c1O[C@H](c1ccccc1Cl)N1N=C(c3ccc(Cl)cc3)C[C@H]21 25581480 FQJQRHZXOKZFGR-NFBKMPQASA-N 425.315 6.244 0 50 IKAA C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F 219669733 DFBDRVGWBHBJNR-BBNFHIFMSA-N 442.481 5.628 0 50 IKAA in-vitro Cc1ccc(C(=O)[C@]2(C)[C@@H]3c4c(ccc5ccccc45)OC(=O)[C@]32C(=O)c2ccco2)cc1 230032028 IZLCZMCKMFJVOT-MXSCXNJPSA-N 436.463 5.516 0 50 IKAA CC[C@H](C)Cc1c(C)sc2nc(CN(Cc3cccs3)C[C@H]3CCCO3)nc(O)c12 240412887 FONVBWNPBIDONO-DOTOQJQBSA-N 445.654 5.537 0 50 IKAA CCOc1ccccc1C(=O)N1CCC(N[C@@H](C)CC(C)(C)c2c[nH]c3ccccc23)CC1 253416050 SAHUJVWGHCKPRP-FQEVSTJZSA-N 447.623 5.517 0 50 IKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(C)C)CC[C@]4(C)[C@@H]3CC[C@@]12C 256547574 CZSGREWSSMQULY-JPEARLLBSA-N 428.745 8.821 0 50 IKAA CSc1ccc([C@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4CC(C)C)cc1 888089287 SOJUAIPDKFNJFM-HSZRJFAPSA-N 445.588 5.869 0 50 IKAA CC(=O)OC1=CC2=CC[C@@H]3[C@H](CC[C@]4(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]34)[C@@]2(C)CC1 1772491733 DGCXQKBLGRZRTK-UGUKOEGXSA-N 426.685 8.085 0 50 IKAA Cc1cccc(Cl)c1NC(=O)[C@H](C)n1nc(Cc2ccccc2)c2ccccc2c1=O 1848442355 FBZRDMWWXRHTCN-KRWDZBQOSA-N 431.923 5.149 0 50 IKAA CCC[C@@H](N[C@H]1CCN(Cc2ccc(OC)cc2)C1=O)c1ccc(Oc2ccccc2)cc1 2325822244 LREAVCFDCKLAPY-SXOMAYOGSA-N 444.575 5.719 0 50 IKAA Cc1ccc(-c2cc(-c3nc(-c4cccc(COc5cccc(F)c5)c4)no3)n[nH]2)cc1C 2325873559 LIRQOINCWPPMNO-UHFFFAOYSA-N 440.478 6.129 0 50 IKAA COc1cc(C(=O)N2c3ccccc3[C@@](C)(c3ccccc3)CC2(C)C)cc(OC)c1OC 852629 ALHVUADEUYNWHD-MUUNZHRXSA-N 445.559 5.848 0 50 IKAA Cc1nc(NC(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)ccc1Br 1070475 LZDQKGBRYFXSLM-UHFFFAOYSA-N 435.277 5.178 0 50 IKAA COc1ccc(NC(=O)c2ccccc2NC(=O)CSc2ccc(Cl)cc2)cc1 1109310 XYHKGPIVBRCZEV-UHFFFAOYSA-N 426.925 5.332 0 50 IKAA C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1ccc(OCc2ccccc2)cc1 1116042 QHMZMKSQAZVDDY-INIZCTEOSA-N 426.310 5.434 0 50 IKAA Cc1ccc(-n2nc3ccc(NC(=O)c4ccccc4Br)cc3n2)cc1Cl 1185929 RATAPIOJBPLLQX-UHFFFAOYSA-N 441.716 5.397 0 50 IKAA O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1c1ccccc1-c1ccccc1 1191202 OEPPHIJRYCFPFY-PAIGMYNKSA-N 427.503 5.750 0 50 IKAA O=C(CSc1ncnc2scc(-c3ccc(Cl)cc3)c12)Nc1ccccc1F 1911879 YBTHUIJDRSQJTB-UHFFFAOYSA-N 429.929 5.882 0 50 IKAA O=C(Nc1ccccc1)c1ccc(Nc2nnc(-c3ccc(O)cc3)c3ccccc23)cc1 2341804 UPKNGUQNXSMHBE-UHFFFAOYSA-N 432.483 5.998 0 50 IKAA in-vitro O[C@H](c1ccc2c(c1)CN(C1CCSCC1)CCO2)C(c1ccccc1)c1ccccc1 12135169 IQLCDMLCKVKFMB-MUUNZHRXSA-N 445.628 5.642 0 50 IKAA O=C(c1cc2ncccn2n1)N(Cc1cccc(OCc2ccc(F)cc2)c1)C1CCCC1 12245815 ABFNSUANUAKVDH-UHFFFAOYSA-N 444.510 5.032 0 50 IKAA COc1ccc(OC2CCN(C3CCCC3)CC2)c(C(=O)N[C@@H](C)c2cccs2)c1 12750944 BQCHIFMDHADMQR-KRWDZBQOSA-N 428.598 5.034 0 50 IKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC(=O)[C@H]3[C@H]2CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]32)C1 13298703 PMBSWZWCNKVWLV-RDADVLQYSA-N 442.684 7.139 0 50 IKAA CCC(=O)Nc1ccc2nc(S[C@H](C)C(=O)Nc3c(C)cc(C)cc3C)sc2c1 13895248 LZIJLAUPWZDQGY-OAHLLOKOSA-N 427.595 5.689 0 50 IKAA Clc1cc(Cl)c2c(c1)[C@H]1CC(c3ccc4ccccc4c3)=NN1C1(CCCCC1)O2 15227260 CCOYJWMHPDOPRE-HSZRJFAPSA-N 437.370 7.351 0 50 IKAA CC1=C(C)C[C@H](C(=O)Nc2nc(-c3ccc(Cl)cc3Cl)c(C)s2)[C@@H](C(=O)O)C1 17103192 QFHYKUBNONTNAA-GJZGRUSLSA-N 439.364 5.811 0 50 IKAA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CCCC(=O)O)c2C(=O)Nc2ccccc2)C1 19636880 DKGUPNDEQXQHLE-OAHLLOKOSA-N 442.581 5.345 0 50 IKAA CC1=CC[C@H]2C(=O)N(c3ccc(C(=O)Nc4cccc(Cl)c4Cl)cc3)C(=O)[C@@H]2C1 100825897 MABFDTJNUOTLLK-HZPDHXFCSA-N 429.303 5.091 0 50 IKAA C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C1 116907270 VRQXRVAKPDCRCI-ZNMIVQPWSA-N 440.469 5.044 0 50 IKAA in-vitro C[Si](C)(c1ccccc1)c1cc(Cl)c([Si](C)(C)c2ccccc2)c(Cl)c1Cl 169816965 FLHYPUBIXLTICW-UHFFFAOYSA-N 449.957 5.292 0 50 IKAA Cc1ccc(N2C(=O)CC[C@@H](c3nc(Cc4cccnc4)no3)[C@@H]2c2cccs2)cc1 328590499 QSXGHVAJSHVUSP-AUSIDOKSSA-N 430.533 5.077 0 50 IKAA Brc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2ccccc12 575449147 JLGXRQBMJFAZRY-UHFFFAOYSA-N 438.328 6.788 0 50 IKAA Cc1cc2oc(C(=O)NCc3ccc(OCc4ccccc4F)cc3)cc(=O)c2cc1C 1775965290 ZDTNBYICNBXZBC-UHFFFAOYSA-N 431.463 5.058 0 50 IKAA Cc1cc(Oc2ccc(-c3nnc(NC(=O)c4cccs4)s3)cc2)ccc1Cl 2050025207 ZRJBHEZHVHSYIW-UHFFFAOYSA-N 427.938 6.273 0 50 IKAA CCOc1cc(C(=O)Oc2ccc(C(=O)Nc3ccccc3)cc2)cc(OCC)c1OCC 959510 SODXYHBXLNJMMH-UHFFFAOYSA-N 449.503 5.354 0 50 IKAA COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2cc(Cl)ccc2Cl)cc1 1176330 SWZAVYMWDDWJAV-UHFFFAOYSA-N 438.314 6.107 0 50 IKAA CCCCCCc1cc2c(=O)c(Oc3cc(C)cc(C)c3)c(C(F)(F)F)oc2cc1O 1748250 XRNWJVBHARAEHW-UHFFFAOYSA-N 434.454 7.049 0 50 IKAA CC(C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccccc4F)c3)nc2c1 2144430 WEHYNJSYENDANQ-UHFFFAOYSA-N 433.508 5.884 0 50 IKAA COc1ccc(N(Cc2ccccc2)C(=O)c2ccccc2-c2ccccc2C(=O)O)cc1 2226808 IPPMRPCPBBNEDL-UHFFFAOYSA-N 437.495 5.907 0 50 IKAA CCC(=O)Nc1sc2c(c1C(=O)Nc1ccccc1C(=O)OC)CC[C@H](C(C)(C)C)C2 2991095 NFOXADPQQHCULZ-AWEZNQCLSA-N 442.581 5.287 0 50 IKAA COc1cc2c(cc1NC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl)oc1ccccc12 3642268 RKUHDCAHEIHMID-GFCCVEGCSA-N 430.287 6.307 0 50 IKAA aggregator CC1CCN(c2nc3ccccc3nc2SCC(=O)Nc2ccccc2C(C)C)CC1 8590560 SUTITXUAHFNHMU-UHFFFAOYSA-N 434.609 5.720 0 50 IKAA Cc1ccc2nc(NC(=O)CSc3nccn3Cc3ccc(Cl)cc3)sc2c1 8609579 PIEKUYSLHYMTGK-UHFFFAOYSA-N 428.970 5.234 0 50 IKAA CCC(=O)N(CC[C@]1(c2ccc(OC)cc2)CCOC(C)(C)C1)Cc1ccc(Cl)cc1 10013445 DQRBGILQVIZDQS-SANMLTNESA-N 444.015 6.004 0 50 IKAA C[C@@H](CNC(=O)C1CCCCC1)Oc1ccc(CN(C)Cc2ccc3ncccc3c2)cc1 11785729 XAWDTTLOAVKUHF-NRFANRHFSA-N 445.607 5.331 0 50 IKAA Cc1cccc(CCCn2ccc(-c3sc(NCc4ccc5c(c4)CCO5)nc3C)n2)n1 12035211 YDAKDWKSEYWIQR-UHFFFAOYSA-N 445.592 5.198 0 50 IKAA Cc1ccc(C(=O)N2CCC(C(=O)Nc3cccc(-c4cccc(Cl)c4)c3)CC2)s1 12203250 UMWBXOQQBMSNOO-UHFFFAOYSA-N 438.980 5.868 0 50 IKAA CCCCc1nc(CN2CCC(C(=O)Nc3ccccc3-c3cccc(OC)c3)CC2)c[nH]1 12300410 GKFWGSHQEFZTLC-UHFFFAOYSA-N 446.595 5.279 0 50 IKAA COc1cccc([C@@H]2CCCCN2Cc2nc(Cc3cccc(C(F)(F)F)c3)no2)c1 12465572 WWPHNDFOQLLFME-FQEVSTJZSA-N 431.458 5.415 0 50 IKAA CCn1cc(CN2CCC(C(=O)Nc3ccc(-c4cc5ccccc5[nH]4)cc3)CC2)c(C)n1 12469051 VKTFKMGVNVNUGY-UHFFFAOYSA-N 441.579 5.210 0 50 IKAA O=C(c1ccc2nc(C3CCCCC3)oc2c1)N1CCC[C@@H](c2nc3ccccc3o2)C1 12707148 WNWSDSDBXZZIMM-LJQANCHMSA-N 429.520 6.037 0 50 IKAA CC(=O)OC1=CCC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]2CC[C@@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]32)C1 257348336 DOZKIOWESDDEID-AYYAMZDSSA-N 442.728 8.555 0 50 IKAA C[C@H](NC(=O)c1cnc(OCc2ccccc2)cn1)c1ccc(C(F)(F)F)c(Cl)c1 1875330233 TYMOEGARVWRYGR-ZDUSSCGKSA-N 435.833 5.219 0 50 IKAA O=S(=O)(c1ccccc1C(F)(F)F)N(CCCC1CCCC1)Cc1ccccc1 1875342900 MGMKUDQFTMFYAE-UHFFFAOYSA-N 425.516 5.867 0 50 IKAA O=C(O)c1ccc(S(=O)(=O)Nc2cccc(Sc3ccc(Cl)cc3)c2)s1 1875343508 LJFLLRYRLLYBMX-UHFFFAOYSA-N 425.940 5.052 0 50 IKAA C[C@H]1CCCN(C(=O)c2cc3nc(-c4ccc(Cl)s4)cc(C(F)(F)F)n3n2)C1 653894 WOOSKXYHLHKKJA-JTQLQIEISA-N 428.867 5.002 0 50 IKAA O=C(Nc1ccc(I)cc1F)C(c1ccccc1)c1ccccc1 1069134 GBDHLSDLRSXDON-UHFFFAOYSA-N 431.248 5.201 0 50 IKAA COc1ccccc1NC(=O)CSc1nc(-c2ccc(C)cc2)nc2c1COC(C)(C)C2 1076467 FLSKMNNUICIDGS-UHFFFAOYSA-N 449.576 5.043 0 50 IKAA Cc1coc(C)c1C(=O)C[C@@]1(O)C(=O)N(Cc2cccc3ccccc23)c2ccccc21 1079196 WKGAZQMEDQZBFK-MHZLTWQESA-N 425.484 5.057 0 50 IKAA CSc1nnc2c(n1)O[C@H](c1c(C)cc(C)cc1C)Nc1ccc(Br)cc1-2 1160533 GHYQUAZGBXGJJG-GOSISDBHSA-N 443.370 5.451 0 50 IKAA O=c1c2ccccc2nc(-c2ccc(Br)cc2)n1CCOc1ccccc1F 1167660 DOCCXQGMTKMQOX-UHFFFAOYSA-N 439.284 5.044 0 50 IKAA Cc1cc2nn(-c3ccc(Cl)cc3)nc2cc1NC(=O)c1ccccc1Br 1168149 IXBPRMJJMBUYKM-UHFFFAOYSA-N 441.716 5.397 0 50 IKAA CC(C)(C)OC(=O)N[C@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O 1576317 DODHIGHXRDNRPP-GOSISDBHSA-N 440.323 5.093 0 50 IKAA in-vitro CCOc1c(Cl)cc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Cl 2165191 WGNPSBOGKNDCJS-DHDCSXOGSA-N 428.724 6.286 0 50 IKAA CCSc1nnc(NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)s1 2736512 OIXFNNHNFNMAPS-UHFFFAOYSA-N 426.954 5.771 0 50 IKAA O=C(Cn1ccc2ccc(Cl)cc2c1=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 4542439 IVRCOVBKVQPGMT-UHFFFAOYSA-N 448.750 5.331 0 50 IKAA O=C(CSc1nc(-c2ccc(Cl)cc2Cl)n[nH]1)Nc1cccc(Cl)c1Cl 6974291 CPLVBZKRRQDHIR-UHFFFAOYSA-N 448.162 5.816 0 50 IKAA CCOC(=O)c1c(NC(=O)CCCC(=O)O)sc2c1CCCCCCCCCCC2 8455454 TYZZTAXXEWCQFE-UHFFFAOYSA-N 437.602 5.728 0 50 IKAA COc1cccc(CNc2nc(C)c(-c3ccn(Cc4ccc(F)cc4)n3)s2)c1OC 11841025 LTJVQSDRPSLKPT-UHFFFAOYSA-N 438.528 5.132 0 50 IKAA Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(-c2cn3cccc(C)c3n2)cc1 12292899 PTCNDXKWENBYIM-UHFFFAOYSA-N 442.906 6.179 0 50 IKAA Cc1ccc(C(=O)OCCN(CC23CC4CC(CC(C4)C2)C3)C(=O)c2ccc(C)cc2)cc1 12447596 MIDZZLUKJRTWIJ-UHFFFAOYSA-N 445.603 5.819 0 50 IKAA Cc1cccc(C(=O)NCc2nc(-c3ccc(NC(=O)Cc4ccccc4)cc3)oc2C)c1 14883535 ZSJHCVQEAWRNHI-UHFFFAOYSA-N 439.515 5.070 0 50 IKAA CC(C)(C)OC(=O)NC[C@H]1CC[C@H](C(=O)N2CC=C(c3c[nH]c4ccccc34)CC2)CC1 238882066 CGYUBYWOEBZTLZ-KESTWPANSA-N 437.584 5.115 0 50 IKAA biogenic CC(=O)O[C@@H]1CCC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](CC[C@@H]4[C@H](C)CCCC(C)C)[C@@H]3CC[C@@H]12 257349627 PKUJASLHJROUFW-YKHKVERZSA-N 430.717 8.039 0 50 IKAA O=C(C[C@H]1CCOc2ccccc21)Nc1cccc(-c2noc(-c3conc3C3CC3)n2)c1 1875359230 YSKWYLIAPFABTD-MRXNPFEDSA-N 442.475 5.164 0 50 IKAA Cc1cc(-c2ccc(NC(=O)c3cccs3)c(C)c2)ccc1NC(=O)c1cccs1 668136 BVZRJRKWOQPGII-UHFFFAOYSA-N 432.570 6.598 0 50 IKAA O=C(COc1ccc(C(=O)Nc2ccccc2Cl)cc1)Nc1cc(Cl)cc(Cl)c1 955497 MRFOZYGJPXIKOD-UHFFFAOYSA-N 449.721 5.917 0 50 IKAA COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc(CSc3ccc(C)cc3)cc2)c1 1061910 OXAJWBFQXYTRMA-UHFFFAOYSA-N 449.528 5.113 0 50 IKAA CCc1ccccc1N(CC(=O)Nc1ccc(C)c(Cl)c1)S(=O)(=O)c1ccccc1 1171304 BWRBLJAYLWEOKR-UHFFFAOYSA-N 442.968 5.045 0 50 IKAA CC(=O)Nc1ccc(-c2nc(-c3ccc(Br)cc3)c(-c3ccccc3)[nH]2)cc1 1187398 OPDGOSXGVNBMQL-UHFFFAOYSA-N 432.321 6.132 0 50 IKAA O=C(Nc1cc(Cl)ccc1O)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1 1516050 XPJALLFHQSUKPM-UHFFFAOYSA-N 432.789 5.026 0 50 IKAA CCOC(=O)c1c(NC(=O)c2sc3nc(C)cc(C)c3c2N)sc2c1CC[C@H](C)C2 1917572 XVYCRZSYTRKLPC-JTQLQIEISA-N 443.594 5.111 0 50 IKAA COC(=O)c1cc(C(=O)c2cccc3ccccc23)n2cnc(-c3ccccc3OC)cc12 2529462 TXWKIWRGZZQYMI-UHFFFAOYSA-N 436.467 5.181 0 50 IKAA Cc1ccccc1-c1nnc(SCC(=O)N(C2CCCCC2)C2CCCCC2)n1C 2838415 AJLGCYGAEMEHAU-UHFFFAOYSA-N 426.630 5.377 0 50 IKAA Cc1cc(Cl)ccc1OCC(=O)N(Cc1nc(-c2ccc(Cl)cc2)no1)C(C)C 2861115 ISOPEROAZSUIAN-UHFFFAOYSA-N 434.323 5.168 0 50 IKAA O=C(c1ccccc1)c1ccc(COC(=O)c2ccccc2NC(=O)c2ccco2)cc1 2868693 LHHAUKOTOXHXBY-UHFFFAOYSA-N 425.440 5.120 0 50 IKAA CCc1nnc2sc(-c3ccc(C)c(NC(=O)c4cc(Cl)ccc4Cl)c3)nn12 2891075 KFFMRXYGHRCBTR-UHFFFAOYSA-N 432.336 5.283 0 50 IKAA O=C(Nc1ccc(I)cc1)[C@H](Sc1ccccc1)c1ccccc1 2951523 ZRXCYHSUYYXGMI-LJQANCHMSA-N 445.325 5.763 0 50 IKAA CCOc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C)cc(C)c4o3)cc2)c1 2991216 HLSDLTHGGJKYFN-UHFFFAOYSA-N 445.544 5.637 0 50 IKAA CCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)O 3864182 QMMPQHZEHLOIKF-IAGOWNOFSA-N 429.538 5.038 0 50 IKAA COc1ccc(OC)c(C(=O)CCCCCCCCC(=O)c2cc(OC)ccc2OC)c1 5208822 LSXLSJUIRYFZKA-UHFFFAOYSA-N 442.552 5.907 0 50 IKAA O=C(N/C(=C/c1ccc(Br)cc1)c1nc2ccccc2[nH]1)c1ccccc1F 8817312 SJQSXWYHCZDWHN-DEDYPNTBSA-N 436.284 5.393 0 50 IKAA O=C(Nc1nnc(COc2ccccc2Cl)s1)Nc1ccc(Cl)cc1Cl 8836596 IXLAFVHHHLQZGS-UHFFFAOYSA-N 429.716 5.721 0 50 IKAA CCCCCC1CCC(c2ccc(-c3noc(-c4ccc(OC)c(OC)c4)n3)cc2)CC1 9553545 FAJBOOAFFCYAST-UHFFFAOYSA-N 434.580 7.275 0 50 IKAA COc1ccc(-c2n[nH]c3c2[C@H](c2ccc(OCc4ccccc4F)cc2)CC(=O)O3)cc1 12370979 NIUNBFKQTHCVKG-NRFANRHFSA-N 444.462 5.244 0 50 IKAA COc1cccc(-c2nc(CN3CCC(Sc4ccc(F)cc4)CC3)c(C)o2)c1OC 19792774 AUBRUEDWOOZVDN-UHFFFAOYSA-N 442.556 5.563 0 50 IKAA Fc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2c(F)cccc2Cl)cc1 25782652 JMTIOEPSSCCSQK-DENIHFKCSA-N 431.269 6.514 0 50 IKAA CC1=C(C(=O)OC(C)C)C(c2cccc(Oc3ccccc3)c2)C(C(=O)OC(C)C)=C(C)N1 26770707 LALATEVLSOSIDN-UHFFFAOYSA-N 449.547 5.617 0 50 IKAA COc1ccc(/C=C2\C[C@@H]3[C@@H]4CCc5cc(OC)ccc5[C@@H]4CC[C@@]3(C)[C@@H]2OC(C)=O)cc1 226406312 JPPVXERJZNMYHM-PXBRPBGFSA-N 446.587 6.185 0 50 IKAA O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1c1ccc(Oc2ccc(Cl)cc2Cl)cc1)[C@@H]1C[C@@H]31 239339247 LXADYUVYYAOLCY-NQDKFLQJSA-N 426.299 5.343 0 50 IKAA 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)C(C)C 244983839 ITBZCTBEJMCLOU-LIVHYKCWSA-N 430.610 7.109 0 50 IKAA CC(=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 257358990 XUGISPSHIFXEHZ-BUBKSLACSA-N 428.701 7.960 0 50 IKAA CCOc1ccc([C@H]2C[C@@H]2C(=O)Nc2ccccc2-c2nc(-c3ccc(C)s3)no2)cc1 1775964764 BQVPKGUIOQLAAJ-UXHICEINSA-N 445.544 5.914 0 50 IKAA O=C(N[C@H](c1ccccc1)c1cc(Cl)cc(Cl)c1)[C@@H]1C[C@@]12C(=O)Nc1ccccc12 1875347056 PUHYUQBLIODNSU-LEEZEASISA-N 437.326 5.109 0 50 IKAA Cc1ccc(-n2c(SCC(=O)Nc3ccc(F)c(Cl)c3)nnc2-c2ccco2)cc1 1057988 JLVHICKRQRHJES-UHFFFAOYSA-N 442.903 5.359 0 50 IKAA CC(C)(C)c1cc(Cl)c(O)c(NC(=S)NC(=O)c2ccccc2Br)c1 1183028 SWTNDJUPGHKYRN-UHFFFAOYSA-N 441.778 5.232 0 50 IKAA Cc1c(Cl)cccc1-c1ccc(C(=O)Nc2ccc3oc(-c4cccnc4)nc3c2)o1 1185462 SCIXBUPPMFKWTM-UHFFFAOYSA-N 429.863 6.364 0 50 IKAA CCc1ccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccc(Cl)cc2)N3)cc1 1213740 TVGAJSJJSAQBCH-MJGOQNOKSA-N 448.876 6.012 0 50 IKAA CCOC(=O)c1c(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)sc2c1CCC2 1886773 CCFBUWHMLIIGAS-JTQLQIEISA-N 428.337 5.126 0 50 IKAA O=C(N[C@H](Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl)c1ccccc1 2271445 YJIPAZZRFCUOGY-AWEZNQCLSA-N 446.083 5.897 0 50 IKAA COc1ccc(OCCOc2ccccc2Cl)c(/C=C2/N=C(c3ccccc3)OC2=O)c1 2815627 VCBKHFHVYXWDRD-LTGZKZEYSA-N 449.890 5.151 0 50 IKAA O=C(NC(=S)Nc1ccc2oc(-c3ccc(-c4ccccc4)cc3)nc2c1)c1ccco1 2954650 SUPIOTIEBJBENU-UHFFFAOYSA-N 439.496 5.882 0 50 IKAA O=c1/c(=C\c2ccc(OCc3cccc4ccccc34)cc2)sc2nc3ccccc3n12 8435158 LNHMWXBXKVTPCI-PCLIKHOPSA-N 434.520 5.189 0 50 IKAA COc1ccc(-c2csc(NC(=O)c3ccccc3-c3ccccc3C(=O)O)n2)cc1 9167136 KHPMFCYQGWOTAG-UHFFFAOYSA-N 430.485 5.436 0 50 IKAA Cc1ccc(Cn2cc(NC(=O)c3ccn(COc4ccc(C(C)(C)C)cc4)n3)cn2)cc1 13960302 XLZCVMFEUAQIQC-UHFFFAOYSA-N 443.551 5.023 0 50 IKAA CCCC[Sn](CCCC)(CCCC)c1ncccc1C(F)(F)F 169905328 OSSFRTFAOBTHDZ-UHFFFAOYSA-N 436.150 6.157 0 50 IKAA Cc1ccc([C@H](NC(=O)CN(Cc2cccs2)C[C@H]2CCCO2)c2cccs2)cc1 242317077 YXCSJRYPCIVNJA-YKSBVNFPSA-N 440.634 5.005 0 50 IKAA COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3C[C@@H](OC(C)=O)[C@]12C 253612357 KNHGHMDIHVHLKX-CUMFBSESSA-N 446.628 5.345 0 50 IKAA CC(C)=C[C@H]1C[C@H]([C@@H]2CC[C@]3(C)C4=CC[C@H]5C(C)(C)C(=O)CC[C@]5(C)[C@H]4CC[C@@]23C)CO1 1772820418 WAGHSYJXJAHWPX-FMKAUNRFSA-N 438.696 7.532 0 50 IKAA O=C(c1cc(-c2ccc(Cl)cc2)on1)N(Cc1cccc2ccccc12)c1ccccn1 1857799069 MLILDIVZRLKLSY-UHFFFAOYSA-N 439.902 6.390 0 50 IKAA O=C(NC[C@@H](C(=O)OCc1ccccc1)c1ccccc1)c1cc2sc(Cl)cc2[nH]1 2325860991 BMZVVNTUZNLOAE-QGZVFWFLSA-N 438.936 5.140 0 50 IKAA O=C(Nc1cccc(C(F)(F)F)c1)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12 689035 FLRUJZFMAVTMDL-UHFFFAOYSA-N 436.389 5.902 0 50 IKAA CC(C)(C)c1ccc(OCC(=O)Nc2cccc(NC(=O)COc3ccccc3)c2)cc1 692730 VWECYJPTAHKEIE-UHFFFAOYSA-N 432.520 5.019 0 50 IKAA O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Cl)c(Cl)c1)N2)N1CCCCC1 866827 XWUVHEDWUZMMRZ-HOCLYGCPSA-N 447.288 5.476 0 50 IKAA COc1ccc(-c2cc(C(=O)OCC(=O)c3ccccc3)c3cc(Cl)ccc3n2)cc1 991986 HIXVRKCMOLLBRM-UHFFFAOYSA-N 431.875 5.604 0 50 IKAA O=C(COc1ccccc1)NC(=S)Nc1cc(-c2nc3ccccc3o2)ccc1Cl 1179979 FNHOZOKVDOJXTC-UHFFFAOYSA-N 437.908 5.040 0 50 IKAA O=C(Oc1cc(OC(=O)c2ccccc2)cc(OC(=O)c2ccccc2)c1)c1ccccc1 1598716 JBAFJMXGERTTCC-UHFFFAOYSA-N 438.435 5.344 0 50 IKAA COc1cc2nc(-c3ccco3)n(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2cc1OC 2270090 JCRWZVOTWSEINA-UHFFFAOYSA-N 448.563 6.603 0 50 IKAA Cc1ccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4cc(C)cc(C)c4o3)c2)c(C)c1 2591045 FVJQEACXTUCHTM-UHFFFAOYSA-N 445.544 5.561 0 50 IKAA O=C(c1cnn2c(C(F)F)cc(-c3ccccc3)nc12)N1CCC(Cc2ccccc2)CC1 2769111 HQILOUDJLUWLDZ-UHFFFAOYSA-N 446.501 5.429 0 50 IKAA COc1ccc(-c2cc(C(=O)Nc3ccccc3C(N)=O)c3ccc(Cl)c(C)c3n2)cc1 2868162 NEOZTTRICPMYDQ-UHFFFAOYSA-N 445.906 5.223 0 50 IKAA CSc1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2C)c1 2889992 VNLPQTMCHHVQQU-UHFFFAOYSA-N 446.981 5.423 0 50 IKAA Cc1ccc([C@H](Nc2ccccc2)c2nnnn2C(c2ccccc2)c2ccccc2)s1 4017650 DHXYYAHDMGRRAV-DEOSSOPVSA-N 437.572 5.882 0 50 IKAA COC(=O)c1c(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)sc(C)c1-c1ccc(C(C)C)cc1 8455887 GBQHIBGXRULIPB-ROUUACIJSA-N 443.565 5.463 0 50 IKAA Cc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3C(=O)c2ccc(Cl)cc2)cc1 9035551 OJFLUQGUAZPQCU-XUZZJYLKSA-N 437.326 6.054 0 50 IKAA O=C(c1cn(C(c2ccccc2)c2ccccc2)nn1)N1CCC[C@@H]1c1ccc(F)cc1 11763745 XKFQMNVSRSDITJ-XMMPIXPASA-N 426.495 5.032 0 50 IKAA C[C@H]1CCCCN1C(=O)c1cc(NC(=O)c2ccccc2)cc2ncn(C3CCCC3)c12 11839077 IIFAFEYMGAGECG-SFHVURJKSA-N 430.552 5.418 0 50 IKAA Cc1ccccc1Cn1nc(C)c(NC(=O)c2ccc(OCc3c(C)noc3C)cc2)c1C 20615905 XBVDPGSPECROSK-UHFFFAOYSA-N 444.535 5.293 0 50 IKAA CC1CCN(CCc2cccc(NC(=O)c3cc(-c4c[nH]c5nccc-5c4)ccn3)c2)CC1 1775985806 FHHZRANWBWRRDV-UHFFFAOYSA-N 439.563 5.103 0 50 IKAA Clc1ccc([C@@H](Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1 606383 JLGKQTAYUIMGRK-LJQANCHMSA-N 437.779 7.016 0 50 IKAA biogenic,fda CCOC(=O)c1c(NC(=O)c2sccc2C)sc(C(=O)Nc2ccccc2)c1C 649270 MHKZBTLUBIRRCQ-UHFFFAOYSA-N 428.535 5.108 0 50 IKAA COc1ccc(NC(=O)c2ccccc2NC(=O)COc2ccc(Cl)cc2Cl)cc1 1113959 DBOPKFOROZTHRA-UHFFFAOYSA-N 445.302 5.272 0 50 IKAA Clc1ccc(CSc2nnc(SCc3cccc4ccccc34)s2)cc1Cl 2366987 ZQCXPHZKQLDKAV-UHFFFAOYSA-N 449.453 7.583 0 50 IKAA CCCCCCC(=O)N[C@H](NC(=S)Nc1ccccc1Cl)C(Cl)(Cl)Cl 2678309 HZUTUYTVNGPDDY-CQSZACIVSA-N 445.243 5.409 0 50 IKAA Cc1ccccc1C(=O)NC(=S)Nc1cccc(-c2nc3cc(C(C)C)ccc3o2)c1 2844145 KOCSFKNAFRBYGR-UHFFFAOYSA-N 429.545 6.053 0 50 IKAA CCOc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccccc2)cc1 2859592 ILVNQBAIIJCBDT-HSZRJFAPSA-N 445.902 5.591 0 50 IKAA COc1cc2ccccc2cc1C(=O)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1 2869921 PFPSZTQEMIPHLM-UHFFFAOYSA-N 428.875 6.562 0 50 IKAA CN1CCN(c2ccccc2NC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)CC1 2884961 CBTFYKNSNWKBRO-UHFFFAOYSA-N 430.335 5.258 0 50 IKAA Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccccc1)N(c1cccc(C(F)(F)F)c1)C3=O 3017121 GNAAATHBPIXZKU-NRFANRHFSA-N 435.401 5.870 0 50 IKAA CCCCn1c(NCc2ccccc2NS(=O)(=O)c2ccc(C)cc2)nc2ccccc21 6023430 IFTQTIBCRQQXMJ-UHFFFAOYSA-N 448.592 5.558 0 50 IKAA CCn1c(=O)n(CC)c2cc(N3CCCCC3)c(NC(=O)Nc3ccccc3Cl)cc21 8605475 QNBKLYPVUXMIKP-UHFFFAOYSA-N 441.963 5.131 0 50 IKAA COc1ccc(NC(=O)Nc2nnc(-c3ccccc3SCc3ccccc3)s2)cc1 8680856 IFQDGFMAAVFKRJ-UHFFFAOYSA-N 448.573 6.150 0 50 IKAA CCCN1CCC2(CC1)Oc1ccc(Br)cc1[C@H]1CC(c3ccccc3)=NN12 9232625 DTKZRIKYXAEIIK-OAQYLSRUSA-N 440.385 5.195 0 50 IKAA CCOc1cc(C(=O)Nc2ccc(N3CCCC3)c(Cl)c2)cc(OCC)c1OCC 9380217 VJTVPXVPCGUCPT-UHFFFAOYSA-N 432.948 5.389 0 50 IKAA O=C(Nc1ccc(Sc2ccccn2)c(Cl)c1)c1cccc2c1oc1ccccc12 12360282 KMPSUKCYRIBVJT-UHFFFAOYSA-N 430.916 7.038 0 50 IKAA COc1ccc(-[n+]2c(-c3ccc(Br)cc3)cn3c2CCc2ccccc2-3)cc1 15973764 KMZJWZKHQPPHCT-UHFFFAOYSA-N 432.341 5.291 0 50 IKAA O=C(NCc1ccc(-c2ccc(C(=O)O)cc2)cc1)OCC1c2ccccc2-c2ccccc21 117322146 VAHNARUPBSQMJL-UHFFFAOYSA-N 449.506 6.091 0 50 IKAA Cn1cnnc1-c1cccc(NC(=O)c2c(F)cccc2Sc2ccc(Cl)cc2)c1 170596100 YBAVVUFCSZEJDZ-UHFFFAOYSA-N 438.915 5.678 0 50 IKAA Cc1ccccc1S(=O)(=O)NCc1c(O)nc2ccc(Cl)cc2c1-c1ccccc1 328596821 ALBBDDRNVOWYGM-UHFFFAOYSA-N 438.936 5.048 0 50 IKAA Cc1c(C(=O)N[C@@H](Cc2ccc(C(F)F)cc2)C(=O)O)[nH]c2ccc(-c3ccccc3)cc12 2325826611 GUOLQFHSJSHSDC-QFIPXVFZSA-N 448.469 5.507 0 50 IKAA COc1ccc(-c2nnc(SC(=O)N3c4ccccc4Sc4ccccc43)o2)cc1 696062 HEMKJQZGSZRNBB-UHFFFAOYSA-N 433.514 6.260 0 50 IKAA CC(C)NC(=O)/C(=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=O)c1ccccc1 2063891 LUTHIAFIZSYXCV-MOSHPQCFSA-N 443.330 5.549 0 50 IKAA CCCCOc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC[C@H](C(C)(C)CC)C3)cc1 2773860 QVEAUVSPANYARO-KRWDZBQOSA-N 442.625 5.819 0 50 IKAA COc1ccccc1NC(=O)c1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1 2860646 MNCKWCOUUJYJAX-UHFFFAOYSA-N 436.511 5.718 0 50 IKAA O=C(NC(=S)Nc1ccc(N2CCCCC2)cc1)c1ccc(OCc2ccccc2)cc1 2881243 NPSPHFWZTSOUKD-UHFFFAOYSA-N 445.588 5.383 0 50 IKAA Cc1cccc(NC(=O)c2cnn(-c3ccccc3)c2NC(=O)c2ccccc2Cl)c1 3100302 USYPBRFOVBCQJD-UHFFFAOYSA-N 430.895 5.339 0 50 IKAA O=C(N[C@@H](Cc1cccc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 4208816 ORWNVJDLEMVDLV-SANMLTNESA-N 437.495 5.374 0 50 IKAA O=C(c1ccccc1)[C@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccccc3)=NN12 8426594 OMKBOWOWNSAJIP-NFBKMPQASA-N 433.305 5.202 0 50 IKAA Clc1cc(Cl)c2c(c1)[C@H]1CC(c3ccc4ccccc4c3)=NN1[C@@H](c1ccncc1)O2 8441558 GDURNPXMLFLNTC-ILBGXUMGSA-N 446.337 6.784 0 50 IKAA O=C(Nc1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1)c1cc(F)c(F)cc1Cl 8689989 GOEINLWAVSHORP-UHFFFAOYSA-N 444.909 6.025 0 50 IKAA COc1cccc(CNC(=O)CC[C@H]2CCCN(Cc3[nH]c4c(C)cccc4c3C)C2)c1 11957073 IUYUCVCFLXPBGA-OAQYLSRUSA-N 433.596 5.102 0 50 IKAA Cc1nn(C)cc1CN1CCC(n2c(-c3cccc4ccccc34)nc3cccnc32)CC1 12079232 ONDIHWNHKRHAER-UHFFFAOYSA-N 436.563 5.131 0 50 IKAA O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1c1nc(-c2ccccc2)cs1 13154493 IKDRWQHOOLNCFI-ULBZPVTCSA-N 434.520 5.207 0 50 IKAA aggregator COc1cc(-c2cccc(OC)c2OC)cc2c1OCCN([C@@H](C)CCc1ccccc1)C2 15071698 ITDMIJMWIYDKEO-FQEVSTJZSA-N 447.575 5.595 0 50 IKAA Fc1ccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2cccc(Cl)c2)cc1 25783739 YKVKICAZLCIFEB-XZOQPEGZSA-N 430.870 5.283 0 50 IKAA Cc1cccc(-c2ccc(NC(=O)C3CCN(C(=O)[C@@H]4C[C@H]4c4ccccc4)CC3)cc2)c1 39460728 BQMUHOXYGUYLBA-RRPNLBNLSA-N 438.571 5.643 0 50 IKAA C[Si](c1ccccc1)(c1ccccc1)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl 169816662 FDQYBWGABJMGRX-UHFFFAOYSA-N 446.664 6.054 0 50 IKAA C[C@H]1CCc2c(sc(NC(=O)CN3CCCC[C@H]3C)c2C(=O)Nc2ccccc2F)C1 239235613 WHUDWKMLMXDFHW-JKSUJKDBSA-N 443.588 5.077 0 50 IKAA Fc1ccc(C2=NN3[C@H](c4cccs4)Oc4ccc(Br)cc4[C@H]3C2)cc1 247515639 JTIQCFQQNRVMPY-XLIONFOSSA-N 429.314 5.892 0 50 IKAA COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3C=C[C@@]12C 253612500 SWHWAFFISKDSIL-LQZMLZNESA-N 430.629 5.942 0 50 IKAA Cc1ccc(-c2csc(NC(=O)N3CCC[C@H]3c3ncc(-c4ccccc4)[nH]3)n2)cc1 1875391426 VGYRWVUSDAQPNN-NRFANRHFSA-N 429.549 5.878 0 50 IKAA Cc1ccccc1-n1c(S[C@H](CC(C)C)C(=O)OC(C)(C)C)nc2ccccc2c1=O 2325867127 LOQAVOOIMQCKIG-OAQYLSRUSA-N 438.593 5.543 0 50 IKAA Cc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)c3ccc(Cl)s3)nc2s1 1057113 WVBRMTJMELWOCM-UHFFFAOYSA-N 436.967 5.098 0 50 IKAA C[C@H]1CCc2c(sc(NC(=O)c3cccs3)c2C(=O)Nc2ccc(Cl)cc2)C1 1057526 FHHNUJCHIJZUCB-LBPRGKRZSA-N 430.982 6.092 0 50 IKAA CC(C)c1ccc(NC(=O)CSc2nnc(COc3ccc(C(C)C)cc3)o2)cc1 1111422 PAHSZLCZAVACCO-UHFFFAOYSA-N 425.554 5.626 0 50 IKAA Cc1ccc(NC(=O)COc2cc(N3CCOCC3)c3ccccc3c2Cl)cc1Cl 1141010 AZBHUFNWGGFNPW-UHFFFAOYSA-N 445.346 5.309 0 50 IKAA CCc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccc(Cl)c3)cc2)cc1 1141440 XNTGHXFVZHJFPB-UHFFFAOYSA-N 437.952 5.282 0 50 IKAA Cc1ccccc1-c1cc(C(=O)N2CCN(c3cccc(C)c3C)CC2)c2ccccc2n1 1200402 QFJARZOLRRJCFT-UHFFFAOYSA-N 435.571 5.789 0 50 IKAA COc1ccc([C@@H](C)NCC[C@@H](c2ccc(OC(C)C)cc2)c2ccccc2OC)cc1 1820229 HJQQHUQIDZOELS-RLWLMLJZSA-N 433.592 6.364 0 50 IKAA biogenic CCOC(=O)c1sc(NC(=O)c2oc3ccc(C)cc3c2C)c(C(=O)OCC)c1C 2843359 XQXGHLXOVSASRF-UHFFFAOYSA-N 429.494 5.025 0 50 IKAA O=C(Nc1ccccc1C(=O)Nc1cccc(C(F)(F)F)c1)Nc1cccc2ccccc12 2864977 IMWOQDAGRSVWEC-UHFFFAOYSA-N 449.432 6.755 0 50 IKAA CC1=NN(C(=O)c2cccc(COc3cc(Cl)ccc3Cl)c2)[C@](O)(C(F)(F)F)C1 8455211 JIFXVPMSIYRTSB-GOSISDBHSA-N 447.240 5.045 0 50 IKAA c1cncc(CN(Cc2ccc(-n3cccn3)cc2)C[C@H]2CCCN(C3CCCCC3)C2)c1 12210390 HMYDZYJWKDSZFJ-AREMUKBSSA-N 443.639 5.314 0 50 IKAA COC(=O)c1ccc(-c2nc(CN3CCCC[C@@H]3CCc3ccc(O)cc3)c(C)o2)cc1 12385554 ALHJHBWKSPDDRG-JOCHJYFZSA-N 434.536 5.130 0 50 IKAA CC1=C(C(=O)Nc2ccc(C)cc2C)[C@@H](c2cccc(F)c2)n2c(nc3ccccc32)N1 12447072 NSSPQRJTHDCMBF-XMMPIXPASA-N 426.495 5.720 0 50 IKAA COCCN(Cc1ccccn1)[C@H](Cc1ccccc1)C1CCN(Cc2cccs2)CC1 14988103 QMHZCSVGSXOIEK-HHHXNRCGSA-N 449.664 5.115 0 50 IKAA CC[C@H]1CCc2c(sc(NC(=O)CCCC(=O)O)c2C(=O)Nc2ccccc2C)C1 17096019 NVCMAEUKDKPXGY-HNNXBMFYSA-N 428.554 5.017 0 50 IKAA Cc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@]32C=C(O)CCC2)cc1 100670828 KUPWZHCHUWAHLW-IFMALSPDSA-N 425.326 5.623 0 50 IKAA O=C(Nc1ncc(Cc2cc(Cl)ccc2Cl)s1)c1c[nH]c2ccccc2c1=O 170602387 BFWTYPWBQBBQTI-UHFFFAOYSA-N 430.316 5.135 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@H]3[C@@H]4CC[C@@H]([C@H](C)CCC(=O)O)[C@@]4(C)C(=O)C[C@H]32)C1 257346957 HZNDGGABZZJKNK-RKDXCAMSSA-N 432.601 5.257 0 50 IKAA O=C(Nc1ccc(C(F)(F)F)cc1)N1CCSC[C@H]1c1cccc(C(F)(F)F)c1 1875305420 DFBNBODZEFLMEN-INIZCTEOSA-N 434.405 6.046 0 50 IKAA CCCc1cccc(S(=O)(=O)NC(=O)[C@H](Cc2ccccc2)c2ccc(Cl)cc2)c1 1875343821 VTGRLVQJJXOSDF-HSZRJFAPSA-N 441.980 5.124 0 50 IKAA O=C(N[C@@H](COCc1ccccc1)c1ccccc1)c1cc2c(Cl)c(Cl)ccc2[nH]1 2325876434 VMASGJOAUHBHNO-QFIPXVFZSA-N 439.342 6.163 0 50 IKAA Cc1c(NC(=S)NC(=O)c2cccc(OC(C)C)c2)cccc1-c1nc2ccccc2o1 1171396 DOZGHYOCNDQGSO-UHFFFAOYSA-N 445.544 5.717 0 50 IKAA CCOc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1Br 1210863 ARICQFZHCAEEMY-UHFFFAOYSA-N 437.293 5.908 0 50 IKAA COc1ccccc1NC(=O)/C(=C\c1cccs1)NC(=O)c1ccc(C(C)(C)C)cc1 1212137 HHNIASJQTHCCPV-LTGZKZEYSA-N 434.561 5.464 0 50 IKAA CCc1ccccc1NC(=O)c1c(NC(=O)c2ccco2)sc(-c2ccccc2)c1C 1214007 RDTDKYUXNKCUHD-UHFFFAOYSA-N 430.529 6.384 0 50 IKAA O=C1c2ccccc2C(=O)N1CCCCN(C(=O)c1cccs1)c1ccc(Cl)cc1 1907477 HRTWQAKIKUJUNI-UHFFFAOYSA-N 438.936 5.125 0 50 IKAA C[C@H](CCc1ccccc1)NC(=O)c1ccc(C(=O)N[C@H](C)CCc2ccccc2)cc1 2086456 PIBOHJFCAFPWKW-FGZHOGPDSA-N 428.576 5.189 0 50 IKAA C[C@@H](NC(=O)c1ccc(COc2ccc(Cl)cc2Cl)o1)c1ccc(C(C)(C)C)cc1 2113095 YTNYVQPONBMKOH-OAHLLOKOSA-N 446.374 6.954 0 50 IKAA Cc1cccc(C)c1NC(=O)c1c(NC(=O)CCc2ccccc2)sc2c1CC[C@H](C)C2 2826692 RAKHQENRHMPBFF-KRWDZBQOSA-N 446.616 6.313 0 50 IKAA COC(=O)c1sc2cc(NC(=S)Nc3cccc(NC(C)=O)c3)ccc2c1Cl 2858904 CJMFASSMODEFBG-UHFFFAOYSA-N 433.942 5.109 0 50 IKAA CCOc1ccc(C(=O)Nc2nc(-c3ccc(OC)cc3)cs2)cc1Br 2884897 WWTROMSPANNVEB-UHFFFAOYSA-N 433.327 5.232 0 50 IKAA Cc1ccc(OC(=O)c2c(-c3ccccc3Cl)noc2C)c(-n2nc3ccccc3n2)c1 2911741 RZHJJIDWXOMWBV-UHFFFAOYSA-N 444.878 5.565 0 50 IKAA CC(C)(C)c1ccc(OCC(=O)Nc2ccc(-c3nnc(-c4ccccc4)o3)cc2)cc1 2993034 HFXZBOBCHVPSOR-UHFFFAOYSA-N 427.504 5.719 0 50 IKAA COc1cc2c(cc1NC(=O)c1c(-c3ccccc3Cl)noc1C)oc1ccccc12 3182975 MMOUNAWXWGSKHX-UHFFFAOYSA-N 432.863 6.464 0 50 IKAA O=c1/c(=C\c2ccccc2OCc2cccc3ccccc23)sc2nc3ccccc3n12 6460789 UDKRDUSEZAPGNP-PCLIKHOPSA-N 434.520 5.189 0 50 IKAA O=c1c2ccccc2nc(/C=C/c2ccc(Br)cc2)n1-c1ccccc1Cl 9234839 HWCJOJFFPFUFII-SDNWHVSQSA-N 437.724 5.972 0 50 IKAA O=C(c1cccc(Cl)c1)N(Cc1ccncc1)Cc1ccc(OC[C@H]2CC=CCC2)cc1 11913425 ZCCJLSQMSIXSKP-QHCPKHFHSA-N 446.978 6.313 0 50 IKAA COC(=O)c1ccc(CNc2nc(C)c(-c3ccn(CCc4cccs4)n3)s2)cc1 12572394 YPJUTJVXRFQEOV-UHFFFAOYSA-N 438.578 5.018 0 50 IKAA Cc1ccc(C(=O)[C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 13616444 DBRDMRYRNIAUTP-XUZZJYLKSA-N 437.326 6.054 0 50 IKAA CC[C@@H](NC(=O)CCn1nc(C(F)(F)F)c(Cl)c1C)C12CC3CC(CC(C3)C1)C2 13959876 KSTOIKQPUQJEIZ-FYMRZPMTSA-N 431.930 5.365 0 50 IKAA COc1cccc(N2CCN(Cc3cc4oc(C)c(-c5ccccc5)c4cc3OC)CC2)c1 61853259 LFOMQKPWYNMOOX-UHFFFAOYSA-N 442.559 5.748 0 50 IKAA COc1ccc(CN(Cc2ccco2)S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1 170623723 BLCYLVYGMKZIHV-UHFFFAOYSA-N 433.529 5.346 0 50 IKAA O=S(=O)(c1cc(Cl)c(Cl)cc1Cl)N(Cc1ccc(F)cc1)Cc1ccco1 170623769 FYRNINXFVIENED-UHFFFAOYSA-N 448.730 5.770 0 50 IKAA O=C(Nc1ccc(Oc2ccccc2)cc1)[C@H](F)C(=O)Nc1ccc(C(F)(F)F)cc1 1775991696 TULSQWMSCDCIGZ-LJQANCHMSA-N 432.373 5.413 0 50 IKAA CC(C)(C)C1CCC(C(=O)N2C[C@H](Nc3nc4ccc(F)cc4s3)C3(CCC3)C2)CC1 1875336879 OPQWEVRKDFDEFS-BPZDKFOGSA-N 443.632 6.081 0 50 IKAA Cc1csc2ccc(-c3ccnc(C(=O)N(C)CCn4c(C)cc5ccccc54)c3)cc12 2325900083 KFGRISHICSTAJJ-UHFFFAOYSA-N 439.584 6.307 0 50 IKAA CCOC(=O)c1cc(C(=O)c2ccc(Cl)cc2)n2ccc(C(=O)c3ccccc3)cc12 624934 ZRLOTFMMBNJUGQ-UHFFFAOYSA-N 431.875 5.231 0 50 IKAA O=C1C[C@@]2(CC2(c2ccccc2)c2ccccc2)C(=O)N1c1cccc(Br)c1 1135330 LMLXRCMQURUFHA-HSZRJFAPSA-N 432.317 5.089 0 50 IKAA CC[C@H](C)c1ccc(OCC(=O)Nc2cccc(C(=O)Nc3ccc(C(=O)O)cc3)c2)cc1 1148108 QBMKNIAHZOWTOU-KRWDZBQOSA-N 446.503 5.168 0 50 IKAA COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)ccc1OCc1cccc(F)c1 1198628 CXGWECUCBNPSCI-UHFFFAOYSA-N 436.508 5.257 0 50 IKAA COc1cc(OC)c(NC(=O)Oc2ccc(C(C)(C)C)cc2Br)cc1Cl 1753824 OMVNWQSWDUNJLD-UHFFFAOYSA-N 442.737 6.028 0 50 IKAA O=C(NC(=S)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1)c1cccc(Cl)c1 2220183 DVVUOXOVKVZNIK-UHFFFAOYSA-N 442.327 5.928 0 50 IKAA COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)Cc1ccc(Cl)cc1 2845402 IPXVWHVMFBPDGP-UHFFFAOYSA-N 434.923 6.461 0 50 IKAA Cc1ccc(-c2noc(CN(C(=O)C(c3ccccc3)c3ccccc3)C(C)C)n2)cc1 2860554 JQUOFAHAMJTJLC-UHFFFAOYSA-N 425.532 5.614 0 50 IKAA O=C(N[C@@H](Nc1ccccc1)C(Cl)(Cl)Cl)C(c1ccccc1)c1ccccc1 2993745 GEKASGKQHQTLLD-OAQYLSRUSA-N 433.766 5.743 0 50 IKAA O=C(CCC(F)(F)F)N1CCc2c([nH]c3ccccc23)[C@H]1c1cccc(C(F)(F)F)c1 12092500 KUUBMWSWYQVGSR-HXUWFJFHSA-N 440.387 6.003 0 50 IKAA O=c1c2ccccc2nc(SCc2cc(F)c(F)cc2Cl)n1CCc1ccccc1 12376347 MIHSEJWWKVMIFL-UHFFFAOYSA-N 442.918 5.863 0 50 IKAA COc1ccc([C@@H]2c3[nH]c4ccc(OC)cc4c3CCN2C(=O)NC2CCCCC2)cc1 13961574 WMDNSHPZBWROQF-RUZDIDTESA-N 433.552 5.175 0 50 IKAA CCn1c(SCc2ccc(Br)cc2)nnc1-c1cn(CC)c2ccccc12 14136898 PUEHPLOLWOAGRU-UHFFFAOYSA-N 441.398 5.994 0 50 IKAA Cc1nn(Cc2ccccc2)c2nc(-c3ccc(OC(F)F)cc3)cc(C(F)(F)F)c12 20604613 AXMLFWNCQUMDDZ-UHFFFAOYSA-N 433.380 6.075 0 50 IKAA Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@]32C=C(O)CCC2)cc1 100670834 KUPWZHCHUWAHLW-RBBKRZOGSA-N 425.326 5.623 0 50 IKAA Clc1ccc(C2=NN3[C@H](c4ccc(-c5ccccc5)cc4)Oc4ccccc4[C@H]3C2)cc1 239310144 IFRMSTLSNACFMZ-IAPPQJPRSA-N 436.942 7.249 0 50 IKAA CC(=O)O[C@@H]1CCC[C@@]2(C)[C@H]1CC[C@@H]1[C@H]3CC[C@@H]([C@H](C)CCCC(C)C)[C@]3(C)CC[C@H]12 254423533 PKUJASLHJROUFW-UVDZKJBDSA-N 430.717 8.039 0 50 IKAA CC(=O)O[C@@H]1CC[C@]2(C)C(=CC=C3[C@@H]2CC[C@@]2(C)[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]32)C1 257349311 NGEVNHYPVVOXPB-OKRAVZDRSA-N 438.696 7.902 0 50 IKAA COc1ccccc1COc1cccc(NC(=O)C(F)(F)c2cccc3ccccc23)c1C 1875359972 VDDSTVOIQRNSRZ-UHFFFAOYSA-N 447.481 6.466 0 50 IKAA O=C(COc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1)Nc1ccccc1F 950216 BHLDVAHKJQVWKB-UHFFFAOYSA-N 432.373 5.114 0 50 IKAA CCOC(=O)c1c(NC(=S)Nc2nc(C)cc(C)n2)sc(C)c1-c1ccccc1 1120015 UGLRGISGQBGZRF-UHFFFAOYSA-N 426.567 5.116 0 50 IKAA COc1cccc(-c2ccc3c(N)c(C(=O)Nc4cc(Cl)ccc4Cl)sc3n2)c1 1125810 QXLNZPJUNISINO-UHFFFAOYSA-N 444.343 6.113 0 50 IKAA CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2oc3ccc(C)cc3c2C)cc1 1127748 VNORJPLJMJDRQW-LJQANCHMSA-N 440.565 5.255 0 50 IKAA O=C(NC(=S)Nc1cccc(NC(=O)c2ccccc2Cl)c1)c1ccc(Cl)cc1 1212878 FVOLTTCLNCEAEU-UHFFFAOYSA-N 444.343 5.373 0 50 IKAA Cc1ccc(C(=O)Oc2ccc3c(=O)c(-c4ccc(Br)cc4)c(C)oc3c2)cc1 2407151 MYPUMPHYGRSSHQ-UHFFFAOYSA-N 449.300 6.059 0 50 IKAA biogenic CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)Cc1ccccc1 2763036 LXRORHBTKYQKRX-UHFFFAOYSA-N 444.350 5.536 0 50 IKAA CC(C)c1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccccc2)cc1 2860420 VLALVURCYQIQSG-XMMPIXPASA-N 443.930 6.315 0 50 IKAA Brc1ccc(-c2csc3nc(-c4ccccc4)c(-c4ccccc4)n23)cc1 5313462 DGRXWURENXSEAZ-UHFFFAOYSA-N 431.358 7.159 0 50 IKAA Cc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2ccc(Cl)cc2)cc1 8913971 QFANSAHOUVUNCO-RPWUZVMVSA-N 426.907 5.453 0 50 IKAA Cc1ccccc1-c1cc2c(c(O[C@H]3CCOC3)c1)OCCN(C(=O)c1cccc(F)c1)C2 11783213 XUPFIHXASPZPNR-QHCPKHFHSA-N 447.506 5.004 0 50 IKAA CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1 16248439 ZWJMCFDEDJYWRJ-UHFFFAOYSA-N 449.359 5.212 0 50 IKAA Cc1noc(-c2ccc(OCc3ccc(F)cc3)cc2O)c1-c1c(F)cccc1Cl 16393950 YROLZNBHSALDNE-UHFFFAOYSA-N 427.834 6.533 0 50 IKAA CC[C@@H](C(=O)Nc1ccccc1C(F)(F)F)n1nc(-c2cc(C)ccc2C)ccc1=O 20095357 MPWUHLVHRMYHFD-FQEVSTJZSA-N 429.442 5.136 0 50 IKAA Cc1oc(-c2cccc(Oc3ccccc3)c2)nc1CN1CCC[C@@H](CN2CCCC2=O)C1 20149238 SBPTYAHTDGHEJF-OAQYLSRUSA-N 445.563 5.277 0 50 IKAA O=C(CC[C@H]1CCCN(C(=O)c2c(F)cccc2F)C1)Nc1ccc(C(F)(F)F)cc1 39388436 IOAYEYKLGUIXAA-CQSZACIVSA-N 440.412 5.255 0 50 IKAA Nc1scc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1C(=O)c1ccc(Cl)cc1 43009444 IVHJBJJHYFIUOA-UHFFFAOYSA-N 449.803 6.919 0 50 IKAA CCCOc1ccc(-c2nc(N3CCN(Cc4ccccc4)CC3)c3ccccc3n2)cc1 55501571 YAWIKHNHZJZHIH-UHFFFAOYSA-N 438.575 5.408 0 50 IKAA CCCC1CCC(C2CCC(c3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)CC2)CC1 117008885 RHJZNALCKPDGPQ-UHFFFAOYSA-N 432.545 8.790 0 50 IKAA CC(C)(C)OC(=O)NCCC[C@@]1(c2ccccc2)NN=C(c2cc(F)ccc2F)S1 117553621 RKTAZGBNWGMPHR-JOCHJYFZSA-N 433.524 5.121 0 50 IKAA COc1ccc(Br)cc1[C@@H]1Nc2ccc(C(=O)O)cc2[C@H]2[C@H]3CC[C@@H](C3)[C@H]21 244787953 QGXWXFJKVQKCMT-HKYMTKPZSA-N 428.326 5.452 0 50 IKAA COc1cccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccncc2)c1 245238062 FALZVJTVHZYOMC-UNMCSNQZSA-N 436.309 5.095 0 50 IKAA O=C(O)c1cccc2c3c([nH]c12)CCN(C(=O)OCC1c2ccccc2-c2ccccc21)C3 309573691 DUABXJIUCGJNCC-UHFFFAOYSA-N 438.483 5.173 0 50 IKAA Cc1c(NC(=O)C(C)(C)C)cccc1C(=O)Nc1ccccc1C(=O)N1CCCC[C@H]1C 952985603 INZLEJRLSBRGRP-QGZVFWFLSA-N 435.568 5.247 0 50 IKAA Cc1ccc(Cn2c(-c3cccc(Br)c3)nnc2N(C)Cc2ccccc2)cc1 1875300249 UCQHWJBHSRIPFP-UHFFFAOYSA-N 447.380 5.701 0 50 IKAA C[C@@H](CNC(=O)N1CCC(c2nc3cc(Cl)ccc3o2)CC1)Oc1ccc(Cl)cc1 1875320025 CVIQBYOUEWYNLZ-AWEZNQCLSA-N 448.350 5.491 0 50 IKAA C[C@@H](NC(=O)c1ccccc1NC(=O)c1coc(-c2ccccc2Cl)n1)c1ccccc1 2325862014 GCQWEPOLAZXGBA-MRXNPFEDSA-N 445.906 5.738 0 50 IKAA O=C(c1ccc(Cl)c(Cl)c1)N1CCCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1 1113951 HGHNSIJOVZSVTB-UHFFFAOYSA-N 446.161 5.289 0 50 IKAA Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(C)cc4Cl)cc3)CC2)cc1 1129243 RXWOLFGYBDXFEF-UHFFFAOYSA-N 447.966 5.172 0 50 IKAA CCc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3C)nnc2-c2ccncc2)cc1 1145278 SANUAQPXYNKEAG-UHFFFAOYSA-N 443.576 5.239 0 50 IKAA Cc1c(NC(=S)NC(=O)c2cccc(F)c2)cccc1-c1nc2cc(Cl)ccc2o1 1169921 DNSYYCLNYMMXIL-UHFFFAOYSA-N 439.899 5.723 0 50 IKAA COc1cc([C@@H](Nc2ccccc2)P(=O)(OC(C)C)OC(C)C)cc(OC)c1OC 1794256 FLQOZQQLRLNSNT-QFIPXVFZSA-N 437.473 5.866 0 50 IKAA COc1ccc(-n2c(SC(C)C)nc3c(c2=O)C2(CCCCC2)Cc2ccccc2-3)cc1 2254562 RFDAZWFRIOFXRN-UHFFFAOYSA-N 446.616 6.167 0 50 IKAA COC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1ccccc1Br 2749155 JVMWQESIMBQCRS-UHFFFAOYSA-N 430.323 5.525 0 50 IKAA Cc1ccc(-n2c(SCC(=O)N3[C@@H](C)CCC[C@@H]3C)nnc2-c2ccccc2)cc1C 2837877 UJJYUKFAZIXGNT-PMACEKPBSA-N 434.609 5.433 0 50 IKAA CCC[C@H]1CO[C@](CSC(=S)N2CCCCC2)(c2ccc(Cl)cc2Cl)O1 2874889 CGPFXOVFQCWIPK-KXBFYZLASA-N 434.454 5.866 0 50 IKAA FC(F)(F)c1ccc(Cl)c(N2N=C(/C=C/c3cccs3)C[C@H]2c2cccs2)c1 4012489 DNQJPOVLCBGJCK-DKFQHHCZSA-N 438.927 7.503 0 50 IKAA COc1ccc2[nH]c3c(c2c1)CCN(C(=O)Nc1ccc(Cl)cc1)[C@H]3c1ccccc1C 13961454 USQACFPSNVSOSG-VWLOTQADSA-N 445.950 6.318 0 50 IKAA COc1cc(OC)c(C(c2cn(C)c3ccccc23)c2cn(C)c3ccccc23)cc1OC 15016671 WSRDCZLBNPOJNX-UHFFFAOYSA-N 440.543 5.876 0 50 IKAA Cc1cc(C(=O)N2CCN(C(=O)c3sc4cc(Cl)ccc4c3Cl)CC2)cs1 17103226 GEBYEWDYOOPWJQ-UHFFFAOYSA-N 439.389 5.176 0 50 IKAA Cc1nn(Cc2ccccc2Cl)c(C)c1NS(=O)(=O)c1cc(Cl)ccc1Cl 19642122 PXVIKOYKFKOSAD-UHFFFAOYSA-N 444.771 5.309 0 50 IKAA COc1ccccc1[C@@H]1c2[nH]c3ccccc3c2CCN1Cc1ccc(NC(C)=O)s1 19770584 HKAMHGCIIKWODY-RUZDIDTESA-N 431.561 5.344 0 50 IKAA O=C(Nc1ccc2oc(-c3c(F)c(F)c(F)c(F)c3F)nc2c1)c1cccc(Cl)c1 22228528 CTLYDVCRFHCXNW-UHFFFAOYSA-N 438.739 6.096 0 50 IKAA CC(C)Oc1cccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4F)CC3)cc2)c1 55545159 OICCHIPCMPXXNU-UHFFFAOYSA-N 447.554 5.187 0 50 IKAA Cc1c(C(=O)N[C@@H](C)c2ccc(N3CCCNC3=O)cc2)oc2c1ccc1ccccc12 239761233 CJFLULRJZIXYBT-KRWDZBQOSA-N 427.504 5.305 0 50 IKAA CC[C@H](CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 248293413 VGSSUFQMXBFFTM-YARNVVIISA-N 448.732 6.190 0 50 IKAA endogenous,in-man CC(C)(C)OC(=O)[C@H]1C[C@@H](NC(=O)c2cc(Oc3ccccc3)ccc2O)c2ccccc21 1875343081 PGZTWKAOJPKZPW-JTHBVZDNSA-N 445.515 5.485 0 50 IKAA COc1cccc(-c2cc(C(=O)N(Cc3ccc(-c4ccccc4F)s3)C(C)C)n[nH]2)c1 2325873597 MNLFAKOXIXVPKA-UHFFFAOYSA-N 449.551 6.004 0 50 IKAA CC1(C)C(=O)[C@](C)(Cc2ccc(Br)cc2)C(=O)O[C@H]1c1ccc(Cl)cc1 717938 BYYFUQKQRQJWGX-UWJYYQICSA-N 435.745 5.545 0 50 IKAA O=C(c1ccccc1)c1ccc(NC(=O)c2cccs2)c(NC(=O)c2cccs2)c1 857573 VHAWIZHHQIGOOF-UHFFFAOYSA-N 432.526 5.545 0 50 IKAA O=C(CCC(=O)OCc1ccc(Br)cc1)Nc1cccc(Cl)c1Cl 1117861 HTSDYQFODOUERC-UHFFFAOYSA-N 431.113 5.218 0 50 IKAA COc1ccc(S(=O)(=O)Nc2ccc(CSc3ccccc3)cc2C)cc1OC 1166874 YUUGTBLALKDHOJ-UHFFFAOYSA-N 429.563 5.105 0 50 IKAA O=C(Nc1cccc(Oc2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1)C1CCCCC1 1171006 OQTPGSQWDWLAMP-UHFFFAOYSA-N 440.499 5.798 0 50 IKAA O=C(Cn1c(-c2cscn2)nc2ccccc21)Nc1ccc(Oc2ccc(F)cc2)cc1 1172841 KDOSIQNZFVCMPS-UHFFFAOYSA-N 444.491 5.730 0 50 IKAA COc1ccc(C(=O)c2c(N)c(-c3nc(-c4ccccc4)cs3)c3ccccn23)cc1 1184605 GLORFIUCLIJSLD-UHFFFAOYSA-N 425.513 5.552 0 50 IKAA COc1ccc(-n2c(SCc3ccccc3C)nnc2-c2ccc(C(C)(C)C)cc2)cc1 2377775 KSBLULWWVSLOMG-UHFFFAOYSA-N 443.616 6.841 0 50 IKAA O=C(Nc1ccc(N2CCCC2)c(Cl)c1)c1cccc(-c2cc3ccccc3oc2=O)c1 2427200 XANTWXWLRMVTOY-UHFFFAOYSA-N 444.918 5.966 0 50 IKAA O=C(Nc1ccc2oc(-c3ccc(Br)cc3)nc2c1)c1ccc2c(c1)OCO2 2850966 PNXSTRSBCBCXTI-UHFFFAOYSA-N 437.249 5.238 0 50 IKAA CC(C)(C)c1ccc(C(=O)N2CCC(C(=O)N3CCC(Cc4ccccc4)CC3)CC2)cc1 12381672 SDHKXZGXEAOKEO-UHFFFAOYSA-N 446.635 5.318 0 50 IKAA COCc1ccc(CN2CCC[C@@H](C(=O)Nc3cccc(-c4cc5ccccc5[nH]4)c3)C2)o1 12441104 FPPXPTAGJUQXJI-OAQYLSRUSA-N 443.547 5.425 0 50 IKAA CC(C)[C@H](c1nc2ccccc2[nH]1)N1CC(O)=C(c2nc(-c3ccccc3)cs2)C1=N 252540361 PERTUKVDQKYVKM-OAQYLSRUSA-N 429.549 5.646 0 50 IKAA CC(C)[C@H]1CC[C@H](C)C[C@H]1O[P@](=O)(NC(C)(C)C)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C 263621499 BMFRSUUPDIARMS-ORHPQLPZSA-N 429.626 7.437 0 50 IKAA CCCCCOc1cc(C)c(C)cc1S(=O)(=O)N1CCN(c2c(C)cccc2C)CC1 1776004420 RKZBJBXXZRIKSH-UHFFFAOYSA-N 444.641 5.000 0 50 IKAA Cc1nc(-c2cccc(NC(=O)c3cc4cc(Br)ccc4oc3=O)c2)cs1 706304 RZYIKPGRKYYMJB-UHFFFAOYSA-N 441.306 5.240 0 50 IKAA aggregator O=C(NC(=S)Nc1cccc(NC(=O)c2ccco2)c1)c1ccc(-c2ccccc2)cc1 904308 FVTOAKQMAXOXPX-UHFFFAOYSA-N 441.512 5.326 0 50 IKAA COC(=O)c1c(C)[nH]c(C(=O)CSc2ncnc3sc(-c4ccccc4)cc23)c1C 952444 OTELWFJDRQGIKW-UHFFFAOYSA-N 437.546 5.065 0 50 IKAA COc1ccccc1NC(=O)c1cn(-c2ccccc2)nc1-c1cccc(Br)c1 1112279 GPFXVDZNUIABER-UHFFFAOYSA-N 448.320 5.563 0 50 IKAA CC(C)OC(=O)c1c(NC(=O)c2c(F)c(F)c(F)c(F)c2F)sc2c1CC[C@H](C)C2 2742157 MLISFKPMSWVNEE-QMMMGPOBSA-N 447.425 5.386 0 50 IKAA O=C(Nc1nn(Cc2ccccc2F)cc1Cl)c1cccc(COCC(F)(F)F)c1 2805317 MXVTYUJSDRFCSE-UHFFFAOYSA-N 441.812 5.055 0 50 IKAA Cc1cc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)ccc1NC(=O)c1ccco1 2850293 HIMCBVKUJDJAIS-CYBMUJFWSA-N 433.291 5.553 0 50 IKAA CCn1c(CCNC(=O)c2ccc(C)cc2)nnc1SCc1ccc(Cl)c(Cl)c1 2860565 CUAQSHUZDQUXDS-UHFFFAOYSA-N 449.407 5.178 0 50 IKAA Cc1ccc2nc(-c3cc(NC(=S)NC(=O)c4cccc(F)c4)ccc3Cl)oc2c1 2978633 FDMDFAFZDPFFSD-UHFFFAOYSA-N 439.899 5.723 0 50 IKAA Cc1cc(C2(c3cc(C)c(O)c4ncccc34)OC(=O)c3ccccc32)c2cccnc2c1O 3878354 KBNVZXWRVJSFSI-UHFFFAOYSA-N 448.478 5.273 0 50 IKAA O=C(Nc1ccc(I)cc1C(F)(F)F)c1ccc(Cl)cc1 9028755 KIKVWYPSSDMATP-UHFFFAOYSA-N 425.575 5.216 0 50 IKAA COc1ccc(-n2c(/C=C/c3cc(Br)ccc3O)nc3ccccc3c2=O)cc1 9035979 VPDHZCYOHAHXFK-AWNIVKPZSA-N 449.304 5.033 0 50 IKAA CC[C@@H](NC(=O)c1cc(C)nc2onc(-c3ccc4c(c3)OCO4)c12)c1ccc(C)cc1C 13641615 LMEZQRGJHPOEIT-HXUWFJFHSA-N 443.503 5.425 0 50 IKAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)NCc1ccc(Cl)cc1 17097305 BLUYGVNEKMKUQI-UHFFFAOYSA-N 430.982 5.732 0 50 IKAA N[C@@H](C(=O)Nc1ccc(N2CCCCC2)c2ncccc12)c1ccc(-c2ccccc2)cc1 1875352219 XQVFYBHZWYSECV-AREMUKBSSA-N 436.559 5.531 0 50 IKAA COc1cc(NC(=O)c2ccccc2)c(Cl)cc1NC(=O)c1ccc(Cl)c(Cl)c1 993543 FWJMTUHORWZHNY-UHFFFAOYSA-N 449.721 6.160 0 50 IKAA COC(=O)c1cc(NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)cc(C(=O)OC)c1 1186023 DRYFJLUSUYMKCF-UHFFFAOYSA-N 448.258 5.079 0 50 IKAA Cc1cccc(C(=O)N[C@H](Oc2ccc(Br)cc2)C(Cl)(Cl)Cl)c1 1480448 OQWGWNQIUZTRCK-OAHLLOKOSA-N 437.548 5.263 0 50 IKAA CCCCC(=O)Nc1ccc(NC(=O)c2cc(Br)ccc2Cl)cc1OC 2819311 LBXKASLFTDMNTQ-UHFFFAOYSA-N 439.737 5.492 0 50 IKAA COc1ccc(CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CC[C@H](C)C4)cc1 2895471 XFJVJDABWUYLTP-INIZCTEOSA-N 448.613 5.873 0 50 IKAA Cc1c(NC(=O)c2cccc(Br)c2)cccc1-c1nc2cc(Cl)ccc2o1 2974255 MKWYZLZQCZHPPF-UHFFFAOYSA-N 441.712 6.471 0 50 IKAA Cc1cccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C)cc(C)c4o3)ccc2C)c1 2991101 SSPHAHKYPAJULC-UHFFFAOYSA-N 429.545 5.855 0 50 IKAA Cc1oc2ccc(OCC(=O)c3ccc(Br)cc3)cc2c1C(=O)OC(C)C 4200957 ZNLLJSIFGILEAC-UHFFFAOYSA-N 431.282 5.331 0 50 IKAA biogenic Cc1ccc(C(=O)[C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccccc4)=NN23)cc1 13616383 LHPLRBDMNKVZTA-ZJSXRUAMSA-N 447.332 5.510 0 50 IKAA O=C(Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1)C(c1ccccc1)c1ccccc1 17112566 VYOKIQDZKJLLHF-UHFFFAOYSA-N 428.601 6.382 0 50 IKAA CC(C)Oc1ccc(NC(=O)c2ccccc2OC(=O)C23CC4CC(CC(C4)C2)C3)cc1 22015412 KDYRZZDLHVIQKK-UHFFFAOYSA-N 433.548 5.848 0 50 IKAA CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(-n2cccn2)cc1 146590732 MTMFQUDUQHVYLM-UHFFFAOYSA-N 427.508 6.001 0 50 IKAA CCC(=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 253498415 CCORPVHYPHHRKB-MMDNQHQTSA-N 442.728 8.350 0 50 IKAA biogenic CC(=O)[C@@H]1[C@H](c2ccc(N(C)C)cc2)C[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 253499075 CNXPKARYBROKAV-SHIPRYBZSA-N 435.652 5.975 0 50 IKAA biogenic COc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2ccc3ccccc3c2)cc1 824692989 ISVPWOFCWFWBKU-UHFFFAOYSA-N 433.511 5.631 0 50 IKAA Cc1cc(=O)c(-c2nc(Cc3ccccc3F)nn2CCCc2ccccc2)cn1C1CC1 1875349178 PLAJFRHXKNZPJX-UHFFFAOYSA-N 442.538 5.113 0 50 IKAA Cc1ccc(C(=O)Nc2nnc(-c3ccc(Oc4ccc(Cl)c(C)c4)cc3)s2)cc1 2050024843 CSUYNGBXGADVHY-UHFFFAOYSA-N 435.936 6.520 0 50 IKAA CC(=O)Nc1ccc(C(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)o2)cc1 938758 ZNFJNUZIIJVPDP-UHFFFAOYSA-N 428.513 5.942 0 50 IKAA O=S(=O)(c1ccc(F)cc1)c1nc(-c2ccco2)oc1NCc1ccccc1Cl 1052886 KEGNYLCVIRZMIE-UHFFFAOYSA-N 432.860 5.172 0 50 IKAA CCC(=O)Nc1ccc(Cl)c(NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)c1 1140598 BTQWYXFCLJNESN-UHFFFAOYSA-N 437.710 6.508 0 50 IKAA Cc1c(NC(=S)NC(=O)c2ccc(OC(C)C)cc2)cccc1-c1nc2ncccc2o1 1172406 RGEHHESWICZCQQ-UHFFFAOYSA-N 446.532 5.112 0 50 IKAA CC[C@H](C)c1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 1236622 KVHYVNYSIHRMFU-SFHVURJKSA-N 438.549 5.018 0 50 IKAA CCCCCCc1cc2c3c(c(=O)oc2cc1OCc1cc(C(=O)OC)oc1C)CCC3 1902672 BBGQJPFJAQROJF-UHFFFAOYSA-N 438.520 5.672 0 50 IKAA Cc1ccc(-c2ccc(OC(=O)c3ccccc3I)c(C)c2)cc1 2062738 NXKZKEWNFGQDAU-UHFFFAOYSA-N 428.269 5.794 0 50 IKAA Cc1cc(C)c2oc(-c3cccc(NC(=S)NC(=O)c4ccc(F)cc4)c3C)nc2c1 2122047 DVFSAUQIGXZYJG-UHFFFAOYSA-N 433.508 5.686 0 50 IKAA Cc1sc2ncn3nc(COc4ccc5cc(Br)ccc5c4)nc3c2c1C 2808138 WUNARLZIECMAGF-UHFFFAOYSA-N 439.338 5.451 0 50 IKAA CC[C@@H](Sc1nnc(-c2ccccc2)n1-c1ccccc1)C(=O)Nc1ccc(Cl)cc1 2835278 AXUKQJYHZPITAZ-OAQYLSRUSA-N 448.979 6.097 0 50 IKAA COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=S)NC(=O)c1ccco1 2845122 JTMVGLKMQBDUKU-UHFFFAOYSA-N 435.505 5.347 0 50 IKAA O=C(Nc1ccc(N2CCCCC2)cc1)c1cc(I)ccc1Cl 2936317 PAPLVTBJSPLRFZ-UHFFFAOYSA-N 440.712 5.187 0 50 IKAA O=C(/C=C/c1ccccc1)N[C@H](Sc1nc2ccccc2o1)C(Cl)(Cl)Cl 3121428 ZYJRIPXKWRNNLE-SIFUEBAJSA-N 427.740 5.446 0 50 IKAA O=C(C[C@@H](c1cccc(Br)c1)[C@H]1CCCCCCC1=O)c1ccc(Cl)cc1 4531630 OEYRDILRYYMBQV-RTWAWAEBSA-N 447.800 6.999 0 50 IKAA O=C(Nc1ccc(Cc2ccc(NC(=O)NC3CCCCC3)cc2)cc1)NC1CCCCC1 5758403 SGXPOLBQSKXTKY-UHFFFAOYSA-N 448.611 6.186 0 50 IKAA Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCc2ccccc2C(F)(F)F)cc1C 8414455 SZYGTETXSNZVHG-BKUYFWCQSA-N 442.437 5.003 0 50 IKAA COc1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2ccc(Cl)cc2)N2N=CNC2=N3)cc1 9495830 ZHUAVJIBMUZNCL-BJKOFHAPSA-N 442.906 5.153 0 50 IKAA COC(=O)c1ccc(CN2CCC(n3c(C4CCCCC4)nc4cccnc43)CC2)cc1 11783546 RKUUEVVCAVRCEH-UHFFFAOYSA-N 432.568 5.103 0 50 IKAA CCOc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2ccc(NC(C)=O)s2)cc1 12712522 DLNXCOSYMBRHNT-AREMUKBSSA-N 445.588 5.734 0 50 IKAA COc1ccc(NC(=O)/C=C\c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)cc1 15836569 QGIYEQYJTDMZOH-YVLHZVERSA-N 425.488 5.208 0 50 IKAA Oc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2ccc(Oc3ncccn3)cc2)c1 23340364 OAUMHXKMAQMYML-HHHXNRCGSA-N 448.526 5.604 0 50 IKAA Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4cccc5ccccc45)cc3)nn2)c(C)c1C 72442535 UMLTYYQKFDNUKT-UHFFFAOYSA-N 448.530 5.737 0 50 IKAA CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccco2)N3)C1 100619426 WLNPPJZIDCKHHE-QCBOUXAHSA-N 436.478 5.177 0 50 IKAA COc1ccc(-c2noc(-c3ccccc3NC(=O)[C@@H]3C[C@H]3c3ccc(Cl)cc3)n2)cc1 1857799019 KFMTWHCBAHKKFT-LEWJYISDSA-N 445.906 5.808 0 50 IKAA CC(=O)c1ccc(N2CC[C@H](NC(=O)C[C@@H]3CCC[C@@H]4CCCC[C@H]43)C3(CCC3)C2)nc1 1875337263 VEYPXXSLFKXGSZ-ZQRMPTRQSA-N 437.628 5.146 0 50 IKAA O=C(O)c1cc2c(/C=C/c3nc(O)c4cc(Br)ccc4n3)cccc2s1 1875353467 UFLGDYXWJUKXKC-QPJJXVBHSA-N 427.279 5.181 0 50 IKAA CCOC(=O)c1c(-c2ccccc2)oc2ccc(OCC(=O)c3ccc(OC)cc3)cc12 637197 CUPOVIKTGQJYFH-UHFFFAOYSA-N 430.456 5.547 0 50 IKAA biogenic O=C(CSc1nc2c(c(C(F)(F)F)n1)CCCC2)Nc1cccc(Cl)c1Cl 1051935 VXVLVCPMTKEITD-UHFFFAOYSA-N 436.286 5.412 0 50 IKAA COc1cc(NC(=O)COc2ccc(C(C)C)cc2)ccc1-c1cc2ccccc2oc1=O 1065993 APEJSMLQSKCTHH-UHFFFAOYSA-N 443.499 5.610 0 50 IKAA CC[C@@H]1CCCCN1C(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl 1104367 JLJRZKJHRJTXHG-LLVKDONJSA-N 442.894 5.535 0 50 IKAA CC(C)Cn1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1ccc(Cl)cc1 1139431 YINSMMUNAJIPCZ-UHFFFAOYSA-N 435.380 5.639 0 50 IKAA COc1ccc(-n2c(SCc3ccc(C)cc3)nnc2-c2ccc(C(C)(C)C)cc2)cc1 1759497 JNGAAEFONWYISJ-UHFFFAOYSA-N 443.616 6.841 0 50 IKAA COc1cc2oc(-c3ccc(O)cc3O)c(CC=C(C)C)c(=O)c2c(O)c1/C=C/C(C)C 1763468 KRGDFVQWQJIMEK-RMKNXTFCSA-N 436.504 5.763 0 50 IKAA endogenous,in-man O=c1oc2ccccc2c2c1[C@H](c1ccc(Cl)cc1Cl)Nc1ccc3ccccc3c1-2 2060638 NEAOPFRUFFXGOI-VWLOTQADSA-N 444.317 7.435 0 50 IKAA CCc1c(C)sc(NC(=S)Nc2ccc(OCc3ccccc3)cc2)c1C(=O)OC 2858660 HWVDHRNNPCTEKA-UHFFFAOYSA-N 440.590 5.793 0 50 IKAA COc1ccccc1C(=O)NC(=S)Nc1cccc(-c2nc3cc(C)cc(C)c3o2)c1C 2982443 JQWLOLDUAYYYJA-UHFFFAOYSA-N 445.544 5.555 0 50 IKAA CCCCOc1cccc(C(=O)NC(=S)Nc2cc(Cl)c(Cl)cc2Cl)c1 2987043 RKWOOJAEWXAICR-UHFFFAOYSA-N 431.772 5.953 0 50 IKAA O=C(Nc1nc(-c2ccc(Br)cc2)cs1)c1sc2ccccc2c1Cl 2999646 ZEECEKNSPWOGSF-UHFFFAOYSA-N 449.782 6.693 0 50 IKAA COc1ccc2ccccc2c1-c1c(OC)c(I)cc2ccccc12 3123178 BTIXVVJCDRWNTH-UHFFFAOYSA-N 440.280 6.282 0 50 IKAA O=C(COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)N1CCC(c2ccccc2)CC1 4779428 HCQBLIXUEFKWRV-UHFFFAOYSA-N 429.604 5.939 0 50 IKAA Oc1c(C2=NCCCCC2)c2nc(-c3ccc(Br)cc3)cn2n1-c1ccccc1 5318459 IGGBRLUTDZEXSJ-UHFFFAOYSA-N 449.352 5.623 0 50 IKAA O=C(Nc1ncc(Cc2ccccc2Cl)s1)c1ccc(CSc2ccccc2)o1 8951758 CKKMMGCGRMYHRQ-UHFFFAOYSA-N 440.977 6.525 0 50 IKAA Cc1nc([C@H](C)NCc2cn(-c3ccc(F)cc3F)nc2-c2ccccc2C)c(C)s1 11842748 TVCGGJHUWFVWQL-HNNXBMFYSA-N 438.547 6.050 0 50 IKAA O=C(c1ccccn1)N(C1CC1)[C@H](Cc1ccccc1)C1CCN(C[C@H]2CC=CCC2)CC1 12281345 YKEKAGAVKIKMBH-RBJSKKJNSA-N 443.635 5.366 0 50 IKAA Cc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2csc3nc(C)cn23)c1 12316790 VYVYHOLXMWQCRI-HSZRJFAPSA-N 426.545 5.282 0 50 IKAA Cc1cc(-c2ccc(Cl)cc2)nc(SCC(=O)Nc2cccc(Cl)c2Cl)n1 14186427 PLNOGYWJBHYVOL-UHFFFAOYSA-N 438.767 6.143 0 50 IKAA COc1ccc(-c2cnc3ccccc3n2)cc1NC(=O)c1ccc2nc(C)c(C)nc2c1 16488445 ADQMZTIFQYJPEA-UHFFFAOYSA-N 435.487 5.118 0 50 IKAA Cc1ccc(Cl)cc1NC(=O)CCn1ccc(C(=O)Nc2cc(Cl)ccc2C)n1 20617274 MPZAPHHBBJZPQA-UHFFFAOYSA-N 431.323 5.088 0 50 IKAA c1cn(-c2ccc(N(c3ccc(-n4ccnc4)cc3)c3ccc(-n4ccnc4)cc3)cc2)cn1 202081281 XXDCQSZBEIDWSY-UHFFFAOYSA-N 443.514 5.714 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC=C3[C@H]2CC[C@]2(C)[C@H]3CC[C@@H]2[C@H](C)CC[C@H](C)C(C)C)C1 257357636 PDHBBLKLYCTOIR-PCVPJLHVSA-N 442.728 8.206 0 50 IKAA N[C@@H](C(=O)Nc1ccc(-c2cc(C(F)(F)F)n[nH]2)cc1)c1ccc(-c2ccccc2)cc1 1875351911 NKIDTEAFDXEUMY-JOCHJYFZSA-N 436.437 5.401 0 50 IKAA O=c1c2cnn(-c3ccccc3)c2nc(-c2ccccc2)n1-c1ccc(Br)cc1 752753 JMEWNABJMKGPPW-UHFFFAOYSA-N 443.304 5.001 0 50 IKAA CCOC(=O)c1c(NC(=O)c2cc(Cl)cc(Cl)c2OC)sc2c1CCCC2 754171 DTNFBKVLZXFPAI-UHFFFAOYSA-N 428.337 5.371 0 50 IKAA CCOc1ccc(C2=Cc3cc(OC)c(OC)cc3[C@H](C(Cl)(Cl)Cl)O2)cc1 838863 FCBORSFOJOYKLE-LJQANCHMSA-N 429.727 6.042 0 50 IKAA biogenic CCOc1ccccc1NC(=O)[C@@H](C)Oc1ccc(C(=O)Nc2ccccc2Cl)cc1 937765 HJOUPIXGNPZFQH-MRXNPFEDSA-N 438.911 5.397 0 50 IKAA COc1cc(C)ccc1OCCCn1c(-c2ccc(Cl)cc2)nc2ccccc2c1=O 1792499 NTFBRTGANCMBEA-UHFFFAOYSA-N 434.923 5.503 0 50 IKAA Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4cc(Cl)ccc4C)c3n2)cc1 2770274 IHDFGVVTLNUACB-UHFFFAOYSA-N 426.854 5.856 0 50 IKAA COc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(C)cc(C)c4o3)c2)cc1 2982319 FFJVUHYNFOSGDQ-UHFFFAOYSA-N 431.517 5.247 0 50 IKAA CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccc(F)cc3)c2C(=O)N2CCCCC2)C1 2984899 SFRMKZKTEDBWKD-KRWDZBQOSA-N 442.600 5.917 0 50 IKAA COc1ccccc1NC(=O)c1cc2cc(C3(O)CCN(CC(C)(C)C)CC3)ccc2o1 12278732 BQBPIMWCPDJYBR-UHFFFAOYSA-N 436.552 5.023 0 50 IKAA CC[C@H](NC(=O)CC[C@@]1(Cc2ccc(-c3ccccc3)cc2)CCC(=O)N1)c1cccs1 12455076 CKKNHAVOCSPQIU-HOFKKMOUSA-N 446.616 5.654 0 50 IKAA Cc1ccc(-n2ncc3c2CCC[C@@H]3NCc2ccc(Oc3ncccn3)cc2)cc1C 12592393 SOSXFRZVDPDKPE-DEOSSOPVSA-N 425.536 5.239 0 50 IKAA CC1(C)CCC(C)(C)c2cc3c(cc21)Sc1ccccc1N=C3c1ccc(C(=O)O)cc1 13775912 PFGCWQPTOKPRRK-UHFFFAOYSA-N 441.596 7.368 0 50 IKAA in-vitro O=C(Nc1ccccc1)Nc1ccc(-c2ccc(C(=O)[C@H]3CCC[C@@H]3C(=O)O)cc2)cc1 14974425 BOZRFEQDOFSZBV-GOTSBHOMSA-N 428.488 5.681 0 50 IKAA in-vitro COc1cccc(-c2nc3cc(SC)ccc3cc2CN(C(=O)[C@H]2CCCO2)C2CC2)c1 14996742 RBBLZHQMGWTAKM-XMMPIXPASA-N 448.588 5.302 0 50 IKAA O[C@@H](C[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1)c1ccccc1 15771323 HIWACAWXLCCNCU-HKBQPEDESA-N 428.555 6.709 0 50 IKAA CCc1ccc(-c2cc(C(=O)Nc3cccnc3)c3cc(Br)ccc3n2)s1 17101957 SNSRYJFSAFJJBA-UHFFFAOYSA-N 438.350 5.936 0 50 IKAA Cc1cccc(CSCc2nnc(NC(=O)Nc3ccc(Cl)cc3Cl)s2)c1 17147539 ZWZJUUBXRRPCQX-UHFFFAOYSA-N 439.393 6.231 0 50 IKAA O=C(Nc1ncn(Cc2ccc(Cl)cc2)n1)Nc1ccc(Br)cc1Cl 19633101 NDHFIENPFYGCLJ-UHFFFAOYSA-N 441.116 5.040 0 50 IKAA COc1ccc(Cl)cc1NC(=O)CC[C@@H]1CCCN(c2ccc(C(F)(F)F)cn2)C1 20599548 IZAIEQFTJLPDQY-AWEZNQCLSA-N 441.881 5.398 0 50 IKAA CCOP(=O)(OCC)[C@@H](Nc1cccc(C(F)(F)F)c1)c1c[nH]c2ccccc12 22014845 CTAHOYADXDBNCI-LJQANCHMSA-N 426.375 6.564 0 50 IKAA Ic1ccc2sc3ccc(I)cc3c2c1 34080155 JUMCSMONVKDUIB-UHFFFAOYSA-N 436.055 5.264 0 50 IKAA CCCCCC[C@](C)(CC)C(=O)N[C@H]1C[C@@H]2CN(c3ncnc4c3SCCC4)C[C@@H]2C1 1875337249 UWLOVQKLXGPZCP-OZAHESQGSA-N 444.689 5.233 0 50 IKAA Cc1c(C(=O)Nc2ccccc2)c(C(=O)Nc2ccc(Cl)cc2)nn1-c1ccccc1 638944 QHVCVIQHBSUEQM-UHFFFAOYSA-N 430.895 5.339 0 50 IKAA Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4cccc(C(F)(F)F)c4)c3n2)cc1 649064 QVKOIOCBOOMWLD-UHFFFAOYSA-N 446.379 5.913 0 50 IKAA CCn1ncc(/C=C/C(=O)Nc2c(C)nn(Cc3ccc(Cl)cc3Cl)c2C)c1C 656830 LDFMBRATPCNHEC-VQHVLOKHSA-N 432.355 5.032 0 50 IKAA COc1ccc(NC(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)o2)cc1OC 1125759 YTRMCPZDMLZPSR-UHFFFAOYSA-N 446.528 5.757 0 50 IKAA CCC(=O)N(c1ccc(Br)cc1)c1nc(-c2ccc(C)cc2)c(CC)s1 2839867 OLJOJADNWGNJCG-UHFFFAOYSA-N 429.383 6.518 0 50 IKAA CC1(C)Cc2ccccc2C(CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)=N1 4442138 DMYHCRMUEVZSRN-UHFFFAOYSA-N 436.584 6.122 0 50 IKAA COc1ccc2cc(-c3n[nH]cc3CN[C@H](c3ccncc3)c3ccc(C)cc3)ccc2c1 11936240 MBXJDWNCMLQIGW-MHZLTWQESA-N 434.543 5.821 0 50 IKAA Cc1nc([C@H](C)n2cnc3sc4c(c3c2=O)CC[C@@H](NC2CCCCCC2)C4)cs1 12218465 HDXCYOOUYHQURO-WMLDXEAASA-N 442.654 5.002 0 50 IKAA O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)c1ccc(Br)cc1 12249591 PDBZVNNEAUBEIZ-UHFFFAOYSA-N 439.718 5.040 0 50 IKAA CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(C(=O)Nc2ccc(Cl)cc2C)CC1 12442829 NOGQBTJRUZZYBB-UHFFFAOYSA-N 449.378 5.722 0 50 IKAA O=C(CCCc1ccccc1)Nc1ccnn1C1CCN(Cc2c[nH]c3ccccc23)CC1 15071799 YIKJOOIXOXQYNE-UHFFFAOYSA-N 441.579 5.163 0 50 IKAA CC(C)n1cc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2c[nH]nc2-c2ccccc2)cn1 19228183 GAVXJWOHOFYYSG-HHHXNRCGSA-N 436.563 5.483 0 50 IKAA COc1ccc(-c2cc(C(F)F)c3c(=O)[nH]c(=S)n(C4CCCC4)c3n2)cc1OC 20615442 ZSXKKOLPKFFZQW-UHFFFAOYSA-N 433.480 5.191 0 50 IKAA Fc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3C2CCCCC2)cc1 25572864 WYFMNELGVJKICS-UNMCSNQZSA-N 429.333 6.038 0 50 IKAA Cc1ccccc1[C@@H]1CN(C(=O)c2csc(-c3cccc(C(F)(F)F)c3)n2)CCO1 170639083 GESSGUVGOYOHPM-IBGZPJMESA-N 432.467 5.351 0 50 IKAA COc1ccc(OC)c(C2=NN(C(=O)c3ccco3)[C@@H](c3c(F)cccc3Cl)C2)c1 241587790 OXFRHENOXCISEU-GOSISDBHSA-N 428.847 5.081 0 50 IKAA O=C1C[C@@H](c2c(Cl)nc3sccn23)c2cn(Cc3ccccc3)c3cccc(c23)N1 263588702 XKDUSTMQJRPONJ-OAHLLOKOSA-N 432.936 5.526 0 50 IKAA CCSc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2cccc(Cl)c2)cc1 823426681 ORGIKWGGSICNIK-UHFFFAOYSA-N 447.991 6.235 0 50 IKAA O=C(NC[C@H]1c2ccccc2CCN1CCCOc1cccc2ccccc12)C1=CCCC1 1776003159 CVXGJQAHHPXOAB-MHZLTWQESA-N 440.587 5.435 0 50 IKAA Cc1ccccc1C(F)(F)CNC(=O)c1csc(Cc2cccc(C(F)(F)F)c2)n1 2332238671 HINUYKCIMBZCSH-UHFFFAOYSA-N 440.437 5.583 0 50 IKAA Cc1nc(CSc2nc3scc(-c4ccco4)c3c(=O)n2-c2ccccc2)cs1 1105088 ZXZKNVJBJKATRI-UHFFFAOYSA-N 437.571 5.764 0 50 IKAA COc1nnc(-c2ccc(N3CCCCC3)c(NC(=O)c3cccs3)c2)c2ccccc12 1112340 UDZIFDJYWVWDJN-UHFFFAOYSA-N 444.560 5.610 0 50 IKAA Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3c(-c4ccccc4)noc3C)cc2)cc1 1114563 DSQVCPNEJOKTCE-UHFFFAOYSA-N 447.516 5.012 0 50 IKAA CC[C@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cccnc4)cc3)nc2c1 1117741 PAOZJMMIAKHOML-HNNXBMFYSA-N 430.533 5.530 0 50 IKAA COc1cc(C(=O)Nc2ccc(-c3nc4cc(C(C)C)ccc4o3)cc2)cc(OC)c1OC 1143618 HOZIDALZZYEZOT-UHFFFAOYSA-N 446.503 5.896 0 50 IKAA CC(C)C[C@@H](C(=O)Nc1ccccc1Cl)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 1176055 ACLDRWOHNQTWPV-KRWDZBQOSA-N 439.726 5.296 0 50 IKAA Fc1ccccc1[C@@H]1C2=C(N=C3N=CNN31)c1ccccc1O[C@H]2c1ccc(Cl)cc1 2255210 YJBQGLCXKUHLRD-PKTZIBPZSA-N 430.870 5.283 0 50 IKAA O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2cccc(O)c2)N1Cc1ccc(F)cc1 2704255 DZSVSTJAWZYEDK-OAQYLSRUSA-N 435.838 5.037 0 50 IKAA CCCn1c2ccccc2c2nnc(SCC(=O)Nc3cccc4ccccc34)nc21 2775871 JYHBTOBMNPWKQY-UHFFFAOYSA-N 427.533 5.274 0 50 IKAA Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2C)c1 2835286 RBEFBEYKRCHVEA-UHFFFAOYSA-N 444.988 5.210 0 50 IKAA Fc1ccccc1[C@@H]1C2=C(N=C3NC=NN31)c1cc(Cl)ccc1O[C@@H]2c1ccccc1 2917964 SICBCJXSZQBNOK-DHIUTWEWSA-N 430.870 5.283 0 50 IKAA CC1(COc2ccc(CN(C(=O)c3cccc(-c4ccc(F)cc4)c3)C3CC3)cc2)COC1 12191499 JLFNNAHDXZCNFV-UHFFFAOYSA-N 445.534 5.713 0 50 IKAA COCc1cc(C)nc2sc(C(=O)c3ccccc3)c(NC(=O)c3ccccc3OC)c12 12445354 DRDDYYFQUUJONK-UHFFFAOYSA-N 446.528 5.243 0 50 IKAA O=C(c1ccc(Cl)cc1OC1CCN(Cc2c(F)cccc2F)CC1)N1CCCCC1 12712670 HZVJWRVTNBUYTN-UHFFFAOYSA-N 448.941 5.288 0 50 IKAA Cc1ccc(C2=NN3[C@@H](C(=O)c4ccc(Cl)cc4)Oc4ccc(Cl)cc4[C@H]3C2)cc1 13616485 OJFLUQGUAZPQCU-ZJSXRUAMSA-N 437.326 6.054 0 50 IKAA O=C(C1CCC1)N1CCOc2c(cc(-c3cccs3)cc2O[C@@H]2CCc3ccccc32)C1 14988584 NANDBRRULJIZCZ-HSZRJFAPSA-N 445.584 6.003 0 50 IKAA CC12c3ccccc3C(C)(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]12 16606281 RKZBOHIBGCUVEA-PJYWLYPCSA-N 448.349 5.738 0 50 IKAA COc1cc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2c(C)nn(C)c2Cl)ccc1F 20255652 JVDMQFHCQTYUCD-QHCPKHFHSA-N 438.934 5.159 0 50 IKAA CCc1cccc(NC(=O)Nc2ccc(Nc3ccc(-n4nc(C)c(C)c4C)nn3)cc2)c1 72441505 VCIJMOZAHMLNOU-UHFFFAOYSA-N 441.539 5.538 0 50 IKAA C[C@H]1CN(CC2(CN3C[C@H](c4ccsc4)O[C@H](C)C3)CCC2)C[C@H](c2ccsc2)O1 328596144 VBNMDIBAJVSUIU-IYRWYFENSA-N 446.682 5.204 0 50 IKAA Cc1c(F)cccc1-n1cc([C@H]2CCN(C(=O)c3ccccc3CC(C)(C)C)[C@@H](C)C2)nn1 1875337440 ZZXGUHDVZREVHJ-ICSRJNTNSA-N 448.586 5.712 0 50 IKAA CCOC(=O)c1cnc(N[C@@H](c2ccccc2C)C2CCC(C)CC2)nc1C(F)(F)F 1875343537 MMHXCEHLDFLIPG-GSQSYGFSSA-N 435.490 5.960 0 50 IKAA O=C(Nc1ccc(F)c(Cl)c1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1cccs1)N2 674649 IEYCDARLMVPTPC-WFASDCNBSA-N 444.841 5.650 0 50 IKAA COc1ccc([C@H]2CC(c3ccc(Br)cc3)=Nc3ccccc3N2C(C)=O)cc1 1057911 WPMCTZAURKZCDF-XMMPIXPASA-N 449.348 6.076 0 50 IKAA Cc1ccc(CN(c2ccc(C(=O)Nc3ccc(C)c(Cl)c3)cc2)S(C)(=O)=O)cc1 1139322 XFHUDLYXKYAUMX-UHFFFAOYSA-N 442.968 5.175 0 50 IKAA Cc1cc2nc(-c3ccc(C)c(NC(=O)c4ccc(Br)o4)c3)oc2cc1C 1212352 AHKLQYSOEPFOPH-UHFFFAOYSA-N 425.282 6.028 0 50 IKAA Cc1ccc(NC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)c(C)c1 1220620 MTGICUMRDRCISG-UHFFFAOYSA-N 442.968 5.099 0 50 IKAA Cc1ccc(C(C)C)cc1NC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O 1738691 QJMIFMQFPNULTJ-UHFFFAOYSA-N 435.134 6.683 0 50 IKAA Cc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(Cl)ccc4o3)c2C)cc1C 2052368 WZBIIEMIXSEKES-UHFFFAOYSA-N 449.963 6.200 0 50 IKAA Cc1ccc(-n2c(SC[C@H]3CCCCO3)nc3sc4c(c3c2=O)CCCC4)cc1 2395055 FCPMTWDBBZKLAU-QGZVFWFLSA-N 426.607 5.296 0 50 IKAA O=C1OC(c2ccccc2)=N/C1=C/c1ccccc1OCCCOc1ccccc1Cl 2823668 SIOHGHVCCTZPKM-HEHNFIMWSA-N 433.891 5.532 0 50 IKAA Cc1ccccc1N[C@@H]1C[C@@H](C)N(C(=O)c2ccc(Br)cc2)c2c(C)cccc21 2922571 MHJVEHNFEZGYDV-WZONZLPQSA-N 449.392 6.658 0 50 IKAA Cc1cc(C)c2oc(-c3cccc(NC(=O)COc4ccc(Cl)cc4C)c3C)nc2c1 2982211 AWSYVZOLCNQRHG-UHFFFAOYSA-N 434.923 6.399 0 50 IKAA Clc1ccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccccc4)=NN32)cc1 8399833 IOTFSPZKZUXBDY-IFMALSPDSA-N 429.734 6.889 0 50 IKAA Cc1ccccc1NC(=O)c1oc2c(c1C)-c1nn(Cc3cccc(Cl)c3)cc1CC2 8588555 KNTTYDSOBRXAAO-UHFFFAOYSA-N 431.923 5.813 0 50 IKAA COC(=O)c1ccc(-c2nc(CN3CCC(Oc4ccc(Cl)cc4)CC3)c(C)o2)cc1 12228844 YYAPEYRNLSIJGV-UHFFFAOYSA-N 440.927 5.133 0 50 IKAA COc1ccc(N[C@H]2CCCN(C(=O)c3ccccc3-c3ccccc3F)C2)cc1OC 12448412 HIBIMOTXVNAYIC-IBGZPJMESA-N 434.511 5.227 0 50 IKAA Clc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccccc2)N2NC=NC2=N3)c(Cl)c1 19892143 PNEVKSZDOBTZKD-DHIUTWEWSA-N 447.325 5.798 0 50 IKAA Cc1ccc(C(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCCC4)cc1 25579891 OHYSHEIEEVNTGR-UHFFFAOYSA-N 446.597 5.609 0 50 IKAA CC(C)c1cccc2c(-c3ccccc3)cc(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)nc12 28228318 LSGNKLDHMQVTEK-UHFFFAOYSA-N 432.523 7.386 0 50 IKAA in-vitro O=C1[C@H]2[C@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@H]2C(=O)N1c1cccc2cccnc12 239415213 TZTZHUYTZKHNCN-NLJWQWLVSA-N 430.507 5.478 0 50 IKAA Cc1ccc(C2=NN3[C@H](c4cccs4)Oc4ccc(Br)cc4[C@H]3C2)cc1 245377592 NBAXVZLVEBDJEJ-NQIIRXRSSA-N 425.351 6.061 0 50 IKAA O=c1c(Oc2ccccc2F)coc2cc(OCc3cnn(-c4ccccc4)c3)ccc12 625516 RADNKLBVSKQCFE-UHFFFAOYSA-N 428.419 5.489 0 50 IKAA O=C(COc1ccc2ccccc2c1Br)Nc1ccc(Cl)c(Cl)c1 671256 KBMYJAIGJCQYMX-UHFFFAOYSA-N 425.109 5.927 0 50 IKAA COc1cc(NC(=O)c2c(-c3c(F)cccc3Cl)noc2C)c(OC)cc1Cl 869322 MJDOQRXNTHEXCH-UHFFFAOYSA-N 425.243 5.365 0 50 IKAA Cc1ccc(C)c2sc(NC(=O)c3cc(I)ccc3Cl)nc12 1064796 BOIFMQIILFYALU-UHFFFAOYSA-N 442.709 5.423 0 50 IKAA O=C(Nc1ccc2oc(-c3cccc(Br)c3)nc2c1)C(Cl)(Cl)Cl 1185772 JSTSGXOZFSSVBJ-UHFFFAOYSA-N 434.504 5.566 0 50 IKAA CC(C)(C)c1ccc2oc(-c3ccc(-c4nc5cc(C(C)(C)C)ccc5o4)s3)nc2c1 1601800 AIXZBGVLNVRQSS-UHFFFAOYSA-N 430.573 7.960 0 50 IKAA biogenic CC(C)c1ccc([C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 2529044 DMJJRJTVYCLVAS-RUZDIDTESA-N 429.516 5.865 0 50 IKAA O=C(C[C@H](c1cccc(Br)c1)[C@H]1CCCCCCC1=O)c1ccc(Cl)cc1 2546827 OEYRDILRYYMBQV-NHCUHLMSSA-N 447.800 6.999 0 50 IKAA O=C(NCc1ccccc1Cl)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1 2836257 JTPIGQAAOVBDTF-UHFFFAOYSA-N 432.951 5.176 0 50 IKAA Cc1cc(C)cc(C(=O)NC(=S)Nc2ccc(-c3cc4ccccc4oc3=O)cc2)c1 2857368 IHKDBKFJPCGNIE-UHFFFAOYSA-N 428.513 5.204 0 50 IKAA COc1ccc(CNC(=O)c2c(C)c(-c3ccccc3)nc3ccc(Cl)cc23)cc1OC 2867857 MZJSOFIBGVWIAV-UHFFFAOYSA-N 446.934 5.811 0 50 IKAA COc1c(Cl)cc(C(=O)Nc2cc(-c3nc4ccccc4o3)ccc2C)cc1Cl 2980028 FUGNMDSOZOAEFL-UHFFFAOYSA-N 427.287 6.371 0 50 IKAA Cc1c(OS(=O)(=O)c2ccc(Cl)cc2)ccc2c(-c3ccccc3)cc(=O)oc12 2988412 FREHDMJHTDWVOE-UHFFFAOYSA-N 426.877 5.190 0 50 IKAA Cc1ccc(NC(=O)c2ccccc2I)c(C(=O)c2ccccc2)c1 3181707 MXJCJQZLIMGRIB-UHFFFAOYSA-N 441.268 5.083 0 50 IKAA COc1cccc(-c2cc(C(=O)Nc3cnn(Cc4ccc(Cl)cc4Cl)c3)no2)c1 8592825 QTUFACPBCVIMFC-UHFFFAOYSA-N 443.290 5.154 0 50 IKAA O=C(NCc1ccccc1C(F)(F)F)[C@H]1CC12CCN(CCCc1ccccc1)CC2 12039757 WLJQAUZVKGOEJA-JOCHJYFZSA-N 430.514 5.057 0 50 IKAA COc1ccc(-n2nc(C)c3c(C(F)(F)F)cc(-c4ccc5c(c4)OCCO5)nc32)cc1 20604680 NZZSQZYDVIJQFK-UHFFFAOYSA-N 441.409 5.195 0 50 IKAA Cc1ccc(NC2(c3nnnn3-c3c(C)cccc3C)CCCC2)c(Br)c1 22203794 GPLLFCBLYOEIGS-UHFFFAOYSA-N 426.362 5.231 0 50 IKAA Cc1cc(C)c(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4)[C@H]3C2=O)c(C)c1 245311078 MCAJYCWBANOJCU-YFNKSVMNSA-N 446.934 5.316 0 50 IKAA CC(C)(C)OC(=O)N1CCC(C(F)(F)C(=O)N2CCC[C@@H]2c2ccccc2Cl)CC1 328590131 LCRKRWRCBQQCLC-GOSISDBHSA-N 442.934 5.286 0 50 IKAA COc1cc([C@H]2CC(=O)Nc3c2cc(Br)c2ccccc32)cc(OC)c1OC 812904 KPOXOTVERMGJQS-OAHLLOKOSA-N 442.309 5.102 0 50 IKAA CC1=C(C(=O)OCC2CCCCC2)[C@H](c2ccc(OCc3ccccc3)cc2)NC(=O)N1 861572 YUJZEMLVQGXQLQ-DEOSSOPVSA-N 434.536 5.017 0 50 IKAA Cc1cc(Cl)cc(Cl)c1OCC(=O)Nc1ccc2oc(-c3cccnc3)nc2c1 1413853 STKRBAQSLUTORO-UHFFFAOYSA-N 428.275 5.523 0 50 IKAA COc1cccc(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(C)cc2)c1 1784365 OQZGCLVGEZDUQW-UHFFFAOYSA-N 449.963 5.880 0 50 IKAA Cc1cccc2c(C(=O)O[C@H](C)C(=O)c3ccccc3)cc(-c3ccc(Cl)cc3)nc12 2079429 DPVRGXNAALMFPA-QGZVFWFLSA-N 429.903 6.292 0 50 IKAA CCCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)c(C(F)(F)F)oc2cc1OC(C)C 2316918 LWMVWOWUWFTWJO-UHFFFAOYSA-N 448.437 5.990 0 50 IKAA CCn1c(SCC(=O)c2ccc(Cl)c(Cl)c2)nc2sc(C)c(C)c2c1=O 2393755 NPAMXUFBXMBAQT-UHFFFAOYSA-N 427.378 5.377 0 50 IKAA Cc1c(NC(=O)c2cc(Br)ccc2Cl)cccc1-c1nc2ccccc2o1 2811456 FKHKZCSCQCJIPV-UHFFFAOYSA-N 441.712 6.471 0 50 IKAA COc1cc(/C=C2/N=C(c3ccccc3Cl)OC2=O)ccc1O[C@H](C)c1ccccc1 2823976 WBVQVOPLMFLMHA-ZFMLPXDISA-N 433.891 5.833 0 50 IKAA CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccccc4OC)cc3)nc2c1 2982390 TZLRSMHMKFIPKT-UHFFFAOYSA-N 431.517 5.193 0 50 IKAA CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccc(Cl)cc3)c2C(=O)N2CCCC2)C1 2983948 QJJWFLMLLMESOI-INIZCTEOSA-N 445.028 6.041 0 50 IKAA CCCCOc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3)c2)cc1 2985462 UWSGRABYRASREB-UHFFFAOYSA-N 447.560 5.245 0 50 IKAA C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 4097713 FSLPMRQHCOLESF-SFMCKYFRSA-N 426.729 8.025 0 50 IKAA biogenic,in-vitro COc1ccc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@H]2c2ccc(F)cc2)cc1 10060197 YCWCSZLREMFZBB-QHCPKHFHSA-N 428.467 5.112 0 50 IKAA COc1cc2c(cc1NC(=O)c1cc(Br)ccc1Cl)oc1ccccc12 15081301 MTDLYBBSPCTRAY-UHFFFAOYSA-N 430.685 6.263 0 50 IKAA COc1c(COc2ccccc2NC(C)=O)cc(C)cc1COc1ccccc1NC(C)=O 16309633 UFRJDKLDEUOVOH-UHFFFAOYSA-N 448.519 5.078 0 50 IKAA COc1ccc(NC(=O)c2ccc(NC(=O)C3(c4ccccc4)CCCC3)cc2)cc1OC 22496942 DVAVQTYQOBMIFO-UHFFFAOYSA-N 444.531 5.407 0 50 IKAA N=C1Nc2nc3cc4c(cc3n2[C@@H](c2cccc(-c3ccc(Cl)cc3)c2)N1)OCCCO4 877843210 OVHHHFKVXHQZLE-QFIPXVFZSA-N 445.910 5.015 0 50 IKAA Cc1nc(NC(=O)N[C@@H]2CC[C@H](c3cccc(F)c3)C2)sc1Cc1ccc(F)cc1 1875336641 IXXYKLUJKHOUPP-FXAWDEMLSA-N 427.520 5.778 0 50 IKAA CO[C@@H](C)c1nc(-c2ccc(N3CCCCCC3)cc2)n(-c2ccc(C(F)(F)F)cc2)n1 1875346839 CLENHLGJVJVXQB-KRWDZBQOSA-N 444.501 6.041 0 50 IKAA Cc1cccc(-n2nc(CCn3ccnc3)nc2CCCc2ccc3c(c2)CCCC3)c1 1875347368 MNTDHLAMBYPWDM-UHFFFAOYSA-N 425.580 5.069 0 50 IKAA CCC(C)(C)[C@H]1CCc2nc(O)c(-c3noc(CCCOC4CCC(C)CC4)n3)cc2C1 1875357689 RJHQHDMVFOOUJJ-SYYJFZTOSA-N 441.616 5.906 0 50 IKAA O=C(Nc1sc2c(c1Sc1nnnn1-c1ccccc1)CCCC2)c1ccccc1 628382 DZRVVYXRFOEGJS-UHFFFAOYSA-N 433.562 5.006 0 50 IKAA O=C(CSc1nnc(-c2ccccc2Cl)n1-c1ccccc1)NC1CCCCC1 1159975 HEZINMZUUBIPOF-UHFFFAOYSA-N 426.973 5.129 0 50 IKAA Cc1ccc(NC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccccc2)cc1C 1220828 NLOWONOVHCNPQG-UHFFFAOYSA-N 442.968 5.099 0 50 IKAA COc1cccc([C@H](C)NC(=O)c2cc(-c3ccc(CC(C)C)cc3)nc3ccccc23)c1 2108367 MSHLPPKOHYVWSZ-FQEVSTJZSA-N 438.571 6.600 0 50 IKAA O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc2ccccc2c1 2386999 WMWTTXWFWZKELH-AREMUKBSSA-N 437.495 5.894 0 50 IKAA COc1cccc(OC)c1C(=O)Nc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1 2847007 OCUZNJXRYUJECI-UHFFFAOYSA-N 445.302 5.515 0 50 IKAA O=C(NCc1nc(NCCCc2ccccc2)c2ccccc2n1)c1c(F)cccc1Cl 14992026 FHOPYBYJBSHLCB-UHFFFAOYSA-N 448.929 5.397 0 50 IKAA COc1ccc(NC(=O)c2cc(NC(=O)Cc3ccccc3)ccc2N2CCCCC2)cc1 16400737 OCVQVJWPSWWSHH-UHFFFAOYSA-N 443.547 5.119 0 50 IKAA CCOc1ccc2c(c1)[C@@H]1CC(c3ccccc3)=NN1[C@H](c1cccc(OC)c1OC)O2 33670190 YOBSMYXMJKDADT-NVQXNPDNSA-N 430.504 5.345 0 50 IKAA COc1ccc(C2=NN3[C@H](c4cccc([N+](=O)[O-])c4)Oc4ccc(Cl)cc4[C@H]3C2)cc1 36352126 XOPXPJZPHIRLJW-GGAORHGYSA-N 435.867 5.499 0 50 IKAA CCOc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccc(F)c(F)c2)cc1 248379962 OMRRETJWKNWXNK-UPVQGACJSA-N 440.877 6.259 0 50 IKAA O=C1C[C@H](C2=Cc3ccccc3OC2)c2c(ccc3c(=O)c(-c4ccc(F)cc4)coc23)O1 253397341 BKBDNQKJRHKZSQ-HXUWFJFHSA-N 440.426 5.468 0 50 IKAA biogenic CC(=O)N1CC2=C(C1=O)[C@@H](c1ccc(F)cc1Cl)c1cn(C(C)C)c3cccc(c13)N2 263587148 CSYIFABQBNERKR-NRFANRHFSA-N 437.902 5.215 0 50 IKAA O=C(Nc1cccc(NC(=O)c2cccs2)c1)c1ccc(OCc2ccccc2)cc1 1145866 VEUABAWKJHOOGR-UHFFFAOYSA-N 428.513 5.832 0 50 IKAA Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2cccc(C(F)(F)F)c2)cc1 1185048 VRQMQRCWFIUOGF-UHFFFAOYSA-N 434.439 5.067 0 50 IKAA Cc1ccc(S(=O)(=O)[C@@H](CC(=O)c2ccc(Br)cc2)c2ccccc2)cc1 1214302 NLUGTMASONVSKG-QFIPXVFZSA-N 443.362 5.546 0 50 IKAA CN(C)C=C(C(=O)Nc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(Cl)cc1Cl 1384907 LNCAOWSNFFOTEX-UHFFFAOYSA-N 447.149 5.323 0 50 IKAA COc1ccc(-n2c(-c3ccc(Br)cc3)nc(=S)c3c2CCCC3)cc1 1805433 DRDNAUIXNRGAKW-UHFFFAOYSA-N 427.367 5.919 0 50 IKAA C[C@H]1CCc2c(sc3ncnc(Nc4ccc(OCc5ccc(Cl)cc5)cc4)c23)C1 1910381 AEOFECMEMIYQJA-HNNXBMFYSA-N 435.980 6.792 0 50 IKAA Cc1cc(-c2ccc(NC(=O)c3ccccc3C)c(C)c2)ccc1NC(=O)c1ccccc1C 2054194 WKLGMIQYIRADIM-UHFFFAOYSA-N 448.566 7.092 0 50 IKAA O=C(Nc1ccc(-c2nc3ccccc3c(=O)o2)cc1)C(c1ccccc1)c1ccccc1 2837027 NWRACYPASNXREN-UHFFFAOYSA-N 432.479 5.626 0 50 IKAA CC(=O)Nc1sc2c(c1C(=O)Nc1ccccc1C(F)(F)F)CC[C@@H](C(C)(C)C)C2 2985671 LXISAGGBRNFDBA-CYBMUJFWSA-N 438.515 6.129 0 50 IKAA CCOP(=O)(OCC)[C@@H](Nc1ccc(OC)cc1)c1ccc(Br)cc1 3466261 MQHSSHWUSDJLQY-GOSISDBHSA-N 428.263 5.835 0 50 IKAA COc1ccc(OC)c(NC(=O)COc2c(Cl)cc(Cl)c(Cl)c2Cl)c1 4541996 UHNNBDBCVPBXOS-UHFFFAOYSA-N 425.095 5.335 0 50 IKAA COc1ccc(-c2nnc(SCc3nc4ccccc4[nH]3)n2-c2ccc(Cl)cc2)cc1 9109659 AYRUBVQHDVFYRE-UHFFFAOYSA-N 447.951 5.765 0 50 IKAA O=C(Nc1ccc(CN2CCCCC2)cc1)c1ccc(-c2ccc(Br)cc2)o1 9892173 MMNQZSVIGOREMH-UHFFFAOYSA-N 439.353 5.947 0 50 IKAA COc1cc2nc(N(C)C)c(CN[C@@H](C)c3cccc4ccccc34)cc2c(OC)c1OC 11975754 HDONFTRRQHGSCL-KRWDZBQOSA-N 445.563 5.331 0 50 IKAA COc1ccc(N[C@@H]2CCCN(C(=O)c3ccccc3-c3ccccc3C)C2)cc1OC 12439110 HVCDYSILELKUEW-OAQYLSRUSA-N 430.548 5.396 0 50 IKAA O=C(c1cccs1)N(Cc1ccncc1)Cc1cccc(OCCc2ccc(F)cc2)c1 14885161 VKQCUZQNQWKUKB-UHFFFAOYSA-N 446.547 5.746 0 50 IKAA COCC(=O)N1CCOc2c(cc(-c3cccc(Cl)c3)cc2OCc2ccsc2)C1 14993432 FCBFFJHQZZPJHL-UHFFFAOYSA-N 443.952 5.015 0 50 IKAA C[C@H]1CCCCN1C(=O)c1ccc(NC(=O)c2ccccc2SCc2ccccc2)cc1 16381973 WLVJTIJBYMJEFC-FQEVSTJZSA-N 444.600 6.246 0 50 IKAA C[C@H](CC(=O)O)CC(=O)Nc1sc2c(c1C(=O)NC1CCCC1)CC[C@H](C(C)(C)C)C2 19648073 IEZPIWFKLLQPHU-GJZGRUSLSA-N 448.629 5.011 0 50 IKAA COC(=O)c1cc(-c2ccc(Cl)cc2Cl)nc2c1c(C1CC1)nn2-c1ccccc1 20614409 ZEOSCXRGXPNKGR-UHFFFAOYSA-N 438.314 6.058 0 50 IKAA Cc1ccc(CN2CCC(Oc3cc(Cl)ccc3C(=O)N3CCCCC3)CC2)s1 55271614 VIPRBFLHLYDSNR-UHFFFAOYSA-N 433.017 5.379 0 50 IKAA O=C1CC[C@@H](CN(Cc2ccccc2)Cc2c[nH]nc2-c2ccc(-c3ccccc3)cc2)N1 59313923 VEUZAQIKLQMNST-SANMLTNESA-N 436.559 5.025 0 50 IKAA COc1ccc([C@H]2CCN(C(=O)c3cc4c(C)nn(-c5ccc(F)cc5)c4s3)C2)cc1 109926209 KSSPWUVNSRYUMI-KRWDZBQOSA-N 435.524 5.173 0 50 IKAA CN1c2cc(C(=O)Nc3ccc(Oc4ccccc4)cc3)ccc2C(=O)N2CCCC[C@H]21 169766611 GZHJHQFCCRCJTF-DEOSSOPVSA-N 427.504 5.133 0 50 IKAA CC(C)N(C)Cc1ccccc1CNC(=O)CCc1ccccc1NC(=O)OC(C)(C)C 225730769 IOUJGBREMNGEFX-UHFFFAOYSA-N 439.600 5.123 0 50 IKAA C1=C[C@@H]2[C@@H](CCSc3ccccc3)[C@@H]3C=C[C@@H]4[C@@H](CCSc5ccccc5)[C@H]1[C@@H]2[C@H]34 248138738 AYZBXVIUEAERKV-MZWAJBFDSA-N 430.682 7.448 0 50 IKAA C[C@]12Cc3cnc4c5ccccc5nn4c3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H]1CC[C@@]2(C)O 334161641 FTUGZSWAYIUGKC-IRZIJPGRSA-N 429.608 5.591 0 50 IKAA C[C@@H](NC(=O)N1CCC[C@]1(C)Cc1ccc(F)c(C(F)(F)F)c1)c1ccc(F)cc1 1875306133 USGJTHDJMKSBJC-SPLOXXLWSA-N 426.429 5.851 0 50 IKAA Cn1cc2c(n1)CCC[C@@H]2c1nc(-c2cccs2)nn1-c1ccc(OC(F)(F)F)cc1 1875348844 DQIFHEYFAHUMBL-HNNXBMFYSA-N 445.470 5.096 0 50 IKAA CCOc1ccc2[nH]c(SCC(=O)Nc3c(-c4ccccc4)nc4ccccn34)nc2c1 719927 YDHINJDHVNEEAM-UHFFFAOYSA-N 443.532 5.007 0 50 IKAA COc1c(F)c(F)c(C(=O)Nc2ccc(-c3nc4cc(C)cc(C)c4o3)cc2)c(F)c1F 1064786 OMZWGOOEECIIQY-UHFFFAOYSA-N 444.384 5.929 0 50 IKAA COc1ccc([C@@H](C)NC(=O)c2cc(-c3cccnc3)nc3ccc(Cl)cc23)cc1OC 1068262 WALAIHURYFBWJM-OAHLLOKOSA-N 447.922 5.458 0 50 IKAA Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NCc4ccccc4Cl)c3N2)cc1 1070275 CMPXQTNSKIDVIX-MOPGFXCFSA-N 448.876 5.435 0 50 IKAA CC[C@H](Sc1nnc2c(n1)[nH]c1ccccc12)C(=O)Nc1nc(-c2ccccc2)cs1 1163196 XIDGSWDMWQEEHQ-KRWDZBQOSA-N 446.561 5.139 0 50 IKAA COc1ccc([C@H]2CC(=O)c3c([nH]c(C(=O)OC4CCCCCC4)c3C)C2)cc1OC 1461231 KCMMWZSGMDXQHY-QGZVFWFLSA-N 425.525 5.133 0 50 IKAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccccc1-c1nc2ccccc2s1 2850532 FRCWPSOXXPSIMC-CYBMUJFWSA-N 443.355 6.676 0 50 IKAA O=C(COc1cc2oc(=O)c3c(c2cc1Cl)CCCC3)c1ccc(Br)cc1 2994089 HUSCISRXDWLIKD-UHFFFAOYSA-N 447.712 5.349 0 50 IKAA O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1cccc(I)c1 6460757 ADQQZIQOTBHDTB-UHFFFAOYSA-N 439.256 5.087 0 50 IKAA Cc1ccc2c(CC(=O)Nc3c(C(=O)c4ccc(F)cc4)oc4ccccc34)coc2c1C 8614284 NPYQUBNIHSXFPD-UHFFFAOYSA-N 441.458 6.347 0 50 IKAA c1ccc(-n2cc(CN3CCCC[C@@H]3c3nccs3)c(-c3ccc4c(c3)OCO4)n2)cc1 14970175 DZZMWABRVAOLHO-OAQYLSRUSA-N 444.560 5.452 0 50 IKAA CCOc1ccc(C2=NN(c3ccccc3Br)[C@H](c3ccccc3F)C2)cc1 15930109 ZFNGSBAMYRABBU-QHCPKHFHSA-N 439.328 6.343 0 50 IKAA O=c1[nH]c(=S)n(C2CC2)c2nc(-c3cccc(OC(F)F)c3)cc(C(F)(F)F)c12 20608024 YDRXVUSXKLEOOW-UHFFFAOYSA-N 429.370 5.076 0 50 IKAA Cc1cccc(Cn2nc(NC(=O)c3cc4c(C)nn(-c5ccccc5)c4s3)cc2C)c1 20616299 YBSFBSBRCOMMLU-UHFFFAOYSA-N 441.560 5.509 0 50 IKAA CC(=O)c1cccc(CN(C)C[C@H]2CCCN(CCc3cccc(C(F)(F)F)c3)C2)c1 55243398 PIOCKCQQDYIHBC-JOCHJYFZSA-N 432.530 5.295 0 50 IKAA O=C(C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)NC1(Cc2ccccc2)CC1 225400571 LZLGUWZOPUQGCN-QHCPKHFHSA-N 432.951 5.093 0 50 IKAA COc1ccc(C2=NN(C(=O)/C=C/c3ccccc3)[C@@H](c3ccc(C)cc3)C2)c(OC)c1 252510299 ZGJQYUHIPIGJRV-XAJMEMKASA-N 426.516 5.403 0 50 IKAA O=C(O)c1ccc([C@H]2CCCN(C(=O)OCC3c4ccccc4-c4ccccc43)C2)cc1 1857778217 OYVMQYCIHHSZCQ-FQEVSTJZSA-N 427.500 5.513 0 50 IKAA CCC[C@H](NC(=O)c1cnc(OCc2ccccc2)cn1)c1cccc(C(F)(F)F)c1 1875329543 BVJGLGNPLDPKGZ-IBGZPJMESA-N 429.442 5.346 0 50 IKAA O[C@@H](COc1ccc(F)cc1)CN(Cc1ccc(-c2ccccc2C(F)(F)F)o1)C1CC1 2325870362 UMBOPLSPTQOVNP-GOSISDBHSA-N 449.444 5.509 0 50 IKAA CC(C)c1cccc(C(C)C)c1NC(=O)Cn1cnc2c(Cl)cc(Cl)cc2c1=O 638828 ISUUVVITWXMDPQ-UHFFFAOYSA-N 432.351 5.589 0 50 IKAA CC(C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4cc5ccccc5o4)c3)nc2c1 666892 AFYSOUNOGRXMIJ-UHFFFAOYSA-N 430.891 7.270 0 50 IKAA CCCC(=O)Nc1ccc(Cl)c(NC(=O)c2cc(Br)ccc2OC)c1 1144519 LXJIJWUEAMRMHG-UHFFFAOYSA-N 425.710 5.102 0 50 IKAA CC(C)(C)c1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccs4)ccc3o2)cc1 1172930 WZULUHALOVITCZ-UHFFFAOYSA-N 435.574 5.981 0 50 IKAA CCc1ccc(-c2cc(C(=O)Nc3cc(C)on3)c3cc(Br)ccc3n2)cc1 2766881 YQTSWQYCBOJLAP-UHFFFAOYSA-N 436.309 5.775 0 50 IKAA COc1ccc(-c2cc(=O)oc3cc(OCc4ccccc4Br)ccc23)cc1 2811904 PFMPNXYHROVMDG-UHFFFAOYSA-N 437.289 5.810 0 50 IKAA biogenic O=C1N/C(=C\c2cccc(OCc3ccccc3F)c2)C(=O)N1Cc1ccc(Cl)cc1 2984593 DRKYAYONOZOBGP-XKZIYDEJSA-N 436.870 5.151 0 50 IKAA CC(C)(C)c1ccc(C2=N/C(=C/c3cccc(OC(=O)c4ccccc4F)c3)C(=O)O2)cc1 2990764 MYEAGBJKUXHHSK-XQNSMLJCSA-N 443.474 5.687 0 50 IKAA COc1ccc(CNC(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)cc1 4676217 JAUOVTMQVAOXOT-UHFFFAOYSA-N 428.576 5.080 0 50 IKAA O=C(CCc1ccc2c(c1)OCO2)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccccc1F 12052449 SJNSMRYRSDYLCT-MHZLTWQESA-N 442.490 5.143 0 50 IKAA COc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)c3cccc(Cl)c3F)C2)c(C)c1 12298507 KGBKYNFRPVKSAM-INIZCTEOSA-N 432.923 5.067 0 50 IKAA COc1cc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2cccc3nccnc23)ccc1F 23339943 FBOUNCXRBXMTDX-HHHXNRCGSA-N 438.506 5.407 0 50 IKAA O=C1[C@H]2[C@H]3C(=Cc4ccc(Cl)cc4)[C@@H](C4=C3[C@H]3CC[C@H]4C3)[C@H]2C(=O)N1c1ccccc1 102319030 XDDSXPNSZXVSDH-LVVKVMESSA-N 427.931 5.515 0 50 IKAA C[C@H](c1nc2ccccc2s1)N(C)C(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2 222004432 SCSAZYODWNAUDJ-GVWLRFCXSA-N 447.442 5.940 0 50 IKAA COC(=O)c1cccc(COc2ccc3occ(C(=O)c4ccc(OC)c(OC)c4)c3c2)c1 226848741 OCIKMJXPDNSZSV-UHFFFAOYSA-N 446.455 5.047 0 50 IKAA COCOc1ccc(NC(=O)c2cc(-c3ccccc3C)nc3c2cnn3C(C)C)cc1 242140833 WPQGPHJBNMLATF-UHFFFAOYSA-N 430.508 5.223 0 50 IKAA C[C@H]1CN(CC2(CN3C[C@@H](C)O[C@H](c4ccsc4)C3)CCC2)C[C@H](c2ccsc2)O1 328596147 VBNMDIBAJVSUIU-ZIIYYELXSA-N 446.682 5.204 0 50 IKAA Cc1ccc(-c2cc(C(=O)NC[C@H]3CCCN(C)[C@H]3c3cccc(Cl)c3)n[nH]2)c(C)c1 1875351978 OSSAFDMPWIZOTP-DVECYGJZSA-N 436.987 5.160 0 50 IKAA O=C(Nc1ccccc1C(F)(F)F)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1 827120 VSEUZTMYHGPVAM-UHFFFAOYSA-N 440.303 5.279 0 50 IKAA O=C(COc1ccc(Cl)cc1)Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1 848364 XLTPYJHLRARKEV-UHFFFAOYSA-N 426.847 5.424 0 50 IKAA CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1-c1cc2cccc(OC)c2o1 1129306 KQXIVGPXOODSHJ-UHFFFAOYSA-N 436.537 5.067 0 50 IKAA COc1cc(COc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2)cc(OC)c1OC 1155650 SXZUHOYTEFIBLF-UHFFFAOYSA-N 446.499 5.297 0 50 IKAA biogenic COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Oc3ccc(C(C)(C)C)cc3)cc1)C2=O 1182101 VNKBNMDSFLUHAC-UHFFFAOYSA-N 429.472 5.364 0 50 IKAA COC(=O)Cc1c(C)c2cc(Cl)c(OCc3ccc(Cl)c(Cl)c3)cc2oc1=O 2394255 OHBHKQITXVUOGO-UHFFFAOYSA-N 441.694 5.356 0 50 IKAA O[C@@H](Cc1nc2ccccc2n1Cc1ccc(Br)cc1)c1ccccc1Cl 2912061 WBLUYUHRZSKSTI-NRFANRHFSA-N 441.756 5.777 0 50 IKAA Cc1cc(C)c2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccccc4F)c3)nc2c1 2982222 BISFMCMWSRKJKS-UHFFFAOYSA-N 433.508 5.686 0 50 IKAA Cc1c(Cc2ccccc2)c(=O)oc2cc(OS(=O)(=O)c3ccc(Cl)cc3)ccc12 2989717 HWNRYWHZMFEHMT-UHFFFAOYSA-N 440.904 5.113 0 50 IKAA Cc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4cccs4)=NN32)cc1 8771223 FPXPCILUEYYFDG-GHTZIAJQSA-N 425.351 6.061 0 50 IKAA O=C(CCc1cn[nH]c1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1cccc(C(F)(F)F)c1 11716451 KWGVAECGTSJEJM-QHCPKHFHSA-N 438.453 5.017 0 50 IKAA COc1ccc(Cl)cc1NC(=O)CC[C@H]1CCCN(C(=O)c2ccc3cc[nH]c3c2)C1 11775373 JVXVIYFINFVHMO-MRXNPFEDSA-N 439.943 5.101 0 50 IKAA CCC(CC)C(=O)N(Cc1ccc(OC2CCCCCC2)c(OC)c1)Cc1ccccn1 12245666 HVAHEEXHJOIOTH-UHFFFAOYSA-N 438.612 6.157 0 50 IKAA O=C(Nc1ccc2oc(-c3c(F)c(F)c(F)c(F)c3F)nc2c1)c1cc2ccccc2o1 13895917 YGYIWEIAVRYFAC-UHFFFAOYSA-N 444.315 6.189 0 50 IKAA CCOC(=O)C1(Cc2cccc(C(F)(F)F)c2)CCN(Cc2ccc(C)s2)CC1 15065483 UQTHFBIBUZYQNO-UHFFFAOYSA-N 425.516 5.463 0 50 IKAA Cc1ccc(C2=NN(c3nc(-c4ccc(F)cc4)cs3)[C@H](c3ccc(Cl)cc3)C2)cc1 15162267 KRLXZDPDHYZJAH-DEOSSOPVSA-N 447.966 7.267 0 50 IKAA COc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2ccc(NC(C)=O)cc2)c(F)c1 20452943 RLPHFLOKGGFPFZ-MHZLTWQESA-N 443.522 5.422 0 50 IKAA Cc1cc2nc(-c3cc(NC(=O)c4ccccc4Br)ccc3O)oc2cc1C 22077459 FSKLFJDJVGBCJC-UHFFFAOYSA-N 437.293 5.832 0 50 IKAA CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3C[C@@H](OC(=O)c3ccccc3)[C@]12C 33685940 ISNRJHYMWLUQIR-AOXFPKCWSA-N 436.592 5.639 0 50 IKAA O=C(Nc1ccccc1)c1sc2ccc(OCc3ccc4ccccc4n3)cc2c1Cl 45068871 FTDDQQGHOCPYBP-UHFFFAOYSA-N 444.943 6.934 0 50 IKAA COc1ccc(-n2c3ccc(Br)cc3c3cc(Br)ccc32)cc1 114353467 YXWHLCSWBLHWCH-UHFFFAOYSA-N 431.127 6.317 0 50 IKAA in-vitro O=C(Nc1ccc(Oc2ccccc2)cc1)c1cc2n(n1)C[C@@H](c1ccc(Cl)cc1)OC2 169759770 FVPCCJYOUBAPBF-DEOSSOPVSA-N 445.906 5.853 0 50 IKAA O=C([C@H](Oc1cccc(Br)c1)c1ccccc1)N1CCSc2ncccc21 170640385 QXOMCOPHTSLPDA-LJQANCHMSA-N 441.350 5.103 0 50 IKAA O=C(CN1CCc2sccc2[C@H]1C1CC1)N1CCC[C@H](c2nc3ccccc3s2)C1 230026815 IJTHSHYWZIATEW-GAJHUEQPSA-N 437.634 5.073 0 50 IKAA CCSC1=NC2(CCN(C(=O)Nc3cccc(Cl)c3C)CC2)N=C1c1ccccc1 263618739 VHHIXIJHGCWONV-UHFFFAOYSA-N 441.000 5.627 0 50 IKAA COc1ccc(CN2CCN3CCC[C@@H]3[C@H]2C2CCCCC2)cc1OCc1ccccc1 584904412 MLYBYDDAGOKMAX-LEAFIULHSA-N 434.624 5.503 0 50 IKAA CCCCC[C@H]1CC[C@@H](c2ccc(-c3ccc([C@H]4CC[C@H](CCC)CC4)cc3F)cc2)CC1 1857777618 ZNSSVBKDGHSLQE-HSEJSWIWSA-N 448.710 10.421 0 50 IKAA COc1ccc(N[C@@H]2c3cccc4cccc(c34)[C@@H]2NS(=O)(=O)c2ccccc2)cc1 921738 KBTDSMFTEQFISH-RPBOFIJWSA-N 430.529 5.035 0 50 IKAA CSc1cccc(NC(=O)CCc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)c1 1065620 VHMCGHJPRSZIPE-UHFFFAOYSA-N 440.590 5.089 0 50 IKAA Cc1cc(Cl)ccc1O[C@H](C)C(=O)Nc1cccc(-c2nnc(-c3ccccc3)o2)c1 1110386 QCZCJVDKQVDGRN-MRXNPFEDSA-N 433.895 5.771 0 50 IKAA Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(Br)c(C)c3C)o2)cc1 1111388 XGKSGYUFPKMXGI-UHFFFAOYSA-N 432.343 5.155 0 50 IKAA COc1ccc(OCc2ccc(Cl)c(Cl)c2)c(/C=C2/N=C(c3ccco3)OC2=O)c1 1120300 ZLWVUSIKQLVMST-WOJGMQOQSA-N 444.270 5.519 0 50 IKAA Cc1ccc(NC(=O)CSc2nnc(CCc3ccccc3)n2-c2ccccc2)c(C)c1 1160109 NZRPFOGQKVFSQM-UHFFFAOYSA-N 442.588 5.400 0 50 IKAA O=C(NC(=S)Nc1ccc(-c2nc3ccccc3o2)c(O)c1)c1cc2ccccc2o1 1177055 SEEBDXBRNCVZTH-UHFFFAOYSA-N 429.457 5.073 0 50 IKAA CCn1c2ccccc2c2cc(NC(=O)c3ccccc3I)ccc21 2051797 CWCHLHAZUUCFDK-UHFFFAOYSA-N 440.284 5.671 0 50 IKAA Cc1cc(CSc2ccccc2)ccc1NC(=O)[C@H](C)Sc1ccc(Cl)cc1 2085135 LSVZAVSMIBZIIH-KRWDZBQOSA-N 428.022 7.060 0 50 IKAA CC[C@@H](OC(=O)c1cc(-c2ccc(Cl)cc2)nc2c(C)cccc12)C(=O)c1ccccc1 2578214 GCPCGGZKNQTSLR-XMMPIXPASA-N 443.930 6.682 0 50 IKAA C[C@@H]1Cc2ccccc2N1C(=O)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 2778548 KNDQGYISUVEIDZ-GFCCVEGCSA-N 428.439 5.068 0 50 IKAA O=C(NC1C2CC3CC(C2)CC1C3)c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12 2780305 WCYXHWJXBXHPIQ-UHFFFAOYSA-N 446.498 5.031 0 50 IKAA O=C(C1CC1)N1CCOc2c(O)cc(-c3cccc4c3Oc3ccccc3S4)cc2C1 11782686 CWHHQDLZYNDIEN-UHFFFAOYSA-N 431.513 5.447 0 50 IKAA O=C(Nc1nccs1)c1ccc(NC(=O)c2ccccc2-c2ccccc2C(=O)O)cc1 13942324 XQBXQMIAEXFFNF-UHFFFAOYSA-N 443.484 5.013 0 50 IKAA CCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2Cl)CC1 16426429 XKNYQSLXHAYYRI-UHFFFAOYSA-N 447.966 5.318 0 50 IKAA CCc1c(C)sc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)c1C(=O)Nc1ccc(Cl)cc1 19645433 TTYJOLLCHZKEAH-DLBZAZTESA-N 446.956 5.130 0 50 IKAA COc1cccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2cccs2)c1 19800560 VNDXCIRJPYCTHW-GHTZIAJQSA-N 441.350 5.762 0 50 IKAA Cc1nn(-c2ccccc2F)c2nc(-c3ccc4c(c3)OCCO4)cc(C(F)(F)F)c12 20615481 NBFKRIJUUANTMQ-UHFFFAOYSA-N 429.373 5.325 0 50 IKAA COc1ccc(C2=C[C@H](c3ccccc3Cl)n3nc(-c4ccc(Cl)cc4)nc3N2)cc1 100817215 QWEXDKDKSIRARK-JOCHJYFZSA-N 449.341 6.317 0 50 IKAA C[C@H](c1ccccc1)N1CC(=O)N(C(=O)OC(C)(C)C)[C@@H]1c1c(Cl)cccc1Cl 143187132 SOLKOHWHUFSAHU-JLTOFOAXSA-N 435.351 5.833 0 50 IKAA Cc1cc(Br)c(S(=O)(=O)Nc2cc(Oc3ccccc3)ccc2O)s1 2325875141 HWRMAWQOVWVDNX-UHFFFAOYSA-N 440.340 5.118 0 50 IKAA COc1cc(-c2nnc(-c3cc(-c4ccccc4)nc4ccccc34)o2)cc(OC)c1OC 892602 QOJRLTVMXFPAAL-UHFFFAOYSA-N 439.471 5.645 0 50 IKAA COc1ccc(Cl)cc1C(=O)Nc1ccc(NC(=O)c2cc(Cl)ccc2OC)cc1 1115452 SGFCLTWFEVCFAM-UHFFFAOYSA-N 445.302 5.515 0 50 IKAA CC(C)(C)NC(=O)CSc1nnc(Cc2cccc3ccccc23)n1-c1ccccc1 1140786 DKMKCLBNKANXBG-UHFFFAOYSA-N 430.577 5.018 0 50 IKAA CCn1c(SCC(=O)Nc2ccccc2F)nnc1-c1ccc(Cl)cc1Cl 1141730 DRKXSNRMEYXXRH-UHFFFAOYSA-N 425.316 5.142 0 50 IKAA CCCc1sc(NC(=O)c2ccc(OC)cc2)nc1-c1ccc(Br)cc1 1180393 GNJGFUVNSSBUPC-UHFFFAOYSA-N 431.355 5.786 0 50 IKAA O=C(NCc1ccco1)/C(=C\c1cccc(Oc2ccccc2)c1)NC(=O)c1ccccc1 1181942 XZFAITWNTJDVGU-XIEYBQDHSA-N 438.483 5.159 0 50 IKAA COc1c(Cl)cc(C(=O)Nc2cccc(-c3nc4ncccc4o3)c2C)cc1Cl 1208326 DAPUXHGKCYYCRB-UHFFFAOYSA-N 428.275 5.766 0 50 IKAA Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1 1217884 MVCUKMQNODVWST-UHFFFAOYSA-N 437.546 5.091 0 50 IKAA CCOC(=O)c1c[nH]c(Cc2[nH]cc(C(=O)OCC)c2-c2ccccc2)c1-c1ccccc1 2519448 MHUZJGLDGNWXKU-UHFFFAOYSA-N 442.515 5.621 0 50 IKAA Cc1nc2sccn2c1CN(Cc1cccnc1)C[C@@H]1CCCN(C2CCCCC2)C1 11663869 QMSJPTHWNCOGKN-QFIPXVFZSA-N 437.657 5.146 0 50 IKAA CC(C)Oc1ccc(CN2CCC(n3nccc3NC(=O)CCc3ccccc3)CC2)cc1 15065646 KPIQWEUOUJHSOV-UHFFFAOYSA-N 446.595 5.079 0 50 IKAA O=C(CSc1nnc(Cc2cccs2)n1-c1ccccc1)c1c[nH]c2ccccc12 16424981 VKKYVDOQNSYZHJ-UHFFFAOYSA-N 430.558 5.376 0 50 IKAA COc1ccc(OC)c(-c2cc(C(F)(F)F)c3c(C)nn(Cc4ccccc4)c3n2)c1 20604479 XWESRGMRNJKVTE-UHFFFAOYSA-N 427.426 5.491 0 50 IKAA Clc1cccc(-c2ccc(CN3CCc4nnc(CCc5ccccc5)n4CC3)o2)c1 20780231 LSJHTESIOUWSDW-UHFFFAOYSA-N 432.955 5.035 0 50 IKAA COc1ccc(CN2CCC[C@@H](c3n[nH]cc3-c3cccc(C(F)(F)F)c3)C2)cc1OC 43005005 XZQQWSCOYRNXPN-GOSISDBHSA-N 445.485 5.492 0 50 IKAA CC(C)(C)c1cc(N2CCN(Cc3ccccc3)CC2)n2ncc(-c3ccccc3)c2n1 54284473 FDMUDZNZOKMGGE-UHFFFAOYSA-N 425.580 5.016 0 50 IKAA Fc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccc(Cl)cc2Cl)cc1 100720504 QGORPPLRKSEACI-UNMCSNQZSA-N 447.724 7.028 0 50 IKAA C[C@H]1[C@H](c2ccc(Cl)cc2)N[C@@H](c2ccc(Cl)cc2)[C@@H](C)[C@]1(O)c1ccc(F)cc1 239287389 CRQSSISIXUBQTB-DRSQSWENSA-N 444.377 6.678 0 50 IKAA CCOc1ccccc1NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2 239425732 VCWRTYSELLQTOI-OTSSDEFXSA-N 438.571 6.634 0 50 IKAA C[C@H](C(=O)N[C@@H]1CCCc2c1[nH]c1ccc(F)cc21)c1ccc(C[C@@H]2CCCC2=O)cc1 253409416 LUPGNSFFXSWHLV-TVVUZDRGSA-N 432.539 5.516 0 50 IKAA COc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)Cc2ccc(Cl)cc2)cc1 1775964840 HCEKUKHRYJCLAU-UHFFFAOYSA-N 431.923 5.060 0 50 IKAA CC(C)[C@@H]1CC[C@H](C)c2c1nn(C(=O)C=Cc1ccccc1)c2-c1cccc2ccccc12 1857795552 ZHYCDPOQKOCTHY-URXFXBBRSA-N 434.583 7.694 0 50 IKAA Cc1cccc(Oc2ccc(S(=O)(=O)Nc3ccccc3-c3n[nH]c(C(C)C)n3)cc2)c1 1875336055 RANPXRXYEJBNEK-UHFFFAOYSA-N 448.548 5.497 0 50 IKAA Cc1sc(NC(=O)c2sc3ccccc3c2Cl)c(C(N)=O)c1-c1ccccc1 695977 IAKAUPPOHJFZAG-UHFFFAOYSA-N 426.950 5.943 0 50 IKAA CCC(=O)N(CC[C@@H](c1ccc2c(c1)OCO2)c1ccccc1OC)Cc1ccccc1 779471 SRADCMOCDMFMPS-QFIPXVFZSA-N 431.532 5.385 0 50 IKAA COc1cc(NC(=O)c2cccc(C)c2)c(Cl)cc1NC(=O)c1ccc(Cl)cc1 1187478 WHSJIMNFZSWXLE-UHFFFAOYSA-N 429.303 5.815 0 50 IKAA CS(=O)(=O)N(CC(=O)Nc1cccc2ccccc12)c1ccc(Oc2ccccc2)cc1 1209443 HTNURNJWEJEWQP-UHFFFAOYSA-N 446.528 5.037 0 50 IKAA CC1=C[C@H](c2cnc(-c3ccccc3)c(C)c2)CN(C(=O)c2ccccc2)[C@@H]1c1ccccc1 2070171 MVBXUYKCAZPUFX-JDXGNMNLSA-N 444.578 6.984 0 50 IKAA Cc1ccc(C(=O)[C@@H](OC(=O)c2ccc3c(c2)-c2ccccc2C3=O)c2ccccc2)cc1 2079708 OKSKGMNQDGNZKG-NDEPHWFRSA-N 432.475 5.987 0 50 IKAA CCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3cccc(Cl)c3Cl)N2C1=O 2496387 WLAARRZSMUKBKP-NQIIRXRSSA-N 442.346 5.553 0 50 IKAA CCc1ccc(C(=O)COC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccc(C)cc23)cc1 2578199 NWRIJCHEIRHIJC-UHFFFAOYSA-N 443.930 6.466 0 50 IKAA O=C(Nc1ccc2c(c1)OCO2)Nc1nn(Cc2ccc(Cl)cc2Cl)cc1Cl 2858029 ZFATVQPVEINAGJ-UHFFFAOYSA-N 439.686 5.264 0 50 IKAA COc1cc(/C=C2\N=C(c3ccccc3)OC2=O)ccc1OCCOc1cc(C)ccc1C 2938623 OPDYRACFRJQHCK-JWGURIENSA-N 443.499 5.114 0 50 IKAA CC(C)c1ccc2oc(-c3cccc(NC(=O)c4cc(Cl)ccc4Cl)c3)nc2c1 2980336 AGTSBSJORXDPQR-UHFFFAOYSA-N 425.315 7.177 0 50 IKAA CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3cccs3)c2C(=O)N2CCCCCC2)C1 2994669 FFNIPPXLVHIUNS-INIZCTEOSA-N 444.666 6.229 0 50 IKAA CCOc1ccc(S(=O)(=O)N[C@@H](CC)C23CC4CC(CC(C4)C2)C3)c2ccccc12 4578106 LFZCMAXZQHFDRZ-YWYXCBQBSA-N 427.610 5.512 0 50 IKAA COc1cccc(CNC(=O)c2ccc3c(c2)sc2nc(-c4cccc(OC)c4)cn23)c1 8588744 YVKXYQHCKRDQHK-UHFFFAOYSA-N 443.528 5.163 0 50 IKAA COc1ccc2nc(Sc3ccccc3)c(/C=C3\N=C(c4ccccc4)OC3=O)cc2c1 9316733 NQSUWZIZEIVRIZ-KQWNVCNZSA-N 438.508 5.739 0 50 IKAA Fc1ccc(CSCc2nnc(S)n2-c2ccc(Br)cc2Cl)cc1 19642131 NHKCGQBOZSFUNI-UHFFFAOYSA-N 444.782 5.544 0 50 IKAA CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc(OCC)c(OC)c2)cc1 25582455 GOSABOAACAQEBL-WNCULLNHSA-N 444.531 5.735 0 50 IKAA COc1cccc(C2=NN3[C@H](c4ccncc4)Oc4ccc(Br)cc4[C@H]3C2)c1 245238061 FALZVJTVHZYOMC-IRLDBZIGSA-N 436.309 5.095 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H](C(=O)OC5CCCCC5)[C@@]4(C)CC[C@H]32)C1 253492423 PSZQIJKWYLUAAC-WEKGOINXSA-N 442.640 6.373 0 50 IKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 256415696 FPTJELQXIUUCEY-SKWHTKQUSA-N 430.761 8.495 0 50 IKAA biogenic O=C(NC[C@@H](O)c1cc(Cl)cc(Cl)c1)[C@@]1(Cc2ccccc2)CCc2ccccc21 1875347076 QMKVIENJNDEKHX-ILBGXUMGSA-N 440.370 5.270 0 50 IKAA CC[C@H](CC(F)(F)F)c1nc(-c2cccc(N3CCCC3)n2)nn1[C@H](C)c1ccncc1 1875349307 SWBWQPNIXVKPMO-IAGOWNOFSA-N 444.505 5.391 0 50 IKAA O=C(C[C@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccccc21)c1ccc(Cl)s1 1064805 GWLRXLDJYSRUID-OAQYLSRUSA-N 432.328 5.062 0 50 IKAA O=C(COc1ccc(C2CCCCC2)cc1)Nc1ccc(-c2nc3ncccc3o2)cc1 1151894 JKSWPJSRVMUILK-UHFFFAOYSA-N 427.504 5.955 0 50 IKAA COC(=O)[C@H](C)Oc1ccc2c(=O)c(-c3cccc4ccccc34)c(C(F)(F)F)oc2c1 1770075 NYXNIDHQYRGVBN-ZDUSSCGKSA-N 442.389 5.572 0 50 IKAA Clc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(Cl)cc2)N2N=CNC2=N3)cc1 1866477 NVSYNUYQTFMLGH-DHIUTWEWSA-N 447.325 5.798 0 50 IKAA Cc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3C)nc3ccccc3c2=O)cc1 2260050 MXLGABSVXDOICL-UHFFFAOYSA-N 429.545 5.042 0 50 IKAA Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)COc1ccccc1Cl 2753386 QCFFUJTZFHVVCL-UHFFFAOYSA-N 438.742 5.526 0 50 IKAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4cccc5ccccc45)c3n2)cc1 2770137 AFFULZPSZROADR-UHFFFAOYSA-N 444.441 5.748 0 50 IKAA Cc1sc(NC(=O)CC(C)C)c(C(=O)OC(C)C)c1-c1ccc(C2CCCCC2)cc1 2773711 QARYXZWXYQTFAC-UHFFFAOYSA-N 441.637 7.321 0 50 IKAA C[C@H](NC(=O)c1ccn(COc2ccc(C(C)(C)C)cc2)n1)c1ccc(-n2cccc2)cc1 2805329 SEKHKUQLRKUJBI-FQEVSTJZSA-N 442.563 5.499 0 50 IKAA COc1ccc(NC(=O)CCC2CCN(CC[C@@H](C)c3ccc(C)o3)CC2)c(OC)c1 12076231 GWVDNWFMJYBLJX-GOSISDBHSA-N 428.573 5.230 0 50 IKAA Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CN1CCCC[C@@H]1CCN1CCCC1=O 12297763 CVGDQWPNYQCZGZ-RUZDIDTESA-N 443.591 5.684 0 50 IKAA Clc1ccc2c(c1)[C@H]1CC(c3ccccc3)=NN1[C@H](c1ccc(Br)cc1)O2 13751042 ONDZOWGGSNBILP-IRLDBZIGSA-N 439.740 6.345 0 50 IKAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)NCc1ccc(OC)cc1 17095043 JNNFBPCMTPMHHF-UHFFFAOYSA-N 426.563 5.087 0 50 IKAA Cc1ccccc1Cn1nc(C)c(NC(=O)c2cc3c(C(F)(F)F)nn(C)c3s2)c1C 20615789 IMNBUYIJJUZSJZ-UHFFFAOYSA-N 447.486 5.076 0 50 IKAA COC(=O)c1nc(NC(=O)C[C@@H](c2ccsc2)n2cccc2)sc1-c1ccccc1 263586978 AOSFFSZAQBHJOO-KRWDZBQOSA-N 437.546 5.078 0 50 IKAA CC(C)(C)OC(=O)N[C@H]1C[C@H](CCc2nc(-c3ccc4c(c3)Oc3ccccc3N4)no2)C1 1875352995 STKDBRZYLODTSR-JCNLHEQBSA-N 448.523 5.822 0 50 IKAA Cc1nc(O)c(C(=O)N[C@H](CCc2cccc(F)c2)c2ccccc2)cc1-c1ccccc1 2325873792 UADSEVDKGDUQSZ-AREMUKBSSA-N 440.518 6.006 0 50 IKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(C)C)cc2)C2CCCCC2)cc1 658190 LFZZHIHHGUDIFC-UHFFFAOYSA-N 428.598 5.081 0 50 IKAA O=C(Cc1ccccc1)N[C@H](Sc1nc2ccccc2s1)C(Cl)(Cl)Cl 2066234 IXHOQJGYGYXBLA-OAHLLOKOSA-N 431.797 5.444 0 50 IKAA CCCCCCOC(=O)c1cc(-c2ccc(Br)cc2)nc2ccc(C)cc12 2575542 RSJZXGJMSWFHAS-UHFFFAOYSA-N 426.354 6.710 0 50 IKAA COC(=O)c1cc(Cc2ccccc2)sc1NC(=S)Nc1ccc(Cl)cc1F 2859220 YECOXFYGWKNVDA-UHFFFAOYSA-N 434.945 5.727 0 50 IKAA O=C(NC(=S)Nc1cccc2ncccc12)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 2879805 KMRIQDOJXVYFHV-UHFFFAOYSA-N 442.327 5.928 0 50 IKAA Cc1ccc(-c2ccc(C(=O)Nc3cccc(NC(=O)c4ccccc4)c3)o2)cc1Cl 2982123 GAZWKIOABFQYIX-UHFFFAOYSA-N 430.891 6.413 0 50 IKAA CC[C@@H](Oc1ccccc1F)C(=O)Nc1nnc(SC/C=C/c2ccccc2)s1 3017185 WNDCXOYEYPRWQD-VGMNTSGFSA-N 429.542 5.279 0 50 IKAA O=C(c1ccc(Cl)cc1)N(Cc1ccc(Cl)cc1Cl)c1cccc(Cl)c1 3683265 CNXNBUFEMBKGGV-UHFFFAOYSA-N 425.142 7.147 0 50 IKAA CCOc1ccc(Cn2c(-c3ccc(OCC)c(OC)c3)nc3ccccc32)cc1OC 8606335 OJTAHOOLRLSBOG-UHFFFAOYSA-N 432.520 5.566 0 50 IKAA COc1cccc(NC(=O)Nc2nnc(-c3ccccc3SCc3ccccc3)s2)c1 8738758 DJDKGVRXOQXILZ-UHFFFAOYSA-N 448.573 6.150 0 50 IKAA S=c1n(CN2CCCCC2)nc(-c2cccc(Br)c2)n1-c1ccccc1 8809793 YZMGREKNXYXDFN-UHFFFAOYSA-N 429.387 5.276 0 50 IKAA Cc1nc(NCc2ccc3c(c2)OCCO3)sc1-c1ccn(CCc2cccs2)n1 11813613 SCYVESUIPWGIOH-UHFFFAOYSA-N 438.578 5.003 0 50 IKAA CSC[C@@H](C)N1CCC([C@@H](Cc2ccccc2F)N(C)C(=O)c2ccsc2)CC1 11839964 BDYQPEMPWZYIGN-VGOFRKELSA-N 434.646 5.034 0 50 IKAA C[C@H]1CCC[C@@H](N(C)/C(Sc2ccccc2)=C(/C(Cl)=C(Cl)Cl)[N+](=O)[O-])C1 16134204 JGNUTSMIXPTDHH-USHDUVECSA-N 435.804 6.621 0 50 IKAA Cc1ccc(C(C)C)c(OCc2nc3c4c5c(sc4ncn3n2)C(C)(C)NC(C)(C)C5)c1 19771407 CVAUXJOEXCJDTN-UHFFFAOYSA-N 449.624 5.509 0 50 IKAA Fc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3C2CCCCC2)cc1 25572859 WYFMNELGVJKICS-RBBKRZOGSA-N 429.333 6.038 0 50 IKAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Oc1ccccc1C(=O)Nc1ccccc1 90623523 GTFSGUOMYYQTPE-CQSZACIVSA-N 430.287 5.619 0 50 IKAA Fc1ccc([C@@H]2Cn3cnc(-c4nc(-c5ccc(C(F)(F)F)cc5)no4)c3CO2)cc1 263619337 YEWNFPDMAACTHU-KRWDZBQOSA-N 430.361 5.030 0 50 IKAA CCn1nc(C)c(/C=C2/C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)c1C 1857741735 DGHNSOORNPGMCA-CURSOUJJSA-N 426.645 5.278 0 50 IKAA O=C(Nc1ccc(Oc2ccc(F)cc2)c(Br)c1)[C@@H]1C[C@H]1c1ccncc1 1875306663 BOZYNGQZDPOTLV-ZWKOTPCHSA-N 427.273 5.518 0 50 IKAA O=C(C[C@@]1(O)C(=O)N(CCc2ccccc2)c2ccccc21)c1ccc(-c2ccccc2)cc1 1152416 BIVZAZHHURZDKO-PMERELPUSA-N 447.534 5.404 0 50 IKAA CCOC(=O)c1c(NC(=O)c2ccccc2OC(C)=O)sc(CC)c1-c1ccccc1 1193210 PJTXSZOWWDYVDD-UHFFFAOYSA-N 437.517 5.332 0 50 IKAA O=C(COc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl)c1ccc(Cl)cc1 1797461 YGKGIZUKTGWINR-UHFFFAOYSA-N 425.267 6.029 0 50 IKAA biogenic C[C@H]1CCc2cc(F)ccc2N1C(=O)CCCCC(=O)N1c2ccc(F)cc2CC[C@@H]1C 2084908 VHHPKERAKAMXEA-ROUUACIJSA-N 440.534 5.561 0 50 IKAA COC(=O)c1c(NC(=O)c2cccc(Cl)c2)sc2c1CC[C@H](c1ccccc1)C2 2103431 FSEGFTJLSWXQTE-HNNXBMFYSA-N 425.937 5.713 0 50 IKAA CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1c(OCC)ccc2ccccc12 2104863 RMLXMJDPQGBBHF-UHFFFAOYSA-N 445.540 6.396 0 50 IKAA C[C@H]1CCc2c(sc3nc(SCC(=O)c4ccc(Br)cc4)nc(N)c23)C1 2303583 JQXXOHOAXAQVFR-JTQLQIEISA-N 448.411 5.136 0 50 IKAA CCOC(=O)c1c(NC(=O)c2c(F)cccc2F)sc(C)c1-c1ccc(OC)cc1 2767591 KCEGMUPEHNKVDV-UHFFFAOYSA-N 431.460 5.439 0 50 IKAA Cc1nn(CCc2nnc(-c3sc4ccccc4c3Cl)o2)c(C)c1Br 2786206 OGGCFJNRRSJKCC-UHFFFAOYSA-N 437.750 5.423 0 50 IKAA CCOc1cc(C(=O)Nc2ccc3c(c2)c2ccccc2n3CC)cc(OCC)c1OCC 2825400 MVBQKLDDVMMTAT-UHFFFAOYSA-N 446.547 6.263 0 50 IKAA COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)N(C/C(C)=C/c1ccccc1)CC2 12342834 PIELDJLKGZCLNU-ZICGYBOYSA-N 433.979 6.408 0 50 IKAA O=C1CCCc2occ(C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3c3ccccc3F)c21 12432396 PDCFMNQCSGHGGL-VWLOTQADSA-N 428.463 5.207 0 50 IKAA COc1cccc(-c2ccccc2NC(=O)C2CCN(Cc3ccc(OC)c(C)c3)CC2)c1 12432653 TXIJKOXMBIYIJA-UHFFFAOYSA-N 444.575 5.530 0 50 IKAA O=C(Nc1ccccc1C(F)(F)F)c1c(NC(=O)C(F)(F)F)sc2c1CCCC2 17100027 PZDWMDRJSRGGNG-UHFFFAOYSA-N 436.377 5.399 0 50 IKAA CCCCCCn1c(=O)c(C(=O)Nc2cccc(Cl)c2Cl)c(O)c2ccccc21 100658324 AZYVDSYZMXFIPG-UHFFFAOYSA-N 433.335 5.847 0 50 IKAA Fc1ccc(C2=NN3[C@H](c4ccc(Cl)cc4Cl)Oc4ccc(Cl)cc4[C@H]3C2)cc1 100720505 QGORPPLRKSEACI-IRLDBZIGSA-N 447.724 7.028 0 50 IKAA CC(=O)N[C@@H]1C=C2C[C@@H](O)CC[C@]2(C)[C@@H]2CC[C@@]3(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@@H]3[C@@H]12 257348628 HKIHSDNRYFUGCU-LQJRZUHVSA-N 443.716 6.503 0 50 IKAA O=C1C[C@H](c2coc3ccccc3c2=O)c2cn(Cc3cccc(F)c3)c3cccc(c23)N1 409415606 SIERJZRDVHJJQF-IBGZPJMESA-N 438.458 5.409 0 50 IKAA biogenic COCCN(Cc1ccc2c(c1)C1c3ccccc3C2c2ccccc21)C[C@H]1CCCO1 952964294 LGWCWEHGBZAARK-PQLMJIFMSA-N 425.572 5.301 0 50 IKAA COc1ccc(CN(CC[C@H](c2ccccc2OC)[C@H]2CCOC(C)(C)C2)C(C)=O)cc1 856807 FKKMHJUUPABHDA-UPVQGACJSA-N 439.596 5.431 0 50 IKAA biogenic COc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(C)cc(C)c4o3)c2C)cc1 882048 BWVHEJRIYQTXKI-UHFFFAOYSA-N 445.544 5.555 0 50 IKAA COc1cc(NC(=O)c2c(C)c(-c3ccccc3)nc3ccccc23)c(OC)cc1Cl 1114482 DWYIBSHSXFBRNF-UHFFFAOYSA-N 432.907 6.133 0 50 IKAA COc1cc(C(=O)Nc2cccc(-c3csc(-c4ccccc4)n3)c2)cc(OC)c1OC 1122443 SNRBUGXBZGVRRM-UHFFFAOYSA-N 446.528 5.755 0 50 IKAA CC1(C)Cc2c(sc3nc(SCC(=O)c4ccc(Cl)cc4)nc(N)c23)CS1 1252681 FCSKZSYGSAYWPQ-UHFFFAOYSA-N 436.027 5.470 0 50 IKAA Cc1ccc(SCc2nnc(NC(=O)Nc3ccc(Cl)cc3Cl)s2)cc1 1261216 NKYUZLSAGGNTHF-UHFFFAOYSA-N 425.366 6.090 0 50 IKAA COC(=O)Oc1ccc2c(=O)c(Oc3ccc(C(C)(C)C)cc3)c(C(F)(F)F)oc2c1 1807485 HMCXTYOVKDKLCQ-UHFFFAOYSA-N 436.382 6.047 0 50 IKAA Cc1cccc(C(=O)N[C@H](Oc2ccc(Cl)cc2Cl)C(Cl)(Cl)Cl)c1 2702003 LFADNAHZQLZPQZ-OAHLLOKOSA-N 427.542 5.807 0 50 IKAA CCOc1ccc(-c2cc(C(=O)Nc3cccc(Cl)c3Cl)c3ccccc3n2)cc1 2749814 HZTBEOQRHOHHNU-UHFFFAOYSA-N 437.326 6.860 0 50 IKAA CCOC(=O)c1c(NC(=O)c2cccs2)sc(C(=O)Nc2ccccc2C)c1C 2758198 TVPMNFXHZWQXJJ-UHFFFAOYSA-N 428.535 5.108 0 50 IKAA Cc1ccc2nc(NC(=O)c3ccn(COc4c(Cl)cccc4Cl)n3)sc2c1 2795531 UIVYYGRUUVWDLT-UHFFFAOYSA-N 433.320 5.397 0 50 IKAA CCOC(=O)[C@H]1CCC2=C1c1c(ccc3ccccc13)N[C@H]2c1ccc(Br)cc1 2963184 HSGZDBKSGJHBGJ-RDPSFJRHSA-N 448.360 6.496 0 50 IKAA CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccccc4Cl)cc3)nc2c1 2978824 FTJPFDWWMDHYIM-UHFFFAOYSA-N 435.936 5.837 0 50 IKAA COc1ccc([C@@H](C)NC(=O)c2cc(-c3ccccn3)nc3ccc(Cl)cc23)cc1OC 6427813 BOTXQIHXQVLTCB-OAHLLOKOSA-N 447.922 5.458 0 50 IKAA Cc1cccc(-c2cnc(C)nc2[C@H]2CCCN(C(=O)C34CC5CC(CC(C5)C3)C4)C2)c1 11783866 GBUAHRJNLBNLLH-SZBWURDLSA-N 429.608 5.683 0 50 IKAA CCOC(=O)c1c(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)sc(C)c1-c1cccc(Cl)c1 13249736 LXUMPILQKAHCPB-HZPDHXFCSA-N 447.940 5.159 0 50 IKAA Cc1ccc([C@@H](C)NC(=S)NC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1 15636150 MXKXLKLHENXGTA-HSZRJFAPSA-N 436.624 6.512 0 50 IKAA biogenic CCN1c2cc(C(=O)Nc3ccc(Oc4ccccc4)cc3)ccc2C(=O)N2CCCC[C@@H]21 169766645 XSVRLSCGGYYIKM-RUZDIDTESA-N 441.531 5.523 0 50 IKAA O=C(Nc1ccc(Oc2ccccc2-c2ccccc2)cc1)[C@@H]1[C@H]2C[C@H]3OC(=O)[C@@H]1[C@H]3C2 239174459 QBBBQKLXRHRJKQ-CKRZHRKOSA-N 425.484 5.282 0 50 IKAA C[C@H]1CN(CC2(CN3C[C@@H](C)O[C@H](c4ccsc4)C3)CCC2)C[C@@H](c2ccsc2)O1 328596146 VBNMDIBAJVSUIU-YDLSIGKMSA-N 446.682 5.204 0 50 IKAA O=C(Nc1c(F)cc(Br)cc1Cl)c1cccc(OC[C@H]2CCCO2)c1 408516090 MZGVSERZINLHMO-CQSZACIVSA-N 428.685 5.052 0 50 IKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C(C)C)[C@H](c3cccc4cccnc34)C2=C1O 409413361 BHGIWSAIIJNYCB-QHCPKHFHSA-N 436.515 5.620 0 50 IKAA COC(=O)c1ncc(F)c2c(NS(=O)(=O)c3ccc(C4CCCCC4)cc3)cccc12 1875336188 UVIGHDYHBPOAFU-UHFFFAOYSA-N 442.512 5.009 0 50 IKAA O=C(NCc1ccccc1F)c1cc(-c2ccccn2)nc2ccc(Br)cc12 1074049 AFSCTTNFAYQRBC-UHFFFAOYSA-N 436.284 5.128 0 50 IKAA S=C(c1ccc(OCc2cccc3ccccc23)c(Br)c1)N1CCOCC1 1138080 UMRNUOBCYHAXHG-UHFFFAOYSA-N 442.378 5.189 0 50 IKAA COc1cc(OC)cc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4s3)c2)c1 1183348 ZKVQIGMHLJTHRD-UHFFFAOYSA-N 449.557 5.107 0 50 IKAA O=C(Cc1ccccc1)Nc1scc(-c2ccccc2)c1C(=O)Nc1ccccc1Cl 2840417 OLANQVPSJBTEOZ-UHFFFAOYSA-N 446.959 6.502 0 50 IKAA O=C(Nc1ccccc1-c1nc2ccccc2s1)c1cc(Br)ccc1Cl 2842153 GGSDFMWBVXZJLF-UHFFFAOYSA-N 443.753 6.632 0 50 IKAA CC(C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cccc(F)c4)cc3)nc2c1 2882059 JHDNWXZZCYCMIE-UHFFFAOYSA-N 433.508 5.884 0 50 IKAA Cc1ccc(S(=O)(=O)Oc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2C)cc1 2996535 JKEZFQABTLCWTJ-UHFFFAOYSA-N 434.513 5.077 0 50 IKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2ccc(C)cc2)cc1 9216532 NAAKUXWEAANKQZ-LADGPHEKSA-N 439.342 6.553 0 50 IKAA CCC(=O)N(CC[C@@H](c1ccc(F)cc1)[C@@H]1CCOC(C)(C)C1)Cc1ccc(OC)cc1 9348958 HKHWZECEUFOPFX-RDGATRHJSA-N 441.587 5.952 0 50 IKAA CN(Cc1ccc(-c2cccc(Cl)c2)o1)Cc1nnc(SCc2ccncc2)n1C 12149657 AHTQKRVALXNKNQ-UHFFFAOYSA-N 439.972 5.048 0 50 IKAA Fc1cccc(Cl)c1Cn1ccc(NC(=S)Nc2cccc(C(F)(F)F)c2)n1 13330332 NDLVPFNRZVGLQQ-UHFFFAOYSA-N 428.842 5.552 0 50 IKAA O=C(Nc1ccnn1C1CCN(Cc2ccc(C3CCCCC3)s2)CC1)c1cccnc1 14979795 CAGLKUPRTGGRSG-UHFFFAOYSA-N 449.624 5.477 0 50 IKAA COc1ccc2cc(CN(Cc3ccco3)C(=O)C3CC3)c(N3CCCCCC3)nc2c1 14980677 MXRKDBHAIUAVNF-UHFFFAOYSA-N 433.552 5.156 0 50 IKAA O=C(c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1)N1CCC[C@@H]1c1ccco1 15671019 PAEJNYFRUHTDFL-CQSZACIVSA-N 432.427 5.047 0 50 IKAA CCc1ccc(-c2cc(C(F)F)c3c(=O)[nH]c(=S)n(-c4cc(C)ccc4C)c3n2)cc1 20604212 RECLVKMAAYCILL-UHFFFAOYSA-N 437.515 6.227 0 50 IKAA Cc1nc2n(n1)[C@H](c1ccccc1OC(F)F)C=C(c1ccc(-c3ccccc3)cc1)N2 100716807 HXVOIKBDVZHIRQ-QFIPXVFZSA-N 430.458 5.911 0 50 IKAA CCCC[C@H](CC)C(=O)O[Sn](CCCC)(CCCC)CCCC 169807939 NJBLMKDJCMZEJZ-HEDVWWMMSA-M 433.265 7.092 0 50 IKAA COC(=O)c1ccc([C@H]2CC(=O)Nc3cccc4c3c2cn4Cc2cccc(F)c2)cc1 409415384 DQYCAMCXDOLDEP-HXUWFJFHSA-N 428.463 5.089 0 50 IKAA FC(F)(F)COCc1ccc(-c2noc(-c3cc(-c4ccc(Cl)cc4)on3)n2)cc1 1875332635 BXNNJHHLLQIVTM-UHFFFAOYSA-N 435.789 5.791 0 50 IKAA C[C@H](NC(=O)Nc1ccc2c(c1)SCC(=O)N2)c1ccc(Oc2ccccc2)c(F)c1 1875362657 OEJIUFXTIFVUQQ-AWEZNQCLSA-N 437.496 5.545 0 50 IKAA O=C1C[C@H](N[C@H](c2ccccc2F)C2CCCC2)CN1c1ccc(Oc2ccccc2)cc1 2325829334 GZEJXLMIJGCLNA-KMRXNPHXSA-N 444.550 6.244 0 50 IKAA CCc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C(C)C)s2)cc1 1128501 PXCAZRODUBSPKF-IBGZPJMESA-N 431.517 5.080 0 50 IKAA O=C(NCc1ccccc1)c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1 1196770 ILVHDRJNDQQWIV-UHFFFAOYSA-N 432.321 5.232 0 50 IKAA O=C(Nc1nc(-c2ccccc2)cs1)c1ccccc1C(=O)OCc1ccc(Cl)cc1 2591056 FBZZIJVBUSRRKV-UHFFFAOYSA-N 448.931 6.073 0 50 IKAA O=C1c2oc3ccccc3c(=O)c2[C@H](c2cccc(O)c2)N1c1ccc(Br)cc1 2871380 JBCQTEOJQUDGNH-FQEVSTJZSA-N 448.272 5.011 0 50 IKAA O=C(Nc1ccc(I)cc1F)c1sc2ccccc2c1Cl 2886311 FFZKEXSFGDEFFE-UHFFFAOYSA-N 431.657 5.551 0 50 IKAA Cc1ccc(N2N=C(c3ccccc3)C[C@H]2c2ccc(-c3cc(Cl)ccc3Cl)o2)cc1 6142164 QHHXDZVYWMXNKM-DEOSSOPVSA-N 447.365 7.918 0 50 IKAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cnn(-c2ccccc2)c1-n1cccc1 8592096 JDWMWWYGHDPVEH-UHFFFAOYSA-N 430.817 5.588 0 50 IKAA Nc1c(C(=O)Nc2ccccc2)sc2nc(-c3ccc(F)cc3)cc(-c3ccccc3)c12 8892270 FRZRLLRSEBUSKX-UHFFFAOYSA-N 439.515 6.604 0 50 IKAA OC[C@@]1(Cc2cccc(Cl)c2)CCCN(Cc2nc(-c3ccc(F)cc3)cs2)C1 11949048 LRWVCSHHXZZASV-HSZRJFAPSA-N 430.976 5.420 0 50 IKAA O=c1ncn2nc(Sc3ccc(F)cc3F)ccc2c1-c1c(Cl)cccc1Cl 13493055 VEPKQEUBKLEPRA-UHFFFAOYSA-N 436.270 5.493 0 50 IKAA investigational CSc1ccc(NC(=O)N2CCC(n3nccc3NC(=O)c3ccccc3C)CC2)cc1 14963654 VYKGNPSUUGPCJT-UHFFFAOYSA-N 449.580 5.035 0 50 IKAA FC(F)(F)Oc1ccc(CN2CCC(n3c(C4CCC4)nc4cccnc43)CC2)cc1 14984919 XSTUBGALPDQMJS-UHFFFAOYSA-N 430.474 5.435 0 50 IKAA C[C@@H]1O[C@H](n2c3ccccc3c3ccccc32)[C@@H](C)O[C@H]1n1c2ccccc2c2ccccc21 248000786 FPILFFLXHSKNOF-MNVPHMDFSA-N 446.550 7.424 0 50 IKAA O=S(=O)(c1ccc(-c2csc(Nc3cccc4ccccc34)n2)cc1)N1CCCC1 753155 RJVCKCWQOQNOEH-UHFFFAOYSA-N 435.574 5.491 0 50 IKAA COc1ccc(-c2cc(=O)oc3cc(OCC(=O)Nc4ccccc4Cl)ccc23)cc1 950434 SXVKFSBNLFAYBR-UHFFFAOYSA-N 435.863 5.140 0 50 IKAA COc1ccc(/C=C/C(=O)Nc2ccc(C)cc2NC(=O)/C=C/c2ccc(OC)cc2)cc1 998655 USZWQJDYHCWDIV-CZCYGEDCSA-N 442.515 5.316 0 50 IKAA Cc1c(NC(=S)NC(=O)c2ccc(OC(C)C)cc2)cccc1-c1nc2ccccc2o1 1171158 GBOCSMSVFJFNBI-UHFFFAOYSA-N 445.544 5.717 0 50 IKAA COc1ccc(-c2nnc(SCc3ccccc3F)n2-c2ccc(Cl)cc2)cc1 2368673 LNHOLONOLZENAB-UHFFFAOYSA-N 425.916 6.028 0 50 IKAA Cc1cc(C)c(-c2csc(Cc3nc(-c4cc5ccccc5oc4=O)cs3)n2)cc1C 2700408 ZETUYIPGZRZFLP-UHFFFAOYSA-N 444.581 6.556 0 50 IKAA Cc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)N2[C@H](C)CCC[C@H]2C)cc1C 2838642 MXHBKSZPZHYULX-NHCUHLMSSA-N 448.636 5.357 0 50 IKAA Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=O)c1cccc(Br)c1 2929922 CUWCUCBIJUFWRB-UHFFFAOYSA-N 441.712 6.471 0 50 IKAA Cc1ccc(C(=O)Nc2ccc3oc(-c4ccc(Cl)cc4Cl)nc3c2)c(Cl)c1 2998202 JGTKKMSBBRJTAI-UHFFFAOYSA-N 431.706 7.016 0 50 IKAA COc1ccc([C@@H]2CC(c3ccc(Br)cc3)=NN2c2ccccc2F)cc1 4012753 KQUFZFSHTHYTSD-QFIPXVFZSA-N 425.301 5.953 0 50 IKAA CN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1 9226898 FRODUETZKHJEHQ-UHFFFAOYSA-N 449.359 5.066 0 50 IKAA O=C1CC[C@@H]2CN(Cc3ccncc3)CC[C@@H]2N1CCC(c1ccccc1)c1ccccc1 12246802 NLBUZKZVCCMEIH-IAPPQJPRSA-N 439.603 5.117 0 50 IKAA Cc1[nH]c2c(C(=O)N(Cc3cccc(OC[C@@H]4CCCN(C)C4)c3)C3CC3)cccc2c1C 14888479 STAGANWJHWGPEU-JOCHJYFZSA-N 445.607 5.310 0 50 IKAA CC[C@@H]1CCc2c(sc(NC(=O)CCCC(=O)O)c2C(=O)Nc2cccc(C)c2)C1 17096038 IJJFXVHZILFXAE-OAHLLOKOSA-N 428.554 5.017 0 50 IKAA COc1ccccc1NC(=O)Nc1ccnn1C1CCN([C@H](C)Cc2ccc(C)cc2)CC1 20512903 ADVVICISVLGJHY-HXUWFJFHSA-N 447.583 5.112 0 50 IKAA O=C(c1cnn2c(C(F)F)cc(-c3ccccc3)nc12)N1CCC[C@@H]1c1cccc(F)c1 21150814 ZPVYYHOVTNIXNH-HXUWFJFHSA-N 436.437 5.450 0 50 IKAA S=C(NCc1ccccc1)N1N=C(c2ccco2)C[C@H]1c1cccc(Br)c1 225518029 ZBOMHTIZXGUWHN-IBGZPJMESA-N 440.366 5.268 0 50 IKAA Cc1occc1-c1nnc(SC[C@@H]2CCN(C(=O)c3ccccc3)C2)n1-c1ccccc1 253398024 JTJZOGGHSFJXDR-LJQANCHMSA-N 444.560 5.090 0 50 IKAA CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)C(=O)CCC(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 257349342 NLTVGCSJCAMTNB-IYYXITIISA-N 426.729 8.313 0 50 IKAA CN(C(=O)Nc1cccc(S(C)(=O)=O)c1)[C@@H](c1ccc(F)cc1)c1ccc(Cl)cc1 483441368 OAVXULSAGJKAGI-OAQYLSRUSA-N 446.931 5.136 0 50 IKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CC(C)C)[C@H](c3ccc(F)c(F)c3)C2=C1O 888090569 JFQUJSQRPQSOHA-QFIPXVFZSA-N 435.474 5.425 0 50 IKAA Cc1ccc([C@@H]2SC[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 958527983 JWJBPVXOGRROOW-ZEQRLZLVSA-N 445.540 5.445 0 50 IKAA COc1cccc(-c2nc(-c3cc4ccccc4cn3)nn2[C@@H]2CCCCC2(C)C)c1OC 1875348468 RWHHANMTXGOIOP-HSZRJFAPSA-N 442.563 6.319 0 50 IKAA Cc1nn(-c2ccc(Cl)c(Cl)c2)c(C)c1CC(=O)N1c2ccccc2[C@H](N)C1(C)C 2325776501 SEPXQZRIEWJZBV-QFIPXVFZSA-N 443.378 5.164 0 50 IKAA COc1cccc(Oc2ccc(C(=O)N3CCC(Oc4ccc(Cl)cc4)CC3)nc2)c1 2325822776 OJKINTMXQJRPKN-UHFFFAOYSA-N 438.911 5.220 0 50 IKAA Brc1cn(C2CC2)c2ncnc(NCc3ccc(Oc4ccccc4)cc3)c12 2325824653 LNAOGGWYAWEHJF-UHFFFAOYSA-N 435.325 5.933 0 50 IKAA Cc1cccc(C)c1OCC(=O)Nc1ccc(Cl)c(-c2nc3ccccc3c(=O)o2)c1 692534 MTQKZHNHAWWPML-UHFFFAOYSA-N 434.879 5.143 0 50 IKAA O=C(CSc1nc(-c2ccc(Cl)cc2)cc(C(F)(F)F)n1)Nc1nccs1 1067892 MBYRXYGTFUPEFD-UHFFFAOYSA-N 430.864 5.003 0 50 IKAA Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3cn(C(C)C)c4ccccc34)C2=O)c1 1161547 AWRPJNODEVVLLK-MTJSOVHGSA-N 433.533 5.206 0 50 IKAA CCc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccccc2Cl)cc1 2862382 HKWNEJNPCBVZTI-DEOSSOPVSA-N 443.930 6.063 0 50 IKAA Cc1ccc(C(=O)N(Cc2cccc(OC[C@H]3CC=CCC3)c2)Cc2ccccn2)s1 12217554 BFKBHYJJGPGOAO-NRFANRHFSA-N 432.589 6.029 0 50 IKAA CCN(CC)CC[C@]1(c2ccccc2)C(=O)N(N(C)Cc2cccs2)c2ccccc21 71767370 GVQTYFMGGKJAGY-AREMUKBSSA-N 433.621 5.160 0 50 IKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(N5CCCC5)=CC[C@]4(C)[C@@H]3CC[C@@]12C 253609442 RGRNUVRIJBGXEL-CYHUXVSVSA-N 439.772 8.697 0 50 IKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C(C)C)[C@@H](C3=Cc4ccccc4OC3)C2=C1O 409413369 BNODSQPSQQEQLX-XMMPIXPASA-N 439.515 5.500 0 50 IKAA C[C@H](N[C@H](C)CCc1ccc(O)cc1)C12C[C@H]3C[C@@H](CC(c4ccc(Cl)cc4)(C3)C1)C2 821820835 UZLRNWOPZLQSDK-YRSQNSFJSA-N 438.055 6.883 0 50 IKAA C[C@]1(Cc2ccc(OC(F)(F)F)cc2)CCCN1C(=O)Nc1ccc(C(F)(F)F)cc1 1875306232 YBTCAZDWCBXUHG-LJQANCHMSA-N 446.391 6.233 0 50 IKAA Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)c(C)c1 731773 YDVOIXRBVOYLEJ-UHFFFAOYSA-N 449.963 5.387 0 50 IKAA CCc1cccc(C)c1N(C(=O)Cn1c(-c2ccco2)nc2ccccc21)[C@@H](C)COC 1109054 QRPXTTHCZKPOKV-IBGZPJMESA-N 431.536 5.235 0 50 IKAA CCOc1cc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc(OCC)c1OCC 1189125 QVFXVIJWUFWNAP-UHFFFAOYSA-N 432.731 6.095 0 50 IKAA Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)c1sc2ccccc2c1Cl 2754574 VSVZUFQAGVVLFP-UHFFFAOYSA-N 430.360 6.322 0 50 IKAA CCOc1ccc(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1OCC 2844043 KXGWPJNIMAIXBU-UHFFFAOYSA-N 432.545 6.321 0 50 IKAA COc1cc(/C=C2/N=C(/C=C/c3ccccc3)OC2=O)ccc1OCc1ccc(Cl)cc1 2994933 DIKWENWLHOSYSG-PWGZALKNSA-N 445.902 5.937 0 50 IKAA O=C(CCc1[nH]nc2c1CCCC2)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccccc1F 11819500 JKVOTMKYAYOVPZ-MHZLTWQESA-N 442.538 5.016 0 50 IKAA COc1ccc2cc(C(=O)N3CCC[C@H](C(=O)c4cccc5ccccc45)C3)n(C)c2c1 12449208 HJKIEPITAKCUKT-FQEVSTJZSA-N 426.516 5.075 0 50 IKAA Cc1cc(C)c(C(=O)N2CCC(CCC(=O)N3CCC(Cc4ccccc4)CC3)CC2)o1 12479054 YCASYUVWVHHQRJ-UHFFFAOYSA-N 436.596 5.010 0 50 IKAA O[C@H](c1ccc2c(c1)CN(Cc1ccccn1)CCO2)C(c1ccccc1)c1ccccc1 14996790 FJGRVMOEMVXXRW-GDLZYMKVSA-N 436.555 5.342 0 50 IKAA CCc1nnc2sc(-c3ccc(NC(=O)C(c4ccccc4)c4ccccc4)cc3)nn12 16162669 GXVCJRICWNCABP-UHFFFAOYSA-N 439.544 5.186 0 50 IKAA COC(=O)c1c(NC(=O)c2cc(-c3cccnc3)nc3c(C)cccc23)sc(C)c1C 17097519 LNAJVNGHSJFGLX-UHFFFAOYSA-N 431.517 5.322 0 50 IKAA Clc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4cccs4)=NN32)cc1 17265455 VQDJVPLDKUHNOL-PXNSSMCTSA-N 445.769 6.406 0 50 IKAA Cn1c(SCc2ccccc2)nnc1[C@H]1CCCN(Cc2cccc3cccnc23)C1 20536951 MORLFUIGVHAFLJ-QFIPXVFZSA-N 429.593 5.035 0 50 IKAA O=C(NC[C@@H](C(=O)O)c1ccc2ccccc2c1)OCC1c2ccccc2-c2ccccc21 44831609 IVJNXALXMHWGMW-RUZDIDTESA-N 437.495 5.547 0 50 IKAA CSc1cccc(NC(=O)Nc2ccc(Nc3cc(-n4ccnc4)nc(C)n3)cc2)c1 72116119 QJRDWASNYZHGRX-UHFFFAOYSA-N 431.525 5.080 0 50 IKAA CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(C(=O)OC)cc2)cc1 254490327 ILTVNBQABQMWBD-ZCYQVOJMSA-N 428.488 5.114 0 50 IKAA C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1C/C(=C\c1ccc(C(F)(F)F)cc1)[C@H]2O 1857524975 IVXHYDUXTYURSY-IJIWUWSRSA-N 446.553 6.383 0 50 IKAA CC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)c1cc(Cl)c2ncccc2c1F 2325862091 IXGDNAUYIAMECV-UHFFFAOYSA-N 442.918 6.070 0 50 IKAA COC(=O)c1cc(Oc2ncnc3scc(-c4ccc(C)c(C)c4)c23)cc(C(=O)OC)c1 628343 JEYOFOINWGCXTO-UHFFFAOYSA-N 448.500 5.341 0 50 IKAA Cc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(N)=O)CC[C@H](C)C4)c3ccccc3n2)o1 652477 QRDDBWUURCHYTM-ZDUSSCGKSA-N 445.544 5.341 0 50 IKAA O=C(COC(=O)c1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1)c1ccccc1 990477 LPQAJOZNYWJJBN-UHFFFAOYSA-N 428.271 5.285 0 50 IKAA O=C(c1cnn2c1N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F)N1CCCc2ccccc21 1061791 JBCLIPOWANGODI-AZUAARDMSA-N 426.442 5.136 0 50 IKAA O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cc(-c2ccncc2)nc2ccccc12 1068287 PEAJVAROWDBTLI-UHFFFAOYSA-N 427.813 6.221 0 50 IKAA CCc1ccccc1NC(=O)CSc1nnc(-c2ccc(Br)cc2)n1CC 1142286 YEIFPCXWNYGASO-UHFFFAOYSA-N 445.386 5.021 0 50 IKAA COc1cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)ccc1OCc1ccccc1 1183272 UPUROXXFYNDNMU-HAHDFKILSA-N 431.513 5.511 0 50 IKAA COc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(Cl)cc4Cl)cc3n2)cc1 1220411 RZGWLTPOANPQGL-UHFFFAOYSA-N 427.291 5.297 0 50 IKAA COc1cccc(CC[C@]2(O)CCC[C@@H]3[C@H]2CCC[C@@]3(O)CCc2cccc(OC)c2)c1 1319124 IPWGEHIMZTUZSY-BIYDSLDMSA-N 438.608 5.332 0 50 IKAA COc1ccc(OC)c([C@@H](Nc2ccccc2)P(=O)(OCC(C)C)OCC(C)C)c1 1749308 JHJPYVDMUHWDAS-QHCPKHFHSA-N 435.501 6.353 0 50 IKAA COc1ccc(OCc2ccccc2F)c(/C=C2/N=C(c3ccc(Cl)cc3)OC2=O)c1 2821998 LWASOSVZGFGBPL-FYJGNVAPSA-N 437.854 5.411 0 50 IKAA Cc1ccc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 2872143 FFNFZSSTMZHQDB-NRFANRHFSA-N 436.294 6.158 0 50 IKAA CCOc1ccc(C(=O)Nc2cccc(-c3nc4cc(C)c(C)cc4o3)c2C)cc1Cl 2983922 PFPLMZADDUWRGQ-UHFFFAOYSA-N 434.923 6.724 0 50 IKAA C/C=C(\C)CN1CCC(c2nnc(SCc3cccnc3)n2Cc2ccccc2)CC1 11910712 WMQBSLHOJZFXEY-BIMFAAKUSA-N 433.625 5.159 0 50 IKAA CCn1nc(C)c(CN2CCC(C(=O)Nc3cccc(-c4cccc(F)c4)c3)CC2)c1C 12001911 PGLXAQKNYUPMPT-UHFFFAOYSA-N 434.559 5.177 0 50 IKAA COc1cccc(-c2ccccc2NC(=O)C2CCN(Cc3csc(C(C)=O)c3)CC2)c1 12477150 ZPENVHBZSARZNU-UHFFFAOYSA-N 448.588 5.477 0 50 IKAA CC(=O)c1ccccc1C(=O)N1CCC[C@H](C(=O)c2ccc(-c3ccccc3)c(F)c2)C1 14948320 RNSDNIGSVWNZGV-NRFANRHFSA-N 429.491 5.430 0 50 IKAA CCOc1ccc(CN2CCOc3c(cc(-c4cccc(OC)c4OC)cc3OC)C2)cc1 15005286 BMPXXNKDXBUSLL-UHFFFAOYSA-N 449.547 5.173 0 50 IKAA O=C(Nc1ccccc1)c1c(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)sc2c1CCCCC2 19632216 CFDRLVBVNYLYSL-DLBZAZTESA-N 440.565 5.099 0 50 IKAA COc1ccccc1[C@@H]1Oc2ccccc2C2=C1[C@@H](c1ccc(Cl)cc1)N1NC=NC1=N2 19892158 IOTSMFPFDZENLI-RPWUZVMVSA-N 442.906 5.153 0 50 IKAA COc1ccc(-n2nc(C3CC3)c3c(C(F)F)cc(-c4cccc5ccccc45)nc32)cc1 20615250 UWTUFRVQAXAWDV-UHFFFAOYSA-N 441.481 7.064 0 50 IKAA Cc1ccc([C@H]2CC(c3cccs3)=NN2c2nc(-c3ccc(Cl)cc3)cs2)cc1 28064612 YBUJFCSSQSKNMT-OAQYLSRUSA-N 436.005 7.189 0 50 IKAA O=C(Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1)Nc1cccc(Cl)c1 55554096 JDXMKFRERTZFBZ-UHFFFAOYSA-N 438.934 5.445 0 50 IKAA Fc1ccc(OC2=CCN(C[C@@H]3COC(c4ccccc4)(c4ccccc4)O3)CC2)cc1 95918259 FYZQRYJEDDUFJB-AREMUKBSSA-N 431.507 5.111 0 50 IKAA CC(C)c1noc(-c2ccc(NC(=O)NCc3cccnc3Oc3cccc(F)c3)cc2)n1 110960119 AWWQFFHORDYPBO-UHFFFAOYSA-N 447.470 5.508 0 50 IKAA O=C(NCc1ccc2[nH]c3c(c2c1)CCCC3)c1cc(-c2ccc3c(c2)CCCC3)on1 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Cc1ccc(C(=O)Nc2ccc(N3CCC(N[C@H](C)Cc4ccsc4)CC3)cc2)c(C)c1 11881114 PLNYJDYFKZJGSN-OAQYLSRUSA-N 447.648 5.807 0 50 IKAA COc1cccc(CNCc2cn(-c3ccc(C)cc3)nc2-c2ccc(F)cc2)c1OC 12432407 KCFTUAITJSMJCN-UHFFFAOYSA-N 431.511 5.294 0 50 IKAA O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccc(I)cc1Cl 12655650 YXQJKVUCGRKMHI-UHFFFAOYSA-N 429.729 5.490 0 50 IKAA Cc1ccc(-c2cc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)c3ccccc3n2)o1 19850979 SGRGFXFPAURHDC-JXMROGBWSA-N 437.543 5.274 0 50 IKAA COc1ccc(-n2nc(C3CC3)c3c(C(F)F)cc(-c4ccc(Cl)cc4)nc32)cc1 20602854 BAOYCIJQVWGYSP-UHFFFAOYSA-N 425.866 6.565 0 50 IKAA CC(C)c1csc(CN2CCC(n3nccc3NC(=O)c3ccccc3Cl)CC2)n1 67840876 BLJLQLSDZWAZSD-UHFFFAOYSA-N 444.004 5.206 0 50 IKAA COc1ccc(Cl)c(CN(C)N2C(=O)[C@@H](c3ccccc3)c3ccccc32)c1Cl 96545077 UDBNFICHHOQVKX-NRFANRHFSA-N 427.331 5.528 0 50 IKAA O=C1[C@H]2[C@@H](c3ccccc3)N(c3ccccc3)O[C@H]2C(=O)N1c1c(Cl)cccc1Cl 229994540 GWFDKPXTLMKEHJ-QKNQBKEWSA-N 439.298 5.045 0 50 IKAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CCC[C@@H](C(C)(C)C)C3)c12 1875318187 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Cc1oc2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2c1C(=O)OC(C)C 8432551 CZMNWGUDXDBTQQ-UHFFFAOYSA-N 442.320 5.414 0 50 IKAA C[C@H]1CCCC[C@H]1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccco1)CC2 8685423 FXSYYMGBMPXVBO-FJYWNGDUSA-N 444.531 5.166 0 50 IKAA Cc1ccccc1-n1ncc2c1CC(C)(C)C[C@H]2NCc1ccc(OC(C)C)c(CO)c1 12058099 VWNPUKVXNZYGIX-HSZRJFAPSA-N 433.596 5.264 0 50 IKAA O=C(N[C@H](c1cccnc1)C(F)(F)F)c1ccc2oc(CCCc3ccccc3)nc2c1 12302063 MMIHDIQDSHMUEZ-JOCHJYFZSA-N 439.437 5.432 0 50 IKAA CCN(CC)C(=O)C1CCN(Cc2cn(-c3cccc(C)c3)nc2-c2cccc(F)c2)CC1 12714774 HRYSNFFVVDGCRM-UHFFFAOYSA-N 448.586 5.067 0 50 IKAA COc1ccc(/C=C/CN2CCC[C@@H](c3nc(SCc4ccccn4)ncc3C)C2)cc1 14887770 CBNGNHRWVRXZFI-YHCZKZFASA-N 446.620 5.374 0 50 IKAA COc1ccc(-c2cc3c(c(OC)c2)OCCN([C@@H](C)CCc2ccc(O)cc2)C3)cc1 15000923 MRNXPXHJOBFQOM-IBGZPJMESA-N 433.548 5.292 0 50 IKAA CCOc1ccccc1NC(=O)c1ccsc1NC(=O)c1cc(Cl)ccc1OC 16400342 GQKBGBAYSKCVAP-UHFFFAOYSA-N 430.913 5.313 0 50 IKAA CC(=O)Nc1ccc(CN2CCc3c([nH]c4ccccc34)[C@H]2c2cnn(C(C)C)c2)s1 20776552 RZJKVFPPXHOHQH-XMMPIXPASA-N 433.581 5.113 0 50 IKAA Clc1ccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2cccc(Cl)c2)cc1 25783835 ODGAOMDKZCQZCD-XZOQPEGZSA-N 447.325 5.798 0 50 IKAA CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H]([C@H](C)CCCC(C)C)CC[C@@H]4[C@H]3CC[C@@]2(O)C1 36371534 XGBHFLNWQIPOQW-KTCSEJRBSA-N 446.716 7.154 0 50 IKAA COCCC(=O)N1CCOc2c(O)cc(-c3ccc4sc5ccccc5c4c3)cc2C1 67982480 JVNKZNFXVFSTDO-UHFFFAOYSA-N 433.529 5.185 0 50 IKAA C/C=C/c1c(C(C)C)nc(C(C)C)c([C@H](C)O)c1-c1ccc(F)cc1OCc1ccccc1 85221462 HERVQUFQZXZOBU-OEMHODTASA-N 447.594 7.800 0 50 IKAA Cc1cccc(-c2nc(CC(=O)Nc3ccc(Cc4nc(C(C)C)no4)cc3)cs2)c1 170595901 PSQLXKSYPJUXIX-UHFFFAOYSA-N 432.549 5.397 0 50 IKAA CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(Cl)cc6)[nH]c5c4)[nH]c3c2)CC1 205898505 QXGLWDFFMBHOFL-UHFFFAOYSA-N 442.954 5.178 0 50 IKAA O=C(O)c1cc(Cl)cc2c1N[C@H](c1cccc(OC(F)(F)F)c1)[C@H]1[C@H]3CC[C@@H](C3)[C@H]21 247395680 MDYBVKDISQFLKR-QIHWDGOPSA-N 437.845 6.233 0 50 IKAA O=C(Nc1ccc(Cl)cc1)[C@H]1CN(C(=O)c2cccc(-c3ccco3)c2)CC(F)(F)C1 1772598922 PMTPYUTZAJWGPE-QGZVFWFLSA-N 444.865 5.336 0 50 IKAA CCN(CC)C(=S)NC(=O)c1cc(-c2cccc(OCC(C)C)c2)nc2ccccc12 647915 UYXDRJLERKFKDC-UHFFFAOYSA-N 435.593 5.293 0 50 IKAA COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)OCC(=O)c2ccc(Cl)cc2)cc1 991677 LRBWAHBMLFINCL-UHFFFAOYSA-N 446.890 5.241 0 50 IKAA CCC(CC)C(=O)Nc1cccc(S(=O)(=O)c2cccc(NC(=O)C(CC)CC)c2)c1 1074494 DOWDJPCYFZEHBW-UHFFFAOYSA-N 444.597 5.269 0 50 IKAA Cc1c(Cl)cccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 1152534 JMTWYDBKNZXOGS-UHFFFAOYSA-N 449.359 5.136 0 50 IKAA Cc1ccc(OC(=O)CCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1 1153282 OSLFXCUXKBAYEJ-UHFFFAOYSA-N 430.529 5.904 0 50 IKAA Cc1ccc(N(CC(=O)Nc2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)cc1C 1171423 JFIFFLMZTYROCG-UHFFFAOYSA-N 442.968 5.099 0 50 IKAA S=C(Nc1cnn(Cc2ccc(Cl)cc2)c1)N(Cc1ccccc1)Cc1ccccc1 2732965 DTCKDXNVGNPIPL-UHFFFAOYSA-N 447.007 5.984 0 50 IKAA O=C(Nc1ccc(I)cc1C(F)(F)F)c1cc2ccccc2o1 2850689 OATOBFAJZXKRDD-UHFFFAOYSA-N 431.151 5.309 0 50 IKAA CCOCN(C(=O)Cn1c(Cc2ccccc2)nc2ccccc21)c1c(C)cccc1CC 8779004 DAQLOCBHFVDBBR-UHFFFAOYSA-N 441.575 5.525 0 50 IKAA Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(C(=O)Nc2nccs2)cc1 8909475 RQSNWNDEGDCOBL-UHFFFAOYSA-N 438.896 5.265 0 50 IKAA Cc1nc([C@@H](C)N(C)C(=O)c2ccc3oc(CCCc4ccccc4)nc3c2)c(C)s1 12053034 HXGXERBUXOHSRE-MRXNPFEDSA-N 433.577 5.910 0 50 IKAA CC1(C)C[C@H](NC2CCN(c3ccc(NC(=O)c4cccc(Cl)c4)cc3)CC2)CCO1 12247646 UPENHNWTRDCTCQ-JOCHJYFZSA-N 442.003 5.108 0 50 IKAA COc1ccccc1-n1c(/C=C/c2ccc(Br)cc2O)nc2ccccc2c1=O 16183379 ILLGWSHCWGRFDV-ACCUITESSA-N 449.304 5.033 0 50 IKAA COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 118927563 FDKJNVMJOZNFQP-XCFZJUKMSA-N 430.629 6.086 0 50 IKAA Cc1ccccc1-c1nc(CNCc2cccc(NC(=O)c3ccccc3Cl)c2)no1 170611901 CXWHKEDTRCCJQM-UHFFFAOYSA-N 432.911 5.241 0 50 IKAA Cc1ccc(NCN2C(=O)S/C(=C\c3ccccc3OCc3ccccc3)C2=O)cc1 210974658 PZFCNDBOSZDDGN-HAHDFKILSA-N 430.529 5.680 0 50 IKAA O=C(Nc1ccc2c(c1)N(C(=O)Cc1ccccc1)CC2)c1ccc(-c2cccs2)cn1 1875337052 QHTQXYLYKAMHHO-UHFFFAOYSA-N 439.540 5.194 0 50 IKAA O=C(Cc1cc2c(ccc3ccccc32)o1)NCc1cccc(-c2nc(C(=O)O)cs2)c1 2325852840 VPIHNUXPSUUIFH-UHFFFAOYSA-N 442.496 5.267 0 50 IKAA CCOC(=O)[C@H](CC)Oc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1 942774 ASSZKVAPTYGQRR-INIZCTEOSA-N 447.281 5.068 0 50 IKAA COc1ccccc1CCNC(=O)c1cc(-c2ccccn2)nc2c(C)c(Cl)ccc12 1073957 XGOIEMSBTRARSN-UHFFFAOYSA-N 431.923 5.240 0 50 IKAA CC[C@H](Oc1ccccc1)C(=O)Nc1cc(C)ccc1NC(=O)[C@@H](CC)Oc1ccccc1 1115185 FNDNFNGDOOWAOK-RPBOFIJWSA-N 446.547 5.587 0 50 IKAA COc1ccc(-c2nc3cc(NC(=O)COc4ccc(Cl)cc4Cl)ccc3o2)cc1 1156718 HOPZEGSMQXPIFO-UHFFFAOYSA-N 443.286 5.828 0 50 IKAA Fc1ccccc1[C@H]1C2=C(N=C3N=CNN31)c1ccccc1O[C@@H]2c1ccccc1Cl 2253761 NGXMDLYUDFURFW-XZOQPEGZSA-N 430.870 5.283 0 50 IKAA COc1ccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2ccc(Cl)cc2)cc1 4201894 AYPMXCIGTQUCFB-ZEQRLZLVSA-N 442.906 5.153 0 50 IKAA COC(=O)c1c(NC(=O)c2cc(-c3ccccn3)nc3c(C)cc(C)cc23)sc(C)c1C 6429623 NTZVIFIOVFODBQ-UHFFFAOYSA-N 445.544 5.631 0 50 IKAA CC1(C)CC(=O)c2c(oc3ccc(NS(=O)(=O)c4cc(Cl)ccc4Cl)cc23)C1 8439998 XELVNANCEFKCKZ-UHFFFAOYSA-N 438.332 5.696 0 50 IKAA COc1cccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2cccnc2)c1 9461667 LROVZOAGPFJGQA-RBBKRZOGSA-N 436.309 5.095 0 50 IKAA COCc1ccc(CN2CCC(C(=O)Nc3ccc(Oc4ccccc4F)cc3)CC2)o1 12074445 LUDIYAVJNKAVSD-UHFFFAOYSA-N 438.499 5.208 0 50 IKAA Cc1cc(=O)c(C(=O)NC2CC2)c2n1-c1ccc(Cl)cc1S[C@@H](c1ccsc1)C2 12149883 LDPQPJXACLSOCL-LJQANCHMSA-N 442.993 5.143 0 50 IKAA CCOc1cc(NC(=O)c2cc(-c3ccc(Cl)c(Cl)c3)[nH]n2)ccc1OC(F)F 13960315 WUBVGFWORNFFJL-UHFFFAOYSA-N 442.249 5.636 0 50 IKAA Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)NCCc4c[nH]c5ccccc45)c3n2)cc1 13961417 KLZXAJIUTVPJSF-UHFFFAOYSA-N 445.473 5.096 0 50 IKAA Cc1nn(C(=O)c2c(F)c(F)c(F)c(F)c2F)c(C)c1Sc1ccc(Cl)cc1 16976037 LAHXNWPXOFSVHL-UHFFFAOYSA-N 432.801 5.689 0 50 IKAA C[C@@H](O[C@H]1OCCN(Cc2ccccc2)C1=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 38400162 KVPJNHLVRGUYGQ-BFUOFWGJSA-N 447.375 5.187 0 50 IKAA in-vitro Cc1nc(O)c(C2=Nc3ccccc3C(c3ccccc3)(c3ccccc3)N2)c(C)c1Cl 253496589 TUTGNFLTQVAITE-UHFFFAOYSA-N 439.946 6.031 0 50 IKAA CC(=O)O[C@@H]1C=C[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@@]2(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]32)C1 257350432 XKOUVMYXXFCCBC-IRDZJDAISA-N 428.701 7.815 0 50 IKAA COc1ccc([C@@H]2CC(=O)Nc3cccc4c3c2cn4Cc2cccc(F)c2)c(OC)c1 409415634 UWBLUBHBHNDNOH-FQEVSTJZSA-N 430.479 5.320 0 50 IKAA CCS(=O)(=O)c1ccccc1Oc1ccc(N[C@@H](C)c2ccc(C(F)(F)F)cc2)cc1 465398309 GMAKBLUZCUYYCY-INIZCTEOSA-N 449.494 6.464 0 50 IKAA Cc1c2c(cc3c(-c4ccccc4)cc(=O)oc13)C(=O)CC1(CCN(C(C)(C)C)CC1)O2 828414758 GJLFBWCJBQNTLG-UHFFFAOYSA-N 431.532 5.367 0 50 IKAA CC(C)CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2C[C@H]2C(=O)NCC(C)C)cc1 1775977301 XXKXSJVCDZKTQZ-JWQCQUIFSA-N 445.607 5.840 0 50 IKAA Cc1ccc(-c2nc(NC(=O)[C@H]3C[C@@H]3c3ccccc3)sc2NC(=O)c2ccco2)cc1 1857798817 BZKYEWRJJFRTGY-MOPGFXCFSA-N 443.528 5.706 0 50 IKAA O=C(CSc1ncnc2scc(-c3ccc(Br)cc3)c12)N1CCCCC1 955566 FXCLTNXGVKYSGO-UHFFFAOYSA-N 448.411 5.225 0 50 IKAA Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(C)c(Cl)c3)cc2)cc1 1128236 CCNFZOHDGPGINZ-UHFFFAOYSA-N 428.941 5.034 0 50 IKAA O=C(Nc1ccc2oc(-c3cccc(Br)c3)nc2c1)c1cc2ccccc2o1 1216609 HLQIKQPWZLDQSW-UHFFFAOYSA-N 433.261 6.256 0 50 IKAA Cc1cc(NC(=S)Nc2cccc3ccccc23)nn1Cc1cccc(C(F)(F)F)c1 2728359 YOHYPFHXDDHPKX-UHFFFAOYSA-N 440.494 6.221 0 50 IKAA Cc1ccc(-c2cc(C(=O)Nc3cccnc3)c3cc(Br)ccc3n2)cc1C 2764644 XYFXRLRRZIIIGR-UHFFFAOYSA-N 432.321 5.928 0 50 IKAA Cc1c(Br)c(C(F)F)nn1[C@H](C)c1nnc(-c2ccc(OC(F)F)cc2)o1 2804253 VGLQFVLRAAYXJZ-MRVPVSSYSA-N 449.202 5.152 0 50 IKAA COCCSc1ccccc1C(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1 2865312 YPHVWTIZXOYKGJ-UHFFFAOYSA-N 434.586 6.263 0 50 IKAA Cc1sc2nc(SCC(=O)N(C3CCCCC3)C3CCCCC3)n(C)c(=O)c2c1C 3003246 DNRYSECANJABDG-UHFFFAOYSA-N 447.670 5.198 0 50 IKAA COc1ccc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@@H]2c2ccc(F)cc2)cc1 10060198 YCWCSZLREMFZBB-HSZRJFAPSA-N 428.467 5.112 0 50 IKAA Cc1onc(-c2ccccc2)c1C(=O)N1CCC(n2c(C3CCC3)nc3cccnc32)CC1 12098556 OBJZBPVEDWFOPA-UHFFFAOYSA-N 441.535 5.140 0 50 IKAA CCCO[C@@H]1CCCN(C(=O)c2csc3nc(-c4cccc(C(F)(F)F)c4)cn23)C1 12303731 NYCGRDKVODAPCT-MRXNPFEDSA-N 437.487 5.113 0 50 IKAA O=C(Nc1ccc(Oc2ccccc2F)cc1)C1CCN(C(=O)CCc2ccccc2)CC1 12576882 NJWSDFLSUKIVGJ-UHFFFAOYSA-N 446.522 5.428 0 50 IKAA COc1ccccc1CN1CCC(CN(CC(C)C)C(=O)c2c[nH]c3ccccc23)CC1 12591062 NPTRTWULTMOVBO-UHFFFAOYSA-N 433.596 5.187 0 50 IKAA CC[C@@H](C)c1ccc(-c2csc(NC(=O)Nc3ccccc3Br)n2)cc1 13746019 CQTURNLRHURDNC-CYBMUJFWSA-N 430.371 6.730 0 50 IKAA O=C(c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1)N1CCC[C@H]1c1ccco1 15671020 PAEJNYFRUHTDFL-AWEZNQCLSA-N 432.427 5.047 0 50 IKAA Cc1cccc2c(C(=O)N3CCN(c4ccccc4)CC3)cc(-c3ccc(Cl)cc3)nc12 19635118 NDUYAVYDHWWASG-UHFFFAOYSA-N 441.962 5.826 0 50 IKAA O=C(O)CCc1ccc(NCc2cccc3c2CCCN3CCOc2ccccc2)cc1F 68106498 VENOXIKBBUVHRY-UHFFFAOYSA-N 448.538 5.287 0 50 IKAA in-vitro CCCCC[C@H]1SC[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 725240778 BWGWBKWBFUGLKB-FCHUYYIVSA-N 425.550 5.344 0 50 IKAA COc1ccc([C@H](C)NC(=O)c2cccnc2Nc2ccc(Cl)c(Cl)c2)cc1OC 1875328902 QQVFCDMMVOPMPL-ZDUSSCGKSA-N 446.334 5.640 0 50 IKAA Cc1cc(C(=O)CSc2nnc3sc4ccccc4n23)c(C)n1CCc1ccccc1 628123 DGDBEWAVQRBTBI-UHFFFAOYSA-N 446.601 5.580 0 50 IKAA COc1ccc(Cl)cc1NC(=O)CSc1nc(C(C)(C)C)cc(C(F)(F)F)n1 1009128 WCDWEXKDXFDUHO-UHFFFAOYSA-N 433.883 5.186 0 50 IKAA Cc1cc(Cl)ccc1NC(=O)CSc1nnc(-c2cccs2)n1-c1ccccc1 2374152 BCKSIPWWPYYNDY-UHFFFAOYSA-N 440.981 5.688 0 50 IKAA CCCOC(=O)c1c(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)sc(C)c1-c1ccc(F)cc1 2764813 FJZXXBLABJKWAW-SJORKVTESA-N 445.512 5.035 0 50 IKAA O=C(Nc1nnc(CCc2ccccc2)s1)c1cc(-c2ccccc2)nc2ccccc12 2848196 PJPMAXPAAZXJPN-UHFFFAOYSA-N 436.540 5.791 0 50 IKAA Cc1cccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(C)cc(C)c4o3)c2C)c1 2985394 GBRXBSLXRRNXLV-UHFFFAOYSA-N 429.545 5.855 0 50 IKAA Cc1ccc(-c2nc3cc(NC(=O)c4cccc(Cl)c4Cl)ccc3o2)cc1Cl 2986260 IDNMNURTWMVNID-UHFFFAOYSA-N 431.706 7.016 0 50 IKAA CCCC[C@H](CC)COP(=O)(OC[C@H](CC)CCCC)OC[C@H](CC)CCCC 3875505 GTVWRXDRKAHEAD-SMIHKQSGSA-N 434.642 8.794 0 50 IKAA biogenic CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]12 5294725 HEYPZYMGRBQTOH-LIFBHLINSA-N 426.729 8.313 0 50 IKAA CCOc1ccccc1NC(=O)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 5654587 RMEFVOUNNVWLPX-UHFFFAOYSA-N 428.576 5.792 0 50 IKAA O=C(Nc1ccc(Br)cc1Br)C(c1ccccc1)c1ccccc1 9761173 DTUJDINNAYVMHB-UHFFFAOYSA-N 445.154 5.982 0 50 IKAA CCCCc1nc(CN2CCC[C@@H](C(=O)Nc3ccccc3-c3ccc(OC)cc3)C2)c[nH]1 11936744 AJRCDANKWRYMHK-OAQYLSRUSA-N 446.595 5.279 0 50 IKAA O=C(Nc1ccccc1Oc1cccnc1)[C@@H]1CCCN(C/C=C/c2ccc(F)cc2)C1 12307972 JMCDKRUGWXELCN-KOXUSJRISA-N 431.511 5.377 0 50 IKAA O=C(OCc1ccc(Cl)cc1)c1cccc(-c2nnn(Cc3ccc(Cl)cc3)n2)c1 12428667 ASHAYMDQASDONV-UHFFFAOYSA-N 439.302 5.052 0 50 IKAA CN(C)[C@@H](c1ccccc1)c1nnnn1[C@@H](/C=C\c1ccc(Cl)cc1Cl)C(C)(C)C 15636800 SMDIIMSRSWPTII-JAPRPYOESA-N 444.410 5.932 0 50 IKAA C[C@H](CCC(=O)Nc1ccc(Cl)cc1Cl)CC(=O)Nc1ccc(Cl)cc1Cl 22339517 DPUXJIYWJJPISL-LLVKDONJSA-N 448.177 6.684 0 50 IKAA O=C(CCc1ccccc1)Nc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 29131730 YPXLCXVERGDWHW-UHFFFAOYSA-N 436.511 6.303 0 50 IKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccncc2)cc1 238937228 UMLPMZKGGPUJSG-UNMCSNQZSA-N 436.309 5.095 0 50 IKAA Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cccc5ccccc45)[C@H]3C2=O)cc1 245309382 CKHWGQAGHQQPTC-TWJOJJKGSA-N 434.495 5.199 0 50 IKAA C1=C[C@H]2[C@@H]3[C@@H]1[C@H](CCSc1ccccc1)[C@H]1C=C[C@@H]([C@@H]31)[C@@H]2CCSc1ccccc1 248138734 AYZBXVIUEAERKV-DZZATQCDSA-N 430.682 7.448 0 50 IKAA COc1ccc(CC2=Nc3ccccc3C(c3ccccc3)(c3ccccc3)N2)cc1OC 334163523 VRPTVYOUZBGRCF-UHFFFAOYSA-N 434.539 5.872 0 50 IKAA O=C(O)[C@@H]1CC[C@@H](c2ccc(Cl)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 399807968 ZYYJYWWYFDMPRJ-ZEQRLZLVSA-N 447.918 5.879 0 50 IKAA C[C@H]1CCCN1C(=O)c1ccc(-c2ccc3[nH]c(O)c(-c4cccs4)c(=O)c3c2)cc1 2356148889 YZNPGUHUSDEEQB-HNNXBMFYSA-N 430.529 5.254 0 50 IKAA COc1ccc(-c2nc3c(cnn3-c3ccccc3)c3cc(OC)c(OC)cc23)cc1OC 689991 FHKTXCGDMDZUPU-UHFFFAOYSA-N 441.487 5.275 0 50 IKAA Cc1cccc(C(=O)NC(=S)Nc2ccc3nn(-c4cccc5ccccc45)nc3c2)c1 980500 LJUYHJNSBVZPDR-UHFFFAOYSA-N 437.528 5.009 0 50 IKAA COc1ccc(C2=Nc3ccccc3N[C@](C)(c3ccc(OC)cc3OC)C2)c(OC)c1 1199675 FHUGDUIGFGRWFS-SANMLTNESA-N 432.520 5.573 0 50 IKAA Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)Nc3ccccc3Oc3ccccc3)cc12 2091364 TXAVDOOXFAQQOV-UHFFFAOYSA-N 446.550 7.351 0 50 IKAA O=C(CCSCCC(=O)Nc1ccc2ccccc2c1)Nc1ccc2ccccc2c1 2752952 CEDUNDGRCDNARL-UHFFFAOYSA-N 428.557 6.084 0 50 IKAA Cc1nn(Cc2ccc(C(=O)Nc3ccccc3C(F)(F)F)o2)c(C)c1Br 2754804 CNKLNIRYNYRLGG-UHFFFAOYSA-N 442.235 5.175 0 50 IKAA CC[C@H](NC(=O)c1cnn2c(C(F)F)cc(-c3ccc(OC)cc3)nc12)c1ccccc1 2770457 ZBGKJQUKDBWPOI-IBGZPJMESA-N 436.462 5.224 0 50 IKAA COC(=O)c1ccc(Cl)cc1NC(=O)N[C@H](C)c1c(-n2cccc2)sc(C)c1C 8609958 JLVVGESCSCWCBT-CYBMUJFWSA-N 431.945 5.478 0 50 IKAA aggregator COCc1ccc(CN2CCc3c([nH]c4ccccc34)[C@@H]2c2cccc(OC)c2OC)o1 12303459 GCNPKHRHTMMXFU-VWLOTQADSA-N 432.520 5.072 0 50 IKAA Cc1ccccc1CCN1CCC(CN(C(=O)[C@@H]2CCOC(C)(C)C2)C2CCCC2)CC1 12758870 MLNBGNUUDUHRKX-RUZDIDTESA-N 440.672 5.226 0 50 IKAA CCn1ncc(CN2CCC[C@H](C(=O)Nc3cccc(-c4cc5ccccc5[nH]4)c3)C2)c1C 14949068 PZHQTEVQGUAXTM-QFIPXVFZSA-N 441.579 5.210 0 50 IKAA Fc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(F)cc2)cc1 17281948 GEUGYXBZEIABAQ-IFMALSPDSA-N 441.275 5.970 0 50 IKAA Cc1ccc(NC(=O)c2ccn([C@@H](C)C(=O)Nc3ccc(C)c(Cl)c3)n2)cc1Cl 20617327 VBELTYNGNYERDA-AWEZNQCLSA-N 431.323 5.259 0 50 IKAA O=C(O)CC[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1 100015575 XCGJIFAKUZNNOR-HNSKJHPRSA-N 442.911 5.342 0 50 IKAA O=C(N[C@]1(C(=O)O)CCCCc2ccccc21)OCC1c2ccccc2-c2ccccc21 226771079 VGXHHCDEOKEMTH-HHHXNRCGSA-N 427.500 5.232 0 50 IKAA COc1cccc(C2=NN3[C@H](C4CCCCC4)Oc4ccc(Br)cc4[C@H]3C2)c1 248263153 XRHXGICKFIGAPT-GGAORHGYSA-N 441.369 5.908 0 50 IKAA O=C(Nc1cccc(-c2cn3cc(C(F)(F)F)cc(Cl)c3n2)c1)c1ccc(F)cc1 263639806 JPESKCNYWKEWHC-UHFFFAOYSA-N 433.792 6.065 0 50 IKAA Cc1nc(Cc2ccccc2)sc1C(=O)N1CCC(Cc2nc3ccccc3[nH]2)CC1 328591899 QHJZQDIWSPAKEE-UHFFFAOYSA-N 430.577 5.014 0 50 IKAA O[C@H](CCc1ccccc1)COc1ccc(Sc2ccnc3cc(Cl)ccc23)cc1 1875309862 RUVYLTUXXMKIIJ-HXUWFJFHSA-N 435.976 6.412 0 50 IKAA Cc1cc(=N[C@H](CNC(=O)[C@@H]2CC[C@@H]3CCCC[C@H]3C2)[C@@H](C)C(C)C)[nH]c(C2CCC2)n1 1875336715 LREXVTIQIHROQW-KVFBUXGHSA-N 440.676 5.270 0 50 IKAA C[C@H]1C[C@@H](CNC(=O)NCCc2ccc(C3CCCCC3)cc2)CN1Cc1ccccc1 1875351573 AXYOLJRQTRDHFG-DHLKQENFSA-N 433.640 5.487 0 50 IKAA COc1ccc(-c2cc(C(=O)Nc3nnc(CC(C)(C)C)s3)c3ccccc3n2)cc1 647929 BBIDFGJRZCQLIX-UHFFFAOYSA-N 432.549 5.603 0 50 IKAA CCOC(=O)c1c(NC(=O)c2cccc(OC)c2OC)sc(C)c1-c1ccc(C)cc1 675982 SQHIUUOWVBYLIE-UHFFFAOYSA-N 439.533 5.478 0 50 IKAA COc1cc(NC(=O)c2ccc(OC(C)C)cc2)ccc1NC(=O)c1ccccc1Cl 1148876 VHYHORULNRMAOL-UHFFFAOYSA-N 438.911 5.640 0 50 IKAA Cc1ccc(Cl)cc1NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 1172234 XRJPEKWSKMRXPX-UHFFFAOYSA-N 449.359 5.136 0 50 IKAA COc1ccc(CCNc2ncnc3scc(-c4ccc(Cl)cc4)c23)cc1OC 1801877 LDBNPMSAXOTFMD-UHFFFAOYSA-N 425.941 5.684 0 50 IKAA Cc1c(Cc2ccccc2)sc(NC(=O)c2ccc(-c3ccccc3)cc2)c1C(N)=O 1807191 IUMHIUKPDIPMJX-UHFFFAOYSA-N 426.541 5.666 0 50 IKAA CCCOC(=O)c1ccc(NC(=O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)cc1 1807988 IMVBOINBICRNRH-UHFFFAOYSA-N 425.569 5.985 0 50 IKAA Cc1ccc(C(=O)[C@H](C)OC(=O)c2c(C)c(-c3ccc(C)cc3)nc3ccc(C)cc23)cc1 2079329 XRVAMWZZZRLWHF-NRFANRHFSA-N 437.539 6.564 0 50 IKAA CC[C@H](C)c1ccc(NC(=O)c2cc(-c3ccc(OC)cc3OC)nc3ccccc23)cc1 2081620 DOUSPLVGUVFACA-SFHVURJKSA-N 440.543 6.685 0 50 IKAA O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CCCSc1ccc(Cl)cc1 2868235 MENIOONOWOXOPG-UHFFFAOYSA-N 436.964 5.318 0 50 IKAA CCc1nn(-c2ccccc2)c2nc(-c3cccc(Cl)c3)c3cc(OC)c(OC)cc3c12 2877867 GLXASKBQILYYCF-UHFFFAOYSA-N 443.934 6.474 0 50 IKAA Cc1ccc(-c2cc(C(=O)NCc3ccccc3)c3c(-c4ccc(C)cc4)n[nH]c3n2)cc1 8602189 KNEDDYIQJBSXJX-UHFFFAOYSA-N 432.527 5.839 0 50 IKAA CC#C[C@]1(O)CC[C@H]2[C@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C 8681718 VKHAHZOOUSRJNA-XPNLVJAHSA-N 429.604 5.407 0 50 IKAA in-man O=C(Nc1ccc(Oc2ccccc2F)cc1)C1CCN(C(=O)CC2=CCCCC2)CC1 11814692 RFGDBQYJQXONCO-UHFFFAOYSA-N 436.527 5.686 0 50 IKAA CN(CC1CCN(CCc2ccc(Cl)cc2)CC1)C(=O)c1ccc(C(F)(F)F)cc1 12302764 SVFRTWBVMRMGGR-UHFFFAOYSA-N 438.921 5.386 0 50 IKAA CN(Cc1ccc(OCC[C@@H]2CCCCN2C(=O)c2cccnc2)cc1)Cc1cccs1 14993393 HTTSLYOTUZRYJU-QHCPKHFHSA-N 449.620 5.239 0 50 IKAA O=c1c2ccccc2nc(/C=C/c2cc(Br)ccc2O)n1Cc1ccccc1 15767516 LBNZSXZTLVQYKW-JLHYYAGUSA-N 433.305 5.083 0 50 IKAA Cn1c(SCc2ccccc2)nnc1[C@H]1CCCN(Cc2ccc3ncccc3c2)C1 20256315 CEIWORCYNQPQFK-QFIPXVFZSA-N 429.593 5.035 0 50 IKAA COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)N(Cc1ccc3c(c1)OCO3)CC2 22023283 VULRBXURXOLGHN-VWLOTQADSA-N 437.923 5.234 0 50 IKAA c1ccc(-c2ccc(-c3n[nH]cc3CN3CCN(c4nc5ccccc5o4)CC3)cc2)cc1 46106107 JQNRVPAGEDMZSD-UHFFFAOYSA-N 435.531 5.207 0 50 IKAA Cc1ccc2nc(-c3ccc(NC(=O)CN4CCN(c5ccccc5)CC4)cc3)sc2c1 54254233 XBOYUBCNSWXCGF-UHFFFAOYSA-N 442.588 5.032 0 50 IKAA Cc1sc(NC(=O)c2ccccc2)c([C@H](c2ccccc2)N2C[C@H](C)O[C@@H](C)C2)c1C 170620929 FMZHLCDGPJECMI-XFAGBWLFSA-N 434.605 5.816 0 50 IKAA O=C(Nc1nc(-c2cccc(C(F)(F)F)c2)cs1)c1cc(Br)ccc1F 1875303743 LKRRIWSHZBABEA-UHFFFAOYSA-N 445.235 5.983 0 50 IKAA Cc1nc(SCC(=O)Nc2c(F)cccc2F)c2cc(-c3ccccc3)sc2n1 952449 YWZYQTFVUZYSOJ-UHFFFAOYSA-N 427.501 5.676 0 50 IKAA CC1(C)CC(=O)c2c(nc3sc(C(=O)N4CCCCCC4)c(N)c3c2-c2ccccc2)C1 1100346 YBWSUQUBSVUFCM-UHFFFAOYSA-N 447.604 5.717 0 50 IKAA Cc1ccc2oc(C(=O)Nc3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)c(C)c2c1 1130859 BJBMUJNQXGITMX-UHFFFAOYSA-N 434.517 5.127 0 50 IKAA COc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4)cc3s2)cc1 1206457 QPCVVGPXHBPRAO-UHFFFAOYSA-N 449.557 5.288 0 50 IKAA O=C(Nc1ccccc1O)c1ccc(Oc2ccc(C(=O)Nc3ccccc3O)cc2)cc1 1225242 WZRLVAKMFOGBJW-UHFFFAOYSA-N 440.455 5.395 0 50 IKAA Cc1ccc(-c2cc(C(=O)Nc3c(F)c(F)c(F)c(F)c3F)c3ccccc3n2)s1 2100468 IKDVIDZSMNDCFX-UHFFFAOYSA-N 434.389 6.220 0 50 IKAA CC(C)CSc1nnc2n(CC(C)C)c3c(c(=O)n12)C1(CCCC1)Cc1ccccc1-3 2872467 MUYNDZBAVXBLFH-UHFFFAOYSA-N 436.625 5.330 0 50 IKAA COc1ccc(-c2cn3c(-c4ccccc4)c(-c4ccccc4)nc3n2CCCCO)cc1 8846620 MZQGQMLJZTUJNU-UHFFFAOYSA-N 437.543 5.918 0 50 IKAA Cc1nnc(SCc2nc(C(c3ccccc3)c3ccccc3)no2)n1-c1ccccc1 9546432 RPPJAEWYCXIAQF-UHFFFAOYSA-N 439.544 5.431 0 50 IKAA Cc1nc([C@@H](C)NCc2cn(-c3ccc(F)cc3F)nc2-c2ccccc2C)c(C)s1 11842749 TVCGGJHUWFVWQL-OAHLLOKOSA-N 438.547 6.050 0 50 IKAA COc1cccc(-c2nc3ccc(C(=O)N[C@H](c4ccccc4)c4ccncc4)cc3o2)c1 12306507 OJADLCHMSLUOSN-RUZDIDTESA-N 435.483 5.418 0 50 IKAA CCOC(=O)c1c(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)sc(C)c1-c1cccc(Cl)c1 13249734 LXUMPILQKAHCPB-HOTGVXAUSA-N 447.940 5.159 0 50 IKAA O=C(Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1)c1ccn(COc2ccccc2)n1 13959945 VAALHHIMPXOBTR-UHFFFAOYSA-N 434.565 5.096 0 50 IKAA COc1ccc(F)c(CN(Cc2cccnc2)C[C@@H]2CCCN(C3CCCCC3)C2)c1 15064566 WMBPBXQHCNXEAE-QFIPXVFZSA-N 425.592 5.276 0 50 IKAA O=C(NC12CC3CC(CC(C3)C1)C2)c1cnn2c1N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F 16474423 YXUXTGVWZCXDOV-ZJJNMPENSA-N 444.501 5.242 0 50 IKAA O=C(Nc1nnc(COc2ccc(Cl)cc2)s1)Nc1ccc(Cl)cc1Cl 17180036 PEMGPMGWAMLIAQ-UHFFFAOYSA-N 429.716 5.721 0 50 IKAA Clc1ccc(C2=NN3[C@H](c4cccc(Br)c4)Oc4ccccc4[C@H]3C2)cc1 39707537 QGELBIXOJGRLAN-IRLDBZIGSA-N 439.740 6.345 0 50 IKAA COc1ccc(NC(=O)Nc2ccc(Nc3nc(C)cc(N4CCCC4)n3)cc2)c(C)c1 72446860 HCTQUUSEXLUQEM-UHFFFAOYSA-N 432.528 5.090 0 50 IKAA O=C(c1cc(-c2ccc(Br)cc2)on1)N(Cc1cccs1)c1ccccn1 1857798607 QPMSLMFTHSTEJO-UHFFFAOYSA-N 440.322 5.408 0 50 IKAA O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCCC[C@H]1c1cccc(C(F)(F)F)c1 1875305970 OKKHOMGGHUNNBC-KRWDZBQOSA-N 432.364 6.363 0 50 IKAA O=C(Nc1cc(C(F)(F)F)ccc1Oc1ccc(Cl)c(Cl)c1)c1cccnc1 970039 BIBITSJVTPEPOO-UHFFFAOYSA-N 427.209 6.452 0 50 IKAA O=C(Nc1ccc(F)cc1)c1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O 1109338 YYXINYITLHWVLJ-UHFFFAOYSA-N 425.419 5.037 0 50 IKAA CCCOc1ccc(-c2csc3ncn(CC(=O)Nc4ccccc4CC)c(=O)c23)cc1 1912022 LENIHXFHAZUKDV-UHFFFAOYSA-N 447.560 5.115 0 50 IKAA O=c1c2ccccc2nc(SCc2cc(F)c(F)cc2Cl)n1Cc1ccccc1 2170558 GAUKGZXOJMWIBQ-UHFFFAOYSA-N 428.891 5.669 0 50 IKAA COc1ccc(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C2CCCCC2)cc1 2818009 CFGQHQWRJQIORP-UHFFFAOYSA-N 441.984 6.087 0 50 IKAA COc1c(C)cccc1C(=O)NC(=S)Nc1ccccc1-c1nc2ccccc2s1 2882912 TUHNNZWRWOPEGV-UHFFFAOYSA-N 433.558 5.407 0 50 IKAA O=C(NCc1ccco1)Nc1ccc(Cc2ccc(NC(=O)NCc3ccco3)cc2)cc1 2983487 CNQOHTQEPNLYAH-UHFFFAOYSA-N 444.491 5.107 0 50 IKAA COc1cc2nc(-c3ccccc3)c(CNCc3ccccc3Cl)cc2c(OC)c1OC 12330221 YWEOMFGQWRMNSD-UHFFFAOYSA-N 448.950 5.871 0 50 IKAA O=C(Nc1ccnn1C1CCN(Cc2cccc(Cl)c2)CC1)c1ccccc1Cl 12707352 DIRJIKFPJVSZAK-UHFFFAOYSA-N 429.351 5.279 0 50 IKAA COc1ccccc1/C=C/CN1CCOc2c(O)cc(-c3nc4ccccc4s3)cc2C1 15003425 SBYJFJPEVYTVRK-SOFGYWHQSA-N 444.556 5.585 0 50 IKAA CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2OCc2ccc(C)cc2)NC(=S)N1 18093771 CZQHOFMJVZACGI-DEOSSOPVSA-N 443.572 5.006 0 50 IKAA Clc1ccc2c(c1)[C@@H]1CC(c3cccs3)=NN1[C@H](c1ccc(Br)cc1)O2 100708075 ZNTXVVJENFSVJT-PXNSSMCTSA-N 445.769 6.406 0 50 IKAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(C(=O)N2[C@H](C)CCC[C@H]2C)cc1 239415392 UIILXEDQKHSJDS-OAGGEKHMSA-N 449.378 5.803 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C=C[C@H]3[C@H]4CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@]4(C)CC[C@H]32)C1 257350406 XGGXCIMQFOVACT-VZSNNFNBSA-N 442.728 8.061 0 50 IKAA COc1ccc(C(=O)Nc2cccc(-c3cn4cc(C(F)(F)F)cc(Cl)c4n3)c2)cc1 263639903 NWJUIHXZSNYMKS-UHFFFAOYSA-N 445.828 5.934 0 50 IKAA COc1ccccc1[C@H](N[C@H]1CCCN(c2ccc(C)cc2)C1=O)c1cccc(Cl)c1 2325873538 KSLYRYJCEMPSQC-UKILVPOCSA-N 434.967 5.532 0 50 IKAA COc1cc2c(cc1OC)[C@H](c1ccc(Cl)cc1Cl)N(c1ccc(C)cc1)C(=O)C2 630672 CFFFCADSIADNBQ-DEOSSOPVSA-N 442.342 5.998 0 50 IKAA CC[C@@H]1CCCCN1C(=O)c1cc2nc(-c3ccc(Cl)s3)cc(C(F)(F)F)n2n1 655342 JSSWNDBLBFNMLK-LLVKDONJSA-N 442.894 5.535 0 50 IKAA Cc1cccc(NC(=O)c2ccc(OCC(=O)Nc3cc(Cl)cc(Cl)c3)cc2)c1C 955493 ZFJMVDKJVVXHNZ-UHFFFAOYSA-N 443.330 5.880 0 50 IKAA Cc1ccc(-n2c(SCC(=O)Nc3cccc(C)c3C)nc3ccccc3c2=O)cc1 1088873 UPQXKRGBWRTVPJ-UHFFFAOYSA-N 429.545 5.042 0 50 IKAA O=C(Nc1cnn(Cc2ccc(Cl)cc2Cl)c1)Nc1cccc(Cl)c1Cl 1121437 SOKYMUJJMSMOQD-UHFFFAOYSA-N 430.122 6.189 0 50 IKAA O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1ccc(I)cc1 1168324 RAXVRPCUFLVZMQ-UHFFFAOYSA-N 439.256 5.087 0 50 IKAA CC1=C(C)C[C@@H](C(=O)O)[C@@H](C(=O)Nc2nc(-c3ccc(CC(C)C)cc3)c(C)s2)C1 2738071 YPVHDBPVFOTUSO-VQTJNVASSA-N 426.582 5.703 0 50 IKAA O=C(CCCOc1ccc(Cl)cc1Cl)N(Cc1ccccc1)Cc1ccccc1 2779687 AFWBMEBXUIZRMU-UHFFFAOYSA-N 428.359 6.381 0 50 IKAA Cc1ccccc1NC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccc(Cl)cc1 2812301 NMOCYVPCZULQDU-UHFFFAOYSA-N 430.895 5.339 0 50 IKAA Cc1ccc(SCC(=O)Nc2nnc(CC(c3ccccc3)c3ccccc3)s2)cc1 2845046 KXWHRPYZDNDKCA-UHFFFAOYSA-N 445.613 5.952 0 50 IKAA Cc1cccc(C(=O)Nc2ccc(NC(=O)[C@@H](C)Oc3ccc(Cl)cc3Cl)cc2)c1 2849883 AGLNOALSXXDBNM-OAHLLOKOSA-N 443.330 5.960 0 50 IKAA Brc1ccc(-c2nc3ccccc3nc2-c2ccccc2Br)cc1 2897968 OJZNONPLOGFHKH-UHFFFAOYSA-N 440.138 6.489 0 50 IKAA O=C(Nc1ccc(F)cc1)Nc1nnc(SCc2ccc(Cl)cc2Cl)s1 2978091 QTIQZHMWYBXFPB-UHFFFAOYSA-N 429.329 5.920 0 50 IKAA CC(=O)N(Cc1ccccc1)Cc1cn(-c2ccccc2)nc1-c1ccc2ccccc2c1 3308121 KQUUOXGYUUKUSS-UHFFFAOYSA-N 431.539 6.241 0 50 IKAA Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4cccc(Cl)c4)c3N2)cc1 8444653 HGPIEWULRCWKKL-ZWKOTPCHSA-N 434.849 5.758 0 50 IKAA CCOc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)[C@H](C)Oc2ccccc2)cc1 8603928 HYAFBNLXXDKOIC-KRWDZBQOSA-N 444.487 5.490 0 50 IKAA Cc1ccc(NC(=S)N[C@@H](NC(=O)c2ccccc2C)C(Cl)(Cl)Cl)c(C)c1 8672677 JHIPASCAAQGZNS-QGZVFWFLSA-N 444.815 5.025 0 50 IKAA C[C@@H](CC(F)(F)F)N1CCC(Oc2cc(Cl)ccc2C(=O)N2CCCCC2)CC1 12593186 PVTUHIMCXJWRTG-HNNXBMFYSA-N 432.914 5.150 0 50 IKAA O=C(NC12CC3CC(CC(C3)C1)C2)c1cnn2c1N[C@H](c1ccccc1)C[C@H]2C(F)(F)F 16474420 YXUXTGVWZCXDOV-SRDOPONQSA-N 444.501 5.242 0 50 IKAA O=C(Nn1c(=S)[nH]c2sc3c(c2c1=O)CCCCCC3)c1csc2ccccc12 19634784 ZOHKUSIAHOJEFM-UHFFFAOYSA-N 441.603 5.378 0 50 IKAA CC1(C)Cc2c(sc3ncn4nc(-c5cc6ccccc6cc5O)nc4c23)C(C)(C)N1 19708506 CAELGYDQNNLYJP-UHFFFAOYSA-N 429.549 5.024 0 50 IKAA CCn1cc([C@H](C)NC(=O)c2cc3c(C(F)(F)F)nn(-c4ccccc4)c3s2)c(C)n1 20606883 HCQZVIWWOMNWRR-LBPRGKRZSA-N 447.486 5.122 0 50 IKAA CN(C)c1cc(NC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2ccccc2n1 22205429 KJJHGGHALYSPOM-UHFFFAOYSA-N 447.623 6.173 0 50 IKAA biogenic CC(C)(C)c1ccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4F)CC3)cc2)cc1 55545163 SGFAOKJALQCROS-UHFFFAOYSA-N 445.582 5.698 0 50 IKAA CCc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4C)C(=O)[C@@H]3ON2c2ccccc2)cc1 226984188 YZORGGDPVBBSOO-RBZQAINGSA-N 446.934 5.262 0 50 IKAA O=C(Nc1ccc2c(c1)OCO2)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2 240936874 SFFFYCTUXNFFJU-ZAUZBPKXSA-N 438.527 5.964 0 50 IKAA COc1ccc(-c2noc(-c3ccccc3NC(=O)[C@@H]3C[C@@H]3c3ccc(Cl)cc3)n2)cc1 1857799020 KFMTWHCBAHKKFT-NHCUHLMSSA-N 445.906 5.808 0 50 IKAA CC(C)(C)c1nsc(Sc2nnc(Nc3ccc(SC(F)F)cc3)s2)n1 2325822067 BIUOAQNPJXOJMJ-UHFFFAOYSA-N 431.584 5.897 0 50 IKAA C[C@H](NC(=O)CSc1nnc(-c2cccc(F)c2)n1-c1ccccc1)c1ccccc1 827398 UFSBIIOGOZABJG-KRWDZBQOSA-N 432.524 5.043 0 50 IKAA Cc1ccc(C(=O)CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2)s1 1077890 JRTSYPZBGWSVIZ-UHFFFAOYSA-N 425.966 5.933 0 50 IKAA CC(C)COc1cccc(C(=O)Nc2ccc(I)cc2Cl)c1 1154009 DKGYSAOXGFTPCE-UHFFFAOYSA-N 429.685 5.232 0 50 IKAA O=C(C[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O)c1ccc(-c2ccccc2)cc1 2464397 HPVYZRHYEGVJHM-RUZDIDTESA-N 446.502 6.571 0 50 IKAA Cc1cc(NC(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)ccc1Br 12843271 HIRSQDKWFSPNGC-UHFFFAOYSA-N 434.289 5.783 0 50 IKAA CC[C@@H](C)c1ccc(OCCOc2ccc(Cl)cc2/C=C2\SC(=O)NC2=O)cc1 15800576 PFSLHIQZLGPIIG-KELUXRKGSA-N 431.941 5.635 0 50 IKAA CCC(=O)N1N=C(c2ccsc2)C[C@@H]1c1cn(-c2ccccc2)nc1-c1ccccc1 170618401 ACQVEFINFTZBKI-HSZRJFAPSA-N 426.545 5.689 0 50 IKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4CC5(CC[C@]4(C)[C@@H]3CC[C@]12C)OCCO5 257347390 GPAYFLROALHUFV-LPEZCWOASA-N 428.701 7.771 0 50 IKAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@]12C 257348324 DJODDBKOSONKJI-FZMYVLEHSA-N 448.644 5.137 0 50 IKAA Cc1cc(=O)c(C(=O)O)c2n1-c1cc(C(F)(F)F)ccc1S[C@H](c1ccccc1)C2 299777745 NLUQZZSCLLLELL-IBGZPJMESA-N 431.435 5.252 0 50 IKAA CCCc1[nH]nc2ccc(-c3nc(-c4ccc(N5CCCC5)cc4)nn3CCOCC)cc12 1875347376 MWQWVXTXCBNAKA-UHFFFAOYSA-N 444.583 5.078 0 50 IKAA O[C@@H](COc1ccccc1F)CN(Cc1ccc(-c2ccccc2C(F)(F)F)o1)C1CC1 2325869987 FBWZEBYKEXGZDC-QGZVFWFLSA-N 449.444 5.509 0 50 IKAA CN1C(=O)c2ccc(C(=O)O[C@@H](c3ccccc3)c3cccc(Cl)c3Cl)cc2C1=O 2325898893 BYEXFHBKUYBMJX-FQEVSTJZSA-N 440.282 5.166 0 50 IKAA CCOC(=O)c1c(-c2ccccc2)oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc12 1166323 MCWZMIDUVZXGBW-UHFFFAOYSA-N 439.464 5.216 0 50 IKAA C[C@@H](Cc1ccccc1)NC(=O)C[C@@H](c1ccccc1)c1ccc(O)c(Cl)c1Cl 2234842 BEHZACCXCLMDHC-JXFKEZNVSA-N 428.359 5.968 0 50 IKAA Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccccc1F)N(Cc1ccccc1Cl)C3=O 2859624 PXQIRZHPGKEDHZ-JOCHJYFZSA-N 433.866 5.639 0 50 IKAA O=C(C[C@H](c1ccccc1)c1cc(Br)ccc1O)NCc1ccccc1Cl 2861395 NTXRKFDNANFNEY-GOSISDBHSA-N 444.756 5.647 0 50 IKAA Cc1c(-c2ccc(Cl)cc2Cl)nc2ccccc2c1C(=O)NCCc1ccccc1 2922497 SKEMYAMEDXUKBD-UHFFFAOYSA-N 435.354 6.490 0 50 IKAA O=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)C(c1ccccc1)c1ccccc1 3080965 NMZXCUWABHRLTN-UHFFFAOYSA-N 425.915 6.342 0 50 IKAA c1ccc(Cn2c(CNc3nc4ccccc4n3Cc3ccccc3)nc3ccccc32)cc1 8310918 JASWAWGPBOPASZ-UHFFFAOYSA-N 443.554 6.095 0 50 IKAA CCOC(=O)c1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccc(OCC(C)C)cc2)cc1 8424535 CVZSVQIXSQKBCG-RUZDIDTESA-N 444.531 5.669 0 50 IKAA O=C1CC[C@@](CCC(=O)N2CCC[C@H]2c2ccc(F)cc2)(Cc2ccc3ccccc3c2)N1 12212942 VAQSVFWGSGAFLK-LBNVMWSVSA-N 444.550 5.314 0 50 IKAA COc1ccc(-c2nn(-c3ccccc3C)cc2CN(C)Cc2cc(C3CC3)[nH]n2)cc1F 12433608 CLFJMPWIHJVOJX-UHFFFAOYSA-N 445.542 5.228 0 50 IKAA Cc1[nH]c(-c2ccccc2)nc1C(=O)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccccn1 19223454 HMLNXOLTAPMLNK-RUZDIDTESA-N 433.515 5.049 0 50 IKAA O=P(O)(O)CCCCCCCCCCCCOc1c(F)c(F)c(F)c(F)c1F 39337607 ULXYEINUTVZCLX-UHFFFAOYSA-N 432.366 5.840 0 50 IKAA in-vitro Fc1cccc([C@@H]2Cn3cnc(-c4nc(-c5ccc(C(F)(F)F)cc5)no4)c3CO2)c1 263615463 CNTYHBRHPITCDY-KRWDZBQOSA-N 430.361 5.030 0 50 IKAA O=C(NCc1ccc(OCc2ccccc2F)cc1)C(c1ccccc1)c1ccccc1 1775965197 XPJWDXABRLIDHJ-UHFFFAOYSA-N 425.503 5.853 0 50 IKAA CC(=O)Nc1sc(NC(=O)[C@@H]2[C@@H](C=C(Cl)Cl)C2(C)C)nc1-c1cccs1 1775976914 RDYZYCNSQUYOFK-SKDRFNHKSA-N 430.382 5.360 0 50 IKAA CC(C)[C@H]1CC[C@H](C)c2c1nn(C(=O)C=Cc1ccccc1)c2-c1cccc2ccccc12 1857795553 ZHYCDPOQKOCTHY-XUZZJYLKSA-N 434.583 7.694 0 50 IKAA COc1ccc(C(=O)Nc2sc(-c3ccc(OC)c(OC)c3)nc2-c2ccccc2)cc1 1857798721 FMBICKGBRCIMEE-UHFFFAOYSA-N 446.528 5.755 0 50 IKAA O=C(NC[C@@H](c1ccccc1Cl)c1c[nH]c2ccccc12)c1ccc(Cl)c(Cl)c1 1857799351 YAOIFTBYEAKUOC-KRWDZBQOSA-N 443.761 6.690 0 50 IKAA C[C@@H](Cc1ccc(-c2ccccc2)cc1)NCc1cn(-c2ccccc2)nc1-c1ccccc1 1875352004 PRLHCKDUKKFDRE-DEOSSOPVSA-N 443.594 6.927 0 50 IKAA COc1cc(NC(=O)C(c2ccccc2)c2ccccc2)ccc1NC(=O)c1cccs1 1067020 CMPLQPQOFCNACK-UHFFFAOYSA-N 442.540 5.780 0 50 IKAA O=C(NC(=S)Nc1ccccc1N1CCCC1)c1ccc(-c2cccc(Cl)c2)o1 1096454 WPCAOBFPLZEFQF-UHFFFAOYSA-N 425.941 5.327 0 50 IKAA Cc1ccc(-n2c(SCC(=O)Nc3cccc(C)c3C)nnc2-c2ccncc2)cc1C 1146228 OZBUYHMTSKGVTH-UHFFFAOYSA-N 443.576 5.294 0 50 IKAA CC(C)Oc1ccc(NC(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)cc1 1150667 SCEZJCQTRPUHOV-UHFFFAOYSA-N 434.521 5.045 0 50 IKAA Cc1ccccc1C(=O)Nc1cccc(NC(=O)COc2ccc(Br)cc2)c1 1216623 PNPWSBQYXKGWGE-UHFFFAOYSA-N 439.309 5.027 0 50 IKAA CCc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(F)cc2)cc1 2544558 GMGMNLCMONDRHO-UHFFFAOYSA-N 446.551 5.290 0 50 IKAA O=C1c2ccccc2C(=O)N1CCSc1nc(-c2ccccc2)cc(-c2ccccc2)n1 2736064 ZZNLRLIEAXNXEM-UHFFFAOYSA-N 437.524 5.199 0 50 IKAA O=C(Nc1sc2c(c1C(=O)Nc1ccc(Cl)cc1)CCC2)c1ccccc1Cl 2756140 SXIYTKVYNJWJDM-UHFFFAOYSA-N 431.344 6.048 0 50 IKAA COc1ccc(NC(=O)c2cc(-c3cccc(OC(C)C)c3)nc3ccccc23)cc1OC 2867616 UOGDEBLZHDJJNZ-UHFFFAOYSA-N 442.515 5.959 0 50 IKAA O=C(NC(=S)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1)c1ccccc1F 2982722 OOFNRFLSYMRIPZ-UHFFFAOYSA-N 425.872 5.414 0 50 IKAA O=C(O)CCCCCCCCCCCCCCc1ccc(I)cc1 11680687 YAONEUNUMVOKNQ-UHFFFAOYSA-N 444.397 6.990 0 50 IKAA investigational COc1cc(/C=C/CN2CCC[C@@H](C(=O)Nc3ccc(-c4ccco4)cc3)C2)ccc1O 11701162 WNITYRNEBMGHGR-XGLIRFAXSA-N 432.520 5.025 0 50 IKAA OCC1(Cc2cccc(C(F)(F)F)c2)CCN(Cc2c[nH]nc2-c2ccc(F)cc2)CC1 11818978 ZAXTXGADGKKTMC-UHFFFAOYSA-N 447.476 5.052 0 50 IKAA COc1ccc(CN2CCCC[C@@H]2C(=O)Nc2ccc(Oc3cccnc3)cc2)cc1F 11937636 UPURLDBLQUIESX-HSZRJFAPSA-N 435.499 5.015 0 50 IKAA COc1cccc(-c2ccccc2NC(=O)C2CCN(Cc3cc4ccccc4o3)CC2)c1 12708761 QHTXWXXTKXRTNM-UHFFFAOYSA-N 440.543 5.959 0 50 IKAA Cc1cc(Cl)cc(Cl)c1OCC(=O)Nc1ccc(NC(=O)c2cccs2)cc1 13895814 KGPSMYKFMANSGN-UHFFFAOYSA-N 435.332 5.633 0 50 IKAA Cc1nnc(-c2cccc(NC(=O)C3CCN(Cc4cccc(Cl)c4)CC3)c2)s1 14964559 OXOTXHPXGXQSAD-UHFFFAOYSA-N 426.973 5.018 0 50 IKAA CC(C)Cn1cnc2c(c(-c3ccccc3)c(-c3ccccc3)n2Cc2ccccc2)c1=N 100968952 HALJHHGFDNXWDC-UHFFFAOYSA-N 432.571 6.356 0 50 IKAA O=C(O)[C@@H]1CS[C@H](c2ccsc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 725241070 VOHGRNNBWJHHFL-LEWJYISDSA-N 437.542 5.198 0 50 IKAA C[C@@]1(Cc2ccccc2C(F)(F)F)CCCN1C(=O)Nc1ccc(Cl)cc1Cl 1875305832 JOWOMHBZJLZACW-IBGZPJMESA-N 431.285 6.641 0 50 IKAA COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc(C(C)=O)cc2)cc1OC 1178138 MDIGEFCGZPGISL-UHFFFAOYSA-N 441.487 5.011 0 50 IKAA CC(=O)c1ccc(NC(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)cc1 1200107 DBFSVWMQZQFDML-UHFFFAOYSA-N 445.316 6.119 0 50 IKAA O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)Nc1cccc(F)c1 1242513 TVHUJGQGAFQBQG-UHFFFAOYSA-N 425.963 5.354 0 50 IKAA COc1ccc(C(=O)N2c3ccc(OC(=O)c4ccccc4)cc3C(C)=CC2(C)C)cc1 1305884 HVYNWKTUZNHRKE-UHFFFAOYSA-N 427.500 5.757 0 50 IKAA COc1ccc(/C=C/C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1Br 1774162 UORAUPILOZCCQC-XVNBXDOJSA-N 434.639 5.782 0 50 IKAA CCCCCCOc1ccc(C(=O)Oc2ccc(C)cc2-n2nc3ccccc3n2)cc1 2030799 GJQXDKDEQNJJTF-UHFFFAOYSA-N 429.520 5.907 0 50 IKAA CCc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(Cl)cc3)c3cccc(C)c3n2)cc1 2079361 KJGDZPPHHXGBFV-UHFFFAOYSA-N 443.930 6.466 0 50 IKAA CCCCCc1ccc(C(=O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2C)cc1 2151001 LADOXMIPCRBHHL-UHFFFAOYSA-N 440.539 6.763 0 50 IKAA biogenic O=C(CN1c2ccccc2Sc2ccc(C(F)(F)F)cc21)c1cccc2ccccc12 2185909 MNTRDPZBKAEGEK-UHFFFAOYSA-N 435.470 7.344 0 50 IKAA O=C(C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1ccc(Cl)cc1Cl 2840558 BLAFZINNJKPJAS-AWEZNQCLSA-N 435.254 5.454 0 50 IKAA Cc1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4ccccc4F)c3)nc2c1 2983020 UYLPPDJOSIOKMK-UHFFFAOYSA-N 439.899 5.723 0 50 IKAA COc1ccc(C2=NN(c3cccc(Br)c3)[C@H](c3ccc(Cl)cc3)C2)cc1 8427287 SSQBFBMMIKMYRV-QFIPXVFZSA-N 441.756 6.467 0 50 IKAA CCOc1cc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)ccc1OCC(=O)O 8723355 ZUOIJRWZRUSWBM-UHFFFAOYSA-N 440.499 5.692 0 50 IKAA CCOC(=O)c1c(-c2ccccc2)oc2ccc(OC(=O)c3ccc(OC)c(OC)c3)cc12 9034248 KJPYHUGBCVKURD-UHFFFAOYSA-N 446.455 5.513 0 50 IKAA biogenic CCn1nc(C)c(CN2CC[C@@H](c3ccc4c(c3)OCO4)Sc3cc(C)ccc32)c1C 12184355 QYXQQCOWFQOTCH-DEOSSOPVSA-N 435.593 5.801 0 50 IKAA COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1ccc(OCC(C)C)cc1 12382363 HERYJPSRINVSKI-UHFFFAOYSA-N 432.545 6.259 0 50 IKAA Cc1ccc(C(=O)N(Cc2ccncc2)Cc2ccc(OC[C@H]3CC=CCC3)cc2)s1 15001311 HOHPNAREQOBADX-QHCPKHFHSA-N 432.589 6.029 0 50 IKAA O=C1N[C@@H](c2ccccc2)Nc2c1sc1nc(C(F)(F)F)cc(-c3cccs3)c21 17097466 QNAIODIQDKFPSE-KRWDZBQOSA-N 431.464 5.898 0 50 IKAA Cc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1cccc(OCCC(C)C)c1 22064265 IPTQLLWXVPJCPE-UHFFFAOYSA-N 430.573 6.949 0 50 IKAA CCOC(=O)c1cc(C(=O)c2ccc(Cl)cc2)n2cnc(-c3ccc(Cl)cc3)cc12 25576106 RRWCYHWHJIUFED-UHFFFAOYSA-N 439.298 5.716 0 50 IKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@H]3c2ccc(C)cc2)cc1 33931086 NAAKUXWEAANKQZ-UPVQGACJSA-N 439.342 6.553 0 50 IKAA O=C(Nc1nc2n(n1)[C@H](c1ccccc1)C=C(c1ccccc1)N2)c1ccc(Cl)cc1 100985300 WNWWWJJJDCBNQF-NRFANRHFSA-N 427.895 5.240 0 50 IKAA CCCC[Sn](CCCC)(CCCC)c1cncc(C(=O)OCC)c1 196072389 LFRZFRVOIPSYPR-UHFFFAOYSA-N 440.216 5.314 0 50 IKAA CC1=NN(c2ccc(C)cc2)C(=O)[C@]12Cc1cc(Br)ccc1N1CCCC[C@H]12 247999663 FIGLBODDVBPGOD-JTHBVZDNSA-N 438.369 5.082 0 50 IKAA CCCC[C@H](CC)C[C@@](CCCCCCCC(=O)O)(C[C@H](CC)CCCC)C(=O)O 248233928 BJZNEZSUNWJHQQ-MWZSMPGESA-N 426.682 8.086 0 50 IKAA CCc1ccc(-c2cc(NC3CC(C)(C)NC(C)(C)C3)nc(-c3cc(C)ccc3O)c2)o1 575319709 PKYYVDCUXJXUPN-UHFFFAOYSA-N 433.596 6.306 0 50 IKAA C[C@H](CC1CCCCC1)C(=O)NC1CCC(NC(=O)c2ccc(CC3CC3)s2)CC1 2325853519 SCFZFAANYKRXNT-MDMXATFFSA-N 430.658 5.464 0 50 IKAA CC(C)C(=O)Nc1cccc(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2Cl)c1 1165731 GBXUUHCEVXOIEU-VQHVLOKHSA-N 436.364 5.114 0 50 IKAA CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1ccc(-c2ccccc2)cc1 1946370 MOXFSEHHLOVSDT-UHFFFAOYSA-N 441.552 6.820 0 50 IKAA COC(=O)c1c(NC(=O)c2cc(-c3cccc(C)c3)nc3ccccc23)sc(C)c1C 2081626 PPEKXIDXCGVOQD-UHFFFAOYSA-N 430.529 5.927 0 50 IKAA O=C(O)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1 2570296 NRCGMEJBEDWPMG-UHFFFAOYSA-N 440.495 6.122 0 50 IKAA in-vitro O=C(Nc1cccc(Br)c1)c1cc(-c2ccc(Cl)s2)nc2ccccc12 2736579 JIZYDNOLQZRLLH-UHFFFAOYSA-N 443.753 6.632 0 50 IKAA COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1ccc(-c2cccc(Cl)c2)o1 2859364 RKLRUYCENAFQRU-UHFFFAOYSA-N 436.851 5.706 0 50 IKAA COc1ccc(-c2csc3nc(SC(F)F)n(-c4ccccc4)c(=O)c23)cc1OC 3325500 PHDGCGXLLHVYOB-UHFFFAOYSA-N 446.500 5.446 0 50 IKAA Cc1ccc(C(=O)NCCOc2ccc(CN(C)Cc3cccc4ccccc34)cc2)s1 12281563 NABLVQUSWMIZKN-UHFFFAOYSA-N 444.600 5.651 0 50 IKAA Cc1occc1C(=O)N(C)[C@@H](Cc1ccccc1)C1CCN(C(=O)CC2=CCCCC2)CC1 14953416 CYSPDYOYUNRCQC-SANMLTNESA-N 448.607 5.400 0 50 IKAA Cc1ccsc1C(=O)NC[C@H](C)Oc1ccc(CN2CCC(c3ccccc3)CC2)cc1 14999994 MIRIHFBWBVXHFH-NRFANRHFSA-N 448.632 5.633 0 50 IKAA CCCCN(Cc1ccccc1)[C@@H]1CCC(=O)N(Cc2cc3c(cc2Cl)OCO3)CC1 15071309 ADMQXZZCTJVENH-OAQYLSRUSA-N 442.987 5.252 0 50 IKAA Cc1cccc(-c2csc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)O)c2C(=O)OC(C)C)c1 17096556 JYCFGVYOILNBGY-IRXDYDNUSA-N 429.538 5.118 0 50 IKAA CCC[C@@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3ccc(OC)c(OC)c3)=NN12 19879293 LCPAFNONMKQDRC-UWJYYQICSA-N 431.330 5.136 0 50 IKAA COc1cccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(Cl)c(Cl)c2)c1O 117649158 UJMUNJQZLUOGKF-FMIVXFBMSA-N 439.298 5.577 0 50 IKAA Cc1cc(C)c(C(=O)COC(=O)c2ccccc2NCCc2ccc(Cl)cc2)cc1C 1775996500 JZPUKJPDMGTKBY-UHFFFAOYSA-N 435.951 5.960 0 50 IKAA CCc1cccc2sc(NS(=O)(=O)c3c(C)cc(Br)cc3C)nc12 2325841829 HJJCUSBWILFVDM-UHFFFAOYSA-N 425.373 5.039 0 50 IKAA O=C(C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1ccc(SC(F)F)cc1 943636 CZRSYIYBSYRXOG-AWEZNQCLSA-N 448.438 5.462 0 50 IKAA Cc1ccc(C)c(Oc2coc3cc(OCC(=O)Nc4ccccc4Cl)ccc3c2=O)c1 954930 IMZUPFGHODZIDW-UHFFFAOYSA-N 449.890 5.873 0 50 IKAA COc1ccc(-n2c(SCC(=O)c3ccc(Cl)cc3)nnc2-c2cccs2)cc1 1132842 KCQKHEZBINDWBP-UHFFFAOYSA-N 441.965 5.633 0 50 IKAA O=C(/C=C/c1ccco1)Nc1ccc(-c2nc3cc(C(=O)c4ccccc4)ccc3[nH]2)cc1 1215974 BPBLGAAYXSVWEY-FYWRMAATSA-N 433.467 5.706 0 50 IKAA CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3ccccc3)n2-c2ccccc2)cc1 2876503 ROZYFGOVAZBFPI-UHFFFAOYSA-N 442.588 5.963 0 50 IKAA COc1cccc(-c2ccccc2NC(=O)C2CCN(Cc3ccc(Cl)s3)CC2)c1 11662720 NNIHUDQJJGLQIE-UHFFFAOYSA-N 440.996 5.928 0 50 IKAA Cc1ccccc1CN1CCC(CN(C[C@@H]2CCCO2)C(=O)c2ccc3[nH]ccc3c2)CC1 11663041 SMCVOOZIAQYVGV-SANMLTNESA-N 445.607 5.010 0 50 IKAA Cc1ccc(CN2CCC3(CC2)C[C@H]3C(=O)NCCC(c2ccccc2)c2ccccc2)o1 11998193 YJPJFEHIVCGXEL-MHZLTWQESA-N 442.603 5.529 0 50 IKAA COc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2ccc(F)c(F)c2)c1OC 12587484 ODARDBBKMUCNHY-DEOSSOPVSA-N 448.469 5.251 0 50 IKAA Cc1ccccc1-c1ccc(CN(C)Cc2nnc(SCc3ccncc3)n2C)cc1 15004213 GDGJIVSNTWYUPK-UHFFFAOYSA-N 429.593 5.110 0 50 IKAA COc1cc(/C=C2\SC(=N)NC2=O)cc(Cl)c1OCc1ccc(Cl)cc1Cl 15800399 PTSKPHJHXPRJLX-UUASQNMZSA-N 443.739 5.373 0 50 IKAA CC[C@@H](C(=O)Nc1cc(Cl)ccc1C)n1ccc(C(=O)Nc2cc(Cl)ccc2C)n1 20617454 YZAQCDOFWHFAEY-FQEVSTJZSA-N 445.350 5.649 0 50 IKAA CC(C)[C@@H](CSc1ccccc1)[C@H](CCC1(C)OCCO1)S(=O)(=O)c1ccccc1 43762997 XPMSIRZWNRTPPW-PKTZIBPZSA-N 448.650 5.437 0 50 IKAA O=C(NC1CCN(Cc2ccccc2)CC1)C12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2 57613184 OLLXRRVKVDQNML-JYQLYUNWSA-N 428.620 5.305 0 50 IKAA CC(C)(C)OC(=O)NC1(c2noc([C@H]3CCCCN3Cc3ccccc3)n2)CCCC1 225630760 LTXQVPIYGIREEN-LJQANCHMSA-N 426.561 5.091 0 50 IKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@]4(C)CC[C@H]32)C1 257359041 YAXRKAKOIWXVHL-DEHZZOJLSA-N 440.712 7.982 0 50 IKAA COc1ccc(CCNc2ncnc3c2c(-c2ccccc2)cn3-c2ccc(F)cc2)cc1 1857800086 JUJLGKGTFUIJDD-UHFFFAOYSA-N 438.506 5.890 0 50 IKAA CCOc1ccccc1NC(=O)[C@H](C)Oc1ccc(C(=O)Nc2ccccc2Cl)cc1 937766 HJOUPIXGNPZFQH-INIZCTEOSA-N 438.911 5.397 0 50 IKAA CC(C)Oc1ccc(CN(CC[C@@H](c2ccccc2)c2ccco2)C(=O)c2ccco2)cc1 1137035 QUVNBOQYZIQOSS-VWLOTQADSA-N 443.543 6.524 0 50 IKAA biogenic C[C@H]1CCc2c(sc(NC(=O)c3ccccc3F)c2C(=O)NCCc2ccccc2)C1 1212649 WKVBQBPKPAUQTD-INIZCTEOSA-N 436.552 5.237 0 50 IKAA CCc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1 1476589 ZUTITJRGMPRTDS-UHFFFAOYSA-N 449.963 5.332 0 50 IKAA Clc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)c(Cl)c1 12192357 JPGWIEFVJMRKKX-AHWVRZQESA-N 445.349 7.389 0 50 IKAA COc1cccc(-c2ccccc2NC(=O)C2CCN(Cc3ccccc3OC)CC2)c1 12195592 WZERNVSAQQLCQO-UHFFFAOYSA-N 430.548 5.222 0 50 IKAA COc1ccc(C(=O)Nc2cc(-n3c(C)c(C(C)=O)c(C(C)=O)c3C)ccc2Cl)cc1 12372115 YEOTZXFEHQRXBY-UHFFFAOYSA-N 438.911 5.414 0 50 IKAA O=C(N[C@H](Cc1ccccc1)c1nc2ccccc2n1Cc1ccccc1)c1ccccc1 13205064 IGHAHPMQTBMWRH-AREMUKBSSA-N 431.539 5.798 0 50 IKAA Cc1ccccc1CSc1nc2sc3c(c2c(=O)n1Cc1ccncc1)CCCC3 17098622 LTQLBXNHECPBHH-UHFFFAOYSA-N 433.602 5.381 0 50 IKAA CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CCCC(=O)O)c2C(=O)NC2CCCCC2)C1 19648084 YTKOCTVSDSDSQM-HNNXBMFYSA-N 448.629 5.155 0 50 IKAA Cn1c(CSc2nc3ccccc3s2)nn(CN2CC[C@H]3CCCC[C@H]3C2)c1=S 252445383 KEKJUJKNCITDAD-CVEARBPZSA-N 445.683 5.323 0 50 IKAA Cc1cc(Oc2ccc(-c3nnc(NC(=O)c4ccc(F)cc4)s3)cc2)ccc1Cl 1857800824 UNQDIFNGSRPZLX-UHFFFAOYSA-N 439.899 6.351 0 50 IKAA Cc1cccc(-c2cc(C(=O)NCCC3=CCCCC3)c3cc(Br)ccc3n2)c1 650679 RDHGOFRAVVGTGW-UHFFFAOYSA-N 449.392 6.593 0 50 IKAA COc1ccc(-c2cc(C(=O)Nc3ccc(Cl)cc3F)c3ccccc3n2)c(OC)c1 657335 CLZMWXTVSMAGAC-UHFFFAOYSA-N 436.870 5.964 0 50 IKAA CN(C)c1ccc([C@H]2SCC(=O)Nc3c2c(-c2ccccc2)nn3-c2ccccc2)cc1 1158587 JAHWLYSLJAKCHE-RUZDIDTESA-N 440.572 5.380 0 50 IKAA Cc1ccc(NC(=O)c2cc(N3C(=O)c4ccccc4C3=O)ccc2Cl)cc1Cl 1169020 YDRHLNZKTMEQMK-UHFFFAOYSA-N 425.271 5.355 0 50 IKAA CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccccc3Br)c2C(N)=O)C1 1217902 YQVFEEFBFDXPNT-GFCCVEGCSA-N 449.414 5.403 0 50 IKAA COc1ccc(-c2cc(C(=O)Nc3c(C)cccc3C(C)C)c3ccccc3n2)cc1OC 2115031 AMQDLPMVKNNPET-UHFFFAOYSA-N 440.543 6.603 0 50 IKAA Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)c1sc2ccccc2c1Cl 2750022 GSINWQLWWQRCGJ-UHFFFAOYSA-N 430.360 6.322 0 50 IKAA O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)Nc1ccccc1-c1ccccc1 2838290 JBPLMTCCKVYRFP-UHFFFAOYSA-N 442.540 5.188 0 50 IKAA CCSc1nnc2c(n1)O[C@@H](c1ccc(OCc3ccccc3)cc1)Nc1ccccc1-2 2906248 DJADXVRYQJFBCC-QHCPKHFHSA-N 442.544 5.733 0 50 IKAA Cc1ccc(N(C(=O)Nc2ccccc2Cl)[C@@H](CC(=O)C2CC2)c2ccccc2)cc1 3078661 XXQVGZJVAYFRSD-DEOSSOPVSA-N 432.951 6.797 0 50 IKAA CCOc1ccc(CCNC(=S)N[C@@H](CC)c2ccc(C(C)C)cc2)cc1OCC 6554942 BQOWKUBQCLNEBP-QFIPXVFZSA-N 428.642 5.765 0 50 IKAA COc1ccc(/C=C/C(=O)N(c2ccccc2)[C@@H]2C[C@H](C)N(C(C)=O)c3ccccc32)cc1 8970041 MNAKXFMOSHIJJW-XESWOXFOSA-N 440.543 5.628 0 50 IKAA Cc1cc(=O)c(C(=O)NC2CC2)c2n1-c1ccc(Cl)cc1S[C@@H](c1cccs1)C2 12150684 BLIQUNQHVICPLP-HXUWFJFHSA-N 442.993 5.143 0 50 IKAA COc1cc(Br)c(/C=C/c2ccc3cccc(OC(C)=O)c3n2)cc1OC 12380043 ULVOJWLQNXHODB-CSKARUKUSA-N 428.282 5.110 0 50 IKAA O=C(c1cc(COc2cccc(C(F)(F)F)c2)on1)N1CCCC[C@H]1c1ccccn1 12429582 RKKNAZKEWVCAGU-FQEVSTJZSA-N 431.414 5.035 0 50 IKAA O=C(N[C@H](CCn1ccnc1)c1ccccc1)c1ccc2oc(Cc3ccccc3)nc2c1 12433731 VZRYVNWDSACRTA-HSZRJFAPSA-N 436.515 5.177 0 50 IKAA Cn1c([C@H]2c3[nH]c4ccccc4c3CCN2Cc2nc3ccccc3s2)nc2ccccc21 19224410 WKCGTNXYNOQZQM-AREMUKBSSA-N 449.583 5.812 0 50 IKAA CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)COC(=O)/C(=C\c1cccs1)c1cccs1 229634686 UOWDLPLBZWLOGM-MMRJIZEBSA-N 432.607 5.897 0 50 IKAA Cc1nnc(N2CCC([C@@H]3CCCN(C(=O)[C@H](CC4CCCCC4)C(C)C)C3)CC2)s1 1875336705 LILZUGGSJAPQPR-DHIUTWEWSA-N 446.705 5.544 0 50 IKAA CCc1cc(N2CC[C@H](C)[C@H](NC(=O)[C@H](CC)CC3CCCCC3)[C@H]2C)nc(CC)n1 1875337056 QVGLZJONGNJPLQ-FQCWUYQVSA-N 428.665 5.318 0 50 IKAA Cc1ccc(C2(CNC(=O)c3c(Br)ccc4ccccc34)CCCC2)c(C)c1 1875338599 DEWWHJARITWFGV-UHFFFAOYSA-N 436.393 6.461 0 50 IKAA COc1cccc(-c2nc(-c3cc4ccccc4cn3)nn2[C@H]2CCCCC2(C)C)c1OC 1875348469 RWHHANMTXGOIOP-QHCPKHFHSA-N 442.563 6.319 0 50 IKAA Cc1nc(-c2ccc(CC(=O)N[C@H](CC(=O)O)c3ccc(C(C)(C)C)cc3)cc2)cs1 2325877231 MVLLGNVJQXZWML-OAQYLSRUSA-N 436.577 5.291 0 50 IKAA Cc1c(C(=O)Nc2sc3c(c2C(=O)NCc2cccnc2)CCCC3)oc2ccccc12 1095685 MTVZBGNIUOCXED-UHFFFAOYSA-N 445.544 5.259 0 50 IKAA Cc1cccc(OCC(=O)Nc2cccc(-c3nc4cc(Cl)cc(Cl)c4o3)c2)c1 1146061 ALKANZKZMYRYLN-UHFFFAOYSA-N 427.287 6.128 0 50 IKAA COc1cc(NC(=O)Cc2ccc(Cl)cc2)ccc1NC(=O)c1cc2ccccc2o1 1185326 NNVYPLWBFDFRCK-UHFFFAOYSA-N 434.879 5.528 0 50 IKAA Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(I)cc2Cl)c1 1218139 MRBNAKBWYONWAF-UHFFFAOYSA-N 443.712 5.394 0 50 IKAA CC[C@H](Oc1ccc2c(=O)c(Oc3cccc(C)c3)coc2c1)C(=O)OCc1ccccc1 1769982 TUUIRWKBFZAYAW-QHCPKHFHSA-N 444.483 5.795 0 50 IKAA O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 2385782 RTGMPAHEDKUNFP-QGZVFWFLSA-N 435.907 5.265 0 50 IKAA O=C(C[C@@H](c1ccc(Cl)cc1Cl)[C@H]1CCCCCCC1=O)c1cccc(Cl)c1 2546826 JNXAWFVKNDYXBE-UXHICEINSA-N 437.794 7.543 0 50 IKAA CCc1ccc(C(=O)Nc2scc(-c3ccc(OC)cc3)c2C(=O)OC(C)C)s1 2777396 INXOVVIRHZHMHW-UHFFFAOYSA-N 429.563 5.865 0 50 IKAA CC(C)OC(=O)c1c(NC(=O)c2ccccc2Br)sc2c1CC[C@H](C)C2 2779524 IKMNQVMWGGVNPW-LBPRGKRZSA-N 436.371 5.453 0 50 IKAA Cc1cccc(CSCCNC(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)c1 2975818 IZQPYPZJYGAJKP-UHFFFAOYSA-N 442.049 6.604 0 50 IKAA Cc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(Cl)ccc4o3)cc2)cc1C 2978733 POMFIJIEXJUTJI-UHFFFAOYSA-N 435.936 5.892 0 50 IKAA O=C(C[C@H](c1ccc(Cl)cc1)[C@@H]1CCCCCCC1=O)c1ccc(Br)cc1 4531604 RYZOGDRCUKCLBX-LEWJYISDSA-N 447.800 6.999 0 50 IKAA Fc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(F)cc2)cc1 8441565 GEUGYXBZEIABAQ-RBBKRZOGSA-N 441.275 5.970 0 50 IKAA CCCc1nc2oc(C(=O)c3ccc(Br)cc3)c(N)c2c2c1COC(C)(C)C2 9183452 KTMVTDOFLYZTBF-UHFFFAOYSA-N 443.341 5.207 0 50 IKAA CC(=O)c1ccc(C(=O)N2CCC[C@@H](C(=O)c3ccc(Oc4ccccc4)cc3)C2)cc1 11771004 ULAJOPYZCLBTSY-HSZRJFAPSA-N 427.500 5.417 0 50 IKAA Cc1noc(C)c1CC(=O)N(Cc1cccc(OC2Cc3ccccc3C2)c1)C1CCCC1 11788066 YUFVTCMLWTUQKG-UHFFFAOYSA-N 444.575 5.352 0 50 IKAA C[C@H](c1nccs1)N(C)C(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1 12300899 CGIGALWQMLKWKR-HXUWFJFHSA-N 449.620 5.062 0 50 IKAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)N1CCN(Cc2cccc(Cl)c2)CC1 13320439 IFPKVMIRJWTMRQ-UHFFFAOYSA-N 432.273 5.362 0 50 IKAA Cc1[nH]c2c(C(=O)NC[C@@H](C)Oc3cccc(CN(C)Cc4ccoc4)c3)cccc2c1C 14999848 GPVLMJXRUOXAAN-GOSISDBHSA-N 445.563 5.207 0 50 IKAA CCc1cccc(CC)c1NC(=O)CCSCCC(=O)Nc1c(CC)cccc1CC 16226058 ZLYNSFDXINEUBI-UHFFFAOYSA-N 440.653 6.027 0 50 IKAA COc1c(C)cccc1C(=O)Nc1ccc2oc(-c3ccccc3Br)nc2c1 16362376 JDJOUGXPIABHTE-UHFFFAOYSA-N 437.293 5.827 0 50 IKAA CSc1ccc2cc(CN[C@@H](C)c3nc4ccccc4[nH]3)c(-c3cccs3)nc2c1 53523378 OCLNTYCQFGVOOE-HNNXBMFYSA-N 430.602 6.412 0 50 IKAA COc1ccc(C2=NN3[C@H](c4cc(F)ccc4Cl)Oc4ccc(Cl)cc4[C@H]3C2)cc1 248249808 OOEJEUARCWJDAD-GGAORHGYSA-N 443.305 6.383 0 50 IKAA CC(C)C[C@@H](CC(=O)N1CCCCC1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 253415120 ZRVHUDZIVWIYPV-IBGZPJMESA-N 449.547 5.404 0 50 IKAA biogenic C[C@]12CC[C@H](O)CC1=CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H](O)/C(=C\c3ccc(C(F)(F)F)cc3)C[C@H]12 253498541 IVXHYDUXTYURSY-COLHWLQKSA-N 446.553 6.383 0 50 IKAA CC(=O)O[C@@H]1CC[C@@H]2CC[C@@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@]4(C)CC[C@@H]3[C@]2(C)[C@H]1O 257349617 PJMRSXHCPMQGJA-DSPDSFCXSA-N 446.716 7.010 0 50 IKAA O=S(=O)(N[C@@H](c1ccc(Cl)cc1)c1cccc(Cl)c1)C1(Cc2ccccc2)CC1 1875343719 SAJJUGVXDNFBMI-QFIPXVFZSA-N 446.399 5.778 0 50 IKAA O=C(C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1cc(Cl)ccc1Cl 814250 UPEIJRLHUXDUII-AWEZNQCLSA-N 435.254 5.454 0 50 IKAA O=C(Nc1cc2nn(-c3ccccc3)nc2cc1Cl)c1sc2ccccc2c1Cl 1111529 BBBWRDJGNDBDJS-UHFFFAOYSA-N 439.327 6.194 0 50 IKAA O=C(CCc1ccccc1)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 1128957 OXVJQRNYTTUPII-UHFFFAOYSA-N 448.466 5.078 0 50 IKAA CC(C)(c1ccc(OC(=O)c2ccccc2)cc1)c1ccc(OC(=O)c2ccccc2)cc1 1849414 XOWBJNIJFIUJJT-UHFFFAOYSA-N 436.507 6.451 0 50 IKAA COc1c(Cl)cc(C(=O)Nc2ccc(-c3nc4ccccc4s3)cc2C)cc1Cl 2881027 TWGSBRXPPBKNDG-UHFFFAOYSA-N 443.355 6.839 0 50 IKAA c1ccc(N2N=C(c3cccs3)C[C@@H]2c2cn(-c3ccccc3)nc2-c2cccnc2)cc1 9363752 BZOAPMZRLJPTCU-RUZDIDTESA-N 447.567 6.352 0 50 IKAA COc1cc(CNCc2cc3ccc(F)cc3nc2-c2ccsc2)cc(OC)c1OC 12078500 SERYAZGODDCALY-UHFFFAOYSA-N 438.524 5.418 0 50 IKAA O=C(Cc1ccccc1)Nc1ccnn1C1CCN(Cc2ccc(-c3ccco3)cc2)CC1 12591264 PTYILFGECYMYML-UHFFFAOYSA-N 440.547 5.161 0 50 IKAA Cc1nn(-c2ccccc2)c2nc(C3CC3)cc(C(=O)Nc3cnn(Cc4ccccc4)c3)c12 13961357 FXXILXPVZVDBOS-UHFFFAOYSA-N 448.530 5.103 0 50 IKAA COc1ccccc1C[C@@H](C)N1CCOc2c(O)cc(-c3nc4ccccc4s3)cc2C1 15067158 DYMYLVSKYUPOSL-QGZVFWFLSA-N 446.572 5.503 0 50 IKAA COc1ccccc1/C=C/CN1CCc2cc(OC)c(OC)cc2[C@@H]1c1cccc(F)c1 16671573 IDTROOXJTQUDBU-VBIRRTOMSA-N 433.523 5.512 0 50 IKAA CCCCc1ccc(NC(=O)c2cc(-c3ccccc3C)nc3c(Cl)cccc23)cc1 17096257 HVJDORVLSJUSOX-UHFFFAOYSA-N 428.963 7.459 0 50 IKAA Cc1cccc(-c2nnc(SCc3cccc(C(N)=O)c3)n2-c2ccc(Cl)cc2)c1 170609272 PPCQNXWLGQCFMX-UHFFFAOYSA-N 434.952 5.287 0 50 IKAA COc1ccccc1C[C@@H](C)N[C@@H](C)C12C[C@H]3C[C@@H](CC(c4ccc(Cl)cc4)(C3)C1)C2 239425825 VHSNVTFEPQVIDE-XUKUUWIGSA-N 438.055 6.796 0 50 IKAA O[C@@H]1c2ccccc2[C@]2(O)[C@@H]1[C@H](c1ccccc1)[C@H](c1ccccc1)[C@@]2(O)c1ccccc1 247747756 QWYCALYVYWPWLT-KWKLTRBOSA-N 434.535 5.006 0 50 IKAA CCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H]([C@H](C)CCCC(C)C)[C@]4(C)CC[C@H]32)C1 253498416 CCORPVHYPHHRKB-XXJXAVLGSA-N 442.728 8.350 0 50 IKAA biogenic CC1=C2C[C@@H](O)CC[C@]2(C)[C@@H]2CC[C@]3(C)[C@H]4[C@@H](C[C@@H]3[C@H]2C1)O[C@@]1(CC[C@@H](C)CO1)[C@@H]4C 257358046 RJQCTQMDJCNDGK-SVADCQBCSA-N 428.657 6.104 0 50 IKAA CCCCN1C(=O)CC[C@@H](c2nc(-c3ccc(F)c(F)c3)no2)[C@@H]1c1ccc(OC)cc1 495245417 BYRCTVRVHCBYML-GCJKJVERSA-N 441.478 5.271 0 50 IKAA COc1ccc(-c2cc(C(=O)Nc3nnc(CC4CCCC4)s3)c3ccccc3n2)cc1 647932 OINOTMOHAJCDIS-UHFFFAOYSA-N 444.560 5.747 0 50 IKAA CCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)C[C@@](C)(CC)OC3 1804408 SZRIUYDEEVGDMM-HSZRJFAPSA-N 444.622 5.589 0 50 IKAA CC(C)c1nc2sc3c(c2c(=O)n1N)C[C@H](c1ccccc1)S[C@H]3c1ccccc1 1812426 MHHNOAAPAKEYPH-QUCCMNQESA-N 433.602 5.415 0 50 IKAA COc1ccc(C(c2ccc(OC)c3ccccc23)C(Cl)(Cl)Cl)c2ccccc12 2848602 HMGXVZSWETYLDB-UHFFFAOYSA-N 445.773 7.512 0 50 IKAA CCCCSc1nnc2c(n1)O[C@H](c1cccc(OCC)c1OC)Nc1ccccc1-2 2882692 URQIYHKKFWVGBI-OAQYLSRUSA-N 438.553 5.341 0 50 IKAA COc1cc2c(cc1NC(=O)c1cccc(I)c1)oc1ccccc12 3642204 LRPIDGZJOXEVFN-UHFFFAOYSA-N 443.240 5.452 0 50 IKAA COc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(Cc3ccsc3)CC2)c1 12128932 XZFNHWMBYWZNRW-UHFFFAOYSA-N 442.588 5.655 0 50 IKAA O=C(O)C[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(OCc2ccccc2)cc1 12376531 LXCIGJBTZFOJQN-ULCRDSCMSA-N 433.548 5.114 0 50 IKAA Cc1ccc(CN(C)Cc2nnc(SCc3ccccc3C)n2C[C@@H]2CCCO2)s1 14962640 FRQQFBDRLNPKLF-FQEVSTJZSA-N 442.654 5.060 0 50 IKAA O=C(c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12)N1CCC[C@H]1c1cccs1 15670992 GYDSNPADONPJLB-AWEZNQCLSA-N 448.495 5.515 0 50 IKAA Cc1cccc(-c2cc(C(=O)N3C[C@@H](C)C[C@@H](C)C3)c3cc(Br)ccc3n2)c1 18097800 XBZWAKYXXDLULX-CALCHBBNSA-N 437.381 6.091 0 50 IKAA C[C@@H]1CC[C@H]2C(=O)N(c3cccc(C(=O)Oc4ccc(Cl)cc4Cl)c3)C(=O)[C@H]2C1 239403038 RLDHEJRFLYLOHX-JLZZUVOBSA-N 432.303 5.138 0 50 IKAA CCCC[C@H](CC)CO[P@@](=O)(CC(=O)N(C(C)C)C(C)C)OC[C@H](CC)CCCC 254816468 PMVZQRVSGKUIPE-SZUMIOBZSA-N 447.641 7.291 0 50 IKAA CC(C)Cn1ccc2c(NC(=O)[C@H]3CC[C@H](CN4Cc5ccccc5C4=O)CC3)cccc21 1775942351 CUCUETGNBGSTTI-MEMLXQNLSA-N 443.591 5.698 0 50 IKAA CC1(C)Cc2cc(C(=O)O)ccc2[C@@H]1NC(=O)OCC1c2ccccc2-c2ccccc21 1857780426 FQZIKNQYEWVOEK-DEOSSOPVSA-N 427.500 5.547 0 50 IKAA COc1ccc(C(=O)Nc2nnc(-c3c(Cl)cccc3Cl)s2)c(OC(F)F)c1 2325862196 MUDURXRPWCQBJN-UHFFFAOYSA-N 446.262 5.374 0 50 IKAA O=C(Nc1ccc(Br)cc1)c1cc(-c2cccnc2)nc2c(Cl)cccc12 1073881 YCDZOXSFNOAIKQ-UHFFFAOYSA-N 438.712 5.965 0 50 IKAA COc1ccc(CCC(=O)Nc2ccc(-c3noc(COc4ccccc4C)n3)cc2)cc1 1112997 FEWNCGBATYJSJN-UHFFFAOYSA-N 443.503 5.204 0 50 IKAA Cc1ccc(N(CC(=O)Nc2cc(C)ccc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1 1128017 RUOWHZBBSPXOBC-UHFFFAOYSA-N 442.968 5.099 0 50 IKAA CCn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nnc1-c1ccco1 1148513 ASZRHXKUEMHBKN-UHFFFAOYSA-N 434.546 5.480 0 50 IKAA in-vitro CCc1ccccc1NC(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1 1181860 XDBNKSWVFHXRJL-UHFFFAOYSA-N 436.577 5.206 0 50 IKAA Clc1ccc(-c2csc3ncnc(Oc4ccc(OCc5ccccc5)cc4)c23)cc1 1895610 JRCWGWYLCYNAOA-UHFFFAOYSA-N 444.943 7.383 0 50 IKAA Cc1cccc(C)c1OCc1ccc(-c2nc3c4cnn(-c5ccccc5)c4ncn3n2)cc1 2804446 WQOLMGIOLKSVQM-UHFFFAOYSA-N 446.514 5.326 0 50 IKAA COc1ccccc1[C@@H](CC(=O)N[C@H]1CCOC(C)(C)C1)c1ccc(OC(C)C)cc1 4038667 BWVVFDXHZUGULT-REWPJTCUSA-N 425.569 5.078 0 50 IKAA biogenic O=C(/C=C/c1cccc(OCc2ccc(Cl)cc2)c1)Nc1ccccc1C(F)(F)F 4542160 IODWXJCMEMHPFS-JLHYYAGUSA-N 431.841 6.590 0 50 IKAA CC[C@H](Oc1ccc2ccccc2c1)C(=O)N[C@H](c1ccccc1)c1ccc(OC)cc1 4828193 XYJUBXQNPJCOJU-RRPNLBNLSA-N 425.528 5.912 0 50 IKAA CCOc1ccc(C(=O)Nc2ccc(-c3nc4cc(C(C)C)ccc4o3)cc2)cc1Cl 8589833 SAUVMHGWWGAEQM-UHFFFAOYSA-N 434.923 6.923 0 50 IKAA c1ccc(COC2CCN(Cc3nc(C(c4ccccc4)c4ccccc4)no3)CC2)cc1 12052923 ZZPAEVGFNZQRDD-UHFFFAOYSA-N 439.559 5.431 0 50 IKAA O=C(O)C[C@H](NC(=O)c1sc2ccccc2c1Cl)c1ccc(OC2CCCC2)cc1 12360141 FFZREBQTNYRWNS-SFHVURJKSA-N 443.952 5.822 0 50 IKAA Cc1ccc(Cl)cc1NC(=S)Nc1ccn(Cc2c(F)c(F)c(F)c(F)c2F)n1 13330380 UKMXSPMUFBCXQU-UHFFFAOYSA-N 446.832 5.398 0 50 IKAA COc1ccc(C)cc1NC(=O)c1cn(-c2ccccc2)nc1C12CC3CC(CC(C3)C1)C2 13959923 VTIKPKGIKVZYAM-UHFFFAOYSA-N 441.575 5.909 0 50 IKAA CN(CCC12CC3CC(CC(C3)C1)C2)[C@H]1CCC(=O)N(Cc2ccc(F)c(F)c2)CC1 14879933 BUJNNSLAQOJDTF-HNUKHCCRSA-N 430.583 5.384 0 50 IKAA CCOC(=O)c1c(NC(=S)N2CCc3ccccc3C2)sc2c1CCCCCC2 17096136 LKIJGPZAHYQODV-UHFFFAOYSA-N 428.623 5.339 0 50 IKAA O=C(Nc1nnc(SCc2ccccc2Cl)s1)Nc1ccc(Cl)cc1Cl 17179984 FFEISRCMGFEIGV-UHFFFAOYSA-N 445.784 6.435 0 50 IKAA OC(c1ccccc1)([C@H](c1ccccc1)c1ccccn1)[C@H](c1ccccc1)c1ccccn1 71767163 ZEDBVJOWFKEYDR-LOYHVIPDSA-N 442.562 6.328 0 50 IKAA CCCC[Sn](CCCC)(CCCC)c1cc(C(F)(F)F)nn1C 169743697 KZKSCFOBDCKLCL-UHFFFAOYSA-N 439.154 5.495 0 50 IKAA COc1ccc(CN(Cc2ncc(-c3cccc(F)c3)o2)[C@@H](CCO)c2ccco2)cc1 170601560 XPUNWNBGNAJPAX-QFIPXVFZSA-N 436.483 5.208 0 50 IKAA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=C[C@H](O)[C@]4(O)C[C@H](O)CC[C@@]4(C)[C@H]3CC[C@]21C 257348018 ARXHRTZAVQOQEU-VMCOIYCSSA-N 430.673 5.496 0 50 IKAA COc1cc(NC(=O)COc2cccc(C)c2C)ccc1NC(=O)c1ccccc1Cl 1069395 SIBGIECYAHNZQH-UHFFFAOYSA-N 438.911 5.235 0 50 IKAA Cc1cccc(C)c1NC(=O)COc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1 1120951 ROYVRWOWRMWAMQ-UHFFFAOYSA-N 427.500 5.327 0 50 IKAA Fc1ccccc1CSc1nnc2c(n1)O[C@@H](/C=C/c1ccco1)Nc1ccccc1-2 1121560 OABQDTKYSGVZBF-SGWGQVFISA-N 432.480 5.407 0 50 IKAA O=C(Nc1cc(Cl)ccc1Cl)c1cc(I)ccc1Cl 1147420 GFYMKSKWKQELPO-UHFFFAOYSA-N 426.468 5.504 0 50 IKAA Cc1cc(=O)oc2cc(OC(=O)COc3ccc(C(C)(C)c4ccccc4)cc3)ccc12 1916497 QUXYSIRLWCKKIR-UHFFFAOYSA-N 428.484 5.412 0 50 IKAA CCOC(=O)c1c(NC(=O)c2c(-c3ccccc3)noc2C)sc(C)c1-c1ccccc1 2091279 JHWIGFNRLAPJKR-UHFFFAOYSA-N 446.528 6.116 0 50 IKAA aggregator O=C(Nc1ccc(OCc2ccccc2)cc1)[C@H](Sc1ccccc1)c1ccccc1 2856621 QGIBOKTZEUBDJR-AREMUKBSSA-N 425.553 6.738 0 50 IKAA O=C(Nc1nc2c(Cl)cccc2s1)c1ccc(-c2cc3ccccc3oc2=O)cc1 2861242 BJAVDOUPOKQFNJ-UHFFFAOYSA-N 432.888 5.975 0 50 IKAA CN(CC1CCN(CCc2cccc(C(F)(F)F)c2)CC1)C(=O)c1ccc(F)cc1F 11814573 RZFFAPONGOPKQU-UHFFFAOYSA-N 440.456 5.010 0 50 IKAA Cc1cc(CN2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)cc(C)c1O 12385837 DKHTWXIDJQNKAT-UHFFFAOYSA-N 446.595 5.004 0 50 IKAA CCN(CC)C(=O)C1CCN(Cc2cn(-c3cc(C)ccc3C)nc2-c2ccccc2)CC1 12710314 LHFVGDAVICOPEZ-UHFFFAOYSA-N 444.623 5.237 0 50 IKAA C/C=C(\C)CNc1cnc2c(c1)c(NC(=O)Cc1ccccc1)c(C(=O)OC)n2CC(C)C 14743274 NXIQWBBSBOSBFB-NGYBGAFCSA-N 448.567 5.038 0 50 IKAA C[C@@H](c1nccs1)N(C)Cc1cc(-c2ccccc2)ccc1OCC(=O)N1CCCCC1 14880459 IXYZQFCWJBHZIS-FQEVSTJZSA-N 449.620 5.394 0 50 IKAA CN(Cc1nnc(SCc2ccncc2)n1-c1cccc(Cl)c1)CC1CCCCC1 15070784 AHMJYMHXVNLHPM-UHFFFAOYSA-N 442.032 5.620 0 50 IKAA CCc1c(C)sc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)c1C(=O)Nc1cccc(Cl)c1 19648370 MWPUHFRDEDZMKG-IRXDYDNUSA-N 448.972 5.354 0 50 IKAA CC(C)[C@H]1Oc2c(Cl)cc(Cl)cc2[C@H]2CC(c3ccc(Br)cc3)=NN21 25558676 VHCLBAZIBDWCQJ-IEBWSBKVSA-N 440.168 6.282 0 50 IKAA O=C(Nc1ccc(Cl)cc1)OC[C@H]1CCCCN1c1ncc(C(F)(F)F)cc1Cl 263640004 SLAAFEGCNHIOIT-OAHLLOKOSA-N 448.272 6.015 0 50 IKAA O=C(CN1CCCCCC1)N1CCn2c3c(c4cc(C5CCCCC5)ccc42)CCC[C@@H]31 754173 UREVDDNGVVTZGZ-SANMLTNESA-N 433.640 5.785 0 50 IKAA O=C(CSc1nnc2sc3ccccc3n12)Nc1cc(C(F)(F)F)ccc1Cl 1465291 HPZVIOGYOASEHO-UHFFFAOYSA-N 442.875 5.347 0 50 IKAA Cc1ccc(C)c(NC(=O)c2ccc(OC(=O)CCCOc3ccc(Cl)cc3)cc2)c1 1904148 WCLSXWHDOJRFLG-UHFFFAOYSA-N 437.923 5.974 0 50 IKAA CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nc2sc3c(c2c1=O)CCCC3 2403923 UMYJMNSNQAWESF-UHFFFAOYSA-N 448.013 5.049 0 50 IKAA CCc1cccc(CC)c1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 2879089 RNBXXWLFHJXZKU-UHFFFAOYSA-N 442.968 5.518 0 50 IKAA O=C(C[C@H](c1ccc(Br)cc1)[C@@H]1CCCCCCC1=O)c1ccc(Cl)cc1 4531610 BYDVZMZJQQWBQV-LEWJYISDSA-N 447.800 6.999 0 50 IKAA CC(C)CCCCCCCN(CCCCCCCC(C)C)CCCCCCCC(C)C 5758165 DLFKJPZBBCZWOO-UHFFFAOYSA-N 437.841 10.278 0 50 IKAA Cc1cc(OCc2nnc(NC(=O)Nc3ccc(Cl)cc3Cl)s2)ccc1Cl 9301958 QMNIVUFVOOEVKL-UHFFFAOYSA-N 443.743 6.030 0 50 IKAA CCCCCCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCc1ccccc1Cl 11692382 LUTOCBVMSZFPGN-UHFFFAOYSA-N 446.974 7.815 0 50 IKAA O=C(c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1)N1CCc2sccc2C1 14963831 BSNCIBAEJHGQLU-UHFFFAOYSA-N 446.616 5.033 0 50 IKAA O=c1[nH]c(=S)n(C2CC2)c2nc(-c3ccc(OC(F)F)cc3)cc(C(F)(F)F)c12 20608023 KCLLGGXTQLTPIS-UHFFFAOYSA-N 429.370 5.076 0 50 IKAA Cc1ccc(-n2c(-c3ccc(Cl)cc3)cs/c2=N\[C@H]2CCc3ccccc3C2=O)cc1 25576041 RYZNHFDZPWCQEK-PQHDRGKASA-N 444.987 6.266 0 50 IKAA COC(=O)[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H]([C@H](C)CCCC(C)C)[C@]4(C)CC[C@H]32)C1 257355286 AAYJGOKQTHXQBJ-YHBRLJAJSA-N 428.701 7.817 0 50 IKAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C=C[C@@]12C 257358338 SWHWAFFISKDSIL-ALFKCHRBSA-N 430.629 5.942 0 50 IKAA O=C(NCc1nc(-c2ccccc2)n[nH]1)c1ccc(-c2ccc(-c3ccccc3)cc2)s1 1875353350 PRDFUYQQQZIXLN-UHFFFAOYSA-N 436.540 5.797 0 50 IKAA O=C(c1ccc(COc2ccc(Cl)cc2Cl)cc1)N1CCN(c2ccccc2)CC1 673416 CSHNZRMBUIWIHM-UHFFFAOYSA-N 441.358 5.535 0 50 IKAA CCOC(=O)c1c(NC(=O)c2c(-c3ccccc3Cl)noc2C)sc2c1CCC2 715552 WZQWSCBGKXQQQH-UHFFFAOYSA-N 430.913 5.283 0 50 IKAA CCOc1cc(NC(=O)c2ccc(Cl)cc2)c(OCC)cc1NC(=O)c1ccccc1 892300 UVUVDXLLMCBPNI-UHFFFAOYSA-N 438.911 5.642 0 50 IKAA CCc1ccc2oc(C(=O)Nc3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)c(C)c2c1 1051714 BBHKZTQXNZZKCI-UHFFFAOYSA-N 448.544 5.381 0 50 IKAA O=C(CSc1nc2ccccc2[nH]1)Nc1nc(-c2ccc(Br)cc2)cs1 1134526 ICJYMTLBNNQGCK-UHFFFAOYSA-N 445.367 5.180 0 50 IKAA aggregator CC(=O)c1c(-c2cccc3ccccc23)nc2n(CCN3CCCCC3)c3ccccc3n12 1195328 TUVGBNZWYRZHOD-UHFFFAOYSA-N 436.559 5.798 0 50 IKAA Cc1ccc(-n2c(SCC(=O)c3ccc(F)cc3)nnc2-c2ccc(Cl)cc2)cc1 1816062 AENMFTDKNPGEBZ-UHFFFAOYSA-N 437.927 6.010 0 50 IKAA C[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1sc2c(c1C(N)=O)CC[C@@H](C(C)(C)C)C2 2182392 BRTFFAFGGXZTCI-QWHCGFSZSA-N 434.989 5.057 0 50 IKAA CCOc1ccc(Oc2c(C)oc3cc(OCc4ccc(Cl)cc4)ccc3c2=O)cc1 2345304 NMUSPQDVUKSQAA-UHFFFAOYSA-N 436.891 6.525 0 50 IKAA CCCC[C@H](C(=O)OCC)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O 2995013 AJXXSRBEEFEXFV-SSDOTTSWSA-N 427.111 5.018 0 50 IKAA COc1cccc(-c2cc(-c3ccccc3)nc3sc(C(=O)C(F)(F)F)c(N)c23)c1 8444793 CDMOZVPZPQPWIK-UHFFFAOYSA-N 428.435 5.966 0 50 IKAA COc1ccc(CN2CCC(c3[nH]ncc3-c3ccc4ccccc4c3)CC2)cc1OC 12246212 YAUBUSQLZRZXFC-UHFFFAOYSA-N 427.548 5.627 0 50 IKAA COc1cc(Cl)cc(CN[C@@H]2CCCc3c2cnn3-c2cc(C)cc(C)c2)c1OC 12431672 RISWUGNNSZNSCL-OAQYLSRUSA-N 425.960 5.327 0 50 IKAA Cc1ccccc1-c1cc2c(c(O[C@H]3CCOC3)c1)OCCN(C(=O)c1sccc1C)C2 14999901 VOAMHSGCDRSRHQ-NRFANRHFSA-N 449.572 5.234 0 50 IKAA O=c1c(CNC(c2ccccc2)c2ccccc2)cc2ccc(F)cc2n1Cc1cccnc1 15000637 ZUTKLZGVLSCUKE-UHFFFAOYSA-N 449.529 5.463 0 50 IKAA O=C1c2ccccc2-c2c(NS(=O)(=O)c3ccc4oc5ccccc5c4c3)cccc21 16213184 LDTKQKRZDALXFN-UHFFFAOYSA-N 425.465 5.598 0 50 IKAA CCOc1ccc(NC(=O)CSc2nnc([C@@H]3C[C@H]3c3ccc(C)cc3)n2CC)cc1 17100668 RHUGGTJYJPLZHO-LEWJYISDSA-N 436.581 5.007 0 50 IKAA Cc1nn(-c2ccccc2)c(Cl)c1CSc1nnc(Cc2c(F)cccc2Cl)o1 170620564 COFSAWGBXFGUSZ-UHFFFAOYSA-N 449.338 5.893 0 50 IKAA Fc1cccc([C@@H]2C[C@H]2CNc2nc(-c3ccccc3)nc3nc(-c4ccccc4)oc23)c1 1775977470 USAJPZSTFXHAID-UNMCSNQZSA-N 436.490 6.307 0 50 IKAA Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)sc2SCc2ccccc2)cc1 1857800278 JVIPSDNXDUVDCL-UHFFFAOYSA-N 437.611 6.244 0 50 IKAA CCOc1cc(CN[C@H]2CCc3nc(C)cn3C2)ccc1OCC12CC3CC(CC(C3)C1)C2 1875356110 FXGFBIWIBQBFTJ-YJRCPEHFSA-N 449.639 5.290 0 50 IKAA CCN(Cc1cccc(NC(=O)CN2c3ccccc3Sc3ccccc32)c1)C(C)=O 2325874484 NZYNHGGWLLEZHM-UHFFFAOYSA-N 431.561 5.296 0 50 IKAA Cc1c(NC(=O)c2ccc(Cl)cc2)cc(C(C)C)c(O)c1S(=O)(=O)c1ccccc1 719269 CAGJXEMBPFYAGR-UHFFFAOYSA-N 443.952 5.563 0 50 IKAA aggregator O=C(COc1ccc(Cl)cc1Cl)Oc1ccc2ccccc2c1Br 2134642 AJMTXFQJTRXVQX-UHFFFAOYSA-N 426.093 5.894 0 50 IKAA O=C(Nc1sc2c(c1C(=O)Nc1ccccc1)CCC2)c1ccc(Br)cc1 2286413 LCVWNZNEHZWCDJ-UHFFFAOYSA-N 441.350 5.504 0 50 IKAA CCCCSc1nc2c(c(=O)n1C1CCCCC1)C1(CCCCC1)Cc1ccccc1-2 2756123 SZJDJPBYKYDPKI-UHFFFAOYSA-N 436.665 7.066 0 50 IKAA biogenic CC(C)N(Cc1nc(-c2ccccc2)no1)C(=O)CCCOc1ccc(Cl)cc1Cl 2876168 FAUBHAZATRAWGA-UHFFFAOYSA-N 448.350 5.640 0 50 IKAA Cc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4cccc(OC(C)C)c4)c3)nc2c1 2985060 XQEIRTZCSDACEO-UHFFFAOYSA-N 445.544 5.717 0 50 IKAA COc1cccc(-c2nc3cc(F)ccc3cc2CNC[C@@H]2CCCN3CCCC[C@H]23)c1 12025911 GCMXMJWVWVJHDW-HFZDXXHNSA-N 433.571 5.404 0 50 IKAA CCOc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(OC)cc4)=NN23)cc1 12192590 LGKFCFJNPBUVHO-NOZRDPDXSA-N 434.923 5.990 0 50 IKAA CN(Cc1cc2cc(F)ccc2[nH]1)C(=O)c1cc(COc2ccc3c(c2)CCCC3)on1 12595400 ZVWONUKARDRXAU-UHFFFAOYSA-N 433.483 5.025 0 50 IKAA Cc1ccc(CN(C)Cc2nnc(SCc3ccccc3C)n2C[C@H]2CCCO2)s1 14962645 FRQQFBDRLNPKLF-HXUWFJFHSA-N 442.654 5.060 0 50 IKAA Cc1ccc(-c2cnc3ccccc3n2)cc1NC(=O)C1c2ccccc2Oc2ccccc21 16447630 ANICLQNKDDVCKC-UHFFFAOYSA-N 443.506 6.482 0 50 IKAA COc1ccccc1[C@@H]1CCCN1C(=O)CN1Cc2ccccc2O[C@H](c2ccsc2)C1 39490074 UGQNOPFCFCISRJ-DHLKQENFSA-N 448.588 5.056 0 50 IKAA CCn1c(SCc2cc(OC)ccc2Br)nnc1-c1ccccc1OC 225794278 HGOSTMWQXUXTMW-UHFFFAOYSA-N 434.359 5.037 0 50 IKAA C[C@@H]1[C@H](O)CC[C@@H]2[C@]1(C)CC[C@@H]1[C@]2(C)CC[C@]2(C)[C@@H]3CC(C)(C)CC[C@@]3(C)CC[C@]12C 248341981 XCDQFROEGGNAER-QCLGGNFVSA-N 428.745 8.249 0 50 IKAA biogenic CC(C)n1cc(CCC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@@H]32)c2ccccc21 253415124 ZSAFBTBLHQRTRB-KZXHITELSA-N 445.651 5.576 0 50 IKAA biogenic CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)/C=C/[C@H](C)C(C)C)C3=CC[C@@H]2C1 257349264 MXEWOTISHNVRHW-CLBKUXMMSA-N 440.712 7.982 0 50 IKAA CCc1cc(N2CC[C@H](C)[C@H](NC(=O)[C@H](CC)CC3CCCCC3)[C@@H]2C)nc(CC)n1 1875337057 QVGLZJONGNJPLQ-SLXNBQQMSA-N 428.665 5.318 0 50 IKAA COc1ccc(-c2nc(N(C(=O)CCc3ccccc3)c3ccccc3F)sc2C)cc1 1141133 RSSUNRKTLFLSGW-UHFFFAOYSA-N 446.547 6.564 0 50 IKAA O=C(NC(=S)Nc1ccc2oc(-c3ccc(F)cc3)nc2c1)c1ccc(Cl)cc1 1213238 DJYSQWJCLAZAOD-UHFFFAOYSA-N 425.872 5.414 0 50 IKAA CCc1ccc(-c2cc(C(=O)O[C@@H](CC)C(=O)c3ccccc3)c3cc(C)ccc3n2)cc1 2079474 PWQFSFARZPCUQH-MHZLTWQESA-N 437.539 6.591 0 50 IKAA CCOc1ccc(-n2c(SCC(=O)Nc3ccc(F)cc3)nnc2-c2ccccc2)cc1 2835281 RDJHZBRRSVDWSR-UHFFFAOYSA-N 448.523 5.203 0 50 IKAA c1ccc(N[C@@H]([C@H](Nc2ccccc2)n2nnc3ccccc32)n2nnc3ccccc32)cc1 3144569 SPFMPCBCDSGWKT-CLJLJLNGSA-N 446.518 5.098 0 50 IKAA Cc1ccc(-c2cc(C(=O)N[C@@H](C)C34CC5CC(CC(C5)C3)C4)c3ccccc3n2)s1 8396744 RLVFPGYWHBPXLF-AWYKWWOESA-N 430.617 6.606 0 50 IKAA Cc1ccc(C(=O)Nc2ccc(N3CCC(N[C@H](C)Cc4cccnc4)CC3)cc2)c(C)c1 11880910 YLLLFFVHVUYPCO-JOCHJYFZSA-N 442.607 5.140 0 50 IKAA CCCc1sc(NC(=O)c2cc(OC)c(OC)c(OC)c2)nc1-c1ccc(F)cc1 13371254 GKHUFKBPXGXQJG-UHFFFAOYSA-N 430.501 5.180 0 50 IKAA COc1ccc(N2C(=O)/C(=C/Nc3cc(Cl)cc(Cl)c3)c3ccccc3C2=O)cc1 15379358 NQJPCCAEFBFOGT-FYJGNVAPSA-N 439.298 5.642 0 50 IKAA O=c1c(CN(Cc2cccnc2)C[C@H]2CCCN(C3CCCCC3)C2)coc2ccccc12 55168502 LAYUEJBQEJZPRJ-HSZRJFAPSA-N 445.607 5.235 0 50 IKAA CC(=O)c1ccccc1C(=O)N1CCC[C@@H](CCC(=O)Nc2ccc(C(F)(F)F)cc2)C1 76915996 CGIHDFPSCLKTOG-KRWDZBQOSA-N 446.469 5.179 0 50 IKAA CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C(=O)Nc5ccccc5Cl)CC[C@H]4[C@@H]3CC[C@@H]12 98052551 CTVXDPDUOKQBKZ-SBUOIBALSA-N 441.015 5.534 0 50 IKAA in-vitro c1ccc(C[C@@H](c2ccccc2)[Si](c2ccccc2)(c2ccccc2)c2ccccc2)cc1 169816198 XIUBQUJQDVXDJV-YTTGMZPUSA-N 440.662 5.723 0 50 IKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2cccs2)cc1 239433538 XWMXZPAYTYZFRU-RXVVDRJESA-N 441.350 5.762 0 50 IKAA COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@]12C 253614017 FVYCOKNQUSFTBH-BKIWMPOTSA-N 448.644 5.137 0 50 IKAA COc1ccc(Br)c(C)c1C(=O)N[C@@H](C)c1ccc(Oc2ccccc2)cc1 1875343380 ZNKILQSIKOFNAU-INIZCTEOSA-N 440.337 6.049 0 50 IKAA CC1(C)CCC[C@@H]1n1nc(-c2cccc(OCc3ccccc3)n2)nc1-c1ccccn1 1875346888 DAJPULBHEDVENN-QFIPXVFZSA-N 425.536 5.732 0 50 IKAA Cc1cc(NC(=O)c2ccco2)sc1C(=O)N1CCC(Oc2ccc(Cl)cc2)CC1 2325822640 FZLBKIUQWVKHTB-UHFFFAOYSA-N 444.940 5.239 0 50 IKAA C/C=C/C=C/[C@@H]1Cc2c(c(O)cc(O)c2-c2c(O)cc(O)c3c2C[C@@H](/C=C/C=C/C)O3)O1 2332918070 DXVVLUUAFKQRHD-DXCFARRTSA-N 434.488 5.048 0 50 IKAA Cc1ccc(-c2cc(C(=O)Nc3ccc(Br)cc3F)c3ccccc3n2)o1 995217 QLQAEPCHFWJBPF-UHFFFAOYSA-N 425.257 5.957 0 50 IKAA COc1ccc(Br)cc1C(=O)Nc1cc(-c2nc3ccccc3[nH]2)ccc1C 1124594 UDKLIEKKKQVITK-UHFFFAOYSA-N 436.309 5.562 0 50 IKAA COc1ccc(NC(=O)c2c(NC(=O)c3cccs3)sc3c2CC[C@H](C)C3)cc1 1188445 DJXZRBWZOHEGTH-ZDUSSCGKSA-N 426.563 5.448 0 50 IKAA COc1cc2ccccc2cc1C(=O)Nc1ccc(Cl)c(NC(=O)c2ccccc2)c1 1207816 XIIGDHVVNPNZCS-UHFFFAOYSA-N 430.891 6.006 0 50 IKAA O=C(N[C@H](Nc1cccc2cccnc12)C(Cl)(Cl)Cl)c1cccc2ccccc12 2068944 BOFICNLTMCAEDY-NRFANRHFSA-N 444.749 5.926 0 50 IKAA CCOC(=O)c1c(-c2cccc(C)c2)csc1NC(=O)c1c(-c2ccccc2)noc1C 2091319 KBNONRQAUVADHH-UHFFFAOYSA-N 446.528 6.116 0 50 IKAA CCCCSc1nnc2c(n1)O[C@H](c1ccncc1)Nc1ccc(Br)cc1-2 2094324 YSLNQLBPZPIPEM-QGZVFWFLSA-N 444.358 5.091 0 50 IKAA CCCCc1cc(=O)oc2cc(OCc3cc(OC)c(OC)c(OC)c3)c(Cl)cc12 2134083 FFDCEFNFRDDDBS-UHFFFAOYSA-N 432.900 5.394 0 50 IKAA biogenic CCCSc1nnc2c(n1)O[C@@H](c1cccc(Br)c1)Nc1ccccc1-2 2187970 FHJXOMSTPAACFZ-KRWDZBQOSA-N 429.343 5.306 0 50 IKAA Cc1cc2nc(-c3ccc(NC(=S)NC(=O)c4ccc(Cl)cc4)cc3)oc2cc1C 2333553 RAOYXGAUXXAGHG-UHFFFAOYSA-N 435.936 5.892 0 50 IKAA O=C(Sc1ccc(Oc2ccc(SC(=O)c3ccccc3)cc2)cc1)c1ccccc1 2595355 NJHKNZLJWXEMIM-UHFFFAOYSA-N 442.561 7.344 0 50 IKAA CCCOC(=O)c1c(NC(=O)[C@]2(C)CC2(Cl)Cl)sc(C)c1-c1ccc(F)cc1 2767449 ZUKSLEMREJJGPE-IBGZPJMESA-N 444.355 5.952 0 50 IKAA CCCC(=O)N(c1cccc(Br)c1)c1nc(-c2ccccc2)c(CC)s1 2838900 BHAXJUMNTOAVKX-UHFFFAOYSA-N 429.383 6.600 0 50 IKAA COc1ccc([C@H](NC(=O)Cc2ccccc2)c2c(OC(C)=O)ccc3ccccc23)cc1 2870335 QFMLLIBCOWLPEZ-NDEPHWFRSA-N 439.511 5.222 0 50 IKAA CCOC(=O)c1[nH]c(C)c(CN(C(=O)c2ccc(C(C)(C)C)cc2)c2ccccc2)c1C 3618620 LJCKTRBMQMLEGN-UHFFFAOYSA-N 432.564 5.953 0 50 IKAA Clc1ccc2c(c1)[C@@H]1CC(c3ccccc3)=NN1[C@@H](c1ccc(Br)cc1)O2 8768436 ONDZOWGGSNBILP-RBBKRZOGSA-N 439.740 6.345 0 50 IKAA COc1ccc(-c2nc(CN3CCC[C@H](OCc4cccnc4)C3)c(C)o2)c2ccccc12 11667782 KFVFMMBKSCDKAB-NRFANRHFSA-N 443.547 5.388 0 50 IKAA Cc1c(CN2CCC(Oc3ccccc3C(=O)N3CCCCC3)CC2)[nH]c2c(C)cccc12 12073358 DMKQTWPGDLLYPC-UHFFFAOYSA-N 445.607 5.454 0 50 IKAA c1ccc2c(c1)S[C@@H](c1ccc3c(c1)OCO3)CCN2Cc1cccc2nccnc12 12162004 ZRLQBJMVUHOEEF-HSZRJFAPSA-N 427.529 5.602 0 50 IKAA Cc1ccccc1-c1cc2c(c(O[C@@H]3CCOC3)c1)OCCN(C(=O)c1ccc(F)cc1)C2 12281123 VUXARXWPWPIERL-HSZRJFAPSA-N 447.506 5.004 0 50 IKAA CCCOc1cc(C)c(S(=O)(=O)NCCc2c(C)[nH]c3c(Cl)cccc23)cc1C 12411235 LTFDKCDPFGGMSS-UHFFFAOYSA-N 434.989 5.056 0 50 IKAA Cc1cccc(-c2csc(NC(=O)[C@H]3CCCC[C@H]3C(=O)O)c2C(=O)OC(C)C)c1 17096558 JYCFGVYOILNBGY-DLBZAZTESA-N 429.538 5.118 0 50 IKAA C[C@]1(S(=O)(=O)c2ccccc2)C2c3ccccc3C(c3ccccc32)[C@H]1[Si](C)(C)C 169828902 PQGKFUFTDXUXFK-SJTCKAEWSA-N 432.661 6.218 0 50 IKAA COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]3C[C@@H]4C(C(C)C)=C[C@]3(CC[C@@H]12)[C@@H]1C(=O)CCC(=O)[C@H]41 229995927 DCGMIQMNIOQACA-ONWTWHQUSA-N 426.597 5.149 0 50 IKAA biogenic COc1cccc(C2=NN(C(=O)c3cccs3)[C@@H](c3cccc(Br)c3)C2)c1 240407404 FLZDVLPQVWLPMK-LJQANCHMSA-N 441.350 5.511 0 50 IKAA CCOc1cc(C(=O)Nc2ccc3oc(-c4ccncc4)nc3c2)cc(OCC)c1OCC 847199 PHOWFLYUGVLEDT-UHFFFAOYSA-N 447.491 5.338 0 50 IKAA Cc1cc(C)c(NC(=O)[C@@H](C)Sc2nnc(-c3ccco3)n2-c2ccccc2)c(C)c1 1030107 HTICYNVFUGXKBU-GOSISDBHSA-N 432.549 5.572 0 50 IKAA COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)c2ccc(Br)o2)cc1 1150735 VXWVOGVDWGIQCK-HNNXBMFYSA-N 431.311 5.104 0 50 IKAA aggregator CCCCOC(=O)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cc1 2115016 ZXVWASUVBMKUDE-UHFFFAOYSA-N 447.318 6.166 0 50 IKAA CC(C)(C)c1ccc(C(=O)N2CC(=O)Nc3ccc(F)cc3[C@@H]2c2ccc(F)cc2)cc1 2724768 YRQGARKVIQQXCA-DEOSSOPVSA-N 434.486 5.446 0 50 IKAA COc1ccc(-n2ccc(-c3sc(NCc4cccn4-c4nccs4)nc3C)n2)cc1 12050996 LKBOFTNYEPQQLF-UHFFFAOYSA-N 448.577 5.172 0 50 IKAA COCc1cc(C)nc2sc([C@@H](O)c3ccccc3)c(NC(=O)c3ccccc3OC)c12 12445368 IQOWXNBKRAKUOC-QFIPXVFZSA-N 448.544 5.094 0 50 IKAA CCCn1c(SCc2csc(-c3ccccc3C)n2)nnc1-c1csc(C)c1 17095096 HRYNZCIMCJBVKZ-UHFFFAOYSA-N 426.636 6.449 0 50 IKAA Cc1nc2cc(C(=O)Nc3ccc(Cl)c(C(=O)NCc4ccccc4F)c3)ccc2o1 470842460 ZITMHLIJGGYOIW-UHFFFAOYSA-N 437.858 5.111 0 50 IKAA Cc1cc(C)n(Cc2ccc(C(=O)N(Cc3ccncc3)Cc3ccc(C)s3)cc2)n1 952968354 LMMXSZDIYMIUAR-UHFFFAOYSA-N 430.577 5.156 0 50 IKAA CC(C)(C)OC(=O)N1CCC2(CC1)CN(C(=O)OCC1c3ccccc3-c3ccccc31)C2 953089932 FIYCZCNUWQRSOC-UHFFFAOYSA-N 448.563 5.268 0 50 IKAA COC1CCC(c2nc(-c3cccc(NC(C)(C)C)n3)nn2[C@H](C)C(F)(F)F)CC1 1875348222 JKRTUDOCJXPZJV-WLYUNCDWSA-N 425.499 5.346 0 50 IKAA CSc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCc2ccccc2)cc1 1118839 YWCHJUILXUZMEB-XMMPIXPASA-N 441.552 5.611 0 50 IKAA Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 1166387 AARDVMNKGQCIBE-UHFFFAOYSA-N 434.439 5.067 0 50 IKAA Cc1ccc(OCC(=O)NC(=S)Nc2cc(-c3nc4ccccc4o3)ccc2C)cc1 1176730 HFHSATPFHOVIBM-UHFFFAOYSA-N 431.517 5.004 0 50 IKAA CC(C)(c1ccc(OC(=O)c2cccs2)cc1)c1ccc(OC(=O)c2cccs2)cc1 2070154 COYFWRVUOIKYDO-UHFFFAOYSA-N 448.565 6.574 0 50 IKAA Cc1ccc(F)c(NC(=O)c2ccn(COc3ccc(Cl)cc3Br)n2)c1 2796410 KNQZGXMEEJWYOB-UHFFFAOYSA-N 438.684 5.035 0 50 IKAA COc1ccc(-c2nnc(SCC(=O)Nc3cc(Cl)c(Cl)cc3Cl)o2)cc1 2840650 OJQHNAOJBQPUPV-UHFFFAOYSA-N 444.727 5.436 0 50 IKAA CCOc1cc(CNc2ccc(CC)cc2)ccc1OCC(=O)Nc1ccc(C)c(C)c1 2871295 IBCJMCYXJQCQKH-UHFFFAOYSA-N 432.564 5.894 0 50 IKAA O=C(Nc1ccc2nc(SCc3ccc(F)cc3)sc2c1)c1ccccc1Cl 2936206 QQZJSOQOTDLTLZ-UHFFFAOYSA-N 428.941 6.633 0 50 IKAA Cc1ccc2oc(-c3ccc(Cl)c(NC(=O)c4ccc(Cl)c(Cl)c4)c3)nc2c1 2996572 LCNSFQGLWRMQDU-UHFFFAOYSA-N 431.706 7.016 0 50 IKAA O=C(Nc1nnc(SCc2ccccc2Cl)s1)c1ccc(Cl)cc1Cl 2999855 ZDONJKQZTKZHNN-UHFFFAOYSA-N 430.769 6.043 0 50 IKAA c1cncc(CN(Cc2nc3c(s2)CCCC3)C[C@@H]2CCCN(C3CCCCC3)C2)c1 12307945 UTESDEKZOQAOML-QFIPXVFZSA-N 438.685 5.464 0 50 IKAA O=C(CCc1nnc(CCCCc2ccccc2)o1)N1CCCC[C@@H]1c1ccc(F)cc1 12588491 QXFNEHLVPSKJAS-HSZRJFAPSA-N 435.543 5.461 0 50 IKAA O=C(c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1)N1CCC[C@@H]1c1cccs1 15670985 BRBUXMUVYTVPDR-CQSZACIVSA-N 448.495 5.515 0 50 IKAA c1ccc(N2N=C(c3cccnc3)C[C@@H]2c2cn(-c3ccccc3)nc2-c2ccncc2)cc1 16319524 UTRZUNYCCDLHFI-HHHXNRCGSA-N 442.526 5.685 0 50 IKAA Cc1nn(Cc2ccccc2)c(C)c1NC(=O)c1cc(-c2ccccc2)nc2ccccc12 17098011 UEXFRQWHTJTZEB-UHFFFAOYSA-N 432.527 6.016 0 50 IKAA O=C(c1cc(Br)cs1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19633427 PVXRLEGYIIUMDY-UHFFFAOYSA-N 441.394 5.058 0 50 IKAA O=C(c1cnn2c(C(F)F)cc(-c3ccccc3)nc12)N1CCC[C@H]1c1cccc(F)c1 21150818 ZPVYYHOVTNIXNH-FQEVSTJZSA-N 436.437 5.450 0 50 IKAA C=C1c2c(nc(=O)n(-c3ccccc3)c2C)N(Cc2ccccc2)C(=O)N1c1ccccc1 23115436 UYGONZPOMMFUFM-UHFFFAOYSA-N 434.499 5.158 0 50 IKAA Cc1cc(-c2ccc(NC(=O)C3CCCCC3)c(C)c2)ccc1NC(=O)C1CCCCC1 51492089 WXKROXIGUNGUAY-UHFFFAOYSA-N 432.608 7.008 0 50 IKAA Clc1cccc(N2CCN(c3nc(-c4ccccc4)c4cc(Cl)ccc4n3)CC2)c1 170615704 DWXTZOOWICRRLL-UHFFFAOYSA-N 435.358 5.930 0 50 IKAA O=C(O)c1cccc(C2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)c1 1775956420 YQNVVTSDSDHPNK-UHFFFAOYSA-N 427.500 5.513 0 50 IKAA CCOc1ccc([C@@H]2C[C@@H]2C(=O)Nc2ccc(-c3nc(-c4ccc(C)s4)no3)cc2)cc1 1775965046 SBDNONFJOFWVOJ-SFTDATJTSA-N 445.544 5.914 0 50 IKAA CCc1ccc(-c2n[nH]c(S[C@@H](C)C(=O)c3ccc(Oc4ccccc4)cc3)n2)cc1 1776006961 BKKWEZSJTGYVKB-KRWDZBQOSA-N 429.545 6.190 0 50 IKAA O=C1CCCc2cc(C(=O)Nc3csnc3-c3cccc(C(F)(F)F)c3)ccc2N1 1875336842 OARAOQAWNCNTGF-UHFFFAOYSA-N 431.439 5.356 0 50 IKAA CCn1c(SCC(=O)Nc2nc3ccc(F)cc3s2)nnc1-c1ccccc1Cl 1070677 XUQMBGBAHGMJAN-UHFFFAOYSA-N 447.948 5.098 0 50 IKAA O=C(Nc1ccccc1I)c1cccc(OCc2ccccc2)c1 1167686 UUPLRGHKMWDEMO-UHFFFAOYSA-N 429.257 5.123 0 50 IKAA Cc1ccc(C(=O)[C@@H](C)OC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccc(C)cc23)cc1 2079347 QWRMNZAAMNAXND-GOSISDBHSA-N 443.930 6.600 0 50 IKAA O=C(Nc1ccc2oc(-c3ccc(F)cc3Cl)nc2c1)c1ccc(Br)cc1 2211595 VTVMVEDONUZBKA-UHFFFAOYSA-N 445.675 6.302 0 50 IKAA Cc1ccccc1C(=O)N[C@H](Nc1ccc(Br)cc1)C(Cl)(Cl)Cl 2688120 VZXRKCBCICEQIF-HNNXBMFYSA-N 436.564 5.296 0 50 IKAA CCOc1cc(CNc2ccc(C)cc2)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1 2850795 MZBSFHFGVNIOIB-UHFFFAOYSA-N 438.955 5.985 0 50 IKAA CC(C)N(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)C(c1ccccc1)c1ccccc1 2862197 HYTODNJZUWIRIN-UHFFFAOYSA-N 445.950 5.959 0 50 IKAA CCCCOC(=O)COc1ccc2c(=O)c(Oc3ccc(OCC)cc3)c(C)oc2c1 2919852 NBOQRQIFONJGOU-UHFFFAOYSA-N 426.465 5.015 0 50 IKAA CCCCOc1ccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2Cl)cc1 2994740 GINYOMOTGWXXBV-UHFFFAOYSA-N 430.879 5.665 0 50 IKAA CCOc1ccc([C@@H](CC(=O)O)NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)cc1 3624744 FOZCKDXWFYDCOW-VWNXMTODSA-N 435.545 5.251 0 50 IKAA Cc1cc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=N)NC2=O)ccc1OCCC(C)C 3852051 CYQDVWDGORMFRD-HMAPJEAMSA-N 446.576 5.411 0 50 IKAA Nc1c(-c2nc(-c3ccc4c(c3)OCO4)cs2)c2ccccn2c1C(=O)c1ccccc1 8611799 YMCHCSRPBUQLQS-UHFFFAOYSA-N 439.496 5.272 0 50 IKAA O=C(c1ccco1)N(C1CC1)[C@@H](Cc1ccccc1)C1CCN(C[C@@H]2CC=CCC2)CC1 11880528 TZRMJKPHAXTSKB-BVAGGSTKSA-N 432.608 5.564 0 50 IKAA COc1cc([C@@H]2CC(=O)Oc3[nH]nc(-c4ccccc4)c32)ccc1OCc1ccccc1F 12419606 GEZVUTFAACMJOP-IBGZPJMESA-N 444.462 5.244 0 50 IKAA O=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1Nc1ccc(Br)cc1 18254475 AGTNTLAPOCCDOY-UHFFFAOYSA-N 425.713 6.355 0 50 IKAA CCc1ccc(-c2csc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)O)c2C(=O)OC(C)C)cc1 19634467 VTICAJCFULTFAQ-ROUUACIJSA-N 441.549 5.148 0 50 IKAA Cc1cccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(C(C)(C)C)cc4)[C@H]3C2=O)c1 245310999 LDNOEDBPXLUFCK-DSNGMDLFSA-N 440.543 5.344 0 50 IKAA COc1cccc2cc([C@@H]3CC(c4cccc(C)c4)=NN3C(=O)c3ccco3)c(Cl)nc12 328597205 FSGRKYNODRDVQV-FQEVSTJZSA-N 445.906 5.790 0 50 IKAA O=C(Nc1n[nH]c2c(Cl)cccc12)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1 2325901636 ORDJUIMUWVLPCC-UHFFFAOYSA-N 431.801 6.280 0 50 IKAA COc1cc(NC(=O)COc2ccc(C)cc2C)ccc1NC(=O)c1cc2ccccc2o1 678001 DHHSJWJTXVJVNS-UHFFFAOYSA-N 444.487 5.328 0 50 IKAA CC[C@@H](C)Oc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3)c2)cc1 1123250 WIECQXPISIEWNZ-QGZVFWFLSA-N 447.560 5.243 0 50 IKAA CCOc1cc(C(=O)Nc2nc(-c3ccc(C)cc3)cs2)cc(OCC)c1OCC 1200502 XSLCCECAYHHODL-UHFFFAOYSA-N 426.538 5.567 0 50 IKAA C[C@@H]1CCc2cc(F)ccc2N1C(=O)CCCCC(=O)N1c2ccc(F)cc2CC[C@H]1C 2084907 VHHPKERAKAMXEA-QZTJIDSGSA-N 440.534 5.561 0 50 IKAA CCCCCOC(=O)c1cc(-c2ccc(Br)cc2)nc2ccc(Cl)cc12 2390231 PSNQAXWQISPIFV-UHFFFAOYSA-N 432.745 6.665 0 50 IKAA Cc1cc(NC(=O)c2sc3c(Br)ccc(OC(F)F)c3c2Cl)no1 2784136 WOEHBFSOOZWTDT-UHFFFAOYSA-N 437.649 5.467 0 50 IKAA Cc1cc(OCc2ccc(/C=C3/N=C(S)N(Cc4ccco4)C3=O)o2)cc(C)c1Cl 2804665 OEOTVGGLCKTOET-VXLYETTFSA-N 442.924 5.391 0 50 IKAA O=C(Cn1cc(C(=O)c2cccs2)c2ccccc21)Nc1ccc(Br)cc1 2849370 QORDCONPHNWLFO-UHFFFAOYSA-N 439.334 5.335 0 50 IKAA aggregator CCN1C(=O)/C(=C\C=C2/Oc3ccc4ccccc4c3N2C)N(c2ccccc2)C1=S 6147079 IEFKVISFYXRZFE-JWCYHVNLSA-N 427.529 5.047 0 50 IKAA O=C(c1cc(F)c(F)cc1F)N(Cc1cccnc1)C[C@H]1CCCN(C2CCCCC2)C1 11937470 QYIKUIZKYFJZBR-IBGZPJMESA-N 445.529 5.186 0 50 IKAA CCn1c(COc2ccccc2Cl)nnc1SCc1cccc(C(F)(F)F)c1 17095635 MKCOZBSGOBHAQV-UHFFFAOYSA-N 427.879 5.842 0 50 IKAA CCCc1cc(C(=O)OC)c(NC(=O)c2cc(-c3cccnc3)nc3c(C)cccc23)s1 19643698 NMEAIZODMUDPIS-UHFFFAOYSA-N 445.544 5.658 0 50 IKAA Cc1ccc2nc(-c3ccc(C)c(C)c3)cc(C(=O)N3CCC(Cc4ccccc4)CC3)c2c1 19648020 OASXKEUJZIFLHO-UHFFFAOYSA-N 448.610 6.922 0 50 IKAA COc1ccccc1CCC(=O)Nc1ccc2c(c1)CN(Cc1csc(C(C)=O)c1)CC2 67515331 LNEAETVDFGGXFO-UHFFFAOYSA-N 448.588 5.089 0 50 IKAA O=C(NCCc1ccccn1)[C@H]1c2ccccc2C(=O)N(C2CCCCC2)C12CCCCC2 169772719 LNZMBMZWQSFFEF-RUZDIDTESA-N 445.607 5.016 0 50 IKAA CCc1nc([C@H](C)NC(=O)Nc2ccc(CN(C[C@H]3CCCCO3)C(C)C)cc2)cs1 252477145 IYDKMQODXPBXBZ-GHTZIAJQSA-N 444.645 5.368 0 50 IKAA COc1ccc([C@@H](CC(=O)Nc2ccc(Cl)c(Cl)c2)c2c(O)cc(C)oc2=O)cc1 253470954 ISCJCFSCQKCZCQ-MRXNPFEDSA-N 448.302 5.130 0 50 IKAA CCN(CC)c1ccc(N=Nc2c(Cl)cc([N+](=O)[O-])cc2[N+](=O)[O-])c(NC(C)=O)c1 256734992 YREBUQFUGONNSP-UHFFFAOYSA-N 434.840 5.376 0 50 IKAA O=S(=O)(c1ccccc1)c1cn(Cc2ccccc2)c2c(Nc3ccccc3)ncnc12 828392574 VAEKBEPZDCNCNK-UHFFFAOYSA-N 440.528 5.056 0 50 IKAA CC(C)CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2C[C@@H]2C(=O)NCC(C)C)cc1 1775977303 XXKXSJVCDZKTQZ-RPBOFIJWSA-N 445.607 5.840 0 50 IKAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CCC[C@@H](CC(C)C)C3)c12 1875317506 ABYNLRCWLVJNLI-INIZCTEOSA-N 445.485 6.115 0 50 IKAA Cc1cc(C(C)C)nc(N2CCC[C@@H]3[C@H](NC(=O)C4CCC(C5CC5)CC4)C(C)(C)[C@@H]32)n1 1875338493 ZIDPVCQGLQERLK-SEXLLDNGSA-N 438.660 5.234 0 50 IKAA Cc1ccc(-c2csc3nc(SCc4c(C)noc4C)n(-c4ccccc4)c(=O)c23)o1 1098250 MZEOYHBYPRVYNK-UHFFFAOYSA-N 449.557 5.913 0 50 IKAA CCCCOc1ccc(-c2csc(NC(=O)c3cc(OC)c(OC)c(OC)c3)n2)cc1 1791098 CRKMMMGNKQDUGI-UHFFFAOYSA-N 442.537 5.267 0 50 IKAA Cc1ccc(C(=O)[C@@H](OC(=O)COc2ccc(Cl)cc2Cl)c2ccccc2)cc1 1846599 NQCINJNNGLYMCP-QHCPKHFHSA-N 429.299 5.848 0 50 IKAA O=C(Nc1ccccc1Sc1ncnc2scc(-c3ccccc3)c12)c1cccs1 2158758 QLXWNIJQOLNIHK-UHFFFAOYSA-N 445.594 6.823 0 50 IKAA CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2Cl)NC(=S)N1 2495125 FNTQSQMTYHTWOP-MRXNPFEDSA-N 426.756 5.078 0 50 IKAA O=C(NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1)c1ccc(Cl)cc1 2957382 SKVXSOJXBFPJTR-UHFFFAOYSA-N 442.327 5.928 0 50 IKAA Cc1ccc(-c2nc3ccccc3s2)cc1NC(=O)C(c1ccccc1)c1ccccc1 2987839 FBFYAAFWLWQUHP-UHFFFAOYSA-N 434.564 7.042 0 50 IKAA CCOC(=O)c1c(NC(=S)N2c3ccc(F)cc3CC[C@H]2C)sc2c1CCCCC2 5948022 RLBVFPBGOLROSC-CQSZACIVSA-N 446.613 5.871 0 50 IKAA CCOC(=O)c1c(NC(=O)c2ccc(OC(C)C)c(OCC)c2)sc2ccccc12 8444626 UERZQOGAJVMRLP-UHFFFAOYSA-N 427.522 5.516 0 50 IKAA COc1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccccc2)cc1COc1ccccn1 8666266 DETDYMJZZFQJKA-SANMLTNESA-N 437.499 5.440 0 50 IKAA Clc1ccc([C@@H]2Nc3ccccc3C(c3ccccc3)(c3ccccc3)O2)cc1Cl 8855108 UPEITDLQTROXHQ-RUZDIDTESA-N 432.350 7.426 0 50 IKAA CCc1cccc(C)c1N(C(=O)CSc1nc2cc(Cl)ccc2[nH]1)[C@H](C)COC 9408863 GNBPPQHYTGZHBO-OAHLLOKOSA-N 431.989 5.247 0 50 IKAA CCc1c(C(=O)NC(c2ccccc2)c2ccccc2)c(=O)cc(C)n1Cc1cccs1 11882321 DSWOYJYQVNEKDM-UHFFFAOYSA-N 442.584 5.348 0 50 IKAA O=C(c1ccccc1OC1CCN(Cc2ccccc2-c2ccco2)CC1)N1CCCCC1 12058320 KBXAYGVBZPSVFI-UHFFFAOYSA-N 444.575 5.616 0 50 IKAA CCOc1ccc(-n2c(=S)sc3c(=O)n(Cc4ccccc4Cl)c(C)nc32)cc1 12411999 WEJMGICMHHBMGG-UHFFFAOYSA-N 443.981 5.387 0 50 IKAA CCOC(=O)c1c(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)sc(C)c1-c1cccc(Cl)c1 13249738 LXUMPILQKAHCPB-JKSUJKDBSA-N 447.940 5.159 0 50 IKAA O=C(CSc1nnc(C23CC4CC(CC(C4)C2)C3)n1-c1ccccc1)c1ccccc1 15441654 HZFWSEIBXDBIBR-UHFFFAOYSA-N 429.589 5.710 0 50 IKAA O=C1CCN(C(=O)c2cc(-c3ccco3)nc3onc(-c4ccccc4)c23)[C@@H]2CCCC[C@@H]12 20606822 YQQGTEKJMPVPFD-YLJYHZDGSA-N 441.487 5.124 0 50 IKAA Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1 20616105 QDOQSROFURMNPC-UHFFFAOYSA-N 441.560 5.128 0 50 IKAA COc1ccc(-c2nc(CN3CCN(c4cccc(Cl)c4)CC3)c(C)o2)c(C)c1C 55099390 QYAGPBKZSFRFLQ-UHFFFAOYSA-N 425.960 5.251 0 50 IKAA Cc1cccc(NC(=O)Nc2ccc(Nc3ccc(-n4nc(C)c(C)c4C)nn3)cc2)c1C 72115915 LEPILRBJZKHFGV-UHFFFAOYSA-N 441.539 5.592 0 50 IKAA COc1ccc(C2(c3ccc(OC)cc3)C(=O)N(Cc3ccccc3)[C@@H]2c2ccccc2)cc1 196867435 VPKBWBFNBSRWOB-MUUNZHRXSA-N 449.550 5.774 0 50 IKAA CC(=O)OC1=CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]2CC[C@@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]32)C1 257350644 YXUGUUGNHVVXAI-BTOCCXTMSA-N 428.701 8.165 0 50 IKAA COc1ccc(-n2nc(Cc3cccc(OC)c3)nc2CCCOc2ccccc2C)cc1 1875348418 PZQOHNLOPPHOMU-UHFFFAOYSA-N 443.547 5.195 0 50 IKAA O=C(Nc1ccc(Cl)cc1)Nc1ccc(NC(=O)c2coc(-c3cccnc3)n2)cc1 1875353438 SLGBIMPMRKQXED-UHFFFAOYSA-N 433.855 5.286 0 50 IKAA CC(C)(C)OC(=O)[C@H](CC1CCCCC1)NC(=O)c1cnc(-c2cccc(Cl)c2)s1 2325853444 PSMGMMVDDKSGQJ-SFHVURJKSA-N 449.016 5.874 0 50 IKAA O=C(CSc1oc(-c2ccccc2)nc1S(=O)(=O)c1ccccc1)c1ccccc1 1061619 QDFFHIGGEACNEW-UHFFFAOYSA-N 435.526 5.149 0 50 IKAA aggregator CC1=C(O[C@H](C)C(=O)c2ccc(Br)cc2)C(C)(C)[C@H](c2ccccc2)OC1=O 1124758 CSTZGNMROXDKTN-VFNWGFHPSA-N 443.337 5.635 0 50 IKAA O=C(CSc1nc(O)cc(-c2ccccc2)n1)N1c2ccccc2CCc2ccccc21 1154676 LJAWYAFGKHANCU-UHFFFAOYSA-N 439.540 5.405 0 50 IKAA Cc1ccc(C)c(NC(=S)N[C@H](NC(=O)c2ccccc2C)C(Cl)(Cl)Cl)c1 1446557 YPYYJULILFLUOF-KRWDZBQOSA-N 444.815 5.025 0 50 IKAA CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)COc1c(C)cc(C)cc1C 2707349 DOOAHEXFOCRQBH-UHFFFAOYSA-N 437.561 5.843 0 50 IKAA O=C(Nc1ccc(Cl)cc1C(=O)N1CCCCCC1)c1ccc(Cl)cc1Cl 2836727 DFCSGTWEIARLQY-UHFFFAOYSA-N 425.743 5.915 0 50 IKAA COc1ccc(OC)c(-c2nc(NC(=O)c3ccc(Br)cc3)sc2C)c1 2982549 DLYFKHIEIKCHLU-UHFFFAOYSA-N 433.327 5.151 0 50 IKAA O=C(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)Oc1cc(Cl)c(Cl)cc1Cl 3080887 PWZYGWAQEWLCJF-UHFFFAOYSA-N 448.900 6.118 0 50 IKAA CCn1c(CN2CCC[C@@H](CCC(=O)NCc3ccccc3Cl)C2)nc2ccccc21 12302787 ZHGCMYFGUWVITK-IBGZPJMESA-N 439.003 5.018 0 50 IKAA O=C1C[C@@H](c2ccc(OCc3ccccc3Cl)cc2)c2c(c3ccccc3[nH]c2=O)O1 12375549 OKZHSXGZLQWTNH-IBGZPJMESA-N 431.875 5.202 0 50 IKAA Oc1ccc(-n2c(-c3ccccc3)cn3c(-c4ccccc4)c(-c4ccccc4)nc23)cc1 12376997 DWIJYCDCKNRYQC-UHFFFAOYSA-N 427.507 6.832 0 50 IKAA CC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2cccc(F)c2)n2c(nc3ccccc32)N1 12447073 NSSPQRJTHDCMBF-DEOSSOPVSA-N 426.495 5.720 0 50 IKAA Cc1ccc(C(=O)[C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN23)cc1 13616448 DBRDMRYRNIAUTP-ZJSXRUAMSA-N 437.326 6.054 0 50 IKAA CCCn1cc(CN(Cc2cccnc2)CC2CCN(Cc3ccccc3C)CC2)c(C)n1 55108721 FYMDJBDJSHJWJY-UHFFFAOYSA-N 445.655 5.219 0 50 IKAA COc1ccc2[nH]cc(C3CCN(C(=O)c4cc(C)c(OC(F)F)c(C)c4)CC3)c2c1 170623114 KTQXVLICVXYILU-UHFFFAOYSA-N 428.479 5.415 0 50 IKAA COc1ccc(OC)c([C@@H](C)NC(=O)CC23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)c1 222006075 LLVUGFIDXDJACL-GVWLRFCXSA-N 436.390 5.005 0 50 IKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CCC(C)C)[C@@H](c3cccc(O)c3)C2=C1O 409415543 OMNNRPLYVWSWNG-HSZRJFAPSA-N 429.520 5.243 0 50 IKAA C[C@@H]1C[C@@H](CNC(=O)NCCc2ccc(C3CCCCC3)cc2)CN1Cc1ccccc1 1875351575 AXYOLJRQTRDHFG-RDGATRHJSA-N 433.640 5.487 0 50 IKAA CCCCSc1nc2c(c(=O)n1CC1CCCCC1)C1(CCCC1)Cc1ccccc1-2 2060617 KGQSMAKJQOLUCY-UHFFFAOYSA-N 436.665 6.751 0 50 IKAA O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc2ccccc12 2576709 YQHVLHLQDDNYKX-AREMUKBSSA-N 437.495 5.894 0 50 IKAA CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)COc3ccccc3Cl)c2)cc1 2884319 IOSWMAROEWIHJS-UHFFFAOYSA-N 436.939 5.907 0 50 IKAA CC[C@H](C)NC(=O)COc1ccc2c(=O)c(Oc3ccccc3)c(C(F)(F)F)oc2c1C 2888874 DJCRMKXZWDLYPK-ZDUSSCGKSA-N 449.425 5.206 0 50 IKAA CCC(=O)N(CC[C@]1(c2ccccc2)CCOC(C)(C)C1)Cc1ccc(OC(C)C)cc1 4027882 DOVLLBJUFCRBLE-NDEPHWFRSA-N 437.624 6.130 0 50 IKAA biogenic CCCCC[C@@H](CCC)COC(=O)c1ccccc1C(=O)OC[C@H](CCC)CCCCC 4683288 MTYUOIVEVPTXFX-DNQXCXABSA-N 446.672 7.993 0 50 IKAA in-vitro Cc1ccccc1-n1c(/C=C/c2cc(Br)ccc2O)nc2ccccc2c1=O 9968899 IXGYSCRSDMBBKR-JLHYYAGUSA-N 433.305 5.333 0 50 IKAA Cn1c(COc2ccc(Cl)cc2)nnc1SCc1csc(-c2ccc(F)cc2)n1 19645455 ALOLVUMJGIRDRB-UHFFFAOYSA-N 446.960 5.602 0 50 IKAA Cc1ncc(-c2ccc(F)cc2)c([C@@H]2CCCN(Cc3coc4ccccc4c3=O)C2)n1 20777753 RKRAJSAPZFRKQG-LJQANCHMSA-N 429.495 5.077 0 50 IKAA O=C(Nc1ccnn1C1CCN(Cc2cccc3cccnc23)CC1)c1ccccc1Cl 67654882 ODCVCSGGEKRJDD-UHFFFAOYSA-N 445.954 5.174 0 50 IKAA Cc1cc(C)c2oc(C(=O)Nc3ccc(C)c(S(=O)(=O)N4CCCCC4)c3)c(C)c2c1 334162521 PEDXVXGSLYUZPL-UHFFFAOYSA-N 440.565 5.093 0 50 IKAA C[C@@]1(Cc2ccccc2C(F)(F)F)CCCN1C(=O)Nc1cccc(C(F)(F)F)c1 1875306056 RGIBOPCJHVWLMN-IBGZPJMESA-N 430.392 6.353 0 50 IKAA CCCCc1cc(=O)oc2cc(C)c3c(c12)O[C@H](c1cn(CC)c2ccccc12)CC3=O 2084329502 UZOFDZAYTSWGDX-QFIPXVFZSA-N 429.516 6.125 0 50 IKAA Cc1ccccc1NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1 796368 KHNCHEZVEPSUAY-UHFFFAOYSA-N 435.940 5.022 0 50 IKAA COc1ccc(CCC(=O)Nc2ccc(-c3noc(CCc4ccccc4)n3)cc2)cc1 1115471 DPXWLXDXOQKCML-UHFFFAOYSA-N 427.504 5.102 0 50 IKAA Nc1nc2n(n1)[C@@H](c1cccc(Br)c1)C[C@H](c1ccc(Cl)c(Cl)c1)N2 1119523 HPKPJPBDJXMRKN-HUUCEWRRSA-N 439.144 5.076 0 50 IKAA CN(c1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)cc1)S(=O)(=O)c1ccccc1 1194109 JBVXCTVKGWBMLW-UHFFFAOYSA-N 435.332 5.071 0 50 IKAA O=C(Nc1cc(-c2nc3ccccc3s2)c(Cl)cc1Cl)c1cc2ccccc2o1 2865874 YXCVJRNQHPKRIT-UHFFFAOYSA-N 439.323 7.269 0 50 IKAA O=C(Nc1ccc(I)cc1)[C@@H](Sc1ccccc1)c1ccccc1 2951521 ZRXCYHSUYYXGMI-IBGZPJMESA-N 445.325 5.763 0 50 IKAA COc1ccc2oc(=O)c(-c3csc(Nc4ccc(Br)cc4)n3)cc2c1 2956174 CURNNESEBVYKBB-UHFFFAOYSA-N 429.295 5.431 0 50 IKAA O=C(Nc1ccc2oc(-c3cccc(Cl)c3)nc2c1)c1ccccc1Br 2994563 COPYMZIKVVVLLA-UHFFFAOYSA-N 427.685 6.163 0 50 IKAA COc1ccc(C(=O)CCc2cc(OC)c(OC)c(OC)c2)cc1OCc1ccccc1 3132325 IORFLHVWYXUJEP-UHFFFAOYSA-N 436.504 5.116 0 50 IKAA COC(=O)c1c(NC(=O)CC23CC4CC(CC(C4)C2)C3)sc2c1CC[C@H](C(C)(C)C)C2 8454480 UTJLFODPBGFCPJ-IGLNGXFKSA-N 443.653 6.231 0 50 IKAA CC(=O)c1ccc(F)c(-c2cc(C)cc3c2O[C@@H](CNC(=O)c2sccc2Cl)C3)c1 12168036 OTMTXPXLKFTCNN-MRXNPFEDSA-N 443.927 5.452 0 50 IKAA O=C(Cc1cccc2ccccc12)N1CCC(n2c(-c3ccccn3)nc3ccccc32)CC1 12240927 PYFJZTDVCCWPEP-UHFFFAOYSA-N 446.554 5.658 0 50 IKAA CC1(C)C[C@@H](C(=O)N(Cc2cccc(OCCc3cccs3)c2)C2CCCC2)CCO1 14980792 CFQCVRBYLNMQDQ-NRFANRHFSA-N 441.637 5.846 0 50 IKAA Cc1cc(C)cc(-c2cnc3cc(Cl)c(-c4cccc(O)c4)cc3c2OCCCN)c1 43195768 GXGVWEMSSIKHOZ-UHFFFAOYSA-N 432.951 6.272 0 50 IKAA in-vitro COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@]3(C)/C=C(\C)O)cc1 102278072 YLSMCVTZUOBINC-LMULYTEMSA-N 429.314 5.179 0 50 IKAA CCCC[C@H](CC)C[Si](C[C@@H](CC)CCCC)(C[C@H](CC)CCCC)c1ccccc1 169818782 PBEVPYBJVHYCLP-YTCPBCGMSA-N 444.864 9.992 0 50 IKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H]([C@H](C)CCCC(C)C)[C@]4(C)CC[C@H]32)C1 245224521 XUGISPSHIFXEHZ-QHXOLDSSSA-N 428.701 7.960 0 50 IKAA biogenic,in-vitro COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2cccs2)cc1OC 245310105 HTAPSKIIIZCKDT-JTSKRJEESA-N 426.925 5.661 0 50 IKAA CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2C[C@@H]2C(=O)NCc2ccco2)cc1F 1775965227 OSKJJIHULLYCPQ-RTWAWAEBSA-N 445.494 5.090 0 50 IKAA CC(C)c1ccc([C@H](C)n2nc(-c3cccc(NC(C)(C)C)n3)nc2CCN(C)C)cc1 1875348597 WJYPIEUWFNSSOX-IBGZPJMESA-N 434.632 5.387 0 50 IKAA Cc1sc2ccccc2c1CCNCc1cnn(-c2ccc(Br)cc2)c1 2325862071 IEGHHWVYGPSPBE-UHFFFAOYSA-N 426.383 5.490 0 50 IKAA CCOC(=O)Cn1cccc1-c1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1 596743 ISCHOARKJADAKJ-UHFFFAOYSA-N 448.544 5.526 0 50 IKAA in-man COc1ccc(Cl)cc1N1C(=O)[C@H]2[C@H](C1=O)C1(C)c3ccccc3C2(C)c2ccccc21 1137457 VJJMCXZFWZIQHU-XWYWGPMTSA-N 443.930 5.093 0 50 IKAA Cc1cc(NC(=S)NC(=O)c2cccs2)ccc1NC(=O)c1cc2ccccc2o1 1165424 GNHGPRPZHDGJGG-UHFFFAOYSA-N 435.530 5.182 0 50 IKAA Cc1ccc(-n2c(SCC(=O)Nc3ccccc3C(C)C)nnc2-c2ccncc2)cc1 1474827 FXGCJIQDFLTQCC-UHFFFAOYSA-N 443.576 5.492 0 50 IKAA FC(F)(F)c1cccc(-c2noc(-c3cc(-c4ccccc4)c(C(F)(F)F)s3)n2)c1 2141876 OYMNPJXKQVTQTR-UHFFFAOYSA-N 440.368 7.170 0 50 IKAA in-vitro COc1ccc(-c2cc(-c3ccc(C)cc3)nc(Oc3ccc(-c4ccccc4)cc3)n2)cc1 2904332 GULJSAPOFAMOFW-UHFFFAOYSA-N 444.534 7.587 0 50 IKAA CCc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4cccc(Cl)c4)c3)nc2c1 2982533 HCZDQWBCJJMFLY-UHFFFAOYSA-N 449.963 6.146 0 50 IKAA CC(C)c1ccc(NC(=O)[C@H](c2ccccc2)N(C)C(=O)Cc2c[nH]c3ccccc23)cc1 3615495 PQAYCXMQTUEDRD-MHZLTWQESA-N 439.559 5.672 0 50 IKAA in-vitro COc1ccc(NC(=O)CC[C@@H]2CCCN(Cc3nc(C(C)C)cs3)C2)cc1Cl 11753850 HEEHSYGBBMQSBC-INIZCTEOSA-N 436.021 5.559 0 50 IKAA COc1ccc(C(=O)N2CCCC2)c(OC2CCN(C[C@H](C)CCC=C(C)C)CC2)c1 11879247 JNSQJMZSQBLVTR-OAQYLSRUSA-N 428.617 5.157 0 50 IKAA Cc1ccc(-c2n[nH]c(S[C@@H](CC(=O)NCc3ccccc3)c3ccccc3)n2)cc1 12176551 JODFCOMYUXBTIZ-QFIPXVFZSA-N 428.561 5.320 0 50 IKAA O=C(NC12CC3CC(CC(C3)C1)C2)c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12 13958947 UKIBBFLNDUEJEV-UHFFFAOYSA-N 446.498 5.175 0 50 IKAA CN(Cc1ccc(OCC[C@H]2CCCCN2C(=O)c2cccnc2)cc1)Cc1cccs1 14993396 HTTSLYOTUZRYJU-HSZRJFAPSA-N 449.620 5.239 0 50 IKAA COc1cc2c(-c3ccccc3)c(C)oc2cc1CN1CCc2cc(OC)c(OC)cc2C1 16676398 JWUKDFBNRFSUKU-UHFFFAOYSA-N 443.543 5.992 0 50 IKAA COC(=O)c1c(NC(=O)[C@H]2CC(C)=C(C)C[C@@H]2C(=O)O)sc(C)c1-c1ccc(C)cc1 19634451 LISNNXXTTZBZGY-ROUUACIJSA-N 441.549 5.204 0 50 IKAA Cc1cccc(C)c1NC(=O)N1CCC[C@@H](C(=O)c2ccc(-c3ccccc3)c(F)c2)C1 20536296 YCZOTNUNNHVDSZ-JOCHJYFZSA-N 430.523 6.236 0 50 IKAA Clc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2cccc(Br)c2)cc1 22342426 QGELBIXOJGRLAN-RBBKRZOGSA-N 439.740 6.345 0 50 IKAA FC(F)(F)c1cccc(-c2cc(-c3ccc(Br)cc3)[n+]3n2CCCCC3)c1 25576002 PGDHUSVXQPGDBF-UHFFFAOYSA-N 436.295 6.075 0 50 IKAA COc1cc(Nc2nc3c(s2)CCC[C@@H]3c2ccc(F)cc2)ccc1-n1cnc(C)c1 95641920 UCGDOBMXNQTSSO-LJQANCHMSA-N 434.540 5.997 0 50 IKAA Cc1ccc(C(=O)Nc2nc(C34C[C@H]5C[C@@H](CC(c6ccc(C)cc6)(C5)C3)C4)cs2)cc1 100497269 KYZNXPYYTJORFF-QHSPCKSISA-N 442.628 6.802 0 50 IKAA O=C(c1ccc(CSc2nnc[nH]2)cc1)N1CCC[C@@H](Cc2csc3ccccc23)C1 170597365 IRYRRPXMRISDIV-SFHVURJKSA-N 448.617 5.407 0 50 IKAA O=C(Nc1cc(Cl)ccc1Cl)N1[C@H](c2nc3ccccc3[nH]2)C[C@@H]2CCCC[C@H]21 252507075 XJAUPAVSHOPCHG-SVIJTADQSA-N 429.351 6.407 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](C1)C[C@@H](O)[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@@H]2[C@H](C)CCCC(C)C 257356768 KDJPNDQOTCHXMI-GBMCJVJKSA-N 446.716 7.010 0 50 IKAA CCCCN1C(=O)CC[C@@H](c2nc(-c3ccc(F)c(F)c3)no2)[C@H]1c1ccc(OC)cc1 495245419 BYRCTVRVHCBYML-XMSQKQJNSA-N 441.478 5.271 0 50 IKAA COc1ccc(Cl)cc1NC(=O)Nc1ccc(Br)c(Br)c1 641841 KDIFGZDOFPLAPW-UHFFFAOYSA-N 434.515 5.518 0 50 IKAA O=C(NCc1cccs1)c1nn2c(c1Cl)N[C@H](c1ccccc1)C[C@H]2C(F)(F)F 865692 RYUKZPBMUUHLPI-KBPBESRZSA-N 440.878 5.188 0 50 IKAA Cc1c(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)oc2ccc(Cl)cc12 1051683 WJLQUJRIDAEAFR-UHFFFAOYSA-N 446.956 5.212 0 50 IKAA O=C(C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1cccc(C(F)(F)F)c1 1218364 ZUVNDOKYYWKKOC-AWEZNQCLSA-N 434.361 5.166 0 50 IKAA O=C(Oc1ccc2c(=O)c(Oc3ccc4ccccc4c3)coc2c1)c1ccc(F)cc1 1772415 LQNZNNFZLGVVNQ-UHFFFAOYSA-N 426.399 6.097 0 50 IKAA CCOC(=O)c1c(NC(=O)CSc2nc3ccccc3s2)sc2c1CCCC2 1782991 NRCQAQYJACWZNH-UHFFFAOYSA-N 432.592 5.144 0 50 IKAA O=C(CCCOc1ccc(Cl)cc1Cl)Nc1ccccc1C(=O)Nc1ccccc1 2132476 GCGQMYUZXHLQQR-UHFFFAOYSA-N 443.330 6.043 0 50 IKAA COc1ccc(NC(=O)CSc2ccc(NC(=S)Nc3ccc(F)cc3)cc2)cc1 2544805 REIDQYYCAMYGDE-UHFFFAOYSA-N 441.553 5.374 0 50 IKAA O=c1c2ccccc2nc(SCc2ccc(F)cc2Cl)n1CCn1cc(Cl)cn1 2733620 FPJQWIGNEIDIRJ-UHFFFAOYSA-N 449.338 5.031 0 50 IKAA C[C@@H](Oc1ccccc1)C(=O)Nc1scc(-c2ccc(Cl)cc2Cl)c1C(N)=O 2768821 VCKJSDZZVXDRQT-LLVKDONJSA-N 435.332 5.227 0 50 IKAA Cc1c(NC(=O)c2cc(-c3cccs3)nc3ccccc23)c(=O)n(-c2ccccc2)n1C 2773349 RKIPRXRAIRECJI-UHFFFAOYSA-N 440.528 5.013 0 50 IKAA O=C(Nc1ccccc1Sc1ccccc1)c1cnn2c(C(F)F)cc(C3CC3)nc12 2780725 CMJJYBZYALRDPK-UHFFFAOYSA-N 436.487 5.948 0 50 IKAA CSc1ccccc1NC(=O)[C@@H](C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 2840580 YBNSCBSPZJSWNZ-CYBMUJFWSA-N 449.523 6.004 0 50 IKAA COc1ccc(NC(=O)c2c(C)c(-c3ccc(Cl)cc3Cl)nc3ccccc23)cc1 2922086 YYBNCVPUCBDXRF-UHFFFAOYSA-N 437.326 6.778 0 50 IKAA COc1ccc(-c2cc(=O)oc3cc(OC(=O)c4ccc(Cl)cc4Cl)ccc23)cc1 2960552 JYRJQHWFUKVBRU-UHFFFAOYSA-N 441.266 5.995 0 50 IKAA biogenic O=C(O)c1ccccc1-[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1 15770216 BXFPIDKBHIVJQJ-UHFFFAOYSA-O 428.511 6.663 0 50 IKAA O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)C1CCN(Cc2ccc(F)cc2)CC1 20451573 WQBFWEBRSQQZLV-UHFFFAOYSA-N 428.511 5.220 0 50 IKAA CCCC[Sn](CCCC)(CCCC)c1cncc(C(OC)OC)c1 169822313 MHWGZJUKTHFYKG-UHFFFAOYSA-N 442.232 5.429 0 50 IKAA Cc1nn2cc(S(=O)(=O)Nc3cccc([C@@H]4CCCC(C)(C)C4)c3)cnc2c1Cl 1875335690 CQWLLDNXJIOUAA-MRXNPFEDSA-N 432.977 5.176 0 50 IKAA COc1ccc([C@H]2C3=C(N=C4NC=NN42)c2cc(Cl)ccc2O[C@H]3c2ccccc2)cc1 633785 GALHNWJWOBFTGP-ZEQRLZLVSA-N 442.906 5.153 0 50 IKAA O=C1NC2=Nc3ccccc3NC(c3ccccc3)=C2[C@@H](c2ccc(OC(F)F)cc2)N1 1213484 IANTYBHTOJEEMM-OAQYLSRUSA-N 432.430 5.209 0 50 IKAA O=C(C(=Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)N1CCCCC1)N1CCCCC1 2792990 RUIWLRRKIIFKPC-UHFFFAOYSA-N 426.944 5.008 0 50 IKAA CCCCC(=O)Nc1ccc(NC(=O)c2ccc(OCc3ccccc3)cc2)cc1OC 2838515 MQUVUGXFHHWKCT-UHFFFAOYSA-N 432.520 5.655 0 50 IKAA CC(C)(C)c1cc(-n2c(-c3cccnc3)nc3cc(Cl)ccc32)cc(C(C)(C)C)c1O 2964454 GFCIUQQJLUECCD-UHFFFAOYSA-N 433.983 7.042 0 50 IKAA Cc1nc2cc(NC(=O)[C@H]3CC34CCN(Cc3ccc(O)c(Cl)c3)CC4)ccc2s1 11782732 KDSKKFPBFBSYSI-QGZVFWFLSA-N 441.984 5.205 0 50 IKAA Cc1ccc(C(=O)N(Cc2cccnc2)CC2CCN(Cc3ccccc3C)CC2)cc1 12315218 GLHRZXSNRXHRCU-UHFFFAOYSA-N 427.592 5.253 0 50 IKAA O=C(Nc1cccc(F)c1)[C@H]1CC12CCN(C(=O)C1(c3ccc(Cl)cc3)CCC1)CC2 14968319 CRQZROAPCVLLQD-OAQYLSRUSA-N 440.946 5.168 0 50 IKAA CC(C)=CCC[C@H](C)CN1CCC(n2nccc2NC(=O)c2ccccc2Cl)CC1 14975115 CVEJESBCASOLGW-IBGZPJMESA-N 429.008 5.808 0 50 IKAA COc1ccc(OC)c(COc2ccc(CN(C(=O)c3ccc(F)cc3)C3CC3)cc2)c1 14990049 ZFDGSYVDVPZVTE-UHFFFAOYSA-N 435.495 5.227 0 50 IKAA Cc1ccc(C(=O)N(Cc2cccc(OCCc3ccsc3)c2)C[C@H]2CCCO2)cc1 14998906 SUJINDONZDTAOF-RUZDIDTESA-N 435.589 5.499 0 50 IKAA CCc1c(C)sc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)c1C(=O)Nc1cccc(Cl)c1 19645453 LLVBRURBXHIBMA-DLBZAZTESA-N 446.956 5.130 0 50 IKAA COc1ccc(OC)c([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(F)cc4)=NN32)c1 25582546 WBHGVAHFPLCIMJ-ZJSXRUAMSA-N 438.886 5.739 0 50 IKAA CN(C(=O)NCc1coc(-c2cccs2)n1)c1ccc(Br)cc1Cl 225516146 XMPUOGVEQRNRPP-UHFFFAOYSA-N 426.723 5.165 0 50 IKAA CC(=O)O[C@@H]1CC[C@]2(C)C(=C(C)C[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]3CC[C@]2(OC(C)=O)C(C)=O)C1 257358017 RHCMLATVDLNRMC-BTBQJMLMSA-N 430.585 5.162 0 50 IKAA Cc1cc(N[C@H](C[C@H]2CCCN(C(=O)[C@@H](C)CC3CCCCC3)C2)C2CCCC2)ncn1 1875337255 UYIAFBPZPGTYJM-QUURXOELSA-N 440.676 5.991 0 50 IKAA O=C(c1ccc(SCc2cccnc2)cc1)N1CCC(Oc2ccc(Cl)cc2)CC1 2325822896 VIWDROASGFJWER-UHFFFAOYSA-N 438.980 5.711 0 50 IKAA O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)C(c1ccccc1)c1ccccc1 670904 QFKDDSISYORQNV-UHFFFAOYSA-N 448.588 5.022 0 50 IKAA C[C@@H](NC(=O)c1ccccc1NC(=O)CSCc1ccccc1Cl)c1ccccc1 1119084 VDGSOBZQGXOUGQ-QGZVFWFLSA-N 438.980 5.703 0 50 IKAA O=C1N/C(=C/c2ccc(OCc3ccccc3Cl)cc2)C(=O)N1Cc1ccc(F)cc1 1164040 CSWYOWVRJXKMKG-LPYMAVHISA-N 436.870 5.151 0 50 IKAA Cc1ccc(C(=O)COC(=O)c2cc(-c3ccc(Cl)cc3)nc3c(C)cccc23)cc1 2079515 DOWAWLKWJFJXFL-UHFFFAOYSA-N 429.903 6.212 0 50 IKAA Cc1ccccc1-c1cc(C(=O)Nc2c(F)c(F)c(F)c(F)c2F)c2ccccc2n1 2082062 QOCNJNLPHJUOGK-UHFFFAOYSA-N 428.360 6.158 0 50 IKAA CC(=O)N(CC[C@H](Cc1ccccc1)c1ccc2c(c1)OCO2)Cc1ccc(Cl)cc1 2295643 CRJNHEWSGJAMEN-HSZRJFAPSA-N 435.951 5.834 0 50 IKAA O=c1c2cnn(-c3ccccc3)c2nc(Cc2ccccc2)n1-c1cccc2ccccc12 2904726 RQQSASIPADFBJB-UHFFFAOYSA-N 428.495 5.315 0 50 IKAA CCc1ccc2oc(-c3cccc(NC(=O)c4sc5ccccc5c4Cl)c3)nc2c1 2970652 WZBGTCSPJFLMKR-UHFFFAOYSA-N 432.932 7.178 0 50 IKAA C[C@H]1CCCCN1C(=O)c1c(NC(=O)c2ccccc2)sc2c1CC[C@H](C(C)(C)C)C2 2983983 VWPLYPGVDGYTKY-HKUYNNGSSA-N 438.637 6.166 0 50 IKAA CCOc1cc(/C=C2\N=C(c3ccccc3)OC2=O)ccc1OCCOc1ccccc1C 2986918 BIDOJZRDHVJANU-XLNRJJMWSA-N 443.499 5.196 0 50 IKAA Cc1cc2nc3s/c(=C/c4cn(Cc5ccccc5)c5ccccc45)c(=O)n3c2cc1C 6430541 BUAQWNLWPANXOM-AFUMVMLFSA-N 435.552 5.077 0 50 IKAA Cc1cc(N[C@@H](c2nnc(-c3ccccc3)o2)c2ccccc2F)ccc1Br 8594514 NEWCCLJHUOWNOG-HXUWFJFHSA-N 438.300 6.148 0 50 IKAA COCc1ccc(C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2c2ccc(OC)c(C)c2C)o1 12192885 NKFSAXQOYFHMDL-SANMLTNESA-N 444.531 5.321 0 50 IKAA CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN([C@@H](C)Cc2ccc(C)cn2)CC1 12308604 ROBSAKDCDWWCDU-IBGZPJMESA-N 448.529 5.228 0 50 IKAA O=C(Nc1ccccc1)c1c(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)sc2c1CCCCC2 19632222 CFDRLVBVNYLYSL-IAGOWNOFSA-N 440.565 5.099 0 50 IKAA O=C1CC[C@@H]2CN(Cc3ccc(-c4ccccc4Cl)o3)CC[C@@H]2N1Cc1cccnc1 19745641 NBPGRVRADBPUBO-XXBNENTESA-N 435.955 5.008 0 50 IKAA Clc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccccc4Cl)=NN23)c(Cl)c1 25583680 HRVYJLLIFZNVGP-IRLDBZIGSA-N 429.734 6.889 0 50 IKAA C/C(=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)CO 34192003 QWFPQDGDUOGOJF-SPFFTVLFSA-N 438.696 7.436 0 50 IKAA endogenous Clc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2cccc(Br)c2)cc1 39707536 QGELBIXOJGRLAN-UNMCSNQZSA-N 439.740 6.345 0 50 IKAA Cc1ccc([C@@H](C)N(Cc2csc(CS(C)(=O)=O)n2)c2cc(C)ccc2F)cc1 170607307 SHKTUZWDPSVWDX-QGZVFWFLSA-N 432.586 5.211 0 50 IKAA C[C@@H]1CC[C@@H]2[C@H](C)[C@@H]3[C@@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C)OCN2C1 1857624565 GRMUAQMHJKQVFL-JCQNEXNBSA-N 427.673 5.629 0 50 IKAA C[C@@H](NC(=O)[C@@H]1CCCCC12CCC2)c1ccc(Br)cc1Br 2325829901 VUTHFARDMUSSDA-DOMZBBRYSA-N 429.196 5.749 0 50 IKAA COc1ccc(-c2nc3cc(NC(=O)c4cccc(F)c4)ccc3o2)cc1Br 665276 RUKZDRXVGDXNAE-UHFFFAOYSA-N 441.256 5.657 0 50 IKAA Cc1ccc(-c2csc3ncn(CC(=O)Nc4cc(Cl)ccc4Cl)c(=O)c23)cc1 957826 OQSWLYIAYMDMNW-UHFFFAOYSA-N 444.343 5.379 0 50 IKAA COc1ccc(Cl)cc1C(=O)Nc1cccc(NC(=O)c2cc(Cl)ccc2OC)c1 1114446 OPTMJQLWNYNYDB-UHFFFAOYSA-N 445.302 5.515 0 50 IKAA O=C1c2cccc(Oc3ccc(Cl)cc3)c2C(=O)N1c1ccc(Cc2ccncc2)cc1 1167454 GPWWDXMFNSBPMC-UHFFFAOYSA-N 440.886 5.919 0 50 IKAA Brc1cc(Br)c2nc(-c3ccc(N4CCOCC4)cc3)ccc2c1 1384438 NRIHKGYGPOOPDH-UHFFFAOYSA-N 448.158 5.263 0 50 IKAA COc1ccc(-c2oc(=O)n(CCc3ccc(Cl)cc3)c2-c2ccc(OC)cc2)cc1 1427302 WVIOPNLRCBRYHC-UHFFFAOYSA-N 435.907 5.689 0 50 IKAA Cc1cccc(-n2c(Cc3ccccc3)nnc2SCC(=O)c2ccc(Cl)cc2)c1 2837848 IXNHCCNRFUVNHR-UHFFFAOYSA-N 433.964 5.795 0 50 IKAA COc1cc2c(-c3ccc(N(C)C)cc3)nc3c(c(C)nn3-c3ccccc3)c2cc1OC 2873437 RIKICSUXORQPMH-UHFFFAOYSA-N 438.531 5.632 0 50 IKAA CCSc1nnc2c(n1)O[C@@H](c1ccc(-c3ccc(Cl)cc3)o1)Nc1ccccc1-2 2906099 IXAVUQGGHKZXEC-FQEVSTJZSA-N 436.924 6.067 0 50 IKAA CCCCOc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccnc4)nc3c2)c1 2984941 XLFSEEZIFVHZMU-UHFFFAOYSA-N 446.532 5.196 0 50 IKAA Cc1ccccc1-c1cc2c(c(O[C@@H]3CCOC3)c1)OCCN(Cc1ccccc1Cl)C2 14889417 JSFYSDGSWMZTQC-HSZRJFAPSA-N 449.978 5.878 0 50 IKAA CSc1ccc(CN2CCC(n3nccc3NC(=O)c3ccccc3Cl)CC2)cc1 14953961 SBANDZQTIFVEEC-UHFFFAOYSA-N 441.000 5.348 0 50 IKAA C[C@@H](CCC(=O)Nc1ccc(Cl)cc1Cl)CC(=O)Nc1ccc(Cl)cc1Cl 22339512 DPUXJIYWJJPISL-NSHDSACASA-N 448.177 6.684 0 50 IKAA CCOC(=O)c1cc(NCc2cc(F)ccc2Oc2ccc(F)c(Cl)c2)nc(C)n1 1776004212 IBMAXHNDIXNVDN-UHFFFAOYSA-N 433.842 5.298 0 50 IKAA O=C(NC[C@@H](c1ccccc1Cl)c1c[nH]c2ccccc12)c1ccc(Cl)cc1Cl 1857798816 BWYRMCBTVWAQND-SFHVURJKSA-N 443.761 6.690 0 50 IKAA Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(Br)c(C)c3C)o2)c1 687458 MHVKGQQZLHEFSX-UHFFFAOYSA-N 432.343 5.155 0 50 IKAA O=C1CS[C@H](c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)N1Cc1ccccc1 756537 UGRPKUFZHQKDCT-RUZDIDTESA-N 429.520 5.453 0 50 IKAA CCOc1cc(NC(=O)c2cccc(Cn3nc(C)c(Cl)c3C)c2)ccc1OC(F)F 1069228 MVQWJZUIZWGLDL-UHFFFAOYSA-N 449.885 5.454 0 50 IKAA O=C(NC(=S)Nc1cc(-c2nc3ncccc3o2)ccc1Cl)c1ccc(Cl)cc1 1408535 VMMSKPRELNHFOY-UHFFFAOYSA-N 443.315 5.323 0 50 IKAA O=C(CSc1nc2c(n1C(=O)c1ccccc1)CCCC2)c1ccccc1OC(F)F 2597826 WKFRBMAMUCJTRF-UHFFFAOYSA-N 442.487 5.027 0 50 IKAA Cc1c(C(=O)NCc2ccc(Cl)cc2Cl)c(-c2ccccc2)nn1-c1ccccc1 2757145 HBGQPSJLVILVDS-UHFFFAOYSA-N 436.342 6.085 0 50 IKAA O=C(COc1ccc(Br)cc1)Nc1ccc(-c2nc3ccccc3s2)cc1 2906217 ZYVRCHCLZFWGHI-UHFFFAOYSA-N 439.334 5.743 0 50 IKAA COc1cccc(-c2ccc(NC(=O)[C@H]3CCCN(Cc4cc(C(C)C)[nH]n4)C3)cc2)c1 11664566 ZYGZIPWXWYBMPX-NRFANRHFSA-N 432.568 5.059 0 50 IKAA O=C(/C=C/c1cccs1)NCCOc1ccc(CN2CCCC[C@H]2c2cccnc2)cc1 11909265 KLIYXVZGIPOMHB-SDQWYYNMSA-N 447.604 5.079 0 50 IKAA O=C(CCc1cn2ccccc2n1)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccccc1F 12439057 PGCHYJNFSGYOLI-HHHXNRCGSA-N 438.506 5.062 0 50 IKAA COc1ccccc1NC(=O)Nc1ccnn1C1CCN(C[C@@H](C)CCC=C(C)C)CC1 12575837 CVNPSRVTZLFGPL-FQEVSTJZSA-N 439.604 5.555 0 50 IKAA COc1ccc(CCC(=O)Nc2ccc(-c3noc(/C=C/c4ccccc4)n3)cc2)cc1 16319670 DTBBYQOWPCLNFI-VCHYOVAHSA-N 425.488 5.487 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CCC3=C4CC[C@H]([C@H](C)CC[C@@H](C)C(C)C)[C@]4(C)CC[C@H]32)C1 39942565 LALAQRGFSWBMHR-FCLOFARNSA-N 442.728 8.350 0 50 IKAA COc1cccc(OCc2cc(CNC(=O)[C@H](C)c3cccc4ccccc34)ccc2F)c1 1875359325 ANRGZOGLAXDWSO-LJQANCHMSA-N 443.518 5.986 0 50 IKAA CC(=O)c1ccc(N2CCN(C(=O)c3cc(-c4cccc(C)c4)nc4ccccc34)CC2)cc1 650766 LCSUHRVLLIAXRW-UHFFFAOYSA-N 449.554 5.375 0 50 IKAA CC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=O)COc3ccccc3Cl)cc2)cc1 997100 BZZLLRMIGJVOMY-UHFFFAOYSA-N 436.939 5.907 0 50 IKAA CCOc1ccc(C(=O)NC(=S)Nc2c(C)cc(Br)cc2C)cc1Cl 1174304 ITQWRVFLEPGISS-UHFFFAOYSA-N 441.778 5.245 0 50 IKAA COc1cc(/C=C/C(=O)Nc2ccc(Br)cc2)ccc1OCc1ccccc1 1776770 ZBMOSRCUKLJFGX-RIYZIHGNSA-N 438.321 5.689 0 50 IKAA Cc1ccc(NC(=O)C(Nc2ccc(C)c(C)c2)(c2ccccc2)c2ccccc2)cc1C 2068506 FSQUGNCJNOIPCR-UHFFFAOYSA-N 434.583 6.915 0 50 IKAA CCOc1ccc(C(=O)Nc2cc(-c3nc4cc(C)ccc4o3)ccc2Cl)cc1Cl 9993499 VEZVWFAFLZTRKM-UHFFFAOYSA-N 441.314 6.761 0 50 IKAA CCn1cc(CN2CCC[C@@H](C(=O)Nc3cccc(-c4cc5ccccc5[nH]4)c3)C2)c(C)n1 12072992 RTFURTSIKJGZHS-JOCHJYFZSA-N 441.579 5.210 0 50 IKAA COc1ccc(-c2ccccc2NC(=O)[C@H]2CCCN(Cc3ccc(F)c(OC)c3)C2)cc1 12747732 IKCBHHRRFCLVAC-NRFANRHFSA-N 448.538 5.361 0 50 IKAA Cc1ccc(CN2CCC[C@@H](c3nc(-c4ccncc4)ncc3-c3ccccc3C)C2)s1 14998581 CSHUFAPXFNMMKU-JOCHJYFZSA-N 440.616 6.264 0 50 IKAA Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CN1CCC([C@@H](O)c2ccccn2)CC1 67713484 ZBSRDJGFKQRABY-HHHXNRCGSA-N 439.559 5.658 0 50 IKAA CCCC[Sn](CCCC)(CCCC)C1=C[C@H](OC)[C@@H](OC)[C@H](C)O1 169837931 WBRCDPHUACCZLD-QGRWTJCRSA-N 447.248 5.707 0 50 IKAA c1ccc(-c2ccc(C3=NN4[C@H](c5ccc6c(c5)OCO6)Oc5ccccc5[C@H]4C3)cc2)cc1 230190302 MIPVESRQRJKQNG-IRPSRAIASA-N 446.506 6.325 0 50 IKAA C1=C[C@@H]2[C@H]3[C@H]4[C@@H]5[C@@H](C[C@@H](Sc6ccccc6)[C@H]52)[C@H]2C[C@H](Sc5ccccc5)[C@H]([C@H]13)[C@@H]42 257356893 KYDKKYBHLBUISE-LPWAMCBZSA-N 428.666 6.888 0 50 IKAA COc1ccc([C@H]2CC(=O)Nc3cccc4c3c2cn4Cc2cccc(F)c2)c(OC)c1 409415635 UWBLUBHBHNDNOH-HXUWFJFHSA-N 430.479 5.320 0 50 IKAA O=C(O)[C@H]1CS[C@@H](Cc2ccccc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 725240936 MORYAHKMXRYBJN-RPWUZVMVSA-N 445.540 5.006 0 50 IKAA CO[C@@H]1C=C2CC[C@@H]3[C@H](CC[C@]4(C)[C@H]3CC[C@@]4(O)CSc3nccn3C)[C@@]2(C)CC1 2080828000 BNOQCYMVNKKTQV-KRZUVPETSA-N 430.658 5.221 0 50 IKAA Cc1ccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2ccccc2Cl)cc1 638175 DWPXVRNTXHVQOB-BJKOFHAPSA-N 426.907 5.453 0 50 IKAA CCOC(=O)[C@@H](CC)Oc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1 942775 ASSZKVAPTYGQRR-MRXNPFEDSA-N 447.281 5.068 0 50 IKAA COc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3C)nnc2-c2ccccc2)cc1 976963 BARHRRZAFOIBGC-UHFFFAOYSA-N 444.560 5.291 0 50 IKAA O=C(C[C@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Cl)cc21)c1ccc(F)cc1 1070955 JZRBPSHCDRZONZ-HSZRJFAPSA-N 444.289 5.140 0 50 IKAA C[C@H]1CCc2c(sc(NC(=O)c3cccnc3)c2C(=O)Nc2cccc(Cl)c2)C1 1186938 HPWQIGUKXISSPP-ZDUSSCGKSA-N 425.941 5.426 0 50 IKAA Fc1cccc(CSc2nnc(-c3ccncc3)n2-c2ccc(Br)cc2)c1 1245851 PJCKZDHZMAYPNT-UHFFFAOYSA-N 441.329 5.523 0 50 IKAA Cc1c(NC(=O)c2cc(Cl)ccc2Cl)cccc1-c1nc2cc(Cl)ccc2o1 2304279 HQACJAFEUDUEJI-UHFFFAOYSA-N 431.706 7.016 0 50 IKAA CCN(CC)c1ccc(NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)c(C)c1 2851619 WOILIQLZDRPSMB-UHFFFAOYSA-N 447.604 5.547 0 50 IKAA CCCOc1cccc(C(=O)NC(=S)Nc2nc(-c3ccc4ccccc4c3)cs2)c1 2999728 KEKADKFJQPSPNV-UHFFFAOYSA-N 447.585 5.879 0 50 IKAA Cc1ccc(C)c(Nc2nc(Nc3ccc(Cl)c(Cl)c3)nc(N3CCOCC3)n2)c1 3878511 IYQADLRAOUAKNL-UHFFFAOYSA-N 445.354 5.119 0 50 IKAA O=C(CCc1cccnc1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1c(F)cccc1Cl 12441025 QJSPQUSDOAVMSD-VWLOTQADSA-N 433.914 5.462 0 50 IKAA Cc1oc(-c2cccs2)nc1CN(C)C[C@H]1CCCN(CCc2ccc(F)cc2)C1 12471587 KFOVMCQZWDFKPG-HXUWFJFHSA-N 427.589 5.237 0 50 IKAA COc1cc2c(cc1NC(=O)C13C[C@@H]4C[C@H](C1)CC(n1cncn1)(C4)C3)oc1ccccc12 12649395 HSHMIFYXZMMBDE-PISAZTPISA-N 442.519 5.120 0 50 IKAA O=C(c1ccc(Br)cc1)[C@H]1Oc2ccccc2[C@H]2CC(c3cccs3)=NN12 13616571 YYJXUZHHFIPZEH-DYESRHJHSA-N 439.334 5.263 0 50 IKAA CSc1ccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2ccc(F)cc2)cc1 16393408 QRGFHTNEJLCPLI-QHCPKHFHSA-N 445.515 6.021 0 50 IKAA CCn1ncc(-c2cc(C(F)(F)F)c3c(C)nn(Cc4ccccc4Cl)c3n2)c1C 20605257 WRDKTPAOAOPLED-UHFFFAOYSA-N 433.865 5.652 0 50 IKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(C)cc2)cc1OC 25579319 KTJAFMQHTUOKDH-PXDATVDWSA-N 434.923 5.908 0 50 IKAA CC(C)CC(C)(C)CCOB(OCCC(C)(C)CC(C)C)OCCC(C)(C)CC(C)C 169810120 ZQWBWZGRIPQYQV-UHFFFAOYSA-N 440.562 8.408 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@@]2(C)[C@H](C(=O)Nc4ccccc4)CC[C@]32C)C1 257347869 XMWPQZREYSBONJ-FFASHKPPSA-N 449.635 6.526 0 50 IKAA CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@@H](CC[C@@H]4[C@H](C)/C=C/CC(C)C)C3=CC[C@@]2(O)C1 257349155 LXONHUHTKUAOAE-UGYOXSKBSA-N 440.668 6.771 0 50 IKAA COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C 257358925 XHQVLSIVZIPGLE-VBENDROZSA-N 446.628 5.345 0 50 IKAA O=C(Nc1nc(-c2ccc(F)c(F)c2)cs1)c1ccc(Cl)c(Br)c1 325753943 CWWOYOHYSBKIGO-UHFFFAOYSA-N 429.673 5.757 0 50 IKAA CCOc1cccc(C(=O)Nc2cc(-c3nc4cc(C(C)C)ccc4o3)ccc2OC)c1 1062701 GXACSZVFSNVAMZ-UHFFFAOYSA-N 430.504 6.278 0 50 IKAA COc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(C)cc4Cl)cc3n2)cc1Cl 1094701 ULRNEZZNZIYBIO-UHFFFAOYSA-N 441.318 5.605 0 50 IKAA CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1ccc(Cl)cc1Cl 1128827 UYQPIWCKACZQAF-UHFFFAOYSA-N 437.352 5.011 0 50 IKAA COc1ccc(/C=C/C(=O)Nc2ccc(NC(=O)c3cc4ccccc4o3)c(OC)c2)cc1 1198358 BHIKBBWCOXITIA-NTEUORMPSA-N 442.471 5.354 0 50 IKAA C[C@@H](NC(=O)c1ccccc1NC(=O)CCSc1ccc(Cl)cc1)c1ccccc1 2093751 BJZKODHXBSHDKP-QGZVFWFLSA-N 438.980 5.952 0 50 IKAA O=C(NC(=S)Nc1ccccc1N1CCCCC1)C(c1ccccc1)c1ccccc1 2229156 ZEWYXWYZQBEPCL-UHFFFAOYSA-N 429.589 5.322 0 50 IKAA Cc1c(NC(=S)NC(=O)c2ccc(Cl)cc2)cccc1-c1nc2ccccc2s1 2259704 MJHHBUZTZWKYFA-UHFFFAOYSA-N 437.977 6.052 0 50 IKAA COc1ccc(-c2cc(C(=O)Nc3ccc(C)cc3Br)c3ccccc3n2)cc1 2745158 UULFHRAJCMUDSX-UHFFFAOYSA-N 447.332 6.234 0 50 IKAA Cc1cccc(NCc2ccc(OCC(=O)Nc3ccccc3)c(Br)c2)c1 2851422 DKWGHYAIEVREPZ-UHFFFAOYSA-N 425.326 5.387 0 50 IKAA Cc1ccc(-c2csc3nnc(SCC(=O)c4ccc(Cl)c(Cl)c4)n23)cc1 2859566 YUJIRHVKSWYQSK-UHFFFAOYSA-N 434.373 6.048 0 50 IKAA CCc1nn(-c2ccccc2)c2nc(-c3ccccc3OC)c3cc(OC)c(OC)cc3c12 2878780 BXIMWRZOVPPBPO-UHFFFAOYSA-N 439.515 5.829 0 50 IKAA Cc1ccc(SCc2ccc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2)cc1 2879331 XJAOKYVNXHRYBN-UHFFFAOYSA-N 443.572 5.337 0 50 IKAA COc1ccc(-c2csc(NC(=O)COc3cc(C)c(Cl)c(C)c3)n2)cc1OC 2890975 NZJOPEAJSQZEDS-UHFFFAOYSA-N 432.929 5.115 0 50 IKAA Cc1cc(C)c2oc(-c3ccc(C)c(NC(=O)c4ccccc4Br)c3)nc2c1 2976102 XVTZNCSZNDILFW-UHFFFAOYSA-N 435.321 6.435 0 50 IKAA O=C(c1ccccc1)[C@H]1Oc2ccccc2[C@H]2CC(c3ccc(Br)cc3)=NN12 19893567 DFWBJUZUJMINIE-NFBKMPQASA-N 433.305 5.202 0 50 IKAA Cc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@H]3c2ccc(Cl)cc2)cc1 36352182 WBNUNZYJBJRCDJ-GMAHTHKFSA-N 443.761 7.198 0 50 IKAA Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3ON2c2ccccc2)c(C)c1 137609867 UNPWUJZCWFCHDA-YTFSRNRJSA-N 432.907 5.008 0 50 IKAA CC(C)CC1(C(=O)N2CCC[C@@H]([C@H]3CCN(c4nccc(C(C)(C)C)n4)C3)C2)CCCC1 1875337770 FLTHQUMCNMEMJX-YADHBBJMSA-N 440.676 5.446 0 50 IKAA Cc1ccc([C@H]2Nc3ccccc3-c3nnc(SCc4ccc(Cl)cc4)nc3O2)o1 1169078 LXNZUTPFSAVJAO-FQEVSTJZSA-N 436.924 5.889 0 50 IKAA CC(=O)c1cccc(NC(=O)c2nn3c(C(F)(F)F)cc(-c4ccco4)nc3c2Cl)c1 1217188 ATUZWZBUBQXGIP-UHFFFAOYSA-N 448.788 5.116 0 50 IKAA c1ccc(-c2cc(-c3cc(-c4ccccc4)n(-c4ccccc4)n3)nn2-c2ccccc2)cc1 1648782 FKQHQXPHXKOCFM-UHFFFAOYSA-N 438.534 7.059 0 50 IKAA CC(C)c1cccc(C(C)C)c1NC(=O)c1ccc(OCC(=O)OC2CCCCC2)cc1 1916113 FZTDRRXTIGDCRE-UHFFFAOYSA-N 437.580 6.440 0 50 IKAA CC[C@@H](NC(=O)c1ccc(COc2cc(Cl)ccc2Cl)o1)c1ccc(C(C)C)cc1 2112925 CIQJGECFHROVPP-OAQYLSRUSA-N 446.374 7.170 0 50 IKAA O=C(CCCCC(=O)Nc1cc(Cl)ccc1Cl)Nc1cc(Cl)ccc1Cl 2744762 GYDKHYMYBLYOHD-UHFFFAOYSA-N 434.150 6.438 0 50 IKAA CCc1ccc(Oc2c(C(F)(F)F)oc3cc(OCC(=O)O)c(CC)cc3c2=O)cc1 2841670 CXYLIKWLHZFAHO-UHFFFAOYSA-N 436.382 5.192 0 50 IKAA CCCOc1ccc(-c2ccc(-c3nc(Cc4ccc(OC)c(OC)c4)no3)cc2)cc1 2957018 HJDHGSSQSVMFKP-UHFFFAOYSA-N 430.504 5.800 0 50 IKAA COc1cccc(N(C(=O)c2cc[nH]n2)C2(C(=O)Nc3c(C)cccc3C)CCCCC2)c1 4036948 RVVNVPIBGYMNNV-UHFFFAOYSA-N 446.551 5.024 0 50 IKAA C[C@H]1CCCC[C@@H]1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccco1)CC2 8685417 FXSYYMGBMPXVBO-SHTDZRSESA-N 444.531 5.166 0 50 IKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2ccncc2)cc1 9461622 BYTIUKYIBNXDOK-RBBKRZOGSA-N 426.303 5.639 0 50 IKAA c1cnc(-n2cccc2CN2CC[C@H](c3ccc4c(c3)OCO4)Sc3ccccc32)nc1 12161836 VQKIXYMWRIRNOR-HSZRJFAPSA-N 442.544 5.240 0 50 IKAA O=C(NCC1(c2ccccc2)CCCC1)[C@H]1CC12CCN(Cc1c[nH]c3ccccc13)CC2 14982939 OAUFCLZIFMQCMG-RUZDIDTESA-N 441.619 5.398 0 50 IKAA O=C(NC[C@@H]1CCCN(C2C3CC4CC(C3)CC2C4)C1)C1(c2ccc(Cl)cc2)CC1 15063723 HKMUWVDXRLVARO-ZBDKNZDGSA-N 427.032 5.025 0 50 IKAA COc1cccc(CN2CCC(C(=O)Nc3cccc(-c4cccc(OC)c4)c3)CC2)c1 15071926 JTLIGZQHLZLQMS-UHFFFAOYSA-N 430.548 5.222 0 50 IKAA Cc1ccc(C)c(-c2csc(NC(=O)[C@@H]3CCCC[C@H]3C(=O)O)c2C(=O)OC(C)C)c1 19638734 FNIQUPYBPLSIFG-IAGOWNOFSA-N 443.565 5.427 0 50 IKAA C[Si](C)(c1ccccc1)[Si](C)(C)[Si](C)(C)[Si](C)(C)[Si](C)(C)c1ccccc1 169818208 VFOIUXHYVDHQBP-UHFFFAOYSA-N 444.992 5.656 0 50 IKAA CC(C)(C)OC(=O)NC1(c2noc([C@@H]3CCCCN3Cc3ccccc3)n2)CCCC1 225630725 LTXQVPIYGIREEN-IBGZPJMESA-N 426.561 5.091 0 50 IKAA CC1=NN(c2ccc(C)cc2)C(=O)[C@@]12Cc1cc(Br)ccc1N1CCCC[C@H]12 247999660 FIGLBODDVBPGOD-GMAHTHKFSA-N 438.369 5.082 0 50 IKAA CSc1ccc([C@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4C(C)C)cc1 409414661 ZQFAUYLIDVTMCM-JOCHJYFZSA-N 431.561 5.794 0 50 IKAA COc1ccc(CN(C)C(=O)c2cc(-c3cc(C)sc3C)nc3onc(C)c23)cc1F 813517539 QHSBMNMQFWEVJN-UHFFFAOYSA-N 439.512 5.296 0 50 IKAA Nc1nc2n(n1)[C@@H](c1ccc(OCc3ccccc3)cc1)C[C@@H](c1ccc(Cl)cc1)N2 1114983 MQIKTEVGFGHYMH-FCHUYYIVSA-N 431.927 5.239 0 50 IKAA COc1cc2sc(NC(=O)[C@@H](C)Oc3ccc(Cl)cc3Cl)nc2cc1Cl 1116255 KRSOMWMGDLDVOF-MRVPVSSYSA-N 431.728 5.671 0 50 IKAA COc1ccc2nc(SC(=O)N3c4ccccc4Sc4ccccc43)nc(C)c2c1 1144237 FVDSGPTZXKMMAW-UHFFFAOYSA-N 431.542 6.462 0 50 IKAA CCCC(=O)Nc1cccc(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2Cl)c1 1181200 UCRZPAQUYRTICP-CSKARUKUSA-N 436.364 5.258 0 50 IKAA CCn1c2ccccc2c2nnc(SCC(=O)N(c3ccccc3)c3ccccc3)nc21 1196691 OMHSOLAWNNNGMY-UHFFFAOYSA-N 439.544 5.456 0 50 IKAA Cc1ccc(C(=O)N[C@@H](Nc2ccccc2C(F)(F)F)C(Cl)(Cl)Cl)cc1 2054950 IDSGSEPEHNMAIF-OAHLLOKOSA-N 425.665 5.552 0 50 IKAA O=P(OCc1ccccc1)(OCc1ccccc1)[C@@H](Nc1ccccc1)c1ccccc1 2163769 CESNQFHCYWLCOU-HHHXNRCGSA-N 443.483 7.424 0 50 IKAA C[C@@H](Cc1ccccc1)NC(=O)C[C@H](c1ccccc1)c1ccc(O)c(Cl)c1Cl 2234846 BEHZACCXCLMDHC-OXJNMPFZSA-N 428.359 5.968 0 50 IKAA O=C1CCCc2oc3c(Cl)cc(NS(=O)(=O)c4cccc5ccccc45)cc3c21 2503436 ILFZFXSIDKLKOF-UHFFFAOYSA-N 425.893 5.559 0 50 IKAA COc1ccc(NC(=O)Nc2c(C)nn(Cc3c(F)cccc3Cl)c2C)cc1OC 2855397 IESJWMYGGDNWOL-UHFFFAOYSA-N 432.883 5.002 0 50 IKAA CCSc1nnc2c(n1)O[C@@H](c1sccc1C)Nc1ccc(Br)cc1-2 2978074 CGXPEBBXDOIZTR-INIZCTEOSA-N 435.372 5.286 0 50 IKAA Cc1ccccc1C(=O)NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3s2)c1 2979777 PRZGDHFIMYLVTR-UHFFFAOYSA-N 437.977 6.052 0 50 IKAA CCOc1ccc([C@H](OC(=O)c2ccc(Cl)cc2Cl)C(Cl)(Cl)Cl)cc1 3131094 XVHYLHSHVOIPPH-HNNXBMFYSA-N 442.553 6.660 0 50 IKAA CCc1nnc(NC(=O)c2sc3nc(-c4ccccc4)cc(C(F)(F)F)c3c2N)s1 6391752 VDJKZXITLMGTDZ-UHFFFAOYSA-N 449.483 5.231 0 50 IKAA CCOc1ccc(N2C(=O)/C(=C/c3ccccc3OCc3ccccc3F)NC2=S)cc1 9295891 KMZULEREXISTHA-JCMHNJIXSA-N 448.519 5.066 0 50 IKAA Cc1nc2cc(C(F)(F)F)ccc2n1C1CCN(Cc2cccn2-c2ccccn2)CC1 11785102 CSQAVBQZSJKIOX-UHFFFAOYSA-N 439.485 5.386 0 50 IKAA O=C(/C=C/c1cccs1)NCCCCCCCCCNC(=O)/C=C/c1cccs1 17097190 FIVVMKNBRSVHGQ-QUMQEAAQSA-N 430.639 5.499 0 50 IKAA CCOP(=O)(OCC)[C@@H](Nc1cccc(OC)c1)c1cc(Cl)cc(Cl)c1OC 22017850 RMXWKJNNJBKCHP-LJQANCHMSA-N 448.283 6.387 0 50 IKAA CC1=C[C@H](C)[C@@]2(COC(=O)Nc3ccccc3)CO[C@H](c3ccc4c(c3)OCO4)[C@H]1[C@H]2C 252427587 HXADOUZMDIXEOH-REPHUYQASA-N 435.520 5.570 0 50 IKAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3C=C[C@@]12C 253612499 SWHWAFFISKDSIL-FBXHGFJPSA-N 430.629 5.942 0 50 IKAA O=C(O)[C@@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@H]1c1ccc(F)cc1F 399733022 RQOTZIMJEZOACF-FCHUYYIVSA-N 449.453 5.014 0 50 IKAA COc1ccc(C[C@@H](C)N[C@@H](C)C23C[C@H]4C[C@@H](CC(c5ccc(Cl)cc5)(C4)C2)C3)cc1 824661999 XENRZBMXLXKKMQ-YRSQNSFJSA-N 438.055 6.796 0 50 IKAA CCCC[C@H](C(=O)N[C@@H]1CCCCC12CCN(c1nc3cc(C)ccc3o1)CC2)C(C)C 1875337347 XLGZIMAQGFPJSN-XUZZJYLKSA-N 439.644 6.244 0 50 IKAA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccco3)c2C(=O)NCc2ccco2)C1 643947 GQQUDKJXXAOLDH-CQSZACIVSA-N 426.538 5.267 0 50 IKAA Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4oc5ccccc5c4C)cc3)oc2c1 1175077 PAXGYXFDSMUMBR-UHFFFAOYSA-N 441.512 5.985 0 50 IKAA Cc1cc(C(=O)Nc2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CCCC3)cs1 2112231 MJBYQQANESQILB-UHFFFAOYSA-N 430.982 6.155 0 50 IKAA CC1(C)CN=C(N(C(=O)Nc2cccc(Cl)c2)c2ccc(OC(F)(F)F)cc2)S1 2192050 MKUNSEJIGYILSJ-UHFFFAOYSA-N 443.878 6.159 0 50 IKAA COc1ccc(CCNC(=O)c2ccc(COc3ccc(Br)cc3)cc2)cc1 2779904 MVNIFTCHYRRZDV-UHFFFAOYSA-N 440.337 5.009 0 50 IKAA Cc1ccccc1C(=O)NC(=S)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1 2884248 BPQIKSUCZFTZTF-UHFFFAOYSA-N 429.501 5.120 0 50 IKAA O=c1oc2ccccc2c(O)c1[C@@H](C[C@H](O)c1ccc(-c2ccccc2)cc1)c1ccccc1 2913508 SQKNHUGWQQUIBM-UIOOFZCWSA-N 448.518 6.421 0 50 IKAA Cc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1cccc(Cl)c1 2982890 XBMNNMQKRBAAKI-UHFFFAOYSA-N 437.977 6.052 0 50 IKAA CCCCOc1ccc(C(=O)Nc2ccc3c(c2)CCCN3C(=O)c2cccs2)cc1 8608623 AUOBSCCHDAJAOI-UHFFFAOYSA-N 434.561 5.772 0 50 IKAA O=C(c1cccc(C(F)(F)F)c1)[C@H]1CCCN(C(=O)CCc2c[nH]c3ccccc23)C1 12075851 KZYGSVHUYLFWBV-SFHVURJKSA-N 428.454 5.241 0 50 IKAA O[C@@H](c1ccc2c(c1)CN(C1CCSCC1)CCO2)C(c1ccccc1)c1ccccc1 12135171 IQLCDMLCKVKFMB-NDEPHWFRSA-N 445.628 5.642 0 50 IKAA CSc1ncc(CN2CCC[C@H](C(=O)Nc3cccc(-c4cccc(C)c4)c3)C2)cn1 55227389 IETIYFSHLXOXFI-QFIPXVFZSA-N 432.593 5.025 0 50 IKAA CCCC[C@H](CC)C[Si](C[C@@H](CC)CCCC)(C[C@@H](CC)CCCC)c1ccccc1 169818785 PBEVPYBJVHYCLP-AWCRTANDSA-N 444.864 9.992 0 50 IKAA COc1ccc([C@H](NC(=O)CSc2nnc(-c3ccc(C(C)C)cc3)o2)C2CC2)cc1 488813532 WMIXJQWNEQPHIU-JOCHJYFZSA-N 437.565 5.228 0 50 IKAA COc1ccccc1-c1coc2c(c(O)cc3oc(-c4ccccc4)c(CC(=O)O)c32)c1=O 1848442787 JLKIPGCVAVGCPN-UHFFFAOYSA-N 442.423 5.215 0 50 IKAA C[C@H](CC(=O)N1C(=O)OC[C@@H]1c1ccccc1)c1cn(Cc2ccccc2)c2ccccc12 643588 JMKHMPCWYVWVRX-FQRUVTKNSA-N 438.527 5.903 0 50 IKAA Cc1ccccc1NC(=O)c1sc(NC(=O)c2ccco2)c(C(=O)OC(C)C)c1C 676334 QDDHLPFQHCCHKW-UHFFFAOYSA-N 426.494 5.028 0 50 IKAA Cc1ccc2nc(-c3cccc(Br)c3)cc(C(=O)NCc3cccnc3)c2c1 1073560 BRRNUJRIMAUUSU-UHFFFAOYSA-N 432.321 5.298 0 50 IKAA O=C(O)c1ccc(Oc2ccc3c(c2)C(=O)N(c2ccc(Cl)cc2Cl)C3=O)cc1 1215445 RBHLJJNVOQQPBG-UHFFFAOYSA-N 428.227 5.285 0 50 IKAA O=C(CSc1ccccn1)Nc1ccccc1NC(=O)c1ccc(C(F)(F)F)cc1 1440808 OXGRKSPPNAGBDT-UHFFFAOYSA-N 431.439 5.084 0 50 IKAA C[C@@H]1CCCCN1C(=S)SCC(=O)N1c2ccccc2Sc2ccc(Cl)cc21 1896475 PVBYXECFYGFQOI-CQSZACIVSA-N 449.066 6.362 0 50 IKAA CCCCc1ccc(NC(=O)CSc2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1 2544560 ZKHBOHXCLJSYQZ-UHFFFAOYSA-N 444.556 5.561 0 50 IKAA O=C(NCCSCc1cccc(Cl)c1)c1ccc(CSc2ccccc2)cc1 2982788 HCJZODDPCHVWLS-UHFFFAOYSA-N 428.022 6.296 0 50 IKAA CC(C)CCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC(C)C 4683086 YKGYQYOQRGPFTO-UHFFFAOYSA-N 426.682 7.626 0 50 IKAA in-vitro Cc1cc(C)cc(OCCNC(=O)c2ccccc2COc2cc(C)ccc2C(C)C)c1 4779456 NTQIHFFXHJLRDK-UHFFFAOYSA-N 431.576 6.123 0 50 IKAA COc1cccc(CNCC[C@H]2CCC(=O)N2[C@@H](Cc2ccccc2)c2ccccc2)c1 11963334 BQWYVFWSQAYIOP-VPUSJEBWSA-N 428.576 5.150 0 50 IKAA COc1ccc(NC(=O)CC[C@H]2CCCN(C(=O)c3ccc(Cl)s3)C2)cc1Cl 12372921 IVLHTMVMORYYFN-CYBMUJFWSA-N 441.380 5.335 0 50 IKAA CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)N1CCc2ccccc2C1 17100733 FYGAEPOFBSDBMP-UHFFFAOYSA-N 436.602 5.271 0 50 IKAA CC(=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 43758036 XUGISPSHIFXEHZ-XDFXEABYSA-N 428.701 7.960 0 50 IKAA biogenic,in-vitro O=C(c1ccccc1OC1CCN(Cc2ccccc2C(F)(F)F)CC1)N1CCCCC1 55198459 SKAYDVLFPAGLMO-UHFFFAOYSA-N 446.513 5.375 0 50 IKAA CC(C)(C)c1ccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1 55529314 VVHXYCWQNPUQSI-UHFFFAOYSA-N 427.592 5.559 0 50 IKAA ClC(Cl)=C(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)=C(Cl)Cl 101019819 ZCSVEBNKFRWCBM-UHFFFAOYSA-N 426.596 7.105 0 50 IKAA CC(=O)O[C@@H]1C=C[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]32)C1 257350431 XKOUVMYXXFCCBC-HMJWTGHZSA-N 428.701 7.815 0 50 IKAA COc1ccc(-c2n[nH]cc2[C@@H]2CC(=O)Nc3cccc4c3c2cn4Cc2ccccc2)cc1 263586533 VJQIPXUAZVRXQU-NRFANRHFSA-N 448.526 5.562 0 50 IKAA biogenic CC(=O)c1cccc(NC(=O)[C@@H](Sc2nc3ccc(Cl)cc3[nH]2)c2ccccc2)c1 334162626 DDFHFWXSAUWRFT-NRFANRHFSA-N 435.936 5.891 0 50 IKAA O=C(Nc1cccc(-c2ccc(O)nn2)c1)[C@@H]1CCCC[C@H]1c1nc2ccccc2s1 1875257906 VNJHXBKBHUWQRB-QZTJIDSGSA-N 430.533 5.371 0 50 IKAA CSc1nnc2c(n1)O[C@@H](c1c(C)cc(C)cc1C)Nc1ccc(Br)cc1-2 1160532 GHYQUAZGBXGJJG-SFHVURJKSA-N 443.370 5.451 0 50 IKAA CC(=O)N[C@H](n1c(SCc2ccccc2)nc2ccccc21)C(Cl)(Cl)Cl 1182239 VLYBLDBTQGGTFN-MRXNPFEDSA-N 428.772 5.334 0 50 IKAA CCc1ccccc1NC(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccccc1 1186065 HMCODNVMKRPBES-UHFFFAOYSA-N 442.968 5.045 0 50 IKAA COc1ccc(NC(=O)c2sc(Nc3cccc(OC)c3)nc2-c2ccccc2)cc1 2816801 LCXWOYUSLQSWPB-UHFFFAOYSA-N 431.517 5.823 0 50 IKAA Cc1ccc(OCCOc2ccc(Cl)c(C)c2)c(/C=C2/N=C(c3ccco3)OC2=O)c1 2822181 IRRLVGSDQZCTRT-XSFVSMFZSA-N 437.879 5.352 0 50 IKAA O=c1cc(-c2ccccc2)[nH]c2c(-c3cccc4ccccc34)c(Cc3ccccc3)nn12 2965410 URGRHCJJKYGCHF-UHFFFAOYSA-N 427.507 6.101 0 50 IKAA COc1ccc([C@@H]2CC(c3ccc(Br)cc3)=NN2c2ccccc2Cl)cc1 4012755 VAOOQNZDMXCZQG-QFIPXVFZSA-N 441.756 6.467 0 50 IKAA Clc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccccc2)cc1 8426733 PBRBUFIYYBBYBH-UNMCSNQZSA-N 439.740 6.345 0 50 IKAA Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)CC12CC3CC(CC(C3)C1)C2 8454415 KWRYMWRAPPCROJ-UHFFFAOYSA-N 446.422 6.400 0 50 IKAA NC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)CC12CC3CC(CC(C3)C1)C2 8454517 BUFOLTTUTBCMGH-UHFFFAOYSA-N 428.985 5.712 0 50 IKAA Cc1ccccc1-c1cccc(CN2CCC3(CC2)C[C@@H]3C(=O)NCc2cccs2)c1 12133041 QIJHGXYCINTWFM-RUZDIDTESA-N 430.617 5.642 0 50 IKAA O[C@@]1(c2ccc(-c3ccccc3)cc2)C[N+]2=C(CCCCC2)N1c1ccc(OC(F)F)cc1 13777639 MHTGZNOXIFKHJL-HHHXNRCGSA-N 449.521 5.605 0 50 IKAA CC[C@@H]1CCCCN1C[C@H](C(C)=O)[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O 16958108 NMNHSZRPCOBOLX-BKULYWANSA-N 433.548 5.100 0 50 IKAA Cc1cccc([C@]2(c3ccccc3)OC(=O)[C@@](c3ccccc3)(c3cccc(C)c3)OC2=O)c1 25694470 NKLQBTIQTRJJAO-RNPORBBMSA-N 448.518 5.591 0 50 IKAA COc1ccc(N2C(=O)C(P3[C@H](C)CC[C@H]3C)=C(P3[C@H](C)CC[C@H]3C)C2=O)cc1 40450112 VIHNLSFENROIRF-QBPKDAKJSA-N 431.453 5.885 0 50 IKAA COc1cc(-c2nc3ccccc3s2)cc2c1OCCN(Cc1ccc(F)c(F)c1)C2 55073893 WEVMFHTWNCRAJE-UHFFFAOYSA-N 438.499 5.645 0 50 IKAA COC(=O)[C@@H]1C[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(C)C 257348588 HEASRFZDYCISJY-XOELNEAUSA-N 442.728 8.063 0 50 IKAA Cc1cc(-c2cc(C(=O)Nc3cccc(-n4cnnc4C)c3)c3c(C)noc3n2)c(C)s1 497437286 YPQZXHRFSPAKSP-UHFFFAOYSA-N 444.520 5.018 0 50 IKAA C[C@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(-c3csc(-c4ccc(F)cc4)n3)c2)C1 1857798516 LJFBHXOJWAPLOT-HOTGVXAUSA-N 430.570 5.283 0 50 IKAA Cc1nc(NC(=O)N[C@H]2CC[C@@H](c3cccc(F)c3)C2)sc1Cc1ccc(F)cc1 1875336650 IXXYKLUJKHOUPP-XLIONFOSSA-N 427.520 5.778 0 50 IKAA C[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)Cn1c(-c2ccccc2)cc2ccccc21 1875352131 UUVBGAFZFJJFEZ-HSZRJFAPSA-N 444.578 6.723 0 50 IKAA COc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccccc2)N2NC=NC2=N3)cc1 633739 VFKJIMSMWKLQNW-RPWUZVMVSA-N 442.906 5.153 0 50 IKAA CSc1nnc2c(n1)O[C@H](c1ccc(C)c(C)c1)Nc1ccc(Br)cc1-2 683379 BUZJMNXVQWHSPZ-QGZVFWFLSA-N 429.343 5.143 0 50 IKAA COc1ccc(-n2c(SCC(=O)c3ccc(Cl)cc3)nc3ccccc3c2=O)cc1 822728 WCFACGNOEPVCAP-UHFFFAOYSA-N 436.920 5.023 0 50 IKAA Brc1ccc(C[C@H](Cc2nc3ccccc3[nH]2)c2nc3ccccc3[nH]2)cc1 865563 RGZMWEGSLHICGY-MRXNPFEDSA-N 431.337 5.771 0 50 IKAA CC(C)N(Cc1nc(-c2ccc(Cl)cc2)no1)S(=O)(=O)c1ccc2ccccc2c1 1124072 HPXGJHRSFHSXQL-UHFFFAOYSA-N 441.940 5.143 0 50 IKAA O=C(Nc1ccc2oc(-c3ccccc3Br)nc2c1)C(Cl)(Cl)Cl 1184296 QKCOGIKDKHFALB-UHFFFAOYSA-N 434.504 5.566 0 50 IKAA Cc1cc(OCC(=O)Nc2ccc3nn(-c4cccc(Cl)c4)nc3c2)cc(C)c1Cl 1189711 FYRPOTHZMIQZAD-UHFFFAOYSA-N 441.318 5.362 0 50 IKAA O=c1c2c(-c3ccc(Br)cc3)csc2ncn1Cc1c(F)cccc1Cl 1911942 RJBKPBLXNCXNFX-UHFFFAOYSA-N 449.732 5.728 0 50 IKAA CC(C)(C)c1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 2389731 OKEORFXNCSRZFL-RUZDIDTESA-N 443.543 5.519 0 50 IKAA in-vitro Cc1ccc(-c2noc(CSc3nnc(-c4ccncc4)n3-c3ccc(F)cc3)n2)cc1 2879154 ALDVIBYUEOPTBH-UHFFFAOYSA-N 444.495 5.119 0 50 IKAA CCCCCC(=O)N[C@@H](NC(=S)Nc1ccccc1Cl)C(Cl)(Cl)Cl 3122742 OBKHHKNEPFWLPK-ZDUSSCGKSA-N 431.216 5.019 0 50 IKAA CCC[C@@H](NC(=O)CCc1nnc(Cc2cccc(C(F)(F)F)c2)o1)c1ccccc1 12057045 BTXUFXIQZCNWDM-LJQANCHMSA-N 431.458 5.269 0 50 IKAA COc1cc(CN2CCC(C(=O)Nc3cccc(-c4cccc(F)c4)c3)CC2)ccc1O 12297379 AISJQVYQQUGTRU-UHFFFAOYSA-N 434.511 5.058 0 50 IKAA Cc1cccc2c(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cc(-c3ccccc3)nc12 18196188 COUWNUBQSRTSKS-UHFFFAOYSA-N 441.962 5.826 0 50 IKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2OC32CCCC2)cc1OC 25579174 JTBZHJKIEFOEER-SFHVURJKSA-N 433.335 5.824 0 50 IKAA CCc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3C2CCCCC2)cc1 25582089 RDFUGQISSOZDLX-UPVQGACJSA-N 439.397 6.461 0 50 IKAA COc1cccc2c1O[C@@H](c1ccc(Cl)cc1)N1N=C(c3ccc(Cl)cc3)C[C@@H]21 216139347 WUFXKPYTZMTPCB-REWPJTCUSA-N 425.315 6.244 0 50 IKAA CCn1nc(C)c(/C=C2/C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)[C@@H]2O)c1C 253534500 DGHNSOORNPGMCA-GONKNGQDSA-N 426.645 5.278 0 50 IKAA CC1(C)[C@H]2CC[C@@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@@]14C=C[C@H]3[C@@H]3C=C(CCCCCCCC1)[C@H]34)C2 257356069 FNEGQNZTRFTIII-FOWHPSGCSA-N 449.639 5.325 0 50 IKAA Cc1cc(C(F)F)n2nc(C(=O)Nc3ccccc3Sc3ccc(Cl)cc3)nc2n1 648847 ZTKXVTXTJAIIBD-UHFFFAOYSA-N 445.882 5.427 0 50 IKAA COc1cc(-c2ccc(NC(=O)c3ccco3)c(OC)c2)ccc1NC(=O)c1ccco1 1227647 VNMSUHJDUKVVOB-UHFFFAOYSA-N 432.432 5.061 0 50 IKAA CCOC(=O)c1c(-c2cccc3ccccc23)csc1NC(=O)COc1ccccc1 2089862 YEOAUUOUTVHCFE-UHFFFAOYSA-N 431.513 5.763 0 50 IKAA C[C@H]1CCc2c(sc3ncn4nc(-c5ccc(COc6ccc(F)cc6)o5)nc4c23)C1 2790803 IBFFNFXBOPLQBF-ZDUSSCGKSA-N 434.496 5.442 0 50 IKAA O=S(=O)(Cc1ccccc1)c1ccc(COc2ccc(OCc3ccccc3)cc2)cc1 2862499 LLEFBQVBGKFXKK-UHFFFAOYSA-N 444.552 5.819 0 50 IKAA C[C@@H](Oc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1)C(=O)OC1CCCCC1 4290219 RBRIERAAOMUIQT-OAHLLOKOSA-N 442.895 5.882 0 50 IKAA CC(C)[C@@H](NC(=O)C12CC3(C)CC(C)(CC(C)(C3)C1)C2)C(=O)Nc1ccc(F)cc1F 4872733 PTYMBSLDVQYOME-BLHYFBIPSA-N 432.555 5.431 0 50 IKAA COc1ccc2cc(/C=C3\N=C(c4ccccc4)OC3=O)c(Sc3ccccc3)nc2c1 9186760 CGZMLDHHOVSHQZ-HAHDFKILSA-N 438.508 5.739 0 50 IKAA O=C(c1cc(COc2cccc(C(F)(F)F)c2)on1)N1CCC(c2ccccc2)CC1 12466496 SUJLHWUGPKDVDU-UHFFFAOYSA-N 430.426 5.292 0 50 IKAA O=C(C1CC1)N1CCOc2c(cc(-c3cccc(Cl)c3)cc2OC[C@H]2CCCCO2)C1 14975031 DFPNDXHJASGJBA-JOCHJYFZSA-N 441.955 5.086 0 50 IKAA COc1ccc(OCCC(=O)Nc2nc(COc3ccc4ccccc4c3)cs2)cc1 16320060 TUUHGANXXPOCPX-UHFFFAOYSA-N 434.517 5.292 0 50 IKAA O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1c1ccc(Oc2ccccc2)cc1 17987927 WNUQPIXOKYTGES-SALAOISXSA-N 443.502 5.876 0 50 IKAA COc1ccc(-c2ncc(CN3CCc4c([nH]c5ccccc45)[C@@H]3c3ccccn3)cn2)cc1 20997518 FLXHYZGEOPMCLG-MHZLTWQESA-N 447.542 5.176 0 50 IKAA CCOc1ccc(C2=NN(c3cc(Cl)ccc3Cl)[C@@H](c3ccccc3F)C2)cc1 22341246 MRIWXMJKDKHGKE-JOCHJYFZSA-N 429.322 6.887 0 50 IKAA Cc1ccccc1OCc1nnc(S)n1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1 32919392 YTACVYILKNFQMR-UHFFFAOYSA-N 433.377 5.481 0 50 IKAA CC(=O)O[C@@H]1CC[C@]2(C)C(=CC=C3C2=CC[C@]2(C)[C@@H]3CC[C@@H]2[C@H](C)/C=C\[C@H](C)C(C)C)C1 254692664 USXNJOVHHSKEBV-GKUDHAKBSA-N 436.680 7.822 0 50 IKAA Cc1ccc(NC(=O)N[C@H](c2ccccc2)[C@H]2C[C@@H]2c2ccccc2Br)cc1 1875318133 NHMWHGZIZBLPBF-FUPPJEDESA-N 435.365 6.424 0 50 IKAA Cc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2ccccc2Cl)cc1 638173 DWPXVRNTXHVQOB-RPWUZVMVSA-N 426.907 5.453 0 50 IKAA Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(C)c(C)c4)c3N2)cc1 646986 KHMYBUJMXMAJNU-UXHICEINSA-N 428.458 5.721 0 50 IKAA O=C(Nc1cccc(-c2nc3ccccc3o2)c1)c1cc(Br)ccc1Cl 989622 MRMTXOXQLDFMGP-UHFFFAOYSA-N 427.685 6.163 0 50 IKAA CCOc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2Cl)cc1Br 1173135 MKCVBGAJOZMRJO-UHFFFAOYSA-N 448.169 5.281 0 50 IKAA O=C(/C=C/c1ccccc1)NC(=S)Nc1cccc(NC(=O)c2ccccc2Cl)c1 1218508 BIPZUTOJDDHNSI-BUHFOSPRSA-N 435.936 5.119 0 50 IKAA COC(=O)c1c(NC(=O)c2cc(Br)ccc2Cl)sc2c1CC[C@H](C)C2 2108887 YYCLBULWXGVCHK-VIFPVBQESA-N 442.762 5.328 0 50 IKAA O=C(CSc1nnc(-c2ccc(Br)cc2)o1)Nc1cccc2ccccc12 2835240 CMRMNRYVCWYYGC-UHFFFAOYSA-N 440.322 5.383 0 50 IKAA aggregator O=C(COc1cc(Cl)c(Cl)cc1Cl)Nc1ccccc1C(=O)N1CCCCC1 2874413 XQIGVUGIEZCUAD-UHFFFAOYSA-N 441.742 5.290 0 50 IKAA O=C(Nc1ccc2nc(SCCOc3ccccc3)sc2c1)c1ccccc1Cl 2937033 ONKLPDZBPRYEOE-UHFFFAOYSA-N 440.977 6.373 0 50 IKAA Cc1ccccc1C(=O)N1CCC(C(=O)N(Cc2ccccc2)Cc2ccccc2)CC1 4844634 KAOAKJMYFSJBCI-UHFFFAOYSA-N 426.560 5.076 0 50 IKAA Clc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2OC32CCCCC2)cc1 8426719 OOOACTPWUSQMHU-LJQANCHMSA-N 431.761 6.306 0 50 IKAA CC(=O)Oc1cccc(/C=C/c2ccc3cccc(OCc4ccccc4Cl)c3n2)c1 8453130 MEGVHZLDPICURF-WYMLVPIESA-N 429.903 6.563 0 50 IKAA Cc1oc(-c2ccc(Cl)cc2)nc1CN1C(=O)CN=C(c2ccccc2)c2ccccc21 8587587 WHNZRIZGJUPDFF-UHFFFAOYSA-N 441.918 5.688 0 50 IKAA COc1ccccc1/C=C/CN1CCC[C@H](c2nnc(SCc3ccccc3)n2C)C1 11788079 SIBJGOZCYUYGRA-SYZXBLONSA-N 434.609 5.009 0 50 IKAA Cc1cc(-c2nn(-c3ccccc3F)cc2CN(Cc2nccn2C)C(C)C)c(C)s1 11820244 YXCNWTQBGWTJOJ-UHFFFAOYSA-N 437.588 5.501 0 50 IKAA COCCN(Cc1cc2ccc(F)cc2nc1N1CCCCCC1)C(=O)c1cccs1 14992331 BYAVHYDYNBHCOO-UHFFFAOYSA-N 441.572 5.105 0 50 IKAA O=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)Nc1ccc(-c2nc3ccccc3[nH]2)cc1 16361635 QFSKUSUOTQEJFM-UHFFFAOYSA-N 444.604 5.649 0 50 IKAA O=C1N[C@H](c2cccs2)Nc2c1sc1nc(C(F)(F)F)cc(-c3cccs3)c21 17101353 BJSPKIOVDQQUNU-OAHLLOKOSA-N 437.493 5.959 0 50 IKAA O=C(N[C@@H](c1ccccc1)c1ccc(F)cc1)N[C@H](c1ccccc1)c1ccc(F)cc1 18089470 PYABQJXVKPIZGM-WMPKNSHKSA-N 428.482 6.143 0 50 IKAA CC(=O)c1c(C)cc(C)c(C[S@](=O)Cc2csc(-c3ccc4c(c3)OCO4)n2)c1C 170621975 QQPQCJZJRLSHRJ-SSEXGKCCSA-N 441.574 5.116 0 50 IKAA CC(=O)N[C@@H]1C=C2C[C@@H](O)CC[C@]2(C)[C@@H]2CC[C@]3(C)[C@H]([C@H](C)CCCC(C)C)CC[C@@H]3[C@@H]12 257348627 HKIHSDNRYFUGCU-FGGPOKCNSA-N 443.716 6.503 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)C3=C(CC[C@@H]2C1)C1=CC[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@]1(C)CC3 257349770 QZSOQOOFGQQOKW-YUCSOVFMSA-N 438.696 8.046 0 50 IKAA Cc1ccc(-c2ncc(C(=O)OCc3nc4ccc(Br)cc4o3)s2)c(C)c1 1875338507 ZRPWBBHAHCOIPX-UHFFFAOYSA-N 443.322 5.688 0 50 IKAA C[C@@H](NS(=O)(=O)c1cccc(C(=O)Nc2ccc3sccc3c2)c1)c1ccccc1 2325723218 YIVQSDCSHSTPTB-MRXNPFEDSA-N 436.558 5.193 0 50 IKAA C[C@H]1C[C@@H](n2cc([C@@H](NCc3cnc(O)c4ccccc34)C(F)(F)F)cn2)CC[C@H]1C 2325875651 YRSGKZXSWOLUDX-ZUEQLIKTSA-N 432.490 5.527 0 50 IKAA CC(C)CCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nccs2)c1 1128356 ZPGZFLFWPJAKGK-OAQYLSRUSA-N 446.528 5.424 0 50 IKAA COc1ccc(C(=O)Nc2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1 1136865 JMGXRXQQQMKHDF-UHFFFAOYSA-N 426.350 5.398 0 50 IKAA CC[C@@H](C)c1ccc(NC(=O)c2cnn3c(C(F)F)cc(-c4ccc(C)cc4)nc23)cc1 2107733 HQUCWWUOFDTBNB-MRXNPFEDSA-N 434.490 6.408 0 50 IKAA O=C(CSc1ccc(Cl)cc1)c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1 2546446 CSQWLBKYVJNKJG-UHFFFAOYSA-N 437.775 7.201 0 50 IKAA CCOC(=O)c1c(NC(=O)CC(c2ccccc2)c2ccccc2)sc2c1CC[C@H](C)C2 2729131 FMDDXHKAJPALHQ-SFHVURJKSA-N 447.600 6.210 0 50 IKAA Cc1c(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4s3)c2)oc2ccccc12 2817833 JNZRNQCFHFIPQC-UHFFFAOYSA-N 443.553 6.145 0 50 IKAA COc1ccc2c(Cl)c(C(=O)Nc3c(C)nn(Cc4ccccc4C)c3C)sc2c1 2872542 HZLKIBCKSLZSGR-UHFFFAOYSA-N 439.968 5.986 0 50 IKAA Cc1ccccc1[C@]1(c2ccccc2)OC(=O)[C@](c2ccccc2)(c2ccccc2C)OC1=O 3080923 NSFZKXVDYVHTBV-KYJUHHDHSA-N 448.518 5.591 0 50 IKAA C[C@H]1[C@H](O)CC[C@H]2[C@]3(C)CC[C@@]4(C)[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@]4(C)[C@H]3CC[C@@]21C 6066842 XCDQFROEGGNAER-VYFOYESCSA-N 428.745 8.249 0 50 IKAA biogenic,in-vitro Cc1nc2c(-c3ccccc3)c(C)nn2c(C)c1CCC(=O)NCc1ccccc1Cl 8598714 WNEBKOYVTZOCSF-UHFFFAOYSA-N 432.955 5.224 0 50 IKAA O=C(c1ccsc1)N1CCC[C@@H](c2nc(-c3cccnc3)ncc2-c2ccccc2F)C1 12039718 LLQJQIGWLGUYGU-GOSISDBHSA-N 444.535 5.426 0 50 IKAA CC[C@H](C)c1ccc(-c2csc(NC(=O)Nc3ccccc3Br)n2)cc1 13746021 CQTURNLRHURDNC-ZDUSSCGKSA-N 430.371 6.730 0 50 IKAA Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3ccc(Cl)cc3Cl)cc2)cc1 13896639 CKEFQARBMOSLDF-UHFFFAOYSA-N 449.359 5.033 0 50 IKAA Oc1cc(-c2ccccn2)cc2c1OCCN(Cc1ccc(-c3cccc(Cl)c3)o1)C2 14998438 ULSQRUOHCKGSFF-UHFFFAOYSA-N 432.907 5.762 0 50 IKAA Cc1sc(NC(=O)c2ccc(Cl)cc2Cl)nc1-c1ccc(Cl)c(Cl)c1 15799837 VJDIBCIVGGHSPT-UHFFFAOYSA-N 432.159 6.984 0 50 IKAA CCn1c(SCC(=O)Nc2ccccc2C)nnc1[C@H]1C[C@@H]1c1ccc(Cl)cc1 17095225 JKSIXAZGKFNCSJ-MSOLQXFVSA-N 426.973 5.262 0 50 IKAA CCc1c(C)sc(NC(=O)[C@H]2CC(C)=C(C)C[C@H]2C(=O)O)c1C(=O)NC1CCCCC1 19645120 DRQUQAOILSFVDW-RBUKOAKNSA-N 446.613 5.067 0 50 IKAA Cc1cccc([C@@H](O)c2cncn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1C 82048770 MRSWAVYGHKFFDV-SSEXGKCCSA-N 444.578 6.422 0 50 IKAA Cc1ccc(C(=O)[C@]2(C)[C@H]3c4c(ccc5ccccc45)OC(=O)[C@@]32C(=O)c2ccccc2)cc1 101028990 PSNWSURSFLGIJU-CPESWEKQSA-N 446.502 5.923 0 50 IKAA Cc1ccc(CNC(=O)c2nn(-c3cccc(C(C)C)c3)cc2O)c(Oc2ccccc2)c1 1875336100 SBNJHXDORZGSFJ-UHFFFAOYSA-N 441.531 5.732 0 50 IKAA Cc1cc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)ccc1F 602675 SLCFEJAMCRLYRG-UHFFFAOYSA-N 429.282 5.493 0 50 IKAA in-vivo CCCC(=O)c1ccc(N2CCN(C(=O)c3c(F)c(F)cc(C)c3Cl)CC2)c(F)c1 720616 MASSBXDHDVHICF-UHFFFAOYSA-N 438.877 5.011 0 50 IKAA COc1cccc(C(=O)COc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2C)c1 1131564 ZUWIGMJXQYBOCG-UHFFFAOYSA-N 428.484 5.271 0 50 IKAA aggregator,biogenic CCc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4cc5ccccc5o4)c3)nc2c1 1177771 UVXDNMRACXUVJP-UHFFFAOYSA-N 441.512 5.930 0 50 IKAA O=C(CCC(=O)OCC(=O)c1ccc(Cl)c(Cl)c1)Nc1ccccc1C(F)(F)F 1852398 GFAPSQHXRISDIH-UHFFFAOYSA-N 448.224 5.157 0 50 IKAA O=c1c(-c2ccc(Cl)cc2)coc2cc(OCc3ccc(Cl)c(Cl)c3)ccc12 1902668 PGVILXLWQTVGFO-UHFFFAOYSA-N 431.702 6.999 0 50 IKAA biogenic Cc1occc1C(=O)Nc1scc(-c2ccc(-c3ccccc3)cc2)c1C(=O)OC(C)C 2102489 CUTVDOHJBYZUEH-UHFFFAOYSA-N 445.540 6.801 0 50 IKAA CCCC(=O)Nc1ccc(Cl)c(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)c1 2849803 SQLYNAXQZKIDTO-LLVKDONJSA-N 429.731 5.791 0 50 IKAA COc1cccc(-c2cn3c(n2)sc2cc(C(=O)NCCc4ccccc4)ccc23)c1 8588742 FXNDRLMQMRHAMP-UHFFFAOYSA-N 427.529 5.197 0 50 IKAA biogenic O=C(CC1CCCC1)N1CCC(n2c(-c3ccc4c(c3)OCO4)nc3cc(F)ccc32)CC1 12150956 WJURCUQVDVDUMH-UHFFFAOYSA-N 449.526 5.315 0 50 IKAA O=C(c1ccccc1OC1CCN(Cc2ccc(F)cc2Cl)CC1)N1CCCCC1 12303581 ZKGGMWVWAOFNAT-UHFFFAOYSA-N 430.951 5.149 0 50 IKAA Cc1ccccc1NC(=S)Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Cl 13329397 XYQCOSURCNXIKB-UHFFFAOYSA-N 425.772 6.009 0 50 IKAA CCCCn1nc(C)c2c(C(=O)Nc3ccc(Br)cc3F)cc(C3CC3)nc21 13961460 DZEOOQLAXGDHGR-UHFFFAOYSA-N 445.336 5.571 0 50 IKAA COc1ccc(CN2CCN(C/C=C/c3ccccc3)CC2)cc1OCc1ccccc1 19359239 YMCFCVMIJLQECB-MDWZMJQESA-N 428.576 5.105 0 50 IKAA C[C@@H](C(=O)c1ccccc1)c1cc(Br)ccc1-c1ccc(Br)cc1 25693521 YSKUGOPZABFFAG-CQSZACIVSA-N 444.166 6.865 0 50 IKAA CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@@H](CC[C@@H]4[C@H](C)/C=C/[C@H](C)C(C)C)C3=CC[C@H]2C1 257348107 BLGIZCMIOHIMNJ-VOQONWBMSA-N 438.696 7.902 0 50 IKAA Cn1ccnc1[C@@H](NC1CC(c2ccc(Br)c(F)c2)C1)c1ccccc1F 2325828256 CBPQLZZOFMRBQL-WSNMIEGMSA-N 432.312 5.086 0 50 IKAA O=C(c1cc(-c2ccccc2)nc2ccc(Br)cc12)N1CCCc2ccccc21 667622 PZWSVXXTBCZVGX-UHFFFAOYSA-N 443.344 6.257 0 50 IKAA Cc1oc2c(C)c(OC(=O)c3cccs3)ccc2c(=O)c1-c1nc2ccccc2s1 1160043 KUFBZAUICXCGFB-UHFFFAOYSA-N 433.510 5.967 0 50 IKAA biogenic Cc1ccccc1NC(=O)c1c(NC(=O)c2ccccc2Cl)sc2c1CCCCC2 2062097 VRYWBZHGTHPHED-UHFFFAOYSA-N 438.980 6.483 0 50 IKAA CC(C)OC(=O)c1c(NC(=O)c2sc3ccccc3c2Cl)sc2c1CCCC2 2106099 JMENXCBTTHTMFQ-UHFFFAOYSA-N 433.982 6.313 0 50 IKAA O=C(NC(=S)Nc1ccc(N2CCCCC2)c(Cl)c1)c1ccc(Cl)cc1Cl 2139027 CZNQQJYUAAJTCT-UHFFFAOYSA-N 442.799 5.764 0 50 IKAA Cc1ccc(S(=O)(=O)c2nc(-c3ccco3)oc2SCc2ccccc2Cl)cc1 2721835 ZTFZUOOCKUHSRB-UHFFFAOYSA-N 445.949 6.022 0 50 IKAA aggregator Cc1cc(C(F)(F)F)n2nc(-c3nnc(-c4ccc(OC(F)F)cc4)o3)c(Cl)c2n1 2803875 LTNILCKCFOJFJK-UHFFFAOYSA-N 445.735 5.028 0 50 IKAA CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NC4CCCCCC4)cc3n2)s1 2804546 VCOYWCVBCYVHRX-UHFFFAOYSA-N 436.503 5.492 0 50 IKAA O=C(Nc1ccc(C(=O)OCc2ccc(C(=O)c3ccccc3)cc2)cc1)c1ccccc1 2868358 DVJHGSBAXNPPFF-UHFFFAOYSA-N 435.479 5.527 0 50 IKAA Cc1c(C(=O)OCCOc2ccccc2)[nH]c2c1C(=O)C[C@@H](c1ccc(C(C)(C)C)cc1)C2 8594224 VYMGSOMBORWCQL-FQEVSTJZSA-N 445.559 5.769 0 50 IKAA Cc1c(C(=O)OCCOc2ccccc2)[nH]c2c1C(=O)C[C@H](c1ccc(C(C)(C)C)cc1)C2 8594225 VYMGSOMBORWCQL-HXUWFJFHSA-N 445.559 5.769 0 50 IKAA COc1ccc2cc(C(=O)[C@@H]3CCCN(C(=O)Nc4ccc(SC)cc4)C3)ccc2c1 11944301 UALQBHCZMOSNKP-HXUWFJFHSA-N 434.561 5.697 0 50 IKAA CSc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2sc(C)nc2C)cc1 12075577 GXXFJHJMAQHIQS-JOCHJYFZSA-N 433.602 5.751 0 50 IKAA O=C(c1ccccc1)[C@H]1CCCN(Cc2nc(NCc3cccs3)c3ccccc3n2)C1 12167585 WXMURBCKCWXGGE-FQEVSTJZSA-N 442.588 5.398 0 50 IKAA Cc1ccccc1-c1nc(CSc2nnc(-c3csc4c3CCCC4)n2C)cs1 17102736 ONMIIDIKJZDSKL-UHFFFAOYSA-N 438.647 6.147 0 50 IKAA CCOC(=O)c1oc2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)c2c1N 25782242 CKQZGUMMVVEKRS-UHFFFAOYSA-N 429.192 5.035 0 50 IKAA O=C(O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)Cc1ccccc1 39959785 GJFRVNPKDNEVKN-XMMPIXPASA-N 438.592 6.655 0 50 IKAA O=C(O)c1cc(Cl)cc2c1N[C@H](c1ccc(OC(F)(F)F)cc1)[C@H]1[C@H]3CC[C@@H](C3)[C@H]21 247410375 PGWVIXVBAURRHU-QVSQXXKZSA-N 437.845 6.233 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC=C3[C@H]2CC[C@]2(C)[C@@H]3CC[C@H]2[C@H](C)/C=C/[C@H](C)C(C)C)C1 257357257 MXEWOTISHNVRHW-KYBOTODOSA-N 440.712 7.982 0 50 IKAA CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)Nc1cccc(-c2nc(-c3ccccc3)no2)c1 1775977228 XCGFYRQCSZAOQE-SJLPKXTDSA-N 428.319 5.933 0 50 IKAA O=C(c1cccc(-c2ccc3[nH]c(O)c(-c4cccs4)c(=O)c3c2)c1)N1CCCCC1 2356135573 KRKLWMJBCSWNLF-UHFFFAOYSA-N 430.529 5.255 0 50 IKAA Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(C)c(C)c4)c3N2)cc1 646989 KHMYBUJMXMAJNU-VQTJNVASSA-N 428.458 5.721 0 50 IKAA O=C(N[C@H](Nc1ccc(Br)cc1)C(Cl)(Cl)Cl)c1cccs1 824911 UNZBGBLFOCIRPH-LBPRGKRZSA-N 428.566 5.049 0 50 IKAA COc1ccc(CN(CC[C@@H](c2ccc(OC)cc2)[C@@H]2CCOC(C)(C)C2)C(C)=O)cc1 856812 JZJXLQRTVTVFDE-BVAGGSTKSA-N 439.596 5.431 0 50 IKAA biogenic CCc1ccc(Oc2coc3cc(OCC(=O)OCc4ccccc4)ccc3c2=O)cc1 950739 LZUMXKBEMULUPP-UHFFFAOYSA-N 430.456 5.270 0 50 IKAA COC(=O)c1sc2cc(NC(=S)N[C@H]3CCCc4ccccc43)ccc2c1Cl 1119071 UPGCMEKTIFWGMU-INIZCTEOSA-N 430.982 5.705 0 50 IKAA CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)COc1ccc(OC)cc1 2677570 QJKIKEXZHOAWFP-UHFFFAOYSA-N 445.924 5.271 0 50 IKAA CCCCOC(=O)c1ccc(NP(=O)(Oc2ccccc2)Oc2ccccc2)cc1 2900657 XEHJOXWLFWISHZ-UHFFFAOYSA-N 425.421 6.322 0 50 IKAA O=C(NC(=S)Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1)c1cccs1 3104971 KTIFVQRLTNSLEJ-UHFFFAOYSA-N 440.933 5.302 0 50 IKAA Fc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(Cl)cc2Cl)cc1 8441563 QGORPPLRKSEACI-IFMALSPDSA-N 447.724 7.028 0 50 IKAA CN(C(=O)c1ccco1)[C@H](Cc1ccc(F)cc1F)C1CCN(Cc2ccccc2)CC1 11783918 HDKIBDAWPRGYAC-XMMPIXPASA-N 438.518 5.153 0 50 IKAA C[C@H]1CN=C(N(C(=O)Nc2ccc(Cl)cc2)c2ccc(OC(F)(F)F)cc2)S1 12418106 WRQLQQTZVZPNHM-NSHDSACASA-N 429.851 5.768 0 50 IKAA Cc1ccc(C2=N/C(=C/c3ccc(OCc4ccccc4)c(Br)c3)C(=O)O2)cc1 15277435 BNORMZXTZLVZAI-KGENOOAVSA-N 448.316 5.681 0 50 IKAA COc1ccc(-c2csc(NC(=S)NC(=O)c3ccc(Cl)cc3Cl)n2)cc1 16183886 GUMPAUCPVAKWRN-UHFFFAOYSA-N 438.361 5.252 0 50 IKAA COc1ccccc1-c1cc(C(F)(F)F)c2c(C)nn(-c3ccc(C(=O)O)cc3)c2n1 20615502 XVPRIZYOQICAAM-UHFFFAOYSA-N 427.382 5.122 0 50 IKAA O=C(Nc1ccccc1-c1ccccc1)N1CCC[C@H](N2CCN(c3ccccc3)CC2)C1 55107550 LNPVJWNAAMDRBI-VWLOTQADSA-N 440.591 5.172 0 50 IKAA CCc1ccc(Oc2coc3cc(OCC(=O)Nc4cc(C)ccc4C)ccc3c2=O)cc1 952108 QOXYGLLNVGFXJW-UHFFFAOYSA-N 443.499 5.782 0 50 IKAA O=C(Nc1cccc(C(F)(F)F)c1)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1 1163890 UMGISNJCVZPSLJ-UHFFFAOYSA-N 449.388 6.421 0 50 IKAA aggregator CCOc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(CC)ccc4o3)cc2)c1 1172493 BGMDXPNAFDNZFN-UHFFFAOYSA-N 445.544 5.583 0 50 IKAA O=C(O)C[C@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 2528754 QBZLIPNTUZDPQK-QGZVFWFLSA-N 435.907 5.437 0 50 IKAA CCCCC(=O)N(c1nc(-c2ccc(Cl)cc2)c(C)s1)c1ccccc1OCC 2838831 CJFOKLWIKNUZJX-UHFFFAOYSA-N 428.985 7.026 0 50 IKAA COc1ccc(CN2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@H]2c2ccccc2F)cc1 2859358 YBXFXDYQAPSUQP-XMMPIXPASA-N 443.474 5.303 0 50 IKAA O=c1nc(-c2ccc(-c3ccc(OC(F)(F)F)cc3)o2)[nH]c2sc3c(c12)CCCC3 3623525 JIGSSOJWRPTJQI-UHFFFAOYSA-N 432.423 5.689 0 50 IKAA Cc1ccccc1NC(=O)CC12CC3CC(C1)CC(CC(=O)Nc1ccccc1C)(C3)C2 5101171 DHGABLZAABCUGP-UHFFFAOYSA-N 430.592 6.247 0 50 IKAA COc1ccc(-c2nn(-c3ccccc3)cc2/C=C\C(=O)Nc2ccc(C(C)=O)cc2)cc1 6056304 AHMNNHBCNDCXPG-ATVHPVEESA-N 437.499 5.402 0 50 IKAA Cc1ccc(C2=NN3[C@@H](C(=O)c4ccccc4)Oc4ccc(Br)cc4[C@H]3C2)cc1 8426620 VXNCYQATTAKWLC-ZJSXRUAMSA-N 447.332 5.510 0 50 IKAA CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=N)NC2=O)cc1C 9066414 KJYNJULNDKRDDN-STZFKDTASA-N 432.549 5.165 0 50 IKAA Cc1ccc(-c2nnc(-c3cccc(NC(=O)C(c4ccccc4)c4ccccc4)c3)o2)cc1 9225089 PXVJZRCXPSTWJK-UHFFFAOYSA-N 445.522 6.483 0 50 IKAA O=C1OC(c2ccccc2)=N/C1=C\c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 11691392 LMXUAHZOUWOSAE-JCMHNJIXSA-N 425.875 5.537 0 50 IKAA O=C(c1nc(O)nc2ccccc12)N1CCc2c([nH]c3ccccc23)[C@@H]1C1CCCCC1 11712998 OCVGWHKWZJJCSL-DEOSSOPVSA-N 426.520 5.137 0 50 IKAA Cc1cnc(C)c(-c2cccc3c2O[C@@H](CNC(=O)C(c2ccccc2)c2ccccc2)C3)n1 12097474 GKLZZWNQXVHXEV-XMMPIXPASA-N 449.554 5.012 0 50 IKAA COc1ccc(CNc2nc(C)c(-c3ccn(Cc4ccsc4)n3)s2)c(OC)c1C 12326235 GBHIVUHBTOGFNG-UHFFFAOYSA-N 440.594 5.363 0 50 IKAA O=C(/C=C\c1cn(-c2ccccc2)nc1-c1cccc(Br)c1)N1CCCCC1 16225439 HKLQYJCFKJCHPN-SEYXRHQNSA-N 436.353 5.328 0 50 IKAA FC(F)(F)c1ccccc1NC(=S)Nc1ccn(Cc2cccc3ccccc23)n1 17094810 UEISPKQQQSKFSD-UHFFFAOYSA-N 426.467 5.912 0 50 IKAA COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)N(Cc1ccccc1Cl)CC2 19732690 SUCIBFHFRUYLOB-XMMPIXPASA-N 428.359 6.158 0 50 IKAA CC1(C)SC(=S)N(Nc2ccccc2)[C@@H]1N(O)C(=O)Nc1ccc2ccccc2c1 22203721 FLHUVOWPNWXTMU-LJQANCHMSA-N 438.578 5.528 0 50 IKAA Fc1cccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccccc2F)N2NC=NC2=N3)c1 25783927 MTHWFNCRTHBAJG-GOTSBHOMSA-N 448.860 5.422 0 50 IKAA C/C=C/c1c(C(C)C)nc(C(C)C)c([C@@H](C)O)c1-c1ccc(F)cc1OCc1ccccc1 85221460 HERVQUFQZXZOBU-WUTDNEBXSA-N 447.594 7.800 0 50 IKAA O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccccc3)[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 101889340 IBKYNEFOMSOAHD-NJDAHSKKSA-N 439.298 5.045 0 50 IKAA CCOc1ccccc1NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2 169620802 VCWRTYSELLQTOI-BFZJJYPJSA-N 438.571 6.634 0 50 IKAA CSc1ccc([C@@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4CC(C)C)cc1 888089288 SOJUAIPDKFNJFM-QHCPKHFHSA-N 445.588 5.869 0 50 IKAA NC(=O)c1cc(Cc2ccccc2)sc1NC(=O)/C(=C/c1ccccc1)c1ccccc1 652275 AMWHDMPMCGEUTH-HAVVHWLPSA-N 438.552 5.617 0 50 IKAA Cc1ccc(C(=O)Nc2sc(C(=O)Nc3ccccc3C)c(C)c2C(=O)OC(C)C)o1 675913 PQAPCIHBPPCZCV-UHFFFAOYSA-N 440.521 5.336 0 50 IKAA COc1ccccc1[C@H]1Nc2ccccc2-c2nnc(SCc3ccccc3F)nc2O1 683748 PTFLXCZBFRMDJN-QFIPXVFZSA-N 446.507 5.482 0 50 IKAA O=C(CSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1)c1ccccc1 705022 QISMBNKCWZFXIO-UHFFFAOYSA-N 430.510 5.072 0 50 IKAA O=C(Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1)c1cccc(Br)c1 821757 RCBJUNYITPFBEG-UHFFFAOYSA-N 427.685 6.163 0 50 IKAA CCc1ccccc1N(CC(=O)Nc1c(C)cccc1C)S(=O)(=O)c1ccc(C)cc1 824273 UYTACWVQKYBNIB-UHFFFAOYSA-N 436.577 5.008 0 50 IKAA Cc1nc(-c2c(-c3ccc(OCc4ccccc4)cc3O)n[nH]c2C(F)(F)F)cs1 946864 ITQICXRCBVUMLC-UHFFFAOYSA-N 431.439 5.812 0 50 IKAA O=C(Cn1cc(C(=O)c2ccccc2F)c2ccccc21)Nc1cccc(C(F)(F)F)c1 1064995 WYXHYUHWJAWBHF-UHFFFAOYSA-N 440.396 5.669 0 50 IKAA COc1ccc(NC(=O)c2c(NC(=O)Cc3ccccc3)sc3c2CC[C@H](C)C3)cc1 1081626 CZDYASPLRAODKK-INIZCTEOSA-N 434.561 5.315 0 50 IKAA Nc1nc2n(n1)[C@H](c1cccc(Br)c1)C[C@@H](c1ccc(Cl)c(Cl)c1)N2 1119521 HPKPJPBDJXMRKN-GJZGRUSLSA-N 439.144 5.076 0 50 IKAA Cc1ccc(-c2nc3ccccc3o2)cc1NC(=O)COc1ccc(Br)cc1 1209877 OTIAUFXMOBDORM-UHFFFAOYSA-N 437.293 5.583 0 50 IKAA O=C(NCc1ccccc1-c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 2541546 LPDFSBJCAJQPNJ-UHFFFAOYSA-N 449.506 6.091 0 50 IKAA Cc1ccc(SCc2ccc(C(=O)Nc3ccccc3C(=O)N3CCCC3)cc2)cc1 2873567 CWADCMIMZYURJU-UHFFFAOYSA-N 430.573 5.776 0 50 IKAA CC(C)N(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)Cc1ccc(-c2ccccc2)cc1 2877770 KEOADRXBXJXVIT-UHFFFAOYSA-N 445.950 6.037 0 50 IKAA O=C(Nc1cccc(O)c1)c1ccc(Oc2ccc(C(=O)Nc3cccc(O)c3)cc2)cc1 2929282 BZTKBHSBDPTGHV-UHFFFAOYSA-N 440.455 5.395 0 50 IKAA O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)c1ccc(Br)cc1 11692359 MNJHTJZFSVKGSK-UHFFFAOYSA-N 435.273 5.484 0 50 IKAA Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1CN(C)Cc1nc2ccccc2s1 12031436 QMPKEKXLTVYANK-UHFFFAOYSA-N 427.913 5.274 0 50 IKAA CN(Cc1ccc(OCCNC(=O)c2ccc(F)cc2)cc1)Cc1cccc2ccccc12 14984604 VTKKJVXTVYOQHX-UHFFFAOYSA-N 442.534 5.420 0 50 IKAA Clc1ccc(Oc2cccc(CN(CCc3ccccc3)Cc3ccccc3)c2)cc1 16663078 PMFBAQCHJRUNGX-UHFFFAOYSA-N 427.975 7.377 0 50 IKAA COC(=O)c1c(NC(=O)CCCC(=O)O)sc(C)c1-c1ccc(C2CCCCC2)cc1 19638765 HOOIIYMATITEKB-UHFFFAOYSA-N 443.565 5.751 0 50 IKAA CC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4=C(c4ccccc4)c4ccccc4)[C@H]3C2=O)c1 222312293 GHVOMBLDMXBYRR-NQPYUKKHSA-N 445.518 5.313 0 50 IKAA COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C=CCC[C@]4(C)[C@@H]3C[C@H](OC(C)=O)[C@]12C 257349364 NQUGTZBRUBTFLM-CHXUVSDPSA-N 430.629 5.942 0 50 IKAA O=C1CCCN1CC[C@@H]1CN(c2ccc(C(F)(F)F)c(C(F)(F)F)n2)c2ccccc21 1875342967 BFRVQTXVIBCKDZ-CYBMUJFWSA-N 443.391 5.367 0 50 IKAA Cc1ccc(Nc2scnc2C(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)cc1 2325822714 KCIYLARVKYEHPN-UHFFFAOYSA-N 427.957 5.532 0 50 IKAA COc1cc(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc(OC)c1OC 830202 VHEYVUNZOLDSAT-UHFFFAOYSA-N 434.517 5.550 0 50 IKAA Cc1cccc(-c2nnc(SCC(=O)Nc3c(Cl)cc(Cl)cc3Cl)o2)c1 1121011 CCTSDTDYRDSZEG-UHFFFAOYSA-N 428.728 5.736 0 50 IKAA Cn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1-c1ccc(Cl)cc1 1148088 JMQZCTGVOGEAKX-UHFFFAOYSA-N 427.744 5.173 0 50 IKAA Cc1c(Cl)cccc1-c1ccc(C(=O)Nc2cccc(-c3nc4ccccc4o3)c2)o1 1185590 QAFIFKSXEUXUDQ-UHFFFAOYSA-N 428.875 6.969 0 50 IKAA Cc1ccc(C(=O)[C@H](OC(=O)c2ccc(NC(=O)c3ccccc3)cc2)c2ccccc2)cc1 1849368 LYZNNTXPKPTPKL-HHHXNRCGSA-N 449.506 6.028 0 50 IKAA Cc1ccc(NC(=O)Cc2ccc(Cl)cc2)c(NC(=O)Cc2ccc(Cl)cc2)c1 2746106 VJIPISMPXPAIQD-UHFFFAOYSA-N 427.331 5.664 0 50 IKAA COc1ccccc1NC(=O)c1cc(Cl)ccc1NC(=O)c1ccc(Cl)cc1Cl 2835755 QKNSXGGNQLOGLW-UHFFFAOYSA-N 449.721 6.160 0 50 IKAA CCCCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Cl)c(Cl)c3)N2C1=O 3127855 TYOQUHHAICNGLI-FPOVZHCZSA-N 442.346 5.553 0 50 IKAA Clc1ccccc1[C@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccccc3)=NN21 9435963 PNKZDRRWOMOFFK-IFMALSPDSA-N 439.740 6.345 0 50 IKAA C[C@@H](c1nccs1)N(C)C(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1 12300902 CGIGALWQMLKWKR-FQEVSTJZSA-N 449.620 5.062 0 50 IKAA Cc1ccc(C)c(NC(=O)c2ccccc2NC(=O)c2ccc(-c3csc(C)n3)cc2)c1 12447285 MYDKNPDMLWSNFD-UHFFFAOYSA-N 441.556 6.240 0 50 IKAA Cc1cccc(C(=O)NC(N2CCCC[C@H]2c2cccnc2)(C(F)(F)F)C(F)(F)F)c1 19847977 XIHQRLMVQXWODZ-KRWDZBQOSA-N 445.407 5.168 0 50 IKAA biogenic COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccccc2)cc1 245380441 ZFVAGRNVSJGZSJ-GMAHTHKFSA-N 435.321 5.700 0 50 IKAA CCCCOc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2ccccc2)cc1C 1775964932 MCOQIGNGXKIKLH-UHFFFAOYSA-N 439.559 5.957 0 50 IKAA COc1ccc(/N=c2\scc(-c3oc4ccc(F)cc4c3C)n2Cc2cccnc2)cc1 1775965021 QFIBFPBZZJEOCV-FVDSYPCUSA-N 445.519 6.095 0 50 IKAA O=Cc1ccc(-c2cc(-c3ccc(C=O)c(F)c3)cc(-c3ccc(C=O)c(F)c3)c2)cc1F 1848350052 KGACDTNXWOXMRP-UHFFFAOYSA-N 444.408 6.542 0 50 IKAA Cc1ccc2oc(N3CC[C@]4(CCCCN(C(=O)C5(C(F)F)CCCCC5)C4)C3)nc2c1 1875338084 NJICKBONLUFLBV-DEOSSOPVSA-N 445.554 5.561 0 50 IKAA COc1ccc(O)c(CC2CCN(C(=O)c3ccccc3Oc3cccc(C)c3)CC2)c1 1875342651 BALIIDGKMMDIDI-UHFFFAOYSA-N 431.532 5.596 0 50 IKAA Cc1ccc(C(C)C)c(Oc2ccc(NC(=O)[C@H](C)N3C(=O)c4ccccc4C3=O)cc2)c1 991753 VHGKKDPDMDTGDH-SFHVURJKSA-N 442.515 5.534 0 50 IKAA CCc1cccc(CC)c1NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1C 1141290 RTROEQDZHYPYON-UHFFFAOYSA-N 449.407 5.645 0 50 IKAA O=C(Nc1ccccc1I)c1ccc(OCc2ccccc2)cc1 1146693 MVGXYSIUHSLGBP-UHFFFAOYSA-N 429.257 5.123 0 50 IKAA CCOc1cc(C(=O)Nc2ccc(-c3nc4ncccc4o3)cc2)cc(OCC)c1OCC 1212659 DSUFOTFJFNMQSD-UHFFFAOYSA-N 447.491 5.338 0 50 IKAA Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(F)cc4F)cc3N2)cc1 1214241 WLKAGXRBMXBQOS-SJLPKXTDSA-N 436.384 5.382 0 50 IKAA Cc1ccc2c(c1)-c1c(sn(-c3ccccc3)c1=S)C(C)(C)N2Cc1ccccc1 2069164 DHHVIXOUZUJWAF-UHFFFAOYSA-N 428.626 7.499 0 50 IKAA O=C(CSc1nccc(-c2ccc(Cl)cc2)n1)Nc1c(F)c(F)cc(F)c1F 2806533 KXERVRNXLLXJOG-UHFFFAOYSA-N 427.810 5.084 0 50 IKAA Cc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4cccc5ccccc45)c3)nc2c1 2810420 OLFQBQXBMVVXGI-UHFFFAOYSA-N 437.524 6.083 0 50 IKAA CCCCOc1ccc(C(=O)N/C(=C/c2ccc(OC)cc2)C(=O)Nc2ccccc2)cc1 2902321 PSEOFUKMMDDFAT-NCELDCMTSA-N 444.531 5.284 0 50 IKAA Cc1c(NC(=O)c2ccc(Cl)c(Cl)c2)cccc1-c1nc2cc(Cl)ccc2o1 2974351 NXZOFXYINSUATC-UHFFFAOYSA-N 431.706 7.016 0 50 IKAA CCCc1sc(NC(=O)c2cc(OC)c(OC)c(OC)c2)nc1-c1ccc(Cl)cc1 2982399 LQPJPLUWWZQNAT-UHFFFAOYSA-N 446.956 5.694 0 50 IKAA Cc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C)c(C)cc4o3)ccc2C)cc1 2982785 HQPYVQMPVWSEAQ-UHFFFAOYSA-N 429.545 5.855 0 50 IKAA CC(C)N(C(=O)Cn1cc(SCC(=O)Nc2ccccc2F)c2ccccc21)C(C)C 8589582 BVFMHFJBLGWILR-UHFFFAOYSA-N 441.572 5.157 0 50 IKAA O=C(c1ccc2c(Cl)c3c(nc2c1)CCCC3)N1CCN(c2ccc(Cl)cc2)CC1 8599289 DMPQKJDESKQWGO-UHFFFAOYSA-N 440.374 5.383 0 50 IKAA O=c1cc(-c2ccccc2)c2cc(Cl)c(OCc3c(Cl)cccc3Cl)cc2o1 11692368 UBKYGQLDRLOYNQ-UHFFFAOYSA-N 431.702 6.999 0 50 IKAA COc1ccc(CCN(Cc2nc(-c3ccccc3)cs2)CC2CCN(C)CC2)cc1 12387478 ZHMMMHKIQDPABQ-UHFFFAOYSA-N 435.637 5.205 0 50 IKAA COc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2ccc(NC(C)=O)cc2)c1 20539141 DSQAQLYBYFTLQQ-HHHXNRCGSA-N 425.532 5.283 0 50 IKAA CCOc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccc(C)cc3)nc21 20602937 FOXDWBSCHSBKFG-UHFFFAOYSA-N 439.487 5.755 0 50 IKAA Fc1ccccc1-n1ncc2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc21 20605386 LCYKHMRQZZZDPG-UHFFFAOYSA-N 436.206 6.008 0 50 IKAA CCCC[Sn](CCCC)(CCCC)c1ccc(C(F)(F)F)cn1 169811597 QPRVUMOOSDCPRY-UHFFFAOYSA-N 436.150 6.157 0 50 IKAA COc1ccc(C2=NN3[C@H](c4ccc(C)cc4)Oc4c(Cl)cc(Cl)cc4[C@H]3C2)cc1 245326898 NAAKUXWEAANKQZ-VWNXMTODSA-N 439.342 6.553 0 50 IKAA CC(=O)O[C@@H]1C[C@@H]2CC[C@H]3[C@H](CC[C@]4(C)[C@H]3CC[C@@H]4[C@H](C)CCCC(C)C)[C@@]2(C)CC1=O 257348328 DKOFZQMYSDOQHR-BPPYFSAXSA-N 444.700 7.218 0 50 IKAA COC(=O)c1sc(-c2ccccc2)c2c1NC(=O)C2(c1ccccc1)c1ccccc1 408525782 FOIAFJKARZBKNS-UHFFFAOYSA-N 425.509 5.488 0 50 IKAA Cc1ccc(N2CCOC2=O)cc1NC(=O)N1CCc2ccccc2[C@H]1Cc1ccccc1 786117346 RHHKLOWMYYZYMU-RUZDIDTESA-N 441.531 5.326 0 50 IKAA CNC(=O)CCc1ccccc1NC(=O)c1cc(-c2ccco2)nc2c(Cl)cccc12 823819765 OIDMZSIRNRZJRZ-UHFFFAOYSA-N 433.895 5.079 0 50 IKAA COc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CCc1ccccc1 822169 CLTMUEZWQWFFMN-UHFFFAOYSA-N 427.616 6.429 0 50 IKAA COC(=O)COc1ccc2c(=O)c(Oc3ccc4ccccc4c3)c(C(F)(F)F)oc2c1 947506 HRUZNTLJLFCIBS-UHFFFAOYSA-N 444.361 5.309 0 50 IKAA CC[C@@H](C(=O)Nc1ccc(C(=O)O)cc1NC(=O)[C@H](CC)c1ccccc1)c1ccccc1 1115981 DRKGXSRLBJSWMQ-FGZHOGPDSA-N 444.531 5.649 0 50 IKAA COc1cccc(C(=O)NC(=S)Nc2cc(-c3nc4ccc(C)cc4o3)ccc2C)c1 1173207 FVIZSYCCZHRBIF-UHFFFAOYSA-N 431.517 5.247 0 50 IKAA COc1cccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)ccc2C)c1 1174209 PDWNTIZUXXGWHF-UHFFFAOYSA-N 433.558 5.407 0 50 IKAA CC(C)(C)c1ccc(O)c(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)c1 1182937 BWXZPODCEAYSLC-UHFFFAOYSA-N 428.941 5.730 0 50 IKAA COc1ccc(Br)cc1C(=O)Nc1cccc(NC(=O)c2ccccc2C)c1 1208050 GTPXNUQYMZDRIA-UHFFFAOYSA-N 439.309 5.271 0 50 IKAA O=C(NC(=S)Nc1ccc2oc(-c3ccccc3Cl)nc2c1)c1cccc(Cl)c1 2232224 HJKJNPQABDMBTN-UHFFFAOYSA-N 442.327 5.928 0 50 IKAA COC(=O)c1sc2cc(NC(=O)[C@H](C)Cn3nc(C)c(Cl)c3C)ccc2c1Cl 2805218 HABYUWUMHZAUEW-SECBINFHSA-N 440.352 5.083 0 50 IKAA Cn1c(SCc2ccc(Cl)cc2Cl)nnc1-c1ccc(Br)cc1 2860882 VDONMZWOJZAAJO-UHFFFAOYSA-N 429.170 5.844 0 50 IKAA CCCCOc1cccc(C(=O)Nc2ccc(I)cc2Cl)c1 2951408 QMTLZXQGLMJQNY-UHFFFAOYSA-N 429.685 5.376 0 50 IKAA CCOc1ccc([C@](O)(c2ccccc2OC)[C@H](CN2CCCC2)c2ccccc2)cc1 4867469 ZDJGXDXVDUHJFM-IAPPQJPRSA-N 431.576 5.209 0 50 IKAA O=C(c1ccccc1)[C@@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3cccs3)=NN12 8426637 SGTFEGFRXLHQGV-UWJYYQICSA-N 439.334 5.263 0 50 IKAA COc1ccc(C(=O)COC(=O)c2cc(-c3ccc(C)cc3)nc3c(C)cccc23)cc1 8450248 MHLWHXGYDXTGBB-UHFFFAOYSA-N 425.484 5.567 0 50 IKAA Cc1ccc(-c2nn(CC(=O)NC3CCCCC3)c3c2cnc2ccc(F)cc23)cc1C 8605958 MCLOVTYZUZOSKW-UHFFFAOYSA-N 430.527 5.456 0 50 IKAA COc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)COc2ccccc2)cc1C 12000523 SXFZZHBNCSOBMU-MHZLTWQESA-N 426.516 5.038 0 50 IKAA Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CN(C)Cc1cccc(-n2cccn2)c1 12430841 HZPOWYFXBOVJHX-UHFFFAOYSA-N 426.442 5.487 0 50 IKAA Cc1cccc(-c2nc3cc(C)ccc3cc2CN(C(=O)CCn2ccc(C)n2)C2CC2)c1 12452712 WUDRKDBAAWBCFH-UHFFFAOYSA-N 438.575 5.605 0 50 IKAA Oc1cc(-c2nc3ccccc3s2)cc2c1OCCN(Cc1cc3ccccc3[nH]1)C2 14885376 TZFTZHPRSUQDQC-UHFFFAOYSA-N 427.529 5.545 0 50 IKAA COc1cc(CN(Cc2cccnc2)C[C@H]2CCCN(C3CCCCC3)C2)ccc1F 67856598 LZKPFKZAURABKJ-HSZRJFAPSA-N 425.592 5.276 0 50 IKAA Cc1ccc(C2=NN3[C@H](c4ccc(Cl)cc4)Oc4c(Cl)cc(Cl)cc4[C@H]3C2)cc1 100702254 WBNUNZYJBJRCDJ-GGAORHGYSA-N 443.761 7.198 0 50 IKAA CCCC[Sn](CCCC)(CCCC)c1cnc([Si](C)(C)C)s1 169919258 WFDBFKNYSNAIIK-UHFFFAOYSA-N 446.365 5.744 0 50 IKAA CCCCn1ncc(-c2nc(-c3cscn3)nn2Cc2ccc3ccccc3n2)c1CC 1875347177 JTDHJAQRNZTNSK-UHFFFAOYSA-N 443.580 5.224 0 50 IKAA COc1ccc(C(=O)Nc2ccc(-c3nc4cc(Cl)cc(Cl)c4o3)cc2)cc1OC 666705 TZHLFEBZXPSSFK-UHFFFAOYSA-N 443.286 6.071 0 50 IKAA biogenic,in-vitro O=C(Nc1cc(Cl)c(Cl)cc1Cl)c1ccccc1I 834159 HPPNQIYWHDAMLT-UHFFFAOYSA-N 426.468 5.504 0 50 IKAA COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)c1c(OC)cccc1OC 1113460 PZVHZPSYHQUNDB-UHFFFAOYSA-N 446.503 5.896 0 50 IKAA Cn1c(SCc2ccccc2F)nnc1-c1ccc(NC(=O)/C=C/c2ccccc2)cc1 1157515 LGDXMRHREPYFGJ-LFIBNONCSA-N 444.535 5.565 0 50 IKAA Cc1ccc(N(CC(=O)Nc2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)cc1C 1169138 QCLMEBDGVSOOBN-UHFFFAOYSA-N 442.968 5.099 0 50 IKAA CCc1ccc(-c2cc(C(=O)N3CCC(Cc4ccccc4)CC3)c3ccccc3n2)s1 2112216 PNJOKMFZFVZUOK-UHFFFAOYSA-N 440.612 6.621 0 50 IKAA FC(F)(F)c1cccc(NC(=S)Nc2ccn(Cc3ccc(Cl)c(Cl)c3)n2)c1 2853229 QCLAGUIIKYCVCG-UHFFFAOYSA-N 445.297 6.066 0 50 IKAA CC(=O)N1c2ccccc2C(c2ccccc2)(c2ccccc2)O[C@@H]1/C=C/c1ccccc1 4012175 DUXSABVZZZUSPH-DUCWWQGGSA-N 431.535 6.401 0 50 IKAA COc1ccc(-c2nc3cc(F)ccc3cc2CN(C(=O)c2ccc(C)s2)C2CC2)cc1 11971087 MJSICYQIIAMZDJ-UHFFFAOYSA-N 446.547 6.224 0 50 IKAA O=C(Nc1cccc(F)c1)[C@H]1CC12CCN(C(=O)Cc1ccc(-c3ccccc3)cc1)CC2 12001987 ZCJVJEHQJHJXSY-RUZDIDTESA-N 442.534 5.303 0 50 IKAA CCOC(=O)[C@@]1(Cc2ccccc2)CCCN(C(=O)Nc2ccccc2C(F)(F)F)C1 14979198 OHRJDTRHYGERON-JOCHJYFZSA-N 434.458 5.125 0 50 IKAA COc1cc(Cl)c([C@H]2Oc3ccccc3[C@H]3CC(c4cccs4)=NN32)cc1OC 15016305 FJAONGRPFCIEFY-VGOFRKELSA-N 426.925 5.661 0 50 IKAA COc1cccc2cc([C@@H]3CC(c4ccccc4)=NN3C(=O)c3ccccc3)c(Cl)nc12 170612464 LPXWYUFPLGZQLP-QFIPXVFZSA-N 441.918 5.888 0 50 IKAA O=C(/C=C/c1ccccc1)N1N=C(c2cccc(Br)c2)C[C@@H]1c1ccccc1 170618418 KKTLMPURWIEMAI-WOOPDLCSSA-N 431.333 5.840 0 50 IKAA C[C@H]1CC[S@](=O)CCN1c1nc(-c2cccs2)nc2scc(-c3ccccc3)c12 253425567 FFMFPVPMSIOAOQ-WNNBVUDTSA-N 439.631 5.434 0 50 IKAA Cc1ccc(OCc2nc(C[S@](=O)Cc3ccc(-c4ccccc4)cc3)cs2)cc1 303384670 YCMJYGXLFXOTQM-SSEXGKCCSA-N 433.598 6.146 0 50 IKAA Cc1cc(C)cc(Oc2cccc(F)c2NC(=O)c2cccc(S(=O)(=O)C(F)F)c2)c1 1875307500 NVZUTTPRMVGKBO-UHFFFAOYSA-N 449.450 5.483 0 50 IKAA Cc1nnc(N2CCC([C@H]3CCCN(C(=O)[C@@H](CC4CCCCC4)C(C)C)C3)CC2)s1 1875336706 LILZUGGSJAPQPR-GOTSBHOMSA-N 446.705 5.544 0 50 IKAA CC(C)CC(=O)Nc1ccc(Cl)c(C(=O)Nc2ccc3nc(-c4cccnc4)[nH]c3c2)c1 1875352398 FOSNHBCKGQXTFD-UHFFFAOYSA-N 447.926 5.515 0 50 IKAA CCN(Cc1cc(C)c(OCc2cccc(C)c2)c(C)c1)C(=O)c1ccc2[nH]c(=N)[nH]c2c1 2325853342 MCFOPHHVUVNZRO-UHFFFAOYSA-N 442.563 5.142 0 50 IKAA O=C(c1cc(-c2ccncc2)nc2c(Cl)cccc12)N1CCN(c2ccccc2F)CC1 1074100 PADNNJGYXZWNRK-UHFFFAOYSA-N 446.913 5.052 0 50 IKAA O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(-c2nc3ccccc3o2)c(O)c1 1208358 LSVOKBHDMJNUOF-UHFFFAOYSA-N 429.259 5.525 0 50 IKAA Cc1ccc(-c2nc3cc(NC(=O)c4ccccc4Br)ccc3o2)cc1Cl 2986121 LOKDQGPUIBFVBV-UHFFFAOYSA-N 441.712 6.471 0 50 IKAA CC#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C 3831129 VKHAHZOOUSRJNA-VBWGZTFCSA-N 429.604 5.407 0 50 IKAA biogenic,in-man Clc1ccc(-c2cs/c(=N\c3cc(Cl)ccc3Cl)n2-c2ccccc2)cc1 8855071 YBMKBIXQLFXHNQ-DAFNUICNSA-N 431.775 7.398 0 50 IKAA COc1ccccc1[C@H]1CCN(Cc2cccn2-c2nccs2)c2ccccc2S1 12242771 RNJCEJNHPSKONB-JOCHJYFZSA-N 433.602 6.186 0 50 IKAA CN(Cc1ccc(OCCNC(=O)c2cccs2)cc1)Cc1cccc2ccccc12 14981443 CQYQKYFTUDRWEM-UHFFFAOYSA-N 430.573 5.342 0 50 IKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CCC(C)C)[C@H](c3ccc(O)cc3)C2=C1O 409415521 NIGNWXPHQOVZGY-QHCPKHFHSA-N 429.520 5.243 0 50 IKAA CC(C)c1nc(N2CCC3(CCC3)[C@H](CNC(=O)[C@@H]3CC34CCC4)C2)cc(C(C)(C)C)n1 1875338032 MEKCZCQAMFRDSR-UXHICEINSA-N 438.660 5.201 0 50 IKAA Cc1c(Cl)nc(CC(C)C)[nH]c1=NC[C@H]1CCCCN(C(=O)C23CCC(CC2)CC3)C1 1875338295 SEFMFIPJTWAHHK-ABGUIGEDSA-N 447.067 5.070 0 50 IKAA COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)COc2c(C)cc(C)cc2C)cc1 1103808 UKVPSUGXSPUMNK-UHFFFAOYSA-N 443.499 5.615 0 50 IKAA CC[C@@H](Oc1ccccc1)C(=O)Nc1ccc(C)cc1NC(=O)[C@@H](CC)Oc1ccccc1 1115180 FNDNFNGDOOWAOK-JWQCQUIFSA-N 446.547 5.587 0 50 IKAA Cc1c(NC(=O)c2ccccc2SCc2ccccc2)c(=O)n(-c2ccccc2)n1C 1141180 NCBGVQSPAZNJCU-UHFFFAOYSA-N 429.545 5.029 0 50 IKAA O=C(Nc1ccc(C(=O)OCC(=O)c2ccc(Cl)cc2Cl)cc1)c1ccccc1 1172531 JJGYKKHAFBIQDD-UHFFFAOYSA-N 428.271 5.285 0 50 IKAA COC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C 1234064 XCWLUBXIVHAZQZ-QHCPKHFHSA-N 445.625 5.119 0 50 IKAA Cc1nn(Cc2cccc3ccccc23)c(C)c1NC(=O)c1ccc(Br)cc1 2764378 LYMZFTWDGYTQLZ-UHFFFAOYSA-N 434.337 5.716 0 50 IKAA COc1ccc([C@H](CC(=O)c2ccc(Cl)cc2)Nc2ccc(Br)cc2)cc1 2873391 RMVXVKMIFYWALM-NRFANRHFSA-N 444.756 6.537 0 50 IKAA COc1ccc(-c2csc(NC(=S)NC(=O)c3ccc(-c4ccccc4)cc3)n2)cc1 2998833 FUNBGMKZBSSHRY-UHFFFAOYSA-N 445.569 5.613 0 50 IKAA Cc1nc(C)c(CN2CCC(C(=O)Nc3cccc(-c4cccc(F)c4)c3)CC2)nc1C 12373792 IZVTXXKZGRTKDN-UHFFFAOYSA-N 432.543 5.059 0 50 IKAA C[C@H](NC(=O)c1sc2nc(-c3ccncc3)ccc2c1N)C12CC3CC(CC(C3)C1)C2 12383187 GNGHIFVIGWOFLF-NGVVTVSOSA-N 432.593 5.275 0 50 IKAA Fc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4cccs4)=NN32)cc1 13616691 RNVLEJUOJYSRFI-PXNSSMCTSA-N 429.314 5.892 0 50 IKAA Cc1ccc(-c2cc(C(=O)Nc3nnc(CC(C)(C)C)s3)c3ccccc3n2)cc1C 13989185 GTSMEJWLOJTILO-UHFFFAOYSA-N 430.577 6.211 0 50 IKAA CCOc1ccc(NC(=O)/C(=C\c2ccccc2Cl)NC(=O)c2ccc(C)cc2)cc1 16675836 OMRYYXPJABOLSX-XQNSMLJCSA-N 434.923 5.457 0 50 IKAA O=C(N[C@@H](Nc1nc2ccc(Cl)cc2s1)C(Cl)(Cl)Cl)c1ccccc1 19893061 LKWSJGYVRZPQPN-AWEZNQCLSA-N 435.163 5.488 0 50 IKAA Brc1ccc(Nc2ncnc3sc4c(c23)CCCC4)c(Br)c1 22017041 PZTNFOYJBMAQIN-UHFFFAOYSA-N 439.176 5.839 0 50 IKAA CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)Nc1nnc(-c2ccc(OC(F)F)cc2)s1 1775975399 IFFBXWNCBMSSLA-PWSUYJOCSA-N 434.295 5.336 0 50 IKAA CC(=O)Nc1sc(NC(=O)[C@H]2[C@H](C=C(Cl)Cl)C2(C)C)nc1-c1cccs1 1775976913 RDYZYCNSQUYOFK-JOYOIKCWSA-N 430.382 5.360 0 50 IKAA COc1cc(OC)cc(C(c2c[nH]c3ccc(OC)cc23)c2c[nH]c3ccc(OC)cc23)c1 2084329470 LKNFWEGCLMOPJS-UHFFFAOYSA-N 442.515 5.864 0 50 IKAA O=C(NCc1cc2cc(Cl)ccc2[nH]1)c1cccc(COc2ccc(Cl)cc2)c1 651280 PCEODVKTMGECNO-UHFFFAOYSA-N 425.315 5.984 0 50 IKAA Cc1c(NC(=O)c2cc(Br)ccc2Cl)cccc1-c1nc2ccccc2[nH]1 1172571 ALDWHNBKLYDMPW-UHFFFAOYSA-N 440.728 6.207 0 50 IKAA Cc1ccc(C)c(NC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)c1 1193992 HWOGQFJXCARILR-UHFFFAOYSA-N 442.968 5.099 0 50 IKAA O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)NC1CCCCC1 1437035 RKGHJCVNXGKBSF-UHFFFAOYSA-N 426.973 5.129 0 50 IKAA O=C(Nc1ccc2nn(-c3cccc4ccccc34)nc2c1)c1ccc(Br)o1 2316239 AQWYYUSQNKGEPP-UHFFFAOYSA-N 433.265 5.182 0 50 IKAA COc1cc(OC)c(NC(=S)Nc2ccc(Br)cc2Cl)cc1Cl 2857514 YLTMYQJKFUDRHL-UHFFFAOYSA-N 436.158 5.582 0 50 IKAA O=C(CSCc1ccc(Br)cc1)Nc1cc(C(F)(F)F)ccc1Cl 2871901 IGAPZOWWUCOVSR-UHFFFAOYSA-N 438.696 5.993 0 50 IKAA Cc1cccc(C)c1-c1cc(-c2ccccc2)cc(-c2c(C)cccc2C)c1Br 3121941 ZIKUJUIXXTZGDW-UHFFFAOYSA-N 441.412 8.684 0 50 IKAA Cc1nc2sc(C(=O)N(Cc3ccccc3)Cc3ccccc3)c(N)c2c(C)c1Cl 3627163 VORFITDUFQIXGM-UHFFFAOYSA-N 435.980 5.991 0 50 IKAA Cc1cc(C)c(NC(=S)N[C@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)c(C)c1 8687354 GMUWTCFDEBOQKF-KRWDZBQOSA-N 444.815 5.025 0 50 IKAA C[C@@H]1C[C@@H](C)CN(c2oc(-c3ccccc3F)nc2S(=O)(=O)c2ccc(Cl)cc2)C1 8828317 YQGDYRQQMFBRQC-HUUCEWRRSA-N 448.947 5.449 0 50 IKAA O=C(O)c1ccc(NC(=O)c2ccc(Cl)cc2)c(NC(=O)c2ccc(Cl)cc2)c1 8916206 SFOCFZFXOIQRRL-UHFFFAOYSA-N 429.259 5.196 0 50 IKAA O=C(c1cc(COc2cccc3cnccc23)on1)N1CCC(Cc2ccccc2F)CC1 11934767 XPMYMAPEBYGQMB-UHFFFAOYSA-N 445.494 5.036 0 50 IKAA O=C(NCCC(c1ccccc1)c1ccccc1)[C@H]1CC12CCN(Cc1cccnc1)CC2 12099877 BQFRFDJMHNSHKM-HHHXNRCGSA-N 439.603 5.022 0 50 IKAA Cc1ccc2cc(CN(C(=O)c3ccc4c(c3)OCO4)C3CC3)c(-c3cccs3)nc2c1 12218804 OCJJZBFYCQZDKB-UHFFFAOYSA-N 442.540 5.805 0 50 IKAA O=C(O)C[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(OCc2ccccc2)cc1 12376530 LXCIGJBTZFOJQN-AHRSHGDUSA-N 433.548 5.114 0 50 IKAA COc1cc(/C=C/c2ccc3cccc(OCc4ccccc4)c3n2)ccc1OC(C)=O 12380026 MNBXCJIIYKBQQK-SDNWHVSQSA-N 425.484 5.918 0 50 IKAA CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)Cn1c(COc2ccccc2)[n+](C)c2ccccc21 12385079 HACNGQQLOZYIEB-LFAGZIFBSA-N 435.588 5.049 0 50 IKAA biogenic O=C(NC[C@H]1CCCN(C(=O)CSc2ccccc2)C1)c1ccc(-c2ccccc2)cc1 15065106 KWYKHMLIPZGMAV-OAQYLSRUSA-N 444.600 5.114 0 50 IKAA CC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)C[C@@H](O)[C@H]1[C@H]2CC[C@]2(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]12 36371548 KDJPNDQOTCHXMI-YDAOJIBBSA-N 446.716 7.010 0 50 IKAA COc1ccc(C2=NN3[C@H](C(=O)c4ccc(C)cc4)Oc4ccc(Cl)cc4[C@H]3C2)cc1 245380073 QHOASVHSWVUMND-RDGATRHJSA-N 432.907 5.410 0 50 IKAA COc1ccccc1[C@@H]1[C@H]2CCCC[C@]2(O)CCN1C(=O)/C=C/c1ccc(C(C)C)cc1 250567156 FPVFEIBTNZKHAV-ABQHBKHJSA-N 433.592 5.727 0 50 IKAA Cc1ccc(SCc2ccc(C(=O)NC3CCN(Cc4cccs4)CC3)o2)cc1 825180623 NXMBOAVOKIQKBB-UHFFFAOYSA-N 426.607 5.336 0 50 IKAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](OC(=O)CCN5CCCCC5)CC[C@@]43C)[C@@H]1CCC2=O 1772492589 DCJVKINJRHKIHH-ZCBZUAJOSA-N 429.645 5.386 0 50 IKAA CCc1ccc(-c2n[nH]c(S[C@H](C)C(=O)c3ccc(Oc4ccccc4)cc3)n2)cc1 1776006963 BKKWEZSJTGYVKB-QGZVFWFLSA-N 429.545 6.190 0 50 IKAA CC(C)c1noc2nc(-c3ccco3)cc(C(=O)Nc3cccc(Cn4ccnc4)c3)c12 1875253975 NPFXPJPFXMIIQW-UHFFFAOYSA-N 427.464 5.103 0 50 IKAA O=C(O[C@H](c1ccc(Br)cc1)c1ccns1)c1csc2ccccc12 2325874385 KSYZIWZJHHQFAW-GOSISDBHSA-N 430.348 6.067 0 50 IKAA O=C(Nc1ccc([C@H]2CC2(Cl)Cl)cc1)c1ccccc1I 1051534 PUPGVBQUKAKMCM-CYBMUJFWSA-N 432.088 5.205 0 50 IKAA O=C1CCCc2oc3c(cc(NS(=O)(=O)c4cccc5ccccc45)c4ccccc43)c21 1111374 YELUXQPWIMEQLP-UHFFFAOYSA-N 441.508 6.059 0 50 IKAA Cc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)COc1ccccc1 1181362 JYHSFMSLDMWXRX-UHFFFAOYSA-N 433.558 5.164 0 50 IKAA Cc1c(Cl)cccc1NP(=O)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1 2595172 QTGNVTTUARCUPV-UHFFFAOYSA-N 442.666 7.633 0 50 IKAA Clc1ccccc1CSc1nnc2c3ccccc3n(CCc3ccccc3)c2n1 2784403 VBELRPWZPHWBAR-UHFFFAOYSA-N 430.964 6.168 0 50 IKAA COc1c(Cl)cc(Cl)cc1[C@@H](Nc1ccccc1)P1(=O)OCC(C)(C)CO1 2810199 RAVBYZKZNMDXHZ-SFHVURJKSA-N 430.268 6.379 0 50 IKAA Cc1ccc(OCCOc2ccc(/C=C3/N=C(c4ccc(F)cc4)OC3=O)cc2)cc1C 2822507 MINYOEROMNVCRM-LFVJCYFKSA-N 431.463 5.245 0 50 IKAA O=C1OC(c2ccccc2)=N/C1=C/c1cc(Br)ccc1OC(=O)c1ccccc1 2979067 XQGFYKDVPYEVMQ-XMHGGMMESA-N 448.272 5.013 0 50 IKAA CC(C)c1ccc(NC(=O)c2cc(S(=O)(=O)N(C)C3CCCCC3)ccc2F)cc1 3024819 GBJRSUFYVVHNHN-UHFFFAOYSA-N 432.561 5.155 0 50 IKAA O=S(=O)(c1ccc(Cl)cc1)c1nc(/C=C/c2ccccc2)oc1N1CCCCC1 6143189 LNYPZLRATPDSTF-NTEUORMPSA-N 428.941 5.322 0 50 IKAA COc1ccc(C(=O)Nc2cc3nn(-c4ccc(Cl)cc4)nc3cc2C)cc1Cl 12352438 KLWZVXJJWFOKQU-UHFFFAOYSA-N 427.291 5.297 0 50 IKAA Cc1c(Cl)cccc1NC(=S)Nc1ccn(Cc2ccc(Cl)cc2Cl)n1 13329385 LLVDROOYOOLCRJ-UHFFFAOYSA-N 425.772 6.009 0 50 IKAA CCc1cccc(CC)c1NC(=O)CSc1nnc(Cc2ccc(Cl)cc2)n1CC 19637606 ZPPBNKBWCBQXEV-UHFFFAOYSA-N 443.016 5.398 0 50 IKAA Clc1cc(Cl)c2c(c1)[C@H]1CC(c3ccc4ccccc4c3)=NN1[C@@H](c1ccccc1)O2 25577277 BLUZJURWLHNTCL-AOYPEHQESA-N 445.349 7.389 0 50 IKAA CCOC(=O)c1c(C2=NNc3cc(Cl)c(Cl)cc3N2O)sc2c1CCCC2 25781651 YWOITUBGHNKBQJ-UHFFFAOYSA-N 426.325 5.093 0 50 IKAA CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3C(=O)C[C@]12C 257347816 VHWDKHQGPSRJLD-DHCAPEEBSA-N 436.592 5.639 0 50 IKAA COc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2onc3c2CCCC3)cc1C 426388103 BAEKITOSGIREDL-VWLOTQADSA-N 441.531 5.140 0 50 IKAA O=C(CCc1ccc(OC(F)F)cc1)N1CCCC[C@H]1c1ncc(-c2cccc(F)c2)[nH]1 498236845 LTJYBLMICVTVGT-NRFANRHFSA-N 443.469 5.504 0 50 IKAA C[C@H]1[C@H](C)CC[C@]2(C)[C@H](O)C[C@]3(C)C4=CC[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@@H]12 1772820487 RSBGODIKJNCIHA-OLLVZKODSA-N 442.728 6.996 0 50 IKAA COc1cccc(C(=O)N2c3ccc(OC)cc3-c3c(ssc3=S)C2(C)C)c1 1073254 XCZQINQQULDHAG-UHFFFAOYSA-N 429.588 6.119 0 50 IKAA Cc1cc2ncn(C[C@H](O)COc3ccc4cc(Br)ccc4c3)c2cc1C 1111347 JUPNWGYYXTZJLF-IBGZPJMESA-N 425.326 5.009 0 50 IKAA Cc1c(NC(=S)NC(=O)c2oc3ccccc3c2C)cccc1-c1nc2ccccc2o1 1175876 ZDSKXIQTTVMOTP-UHFFFAOYSA-N 441.512 5.985 0 50 IKAA O=C(COc1ccc2oc(-c3ccccc3)cc(=O)c2c1)Nc1cccc(C(F)(F)F)c1 1977968 RNUZQEBHTJSBLE-UHFFFAOYSA-N 439.389 5.496 0 50 IKAA Cc1c(Cl)cccc1N[C@H](CC(=O)c1ccccc1)C(=O)OCC(=O)c1cccs1 2819449 KECUFURCSTZLKS-LJQANCHMSA-N 441.936 5.190 0 50 IKAA CC(C)c1ccc(N[C@@H](c2ccc(Br)cc2)[P@]2(=O)OCC[C@@H](C)O2)cc1 2895758 UEIQKGORCSFFPI-IXWFPJNJSA-N 438.302 6.702 0 50 IKAA CCc1cccc(C)c1N(C(=O)CSc1nc2cc(Cl)ccc2[nH]1)[C@@H](C)COC 9408862 GNBPPQHYTGZHBO-HNNXBMFYSA-N 431.989 5.247 0 50 IKAA CCC12CN3CC(CC)(CN(C1)C3c1c(C)n(Cc3ccccc3)c3ccccc13)C2=O 19325108 PBOCFORCZLHBKW-UHFFFAOYSA-N 427.592 5.003 0 50 IKAA O=P(Oc1ccccc1)(Oc1ccccc1)[C@@H](NCc1ccccc1)c1ccccc1 19782233 PIMLGEPMMPLVQH-AREMUKBSSA-N 429.456 6.826 0 50 IKAA CC(=O)c1cccc(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@@H]2[C@H](c2ccccc2)N3)c1 101042007 AEJLDPWRBAZTBC-DHYWSWINSA-N 436.555 6.438 0 50 IKAA C[Si](C)(CC[C@H]1C[C@H]2C=C[C@H]1C2)c1ccc([Si](C)(C)CC[C@H]2C[C@H]3C=C[C@H]2C3)cc1 247534679 QALLAEJZRWYAHS-FRSCJGFNSA-N 434.816 6.722 0 50 IKAA CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@]2(C)[C@@H]3CC[C@@H]2[C@H](C)CCCC(C)C)CC1=O 257346683 JRLVDQSYDDODPL-CCQTVEEASA-N 444.700 7.218 0 50 IKAA Fc1ccc(Oc2ccc(Cl)c(Cl)c2)c([C@@H]2CCCN2c2cncc(Cl)n2)c1 299803940 LSYXANSTDOHMRX-KRWDZBQOSA-N 438.717 6.710 0 50 IKAA Brc1ccc2c(c1)C1(c3cc(Br)ccc3-2)C2CC3CC(C2)CC1C3 1857775615 GBYFBOKDJPIZNO-UHFFFAOYSA-N 444.210 6.934 0 50 IKAA Cc1cccnc1N(C(=O)c1cc2c(s1)CCCC2)C(=O)c1cc2c(s1)CCCC2 624206 SXAHVQBCHXBOLB-UHFFFAOYSA-N 436.602 5.758 0 50 IKAA O=C(Nc1ccc(Cc2ccc(NC(=O)Nc3cccnc3)cc2)cc1)Nc1cccnc1 640690 KMGCWLZVNNGAJT-UHFFFAOYSA-N 438.491 5.355 0 50 IKAA COc1ccc(-c2nc3cc(NC(=O)COc4ccc(C)cc4C)ccc3o2)cc1Cl 722724 ZSTZVERQYWBVDC-UHFFFAOYSA-N 436.895 5.791 0 50 IKAA Cc1cc(C)nc(SCC(=O)N2c3ccccc3Sc3ccc(C(F)(F)F)cc32)n1 985201 GGIPQKXLGISVCM-UHFFFAOYSA-N 447.507 6.034 0 50 IKAA C[C@@H](C(=O)Nc1ccc(Oc2ccc(C(C)(C)C)cc2)cc1)N1C(=O)c2ccccc2C1=O 991750 RXTPLTYKRYCGMZ-KRWDZBQOSA-N 442.515 5.400 0 50 IKAA CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccccc3F)c2C(=O)N2CCCC2)C1 1172354 HGDRCMFWRJXTJK-HNNXBMFYSA-N 428.573 5.527 0 50 IKAA C[C@@H](NC(=O)c1ccn(COc2ccc(C(C)(C)C)cc2)n1)c1cccc(-n2cccc2)c1 2805347 KYWVLSYUFPBCMV-HXUWFJFHSA-N 442.563 5.499 0 50 IKAA CCSc1nnc2c(n1)O[C@H](c1ccccc1Cl)Nc1ccc(Br)cc1-2 2822141 XXMAKLCSYHOMKJ-MRXNPFEDSA-N 449.761 5.570 0 50 IKAA Cc1ccc([C@H](CC(=O)c2ccc(Br)cc2)[C@H]2CCCCCCC2=O)cc1 4531609 NBFXIWLPQNJIRE-YADHBBJMSA-N 427.382 6.654 0 50 IKAA Cc1nn(Cc2cccc3ccccc23)c(C)c1NC(=O)CC12CC3CC(CC(C3)C1)C2 5677879 LVZKOHSROFEFJQ-UHFFFAOYSA-N 427.592 6.246 0 50 IKAA COc1cccc(-c2ccccc2NC(=O)C2CCN(Cc3cccc(C(C)=O)c3)CC2)c1 11662444 MSPQKFCHQISMMO-UHFFFAOYSA-N 442.559 5.416 0 50 IKAA Cc1ccn(CCC(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2c2c(F)cccc2Cl)n1 12204859 OMQODJQVBHVSON-DEOSSOPVSA-N 436.918 5.030 0 50 IKAA C/C(=C\c1ccco1)CN1CCC(Oc2cc(Cl)ccc2C(=O)N2CCCCC2)CC1 15073904 SWVMQQLFSZYWJP-KNTRCKAVSA-N 442.987 5.506 0 50 IKAA O=C(Oc1ccc(C2N(Cc3ccccc3)CCN2Cc2ccccc2)cc1)c1ccccc1 19300094 WKDVFQJAMQIJQN-UHFFFAOYSA-N 448.566 5.922 0 50 IKAA Fc1ccc(-n2cc(CN3CCC[C@@H](c4[nH]ncc4-c4c(F)cccc4F)C3)cn2)cc1 19794967 CLJRWMKVSMLGHD-QGZVFWFLSA-N 437.469 5.059 0 50 IKAA COc1ccc2[nH]c3c(c2c1)CCN(C(=O)Nc1cccc(Cl)c1)[C@H]3c1ccccc1C 20607294 JFAZAZHEYMBDMO-VWLOTQADSA-N 445.950 6.318 0 50 IKAA O=C(c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12)N1CCC[C@H]1c1cccc(F)c1 21791357 PKNARFDHZPRCQQ-KRWDZBQOSA-N 444.388 5.125 0 50 IKAA CC1(C)CC(O)=C[C@@]2(C1)Oc1c(Cl)cc(Cl)cc1[C@@H]1CC(c3ccccc3)=NN12 100729060 HCTSMTJNYAKKHU-REWPJTCUSA-N 429.347 6.495 0 50 IKAA COC(=O)c1c(-c2ccc3ccccc3c2)csc1NC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O 245226275 NPOSEQSFOMKTER-QGZVKYPTSA-N 449.528 5.040 0 50 IKAA COC(=N)c1ccc2c(c1)[C@@](C)(c1ccc(Cl)cc1)CC(C)(C)N2Cc1ccccc1 1848442940 PLRLISVTKQAVOF-HHHXNRCGSA-N 432.995 6.807 0 50 IKAA Cc1ccc(NC(=O)N[C@H](c2ccccc2)[C@@H]2C[C@@H]2c2ccccc2Br)cc1 1875318134 NHMWHGZIZBLPBF-MQSCRBSSSA-N 435.365 6.424 0 50 IKAA O=C(Nc1ccc(-c2n[nH]c(-c3ccccc3)n2)cc1)c1ccc(Nc2cccnc2)cc1 1875353000 TWAWVHJROGNIHV-UHFFFAOYSA-N 432.487 5.530 0 50 IKAA COc1ccc(-c2nnc(SCC(=O)c3ccc(Cl)cc3)n2-c2ccccc2)cc1 643988 LQNNPQXVGGRVOV-UHFFFAOYSA-N 435.936 5.571 0 50 IKAA O=C(Nc1cccc(-c2nc3cc(NC(=O)C4CCCCC4)ccc3o2)c1)C1CCCCC1 671688 YYIKDLKCWXBHPQ-UHFFFAOYSA-N 445.563 6.532 0 50 IKAA O=C(Nc1ccc2oc(-c3cccc4c(Br)cccc34)nc2c1)c1ccco1 841575 DVKDFGIGUYZRBA-UHFFFAOYSA-N 433.261 6.256 0 50 IKAA C[C@@H]1C[C@@H](N(C(=O)c2ccco2)c2ccccc2)c2ccccc2N1C(=O)c1ccco1 844601 MYKQEFFQJACTID-XMSQKQJNSA-N 426.472 5.700 0 50 IKAA COc1ccc(CN(CC[C@H](c2ccc(OC)cc2)[C@H]2CCOC(C)(C)C2)C(C)=O)cc1 856811 JZJXLQRTVTVFDE-JYFHCDHNSA-N 439.596 5.431 0 50 IKAA biogenic CC1(C)Cc2c(sc3nc(SCc4ccccc4)n(Cc4ccccc4)c(=O)c23)CO1 2095388 VMRPVGQIWLHQTB-UHFFFAOYSA-N 448.613 5.650 0 50 IKAA c1ccc(Cc2nc3ccc(Cc4ccc5nc(Cc6ccccc6)oc5c4)cc3o2)cc1 2197469 GHSOGPYUELXNOB-UHFFFAOYSA-N 430.507 6.741 0 50 IKAA Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2)c(C)c1 2838260 GRCCIBJHXJUVRL-UHFFFAOYSA-N 446.551 5.729 0 50 IKAA CCCOc1ccc(C(=O)Nc2cc3nn(-c4ccc(OCC)cc4)nc3cc2C)cc1 2938788 MZLXBNCGNXVNAS-UHFFFAOYSA-N 430.508 5.169 0 50 IKAA CC(C)c1ccc(/C=C/C(=O)Nc2ccc(I)cc2Cl)cc1 2995724 UPCSUCVPZSORFW-BJMVGYQFSA-N 425.697 5.720 0 50 IKAA O=C([C@H]1CCCN(Cc2cccc(Oc3ccccc3)c2)C1)N1CCc2ccccc2C1 5650093 BFSXUYWOVSCLNN-VWLOTQADSA-N 426.560 5.276 0 50 IKAA O=C(NCC12CC3CC(CC(C3)C1)C2)c1cnn2c1N[C@@H](c1ccco1)C[C@H]2C(F)(F)F 12374898 PHVXLAKSMKFXKE-SMYPPPGRSA-N 448.489 5.083 0 50 IKAA Cc1cccc(NC(=S)Nc2nn(Cc3ccc(Cl)c(Cl)c3)cc2Cl)c1C 13329433 QSQTXXSWBZTHAD-UHFFFAOYSA-N 439.799 6.317 0 50 IKAA Sc1nnc(CSCc2ccc(Cl)cc2Cl)n1-c1ccc2c(c1)OCCO2 19631359 NKABBBGUTVGIDS-UHFFFAOYSA-N 440.377 5.067 0 50 IKAA CSCC[C@@H](NC(=O)c1nc(C)sc1Cc1ccccc1)c1nc2ccccc2[nH]1 223235296 ZWEXAFZOKZXAJO-LJQANCHMSA-N 436.606 5.143 0 50 IKAA C[C@@H]1[C@H](c2ccccc2)[C@@H](C(=O)c2ccccc2)CN(C2CCCCC2)[C@H]1c1ccccc1 245309142 BPODYCZWRPAIBO-OQTWNIQDSA-N 437.627 7.295 0 50 IKAA C[C@]12CC[C@H](O)CC1=CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](O)/C(=C\c3ccc(Cl)cc3Cl)C[C@H]12 253596681 UVKLEPAXPBFJMQ-DNJTTZRJSA-N 447.446 6.671 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C[C@H](O)[C@H]3[C@H]2CC[C@]2(C)[C@@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1 257356770 KDJPNDQOTCHXMI-PAFBRNEESA-N 446.716 7.010 0 50 IKAA CCc1cccc(C)c1NC(=O)[C@H](C)Oc1ccc(C(=O)Nc2cccc(C)c2C)cc1 937757 CZEIQYUOSGRWGO-FQEVSTJZSA-N 430.548 5.833 0 50 IKAA CCOc1ccc2c(=O)c(Oc3ccccc3Br)c(C(F)(F)F)oc2c1 946549 GBEQEPZTLYXTHP-UHFFFAOYSA-N 429.188 5.765 0 50 IKAA O=C(Nc1ccc(NC(=O)c2sc3cc(Cl)ccc3c2Cl)cc1)c1ccco1 1076034 GQMVKUKOQVEKDD-UHFFFAOYSA-N 431.300 6.306 0 50 IKAA O=C(NC(=S)Nc1cc(-c2nc3ccccc3o2)ccc1Cl)c1ccccc1F 2438887 IYCRCRVGCVKDNK-UHFFFAOYSA-N 425.872 5.414 0 50 IKAA CCCCOC(=O)c1ccc(NC(=O)c2ccc(COc3cccc(Cl)c3)o2)cc1 2760826 CBQVVKNRZUQSIX-UHFFFAOYSA-N 427.884 5.721 0 50 IKAA CCOc1ccccc1CN(CCc1ccc2c(c1)OCO2)Cc1ccc(OC)c(OC)c1 2768807 RGNGRMFUMDTHLB-UHFFFAOYSA-N 449.547 5.076 0 50 IKAA biogenic Cc1cccc(C(=O)Nc2ccc(NC(=O)/C=C/c3ccc(Cl)cc3Cl)cc2)c1 2968557 MXUFGJYEUBOYKO-WUXMJOGZSA-N 425.315 6.206 0 50 IKAA FC(F)(F)Oc1ccc(Nc2nc(Cl)c(C(F)(F)F)c(Cl)c2Cl)cc1 3618925 HWXHDYOTOWBDRE-UHFFFAOYSA-N 425.543 6.703 0 50 IKAA COc1cccc(CNCC[C@@H]2CCC(=O)N2[C@@H](Cc2ccccc2)c2ccccc2)c1 11963331 BQWYVFWSQAYIOP-BDYUSTAISA-N 428.576 5.150 0 50 IKAA CC[C@H](Nc1ncnc2sc(C(=O)NCc3cccc(C)n3)c(C)c12)c1cccs1 14968331 YPDRZLASRASTFK-INIZCTEOSA-N 437.594 5.258 0 50 IKAA COc1ccc(NC(=O)CC[C@H]2CCCN(C(=O)c3ccc4oc(C)cc4c3)C2)c(C)c1 15069225 LIDZDESWRSUGOB-LJQANCHMSA-N 434.536 5.329 0 50 IKAA Cc1oc(-c2cccc(C(F)(F)F)c2)nc1CN(C)[C@@H](C)c1ccc2c(c1)OCCO2 15080111 ITBHFUODFCAARB-AWEZNQCLSA-N 432.442 5.633 0 50 IKAA c1ccc(N[C@H]([C@H](Nc2ccccc2)n2nnc3ccccc32)n2nnc3ccccc32)cc1 18322955 SPFMPCBCDSGWKT-WMPKNSHKSA-N 446.518 5.098 0 50 IKAA Cc1cccc(C)c1-n1nnnc1C1(NCCc2c(C)[nH]c3ccccc23)CCCCC1 19848393 YDDTXHJKLNMKBF-UHFFFAOYSA-N 428.584 5.061 0 50 IKAA in-vitro O=C(O)CCCCCCCCCCCNC(=O)OCC1c2ccccc2-c2ccccc21 25760069 HVGIKYAQSSNFCH-UHFFFAOYSA-N 437.580 6.511 0 50 IKAA Cc1cc(C)c(C2=C(P(C3CCCCC3)C3CCCCC3)c3ccccc3C2)c(C)c1 205945892 BIAKJWCIXGNYNJ-UHFFFAOYSA-N 430.616 9.184 0 50 IKAA Cc1nn2c(=O)cc(CN(Cc3c(F)cccc3Cl)[C@@H]3CCC[C@@H](C)[C@H]3C)nc2s1 230094562 NBVDQWMITURYPV-ARGWCVDVSA-N 448.995 5.079 0 50 IKAA C[C@@H]1CCc2c(sc(NC(=O)CN3CCCC[C@H]3C)c2C(=O)Nc2ccccc2F)C1 239235612 WHUDWKMLMXDFHW-HZPDHXFCSA-N 443.588 5.077 0 50 IKAA Cc1ccc(NC(=O)Cc2ccc(OCc3ccccn3)cc2)c(-c2nc(C3CC3)no2)c1 752816970 JWXQZTNWUGDODH-UHFFFAOYSA-N 440.503 5.078 0 50 IKAA O=C(c1ccc(F)cc1)c1oc2ccccc2c1NC(=O)[C@@H]1C[C@@H]1c1ccc(Cl)cc1 1775978135 ZYIUEJKNDVJMKQ-WOJBJXKFSA-N 433.866 6.199 0 50 IKAA O=C(C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1cc(Cl)ccc1Cl 814249 UPEIJRLHUXDUII-CQSZACIVSA-N 435.254 5.454 0 50 IKAA CCC(=O)Nc1cc(C(=O)O[C@@H](C(=O)c2ccc(C)c(C)c2)c2ccccc2)ccc1C 1118901 UPMROPRBEHBOGF-AREMUKBSSA-N 429.516 5.741 0 50 IKAA Clc1ccccc1[C@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3ccccc3)=NN21 9041159 PNKZDRRWOMOFFK-RBBKRZOGSA-N 439.740 6.345 0 50 IKAA Cc1ccc([C@H](C)CCN2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)o1 11840999 JZSGIQZGRJVATD-OAQYLSRUSA-N 448.611 5.577 0 50 IKAA Cc1ccccc1-c1ccc(CN2CCOc3ccc([C@@H](O)c4cccnc4)cc3C2)cc1 12152215 OJAQRYUDRSIYCQ-GDLZYMKVSA-N 436.555 5.533 0 50 IKAA Cc1ccccc1-c1ncc(CN[C@H]2CC(C)(C)Cc3c2cnn3-c2ccc(F)cc2)cn1 12706140 DXZFRGGMOHZZNN-DEOSSOPVSA-N 441.554 5.580 0 50 IKAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)NCCCCc1ccccc1 17102724 VDCOMMPMLCLWMR-UHFFFAOYSA-N 438.618 5.901 0 50 IKAA COc1ccc(-c2nn(-c3ccccc3C)cc2CN2CCC[C@H]2c2nonc2C)cc1F 20534701 VHMUNXQGAXKXJM-QFIPXVFZSA-N 447.514 5.024 0 50 IKAA COCCCn1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3cccc4ccccc34)nc21 20605500 YZNMVJSKUFGSMI-UHFFFAOYSA-N 427.476 5.248 0 50 IKAA Cc1ccccc1-c1ncc(CN2CCc3c([nH]c4ccccc34)[C@H]2c2cccc(O)c2)cn1 23338469 FNYAVEOWBSKJFG-MUUNZHRXSA-N 446.554 5.787 0 50 IKAA CC(C)=CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1CC3 53684054 CAHGCLMLTWQZNJ-RGEKOYMOSA-N 426.729 8.479 0 50 IKAA biogenic,in-vivo C[C@H](Sc1nncn1C(C)(C)C)c1nc2cc(Cl)ccc2n1Cc1ccccc1 170620702 DPYUZPKMMYKBQV-HNNXBMFYSA-N 425.989 5.938 0 50 IKAA CC(C)c1noc(Cc2ccc(NC(=O)c3cccc(Br)c3Cl)cc2)n1 225617033 VZJBAPYNMPWCDR-UHFFFAOYSA-N 434.721 5.452 0 50 IKAA Oc1cccc(-c2nc(-c3ccc(Oc4ncc(C(F)(F)F)cc4Cl)cc3)no2)n1 253536322 SNPDNIUDIBOKPQ-UHFFFAOYSA-N 434.761 5.364 0 50 IKAA COC1(OC)CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@@]2(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]32)C1 254743729 GAQBBTSXSYYOIK-PWDBZUGKSA-N 432.733 8.097 0 50 IKAA COc1ccc(N2C(=O)CC[C@@H](c3nc(C4CCCC4)no3)[C@H]2c2ccccc2OC)cc1 904355783 ATSBEQBCDBLYAS-ZJSXRUAMSA-N 447.535 5.396 0 50 IKAA CCOc1ccc([C@@H]2C[C@H]2C(=O)Nc2ccccc2-c2nc(-c3ccc(C)s3)no2)cc1 1775964765 BQVPKGUIOQLAAJ-VQTJNVASSA-N 445.544 5.914 0 50 IKAA COc1ccc(-c2cc(C(=O)N(Cc3cccc4ccccc34)c3ccccn3)no2)cc1 1857799373 ZEVBEVZXLXHXQY-UHFFFAOYSA-N 435.483 5.745 0 50 IKAA O=C(Nc1ccc(O)c(-c2nc3ccccc3s2)c1)[C@@H]1C[C@@H](C2CCCCC2)CCN1 1875352392 FEJYPZWUTRHXQE-UWJYYQICSA-N 435.593 5.556 0 50 IKAA Cc1ccc(C)c(N[C@@H](NC(=O)c2ccc(C(C)(C)C)cc2)C(Cl)(Cl)Cl)c1 2678302 GMMXKHSIYZUCJA-IBGZPJMESA-N 427.803 6.139 0 50 IKAA O=C(Nc1ccc(Br)cc1Br)c1ccc(-c2ccccc2)cc1 2753449 GTPKURVJTFYUQJ-UHFFFAOYSA-N 431.127 6.131 0 50 IKAA CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(-c4ccccc4)cc3)C(=O)[C@@H]12 2956445 IJAAEBPVNRLUHP-IXWSDTCWSA-N 441.530 5.924 0 50 IKAA CCOc1ccc(NC(=O)c2c(NC(=O)c3ccncc3)sc3c2CCCCC3)cc1 3100267 IOENLMCUTOTYCS-UHFFFAOYSA-N 435.549 5.315 0 50 IKAA CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)CC1 4109425 ZWBKFYFMYIHJKT-UHFFFAOYSA-N 427.548 5.055 0 50 IKAA CCCCN1C(=O)CC[C@@H]2CN(Cc3cn(-c4ccccc4)nc3-c3ccccc3)CC[C@@H]21 12038000 NKHINTRRPVLUOT-BVAGGSTKSA-N 442.607 5.152 0 50 IKAA Cc1nn(C)cc1CN(C)Cc1cn(Cc2ccccc2)nc1-c1cc2ccccc2o1 12072433 BCMHLMHYNHHZCY-UHFFFAOYSA-N 425.536 5.019 0 50 IKAA COC(=O)c1cc(C)sc1NC(=O)c1cc(-c2cccc(Cl)c2)nc2ccccc12 17100886 KWVOQRWSSHRYSL-UHFFFAOYSA-N 436.920 5.964 0 50 IKAA Cc1ccc(Cn2nc(C)c3c(C(F)(F)F)cc(-c4ccc5c(c4)OCCO5)nc32)cc1 20605410 MVEVZGQZRYXKMK-UHFFFAOYSA-N 439.437 5.553 0 50 IKAA COc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccc(C)c(C)c3)nc21 20615624 SWFPVZKWTWTWSA-UHFFFAOYSA-N 439.487 5.673 0 50 IKAA Cn1c(CSc2nc3ccccc3s2)nn(CN2CCC[C@H]3CCCC[C@H]32)c1=S 229999417 AWGRFAHOYQYNSJ-NVXWUHKLSA-N 445.683 5.465 0 50 IKAA COc1ccc(C2=NN3[C@H](c4ccc(F)cc4)Oc4ccc(Cl)cc4[C@H]3C2)cc1OC 245238420 NQPPCBDIQANLQL-YKSBVNFPSA-N 438.886 5.739 0 50 IKAA CC(=O)c1cccc(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@H]2[C@H](c2ccccc2)N3)c1 248375016 AEJLDPWRBAZTBC-BUFOOBCNSA-N 436.555 6.438 0 50 IKAA COc1ccc([C@@H](NC(=O)CSc2nnc(-c3ccc(C(C)C)cc3)o2)C2CC2)cc1 488813535 WMIXJQWNEQPHIU-QFIPXVFZSA-N 437.565 5.228 0 50 IKAA Cc1ccc(-c2noc(-c3ccccc3NC(=O)[C@H]3[C@@H](C=C(Cl)Cl)C3(C)C)n2)s1 1775975049 CDUWZMPZVCZIAB-CXAGYDPISA-N 448.375 6.303 0 50 IKAA COc1ccc([C@@H](CC(=O)c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 641499 WGSFPLUFRPUBCH-HSZRJFAPSA-N 428.937 5.445 0 50 IKAA Cc1ccccc1C(=O)Nc1cccc(NC(=O)COc2ccc(Cl)cc2Cl)c1 997320 GHJZVEVFLCCPAX-UHFFFAOYSA-N 429.303 5.572 0 50 IKAA COc1cc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)ccc1NC(=O)C(C)C 1116823 UHFUUTGCGZIQOR-LBPRGKRZSA-N 425.312 5.003 0 50 IKAA Cc1c(OCC(=O)c2ccc(Br)cc2)ccc2c(C(F)(F)F)cc(=O)oc12 1164390 YKCDVBMIPALPEN-UHFFFAOYSA-N 441.199 5.144 0 50 IKAA Cc1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4cccs4)c3)nc2c1 1172736 FJCVHGMTMUIEQO-UHFFFAOYSA-N 427.938 5.645 0 50 IKAA Cc1ccc(N2C(=O)[C@@H]3C(c4ccccc4)(c4ccccc4)[C@]3(c3ccccc3)C2=O)cc1 2177294 MHIKHQCDLHOZJB-VIZCGCQYSA-N 429.519 5.422 0 50 IKAA Cc1cc(I)ccc1NC(=O)[C@@H](C)Sc1ccc(Cl)cc1 2838063 YVEIRUDVOKLCDG-LLVKDONJSA-N 431.726 5.372 0 50 IKAA O=c1oc2cc(OCc3c(F)c(F)c(F)c(F)c3F)c(Cl)cc2c2c1CCCC2 2976792 PPJIZHSYJQLUAI-UHFFFAOYSA-N 430.756 5.600 0 50 IKAA Cc1ccc(N2N=C(c3c(C)cc(C)cc3C)C[C@@H]2c2ccc(Br)cc2)cc1 4528642 LZESEBBQVXTIEY-XMMPIXPASA-N 433.393 7.038 0 50 IKAA O=C1C[C@@H](c2nc3ccccc3n2CCCCOc2ccccc2)CN1c1ccccc1 4978966 FNAMBUCNRIUZTG-OAQYLSRUSA-N 425.532 5.416 0 50 IKAA COc1ccc(C2(CNC(=O)CC(c3ccccc3)c3ccccc3)CCOCC2)cc1 5063974 FUYNPFLBLWKBQJ-UHFFFAOYSA-N 429.560 5.082 0 50 IKAA CC(=O)OC(Cn1c2ccccc2c2ccccc21)Cn1c2ccccc2c2ccccc21 9311199 MUVBMMRVPDLDBU-UHFFFAOYSA-N 432.523 6.534 0 50 IKAA Cc1cc(CN2CCC(Oc3cc(Cl)ccc3C(=O)N3CCCCC3)CC2)oc1C 12076715 PXHHNSWANMWQIF-UHFFFAOYSA-N 430.976 5.219 0 50 IKAA c1ccc(Cn2cc(CN3CCC[C@H]3c3ccccn3)c(-c3ccc4c(c3)OCO4)n2)cc1 12308686 LPOVPYCGQIMYBS-DEOSSOPVSA-N 438.531 5.059 0 50 IKAA COCc1cc(C)nc2sc(C(=O)c3ccccc3)c(NC(=O)c3ccc(OC)cc3)c12 12445350 SIGZLXJKYLUZGA-UHFFFAOYSA-N 446.528 5.243 0 50 IKAA CC(C)Cn1c(S)nnc1-c1cc(C2CC2)nc2c1c(C1CC1)nn2-c1ccccc1 13960957 CFBGUSBNZGCHBP-UHFFFAOYSA-N 430.581 5.379 0 50 IKAA CC(C)n1cc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2c[nH]nc2C2CCCCC2)cn1 20912580 CUXFXCYNHLUNEB-MHZLTWQESA-N 442.611 5.864 0 50 IKAA CN1C[C@@H](c2ccc(-c3ccc(Cl)cc3Cl)o2)[C@@H](C(=O)c2ccc(Cl)cc2)C1 229875873 GYOAHBGWMYFOGR-MSOLQXFVSA-N 434.750 6.435 0 50 IKAA O=C1[C@H]2[C@@H](c3cccc(Cl)c3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(Cl)cc1 229999814 SALBNUSWSPILRS-PWRODBHTSA-N 439.298 5.045 0 50 IKAA COc1ccccc1C[C@H](C)N[C@H](C)C12C[C@H]3C[C@@H](CC(c4ccc(Cl)cc4)(C3)C1)C2 239425824 VHSNVTFEPQVIDE-PDSPRDMRSA-N 438.055 6.796 0 50 IKAA C[C@@H]1C[C@H](CNC(=O)NCCc2ccc(C3CCCCC3)cc2)CN1Cc1ccccc1 1875351574 AXYOLJRQTRDHFG-RCZVLFRGSA-N 433.640 5.487 0 50 IKAA COc1ccccc1[C@@H](NC(=O)c1cnoc1Cc1ccccc1)c1ccccc1Cl 2325825508 SHHBQTBEZYIHFW-DEOSSOPVSA-N 432.907 5.447 0 50 IKAA Cc1ccc2oc(-c3cc(NC(=S)NC(=O)c4cccc(Cl)c4)ccc3O)nc2c1 1413908 KCOXJWWDWNRVPE-UHFFFAOYSA-N 437.908 5.289 0 50 IKAA Cc1ccc(-n2c(SCc3ccc(Cl)c(Cl)c3)nnc2-c2ccncc2)cc1 1744608 DCNOGGHCHPGGSZ-UHFFFAOYSA-N 427.360 6.237 0 50 IKAA CC[C@H](C)c1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccc(Br)cc2)cc1 2189192 QMNWOAUJCAPUMX-QMHKHESXSA-N 435.365 6.734 0 50 IKAA O=c1c2c3c(sc2nc(SCc2cccc(F)c2)n1-c1ccc(Cl)cc1)CCC3 2260110 VUSLAZCWAZUYJD-UHFFFAOYSA-N 442.968 6.021 0 50 IKAA CCN(CC)c1ccc2c(-c3ccccc3C(=O)O)cc(-c3ccc(N(C)C)cc3)[o+]c2c1 2569845 VRRJAIRFGIUABV-UHFFFAOYSA-O 441.551 6.658 0 50 IKAA CCCOc1ccc(C(=O)Nc2ccc(C(=O)N[C@H](C)CCc3ccccc3)cc2)cc1 2841050 NQEZARMNYIBEAM-HXUWFJFHSA-N 430.548 5.479 0 50 IKAA Oc1c(-c2ccccc2)cc2ccccc2c1-c1c(O)c(-c2ccccc2)cc2ccccc12 4565955 UXSXQZYUHXUTTI-UHFFFAOYSA-N 438.526 8.405 0 50 IKAA O=C1C[C@@H](c2nc3ccccc3n2CCCOc2ccccc2)CN1c1ccc(F)cc1 8606458 BODLJCWYIGGXEO-LJQANCHMSA-N 429.495 5.165 0 50 IKAA CO[C@@H](C(=O)Nc1ccnn1C1CCN(Cc2ccc(C(C)C)cc2)CC1)c1ccccc1 12457738 NKYQUQZPFSDXLH-AREMUKBSSA-N 446.595 5.170 0 50 IKAA COc1cc(OC)c(NC(=O)Nc2c(C)nn(Cc3ccccc3F)c2C)cc1Cl 13331363 QMXXJVGTIOFXAA-UHFFFAOYSA-N 432.883 5.002 0 50 IKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2ccc(C)cc2)cc1 13552552 NAAKUXWEAANKQZ-ISKFKSNPSA-N 439.342 6.553 0 50 IKAA Cc1sc(NC(=O)Nc2ccccc2Br)nc1-c1ccc(C(C)(C)C)cc1 13746480 ZREKBPPWXQTYMC-UHFFFAOYSA-N 444.398 6.823 0 50 IKAA CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN([C@H](C)Cc2cc(C)ccn2)CC1 15072907 CJJJPTQWCVUPDN-LJQANCHMSA-N 448.529 5.228 0 50 IKAA O=C(c1cnn2c(C(F)F)cc(-c3ccccc3)nc12)N1CCC[C@H]1c1ccc(F)cc1 21150876 DGNOBDRKPSCCFV-FQEVSTJZSA-N 436.437 5.450 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]2C=C[C@@]2(C)[C@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@H]32)C1 257348024 ASDNAJPPNCFFSI-VXEPYSAHSA-N 442.728 8.061 0 50 IKAA Cc1noc2nc(-c3ccco3)cc(C(=O)NCc3ccc(Oc4cccnc4)c(F)c3)c12 1875252007 MLEGLWQCQPIZDV-UHFFFAOYSA-N 444.422 5.048 0 50 IKAA C[C@@H]1C[C@@H](C)CN(C(=O)c2cc3nc(-c4ccc(Cl)s4)cc(C(F)(F)F)n3n2)C1 653908 PYTOSOQQQQKUPK-GHMZBOCLSA-N 442.894 5.248 0 50 IKAA Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CCC(Cc2ccccc2)CC1 663235 GMPOFZSSHIQTCN-UHFFFAOYSA-N 429.347 6.052 0 50 IKAA CCOc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(Cl)cc4)o3)N(C)C2=S)cc1 1113371 AGEPGTJKXYVTKL-ZHZULCJRSA-N 438.936 5.603 0 50 IKAA COc1ccc(C(=O)COc2ccc3c(=O)c(-c4ccccc4OC)c(C)oc3c2)cc1 1128691 IVJJYONNFHSMNE-UHFFFAOYSA-N 430.456 5.047 0 50 IKAA biogenic CCC(=O)N(CC[C@H](c1ccc(F)cc1)c1ccco1)Cc1ccc(OC)c(OC)c1 1128879 FEPCVPVLNICGGV-OAQYLSRUSA-N 425.500 5.397 0 50 IKAA COc1cc(C=O)c(Br)cc1OCC(=O)N(c1ccccc1)c1ccccc1 1135120 JXJWDMZORCFHGL-UHFFFAOYSA-N 440.293 5.014 0 50 IKAA CCOc1ccc(NC(=O)[C@H](C)Sc2nnc(-c3ccccc3)n2-c2ccccc2)cc1 1143328 ONPVTPBFQOTJEL-SFHVURJKSA-N 444.560 5.452 0 50 IKAA COc1ccc(Cl)cc1Nc1nc(-c2ccc(Cl)cc2Cl)nc2ccccc12 1773015 CPVQTEHMSCYVJE-UHFFFAOYSA-N 430.722 7.009 0 50 IKAA O=C(Oc1ccc(OC(=O)c2ccc(F)cc2)c(C2CCCCC2)c1)c1ccc(F)cc1 1840615 MNYXLWIIIIQNNU-UHFFFAOYSA-N 436.454 6.451 0 50 IKAA O=C(NC(=S)Nc1ccc2oc(-c3ccccc3F)nc2c1)c1ccccc1Cl 2218552 JDZNAUOFDDNTJF-UHFFFAOYSA-N 425.872 5.414 0 50 IKAA Cc1ccc(C(C)C)c(OCC(=O)Nc2cccc(-c3cc4ccccc4oc3=O)c2)c1 2886620 QLVRQPFUUPNVEI-UHFFFAOYSA-N 427.500 5.909 0 50 IKAA COc1ccc(-c2nc3cc(NC(=O)c4oc5ccccc5c4C)ccc3o2)cc1Cl 2972888 DBSSWLKOYGIKGM-UHFFFAOYSA-N 432.863 6.464 0 50 IKAA Cc1ccc(OCC(=O)Nc2ccc3oc(-c4ccc(Cl)c(Cl)c4)nc3c2)cc1 2997974 IDXNTERZROQPMY-UHFFFAOYSA-N 427.287 6.128 0 50 IKAA CSc1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)cc2)c1 3105223 BFWNRBUQJXWHKC-UHFFFAOYSA-N 426.563 5.078 0 50 IKAA CCOc1ccc([C@H]2CC(=O)n3nc(C45CC6CC(CC(C6)C4)C5)nc3S2)cc1OC 8829804 HXURILCBOQNDPH-KBTRNUBCSA-N 439.581 5.031 0 50 IKAA O=C(C[C@@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Cl)cc21)c1ccc(Cl)s1 10058805 AZTUWJJPTYTFCS-QFIPXVFZSA-N 446.355 5.105 0 50 IKAA CC[C@@H](NC(=O)c1csc2nc(-c3ccc(C(F)(F)F)cc3)cn12)c1ccncc1 11818906 IROFBZQZUGRZOA-MRXNPFEDSA-N 430.455 5.358 0 50 IKAA COc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)CCc3cccc(F)c3)C2)cc1Cl 12458100 ZLPMKYPXQJATGT-SFHVURJKSA-N 446.950 5.078 0 50 IKAA COc1ccccc1/C=C/CN1CCc2cc(OC)c(OC)cc2[C@H]1c1cccc(Cl)c1 16672202 HYCPQZQYKGCJMT-ACMAXOTASA-N 449.978 6.027 0 50 IKAA Cc1n[nH]c(C)c1CN(C)Cc1cn(Cc2ccccc2)nc1-c1cc2ccccc2o1 77375196 COHJSSQFIKFEIQ-UHFFFAOYSA-N 425.536 5.317 0 50 IKAA COc1ccc(-c2ccc(-c3cn(C(=O)N4CCCC[C@H]4c4ccccc4)nn3)cc2)cc1 98050683 OEHLNQDRVMDXQD-SANMLTNESA-N 438.531 5.816 0 50 IKAA in-vitro CCOC(=O)/C=C(/C)N1N=C2/C(=C/c3ccc(F)cc3)CCC[C@@H]2[C@@H]1c1ccc(F)cc1 103548070 BYYWEIYBQNVJNG-GDWCMMMKSA-N 436.502 6.028 0 50 IKAA O=C(NCc1noc(-c2ccccc2F)n1)c1ccccc1-c1ccc(C(F)(F)F)cc1 2325853187 GXMBYAACDQXANT-UHFFFAOYSA-N 441.384 5.492 0 50 IKAA Cc1ccc(CN2C(=O)CS[C@@H]2c2cn(-c3ccccc3)nc2-c2ccccc2)cc1 634760 KBVYUYNUCNIYTI-AREMUKBSSA-N 425.557 5.622 0 50 IKAA CC1=C(c2cc(C(=O)Nc3cccc(Cl)c3)nc(NC#N)n2)Sc2ccccc2N1 644786 ZHWKJWOERJCWMV-UHFFFAOYSA-N 434.912 5.182 0 50 IKAA Cc1cc(C)cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)c1 674619 VVMPYOUUBIRYLT-UHFFFAOYSA-N 436.577 5.654 0 50 IKAA Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=O)c1ccc(Br)o1 885938 DWKZOMGIHKSARV-UHFFFAOYSA-N 431.673 6.064 0 50 IKAA Cc1ccc(C)c(NC(=O)c2ccc(OCC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)c1 935798 QWKSCPKZOOANNI-UHFFFAOYSA-N 443.330 5.880 0 50 IKAA Cc1ccccc1-c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(NCc2cccnc2)o1 1052799 FIJLDHYIMVJRBR-UHFFFAOYSA-N 439.924 5.143 0 50 IKAA Clc1ccccc1CSc1nnc(Cn2cnc3ccccc32)n1-c1ccccc1 1127741 YLMTZKQFKAIYFO-UHFFFAOYSA-N 431.952 5.611 0 50 IKAA O=C(c1ccc2c(=O)n(CCC3=CCCCC3)c(=S)[nH]c2c1)N1CCc2ccccc21 1148748 CSMBZBVHMCYHRN-UHFFFAOYSA-N 431.561 5.152 0 50 IKAA COc1ccc(CC(=O)Nc2ccc(O)c(-c3nc4cc(Cl)ccc4o3)c2)cc1OC 1208160 PANHHDGUKMHYRU-UHFFFAOYSA-N 438.867 5.052 0 50 IKAA COc1ccc([C@@H](C)NC(=O)c2cc(-c3ccc(CC(C)C)cc3)nc3ccccc23)cc1 2108357 LQOALXBNDYAYRO-HXUWFJFHSA-N 438.571 6.600 0 50 IKAA CCN(CC)C(=S)Sc1nc(Nc2cccc(C)c2)nc(Nc2cccc(C)c2)n1 2309920 PZFGILPLVHFTJH-UHFFFAOYSA-N 438.626 5.694 0 50 IKAA O=C(C[C@@H](c1ccccc1Br)[C@H]1CCCCCCC1=O)c1ccc(Cl)cc1 2546828 RWFMPPSACVDGKM-UXHICEINSA-N 447.800 6.999 0 50 IKAA CCOc1ccc2c(c1)-c1c(c3c(sc1=S)-c1cccc4cccc-3c14)C(C)(C)N2 2837491 WBNKCXWVGGKQQS-UHFFFAOYSA-N 427.594 8.004 0 50 IKAA Cc1cc(C)n(-c2ccc(C(=O)N3CCC[C@@H](c4[nH]ncc4-c4cccc(F)c4)C3)cc2)n1 11789588 XSDKVDCMMVJOCK-OAQYLSRUSA-N 443.526 5.038 0 50 IKAA Cc1ccc(CNc2ncnc3sc(C(=O)N4CCCC[C@@H]4c4cccnc4)c(C)c23)o1 12128085 CJEZZTBKYSTAFT-LJQANCHMSA-N 447.564 5.276 0 50 IKAA Cc1ccc(S(=O)(=O)NCc2ccc(C(c3ccc(C)o3)c3ccc(C)o3)o2)cc1 12461852 QAQHFCPAORWXMX-UHFFFAOYSA-N 425.506 5.050 0 50 IKAA Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3ccccc3)ccc2Cl)c1 16269245 UKMGEDUIABVWIU-QGZVFWFLSA-N 442.968 5.249 0 50 IKAA CCN1CCC[C@H](NC(=O)c2ccccc2Nc2ccnc3c(C(F)(F)F)cccc23)C1 71770914 UHAUAYGYPVRSST-INIZCTEOSA-N 442.485 5.211 0 50 IKAA CC(C)c1ccc2c(c1)CC[C@@H]1[C@@](C)(CNCc3cccc4ccccc34)CCC[C@@]21C 230153414 JVRGEFPYXCXEQL-OLUZHXLYSA-N 425.660 7.763 0 50 IKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@]4(C)CC[C@@H]32)C1 257349265 MXEWOTISHNVRHW-FLWIWFPOSA-N 440.712 7.982 0 50 IKAA FC(F)(F)c1nc(N2CC[C@H]3CN(Cc4ccc(Cl)s4)C[C@H]32)c2ccccc2n1 1775988491 JSYGDWCVXAYZSJ-BLLLJJGKSA-N 438.906 5.074 0 50 IKAA C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)OCN2C[C@H](C)CC[C@H]12 1857624564 GRMUAQMHJKQVFL-CTQGJTLLSA-N 427.673 5.629 0 50 IKAA Cc1ccc(Sc2ccc(Cl)cc2NC(=O)Nc2ccc(-n3cncn3)cc2)c(C)c1 1875272768 NNAQYYWYVOITIT-UHFFFAOYSA-N 449.967 6.333 0 50 IKAA O=C(N[C@H](c1ccccc1)C12CC3CC(CC(C3)C1)C2)c1cnoc1Cc1ccccc1 2325825675 YWZYEIWQGTTZHW-AUJBFMOVSA-N 426.560 5.953 0 50 IKAA CCOc1cc(C(=O)Nc2ccc(-c3csc(C)n3)cc2)cc(OCC)c1OCC 629977 RFUXJAHFYHEKGQ-UHFFFAOYSA-N 426.538 5.567 0 50 IKAA Cc1ccc(C)c(N(CC(=O)Nc2ccc(C)c(Cl)c2)S(=O)(=O)c2ccccc2)c1 681984 CQUKRBOUBDDNAY-UHFFFAOYSA-N 442.968 5.099 0 50 IKAA O=C(Nc1nnc(-c2ccc(Cl)cc2Cl)s1)c1cccc(Br)c1 1135235 JKXPVOHKJCBHPC-UHFFFAOYSA-N 429.126 5.527 0 50 IKAA Cc1ccc(C)c(NC(=O)[C@@H](CC(C)C)N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c1 1178437 ZBWBOJAGGDOLQI-LJQANCHMSA-N 433.335 5.260 0 50 IKAA O=C(COc1ccccc1Cl)Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1 1220093 RKEFNHLUYMRFKU-UHFFFAOYSA-N 426.847 5.424 0 50 IKAA CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=O)c1csc2c1CC[C@H](C)C2 2105143 HXODMTNPWYILDP-HNNXBMFYSA-N 439.602 5.954 0 50 IKAA CCOC(=O)c1c(NC(=O)CCCC(=O)O)sc(C)c1-c1ccc([C@@H](C)CC)cc1 2762336 IOULTOQIAVQLKQ-AWEZNQCLSA-N 431.554 5.607 0 50 IKAA CCOc1ccc2nc(SCC(=O)NC(c3ccccc3)c3ccccc3)sc2c1 2862224 MYQPAAMSIRBENT-UHFFFAOYSA-N 434.586 5.693 0 50 IKAA O=P(Nc1cc(Cl)ccc1Cl)(Oc1ccccc1F)Oc1ccccc1F 2986744 KYTWYJOTOVTRRQ-UHFFFAOYSA-N 430.174 6.950 0 50 IKAA CC[C@@H](Sc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(OC)cc1)C(=O)OC 3658757 XVFUXASHPCAHOF-HXUWFJFHSA-N 433.533 5.140 0 50 IKAA C[C@H](Oc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1)C(=O)OC1CCCCC1 4290218 RBRIERAAOMUIQT-HNNXBMFYSA-N 442.895 5.882 0 50 IKAA Cc1ccc(-n2c(SCC(=O)Nc3nccs3)nnc2-c2ccccc2)cc1Cl 9291029 BBHRXDAHAYETIW-UHFFFAOYSA-N 441.969 5.083 0 50 IKAA COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)N(Cc1ccc(SC)cc1)CC2 19732539 RXUVELMVMATKMZ-RUZDIDTESA-N 440.008 6.227 0 50 IKAA COc1cccc2c1O[C@H](c1ccccc1Cl)N1N=C(c3ccc(Cl)cc3)C[C@@H]21 25581474 FQJQRHZXOKZFGR-NZQKXSOJSA-N 425.315 6.244 0 50 IKAA CCc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(C)cc2)cc1 25582111 SHHLEVRNEZZXGT-ILBGXUMGSA-N 447.376 6.562 0 50 IKAA CC1(C)CC(O)=C[C@]2(C1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccco3)=NN12 100720639 UYTFVWTXOWFVPB-LAUBAEHRSA-N 429.314 5.544 0 50 IKAA CC[C@@H](CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C(C)(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 257355690 BZLJKZDXPAIJIA-JKJQVTPZSA-N 440.756 8.869 0 50 IKAA Cc1ccc(-c2cc(C(=O)Nc3nc(-c4ccccc4F)co3)c3c(C)noc3n2)cc1 1776003943 DRRLKYMUQRFRDN-UHFFFAOYSA-N 428.423 5.553 0 50 IKAA CC(C)(C)C1CCC(C(=O)N2CC[C@]3(CCN(c4nc(Cl)ncc4Cl)C3)C2)CC1 1875337771 FMZRZGXVVIYAGG-LGHDPPOTSA-N 439.431 5.065 0 50 IKAA COc1cc(C(=O)Nc2ccc(Cl)c(-c3nc4ccccc4o3)c2)cc(OC)c1OC 659595 LLXMNPYVSXQACU-UHFFFAOYSA-N 438.867 5.426 0 50 IKAA Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc(F)cc3)ccc2Cl)c1 1066016 FHMYQZPWGDQRBW-UHFFFAOYSA-N 432.904 5.149 0 50 IKAA CCOc1ccc(C(=O)Nc2ccc(NC(=O)c3ccccc3Cl)cc2)cc1Cl 1180333 AKDNBGRHVUSMOB-UHFFFAOYSA-N 429.303 5.897 0 50 IKAA COc1cc2c(-c3cccc(Cl)c3)nc3c(c(C)nn3-c3ccccc3)c2cc1OC 1208161 UEXHAYBNDLCBEC-UHFFFAOYSA-N 429.907 6.220 0 50 IKAA O=C(COc1ccc(Cl)cc1)NC(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1 1225216 DELMRQPOZXOYPN-UHFFFAOYSA-N 431.275 5.513 0 50 IKAA O=C(Nc1nc(-c2ccc3c(c2)Cc2ccccc2-3)cs1)c1ccc(Br)cc1 2030308 ADEYWUCYVFVCMG-UHFFFAOYSA-N 447.357 6.396 0 50 IKAA Cc1ccc2nc(-c3ccc(Br)cc3)cc(C(=O)Oc3ccccc3C)c2c1 2079378 KLHWJQJTUFHLKN-UHFFFAOYSA-N 432.317 6.500 0 50 IKAA CCCOC(=O)c1c(NC(=O)[C@@]2(C)CC2(Cl)Cl)sc(C)c1-c1ccccc1 2103282 KMXCCCIPTMUDOD-LJQANCHMSA-N 426.365 5.813 0 50 IKAA CCOc1ccc(-n2c(SCc3ccccc3)nc3sc4c(c3c2=O)CCCC4)cc1 2180574 OQXOLEZPBKUMOL-UHFFFAOYSA-N 448.613 6.017 0 50 IKAA COc1ccc(/C=C/C(=O)Oc2ccc3oc(=O)sc3c2-c2ccc(OC)cc2)cc1 2240827 YWTKINJJEGOGTG-LHHJGKSTSA-N 434.469 5.158 0 50 IKAA FC(F)(F)c1cc(-c2cccs2)n2nc(Cc3ccccc3)c(-c3ccccc3)c2n1 2490026 UVYXJSWZAPBABD-UHFFFAOYSA-N 435.474 6.734 0 50 IKAA Cc1cccc2c(C(=O)Oc3ccc(Cl)cc3Cl)cc(-c3ccc(Cl)cc3)nc12 2577083 DKCKOLSDKQHPBB-UHFFFAOYSA-N 442.729 7.390 0 50 IKAA COc1ccc(-c2nc3cc(NC(=O)c4cccc(Cl)c4Cl)ccc3o2)cc1OC 2979332 OBYMBWXDVRXPCS-UHFFFAOYSA-N 443.286 6.071 0 50 IKAA COc1ccc(C(=O)Nc2ccc(-c3nc4cc(Cl)cc(Cl)c4o3)cc2)cc1Cl 2986525 BSWKVZZPEZGYJF-UHFFFAOYSA-N 447.705 6.716 0 50 IKAA Cc1cccc(C(=O)N[C@@H](Nc2ccccc2C(F)(F)F)C(Cl)(Cl)Cl)c1 3880683 FYDZXSKSVCPIHD-OAHLLOKOSA-N 425.665 5.552 0 50 IKAA O=C(O)c1cc(-c2ccc(-c3ccccc3Cl)o2)nc2ccc(Br)cc12 9216441 MSHBLXGCVPBQIZ-UHFFFAOYSA-N 428.669 6.276 0 50 IKAA COc1ccc(-c2n[nH]c3c2[C@@H](c2ccc(OCc4ccccc4F)cc2)CC(=O)O3)cc1 12370978 NIUNBFKQTHCVKG-OAQYLSRUSA-N 444.462 5.244 0 50 IKAA O=c1c2c3c(sc2nc(SCc2nc4ccccc4[nH]2)n1Cc1ccco1)CCCC3 16383491 UAJSXPUCBOPFDH-UHFFFAOYSA-N 448.573 5.147 0 50 IKAA Cc1ccccc1-n1nnnc1[C@H](c1ccccc1)N(C)Cc1ccc(C(F)(F)F)cc1 16677744 JPYKGASJKJLZMS-QFIPXVFZSA-N 437.469 5.211 0 50 IKAA CC1=C(C)C[C@@H](C(=O)Nc2nc(-c3ccc(Cl)cc3Cl)c(C)s2)[C@@H](C(=O)O)C1 17103191 QFHYKUBNONTNAA-CABCVRRESA-N 439.364 5.811 0 50 IKAA Cc1ccc(-c2csc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)O)c2C(=O)OC(C)C)cc1C 19634499 IEUJAOYRBMJNLP-ROUUACIJSA-N 441.549 5.203 0 50 IKAA Cc1cc(N2CCC(O)(c3ccc(Br)cc3)CC2)nc2cc(Cl)ccc12 23634680 JTTXBRBTIXGEGP-UHFFFAOYSA-N 431.761 5.447 0 50 IKAA CN1C(c2ccccc2)=C2C(=C(c3ccccc3)S[C@H]2c2ccccc2)[C@H]1c1ccccc1 25557682 AGWKWLAMWBICBO-MVSFAKPFSA-N 443.615 7.984 0 50 IKAA O=C1[C@H]2CCC[C@H]1[C@H](c1ccc(Br)cc1)N[C@H]2c1ccc(Br)cc1 138542120 QVDGXRZENJEJRK-VJANTYMQSA-N 449.186 5.583 0 50 IKAA CCOc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccccc2OCC)cc1 248380891 RMTZPAIRHOQBCJ-OZXSUGGESA-N 448.950 6.380 0 50 IKAA C[C@@H](C(=O)O)N(Cc1ccccc1Cl)C(=O)OCC1c2ccccc2-c2ccccc21 309575250 JBPMVBSMHUCZHU-INIZCTEOSA-N 435.907 5.564 0 50 IKAA CC(C)c1nc(N2CCC3(CCC3)[C@@H](CNC(=O)[C@@H]3CC34CCC4)C2)cc(C(C)(C)C)n1 1875338031 MEKCZCQAMFRDSR-PMACEKPBSA-N 438.660 5.201 0 50 IKAA Cc1cccc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3ccccc3)ccc2Cl)c1C 1062408 VEYBHFHOHGQRJQ-QGZVFWFLSA-N 442.968 5.249 0 50 IKAA COC(=O)c1c(NC(=O)COc2ccccc2Cl)sc(C)c1-c1ccc(F)cc1 2760189 SIYWJOLELMTPKI-UHFFFAOYSA-N 433.888 5.320 0 50 IKAA Cc1cccc(-c2nc3cc(NC(=S)NC(=O)c4cccc5ccccc45)ccc3o2)c1 2814063 GZCXGYNHRYGRHG-UHFFFAOYSA-N 437.524 6.083 0 50 IKAA O=C(Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1)c1ccc(-c2ccccc2)cc1 2885121 UFSZQUANKVCKIQ-UHFFFAOYSA-N 432.479 6.604 0 50 IKAA O=C(N[C@@H](Sc1ccccc1)C(Cl)(Cl)Cl)c1ccc(Br)cc1 2923653 FIJVDFVBLZYGNV-AWEZNQCLSA-N 439.589 5.668 0 50 IKAA O=C(c1ccccc1)n1c(-c2ccccc2)cs/c1=N\c1c(Cl)cccc1Cl 8765895 MMHZVNQPYPMPQS-LVWGJNHUSA-N 425.340 6.444 0 50 IKAA CCn1c(CN2CCC[C@H](CCC(=O)NCc3ccccc3Cl)C2)nc2ccccc21 12302790 ZHGCMYFGUWVITK-LJQANCHMSA-N 439.003 5.018 0 50 IKAA Cc1nc(C(=O)N(CC2CCN(CCc3ccccc3C)CC2)C2CCCC2)cs1 12592415 RVESNCIJVVOKNB-UHFFFAOYSA-N 425.642 5.099 0 50 IKAA O=C(c1c(Cl)cccc1Cl)N1CCN(C(c2ccccc2)c2ccccc2)CC1 16247008 MYGNHDVOHLCIRN-UHFFFAOYSA-N 425.359 5.541 0 50 IKAA O=C(Nc1ccc(CCC(=O)N2CCCC2)cc1)c1ccccc1SCc1ccccc1 16480872 LVLGOUGBWQVPTI-UHFFFAOYSA-N 444.600 5.786 0 50 IKAA COc1ccc(-c2nc(CN3CCC[C@@H](c4nc5ccccc5o4)C3)c(C)o2)c(OC)c1 20540187 OTENVPSCZFZHSP-QGZVFWFLSA-N 433.508 5.188 0 50 IKAA C[C@@H]1CC[C@H]2C(=O)N(c3ccc(C(=O)Nc4cccc(Cl)c4Cl)cc3)C(=O)[C@@H]2C1 101700133 VWOOMHRDUWLVNY-DAXOMENPSA-N 431.319 5.171 0 50 IKAA Cc1ccc([C@H](O)c2ccccn2)cc1NCc1cn(-c2ccccc2)nc1-c1ccccc1 225836285 CNRRHOQANHAERW-LJAQVGFWSA-N 446.554 5.937 0 50 IKAA COc1ccc([C@@H]2Cn3nc(-c4nc(-c5ccc(C(C)(C)C)cc5)no4)cc3CO2)cc1 263615578 DCGQCWBOVOKZPN-QFIPXVFZSA-N 430.508 5.178 0 50 IKAA CN(CCCCCc1cc(-c2ccccc2)n[nH]1)C(=O)Nc1ccc2c(c1)CCCC(=O)N2 491348174 YJPGHBXOSHURAH-UHFFFAOYSA-N 445.567 5.228 0 50 IKAA C[C@H]1[C@H]2[C@H](C[C@H]3[C@H]4C[C@@H](C)[C@@]5(O)C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 1848443631 KEOLCBLQBIWDBI-ZUJZLCKXSA-N 446.672 5.155 0 50 IKAA CC1(C)CCC(C)(C)c2cc(C(=O)Nc3ccc(NS(C)(=O)=O)c(Cl)c3)ccc21 1875357637 OSLNXZINKCCKMM-UHFFFAOYSA-N 434.989 5.313 0 50 IKAA Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2 579013 ZETBBVYSBABLHL-UHFFFAOYSA-N 428.414 5.499 0 50 IKAA biogenic,investigational O=C(Nc1ccccc1-c1ccccc1NC(=O)c1ccc(F)cc1)c1ccc(F)cc1 652099 BAFCKXBBBNTJLW-UHFFFAOYSA-N 428.438 6.136 0 50 IKAA O=C(CSc1ncnc2sc3c(c12)CCCC3)Nc1ccc(Br)cc1 853655 YNAVPYHOYCWHDK-UHFFFAOYSA-N 434.384 5.063 0 50 IKAA Cc1ccc(C(=O)CSc2nnc3c4ccccc4n(CCc4ccccc4)c3n2)cc1 1155102 RWUSEMPFHYISKH-UHFFFAOYSA-N 438.556 5.506 0 50 IKAA O=C(c1ccco1)N(Cc1ccccc1Br)c1ccccc1Br 1207393 RIXVVDJKFRDXRV-UHFFFAOYSA-N 435.115 5.652 0 50 IKAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1ccccc1Br 1768327 FEBSITRLLXZPRU-UHFFFAOYSA-N 430.323 5.607 0 50 IKAA Cc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CSC1=NCCS1 1815820 GHNYZHCIEGHOSU-UHFFFAOYSA-N 438.690 5.932 0 50 IKAA aggregator Cc1ccc(C(=O)[C@H](OC(=O)c2ccccc2NC(=O)c2ccccc2)c2ccccc2)cc1 1839108 SSWIUIBFKFPANE-HHHXNRCGSA-N 449.506 6.028 0 50 IKAA O=C(Nc1ccccc1)c1ccccc1OC[C@H](O)Cn1c2ccccc2c2ccccc21 2207100 NGTIDCIZXFRPSX-OAQYLSRUSA-N 436.511 5.487 0 50 IKAA Fc1ccccc1[C@H]1C2=C(N=C3NC=NN31)c1cc(Cl)ccc1O[C@H]2c1ccccc1 2917960 SICBCJXSZQBNOK-GOTSBHOMSA-N 430.870 5.283 0 50 IKAA CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cccc(Cl)c4)cc3)nc2c1 2982197 LAAIISSBUOIXDY-UHFFFAOYSA-N 435.936 5.837 0 50 IKAA Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4cccc5ccccc45)cc3)oc2c1 3002695 GLQXBOPFFFUADD-UHFFFAOYSA-N 437.524 6.083 0 50 IKAA Clc1ccc(C2=NN3[C@H](c4ccc(Cl)cc4)Oc4ccc(Cl)cc4[C@H]3C2)cc1 12192615 MNTOXBCAZXVFPE-IRLDBZIGSA-N 429.734 6.889 0 50 IKAA Cc1ccc(C2=NN3[C@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2ccc(Cl)cc2)cc1 12193906 WBNUNZYJBJRCDJ-FYYLOGMGSA-N 443.761 7.198 0 50 IKAA COc1ccc2[nH]c3c(c2c1)CCN(C(=O)Nc1cc(C)ccc1OC)[C@H]3c1ccccc1 13961582 LPVUUIGFGYKBCW-SANMLTNESA-N 441.531 5.673 0 50 IKAA O=C(c1ccccn1)N(C1CC1)[C@@H](Cc1ccccc1)C1CCN(Cc2ccsc2)CC1 14994020 VAIKAUDDBJSMPQ-SANMLTNESA-N 445.632 5.271 0 50 IKAA CCCOC(=O)c1c(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)sc(C)c1-c1ccccc1 17096571 AYFHSZRSUOROJR-IRXDYDNUSA-N 429.538 5.120 0 50 IKAA CC[C@@H](C)n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(Cl)c(Cl)c3)nc21 20615221 NNGXOBNYLCUBMY-MRVPVSSYSA-N 448.297 6.418 0 50 IKAA Cc1ccc([C@@H](CC(=O)c2ccc(Br)cc2)Sc2ccc(Cl)cc2)cc1 25578955 ORDGOWSUQMHQGB-JOCHJYFZSA-N 445.809 7.517 0 50 IKAA c1ccc2c(c1)C1c3ccccc3C2c2c1ccc1c2C2c3ccccc3C1c1ccccc12 71782683 HVALBGPOYRPEOM-UHFFFAOYSA-N 430.550 7.661 0 50 IKAA CCC(=O)N(CCCN1CCCC1=O)Cc1cc2cc(C)ccc2nc1-c1cccs1 299767493 HFJKIYUOFQNGJB-UHFFFAOYSA-N 435.593 5.023 0 50 IKAA O=C(O)[C@H]1CS[C@@H](c2ccsc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 725241072 VOHGRNNBWJHHFL-RTWAWAEBSA-N 437.542 5.198 0 50 IKAA CC(C)(C)OC(=O)N1C[C@@H](Nc2cccc(-n3cnc4ccccc43)n2)Cc2ccccc21 952879451 IRMBFKIETOLHEV-IBGZPJMESA-N 441.535 5.199 0 50 IKAA C[S@](=O)(=NC(=O)c1cc(-c2nc3ccccc3s2)nc2ccccc12)C1CCCC1 2325861992 FLWOGZXOHOFHEQ-SSEXGKCCSA-N 435.574 5.692 0 50 IKAA COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cc(-c2cccs2)nc2ccccc12 1073860 VXECDPTXJYBELT-UHFFFAOYSA-N 448.500 5.019 0 50 IKAA CCN(C(=O)CSc1nc2sc(C)c(C)c2c(=O)n1-c1ccccc1)c1ccccc1 1110601 VMZNXSDVBXKHLV-UHFFFAOYSA-N 449.601 5.209 0 50 IKAA O=C(CSc1nnc(CCc2ccccc2)n1-c1ccc(Cl)cc1)Nc1ccccc1 1111595 CKYBHWCAECSZAX-UHFFFAOYSA-N 448.979 5.437 0 50 IKAA CCOc1ccc(NC(=O)CSc2nnc3scc(-c4ccc(Cl)cc4)n23)cc1 1129645 UVMOZFWDROFICB-UHFFFAOYSA-N 444.969 5.241 0 50 IKAA CCOc1ccc(C(=O)Nc2cc(-c3nc4ncccc4o3)ccc2Cl)cc1Cl 1171145 BYNWKTQXSXQATM-UHFFFAOYSA-N 428.275 5.848 0 50 IKAA CCOc1cc(C(=O)Nc2ccc(Br)cc2F)cc(OCC)c1OCC 1200450 YHGMWJREHZIJLD-UHFFFAOYSA-N 426.282 5.037 0 50 IKAA COc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2cccc(Cl)c2)cc1 2541786 LMDQPAJOZJBVBM-DNQXCXABSA-N 442.906 5.153 0 50 IKAA O=C1c2oc3ccc(F)cc3c(=O)c2[C@H](c2cccc(O)c2)N1Cc1ccccc1Cl 2704515 DKNDSXIPPGLYFM-NRFANRHFSA-N 435.838 5.037 0 50 IKAA Cc1cc(C(F)F)nn1[C@H](C)c1nnc(Nc2ccn(Cc3ccccc3Cl)n2)s1 2731207 VLXRVQJFPKQIJM-GFCCVEGCSA-N 449.918 5.232 0 50 IKAA CCOC(=O)c1c(NC(=O)[C@@H](CC)Oc2ccc(C)c(C)c2)sc2c1CC[C@H](CC)C2 2783303 RNGKZPYJHVGDNU-FXAWDEMLSA-N 443.609 5.853 0 50 IKAA Cc1ccccc1C(=O)NC(=S)Nc1cc(-c2nc3ccccc3s2)ccc1Cl 2982571 BVSHZWDPPFVFTM-UHFFFAOYSA-N 437.977 6.052 0 50 IKAA CC(C)OC(=O)c1c(NC(=O)c2ccc(Br)o2)sc2c1CC[C@@H](C)C2 4423392 GQIBFTNMVPNXRZ-SNVBAGLBSA-N 426.332 5.046 0 50 IKAA COc1cc(C(c2c(C)[nH]c3ccccc23)c2c(C)[nH]c3ccccc23)cc(Cl)c1O 8397336 IGZPBXHTDFJMER-UHFFFAOYSA-N 430.935 6.814 0 50 IKAA O=C1C[C@H](c2nc3ccccc3n2Cc2ccccc2F)CN1c1cccc2ccccc12 8756274 ILSIMNOPXWJUON-NRFANRHFSA-N 435.502 5.897 0 50 IKAA COc1ccc(/C=C/C(=O)N(Cc2ccncc2)Cc2ccc(OCC(C)C)cc2)cc1 11839289 BZTBCBDOGACVIJ-MDWZMJQESA-N 430.548 5.367 0 50 IKAA COc1ccc(NC(=O)N2CCC[C@H](C(=O)c3ccc(-c4ccccc4)cc3)C2)cc1OC 11956526 NIPXGIHWINQGIU-QFIPXVFZSA-N 444.531 5.498 0 50 IKAA COc1ccc(OC2CCN(C3CCCC3)CC2)c(C(=O)NCc2ccc(Cl)s2)c1 12074589 WOPGFOSHOJULQK-UHFFFAOYSA-N 449.016 5.126 0 50 IKAA CSc1ccc(C(=O)N2CCC[C@H](CCC(=O)NCc3ccccc3Cl)C2)cc1 12112239 MYVQAKCSRSTTIS-QGZVFWFLSA-N 431.001 5.011 0 50 IKAA COc1cccc(CN2CC[C@H](N(CCc3ccccc3)Cc3ccccc3)CCC2=O)c1 12149397 CHQOVTKHWFAOHB-HHHXNRCGSA-N 442.603 5.321 0 50 IKAA COC(=O)c1c(NC(=O)c2ccoc2)c2cc(N[C@@H](C)CC(C)C)cnc2n1CC(C)C 14537132 SQGCPJREOLVPAE-INIZCTEOSA-N 440.544 5.171 0 50 IKAA CCc1c(C(=O)Nn2c(=S)[nH]c3sc(-c4ccccc4)cc3c2=O)csc1C 17095569 VSVDFVGKFJJRBX-UHFFFAOYSA-N 427.576 5.104 0 50 IKAA CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4C[C@@H](C)C[C@@H](C)C4)cc3n2)s1 17100229 PYWYMKSEQVGVCS-BETUJISGSA-N 436.503 5.157 0 50 IKAA CCN(CC)C(=S)SCC(=O)N1N=C(c2ccc(C)c(C)c2)C[C@H]1c1ccccc1 45067809 ZRFZEQXRSWQQTN-QFIPXVFZSA-N 439.650 5.341 0 50 IKAA Fc1c(Cl)c(Br)c(I)c(Br)c1Cl 65356391 PTBWOPPWWXNXPZ-UHFFFAOYSA-N 448.682 5.262 0 50 IKAA C[C@@](O)(c1ccccc1Cl)[C@H](c1ccc(OCCN2CCCC2)cc1)c1ccccn1 95918063 HFTLWXIJZPQFAT-CLJLJLNGSA-N 436.983 5.249 0 50 IKAA O=C(c1ccc(CSc2nnc[nH]2)cc1)N1CCC[C@H](Cc2csc3ccccc23)C1 170597366 IRYRRPXMRISDIV-GOSISDBHSA-N 448.617 5.407 0 50 IKAA COc1cccc(C2=NN(C(=O)c3cccc(Br)c3)[C@@H](c3ccccc3)C2)c1 242304970 YTRQDGMNKQIRJQ-JOCHJYFZSA-N 435.321 5.449 0 50 IKAA CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[P@](=O)(Nc1ccccc1)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C 263621509 CFNNBDMQWZZTNH-OHMLGYAKSA-N 449.616 8.161 0 50 IKAA O=C1C[C@@H](C(=O)Nc2cccnc2Oc2ccc(Cl)cc2Cl)c2ccc(F)cc2N1 469880947 OSAVSLQYERKKJZ-CQSZACIVSA-N 446.265 5.384 0 50 IKAA Cc1ccc(-c2cc(C(=O)Nc3ccn(-c4ccccc4)n3)c3cnn(C(C)C)c3n2)cc1 1776005064 ZMMQHQVNOJYOAM-UHFFFAOYSA-N 436.519 5.426 0 50 IKAA CCCCOc1cc(-c2ccc(C=O)cc2)c(OCCCC)cc1-c1ccc(C=O)cc1 1857776019 JMDUPWWEKGSQEN-UHFFFAOYSA-N 430.544 7.003 0 50 IKAA CC1CCN(Cc2cccc(CNC[C@H](O)COc3ccc(-c4ccccc4)cc3)c2)CC1 1875352882 SNJMUYRSGFBUBC-NDEPHWFRSA-N 444.619 5.115 0 50 IKAA Cc1cccc(NC(=O)c2sc3nc(-c4cccs4)cc(C(F)(F)F)c3c2N)c1C 688349 NPMACHOPAAPCAT-UHFFFAOYSA-N 447.507 6.495 0 50 IKAA CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)Nc2ccccc2Cl)cc1 821284 HFTDKUWXRVFBKP-UHFFFAOYSA-N 449.359 5.212 0 50 IKAA O=C1CS[C@H](c2cn(-c3ccccc3)nc2-c2ccccc2)N1Cc1ccc(Cl)cc1 939044 JPDSYLJPVIYEKJ-RUZDIDTESA-N 445.975 5.967 0 50 IKAA Cc1cc(NC(=O)c2cccc3c(Br)cccc23)ccc1NC(=O)c1ccco1 1208178 URZBNBKFDYOBLK-UHFFFAOYSA-N 449.304 6.008 0 50 IKAA Cn1c(Nc2nc(-c3ccccc3)c3cc(Br)ccc3n2)nc2ccccc21 1514771 HHKHVHUJVCNAKX-UHFFFAOYSA-N 430.309 5.690 0 50 IKAA O=C(CSc1nnc(COc2ccccc2)n1Cc1ccccc1)c1ccc(Cl)cc1 2510495 MZUNWXATXNOQIE-UHFFFAOYSA-N 449.963 5.534 0 50 IKAA Cc1cc(C(F)(F)F)nn1CCCNC(=O)c1cc(-c2ccccc2)nc2ccccc12 2867861 BYHVLVPDHREFID-UHFFFAOYSA-N 438.453 5.246 0 50 IKAA Cc1c(Cl)cccc1-c1ccc(C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)o1 2970389 MPSOKISNHAHMIM-UHFFFAOYSA-N 428.875 6.969 0 50 IKAA Cc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(Cl)ccc4o3)c2C)cc1 9353385 ORGSOCJWVBIQQH-UHFFFAOYSA-N 435.936 5.892 0 50 IKAA Clc1cccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4cccs4)=NN32)c1 9457032 VAMUOLJAIJQGGF-PXNSSMCTSA-N 445.769 6.406 0 50 IKAA O=C(NCc1ccco1)/C(=C/c1ccc(-c2ccccc2Cl)o1)NC(=O)c1ccccc1 13370602 ZIBZWWHXOOHWQM-JCMHNJIXSA-N 446.890 5.280 0 50 IKAA Cc1ccc(-n2cccn2)c(CN(Cc2cccnc2)CC2CCN(C3CCCC3)CC2)c1 15067309 UFAYVFCWPGSLQX-UHFFFAOYSA-N 443.639 5.233 0 50 IKAA Cc1cccc(-c2cc(C(=O)NCc3ccncc3)c3cc(Br)ccc3n2)c1 17097815 GOFJMFQVEZEFDO-UHFFFAOYSA-N 432.321 5.298 0 50 IKAA O=C(O)[C@@H](Cc1ccc2ccccc2c1)C(c1ccccc1)(c1ccccc1)c1ccccc1 25579723 QIEQGBXDGUHFNR-SSEXGKCCSA-N 442.558 7.118 0 50 IKAA CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H](CC(=O)O)[C@](C)(CC(=O)O)[C@@H]3CC[C@]21C 257350019 UBZMQZYNZYTSBT-JUMDQMMVSA-N 446.672 7.039 0 50 IKAA CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)[C@H]1[C@@H]([Si](C)(C)C)C1(c1ccccc1)c1ccccc1 257358519 UYFKPUBFKFZHOF-RETDVDAXSA-N 448.723 7.315 0 50 IKAA O=C(NCc1ccc(OCc2ccccc2F)cc1)c1cc(-c2ccc(Cl)cc2)on1 825554374 FOSLCJXWLRWWOP-UHFFFAOYSA-N 436.870 5.643 0 50 IKAA COc1ccc(-c2nc(COC(=O)COc3ccc4oc5ccccc5c4c3)cs2)cc1 2325700444 NPLMAPIAQYRAEO-UHFFFAOYSA-N 445.496 5.840 0 50 IKAA Cc1cc(Br)c(O)c(NC(=O)C2CC(c3ccc(Br)cc3)C2)c1 2325840795 QJUZJYWQXKWJBW-UHFFFAOYSA-N 439.147 5.358 0 50 IKAA COc1ccc(CN(CC[C@@H](c2ccccc2OC)[C@H]2CCOC(C)(C)C2)C(C)=O)cc1 856806 FKKMHJUUPABHDA-LADGPHEKSA-N 439.596 5.431 0 50 IKAA biogenic Cc1ccc(-c2nc3cc(NC(=S)NC(=O)COc4ccccc4)ccc3o2)cc1C 1155804 RRGMQKYYUWYADR-UHFFFAOYSA-N 431.517 5.004 0 50 IKAA Cc1ccc(NC(=O)c2cnn(-c3ccccc3)c2NC(=O)c2ccc(Cl)cc2)cc1 1170363 VSVCYOXDTCICIS-UHFFFAOYSA-N 430.895 5.339 0 50 IKAA CC(C)Oc1cccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4o3)c2)c1 1171331 AIIDDIRNYMATIX-UHFFFAOYSA-N 431.517 5.409 0 50 IKAA CCc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4cccc(OC)c4)c3)nc2c1 1173180 DBGGETAMKXHWTG-UHFFFAOYSA-N 431.517 5.193 0 50 IKAA O=S(=O)(NC[C@@H](Nc1cccc2ccccc12)c1ccccc1)c1ccc(Cl)cc1 1788905 QJWUWGILRWWTPR-XMMPIXPASA-N 436.964 5.625 0 50 IKAA CCCCSc1nc2sc3c(c2c(=O)n1-c1ccccc1OC)CC(C)(C)OC3 1837067 STZUOUGXAMWWHH-UHFFFAOYSA-N 430.595 5.199 0 50 IKAA CCOc1ccc(Br)cc1/C=C1\SC(=O)N(c2ccc(Cl)cc2)C1=O 2165211 SXMMECFUERSECR-YBEGLDIGSA-N 438.730 5.742 0 50 IKAA CC(C)CC(=O)Nc1ccc(-c2cnc(-c3ccc(NC(=O)CC(C)C)cc3)nc2)cc1 2273019 NABFAELDSUBCSS-UHFFFAOYSA-N 430.552 5.780 0 50 IKAA O=C(Nc1ccc2oc(-c3ccccc3F)nc2c1)c1cc(Br)ccc1Cl 2811423 RGSZGUWBRXGJQG-UHFFFAOYSA-N 445.675 6.302 0 50 IKAA CCCc1sc(NC(=O)c2ccccc2Cl)nc1-c1ccc(Br)cc1 2972427 GKOKAFGILMOOTB-UHFFFAOYSA-N 435.774 6.431 0 50 IKAA CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccccc3)cc2)cc1 9679002 AGIMSEQGXIFHEG-UHFFFAOYSA-N 447.560 5.245 0 50 IKAA CCn1c(-c2cccc(OC)c2)nc2cc(NC(C)=O)cc(C(=O)N3CCCCCCC3)c21 11789505 IMZNDUCNMPUXNL-UHFFFAOYSA-N 448.567 5.097 0 50 IKAA Cc1ccccc1CCN1CCC(CN(C(=O)c2ccnc(Cl)c2)C2CCCC2)CC1 11816972 XIDLTEDUBQYKRM-UHFFFAOYSA-N 440.031 5.383 0 50 IKAA O=C(c1ccco1)N(C1CC1)[C@H](Cc1ccccc1)C1CCN(Cc2ccccc2F)CC1 12054711 SWVBUZIDQVFHLK-AREMUKBSSA-N 446.566 5.547 0 50 IKAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(-c2cc3ccccc3o2)cc1 12364859 PTGJNHNSTIFVHY-CQSZACIVSA-N 426.299 6.813 0 50 IKAA Cc1nnc2n1N=C(c1ccc(F)cc1F)/C(=C\c1cc(Br)cs1)S2 13958257 WTDBROYAMUHAQL-MKMNVTDBSA-N 439.310 5.088 0 50 IKAA Cc1ccc(-c2cc(-c3nnc(S)n3Cc3ccc(Cl)cc3)c3ccccc3n2)o1 17098257 MUMZVURCMANQNL-UHFFFAOYSA-N 432.936 6.052 0 50 IKAA CCCOC(=O)c1c(-c2cnc3ccccc3c2C(=O)OCCC)cnc2ccccc12 22590685 IFQJISIGOGCACY-UHFFFAOYSA-N 428.488 5.584 0 50 IKAA CCCCCCn1c(=O)c(C(=O)Nc2cc(Cl)ccc2OC)c(O)c2ccccc21 100534665 HCHGETSNGZVTKO-UHFFFAOYSA-N 428.916 5.202 0 50 IKAA CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@](=O)(c1ccc(N(C)C)cc1)[C@@H](O)c1cccnc1 245329450 ZCJKFYHNWQJUCU-LNMBMJLDSA-N 430.529 5.220 0 50 IKAA FC(F)(F)c1cccc(-c2noc(-c3cc4n(n3)C[C@@H](c3ccc(Cl)cc3)OC4)n2)c1 263617286 NBKOUFWCOKLAFU-SFHVURJKSA-N 446.816 5.544 0 50 IKAA CCOC(=O)c1cnc(N[C@H](c2ccccc2C)C2CCC(C)CC2)nc1C(F)(F)F 1875343538 MMHXCEHLDFLIPG-KJXMEXGPSA-N 435.490 5.960 0 50 IKAA CC(C)(C)OC(=O)Nc1cccc(C(=O)Nc2cnc(-c3ccc(Cl)s3)nc2)c1 1875353307 ZWALBVJPVHYWEP-UHFFFAOYSA-N 430.917 5.458 0 50 IKAA C[C@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)N1CCc2ccccc2C1 901096 VFCPIADYIAKBPO-HNNXBMFYSA-N 443.494 5.228 0 50 IKAA CCn1c(SCC(=O)Nc2ccc(Br)cc2C)nnc1-c1cccc(C)c1 1145680 LVQZSZALYUWSDG-UHFFFAOYSA-N 445.386 5.075 0 50 IKAA COc1cccc2cc(-c3csc(Nc4ccccc4Br)n3)c(=O)oc12 1184503 FIYQWZFXYHUBTP-UHFFFAOYSA-N 429.295 5.431 0 50 IKAA COc1ccc(OC)c(NC[C@@H](O)Cn2c3ccc(Cl)cc3c3cc(Cl)ccc32)c1 1195248 UTVRIPBZIWGZBZ-MRXNPFEDSA-N 445.346 5.592 0 50 IKAA COC(=O)c1cc(NC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)cc(C(=O)OC)c1 1411730 MJYMJCDQGZUXTG-UHFFFAOYSA-N 448.258 5.079 0 50 IKAA CC1(C)Cc2c(sc3nc(SCc4ccccc4)n(C4CCCCC4)c(=O)c23)CO1 2196729 FGNRBVIQLSPMLV-UHFFFAOYSA-N 440.634 6.107 0 50 IKAA S=C(Nc1ccc(OCc2ccccc2)cc1)Nc1ccc(Br)cc1Cl 2858674 HLAQGAMUMGJGEF-UHFFFAOYSA-N 447.785 6.490 0 50 IKAA Cc1ccc(Cl)cc1NC(=O)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 2979267 HOIGDCZYTBQVND-UHFFFAOYSA-N 432.995 6.355 0 50 IKAA O=C(O)C[C@@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 4265332 QBZLIPNTUZDPQK-KRWDZBQOSA-N 435.907 5.437 0 50 IKAA Cc1cc(-c2ccc(NC(=O)[C@@H]3CC34CCC4)c(C)c2)ccc1NC(=O)[C@@H]1CC12CCC2 5362147 PGFNSSJSVQWIOH-VXKWHMMOSA-N 428.576 6.228 0 50 IKAA COc1ccc(-c2nc(CN3CCC[C@H]3c3nc4cc(F)ccc4[nH]3)c(C)o2)c(C)c1C 11819534 PDQRXXITASTVHI-QFIPXVFZSA-N 434.515 5.628 0 50 IKAA CSC[C@@H](C)N1CCC([C@H](Cc2ccccc2F)N(C)C(=O)c2ccsc2)CC1 11839968 BDYQPEMPWZYIGN-VGSWGCGISA-N 434.646 5.034 0 50 IKAA CC(=O)c1ccc(F)c(-c2cc(C)cc3c2O[C@H](CNC(=O)c2sccc2Cl)C3)c1 12168029 OTMTXPXLKFTCNN-INIZCTEOSA-N 443.927 5.452 0 50 IKAA Cc1cc(C)n(-c2nc3cc(Cl)c(Cl)cc3nc2Nc2ccc(C)c(Cl)c2)n1 12462329 DQGLVVAIBTXESE-UHFFFAOYSA-N 432.742 6.445 0 50 IKAA c1cc(C2CCCCC2)ccc1O[C@@H]1OCCO[C@H]1Oc1ccc(C2CCCCC2)cc1 12559359 HOMRBRODDWMJHA-NSOVKSMOSA-N 436.592 6.939 0 50 IKAA COc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2cccc(F)c2)c1OC 12714493 FSPFKICKGZXTSP-DEOSSOPVSA-N 430.479 5.112 0 50 IKAA COC(=O)c1c(NC(=O)c2cccc(OC(C)C)c2)sc(C)c1-c1cc(C)ccc1C 20357324 BMFNMUWFOPHFCH-UHFFFAOYSA-N 437.561 6.166 0 50 IKAA COc1ccc([C@@H]2N=C(c3ccc(Cl)cc3Cl)N[C@H]2c2ccc(OC)cc2)cc1 22034448 SJEPXUKOEVKPNH-VXKWHMMOSA-N 427.331 5.843 0 50 IKAA COc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)cc1OC 25576834 GTXCIKPYPKUARR-CUBQBAPOSA-N 436.511 6.099 0 50 IKAA CCCCCCN(Cc1ccccc1)C(=O)[C@@H](C)C(O)(c1ccccc1)c1ccccc1 71770276 PIXIMVKECQKBIL-XMMPIXPASA-N 429.604 6.168 0 50 IKAA O=C1CSC2=N[C@@H]3/C(=C\c4ccc(Cl)cc4)CCC[C@@H]3[C@H](c3ccc(Cl)cc3)N12 245255923 MLJGGZQKISBLGP-HOKRJNOFSA-N 443.399 6.232 0 50 IKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H]([C@H](C)CCCC(C)C)CC[C@@H]4[C@H]3CC[C@@]2(O)C1 257350401 XGBHFLNWQIPOQW-RUSLIGGSSA-N 446.716 7.154 0 50 IKAA Cc1ccc(-c2nc(CC(=O)Nc3nnc(Cc4cccc(Cl)c4)s3)cs2)cc1 464326838 CIYVMVPCQVWHGU-UHFFFAOYSA-N 440.981 5.395 0 50 IKAA O=C(Nc1ccc(F)c(Cl)c1)c1ccc2c(c1)[C@H]1[C@@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2 1776004103 JNFNPJYFCOFDFA-KDGHCCDKSA-N 446.953 7.028 0 50 IKAA Cc1ccc(NC(=O)N[C@H](c2ccccc2)[C@@H]2C[C@H]2c2ccccc2Br)cc1 1875318136 NHMWHGZIZBLPBF-QZNHQXDQSA-N 435.365 6.424 0 50 IKAA C[C@H]1CN(C(=O)c2cc(Cl)ccc2Cl)c2ccccc2N(Cc2ccccc2)C1=O 1875346700 LWWVPTAKLBNZOB-INIZCTEOSA-N 439.342 5.823 0 50 IKAA C[C@H]1CCc2c(sc3ncnc(SCC(=O)Nc4cccc(Cl)c4Cl)c23)C1 952591 ZVIGNRBIWMFTNG-JTQLQIEISA-N 438.405 5.854 0 50 IKAA Cc1cccc(-n2c(SCC(=O)c3ccccc3)nc3sc4c(c3c2=O)CCC4)c1 1127626 UPRCGLXIMJKPFF-UHFFFAOYSA-N 432.570 5.219 0 50 IKAA COc1cccc(C(=O)COc2cc(C)cc3oc(=O)c(Cc4ccccc4)c(C)c23)c1 1165134 HLZYYCUVGFNZEY-UHFFFAOYSA-N 428.484 5.271 0 50 IKAA biogenic Cc1c(Cl)cccc1NC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O 1738693 RNSKXEKDTXOLOC-UHFFFAOYSA-N 427.498 6.213 0 50 IKAA CC[C@H](OC(=O)c1cc(-c2ccc(OC)cc2)nc2ccc(C)cc12)C(=O)c1ccccc1 2079482 MNKLMDLWBXANIZ-SANMLTNESA-N 439.511 6.037 0 50 IKAA COc1ccccc1NC(=O)CCC(=O)O[C@@H](C(=O)c1ccc(C)c(C)c1)c1ccccc1 2255395 KVGJOSCNHLEHNX-HHHXNRCGSA-N 445.515 5.198 0 50 IKAA CCCCCCOC(=O)c1cc(-c2ccc(C)cc2)nc2ccc(Br)cc12 2577100 CBUPGZOTUVKKAK-UHFFFAOYSA-N 426.354 6.710 0 50 IKAA Cc1ccc(N2CCN(C(=S)Nc3ccc(Br)cc3Cl)C[C@@H]2C)cc1 2855587 WHDNLZGVKIYTTI-AWEZNQCLSA-N 438.822 5.318 0 50 IKAA Cc1sc(NC(=O)c2cc(-c3cccnc3)nc3c(C)cccc23)nc1-c1ccccc1 2867842 APKQHZIBRJECCP-UHFFFAOYSA-N 436.540 6.289 0 50 IKAA CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(C(=O)CC2=CCCCC2)CC1 12313854 RNNKXSLKYLXQLE-UHFFFAOYSA-N 437.502 5.310 0 50 IKAA C[C@H](c1cccs1)N(C)C(=O)c1cc(-c2csc3ccccc23)cc(-n2cnnn2)c1 12456037 KTOJUXRWZFLSOC-OAHLLOKOSA-N 445.573 5.439 0 50 IKAA COc1ccc(CCN2CCC(CN(C)Cc3ccc([C@H]4CCCCO4)s3)CC2)cc1 15080353 SUOBSGVLCVKZDU-RUZDIDTESA-N 442.669 5.385 0 50 IKAA Cn1c(SCc2csc(-c3ccc(Cl)cc3)n2)nnc1-c1ccc2c(c1)OCO2 19637503 KBSVZCLORKYPOZ-UHFFFAOYSA-N 442.953 5.280 0 50 IKAA CCn1c(SCCN2CCCCC2)nnc1-c1cc(-c2ccccc2)nc2ccccc12 19639122 YZCXOCKSWJJONY-UHFFFAOYSA-N 443.620 5.758 0 50 IKAA FC(F)(F)c1cccc(NC(=S)N2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)c1 19646865 UASLTCFDAJVWQU-UHFFFAOYSA-N 448.341 5.527 0 50 IKAA O=c1[nH]c(=S)n(C2CCCC2)c2nc(-c3ccc4ccccc4c3)cc(C(F)(F)F)c12 20603800 RUTYWMZEJTVPDU-UHFFFAOYSA-N 441.478 6.408 0 50 IKAA COc1cccc(-c2nc(CN3CCC[C@@H](c4ccc(Cl)cc4)C3)c(C)o2)c1OC 20780069 KHFSRTWDATXEKC-GOSISDBHSA-N 426.944 5.700 0 50 IKAA COc1ccc([C@@H]2CCCN2C(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)cc1 21791212 HXYVQPRFAKGLJC-NRFANRHFSA-N 448.473 5.320 0 50 IKAA O=C(OCc1ccccc1)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1 35643956 XOAGXYJGAZOTAA-LJAQVGFWSA-N 435.567 6.044 0 50 IKAA in-vitro CC(C)(C)c1cc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc(C(C)(C)C)c1O 55543787 HJZSOWZXYPSABA-UHFFFAOYSA-N 448.573 6.328 0 50 IKAA CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)O)cc3)CC2)C1 65739331 JBZBOOYFIKNESP-UHFFFAOYSA-N 438.999 5.824 0 50 IKAA in-vitro C[C@]12[C@@H]3c4cccc5cccc(c45)[C@H]3N([C@H]3c4cccc5cccc(c45)[C@H]31)N2c1ccccc1 252427842 IDPUIWYSFAENMW-OPUWLFLUSA-N 436.558 7.479 0 50 IKAA Cc1ccc(Cc2noc(Cc3c(C)[nH]c4ccc(Br)cc34)n2)c(Cl)n1 1775986981 FMDDNFDAEPZODF-UHFFFAOYSA-N 431.721 5.160 0 50 IKAA Cc1ccc(-c2cc(C(=O)Nc3cnc(-c4ccccc4)nc3)c3cnn(C(C)C)c3n2)cc1 1776003940 DLNCEVSYXGVHQZ-UHFFFAOYSA-N 448.530 5.697 0 50 IKAA Cc1ccc(C(C)(C)C)cc1S(=O)(=O)NC(=O)C[C@@H]1CCC(C)(C)c2ccccc21 1875343881 XPHDIMZTICMUGQ-SFHVURJKSA-N 427.610 5.343 0 50 IKAA Cn1cc(C(=O)N2CCCN(Cc3ccccc3)c3ccccc32)c(Cc2ccccc2)n1 1875347852 XYUWVGYADTVIKC-UHFFFAOYSA-N 436.559 5.068 0 50 IKAA Cc1cc(Br)cc(C)c1S(=O)(=O)Nc1ncc(C2CCCCC2)s1 2325841592 ARAQHHWNDDLRTC-UHFFFAOYSA-N 429.405 5.371 0 50 IKAA Cc1cccc(C2CCN(C(=O)c3ccc(N4C(=O)c5ccccc5C4=O)cc3)CC2)c1C 2325851097 PLMPKCNHLUIAHZ-UHFFFAOYSA-N 438.527 5.124 0 50 IKAA COc1ccc(-c2cc(C(=O)n3nc(C)cc3C)c3cc(Br)ccc3n2)cc1 689238 FYTXTPVKYXNMKS-UHFFFAOYSA-N 436.309 5.175 0 50 IKAA Cc1ccc2nc(-c3ccc(NC(=O)CSc4nc5ccccc5o4)cc3)sc2c1 854108 BWBWVWYEMZZYGA-UHFFFAOYSA-N 431.542 6.144 0 50 IKAA NC(=O)c1c(NC(=O)C2c3ccccc3Oc3ccccc32)sc2c1CCCCCC2 997284 BXJVEYCPVDKSEA-UHFFFAOYSA-N 432.545 5.382 0 50 IKAA CCOc1ccc(C(=O)Nc2ccc3oc(-c4ccccc4Br)nc3c2)cc1 1194294 IRROGJXAUSYRGP-UHFFFAOYSA-N 437.293 5.908 0 50 IKAA O=C1C(Nc2cccc(C(F)(F)F)c2)=C2CCCC=C2N1c1cccc(C(F)(F)F)c1 1422860 FBPUVAXCXCEKOK-UHFFFAOYSA-N 438.371 6.505 0 50 IKAA Cc1ccc(NC(=O)COc2ccc(C(C)(C)c3ccccc3)cc2)c(Br)c1 1768796 WWEHZYKWVUHZNQ-UHFFFAOYSA-N 438.365 6.101 0 50 IKAA Cc1cccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)c1 2263121 OGCKQFISTQNFFE-UHFFFAOYSA-N 435.940 5.022 0 50 IKAA CCn1c(SCc2ccc(Cl)c(Cl)c2)nc2sc3c(c2c1=O)CCCC3 2266330 AKLUTYDBXPSYHB-UHFFFAOYSA-N 425.406 5.956 0 50 IKAA COc1cc(NC(=O)c2cc3ccccc3cc2OC)ccc1NC(=O)c1cccs1 2890407 JAOATPLIHZIGGF-UHFFFAOYSA-N 432.501 5.423 0 50 IKAA Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(C(C)C)cc4)cc3)CC2)cc1 4122849 OCEPMLLSPQXOCI-UHFFFAOYSA-N 441.575 5.333 0 50 IKAA CCOc1ccc(NC(=O)Nc2nnc(COc3ccc([C@@H](C)CC)cc3)s2)cc1 8919775 PBLFNJXRFKONOW-HNNXBMFYSA-N 426.542 5.673 0 50 IKAA Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1CN1CCC[C@H](OCc2ccccc2)C1 12050567 MDFYCPBLXWPZCI-SFHVURJKSA-N 440.927 5.213 0 50 IKAA CN(CCc1ccccn1)[C@@H]1CCCN(C(=O)Nc2ccc(Oc3ccccc3)cc2)C1 12441368 VLBCAFCHXKFYMU-HSZRJFAPSA-N 430.552 5.045 0 50 IKAA CCOc1ccc2nc(SCC(=O)Nc3ccc4c(c3)c3ccccc3n4CC)[nH]c2c1 12533694 DMSSQGGROAVBSS-UHFFFAOYSA-N 444.560 5.820 0 50 IKAA CCCn1c(SCc2csc(-c3ccc(C)cc3)n2)nnc1-c1csc(C)c1 17095097 YDOAPULOHLSWOC-UHFFFAOYSA-N 426.636 6.449 0 50 IKAA O=C(OC(c1ccccc1)c1ccccc1)c1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1 100987229 KDDHFYXQTJQMIO-DNQXCXABSA-N 437.495 5.089 0 50 IKAA CC1=NN(c2ccccc2)C(=O)[C@]12Cc1ccccc1N1CC[C@@H](Cc3ccccc3)C[C@H]12 248053092 XSQHHQMZTNHFGM-MYELJEHHSA-N 435.571 5.480 0 50 IKAA CC(=O)O[C@@H]1CC[C@]2(C)C(=CC=C3[C@@H]2CC[C@]2(C)[C@H]3CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C)C1 257349312 NGEVNHYPVVOXPB-SZBDYAOUSA-N 438.696 7.902 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC=C3[C@H]2CC[C@]2(C)[C@@H]3CC[C@H]2[C@H](C)CC[C@@H](C)C(C)C)C1 257357639 PDHBBLKLYCTOIR-SRJRWMIXSA-N 442.728 8.206 0 50 IKAA Cc1cccc(O[C@@H](C)c2nc(-c3ccc(N(C)C)c(F)c3)nn2CCC(F)(F)F)c1 1875347404 OCCQDKSIZFUWSC-HNNXBMFYSA-N 436.453 5.551 0 50 IKAA CN(Cc1ccccc1)C(=O)CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1 646600 YQRCJTJMKCONSN-UHFFFAOYSA-N 435.446 5.052 0 50 IKAA COC(=O)c1c(-c2cccc(Br)c2)csc1NC(=O)c1ccccc1F 668932 IVUSUMSLQZCGJE-UHFFFAOYSA-N 434.286 5.356 0 50 IKAA O=C(Nc1ccc(OCc2ccccc2)cc1)c1ccccc1I 834172 DANYXGOWUGQHMY-UHFFFAOYSA-N 429.257 5.123 0 50 IKAA Cc1cc(I)ccc1NC(=O)c1sc2ccccc2c1Cl 1013726 VXOJHUWNTRBTGR-UHFFFAOYSA-N 427.694 5.720 0 50 IKAA COc1cc([C@H]2CC(=O)Nc3c2ccc2ccccc32)c(Br)c(OC)c1OC 1170886 IWWCGRJYDLVRGX-HNNXBMFYSA-N 442.309 5.102 0 50 IKAA O=C1CS[C@@H](c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)N1Cc1ccccc1 2186057 IHQIIBUFUNXTEL-VWLOTQADSA-N 445.975 5.967 0 50 IKAA O=c1c2ccccc2nc(SCc2c(F)cccc2Cl)n1CCn1cc(Cl)cn1 2733945 KARFNODVAAZORT-UHFFFAOYSA-N 449.338 5.031 0 50 IKAA Cc1oc(-c2cccc(Oc3ccccc3)c2)nc1CN1CCC(C(=O)N2CCCC2)CC1 12203449 FLTURGVDYASOMN-UHFFFAOYSA-N 445.563 5.277 0 50 IKAA O=C(CC[C@H]1CCCN(Cc2c[nH]nc2-c2ccccc2)C1)NCc1ccccc1Cl 12305941 MYEWOESSJMOTGC-LJQANCHMSA-N 436.987 5.039 0 50 IKAA COc1ccc(CN2CCC[C@H](CCC(=O)Nc3cc(Cl)ccc3OC)C2)cc1C 12437695 UEBKEODAAMTWSQ-GOSISDBHSA-N 430.976 5.297 0 50 IKAA Cc1ccn(CCc2nc(-c3ccc(C)c(C)c3)c(C(=O)c3ccc(C)c(C)c3)s2)n1 20605993 KTVAFZYMASZKOA-UHFFFAOYSA-N 429.589 6.022 0 50 IKAA Cc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccc(-c3cccc(Cl)c3)o2)c1 22135455 BLOULGKQKQENHZ-UHFFFAOYSA-N 430.891 6.413 0 50 IKAA CC1=NN(c2ccc(C)cc2)C(=O)[C@]12Cc1ccccc1N1CC[C@H](Cc3ccccc3)C[C@@H]12 248059808 ZRJAPVMBHCFTAR-UFOWSGCLSA-N 449.598 5.788 0 50 IKAA C[C@H](c1c(F)cccc1F)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 309858051 GFGJSFASOCBFTB-FATZIPQQSA-N 437.442 5.060 0 50 IKAA O=C(Nc1ccc(Oc2ccccc2)cc1)[C@@H](F)C(=O)Nc1ccc(C(F)(F)F)cc1 1775991691 TULSQWMSCDCIGZ-IBGZPJMESA-N 432.373 5.413 0 50 IKAA Cc1cc(NC(=O)c2ccc(Cl)cc2)c(C(C)C)c(S(=O)(=O)c2ccccc2)c1O 973932 LRRYKXQYPGQAJN-UHFFFAOYSA-N 443.952 5.563 0 50 IKAA Cc1ccc(Cl)cc1NC(=O)c1ccccc1OCC(=O)Nc1ccc(Cl)cc1 1140927 MRADSGVWSVHQTG-UHFFFAOYSA-N 429.303 5.572 0 50 IKAA O=S(=O)(Nc1ccc(-c2cn3ccccc3n2)cc1)c1ccc(-c2ccccc2)cc1 1169977 SIZMCMYWPDCEPA-UHFFFAOYSA-N 425.513 5.469 0 50 IKAA Cc1ccc(CSc2nnc3c(n2)O[C@H](c2cccc(C)n2)Nc2ccccc2-3)cc1 1184891 BBYOWEBGISTMLH-JOCHJYFZSA-N 427.533 5.346 0 50 IKAA COc1ccc(-n2nc3cc(C)c(NC(=O)c4cc5ccccc5cc4OC)cc3n2)cc1 1209361 LQABZVDVRZWTED-UHFFFAOYSA-N 438.487 5.152 0 50 IKAA CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)c1ccc(F)cc1 2841115 KLUIYWPAJAVGAY-UHFFFAOYSA-N 429.469 5.000 0 50 IKAA COc1c(C)cc(Br)cc1C(=O)Nc1ccc(NC(=O)c2cccs2)cc1 2860963 GAQHIYWLJWPQDB-UHFFFAOYSA-N 445.338 5.332 0 50 IKAA CCCCOc1ccc(C(=O)N/C(=C/c2ccc(Cl)cc2)C(=O)N(CC)CC)cc1 2891766 QCDWBEFLUHHWRQ-OQKWZONESA-N 428.960 5.158 0 50 IKAA Cc1ccc(Oc2coc3cc(OC(=O)c4cc5ccccc5oc4=O)ccc3c2=O)cc1 4290442 JTHIIUJRIRJEQB-UHFFFAOYSA-N 440.407 5.219 0 50 IKAA COc1ccc([C@@H](CNC(=O)c2oc3ccc(Cl)cc3c2C)N2CCCCC2)cc1 8613368 SZFHTMOEHHIFTR-OAQYLSRUSA-N 426.944 5.360 0 50 IKAA COc1cccc(-c2ccccc2NC(=O)C2CCN(CC[C@@H](C)c3ccccc3)CC2)c1 12196736 SHVLDLLOVXLOIS-JOCHJYFZSA-N 442.603 6.207 0 50 IKAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1 13320403 ZACDAFNUYOVNSR-UHFFFAOYSA-N 432.273 5.362 0 50 IKAA O=C(c1cccc(F)c1)N(Cc1cccc(OCCc2ccsc2)c1)C[C@@H]1CCCO1 15001019 OYLZEMDAHUTYDO-DEOSSOPVSA-N 439.552 5.330 0 50 IKAA C[C@H](NC1CCN(c2cccc(NC(=O)c3ccncc3)c2)CC1)c1ccc(Cl)cc1 15068816 YMKUHGQVCWTRDC-SFHVURJKSA-N 434.971 5.307 0 50 IKAA O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2F)c2ccccc21)c1ccc(Cl)c(Cl)c1 16381547 BYRGNEZCMAMQCP-QHCPKHFHSA-N 444.289 5.140 0 50 IKAA CC(=O)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C 253506185 XRPYRCCVSZYAQT-KXOATCHYSA-N 428.657 6.893 0 50 IKAA C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1C/C(=C/c1ccc(Cl)cc1Cl)[C@@H]2O 253596683 UVKLEPAXPBFJMQ-RKLAVRRMSA-N 447.446 6.671 0 50 IKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C(C)C)[C@@H](c3ccc4nccnc4c3)C2=C1O 409414676 ZZAXFIVZIZMJCD-HSZRJFAPSA-N 437.503 5.015 0 50 IKAA CC1(C)[C@@H](C(=O)Nc2nnc(-c3ccc(OC(F)F)cc3)s2)[C@@H]1C=C(Cl)Cl 1775975392 IFFBXWNCBMSSLA-CMPLNLGQSA-N 434.295 5.336 0 50 IKAA O=C(N[C@@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl)c1ccn2ccccc12 2325825251 JPDRIAOPSBYWRQ-QHCPKHFHSA-N 437.326 5.700 0 50 IKAA CN1C(=O)c2ccc(C(=O)O[C@H](c3ccccc3)c3cccc(Cl)c3Cl)cc2C1=O 2325898894 BYEXFHBKUYBMJX-HXUWFJFHSA-N 440.282 5.166 0 50 IKAA COc1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)cc1 1196892 VGLHJIOZKVFQSR-UHFFFAOYSA-N 448.320 5.563 0 50 IKAA CCOC(=O)c1c(NC(=O)COc2ccc(-c3ccccc3)cc2)sc2c1CC[C@H](C)C2 1807819 LHRXXQCOKPMEMX-KRWDZBQOSA-N 449.572 5.734 0 50 IKAA CCOc1ccc(-c2nc(N(C(=O)C3CCCCC3)c3cccc(F)c3)sc2C)cc1 2839385 VSYOTQZPTJDCRE-UHFFFAOYSA-N 438.568 6.901 0 50 IKAA CCOc1ccc(Nc2nc(-c3sc(NC(=O)c4ccccc4)nc3C)cs2)cc1 2873506 RFRVLFMKWWFJDO-UHFFFAOYSA-N 436.562 5.970 0 50 IKAA Cn1cc(CN2CCC([C@@H](O)c3cccnc3)CC2)c(-c2ccc(C3CCCCC3)cc2)n1 12448716 ZUKLGHIMOXCQDH-MUUNZHRXSA-N 444.623 5.475 0 50 IKAA Cc1onc(C(=O)Nc2cccc(Cl)c2Cl)c1COc1cccc(C(F)(F)F)c1 13640934 IDZZFKFQIAJHOI-UHFFFAOYSA-N 445.224 6.140 0 50 IKAA C[C@H](Oc1ccc(F)cc1F)c1nnc(SCc2cccc(C(F)(F)F)c2)n1C 17096406 DDYFMZSADXBEHE-NSHDSACASA-N 429.414 5.544 0 50 IKAA Cc1cccc2c(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cc(-c3cccnc3)nc12 19637483 JCZAZOOBPZQFFL-UHFFFAOYSA-N 442.950 5.221 0 50 IKAA COc1ccc(-c2cc(C(F)F)c3c(C)nn(-c4ccc(C(=O)O)cc4)c3n2)cc1OC 20603692 HAJOSFNALXYJEN-UHFFFAOYSA-N 439.418 5.049 0 50 IKAA COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC(=O)[C@]12C 257358923 XHQVLSIVZIPGLE-MXSGCVSCSA-N 446.628 5.345 0 50 IKAA O=C(O)CS[C@@H](Nc1ncc(C(F)(F)F)cc1Cl)c1c(Cl)cccc1Cl 261495008 GHNDCKCIWPQYLB-CQSZACIVSA-N 445.677 5.989 0 50 IKAA CC(C)CN1C[C@H](c2nc(COc3ccccc3)nn2-c2ccc(C(C)(C)C)cc2)CC1=O 1875348568 VRLCYHYDVPWTHM-HXUWFJFHSA-N 446.595 5.116 0 50 IKAA COc1ccccc1NC(=O)c1ccc(OCC(=O)Nc2cc(Cl)cc(Cl)c2)cc1 955499 ZNTBNAZPIBUCQF-UHFFFAOYSA-N 445.302 5.272 0 50 IKAA O=C(COc1ccc(Br)cc1)Nc1ccc2oc(-c3ccccc3F)nc2c1 989776 WNNKBUXDYRMKGG-UHFFFAOYSA-N 441.256 5.414 0 50 IKAA Cc1ccc(C(=O)COc2cccc(NC(=O)c3ccc(Br)cc3)c2)cc1C 992999 NAZVWGSZDRQLQV-UHFFFAOYSA-N 438.321 5.580 0 50 IKAA Cc1cc(OC(F)F)ccc1NC(=O)c1cc(-c2ccncc2)nc2c(Cl)cccc12 1073826 DYTPRNAAKXPZCN-UHFFFAOYSA-N 439.849 6.112 0 50 IKAA CCOc1ccc(N2C3=[N+](CCCCC3)C[C@]2(O)c2ccc(-c3ccccc3)cc2)cc1 1800426 BZNQUXLHXUOJIT-NDEPHWFRSA-N 427.568 5.403 0 50 IKAA COc1ccc(-c2cc(C(=O)O[C@H](C)C(=O)c3ccc(C)cc3)c3cccc(C)c3n2)cc1 2079349 ILEGMPFJEPEIOD-LJQANCHMSA-N 439.511 5.955 0 50 IKAA CC(C)OC(=O)c1c(NC(=O)COc2ccc(Cl)cc2Cl)sc2c1CCCC2 2080065 JVDKPQMWTZFJSC-UHFFFAOYSA-N 442.364 5.516 0 50 IKAA C[C@@H]1C[C@@H](Nc2ccccc2)c2ccccc2N1C(=O)c1sc2ccccc2c1Cl 2266595 PHAHQWZBQIQTRX-OXQOHEQNSA-N 432.976 7.147 0 50 IKAA O=C(NC(c1ccccc1)c1ccccc1)c1cc2cc(Br)ccc2oc1=O 2866595 XJQKDUOQOAERAF-UHFFFAOYSA-N 434.289 5.075 0 50 IKAA Clc1cc(Cl)c2c(c1)[C@@H]1CC(c3ccc4ccccc4c3)=NN1[C@@H](c1ccncc1)O2 8441557 GDURNPXMLFLNTC-UKILVPOCSA-N 446.337 6.784 0 50 IKAA CCCCCN(CCCCC)C(=O)c1ccccc1C(=O)Nc1ccc(Cl)cc1Cl 8874179 XGHPIBKEOMINTQ-UHFFFAOYSA-N 449.422 7.068 0 50 IKAA COc1ccc(CN(Cc2cccnc2)C[C@H]2CCCN(C3CCCCC3)C2)c(F)c1 11667530 GRYUSYZQBPFXIX-JOCHJYFZSA-N 425.592 5.276 0 50 IKAA C[C@@H](CNC(=O)c1cccs1)Oc1ccc(CN(C)Cc2ccc3ncccc3c2)cc1 12242884 UDGYDILTLPOXTJ-IBGZPJMESA-N 445.588 5.126 0 50 IKAA O=C(Nc1cccc(-c2cc3ccccc3[nH]2)c1)[C@@H]1CCCN(C(=O)c2ccccc2F)C1 12301451 ZJKSJSGNNYMYGB-HXUWFJFHSA-N 441.506 5.465 0 50 IKAA O=c1c(CNC(c2ccccc2)c2ccccc2)cc2ccc(F)cc2n1Cc1ccccn1 14984421 ZYJNENHTXUTGFJ-UHFFFAOYSA-N 449.529 5.463 0 50 IKAA CCCCN(Cc1ccccc1)[C@H]1CCC(=O)N(Cc2cc3c(cc2Cl)OCO3)CC1 15071307 ADMQXZZCTJVENH-NRFANRHFSA-N 442.987 5.252 0 50 IKAA CCCCC(=O)Nc1ccc(NC(=O)COc2ccc(C3CCCCC3)cc2)cc1OC 16448141 CAVQRKJJNSHLJH-UHFFFAOYSA-N 438.568 5.889 0 50 IKAA CC1=C(C)C[C@@H](C(=O)O)[C@@H](C(=O)Nc2nc(-c3ccc(Cl)cc3Cl)c(C)s2)C1 17103196 QFHYKUBNONTNAA-LSDHHAIUSA-N 439.364 5.811 0 50 IKAA COc1cc(-c2ccc(SC)cc2)cc2c1OCCN(Cc1cc3ccccc3[nH]1)C2 55168095 XLTGSJKFBWVROI-UHFFFAOYSA-N 430.573 5.960 0 50 IKAA Cc1cc(N[C@H](NC(=O)O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)C(Cl)(Cl)Cl)no1 227086128 YUUIRIHCCSBENU-XTWPYSKKSA-N 426.772 5.278 0 50 IKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H](OC(=O)c5ccccc5)[C@@]4(C)CC[C@H]32)C1 242543301 JVRUDYNTKOCRNP-ZHLXYZSNSA-N 436.592 6.107 0 50 IKAA CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@@]2(C)[C@H](OC(=O)c4ccccc4)CC[C@H]32)C1 253497467 MCVIVMYFDOKJSH-GGDFWIAUSA-N 438.608 6.186 0 50 IKAA CC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)C[C@@H](O)[C@H]1[C@H]2CC[C@@]2(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@H]12 253609260 KDJPNDQOTCHXMI-UOKFHICSSA-N 446.716 7.010 0 50 IKAA CC(C)[C@@H](NC(=O)CC1(n2cccc2)CCSCC1)c1nc2ccccc2n1C(C)C 334161585 DMGWOKSVKWBOFE-HSZRJFAPSA-N 438.641 5.545 0 50 IKAA Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(C)c(C)c4)c3N2)cc1 646988 KHMYBUJMXMAJNU-WOJBJXKFSA-N 428.458 5.721 0 50 IKAA Cc1ccc(-n2c(C)nnc2SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 872581 YNAZBWCQSHSDHC-UHFFFAOYSA-N 440.878 5.287 0 50 IKAA CCOC(=O)c1ccc(NC(=O)c2ccc(CSc3nc4ccccc4o3)cc2)cc1 1051559 DEUNXAYEZGMSRS-UHFFFAOYSA-N 432.501 5.549 0 50 IKAA CCc1cccc(C)c1NC(=O)c1ccc(N(Cc2ccc(C)cc2)S(C)(=O)=O)cc1 1139429 IHLYVAVQKGOBTQ-UHFFFAOYSA-N 436.577 5.084 0 50 IKAA Cc1cccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)c1C 1302606 JHLWPEUVUHWNSS-UHFFFAOYSA-N 449.967 5.330 0 50 IKAA CC(C)Oc1cccc(-c2cc(C(=O)NC(=S)NC3CCCCC3)c3ccccc3n2)c1 2797318 QAIFTSUICILCCT-UHFFFAOYSA-N 447.604 5.626 0 50 IKAA O=C(COc1ccc2ccccc2c1Br)Nc1ccc(Cl)cc1Cl 2841412 FSKDRJKJWUGHQV-UHFFFAOYSA-N 425.109 5.927 0 50 IKAA CC[C@@H](C(=O)Nc1ccccc1C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1 2862495 WCFFLPKJZVSKBM-LJQANCHMSA-N 426.438 6.090 0 50 IKAA COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(Br)cc1Cl 2880689 JNJNHXMKZMHGHK-UHFFFAOYSA-N 449.757 5.391 0 50 IKAA CCCCOC(=O)c1c(N)n(-c2ccc(Cl)c(Cl)c2)c2nc3ccccc3nc12 3321849 NLRDUKVECMQJGX-UHFFFAOYSA-N 429.307 5.420 0 50 IKAA CCOc1ccc(/C=C2\SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)c(OCC)c1 9295882 YZKUAVQGMFIDFA-JAIQZWGSSA-N 445.924 5.057 0 50 IKAA O=C(Nc1ccc(NC(=O)c2ccccc2-c2ccccc2C(=O)O)cc1)c1cccs1 9426174 AIJZQOORSUWHJG-UHFFFAOYSA-N 442.496 5.618 0 50 IKAA O=C(N(Cc1cccnc1)C[C@@H]1CCCN(C2CCCCC2)C1)C1(c2ccccc2)CC1 11936873 SRDTXHUMIONURP-XMMPIXPASA-N 431.624 5.187 0 50 IKAA O=C(CSc1ccccc1)N(Cc1cccnc1)C[C@H]1CCCN(C2CCCCC2)C1 15074092 YBWNESZQYBYAGV-QHCPKHFHSA-N 437.653 5.247 0 50 IKAA COCCCn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(C(C)C)cc3)nc21 20605578 XERJHIXDJYPKQS-UHFFFAOYSA-N 437.487 5.300 0 50 IKAA Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc(F)cc2)cc1 100700379 VKTHWCUSUZHQKJ-GMAHTHKFSA-N 437.312 6.139 0 50 IKAA C[C@@H]1CC[C@H](O)[C@@H]([C@H]2CCCCN2CC(=O)Nc2c(Cl)cc(Cl)cc2Cl)C1 241401080 NBAFJOBNCOROPQ-FOZNTRSISA-N 433.807 5.237 0 50 IKAA COC(=O)CN1C(c2ccccc2Cl)=Nc2cc(Cl)ccc2[C@H]1c1ccccc1 252507464 WMMZPBFOTDRVEB-JOCHJYFZSA-N 425.315 5.650 0 50 IKAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@@]12C 257356109 FVYCOKNQUSFTBH-VDRIKBFUSA-N 448.644 5.137 0 50 IKAA C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C/C(=C\c1ccc(OC(F)(F)F)cc1)[C@@H]2O 390834917 RIONAUVSGZOBSY-PDQRKMNRSA-N 444.493 6.201 0 50 IKAA CN1CC(=Cc2ccc(SC(F)(F)F)cc2)c2nc3ccccc3c(C(=O)O)c2C1 1857528414 VKEVKYGREYJSQC-UHFFFAOYSA-N 430.451 5.531 0 50 IKAA C[C@@H](c1ccncc1)n1nc(-c2cccc(N3CCCC3)n2)nc1CCCC1CCCC1 1875349404 WAHYYLLGUKWGPQ-FQEVSTJZSA-N 430.600 5.458 0 50 IKAA NC[C@H](C(=O)Nc1nc2cccc(Cl)c2n1Cc1ccccc1)c1ccccc1Cl 2325824931 WEGBKPBDQKKOGE-KRWDZBQOSA-N 439.346 5.072 0 50 IKAA CC1=C(C(=O)OC2CCCCCC2)[C@@H](c2cccc(OCc3ccccc3)c2)NC(=O)N1 706486 DMESKGSHSCTCQG-XMMPIXPASA-N 434.536 5.160 0 50 IKAA Cc1ccccc1O[C@H]1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1ccc2c(c1)OCO2 720507 QWWVMSACURUBBB-FGZHOGPDSA-N 441.405 5.278 0 50 IKAA COc1c(Cl)cc(C(=O)Nc2ccc(-c3nc4ccccc4o3)c(O)c2)cc1Cl 1207283 HWPLGYNEUOLPHS-UHFFFAOYSA-N 429.259 5.768 0 50 IKAA Cc1ccc2nc(NC(=O)c3ccn(COc4ccc(Cl)cc4Cl)n3)sc2c1 2795419 RPDNNWFYVOQCDH-UHFFFAOYSA-N 433.320 5.397 0 50 IKAA CC(C)(C)c1ccc(C(=O)Oc2cccc(/C=C3/N=C(c4cccc(F)c4)OC3=O)c2)cc1 2813740 XADCFQUJMOSHPA-HZHRSRAPSA-N 443.474 5.687 0 50 IKAA CCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccccc2)cc1 2861795 ITTLERJJWAHLET-XMMPIXPASA-N 425.484 5.327 0 50 IKAA Cc1cc(NC(=S)NC(=O)c2ccc(Cl)cc2)ccc1-c1cc2ccccc2oc1=O 2957281 BIXHEXNTOWPZPJ-UHFFFAOYSA-N 448.931 5.549 0 50 IKAA COc1cc(Cl)ccc1NC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O 3081013 VFWCJKHDSWEEBR-UHFFFAOYSA-N 443.497 5.913 0 50 IKAA CC[C@@]1(C)C[C@@](CCNC(=O)c2ccc(OCC(C)C)cc2)(c2ccc(F)cc2)CCO1 16115925 UXYBJIUSAKZAAD-SVBPBHIXSA-N 441.587 5.898 0 50 IKAA Clc1ccc2c(c1)[C@H]1CC(c3ccc(Br)cc3)=NN1[C@@H](c1ccccc1)O2 19893319 IMALJVZAXDXOPP-IFMALSPDSA-N 439.740 6.345 0 50 IKAA O=C(c1ccc(I)cc1)c1cn(CCCCCF)c2ccccc12 64859708 JBWNGBBXXDDHBJ-UHFFFAOYSA-N 435.280 5.617 0 50 IKAA in-vitro CCCCCn1c(=O)c(C(=O)Nc2ccc(C)cc2Br)c(O)c2ccccc21 100658293 KCBKTBYMIPAVCF-UHFFFAOYSA-N 443.341 5.221 0 50 IKAA CCCCCOc1ccc(OC(=O)c2ccc([C@H]3CC[C@H](CCCCC)CC3)cc2)cc1 245189217 BJNNOFQXTSZGIC-RQNOJGIXSA-N 436.636 8.329 0 50 IKAA Cc1cccc2c1[C@@H](C)C[C@H]2CC(=O)Nc1cccc(-c2nc3ccc(Cl)cc3[nH]2)c1 1875353294 ZHWSNLOUBHWBAI-WMZOPIPTSA-N 429.951 6.811 0 50 IKAA CS(=O)(=O)Nc1ccc(-c2csc(=Nc3cccc(Oc4ccccc4)c3)[nH]2)cc1 2325824238 VQYVDLUHISSHQX-UHFFFAOYSA-N 437.546 5.139 0 50 IKAA COc1cccc(Nc2nc(-c3cccc(N4C(=O)c5ccccc5C4=O)c3)cs2)c1 712870 ZTAAHOUARHTYJS-UHFFFAOYSA-N 427.485 5.363 0 50 IKAA Cc1cccc(C)c1N(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1 1050640 UOFFTQWHVYCGOF-UHFFFAOYSA-N 430.367 5.461 0 50 IKAA Cc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ncccc4o3)ccc2Cl)c(C)c1 1108660 KRHGWYGCZBYEID-UHFFFAOYSA-N 436.924 5.287 0 50 IKAA CCOP(=O)(OCC)[C@@H](Nc1ccc(Br)cc1)c1c[nH]c2ccccc12 2290378 METXACFDJKABQA-LJQANCHMSA-N 437.274 6.307 0 50 IKAA CCCOC(=O)c1c(NC(=O)c2c(F)c(F)c(F)c(F)c2F)sc2c1CC[C@H](C)C2 2737028 NVEUSHDCBOLLHL-QMMMGPOBSA-N 447.425 5.388 0 50 IKAA O=C(Nc1cc(-c2nc3ccccc3o2)ccc1Cl)C(c1ccccc1)c1ccccc1 2983014 BPCMOVVMTUXOPF-UHFFFAOYSA-N 438.914 6.919 0 50 IKAA C[C@@H](Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)coc2c1)C(=O)OC1CCCCC1 4289773 VFJBVONYRVCFGH-OAHLLOKOSA-N 426.896 5.757 0 50 IKAA biogenic O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1CCNc1cccc2ccccc12 8397112 WQXHEGTWVZPWKT-PAIGMYNKSA-N 444.534 5.144 0 50 IKAA CCCOC(=O)c1c(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)sc(C)c1-c1ccc(F)cc1 8455777 SFMXPEBFSFQEGH-IAGOWNOFSA-N 447.528 5.259 0 50 IKAA CC1(C)C[C@H](NC(=S)Nc2ccccc2)C[C@](C)(CNC(=S)Nc2ccccc2)C1 8846828 LOOAQHXYFFVKPS-RDPSFJRHSA-N 440.682 5.545 0 50 IKAA Cc1cc(C)n(-c2cccc(CN3CCC[C@H](CCC(=O)Nc4ccccc4F)C3)c2)n1 11817910 RMTLLXIHIDOLOB-OAQYLSRUSA-N 434.559 5.259 0 50 IKAA C[C@H](CCN1CCC(n2nccc2NC(=O)c2ccccc2Cl)CC1)c1ccccc1 11947407 TXFJKTZILYPGMY-LJQANCHMSA-N 436.987 5.620 0 50 IKAA COc1ccc(-c2nc3cc(F)ccc3n2C2CCN(C(=O)C(C)(C)C)CC2)cc1OC 12242472 OJKIWFFQOOFSGR-UHFFFAOYSA-N 439.531 5.069 0 50 IKAA Cc1ncsc1C(=O)N1N=C2/C(=C/c3cccs3)C[C@H](C)C[C@@H]2[C@H]1c1cccs1 13881940 VEDPLASXZAZMKR-FTKQNEHJSA-N 439.631 6.257 0 50 IKAA O=C(Nc1ccccc1)N[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1 15770324 AFVCXVSQWXVMFN-UHFFFAOYSA-O 442.542 6.751 0 50 IKAA Clc1ccccc1[C@@H]1Oc2ccccc2[C@H]2CC(c3ccc(Br)cc3)=NN12 19924584 QXXFLKRMBGUMJP-IRLDBZIGSA-N 439.740 6.345 0 50 IKAA O=C(OCc1ccccc1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1 36094586 XOAGXYJGAZOTAA-GDLZYMKVSA-N 435.567 6.044 0 50 IKAA CCOc1ccccc1-c1nc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c(C)o1 55211418 KOHRDXSVSQWHAY-UHFFFAOYSA-N 445.485 5.390 0 50 IKAA CC(C)(c1ccccc1)c1ccc(Oc2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)cc1 239174286 PRSPEYOGYGQESV-IHKGIWLBSA-N 449.550 6.116 0 50 IKAA CC(=O)O[C@@H]1C[C@@H]2CC[C@@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@]4(C)CC[C@@H]3[C@]2(C)CC1=O 257348330 DKOFZQMYSDOQHR-PYOFNSSPSA-N 444.700 7.218 0 50 IKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C(C)(C)C(=O)C(C)(C)C[C@]4(C)[C@@H]3CC[C@@]12C 257348415 FJMOGZOGGOQQDM-JIIFXDFISA-N 440.756 8.869 0 50 IKAA Cc1nc(-c2ccccc2)sc1C(=O)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@@H]34)[C@@H]21 299754396 JBYMGGHUFOKKPL-CWBXHPNXSA-N 433.621 5.154 0 50 IKAA biogenic O=C1C[C@H](C(=O)Nc2cccnc2Oc2ccc(Cl)cc2Cl)c2ccc(F)cc2N1 469880946 OSAVSLQYERKKJZ-AWEZNQCLSA-N 446.265 5.384 0 50 IKAA O=C(NCC12CCC(CC1)CC2)c1cn(Cc2ccccc2)nc1-c1ccc(Cl)cc1 1875343110 QQFOIOUASJXBMS-UHFFFAOYSA-N 433.983 5.952 0 50 IKAA COc1ccc(C(=O)Nc2ccc(Nc3ccccc3)cc2)cc1I 670806 HGOIHULSJVEGAC-UHFFFAOYSA-N 444.272 5.296 0 50 IKAA COc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4o3)c2)cc1Cl 881937 JOFZTFBXLGRNFS-UHFFFAOYSA-N 437.908 5.284 0 50 IKAA CC[C@H](Oc1ccccc1)C(=O)Nc1ccc(C)cc1NC(=O)[C@H](CC)Oc1ccccc1 1115183 FNDNFNGDOOWAOK-DQEYMECFSA-N 446.547 5.587 0 50 IKAA O=C(CCC(=O)NC(c1ccccc1)c1ccccc1)NC(c1ccccc1)c1ccccc1 2774411 IILRWMNLOIFPAB-UHFFFAOYSA-N 448.566 5.578 0 50 IKAA Cc1ccc(CN2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@@H]2c2ccccc2F)cc1 2862320 PMFLUVRSCDUNRI-DEOSSOPVSA-N 427.475 5.603 0 50 IKAA CC[C@H](Oc1ccc2ccccc2c1)C(=O)N[C@@H](c1ccccc1)c1ccc(OC)cc1 4828184 XYJUBXQNPJCOJU-SVBPBHIXSA-N 425.528 5.912 0 50 IKAA COc1cc(Cl)c([C@H]2Oc3ccccc3[C@@H]3CC(c4cccs4)=NN32)cc1OC 8396779 FJAONGRPFCIEFY-HTAPYJJXSA-N 426.925 5.661 0 50 IKAA O=C(NC12CC3CC(CC(C3)C1)C2)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccccc1)N2 8444767 UANNKVWIAGLVDX-DAVKGZNBSA-N 444.501 5.242 0 50 IKAA Cc1ccccc1[C@H]1CCCN(C(=O)c2cn(C(c3ccccc3)c3ccccc3)nn2)C1 12228815 YLPILVUSTREZFH-DEOSSOPVSA-N 436.559 5.244 0 50 IKAA Cc1ccc(Cl)cc1NC(=S)Nc1ccn(Cc2ccc(Cl)cc2Cl)n1 13330423 SQPJCJCSWRMWHT-UHFFFAOYSA-N 425.772 6.009 0 50 IKAA COc1ccc(Cl)cc1-c1cc2c(c(OC)c1)OCCN(Cc1ccccc1F)C2 14976408 SROZKRYMYBWVCZ-UHFFFAOYSA-N 427.903 5.558 0 50 IKAA COc1ccc(F)c(CN(Cc2cccnc2)C[C@H]2CCCN(C3CCCCC3)C2)c1 15064567 WMBPBXQHCNXEAE-JOCHJYFZSA-N 425.592 5.276 0 50 IKAA Brc1cccc(CN2CCN(Cc3cccc(Oc4ccccc4)c3)CC2)c1 19369679 TWOCOSCSZNJPSZ-UHFFFAOYSA-N 437.381 5.559 0 50 IKAA O=C(N[C@H](Nc1nc2ccc(Cl)cc2s1)C(Cl)(Cl)Cl)c1ccccc1 19893059 LKWSJGYVRZPQPN-CQSZACIVSA-N 435.163 5.488 0 50 IKAA Cc1ccc(S(=O)(=O)/C(=C\Sc2ccc(Cl)cc2)NC(=O)c2ccccc2)cc1 19894028 BMSFQZRYEJLKFE-QNGOZBTKSA-N 443.977 5.443 0 50 IKAA Cc1nn(-c2ccccc2F)c2nc(-c3ccc(Br)cc3)cc(C(F)F)c12 20603210 PNCBRKWRUSHHJF-UHFFFAOYSA-N 432.243 6.235 0 50 IKAA Cc1cc(OCC(=O)Nc2ccc(Cl)c(-c3nc4ncccc4o3)c2)cc(C)c1Cl 22135467 FUTUKPFFWZCKMP-UHFFFAOYSA-N 442.302 5.831 0 50 IKAA Fc1cccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccccc2F)N2NC=NC2=N3)c1 25783925 MTHWFNCRTHBAJG-PKTZIBPZSA-N 448.860 5.422 0 50 IKAA O=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc(Br)cc1 196307824 BIJWIKWIRLDHCU-UHFFFAOYSA-N 449.392 5.039 0 50 IKAA CC(=O)[C@@H]1C[C@H](C(=O)c2ccccc2)N2c3ccccc3C=C(c3ccc4ccccc4n3)[C@@H]12 226873552 VGHIIJSHMNDPAA-TWRBBEJXSA-N 444.534 5.824 0 50 IKAA COc1cccc(C2=NN3[C@H](c4cccnc4)Oc4ccc(Br)cc4[C@H]3C2)c1 239339097 LROVZOAGPFJGQA-IRLDBZIGSA-N 436.309 5.095 0 50 IKAA Cc1cccc(NC(=O)[C@@H]2[C@H](c3ccccc3)C=C[C@H](c3ccccc3)[C@H]2C(=O)O)c1C 240499971 NPWMPGMYSMFHAR-BKJQLSFMSA-N 425.528 5.696 0 50 IKAA Cc1ccc(-c2nc(NC(=O)[C@@H]3C[C@@H]3c3ccccc3)sc2NC(=O)c2ccco2)cc1 1857798820 BZKYEWRJJFRTGY-RTBURBONSA-N 443.528 5.706 0 50 IKAA Cc1nc(COc2ccccc2)sc1-c1nc([C@@H]2CCCO2)nn1C1CCC(C)CC1 1875348442 QPFPHQVKOMGUSR-NLPFYKDJSA-N 438.597 5.892 0 50 IKAA COc1ccc(NC[C@H](O)Cn2c3ccc(Cl)cc3c3cc(Cl)ccc32)c(OC)c1 626719 FTPKDETUNPEZGI-INIZCTEOSA-N 445.346 5.592 0 50 IKAA Cc1cc(N2CCCC2=O)c(NC(=O)c2ccccc2C)cc1NC(=O)c1ccccc1C 1442297 FUZSEVSSJUBKNV-UHFFFAOYSA-N 441.531 5.243 0 50 IKAA CC(C)C(=O)Oc1ccc2c(=O)c(Oc3ccc4ccccc4c3)c(C(F)(F)F)oc2c1 1771761 PEYPOSUFJHQELN-UHFFFAOYSA-N 442.389 6.319 0 50 IKAA O=C(/C=C/c1ccc(Cl)cc1)Nc1ccccc1NC(=O)/C=C/c1ccc(Cl)cc1 2115044 MVJSHACVBUOGCS-KAVGSWPWSA-N 437.326 6.297 0 50 IKAA O=C(Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1)c1sc2ccccc2c1Cl 2969262 KQIJQNAFZDVBSS-UHFFFAOYSA-N 439.323 7.269 0 50 IKAA CCN(CC)C(=O)c1c(NC(=O)c2ccc(F)cc2)sc2c1CC[C@H](C(C)(C)C)C2 4702090 QCRXXRHCEANMGX-INIZCTEOSA-N 430.589 5.773 0 50 IKAA CCOC(=O)c1[nH]c2c(c1Cc1ccccc1OC)C(=O)C[C@@H](c1ccc(OCC)cc1)C2 8594119 OHLILFMIUCOFMV-IBGZPJMESA-N 447.531 5.102 0 50 IKAA Cc1ccc2cc(CN(C[C@@H]3CCCO3)C(=O)C3CCCCC3)c(-c3cccs3)nc2c1 14982427 RXRSVMAQJYYAMG-QHCPKHFHSA-N 448.632 6.360 0 50 IKAA CCOc1cc(CNC2CCCCCCC2)ccc1OCC(=O)Nc1ccc(OC)cc1 16382776 GALQIBJZOYBHDW-UHFFFAOYSA-N 440.584 5.314 0 50 IKAA CCn1c(SCC(=O)Nc2ccccc2C)nnc1[C@H]1C[C@H]1c1ccc(Cl)cc1 17095227 JKSIXAZGKFNCSJ-ROUUACIJSA-N 426.973 5.262 0 50 IKAA Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CN1CCC[C@@H]1c1nc2ccc(F)cc2[nH]1 23232039 QCVNPACAVTXFFU-HXUWFJFHSA-N 444.432 6.021 0 50 IKAA CC(=O)N1N=C(c2c(O)nc3cc(Cl)ccc3c2-c2ccccc2)C[C@H]1c1ccccn1 225781377 QSXQVBGTBXVONN-QFIPXVFZSA-N 442.906 5.353 0 50 IKAA CC1=C(C)/C(=C/c2[nH]c([C@H](C)c3[nH]c(/C=C4/N=CC(C)=C4C)c(C)c3C)c(C)c2C)N=C1 252441328 QDWMWIXQAFTKNS-LBRPBARBSA-N 426.608 7.252 0 50 IKAA CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H](CC(=O)O)[C@](C)(CC(=O)O)[C@H]3CC[C@]21C 257350020 UBZMQZYNZYTSBT-SYPYCNLFSA-N 446.672 7.039 0 50 IKAA C[C@H]1N(c2nnc(-c3cccc4ccccc34)n2C[C@@H]2CCCCO2)CCC12CCOCC2 461884119 YJOAAXCKPXLJIK-IRLDBZIGSA-N 446.595 5.063 0 50 IKAA CCOc1ccc([C@H](C)NC(=O)Nc2ccc(-n3nnc4ccccc43)cc2)cc1OCC 1875327898 OVTRWRVQARWIHU-KRWDZBQOSA-N 445.523 5.101 0 50 IKAA CC(C)(C)CCC(=O)N1CCCC[C@@H]1[C@H]1CCCN1c1nnc(-c2ccccc2)s1 1875337243 URBDZZUDIQSNPD-WOJBJXKFSA-N 426.630 5.381 0 50 IKAA Cc1cccc(N(CC(=O)Nc2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)c1C 1166290 AMIFLNGHGIFFAD-UHFFFAOYSA-N 436.577 5.261 0 50 IKAA CC(C)c1nc2sc3c(c2c(=O)n1N)C[C@@H](c1ccccc1)S[C@@H]3c1ccccc1 1812425 MHHNOAAPAKEYPH-AZUAARDMSA-N 433.602 5.415 0 50 IKAA CC(C)c1ccc(C(=O)NCc2cccc(CNC(=O)c3ccc(C(C)C)cc3)c2)cc1 2114899 AJZIMSPZQWILAE-UHFFFAOYSA-N 428.576 5.793 0 50 IKAA O=C(C[C@@H](c1ccccc1Cl)[C@@H]1CCCCCCC1=O)c1c(Cl)cccc1Cl 2171717 PSMANHDZVUVACW-IRXDYDNUSA-N 437.794 7.543 0 50 IKAA COc1ccc(-c2nnc(SC/C=C/c3ccccc3)n2-c2ccc(Cl)cc2)cc1 2506936 LZROLPGTMVRYGU-VMPITWQZSA-N 433.964 6.402 0 50 IKAA O=C(CCSCCC(=O)Nc1ccc(F)c(Cl)c1)Nc1ccc(F)c(Cl)c1 2748444 CPXNLYBCRBSBJY-UHFFFAOYSA-N 433.307 5.362 0 50 IKAA CCCCc1ccc(NC(=O)c2cc3cc(Br)cc(OC)c3oc2=O)cc1 2842131 HVVYTWRTANDKRJ-UHFFFAOYSA-N 430.298 5.159 0 50 IKAA Nc1c(C(=O)c2ccc(Cl)cc2Cl)sc2nc(C(F)F)cc(-c3ccccc3)c12 8450969 JZPVRURUGYRHGD-UHFFFAOYSA-N 449.309 7.021 0 50 IKAA O=C(Nc1ccccc1)/C(=C\c1ccc(O)cc1)NC(=O)c1ccc(Cl)cc1Cl 9031482 DGPQCLFNRCJQGN-UDWIEESQSA-N 427.287 5.109 0 50 IKAA CN(C[C@@H]1CCCN(CCc2cccc(C(F)(F)F)c2)C1)C(=O)c1cc2ccccc2o1 12026942 LAWLMWXCXTWFNM-IBGZPJMESA-N 444.497 5.478 0 50 IKAA Cc1ccccc1[C@@H]1CCCN(C(=O)c2cc(COc3cccc4cnccc34)on2)C1 12595956 WEVYKDBVBFCILB-HXUWFJFHSA-N 427.504 5.130 0 50 IKAA COc1cccc(C(=O)N(Cc2cc3ccc(C)cc3[nH]c2=O)c2cc(C)ccc2C)c1 16946133 JKXNWHYEWYEJIQ-UHFFFAOYSA-N 426.516 5.309 0 50 IKAA COc1cccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2cccs2)c1 19800561 VNDXCIRJPYCTHW-WIYYLYMNSA-N 441.350 5.762 0 50 IKAA CCOc1ccc2c(c1)[C@H]1CC(c3ccccc3)=NN1[C@@H](c1cccc(OC)c1OC)O2 25582918 YOBSMYXMJKDADT-ATIYNZHBSA-N 430.504 5.345 0 50 IKAA COc1ccc(C2=NN(C(=S)Nc3ccccc3)[C@H](c3cnc4ccccc4n3)C2)cc1 225508022 OXBUKYWIJPVXNL-DEOSSOPVSA-N 439.544 5.187 0 50 IKAA O=C1c2ccccc2[C@]2(O)[C@@H]1[C@H](c1ccccc1)[C@@H](c1ccccc1)[C@]2(O)c1ccccc1 248069060 XIHNGQBYDVKORK-OGENLJSJSA-N 432.519 5.156 0 50 IKAA CC[C@H](C)NC(=O)[C@@H]1C[C@H](C)N(Cc2nc(-c3ccc(Cl)cc3)no2)[C@H]2CCCC[C@H]21 248264818 XLGCRVRNEPZDCK-WYZBVHOTSA-N 445.007 5.074 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@]2(C)[C@@H]3CC[C@@H]2[C@H](C)CC[C@@H](C)C(C)C)C1 257355821 CVXQLNHSKSSFSQ-FZXHBKHRSA-N 444.744 8.285 0 50 IKAA COc1ccc(-n2nc(-c3ccnc(Cl)c3)nc2[C@@H]2CCc3ccccc32)cc1OC 1875348335 NPEJMMZFWARQEB-LJQANCHMSA-N 432.911 5.078 0 50 IKAA CSc1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2ccc(C)cc2)N2NC=NC2=N3)cc1 635905 BCCLDKHKGGZOJH-LOSJGSFVSA-N 438.556 5.521 0 50 IKAA Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)c(Br)c3)o2)cc1 1134159 HMZLZDSKACEWGK-UHFFFAOYSA-N 438.734 5.192 0 50 IKAA Cc1ccc2oc(-c3ccc(Cl)c(NC(=O)c4ccc(Br)o4)c3)nc2c1 1157748 AFQVQVPAWFSMJB-UHFFFAOYSA-N 431.673 6.064 0 50 IKAA CCSc1nc2c(c(=O)n1-c1ccc(OC)cc1)C1(CCCCC1)Cc1ccccc1-2 1819867 VKRZERIGZXUZRV-UHFFFAOYSA-N 432.589 5.778 0 50 IKAA biogenic COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc(N2CCCCC2)c(Cl)c1 2054023 FFPRWBPEVPRXOC-UHFFFAOYSA-N 438.380 5.119 0 50 IKAA CC[C@H]1CCc2c(sc(NC(=O)c3cc4ccccc4oc3=O)c2C(=O)OC(C)C)C1 2091147 JQKYWXHCMNJKRB-AWEZNQCLSA-N 439.533 5.187 0 50 IKAA CCOC(=O)c1c(NC(=O)CCCC(=O)O)sc(C)c1-c1ccc([C@H](C)CC)cc1 2762335 IOULTOQIAVQLKQ-CQSZACIVSA-N 431.554 5.607 0 50 IKAA CCCOc1ccc(C(=O)NC(=S)Nc2nc(-c3ccc4ccccc4c3)cs2)cc1 2997295 WHFXPQDGJSXXQP-UHFFFAOYSA-N 447.585 5.879 0 50 IKAA COC(=O)c1c(-c2ccc(C(C)C)cc2)c(C=O)n(CCc2ccc(OC)c(OC)c2)c1C 4237704 UILUTNZSUNQAFD-UHFFFAOYSA-N 449.547 5.446 0 50 IKAA O=C(Nc1ccccc1Br)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 8688108 ZTAFQAUJCYSWEY-UHFFFAOYSA-N 429.145 5.110 0 50 IKAA COc1cc(CN2CC[C@@H](c3cccc(F)c3)Sc3ccccc32)cc(OC)c1O 11913607 WNUXVIJVRVQAAJ-QFIPXVFZSA-N 425.525 5.792 0 50 IKAA COc1cc(OC)c(NC(=O)Nc2c(C)nn(Cc3ccccc3C)c2C)cc1Cl 13331490 FKFZTRRAQNVFFO-UHFFFAOYSA-N 428.920 5.171 0 50 IKAA O=C(c1cc(-c2cccnc2)nc2ccc(Cl)cc12)N1CCC(Cc2ccccc2)CC1 16392750 CGYPTPNNMGIGJZ-UHFFFAOYSA-N 441.962 6.045 0 50 IKAA CC[C@@H](C)n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccc(Cl)c(Cl)c3)nc21 20603580 LSNXOIWKOWDJRB-MRVPVSSYSA-N 430.307 6.336 0 50 IKAA COc1cccc([C@]2(C)CCN(CCC=C(c3ccc(F)cc3)c3ccc(F)cc3)C2)c1 96027706 VLVGEWFINOURNZ-MUUNZHRXSA-N 433.542 6.459 0 50 IKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@]3(C)/C=C(\C)O)cc1 104073585 YLSMCVTZUOBINC-JAIUKNDESA-N 429.314 5.179 0 50 IKAA CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(Br)ccc3c2)[nH]1 113306699 YRKPXLLHPXXZJJ-IBGZPJMESA-N 442.357 6.064 0 50 IKAA O=C1[C@H]2[C@@H](c3ccccc3)N(c3ccccc3)O[C@H]2C(=O)N1c1cc(Cl)cc(Cl)c1 229978264 VFLVERBIEIQBPN-PWRODBHTSA-N 439.298 5.045 0 50 IKAA CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)COC(=O)[C@H](Sc1ccccc1)c1ccccc1 242324436 ZBGFAOCRDSWENG-CDLYNWKESA-N 440.605 6.067 0 50 IKAA C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]34C[C@]3(CC[C@@H]3[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]34C)[C@H]12 254499314 ULWYRERWMYGJNF-SXRMPQFMSA-N 426.729 7.859 0 50 IKAA O=C1[C@H]2[C@@H](c3ccccc3)N[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)O[C@H]2c1ccccc1 257348714 IBONGHOLTHILSV-RNTWBITASA-N 445.562 6.387 0 50 IKAA O=C(c1ccc(F)cc1)c1oc2ccccc2c1NC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1 1775978129 ZYIUEJKNDVJMKQ-UXHICEINSA-N 433.866 6.199 0 50 IKAA COc1ccccc1-c1nc(C(=O)OCc2noc(-c3ccc(Cl)cc3)c2C)cs1 1875336154 TXYPLKSTMSYJGM-UHFFFAOYSA-N 440.908 5.793 0 50 IKAA Cc1ccccc1C[C@H](CO)CN[C@@H](Cc1ccccc1Br)c1ccco1 2325841727 DYRXJSHBWKMABA-AVRDEDQJSA-N 428.370 5.075 0 50 IKAA C[C@H](CC(=O)N1C(=O)OC[C@H]1c1ccccc1)c1cn(Cc2ccccc2)c2ccccc12 643590 JMKHMPCWYVWVRX-IBVKSMDESA-N 438.527 5.903 0 50 IKAA C[C@]1(O)CC(=O)[C@H](C(=O)c2ccccc2)[C@@H](c2ccc(Cl)cc2)[C@H]1C(=O)c1ccccc1 860866 ORXBTMMYPIUXLC-HKQJZWTQSA-N 446.930 5.146 0 50 IKAA O=C(COc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1)Nc1cccc(Cl)c1 935800 OSSKPPLQYZZTCC-UHFFFAOYSA-N 448.828 5.629 0 50 IKAA COc1ccccc1C(=O)Nc1cc2ccccc2cc1NC(=O)c1ccccc1OC 1139266 JXEOTHWJAKQHCU-UHFFFAOYSA-N 426.472 5.362 0 50 IKAA COc1ccc(-c2nnc(SCC(=O)c3ccc(C)cc3)n2-c2ccc(Cl)cc2)cc1 2263129 RQPTWDRIRRDLRF-UHFFFAOYSA-N 449.963 5.880 0 50 IKAA CCn1c(CC(C)C)nnc1Sc1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O 2739598 DPPVKZDTSMTKKD-UHFFFAOYSA-N 438.984 5.810 0 50 IKAA Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)Nc3ccn(Cc4ccccc4)n3)cc12 2784563 XVKYEFWEQYZLGK-UHFFFAOYSA-N 434.543 5.804 0 50 IKAA O=C(Nc1ccc(-c2ccc(NC(=O)c3ccccc3F)cc2)cc1)c1ccccc1F 2821121 KOLNFYAKVFUCCW-UHFFFAOYSA-N 428.438 6.136 0 50 IKAA Cc1cccc(C)c1NC(=O)COc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl 2841753 ZDPAOIJDQPNRJE-UHFFFAOYSA-N 433.891 5.748 0 50 IKAA Cc1ccc(C(C)C)c(O[C@H](C)C(=O)Nc2nnc(SCc3ccccc3C)s2)c1 2872297 RZHDKBRVWJKYSA-QGZVFWFLSA-N 441.622 5.977 0 50 IKAA CCC(=O)Nc1sc2c(c1C(=O)Nc1ccccc1C(=O)OC)CC[C@@H](C(C)(C)C)C2 2991096 NFOXADPQQHCULZ-CQSZACIVSA-N 442.581 5.287 0 50 IKAA Cc1cc(O)c(C(C)C)cc1C1(c2cc(C(C)C)c(O)cc2C)OC(=O)c2ccccc21 3860920 LDKDGDIWEUUXSH-UHFFFAOYSA-N 430.544 6.424 0 50 IKAA in-vitro CCCCCCOc1cccc(NC(=O)OC(CN2CCCCC2)CN2CCCCC2)c1 4577995 BEKLEORFGKMQCI-UHFFFAOYSA-N 445.648 5.535 0 50 IKAA CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C 4654608 ONQRKEUAIJMULO-YBXTVTTCSA-N 426.729 8.169 0 50 IKAA biogenic,in-vitro COc1ccc(NC(=O)CC[C@@H]2CCCN(Cc3ccccc3OC(F)F)C2)c(C)c1 11944308 RRLKYHCKDSUQNS-SFHVURJKSA-N 432.511 5.236 0 50 IKAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)N1CCN(Cc2ccccc2Cl)CC1 13320549 LJCUMQRUMXKHLY-UHFFFAOYSA-N 432.273 5.362 0 50 IKAA O=c1c2cc(Br)ccc2nc(/C=C/c2c[nH]c3ccccc23)n1-c1ccccc1 13661715 YCUZGRWQQHMZPL-JLHYYAGUSA-N 442.316 5.800 0 50 IKAA Nc1ccc(Oc2ccc(Oc3ccc(N)cc3C(F)(F)F)cc2)c(C(F)(F)F)c1 21985303 LACZRKUWKHQVKS-UHFFFAOYSA-N 428.332 6.473 0 50 IKAA BrC1(Br)[C@H]2C[C@@]34CCCCCCCCCCCC[C@]21C[C@H]3C4 104289781 QCLYBYFXWFMUIO-XWSJACJDSA-N 432.284 7.584 0 50 IKAA CCn1nc(C)c(/C=C2\C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2O)c1C 147169399 DGHNSOORNPGMCA-NJKLIUONSA-N 426.645 5.278 0 50 IKAA C[C@H](NC(=O)c1nn2c(c1Cl)N[C@H](c1ccccc1)C[C@H]2C(F)(F)F)c1ccccc1 245231312 BJGAFGXADZUOAB-JQFCIGGWSA-N 448.876 5.688 0 50 IKAA O=C(CSc1nc(-c2ccc(Cl)cc2)cc(C(F)(F)F)n1)N[C@H]1C[C@H]2CC[C@H]1C2 247654864 ONRQOORXODLFNX-WHOFXGATSA-N 441.906 5.213 0 50 IKAA O=C1C[C@@H](c2cc(F)c(F)c(F)c2)c2c(ccc(C(=O)c3ccc(Cl)cc3)c2O)O1 409415510 MUACLNYDJVTGNH-AWEZNQCLSA-N 432.781 5.135 0 50 IKAA CCOc1ccc([C@@H]2C[C@@H]2C(=O)NCc2ccc(OCc3ccccc3F)c(OC)c2)cc1 1775964907 KZNLBLIXSIQQDL-GOTSBHOMSA-N 449.522 5.232 0 50 IKAA COc1ccc([C@H]2[C@H](Oc3ccc(Cl)cc3C)C(=O)N2c2ccc(F)cc2)cc1OC 720688 GNKVHPRDURDAKZ-GOTSBHOMSA-N 441.886 5.340 0 50 IKAA CCOC(=O)Oc1ccc2c(=O)c(-c3ccc(OC)c(OC)c3)c(C(F)(F)F)oc2c1 939989 UMTXSWXGQKREAY-UHFFFAOYSA-N 438.354 5.031 0 50 IKAA biogenic COc1ccc(CNC(=O)c2cc(-c3cccc(Cl)c3)nc3ccccc23)cc1OC 1068225 RHEUCOWWJRCSMV-UHFFFAOYSA-N 432.907 5.502 0 50 IKAA COc1ccc(-c2nc(N(C(=O)C3CCCCC3)c3cc(C)ccc3C)sc2C)cc1 2839352 UZOUHYIMVWOVJW-UHFFFAOYSA-N 434.605 6.989 0 50 IKAA CCOC(=O)c1[nH]c2c(c1CCC1CCCCC1)C(=O)C[C@H](c1ccc(C(C)(C)C)cc1)C2 9559836 RTIUTDLCBMGWSF-OAQYLSRUSA-N 449.635 6.915 0 50 IKAA CCOc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2cnc(SC)nc2)cc1 12027289 OQTCOERKVXUIOI-DEOSSOPVSA-N 430.577 5.226 0 50 IKAA CCc1nc(C)c(C(=O)N2CCC[C@@H](C(=O)Nc3cccc(-c4cccc(C)c4)c3)C2)o1 15074944 YLNTWJCSICLESN-OAQYLSRUSA-N 431.536 5.012 0 50 IKAA Cc1ccccc1-n1nnnc1[C@H](c1ccccc1)N(C)Cc1cccc(Cl)c1Cl 16677722 HMGAGESVSHECHH-QFIPXVFZSA-N 438.362 5.499 0 50 IKAA c1ccc(-c2c[s+]c(-c3ccc(-c4sc(-c5ccccc5)c[s+]4)cc3)s2)cc1 25784143 BBICVCHBXYLJIP-UHFFFAOYSA-N 432.660 9.163 0 50 IKAA CCC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C 36371713 QHOMXCCLTQDVMP-JNSQHCQWSA-N 428.657 6.893 0 50 IKAA Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@]2(C)C(=O)[C@@]3(C)C(c3ccccc3)=C2c2ccccc2)cc1 100452810 ZPPGVVUUFXRXQE-RCYOKLDESA-N 447.534 5.321 0 50 IKAA COc1ccc(Br)cc1[C@@H]1Nc2ccc(C(=O)O)cc2[C@@H]2[C@H]3CC[C@@H](C3)[C@H]12 244787955 QGXWXFJKVQKCMT-XEHFDHBKSA-N 428.326 5.452 0 50 IKAA CCCO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H]([C@H](C)CCCC(C)C)[C@]4(C)CC[C@H]32)C1 253609129 BBQNHGBERIULCP-JPEARLLBSA-N 428.745 8.823 0 50 IKAA O=C1C[C@@H](c2coc3ccccc3c2=O)c2cn(Cc3cccc(F)c3)c3cccc(c23)N1 409415607 SIERJZRDVHJJQF-LJQANCHMSA-N 438.458 5.409 0 50 IKAA biogenic O=C(C1CCC2(CCC2)CC1)N1CCC[C@@H]1CNc1ncnc2sc3c(c12)CCCC3 1875338103 NPHIHAZLZGHCSR-GOSISDBHSA-N 438.641 5.334 0 50 IKAA CC(C)CCOc1ccc([C@H](C)NS(=O)(=O)c2ccc(CC(F)(F)F)cc2)cc1 1875343216 GCWPJBMJTUVIDX-INIZCTEOSA-N 429.504 5.256 0 50 IKAA COC(=O)CSCc1cccc(NC(=O)/C=C(/c2ccc(Cl)cc2)C(F)(F)F)c1 2325824129 QGARKDDNPFECJL-YVLHZVERSA-N 443.874 5.331 0 50 IKAA O=C(Nc1ccccc1)Nc1ccc(Cc2ccc(NC(=O)Nc3ccccc3)cc2)cc1 639656 AFGPVXVFZRRJGM-UHFFFAOYSA-N 436.515 6.565 0 50 IKAA CCOC(=O)c1ccc(NC(=O)Cn2cc(C(=O)C3CCCCC3)c3ccccc32)cc1 1073086 NOEHACDNMGEGEP-UHFFFAOYSA-N 432.520 5.220 0 50 IKAA COc1ccc(/C=C/C(=O)N2c3ccccc3[C@](C)(c3ccc(C)cc3)CC2(C)C)cc1 2279379 NRTDZUHMCHARHE-RFEICPCNSA-N 425.572 6.538 0 50 IKAA COC(=O)c1ccc(COc2cc(C)cc3oc(=O)c(Cc4ccccc4)c(C)c23)cc1 2811790 ZNGJOBWYZFJIPE-UHFFFAOYSA-N 428.484 5.366 0 50 IKAA CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(Oc2ccccc2)cc1 2879182 WPJRJXUELXHPOW-UHFFFAOYSA-N 444.560 5.412 0 50 IKAA Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4cccc(Cl)c4)cc3)sc2c1 2982841 JYTKJMGPHLBFHK-UHFFFAOYSA-N 437.977 6.052 0 50 IKAA CCOP(=O)(OCC)[C@H](Nc1ccc(OC)cc1)c1ccc(Br)cc1 3466257 MQHSSHWUSDJLQY-SFHVURJKSA-N 428.263 5.835 0 50 IKAA Cc1ccc(C(=O)N(Cc2cccc(OC[C@@H]3CC=CCC3)c2)Cc2ccccn2)cc1 11790272 JSRSZNJRORYFDO-HSZRJFAPSA-N 426.560 5.968 0 50 IKAA COc1ccc(-c2ccccc2NC(=O)[C@H]2CCCN(Cc3ccc(F)c(F)c3)C2)cc1 11873133 MAYYLILRSYRNJK-FQEVSTJZSA-N 436.502 5.491 0 50 IKAA O=C(c1nc2ccc(Cl)cn2c1CNCC[C@@H]1C[C@@H]2C=C[C@H]1C2)N1CCCCCCC1 12298244 AMLGHOZZKQRBSX-HSALFYBXSA-N 441.019 5.086 0 50 IKAA CN(C)Cc1cc(-c2ccccc2)ccc1OCC(=O)NCc1ccccc1C(F)(F)F 14984728 YEZQADPXYOHGSI-UHFFFAOYSA-N 442.481 5.129 0 50 IKAA CC(C)c1nn(-c2ccc(F)cc2)c2nc(-c3ccc4c(c3)OCO4)cc(C(F)F)c12 20602953 YBWIKNHBQMWJLS-UHFFFAOYSA-N 425.410 6.016 0 50 IKAA Cc1ccccc1Cn1nc(NC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)cc1C 20616293 JQKFXXCWCIBBBS-UHFFFAOYSA-N 441.560 5.509 0 50 IKAA CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 34203333 HMMVBUVVQLUGQA-UMQMBAGDSA-N 428.701 7.492 0 50 IKAA in-man COc1ccc(Br)cc1[C@@H]1Nc2ccc(C(=O)O)cc2[C@H]2[C@H]3CC[C@@H](C3)[C@@H]21 244787954 QGXWXFJKVQKCMT-UBNQIVLKSA-N 428.326 5.452 0 50 IKAA O=C(Nc1ccc(N2C(=O)c3cccc(Cl)c3C2=O)c(Cl)c1)c1ncccc1Cl 253476147 HJQXPBKPTGWZCF-UHFFFAOYSA-N 446.677 5.095 0 50 IKAA in-vitro CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H](C(=O)OC5CCCCC5)[C@@]4(C)CC[C@H]32)C1 253492424 PSZQIJKWYLUAAC-WQELVGMLSA-N 442.640 6.373 0 50 IKAA COc1ccc(CCNC(=O)c2cc(-c3ccccc3C)nc3ccccc23)cc1OC 995087 UACQVAGHUAIZNV-UHFFFAOYSA-N 426.516 5.200 0 50 IKAA S=C(Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1)N1CCCCCC1 1163254 MPSXFTAQJGENLM-UHFFFAOYSA-N 440.576 5.327 0 50 IKAA Cc1ccc(C(C)C)c(OC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccc(C)cc23)c1 2338129 HTGRUMGLOYFLIE-UHFFFAOYSA-N 429.947 7.515 0 50 IKAA CCOC(=O)c1c(NC(=O)/C=C/c2ccc(C)cc2)sc(C(=O)Nc2ccccc2)c1C 2707084 SRIIAPDOBHCPLD-CCEZHUSRSA-N 448.544 5.446 0 50 IKAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccccc1-c1nc2ccccc2s1 2850531 FRCWPSOXXPSIMC-ZDUSSCGKSA-N 443.355 6.676 0 50 IKAA CC(C)c1ccc(O)c(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)c1 2881541 KORLUAYQYAYLJH-UHFFFAOYSA-N 449.359 6.209 0 50 IKAA CC(C)c1cc(C(C)C)c(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c(C(C)C)c1 2941703 RUCDFXQWJHJWOC-UHFFFAOYSA-N 427.532 6.876 0 50 IKAA Cc1cccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(Cl)ccc4o3)c2C)c1 2984965 SCUZUZGYYLHBES-UHFFFAOYSA-N 435.936 5.892 0 50 IKAA Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl 6459797 NTLIKIGETFMDQU-AWEZNQCLSA-N 440.330 6.251 0 50 IKAA O=C(Nc1ccc(N2CCC(NCc3ccc4ncccc4c3)CC2)cc1)C1CCCC1 11785417 OHSDVSVMNADPIX-UHFFFAOYSA-N 428.580 5.122 0 50 IKAA CCOP(=O)(Cc1nc2ccccc2nc1CP(=O)(OCC)OCC)OCC 12411263 OJJGGCUOOMVDDT-UHFFFAOYSA-N 430.378 5.162 0 50 IKAA O=C(N[C@H](CCSc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 165235620 KKSSHHRMNCCKHN-HSZRJFAPSA-N 433.529 5.161 0 50 IKAA O=C(Nc1ccnc2c(Cl)cc(Br)cc12)c1ccncc1Br 253432733 NFEJFFRNHXLHTO-UHFFFAOYSA-N 441.510 5.061 0 50 IKAA CCOC(=O)N(C)c1ccc(NC(=O)c2ccc(-c3ccc(OC(F)F)cc3)s2)cc1 730176574 YWKBYKOEJUEEBV-UHFFFAOYSA-N 446.475 5.862 0 50 IKAA COc1ccc(NC(=O)c2cc(-c3ccccc3OC(C)C)nc3ccccc23)c(OC)c1 651848 PZKBFKJFIXVIRS-UHFFFAOYSA-N 442.515 5.959 0 50 IKAA C[C@H](NC(=O)c1ccccc1F)c1nnc(SCc2ccc(Cl)c(Cl)c2)n1C 1075899 ZBVGTAONSDVELS-NSHDSACASA-N 439.343 5.044 0 50 IKAA COC(=O)c1sc2cc(NC(=S)N[C@@H](C)c3ccc4c(c3)OCO4)ccc2c1Cl 1118264 WQGXWNLYJOOVRN-JTQLQIEISA-N 448.953 5.118 0 50 IKAA O=C(Cc1cccc2ccccc12)Nc1sc2c(c1C(=O)NCc1ccco1)CCC2 1133284 DSMAKEFOHMQMAS-UHFFFAOYSA-N 430.529 5.094 0 50 IKAA Cc1cccc(NC(=O)CSc2nnc(CSc3ccccc3)n2-c2ccccc2)c1 2507702 XWWASBXWCGSZIV-UHFFFAOYSA-N 446.601 5.599 0 50 IKAA C[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccccc1C(=O)N[C@@H](C)c1ccccc1 2838593 YYLOAVZAMJDMAI-IRXDYDNUSA-N 438.980 5.950 0 50 IKAA O=C(OCc1c(Cl)cccc1Cl)c1cccc(-c2nnc(-c3ccccc3)o2)c1 2861217 VZMCBAGMDVBWDH-UHFFFAOYSA-N 425.271 6.067 0 50 IKAA COc1ccc(CN(CCc2ccccc2)Cc2ccccc2)cc1OCc1ccccc1 2893953 WGSFHARFJCITJV-UHFFFAOYSA-N 437.583 6.519 0 50 IKAA CCOc1ccc(OCc2cccc(C(=O)Nc3ccc(CN4CCCCC4)cc3)c2)cc1 8455213 BLRXMCAGJQFGLR-UHFFFAOYSA-N 444.575 5.903 0 50 IKAA aggregator O=C(c1ccc2c(c1)OCO2)N(Cc1cccc(OCCc2cccs2)c1)C1CCCC1 12034564 OFYDKQHEEDRMMJ-UHFFFAOYSA-N 449.572 5.683 0 50 IKAA O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(F)cc3)N2C(=S)N1C1CCCCC1 16030361 BMOWXGLDTLRSMW-FYYLOGMGSA-N 433.552 5.083 0 50 IKAA biogenic Cc1nn(Cc2ccccc2)c2nc(-c3ccc(Br)cc3)cc(C(F)F)c12 20603075 TWCGZMIYHZGDSX-UHFFFAOYSA-N 428.280 6.155 0 50 IKAA CC[C@@H](C)n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccc(Br)cc3)nc21 20615155 ZSBQZOTXQFBROM-SECBINFHSA-N 440.313 5.792 0 50 IKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2OC32CCCC2)cc1OC 25579065 WSSCHTWWRKZOAF-GOSISDBHSA-N 443.341 5.280 0 50 IKAA CC(C)C[C@H](CC(=O)N1CCCCC1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 253415121 ZRVHUDZIVWIYPV-LJQANCHMSA-N 449.547 5.404 0 50 IKAA biogenic O=C(Cc1ccsc1)Nc1c(C(=O)Nc2cccc(C(F)(F)F)c2)oc2ccccc12 1775977741 VWQJIRLWXGAUDB-UHFFFAOYSA-N 444.434 5.947 0 50 IKAA O=C(Nc1cnn(Cc2ccc(Cl)cc2Cl)c1)c1ccc(Br)cc1 1000965 YWOQSIGGMGUQQO-UHFFFAOYSA-N 425.113 5.253 0 50 IKAA CC1=C(C(=O)Nc2ccccc2Cl)[C@@H](c2c(Cl)cccc2Cl)NC(=S)N1 1156415 PIKZTCIINNJYPD-INIZCTEOSA-N 426.756 5.078 0 50 IKAA CC(C)c1cc(I)ccc1NC(=O)COc1ccc(Cl)cc1 1163387 FDCNNRIHNMNTPY-UHFFFAOYSA-N 429.685 5.086 0 50 IKAA O=C(CN1C(=O)S/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)C1=O)c1ccccc1 1167257 WKNDAGFQCAGRFL-UCQKPKSFSA-N 447.487 5.324 0 50 IKAA CC1=CC[C@H]([C@@H]2Nc3ccccc3-c3nnc(SCc4ccc(C)cc4)nc3O2)CC1 2094717 DMENWUIQWGEJBB-WMZHIEFXSA-N 430.577 6.016 0 50 IKAA CC1(C)Cc2nc3sc4c(=O)n(Cc5ccc(Cl)cc5Cl)cnc4c3cc2CO1 2256528 PTIQIBHGPDIXTI-UHFFFAOYSA-N 446.359 5.213 0 50 IKAA O=C(NCCCCNC(=O)c1cc(Cl)ccc1Cl)c1cc(Cl)ccc1Cl 2752173 UISJSTHEKKUTPB-UHFFFAOYSA-N 434.150 5.240 0 50 IKAA COC(=O)c1sccc1NC(=O)c1c(C)c(-c2cccc(Cl)c2)nc2ccccc12 2764710 OOXMFILFFBUNHD-UHFFFAOYSA-N 436.920 5.964 0 50 IKAA aggregator CCc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)NC4CCCCCC4)c3n2)s1 2808357 ZRRMCZGPQCXDLV-UHFFFAOYSA-N 436.503 5.492 0 50 IKAA CC[C@@H](C(=O)Nc1ccccc1C(=O)Nc1c(Cl)cccc1Cl)c1ccccc1 2839767 NOOYIYYQDYJJRC-MRXNPFEDSA-N 427.331 6.378 0 50 IKAA C[C@H](NC(=O)c1c(NC(=O)c2ccccc2F)sc2c1CCCCC2)c1ccccc1 2974583 VETUNSGQTQZBLA-INIZCTEOSA-N 436.552 5.899 0 50 IKAA CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3cccc(Cl)c3)c2C(=O)N2CCCC2)C1 2991110 JLYZXDYYHMPRKC-INIZCTEOSA-N 445.028 6.041 0 50 IKAA CCCCCC(=O)N[C@H](NC(=S)Nc1ccccc1Cl)C(Cl)(Cl)Cl 3122741 OBKHHKNEPFWLPK-CYBMUJFWSA-N 431.216 5.019 0 50 IKAA CCOC(=O)c1c(NC(=O)CC23CC4CC(CC(C4)C2)C3)sc2c1CC[C@@H](CC)C2 4651305 NTIJTZCGNMAUBY-SIGOSDGXSA-N 429.626 5.985 0 50 IKAA COc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(Br)cc2)cc1 6973391 MSPMMWWNSXFDOF-FYYLOGMGSA-N 435.321 5.700 0 50 IKAA O=C(c1ccccc1)[C@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3ccccc3)=NN21 8426593 OMKBOWOWNSAJIP-NZQKXSOJSA-N 433.305 5.202 0 50 IKAA CCCCN(CCCC)c1nc(Nc2ccc(OC(F)(F)Cl)cc2)nc(OCC)n1 8857512 TWMPNLBBZILLEO-UHFFFAOYSA-N 443.926 5.588 0 50 IKAA CCOc1cc(-c2csc3ccccc23)cc2c1OCCN(C(=O)c1cncs1)C2 12041140 ICKFBYWPBKZLLF-UHFFFAOYSA-N 436.558 5.458 0 50 IKAA CCOC(=O)/C=C(/C)N1N=C2/C(=C/c3ccc(F)cc3)CCC[C@H]2[C@@H]1c1ccc(F)cc1 22023132 BYYWEIYBQNVJNG-GYOXSATISA-N 436.502 6.028 0 50 IKAA COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)N(Cc1cc(F)ccc1F)CC2 22023272 KLGWWOZVHHPZMF-XMMPIXPASA-N 429.894 5.783 0 50 IKAA Clc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccccc2Br)cc1 25558645 HRIQKYSYHRQYIC-IFMALSPDSA-N 439.740 6.345 0 50 IKAA COc1cccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccccc2Cl)c1 25581900 PPLVAAGGVYEHRE-FYYLOGMGSA-N 425.315 6.244 0 50 IKAA O=C1CCCc2c1n(CCN(Cc1ccccc1)Cc1ccccc1)c1ccc(Cl)cc21 55455742 BBNHSUMBGDOGNV-UHFFFAOYSA-N 442.990 6.516 0 50 IKAA O=C(Nc1nc2n(n1)[C@@H](c1ccccc1)C=C(c1ccccc1)N2)c1ccc(Cl)cc1 100985303 WNWWWJJJDCBNQF-OAQYLSRUSA-N 427.895 5.240 0 50 IKAA C[C@H]1CCCC(=O)CCCC=Cc2cc(OCc3ccccc3F)cc(O)c2C(=O)O1 254867541 JROWYQRXCGGZRG-KRWDZBQOSA-N 426.484 5.592 0 50 IKAA biogenic O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(-c2ncc(C(F)(F)F)cc2Cl)cc1 263639885 NELHGPHALYQJFD-UHFFFAOYSA-N 444.762 6.692 0 50 IKAA COc1ccccc1-n1c(-c2ccccc2)cnc1SCc1coc(-c2ccccn2)n1 1875317899 MCUZAYYLIDBQNW-UHFFFAOYSA-N 440.528 5.890 0 50 IKAA CC(C)(C(=O)N1CCCc2cc(Br)ccc2C1)c1ccc(Cl)c(Cl)c1 2325825030 ADYJKEBHMQCXGH-UHFFFAOYSA-N 441.196 6.009 0 50 IKAA CCOC(=O)c1cc(C(=O)c2cccc(Br)c2)n2c1cc(C)c1ccccc12 633213 VVOFHMDCZKEAIV-UHFFFAOYSA-N 436.305 5.571 0 50 IKAA Cc1ccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2ccccc2Cl)cc1 638171 DWPXVRNTXHVQOB-ZEQRLZLVSA-N 426.907 5.453 0 50 IKAA CCOc1ccc([C@@H](C)NC(=O)c2cc(Br)c(Br)s2)cc1 653928 FCWBJISWBWXBAN-SECBINFHSA-N 433.165 5.163 0 50 IKAA O=C(CSc1nnc(COc2ccccc2)o1)N1c2ccccc2Sc2ccccc21 876465 KVBBOXPINFEYEF-UHFFFAOYSA-N 447.541 5.570 0 50 IKAA Cc1ccc(OCCn2cnc3sc(C(=O)Nc4ccc(C)cc4C)c(C)c3c2=O)cc1 936976 VLWRFWYDCBKWCH-UHFFFAOYSA-N 447.560 5.023 0 50 IKAA Cc1cc(C)cc(N(CC(=O)Nc2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)c1 1169152 QYJRQSGHDLJDSR-UHFFFAOYSA-N 442.968 5.099 0 50 IKAA Cc1ccc2oc(-c3ccc(NC(=O)COc4ccc(Br)cc4)cc3)nc2c1 1216597 HAQKXEDWXCNCLT-UHFFFAOYSA-N 437.293 5.583 0 50 IKAA Cc1c(NC(=O)CSc2ccc(Cl)cc2)cccc1-c1nc2cc(Cl)ccc2o1 1840630 BOVGMPNZJPENGM-UHFFFAOYSA-N 443.355 6.841 0 50 IKAA Cc1ccc(NC(=O)CCC(=O)O[C@@H](C(=O)c2ccc(C)c(C)c2)c2ccccc2)c(C)c1 2256429 AXBKTRFIFVUMEB-MUUNZHRXSA-N 443.543 5.806 0 50 IKAA COc1ccc(-n2c(SCc3cccc(F)c3)nnc2-c2ccc(C(C)(C)C)cc2)cc1 2371684 QWXZWOOMVVGCJP-UHFFFAOYSA-N 447.579 6.672 0 50 IKAA Cc1cc(Cl)cc(Cl)c1OCC(=O)Nc1ccc(-c2nc3ccccc3o2)cc1 2970546 GLUHUYNORRLPGB-UHFFFAOYSA-N 427.287 6.128 0 50 IKAA CSc1ccc2cc(CNCc3cnn(C)c3)c(OCc3ccccc3Cl)nc2c1 12247700 FQCVTGKXVYVQQR-UHFFFAOYSA-N 438.984 5.212 0 50 IKAA Cc1cccc(NC(=O)CCC2CCN(C3CCN(CCc4ccccc4)CC3)CC2)c1 12710046 RAEAJRHNVOFAKX-UHFFFAOYSA-N 433.640 5.133 0 50 IKAA COc1cc(-c2ccc(SC)cc2)cc2c1OCCN(C(=O)Cc1cccs1)C2 14984934 IXIQQRCIWVPPQS-UHFFFAOYSA-N 425.575 5.109 0 50 IKAA CCN(CC)c1nc(Nc2cccc(Br)c2)nc(Nc2cc(C)ccc2C)n1 22339864 JZAPLZLPESUNCL-UHFFFAOYSA-N 441.377 5.584 0 50 IKAA CCCCCCCCCC[C@@H](CCCCCCCC)Cc1ccsc1Br 116171669 MQXOLNIXHNEXIV-JOCHJYFZSA-N 443.579 9.951 0 50 IKAA O=C(O)c1c[nH]c(CN(Cc2ccc(F)cc2)Cc2ccc(OCc3ccccc3)cc2)n1 142490679 QLTNFRCPUOPISS-UHFFFAOYSA-N 445.494 5.028 0 50 IKAA O=C1[C@@H]2[C@@H](c3ccccc3)N[C@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)N[C@@H]2c1ccccc1 244685638 ITTQAMYBEGYMAS-DVQUCECISA-N 444.578 5.960 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@@]2(C)[C@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@H]32)C1 257355822 CVXQLNHSKSSFSQ-KRFKGCEFSA-N 444.744 8.285 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](C1)C[C@@H](O)[C@H]1[C@H]2CC[C@@]2(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]12 257356767 KDJPNDQOTCHXMI-FPQJQOFRSA-N 446.716 7.010 0 50 IKAA CCSC1=NC2(CCN(C(=O)Nc3cc(Cl)ccc3C)CC2)N=C1c1ccccc1 263618121 RIKDYWHNNWNOEX-UHFFFAOYSA-N 441.000 5.627 0 50 IKAA O=C(C[C@@H]1C=CCC1)N(C[C@@H]1CCCO1)c1nc(-c2ccc(Br)cc2)cs1 499130966 NZZPSGNAONLDMW-QAPCUYQASA-N 447.398 5.441 0 50 IKAA CSc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3)c2)c1 2883210 PBFZCOFPMBEEDX-UHFFFAOYSA-N 446.981 5.423 0 50 IKAA CC[C@H](C)c1ccccc1OCCOc1ccc(/C=C2\N=C(c3ccccc3)OC2=O)cc1 2946387 YDSCZDWVNSEKOM-BZSPEZQHSA-N 441.527 6.002 0 50 IKAA O=C(Nc1nnc(SCc2ccc(F)cc2)s1)Nc1ccc(Cl)cc1Cl 9233912 NWXXVUCPQIPIAU-UHFFFAOYSA-N 429.329 5.920 0 50 IKAA Cc1cccc(-c2ccc(NC(=O)C3CCN(C4CSCCSC4)CC3)cc2)c1 12204648 YUIZOFHNLQWXSS-UHFFFAOYSA-N 426.651 5.161 0 50 IKAA Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CN1CCC(CN2CCCC2=O)CC1 12750533 HUAUENYGNVPCLV-UHFFFAOYSA-N 429.564 5.151 0 50 IKAA O=C(OCC1c2ccccc2-c2ccccc21)N1CCC(C(=O)O)(C2CCCCC2)CC1 14632636 PPMKHBWXFHVDEU-UHFFFAOYSA-N 433.548 5.683 0 50 IKAA O=C(N[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1)c1ccccc1 15770231 MXDQETUYEVZEIX-UHFFFAOYSA-O 427.527 6.359 0 50 IKAA COc1ccc(CN2CCCn3c4c(c5cc(C)ccc53)CCC[C@@H]42)cc1Br 16677763 PZQUANBPMREISY-QFIPXVFZSA-N 439.397 6.004 0 50 IKAA CCCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1-c1csc(C)c1CC 17096139 BYVGOERWMOLXCO-UHFFFAOYSA-N 428.627 5.635 0 50 IKAA COc1ccc(-c2nc(CN3CCC[C@H](c4nc5ccccc5o4)C3)c(C)o2)c(OC)c1C 20351470 CUUYCJIZUVBXMH-SFHVURJKSA-N 447.535 5.496 0 50 IKAA O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20509521 HZGMSIVSNPXHIK-UHFFFAOYSA-N 439.386 5.470 0 50 IKAA CC(C)NC[C@H](O)COc1ccccc1[C@H](C)NCCC(c1ccccc1)c1ccccc1 25572667 GROTYYBFINPTFV-OZXSUGGESA-N 446.635 5.297 0 50 IKAA COc1cccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(F)cc4)=NN32)c1OC 25582552 PXEZZSDQPQEYKI-RDPSFJRHSA-N 438.886 5.739 0 50 IKAA C[C@@H](NC(=O)CN1CCC[C@H]1c1nc2ccccc2s1)c1ccc(Br)cc1 248380213 PHMCJPPPGLNKGP-KDOFPFPSSA-N 444.398 5.073 0 50 IKAA C[C@]12CCC3(C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@H](OC(=O)c4ccccc4)CC[C@H]12)OCCO3 252679990 UMAHQZNUPCXKFC-IINPIFNRSA-N 438.608 5.998 0 50 IKAA C[C@H](NC(=O)c1ccccc1NC(=O)c1coc(-c2ccccc2Cl)n1)c1ccccc1 2325862013 GCQWEPOLAZXGBA-INIZCTEOSA-N 445.906 5.738 0 50 IKAA O=P(OCc1ccccc1)(OCc1ccccc1)[C@H](Nc1ccccc1)c1ccccc1 1655745 CESNQFHCYWLCOU-MHZLTWQESA-N 443.483 7.424 0 50 IKAA Cc1nn(CCCn2c(SCc3ccccc3)nc3ccccc3c2=O)c(C)c1Cl 2733942 FVUVEYLFBFYPNZ-UHFFFAOYSA-N 438.984 5.246 0 50 IKAA Cc1cc(OCc2ccc(C(=O)Nc3ccn(Cc4cccc(F)c4)n3)o2)ccc1Cl 2796607 HQRGGWGVTMFRNM-UHFFFAOYSA-N 439.874 5.457 0 50 IKAA COc1ccc(Cl)cc1C(=O)Nc1cc(-c2nc3cc(Cl)ccc3o2)ccc1C 2965454 DWDMNPANLCTGJT-UHFFFAOYSA-N 427.287 6.371 0 50 IKAA Oc1ccc(-c2cc(-c3ccc(O)cc3)c(-c3ccc(O)cc3)cc2-c2ccc(O)cc2)cc1 3122049 VVRVYXMHQOSQFY-UHFFFAOYSA-N 446.502 7.177 0 50 IKAA COc1cc(-c2nc(CN3CCC[C@H]3c3nc4ccc(Cl)cc4[nH]3)c(C)o2)ccc1F 12444702 QEMATBBWSOHTKO-FQEVSTJZSA-N 440.906 5.665 0 50 IKAA O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)C1CCN(Cc2cccc(F)c2)CC1 12453992 BPIIYZAAQIKUKM-UHFFFAOYSA-N 429.495 5.485 0 50 IKAA Cc1nc(C)c(CN2CCC[C@@H](C(=O)Nc3ccc(-c4cccc(F)c4)cc3)C2)nc1C 12464849 UHWOTMXLWTUBPO-JOCHJYFZSA-N 432.543 5.059 0 50 IKAA COC(=O)c1cc(C)sc1NC(=O)Nc1c(C)nn(Cc2ccccc2Cl)c1C 13331634 ABWKXFLJSFHUGW-UHFFFAOYSA-N 432.933 5.002 0 50 IKAA Clc1cccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccccc4)=NN23)c1 17265249 HDRLSWSVJAQBLU-IRLDBZIGSA-N 439.740 6.345 0 50 IKAA COc1ccc(OC)c(-c2cc(C(F)(F)F)c3c(C)nn(-c4ccc(F)cc4)c3n2)c1 20604981 LPCPEXTZXLXNSU-UHFFFAOYSA-N 431.389 5.571 0 50 IKAA Clc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(Cl)c(Cl)c2)cc1 25576319 NHYYOSCGYDQLFO-IFMALSPDSA-N 429.734 6.889 0 50 IKAA Cc1c(C(=O)O)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1 118085710 TVRSNSCHIMCOPX-UHFFFAOYSA-N 426.097 5.615 0 50 IKAA CCOc1ccc(C(=O)Nc2cc3nn(-c4ccc(C)cc4)nc3cc2Cl)cc1Cl 678743 JIZBRFDDEYKAPG-UHFFFAOYSA-N 441.318 5.687 0 50 IKAA C[C@H](C1CC1)N(C(=O)c1ccc(NC(=O)Nc2ccccc2Cl)cc1)c1ccccc1 757995 DERWHDYQDMERJN-QGZVFWFLSA-N 433.939 6.429 0 50 IKAA O=C(C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1ccc(SC(F)F)cc1 943637 CZRSYIYBSYRXOG-CQSZACIVSA-N 448.438 5.462 0 50 IKAA O=C(c1ccccc1Oc1ccccc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 1140420 SVWKQYYVIMBFRH-UHFFFAOYSA-N 426.438 5.460 0 50 IKAA O=C(CSCc1ccc(Cl)cc1)Nc1cccc(-c2nnc(-c3ccccc3)o2)c1 1208934 PRFQDZSSCWVFLX-UHFFFAOYSA-N 435.936 5.929 0 50 IKAA O=C(NC(=S)Nc1ccc2oc(-c3ccc(F)cc3Cl)nc2c1)c1ccc(F)cc1 2210560 OLTXSVVNGLXKPJ-UHFFFAOYSA-N 443.862 5.553 0 50 IKAA Clc1ccc(-n2c(SCc3c(Cl)cccc3Cl)nnc2-c2ccncc2)cc1 2261065 WJWPEXDTIHTKOQ-UHFFFAOYSA-N 447.778 6.582 0 50 IKAA c1ccc2c(c1)c1ccccc1n2CCOCCOCCn1c2ccccc2c2ccccc21 2699750 LVCZILYXTJVWLG-UHFFFAOYSA-N 448.566 6.636 0 50 IKAA Cc1cccc(C(=O)N[C@@H](Oc2ccc(Cl)cc2Cl)C(Cl)(Cl)Cl)c1 2702005 LFADNAHZQLZPQZ-HNNXBMFYSA-N 427.542 5.807 0 50 IKAA Cn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cc(Cl)c(Cl)cc1Cl 2841632 RKZLUOMTYPYYIY-UHFFFAOYSA-N 441.771 5.097 0 50 IKAA CCCS(=O)(=O)c1ccc(COC(=O)c2ccccc2SCc2ccccc2)cc1 2862934 TYPJLDVIMHFWHS-UHFFFAOYSA-N 440.586 5.520 0 50 IKAA O=C(Nc1ccc(I)cc1Cl)c1ccc(-c2ccccc2)cc1 2951179 ZTNIARPUNYUIOF-UHFFFAOYSA-N 433.676 5.864 0 50 IKAA CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 3978523 MBZYKEVPFYHDOH-BQNIITSRSA-N 428.745 8.559 0 50 IKAA endogenous,in-man CCCN1C(=O)c2ccccc2N[C@@H]1c1ccc(OC)c(COc2cccc(OC)c2)c1 9861276 DYILXTIHIFNPAX-VWLOTQADSA-N 432.520 5.259 0 50 IKAA O=C1CC[C@](CCC(=O)N2CCC[C@@H]2c2ccc(F)cc2)(Cc2ccc3ccccc3c2)N1 12212951 VAQSVFWGSGAFLK-NAKRPHOHSA-N 444.550 5.314 0 50 IKAA COc1ccc(OC)c(CN(Cc2cccnc2)C[C@H]2CCCN(C3CCCCC3)C2)c1 12308542 YUNZDJBUTVIQIU-HSZRJFAPSA-N 437.628 5.146 0 50 IKAA CC(C)n1cc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2cnn(-c3ccccc3)c2)cn1 12314715 XYUKLSIWEKGFKM-MHZLTWQESA-N 436.563 5.279 0 50 IKAA CSc1cccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)c1 16188724 TUUWBTQOESVXBM-UHFFFAOYSA-N 446.981 5.139 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]4CC[C@@H]([C@H](C)CCC(=O)O)[C@@]4(C)C(=O)C[C@H]32)C1 37245891 HZNDGGABZZJKNK-GMQYGMQESA-N 432.601 5.257 0 50 IKAA O=C1[C@H](Oc2ccccc2)[C@@]2(c3ccccc3)C[C@H](c3ccccc3)Sc3ccccc3N12 229940642 QRYJUSMKRBSNCZ-XQFUHLNNSA-N 449.575 6.613 0 50 IKAA CO[C@@H]1CC[C@@]2(C)[C@@H](CC=C3[C@@H]2[C@H](O)C[C@]2(C)[C@H]3CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C)C1 257349906 SKYFSJBNMQKIPR-FVTISVIZSA-N 428.701 7.036 0 50 IKAA O=C(N[C@@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl)c1cccn2nccc12 2325825322 MHDFHWFOKFSJBY-QFIPXVFZSA-N 438.314 5.095 0 50 IKAA COc1ccc(-c2nnc(SCC(=O)c3ccc(F)cc3)n2-c2ccccc2)cc1OC 936554 NSQDSAPIBSAFOE-UHFFFAOYSA-N 449.507 5.066 0 50 IKAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1cccc(C(=O)Nc2nccs2)c1 1108806 KLKHDHXXMIYCHZ-LLVKDONJSA-N 436.320 5.108 0 50 IKAA CCOc1cccc(C(=O)NC(=S)Nc2ccc(Oc3ccc(Cl)cc3)cc2)c1 1172367 OOROOEBBQRTISQ-UHFFFAOYSA-N 426.925 5.658 0 50 IKAA O=C(Nc1ccc(O)c(-c2nc3ccccc3s2)c1)C(c1ccccc1)c1ccccc1 1781125 CQBUKAXRUQIMMQ-UHFFFAOYSA-N 436.536 6.440 0 50 IKAA COc1ccc(C(=O)n2nc(C)c(Sc3ccc(Cl)cc3)c2-c2ccccc2)cc1 1893998 ZMSUIUFGFBAMPS-UHFFFAOYSA-N 434.948 6.360 0 50 IKAA CC(C)OC(=O)[C@H](C)Sc1ncnc2scc(-c3ccc(Br)cc3)c12 1911882 CEKKLOBWPVHSLK-NSHDSACASA-N 437.384 5.553 0 50 IKAA Cc1cc(Cl)ccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2C)c1 2891158 QIYNCUOUDWFLHH-UHFFFAOYSA-N 449.359 5.663 0 50 IKAA CCOc1cccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4s3)c2C)c1 2985937 QCKNCDCGPVIKTD-UHFFFAOYSA-N 447.585 5.797 0 50 IKAA CC[C@@H](Oc1ccc2ccccc2c1)C(=O)N[C@@H](c1ccccc1)c1ccc(OC)cc1 4828189 XYJUBXQNPJCOJU-SXOMAYOGSA-N 425.528 5.912 0 50 IKAA O=C(N/C(=C/c1ccc(Cl)cc1Cl)c1nc2ccccc2s1)c1ccccc1 5809116 RGEMVGXMGBLKBI-XDHOZWIPSA-N 425.340 6.531 0 50 IKAA CC1=C(CCN2CCC3(CC2)C[C@@H]3C(=O)N2CCN(c3ccccc3)CC2)C(C)(C)CCC1 12155703 UASICSNIXFUAOF-AREMUKBSSA-N 449.683 5.354 0 50 IKAA CCNC(=O)c1c2n(c(C)cc1=O)-c1ccc(Cl)cc1S[C@@H](c1cccs1)C2 14993234 NJIOSESHOQDACV-LJQANCHMSA-N 430.982 5.000 0 50 IKAA COc1ccc(/C=C/CN2CCOc3c(cc(-c4ccc(OC)cc4)cc3OC)C2)cc1 15007674 QMDYQBLRDXNNHZ-SNAWJCMRSA-N 431.532 5.287 0 50 IKAA CCCn1c(SCC(=O)N[C@@H](C)c2ccccc2)nnc1-c1csc(C)c1CC 17096137 OCCGPFWPPZYASK-HNNXBMFYSA-N 428.627 5.257 0 50 IKAA CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccccc2)N3)C1 239439164 ZMZPAUDBSYMXPM-MQKZXWNDSA-N 446.517 5.584 0 50 IKAA CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]12 257350084 UQUASIHTKWBCJH-ABCYRHGWSA-N 444.744 7.076 0 50 IKAA O=C(NCc1ccc(C(F)(F)F)cc1)c1cc(COc2ccc(Cl)cc2Cl)on1 1875279460 JOCLNDRPAUJVCT-UHFFFAOYSA-N 445.224 5.509 0 50 IKAA O=C1CC[C@@H](c2ccc(NCc3ccc(Oc4cccc(Br)c4)cc3)cc2)N1 2325862178 LVDLGDWHCWHLRL-QFIPXVFZSA-N 437.337 5.805 0 50 IKAA Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc(C)c3C)ccc2Cl)c1 1110702 HVRQVQQINDITMT-UHFFFAOYSA-N 428.941 5.318 0 50 IKAA CC(C)c1ccccc1NC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1 1119700 CJVQFSRPEPDXNV-UHFFFAOYSA-N 442.968 5.297 0 50 IKAA O=C(C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1cc(Cl)cc(Cl)c1 1130628 ZPYOFBQIIIKKQM-CQSZACIVSA-N 435.254 5.454 0 50 IKAA O=C1N=C(N(c2ccccc2)c2ccccc2)S[C@H](c2ccccc2)[C@@H]1c1ccccc1 2049894 BRCJHIHROWEMMT-IZZNHLLZSA-N 434.564 6.979 0 50 IKAA O=C(Nc1cc(Cl)ccc1Cl)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12 2090354 WBXXNYSHHFLYKL-UHFFFAOYSA-N 437.282 6.190 0 50 IKAA Cc1ccc(C)c(-c2c(C)sc(NC(=O)[C@@H]3C[C@@H]3c3ccccc3)c2C(=O)OC(C)C)c1 2103464 FSBDFNIDHLBQJL-FGZHOGPDSA-N 447.600 6.648 0 50 IKAA Cc1ccc(S(=O)(=O)c2nc(-c3cccs3)oc2SCc2ccc(F)cc2)cc1 2721737 XFSGUJGQXCSFIG-UHFFFAOYSA-N 445.562 5.976 0 50 IKAA Cc1ccc(C)c(OCCCOc2ccccc2/C=C2/N=C(c3cccs3)OC2=O)c1 2822310 KMDUIJYAFIEMNK-CAPFRKAQSA-N 433.529 5.557 0 50 IKAA CCCCSc1nnc2c(n1)O[C@@H](c1cccc(Cl)c1)N(C(C)=O)c1ccccc1-2 2822699 FLOKOJBOOAHYEJ-NRFANRHFSA-N 440.956 5.528 0 50 IKAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3F)ccc2Cl)cc1C 2873952 YRIYMIGHUGTDDR-UHFFFAOYSA-N 432.904 5.149 0 50 IKAA CC(C)(C)c1cc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)cc(C(C)(C)C)c1F 2904622 PEHPXJFWKYQIDA-UHFFFAOYSA-N 431.495 6.240 0 50 IKAA Cc1nc(N2CCC(C)CC2)c2c(C)c(C(=O)Nc3cccc(C(F)(F)F)c3)sc2n1 2924569 JJTLNWFGRXCEFC-UHFFFAOYSA-N 448.514 5.816 0 50 IKAA CCc1ccccc1NC(=O)CCCC(=O)OCC(=O)c1ccc(-c2ccccc2)cc1 3004353 GURYSMOAMNYRMQ-UHFFFAOYSA-N 429.516 5.451 0 50 IKAA CC(C)OC(=O)c1c(C(=O)OC(C)C)c2c3ccccc3ccn2c1C(=O)c1ccccc1 4542234 GGUFCKZHBFXLFI-UHFFFAOYSA-N 443.499 5.454 0 50 IKAA O=C(NCCn1cc(SCc2ccc(Cl)cc2)c2ccccc21)c1cccs1 9775864 KFNUSSWSEKJUET-UHFFFAOYSA-N 426.994 6.079 0 50 IKAA O=C(/C=C/c1cccs1)N(Cc1ccncc1)Cc1ccc(OC[C@@H]2CC=CCC2)cc1 11786026 MONMWSRRAQKSOV-JHUUHBRDSA-N 444.600 6.120 0 50 IKAA CC(C)[C@H](NC(=O)OCc1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1 15224162 IBIWSUMXYFEOAT-HSZRJFAPSA-N 439.448 6.246 0 50 IKAA in-vitro CCCCOc1ccc(C(=O)Nc2ccc(O)c(-c3nc4cc(C)cc(C)c4o3)c2)cc1 15799829 OLWMUFBRWIAPFP-UHFFFAOYSA-N 430.504 6.248 0 50 IKAA CCc1c(C)sc(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)c1C(=O)Nc1ccc(Cl)cc1 19648364 OKWLPUNEHHOMGI-DLBZAZTESA-N 448.972 5.354 0 50 IKAA Cc1ccc(-c2cc(C(F)(F)F)c3c(C)nn(-c4ccc(C(=O)O)cc4)c3n2)cc1C 20604709 MZKQRFYDNVIHAH-UHFFFAOYSA-N 425.410 5.730 0 50 IKAA Fc1cccc(Cl)c1[C@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3ccc(Cl)cc3)=NN21 25782881 WWUJVYCIVPUKRG-DENIHFKCSA-N 447.724 7.028 0 50 IKAA CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)COC(=O)/C(=C\c1cccs1)c1cccs1 229634698 UOWDLPLBZWLOGM-MHBZKIPWSA-N 432.607 5.897 0 50 IKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@H]3c2ccc(F)cc2)cc1 248183456 FYVSKJMOXGOXNM-GMAHTHKFSA-N 443.305 6.383 0 50 IKAA CCOc1ccc2oc(-c3ccccc3)c(C(=O)N3CCC[C@]4(CCC[C@H]4OC)C3)c2c1 1704358412 KRZJOPBOZYNLNN-YIXXDRMTSA-N 433.548 5.920 0 50 IKAA C[C@@H](NC(=O)N=c1cc(-c2ccc(Cl)cc2)o[nH]1)c1nc(-c2ccc(Cl)cc2)no1 1875352743 CLBJIRSIFSAWGW-LLVKDONJSA-N 444.278 5.003 0 50 IKAA CCCOc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccccc4C)nc3c2)c1 2162988 LVWAGVJOWVQKCG-UHFFFAOYSA-N 445.544 5.719 0 50 IKAA O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)N1CCc2ccccc2C1 2191040 DLHDQXHHULDOCF-UHFFFAOYSA-N 448.038 5.161 0 50 IKAA Cc1ccc(-n2c(SCc3c(Cl)cccc3Cl)nnc2-c2ccncc2)cc1 2221830 SWZPRHKTSRCFPQ-UHFFFAOYSA-N 427.360 6.237 0 50 IKAA O=C(O)c1ccc(-c2nc(-c3ccc(C(=O)c4ccccc4)cc3)c(-c3ccccc3)[nH]2)cc1 2490191 XDGGPEOGVGKEHB-UHFFFAOYSA-N 444.490 6.340 0 50 IKAA Oc1ccc(CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)c2cccnc12 2879152 UWTAAGZZRSQCHE-UHFFFAOYSA-N 444.947 6.134 0 50 IKAA CC[C@H](Sc1nc(-c2ccccc2)cc(-c2ccccc2)n1)C(=O)Nc1nnc(C)s1 2962544 UEHREPIKIOFZJD-FQEVSTJZSA-N 447.589 5.480 0 50 IKAA Clc1cccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccccc4)=NN32)c1 8426596 HDRLSWSVJAQBLU-IFMALSPDSA-N 439.740 6.345 0 50 IKAA CC(C)Oc1cccc(C(=O)[C@@H]2CCCN(C(=O)CCc3nc4ccccc4s3)C2)c1 11933430 DUUAKYXHFPAXJH-LJQANCHMSA-N 436.577 5.138 0 50 IKAA Cc1ccc(NC(=S)Nc2ccn(Cc3ccc(Br)cc3)n2)cc1Cl 13330814 CPGNHTNYXNXZKF-UHFFFAOYSA-N 435.778 5.465 0 50 IKAA Cc1ccc(C)c(-n2cc(CN(C)Cc3nnc(-c4ccccc4)o3)c(-c3ccccc3)n2)c1 14969311 KASXDXIMYCUMRF-UHFFFAOYSA-N 449.558 5.838 0 50 IKAA Cc1nc(C(=O)NC[C@H](C)Oc2ccc(CN3CCC(c4ccccc4)CC3)cc2)cs1 14980631 VBLYSAXRDZIVCK-IBGZPJMESA-N 449.620 5.028 0 50 IKAA COc1ccccc1CCNCc1cc2cc3c(cc2nc1-c1ccc(F)cc1)OCO3 19642565 MTOZWKJQMRHKII-UHFFFAOYSA-N 430.479 5.111 0 50 IKAA COc1ccc(Br)cc1[C@H]1Oc2ccccc2[C@H]2CC(c3ccc(C)cc3)=NN21 25582722 YCTWYGIHODUDOI-ZJSXRUAMSA-N 449.348 6.008 0 50 IKAA Clc1ccc([C@@H](OCCCCN2CCN(c3nccs3)CC2)c2ccccc2)cc1 31332330 IYLFDARYHHAJTH-QHCPKHFHSA-N 442.028 5.505 0 50 IKAA CCOC(=O)c1cnc2c(Cl)cc(Cl)cc2c1N1CCN(Cc2ccccc2)CC1 55366696 BULAUUHBAXIPTO-UHFFFAOYSA-N 444.362 5.041 0 50 IKAA Fc1ccccc1[C@H]1Cn2cnc(-c3nc(-c4ccc(C(F)(F)F)cc4)no3)c2CO1 263619494 YXHWRYHLCUXYKG-QGZVFWFLSA-N 430.361 5.030 0 50 IKAA Cc1cccc(OCC(=O)NC[C@H](c2ccccc2Cl)c2c[nH]c3ccccc23)c1C 1857799139 OXUWARNXRAJIRD-OAQYLSRUSA-N 432.951 5.765 0 50 IKAA O=C(Nc1nc(-c2cccc(C(F)(F)F)c2)cs1)c1cc(F)cc(Br)c1 1875303874 QREYLDIDYNFHOF-UHFFFAOYSA-N 445.235 5.983 0 50 IKAA O=c1cc(-c2ccccc2)oc2cc(OCc3ccc(OC(F)(F)F)cc3)cc(O)c12 2084329477 NESPFRFEFYSDRM-UHFFFAOYSA-N 428.362 5.643 0 50 IKAA Nc1cc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)cc(Oc2cccnc2)c1 704896 ODZPKVAISZKCGI-UHFFFAOYSA-N 447.498 5.561 0 50 IKAA O=S(=O)(c1ccc(-c2csc(Nc3ccc(Cl)cc3)n2)cc1)N1CCCCC1 755183 HGLLDOSKHNEXEP-UHFFFAOYSA-N 433.986 5.382 0 50 IKAA COc1ccc(-c2nnc(Oc3ccc(NC(=O)c4ccccc4)cc3)c3ccccc23)cc1 1175395 XFVHYYJJOAADFP-UHFFFAOYSA-N 447.494 6.350 0 50 IKAA O=C(NC(=S)Nc1ccc2oc(-c3cccc(Cl)c3)nc2c1)c1cc2ccccc2o1 1176296 XDTYDRYQMBNHMB-UHFFFAOYSA-N 447.903 6.021 0 50 IKAA COc1ccc(CSc2nnc(SCC(=O)Nc3c(C)cc(C)cc3C)s2)cc1 1303289 IZBFUQDQMKKPPU-UHFFFAOYSA-N 445.635 5.495 0 50 IKAA CCOc1ccc(-n2c(SCCOc3ccc(C)cc3)nnc2-c2ccncc2)cc1 2128682 GNCXMIHAIRMVDO-UHFFFAOYSA-N 432.549 5.208 0 50 IKAA Cc1ccccc1C(=O)Nc1sc2c(c1C(=O)Nc1cccc3ccccc13)CCC2 2941363 HBEZXRRBUOJPFH-UHFFFAOYSA-N 426.541 6.203 0 50 IKAA Cc1cc(Br)c(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)cc1C 2985309 NMYSGVCZQZBYQG-UHFFFAOYSA-N 444.394 5.457 0 50 IKAA COc1ccc(-n2cc(CN[C@@H](C)c3csc(C)n3)c(-c3ccccc3Cl)n2)cc1 11934563 GERSQPYVLHQNQE-HNNXBMFYSA-N 438.984 5.817 0 50 IKAA Cc1cc(F)ccc1NC(=O)CC[C@H]1CCCN(Cc2cccn2-c2nccs2)C1 12205008 BFGMYOYQYDELPR-GOSISDBHSA-N 426.561 5.012 0 50 IKAA Cc1ccc(C(=O)N(Cc2cccnc2)CC2CCN(Cc3ccccc3C)CC2)s1 12308866 SIHIFYAJJRNYLM-UHFFFAOYSA-N 433.621 5.315 0 50 IKAA COc1ccc(CN2CCOc3c(O)cc(-c4nc5ccccc5s4)cc3C2)c(C)c1C 14989570 OHQWPQWZSSORGB-UHFFFAOYSA-N 446.572 5.689 0 50 IKAA COc1ccc(-c2nc3cc(SC)ccc3cc2CNCCn2nc(C)cc2C)cc1 15070222 MQPPRMVCASRAOZ-UHFFFAOYSA-N 432.593 5.235 0 50 IKAA C[C@@H](C(=O)c1ccccc1)N1CCC(N(C(=O)OCc2ccccc2)c2ccccc2)CC1 16698270 MFTMGXVFBCJAAM-QFIPXVFZSA-N 442.559 5.566 0 50 IKAA in-vitro COc1ccc(C2(CNC(=O)C=C(c3ccccc3)c3ccccc3)CCCC2)cc1OC 16849061 PEPIAIADSDJGSQ-UHFFFAOYSA-N 441.571 5.764 0 50 IKAA CCCCCOc1ccc(C(=O)Nc2nc(-c3ccc(CC(C)C)cc3)c(C)s2)cc1 17100755 NHKMCEOGFFWWGB-UHFFFAOYSA-N 436.621 7.138 0 50 IKAA COc1ccc(Br)cc1[C@@H]1Oc2ccccc2[C@@H]2CC(c3ccc(C)cc3)=NN21 25582705 YCTWYGIHODUDOI-URXFXBBRSA-N 449.348 6.008 0 50 IKAA O=C(Nc1ccccc1)Nc1ccc(-c2ccccc2C(=O)[C@@H]2CCC[C@H]2C(=O)O)cc1 205903569 SBAWILAROWLKHN-DHIUTWEWSA-N 428.488 5.681 0 50 IKAA CCCCC[C@H]1SC[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 725240779 BWGWBKWBFUGLKB-FGZHOGPDSA-N 425.550 5.344 0 50 IKAA Cc1nc(-c2c(C)noc2C)sc1C(=O)Oc1ccc(-c2cccnc2)cc1Cl 1875305083 GHHXHFDKQDABOM-UHFFFAOYSA-N 425.897 5.658 0 50 IKAA O=C(CCS(=O)(=O)c1ccc(Br)cc1)c1ccc(-c2ccccc2)cc1 732301 WBRZTAVIJBQQNV-UHFFFAOYSA-N 429.335 5.163 0 50 IKAA Cc1ccccc1NC(=O)NCCNc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl 1951391 VWIZADUYVSRMTB-UHFFFAOYSA-N 441.573 6.496 0 50 IKAA C[C@@H](NC(=O)c1ccccc1SCc1ccccc1)c1ccc(Br)cc1 2814257 QKNUMAPEUMVVRW-MRXNPFEDSA-N 426.379 6.232 0 50 IKAA CN(C)c1ccc(NC(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)o2)cc1 2841302 KZCHFXATGRJGHE-UHFFFAOYSA-N 429.545 5.805 0 50 IKAA Cc1ccc(C(=O)Nc2ccc3oc(-c4cccc(Cl)c4Cl)nc3c2)c(Cl)c1 2998127 XDXATGHAOJNPGR-UHFFFAOYSA-N 431.706 7.016 0 50 IKAA O=C(COc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl)N1CCCc2ccccc21 3227727 BXPNNTVTARLIDZ-UHFFFAOYSA-N 445.902 5.472 0 50 IKAA Cc1cc(C)c(NC(=S)N[C@@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)c(C)c1 8687355 GMUWTCFDEBOQKF-QGZVFWFLSA-N 444.815 5.025 0 50 IKAA O=C1N(Cc2ccccc2)c2ccccc2[C@@]12Oc1ccccc1[C@H]1CC(c3ccco3)=NN12 11995069 DQEZCGWQXTUPQG-UFHPHHKVSA-N 447.494 5.223 0 50 IKAA O=C(NC[C@H]1CCCN(C(=O)c2ccc3[nH]ccc3c2)C1)c1ccc(-c2ccccc2)cc1 12302492 AEFZIMPUKWTKED-HXUWFJFHSA-N 437.543 5.117 0 50 IKAA COc1cccc2ccc(/C=C/c3cc(Cl)cc(Br)c3OC(C)=O)nc12 12379970 SATGXBNFTBDCKJ-VQHVLOKHSA-N 432.701 5.755 0 50 IKAA CC1(C)C[C@H](CN2CCC(Oc3cc(Cl)ccc3C(=O)N3CCCCC3)CC2)CCO1 14957236 IRKKIDWBPJPBIJ-LJQANCHMSA-N 449.035 5.015 0 50 IKAA O=C1/C(=C\c2cn(-c3ccccc3)nc2-c2ccccc2)N=C(S)N1c1ccc(F)cc1 19631744 IXPICUHCBPMODE-PXLXIMEGSA-N 440.503 5.352 0 50 IKAA Cc1cccc(-c2cc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)c3ccccc3n2)c1 19646364 PJGHPKQCOHYRAD-XYOKQWHBSA-N 447.582 5.681 0 50 IKAA CCN(CC)CC[C@@]1(c2ccccc2)C(=O)N(N(C)Cc2cccs2)c2ccccc21 71767369 GVQTYFMGGKJAGY-SANMLTNESA-N 433.621 5.160 0 50 IKAA CO[C@H]1CCC[C@H](c2nc(-c3ccc(N(C)C)c(F)c3)nn2C2CCC(C)(C)CC2)C1 1875347686 CJCHMTFDLXJVFN-ICSRJNTNSA-N 428.596 5.964 0 50 IKAA Fc1cccc(COc2ccc3c(c2)CCN(CC[C@H]2CCC[C@@H](C(F)(F)F)C2)C3)c1 1875352426 GUXMJVXRWRJXCV-XMSQKQJNSA-N 435.505 6.522 0 50 IKAA CC1(C)C[C@H](C(=O)COc2cc3oc(=O)cc(-c4ccccc4)c3cc2Cl)CCO1 627663 KVMRVXLLPSCCGA-MRXNPFEDSA-N 426.896 5.267 0 50 IKAA biogenic Cc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3Cl)c2)c(C)c1 1109679 BSRXHNASSNIJSH-UHFFFAOYSA-N 437.952 5.336 0 50 IKAA Cc1ccc(NC(=O)C2CCC(N3C(=O)c4cc(Cl)c(Cl)cc4C3=O)CC2)cc1 1110427 SOKHNVMVZZTLOM-UHFFFAOYSA-N 431.319 5.095 0 50 IKAA Cc1ccn2cc(-c3cccc(NS(=O)(=O)c4ccc(Cl)c(Cl)c4)c3)nc2c1 1123171 PQNAVASENANKHD-UHFFFAOYSA-N 432.332 5.417 0 50 IKAA Cc1c(NC(=O)c2ccc(CSc3ccccc3)cc2)c(=O)n(-c2ccccc2)n1C 1171427 XSKOLUSDUIKHDA-UHFFFAOYSA-N 429.545 5.029 0 50 IKAA CCOc1ccc(C(=O)NC(=S)Nc2cc(Cl)cc(Cl)c2)cc1Br 1172993 JGFGTIRGGXWAJP-UHFFFAOYSA-N 448.169 5.281 0 50 IKAA CCOC(=O)c1c(C)oc2cc(Br)c(OCc3c(F)cccc3Cl)cc12 1799077 UICHLVCXKNPLST-UHFFFAOYSA-N 441.680 6.052 0 50 IKAA biogenic CCCOC(=O)c1c(-c2ccc(C3CCCCC3)cc2)csc1NC(=O)C(F)(F)F 2105422 WJSXMCLQMFFBAG-UHFFFAOYSA-N 439.499 6.530 0 50 IKAA CC[C@@H]1CCc2c(sc3ncn4nc(-c5ccc(Cn6cc(Cl)cn6)o5)nc4c23)C1 2789904 GSYSBFRRZLLLDE-GFCCVEGCSA-N 438.944 5.012 0 50 IKAA O=C(NC(=S)Nc1ccc(N2CCCC2)c(Cl)c1)c1cc(Cl)ccc1Cl 2929433 JDJFUIHFUQKDAI-UHFFFAOYSA-N 428.772 5.374 0 50 IKAA c1ccc(Oc2cccc(OCCCCCOc3cccc(Oc4ccccc4)c3)c2)cc1 3106054 OVEVQMBJXDEENB-UHFFFAOYSA-N 440.539 7.899 0 50 IKAA COc1ccc(/C=C/C(=O)N2c3ccccc3[C@H](N(C(C)=O)c3ccccc3)C[C@@H]2C)cc1 8767441 RMUWWAKUMGWGLL-XESWOXFOSA-N 440.543 5.628 0 50 IKAA COc1cc(-c2cccnc2)cc2c1OCCN(Cc1ccc(-c3ccc(Cl)cc3)o1)C2 12055244 ABKDWBIYYORKFH-UHFFFAOYSA-N 446.934 6.065 0 50 IKAA Cc1nn(Cc2ccc(-c3nc(-c4ccc(Br)o4)no3)cc2)c(C)c1Cl 12372200 PYPQIBYQKPDHRX-UHFFFAOYSA-N 433.693 5.274 0 50 IKAA O=C(NCC12CC3CC(CC(C3)C1)C2)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12 12376954 LGRPQMKVTYSYRP-UHFFFAOYSA-N 436.506 5.280 0 50 IKAA CC(C)(C)c1cc(C(C)(C)C)c2nc(-c3cccc(I)c3)oc2c1O 12381539 MSTITZVLOLUZRM-UHFFFAOYSA-N 449.332 6.400 0 50 IKAA COc1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(F)cc4)=NN32)cc1OC 13382004 IPMDGAWFOPGSPG-GBXCKJPGSA-N 438.886 5.739 0 50 IKAA Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CN1CCC(OCc2ccccc2)CC1 14975128 RPXGXNUBZLJAFY-UHFFFAOYSA-N 430.470 5.850 0 50 IKAA Clc1ccc2c(c1)[C@@H]1CC(c3ccccc3)=NN1[C@H](c1ccc(Cl)c(Cl)c1)O2 100702607 BIBZJKGBOKQILM-UNMCSNQZSA-N 429.734 6.889 0 50 IKAA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccccc2)C(=O)N1c1ccc(Cl)c(Cl)c1 139077168 IBKYNEFOMSOAHD-PCCBWWKXSA-N 439.298 5.045 0 50 IKAA COc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)Cc2cccc3ccccc23)cc1 1775965114 UZSXLBKJDQLRGL-UHFFFAOYSA-N 447.538 5.560 0 50 IKAA COCCCn1c(C)c(C)c(-c2nc(-c3ccccc3)c(-c3oc(C)cc(=O)c3O)[nH]2)c1C 1776111746 ODHVVALGPBLGLR-UHFFFAOYSA-N 447.535 5.141 0 50 IKAA O=C(NCc1ccc(Cl)cc1F)N1CCC(c2nccc(-c3cccc(F)c3)n2)CC1 1875320220 LOQMARRZFVVPRT-UHFFFAOYSA-N 442.897 5.164 0 50 IKAA O=C(CSc1nc(-c2ccccc2)c(NC(=O)c2ccccc2)s1)c1ccccc1 2050024762 KBDZWNPXVHWMSC-UHFFFAOYSA-N 430.554 6.037 0 50 IKAA CCC[C@H](NCCc1nc(-c2ccccc2)n(C)n1)c1ccc(Oc2ccccc2)cc1 2325822175 HACRTEXDXHUQAA-VWLOTQADSA-N 426.564 5.948 0 50 IKAA CCOc1ccccc1-c1cc(C(=O)Nc2ccc(NC(C)=O)cc2)c2ccccc2n1 689182 AWABIMARLJMUHF-UHFFFAOYSA-N 425.488 5.511 0 50 IKAA O=C(c1cc2nc(-c3cccs3)cc(C(F)(F)Cl)n2n1)N1CCCc2ccccc21 1060042 ONOIKVGZMJQOQY-UHFFFAOYSA-N 444.894 5.339 0 50 IKAA aggregator COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc(NC(=O)c2ccco2)c(C)c1 1113086 CRSCROSRMBAYJZ-VMPITWQZSA-N 445.302 5.808 0 50 IKAA CC(C)(C)c1ccc(NC(=O)Nc2nnc(CSc3ccc(Cl)cc3)s2)cc1 2824318 KUGWCEVWPWIMGW-UHFFFAOYSA-N 433.002 6.425 0 50 IKAA O=C(C[C@H](c1ccccc1Br)[C@@H]1CCCCCCC1=O)c1ccc(Cl)cc1 4531631 RWFMPPSACVDGKM-VQTJNVASSA-N 447.800 6.999 0 50 IKAA O=C(Oc1cccc(N2C(=O)c3ccccc3C2=O)c1)C(c1ccccc1)c1ccccc1 8450245 NOGSPQMFHMQQKI-UHFFFAOYSA-N 433.463 5.225 0 50 IKAA Clc1ccc(-c2nnc(CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)o2)cc1 8781286 UZQJHVTVAIIQHH-UHFFFAOYSA-N 445.931 7.004 0 50 IKAA Cc1ccc(C(=O)[C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN23)cc1 13616446 DBRDMRYRNIAUTP-QPPBQGQZSA-N 437.326 6.054 0 50 IKAA O=C(CCCCc1ccccc1)Nc1ccc(N2CCC(NCc3ccncc3)CC2)cc1 14983718 PBKBDNDDXPMCSF-UHFFFAOYSA-N 442.607 5.192 0 50 IKAA Fc1c(F)c(Oc2ccc(Br)cc2)c(F)c(F)c1/C=C/CN1CCOCC1 16475397 DFLOYFRJIZREOZ-OWOJBTEDSA-N 446.238 5.143 0 50 IKAA CCOc1ccc(C2=NN3[C@@H](C2)c2cccc(OC)c2O[C@H]3c2ccc(SC)cc2)cc1 248257852 UHWXIHJLBMOMJH-OZXSUGGESA-N 446.572 6.058 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC=C3[C@H]2CC[C@]2(C)[C@@H]3CC[C@@H]2[C@H](C)CC[C@H](C)C(C)C)C1 257357641 PDHBBLKLYCTOIR-WEVSKAJMSA-N 442.728 8.206 0 50 IKAA NC(=O)c1ccc(NC(=O)c2cc(-c3ccc(Cl)c(Cl)c3)nc3ccccc23)cc1 995050 OBCXRQLSBBFGLC-UHFFFAOYSA-N 436.298 5.560 0 50 IKAA CCSc1nc2c(c(=O)n1[C@H]1CCOC(C)(C)C1)C1(CCCCC1)Cc1ccccc1-2 2069129 DFOPKISIUSUHFT-IBGZPJMESA-N 438.637 5.910 0 50 IKAA biogenic Cc1ccc2nc(NC(=O)c3cc(-c4ccc(Cl)cc4)nc4ccccc34)sc2c1 2736602 YITJGUFQXGICRL-UHFFFAOYSA-N 429.932 6.726 0 50 IKAA CCCCn1c2ccccc2c2nnc(S[C@H](CC)C(=O)Nc3ccccc3OC)nc21 2751036 QZSBBSNBMDVPHQ-HXUWFJFHSA-N 449.580 5.298 0 50 IKAA COc1ccccc1OCCCOc1cccc(/C=C2/N=C(c3ccccc3F)OC2=O)c1 2822130 WDLDLPGSENSYRR-OQKWZONESA-N 447.462 5.027 0 50 IKAA O=C(Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1I 2998121 PVJSWJSYPNIGMB-UHFFFAOYSA-N 425.575 5.216 0 50 IKAA O=C(O/C(=C/c1nccn1CCOc1ccccc1)c1ccc(F)cc1)c1ccc(F)cc1 3877062 IMWFZZDNCWEIOK-HKOYGPOVSA-N 446.453 5.595 0 50 IKAA Cc1ccc(-c2nc(-c3ccc(Cl)cc3)c(SCC(=O)NC[C@H]3CCCO3)[nH]2)cc1 8683344 ATORYYKQVUGPPR-LJQANCHMSA-N 441.984 5.093 0 50 IKAA CCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4cccc(C)c4)ccc3Cl)nc2c1 9846210 SBACFZGCECQRQH-UHFFFAOYSA-N 449.963 6.146 0 50 IKAA Cc1ccccc1CCN1CCC(CN(C(=O)c2cc(C3CC3)on2)C2CCCC2)CC1 12301200 OMCXWBRETKVWOY-UHFFFAOYSA-N 435.612 5.200 0 50 IKAA COc1ccc(OCc2cc(-c3nc4sc5c(c4c(=O)[nH]3)CCCC5)ccc2OC)cc1 19647601 LHOSDRWGJRSYMT-UHFFFAOYSA-N 448.544 5.127 0 50 IKAA COc1ccc(NC(=O)c2cnn(-c3ccccc3)c2NC(=O)c2ccc(Cl)cc2)cc1 19925578 CZZXLGDQIUZLGB-UHFFFAOYSA-N 446.894 5.039 0 50 IKAA O=C(C(c1ccccc1)c1ccccc1)N1CCN(Cc2ccccc2C(F)(F)F)CC1 20509450 SJZLJRBQJBKBDJ-UHFFFAOYSA-N 438.493 5.182 0 50 IKAA COc1cc(-c2cc(C(F)(F)F)c3c(-c4ccccc4)noc3n2)ccc1OC(F)F 20605290 VBSFELOOXVAPNR-UHFFFAOYSA-N 436.336 6.186 0 50 IKAA C[C@H](CC(=O)N1C[C@@H](O)C[C@H]1c1ccc(C(F)(F)F)cc1)c1ccccc1C(F)(F)F 252477515 POIVXTZYQARGFW-AZOIQLNYSA-N 445.403 5.552 0 50 IKAA COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC(=O)[C@@]12C 257358922 XHQVLSIVZIPGLE-BEKXEQTPSA-N 446.628 5.345 0 50 IKAA CN1CCO[C@@H]([C@H](Nc2cccc(Cn3cnc4ccccc43)c2)c2ccc(Cl)cc2)C1 1875268860 SZSCHVWZVZZBIY-CLJLJLNGSA-N 446.982 5.222 0 50 IKAA CCOC(=O)c1cc(C(=O)c2ccc(Br)cc2)n2c1ccc1cc(C)ccc12 637497 MVENKEKGUKCNIW-UHFFFAOYSA-N 436.305 5.571 0 50 IKAA CN(Cc1ccccc1)C(=O)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Cl 1516052 UKBJZHUPHQUVBW-UHFFFAOYSA-N 444.844 5.341 0 50 IKAA COC(=O)c1c(NC(=O)c2cc(Br)ccc2Cl)sc2c1CC[C@@H](C)C2 2108889 YYCLBULWXGVCHK-SECBINFHSA-N 442.762 5.328 0 50 IKAA CCCCOc1ccc(C(=O)NC(=S)Nc2nc(-c3ccc(C)cc3)cs2)cc1 2822571 YHKPVOWDJBNVMP-UHFFFAOYSA-N 425.579 5.424 0 50 IKAA FC(F)(F)c1ccccc1NC(=S)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 2857865 IWPCMXMFSICGMM-UHFFFAOYSA-N 434.314 5.531 0 50 IKAA COC(=O)c1c(NC(=S)Nc2ccc(Br)c(Cl)c2)sc(C)c1C 2858151 JZASJJFPJUURLT-UHFFFAOYSA-N 433.780 5.376 0 50 IKAA CCCO[C@H]1CCCN(C(=O)c2csc3nc(-c4cccc(C(F)(F)F)c4)cn23)C1 12303732 NYCGRDKVODAPCT-INIZCTEOSA-N 437.487 5.113 0 50 IKAA COc1cccc(-c2nc3cc(SC)ccc3cc2CN(C(=O)[C@@H]2CCCO2)C2CC2)c1 14996739 RBBLZHQMGWTAKM-DEOSSOPVSA-N 448.588 5.302 0 50 IKAA CCn1c(SCC(=O)Nc2c(Cl)cccc2Cl)nnc1-c1ccc(F)cc1 17094285 WJETUCMUEDTRET-UHFFFAOYSA-N 425.316 5.142 0 50 IKAA O=C1N[C@@H](c2cccs2)Nc2c1sc1nc(C(F)(F)F)cc(-c3cccs3)c21 17101354 BJSPKIOVDQQUNU-HNNXBMFYSA-N 437.493 5.959 0 50 IKAA COc1ccc(OC2CCN(C3CCCC3)CC2)c(C(=O)N(C)Cc2sccc2C)c1 20785718 OHYLZWHPXWGAJA-UHFFFAOYSA-N 442.625 5.123 0 50 IKAA CC(C)(C)c1cc(NC(=O)N2CCC[C@@H]2c2nc3ccccc3s2)n(C(C)(C)C)n1 170625307 SVPHEXIVVXGFML-MRXNPFEDSA-N 425.602 5.914 0 50 IKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccc(SC)cc2)cc1 248247681 NDOHUDLCAOTDRY-UPVQGACJSA-N 436.964 6.313 0 50 IKAA COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1sc2ccccc2c1Cl 812047 YBYANPORPUGVJT-UHFFFAOYSA-N 426.881 5.661 0 50 IKAA S=C(Nc1ccccc1)N1CCn2c3c(c4cc(C5CCCCC5)ccc42)CCC[C@H]31 846756 BOPWUPRJDPCGLA-RUZDIDTESA-N 429.633 6.779 0 50 IKAA biogenic COc1cccc(-c2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c3ccccc3n2)c1 994513 QEEDEOHMDSGAHI-UHFFFAOYSA-N 441.506 5.012 0 50 IKAA O=C(COc1ccccc1C(=O)Nc1ccccc1)Nc1nc(-c2ccccc2)cs1 1066925 SIAKTUNLPPVHRY-UHFFFAOYSA-N 429.501 5.080 0 50 IKAA CCOc1ccc(C(=O)Nc2ccc3nn(-c4cccc(Cl)c4)nc3c2)cc1Cl 1190173 MTUBSDLIAWKXIE-UHFFFAOYSA-N 427.291 5.378 0 50 IKAA COC(=O)c1cc(COc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2C)c(C)o1 2214417 JRRPQUYFWFFBQQ-UHFFFAOYSA-N 432.472 5.268 0 50 IKAA biogenic COc1ccc(CSc2nc3ccccc3nc2SCc2ccc(OC)cc2)cc1 2818085 ZNHUKGKZKWEKCZ-UHFFFAOYSA-N 434.586 6.232 0 50 IKAA COc1ccc(/C=C/C(=O)N(c2ccccc2)[C@H]2C[C@@H](C)N(C(C)=O)c3ccccc32)cc1 9310928 MNAKXFMOSHIJJW-JPPXSRKMSA-N 440.543 5.628 0 50 IKAA CCCN(C[C@@H]1CCCO1)C(=O)c1csc2nc(-c3cccc(C(F)(F)F)c3)cn12 11820083 SFUUJSZUNMRJHY-INIZCTEOSA-N 437.487 5.113 0 50 IKAA Cc1ccc(CN2CCC([C@@H](Cc3ccccc3)N(C(=O)c3ccccn3)C3CC3)CC2)o1 12039813 WIJBSOGQTKKXJC-HHHXNRCGSA-N 443.591 5.111 0 50 IKAA COc1ccc(-c2nn(-c3ccccc3C)cc2CN(C)[C@@H](C)c2nccs2)cc1F 12458893 WLHULBBPFQCMJF-KRWDZBQOSA-N 436.556 5.645 0 50 IKAA CSc1ccc(C(=O)[C@H]2CCCN(C(=O)c3ccc(Cn4nc(C)cc4C)cc3)C2)cc1 14952971 OHKLIUNXJSRBBK-QHCPKHFHSA-N 447.604 5.005 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC(=O)[C@H]3[C@H]2CC[C@]2(C)[C@@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1 257348525 GPYWHLREAIMALG-MWQUWJJDSA-N 444.700 7.218 0 50 IKAA Cc1cc(-c2nn(-c3ccccc3)cc2CNC(=O)c2oc3ccccc3c2C)ccc1F 1857800846 WGECQDVMZVEMLO-UHFFFAOYSA-N 439.490 5.971 0 50 IKAA O=C(Nc1cc2nn(-c3ccccc3)nc2cc1Cl)c1ccc(Br)cc1 623804 VPHMWENLYIGZLT-UHFFFAOYSA-N 427.689 5.089 0 50 IKAA Cc1c(Cl)cccc1-c1ccc(C(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)o1 677956 CSSIBDKYTWIGKW-UHFFFAOYSA-N 431.319 5.651 0 50 IKAA Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)c1sc2cccc(F)c2c1Cl 1055736 QKNQYDCNPFRKNE-UHFFFAOYSA-N 448.350 6.461 0 50 IKAA COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)/C=C/c1ccccc1Cl 1140258 IHEQXFPYJVBKJI-OUKQBFOZSA-N 436.895 5.261 0 50 IKAA COc1ccc(C(=O)Nc2ccc(F)cc2C)cc1COc1cccc(Cl)c1Cl 2112356 QNPJAGZYZKUTGB-UHFFFAOYSA-N 434.294 6.281 0 50 IKAA CCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nc2sc(C)c(C)c2c1=O 2522870 YNJMRFGBFCRTAT-UHFFFAOYSA-N 442.393 5.132 0 50 IKAA CCOc1ccccc1NC(=O)c1cc(-c2cccc(Br)c2)nc2ccccc12 2764822 QUCORNZMXHWOEZ-UHFFFAOYSA-N 447.332 6.315 0 50 IKAA CC(C)[C@@H]1Cc2c(sc3nc(-c4ccccc4)n4c(Cc5ccccc5)nnc4c23)CO1 2867418 ABQMNNAJUXVVEH-FQEVSTJZSA-N 440.572 5.694 0 50 IKAA O=C(Nc1nnc(C2CCCCC2)s1)c1ccccc1SCc1ccc(F)cc1 2877212 SMIICWQAJUGEGQ-UHFFFAOYSA-N 427.570 6.270 0 50 IKAA CC(C)OC(=O)c1cccnc1SCC(=O)Nc1ccc(C(F)(F)F)cc1Cl 3587834 RZOBSVPTCOZHEA-UHFFFAOYSA-N 432.851 5.050 0 50 IKAA CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C 5158745 NLHQJXWYMZLQJY-TXNIMPHESA-N 444.744 7.530 0 50 IKAA in-vivo Cc1cc(O)c(C2=Nc3cc(C(F)(F)F)ccc3S[C@H](c3cccc(O)c3)C2)c(=O)o1 8934340 DHTNFOSFVFVYIG-IBGZPJMESA-N 447.434 5.736 0 50 IKAA Cc1[nH]c2c(C(=O)N(Cc3cccc(OCCN4CCCCC4)c3)C3CC3)cccc2c1C 12128622 LRWCRERLCMYITK-UHFFFAOYSA-N 445.607 5.454 0 50 IKAA CCOc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(OC)cc4)=NN32)cc1 12192593 LGKFCFJNPBUVHO-ILBGXUMGSA-N 434.923 5.990 0 50 IKAA Cc1ccc2nc(-c3cccnc3)cc(C(=O)Nc3cnn(Cc4ccc(F)cc4)c3)c2c1 16392117 OQVQVGBFIWMAAG-UHFFFAOYSA-N 437.478 5.241 0 50 IKAA O=C(NC12CC3CC(CC(C3)C1)C2)c1cnn2c1N[C@@H](c1ccccc1)C[C@H]2C(F)(F)F 16474426 YXUXTGVWZCXDOV-AESUNOQTSA-N 444.501 5.242 0 50 IKAA O=C(CSc1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O)Nc1ccc(F)cc1 18324307 AYKVRJCPPKAYFD-UHFFFAOYSA-N 438.911 5.718 0 50 IKAA C[C@@H](Cn1nc(C(F)(F)F)cc1C1CC1)c1nc(-c2ccc3c(c2)OCCO3)cs1 20605995 ZECJCSVKLYBNRB-LBPRGKRZSA-N 435.471 5.478 0 50 IKAA O=C1N(c2ccccc2)[C@@H](c2ccccc2)N2C(=O)N(c3ccccc3)[C@H](c3ccccc3)N12 25694398 CDDNERAIBZNHJN-WMPKNSHKSA-N 446.510 6.183 0 50 IKAA COc1ccc([C@H]2CC(c3cccs3)=NN2c2nc(-c3ccc(C)cc3)cs2)cc1 28064968 QIQFAXWYJKSKHG-JOCHJYFZSA-N 431.586 6.544 0 50 IKAA Cc1nc(-c2cccc(Cl)c2)sc1C(=O)N1CCC(O)(Cc2cccc(F)c2)CC1 170598519 FHIDKLDKGSSMDH-UHFFFAOYSA-N 444.959 5.121 0 50 IKAA CCOC(=O)c1csc([C@@H]2CCCN2c2nc(-c3cccs3)nc3ccccc23)n1 170611269 JUCJLRQYAZMZIG-KRWDZBQOSA-N 436.562 5.333 0 50 IKAA CC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4=C(c4ccccc4)c4ccccc4)[C@H]3C2=O)c1 239306010 GHVOMBLDMXBYRR-KBJUPQRZSA-N 445.518 5.313 0 50 IKAA O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Cl)c(Cl)c1)N2)N1CCCC1 866838 YWHZTUSPIXUJAW-HIFRSBDPSA-N 433.261 5.086 0 50 IKAA COc1ccc(C(=O)Nc2cc3nn(-c4cccc5ccccc45)nc3cc2C)cc1OC 1067606 IAOIOLONEMDSPK-UHFFFAOYSA-N 438.487 5.152 0 50 IKAA COC(=O)c1ccc(COc2ccc3c(-c4ccc(OC)cc4)cc(=O)oc3c2C)cc1 1148701 KPKPWWBYWCGGQW-UHFFFAOYSA-N 430.456 5.143 0 50 IKAA biogenic CCOC(=O)c1c([C@@H]2COc3ccccc3O2)csc1NC(=S)Nc1ccccc1 1175523 ZRBLWBBHJIXEBY-SFHVURJKSA-N 440.546 5.246 0 50 IKAA CCN(CC)CC(=O)Nc1ccc2c(c1)N(C(=O)c1ccccc1)c1ccccc1CC2 1789572 MPOQHBWXXVHLJX-UHFFFAOYSA-N 427.548 5.044 0 50 IKAA CCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Oc3ccccc3)cc1)C2=O 2062752 LPIMVSCXPSIWAR-UHFFFAOYSA-N 429.472 5.627 0 50 IKAA COc1ccc(Cl)cc1NC(=S)Nc1cnn(Cc2ccc(Cl)cc2Cl)c1 2858989 WJXHBRCQNKLDIP-UHFFFAOYSA-N 441.771 5.709 0 50 IKAA c1ccc(-n2cccc2CN2CCC(c3[nH]ncc3-c3ccc4ccccc4c3)CC2)nc1 12151239 YOFBVLLKSZTNEH-UHFFFAOYSA-N 433.559 5.795 0 50 IKAA COCc1cc(C)nc2sc(C(=O)c3cccc(OC)c3)c(NC(=O)c3ccccc3)c12 12445348 XTPICOUQTRGTFH-UHFFFAOYSA-N 446.528 5.243 0 50 IKAA COc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)CCCCc3ccccc3)C2)c(C)c1 12474498 DZTLYAGCCQYBAC-QHCPKHFHSA-N 436.596 5.374 0 50 IKAA C[C@@H]1[C@H](c2ccc(Cl)cc2)N[C@@H](c2ccc(Cl)cc2)[C@@H](C)C1(O)c1ccc(F)cc1 13553042 CRQSSISIXUBQTB-KQACMCHDSA-N 444.377 6.678 0 50 IKAA COc1cccc(-c2nc3c(OC)ccc(OC)c3cc2CNCCc2ccccc2)c1 14971113 BBLXQAVAOCIUIP-UHFFFAOYSA-N 428.532 5.260 0 50 IKAA O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccccc3)[C@]2(c2ccccc2)C(=O)N1c1ccccc1 230018688 FWDPHRPQKVGFJL-ZEZDXWPOSA-N 446.506 5.060 0 50 IKAA C/C=C\Cn1c(-c2c(C)oc3ccccc23)csc1=NS(=O)(=O)c1cccs1 245241848 RBAXEYGMYQYUME-XWQBDTFCSA-N 430.576 5.198 0 50 IKAA CC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)C[C@@H](O)[C@H]1[C@H]2CC[C@@]2(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]12 253609259 KDJPNDQOTCHXMI-LXSOMMLFSA-N 446.716 7.010 0 50 IKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC([Si](C)(C)C)=CC[C@]4(C)[C@@H]3CC[C@]12C 253609427 QBQCPPXCRUULID-ZNQMNEKISA-N 442.848 9.521 0 50 IKAA COc1ccc(/C=C/C(=O)Nc2cccc(NC(=O)/C=C/c3ccc(OC)cc3)c2)cc1 695680 PMESDYPFGBSGFE-OTYYAQKOSA-N 428.488 5.008 0 50 IKAA Cc1cccc(C(=O)Nc2nnc(S[C@H](C)C(=O)Nc3c(C)cc(C)cc3C)s2)c1 1137401 VIFBRSQHIBHYKC-MRXNPFEDSA-N 440.594 5.143 0 50 IKAA CC(C)(C)c1ccc(OCC(=O)Nc2cccc(NC(=O)c3cccc(Cl)c3)c2)cc1 1215791 GJAYEOHZRIJVNU-UHFFFAOYSA-N 436.939 5.907 0 50 IKAA O=C(NC(=S)Nc1ccc2oc(-c3cccc(F)c3)nc2c1)c1cccc2ccccc12 2810579 QDSHIPJGVLLZNC-UHFFFAOYSA-N 441.487 5.914 0 50 IKAA CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN([C@H](C)Cc2ccc(C)cn2)CC1 12308605 ROBSAKDCDWWCDU-LJQANCHMSA-N 448.529 5.228 0 50 IKAA Cn1c(SCc2ccccc2)nnc1[C@@H]1CCCN(Cc2c(F)cccc2Cl)C1 14985718 AFASECDMYGMMLO-QGZVFWFLSA-N 430.980 5.280 0 50 IKAA COc1cccc2c1OCCCN(Cc1nc(C(c3ccccc3)c3ccccc3)no1)C2 15066593 ICSHZLYRAIIARI-UHFFFAOYSA-N 441.531 5.043 0 50 IKAA Cc1c(Cl)ccc2c(C(=O)N3CCN(c4ccccc4)CC3)cc(-c3ccccn3)nc12 19637487 BKTIVUJWKSIHGK-UHFFFAOYSA-N 442.950 5.221 0 50 IKAA CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)Oc1ccc2ccc(=O)oc2c1 27643791 SFTGFGOBCQCZDY-DOFZRALJSA-N 448.603 7.844 0 50 IKAA in-vitro O[C@@H](c1cc(C23CC4CC(CC(C4)C2)C3)nc2c(Cl)cc(Cl)cc12)[C@H]1CCCCN1 32023177 YNGQUUFYBFKLNH-BGSPBPIMSA-N 445.434 6.185 0 50 IKAA C=Cc1ccc(COc2cc(O)c3c(c2)C=CCCCC(=O)CCC[C@H](C)OC3=O)cc1 254827187 KDUWYIVQEQBTBF-IBGZPJMESA-N 434.532 6.096 0 50 IKAA biogenic CC(=O)O[C@@H]1C[C@@H]2[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@]3(C)CC[C@@H]2[C@]2(C)CC[C@@H]3C[C@]312 257348539 GTIKQIIGVJEOLB-BGCOOGTISA-N 428.701 7.649 0 50 IKAA c1ccc(-c2c(-c3ccccc3)n(Cc3ccco3)c3ncnc(NCc4ccco4)c23)cc1 728984 UCYFSUCPWFWJKZ-UHFFFAOYSA-N 446.510 6.612 0 50 IKAA COc1ccccc1NC(=O)[C@H]1CC=CC[C@H]1C(=O)N(c1ccccc1)c1ccccc1 754849 JZMVQZUBNVATRF-XZOQPEGZSA-N 426.516 5.581 0 50 IKAA Cc1cc(O)c(C2=Nc3cc(C(F)(F)F)ccc3S[C@@H](c3cccs3)C2)c(=O)o1 756402 KPVOIBPSUAPILN-QGZVFWFLSA-N 437.464 6.092 0 50 IKAA Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc3ccccc3c2)cc1 1233150 YMJPIRUKGHAWNA-UHFFFAOYSA-N 440.528 5.636 0 50 IKAA CCOC(=O)c1c(NC(=O)[C@]2(C)CC2(Cl)Cl)sc(C)c1-c1ccc(OC)cc1 2763073 UGEJAQAFFOJUNX-IBGZPJMESA-N 442.364 5.431 0 50 IKAA COc1ccc(NC(=O)c2cc(Cl)ccc2NC(=O)c2ccc(Cl)cc2Cl)cc1 2835189 ULVAOAKZBVEPLW-UHFFFAOYSA-N 449.721 6.160 0 50 IKAA CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1-c1cccc(Cl)c1 2855844 IQINCBMHGWVJOT-UHFFFAOYSA-N 441.771 5.656 0 50 IKAA CCOc1ccc(NC(=S)Nc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1 2858499 UEDJHIWPWWGJDR-UHFFFAOYSA-N 441.578 5.003 0 50 IKAA COc1c(Cl)cc(Cl)cc1C(=O)Nc1cccc(-c2nc3ccccc3s2)c1C 2881679 MHTKLEQMXUXTAI-UHFFFAOYSA-N 443.355 6.839 0 50 IKAA Cc1cccc(NC(=O)OCCOc2ccc(Br)cc2Br)c1 2893390 KNTNSELSAZGFHG-UHFFFAOYSA-N 429.108 5.148 0 50 IKAA O=C(Nc1sc2c(c1C(=O)NCCc1ccccc1)CCCCC2)c1ccccc1F 2965384 CJHPHEFWWQBGPA-UHFFFAOYSA-N 436.552 5.381 0 50 IKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2OC32CCN(C(C)C)CC2)cc1 6832843 AKVNLPAONHYBMO-JOCHJYFZSA-N 425.960 5.093 0 50 IKAA CCCCSc1nnc2c(n1)O[C@@H](c1c(OC)ccc3ccccc13)Nc1ccccc1-2 9600921 FBZLUDFNVBSBLW-QHCPKHFHSA-N 444.560 6.096 0 50 IKAA O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccco1)N2 12469499 LBOPPVHNGFXFDM-YBZPJSEDSA-N 448.489 5.083 0 50 IKAA COc1ccccc1[C@@H]1Oc2ccccc2C2=C1[C@H](c1ccc(Cl)cc1)N1NC=NC1=N2 19892164 IOTSMFPFDZENLI-ZEQRLZLVSA-N 442.906 5.153 0 50 IKAA Cc1c(Cl)cccc1NC(=O)CCn1ccc(C(=O)Nc2cccc(Cl)c2C)n1 20617272 WSYLKZWPLAXABQ-UHFFFAOYSA-N 431.323 5.088 0 50 IKAA CNCc1ccccc1-c1csc([C@@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1 1772572866 WEGLOYDTDILXDA-OAHLLOKOSA-N 448.592 5.576 0 50 IKAA Cc1nc(N2CC(C)(C)C[C@H]2CNC(=O)C[C@H]2CCCCC2(C)C)c2c(C)csc2n1 1875336776 MMIHNRBENPJJEB-MOPGFXCFSA-N 442.673 5.636 0 50 IKAA CSc1nnc2c(n1)O[C@H](c1ccc(-c3ccc(C)c(Cl)c3)o1)Nc1ccccc1-2 1159927 YPCPVUGYLAMFSI-HXUWFJFHSA-N 436.924 5.985 0 50 IKAA CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3cc(Cl)ccc3OC)c2C(N)=O)C1 1200962 ZYUYNBUEZPPUQP-LBPRGKRZSA-N 434.989 5.302 0 50 IKAA Cc1ccc(NC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)c(C)c1 1206049 AGOQGEOIMNBBAB-UHFFFAOYSA-N 442.968 5.175 0 50 IKAA COc1cc2ccccc2cc1C(=O)Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1 1210088 KFBBEJYYUNHKCG-UHFFFAOYSA-N 430.891 6.006 0 50 IKAA COc1ccc([C@@H]2CC(=O)c3c([nH]c(C(=O)OC4CCCCCC4)c3C)C2)cc1OC 1461232 KCMMWZSGMDXQHY-KRWDZBQOSA-N 425.525 5.133 0 50 IKAA Clc1ccc(-c2csc3ncnc(N4CCN(C/C=C/c5ccccc5)CC4)c23)cc1 1857156 HFCIWCANOYERPS-QPJJXVBHSA-N 447.007 5.847 0 50 IKAA CN(C)CCC[C@]1(c2ccccc2)C(=O)N(N(C)Cc2ccccc2Cl)c2ccccc21 2010153 VFIRCPLYLNAYJS-HHHXNRCGSA-N 448.010 5.362 0 50 IKAA CCCOC(=O)c1c(NC(=O)c2ccccc2Br)sc2c1CCCCC2 2081505 VBRFDFJCZATCNS-UHFFFAOYSA-N 436.371 5.599 0 50 IKAA Brc1ccc(-c2nc3ccccc3nc2-c2ccc(Br)cc2)cc1 2166570 WATVCMJLZPTSSS-UHFFFAOYSA-N 440.138 6.489 0 50 IKAA Clc1ccc(N2N=C(c3ccccc3)C[C@H]2c2ccc(Br)cc2)cc1Cl 4012931 MSTKXIKKYVMIQK-NRFANRHFSA-N 446.175 7.112 0 50 IKAA Cc1nc2cc(NC(=O)[C@@H]3CC34CCN(Cc3c[nH]c5ccccc35)CC4)ccc2s1 11908947 YPMLDMCMDPZVFU-FQEVSTJZSA-N 430.577 5.327 0 50 IKAA COc1cc2cc(CN[C@H](C)c3ccco3)c(OCc3ccc(C)cc3)nc2cc1OC 12162785 XQWPHVASDCXNSE-GOSISDBHSA-N 432.520 5.583 0 50 IKAA O=C(C[C@@]1(O)C(=O)N(Cc2c(Cl)cccc2Cl)c2ccccc21)c1cccs1 12377248 PSARHAYYIJORBG-NRFANRHFSA-N 432.328 5.062 0 50 IKAA CC(C)CC(=O)Nc1ccnn1C1CCN(Cc2ccc3c(c2)Cc2ccccc2-3)CC1 12439142 MKJQURRFLSEDDX-UHFFFAOYSA-N 428.580 5.276 0 50 IKAA COc1cccc(-c2ccccc2NC(=O)C2CCN(Cc3cc4ccccc4[nH]3)CC2)c1 12471381 ICYXJDFOXFDGMJ-UHFFFAOYSA-N 439.559 5.694 0 50 IKAA Fc1ccc(CSCc2nnc(S)n2-c2cccc(C(F)(F)F)c2)c(Cl)c1 17098662 HOWKJCZOIKDTAX-UHFFFAOYSA-N 433.883 5.801 0 50 IKAA Fc1ccc(CSCc2nnc(S)n2-c2cccc(Cl)c2Cl)c(Cl)c1 17099204 SGXMAVZJCZRANF-UHFFFAOYSA-N 434.776 6.089 0 50 IKAA Fc1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 25577202 OOKRFUKWXZYURM-AZGAKELHSA-N 428.894 6.875 0 50 IKAA CCCn1c(=O)c(C(=O)Nc2nc3c(Cl)cc(Cl)cc3s2)c(O)c2ccccc21 100658509 GPXAWOKKDKEWCZ-UHFFFAOYSA-N 448.331 5.286 0 50 IKAA CCCCOc1ccc(C(=O)N2CCC(Cc3nc(-c4ccc(F)cc4)no3)CC2)cc1 169754709 NVIKSWDGAUKRQS-UHFFFAOYSA-N 437.515 5.150 0 50 IKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H](CC[C@@H]3[C@@H]4CC[C@@H]([C@H](C)CC[C@H](C)C(C)C)[C@]4(C)CC[C@@H]32)C1 257348255 CVXQLNHSKSSFSQ-JPKZTGLRSA-N 444.744 8.285 0 50 IKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C(C)C)[C@@H](c3ccc(O)c(Cl)c3)C2=C1O 409414613 YFVHMUJHURDIMU-OAQYLSRUSA-N 435.911 5.431 0 50 IKAA Cc1ccc(NC(=O)Nc2cc([C@H]3C[C@H]3C(=O)O)ccc2N(CC(C)C)CC(C)C)cc1 521836543 VZYCPKLOYXSKAB-FGZHOGPDSA-N 437.584 5.946 0 50 IKAA C[C@H]1CC(=O)N(C)c2ccc(NCc3cccc(Br)c3Br)cc21 1875336639 IXTVXSPBGOJRTR-NSHDSACASA-N 438.163 5.294 0 50 IKAA CSc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(C)cc2)N2NC=NC2=N3)cc1 635909 BCCLDKHKGGZOJH-JWQCQUIFSA-N 438.556 5.521 0 50 IKAA Cc1ccc(NC(=O)c2cc3nc(-c4ccc(Cl)s4)cc(C(F)(F)F)n3n2)nc1 654251 BRSVFLWRHUWGAV-UHFFFAOYSA-N 437.834 5.086 0 50 IKAA Clc1ccccc1CSc1nnc2c(n1)O[C@H](c1cccnc1)Nc1ccccc1-2 1122728 YIUDTAQZCIKVHH-HXUWFJFHSA-N 433.924 5.382 0 50 IKAA O=C(CSc1nnc(Nc2ccccc2)n1-c1ccccc1)Nc1ccccc1Cl 1124387 HFLVMQMEVPACMV-UHFFFAOYSA-N 435.940 5.395 0 50 IKAA Cc1ccc(-c2nn(CC(=O)Nc3ccc(Cl)c(Cl)c3)c(=O)c3ccccc23)cc1 1300600 DMDKZRSFASHRRQ-UHFFFAOYSA-N 438.314 5.317 0 50 IKAA Cc1oc2cc(Br)c(OC/C=C/c3ccccc3)cc2c1C(=O)OC(C)C 1799034 KVQPQQKXWHUYNN-JXMROGBWSA-N 429.310 6.161 0 50 IKAA Cc1ccc(OC(=O)N[C@@]2(C(Cl)(Cl)Cl)Oc3ccc(C(C)(C)C)cc3O2)cc1 2067060 SEJLUSNMXZOEJM-FQEVSTJZSA-N 444.742 5.876 0 50 IKAA CCOC(=O)c1oc2cc(OC)c(CC)cc2c(=O)c1-c1csc(-c2ccccc2)n1 2090641 MABISOXIIZETBG-UHFFFAOYSA-N 435.501 5.331 0 50 IKAA biogenic CCC(=O)Nc1ccc2nc(SC[C@@H](C)C(=O)Nc3c(C)cc(C)cc3C)sc2c1 2314512 GUHCZAGXYJTDKG-MRXNPFEDSA-N 441.622 5.937 0 50 IKAA COc1cc(/C=C2/N=C(c3cccc(C)c3)OC2=O)ccc1OCCOc1ccccc1C 2821858 MZKCSAYZSROJGU-CJLVFECKSA-N 443.499 5.114 0 50 IKAA CCOc1ccc(S(=O)(=O)Oc2ccc(Oc3ncc(Cl)cc3Cl)cc2)cc1 3622639 HLDFXJYOWYRVER-UHFFFAOYSA-N 440.304 5.347 0 50 IKAA COc1cc(CNCc2cccnc2)cc(Br)c1OCc1ccc(Cl)cc1 4398184 GZPLRMDUTFXPEL-UHFFFAOYSA-N 447.760 5.375 0 50 IKAA Cc1ccc(C(=O)Nc2ccc(N3CCC(NCc4cccc(F)c4)CC3)cc2)c(C)c1 11783875 IQDJMFOLSCWIRN-UHFFFAOYSA-N 431.555 5.453 0 50 IKAA Cc1cccc2cc(CN(C(=O)c3cncs3)C3CC3)c(-c3cccc(Cl)c3)nc12 11910010 YTQUPZLZKSXUFI-UHFFFAOYSA-N 433.964 6.125 0 50 IKAA CC(=O)c1ccc(N2CCN(C(=O)c3cc(-c4ccccc4)nc4ccccc34)CC2)cc1 12380098 RZPNXVZKONZWRM-UHFFFAOYSA-N 435.527 5.067 0 50 IKAA Cc1nn(-c2ccccc2)c2nc(C3CC3)cc(C(=O)Nc3ccc(Cl)c(Cl)c3)c12 13961177 QFEKMPVRWVNXQZ-UHFFFAOYSA-N 437.330 6.165 0 50 IKAA CCOC(=O)c1c(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)sc(C)c1-c1ccc(Cl)cc1 16226159 TTWQQYPSZKALMY-JKSUJKDBSA-N 447.940 5.159 0 50 IKAA COc1cccc([C@H](c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)N2CCOCC2)c1OC 19773196 LYGZCJMJAKLHKI-QHCPKHFHSA-N 441.612 5.426 0 50 IKAA COc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2ccc(NC(C)=O)cc2)c1 20539139 DSQAQLYBYFTLQQ-MHZLTWQESA-N 425.532 5.283 0 50 IKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3C2CCCCC2)cc1 36372925 UHFYHZVFSDUZRR-FYYLOGMGSA-N 431.363 6.452 0 50 IKAA CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@@H]4[C@H]3CC[C@@]2(O)C1 43758210 XGBHFLNWQIPOQW-KPPSKRDFSA-N 446.716 7.154 0 50 IKAA Fc1cc([C@H]2OCC[C@H]2c2nc(-c3cccnc3Oc3ccccc3)no2)ccc1Cl 170606744 PWYJLDKYYFUXPP-OXQOHEQNSA-N 437.858 5.962 0 50 IKAA COc1ccc(-c2nnc(SCc3oc(C)nc3C)n2-c2ccc(Cl)cc2)cc1 328595675 AAGHXFDVJGPLAT-UHFFFAOYSA-N 426.929 5.493 0 50 IKAA O=C(N[C@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl)c1cccn2nccc12 2325825321 MHDFHWFOKFSJBY-JOCHJYFZSA-N 438.314 5.095 0 50 IKAA O=C(Nc1ccc([C@@H]2CC2(Cl)Cl)cc1)c1ccccc1I 1051535 PUPGVBQUKAKMCM-ZDUSSCGKSA-N 432.088 5.205 0 50 IKAA COP(=O)(OC)[C@@H](Nc1ccc(Cl)c(Cl)c1)c1ccc(Br)cc1 2495567 MUNFYJKZPCJMFW-OAHLLOKOSA-N 439.073 6.353 0 50 IKAA Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCCc4ccccc4)cc3n2)cc1C 2738037 GDDSMZLOWBSYIZ-UHFFFAOYSA-N 438.453 5.004 0 50 IKAA O=C(CSc1nccc(-c2cccs2)n1)Nc1ccc(OC(F)F)c(Cl)c1 2791277 QAUJZMBVJGNICO-UHFFFAOYSA-N 427.885 5.191 0 50 IKAA CCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C)cc(C)c4o3)cc2)cc1 2983679 VJRZYCYCUQYTAV-UHFFFAOYSA-N 445.544 5.637 0 50 IKAA CCc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4cccc(C)c4)c3)nc2c1 2984109 MDMIRXHDAMYBGN-UHFFFAOYSA-N 429.545 5.801 0 50 IKAA COc1ccc(/C=C2/N=C(SCC(=O)c3ccccc3)N(c3ccccc3)C2=O)cc1 8765909 BRWOGHAYGFGHPM-CJLVFECKSA-N 428.513 5.055 0 50 IKAA CCCCCCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCc1ccccc1F 11692377 OQYUYRADEDZCCX-UHFFFAOYSA-N 430.519 7.301 0 50 IKAA CC(C)OC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCCCC1)c1ccccc1CC2 13511446 PGRJZCQJNBSGHM-UHFFFAOYSA-N 435.568 5.283 0 50 IKAA O=c1oc2ccc(Br)cc2cc1-c1cn2c(n1)sc1cc(Cl)ccc12 15856852 CCCDPDDJMSBQMI-UHFFFAOYSA-N 431.698 5.738 0 50 IKAA CCOC(=O)c1c(NC(=S)Nc2cc(Cl)c(O)c(Cl)c2)sc(C)c1CC 17098360 YRCLSSNKGWNJKA-UHFFFAOYSA-N 433.382 5.617 0 50 IKAA c1ccc(C(CN2CCC[C@H](N3CCN(c4ccccc4)CC3)C2)c2ccccc2)cc1 20166121 WCADAWCJNRQLBH-NDEPHWFRSA-N 425.620 5.105 0 50 IKAA CC1(C)[C@H]2CC[C@@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@@]14C=C[C@H]3[C@H]3C=C(CCCCCCCC1)[C@H]34)C2 104301762 FNEGQNZTRFTIII-IXMPNLIFSA-N 449.639 5.325 0 50 IKAA CCCC[Sn](CCCC)(CCCC)c1ncncc1Br 169822377 VJYOUOICUXMAJI-UHFFFAOYSA-N 448.037 5.295 0 50 IKAA O=C(Nc1cnc2ccccc2c1)c1cccnc1Oc1ccc(F)cc1Br 170626243 XQQFAKRJKZNUJN-UHFFFAOYSA-N 438.256 5.576 0 50 IKAA O=C(O[C@@H](c1nc2ccccc2o1)C(F)(F)F)c1ccc(C2SCCS2)cc1 328591126 XFETUVPBFCQJJU-HNNXBMFYSA-N 425.453 5.767 0 50 IKAA O=C(NC[C@H]1CCC[C@H](C(F)(F)F)C1)N1CCC(c2nc3ccccc3s2)CC1 439622750 FRUMEVWDKJSBTQ-HOCLYGCPSA-N 425.520 5.554 0 50 IKAA O=C(Nc1ccc(Cl)cc1Cl)N[C@H]1CCCc2sc(-c3ccc(F)cc3)nc21 1875318484 RVJSBQNMIWCPLT-INIZCTEOSA-N 436.339 6.455 0 50 IKAA Cc1c(NC(=O)c2cc(-n3cnnc3)ccc2Cl)cccc1-c1nc2ccccc2s1 679781 MCVXWJVUIFUNIG-UHFFFAOYSA-N 445.935 5.758 0 50 IKAA CCOC(=O)c1c(-c2ccccc2)oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc12 944115 MKBTVTFYTPRUQW-UHFFFAOYSA-N 435.501 5.386 0 50 IKAA aggregator COc1ccc(-c2cc(=O)c3cc(OCC(=O)Nc4ccc(C)cc4C)ccc3o2)cc1 955681 BQMDGCLRFCAGTO-UHFFFAOYSA-N 429.472 5.103 0 50 IKAA biogenic Cc1ccc(-n2c3c(cc(C(=O)Nc4ccc(C)cc4C)c2=O)C(=O)CC(C)(C)C3)cc1 1122222 ZGUPVGHGFPLIQS-UHFFFAOYSA-N 428.532 5.170 0 50 IKAA CC1=CC[C@@H]2C(=O)N(c3ccc(C(=O)Nc4cccc(Cl)c4Cl)cc3)C(=O)[C@@H]2C1 1182684 MABFDTJNUOTLLK-JKSUJKDBSA-N 429.303 5.091 0 50 IKAA O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1cccc(C(F)(F)F)c1 1739804 NOGFQVQAZSCOFZ-UHFFFAOYSA-N 447.023 6.270 0 50 IKAA O=C(Nc1ccc2oc(-c3ccc(F)cc3)nc2c1)c1cc(Br)ccc1Cl 2062387 XSMQVXFALUENAH-UHFFFAOYSA-N 445.675 6.302 0 50 IKAA Cc1ccc2nc(-c3ccc(Cl)cc3)cc(C(=O)O[C@H](C)C(=O)c3ccccc3)c2c1 2079439 FVPRIMZNGXVKDC-QGZVFWFLSA-N 429.903 6.292 0 50 IKAA Cc1ccc(NC(=O)Nc2nnc(CSCCOc3ccc(Cl)cc3)s2)cc1C 2828156 CVVRURZMGVXZAP-UHFFFAOYSA-N 449.001 5.765 0 50 IKAA O=S(=O)(N[C@@H](c1c[nH]c2ccccc12)C(Cl)(Cl)Cl)c1ccc(Cl)cc1 2873401 LWLBHBWAWPNZFD-HNNXBMFYSA-N 438.163 5.211 0 50 IKAA O=C(NCCSCc1ccc(Cl)cc1)c1ccc(CSc2ccccc2)cc1 2978940 ZTXHMMZIUPXVTH-UHFFFAOYSA-N 428.022 6.296 0 50 IKAA Cc1ccc(OCC(=O)Nc2ccc3oc(-c4ccc(Cl)cc4Cl)nc3c2)cc1 2998808 AHELLKFFFBLQCK-UHFFFAOYSA-N 427.287 6.128 0 50 IKAA O=C(Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1)c1ccc(Br)cc1 3129764 MTYCUWWJANRYSZ-UHFFFAOYSA-N 435.346 6.492 0 50 IKAA CCCOC(=O)c1c(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)sc(C)c1-c1ccc(F)cc1 8455776 SFMXPEBFSFQEGH-IRXDYDNUSA-N 447.528 5.259 0 50 IKAA COc1ccc(NC(=O)CC[C@H]2CCCN(Cc3ccccc3OC(F)F)C2)c(C)c1 11944312 RRLKYHCKDSUQNS-GOSISDBHSA-N 432.511 5.236 0 50 IKAA Cc1cc(C)n(Cc2cccc(NC(=O)c3cc4c(C)nn(-c5ccccc5)c4s3)c2)n1 20616117 QGGIURPACRGORF-UHFFFAOYSA-N 441.560 5.509 0 50 IKAA CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)c2ccccc2NC(=O)c2ccc(Cl)cc2Cl)C1 101339708 SGHSSVQTCJZYGH-UPCLLVRISA-N 445.390 6.287 0 50 IKAA COc1ccccc1-c1csc([C@@H]2CCCN(C(=O)Cc3cccc(Cl)c3)C2)n1 225565514 HLPLTTNSFDMSSW-QGZVFWFLSA-N 426.969 5.421 0 50 IKAA COc1ccc(C2=NN3[C@H](c4cccc(Br)c4)Oc4ccccc4[C@H]3C2)cc1 245245635 FJLCOAMSRPOSOM-GGAORHGYSA-N 435.321 5.700 0 50 IKAA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=C[C@H](O)[C@@]4(O)C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C 257355439 ARXHRTZAVQOQEU-GPSWSELKSA-N 430.673 5.496 0 50 IKAA Cc1ccc(NC(=O)N[C@@H](c2ccc(Cl)cc2)c2cccc(-c3ccccc3)c2)cc1 1875318877 XYNMAHSHELSWKA-SANMLTNESA-N 426.947 7.227 0 50 IKAA Cc1ccc(O[C@@H](C)C(=O)Nc2ccccc2NC(=O)[C@H](C)Oc2ccc(C)cc2)cc1 683008 ZTXDZHKTBXLEGY-PMACEKPBSA-N 432.520 5.115 0 50 IKAA Cc1ccc(N(CCCCN2C(=O)c3ccccc3C2=O)C(=O)c2cccc(C)c2)cc1 2022835 RQBAALGQMLXWIZ-UHFFFAOYSA-N 426.516 5.027 0 50 IKAA CCCCSc1nnc2c(n1)O[C@H](c1cccc(Br)c1)Nc1ccccc1-2 2056758 YRIDBGQOEVFWGX-GOSISDBHSA-N 443.370 5.696 0 50 IKAA CCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccccc4C)ccc3Cl)nc2c1 2122152 MPUILLRXTNPOSY-UHFFFAOYSA-N 449.963 6.146 0 50 IKAA O=C(O)C[C@@H](Cc1cccc(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 2385787 MAKZBMVPIFVGPV-GOSISDBHSA-N 435.907 5.265 0 50 IKAA CCCCOc1ccc(C(=O)OCc2ccc(S(=O)(=O)Cc3ccccc3)cc2)cc1 2862870 LBAYXQWOBKQGGY-UHFFFAOYSA-N 438.545 5.196 0 50 IKAA CCSc1nnc2c(n1)O[C@H](c1ccc(-c3ccc(Cl)cc3)o1)Nc1ccccc1-2 2906098 IXAVUQGGHKZXEC-HXUWFJFHSA-N 436.924 6.067 0 50 IKAA Cc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(Cl)ccc4o3)ccc2C)cc1C 2979810 HLXJFEXINWDEIW-UHFFFAOYSA-N 449.963 6.200 0 50 IKAA CC(=O)c1ccc(NC(=O)c2cc3nc(-c4ccc(C)cc4)cc(C(F)(F)F)n3n2)cc1 3629480 HAEVHRKQWADOPZ-UHFFFAOYSA-N 438.409 5.178 0 50 IKAA CCCCOc1ccc(C(=O)N/C(=C/C=C/c2ccccc2)C(=O)NCc2ccco2)cc1 8722296 MZERCHKONLNTBP-HSULHUOFSA-N 444.531 5.102 0 50 IKAA O=C(c1cc(COc2ccc(F)cc2Cl)on1)N1CCCC[C@H]1CCc1ccccn1 11665216 RROWMKVSCUOMLC-SFHVURJKSA-N 443.906 5.069 0 50 IKAA O=C(NCC1(c2ccccc2)CCCC1)[C@@H]1CC12CCN(Cc1ccc(F)c(F)c1)CC2 11909291 WBYNGHZRHXTMBN-QFIPXVFZSA-N 438.562 5.195 0 50 IKAA CCOc1ccc(CN2CC[C@H]3[C@H](CCC(=O)N3Cc3ccc(C(F)(F)F)cc3)C2)cc1 12283691 FPNOSPYCSPYEES-OFNKIYASSA-N 446.513 5.117 0 50 IKAA COc1ccc(OC[C@@H]2CCCN(Cc3nc(-c4cccc(F)c4F)oc3C)C2)cc1 12751188 LJFBQFQMRVVHJH-QGZVFWFLSA-N 428.479 5.228 0 50 IKAA COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2c2ccc(Cl)cc2)c(OC)c1 13424540 WPSNEJYWTGDACP-QFIPXVFZSA-N 427.331 6.366 0 50 IKAA COc1ccccc1-n1ccnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 16974333 PPMOPJHUMNLDNH-UHFFFAOYSA-N 441.862 5.284 0 50 IKAA Cc1ccc(NC(=O)Nc2nnc(COc3ccc(Br)cc3)s2)cc1C 17180795 PMAAFARWZFDLTM-UHFFFAOYSA-N 433.331 5.140 0 50 IKAA Clc1cccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4cccs4)=NN32)c1 19893584 CEPQOTUQUFOCSG-PXNSSMCTSA-N 435.763 6.951 0 50 IKAA Fc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2cccs2)cc1 25572843 JTIQCFQQNRVMPY-YLJYHZDGSA-N 429.314 5.892 0 50 IKAA c1cc[n+]([B-]23C[C@@H]4CC(C[C@H](C4)C2)[C@@H]3C[C@H]2C3C[C@@H]4C[C@H](C3)C[B-]2([n+]2ccccc2)C4)cc1 252445444 FMAZMSKWQWTKNA-AOXYUJHESA-N 438.277 5.799 0 50 IKAA COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3C(=O)C[C@@]12C 254714898 YWMXOBLUILSCFX-RKTJMBAGSA-N 446.628 5.345 0 50 IKAA CCCCc1oc2ccccc2c1C(=O)NCCCOC1CCN(Cc2ccccc2)CC1 2325863062 TZLYOYSAZWEPAT-UHFFFAOYSA-N 448.607 5.577 0 50 IKAA NC(=O)c1ccccc1NC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 1008341 LADUQDRMGFSQSW-UHFFFAOYSA-N 444.494 5.315 0 50 IKAA CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1-c1ccc(Cl)cc1 1122463 ZOUPALAXPQZECC-UHFFFAOYSA-N 441.771 5.656 0 50 IKAA Cc1ccccc1CN1C(=O)[C@](O)(CC(=O)c2ccc(-c3ccccc3)cc2)c2ccccc21 1179554 RSWOEEIZPDQZKB-PMERELPUSA-N 447.534 5.669 0 50 IKAA Cc1ccc(NC(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)c(C)c1 2737686 DWKMQPFIFYRHRX-UHFFFAOYSA-N 431.333 6.533 0 50 IKAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1cccc(-c2nc3ccccc3o2)c1 2846352 LRIBECICYPOLRV-CYBMUJFWSA-N 427.287 6.208 0 50 IKAA C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1sc2c(c1C(N)=O)CC[C@H](C(C)(C)C)C2 2984859 VPUZLNMNCRQKJC-OLZOCXBDSA-N 434.989 5.057 0 50 IKAA COc1ccc(N2C(=O)c3ccc(C(=O)O[C@@H]4C[C@@H](C)CC[C@@H]4C(C)C)cc3C2=O)cc1 4109323 PMZPXWIWNLLLIZ-LERMDLETSA-N 435.520 5.113 0 50 IKAA biogenic Brc1ccc(-c2cs/c(=N\C3=NCCCS3)n2-c2ccccc2)cc1 4528491 KKYVJKCMXPMFNQ-QOCHGBHMSA-N 430.396 5.362 0 50 IKAA O=C(O)C[C@@H](NC(=O)c1cc(-c2ccc(-c3ccncc3)cc2)cs1)c1ccccc1 6744035 VMTJQZUZINLEKC-JOCHJYFZSA-N 428.513 5.423 0 50 IKAA in-vivo c1cnc(-n2cccc2CN2CC[C@@H](c3ccc4c(c3)OCO4)Sc3ccccc32)nc1 12161832 VQKIXYMWRIRNOR-QHCPKHFHSA-N 442.544 5.240 0 50 IKAA O=C1CC[C@](CCC(=O)N2CCC[C@@H]2c2ccc(F)cc2)(Cc2cccc3ccccc23)N1 12196371 GHFAJNITURECPT-NAKRPHOHSA-N 444.550 5.314 0 50 IKAA CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)c2ccnc3ccc(C)cc23)CC1 15076089 PICLGZXIKUUXGL-UHFFFAOYSA-N 444.575 5.352 0 50 IKAA Cc1ccccc1-c1nc(CSc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cs1 17094583 MSTCBZGSSLLZRS-UHFFFAOYSA-N 425.604 5.588 0 50 IKAA CCOC(=O)c1cc(C(=O)c2ccc(C(F)(F)F)cc2)n2cnc(-c3ccco3)cc12 19833965 VZDUZDPSOMXBOX-UHFFFAOYSA-N 428.366 5.021 0 50 IKAA COc1ccc(-c2csc(N3N=C(c4cccs4)C[C@H]3c3ccc(OC)cc3)n2)cc1 28065000 GBFPHMNTXVUHDI-QFIPXVFZSA-N 447.585 6.245 0 50 IKAA Cc1ccccc1[C@H]1CN(C(=O)c2csc(-c3cccc(C(F)(F)F)c3)n2)CCO1 170639084 GESSGUVGOYOHPM-LJQANCHMSA-N 432.467 5.351 0 50 IKAA Cc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(OCc3ccccc3)cc2)cc1 245238313 JRJBBXRIKUPJJC-JDXGNMNLSA-N 446.550 6.816 0 50 IKAA CC1(C)[C@H]2CC[C@@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@@]14C=C[C@H]3[C@H]3C=C(CCCCCCCC1)[C@@H]34)C2 257356068 FNEGQNZTRFTIII-DNNHFYBWSA-N 449.639 5.325 0 50 IKAA CCOc1ccc(NC(=O)c2sc3nc4c(c(-c5ccco5)c3c2N)CCCC4)cc1 715951 PYUVFXANNQOGHO-UHFFFAOYSA-N 433.533 5.668 0 50 IKAA CCOc1cccc(-c2cc(C(=O)Nc3ccc(N(C)C(C)=O)cc3)c3ccccc3n2)c1 999838 QNTYBPFOCCOVDI-UHFFFAOYSA-N 439.515 5.536 0 50 IKAA Cc1c2occ(-c3ccc(-c4ccccc4)cc3)c2cc2c(-c3ccccc3)cc(=O)oc12 2126316 MFZBIZIKRDFKKD-UHFFFAOYSA-N 428.487 7.849 0 50 IKAA biogenic CC(C)(C)c1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccc(Br)cc2)cc1 2189196 CCQLUBJESLFFRW-QFIPXVFZSA-N 435.365 6.518 0 50 IKAA CCc1ccccc1NC(=O)c1cc(-c2cccc(Br)c2)nc2ccccc12 2737567 CTVAFCGCWWORIP-UHFFFAOYSA-N 431.333 6.479 0 50 IKAA Cc1cc(C(F)F)nc2sc3c(=O)n(-c4cc(C(F)(F)F)ccc4Cl)cnc3c12 8450899 ZPJGJFHCJWXWHC-UHFFFAOYSA-N 445.800 5.914 0 50 IKAA Cc1ccc([C@@H](C)CCN2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)o1 11840997 JZSGIQZGRJVATD-NRFANRHFSA-N 448.611 5.577 0 50 IKAA CC[C@@H]1CCc2c(sc(NC(=O)CCCC(=O)O)c2C(=O)Nc2ccccc2C)C1 17096018 NVCMAEUKDKPXGY-OAHLLOKOSA-N 428.554 5.017 0 50 IKAA Cc1[nH]c(-c2ccccc2)nc1C(=O)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccccn1 19223451 HMLNXOLTAPMLNK-VWLOTQADSA-N 433.515 5.049 0 50 IKAA COC(=O)c1c(NC(=S)N2CCC(Cc3ccccc3)CC2)sc2c1CC[C@@H](C)C2 19637087 UXAUBANSCOJNNG-MRXNPFEDSA-N 442.650 5.311 0 50 IKAA Cc1ncc(-c2ccc(F)cc2)c([C@@H]2CCCN(C(=O)COc3ccccc3Cl)C2)n1 23580660 PYXQWMWDKUSVBH-GOSISDBHSA-N 439.918 5.030 0 50 IKAA CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccccc2)N3)C1 100920011 ZMZPAUDBSYMXPM-QNTYUMOHSA-N 446.517 5.584 0 50 IKAA CCCC[Sn](CCCC)(CCCC)c1[nH]ncc1C(F)(F)F 169905273 ZIDKUDVVIPYIIF-UHFFFAOYSA-N 425.127 5.485 0 50 IKAA COc1ccc([C@@H]2CC(=O)Nc3cccc4c3c2cn4Cc2cccc(F)c2)cc1OC 263586971 AKVJMSDUBHWHQG-IBGZPJMESA-N 430.479 5.320 0 50 IKAA C[C@H]1C[C@H](CNC(=O)NCCc2ccc(C3CCCCC3)cc2)CN1Cc1ccccc1 1875351576 AXYOLJRQTRDHFG-WIOPSUGQSA-N 433.640 5.487 0 50 IKAA O=C(c1ccc(-c2ccc(Cl)s2)cn1)N1CCC(Oc2ccc(Cl)cc2)CC1 2325822945 XUOQVKFHAHYAMC-UHFFFAOYSA-N 433.360 5.801 0 50 IKAA O=C(Nc1ccc2cn(CCCC(F)(F)F)nc2c1)[C@@H](c1ccccc1)N1CCCC1 2325827537 JBEGMFFMFIXDOZ-OAQYLSRUSA-N 430.474 5.154 0 50 IKAA Cc1cc(NC(=O)C(c2ccccc2)c2ccccc2)ccc1NC(=O)c1cccs1 921686 QICLSJDSZSDBLR-UHFFFAOYSA-N 426.541 6.079 0 50 IKAA O=C(Nc1ccc(OC[C@@H](O)Cn2c3ccccc3c3ccccc32)cc1)c1ccccc1 1156473 NHTQVZZHFRDAPM-QFIPXVFZSA-N 436.511 5.487 0 50 IKAA COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccccc4)ccc3o2)cc1Cl 1185918 OWMOOGWCMYBEOI-UHFFFAOYSA-N 437.908 5.284 0 50 IKAA CN1c2ccccc2C(C)(C)[C@@]12C=Nc1c(cc(N3CCc4ccccc43)c3ccccc13)O2 2023435 PITZBBWQUBGWTD-PMERELPUSA-N 445.566 6.753 0 50 IKAA O=C(Oc1ccc(C(=O)c2ccccc2)cc1)c1ccc(-c2nnc(-c3ccccc3)o2)cc1 2078780 VLSSOBSWTIJGMA-UHFFFAOYSA-N 446.462 5.854 0 50 IKAA Cc1c(C(=O)NC(=S)Nc2nc(-c3ccc(Cl)cc3)cs2)oc2ccccc12 2817877 GGLXDIDOKGJLPI-UHFFFAOYSA-N 427.938 5.645 0 50 IKAA CCc1ccc([C@H](C)NCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)cc1 8454420 FAQDEOCBZPQXSL-AWEZNQCLSA-N 444.398 5.424 0 50 IKAA Cc1ccc(CNC(=O)c2ccc(N3CCCC3)c(NC(=O)Nc3ccc(C)cc3)c2)cc1 8609083 SYQRWLSYPXNITG-UHFFFAOYSA-N 442.563 5.478 0 50 IKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2ccccc2)cc1 9130308 AZTUEGNRIIFWSD-JTHBVZDNSA-N 425.315 6.244 0 50 IKAA OC1(Cc2cc(-c3ccccc3)no2)CCN(CC(c2ccccc2)c2ccccc2)CC1 11817852 ODWRKDOGRYXMDF-UHFFFAOYSA-N 438.571 5.543 0 50 IKAA Cc1nc([C@H](C)N(C)C(=O)c2cc(COc3ccc4sc(C)nc4c3)on2)c(C)s1 12058133 BZIOYTGQYVMULO-NSHDSACASA-N 442.566 5.078 0 50 IKAA Cc1nc(C)c(CN2CCC(C(=O)Nc3cccc(-c4cccc(Cl)c4)c3)CC2)nc1C 12074202 ZDYJJMXGLWRTOA-UHFFFAOYSA-N 448.998 5.573 0 50 IKAA O=C(Nc1ccccc1)[C@H]1CC12CCN(C(=O)c1cccc(-c3ccccc3F)c1)CC2 12329989 YNCWGJNMENRFKL-HSZRJFAPSA-N 428.507 5.374 0 50 IKAA Cc1ccc(C(=O)Cn2c(Br)nc(-c3ccccc3)c2-c2ccccc2)cc1 12447594 DQMPGSANSJAVEY-UHFFFAOYSA-N 431.333 6.171 0 50 IKAA Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4ccc(Cl)cc4)cc3)nn2)c(C)c1C 13009765 VDTDGBAWFSYQDT-UHFFFAOYSA-N 432.915 5.237 0 50 IKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2cccs2)cc1 25576554 ZJYRRBQMBRDXAG-GHTZIAJQSA-N 431.344 6.306 0 50 IKAA CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CC2CCCCC2)cc1 40893720 WRVZBXHTUOPQJS-UHFFFAOYSA-N 447.623 6.088 0 50 IKAA in-vitro CO[C@@H]1CC[C@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H]3CC[C@@]23CN(C)C2(CCN(C)CC2)O3)C1 1772492806 YKZPJVAZIXEHHB-XHKOVKAXSA-N 442.688 5.087 0 50 IKAA Cc1cc(OS(=O)(=O)c2cc(Cl)c(Cl)cc2Br)ccc1Cl 1875318918 ZPZNYCBWJHPLIS-UHFFFAOYSA-N 430.534 5.485 0 50 IKAA Cc1cc(=N[C@H](CNC(=O)[C@@H]2CC[C@@H]3CCCC[C@H]3C2)[C@H](C)C(C)C)[nH]c(C2CCC2)n1 1875336718 LREXVTIQIHROQW-WPMOPGCQSA-N 440.676 5.270 0 50 IKAA COc1cccc(C(=O)c2sc3nc(-c4cccs4)cc(C(F)(F)F)c3c2N)c1 672643 FYMKUUXCWANUTI-UHFFFAOYSA-N 434.464 5.865 0 50 IKAA COC(=O)C1=CN([C@H](C)c2ccccc2)C=C(C(=O)OC)C1c1ccc(Cl)c(Cl)c1 968759 KMEGCWHLXQRZEU-CQSZACIVSA-N 446.330 5.268 0 50 IKAA Cc1cc(C)c2oc(-c3ccc(C)c(NC(=S)NC(=O)c4cccc(F)c4)c3)nc2c1 1413906 OOAIVIWQSKJMJL-UHFFFAOYSA-N 433.508 5.686 0 50 IKAA COc1ccccc1C(=O)Nc1c(C(=O)N(C)c2ccccc2)sc2nc(C)cc(C)c12 1428530 UENQUSYXHYLLGP-UHFFFAOYSA-N 445.544 5.451 0 50 IKAA CN1C(=O)[C@H](Cc2ccc3ccccc3c2)N=C(c2ccc(O)cc2)c2cc(Cl)ccc21 3989689 HIJCSNHREFFOML-DEOSSOPVSA-N 440.930 5.624 0 50 IKAA Cc1ccc([C@H](CC(=O)c2cccc(Br)c2)[C@@H]2CCCCCCC2=O)cc1 4531623 JCWYRGIMQCPZNY-VXKWHMMOSA-N 427.382 6.654 0 50 IKAA CC1(C)C[C@@H]([C@@H](CCN(Cc2ccccc2)C(=O)c2ccco2)c2ccc(F)cc2)CCO1 8687482 ZPUAFDXIOKZSHO-ZCYQVOJMSA-N 449.566 6.440 0 50 IKAA O=C(CCCc1ccccc1)Nc1ccnn1C1CCN(Cc2cc3ccccc3o2)CC1 11873765 LXKVUDILTUMATL-UHFFFAOYSA-N 442.563 5.428 0 50 IKAA CC(=O)c1cccc(CN2CCC(C(=O)Nc3cccc(-c4cccc(F)c4)c3)CC2)c1 12594667 ULSIXNGKDPRKTD-UHFFFAOYSA-N 430.523 5.546 0 50 IKAA CCOC(=O)CCCCCc1ccc(Cc2ccc(C(=O)CCCC(=O)OC)cc2)cc1 19926188 KGIPFJONRHRFSW-UHFFFAOYSA-N 438.564 5.469 0 50 IKAA CCCCC[C@H]1CC[C@H](c2ccc(-c3ccc([C@H]4CC[C@@H](CCC)CC4)cc3)c(F)c2)CC1 1857777608 SYCNHFWYTQQMNG-HSEJSWIWSA-N 448.710 10.421 0 50 IKAA C[C@]1(Cc2ccccc2C(F)(F)F)CCCN1C(=O)Nc1ccc(Cl)cc1Cl 1875305833 JOWOMHBZJLZACW-LJQANCHMSA-N 431.285 6.641 0 50 IKAA CSc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2cccs2)N2NC=NC2=N3)cc1 632221 TYVUEUZZWYGLLQ-FGZHOGPDSA-N 430.558 5.274 0 50 IKAA CC[C@H](C)c1ccc(NC(=S)Nc2nn(Cc3ccccc3Cl)cc2Cl)cc1 2855692 UZZLQNPKNQBOQS-AWEZNQCLSA-N 433.408 6.561 0 50 IKAA CC(C)N(Cc1nc(-c2ccccc2Cl)no1)C(=O)c1ccccc1-c1ccccc1 2877044 AYINIDMYOHJILI-UHFFFAOYSA-N 431.923 6.108 0 50 IKAA O=C(NC(=S)Nc1cc(-c2nc3ccccc3o2)ccc1Cl)c1ccc(F)cc1 2978922 BDJJKVDBXWWDIA-UHFFFAOYSA-N 425.872 5.414 0 50 IKAA O=C(CCCc1ccccc1)Nc1ccnn1C1CCN([C@H]2CCc3ccccc3C2)CC1 12073527 WEUMXDIIBFODCP-SANMLTNESA-N 442.607 5.039 0 50 IKAA CCOc1cc(-c2csc3ccccc23)cc2c1OCCN(C(=O)Cc1ccccc1)C2 12455959 JCBDJQAYSUWMGE-UHFFFAOYSA-N 443.568 5.931 0 50 IKAA Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4ccc([C@@H](C)O)cc4)cc3N2)cc1 13387906 GICSYISSFVMOKN-WNYOCNMUSA-N 444.457 5.157 0 50 IKAA CC[C@@H](NC1CCN(c2ccc(CC(=O)NCc3ccccc3)cc2)CC1)c1cccs1 14972693 GKWDSRIFQAOZKR-RUZDIDTESA-N 447.648 5.317 0 50 IKAA O=C(NC[C@H]1CCCN(C2C3CC4CC(C3)CC2C4)C1)C1(c2ccc(Cl)cc2)CC1 15063724 HKMUWVDXRLVARO-LEBZOEITSA-N 427.032 5.025 0 50 IKAA Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(Cl)c(Cl)c3)cc2)cc1 16310523 TWFJCFIIJRGYHQ-UHFFFAOYSA-N 435.332 5.355 0 50 IKAA CC1=C(C)C[C@@H](C(=O)Nc2sc(C(C)C)cc2C(=O)Nc2ccccc2)[C@H](C(=O)O)C1 19632107 CMJYPFIVKMPALK-QZTJIDSGSA-N 440.565 5.510 0 50 IKAA CC(C)[C@@H](C(=O)O)N(Cc1ccccc1)C(=O)OCC1c2ccccc2-c2ccccc21 306601859 KNHSCUQJFCGJNS-VWLOTQADSA-N 429.516 5.547 0 50 IKAA COc1cccc([C@@H](C)c2noc(Cc3c(C)[nH]c4ccc(Br)cc34)n2)c1 1775986994 NMCJDIQSTYQDGF-GFCCVEGCSA-N 426.314 5.373 0 50 IKAA Clc1ccc(OCc2noc(CCCc3nc(-c4ccc(Cl)cc4)no3)n2)cc1 1875353344 POPRRMHJRQLCOK-UHFFFAOYSA-N 431.279 5.181 0 50 IKAA Cc1cc(NC(=O)C(C)(C)C)sc1C(=O)N1CCC(Oc2ccc(Cl)cc2)CC1 2325822544 AWQQMZNGLRINQO-UHFFFAOYSA-N 434.989 5.378 0 50 IKAA COc1cc(OC)c(NC(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)cc1Cl 1068330 GBBKGIBGZOGXNU-UHFFFAOYSA-N 432.907 6.133 0 50 IKAA COc1ccc(NC(=O)c2ccccc2OCC(=O)c2ccc3c(c2)CCCC3)c(C)c1 1106044 DHQBSXQQXVOQNQ-UHFFFAOYSA-N 429.516 5.396 0 50 IKAA COc1cccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C)cc(C)c4o3)ccc2C)c1 1174325 KEXNNLACFROEOK-UHFFFAOYSA-N 445.544 5.555 0 50 IKAA CCC[C@H]1CCc2c(sc(NC(=O)c3sc4cc(C)ccc4c3Cl)c2C(N)=O)C1 1200773 DAKACOSHNIEOAY-LBPRGKRZSA-N 447.025 6.181 0 50 IKAA CCc1ccc(OCCOCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)cc1 1899978 YQXFPPTWOAWGMF-UHFFFAOYSA-N 448.950 5.375 0 50 IKAA CC(C)(C)c1ccc(C(=O)N[C@H](Nc2ccccc2Cl)C(Cl)(Cl)Cl)cc1 2054645 XIQAHADIJPSVQW-KRWDZBQOSA-N 434.194 6.176 0 50 IKAA O=C(c1cc(-c2ccc(Br)cc2)nc2ccccc12)N1CCCc2ccccc21 2081571 UNCGBDXKVNIJIP-UHFFFAOYSA-N 443.344 6.257 0 50 IKAA COc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)ccc1OCc1cccc(F)c1 2333516 MUVYTCGMICCBLY-HMAPJEAMSA-N 435.476 5.654 0 50 IKAA O=C(CSc1nnc(SCc2cccc3ccccc23)s1)c1ccc(F)cc1 2377096 KAJMGIYLLXLNLZ-UHFFFAOYSA-N 426.563 6.098 0 50 IKAA CCCOC(=O)c1c(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)sc(C)c1-c1ccc(F)cc1 2764811 FJZXXBLABJKWAW-IAGOWNOFSA-N 445.512 5.035 0 50 IKAA COc1cccc(C(=O)Nc2ccccc2C(=O)O[C@@H](C)C(=O)c2cccc(Cl)c2)c1 2817273 BSGRYGKGTTWVNW-HNNXBMFYSA-N 437.879 5.029 0 50 IKAA COc1c(F)c(F)c(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)c(F)c1F 2886607 CKTLEWZNETWEBZ-UHFFFAOYSA-N 437.776 5.388 0 50 IKAA Cc1cc2c(cc1C)N(C(=O)CSc1ncn[nH]1)C(C)(C)c1ssc(=S)c1-2 3770969 WLYXCVOMWKGGFI-UHFFFAOYSA-N 434.637 5.315 0 50 IKAA Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CN1CCC(C(=O)N2CCCC2)CC1 12002972 OOPIVOCJBAUSCH-UHFFFAOYSA-N 429.564 5.151 0 50 IKAA COCCCN(Cc1cc2ccc(SC)cc2nc1-c1cccc(C)c1)C(=O)C(C)C 12152320 SEVQJTIWJWVWBK-UHFFFAOYSA-N 436.621 5.953 0 50 IKAA Cc1ccc2cccc(OCCCCOc3ccccc3I)c2n1 16247598 RWWKATKHJGGLRP-UHFFFAOYSA-N 433.289 5.386 0 50 IKAA CCOc1ccc(CN2CCOc3c(O)cc(-c4nc5ccccc5s4)cc3C2)cc1 55225300 IJHYLJKOEAZRSC-UHFFFAOYSA-N 432.545 5.462 0 50 IKAA Fc1ccc(C[Si](Cc2ccc(F)cc2)(Cc2ccc(F)cc2)c2ccccc2)cc1 169818038 XVDSUAOZHIEKKH-UHFFFAOYSA-N 432.561 6.105 0 50 IKAA O[C@@H](CCc1cccc(NCc2ccc(-n3cnc4ccccc43)cc2)c1)c1ccccc1 1875268867 VBRQCGXWMNYZPC-LJAQVGFWSA-N 433.555 6.304 0 50 IKAA Cc1nc(C)c(-c2ccnc(N(C)C(=O)c3cccc(-c4c(F)cccc4F)c3)n2)s1 1875279577 ZJYGOEISEKZKAG-UHFFFAOYSA-N 436.487 5.439 0 50 IKAA Cc1cc(Cl)cc(-c2cnn(-c3cccc(C(F)(F)F)c3)c2)c1OC1CCNCC1 1875330193 RSABURPMCYHSCL-UHFFFAOYSA-N 435.877 5.651 0 50 IKAA Cc1cc2nnc(SCC(=O)c3cc(C)n(Cc4ccccc4)c3C)n2c2ccccc12 632190 JHIZFLRWCDXJPS-UHFFFAOYSA-N 440.572 5.633 0 50 IKAA COc1c(Cl)cc(C(=O)Nc2cc3nn(-c4ccccc4)nc3cc2C)cc1Cl 722916 SSHJVJOIAHNNRF-UHFFFAOYSA-N 427.291 5.297 0 50 IKAA O=C(NC(=S)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1)c1ccc(F)cc1 980431 KIEOZVLURDDZNS-UHFFFAOYSA-N 425.872 5.414 0 50 IKAA O=C(c1cnn2c1N[C@H](c1ccccc1)C[C@H]2C(F)(F)F)N1CCCc2ccccc21 1061786 JBCLIPOWANGODI-ICSRJNTNSA-N 426.442 5.136 0 50 IKAA CC(=O)Nc1ccccc1-c1nc2ccccc2nc1OCc1ccc(Br)cc1 1115047 ZBCIYGWVLGZWIS-UHFFFAOYSA-N 448.320 5.597 0 50 IKAA CC(C)(CNC(=O)c1ccc(Cl)c(Cl)c1)CNC(=O)c1ccc(Cl)c(Cl)c1 2086517 PGAYYGCTQOSCLL-UHFFFAOYSA-N 448.177 5.486 0 50 IKAA O=C(Nc1ccccc1Cl)c1cccc(NC(=O)C(c2ccccc2)c2ccccc2)c1 2096025 YRTZCRFGYWFVJU-UHFFFAOYSA-N 440.930 6.363 0 50 IKAA COc1ccccc1OCc1ccc(-c2nc3c4c5c(sc4ncn3n2)C[C@@H](C)CC5)o1 2790901 WZTOOTDCODBQTR-AWEZNQCLSA-N 446.532 5.311 0 50 IKAA Cc1cc(C)c(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c(C)c1 2838331 QQPRJPMSIPZWSF-UHFFFAOYSA-N 442.968 5.099 0 50 IKAA O=C(N[C@@H](Cc1ccc2ccccc2c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 4218138 JYUTZJVERLGMQZ-SANMLTNESA-N 437.495 5.374 0 50 IKAA biogenic,in-vitro CC(C)CN(CC(C)C)C(=O)[C@H]1CCCC[C@H]1C(=O)N(C1CCCCC1)C1CCCCC1 4521644 QGKITQHJONXIQV-IZZNHLLZSA-N 446.720 6.427 0 50 IKAA COc1cccc(-c2nc(CN3CCc4c([nH]c5ccccc45)[C@@H]3C(C)C)c(C)o2)c1OC 12589059 SQAXSMYUDBJCCY-VWLOTQADSA-N 445.563 5.904 0 50 IKAA O=C(Nc1cccc(C(F)(F)F)c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 16246772 PYGXDHNUEDDHOA-UHFFFAOYSA-N 439.481 5.645 0 50 IKAA CCCc1sc(N(C(=O)c2ccc(F)cc2)c2ccc(OC)cc2)nc1-c1ccccc1 19143758 ABLGCDRMGUHWNS-UHFFFAOYSA-N 446.547 6.889 0 50 IKAA COc1cc(Br)cc2c1O[C@@H](c1cccc(F)c1)N1N=C(c3ccco3)C[C@@H]21 170618956 GAWJMJYFQHTHOO-UWJYYQICSA-N 443.272 5.432 0 50 IKAA FC(F)(F)c1ccc(-c2noc(-c3cc4n(n3)C[C@H](c3ccc(Cl)cc3)OC4)n2)cc1 263619692 ZZUFYBYOBIFEIS-GOSISDBHSA-N 446.816 5.544 0 50 IKAA C[C@H](Nc1ncc(Cl)c(Nc2ccc(F)cc2)n1)c1ncc(-c2ccc(F)cc2)o1 1875328887 QAVVSFTVOHRTCT-LBPRGKRZSA-N 427.842 5.980 0 50 IKAA COc1ccc(-c2cc(C(=O)Nc3cccc(Cl)c3C)c3ccccc3n2)cc1OC 995179 RXNCSGNDQSSCAZ-UHFFFAOYSA-N 432.907 6.133 0 50 IKAA O=C(CSc1nc2ccccc2c(=O)n1Cc1ccccc1)c1cc2ccccc2o1 1064191 QBOFZTLAIMECGO-UHFFFAOYSA-N 426.497 5.166 0 50 IKAA CCOc1cccc(C(=O)Nc2cc3nn(-c4ccc(OC)c(Cl)c4)nc3cc2C)c1 1138877 RKCCHGIGMSDWCL-UHFFFAOYSA-N 436.899 5.042 0 50 IKAA CCOc1cc(C(=O)Nc2cccc(NC(=O)c3ccccc3)c2)cc(OCC)c1OCC 1167274 IYZLTCYWFUFAAI-UHFFFAOYSA-N 448.519 5.387 0 50 IKAA CCOC(=O)c1sc(NC(=O)/C=C/c2ccc(C(C)C)cc2)c(C(=O)OCC)c1C 1776636 TXJJABLJVCWAQY-JLHYYAGUSA-N 429.538 5.185 0 50 IKAA C[C@@H]1CCc2cc(F)ccc2N1C(=O)c1cccc(COc2cc(Cl)ccc2Cl)c1 2089547 ITMLVIBKIZJZFY-OAHLLOKOSA-N 444.333 6.693 0 50 IKAA C[C@H](c1ccccc1)N(CC[C@H](c1ccccc1)[C@@H]1CCOC(C)(C)C1)C(=O)c1ccco1 2341445 XQPMDJXRXKQOOF-DNRSQYFGSA-N 445.603 6.862 0 50 IKAA COc1cc2c(cc1NC(=O)c1cnn3c(C(F)F)cc(C4CC4)nc13)oc1ccccc12 2779617 WLCUUHFXCWMMLP-UHFFFAOYSA-N 448.429 5.705 0 50 IKAA COC(=O)c1cc(C)sc1NC(=S)Nc1cnn(Cc2cccc3ccccc23)c1 2858406 QHYYQPFUWDNWKO-UHFFFAOYSA-N 436.562 5.050 0 50 IKAA CC(C)OP(=O)(OC(C)C)[C@H](Nc1ccc(Br)cc1)c1ccc(O)cc1 2873297 IOPRTOFCKDMDBF-IBGZPJMESA-N 442.290 6.309 0 50 IKAA O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1ccc(-c2nc3ccccc3o2)cc1 2935924 ROYVGKRBDHVYBK-UHFFFAOYSA-N 434.451 6.112 0 50 IKAA O=C1CC[C@@H]2CN(C3C4CC5CC(C4)CC3C5)CC[C@@H]2N1Cc1cccc(C(F)(F)F)c1 12040603 CRAMUWDDWICWMJ-BRHPHVEVSA-N 446.557 5.343 0 50 IKAA CCn1nc(C)c(CNCc2cn(-c3ccc(F)cc3)nc2-c2ccccc2Cl)c1C 12453787 HSOCHSKUGNIKAI-UHFFFAOYSA-N 437.950 5.455 0 50 IKAA COc1ccccc1OC1CCN(Cc2nc(C3(c4ccc(C)cc4)CCCC3)no2)CC1 12754328 TVYQJRXHUUKVKX-UHFFFAOYSA-N 447.579 5.290 0 50 IKAA CC(C)n1c(SCc2ccc(F)cc2Cl)nnc1-c1csc2c1CC[C@@H](C)C2 17099905 XDLUZACPQSPXGD-CYBMUJFWSA-N 436.021 6.797 0 50 IKAA COc1ccc(-c2nc(CN3CCC[C@@H](c4nc5ccccc5o4)C3)c(C)o2)c(OC)c1C 20351467 CUUYCJIZUVBXMH-GOSISDBHSA-N 447.535 5.496 0 50 IKAA Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CN1CCC(OCc2ccccn2)CC1 23338215 DPJPFBIYBQYBOJ-UHFFFAOYSA-N 439.559 5.893 0 50 IKAA Cc1ncc(CN2CCC(C(=O)Nc3cccc(-c4cccc(Cl)c4)c3)CC2)s1 67713626 XEDHSXUXODFOCR-UHFFFAOYSA-N 425.985 5.623 0 50 IKAA O=C(O)CC1(CNC(=O)C[C@H](c2ccc(F)cc2)c2ccc(Cl)cc2)CCCCC1 218214369 IJFNIQOVZGCKPR-NRFANRHFSA-N 431.935 5.543 0 50 IKAA CC(=O)OC1=CC2=CC[C@@H]3[C@H](CC[C@]4(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@H]34)[C@@]2(C)CC1 1772491735 DGCXQKBLGRZRTK-XXHYDFKDSA-N 426.685 8.085 0 50 IKAA CC(C)c1cnc(Cl)nc1N1C[C@@H]2[C@@H](CCC[C@H]2NC(=O)[C@@H]2C[C@@H](C)C[C@@H](C)C2)C1 1875338195 PNUCWJWJIOUNBA-DJERSHOGSA-N 433.040 5.047 0 50 IKAA CCC[C@H](N[C@H]1CCN(Cc2ccc(OC)cc2)C1=O)c1ccc(Oc2ccccc2)cc1 2325822243 LREAVCFDCKLAPY-SVBPBHIXSA-N 444.575 5.719 0 50 IKAA O=C(CSC1=NCCS1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 852675 BOWAPNJFFRIFOA-UHFFFAOYSA-N 426.510 5.671 0 50 IKAA biogenic COc1c(C(=O)Nc2nc3ccc(C)cc3s2)cc2ccccc2c1Br 1069374 OSGVLIYLGBWQCR-UHFFFAOYSA-N 427.323 5.781 0 50 IKAA Cc1ccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3Cl)o2)cc1C 1174347 XLKGZBSSFUEKJU-UHFFFAOYSA-N 438.336 5.303 0 50 IKAA CCC(=O)Nc1ccc2nc(SC[C@H](C)C(=O)Nc3c(C)cc(C)cc3C)sc2c1 2314513 GUHCZAGXYJTDKG-INIZCTEOSA-N 441.622 5.937 0 50 IKAA COc1cc(/C=C2/N=C(c3cccc(Cl)c3)OC2=O)ccc1OC(=O)c1ccccc1C 2819045 JQFSOEIXUYBXAG-UDWIEESQSA-N 447.874 5.221 0 50 IKAA O=C(C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1ccc(Cl)cc1Cl 2840557 BLAFZINNJKPJAS-CQSZACIVSA-N 435.254 5.454 0 50 IKAA C[C@@H](Oc1ccc(Cl)cc1Cl)c1nc(-c2ccc(NC(=O)c3ccco3)cc2)no1 2848404 JKFJOGRDVPVUMJ-GFCCVEGCSA-N 444.274 6.029 0 50 IKAA COc1ccccc1C(=O)CSc1nnc(-c2ccccc2Cl)n1-c1ccccc1 2865531 LBWWKJTZSWDRRP-UHFFFAOYSA-N 435.936 5.571 0 50 IKAA O=C(CSc1c2c(nc3cc(Cl)ccc13)CCCC2)NCc1ccccc1Cl 8599813 KHBFJFVZRCTMHJ-UHFFFAOYSA-N 431.388 5.829 0 50 IKAA CCC(=O)N(Cc1ccco1)Cc1cc2cccc(C)c2nc1-c1cc(OC)ccc1OC 12152259 QHURNIDZLBVQKO-UHFFFAOYSA-N 444.531 5.759 0 50 IKAA COc1cccc([C@H]2CCCCN2Cc2nc(-c3cc4c(cc3Cl)OCO4)oc2C)c1 12315505 HVTRCFBHQZGFCT-OAQYLSRUSA-N 440.927 5.768 0 50 IKAA COc1ccccc1[C@@H]1CCCN1Cc1nc(C(c2ccccc2)c2ccccc2)no1 14960593 ADOPHDXXLYVRLF-QHCPKHFHSA-N 425.532 5.596 0 50 IKAA CCc1c(C)sc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)c1C(=O)Nc1ccc(Cl)cc1 19645427 TTYJOLLCHZKEAH-SJORKVTESA-N 446.956 5.130 0 50 IKAA CCCO[C@H]1CCCN(C(=O)c2cc3c(C)nn(-c4ccccc4Cl)c3s2)CC1 225553390 QMNZFUWBRJFKRO-INIZCTEOSA-N 431.989 5.470 0 50 IKAA c1ccn2cc(CSc3ccc(-c4nc(-c5coc(C6CCC6)n5)no4)cc3)nc2c1 1875353010 UIJBYYXRBAPPJI-UHFFFAOYSA-N 429.505 5.599 0 50 IKAA CCOc1ccccc1NC(=O)c1cc(-c2ccc(OC)cc2OC)nc2ccccc12 657323 LVLOZZDTZUSSKP-UHFFFAOYSA-N 428.488 5.570 0 50 IKAA CCOc1cc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc(OCC)c1OCC 953725 RTHVCIJJDQNYLG-UHFFFAOYSA-N 435.520 5.714 0 50 IKAA CCOC(=O)c1c(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)sc(C(C)=O)c1C 1116107 DBVPMBWGLABZOQ-LLVKDONJSA-N 444.336 5.149 0 50 IKAA O=C(c1ccc(NC(=S)Nc2ccc(Br)cc2Cl)cc1)N1CCCC1 1119812 JINNOGJNNAOWMI-UHFFFAOYSA-N 438.778 5.147 0 50 IKAA CCOc1ccc(NC(=O)[C@@H](C)Sc2nnc(-c3ccccc3)n2-c2ccccc2)cc1 1143326 ONPVTPBFQOTJEL-GOSISDBHSA-N 444.560 5.452 0 50 IKAA O=C(COc1ccc2ccccc2c1)Nc1cccc(NC(=O)c2ccccc2Cl)c1 1164674 KCKUWGTUNUEHPO-UHFFFAOYSA-N 430.891 5.763 0 50 IKAA CC[C@@H](C)c1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccc(Br)cc2)cc1 2189191 QMNWOAUJCAPUMX-WAIKUNEKSA-N 435.365 6.734 0 50 IKAA C[C@H](Cc1ccccc1)NC(=O)C[C@@H](c1ccccc1)c1ccc(O)c(Cl)c1Cl 2234844 BEHZACCXCLMDHC-UZLBHIALSA-N 428.359 5.968 0 50 IKAA O=C(Nc1ccc(Cl)c(Cl)c1)c1ccccc1-c1nc(-c2ccccc2Cl)no1 2875581 OAHMMQGRPYZMHH-UHFFFAOYSA-N 444.705 6.616 0 50 IKAA CCc1cccc(C)c1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1 2880919 BJNWLEXPQKAUBF-UHFFFAOYSA-N 442.968 5.288 0 50 IKAA CCC(C)(C)C(=O)[C@@H]1[C@](C)(c2ccccc2)CC(c2ccccc2)=C[C@]1(O)C(C)(C)CC 4729220 JYXYBEIHSGHFQN-TZFWCWEWSA-N 432.648 7.220 0 50 IKAA O=c1oc2ccccc2cc1-c1cn2cc(Cc3cc(Cl)ccc3Cl)sc2n1 6143572 LSLPFQRHMCCPCM-UHFFFAOYSA-N 427.312 6.067 0 50 IKAA O=C(CC(c1ccccc1)c1ccccc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 9588904 BSKHTLYLRDKTCZ-UHFFFAOYSA-N 438.493 5.576 0 50 IKAA C[C@@H](CCN1CCC(n2nccc2NC(=O)c2ccccc2Cl)CC1)c1ccccc1 11947402 TXFJKTZILYPGMY-IBGZPJMESA-N 436.987 5.620 0 50 IKAA COc1cc(-c2nc3ccccc3s2)cc2c1OCCN(C(=O)Cc1ccc(F)cc1)C2 12193520 WHRDWMGMEXJLBI-UHFFFAOYSA-N 448.519 5.075 0 50 IKAA CCOc1cc(C(=O)Nc2ccc(Br)cc2Cl)cc(OCC)c1OCC 12411429 QBELKWBEYCCTFH-UHFFFAOYSA-N 442.737 5.551 0 50 IKAA COc1ccc(N[C@@H]2CCCN(C(=O)c3ccccc3-c3ccccc3F)C2)cc1OC 12448411 HIBIMOTXVNAYIC-LJQANCHMSA-N 434.511 5.227 0 50 IKAA COc1cc(/C=C/C(=O)Nc2cnn(Cc3ccc(Cl)cc3)c2)ccc1OC(C)C 20549985 SDBHZNXFGJYIBL-YRNVUSSQSA-N 425.916 5.033 0 50 IKAA CCc1ccc(-c2cc(C(F)(F)F)c3c(C4CC4)nn(-c4ccc(OC)cc4)c3n2)s1 20615454 RJWGXSZOVDEDBP-UHFFFAOYSA-N 443.494 6.616 0 50 IKAA Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CN1CCN(c2ccc(O)cc2)CC1 55073669 STCBKXNXPIOBHG-UHFFFAOYSA-N 425.532 5.345 0 50 IKAA Cc1nc(-c2ccccc2)sc1C(=O)N1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21 257198820 JBYMGGHUFOKKPL-WBADGQHESA-N 433.621 5.154 0 50 IKAA COc1ccc(C[C@H](C)N[C@@H](C)C23C[C@H]4C[C@@H](CC(c5ccc(Cl)cc5)(C4)C2)C3)cc1 824661998 XENRZBMXLXKKMQ-OYGWZVQESA-N 438.055 6.796 0 50 IKAA O=C(COc1ccccc1Cl)Nc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1 997266 OTNPPVGHQISWCV-UHFFFAOYSA-N 449.721 5.917 0 50 IKAA Cc1ccc(-n2c(SCC(=O)Nc3c(C)cccc3C)nc3ccccc3c2=O)cc1 1088874 BIOJWACKOBIXHZ-UHFFFAOYSA-N 429.545 5.042 0 50 IKAA O=C(Nc1ccc(Cc2ccncc2)cc1)c1ccc(-c2ccc(Br)cc2)o1 1207555 VDAOFIASFHFMTN-UHFFFAOYSA-N 433.305 5.947 0 50 IKAA C[C@H]1CCc2c(sc(NC(=O)c3ccccc3Cl)c2C(=O)N2CCCCCC2)C1 2190047 WMTMXMWCMHYIHP-HNNXBMFYSA-N 431.001 5.795 0 50 IKAA Cc1ccc(C(=O)COC(=O)c2cc(-c3ccc(C(C)C)cc3)nc3ccc(C)cc23)cc1 2577085 DISUACSUHKIZIM-UHFFFAOYSA-N 437.539 6.682 0 50 IKAA Cc1ccc(CSc2nc3ccccc3c(=O)n2CCCn2cc(Cl)c(C)n2)cc1 2741044 WHVUCLUDGUPVSU-UHFFFAOYSA-N 438.984 5.246 0 50 IKAA COc1ccc(C(=O)Nc2ccccc2)cc1NC(=O)C(c1ccccc1)c1ccccc1 2756613 KTOVCHWEBXCBRQ-UHFFFAOYSA-N 436.511 5.718 0 50 IKAA O=C(CSc1nccc(-c2ccc3ccccc3c2)n1)Nc1ccc(OC(F)F)cc1 2805437 SXAYEGOSAJKFNZ-UHFFFAOYSA-N 437.471 5.629 0 50 IKAA O=C(Nc1ccccc1Cl)c1ccccc1NC(=O)c1ccccc1-c1ccccc1 2838983 SGZNHYVTLYAHRJ-UHFFFAOYSA-N 426.903 6.512 0 50 IKAA CCOC(=O)c1ccc(NC(=O)CSc2nc(C)cc(-c3ccc(Cl)cc3)n2)cc1 2871278 FASARMIYIADHTC-UHFFFAOYSA-N 441.940 5.013 0 50 IKAA CCCCCOc1ccccc1NC(=O)O[C@H]1[C@H]2CC[C@@H]([C@@H]1CN(CC)CC)C(C)(C)C2 4578002 FFYFIZPYPAOCAI-UEOMBKFZSA-N 444.660 6.587 0 50 IKAA Cc1ccccc1-c1ccc(CN2CCOc3ccc([C@H](O)c4cccnc4)cc3C2)cc1 12152216 OJAQRYUDRSIYCQ-LJAQVGFWSA-N 436.555 5.533 0 50 IKAA O=C(CCc1ccccc1Cl)N1CCC[C@@H](c2[nH]ncc2-c2ccc(F)c(F)c2)C1 12167130 FOXZZGKWNHFGAS-QGZVFWFLSA-N 429.898 5.347 0 50 IKAA COc1cccc(-n2c(SCC(=O)c3ccc(Cl)cc3)nc3ccccc3c2=O)c1 12775080 AEYSYPMBPGBZMQ-UHFFFAOYSA-N 436.920 5.023 0 50 IKAA CCOc1ccc(N2C(=O)c3ccc(C(=O)O[C@@H]4C[C@H](C)CC[C@H]4C(C)C)cc3C2=O)cc1 239030913 COHHINVPZAHRJL-QATBIIFWSA-N 449.547 5.504 0 50 IKAA biogenic CCCCCCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C/C(=C\c1cnn(C)c1)[C@@H]2O 245253576 IBNFQZMCZXLXIE-ZRSHHOLQSA-N 448.651 6.290 0 50 IKAA Cc1cc(C(=O)N(C)[C@H](c2ccccc2)c2ccco2)nn1-c1cccc(C(F)(F)F)c1 2325895321 XUBYUYPKRKZJLR-JOCHJYFZSA-N 439.437 5.654 0 50 IKAA COc1ccc(CC(=O)Nc2sc3c(c2C(=O)Nc2ccccc2C)CCCC3)cc1 722360 MBLILKBSHFTUBI-UHFFFAOYSA-N 434.561 5.377 0 50 IKAA O=C1C(Cl)=C(Nc2cccc(C(F)(F)F)c2)C(=O)N1c1cccc(Cl)c1Cl 1158963 ZMWWEFGJKLKRIN-UHFFFAOYSA-N 435.616 5.448 0 50 IKAA Cc1c(OC(=O)CCC2CCCC2)ccc2c(=O)c(-c3nc4ccccc4s3)coc12 1779864 PCDBUTKIPQXLLZ-UHFFFAOYSA-N 433.529 6.254 0 50 IKAA biogenic CC(C)(C)c1cc(Sc2c(F)c(F)nc(N3CCCC3)c2F)cc(C(C)(C)C)c1O 2082745 DULNJEIFPAZNLV-UHFFFAOYSA-N 438.559 6.551 0 50 IKAA CCCCOc1cccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2Cl)c1 2145032 UXPOEGJRSPHZPT-UHFFFAOYSA-N 430.879 5.665 0 50 IKAA C[C@@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)Nc1ccc2c(c1)CCC2 2799039 XKKNWHASSLQADA-CQSZACIVSA-N 443.494 5.770 0 50 IKAA Cc1ccc(Cl)cc1NC(=O)CSc1nccc(-c2cccc(OC(F)F)c2)n1 2808860 MSQORKYTJHJDSW-UHFFFAOYSA-N 435.883 5.438 0 50 IKAA COc1ccc(CCCN2CCC(COC(c3ccccc3)c3ccccc3)CC2)cc1 3798289 WRTXEGOLODUQIE-UHFFFAOYSA-N 429.604 6.146 0 50 IKAA biogenic,in-vitro O=C(Nc1ccc(Br)cc1)/C(=C\c1ccco1)NC(=O)c1ccc(Cl)cc1 8424686 XOVWYFUAUDNDBI-LDADJPATSA-N 445.700 5.105 0 50 IKAA COc1ccc2cc(C(=O)[C@@H]3CCCN(C(=O)CCC(=O)c4ccc(F)cc4)C3)ccc2c1 12022551 RPQAQTCHAWVACZ-JOCHJYFZSA-N 447.506 5.072 0 50 IKAA O=C(CC[C@H]1CCCN(C(=O)CCc2c[nH]c3ccccc23)C1)Nc1ccc(Cl)cc1 12315395 QKXAVKVSUSCGSZ-GOSISDBHSA-N 437.971 5.411 0 50 IKAA CCOC(=O)c1ccc(NC(=O)c2ccccc2-c2nc(-c3ccccc3Cl)no2)cc1 16448603 ADIDNWCCRWTTRO-UHFFFAOYSA-N 447.878 5.486 0 50 IKAA Cc1ccc(C)c(-c2cc(C(=O)N3CCN(c4ccccc4)CC3)c3cccc(C)c3n2)c1 17099664 MGSWXWHVAZIBFJ-UHFFFAOYSA-N 435.571 5.789 0 50 IKAA CC[C@H](C(=O)Nc1ccccc1C(F)(F)F)n1nc(-c2cc(C)ccc2C)ccc1=O 20095359 MPWUHLVHRMYHFD-HXUWFJFHSA-N 429.442 5.136 0 50 IKAA O=C(C1CCCCC1)N(C(=O)C1CCCCC1)c1ccc(-c2nc3ncccc3o2)cc1 22238481 KPPRELZQOICUQH-UHFFFAOYSA-N 431.536 5.910 0 50 IKAA CCc1nc([C@@H](C)NC(=O)Nc2ccc(CN(C[C@H]3CCCCO3)C(C)C)cc2)cs1 252477146 IYDKMQODXPBXBZ-WIYYLYMNSA-N 444.645 5.368 0 50 IKAA CC(=O)O[C@@H]1C=C[C@@]2(C)[C@@H](CC[C@@H]3[C@H]2CC[C@@]2(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]32)C1 257350434 XKOUVMYXXFCCBC-SKKXRSFYSA-N 428.701 7.815 0 50 IKAA CCOc1ccc(-n2c(N)c(C(=O)Nc3cccc(C(F)(F)F)c3)sc2=S)cc1 1775976842 QOMLDYHSLBQDDM-UHFFFAOYSA-N 439.484 5.520 0 50 IKAA O=C1C[C@@H](N[C@H](c2ccccc2F)C2CCCC2)CN1c1ccc(Oc2ccccc2)cc1 2325829336 GZEJXLMIJGCLNA-PIKZIKFNSA-N 444.550 6.244 0 50 IKAA COc1ccc(NC(=O)Oc2ccc(Br)cc2Br)c(Cl)c1 641562 SAWVXYSWGUCECW-UHFFFAOYSA-N 435.499 5.485 0 50 IKAA COc1ccc2c(c1)c(CC(=O)Nc1ncccc1C)c(C)n2C(=O)c1ccc(Cl)cc1 784114 CSTIHXQTCUDFHP-UHFFFAOYSA-N 447.922 5.185 0 50 IKAA CCCCCC[C@@H](C)OC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)c(Cl)c1)C2=O 2062831 MMHTUHHECOBIBM-CQSZACIVSA-N 448.346 6.310 0 50 IKAA COc1ccc(-c2cc(C(=O)O[C@@H](C)C(=O)c3ccccc3)c3cccc(C)c3n2)cc1 2079424 DHPZTEYMJVIPOR-SFHVURJKSA-N 425.484 5.647 0 50 IKAA CCCCc1ccc(-c2cc(C(=O)NC(C)C)c3cc(Br)ccc3n2)cc1 2789354 AANKPWNVYJNMSM-UHFFFAOYSA-N 425.370 6.145 0 50 IKAA C[C@H]1CN(C(=O)c2ccc(Cl)c(Cl)c2)CCN1C(=O)c1ccc(Cl)c(Cl)c1 2982133 LEDNUPUSYGOLGW-NSHDSACASA-N 446.161 5.287 0 50 IKAA CSc1ccc(NC(=O)NCCCCCCNC(=O)Nc2ccc(SC)cc2)cc1 5368506 LFXYNXYAUJMXKZ-UHFFFAOYSA-N 446.642 5.634 0 50 IKAA Cc1nn(-c2ccccc2)c(NC(=O)C(C(F)(F)F)C(F)(F)F)c1-c1ccccc1 8867361 HQLNNWASEZVYCR-UHFFFAOYSA-N 427.348 5.527 0 50 IKAA CN(CC1CCN(CCc2cccc(C(F)(F)F)c2)CC1)C(=O)C1(c2ccccc2)CC1 11934062 PEUFCDQDPKIALN-UHFFFAOYSA-N 444.541 5.150 0 50 IKAA O=C(Nc1cc(Cl)ccc1OCc1ccccc1)c1sc2ccccc2c1Cl 12136956 PVVGMZWKRNJDRR-UHFFFAOYSA-N 428.340 7.039 0 50 IKAA CSc1ccc(NC(=O)[C@H]2CC23CCN(C(=O)Cc2c(F)cccc2Cl)CC3)cc1 12154438 BPGKDGIKOBZRCV-GOSISDBHSA-N 446.975 5.011 0 50 IKAA CSc1nnc2c(n1)O[C@H](/C(C)=C/c1ccccc1)Nc1ccc(Br)cc1-2 12342780 BYYHWDDTROIKLH-NCUBBLFSSA-N 441.354 5.257 0 50 IKAA Cc1ccc(-c2nc(-c3ccccc3)c(-c3ccc(C(=O)c4ccc(F)cc4)cc3)[nH]2)cc1 13801921 JGVSKIPFZLOAFL-UHFFFAOYSA-N 432.498 7.089 0 50 IKAA Cc1cc(C)nc(NC(=O)c2cc(-c3cccc(Br)c3)nc3ccccc23)c1 16677147 IAGCLGRHQQRUAA-UHFFFAOYSA-N 432.321 5.928 0 50 IKAA CCOc1ccc(NC(=O)CSc2nnc([C@H]3C[C@H]3c3ccc(C)cc3)n2CC)cc1 17100670 RHUGGTJYJPLZHO-SFTDATJTSA-N 436.581 5.007 0 50 IKAA Cc1ccc(-c2csc(NC(=O)[C@@H]3CC=CC[C@H]3C(=O)O)c2C(=O)OC(C)C)cc1C 19634503 IEUJAOYRBMJNLP-QZTJIDSGSA-N 441.549 5.203 0 50 IKAA COc1ccc(C2=NN(c3cccc(Br)c3)[C@@H](c3ccc(OC)cc3)C2)cc1 20248290 LXFWCRUGRNFFDJ-HSZRJFAPSA-N 437.337 5.822 0 50 IKAA O=C(c1cnn2c(C(F)F)cc(-c3ccccc3)nc12)N1CCC[C@@H]1c1ccc(F)cc1 21150871 DGNOBDRKPSCCFV-HXUWFJFHSA-N 436.437 5.450 0 50 IKAA O=C(c1ccc(Cl)cc1)[C@@H]1Oc2ccccc2[C@@H]2CC(c3ccc4ccccc4c3)=NN12 25576680 RPOQKDRVSTUDGM-IGKIAQTJSA-N 438.914 6.246 0 50 IKAA Clc1ccc2c(c1)[C@@H]1CC(c3ccccc3)=NN1[C@H](c1ccc(Br)cc1)O2 100702579 ONDZOWGGSNBILP-UNMCSNQZSA-N 439.740 6.345 0 50 IKAA CCc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@@H]3ON2c2ccccc2)cc1 137647643 ZVBJMQNTKVGGNM-OYUWMTPXSA-N 448.522 5.453 0 50 IKAA C[C@@H]1CC[C@H](O)[C@H]([C@H]2CCCCN2CC(=O)Nc2c(Cl)cc(Cl)cc2Cl)C1 241401083 NBAFJOBNCOROPQ-OLUCIUBSSA-N 433.807 5.237 0 50 IKAA CCOC(=O)c1ccc2[nH]c(C(CC)c3[nH]c4ccc(C(=O)OCC)cc4c3C)c(C)c2c1 261361195 ZYKSZGGNPHXMOT-UHFFFAOYSA-N 446.547 6.161 0 50 IKAA CCC[C@@H](NC(=O)c1cnc(OCc2ccccc2)cn1)c1cccc(C(F)(F)F)c1 1875329544 BVJGLGNPLDPKGZ-LJQANCHMSA-N 429.442 5.346 0 50 IKAA CC(C)c1ccc(Oc2ccc(CNC(=O)c3cc(-c4ccc(F)cc4)on3)cc2)cc1 2050024930 IRMLVBZMKFRUGT-UHFFFAOYSA-N 430.479 6.326 0 50 IKAA Cc1cc(NC(=O)[C@H](C)c2cn(C)c3ccccc23)n(-c2ccccc2C(F)(F)F)n1 2325842725 GTDMTFHLSRYSJH-OAHLLOKOSA-N 426.442 5.433 0 50 IKAA COc1cc(C(=O)Nc2ncc(Cc3cccc4ccccc34)s2)cc(OC)c1OC 887347 KQBBGSKJNIWWGH-UHFFFAOYSA-N 434.517 5.165 0 50 IKAA COc1ccc(Oc2c(C(F)(F)F)oc3cc(OC(=O)c4ccco4)ccc3c2=O)cc1 945154 CFYZURGBKFOLRR-UHFFFAOYSA-N 446.333 5.425 0 50 IKAA CCOc1ccccc1NC(=O)c1ccc(OCC(=O)Nc2ccc(Cl)cc2C)cc1 954912 ATFSEDQDHAKMCC-UHFFFAOYSA-N 438.911 5.317 0 50 IKAA O=C(CSc1nnc(-c2cccc(F)c2)n1-c1ccccc1)Nc1ccc(Cl)cc1 977635 KSJXTDCZWQIZFO-UHFFFAOYSA-N 438.915 5.458 0 50 IKAA CC[C@H](C)NC(=O)c1ccccc1NC(=O)CSCc1c(Cl)cccc1Cl 1115403 CTUJQFYIHWKELB-ZDUSSCGKSA-N 425.381 5.394 0 50 IKAA CCn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nnc1-c1ccccc1C 1125799 RHBVZSSJMWKQOV-UHFFFAOYSA-N 435.578 5.128 0 50 IKAA O=C(COc1ccc(C2CCCCC2)cc1)Nc1cccc(-c2nc3ncccc3o2)c1 1138752 APABIOATXROQGJ-UHFFFAOYSA-N 427.504 5.955 0 50 IKAA CCOc1cc(C=O)cc(I)c1OCc1cccc2ccccc12 1175159 WKAKINRUCBUJMM-UHFFFAOYSA-N 432.257 5.235 0 50 IKAA COc1ccc(C(=O)Nc2cccc(-c3nc4cc(C)ccc4o3)c2)cc1Br 1229566 LTPMZRIZBAVBEM-UHFFFAOYSA-N 437.293 5.827 0 50 IKAA Fc1ccccc1[C@@H]1C2=C(N=C3NC=NN31)c1ccccc1O[C@@H]2c1cccc(Cl)c1 2542273 QEIYBEYZJLEQCU-DHIUTWEWSA-N 430.870 5.283 0 50 IKAA COc1ccc(OC)c(-c2cc(C(=O)NCCc3ccc(Cl)cc3)c3ccccc3n2)c1 2774506 HVFQHNWAHZUCKN-UHFFFAOYSA-N 446.934 5.545 0 50 IKAA Cc1cccc(N(CC(=O)Nc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)c1 2854577 XCAGBSPTPYHLGG-UHFFFAOYSA-N 449.359 5.136 0 50 IKAA Cc1ccc(-c2csc3ncnc(SCC(=O)Nc4ccc(N(C)C)cc4)c23)cc1 2865607 ZIKFSJUCVAEORL-UHFFFAOYSA-N 434.590 5.464 0 50 IKAA CCCCn1c(SCC(=O)c2ccc(Cl)cc2)nc2sc3c(c2c1=O)CCC3 2898893 IJMARBSTTCBPAO-UHFFFAOYSA-N 432.998 5.375 0 50 IKAA O=C(Nc1ccc(-c2nc3ccccc3o2)c(O)c1)c1cccc(OCc2ccccc2)c1 2936930 AEGCYRYGPKJIDJ-UHFFFAOYSA-N 436.467 6.032 0 50 IKAA Cc1ccc2oc(-c3ccc(Cl)c(NC(=O)c4ccccc4Br)c3)nc2c1 2960590 ZEZHXKBYKPYFJO-UHFFFAOYSA-N 441.712 6.471 0 50 IKAA Cc1c(-n2c(-c3ccccc3)cs/c2=N\c2ccccc2)c(=O)n(-c2ccccc2)n1C 4531392 WWKQOFVVXKMTIY-RQZHXJHFSA-N 438.556 5.236 0 50 IKAA CC[C@@H](NC(=O)c1ccc(COc2ccc(Cl)c(C)c2)o1)C12CC3CC(CC(C3)C1)C2 13960304 NNRFQKFHLQOXTL-YSRWDZFWSA-N 441.999 6.545 0 50 IKAA O=C(c1cc(-c2cccc(Cl)c2)nc2ccccc12)N1CCN(c2ccccc2)CC1 17095657 BUYVDESMNQZDSZ-UHFFFAOYSA-N 427.935 5.518 0 50 IKAA Cc1sc2nc(SCc3ccc(Cl)cc3)n(Cc3ccccn3)c(=O)c2c1C 17095673 VAHHREJMEUGSRD-UHFFFAOYSA-N 427.982 5.464 0 50 IKAA CCOc1ccc(CC(=O)Nc2sc3c(c2C(=O)OC)CC[C@@H](C(C)(C)CC)C3)cc1 19639092 QDUNMFKTPQQEFK-QGZVFWFLSA-N 443.609 5.656 0 50 IKAA Clc1ccc2c(c1)[C@H]1CC(c3ccccc3)=NN1[C@H](c1ccc(Cl)c(Cl)c1)O2 19893695 BIBZJKGBOKQILM-IRLDBZIGSA-N 429.734 6.889 0 50 IKAA CCOC(=O)/C=C(/C)N1N=C2/C(=C/c3ccc(F)cc3)CCC[C@H]2[C@H]1c1ccc(F)cc1 32609473 BYYWEIYBQNVJNG-FUWFRQLASA-N 436.502 6.028 0 50 IKAA C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H](O)/C(=C\c3cccc(Cl)c3Cl)C[C@H]12 253508568 WHQRSVDLJNJCEK-CURGQYMBSA-N 449.462 6.751 0 50 IKAA COc1cccc(-c2nc(COC(=O)COc3ccc4oc5ccccc5c4c3)cs2)c1 2325700433 ILCNCHHRQUMAKS-UHFFFAOYSA-N 445.496 5.840 0 50 IKAA CNC(=O)c1ccccc1[C@@H](c1ccccc1)[C@H](O)c1ccc(OCc2ccccc2)cc1 641280 AQUFUTNOSNFEKQ-VSGBNLITSA-N 437.539 5.491 0 50 IKAA CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccco3)c2C(=O)NCc2ccccc2)C1 1171043 BPZXUPRMXGBYIY-KRWDZBQOSA-N 436.577 5.674 0 50 IKAA CCCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)C(F)(F)F 2102304 ZKYGEFXAKFFKGK-UHFFFAOYSA-N 436.249 5.245 0 50 IKAA Cc1cc(C)c(NC(=O)[C@H](C)Sc2nnc(-c3ccc(C(C)(C)C)cc3)n2C)c(C)c1 2335146 ZRFSDQJXJMFENV-SFHVURJKSA-N 436.625 5.824 0 50 IKAA CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3c(C)cccc3CC)n2C)cc1 2841163 FEXOFZVOWFQJRX-QGZVFWFLSA-N 438.597 5.119 0 50 IKAA CC(C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cccs4)cc3O)nc2c1 2884670 SDJQKPGZQUSKLU-UHFFFAOYSA-N 437.546 5.512 0 50 IKAA O=C(Nc1cccc(Cl)c1)OCCOc1ccc(Br)cc1Br 2893392 DODFEWLGLZNLHN-UHFFFAOYSA-N 449.526 5.493 0 50 IKAA O=C(CSc1ccc(Cl)cc1)Nc1ccc(I)cc1Cl 2997911 BTMGHNFWXWMNTE-UHFFFAOYSA-N 438.117 5.329 0 50 IKAA O=C(NC12CC3CC(CC(C3)C1)C2)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccccc1)N2 8444762 UANNKVWIAGLVDX-JZCIWHOWSA-N 444.501 5.242 0 50 IKAA O=C(/C=C/c1cccs1)N1CCC(n2c(COc3ccccc3)nc3ccccc32)CC1 11789698 IIVMANRVFDDPFO-OUKQBFOZSA-N 443.572 5.554 0 50 IKAA COc1cccc(-c2ccccc2NC(=O)C2CCN(CC[C@H](C)c3ccccc3)CC2)c1 12196742 SHVLDLLOVXLOIS-QFIPXVFZSA-N 442.603 6.207 0 50 IKAA CC[C@@H](NC(=O)CC[C@]1(Cc2ccc(-c3ccccc3)cc2)CCC(=O)N1)c1cccs1 12455079 CKKNHAVOCSPQIU-YIXXDRMTSA-N 446.616 5.654 0 50 IKAA CCC(C)(C)c1ccc(OCCCCNC(=O)[C@@H]2C[C@@H]2c2ccccc2)c(C(C)(C)CC)c1 20562881 DDYQKMQXNMCKSX-JWQCQUIFSA-N 449.679 7.141 0 50 IKAA O=C(CC(/C=C(/Br)c1ccccc1)CC(=O)c1ccccc1)c1ccccc1 22343274 SLHYQZOBXRPHLQ-XQNSMLJCSA-N 433.345 6.585 0 50 IKAA Cc1ccc(NC(=O)OC[C@H](COc2ccccc2C)OC(=O)Nc2ccc(C)cc2)cc1 25575078 JXVVANZVQFXXMP-QHCPKHFHSA-N 448.519 5.857 0 50 IKAA COc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(C)cc4)=NN32)cc1Br 25582663 DRNNPHFLRGTFHV-URXFXBBRSA-N 449.348 6.008 0 50 IKAA CCn1c(SC2CCC(=O)CC2)nnc1-c1cc(-c2ccccc2)nc2ccccc12 170597161 GQAUBGZQESRMOT-UHFFFAOYSA-N 428.561 5.784 0 50 IKAA C[Si](C)(C)CCC[C@@H](OP(=O)(Oc1ccccc1)Oc1ccccc1)C(F)(F)F 195782183 LSHFZHSXLQZTNW-LJQANCHMSA-N 446.478 7.318 0 50 IKAA CC(C)[C@H]1CC[C@@H](C)c2c1nn(C(=O)[C@H](C)[C@@H](C)Sc1ccccc1)c2-c1ccccc1 252427864 IUEONDMREDACST-GECPAALWSA-N 446.660 7.644 0 50 IKAA CC1=C2C[C@@H](O)CC[C@]2(C)[C@@H]2CC[C@]3(C)[C@H]4[C@@H](C[C@@H]3[C@H]2C1)O[C@]1(CC[C@@H](C)CO1)[C@@H]4C 257358048 RJQCTQMDJCNDGK-XETJPZCXSA-N 428.657 6.104 0 50 IKAA O=C(Nc1ncc(Cc2ccc(Cl)cc2Cl)s1)c1ccccc1Br 2335243 VIMHGIIUXMJPOF-UHFFFAOYSA-N 442.165 6.056 0 50 IKAA CC(C)=CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 3978489 CAHGCLMLTWQZNJ-HGKXYCPESA-N 426.729 8.479 0 50 IKAA endogenous,in-man Fc1ccccc1[C@@H]1CC(c2ccc(Br)cc2)=NN1c1ccccc1Cl 4012749 JBCYLPHPRQTOSO-NRFANRHFSA-N 429.720 6.597 0 50 IKAA CN(C(=O)CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)c1ccccc1 8442647 FPNYNBJEXQYUIZ-UHFFFAOYSA-N 429.467 5.016 0 50 IKAA O=C(Nc1ccnn1C1CCN(Cc2ccc([C@@H]3CCCCO3)s2)CC1)C1CCCC1 11873410 BYELTTCTHSZWOF-NRFANRHFSA-N 442.629 5.152 0 50 IKAA C[C@H](c1nccs1)N(C)Cc1cn(Cc2ccccc2)nc1-c1cc2ccccc2o1 12570675 VVAHOECCEBUWRC-GOSISDBHSA-N 428.561 5.994 0 50 IKAA Cc1cc(C)nc(NC2=N[C@H]3CCCC[C@H]3N2C(=O)Nc2ccc(Cl)c(Cl)c2)n1 18125487 ASRFVHXSSDGGPS-DLBZAZTESA-N 433.343 5.027 0 50 IKAA FC(F)c1cc(-c2ccc(Cl)c(Cl)c2)nc2c1c(C1CC1)nn2-c1ccccc1 20602610 SLSMUMWGKHVOMH-UHFFFAOYSA-N 430.285 7.209 0 50 IKAA c1ccc(-c2csc(N3N=C(c4cccs4)C[C@@H]3c3ccc4c(c3)OCO4)n2)cc1 35325391 JYFCBRJJVXLESQ-LJQANCHMSA-N 431.542 5.956 0 50 IKAA BrC12CC3(Br)CC(c4ccccc4)(C1)CC(c1ccccc1)(C2)C3 71782747 QQTNYTCQTYDSQT-UHFFFAOYSA-N 446.226 6.511 0 50 IKAA CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C(=O)Nc5ccccc5Cl)CC[C@H]4[C@@H]3CC[C@H]12 98052552 CTVXDPDUOKQBKZ-PEKBPALCSA-N 441.015 5.534 0 50 IKAA in-vitro O=C(COc1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1)c1ccc(-c2ccccc2)cc1 100912689 MRTXQWLAWHUFNO-JWQCQUIFSA-N 437.495 5.071 0 50 IKAA S=c1n(CN2CCC[C@@H]3CCCC[C@H]32)nc(-c2ccc3c(c2)OCO3)n1-c1ccccc1 229996158 KHMOHZCJMGUPHW-GHTZIAJQSA-N 448.592 5.411 0 50 IKAA O=C(O)CCN(Cc1ccc(Cl)cc1)C(=O)OCC1c2ccccc2-c2ccccc21 380900501 PHAKEQNKJBXEFX-UHFFFAOYSA-N 435.907 5.566 0 50 IKAA CCC[C@H](NS(=O)(=O)c1ccc(C(C)(C)C(F)(F)F)cc1)c1ccc(F)cc1F 1875343847 WPGKQEMTBRSNNA-SFHVURJKSA-N 435.458 5.624 0 50 IKAA CCc1sc2nc(SCC[C@H]3OCC[C@@H]3C)n(-c3cccc(OC)c3)c(=O)c2c1C 2325867100 KPONXVFWYGIYGI-KBXCAEBGSA-N 444.622 5.234 0 50 IKAA COc1cc(C(=O)Nc2ccc(-c3nc4cc(C)ccc4o3)cc2C)cc(OC)c1OC 647289 SQVDRLLOFUEAON-UHFFFAOYSA-N 432.476 5.390 0 50 IKAA CC(C)c1ccccc1NC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 1145269 VFAMKSBFKWUJPG-UHFFFAOYSA-N 438.549 5.007 0 50 IKAA COc1ccc(C(=O)CSc2nnc(-c3ccc(C)cc3)n2-c2ccc(C)cc2)cc1 1176502 CKQLPTAFWHYSGE-UHFFFAOYSA-N 429.545 5.535 0 50 IKAA Cc1oc2cc(Br)c(OCc3ccccc3Cl)cc2c1C(=O)OC(C)C 1799053 LLSOJTBGXHPHTR-UHFFFAOYSA-N 437.717 6.301 0 50 IKAA biogenic CC(C)Oc1cccc(C(=O)NC(=S)Nc2nc(-c3ccc(Cl)cc3)cs2)c1 2985372 BISXSRHXIWKSIP-UHFFFAOYSA-N 431.970 5.378 0 50 IKAA CCc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4)CC3)c3cc(C)ccc3n2)cc1 6283961 RYXHHZZDGVHOHI-UHFFFAOYSA-N 435.571 5.735 0 50 IKAA O=C(NCCCc1ccccc1)c1cc(-c2ccccn2)nc2ccc(Br)cc12 6457295 ZJFYSMVDVCLIMI-UHFFFAOYSA-N 446.348 5.422 0 50 IKAA O=C(Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1)c1sc2ccccc2c1Cl 6457484 FITZGVYMSHQCMF-UHFFFAOYSA-N 440.311 6.664 0 50 IKAA CSC(C)(C)C[C@@H](C)N1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1 12056790 HAHXNSMHKNNBLP-HXUWFJFHSA-N 442.673 5.402 0 50 IKAA Cc1ccc(Cl)cc1NC(=S)Nc1ccn(Cc2c(F)c(F)cc(F)c2F)n1 13330382 WEZWNTAQLGAQCR-UHFFFAOYSA-N 428.842 5.259 0 50 IKAA Cc1cccc2c(C(=O)NCc3cccc(Br)c3)cc(-c3ccncc3)nc12 16392462 AWSDJZMMPDYHPU-UHFFFAOYSA-N 432.321 5.298 0 50 IKAA CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1-c1csc2ccccc12 19645459 TZSCXDFOEPMALK-UHFFFAOYSA-N 446.960 5.703 0 50 IKAA COc1cc(CN2CCN3CCC[C@@H]3[C@@H]2C2CCCCC2)ccc1OCc1ccccc1 43164413 PFMDNCYZDXLONP-NAKRPHOHSA-N 434.624 5.503 0 50 IKAA Cc1n[nH]c(-c2ccc(Cl)cc2)c1CC(=O)N[C@H](CC(C)C)c1nc2ccccc2[nH]1 252483138 DVXQKLKKEXAAOH-OAQYLSRUSA-N 435.959 5.361 0 50 IKAA CC(=O)O[C@@H]1CC[C@]2(C)C(=C(C)C[C@@H]3[C@@H]2CC[C@]2(C)[C@H]3CC[C@]2(OC(C)=O)C(C)=O)C1 257358018 RHCMLATVDLNRMC-ODCZVMJISA-N 430.585 5.162 0 50 IKAA O=C([C@@H]1C[C@@H]1c1c(F)cccc1F)N1CCC(O)(c2ccc(-c3ccccc3)cc2)CC1 787674846 VBMLPOWUUFQKHD-FCHUYYIVSA-N 433.498 5.246 0 50 IKAA O=C1C[C@H](N[C@@H](c2ccccc2F)C2CCCC2)CN1c1ccc(Oc2ccccc2)cc1 2325829337 GZEJXLMIJGCLNA-RBTNQOKQSA-N 444.550 6.244 0 50 IKAA Cc1cc(NC(=O)c2[nH]ccc2-c2c(Cl)cccc2Cl)n(Cc2ccccc2)n1 2325862535 XPYVSVYOMNZOCT-UHFFFAOYSA-N 425.319 5.794 0 50 IKAA CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)/C=C/c1ccc2c(c1)OCO2 671737 BASIWVLKALOSTM-ONNFQVAWSA-N 439.464 5.112 0 50 IKAA O=CN(Cc1ccccc1)c1ccc(Cc2ccc(N(C=O)Cc3ccccc3)cc2)cc1 1174774 UGMIKDZEEJBTNI-UHFFFAOYSA-N 434.539 5.603 0 50 IKAA Cc1cc2nn(-c3ccccc3)nc2cc1NC(=O)c1ccc(-c2cccc(Cl)c2)o1 1184713 KHOUFVIQXFOUEH-UHFFFAOYSA-N 428.879 5.895 0 50 IKAA O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1c1ccc(-c2ccccc2)cc1 1214779 SEXLYWQKHFRDOA-XQOSCOKLSA-N 427.503 5.750 0 50 IKAA O=C(OCc1ccc(Cl)cc1Cl)c1ccc(-n2cc(Br)cn2)cc1 1428996 LFAYWYRWJAVCNN-UHFFFAOYSA-N 426.097 5.299 0 50 IKAA O=C(Nc1ccc(F)cc1F)c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12 2082431 INFOKZMFDOQOCH-UHFFFAOYSA-N 429.253 6.739 0 50 IKAA Fc1ccccc1[C@H]1C2=C(N=C3N=CNN31)c1ccccc1O[C@H]2c1ccc(Cl)cc1 2255209 YJBQGLCXKUHLRD-GOTSBHOMSA-N 430.870 5.283 0 50 IKAA CCn1c(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)nnc1-c1ccccc1 2403662 XRAWHJNMKILGRR-UHFFFAOYSA-N 430.533 5.488 0 50 IKAA Cc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)c3ccccc3n2)o1 2737712 XHWHYIKWLOMJJK-UHFFFAOYSA-N 431.517 5.095 0 50 IKAA O=C(CSc1nccc(-c2cccc(OC(F)F)c2)n1)Nc1cccc2ccccc12 2785168 UEALPTXJLFFYKP-UHFFFAOYSA-N 437.471 5.629 0 50 IKAA COc1ccc2oc(-c3ccc(C)c(NC(=O)C(c4ccccc4)c4ccccc4)c3)nc2c1 2865876 PZMXRRAEBRYLEU-UHFFFAOYSA-N 448.522 6.582 0 50 IKAA Cc1oc(-c2ccc(NC(=O)Cc3ccccc3)cc2)nc1CNC(=O)CC1CCCC1 11782328 NNCYQCVXJIBFBN-UHFFFAOYSA-N 431.536 5.028 0 50 IKAA O=C(c1ccco1)N(C1CC1)[C@@H](Cc1ccccc1)C1CCN(Cc2ccccc2F)CC1 12054713 SWVBUZIDQVFHLK-SANMLTNESA-N 446.566 5.547 0 50 IKAA CCC(CC)C(=O)N(Cc1cc2ccc(C)cc2nc1-c1cccs1)C[C@@H]1CCCO1 14887509 LEYLCLBLCSPZGD-QFIPXVFZSA-N 436.621 6.216 0 50 IKAA Oc1cc(-c2nc3ccccc3s2)cc2c1OCCN(Cc1cccc3cccnc13)C2 14982624 CXFUZJQMNXHGCJ-UHFFFAOYSA-N 439.540 5.612 0 50 IKAA Clc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2cccc(Cl)c2)cc1 25868995 JWPFNQGFLLGXRP-RBBKRZOGSA-N 429.734 6.889 0 50 IKAA C[C@@H](Sc1nnc(-c2cccs2)n1C[C@H]1CCCO1)c1noc(-c2ccccc2)n1 170610408 MFTZBRJVGUOBHA-GDBMZVCRSA-N 439.566 5.089 0 50 IKAA Cn1c(CSc2nc3ccccc3s2)nn(CN2CC[C@@H]3CCCC[C@H]3C2)c1=S 252445384 KEKJUJKNCITDAD-HOTGVXAUSA-N 445.683 5.323 0 50 IKAA Cc1nc(NC(=O)[C@H]2C[C@H]2c2cccc(F)c2)sc1-c1nc(-c2cccs2)no1 1775976420 MDTPEKVIQYIAHG-KBPBESRZSA-N 426.498 5.111 0 50 IKAA Fc1cccc([C@H]2C[C@@H]2CNc2nc(-c3ccccc3)nc3nc(-c4ccccc4)oc23)c1 1775977454 USAJPZSTFXHAID-IFMALSPDSA-N 436.490 6.307 0 50 IKAA O=C(NC1CCC(N2CCCC2=O)CC1)c1c(F)cccc1Sc1ccc(Cl)cc1 1857530984 MXFBDLWFFYLACM-UHFFFAOYSA-N 446.975 5.294 0 50 IKAA CC(C)[C@H](NC(=O)c1cnc(OCc2ccccc2)cn1)c1ccc(C(F)(F)F)cc1 1875330422 XDRQJRAYCQGEOL-NRFANRHFSA-N 429.442 5.202 0 50 IKAA O=c1oc(-c2nc(-c3cc(Cl)ccc3Cl)no2)cc2c(Br)cccc12 1875335254 YTHMXIDVEUAVTJ-UHFFFAOYSA-N 438.064 5.579 0 50 IKAA COC(=O)c1ccccc1NC(=O)c1ccc(COc2ccc(Br)cc2)cc1 659175 XLIFZMJUAVIETA-UHFFFAOYSA-N 440.293 5.067 0 50 IKAA Cc1cc(C)cc(Oc2c(C(F)(F)F)oc3cc(OC(=O)c4ccco4)ccc3c2=O)c1 939325 XCBOPQLNPBECAV-UHFFFAOYSA-N 444.361 6.033 0 50 IKAA O=C(Nc1ccc(Cl)cc1C(=O)NCc1cccnc1)c1ccc(Cl)cc1Cl 1142956 XVBHUBODKPNLKR-UHFFFAOYSA-N 434.710 5.224 0 50 IKAA Cc1ccc(OCC(=O)Nc2ccc3oc(-c4cc(Cl)ccc4Cl)nc3c2)cc1 1156571 UZJWZAAWMZKYFA-UHFFFAOYSA-N 427.287 6.128 0 50 IKAA CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)Nc1cc(Cl)ccc1Cl 1206434 DTQILFCGSKJKIK-UHFFFAOYSA-N 449.359 5.212 0 50 IKAA N#C/C(=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)C(=O)Nc1cccc(C(F)(F)F)c1 1217897 RFFWFHNDMBOXLW-RAXLEYEMSA-N 427.338 5.419 0 50 IKAA OCCNC[C@@H](O)Cn1c(-c2ccccc2)c(-c2ccccc2)c2ccc3ccccc3c21 2083331 RHFCJMMUTRHBRR-XMMPIXPASA-N 436.555 5.071 0 50 IKAA COc1ccccc1[C@@H]1Nc2ccccc2-c2nnc(SCc3ccc(C)cc3)nc2O1 2094690 HLWFQZPLANWJCB-HSZRJFAPSA-N 442.544 5.651 0 50 IKAA O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 2385790 FMGGSUXYRDKFJX-GOSISDBHSA-N 435.907 5.265 0 50 IKAA COc1ccc(-c2nn(-c3cccc(C)c3)c(-c3ccc(OC)c(OC)c3)c2C)cc1OC 2733302 KHZBOJKCBOBXBB-UHFFFAOYSA-N 444.531 5.858 0 50 IKAA COc1ccc(C)cc1NC(=O)c1ccc(NC(=O)C2(c3ccccc3)CCCC2)cc1 2829006 WHRKSDHFJBEYLD-UHFFFAOYSA-N 428.532 5.706 0 50 IKAA COCCCNc1nc(SCc2ccccc2)nc2sc3c(c12)CC(C)(C)OC3 2867409 WOMWMNYKJYVXMR-UHFFFAOYSA-N 429.611 5.283 0 50 IKAA COc1ccc(/C=C(/NC(=O)c2ccc(C(C)(C)C)cc2)C(=O)NCc2ccccc2)cc1 2995771 QJVNPLANQPKFMK-XIEYBQDHSA-N 442.559 5.080 0 50 IKAA CC(=O)c1cccc(NC(=O)c2cc3nc(-c4ccc(C)cc4)cc(C(F)(F)F)n3n2)c1 3629459 IOSZXYJIXOYYCQ-UHFFFAOYSA-N 438.409 5.178 0 50 IKAA COc1ccccc1CCC(=O)N1CCc2c([nH]c3ccccc23)[C@H]1c1cccc(Cl)c1 11952405 JCZKJIJQJRJGST-HHHXNRCGSA-N 444.962 5.937 0 50 IKAA CC[C@@H](C)c1ccc(NC(=O)c2cc(C)nc3onc(-c4ccc5c(c4)OCO5)c23)cc1 13641330 HQWKDNVWJOPVSL-CQSZACIVSA-N 429.476 5.693 0 50 IKAA O=C(NCCSc1ccc(Cl)cc1)c1ccc(CN2CCc3ccccc3C2)cc1 14185958 XJOLFSLFFKANRQ-UHFFFAOYSA-N 437.008 5.420 0 50 IKAA CC(=O)c1cccc(NC(=O)CN2C(=O)CC(c3ccc(C)cc3C)=Nc3ccccc32)c1 102531137 BHHLZLQLJYXUQP-UHFFFAOYSA-N 439.515 5.002 0 50 IKAA Cn1c(-c2ccc(-c3ccccc3)cc2)cn(CC(=O)c2ccc(-c3ccccc3)cc2)c1=N 334157577 ODMKYDALPCAZRG-UHFFFAOYSA-N 443.550 6.190 0 50 IKAA COC(=O)c1c(C)nc(O)nc1S[C@H](C)c1ncc(-c2ccc(Cl)c(Cl)c2)o1 1319411324 QVWDGUPYOVOOGV-SECBINFHSA-N 440.308 5.092 0 50 IKAA CN(c1ccccc1C(=O)Nc1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1 983168 GXTRXFNPTWYVEO-UHFFFAOYSA-N 435.332 5.071 0 50 IKAA O=C(c1cc(-c2ccccc2)nc2ccccc12)N1CCN(c2ccc(Cl)cc2)CC1 1200856 BLOHPVLPZCYOKI-UHFFFAOYSA-N 427.935 5.518 0 50 IKAA Cc1cc2ncc(NC(=O)Nc3ccc(F)cc3F)c(-c3ccccc3Cl)c2cc1C 1887705 FFKNNBNIAHVVCU-UHFFFAOYSA-N 437.877 7.094 0 50 IKAA biogenic,in-vitro O=C(NCCC[C@]1(c2ccccc2)C(=O)Nc2ccc(Cl)cc21)OCc1ccccc1 2172312 NRTVOMXXRWHCAR-RUZDIDTESA-N 434.923 5.285 0 50 IKAA O=C(c1cccc2ccccc12)N(Cc1ccc(Cl)cc1Cl)c1cccc(Cl)c1 2464407 XEHBONJRHPNGDE-UHFFFAOYSA-N 440.757 7.647 0 50 IKAA O=C(CCSCCC(=O)Nc1ccc(Cl)cc1F)Nc1ccc(Cl)cc1F 2773230 JZGYBCUXYRVKMA-UHFFFAOYSA-N 433.307 5.362 0 50 IKAA CCc1cccc(C)c1NC(=O)CSc1nnc(COc2ccc(C(C)C)cc2)o1 2840766 GDUHYJTWYFQVDP-UHFFFAOYSA-N 425.554 5.374 0 50 IKAA CC(C)CCOc1cccc(C(=O)Nc2ccc(Cl)c(NC(=O)c3ccccc3)c2)c1 2925894 UAKAZJLFFZCRRL-UHFFFAOYSA-N 436.939 6.270 0 50 IKAA CC(=O)c1ccc(NC(=O)CCCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1 6074121 GXERBZMVOZDYEK-UHFFFAOYSA-N 449.454 5.469 0 50 IKAA Cc1cccc(NC2=C[C@@H](c3cccc(Br)c3)N(c3cccc(C)c3)C2=O)c1 8590140 NAAOUOCATOCIFX-QHCPKHFHSA-N 433.349 6.150 0 50 IKAA aggregator COc1ccc(-c2nn(-c3ccccc3)cc2CN2CCC[C@@H]2c2nccs2)c(F)c1 14973835 UTPCZILJLAFYDS-JOCHJYFZSA-N 434.540 5.481 0 50 IKAA CC1CCN(c2ccccc2NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)CC1 16426357 FSPFPJZNHYCWQT-UHFFFAOYSA-N 443.616 5.568 0 50 IKAA COc1ccc(CCCN2Cc3cc(OC)c(OC)cc3C3(CCCCC3)C2)cc1OC 16849081 OTOFGBBWILHBBW-UHFFFAOYSA-N 439.596 5.371 0 50 IKAA CC[C@@H]1CCC2=NN(c3nc(-c4ccc(OC)cc4)cs3)[C@](O)(C(F)(F)F)[C@H]2C1 251762733 VJMQHCUMDADTEK-XFHNUULXSA-N 425.476 5.072 0 50 IKAA Cc1nc([C@@H]2CCCN(C(=O)OCC3c4ccccc4-c4ccccc43)C2)sc1C(=O)O 1772715940 BHVSMKMICWPWTQ-MRXNPFEDSA-N 448.544 5.278 0 50 IKAA Clc1ccc(Oc2ccccc2)c(NCc2cc3c(cc2Br)OCO3)c1 1776007487 GCPBELXTFWAKJO-UHFFFAOYSA-N 432.701 6.236 0 50 IKAA CC(C)[C@H]1CC[C@@H](C)c2c1nn(C(=O)C=Cc1ccccc1)c2-c1cccc2ccccc12 1857795554 ZHYCDPOQKOCTHY-ZJSXRUAMSA-N 434.583 7.694 0 50 IKAA Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc(-c3ncon3)cc2)cc1C 1875336207 WDBOKLTWWFFEHA-UHFFFAOYSA-N 435.487 5.458 0 50 IKAA CC1C[C@H](C)N(C(=O)c2cc3nc4c(c(C(F)(F)F)n3n2)CCc2ccccc2-4)[C@@H](C)C1 647251 BPVZMEUAWQSYSP-GJZGRUSLSA-N 442.485 5.163 0 50 IKAA COC(=O)c1ccccc1NC(=O)c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1 820440 AOOSYAUEMFYWIL-UHFFFAOYSA-N 448.482 5.102 0 50 IKAA COc1ccc(N[C@H]2c3cccc4cccc(c34)[C@@H]2NS(=O)(=O)c2ccccc2)cc1 921736 KBTDSMFTEQFISH-DQEYMECFSA-N 430.529 5.035 0 50 IKAA Cc1cc(Cl)ccc1O[C@@H](C)C(=O)Nc1cccc(-c2nnc(-c3ccccc3)o2)c1 1110385 QCZCJVDKQVDGRN-INIZCTEOSA-N 433.895 5.771 0 50 IKAA CCC(=O)Nc1cc(C(=O)O[C@H](C(=O)c2ccc(C)c(C)c2)c2ccccc2)ccc1C 1118899 UPMROPRBEHBOGF-SANMLTNESA-N 429.516 5.741 0 50 IKAA COc1cccc(C(=O)Oc2ccc3c(=O)c(-c4ccc(OC)c(OC)c4)c(C)oc3c2)c1 1128418 AWYXKYXKUZJHBC-UHFFFAOYSA-N 446.455 5.013 0 50 IKAA biogenic Cc1cccc(O[C@@H](C)C(=O)Nc2nnc(SC/C=C/c3ccccc3)s2)c1C 2871953 OAPJMCAFXXMNRP-UEICXMAYSA-N 425.579 5.366 0 50 IKAA Cc1ccc(NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)cc1Cl 2980058 INQLSLIUVMSQJV-UHFFFAOYSA-N 449.359 5.136 0 50 IKAA Cc1ccc(OCCn2c(-c3ccc(Cl)cc3Cl)nc3ccccc3c2=O)cc1 3000933 MPKYGHMHKFOJMT-UHFFFAOYSA-N 425.315 5.758 0 50 IKAA C=CC(=O)Oc1cccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)c1 3013898 QJTYYEGQVVWHKZ-UHFFFAOYSA-N 431.058 5.192 0 50 IKAA O=S(=O)(Nc1cccc(-c2nc3ccccc3s2)c1)c1ccc(Br)cc1 9096315 TVHWGGOXCCELGT-UHFFFAOYSA-N 445.363 5.527 0 50 IKAA O=C(c1ccco1)N(C1CC1)[C@H](Cc1ccccc1)C1CCN(C[C@@H]2CC=CCC2)CC1 11880529 TZRMJKPHAXTSKB-ZEQKJWHPSA-N 432.608 5.564 0 50 IKAA CCc1ccc(CN2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)Sc3ccccc32)o1 12054078 SSIBIJBQEIZAEE-QHCPKHFHSA-N 439.577 6.112 0 50 IKAA Cc1c(Cl)cccc1NC(=S)Nc1ccn(Cc2ccc(Br)cc2)n1 13330812 RAZKFPHWONXPGP-UHFFFAOYSA-N 435.778 5.465 0 50 IKAA Cc1ccc(C(=O)N(Cc2ccc(OCc3cccc(F)c3)cc2)C[C@@H]2CCCO2)cc1 14988979 QDOSGGNGHPTCCF-SANMLTNESA-N 433.523 5.535 0 50 IKAA O=C(CSc1ccccc1)N(Cc1cccnc1)C[C@@H]1CCCN(C2CCCCC2)C1 15074091 YBWNESZQYBYAGV-HSZRJFAPSA-N 437.653 5.247 0 50 IKAA Cc1ccc(NC(=O)Nc2ccc3nc(-c4ccccn4)c(-c4ccccn4)nc3c2)cc1 16212501 PYYSSIIETDGZIB-UHFFFAOYSA-N 432.487 5.706 0 50 IKAA COc1ccc(Cl)cc1CSc1nnc(COc2ccccc2)n1-c1ccccc1 16448281 DMRKGXDKHDLENW-UHFFFAOYSA-N 437.952 5.801 0 50 IKAA Cc1cc(C(F)F)nc2sc(C(=O)Nc3nn(Cc4ccccc4)cc3Cl)c(N)c12 19646600 DBFDPYVBHBHGQY-UHFFFAOYSA-N 447.898 5.275 0 50 IKAA COc1ccc(-n2nc(C3CC3)c3c(C(F)(F)F)cc(-c4ccccc4OC)nc32)cc1 20615462 IDZKZLLUWQZEMF-UHFFFAOYSA-N 439.437 6.001 0 50 IKAA Clc1ccc(Oc2cccc(CN3CCN4CCC[C@@H]4[C@@H]3C3CCCCC3)c2)cc1 43164409 CAUUZMHTQOKFAB-FTJBHMTQSA-N 425.016 6.361 0 50 IKAA COc1cc(OC)cc(C2=NN(C(=O)c3ccccc3Cl)[C@@H](c3ccc(C)cc3)C2)c1 170615693 JAQFPDWWOYDSEW-XMMPIXPASA-N 434.923 5.657 0 50 IKAA COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@@H]3C[C@H](OC(C)=O)[C@]12C 257347540 KNHGHMDIHVHLKX-XBTNXQOZSA-N 446.628 5.345 0 50 IKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@]4(C)CC[C@@H]32)C1 952998896 XUGISPSHIFXEHZ-PVGHKQKCSA-N 428.701 7.960 0 50 IKAA COc1ccc(N[C@H]2c3cccc4cccc(c34)[C@H]2NS(=O)(=O)c2ccccc2)cc1 921732 KBTDSMFTEQFISH-LOSJGSFVSA-N 430.529 5.035 0 50 IKAA CCOc1ccccc1NC(=O)c1c(NC(=O)c2cccs2)sc2c1CCCC2 1215047 IGDXBCADDMUZQD-UHFFFAOYSA-N 426.563 5.592 0 50 IKAA Cc1ccc(OCCCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)cc1 1773393 MQJUAPTVMYRKOB-UHFFFAOYSA-N 431.355 5.679 0 50 IKAA Cc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C(C)C)ccc4o3)cc2)cc1 2938484 HOYYMPJLEXUHNZ-UHFFFAOYSA-N 429.545 6.053 0 50 IKAA Cc1ccc(C2=N/C(=C/c3ccc(OCc4ccccc4Cl)c(Cl)c3)C(=O)O2)cc1 2953453 YUNZKJIEWZCEJJ-FYJGNVAPSA-N 438.310 6.225 0 50 IKAA CC[C@]1(C)C[C@](CCNCc2ccc(OC)c(OC)c2)(c2ccccc2OC)CCO1 4028143 LZCRRXFBCSZFKT-CLJLJLNGSA-N 427.585 5.109 0 50 IKAA biogenic Cc1cc(F)ccc1NC(=O)CC[C@H]1CCCN(C(=O)c2ccc(-c3ccccc3)cc2)C1 12314624 PTZRUSZIEIBLDM-OAQYLSRUSA-N 444.550 6.072 0 50 IKAA C[C@@H]1CCN(C(=O)c2cc3nc(-c4ccccc4)cc(C(F)(F)F)n3n2)[C@H]2CCCC[C@H]21 16426176 PXTKIPXFRAYYAB-SYNHAJSKSA-N 442.485 5.456 0 50 IKAA COC(=O)c1sccc1NC(=O)c1cc(-c2ccc(Cl)cc2)nc2c(C)cccc12 17100884 RVIKBSYMVMMSCM-UHFFFAOYSA-N 436.920 5.964 0 50 IKAA Cc1ccc(NC(=O)C2=C(c3ccccc3)NC(=S)N[C@H]2c2ccc(C(C)C)cc2)cc1 18093721 VRGNJIZZWYPPEZ-VWLOTQADSA-N 441.600 5.687 0 50 IKAA COC(=O)c1ccc(-c2nc(CN(Cc3ccccc3)Cc3scnc3C)c(C)o2)cc1 19782468 AABKOKMPFKOJGS-UHFFFAOYSA-N 447.560 5.404 0 50 IKAA COc1ccc(OC)c(-c2csc(N3N=C(c4cccs4)C[C@@H]3c3ccccc3)n2)c1 28064487 MZNIODFXJNPKGM-OAQYLSRUSA-N 447.585 6.245 0 50 IKAA O=C1C2[C@@H](c3ccccc3)N[C@@H](c3ccccc3)C1[C@H](c1ccccc1)N[C@@H]2c1ccccc1 44544527 ITTQAMYBEGYMAS-FTHDWXFLSA-N 444.578 5.960 0 50 IKAA biogenic CC1(C)CC(O)=C[C@@]2(C1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccco3)=NN12 100720638 UYTFVWTXOWFVPB-UWJYYQICSA-N 429.314 5.544 0 50 IKAA c1ccc(Cn2c(CN3CCCC3)nnc2SCCCc2cncc3ccccc23)cc1 170597162 JQHIIVQVJSTTJF-UHFFFAOYSA-N 443.620 5.195 0 50 IKAA COc1ccc([C@H](C(C)C)N2CC(O)=C(c3nc(-c4ccccc4)cs3)C2=N)cc1OC 252571834 YOKWQFVGOWWNSM-QHCPKHFHSA-N 449.576 5.787 0 50 IKAA CO[C@@H]1CC[C@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@]5(CN(C)C6(CCN(C)CC6)O5)[C@]4(C)CC[C@H]32)C1 1772492805 YKZPJVAZIXEHHB-UKODUZQGSA-N 442.688 5.087 0 50 IKAA N=C(O)OC[C@@H](OC(=O)c1cc(C2CC2)nc2c1cnn2C1CCCCC1)c1ccccc1 1875260848 VSHFOURCIGZHAY-JOCHJYFZSA-N 448.523 5.221 0 50 IKAA CCCCCC[C@](C)(CC)C(=O)NC1C[C@@H]2CN(c3ncnc4c3SCCC4)C[C@H]2C1 1875337250 UWLOVQKLXGPZCP-RRQZXNHTSA-N 444.689 5.233 0 50 IKAA CC[C@H](C)C[C@@H](C)C(=O)N1CCCC2(CCN(c3cc(C)nc([C@@H](C)CC)n3)CC2)C1 1875338101 NOJCCIBARIAQMJ-PCCBWWKXSA-N 428.665 5.580 0 50 IKAA Cc1cccc2c1[C@H](C)C[C@@H]2CC(=O)Nc1cccc(-c2nc3ccc(Cl)cc3[nH]2)c1 1875353292 ZHWSNLOUBHWBAI-SJLPKXTDSA-N 429.951 6.811 0 50 IKAA O=C(NC1CCCC1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Cl)c(Cl)c1)N2 674668 SEYULWWBUUIQEV-GOEBONIOSA-N 447.288 5.523 0 50 IKAA Cc1cccc(C(=O)Nc2cccc(Oc3ccc4c(c3)C(=O)N(c3ccccc3)C4=O)c2)c1 1120845 HTQXXHJHHAMJLK-UHFFFAOYSA-N 448.478 5.840 0 50 IKAA O=C(OCc1ccc(Cl)cc1Cl)c1ccc(-c2nnc(-c3ccccc3)o2)cc1 2079534 BYNKAGDKWLBJCD-UHFFFAOYSA-N 425.271 6.067 0 50 IKAA CC1(C)C[C@@](C)(c2ccccc2)c2ccccc2N1C(=O)CSc1nc2ccccc2o1 2092453 WTSUOGGBQYDNBR-MHZLTWQESA-N 442.584 6.441 0 50 IKAA c1ccc(C2=C(c3ccccc3)C(c3ccccc3)C(c3ccccc3)=C2c2ccccc2)cc1 2539464 YGLVWOUNCXBPJF-UHFFFAOYSA-N 446.593 9.006 0 50 IKAA in-vitro CC[C@@H](NC(=O)c1cc2nc(C3CC3)cc(C(F)F)n2n1)C12CC3CC(CC(C3)C1)C2 8326969 XPHQYQCSUJVFEB-XHCQPMFESA-N 428.527 5.269 0 50 IKAA CCc1ccc([C@@H](C)NCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)cc1 8454419 FAQDEOCBZPQXSL-CQSZACIVSA-N 444.398 5.424 0 50 IKAA Clc1ccc([C@H]2Nc3ccccc3C(c3ccccc3)(c3ccccc3)O2)cc1Cl 8855107 UPEITDLQTROXHQ-VWLOTQADSA-N 432.350 7.426 0 50 IKAA Cc1ccsc1C(=O)N(Cc1ccc(OCc2cccc(F)c2)cc1)C[C@@H]1CCCO1 12038010 LIZIFQIBULXDDE-QHCPKHFHSA-N 439.552 5.596 0 50 IKAA COc1ccc(-n2cc(CN[C@@H]3CCOC(C)(C)C3)c(-c3ccccc3Cl)n2)cc1 12298955 BDBPMAOPEIXVLB-GOSISDBHSA-N 425.960 5.249 0 50 IKAA CCc1ccc(CN(C)C(=O)CCc2nnc(C3(c4ccc(Cl)cc4)CCC3)o2)cc1 12442514 LWOBYBFNDSVFPB-UHFFFAOYSA-N 437.971 5.347 0 50 IKAA Cc1ccc(C(=O)Nc2cccc(-c3nc(CNC(=O)CC4=CCCCC4)c(C)o3)c2)s1 12571762 DCCAQCZQNKQBGN-UHFFFAOYSA-N 449.576 5.779 0 50 IKAA Cc1nnc(SCC(=O)N2CCc3c([nH]c4ccccc34)[C@H]2C2CCCCC2)s1 12576039 VYVWCJLGVJLLOK-OAQYLSRUSA-N 426.611 5.126 0 50 IKAA COc1ccccc1-c1cc(C(F)(F)F)c2c(C)nn(Cc3ccccc3Cl)c2n1 20605266 RSMBHSYRHKMCIC-UHFFFAOYSA-N 431.845 6.136 0 50 IKAA COc1cc(-c2ccc(SC)cc2)cc2c1OCCN(Cc1ccc(NC(C)=O)cc1)C2 64166847 HTTFRTNIRKPGQB-UHFFFAOYSA-N 448.588 5.437 0 50 IKAA Cc1ccc(NC(=O)N[C@H](c2ccc(Cl)cc2)c2cccc(-c3ccccc3)c2)cc1 1875318876 XYNMAHSHELSWKA-AREMUKBSSA-N 426.947 7.227 0 50 IKAA O=C(NCC(=O)c1ccccc1C(F)(F)F)c1ccc(Oc2cccc(Cl)c2)cc1 1875343167 SFEXBULLEKXTKH-UHFFFAOYSA-N 433.813 5.764 0 50 IKAA CC(C)c1ccccc1S(=O)(=O)NC(=O)[C@@H](C)c1ccc(-c2ccccc2Cl)cc1 1875343588 OBVYBCUUKHZOFG-KRWDZBQOSA-N 441.980 5.739 0 50 IKAA Cc1cc(O)c(C2=Nc3ccccc3S[C@@H](c3ccc(Cl)c(Cl)c3)C2)c(=O)o1 875053 FRYJWMMCQWSLEW-LJQANCHMSA-N 432.328 6.319 0 50 IKAA Cc1ccc(CN2C(=O)[C@](O)(CC(=O)c3ccc(C)s3)c3cc(Cl)ccc32)cc1 1070284 SQDZJOOWIRXVTD-QHCPKHFHSA-N 425.937 5.026 0 50 IKAA CCC(=O)N(c1ccc(OC)c(OC)c1)c1nc(-c2ccc(Cl)cc2)c(CC)s1 1140692 BHKNUNPUTFKTMI-UHFFFAOYSA-N 430.957 6.118 0 50 IKAA Cc1ccc(NC(=O)c2cnn(-c3ccccc3)c2NC(=O)c2ccccc2Cl)cc1C 1188369 MCSMSOYZZBLLFC-UHFFFAOYSA-N 444.922 5.647 0 50 IKAA Cc1cc2ncn(C[C@@H](O)COc3ccc4ccccc4c3Br)c2cc1C 1215646 RVTIYJVWGJKANT-QGZVFWFLSA-N 425.326 5.009 0 50 IKAA COc1ccc(-n2nc3cc(C)c(NC(=O)C(c4ccccc4)c4ccccc4)cc3n2)cc1 1220412 ZULBAZPOFSSTNO-UHFFFAOYSA-N 448.526 5.508 0 50 IKAA CCCCOc1c(I)cc(CNCc2ccccc2)cc1OCC 2863709 NLIDTFDKMZUKCO-UHFFFAOYSA-N 439.337 5.159 0 50 IKAA CN(C)c1ccc(Sc2nnc(NC(=O)Nc3ccc(Cl)cc3Cl)s2)cc1 2977597 UMDMZZZCJHLNGU-UHFFFAOYSA-N 440.381 5.706 0 50 IKAA Cc1c(Cl)cccc1NC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1 2978980 PNWUXJCECYFQFW-UHFFFAOYSA-N 449.359 5.136 0 50 IKAA FC(F)(F)c1cccc(Nc2ccc3nnc(-c4ccc(Br)cc4)n3n2)c1 2983176 ADUOHVMZVZGIEI-UHFFFAOYSA-N 434.219 5.316 0 50 IKAA COc1cc2c(cc1NC(=O)c1ccccc1I)oc1ccccc12 3567045 PSDKWQSKBMTCHZ-UHFFFAOYSA-N 443.240 5.452 0 50 IKAA CC1(C)C[C@@H](NC(=S)Nc2ccccc2)C[C@](C)(CNC(=S)Nc2ccccc2)C1 8846829 LOOAQHXYFFVKPS-YKSBVNFPSA-N 440.682 5.545 0 50 IKAA Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)Cc1nc(-c2ccc(Cl)cc2)no1 9410645 QCYLLYBAEQAECD-UHFFFAOYSA-N 443.290 5.279 0 50 IKAA COc1ccc(OC)c([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4cccs4)=NN32)c1 12196358 GVAILLQFWRPENC-AVRDEDQJSA-N 426.925 5.661 0 50 IKAA CCOc1ccc(C2=NN(c3cccc(Br)c3)[C@H](c3cccs3)C2)cc1 13562822 CSCWVZRQWOZYAT-FQEVSTJZSA-N 427.367 6.265 0 50 IKAA O=C(Nc1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1)c1cc2ccccc2o1 13946305 FWUSOAHMEVEACN-UHFFFAOYSA-N 446.915 6.806 0 50 IKAA O=C(CCN1Cc2ccccc2O[C@H](c2ccccc2)C1)N1CCCC[C@@H]1c1nccs1 14991941 UOIYYTHRBJOCPP-VWNXMTODSA-N 447.604 5.223 0 50 IKAA O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1c1ccc(Oc2ccc(-c3ccccc3)cc2)cc1 239164984 NHCHWNYBGKLJJE-OGUPRHQYSA-N 433.507 5.703 0 50 IKAA CCSc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2ccccc2F)cc1 823426587 ACKQWYKURICBFR-UHFFFAOYSA-N 431.536 5.720 0 50 IKAA CCOC(=O)c1c(NC(=O)c2cccs2)sc(C(=O)Nc2cccc(Cl)c2)c1C 706319 RHTAQBOMRCARBI-UHFFFAOYSA-N 448.953 5.453 0 50 IKAA CCOC(=O)c1c(NC(=O)c2cc(Br)ccc2Cl)sc(C(C)=O)c1C 1054339 UAVBRQVZNDPDRO-UHFFFAOYSA-N 444.734 5.104 0 50 IKAA CC(C)c1ccc(NC(=O)c2cnn(-c3ccccc3)c2NC(=O)c2ccccc2F)cc1 1081002 RJBCTRVYBFGWKB-UHFFFAOYSA-N 442.494 5.639 0 50 IKAA COc1ccccc1-c1c(C(F)(F)F)oc2cc(OCc3ccccc3C)ccc2c1=O 1915197 ONPRPZWHFFEZHB-UHFFFAOYSA-N 440.417 6.375 0 50 IKAA biogenic CCOC(=O)c1cc(C(=O)Nc2cccc(C(F)(F)F)c2)n2cnc(-c3ccco3)cc12 2529480 RBABHJKHYVDURL-UHFFFAOYSA-N 443.381 5.042 0 50 IKAA O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)c1ccc2c(c1)CCCC2 2999528 JGNMSYMVPHDNDY-UHFFFAOYSA-N 425.557 5.788 0 50 IKAA CC(C)OC(=O)c1c(NC(=O)c2ccc(Br)o2)sc2c1CCCCC2 8431050 FVNUPGYGBNQMMD-UHFFFAOYSA-N 426.332 5.190 0 50 IKAA Cc1ccccc1-c1noc(CSc2nnc(-c3ccncc3)n2-c2ccc(F)cc2)n1 8583988 GFBUIYFWWYPBMS-UHFFFAOYSA-N 444.495 5.119 0 50 IKAA CCc1ccc(N2C(=O)[C@H]3Cc4c([nH]c5ccccc45)[C@H](c4ccccc4)N3C2=S)cc1 9972893 ARBHSBYZRDRHTI-NOZRDPDXSA-N 437.568 5.378 0 50 IKAA O=C(c1cn(C(c2ccccc2)c2ccccc2)nn1)N1CC[C@@H](c2ccccc2Cl)C1 11717510 ZHRCWVXWRJFYFZ-OAQYLSRUSA-N 442.950 5.199 0 50 IKAA CC(=O)Nc1ccccc1-c1nc(CNC(=O)C2(c3ccccc3)CCCCC2)c(C)o1 12098607 YSBJAZKYAHSERQ-UHFFFAOYSA-N 431.536 5.127 0 50 IKAA COc1ccccc1[C@H]1c2[nH]c3ccccc3c2CCN1C(=O)c1csc(C(C)=O)c1 12387414 WQAZKFAESABZSL-DEOSSOPVSA-N 430.529 5.229 0 50 IKAA COc1ccc(CN2CCC[C@@H](CCC(=O)Nc3cc(Cl)ccc3OC)C2)cc1C 12437693 UEBKEODAAMTWSQ-SFHVURJKSA-N 430.976 5.297 0 50 IKAA c1ccc(Oc2ccc(-c3nc(-c4ccc5c(c4)OCO5)[nH]c3-c3ccccc3)cc2)cc1 15685865 GKKVEPIZWSJUBE-UHFFFAOYSA-N 432.479 6.932 0 50 IKAA O=C(NCCSCc1ccco1)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 16478897 MZNQFTHPVRPGFD-UHFFFAOYSA-N 448.632 5.398 0 50 IKAA COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)N(Cc1ccc(C(C)C)cc1)CC2 19732673 LAOABSDSDXASJZ-MHZLTWQESA-N 435.995 6.628 0 50 IKAA CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)[C@@H]1[C@H]([Si](C)(C)C)C1(c1ccccc1)c1ccccc1 169828964 UYFKPUBFKFZHOF-FFXRMZKPSA-N 448.723 7.315 0 50 IKAA Cc1cnc(NC(=O)Cn2c(COc3ccccc3)nc3ccccc32)nc1-c1ccccc1 241470647 NWVIPLMZTKYCMK-UHFFFAOYSA-N 449.514 5.019 0 50 IKAA C[C@]12C(=O)N(CCC3=CCCCC3)C(=O)[C@@H]1[C@@H](c1ccccc1)C=C[C@H]2c1ccccc1 245238285 IRKARXPTWCTTMK-DAMQTCOWSA-N 425.572 6.006 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)CC[C@H](C)C(C)C)[C@H]3CC[C@@H]2C1 257355824 CVXQLNHSKSSFSQ-PMQYALJXSA-N 444.744 8.285 0 50 IKAA CC(C)[C@H](C(=O)O)N(Cc1cccc(F)c1)C(=O)OCC1c2ccccc2-c2ccccc21 390715753 CJBWENONPIDFQS-RUZDIDTESA-N 447.506 5.686 0 50 IKAA CCCCc1cc(=O)oc2c1cc(Cl)c1oc(-c3ccc(OC)cc3)c(CC(=O)O)c12 1848443455 TWHQANHTHQCNTA-UHFFFAOYSA-N 440.879 5.838 0 50 IKAA COc1ccc(C(=O)NCc2cn(-c3ccccc3)nc2-c2ccc(OC)c(Cl)c2)cc1 1857799592 MWIIFJCYCSGMKE-UHFFFAOYSA-N 447.922 5.140 0 50 IKAA Cc1ccc(-c2cc(C(=O)NCc3ccc(Oc4ccc(C(C)C)cc4)cc3)no2)cc1C 2050025184 YJLPIFKBSBHLCR-UHFFFAOYSA-N 440.543 6.804 0 50 IKAA Nc1c(C(=O)N[C@@H](c2ccc3c(c2)CCO3)c2cc(Cl)ccc2Cl)ccc(F)c1F 2325825574 VRWVDDDCZPBYCA-NRFANRHFSA-N 449.284 5.308 0 50 IKAA Cc1cc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)c(C)cc1Br 2325869764 ZYLCWYVQGLVWBG-UHFFFAOYSA-N 444.394 5.457 0 50 IKAA COc1cc(CNc2ccc(NC(C)=O)cc2)ccc1OCc1ccc(F)cc1Cl 624232 TVKOMCUBMSTVAC-UHFFFAOYSA-N 428.891 5.637 0 50 IKAA COc1ccc([C@@H]2[C@@H](Oc3ccc(Cl)cc3C)C(=O)N2c2ccc(F)cc2)cc1OC 720687 GNKVHPRDURDAKZ-DHIUTWEWSA-N 441.886 5.340 0 50 IKAA COc1cc(OC)cc(C(=O)Nc2ccc(NC(=O)c3cc4ccccc4o3)c(C)c2)c1 1067894 SPPHFGUGJFDKPV-UHFFFAOYSA-N 430.460 5.263 0 50 IKAA COc1ccc(-c2cc(C(=O)NCc3ccc(Cl)cc3)c3ccccc3n2)c(OC)c1 1116520 VZAKCYAEAALURI-UHFFFAOYSA-N 432.907 5.502 0 50 IKAA COc1cc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)ccc1NC(=O)c1ccco1 1218748 ZFSKLOUPPQMLQK-UHFFFAOYSA-N 436.851 5.706 0 50 IKAA CCc1cc(C(=O)Nc2sc3c(c2C(=O)OC)CC[C@H](c2ccccc2)C3)cs1 2105093 NZEICZBRXVEPDO-HNNXBMFYSA-N 425.575 5.683 0 50 IKAA O=C(Nc1ccccc1C(=O)Nc1nc2ccccc2s1)c1ccc(Cl)cc1Cl 2376350 UJINYNQGKPUNRW-UHFFFAOYSA-N 442.327 6.108 0 50 IKAA CC(C)(C)OC(=O)n1cc(I)c2c(OCc3ccccc3)cccc21 2563785 FPBWYSDCTPHCSY-UHFFFAOYSA-N 449.288 5.608 0 50 IKAA O=C(Nc1ncn(Cc2ccccc2)n1)c1ccc(COc2ccc(Cl)cc2Cl)o1 2796288 PZZUYXVOWKZMGI-UHFFFAOYSA-N 443.290 5.058 0 50 IKAA O=C(c1ccccc1)[C@H]1Oc2ccc(Br)cc2[C@H]2CC(c3cccs3)=NN12 15224458 SGTFEGFRXLHQGV-DYESRHJHSA-N 439.334 5.263 0 50 IKAA COc1cccc(C(=O)c2cc(C(C)=O)c3cc(-c4ccc(-c5ccccc5)cc4)ncn23)c1 19800653 ZSUQHDCONOZNAD-UHFFFAOYSA-N 446.506 6.111 0 50 IKAA Cc1ccc(C(=O)[C@@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccccc4)=NN23)cc1 19893291 GZYJBBTUDLJBBG-URXFXBBRSA-N 437.326 6.054 0 50 IKAA CCc1ccc(-c2cc(C(F)(F)F)c3c(C)nn(-c4ccc(C(=O)O)cc4)c3n2)cc1 20604412 RRHUOYNUMJOELV-UHFFFAOYSA-N 425.410 5.675 0 50 IKAA COc1ccc(C2=C[C@@H](c3ccccc3Cl)n3nc(-c4ccc(Cl)cc4)nc3N2)cc1 100817217 QWEXDKDKSIRARK-QFIPXVFZSA-N 449.341 6.317 0 50 IKAA COc1cccc2c1P(C(C)(C)C)[C@H]([C@@H]1Oc3cccc(OC)c3P1C(C)(C)C)O2 140762309 KVPCVNGTJXEQKH-WWJCJQDFSA-N 446.464 5.652 0 50 IKAA COc1cccc(-c2noc(CC3CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)n2)c1 169754820 LBAZLOJBUKYBQD-UHFFFAOYSA-N 433.552 5.138 0 50 IKAA CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)[C@H]3C[C@H]3c3ccccc3)c2C(=O)OC)C1 239306247 GPUFBDGDSHCGJK-NEWSRXKRSA-N 425.594 5.818 0 50 IKAA COc1ccc(OC)c(C2=NN(C(=O)c3ccccc3Cl)[C@H](c3cccc(F)c3)C2)c1 241409063 NEHPXGSYLAOKRI-QFIPXVFZSA-N 438.886 5.488 0 50 IKAA COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2S(=O)(=O)c2ccccc2C)cc1 253429705 UMUWBTSSIZIGCV-QFIPXVFZSA-N 440.952 5.197 0 50 IKAA FC(F)(F)c1cccc(-c2noc(-c3cc4n(n3)C[C@H](c3ccc(Cl)cc3)OC4)n2)c1 263617285 NBKOUFWCOKLAFU-GOSISDBHSA-N 446.816 5.544 0 50 IKAA CC1=C2C=C(Cl)C(c3ccccc3)=[N+]2[B-](F)(F)n2c1cc(Cl)c2-c1ccccc1 1875352462 HYTGCKDKCVIZLV-UHFFFAOYSA-N 427.090 6.414 0 50 IKAA CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1 1066025 AUDBPYMSSNCCSM-UHFFFAOYSA-N 443.330 6.042 0 50 IKAA COc1ccc(-c2nc3cc(NC(=O)c4sc5ccccc5c4Cl)ccc3o2)cc1 1185147 LWIYUDFUAMACTJ-UHFFFAOYSA-N 434.904 6.624 0 50 IKAA C[C@@H](Sc1ncnc2sc3c(c12)CCCC3)C(=O)Nc1ccc(Br)cc1 1789815 GPTZDXFLKGIAJR-LLVKDONJSA-N 448.411 5.452 0 50 IKAA COc1ccccc1[C@H](CCNCc1ccc(OC(C)C)cc1)c1ccc2c(c1)OCO2 2133807 VYGPHQDHZIAWRN-HSZRJFAPSA-N 433.548 5.523 0 50 IKAA biogenic CCCCc1ccc2nc(NC(=O)c3ccccc3I)sc2c1 2838505 YTVDZZYBLXPPGB-UHFFFAOYSA-N 436.318 5.496 0 50 IKAA CSc1ccccc1NC(=O)[C@H](C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 2840579 YBNSCBSPZJSWNZ-ZDUSSCGKSA-N 449.523 6.004 0 50 IKAA O[C@H](c1ccccc1)c1nnc(SCc2c(Cl)cccc2Cl)n1-c1ccccc1 2879032 ZKYSQAPFMLNIAS-HXUWFJFHSA-N 442.371 5.948 0 50 IKAA COc1cc(NC(=S)NCCC(c2ccccc2)c2ccccc2)c(OC)cc1Cl 8682384 UBNMTCZOZUIUHM-UHFFFAOYSA-N 440.996 5.866 0 50 IKAA aggregator COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)c1cc2ccccc2o1 9226437 CTWHBSJEFDWNKL-UHFFFAOYSA-N 426.472 6.625 0 50 IKAA CSc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2cnc(SC)nc2)cc1 15067278 VGQVBXMOUVGVIS-QHCPKHFHSA-N 432.618 5.549 0 50 IKAA CCOC(=O)c1c(NC(=O)Cc2ccc(OCC)cc2)sc2cc(C(C)(C)C)ccc12 19630289 JBCQVESBZCVLCI-UHFFFAOYSA-N 439.577 5.955 0 50 IKAA COc1ccccc1[C@H]1c2[nH]c3ccccc3c2CCN1Cc1ccc(NC(C)=O)s1 19770583 HKAMHGCIIKWODY-VWLOTQADSA-N 431.561 5.344 0 50 IKAA COc1cccc(CC[C@]2(O)CCC[C@@H]3[C@@H]2CCC[C@@]3(O)CCc2cccc(OC)c2)c1 25692038 IPWGEHIMZTUZSY-JUDWXZBOSA-N 438.608 5.332 0 50 IKAA Cc1ccc(C(=C2[C@H]3C=C[C@H]2[C@H]2C(=O)N(Cc4ccccc4)C(=O)[C@H]32)c2ccc(C)cc2)cc1 100999578 SRFOTTJWRPTJKS-WPUBFDFZSA-N 445.562 5.723 0 50 IKAA COc1cc(OC)cc(C2=NN(C(=O)c3ccccc3Cl)[C@H](c3ccccc3F)C2)c1 170615708 XIMLBHCBMOZEAZ-QHCPKHFHSA-N 438.886 5.488 0 50 IKAA C[C@@H]1[C@@H](NC(=O)COc2ccc3c(=O)c(Oc4ccc(F)cc4)coc3c2)CCC[C@H]1C 224762877 BZRSUEVHRVRBST-XFQAVAEZSA-N 439.483 5.044 0 50 IKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4CC5(CC[C@]4(C)[C@@H]3CC[C@@]12C)OCCO5 257347389 GPAYFLROALHUFV-HYFYGOSNSA-N 428.701 7.771 0 50 IKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@@H]4CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]4(C)CC[C@H]32)C1 257355819 CVXQLNHSKSSFSQ-CTHNFYPFSA-N 444.744 8.285 0 50 IKAA Cc1ccc2oc(-c3ccc(C=Cc4ccc(-c5nc6cc(C)ccc6o5)cc4)cc3)nc2c1 1857775706 OKEZAUMKBWTTCR-UHFFFAOYSA-N 442.518 8.090 0 50 IKAA O=C(c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1)N1CCCCCC1 979090 HONQOBCIJKZBQT-UHFFFAOYSA-N 448.588 5.098 0 50 IKAA S=C(NC1c2ccccc2Oc2ccccc21)NC1c2ccccc2Oc2ccccc21 1095048 ZBMUJDZWWIGRPZ-UHFFFAOYSA-N 436.536 6.241 0 50 IKAA O=S(=O)(Nc1ccc(CSc2ccccc2)cc1)c1ccc(Br)s1 1129367 OSLJZXRWXBTYSW-UHFFFAOYSA-N 440.409 5.604 0 50 IKAA COc1cc(NC(=O)c2ccc(Cl)c(Cl)c2)c(OC)cc1NC(=O)c1ccccc1 1149949 RAAAPWBHQBVXJX-UHFFFAOYSA-N 445.302 5.515 0 50 IKAA CC(=O)S[C@@H](CC(=O)c1ccccc1)c1cn(-c2ccccc2)nc1-c1ccc(C)cc1 1168202 NVTRBEREWPIMKL-SANMLTNESA-N 440.568 6.442 0 50 IKAA COc1ccc(CSc2nnc(SCC(=O)Nc3ccc(C)c(C)c3)s2)cc1 1474816 JQDPLOFTEFJMDR-UHFFFAOYSA-N 431.608 5.187 0 50 IKAA O=C(Nc1sc2c(c1C(=O)Nc1ccc(Cl)cc1)CCCC2)c1ccccc1Cl 2062094 YOQAVVPTIQGOGS-UHFFFAOYSA-N 445.371 6.438 0 50 IKAA O=C(O)C[C@@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 2385794 MLWHGLZHUJARIA-OJLWIZQOSA-N 427.500 5.472 0 50 IKAA COc1cc2ccccc2cc1C(=O)Nc1cccc(-c2nc3cc(C)cc(C)c3o2)c1C 2869236 JNOLJEQVCBPUHR-UHFFFAOYSA-N 436.511 6.834 0 50 IKAA Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2cccc(C(F)(F)F)c2)ccc1C 2871191 UQKUGXRHRPXEEU-UHFFFAOYSA-N 448.466 5.375 0 50 IKAA COc1ccccc1[C@@]1(C)CCc2oc3ccc(Br)cc3c2-c2oc(C)cc21 2912577 HIBPBUBEGJPNLM-XMMPIXPASA-N 437.333 7.025 0 50 IKAA biogenic C[C@H]1[C@@H](O)CC[C@H]2[C@]3(C)CC[C@@]4(C)[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@]4(C)[C@H]3CC[C@@]21C 6067010 XCDQFROEGGNAER-PFOIMGGJSA-N 428.745 8.249 0 50 IKAA biogenic,in-vitro Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CN1CCC([C@H](C)N2CCOCC2)CC1 12478980 CXMSCLBRCASJEM-NRFANRHFSA-N 445.607 5.250 0 50 IKAA COc1ccc(CNc2nc(C)c(-c3ccn(Cc4ccccc4F)n3)s2)cc1OC 14995549 RSINKGSMXIDHGM-UHFFFAOYSA-N 438.528 5.132 0 50 IKAA Fc1ccc(-n2nc(C3CC3)c3c(C(F)F)cc(-c4cccc5ccccc45)nc32)cc1 20603173 VBSGENPCVJNAPA-UHFFFAOYSA-N 429.445 7.195 0 50 IKAA CC(C)(CCCOc1ccc(OCCCC(C)(C)C(=O)O)c(-c2ccccc2)c1)C(=O)O 25983077 RPGQBVHHFQUGBU-UHFFFAOYSA-N 442.552 5.893 0 50 IKAA O=C(c1ccccc1)C(C(=O)c1ccccc1)C(C(=O)c1ccccc1)C(=O)c1ccccc1 100697887 QPKVOOSJCFCEGP-UHFFFAOYSA-N 446.502 5.750 0 50 IKAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)C3=CC[C@]21C 254857535 CWNZOPLFCKPLLI-XTJFTWSPSA-N 428.613 6.007 0 50 IKAA O=C(Nc1nc(-c2ccc(F)cc2F)cs1)c1cc(-c2cccs2)nc2ccccc12 1114614 LMVRQMAUFNOINN-UHFFFAOYSA-N 449.507 6.617 0 50 IKAA O=C(Nc1ccccc1)c1oc2ccccc2c1NC(=O)c1sc2ccccc2c1Cl 1119601 CIXNCGBGPVIZQC-UHFFFAOYSA-N 446.915 6.806 0 50 IKAA COc1ccc(C(=O)Nc2sc(C)c(-c3ccc(C)cc3C)c2C(=O)OC(C)C)cc1 2107718 IJWDEFXDBVDCDY-UHFFFAOYSA-N 437.561 6.166 0 50 IKAA Cc1cccc(C(C)C)c1NC(=O)c1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1 2851771 MAYVNFRJPZBGSX-UHFFFAOYSA-N 436.577 5.337 0 50 IKAA CCOc1ccc(-c2cc(C(=O)NCc3ccc(OC)c(OC)c3)c3ccccc3n2)cc1 2867806 CINKLLISKZFIJB-UHFFFAOYSA-N 442.515 5.248 0 50 IKAA Cc1nnc(Nc2ccc3c(c2)nc2n3CCN([C@@H](C)c3ccccc3)C2)c2ccccc12 9408893 HKJFLXORILOVQX-IBGZPJMESA-N 434.547 5.608 0 50 IKAA O=C(N[C@@H]1CCCc2ccccc21)c1cc(-c2ccco2)nc2onc(-c3ccccc3)c12 13641479 CLWOZWWXCRGRPA-OAQYLSRUSA-N 435.483 5.957 0 50 IKAA CCCCN(CCCC)C[C@@H](O)c1cc(-c2ccc(Cl)cc2)nc2cc(Cl)ccc12 17301218 XZINJFBYGWCMQT-RUZDIDTESA-N 445.434 7.144 0 50 IKAA O=C(CCC(=O)[C@H](C(=O)c1ccccc1)c1ccccc1)Nc1cccc(C(F)(F)F)c1 100721456 MVPAKGDNDXQWHM-HSZRJFAPSA-N 439.433 5.660 0 50 IKAA Cc1cnc(-c2cccc(NC(=O)N3CCCC[C@@H]3c3ccc(C(F)(F)F)cc3)c2)o1 170623354 SMQKNDPASAQHMN-HXUWFJFHSA-N 429.442 6.428 0 50 IKAA Cc1nc(-c2c[nH]c(C(=O)N(C)CC3(c4ccc(Br)cc4)CC3)c2)cs1 170638083 JFACWABMGIEYKB-UHFFFAOYSA-N 430.371 5.013 0 50 IKAA COc1ccc(C2=NN(C(=S)Nc3ccccc3)[C@@H](c3cnc4ccccc4n3)C2)cc1 225508058 OXBUKYWIJPVXNL-XMMPIXPASA-N 439.544 5.187 0 50 IKAA CC(C)(CCCNC(=O)OC(C)(C)C)NC(=O)c1[nH]c2ccc(Cl)cc2c1Cl 253419834 FQIQVEAPFMLWMW-UHFFFAOYSA-N 428.360 5.288 0 50 IKAA O=C1S/C(=C\c2ccccc2OCc2ccccc2Cl)C(=O)N1CN1CCCCC1 334163162 NCQXQLVBCUXYNH-STZFKDTASA-N 442.968 5.399 0 50 IKAA CCc1cc2c(-c3ccccc3)cc(=O)oc2c(-c2ccno2)c1OCc1ccc(C)cc1 823508208 IATNYYYZMFCMLR-UHFFFAOYSA-N 437.495 6.565 0 50 IKAA CC[C@@H](C)Cc1c(C)sc2nc(SCc3cc(=O)oc4cc(O)ccc34)nc(O)c12 1307282942 YTGFKNAOKRBAST-LLVKDONJSA-N 442.562 5.398 0 50 IKAA COc1ccc(C(=O)CSc2nnc(-c3ccc(C)cc3)n2-c2ccc(OC)cc2)cc1 622722 XVDDHZODZDRTJB-UHFFFAOYSA-N 445.544 5.235 0 50 IKAA CSc1ccc(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)cc1 641775 HXOZSBRYJWVIPQ-UHFFFAOYSA-N 425.120 5.973 0 50 IKAA Cc1cc(NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccc(Br)cc23)no1 659444 LAHCSKFDEXBJKB-UHFFFAOYSA-N 442.700 5.866 0 50 IKAA Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc(Br)cc2)cc1 1176365 SGYXNORAFHJWKX-UHFFFAOYSA-N 432.321 5.863 0 50 IKAA Fc1ccc(-c2csc3ncnc(N4CCN(C/C=C/c5ccccc5)CC4)c23)cc1 1745219 ITPRPVCAZJHNSL-QPJJXVBHSA-N 430.552 5.333 0 50 IKAA Cc1ccc(-n2sc3c(c2=S)-c2cc(C)ccc2N(Cc2ccccc2)C3(C)C)cc1 2069166 RELCSQGNUZBTSH-UHFFFAOYSA-N 442.653 7.807 0 50 IKAA Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)OCc3c(Cl)cccc3Cl)cc2)cc1 2845065 JWCWYJVNSJFOFS-UHFFFAOYSA-N 449.355 5.633 0 50 IKAA CCCc1cc(=O)oc2cc(OCC(=O)c3ccc(N4CCCC4)cc3)c(Cl)cc12 2857661 MOHNNKNEYCBTEM-UHFFFAOYSA-N 425.912 5.261 0 50 IKAA CN(c1ccccc1)c1ccc(/C=C2/N=C(c3cccc(Br)c3)OC2=O)cc1 2997943 QMIBCCNUJBEALX-KGENOOAVSA-N 433.305 5.562 0 50 IKAA COc1cc(NC(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)c(OC)cc1Cl 4142576 LFAVIIKPDYBSBQ-UHFFFAOYSA-N 432.907 6.133 0 50 IKAA CCc1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1 8743432 ZZYYWKRNEREKCX-UHFFFAOYSA-N 440.451 5.053 0 50 IKAA biogenic COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2ccncc2)cc1 9465158 BYTIUKYIBNXDOK-IFMALSPDSA-N 426.303 5.639 0 50 IKAA O[C@@H](c1cccnc1)c1ccc2c(c1)CN(Cc1ccc(-c3ccccc3Cl)o1)CCO2 12029107 VHBJQIODQZLBSG-AREMUKBSSA-N 446.934 5.471 0 50 IKAA COc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)CCc2cccs2)c1OC 12453456 GNQIQGXWKXTQOD-RUZDIDTESA-N 446.572 5.354 0 50 IKAA CN(Cc1cc2ccccc2s1)C(=O)CCc1nnc(CCc2c[nH]c3ccccc23)o1 12748704 FXXADLJHUIWQJG-UHFFFAOYSA-N 444.560 5.142 0 50 IKAA C[C@@H]1C(=O)[C@H](C)[C@H](c2cccc(Br)c2)N[C@H]1c1cccc(Br)c1 13154603 QLAGUGWBFPPFDV-FVEFGIFQSA-N 437.175 5.439 0 50 IKAA O=C(/C=C/c1cccs1)N(Cc1cccc(OC[C@@H]2CC=CCC2)c1)Cc1ccccn1 14994878 ISZYOFYFNNKWAG-JXVRESAISA-N 444.600 6.120 0 50 IKAA CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C[C@H]1c1ccco1 18153929 PBWAMMDVIMLGAN-FQEVSTJZSA-N 445.906 5.529 0 50 IKAA CC[C@@H](C)n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(OC(F)F)cc3)nc21 20604028 FEXQXCFYLBWCPE-SECBINFHSA-N 445.413 5.712 0 50 IKAA O=C1OC(c2ccc(Cl)cc2)=N/C1=C/c1cccc(OC(=O)c2ccc(Cl)cc2)c1 22276027 ZALIJQLIGUARTH-DEDYPNTBSA-N 438.266 5.557 0 50 IKAA CCN(CC)C(=S)SCC(=O)N1N=C(c2ccc(C)c(C)c2)C[C@@H]1c1ccccc1 45067811 ZRFZEQXRSWQQTN-JOCHJYFZSA-N 439.650 5.341 0 50 IKAA CCOc1ccc(Nc2nc(-c3cn4ncc(-c5ccccc5)c4nc3C)ns2)cc1 67630994 PNKYOLFZXCFHJN-UHFFFAOYSA-N 428.521 5.366 0 50 IKAA Cc1nn(-c2ccc(Nc3ccc(NC(=O)Nc4cc(F)cc(F)c4)cc3)nn2)c(C)c1C 72115874 ZXHHWRPJLAJRNU-UHFFFAOYSA-N 449.465 5.253 0 50 IKAA Cc1ccc(N2C(=O)[C@H]3C(c4ccccc4)(c4ccccc4)[C@]3(c3ccccc3)C2=O)cc1 100470913 MHIKHQCDLHOZJB-YZNIXAGQSA-N 429.519 5.422 0 50 IKAA C[C@@H](c1ccccc1)N1CC(=O)N(C(=O)OC(C)(C)C)[C@H]1c1c(Cl)cccc1Cl 201508045 SOLKOHWHUFSAHU-XOBRGWDASA-N 435.351 5.833 0 50 IKAA O=C(Nc1cccnc1OC(F)F)N[C@@H]1CCCCc2cc(Br)ccc21 1875319078 YOTWJCNCQSIRSX-CQSZACIVSA-N 426.261 5.035 0 50 IKAA Cn1cc(NC(=O)NC(C)(C)c2ccc(OCc3ccccc3)cc2)c(C(F)(F)F)n1 2325849780 AARKNLORGZUKCT-UHFFFAOYSA-N 432.446 5.075 0 50 IKAA Cc1cc(=O)oc2cc(O[C@@H](C)C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc12 935668 XGVTXHOPENQYJE-NSHDSACASA-N 425.790 5.180 0 50 IKAA Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=S)NC(=O)c1cccs1 1184196 HBNGWTGLJMOUDK-UHFFFAOYSA-N 427.938 5.645 0 50 IKAA O=C(Oc1c(Cl)cc(Cl)cc1Cl)C(=O)Oc1c(Cl)cc(Cl)cc1Cl 2168680 GEVPIWPYWJZSPR-UHFFFAOYSA-N 448.900 6.118 0 50 IKAA in-vitro Cc1onc(-c2ccccc2)c1C(=O)Nc1cnn(Cc2ccc(Cl)cc2Cl)c1 2759941 GNWSEDNUHJUTEN-UHFFFAOYSA-N 427.291 5.454 0 50 IKAA CCOc1ccc(CCNC(=O)CCc2cn(Cc3ccc(C)cc3)c3ccccc23)cc1 8589165 AUTKSXQQQDOISQ-UHFFFAOYSA-N 440.587 5.688 0 50 IKAA COc1ccccc1[C@@H]1CCCN1Cc1nc(-c2cc3c(cc2Cl)OCO3)oc1C 12453765 JSUYQPIJWVUBEY-IBGZPJMESA-N 426.900 5.378 0 50 IKAA O=C([C@H]1CC(c2cccc(Br)c2)=NO1)N(Cc1ccccc1)c1ccccc1 13961061 PKUKIWYYVDBZKN-JOCHJYFZSA-N 435.321 5.176 0 50 IKAA O=C(OC(c1ccccc1)c1ccccc1)c1cccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1 16267585 NEMLZQOZDWOTLD-ZEQRLZLVSA-N 437.495 5.089 0 50 IKAA CC1=C(C)C[C@@H](C(=O)Nc2sccc2C(=O)Nc2ccc(Cl)cc2)[C@H](C(=O)O)C1 17098229 CILRTPSCUCEWGO-IAGOWNOFSA-N 432.929 5.040 0 50 IKAA Cc1ccc2c(c1)c1c3n2CCCN(Cc2coc4ccc(Cl)cc4c2=O)[C@@H]3CCC1 22078070 DESGKTCCECPWDI-HSZRJFAPSA-N 432.951 5.993 0 50 IKAA CC(C)(Nc1ccccc1)c1nnnn1[C@@H](/C=C\c1ccc(Cl)cc1Cl)C(C)(C)C 22203842 GRCZQAAWAHSMGU-WXFJXSOESA-N 444.410 6.628 0 50 IKAA CCC[C@H]1Oc2c(Cl)cc(Cl)cc2[C@@H]2CC(c3ccc(Br)cc3)=NN21 25558653 ICVHYTCZBQRDJR-ZWKOTPCHSA-N 440.168 6.426 0 50 IKAA Clc1ccc2c(c1)[C@@H]1CC(c3ccco3)=NN1[C@@H](c1ccc(Br)cc1)O2 35109559 DDXKFBPRSRVTLC-FXAWDEMLSA-N 429.701 5.938 0 50 IKAA CCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H]([C@@H](C)CCCC(C)C)[C@]4(C)CC[C@H]32)C1 253498414 CCORPVHYPHHRKB-FENLLQQESA-N 442.728 8.350 0 50 IKAA biogenic CC(C)(C)OC(=O)N1CCOC[C@@H]1c1nc(-c2ccc(NC(=O)C(C)(C)C)cc2)cs1 328597652 IMGGMZZCKDWINN-GOSISDBHSA-N 445.585 5.103 0 50 IKAA C/C=C/C=C/[C@@H]1Cc2c(c(O)cc(O)c2-c2c(O)cc(O)c3c2C[C@H](/C=C/C=C/C)O3)O1 2332918071 DXVVLUUAFKQRHD-JBXNVTDHSA-N 434.488 5.048 0 50 IKAA CC(C)c1ccccc1NC(=O)CSc1nnc(COc2ccc3ccccc3c2)o1 1164847 CLDPPAUUBXVBIO-UHFFFAOYSA-N 433.533 5.656 0 50 IKAA O=C(Nc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1)c1ccc2c(c1)OCCO2 1168358 MLMWVFHCXJKKLA-UHFFFAOYSA-N 441.270 5.825 0 50 IKAA Cc1ccc(-n2c(SCc3ccc(Cl)cc3Cl)nc3ccccc3c2=O)cc1 1748703 ZRSHSWQIFMQSSZ-UHFFFAOYSA-N 427.356 6.293 0 50 IKAA CCc1c(C)sc(NC(=O)C2c3ccccc3Oc3ccccc32)c1C(=O)OC(C)C 2081981 FFALXKMIDHGEDF-UHFFFAOYSA-N 435.545 6.060 0 50 IKAA Cc1ccc(OC(F)F)c(NC(=S)Nc2nn(Cc3ccc(F)cc3)cc2Cl)c1 2728298 JVIIRFGZXZPIFH-UHFFFAOYSA-N 440.878 5.443 0 50 IKAA C[C@H](Oc1ccc(I)cc1)C(=O)Nc1c(Cl)cccc1Cl 2744405 UQTMOIYUXVHLHJ-VIFPVBQESA-N 436.076 5.004 0 50 IKAA CC[C@@H]1CCc2c(sc(NC(=O)[C@@H](CC)Oc3ccc(C)c(C)c3)c2C(=O)OC)C1 2777178 WUVXBKQJODUBRR-VQIMIIECSA-N 429.582 5.463 0 50 IKAA CCC(CC)C(=O)NCc1nc(-c2cccc(NC(=O)c3ccc(C)s3)c2)oc1C 12185508 GUJMGIKXUGLHGJ-UHFFFAOYSA-N 425.554 5.325 0 50 IKAA O=C(Nc1ccnn1C1CCN(Cc2ccccc2-c2ccco2)CC1)c1cccc(F)c1 12583655 BZFMOKMZQPPVON-UHFFFAOYSA-N 444.510 5.372 0 50 IKAA Cc1nn(-c2ccc(Nc3ccc(NC(=O)Nc4ccc(F)cc4)cc3)nn2)c(C)c1C 13009919 GIAHKDLAPFRWBU-UHFFFAOYSA-N 431.475 5.114 0 50 IKAA O=c1c2ccccc2nc(/C=C/c2ccc(Cl)cc2)n1-c1c(Cl)cccc1Cl 13801824 VEACORFRNSYZLZ-JLHYYAGUSA-N 427.718 6.516 0 50 IKAA COc1ccc(NC(=O)CC[C@H]2CCCN(C(=O)c3ccccc3SC)C2)cc1Cl 15075273 OHHBUJHPXXGBCW-MRXNPFEDSA-N 447.000 5.342 0 50 IKAA COc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3cccs3)nc21 20603269 QRFCHNGDWRDNBC-UHFFFAOYSA-N 435.452 5.199 0 50 IKAA CCOc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Br)cc4)=NN32)cc1 25558764 ISSZIJHQYGATBM-LADGPHEKSA-N 449.348 6.090 0 50 IKAA CCCCCOc1ccc(/C=c2/sc3nc(-c4ccc(C(C)(C)C)cc4)nn3c2=O)cc1 26687344 FUIAQFQHNYOZQY-OQKWZONESA-N 447.604 5.232 0 50 IKAA Clc1ccc([C@H](OCCCCN2CCN(c3nccs3)CC2)c2ccccc2)cc1 31332335 IYLFDARYHHAJTH-HSZRJFAPSA-N 442.028 5.505 0 50 IKAA COc1cccc2c1O[C@@H](c1ccccc1Cl)N1N=C(c3ccc(Cl)cc3)C[C@H]21 33690968 FQJQRHZXOKZFGR-OFNKIYASSA-N 425.315 6.244 0 50 IKAA Clc1ccc2c(c1)[C@@H]1CC(c3ccc4ccccc4c3)=NN1[C@@H](c1ccccc1Cl)O2 34701664 VVAKELWTLYPLHW-AZGAKELHSA-N 445.349 7.389 0 50 IKAA c1cc(CP(C2CCCC2)C2CCCC2)cc(CP(C2CCCC2)C2CCCC2)c1 71250994 OKNPJNSTEUHTOU-UHFFFAOYSA-N 442.608 9.421 0 50 IKAA CC(C)(C)c1ccc(C(Cl)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1 71782701 GEHKTUJXAZRMFB-UHFFFAOYSA-N 447.106 9.110 0 50 IKAA Cc1ccc(C2=NN3[C@H](C(=O)c4ccccc4)Oc4ccc(Br)cc4[C@H]3C2)cc1 100708163 VXNCYQATTAKWLC-QPPBQGQZSA-N 447.332 5.510 0 50 IKAA FC(F)(F)c1cc(NC(=S)N[C@H]2CCCC[C@@H]2N2CCCC2)cc(C(F)(F)F)c1 143073223 BSICYYMKFDEOFB-HOTGVXAUSA-N 439.469 5.418 0 50 IKAA COc1ccc(C2=NN3[C@H](c4ccccc4)Oc4ccc(Br)cc4[C@H]3C2)cc1 245380440 ZFVAGRNVSJGZSJ-GGAORHGYSA-N 435.321 5.700 0 50 IKAA COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2S(=O)(=O)c2ccccc2C)cc1 253429699 UMUWBTSSIZIGCV-JOCHJYFZSA-N 440.952 5.197 0 50 IKAA COc1ccc(-c2oc3c(c(C)cc4oc(=O)cc(-c5ccccc5)c43)c2CC(=O)O)cc1 1848443166 YALLCLVBDUCLLM-UHFFFAOYSA-N 440.451 5.817 0 50 IKAA Cc1nn(-c2ccccc2)cc1CNC(=O)Nc1ccc(OCc2ccccc2)c(F)c1 1875359168 WQUZOQGMWRSHJA-UHFFFAOYSA-N 430.483 5.221 0 50 IKAA O=C(c1ccc(Nc2nccs2)cc1F)N1CCC(Oc2ccc(Cl)cc2)CC1 2325822970 ZWHWUBSMBXEYTK-UHFFFAOYSA-N 431.920 5.363 0 50 IKAA Cc1cc(NC(=O)[C@@H](C)c2cn(C)c3ccccc23)n(-c2ccccc2C(F)(F)F)n1 2325842724 GTDMTFHLSRYSJH-HNNXBMFYSA-N 426.442 5.433 0 50 IKAA O=C(OCc1csc(-c2ccc3c(c2)OCO3)n1)C(F)(F)c1cccc2ccccc12 2325852400 DAXCAGMUFMLDOB-UHFFFAOYSA-N 439.439 5.527 0 50 IKAA O=C(Oc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1)c1ccccc1 946457 XHJZCOXNACJJLD-UHFFFAOYSA-N 437.245 5.567 0 50 IKAA biogenic COc1ccc(-n2nc3cc(C)c(NC(=O)c4cccc5ccccc45)cc3n2)cc1Cl 1166545 FDXYFTHSFVOREG-UHFFFAOYSA-N 442.906 5.796 0 50 IKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc3ccccc23)c2ccc(F)cc2)cc1 1220644 IEXBLIOZFGWXJE-UHFFFAOYSA-N 448.519 5.121 0 50 IKAA Cc1cc(C)nc(SCc2nnc(SC/C=C/c3ccccc3)n2-c2ccccc2)n1 2671296 CFMDVCOHGDKBDQ-FMIVXFBMSA-N 445.617 5.772 0 50 IKAA CC[C@@H]1CCc2c(sc3ncn4nc([C@H](C)Cn5nc(C(F)(F)F)cc5C)nc4c23)C1 2789995 BVUZSBSAIMTGHV-DGCLKSJQSA-N 448.518 5.181 0 50 IKAA CC[C@H](C)Oc1ccc(C(=O)NC(=S)Nc2ccc(N3CCCC3)c(Cl)c2)cc1 2836978 QAUUDOSQGXAUMG-HNNXBMFYSA-N 431.989 5.244 0 50 IKAA Cc1cccc(COc2cc(OCc3cccc(C)c3)c3c4c(c(=O)oc3c2)CCC4)c1 3179944 NLDFVWKFGZAIJE-UHFFFAOYSA-N 426.512 6.057 0 50 IKAA O=C(Cn1c(=O)nc(-c2ccccc2)c2cc(Cl)ccc21)Nc1ccc(F)c(Cl)c1 8592594 HDQXHQMYIGHZCZ-UHFFFAOYSA-N 442.277 5.148 0 50 IKAA O=C(Nc1ccc(-c2cn3cccnc3n2)cc1)c1cc(Br)ccc1Cl 8599729 CQKRGTOYFHLGHL-UHFFFAOYSA-N 427.689 5.065 0 50 IKAA COc1ccc([C@H]2NC(=O)NC(c3ccccc3)=C2c2ccc3ccccc3n2)cc1OC 9090912 RSZIVBFIHKXPIZ-AREMUKBSSA-N 437.499 5.174 0 50 IKAA COc1cc(-c2nc(CN3CCC[C@H](COc4cccc(F)c4)C3)c(C)o2)ccc1F 12304173 GCDVDDPGVLWSHL-KRWDZBQOSA-N 428.479 5.228 0 50 IKAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)NCCc1ccc(F)cc1 17096016 JLNDRQCSRWCPQU-UHFFFAOYSA-N 428.554 5.260 0 50 IKAA Cc1c(Cl)ccc2c(C(=O)NCc3cccs3)cc(-c3ccc4c(c3)OCO4)nc12 17100879 GYSBWSAIVSBIDY-UHFFFAOYSA-N 436.920 5.584 0 50 IKAA CCc1ccc(-c2cc(C(=O)N(C)Cc3cnn(C)c3C)c3cc(Cl)ccc3n2)s1 17103006 OBCFLCDBRQOQOX-UHFFFAOYSA-N 438.984 5.493 0 50 IKAA Cn1nccc1C(=O)Nc1sc2c(c1C(=O)Nc1cc(Cl)ccc1Cl)CCCC2 20427504 TYEJMJJUYWOQSO-UHFFFAOYSA-N 449.363 5.172 0 50 IKAA Clc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 25577110 KPXCDYNSCDFYFE-AOYPEHQESA-N 445.349 7.389 0 50 IKAA COc1ccc(CN[C@@H](C)c2cnn(-c3cccc4ccccc34)c2C)c(OC)c1OC 39479203 DYIJWMHLSHPQJV-KRWDZBQOSA-N 431.536 5.211 0 50 IKAA COc1cc(OC)c(OC)cc1CN1CCC[C@H](c2n[nH]cc2-c2ccc(Cl)cc2)C1 43125056 QQJULMBGCKMTGL-KRWDZBQOSA-N 441.959 5.136 0 50 IKAA CCSC(SCC)[C@@H]1O[C@H](c2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]21 143007951 LDBUJIGWHJRDNE-CSEOROSGSA-N 432.607 5.416 0 50 IKAA CC(=O)N1N=C(c2cccc(C)c2)C[C@H]1c1cn(-c2ccccc2)nc1-c1cccc(C)c1 328596962 BWRWYEOGJYVOFW-MHZLTWQESA-N 434.543 5.854 0 50 IKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C(C)C)[C@@H](c3cccc4cccnc34)C2=C1O 409413360 BHGIWSAIIJNYCB-HSZRJFAPSA-N 436.515 5.620 0 50 IKAA Cc1nc(NC(=O)OC(C)(C)C)sc1C(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1 1875353082 WEPVEMYZCOBPFT-UHFFFAOYSA-N 449.536 5.594 0 50 IKAA CCCC(=O)Oc1ccc(N(C(=O)CCC)S(=O)(=O)c2ccc3ccccc3c2)cc1 822155 AEAGSRGXKSBJLE-UHFFFAOYSA-N 439.533 5.067 0 50 IKAA CC(C)c1cccc(C(C)C)c1NC(=O)COc1ccc(C(=O)Nc2ccc(F)cc2)cc1 956106 CNVFXKDRBVUCDZ-UHFFFAOYSA-N 448.538 6.342 0 50 IKAA CCOc1ccc(C(=O)Oc2ccc3c(=O)c(Oc4ccc(OC)cc4)coc3c2)cc1 959604 GLWWCLWHIOLYCI-UHFFFAOYSA-N 432.428 5.212 0 50 IKAA Cc1cc2nc(-c3cc(NC(=O)c4ccc(Br)o4)ccc3Cl)oc2cc1C 989702 MMIXBZHZVBTMOC-UHFFFAOYSA-N 445.700 6.373 0 50 IKAA Cc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)c1ccc(OC(C)C)cc1 1173960 IIXRIDVFASKMDY-UHFFFAOYSA-N 445.544 5.717 0 50 IKAA Cc1ccc(NC(=O)c2ccc(-c3cccc(Cl)c3)o2)cc1NC(=O)c1ccccc1 1180419 PLQDAOYRHPKXEX-UHFFFAOYSA-N 430.891 6.413 0 50 IKAA COc1ccc(NC(=O)c2c(NC(=O)c3ccccc3F)sc3c2CC[C@@H](C)C3)cc1 1212188 HBNFPSYOMQNHIA-CQSZACIVSA-N 438.524 5.525 0 50 IKAA CCOC(=O)c1c(NC(=O)Cc2ccc(Cl)c(Cl)c2)sc2c1CC[C@H](CC)C2 2105080 HROXJTRDYJTJRR-LBPRGKRZSA-N 440.392 5.928 0 50 IKAA O=C(Nc1sc2c(c1CN1CCCCC1)CCCC2)c1ccc(Br)cc1 2496045 QNMGYNVJHGHFCG-UHFFFAOYSA-N 433.415 5.628 0 50 IKAA O=C(Nc1ccc(Br)cn1)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12 2759952 MHDRTFCGQWRGSX-UHFFFAOYSA-N 448.276 5.040 0 50 IKAA Cc1sc(NC(=O)c2ccc(Br)cc2)nc1-c1ccc(Cl)c(Cl)c1 2972709 IZQOCKCBJAZRAO-UHFFFAOYSA-N 442.165 6.440 0 50 IKAA O=C(Nc1ccc(-c2csc(-c3ccccc3)n2)cc1)c1ccc(Br)cc1 2980038 IAELLNQYAFBLDQ-UHFFFAOYSA-N 435.346 6.492 0 50 IKAA CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C 3831128 VKHAHZOOUSRJNA-GCNJZUOMSA-N 429.604 5.407 0 50 IKAA fda COc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2ccc(Cl)cc2)cc1 4201891 AYPMXCIGTQUCFB-DNQXCXABSA-N 442.906 5.153 0 50 IKAA O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)Nc1cccc(C(F)(F)F)c1 9056931 CECBTHPEGCKCLS-UHFFFAOYSA-N 443.834 5.052 0 50 IKAA COC1(OC)CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@]2(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]32)C1 254743526 GAQBBTSXSYYOIK-MGRGRNLOSA-N 432.733 8.097 0 50 IKAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@]12C 257348327 DJODDBKOSONKJI-QSDOFKKISA-N 448.644 5.137 0 50 IKAA Cc1cccc(I)c1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C 584906717 MVPHLUZWIVHLFX-UHFFFAOYSA-N 433.286 5.276 0 50 IKAA Cc1n[nH]c(C)c1[C@H]1CCCCCN1C(=O)c1cc(Cl)ccc1Oc1ccc(F)cc1 1875346497 FUSYCCOAQJATRM-OAQYLSRUSA-N 441.934 6.369 0 50 IKAA Cc1sc2ncnc(SCC(=O)c3ccc4c(c3)OCCO4)c2c1-c1ccccc1 947661 VHELSKKSBPOSEI-UHFFFAOYSA-N 434.542 5.413 0 50 IKAA NC(=O)c1c(NC(=O)c2ccc(-c3ccc(Br)cc3)o2)sc2c1CCCC2 1158439 CDXLDKGMVWNKKX-UHFFFAOYSA-N 445.338 5.001 0 50 IKAA O=C(Nc1cccc(NC(=O)C(Cl)(Cl)Cl)c1)c1ccc(Cl)cc1Cl 1176660 OUYKZWUGDKGKAZ-UHFFFAOYSA-N 426.514 5.554 0 50 IKAA CC(C)(C)c1ccc(OCC(=O)Nc2ccc(NC(=O)c3ccco3)c(Cl)c2)cc1 1217191 YNEFNXMKFBMYMT-UHFFFAOYSA-N 426.900 5.500 0 50 IKAA Fc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccccc2F)N2NC=NC2=N3)cc1 2509450 VWQIASPGQISLOM-PKTZIBPZSA-N 448.860 5.422 0 50 IKAA COc1ccc(-c2n[nH]c(=S)n2C[C@@H]2CCCO2)cc1COc1ccc(Cl)c(C)c1 2793186 ZMMBRVWTGVBYCC-SFHVURJKSA-N 445.972 5.336 0 50 IKAA COc1ccc(-c2cc(-c3ccccc3)nc(Oc3ccc(-c4ccccc4)cc3)n2)cc1 2904845 HBZDTALBHMFPRD-UHFFFAOYSA-N 430.507 7.279 0 50 IKAA O=C(CCCCC(=O)Nc1ccc(Cl)cc1Cl)Nc1ccc(Cl)cc1Cl 3059708 UZUNMXKLSLBCEC-UHFFFAOYSA-N 434.150 6.438 0 50 IKAA COCCN(Cc1cc2ccc(Cl)cc2nc1-c1cccc(C)c1)C(=O)[C@@H]1CCCO1 11910348 PHCDCBHBYUHLIU-QHCPKHFHSA-N 438.955 5.018 0 50 IKAA CC(C)(C)C(=O)NCCCc1nc2ccccc2n1CCCOc1ccc(Cl)cc1 12381308 FNHAIBNDCLRAGR-UHFFFAOYSA-N 427.976 5.254 0 50 IKAA C[C@@H](NC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc12)c1ccccc1 12383887 LHAGMIRHQSANDX-CYBMUJFWSA-N 428.389 5.045 0 50 IKAA COc1ccc(/C=C/CN2CCC[C@H](c3nc(SCc4ccccn4)ncc3C)C2)cc1 14887773 CBNGNHRWVRXZFI-HVPBSWBLSA-N 446.620 5.374 0 50 IKAA Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(C(F)(F)F)cc3)cc2)cc1 16448240 WCOQSXCSUZYXAJ-UHFFFAOYSA-N 434.439 5.067 0 50 IKAA Cn1c([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2nc3ccccc3s2)nc2ccccc21 19224412 WKCGTNXYNOQZQM-SANMLTNESA-N 449.583 5.812 0 50 IKAA COc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 25577153 SSHVRSKIJMVKPD-XNMGPUDCSA-N 440.930 6.744 0 50 IKAA COc1cccc(-n2c(CN(C)Cc3cccc4cccnc34)nnc2SCC(C)C)c1 55089839 INXMSNJYYVCXCD-UHFFFAOYSA-N 447.608 5.204 0 50 IKAA O=C1C[C@H](c2cc3ccccc3nc2O)c2c(ccc3c(=O)c(-c4ccccc4)coc23)O1 253623793 MCUMXGHIWSBLRY-GOSISDBHSA-N 435.435 5.155 0 50 IKAA biogenic CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@@H](C[C@H]5CCCC[C@@]54C(C)=O)[C@H]3C[C@H](C)[C@@]2(O)C1 1772492264 MAKUVLYPLCQIEK-ZOHNUXPCSA-N 444.656 5.697 0 50 IKAA Cc1cc(C)cc([C@@H]2C[C@H]2C(=O)Nc2nnc(-c3sc(Br)cc3C)s2)c1 1857800687 JNKOUQDSOUXIQM-UONOGXRCSA-N 448.411 5.697 0 50 IKAA Cc1sc2ncnc(N3CCC(C(=O)N(C)C4CCC(C(C)(C)C)CC4)CC3)c2c1C 1875338247 QSCGDCIWEHZXMU-UHFFFAOYSA-N 442.673 5.588 0 50 IKAA C[C@H](F)Cc1nc(-c2cc(F)cc(F)c2)nn1Cc1cc(Br)ccc1F 1875346787 BOUNNSSVSRVRBP-JTQLQIEISA-N 428.227 5.074 0 50 IKAA O=C(CCC(=O)OCc1ccc(C(=O)Oc2ccc(Cl)cc2)cc1)Nc1ccccc1 1051432 NVBWLUCRSSGBOQ-UHFFFAOYSA-N 437.879 5.021 0 50 IKAA aggregator Cc1ccc(N2C[C@@H](C(=O)Nc3cc(C(F)(F)F)ccc3Cl)CC2=O)cc1Cl 1072097 HENCRCCNXZYWPN-NSHDSACASA-N 431.241 5.312 0 50 IKAA CCc1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)cc2C)c1 1110703 VTZFRUOCLJGZEI-UHFFFAOYSA-N 442.968 5.572 0 50 IKAA O=C(COc1ccc2ccccc2c1)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 1113366 ZLIBHXQKPBGJHT-UHFFFAOYSA-N 429.328 6.288 0 50 IKAA O=C(CSc1nnc(-c2ccc(Cl)cc2Cl)o1)Nc1ccccc1C(F)(F)F 1153815 LQKVXNSYYZUALN-UHFFFAOYSA-N 448.253 5.793 0 50 IKAA COC(=O)c1c(NC(=O)c2ccc(Cl)cc2Cl)sc(Cc2ccccc2)c1C 2060891 DHCHCMGJZYDXJE-UHFFFAOYSA-N 434.344 5.993 0 50 IKAA Cc1cc(N2CCCCC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc12 3626312 NKJCLKBBZCIYSJ-UHFFFAOYSA-N 444.362 5.858 0 50 IKAA COc1ccc(C(=O)CSc2ncc(-c3ccccc3Cl)n2-c2ccccc2)cc1 5298046 JEIAKLYYHQRDLM-UHFFFAOYSA-N 434.948 6.176 0 50 IKAA Cc1ccc(NC(=S)N[C@H](NC(=O)c2ccccc2C)C(Cl)(Cl)Cl)c(C)c1 8672676 JHIPASCAAQGZNS-KRWDZBQOSA-N 444.815 5.025 0 50 IKAA O=C(COc1ccc(Cl)cc1)n1c(SCc2ccc(F)cc2)nc2ccccc21 9310131 OPJGJXHKRGLBFK-UHFFFAOYSA-N 426.900 5.840 0 50 IKAA c1ccc2c(c1)S[C@H](c1ccc3c(c1)OCO3)CCN2Cc1cccc2nccnc12 12161998 ZRLQBJMVUHOEEF-QHCPKHFHSA-N 427.529 5.602 0 50 IKAA OC[C@@]1(CCc2ccccc2)CCCN(Cc2cnc(-c3cccc4ccccc34)nc2)C1 15067415 AKPSFAAZCMCHFJ-GDLZYMKVSA-N 437.587 5.504 0 50 IKAA Clc1ccc2c(c1)[C@@H]1Oc3ccc(Cl)cc3[C@H]3Oc4ccc(Cl)cc4[C@@H](O2)N13 196320426 FIMOUKLUPREBRQ-NJYVYQBISA-N 432.690 6.522 0 50 IKAA CC(C)c1nc(N2CCC3(CCC3)[C@H](CNC(=O)[C@H]3CC34CCC4)C2)cc(C(C)(C)C)n1 1875338034 MEKCZCQAMFRDSR-WOJBJXKFSA-N 438.660 5.201 0 50 IKAA O=C(N=c1ccc(C(F)(F)F)n[nH]1)NCc1ccc(Oc2cccc3ccccc23)cc1 1875352779 DMZPEIYQQVYYAF-UHFFFAOYSA-N 438.409 5.185 0 50 IKAA Cc1ccccc1-c1nc2cc(NC(=O)COc3ccc(Br)cc3)ccc2o1 989761 NNGHEWBBPYDAEU-UHFFFAOYSA-N 437.293 5.583 0 50 IKAA Cc1cc2oc(C(=O)Nc3sc4c(c3C(=O)NCc3ccco3)CCC4)c(C)c2cc1C 1115037 OUOCZKBSCTVMDF-UHFFFAOYSA-N 448.544 5.684 0 50 IKAA O=C(COc1ccc(Cl)cc1Cl)Nc1cccc(NC(=O)c2ccccc2Cl)c1 1146276 IWTGEPYGPNBJQS-UHFFFAOYSA-N 449.721 5.917 0 50 IKAA CC(C)c1ccc(NC(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)cc1 2737443 QWRGPKUYCDMGEN-UHFFFAOYSA-N 445.360 7.040 0 50 IKAA CCCOc1ccc2ccccc2c1[C@H]1Nc2ccccc2-c2nnc(SC)nc2O1 2822022 LCNCGMAORMKODE-QFIPXVFZSA-N 430.533 5.706 0 50 IKAA CC(=O)Nc1ccc(NC(=O)c2cc(-c3ccccc3C)nc3ccc(Cl)cc23)cc1 2867563 VFRJYEBLAJCNSL-UHFFFAOYSA-N 429.907 6.074 0 50 IKAA Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3F)ccc2Cl)c1 2883502 KXMWBWHHCFXBGU-UHFFFAOYSA-N 432.904 5.149 0 50 IKAA CCc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccc(Cl)c4)ccc3o2)cc1 2981945 UOXXMLBZJFAZJD-UHFFFAOYSA-N 435.936 5.837 0 50 IKAA O=C(Nc1ccccc1Br)c1csc(-c2ccccc2)c1Cc1ccccc1 2999015 UWRIHKFRVHLMGY-UHFFFAOYSA-N 448.385 7.021 0 50 IKAA CCCC[C@H]1CCCC[C@@H]1C(=O)Nc1c(C)ccc(S(=O)(=O)N2CCCCC2)c1C 4808000 JOJQEUXIVOQZQP-SFTDATJTSA-N 434.646 5.413 0 50 IKAA CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)c2ccc3cccc(F)c3n2)CC1 12094408 XRBPACLZIMATMJ-UHFFFAOYSA-N 448.538 5.182 0 50 IKAA COc1cccc(-n2c(SC)nnc2C2CCN(CC[C@@H](C)c3ccc(C)o3)CC2)c1 12132463 GJLUWPJHCWLRQY-QGZVFWFLSA-N 440.613 5.272 0 50 IKAA COc1ccc(CN(C(=O)CC2CCCC2)C2CCCC2)cc1OCc1cccs1 12134529 CZGKEDIZJOZROZ-UHFFFAOYSA-N 427.610 6.187 0 50 IKAA Cc1sc(NC(=O)Nc2ccccc2Br)nc1-c1ccc(C(C)C)cc1 13746565 NPRCLOVLBJCEBT-UHFFFAOYSA-N 430.371 6.648 0 50 IKAA COc1cc2c(-c3ccccc3)c(C)oc2cc1CN1CCN(c2ccccc2F)CC1 16677709 HPRLIYDHQRSFBD-UHFFFAOYSA-N 430.523 5.878 0 50 IKAA Cc1cccc(N2CCN(C(=O)c3cc(-c4ccccc4)nc4c(C)cccc34)CC2)c1C 17099662 IBRWWRJLMBJMJV-UHFFFAOYSA-N 435.571 5.789 0 50 IKAA CCN(CC)C(=O)c1ccc(-c2nnc(Nc3ccc(OC)cc3)c3ccccc23)cc1 17122756 JXGHRFNROGDKPJ-UHFFFAOYSA-N 426.520 5.531 0 50 IKAA CCOc1ccc(NC(=O)c2cnn(-c3ccccc3)c2NC(=O)c2ccc(C)cc2)cc1 19908480 NXYGVWKRABOPEK-UHFFFAOYSA-N 440.503 5.084 0 50 IKAA O=C(NCCCCOc1ccccc1)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1 22033971 JTOOKFGCUZDIQC-UHFFFAOYSA-N 444.358 5.205 0 50 IKAA Cc1cccc2c(C[C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)c[nH]c12 40566539 LIHWPPTURGLCAT-XMMPIXPASA-N 440.499 5.011 0 50 IKAA in-vitro COc1ccccc1OCC[C@H]1CN(C(C)C)C(=O)C1(c1ccccc1)c1ccccc1 71769345 WQOXSHBIHNYKFU-DEOSSOPVSA-N 429.560 5.317 0 50 IKAA O=S(=O)(c1ccccc1)N1N=C(c2ccsc2)C[C@H]1c1ccc(Br)cc1 241515744 OHQXKTDEGCJFAP-IBGZPJMESA-N 447.379 5.051 0 50 IKAA CC(C)Oc1ccc(C(=O)NC[C@H](c2ccccc2Cl)c2c[nH]c3ccccc23)cc1 1857799089 NMCHJWOYDVAMNG-JOCHJYFZSA-N 432.951 6.170 0 50 IKAA CCOc1ccc(NC(=O)c2c(NC(=O)c3ccccc3)sc3c2CC[C@H](C)C3)cc1 659386 YSTDKZFGIRGMCT-INIZCTEOSA-N 434.561 5.776 0 50 IKAA C[C@H](NC(=O)c1ccccc1NS(=O)(=O)c1cc(Cl)ccc1Cl)c1ccccc1 1115271 ZZDVIHDHZRNIKO-AWEZNQCLSA-N 449.359 5.285 0 50 IKAA O=C(NC(=S)Nc1cccc(-c2cc3ccccc3oc2=O)c1)c1cc2ccccc2o1 1174835 IFNGDUOGYPNOTQ-UHFFFAOYSA-N 440.480 5.333 0 50 IKAA O=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1cc(Br)ccc1Cl 2881094 MXNXQVQOJXGGRQ-UHFFFAOYSA-N 447.682 5.974 0 50 IKAA O=C(Nc1ccccc1Cl)Nc1ccnn1C1CCN(C(=O)CC2=CCCCC2)CC1 11839124 RNGUJOICGPZYFJ-UHFFFAOYSA-N 441.963 5.235 0 50 IKAA COc1cccc(-n2c(/C=C/c3cccc(Br)c3)nc3ccccc3c2=O)c1 13372178 VTWBYNDRSXMYSU-OUKQBFOZSA-N 433.305 5.327 0 50 IKAA COc1ccc(C(=O)Nc2cccc3cccc(NC(=O)c4ccc(OC)cc4)c23)cc1 16401001 XBRYMCZEYSHGBW-UHFFFAOYSA-N 426.472 5.362 0 50 IKAA COc1ccccc1-c1cc(C(F)(F)F)c2c(C)nn(Cc3ccc(Cl)cc3)c2n1 20615648 NUSHPBBQMNRGGL-UHFFFAOYSA-N 431.845 6.136 0 50 IKAA CCOC(=O)c1cc(C(=O)c2ccc3ccccc3c2)n2cnc(-c3ccc(C)cc3)cc12 25580624 MMFHOZHVOJWPAN-UHFFFAOYSA-N 434.495 5.871 0 50 IKAA Cc1cccc([C@H](O)c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)c1C 35178157 MKKCRASVHNCBJA-PMERELPUSA-N 444.578 6.422 0 50 IKAA in-vitro O=C(Nc1ccc(C(=O)OC[C@H]2CCCN3CCCC[C@@H]23)cc1)c1ccc(Cl)cc1 224056263 ASTJQGWCDYKJKV-KNQAVFIVSA-N 426.944 5.014 0 50 IKAA CCCCOC(=O)c1ccc(NC(=O)c2cccc(-c3noc(CC(C)(C)C)n3)c2)cc1 2325776691 MEFVSSVIZFFAQL-UHFFFAOYSA-N 435.524 5.534 0 50 IKAA O=C(Nc1nc2ccc3scnc3c2s1)N[C@H](c1ccccc1)C1(O)CCCCC1 2325850601 CKAXWEVARFIHGX-LJQANCHMSA-N 438.578 5.464 0 50 IKAA COc1ccc(Oc2coc3cc(O[C@@H](C)C(=O)OC4CCCCC4)ccc3c2=O)cc1 942574 FYGCCBSTPVVYGX-INIZCTEOSA-N 438.476 5.237 0 50 IKAA Cc1ccc2nc(-c3cccc(NC(=O)COc4ccc(Br)cc4)c3)oc2c1 989771 HOGQECZZFYEERM-UHFFFAOYSA-N 437.293 5.583 0 50 IKAA CC(C)N(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)C(C)(C)Oc1ccc(Cl)cc1 1124649 MHEISZWWUJUCGO-UHFFFAOYSA-N 448.350 5.638 0 50 IKAA CC(=O)c1cc(C(=O)Nc2cccc(C(F)(F)F)c2)n2cnc(-c3cccs3)cc12 2532673 XERBRTAULFERJV-UHFFFAOYSA-N 429.423 5.537 0 50 IKAA COc1ccc(-c2cc(C(=O)Nc3cccc(C(C)=O)c3)c3ccccc3n2)cc1OC 2742477 MLCYBPBXRFHKEU-UHFFFAOYSA-N 426.472 5.374 0 50 IKAA Cc1cccc(-n2c(CCc3ccccc3)nnc2SCC(=O)Nc2ccccc2F)c1 2842019 NDSXGPKUFCGPQQ-UHFFFAOYSA-N 446.551 5.231 0 50 IKAA CCOc1ccc(OCC)c(NC(=O)c2cnc3c(-c4ccccc4)c(C)nn3c2C)c1 8603345 RDNSCDKSSSOKQW-UHFFFAOYSA-N 430.508 5.063 0 50 IKAA Cc1ccc2nc(-c3ccccc3C)c(CN(C[C@@H]3CCCO3)C(=O)c3ccco3)cc2c1 12079551 QKGXFTPFHDHMTF-QHCPKHFHSA-N 440.543 5.933 0 50 IKAA O=C(/C=C/c1ccccc1)N1CCC[C@@H](c2nc(-c3ccncc3)ncc2-c2ccccc2)C1 15072468 FUNFNTDYVIEHDF-AKNQKSQZSA-N 446.554 5.625 0 50 IKAA Cc1ccc2oc(C(=O)N(Cc3ccc(C(C)C)cc3)[C@@H]3CCS(=O)(=O)C3)c(C)c2c1 16293420 SPARNKMLCWCYDL-OAQYLSRUSA-N 439.577 5.003 0 50 IKAA CCOC(=O)c1c(NC(=O)[C@@H]2CC(C)=C(C)C[C@@H]2C(=O)O)sc(C)c1-c1ccccc1 19634385 XADVYWIAGRCPQL-MSOLQXFVSA-N 441.549 5.286 0 50 IKAA Cc1cccc([C@@H]2CCCN2C(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)c1 21791000 YHEJMWQRUBLNOT-NRFANRHFSA-N 432.474 5.620 0 50 IKAA C[C@H](SCC(=O)Nc1cc(Br)c(F)cc1F)c1nc2ccccc2[nH]1 170604792 YFUKRAAWBSZSNR-VIFPVBQESA-N 426.286 5.037 0 50 IKAA CCOc1ccc(C(=O)Nc2ccc(NC(=O)c3cc4ccccc4o3)c(OC)c2)cc1 677995 DBBGWPVZJQRDON-UHFFFAOYSA-N 430.460 5.345 0 50 IKAA COc1ccc(-c2cc(-c3ccc(OC)cc3)nc(Nc3ccccc3C(=O)O)n2)cc1 754915 QICDQJLRHZGTOR-UHFFFAOYSA-N 427.460 5.270 0 50 IKAA Cc1ccc(Cl)cc1NC(=O)C1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 1158046 QERVSRXIQBBRMI-UHFFFAOYSA-N 425.743 5.446 0 50 IKAA COc1cc(NC(=O)c2ccc(C(C)(C)C)cc2)c(Cl)cc1NC(=O)c1ccccc1 1213454 VQIFLCWUBKERFP-UHFFFAOYSA-N 436.939 6.151 0 50 IKAA CCOc1ccc([C@@H]2C[C@@H](c3ccc(OCc4ccccc4)cc3)n3ncnc3N2)cc1 2487938 SIFZMSXCJIDILV-DQEYMECFSA-N 426.520 5.402 0 50 IKAA O=C(CCc1ccccc1)Nc1nnc(SCc2ccccc2Br)s1 2835329 VKVLTNNHESMZHX-UHFFFAOYSA-N 434.384 5.164 0 50 IKAA O=C1N(Cc2cccc3ccccc23)c2ccc(Cl)cc2[C@]1(O)c1c[nH]c2ccccc12 2846239 YWGDARGYYRVZLF-MHZLTWQESA-N 438.914 5.757 0 50 IKAA O=C(COc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl)c1ccc2ccccc2c1 2995525 ILQCNNRYKRJPJO-UHFFFAOYSA-N 440.882 6.528 0 50 IKAA Fc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(Cl)cc2Cl)cc1 8441562 QGORPPLRKSEACI-RBBKRZOGSA-N 447.724 7.028 0 50 IKAA O=C(CCc1ccccn1)N1CCc2c([nH]c3ccccc23)[C@H]1c1c(F)cccc1Cl 11821964 ZFICPOAHLCOIGN-RUZDIDTESA-N 433.914 5.462 0 50 IKAA COc1cccc([C@@H]2CCCCN2Cc2nc(-c3cc4c(cc3Cl)OCO4)oc2C)c1 12315504 HVTRCFBHQZGFCT-NRFANRHFSA-N 440.927 5.768 0 50 IKAA Cc1c(C(=O)N2CCC(c3ccnc(-c4ccccc4)n3)CC2)[nH]c2ccc(Cl)cc12 14954042 LTJDADGSXNJSNI-UHFFFAOYSA-N 430.939 5.607 0 50 IKAA COc1ccc(CN(C(=O)Cc2cccc(C(F)(F)F)c2)C2CCCC2)cc1OC(C)C 14995524 DAAPPVYXCNBXME-UHFFFAOYSA-N 449.513 6.015 0 50 IKAA CCOc1ccccc1NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccccc1)N2 239425731 VCWRTYSELLQTOI-HNJSHPOXSA-N 438.571 6.634 0 50 IKAA CC(C)Oc1ccc([C@@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccccc5)coc4c32)cc1 253398247 CALUUEPKSDNVIQ-NRFANRHFSA-N 426.468 5.688 0 50 IKAA biogenic CC(C)CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC3 257347597 MBZYKEVPFYHDOH-XZJSCSIZSA-N 428.745 8.559 0 50 IKAA C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]34C[C@]3(CC[C@@H]3[C@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]34C)[C@H]12 257350062 ULWYRERWMYGJNF-UTTKKWOWSA-N 426.729 7.859 0 50 IKAA CC1(C)[C@@H](C(=O)Nc2cccc(-c3nc(-c4ccccc4)no3)c2)[C@@H]1C=C(Cl)Cl 1775977226 XCGFYRQCSZAOQE-FUHWJXTLSA-N 428.319 5.933 0 50 IKAA CC(C)C(=O)Nc1cccc2c1CCCN2C(=O)COc1ccc2oc3ccccc3c2c1 2325853147 FOXMXIVRROUWDQ-UHFFFAOYSA-N 442.515 5.539 0 50 IKAA CCOC(=O)c1c(NC(=O)c2ccc(OC)cc2)sc(C)c1-c1ccc(OC)cc1 689007 ZNFGNCXHOZEGCY-UHFFFAOYSA-N 425.506 5.170 0 50 IKAA Cc1cc(O)c(C2=Nc3ccccc3S[C@H](c3ccccc3Br)C2)c(=O)o1 752657 JBQINTSJVVCUPP-IBGZPJMESA-N 442.334 5.774 0 50 IKAA O=C(c1ccccc1NC(=O)C(F)(F)F)N(c1ccccc1)c1ccc2ccccc2c1 755681 XYMXEELGUZPOLL-UHFFFAOYSA-N 434.417 6.319 0 50 IKAA Cc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3Cl)c2)cc1C 881458 XPAPOCGKSZPANC-UHFFFAOYSA-N 437.952 5.336 0 50 IKAA COc1cc(C(=O)Nc2ccc(-c3nc4cc(C)cc(C)c4o3)cc2)cc(OC)c1OC 1146670 LLHOLJVZJPBQNF-UHFFFAOYSA-N 432.476 5.390 0 50 IKAA COc1ccc(C(=O)Nc2ccc(-c3nc4cc(C)ccc4o3)cc2)cc1Br 1229575 IHKCKHUCYOCEAZ-UHFFFAOYSA-N 437.293 5.827 0 50 IKAA Cc1ccccc1NC(=O)c1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1Cl 1230463 UOIXXTXXGKNTPT-UHFFFAOYSA-N 435.332 5.355 0 50 IKAA Cc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(C)cc2)cc1 1840929 URXPNSAZKZVKPI-UHFFFAOYSA-N 448.979 5.935 0 50 IKAA CCCCOc1cccc(C(=O)NC(=S)Nc2c(C)cc(Br)cc2C)c1 2052380 BULACJHETLTYOU-UHFFFAOYSA-N 435.387 5.372 0 50 IKAA O=C(Nc1ccccc1Sc1ncnc2scc(-c3ccccc3)c12)c1ccco1 8429858 YRZCNUMMKJWOFR-UHFFFAOYSA-N 429.526 6.355 0 50 IKAA Clc1ccc(N2CCN(Cc3csc(-c4ccc5c(c4)OCO5)n3)CC2)cc1Cl 13330666 POPBAAVHSAJKLH-UHFFFAOYSA-N 448.375 5.168 0 50 IKAA O=C1N[C@@H](CC(F)(F)F)Nc2c1sc1nc(C(F)(F)F)cc(-c3cccs3)c21 13958239 DWJRGXVHCXJDKY-VIFPVBQESA-N 437.390 5.477 0 50 IKAA CCc1ccc(NC(=O)Nc2ccc(Nc3ccc(-n4nc(C)c(C)c4C)nn3)cc2)cc1 72140634 WFRSJLOQWWIPLN-UHFFFAOYSA-N 441.539 5.538 0 50 IKAA Cc1nc(-c2ccccc2)ccc1C(=O)N[C@@H]1C[C@@H](C(F)(F)F)C[C@@H](C(F)(F)F)C1 247959880 OAKUTWKDBHUFJR-ZSHCYNCHSA-N 430.392 5.696 0 50 IKAA CCCO[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 253609128 BBQNHGBERIULCP-DNQVGQLGSA-N 428.745 8.823 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@]2(C)[C@@H]3CC[C@@H]2[C@H](C)CC[C@H](C)C(C)C)C1 257355823 CVXQLNHSKSSFSQ-PJMRAVJPSA-N 444.744 8.285 0 50 IKAA Cc1cc(C)cc(Oc2cccc(F)c2NS(=O)(=O)c2cn(C)nc2C2CCCC2)c1 1875335629 AFQNCQQUUXYEQJ-UHFFFAOYSA-N 443.544 5.427 0 50 IKAA CC(C)(C)c1ccc(-c2nc([C@@H]3CO[C@@H]4CCCC[C@@H]43)n(-c3ccc(Cl)nc3)n2)cc1 1875346738 ANSUJEUNHMFMHV-NJDAHSKKSA-N 436.987 5.953 0 50 IKAA C[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)N[C@H](c1cccc(F)c1)C1CCCC1 1875351940 NZOTZVDAOUKGAQ-HRFSGMKKSA-N 430.567 6.654 0 50 IKAA COc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(C)c(Cl)c4)cc3n2)cc1Cl 1157538 CEGNVMGMYMBRLE-UHFFFAOYSA-N 441.318 5.605 0 50 IKAA O=c1oc2ccccc2cc1-c1cn2cc(Cc3cccc(Cl)c3Cl)sc2n1 1164363 VEZHBAZYKNVNHC-UHFFFAOYSA-N 427.312 6.067 0 50 IKAA O=C(Nc1ccc(C(=O)N(C2CCCCC2)C2CCCCC2)cc1)c1ccccc1Cl 2861672 YEWDGRIQTKNXHE-UHFFFAOYSA-N 438.999 6.700 0 50 IKAA Cc1nn(Cc2c(F)cccc2Cl)c(C)c1NC(=O)CC12CC3CC(CC(C3)C1)C2 8454512 NEBZTTVWOONAAQ-UHFFFAOYSA-N 429.967 5.886 0 50 IKAA COc1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 8690323 VIPUANDTXVAADT-UHFFFAOYSA-N 432.589 5.040 0 50 IKAA FC(F)(F)c1cc(C(F)(F)F)c2ccc(Nc3ccc(Cl)cc3Cl)nc2n1 8733490 ZJMBKUFYBQJEBN-UHFFFAOYSA-N 426.147 6.718 0 50 IKAA COc1ccc(/C=C/C(=O)Nc2nc(-c3ccc(C)cc3)cs2)cc1Br 8971940 KOFWEFJVGQDCFD-UXBLZVDNSA-N 429.339 5.542 0 50 IKAA O=C(Nc1cccc(-c2cccc(F)c2)c1)C1CCN(Cc2cccc3ncccc23)CC1 11839477 IUWKYOTZUXZDFW-UHFFFAOYSA-N 439.534 5.892 0 50 IKAA CC(=O)c1cc(CN2CCC[C@H](CCC(=O)Nc3ccc(C(F)(F)F)cc3)C2)cs1 12073780 ZTHWJPDFMWKJNG-MRXNPFEDSA-N 438.515 5.600 0 50 IKAA Cc1cccc(-c2nc3cc(C)ccc3cc2CN(C(=O)c2csc(C)n2)C2CC2)c1 12133267 OAZMXOLJPROEPX-UHFFFAOYSA-N 427.573 6.088 0 50 IKAA Cc1ccc(C(=O)N(Cc2ccc(OCc3ccc(F)cc3)cc2)Cc2cccnc2)cc1 14983559 HEMYGXPCOXQIDM-UHFFFAOYSA-N 440.518 5.951 0 50 IKAA O=C1N[C@H](c2ccccn2)Nc2c1sc1nc(C(F)(F)F)cc(-c3cccs3)c21 17097896 AZXNZNFWAZIGJT-MRXNPFEDSA-N 432.452 5.293 0 50 IKAA O[C@@]1(c2ccccc2)c2cc(Cl)ccc2N=C(c2ccccc2)N1c1ccc(Cl)cc1 34074898 LVCURTBKNKRJPS-SANMLTNESA-N 445.349 6.785 0 50 IKAA Cc1ccc(/C(=C(\c2ccccc2)c2ccc(N3C(=O)C=CC3=O)cc2)c2ccccc2)cc1 204593779 CIMVFJJQFXGASK-NVQSTNCTSA-N 441.530 6.432 0 50 IKAA O=C(O)c1cc(Cl)cc2c1N[C@H](c1cccc(OC(F)(F)F)c1)[C@H]1[C@H]3CC[C@@H](C3)[C@@H]21 247395662 MDYBVKDISQFLKR-IDZPTIGZSA-N 437.845 6.233 0 50 IKAA Cc1ccc([C@@H]2SC[C@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 958527980 JWJBPVXOGRROOW-RPWUZVMVSA-N 445.540 5.445 0 50 IKAA CCOc1c(Cl)cc(C(=O)Nc2cccc(-c3nc4ccccc4s3)c2)cc1Cl 2050025156 WVJUJYBTIVUVFN-UHFFFAOYSA-N 443.355 6.921 0 50 IKAA O=C(c1sc2cccc(Cl)c2c1Cl)N1CCN(c2cccc(Cl)c2)CC1 649063 FORCANJNKKGHTI-UHFFFAOYSA-N 425.768 5.824 0 50 IKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)cc2C)c2ccccc2Cl)cc1 662106 ORRFUSUAQFLGGT-UHFFFAOYSA-N 442.968 5.099 0 50 IKAA O=C(CSc1nnc(-c2ccccc2Cl)n1-c1ccccc1)N1CCc2ccccc21 1078078 GGWXJWIIHIPMSP-UHFFFAOYSA-N 446.963 5.269 0 50 IKAA O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1ccc(NC(=O)c2cccs2)cc1 1180721 KJGAZSBMMFZJSX-LFYBBSHMSA-N 441.965 5.180 0 50 IKAA Cc1c(C)c(COc2cccc3cccnc23)c(C)c(C)c1COc1cccc2cccnc12 2181372 VDRLTHAQPGXTEO-UHFFFAOYSA-N 448.566 7.175 0 50 IKAA COc1cc2ccccc2cc1C(=O)Nc1cccc(-c2nc3cc(C)c(C)cc3o2)c1C 2313893 BPGIEMCBEJAYDS-UHFFFAOYSA-N 436.511 6.834 0 50 IKAA Cc1cc(C)c2oc(-c3ccc(NC(=S)NC(=O)c4ccc(C)c(C)c4)cc3)nc2c1 2979124 ADJWJSYCKQKFHA-UHFFFAOYSA-N 429.545 5.855 0 50 IKAA O=C(Nc1cccc(Cl)c1)Nc1cc2c(cc1C(=O)c1ccc(Cl)cc1)OCCO2 9805680 RHWCHHDFYLQYIH-UHFFFAOYSA-N 443.286 5.640 0 50 IKAA C[C@H](NC(=O)c1ccc(OC2CCN(CC(C)(C)C)CC2)c(Cl)c1)c1nccs1 11873902 NSOIIUSODXGHHU-HNNXBMFYSA-N 436.021 5.177 0 50 IKAA COc1cccc(-c2ccccc2NC(=O)C2CCN(Cc3cc(F)cc(F)c3)CC2)c1 12299269 RWIHDMNCYJSDKR-UHFFFAOYSA-N 436.502 5.491 0 50 IKAA Cc1occc1C(=O)N1CCC[C@@H](C(=O)Nc2cccc(-c3cc4ccccc4[nH]3)c2)C1 12718419 SMYYTNSHEBBJDS-HXUWFJFHSA-N 427.504 5.227 0 50 IKAA O=C(c1cccc(F)c1)N(Cc1ccc(OCc2cccc(F)c2)cc1)C[C@@H]1CCCO1 14879412 FFWIVYDBXMKJAX-VWLOTQADSA-N 437.486 5.365 0 50 IKAA COc1ccc(OCC(=O)Nc2ccc3oc(-c4ccc(Cl)cc4Cl)nc3c2)cc1 22145869 LLIYMAYUISUYMX-UHFFFAOYSA-N 443.286 5.828 0 50 IKAA CC(C)OC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2c1[nH]c1ccccc21 40848320 INASOKQDNHHMRE-UHFFFAOYSA-N 438.474 5.172 0 50 IKAA investigational Oc1ccc(-c2n[nH]cc2[C@H]2Nc3ccccc3C(c3ccccc3)(c3ccccc3)O2)cc1 252495785 PAANCYJCMCBQRO-NDEPHWFRSA-N 445.522 6.215 0 50 IKAA C[C@H]1CCCC(=O)CCCC=Cc2cc(OCc3ccc(Cl)cc3)cc(O)c2C(=O)O1 254382654 SHEUNWNBJVAJOA-KRWDZBQOSA-N 442.939 6.106 0 50 IKAA biogenic CCc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3c(C)nn(-c4ccccc4)c3C)o2)cc1 1875263150 KEONSHQKQZGWHF-KRWDZBQOSA-N 447.564 5.221 0 50 IKAA CC[C@H](CC1CCCCC1)C(=O)N[C@H]1C[C@H](Nc2ccc(C(F)(F)F)cn2)C12CCC2 1875338068 NAOKGTIBHWQYMF-HOJAQTOUSA-N 437.550 5.936 0 50 IKAA CC[C@H]1CCCCN1C(=O)c1cc2nc(-c3ccc(Cl)s3)cc(C(F)(F)F)n2n1 655340 JSSWNDBLBFNMLK-NSHDSACASA-N 442.894 5.535 0 50 IKAA COC(=O)C1=CN([C@@H](C)c2ccccc2)C=C(C(=O)OC)C1c1ccc(Cl)c(Cl)c1 968758 KMEGCWHLXQRZEU-AWEZNQCLSA-N 446.330 5.268 0 50 IKAA O=C(COc1cccc(NC(=O)c2ccc(Br)cc2)c1)c1ccc(F)cc1 993050 PRJAIPLREAJZRT-UHFFFAOYSA-N 428.257 5.102 0 50 IKAA CC[C@@H](Oc1ccc2c(=O)c(-c3ccccc3OC)coc2c1)C(=O)OCc1ccccc1 1770200 IVBLZCQYAWWDOW-HSZRJFAPSA-N 444.483 5.369 0 50 IKAA biogenic Cc1ccc(-c2csc3ncnc(SCC(=O)Nc4ccccc4C(C)C)c23)cc1 1911872 HKBHJMZBEBBLPO-UHFFFAOYSA-N 433.602 6.521 0 50 IKAA COC(=O)c1c(NC(=O)c2c(F)cccc2Cl)sc2c1CC[C@@H](c1ccccc1)C2 2783220 VVQQFMBPQUONEV-CQSZACIVSA-N 443.927 5.852 0 50 IKAA Cc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(C(C)C)ccc4o3)c2)cc1 2848042 LFQIUOBBXNILQY-UHFFFAOYSA-N 429.545 6.053 0 50 IKAA O=C(CN1C(=O)c2cccc3cccc1c23)Nc1cc(Cl)ccc1Oc1ccccc1 2856851 KFYCJXDWUFCLQH-UHFFFAOYSA-N 428.875 5.884 0 50 IKAA CC(C)COc1ccc(C(=O)Nc2ccc(C(=O)NCC3(c4ccccc4)CC3)cc2)cc1 3656655 PBYSARALJYMGME-UHFFFAOYSA-N 442.559 5.435 0 50 IKAA CCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)[C@H]1CCCC[C@H]1C(=O)O 3864181 QMMPQHZEHLOIKF-DLBZAZTESA-N 429.538 5.038 0 50 IKAA O=C(C1CCCCC1)N(Cc1cccc(OCCc2ccsc2)c1)C[C@@H]1CCCO1 12245374 XXAZBGGXQHIFRY-DEOSSOPVSA-N 427.610 5.458 0 50 IKAA COc1ccccc1CN1CCC(CN(CC(C)C)C(=O)c2cnc3ccccc3c2)CC1 12458873 OXVCOFXUJHXCDF-UHFFFAOYSA-N 445.607 5.254 0 50 IKAA COc1ccc(-c2nc(CN3CCCC[C@H]3CCc3cccc(O)c3)c(C)o2)c(OC)c1 12709968 PNKDCRNZSGLRER-FQEVSTJZSA-N 436.552 5.360 0 50 IKAA Cn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1-c1csc2ccccc12 14057790 LHYQENONDRNWQX-UHFFFAOYSA-N 449.388 5.734 0 50 IKAA O=C(C1CCCCC1)N(Cc1ccc(OCc2cccc(F)c2)cc1)C[C@H]1CCCO1 14878882 PUFJJQYJOZSOSB-RUZDIDTESA-N 425.544 5.493 0 50 IKAA Cc1c(C(=O)N(C)CCc2ccccn2)sc2ncnc(NCCC3=CCCCC3)c12 15003511 ZMAUWMFOSJMETJ-UHFFFAOYSA-N 435.597 5.012 0 50 IKAA CN1CCCN(c2ccc(-c3cc(/C=C4/C(=O)Nc5ccc(Cl)cc54)co3)cc2)CC1 209791486 FAHZUOXCMHDDAD-LPYMAVHISA-N 433.939 5.235 0 50 IKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@H]3c2cccs2)cc1 239439087 ZJYRRBQMBRDXAG-RXVVDRJESA-N 431.344 6.306 0 50 IKAA Cc1cc(OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc(C)c1Br 1160249 SCYMVCYVFDQZQE-UHFFFAOYSA-N 436.655 5.756 0 50 IKAA CC(=O)Oc1ccc2ccccc2c1[C@H](NC(=O)Cc1ccccc1)c1ccccc1Cl 2063568 FENXQLVGXFEBTI-HHHXNRCGSA-N 443.930 5.867 0 50 IKAA aggregator FC(F)(F)c1ccc(Cl)c(N2N=C(/C=C/c3ccccc3)C[C@@H]2c2ccccc2)c1 8398198 BWXBGYOYBJHZGE-UFSNDUKISA-N 426.869 7.380 0 50 IKAA CCOc1ccccc1[C@@H]1c2[nH]c3ccccc3c2CCN1C(=O)CCc1ccccn1 11667951 GQSQENCCPQFFNJ-HHHXNRCGSA-N 425.532 5.069 0 50 IKAA COCCN(Cc1cc2ccc(SC)cc2nc1-c1ccccc1C)C(=O)c1ccco1 12151709 CNNBMEMRYXGHBO-UHFFFAOYSA-N 446.572 5.814 0 50 IKAA Cc1ccccc1CN1CCC(CN(C[C@@H]2CCCO2)C(=O)c2ccc3cc[nH]c3c2)CC1 12199160 JRQUBWVLSBVCQV-SANMLTNESA-N 445.607 5.010 0 50 IKAA O=C(Nc1ccc(-c2nc3ccccc3s2)c(O)c1)c1sc2ccccc2c1Cl 15799360 PTPGYORPXPWKSJ-UHFFFAOYSA-N 436.945 6.789 0 50 IKAA C1C2CC3CC1CC(P(C14CC5CC(CC(C5)C1)C4)C14CC5CC(CC(C5)C1)C4)(C2)C3 117401443 BQQJSZUDBXOSAG-UHFFFAOYSA-N 436.664 8.375 0 50 IKAA Cc1nc(C(=O)Nc2cc(Cl)c(N)c(Cl)c2)nn1-c1c(Cl)cccc1Cl 170620996 RBQSOGRVIFKCJF-UHFFFAOYSA-N 431.110 5.024 0 50 IKAA COc1cccc(C2=NN3[C@H](c4ccc(F)c(F)c4)Oc4ccc(Cl)cc4[C@H]3C2)c1 248187571 IYMXEFRARXEVOL-GGAORHGYSA-N 426.850 5.869 0 50 IKAA COc1ccc(-n2c(SCc3cc(-c4cccc(OC)c4)on3)nc3ccccc32)cc1 1875342295 JRQAEKPFTARQBO-UHFFFAOYSA-N 443.528 5.990 0 50 IKAA Cc1ccc(-n2nnc(C(=O)N3CCC(Oc4ccc(Cl)cc4)CC3)c2C(C)C)cc1 2325822692 JIRCCFVGVNLFSZ-UHFFFAOYSA-N 438.959 5.036 0 50 IKAA O=C(c1ccc(Nc2nc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1)N1CCCC1 867582 KKGRVCAHFWIOIK-UHFFFAOYSA-N 428.923 5.930 0 50 IKAA O=C(OCc1cccc(C(=O)c2ccccc2)c1)c1ccc(NC(=O)c2ccco2)cc1 1074753 PPOVFVSVFANKNQ-UHFFFAOYSA-N 425.440 5.120 0 50 IKAA CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3ccccc3C(C)C)n2C)cc1 1136861 AGTGNCGNCQEJRU-KRWDZBQOSA-N 438.597 5.372 0 50 IKAA COc1ccc(Br)cc1/C=C1\SC(=O)N(Cc2ccc(Cl)cc2)C1=O 1173156 SBZHVFHHVOTZIE-SXGWCWSVSA-N 438.730 5.348 0 50 IKAA CC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=O)c3ccc4c(c3)OCCO4)cc2)cc1 1206197 DRELUPFLXXDYEO-UHFFFAOYSA-N 430.504 5.260 0 50 IKAA CCc1cc2c(=O)c(-c3nc4ccccc4s3)c(C(C)C)oc2cc1OC(=O)C(C)C 1799118 VSDOJWFTSTWNMK-UHFFFAOYSA-N 435.545 6.317 0 50 IKAA biogenic Cc1cc2nc(SCC(=O)N3c4ccccc4CCc4ccccc43)nc(C)c2cc1C 1836893 MPQOQPOQDUJFBQ-UHFFFAOYSA-N 439.584 6.111 0 50 IKAA CC(C)(C)c1ccc(C(=O)N[C@@H](Nc2cccc(Cl)c2)C(Cl)(Cl)Cl)cc1 2054648 YHNLLTZQCLXLCZ-QGZVFWFLSA-N 434.194 6.176 0 50 IKAA CCCOC(=O)c1c(-c2cccc(Br)c2)csc1NC(=O)c1cccnc1 2101687 NDQHRKOXVYOQLU-UHFFFAOYSA-N 445.338 5.392 0 50 IKAA Cc1ccc(SCc2nn(C)c(Sc3ccc(Br)cc3)c2C=O)cc1 2388265 IYRQYBHYPDIBIZ-UHFFFAOYSA-N 433.396 5.747 0 50 IKAA Cc1cc(C)cc(OCc2nnc(SCC(=O)c3ccc(Br)cc3)o2)c1 3105031 OLHDRAYPSCQHFK-UHFFFAOYSA-N 433.327 5.003 0 50 IKAA Cc1nc([C@@H](C)NC(=O)c2csc3nc(-c4cccc(C(F)(F)F)c4)cn23)cs1 11935601 DAPBMTGOMMGFHM-SNVBAGLBSA-N 436.484 5.338 0 50 IKAA Cc1cccc(-c2ccc(NC(=O)C3CCN(C(=O)CSc4ccncc4)CC3)cc2)c1 12076574 UQAQVOSYRVCXOY-UHFFFAOYSA-N 445.588 5.026 0 50 IKAA COc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)c3csc4c3CCCC4)C2)c(C)c1 12314625 SMNZWVCQMQXTOZ-SFHVURJKSA-N 440.609 5.215 0 50 IKAA COc1cc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)ccc1NC(=O)C(C)C 12381938 UHFUUTGCGZIQOR-GFCCVEGCSA-N 425.312 5.003 0 50 IKAA CC(C)c1cc(C(=O)N2CCC[C@H](C(=O)Nc3cccc(-c4ccc(F)cc4)c3)C2)on1 12712484 TYEPWOPPPYHHOZ-IBGZPJMESA-N 435.499 5.095 0 50 IKAA C[C@@H]1CN(C(=O)/C=C/c2cccc(Cl)c2)[C@H](C)CN1C(=O)/C=C/c1cccc(Cl)c1 16226096 LJADBZZIRPZWRT-SBOPJIEZSA-N 443.374 5.168 0 50 IKAA CCn1c(SCc2ccc(F)cc2Cl)nnc1[C@@H](C)Oc1ccc(F)cc1Cl 19639850 JZDHBYHMUIFHCD-LLVKDONJSA-N 444.334 6.315 0 50 IKAA COc1ccc(N(c2ccc(I)cc2)c2ccc(OC)cc2)cc1 45028213 VGQDQJMYUYSINZ-UHFFFAOYSA-N 431.273 5.778 0 50 IKAA in-vitro CCOC(=O)Nc1sc(NC(=O)[C@@H]2C[C@H]2c2ccc(Cl)cc2)nc1-c1ccccc1 1857798797 BBRDGZZOKQYUFD-DLBZAZTESA-N 441.940 5.774 0 50 IKAA CCOC(=O)c1c(-c2ccccc2)oc2cc(Br)c(OC(=O)C(C)C)cc12 623857 ROLXXSDNXCGGNK-UHFFFAOYSA-N 431.282 5.600 0 50 IKAA biogenic COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4cccc(Cl)c4C)c3n2)cc1 649556 SWGKOTSHDVMUMQ-UHFFFAOYSA-N 442.853 5.557 0 50 IKAA COc1cccc(C(=O)Nc2cc(-c3nc4cc(Cl)cc(Cl)c4o3)ccc2C)c1 678615 ITORAXDLYYRWLR-UHFFFAOYSA-N 427.287 6.371 0 50 IKAA COc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4s3)c2)cc1OC 881538 GMQYXDNJGUYIEY-UHFFFAOYSA-N 449.557 5.107 0 50 IKAA CC(C)c1ccc(C(=O)C[C@@]2(O)C(=O)N(CCc3ccccc3)c3ccc(Cl)cc32)cc1 1161740 PRZDUIGANZETJU-MHZLTWQESA-N 447.962 5.513 0 50 IKAA COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C)cc(C)c4o3)cc2)cc1 1169144 RGRKDCJERUNVKU-UHFFFAOYSA-N 431.517 5.247 0 50 IKAA O=C(Nc1ccc(NC(=O)c2cccs2)cc1)c1cccc(OCc2ccccc2)c1 1412546 LAFLFJJVUWNAHR-UHFFFAOYSA-N 428.513 5.832 0 50 IKAA O=c1c2ccccc2nc(SC/C=C/c2ccccc2)n1-c1ccc(Br)cc1 1830802 CZKJQWBFXHPBHO-RMKNXTFCSA-N 449.373 5.954 0 50 IKAA Fc1ccccc1[C@@H]1C2=C(N=C3N=CNN31)c1ccccc1O[C@H]2c1ccccc1Cl 2253760 NGXMDLYUDFURFW-PKTZIBPZSA-N 430.870 5.283 0 50 IKAA CCCCOC(=O)c1ccc(N[C@H](NC(=O)c2cccs2)C(Cl)(Cl)Cl)cc1 2678222 PKIRGGLEENEKHE-QGZVFWFLSA-N 449.787 5.243 0 50 IKAA CCOC(=O)c1c(NC(=O)CC(c2ccccc2)c2ccccc2)sc2c1CC[C@@H](C)C2 2729132 FMDDXHKAJPALHQ-GOSISDBHSA-N 447.600 6.210 0 50 IKAA CCOc1ccc(CN(CCc2ccc3c(c2)OCO3)Cc2cc(OC)cc(OC)c2)cc1 2751372 AROOQDCSBBDXKM-UHFFFAOYSA-N 449.547 5.076 0 50 IKAA biogenic Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)CCc4ccccc4)cc3)sc2c1 2842193 ROYDDYZCZDGISU-UHFFFAOYSA-N 431.586 5.718 0 50 IKAA FC(F)(F)c1cccc(Cn2cnc(NC(=S)Nc3ccc(Cl)cc3Cl)n2)c1 2852320 ANBSEQYVQOBLBG-UHFFFAOYSA-N 446.285 5.461 0 50 IKAA COC(=O)c1c(NC(=S)Nc2ccccc2SC)sc(C)c1-c1ccccc1 2853204 ILUWXMWCNUPUSV-UHFFFAOYSA-N 428.604 6.041 0 50 IKAA c1ccc(-c2ccc(-c3n[nH]cc3CN[C@H](CCn3cncn3)c3ccccc3)cc2)cc1 12301974 JVLJOKUZPVHCRS-AREMUKBSSA-N 434.547 5.256 0 50 IKAA COc1cc(/C=C/c2ccc3cccc(OC)c3n2)c(Br)cc1OC(C)=O 12379980 OMPDGZYIRLASKB-CSKARUKUSA-N 428.282 5.110 0 50 IKAA O=C(c1cc(COc2cccc(C(F)(F)F)c2)on1)N1CCCC[C@@H]1c1ccccn1 12429581 RKKNAZKEWVCAGU-HXUWFJFHSA-N 431.414 5.035 0 50 IKAA CCOc1ccccc1[C@H]1c2[nH]c3ccccc3c2CCN1C(=O)CCc1c(C)n[nH]c1C 12592269 QFOYIFDBSUEVDT-MHZLTWQESA-N 442.563 5.013 0 50 IKAA Cc1ccc(-c2ccc(C(=O)N(Cc3ccc(OCC4(C)COC4)cc3)C3CC3)cc2)cc1 14883678 AYOQQZNLGBQGTD-UHFFFAOYSA-N 441.571 5.882 0 50 IKAA O=C(Cc1csc(-c2ccccc2)n1)N(Cc1ccc(OCC2CCC2)cc1)C1CC1 20271539 GFGPZHWYAGEQJI-UHFFFAOYSA-N 432.589 5.723 0 50 IKAA Cc1ccc(N2C(=O)[C@@H]3C(c4ccccc4)(c4ccccc4)[C@@]3(c3ccc(C)cc3)C2=O)cc1 101339889 FGIUSXIGRUGQQA-DLFZDVPBSA-N 443.546 5.731 0 50 IKAA C[C@H]1[C@@H](O)CC[C@H]2[C@]1(C)CC[C@@]1(C)[C@@]2(C)CC[C@@]2(C)[C@@H]3CC(C)(C)CC[C@]3(C)CC[C@@]21C 1772588267 JQJATQNDKMXDFE-CQGRAOJOSA-N 442.772 8.639 0 50 IKAA biogenic C[C@H]1[C@H]2[C@H](C[C@H]3[C@H]4C[C@@H](C)[C@@]5(O)C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 1848443630 KEOLCBLQBIWDBI-ULRUJSDTSA-N 446.672 5.155 0 50 IKAA Cc1ccc(C)c(-n2nc(CCn3ccnc3)nc2Cc2ccc(F)cc2C(F)(F)F)c1 1875349402 VZWAUFLYPXTLBC-UHFFFAOYSA-N 443.448 5.072 0 50 IKAA Cc1cc(C)c2c(C)c(C(=O)NCc3ccc(Oc4ccc(C(C)C)cc4)cc3)oc2c1 2050024952 KJJIBJMDIXXVAA-UHFFFAOYSA-N 427.544 7.204 0 50 IKAA C/C=C/C=C/[C@H]1Cc2c(c(O)cc(O)c2-c2c(O)cc(O)c3c2C[C@H](/C=C/C=C/C)O3)O1 2332918072 DXVVLUUAFKQRHD-WGLIRXTISA-N 434.488 5.048 0 50 IKAA Cc1ccc(C)c(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)c1 731752 AYANAPLZLJPHLM-UHFFFAOYSA-N 449.963 5.387 0 50 IKAA COc1ccc(NC(=O)c2c(NC(=O)c3cccc(OC)c3)sc3c2CCCC3)cc1 951694 LYOYEYZYGIOFIE-UHFFFAOYSA-N 436.533 5.149 0 50 IKAA CCOC(=O)c1c(NC(=S)Nc2ccc3c(c2)OCO3)sc2c1CCCCCC2 1118017 KLZWBIPCHNRYJA-UHFFFAOYSA-N 432.567 5.121 0 50 IKAA Cc1ccccc1CN(c1ccc(C(=O)Nc2ccc(Cl)cc2C)cc1)S(C)(=O)=O 1129189 KVFHKFQGIUITAC-UHFFFAOYSA-N 442.968 5.175 0 50 IKAA CCOc1cc(OCC)cc(C(=O)Nc2ccc(Cl)c(NC(=O)c3ccco3)c2)c1 1208314 HAQUXOOOSHRPJS-UHFFFAOYSA-N 428.872 5.235 0 50 IKAA CC[C@@H](C)c1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 1236621 KVHYVNYSIHRMFU-GOSISDBHSA-N 438.549 5.018 0 50 IKAA O=c1c2ccccc2nc(SCc2ccc(Cl)c(Cl)c2)n1-c1ccc(Cl)cc1 1824712 NRWPPQXCUHCHKX-UHFFFAOYSA-N 447.774 6.638 0 50 IKAA O=C(Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1)C(c1ccccc1)c1ccccc1 2222859 UGBIZXNLFLPBMS-UHFFFAOYSA-N 438.914 6.919 0 50 IKAA CCOC(=O)c1c(NC(=O)[C@@H](CC)Oc2ccc(C)c(C)c2)sc2c1CC[C@@H](CC)C2 2783304 RNGKZPYJHVGDNU-YLJYHZDGSA-N 443.609 5.853 0 50 IKAA Brc1ccccc1OCc1ccc(-c2nc3c4ccccc4ncn3n2)cc1 2806330 SVTLMNHBNPKULC-UHFFFAOYSA-N 431.293 5.286 0 50 IKAA CCN(CC)c1ccc(NC(=O)c2cc(I)ccc2Cl)c(C)c1 2854506 MQHVMNZYHPNMHF-UHFFFAOYSA-N 442.728 5.352 0 50 IKAA CCCCCOc1ccc(NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)cc1 2981334 ZSJSASDPKMWTCA-UHFFFAOYSA-N 445.669 7.427 0 50 IKAA Nc1ccc2nc(-c3ccc(Oc4ccc(-c5nc6ccc(N)cc6[nH]5)cc4)cc3)[nH]c2c1 6444991 GLCPSWHSQFDBFV-UHFFFAOYSA-N 432.487 5.730 0 50 IKAA CC(C)c1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4s3)c2)cc1 9846223 DSSCVXDUCKWBMF-UHFFFAOYSA-N 431.586 6.214 0 50 IKAA Clc1cc2c(cc1CN1CCC(n3c([C@@H]4CCCO4)nc4ccccc43)CC1)OCO2 12246605 FDWIJWJNRXOJGX-NRFANRHFSA-N 439.943 5.107 0 50 IKAA C/C(=C\c1ccccc1)CN1CCC(n2nccc2NC(=O)c2ccccc2Cl)CC1 12714844 TWGUSLLFGSUERC-HTXNQAPBSA-N 434.971 5.529 0 50 IKAA c1ccc(N2N=C(c3ccco3)C[C@@H]2c2cn(-c3ccccc3)nc2-c2cccnc2)cc1 15685897 SNSKPFLFCFUDOX-RUZDIDTESA-N 431.499 5.883 0 50 IKAA COc1ccc(-c2csc(N3N=C(c4cccs4)C[C@H]3c3ccc(C)cc3)n2)cc1 28064566 UKKWIFMXKCDHBR-QFIPXVFZSA-N 431.586 6.544 0 50 IKAA Cc1cc(-c2csc3ncnc(N4CCN(Cc5ccccc5)CC4)c23)cc(C)c1C 54235497 RXIYIAJXICDNGE-UHFFFAOYSA-N 428.605 5.606 0 50 IKAA CCO[C@@H](Cc1ccc(OCCn2c(C)ccc2-c2ccc(SC)cc2)cc1)C(=O)O 146274983 MRWFZSLZNUJVQW-DEOSSOPVSA-N 439.577 5.297 0 50 IKAA investigational c1ccc(C[C@H](c2ccccc2)[Si](c2ccccc2)(c2ccccc2)c2ccccc2)cc1 169816201 XIUBQUJQDVXDJV-JGCGQSQUSA-N 440.662 5.723 0 50 IKAA O=C(NC[C@@H]1c2ccccc2CCN1CCCOc1cccc2ccccc12)C1=CCCC1 1776003158 CVXGJQAHHPXOAB-HHHXNRCGSA-N 440.587 5.435 0 50 IKAA O=C(CSCc1cccc(Cl)c1)Nc1ccccc1C(=O)NCCc1ccccc1 1146819 CCPVQFTYBXPTHQ-UHFFFAOYSA-N 438.980 5.184 0 50 IKAA CCCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCc1ccc(C(=O)OC)cc1 1797519 HQJXYJPPNORQAZ-UHFFFAOYSA-N 428.484 5.778 0 50 IKAA Cc1ccc(C)c(N(C(=O)CCc2ccccc2)c2nc(-c3ccccc3)c(C)s2)c1 2838997 MMBTYLZMBZDDRI-UHFFFAOYSA-N 426.585 7.033 0 50 IKAA CC1(C)C(=O)[C@](C)(CC(=O)c2ccc(F)cc2)C(=O)O[C@@H]1c1ccc(Br)cc1 2993200 UHZJZPLJWGIJRO-GCJKJVERSA-N 447.300 5.061 0 50 IKAA COc1cccc(CN2CCC(N(CCc3ccccc3)Cc3ccccc3)CC2)c1OC 8830243 DZMNESXMQJGKKI-UHFFFAOYSA-N 444.619 5.413 0 50 IKAA CCc1ccc(NC(=O)CSc2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)cc1 9411258 YYXRZSHXBGQKGM-UHFFFAOYSA-N 448.975 6.142 0 50 IKAA CCOc1ccc(-c2noc(CCC(=O)Nc3ccc(Cl)c(Cl)c3)n2)cc1OC 13494713 KWRFWZONZRETHP-UHFFFAOYSA-N 436.295 5.022 0 50 IKAA Cc1ccc([C@H](C)CCN2CCC3(CC2)C[C@H]3C(=O)NCc2ccccc2C(F)(F)F)o1 14983747 GXHOLLXHYSXJAY-UTKZUKDTSA-N 448.529 5.519 0 50 IKAA CCCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(C)cn2)c1 16319558 OFWQMMRXOGBWJN-HSZRJFAPSA-N 426.472 5.035 0 50 IKAA COc1ccccc1[C@H]1CC(c2ccccc2Cl)=NN1S(=O)(=O)c1ccccc1C 253426716 IILRWZVDJABZPJ-OAQYLSRUSA-N 440.952 5.197 0 50 IKAA CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@@]4(C)[C@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@@H]4[C@@H]3CC[C@H]2C1 257350710 ZLILDNLHVMTMDV-GEZHUEQESA-N 442.728 8.206 0 50 IKAA COCC(=O)Nc1ccc(NC(=O)c2[nH]c3ccc(Cl)cc3c2-c2ccccc2)cc1 824312942 IGQLKNTWEZMXCZ-UHFFFAOYSA-N 433.895 5.326 0 50 IKAA CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)Nc1nnc(-c2ccc(OC(F)F)cc2)s1 1775975400 IFFBXWNCBMSSLA-ZYHUDNBSSA-N 434.295 5.336 0 50 IKAA Cc1ccc(-c2cc(C(=O)NCc3ccc(Oc4ccc(Cl)c(C)c4)cc3)no2)cc1 1857800694 QABNJTHJDSWXBH-UHFFFAOYSA-N 432.907 6.334 0 50 IKAA CC1=C(C(=O)OC2CCCCCC2)[C@H](c2cccc(OCc3ccccc3)c2)NC(=O)N1 706487 DMESKGSHSCTCQG-DEOSSOPVSA-N 434.536 5.160 0 50 IKAA Cc1ccc(-n2c(SCC(=O)Nc3cc(Cl)ccc3C)nnc2-c2ccncc2)cc1 897273 BRSNEYWTTUPROQ-UHFFFAOYSA-N 449.967 5.330 0 50 IKAA O=C1C[C@H](c2nc3ccccc3n2Cc2ccc(F)cc2)CN1c1cccc2ccccc12 1122656 UNLQSNSELYRYOO-NRFANRHFSA-N 435.502 5.897 0 50 IKAA CC[C@H](Sc1nnc2c3ccccc3n(C(C)C)c2n1)C(=O)N[C@H](C)c1ccccc1 1131119 WYIJZAXDZVKRLO-UZLBHIALSA-N 433.581 5.309 0 50 IKAA COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)COc1ccccc1C 1132017 DSJOXWTZWKIBLC-UHFFFAOYSA-N 430.504 5.953 0 50 IKAA Nc1c(C(=O)Nc2nccs2)sc2nc3c(c(-c4ccccc4Cl)c12)CCCC3 1142531 MZHTVJVUJGLPPJ-UHFFFAOYSA-N 440.981 5.787 0 50 IKAA Cc1csc(NC(=O)c2sc3nc4c(c(C(F)(F)F)c3c2N)CCCCC4)n1 1875700 HFILRFKPBRIDPO-UHFFFAOYSA-N 426.489 5.183 0 50 IKAA CCOc1ccc2c(c1)-c1c(sn(-c3ccc(Cl)c(Cl)c3)c1=S)C(C)(C)N2 2055965 YNHOWDDZCMXVEP-UHFFFAOYSA-N 437.417 7.301 0 50 IKAA CCOC(=O)c1c(NC(=O)c2ccc3c(c2)OCO3)sc(C)c1-c1ccc(Cl)cc1 2103247 QSKASFWQXOSUET-UHFFFAOYSA-N 443.908 5.535 0 50 IKAA O=C(C[C@H](c1ccccc1Cl)[C@H]1CCCCCCC1=O)c1c(Cl)cccc1Cl 2171710 PSMANHDZVUVACW-IAGOWNOFSA-N 437.794 7.543 0 50 IKAA CCOc1ccc(C(=O)CSc2nnc(SCc3ccc(Cl)cc3)s2)cc1 2698950 NHDXVELUQMOIRS-UHFFFAOYSA-N 437.011 5.858 0 50 IKAA CCOc1ccc(OCc2ccc(-c3nnc(S)n3-c3ccc(OCC)cc3)o2)cc1 2792216 QSTZNNKOXRHUCK-UHFFFAOYSA-N 437.521 5.192 0 50 IKAA Cc1ccc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4F)nc3O2)cc1 2822675 IFGLJVXSSKBMIN-JOCHJYFZSA-N 430.508 5.782 0 50 IKAA CCc1nn(-c2ccccc2)c2nc(-c3ccccc3Cl)c3cc(OC)c(OC)cc3c12 2878729 WXTDJGRMYUJORI-UHFFFAOYSA-N 443.934 6.474 0 50 IKAA O=C(Nc1ccc(I)cc1Cl)C(c1ccccc1)c1ccccc1 2951678 KKUJFDSRCOIPOU-UHFFFAOYSA-N 447.703 5.715 0 50 IKAA Cc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4ccc(C)cc4o3)c2)cc1 2978601 YPPJAJRPJAVIFD-UHFFFAOYSA-N 435.936 5.892 0 50 IKAA O=C(Nc1ccc(OCc2ccccc2)cc1)c1cc2cc(Cl)cc(Cl)c2oc1=O 2999472 WYAKFHTZLBGIEL-UHFFFAOYSA-N 440.282 5.931 0 50 IKAA Clc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(Cl)cc2Cl)cc1 12192387 PTTWWHYHBOAEDB-IFMALSPDSA-N 429.734 6.889 0 50 IKAA CC(C)(C)C1=NN(c2nc(-c3cccs3)cc(C(F)(F)F)n2)[C@](O)(C(F)(F)F)C1 13642980 WXOVCCHDFUAXDZ-OAHLLOKOSA-N 438.397 5.087 0 50 IKAA CC1(C)C[C@H](C(=O)N(Cc2cccc(OCCc3cccs3)c2)C2CCCC2)CCO1 14980795 CFQCVRBYLNMQDQ-OAQYLSRUSA-N 441.637 5.846 0 50 IKAA CCOc1c(Br)cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)cc1OC 15856241 YYZLVPRWFFVVQZ-BOPFTXTBSA-N 448.338 5.093 0 50 IKAA CC(C)(Nc1ccccc1)c1nnnn1[C@H](/C=C\c1ccc(Cl)cc1Cl)C(C)(C)C 22203839 GRCZQAAWAHSMGU-XYELWLDHSA-N 444.410 6.628 0 50 IKAA C[C@H](c1nnc(-c2ccccc2F)s1)N1CCO[C@@H](c2ccccc2Br)C1 241383456 MVLKWFWRFVOSGB-FZKQIMNGSA-N 448.361 5.241 0 50 IKAA O=C(NC[C@H]1c2ccccc2CCN1CCOc1cccc2ccccc12)C1=CCCC1 1776003422 OPPASGWBUDVCQG-SANMLTNESA-N 426.560 5.045 0 50 IKAA CC(C)c1cc(NC(=O)N[C@H](CO)c2cccc(Cl)c2Cl)n(Cc2ccccc2)n1 1875337413 ZGNFEAQCSFASPY-LJQANCHMSA-N 447.366 5.217 0 50 IKAA COc1c(Br)c(Br)c(C)c(Br)c1Br 638434 OGXHSRAXVYFXCV-UHFFFAOYSA-N 437.751 5.054 0 50 IKAA Cc1ccc(NC(=O)c2sc3nc(-c4cccs4)cc(C(F)(F)F)c3c2N)cc1 712198 ZNTURIUEWBRILG-UHFFFAOYSA-N 433.480 6.187 0 50 IKAA Cc1ccc(NC(=O)c2ccc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)c(C)c1 817330 DDLNKABVCAMOJY-UHFFFAOYSA-N 436.577 5.139 0 50 IKAA CCOC(=O)c1c(NC(=O)c2ccco2)sc(C(=O)Nc2cccc(Cl)c2C)c1C 863392 JOKKYMXZOXMJIH-UHFFFAOYSA-N 446.912 5.293 0 50 IKAA Cc1cccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccc(C)c(C)c2)c1 1146814 RAVDSGAORMHDSL-UHFFFAOYSA-N 442.588 5.514 0 50 IKAA Cc1ccc(-c2nc(NC(=O)[C@H](C)n3cc(Br)c(C)n3)sc2C)cc1C 2785015 NNZFIUUBRSMMDS-ZDUSSCGKSA-N 433.375 5.202 0 50 IKAA Cc1cc(I)ccc1NC(=O)[C@H](C)Sc1ccc(Cl)cc1 2838064 YVEIRUDVOKLCDG-NSHDSACASA-N 431.726 5.372 0 50 IKAA O=C(CCCOc1ccc(Cl)cc1Cl)Nc1cc(Cl)c(Cl)cc1Cl 2870791 SCYRLSWYQFIUFJ-UHFFFAOYSA-N 427.542 6.751 0 50 IKAA Cc1cc(C(F)(F)F)nc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)n1 2880983 WPXIYVQUQGXIPO-UHFFFAOYSA-N 429.773 5.207 0 50 IKAA CC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc(N3CCCCC3)c(Cl)c2)c1 2984818 NVLAMGXDHHQQIL-UHFFFAOYSA-N 431.989 5.244 0 50 IKAA Cc1cccc2nc(C(=O)N3CCC[C@H](C(=O)c4ccc(Oc5ccccc5)cc4)C3)cn12 11816544 UQLSSGDFDAGRHS-NRFANRHFSA-N 439.515 5.170 0 50 IKAA CCOc1cc(CNCc2ccccn2)cc(Br)c1OCc1ccccc1 13946002 KGEDTMUOHJXNFL-UHFFFAOYSA-N 427.342 5.112 0 50 IKAA CC(C)CCN[C@@H]1CCc2c(sc3ncn(Cc4cccc(C(F)(F)F)c4)c(=O)c23)C1 14981522 ROXXAIACSIZVSI-QGZVFWFLSA-N 449.542 5.018 0 50 IKAA Clc1cccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccccc4)=NN32)c1 17265244 HDRLSWSVJAQBLU-UNMCSNQZSA-N 439.740 6.345 0 50 IKAA CCN(CC)CCNc1cc(C)nc2c(-c3ccc(Cl)cc3)c(C(F)(F)F)nn12 21790443 XHSMINBAHQNPMR-UHFFFAOYSA-N 425.886 5.131 0 50 IKAA COc1ccc(Br)cc1[C@@H]1Oc2ccccc2[C@@H]2CC(c3ccccc3)=NN21 25583348 FQEXLYZAJNXJBL-REWPJTCUSA-N 435.321 5.700 0 50 IKAA CC(=O)O[C@H]1CC[C@@]2(CO)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1 34609624 ZUYKAEVLUWUNMD-KVHJHAPGSA-N 444.700 6.932 0 50 IKAA biogenic,in-vitro COc1ccc(CN2CCC[C@H](c3n[nH]cc3-c3cccc(C(F)(F)F)c3)C2)cc1OC 43005001 XZQQWSCOYRNXPN-SFHVURJKSA-N 445.485 5.492 0 50 IKAA CN(C[C@H](O)COc1ccc(C(C)(C)c2ccccc2)cc1)[C@H]1CCCc2ccccc21 239412567 SWALGPRZWCNYDD-LSYYVWMOSA-N 429.604 5.762 0 50 IKAA CCn1nc(C)c(/C=C2\C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]2O)c1C 253508315 DGHNSOORNPGMCA-RTEDZHTQSA-N 426.645 5.278 0 50 IKAA CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3C[C@@H](OC(=O)c3ccccc3)[C@@]12C 253611265 ISNRJHYMWLUQIR-NNGYEXEJSA-N 436.592 5.639 0 50 IKAA CC(=O)O/C=C(\C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3C(=O)C[C@]12C 257350444 XMNVJWVQDFNIJF-HAJJVBSKSA-N 430.585 5.223 0 50 IKAA CC(C)(C)n1cc(C(=O)OC[C@@H]2CCCC[C@@H]2C(F)(F)F)c(-c2ccccc2Cl)n1 1875343156 FAONHLNZWGFMSM-YOEHRIQHSA-N 442.909 6.484 0 50 IKAA COc1ccc(NC(=O)[C@@]2(C)Cc3cc(Cl)ccc3C(=O)O2)cc1Cc1ccccc1 1875343565 NJLMIAADFTUHJJ-RUZDIDTESA-N 435.907 5.050 0 50 IKAA Fc1cc(F)cc(-n2nc(C(F)F)nc2Cc2csc(COc3ccccc3)n2)c1 1875349065 LNVXJIKBVOEZTL-UHFFFAOYSA-N 434.418 5.109 0 50 IKAA Cc1cc(NC(=O)[C@H](C)Oc2ccc3c(c2)CCC3)n(-c2ccccc2C(F)(F)F)n1 2325842836 JXQKXMPEIACKNH-HNNXBMFYSA-N 429.442 5.094 0 50 IKAA CC(C)(C)c1cc(C(F)(F)F)nc(SCC(=O)Nc2ccc(Cl)cc2Cl)n1 900399 POKWEFVOOFTHGB-UHFFFAOYSA-N 438.302 5.831 0 50 IKAA COC(=O)c1c(NC(=O)c2csc(C)c2C)sc(C(=O)Nc2ccccc2C)c1C 1003206 UQIBKWSYTVADPV-UHFFFAOYSA-N 442.562 5.334 0 50 IKAA COc1cc(C(=O)n2c(SCc3ccc(C)cc3)nc3ccccc32)cc(OC)c1OC 1143202 QKVKDMCFFLISCP-UHFFFAOYSA-N 448.544 5.351 0 50 IKAA Cc1cccc(NC(=O)c2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc2)c1 1211877 QCNUCPNTIPADQK-UHFFFAOYSA-N 429.303 5.572 0 50 IKAA CCOc1cccc2c1N(C(=O)c1cccc(F)c1)C(C)(C)c1ssc(=S)c1-2 2060920 KLWKZOIDCQOFSQ-UHFFFAOYSA-N 431.579 6.639 0 50 IKAA CC(C)(C)c1ccc(C(=O)Nc2sc3c(c2C(=O)NC[C@H]2CCCO2)CCCC3)cc1 2198861 IBHAFBRJWVXJFS-GOSISDBHSA-N 440.609 5.086 0 50 IKAA Cc1cc(Oc2coc3cc(OCC(=O)Nc4ccccc4)ccc3c2=O)cc(C)c1Cl 2837045 BFWJDZACNXXIFL-UHFFFAOYSA-N 449.890 5.873 0 50 IKAA Cc1cc(-c2ccc(NC(=O)[C@H]3CC34CCC4)c(C)c2)ccc1NC(=O)[C@H]1CC12CCC2 2843198 PGFNSSJSVQWIOH-FGZHOGPDSA-N 428.576 6.228 0 50 IKAA Cc1ccc(CSc2oc(-c3cccs3)nc2S(=O)(=O)c2ccccc2)cc1 8591744 YXPAZOUBNFCRJQ-UHFFFAOYSA-N 427.572 5.837 0 50 IKAA O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(Cl)cc1Cl 9425508 JKSGOXSPQZYELQ-UHFFFAOYSA-N 427.662 5.792 0 50 IKAA Nc1c(C(=O)Nc2ccc(Cl)cc2)sc2nc(-c3ccccc3)cc(C(F)(F)F)c12 10013025 ISKRUXIDPRTGAM-UHFFFAOYSA-N 447.869 6.470 0 50 IKAA COc1cccc(-c2nc3cc(SC)ccc3cc2CN(C(=O)c2ccco2)C2CC2)c1 12128950 OYMRFYVUXSJUFB-UHFFFAOYSA-N 444.556 6.030 0 50 IKAA O=C(c1ccc(C(F)(F)F)cc1)N(Cc1cccc(OCCN2CCCCC2)c1)C1CC1 12191083 OBXVOHUXVDOQNE-UHFFFAOYSA-N 446.513 5.375 0 50 IKAA CC1(C)C[C@H](C(=O)N(Cc2cccc(OCc3ccc(F)cc3)c2)C2CCCC2)CCO1 14995271 AUXGHZUOPVCUBT-JOCHJYFZSA-N 439.571 5.881 0 50 IKAA O=C(Nc1nnc(-c2ccncc2)s1)c1cc(-c2cccnc2)nc2ccc(Cl)cc12 16392420 LUIDTRISOAGLPP-UHFFFAOYSA-N 444.907 5.116 0 50 IKAA Clc1ccccc1[C@@H]1C2=C(N=C3N=CNN31)c1ccccc1O[C@H]2c1ccccc1Cl 19799276 ZQUHRYQPJMGUNJ-PKTZIBPZSA-N 447.325 5.798 0 50 IKAA O=C1N(Cc2ccccc2Cl)c2ccccc2[C@@]12NN=C(c1cccc(Cl)c1)S2 142650448 NZXCHMBHJIGSAZ-QFIPXVFZSA-N 440.355 5.391 0 50 IKAA N#Cc1ccc(-n2c3ccc(Br)cc3c3cc(Br)ccc32)cc1 220887662 HNMJYYKKLWEDGW-UHFFFAOYSA-N 426.111 6.180 0 50 IKAA O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccccc3)[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 239310100 IBKYNEFOMSOAHD-QHAWAJNXSA-N 439.298 5.045 0 50 IKAA COc1ccc2cc(-c3oc4c(c(C)cc5oc(=O)cc(C)c54)c3CC(=O)O)ccc2c1 1857526313 ZKLWLOJGNRJODW-UHFFFAOYSA-N 428.440 5.612 0 50 IKAA CS(=O)(=O)c1cccc(OC(=O)c2c(F)cccc2Sc2ccc(Cl)cc2)c1 1875307115 KVTVMZMSMCCOGE-UHFFFAOYSA-N 436.913 5.253 0 50 IKAA O=C(Nc1cccc(-c2ccc(Cl)c(Cl)c2)c1)N1CCCC[C@@H]1C1CCOCC1 1875339088 VUDIPZFWPNRLDV-JOCHJYFZSA-N 433.379 6.473 0 50 IKAA C[C@@H](CC(=O)N1C(=O)OC[C@H]1c1ccccc1)c1cn(Cc2ccccc2)c2ccccc12 643589 JMKHMPCWYVWVRX-FNZWTVRRSA-N 438.527 5.903 0 50 IKAA O=C(COc1ccc(Cl)cc1)Nc1cccc(NC(=O)COc2ccc(Cl)cc2)c1 673338 DGSQZDXSQXXMBL-UHFFFAOYSA-N 445.302 5.028 0 50 IKAA CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)[C@@H](C)Oc1ccccc1OC 1151854 XDGNKTVCVVNEAO-MRXNPFEDSA-N 439.533 5.315 0 50 IKAA CCOC(=O)[C@@H](CC)Oc1ccc2c(=O)c(Oc3cc(C)c(Cl)c(C)c3)coc2c1 1775136 QLJAJEGLWNTWDS-GOSISDBHSA-N 430.884 5.576 0 50 IKAA O=C(Oc1ccccc1)c1cc(-c2ccc(Cl)cc2)nc2ccc(Br)cc12 2285025 JLLGEMBISSLMPJ-UHFFFAOYSA-N 438.708 6.537 0 50 IKAA COc1ccc(-c2cc(C3CC3)nc3sc(C(=O)c4ccc(Cl)cc4)c(N)c23)cc1 2452590 BDJJRYLKAXVIMD-UHFFFAOYSA-N 434.948 6.316 0 50 IKAA COC(=O)c1c(NC(=O)c2cc(-c3ccc(C)s3)nc3ccccc23)sc(C)c1C 2736583 FNWAFRRFPGKQJV-UHFFFAOYSA-N 436.558 5.989 0 50 IKAA Cc1cc(Cl)ccc1OCCCC(=O)Nc1sc2c(c1C(N)=O)CCCCCC2 2742947 ARAXHXVCKSWEOP-UHFFFAOYSA-N 434.989 5.266 0 50 IKAA Cc1c(C(=O)Nc2ccc(Cn3cccn3)cc2)c(-c2ccccc2)nn1-c1ccccc1 2743987 BOCCWUCQTBAHNT-UHFFFAOYSA-N 433.515 5.345 0 50 IKAA COc1ccccc1NC(=O)c1c(NC(=O)c2cccc3ccccc23)sc(C)c1C 2840616 IEXUOPUGPXMQAQ-UHFFFAOYSA-N 430.529 6.031 0 50 IKAA O=C(COc1ccc(Cl)cc1)N[C@H](c1ccccc1)c1ccccc1Br 2855575 HZLAHSXJNOCGMR-OAQYLSRUSA-N 430.729 5.387 0 50 IKAA COc1cc2c(CC(=O)Nc3ccccc3)c(O)c(C)c(NCc3ccco3)c2cc1OC 3187102 BHOQQULDEUJYJJ-UHFFFAOYSA-N 446.503 5.257 0 50 IKAA Cc1cc(C)c(CN2CCC(n3nccc3NC(=O)c3ccccc3Cl)CC2)cc1C 11818842 HZIYQSBATGNZGL-UHFFFAOYSA-N 436.987 5.551 0 50 IKAA O=C(Nc1nnc(/C=C/c2ccccc2Cl)s1)Nc1ccc(Cl)cc1Cl 17162619 ZXNRQHPDZMBBPE-VMPITWQZSA-N 425.728 6.313 0 50 IKAA O=C(CSCc1cccc(Br)c1)NCCSc1ccc(Cl)cc1 20238267 VALGMOMJQYUGBF-UHFFFAOYSA-N 430.820 5.244 0 50 IKAA Clc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc(Cl)c(Cl)c2)cc1 25576313 NHYYOSCGYDQLFO-RBBKRZOGSA-N 429.734 6.889 0 50 IKAA CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@@](=O)(c1ccc(N(C)C)cc1)[C@@H](O)c1ccccc1F 239338614 KVALJVQIKPOBBW-GIXDEUJESA-N 447.531 5.964 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2C=C[C@@]2(C)[C@@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@H]32)C1 257348023 ASDNAJPPNCFFSI-PJMRAVJPSA-N 442.728 8.061 0 50 IKAA CCOc1ccc([C@H]2C[C@H]2C(=O)Nc2ccccc2-c2nc(-c3ccc(C)s3)no2)cc1 1775964766 BQVPKGUIOQLAAJ-WOJBJXKFSA-N 445.544 5.914 0 50 IKAA COc1ccc(C(=O)Nc2sc([C@H]3C[C@H]3c3ccccc3)nc2-c2ccccc2)cc1 1857799178 PYUDOAJQLBCJBZ-VXKWHMMOSA-N 426.541 6.342 0 50 IKAA C[C@@]1(Cc2ccc(OC(F)(F)F)cc2)CCCN1C(=O)Nc1ccc(C(F)(F)F)cc1 1875306231 YBTCAZDWCBXUHG-IBGZPJMESA-N 446.391 6.233 0 50 IKAA Cc1ccncc1NC(=O)Cc1cc(Cl)cc(/C=C(/c2ccccc2)C(F)(F)F)c1 1875335591 WLFQCYKMUSGMFP-NDENLUEZSA-N 430.857 6.328 0 50 IKAA O=C(CC1c2ccccc2Oc2ccccc21)NS(=O)(=O)CCCC1CCCCC1 1875343117 RCWJDXAXLLHWJC-UHFFFAOYSA-N 427.566 5.121 0 50 IKAA NC(=O)c1ccc(-c2nc(COC(=O)Cc3cc(Cl)cc4ccccc34)cs2)cc1 2325852444 GCNMMTSYXIMGEY-UHFFFAOYSA-N 436.920 5.002 0 50 IKAA C[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(Cl)c2)c1)c1ccccc1 638556 GRORNAPSWWSAEQ-CQSZACIVSA-N 449.359 5.285 0 50 IKAA Cc1ccnc(NC(=O)c2cc3nc(-c4ccc(Cl)s4)cc(C(F)(F)F)n3n2)c1 654184 MYBVSJVJSAQDGV-UHFFFAOYSA-N 437.834 5.086 0 50 IKAA Cc1ccc(Nc2nc(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)cs2)cc1C 712706 ADNFQLSOFRCMDG-UHFFFAOYSA-N 427.595 5.345 0 50 IKAA COc1cc2c(-c3ccccc3Cl)nc3c(c(C)nn3-c3ccccc3)c2cc1OC 988491 WDWFNPVEERMAJN-UHFFFAOYSA-N 429.907 6.220 0 50 IKAA O=C(Nc1ccc(Br)cc1)[C@H]1CC=CC[C@H]1C(=O)Nc1ccccc1Cl 1050168 MCICCZJFQPMTAQ-JKSUJKDBSA-N 433.733 5.262 0 50 IKAA Cc1ccc(SCc2ccc(C(=O)Nc3ccccc3C(=O)N3CCOCC3)cc2)cc1 1079824 PJYYFBWYNAQDGG-UHFFFAOYSA-N 446.572 5.012 0 50 IKAA Cc1cc(C)c(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)c(C)c1 1146311 KNTQHJHKHRDZBK-UHFFFAOYSA-N 443.956 5.710 0 50 IKAA COc1ccc(-c2oc3ccccc3c(=O)c2OCc2ccc(C(=O)OC(C)C)cc2)cc1 1978353 UIDMZNLXGWMOCQ-UHFFFAOYSA-N 444.483 5.613 0 50 IKAA COc1ccc(C(=O)C[C@H](Sc2ccc(Cl)cc2)c2ccc(SC)cc2)cc1 2582780 WLWZENOWLUMONR-QHCPKHFHSA-N 429.006 7.177 0 50 IKAA Cc1ccc(CSc2nnc3c(n2)O[C@@H](c2ccc(C)s2)Nc2ccccc2-3)cc1 2977899 YHJXDDKYQGNCTD-NRFANRHFSA-N 432.574 6.012 0 50 IKAA Clc1ccc2c(c1)[C@H]1CC(c3ccccc3)=NN1[C@@H](c1ccc(Br)cc1)O2 8768439 ONDZOWGGSNBILP-IFMALSPDSA-N 439.740 6.345 0 50 IKAA Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3ccc(C(C)C)cc3)cc2)CC1 9232623 UJQHBWNJIKNJCV-UHFFFAOYSA-N 441.575 5.333 0 50 IKAA C[C@H]1C[C@H](C)CCN1C(=O)CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2 9556694 ZYRVCLZZVJSJRM-KGLIPLIRSA-N 435.515 5.000 0 50 IKAA COc1ccccc1[C@H]1CCCN1Cc1nc(-c2cc3c(cc2Cl)OCO3)oc1C 12453767 JSUYQPIJWVUBEY-LJQANCHMSA-N 426.900 5.378 0 50 IKAA CC(=O)c1ccc(NC(=O)N2CCC[C@@H](C(=O)c3ccc(-c4ccccc4)cc3)C2)cc1 12479342 ACTNYBUNURCCED-XMMPIXPASA-N 426.516 5.683 0 50 IKAA O=c1oc2ccccc2c(O)c1[C@@H]1C[C@H](c2ccc(-c3ccccc3)cc2)Cc2ccccc21 14951514 FVQITOLOYMWVFU-SHQCIBLASA-N 444.530 7.028 0 50 IKAA biogenic,in-vitro Cc1cc(Cl)ccc1O[C@H](C)c1nnc(SCc2cccc(C(F)(F)F)c2)n1C 19634968 LOUUSQYLLJPAJH-CYBMUJFWSA-N 441.906 6.228 0 50 IKAA CCCCCCN(Cc1ccccc1)C(=O)[C@H](C)C(O)(c1ccccc1)c1ccccc1 71770277 PIXIMVKECQKBIL-DEOSSOPVSA-N 429.604 6.168 0 50 IKAA CCCCCCn1c(=O)c(C(=O)Nc2ccccc2C(F)(F)F)c(O)c2ccccc21 299738195 INTBNCWCYSWOFB-UHFFFAOYSA-N 432.442 5.559 0 50 IKAA COc1ccc2cc1OCCCCN(Cc1[nH]cnc1C)CCc1c([nH]c3ccccc13)C2 1857701619 XCQHHWFNDSODNH-UHFFFAOYSA-N 444.579 5.016 0 50 IKAA C[C@H](NS(=O)(=O)Cc1ccsc1C(=O)O)c1ccc(-c2ccc(Cl)cc2)s1 2325875891 FBTIEVLCOXXFAX-NSHDSACASA-N 441.983 5.009 0 50 IKAA COc1ccc(-n2nc3cc(C)c(NC(=O)c4sc5ccccc5c4Cl)cc3n2)cc1 722924 HEWRQWOJQCZYPY-UHFFFAOYSA-N 448.935 5.858 0 50 IKAA O=C(COc1ccc(Cl)cc1Cl)Nc1nnc(COc2ccc(Cl)cc2)s1 987637 XIIKXNRWASFLAL-UHFFFAOYSA-N 444.727 5.095 0 50 IKAA CSc1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2)c1 1051588 JHBJMVHTAACQHR-UHFFFAOYSA-N 446.981 5.423 0 50 IKAA O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccccc21)c1ccc(Cl)s1 1064803 GWLRXLDJYSRUID-NRFANRHFSA-N 432.328 5.062 0 50 IKAA COc1ccc(Br)cc1C(=O)Nc1ccc(-c2nc3ccc(C)cc3o2)cc1 1185933 TYGMUNMHGLJXEF-UHFFFAOYSA-N 437.293 5.827 0 50 IKAA CCOc1ccc(NC(=O)[C@H](C)Sc2ncnc3sc(-c4ccccc4)cc23)cc1 1789830 LDDHFKHHSOMSPZ-HNNXBMFYSA-N 435.574 5.876 0 50 IKAA Cc1cc(Br)cc(C(C)(C)C)c1OC(=O)Nc1cccc(C(F)(F)F)c1 2167833 WGVBOAAMFIEPJL-UHFFFAOYSA-N 430.264 6.685 0 50 IKAA COc1ccc(NC(=O)C2(c3ccc(NC(=O)c4ccc(OC)cc4)cc3)CCCC2)cc1 8682789 VLSCYHLDGQJLAC-UHFFFAOYSA-N 444.531 5.407 0 50 IKAA CC1(C)C[C@H]([C@@H](CCN(Cc2ccccc2)C(=O)c2ccco2)c2ccc(F)cc2)CCO1 8687481 ZPUAFDXIOKZSHO-NOZRDPDXSA-N 449.566 6.440 0 50 IKAA C[C@@H](Cc1cccs1)NC(=O)CC[C@]1(Cc2ccc(-c3ccccc3)cc2)CCC(=O)N1 14964810 LPUYXFSZSBRGIR-CCLHPLFOSA-N 446.616 5.134 0 50 IKAA COc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2cccc(C(C)=O)c2)c1OC 19772270 HYLQPRGSYLXKKM-HHHXNRCGSA-N 440.543 5.535 0 50 IKAA CCOc1cccc2c1O[C@@H](c1ccc(OC)c(OC)c1)N1N=C(c3cccs3)C[C@@H]21 169685663 ZDVSAQCEHFPQNZ-UUOWRZLLSA-N 436.533 5.406 0 50 IKAA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(Cl)c(F)c2)cc1OC 245257062 WCOMJRICIWCVNA-RDPSFJRHSA-N 438.886 5.739 0 50 IKAA c1ccc(-c2noc(CSc3nnc(Cc4cccs4)n3-c3ccccc3)n2)cc1 1112486 RJHCGCBEVHOGBY-UHFFFAOYSA-N 431.546 5.262 0 50 IKAA CCOC(=O)c1c(NC(=O)/C=C/c2ccc(Cl)c(Cl)c2)sc(C(C)=O)c1C 1113880 LFFPTKCQXOLJIM-SOFGYWHQSA-N 426.321 5.395 0 50 IKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C)c2C)c2ccccc2Cl)cc1 1133683 DRRPXISGSIIIFJ-UHFFFAOYSA-N 442.968 5.099 0 50 IKAA O=C(NC(=S)Nc1ccc2oc(-c3ccc(F)cc3Cl)nc2c1)c1cccs1 1177648 HIAFERXPKMLQAH-UHFFFAOYSA-N 431.901 5.476 0 50 IKAA O=C(COC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)c1ccccc1 2078770 UCLOGCAKWNCXCV-UHFFFAOYSA-N 444.490 6.004 0 50 IKAA Cc1c(Cc2ccccc2)sc(NC(=O)C(c2ccccc2)c2ccccc2)c1C(N)=O 2134674 YRRSIONGWGINRO-UHFFFAOYSA-N 440.568 5.517 0 50 IKAA O=C(NC(=S)Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1)c1cccc(Cl)c1 2260249 FCMOXURDUSWETM-UHFFFAOYSA-N 442.327 5.928 0 50 IKAA Cc1ccc2nc(NC(=O)c3cc(-c4ccc5c(c4)OCO5)nc4ccccc34)sc2c1 2818665 WMYQDRLRUOYJNC-UHFFFAOYSA-N 439.496 5.801 0 50 IKAA S=C(Nc1ccc(Oc2ccccc2)cc1)Nc1ccc(Br)cc1Cl 2859206 RPMZWFSDKFSDRI-UHFFFAOYSA-N 433.758 6.704 0 50 IKAA C[C@H](CNC(=O)c1cccs1)Oc1ccc(CN(C)Cc2ccc3ncccc3c2)cc1 12242885 UDGYDILTLPOXTJ-LJQANCHMSA-N 445.588 5.126 0 50 IKAA COc1ccccc1[C@H]1c2[nH]c3ccccc3c2CCN1C(=O)CCc1scnc1C 12440375 OAXKTKZBXHBOPN-VWLOTQADSA-N 431.561 5.048 0 50 IKAA O=C(NCCC(c1ccccc1)c1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl 13320437 FGSDRNYBYFOLIG-UHFFFAOYSA-N 432.873 6.703 0 50 IKAA Cc1ccc(CSc2nc3sc4c(c3c(=O)n2Cc2ccncc2)CCCC4)cc1 17098620 KNACKOLSLLUZAC-UHFFFAOYSA-N 433.602 5.381 0 50 IKAA COc1ccccc1OCC[C@@H]1CN(C(C)C)C(=O)C1(c1ccccc1)c1ccccc1 71769346 WQOXSHBIHNYKFU-XMMPIXPASA-N 429.560 5.317 0 50 IKAA CCCC[Sn](CCCC)(CCCC)c1csc(C(C)(C)O)n1 169822360 WJUIBBUNTDEGNX-UHFFFAOYSA-N 432.262 5.427 0 50 IKAA CC(C)n1c(-c2ccc(Cl)cc2Cl)nn(CN2CCC[C@@H]3CCCC[C@H]32)c1=S 229999360 RWGDUDCBAGTJRV-HNAYVOBHSA-N 439.456 6.581 0 50 IKAA COc1ccc(C2=NN3[C@H](c4ccc(C(C)C)cc4)Oc4ccccc4[C@H]3C2)cc1OC 245237994 BPXVUADICNNCFX-KCWPFWIISA-N 428.532 6.070 0 50 IKAA CCCN1c2ccccc2N=C2C[C@H](c3ccccc3)CC(O)=C2[C@H]1c1ccc(OC)cc1 245325923 HTLLYNIQBSCNJA-PZGXJGMVSA-N 438.571 7.129 0 50 IKAA O=C1C[C@H](c2ccc(Br)s2)c2cn(Cc3ccccc3)c3cccc(c23)N1 263587403 GNDSIODIESEPIL-HNNXBMFYSA-N 437.362 5.988 0 50 IKAA Cc1ccc(-c2csc(NC(=O)N3CCC[C@@H]3c3ncc(-c4ccccc4)[nH]3)n2)cc1 1875391427 VGYRWVUSDAQPNN-OAQYLSRUSA-N 429.549 5.878 0 50 IKAA Cc1ccc(Sc2c(Cl)cccc2NS(=O)(=O)c2cnn(C3CCCC3)c2)cc1 2325825613 WYZBTLHVGVRFGH-UHFFFAOYSA-N 448.013 5.912 0 50 IKAA CCN(CC)c1ccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2CC)cc1 1076947 DQTUTHHKORTUPK-UHFFFAOYSA-N 444.004 5.195 0 50 IKAA CCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCC(=O)c1ccc(OC)c(OC)c1 1155707 UGFRTGDTFLKPOY-UHFFFAOYSA-N 444.483 5.301 0 50 IKAA biogenic O=C(NC(=S)Nc1nc(-c2ccc3ccccc3c2)cs1)c1cc2ccccc2o1 1157999 ZMNXJKBYSCSJBI-UHFFFAOYSA-N 429.526 5.836 0 50 IKAA CCCCNC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Cl)c(Cl)c1)N2 2088322 GXUCNLACTMFVFU-UKRRQHHQSA-N 435.277 5.380 0 50 IKAA O=C(NC(=S)Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1)c1ccccc1Cl 2262714 SRKUZSXUYHOXAO-UHFFFAOYSA-N 442.327 5.928 0 50 IKAA COc1ccc(Br)cc1C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 2951726 KEZBZQIMHFEQKX-UHFFFAOYSA-N 442.153 5.748 0 50 IKAA COc1cc(OC)c(NC(=O)Nc2c(C)nn(Cc3cccc(C)c3)c2C)cc1Cl 13331655 DVDMNXRJAUNVEV-UHFFFAOYSA-N 428.920 5.171 0 50 IKAA CC[C@H](NC(=O)CCn1nc(C(F)(F)F)c(Cl)c1C)C12CC3CC(CC(C3)C1)C2 13959877 KSTOIKQPUQJEIZ-OCABNYQQSA-N 431.930 5.365 0 50 IKAA CC(C)C(=O)N1CCOc2c(cc(-c3cccc(Cl)c3)cc2OC[C@@H]2CCCCO2)C1 14996075 SGILNXKDWWCMSS-QFIPXVFZSA-N 443.971 5.332 0 50 IKAA Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1CN1CCOc2ccc(Cl)cc2C1 15076924 ZYQCAXXLBPZAID-UHFFFAOYSA-N 433.291 5.080 0 50 IKAA COCO[C@@H]1C=C([C@@]2(O)C[C@H]3CC[C@@]2(/C=C/Oc2ccc(OC)cc2)C3(C)C)CCC1 216515567 SUCXDHDAXGASGW-STUXQECASA-N 428.569 5.245 0 50 IKAA CC(=O)Nc1ccccc1-c1nc2ccccc2nc1OCC(=O)c1ccc2ccccc2c1 816285 PSWCMRUPQIMNNA-UHFFFAOYSA-N 447.494 5.670 0 50 IKAA Cc1cccc(C(C)C)c1NC(=O)c1ccc(C(=O)Nc2c(C)cccc2C(C)C)nc1 1139834 YRNSQFOCFHMREP-UHFFFAOYSA-N 429.564 6.450 0 50 IKAA CCC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cc(Cl)ccc3C)C(=O)[C@@H]12 1168195 UGROLCMXIFZHQM-AYIBLLACSA-N 427.931 5.609 0 50 IKAA O=S(=O)(NC[C@H](Nc1cccc2ccccc12)c1ccccc1)c1ccc(Cl)cc1 1788906 QJWUWGILRWWTPR-DEOSSOPVSA-N 436.964 5.625 0 50 IKAA O=C(COc1c(F)c(F)cc(F)c1F)Nc1nc(-c2cccc3ccccc23)cs1 2742496 WOSASNQFQBYMJV-UHFFFAOYSA-N 432.398 5.537 0 50 IKAA O=C(NC(=S)Nc1cccc2cc(O)ccc12)c1ccc(OCc2ccccc2)cc1 2872320 JTSCSVOFXDWRNN-UHFFFAOYSA-N 428.513 5.251 0 50 IKAA CCCc1sc(NC(=O)c2cc(OC)c(OC)c(OC)c2)nc1-c1ccc(C)c(C)c1 2982463 HECJDKUZULTBJW-UHFFFAOYSA-N 440.565 5.658 0 50 IKAA Cc1cc(C)c(C(=O)c2ccc(C(=O)N[C@@H](C)C34CC5CC(CC(C5)C3)C4)cc2)c(C)c1 4614318 DQYHLMDNBLKRNE-BITABPLHSA-N 429.604 6.178 0 50 IKAA CCCCCCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCC(=O)c1ccccc1 11692383 VTERDMJGHXEUDC-UHFFFAOYSA-N 440.539 6.845 0 50 IKAA CCN(Cc1ccccc1)c1nc(CNC(=O)c2ccccc2SC)nc2ccccc12 12244551 MXEQRYWBCGMRCQ-UHFFFAOYSA-N 442.588 5.308 0 50 IKAA Cn1c2ccccc2c2nnc(SCc3csc(C45CC6CC(CC(C6)C4)C5)n3)nc21 12428115 VSOWEBHAKNYTCD-UHFFFAOYSA-N 447.633 5.733 0 50 IKAA CC(=O)c1cc(CC(=O)N[C@H]2CCCc3c2cnn3-c2ccc(C(C)(C)C)cc2)cs1 12593458 DFDBLVYTDLUIKF-NRFANRHFSA-N 435.593 5.170 0 50 IKAA CC(C)c1cc(-c2nnc(SCC(=O)N[C@H]3CCCC[C@@H]3C(C)(C)C)n2C)cs1 13322913 FYWNNAQHIRSLNQ-IRXDYDNUSA-N 434.675 5.480 0 50 IKAA COc1cccc(C[C@@H](C)N2CCC(n3nccc3NC(=O)Nc3ccccc3C)CC2)c1 19607928 BWYVJHGRJVTHSD-HXUWFJFHSA-N 447.583 5.112 0 50 IKAA COc1ccccc1[C@@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3ccco3)=NN21 25559809 ZQLZSUTVFARGDZ-UWJYYQICSA-N 425.282 5.293 0 50 IKAA CCOC(=O)c1cc(C(=O)c2ccc(Cl)cc2)n2cnc(-c3ccccc3Cl)cc12 25576095 AHMRIOXVIUTAPT-UHFFFAOYSA-N 439.298 5.716 0 50 IKAA COc1ccc(Br)cc1[C@H]1Oc2ccccc2[C@@H]2CC(c3ccc(C)cc3)=NN21 25582711 YCTWYGIHODUDOI-XUZZJYLKSA-N 449.348 6.008 0 50 IKAA CC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4=C(c4ccccc4)c4ccccc4)[C@H]3C2=O)cc1 225349155 MRUOIWLNCJRXQQ-NQPYUKKHSA-N 445.518 5.313 0 50 IKAA CC(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@H]3CC=C4C=C(OC5CCCC5)CC[C@]4(C)[C@@H]3CC[C@]21C 257357366 NSRLWNNZHGRGJS-BUNJHDQMSA-N 440.624 6.293 0 50 IKAA CCC[C@@H](CC1CCCC1)C(=O)N(C)C1CCC(Nc2ncnc3c2SCCC3)CC1 1875338331 UKXINNMOPWJGDO-MWXLCCTBSA-N 444.689 5.693 0 50 IKAA C[C@H](Nc1ccc(Cl)cc1Cl)C(=O)NCc1ccc(-n2cnc3ccccc32)cc1 1875349192 PVKFYZFAMNASQR-HNNXBMFYSA-N 439.346 5.449 0 50 IKAA Cc1ccc(-c2cc(C(=O)NCc3ccc(Oc4ccc(C(C)C)cc4)cc3)no2)cc1 2050025119 UOWIBBBBVHBQCB-UHFFFAOYSA-N 426.516 6.496 0 50 IKAA O=C(NC[C@H]1CN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC12CCC2)C(F)(F)F 2325828296 DEAVOZQITUIZOH-ICSRJNTNSA-N 436.905 5.210 0 50 IKAA CCCCc1oc2ccccc2c1C(=O)N1CCC(CCN2C[C@H](C)O[C@H](C)C2)CC1 2325863194 ZLRNLNJMDDHTQL-BGYRXZFFSA-N 426.601 5.127 0 50 IKAA Cc1ccc(Cl)cc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1 710992 KZWBKJHUZSOJGP-UHFFFAOYSA-N 435.936 5.078 0 50 IKAA Cc1ccc([C@@H](CC(=O)NCC2(c3ccccc3)CCOCC2)c2ccccc2)c(O)c1 781879 QKTPJHIBFMDTDH-VWLOTQADSA-N 429.560 5.087 0 50 IKAA Cc1ccc(NC(=S)NC2CCC(NC(=S)Nc3ccc(C)c(C)c3)CC2)cc1C 1080419 MJEYKIVDJKJEEV-UHFFFAOYSA-N 440.682 5.504 0 50 IKAA CCc1ccc(-n2c(SCC(=O)Nc3cccc(C)c3)nnc2-c2ccccc2)cc1 1118305 XNQPNCJPDUWMIP-UHFFFAOYSA-N 428.561 5.536 0 50 IKAA CCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1 1148662 HCFKGMQVKKVTIT-UHFFFAOYSA-N 428.561 5.536 0 50 IKAA Cc1ccc(N(CC(=O)Nc2cccc(Cl)c2C)S(=O)(=O)c2ccccc2)c(C)c1 1214215 YIRSETAAXJWYCQ-UHFFFAOYSA-N 442.968 5.099 0 50 IKAA Cc1cc(Cl)ccc1OCc1nnc(NC(=O)Nc2ccc(Cl)cc2Cl)s1 1288531 AZESALIDYFRBCQ-UHFFFAOYSA-N 443.743 6.030 0 50 IKAA O[C@@H](CN(c1ccccc1)c1ccccc1)Cn1cnc(-c2ccccc2)c1-c1ccccc1 1907576 ZIUGZEJPSYQJQK-MUUNZHRXSA-N 445.566 6.416 0 50 IKAA C=Cc1ccc(COc2cc3c(C(=O)OCCOC)c(C)oc3cc2Br)cc1 2106817 LCMXTLABWRPPQE-UHFFFAOYSA-N 445.309 5.529 0 50 IKAA biogenic COc1ccc(C(=O)Nc2sc(C)c(-c3cc(C)ccc3C)c2C(=O)OC(C)C)cc1 2107716 COXCCEPVAUTYCO-UHFFFAOYSA-N 437.561 6.166 0 50 IKAA C[C@@H](Oc1ccc(I)cc1)C(=O)Nc1c(Cl)cccc1Cl 2744406 UQTMOIYUXVHLHJ-SECBINFHSA-N 436.076 5.004 0 50 IKAA COc1cc(/C=C2/N=C(c3cccc(C)c3)OC2=O)ccc1OCCCOc1ccccc1 2821826 UBYIRRGOTDPNGH-HAVVHWLPSA-N 443.499 5.196 0 50 IKAA Clc1ccccc1CSc1nnc2c(n1)O[C@@H](c1ccsc1)Nc1ccccc1-2 2825199 SHJBXFNINVGDTK-IBGZPJMESA-N 438.965 6.049 0 50 IKAA Cc1cc(C)c2oc(-c3cccc(NC(=S)NC(=O)c4ccccc4F)c3C)nc2c1 2982987 XJVYLPYPVUPYIQ-UHFFFAOYSA-N 433.508 5.686 0 50 IKAA Cc1cccc(CC(=O)N(Cc2cccnc2)CC2CCN(Cc3ccccc3C)CC2)c1 12434545 KWXUPGNGMLJUBX-UHFFFAOYSA-N 441.619 5.182 0 50 IKAA Cc1cc(Br)cc(C)c1NC(=S)NC(=O)c1cccc2c(Cl)cccc12 14269843 CVTPJJXTCUFMLS-UHFFFAOYSA-N 447.785 5.999 0 50 IKAA CN(CCC12CC3CC(CC(C3)C1)C2)[C@@H]1CCC(=O)N(Cc2ccc(F)c(F)c2)CC1 14879934 BUJNNSLAQOJDTF-IJKYLVERSA-N 430.583 5.384 0 50 IKAA O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1 16447988 TYWKQYPFMGGCLW-UHFFFAOYSA-N 428.532 6.230 0 50 IKAA CCCN1CCC2(CC1)Oc1c(Cl)cc(Cl)cc1[C@H]1CC(c3ccccc3)=NN12 19834186 QZCIBPXNJXCHRN-OAQYLSRUSA-N 430.379 5.739 0 50 IKAA Clc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2cccc(Br)c2)cc1 22342430 QGELBIXOJGRLAN-IFMALSPDSA-N 439.740 6.345 0 50 IKAA COc1ccc(C(=O)N/C(=C/c2cccc3ccccc23)C(=O)Nc2ccc(C)cc2)cc1 33323396 YSXHFKMMPFVZQW-NLRVBDNBSA-N 436.511 5.566 0 50 IKAA Cc1ccc([C@@H]2C=C(c3ccc(Cl)cc3)Nc3nc(NC(=O)c4ccco4)nn32)cc1 100616487 RQDUQUXASQRDAD-IBGZPJMESA-N 431.883 5.141 0 50 IKAA O=C1C[C@@H](c2ccc3ncccc3c2)c2c(ccc(C(=O)c3ccc(Cl)cc3)c2O)O1 409415340 BKJDMIIPIYUADJ-IBGZPJMESA-N 429.859 5.266 0 50 IKAA biogenic Cc1cc(NC(=O)[C@@H](C)Oc2ccc3c(c2)CCC3)n(-c2ccccc2C(F)(F)F)n1 2325842837 JXQKXMPEIACKNH-OAHLLOKOSA-N 429.442 5.094 0 50 IKAA COc1ccc2nc(NC(=O)c3cc(-c4cccnc4)nc4c(C)cc(C)cc34)sc2c1 1073692 UNCDYZUDBVQQMW-UHFFFAOYSA-N 440.528 5.784 0 50 IKAA COc1ccc(C(=O)Oc2cc(-c3ccc(OC)cc3)cc(=O)c3c(C)oc(C)c23)cc1 1106356 CTIALLAKSUTWLK-UHFFFAOYSA-N 430.456 5.313 0 50 IKAA biogenic COc1ccccc1N1C(=O)/C(=C/Nc2cccc(C(F)(F)F)c2)c2ccccc2C1=O 1157501 ZCCWRBLTEFECPG-XMHGGMMESA-N 438.405 5.354 0 50 IKAA COc1ccc([C@H]2[C@H](Oc3ccc(Cl)cc3)C(=O)N2c2ccc(C)c(C)c2)cc1OC 1439862 JDUYQSHHONGQLF-ZEQRLZLVSA-N 437.923 5.510 0 50 IKAA CC(C)OC(=O)COc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(C(F)(F)F)oc2c1 1770264 YMJSCBUHHFCDBN-UHFFFAOYSA-N 440.801 5.463 0 50 IKAA Cc1ccc(-c2cc(C(=O)N[C@H](C)c3ccc(C(C)(C)C)cc3)c3ccccc3n2)cc1C 2111258 SZMVRVKRNSIZNZ-OAQYLSRUSA-N 436.599 7.307 0 50 IKAA C[C@@H](CCc1ccccc1)NC(=O)c1ccccc1C(=O)N[C@@H](C)CCc1ccccc1 2114693 NRKVFDFODNNQKG-VXKWHMMOSA-N 428.576 5.189 0 50 IKAA CC1(C)CN=C(N2CCN(c3ncnc4scc(-c5ccc(Cl)cc5)c34)CC2)S1 2199378 PQDVHMZQUVCNOP-UHFFFAOYSA-N 444.029 5.015 0 50 IKAA COc1ccccc1[C@H]1Oc2ccc(Cl)cc2C2=C1[C@H](c1cccs1)N1NC=NC1=N2 2917818 BWAJXCFVOFBIHP-FCHUYYIVSA-N 448.935 5.214 0 50 IKAA OC(c1ccccc1)(c1ccccc1)c1ccc(C(O)(c2ccccc2)c2ccccc2)cc1 4552045 KZTBUDZYXNLPIK-UHFFFAOYSA-N 442.558 6.255 0 50 IKAA CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC3 5440978 MBZYKEVPFYHDOH-NFIHCTFXSA-N 428.745 8.559 0 50 IKAA O=C(/C=C/c1cccs1)N(Cc1ccncc1)Cc1ccc(OC[C@H]2CC=CCC2)cc1 11786025 MONMWSRRAQKSOV-BYUVYSIJSA-N 444.600 6.120 0 50 IKAA CN(Cc1c(C(=O)N2CCCCCCC2)nc2sccn12)[C@@H]1CCCc2ccccc21 12299753 GVPUCQPFZRVBOM-OAQYLSRUSA-N 436.625 5.312 0 50 IKAA COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)N(Cc1cc(F)ccc1F)CC2 22023271 KLGWWOZVHHPZMF-DEOSSOPVSA-N 429.894 5.783 0 50 IKAA Cc1ccc(OCc2cccc(C(=O)NCCc3c[nH]c4c(F)cc(Cl)cc34)c2)cn1 1875309549 BVLWGTNXOOBHSD-UHFFFAOYSA-N 437.902 5.215 0 50 IKAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CC[C@@H](C(F)(F)F)C3)c12 1875317553 CHRVLUXESYFVPK-CYBMUJFWSA-N 443.347 5.241 0 50 IKAA Cc1ccc(Cl)cc1NC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccccc1 976808 BGNBCJONZRWSPX-UHFFFAOYSA-N 448.979 5.551 0 50 IKAA O=C(COC(=O)c1ccc(OCc2ccccc2)cc1)c1ccc(Br)cc1 991899 MDGCZACPAIKLOQ-UHFFFAOYSA-N 425.278 5.068 0 50 IKAA O=C1c2ccccc2C(=O)N1c1cccc(-c2csc(Nc3ccc4c(c3)OCO4)n2)c1 1058872 BVJLEWFXHCZSGR-UHFFFAOYSA-N 441.468 5.083 0 50 IKAA Cc1ccc2c(C(=O)NCc3cccc(Br)c3)cc(-c3cccnc3)nc2c1C 1068441 CERDRAXJXAAGCQ-UHFFFAOYSA-N 446.348 5.606 0 50 IKAA Cc1ccc(N(CC(=O)Nc2ccccc2C(C)C)S(=O)(=O)c2ccccc2)cc1C 1142046 KPCHLQHOMALKDK-UHFFFAOYSA-N 436.577 5.261 0 50 IKAA O=C(Nc1ccc(-c2nc3ccc(NC(=O)c4ccccc4)cc3[nH]2)cc1)c1ccccc1 1229591 HNFDASCPIUGCNQ-UHFFFAOYSA-N 432.483 5.735 0 50 IKAA O=C(Nc1cccc2ccccc12)[C@H]1CC=CC[C@@H]1C(=O)OCC(Cl)=C(Cl)Cl 1233722 SNUNBNUHYOFGIT-HOTGVXAUSA-N 438.738 5.789 0 50 IKAA CCc1c(C)sc(NC(=O)c2c(-c3ccccc3Cl)noc2C)c1C(=O)OC(C)C 2737600 DEOJEJBUUZELHV-UHFFFAOYSA-N 446.956 6.053 0 50 IKAA CCCOc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(C)ccc4o3)c2)cc1 2983660 KTSWZWCRQXPCSF-UHFFFAOYSA-N 445.544 5.719 0 50 IKAA O=C(COc1cc2oc(=O)c3c(c2cc1Cl)CCC3)c1ccc(-c2ccccc2)cc1 2996303 SOJNQYFTUVVMMZ-UHFFFAOYSA-N 430.887 5.864 0 50 IKAA CCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCC(=O)c1ccc2ccccc2c1 11866641 FRIWMHFHJPXNOS-UHFFFAOYSA-N 434.491 6.437 0 50 IKAA C[C@@H](NC(=O)c1cc(-c2cccs2)nc2onc(-c3ccccc3)c12)c1ccncc1 13641316 WAYUHXJFBNBGAS-OAHLLOKOSA-N 426.501 5.504 0 50 IKAA C[C@@H](NC(=O)COc1ccc(-c2ccccc2)cc1CN(C)C)c1cccc2ccccc12 14972995 DOMBTVMHHMFAFL-OAQYLSRUSA-N 438.571 5.825 0 50 IKAA Cc1ccccc1NC(=O)c1c(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)sc2c1CCCC2 19632050 UFAWBGSCBXHUCP-CVEARBPZSA-N 440.565 5.017 0 50 IKAA CCCCN(CCCC)C[C@@H](O)c1cc(-c2ccc(Cl)cc2)nc2c(C)cc(C)cc12 96027486 KMIJCLUUGVHXQZ-AREMUKBSSA-N 439.043 7.108 0 50 IKAA CC(C)(C)OC(=O)NCCC[C@]1(c2ccccc2)NN=C(c2cc(F)ccc2F)S1 117553620 RKTAZGBNWGMPHR-QFIPXVFZSA-N 433.524 5.121 0 50 IKAA COc1c2c(c(OC)c3ccccc13)[C@H]1O[C@H]2[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]12 247917585 BPGDPTLAGQOQTD-WHWDOAKNSA-N 432.519 6.506 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C=C[C@H]3[C@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@]4(C)CC[C@H]32)C1 257349563 OYEYIKXHJYRVQH-QSFVQIOQSA-N 428.701 7.815 0 50 IKAA CC(=O)OC1=CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@]2(C)[C@@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1 257350646 YXUGUUGNHVVXAI-PQZBQSLBSA-N 428.701 8.165 0 50 IKAA CC(C)(C)OC(=O)[C@@H]1C[C@@H](NC(=O)c2cc(Oc3ccccc3)ccc2O)c2ccccc21 1875343078 PGZTWKAOJPKZPW-FYYLOGMGSA-N 445.515 5.485 0 50 IKAA Cc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nnc2-c2ccncc2)cc1 907644 SOCYTDBCUQPJEQ-UHFFFAOYSA-N 435.940 5.022 0 50 IKAA COc1ccc(-c2cc(C(=O)Nc3cc(C)ccc3OC)c3ccccc3n2)c(OC)c1 995072 DBQOULVBQOHKDA-UHFFFAOYSA-N 428.488 5.488 0 50 IKAA CCOc1ccc(Br)cc1/C=C1\SC(=O)N(Cc2ccc(F)cc2)C1=O 1011135 UXSCDDUFQGSLMO-YVLHZVERSA-N 436.302 5.223 0 50 IKAA COC(=O)c1c(C(=O)OC)c2ccc3ccccc3n2c1C(=O)c1ccc2ccccc2c1 1098854 SKWRJJPWPFGACJ-UHFFFAOYSA-N 437.451 5.050 0 50 IKAA Cc1nnc2sc(-c3ccc(NC(=O)c4sc5ccccc5c4Cl)cc3)nn12 1116164 OCCQMWREZFQWSS-UHFFFAOYSA-N 425.926 5.282 0 50 IKAA O=C(COc1ccccc1Cl)Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1 1184588 BHLQGHYTLUXUBC-UHFFFAOYSA-N 449.721 5.917 0 50 IKAA COc1ccc(C(=O)Nc2ccc3oc(-c4ccc(Cl)c(Cl)c4)nc3c2)cc1OC 1186623 YJIMQNGUCNEKTA-UHFFFAOYSA-N 443.286 6.071 0 50 IKAA Cc1ccc2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@@H](O)CNCc1ccccc1 2914327 DYRKYRSWTTUQDQ-MHZLTWQESA-N 446.594 6.434 0 50 IKAA Oc1cc(-c2cccnc2)cc2c1OCCN(Cc1ccc(-c3ccc(Cl)cc3)o1)C2 11908918 NPLIIPKSSDODNB-UHFFFAOYSA-N 432.907 5.762 0 50 IKAA Cc1cc(F)ccc1NC(=O)CC[C@@H]1CCCN(Cc2c[nH]nc2-c2cccc(F)c2)C1 11935164 AOWDZRRWLIPUML-SFHVURJKSA-N 438.522 5.294 0 50 IKAA COC(=O)c1sc2nc(CN(C)CC(C)C)ccc2c1NC(=O)c1ccccc1Cl 12218750 LSOIJQVDLBDQML-UHFFFAOYSA-N 445.972 5.076 0 50 IKAA Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CN(C)Cc1nc(-c2ccncc2)no1 19608675 WBIDWMYEBHGENU-UHFFFAOYSA-N 437.503 5.394 0 50 IKAA C[C@@H]([C@@H](C)N(Cc1ccccc1)Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1 22937609 GQEVHUCAZXURPH-HNRBIFIRSA-N 448.654 7.168 0 50 IKAA C[C@@]1(S(=O)(=O)c2ccccc2)C2c3ccccc3C(c3ccccc32)[C@H]1[Si](C)(C)C 169828903 PQGKFUFTDXUXFK-CVQXOBEKSA-N 432.661 6.218 0 50 IKAA CCCSc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2cccs2)cc1 822996002 PLRNELRCPVADFT-UHFFFAOYSA-N 433.602 6.033 0 50 IKAA Cc1ncc(-c2ccc([C@H]3N(C)c4ccc(F)cc4C(=O)N3c3ccccc3)s2)s1 1772493188 LJAKZGPGLGQTKK-QFIPXVFZSA-N 435.549 6.115 0 50 IKAA O=C(NC[C@@H](c1cccs1)N1CCCCC1)c1cc(-c2ccc3ccccc3c2)on1 1775976786 UTWMJGOJPWGOCS-QFIPXVFZSA-N 431.561 5.513 0 50 IKAA C[S@@](=O)(=NC(=O)c1cc(-c2nc3ccccc3s2)nc2ccccc12)C1CCCC1 2325861991 FLWOGZXOHOFHEQ-PMERELPUSA-N 435.574 5.692 0 50 IKAA O=C(COc1ccc(Cl)cc1)Nc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1 701897 XFKYSLAJQJDNNZ-UHFFFAOYSA-N 445.302 5.028 0 50 IKAA O=C1CC[C@@](CCC(=O)N2CCC[C@@H]2c2ccc(F)cc2)(Cc2ccc3ccccc3c2)N1 12212944 VAQSVFWGSGAFLK-LEAFIULHSA-N 444.550 5.314 0 50 IKAA O=C(Nc1ccccc1Cl)Nc1ccnn1C1CCN(C2CCCCCCC2)CC1 14961811 OSMULVRICOSSKJ-UHFFFAOYSA-N 429.996 5.930 0 50 IKAA CCC(C)(C)c1ccc(OCCCCNC(=O)[C@H]2C[C@H]2c2ccccc2)c(C(C)(C)CC)c1 20562890 DDYQKMQXNMCKSX-DQEYMECFSA-N 449.679 7.141 0 50 IKAA c1ccc(CC[Si](CCc2ccccc2)(CCc2ccccc2)CCc2ccccc2)cc1 169816896 QQLZWQRWZMORLK-UHFFFAOYSA-N 448.726 8.406 0 50 IKAA COc1ccc(CN2CC[C@H]2CNc2nc(-c3cccnc3)nc3sc(C)c(C)c23)cc1 1875324994 PXGOJRQHZGFIDS-FQEVSTJZSA-N 445.592 5.065 0 50 IKAA Cc1cc(C(=O)N(C)[C@@H](c2ccccc2)c2ccco2)nn1-c1cccc(C(F)(F)F)c1 2325895322 XUBYUYPKRKZJLR-QFIPXVFZSA-N 439.437 5.654 0 50 IKAA Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)C(c1ccccc1)c1ccccc1 674278 HUVNHYZVYNLNRB-UHFFFAOYSA-N 429.951 5.972 0 50 IKAA COc1cc(C(c2c(C)[nH]c3ccccc23)c2c(C)[nH]c3ccccc23)cc(OC)c1O 8396830 ARLZPWZTAFDVQX-UHFFFAOYSA-N 426.516 6.169 0 50 IKAA COc1ccc(C(=O)COC(=O)c2c(C)c(-c3ccc(C)cc3)nc3ccccc23)cc1 8450246 NRXAOSWPDCTKCW-UHFFFAOYSA-N 425.484 5.567 0 50 IKAA Cc1nc(CNC(=O)c2sc3ncnc(N[C@H]4CCCc5ccccc54)c3c2C)cs1 12456247 SJXQIONJDOKXOR-SFHVURJKSA-N 449.605 5.184 0 50 IKAA Cc1ccc(C(=O)N(Cc2ccc(OCc3cccc(F)c3)cc2)C[C@H]2CCCO2)cc1 14988983 QDOSGGNGHPTCCF-AREMUKBSSA-N 433.523 5.535 0 50 IKAA CCc1c(C)sc(NC(=O)CCCC(=O)O)c1C(=O)Nc1cccc(C(F)(F)F)c1 19635701 UNTNNMKZZIIDNH-UHFFFAOYSA-N 442.459 5.083 0 50 IKAA Cc1ccccc1CSCCNC(=O)c1ccc(CN2CCc3ccccc3C2)cc1 20036837 IJGLKMSKVDPCAD-UHFFFAOYSA-N 430.617 5.217 0 50 IKAA FC(F)(F)c1ccc(Nc2nc(-c3ccccc3)c3cc(Br)ccc3n2)cc1 170024622 SJXQNJAHQQCYAV-UHFFFAOYSA-N 444.254 6.822 0 50 IKAA O=C(O)[C@H]1CS[C@H](c2ccsc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 725241071 VOHGRNNBWJHHFL-NHCUHLMSSA-N 437.542 5.198 0 50 IKAA O=C(NCc1ccc(C(F)(F)F)cc1)N1CCCCC[C@@H]1c1ccc(C(F)(F)F)cc1 1875305419 DEWPWDIQUZKNEI-LJQANCHMSA-N 444.419 6.551 0 50 IKAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3[C@H]4CC[C@H]3CC(C)C4)c12 1875317688 IJHFQGRFLMCCHD-IRXDYDNUSA-N 429.442 5.620 0 50 IKAA CCSc1nnc2c(n1)O[C@H](c1cccc(Cl)c1Cl)N(C(C)=O)c1ccccc1-2 683687 VMCJUDUFBAVSRC-LJQANCHMSA-N 447.347 5.402 0 50 IKAA Cc1ccc(-n2c(SCc3cccc4ccccc34)nnc2-c2ccc(Cl)cc2)cc1 1817563 GLEAPYNFKZNSGG-UHFFFAOYSA-N 441.987 7.342 0 50 IKAA O=C(OCC(=O)c1cccc2ccccc12)c1ccc(-c2nnc(-c3ccccc3)o2)cc1 2079698 PZDAJEPKUMMMCF-UHFFFAOYSA-N 434.451 5.597 0 50 IKAA CSc1nnc2c(n1)O[C@@H](c1ccccc1OCc1ccccc1)Nc1ccccc1-2 2084913 AJAYLZHLEPQHOI-QFIPXVFZSA-N 428.517 5.343 0 50 IKAA CCOC(=O)c1c(NC(=O)C2(c3ccccc3)CCCC2)sc2c1CC(C)(C)OC2 2183487 WDXCXCNTSUUHPW-UHFFFAOYSA-N 427.566 5.227 0 50 IKAA Cc1ccc2nc(-c3ccncc3)cc(C(=O)Nc3nc(-c4ccccc4)c(C)s3)c2c1 6456033 XTZBJIGEMBCHDY-UHFFFAOYSA-N 436.540 6.289 0 50 IKAA CCOc1ccc(CN(CCc2ccc3c(c2)OCO3)Cc2ccc(SC)cc2)cc1 9860928 LSWCYRQKLGYGDA-UHFFFAOYSA-N 435.589 5.781 0 50 IKAA COc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2ccccc2C(C)=O)c(F)c1 11662957 MVXVTEZBINHTOW-SANMLTNESA-N 442.490 5.306 0 50 IKAA O=C1C[C@H](c2ccc(OCc3cccc(Cl)c3)cc2)c2c(c3ccccc3[nH]c2=O)O1 12360267 XIPLAVHZSIVKNG-HXUWFJFHSA-N 431.875 5.202 0 50 IKAA COc1cc(CN(C(=O)c2ccc(C)s2)C2CC2)ccc1OCc1ccc(F)cc1 14879308 YHFMBMUECONZAN-UHFFFAOYSA-N 425.525 5.588 0 50 IKAA O=C(/C=C/c1ccc(Cl)cc1Cl)NC(=S)Nc1ccc(Cc2ccncc2)cc1 15856618 AGPDTWZOYBXJSW-XBXARRHUSA-N 442.371 5.506 0 50 IKAA CC[C@]1(C)C[C@](CCNC(=O)c2ccc(OCC(C)C)cc2)(c2ccc(F)cc2)CCO1 16115931 UXYBJIUSAKZAAD-KAYWLYCHSA-N 441.587 5.898 0 50 IKAA Cc1cc(C)cc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4Cl)CC3)cc2)c1 55539406 BVYOEVRMLGSHCB-UHFFFAOYSA-N 433.983 5.531 0 50 IKAA CCOc1ccc([C@]23Oc4ccccc4[C@H](c4ccccc4C)[C@@H]2C3(Cl)Cl)cc1 100701481 YFTAIBWAZMMXLG-HJOGWXRNSA-N 425.355 6.617 0 50 IKAA COc1ccc(C2=NN3[C@H](C(=O)c4ccc(Cl)cc4)Oc4ccccc4[C@H]3C2)cc1OC 248146129 WMPBXJROCGQPSD-NLFFAJNJSA-N 448.906 5.110 0 50 IKAA COc1ccc(C2=NN3[C@H](C(=O)c4ccc(F)cc4)Oc4ccc(Cl)cc4[C@H]3C2)cc1 248182548 FJBMAEXNZBYBBQ-QPPBQGQZSA-N 436.870 5.240 0 50 IKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@H]4CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@]4(C)CC[C@@H]32)C1 257357259 MXEWOTISHNVRHW-OUXANSRDSA-N 440.712 7.982 0 50 IKAA Cc1ccc(-c2nc(NC(=O)[C@@H]3C[C@H]3c3ccccc3)sc2NC(=O)c2ccco2)cc1 1857798819 BZKYEWRJJFRTGY-RBUKOAKNSA-N 443.528 5.706 0 50 IKAA Cc1cnn([C@@H]2CCCc3ccccc32)c1NC(=O)c1cccn1[C@@H](C)Cc1ccccc1 1875347502 WCQIQTLNIHKKHS-SQJMNOBHSA-N 438.575 5.975 0 50 IKAA Cc1cc(NC(=O)[C@@]23CC[C@@](C)(c4nc5cc(Cl)c(Cl)cc5nc42)C3(C)C)no1 703807 YGJBUOIHEQKSNE-LEWJYISDSA-N 431.323 5.201 0 50 IKAA CC12c3ccccc3C(C)(c3ccccc31)[C@H]1C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]12 1154970 RKZBOHIBGCUVEA-URFUVCHWSA-N 448.349 5.738 0 50 IKAA Cc1oc2cc(OCc3cnn(-c4ccccc4)c3)ccc2c(=O)c1-c1ccccc1Cl 1155227 RDQVGCIMIDQBPF-UHFFFAOYSA-N 442.902 6.187 0 50 IKAA O=C(Oc1cccc2c(OC(=O)c3ccccc3Cl)cccc12)c1ccccc1Cl 1837918 SWTCHLICVNOBCR-UHFFFAOYSA-N 437.278 6.585 0 50 IKAA O=C(CSc1nnc(CCc2ccccc2)n1-c1ccc(Cl)cc1)c1ccccc1 2842114 NBOHLSNSJWULOZ-UHFFFAOYSA-N 433.964 5.681 0 50 IKAA O=C(CSc1nnc(Cc2ccc(Cl)cc2)o1)Nc1cccc(C(F)(F)F)c1 2871485 IANGUHIGXVIHKI-UHFFFAOYSA-N 427.835 5.063 0 50 IKAA Cc1ccc(NC(=O)/C(=C\c2ccccc2)NC(=O)c2ccc(Cl)cc2Cl)cc1 6798528 KPPOFIRSUBRFRZ-FYJGNVAPSA-N 425.315 5.711 0 50 IKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3C2CCCCC2)cc1 6924964 IMLSMVPEHSIEGN-JTHBVZDNSA-N 441.369 5.908 0 50 IKAA Cc1ccccc1CN1CCC(CN(C[C@H]2CCCO2)C(=O)c2ccc3[nH]ccc3c2)CC1 11663042 SMCVOOZIAQYVGV-AREMUKBSSA-N 445.607 5.010 0 50 IKAA COc1ccc(-c2ccc(C(=O)N3CCC[C@@H](c4[nH]ncc4-c4cccc(F)c4)C3)o2)cc1 11785225 FLORYUMCQCLLEK-LJQANCHMSA-N 445.494 5.504 0 50 IKAA CCCc1cc(C(=O)N(CC2CCN(CCc3ccccc3C)CC2)C2CCCC2)no1 12373004 QQTBUPPKFGVABG-UHFFFAOYSA-N 437.628 5.275 0 50 IKAA Cn1c(CCC2CCCCC2)nnc1SCc1csc(-c2ccc3c(c2)OCO3)n1 19637017 XDBWXEFRIJEYOC-UHFFFAOYSA-N 442.610 5.473 0 50 IKAA c1ccc(C2=C(c3ccccc3)[C@H](c3ccccc3)C(c3ccccc3)[C@H]2c2ccccc2)cc1 169555950 ONCRRKVNEMITTH-CZNDPXEESA-N 448.609 8.962 0 50 IKAA COc1cccc([C@H]2CC(c3cccc(N(C)C)c3)=NN2C(=S)Nc2ccccc2)c1 225516715 YPOBMGZEPGDYSN-XMMPIXPASA-N 430.577 5.309 0 50 IKAA Fc1ccc(OCc2nc(CN3CCC[C@H]3c3ccc(Br)cn3)cs2)cc1 253411873 VLAGJFQKXYYXGE-IBGZPJMESA-N 448.361 5.356 0 50 IKAA CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C(=O)CCC(C)(C)[C@@H]5CC[C@@]43C)[C@@H]12 257349343 NLTVGCSJCAMTNB-NLMPBCAYSA-N 426.729 8.313 0 50 IKAA Cc1nn(Cc2ccc(C(=O)Nc3ccc(C(=O)OC(C)C)cc3)cc2)c(C)c1Cl 647235 VBIWOLIYMYVYRY-UHFFFAOYSA-N 425.916 5.019 0 50 IKAA Nc1nc2n(n1)[C@H](c1ccc(OCc3ccccc3)cc1)C[C@H](c1ccc(Cl)cc1)N2 1114989 MQIKTEVGFGHYMH-YADHBBJMSA-N 431.927 5.239 0 50 IKAA COc1ccc(-c2nc(Nc3cccc(C(F)(F)F)c3)sc2CC(=O)O)cc1OC 1175208 IZTRJMBCHUATIC-UHFFFAOYSA-N 438.427 5.217 0 50 IKAA Cc1cccc(NC(=O)CN(c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)c1 1209320 CUEDBAODBHGCEC-UHFFFAOYSA-N 449.359 5.136 0 50 IKAA CCCOC(=O)c1c(NC(=O)[C@]2(C)CC2(Cl)Cl)sc(C)c1-c1ccccc1 2103284 KMXCCCIPTMUDOD-IBGZPJMESA-N 426.365 5.813 0 50 IKAA CSc1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1 2877699 CQOTWNLGWCPCEL-UHFFFAOYSA-N 446.981 5.139 0 50 IKAA COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2c2ccccc2Cl)c(OC)c1 8927071 WUJPDBMVVWFIGG-QFIPXVFZSA-N 427.331 6.366 0 50 IKAA CC1(C)C[C@@H](CN2CCC(Oc3cc(Cl)ccc3C(=O)N3CCCCC3)CC2)CCO1 14957230 IRKKIDWBPJPBIJ-IBGZPJMESA-N 449.035 5.015 0 50 IKAA Cn1cc(CN[C@@H]2CC(C)(C)Cc3c2cnn3-c2ccc(F)cc2)c(-c2ccccc2)n1 19740176 XEVIGLROUZFLSU-HSZRJFAPSA-N 429.543 5.215 0 50 IKAA CC(C)NC[C@@H](O)COc1ccccc1[C@@H](C)NCCC(c1ccccc1)c1ccccc1 25572653 GROTYYBFINPTFV-ZEQKJWHPSA-N 446.635 5.297 0 50 IKAA CC(C)c1ccc(COC(=O)N2CCC[C@@H](c3cccc(OC(C)(C)C(=O)O)c3)C2)cc1 34207901 CSLFIHDRJSTULR-JOCHJYFZSA-N 439.552 5.568 0 50 IKAA in-vitro CCOc1cc(N2CCN(C(C)C)CC2)ccc1NC(=O)c1cccc(Cl)c1Cl 225555496 VYBGLJNNHHEIGL-UHFFFAOYSA-N 436.383 5.175 0 50 IKAA CN(C(=O)c1ccc(Cl)cc1)[C@H]1CC[C@H](c2ccc(OC3CCNCC3)cc2)CC1 242273774 YFTXFMDCOQWCFO-LBZQVFOQSA-N 426.988 5.269 0 50 IKAA BrC1(Br)[C@@H]2C[C@@]34CCCCCCCCCCCC[C@]21C[C@H]3C4 254737439 QCLYBYFXWFMUIO-YRXWBPOGSA-N 432.284 7.584 0 50 IKAA COc1cccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2ccc3ccccc3c2)c1 1775965310 ZSPNAVFWKBMAQF-UHFFFAOYSA-N 433.511 5.631 0 50 IKAA Clc1ccc(-c2nnc(Sc3cncc(Cl)n3)n2-c2ccccc2)c(Cl)c1 1875328758 LIPXDQDJHGPPLN-UHFFFAOYSA-N 434.739 5.836 0 50 IKAA O=S(=O)(Nc1ccccc1)c1ccc(Nc2nc(C(F)(F)F)nc3ccccc23)cc1 1875391276 VBFQPLGFLGHPTE-UHFFFAOYSA-N 444.438 5.193 0 50 IKAA Cc1ccc(Oc2ccc(NC(=O)c3cc4ccc(C(F)(F)F)cc4nc3O)cn2)cc1 2325876361 SLAOVCCJLPSXNL-UHFFFAOYSA-N 439.393 5.707 0 50 IKAA O=C(Nc1ccc(-c2nc3cc(NC(=O)c4cccs4)ccc3o2)cc1)c1cccs1 755588 JFJUHFWMQXVBGE-UHFFFAOYSA-N 445.525 6.122 0 50 IKAA CCOc1ccc2nc(S[C@@H]3CC(=O)N(c4cccc(Cl)c4C)C3=O)sc2c1 869131 KYDZOPNARDTNCJ-QGZVFWFLSA-N 432.954 5.081 0 50 IKAA O=C(CSc1nnc(Cc2ccccc2)o1)N1c2ccccc2Sc2ccccc21 915412 MAJWVNPFKFBUMC-UHFFFAOYSA-N 431.542 5.582 0 50 IKAA Cc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cccc(Cl)c4)cc3O)nc2c1 980491 PWMGGGIVQUUSJA-UHFFFAOYSA-N 437.908 5.289 0 50 IKAA Cc1cccc(N(CC(=O)Nc2ccc(Cl)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1 1050410 WVCKKVHHCYUFKD-UHFFFAOYSA-N 449.359 5.136 0 50 IKAA COc1ccc2oc(-c3ccc(C)c(NC(=O)CSc4ccc(Cl)cc4)c3)nc2c1 1065358 CBZFCRQSSDSXHZ-UHFFFAOYSA-N 438.936 6.196 0 50 IKAA COc1ccc(CN(CC[C@@H](c2ccc(OC)cc2)c2ccccc2OC)C(C)=O)cc1 1117225 VVISYOCMEMQWMU-VWLOTQADSA-N 433.548 5.283 0 50 IKAA COc1ccc(OC)c([C@@H](C)NC(=S)Nc2ccc(Br)cc2Cl)c1 1118430 ROSBPYQICSRKSV-SNVBAGLBSA-N 429.767 5.167 0 50 IKAA COc1ccc(C(=O)Nc2ccc3nc(SCc4ccccc4)sc3c2)cc1OC 1142234 RTDTVLLDLGKGDG-UHFFFAOYSA-N 436.558 5.858 0 50 IKAA CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1ccc(Cl)c(Cl)c1 1177769 ZOKVYYWWVQACJI-UHFFFAOYSA-N 441.771 5.656 0 50 IKAA O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccc(I)cc1 1183242 DSQDLNSKRFQPEZ-UHFFFAOYSA-N 440.693 5.320 0 50 IKAA Cc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=S)NC(=O)c1cccc(F)c1 2879780 QYCLHQUXPLLVJA-UHFFFAOYSA-N 447.535 6.193 0 50 IKAA CC(C)=CCC[C@]1(C)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CCC(=O)[C@@H]4C)[C@]3(C)CC[C@@]2(C)C1 6037228 HXPXUNQUXCHJLL-LZQQOHPBSA-N 426.729 8.767 0 50 IKAA biogenic,in-vitro CCOc1cc(C(=O)Nc2ccc(-c3cn4ccccc4n3)cc2)cc(OCC)c1OCC 11197642 PDYRZYAJGRDBKI-UHFFFAOYSA-N 445.519 5.450 0 50 IKAA COc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)c3ccc(OC(C)C)cc3)C2)c(C)c1 12474641 WVQQYJCKNZWDMQ-FQEVSTJZSA-N 438.568 5.062 0 50 IKAA Cc1ccc(-c2nn(-c3nc(C)cc(C(F)(F)F)n3)c(-c3ccc(C)cc3)c2Cl)cc1 13643486 KUNMOUDJHOMMMM-UHFFFAOYSA-N 442.872 6.594 0 50 IKAA COc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)c2ccco2)[C@H]3c2ccc(OC)cc2)cc1 15659068 ZBDBJIKHVGTXCW-UKMPHMQWSA-N 442.515 5.734 0 50 IKAA Cc1cccc(NC(=O)/C(=C\c2ccccc2)NC(=O)c2ccc(Cl)cc2Cl)c1 15723075 OJOLPHALPNNSDK-FYJGNVAPSA-N 425.315 5.711 0 50 IKAA CCOC(=O)[C@]12C(=O)Oc3ccc4ccccc4c3[C@H]1[C@]2(CC)C(=O)c1ccc(Cl)cc1 36033900 APHPVYRBSBGIFJ-BYXVTNLJSA-N 448.902 5.338 0 50 IKAA Fc1ccccc1-n1ncc2c1CCC[C@@H]2NCc1cnc(-c2ccc(Cl)cc2)nc1 55169092 PBIADAVZTQASDT-NRFANRHFSA-N 433.918 5.289 0 50 IKAA O[C@](c1ccccc1)([C@@H](c1ccccc1)c1ccccn1)[C@H](c1ccccc1)c1ccccn1 257359237 ZEDBVJOWFKEYDR-YHTXFFTCSA-N 442.562 6.328 0 50 IKAA Fc1ccccc1[C@@H]1Cn2cnc(-c3nc(-c4cccc(C(F)(F)F)c4)no3)c2CO1 263618524 UEOKLHWIURXNTA-KRWDZBQOSA-N 430.361 5.030 0 50 IKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C(C)C)[C@H](c3ccc(O)c(Cl)c3)C2=C1O 409414610 YFVHMUJHURDIMU-NRFANRHFSA-N 435.911 5.431 0 50 IKAA CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)Nc1ccccc1-c1nc(-c2ccccc2)no1 1775976375 QQYKTUYNRHKYOC-QAPCUYQASA-N 428.319 5.933 0 50 IKAA Cc1ccc(-c2nc(NC(=O)[C@H]3C[C@H]3c3ccccc3)sc2NC(=O)c2ccco2)cc1 1857798818 BZKYEWRJJFRTGY-OALUTQOASA-N 443.528 5.706 0 50 IKAA CCOc1ccc(C[C@H](C)CNC(=O)Nc2ccc(-n3ncc4ccccc43)cc2)cc1 1875327678 FWCSHNPAWFLFIN-IBGZPJMESA-N 428.536 5.425 0 50 IKAA COc1ccc2cc(Br)ccc2c1CC(=O)Nc1ccc(Br)cc1 630626 YIXYFAXBNSMNFR-UHFFFAOYSA-N 449.142 5.555 0 50 IKAA CCOC(=O)c1ccc(-n2sc3c(c2=S)-c2cc(OC)ccc2NC3(C)C)cc1 651301 NTHLHMSWTSQOGE-UHFFFAOYSA-N 426.563 5.781 0 50 IKAA COc1ccc(-c2cc(C(=O)Nc3ccccc3Br)c3ccccc3n2)cc1 1200318 DKSIHXQGIXMYJI-UHFFFAOYSA-N 433.305 5.925 0 50 IKAA O=C1N=C(N(c2ccccc2)c2ccccc2)S[C@@H](c2ccccc2)[C@@H]1c1ccccc1 2049896 BRCJHIHROWEMMT-UIOOFZCWSA-N 434.564 6.979 0 50 IKAA CCSc1nnc2c(n1)O[C@H](c1cc(Cl)cc(Cl)c1OC)Nc1ccccc1-2 2087090 FEGWQIVUDMANIG-QGZVFWFLSA-N 435.336 5.469 0 50 IKAA O=C(NC(=S)Nc1ccc(O)c(-c2nc3ccccc3s2)c1)c1cccc(Cl)c1 2298288 YVTDMDZPXLEJOJ-UHFFFAOYSA-N 439.949 5.449 0 50 IKAA Cc1cccc(-n2c(CSc3nc4ccccc4s3)nc3ccccc3c2=O)c1C 2479604 PDRDTDBOMVAQRX-UHFFFAOYSA-N 429.570 5.905 0 50 IKAA Fc1ccc(Cn2cc(NC(=S)N(Cc3ccccc3)Cc3ccccc3)cn2)cc1 2732962 VKUULVKFKSVIMK-UHFFFAOYSA-N 430.552 5.470 0 50 IKAA Cc1cc2nc(-c3ccc(C)c(NC(=O)c4ccc(Br)cc4)c3)oc2cc1C 2965653 JTWAYBLTGAVHTJ-UHFFFAOYSA-N 435.321 6.435 0 50 IKAA Cc1cc2nc(-c3ccc(C)c(NC(=S)NC(=O)c4cccc(Cl)c4)c3)oc2cc1C 2982194 RTOHMXYLAJHQFI-UHFFFAOYSA-N 449.963 6.200 0 50 IKAA Cc1cccc2nc(C(=O)N3CCC[C@@H](C(=O)c4ccc(Oc5ccccc5)cc4)C3)cn12 11816543 UQLSSGDFDAGRHS-OAQYLSRUSA-N 439.515 5.170 0 50 IKAA O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)C1CCN(Cc2cccc(F)c2)CC1 11936319 KSARLHNHYVQZOI-UHFFFAOYSA-N 428.511 5.220 0 50 IKAA C[C@@H](c1cccs1)N(C)C(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1 12373432 VMDXMXPXFNCVCP-IBGZPJMESA-N 435.593 5.020 0 50 IKAA CC(=O)Nc1ccc2nc(NC(=O)c3ccc(-c4ccc(Cl)c(Cl)c4)o3)sc2c1 12379738 AXHPUFVZPQDDHV-UHFFFAOYSA-N 446.315 6.074 0 50 IKAA COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1cc(C(C)(C)C)ccc1O 12381643 WXZFSXGFQGHDRP-UHFFFAOYSA-N 427.353 5.132 0 50 IKAA CC(C)Cn1c(CNC(=O)/C=C/c2cccs2)nnc1SCc1ccccc1Cl 14885495 WYTUVDXXZPUTPR-MDZDMXLPSA-N 447.029 5.271 0 50 IKAA Cc1csc(-c2ccc(C(=O)N(C)[C@H](C)c3cc(-c4ccccc4)[nH]n3)c(N(C)C)n2)c1 14984255 OAGWPDRUWMFNNW-QGZVFWFLSA-N 445.592 5.408 0 50 IKAA O=P(Nc1cccc(Br)c1)(Oc1ccccc1F)Oc1ccccc1F 19631030 DQEBRSFZFVDDRD-UHFFFAOYSA-N 440.180 6.405 0 50 IKAA CC1=CC[C@@H]2C(=O)N(c3ccc(C(=O)Nc4cccc(Cl)c4Cl)cc3)C(=O)[C@H]2C1 100825903 MABFDTJNUOTLLK-HOTGVXAUSA-N 429.303 5.091 0 50 IKAA FC1(F)c2cc(Br)ccc2-c2ccc(-c3cnc([C@@H]4CC5(CC5)CN4)[nH]3)cc21 214491248 IEKXLKXVEKNCFJ-SFHVURJKSA-N 442.307 5.774 0 50 IKAA COc1ccc2[nH]cc([C@H](C(=O)O)N3CCC[C@H]3c3ccc(OC)c4ccccc34)c2c1 248265664 YZGSNPDDOYRMNG-UKILVPOCSA-N 430.504 5.301 0 50 IKAA O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)c1ccc(-c2ccccc2)cc1 1107240 WZVKJTPUVBBBHJ-UHFFFAOYSA-N 437.524 6.169 0 50 IKAA O=C(c1cc(Cl)ccc1Cl)N1CCCN(C(=O)c2cc(Cl)ccc2Cl)CC1 1113620 AAAINIAERWZHHX-UHFFFAOYSA-N 446.161 5.289 0 50 IKAA CCCCOc1ccccc1NC(=O)C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O 1777749 METUHVZBHMZGJE-SFHVURJKSA-N 438.471 5.326 0 50 IKAA CC1(C)Cc2c(sc3nc(SCc4ccccc4)nc(NCc4ccco4)c23)CO1 2399261 CTLYCNBHPMBMGU-UHFFFAOYSA-N 437.590 6.040 0 50 IKAA O=C(/C=C/c1ccccc1)N[C@H](Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl 2672656 XFUZALQJZXNGQT-FSNWXROXSA-N 438.569 5.931 0 50 IKAA CCN(Cc1ccc(Oc2ncccn2)cc1)C[C@@H]1CCCN(CCc2cccc(F)c2)C1 12714735 WHRXNERUIONHKB-DEOSSOPVSA-N 448.586 5.185 0 50 IKAA CC1(C)Cc2c(sc3ncn4nc(-c5ccc6ccccc6c5O)nc4c23)C(C)(C)N1 13786225 MCNLBWGWSAHPSA-UHFFFAOYSA-N 429.549 5.024 0 50 IKAA Cc1ccc(CNC(=S)Nc2nn(Cc3ccc(Cl)cc3Cl)cc2Cl)cc1 19630618 CVABCWDEFOLKEO-UHFFFAOYSA-N 439.799 5.687 0 50 IKAA Cc1c(-c2csc(NC(=O)c3cccc(COc4ccc5c(c4)CCC5)c3)n2)cnn1C 19641471 OUEAZUPKVJMMEM-UHFFFAOYSA-N 444.560 5.172 0 50 IKAA CCCC[Sn](CCCC)(CCCC)c1cccc(Br)n1 169743826 ZRPIKMNUVOBWBE-UHFFFAOYSA-N 447.049 5.900 0 50 IKAA CC(C)[C@@H]1CC[C@H](C)c2c1nn(C(=O)/C=C/c1ccccc1)c2-c1ccc2ccccc2c1 231426942 HDZUKAKJNUJUAC-KGKZSPKZSA-N 434.583 7.694 0 50 IKAA CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@@]4(C)[C@@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@@H]4[C@H]3CC[C@H]2C1 257350711 ZLILDNLHVMTMDV-HUNGNPBASA-N 442.728 8.206 0 50 IKAA COC(=O)c1coc(-c2nc(O)c3c(-c4ccc(Cl)cc4Cl)c(C)sc3n2)c1 1875328477 UPCGENXPWLYQAM-UHFFFAOYSA-N 435.288 5.726 0 50 IKAA COc1ccc([C@H](CC(=O)c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 641498 WGSFPLUFRPUBCH-QHCPKHFHSA-N 428.937 5.445 0 50 IKAA CC1(C)C[C@H](NC(=O)CCc2ccccc2)C[C@@](C)(CNC(=O)CCc2ccccc2)C1 668769 HMRSMELJZQSKEX-RBJSKKJNSA-N 434.624 5.069 0 50 IKAA CCOc1cccc(-c2cc(C(=O)Nc3ccccc3C(=O)OC)c3ccccc3n2)c1 695968 SCFSNOMMCCFIBL-UHFFFAOYSA-N 426.472 5.339 0 50 IKAA Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4cc5ccccc5o4)cc3)oc2c1 1178015 WRLHJWVIEGKSRY-UHFFFAOYSA-N 427.485 5.676 0 50 IKAA CCOc1ccc(C(=O)Nc2cccc(NC(=O)c3cccc(Cl)c3)c2)cc1Cl 1188792 DRZTVLSTEGVFLC-UHFFFAOYSA-N 429.303 5.897 0 50 IKAA COC1=C[C@H](CC(=O)c2ccc(OC)cc2)[C@H](C(=O)c2ccccc2Cl)C=C1OC 1189934 DMCOXOSWPXOEFP-QFBILLFUSA-N 426.896 5.111 0 50 IKAA COc1cc(/C=C/C(=O)Nc2c(C(C)C)cccc2C(C)C)ccc1OCc1ccccc1 1775959 WQGKKDHDIKACGV-BMRADRMJSA-N 443.587 7.173 0 50 IKAA CCOc1ccccc1OCC(=O)Oc1ccc(-c2ccccc2)cc1Br 1912875 BELFYCCRSDSSON-UHFFFAOYSA-N 427.294 5.499 0 50 IKAA Cc1ccc(CSc2nnc3c(n2)O[C@H](c2cccc(O)c2)Nc2ccccc2-3)cc1 2094912 BGJBIQROTOAHCC-JOCHJYFZSA-N 428.517 5.348 0 50 IKAA Cc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccccc4F)ccc3o2)c(Cl)c1 2826568 SUHXMYFOSUEPIK-UHFFFAOYSA-N 439.899 5.723 0 50 IKAA Cc1cc(O[C@H](C)C(=O)Nc2nnc(SCc3ccccc3C)s2)ccc1Cl 2872423 VJWWQMZCEUNFNR-CQSZACIVSA-N 433.986 5.507 0 50 IKAA CCOc1cc(C(=O)Nc2c(C)cc(Br)cc2C)cc(OCC)c1OCC 2997985 RKCYSQFXKRKSHV-UHFFFAOYSA-N 436.346 5.514 0 50 IKAA Cc1ccc(Nc2ccc3cc(S(=O)(=O)N4CCC(C)CC4)ccc3n2)c(Cl)c1 8599800 UPRRZFHKIZCIKI-UHFFFAOYSA-N 429.973 5.361 0 50 IKAA O=C(C[C@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Cl)cc21)c1ccc(Cl)s1 10058804 AZTUWJJPTYTFCS-JOCHJYFZSA-N 446.355 5.105 0 50 IKAA Cc1cc(C)n(Cc2ccc(C(=O)N(Cc3ccc(OCC4CCC4)cc3)C3CC3)cc2)n1 14994267 WUPMIMJNTOPQLQ-UHFFFAOYSA-N 443.591 5.532 0 50 IKAA CCCCSC(=O)Nc1ccc(Cc2ccc(NC(=O)SCCCC)cc2)cc1 25691753 SNEUENOBBXTQNZ-UHFFFAOYSA-N 430.639 7.408 0 50 IKAA CC(C)n1cnc2c(NCCc3ccc(O)cc3)nc(-c3csc4ccccc34)nc21 86014468 BGFHMYJZJZLMHW-UHFFFAOYSA-N 429.549 5.649 0 50 IKAA in-vitro CN1CCc2c([nH]c3ccccc23)[C@]12C[C@@H](c1ccccc1)c1c(ccc3ccccc13)O2 101358608 KZSQEBJGYVKTAF-SETSBSEESA-N 430.551 6.576 0 50 IKAA Cc1nnc(-c2ccc(NC(=O)c3cc(F)ccc3-c3cccc(C(F)(F)F)c3)cc2)o1 170640322 MJMJDYQQBIKREB-UHFFFAOYSA-N 441.384 6.122 0 50 IKAA C[C@H]1CCC[C@@H](C)N1C(=O)c1nn2c(c1Cl)N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F 222233940 CGGJPQBOGMMGRQ-GFQSEFKGSA-N 446.926 5.661 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CCC3=C4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@H]32)C1 257350201 VNJBUCCXHRSVLO-PGISDNACSA-N 428.701 8.104 0 50 IKAA CCCOc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2cccc(Cl)c2)cc1 822982595 VIIFJSNUXFQKPV-UHFFFAOYSA-N 445.950 5.912 0 50 IKAA CC[C@H]1CCc2c(sc(NC(=O)c3ccc(Br)o3)c2C(=O)OC(C)C)C1 695994 YXUTYHALLXZQSM-NSHDSACASA-N 440.359 5.436 0 50 IKAA CC[C@H](Sc1nnnn1-c1ccccc1)C(=O)N1c2ccccc2Sc2ccccc21 1155518 PXWFZIYZXQMZEY-IBGZPJMESA-N 445.573 5.363 0 50 IKAA Cc1ccccc1C(=O)Nc1cccc(Oc2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1 1211112 GWSHULYJWPYJJU-UHFFFAOYSA-N 448.478 5.840 0 50 IKAA CC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1sc2c(c1C(=O)OC)CC[C@@H](CC)C2 2777180 WUVXBKQJODUBRR-APWZRJJASA-N 429.582 5.463 0 50 IKAA CCCC(=O)N(c1nc(-c2ccccc2)c(CCC)s1)c1ccccc1Br 2839018 NRPWFQSUEQMLJR-UHFFFAOYSA-N 443.410 6.990 0 50 IKAA COc1ccc(-c2c(C(F)(F)F)oc3c(C)c(OCc4ccccc4)ccc3c2=O)cc1 2996236 UNVNLOHMLCZPSP-UHFFFAOYSA-N 440.417 6.375 0 50 IKAA CC(=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 3861169 XUGISPSHIFXEHZ-VEVYEIKRSA-N 428.701 7.960 0 50 IKAA endogenous,in-man CCOC(=O)c1cc(C(=O)c2ccc(Br)cc2)n2ccc(C(C)(C)C)cc12 4542455 IMJLOMHLFAISJZ-UHFFFAOYSA-N 428.326 5.407 0 50 IKAA CC(=O)O/C=C(\C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3C(=O)C[C@]12C 5220636 XMNVJWVQDFNIJF-XNRFZVLOSA-N 430.585 5.223 0 50 IKAA c1ccc(Cc2nnc(SCc3nc(-c4cccs4)no3)n2-c2ccccc2)cc1 8614312 BGBFOBWQKKDOJQ-UHFFFAOYSA-N 431.546 5.262 0 50 IKAA O=C(c1cc(COc2ccc3c(c2)CCCC3)on1)N1CCCC[C@H]1CCc1ccccn1 12304410 VJYPZHDIDXQWAY-QHCPKHFHSA-N 445.563 5.155 0 50 IKAA COc1ccc(O)c(-c2nc3ccccc3n2-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1 12381557 DMCCMQHLBGDWFL-UHFFFAOYSA-N 444.575 6.707 0 50 IKAA COc1cccc(-c2ccccc2NC(=O)C2CCN(Cc3cc(C)ccc3C)CC2)c1 12459714 AZKVFGRZFNPFPL-UHFFFAOYSA-N 428.576 5.830 0 50 IKAA CSc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)C(=O)c2ccccc2)cc1 12751970 HRRJYLNVRVXNKB-DEOSSOPVSA-N 426.541 5.247 0 50 IKAA O=C(CSc1nc2ccccc2o1)N1N=C(c2ccco2)C[C@@H]1c1ccc(Cl)cc1 43198643 JXYCGSQRLXAZLT-GOSISDBHSA-N 437.908 5.544 0 50 IKAA COc1ccc(C2=NN3[C@H](c4ccc(C(C)(C)C)cc4)Oc4ccccc4[C@H]3C2)cc1OC 239309204 HHHQUJJJCOQYRW-KCWPFWIISA-N 442.559 6.244 0 50 IKAA CC1=C[C@H](C)[C@@]2(COC(=O)NC3CCCCC3)CO[C@H](c3ccc4c(c3)OCO4)[C@H]1[C@H]2C 252426860 OLBNGLBVDWDALE-REPHUYQASA-N 441.568 5.380 0 50 IKAA Cc1ccc(-c2cc(C(=O)Nc3ccc(Br)cn3)c3ccccc3n2)c(C)c1 689198 QQLXKNZDTCHERY-UHFFFAOYSA-N 432.321 5.928 0 50 IKAA COc1ccc(NC(=O)c2c(-c3ccc(C)o3)csc2NC(=O)c2ccc(C)cc2)cc1 1061051 OYQBRJMMCAYRIH-UHFFFAOYSA-N 446.528 6.138 0 50 IKAA O=C(NC(=S)Nc1ccc2oc(-c3ccccc3F)nc2c1)c1cc2ccccc2o1 1177814 ZTBZSRLOUHNSPI-UHFFFAOYSA-N 431.448 5.507 0 50 IKAA CC(C)(C)c1ccc(C(=O)N2c3ccccc3-c3c(ssc3=S)C2(C)C)cc1 1751058 BNFAIYNHQZBUPD-UHFFFAOYSA-N 425.644 7.399 0 50 IKAA CCCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)C[C@H](C(C)C)OC3 1773573 FBFYDFMRBORNDR-QGZVFWFLSA-N 430.595 5.055 0 50 IKAA CC(C)(C)c1cc([C@@H](O)c2nc3ccccc3n2Cc2ccccc2)cc(C(C)(C)C)c1O 2911377 NXRFOPSAWLYLLW-RUZDIDTESA-N 442.603 6.467 0 50 IKAA O=C(Cc1c[nH]c2ccccc12)N1CCC(n2c(C3CCC3)nc3cc(F)ccc32)CC1 12151069 PETQJIWVAUWKBA-UHFFFAOYSA-N 430.527 5.330 0 50 IKAA Cc1nc([C@H](C)N(C)Cc2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCO3)c(C)s1 12714590 LOXNPDQAPUGWRC-INIZCTEOSA-N 446.576 5.534 0 50 IKAA COC(=O)c1cc(-c2ccccc2)sc1NC(=S)N1c2ccc(F)cc2CC[C@@H]1C 19632047 XKZONDGTEKELON-AWEZNQCLSA-N 440.565 5.879 0 50 IKAA CCc1ccc(-c2cc(C(=O)NCc3ccc(Cl)cc3)c3cc(Cl)ccc3n2)s1 19633420 SUDAXVNDZHYZPS-UHFFFAOYSA-N 441.383 6.763 0 50 IKAA Clc1ccc2c(c1)[C@H]1CC(c3ccccc3)=NN1[C@H](c1ccccc1Br)O2 19881006 UDAWBTGUIFEASQ-IRLDBZIGSA-N 439.740 6.345 0 50 IKAA COc1ccc(C[C@H](C)N2CCOc3c(O)cc(-c4nc5ccccc5s4)cc3C2)cc1 20109886 WRNMUWJTFINAIG-KRWDZBQOSA-N 446.572 5.503 0 50 IKAA Cc1ccc([C@@H]2CC(c3cccc(N(C)C)c3)=NN2C(=S)NCc2ccccc2)cc1 225848527 LJEDBKXYXMKNGU-VWLOTQADSA-N 428.605 5.287 0 50 IKAA COc1cccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccccc2Cl)c1 248251235 PPLVAAGGVYEHRE-GMAHTHKFSA-N 425.315 6.244 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC=C3[C@H]2CC[C@@]2(C)[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]32)C1 257357260 MXEWOTISHNVRHW-QKXOMJKHSA-N 440.712 7.982 0 50 IKAA COc1ccc(NC(=O)CSc2nnc(SCc3ccc(Cl)cc3)s2)cc1 634639 DYFODVCKAZOLNC-UHFFFAOYSA-N 437.999 5.223 0 50 IKAA Cc1ccc(-n2c(SCC(=O)Nc3ccccc3C(C)C)nc3ccccc3c2=O)cc1 731794 NVKRBPVJZYSLIW-UHFFFAOYSA-N 443.572 5.548 0 50 IKAA O=C(Nc1ccc2c(c1)OCCO2)c1sc(Nc2ccc(F)cc2)nc1-c1ccccc1 947664 TUTMERAWUNBGIP-UHFFFAOYSA-N 447.491 5.716 0 50 IKAA CCOC(=O)c1c(NC(=O)C2c3ccccc3Oc3ccccc32)sc(C(C)=O)c1C 996453 BXKYZUZHOHPREJ-UHFFFAOYSA-N 435.501 5.312 0 50 IKAA aggregator O=C(Nc1ccccc1C(=O)Nc1ccc(Br)cn1)c1ccccc1Cl 1081642 IQFLVAGXMLLKNQ-UHFFFAOYSA-N 430.689 5.002 0 50 IKAA COc1cc(NC(=O)c2ccc(C(C)(C)C)cc2)c(OC)cc1NC(=O)c1ccccc1 1139575 OYNDFVFUNOQIGF-UHFFFAOYSA-N 432.520 5.506 0 50 IKAA Cc1ccc(NC(=O)CSc2nnc(-c3cccs3)n2CCc2ccccc2)cc1 1150984 KQHGRNSDTAAPEC-UHFFFAOYSA-N 434.590 5.289 0 50 IKAA O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1cccc(Cl)c1Cl 2062871 ZEUXEQLXCFSNPK-UHFFFAOYSA-N 429.901 6.408 0 50 IKAA in-vitro CCOc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2c(F)cccc2F)cc1 8654528 LGFGVEORMFFFLX-UHFFFAOYSA-N 436.414 5.614 0 50 IKAA Cc1nc(NCc2cccn2-c2nccs2)sc1-c1ccn(-c2cccc(F)c2)n1 12079992 KYTWDNCSAMJUKN-UHFFFAOYSA-N 436.541 5.303 0 50 IKAA COc1ccc(CN(C(=O)c2ccccc2F)C2CCCC2)cc1OCc1cccs1 12278376 NQMQRVXXLHWFAO-UHFFFAOYSA-N 439.552 6.060 0 50 IKAA COc1ccc(C2=NN3[C@@H](C(=O)c4ccc(Cl)cc4)Oc4ccccc4[C@H]3C2)cc1OC 19879713 WMPBXJROCGQPSD-CJFMBICVSA-N 448.906 5.110 0 50 IKAA COc1ccc(C2(C(=O)N[C@@H](c3nc4ccccc4n3C(C)C)C(C)C)CCOCC2)cc1 252536119 HPWPFZXTXGQZAQ-XMMPIXPASA-N 449.595 5.188 0 50 IKAA O=C1[C@H]2[C@@H](c3ccccc3)N[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)O[C@H]2c1ccccc1 254305441 IBONGHOLTHILSV-OMSHBDCPSA-N 445.562 6.387 0 50 IKAA C[C@@H]1CCCC(=O)CCCC=Cc2cc3c(c(O)c2C(=O)O1)[C@H](c1ccccc1)CC(=O)O3 254520847 OUITXBPQJQRTKX-UTKZUKDTSA-N 448.515 5.315 0 50 IKAA CC(C)[C@@H](CCc1ccccc1)C(=O)NS(=O)(=O)c1c(Cl)cccc1C(F)(F)F 1875343550 MTCOSAPOQUONMO-OAHLLOKOSA-N 447.906 5.069 0 50 IKAA C[C@H](Oc1cnc2ccccc2c1)C(=O)N[C@@H](c1ccccc1)c1nc2ccccc2s1 2325842638 DFYUMUUJENPELH-XDHUDOTRSA-N 439.540 5.518 0 50 IKAA CN(CC(=O)NCCc1ccc2ccccc2c1)[C@@H](c1ccccc1)c1ccc(F)cc1 2332239298 DYDSQSQWAIXBJU-NDEPHWFRSA-N 426.535 5.359 0 50 IKAA O=C(Nc1ccccc1)Oc1c(Br)cc(Br)cc1Br 641049 FTIKMOWRWMBOHL-UHFFFAOYSA-N 449.924 5.585 0 50 IKAA CCOc1ccc(CSc2ncnc(SCc3ccc(OCC)cc3)c2N)cc1 1218113 WPPPKVSENOHDIG-UHFFFAOYSA-N 427.595 5.441 0 50 IKAA O=C(CCC(=O)OCC(=O)c1ccc(Cl)c(Cl)c1)Nc1cccc(Cl)c1Cl 1839853 JVNSQMALHBAOKI-UHFFFAOYSA-N 449.117 5.445 0 50 IKAA COC(=O)c1ccc(Oc2nc(-c3ccc(Br)cc3)nc3ccccc23)cc1 2300602 DPBVJLBFUZSFAR-UHFFFAOYSA-N 435.277 5.638 0 50 IKAA Fc1cccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccccc2F)N2NC=NC2=N3)c1 2542254 MTHWFNCRTHBAJG-DHIUTWEWSA-N 448.860 5.422 0 50 IKAA COc1ccc(OC)c(NC(=O)c2cccc(COc3ccc(Br)cc3)c2)c1 2764492 PELSJPKKJWNDJK-UHFFFAOYSA-N 442.309 5.298 0 50 IKAA Cc1cc(C)cc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C)ccc4o3)ccc2Cl)c1 3017492 JIGGVDVLNHSVGV-UHFFFAOYSA-N 449.963 6.200 0 50 IKAA CCOC(=O)c1c(NC(=S)N2CCCc3cc(C)ccc32)sc2c1CCCCC2 5948011 NFTZOJBDVKTLSS-UHFFFAOYSA-N 428.623 5.652 0 50 IKAA O=C1N/C(=C/c2ccc(-c3ccccc3)cc2)C(=O)N1Cc1ccc(Br)cc1 9259244 DXBJXTKBTFVYFY-KGENOOAVSA-N 433.305 5.209 0 50 IKAA Cc1ncc(CN2CCC[C@H](C(=O)Nc3cccc(-c4cc5ccccc5[nH]4)c3)C2)s1 12430669 NPGLHCSJACYFTB-FQEVSTJZSA-N 430.577 5.451 0 50 IKAA CCc1ccccc1N(CC(=O)Nc1cccc2ccccc12)S(=O)(=O)c1ccccc1 15768641 VAXVIVKWIQXMNJ-UHFFFAOYSA-N 444.556 5.236 0 50 IKAA CCOc1ccc(C2=NN(c3ccccc3Br)[C@@H](c3ccccc3F)C2)cc1 15930107 ZFNGSBAMYRABBU-HSZRJFAPSA-N 439.328 6.343 0 50 IKAA CCOc1ccc(NC(=O)Nc2nnc(COc3cc(C)ccc3C(C)C)s2)cc1 17124833 UJPDJMMOMJCZQM-UHFFFAOYSA-N 426.542 5.592 0 50 IKAA CCOC(=O)c1c(NC(=O)[C@H]2CC(C)=C(C)C[C@@H]2C(=O)O)sc(C)c1-c1ccccc1 19634389 XADVYWIAGRCPQL-ROUUACIJSA-N 441.549 5.286 0 50 IKAA CC1(C)C[C@@H](NC(=O)Nc2cccc(F)c2)C[C@](C)(CNC(=O)Nc2cccc(F)c2)C1 19640922 PJNGBGAJTFIEDC-YKSBVNFPSA-N 444.526 5.493 0 50 IKAA COc1ccc(CCn2c(C3c4ccccc4Oc4ccccc43)n[nH]c2=S)cc1OC 19643679 OVDBFLASWOTVAJ-UHFFFAOYSA-N 445.544 5.486 0 50 IKAA CC1(C)Cc2c(sc3ncn4nc(COc5cccc6ccccc56)nc4c23)C(C)(C)N1 19854909 CGIYSLITXZCPEY-UHFFFAOYSA-N 443.576 5.231 0 50 IKAA O=C(COc1ccc(Cl)cc1Cl)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1 20607755 PIDXJRABTNYGOZ-UHFFFAOYSA-N 437.392 5.935 0 50 IKAA FC(F)c1cc(-c2ccc(Br)cc2)nc2c1c(C1CC1)nn2-c1ccccc1 20615402 SUPOJKJZLIINRF-UHFFFAOYSA-N 440.291 6.665 0 50 IKAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3C(=O)C=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C 43757759 GCRIWPLHBVKSPY-HEHGCCNPSA-N 444.612 5.265 0 50 IKAA Clc1sc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)c(Cl)c1Cl 169815870 PICVBTCQVFGNAC-UHFFFAOYSA-N 445.874 5.086 0 50 IKAA Cc1ccc(-c2noc([C@@H](C)Nc3ccc(Oc4ccc(Cl)nn4)cc3)n2)cc1F 170626492 YKMYTBGCVQNPFR-CYBMUJFWSA-N 425.851 5.593 0 50 IKAA CN(CCO)CC(=O)Nc1ccc(-c2cc(-c3ccccc3)c3ccc(Cl)cc3n2)cc1 225849112 CGFXAJLZIWHQSP-UHFFFAOYSA-N 445.950 5.085 0 50 IKAA CC(C)(C)OC(=O)N1CCC[C@@H](N(Cc2cncnc2)Cc2cccc(Cl)c2F)CC1 241157290 JWLYWFQKQHWPAP-LJQANCHMSA-N 448.970 5.061 0 50 IKAA Cc1ccc2oc(C(=O)Nc3sc4c(c3C(=O)NCc3ccco3)CCCC4)c(C)c2c1 1130921 GNKVVOAJKZIWSG-UHFFFAOYSA-N 448.544 5.765 0 50 IKAA Cc1ccccc1NS(=O)(=O)c1cc(C(=O)c2ccc(Br)cc2)ccc1C 1196863 FEVNDEMWYSAJOZ-UHFFFAOYSA-N 444.350 5.098 0 50 IKAA CC(C)COc1cccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2Cl)c1 2145552 CRUIXQCDECMLNQ-UHFFFAOYSA-N 430.879 5.520 0 50 IKAA CCOc1ccccc1-c1cc(C(=O)N[C@@H](C)c2ccc3c(c2)OCO3)c2ccccc2n1 2867482 CPUVOKPHONHAQV-KRWDZBQOSA-N 440.499 5.520 0 50 IKAA CC1C(=Cn2c3ccccc3c3ccccc32)C(C)C1=Cn1c2ccccc2c2ccccc21 3878956 FOXOGZLYORSMEF-UHFFFAOYSA-N 438.574 8.570 0 50 IKAA CCOC(=O)c1[nH]c2c(c1-c1ccc(OC)cc1)C(=O)C[C@@H](c1ccc(C(C)(C)C)cc1)C2 9559783 CITILKBQMULAQA-IBGZPJMESA-N 445.559 6.077 0 50 IKAA Cc1nc([C@@H](C)n2cnc3sc4c(c3c2=O)CC[C@H](NC2CCCCCC2)C4)cs1 12218464 HDXCYOOUYHQURO-PBHICJAKSA-N 442.654 5.002 0 50 IKAA CN(C)C1(c2nnnn2[C@@H](/C=C\c2ccc(Cl)cc2Cl)C(C)(C)C)CCCCC1 12381217 DLXBMYSXNLRWTC-XASXRRJKSA-N 436.431 6.002 0 50 IKAA C[C@@H](NC(=O)c1sc2nc(-c3ccncc3)ccc2c1N)C12CC3CC(CC(C3)C1)C2 12383188 GNGHIFVIGWOFLF-JZBBYPHDSA-N 432.593 5.275 0 50 IKAA Cc1nc(NCc2c[nH]nc2-c2ccccc2)sc1-c1ccn(Cc2ccsc2)n1 14997350 JCOFKIUFVNIQJL-UHFFFAOYSA-N 432.578 5.427 0 50 IKAA CC(=O)N(c1nc(CN2CC[C@H](C)Sc3ccc(C(F)(F)F)cc32)cs1)C1CC1 328595552 XYTGFUCMZUPUTA-LBPRGKRZSA-N 441.544 5.568 0 50 IKAA CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)Nc1cccc(-c2nc(-c3ccccc3)no2)c1 1775977223 XCGFYRQCSZAOQE-AEFFLSMTSA-N 428.319 5.933 0 50 IKAA CC(C)[C@H](CC1CCCCC1)C(=O)NC[C@H]1CCN(c2nnc(C(C)(C)C)o2)C1(C)C 1875337601 APOWWDDFWCHSAR-UXHICEINSA-N 432.653 5.331 0 50 IKAA C[C@@H](c1ccccc1)n1c(SCc2csc(N(C)C3CC3)n2)nnc1-c1ccccc1 1875337833 GYFSAFNXQGGKEB-KRWDZBQOSA-N 447.633 5.902 0 50 IKAA CC(=O)Nc1cccc(Oc2c(F)c(F)c(Oc3cccc(NC(C)=O)c3)c(F)c2F)c1 638388 PDOHHNAQKPZPQY-UHFFFAOYSA-N 448.372 5.744 0 50 IKAA COc1ccc([C@@H]2[C@H](Oc3ccc(Cl)cc3C)C(=O)N2c2ccc(F)cc2)cc1OC 720686 GNKVHPRDURDAKZ-PKTZIBPZSA-N 441.886 5.340 0 50 IKAA COc1ccc(Cl)cc1N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@]2(C)C1=O 1113742 WNUGRGGQBWNUOU-CBGCIVQGSA-N 429.903 5.135 0 50 IKAA CCN(CC)C(=S)Sc1nc(Nc2ccc(C)cc2)nc(Nc2ccc(C)cc2)n1 1218442 RHFVGGSLTWZGCT-UHFFFAOYSA-N 438.626 5.694 0 50 IKAA Cc1ccc(C(=O)[C@H](C)OC(=O)c2cc(-c3ccc(C)cc3)nc3ccc(Cl)cc23)cc1 2079491 NNMCQRGUAQKHAP-SFHVURJKSA-N 443.930 6.600 0 50 IKAA COC(=O)c1c(-c2cccc3ccccc23)csc1NC(=O)COc1ccc(C)c(C)c1 2794857 XGFBXQIYFUNUTP-UHFFFAOYSA-N 445.540 5.989 0 50 IKAA CC(C)c1ccc2oc(-c3ccc(NC(=O)c4cccc(Cl)c4Cl)cc3)nc2c1 2938710 VUXIOCREGGYRFW-UHFFFAOYSA-N 425.315 7.177 0 50 IKAA CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN([C@@H](C)CC(F)(F)F)CC1 11843028 MRQSPFWFUKNWMI-AWEZNQCLSA-N 425.413 5.234 0 50 IKAA COc1cccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4cccs4)=NN32)c1OC 12196340 OVQJWZVQCJAZKM-HTAPYJJXSA-N 426.925 5.661 0 50 IKAA Clc1cc2c(cc1CN1CCC(n3c([C@H]4CCCO4)nc4ccccc43)CC1)OCO2 12246606 FDWIJWJNRXOJGX-OAQYLSRUSA-N 439.943 5.107 0 50 IKAA Cc1sc(N2CCN(C(=O)c3ccccc3-c3ccccc3)CC2)nc1-c1ccccc1 12372661 UAPGKQWVGSNHJI-UHFFFAOYSA-N 439.584 5.748 0 50 IKAA COc1ccc(/C=C/c2nc3ccc(Br)cc3c(=O)n2-c2ccccc2)cc1 13583790 QBXJQNIOBHIRHH-NTEUORMPSA-N 433.305 5.327 0 50 IKAA O=C(c1ccc(Cl)cc1)[C@@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3cccs3)=NN12 13616609 JTOHHIUGYCNVHE-UTKZUKDTSA-N 429.328 5.807 0 50 IKAA O[C@]1(c2ccc(-c3ccccc3)cc2)C[N+]2=C(CCCCC2)N1c1ccc(OC(F)F)cc1 13777641 MHTGZNOXIFKHJL-MHZLTWQESA-N 449.521 5.605 0 50 IKAA O=C(NCCC1CCN(C(=O)Nc2cccc(Cl)c2)CC1)Nc1cccc(Cl)c1 17099443 LGLFEGRPMNBHML-UHFFFAOYSA-N 435.355 5.449 0 50 IKAA COc1cccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(Cl)cc2)c1 25581924 UXQGZXXFEUNYLH-FYYLOGMGSA-N 425.315 6.244 0 50 IKAA Cc1ccc(S(=O)(=O)Nc2ccc(-n3nc(C(F)(F)F)cc3C(F)(F)F)cc2)cc1 199564252 CVALMMCIOLXHDM-UHFFFAOYSA-N 449.376 5.019 0 50 IKAA CC1=C(c2ccccc2)N(Cc2ccccc2)C[C@H](C(=O)c2ccccc2)[C@H]1c1ccccc1 247942319 VDDUSYQXSVDMQA-XZWHSSHBSA-N 443.590 7.216 0 50 IKAA O=C(Nc1ccc(Cl)cc1)Nc1nnc(-c2ncc(C(F)(F)F)cc2Cl)s1 261495011 HGSDTYPFKAAAHP-UHFFFAOYSA-N 434.230 5.570 0 50 IKAA COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)c1 644899 GKGGJAVQTFEZTQ-UHFFFAOYSA-N 448.258 5.079 0 50 IKAA Brc1ccc2nc(N3CCN(c4ccccc4)CC3)nc(-c3ccccc3)c2c1 655356 QTNWSGNGHVJGSG-UHFFFAOYSA-N 445.364 5.386 0 50 IKAA CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)/C=C/c1ccc2c(c1)OCO2 657506 UKWLJGLLICAWBG-YRNVUSSQSA-N 435.501 5.281 0 50 IKAA O=C(NC(=S)Nc1cccc(-c2nc3cc(Cl)cc(Cl)c3o2)c1)c1ccco1 678808 XKYQBXMRLYJLEM-UHFFFAOYSA-N 432.288 5.521 0 50 IKAA COc1ccc(-c2c(C)oc3cc(OCC(=O)c4ccccc4)ccc3c2=O)cc1OC 728061 HRIHVLMRGDVVAR-UHFFFAOYSA-N 430.456 5.047 0 50 IKAA biogenic Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N(Cc1ccccc1)c1ccccn1 753539 CNCNBSWTLVQIIU-UHFFFAOYSA-N 438.314 6.199 0 50 IKAA C[C@@H](NC(=O)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Cl)c1ccccc1 1193949 ZDQLWAGHWUQQHJ-CYBMUJFWSA-N 444.844 5.560 0 50 IKAA CC(C)Sc1nc2c(c(=O)n1[C@@H]1CCOC(C)(C)C1)C1(CCCC1)Cc1ccccc1-2 2254740 SKZXANICXONOEJ-LJQANCHMSA-N 438.637 5.909 0 50 IKAA Cc1ccc(C)c(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c1 2400290 BPWNXFBSPYVITF-UHFFFAOYSA-N 430.617 5.648 0 50 IKAA Fc1ccc(OCc2ccc(-c3nc4c5c6c(sc5ncn4n3)CCC6)o2)c(Cl)c1 2789615 SQGTXCGTQMYQOC-UHFFFAOYSA-N 440.887 5.459 0 50 IKAA Cn1c(SCCCCSc2nnc(-c3cccs3)n2C)nnc1-c1cccs1 2886994 FKYCSMNJEIJUQD-UHFFFAOYSA-N 448.668 5.065 0 50 IKAA O=C(Nc1ccc2oc(-c3cccc(Cl)c3)nc2c1)c1sc2ccccc2c1Cl 2970901 BOOXWXWDLBJRKP-UHFFFAOYSA-N 439.323 7.269 0 50 IKAA CCCCc1ccc(NC(=O)COc2ccc(C(=O)Nc3ccccc3OCC)cc2)cc1 4291028 FLKLDMSOWVGRJX-UHFFFAOYSA-N 446.547 5.698 0 50 IKAA aggregator Cc1cccn2cc(-c3cccc(NS(=O)(=O)c4ccc(Cl)c(Cl)c4)c3)nc12 6142805 VQQRUAIWARDHCV-UHFFFAOYSA-N 432.332 5.417 0 50 IKAA CCn1cc([C@H]2NC(=O)c3sc4nc(C(F)(F)F)cc(-c5cccs5)c4c3N2)cn1 6286785 JGLOSXJPMTWLRE-MRXNPFEDSA-N 449.483 5.114 0 50 IKAA Nc1c(C(=O)c2cccs2)sc2nc(-c3cccs3)cc(-c3ccc(F)cc3)c12 8763984 RYHGSOWARPVRQK-UHFFFAOYSA-N 436.558 6.706 0 50 IKAA COc1cc(-c2cc(C)c3cccc(OC)c3n2)cc2c1OCCN(CCCSC)C2 12246832 XSSMARGTKMPGEA-UHFFFAOYSA-N 438.593 5.175 0 50 IKAA CN(CCc1ccccn1)[C@H]1CCCN(C(=O)Nc2ccc(Oc3ccccc3)cc2)C1 12441370 VLBCAFCHXKFYMU-QHCPKHFHSA-N 430.552 5.045 0 50 IKAA Brc1ccc(/C=C\c2ccc(/C=C\c3ccc(Br)cc3)cc2)cc1 71787035 BQWLFSFPVKOGNS-SFECMWDFSA-N 440.178 7.552 0 50 IKAA CCCC[Si](CCCC)(CCCC)c1cccc(-c2cccc(Br)c2)c1 169818321 VNKQXIUIXFLJKY-UHFFFAOYSA-N 431.534 8.172 0 50 IKAA CCC(CC)n1nc(-c2ccnc(Oc3ccccc3OC)c2)nc1[C@@H]1CCCN(CC)C1 1875348506 TVJSXRPHZXRMTO-HXUWFJFHSA-N 449.599 5.701 0 50 IKAA O=C(C[C@@H]1CCOc2ccccc21)Nc1cccc(-c2noc(-c3conc3C3CC3)n2)c1 1875359229 YSKWYLIAPFABTD-INIZCTEOSA-N 442.475 5.164 0 50 IKAA C[C@H]1CCCN(C(=O)Nc2ccc(Cc3ccc(NC(=O)N4CCC[C@@H](C)C4)cc3)cc2)C1 640641 MIACRZOCWZWERW-OYRHEFFESA-N 448.611 5.805 0 50 IKAA COc1ccc(C(=O)NC(=S)Nc2nc(-c3ccc4ccccc4c3)cs2)cc1OC 1158854 ZCVJPDKEALWUSX-UHFFFAOYSA-N 449.557 5.107 0 50 IKAA CN1c2ccccc2C(C)(C)[C@]12C=Nc1c(cc(N3CCc4ccccc43)c3ccccc13)O2 2023439 PITZBBWQUBGWTD-SSEXGKCCSA-N 445.566 6.753 0 50 IKAA Cc1c(C(=O)OC2CCCCCCC2)[nH]c2c1C(=O)C[C@@H](c1ccc(C(C)(C)C)cc1)C2 4911281 ZRWNPVVAJHMMGW-FQEVSTJZSA-N 435.608 6.803 0 50 IKAA O=C(CC[C@@]1(Cc2ccc3ccccc3c2)CCC(=O)N1)N[C@H]1CCCc2ccccc21 12002232 XLLDMVPXGBNFNF-LSYYVWMOSA-N 426.560 5.005 0 50 IKAA Cc1ccc(C)c(NC(=S)Nc2nn(Cc3ccc(Cl)c(Cl)c3)cc2Cl)c1 13329431 KOJOOAOLBNXPNO-UHFFFAOYSA-N 439.799 6.317 0 50 IKAA CCCCC1CCC(C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)CC1 16391792 WLGJTGXVMNWOGM-UHFFFAOYSA-N 433.574 5.027 0 50 IKAA Cc1nc(O)cc(-c2ccc(NC(=O)c3oc4cc(Br)ccc4c3C)cc2)n1 238950622 ZBEVBUQYJMPPLL-UHFFFAOYSA-N 438.281 5.227 0 50 IKAA C[C@H](c1nc2ccccc2s1)N(C)C(=O)CN1CCc2sccc2[C@H]1c1ccccc1 241231043 KRMHTMWWLANUCO-MZNJEOGPSA-N 447.629 5.525 0 50 IKAA Cc1ccc(-c2nc3nc(-c4ccccc4)nc(NC[C@H]4C[C@@H]4c4cccs4)c3o2)cc1 1857798794 BAGKKGVUHHVEKI-UXHICEINSA-N 438.556 6.537 0 50 IKAA CC(C)N(C(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1)c1ccccc1 625841 XARHFXRRYYDVMI-UHFFFAOYSA-N 428.561 5.468 0 50 IKAA O=C(NCc1cn(-c2ccccc2)nc1-c1ccccc1)c1cccc(Br)c1 680068 IFOUGTANHHESBC-UHFFFAOYSA-N 432.321 5.232 0 50 IKAA COc1ccc(N(C(=O)c2ccccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)cc1 1165804 SDIRBVFYNFNLFP-UHFFFAOYSA-N 436.316 5.038 0 50 IKAA CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCCC3)c(Cl)c2)cc1Cl 1167465 KILUMZKFURKAGV-UHFFFAOYSA-N 438.380 5.119 0 50 IKAA COc1ccc(CN(C)Cc2nc(-c3cccc(C(F)(F)F)c3)oc2C)c2cccnc12 12204571 RHIUYUAXEJRHHD-UHFFFAOYSA-N 441.453 5.858 0 50 IKAA CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(CSc2ccc(C)cc2)cc1 13153029 YBELLFWODGGSKU-IBGZPJMESA-N 432.589 6.068 0 50 IKAA aggregator Cc1onc(C(=O)Nc2ccc(C(F)(F)F)cc2)c1COc1cccc(C(F)(F)F)c1 13640926 VLLLZBCBVBQQQO-UHFFFAOYSA-N 444.331 5.852 0 50 IKAA COc1ccc(C(=O)[C@@H]2Oc3ccccc3[C@H]3CC(c4ccc5ccccc5c4)=NN23)cc1 15227322 CIHZVFFCLJEGFN-NAKRPHOHSA-N 434.495 5.601 0 50 IKAA CC1(C)C[C@H](NC(=O)Nc2cccc(F)c2)C[C@](C)(CNC(=O)Nc2cccc(F)c2)C1 19640928 PJNGBGAJTFIEDC-RDPSFJRHSA-N 444.526 5.493 0 50 IKAA CCN(CC)CC[C@@]1(c2ccccc2)C(=O)N(N(C)CCc2ccccc2)c2ccccc21 31880587 TUAQCGMVPNNPGW-LJAQVGFWSA-N 441.619 5.141 0 50 IKAA COc1cccc(-c2cc3c(c(OC)c2)OCCN(Cc2ccccc2C(F)(F)F)C3)n1 55168143 LTMFGKHRHMCAIT-UHFFFAOYSA-N 444.453 5.179 0 50 IKAA O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ccc(-c2ccccc2)cc1 55554202 FIMRKARYEUZMOV-UHFFFAOYSA-N 447.582 5.928 0 50 IKAA CC(C)(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 226808540 FEXTXOKTCVPOFJ-RBZQAINGSA-N 444.506 5.174 0 50 IKAA C[C@H](NC(=O)CCc1nc2cccc(F)c2[nH]1)c1ccc(OCc2ccc(F)cc2)cc1 2325860880 XZIKUSJQPRDFCK-INIZCTEOSA-N 435.474 5.230 0 50 IKAA CSc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2cccs2)N2NC=NC2=N3)cc1 632220 TYVUEUZZWYGLLQ-YADHBBJMSA-N 430.558 5.274 0 50 IKAA CCOc1ccc(C(=O)Nc2ccc(-c3nc4ncccc4o3)cc2)cc1Br 817484 PKMNYWDEWNQEFA-UHFFFAOYSA-N 438.281 5.303 0 50 IKAA O=C(Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl)c1ccc(Cl)cc1Cl 1216429 MXDFMMLRKAXDQS-UHFFFAOYSA-N 445.689 5.700 0 50 IKAA CC[C@@H](C)c1ccc(N2C(=O)c3ccccc3N[C@@H]2c2ccc(Br)cc2)cc1 2189189 QMNWOAUJCAPUMX-MWTRTKDXSA-N 435.365 6.734 0 50 IKAA Cc1ccccc1NC(=S)NC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 2726735 HDGHPJJJOCXIGF-UHFFFAOYSA-N 431.948 5.990 0 50 IKAA O=C(CSc1nnc(-c2ccccc2O)n1-c1ccccc1)Nc1ccccc1Cl 2742386 ILVLRGCAAGBNPL-UHFFFAOYSA-N 436.924 5.024 0 50 IKAA O=C(CCC(=O)OCC(=O)c1ccc(-c2ccccc2)cc1)Nc1cccc2cccnc12 2751303 QBYPCCFDXFXURG-UHFFFAOYSA-N 438.483 5.047 0 50 IKAA Cc1ccc(OCCOc2ccccc2-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1C 2983737 ZEACVRNFXYYBQW-UHFFFAOYSA-N 446.572 5.605 0 50 IKAA Cc1cccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4ccc(C)cc4o3)c2)c1 2991315 RRQRKPYJFRGTMY-UHFFFAOYSA-N 435.936 5.892 0 50 IKAA COc1ccccc1NC(=O)c1c(NC(=O)c2ccc(C)cc2)sc2c1CCCCC2 3002636 RPBLOOSBVMAAOI-UHFFFAOYSA-N 434.561 5.839 0 50 IKAA COc1ccc(-c2cc(C(=O)O[C@@H](C)C(=O)c3ccc(C)cc3)c3cc(C)ccc3n2)cc1 8721653 JCJAGBAKDIHQIL-IBGZPJMESA-N 439.511 5.955 0 50 IKAA O=C(NCc1ccccc1Cl)C1CCN(Cc2cccc(OCc3ccccc3)c2)CC1 9425618 SIXWJIMRFKBSCU-UHFFFAOYSA-N 448.994 5.447 0 50 IKAA Clc1cccc(COc2nc3ccccc3nc2/C=C/c2ccc(Cl)cc2Cl)c1 12360399 LZNYSEQTPGZFJX-PKNBQFBNSA-N 441.745 7.339 0 50 IKAA C[C@@H](CCc1ccccc1)NC(=O)c1ccc(C(=O)N[C@H](C)CCc2ccccc2)cc1 13153669 PIBOHJFCAFPWKW-SZPZYZBQSA-N 428.576 5.189 0 50 IKAA CCOc1cc(/C=C/c2ccc3cccc(OC(=O)CC)c3n2)cc(Cl)c1OCC 15016683 ZZXKUWLWVHUPJE-ZRDIBKRKSA-N 425.912 6.171 0 50 IKAA CCc1c(C)sc(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)c1C(=O)Nc1cccc(Cl)c1 19645449 LLVBRURBXHIBMA-IRXDYDNUSA-N 446.956 5.130 0 50 IKAA O=Cc1ccc(OC(=O)c2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)cc1 22276063 DRUGPJCCRSROIB-UHFFFAOYSA-N 430.463 5.996 0 50 IKAA CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)CC[C@]2(Cc3ccc4ccccc4c3)CCC(=O)N2)C1 101742777 JYOPLCUQYJCXMX-LBNPDIFZSA-N 432.608 5.239 0 50 IKAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3C=C[C@]12C 257358340 SWHWAFFISKDSIL-LVVBWOELSA-N 430.629 5.942 0 50 IKAA CCCCC[C@@H]1SC[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 725240780 BWGWBKWBFUGLKB-VXKWHMMOSA-N 425.550 5.344 0 50 IKAA c1cncc(COc2cccc(-c3noc(-c4ccc(-c5n[nH]c(C6CC6)n5)cc4)n3)c2)c1 904502526 HSEUUWUNQABBDN-UHFFFAOYSA-N 436.475 5.040 0 50 IKAA O=C(NCCCC[C@H](CC(F)(F)F)C(=O)O)OCC1c2ccccc2-c2ccccc21 1772717108 XLLTVSXFLNSSJY-OAHLLOKOSA-N 435.442 5.349 0 50 IKAA CO[C@H](C)c1nc(-c2ccc(N3CCCCCC3)cc2)n(-c2ccc(C(F)(F)F)cc2)n1 1875346841 CLENHLGJVJVXQB-QGZVFWFLSA-N 444.501 6.041 0 50 IKAA Cc1cc(Cl)ccc1OCC(=O)Nc1nc(-c2ccc(Br)cc2)cs1 710192 BTVSTOQSUZIMED-UHFFFAOYSA-N 437.746 5.552 0 50 IKAA O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1)c1ccco1 1128805 ZBLBOHFPXVHKRJ-UHFFFAOYSA-N 444.818 5.005 0 50 IKAA CC[C@H](C)c1ccc(O)c(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)c1 1182517 OUZMVBDSGNHHJV-ZDUSSCGKSA-N 428.941 5.946 0 50 IKAA Cc1ccc(C)c(Oc2coc3cc(OCc4ccc(Cl)cc4Cl)ccc3c2=O)c1 1774653 XYNKDSLNMBQIMY-UHFFFAOYSA-N 441.310 7.088 0 50 IKAA COc1cc(NC(=O)c2ccc(Cl)cc2)cc(S(=O)(=O)c2ccc(Cl)cc2)c1 2797875 DDYINBYCLMYYNV-UHFFFAOYSA-N 436.316 5.087 0 50 IKAA O=C(Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1)c1ccc2ccccc2c1 2934060 RCICNWIHEAIFRG-UHFFFAOYSA-N 435.310 6.651 0 50 IKAA COc1ccc(Br)cc1C(=O)Nc1ccc(NC(=O)c2cccs2)cc1 2971493 BZPIKBGOSZBUCF-UHFFFAOYSA-N 431.311 5.024 0 50 IKAA O=C1CS[C@@H](c2ccc(Br)cc2)C(c2ccc(Br)cc2)=N1 4528495 SGAQCTCYHSNTIV-INIZCTEOSA-N 425.145 5.015 0 50 IKAA CC(C)CNC(=O)c1ccc(NC(=O)CSCc2c(Cl)cccc2Cl)cc1 9225066 WMENVCZSTWWDGU-UHFFFAOYSA-N 425.381 5.251 0 50 IKAA COc1ccc(CN(C(=O)[C@@H]2CCOC(C)(C)C2)C2CC2)cc1OC1CCCCCC1 11909685 NMCTYEMKNOCWHA-HXUWFJFHSA-N 429.601 5.493 0 50 IKAA Cc1ccccc1-c1nc2cc(Cc3ccc4nc(-c5ccccc5C)oc4c3)ccc2o1 16666916 XRVSFKQCXCVJCE-UHFFFAOYSA-N 430.507 7.511 0 50 IKAA CCOC(=O)c1cc(C)sc1NC(=O)c1cc(-c2cccnc2)nc2c(C)cccc12 17097528 LSYMVRPJYGHIDD-UHFFFAOYSA-N 431.517 5.404 0 50 IKAA O=C(c1cccc([N+](=O)[O-])c1)N(Cc1ccc(Br)cc1)c1cccc(Cl)c1 22014200 XMPNNBBXLLYDQS-UHFFFAOYSA-N 445.700 5.858 0 50 IKAA COc1ccc(-c2cc(-c3ccc(-c4ccccc4)cc3)cc(-c3ccccc3)p2)cc1 25557779 CUUPNWOCXVZLCV-UHFFFAOYSA-N 430.487 8.943 0 50 IKAA COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(C4CC4)nn3C)c12 1772572789 JIYPVUCBRQNICX-UHFFFAOYSA-N 443.511 5.054 0 50 IKAA O=C(NC[C@H]1c2ccccc2CCN1CCOc1cccc2ccccc12)[C@H]1CC=CCC1 1776003524 VULXHEQLAYMTPM-IGKIAQTJSA-N 440.587 5.291 0 50 IKAA CC(=O)Nc1ccc(OC[C@H](O)Cn2c3ccc(Cl)cc3c3cc(Cl)ccc32)cc1 643881 UMENSJNOTAHPHD-GOSISDBHSA-N 443.330 5.500 0 50 IKAA COc1ccc(C2=NN(C(=O)c3cccs3)[C@H](c3ccccc3Cl)C2)cc1OC 1077195 UYNXXBFINIYPOG-SFHVURJKSA-N 426.925 5.410 0 50 IKAA O=C(Nc1ccc(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)cc1)c1ccccc1 1234551 USGFUMKCFLVVSK-UHFFFAOYSA-N 434.561 5.787 0 50 IKAA Cc1nn2c(CN(C(=O)c3ccccc3Cl)c3ccccc3)nnc2c2ccccc12 1431646 XHDUWXBHHRQOOM-UHFFFAOYSA-N 427.895 5.086 0 50 IKAA COc1ccc(-c2c(OC(=O)/C=C/c3ccc(Cl)cc3)ccc3oc(=O)sc23)cc1 1814581 QKYGJNZHLYERNF-YIXHJXPBSA-N 438.888 5.802 0 50 IKAA CCOC(=O)c1ccc(-n2sc3c(c2=S)-c2cc(OCC)ccc2NC3(C)C)cc1 2060916 WXMIQZKRYXZGMO-UHFFFAOYSA-N 440.590 6.171 0 50 IKAA Cc1cccc(NC(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c1C 2381400 JKBJKRKKFFXXIA-UHFFFAOYSA-N 426.545 5.553 0 50 IKAA COc1cc(C(=O)Nc2ccc3oc(-c4cc(C)cc(C)c4)nc3c2)cc(OC)c1OC 2887842 BPHPZDFPMJYEGY-UHFFFAOYSA-N 432.476 5.390 0 50 IKAA COc1cc(C(=O)Nc2ccccc2C(F)(F)F)ccc1OCc1ccc(Cl)cc1 2970592 JZPIXSDMNVAHCV-UHFFFAOYSA-N 435.829 6.199 0 50 IKAA Cc1ccc([C@@H](Nc2ccccc2)c2nnnn2C(c2ccccc2)c2ccccc2)s1 4017651 DHXYYAHDMGRRAV-XMMPIXPASA-N 437.572 5.882 0 50 IKAA CCc1ccc(-c2csc(N3N=C(c4cccs4)C[C@H]3c3ccc(F)cc3)n2)cc1 8407311 PSIAACSFRKOOEL-QFIPXVFZSA-N 433.577 6.929 0 50 IKAA Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4cccc(Cl)c4)c3N2)cc1 8444654 HGPIEWULRCWKKL-QZTJIDSGSA-N 434.849 5.758 0 50 IKAA COc1cc(C(=O)Nc2ccc(-c3nc4ccccc4s3)cc2C)cc(OC)c1OC 10128020 PDIQIIXYELJGMV-UHFFFAOYSA-N 434.517 5.550 0 50 IKAA COc1ccccc1CCC(=O)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccccc1Cl 12094255 HORDULZFKQVBOM-HHHXNRCGSA-N 444.962 5.937 0 50 IKAA CCOc1ccccc1CN1CCC[C@H](CCC(=O)Nc2cc(Cl)ccc2OC)C1 12302537 FGFHQTRMJQCAIR-GOSISDBHSA-N 430.976 5.378 0 50 IKAA Cc1nn(C)c(C)c1CN(Cc1nc(-c2ccc(-c3ccccc3)cc2)oc1C)C1CC1 12708680 QNZDZCMSBSFTHZ-UHFFFAOYSA-N 426.564 5.832 0 50 IKAA Cc1nn(C(C)C)c(C)c1CN1CCC(C(=O)Nc2cccc(-c3cccc(F)c3)c2)CC1 12709694 QYVJNOLAQFWVNH-UHFFFAOYSA-N 448.586 5.738 0 50 IKAA O=C(N[C@@H](C(=O)O)c1ccc(-c2ccccc2)cc1)OCC1c2ccccc2-c2ccccc21 15446482 JYNSKJKLIWGGEZ-HHHXNRCGSA-N 449.506 6.018 0 50 IKAA Cc1cc(=O)oc2cc(NC(=O)c3cc(-c4ccccc4Cl)nc4ccccc34)ccc12 16392663 MJMWNOHVLDEZDT-UHFFFAOYSA-N 440.886 6.222 0 50 IKAA CCCCc1ccc(N/C=C2/C(=O)N(c3ccc(OC)cc3)C(=O)c3ccccc32)cc1 18179809 PPRKEKGZLQCFJC-XIEYBQDHSA-N 426.516 5.678 0 50 IKAA COC(=O)c1ccc(-c2ccc3c(c2)[C@H](Nc2ccc(Cl)cc2)C[C@H](C)N3C(C)=O)cc1 146063032 UUWRMPUSYYZXJY-UPCLLVRISA-N 448.950 6.092 0 50 IKAA C[C@H]([C@@H]1CCC[C@@H]1P(C1CCCCC1)C1CCCCC1)P(C(C)(C)C)C(C)(C)C 199829941 OUVCKUOWRWDEIS-ZODMCCGTSA-N 438.661 9.770 0 50 IKAA CCCCCCC1(O)[C@H](C)[C@H](c2ccc(Cl)cc2)N[C@@H](c2ccc(Cl)cc2)[C@H]1C 245310379 IOJSASXMHFMQDT-MCJPXMOYSA-N 434.451 7.353 0 50 IKAA CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@H](CC[C@H]4[C@H](C)/C=C/[C@H](C)C(C)C)C3=CC[C@H]2C1 257348106 BLGIZCMIOHIMNJ-UDNPZDRJSA-N 438.696 7.902 0 50 IKAA CCc1ccc(CN(C(=O)c2cc(-c3ccc(OC)c(OC)c3)on2)c2ccccn2)cc1 1857798383 CAYAXVJETOFHHE-UHFFFAOYSA-N 443.503 5.163 0 50 IKAA CCC[C@H](CC1CCCCC1)C(=O)N1CCCC[C@H]1[C@@H]1CCCN1c1nccnc1F 1875336806 MXABWBUMVHFADL-FSSWDIPSSA-N 430.612 5.352 0 50 IKAA COc1ccc(Cl)cc1NC(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2OC)cc1 642702 YWVOAOMNINVWJR-UHFFFAOYSA-N 445.302 5.515 0 50 IKAA CC(=O)c1ccc(NC(=O)c2nn3c(C(F)(F)F)cc(-c4ccco4)nc3c2Cl)cc1 848511 WLUWRNLAOVPJMO-UHFFFAOYSA-N 448.788 5.116 0 50 IKAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1cccc(C(=O)Nc2nccs2)c1 1108805 KLKHDHXXMIYCHZ-NSHDSACASA-N 436.320 5.108 0 50 IKAA Cc1cccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4C)sc3c2)c1 1136969 TYMDBAMDIWWDLK-UHFFFAOYSA-N 447.585 5.896 0 50 IKAA CCOc1cc(NC(=O)CSc2nccc(-c3ccc(F)cc3)n2)ccc1OC(F)F 2793858 LDYWCINPARUIBE-UHFFFAOYSA-N 449.454 5.014 0 50 IKAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cccc2c(Br)cccc12 2979576 CTLYNPGFPDOMIQ-UHFFFAOYSA-N 428.635 6.527 0 50 IKAA COc1cc2c(cc1NC(=O)c1ccc(I)cc1)oc1ccccc12 3617000 WEDMDMLHNDVLGP-UHFFFAOYSA-N 443.240 5.452 0 50 IKAA O=C(O)CCc1ccc(-c2cccs2)n1NC(=O)c1sc2ccccc2c1Cl 9095708 NNUHONHRXJDIQI-UHFFFAOYSA-N 430.938 5.486 0 50 IKAA c1ccc(-n2cccc2CN(Cc2cccnc2)C[C@@H]2CCCN(C3CCCCC3)C2)nc1 12308842 PIUWYLSUBZHTIW-VWLOTQADSA-N 443.639 5.314 0 50 IKAA COC(=O)c1ccc([C@H]2Oc3c(OC)cccc3[C@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 25581525 SPGXZPLSFHAKBE-ZJSXRUAMSA-N 448.906 5.378 0 50 IKAA Cc1cc(C)nc(CCNCc2cn(-c3ccc(F)cc3)nc2-c2ccccc2Cl)n1 67851377 PWUZKGWKHLAHMP-UHFFFAOYSA-N 435.934 5.071 0 50 IKAA Cc1cc(=O)c(C2=Nc3cc(C(F)(F)F)ccc3S[C@@H](c3ccc(O)cc3)C2)c(O)o1 199644478 SXQZYQDVYVXLOP-LJQANCHMSA-N 447.434 5.736 0 50 IKAA CCCCN(CCCC)C(=O)Nc1cccc(NC(=O)N(CCCC)CCCC)c1C 201378209 QWVZCDYPULFREY-UHFFFAOYSA-N 432.653 6.863 0 50 IKAA CC(Cc1ccccc1)(C1=N[C@@H](Cc2ccccc2)CO1)C1=N[C@@H](Cc2ccccc2)CO1 1857775542 BKDFXLZJORKSHN-UIOOFZCWSA-N 438.571 5.315 0 50 IKAA O=C(Nc1ccc(Br)cc1)N1CCCC[C@H]1c1cccc(C(F)(F)F)c1 1875305409 CTQSDSNZOFIJGW-KRWDZBQOSA-N 427.264 6.227 0 50 IKAA C[C@H]1Cc2cc(-c3ccc(CNC(=O)c4ccc(O)c(-c5ccccc5)c4)cc3)ccc2O1 2325853068 CCGVSDXMYLJBEN-IBGZPJMESA-N 435.523 5.980 0 50 IKAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4ccccc4SC)c3n2)cc1 649094 CHGYTOHPHCORNC-UHFFFAOYSA-N 440.475 5.317 0 50 IKAA Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)Nc1cccc2ccccc12 662657 PTFHSTQSFKEYOW-UHFFFAOYSA-N 439.346 6.652 0 50 IKAA O=C(Nc1ccc(-c2nc3ncccc3o2)cc1)c1cc(Br)ccc1Cl 841449 IFQQCJOCEGMVKH-UHFFFAOYSA-N 428.673 5.558 0 50 IKAA O=S(=O)(Nc1ccc(Br)cc1F)c1ccc(Cl)c(C(F)(F)F)c1 1132748 NMNXCTRQWSKPRP-UHFFFAOYSA-N 432.620 5.061 0 50 IKAA Cc1cc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)ccc1Br 2312282 WTBAJSWKTVAVQV-UHFFFAOYSA-N 440.124 6.280 0 50 IKAA Cc1c(C)c(C)c(CS(=O)(=O)CCC(=O)c2ccc(-c3ccccc3)cc2)c(C)c1C 2541821 WLZDTLSEIQRLBT-UHFFFAOYSA-N 434.601 6.084 0 50 IKAA CC1=C(C)C[C@@H](C(=O)Nc2nc(-c3ccc(CC(C)C)cc3)c(C)s2)[C@@H](C(=O)O)C1 2738074 YPVHDBPVFOTUSO-UXHICEINSA-N 426.582 5.703 0 50 IKAA CCC(C)(C)[C@H]1CCc2c(sc3ncn4nc(-c5nn(C)c(C)c5Cl)nc4c23)C1 2799675 VOSBVBSRDAKWCS-LBPRGKRZSA-N 428.993 5.242 0 50 IKAA CSc1nnc2c(n1)O[C@@H](c1cccc(OCc3ccccc3)c1)Nc1ccccc1-2 2878631 ATPLGKQMZNRUMR-QFIPXVFZSA-N 428.517 5.343 0 50 IKAA COc1cc(C)ccc1OCCCCOc1ccc(C)cc1I 2985444 SBZPYVMOOKSZDA-UHFFFAOYSA-N 426.294 5.155 0 50 IKAA Cc1c(C(=O)N(C)C23CC4CC(CC(C4)C2)C3)c(-c2ccccc2)nn1-c1ccccc1 4007345 OWABYRKORBARCS-UHFFFAOYSA-N 425.576 5.889 0 50 IKAA CC(C)(C)c1ccc(C(O)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1 4530475 SSYBALDZBDEWMS-UHFFFAOYSA-N 428.660 7.863 0 50 IKAA Clc1ccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccccc4)=NN32)cc1 8399829 IOTFSPZKZUXBDY-RBBKRZOGSA-N 429.734 6.889 0 50 IKAA Cc1nc2cc(NC(=O)[C@H]3CC34CCN(Cc3c[nH]c5ccccc35)CC4)ccc2s1 11908948 YPMLDMCMDPZVFU-HXUWFJFHSA-N 430.577 5.327 0 50 IKAA O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)C1CCN(Cc2cccc(F)c2F)CC1 11936090 FYVXKDSGQKXIHA-UHFFFAOYSA-N 446.501 5.359 0 50 IKAA CC(C)Oc1cccc(C(=O)[C@@H]2CCCN(Cc3ccc(Oc4ncccn4)cc3)C2)c1 12373485 BHAXNSOHSUVDED-JOCHJYFZSA-N 431.536 5.151 0 50 IKAA COc1ccc([C@H]2CCN(Cc3cccc(OCCO)c3)c3ccccc3S2)cc1C 12470215 YQJVVMDFOQSFAG-RUZDIDTESA-N 435.589 5.618 0 50 IKAA CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](NC(=O)/C=C/c1ccco1)C(=O)O 15721618 YEWYGZOGAGEKLT-UXIWRMOGSA-N 445.625 6.015 0 50 IKAA COc1ccccc1-c1cc(C(F)F)c2c(=O)[nH]c(=S)n(-c3cccc(C)c3)c2n1 20604771 IYCHLBXAECYMJI-UHFFFAOYSA-N 425.460 5.365 0 50 IKAA C1=C(c2ccc3c(c2)CN(Cc2cccn2-c2ncccn2)CCO3)CCc2ccccc21 64002288 WSLIFCLWHREFDL-UHFFFAOYSA-N 434.543 5.149 0 50 IKAA C[C@@]1(S(=O)(=O)c2ccccc2)C2c3ccccc3C(c3ccccc32)[C@@H]1[Si](C)(C)C 169828899 PQGKFUFTDXUXFK-WNZNVHFWSA-N 432.661 6.218 0 50 IKAA CC(C)[C@H]1C[C@@]2(c3ccc(Cl)cc3)O[C@H]3[C@H]1[C@](c1ccc(Cl)cc1)(OC3(C)C)O2 252430919 SUSZLTGGPRLULV-SUKBPVAZSA-N 433.375 6.516 0 50 IKAA COc1cccc([C@@]2(C)CCN(C(=O)c3cc4c(C)nn(-c5ccccc5C)c4s3)C2)c1 1776002895 LAHGEOITMRQPID-SANMLTNESA-N 445.588 5.516 0 50 IKAA O=C(Nc1ccc(F)c(Cl)c1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1cccs1)N2 674646 IEYCDARLMVPTPC-DOMZBBRYSA-N 444.841 5.650 0 50 IKAA O=C(Nc1ccc(Cl)c(Cl)c1)OC(COc1ccccc1)COc1ccccc1 827786 YFUCIESFSPPNHX-UHFFFAOYSA-N 432.303 6.069 0 50 IKAA Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3cc(C(=O)O)ccc3C)o2)cc1Cl 1156330 WNTQNZMFRZHFET-UHFFFAOYSA-N 428.897 5.042 0 50 IKAA CC(C)c1ccc(S(=O)(=O)Nc2cc3c4c(oc3c3ccccc23)CCCC4=O)cc1 1166425 CGJPGJRGYDNHLK-UHFFFAOYSA-N 433.529 6.029 0 50 IKAA CC(C)c1ccc2oc(-c3ccc(NC(=O)c4ccc(Br)o4)cc3)nc2c1 1167358 SOXSWRGWOXYFKD-UHFFFAOYSA-N 425.282 6.226 0 50 IKAA Cc1ccc(NC(=O)c2ccc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)cc1C 1168181 XEXCNKLFJAPKOX-UHFFFAOYSA-N 436.577 5.139 0 50 IKAA CCn1cc([C@H](C)NC(=O)c2c(C)c(-c3cccc(Cl)c3)nc3ccccc23)c(C)n1 2755154 DVFQRNNQEMPJSL-INIZCTEOSA-N 432.955 5.879 0 50 IKAA CCc1nn(-c2ccccc2)c2nc(-c3cccc(OC)c3)c3cc(OC)c(OC)cc3c12 2873451 RGDIUFCZXXEIQD-UHFFFAOYSA-N 439.515 5.829 0 50 IKAA Cc1cc2nc(-c3ccc(NC(=S)NC(=O)c4cccc(Cl)c4)cc3)oc2cc1C 2982649 CXYCPBXGDIETFE-UHFFFAOYSA-N 435.936 5.892 0 50 IKAA O=C(c1cccc(-c2ccc(F)cc2)c1)N1CCC(c2ccnc(-c3ccccc3)n2)CC1 11910731 WGHTUCRRSNWXGH-UHFFFAOYSA-N 437.518 5.970 0 50 IKAA O=C1CC[C@](CCC(=O)N2CCC[C@H]2c2ccc(F)cc2)(Cc2ccc3ccccc3c2)N1 12212948 VAQSVFWGSGAFLK-LSYYVWMOSA-N 444.550 5.314 0 50 IKAA Cc1oc(-c2cccs2)nc1CN1CCC[C@@H](CCC(=O)Nc2ccccc2F)C1 12705565 WNHHNSZCDUGQRK-KRWDZBQOSA-N 427.545 5.482 0 50 IKAA Cc1cccc(CSc2nc3sc4c(c3c(=O)n2-c2ccc(Cl)cc2)CCC4)c1 13751040 RTCNUMIZXLNRBE-UHFFFAOYSA-N 439.005 6.190 0 50 IKAA O=C(Nc1cccc(-c2cscn2)c1)C1CCN(Cc2cc3ccccc3s2)CC1 23580779 IKFSYOQKKTWAMG-UHFFFAOYSA-N 433.602 5.876 0 50 IKAA Cc1[nH]c2ccccc2c1C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 44909926 MMPTVKMTZAMBFI-RUZDIDTESA-N 440.499 5.011 0 50 IKAA CCOc1ccc([C@H]2Cn3nc(-c4nc(-c5ccc(OC(C)C)cc5)no4)cc3CO2)cc1 263615822 FIZAARSONRTOEQ-HSZRJFAPSA-N 446.507 5.058 0 50 IKAA O=C(CSc1nnc2sc3ccccc3n12)N1c2ccccc2Sc2ccccc21 792810 KMMQVHNUHUGBHC-UHFFFAOYSA-N 446.582 5.866 0 50 IKAA O=C(CSCc1c(Cl)cccc1Cl)Nc1ccccc1C(=O)NCc1ccco1 1128595 MIEITTYEXHSHLG-UHFFFAOYSA-N 449.359 5.388 0 50 IKAA O=C(NC(=S)Nc1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1)c1ccco1 1205211 XPMZLELZLOUAHK-UHFFFAOYSA-N 432.288 5.521 0 50 IKAA CC(C)(c1ccccc1)c1ccc(OCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1 1768786 INHHDXBRXYQGRE-UHFFFAOYSA-N 448.588 5.069 0 50 IKAA O=C(Nc1nnc(SCc2ccc(Cl)cc2Cl)s1)Nc1ccccc1F 2346977 SXFQEGYJZWJRSX-UHFFFAOYSA-N 429.329 5.920 0 50 IKAA CCCCc1ccc(-c2nc(NC(=O)[C@H]3CC(C)=C(C)C[C@H]3C(=O)O)sc2C)cc1 2760327 HHJAHVXXZBDGIR-VQTJNVASSA-N 426.582 5.847 0 50 IKAA COc1ccc(CSc2nnc(-c3ccco3)n2-c2ccccc2)cc1Br 2861598 SHANLZQGEGYUBX-UHFFFAOYSA-N 442.338 5.591 0 50 IKAA O=C(O)Cc1sc(Nc2ccc(Cl)cc2)nc1-c1ccc(Oc2ccccc2)cc1 2998611 XWCYEGIKNVBZRK-UHFFFAOYSA-N 436.920 6.627 0 50 IKAA Cc1ccc(-n2c(SCc3ccc(C(=O)O)cc3)nnc2-c2ccc(Cl)cc2)cc1 6280226 GTKQRVLNHYRVBU-UHFFFAOYSA-N 435.936 5.887 0 50 IKAA CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1cccc(Cl)c1 9497950 FNTWSDRTKOTMIF-UHFFFAOYSA-N 440.878 5.368 0 50 IKAA CCc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2cccs2)cc1 25582062 YLCOTQZXGPXGPW-SIKLNZKXSA-N 439.378 6.315 0 50 IKAA O=C(NC[C@@H]1c2ccccc2CCN1CCOc1cccc2ccccc12)C1=CCCC1 1776003421 OPPASGWBUDVCQG-AREMUKBSSA-N 426.560 5.045 0 50 IKAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CC[C@@H](C4CCCC4)C3)c12 1875318124 NDPYOQYWCMMWSM-QGZVFWFLSA-N 443.469 5.869 0 50 IKAA O=C(c1cc(C2CC2)nc(C(F)(F)F)c1)N1CCC2(CCc3ccccc3C2=O)CC1 1875330550 SIYGLXKNCTVLRJ-UHFFFAOYSA-N 428.454 5.029 0 50 IKAA COc1ccc(-c2nc(-c3ccncc3)nn2-c2cccc(C(F)(F)F)c2)cc1C(C)C 1875349200 PZDCPWPGUPDGDA-UHFFFAOYSA-N 438.453 6.147 0 50 IKAA COc1ccc(-c2cc(C(F)(F)F)c3c(N)c(C(=O)Nc4ccccc4)sc3n2)cc1 689416 RRDLEDIPKQXAJW-UHFFFAOYSA-N 443.450 5.825 0 50 IKAA Cc1cc(O)c(C2=Nc3cc(C(F)(F)F)ccc3S[C@H](c3cccs3)C2)c(=O)o1 756403 KPVOIBPSUAPILN-KRWDZBQOSA-N 437.464 6.092 0 50 IKAA O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)Nc1cccc(Cl)c1 1062395 ZPQWXROVAQCHBJ-UHFFFAOYSA-N 436.320 5.438 0 50 IKAA Cc1ccc(-c2csc(NC(=S)NC(=O)c3ccccc3Br)n2)cc1 1117450 OKJQLKIJQBMLBI-UHFFFAOYSA-N 432.368 5.008 0 50 IKAA CC(C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4ccc5c(c4)OCO5)c3)nc2c1 1117453 KVAKTOLPDRRBOF-UHFFFAOYSA-N 434.879 6.253 0 50 IKAA CSc1nnc2c(n1)O[C@H](c1ccsc1)N(C(=O)c1ccccc1)c1ccccc1-2 1159484 PHPRAFBJVKMTKH-OAQYLSRUSA-N 432.530 5.060 0 50 IKAA Cc1cc(I)ccc1NC(=O)C(c1ccccc1)c1ccccc1 1185434 VPSCZXYWVIXWAG-UHFFFAOYSA-N 427.285 5.370 0 50 IKAA COc1c(C)cc(Br)cc1C(=O)Nc1ccc2oc(-c3cccnc3)nc2c1 2860724 ZASBXOJIXJPOGE-UHFFFAOYSA-N 438.281 5.222 0 50 IKAA COc1ccc([C@H](C)NC(=O)c2cc(-c3ccccn3)nc3ccc(Cl)cc23)cc1OC 6427589 BOTXQIHXQVLTCB-HNNXBMFYSA-N 447.922 5.458 0 50 IKAA COc1ccc(C)cc1Nc1nc2cc(Cl)c(Cl)cc2nc1-n1nc(C)cc1C 8594419 OOAMNEMNPARBEQ-UHFFFAOYSA-N 428.323 5.800 0 50 IKAA COc1ccc(OC)c([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4cccs4)=NN23)c1 12196369 GVAILLQFWRPENC-GCJKJVERSA-N 426.925 5.661 0 50 IKAA Clc1cc(Cl)c2c(c1)[C@@H]1CC(c3ccc4ccccc4c3)=NN1[C@@H](c1ccccc1)O2 33687412 BLUZJURWLHNTCL-AZGAKELHSA-N 445.349 7.389 0 50 IKAA CC(=O)OC1=CCC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@]2(C)[C@@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1 257348338 DOZKIOWESDDEID-XBIOVEKPSA-N 442.728 8.555 0 50 IKAA CN1CCO[C@H]([C@@H](Nc2cccc(Cn3cnc4ccccc43)c2)c2ccc(Cl)cc2)C1 1875268863 SZSCHVWZVZZBIY-UIOOFZCWSA-N 446.982 5.222 0 50 IKAA O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)c1ccc2c(c1)OCO2 1105460 MQPMGPXLGDBGOG-UHFFFAOYSA-N 436.967 5.188 0 50 IKAA CCCCSc1nc2c(c(=O)n1-c1ccc(OC)cc1)C1(CCCC1)Cc1ccccc1-2 2117632 JERKOZZLSQQQJY-UHFFFAOYSA-N 446.616 6.168 0 50 IKAA biogenic CCOc1cc(/C=C2\N=C(c3cccc(F)c3)OC2=O)ccc1OC(=O)c1ccc(C)cc1 2892033 ZHPPBJWFEPMEGY-BKUYFWCQSA-N 445.446 5.097 0 50 IKAA Fc1ccccc1[C@@H]1C2=C(N=C3NC=NN31)c1cc(Cl)ccc1O[C@H]2c1cccs1 2917897 FRNCNCJPTPYWKG-RTWAWAEBSA-N 436.899 5.345 0 50 IKAA C[C@@H](NC(=O)c1ccccc1NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1 6269067 CESWVECTBLSEFQ-GOSISDBHSA-N 430.529 5.132 0 50 IKAA CCCN(C[C@H]1CCCO1)C(=O)c1csc2nc(-c3cccc(C(F)(F)F)c3)cn12 11820084 SFUUJSZUNMRJHY-MRXNPFEDSA-N 437.487 5.113 0 50 IKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(F)cc2)cc1OC 19912483 NQPPCBDIQANLQL-GBXCKJPGSA-N 438.886 5.739 0 50 IKAA Cc1nn(-c2ccc(F)cc2)c2nc(-c3ccc4c(c3)OCCO4)cc(C(F)(F)F)c12 20604989 SCOAXHJIPJEXQU-UHFFFAOYSA-N 429.373 5.325 0 50 IKAA O=C1CCN(C(=O)c2cc(-c3ccco3)nc3onc(-c4ccccc4)c23)[C@@H]2CCCC[C@H]12 20606819 YQQGTEKJMPVPFD-FXAWDEMLSA-N 441.487 5.124 0 50 IKAA Brc1ccc2c(c1)[C@@H]1CC(c3ccc4ccccc4c3)=NN1C1(CCCC1)O2 25576627 IBGHFIKHBLJQFH-QFIPXVFZSA-N 433.349 6.416 0 50 IKAA COc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC(=O)[C@H](C)c1ccc(C[C@@H]2CCCC2=O)cc1 252479447 BFIWXCINVKVDRY-AUBMYDRESA-N 444.575 5.386 0 50 IKAA O=c1c(-c2c(-c3ccc(O)cc3)nc3ccc(C(F)(F)F)cn23)c(O)oc2ccccc12 888089172 MNPHFMWIWLJGCN-UHFFFAOYSA-N 438.361 5.205 0 50 IKAA Cc1ccc(-n2c(SCC(=O)Nc3ccccc3F)nnc2-c2ccccc2)cc1C 1119307 YGGROLVZLMERBC-UHFFFAOYSA-N 432.524 5.421 0 50 IKAA COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2cccc(C(F)(F)F)c2)cc1OC 1141236 PFGXZAMCQHTSNJ-UHFFFAOYSA-N 444.409 5.227 0 50 IKAA COc1ccc(C(=CCl)c2ccc(OC)c(Br)c2)cc1Br 2308877 QKPDIKZRVRZZKH-UHFFFAOYSA-N 432.539 5.857 0 50 IKAA Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)C1c2ccccc2Oc2ccccc21 2764775 PFEYBICTBIVMCI-UHFFFAOYSA-N 427.479 5.564 0 50 IKAA CC(C)CC(=O)Nc1scc(-c2ccccc2)c1C(=O)Nc1ccc(Cl)cc1Cl 2841613 VMFVZEDKJBHSNR-UHFFFAOYSA-N 447.387 6.959 0 50 IKAA Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1ccc(F)cc1)N(c1cccc(Cl)c1)C3=O 2872429 DFZCPZSABVBUOL-QFIPXVFZSA-N 433.866 5.952 0 50 IKAA O[C@@H](c1ccccc1)c1nnc(SCc2c(Cl)cccc2Cl)n1-c1ccccc1 2879031 ZKYSQAPFMLNIAS-FQEVSTJZSA-N 442.371 5.948 0 50 IKAA O=C(C[C@@H](Nc1ccc2ccccc2c1)c1ccncc1)c1ccc(Br)cc1 6457545 INFUOHFIFLJRQU-HSZRJFAPSA-N 431.333 6.424 0 50 IKAA Clc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4cccs4)=NN32)cc1 8439910 VQDJVPLDKUHNOL-FXAWDEMLSA-N 445.769 6.406 0 50 IKAA O=C(N[C@@H](Cc1nc2ccccc2n1Cc1ccccc1)c1ccccc1)c1ccccc1 12616078 HKWPGCNZLPEBFN-SANMLTNESA-N 431.539 5.798 0 50 IKAA CC(=O)c1cc(C(=O)N2CCC[C@@H](C(=O)c3ccc(-c4ccccc4)c(F)c3)C2)cs1 12758702 ZWHARZDDNQWCCM-LJQANCHMSA-N 435.520 5.492 0 50 IKAA Cc1cc(-c2nc3ccccc3s2)ccc1NC(=S)NC(=O)c1ccc(Cl)cc1 12858686 UPILEDGNPXXUBB-UHFFFAOYSA-N 437.977 6.052 0 50 IKAA c1ccc(N2N=C(c3cccnc3)C[C@H]2c2cn(-c3ccccc3)nc2-c2ccncc2)cc1 16319523 UTRZUNYCCDLHFI-MHZLTWQESA-N 442.526 5.685 0 50 IKAA COc1ccc([C@@H]2CC(c3ccccc3)=NN2c2ccc(Cl)c(C(=O)O)c2)cc1OC 16425871 PRSUGVULZSGRQX-NRFANRHFSA-N 436.895 5.411 0 50 IKAA Cc1nn(-c2ccc(F)cc2)c2nc(-c3ccc(Br)cc3)cc(C(F)F)c12 20605336 APVFWQUYXQTEKS-UHFFFAOYSA-N 432.243 6.235 0 50 IKAA O=C(Nc1ccc([C@@H]2CC[C@@H](C(=O)O)C2)cc1)OCC1c2ccccc2-c2ccccc21 1857783160 VQQARSBBPXVDAV-RTBURBONSA-N 427.500 6.016 0 50 IKAA COc1ccccc1[C@@H]1Nc2ccccc2-c2nnc(SCc3ccccc3F)nc2O1 683749 PTFLXCZBFRMDJN-JOCHJYFZSA-N 446.507 5.482 0 50 IKAA COc1ccccc1NC(=O)c1c(NC(=O)Cc2ccccc2)sc2c1CCCCC2 722337 FXIOSKSKFJKKME-UHFFFAOYSA-N 434.561 5.459 0 50 IKAA CC(C)(C)[C@@H]1C[C@@H](C(F)(F)F)n2nc(C(=O)Nc3ccc(Cl)cc3Cl)cc2N1 1009262 XWUIZJGZCOWEFQ-KBPBESRZSA-N 435.277 5.776 0 50 IKAA O=C(NC(=S)Nc1ccc2ccccc2c1)c1cccc2c(Br)cccc12 1839880 JBPOTFKTEJKKTB-UHFFFAOYSA-N 435.346 5.882 0 50 IKAA COC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)C(C)(C)Oc1ccc(Cl)cc1 2108909 YFTRXXPYLHBQLG-UHFFFAOYSA-N 447.915 5.790 0 50 IKAA C[C@@H]1CN=C(N(C(=O)Nc2cccc(Cl)c2)c2ccc(OC(F)(F)F)cc2)S1 2192043 GJQDMLUSGIVMRQ-LLVKDONJSA-N 429.851 5.768 0 50 IKAA O=c1oc2cc(OCc3ccccc3F)cc(OCc3ccccc3F)c2c2c1CCC2 2279725 HCUVFQPYRLPYEW-UHFFFAOYSA-N 434.438 5.718 0 50 IKAA O=C(O[C@H](C(=O)c1ccccc1)c1ccccc1)c1ccccc1I 2749137 DPIIAFWEUPHXIF-FQEVSTJZSA-N 442.252 5.072 0 50 IKAA COc1ccc(OC)c(-c2cc(C(=O)N[C@H](C)c3cc(C)ccc3C)c3ccccc3n2)c1 2770041 PDNDQFLGCNCLKG-LJQANCHMSA-N 440.543 6.027 0 50 IKAA Cc1cc(F)ccc1NC(=O)c1ccn(COc2ccc(Cl)cc2Br)n1 2796292 FAYXPMJFXMFIDM-UHFFFAOYSA-N 438.684 5.035 0 50 IKAA O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1c1ccc(Oc2ccccc2)cc1 2818769 WNUQPIXOKYTGES-PAIGMYNKSA-N 443.502 5.876 0 50 IKAA CCCN(CCC)C(=O)c1c(NC(=O)c2ccccc2Cl)sc2c1CCCCC2 2904506 CITDIWNUSXEOKW-UHFFFAOYSA-N 433.017 6.185 0 50 IKAA O=C(Nc1ccc(-c2nc3cc(Cl)ccc3o2)c(O)c1)c1cc(Cl)ccc1Cl 2949016 LVUTYEKQYRCEPB-UHFFFAOYSA-N 433.678 6.413 0 50 IKAA Cc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C(C)C)ccc4o3)cc2)c1 2980413 SHTHXRJLXZROLX-UHFFFAOYSA-N 429.545 6.053 0 50 IKAA COc1ccc(C2=NN(c3cccc(Br)c3)[C@@H](c3ccc(Cl)cc3)C2)cc1 8427288 SSQBFBMMIKMYRV-JOCHJYFZSA-N 441.756 6.467 0 50 IKAA COc1ccc(NC(=O)CC[C@H]2CCCN(C(=O)CCc3ccccc3Cl)C2)c(C)c1 11873368 VDJRZKIUGKEDSP-LJQANCHMSA-N 442.987 5.247 0 50 IKAA Cc1ccccc1CN1CCC(CN(C[C@H]2CCCO2)C(=O)c2ccc3cc[nH]c3c2)CC1 12199170 JRQUBWVLSBVCQV-AREMUKBSSA-N 445.607 5.010 0 50 IKAA COc1ccc(-c2nn(-c3ccccc3F)cc2CN[C@@H](C)c2nc(C)sc2C)cc1 15064525 XJOMGUYKZYSCRX-HNNXBMFYSA-N 436.556 5.611 0 50 IKAA Brc1ccc2nc(-c3ccc(Br)o3)cc(-c3ccccc3)c2c1 16677357 DAYCQFMLXFKJCL-UHFFFAOYSA-N 429.111 6.687 0 50 IKAA Cc1ccccc1-n1nnnc1[C@@H](c1ccccc1)N(C)Cc1ccc(Cl)c(Cl)c1 16677725 MNMIHUZGSWFPOE-JOCHJYFZSA-N 438.362 5.499 0 50 IKAA CCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)[C@H]1CCCC[C@H]1C(=O)O 17096567 JDUNVQZNHDSVDE-DLBZAZTESA-N 429.538 5.120 0 50 IKAA Fc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2c(F)cccc2Cl)cc1 25782650 JMTIOEPSSCCSQK-SIKLNZKXSA-N 431.269 6.514 0 50 IKAA Fc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@H]3c2ccc(Cl)cc2)cc1 39944194 YJHUQNHKBJRDNA-UNMCSNQZSA-N 447.724 7.028 0 50 IKAA COc1cc(-c2ccc(C(F)(F)F)cn2)cc2c1OCCN(Cc1ccc(C)cc1)C2 55037110 LDJOCPNRTKCIJR-UHFFFAOYSA-N 428.454 5.479 0 50 IKAA O[C@@H]1c2ccccc2[C@]2(O)[C@@H]1[C@H](c1ccccc1)[C@@H](c1ccccc1)[C@]2(O)c1ccccc1 105479867 QWYCALYVYWPWLT-DVQUCECISA-N 434.535 5.006 0 50 IKAA CC1=C2C[C@@H](O)CC[C@]2(C)[C@@H]2CC[C@]3(C)[C@H]4[C@@H](C[C@@H]3[C@H]2C1)O[C@@]1(CC[C@H](C)CO1)[C@@H]4C 257358045 RJQCTQMDJCNDGK-DKFYCUKVSA-N 428.657 6.104 0 50 IKAA C[C@H](CCc1ccc(O)cc1)N[C@H](C)C12C[C@H]3C[C@@H](CC(c4ccc(Cl)cc4)(C3)C1)C2 821820813 UZLRNWOPZLQSDK-DUQGVZBYSA-N 438.055 6.883 0 50 IKAA CO[C@@H]1CC[C@]2(C)C(=CC[C@@H]3[C@H]2CC[C@]2(C)[C@@H]3CC[C@@]23CN(C)C2(CCN(C)CC2)O3)C1 1772492804 YKZPJVAZIXEHHB-KSKUNFRDSA-N 442.688 5.087 0 50 IKAA CC(C)CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2C[C@H]2C(=O)NCC(C)C)cc1 1775977302 XXKXSJVCDZKTQZ-LOSJGSFVSA-N 445.607 5.840 0 50 IKAA COc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2ccc(C)cc2)cc1Cl 1857799708 VGICCUYAAQYSRA-UHFFFAOYSA-N 431.923 5.440 0 50 IKAA O=C(Nc1ccc(-n2cncn2)cc1)Nc1ccccc1Oc1ncc(Cl)cc1Cl 1875272725 DZCZWWRGLLQQNN-UHFFFAOYSA-N 441.278 5.405 0 50 IKAA CC(C)(C)CCC(=O)N1CCCC[C@@H]1[C@@H]1CCCN1c1nnc(-c2ccccc2)s1 1875337241 URBDZZUDIQSNPD-UXHICEINSA-N 426.630 5.381 0 50 IKAA O=C(Nc1ccc(Br)cc1)[C@@H]1CC=CC[C@H]1C(=O)Nc1ccccc1Cl 1050165 MCICCZJFQPMTAQ-HZPDHXFCSA-N 433.733 5.262 0 50 IKAA Cc1ccccc1OCC(=O)NC(=S)Nc1ccccc1-c1nc2ccccc2s1 1067898 OYCBGXHKCKELQU-UHFFFAOYSA-N 433.558 5.164 0 50 IKAA COc1ccc(-c2nc3ccccc3o2)cc1NC(=O)COc1ccc(C(C)(C)C)cc1 1413850 XJNOBMGRFPDNNX-UHFFFAOYSA-N 430.504 5.818 0 50 IKAA aggregator Cc1ccccc1NC(=O)CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1 1435475 BVYWAWWDTWWJBD-UHFFFAOYSA-N 449.359 5.136 0 50 IKAA CCOC(=O)c1c(NC(=O)c2ccccc2Cl)sc(C(C)=O)c1-c1ccccc1 2075378 RWGSQGNAKPHPCU-UHFFFAOYSA-N 427.909 5.700 0 50 IKAA CCCOc1cccc(C(=O)Nc2scc(-c3ccccc3Cl)c2C(=O)OC)c1 2088421 VHJFLQULXCXQHG-UHFFFAOYSA-N 429.925 5.896 0 50 IKAA Cc1ccc(-c2cc(C(=O)NC3CCCCC3)c3cc(Br)ccc3n2)cc1C 2105593 OFDYZOPTIZWQJV-UHFFFAOYSA-N 437.381 6.344 0 50 IKAA O=C(Nc1ccn(Cc2cccc(F)c2)n1)c1cccc(COc2ccc3c(c2)CCC3)c1 2729423 NFMDGTAJZDUGRX-UHFFFAOYSA-N 441.506 5.391 0 50 IKAA O=C(Nc1nnc(SC/C=C/c2ccccc2)s1)c1sc2ccccc2c1Cl 3016856 LEWHEHWJPVGNMC-RMKNXTFCSA-N 444.006 6.464 0 50 IKAA CCOc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CN1CCCCC1 8694674 RGALZVGXCOTFBE-UHFFFAOYSA-N 434.652 5.672 0 50 IKAA O=C(CCCCc1ccccc1)N(Cc1cccnc1)C[C@H]1CCCN(C2CCCCC2)C1 11874090 DHDGZIHOJSFZTO-MHZLTWQESA-N 447.667 5.868 0 50 IKAA CCN(CC)C(=O)C1CCN(Cc2cn(-c3ccc(C)cc3)nc2-c2cccc(C)c2)CC1 15079208 WMVCOGCLCSHZFD-UHFFFAOYSA-N 444.623 5.237 0 50 IKAA COc1ccc(-c2csc(N3N=C(c4cccs4)C[C@@H]3c3ccc(C)cc3)n2)cc1 28064561 UKKWIFMXKCDHBR-JOCHJYFZSA-N 431.586 6.544 0 50 IKAA CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@H]2OC(=O)c2ccccc2)C1 118913606 MCVIVMYFDOKJSH-IVZDYNIQSA-N 438.608 6.186 0 50 IKAA CCC(=O)N1N=C(c2ccsc2)C[C@@H]1c1cn(-c2ccccc2)nc1-c1ccsc1 170618430 GCEBMHRKGIXDFV-OAQYLSRUSA-N 432.574 5.750 0 50 IKAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C=C[C@]12C 257358339 SWHWAFFISKDSIL-HDADNIHYSA-N 430.629 5.942 0 50 IKAA Cc1nc(O)cc(-c2ccc(NC(=O)N3C[C@H](c4ccccc4)[C@@H]4CCCC[C@H]43)cc2)n1 485994669 SKCRYVGOFNCEKH-WMTXJRDZSA-N 428.536 5.348 0 50 IKAA O=C(O)[C@@H]1CS[C@@H](Cc2ccccc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 725240937 MORYAHKMXRYBJN-ZEQRLZLVSA-N 445.540 5.006 0 50 IKAA O=C(COc1cccc(C(F)(F)F)c1)Nc1ncc(Cc2ccc(Cl)cc2)s1 848382 SJMNAUYURPUXKY-UHFFFAOYSA-N 426.847 5.424 0 50 IKAA COc1ccc(NC[C@@H](O)Cn2c3ccc(Cl)cc3c3cc(Cl)ccc32)c(OC)c1 862364 FTPKDETUNPEZGI-MRXNPFEDSA-N 445.346 5.592 0 50 IKAA O=C(Nc1ccc(O)c(-c2nc3ccccc3o2)c1)c1ccc(-c2cccc(Cl)c2)o1 1207306 LJJGIULEGRYUDR-UHFFFAOYSA-N 430.847 6.366 0 50 IKAA Cc1c(NC(=O)c2ccc(-c3cccc(Cl)c3)o2)cccc1-c1nc2ncccc2o1 1207651 WETJECPMOCUWBE-UHFFFAOYSA-N 429.863 6.364 0 50 IKAA Cc1ccccc1C(=O)N[C@H](Oc1ccc(Br)cc1)C(Cl)(Cl)Cl 1450864 VBMAQNCPKARRBN-OAHLLOKOSA-N 437.548 5.263 0 50 IKAA CC(=O)Nc1ccc(Nc2nc(-c3sc(NC(=O)c4ccccc4)nc3C)cs2)cc1 1895774 JPMGNKRFEURFHJ-UHFFFAOYSA-N 449.561 5.529 0 50 IKAA CCCCNC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Cl)c(Cl)c1)N2 2088323 GXUCNLACTMFVFU-ZFWWWQNUSA-N 435.277 5.380 0 50 IKAA Cc1ccc(-c2nnc(SCC(=O)c3ccc(Cl)cc3)n2-c2ccc(C)cc2)cc1 2450058 TZJFEERENCSNKG-UHFFFAOYSA-N 433.964 6.180 0 50 IKAA CCOC(=O)c1c(Sc2nnc(Cc3ccccc3)n2-c2ccccc2)cc(C)nc1C 2812279 GWCHZBVCUDADOY-UHFFFAOYSA-N 444.560 5.198 0 50 IKAA Cc1cc(OCc2nnc(NC(=O)Nc3ccc(C(C)(C)C)cc3)s2)ccc1Cl 2828065 IYTAGDVEHVUPHU-UHFFFAOYSA-N 430.961 6.020 0 50 IKAA CC(C)c1ccc(OCC(=O)Nc2nnc(SC/C=C/c3ccccc3)s2)cc1 2871365 ZZTSBFDEPBGJHK-RMKNXTFCSA-N 425.579 5.485 0 50 IKAA COc1cc(/C=C/CN2CCC[C@H](C(=O)Nc3ccc(-c4ccco4)cc3)C2)ccc1O 11701148 WNITYRNEBMGHGR-RHRNASEZSA-N 432.520 5.025 0 50 IKAA O=C(c1csc(-c2ccc(C(F)(F)F)cc2)n1)N1CC[C@@]2(CCCN(CC3CC3)C2)C1 12718443 QLDCGJUGBRODIJ-JOCHJYFZSA-N 449.542 5.167 0 50 IKAA CCCn1c(NC(=O)c2ccc(COc3cccc(C(F)(F)F)c3)o2)nc2ccccc21 13640500 JMYCFOVWTLGIDW-UHFFFAOYSA-N 443.425 5.889 0 50 IKAA Cc1ccc(C(C)C)c(OCc2ccc(-c3nnc(S)n3-c3ccc(C)c(C)c3)o2)c1 17098587 HEOWZNMTUWQPFH-UHFFFAOYSA-N 433.577 6.444 0 50 IKAA COC(=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 43759887 WHMGDIMLSAAHJQ-JHHXMQESSA-N 444.700 8.179 0 50 IKAA CCn1c(CN(Cc2cccnc2)CC2CCN(C3CCCC3)CC2)nc2ccccc21 67786712 SBMNFIOJLLMDJM-UHFFFAOYSA-N 431.628 5.108 0 50 IKAA I/C(=C(/I)c1ccccc1)c1ccccc1 71787255 PJELGXYUPVLGPV-BUHFOSPRSA-N 432.042 5.382 0 50 IKAA COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]1CC[C@]13C=C(C(C)C)[C@@H](C[C@@H]21)[C@H]1C(=O)CCC(=O)[C@H]13 229995910 DCGMIQMNIOQACA-OZMREXGVSA-N 426.597 5.149 0 50 IKAA biogenic CC(C)(C)OC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(CN2CCCCC2)s1 2325853503 RLVREFRJWKZIJG-FQEVSTJZSA-N 434.646 5.145 0 50 IKAA O=C(NC[C@H](C(=O)OCc1ccccc1)c1ccccc1)c1cc2sc(Cl)cc2[nH]1 2325860990 BMZVVNTUZNLOAE-KRWDZBQOSA-N 438.936 5.140 0 50 IKAA O=C(CSc1nc2ccc(NC(=O)c3ccc(F)cc3)cc2s1)NC1CCCCC1 624640 BLYQERXXTZBNPU-UHFFFAOYSA-N 443.569 5.229 0 50 IKAA O=C(Nc1ccc(Cc2ccc(NC(=O)OCc3ccco3)cc2)cc1)OCc1ccco1 640654 VHQLRZFQTDYMKO-UHFFFAOYSA-N 446.459 5.961 0 50 IKAA O=C(COc1ccccc1Cl)Nc1ccc(NC(=O)COc2ccccc2Cl)cc1 701848 AIUSDRAMUDXIMV-UHFFFAOYSA-N 445.302 5.028 0 50 IKAA COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3ccc(C)cc3)n2)cc1 890736 CLMSSFFIHQUARF-UHFFFAOYSA-N 433.455 5.210 0 50 IKAA Cc1ccccc1COc1ccc(Br)cc1/C=C1/N=C(c2ccco2)OC1=O 1118810 UFJXOUMEIPJOFH-LDADJPATSA-N 438.277 5.274 0 50 IKAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1csc(C)c1-c1ccccc1 2111400 DUDRACBTKIDBDD-UHFFFAOYSA-N 447.581 6.881 0 50 IKAA CC(C)(C)Cc1ccc(OCCCC(=O)Nc2ccc(Cl)c(N)c2)c(CC(C)(C)C)c1 2495501 DYQIMMPZYSUWKT-UHFFFAOYSA-N 445.047 6.897 0 50 IKAA Cc1nn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc2c1Br 2787126 VEDGWPXJILEJQB-UHFFFAOYSA-N 435.041 5.249 0 50 IKAA COc1ccccc1OCCSc1nc2sc(C)c(C)c2c(=O)n1-c1ccccc1 2837150 WXWAVKRMCNAOBS-UHFFFAOYSA-N 438.574 5.244 0 50 IKAA Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4ccccc4Cl)cc3)sc2c1 2972844 DUOMCROZZZODJP-UHFFFAOYSA-N 437.977 6.052 0 50 IKAA COc1ccccc1N1C(=O)/C(=C/Nc2ccc(Br)cc2)c2ccccc2C1=O 2998841 IZPCQTOQTSPUJN-XMHGGMMESA-N 449.304 5.098 0 50 IKAA S=C(Nc1cccc2ccccc12)N1CCN(C(c2ccccc2)c2ccccc2)CC1 13828542 WIKGLMFMGKTLQC-UHFFFAOYSA-N 437.612 5.944 0 50 IKAA Clc1ccc(-c2cc(-c3ccc(Cl)c(Cl)c3)n(-c3ccccc3)n2)cc1Cl 13960711 SRGLJUBGNTXAQH-UHFFFAOYSA-N 434.153 7.820 0 50 IKAA O=c1oc2ccccc2c(O)c1[C@H]1C[C@H](c2ccc(-c3ccccc3)cc2)Cc2ccccc21 14951518 FVQITOLOYMWVFU-SQHAQQRYSA-N 444.530 7.028 0 50 IKAA biogenic,in-vitro c1ccc2[nH]c(-c3cc(-c4nc5ccccc5[nH]4)cc(-c4nc5ccccc5[nH]4)c3)nc2c1 20533756 GEJNKGHTWHDVTK-UHFFFAOYSA-N 426.483 6.317 0 50 IKAA Cc1noc(C)c1COc1cccc(C(=O)Nc2ccn(Cc3ccccc3Cl)n2)c1 20617585 MBOISXGJVUHCQI-UHFFFAOYSA-N 436.899 5.021 0 50 IKAA Cc1nn(C)c(Oc2cccnc2)c1NC(=O)c1cc(C)n([C@@H](C)c2ccccc2)c1C 727387397 DOHPYKBLCRHYJB-SFHVURJKSA-N 429.524 5.196 0 50 IKAA CC(=O)Nc1sc(NC(=O)[C@H]2C[C@@H]2c2ccc(Cl)cc2)nc1-c1ccc(Cl)cc1 1857799255 TUJDAULRBFUASV-SJORKVTESA-N 446.359 5.818 0 50 IKAA O=C1CCCN1c1ccc(NCc2ccc(Br)cc2Br)cc1F 1875336446 DLTNKBJSLLSZLD-UHFFFAOYSA-N 442.126 5.090 0 50 IKAA C[C@@H](OCC(F)(F)F)c1nc(-c2ccc(Oc3ccccc3)cc2)nn1[C@@H]1CCOC1 1875349095 MLIIFEMEYBYACR-NVXWUHKLSA-N 433.430 5.339 0 50 IKAA CCOC(=O)c1c(NC(=O)c2cc(Br)ccc2Cl)sc2c1CCC2 649606 RNECRVPTBGHJOV-UHFFFAOYSA-N 428.735 5.082 0 50 IKAA C[C@@H]1CCc2c(sc3ncn4c(SCC(=O)c5ccc(Cl)cc5)nnc4c23)C1 985954 XBMMFPJWTZQLNR-LLVKDONJSA-N 428.970 5.092 0 50 IKAA Nc1c(C(=O)Nc2ccc(Oc3ccccc3)cc2)sc2nc3c(cc12)C(=O)CCC3 1094975 BPQDKXDMUULBKD-UHFFFAOYSA-N 429.501 5.442 0 50 IKAA Cc1nc(C)c(NC(=O)Nc2ccc(Cl)cc2)cc1NC(=O)Nc1ccc(Cl)cc1 1130943 HQWMISMKJIUSCV-UHFFFAOYSA-N 444.322 6.293 0 50 IKAA Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1 1421222 KEQZQEINAJSDLJ-UHFFFAOYSA-N 433.017 5.207 0 50 IKAA Cc1ccc2nc(-c3ccc(Cl)cc3)cc(C(=O)O[C@@H](C)C(=O)c3ccccc3)c2c1 2079438 FVPRIMZNGXVKDC-KRWDZBQOSA-N 429.903 6.292 0 50 IKAA O=c1c2ccccc2nc(SCc2ccc(F)cc2)n1-c1ccc(Br)cc1 2366956 XFYOASGPSDQJFG-UHFFFAOYSA-N 441.325 5.580 0 50 IKAA Cc1ccc(-c2cc(C(=O)N3c4cc(C)nn4[C@@H](C(F)(F)F)C[C@H]3C3CC3)no2)cc1 2803123 DEVVYPUJCJRHBP-PKOBYXMFSA-N 430.430 5.087 0 50 IKAA C[C@@H](NC(=O)c1ccn(COc2ccc(C(C)(C)C)cc2)n1)c1ccc(-n2cccc2)cc1 2805330 SEKHKUQLRKUJBI-HXUWFJFHSA-N 442.563 5.499 0 50 IKAA CC(C)c1cc(I)ccc1NC(=O)CSc1ccc(Cl)cc1 2838363 OTVHBSZORZJGOA-UHFFFAOYSA-N 445.753 5.799 0 50 IKAA O=C(CSc1nnc(CCc2ccccc2)n1Cc1ccccc1)c1ccc(Cl)cc1 2862474 PUPGFPZQJUOOHL-UHFFFAOYSA-N 447.991 5.740 0 50 IKAA CCCCc1ccc(NC(=S)Nc2sc3c(c2C(=O)OCC)CCCCCC3)cc1 5946374 DHRYYYWZQISZBM-UHFFFAOYSA-N 444.666 6.735 0 50 IKAA CCOc1cc(C(=O)Nc2nc3cc(Cl)c(C)cc3s2)cc(OCC)c1OCC 10128023 YICGVXBFIAQKFA-UHFFFAOYSA-N 434.945 5.707 0 50 IKAA COc1cc(NC(=O)COc2ccccc2Cl)ccc1-c1cc2ccccc2oc1=O 10128923 GRLAZOATLPKXEC-UHFFFAOYSA-N 435.863 5.140 0 50 IKAA CC(C)n1cc(CN2CCC(C(=O)Nc3ccc(Oc4ccccc4F)cc3)CC2)cn1 12585674 ROIWSBGTSPVISQ-UHFFFAOYSA-N 436.531 5.246 0 50 IKAA Cc1ccccc1[C@H]1CCCN1C(=O)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12 15671008 UXFSWPNIAVMKDM-GOSISDBHSA-N 440.425 5.294 0 50 IKAA O=C(CSc1nc2c(c(=O)[nH]1)C1(CCCC1)Cc1ccccc1-2)c1ccc(Cl)cc1 16945034 SJBYLIVIEAGRIZ-UHFFFAOYSA-N 436.964 5.433 0 50 IKAA Cc1ccccc1[C@@H]1c2[nH]c3ccccc3c2CCN1C(=O)CCc1ccc2c(c1)OCO2 19145933 PXNLXKZXNLSANO-MUUNZHRXSA-N 438.527 5.312 0 50 IKAA CC[C@H](C)n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccc(Cl)c(Cl)c3)nc21 20603582 LSNXOIWKOWDJRB-QMMMGPOBSA-N 430.307 6.336 0 50 IKAA O=C1/C(=C2/C(=O)c3cccc4c(Br)ccc2c34)Sc2c1ccc1ccccc21 32690997 SIUKOSVYIDIYBE-GFMRDNFCSA-N 443.321 6.652 0 50 IKAA CC(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@H]3CC=C4C=C(OC5CCCC5)CC[C@]4(C)[C@@H]3CC[C@@]21C 44125820 NSRLWNNZHGRGJS-WRRPKXNSSA-N 440.624 6.293 0 50 IKAA O=C1Nc2ccc(Cl)cc2/C1=C/c1cc(Br)c(O)c(Br)c1 95559751 MPIHOJMBMIMKAJ-KMKOMSMNSA-N 429.495 5.063 0 50 IKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=C[C@@H](O)[C@H]3[C@H]2CC[C@]2(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]32)C1 257349739 QRSNTERZEKNKIZ-FGGPOKCNSA-N 444.700 6.930 0 50 IKAA O=C(CSc1ncc(C(F)(F)F)cc1Cl)Nc1cc(-c2ccc(Cl)cc2)n[nH]1 261495021 NOPJWLPYUNXZTF-UHFFFAOYSA-N 447.269 5.528 0 50 IKAA O=C(c1cc2ccccc2n1Cc1ccccc1F)N(Cc1ccc(Cl)cc1)C1CC1 1875346702 LXKSLQHXNWLHGS-UHFFFAOYSA-N 432.926 6.287 0 50 IKAA CCCCc1oc2ccccc2c1C(=O)N(C)CCC1CCN(C2CCN(C)CC2)CC1 2325863184 YZJMQHKKWSLMQI-UHFFFAOYSA-N 439.644 5.044 0 50 IKAA COc1ccc(NC(=O)c2c(NC(=O)c3ccccc3Cl)sc3c2CCC3)cc1 1104431 QVLPLOOWQLAISN-UHFFFAOYSA-N 426.925 5.403 0 50 IKAA CCOc1c(Cl)cc(C(=O)Nc2sc(C(C)=O)c(C)c2C(=O)OC)cc1Cl 1134354 AKPJASJZLPYNQP-UHFFFAOYSA-N 430.309 5.004 0 50 IKAA CCc1ccccc1N(CC(=O)Nc1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1 1168113 YVFPODHPCJDHEY-UHFFFAOYSA-N 436.577 5.206 0 50 IKAA Cc1cc(C(F)(F)F)n2nc(-c3nnc(Cc4cccc(Cl)c4)o3)c(Cl)c2n1 2804002 XTLUCBFYXYUJCA-UHFFFAOYSA-N 428.201 5.004 0 50 IKAA CCCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC[C@H]3CC)cc2)cc1 2811849 RKLOGGFAOPOORT-OAQYLSRUSA-N 444.597 5.071 0 50 IKAA O=C(NC(=S)Nc1ccc(Br)cc1F)C(c1ccccc1)c1ccccc1 2881278 XWICGKAFUGLWGW-UHFFFAOYSA-N 443.341 5.233 0 50 IKAA Cc1oc2cc(OCc3ccc(Cl)c(Cl)c3)ccc2c(=O)c1-c1ccc(F)cc1 2976929 GBFRSGCUZKBCPC-UHFFFAOYSA-N 429.274 6.793 0 50 IKAA O=C(Nc1ccc2oc(-c3cccc(I)c3)nc2c1)c1cccs1 2978722 XSMCQRJGMMIIHF-UHFFFAOYSA-N 446.269 5.413 0 50 IKAA Cc1c(CN2CCC(n3nccc3NC(=O)c3ccccc3Cl)CC2)[nH]c2ccccc12 11661391 XOVIQCZDLFMXDJ-UHFFFAOYSA-N 447.970 5.416 0 50 IKAA O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)C1CCN(Cc2ccc(O)cc2)CC1 12473851 HSNRGRJYMJCSCN-UHFFFAOYSA-N 427.504 5.051 0 50 IKAA O=C(c1cc(-c2ccccc2)nc2ccc(Cl)cc12)N1CCC(Cc2ccccc2)CC1 20521958 DWRDGRNZULGGBC-UHFFFAOYSA-N 440.974 6.650 0 50 IKAA CCCCCCOc1cc2c(cc1N(C)c1ncc(C(=O)O)cn1)C(C)(C)CCC2(C)C 27072844 JJUUTJCZMGZJDZ-UHFFFAOYSA-N 439.600 6.251 0 50 IKAA in-vitro CCCOc1cccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)c1 55529262 WPLNTSWCUIWUCS-UHFFFAOYSA-N 429.564 5.050 0 50 IKAA C[Si](C)(C)[Si](C)([Si](C)(C)C)[Si](c1ccccc1)(c1ccccc1)c1ccccc1 169816617 XHPHBDPDYXYADJ-UHFFFAOYSA-N 448.907 5.147 0 50 IKAA O=C(Nc1ccc(-c2ccc(NC(=O)[C@@H]3[C@H]4CCCC[C@H]43)cc2)cc1)[C@@H]1[C@H]2CCCC[C@H]21 245377417 LBIJPBFILQNBGT-OTZCPNHCSA-N 428.576 6.103 0 50 IKAA CC1(C)[C@@H](O)CC[C@@]2(C)[C@@H]3CC[C@H]4[C@]5(C)CC[C@@H](O)C(C)(C)[C@H]5CC[C@]4(C)CC3=CC[C@H]12 1772820066 FMUNNDDBCLRMSL-UEABDWRDSA-N 442.728 7.140 0 50 IKAA COc1ccc(-c2oc3c(O)c4c(cc3c2CC(=O)O)C(=O)CC2(CCCCC2)O4)cc1 1848443503 WXTIKGPTCRMNMN-UHFFFAOYSA-N 436.460 5.109 0 50 IKAA COc1ccccc1-c1c[nH]cc1C(=O)N1CCO[C@H](c2ccc(Cl)c(Cl)c2)C1 1875253615 ARYCAIJDVFAMCC-NRFANRHFSA-N 431.319 5.211 0 50 IKAA Cc1cccc(C)c1NC(=O)[C@@H](c1ccccn1)N(C(=O)c1ccccc1)C1CCCCC1 2325826522 DQDVKULRODDUCF-AREMUKBSSA-N 441.575 5.853 0 50 IKAA CCC(C)(c1ccc(OC(=O)c2ccco2)cc1)c1ccc(OC(=O)c2ccco2)cc1 638690 NISOKQRXHXDYOQ-UHFFFAOYSA-N 430.456 6.027 0 50 IKAA COc1ccc([C@@H]2[C@@H](Oc3ccccc3C)C(=O)N2c2ccc(C)c(Cl)c2)cc1OC 717900 RXLSTMKJZAXMHX-DNQXCXABSA-N 437.923 5.510 0 50 IKAA CCOc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2CC(C)C)cc1 1148083 TXJVKGQGMTYREE-UHFFFAOYSA-N 444.988 5.384 0 50 IKAA COc1cc(OC)cc(C(=O)Nc2ccc(Cl)c(-c3nc4cc(C)c(C)cc4o3)c2)c1 1172625 NQENVVQCUSCROS-UHFFFAOYSA-N 436.895 6.035 0 50 IKAA CCOc1ccc(-n2nc3ccc(NC(=O)c4ccc(Cl)cc4Cl)cc3n2)cc1 1209830 HBKUZCMNLNTBSU-UHFFFAOYSA-N 427.291 5.378 0 50 IKAA Cc1cc(C)c2c(NC(=O)/C=C/c3ccccc3)c(C(=O)NCc3ccco3)sc2n1 1429256 IQSZGEBFXVUHQS-ZHACJKMWSA-N 431.517 5.088 0 50 IKAA CC(=O)c1ccc(NC(=S)Nc2c(C)nn(Cc3cccc4ccccc34)c2C)cc1 2857048 HLSHTDDKCWIBKO-UHFFFAOYSA-N 428.561 5.713 0 50 IKAA CCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccccc2)cc1 2859591 ILVNQBAIIJCBDT-QHCPKHFHSA-N 445.902 5.591 0 50 IKAA O=C(Nc1ccc(Cl)cc1C(F)(F)F)c1cc(-c2ccccc2)nc2ccccc12 2867833 SYXDFJPUTRIJBX-UHFFFAOYSA-N 426.825 6.826 0 50 IKAA CSc1cccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3)c2)c1 2884640 FIVBQEMCRKONAW-UHFFFAOYSA-N 426.563 5.078 0 50 IKAA CCOC(=O)c1cc(C(=O)c2ccc(-c3ccccc3)cc2)n2c1ccc1cc(OC)ccc12 4542220 MUIRUUNEWUHAFP-UHFFFAOYSA-N 449.506 6.176 0 50 IKAA CCOc1ccc(NC(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1 6016485 PFOUSCSMUTUQCK-UHFFFAOYSA-N 429.545 5.873 0 50 IKAA O=C(O)c1ccc(-c2ccc(/C=C3/NC(=O)N(c4cccc(Cl)c4)C3=O)o2)cc1Cl 9460747 GGPOVWMSVQBOIN-LICLKQGHSA-N 443.242 5.049 0 50 IKAA COc1ccc(Cc2noc(CN(C)Cc3ccc(Oc4ccccc4)cc3)n2)cc1OC 15063313 JFMIGADYSYWHKO-UHFFFAOYSA-N 445.519 5.102 0 50 IKAA COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)N(C/C(C)=C/c1ccccc1)CC2 16672192 PIELDJLKGZCLNU-OLNBYHENSA-N 433.979 6.408 0 50 IKAA CN(C)C(=O)/C(=C\c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=O)c1ccccc1 25581177 MFXBFDAIUFKEPM-CPNJWEJPSA-N 429.303 5.113 0 50 IKAA Cc1ccc(N2C(=O)[C@H]3[C@@H](c4cccc5ccccc45)N(c4ccccc4)O[C@H]3C2=O)cc1 229955201 CKHWGQAGHQQPTC-JIMJEQGWSA-N 434.495 5.199 0 50 IKAA Oc1ccc(-c2n[nH]cc2[C@@H]2Nc3ccccc3C(c3ccccc3)(c3ccccc3)O2)cc1 252495784 PAANCYJCMCBQRO-MUUNZHRXSA-N 445.522 6.215 0 50 IKAA O=C(NCc1ccc(OCc2ccccc2F)cc1)c1cc(-c2ccc(F)c(F)c2)on1 1775964829 GNXAJDFKLAIRRT-UHFFFAOYSA-N 438.405 5.268 0 50 IKAA Cc1ccsc1[C@@H]1C[C@H]1c1nc(-c2cccnc2)nn1-c1ccc(Br)cc1 1875348470 RWQZVEXQQZKWRY-QZTJIDSGSA-N 437.366 5.733 0 50 IKAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(C)c(Cl)c3)ccc2C)c(C)c1 1063958 LABUAUHDIYJHBP-UHFFFAOYSA-N 442.968 5.627 0 50 IKAA O=C(Nc1cccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)c1)c1ccccc1 1177745 CAFUHTDWMTXHJZ-UHFFFAOYSA-N 444.343 5.373 0 50 IKAA Cc1cc(C)cc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)c1 1476567 XSJVGVJJQFHSMZ-UHFFFAOYSA-N 449.967 5.330 0 50 IKAA Cc1ccc(C)c(-c2c(C)sc(NC(=O)[C@@H]3C[C@H]3c3ccccc3)c2C(=O)OC(C)C)c1 2103459 FSBDFNIDHLBQJL-FCHUYYIVSA-N 447.600 6.648 0 50 IKAA Cc1cccc(NC(=O)c2cc(-c3cccc(C)c3)nc3ccc(Br)cc23)c1 2111049 KUGSOTRDWGAOLN-UHFFFAOYSA-N 431.333 6.533 0 50 IKAA O=C(O)c1ccc(COc2ccc(/C=C3\SC(=O)N(Cc4ccccc4)C3=O)cc2)cc1 2168323 HBIWSQZBIJYGNF-HMAPJEAMSA-N 445.496 5.200 0 50 IKAA O=C(Nc1ccc(C(=O)OCc2cccc(C(=O)c3ccccc3)c2)cc1)c1ccccc1 2868654 AIZLONKBZXLZAP-UHFFFAOYSA-N 435.479 5.527 0 50 IKAA O=C(NC(=S)Nc1ccc2oc(-c3cccc(F)c3)nc2c1)c1cccc(Cl)c1 2978631 ORMXCSPHJJDGEN-UHFFFAOYSA-N 425.872 5.414 0 50 IKAA COc1ccc(-c2nc(NC(=O)c3cccc(Br)c3)sc2C)cc1OC 2981836 ULGOFSHYTPEXQZ-UHFFFAOYSA-N 433.327 5.151 0 50 IKAA CC(C)n1cc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2cnn(-c3ccccc3)c2)cn1 12314716 XYUKLSIWEKGFKM-HHHXNRCGSA-N 436.563 5.279 0 50 IKAA CO[C@H](C(=O)Nc1ccnn1C1CCN(Cc2ccc(C(C)C)cc2)CC1)c1ccccc1 12457739 NKYQUQZPFSDXLH-SANMLTNESA-N 446.595 5.170 0 50 IKAA CC1(C)C[C@H](CN2CCC(CCC(=O)N3CCC(Cc4ccccc4)CC3)CC2)CCO1 14976856 ARHCIHUSZVDDPX-AREMUKBSSA-N 440.672 5.165 0 50 IKAA O=C(N1CCC(n2c([C@@H]3CCCO3)nc3ccccc32)CC1)C1(c2ccc(Cl)cc2)CC1 14986556 BKFYGDBGLKRVIK-QHCPKHFHSA-N 449.982 5.437 0 50 IKAA O=C(COC(=O)c1cc(-c2ccncc2)nc2ccccc12)Nc1ccc2ccccc2c1 137846062 SQNQAYFSIBSNEU-UHFFFAOYSA-N 433.467 5.246 0 50 IKAA Cn1c(-c2ccc(-c3ccccc3)cc2)cn(CC(=O)c2cccc(Br)c2)c1=N 334157579 OGFCHXUERLIJLC-UHFFFAOYSA-N 446.348 5.285 0 50 IKAA Cc1nc(NC(=O)c2ccc(-c3ccccc3OC(F)(F)F)o2)sc1-c1ccccc1 1875391443 UTKKZHIFZLIRGG-UHFFFAOYSA-N 444.434 6.529 0 50 IKAA O=C(N[C@H](SCc1ccccc1)C(=O)c1ccc(F)cc1)c1cccc2ccccc12 2050025138 VNIZMOZFQWJKFD-AREMUKBSSA-N 429.516 5.851 0 50 IKAA O=C(CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCCC3)c1ccccc1 2240023 LCOXBOJFNYBBNF-UHFFFAOYSA-N 446.597 5.360 0 50 IKAA COc1ccc(-n2c(SCC(=O)c3ccccc3Cl)nc3ccccc3c2=O)cc1 2390683 BGJLWOWWPBVNKM-UHFFFAOYSA-N 436.920 5.023 0 50 IKAA Cc1ccccc1Cn1ccc(NC(=S)N(Cc2ccccc2)Cc2ccccc2)n1 2732973 LFDGFHKWOJTARU-UHFFFAOYSA-N 426.589 5.639 0 50 IKAA CC1=C(C)C[C@@H](C(=O)Nc2nc(-c3ccc(CC(C)C)cc3)c(C)s2)[C@H](C(=O)O)C1 2738072 YPVHDBPVFOTUSO-WOJBJXKFSA-N 426.582 5.703 0 50 IKAA O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc2cc(Cl)ccc2oc1=O 2789130 WEIVXLHLFIPEJA-UHFFFAOYSA-N 435.707 5.736 0 50 IKAA O=C(Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1)c1ccccc1Br 2857411 FAWKOQDBLCUNCR-UHFFFAOYSA-N 443.753 6.632 0 50 IKAA C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1sc2c(c1C(N)=O)CC[C@@H](C(C)(C)C)C2 2984861 VPUZLNMNCRQKJC-CHWSQXEVSA-N 434.989 5.057 0 50 IKAA CC1(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc1[nH]2 5191448 XZCHDFOYWDLFEY-UHFFFAOYSA-N 428.624 6.616 0 50 IKAA in-vitro Clc1ccc(COc2ccc(Br)cc2-c2nc3ccccc3[nH]2)cc1Cl 5296577 ZOYNPLVVXAAWFR-UHFFFAOYSA-N 448.147 6.878 0 50 IKAA Cc1cc(C)c2c(N)c(C(=O)Nc3ccc(Cl)cc3C(=O)c3ccccc3)sc2n1 9246913 XXQYBNZOUKZURM-UHFFFAOYSA-N 435.936 5.632 0 50 IKAA O=C(CSc1nc2ccccc2[nH]1)Nc1nc(-c2ccccc2)c(-c2ccccc2)o1 9302025 XAXDTFNVBZJCLK-UHFFFAOYSA-N 426.501 5.616 0 50 IKAA CC(C)[C@@H]1O[C@@H](c2cccc(NC(=O)C(c3ccccc3)c3ccccc3)c2)OCC1(C)C 12401259 XFTCCBHTEDMMLI-XCZPVHLTSA-N 443.587 6.553 0 50 IKAA COc1ccc(CN2CCN3CCC[C@@H]3[C@@H]2C2CCCCC2)cc1OCc1ccccc1 43164415 MLYBYDDAGOKMAX-NAKRPHOHSA-N 434.624 5.503 0 50 IKAA CCOC(=O)c1cnc2ccc(Br)cc2c1N1C[C@@]2(C)C[C@H]1CC(C)(C)C2 238900559 JOYMLOCALWUPDJ-QRQCRPRQSA-N 431.374 5.579 0 50 IKAA CC(=O)O[C@@H]1CC[C@]2(C)C(=CC=C3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C)C1 257349309 NGEVNHYPVVOXPB-KWXYIBAKSA-N 438.696 7.902 0 50 IKAA Cc1cc(NC(=O)[C@@H](C)Oc2ccc3c(c2)CCC3)n(-c2cccc(C(F)(F)F)c2)n1 2325842881 LXXRFTUAKKFNSI-OAHLLOKOSA-N 429.442 5.094 0 50 IKAA Brc1cccc(-c2ccc(CNc3cc(Br)c4cn[nH]c4c3)o2)c1 2325878454 QCBWSURNKBOSHQ-UHFFFAOYSA-N 447.130 5.960 0 50 IKAA CCOc1cc([C@@H]2CC(=O)Nc3c2ccc2ccccc32)ccc1OC(=O)C1CCCCC1 861060 SYDGPOBYZXAQQY-QHCPKHFHSA-N 443.543 6.198 0 50 IKAA COc1cc(-c2nnc(SCc3cc(Cl)cc(Cl)c3)o2)cc(OC)c1OC 1152397 BDHFWKNXIOZANV-UHFFFAOYSA-N 427.309 5.362 0 50 IKAA O=C(c1ccc2c(=O)n(CCC3=CCCCC3)c(=S)[nH]c2c1)N1CCc2ccccc2C1 1165523 YEQKYDYVXAAMDJ-UHFFFAOYSA-N 445.588 5.148 0 50 IKAA COc1ccc(OCc2nc3ccccc3n2CC(=O)N(c2ccccc2)C(C)C)cc1 1181052 MLIRJLRMRDTIOY-UHFFFAOYSA-N 429.520 5.066 0 50 IKAA Cc1ccc(-n2c(SCc3ccc(C(C)(C)C)cc3)nnc2-c2ccc(Cl)cc2)cc1 2262842 NBSIHMBCBHLACZ-UHFFFAOYSA-N 448.035 7.486 0 50 IKAA Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)c1ccc(Br)o1 2763496 NQPKMISLFSAPTQ-UHFFFAOYSA-N 443.128 5.463 0 50 IKAA Cc1sc(N(C(=O)Cc2ccccc2)c2ccccc2F)nc1-c1ccc(Cl)cc1 2839780 AGDWUAJSCOTTJU-UHFFFAOYSA-N 436.939 6.818 0 50 IKAA O=C(OCc1ccc2c(=O)c(Oc3ccccc3F)coc2c1)N1CCc2ccccc21 3105491 LBRQIAFVFASUJG-UHFFFAOYSA-N 431.419 5.424 0 50 IKAA CCOC(=O)c1[nH]c2c(c1CCC1CCCCC1)C(=O)C[C@H](c1ccc(Cl)cc1)C2 4911852 ULQGFOGTVVEILA-GOSISDBHSA-N 427.972 6.270 0 50 IKAA COc1cc(NC(=S)Nc2ccc(Br)cc2Cl)c(OC)cc1Cl 8682759 IDQGBIVWYOAXPE-UHFFFAOYSA-N 436.158 5.582 0 50 IKAA Nc1c(C(=O)Nc2ccccc2F)sc2nc(-c3ccccc3)cc(C(F)(F)F)c12 10013028 MJWYGJBBNLBAJA-UHFFFAOYSA-N 431.414 5.956 0 50 IKAA c1ccc(-c2n[nH]cc2CN(Cc2cccnc2)C[C@H]2CCCN(C3CCCCC3)C2)cc1 11664612 CFNUTPLAOWDDDF-XMMPIXPASA-N 443.639 5.519 0 50 IKAA O=C(c1ccccc1C(F)(F)F)N(Cc1cccc(OCCN2CCCCC2)c1)C1CC1 15067752 BBQFLVXJSAKTMG-UHFFFAOYSA-N 446.513 5.375 0 50 IKAA Cc1cccc2c(C(=O)Nc3ccc(Cc4ccncc4)cc3)cc(-c3cccnc3)nc12 17096980 VWRJTMRZUGGMRT-UHFFFAOYSA-N 430.511 5.843 0 50 IKAA COC(=O)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@@]4(C)C3=CC(=O)[C@@]12C 19879540 XRLBQELEYBVDHJ-CMKNUSOXSA-N 444.612 5.265 0 50 IKAA Clc1ccccc1[C@H]1Oc2ccccc2[C@H]2CC(c3ccc(Br)cc3)=NN21 19924587 QXXFLKRMBGUMJP-IFMALSPDSA-N 439.740 6.345 0 50 IKAA CC1(C)CN(C(=O)Nc2cncc3ccccc23)Cc2cc(Br)ccc2O1 1875389446 OOXCPBBJWKFLGJ-UHFFFAOYSA-N 426.314 5.202 0 50 IKAA O=C(c1cc(-c2ccccc2C(F)(F)F)[nH]n1)N1CCC(Oc2ccc(Cl)cc2)CC1 2325822784 OZFCGYYASRSAIJ-UHFFFAOYSA-N 449.860 5.433 0 50 IKAA COc1ccc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)cc1 909655 CGGDLWVOLVYHCD-UHFFFAOYSA-N 436.920 5.023 0 50 IKAA O=C(Nc1ccccc1O)c1ccc(Oc2cccc(C(=O)Nc3ccccc3O)c2)cc1 1010611 ARMUMDQSBHKWPS-UHFFFAOYSA-N 440.455 5.395 0 50 IKAA Cc1ccc(Cl)cc1N1C(=O)c2ccc(Oc3ccc(Br)cc3)cc2C1=O 1122315 KHVIFJYYUVKQDB-UHFFFAOYSA-N 442.696 6.004 0 50 IKAA Cc1cccc(C)c1OCc1nnc(SCC(=O)Nc2cc(Cl)ccc2Cl)o1 1129310 KNGYQTSDDYPXLV-UHFFFAOYSA-N 438.336 5.303 0 50 IKAA Cc1ccc2oc(-c3ccc(NC(=O)c4ccc(-c5ccc(Cl)cc5)o4)cc3O)nc2c1 1206867 GUYRJWUQXCZJQL-UHFFFAOYSA-N 444.874 6.675 0 50 IKAA Cc1cc(C)c2oc(-c3ccc(C)c(NC(=O)c4sc5ccccc5c4Cl)c3)nc2c1 1902499 GGDVABYLIABUAO-UHFFFAOYSA-N 446.959 7.540 0 50 IKAA O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(F)cc3)N2C(=S)N1C1CCCCC1 2132905 BMOWXGLDTLRSMW-GMAHTHKFSA-N 433.552 5.083 0 50 IKAA biogenic O=C(Oc1ccc(Cl)cc1)c1cc(-c2ccc(Br)cc2)nc2ccccc12 2284753 VLIHRKXNRHFMPE-UHFFFAOYSA-N 438.708 6.537 0 50 IKAA Cc1cc(=O)oc2cc(NC(=O)c3cnn4c(C(F)F)cc(-c5ccccc5)nc34)ccc12 2792113 GNUAJAXPVAYIKS-UHFFFAOYSA-N 446.413 5.001 0 50 IKAA CCCCOc1ccc(C(=O)N/C(=C/c2ccc(Cl)cc2)C(=O)N2CCCCC2)cc1 2895305 HSTQTEUCISYSSL-PTGBLXJZSA-N 440.971 5.302 0 50 IKAA O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cccc(I)c1 13940223 RKNLALCZLVVMND-UHFFFAOYSA-N 425.575 5.216 0 50 IKAA Cc1cccc(NC(=O)c2c(NC(=O)C[C@@H](C)CC(=O)O)sc3c2CCCCC3)c1 17096076 SGBDSVMMIIJKPH-OAHLLOKOSA-N 428.554 5.017 0 50 IKAA COc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(C)cc4)=NN23)cc1Br 25582674 DRNNPHFLRGTFHV-QPPBQGQZSA-N 449.348 6.008 0 50 IKAA Oc1c(-c2c(-c3ccccc3)cc3ccccc3c2O)c(-c2ccccc2)cc2ccccc12 33802179 NDTDVKKGYBULHF-UHFFFAOYSA-N 438.526 8.405 0 50 IKAA O=C(CSC(=S)N1CCCCC1)N1N=C(c2cccs2)C[C@H]1c1ccc(F)cc1 33814635 MNSCDGRDUHDQRO-SFHVURJKSA-N 447.626 5.069 0 50 IKAA Fc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2cccs2)cc1 36372813 JTIQCFQQNRVMPY-PXNSSMCTSA-N 429.314 5.892 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CCC3=C4CC[C@@H]([C@H](C)CC[C@H](C)C(C)C)[C@]4(C)CC[C@H]32)C1 39942564 LALAQRGFSWBMHR-MRVQLTEPSA-N 442.728 8.350 0 50 IKAA CCOC(=O)[C@]12C(=O)Oc3ccc4ccccc4c3[C@@H]1[C@]2(CC)C(=O)c1ccc(Cl)cc1 100130025 APHPVYRBSBGIFJ-QGDZQMKYSA-N 448.902 5.338 0 50 IKAA Cc1cc(C)c(N(c2ccc(Br)cc2)c2ccc(Br)cc2)c(C)c1 115269808 XZCBYXUKPMELOQ-UHFFFAOYSA-N 445.198 7.607 0 50 IKAA in-vitro COc1cccc(OC)c1Cc1ccccc1CP(C1CCCCC1)C1CCCCC1 230504895 YXMBLOLNVXPXLV-UHFFFAOYSA-N 438.592 7.942 0 50 IKAA CC(=O)O[C@@H]1C[C@@H]2[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H]3C[C@]312 257348540 GTIKQIIGVJEOLB-BXRDMGPFSA-N 428.701 7.649 0 50 IKAA CC1(C)C(=O)[C@@](C)(CC(=O)c2ccc(F)cc2)C(=O)O[C@@H]1c1ccc(Br)cc1 720407 UHZJZPLJWGIJRO-XMSQKQJNSA-N 447.300 5.061 0 50 IKAA CCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCc1cc(OC)c(OC)c(OC)c1 950430 WFHVOUDTPCPUKL-UHFFFAOYSA-N 446.499 5.627 0 50 IKAA biogenic COc1ccc(OCC(=O)Nc2ccc3oc(-c4ccc(Cl)c(Cl)c4)nc3c2)cc1 1170280 UGUKHEUAYHPXSK-UHFFFAOYSA-N 443.286 5.828 0 50 IKAA CCc1ccc(C(=O)COC(=O)c2cc(-c3ccc(C(C)C)cc3)nc3ccccc23)cc1 2079390 ZMMKNUUAYMQHOU-UHFFFAOYSA-N 437.539 6.627 0 50 IKAA C[C@H]1C[C@@H](Nc2ccccc2)c2ccccc2N1C(=O)c1sc2ccccc2c1Cl 2266594 PHAHQWZBQIQTRX-OXJNMPFZSA-N 432.976 7.147 0 50 IKAA O=C(NC(=S)Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(Cl)cc1Cl 2817847 QHUAQTYMJDHRMN-UHFFFAOYSA-N 442.327 5.928 0 50 IKAA COc1ccc(C(=O)Nc2c(Cl)cc(Cl)cc2C(=O)NCCc2ccccc2)cc1 2836889 VZDJAPPHIYBXEI-UHFFFAOYSA-N 443.330 5.227 0 50 IKAA COc1ccc(CC(=O)Nc2ccc(-c3noc(COc4cccc(C)c4C)n3)cc2)cc1 2849367 WLHIIXLOLKDFHX-UHFFFAOYSA-N 443.503 5.122 0 50 IKAA COc1ccc(C(=O)Nc2ccc(C(=O)OCc3ccccc3Br)cc2)cc1 2880752 VWCIIKFIHRAIFE-UHFFFAOYSA-N 440.293 5.067 0 50 IKAA Cc1ccc2nc(-c3cccc(NC(=O)C(C)(c4ccccc4)c4ccccc4)c3)oc2c1 2971620 JEGXFQCHEFXIHA-UHFFFAOYSA-N 432.523 6.748 0 50 IKAA CCCCOc1ccc([C@@H]2C=C(Nc3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)cc1 3668663 QCHPYXPGHNQSIV-VWLOTQADSA-N 434.486 6.228 0 50 IKAA Cc1cccc(C)c1-n1nnnc1C1(Nc2ccc(Br)cc2)CCCCC1 3877797 JJZFUTMHJRAEAG-UHFFFAOYSA-N 426.362 5.313 0 50 IKAA CCCCCOc1ccc(-c2n[nH]c(=O)cc2NCc2ccc(Cl)cc2Cl)cc1 5313957 MVVKFYVZNDLDCW-UHFFFAOYSA-N 432.351 5.925 0 50 IKAA CCc1ccccc1NC(=O)[C@H](CC)Oc1ccccc1-c1nnc(-c2ccccc2)o1 8603113 TYICNWZIHUKHRU-QFIPXVFZSA-N 427.504 5.762 0 50 IKAA COc1cccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4[nH]3)ccc2Cl)c1 10059509 SDWASBTYIVOTNQ-UHFFFAOYSA-N 436.924 5.019 0 50 IKAA COc1ccc([C@@H]2CCN(Cc3cccc(OCCO)c3)c3ccccc3S2)cc1C 12470210 YQJVVMDFOQSFAG-VWLOTQADSA-N 435.589 5.618 0 50 IKAA COc1cc(-c2cnc3ccccc3c2)cc2c1OCCN(C(=O)Cc1ccc(F)cc1)C2 14979200 HAGMNCXPAVBPEA-UHFFFAOYSA-N 442.490 5.013 0 50 IKAA COc1ccccc1OC1CCN(Cc2nc(-c3cccc4ccccc34)oc2C)CC1 15073240 GLEBJNVTAZHAQN-UHFFFAOYSA-N 428.532 5.855 0 50 IKAA C[C@H]1CCc2cc(F)ccc2N1C(=O)CCCCC(=O)N1c2ccc(F)cc2CC[C@H]1C 17130566 VHHPKERAKAMXEA-HDICACEKSA-N 440.534 5.561 0 50 IKAA Fc1cccc(F)c1-c1cn[nH]c1[C@@H]1CCCN(Cc2cc3c(cc2Cl)OCO3)C1 20210170 GRZJBKIQVYSHKH-CYBMUJFWSA-N 431.870 5.117 0 50 IKAA Cc1ccccc1-c1ncc(CN2CCc3c([nH]c4ccccc34)[C@@H]2c2cccc(O)c2)cn1 23338467 FNYAVEOWBSKJFG-NDEPHWFRSA-N 446.554 5.787 0 50 IKAA O=C(c1ccccc1)c1cc(C(=O)c2cccc(C(F)(F)F)c2)n2cnc3ccccc3c12 25584476 NOHQBNURZITZTH-UHFFFAOYSA-N 444.412 5.968 0 50 IKAA COc1ccc(Cl)cc1-c1cc2c(c(OC)c1)OCCN(Cc1ccc(F)c(F)c1)C2 55166812 WEORAZBXDQVOJG-UHFFFAOYSA-N 445.893 5.697 0 50 IKAA O=C(Cc1ccccc1CCc1ccccc1)NCc1ccccc1CCc1ccccc1 71769507 DPJSCYICCHBDNI-UHFFFAOYSA-N 433.595 6.116 0 50 IKAA CCCCn1c(=O)c(C(=O)Nc2nc3ccc(Cl)cc3s2)c(O)c2ccccc21 100658481 RAWZQAJAGNFDSN-UHFFFAOYSA-N 427.913 5.023 0 50 IKAA O=C(c1ccccc1Cl)N1N=C(c2ccco2)C[C@@H]1c1cccc(Br)c1 225516549 HGZQFDFGKCMTFE-GOSISDBHSA-N 429.701 5.687 0 50 IKAA CC(C)c1cc(C2CCCC2)nc(N2CC[C@@H](C)[C@@H](NC(=O)C(C)(C)CC(C)(C)C)C2)n1 1875336484 GHXOEUWVEOULTE-XXBNENTESA-N 442.692 6.051 0 50 IKAA COc1ccc(N2C(=O)c3ccccc3C2=O)cc1NC(=O)c1ccc(Cl)cc1Cl 828647 WGQGNFMKGFKKNN-UHFFFAOYSA-N 441.270 5.055 0 50 IKAA COc1ccc(-n2nc3ccc(NC(=O)c4ccc(C)cc4Cl)cc3n2)cc1Cl 1166295 CINQDEPVFOCYMN-UHFFFAOYSA-N 427.291 5.297 0 50 IKAA COc1ccc(-c2cc(=O)oc3cc(OCC(=O)c4ccc5ccccc5c4)ccc23)cc1 2363625 GRDOBSPJSOXLDC-UHFFFAOYSA-N 436.463 5.884 0 50 IKAA biogenic O=C(NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1)c1ccccc1Cl 2950757 QWRNSZPGPMVMEE-UHFFFAOYSA-N 442.327 5.928 0 50 IKAA Cc1cc[n+](CCCCCCCCCC[n+]2ccc(C)c3ccccc32)c2ccccc12 3122984 IRBYZNYPPLXOPE-UHFFFAOYSA-N 426.648 7.006 0 50 IKAA COc1ccccc1CNC(=O)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 4702181 KQSFXDNGHZVKEB-UHFFFAOYSA-N 428.576 5.080 0 50 IKAA Cc1ccc(CSc2nnc(-c3ccc(NC(=O)CCc4ccccc4)cc3)n2C)cc1 8445038 MPEJSXFHDIRESF-UHFFFAOYSA-N 442.588 5.654 0 50 IKAA CC1(C)C[C@@H]([C@H](CCN(Cc2ccccc2)C(=O)c2ccco2)c2ccc(F)cc2)CCO1 9334964 ZPUAFDXIOKZSHO-UKILVPOCSA-N 449.566 6.440 0 50 IKAA O=C(c1cccs1)[C@@H]1CCCN(Cc2nc(C(c3ccccc3)c3ccccc3)no2)C1 12197448 VVFCHQURZFOWPP-OAQYLSRUSA-N 443.572 5.406 0 50 IKAA COc1ccc(-c2nc(Nc3ccc(Cl)c(Cl)c3)sc2CC(=O)O)cc1OC 22239135 FIGFPRLXMNBKLQ-UHFFFAOYSA-N 439.320 5.505 0 50 IKAA CN(/N=C/c1cccnc1)c1cc(-c2ccccc2)nc(-c2ccc(Br)cc2)n1 22591026 IDDFFAOGSPUOLE-WGOQTCKBSA-N 444.336 5.438 0 50 IKAA Brc1ccc2c(c1)[C@@H]1CC(c3ccccc3)=NN1[C@@H](c1ccc3c(c1)OCO3)O2 36372525 HFPTUUXSQVVIBT-WMZHIEFXSA-N 449.304 5.420 0 50 IKAA Cc1ccc(-c2cc(C(=O)N3CCC[C@H](CN4CCC(C)CC4)C3)c3c(C)noc3n2)cc1 303113403 KUBLQUDHUTWZMV-OAQYLSRUSA-N 446.595 5.091 0 50 IKAA CC(C)(C)OC(=O)[C@@H]1C[C@H](NC(=O)c2cc(Oc3ccccc3)ccc2O)c2ccccc21 1875343079 PGZTWKAOJPKZPW-GGAORHGYSA-N 445.515 5.485 0 50 IKAA CC(C)OC(=O)[C@@H](C)Oc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1 942772 LSTQBOWVZCLFFL-CYBMUJFWSA-N 447.281 5.067 0 50 IKAA C[C@@H]1CCc2c(sc(NC(=O)c3cccs3)c2C(=O)Nc2ccc(Cl)cc2)C1 1057529 FHHNUJCHIJZUCB-GFCCVEGCSA-N 430.982 6.092 0 50 IKAA Cc1cc(Br)ccc1OCC(=O)Nc1ccc(OCc2ccccc2)cc1 1159622 IINOBWIJCHARAR-UHFFFAOYSA-N 426.310 5.354 0 50 IKAA Cc1ccc(CSc2nnc3c(n2)O[C@@H](c2cc(C)ccc2C)Nc2ccccc2-3)cc1 2094803 BJKMESRJLQLHIT-DEOSSOPVSA-N 440.572 6.259 0 50 IKAA CC[C@H](NC(=O)c1cc(-c2ccc(C)c(C)c2)nc2ccccc12)c1ccc(C(C)C)cc1 2105110 RZYKEYVOMXMLKU-MHZLTWQESA-N 436.599 7.523 0 50 IKAA Cc1ccc(C)c(NC(=O)c2cc(-c3cccc(Br)c3)nc3ccccc23)c1 2736589 QTYJIQDCOAIBRM-UHFFFAOYSA-N 431.333 6.533 0 50 IKAA CSc1ccc(CCNC(=O)CCc2c(C)nc3cc(-c4ccccc4)nn3c2C)cc1 8598360 QPPJSWVKCDEMSM-UHFFFAOYSA-N 444.604 5.027 0 50 IKAA Cc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2ccc(Cl)cc2)cc1 8913969 QFANSAHOUVUNCO-DNQXCXABSA-N 426.907 5.453 0 50 IKAA O=C(CCCc1ccccc1)N(Cc1cccnc1)C[C@@H]1CCCN(C2CCCCC2)C1 11937063 XMGZMLYRFJPZQI-AREMUKBSSA-N 433.640 5.478 0 50 IKAA Cc1ccc(-c2cc(C(=O)N3CCN(Cc4ccccc4)CC3)c3cccc(C)c3n2)cc1C 20418349 ZJAXLYBPZAVNGJ-UHFFFAOYSA-N 449.598 5.785 0 50 IKAA O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccc(-c2nc(-c3ccccc3)nc3ccccc23)cc1 100983474 WCFYCOJUSOUJHW-OTLGMJNYSA-N 443.506 5.275 0 50 IKAA O=C(NCCSc1ncc(C(F)(F)F)cc1Cl)c1cccc(C(F)(F)F)c1 263639792 IYSNUAQWJLFDPC-UHFFFAOYSA-N 428.785 5.295 0 50 IKAA C[C@H](NC(=O)c1cnc(OCc2ccccc2)cn1)c1cccc(SC(F)(F)F)c1 1875330249 UGTFOMUPWPLACR-AWEZNQCLSA-N 433.455 5.159 0 50 IKAA Cn1c(CCc2ccccc2)nnc1COC(=O)c1ccc(CSc2ccccc2)cc1 1875335881 JWJKKWQQPYLLKN-UHFFFAOYSA-N 443.572 5.250 0 50 IKAA CCCc1sc(NC(=O)c2ccc(OC)c(Br)c2)nc1-c1ccc(F)cc1 1185793 WVBUXIMALRWGED-UHFFFAOYSA-N 449.345 5.925 0 50 IKAA CCOc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)cc(Cl)c1OCc1ccccc1F 2099655 UNBZIKAJTZCYSH-YBFXNURJSA-N 449.931 5.902 0 50 IKAA CCn1ncc(Br)c1C(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1 2754099 QTJFLILKRMXFQY-UHFFFAOYSA-N 441.354 5.503 0 50 IKAA Cc1c(-c2ccc(Cl)cc2Cl)nc2ccccc2c1C(=O)NCCCc1ccccc1 2922156 YHSFAXCPFYZDQA-UHFFFAOYSA-N 449.381 6.880 0 50 IKAA O=C(C[C@H](c1ccccc1Br)[C@H]1CCCCCCC1=O)c1ccc(Cl)cc1 4531633 RWFMPPSACVDGKM-WOJBJXKFSA-N 447.800 6.999 0 50 IKAA CSc1ccc(NC(=O)[C@H]2CC23CCN(Cc2cnc(-c4ccccc4)s2)CC3)cc1 12020870 CMCPJDYBTMBALF-JOCHJYFZSA-N 449.645 5.773 0 50 IKAA O=C(CCC(F)(F)F)N1CCc2c([nH]c3ccccc23)[C@@H]1c1cccc(C(F)(F)F)c1 12092497 KUUBMWSWYQVGSR-FQEVSTJZSA-N 440.387 6.003 0 50 IKAA O=C(c1cccc(Cl)c1)N(CC1CCN(Cc2ccccc2F)CC1)C[C@H]1CCCO1 12575153 WRKOGSIYGHISHW-HSZRJFAPSA-N 444.978 5.013 0 50 IKAA COc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2cc3ccccc3[nH]c2=O)cc1C 12712811 OKLZGNHXJOLHIT-MUUNZHRXSA-N 449.554 5.474 0 50 IKAA Cc1ccc([C@H](C)NC(=S)NC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1 15636152 MXKXLKLHENXGTA-QHCPKHFHSA-N 436.624 6.512 0 50 IKAA biogenic CCOC(=O)c1c(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)sc(C)c1-c1ccc(Cl)cc1 16226153 TTWQQYPSZKALMY-CVEARBPZSA-N 447.940 5.159 0 50 IKAA Cc1cnc(SC[C@@H]2CCCO2)nc1[C@H]1CCCN(Cc2nc3ccccc3s2)C1 19224733 LYURMNBJTADWNU-ROUUACIJSA-N 440.638 5.045 0 50 IKAA O=C(CCN1CCN2CCCC[C@H]2C1)N1c2ccccc2Sc2ccc(Cl)cc21 19362821 UDGRQZRWGPZOAJ-SFHVURJKSA-N 428.001 5.030 0 50 IKAA Clc1ccc2c(c1)[C@H]1CC(c3ccco3)=NN1[C@@H](c1ccc(Br)cc1)O2 19893552 DDXKFBPRSRVTLC-YLJYHZDGSA-N 429.701 5.938 0 50 IKAA Clc1ccccc1C1=NN2[C@@H](C1)c1ccccc1O[C@@H]2c1ccc(Br)cc1 19924563 MHFZLGDXRSGUDL-RBBKRZOGSA-N 439.740 6.345 0 50 IKAA O=C1CCN(C(=O)c2cc(-c3ccco3)nc3onc(-c4ccccc4)c23)[C@H]2CCCC[C@@H]12 20606824 YQQGTEKJMPVPFD-XLIONFOSSA-N 441.487 5.124 0 50 IKAA CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC(=O)CC(C)(C)[C@@H]5CC[C@@]43C)[C@@H]12 25549639 GOHXLAGZTBVJAJ-LZAOZXTFSA-N 426.729 8.313 0 50 IKAA O=P(Nc1ccccc1Cl)(Oc1ccccc1Cl)Oc1ccccc1Cl 25579637 BOLRXYBQIUIGAY-UHFFFAOYSA-N 428.639 7.325 0 50 IKAA C[C@H](NC(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)c1ccc(Cl)cc1Cl 221965658 TVABJZCWUVHROA-ZQPHNONSSA-N 445.228 6.295 0 50 IKAA CC1(C)Cc2cc(C(=O)O)ccc2[C@H]1NC(=O)OCC1c2ccccc2-c2ccccc21 1857780427 FQZIKNQYEWVOEK-XMMPIXPASA-N 427.500 5.547 0 50 IKAA Cc1cc(C)cc(-c2cc(=NC(=O)Nc3cccc(OCc4ccc(F)cc4)c3)[nH][nH]2)c1 2325771045 ZQLGNAHDLQOBTG-UHFFFAOYSA-N 430.483 5.478 0 50 IKAA O=C(Nc1sc2c(c1C(=O)Nc1ccc(Br)cc1)CCC2)c1cccs1 970540 SLJNNDXDHKULHS-UHFFFAOYSA-N 447.379 5.565 0 50 IKAA Fc1ccc(-n2c(Cc3ccccc3)nnc2SCc2nc(-c3cccs3)no2)cc1 1058603 WKPFOSNUERXNOJ-UHFFFAOYSA-N 449.536 5.401 0 50 IKAA COc1ccc(Cl)cc1N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@]2(C)C1=O 1113745 WNUGRGGQBWNUOU-GLSWWRQESA-N 429.903 5.135 0 50 IKAA O=C(Nc1cc(Br)ccc1O)c1cc(-c2ccc(Cl)cc2Cl)on1 1126426 NMICZCPOLJEGJL-UHFFFAOYSA-N 428.069 5.369 0 50 IKAA COc1ccc(NC(=O)Nc2nnc(COc3ccc(Cl)cc3Cl)s2)cc1 1192833 KVSKXRYRINVUAZ-UHFFFAOYSA-N 425.297 5.077 0 50 IKAA CCCCOc1ccc(C(=O)Nc2cccc(C(=O)OCC(=O)c3ccccc3)c2)cc1 2472192 JMWRBQDQXPWZRK-UHFFFAOYSA-N 431.488 5.158 0 50 IKAA CCOC(=O)c1c(NC(=O)c2ccc(OC(F)F)cc2)sc(C)c1-c1ccccc1 2739673 KIHQZJBVARCHLB-UHFFFAOYSA-N 431.460 5.754 0 50 IKAA O=C(/C=C/c1ccccc1)N[C@@H](Oc1ccc(Br)cc1)C(Cl)(Cl)Cl 3018992 WVOIEORSEWMOPI-RFKZRZAASA-N 449.559 5.354 0 50 IKAA COc1ccc([C@H]2CC(c3ccc(Br)cc3)=NN2c2ccccc2F)cc1 4012754 KQUFZFSHTHYTSD-JOCHJYFZSA-N 425.301 5.953 0 50 IKAA COc1c(Cl)cc(Cl)cc1C(=O)Nc1cc(C(F)(F)F)ccc1N1CCCCC1 4109856 PWGHGFDYSQVSMX-UHFFFAOYSA-N 447.284 6.263 0 50 IKAA O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)NCCOc1ccccc1 6460651 LAYYDIYDXDTBNT-UHFFFAOYSA-N 429.545 5.031 0 50 IKAA COc1cccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(Cl)cc2Cl)c1 9210097 BISSNWOBCOYNKF-FYYLOGMGSA-N 425.315 6.244 0 50 IKAA COc1ccc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)cc1 9601828 NYGVSOSGONLPSC-JOCHJYFZSA-N 428.517 5.343 0 50 IKAA Cc1cc(-c2nnc(SCc3cccc(C(F)(F)F)c3)n2C[C@H]2CCCO2)cs1 13330634 LVRCICKJUBAQHF-QGZVFWFLSA-N 439.528 5.805 0 50 IKAA Cc1ccccc1CN1CCC(CN(C[C@@H]2CCCO2)C(=O)c2ccc(Cl)s2)CC1 14974575 GDHAJPSLBFTUCS-NRFANRHFSA-N 447.044 5.243 0 50 IKAA CCOC(=O)c1cc(C(=O)c2ccc(Cl)cc2)n2cnc(-c3ccc(C)cc3C)cc12 19879312 CONZHNHBXCNBOW-UHFFFAOYSA-N 432.907 5.679 0 50 IKAA Cc1ccc([C@@H](C)CCN2CCC[C@H](c3nc(SCc4cccnc4)ncc3C)C2)o1 39460978 HHSDWTZYUSYUHQ-AVRDEDQJSA-N 436.625 5.747 0 50 IKAA CCCCN1C(=O)c2ccccc2[C@H](C(=O)NCCc2ccc(OC)cc2)C12CCCCC2 169773993 SVJBBWWQVASNME-RUZDIDTESA-N 448.607 5.097 0 50 IKAA Fc1cc([C@H]2OCC[C@@H]2c2nc(-c3cccnc3Oc3ccccc3)no2)ccc1Cl 170606745 PWYJLDKYYFUXPP-OXJNMPFZSA-N 437.858 5.962 0 50 IKAA O=C1[C@H]2[C@@H](c3cccs3)N(c3ccccc3)O[C@H]2C(=O)N1c1c(Cl)cccc1Cl 230020898 GCVWRKJCELMRCW-QXAKKESOSA-N 445.327 5.106 0 50 IKAA Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc([C@H]2C[C@@H](C(=O)O)C2)cc1 1875391450 GMMWEDZRYVEJER-CALCHBBNSA-N 447.478 6.295 0 50 IKAA COc1ccc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)cc1Br 1099313 ANSSEZWGYHJQSO-UHFFFAOYSA-N 434.311 5.051 0 50 IKAA CC(C)C[C@@H](C(=O)Nc1ccc(Cl)cc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 1178705 QQJUCUZXIGYFMV-KRWDZBQOSA-N 439.726 5.296 0 50 IKAA O=C(OCc1ccc(Cl)c(Cl)c1)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12 2780701 ANRWZNCIRAKVGO-UHFFFAOYSA-N 448.256 5.998 0 50 IKAA CCOC(=O)c1c(NC(=O)[C@H](CC)Oc2ccc(C)c(C)c2)sc2c1CC[C@@H](CC)C2 2783306 RNGKZPYJHVGDNU-XLIONFOSSA-N 443.609 5.853 0 50 IKAA CC(=O)N(c1ccccc1)[C@H]1C[C@H](C)N(C(=O)c2ccc(C(C)(C)C)cc2)c2ccccc21 2836012 FJUIADLFVDKJAP-DCFHFQCYSA-N 440.587 6.517 0 50 IKAA COc1cc(OC)c(NC(=O)COc2cc(Cl)c(Cl)cc2Cl)cc1Cl 2850358 HLZZDNIXIXUTFI-UHFFFAOYSA-N 425.095 5.335 0 50 IKAA COc1ccc(-c2nc(CN3CCC[C@H](OCc4ccccc4)C3)c(C)o2)c(OC)c1C 12021274 RDDDEKDCCLFIBP-NRFANRHFSA-N 436.552 5.157 0 50 IKAA O=C(NCCC(c1ccccc1)c1ccccc1)[C@@H]1CC12CCN(Cc1cccnc1)CC2 12099876 BQFRFDJMHNSHKM-MHZLTWQESA-N 439.603 5.022 0 50 IKAA O=C(c1nc2sccn2c1CN1CCC[C@@H](c2ccccc2)C1)N1CCCCCCC1 20210237 GGMBDMXTFTXZHT-OAQYLSRUSA-N 436.625 5.182 0 50 IKAA CCCCCOc1ccc(C(C)(C)C)cc1S(=O)(=O)NC1CC(C)(C)NC(C)(C)C1 225542203 JTRDSYHNKMTTBH-UHFFFAOYSA-N 438.678 5.141 0 50 IKAA CCCCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(OC)cc2)cc1 239306283 GQZDRMWOMQJXQC-BDYUSTAISA-N 428.532 6.116 0 50 IKAA COc1cccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2cccnc2)c1 239339098 LROVZOAGPFJGQA-UNMCSNQZSA-N 436.309 5.095 0 50 IKAA C[C@@](O)(c1cccc(C(F)(F)F)c1)c1nc(-c2ccc(Oc3ccccc3)nc2)no1 253427692 ALLWSKQCUUTKMD-OAQYLSRUSA-N 427.382 5.199 0 50 IKAA C1=C[C@@H]2[C@@H]3[C@@H]1[C@H]1[C@@H](Sc4ccccc4)C[C@@H]4[C@@H]5C[C@@H](Sc6ccccc6)[C@@H]2[C@@H]5[C@@H]3[C@H]14 257356896 KYDKKYBHLBUISE-VGFKFKCSSA-N 428.666 6.888 0 50 IKAA C[C@@]1(Cc2ccc(OC(F)(F)F)cc2)CCCN1C(=O)Nc1cc(F)cc(Cl)c1 1875305986 OSJQFIDQHXMIOG-IBGZPJMESA-N 430.829 6.007 0 50 IKAA CCc1cc2c(N[C@@H]3CCCN(c4c(C)cc(Br)cc4C)C3)ncnc2s1 1875341235 LYNCIBXELWLKCG-MRXNPFEDSA-N 445.430 5.714 0 50 IKAA CCOc1ccc(NC(=O)c2c(NC(=O)c3ccccc3)sc3c2CC[C@@H](C)C3)cc1 659388 YSTDKZFGIRGMCT-MRXNPFEDSA-N 434.561 5.776 0 50 IKAA CCCC(=O)Nc1ccc(Cl)c(NC(=O)COc2ccc(C3CCCCC3)cc2)c1 724771 LUPCCGVQIKIEFE-UHFFFAOYSA-N 428.960 6.144 0 50 IKAA Cc1cc(OCC(=O)NCc2ccc(Cl)cc2)c2c(-c3ccccc3)cc(=O)oc2c1 1123789 QVUZRJXCWJCPOV-UHFFFAOYSA-N 433.891 5.117 0 50 IKAA CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3ccc(Cl)cc3C)n2C)cc1 1142477 HSYGUOHIKRDAKO-HNNXBMFYSA-N 444.988 5.210 0 50 IKAA CCc1ccc2oc(-c3cc(NC(=O)COc4ccc(OC)cc4)ccc3Cl)nc2c1 1145936 OCGZFVASTOXTAS-UHFFFAOYSA-N 436.895 5.737 0 50 IKAA CC[C@@H](Sc1nnc2c(n1)[nH]c1ccccc12)C(=O)Nc1nc(-c2ccccc2)cs1 1163197 XIDGSWDMWQEEHQ-QGZVFWFLSA-N 446.561 5.139 0 50 IKAA CCOc1ccc(S(=O)(=O)Nc2cccc(-c3csc(-c4ccccc4)n3)c2)cc1 1207181 QFMZRDGGCZYFPH-UHFFFAOYSA-N 436.558 5.677 0 50 IKAA Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)oc2SCc2ccccc2F)cc1 1902972 LCOYZPQJPJHVSL-UHFFFAOYSA-N 439.533 5.914 0 50 IKAA Cc1cccc2c(C(=O)O[C@@H](C)C(=O)c3ccccc3)cc(-c3ccc(Cl)cc3)nc12 2079428 DPVRGXNAALMFPA-KRWDZBQOSA-N 429.903 6.292 0 50 IKAA C[C@@H](Oc1ccc(C(=O)NCc2ccccc2)cc1)C(=O)Nc1ccccc1C(F)(F)F 2872186 VPPJQZWQPCRZHL-MRXNPFEDSA-N 442.437 5.041 0 50 IKAA COc1ccc2[nH]c(C(=O)N3CCC[C@@H](C(=O)c4cccc(OC(C)C)c4)C3)c(C)c2c1 11771899 YHUIMXMPMFODAE-LJQANCHMSA-N 434.536 5.007 0 50 IKAA COc1cccc(-c2ccccc2NC(=O)C2CCN(C/C(C)=C/c3ccccc3)CC2)c1 11844468 YDEXCQLUPNLFAM-ZBJSNUHESA-N 440.587 6.116 0 50 IKAA CC(=O)c1cccc(NC(=O)/C(=C/c2cccc3ccccc23)NC(=O)c2ccc(C)cc2)c1 13591082 CVKLLOIGZRLDOP-IMRQLAEWSA-N 448.522 5.760 0 50 IKAA CCc1cccc(C)c1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1 16448351 DWRBRNFAGNCEQJ-UHFFFAOYSA-N 436.577 5.536 0 50 IKAA Cc1cc(C)nc(NC2=N[C@@H]3CCCC[C@@H]3N2C(=O)Nc2ccc(Cl)c(Cl)c2)n1 18169220 ASRFVHXSSDGGPS-SJORKVTESA-N 433.343 5.027 0 50 IKAA Cc1ccc([C@H]2CCCN2C(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)cc1 21150721 BATOZZBDIWWPAH-OAQYLSRUSA-N 432.474 5.620 0 50 IKAA COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)N(Cc1c(F)cccc1F)CC2 22023203 VFRZJUOWYJECOK-XMMPIXPASA-N 429.894 5.783 0 50 IKAA CCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1cc2cccc(OC)c2nc1Cl 170612470 NJKISKNHCYQWMP-GOSISDBHSA-N 428.319 5.638 0 50 IKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(C)C)CC[C@]4(C)[C@@H]3CC[C@]12C 256547571 CZSGREWSSMQULY-DNQVGQLGSA-N 428.745 8.821 0 50 IKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=C[C@@H](O)[C@@H]3[C@H]4CC[C@@H]([C@H](C)CCCC(C)C)[C@]4(C)CC[C@H]32)C1 257349742 QRSNTERZEKNKIZ-ZCVPCYCGSA-N 444.700 6.930 0 50 IKAA CCC(=O)Nc1nc(C)c(-c2csc(N(C(=O)CC)c3ccc(N(C)C)cc3)n2)s1 2325809671 VZPJXKADUVRQSE-UHFFFAOYSA-N 443.598 5.064 0 50 IKAA Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)cc1C 677075 PHDIYRBITPKVJV-UHFFFAOYSA-N 429.929 5.402 0 50 IKAA COc1ccc(NC2=C[C@H](c3cccc4ccccc34)N(c3ccc(OC)cc3)C2=O)cc1 1061507 LXYJQHIAWSPLLQ-HHHXNRCGSA-N 436.511 5.941 0 50 IKAA CC(C)C(=O)Nc1ccc(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2Cl)cc1 1122530 TXRWFPVLQAGIPF-ONNFQVAWSA-N 436.364 5.114 0 50 IKAA O=C(Oc1ccc(Cc2ccccc2)cc1)c1ccc(-c2nnc(-c3ccccc3)o2)cc1 2079189 PMWXFVXULXTGHL-UHFFFAOYSA-N 432.479 6.214 0 50 IKAA COc1cc2c(cc1OC)C1(CCOCC1)CN[C@@H]2CC(c1ccccc1)c1ccccc1 2132634 JXPFMEQJNNDXSY-AREMUKBSSA-N 443.587 5.619 0 50 IKAA COc1ccc(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(C)cc2)cc1 2376945 IRYMXUAHXIMCAQ-UHFFFAOYSA-N 449.963 5.880 0 50 IKAA O=C(Nc1nc2ccc(OC(F)F)cc2s1)c1ccc(Cn2cc(Cl)cn2)cc1 2794351 ZFRFPGLVXDBSCQ-UHFFFAOYSA-N 434.855 5.048 0 50 IKAA Cc1cccc(NC(=O)CSc2nccc(-c3ccc(Br)cc3)n2)c1C 2805514 JYHSUCMDSGNEPZ-UHFFFAOYSA-N 428.355 5.254 0 50 IKAA Cc1ccc(NC(=S)NC(=O)c2cccc3c(Br)cccc23)cc1Cl 2848004 KFIHMQLSKJHCIX-UHFFFAOYSA-N 433.758 5.691 0 50 IKAA CC(C)[C@H]1Cc2c(sc3nc(-c4ccccc4)n4c(Cc5ccccc5)nnc4c23)CO1 2867417 ABQMNNAJUXVVEH-HXUWFJFHSA-N 440.572 5.694 0 50 IKAA CC[C@@H](C)c1ccccc1OCCOc1ccc(/C=C2\N=C(c3ccccc3)OC2=O)cc1 2946382 YDSCZDWVNSEKOM-TTWQBBKJSA-N 441.527 6.002 0 50 IKAA CSc1nnc2c(n1)O[C@H]([C@H]1CC=C(C)C[C@H]1C)Nc1ccc(Br)cc1-2 9557720 JGMCBJMVRNZPQS-BTJLNZGRSA-N 433.375 5.146 0 50 IKAA O=C(c1cccs1)[C@H]1CCCN(Cc2nc(C(c3ccccc3)c3ccccc3)no2)C1 12197457 VVFCHQURZFOWPP-NRFANRHFSA-N 443.572 5.406 0 50 IKAA COc1ccc(C(=O)[C@H]2CCCN(Cc3nc(-c4ccc(F)cc4)cs3)C2)c(OC)c1 20599331 XJWNEELORZHWQF-KRWDZBQOSA-N 440.540 5.061 0 50 IKAA O=C(O)CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O 38789217 JJWZFUFNJNGKAF-UHFFFAOYSA-N 426.682 8.518 0 50 IKAA biogenic,in-vitro CC(C)(C)OC(=O)N1C2c3cc4ccccc4cc3C(c3cc4ccccc4cc32)[S@@]1=O 43215020 VQUHUWBRYQBGLV-MKEJWXONSA-N 441.552 6.400 0 50 IKAA CC(=O)O[C@@H]1C[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@]2(C)[C@@]1(Br)C(C)=O 257350292 WDDPCUNSIABLCD-LBYLWEARSA-N 439.434 5.684 0 50 IKAA COc1ccc(-c2cc(NC(=O)c3csc(-c4ccc(OC(C)C)cc4)n3)ncn2)cc1 1875355863 CNUOLDJMPIVNRR-UHFFFAOYSA-N 446.532 5.315 0 50 IKAA COc1cccc(-c2cc(C(=O)n3nc(C)cc3C)c3cc(Br)ccc3n2)c1 689161 OALWZRHIWMGMGZ-UHFFFAOYSA-N 436.309 5.175 0 50 IKAA CCOc1cccc(C(=O)Nc2ccc3oc(-c4ccccc4Br)nc3c2)c1 828036 BMSAQBYTIWNELQ-UHFFFAOYSA-N 437.293 5.908 0 50 IKAA CCc1ccc(NC(C(=O)Nc2ccc(C(C)C)cc2)(c2ccccc2)c2ccccc2)cc1 2105539 RGCGTWMRWKBJNB-UHFFFAOYSA-N 448.610 7.367 0 50 IKAA CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3ccc(C)c(Cl)c3)n2C)cc1 2835251 NRTDMDVWCDCPLI-OAHLLOKOSA-N 444.988 5.210 0 50 IKAA O=C(OCc1ccccc1Cl)c1ccc(-c2nnn(Cc3ccccc3Cl)n2)cc1 3626661 JQBBYPJVIBSJAH-UHFFFAOYSA-N 439.302 5.052 0 50 IKAA O=C(O)C1(c2ccc3c(c2)OC[C@H](Cc2ccc(-c4ccccc4)cc2)[C@H]3O)CCCC1 3809508 KMNLXCBYBKHKSK-BKMJKUGQSA-N 428.528 5.535 0 50 IKAA in-vitro c1ccc(-c2nc3sc(-c4ccccc4)c(-c4ccccc4)n3c2-c2ccccc2)cc1 5313465 WQLWWXSDCCYORW-UHFFFAOYSA-N 428.560 8.064 0 50 IKAA CCc1ccc(CNC(=O)c2ccc(NC(=O)N3CCCCc4ccccc43)cc2)cc1 6916023 GECVJBKYWDFSFZ-UHFFFAOYSA-N 427.548 5.554 0 50 IKAA COc1ccc(C2=NN3[C@H](C(=O)c4ccc(F)cc4)Oc4ccc(Cl)cc4[C@@H]3C2)cc1 13616524 FJBMAEXNZBYBBQ-URXFXBBRSA-N 436.870 5.240 0 50 IKAA O=C(COc1ccc2ccccc2c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 14009292 IYMUSRQISKIQFR-UHFFFAOYSA-N 436.555 5.152 0 50 IKAA O=C(c1cccs1)N(Cc1cccc(OCCc2ccccc2F)c1)C[C@H]1CCCO1 14959868 HLCUYNUNKBMEOP-JOCHJYFZSA-N 439.552 5.330 0 50 IKAA CC(=O)c1cc(C(=O)c2ccc(-c3ccccc3)cc2)n2ccc(C(=O)c3ccccc3)cc12 19833971 AQIUYFBFFREGNV-UHFFFAOYSA-N 443.502 6.271 0 50 IKAA O=C(O)[C@H](c1ccc(Cl)cc1)N(C(=O)OCC1c2ccccc2-c2ccccc21)C1CC1 226801154 COCDCYUSUFNJJA-DEOSSOPVSA-N 447.918 5.879 0 50 IKAA COC1CCC(c2nc(-c3cccc(NC(C)(C)C)n3)nn2[C@@H](C)C(F)(F)F)CC1 1875348221 JKRTUDOCJXPZJV-NFOMZHRRSA-N 425.499 5.346 0 50 IKAA COc1ccccc1N1CC[C@H](Nc2cccc(-c3ccc(Br)cc3)c2)C1=O 2325828245 BTNOTVQWPMMRSI-FQEVSTJZSA-N 437.337 5.342 0 50 IKAA CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1 676990 AYWFUHMNYFRCLW-UHFFFAOYSA-N 429.929 5.199 0 50 IKAA Cn1c(SCC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)nnc1-c1ccncc1 1061463 KLEPUSKSKTUVBQ-UHFFFAOYSA-N 438.597 5.153 0 50 IKAA Cc1cc(Cl)ccc1NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 1172254 MWCUMDLYACKTMT-UHFFFAOYSA-N 449.359 5.136 0 50 IKAA O=S(=O)(c1ccccc1)c1nc(NN(c2ccccc2)c2ccccc2)sc1Cl 1751472 OZZOOQTZILXDAK-UHFFFAOYSA-N 441.965 5.795 0 50 IKAA CCSc1nnc2c(n1)O[C@@H](c1cc(Cl)cc(Cl)c1OC)Nc1ccccc1-2 2087091 FEGWQIVUDMANIG-KRWDZBQOSA-N 435.336 5.469 0 50 IKAA O=S(=O)(Nc1cc2nc3ccccc3nc2n1Cc1ccccc1)c1ccc(Cl)cc1 2448662 QRNHZTGFJGPYFW-UHFFFAOYSA-N 448.935 5.087 0 50 IKAA O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)c1ccc(Cl)c(Cl)c1 2810397 PHIXSADZQCTUAF-UHFFFAOYSA-N 441.339 5.668 0 50 IKAA COC(=O)c1c(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)sc(C)c1-c1ccc(C(C)C)cc1 8455888 GBQHIBGXRULIPB-QZTJIDSGSA-N 443.565 5.463 0 50 IKAA COc1ccc(Cc2nc3ccccc3n2C2CCN(C(=O)c3ccc(C)s3)CC2)cc1 11839917 VKEHWJNUOHRLPG-UHFFFAOYSA-N 445.588 5.483 0 50 IKAA O=C1C[C@H](c2ccc(OCc3ccccc3Cl)cc2)c2c(c3ccccc3[nH]c2=O)O1 12375550 OKZHSXGZLQWTNH-LJQANCHMSA-N 431.875 5.202 0 50 IKAA Clc1ccc2c(c1)[C@H]1CC(c3cccs3)=NN1[C@H](c1ccc(Br)cc1)O2 17265230 ZNTXVVJENFSVJT-XLIONFOSSA-N 445.769 6.406 0 50 IKAA O=C(c1cc(-c2cccc(Cl)c2)nc2ccccc12)N1CCN(c2ccccc2F)CC1 19644071 HGERDRRYRAYDDL-UHFFFAOYSA-N 445.925 5.657 0 50 IKAA O=C(Nc1ccc(Cc2ccc(NC(=O)Oc3ccccn3)cc2)cc1)Oc1ccccn1 25693875 UYIOUGCZSJMJNL-UHFFFAOYSA-N 440.459 5.289 0 50 IKAA COc1ccccc1CN1CCOc2c(cc(-c3cc(Cl)ccc3OC)cc2OC)C1 55325705 FMOLAHWLALKXDE-UHFFFAOYSA-N 439.939 5.427 0 50 IKAA Cc1ccc(C2=NN3[C@H](C(=O)c4ccccc4)Oc4ccc(Br)cc4[C@@H]3C2)cc1 100708158 VXNCYQATTAKWLC-URXFXBBRSA-N 447.332 5.510 0 50 IKAA Cc1ccc(C(=C2[C@H]3C=C[C@H]2[C@H]2C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)c2ccc(C)cc2)cc1 239412417 SRFOTTJWRPTJKS-JFTOOJIJSA-N 445.562 5.723 0 50 IKAA CC(=O)N[C@@H]1C=C2C[C@@H](O)CC[C@]2(C)[C@@H]2CC[C@@]3(C)[C@H]([C@H](C)CCCC(C)C)CC[C@@H]3[C@@H]12 257348629 HKIHSDNRYFUGCU-ZCVPCYCGSA-N 443.716 6.503 0 50 IKAA C[C@]12Cc3cnc4c5c(F)cccc5nn4c3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1CC[C@]2(C)O 334161533 DAWPFPOCBDCGER-RTKJYCRHSA-N 447.598 5.730 0 50 IKAA Cc1nnc(N2CCC([C@H]3CCCN(C(=O)[C@H](CC4CCCCC4)C(C)C)C3)CC2)s1 1875336708 LILZUGGSJAPQPR-XZOQPEGZSA-N 446.705 5.544 0 50 IKAA CCCc1c(NC(=O)N2CCC[C@@]2(C)Cc2cccs2)cnn1-c1ccc(F)cc1 2325827586 KPPFGXBOUJFETL-QHCPKHFHSA-N 426.561 5.655 0 50 IKAA Cc1ccccc1NC(=O)c1c(NC(=O)c2ccncc2)sc2c1CC[C@H](C(C)(C)C)C2 644022 ANSSEJLJGGQVBU-SFHVURJKSA-N 447.604 6.107 0 50 IKAA O=C(Nc1ccc(F)cc1)c1cn(-c2ccccc2)nc1-c1cccc(Br)c1 1108724 PUJRMVUDMNHQSN-UHFFFAOYSA-N 436.284 5.693 0 50 IKAA Cc1ccc(OCC(=O)NC(=S)Nc2cccc(-c3nc4cc(C)ccc4o3)c2C)cc1 1184052 HBKXSGRNZCMONS-UHFFFAOYSA-N 445.544 5.312 0 50 IKAA CC[C@@H](NC(=O)c1c(-c2ccccc2)nn(-c2ccccc2)c1C)c1ccc(C(C)C)cc1 2735332 OKJAKIOPFRPWBL-AREMUKBSSA-N 437.587 6.852 0 50 IKAA CCOC(=O)c1c(NC(=O)[C@@H](CC)Oc2ccc(C)c(C)c2)sc2c1CC[C@H](C)C2 2783032 SHFQALJZOFTQNF-IFXJQAMLSA-N 429.582 5.463 0 50 IKAA COc1ccccc1OCc1ccc(C(=O)Nc2nc3ccc(OC(F)F)cc3s2)o1 2791475 XAIRMRCBXSSQPQ-UHFFFAOYSA-N 446.431 5.331 0 50 IKAA CCC(=O)N(CC[C@@]1(c2ccccc2)CCOC(C)(C)C1)Cc1ccc(OC(C)C)cc1 4027883 DOVLLBJUFCRBLE-MUUNZHRXSA-N 437.624 6.130 0 50 IKAA biogenic O=C(C[C@@H](Nc1ccc2ccccc2c1)c1cccnc1)c1ccc(Br)cc1 6457546 XDWHFLNTHQRVQB-HSZRJFAPSA-N 431.333 6.424 0 50 IKAA O=C(c1ccc(Br)cc1)[C@@H]1Oc2ccccc2[C@@H]2CC(c3cccs3)=NN12 8426666 YYJXUZHHFIPZEH-UWJYYQICSA-N 439.334 5.263 0 50 IKAA CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O 8444967 ZHTXAJWWCUBDLN-CABCVRRESA-N 435.929 5.075 0 50 IKAA COc1ccc([C@@H]2CC(c3cccs3)=NN2c2nc(-c3ccccc3)cs2)cc1OC 8625095 FZZGHBHUQKJSPI-FQEVSTJZSA-N 447.585 6.245 0 50 IKAA CCOc1ccccc1N1CCN(C(=O)[C@H](Sc2ccccc2)c2ccccc2)CC1 8666164 CVDCNSWAKGHLPW-RUZDIDTESA-N 432.589 5.268 0 50 IKAA Cc1cc(C)cc(NC(=O)[C@H]2CC23CCN(C(=O)Cc2cccc(C(F)(F)F)c2)CC3)c1 11973557 XIYDPEKXCNZMKE-OAQYLSRUSA-N 444.497 5.132 0 50 IKAA Cc1cc(C(=O)N2CCc3c([nH]c4ccccc34)[C@H]2c2cccc(C(F)(F)F)c2)no1 12431502 LMKCTVMFZRQASY-OAQYLSRUSA-N 425.410 5.271 0 50 IKAA COc1cc(CN2CCc3c([nH]c4ccccc34)[C@@H]2c2cccc(O)c2)cc(OC)c1OC 23128419 XZASUGLNIGRPEG-SANMLTNESA-N 444.531 5.047 0 50 IKAA COc1ccc(/C=C/c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1 25762516 MCNPOZMLKGDJGP-QPJJXVBHSA-N 447.964 5.704 0 50 IKAA in-vitro O=C(Nc1ccc(Br)c2cccnc12)c1ccc(Cn2cc(Cl)cn2)cc1 647160 UEMRLALVFYSSCJ-UHFFFAOYSA-N 441.716 5.148 0 50 IKAA O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)Nc1cccc2ccccc12 689279 XIRWVKJGPPHNCX-UHFFFAOYSA-N 436.540 5.818 0 50 IKAA Cc1ccccc1O[C@@H]1C(=O)N(c2cccc(C(F)(F)F)c2)[C@H]1c1ccc2c(c1)OCO2 720508 QWWVMSACURUBBB-VXKWHMMOSA-N 441.405 5.278 0 50 IKAA Cc1ccc(NC(=O)CCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1F 917995 YWGYHIWWQCIHCX-UHFFFAOYSA-N 425.407 5.324 0 50 IKAA Cc1ccc(C)c(Oc2coc3cc(O[C@H](C)C(=O)OCc4ccccc4)ccc3c2=O)c1 948974 ABRYGXOYANLJLB-LJQANCHMSA-N 444.483 5.713 0 50 IKAA COc1ccccc1NC(=O)c1c(NC(=O)Cc2ccccc2)sc2c1CC[C@H](C)C2 1081624 ZCPGQHWXXPDJPV-INIZCTEOSA-N 434.561 5.315 0 50 IKAA O=C(Nc1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2)cc1)c1cccc(F)c1 1430072 SBXQTTIXVQXXHC-UHFFFAOYSA-N 425.385 5.950 0 50 IKAA COc1ccc(C(C)(C)C)cc1NC(=S)Nc1ccc(Br)cc1Cl 2852809 OITFMHMSCVOGAK-UHFFFAOYSA-N 427.795 6.218 0 50 IKAA CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(Cl)cc4)cc3)nc2c1 2979528 DYCSCZILRYQBAI-UHFFFAOYSA-N 435.936 5.837 0 50 IKAA FC(F)(F)c1cccc(COc2ccc(-c3nnn(Cc4ccccc4Cl)n3)cc2)c1 3629068 NVDNTHWCBAKOHA-UHFFFAOYSA-N 444.844 5.640 0 50 IKAA COc1ccc(C(=O)Nc2ccccc2)cc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1 6212927 PCISRYPHVDIZJO-UHFFFAOYSA-N 438.549 5.046 0 50 IKAA CC[C@H](NC(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1)c1ccc(F)cc1 12192445 JKOKYTQBCQQJSU-SANMLTNESA-N 447.554 5.145 0 50 IKAA CCCOc1ccc([C@H](CC(=O)O)NC(=O)CC(c2ccccc2)c2ccccc2)cc1 12411266 SOGHSWDMXSQIFG-VWLOTQADSA-N 431.532 5.330 0 50 IKAA Cc1ncc(-c2ccc(F)cc2)c([C@H]2CCCN(C(=O)COc3ccccc3Cl)C2)n1 23580662 PYXQWMWDKUSVBH-SFHVURJKSA-N 439.918 5.030 0 50 IKAA CC(C)[C@@H]1Oc2c(Cl)cc(Cl)cc2[C@@H]2CC(c3ccc(Br)cc3)=NN21 25558665 VHCLBAZIBDWCQJ-HKUYNNGSSA-N 440.168 6.282 0 50 IKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@H]3c2ccccc2)cc1 239274964 AZTUEGNRIIFWSD-GMAHTHKFSA-N 425.315 6.244 0 50 IKAA CN(C(=O)c1ccncc1)c1ccc(CNC(=O)c2ccc(-c3ccc(F)cc3)s2)cc1 736039906 TWTRHCCKAXDXSR-UHFFFAOYSA-N 445.519 5.156 0 50 IKAA O=C(Nc1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1)c1ccc2c(c1)OCO2 1118894 ZJAODYSWKNSLOK-UHFFFAOYSA-N 427.243 5.783 0 50 IKAA CCC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cc(Cl)ccc3C)C(=O)[C@@H]12 1168196 UGROLCMXIFZHQM-PGAZUGQPSA-N 427.931 5.609 0 50 IKAA Cc1ccc(Cl)cc1N(CC(=O)Nc1cccc(Cl)c1)S(=O)(=O)c1ccccc1 1219320 LYZNKOYCHRSCSX-UHFFFAOYSA-N 449.359 5.136 0 50 IKAA Cc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)c1ccc2ccccc2c1 2080833 OVDAIRDTYHEAAZ-UHFFFAOYSA-N 433.623 7.563 0 50 IKAA O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 2385922 FMGGSUXYRDKFJX-SFHVURJKSA-N 435.907 5.265 0 50 IKAA in-vitro CCSc1nnc(NC(=O)c2cc(-c3cccc(Cl)c3)nc3ccccc23)s1 2868115 QARJDQFRWVYCPP-UHFFFAOYSA-N 426.954 5.771 0 50 IKAA COc1ccc(C2=Cc3cc(OC)c(OC)cc3[C@@H](C(Cl)(Cl)Cl)O2)cc1OC 2930930 FOJOACSAQGXUKD-IBGZPJMESA-N 445.726 5.661 0 50 IKAA CC1CCN(CCCNC(=O)c2cc(Sc3ccc(F)cc3)nc3ccccc23)CC1 8583232 FEGDAAZNDLZDAK-UHFFFAOYSA-N 437.584 5.377 0 50 IKAA Cc1nnc(Nc2ccc3c(c2)nc2n3CCN([C@H](C)c3ccccc3)C2)c2ccccc12 9408894 HKJFLXORILOVQX-LJQANCHMSA-N 434.547 5.608 0 50 IKAA O=C(c1cc2sccc2[nH]1)N(Cc1cccnc1)C[C@H]1CCCN(C2CCCCC2)C1 12429294 PVQRHGCLQIEXOX-FQEVSTJZSA-N 436.625 5.312 0 50 IKAA COc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2cc(C)oc2C)c1OC 12746558 UNXMTJPLPZJUQA-DEOSSOPVSA-N 430.504 5.183 0 50 IKAA Cc1cc(O)c(C2=Nc3cc(C(F)(F)F)ccc3S[C@@H](c3cccc(O)c3)C2)c(=O)o1 13739223 DHTNFOSFVFVYIG-LJQANCHMSA-N 447.434 5.736 0 50 IKAA O=c1c2ccccc2nc(/C=C/c2ccccc2Cl)n1-c1ccc(Br)cc1 16115758 NLATVZFNLSTFNB-NTEUORMPSA-N 437.724 5.972 0 50 IKAA CCc1ccc(-c2cc(C(=O)N3CCN(Cc4ccccc4)CC3)c3ccccc3n2)cc1 19827912 CJWLTJVGYWCHJK-UHFFFAOYSA-N 435.571 5.422 0 50 IKAA Fc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccccc2F)cc1 25582873 GYYYAKLPCFPAHB-IFMALSPDSA-N 441.275 5.970 0 50 IKAA COc1ccc(-c2csc(N3N=C(c4cccs4)C[C@H]3c3ccccc3)n2)c(O)c1 39959711 YQIOTMKBPLTKOY-FQEVSTJZSA-N 433.558 5.942 0 50 IKAA CCc1ccc(Oc2cc(N3CCC(C(=O)N[C@@H](C)c4ccc(F)cc4)CC3)ncn2)cc1 49401928 ZGUAKHPGOWUXKF-SFHVURJKSA-N 448.542 5.064 0 50 IKAA CC(=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 253501678 XUGISPSHIFXEHZ-HRXWJJPASA-N 428.701 7.960 0 50 IKAA CC(=O)Nc1sc(-c2ccc(Oc3ccc(F)cc3)cc2)nc1-c1ccc(Cl)cc1 1775974937 ADQXVECGZWIQAT-UHFFFAOYSA-N 438.911 7.020 0 50 IKAA O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1c1cccc(Oc2ccccc2)c1 853059 FATARFJJBKFUSF-XQOSCOKLSA-N 443.502 5.876 0 50 IKAA CC(C)c1ccc2oc(-c3cccc(NC(=O)c4ccc(Br)o4)c3)nc2c1 1166696 RRGPKWKHYYVSMK-UHFFFAOYSA-N 425.282 6.226 0 50 IKAA CC(=O)N[C@@H](n1c(SCc2ccccc2)nc2ccccc21)C(Cl)(Cl)Cl 1182240 VLYBLDBTQGGTFN-INIZCTEOSA-N 428.772 5.334 0 50 IKAA Cc1ccc(N2C(=O)[C@H]3C(c4ccccc4)(c4ccccc4)[C@@]3(c3ccc(C)cc3)C2=O)cc1 2812596 FGIUSXIGRUGQQA-JTSJOTPCSA-N 443.546 5.731 0 50 IKAA CC(C)(C)NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1C1CCCCC1 2875602 WGIRBXYZEDVRJJ-UHFFFAOYSA-N 441.428 5.764 0 50 IKAA COc1ccccc1NC(=O)Nc1nnc(-c2ccccc2SCc2ccccc2)s1 2978266 BWJQDOVNYXQWEO-UHFFFAOYSA-N 448.573 6.150 0 50 IKAA COc1cc(C(=O)Nc2cccc(-c3nc4cc(C)ccc4o3)c2C)cc(OC)c1OC 6552736 NMAHUMWJEFBQQR-UHFFFAOYSA-N 432.476 5.390 0 50 IKAA O=C(/C=C/c1ccccc1Cl)N1CC[C@H]2[C@H](CCC(=O)N2CCC2CCCCC2)C1 12244332 JRRURJVWYPPEDD-HRQOKUPJSA-N 429.004 5.163 0 50 IKAA COc1ccc(CN[C@@H]2CC(C)(C)Cc3c2cnn3-c2ccccc2C)c(OC)c1OC 12481536 JPBGNWOBPRLANS-HXUWFJFHSA-N 435.568 5.010 0 50 IKAA CCCCN(Cc1ccccc1)C(=O)CC[C@]1(Cc2ccc(SC)cc2)CCC(=O)N1 15070044 GUYOBNCZELGABQ-SANMLTNESA-N 438.637 5.209 0 50 IKAA COc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2c2cc(Cl)ccc2Cl)c(OC)c1 15724607 CMBJNHDSJNEXSM-NRFANRHFSA-N 445.321 6.505 0 50 IKAA c1cc(C2CCCCC2)ccc1O[C@@H]1OCCO[C@@H]1Oc1ccc(C2CCCCC2)cc1 17992384 HOMRBRODDWMJHA-HNRBIFIRSA-N 436.592 6.939 0 50 IKAA O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1c1ccc2c(c1)oc1ccccc12 18030696 BJEMYNBCKODLSS-SALAOISXSA-N 441.486 5.983 0 50 IKAA Clc1ccc2c(c1)[C@H]1CC(c3ccc(Br)cc3)=NN1[C@H](c1ccccc1)O2 19893317 IMALJVZAXDXOPP-IRLDBZIGSA-N 439.740 6.345 0 50 IKAA Cc1ccc(Cn2nc(C)c(NC(=O)c3cc4c(C(F)(F)F)nn(C)c4s3)c2C)cc1 20616009 CTDNQQOIUGEUCR-UHFFFAOYSA-N 447.486 5.076 0 50 IKAA CC(C)c1ccc(NC(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 23095793 MNXLLPDUPBJQHZ-UHFFFAOYSA-N 427.592 5.156 0 50 IKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CC([Si](C)(C)C)=CC[C@]4(C)[C@@H]3CC[C@]12C 253609425 QBQCPPXCRUULID-LFCVXORDSA-N 442.848 9.521 0 50 IKAA CC(=O)OCCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3C=C[C@@]12C 257348114 BNTFAVVBPCPTKY-WFCJKPPASA-N 444.656 6.332 0 50 IKAA CC(C)c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)OCc1nc(C(C)(F)F)no1 1875343841 WEVHTWWHUGGMNE-CTUHWIOQSA-N 446.538 6.058 0 50 IKAA Cc1cc(NC(=O)c2cccc(-c3noc(CC(C)(C)C)n3)c2)ccc1C(=O)OC(C)(C)C 2325776729 PUKQUSGERKQMJG-UHFFFAOYSA-N 449.551 5.841 0 50 IKAA CC(C)Oc1cccc(-c2cc(C(=O)NCc3ccc4c(c3)OCO4)c3ccccc3n2)c1 1074194 CELCTJMYKSWFJT-UHFFFAOYSA-N 440.499 5.348 0 50 IKAA Cc1ccc(-c2sc(C(=O)Nc3ccc(Br)cc3)cc2CC(=O)O)cc1 1128950 LYHHTNQEWIZJEO-UHFFFAOYSA-N 430.323 5.365 0 50 IKAA CC[C@]1(C)Cc2nc3nc(SCc4ccccc4)n(-c4ccccc4)c(=O)c3cc2CO1 2333617 VUZLPPZAZCJPLX-AREMUKBSSA-N 443.572 5.314 0 50 IKAA CCCC(=O)Nc1ccc(Cl)c(NC(=O)c2ccc(OCC)c(Br)c2)c1 2836563 DYFRHWLHNVKPNZ-UHFFFAOYSA-N 439.737 5.492 0 50 IKAA CC[C@H](C(=O)Nc1ccccc1C(=O)Nc1c(Cl)cccc1Cl)c1ccccc1 2839766 NOOYIYYQDYJJRC-INIZCTEOSA-N 427.331 6.378 0 50 IKAA Cc1ccccc1N[C@H]1C[C@H](C)N(C(=O)c2ccc(Br)cc2)c2c(C)cccc21 2922573 MHJVEHNFEZGYDV-MBSDFSHPSA-N 449.392 6.658 0 50 IKAA O=C(Nc1ccc(Cc2ccncc2)cc1)c1cc(I)ccc1Cl 8990075 HSJSOALEQIFNBP-UHFFFAOYSA-N 448.691 5.183 0 50 IKAA O=C(Nc1cccc(C(F)(F)F)c1)c1ccccc1-c1nc(-c2ccc(Cl)cc2)no1 12375697 KHCPMYXLCRJFDG-UHFFFAOYSA-N 443.812 6.328 0 50 IKAA CC(C)n1cc(CN2CCC(C(=O)Nc3cccc(-c4cccc(Cl)c4)c3)CC2)cn1 14960119 WQVWVOQQWVSDKX-UHFFFAOYSA-N 436.987 5.635 0 50 IKAA COc1cc(-c2cccc(OC)c2OC)cc2c1OCCN(C[C@@H](C)c1ccccc1)C2 20999442 QQCMIWVEXIISPY-LJQANCHMSA-N 433.548 5.378 0 50 IKAA CC(=O)[C@@H]1C[C@@H](C(=O)c2ccccc2)N2c3ccccc3C=C(c3ccc4ccccc4n3)[C@@H]12 226873538 VGHIIJSHMNDPAA-WTWMYVDVSA-N 444.534 5.824 0 50 IKAA CC(=O)OC1=CCC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@@]2(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]32)C1 257348339 DOZKIOWESDDEID-XEHLRGAASA-N 442.728 8.555 0 50 IKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](CC[C@@H]4[C@H](C)CCCC(C)C)[C@@H]3CC[C@@]2(O)C1 257350400 XGBHFLNWQIPOQW-GCCTUIJTSA-N 446.716 7.154 0 50 IKAA CC(C)c1cccc(C(C)C)c1NC(=O)c1cc(Br)cc(S(C)(=O)=O)c1 2325862483 VYSLSIPORRXWPZ-UHFFFAOYSA-N 438.387 5.352 0 50 IKAA O=S(=O)(c1ccc(-c2csc(Nc3cccc4ccccc34)n2)cc1)N1CCCCC1 712701 RJDSTBDAWOFLBJ-UHFFFAOYSA-N 449.601 5.882 0 50 IKAA O=C(NC(=S)Nc1ccc(-c2nc3ncccc3o2)cc1)c1ccc(Cl)cc1Cl 1176428 UGKNQMHFYABSIO-UHFFFAOYSA-N 443.315 5.323 0 50 IKAA O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1cccc(Cl)c1Cl 2166047 ROZUQUDEWZIBHV-UHFFFAOYSA-N 447.916 6.558 0 50 IKAA in-vitro CCn1c(SCc2ccc(Cl)cc2Cl)nc2sc3c(c2c1=O)CCCC3 2522433 CSQMXDPUFJXXFU-UHFFFAOYSA-N 425.406 5.956 0 50 IKAA CCCC[C@@H](C(=O)Nc1cc(C)ccc1C)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 2814289 UICQFXBRSBGGNZ-IBGZPJMESA-N 433.335 5.404 0 50 IKAA Cc1ccc(Nc2c3c4c(c(Br)ccc4n(C)c2=O)C(=O)c2ccccc2-3)cc1 2910585 SRFFTGOROFDGNS-UHFFFAOYSA-N 445.316 5.564 0 50 IKAA Cc1cn2c(=O)cc(COc3ccc(NC(=O)c4ccc(C(C)(C)C)cc4)cc3)nc2s1 8603825 BFQDZOQPYQKAPS-UHFFFAOYSA-N 447.560 5.193 0 50 IKAA O=c1[nH]c2ccc(Br)cc2c(-c2ccccc2)c1C1=NO[C@H](c2ccccc2)C1 9546631 ZXLPPLNAHIWTJQ-NRFANRHFSA-N 445.316 5.823 0 50 IKAA O=C(Nc1ccc(Oc2ccccc2F)cc1)C1CCN(Cc2ccc3nonc3c2)CC1 12058072 JEGIRKCMMHFFGV-UHFFFAOYSA-N 446.482 5.005 0 50 IKAA Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccccc3-c3ccccc3)cc2)cc1 16310557 XPCCAEIAXJJCNV-UHFFFAOYSA-N 442.540 5.715 0 50 IKAA CCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O 17096564 JDUNVQZNHDSVDE-SJORKVTESA-N 429.538 5.120 0 50 IKAA CCn1c(C)c(C(C)=O)c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)nc1=S 20255559 NOYMGARZIVMHHD-UHFFFAOYSA-N 446.620 5.055 0 50 IKAA CC(C)(CCCOc1ccc(-c2ccc(OCCCC(C)(C)C(=O)O)cc2)cc1)C(=O)O 25978786 FJCZJUUEWDDUCD-UHFFFAOYSA-N 442.552 5.893 0 50 IKAA C[C@H](c1ccc(F)cc1)N(Cc1cccc(C(=O)O)c1)C(=O)c1cnc2ccccc2c1 149966028 BXNMZRPTQFVRFA-QGZVFWFLSA-N 428.463 5.476 0 50 IKAA COc1ccc(C)cc1-c1csc(NC(=O)c2ncoc2-c2ccccc2Cl)n1 170640105 IZAUMTSEQJVVDS-UHFFFAOYSA-N 425.897 5.688 0 50 IKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2c(F)cccc2Cl)cc1 248265035 YONHAASWKKKLHS-REWPJTCUSA-N 443.305 6.383 0 50 IKAA COc1ccc(CN(C(=O)C2CCCCC2)C2CCCC2)cc1OCc1cccs1 299798446 SGYXIUYXSVSWKS-UHFFFAOYSA-N 427.610 6.187 0 50 IKAA O=C1CS[C@@H](c2ccc3c(c2)OCO3)c2c(-c3ccccc3)nn(-c3ccccc3)c2N1 718907 MLEOHXUMJITUDX-DEOSSOPVSA-N 441.512 5.043 0 50 IKAA C[C@@H](C(=O)Nc1ccc(Oc2ccccc2)cc1)N1c2cccc3cccc(c23)S1(=O)=O 1116688 KLCIEOTVKTZIEF-KRWDZBQOSA-N 444.512 5.168 0 50 IKAA O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccco1 1143631 UWVYFUJRLHQOHV-UHFFFAOYSA-N 432.863 6.230 0 50 IKAA CCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)C[C@](C)(CC)OC3 1804410 SZRIUYDEEVGDMM-QHCPKHFHSA-N 444.622 5.589 0 50 IKAA CCCCC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1OC 2819178 DBMCSTGDYFNBHE-UHFFFAOYSA-N 432.520 5.655 0 50 IKAA Cc1sc(N(C(=O)C2CCCCC2)c2ccccc2F)nc1-c1ccc(Cl)cc1 2839047 GBUIVAWANDHXAS-UHFFFAOYSA-N 428.960 7.156 0 50 IKAA C[C@H]1CN(C(=O)Nc2ccc(C(=O)NCc3ccccc3F)cc2)c2ccccc2S1 8610320 GBVUXVVPBLQVAB-INIZCTEOSA-N 435.524 5.288 0 50 IKAA O=C(Nc1cccc(-c2cc3ccccc3[nH]2)c1)C1CCN(C(=O)[C@@H]2CC23CCCC3)CC1 12581183 MCSNZTSFTBBFBM-QHCPKHFHSA-N 441.575 5.592 0 50 IKAA COc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1 13780521 NAPIZYZVKMASNP-PXJZQJOASA-N 427.588 6.032 0 50 IKAA in-vitro CCN(Cc1ccccc1)C(=O)C1CCN(Cc2cccc(OCc3ccccc3)c2)CC1 13895333 ZYENNWBEMPIUKD-UHFFFAOYSA-N 442.603 5.526 0 50 IKAA Cc1cc(Br)ccc1N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 17988001 CGPWKFRCBCMKST-MYNGYRLFSA-N 444.328 5.154 0 50 IKAA CCc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3C2CCCCC2)cc1 25582083 RDFUGQISSOZDLX-LADGPHEKSA-N 439.397 6.461 0 50 IKAA Cc1nc2c(s1)[C@@H](N(C)C(=O)c1ccc(Oc3ccc(C(F)(F)F)cn3)cc1)CCC2 170624874 HIULEUYQWROVCX-SFHVURJKSA-N 447.482 5.807 0 50 IKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@H](OC(=O)c5ccccc5)[C@@]4(C)CC[C@H]32)C1 242543300 JVRUDYNTKOCRNP-WQELVGMLSA-N 436.592 6.107 0 50 IKAA O=C1c2ccccc2[C@]2(O)[C@@H]1[C@H](c1ccccc1)[C@H](c1ccccc1)[C@@]2(O)c1ccccc1 248069064 XIHNGQBYDVKORK-XCJPRDNLSA-N 432.519 5.156 0 50 IKAA OC[C@H]1CCCN1Cc1ccccc1CNCc1c(Cl)cccc1Oc1ccccc1 1875358338 RYJYXMIGQAOLIY-JOCHJYFZSA-N 436.983 5.379 0 50 IKAA COc1ccccc1NC(=O)c1sc2nc(C(F)(F)F)cc(-c3ccco3)c2c1N 667752 GVQHCDUMEHBMCT-UHFFFAOYSA-N 433.411 5.418 0 50 IKAA CCc1cccc(C)c1NC(=O)c1cc(-c2ccncc2)nc2ccc(Br)cc12 1074082 KQNIBABOTTVOEX-UHFFFAOYSA-N 446.348 6.182 0 50 IKAA O=C(CCc1ccccc1)Nc1nnc(SCc2ccc(Br)cc2)s1 1116401 OLDONRODEOCEEA-UHFFFAOYSA-N 434.384 5.164 0 50 IKAA CCN1C(=O)S/C(=C\c2ccc(OCc3ccc(C)cc3)c(Br)c2)C1=O 1179700 YJEIMRMGDMDMOI-WQRHYEAKSA-N 432.339 5.393 0 50 IKAA CCc1ccccc1NC(=O)c1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1 1206860 RKUSJXMNUMJFAH-UHFFFAOYSA-N 442.968 5.121 0 50 IKAA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccc(Br)cc3)c2C(N)=O)C1 1218279 KWLJACLXVVLYJT-GFCCVEGCSA-N 435.387 5.013 0 50 IKAA Cc1sc2[nH]c(SCCCC(=O)Nc3ccccc3C(F)(F)F)nc(=O)c2c1C 1805496 NHSAHTQPIZTQGK-UHFFFAOYSA-N 441.500 5.131 0 50 IKAA CCCCCCOC(=O)c1cc(-c2ccc(OC)cc2)nc2ccc(Br)cc12 2199226 RYQHZGHRKFPSDK-UHFFFAOYSA-N 442.353 6.410 0 50 IKAA CC[C@@H]1CCc2c(sc3ncn4nc([C@@H](C)Cn5nc(C(F)(F)F)cc5C)nc4c23)C1 2789993 BVUZSBSAIMTGHV-WCQYABFASA-N 448.518 5.181 0 50 IKAA O=C(COc1ccc(Br)cc1Cl)Nc1cc(C(F)(F)F)ccc1Cl 2878362 UQIWTOVPTZUQMB-UHFFFAOYSA-N 443.046 5.792 0 50 IKAA Cc1c(NC(=S)NC(=O)c2ccccc2F)cccc1-c1nc2cc(Cl)ccc2o1 2982851 BHVSKTLGKBYLKE-UHFFFAOYSA-N 439.899 5.723 0 50 IKAA COc1ccc(-c2nn(-c3ccccc3)cc2CN(Cc2ccccc2)C(C)=O)cc1OC 9630909 FAAYDWBAYFQYDW-UHFFFAOYSA-N 441.531 5.105 0 50 IKAA CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(C(=O)Nc2cccc(C)c2C)CC1 11814002 YCCRQWFANBRKRQ-UHFFFAOYSA-N 428.960 5.377 0 50 IKAA Cc1cc(C(F)(F)F)nc2sc3c(c12)N[C@@H](c1ccccc1OC(F)F)NC3=O 13959008 XRJLLRDIXFCHGC-CQSZACIVSA-N 429.370 5.079 0 50 IKAA CC(C)c1ccc(OCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 19939878 ARKAFNZJIJKQLP-UHFFFAOYSA-N 428.576 5.123 0 50 IKAA CCCCCCOc1ccc(CN[C@H](c2cccc(C(F)(F)F)c2)c2nnc[nH]2)cc1 170594067 LOQZCIXDNYJZAR-OAQYLSRUSA-N 432.490 5.662 0 50 IKAA Cc1cc(=O)c(C2=Nc3cc(C(F)(F)F)ccc3S[C@H](c3cccc(O)c3)C2)c(O)o1 199017583 PHRDLLPKIFNXDQ-IBGZPJMESA-N 447.434 5.736 0 50 IKAA CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@@H]4[C@H]3CC[C@H]2C1 257359302 ZLILDNLHVMTMDV-VPEJIUSQSA-N 442.728 8.206 0 50 IKAA CC1(C)c2ssc(=S)c2-c2cc3c(cc2N1C(=O)c1cccs1)OCCO3 334160399 CZSXBMRZEHGHBQ-UHFFFAOYSA-N 433.601 5.934 0 50 IKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@@H](C[C@H]5CCCC[C@@]54C(C)=O)[C@@H]3C[C@@H](C)[C@@]2(O)C1 1772492261 MAKUVLYPLCQIEK-KACSXYMNSA-N 444.656 5.697 0 50 IKAA COc1ccc(-c2csc(NC(=O)C3(c4ccccc4)CC3)n2)cc1Br 2332237307 JKVVXZBPVAXYQU-UHFFFAOYSA-N 429.339 5.252 0 50 IKAA Cc1ccc(-c2ccc3c(N)c(C(=O)Nc4ccc(Br)cc4)sc3n2)cc1 626387 WQPTXZLHDDKETN-UHFFFAOYSA-N 438.350 5.869 0 50 IKAA O=C(NCc1ccc(Cl)cc1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccccc1)N2 865666 SRBPZOCFAMXIDZ-WMZOPIPTSA-N 434.849 5.127 0 50 IKAA Fc1ccc(NC(=S)Nc2ncn(Cc3ccc(Cl)c(Cl)c3)n2)cc1Cl 1121544 BAGNNPOUQQEJCI-UHFFFAOYSA-N 430.723 5.235 0 50 IKAA COc1cc(C(=O)Nc2ccccc2Br)ccc1OCc1ccc(Cl)cc1 1157472 NGDGLRULZFVYFC-UHFFFAOYSA-N 446.728 5.942 0 50 IKAA CC(C)c1nc2sc3c(c2c(=O)n1N)C[C@@H](c1ccccc1)S[C@H]3c1ccccc1 1812427 MHHNOAAPAKEYPH-ICSRJNTNSA-N 433.602 5.415 0 50 IKAA COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1cc(Br)ccc1Cl 2862025 AHFYQTZUWQSAOS-UHFFFAOYSA-N 449.688 5.209 0 50 IKAA COc1ccc(C(=O)NC(=S)Nc2ccc(Oc3ccc(Cl)cc3)cc2)cc1OC 2979500 UMUDRYLTVGUIKD-UHFFFAOYSA-N 442.924 5.276 0 50 IKAA Cc1ccc2oc(-c3ccc(Cl)c(NC(=O)c4cccc(Br)c4)c3)nc2c1 2986272 CCZXTHSZMVGWHT-UHFFFAOYSA-N 441.712 6.471 0 50 IKAA CCCNC(=O)c1c(NC(=O)c2ccccc2Cl)sc2c1CC[C@H](C(C)(C)C)C2 2986904 XJKOKMYMQZEULI-AWEZNQCLSA-N 433.017 5.945 0 50 IKAA Cc1cc(C)c(NC(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c(C)c1 6459136 JBHVUTRRISKCBD-UHFFFAOYSA-N 427.573 6.400 0 50 IKAA COc1cccc(CC2(CO)CCN(C(=O)c3ccccc3-c3cccc(C)c3)CC2)c1 11838684 QZHZOHJBKWJSIY-UHFFFAOYSA-N 429.560 5.128 0 50 IKAA S=C(Nc1ccn(Cc2ccc(Cl)cc2Cl)n1)Nc1cc(Cl)ccc1Cl 13329379 NMZIRTDVJPOQDS-UHFFFAOYSA-N 446.190 6.354 0 50 IKAA CCCC(=O)Nc1ccc(Cl)c(NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)c1 16426476 JVBWELXNXOFFES-UHFFFAOYSA-N 448.947 5.527 0 50 IKAA CCCCCCn1c(=O)c(C(=O)Nc2ccc(Br)cc2)c(O)c2ccccc21 100534648 DUZLMEHAXBDHIJ-UHFFFAOYSA-N 443.341 5.302 0 50 IKAA CC[C@H](CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C(C)(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 257355689 BZLJKZDXPAIJIA-BUOIHNJSSA-N 440.756 8.869 0 50 IKAA CCCCC[C@H]1CC[C@H](c2ccc(-c3ccc([C@H]4CC[C@H](CCC)CC4)cc3F)cc2)CC1 585138890 ZNSSVBKDGHSLQE-AFMUELSESA-N 448.710 10.421 0 50 IKAA in-vitro C[C@@H](COc1ccc(C(C)(C)C)cc1)NC(=O)Nc1ccc(-n2ncc3ccccc32)cc1 1875327900 OZNMHLLPVYRDLR-IBGZPJMESA-N 442.563 5.912 0 50 IKAA O=C(NS(=O)(=O)c1cccc2ccccc12)c1ccc(-c2ccc(Cl)cc2)cc1F 1875345255 XNWGHYMYDHGVTG-UHFFFAOYSA-N 439.895 5.418 0 50 IKAA FC(F)(F)c1cccc2c1CCN(c1nc3ccccc3c(=NCc3ccccc3)[nH]1)C2 2325866735 YFYZZXVEPMPZKX-UHFFFAOYSA-N 434.465 5.245 0 50 IKAA Cc1cc(C(=O)OCC(=O)N2c3ccccc3Sc3ccccc32)c2ccccc2n1 904357 ZJQWIDXPLCFPMO-UHFFFAOYSA-N 426.497 5.530 0 50 IKAA COc1cc(NC(=O)COc2ccc(C(C)(C)c3ccccc3)cc2)c(OC)cc1Cl 943702 WAFGYZKKAKXEMV-UHFFFAOYSA-N 439.939 5.701 0 50 IKAA COc1ccc(OC)c([C@H]2CC(=O)c3c([nH]c(C(=O)OC4CCCCCC4)c3C)C2)c1 1080590 BWZLZBVRMKSFRR-MRXNPFEDSA-N 425.525 5.133 0 50 IKAA Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1 1144265 PCTKZYXDBNHYTO-UHFFFAOYSA-N 427.287 6.128 0 50 IKAA Cc1c(Cl)cccc1-c1ccc(C(=O)Nc2ccc(NC(=O)c3cccs3)cc2)o1 1184084 RYEONNZCONOUQQ-UHFFFAOYSA-N 436.920 6.475 0 50 IKAA Cc1ccc(NC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccc(C)cc2)cc1 1220612 MBBNGJWINMQMGS-UHFFFAOYSA-N 442.968 5.099 0 50 IKAA O=C(Nc1ccc(Cn2cccn2)cc1)c1ccc(COc2ccc(Cl)cc2Cl)o1 2749369 QFZFXQDAZDCELA-UHFFFAOYSA-N 442.302 5.663 0 50 IKAA COc1ccc(C(=O)NCc2ccc(-n3cccn3)cc2)cc1COc1ccccc1Cl 2760331 UKFZBVHMGIDNEB-UHFFFAOYSA-N 447.922 5.043 0 50 IKAA COc1ccc(C(C)(C)C)cc1NC(=O)c1cc(-c2cccnc2)nc2ccc(Cl)cc12 6212386 VQBROCANHGKPNM-UHFFFAOYSA-N 445.950 6.509 0 50 IKAA O=C(NC(NCCC12CC3CC(CC(C3)C1)C2)(C(F)(F)F)C(F)(F)F)c1ccco1 12374876 QPNVMAOSKDOYNU-UHFFFAOYSA-N 438.412 5.026 0 50 IKAA O=C(Nc1cccc(CSc2ccccn2)c1)c1cnn2c(-c3ccccc3)ccnc12 109702648 OCHRRMPSKBOPLE-UHFFFAOYSA-N 437.528 5.336 0 50 IKAA COc1ccc(C2=NN(C(=O)C34CC5CC(CC(C5)C3)C4)[C@@H](c3cccc(OC)c3)C2)cc1 170615383 BSWJKIYKYYQDIO-JUYOQADGSA-N 444.575 5.598 0 50 IKAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]12C 257348325 DJODDBKOSONKJI-IXPNUNQBSA-N 448.644 5.137 0 50 IKAA O=C(Nc1ccc2oc(-c3cncc(Br)c3)nc2c1)c1cc2ccccc2o1 1067689 USJSVGRPJNGCND-UHFFFAOYSA-N 434.249 5.651 0 50 IKAA CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)c1cc(OC)cc(OC)c1 1114664 VYQVOIMOHDSVMC-UHFFFAOYSA-N 429.469 5.000 0 50 IKAA Cc1ccc2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@@H](O)Cn1nc(C)cc1C 2273615 DTXAUTBQXCAHFI-RUZDIDTESA-N 435.571 6.158 0 50 IKAA Cc1cc(NS(=O)(=O)c2ccc3nc(-c4ccccc4)[nH]c3c2)ccc1Br 2467898 NVRHTHNEOWSTIU-UHFFFAOYSA-N 442.338 5.102 0 50 IKAA CCCCSc1nnc2c(n1)O[C@H](c1ccc(OC)c3ccccc13)Nc1ccccc1-2 2821996 VNXWMESFASGUSL-HSZRJFAPSA-N 444.560 6.096 0 50 IKAA O=C(Nc1ccc(OC(F)F)c(Cl)c1)Nc1ccc(Br)cc1Cl 2852611 GNUFXWFZMCYKFE-UHFFFAOYSA-N 426.044 6.001 0 50 IKAA Cc1cc(C)cc(NC(=O)COc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2)c1 2858091 INRNUVOUWXMICH-UHFFFAOYSA-N 427.500 5.327 0 50 IKAA aggregator O=C(Nc1ccc(I)cc1)c1ccccc1SCc1ccccc1 3001068 ZVEDUDJQZAAGGF-UHFFFAOYSA-N 445.325 5.836 0 50 IKAA CC(C)=CCC[C@@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 4097719 CAHGCLMLTWQZNJ-WZLOIPHISA-N 426.729 8.479 0 50 IKAA endogenous,in-man COc1ccccc1/C=C/CN1CCC[C@@H](CCC(=O)Nc2cc(Cl)ccc2OC)C1 12303178 LNTFQWNTUHBPLZ-AIADIJKESA-N 442.987 5.501 0 50 IKAA Cc1ccc(-n2c(SCC(=O)N3[C@@H](C)CCC[C@H]3C)nnc2-c2ccccc2)cc1C 13163080 UJJYUKFAZIXGNT-BGYRXZFFSA-N 434.609 5.433 0 50 IKAA FC(F)(F)c1ccccc1NC(=S)Nc1ccn(Cc2ccc(Cl)c(Cl)c2)n1 13330362 FSIXLMDUCWOFST-UHFFFAOYSA-N 445.297 6.066 0 50 IKAA Cc1cc(-c2nnc(SCc3cccc(C(F)(F)F)c3)n2C[C@@H]2CCCO2)cs1 13330631 LVRCICKJUBAQHF-KRWDZBQOSA-N 439.528 5.805 0 50 IKAA Cc1nc(C(=O)NCCOc2ccc(CN(C)Cc3cccc4ccccc34)cc2)cs1 14976351 REJQPVQZWYQVPX-UHFFFAOYSA-N 445.588 5.046 0 50 IKAA CCc1sc(N(C(=O)CCc2ccccc2)c2ccccc2F)nc1-c1ccccc1 16286105 IMVQWJKJVGBDOC-UHFFFAOYSA-N 430.548 6.809 0 50 IKAA COC(=O)c1c(NC(=S)N2CCC(Cc3ccccc3)CC2)sc2c1CCCC2 17096134 DRQKTXJMABDRTI-UHFFFAOYSA-N 428.623 5.065 0 50 IKAA Cc1sc(NC(=O)C(c2ccccc2)c2ccccc2)nc1C12CC3CC(CC(C3)C1)C2 17113046 CFPZSHLFNXCQJR-UHFFFAOYSA-N 442.628 6.690 0 50 IKAA CCCCn1nc(NC(=O)c2cc3c(C(F)(F)F)nn(-c4ccccc4)c3s2)cc1C 20616248 GHWKHAOCLSAPBB-UHFFFAOYSA-N 447.486 5.663 0 50 IKAA COc1cccc(C2=NN(C(=O)c3cccs3)[C@H](c3cccc(Br)c3)C2)c1 240407403 FLZDVLPQVWLPMK-IBGZPJMESA-N 441.350 5.511 0 50 IKAA COc1ccc2cc(CNCc3ccccc3Cl)c(-c3ccc(OC)c(OC)c3)nc2c1 299767785 KEWRTYSJFBOFOU-UHFFFAOYSA-N 448.950 5.871 0 50 IKAA CCCN(C(=O)c1cccs1)C1CCN(c2cnc3cc(Cl)c(Cl)cc3n2)CC1 302202122 VRMSRUHRVSDZKU-UHFFFAOYSA-N 449.407 5.519 0 50 IKAA CC(=O)Nc1sc(NC(=O)[C@@H]2C[C@@H]2c2ccc(Cl)cc2)nc1-c1ccc(Cl)cc1 1857799253 TUJDAULRBFUASV-IAGOWNOFSA-N 446.359 5.818 0 50 IKAA CC(C)(C)OC(=O)Nc1ncc(C(=O)Nc2ccc3c(c2)ncn3-c2ccccc2)s1 1875353282 ZEVNTNDEVGKMBF-UHFFFAOYSA-N 435.509 5.081 0 50 IKAA O=C(Nc1ccc(Br)cn1)c1ccc(COc2cc(Cl)ccc2Cl)o1 651588 WBWUWZQUPJCPIU-UHFFFAOYSA-N 442.096 5.575 0 50 IKAA O=C(Cn1cc(C(=O)c2cccs2)c2ccccc21)Nc1ccccc1C(F)(F)F 807940 LPTQOMHWLCYHAU-UHFFFAOYSA-N 428.435 5.591 0 50 IKAA O=C(CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)Nc1ccc(Cl)cc1 884909 MDQNGAGYTOIUAG-UHFFFAOYSA-N 449.885 5.645 0 50 IKAA Cc1nnc2sc(-c3cccc(NC(=O)c4ccc(-c5cccc(Cl)c5)o4)c3)nn12 1070941 LPIMFAXMTUBNRW-UHFFFAOYSA-N 435.896 5.327 0 50 IKAA CC[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2oc3ccc(C)cc3c2C)cc1 1127746 VNORJPLJMJDRQW-IBGZPJMESA-N 440.565 5.255 0 50 IKAA COc1ccc(OC)c(NC(=O)CSc2nc3ccccc3n2C2CCCCC2)c1 1140827 BBMJVLGLJVNCEF-UHFFFAOYSA-N 425.554 5.290 0 50 IKAA O=C(Nc1ccccc1C(F)(F)F)Oc1ccc(-c2ccccc2)cc1Br 2165501 STVVUGQBLVTWOW-UHFFFAOYSA-N 436.227 6.746 0 50 IKAA Cc1cc(NC(=S)Nc2ccccc2OC(F)F)nn1Cc1ccc(F)cc1Cl 2729189 CXRDRBXWCBXJIV-UHFFFAOYSA-N 440.878 5.443 0 50 IKAA COC(=O)c1ccc(NC(=O)c2ccccc2NC(=O)c2ccc(Cl)cc2Cl)cc1 2836764 OMJHXFFYERWHDM-UHFFFAOYSA-N 443.286 5.285 0 50 IKAA COC(=O)c1c(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)sc(C)c1-c1ccc(C(C)C)cc1 3864158 GBQHIBGXRULIPB-ZWKOTPCHSA-N 443.565 5.463 0 50 IKAA CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C 5158746 NLHQJXWYMZLQJY-YSOPCNKUSA-N 444.744 7.530 0 50 IKAA biogenic,in-vivo CSc1ccccc1C(=O)NCc1nc(NCCCc2ccccc2)c2ccccc2n1 11998675 WXZYOMCGKHZBTP-UHFFFAOYSA-N 442.588 5.326 0 50 IKAA O=C(Nc1cc(Cl)cc(Cl)c1)c1cc(-c2ccccn2)nc2c(Cl)cccc12 17096160 MNYPWKDSMZPPJG-UHFFFAOYSA-N 428.706 6.509 0 50 IKAA COc1cccc(NC(=O)Nc2nnc(SCc3ccc(Cl)cc3Cl)s2)c1 17147662 YPWLKAIPZZBITB-UHFFFAOYSA-N 441.365 5.790 0 50 IKAA CC1(C)C[C@@H](NC(=O)Nc2cccc(F)c2)C[C@@](C)(CNC(=O)Nc2cccc(F)c2)C1 19640913 PJNGBGAJTFIEDC-HYBUGGRVSA-N 444.526 5.493 0 50 IKAA CC[C@@H](C(=O)Nc1cccc(Cl)c1C)n1ccc(C(=O)Nc2cccc(Cl)c2C)n1 20617441 KWSHROXANVMIQW-FQEVSTJZSA-N 445.350 5.649 0 50 IKAA COc1ccc(-c2csc(N3N=C(c4cccs4)C[C@H]3c3ccc(C)cc3)n2)c(O)c1 39959725 RTCCKAYEADDTTF-NRFANRHFSA-N 447.585 6.250 0 50 IKAA COc1ccc(/C=C2\C[C@@H]3[C@@H]4CCc5cc(OC)ccc5[C@@H]4CC[C@]3(C)[C@H]2OC(C)=O)cc1 245253618 JPPVXERJZNMYHM-DLDGKKFASA-N 446.587 6.185 0 50 IKAA CCc1ccccc1[C@H](CC(=O)OC)N[C@@H]1c2ccccc2C(=O)N1[C@@H]1CCC[C@H](C)[C@H]1C 245253962 VIRAINOWLHFODO-CBFMCDLCSA-N 448.607 5.422 0 50 IKAA COc1cccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(Br)cc2)c1 248256866 SUCUEGGCGSMLNP-GMAHTHKFSA-N 435.321 5.700 0 50 IKAA CC(=O)O[C@@H]1CC[C@]2(C)C(=CC=C3[C@@H]2CC[C@]2(C)[C@@H]3CC[C@@H]2[C@H](C)CC[C@H](C)C(C)C)C1 257349440 OEQXNFVIQLJFHG-JHWZCMJHSA-N 440.712 8.126 0 50 IKAA CCc1cc2c(=O)c(Oc3cnn(-c4ccccc4)c3)c(C)oc2cc1Oc1ccccc1 633000 SMEADJMTIGJQDF-UHFFFAOYSA-N 438.483 6.434 0 50 IKAA Cc1ccc2nc(-c3ccc(NC(=O)c4c(Br)cnn4C)cc3)sc2c1 1019090 BEUCZAJHSCABJX-UHFFFAOYSA-N 427.327 5.020 0 50 IKAA Cc1sc2nc(SCC(=O)N[C@@H](C)c3ccccc3)n(-c3ccccc3)c(=O)c2c1C 1116725 YPBRGLBMWNZBLA-INIZCTEOSA-N 449.601 5.034 0 50 IKAA CCOc1cc([C@H]2CC(=O)Nc3c2ccc2ccccc32)c(Br)cc1OC 1141401 OKJXOLKYQNRXPB-INIZCTEOSA-N 426.310 5.484 0 50 IKAA Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccccc2)cc1 1166786 NOYHJKKZNGPTFL-XNTDXEJSSA-N 426.925 5.101 0 50 IKAA Cc1cccc(N2C(=O)c3ccc(C(=O)Nc4cccc(C(F)(F)F)c4)cc3C2=O)c1C 1175607 IIBHSYPRXKOHKS-UHFFFAOYSA-N 438.405 5.375 0 50 IKAA CCOc1cc(/C=C2\SC(=O)N(CC(C)C)C2=O)ccc1OCc1ccccc1F 1181697 UOZGEOOCXPXYEL-MTJSOVHGSA-N 429.513 5.496 0 50 IKAA O=C(CSc1nc2ccccc2c(=O)n1C1CCCC1)c1ccc(Br)cc1 1204644 WUBJEILGZZATKX-UHFFFAOYSA-N 443.366 5.249 0 50 IKAA O=C1N=C(N(c2ccccc2)c2ccccc2)S[C@H](c2ccccc2)[C@H]1c1ccccc1 2049895 BRCJHIHROWEMMT-CLJLJLNGSA-N 434.564 6.979 0 50 IKAA S=C(Nc1ccn(Cc2ccccc2Cl)n1)N(Cc1ccccc1)Cc1ccccc1 2732890 CXFUEDUOAWAOCT-UHFFFAOYSA-N 447.007 5.984 0 50 IKAA O=C(C[C@@H](c1ccc(Cl)cc1)[C@@H]1CCCCCCC1=O)c1ccc(Br)cc1 4531605 RYZOGDRCUKCLBX-SFTDATJTSA-N 447.800 6.999 0 50 IKAA O=C(C[C@H](c1cccc(Cl)c1)[C@H]1CCCCCCC1=O)c1ccccc1Br 4531639 PUUUZEBCVYVNKE-UYAOXDASSA-N 447.800 6.999 0 50 IKAA COc1ccc([C@H](CNC(=O)c2oc3ccc(Cl)cc3c2C)N2CCCCC2)cc1 8613365 SZFHTMOEHHIFTR-NRFANRHFSA-N 426.944 5.360 0 50 IKAA Cc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2ccc(Cl)cc2)cc1 12193900 WBNUNZYJBJRCDJ-JTHBVZDNSA-N 443.761 7.198 0 50 IKAA O=C(c1cn2ccsc2n1)N(Cc1cccc(OCc2ccc(F)cc2)c1)C1CCCC1 12246401 OSNIJLSNJFPFOW-UHFFFAOYSA-N 449.551 5.699 0 50 IKAA O=C(c1cc(COc2ccc3c(c2)CCCC3)on1)N1CCCC[C@@H]1CCc1ccccn1 12304407 VJYPZHDIDXQWAY-HSZRJFAPSA-N 445.563 5.155 0 50 IKAA Cc1cc(C(F)(F)F)nc2sc3c(c12)N[C@H](c1cc(Br)cs1)NC3=O 13958212 KOXROGMPBWHMMP-LBPRGKRZSA-N 448.289 5.302 0 50 IKAA CN(CCc1ccccc1)Cc1cccc(OC2CCN(C(=O)c3cccc(F)c3)CC2)c1 14992888 ZLIVZFNUFUYBIY-UHFFFAOYSA-N 446.566 5.184 0 50 IKAA C1CCC[C@@H]2CCN3CCC[C@H](CCCCCC[C@@H]4CCN5CCC[C@H](CC1)[C@H]5O4)[C@H]3O2 27643832 PQYOPBRFUUEHRC-BQXGFVACSA-N 446.720 6.335 0 50 IKAA in-vitro CCCC[C@@H](CC)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 71789416 ZDFZWZGIGKUBRA-CQSZACIVSA-N 437.219 7.536 0 50 IKAA in-vitro CC(=O)O[C@H](c1cccc(N(Cc2ccccc2)C(C)=O)c1)C(C)(C)NCc1ccccc1 96028148 YVDGMXCQDZVZHT-HHHXNRCGSA-N 444.575 5.412 0 50 IKAA CCOc1ccc(-n2nc(C3CCCC3)nc2-c2ccc(OCC(F)(F)F)cn2)cc1 1875348675 YRGDVIZFEOOFAT-UHFFFAOYSA-N 432.446 5.327 0 50 IKAA COc1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)cc2C)c1 1116476 BNHIVJQUJNXWIM-UHFFFAOYSA-N 444.940 5.019 0 50 IKAA CCOc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(Cl)cc4Cl)cc3n2)cc1 1154786 JZAYUKOIJFCLOZ-UHFFFAOYSA-N 441.318 5.687 0 50 IKAA COc1ccccc1C(=O)NC(=S)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1 2220699 RUKUTBFYGCTLOG-UHFFFAOYSA-N 437.908 5.284 0 50 IKAA O=C(Nc1ncccc1OC(=O)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2 3877556 LLUMJICTUSFXFS-UHFFFAOYSA-N 434.580 5.358 0 50 IKAA biogenic O=C(NCCc1ccc(Cl)cc1)c1ccc(C[S@](=O)Cc2ccccc2Cl)o1 8589236 ATAHQUPOQNXSPJ-NDEPHWFRSA-N 436.360 5.008 0 50 IKAA CCOc1ccc([C@@H]2Nc3ccccc3C(c3ccccc3)(c3ccccc3)O2)cc1OC 8846723 MFPPOWAYQGVVNC-MUUNZHRXSA-N 437.539 6.527 0 50 IKAA CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ncccc4o3)cc2)cc1 9192314 BXCVQPSIPQYTFJ-UHFFFAOYSA-N 446.532 5.196 0 50 IKAA Cc1cccc(-c2cnc(C)nc2[C@@H]2CCCN(C(=O)C34CC5CC(CC(C5)C3)C4)C2)c1 11783865 GBUAHRJNLBNLLH-BUWJWBKWSA-N 429.608 5.683 0 50 IKAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)N[C@H](C)c1nn(CC)cc1C 19637013 RRRKWCVKRSZEBA-OAHLLOKOSA-N 442.610 5.164 0 50 IKAA CC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1 19808869 WJZJPXVHFDBUDQ-HXUWFJFHSA-N 441.575 5.026 0 50 IKAA C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]2CC[C@@H]3[C@H](C)/C=C/[C@H](C)C(C)(C)O)C[C@@H](O)C[C@@H]1O 43763872 ZGLHBRQAEXKACO-KCHDVRJGSA-N 428.657 5.727 0 50 IKAA CCCc1cc(OC)ccc1OCCCCN1CCN(Cc2ccc(Cl)cc2)CC1 45068907 AKHVPXIZKPFDRW-UHFFFAOYSA-N 431.020 5.278 0 50 IKAA COc1cc(-c2ccc(SC)cc2)cc2c1OCCN(Cc1ccc3ncccc3c1)C2 55182456 HWBKPPVQMKGFIF-UHFFFAOYSA-N 442.584 6.027 0 50 IKAA CCOc1ccc(CN2CCOc3c(cc(-c4nc5ccccc5s4)cc3OC)C2)cc1 55283732 YBVOKWVIHFTKIH-UHFFFAOYSA-N 446.572 5.765 0 50 IKAA C(=C(\c1ccccc1)c1cccc(/C(=C/c2ccccc2)c2ccccc2)c1)\c1ccccc1 71782902 AZNLZXJCYWEKOV-WASGUHIUSA-N 434.582 8.864 0 50 IKAA Cc1cc(N2CCCCC2)nc(Nc2ccc(NC(=O)Nc3ccc(C)c(C)c3)cc2)n1 82230354 HWYRNEJEGQFOFM-UHFFFAOYSA-N 430.556 5.780 0 50 IKAA Cn1c(CSc2nc3ccccc3s2)nn(CN2CCC[C@@H]3CCCC[C@H]32)c1=S 229999412 AWGRFAHOYQYNSJ-DOTOQJQBSA-N 445.683 5.465 0 50 IKAA C[C@@H]1[C@H](O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@]3(C)CC[C@]4(C)CCC(C)(C)C[C@H]4[C@@]3(C)CC[C@]21C 248341980 XCDQFROEGGNAER-BDNYTYLYSA-N 428.745 8.249 0 50 IKAA biogenic COc1ccccc1[C@@H]1[C@@H]2CCCC[C@]2(O)CCN1C(=O)/C=C/c1ccc(C(C)C)cc1 250567162 FPVFEIBTNZKHAV-JLRKQHEISA-N 433.592 5.727 0 50 IKAA CN1c2ccccc2C([C@@H](OP(=O)(O)O)Sc2ccc(Cl)cc2)c2ccccc21 1775953860 FLQOOSBWECIXLK-NRFANRHFSA-N 447.880 5.781 0 50 IKAA CCOc1ccc2nc(NC(=O)COc3c(Cl)cc(Cl)cc3Cl)sc2c1 659786 VCTJOECWNOQNDI-UHFFFAOYSA-N 431.728 5.673 0 50 IKAA Cc1ccc(CSCc2nnc(SCC(=O)Nc3ccc(C(C)C)cc3)n2C)cc1 1118099 BSNFTTGSNJKFQO-UHFFFAOYSA-N 440.638 5.411 0 50 IKAA COc1cc(Cl)c(C)cc1NC(=O)COc1ccc2ccccc2c1Br 1124526 FSYYNVLNDTYLNU-UHFFFAOYSA-N 434.717 5.590 0 50 IKAA O=C(Oc1ccccc1)c1ccc(COC(=O)c2ccccc2NC(=O)c2ccco2)cc1 1132662 OSLDLNXCTFVXIW-UHFFFAOYSA-N 441.439 5.108 0 50 IKAA COc1ccc(-c2nc3cc(NC(=O)c4cccc(OC(C)C)c4)ccc3o2)cc1Cl 1156817 DYSDBNSORRKSOB-UHFFFAOYSA-N 436.895 6.196 0 50 IKAA O=C(Nc1nnc(CSCc2ccc(F)cc2)s1)Nc1ccc(Cl)cc1Cl 1254858 BTLGJAHCTONGOO-UHFFFAOYSA-N 443.356 6.061 0 50 IKAA COc1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 7059470 CFFDPDSOSCFBFQ-JTHBVZDNSA-N 425.315 6.244 0 50 IKAA COc1ccc(OC)c(Nc2nc(-c3cccc(NC(=O)c4ccccc4)c3)cs2)c1 9010594 RCCHPBDJMDTNRV-UHFFFAOYSA-N 431.517 5.823 0 50 IKAA Cc1cc(-c2nn(-c3ccccc3F)cc2CN2CCN(c3ccccn3)CC2)c(C)s1 11844003 KXEYVFAGHLNOEV-UHFFFAOYSA-N 447.583 5.074 0 50 IKAA CC(C)CC(=O)Nc1ccnn1C1CCN(Cc2ccc(N(C)c3ccccc3)cc2)CC1 12318873 DPSCAIOXHUOKAY-UHFFFAOYSA-N 445.611 5.473 0 50 IKAA Cc1cc(Nc2ccccc2)nc(Nc2ccc(NC(=O)c3ccccc3Cl)cc2)n1 17013565 VJNNQBDSUIVCKB-UHFFFAOYSA-N 429.911 6.178 0 50 IKAA Cc1cccc(Cn2nc(C)c(NC(=O)c3cc4c(C(F)(F)F)nn(C)c4s3)c2C)c1 20616369 ONKFRFVKBMFXOZ-UHFFFAOYSA-N 447.486 5.076 0 50 IKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H]([C@H](C)C(=O)CCC(C)C)[C@@]4(C)CC[C@H]32)C1 36371708 UOYOJYKLYHOIHZ-ZVIKMLOESA-N 442.684 7.139 0 50 IKAA Fc1cccc([C@@H]2Cn3cnc(-c4nc(-c5cccc(C(F)(F)F)c5)no4)c3CO2)c1 263616378 IJCTWSAMYRBZBS-KRWDZBQOSA-N 430.361 5.030 0 50 IKAA O=C(NC[C@@H]1c2ccccc2CCN1CCOc1cccc2ccccc12)[C@@H]1CC=CCC1 1776003526 VULXHEQLAYMTPM-SHQCIBLASA-N 440.587 5.291 0 50 IKAA Cc1ccc(C(C)C)c(O[C@@H](C)C(=O)Oc2ccc(NC(=O)c3cccnc3)cc2C)c1 1875335034 PVAZPSWAGQDNMO-IBGZPJMESA-N 432.520 5.447 0 50 IKAA Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4C[C@H](C)C[C@@H](C)C4)cc3n2)cc1C 650832 JPSBVBPWQQLACR-ZIAGYGMSSA-N 430.474 5.150 0 50 IKAA O=C(Nc1c(C(=O)Nc2ccc(Cl)cc2)cnn1-c1ccccc1)c1cccc(F)c1 752791 DCIIDNRTGZBACN-UHFFFAOYSA-N 434.858 5.169 0 50 IKAA Fc1ccccc1CSc1nnc2c(n1)O[C@H](/C=C/c1ccco1)Nc1ccccc1-2 1121557 OABQDTKYSGVZBF-YVNCXZRQSA-N 432.480 5.407 0 50 IKAA Cc1cc(Br)ccc1NC(=S)NC(=O)C(c1ccccc1)c1ccccc1 2145493 WJPKFFHYAYBHCD-UHFFFAOYSA-N 439.378 5.403 0 50 IKAA O=C(NC1(C(F)(F)F)Oc2cc(Cl)c(Cl)cc2O1)Sc1ccc(Cl)cc1 2689755 YSVNNKZNUWHCFF-UHFFFAOYSA-N 444.645 6.136 0 50 IKAA C[C@H](NC(=O)C1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1)c1ccccc1 4575777 FFOWQDDRXBXZSY-QFIPXVFZSA-N 428.576 5.355 0 50 IKAA CCOc1cc(C(=O)Nc2cccc(Cl)c2N2CCCC2)cc(OCC)c1OCC 10004252 GARRZBKVDLKQJO-UHFFFAOYSA-N 432.948 5.389 0 50 IKAA Cc1ccsc1C(=O)N1CCC(CCC(=O)N2CCC(Cc3ccccc3)CC2)CC1 11700546 WMPBITVQWJGSSB-UHFFFAOYSA-N 438.637 5.170 0 50 IKAA Cc1c(C(=O)N2CCCC[C@H]2c2cccnc2)sc2ncnc(N3CCCCCC3)c12 12573013 BSDXOEHYTNBZJT-IBGZPJMESA-N 435.597 5.143 0 50 IKAA CCn1ncc(CN2CCC[C@@H](C(=O)Nc3cccc(-c4cc5ccccc5[nH]4)c3)C2)c1C 14949064 PZHQTEVQGUAXTM-JOCHJYFZSA-N 441.579 5.210 0 50 IKAA COc1ccc(C(=O)Nc2ccc(C(=O)NCC3(c4ccccc4)CCCC3)cc2)cc1 16361769 CRLNSAHWGLRNNS-UHFFFAOYSA-N 428.532 5.189 0 50 IKAA Cc1ccc(-c2csc(N3N=C(c4ccsc4)C[C@@H]3c3ccc(F)cc3)n2)cc1C 16675822 NCHBIBIZJHSPKR-HSZRJFAPSA-N 433.577 6.983 0 50 IKAA Clc1cc(Cl)c2c(c1)[C@H]1CC(c3ccc4ccccc4c3)=NN1[C@H](c1ccccc1)O2 25577272 BLUZJURWLHNTCL-RSXGOPAZSA-N 445.349 7.389 0 50 IKAA C[C@@]1(Cc2ccc(OC(F)(F)F)cc2)CCCN1C(=O)Nc1ccc(F)c(Cl)c1 1875305561 FFYZMNQWHYEAOQ-IBGZPJMESA-N 430.829 6.007 0 50 IKAA COc1ccc(-n2nc(-c3nc(CCC(C)(C)C)nn3[C@H]3CCSC3)cc2C)cc1 1875347995 DZVZESKRUFUEJY-SFHVURJKSA-N 425.602 5.105 0 50 IKAA COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(NC(=O)Cc2ccccc2)cc1 1070890 GZBFBGBQEXUWRV-UHFFFAOYSA-N 429.303 5.436 0 50 IKAA Cc1ccccc1CN(c1ccc(C(=O)Nc2cccc3ccccc23)cc1)S(C)(=O)=O 1145571 RAKAILHCKXTBSA-UHFFFAOYSA-N 444.556 5.367 0 50 IKAA Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(F)cc4F)cc3N2)cc1 1214240 WLKAGXRBMXBQOS-WMZOPIPTSA-N 436.384 5.382 0 50 IKAA Cc1ccc(OCc2cccc(-c3nc4c5cnn(-c6ccccc6)c5ncn4n3)c2)c(C)c1 2804552 BKMMZUAUAVEOQO-UHFFFAOYSA-N 446.514 5.326 0 50 IKAA CCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Cl)c(Cl)c3)N2C1=O 3127853 TYOQUHHAICNGLI-CTNGQTDRSA-N 442.346 5.553 0 50 IKAA O=C(CCC(=O)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccccc1F)c1ccc(F)cc1 11709086 SYDMDINRFYZSDA-HHHXNRCGSA-N 444.481 5.583 0 50 IKAA CC1=C(C(=O)OC2CCCCCCC2)[C@H](c2ccccc2OCc2ccccc2)NC(=O)N1 12416505 DGQZXZWNTVVIED-VWLOTQADSA-N 448.563 5.550 0 50 IKAA O=C(COc1ccccc1)Nc1ccc(N2CCC(NCCC3=CCCCC3)CC2)cc1 15072135 SRMVPQQNCJNMMB-UHFFFAOYSA-N 433.596 5.153 0 50 IKAA C(=C/Cn1c(-c2ccccc2)nc2ccccc21)\Cn1c(-c2ccccc2)nc2ccccc21 44124703 OEJCPXOQQQATBA-VAWYXSNFSA-N 440.550 6.976 0 50 IKAA C[C@H](NC(=O)c1ccc(Oc2cccc(Cl)c2Cl)cc1)c1nnc2ccccn12 170638542 DBGGHEAQZVWGHO-ZDUSSCGKSA-N 427.291 5.319 0 50 IKAA CCSc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2ccc(F)cc2)cc1 823426698 XSHNBURUSMRSQQ-UHFFFAOYSA-N 431.536 5.720 0 50 IKAA CC(C)C[C@@H](NC(=O)c1cnc(OCc2ccccc2)cn1)c1cccc(C(F)(F)F)c1 1875330458 YKRYLMJHUHOMCR-HXUWFJFHSA-N 443.469 5.592 0 50 IKAA Cc1ccn(-c2cccc(C(=O)OCc3coc(-c4ccc(C(F)(F)F)cc4)n3)c2)n1 1875338275 RHGKYMSNSPVYCU-UHFFFAOYSA-N 427.382 5.212 0 50 IKAA O=C(c1ccc(Br)cc1Oc1ccc(F)cc1)N1CCc2cc(O)ccc2C1 1875342907 MMBSXRGYLRIKMA-UHFFFAOYSA-N 442.284 5.285 0 50 IKAA O=C(Nc1c[nH]c2ccc(Br)cc12)c1ccncc1Nc1cccc(F)c1 2325839825 GLQDBDVRBXKWHB-UHFFFAOYSA-N 425.261 5.460 0 50 IKAA C[C@H]1C[C@@H](n2cc([C@H](NCc3cnc(O)c4ccccc34)C(F)(F)F)cn2)CC[C@H]1C 2325875649 YRSGKZXSWOLUDX-DQTJMLIDSA-N 432.490 5.527 0 50 IKAA O=C(COc1nc(-c2cccs2)cc(C(F)(F)F)n1)Nc1ccc(Cl)cc1Cl 1067839 KRGLSDJGZHTZED-UHFFFAOYSA-N 448.253 5.548 0 50 IKAA COC(=O)c1ccc(C)c(NC(=O)c2cc(-c3ccccn3)nc3ccc(Cl)cc23)c1 1073712 TYGPSXQWJHWPAQ-UHFFFAOYSA-N 431.879 5.298 0 50 IKAA CC1=C(O[C@H](C)C(=O)c2ccc(Br)cc2)C(C)(C)[C@@H](c2ccccc2)OC1=O 1124756 CSTZGNMROXDKTN-QVKFZJNVSA-N 443.337 5.635 0 50 IKAA Cc1cccc(NC(=O)CSc2nc3ccc(NC(=O)c4cccc(C)c4)cc3s2)c1 1143084 USEYSFIATAUXSP-UHFFFAOYSA-N 447.585 5.896 0 50 IKAA O=C(C[C@H](c1ccccc1Cl)[C@@H]1CCCCCCC1=O)c1c(Cl)cccc1Cl 2171715 PSMANHDZVUVACW-DLBZAZTESA-N 437.794 7.543 0 50 IKAA CC(C)(C)c1ccc(C(=O)Nc2ccc(I)cc2C(F)(F)F)cc1 2850354 MKRMPPKVGSNMPC-UHFFFAOYSA-N 447.238 5.860 0 50 IKAA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccccc3Cl)c2C(=O)N2CCCC2)C1 2983930 PNCVNXXMKQGJIV-OAHLLOKOSA-N 445.028 6.041 0 50 IKAA O=C(Nc1ccc(Cl)cn1)c1cc(-c2cccs2)nc2onc(-c3ccccc3)c12 13641224 WYARIDZGCYUBJM-UHFFFAOYSA-N 432.892 5.919 0 50 IKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(C)cc2)cc1OC 25579313 KTJAFMQHTUOKDH-SQJMNOBHSA-N 434.923 5.908 0 50 IKAA CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccco2)N3)C1 101257826 WLNPPJZIDCKHHE-NLOUDPMVSA-N 436.478 5.177 0 50 IKAA CC(c1ccccc1)(c1ccccc1)[Si](c1ccccc1)(c1ccccc1)c1ccccc1 169817518 KTUPZPLJFRWFNY-UHFFFAOYSA-N 440.662 5.702 0 50 IKAA O=C(Nc1ccc(Cl)cc1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccccc1)N2 245295560 HTRCFFPKBBJCFC-PWLKQHPYSA-N 428.963 6.889 0 50 IKAA Cc1onc(-c2ccccc2Cl)c1C(=O)NCc1nccn1CCCc1ccccc1 434372949 MVSZOUMPCGSHFH-UHFFFAOYSA-N 434.927 5.063 0 50 IKAA Cc1cc(C)c2oc(C(=O)NCc3ccc(Oc4ccc(Cl)c(C)c4)cc3)c(C)c2c1 1857800630 MCEZCUCIMGHUKV-UHFFFAOYSA-N 433.935 7.042 0 50 IKAA CC(C)([C@@H](NC(=O)Cc1ccc(Cl)c(Cl)c1)c1ccc(F)c(F)c1)N1CCCC1 1875342231 FTWVTEWQVQARPF-NRFANRHFSA-N 441.349 5.546 0 50 IKAA CCC[C@@H](N[C@@H]1CCN(Cc2ccc(OC)cc2)C1=O)c1ccc(Oc2ccccc2)cc1 2325822241 LREAVCFDCKLAPY-KAYWLYCHSA-N 444.575 5.719 0 50 IKAA Cc1ccc(-c2nnc(SCC(=O)N(C)c3nc4ccc(Cl)c(C)c4s3)o2)cc1 1070235 OWDYWPVCEMNHDP-UHFFFAOYSA-N 444.969 5.372 0 50 IKAA Cc1ccc2oc(-c3cc(NC(=S)NC(=O)c4cccs4)ccc3Cl)nc2c1 1186661 ACKUNFPOWKICFR-UHFFFAOYSA-N 427.938 5.645 0 50 IKAA Cc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(Oc3ccccc3)cc2)o1 2152389 KEVYASCVJMAKJR-BWAHOGKJSA-N 438.483 5.790 0 50 IKAA Cc1cc(Br)ccc1NC(=O)c1cccc(COCC(F)(F)C(F)F)c1 2767208 NEYBBIKECMYYRT-UHFFFAOYSA-N 434.227 5.427 0 50 IKAA Cc1cc(C)c(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)c(C)c1 2882220 BTBQHFPQSCBYMP-UHFFFAOYSA-N 436.577 5.590 0 50 IKAA CCCC1CCC(C2CCC(OC(=O)CC(=O)c3ccc(Br)cc3)CC2)CC1 4020083 NPOSXVFCVGTZOX-UHFFFAOYSA-N 449.429 6.730 0 50 IKAA CCOc1ccccc1CN(CCc1ccc2c(c1)OCO2)Cc1ccc(F)c(F)c1 4489253 YNUJTPYGRSHRKJ-UHFFFAOYSA-N 425.475 5.337 0 50 IKAA O=C(O)c1ccc(-c2nc(-c3ccc4c(c3)C(=O)c3ccccc3-4)c(-c3ccccc3)[nH]2)cc1 6446748 VNWWFYHHRVJWFA-UHFFFAOYSA-N 442.474 6.320 0 50 IKAA CC[C@@H]1CCc2c(sc(NC(=O)c3cc(C)oc3C)c2C(=O)NC2CCCCC2)C1 6489412 IKQVGOMEZVXHBD-MRXNPFEDSA-N 428.598 5.788 0 50 IKAA Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(Oc4ccccc4)cc3)n2C)cc1 9307796 LYCJATRYRCJWGT-UHFFFAOYSA-N 430.533 5.314 0 50 IKAA Cn1c(NC(=O)c2ccccc2NC(=O)c2ccc(Cl)cc2Cl)nc2ccccc21 9434438 JLXSBFMIERLHMH-UHFFFAOYSA-N 439.302 5.385 0 50 IKAA Cc1ccc(C(=O)Nc2ccc(Cl)c(-c3nc4cc(Cl)ccc4o3)c2)c(Cl)c1 9846204 CCOGJUGIPYRFRL-UHFFFAOYSA-N 431.706 7.016 0 50 IKAA Cc1ccccc1-c1cc2c(c(O[C@H]3CCOC3)c1)OCCN(Cc1ccc(F)cc1)C2 12191624 SGEQHOVWNGOVCP-DEOSSOPVSA-N 433.523 5.363 0 50 IKAA COc1ccc(OC)c(-c2nc(CN(C)Cc3cccc(-n4nc(C)cc4C)c3)c(C)o2)c1 12301931 WCZGUZCOOOVXIG-UHFFFAOYSA-N 446.551 5.102 0 50 IKAA Cc1ccccc1[C@@H]1c2[nH]c3ccccc3c2CCN1C(=O)c1cccc(Cn2cccn2)c1 12304395 MWADVORJVGCRHL-MUUNZHRXSA-N 446.554 5.509 0 50 IKAA CC1(C)CC(=O)[C@@H]2[C@H](C1)Nc1ccc3ncccc3c1[C@H]2c1ccc(Br)cc1 12402414 UNOUMYXBWDDTAL-WPYKKVEZSA-N 435.365 5.929 0 50 IKAA COc1ccccc1[C@H]1CC(c2ccc(Cl)cc2)=NN1c1ccc(Cl)c(Cl)c1 13424539 IYAISIXXQHKNIN-OAQYLSRUSA-N 431.750 7.011 0 50 IKAA Fc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4cccs4)=NN32)cc1 13616697 RNVLEJUOJYSRFI-YLJYHZDGSA-N 429.314 5.892 0 50 IKAA CCOC(=O)c1c(NC(=O)c2sc3nc(C)cc(C)c3c2N)sc2c1CC[C@@H](C)C2 13959802 XVYCRZSYTRKLPC-SNVBAGLBSA-N 443.594 5.111 0 50 IKAA C[C@H](C(=O)c1ccccc1)N1CCC(N(C(=O)OCc2ccccc2)c2ccccc2)CC1 16698267 MFTMGXVFBCJAAM-JOCHJYFZSA-N 442.559 5.566 0 50 IKAA in-vitro Cc1ccccc1-n1nnnc1[C@@H](c1ccccc1)N(C)Cc1cccc(C(F)(F)F)c1 22077942 BAXBPOVWBAIAFP-JOCHJYFZSA-N 437.469 5.211 0 50 IKAA CC(=O)O[C@@H]1CC[C@]2(C)C3=C(C=C[C@H]2C1)[C@@H]1CC[C@H]([C@H](C)CCCC(C)C)[C@]1(C)CC3 25550956 FPJXKDXIHYNGKR-WHTVOPNJSA-N 426.685 7.880 0 50 IKAA Clc1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 25577098 KPXCDYNSCDFYFE-AZGAKELHSA-N 445.349 7.389 0 50 IKAA O=C(CSc1nncs1)N1N=C2/C(=C\c3ccccc3)CCC[C@H]2[C@@H]1c1ccccc1 229484950 XQOCFGSSNLCUED-OVAMKNSOSA-N 446.601 5.453 0 50 IKAA COc1ccc(C2=C(Oc3ccc(Cl)cc3Cl)c3ccc(OC)cc3[S@]2=O)cc1 247931131 FUDLKRUDIGYXJQ-GDLZYMKVSA-N 447.339 6.037 0 50 IKAA Cc1ccc2nc(-c3ccc(NC(=O)c4ccc5nnc(C6CC6)n5c4)cc3)sc2c1 1875335776 GMKDQABZECPVFV-UHFFFAOYSA-N 425.517 5.444 0 50 IKAA COc1ccc(C(=O)Oc2ccc3c(=O)c(Oc4ccccc4C(C)C)coc3c2)cc1 954163 ICWXBJBWHZGXCW-UHFFFAOYSA-N 430.456 5.937 0 50 IKAA O=C(NC(=S)N(Cc1ccccc1)Cc1ccccc1)c1ccccc1Br 955202 AXHAKCYFQQAPDO-UHFFFAOYSA-N 439.378 5.166 0 50 IKAA COc1cc(SC)ccc1C(=O)Nc1ccccc1C(=O)Nc1ccccc1Cl 1124767 IQCNZIICYSVODL-UHFFFAOYSA-N 426.925 5.575 0 50 IKAA Cc1cc(OCC(=O)Nc2ccc(NC(=O)c3cccc(Cl)c3)cc2)cc(C)c1Cl 1207792 TUJBQTBICJQXNH-UHFFFAOYSA-N 443.330 5.880 0 50 IKAA O=C(COc1ccc(Cl)cc1Br)Nc1ccc(Nc2ccccc2)cc1 1211663 WYFBVWHWERSUEH-UHFFFAOYSA-N 431.717 5.864 0 50 IKAA CCC(=O)N[C@@H](n1c(SCc2ccccc2)nc2ccccc21)C(Cl)(Cl)Cl 1449316 DOVRFYQRWBBYEV-KRWDZBQOSA-N 442.799 5.724 0 50 IKAA CCOC(=O)c1c(C(=O)OCC)c2c3ccccc3ccn2c1C(=O)c1ccccc1Cl 2544917 BNKPZQSNQNFRCX-UHFFFAOYSA-N 449.890 5.330 0 50 IKAA O=C(CCC(=O)OCC(=O)c1ccc2ccccc2c1)Nc1cccc(C(F)(F)F)c1 2751307 BFDPYCSMPABSGN-UHFFFAOYSA-N 429.394 5.003 0 50 IKAA O=C(CSc1nccc(-c2ccc(Cl)cc2)n1)Nc1c(F)c(F)c(F)c(F)c1F 2806382 DADSULDTXUCHQX-UHFFFAOYSA-N 445.800 5.223 0 50 IKAA Cc1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4ccc(C)c(C)c4)c3)nc2c1 2982168 FGNABBOFKXDBHH-UHFFFAOYSA-N 449.963 6.200 0 50 IKAA CCOC(=O)c1ccc(NC(=O)c2cc(-c3ccncc3)nc3ccc(Cl)cc23)cc1 6386075 FRVYQLNHIQANBG-UHFFFAOYSA-N 431.879 5.379 0 50 IKAA CCOc1cc(CNCc2ccncc2)cc(Br)c1OCc1ccc(F)cc1 8437904 UDOZJWJRQUAFRO-UHFFFAOYSA-N 445.332 5.251 0 50 IKAA CCc1ccc(-c2csc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)O)c2C(=O)OC(C)C)cc1 19634463 VTICAJCFULTFAQ-MSOLQXFVSA-N 441.549 5.148 0 50 IKAA Cc1ccc2occ(CN3CCC[C@H](c4nc(C)ncc4-c4ccc(F)cc4)C3)c(=O)c2c1 20867854 JFNGUBANRJJPOK-FQEVSTJZSA-N 443.522 5.386 0 50 IKAA CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 39289814 HEYPZYMGRBQTOH-BHMAJAPKSA-N 426.729 8.313 0 50 IKAA Cc1cc(C)c(S(=O)(=O)Oc2ccc(Cl)c3cccnc23)cc1Br 170615044 LHSUWFIPOFODET-UHFFFAOYSA-N 426.719 5.035 0 50 IKAA Cc1nc(-c2ccccc2)sc1C(=O)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]21 299754399 JBYMGGHUFOKKPL-MYDTUXCISA-N 433.621 5.154 0 50 IKAA biogenic O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(COc2ccccc2Cl)o1 649017 BWDVGRBLAQOALI-UHFFFAOYSA-N 430.209 6.437 0 50 IKAA COc1ccc(-c2nc(N(C(=O)Cc3ccccc3)c3ccc(OC)cc3)sc2C)cc1 1148881 PDBOGMZKFAQOFR-UHFFFAOYSA-N 444.556 6.043 0 50 IKAA CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1-c1ccc(Cl)cc1Cl 2828737 PJANMNXASAXFOF-UHFFFAOYSA-N 449.407 6.126 0 50 IKAA O=C(NCc1ccccc1)c1ccc(Oc2ccc(C(=O)NCc3ccccc3)cc2)cc1 2870328 ATIVNRPVVXLLPB-UHFFFAOYSA-N 436.511 5.339 0 50 IKAA Cc1cccc(OCC(=O)Nc2ccc(-c3nc4cc(Cl)cc(Cl)c4o3)cc2)c1 2982162 NJFDKRBGNZXHSB-UHFFFAOYSA-N 427.287 6.128 0 50 IKAA O=C(Cn1ccc2c(Cl)cc(Cl)cc2c1=O)NC(c1ccccc1)c1ccccc1 4542437 WFMWCIXHIOTIFN-UHFFFAOYSA-N 437.326 5.214 0 50 IKAA Clc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccccc2)cc1 8426732 PBRBUFIYYBBYBH-RBBKRZOGSA-N 439.740 6.345 0 50 IKAA COc1ccc(CN2CCC(C(=O)Nc3ccc(Oc4cccnc4)cc3)CC2)c(C)c1C 11661974 KHTYYLMIFQDGNX-UHFFFAOYSA-N 445.563 5.350 0 50 IKAA Cc1[nH]c2c(C(=O)N3CCC[C@@H](c4ncncc4-c4ccccc4Cl)C3)cccc2c1C 12167907 LYCMXNXBDJGJAZ-GOSISDBHSA-N 444.966 5.915 0 50 IKAA CCOc1cc(CN2CCC[C@H](CCC(=O)NCc3ccccc3Cl)C2)ccc1OC 12438602 SSTVUCKDVUPLRR-LJQANCHMSA-N 445.003 5.056 0 50 IKAA CC(=O)Nc1cccc(NC(=O)c2cc(-c3cc(C)sc3C)nc3ccc(Cl)cc23)c1 16392615 UWFVAGWGNPMEMS-UHFFFAOYSA-N 449.963 6.444 0 50 IKAA O=C(CCCC(=O)N1CCC(Cc2ccccc2)CC1)N1CCC(Cc2ccccc2)CC1 19645322 SRHVDMITTSKNCH-UHFFFAOYSA-N 446.635 5.119 0 50 IKAA O=C(Nc1cccc(C(F)(F)F)c1)c1cccc2cc(Oc3cc(CO)ncn3)ccc12 114976148 JNLSTLQFDDAULK-UHFFFAOYSA-N 439.393 5.186 0 50 IKAA in-vitro C[C@H]1[C@@H](c2ccc(Cl)cc2)N[C@@H](c2ccc(Cl)cc2)[C@@H](C)[C@]1(O)c1ccc(F)cc1 239287388 CRQSSISIXUBQTB-CGRZDAIDSA-N 444.377 6.678 0 50 IKAA CCCCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(Cl)cc2)cc1 239321928 IXLFEJRZOYVRRZ-AHWVRZQESA-N 432.951 6.761 0 50 IKAA CC(C)Cc1cc(N[C@H](C)[C@H]2CCCCN2C(=O)CC(C2CCC2)C2CCC2)ncn1 1875338250 QTFWTWKMUJFFOO-NTKDMRAZSA-N 426.649 5.463 0 50 IKAA Cc1ccnc(N(C(=O)c2cc3c(s2)CCCC3)C(=O)c2cc3c(s2)CCCC3)c1 624202 ZBCXIGXGPBMBFE-UHFFFAOYSA-N 436.602 5.758 0 50 IKAA Cc1cccc(-n2c(CSc3nc4ccccc4n3C)nc3ccccc3c2=O)c1C 707412 JYDCWDGZLDULLZ-UHFFFAOYSA-N 426.545 5.182 0 50 IKAA Nc1ccc(C(=O)Nc2ccc(Oc3ccc(NC(=O)c4ccc(N)cc4)cc3)cc2)cc1 827834 YMVXUVYGTONMEM-UHFFFAOYSA-N 438.487 5.148 0 50 IKAA CCOC(=O)c1c(NC(=O)c2ccc(OC)c(OC)c2)sc2c1CC[C@@H](C(C)(C)C)C2 1155959 MNTBELBZFGOHEN-OAHLLOKOSA-N 445.581 5.345 0 50 IKAA c1ccc(-c2oc3ncn4nc(-c5cccc6ccccc56)nc4c3c2-c2ccccc2)cc1 2060288 HOLLLCXDYQHORC-UHFFFAOYSA-N 438.490 7.025 0 50 IKAA CCOC(=O)c1c(-c2ccc(C(C)C)cc2)csc1NC(=O)[C@@]1(C)CC1(Cl)Cl 2107729 UNZOIAOHSLVCGD-HXUWFJFHSA-N 440.392 6.238 0 50 IKAA CCOc1ccccc1NC(=O)c1c(NC(=O)CC)sc2c1CC[C@H](C(C)(C)C)C2 2182404 HAAXJACBYLVXRA-HNNXBMFYSA-N 428.598 5.899 0 50 IKAA Cc1ccc(C(=O)N[C@@H](Nc2cccc(C(F)(F)F)c2)C(Cl)(Cl)Cl)cc1 2672792 COSWGVKBUYECPL-OAHLLOKOSA-N 425.665 5.552 0 50 IKAA CCCNC(=O)/C(=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=O)c1ccccc1 2677555 KYMIFPUSDHPUCB-ZHZULCJRSA-N 443.330 5.551 0 50 IKAA O=C(N[C@H](Nc1cccc(C(F)(F)F)c1)C(Cl)(Cl)Cl)c1cccc(Cl)c1 2678274 IJTBHYFHLJWCCA-AWEZNQCLSA-N 446.083 5.897 0 50 IKAA Cc1nn(C[C@H](C)C(=O)Nc2ccccc2Sc2ccccc2)c(C)c1Br 2794224 BBKDRULZOBRQMC-AWEZNQCLSA-N 444.398 5.688 0 50 IKAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cccc(-c2cc3ccccc3oc2=O)c1 2861175 SIVHTQCYBPHQNA-UHFFFAOYSA-N 443.808 6.385 0 50 IKAA CCCCOc1ccc(C(=O)N/C(=C/c2ccco2)C(=O)Nc2ccc(C(C)=O)cc2)cc1 2910645 XJCDFPWDUWKJJZ-JJIBRWJFSA-N 446.503 5.071 0 50 IKAA O=C(Nc1cccc(NC(=O)c2sc3ccccc3c2Cl)c1)c1cccc(Cl)c1 2969531 OVQAWJZTWFYANP-UHFFFAOYSA-N 441.339 6.713 0 50 IKAA O=C(NCCCCc1ccccc1)c1ccc(C(=O)NCCCCc2ccccc2)cc1 4646786 NXFSPHYTIVAMEW-UHFFFAOYSA-N 428.576 5.192 0 50 IKAA O=c1cc2c(nn1-c1ccc(OC(F)(F)F)cc1)c1ccccc1n2Cc1ccccc1 8846841 XBNIWJFFYRDNQF-UHFFFAOYSA-N 435.405 5.287 0 50 IKAA Cc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CSc1nccn1C 8951285 KONRNEJUGOCXEM-UHFFFAOYSA-N 433.649 5.622 0 50 IKAA Cc1ccccc1-c1cc2c(c(O[C@H]3CCOC3)c1)OCCN(Cc1ccccc1Cl)C2 14889419 JSFYSDGSWMZTQC-QHCPKHFHSA-N 449.978 5.878 0 50 IKAA COc1ccc(-c2cc3c(c(OC)c2)OCCN(Cc2cccc(Cl)c2)C3)cc1OC 14991679 XTUIXOYERAGQTM-UHFFFAOYSA-N 439.939 5.427 0 50 IKAA Cc1c(Br)c(Br)c(Cl)c(Br)c1Br 71782739 IJSSJZHRNYGGSA-UHFFFAOYSA-N 442.170 5.698 0 50 IKAA Cc1c(C)c(C)c2c(c1C)c(C(=O)c1cccc3ccccc13)c(C)n2CCC[C@H](C)O 86032878 QOYZUJWRJNRARA-KRWDZBQOSA-N 427.588 6.729 0 50 IKAA Cc1ccc([C@H]2CC(c3cccc(N(C)C)c3)=NN2C(=S)NCc2ccccc2)cc1 225848543 LJEDBKXYXMKNGU-RUZDIDTESA-N 428.605 5.287 0 50 IKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@@]2(C)[C@H]([C@H](C)C(=O)CCC(C)C)CC[C@H]32)C1 254683484 UOYOJYKLYHOIHZ-FFFWHKAYSA-N 442.684 7.139 0 50 IKAA O=C1C[C@@H](c2nc3ccccc3n2Cc2ccc(F)cc2)CN1c1cccc2ccccc12 1122660 UNLQSNSELYRYOO-OAQYLSRUSA-N 435.502 5.897 0 50 IKAA CCc1ccc(NC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)cc1 1137272 HXEZGKUKKPOJRI-UHFFFAOYSA-N 442.968 5.121 0 50 IKAA O=C(CSc1nc2ccccc2o1)Nc1nc(-c2ccccc2)c(-c2ccccc2)o1 1297311 SAYDSZBGVOAUDH-UHFFFAOYSA-N 427.485 5.881 0 50 IKAA CSc1nnc2c(n1)O[C@H](c1ccc(Cl)cc1)Nc1ccc(Br)cc1-2 2882645 HBHBDZBLICSMLL-OAHLLOKOSA-N 435.734 5.180 0 50 IKAA CCCCC(=O)Nc1ccc(NC(=O)c2cccc(OCc3ccccc3)c2)cc1OC 2883327 TVLKQTQLVCNNOM-UHFFFAOYSA-N 432.520 5.655 0 50 IKAA O=C(Nc1cc(F)ccc1F)Sc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl 3086226 BOMCNHPGYGYGGH-UHFFFAOYSA-N 437.509 7.556 0 50 IKAA CCOc1ccc(S(=O)(=O)N[C@H](CC)C23CC4CC(CC(C4)C2)C3)c2ccccc12 4578107 LFZCMAXZQHFDRZ-PSEWHUDHSA-N 427.610 5.512 0 50 IKAA CCCCOc1ccc(C2=CSc3nc(-c4ccccc4)c(Br)n3N2)cc1 5297781 PXAACUINPIQGOF-UHFFFAOYSA-N 442.382 6.139 0 50 IKAA O=C(Nc1ccc(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1)c1ccccc1 8757342 GWODASBXLKJMSZ-UHFFFAOYSA-N 439.558 7.322 0 50 IKAA COc1ccc([C@]23Oc4ccccc4[C@H](c4ccc(C)cc4)[C@H]2C3(Cl)Cl)cc1OC 9008388 LVZMIAHNYYARKX-VXNXHJTFSA-N 441.354 6.236 0 50 IKAA COc1ccc(CN(C(=O)c2cccc(Cl)c2)C2CC2)cc1OCCc1ccccn1 12243555 KZXHPAXVUXQQNY-UHFFFAOYSA-N 436.939 5.170 0 50 IKAA CN(Cc1c(C(=O)N2CCCCCCC2)nc2sccn12)[C@H]1CCCc2ccccc21 12299754 GVPUCQPFZRVBOM-NRFANRHFSA-N 436.625 5.312 0 50 IKAA COC(=O)c1cc(-c2ccc(Cl)cc2)nc2c3c(C4CC4)cc(C(F)(F)F)nc3nn12 13645097 RSTRJQCUULJKKI-UHFFFAOYSA-N 446.816 5.281 0 50 IKAA O=C(c1ccccc1F)N(Cc1cccc(OCCc2ccsc2)c1)C[C@@H]1CCCO1 14967778 CDEMXRJGKGPCCW-QFIPXVFZSA-N 439.552 5.330 0 50 IKAA CC(C)C(=O)N1CCOc2c(cc(-c3csc4ccccc34)cc2O[C@@H]2CCOC2)C1 15008153 KRSANMGBGPTRHF-LJQANCHMSA-N 437.561 5.113 0 50 IKAA O=C(CCc1ccccc1)Nc1ccc(N2CCC(NCCc3cccs3)CC2)cc1 15071061 NIHPXDKBTHBWCF-UHFFFAOYSA-N 433.621 5.121 0 50 IKAA Oc1c(-c2ccccc2)cc2c(c1-c1c(O)c(-c3ccccc3)cc3c1CCCC3)CCCC2 34826104 NQCCAEIQKQKTDR-UHFFFAOYSA-N 446.590 7.856 0 50 IKAA CC[C@H](C)C[C@H](C)C(=O)N1CCCC2(CCN(c3cc(C)nc([C@H](C)CC)n3)CC2)C1 1875338100 NOJCCIBARIAQMJ-HBMCJLEFSA-N 428.665 5.580 0 50 IKAA C[C@](Cc1ccccc1)(NS(=O)(=O)c1cc(F)ccc1C(F)(F)F)c1ccccc1 1875343487 KVNAIMHJLAMIPR-OAQYLSRUSA-N 437.458 5.281 0 50 IKAA CCOP(=O)(N[C@@H](C(Cl)(Cl)Cl)P(=O)(OC(C)C)OC(C)C)OCC 1799795 OYVZKPAMGYEXNU-LLVKDONJSA-N 448.648 5.497 0 50 IKAA O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1cc(Br)ccc1Cl 2056902 GDHUJIZAWWKMEV-UHFFFAOYSA-N 443.753 6.632 0 50 IKAA C[C@]1(c2ccccc2)CC(c2ccccc2)=C[C@](O)(c2ccccc2)[C@@H]1C(=O)c1ccccc1 2287858 WXOFSVGQZXAZRK-IWWXRALLSA-N 444.574 6.819 0 50 IKAA Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1ccc(Cl)cc1)N(Cc1ccc(F)cc1)C3=O 2861413 CJYRVJJGGYMUFV-QHCPKHFHSA-N 447.893 5.948 0 50 IKAA COc1c(C)cccc1C(=O)NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 2890039 WYAGMIPGIJKNEG-UHFFFAOYSA-N 436.377 5.168 0 50 IKAA Cc1ccc(C(=O)N/C(=C\c2ccccc2Cl)C(=O)Nc2ccc(Cl)cc2)cc1 6142315 PPZXBMJIONZCEU-STZFKDTASA-N 425.315 5.711 0 50 IKAA O=C(O)C[C@@H](NC(=O)c1sc2ccccc2c1Cl)c1ccc(OC2CCCC2)cc1 12360142 FFZREBQTNYRWNS-GOSISDBHSA-N 443.952 5.822 0 50 IKAA Cc1ccccc1-c1cnc(-c2ccncc2)nc1[C@@H]1CCCN(C(=O)C2=CCCCC2)C1 14959012 RNXYTCPSXFNESD-HSZRJFAPSA-N 438.575 5.720 0 50 IKAA Cc1cccn2c(CN[C@H]3CCCC[C@@H]3c3ccccc3)c(C(=O)N3CCCCC3)nc12 210439649 FAGCSPOQFFNZPD-PKTZIBPZSA-N 430.596 5.085 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CCC3=C4CC[C@@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]4(C)CC[C@H]32)C1 257356908 LALAQRGFSWBMHR-KIQAXJDPSA-N 442.728 8.350 0 50 IKAA Cc1nc(COc2ccccc2)sc1-c1nc([C@H]2CCCO2)nn1C1CCC(C)CC1 1875348443 QPFPHQVKOMGUSR-OUNSHVDWSA-N 438.597 5.892 0 50 IKAA O=C(NC[C@H]1CN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC12CCC2)C(F)(F)F 2325828295 DEAVOZQITUIZOH-AZUAARDMSA-N 436.905 5.210 0 50 IKAA O=C(NCCc1cccc(C(F)(F)F)c1)Nc1ccc(OCc2cccnc2)c(Cl)c1 2325879187 LIZQOQULLGKTDQ-UHFFFAOYSA-N 449.860 5.697 0 50 IKAA COc1ccc2oc(-c3ccc(C)c(NC(=O)c4ccc(Br)o4)c3)nc2c1 1065217 FZYKCSYBUHSQDY-UHFFFAOYSA-N 427.254 5.420 0 50 IKAA CCOC(=O)c1cc(CC)sc1NC(=O)c1c(-c2c(F)cccc2Cl)noc1C 1111854 ZLEHSJRFRULQRO-UHFFFAOYSA-N 436.892 5.495 0 50 IKAA Cc1cc(C)cc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4[nH]3)ccc2Cl)c1 1119831 MHLKFDINJZZSET-UHFFFAOYSA-N 434.952 5.627 0 50 IKAA CC(=O)Nc1ccc2nc(NC(=O)c3cccc4c(Br)cccc34)sc2c1 1123390 BZSXQHYCBVINLH-UHFFFAOYSA-N 440.322 5.423 0 50 IKAA CC(C)C[C@@H](C(=O)Nc1ccc(Oc2ccccc2)cc1)N1C(=O)c2ccccc2C1=O 1178523 VHRUWOBLLFURFA-QHCPKHFHSA-N 428.488 5.128 0 50 IKAA Cc1csc(-c2cc3ccc(OCc4c(F)c(F)c(F)c(F)c4F)cc3oc2=O)n1 1799154 BZHUMSSMLGBIHU-UHFFFAOYSA-N 439.361 5.499 0 50 IKAA CCCCSc1nc2c(c(=O)n1-c1ccc(C)cc1)C1(CCCCC1)Cc1ccccc1-2 1827732 CNUKQXXRPLTYIQ-UHFFFAOYSA-N 444.644 6.858 0 50 IKAA biogenic OC(c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1)(C(F)(F)F)C(F)(F)F 2072446 ICESJPMAGXLVST-UHFFFAOYSA-N 439.399 6.206 0 50 IKAA COc1cc2c(cc1NC(=O)[C@@H](C)Oc1ccc(Br)cc1)oc1ccccc12 2850502 NWGZACNEXVFILQ-CYBMUJFWSA-N 440.293 5.763 0 50 IKAA COc1ccc(C(=O)N[C@H](Sc2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1 2905457 MRIRDTYIRGDISF-OAHLLOKOSA-N 425.164 5.567 0 50 IKAA in-vivo COc1ccc(-c2csc(N3N=C(c4ccccc4)C[C@H]3c3ccccc3)n2)cc1F 4010031 XUBOXIBPHUMNJX-QHCPKHFHSA-N 429.520 6.314 0 50 IKAA c1ccc(-c2nn(-c3ccccc3)cc2[C@H]2CC(c3cccs3)=NN2c2ccccc2)cc1 12492988 ZVQCRIFHBWPQOM-AREMUKBSSA-N 446.579 6.957 0 50 IKAA COc1ccccc1NC(=O)Nc1ccnn1C1CCN(C[C@H](C)CCC=C(C)C)CC1 12575841 CVNPSRVTZLFGPL-HXUWFJFHSA-N 439.604 5.555 0 50 IKAA COc1c(C)cccc1C(=O)Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1 14273631 OWJLKMWNXJLVCI-UHFFFAOYSA-N 449.982 5.232 0 50 IKAA CN(C)CCC[C@@]1(c2ccccc2)C(=O)N(N(C)Cc2ccc(Cl)cc2)c2ccccc21 31880492 RCHASPWHQQEZMS-MHZLTWQESA-N 448.010 5.362 0 50 IKAA Clc1ccc(C2=NN3[C@H](c4cccc(Cl)c4)Oc4ccc(Cl)cc4[C@H]3C2)cc1 100731120 JWPFNQGFLLGXRP-IRLDBZIGSA-N 429.734 6.889 0 50 IKAA CCOc1ccc(N2C(=O)c3ccc(C(=O)O[C@@H]4C[C@@H](C)CC[C@H]4C(C)C)cc3C2=O)cc1 239030912 COHHINVPZAHRJL-CODAWKSHSA-N 449.547 5.504 0 50 IKAA biogenic CCOc1ccc(C2=NN3[C@@H](C2)c2cccc(OC)c2O[C@H]3c2cccc(Cl)c2)cc1 248247185 MYBLUZCEHSODIU-DHLKQENFSA-N 434.923 5.990 0 50 IKAA CC1=C(C)/C(=C/c2[nH]c([C@@H](C)c3[nH]c(/C=C4/N=CC(C)=C4C)c(C)c3C)c(C)c2C)N=C1 252441327 QDWMWIXQAFTKNS-AJMICUBASA-N 426.608 7.252 0 50 IKAA C[C@]12Cc3cnc4c5c(F)cccc5nn4c3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H]1CC[C@@]2(C)O 334161527 DAWPFPOCBDCGER-MVNFLKBISA-N 447.598 5.730 0 50 IKAA C[C@H](NC[C@H](c1ccccc1)c1c[nH]c2ccccc12)C(=O)Nc1ccc2ccccc2c1 1875253630 GXWASSYFSYIEFC-RXFWQSSRSA-N 433.555 6.070 0 50 IKAA O=C(N[C@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl)c1ccn2ncccc12 2325825135 FZVDWKPMXIRAMY-JOCHJYFZSA-N 438.314 5.095 0 50 IKAA C[C@@H]1CCCN1C(=O)c1ccc(-c2ccc3[nH]c(O)c(-c4cccs4)c(=O)c3c2)cc1 2356148890 YZNPGUHUSDEEQB-OAHLLOKOSA-N 430.529 5.254 0 50 IKAA CCC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(C)c(Cl)c3)C(=O)[C@@H]12 708080 UDGLRUCKYKVVIR-AYIBLLACSA-N 427.931 5.609 0 50 IKAA O=C(Nc1cccc(O)c1)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Cl 825574 QWXPLFGVUFIFHX-UHFFFAOYSA-N 432.789 5.026 0 50 IKAA COc1ccc(NC(=O)c2c(C)c(-c3ccc(Cl)cc3)nc3ccccc23)c(OC)c1 997586 AWTZQQFEGFWQJP-UHFFFAOYSA-N 432.907 6.133 0 50 IKAA Cc1cc(C)c(C)c(OCC(=O)N(Cc2nc(-c3ccccc3)no2)C2CCCCC2)c1 1069484 MNCMRAJQCOMFCN-UHFFFAOYSA-N 433.552 5.402 0 50 IKAA Cc1c(C(=O)NC(=S)Nc2ccc3oc(-c4cccc(F)c4)nc3c2)oc2ccccc12 1175759 QXGFMFPWXYGHGN-UHFFFAOYSA-N 445.475 5.815 0 50 IKAA O=C1CCCc2oc3c(Cl)cc(NS(=O)(=O)c4ccc5ccccc5c4)cc3c21 1207434 OOYOUOKTQOLHMM-UHFFFAOYSA-N 425.893 5.559 0 50 IKAA O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccccc1)N2)N1CCCc2ccccc21 1213004 AWVSYPBCFRZYQT-PXNSSMCTSA-N 426.442 5.136 0 50 IKAA O=C(Sc1ccc(Sc2ccc(SC(=O)c3ccco3)cc2)cc1)c1ccco1 2368516 BFYMODPPPHMGPE-UHFFFAOYSA-N 438.551 6.889 0 50 IKAA Cc1ccccc1NC(=O)Nc1nnc(CCCOc2ccc(Cl)cc2Cl)s1 2977037 XXJRYLSXVZITBM-UHFFFAOYSA-N 437.352 5.809 0 50 IKAA O=C(Nc1nnc(COc2ccc(C3CCCCC3)cc2)s1)Nc1ccccc1F 8856509 NCSJPEBDLJXPED-UHFFFAOYSA-N 426.517 5.948 0 50 IKAA Clc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccco4)=NN32)cc1 9043076 IDRFIYHBCPGZLG-FXAWDEMLSA-N 429.701 5.938 0 50 IKAA O=C(c1cccc(Cl)c1)N1CCC(N(CCc2ccccc2)Cc2ccccc2)CC1 9933422 FDWQBVCMFJNQLP-UHFFFAOYSA-N 432.995 5.690 0 50 IKAA Cc1ccccc1[C@@H]1c2[nH]c3ccccc3c2CCN1C(=O)c1c(C)nc2sccn12 11663931 OMFALECCUUOHAS-HSZRJFAPSA-N 426.545 5.282 0 50 IKAA COc1ccc([C@H]2CC(c3ccccc3)=NN2c2c(F)c(F)c(F)c(F)c2F)c(OC)c1 12419981 DHKUDHMOZCNDHR-MRXNPFEDSA-N 448.391 5.755 0 50 IKAA COc1cccc(-c2nc3c(OC)ccc(OC)c3cc2CN[C@@H](C)c2cccs2)c1 64002434 QKILCHVJMQUPEX-INIZCTEOSA-N 434.561 5.840 0 50 IKAA CCN(CCCC[C@@]1(c2ccccc2)C(=O)N(N(C)C)c2ccccc21)Cc1ccccc1 71767308 YFZFZPFFJRSSNM-LJAQVGFWSA-N 441.619 5.488 0 50 IKAA COc1cccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(Cl)cc5)coc4c32)c1 253410297 NEAQKEYQXPADDA-QGZVFWFLSA-N 448.858 5.269 0 50 IKAA biogenic Cn1c(-c2ccc(Cl)c(Cl)c2)cn(CC(=O)c2ccc(Cl)c(Cl)c2)c1=N 334157594 QEAWPPQZJCAPIB-UHFFFAOYSA-N 429.134 5.470 0 50 IKAA O=C1c2ccc(Br)cc2C(=O)N1c1ccc(Oc2ccc(Cl)cc2)cc1 704598 FRUNVFGFHOEDNL-UHFFFAOYSA-N 428.669 5.695 0 50 IKAA CC1(C)C(=O)[C@@](C)(CC(=O)c2ccc(F)cc2)C(=O)O[C@H]1c1ccc(Br)cc1 720409 UHZJZPLJWGIJRO-PGRDOPGGSA-N 447.300 5.061 0 50 IKAA O=C(c1ccc(I)cc1)N(Cc1ccccc1)Cc1ccccc1 1051601 QSCZJIVDXMUONV-UHFFFAOYSA-N 427.285 5.134 0 50 IKAA CC(=O)c1ccc(NC(=O)c2ccc3nc(-c4ccccn4)c(-c4ccccn4)nc3c2)cc1 1160626 LAUOGLJQZHWFDA-UHFFFAOYSA-N 445.482 5.209 0 50 IKAA Clc1ccc(Cc2noc(-c3ccc(I)cc3)n2)c(Cl)c1 2962709 KWBNGSRPUXVMAS-UHFFFAOYSA-N 431.060 5.239 0 50 IKAA O=C(CCCCC(=O)N(c1ccccc1)c1ccccc1)N(c1ccccc1)c1ccccc1 2995985 IODJGEICYXOUJV-UHFFFAOYSA-N 448.566 7.277 0 50 IKAA Cc1ccc(-n2ncc3c2CC(C)(C)C[C@H]3NCc2ccc(Oc3ncccn3)cc2)cc1 11711349 FTRJRMNKXZXXBD-XMMPIXPASA-N 439.563 5.566 0 50 IKAA Cc1ccccc1-c1cccc(CN2CCC3(CC2)C[C@H]3C(=O)NCc2cccs2)c1 12133047 QIJHGXYCINTWFM-VWLOTQADSA-N 430.617 5.642 0 50 IKAA Cc1cc2c(c(-c3ccc4nc(C)ccc4c3)c1)O[C@@H](CNC(=O)CCC(F)(F)F)C2 12134395 GWZLPOKVBOUWTA-LJQANCHMSA-N 428.454 5.281 0 50 IKAA Clc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(Cl)cc2)cc1 12192623 MNTOXBCAZXVFPE-IFMALSPDSA-N 429.734 6.889 0 50 IKAA Cc1ccc(-c2nn(-c3cccc(F)c3)cc2CN2CCC(OCc3ccccn3)CC2)o1 12308603 USGIOTPROWJINU-UHFFFAOYSA-N 446.526 5.156 0 50 IKAA c1cnc2c(c1)nc(C1CCCCC1)n2C1CCN(Cc2ccc3c(c2)OCCO3)CC1 12508555 JCPYEZZTADJIQJ-UHFFFAOYSA-N 432.568 5.087 0 50 IKAA COc1ccc(-c2cc(C(F)(F)F)n3nc(-c4nc(-c5ccccc5)no4)cc3n2)cc1 13643111 ZUCWMTRAMZPAKX-UHFFFAOYSA-N 437.381 5.141 0 50 IKAA O=c1c2ccccc2nc(SCc2cccc(F)c2)n1-c1cccc(C(F)(F)F)c1 16381813 LFKOBVVTRUOKHJ-UHFFFAOYSA-N 430.426 5.836 0 50 IKAA O=C(c1cc(-c2ccc(F)cc2)on1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20137388 AOOBPGMQYNYYNV-UHFFFAOYSA-N 441.506 5.028 0 50 IKAA CC(C)c1ccc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(C[C@H]4CCCO4)c3n2)cc1 20603281 MROCQKONDUBELQ-OAHLLOKOSA-N 449.498 5.442 0 50 IKAA COc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccco4)=NN32)cc1 25573017 FBDDEIZUBZCXNE-GHTZIAJQSA-N 425.282 5.293 0 50 IKAA O=C(OCc1ccccc1)c1cc(OCc2ccccc2)c(OCc2ccccc2)cn1 49587145 NNVNDLCNXISESU-UHFFFAOYSA-N 425.484 5.597 0 50 IKAA CCCC[C@H](CC)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 71789417 ZDFZWZGIGKUBRA-AWEZNQCLSA-N 437.219 7.536 0 50 IKAA in-vitro COc1cc([C@@H]2[C@@H]3CCCC[C@@]3(O)CCN2C(=O)/C=C/c2ccc(C(C)C)cc2)ccc1O 226420774 HORBLPIYENOYJM-GEUSISJESA-N 449.591 5.432 0 50 IKAA CC(=O)O[C@@H]1CC[C@]2(C)C3=C(C=C[C@H]2C1)[C@@H]1CC[C@@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC3 257348445 FPJXKDXIHYNGKR-HIXJDCRISA-N 426.685 7.880 0 50 IKAA O=C(NCc1ccc(C(F)(F)F)c(C(=O)O)c1)c1ccc(-c2cccc(Cl)c2)cn1 1875319976 AVGYABZXXLKRIE-UHFFFAOYSA-N 434.801 5.049 0 50 IKAA O=C(NC(=S)Nc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1)c1ccccc1 861583 VGFQRKMUAFXQHY-UHFFFAOYSA-N 444.343 5.373 0 50 IKAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(NC(=O)Cc2ccccc2)cc1 1116868 VCSRDQQILYNXEM-OAHLLOKOSA-N 443.330 5.581 0 50 IKAA CC1=C(O[C@@H](C)C(=O)c2ccc(Br)cc2)C(C)(C)[C@@H](c2ccccc2)OC1=O 1124752 CSTZGNMROXDKTN-YCRPNKLZSA-N 443.337 5.635 0 50 IKAA CCC(=O)Nc1ccc(-c2nnc(SCc3cccc(Br)c3)n2CC)cc1 1128283 BZEQSQFHKCHARL-UHFFFAOYSA-N 445.386 5.368 0 50 IKAA Cc1c(C(=O)NC(=S)Nc2ccc3oc(-c4cccnc4)nc3c2)oc2ccccc12 1177992 NACFRXVBMNSUCN-UHFFFAOYSA-N 428.473 5.071 0 50 IKAA Cc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4ccccc4s3)c2)cc1 2122058 LRCUEDGPQOYTOH-UHFFFAOYSA-N 437.977 6.052 0 50 IKAA COc1cc(/C=C/c2nc3ccccc3c(=O)n2-c2c(Cl)cccc2Cl)ccc1O 9427666 HZIYMHHYNUGNGN-ZRDIBKRKSA-N 439.298 5.577 0 50 IKAA O=C(Nc1ccccc1Oc1cccnc1)[C@@H]1CCCN(Cc2c[nH]c3ccccc23)C1 12319486 YYAZMAVVEBQKAZ-LJQANCHMSA-N 426.520 5.206 0 50 IKAA O=C(c1ccc(Cl)cc1OC1CCN(Cc2ccccc2F)CC1)N1CCCCC1 12432750 LCTNPZVTLGIKMH-UHFFFAOYSA-N 430.951 5.149 0 50 IKAA COc1cccc(-c2nc(CN3CCC[C@H](c4ccc(Cl)cc4)C3)c(C)o2)c1OC 20780072 KHFSRTWDATXEKC-SFHVURJKSA-N 426.944 5.700 0 50 IKAA COc1c2c(c(OC)c3ccccc13)[C@H]1O[C@H]2[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]12 104229087 BPGDPTLAGQOQTD-DGFSMYTKSA-N 432.519 6.506 0 50 IKAA C[C@]1(O)c2ccccc2[C@]2(O)[C@@H]1[C@H](c1ccccc1)[C@H](c1ccccc1)[C@@]2(O)c1ccccc1 247999573 FDVCVRVOUODMNO-FGSUXHBTSA-N 448.562 5.181 0 50 IKAA O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)c1ccc(Cl)cc1Cl 1123531 GDLRPSPDLSPUHD-UHFFFAOYSA-N 441.343 5.611 0 50 IKAA O=C(C[C@@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21)c1ccc(Cl)cc1 1170402 JUECCRJPDVSADK-QHCPKHFHSA-N 426.299 5.001 0 50 IKAA CC(C)C[C@H](C(=O)Nc1ccccc1Cl)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 1176056 ACLDRWOHNQTWPV-QGZVFWFLSA-N 439.726 5.296 0 50 IKAA CCOc1ccccc1NC(=O)c1c(NC(=O)c2cccs2)sc2c1CC[C@@H](C)C2 1213799 WKUPCASHXKSZLQ-CQSZACIVSA-N 440.590 5.838 0 50 IKAA Cc1cc(-c2nc3ncccc3o2)ccc1NC(=O)c1ccc(-c2cccc(Cl)c2)o1 1431967 HZVBEPAQPIUDGY-UHFFFAOYSA-N 429.863 6.364 0 50 IKAA CCc1ccc(NC(=O)CSc2nnc(SCc3ccc(Cl)cc3)s2)cc1 1771307 ZBDWTCQKFVEWDH-UHFFFAOYSA-N 436.027 5.777 0 50 IKAA O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1sc2ccccc2c1Cl 1779611 QHTXCUAMMKDWFI-UHFFFAOYSA-N 449.966 5.064 0 50 IKAA CCOC(=O)c1c(-c2ccccc2)oc2cc(Br)c(OC(=O)C(C)(C)C)cc12 1799018 FALIZLYMQPASNI-UHFFFAOYSA-N 445.309 5.991 0 50 IKAA biogenic CCc1ccc(-c2cc(C(=O)O[C@H](CC)C(=O)c3ccccc3)c3cc(C)ccc3n2)cc1 2079475 PWQFSFARZPCUQH-HHHXNRCGSA-N 437.539 6.591 0 50 IKAA Cc1cccc(CSc2nc3ccccc3c(=O)n2CCCn2cc(Cl)c(C)n2)c1 2733798 JPHUOODKJTXXNP-UHFFFAOYSA-N 438.984 5.246 0 50 IKAA CC[C@H](C)c1ccc(-c2csc(NC(=O)c3ccoc3C)c2C(=O)OC(C)C)cc1 2761966 DVRDAJBCPSJGMU-HNNXBMFYSA-N 425.550 6.648 0 50 IKAA CCCCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3cccc(Cl)c3Cl)N2C1=O 4012443 WLAARRZSMUKBKP-RXVVDRJESA-N 442.346 5.553 0 50 IKAA COC(=O)[C@H](C)Oc1ccc2c(=O)c(Oc3cc(C)ccc3C)c(C(F)(F)F)oc2c1 6162892 DXLHQYRGYGXGGO-ZDUSSCGKSA-N 436.382 5.161 0 50 IKAA O=C(c1ccc(-c2cccc(F)c2)cc1)N(Cc1cccc(OC[C@@H]2CCCO2)c1)C1CC1 11880804 LZSBDGFUIHOQRK-MHZLTWQESA-N 445.534 5.855 0 50 IKAA COc1ccc(C(=O)N2CCC(C(=O)Nc3cccc(-c4cccc(Cl)c4)c3)CC2)o1 12199055 KYABISLEIWQPRV-UHFFFAOYSA-N 438.911 5.100 0 50 IKAA CC(C)(C)c1ccc(CN2CCN(C(=O)Nc3cccc(Br)c3)CC2)cc1 13322801 ZCDHQKUJRCNXPA-UHFFFAOYSA-N 430.390 5.096 0 50 IKAA COc1ccc(-c2nc(CN3CCc4c([nH]c5ccccc45)[C@@H]3C(C)C)c(C)o2)c(OC)c1 14965730 QEPVZRWWHNYRAQ-SANMLTNESA-N 445.563 5.904 0 50 IKAA O=C(Nc1ccccc1)Nc1ccc(-c2ccc(C(=O)[C@@H]3CCC[C@H]3C(=O)O)cc2)cc1 14974393 BOZRFEQDOFSZBV-DHIUTWEWSA-N 428.488 5.681 0 50 IKAA in-vivo C[C@@H](CNC(=O)c1cccc2ccccc12)Oc1cccc(CN(C)Cc2ccsc2)c1 20208881 YUNLPSXNCPEEJK-FQEVSTJZSA-N 444.600 5.731 0 50 IKAA Cc1nc(-c2cccnc2)sc1C(=O)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1 20606919 MTZDTBHVGYFJPC-UHFFFAOYSA-N 436.606 5.690 0 50 IKAA O=C(Nc1ccc2c(c1)OCO2)c1cnn2c(-c3ccccc3)cc(-c3ccccc3)nc12 22108785 ZAUFWGARBKQFEA-UHFFFAOYSA-N 434.455 5.044 0 50 IKAA Cc1cc(/C=C2/C(=O)N(C3CCCCCC3)C(=O)N=C2O)c(C)n1-c1ccc(Cl)cc1 34380368 IRUKINRFZLQEAK-KGENOOAVSA-N 439.943 5.772 0 50 IKAA O=C(O)/C=C/c1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(Br)c1 226341405 DIVXPJHJVYDAJG-DAFODLJHSA-N 436.516 6.086 0 50 IKAA O=C([C@@H]1C[C@H]1c1c(F)cccc1F)N1CCC(O)(c2ccc(-c3ccccc3)cc2)CC1 787674849 VBMLPOWUUFQKHD-FGZHOGPDSA-N 433.498 5.246 0 50 IKAA CC(C)c1ccc(S(=O)(=O)Nc2nc([C@@H]3CCC[C@@H](C(F)(F)F)C3)cs2)cc1 2325867409 VHWAYXCQXSZWMY-HUUCEWRRSA-N 432.533 5.903 0 50 IKAA Cc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4s3)c2C)c(C)c1 1839174 FQGFYCZAJFSXMW-UHFFFAOYSA-N 431.586 6.015 0 50 IKAA Cc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2cccs2)N2NC=NC2=N3)cc1 2252979 HVIDBYNCYALGIW-YADHBBJMSA-N 432.936 5.514 0 50 IKAA CCCCc1ccc(NC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)cc1 2858491 TUVZOVZWJLZFMY-UHFFFAOYSA-N 436.577 5.248 0 50 IKAA Cc1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(C)cc4)cc3)cc2)cc1 3129763 PBDPXVISTDPTFU-UHFFFAOYSA-N 430.525 6.721 0 50 IKAA COc1cc2c(cc1NC(=O)c1cc(-c3ccccn3)nc3ccccc13)oc1ccccc12 6181528 FUZJXOCIHFYWEG-UHFFFAOYSA-N 445.478 6.457 0 50 IKAA O=C(c1cc(Br)ccc1Cl)N1CCN(c2cccc(C(F)(F)F)c2)CC1 8450832 JLHZXWJIFIYQAB-UHFFFAOYSA-N 447.682 5.084 0 50 IKAA COc1ccc(CN(C(=O)/C=C/c2cccc(F)c2)C2CC2)cc1OCc1ccncc1 11790686 FHYQNXVUZCQSKW-UXBLZVDNSA-N 432.495 5.013 0 50 IKAA COc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)c3ccc4oc(C)cc4c3)C2)c(C)c1 15069223 LIDZDESWRSUGOB-IBGZPJMESA-N 434.536 5.329 0 50 IKAA COc1cc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2cccc3nccnc23)ccc1F 23339941 FBOUNCXRBXMTDX-MHZLTWQESA-N 438.506 5.407 0 50 IKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2cccs2)cc1 25576560 ZJYRRBQMBRDXAG-WIYYLYMNSA-N 431.344 6.306 0 50 IKAA NC1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 145112442 XKHXPTSUVPZYDW-UHFFFAOYSA-N 425.939 5.230 0 50 IKAA Cc1csc(N2CCC(C(=O)Nc3nc(-c4ccccc4)c(C(C)C)s3)CC2)n1 170606405 VZKIRJRAKPAYOV-UHFFFAOYSA-N 426.611 5.554 0 50 IKAA CCc1ccc(N2C(=O)[C@H]3[C@@H](c4cccc5ccccc45)N(c4ccccc4)O[C@H]3C2=O)cc1 229955310 SDKLWRWAVXGWGH-OYUWMTPXSA-N 448.522 5.453 0 50 IKAA CCCCCN(Cc1ccc(Cl)cc1)C(=O)CCCn1ccc2cc(Cl)ccc21 2325869290 HCNPYUMKFMYFAH-UHFFFAOYSA-N 431.407 6.947 0 50 IKAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccccc1C(=O)Nc1ccccc1 671394 GMNWNSBQXGWFMW-CQSZACIVSA-N 429.303 5.652 0 50 IKAA CC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1cccc3ccccc13)c1ccccc12 1117229 YXMRKBHKOXEHQG-UHFFFAOYSA-N 429.497 6.051 0 50 IKAA O=C(COc1ccc(N2C(=O)c3ccccc3C2=O)cc1)c1ccc(-c2ccccc2)cc1 1154529 NRFJCOSFCGOYPB-UHFFFAOYSA-N 433.463 5.416 0 50 IKAA O=C(Nc1c(C(=O)Nc2cccc3ccccc23)cnn1-c1ccccc1)c1ccccc1 2756158 QPMSAPKLSVYSHD-UHFFFAOYSA-N 432.483 5.530 0 50 IKAA CC(C)OC(=O)c1ccc(COC(=O)c2ccc(-c3nnc(-c4ccccc4)o3)cc2)cc1 2845247 WMACWZCDWPEKFN-UHFFFAOYSA-N 442.471 5.326 0 50 IKAA Cc1ccc(-n2c(SCC(=O)Nc3ccccc3F)nnc2-c2ccccc2O)c(C)c1 2885402 ZLSYNFUARSUJRE-UHFFFAOYSA-N 448.523 5.127 0 50 IKAA COc1ccc(Br)cc1/C=C/C(=O)Nc1cccc(-c2nc3ccccc3o2)c1 2972810 KJLPQHJIFQCGIR-FMIVXFBMSA-N 449.304 5.918 0 50 IKAA Cn1nc(-c2ccc(OCc3ccccc3)cc2O)c(Oc2ccccc2)c1C(F)(F)F 3213199 JSCHWDFVVMEXNR-UHFFFAOYSA-N 440.421 6.183 0 50 IKAA CCCC[C@@H](CC)COC(=O)CCCCCCCCC(=O)OC[C@H](CC)CCCC 4521838 VJHINFRRDQUWOJ-DNQXCXABSA-N 426.682 7.626 0 50 IKAA biogenic,in-vitro COc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)c3ccc(F)cc3Cl)C2)c(C)c1 12074694 LOAGLJYGZTWQDQ-INIZCTEOSA-N 432.923 5.067 0 50 IKAA CC(C)C(=O)N1CCOc2c(cc(-c3cccc(Cl)c3)cc2OCc2ccco2)C1 15070917 WVWUDEDNWKUPQL-UHFFFAOYSA-N 425.912 5.556 0 50 IKAA CC(=O)Nc1ccc(CN2CCc3c([nH]c4ccccc34)[C@@H]2c2cc(F)ccc2F)cc1 20601515 UCIWLRAQAFZJPL-SANMLTNESA-N 431.486 5.552 0 50 IKAA Fc1ccc(C2=NN3[C@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2ccc(Cl)cc2)cc1 25583588 YJHUQNHKBJRDNA-IFMALSPDSA-N 447.724 7.028 0 50 IKAA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1c1ccc(Oc2ccc(-c3ccccc3)cc2)cc1 239164985 NHCHWNYBGKLJJE-VYLWARHZSA-N 433.507 5.703 0 50 IKAA C[C@@H]1CCCC(=O)CCCC=Cc2cc3c(c(O)c2C(=O)O1)[C@@H](c1ccccc1)CC(=O)O3 254520836 OUITXBPQJQRTKX-DYESRHJHSA-N 448.515 5.315 0 50 IKAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](OC(C)=O)CC[C@@]4(C)C3=CC[C@@]21C 254857534 CWNZOPLFCKPLLI-JJFJYIRVSA-N 428.613 6.007 0 50 IKAA COc1cc(Br)ccc1[C@H]1CCCN1c1nc2cc(F)c(F)cc2s1 1875307979 XZNUFNXDMQJZJU-OAHLLOKOSA-N 425.298 5.687 0 50 IKAA CCc1ccccc1NC(=O)/C=C/c1c(C)nn(Cc2cccc3ccccc23)c1Cl 1875390361 IOERHKWWNFFQHE-FOCLMDBBSA-N 429.951 6.261 0 50 IKAA CCOc1ccccc1NC(=O)c1ccc(OCC(=O)Nc2c(CC)cccc2CC)cc1 954926 JBQXPGSONXXATG-UHFFFAOYSA-N 446.547 5.480 0 50 IKAA COc1cc(NC(=O)C(Cl)(Cl)Cl)ccc1NC(=O)c1cc2ccccc2o1 1143302 CPZOXYPARIPBOP-UHFFFAOYSA-N 427.671 5.002 0 50 IKAA O=C(Nc1ccc(NC(=S)NC(=O)c2ccccc2Cl)cc1)c1cccc(Cl)c1 1176775 VSZHBNLHAARDDB-UHFFFAOYSA-N 444.343 5.373 0 50 IKAA COc1cc(OC)c(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cc1Cl 1192051 WPTBCMALCSGSKP-UHFFFAOYSA-N 441.698 5.880 0 50 IKAA CSc1nnc2c(n1)O[C@@H](c1ccc(C(C)C)cc1)Nc1ccc(Br)cc1-2 2073704 DFBVLBHKBFTSJY-SFHVURJKSA-N 443.370 5.650 0 50 IKAA O=C(C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21)c1ccc(Cl)s1 2840700 SFLNXGMTTWLEJF-OAQYLSRUSA-N 432.328 5.062 0 50 IKAA Cc1c(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)cccc1-c1nc2ccccc2o1 2849767 NTPBLVGRZXAXER-CQSZACIVSA-N 441.314 6.516 0 50 IKAA O=S(=O)(NSc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)c1ccccc1 3121643 AKQNJXOVPJULNN-UHFFFAOYSA-N 437.584 5.939 0 50 IKAA CSc1ccc(CN2CC[C@H]3[C@H](CCC(=O)N3Cc3ccc(C(F)(F)F)cc3)C2)cc1 12244487 MVQGDRAPHATWSW-KNQAVFIVSA-N 448.554 5.440 0 50 IKAA COc1cccc(-c2ccccc2NC(=O)C2CCN(Cc3cc(F)ccc3F)CC2)c1 12443076 GKRMMTNIXGMASN-UHFFFAOYSA-N 436.502 5.491 0 50 IKAA Clc1ccc(-c2nn3c(-c4ccccc4Br)nnc3s2)c(Cl)c1 16401030 GSUJOESIDJTKGW-UHFFFAOYSA-N 426.126 5.589 0 50 IKAA C[C@@H]1CCN(C(=O)c2cc3nc(-c4ccccc4)cc(C(F)(F)F)n3n2)[C@@H]2CCCC[C@@H]12 16426168 PXTKIPXFRAYYAB-OXFYSEKESA-N 442.485 5.456 0 50 IKAA Cc1ccc2c(c1)c1c3n2CCN(C[C@H](O)c2ccc(Br)cc2)[C@@H]3CCC1 19595348 ZMUNWOYASSHYBX-YADHBBJMSA-N 425.370 5.139 0 50 IKAA biogenic CCC[C@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccc(OC)c(OC)c3)=NN12 19879299 LCPAFNONMKQDRC-DYESRHJHSA-N 431.330 5.136 0 50 IKAA COc1ccc(Br)cc1/C=C/C(=O)Nc1cccc(Br)c1C 25539915 PZVQHEZTACHUMV-RMKNXTFCSA-N 425.120 5.181 0 50 IKAA CC(=O)N1N=C(c2cccc(C)c2)C[C@H]1c1cn(-c2ccccc2)nc1-c1ccsc1 170614227 NGKRKGAYUAWVBN-DEOSSOPVSA-N 426.545 5.607 0 50 IKAA Cc1c(C(=O)N2CCC[C@@H](C)C2)sc2ncnc(NCCc3c[nH]c4ccccc34)c12 299757561 GYHGAMJKZUNWLT-OAHLLOKOSA-N 433.581 5.008 0 50 IKAA C[C@@H](c1ccccc1Cl)N(C)C(=O)c1cccc(S(=O)(=O)Nc2ccccc2F)c1 498492881 HNHFJHTWNLRMJD-HNNXBMFYSA-N 446.931 5.113 0 50 IKAA CCCOc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2ccccc2F)cc1 822982571 JHCHTGDRCRJEIH-UHFFFAOYSA-N 429.495 5.397 0 50 IKAA CC(C)(C)OCc1nc(-c2cnc3c(Cl)cccn23)n(Cc2ccc3ccccc3c2)n1 1875348410 PUFMIDPAOWXQQA-UHFFFAOYSA-N 445.954 5.763 0 50 IKAA COc1ccc(NC(=O)c2cc(-c3ccccc3)nc3c(C)c(Cl)ccc23)c(OC)c1 993238 SABLLDXKFGUAJE-UHFFFAOYSA-N 432.907 6.133 0 50 IKAA COc1ccc(CN(C(C)=O)c2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1OC 1004328 XEBJLJRSACZDDM-UHFFFAOYSA-N 432.545 5.842 0 50 IKAA Cc1cc(OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c(C)cc1Br 1066845 GMACNKCZTBZVMW-UHFFFAOYSA-N 436.655 5.756 0 50 IKAA Clc1ccccc1CSc1nnc2c(n1)O[C@@H](c1ccncc1)Nc1ccccc1-2 1121791 DMLKKGLYLJIEIX-FQEVSTJZSA-N 433.924 5.382 0 50 IKAA CC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=S)NC(=O)c3cccs3)cc2)cc1 1176821 SPOBIDSTDZEFKC-UHFFFAOYSA-N 437.590 5.425 0 50 IKAA CCCCc1ccc(NC(=O)c2ccc(OCC(=O)Nc3ccccc3OC)cc2)cc1 1788394 DGKDLVBLZYGFLC-UHFFFAOYSA-N 432.520 5.308 0 50 IKAA CCCOc1ccc(-c2cc(C(=O)Nc3ccccc3C(N)=O)c3ccccc3n2)cc1 2103221 XHDRBDVMYMQHMX-UHFFFAOYSA-N 425.488 5.042 0 50 IKAA O=C(N[C@@H](Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl)c1ccccc1 2271446 YJIPAZZRFCUOGY-CQSZACIVSA-N 446.083 5.897 0 50 IKAA CCCCOc1c(Cl)cc(/C=C2\N=C(c3cccc4ccccc34)OC2=O)cc1OCC 2753065 JHNHBXHNVLJYJV-JCMHNJIXSA-N 449.934 6.415 0 50 IKAA O=C(Oc1cccc(NC(=O)c2ccccc2Cl)c1)c1ccc(-c2ccccc2)cc1 2756233 VHETUTJOJLNRPY-UHFFFAOYSA-N 427.887 6.479 0 50 IKAA COc1ccc2oc(-c3cccc(NC(=O)C(c4ccccc4)c4ccccc4)c3)nc2c1 2862172 IZUYDWHANMHXBC-UHFFFAOYSA-N 434.495 6.274 0 50 IKAA Cc1ccc(NC(=O)N(CC(C)C)CC(C)C)cc1NC(=O)N(CC(C)C)CC(C)C 4776152 UPJHJRFUKICDLK-UHFFFAOYSA-N 432.653 6.287 0 50 IKAA O=C(Nc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1)c1ccc(-c2ccccc2)cc1 9553375 GTUFQAMFVIKHGG-UHFFFAOYSA-N 436.467 5.556 0 50 IKAA CCOc1ccc(NC(=O)[C@@H](NC(=O)C2CCCCC2)C23CC4CC(CC(C4)C2)C3)cc1 9909584 YJEQDFGLTOGVHW-WMHJFFNYSA-N 438.612 5.305 0 50 IKAA O=C(c1ccc(OC2CCN(Cc3ccc(F)cc3Cl)CC2)cc1)N1CCCCC1 12056341 PRTXGWIGFIOHEK-UHFFFAOYSA-N 430.951 5.149 0 50 IKAA O=C(NC[C@@H]1CCCN(C(=O)c2ccc3[nH]ccc3c2)C1)c1ccc(-c2ccccc2)cc1 12302490 AEFZIMPUKWTKED-FQEVSTJZSA-N 437.543 5.117 0 50 IKAA C[C@@H](NC(=O)CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1)c1ccc(F)cc1 12302504 YUYNMRYVEDOIKA-OAHLLOKOSA-N 427.907 5.142 0 50 IKAA CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)Nc2ccc(Cl)cc2)cc1 16156127 HCXNFNSWADKBFH-UHFFFAOYSA-N 449.359 5.212 0 50 IKAA CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc(I)cc1F 74938058 JRHSLZWZSXOYMV-UHFFFAOYSA-N 437.249 5.107 0 50 IKAA CCOc1cccc2cc([C@@H]3CC(c4cccc(OC)c4)=NN3C(=O)CC)c(Cl)nc12 170612429 IZOHVDQNWZFFNN-FQEVSTJZSA-N 437.927 5.383 0 50 IKAA O=C(Nc1cccc(C(=O)Nc2ccccc2Cl)c1)c1ccc(Br)cc1 694543 RHWABMNHDYLUNJ-UHFFFAOYSA-N 429.701 5.607 0 50 IKAA Cc1cccc(NC(=O)c2ccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)cc2)c1C 955515 QBBZDCVFUMCMDK-UHFFFAOYSA-N 442.437 5.592 0 50 IKAA COc1cc(Cl)c(C)cc1NC(=O)COc1ccc(C(C)C)cc1Br 1143916 LFKHPDBBUHZVNN-UHFFFAOYSA-N 426.738 5.560 0 50 IKAA Cc1ccc2c(c1)c1c3n2CCN(C(=O)c2c(-c4ccccc4Cl)noc2C)[C@H]3CCC1 1156237 ZKXJRGCVLZQYAC-QFIPXVFZSA-N 445.950 6.100 0 50 IKAA COc1ccc([C@@H](Nc2ccccc2)P(=O)(OCC(C)C)OCC(C)C)cc1OC 1767448 LOLTYUHMRNYZGA-QHCPKHFHSA-N 435.501 6.353 0 50 IKAA COc1ccc(C(=O)[C@H](OC(=O)c2ccc3c(c2)-c2ccccc2C3=O)c2ccccc2)cc1 2078583 POFRBVVRPKTVRN-MUUNZHRXSA-N 448.474 5.688 0 50 IKAA CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)Nc1nc(-c2cc(OC)ccc2OC)cs1 2789213 XFHKTWDLQRLKGM-HXUWFJFHSA-N 426.538 5.240 0 50 IKAA CC(C)(C)c1ccc(NC(=O)Nc2nnc(-c3ccc(Br)cc3)s2)cc1 2828152 IKNZEDVOXKNISC-UHFFFAOYSA-N 431.359 5.909 0 50 IKAA COc1ccc2cc(Br)ccc2c1CC(=O)Nc1ccccc1-n1cccc1 2861322 WTQIODBOBSGBKR-UHFFFAOYSA-N 435.321 5.583 0 50 IKAA COC(=O)c1sc(NC(=O)c2cc(-c3cccc(Cl)c3)nc3ccccc23)nc1C 2868155 PXKCJFAUZHFJPC-UHFFFAOYSA-N 437.908 5.359 0 50 IKAA Cc1c(NC(=O)c2ccc(Br)cc2)cccc1-c1nc2cc(Cl)ccc2o1 2974518 NYHXOPGHXRKGJR-UHFFFAOYSA-N 441.712 6.471 0 50 IKAA O=C(Nc1ccnn1C1CCN(Cc2ccc([C@H]3CCCCO3)s2)CC1)C1CCCC1 11873411 BYELTTCTHSZWOF-OAQYLSRUSA-N 442.629 5.152 0 50 IKAA COc1ccc(NC(=O)CC[C@@H]2CCCN(Cc3nc4c(s3)CCCC4)C2)cc1Cl 11879124 ZCHZWHOGOKMWRH-INIZCTEOSA-N 448.032 5.315 0 50 IKAA COc1ccc(-c2nc(CN(C)Cc3ccc(-n4cccn4)cc3)c(C)o2)c2ccccc12 12373776 ISKCAUQKARGDAY-UHFFFAOYSA-N 438.531 5.630 0 50 IKAA O=C(Nc1ccc(Cc2ccc(NC(=O)[C@@H]3[C@H]4CCCC[C@H]43)cc2)cc1)[C@@H]1[C@H]2CCCC[C@H]21 239338698 KZJDDLZDKVGKTB-PVWDLEKUSA-N 442.603 6.027 0 50 IKAA C[C@@H](c1nnc(-c2ccccc2F)s1)N1CCO[C@@H](c2ccccc2Br)C1 241383457 MVLKWFWRFVOSGB-SCLBCKFNSA-N 448.361 5.241 0 50 IKAA CC(=O)O[C@@H]1CC[C@]2(C)C(=CC=C3[C@@H]2CC[C@]2(C)[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]32)C1 257349310 NGEVNHYPVVOXPB-LQNBNGKUSA-N 438.696 7.902 0 50 IKAA COc1cc([C@@H]2CC(=O)Nc3cccc4c3c2cn4Cc2ccccc2)cc(OC)c1OC 263585494 JHAHJXFQDCUZNQ-IBGZPJMESA-N 442.515 5.190 0 50 IKAA biogenic C[C@H](NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)c1ccc(S(C)(=O)=O)cc1 302819050 UUTSOLDNABGXSX-HNNXBMFYSA-N 447.478 5.267 0 50 IKAA Cc1ccc(-c2cc(C(=O)N3CCC[C@@H](CN4CCC(C)CC4)C3)c3c(C)noc3n2)cc1 303113402 KUBLQUDHUTWZMV-NRFANRHFSA-N 446.595 5.091 0 50 IKAA O=S(=O)(c1ccc(Oc2ccc(O)cc2)cc1)c1ccc(Oc2ccc(O)cc2)cc1 639109 ZOFTWRZAZQVHGM-UHFFFAOYSA-N 434.469 5.515 0 50 IKAA O=C(Nc1cc(Cl)ccc1Cl)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1 827119 JETYIUIPKZJGNM-UHFFFAOYSA-N 441.196 5.567 0 50 IKAA O=C(C[C@@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21)c1ccc2c(c1)CCCC2 989845 QNPADKXAKSFPGX-MHZLTWQESA-N 445.946 5.226 0 50 IKAA CCOc1ccc(C(=O)Nc2nc(-c3ccc(OC)c(Br)c3)cs2)cc1 1204104 FCKZSVZQZCPNSS-UHFFFAOYSA-N 433.327 5.232 0 50 IKAA Cc1c(Cl)cccc1NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 1204665 FUKIFEYKMIKKNG-DEOSSOPVSA-N 436.964 5.675 0 50 IKAA CCOc1ccc(-n2c(SCc3c(F)cccc3Cl)nnc2-c2cccnc2)cc1 2261589 GUZXNPVATFMYIL-UHFFFAOYSA-N 440.931 5.813 0 50 IKAA O=C(C[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O)c1ccc(-c2ccccc2)cc1 2464395 HPVYZRHYEGVJHM-VWLOTQADSA-N 446.502 6.571 0 50 IKAA O=C(Nc1nnc(CSCCOc2ccc(Cl)cc2)s1)Nc1ccccc1F 2824475 OLRPZTCCTDFAAQ-UHFFFAOYSA-N 438.937 5.287 0 50 IKAA COc1ccc(NC(=S)NCc2cn(-c3ccccc3)nc2-c2ccccc2)cc1OC 2858417 ZESQUMVIRDEKCG-UHFFFAOYSA-N 444.560 5.043 0 50 IKAA COc1ccccc1-c1cc(C(F)F)n2ncc(C(=O)Nc3ccc(Cl)cc3)c2n1 2883128 HGZLLQBLSRIDKJ-UHFFFAOYSA-N 428.826 5.248 0 50 IKAA COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)c1ccc(C)cc1Cl 12651142 MJPZSDHUOXZFMU-UHFFFAOYSA-N 434.923 6.841 0 50 IKAA CCOc1ccccc1NC(=O)CCCCCCCCC(=O)Nc1ccccc1OCC 14775510 AOQSDKMOFPNBPO-UHFFFAOYSA-N 440.584 6.182 0 50 IKAA Cc1ccc(C(C)C)c(OCCOc2ccc(/C=C3\SC(=N)NC3=O)cc2Cl)c1 16247440 COQBZUXWQOMNEF-NDENLUEZSA-N 430.957 5.368 0 50 IKAA Cc1ccc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2cccc(Cl)c2)nc1 16345387 SPIZYSDPBQJPSZ-FQEVSTJZSA-N 437.282 5.553 0 50 IKAA CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc(C(=O)OC)cc2)cc1 25582116 ILTVNBQABQMWBD-UKILVPOCSA-N 428.488 5.114 0 50 IKAA COc1ccc(-c2oc3ncn(Cc4ccco4)c(=N)c3c2-c2ccc(OC)cc2)cc1 100491479 YKKMJJGWUMHXHZ-UHFFFAOYSA-N 427.460 5.101 0 50 IKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4[C@@](Cl)(N=O)CCC[C@]4(C)[C@H]3CC[C@]12C 257349449 OFMIYRIIUFCNER-OBVGOMDRSA-N 436.124 8.809 0 50 IKAA Cc1ccccc1S(=O)(=O)N1N=C(c2ccccc2Cl)C[C@@H]1c1ccccc1Cl 408525632 LXHATTFCJWHYEC-OAQYLSRUSA-N 445.371 5.842 0 50 IKAA COc1cc(CN2CCN3CCC[C@H]3[C@H]2C2CCCCC2)ccc1OCc1ccccc1 824614062 PFMDNCYZDXLONP-LBNVMWSVSA-N 434.624 5.503 0 50 IKAA COc1cc(NC(=O)c2cc(-c3ccc(OC)c(OC)c3)nc3ccccc23)cc(OC)c1 696021 IBDLDFWPBKWWGT-UHFFFAOYSA-N 444.487 5.189 0 50 IKAA O=C(Nc1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1Cl)c1ccco1 873294 LNWNCPRCYKMWSG-UHFFFAOYSA-N 431.300 6.306 0 50 IKAA O=C(CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1)N1CCCc2ccccc21 883890 JUHAJNVTDOYBPQ-UHFFFAOYSA-N 429.467 5.234 0 50 IKAA COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)c1ccc2c(c1)OCCO2 1066351 KNDRFGQTPYOMEN-UHFFFAOYSA-N 444.487 5.650 0 50 IKAA COc1ccccc1OCc1nc2c3c(-c4ccccc4)c(-c4ccccc4)oc3ncn2n1 1115010 GLJLBSWLDMGYMH-UHFFFAOYSA-N 448.482 5.792 0 50 IKAA COC(=O)[C@@H](NS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C)c1ccccc1 1230016 XTJIJVBLZUMMSF-QFIPXVFZSA-N 431.598 5.249 0 50 IKAA Cc1ccc(C2=N/C(=C/c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)C(=O)O2)cc1 2946296 ALFPVIBMNLCUOR-LPYMAVHISA-N 438.310 6.225 0 50 IKAA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccc(F)cc3)c2C(=O)N2CCCCC2)C1 2984900 SFRMKZKTEDBWKD-QGZVFWFLSA-N 442.600 5.917 0 50 IKAA COc1ccc2c(Cl)c(C(=O)Nc3ccc(Br)cc3)sc2c1Cl 3463716 VACMNPQTQNFOCT-UHFFFAOYSA-N 431.138 6.232 0 50 IKAA O=c1oc2ccccc2c(O)c1[C@H](C[C@@H](O)c1ccc(-c2ccccc2)cc1)c1ccccc1 4012880 SQKNHUGWQQUIBM-CLJLJLNGSA-N 448.518 6.421 0 50 IKAA Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2 4095858 GVJHHUAWPYXKBD-IEOSBIPESA-N 430.717 8.840 0 50 IKAA endogenous,fda COc1cccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccncc2)c1 8743328 FALZVJTVHZYOMC-IFMALSPDSA-N 436.309 5.095 0 50 IKAA Cc1ccccc1OCCOc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1 8838259 UTYSGCVDGRCSIZ-UHFFFAOYSA-N 432.545 5.297 0 50 IKAA CC1(COc2ccc(CN(C(=O)c3ccc(-c4cccc(F)c4)cc3)C3CC3)cc2)COC1 11788332 RXXKAWUYLSSNLG-UHFFFAOYSA-N 445.534 5.713 0 50 IKAA CCC[C@H](NC(=O)CCc1nnc(Cc2cccc(C(F)(F)F)c2)o1)c1ccccc1 12057046 BTXUFXIQZCNWDM-IBGZPJMESA-N 431.458 5.269 0 50 IKAA Cc1ncsc1CCC(=O)N1CCC[C@H](C(=O)c2ccc(Oc3ccccc3)cc2)C1 12191886 CQCUMYPSWYMXLR-FQEVSTJZSA-N 434.561 5.298 0 50 IKAA O=C(Cc1ccccc1)Nc1ccnn1C1CCN(Cc2cccc(-c3ccco3)c2)CC1 12208180 WZBJMHYCYBJBGV-UHFFFAOYSA-N 440.547 5.161 0 50 IKAA O=C(C1CCCCC1)N(Cc1cccc(OCCc2ccsc2)c1)C[C@H]1CCCO1 12245375 XXAZBGGXQHIFRY-XMMPIXPASA-N 427.610 5.458 0 50 IKAA COc1ccc(-c2ccc(-c3cn(C(=O)N4CCCC[C@@H]4c4ccccc4)nn3)cc2)cc1 98050682 OEHLNQDRVMDXQD-AREMUKBSSA-N 438.531 5.816 0 50 IKAA in-vitro CC1(C)CC[C@@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@]54C)[C@H]2[C@H]1OC3 166550905 BZNIIOGSANMIET-QWXVBYNVSA-N 442.728 7.238 0 50 IKAA biogenic FC(F)(F)c1ccc2sc(N3CCOC[C@@H]3c3nc(-c4cccs4)no3)nc2c1 225813670 NEBAVBYZUOJWFI-GFCCVEGCSA-N 438.456 5.005 0 50 IKAA COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3C=C[C@]12C 253612501 SWHWAFFISKDSIL-USQOOYKWSA-N 430.629 5.942 0 50 IKAA CCOc1ccc2nc(-c3ccc(NC(=O)N(C)CC=C(Cl)Cl)cc3)sc2c1 2325899656 PVUSMOQCQWOJEC-UHFFFAOYSA-N 436.364 6.145 0 50 IKAA COc1ccc(CNC(=O)c2sc3c(Cl)c(OC)ccc3c2Cl)cc1OC 1055658 BUANMQDYASMHBC-UHFFFAOYSA-N 426.321 5.164 0 50 IKAA COc1cc(/C=C2\SC(=O)N(c3ccccc3Cl)C2=O)cc(Br)c1O 1112620 JJHUBYIBCAXRJU-ZSOIEALJSA-N 440.702 5.058 0 50 IKAA O=c1oc2ccccc2cc1-c1cn2cc(Cc3cccc(C(F)(F)F)c3)sc2n1 1120766 PIJARZUKYSZRHW-UHFFFAOYSA-N 426.419 5.779 0 50 IKAA O=C(CC1c2ccccc2Oc2ccccc21)Nc1ccccc1C(=O)N1CCCCC1 1124077 HPKKIFWBSJALDP-UHFFFAOYSA-N 426.516 5.579 0 50 IKAA CCOC(=O)c1c(NC(=O)c2cc(-c3ccco3)nc3ccccc23)sc2c1CCCC2 1200190 AVHCBTCXALBHOT-UHFFFAOYSA-N 446.528 5.864 0 50 IKAA O=C1CCCc2oc3c(Cl)cc(NS(=O)(=O)c4cc(Cl)ccc4Cl)cc3c21 1210387 MKXWSNPRQRUXSW-UHFFFAOYSA-N 444.723 5.713 0 50 IKAA CCCOC(=O)c1c(NC(=O)c2sc3ccccc3c2Cl)sc2c1CC[C@H](C)C2 2069152 LLSUOSRAUWEGBM-LBPRGKRZSA-N 448.009 6.560 0 50 IKAA COc1cc2ccccc2cc1C(=O)NC(=S)Nc1cc(C(F)(F)F)ccc1Cl 2847909 NHWXMCDFVIZOLJ-UHFFFAOYSA-N 438.858 5.647 0 50 IKAA COc1ccc(/C=C/C(=O)N2c3ccccc3[C@H](N(C(C)=O)c3ccccc3)C[C@H]2C)cc1 8767437 RMUWWAKUMGWGLL-VIOABPAUSA-N 440.543 5.628 0 50 IKAA Cc1ccc(CSc2nnc3c(n2)O[C@@H](c2cccc(C)n2)Nc2ccccc2-3)cc1 9601881 BBYOWEBGISTMLH-QFIPXVFZSA-N 427.533 5.346 0 50 IKAA Cc1ccc(Cl)cc1NC(=O)c1ccn([C@H](C)C(=O)Nc2cc(Cl)ccc2C)n1 20617018 VPOZIXQKZJUERU-CQSZACIVSA-N 431.323 5.259 0 50 IKAA C/C=C/Cn1c(-c2c(C)oc3ccccc23)csc1=NS(=O)(=O)c1cccs1 245241849 RBAXEYGMYQYUME-XZFMURBMSA-N 430.576 5.198 0 50 IKAA C[C@H]1CC[C@@]2(C)[C@H](C1)C(=O)C[C@H]1[C@H]3CC[C@@H]4[C@H](CN5C[C@@H](C)CC[C@H]5[C@@]4(C)O)[C@@H]3C[C@H]12 247694632 YSOKTNCRCPDOCA-PGWMLQGTSA-N 427.673 5.162 0 50 IKAA COc1cc2c(cc1OC)[C@H]1OC(c3ccccc3)(c3ccccc3)c3ccccc3N1C2=O 252485584 GZLSOXONZXVVJC-MUUNZHRXSA-N 449.506 5.685 0 50 IKAA CCCc1cc(=O)oc2c(C)c(OC(=O)[C@@H](CCC(C)C)NC(=O)OC(C)(C)C)ccc12 253369899 JPAXZVBTAGSGRM-LJQANCHMSA-N 445.556 5.289 0 50 IKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@@H](C[C@H]5CCCC[C@@]54C(C)=O)[C@@H]3C[C@H](C)[C@@]2(O)C1 1772492263 MAKUVLYPLCQIEK-XPTRJDORSA-N 444.656 5.697 0 50 IKAA CCOC(=O)Nc1sc(NC(=O)[C@H]2C[C@@H]2c2cccs2)nc1-c1ccc(C)cc1 1857798807 BGTNOWHMCRAMGC-GJZGRUSLSA-N 427.551 5.491 0 50 IKAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CC[C@@H](CC(C)(C)C)C3)c12 1875317511 AKRKECLUPMPPGY-HNNXBMFYSA-N 445.485 6.115 0 50 IKAA CCc1cc(N2CC[C@H](C)[C@H](NC(=O)[C@@H](CC)CC3CCCCC3)[C@H]2C)nc(CC)n1 1875337058 QVGLZJONGNJPLQ-UVYNTUDKSA-N 428.665 5.318 0 50 IKAA O=C(NC1CCCC1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Cl)c(Cl)c1)N2 674667 SEYULWWBUUIQEV-GDBMZVCRSA-N 447.288 5.523 0 50 IKAA CCC(=O)Nc1cccc(NC(=O)c2cc3ccccc3c(Br)c2OC)c1 1067405 BAAIGMWAXBPGQI-UHFFFAOYSA-N 427.298 5.212 0 50 IKAA COc1ccc(OCc2nn(-c3nc4ccccc4s3)c(N)c2-c2ccccc2)cc1 1110132 HSUYSJYCTDNOIU-UHFFFAOYSA-N 428.517 5.319 0 50 IKAA O=C(CN1C(=O)S/C(=C\c2cccc(Oc3ccccc3)c2)C1=O)Nc1ccccc1F 1167513 PSWWEXTUMJHQHJ-STZFKDTASA-N 448.475 5.293 0 50 IKAA CCCSc1nnc2c(n1)O[C@@H](c1cccc(Cl)c1)N(C(C)=O)c1ccccc1-2 2087086 YGVYEXNXWAUTAY-FQEVSTJZSA-N 426.929 5.138 0 50 IKAA CC(C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)/C=C/c4ccccc4)cc3)nc2c1 2938651 AIVCCHFANQKSOA-OVCLIPMQSA-N 441.556 6.145 0 50 IKAA O=C(Nc1ccc(OC(F)(F)F)cc1)c1cc(I)ccc1Cl 2951567 ADTANYDULJXWCO-UHFFFAOYSA-N 441.574 5.096 0 50 IKAA O=C(NC(=S)Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1)c1ccc(Cl)cc1 2954507 KJSDTCYGGMEWQM-UHFFFAOYSA-N 444.343 5.373 0 50 IKAA CCOC(=O)[C@H](Cc1ccccc1)C(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1 2984026 XKURGXBLOQZTEC-OAQYLSRUSA-N 444.556 5.632 0 50 IKAA CCCCOc1ccc(C(=O)NC(=S)Nc2cc(Cl)c(Cl)cc2Cl)cc1 2985391 ZOUUWCIRCIKAOZ-UHFFFAOYSA-N 431.772 5.953 0 50 IKAA O=C(Nc1nc2ccccc2s1)c1ccc(C(=O)Nc2nc3ccccc3s2)cc1 4991575 BVBOESFFOAOBDG-UHFFFAOYSA-N 430.514 5.411 0 50 IKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2ccc(F)cc2)cc1 12321035 FYVSKJMOXGOXNM-JTHBVZDNSA-N 443.305 6.383 0 50 IKAA COc1cccc(CNc2nc(C)c(-c3ccn(Cc4ccsc4)n3)s2)c1OC 14995072 WEEOOBITKGIPDY-UHFFFAOYSA-N 426.567 5.054 0 50 IKAA O=C(/C=C/c1ccccc1)Nc1ccc2oc(-c3c(F)c(F)c(F)c(F)c3F)nc2c1 15799813 GYFBUEBFWJPEMW-RMKNXTFCSA-N 430.332 5.842 0 50 IKAA CCCOc1c(I)cc(-c2nc3ccccc3s2)cc1OC 16425550 QYZAZKQVJUIPQA-UHFFFAOYSA-N 425.291 5.365 0 50 IKAA CCOC(=O)Cn1nc(C2CC2)c2c(C(F)(F)F)cc(-c3ccc4ccccc4c3)nc21 20615564 FSRPIWQQVRYLQU-UHFFFAOYSA-N 439.437 5.711 0 50 IKAA CCCc1sc(N(C(=O)c2cccc(F)c2)c2ccc(OC)cc2)nc1-c1ccccc1 22205941 IBSJNATYFQACCX-UHFFFAOYSA-N 446.547 6.889 0 50 IKAA O=C(Nc1cccc2ccccc12)c1ccc(CN2CCN(Cc3ccccc3)CC2)cc1 22924022 MVJSQPYQVXYGKK-UHFFFAOYSA-N 435.571 5.410 0 50 IKAA Fc1cccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccs2)N2N=CNC2=N3)c1 25783899 DULQRBLQAKSTLV-SFTDATJTSA-N 436.899 5.345 0 50 IKAA c1ccc([Si](c2ccccc2)(c2ccccc2)c2ccc3sc4ccccc4c3c2)cc1 169815850 VESKOOYEDBFXHF-UHFFFAOYSA-N 442.659 5.432 0 50 IKAA CC(C)n1cc(CC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@@H]45)[C@@H]32)c2ccccc21 225411552 HRHOVZHGSNEKQV-CRZMAGMNSA-N 431.624 5.186 0 50 IKAA CCCC[C@@H]1C[C@@H]1C(=O)Nc1ccc(Cc2ccc(NC(=O)[C@@H]3C[C@H]3CCCC)cc2)cc1 239331279 KKKBEGWHBISOTA-CIMSBJEKSA-N 446.635 6.807 0 50 IKAA COc1ccccc1[C@H]1C2=C(O)N(C(C)=O)CC2=Nc2cccc3c2c1cn3CC(C)C 888089620 STDIPDNAQPZCDT-HSZRJFAPSA-N 429.520 5.156 0 50 IKAA Cc1ccccc1-n1c(SCC(=O)c2ccccc2)nc2sc3c(c2c1=O)CCC3 1180258 XRSFQHQTXQLJJC-UHFFFAOYSA-N 432.570 5.219 0 50 IKAA COc1cccc(Nc2nc(-c3cc4cc(Br)ccc4oc3=O)cs2)c1 1183679 JIQKSIVGWDWDND-UHFFFAOYSA-N 429.295 5.431 0 50 IKAA CCOc1cccc(C(=O)Nc2cccc(NC(=O)c3ccc(Cl)cc3Cl)c2)c1 1209607 VWFLKORDIZUZHW-UHFFFAOYSA-N 429.303 5.897 0 50 IKAA CCOc1ccc([C@H]2C[C@H](c3ccc(OCc4ccccc4)cc3)n3ncnc3N2)cc1 2487940 SIFZMSXCJIDILV-JWQCQUIFSA-N 426.520 5.402 0 50 IKAA COc1ccc(-c2cc(=O)oc3c(C)c(OCC(=O)Nc4c(C)cccc4C)ccc23)cc1 2840799 KWKQNOWUKJJHNU-UHFFFAOYSA-N 443.499 5.411 0 50 IKAA CCCCCNC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1 2858336 HLWZOAUFCROGEZ-UHFFFAOYSA-N 436.577 5.002 0 50 IKAA Cc1ccc2nc(-c3ccc(C)c(NC(=O)C(C)(c4ccccc4)c4ccccc4)c3)oc2c1 2975351 KEMHMPWFXANUCC-UHFFFAOYSA-N 446.550 7.056 0 50 IKAA O=C(Nc1ccc(N2CCCCC2)c(Cl)c1)c1ccccc1I 2980354 PHKMWRQTEHCZTG-UHFFFAOYSA-N 440.712 5.187 0 50 IKAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(COc2ccc(Cl)cc2)o1 8454595 YNNOSFGADAACLH-UHFFFAOYSA-N 430.209 6.437 0 50 IKAA Clc1ccc(Nc2nc(-c3ccccc3Cl)c3cc(Br)ccc3n2)cc1 9008196 MRXJPEPBBKQYSV-UHFFFAOYSA-N 445.147 7.110 0 50 IKAA CN(C(=O)c1cccs1)[C@H](Cc1ccccc1)C1CCN(Cc2cccc(F)c2)CC1 11999182 WAIHCTDBXZQCIL-XMMPIXPASA-N 436.596 5.483 0 50 IKAA Cc1cnc(SC[C@H]2CCCO2)nc1[C@H]1CCCN(Cc2nc3ccccc3s2)C1 19224735 LYURMNBJTADWNU-ZWKOTPCHSA-N 440.638 5.045 0 50 IKAA O=C(c1cc(-c2ccccc2)nc2ccccc12)N1CCN(C/C=C/c2ccccc2)CC1 19759993 SRUVZJHIRTXTPI-FMIVXFBMSA-N 433.555 5.373 0 50 IKAA COc1cc2c(-c3ccccc3)c(C)oc2cc1CN1CCN(c2cc(C)ccc2C)CC1 55447588 ALXMQQRDKNICHE-UHFFFAOYSA-N 440.587 6.356 0 50 IKAA Cc1[nH]c(-c2ccc(-c3ccc(Cl)c(C(F)(F)F)c3)s2)nc1-c1ccc(F)cc1 238854024 MDPWOGNDEPPPKY-UHFFFAOYSA-N 436.861 7.592 0 50 IKAA COc1ccccc1-c1coc2c(ccc3oc(-c4ccccc4)c(CC(=O)O)c32)c1=O 1857526485 JGVFKVPKVPMTBE-UHFFFAOYSA-N 426.424 5.509 0 50 IKAA Cc1nc(C(C)(C)C)nc(N(C)CCN(C(=O)C2CC3(C2)CC2(CCC2)C3)C(C)C)c1C 1875338004 LRDXFDZOBKHLCO-UHFFFAOYSA-N 440.676 5.425 0 50 IKAA COc1ccc2oc(-c3ccc(C)c(NC(=O)c4sc5ccccc5c4Cl)c3)nc2c1 1065232 DLJUZOXVXFCJQH-UHFFFAOYSA-N 448.931 6.932 0 50 IKAA Cc1ccccc1NC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccccc1Cl 1081018 PZHONKCSEILCHZ-UHFFFAOYSA-N 430.895 5.339 0 50 IKAA Cc1cc(C(C)(C)C)cc(S(=O)(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)c1C 1122394 BKJGWFKWRWCHHK-UHFFFAOYSA-N 428.598 5.028 0 50 IKAA Cc1nn([C@H](c2ccccc2)C(O)(c2ccccc2)c2ccccc2)c(C)c1Br 2066542 LRAYIWRWBBECSM-XMMPIXPASA-N 447.376 5.788 0 50 IKAA COc1ccc([C@@H](C)NC(=O)c2cc(-c3cc(OC)ccc3OC)nc3ccccc23)cc1 2769783 HFPGAFOCXXQQOR-QGZVFWFLSA-N 442.515 5.419 0 50 IKAA Cc1ccc2nc(-c3cc(NC(=O)COc4ccc5ccccc5c4)ccc3Cl)oc2c1 2978626 ITKJJWDADVFKBZ-UHFFFAOYSA-N 442.902 6.627 0 50 IKAA CC(=O)N1c2ccccc2C(c2ccccc2)(c2ccccc2)O[C@H]1/C=C/c1ccccc1 4012177 DUXSABVZZZUSPH-PZUPEONZSA-N 431.535 6.401 0 50 IKAA COc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2ccccc2F)c1OC 11843756 LORVNFHDRBTOSA-DEOSSOPVSA-N 430.479 5.112 0 50 IKAA Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1CN1CCC(OCc2ccccc2)CC1 12073789 DYXSADUGRWSUIP-UHFFFAOYSA-N 440.927 5.213 0 50 IKAA C1CCC[C@@H]2CCN3CCC[C@@H](CCCCCC[C@@H]4CCN5CCC[C@H](CC1)[C@@H]5O4)[C@@H]3O2 14885659 PQYOPBRFUUEHRC-HCKQMYSWSA-N 446.720 6.335 0 50 IKAA biogenic,in-vitro CC(C)(C)c1ccc(-c2nnc(SCC(=O)c3ccccc3)n2-c2ccccc2)cc1 16807908 FLWOMZVTHKJZPQ-UHFFFAOYSA-N 427.573 6.207 0 50 IKAA CCc1c(C)sc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)c1C(=O)Nc1cccc(Cl)c1 19648373 MWPUHFRDEDZMKG-IAGOWNOFSA-N 448.972 5.354 0 50 IKAA CCOC(=O)Cn1nc(C2CC2)c2c(C(F)(F)F)cc(-c3ccc(Cl)s3)nc21 20604534 PWEPAUJOHPNXSZ-UHFFFAOYSA-N 429.851 5.273 0 50 IKAA c1ccc(C2=C(c3ccccc3)[C@@H](c3ccccc3)C(c3ccccc3)[C@@H]2c2ccccc2)cc1 169555934 ONCRRKVNEMITTH-LQJZCPKCSA-N 448.609 8.962 0 50 IKAA CC(=O)N1N=C(c2c(O)nc3cc(Cl)ccc3c2-c2ccccc2)C[C@@H]1c1ccccn1 225781402 QSXQVBGTBXVONN-JOCHJYFZSA-N 442.906 5.353 0 50 IKAA O=C(OCCOc1ccccc1Br)c1ccc2cc(-c3ccccc3)[nH]c2c1 1875353137 KPJLEWQJIRPUMG-UHFFFAOYSA-N 436.305 5.833 0 50 IKAA COc1ccc(C(=O)Nc2cc3ccccc3cc2NC(=O)c2ccc(OC)cc2)cc1 755060 PBZGZIPUXHUWSH-UHFFFAOYSA-N 426.472 5.362 0 50 IKAA Clc1ccccc1CSc1nnc2c(n1)O[C@H](c1ccncc1)Nc1ccccc1-2 1121785 DMLKKGLYLJIEIX-HXUWFJFHSA-N 433.924 5.382 0 50 IKAA COc1cc(/C=C/C(=O)Nc2ccccc2C(F)(F)F)ccc1OCc1ccccc1 1910201 SREPFAOYUXPTTQ-WYMLVPIESA-N 427.422 5.945 0 50 IKAA CC(C)OC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)[C@H]1CCCO1 2102935 JKBMKMALJFOARF-OAQYLSRUSA-N 435.545 5.765 0 50 IKAA Cc1ccc(C)c(-c2c(C)sc(NC(=O)[C@H]3C[C@@H]3c3ccccc3)c2C(=O)OC(C)C)c1 2103461 FSBDFNIDHLBQJL-YADHBBJMSA-N 447.600 6.648 0 50 IKAA CC(=O)c1ccc(COC(=O)c2ccccc2C(=O)c2ccc(-c3ccccc3)cc2)cc1 2863022 SBOZNHUYZPVJGI-UHFFFAOYSA-N 434.491 6.144 0 50 IKAA O=C(CC(=O)Nc1ccc2c(c1)oc1ccccc12)Nc1ccc2c(c1)oc1ccccc12 2873151 UKHAIWUTZVQPSH-UHFFFAOYSA-N 434.451 6.453 0 50 IKAA CCOc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)[C@@H](C)Oc2ccccc2)cc1 8603927 HYAFBNLXXDKOIC-QGZVFWFLSA-N 444.487 5.490 0 50 IKAA CCOc1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 8687060 PMEQBGAGFZDWQX-UHFFFAOYSA-N 446.616 5.430 0 50 IKAA in-vitro COc1cc([C@@H]2CCN(Cc3ccccc3F)c3ccccc3S2)cc(OC)c1OC 12454541 KERRQTDOQCLSRD-QHCPKHFHSA-N 439.552 6.095 0 50 IKAA COc1ccc(-c2cc3c(c(OC)c2)OCCN(Cc2cc(F)ccc2F)C3)cc1OC 14993490 RSVCMBHSYIETDA-UHFFFAOYSA-N 441.474 5.052 0 50 IKAA Cc1occc1C(=O)N(C)[C@@H](Cc1ccccc1)C1CCN(C2Cc3ccccc3C2)CC1 14997260 BVSHXZGMXVCGMV-NDEPHWFRSA-N 442.603 5.151 0 50 IKAA Fc1c(F)c(Oc2cc(Cl)ccc2Cl)c(F)c(F)c1/C=C/CN1CCOCC1 16475499 MIDXTKZWZCQVSG-OWOJBTEDSA-N 436.232 5.688 0 50 IKAA COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)N(Cc1ccc3ccccc3c1)CC2 19732657 AZBZPIPASSJNGS-MUUNZHRXSA-N 443.974 6.658 0 50 IKAA COc1ccccc1-c1nn(-c2ccccc2)cc1[C@@H]1CC(c2ccsc2)=NN1C(C)=O 225515815 KHXYLUHXSXDTIT-QHCPKHFHSA-N 442.544 5.307 0 50 IKAA CCn1nc(C)c(/C=C2\C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)[C@H]2O)c1C 253508308 DGHNSOORNPGMCA-OCWVGURVSA-N 426.645 5.278 0 50 IKAA C[C@@H](CNC(=O)C[C@H](C)C1CCN(C(=O)OC(C)(C)C)CC1)c1nc2ccccc2s1 390832918 ACMXXXDIHBGZSY-IRXDYDNUSA-N 445.629 5.189 0 50 IKAA CC(C)(C)OC(=O)N1C[C@H](Nc2cccc(-n3cnc4ccccc43)n2)Cc2ccccc21 952879452 IRMBFKIETOLHEV-LJQANCHMSA-N 441.535 5.199 0 50 IKAA C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(Cl)c2)c1)c1ccccc1 638552 GRORNAPSWWSAEQ-AWEZNQCLSA-N 449.359 5.285 0 50 IKAA O=C(Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1)c1sc2ccccc2c1Cl 676473 MYBZVJYWMLBGPP-UHFFFAOYSA-N 448.997 5.418 0 50 IKAA COc1cc(NC(=O)c2ccc(OCc3ccccc3)cc2)ccc1NC(=O)c1ccco1 677705 BIOQLPHPBABKMA-UHFFFAOYSA-N 442.471 5.372 0 50 IKAA O=C(c1ccccc1I)c1cn(CCCCCF)c2ccccc12 1550857 LFFIIZFINPPEMC-UHFFFAOYSA-N 435.280 5.617 0 50 IKAA in-vitro O=C(OCc1ccc(Br)cc1)c1ccc(-c2nnc(-c3ccccc3)o2)cc1 1847859 CSEWKYRGSIXLTR-UHFFFAOYSA-N 435.277 5.523 0 50 IKAA O=c1c2c(-c3ccc(Br)cc3)csc2ncn1CCCc1ccccc1 1911944 KBMMEOPJXMUNMG-UHFFFAOYSA-N 425.351 5.520 0 50 IKAA Cc1cccc(C)c1NC(=O)c1c(NC(=O)c2ccccc2F)sc2c1CCCCC2 2812362 GTDBJIYJQADKDD-UHFFFAOYSA-N 436.552 6.278 0 50 IKAA COc1ccc(C(=O)Nc2ccccc2C(=O)OCc2ccc(Br)cc2)cc1 2845011 GCGQKBZHIKWYFI-UHFFFAOYSA-N 440.293 5.067 0 50 IKAA O=C(Nc1ccc(O)c(-c2nc3ccccc3o2)c1)c1cccc(OCc2ccccc2)c1 2935590 IIGXRGXRNGBWIS-UHFFFAOYSA-N 436.467 6.032 0 50 IKAA Cc1ccccc1NC(=O)c1c(NC(=S)Nc2ccccc2)sc2c1CCCCC2 2940957 CWTBNLAAJDUPAJ-UHFFFAOYSA-N 435.618 6.387 0 50 IKAA COc1ccccc1C(=O)NC(=S)Nc1cccc(-c2nc3cc(C)cc(C)c3o2)c1 2982656 HRHQBKLJXFIADN-UHFFFAOYSA-N 431.517 5.247 0 50 IKAA CC[C@@H](Sc1nc2ccccc2s1)C(=O)NC1=NN=C(c2ccc(C)cc2)CS1 9408697 ZVVPPZOYWVANRM-QGZVFWFLSA-N 440.619 5.099 0 50 IKAA COC(=O)c1sc2nc(CN3CCCCCC3)ccc2c1NC(=O)c1ccc(C)s1 11908886 PATYCQHSZNRWMX-UHFFFAOYSA-N 443.594 5.081 0 50 IKAA O=C(c1ccc(F)cc1F)N(Cc1cccnc1)C[C@@H]1CCCN(C2CCCCC2)C1 12191768 UUXMEVWGWXCADV-HXUWFJFHSA-N 427.539 5.047 0 50 IKAA O=C(COc1ccc(C2CCCCC2)cc1)Nc1ccc(NC(=O)c2ccccc2)cc1 16448119 DNWSCIIFZJCIAK-UHFFFAOYSA-N 428.532 6.004 0 50 IKAA O=C(Nc1sc(-c2ccc(C(F)(F)F)cc2)nc1-c1ccc(F)cc1)c1ccccc1 1775964782 CRLZBUGOTIEPFY-UHFFFAOYSA-N 442.437 6.887 0 50 IKAA Cc1ccc(S(=O)(=O)NCc2cn(-c3ccccc3)nc2-c2c(C)cc(C)cc2C)cc1 1857799554 JZYLKQDNEPZQDW-UHFFFAOYSA-N 445.588 5.251 0 50 IKAA COC(=O)c1cccc(-c2nc(COC(=O)C(C)(C)c3ccc4ccccc4c3)cs2)c1 2325852049 QWPIAUCDGZZKCP-UHFFFAOYSA-N 445.540 5.771 0 50 IKAA Cc1c(CNS(=O)(=O)c2cc(-c3ccccc3)sc2C(=O)O)sc2ccccc12 2325876320 QXZRHZOSCIILMI-UHFFFAOYSA-N 443.571 5.115 0 50 IKAA Cc1c(NC(=O)c2cc(-n3cnnc3)ccc2Cl)cccc1-c1nc2ccccc2o1 679782 MKWGLCQFMWMFIS-UHFFFAOYSA-N 429.867 5.290 0 50 IKAA C[C@@H]1CCc2c(sc3ncnc(SCC(=O)Nc4cccc(Cl)c4Cl)c23)C1 952592 ZVIGNRBIWMFTNG-SNVBAGLBSA-N 438.405 5.854 0 50 IKAA Cc1cc(Br)cc2c(C(=O)Nc3nccs3)cc(-c3cccs3)nc12 993244 DKZZNPLJWLUZDM-UHFFFAOYSA-N 430.352 5.743 0 50 IKAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)NC3CCCCCC3)ccc2Cl)cc1C 1057025 RCEGBGWUHZQHQT-UHFFFAOYSA-N 434.989 5.210 0 50 IKAA Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccc(F)cc4)o3)C2=O)cc1 1157682 NAUBODQZDIKILN-NDENLUEZSA-N 436.464 5.069 0 50 IKAA CCc1ccccc1NC(=O)c1ccc(CN(c2cccc(Cl)c2)S(C)(=O)=O)cc1 1188592 MSUMDPHYEZCMAU-UHFFFAOYSA-N 442.968 5.121 0 50 IKAA Cc1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cc3)cnn2-c2ccccc2)cc1 1216691 LCGKGINRQSIIAZ-UHFFFAOYSA-N 430.895 5.339 0 50 IKAA O=C(Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccccc1I 1228933 XYPRFBQTCVQBEK-UHFFFAOYSA-N 440.240 5.352 0 50 IKAA CCCCSc1nnc2c(n1)O[C@@H](c1cccc(Br)c1)Nc1ccccc1-2 2056759 YRIDBGQOEVFWGX-SFHVURJKSA-N 443.370 5.696 0 50 IKAA COc1ccc(CNC(=O)c2cc(-c3cccc(OC(C)C)c3)nc3ccccc23)cc1 2762418 OURDSPAAIMZXNG-UHFFFAOYSA-N 426.516 5.628 0 50 IKAA O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccccc1F)c1ccc(Cl)cc1Cl 2835785 UIMXPVZLUSRQRL-UHFFFAOYSA-N 437.685 6.291 0 50 IKAA CC(C)Oc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4s3)c2)cc1 2985154 XREKUZMTFJKUQM-UHFFFAOYSA-N 447.585 5.877 0 50 IKAA CCc1ccc([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)cc1 3002082 BCOSLZZEIYVIKW-QHCPKHFHSA-N 426.545 5.896 0 50 IKAA O[C@H](Cn1cnc(-c2ccccc2)c1-c1ccccc1)Cn1c2ccccc2c2ccccc21 3832882 IMXAMQHNOFGLIC-XMMPIXPASA-N 443.550 6.386 0 50 IKAA CCO[C@@H](c1ccccc1)c1ccc2c(c1)CN(C(=O)c1ccc3[nH]ccc3c1)CCO2 14882478 RDONVUFCOCIOKE-SANMLTNESA-N 426.516 5.329 0 50 IKAA CCn1c(SCC(=O)Nc2ccccc2C)nnc1[C@@H]1C[C@H]1c1ccc(Cl)cc1 17095226 JKSIXAZGKFNCSJ-ZWKOTPCHSA-N 426.973 5.262 0 50 IKAA O[C@@H](c1ccc2c(c1)CN(Cc1nccs1)CCO2)C(c1ccccc1)c1ccccc1 55107841 JCKMWJYCVUXWDI-MHZLTWQESA-N 442.584 5.403 0 50 IKAA Cc1cc(-c2ccc(I)c(C)c2)ccc1I 72099249 ISWXEMYZGWXIIZ-UHFFFAOYSA-N 434.058 5.180 0 50 IKAA Cc1ccc(C(=C2[C@H]3C=C[C@H]2[C@H]2C(=O)N(c4ccccc4)C(=O)[C@H]32)c2ccc(C)cc2)cc1 101025039 BGNXRDFIQQIMKJ-NFFAYCCRSA-N 431.535 5.727 0 50 IKAA O=C(/C=C/c1ccccc1)N1N=C(c2cccc(Br)c2)C[C@H]1c1ccccc1 170618417 KKTLMPURWIEMAI-NSFRLNINSA-N 431.333 5.840 0 50 IKAA Cc1ccc(C2=NN3[C@H](C(=O)c4ccc(Br)cc4)Oc4ccccc4[C@@H]3C2)cc1 239439298 ZSHJBMJNDPORCZ-URXFXBBRSA-N 447.332 5.510 0 50 IKAA Cc1ccc(NC(=O)[C@]23C(=O)Oc4ccccc4[C@H]2[C@]3(C)C(=O)c2ccc(Cl)cc2)cc1 251260435 FYMSBJFVTRXSRW-BYXVTNLJSA-N 445.902 5.179 0 50 IKAA O=C(O)c1ccc([C@@H]2CCCN(C(=O)OCC3c4ccccc4-c4ccccc43)C2)cc1 1857778218 OYVMQYCIHHSZCQ-HXUWFJFHSA-N 427.500 5.513 0 50 IKAA C[C@@H](NC(=O)N[C@](C)(Cc1ccccc1)c1ccccc1)c1ncc(-c2ccc(F)cc2)o1 1875353066 VRRUALMAQSSNPH-XHCCPWGMSA-N 443.522 5.999 0 50 IKAA CCCCOc1ccc(NC(=S)N2CCn3c4c(c(=O)c5cc(C)ccc53)CC[C@@H]42)cc1 2031174 BPBTYYQMIRVLNK-QHCPKHFHSA-N 447.604 5.189 0 50 IKAA biogenic O=C(NC(=S)Nc1ccc(Nc2ccccc2)cc1)C(c1ccccc1)c1ccccc1 2135686 FMZNVKUIYZQOLK-UHFFFAOYSA-N 437.568 6.075 0 50 IKAA CCCC[C@H](C(=O)Nc1cc(C)ccc1C)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 2814290 UICQFXBRSBGGNZ-LJQANCHMSA-N 433.335 5.404 0 50 IKAA CC(C)c1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(Cl)ccc4o3)cc2)cc1 2817949 INKSWCKZMIIBIE-UHFFFAOYSA-N 449.963 6.398 0 50 IKAA CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1sc2ccccc2c1Cl 2922865 QJYYWUIWPKGEAN-UHFFFAOYSA-N 441.961 6.712 0 50 IKAA O=C(NC(=S)Nc1ccc2oc(-c3ccccc3F)nc2c1)c1ccc(Cl)cc1 2982661 NCNJYXOLTULFRH-UHFFFAOYSA-N 425.872 5.414 0 50 IKAA C[C@H]1CCC[C@@H](C)N1C(=O)c1nn2c(c1Cl)N[C@@H](c1cccs1)C[C@H]2C(F)(F)F 9348353 CGGJPQBOGMMGRQ-CZXHOFHRSA-N 446.926 5.661 0 50 IKAA Clc1ccccc1[C@@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3cccs3)=NN21 9424688 PAAZRULKKFCYNS-PXNSSMCTSA-N 445.769 6.406 0 50 IKAA O=C(CCC1CCN(Cc2cc3ccccc3s2)CC1)N1CCN(c2ccccc2)CC1 12308278 PMYYSBKFZAEJKY-UHFFFAOYSA-N 447.648 5.242 0 50 IKAA CC1=C(C(=O)Nc2ccccc2)C(c2ccc(C)cc2)C(C(=O)Nc2ccccc2)=C(C)N1 19924426 HTVZYYOMXWWQJE-UHFFFAOYSA-N 437.543 5.507 0 50 IKAA CCOc1cc(OCC)cc(C(=O)Nc2ccc(O)c(-c3nc4cc(C)c(C)cc4o3)c2)c1 22135474 YWLKCOZOAUGENJ-UHFFFAOYSA-N 446.503 5.867 0 50 IKAA Fc1cccc(Cl)c1[C@@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccc(Cl)cc3)=NN21 25782874 WWUJVYCIVPUKRG-UGKGYDQZSA-N 447.724 7.028 0 50 IKAA O=C(NCc1ccccc1)/C(=C\c1cccc(Oc2ccccc2)c1)NC(=O)c1ccccc1 33154743 CEIHDIRGSRKJAO-NHFJDJAPSA-N 448.522 5.566 0 50 IKAA C[C@@H](Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)N(C)c1ccccc1F 35975524 ADDQHLREJDZPMT-CQSZACIVSA-N 440.858 5.843 0 50 IKAA in-vitro COc1cccc(-c2nc3cc(Cl)ccc3cc2CN[C@H](C)c2cccs2)c1OC 64045189 HJIRHJSFSAPRBI-OAHLLOKOSA-N 438.980 6.485 0 50 IKAA Cc1nc2c(s1)[C@H](N(C)C(=O)c1ccc(Oc3ccc(C(F)(F)F)cn3)cc1)CCC2 170624873 HIULEUYQWROVCX-GOSISDBHSA-N 447.482 5.807 0 50 IKAA CC(C)(C)C[C@@H](OC(=O)c1[nH]nnc1-c1ccccc1)c1ccc(Br)cc1 1875335805 HWSMHTPFLQJLOL-QGZVFWFLSA-N 428.330 5.569 0 50 IKAA COc1cccc([C@H](C)c2nc(-c3cccc(S(C)(=O)=O)c3)nn2[C@@H](C)C(C)(C)C)c1 1875349286 SKBFKTQAGRXXGW-IRXDYDNUSA-N 441.597 5.116 0 50 IKAA COc1ccc2c(c1)c(C(=O)N[C@@H](CN(C)C)c1ccccc1C)c(C)n2C1CCCCC1 1875357297 AFCHLWVQYPRPAS-VWLOTQADSA-N 447.623 5.805 0 50 IKAA CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3cccs3)c2C(=O)N2CCCCC2)C1 643923 BHPMPNLYBIODNW-HNNXBMFYSA-N 430.639 5.839 0 50 IKAA CCc1cccc(CC)c1NC(=O)c1ccc(C(=O)Nc2c(CC)cccc2CC)nc1 656054 BVAZYEOENHCLJJ-UHFFFAOYSA-N 429.564 5.836 0 50 IKAA COc1ccc(-n2nc3ccc(NC(=O)c4ccc(-c5ccc(Cl)cc5)o4)cc3n2)cc1 722616 WNXRVZSOSDJXCV-UHFFFAOYSA-N 444.878 5.595 0 50 IKAA Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc(Br)cc1 1197914 YVBCLQQPCAJWPP-UHFFFAOYSA-N 426.097 5.972 0 50 IKAA CC1(C)[C@]2(C)CC[C@@]1(C(=O)Nc1ccccc1C(F)(F)F)c1nc3ccccc3nc12 2172514 KOVQRPKIMYZUMM-PKTZIBPZSA-N 425.454 5.616 0 50 IKAA O[C@H](CNc1cccc2ccccc12)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 2305972 BHHYVEROOBDYIB-LJQANCHMSA-N 435.354 6.728 0 50 IKAA COc1cc(Br)c(Nc2nc(-c3cccs3)cs2)c(Br)c1 2878756 XGIIDLDFPMDCDJ-UHFFFAOYSA-N 446.189 6.149 0 50 IKAA Cn1cc(-c2nc(-c3ccccc3)c(-c3ccc(-c4ccccc4)cc3)[nH]2)c2ccccc21 2900457 GZRZMWSTERXQEQ-UHFFFAOYSA-N 425.535 7.569 0 50 IKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccncc2)cc1 8426661 UMLPMZKGGPUJSG-IFMALSPDSA-N 436.309 5.095 0 50 IKAA FC(F)(F)c1cccc(N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccccc2Cl)c1 8427277 RQUKCQIIDVSERG-NRFANRHFSA-N 435.276 7.368 0 50 IKAA O=C(NCC12CC3CC(CC(C3)C1)C2)c1cnn2c1N[C@H](c1ccco1)C[C@H]2C(F)(F)F 12374897 PHVXLAKSMKFXKE-FKPDRRRYSA-N 448.489 5.083 0 50 IKAA COC(=O)c1c(NC(=O)C23CC4CC(CC(C4)C2)C3)sc2c1CC[C@H](c1ccccc1)C2 12649760 DNMKIBDYUVILJU-KVHHZJNNSA-N 449.616 5.962 0 50 IKAA O=C(c1cccc(F)c1)N(Cc1ccncc1)Cc1ccc(OC[C@@H]2CC=CCC2)cc1 14988724 HXXNMHAKIAQLPO-HSZRJFAPSA-N 430.523 5.798 0 50 IKAA O=C(Nc1nnc(C2CCCCC2)s1)c1cc(-c2cccnc2)nc2ccc(Cl)cc12 16392572 SPHBGTXLSWIZBY-UHFFFAOYSA-N 449.967 6.102 0 50 IKAA Cc1noc(C)c1COc1ccc(C(=O)Nc2c(C)nn(Cc3ccc(F)cc3)c2C)cc1 20616911 GALCIJNDMFYCJT-UHFFFAOYSA-N 448.498 5.123 0 50 IKAA Brc1ccc2c(c1)[C@H]1CC(c3ccc4ccccc4c3)=NN1C1(CCCC1)O2 25576622 IBGHFIKHBLJQFH-JOCHJYFZSA-N 433.349 6.416 0 50 IKAA Cc1cccc([C@@H](O)c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)c1C 35178160 MKKCRASVHNCBJA-SSEXGKCCSA-N 444.578 6.422 0 50 IKAA in-vitro CCOc1ccc2nc(SCC(=O)NCCc3c(C)[nH]c4c(F)cccc34)sc2c1 252487936 IFDAIHHDBXNGIJ-UHFFFAOYSA-N 443.569 5.075 0 50 IKAA COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@@]12C 253614024 FVYCOKNQUSFTBH-PDKRMLGASA-N 448.644 5.137 0 50 IKAA CCOC(=O)c1ccc(NC(=O)c2oc3ccccc3c2NC(=O)Cc2ccsc2)cc1 1775975517 CARYTDSBYZMHQB-UHFFFAOYSA-N 448.500 5.105 0 50 IKAA Cc1cc(Br)cc(C)c1S(=O)(=O)Nc1ccc2ccc(Cl)c(C)c2n1 2325841803 GSBQKVRXZQILBF-UHFFFAOYSA-N 439.762 5.377 0 50 IKAA Cc1ccc(-c2nc3ncccc3o2)cc1NC(=S)NC(=O)c1cccc2ccccc12 1177606 JUOXEOMSLHFFQY-UHFFFAOYSA-N 438.512 5.478 0 50 IKAA COc1ccc(-c2cc(C(=O)O[C@@H](C)C(=O)c3ccc(C)cc3)c3cccc(C)c3n2)cc1 2079350 ILEGMPFJEPEIOD-IBGZPJMESA-N 439.511 5.955 0 50 IKAA COc1ccc(-n2c(SCc3ccccc3)nc3sc4c(c3c2=O)CCCC4)cc1 2081412 IODUMZAJXLGNOK-UHFFFAOYSA-N 434.586 5.627 0 50 IKAA CCn1c(SCC(=O)Nc2ccccc2C(C)C)nc2sc3c(c2c1=O)CCCC3 2349498 DLPSMCIJJJQFSP-UHFFFAOYSA-N 441.622 5.211 0 50 IKAA CCn1c(SCc2c(Cl)cccc2Cl)nc2sc3c(c2c1=O)CCCC3 2399253 OQZKLTPNRQYCRM-UHFFFAOYSA-N 425.406 5.956 0 50 IKAA Cc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1sc2ccccc2c1Cl 2969662 LBDRRTWMYKOWRE-UHFFFAOYSA-N 434.973 7.392 0 50 IKAA CC(C)Oc1ccc([C@H](CC(=O)O)NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)cc1 3623813 DZVSTVQGSQPIJS-ZCYQVOJMSA-N 449.572 5.639 0 50 IKAA Cc1nc(C)c(C(=O)Nc2ccccc2)c(-c2ccc(F)cc2)c1C(=O)Nc1ccccc1 4542960 JMUYXVVNYZEWKB-UHFFFAOYSA-N 439.490 6.009 0 50 IKAA O=C(C1CCN(Cc2ccccc2F)CC1)N(CCc1ccccc1)Cc1ccccc1 4548617 VSRJCXJUBSZGNR-UHFFFAOYSA-N 430.567 5.309 0 50 IKAA CCN(CC)CCON(CCC(c1ccccc1)c1ccccc1)[C@@H](C)c1ccccc1 6139177 LFMPJPVRZAGMDH-VWLOTQADSA-N 430.636 6.545 0 50 IKAA CCOc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(OC)cc4)=NN32)cc1 6601764 LGKFCFJNPBUVHO-ZCYQVOJMSA-N 434.923 5.990 0 50 IKAA COc1c(F)c(F)c(C(=O)Nc2cccc(-c3nc4ncccc4o3)c2C)c(F)c1F 9594767 RTWNSSUGOPMAJA-UHFFFAOYSA-N 431.345 5.016 0 50 IKAA CCc1nnc2sc(-c3ccc(C)c(NC(=O)CSc4ccc(Cl)cc4)c3)nn12 10035074 NATXITISJJVTFZ-UHFFFAOYSA-N 443.985 5.108 0 50 IKAA c1ccc(C2=NN(c3ccccc3)[C@H](c3cn(-c4ccccc4)nc3-c3cccnc3)C2)cc1 12558306 XIEYHKHAXPJUMR-NDEPHWFRSA-N 441.538 6.290 0 50 IKAA O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1c1cccc(Oc2ccccc2)c1 13475777 FATARFJJBKFUSF-SALAOISXSA-N 443.502 5.876 0 50 IKAA Cc1cccc(-c2cnc(C)nc2[C@@H]2CCCN(C(=O)c3cc4cc(F)ccc4[nH]3)C2)c1 14884181 UFTOLAKDVBCJJU-LJQANCHMSA-N 428.511 5.401 0 50 IKAA COCCN(Cc1cc2ccc(OC)cc2nc1-c1cccc(C)c1)C(=O)CC1CCCC1 15002795 YCBQKZXFUGMLIB-UHFFFAOYSA-N 446.591 5.774 0 50 IKAA CCc1c(C)sc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)c1C(=O)Nc1ccc(Cl)cc1 19648358 OKWLPUNEHHOMGI-IRXDYDNUSA-N 448.972 5.354 0 50 IKAA O[C@@H](c1cccs1)C1CCN(Cc2c[nH]nc2-c2ccc(-c3ccccc3)cc2)CC1 23159379 SAHSJPSXHNGDMA-AREMUKBSSA-N 429.589 5.751 0 50 IKAA Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@]2(C)C(=O)[C@@]3(C)C(c3ccccc3)=C2c2ccccc2)cc1 100452816 ZPPGVVUUFXRXQE-UAPGQXJBSA-N 447.534 5.321 0 50 IKAA O=C(N1CCCC[C@H]1c1ccccc1)n1cc(-c2ccc(-c3cccc(CO)c3)cc2)nn1 169340067 GICNKPZHUCVFNM-SANMLTNESA-N 438.531 5.300 0 50 IKAA in-vitro Fc1cccc([C@@H]2C[C@@H]2CNc2nc(-c3ccccc3)nc3nc(-c4ccccc4)oc23)c1 1775977462 USAJPZSTFXHAID-IRLDBZIGSA-N 436.490 6.307 0 50 IKAA CCOC(=O)c1cc(C(=O)c2ccc3ccccc3c2)n2cnc(-c3ccc(O)cc3)cc12 626822 NEJHBQUTFKFFSD-UHFFFAOYSA-N 436.467 5.268 0 50 IKAA Cc1cccc2sc(NC(=O)c3ccn(COc4c(Cl)cccc4Cl)n3)nc12 2795512 GJHOQAAPGTXDMH-UHFFFAOYSA-N 433.320 5.397 0 50 IKAA O=C(Nc1ccc(F)cc1)Nc1nnc(CSCc2ccc(Cl)cc2Cl)s1 2978265 URLGXPGFCORHED-UHFFFAOYSA-N 443.356 6.061 0 50 IKAA O=C(NCCc1ccc(Cl)cc1)c1ccc(C[S@@](=O)Cc2ccccc2Cl)o1 8589237 ATAHQUPOQNXSPJ-MUUNZHRXSA-N 436.360 5.008 0 50 IKAA COc1cccc2c1O[C@H](c1ccc(Cl)cc1)N1N=C(c3ccc(Cl)cc3)C[C@H]21 9045451 WUFXKPYTZMTPCB-NFBKMPQASA-N 425.315 6.244 0 50 IKAA CCC(CC)C(=O)Nc1cccc(C(=O)Nc2nnc(Cc3ccc(Cl)cc3)s2)c1 10059727 GKTMMKIHWHYMRT-UHFFFAOYSA-N 442.972 5.409 0 50 IKAA CC(C)COc1ccc(CN(Cc2ccncc2)C(=O)/C=C/c2ccccc2Cl)cc1 12185270 AZXFOGBHGKSPCS-FMIVXFBMSA-N 434.967 6.012 0 50 IKAA CC1=C(C(=O)OC2CCCCCCC2)[C@@H](c2ccccc2OCc2ccccc2)NC(=O)N1 12416508 DGQZXZWNTVVIED-RUZDIDTESA-N 448.563 5.550 0 50 IKAA CCCc1ncc(CN2CCC(C(=O)Nc3ccc(-c4cccc(C)c4)cc3)CC2)cn1 12594492 MYOAZMZHSZCAHV-UHFFFAOYSA-N 428.580 5.255 0 50 IKAA S=C(Nc1cc(Cl)cc(Cl)c1)Nc1nn(Cc2ccccc2Cl)cc1Cl 13330378 WZDBSDRXHLXFCD-UHFFFAOYSA-N 446.190 6.354 0 50 IKAA Clc1cccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4cccs4)=NN23)c1 13512308 VAMUOLJAIJQGGF-XLIONFOSSA-N 445.769 6.406 0 50 IKAA COc1cc(CN2Cc3cc(C)ccc3O[C@H](c3ccsc3)C2)cc(OC)c1OC 14888707 QDJNMXUXILEZBS-QHCPKHFHSA-N 425.550 5.218 0 50 IKAA O=C(CCCc1ccccc1)Nc1sc2c(c1C(=O)NCc1ccccc1)CCCCC2 19645232 QTBOBWDNXYUDLW-UHFFFAOYSA-N 446.616 5.908 0 50 IKAA CCOc1ccc(C2=C(CN3CCOCC3)[C@H](c3ccccc3)c3ccccc3O2)cc1 19721059 NULFYNLVJABQEB-HHHXNRCGSA-N 427.544 5.353 0 50 IKAA O=C(CSC1=N/C(=C/c2ccc(F)cc2)C(=O)N1c1ccccc1)c1ccc(F)cc1 19912093 RZUHOQDIUKHVIX-KGENOOAVSA-N 434.467 5.325 0 50 IKAA CCOC(=O)Cn1nc(C2CC2)c2c(C(F)F)cc(-c3ccc(Cl)c(Cl)c3)nc21 20615255 JVEOFVAAEQPPCF-UHFFFAOYSA-N 440.277 5.783 0 50 IKAA O=C(Nc1ccc(-n2cncn2)cc1)Nc1ccccc1Nc1c(Cl)cccc1Cl 1875272737 GXUYQINIJXVNNE-UHFFFAOYSA-N 439.306 5.962 0 50 IKAA N[C@@H](C(=O)Nc1ccc(Sc2ccccn2)c(Cl)c1)c1cccc(C(F)(F)F)c1 2325824582 HWIFFLKSXVWLCS-GOSISDBHSA-N 437.874 5.544 0 50 IKAA O=C(c1ccc(Br)cc1)N1N=C(c2ccccc2)C[C@@H]1c1nc2ccccc2[nH]1 842137 PZRGNUYBZGGEIO-OAQYLSRUSA-N 445.320 5.317 0 50 IKAA CC1(C)CC(=O)c2sc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)nc2C1 1132725 UIYXGKNCCINGFM-UHFFFAOYSA-N 427.529 5.766 0 50 IKAA Cc1ccc(NC(=O)c2ccc(CN(c3cccc(Cl)c3)S(C)(=O)=O)cc2)c(C)c1 1189983 FNDAEYBHNJDGLW-UHFFFAOYSA-N 442.968 5.175 0 50 IKAA Cc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccccc2F)N2NC=NC2=N3)cc1 2252814 ONCNOMCVRTYXEL-BJKOFHAPSA-N 444.897 5.592 0 50 IKAA O=C(Cc1cccc2ccccc12)Nc1ccccc1NC(=O)Cc1cccc2ccccc12 2832954 BWSOYJWFSHEUOH-UHFFFAOYSA-N 444.534 6.355 0 50 IKAA CCc1ccc2oc(-c3ccc(NC(=O)c4sc5ccccc5c4Cl)cc3)nc2c1 2970019 HRBITUVAVMKELQ-UHFFFAOYSA-N 432.932 7.178 0 50 IKAA CCCCSc1nnc2c(n1)O[C@@H](c1ccccn1)Nc1ccc(Br)cc1-2 8396874 HKDABOBJFBJBHC-KRWDZBQOSA-N 444.358 5.091 0 50 IKAA Cc1ccsc1C(=O)N1CCC[C@@H](C(=O)Nc2cccc(-c3cc4ccccc4[nH]3)c2)C1 11773858 QTDAJFSMWHQWGG-HXUWFJFHSA-N 443.572 5.696 0 50 IKAA CCn1nc(C)c(CNCc2cn(-c3ccc(F)cc3F)nc2-c2ccccc2C)c1C 12073533 MIRVHLDDMZHPHP-UHFFFAOYSA-N 435.522 5.249 0 50 IKAA CC(=O)c1cc(CN2CCCC[C@@H]2C(=O)Nc2ccc(Oc3cccnc3)cc2)cs1 12315083 HWSGRAOFRUWQNT-JOCHJYFZSA-N 435.549 5.131 0 50 IKAA Cc1cc(-c2nn(-c3ccccc3F)cc2CN(C)[C@@H](C)c2nccs2)c(C)s1 12701741 IDRQBBMWSPHQEH-HNNXBMFYSA-N 426.586 6.006 0 50 IKAA Cc1ccc(C(=O)[C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN23)cc1 13616442 DBRDMRYRNIAUTP-URXFXBBRSA-N 437.326 6.054 0 50 IKAA CC(C)(C)NC(=O)[C@H]1[C@H]2C[C@@]3(Oc4ccc5ccccc5c42)N1c1ccccc1C3(C)C 215765128 CRSMIGCCDJDVOE-QHPDVLMOSA-N 426.560 5.497 0 50 IKAA O=S(=O)(Oc1ccc(C2SCCS2)cc1)c1cnc(-c2ccc(F)cc2)s1 2325879239 NQILKFPKRJKTMA-UHFFFAOYSA-N 439.580 5.196 0 50 IKAA Fc1ccc([C@@H](COc2ccccc2)NCc2cc(-c3cccs3)on2)cc1Cl 2325879628 BHMVAVNKUHJPSZ-HXUWFJFHSA-N 428.916 6.106 0 50 IKAA O=C(Nc1cccc(Cn2cccn2)c1)c1cc(-c2cccnc2)nc2ccc(Cl)cc12 1074057 GHUPSPPDPPAHAB-UHFFFAOYSA-N 439.906 5.447 0 50 IKAA Cc1ccc2nc(-c3ccc(C)c(NC(=S)NC(=O)COc4ccccc4)c3)oc2c1 1181031 WGTWAVNAMNMXAV-UHFFFAOYSA-N 431.517 5.004 0 50 IKAA Cc1c(NC(=S)NC(=O)/C=C/c2ccco2)cccc1-c1nc2cc(Cl)ccc2o1 1181079 XVNINMNCPHNHKG-CSKARUKUSA-N 437.908 5.576 0 50 IKAA COC(=O)c1c(NC(=O)[C@@H](C)Oc2cccc(Cl)c2)sc2c1-c1ccccc1CC2 2768189 WNFZBDFNHYCPSC-CYBMUJFWSA-N 441.936 5.360 0 50 IKAA COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1cccc(OCc2ccccc2)c1 2861722 FAPYVMXLTWAPAT-UHFFFAOYSA-N 442.471 5.372 0 50 IKAA Cc1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)N(CCC3=CCCCC3)C2=O)cc1 8599580 GGIQWTJMDYRQNX-HSZRJFAPSA-N 449.526 5.191 0 50 IKAA O=C(CSc1nc2ccccc2nc1Cc1ccccc1)N1CCCc2ccccc21 8619658 YYEPHWCETVTBNG-UHFFFAOYSA-N 425.557 5.292 0 50 IKAA CC(=O)c1cc(CN(C)C[C@@H]2CCCN(CCc3cccc(C(F)(F)F)c3)C2)cs1 12431728 RZVREZBKURXSKY-IBGZPJMESA-N 438.559 5.356 0 50 IKAA CCOC(=O)[C@@H](C(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1)C1CCCCC1 15686630 UPSMKRFONYISLS-JOCHJYFZSA-N 436.577 5.970 0 50 IKAA COc1ccc(-n2nc(C3CC3)c3c(C(F)F)cc(C45CC6CC(CC(C6)C4)C5)nc32)cc1 20603629 IYNNETYQUZSIQP-UHFFFAOYSA-N 449.545 6.712 0 50 IKAA Cc1cccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3cccc(C)c3)cc2)c1 34257313 ZWZXDJMNYGRYNP-UHFFFAOYSA-N 440.590 9.243 0 50 IKAA CC1(C)CC(O)=C[C@@]2(C1)Oc1c(Cl)cc(Cl)cc1[C@H]1CC(c3ccccc3)=NN12 100729052 HCTSMTJNYAKKHU-OFNKIYASSA-N 429.347 6.495 0 50 IKAA COc1ccc2c(ccn2CCCN2CC(O)=C(c3nc(-c4ccccc4)cs3)C2=N)c1 252523090 BWLSIZSBCGSOTF-UHFFFAOYSA-N 444.560 5.426 0 50 IKAA COC1(OC)CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@]2(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@H]32)C1 254743527 GAQBBTSXSYYOIK-NYOAEMNJSA-N 432.733 8.097 0 50 IKAA COc1cc(OC)c2cc([C@@H]3CC(c4ccccc4)=NN3C(=O)C(C)C)c(Cl)nc2c1 328597039 CSBYYNYAORIWDK-NRFANRHFSA-N 437.927 5.239 0 50 IKAA O=C(c1ccc(F)cc1)N(Cc1ccc(OCc2ccc(Cl)cc2)cc1)c1ccccn1 1857799545 JMHSUJMVBJVEHQ-UHFFFAOYSA-N 446.909 6.300 0 50 IKAA C[C@H](NC[C@@H](c1ccccc1)c1c[nH]c2ccccc12)C(=O)Nc1ccc2ccccc2c1 1875253627 GXWASSYFSYIEFC-FNZWTVRRSA-N 433.555 6.070 0 50 IKAA O=C(Nc1ccc(Nc2nc3ccccc3[nH]2)cc1)c1ccc(-c2cccc(F)c2)s1 1875353118 KFUQPDAPUHGISQ-UHFFFAOYSA-N 428.492 6.426 0 50 IKAA Cc1cc2nnc(SCC(=O)c3cc(C)n(Cc4ccco4)c3C)n2c2ccccc12 628616 WFQNTVKEFFCTGQ-UHFFFAOYSA-N 430.533 5.226 0 50 IKAA CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1c[nH]c2ccccc12 1065046 RJHHEWCAFOBMEC-UHFFFAOYSA-N 445.470 5.196 0 50 IKAA COc1cccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4ccccc4o3)c2)c1 1171482 ZIXKQSSHKFNSGB-UHFFFAOYSA-N 437.908 5.284 0 50 IKAA O=C(Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1)c1cncc(Br)c1 1181681 PXRXPTGFKPCGLF-UHFFFAOYSA-N 428.673 5.558 0 50 IKAA CCN(Cc1ccccc1)N1C(=O)[C@](CCCN(C)C)(c2ccccc2)c2ccccc21 2010175 RBFWBYHQTHKRMN-MUUNZHRXSA-N 427.592 5.098 0 50 IKAA CC[C@H](Sc1nc(C)cc(C)n1)C(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1 2745881 GGWGNSIVMRYNLZ-FQEVSTJZSA-N 448.617 6.188 0 50 IKAA O=C(Nc1c(Cl)cc(Cl)cc1C(=O)N1CCOCC1)c1ccc(Cl)cc1Cl 2835468 GYCTYKITUAQOTL-UHFFFAOYSA-N 448.133 5.025 0 50 IKAA CSc1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)cc2C)c1 2881064 PEVKBHFZUPHTTA-UHFFFAOYSA-N 440.590 5.387 0 50 IKAA COc1ccc(-c2nnc(Nc3ccc(OC(F)(F)Cl)cc3)c3ccccc23)cc1 3672575 KFJAJDCTCQRIBZ-UHFFFAOYSA-N 427.838 6.217 0 50 IKAA Cc1ccsc1C(=O)NCCOc1cccc(CN(C)Cc2cccc3cccnc23)c1 11868785 AHXPOUODBPGBAS-UHFFFAOYSA-N 445.588 5.046 0 50 IKAA CN(C)[C@H](c1ccccc1)c1nnnn1[C@@H](/C=C\c1ccc(Cl)cc1Cl)C(C)(C)C 12381209 SMDIIMSRSWPTII-RYHXUKFKSA-N 444.410 5.932 0 50 IKAA C[C@H](c1nccs1)N(C)Cc1cc(-c2ccccc2)ccc1OCC(=O)N1CCCCC1 14880457 IXYZQFCWJBHZIS-HXUWFJFHSA-N 449.620 5.394 0 50 IKAA CCN1CCN(c2c(Cl)cccc2NC(=O)C(c2ccccc2)c2ccccc2)CC1 16383801 XKZUYTUOOGYCMS-UHFFFAOYSA-N 433.983 5.253 0 50 IKAA CCOc1ccc(NC(=O)Nc2nnc(CSCc3ccc(Cl)cc3)s2)cc1 16946518 MKVWRROOQLLRLR-UHFFFAOYSA-N 434.974 5.668 0 50 IKAA Sc1nnc(CSCc2c(Cl)cccc2Cl)n1-c1ccc2c(c1)OCCO2 19631363 SLFFWSRTBFRIAI-UHFFFAOYSA-N 440.377 5.067 0 50 IKAA CCCCc1ccc(-c2csc(NC(=O)CC3(CC(=O)O)CCCC3)c2C(N)=O)cc1 19636926 ZBBSFSXZOUPCEL-UHFFFAOYSA-N 442.581 5.220 0 50 IKAA CC[C@@H](C)c1ccc(S(=O)(=O)N(Cc2ccn(CC)n2)c2ccc(C(C)C)cc2)cc1 20608151 VJDURHNUWLXVJB-HXUWFJFHSA-N 439.625 5.935 0 50 IKAA C[Si](C)(C)CCC[C@H](OP(=O)(Oc1ccccc1)Oc1ccccc1)C(F)(F)F 195782182 LSHFZHSXLQZTNW-IBGZPJMESA-N 446.478 7.318 0 50 IKAA Cc1ccccc1-c1nc(CN2CCC(C(=O)N[C@H](C)CCc3ccccc3)CC2)c(C)o1 1775996536 SQFNCGYMKGHAMN-OAQYLSRUSA-N 445.607 5.308 0 50 IKAA O=C(Nc1ccc(NC(=O)c2cccc3c(Br)cccc23)cc1)c1ccco1 834906 QGDQATSKOIGONJ-UHFFFAOYSA-N 435.277 5.700 0 50 IKAA C[C@@H]1CCC[C@@H](C)N1C(=O)CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1 890822 HKYSASGQCBUYAO-CHWSQXEVSA-N 427.467 5.183 0 50 IKAA CC(C)c1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)c(Cl)c3)n2C)cc1 1115382 FNRQUNJMESUQCZ-UHFFFAOYSA-N 435.380 5.643 0 50 IKAA Cc1ccc(C)c(NC(=S)N[C@@H](NC(=O)c2ccccc2C)C(Cl)(Cl)Cl)c1 1446558 YPYYJULILFLUOF-QGZVFWFLSA-N 444.815 5.025 0 50 IKAA O=C(Oc1ccc(OCc2ccccc2)cc1)c1ccccc1I 1865490 QHJUMILTEXSXAR-UHFFFAOYSA-N 430.241 5.089 0 50 IKAA COc1cc(/C=C/C(=O)Nc2cccc(C(F)(F)F)c2)ccc1OCc1ccccc1 1910206 DZRCEMCOTSBGGP-ACCUITESSA-N 427.422 5.945 0 50 IKAA Cc1cccc(-c2cc(C(=O)NCCc3ccccc3)c3cc(Br)ccc3n2)c1 2111082 HMTGEALYXURILP-UHFFFAOYSA-N 445.360 5.945 0 50 IKAA CCc1ccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4ccccc4s3)c2)cc1 2170288 KAYPRAKZRXJXNO-UHFFFAOYSA-N 433.558 5.358 0 50 IKAA Cc1c(NC(=O)COc2ccc(Cl)cc2Cl)cccc1-c1nc2ccccc2s1 2811534 HHNDXKAJVBPXAA-UHFFFAOYSA-N 443.355 6.596 0 50 IKAA CCCCSc1nnc2c(n1)O[C@H](c1cccc(Cl)c1)N(C(C)=O)c1ccccc1-2 2822698 FLOKOJBOOAHYEJ-OAQYLSRUSA-N 440.956 5.528 0 50 IKAA Cc1cccc(CSc2nnc(NC(=O)COc3ccc(C(C)(C)C)cc3)s2)c1 3612686 XZAJBXQSVFCKSS-UHFFFAOYSA-N 427.595 5.454 0 50 IKAA O=C(c1ccc(N2CCCCC2)cc1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccccn1 11668222 AFQZAXBDYKKEIX-MHZLTWQESA-N 436.559 5.341 0 50 IKAA C[C@@H](CNC(=O)c1cccc2ccccc12)Oc1cccc(CN(C)Cc2ccoc2)c1 11963454 LJQFUHSKUYGMFL-FQEVSTJZSA-N 428.532 5.262 0 50 IKAA COc1ccc2oc(-c3ccc(NC(=O)C(C)(C)Oc4ccc(Cl)cc4)cc3)nc2c1 12381188 RFGSTVZWYLHBFH-UHFFFAOYSA-N 436.895 5.953 0 50 IKAA COc1ccc(OC)c(-c2nc(Nc3ccc(Cl)cc3Cl)sc2CC(=O)O)c1 13425545 XUGAUTWKVAJRRK-UHFFFAOYSA-N 439.320 5.505 0 50 IKAA CCc1c(C)sc(NC(=O)[C@@H]2CC(C)=C(C)C[C@@H]2C(=O)O)c1C(=O)Nc1ccccc1 19632195 JJCSVAKUYADSHP-MOPGFXCFSA-N 440.565 5.257 0 50 IKAA O=C(c1cc(-c2ccccn2)nc2c(Cl)cccc12)N1CCN(c2ccccc2F)CC1 19645412 QSTHWGKINGOFIS-UHFFFAOYSA-N 446.913 5.052 0 50 IKAA Cc1ccc(-c2nn(S(=O)(=O)c3ccc(Cl)cc3)c(-c3ccc(C)cc3)c2C)cc1 20617859 MXYAOYFPUGMJCB-UHFFFAOYSA-N 436.964 6.033 0 50 IKAA Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CN(Cc1ccncc1)C[C@@H]1CCCO1 55090228 FRSXFUUKBYJMHD-SANMLTNESA-N 439.559 5.893 0 50 IKAA c1ncn([Sn](C2CCCCC2)(C2CCCCC2)C2CCCCC2)n1 169811545 ONHBDDJJTDTLIR-UHFFFAOYSA-N 436.232 6.075 0 50 IKAA in-vitro CO[C@@H]1C=C2CC[C@@H]3[C@H](CC[C@]4(C)[C@H]3CC[C@@]4(O)CSc3nccn3C)[C@]2(C)CC1 2080827999 BNOQCYMVNKKTQV-HQMJNIILSA-N 430.658 5.221 0 50 IKAA O=C(Nc1ccn(Cc2ccccc2F)n1)c1ccc(COc2ccccc2Cl)cc1 653861 SIXLGGLREGGDSV-UHFFFAOYSA-N 435.886 5.555 0 50 IKAA CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1cc(-c2nc3ncccc3o2)ccc1Cl 1067090 OCALMWJEGIYRKW-UHFFFAOYSA-N 442.302 5.993 0 50 IKAA C[C@H](NC(=O)c1ccccc1NC(=O)COc1ccc(Cl)cc1Cl)c1ccccc1 1142062 SSLALFCPSPIGGL-HNNXBMFYSA-N 443.330 5.502 0 50 IKAA COc1cc(/C=C/C(=O)Nc2ccc(N(C)C)cc2)ccc1OCc1ccc(Cl)cc1 1768479 USXNJYCANSWSLT-VIZOYTHASA-N 436.939 5.646 0 50 IKAA CCOC(=O)c1c(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)sc2c1CCC2 1886770 CCFBUWHMLIIGAS-SNVBAGLBSA-N 428.337 5.126 0 50 IKAA CCCOc1ccc([C@H](CC(=O)c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1 2276921 GAVGLKMTUCJQBT-DEOSSOPVSA-N 442.964 5.917 0 50 IKAA CCCCCNc1nc(OCC(F)(F)F)nc(N(c2ccccc2)c2ccccc2)n1 2810029 HBYXDQSUJBJVMX-UHFFFAOYSA-N 431.462 5.885 0 50 IKAA biogenic COc1ccc(-n2c(CCc3ccccc3)nnc2SCC(=O)c2ccccc2)cc1 2843783 YSBBEACYXDQOKL-UHFFFAOYSA-N 429.545 5.036 0 50 IKAA Cc1ccc2nc(-c3ccc(C)c(NC(=S)NC(=O)c4ccccc4Cl)c3)oc2c1 2950930 VJWAGXNZLQYHPB-UHFFFAOYSA-N 435.936 5.892 0 50 IKAA COc1c(C(=O)Nc2ccc(Cc3ccncc3)cc2)cc2ccccc2c1Br 6395258 KMMYYVYEERLYMJ-UHFFFAOYSA-N 447.332 5.849 0 50 IKAA COc1cc2c(cc1NC(=O)COc1ccc(C)cc1Br)oc1ccccc12 8816289 MDIHIXPXADZLKO-UHFFFAOYSA-N 440.293 5.683 0 50 IKAA CN(Cc1cccs1)C(=O)c1cc(Cl)ccc1OC1CCN(C2CCCC2)CC1 12314727 CLJRIUTVDNBXLF-UHFFFAOYSA-N 433.017 5.460 0 50 IKAA Cc1ccc(O[C@@H](C)C(=O)Nc2ccccc2NC(=O)[C@@H](C)Oc2ccc(C)cc2)cc1 12461721 ZTXDZHKTBXLEGY-BGYRXZFFSA-N 432.520 5.115 0 50 IKAA C[C@@H](NC1CCN(c2cccc(NC(=O)c3ccncc3)c2)CC1)c1ccc(Cl)cc1 15068814 YMKUHGQVCWTRDC-GOSISDBHSA-N 434.971 5.307 0 50 IKAA CCOC(=O)[C@H](C(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1)C1CCCCC1 15686627 UPSMKRFONYISLS-QFIPXVFZSA-N 436.577 5.970 0 50 IKAA COc1cccc(N2CCN(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)CC2)c1 18254356 ZBLQMAXOODFIHB-UHFFFAOYSA-N 445.950 5.184 0 50 IKAA CCOc1ccccc1[C@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccc(Cl)cc3)=NN21 25582292 IOCFQSZAKAGXAA-XUZZJYLKSA-N 439.342 6.634 0 50 IKAA COc1cc(-c2cc(C)c3cccc(OC)c3n2)cc2c1OCCN(Cc1cccs1)C2 55133287 HIRJFDPRTAXGBF-UHFFFAOYSA-N 446.572 5.684 0 50 IKAA Cc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(-c4ccccc4)ncn3)cc2)c(C)c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c1cc(-c2ccc(Cl)cc2)o[nH]1)c1nc(-c2ccc(Cl)cc2)no1 1875352744 CLBJIRSIFSAWGW-NSHDSACASA-N 444.278 5.003 0 50 IKAA CC1(C)Cc2cc(C(=O)O[C@@H](Cn3ccnc3)c3ccc(Cl)cc3Cl)sc2C1 2325874710 YCHZBVGLKOYRSU-KRWDZBQOSA-N 435.376 5.975 0 50 IKAA Cc1cccc(OCC(=O)Nc2ccc3oc(-c4ccc(Cl)c(Cl)c4)nc3c2)c1 1171164 DMISGQFNKSAYTA-UHFFFAOYSA-N 427.287 6.128 0 50 IKAA O=C(O)c1cccc(NC(=O)c2ccc(CSc3ccc(Br)cc3)cc2)c1 1196449 DDWIAVFPVNJBQW-UHFFFAOYSA-N 442.334 5.692 0 50 IKAA O=C(NCCCCNC(=O)c1c(Cl)cccc1Cl)c1c(Cl)cccc1Cl 2098233 PIFAUIWAAKLSSH-UHFFFAOYSA-N 434.150 5.240 0 50 IKAA C[C@H]1CCCCN1C(=O)c1cc(Cl)ccc1NC(=O)c1ccc(Cl)cc1Cl 2182458 LLLBDOXMPZGALK-LBPRGKRZSA-N 425.743 5.914 0 50 IKAA Cc1ccc(NC(=O)CSc2nnc(CSc3ccccc3)n2-c2ccccc2)cc1 2507701 CCBMNNDTBPVOOE-UHFFFAOYSA-N 446.601 5.599 0 50 IKAA Cc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)c1cccc(Cl)c1Cl 2953625 KRRWNTWTOCWLPZ-UHFFFAOYSA-N 439.342 7.486 0 50 IKAA Cc1ccc(C(c2ccc(C)o2)c2cc(Br)cc(Br)c2O)o1 3846752 OIQPXZWSWPFLOS-UHFFFAOYSA-N 426.104 5.900 0 50 IKAA biogenic O=C(CC[C@@H]1CCCN(Cc2nc3ccccc3[nH]2)C1)Nc1ccc(C(F)(F)F)cc1 12302078 HXYMRPQZLDIWLM-INIZCTEOSA-N 430.474 5.213 0 50 IKAA COc1ccc(CN(C(=O)c2ccc(C)cc2)C2CCCC2)cc1OCc1cccs1 12329444 YCGSPQBMUKSZLO-UHFFFAOYSA-N 435.589 6.229 0 50 IKAA O=C(c1ccc(-c2ccccc2)cc1)[C@H]1CCCN(C(=O)Nc2ccc3c(c2)OCO3)C1 12432178 FFDXDMINHPCWEN-NRFANRHFSA-N 428.488 5.209 0 50 IKAA CCN(CC)c1ccc(NC(=O)c2cc(C3CC3)nc3c2c(C)nn3-c2ccccc2)cc1 13961335 BBFNJWACBGAUDQ-UHFFFAOYSA-N 439.563 5.705 0 50 IKAA CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(C(=O)Nc2ccc(SC)cc2)CC1 14958844 ULYWDNBTKACSET-UHFFFAOYSA-N 447.000 5.482 0 50 IKAA COC(=O)c1c(NC(=O)[C@H]2CC(C)=C(C)C[C@@H]2C(=O)O)sc(C)c1-c1ccc(F)cc1 19643449 KCBNWMDCHQKKHY-IRXDYDNUSA-N 445.512 5.035 0 50 IKAA CCSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CCN(Cc1ccccc1)C3 19792376 CHQDLAZWFIKCMO-UHFFFAOYSA-N 447.629 5.426 0 50 IKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2OC32CCCCC2)cc1OC 25579184 RDUMNBJQPUAOQE-IBGZPJMESA-N 447.362 6.215 0 50 IKAA O=C(O)CC1(CNC(=O)C[C@@H](c2ccc(F)cc2)c2ccc(Cl)cc2)CCCCC1 218214311 IJFNIQOVZGCKPR-OAQYLSRUSA-N 431.935 5.543 0 50 IKAA CN(C)c1cccc(C2=NN(C(=S)NCc3ccccc3)[C@H](c3ccc(Cl)cc3)C2)c1 225496394 JOJGPULOUJCMJZ-DEOSSOPVSA-N 449.023 5.632 0 50 IKAA CN(CCO)CC(=O)Nc1ccccc1-c1cc(-c2ccccc2)c2cc(Cl)ccc2n1 225780766 WPQONNWMLJFGJN-UHFFFAOYSA-N 445.950 5.085 0 50 IKAA CC(C)n1ccc2c(NC(=O)c3ccc(N4CCCCS4(=O)=O)cc3Cl)cccc21 253412382 QVMRFGGZYDKEEY-UHFFFAOYSA-N 445.972 5.058 0 50 IKAA CC[C@H](CC1CCCCC1)C(=O)N[C@@H]1C[C@H](Nc2ccc(C(F)(F)F)cn2)C12CCC2 1875338071 NAOKGTIBHWQYMF-YZGWKJHDSA-N 437.550 5.936 0 50 IKAA O=C(c1cc(-c2ccc3ccccc3c2)[nH]n1)N(Cc1ccccc1)C[C@@H](O)c1ccco1 2325873835 VVUXOBKIPNZUFE-RUZDIDTESA-N 437.499 5.199 0 50 IKAA C[C@@H]1CCCCN1C(=O)Nc1ccc(Cc2ccc(NC(=O)N3CCCC[C@H]3C)cc2)cc1 640637 IJPLALOOISYYMS-NHCUHLMSSA-N 448.611 6.090 0 50 IKAA CCC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]12 1092493 BAPOTDZZQQEVJN-VUUXHMSQSA-N 447.456 5.666 0 50 IKAA Cn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1-c1ccc(Cl)cc1 1145476 HUSPNBQZZGSGGE-UHFFFAOYSA-N 427.744 5.173 0 50 IKAA COc1ccc(-c2cc(C(=O)Nc3ccc(F)c(Cl)c3)c3ccccc3n2)c(OC)c1 1200248 REQXNNQTJIPMLL-UHFFFAOYSA-N 436.870 5.964 0 50 IKAA O=C(CSCc1ccc(Br)cc1)NCCSc1ccc(Cl)cc1 2466134 KCYADDCEMJXKRZ-UHFFFAOYSA-N 430.820 5.244 0 50 IKAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccccc1C(=O)NC1CCCCC1 2866770 UTUIZZWGHJNZPQ-AWEZNQCLSA-N 435.351 5.462 0 50 IKAA CCN(CC)c1ccc(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)c(C)c1 2887352 XPYSINSITMLTGM-UHFFFAOYSA-N 431.605 5.486 0 50 IKAA CCSc1nnc2c(n1)O[C@@H](c1ccc(-c3ccccc3Cl)o1)Nc1ccccc1-2 2911612 QJZVSKOCPCTQRX-FQEVSTJZSA-N 436.924 6.067 0 50 IKAA CCOc1cc(/C=C2\N=C(c3ccccc3)OC2=O)ccc1OCCOc1cccc(C)c1 2984322 RZHKMUVPSMNXCQ-QJOMJCCJSA-N 443.499 5.196 0 50 IKAA C[C@@H]1CCCC[C@H]1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccco1)CC2 8685420 FXSYYMGBMPXVBO-DFPCJXSUSA-N 444.531 5.166 0 50 IKAA CSc1nnc2c(n1)O[C@@H](/C(C)=C/c1ccccc1)Nc1ccc(Br)cc1-2 12342781 BYYHWDDTROIKLH-KSEUIEODSA-N 441.354 5.257 0 50 IKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CC[C@H](C)C(C)C)C1 257357632 PDHBBLKLYCTOIR-ACBPFYRISA-N 442.728 8.206 0 50 IKAA COc1ccc(CN2CC[C@@H]2CNc2nc(-c3cccnc3)nc3sc(C)c(C)c23)cc1 1875325070 PXGOJRQHZGFIDS-HXUWFJFHSA-N 445.592 5.065 0 50 IKAA O=C(Nc1ccccc1Br)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12 815307 NPSROSAXMSVZGS-UHFFFAOYSA-N 443.251 5.349 0 50 IKAA CCOC(=O)[C@H](C)Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(C(F)(F)F)oc2c1 1770957 POSUERSDQOZQBN-NSHDSACASA-N 440.801 5.463 0 50 IKAA COC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1c(-c2ccccc2)noc1C 2820848 LFSNGHFQQCNOCX-UHFFFAOYSA-N 432.501 5.726 0 50 IKAA aggregator CC(C)(C)c1ccc(-c2nnc(SCC(=O)NC3CCCCC3)n2-c2ccccc2)cc1 9027304 PURHMDXORNNWFK-UHFFFAOYSA-N 448.636 5.773 0 50 IKAA Cc1ccc(-n2ncc3c2CCC[C@H]3NCc2ccc(Oc3ncccn3)cc2)cc1C 12592398 SOSXFRZVDPDKPE-XMMPIXPASA-N 425.536 5.239 0 50 IKAA COc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)CSc3ccccc3)C2)cc1Cl 12835149 JOQYVXFXPTYVLQ-KRWDZBQOSA-N 447.000 5.098 0 50 IKAA Cc1nc(NCc2cnn(-c3ccccc3)c2)sc1-c1ccn(Cc2ccsc2)n1 15000052 YOQMGHZNACGILF-UHFFFAOYSA-N 432.578 5.223 0 50 IKAA CCn1c2ccccc2c2cc(C3N(Cc4ccccc4)CCN3Cc3ccccc3)ccc21 19320289 GZOMGVPCDWDCNJ-UHFFFAOYSA-N 445.610 6.831 0 50 IKAA O=C1[C@@H]2[C@H]3C=C[C@@H](C3=C3C4CC5CC(C4)CC3C5)[C@H]2C(=O)N1c1cc(Cl)cc(Cl)c1 101664911 GNFWESXQFQMADC-QEALUESVSA-N 440.370 5.668 0 50 IKAA Cc1ccc(C2=NN3[C@H](C(=O)c4ccc(Br)cc4)Oc4ccccc4[C@H]3C2)cc1 239439297 ZSHJBMJNDPORCZ-QPPBQGQZSA-N 447.332 5.510 0 50 IKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(N5CCCC5)=CC[C@]4(C)[C@@H]3CC[C@]12C 248273987 RGRNUVRIJBGXEL-FCEQJLOWSA-N 439.772 8.697 0 50 IKAA CCc1ccccc1NC(=O)CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1 646598 LAAIKKIOOPYFLS-UHFFFAOYSA-N 435.446 5.595 0 50 IKAA C[C@H]1C[C@H](C)CN(C(=O)c2cc3nc(-c4ccc(Cl)s4)cc(C(F)(F)F)n3n2)C1 653910 PYTOSOQQQQKUPK-QWRGUYRKSA-N 442.894 5.248 0 50 IKAA Cc1cccc(C)c1NC(=O)CSc1nnc(COc2ccc(Cl)cc2Cl)o1 656704 VEKHILUNGRXOCD-UHFFFAOYSA-N 438.336 5.303 0 50 IKAA CCN(CC)c1ccc(NC(=O)c2ccc(-c3ccc(Br)cc3)o2)c(C)c1 1069451 BNHNTZVVHUXJHD-UHFFFAOYSA-N 427.342 6.116 0 50 IKAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1 1115715 HELAVOAYVFEPNG-LBPRGKRZSA-N 428.275 5.603 0 50 IKAA Cc1cccc(NC(=O)c2c(NC(=O)CCC(=O)O)sc3c2CC[C@H](C(C)(C)C)C3)c1 1171250 QSLPKEKBAKXEID-HNNXBMFYSA-N 442.581 5.263 0 50 IKAA COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc(Br)cc2)cc1 1175495 GMCAPAIURGWSFF-UHFFFAOYSA-N 448.320 5.563 0 50 IKAA CCc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(OC)cc4)c3)nc2c1 1413879 WODUUAOKTICWJF-UHFFFAOYSA-N 445.544 5.501 0 50 IKAA Cc1c(C)c2c(c(C)c1O)CC[C@](C)(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)O2 2083220 GVJHHUAWPYXKBD-SYZUXVNWSA-N 430.717 8.840 0 50 IKAA biogenic,in-man CC(C)(C)c1ccc(-c2csc(NC(=O)c3ccc(Cl)cc3Cl)c2C(N)=O)cc1 2736043 NDVXOYRFRUVVRS-UHFFFAOYSA-N 447.387 6.371 0 50 IKAA COc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2cccc(Cl)c2)cc1 2917906 LMDQPAJOZJBVBM-RPWUZVMVSA-N 442.906 5.153 0 50 IKAA Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=O)c1cccc(Cl)c1Cl 2925449 BAYPQPCZYQLJDR-UHFFFAOYSA-N 431.706 7.016 0 50 IKAA CSc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2csc(C(C)=O)c2)cc1 11661988 ALHSOBWCEURVFJ-DEOSSOPVSA-N 446.597 5.942 0 50 IKAA CC1=C(CCN2CCC3(CC2)C[C@H]3C(=O)N2CCN(c3ccccc3)CC2)C(C)(C)CCC1 12155709 UASICSNIXFUAOF-SANMLTNESA-N 449.683 5.354 0 50 IKAA Cc1ccc(OCc2nc3ccccc3n2C2CCN(C(=O)c3ccc(C)s3)CC2)cc1 12240836 XHHGFYHCMDWHKJ-UHFFFAOYSA-N 445.588 5.771 0 50 IKAA COc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2cccc3ccccc23)CC1 15064669 SJZJLKMGOQPYRN-UHFFFAOYSA-N 440.547 5.134 0 50 IKAA CCC(C)(C)c1ccc(OCCCCNC(=O)[C@H]2C[C@@H]2c2ccccc2)c(C(C)(C)CC)c1 20562884 DDYQKMQXNMCKSX-RPBOFIJWSA-N 449.679 7.141 0 50 IKAA COc1ccccc1-c1cc(C(F)F)c2c(=O)[nH]c(=S)n(-c3cccc(C)c3C)c2n1 20605602 DQQKPLNVVXAWIN-UHFFFAOYSA-N 439.487 5.673 0 50 IKAA O=C(Cc1nnc(S)nc1CC(=O)c1ccc2ccccc2c1)c1ccc2ccccc2c1 25574157 AVUQFLNYQHMIQN-UHFFFAOYSA-N 449.535 5.318 0 50 IKAA CCN(CC)CC[C@]1(c2ccccc2)C(=O)N(N(C)CCc2ccccc2)c2ccccc21 31880590 TUAQCGMVPNNPGW-GDLZYMKVSA-N 441.619 5.141 0 50 IKAA CCO[C@@H]1C=C2C(C)(C)C=C[C@@]2(C)[C@]2(O)[C@H]3C[C@@H](C)[C@H](OCc4ccccc4)[C@H]3C[C@]12C 71786752 JZJNDCICVNQKOK-KICNEXKKSA-N 436.636 5.933 0 50 IKAA CC(=O)c1ccc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O[C@H](C)C(Cl)=C(Cl)Cl)cc1 101816290 JNWKBUCWBZEDHA-DAXOMENPSA-N 444.742 5.227 0 50 IKAA CC(=O)O[C@@H]1C[C@@H]2[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H]3C[C@@]312 257348542 GTIKQIIGVJEOLB-JFSJIMABSA-N 428.701 7.649 0 50 IKAA COc1ccc(-c2oc3ccc4c(=O)c(-c5ccccc5)c(C)oc4c3c2CC(=O)O)cc1 1848442671 FATOROHILSZOGG-UHFFFAOYSA-N 440.451 5.817 0 50 IKAA O=C(Nc1ccc(O)c(-c2nc3ccccc3s2)c1)[C@H]1C[C@H](C2CCCCC2)CCN1 1875352389 FEJYPZWUTRHXQE-DYESRHJHSA-N 435.593 5.556 0 50 IKAA COc1ccc(CCCOC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1OC 2325853458 QCDZIXJOBSJDFB-UHFFFAOYSA-N 428.569 5.794 0 50 IKAA CCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)c1 1141040 PBRXECJSQHRDBK-UHFFFAOYSA-N 437.952 5.482 0 50 IKAA Cc1ccc(-n2c(SCC(=O)Nc3ccc(C(C)C)cc3)nnc2-c2ccncc2)cc1 1474830 JZKGIMSWHCIZRI-UHFFFAOYSA-N 443.576 5.492 0 50 IKAA COc1ccc([C@@H]2C[C@](C)(c3ccc(OC)cc3OC)Nc3ccccc3N2)c(OC)c1 2289059 JWVZTZOXYYWLSE-JYFHCDHNSA-N 434.536 5.605 0 50 IKAA O=C(CCC(=O)NCc1ccc(Cl)c(Cl)c1)NCc1ccc(Cl)c(Cl)c1 2757059 SITJSRCMQZGNRF-UHFFFAOYSA-N 434.150 5.013 0 50 IKAA O=C(Nc1sc2c(c1C(=O)Nc1ccc(Oc3ccccc3)cc1)CCC2)c1ccco1 2826585 FGQNFFVVSBEIBX-UHFFFAOYSA-N 444.512 6.127 0 50 IKAA COc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)o1 2830547 FVKHZWVAGVQESJ-UHFFFAOYSA-N 444.727 5.436 0 50 IKAA CCOc1cc(C(=O)Nc2ccccc2N2CCC(C)CC2)cc(OCC)c1OCC 2850573 URGOQBVTBLYFAV-UHFFFAOYSA-N 426.557 5.371 0 50 IKAA COc1cc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)ccc1NC(=O)c1ccco1 2850583 OEQUKYPFHOODQO-GFCCVEGCSA-N 449.290 5.253 0 50 IKAA Cc1cccc(OCc2nnc(SCC(=O)c3ccc(Br)cc3)o2)c1C 2861881 AAYOKUDJLGCXQJ-UHFFFAOYSA-N 433.327 5.003 0 50 IKAA Cc1cc(C)c2oc(-c3ccc(C)c(NC(=O)c4cccc(Cl)c4Cl)c3)nc2c1 2935412 QWGRQZGEKJUUCK-UHFFFAOYSA-N 425.315 6.979 0 50 IKAA Cc1cc(NC(=O)c2sc3ccccc3c2Cl)ccc1-c1cc2ccccc2oc1=O 2969333 XIRZSRQZJPSFNS-UHFFFAOYSA-N 445.927 6.889 0 50 IKAA CC(C)(C)c1ccc([C@@H](N2CCCCC2)[P@](=O)(c2ccccc2)N2CCCCC2)cc1 8306330 NGUXLPQALAJFEY-SUYBVONHSA-N 438.596 6.558 0 50 IKAA CCOC(=O)c1cnc2cc(Cl)c(OC)cc2c1Nc1ccc(Br)cc1C 9775687 ASZMFYJYUCZSSP-UHFFFAOYSA-N 449.732 5.888 0 50 IKAA Cc1cc(C)n(-c2ccc(C(=O)N3CCC[C@H](c4[nH]ncc4-c4cccc(F)c4)C3)cc2)n1 11789589 XSDKVDCMMVJOCK-NRFANRHFSA-N 443.526 5.038 0 50 IKAA CC(=O)Oc1ccc(Br)cc1/C=C/c1cc(OC(C)=O)c2ccccc2n1 12380017 JWWAQZYNEQUXCX-VQHVLOKHSA-N 426.266 5.018 0 50 IKAA Cc1cc(C)cc(-n2c(-c3ccccc3)cn3c(-c4ccccc4)c(-c4ccccc4)nc23)c1 12445756 HQUSMDXWFSNPAK-UHFFFAOYSA-N 439.562 7.743 0 50 IKAA Cc1ccsc1C(=O)N(Cc1cccc(OC[C@H]2CC=CCC2)c1)Cc1ccccn1 14881608 ZXSODTFAAPIMNO-NRFANRHFSA-N 432.589 6.029 0 50 IKAA Cc1c(Cl)ccc2c(C(=O)Nc3ccc(Cl)c(Cl)c3)cc(-c3cccnc3)nc12 19637115 LSPLSNRDHBGDNW-UHFFFAOYSA-N 442.733 6.818 0 50 IKAA COc1ccccc1-n1cc(CN2CCC[C@@H](c3ncncc3-c3ccc(C)cc3)C2)cn1 19720582 RYWVEDVHBUWALN-HSZRJFAPSA-N 439.563 5.026 0 50 IKAA CC(C)n1cc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2c[nH]nc2C2CCCCC2)cn1 20912585 CUXFXCYNHLUNEB-HHHXNRCGSA-N 442.611 5.864 0 50 IKAA COc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(C)cc4)=NN32)cc1Br 25582669 DRNNPHFLRGTFHV-XUZZJYLKSA-N 449.348 6.008 0 50 IKAA Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(F)cc2)c(C)c1 904267 FGUZHDGOROVSLP-UHFFFAOYSA-N 447.539 5.124 0 50 IKAA CC(C)OC(=O)[C@H](C)Oc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1 942773 LSTQBOWVZCLFFL-ZDUSSCGKSA-N 447.281 5.067 0 50 IKAA Cc1c(NC(=S)NC(=O)COc2ccccc2)cccc1-c1nc2ccccc2s1 1182803 GINZASUBPZSQAF-UHFFFAOYSA-N 433.558 5.164 0 50 IKAA COc1ccc(Oc2nc(Oc3ccc(OC)cc3)nc(Oc3ccc(OC)cc3)n2)cc1 1581288 XWAUEFUZGGERAO-UHFFFAOYSA-N 447.447 5.274 0 50 IKAA COc1cc([C@H](Nc2ccccc2)P(=O)(OC(C)C)OC(C)C)cc(OC)c1OC 1794258 FLQOZQQLRLNSNT-JOCHJYFZSA-N 437.473 5.866 0 50 IKAA CCOC(=O)c1c(-c2ccc(Cl)c(Cl)c2)csc1NC(=O)c1cc(C)oc1C 2107929 QDKCALSZOFCFRA-UHFFFAOYSA-N 438.332 6.361 0 50 IKAA CCCCCc1ccc(-c2ccc(-c3noc(-c4ccc(Br)cc4)n3)cc2)cc1 2496641 MAONGWKCISOZLB-UHFFFAOYSA-N 447.376 7.566 0 50 IKAA CC(C)(C)OC(=O)n1cc(I)c2cc(OCc3ccccc3)ccc21 2563787 XMZGUATULZXTJG-UHFFFAOYSA-N 449.288 5.608 0 50 IKAA Clc1ccc(OCCOCCOc2ccc(Cl)c3ccccc23)c2ccccc12 2947330 ZFXQYTWMBAAZFM-UHFFFAOYSA-N 427.327 6.774 0 50 IKAA Cc1ccccc1C(=O)N[C@@H](Oc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl 3019116 YYVBKTJGOKVSOE-HNNXBMFYSA-N 427.542 5.807 0 50 IKAA COCCN(Cc1cc2ccc(Cl)cc2nc1-c1cccc(C)c1)C(=O)[C@H]1CCCO1 11910349 PHCDCBHBYUHLIU-HSZRJFAPSA-N 438.955 5.018 0 50 IKAA O=C(Nc1ccnn1C1CCN(Cc2cccc(OC3CCCC3)c2)CC1)c1ccccc1 12029189 NCERUOKATNUVPO-UHFFFAOYSA-N 444.579 5.294 0 50 IKAA COc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)c2ccco2)[C@@H]3c2ccc(OC)cc2)cc1 15659064 ZBDBJIKHVGTXCW-HFLSBTCFSA-N 442.515 5.734 0 50 IKAA Cc1ccsc1CN1CCC(C(=O)N(CCc2ccccc2)Cc2ccccc2)CC1 15856041 WUTCSTWIYWBVJR-UHFFFAOYSA-N 432.633 5.540 0 50 IKAA O=Cc1c(F)cccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1 222989068 SRVOKSJOOBNPGR-UHFFFAOYSA-N 432.498 6.342 0 50 IKAA in-vitro Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@]32CCOC(C)(C)C2)s1 239296733 DDWSVIYYHIDQKF-UWJYYQICSA-N 447.398 5.648 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](C1)C(=O)C[C@@H]1[C@H]3CC[C@@H]([C@H](C)CCCC(C)C)[C@]3(C)CC[C@H]12 257349676 QGGRDHGCNNAWIE-ASXXAQRESA-N 444.700 7.218 0 50 IKAA O[C@@H](COc1ccccc1)CN(Cc1ccc(-c2ccccc2C(F)(F)F)o1)C1CC1 2325870404 WHKJOZIWDQDFMX-GOSISDBHSA-N 431.454 5.370 0 50 IKAA CCc1cc(C(=O)Nc2cccc3c(NC(=O)c4csc(CC)c4)cccc23)cs1 650708 KMZBMDCHRRZBGZ-UHFFFAOYSA-N 434.586 6.592 0 50 IKAA CCCCOC(=O)COc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1 1770163 VRPYKXFEYMGPCH-UHFFFAOYSA-N 447.281 5.070 0 50 IKAA Oc1ccc([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4Cl)nc3O2)cc1 2086999 PCAZKHLYCAMLFM-NRFANRHFSA-N 448.935 5.693 0 50 IKAA CCCOc1cccc(-c2cc(C(=O)Nc3ccc4c(c3)OCO4)c3ccccc3n2)c1 2103153 WXCVSNZXVLHGAM-UHFFFAOYSA-N 426.472 5.672 0 50 IKAA O=C(NC(=S)Nc1ccc2nn(-c3ccccc3)nc2c1)c1ccc(-c2ccccc2)cc1 2844092 ZVSPNGJNWCKDBG-UHFFFAOYSA-N 449.539 5.214 0 50 IKAA CCOC(=O)c1c(NC(=S)Nc2ccc3c(c2)OCO3)sc(C)c1-c1ccccc1 2852883 JROQHWVJSQRTRF-UHFFFAOYSA-N 440.546 5.438 0 50 IKAA CCOc1ccccc1NC(=O)c1c(NC(=O)c2ccc(C)cc2)sc2c1CCCC2 2947067 MCMZJHIYCJZQAM-UHFFFAOYSA-N 434.561 5.839 0 50 IKAA O=C(Nc1ccc2ncccc2c1)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12 3988933 LJIUXAHLYIPHOK-UHFFFAOYSA-N 439.902 5.713 0 50 IKAA COC(C)(C)[C@@H](C)OC(=O)c1[nH]c2c(c1C)C(=O)C[C@@H](c1ccc(C(C)(C)C)cc1)C2 4911220 MUICXTJRJWBWTP-AEFFLSMTSA-N 425.569 5.504 0 50 IKAA COC(=O)c1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4cccc(OC)c4)=NN32)cc1 12195641 CYLBXWUYJIMPGO-LADGPHEKSA-N 448.906 5.378 0 50 IKAA O=C(Nc1cccc(N2CCC(NCC[C@H](c3ccccc3)c3ccco3)CC2)c1)C1CC1 12247933 WJWBCNOQLNTOCA-AREMUKBSSA-N 443.591 5.409 0 50 IKAA O=C(Nc1cc(S(=O)(=O)c2ccc(Cl)cc2)c(O)c2ccccc12)c1ccccc1 12577884 VSJXKJVGBSWWIU-UHFFFAOYSA-N 437.904 5.284 0 50 IKAA S=C(Nc1ccn(Cc2ccc(Cl)c(Cl)c2)n1)Nc1cc(Cl)ccc1Cl 13330372 QORGIPOBKZPAGY-UHFFFAOYSA-N 446.190 6.354 0 50 IKAA Fc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccco4)=NN32)cc1F 13687818 XAAACXIIZAPONT-PXNSSMCTSA-N 431.236 5.563 0 50 IKAA CN(Cc1ccoc1)Cc1cccc(OC2CCN(C(=O)/C=C/c3cccc(F)c3)CC2)c1 14963740 OZRCUQQBOGGOGN-CMDGGOBGSA-N 448.538 5.134 0 50 IKAA CCN(CC)CC[C@]1(c2ccccc2)C(=O)N(N(C)Cc2ccc(F)cc2)c2ccccc21 44124947 MMDSDBWZDRJFML-MUUNZHRXSA-N 445.582 5.237 0 50 IKAA CC1(C)CC(O)=C[C@]2(C1)Oc1c(Cl)cc(Cl)cc1[C@H]1CC(c3ccccc3)=NN12 100729055 HCTSMTJNYAKKHU-NFBKMPQASA-N 429.347 6.495 0 50 IKAA Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCC2(CC1)OCCO2 144391506 QODOIYQAHJZCLD-UHFFFAOYSA-N 442.519 5.331 0 50 IKAA CCOc1cccc2c1O[C@@H](c1ccc(OC)c(OC)c1)N1N=C(c3ccc(C)cc3)C[C@@H]21 227180451 RWYZGOSJNMNCMW-CUNXSJBXSA-N 444.531 5.653 0 50 IKAA Cc1cnn([C@H]2CCCN(C(=O)CCc3c(-c4ccccc4)[nH]c4ccc(F)cc34)C2)c1 303418853 XIRREYNNJBHXEG-NRFANRHFSA-N 430.527 5.275 0 50 IKAA C[C@]12Cc3cnc4c5ccccc5nn4c3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1CC[C@]2(C)O 334161640 FTUGZSWAYIUGKC-HPDAWRLHSA-N 429.608 5.591 0 50 IKAA O=C(NC[C@@H](c1ccccc1Cl)c1c[nH]c2ccccc12)c1ccc(=NCC2CC2)[nH]c1 1875316527 XGGCIPCGDDZLAX-NRFANRHFSA-N 444.966 5.022 0 50 IKAA CCC[C@H](N[C@@H]1CCN(Cc2ccc(OC)cc2)C1=O)c1ccc(Oc2ccccc2)cc1 2325822242 LREAVCFDCKLAPY-RRPNLBNLSA-N 444.575 5.719 0 50 IKAA Cc1cc(NC(=S)NC(=O)c2cc(Cl)ccc2Cl)ccc1NC(=O)c1ccco1 678845 CNLZCXKGBJQYSH-UHFFFAOYSA-N 448.331 5.274 0 50 IKAA CCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc(C(=O)N2CCCCCC2)c1C 844310 FQMFYOZFOLNSKH-UHFFFAOYSA-N 448.972 5.155 0 50 IKAA O=C(COc1ccc(-c2cnc3ccccc3n2)cc1)Nc1nc(-c2ccccc2)cs1 1066312 DSEOQYBRBYQJSH-UHFFFAOYSA-N 438.512 5.438 0 50 IKAA CCOc1ccc(-c2cc(C(=O)NCc3ccco3)cc3cc(OC)c(OC)cc23)cc1 1464601 VLUJXNXBVDUSGL-UHFFFAOYSA-N 431.488 5.446 0 50 IKAA COC(=O)c1ccc(C(=O)OC)c(NC(=O)N2c3ccccc3Sc3ccccc32)c1 2879286 AIAQIIQCOWDGRT-UHFFFAOYSA-N 434.473 5.095 0 50 IKAA aggregator Cc1cccc([C@@H](Nc2cccc(C(F)(F)F)c2)P(=O)(OC(C)C)OC(C)C)c1 2895754 XGERLDMPTIOIMT-FQEVSTJZSA-N 429.419 7.168 0 50 IKAA Cc1ccccc1OCc1n(CC(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)c2ccccc2[n+]1C 6444202 OHZBSGJYECCCNY-RQNQAMLKSA-N 449.615 5.357 0 50 IKAA COc1ccc(-c2ccccc2NC(=O)[C@@H]2CCCN(Cc3ccccc3OC)C2)cc1 12229178 LBCCVJZUKKLESZ-JOCHJYFZSA-N 430.548 5.222 0 50 IKAA S=C(Nc1cc(Cl)ccc1Cl)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 17099369 DYIZLPVBKUHEOU-UHFFFAOYSA-N 435.207 5.819 0 50 IKAA Cc1cc(N2CCCCC2)nc(Nc2ccc(NC(=O)Nc3ccc(C)c(F)c3)cc2)n1 82230355 ZTDZUXBBYFVHGP-UHFFFAOYSA-N 434.519 5.610 0 50 IKAA CCOc1ccc(-c2cc(C(=O)Nc3cc(Cl)ccc3OC)c3ccccc3n2)cc1 1200387 JTCFETOSWLEEHZ-UHFFFAOYSA-N 432.907 6.215 0 50 IKAA Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(NC(=O)c3ccccc3Cl)cc2)c1 1206953 HSMPNPDFFMYGJX-UHFFFAOYSA-N 436.939 6.042 0 50 IKAA COc1ccc(-c2cc(C(=O)Nc3c(C)cc(C)cc3C)c3ccccc3n2)cc1OC 1218660 PIYBBNXEDKSCFN-UHFFFAOYSA-N 426.516 6.097 0 50 IKAA O=C(CSc1nnc(SCc2ccccc2)s1)Nc1cccc(C(F)(F)F)c1 1476593 OOVDJZYRSCMKOX-UHFFFAOYSA-N 441.525 5.580 0 50 IKAA CC[C@H](OC(=O)c1cc(-c2ccc(C(C)C)cc2)nc2ccccc12)C(=O)c1ccccc1 2079448 PHWCBSZDDSGQES-MHZLTWQESA-N 437.539 6.844 0 50 IKAA COc1cccc(-c2cc(CC3(O)CCN(Cc4[nH]c5ccc(C)cc5c4C)CC3)on2)c1 11843790 POSRJOFEAGZUPJ-UHFFFAOYSA-N 445.563 5.018 0 50 IKAA COc1cc(CN[C@H]2CCCc3c2cnn3-c2ccccn2)ccc1OCc1ccccc1 12318432 PLYBJLAOAKEIIZ-QHCPKHFHSA-N 440.547 5.022 0 50 IKAA COc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2cnc(SC)nc2)cc1C 12584864 YGAKHPBJFCMUGX-DEOSSOPVSA-N 430.577 5.145 0 50 IKAA COc1cc(OC)c(NC(=O)Nc2c(C)nn(Cc3ccc(C)cc3)c2C)cc1Cl 13331399 ZCABXKUDPNUUNL-UHFFFAOYSA-N 428.920 5.171 0 50 IKAA CCOC(=O)c1c(NC(=O)[C@H]2CC(C)=C(C)C[C@H]2C(=O)O)sc(C)c1-c1ccccc1 19634396 XADVYWIAGRCPQL-ZWKOTPCHSA-N 441.549 5.286 0 50 IKAA Cc1sc(NC(=O)CC2(CC(=O)O)CCCC2)c(C(N)=O)c1-c1ccc(C(C)C)cc1 19636914 JXXQXPSQQXHZGW-UHFFFAOYSA-N 442.581 5.310 0 50 IKAA Cc1ccc([C@@H]2C3=C(N=C4NC=NN42)c2ccccc2O[C@H]3c2cccc(Cl)c2)cc1 25783703 GFGLNWAAFCFTFI-RPWUZVMVSA-N 426.907 5.453 0 50 IKAA CC(=O)O[C@@H]1C[C@H]2CCCC[C@]2(C)[C@@H]2CC[C@@]3(C)[C@H]([C@H](C)CCCC(C)C)CC[C@@H]3[C@H]12 257349235 MRVPOLGRRKLUQS-BDFXQCDXSA-N 430.717 8.039 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](C1)C(=O)C[C@H]1[C@H]3CC[C@@H]([C@H](C)CCCC(C)C)[C@]3(C)CC[C@H]12 257349679 QGGRDHGCNNAWIE-YDPJJPAQSA-N 444.700 7.218 0 50 IKAA O=C1C[C@@H](c2cccnc2N2CCCCC2)c2cn(Cc3ccccc3)c3cccc(c23)N1 263587277 FDIVCANOMISGKZ-QFIPXVFZSA-N 436.559 5.549 0 50 IKAA COc1ccc(-c2ncc(C(=O)OCc3cc(C)cc(Br)c3F)s2)cc1 1875335930 MFQOITPMBWSUMJ-UHFFFAOYSA-N 436.302 5.386 0 50 IKAA CCc1sc(NC(=O)CCc2cc(Br)c(Br)s2)nc1C 1875359179 WZDBAEHPUFCPHU-UHFFFAOYSA-N 438.210 5.172 0 50 IKAA O=C(CN(Cc1ccc(-c2ccccc2C(F)(F)F)o1)C1CC1)OCc1ccccc1 2325869983 DZAYPYMRRIHZKG-UHFFFAOYSA-N 429.438 5.673 0 50 IKAA COc1cc(OC)cc(C(=O)Nc2cc(-c3nc4cc(C(C)C)ccc4o3)ccc2OC)c1 1079270 OJPXPZJLYRJEQY-UHFFFAOYSA-N 446.503 5.896 0 50 IKAA O=C(Nc1ccc(I)cc1)C1c2ccccc2Oc2ccccc21 1188239 GHMXQQKCIKBZAQ-UHFFFAOYSA-N 427.241 5.168 0 50 IKAA O=C(CSc1nnc(NC(=O)c2ccccc2Cl)s1)c1ccc2ccccc2c1 1255721 HHFJZGQQFCFYDQ-UHFFFAOYSA-N 439.949 5.572 0 50 IKAA Clc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(Cl)cc2)N2N=CNC2=N3)cc1 1866480 NVSYNUYQTFMLGH-PKTZIBPZSA-N 447.325 5.798 0 50 IKAA CC(C)Sc1nc2c(c(=O)n1[C@H]1CCOC(C)(C)C1)C1(CCCC1)Cc1ccccc1-2 2254739 SKZXANICXONOEJ-IBGZPJMESA-N 438.637 5.909 0 50 IKAA CCOc1cccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)ccc2C)c1 2984893 VOMKFHUGEXPQPB-UHFFFAOYSA-N 447.585 5.797 0 50 IKAA CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4o3)c(O)c2)cc1 2998511 FPOZSRLDDFDDOD-UHFFFAOYSA-N 445.544 5.625 0 50 IKAA COc1ccc(C(=O)N[C@H](Sc2nc3ccccc3o2)C(Cl)(Cl)Cl)cc1 3121954 PIAHQZUGLWTIEC-OAHLLOKOSA-N 431.728 5.055 0 50 IKAA CCOC(=O)C[C@@H](NC(=O)C1c2ccccc2Oc2ccccc21)c1ccccc1Cl 3627109 RTIXXYXLOMWVMS-HXUWFJFHSA-N 435.907 5.388 0 50 IKAA COc1cc2c(cc1NC(=O)CC1c3ccccc3Oc3ccccc31)oc1ccccc12 3638924 DMYVSKNBASEBDP-UHFFFAOYSA-N 435.479 6.861 0 50 IKAA CC(=O)Nc1c(Br)cc(C23CC4CC(CC(C4)C2)C3)cc1Br 9096704 NTAJWROAEQDQHO-UHFFFAOYSA-N 427.180 5.638 0 50 IKAA COc1ccc(CN(Cc2cccnc2)CC2CCN(Cc3ccccc3C)CC2)cc1O 11843914 JSNXBHVMSSCEDF-UHFFFAOYSA-N 445.607 5.019 0 50 IKAA O=C(c1ccc(F)cc1)N(Cc1cccc(OCCc2cccs2)c1)C[C@@H]1CCCO1 12164985 QLRUDDJERPHFPT-QHCPKHFHSA-N 439.552 5.330 0 50 IKAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)N1CCN(Cc2cccc3ccccc23)CC1 13320548 RXBKTWWYFUYFIM-UHFFFAOYSA-N 447.888 5.862 0 50 IKAA COc1ccc(Cl)cc1CN1CCN(C(=O)Nc2cccc(Cl)c2Cl)CC1 13324414 ISUDYTUKLPMDFV-UHFFFAOYSA-N 428.747 5.005 0 50 IKAA CCOC(=O)[C@]1(Cc2ccccc2)CCCN(C(=O)Nc2ccccc2C(F)(F)F)C1 14979201 OHRJDTRHYGERON-QFIPXVFZSA-N 434.458 5.125 0 50 IKAA CC(C)[Si](C(C)C)(C(C)C)n1ccc2cc(I)nc(Cl)c21 169794183 GVDQHJAMEWUACG-UHFFFAOYSA-N 434.825 6.318 0 50 IKAA in-vitro COc1ccc(C2=NN3[C@H](c4c(Cl)cccc4Cl)Oc4ccccc4[C@H]3C2)cc1 245246497 MXKCJPDXAAMLJF-OFNKIYASSA-N 425.315 6.244 0 50 IKAA CC[C@@H](CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 257349490 OLLAJSNLQPFYSL-UXKWDCBGSA-N 442.728 8.206 0 50 IKAA O=C(CSc1ccc2ccccc2n1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 828043242 YTTYFCBUUWIHGS-UHFFFAOYSA-N 430.373 6.003 0 50 IKAA COC(=O)c1c(C)nc(O)nc1S[C@@H](C)c1ncc(-c2ccc(Cl)c(Cl)c2)o1 1319411330 QVWDGUPYOVOOGV-VIFPVBQESA-N 440.308 5.092 0 50 IKAA Cc1ccc2nc(-c3cccc(NC(=O)c4ccc(OC(F)(F)F)c(Cl)c4)c3)[nH]c2n1 1775985807 JBSCRHZVFMDDBR-UHFFFAOYSA-N 446.816 5.738 0 50 IKAA CCOc1ccc(-c2nc(-c3ccccc3)c(NC(=O)c3ccc(OC)cc3)s2)cc1 1857799161 PLWIBWYULPARLJ-UHFFFAOYSA-N 430.529 6.137 0 50 IKAA Cc1cc(NC(=O)c2ccc(Br)o2)ccc1NC(=O)c1cc2ccccc2o1 1094951 YIESLJGSHOWKOY-UHFFFAOYSA-N 439.265 5.601 0 50 IKAA CCOc1cc([C@@H]2CC(=O)Nc3c2ccc2ccccc32)c(Br)cc1OC 1141402 OKJXOLKYQNRXPB-MRXNPFEDSA-N 426.310 5.484 0 50 IKAA O=C(Nc1c(C(=O)c2ccc(Br)cc2)oc2ccccc12)c1cccs1 2857124 SUGDPRHZMMBTBN-UHFFFAOYSA-N 426.291 5.740 0 50 IKAA O=C(NC(=S)Nc1cc(-c2nc3ccccc3s2)ccc1Cl)c1ccccc1F 2979128 ASPYAKXGIAKBLH-UHFFFAOYSA-N 441.940 5.883 0 50 IKAA COc1ccc(Cl)cc1C(=O)Nc1cc(-c2nc3cc(C)ccc3o2)ccc1Cl 2986245 BSYVGMCWGUSVKF-UHFFFAOYSA-N 427.287 6.371 0 50 IKAA CCC(C)(C)C(=O)[C@@H]1[C@@](C)(c2ccccc2)CC(c2ccccc2)=C[C@]1(O)C(C)(C)CC 4729219 JYXYBEIHSGHFQN-WKNQFTJWSA-N 432.648 7.220 0 50 IKAA Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)[C@H]3C[C@@H]3c3ccc(Cl)cc3)cc2)cc1 5494152 JDVCPTPPDIHRHW-YADHBBJMSA-N 440.952 5.191 0 50 IKAA Cc1cnc(C)c(-c2cccc3c2O[C@H](CNC(=O)C(c2ccccc2)c2ccccc2)C3)n1 12097471 GKLZZWNQXVHXEV-DEOSSOPVSA-N 449.554 5.012 0 50 IKAA COc1ccc(Cl)cc1NC(=O)CC[C@@H]1CCCN(Cc2cccc(C(C)=O)c2)C1 15070485 AFWCYYWXXRTLNY-SFHVURJKSA-N 428.960 5.182 0 50 IKAA COc1ccc(Br)cc1CN1CCCn2c3c(c4cc(C)ccc42)CCC[C@H]31 16677760 AZPFDHDHNHCSMK-JOCHJYFZSA-N 439.397 6.004 0 50 IKAA Cc1cc(Cl)ccc1O[C@@H](C)c1nnc(SCc2cccc(C(F)(F)F)c2)n1C 19634972 LOUUSQYLLJPAJH-ZDUSSCGKSA-N 441.906 6.228 0 50 IKAA Fc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2cccc(F)c2)cc1 25582857 WPDKSIHFDSWLRC-RBBKRZOGSA-N 441.275 5.970 0 50 IKAA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2cccc(Br)c2)cc1 245245637 FJLCOAMSRPOSOM-GMAHTHKFSA-N 435.321 5.700 0 50 IKAA CC(=O)OC1=CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@@H]32)C1 1772493151 YXUGUUGNHVVXAI-JLDSEQPVSA-N 428.701 8.165 0 50 IKAA CCOC(=O)[C@@H]1CCCN(c2nc(-c3ccccn3)nc3sc(-c4ccccc4)cc23)C1 1857799236 SFTBHIKEQYGECH-GOSISDBHSA-N 444.560 5.200 0 50 IKAA Cn1c(-c2cncs2)nn(CN2CC3(CCCCCC3)[C@@H]2c2ccccc2)c1=S 1875317585 DSDBOGYWBHEYNF-IBGZPJMESA-N 425.627 5.430 0 50 IKAA CN1CCC(n2nc(-c3ccccc3Cl)nc2CC(C)(C)OCc2ccccc2)CC1 1875348003 FINNPRDSYUDGDE-UHFFFAOYSA-N 439.003 5.403 0 50 IKAA CCOc1ccc(/C=C(/CC(=O)c2ccc(C)cc2)C(=O)NCc2ccccc2)cc1OC 952396 ZWBGSMKPOZFYIH-JLPGSUDCSA-N 443.543 5.375 0 50 IKAA COc1cccc(-c2nc3cc(NC(=S)NC(=O)c4ccccc4Cl)ccc3o2)c1 1169236 JZBGEKWNQRUVCJ-UHFFFAOYSA-N 437.908 5.284 0 50 IKAA Cc1ccc([C@@H](CC(=O)c2cccc(Br)c2)[C@H]2CCCCCCC2=O)cc1 2546824 JCWYRGIMQCPZNY-FGZHOGPDSA-N 427.382 6.654 0 50 IKAA CCN(CC)CCCn1c(S)nnc1-c1cccc(COc2ccc(C(C)C)cc2)c1 2793386 JOSDBSYIZXJWNS-UHFFFAOYSA-N 438.641 5.668 0 50 IKAA O=C(CCCOc1ccc(Cl)cc1Cl)NC(=S)Nc1ccc(F)c(Cl)c1 2883689 CLFXFOPPLRBYIQ-UHFFFAOYSA-N 435.735 5.458 0 50 IKAA COc1cccc(NC(=O)Nc2cc(NC(=O)Nc3cccc(OC)c3)c(C)nc2C)c1 8684511 LZSVULOZHHFNDH-UHFFFAOYSA-N 435.484 5.004 0 50 IKAA CC(=O)Oc1c(C2=NN(C(C)=O)[C@H](c3ccc(Cl)cc3Cl)C2)ccc2ccccc12 8738954 DVRUSMBFCTZEKY-QFIPXVFZSA-N 441.314 5.770 0 50 IKAA O=C(c1csc(-c2cccs2)n1)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccccn1 11818047 WMIQMXCFIPMFRB-JOCHJYFZSA-N 442.569 5.536 0 50 IKAA CC(=O)c1ccc(-c2cc(-c3ccc(C(C)=O)cc3)cc(-c3ccc(C(C)=O)cc3)c2)cc1 14923738 XSVGLMQQYMQCTR-UHFFFAOYSA-N 432.519 7.295 0 50 IKAA Cc1ccc(NC(=O)Nc2ccc(Nc3ccc(-n4nc(C)c(C)c4C)nn3)cc2)cc1C 72117798 GXEYKYZHUYHOEV-UHFFFAOYSA-N 441.539 5.592 0 50 IKAA COC(=O)Cc1ccc(-c2ccc(C(F)(F)F)cc2)c(-c2ccc(C(F)(F)F)cc2)c1 146500195 ZCEHBGAIXDOZTE-UHFFFAOYSA-N 438.367 6.774 0 50 IKAA COc1cccc(Nc2nc(-c3ccccc3)c3cc(Br)ccc3n2)c1OC 170614226 JCNZLYOKBCQQNI-UHFFFAOYSA-N 436.309 5.820 0 50 IKAA CN(C)CCC(=O)Nc1ccc([C@H]2CC[C@H](N(C)C(=O)c3ccc(Cl)cc3)CC2)cc1 240555680 GXELABSQSAXUKW-UILWBTOOSA-N 442.003 5.029 0 50 IKAA CCCOc1ccccc1C(=O)NC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12 1857798909 GACDXVKAYMJJRI-OAQYLSRUSA-N 432.951 6.172 0 50 IKAA Clc1ccc(Cn2nnnc2N2CCC[C@H](CCCc3ccccc3)C2)cc1Cl 2325841509 XSWUEPFRTUMBTA-SFHVURJKSA-N 430.383 5.268 0 50 IKAA C[C@@H](c1ccc(-n2cnc3ccccc32)cc1)N(C)C[C@@H](O)Cc1ccc2ccccc2c1 2325878946 BSMCIIKRTRUCRT-IDISGSTGSA-N 435.571 5.775 0 50 IKAA COc1ccc(Cl)cc1C(=O)Nc1ccc(-c2nc3cc(Cl)ccc3o2)c(O)c1 666701 KFRFLJNVXDSCTA-UHFFFAOYSA-N 429.259 5.768 0 50 IKAA Cc1ccc2sc(-c3ccc(NC(=O)c4cc(-n5cnnc5)ccc4Cl)cc3)nc2c1 679787 OHSUAYKKJLXBAP-UHFFFAOYSA-N 445.935 5.758 0 50 IKAA O=C(NC(=S)Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1ccc2c(c1)OCCO2 1066076 LWMOITNZUHRLIR-UHFFFAOYSA-N 440.908 5.030 0 50 IKAA COc1ccc(OC)c([C@@H]2CC(=O)c3c([nH]c(C(=O)OC4CCCCCC4)c3C)C2)c1 1080591 BWZLZBVRMKSFRR-INIZCTEOSA-N 425.525 5.133 0 50 IKAA COc1ccccc1N1C(=O)/C(=C/Nc2ccc(C(F)(F)F)cc2)c2ccccc2C1=O 1158043 BRFSIZRCZRFWSL-XMHGGMMESA-N 438.405 5.354 0 50 IKAA COc1ccc(NC(=S)NC(=O)c2cccc3c(Br)cccc23)cc1Cl 1183476 MCYYWDAOVBUZRG-UHFFFAOYSA-N 449.757 5.391 0 50 IKAA Cc1cc(NC(=O)c2cc(Br)ccc2Cl)ccc1NC(=O)c1ccccc1 1219007 XZENXKZMLZSPMQ-UHFFFAOYSA-N 443.728 5.916 0 50 IKAA CCCCOc1ccc(NP(=O)(Oc2ccccc2F)Oc2ccccc2F)cc1 1852873 XYNGLTYDQBVKAN-UHFFFAOYSA-N 433.391 6.822 0 50 IKAA O=C(Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1)c1ccccc1Cl 1894113 RROCETNKNPKPOK-UHFFFAOYSA-N 431.369 7.007 0 50 IKAA CC(=O)N(CC[C@@H](Cc1ccccc1)c1ccc2c(c1)OCO2)Cc1ccc(Cl)cc1 2295642 CRJNHEWSGJAMEN-QHCPKHFHSA-N 435.951 5.834 0 50 IKAA Cc1sc2nc(SCc3ccccc3)n(-c3ccc(Cl)c(Cl)c3)c(=O)c2c1C 2304498 LTBXTFMVMWQJIR-UHFFFAOYSA-N 447.412 6.663 0 50 IKAA CC(=O)N(C)c1ccc(NC(=O)c2cccc(COc3cc(Cl)ccc3Cl)c2)cc1 2764095 SVDLUGQWGBRIPX-UHFFFAOYSA-N 443.330 5.807 0 50 IKAA Cc1ccc(C)c(-c2cc(C(=O)Nc3cc(C)on3)c3cc(Br)ccc3n2)c1 2765833 ZDKBVJXRRPETHW-UHFFFAOYSA-N 436.309 5.830 0 50 IKAA COc1ccccc1CCNC(=O)c1cc(-c2ccncc2)nc2c(C)c(Cl)ccc12 2867741 VLIGRMSCVIKKTO-UHFFFAOYSA-N 431.923 5.240 0 50 IKAA CSc1nnc2c(n1)O[C@H](c1cccc(Cl)c1)Nc1ccc(Br)cc1-2 2878537 UIYUTELXSCQWGZ-OAHLLOKOSA-N 435.734 5.180 0 50 IKAA COc1ccc(CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CC[C@@H](C)C4)cc1 2895472 XFJVJDABWUYLTP-MRXNPFEDSA-N 448.613 5.873 0 50 IKAA COc1ccccc1NC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 3004937 DJKYVYJZLSKCMB-UHFFFAOYSA-N 431.495 6.225 0 50 IKAA Cc1ccc2nc(NC(=O)[C@H](Cc3ccccc3)NC(=O)OCc3ccccc3)sc2c1 8974968 SDFMFOPFEYMGPC-NRFANRHFSA-N 445.544 5.081 0 50 IKAA O=C(CSc1nnc(C23CC4CC(CC(C4)C2)C3)n1-c1ccccc1)c1ccc(F)cc1 9434246 PFMZBZQENPYYAK-UHFFFAOYSA-N 447.579 5.849 0 50 IKAA O=C(CCCc1ccccc1)Nc1ccnn1C1CCN(Cc2cc3ccccc3[nH]2)CC1 11934571 CPBYILZXWDPQHC-UHFFFAOYSA-N 441.579 5.163 0 50 IKAA Cc1nc2sccn2c1C(=O)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccc(F)cc1 11935627 MHYSOVDUVMWZBR-JOCHJYFZSA-N 430.508 5.113 0 50 IKAA O=C(c1cccs1)N(Cc1ccc(OCc2cccc(F)c2)cc1)C[C@H]1CCCO1 12097248 CPTUIAYDSLFVNN-JOCHJYFZSA-N 425.525 5.288 0 50 IKAA O=C(c1cccc(F)c1)N(Cc1cccc(OCCc2cccs2)c1)C[C@@H]1CCCO1 12219000 IJBHEZAZMBDNTL-QHCPKHFHSA-N 439.552 5.330 0 50 IKAA C/C(=C\c1ccccc1)CN1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1 12314209 PUAPVSICPBDIHN-XTQSDGFTSA-N 442.607 5.585 0 50 IKAA CCC(=O)N(Cc1ccco1)Cc1cc2ccc(SC)cc2nc1-c1cccc(OC)c1 12511018 WJCJNEOPHPDFDI-UHFFFAOYSA-N 446.572 6.164 0 50 IKAA CC(C)(C)C1=NN(c2nc(-c3cccs3)cc(C(F)(F)F)n2)[C@@](O)(C(F)(F)F)C1 13642977 WXOVCCHDFUAXDZ-HNNXBMFYSA-N 438.397 5.087 0 50 IKAA Clc1cc(Cl)c2c(c1)[C@@H]1CC(c3ccc4ccccc4c3)=NN1C1(CCCCC1)O2 15227262 CCOYJWMHPDOPRE-QHCPKHFHSA-N 437.370 7.351 0 50 IKAA Cc1cnc(SC[C@H]2CCCO2)nc1[C@@H]1CCCN(Cc2nc3ccccc3s2)C1 19224730 LYURMNBJTADWNU-QZTJIDSGSA-N 440.638 5.045 0 50 IKAA C[C@H](CNC(=O)Nc1cccc(C(F)(F)F)c1)NC(=O)Nc1cccc(C(F)(F)F)c1 43191241 OHFLVUHLQDXKDF-LLVKDONJSA-N 448.367 5.056 0 50 IKAA C[C@@](O)(c1ccccc1Cl)[C@@H](c1ccc(OCCN2CCCC2)cc1)c1ccccn1 95918061 HFTLWXIJZPQFAT-IZZNHLLZSA-N 436.983 5.249 0 50 IKAA CC[C@@H](CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 253609480 VGSSUFQMXBFFTM-DCXFOXRQSA-N 448.732 6.190 0 50 IKAA endogenous,in-man CC(C)(C)CC(=O)N1CCC(n2c(-c3ccc4c(c3)OCO4)nc3cc(F)ccc32)CC1 299792622 GOWXZYCMFRSLTM-UHFFFAOYSA-N 437.515 5.171 0 50 IKAA Cc1csc(Oc2ccc(NC(=O)Cc3csc(Cc4ccccc4)n3)cc2F)n1 408518116 UZTGONWROPQFPA-UHFFFAOYSA-N 439.537 5.611 0 50 IKAA CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2C[C@@H]2C(=O)NCc2ccco2)cc1F 1775965228 OSKJJIHULLYCPQ-SFTDATJTSA-N 445.494 5.090 0 50 IKAA CCC(=O)Nc1ccc2nc(S[C@H](CC)C(=O)Nc3ccc(C(C)=O)cc3)sc2c1 679234 XAKOTLQTFDUJRP-GOSISDBHSA-N 441.578 5.357 0 50 IKAA COC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)c1cc2ccccc2oc1=O 689025 STHDELVEGYEFDB-UHFFFAOYSA-N 433.485 5.177 0 50 IKAA O=C(Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1)c1ccc(Br)o1 1076031 RVEFOFGJIGFKHH-UHFFFAOYSA-N 444.668 5.721 0 50 IKAA Cc1ccc(-n2c(SCc3ccc(Br)cc3)nnc2-c2ccncc2)cc1 1119506 AISNNRZULMXDTQ-UHFFFAOYSA-N 437.366 5.693 0 50 IKAA Cc1ccc(C(=O)[C@H](NC(=O)c2ccco2)Nc2cc(C(F)(F)F)ccc2Cl)cc1 1185591 NZTARMYMIFBWKA-IBGZPJMESA-N 436.817 5.311 0 50 IKAA O=C(NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3s2)c1)c1cccs1 1186643 OGGRKXOZISCWQU-UHFFFAOYSA-N 429.979 5.805 0 50 IKAA O=C(Nc1c(Cl)cccc1Cl)c1cc(-c2ccccc2Cl)nc2ccccc12 2081490 PTYQCSVEBGVGFV-UHFFFAOYSA-N 427.718 7.114 0 50 IKAA COc1cc2c3c(c1)-c1c(sn(-c4ccc(C)c(C)c4)c1=S)C(C)(C)N3C(=O)C2=O 2191035 ISDMQDUVFHSLBO-UHFFFAOYSA-N 436.558 5.339 0 50 IKAA CSc1nsc(SC)c1C(=O)Nc1cc(C)n(Cc2c(F)cccc2Cl)n1 2728452 DEXNOLWRDMGNLO-UHFFFAOYSA-N 442.994 5.185 0 50 IKAA CCOc1ccccc1Nc1nc(-c2cc3cc(Br)ccc3oc2=O)cs1 2956296 ZULGMZVKPMIHTP-UHFFFAOYSA-N 443.322 5.821 0 50 IKAA CCN(CC)CCC[C@@H](C)NC(=O)c1c(NC(=O)c2ccccc2)sc2c1CCCC2 3142950 UJDINNKEDFGRQP-GOSISDBHSA-N 441.641 5.120 0 50 IKAA COc1ccc([C@H]2CC(c3cccs3)=NN2c2nc(C)c(C(C)=O)s2)cc1OC 4144126 LTPSQXWOMPPWOJ-MRXNPFEDSA-N 427.551 5.089 0 50 IKAA O=C(Cn1cc(SCc2cccc(C(F)(F)F)c2)c2ccccc21)N1CCCCCC1 8596097 WWTGLCBIXPBHLM-UHFFFAOYSA-N 446.538 6.355 0 50 IKAA COc1cc(-c2cccc(OC)c2OC)cc2c1OCCN(CC[C@@H](C)c1ccccc1)C2 11815670 JVUTYFVODYYMPZ-HXUWFJFHSA-N 447.575 5.768 0 50 IKAA Cc1c(C(=O)N[C@@H](C)c2nccs2)sc2ncnc(NCCC3=CCCCC3)c12 12004691 SMBSKMHIFVLQGT-AWEZNQCLSA-N 427.599 5.250 0 50 IKAA O=C(Nc1ccc(F)c(Cl)c1)C1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 12039837 AINHSWCDXRZDHO-UHFFFAOYSA-N 429.706 5.277 0 50 IKAA CC(=O)c1ccc(C(=O)N2CCC[C@@H](C(=O)c3ccc(-c4ccccc4)c(F)c3)C2)s1 12112376 AQQHVNMSFDWMQS-LJQANCHMSA-N 435.520 5.492 0 50 IKAA CN(C[C@H]1CCCN(CCc2cccc(C(F)(F)F)c2)C1)C(=O)c1ccc(F)cc1F 12431334 QSEVFXAUNZZTSA-QGZVFWFLSA-N 440.456 5.010 0 50 IKAA CC(C)NC[C@@H](O)COc1ccccc1[C@H](C)NCCC(c1ccccc1)c1ccccc1 25572662 GROTYYBFINPTFV-JYFHCDHNSA-N 446.635 5.297 0 50 IKAA Cc1nn(-c2ccc(Nc3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)nn2)c(C)c1C 91402287 XBRNUJDCBULNAF-UHFFFAOYSA-N 447.930 5.629 0 50 IKAA O=C(Nc1ccc(Nc2ccc(-n3cccn3)nn2)cc1)C(c1ccccc1)c1ccccc1 91402433 ASVVHPSARDPSEZ-UHFFFAOYSA-N 446.514 5.177 0 50 IKAA Cn1ccnc1-c1cccc(NC(=O)NC2(c3cccc(Br)c3)CCC2)c1 170621708 DGGDAISUGZTGIK-UHFFFAOYSA-N 425.330 5.051 0 50 IKAA C[C@H](NC(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)C12CC3CC(CC(C3)C1)C2 221964179 HXUAASZVNDWGAT-GXHNNRBBSA-N 434.462 5.832 0 50 IKAA O=C1[C@H]2[C@@H](c3ccccc3Cl)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(Cl)cc1 230000837 QDBHHIFPYJLHRN-PWRODBHTSA-N 439.298 5.045 0 50 IKAA CC1=C(C(=O)O[C@@H]2CCC[C@H](C)C2)[C@H](c2ccccc2OCc2ccccc2)NC(=O)N1 245380172 SLBKHXVFFDZUIS-IQOKHDRSSA-N 434.536 5.015 0 50 IKAA CO[C@@H]1CC[C@@]2(C)[C@@H](CC=C3[C@@H]4CC[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@]4(C)C[C@@H](O)[C@@H]32)C1 257349908 SKYFSJBNMQKIPR-QYIKKUCPSA-N 428.701 7.036 0 50 IKAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@@H]3C[C@@H](OC(C)=O)[C@]12C 257356821 KNHGHMDIHVHLKX-VOLNYXFTSA-N 446.628 5.345 0 50 IKAA Cc1nc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nn1-c1ccc(OC(F)F)cc1 261490635 RBHICQKTQKNRCD-UHFFFAOYSA-N 446.763 5.102 0 50 IKAA Cc1nc(NC(=O)[C@@H]2C[C@@H]2c2cccc(F)c2)sc1-c1nc(-c2cccs2)no1 1775976427 MDTPEKVIQYIAHG-ZIAGYGMSSA-N 426.498 5.111 0 50 IKAA CC(C)(C)[C@H]1COC(C(Cc2ccccc2)(Cc2ccccc2)C2=N[C@@H](C(C)(C)C)CO2)=N1 1857775504 GKBCJHLRVUHQRT-DNQXCXABSA-N 446.635 6.145 0 50 IKAA Cc1cccc(COc2cccc(C(=O)Nc3cccc([C@H](C)N4CCOCC4)c3)c2)c1 1875357502 JSUYRUJJSPHWKA-NRFANRHFSA-N 430.548 5.220 0 50 IKAA Cc1ccc(F)cc1NC(=O)c1cc2nc(-c3cccs3)cc(C(F)(F)Cl)n2n1 720076 GBMYVNFBDOPCSY-UHFFFAOYSA-N 436.846 5.446 0 50 IKAA O=C(Nc1cc(-c2nc3ncccc3o2)ccc1Cl)c1ccccc1Br 1069310 MLHUPFSSCZUHCK-UHFFFAOYSA-N 428.673 5.558 0 50 IKAA Cc1cc(C)c2c(c1)-c1c(sn(-c3ccc(Br)cc3)c1=S)C(C)(C)N2 1902319 CIBXFKQDIKFKAG-UHFFFAOYSA-N 431.424 6.975 0 50 IKAA Clc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2cccc(Cl)c2)cc1 2542285 ODGAOMDKZCQZCD-DHIUTWEWSA-N 447.325 5.798 0 50 IKAA O=C(OCc1ccccc1Br)c1cccc(-c2nnc(-c3ccccc3)o2)c1 2881092 SBKPPMSLVMQOQP-UHFFFAOYSA-N 435.277 5.523 0 50 IKAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccccc3)ccc2Cl)c(C)c1 2886527 CQWPJOUMPCXWBI-KRWDZBQOSA-N 442.968 5.249 0 50 IKAA O=C(Nc1ccc2oc(-c3cc(Br)ccc3Cl)nc2c1)c1ccccc1F 2935800 WNLYACVWABIENY-UHFFFAOYSA-N 445.675 6.302 0 50 IKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC(=O)[C@H]3[C@H]2CC[C@]2(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@H]32)C1 4293020 PMBSWZWCNKVWLV-GRACOEFHSA-N 442.684 7.139 0 50 IKAA COc1ccc(-c2cc(OC(=O)c3ccccc3)c3c(C)oc(C)c3c(=O)c2)cc1OC 8612817 JSDCIHBEAZGADB-UHFFFAOYSA-N 430.456 5.313 0 50 IKAA biogenic CCCCc1nc(CN2CCC(C(=O)Nc3cccc(-c4cccc(OC)c4)c3)CC2)c[nH]1 12433773 IJSIPVRGSIQZJI-UHFFFAOYSA-N 446.595 5.279 0 50 IKAA CN(Cc1nc2cc(Cl)ccc2[nH]1)Cc1nc(C(c2ccccc2)c2ccccc2)no1 19228323 HPDZQKRJXAZATR-UHFFFAOYSA-N 443.938 5.412 0 50 IKAA O=C(NCc1ccccc1F)[C@H]1c2ccccc2C(=O)N(Cc2ccccc2)C12CCCC2 169772749 XSCLDNUZDNIDIK-RUZDIDTESA-N 442.534 5.195 0 50 IKAA C[C@@H]1[C@@H](c2ccc(Cl)cc2)N[C@@H](c2ccc(Cl)cc2)[C@@H](C)[C@]1(O)c1ccc(F)cc1 239287390 CRQSSISIXUBQTB-FXDCZVHISA-N 444.377 6.678 0 50 IKAA O=C(Nc1nc(C[C@@H]2CCOC2)cs1)c1c(F)cccc1Sc1ccc(Cl)cc1 1875306916 GSDMYJDJSNCFDT-ZDUSSCGKSA-N 448.972 5.918 0 50 IKAA CCOC(=O)c1cc([C@H](C)c2ccccc2)sc1NC(=O)c1nn(CC)cc1Cl 653998 QMLNRZQCCJWGJL-CYBMUJFWSA-N 431.945 5.199 0 50 IKAA COc1ccc([C@H]2[C@@H](Oc3ccccc3C)C(=O)N2c2ccc(C)c(Cl)c2)cc1OC 717902 RXLSTMKJZAXMHX-BJKOFHAPSA-N 437.923 5.510 0 50 IKAA Cc1ccc(C(C)C)c(OC[C@@H](O)CN2CCn3c4c(c5cc(C)ccc53)CCC[C@H]42)c1 977934 BYRLEBUQASPPDN-HFZDXXHNSA-N 432.608 5.514 0 50 IKAA CCCC(=O)Nc1nc2ccc(NC(=O)C(c3ccccc3)c3ccccc3)cc2s1 1069373 BWMGZKUWBPPWQH-UHFFFAOYSA-N 429.545 5.806 0 50 IKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc3ccccc23)C2CCCCC2)cc1 1165597 JYUJCTIRKRHFHH-UHFFFAOYSA-N 436.577 5.110 0 50 IKAA COc1ccccc1C(=O)NC(=S)Nc1ccc(-c2nc3cc(C)c(C)cc3o2)cc1 1169830 ORUWPIFETFLHSR-UHFFFAOYSA-N 431.517 5.247 0 50 IKAA COc1ccc(NC(=O)c2c(NC(=O)c3ccccc3F)sc3c2CCCCC3)cc1 1212519 NICOBMZMLFLASZ-UHFFFAOYSA-N 438.524 5.669 0 50 IKAA CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1cc2ccccc2oc1=O 1953156 UFHWVWRZLRXBCC-UHFFFAOYSA-N 433.485 5.259 0 50 IKAA COc1cc(CN[C@@H](C)c2ccccc2)cc(Br)c1OCc1ccccc1 2177974 DMEJWDPKCIUKQG-KRWDZBQOSA-N 426.354 5.888 0 50 IKAA Cc1cccc(C(C)C)c1NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1 2856298 JQNMAUZBSOUCBB-UHFFFAOYSA-N 440.540 5.092 0 50 IKAA CCc1ccccc1NC(=O)c1c(NC(=O)c2ccccc2)sc(-c2ccccc2)c1C 2946002 KNPXNYBTISCCDQ-UHFFFAOYSA-N 440.568 6.791 0 50 IKAA COc1c(Cl)cc(C(=O)Nc2cccc(-c3nc4cc(C)cc(C)c4o3)c2)cc1Cl 2978652 SEZDPQAJGJRTOU-UHFFFAOYSA-N 441.314 6.679 0 50 IKAA c1ccc(Cc2nc3ccc(Oc4ccc5nc(Cc6ccccc6)[nH]c5c4)cc3[nH]2)cc1 4059920 YWQHBIBQCWZZIM-UHFFFAOYSA-N 430.511 6.413 0 50 IKAA CCCCCOc1cccc(NC(=O)OC(CN2CCCCC2)CN2CCCCC2)c1 4566958 TZOXKFPOSPBVEI-UHFFFAOYSA-N 431.621 5.145 0 50 IKAA O=C(Nc1ccc(N2CCC(NCCc3cccc(Cl)c3)CC2)cc1)C1CCCC1 12041086 MYWOQFBZHSAASY-UHFFFAOYSA-N 426.004 5.270 0 50 IKAA COc1ccc(CN2CCC(C(=O)Nc3cccc(-c4cccc(F)c4)c3)CC2)cc1O 12076315 JYIBNTVUDHDKHK-UHFFFAOYSA-N 434.511 5.058 0 50 IKAA O=C(COc1ccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1)c1ccc(-c2ccccc2)cc1 17987301 MRTXQWLAWHUFNO-DQEYMECFSA-N 437.495 5.071 0 50 IKAA O=C(Nc1ccc(Cl)c(Cl)c1)Oc1ccc(Br)cc1Br 25691872 MGYBBULEYMOHNY-UHFFFAOYSA-N 439.918 6.129 0 50 IKAA CCOc1c(Cl)cc(C(=O)N[C@@H](c2nc(-c3ccccc3)no2)C(C)C)cc1Cl 334162349 MXFQNMKILALZFT-QGZVFWFLSA-N 434.323 5.569 0 50 IKAA C[C@]1(Cc2ccc(OC(F)(F)F)cc2)CCCN1C(=O)Nc1cccc(C(F)(F)F)c1 1875305835 JPVGDABZAKWFQK-LJQANCHMSA-N 446.391 6.233 0 50 IKAA CC(C)Cc1ccc(S(=O)(=O)NC(=O)c2cc3c(s2)CC[C@H](C(C)(C)C)C3)cc1 1875343015 CNQVZMBPOMYSRN-SFHVURJKSA-N 433.639 5.216 0 50 IKAA CC(C)(C)OCc1ncc(C(=O)Nc2ccc3oc(-c4ccccc4F)nc3c2)s1 1875352808 PYIYXFPTRIPSIZ-UHFFFAOYSA-N 425.485 5.658 0 50 IKAA O=C(CSc1nnc(Cc2ccccc2)n1-c1ccccc1)Nc1ccc(Cl)cc1 622999 YVKJRZNFJXJRIH-UHFFFAOYSA-N 434.952 5.242 0 50 IKAA COC(=O)c1cccc(CSc2nnc(-c3ccc(OC)cc3)n2-c2ccccc2)c1 1148438 SHKIUFUZNMXLAC-UHFFFAOYSA-N 431.517 5.022 0 50 IKAA CC(C)c1c(-c2ccc(C(C)(C)C)cc2)sc(-c2ccc(C(C)(C)C)cc2)c1C(C)C 3107497 UXOBYIUUUKRWFS-UHFFFAOYSA-N 432.717 9.924 0 50 IKAA CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)Cn1c(COc2ccccc2)[n+](C)c2ccccc21 3878731 HACNGQQLOZYIEB-QFZWGZQFSA-N 435.588 5.049 0 50 IKAA biogenic COc1cccc(-c2ccccc2NC(=O)C2CCN(C[C@H](C)c3ccccc3)CC2)c1 12111907 MDZNALBNZBIYQL-NRFANRHFSA-N 428.576 5.816 0 50 IKAA Cc1cc(C)n(CC(=O)N(Cc2cccc(OCCc3cccs3)c2)C2CCCC2)n1 12150823 XARBLUMPTDDFFG-UHFFFAOYSA-N 437.609 5.154 0 50 IKAA CCN(CC)C(=O)C1CCN(Cc2cn(C)nc2-c2ccc(C3CCCCC3)cc2)CC1 12576875 LKZUICJXMYMRPF-UHFFFAOYSA-N 436.644 5.215 0 50 IKAA O=C(c1ccc2nc(C3CCCCC3)oc2c1)N1CCC[C@H](c2nc3ccccc3o2)C1 12707154 WNWSDSDBXZZIMM-IBGZPJMESA-N 429.520 6.037 0 50 IKAA Fc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4cccs4)=NN23)cc1 13616695 RNVLEJUOJYSRFI-XLIONFOSSA-N 429.314 5.892 0 50 IKAA Cc1ccc(-c2cc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)cc2-c2ccc(C)cc2)cc1 71782708 PJZGAAZFPXZCEF-UHFFFAOYSA-N 438.614 9.588 0 50 IKAA O=C(CSc1nncs1)N1N=C2/C(=C\c3ccccc3)CCC[C@@H]2[C@@H]1c1ccccc1 229484939 XQOCFGSSNLCUED-RILOXFARSA-N 446.601 5.453 0 50 IKAA CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 257350085 UQUASIHTKWBCJH-COTKITEMSA-N 444.744 7.076 0 50 IKAA CC(=O)O[C@@H]1C=C2CC[C@@H]3[C@H]4CC[C@@H]([C@H](C)CC[C@H](C)C(C)C)[C@]4(C)CC[C@H]3[C@@]2(C)CC1 257350689 ZHJLBJGONRECQF-XVKSQCSWSA-N 442.728 8.206 0 50 IKAA O=C(O)[C@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@@H]1c1ccc(Cl)cc1 328600735 ZIPYEAFCQQVOGF-PKTZIBPZSA-N 447.918 5.389 0 50 IKAA Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)CSc3ccc(Cl)cc3)cc2)c1 1139828 FNNOVXCDPYIWHR-UHFFFAOYSA-N 446.981 5.180 0 50 IKAA COc1ccccc1-c1c(C(F)(F)F)oc2cc(OCc3ccccc3)ccc2c1=O 1780044 YCIGCYKIPSBURT-UHFFFAOYSA-N 426.390 6.066 0 50 IKAA biogenic CCn1c(SCC(=O)Nc2ccccc2-c2ccccc2)nc2sc(C)c(C)c2c1=O 2361584 XYISGVQFIVCQMZ-UHFFFAOYSA-N 449.601 5.493 0 50 IKAA Cc1cccc(C(C)C)c1NC(=O)c1cccc(C(=O)Nc2c(C)cccc2C(C)C)c1 2774416 DSBBITWXWWNNNK-UHFFFAOYSA-N 428.576 7.055 0 50 IKAA C[C@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)Nc1ccc2c(c1)CCC2 2799038 XKKNWHASSLQADA-AWEZNQCLSA-N 443.494 5.770 0 50 IKAA c1ccc(N2N=C(c3cccs3)C[C@H]2c2cn(-c3ccccc3)nc2-c2cccnc2)cc1 11667027 BZOAPMZRLJPTCU-VWLOTQADSA-N 447.567 6.352 0 50 IKAA Cc1ccccc1-c1cc2c(c(O[C@H]3CCOC3)c1)OCCN(C(=O)c1ccc(F)cc1)C2 12281124 VUXARXWPWPIERL-QHCPKHFHSA-N 447.506 5.004 0 50 IKAA O=C(CCc1ccccn1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1cccc(C(F)(F)F)c1 12305939 OYANOXIKEUQTHX-VWLOTQADSA-N 449.476 5.689 0 50 IKAA CC(C)[C@H]1Oc2c(Cl)cc(Cl)cc2[C@@H]2CC(c3ccc(Br)cc3)=NN21 25558669 VHCLBAZIBDWCQJ-PKOBYXMFSA-N 440.168 6.282 0 50 IKAA Clc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2ccccc2Cl)cc1 25575456 LJSOACZAHXWTPC-DHIUTWEWSA-N 447.325 5.798 0 50 IKAA COc1cc(C2=Nc3ccccc3C(c3ccccc3)(c3ccccc3)N2)cc2c1OCO2 252500985 UASRGSVFIUAEGZ-UHFFFAOYSA-N 434.495 5.397 0 50 IKAA C[C@H](CCC(=O)c1ccccc1)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257357220 MSWUGAKYFYONQM-IYEKCFIZSA-N 436.680 7.305 0 50 IKAA C[C@@H](NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)c1ccc(S(C)(=O)=O)cc1 302819054 UUTSOLDNABGXSX-OAHLLOKOSA-N 447.478 5.267 0 50 IKAA CC1(C)CCCN(CCC(=O)Oc2ccc3c(c2)CC[C@@H]2[C@H]3CC[C@]3(C)C(=O)CC[C@H]23)C1 1772492050 KDYPCXIDBCQDOZ-KVOKEACQSA-N 437.624 5.529 0 50 IKAA C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](OC(=O)CCN5CCCCC5)CC[C@@]43C)[C@@H]1CCC2=O 1772492498 ZYGWUUXTYQHKMO-PIKPVMJISA-N 427.629 5.306 0 50 IKAA COc1ccc(-c2coc3c(c(O)cc4oc(-c5ccccc5)c(CC(=O)O)c43)c2=O)cc1 1848442915 ONEPUPKCCGFSEE-UHFFFAOYSA-N 442.423 5.215 0 50 IKAA N=C(O)OC[C@H](OC(=O)c1cc(C2CC2)nc2c1cnn2C1CCCCC1)c1ccccc1 1875260849 VSHFOURCIGZHAY-QFIPXVFZSA-N 448.523 5.221 0 50 IKAA CC(C)[C@H](CC1CCCCC1)C(=O)NC[C@@H]1CCN(c2nnc(C(C)(C)C)o2)C1(C)C 1875337600 APOWWDDFWCHSAR-PMACEKPBSA-N 432.653 5.331 0 50 IKAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 951175 UTPFASUDPPSMBW-UHFFFAOYSA-N 444.796 5.412 0 50 IKAA O=C(Nc1cccc(O)c1)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl 1013672 UDUBAPJKXAAXPM-UHFFFAOYSA-N 438.818 5.088 0 50 IKAA Cc1cc(C)c2nc(-c3ccccn3)cc(C(=O)N3c4ccc(F)cc4CC[C@H]3C)c2c1 1068418 HBXYFHSRLZDIFD-GOSISDBHSA-N 425.507 6.034 0 50 IKAA CSc1nc2sc3c(c2c2nnc(SCc4ccccc4)n12)C[C@H](C(C)C)OC3 1129290 ZHEUFBUXAVQNMV-OAHLLOKOSA-N 442.635 5.451 0 50 IKAA CC(C)(C)c1ccc(C(=O)N2CCC(C(=O)Nc3cc(Cl)cc(Cl)c3)CC2)cc1 1130995 FLWJZSAGNOHLKN-UHFFFAOYSA-N 433.379 5.782 0 50 IKAA CC[C@]1(C)Cc2c(sc3nc(SC)n4c(SCc5ccccc5)nnc4c23)CO1 1162730 CUSBIKLEJDVCIU-OAQYLSRUSA-N 442.635 5.595 0 50 IKAA O=c1c2c3c(sc2nc(SCc2ccccc2)n1-c1ccc(Cl)cc1)CCCC3 1836685 KBNXJBFLGAIPOF-UHFFFAOYSA-N 439.005 6.272 0 50 IKAA CCOc1cc(CNc2ccc(C)c(Cl)c2)cc(I)c1OC 2093868 KWRKNHHVBDNRII-UHFFFAOYSA-N 431.701 5.272 0 50 IKAA COc1ccc(Cl)cc1NC(=S)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1 2858182 FDJDNRSUQSPGTC-UHFFFAOYSA-N 439.993 6.743 0 50 IKAA COCc1ccc(C(=O)N2CCc3c([nH]c4ccccc34)[C@H]2c2cccc(OC)c2)s1 12315276 ZBZGESNGIYOKSN-XMMPIXPASA-N 432.545 5.172 0 50 IKAA CC(=O)Nc1ccc(NC(=O)c2cc(-c3ccc4c(c3)CCCC4)nc3ccccc23)cc1 12379661 DDUXPAKPBKPPQZ-UHFFFAOYSA-N 435.527 5.991 0 50 IKAA Cc1ccccc1NC(=O)c1c(NC(=O)C[C@@H](C)CC(=O)O)sc2c1CCCCC2 17096033 BYDBLDFVEUDOAN-CQSZACIVSA-N 428.554 5.017 0 50 IKAA CC1=C[C@H](C)[C@@]2(COC(=O)NC3CCCCC3)CO[C@@H](c3ccc4c(c3)OCO4)[C@H]1[C@@H]2C 252426858 OLBNGLBVDWDALE-AJEPBGTPSA-N 441.568 5.380 0 50 IKAA COc1ccc(-n2c(COc3cc(C)nc4ccc(OC)cc34)nc3ccccc32)cc1 1875342377 OMNJZWRFSMZZGV-UHFFFAOYSA-N 425.488 5.478 0 50 IKAA CCC[C@@H](NS(=O)(=O)c1ccc(C(C)(C)C(F)(F)F)cc1)c1ccc(F)cc1F 1875343846 WPGKQEMTBRSNNA-GOSISDBHSA-N 435.458 5.624 0 50 IKAA O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)Nc1c[nH]nc1-c1nccs1 2325862168 LRFJTVJEDSTSFG-UHFFFAOYSA-N 444.347 5.765 0 50 IKAA Cc1ccccc1NC(=O)CSc1nnc(-c2ccccc2Cl)n1-c1ccccc1 625853 JPWBIZFSZQFELM-UHFFFAOYSA-N 434.952 5.627 0 50 IKAA O=C(Nc1ccc(Cl)cc1Cl)c1ccc(COc2cc(Cl)ccc2Cl)o1 651567 UBHSSSJPSHAUFA-UHFFFAOYSA-N 431.102 6.725 0 50 IKAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccccc1C(=O)Nc1ccccc1 671392 GMNWNSBQXGWFMW-AWEZNQCLSA-N 429.303 5.652 0 50 IKAA C[C@@H]1CCc2cc(F)ccc2N1C(=O)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12 815271 FRYWVQCGKGGVPI-CQSZACIVSA-N 436.437 5.455 0 50 IKAA Cc1c(Cl)cccc1N1C[C@H](C(=O)Nc2ccc(Br)cc2Cl)CC1=O 1072501 WRSCEFIISWFXRU-LLVKDONJSA-N 442.140 5.056 0 50 IKAA CC(=O)S[C@H](CC(=O)c1ccccc1)c1cn(-c2ccccc2)nc1-c1ccc(C)cc1 1168201 NVTRBEREWPIMKL-AREMUKBSSA-N 440.568 6.442 0 50 IKAA COc1cc(NC(=S)Nc2cnn(Cc3ccc(Cl)c(Cl)c3)c2)cc(OC)c1 2858013 NHIMYMRUHMUUJN-UHFFFAOYSA-N 437.352 5.064 0 50 IKAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3c(C)cccc3C(C)C)ccc2C)cc1 2882144 RLEMOFXEBREBGZ-UHFFFAOYSA-N 436.577 5.788 0 50 IKAA Cc1ccc2nc(NC(=O)[C@@H](Cc3ccccc3)NC(=O)OCc3ccccc3)sc2c1 8974967 SDFMFOPFEYMGPC-OAQYLSRUSA-N 445.544 5.081 0 50 IKAA COc1cc(/C=C/c2nc3ccc(Br)cc3c(=O)n2-c2ccccc2)ccc1O 9272615 ZYIYBUORJKVXBZ-XYOKQWHBSA-N 449.304 5.033 0 50 IKAA Cc1cc(Cl)cc(Cl)c1OCC(=O)Nc1ccc(-c2nc3ncccc3o2)cc1 9553966 NRKNXHMHAZGXKP-UHFFFAOYSA-N 428.275 5.523 0 50 IKAA Cc1cccc([C@H]2CCCN(C(=O)CC[C@@]3(Cc4ccc(Cl)cc4)CCC(=O)N3)C2)c1 12040731 YGTNNDKUERAMFF-BKMJKUGQSA-N 438.999 5.026 0 50 IKAA Cc1cc(F)ccc1NC(=O)CC[C@@H]1CCCN(Cc2cccn2-c2nccs2)C1 12204998 BFGMYOYQYDELPR-SFHVURJKSA-N 426.561 5.012 0 50 IKAA FC(F)(F)c1cc(C23CC4CC(CC(C4)C2)C3)nc2c1c(C1CC1)nn2-c1ccccc1 13960885 GUDRPENVPJUGCO-UHFFFAOYSA-N 437.509 6.785 0 50 IKAA Clc1c(Br)cc(Br)c(I)c1Cl 65356392 SAYVVDBWSTZHLT-UHFFFAOYSA-N 430.692 5.123 0 50 IKAA in-vitro C[C@H]1CCC[C@@H](C)N1C(=O)c1nn2c(c1Cl)N[C@@H](c1ccccc1)C[C@@H]2C(F)(F)F 222446198 OZMKOAJSAFGHAK-OCVGTWLNSA-N 440.897 5.600 0 50 IKAA CCCCCC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3C=C(C)C4=C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C 253499413 GODCGUYMQPRACL-YKNHEANJSA-N 442.640 5.928 0 50 IKAA biogenic CC(=O)O[C@@H]1C[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1(Br)C(C)=O 257350293 WDDPCUNSIABLCD-LGXDMTTBSA-N 439.434 5.684 0 50 IKAA Cc1ccc([C@H]2SC[C@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 958527979 JWJBPVXOGRROOW-DNQXCXABSA-N 445.540 5.445 0 50 IKAA Cc1cc(C(F)(F)F)n2nc(-c3ccc(Br)cc3)c(Br)c2n1 2325809619 PPAISBFCIJVVLI-UHFFFAOYSA-N 435.041 5.249 0 50 IKAA O=C(Cc1sc(-c2cccs2)nc1-c1ccccc1)Nc1ccc2ccnc(O)c2c1 2325851153 QFNSJXMRDRDLSF-UHFFFAOYSA-N 443.553 5.974 0 50 IKAA Cc1ccc(S(=O)(=O)Nc2ccccc2NC(=O)c2ccc(C(F)(F)F)cc2)cc1 1074046 HHDKBBOQFBEUIL-UHFFFAOYSA-N 434.439 5.067 0 50 IKAA Cc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3cccc4ccccc34)c3ccccc32)s1 1118392 AGGVYOSACOEWTB-SANMLTNESA-N 427.525 5.217 0 50 IKAA COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cc5ccccc5o4)ccc3o2)cc1 1175984 MJQYWBJZOYBLTN-UHFFFAOYSA-N 443.484 5.376 0 50 IKAA C[C@H]1CCCCN1C(=S)SCC(=O)N1c2ccccc2Sc2ccc(Cl)cc21 1896473 PVBYXECFYGFQOI-AWEZNQCLSA-N 449.066 6.362 0 50 IKAA Cc1cccc(-c2cc(C(=O)NCCCOC(C)C)c3cc(Br)ccc3n2)c1 2111775 FTIMANZBQCAALV-UHFFFAOYSA-N 441.369 5.518 0 50 IKAA CCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccccc2)n1-c1cccc(C)c1 2838133 MVBXFVLORBAUCR-UHFFFAOYSA-N 442.588 5.844 0 50 IKAA CCOc1ccc(NC(=O)Nc2c(C)nn(Cc3ccc(Cl)c(Cl)c3)c2C)cc1 2857244 FVJIJZWLQNJHAH-UHFFFAOYSA-N 433.339 5.898 0 50 IKAA COc1ccc(CNC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)cc1OC 2867494 UQDYDPCVVGVAHI-UHFFFAOYSA-N 438.936 5.564 0 50 IKAA CC(C)n1cc(CN2CCC(C(=O)Nc3cccc(-c4cc5ccccc5[nH]4)c3)CC2)cn1 11842952 YYNAHKNTONAWAI-UHFFFAOYSA-N 441.579 5.463 0 50 IKAA O=C(c1cccc(Cl)c1)N(Cc1ccncc1)Cc1ccc(OC[C@@H]2CC=CCC2)cc1 11913426 ZCCJLSQMSIXSKP-HSZRJFAPSA-N 446.978 6.313 0 50 IKAA O=C(c1cccs1)N(Cc1ccc(OCc2cccc(F)c2)cc1)Cc1ccccn1 12155433 VSFRLZMMJWRMCS-UHFFFAOYSA-N 432.520 5.704 0 50 IKAA COC(=O)c1ccc(-c2nc(CN3CCC(Sc4ccc(F)cc4)CC3)c(C)o2)cc1 12386916 LXAONNZXKQVDMY-UHFFFAOYSA-N 440.540 5.332 0 50 IKAA COc1cccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c1 16315399 BIKYNDCDUMNFSQ-UHFFFAOYSA-N 432.589 5.040 0 50 IKAA O=C(N[C@H](c1ccccn1)C(F)(F)F)c1cc(C(c2ccccc2)c2ccccc2)no1 19741384 WDAIIXGVVGASIF-JOCHJYFZSA-N 437.421 5.283 0 50 IKAA CCOC(=O)Cn1nc(C2CC2)c2c(C(F)(F)F)cc(C34CC5CC(CC(C5)C3)C4)nc21 20615964 GRDUFGRGHGAOFZ-UHFFFAOYSA-N 447.501 5.358 0 50 IKAA Cc1ccc([C@H](CC(=O)c2cccs2)Sc2nnc(Cc3cccs3)n2N)cc1 45067842 JYEKXZUSBDVCQU-IBGZPJMESA-N 440.619 5.121 0 50 IKAA CC(=O)N1c2ccc(-c3ccc(C(=O)O)cc3)cc2[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C 95504909 FAWSUKOIROHXAP-NPMXOYFQSA-N 434.923 6.004 0 50 IKAA in-vitro O=C(Nc1ccc(Cl)cc1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2 169707600 HTRCFFPKBBJCFC-ISAVSCMOSA-N 428.963 6.889 0 50 IKAA CCCCC[C@H]1CC[C@H](C2CCC(c3ccc(-c4cc(F)c(F)c(F)c4)cc3)CC2)CC1 248290270 SFGFJCGJXSZYHW-BZKVGYQJSA-N 442.609 9.431 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC=C3C4=CC[C@H]([C@H](C)CCCC(C)C)[C@]4(C)CC[C@H]32)C1 257349093 LKBQYPDBPYLWJW-UPCYDRNISA-N 426.685 7.880 0 50 IKAA Cc1cc(=O)c(O)c(-c2[nH]c(-c3cc(C)n(-c4nccs4)c3C)nc2-c2ccccc2)o1 1776111192 FTLGMCNMEYCBLC-UHFFFAOYSA-N 444.516 5.242 0 50 IKAA COc1ccc(OC)c(NC[C@H](O)Cn2c3ccc(Cl)cc3c3cc(Cl)ccc32)c1 626720 UTVRIPBZIWGZBZ-INIZCTEOSA-N 445.346 5.592 0 50 IKAA Cc1ccccc1-c1nnc(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)n1C 1049295 IVJTVZNEZFLETP-UHFFFAOYSA-N 430.533 5.314 0 50 IKAA CCOC(=O)c1ccc(NC(=O)c2cc(-c3cccnc3)nc3ccc(Cl)cc23)cc1 1073895 BULLOGUJBHRPNN-UHFFFAOYSA-N 431.879 5.379 0 50 IKAA CCc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1Cl 1108291 DMIRJYUUGUCUTM-UHFFFAOYSA-N 449.963 5.332 0 50 IKAA COc1cccc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)c1 1168583 LWHOLWPETKAFKT-JOCHJYFZSA-N 428.517 5.343 0 50 IKAA CCOC(=O)c1c(-c2ccccc2)oc2ccc(OCC(=O)c3ccc(Cl)cc3)cc12 1799085 FXAXJMCMKZGMIG-UHFFFAOYSA-N 434.875 6.192 0 50 IKAA biogenic COC(=O)c1c(NC(=O)c2cc(-c3ccc(C)c(C)c3)nc3ccccc23)sc(C)c1C 2081470 XYSRUBRVNBQKKK-UHFFFAOYSA-N 444.556 6.236 0 50 IKAA CC[C@@H](C)c1ccc(-c2csc(NC(=O)c3ccoc3C)c2C(=O)OC(C)C)cc1 2761965 DVRDAJBCPSJGMU-OAHLLOKOSA-N 425.550 6.648 0 50 IKAA COc1ccc(-c2nc(NC(=O)c3ccccc3F)sc2-c2ccc(OC)cc2)cc1 2916289 RUDNOCMZBTVIKU-UHFFFAOYSA-N 434.492 5.886 0 50 IKAA O=C(Nc1ccnn1C1CCN(Cc2ccc3c(c2)Cc2ccccc2-3)CC1)c1ccccc1 11935039 COVWIRJVEREMEB-UHFFFAOYSA-N 448.570 5.544 0 50 IKAA CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)cccc2s1 14974132 YUTIXVXZQIQWGY-UHFFFAOYSA-N 430.411 5.523 0 50 IKAA investigational CC1CCN([C@H](CNC(=O)c2cc(-c3ccc(Cl)cc3)on2)c2cccs2)CC1 15859991 IUFCJZDRHZTBAO-LJQANCHMSA-N 429.973 5.260 0 50 IKAA O=C(C[C@]1(O)C(=O)N(Cc2ccccc2F)c2ccccc21)c1ccc(Cl)c(Cl)c1 16381544 BYRGNEZCMAMQCP-HSZRJFAPSA-N 444.289 5.140 0 50 IKAA O=C(Nc1ccc(I)cc1F)c1cccc2c(Cl)cccc12 16474192 PAWWTCYWKJYTJL-UHFFFAOYSA-N 425.628 5.489 0 50 IKAA Cc1ccc(C)c(-c2csc(NC(=O)[C@H]3CCCC[C@H]3C(=O)O)c2C(=O)OC(C)C)c1 19638739 FNIQUPYBPLSIFG-DLBZAZTESA-N 443.565 5.427 0 50 IKAA COc1ccc(OC)c(-c2cc(C(F)(F)F)c3c(C)nn(Cc4ccc(C)cc4)c3n2)c1 20605426 KCAPBOGMQHZDLP-UHFFFAOYSA-N 441.453 5.799 0 50 IKAA COCCn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(C(C)(C)C)cc3)nc21 20605474 OQHXTRUCDCPHGB-UHFFFAOYSA-N 437.487 5.084 0 50 IKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@H]([C@H](C)C(=O)CCC(C)C)[C@@]4(C)CC[C@H]32)C1 36371709 UOYOJYKLYHOIHZ-YKRGQXQQSA-N 442.684 7.139 0 50 IKAA CC(=O)N(c1ccccc1)c1nc(Cn2c(-c3ccc(Cl)cc3)csc2=O)cs1 170605445 CTOKYBSBUUXXEF-UHFFFAOYSA-N 441.965 5.420 0 50 IKAA O=C(Nc1ccc(Cc2ccc(NC(=O)[C@H]3C[C@H]4CC[C@H]3C4)cc2)cc1)[C@H]1C[C@H]2CC[C@H]1C2 239377507 OAYISQICTHPCKE-JJAANBCZSA-N 442.603 6.027 0 50 IKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2cccnc2)cc1 245238703 ZEXFRMAJXWTNFE-UNMCSNQZSA-N 436.309 5.095 0 50 IKAA C[C@]1(Cc2ccccc2C(F)(F)F)CCCN1C(=O)Nc1ccc(C(F)(F)F)cc1 1875306285 ZHDRJDIZIPEWPX-LJQANCHMSA-N 430.392 6.353 0 50 IKAA CCC/C=C(\CC(=O)N1CCCC1)c1c(O)cc(C)c2c1OC1(CCCCC1)CC2=O 2084329507 XQORGJUOQTVFKR-VXLYETTFSA-N 425.569 5.565 0 50 IKAA COc1cccc(OCc2ccc(C(=O)Nc3cc(OC)c(Cl)cc3OC)cc2)c1 676067 RSROUTGBLRQURS-UHFFFAOYSA-N 427.884 5.197 0 50 IKAA CC1=C(C(=O)OCC2CCCCC2)[C@@H](c2ccc(OCc3ccccc3)cc2)NC(=O)N1 861571 YUJZEMLVQGXQLQ-XMMPIXPASA-N 434.536 5.017 0 50 IKAA COc1ccc(NC(=O)Oc2c(Br)cc(C)cc2Br)cc1Cl 1226910 JPLUNAJWCZSHOQ-UHFFFAOYSA-N 449.526 5.793 0 50 IKAA COc1ccccc1C(=O)Nc1c(C(=O)Nc2ccc(F)cc2)sc2nc(C)cc(C)c12 1445933 WXNDDPHUIFKRKP-UHFFFAOYSA-N 449.507 5.565 0 50 IKAA Cc1cccc2c(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)c[nH]c12 2583105 LIHWPPTURGLCAT-DEOSSOPVSA-N 440.499 5.011 0 50 IKAA in-vitro Cc1cc(OCc2ccc(/C=C3/N=C(S)N(C4CCCCC4)C3=O)o2)cc(C)c1Cl 2804563 BLVLGXBOWALGOB-UDWIEESQSA-N 444.984 5.930 0 50 IKAA O=C(Nc1ccc2oc(-c3ccccc3Br)nc2c1)c1ccc2c(c1)OCO2 2856806 BOOCYLCAJPQXEA-UHFFFAOYSA-N 437.249 5.238 0 50 IKAA O=C(NCCSCc1ccccc1Cl)c1ccc(CSc2ccccc2)cc1 2983685 IGLWPNREMTYDLY-UHFFFAOYSA-N 428.022 6.296 0 50 IKAA O=C(NCCCc1ccccc1)c1ccc2c(c1)sc1nc(-c3ccc(F)cc3)cn12 8588805 FORCTNDGZIGEKY-UHFFFAOYSA-N 429.520 5.718 0 50 IKAA CSc1ccccc1C(=O)N1CCC[C@H](CNC(=O)c2ccc(-c3ccccc3)cc2)C1 12718437 YPRCPSSHUSRVGZ-HXUWFJFHSA-N 444.600 5.358 0 50 IKAA CCOCCCNC1CCN(c2ccc(NC(=O)CCCCc3ccccc3)cc2)CC1 14882872 PTWBQRQEYULXDA-UHFFFAOYSA-N 437.628 5.023 0 50 IKAA Cc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(C)cc2)cc1 17265340 PWFIAWWOPTVDMU-ISKFKSNPSA-N 433.349 6.308 0 50 IKAA c1ccc([C@H]2OCC[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)cc1 43763382 QTYBYBJRXWKEHC-VMPREFPWSA-N 436.551 6.499 0 50 IKAA Cc1nn2c(N3CCN(Cc4ccccc4)CC3)cc(C(C)C)nc2c1-c1ccccc1 54284481 LIZCZLDTJYIXBT-UHFFFAOYSA-N 425.580 5.150 0 50 IKAA CC[C@@H]1CCC2=NN(c3nc(-c4ccc(OC)cc4)cs3)[C@@](O)(C(F)(F)F)[C@H]2C1 251762736 VJMQHCUMDADTEK-YFROIQMUSA-N 425.476 5.072 0 50 IKAA Cc1c(Br)cccc1CS(=O)(=O)NCc1ccc(Oc2ccccc2)cc1 1875343545 MQSYVTOBSFYVDS-UHFFFAOYSA-N 446.366 5.169 0 50 IKAA O=C(N[C@@H](Cc1ccc(Cl)cc1)C1CCCCC1)c1nnc2c(F)cccc2c1O 2325842556 APBQYWLSVPYISL-IBGZPJMESA-N 427.907 5.049 0 50 IKAA CCOC(=O)c1c(NC(=O)COc2ccc(Cl)cc2Cl)sc2c1CCCC2 833219 BLHORCNJAARVMN-UHFFFAOYSA-N 428.337 5.128 0 50 IKAA COc1ccc(C(=O)Nc2ccc(C(=O)OCc3ccc(Br)cc3)cc2)cc1 987266 STXVORNPYJPXHE-UHFFFAOYSA-N 440.293 5.067 0 50 IKAA CCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc12 1209487 SMPFNQNTBPWSLB-UHFFFAOYSA-N 428.293 5.026 0 50 IKAA COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)c1 1455636 XGYCEQIFTRMCBC-UHFFFAOYSA-N 448.258 5.079 0 50 IKAA O=C(NC(=S)Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccc(Cl)cc1Cl 2313600 CHQYBRWEGMDLQM-UHFFFAOYSA-N 442.327 5.928 0 50 IKAA Cc1sc(NC(=O)c2c(F)cccc2F)c(C(N)=O)c1-c1ccc(C(C)(C)C)cc1 2767112 OJAQPANDZREJPL-UHFFFAOYSA-N 428.504 5.650 0 50 IKAA O=C1OC(c2ccc(F)cc2)=N/C1=C/c1cc(Cl)ccc1OCCOc1ccccc1 2823895 YRJFVATXLKVKMA-RCCKNPSSSA-N 437.854 5.281 0 50 IKAA CCC(=O)N(CC[C@@]1(c2ccc(OC)cc2)CCOC(C)(C)C1)Cc1ccc(Cl)cc1 10013446 DQRBGILQVIZDQS-AREMUKBSSA-N 444.015 6.004 0 50 IKAA Cc1nc(CNC(=O)c2sc3ncnc(N[C@@H]4CCCc5ccccc54)c3c2C)cs1 12456245 SJXQIONJDOKXOR-GOSISDBHSA-N 449.605 5.184 0 50 IKAA O=C(Nc1ccc2c(c1)OCCO2)c1cc(-c2ccco2)nc2onc(-c3ccccc3)c12 13641515 BJRFKXXRCPGDRS-UHFFFAOYSA-N 439.427 5.173 0 50 IKAA Cc1ccccc1-c1cc2c(c(O[C@@H]3CCOC3)c1)OCCN(C(=O)c1sccc1C)C2 14999898 VOAMHSGCDRSRHQ-OAQYLSRUSA-N 449.572 5.234 0 50 IKAA CCn1c2ccccc2c2cc(NC(=O)CSc3nnc(-c4ccoc4C)o3)ccc21 16448901 FOIKCOJVLMMDSB-UHFFFAOYSA-N 432.505 5.497 0 50 IKAA Cc1sc2nc(SCc3c(F)cccc3Cl)n(Cc3cccnc3)c(=O)c2c1C 19644134 VVKQZVVELYDZJR-UHFFFAOYSA-N 445.972 5.603 0 50 IKAA Clc1ccccc1C1=NN2[C@H](C1)c1ccccc1O[C@@H]2c1ccc(Br)cc1 19924565 MHFZLGDXRSGUDL-IFMALSPDSA-N 439.740 6.345 0 50 IKAA CC[C@H](C(=O)Nc1cc(Cl)ccc1C)n1ccc(C(=O)Nc2cc(Cl)ccc2C)n1 20617455 YZAQCDOFWHFAEY-HXUWFJFHSA-N 445.350 5.649 0 50 IKAA COc1ccc2ccccc2c1-c1ccccc1P(C1CCCCC1)C1CCCCC1 86029408 JOSMCDDTSORSFI-UHFFFAOYSA-N 430.572 8.288 0 50 IKAA O=C(NCc1ccccc1-c1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 138700122 ZTXXEJOXTXBRJX-UHFFFAOYSA-N 449.506 6.091 0 50 IKAA CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)[C@@H](CC[C@@]43C)C(C)(C)C[C@@H](O)[C@@H]5O)[C@@H]12 257348498 GFNVLGVJQHLNHL-JULNQAEHSA-N 444.744 7.076 0 50 IKAA CCOC(=O)c1ccc(NC(=O)[C@@H](Sc2ccc3ccccc3n2)c2ccccc2)cc1 334163293 NPGOUSCTFXWTQN-DEOSSOPVSA-N 442.540 5.884 0 50 IKAA CC1(C)CCC[C@]2(COC(=O)/C=C/c3ccccc3)[C@@H]1CC[C@@]13CC[C@@H](C[C@H]12)[C@](C)(O)C3 1772820289 YDPXDNLXYLVVBP-WSWVWNCSSA-N 436.636 6.407 0 50 IKAA CC(C)CC1(C(=O)N2CCC[C@H]([C@@H]3CCN(c4nccc(C(C)(C)C)n4)C3)C2)CCCC1 1875337767 FLTHQUMCNMEMJX-FCHUYYIVSA-N 440.676 5.446 0 50 IKAA CO[C@@H]1CCC[C@@H](c2nc(-c3ccc(N(C)C)c(F)c3)nn2C2CCC(C)(C)CC2)C1 1875347688 CJCHMTFDLXJVFN-UYAOXDASSA-N 428.596 5.964 0 50 IKAA O=S(=O)(Nc1ccc(-c2cn3ccsc3n2)cc1)c1ccc2cccc3c2c1CC3 629260 PIQYZCVHBFURJI-UHFFFAOYSA-N 431.542 5.115 0 50 IKAA COC(=O)c1c(-c2ccc3ccccc3c2)csc1NC(=O)c1ccc2c(c1)OCO2 672993 ZPNXPTRHVPSHEX-UHFFFAOYSA-N 431.469 5.336 0 50 IKAA O=C(Nc1ccc(F)cc1F)c1cnn2c1N[C@H](c1cccs1)C[C@H]2C(F)(F)F 674638 LWPFUEWWXPFBDL-ZFWWWQNUSA-N 428.386 5.135 0 50 IKAA C[C@@H](C1CC1)N(C(=O)c1ccc(NC(=O)Nc2ccccc2Cl)cc1)c1ccccc1 757994 DERWHDYQDMERJN-KRWDZBQOSA-N 433.939 6.429 0 50 IKAA CCOc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C)ccc4o3)cc2)c1 1173237 IRXRLJPPJPDCFX-UHFFFAOYSA-N 431.517 5.329 0 50 IKAA C[C@H](CCc1ccccc1)NC(=O)c1ccccc1C(=O)N[C@H](C)CCc1ccccc1 2114700 NRKVFDFODNNQKG-FGZHOGPDSA-N 428.576 5.189 0 50 IKAA COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1 2871646 OVUUEDGMAVAPFF-UHFFFAOYSA-N 445.928 5.102 0 50 IKAA C/C=C/C(=O)N1C(=O)CC[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1 5494768 TYXQYVQJRVQZHC-MMXQCWNLSA-N 425.528 5.089 0 50 IKAA CCc1ccc(C(=O)c2sc3nc(-c4ccccc4)cc(C(F)(F)F)c3c2N)cc1 8406457 DHAKVWUPYAOROG-UHFFFAOYSA-N 426.463 6.358 0 50 IKAA CCOc1ccccc1-c1nc(CN2CCC(Oc3ccc(Cl)cc3)CC2)c(C)o1 12092980 DDBOYKOXGWMNOV-UHFFFAOYSA-N 426.944 5.746 0 50 IKAA c1cncc(CN(Cc2nc3c(s2)CCCC3)C[C@H]2CCCN(C3CCCCC3)C2)c1 12307946 UTESDEKZOQAOML-JOCHJYFZSA-N 438.685 5.464 0 50 IKAA CC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2C2CCCCCC2)cc1 20310817 OJXHFTIHZXRMIB-UHFFFAOYSA-N 449.576 5.225 0 50 IKAA O=C(NC[C@H](C(=O)O)c1ccc2ccccc2c1)OCC1c2ccccc2-c2ccccc21 44831612 IVJNXALXMHWGMW-VWLOTQADSA-N 437.495 5.547 0 50 IKAA CC1(C)[C@@H](O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@H]3[C@H]4OC[C@]3(CCC4(C)C)CC[C@]21C 252693313 BZNIIOGSANMIET-FWULUICDSA-N 442.728 7.238 0 50 IKAA biogenic CC(=O)N1CC2=Nc3cccc4c3c(cn4C(C)C)[C@H](C3=Cc4ccccc4OC3)C2=C1O 409413368 BNODSQPSQQEQLX-DEOSSOPVSA-N 439.515 5.500 0 50 IKAA CC(C)[C@@H](CC1CCCCC1)C(=O)NC[C@H]1CCN(c2nnc(C(C)(C)C)o2)C1(C)C 1875337603 APOWWDDFWCHSAR-WOJBJXKFSA-N 432.653 5.331 0 50 IKAA O=C([C@@H](Cc1ccc(Cl)cc1)c1ccccc1)N1CCCN2c3ccccc3C[C@@H]2C1 2325817574 CBXOMVHEHQNEPS-RPBOFIJWSA-N 430.979 5.330 0 50 IKAA Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4C[C@@H](C)C[C@H](C)C4)cc3n2)cc1C 650831 JPSBVBPWQQLACR-KBPBESRZSA-N 430.474 5.150 0 50 IKAA C[C@@H]1CCCN(C(=O)c2cc3nc(-c4ccc(Cl)s4)cc(C(F)(F)F)n3n2)C1 653896 WOOSKXYHLHKKJA-SNVBAGLBSA-N 428.867 5.002 0 50 IKAA Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CCN(c2ccccc2F)CC1 1150554 YKLCDKIRJCRNOF-UHFFFAOYSA-N 434.298 5.058 0 50 IKAA Cc1c(NC(=O)COc2ccc(C3CCCCC3)cc2)cccc1-c1nc2ncccc2o1 1162269 KXJTWHIQJJEJDX-UHFFFAOYSA-N 441.531 6.263 0 50 IKAA CCCCCCc1cc2c(=O)c(-c3csc(C)n3)coc2cc1O[C@@H](C)C(=O)OCC 1886801 WDTQUEVGFRWBMY-HNNXBMFYSA-N 443.565 5.678 0 50 IKAA biogenic CCOC(=O)c1c(NC(=O)c2c(F)c(F)c(F)c(F)c2F)sc2c1CCCCCC2 2745028 JEBIFHPMTFHKAA-UHFFFAOYSA-N 447.425 5.532 0 50 IKAA CSc1ccc(Cl)c(C(=O)Nc2cnn(Cc3ccc(Cl)c(Cl)c3)c2)c1 2762025 JXBWKAMWDDHLHJ-UHFFFAOYSA-N 426.756 5.866 0 50 IKAA O=C(Nc1ccc(CSc2ccccc2)cc1)c1ccccc1I 2868963 JXNMIPKQKIMENF-UHFFFAOYSA-N 445.325 5.836 0 50 IKAA CC(C)N(Cc1nc(-c2ccccc2)no1)C(=O)c1ccccc1CCc1ccccc1 2880840 PEEXVCWBKQZBGA-UHFFFAOYSA-N 425.532 5.573 0 50 IKAA CC(C)c1ccc(N[C@H](c2ccc(Br)cc2)[P@]2(=O)OCC[C@@H](C)O2)cc1 3877632 UEIQKGORCSFFPI-RZMRESFYSA-N 438.302 6.702 0 50 IKAA COC[C@H](C)Oc1cccc(CN(C(=O)c2cccc(-c3cccc(F)c3)c2)C2CC2)c1 11999780 YDZDYPKCKNNIEL-IBGZPJMESA-N 433.523 5.711 0 50 IKAA COc1ccccc1NC(=O)Nc1ccnn1C1CCN(Cc2ccc(C(C)C)cc2)CC1 14975340 CRCPLDWGZKMJRD-UHFFFAOYSA-N 447.583 5.496 0 50 IKAA COc1ccccc1Oc1nc(Oc2ccccc2OC)nc(Oc2ccccc2OC)n1 16248162 VWYNRKLJUNWLRL-UHFFFAOYSA-N 447.447 5.274 0 50 IKAA COc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)c2cccc(Cl)c2)cc1 19833509 XWIXABUVZBXZOB-UHFFFAOYSA-N 449.963 5.495 0 50 IKAA Clc1ccc(Cl)c(N2N=C(c3ccccc3)C[C@H]2c2ccc(Br)cc2)c1 22016008 WQORBMMMNYCPCV-FQEVSTJZSA-N 446.175 7.112 0 50 IKAA O=C(CC1(n2cccc2)CCSCC1)N[C@H](Cc1ccccc1)c1nc2ccccc2[nH]1 252489824 KBQNWNZOILHASK-HSZRJFAPSA-N 444.604 5.077 0 50 IKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@H]4CC[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@]4(C)CC[C@@H]32)C1 257357256 MXEWOTISHNVRHW-CIPIDOQNSA-N 440.712 7.982 0 50 IKAA CN(CC1(c2ccc(Br)cc2)CC1)c1ccc([S@@](=N)(=O)C(F)(F)F)cc1 1776003415 NRGNLWPZKUGPKW-AREMUKBSSA-N 447.320 5.543 0 50 IKAA Cc1cc(C)cc([C@H]2C[C@H]2C(=O)Nc2nnc(-c3sc(Br)cc3C)s2)c1 1857800689 JNKOUQDSOUXIQM-ZIAGYGMSSA-N 448.411 5.697 0 50 IKAA CCCC(O)(CCC)CSc1nc2cc(Cl)ccc2c(=O)n1-c1ccccc1C 2325867508 YDKIVNOJQWCGRS-UHFFFAOYSA-N 431.001 5.771 0 50 IKAA Cc1ccc(-c2cc(C(=O)Nc3ccc(OCc4ccccc4)cc3)c3ccccc3n2)o1 689159 QTVUNEGBRGBWJI-UHFFFAOYSA-N 434.495 6.635 0 50 IKAA CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1-c1ccccc1OC 882938 JGFWCWGZGMGGPZ-UHFFFAOYSA-N 437.352 5.011 0 50 IKAA CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)Nc2ccc3ccccc3c2)cc1 1173909 WIWWLGFXVAQKTB-UHFFFAOYSA-N 430.529 5.058 0 50 IKAA Cc1ccc(C)c(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)c1 1476583 NQHKEPFEXUWDRM-UHFFFAOYSA-N 449.967 5.330 0 50 IKAA CC(C)N(C(=O)Cn1c(-c2cccc(Br)c2)nc2ccccc21)c1ccccc1 1898752 CTELJAMPKDUCAQ-UHFFFAOYSA-N 448.364 5.907 0 50 IKAA Cc1cccc(Cn2cc(NC(=O)c3ccn(COc4ccc(C(C)(C)C)cc4)n3)cn2)c1 2805399 YVFFFGQVXNWYJL-UHFFFAOYSA-N 443.551 5.023 0 50 IKAA C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1nc(-c2ccc(Br)cc2)cs1 2818812 POWDFBJUKNYOBZ-LLVKDONJSA-N 437.746 5.632 0 50 IKAA Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1Cl 2836268 UBOCCFJRFGBKEV-UHFFFAOYSA-N 434.952 5.627 0 50 IKAA O=c1c2ccccc2nc(CSc2nc(C3CC3)nc3ccccc23)n1-c1ccccc1 2848450 OLAHWIKPUIPHGB-UHFFFAOYSA-N 436.540 5.499 0 50 IKAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NCc1ccc(-c2nc3ccccc3o2)cc1 2879955 SKLIRBXPGSGYLB-AWEZNQCLSA-N 441.314 5.885 0 50 IKAA O=C(CSc1ccc(Cl)cc1)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1 2883026 FRPSJYDZEPUZFG-UHFFFAOYSA-N 436.920 6.069 0 50 IKAA Cc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)ccc2C)cc1C 2982839 LMMFSYVEFBYSBN-UHFFFAOYSA-N 431.586 6.015 0 50 IKAA O=C(Nc1ccc(Cl)cc1)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccco1 8399859 IPYFYEIFNNJKAL-ATVHPVEESA-N 445.700 5.105 0 50 IKAA O=C(NCC1(c2ccccc2)CCCC1)[C@H]1CC12CCN(Cc1ccc(F)c(F)c1)CC2 11909289 WBYNGHZRHXTMBN-JOCHJYFZSA-N 438.562 5.195 0 50 IKAA O=C(c1nc2ccc(Cl)cn2c1CNCCCc1ccccc1)N1CCCCCCC1 11936433 ACAGDZXOIGXAID-UHFFFAOYSA-N 439.003 5.116 0 50 IKAA CCCOc1ccc(Oc2c(F)c(F)c(/C=C/CN3CCOCC3)c(F)c2F)cc1 16487903 QTFHZMOQTBLZJF-ONEGZZNKSA-N 425.422 5.170 0 50 IKAA COC(=O)c1sc2cc(NC(=S)N3CCCc4cc(C)ccc43)ccc2c1Cl 17097314 RMDHAJMPLFCBQA-UHFFFAOYSA-N 430.982 5.799 0 50 IKAA CCOc1ccc(C(=O)Nc2cccc(-c3nc4ccccc4o3)c2)cc1Br 22077390 QXHKFDSCQKQHBY-UHFFFAOYSA-N 437.293 5.908 0 50 IKAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CCC[C@@H](CCF)C3)c12 1875318216 PPEHDGDSUTYBAA-AWEZNQCLSA-N 435.421 5.429 0 50 IKAA O=C(N=c1nc(-c2cccc(C(F)(F)F)c2)[nH]s1)c1csc(-c2ccccc2)n1 1875328860 OZJVIRUKZAAXTK-UHFFFAOYSA-N 432.452 5.022 0 50 IKAA N[C@H](C(=O)Nc1ccc(Sc2ccccn2)c(Cl)c1)c1cccc(C(F)(F)F)c1 2325824583 HWIFFLKSXVWLCS-SFHVURJKSA-N 437.874 5.544 0 50 IKAA Cc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(N)=O)CC[C@@H](C)C4)c3ccccc3n2)o1 652480 QRDDBWUURCHYTM-CYBMUJFWSA-N 445.544 5.341 0 50 IKAA O=C(CSc1ccc(Cl)cc1)Nc1cc2nn(-c3ccccc3)nc2cc1Cl 1128688 KRDGJRDEXHKSFX-UHFFFAOYSA-N 429.332 5.458 0 50 IKAA O=C(Nc1ccc(Cl)cc1Cl)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12 1204137 XEYDBMUSGKZFBB-UHFFFAOYSA-N 441.196 5.567 0 50 IKAA COc1ccc([C@@H](C)NCC[C@H](c2ccc(OC(C)C)cc2)c2ccccc2OC)cc1 1820228 HJQQHUQIDZOELS-QFQXNSOFSA-N 433.592 6.364 0 50 IKAA biogenic COc1ccc(C(=O)N[C@H](Nc2cccc(C(F)(F)F)c2)C(Cl)(Cl)Cl)cc1 2667009 GSLCJVJPKZVGLQ-HNNXBMFYSA-N 441.664 5.252 0 50 IKAA CCCCOc1c(Cl)cc(/C=C2\N=C(c3cccc4ccccc34)OC2=O)cc1OC 2753021 ZTHXKOLPIMZBEF-STZFKDTASA-N 435.907 6.025 0 50 IKAA CSc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccc(F)cc2)cc1 2862448 OPBQZUDUPGZNRK-QHCPKHFHSA-N 445.515 5.708 0 50 IKAA COc1ccc(-c2noc(CSc3nnc(-c4cccs4)n3-c3ccccc3)n2)cc1 2876898 XCXOHYUQWWDGFC-UHFFFAOYSA-N 447.545 5.347 0 50 IKAA Cc1nc2c(Cl)cc(Cl)cc2c(=O)n1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1 2944905 ZZGMLWPBMVXNMT-UHFFFAOYSA-N 441.158 6.039 0 50 IKAA COc1ccccc1-c1cc(C(=O)Nc2c(C)nn(Cc3ccc(Cl)cc3)c2C)no1 8592872 IATUORWXMGRYBI-UHFFFAOYSA-N 436.899 5.118 0 50 IKAA CCOc1cc(CN2CCC(C(=O)Nc3cccc(-c4cccc(F)c4)c3)CC2)ccc1O 12471596 AIZZAZAUVFBYCQ-UHFFFAOYSA-N 448.538 5.448 0 50 IKAA Cc1c(C(=O)N(C)[C@@H](C)c2nccs2)sc2ncnc(NCCC3=CCCCC3)c12 15002560 AQMMZZNRYNZVNM-HNNXBMFYSA-N 441.626 5.592 0 50 IKAA COC(=O)c1ccc(CN2CCC(c3[nH]ncc3-c3cccc(C(F)(F)F)c3)CC2)cc1 19952833 PNRWDBGFGPDRFL-UHFFFAOYSA-N 443.469 5.262 0 50 IKAA COc1ccc(C[C@@H](C)N2CCOc3c(O)cc(-c4nc5ccccc5s4)cc3C2)cc1 20109885 WRNMUWJTFINAIG-QGZVFWFLSA-N 446.572 5.503 0 50 IKAA COc1ccc(-c2cc(C(F)F)c3c(C(C)C)nn(-c4ccc(F)cc4)c3n2)cc1OC 20602951 UNQSNHNTZSLXBF-UHFFFAOYSA-N 441.453 6.305 0 50 IKAA Cc1ccc(OCc2n(CC(=O)O[C@@H]3C[C@@H](C)CC[C@H]3C(C)C)c3ccccc3[n+]2C)cc1 103167814 YYKZMLDULITNEO-RZPFDVGOSA-N 449.615 5.357 0 50 IKAA COc1cccc([C@H]2CC(c3cccc(Br)c3)=NN2C(=O)Cc2ccccc2)c1 225635006 XEGQKZLNGIWYCR-HSZRJFAPSA-N 449.348 5.378 0 50 IKAA Cn1ccnc1Sc1ncc(C(=O)N2[C@H]3C=C(c4ccccc4)C[C@H]2CC3)cc1Cl 225717238 NOJBRLFXFPNDLV-RTBURBONSA-N 436.968 5.080 0 50 IKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H](CC=C3[C@H]4CC[C@@H]([C@H](C)CC[C@H](C)C(C)C)[C@]4(C)CC[C@H]32)C1 257349588 PDHBBLKLYCTOIR-UIXSEBQQSA-N 442.728 8.206 0 50 IKAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@@]12C 257356107 FVYCOKNQUSFTBH-JAGBHXADSA-N 448.644 5.137 0 50 IKAA Cc1ccc(-c2noc(-c3ccccc3NC(=O)[C@@H]3[C@H](C=C(Cl)Cl)C3(C)C)n2)s1 1775975051 CDUWZMPZVCZIAB-GUYCJALGSA-N 448.375 6.303 0 50 IKAA Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2cc(Cl)cc(Cl)c2)ccc1C 1073088 PIPBQPMPPGFIQO-UHFFFAOYSA-N 449.359 5.663 0 50 IKAA Cn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1ccc(Cl)c(Cl)c1 1115340 JRRGSOBWUPTQPG-UHFFFAOYSA-N 427.744 5.173 0 50 IKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Cl)c2ccc(Cl)cc2)cc1 1186047 GSQPIFLPWINQFN-UHFFFAOYSA-N 449.359 5.136 0 50 IKAA CCOC(=O)c1c(NC(=O)Nc2ccc(Cl)cc2)sc(C)c1-c1ccc(OC)cc1 2090439 WFPTWIVROCGSMJ-UHFFFAOYSA-N 444.940 6.206 0 50 IKAA CCOc1ccccc1NC(=O)c1c(NC(=O)CC)sc2c1CC[C@@H](C(C)(C)C)C2 2182405 HAAXJACBYLVXRA-OAHLLOKOSA-N 428.598 5.899 0 50 IKAA Cc1cc(NC(=O)CCCc2c[nH]c3ccccc23)nn1Cc1ccc(Cl)cc1Cl 2729245 VBIUOOAEUIITLJ-UHFFFAOYSA-N 441.362 5.989 0 50 IKAA Cc1cc(C(=O)Nc2ccccc2C(=O)O)ccc1NC(=O)COc1ccc(C(C)C)cc1 2836250 SFEBOZHGPXAERU-UHFFFAOYSA-N 446.503 5.086 0 50 IKAA CCOC(=O)c1c(NC(=S)NC(=O)c2ccccc2)sc(CC)c1-c1cccs1 2867341 KBNOQORZFDXCPN-UHFFFAOYSA-N 444.603 5.343 0 50 IKAA COc1cc(OC)cc(C(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)c1 2883286 BPJDGDGXHYVJML-UHFFFAOYSA-N 432.520 5.506 0 50 IKAA Cc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)cc1 2978564 YMTQWXIXQVPXGZ-UHFFFAOYSA-N 445.588 5.672 0 50 IKAA COc1c(Cl)cc(C(=O)Nc2cccc(-c3nc4cc(Cl)ccc4o3)c2)cc1Cl 2981937 CQKXTYGOQQIZDY-UHFFFAOYSA-N 447.705 6.716 0 50 IKAA CCSc1nnc(NC(=O)c2cc(-c3cccnc3)nc3ccc(Cl)cc23)s1 6390032 TZFXMCDMEQBQIJ-UHFFFAOYSA-N 427.942 5.166 0 50 IKAA CCn1c(CN2CCCCC2)nc2cc(NC(=O)COc3ccc(C(C)(C)C)cc3)ccc21 8606709 DGLPBXUTFSJKRO-UHFFFAOYSA-N 448.611 5.357 0 50 IKAA O=C1N(Cc2ccccc2)c2ccccc2[C@@]12Nc1ccccc1-c1nc3ccccc3n12 12550496 SKRUFZJIRGTBAG-NDEPHWFRSA-N 428.495 5.377 0 50 IKAA O=C(c1cnn2cccnc12)N(Cc1cccc(OCc2ccc(F)cc2)c1)C1CCCC1 14989294 ZXJGBVHRMLRFKA-UHFFFAOYSA-N 444.510 5.032 0 50 IKAA O[C@H](Cn1cnc(-c2ccccc2)c1-c1ccccc1)Cn1c2c(c3ccccc31)CCCC2 15686284 FICWYDDDYLTDOG-XMMPIXPASA-N 447.582 6.112 0 50 IKAA CC(=O)Nc1ccc(Nc2nc(-c3ccccc3)c3cc(Br)ccc3n2)cc1 18154445 CMRDRASZUBQEPF-UHFFFAOYSA-N 433.309 5.761 0 50 IKAA O=C(NC[C@H](C(=O)O)c1cccc2ccccc12)OCC1c2ccccc2-c2ccccc21 44831599 WSILPRNTHLWMJU-VWLOTQADSA-N 437.495 5.547 0 50 IKAA O=c1c(CN(Cc2cccnc2)C[C@@H]2CCCN(C3CCCCC3)C2)coc2ccccc12 55168499 LAYUEJBQEJZPRJ-QHCPKHFHSA-N 445.607 5.235 0 50 IKAA Cc1ccccc1-c1cc(-c2ccccc2C)c(-c2ccccc2C)cc1-c1ccccc1C 71782696 MWSSIBUFNPEGMP-UHFFFAOYSA-N 438.614 9.588 0 50 IKAA COc1cccc2cc([C@H]3CC(c4ccc(C)cc4)=NN3C(=O)c3ccco3)c(Cl)nc12 170612588 UKOOMRNPWHNIMW-HXUWFJFHSA-N 445.906 5.790 0 50 IKAA COc1ccc(C2=NN3[C@H](c4ccc(C(C)C)cc4)Oc4c(OC)cccc4[C@H]3C2)cc1 239432728 WFMOGQHPUBZYPQ-SQHAQQRYSA-N 428.532 6.070 0 50 IKAA CCn1nc(C)c(/C=C2\C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)[C@@H]2O)c1C 253508312 DGHNSOORNPGMCA-OWDAVTEDSA-N 426.645 5.278 0 50 IKAA CCOc1ccc(-c2nc(C(=O)N3CCC(Oc4ccc(Cl)cc4)CC3)cs2)cc1 2325822898 VLGTYTYMKFNAOJ-UHFFFAOYSA-N 442.968 5.546 0 50 IKAA Cc1cc(NC(=O)Nc2cccc(Cl)c2)n(-c2ccc(OC(F)(F)Cl)cc2)n1 719001 JASOYEXSVLDWGE-UHFFFAOYSA-N 427.238 5.646 0 50 IKAA COc1cc(C(=O)Nc2cc(-c3nc4ccccc4s3)ccc2C)cc(OC)c1OC 844061 CZFSAGNHKCNKLA-UHFFFAOYSA-N 434.517 5.550 0 50 IKAA Nc1nc2n(n1)[C@@H](c1cccc(Br)c1)C[C@@H](c1ccc(Cl)c(Cl)c1)N2 1119519 HPKPJPBDJXMRKN-LSDHHAIUSA-N 439.144 5.076 0 50 IKAA Cc1ccc(S(=O)(=O)Cc2cccc(C(=O)OCc3cccc4ccccc34)c2)cc1 1124108 CJGPDSJSOCFPNX-UHFFFAOYSA-N 430.525 5.479 0 50 IKAA CCc1cccc(C)c1NC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1 1145101 XCTUCDZIVUNEHH-UHFFFAOYSA-N 436.577 5.008 0 50 IKAA CCOc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(Cl)c2)cc1Br 1172427 WERUMRBCPSKEMN-UHFFFAOYSA-N 448.169 5.281 0 50 IKAA CCc1cccc(C)c1NC(=O)/C=C/c1ccc(OCc2ccc(Cl)cc2)c(OC)c1 1768563 UPYBQFCZHDAEAJ-RVDMUPIBSA-N 435.951 6.450 0 50 IKAA CCCCc1ccc(NC(=O)COc2ccc(C(=O)Nc3ccc(C)cc3C)cc2)cc1 1911470 UUSLUGNSEPZYFD-UHFFFAOYSA-N 430.548 5.916 0 50 IKAA O=c1c2ccccc2nc(SCc2c(F)cccc2Cl)n1-c1ccc(Cl)cc1 2260306 XGJNRIQEFNJMEB-UHFFFAOYSA-N 431.319 6.124 0 50 IKAA CCCC(=O)Nc1ccc(Cl)c(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)c1 2849804 SQLYNAXQZKIDTO-NSHDSACASA-N 429.731 5.791 0 50 IKAA Cc1cc(C)c2oc(-c3cccc(NC(=S)NC(=O)c4ccc(C)c(C)c4)c3C)nc2c1 2981837 DSTVQOIPGYHQLJ-UHFFFAOYSA-N 443.572 6.164 0 50 IKAA CCOc1ccc(NC(=O)[C@H](NC(=O)c2ccccc2)C23CC4CC(CC(C4)C2)C3)cc1 4428157 VEMJGRFWVFUERV-IWJYVYHMSA-N 432.564 5.039 0 50 IKAA CC(=O)c1cccc(NC(=O)CCCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c1 6074235 HPUMYSGFRNJSJU-UHFFFAOYSA-N 449.454 5.469 0 50 IKAA Cc1ccc(C(=O)N(Cc2cccc(OCCc3cccs3)c2)C[C@@H]2CCCO2)cc1 12150309 LXYHWANCECLHIM-DEOSSOPVSA-N 435.589 5.499 0 50 IKAA COc1ccc(Cl)cc1NC(=O)CC[C@H]1CCCN(C(=O)c2ccccc2SC)C1 12718685 YMSPRFKEWYCGDV-MRXNPFEDSA-N 447.000 5.342 0 50 IKAA COCCN(Cc1ccccn1)[C@@H](Cc1ccccc1)C1CCN(Cc2cccs2)CC1 14988101 QMHZCSVGSXOIEK-MHZLTWQESA-N 449.664 5.115 0 50 IKAA Cc1cnc(SCc2cccnc2)nc1[C@H]1CCCN(C(=O)/C(F)=C/c2ccccc2)C1 14996127 LRMPMLRWLVXGFM-OKIKLVOASA-N 448.567 5.189 0 50 IKAA Cc1cc(Cl)cc(Cl)c1OCC(=O)Nc1ccc2oc(-c3ccncc3)nc2c1 15799375 WGEMDVVPNFDTRJ-UHFFFAOYSA-N 428.275 5.523 0 50 IKAA O=C(Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1)c1cccc2ccccc12 16361467 WRTUDUMGNASCKG-UHFFFAOYSA-N 439.534 5.553 0 50 IKAA Cc1ccccc1[C@@H]1[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]2ON1c1ccccc1 137932978 IRKTWDNRKMSRGK-JIMJEQGWSA-N 434.495 5.199 0 50 IKAA COc1ccccc1-c1nn(-c2ccccc2)cc1[C@H]1CC(c2ccsc2)=NN1C(C)=O 225515854 KHXYLUHXSXDTIT-HSZRJFAPSA-N 442.544 5.307 0 50 IKAA C[C@]12Cc3cnc4c5c(F)cccc5nn4c3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1CC[C@@]2(C)O 334161534 DAWPFPOCBDCGER-VYWGRXSHSA-N 447.598 5.730 0 50 IKAA C[C@@]1(Cc2ccccc2C(F)(F)F)CCCN1C(=O)Nc1ccc(Br)cc1 1875306163 WCHKALJOKUUIMJ-IBGZPJMESA-N 441.291 6.097 0 50 IKAA CC1(C)CCC[C@@H](c2nc(-c3ccc4nc[nH]c4c3)nn2-c2ccc3nccnc3c2)CC1 1875348179 ZRTJYDFTWYPFQP-QGZVFWFLSA-N 437.551 5.828 0 50 IKAA CCC(=O)Nc1ccc2nc(S[C@@H](C)C(=O)Nc3c(C)cc(C)cc3C)sc2c1 1139205 LZIJLAUPWZDQGY-HNNXBMFYSA-N 427.595 5.689 0 50 IKAA O=C(CSCc1ccc(Cl)cc1Cl)Nc1ccc(NC(=O)c2ccco2)cc1 1161148 CHJGRIIOVLCENO-UHFFFAOYSA-N 435.332 5.711 0 50 IKAA COc1ccccc1-n1c(SCC(=O)c2ccc(Cl)cc2)nc2ccccc2c1=O 1217792 CALYRQXUBJTAOB-UHFFFAOYSA-N 436.920 5.023 0 50 IKAA COc1nnc(-c2ccc(N3CCCCC3)c(NC(=O)C3CCCCC3)c2)c2ccccc12 2422972 UYFBQUWZYFKITO-UHFFFAOYSA-N 444.579 5.815 0 50 IKAA CCCCc1ccc(NC(=O)CSc2ccccc2NC(=S)Nc2ccccc2)cc1 2544963 VTHKWBDVWOANNP-UHFFFAOYSA-N 449.645 6.569 0 50 IKAA COc1ccc(C(=O)N[C@@H](Nc2cccc(C(F)(F)F)c2)C(Cl)(Cl)Cl)cc1 2667010 GSLCJVJPKZVGLQ-OAHLLOKOSA-N 441.664 5.252 0 50 IKAA CCc1ccc2oc(-c3ccc(C)c(NC(=O)c4sc5ccccc5c4Cl)c3)nc2c1 9762439 PECSTMAPJKEEGG-UHFFFAOYSA-N 446.959 7.486 0 50 IKAA COc1cccc(-c2ccccc2NC(=O)C2CCN(Cc3cc(C)c(O)c(C)c3)CC2)c1 12469626 NXAOJUNBYQDJNS-UHFFFAOYSA-N 444.575 5.535 0 50 IKAA O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1cccc(-c2nc3ccccc3[nH]2)c1 13615164 LYBRIKXIELBQAN-UHFFFAOYSA-N 433.467 5.847 0 50 IKAA c1cncc(CN(Cc2ccc3nsnc3c2)C[C@H]2CCCN(C3CCCCC3)C2)c1 55244267 NBQHOPFGTVKGHR-JOCHJYFZSA-N 435.641 5.133 0 50 IKAA CC(=O)O[C@@H]1CCC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H]([C@H](C)CCCC(C)C)CC[C@@H]4[C@@H]3CC[C@@H]12 257349625 PKUJASLHJROUFW-BQTCUZJWSA-N 430.717 8.039 0 50 IKAA Cc1ccc([C@@H]2Cn3nc(-c4nc(-c5cccc(C(F)(F)F)c5)no4)cc3CO2)cc1 263618597 UOEAGVILGIWMHU-IBGZPJMESA-N 426.398 5.199 0 50 IKAA C[C@H](c1c(F)cccc1F)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 309858054 GFGJSFASOCBFTB-QKFKETGDSA-N 437.442 5.060 0 50 IKAA Cc1c(-c2ccc(C=O)cc2)c(C)c(-c2ccc(C=O)cc2)c(C)c1-c1ccc(C=O)cc1 1848350078 ZDRONJWMVMLRQN-UHFFFAOYSA-N 432.519 7.050 0 50 IKAA Cc1cc2nn(-c3ccccc3)nc2cc1NC(=S)NC(=O)c1cccc2ccccc12 1176290 PHYUPEFPNZBQBT-UHFFFAOYSA-N 437.528 5.009 0 50 IKAA O=C(Nc1ccc(NC(=S)NC(=O)c2cccc3ccccc23)cc1)c1cccs1 1178201 KPWLCRYSIQKHOG-UHFFFAOYSA-N 431.542 5.280 0 50 IKAA CC(=O)c1c(C)oc2c(Br)cc(NS(=O)(=O)c3ccc(Cl)cc3)cc12 1209684 GYTGJQUYEFYIOF-UHFFFAOYSA-N 442.718 5.161 0 50 IKAA COc1ccccc1-n1sc2c(c1=S)-c1cc(C)c(C)c3c1N(C(=O)C3=O)C2(C)C 2419865 DERUPLVMNJAENX-UHFFFAOYSA-N 436.558 5.339 0 50 IKAA COc1ccccc1OCCOc1cccc(/C=C2/N=C(c3ccc(Cl)cc3)OC2=O)c1 2821897 DGQPFJSSEXGUHQ-LTGZKZEYSA-N 449.890 5.151 0 50 IKAA COc1ccc(C(=O)C[C@H](Nc2ccc(Br)cc2)c2ccc(F)cc2)cc1 2870247 SXOSVRVHXGQOIJ-NRFANRHFSA-N 428.301 6.023 0 50 IKAA Clc1ccc(-c2csc3ncnc(Oc4ccc(Cc5ccccc5)cc4)c23)cc1 8433009 RIASHPMBTMVGDO-UHFFFAOYSA-N 428.944 7.395 0 50 IKAA C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1C/C(=C\c1ccc(OC(F)F)cc1)C2=O 11667015 UILXPFRZQGQVFT-WRDUCZFOSA-N 442.546 6.174 0 50 IKAA biogenic O=C(NCc1scnc1-c1ccccc1)c1ccc2oc(Cc3ccccc3)nc2c1 11704985 UZEIILCDDSHHAT-UHFFFAOYSA-N 425.513 5.472 0 50 IKAA Cc1sc2nc(SCc3ccc(Cl)cc3)n(Cc3cccnc3)c(=O)c2c1C 17095674 OLRJWVDRAIARDL-UHFFFAOYSA-N 427.982 5.464 0 50 IKAA Clc1ccccc1C1=NN2[C@H](c3ccc(Br)cc3)Oc3ccccc3[C@H]2C1 36372821 MHFZLGDXRSGUDL-IRLDBZIGSA-N 439.740 6.345 0 50 IKAA C[C@@H]1CCO[P@@](=O)([C@H](Nc2cc(Cl)cc(Cl)c2)c2ccc([N+](=O)[O-])cc2)O1 39834322 IFJQYVPQVLORQY-XQBGUHMJSA-N 431.212 6.031 0 50 IKAA CCOC(=O)C1(Cc2ccccc2)CCN(Cc2ccc([C@@H]3CCCCO3)s2)CC1 55358745 PTTRHXDIGJDHOP-QFIPXVFZSA-N 427.610 5.378 0 50 IKAA Cc1cc(N2CCCCC2)nc(Nc2ccc(NC(=O)Nc3ccccc3Cl)cc2)n1 72437200 DCCXBDUTKBMEHF-UHFFFAOYSA-N 436.947 5.816 0 50 IKAA Cc1ccccc1[C@@H]1CC(c2cccc(N(C)C)c2)=NN1C(=S)NCc1ccccc1 241707064 QMIALGYQZVIOMQ-VWLOTQADSA-N 428.605 5.287 0 50 IKAA O=C(Nc1ccc(F)c(F)c1F)[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)c1cccc(Cl)c1 247802075 GLLIFOOPPYVDSS-PJSAGSTRSA-N 436.861 5.169 0 50 IKAA CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(OCC)c(OC)c2)cc1 248126481 GOSABOAACAQEBL-HOFKKMOUSA-N 444.531 5.735 0 50 IKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@@H]([C@H](C)CC[C@@H](C)C(C)C)CC[C@H]32)C1 253609244 JOBAYBRAHVTSSW-UHEQKBPQSA-N 442.728 8.206 0 50 IKAA O=C(NC[C@H]1CCC[C@@H](C(F)(F)F)C1)N1CCC(c2nc3ccccc3s2)CC1 439622749 FRUMEVWDKJSBTQ-GOEBONIOSA-N 425.520 5.554 0 50 IKAA Clc1ccc(-c2csc3ncnc(NC4CCN(Cc5cscn5)CC4)c23)cc1 2325709124 BIFYCMRDBZOVIG-UHFFFAOYSA-N 442.013 5.545 0 50 IKAA CN1CCCc2cc(Cc3nc(-c4ncoc4-c4cccc(C(F)(F)F)c4)no3)ccc21 2325843065 SBUWZBAJZNDICY-UHFFFAOYSA-N 440.425 5.384 0 50 IKAA COc1cc(C(=O)Nc2cccc(-c3nc4cc(C)cc(C)c4o3)c2C)cc(OC)c1OC 779055 JIDZJNMGIPLXKH-UHFFFAOYSA-N 446.503 5.698 0 50 IKAA CCOc1ccc(-c2cnc(SCc3ccc(OC)c(Br)c3)nc2N)cc1 1059686 FGJOSOVZZRAOLB-UHFFFAOYSA-N 446.370 5.188 0 50 IKAA Cc1cc(NC(=O)CSc2ccc(Cl)cc2)c(C)cc1I 1117890 UATNOOTWZYBOQM-UHFFFAOYSA-N 431.726 5.292 0 50 IKAA Cc1c(OCC(=O)c2ccc(Br)cc2)ccc2c3c(c(=O)oc12)CCCC3 1152049 LHIDCGVSDLKXRK-UHFFFAOYSA-N 427.294 5.004 0 50 IKAA O=C(COc1cccc(N2C(=O)c3ccccc3C2=O)c1)c1ccc(-c2ccccc2)cc1 1154616 MKWMXICFTYQMOM-UHFFFAOYSA-N 433.463 5.416 0 50 IKAA COc1ccc(-n2c(SCc3c(F)cccc3Cl)nc3ccccc3c2=O)cc1 2258731 GSTDYTZCCIBFMV-UHFFFAOYSA-N 426.900 5.479 0 50 IKAA O=C(Nc1c(Cl)cc(Cl)cc1C(=O)N1CCCC1)c1ccc(Cl)cc1Cl 2836426 RUTALJIQYXQKAU-UHFFFAOYSA-N 432.134 5.789 0 50 IKAA CCOc1ccc(NC(=O)[C@H](C)Sc2nnc(Cc3cccc4ccccc34)n2C)cc1 2836684 TZFDDMCWIXUQJZ-KRWDZBQOSA-N 446.576 5.077 0 50 IKAA O=C(Nc1ccc(-c2noc(-c3ccc(F)cc3)n2)cc1)c1ccc(Br)o1 2848088 NWYPEGSFJKCVNP-UHFFFAOYSA-N 428.217 5.151 0 50 IKAA CCSc1nnc2c(n1)O[C@H](c1ccc(OCc3ccccc3)cc1)Nc1ccccc1-2 2906247 DJADXVRYQJFBCC-HSZRJFAPSA-N 442.544 5.733 0 50 IKAA O=C(Nc1ccc(Cl)cc1C(F)(F)F)c1ccc(I)cc1 2959459 LZPUOSFYYOVPAH-UHFFFAOYSA-N 425.575 5.216 0 50 IKAA COc1ccc(C2=NN3[C@@H](C(=O)c4ccc(F)cc4)Oc4ccc(Cl)cc4[C@H]3C2)cc1 6924996 FJBMAEXNZBYBBQ-ZJSXRUAMSA-N 436.870 5.240 0 50 IKAA COc1ccc(CC(=O)Nc2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CCC3)cc1 8445638 LAOQBFALQMENGQ-UHFFFAOYSA-N 440.952 5.332 0 50 IKAA O=C(c1cc(COc2ccc(F)cc2Cl)on1)N1CCCC[C@@H]1CCc1ccccn1 11665217 RROWMKVSCUOMLC-GOSISDBHSA-N 443.906 5.069 0 50 IKAA CC(C)(C)C1CCC(OC(=O)CCCC(=O)Nc2ccc(OC(F)(F)Cl)cc2)CC1 12364958 UVOYMDNSLPZTSE-UHFFFAOYSA-N 445.934 6.111 0 50 IKAA CC(=O)c1cccc(CN2CCC(C(=O)Nc3ccc(Oc4ccccc4F)cc3)CC2)c1 12574021 QEUDXBOERKSNRY-UHFFFAOYSA-N 446.522 5.671 0 50 IKAA S=C(Nc1cccc(Cl)c1Cl)Nc1nn(Cc2ccccc2Cl)cc1Cl 13330782 RZUKZXHRXFVRJK-UHFFFAOYSA-N 446.190 6.354 0 50 IKAA O=C(COc1ccc(C2CCCCC2)cc1)Nc1ccccc1I 16450324 ULIJQSYCUGUCGU-UHFFFAOYSA-N 435.305 5.356 0 50 IKAA Clc1ccc(-c2csc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)n2)cc1 19842871 HATPRLJMKJELOC-UHFFFAOYSA-N 446.019 6.375 0 50 IKAA O=C(CN1CCC[C@H]1c1nc2ccccc2s1)N[C@H](c1ccccc1)c1cccs1 229703780 ILGXDOPEQXLNCF-WMZHIEFXSA-N 433.602 5.401 0 50 IKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@@]2(C)[C@H](C(=O)OC4CCCCC4)CC[C@H]32)C1 253612441 PSZQIJKWYLUAAC-BHCFXTQQSA-N 442.640 6.373 0 50 IKAA CCCCCOc1ccccc1NC(=O)O[C@H]1[C@H]2CC[C@@H]([C@H]1CN(CC)CC)C(C)(C)C2 254444030 FFYFIZPYPAOCAI-MTQWNXOMSA-N 444.660 6.587 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C=C[C@@H]3[C@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@]4(C)CC[C@H]32)C1 257349561 OYEYIKXHJYRVQH-HMJWTGHZSA-N 428.701 7.815 0 50 IKAA COc1ccc(Oc2cc(CNC(=O)[C@@H]3C[C@H]3c3c(F)cccc3Cl)ccn2)cc1 303927866 ZPKMJLJVYWRZQN-QZTJIDSGSA-N 426.875 5.095 0 50 IKAA Cc1oc(-c2ccccc2)nc1CCNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 1875252217 IBVRUUQJYSAEFV-UHFFFAOYSA-N 442.359 5.660 0 50 IKAA CC(C)c1ccccc1S(=O)(=O)NC(=O)[C@H](C)c1ccc(-c2ccccc2Cl)cc1 1875343589 OBVYBCUUKHZOFG-QGZVFWFLSA-N 441.980 5.739 0 50 IKAA O[C@H](CN(Cc1ccc(-c2ccccc2C(F)(F)F)o1)C1CC1)c1cccc(Cl)n1 2325870063 IAXLLNYBJUIFFB-LJQANCHMSA-N 436.861 5.712 0 50 IKAA O=C(c1cc(-c2ccccc2)nc2ccccc12)N1CCN(c2cccc(Cl)c2)CC1 694457 SNTPCEOHXDXZMV-UHFFFAOYSA-N 427.935 5.518 0 50 IKAA C[C@H]1CCC[C@@H](C)N1C(=O)c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@H]2C(F)(F)F 865905 CGGJPQBOGMMGRQ-OPDFLTKYSA-N 446.926 5.661 0 50 IKAA O=C(Nc1nnc(SCc2cccc(Br)c2)s1)c1ccccc1Cl 1143282 PHHSIIYCMHBWRU-UHFFFAOYSA-N 440.775 5.499 0 50 IKAA CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3Br)C(=O)[C@@H]12 1225940 FJFADLXKPKKGLD-YCIYHOANSA-N 444.328 5.020 0 50 IKAA biogenic COc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)Cc1ccccc1 1262669 DIIYESSGHCJXJO-UHFFFAOYSA-N 433.558 5.028 0 50 IKAA CCOC(=O)c1c(NC(=O)Cc2ccc(OCC)c(OCC)c2)sc2c1CCCCC2 2192740 SGVGPPQRZWNVST-UHFFFAOYSA-N 445.581 5.172 0 50 IKAA Cc1ccc(NC(=O)c2cc(Cl)ccc2NC(=O)c2ccc(Cl)cc2Cl)c(C)c1 2835560 CJFJIOAAYDHXCM-UHFFFAOYSA-N 447.749 6.768 0 50 IKAA Cc1ccc(OCCSc2nnc3n(CCOc4ccccc4)c4ccccc4n23)cc1 2846237 ZXEMVCIRGDHFOS-UHFFFAOYSA-N 444.560 5.243 0 50 IKAA CC(C)OC(=O)c1c(-c2ccc(Cl)cc2Cl)csc1NC(=O)CCC(=O)O 8444736 SWMPXKSVRLQCOW-UHFFFAOYSA-N 430.309 5.090 0 50 IKAA CCOC(=O)c1c(NC(=O)C2CCCCC2)sc(C(=O)Nc2ccccc2F)c1C 8843248 LOBFPOUYPVQJDC-UHFFFAOYSA-N 432.517 5.143 0 50 IKAA O=C(c1ccc(Cl)cc1OC1CCN(Cc2ccc(F)c(F)c2)CC1)N1CCCCC1 12049700 XKQFSDAYDSCZNQ-UHFFFAOYSA-N 448.941 5.288 0 50 IKAA Cc1ccc2nc(-c3ccncc3)cc(C(=O)Nc3ccc(Cc4ccncc4)cc3)c2c1 17096979 BCYICWAYOHFPER-UHFFFAOYSA-N 430.511 5.843 0 50 IKAA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(Cl)cc2)C(=O)N1c1cccc(Cl)c1 138604139 LIVXGYDERIEEOG-PCCBWWKXSA-N 439.298 5.045 0 50 IKAA Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)cn([C@@H](C)c3ccccn3)c2c1 221394244 AMSUHYUVOVCWTP-INIZCTEOSA-N 438.487 5.678 0 50 IKAA in-vitro CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@]2(C)[C@@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1 257349609 PHLIUSDPFOUISN-HMJWTGHZSA-N 430.717 8.039 0 50 IKAA Cc1cc(C(=O)Nc2ccc(CC(=O)Nc3ccccc3F)cc2)c2c(c1)[C@H](C)CCN2 2325842189 QSDSVLLLFCIELD-QGZVFWFLSA-N 431.511 5.487 0 50 IKAA COc1ccc2c(Cl)c(-c3nnc(SCC(=O)c4ccc(F)cc4)n3C)sc2c1 936553 FVGYLYLJVAQYKD-UHFFFAOYSA-N 447.944 5.473 0 50 IKAA CCc1ccc(-c2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c3ccccc3n2)cc1 997055 ARHDUYCRURUJQG-UHFFFAOYSA-N 439.534 5.566 0 50 IKAA Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NC(=S)Nc1ccc(F)c(Cl)c1 1150237 YWYXTGBOIGIIKS-UHFFFAOYSA-N 442.274 5.362 0 50 IKAA CC(C)c1cccc(C(C)C)c1NC(=O)c1ccc(OCC(=O)OCc2ccccc2)cc1 1916115 WNDZNEBAFQEECI-UHFFFAOYSA-N 445.559 6.308 0 50 IKAA O=C(COc1ccc2ccccc2c1Br)Nc1ccc(Nc2ccccc2)cc1 2132247 NVNIYXQWGIRXEI-UHFFFAOYSA-N 447.332 6.363 0 50 IKAA COc1ccccc1OCc1cccc(-c2nc3c4c5c(sc4ncn3n2)CCC5)c1 2786175 IGBNWYJZNWACBR-UHFFFAOYSA-N 428.517 5.082 0 50 IKAA CCc1nn(-c2ccccc2)c2nc(-c3ccc(Cl)cc3)c3cc(OC)c(OC)cc3c12 2878727 LCLLFDFEJXZCJQ-UHFFFAOYSA-N 443.934 6.474 0 50 IKAA Cc1ccc(N2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)[C@H](c4ccccc4)N3C2=S)c(C)c1 9033797 NEPOQNDEHSXVGG-ZCYQVOJMSA-N 437.568 5.433 0 50 IKAA biogenic COc1ccc(NC(=O)N2CCC[C@@H](C(=O)c3ccc(-c4ccccc4)cc3)C2)cc1OC 11956522 NIPXGIHWINQGIU-JOCHJYFZSA-N 444.531 5.498 0 50 IKAA COc1ccccc1NC(=O)[C@@H]1CC12CCN(Cc1cnc(-c3ccccc3)s1)CC2 12124947 WDLWSGGDXWFATL-FQEVSTJZSA-N 433.577 5.060 0 50 IKAA COc1ccccc1NC(=O)[C@H]1CC12CCN(Cc1cnc(-c3ccccc3)s1)CC2 12124958 WDLWSGGDXWFATL-HXUWFJFHSA-N 433.577 5.060 0 50 IKAA O=C(Nc1ccnn1C1CCN(Cc2ccc(C(F)(F)F)cc2)CC1)c1cccc(F)c1 12453362 UVGXPAJUPHTJPF-UHFFFAOYSA-N 446.448 5.130 0 50 IKAA CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2cc(OC)ccc2OC)cc1 248380942 RPTPQDRMGKSWJG-OZXSUGGESA-N 430.504 5.345 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](C1)C[C@@H](O)[C@@H]1[C@H]2CC[C@@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]12 257356765 KDJPNDQOTCHXMI-CIAGFWOUSA-N 446.716 7.010 0 50 IKAA FC(F)(F)c1nc(N2CC[C@@H]3CN(Cc4ccc(Cl)s4)C[C@@H]32)c2ccccc2n1 1775988494 JSYGDWCVXAYZSJ-WBMJQRKESA-N 438.906 5.074 0 50 IKAA Cc1ccc(-c2cc(C(=O)NCc3ccc(Oc4ccc(Cl)c(C)c4)cc3)no2)cc1C 1857800495 AQDUVHUSIFFVAU-UHFFFAOYSA-N 446.934 6.643 0 50 IKAA O=C(/C=C/c1ccccc1Cl)Nc1sc2c(c1C(=O)NCc1ccco1)CCCC2 1159759 OQICLYMDEVAMLV-VAWYXSNFSA-N 440.952 5.455 0 50 IKAA Cc1ccc(N(CC(=O)Nc2ccc3ccccc3c2)S(=O)(=O)c2ccc(F)cc2)cc1 1173932 ZNUVEJIMSNHJJD-UHFFFAOYSA-N 448.519 5.121 0 50 IKAA COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(Cl)ccc4o3)cc2)cc1 1413882 YBQNXLSNKHQWIG-UHFFFAOYSA-N 437.908 5.284 0 50 IKAA O[C@H](Cn1c(Cc2ccccc2)nc2ccccc21)Cn1c2ccccc2c2ccccc21 2059418 BCGHHUZEGHFWTE-QFIPXVFZSA-N 431.539 5.796 0 50 IKAA CCCCSc1nc2sc3c(c2c(=O)n1CCc1ccccc1)CC(C)(C)OC3 2282795 NXCNIFHWVVFSNM-UHFFFAOYSA-N 428.623 5.444 0 50 IKAA O=C(O)C[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCC1c2ccccc2-c2ccccc21 2386927 SXHPYIHTNVXINO-SFHVURJKSA-N 440.499 5.092 0 50 IKAA in-vitro COc1ccc(OC)c(C(=O)c2ccc(C(=O)N(C3CCCCC3)C3CCCCC3)cc2)c1 2837256 XHBCLRSEXOZHNW-UHFFFAOYSA-N 449.591 6.042 0 50 IKAA CCc1cccc(CC)c1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)cc2)c1 2881269 CIWWAORXWNHJJE-UHFFFAOYSA-N 436.577 5.481 0 50 IKAA Cc1ccc(S(=O)(=O)[C@H](CC(=O)c2ccccc2)c2ccc(Cl)cc2Cl)cc1 12123857 ZJAVFBWHJVZARR-JOCHJYFZSA-N 433.356 6.090 0 50 IKAA CC[C@H](Oc1ccccc1)C(=O)Nc1ccccc1NC(=O)[C@@H](CC)Oc1ccccc1 14025123 PSZOLLPDBYLFHG-PSWAGMNNSA-N 432.520 5.279 0 50 IKAA Cc1ccc(Cl)c(OC(C)(C)C(=O)Nc2sc3c(c2C(N)=O)CCCCCC3)c1 17099350 CAIPHEXUZJDYNW-UHFFFAOYSA-N 434.989 5.264 0 50 IKAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)NCCc1cccc(Cl)c1 19642640 JGHWEGUPMVNSGQ-UHFFFAOYSA-N 445.009 5.774 0 50 IKAA Fc1ccc(-n2ncc3c(C(F)(F)F)cc(-c4ccc(Br)cc4)nc32)cc1 20604736 INIODOBFFSIHKR-UHFFFAOYSA-N 436.206 6.008 0 50 IKAA Cc1ccc(C(=O)[C@]2(C)[C@@H]3c4c(ccc5ccccc45)OC(=O)[C@]32C(=O)c2ccccc2)cc1 229964537 PSNWSURSFLGIJU-JPHFWNGBSA-N 446.502 5.923 0 50 IKAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC(=O)[C@@]12C 253614054 XHQVLSIVZIPGLE-MZEIAKMYSA-N 446.628 5.345 0 50 IKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4[C@@](Cl)(N=O)CCC[C@]4(C)[C@@H]3CC[C@]12C 257349451 OFMIYRIIUFCNER-ZLKYXWSKSA-N 436.124 8.809 0 50 IKAA CC(C)CNC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 334162791 ZLYQIMSFKCNNRR-MSIJBJRPSA-N 447.704 5.166 0 50 IKAA COc1ccc(Oc2ccc(CNC(=O)c3cc(-c4ccc(F)c(F)c4)on3)cc2)cc1 1775975626 DOVIKSRLLMNRKS-UHFFFAOYSA-N 436.414 5.351 0 50 IKAA O=C(Nc1ncc(Cc2ccccc2)s1)N[C@@H](CCc1ccccc1)c1ccccc1 1875336737 LUHLJQUKSFGAAG-DEOSSOPVSA-N 427.573 6.230 0 50 IKAA C[C@H]1c2ccc(Cl)cc2CCN1C(=O)C1(c2cc(Cl)cc(Br)c2)CC1 1875346765 MYCUHSQLKFDPRJ-LBPRGKRZSA-N 439.180 5.933 0 50 IKAA Cc1ccc(-c2csc(NC(=O)N3CCCC[C@H]3c3ncc(-c4ccccc4)[nH]3)n2)cc1 1875391425 HXQYDCYOXZHMTR-QFIPXVFZSA-N 443.576 6.268 0 50 IKAA CC[C@@H](Oc1ccccc1F)C(=O)Nc1nnc(SCc2ccccc2Cl)s1 1079595 XJRJJPMRKMUKAP-OAHLLOKOSA-N 437.949 5.419 0 50 IKAA Cc1c(Cl)cccc1NC(=O)CSc1nnc(-c2ccc(Cl)c(Cl)c2)n1C 1115020 UDIBRMWRXVHMLK-UHFFFAOYSA-N 441.771 5.482 0 50 IKAA CCc1ccccc1NC(=O)CSc1nnc(COc2ccccc2)n1-c1ccccc1 1141135 XSVQBVIUDBNHJD-UHFFFAOYSA-N 444.560 5.140 0 50 IKAA CC12c3ccccc3C(C)(c3ccccc31)[C@H]1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]12 1170771 DMIINQQUSNAUCJ-URFUVCHWSA-N 447.456 5.450 0 50 IKAA C[C@@H]1CCc2c(sc(NC(=O)c3cccnc3)c2C(=O)Nc2cccc(Cl)c2)C1 1186939 HPWQIGUKXISSPP-CYBMUJFWSA-N 425.941 5.426 0 50 IKAA COc1ccc([C@@H](Nc2ccccc2)P(=O)(OCC(C)C)OCC(C)C)c(OC)c1 1830425 OKIAZOMAPKQHLM-QHCPKHFHSA-N 435.501 6.353 0 50 IKAA COc1ccccc1[C@]1(C)CCc2oc3ccc(Br)cc3c2-c2oc(C)cc21 2145233 HIBPBUBEGJPNLM-DEOSSOPVSA-N 437.333 7.025 0 50 IKAA biogenic CCCCc1ccc(NC(=O)CCc2ccc(-c3ccc(Br)cc3)o2)cc1 4542702 MDABGBGCNRLAST-UHFFFAOYSA-N 426.354 6.623 0 50 IKAA CCOc1ccc(C(=O)Nc2ccc(Cl)c(-c3nc4ncccc4o3)c2)cc1Cl 8442795 OMNWSABIUCCXNY-UHFFFAOYSA-N 428.275 5.848 0 50 IKAA CNC(=O)c1sc(N2N=C3/C(=C/c4ccccc4)CCC[C@H]3[C@H]2c2ccccc2)nc1C 8686051 FCHAMQYISDHWJM-DIWNHFBISA-N 442.588 5.612 0 50 IKAA COc1cccc(-c2cccc(NC(=O)C3CCN(Cc4csc(C(C)=O)c4)CC3)c2)c1 12093783 YJMUSLNQFAGDBB-UHFFFAOYSA-N 448.588 5.477 0 50 IKAA O=C(Nc1ccc(Cl)cc1)OCCCCCCOC(=O)Nc1ccc(Cl)cc1 13898333 IWIOHMQXFDIHKR-UHFFFAOYSA-N 425.312 6.351 0 50 IKAA Cc1ccc(Cl)cc1NC(=O)c1cc(NC(=O)c2ccco2)ccc1N1CCCCC1 16425158 CMDBBJZHZBGMJL-UHFFFAOYSA-N 437.927 5.736 0 50 IKAA Cc1nn(CC(=O)Nc2cc(Cl)cc(Cl)c2)c2nc(C3CC3)cc(C(F)(F)F)c12 20602529 LQNOLEZDBDHNBO-UHFFFAOYSA-N 443.256 5.581 0 50 IKAA Fc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2ccc(Cl)cc2)cc1 25583582 YJHUQNHKBJRDNA-RBBKRZOGSA-N 447.724 7.028 0 50 IKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@](Cl)(N=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 254401056 YUFHRWHHAMPWQY-GDNLIODWSA-N 436.124 8.809 0 50 IKAA CC(=O)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 254746228 XRPYRCCVSZYAQT-XLAAAGRJSA-N 428.657 6.893 0 50 IKAA CC(=O)O[C@@H]1C=C2CC[C@@H]3[C@H]4CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@]4(C)CC[C@H]3[C@@]2(C)CC1 257350688 ZHJLBJGONRECQF-XGDMGSTHSA-N 442.728 8.206 0 50 IKAA CN(C)[C@H](CNC(=O)c1cc(-c2ccc3ccccc3c2)on1)c1ccc(C(C)(C)C)cc1 1775976424 RODIHKLXGVIFRM-RUZDIDTESA-N 441.575 5.825 0 50 IKAA COc1ccccc1Nc1ccc(C(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)cc1 2325822582 CNKUKKUHPIPJEE-UHFFFAOYSA-N 436.939 5.776 0 50 IKAA O=S(=O)(Nc1nc([C@@H]2CCC[C@H](C(F)(F)F)C2)cs1)c1ccc(C2CC2)cc1 2325866816 ARFOBOUQFROVHR-CABCVRRESA-N 430.517 5.657 0 50 IKAA O=C(Nc1ccc(OCc2ccccc2)cc1)C1CCN(C(=O)c2ccccc2Cl)CC1 980813 NFGCHDIZVLBEGU-UHFFFAOYSA-N 448.950 5.410 0 50 IKAA COc1ccc(CSc2nnc(-c3ccc(OC)c(OC)c3)n2-c2ccccc2)cc1 1032395 YDWCDJWXNRWYIP-UHFFFAOYSA-N 433.533 5.252 0 50 IKAA CC[C@H](C)c1ccc(OCC(=O)Nc2nc(-c3ccc(OC)c(OC)c3)cs2)cc1 1117830 BAWQIXCQYCILQB-HNNXBMFYSA-N 426.538 5.358 0 50 IKAA COc1cc(C(=O)O[C@H](C(=O)c2ccc(C)c(C)c2)c2ccccc2)cc(OC)c1OC 1120715 MGYCILCESLHKLV-DEOSSOPVSA-N 434.488 5.110 0 50 IKAA CCc1ccccc1NC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1Cl)C2=O 1160612 BDAQRWWMLKAPCK-UHFFFAOYSA-N 439.298 5.609 0 50 IKAA Cc1ccc(N(CC(=O)Nc2ccc(Cl)cc2C)S(=O)(=O)c2ccc(C)cc2)cc1 1170015 KFPUIRYCAYCBAF-UHFFFAOYSA-N 442.968 5.099 0 50 IKAA O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1ccc(NC(=O)c2ccco2)c(Cl)c1 1185191 ZQOVEKFVXSBBNM-XBXARRHUSA-N 435.694 6.144 0 50 IKAA Cc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2cccs2)N2NC=NC2=N3)cc1 2252980 HVIDBYNCYALGIW-FGZHOGPDSA-N 432.936 5.514 0 50 IKAA CCCCCCOC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccc(Br)cc12 2329275 WWHZJOPVUAMHKU-UHFFFAOYSA-N 446.772 7.055 0 50 IKAA CCOc1cccc(-c2cc(C(=O)Nc3cc(C(=O)OC)ccc3C)c3ccccc3n2)c1 2764035 ZJHXIIBQUPVQDJ-UHFFFAOYSA-N 440.499 5.648 0 50 IKAA O=C(Nc1ccccc1C(=O)NC1CCCCC1)c1ccc(CSc2ccccc2)cc1 2812974 QOFVGAYYQHQRNN-UHFFFAOYSA-N 444.600 6.294 0 50 IKAA O=C(CSc1nnc(CSCc2ccccc2)n1-c1ccccc1)c1ccc(F)cc1 2863121 FRVZNVLMXIRPJU-UHFFFAOYSA-N 449.576 5.815 0 50 IKAA COc1ccc2c(c1)nc(SCC(=O)c1ccc(OC)c(OC)c1)n2Cc1ccccc1 2913965 VPYXNHKAMDJHEQ-UHFFFAOYSA-N 448.544 5.085 0 50 IKAA O=C(NC12CC3CC(CC(C3)C1)C2)c1ccccc1C(=O)NC12CC3CC(CC(C3)C1)C2 4891618 NKDWZSJQWBVOBD-UHFFFAOYSA-N 432.608 5.084 0 50 IKAA CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(C)cc2)N=C(Nc2nc3ccccc3o2)N1 8682812 UANBWLBZOCDPAT-HSZRJFAPSA-N 437.503 5.161 0 50 IKAA Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1 8856107 OFACJGVXOBWZSA-UHFFFAOYSA-N 439.987 5.030 0 50 IKAA Cc1ccc(C)c(NC(=O)c2ccc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)c1 9781535 PKANNTXBLCUYAQ-UHFFFAOYSA-N 436.577 5.139 0 50 IKAA Cc1cc(C)cc(NC(=O)[C@@H]2CC23CCN(Cc2nc(-c4ccccc4)cs2)CC3)c1 11872005 YZQBOGDGAFTOED-QFIPXVFZSA-N 431.605 5.668 0 50 IKAA CN(CCC12CC3CC(CC(C3)C1)C2)[C@H]1CCC(=O)N(Cc2ccc(F)cc2F)CC1 12123977 HHZSZFDOTQMXKI-KROKWJMESA-N 430.583 5.384 0 50 IKAA Cc1ccccc1-c1ncc(CN[C@@H]2CC(C)(C)Cc3c2cnn3-c2ccc(F)cc2)cn1 12706133 DXZFRGGMOHZZNN-XMMPIXPASA-N 441.554 5.580 0 50 IKAA O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(Cl)cc3)[C@H]2C(=O)N1c1ccccc1Cl 13778778 GCKILJIWMZTSLR-QHAWAJNXSA-N 439.298 5.045 0 50 IKAA Cc1ccc([C@@H](C)CCN2CCC3(CC2)C[C@@H]3C(=O)NCc2ccccc2C(F)(F)F)o1 14983739 GXHOLLXHYSXJAY-LAUBAEHRSA-N 448.529 5.519 0 50 IKAA O=S(=O)(N[C@@H](CNC(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1 23634588 YVIDMNAOVNPKEF-SANMLTNESA-N 442.584 5.085 0 50 IKAA Cc1nn(-c2ccc(Nc3ccc(NC(=O)CCC4CCCCC4)cc3)nn2)c(C)c1C 72437329 SWTJQMMAVSIWRU-UHFFFAOYSA-N 432.572 5.630 0 50 IKAA COc1ccc(C2=NN3[C@H](c4cccs4)Oc4ccc(Cl)cc4[C@H]3C2)cc1OC 245310106 HTAPSKIIIZCKDT-VGSWGCGISA-N 426.925 5.661 0 50 IKAA COc1ccc([C@@H]2CC(=O)Oc3c2c(C)cc2oc(=O)cc(-c4ccccc4)c32)cc1OC 253394869 AGTFYFKVYOAGKH-IBGZPJMESA-N 442.467 5.227 0 50 IKAA biogenic Cc1ccc([C@@H]2Cn3nc(-c4nc(-c5ccc(C(F)(F)F)cc5)no4)cc3CO2)cc1 263618314 SGDGQCDFVXFCJU-IBGZPJMESA-N 426.398 5.199 0 50 IKAA CCCn1cccc1-c1nc(-c2ccccc2OCCOC)nn1Cc1cccc(C)c1 1875349266 SCPIJYPAQVOEII-UHFFFAOYSA-N 430.552 5.206 0 50 IKAA CC1(C)C[C@@H](NC(=O)CCc2ccccc2)C[C@](C)(CNC(=O)CCc2ccccc2)C1 668762 HMRSMELJZQSKEX-YWEHKCAJSA-N 434.624 5.069 0 50 IKAA O=C(Nc1cccc(-c2nc3ncccc3o2)c1)c1cccc2c(Br)cccc12 996065 HRMWRTDRIXDQCI-UHFFFAOYSA-N 444.288 6.058 0 50 IKAA CCOc1ccccc1NC(=O)c1c(NC(=O)C(F)(F)F)sc2c1CCCCC2 1097828 YDYGGOUDFXWEMT-UHFFFAOYSA-N 426.460 5.169 0 50 IKAA COc1cccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(C)cc(C)c4o3)c2)c1 1171336 JUAKJLJSFKYUQK-UHFFFAOYSA-N 431.517 5.247 0 50 IKAA COc1ccc(/C=C2\SC(=O)N(Cc3ccccc3Cl)C2=O)cc1Br 1183389 LWVTZEBFLTUYRO-SXGWCWSVSA-N 438.730 5.348 0 50 IKAA COc1cc(/C=C/C(=O)Nc2ccccc2C(C)C)ccc1OCc1ccc(Cl)cc1 1768558 ZUURQLRCRKKHDJ-RVDMUPIBSA-N 435.951 6.703 0 50 IKAA O=C(/C=C/c1ccccc1)N[C@@H](Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl 2068933 QDQCIPKXNJWKEF-YXMGTMDOSA-N 438.569 5.931 0 50 IKAA Cc1cc(C)nc(SCc2c(C)c(C)c(CSc3nc(C)cc(C)n3)c(C)c2C)n1 2181371 PBFRAUUBQQQISF-UHFFFAOYSA-N 438.666 6.319 0 50 IKAA O=C(Nc1nnc(COc2ccc(Cl)cc2)s1)c1ccccc1Oc1ccccc1 2734705 RLAKCOFIWLREEV-UHFFFAOYSA-N 437.908 5.815 0 50 IKAA COC(=O)c1c(NC(=O)c2cc(-c3cccc(C)c3)nc3ccccc23)sc2c1CCC2 2736749 OLZDFEXEGQWIDV-UHFFFAOYSA-N 442.540 5.799 0 50 IKAA O=C(C[C@@H](c1ccccc1Br)[C@@H]1CCCCCCC1=O)c1ccc(Cl)cc1 4531632 RWFMPPSACVDGKM-PMACEKPBSA-N 447.800 6.999 0 50 IKAA CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C 8214619 JKWKMORAXJQQSR-MOPIKTETSA-N 428.657 7.181 0 50 IKAA fda O=C(Nc1ccc(Oc2ccccc2)nc1)C1CCN(Cc2ccc(Cl)s2)CC1 12306523 WIVFZMJFOINNNV-UHFFFAOYSA-N 427.957 5.440 0 50 IKAA C[C@]1(c2ccccc2)CC(c2ccccc2)=C[C@@](O)(c2ccccc2)[C@H]1C(=O)c1ccccc1 12384233 WXOFSVGQZXAZRK-DCMFLLSESA-N 444.574 6.819 0 50 IKAA CCc1c(C)sc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)c1C(=O)Nc1ccc(Cl)cc1 19648361 OKWLPUNEHHOMGI-IAGOWNOFSA-N 448.972 5.354 0 50 IKAA Fc1cc([C@@H]2OCC[C@@H]2c2nc(-c3cccnc3Oc3ccccc3)no2)ccc1Cl 170606747 PWYJLDKYYFUXPP-JXFKEZNVSA-N 437.858 5.962 0 50 IKAA CC[C@H](C)Cc1c(C)sc2nc(SCc3cc(=O)oc4cc(O)ccc34)nc(O)c12 1307282943 YTGFKNAOKRBAST-NSHDSACASA-N 442.562 5.398 0 50 IKAA O=C(Nc1nc2ccc3scnc3c2s1)N1CCc2cc(Cl)cc(Cl)c2C1 1875327946 QPWFEINDOFCONV-UHFFFAOYSA-N 435.361 5.803 0 50 IKAA COc1ccc(-c2oc3ccccc3c(=O)c2OC(=O)CCc2ccccc2)cc1OC 937025 ICNUIDJTBVHFQK-UHFFFAOYSA-N 430.456 5.015 0 50 IKAA biogenic Clc1ccc([C@H](Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1 2016037 JLGKQTAYUIMGRK-IBGZPJMESA-N 437.779 7.016 0 50 IKAA biogenic,fda O=C(Nc1ccc(I)cc1F)c1ccc(-c2ccc(Cl)cc2)o1 2880068 PWYCDBKKWMLRPO-UHFFFAOYSA-N 441.627 5.596 0 50 IKAA CCOC(=O)c1[nH]c2c(c1Cc1ccccc1)C(=O)C[C@H](c1ccc(C(C)(C)C)cc1)C2 4912680 HGLBUAJKABWNRX-HXUWFJFHSA-N 429.560 5.992 0 50 IKAA Nc1c(C(=O)Nc2nccs2)sc2nc(-c3cccs3)cc(C(F)(F)F)c12 6457091 SZZIPXGWHNHVMG-UHFFFAOYSA-N 426.470 5.335 0 50 IKAA COc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(C)cc4)=NN23)cc1OC 12195484 RPSKPZUATCCQOV-BWKNWUBXSA-N 434.923 5.908 0 50 IKAA Cc1ccc(C)c(-c2csc(N3N=C(c4cccs4)C[C@@H]3c3ccc(F)cc3)n2)c1 12447379 SMSLOIUGSBNHEV-JOCHJYFZSA-N 433.577 6.983 0 50 IKAA Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4ccccc4Cl)cc3)nn2)c(C)c1C 13009763 KRXMYGHLKJVGNC-UHFFFAOYSA-N 432.915 5.237 0 50 IKAA CCCCNC(=O)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)CN(Cc2ccccc2)C1 14543289 ARSJGUMRKKRGGZ-LEWJYISDSA-N 448.529 5.139 0 50 IKAA Cc1sc2nc(SCc3ccc(F)cc3Cl)n(Cc3cccnc3)c(=O)c2c1C 19644126 UOUAGSGKBJKKCJ-UHFFFAOYSA-N 445.972 5.603 0 50 IKAA COc1cccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccccc2Cl)c1 25581893 PPLVAAGGVYEHRE-JTHBVZDNSA-N 425.315 6.244 0 50 IKAA COc1cc(CN(Cc2cccnc2)CC2CCN(C3CCCC3)CC2)c(Cl)cc1O 67741805 BCLCSDBUZXICKY-UHFFFAOYSA-N 444.019 5.106 0 50 IKAA COc1cccc(OC2=CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1 95918157 BAKZEMODIQFPJI-UHFFFAOYSA-N 449.541 6.554 0 50 IKAA COc1ccc(C2=NN3[C@H](c4cccc(Cl)c4)Oc4ccc(Cl)cc4[C@H]3C2)cc1 239308983 HCPSIQYAGJBZPL-GGAORHGYSA-N 425.315 6.244 0 50 IKAA COc1cc([C@@H]2[C@@H]3CCCC[C@]3(O)CCN2C(=O)/C=C/c2ccc(C(C)C)cc2)ccc1O 252430745 HORBLPIYENOYJM-ZPHJJVGBSA-N 449.591 5.432 0 50 IKAA COc1ccc(-c2noc(-c3ccccc3NC(=O)[C@H]3C[C@H]3c3ccc(Cl)cc3)n2)cc1 1857799022 KFMTWHCBAHKKFT-SFTDATJTSA-N 445.906 5.808 0 50 IKAA C[C@H](NS(=O)(=O)c1cccc(C(=O)Nc2ccc3sccc3c2)c1)c1ccccc1 2325723217 YIVQSDCSHSTPTB-INIZCTEOSA-N 436.558 5.193 0 50 IKAA Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc(Cl)c3Cl)s2)n1 818854 SAZXLVKLKPSYLU-UHFFFAOYSA-N 439.393 5.178 0 50 IKAA Cc1ccc(-c2nc3ncccc3o2)cc1NC(=S)NC(=O)c1oc2ccccc2c1C 1176501 INQQWINIXGVKTC-UHFFFAOYSA-N 442.500 5.380 0 50 IKAA O=C(Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1)c1ccccc1Br 1213021 ZJCQNJNLMXGFFJ-UHFFFAOYSA-N 441.272 5.768 0 50 IKAA Cc1ccc(OC(F)F)c(NC(=S)Nc2ccn(Cc3c(F)cccc3Cl)n2)c1 2728956 DNSNQODXNJILBW-UHFFFAOYSA-N 440.878 5.443 0 50 IKAA CC[C@@H](SC1=NCCS1)C(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1 2751191 TWRAQIIPPMXMRM-QGZVFWFLSA-N 427.620 5.825 0 50 IKAA COc1cc(NC(=O)c2cccc3c(Br)cccc23)ccc1NC(=O)C(C)C 2840825 ZYPOGJRYGZXKJW-UHFFFAOYSA-N 441.325 5.458 0 50 IKAA Cc1ccc(NC(=O)COc2cc3oc(=O)c(Cc4ccccc4)c(C)c3cc2Cl)cc1 2856772 AUCPESYTWNPFHJ-UHFFFAOYSA-N 447.918 5.672 0 50 IKAA CC(C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cccc(Cl)c4)cc3)nc2c1 2980498 BIKPDRCTVJQIAX-UHFFFAOYSA-N 449.963 6.398 0 50 IKAA COc1ccc(Cl)cc1C(=O)Nc1cc(-c2nc3ccc(C)cc3o2)ccc1Cl 3002434 PDLIULCQCJKCMT-UHFFFAOYSA-N 427.287 6.371 0 50 IKAA Clc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccc(Cl)cc2)cc1 8426712 MNTOXBCAZXVFPE-UNMCSNQZSA-N 429.734 6.889 0 50 IKAA CCC(=O)N(CC[C@H](c1ccc(F)cc1)[C@@H]1CCOC(C)(C)C1)Cc1ccc(OC)cc1 9348959 HKHWZECEUFOPFX-RCZVLFRGSA-N 441.587 5.952 0 50 IKAA Clc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccco4)=NN23)cc1 12194427 IDRFIYHBCPGZLG-XLIONFOSSA-N 429.701 5.938 0 50 IKAA COc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2cccc(F)c2)c1OC 12714498 FSPFKICKGZXTSP-XMMPIXPASA-N 430.479 5.112 0 50 IKAA CC[C@]1(C)C[C@@](CCNC(=O)c2ccc(OC(C)(C)C)cc2)(c2ccc(F)cc2)CCO1 13773578 RIBIQRJPMSFPRS-SXOMAYOGSA-N 441.587 6.040 0 50 IKAA COc1ccc(NC(=O)CC[C@@H]2CCCN(Cc3c[nH]nc3C3CCCCC3)C2)c(C)c1 15074144 ABOIHPSOYKEEQF-FQEVSTJZSA-N 438.616 5.405 0 50 IKAA COc1ccc(CCN2CCC(CN(C)Cc3ccc([C@@H]4CCCCO4)s3)CC2)cc1 15080349 SUOBSGVLCVKZDU-VWLOTQADSA-N 442.669 5.385 0 50 IKAA Cc1cc(CSc2ccccc2)ccc1NC(=O)c1ccc(CN2CCOCC2)cc1 19953736 FBTMLLNWEFZLSO-UHFFFAOYSA-N 432.589 5.372 0 50 IKAA CCOc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccc(F)cc3)nc21 20602923 VXVSXJPIGNCOCA-UHFFFAOYSA-N 443.450 5.586 0 50 IKAA CCOc1ccccc1[C@@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccc(Cl)cc3)=NN21 25582286 IOCFQSZAKAGXAA-URXFXBBRSA-N 439.342 6.634 0 50 IKAA Cc1ccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4Cl)CC3)cc2)cc1C 55526923 DEJIPTKVNIGNBG-UHFFFAOYSA-N 433.983 5.531 0 50 IKAA COc1ccccc1C(=O)N1N=C(c2ccc(Br)cc2)C[C@H]1c1ccco1 225514883 JSGZWELFGHJMHD-SFHVURJKSA-N 425.282 5.042 0 50 IKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@H]32)C1 253609243 JOBAYBRAHVTSSW-KVVWEISHSA-N 442.728 8.206 0 50 IKAA COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@@]12C 257356817 KNHGHMDIHVHLKX-BNHMRVQVSA-N 446.628 5.345 0 50 IKAA COc1ccc([C@H]2Cn3nc(-c4nc(-c5ccc(C(C)(C)C)cc5)no4)cc3CO2)cc1 263615577 DCGQCWBOVOKZPN-JOCHJYFZSA-N 430.508 5.178 0 50 IKAA O=C(Nc1ccccc1-c1ccccc1NC(=O)[C@@H]1[C@H]2CCCC[C@H]21)C1[C@H]2CCCC[C@H]12 299872811 NFRHIRNXQIYSJS-KUMDOQPPSA-N 428.576 6.103 0 50 IKAA CCCCC[C@H]1CC[C@H]([C@H]2CC[C@H](c3ccc(-c4cc(F)c(F)c(F)c4)cc3)CC2)CC1 585162754 SFGFJCGJXSZYHW-KBQPQWKXSA-N 442.609 9.431 0 50 IKAA C[C@H]1[C@H]2[C@H](C[C@H]3[C@H]4C[C@@H](C)[C@@]5(O)C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 1848443628 KEOLCBLQBIWDBI-IXOSYXERSA-N 446.672 5.155 0 50 IKAA CCc1cccc(CC)c1NC(=O)COc1ccc(C(=O)Nc2ccccc2Cl)cc1 954927 ZHBUXSIRPCRQTJ-UHFFFAOYSA-N 436.939 5.735 0 50 IKAA CCn1c(SCC(=O)Nc2cccc(F)c2)nnc1-c1ccc(Cl)cc1Cl 1074654 OZLIVLPNVIBBRC-UHFFFAOYSA-N 425.316 5.142 0 50 IKAA O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc(I)cc1F 1231740 BPSYTPKLEOOYCP-UHFFFAOYSA-N 425.028 5.381 0 50 IKAA O=C(Nc1cccc(NC(=O)c2sc3ccccc3c2Cl)c1)c1ccccc1Cl 2211471 GVGCSMSKTIYIAM-UHFFFAOYSA-N 441.339 6.713 0 50 IKAA CC[C@@H](OC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccc(C)cc12)C(=O)c1ccccc1 2578216 KFRFEXIVXZXUGD-RUZDIDTESA-N 443.930 6.682 0 50 IKAA Cc1ccc(C(=O)N[C@H](Nc2cccc(C(F)(F)F)c2)C(Cl)(Cl)Cl)cc1 2672694 COSWGVKBUYECPL-HNNXBMFYSA-N 425.665 5.552 0 50 IKAA CCC[C@H]1CO[C@@](CSC(=S)N2CCCCC2)(c2ccc(Cl)cc2Cl)O1 2874891 CGPFXOVFQCWIPK-HNAYVOBHSA-N 434.454 5.866 0 50 IKAA CC(C)N(C(=O)Cn1c(/C=C/c2ccc(Cl)cc2)nc2ccccc21)c1ccccc1 8860206 YHLFDWNHPUXHFD-SAPNQHFASA-N 429.951 6.302 0 50 IKAA O=C(c1ccco1)N(C1CC1)[C@H](Cc1ccccc1)C1CCN(C[C@H]2CC=CCC2)CC1 11880527 TZRMJKPHAXTSKB-JYFHCDHNSA-N 432.608 5.564 0 50 IKAA O=C(CCCc1ccccc1)Nc1ccnn1C1CCN(C/C=C/c2ccc(F)cc2)CC1 12459344 ZIMUAGXKGKFXLY-WEVVVXLNSA-N 446.570 5.334 0 50 IKAA O=C(c1cc(-c2ccncc2)nc2ccc(Cl)cc12)N1CCC(Cc2ccccc2)CC1 16392178 FOHCXDYURMCLKO-UHFFFAOYSA-N 441.962 6.045 0 50 IKAA CC(C)[C@@H]1CC[C@H]2[C@@]1(C)CC[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]21C 33831962 VWYANPOOORUCFJ-MBVQSDBHSA-N 426.729 8.025 0 50 IKAA biogenic,in-vitro c1ccc(Cn2cc(CN3CCN(c4ccncc4)CC3)c(-c3cc4ccccc4o3)n2)cc1 55054657 MPRSRPGBDXIFEF-UHFFFAOYSA-N 449.558 5.062 0 50 IKAA COc1cccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccc(Cl)cc2)c1 248259281 UXQGZXXFEUNYLH-GMAHTHKFSA-N 425.315 6.244 0 50 IKAA CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@H]4[C@H]3CC[C@H]2C1 257359301 ZLILDNLHVMTMDV-POPKDEDCSA-N 442.728 8.206 0 50 IKAA Cc1ccc([C@@H](NC(=O)[C@H](O)CC2CCC(C(C)(C)C)CC2)c2ccc(Cl)cc2)cc1 1875342635 AGMQVOPJNACQGD-NJQOZVNVSA-N 442.043 6.458 0 50 IKAA C[C@H](OCC(F)(F)F)c1nc(-c2ccc(Oc3ccccc3)cc2)nn1[C@H]1CCOC1 1875349096 MLIIFEMEYBYACR-RDJZCZTQSA-N 433.430 5.339 0 50 IKAA Cc1oc2c(C)c(OCc3ccccc3)ccc2c(=O)c1Oc1cnn(-c2ccccc2)c1 635999 RBKHQNAKGBGJTQ-UHFFFAOYSA-N 438.483 5.967 0 50 IKAA Cc1cc(C)c(C)c(Oc2coc3cc(OCC(=O)NCc4ccccc4)ccc3c2=O)c1 957233 DRWJULIYAIFWGT-UHFFFAOYSA-N 443.499 5.206 0 50 IKAA Cc1ccc(OCC(=O)Nc2cccc(-c3nc4cc(Cl)cc(Cl)c4o3)c2)cc1 1084453 DDXZUIKEJKKWMH-UHFFFAOYSA-N 427.287 6.128 0 50 IKAA Cc1ccc(S(=O)(=O)[C@H](CC(=O)c2ccc(Br)cc2)c2ccccc2)cc1 1214304 NLUGTMASONVSKG-JOCHJYFZSA-N 443.362 5.546 0 50 IKAA O=C(Nc1ccccc1I)c1cc2sc3ccccc3c2s1 2245753 JNYHJAJFYIQWDZ-UHFFFAOYSA-N 435.311 5.973 0 50 IKAA Cc1sc(NC(=O)c2cccnc2Cl)c(C(N)=O)c1-c1ccc(C(C)(C)C)cc1 2762592 RYINWCXEZUWSMQ-UHFFFAOYSA-N 427.957 5.421 0 50 IKAA Cc1ccccc1CSc1nnc(NC(=O)Nc2ccc(Cl)cc2Cl)s1 2824407 QGHVNLPPFNPJCD-UHFFFAOYSA-N 425.366 6.090 0 50 IKAA CN(C)c1oc(-c2ccc(Cl)cc2Cl)nc1S(=O)(=O)c1ccc(Cl)cc1 2905286 ASKZNDKXIOLZQH-UHFFFAOYSA-N 431.728 5.201 0 50 IKAA COc1ccc2c(c1)c(/C=C/c1nc3ccccc3c(=O)n1-c1ccccc1C)c(C)n2C 4497818 ZWHCDAUOYCJWSY-JQIJEIRASA-N 435.527 5.673 0 50 IKAA biogenic CCCOC(=O)c1c(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)sc(C)c1-c1ccc(F)cc1 8455775 SFMXPEBFSFQEGH-SJORKVTESA-N 447.528 5.259 0 50 IKAA CC1(C)C[C@@H](NC2CCN(c3ccc(NC(=O)c4cccc(Cl)c4)cc3)CC2)CCO1 12247645 UPENHNWTRDCTCQ-QFIPXVFZSA-N 442.003 5.108 0 50 IKAA c1ccc2c(-c3cc4c(c(O[C@@H]5CCOC5)c3)OCCN(Cc3ccoc3)C4)csc2c1 14879556 RZTBSYJUDDQJMK-OAQYLSRUSA-N 447.556 5.724 0 50 IKAA COC(=O)c1ccc(CN2CCOc3c(cc(-c4ccc(SC)cc4)cc3OC)C2)cc1 14994140 IVUPBSIBALCWFI-UHFFFAOYSA-N 449.572 5.265 0 50 IKAA Cc1nn(-c2ccccc2)c(Cl)c1C[S@](=O)Cc1csc(-c2ccccc2F)n1 170621915 GABRKWXMHAYNJY-GDLZYMKVSA-N 445.972 5.546 0 50 IKAA COc1ccc2cc(CNCCc3ccccc3F)c(-c3ccc(OC)c(OC)c3)nc2c1 299757157 IKWFQBVLAXDSSH-UHFFFAOYSA-N 446.522 5.399 0 50 IKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C(C)C)[C@@H](c3ccc(F)cc3Cl)C2=C1O 409414203 RMXJBIZFPBKCRI-OAQYLSRUSA-N 437.902 5.864 0 50 IKAA O=C(c1ccc(F)cc1)c1oc2ccccc2c1NC(=O)[C@@H]1C[C@H]1c1ccc(Cl)cc1 1775978132 ZYIUEJKNDVJMKQ-VQTJNVASSA-N 433.866 6.199 0 50 IKAA Cc1nc(-c2cccs2)c(CC(=O)NCCc2ccc3oc(C(C)C)nc3c2)s1 1875329791 JJMCDRYFIXPCBE-UHFFFAOYSA-N 425.579 5.346 0 50 IKAA c1ccc(CCn2nc(-c3ccc4ccccc4c3)nc2-c2cc3n(c2)CCSC3)nc1 1875346743 APIFUZROCKYJEO-UHFFFAOYSA-N 437.572 5.451 0 50 IKAA COc1cccc([C@H](C)c2nc(-c3cccc(S(C)(=O)=O)c3)nn2[C@H](C)C(C)(C)C)c1 1875349284 SKBFKTQAGRXXGW-DLBZAZTESA-N 441.597 5.116 0 50 IKAA COc1ccc(-c2cc(NC(=O)c3ccc(NC(=O)OC(C)(C)C)c(C)c3)ncn2)cc1 1875356641 OEUFYTFXICMRMV-UHFFFAOYSA-N 434.496 5.060 0 50 IKAA O=C(Nc1ccc2cn(CCCC(F)(F)F)nc2c1)[C@H](c1ccccc1)N1CCCC1 2325827536 JBEGMFFMFIXDOZ-NRFANRHFSA-N 430.474 5.154 0 50 IKAA Cc1nc(NCc2ccc(OC(C)C)cc2)c2sc3nc4c(cc3c2n1)COC(C)(C)C4 1060756 UGZHMSJJRYDOJL-UHFFFAOYSA-N 448.592 5.799 0 50 IKAA Cc1ccc(-c2nc3cc(NC(=S)NC(=O)c4oc5ccccc5c4C)ccc3o2)cc1 1175193 UHRCQJJGDGHBLO-UHFFFAOYSA-N 441.512 5.985 0 50 IKAA COc1cc(C(=O)n2nc(C)c(Sc3ccc(Cl)cc3)c2C)cc(OC)c1OC 1215129 QXJJMUPDMGPDAU-UHFFFAOYSA-N 432.929 5.019 0 50 IKAA COc1ccc(CSc2nnc(SCC(=O)Nc3ccc(C)c(F)c3)s2)cc1 1298736 UYDABYRPPIRUPE-UHFFFAOYSA-N 435.571 5.017 0 50 IKAA Cc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nc3ccccc3c2=O)cc1 1474813 MUSKGUMBPVFHMS-UHFFFAOYSA-N 435.936 5.078 0 50 IKAA COc1ccc(OC)c([C@H](Nc2ccccc2)P(=O)(OCC(C)C)OCC(C)C)c1 1749311 JHJPYVDMUHWDAS-HSZRJFAPSA-N 435.501 6.353 0 50 IKAA O=C(Nc1ccccc1C(=O)Nc1ccc(Cl)cc1)c1ccccc1Br 2443338 DMAWXQKJBQQTIZ-UHFFFAOYSA-N 429.701 5.607 0 50 IKAA Clc1nc(-c2ccccc2)cc(-c2cnc(N3CCCCC3)nc2N2CCCCC2)n1 2472386 WCVWTEPBYUVQED-UHFFFAOYSA-N 434.975 5.235 0 50 IKAA Cc1ccc(S(=O)(=O)Nc2ccccc2CNc2ccc(C3CCCCC3)cc2)cc1 2814043 RKYKYYQBKNJOHY-UHFFFAOYSA-N 434.605 6.456 0 50 IKAA Cc1ccc(OCCCOc2cccc(/C=C3/N=C(c4ccc(F)cc4)OC3=O)c2)cc1 2822244 ZRAJBLWDCSOTSW-JJIBRWJFSA-N 431.463 5.327 0 50 IKAA CN1CCN(c2ccc(NC(=O)c3ccc(-c4cc(Cl)ccc4Cl)o3)cc2)CC1 4122536 QHZBBYLAKDGXAM-UHFFFAOYSA-N 430.335 5.258 0 50 IKAA Clc1ccc2nc(CN(Cc3cccnc3)CC3CCN(C4CCCC4)CC3)ccc2c1 11938438 OTLWHEZBNCJGOB-UHFFFAOYSA-N 449.042 5.940 0 50 IKAA COc1ccc(Cl)cc1NC(=O)CC[C@H]1CCCN(Cc2nc(C(C)C)cs2)C1 12003491 JMPMZMWBUVDQSN-MRXNPFEDSA-N 436.021 5.559 0 50 IKAA COc1ccc(CN(C(=O)c2cc(-c3ccccc3)no2)C2CCCC2)cc1OC(C)C 12036699 KBJWOSLHFPAGNM-UHFFFAOYSA-N 434.536 5.722 0 50 IKAA CCOc1cccc(CN2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)c1 14969765 ARMILWZHLIXWIZ-UHFFFAOYSA-N 446.595 5.080 0 50 IKAA Cc1ccccc1CCN1CCC[C@@H](CN(C)C(=O)/C=C/c2nc3ccccc3s2)C1 14978433 XIUUYZCYAGFKQF-ARKBFRDHSA-N 433.621 5.031 0 50 IKAA Cc1ccc(O)c(NC(=S)Nc2sc3c(c2C(=O)N2CCCCC2)CCCC3)c1 17096657 JFQFYWBQESUEQO-UHFFFAOYSA-N 429.611 5.076 0 50 IKAA CCOc1ccccc1-c1nc(CN2CCN(c3cc(Cl)ccc3C)CC2)c(C)o1 55119326 UIYVVAZQLUOTNI-UHFFFAOYSA-N 425.960 5.333 0 50 IKAA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=C[C@H](O)[C@@]4(O)C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 257355438 ARXHRTZAVQOQEU-FNERVOGVSA-N 430.673 5.496 0 50 IKAA O=C(c1cc(-c2ccccn2)ccc1Cl)N1CCC(Oc2ccc(Cl)cc2)CC1 2325822567 BWNZUNLTXHNRIF-UHFFFAOYSA-N 427.331 5.739 0 50 IKAA Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCC2=CCCCC2)ccc1Cl 1075707 FPBUXBXYKIYKGQ-UHFFFAOYSA-N 432.973 5.070 0 50 IKAA BrC(=C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1 2028813 IJBFZBIRKHXQBQ-UHFFFAOYSA-N 425.369 7.673 0 50 IKAA CCCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)[C@H]1CCCO1 2101271 XIOZNJHBEHADFS-OAQYLSRUSA-N 435.545 5.766 0 50 IKAA O=C(Nc1cc(F)ccc1F)c1cc(-c2ccc(Br)cc2)nc2ccccc12 2103697 BRUZKLAEMWRRBG-UHFFFAOYSA-N 439.259 6.195 0 50 IKAA CC[C@H](C)OC(=O)c1c(NC(=O)c2cc(Br)cs2)sc2c1CCCC2 2731478 HDHGHGRCGMGFST-JTQLQIEISA-N 442.400 5.659 0 50 IKAA S=C(Nc1cnn(Cc2cccc(Cl)c2)c1)N(Cc1ccccc1)Cc1ccccc1 2732766 GUEXXICYIDNJEP-UHFFFAOYSA-N 447.007 5.984 0 50 IKAA O=C(Nc1nc(-c2ccccc2)cs1)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 2736879 FWEBRHMMNYQRTA-UHFFFAOYSA-N 441.943 6.931 0 50 IKAA COc1ccc(C(=O)C[C@@H](Nc2ccc(Br)cc2)c2ccc(F)cc2)cc1 2870248 SXOSVRVHXGQOIJ-OAQYLSRUSA-N 428.301 6.023 0 50 IKAA COC(=O)c1ccc(COC(=O)CCc2nc(-c3ccccc3)c(-c3ccccc3)o2)cc1 2875818 VMLJGLLMGNKSJR-UHFFFAOYSA-N 441.483 5.471 0 50 IKAA Cc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3ccccc3Cl)n2)cc1 2876772 BIYURTAZUOPONF-UHFFFAOYSA-N 437.874 5.855 0 50 IKAA COc1ccc([C@@H]2C[C@@](C)(c3ccc(OC)cc3OC)Nc3ccccc3N2)c(OC)c1 8926441 JWVZTZOXYYWLSE-OZXSUGGESA-N 434.536 5.605 0 50 IKAA Cc1cccc(N2CCN(Cc3nc(-c4cccc(Oc5ccccc5)c4)oc3C)CC2)n1 11950647 HGZKILZRECOODD-UHFFFAOYSA-N 440.547 5.468 0 50 IKAA COc1cccc(OC)c1CNc1nc(C)c(-c2ccn(Cc3ccsc3)n2)s1 14960972 OPWNKXZPVXFAJC-UHFFFAOYSA-N 426.567 5.054 0 50 IKAA CO[C@H]1CCCN(C2CCN(c3ccc(NC(=O)CCCCc4ccccc4)cc3)CC2)C1 15070468 XGXCBEDCLZFNKE-MHZLTWQESA-N 449.639 5.118 0 50 IKAA CCOc1ccc(NC(=O)/C(=C/c2ccc(F)cc2)NC(=O)c2ccccc2Cl)cc1 15775575 NQQDNVAEWOIWTP-JCMHNJIXSA-N 438.886 5.287 0 50 IKAA CCCCc1ccc(N/C=C2/C(=O)N(c3ccccc3OC)C(=O)c3ccccc32)cc1 18006660 SRZMCIZAKQWCGJ-PTGBLXJZSA-N 426.516 5.678 0 50 IKAA COc1ccc(-c2cc(C(F)F)c3c(C)nn(Cc4cccc(Cl)c4)c3n2)cc1OC 20615028 TYKOMNBVRYRXAU-UHFFFAOYSA-N 443.881 6.063 0 50 IKAA Cc1ccc(-c2nnc(CCC(=O)N(Cc3ccccc3)Cc3scnc3C)o2)s1 20862385 KSVBKQCHHCUGCZ-UHFFFAOYSA-N 438.578 5.033 0 50 IKAA Cc1ccccc1[C@@H]1Oc2ccc(Cl)cc2C2=C1[C@H](c1ccccc1F)N1N=CNC1=N2 25783913 WNISQGAYTJXXDB-ZEQRLZLVSA-N 444.897 5.592 0 50 IKAA CCc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3C2CCCCC2)cc1 33716077 RDFUGQISSOZDLX-ISKFKSNPSA-N 439.397 6.461 0 50 IKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CC(C)C)[C@@H](c3ccc(O)c(Cl)c3)C2=C1O 888090263 OVXOOFSUAPBUMF-JOCHJYFZSA-N 449.938 5.506 0 50 IKAA COc1ccc(-c2cc(C(=O)NCC3(c4ccc(C)cc4)CCCCC3)no2)cc1OC 1857798687 XDQZJIIZMBINJK-UHFFFAOYSA-N 434.536 5.299 0 50 IKAA Cn1c(C(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)c(Br)c2ccccc21 2325822636 FUFFCDGAEYXZPW-UHFFFAOYSA-N 447.760 5.278 0 50 IKAA OC[C@@]1(NCc2cccc(Cc3ccccc3)c2)CCc2cc(Br)ccc2C1 2325842105 OIJDVCGOVQVXGG-RUZDIDTESA-N 436.393 5.050 0 50 IKAA COc1ccccc1[C@@H](N[C@H]1CCCN(c2ccc(C)cc2)C1=O)c1cccc(Cl)c1 2325873539 KSLYRYJCEMPSQC-ZCYQVOJMSA-N 434.967 5.532 0 50 IKAA CC1(C)C(=O)[C@](C)(Cc2ccc(Br)cc2)C(=O)O[C@@H]1c1ccc(Cl)cc1 717936 BYYFUQKQRQJWGX-UTKZUKDTSA-N 435.745 5.545 0 50 IKAA Cc1cccc(-c2cc(C(=O)NCc3cccnc3)c3cc(Br)ccc3n2)c1 1002735 HRCGWRLOZYOZDA-UHFFFAOYSA-N 432.321 5.298 0 50 IKAA O=C(Nc1nc(-c2ccc(Br)cc2)cs1)c1cc(Cl)ccc1Cl 1156310 ZVBCCOMVAUQNJH-UHFFFAOYSA-N 428.138 6.132 0 50 IKAA Cc1nn(-c2ccccc2)c2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)c12 2733861 BGFOSCSNQXLVMK-UHFFFAOYSA-N 432.243 6.177 0 50 IKAA Cc1c(Br)c(C(F)F)nn1[C@@H](C)c1nnc(-c2ccc(OC(F)F)cc2)o1 2804252 VGLQFVLRAAYXJZ-QMMMGPOBSA-N 449.202 5.152 0 50 IKAA O=C(CC[C@]1(Cc2ccc3ccccc3c2)CCC(=O)N1)N[C@@H]1CCCc2ccccc21 12002229 XLLDMVPXGBNFNF-LEAFIULHSA-N 426.560 5.005 0 50 IKAA CCn1cc(CN2CCC(Oc3ccccc3C(=O)N3CCCCC3)CC2)c2ccccc21 12319149 JYHIFBIPXJENTC-UHFFFAOYSA-N 445.607 5.331 0 50 IKAA FC(F)(F)c1cc(-c2ccc3ccccc3c2)nc2c1c(C1CC1)nn2-c1ccccc1 13961007 KMNCGONZLGCHEN-UHFFFAOYSA-N 429.445 7.137 0 50 IKAA Cc1ccc(CN2CCC[C@H](c3nc(-c4ccncc4)ncc3-c3ccccc3C)C2)s1 14998584 CSHUFAPXFNMMKU-QFIPXVFZSA-N 440.616 6.264 0 50 IKAA COc1cc(-c2ccc(/C=C3\SC(=N)N(c4nccs4)C3=O)o2)c(OC)cc1Cl 15799264 PBJFVBYSAMOWKW-SXQDKWFCSA-N 447.925 5.129 0 50 IKAA COc1ccccc1[C@@H]1Oc2c(Cl)cc(Cl)cc2[C@H]2CC(c3ccccc3)=NN12 19898913 LKDWIBJAODAFFN-OFNKIYASSA-N 425.315 6.244 0 50 IKAA CC(C)(C)c1ccc(Oc2ccc(NC(=O)[C@H]3[C@@H](C(=O)O)[C@H]4C=C[C@H]3[C@H]3C[C@H]34)cc2)cc1 226408559 ZRHFBCGGZHHNBG-FHWMYVSESA-N 431.532 5.484 0 50 IKAA C[C@H]1CN(c2ccc(NCc3c[nH]nc3-c3ccc(C(F)(F)F)cc3)cc2)C[C@@H](C)O1 785491928 DSOZWKVOLGJFGV-IYBDPMFKSA-N 430.474 5.321 0 50 IKAA OC[C@H](NCc1cccc(-c2ccc(Br)cc2)c1)c1ccc(F)c(Cl)c1 1875316707 CBIGTRUSBMASCG-NRFANRHFSA-N 434.736 5.732 0 50 IKAA Cc1cccc([C@H]2CCCCCN2C(=O)C[C@H](C(N)=O)c2ccc(Cl)cc2Cl)c1 1875346505 GERKJUFGFZUDCW-PZJWPPBQSA-N 433.379 5.405 0 50 IKAA O=C(O)c1cccc(-c2ccccc2CNC(=O)c2sc3sccc3c2Cl)c1 2325851994 PKCNRFIXMSIEGW-UHFFFAOYSA-N 427.934 5.911 0 50 IKAA CC(C)COc1cccc(-c2cc(C(=O)Nc3ccc(C(N)=O)cc3)c3ccccc3n2)c1 689155 RGCXRFNOPBVAFL-UHFFFAOYSA-N 439.515 5.288 0 50 IKAA COc1ccc(/C=C/C(=O)N2c3ccccc3[C@@H](N(C(C)=O)c3ccccc3)C[C@@H]2C)cc1 828880 RMUWWAKUMGWGLL-YGVPJTNVSA-N 440.543 5.628 0 50 IKAA CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)[C@H]1COc2ccccc2O1 1151921 RJPYCHNHBPPMFW-GOSISDBHSA-N 443.908 5.024 0 50 IKAA CCOC(=O)Oc1ccc2c(=O)c(-c3cccc4ccccc34)c(C(F)(F)F)oc2c1 1770085 HYGLKWRJWBNLGG-UHFFFAOYSA-N 428.362 6.167 0 50 IKAA CCOc1ccccc1CNC(=O)c1cccc(COc2cccc(Br)c2)c1 2753934 MMXVTYNQVWSIKM-UHFFFAOYSA-N 440.337 5.357 0 50 IKAA Cc1c(Cl)cccc1N[C@@H](CC(=O)c1ccccc1)C(=O)OCC(=O)c1cccs1 2819448 KECUFURCSTZLKS-IBGZPJMESA-N 441.936 5.190 0 50 IKAA Cc1cc(Cl)ccc1OCc1nnc(NC(=O)Nc2ccc(C(C)(C)C)cc2)s1 2824350 DKNKHSHXSZXHSJ-UHFFFAOYSA-N 430.961 6.020 0 50 IKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2cccs2)cc1 8426663 XWMXZPAYTYZFRU-GHTZIAJQSA-N 441.350 5.762 0 50 IKAA Cc1sc2nc(SCc3cccc(Cl)c3)n(Cc3cccnc3)c(=O)c2c1C 17095668 JNXHDZJJTCEPBT-UHFFFAOYSA-N 427.982 5.464 0 50 IKAA OC(c1ccccc1)(c1ccccc1)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl 25693925 PCBLIARMTMXZLE-UHFFFAOYSA-N 432.561 7.238 0 50 IKAA CN1CCc2c([nH]c3ccccc23)[C@@]12C[C@@H](c1ccccc1)c1c(ccc3ccccc13)O2 101358603 KZSQEBJGYVKTAF-QCDSWUKFSA-N 430.551 6.576 0 50 IKAA CC(=O)OC1=CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@@]2(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]32)C1 257350645 YXUGUUGNHVVXAI-CDUFHILLSA-N 428.701 8.165 0 50 IKAA COc1ccc(C(=O)c2ncc(C(F)(F)F)cc2-c2cccc(C(F)(F)F)c2)cc1 263639969 QJNYOFMWJZEFHH-UHFFFAOYSA-N 425.328 6.026 0 50 IKAA CC(C)[C@@H](NC(=O)c1cc(-c2ccc3ccccc3c2)on1)c1nc(-c2ccccc2)no1 1857798527 LWMLYNNIEZMDOW-HSZRJFAPSA-N 438.487 5.672 0 50 IKAA CC(C)c1ccc(C(=O)Nc2sccc2C(=O)N2Cc3ccccc3O[C@H](C)C2)cc1 1875343796 VAELFJQSZVAGML-QGZVFWFLSA-N 434.561 5.547 0 50 IKAA C[C@H](OCC(F)(F)F)c1nc(-c2ccc(Oc3ccccc3)cc2)nn1[C@@H]1CCOC1 1875349094 MLIIFEMEYBYACR-DOTOQJQBSA-N 433.430 5.339 0 50 IKAA Cc1c(COC(C)(C)C)cccc1NC(=O)c1ccc(-c2noc(CC(C)(C)C)n2)cc1 2325776635 FKSQWNVJSDSHRX-UHFFFAOYSA-N 435.568 6.201 0 50 IKAA Cc1ccccc1NC(=O)CSc1nc(-c2ccc(Cl)cc2)cc(C(F)(F)F)n1 1063497 HXYSBNBJZCRUDQ-UHFFFAOYSA-N 437.874 5.855 0 50 IKAA Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccccc2Br)cc1C 1110434 LOMFPNUWORPOTM-UHFFFAOYSA-N 446.348 6.171 0 50 IKAA O=c1c2ccccc2nc(-c2ccccc2Br)n1-c1cccc2ccccc12 1803077 BADOFUUPKUZUAO-UHFFFAOYSA-N 427.301 5.968 0 50 IKAA O=C(OCc1ccc(Br)cc1)c1cccc(-c2nnc(-c3ccccc3)o2)c1 2860576 OTXFXUMCKWEVCV-UHFFFAOYSA-N 435.277 5.523 0 50 IKAA O=C(CNC(=O)c1sc2cc(Cl)cc(Cl)c2c1Cl)Nc1ccc(F)cc1 2869388 MIDKLRDZRHUZSZ-UHFFFAOYSA-N 431.703 5.369 0 50 IKAA CCc1ccc(C(=O)NC(=S)Nc2nc(-c3ccc(Br)cc3)cs2)cc1 2880076 NHIQQWHCOWKCHC-UHFFFAOYSA-N 446.395 5.262 0 50 IKAA CCc1ccccc1N(CC(=O)Nc1cccc(Cl)c1C)S(=O)(=O)c1ccccc1 2979250 LRPSAASMGMEUGI-UHFFFAOYSA-N 442.968 5.045 0 50 IKAA CCOc1cc(C(=O)Nc2cc3oc4ccccc4c3cc2OC)cc(OCC)c1OCC 9905987 XZWMUAZPEWLWJN-UHFFFAOYSA-N 449.503 6.043 0 50 IKAA COc1cccc(CCNC2CCN(c3cccc(NC(=O)CC4CCCC4)c3)CC2)c1 12051264 AIMIIHBTCPXQTC-UHFFFAOYSA-N 435.612 5.015 0 50 IKAA Cc1ccccc1[C@H]1c2[nH]c3ccccc3c2CCN1C(=O)c1cccc(Cn2cccn2)c1 12304393 MWADVORJVGCRHL-NDEPHWFRSA-N 446.554 5.509 0 50 IKAA O=C(c1ccc(-c2ccccc2)cc1)[C@@H]1CCCN(C(=O)Nc2ccc3c(c2)OCO3)C1 12432177 FFDXDMINHPCWEN-OAQYLSRUSA-N 428.488 5.209 0 50 IKAA CCn1c(SCc2cccc(Br)c2)nnc1-c1ccc(Cl)c(Cl)c1 13325437 VZCDFHMQIZWCID-UHFFFAOYSA-N 443.197 6.327 0 50 IKAA O=C(Nc1ccc(C(F)(F)F)cc1Cl)c1cccc(I)c1 16448681 BBXAFGKAOZQNQR-UHFFFAOYSA-N 425.575 5.216 0 50 IKAA Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)Nc3ccc(Cn4cncn4)cc3)cc12 20616400 XPRRSQQPKQECMO-UHFFFAOYSA-N 435.531 5.199 0 50 IKAA Fc1ccccc1[C@H]1Cn2cnc(-c3nc(-c4cccc(C(F)(F)F)c4)no3)c2CO1 263618525 UEOKLHWIURXNTA-QGZVFWFLSA-N 430.361 5.030 0 50 IKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CCC(C)C)[C@H](c3ccnn3C(C)C)C2=C1O 888090253 NVMZUAIBDOYYKP-XMMPIXPASA-N 445.567 5.315 0 50 IKAA C[C@H](NC(=O)N[C@@](C)(Cc1ccccc1)c1ccccc1)c1ncc(-c2ccc(F)cc2)o1 1875353061 VRRUALMAQSSNPH-PPHZAIPVSA-N 443.522 5.999 0 50 IKAA FC(F)(F)c1cccc(-c2nc(=NCc3nc4cnccc4s3)[nH]c3ccccc23)c1 2325842652 DOOMWFFMRBVSRB-UHFFFAOYSA-N 437.450 5.354 0 50 IKAA O=C(Nc1ccc2oc(-c3cccc(Br)c3)nc2c1)c1cccc(Cl)c1 1413916 SWXFCKBBWHUPBJ-UHFFFAOYSA-N 427.685 6.163 0 50 IKAA CCOC(=O)c1c(NC(=O)c2ccc3c(c2)OCO3)sc(C)c1-c1ccc(CC)cc1 2089627 XKBILZWTINYIOG-UHFFFAOYSA-N 437.517 5.444 0 50 IKAA Cc1ccccc1NC(=O)CSc1nnc(CSc2ccccc2)n1-c1ccccc1 2544688 JZIYPONFUUGILY-UHFFFAOYSA-N 446.601 5.599 0 50 IKAA CC(C)(C)c1cc(C2CCCCC2)cc(CN2CCCCC2)c1OC(=O)c1cccnc1 2573105 XRHGUXHBSWPZSE-UHFFFAOYSA-N 434.624 6.632 0 50 IKAA O=C(CSc1nnc2n(-c3ccccc3)c3ccccc3n12)Nc1ccc(Cl)cc1 2868883 NTSTYGNGSBWLFU-UHFFFAOYSA-N 433.924 5.057 0 50 IKAA CCCSc1nnc2c(n1)O[C@H](c1c(OC)ccc3ccccc13)Nc1ccccc1-2 2911094 LVRVCZHBVDCBBH-JOCHJYFZSA-N 430.533 5.706 0 50 IKAA O=C(N[C@H](Cc1cccc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 4208817 ORWNVJDLEMVDLV-AREMUKBSSA-N 437.495 5.374 0 50 IKAA in-vitro Cc1ccc(C)c(-c2csc(N3N=C(c4cccs4)C[C@H]3c3ccc(F)cc3)n2)c1 9761220 SMSLOIUGSBNHEV-QFIPXVFZSA-N 433.577 6.983 0 50 IKAA COc1ccc(-c2nc(CN(C)Cc3ccc(OC)c4ncccc34)c(C)o2)c(C)c1C 11817127 QJCHIUJGWRWSJJ-UHFFFAOYSA-N 431.536 5.464 0 50 IKAA c1ccc(Cc2nnc(SCc3nnc(-c4ccccc4)o3)n2-c2ccccc2)cc1 12105462 KSOOTAKDVXZMHI-UHFFFAOYSA-N 425.517 5.200 0 50 IKAA COc1ccccc1CN1CCC(CN(CC(C)C)C(=O)c2ccc3ccccc3n2)CC1 12303578 AJDQDOVLQNRDFD-UHFFFAOYSA-N 445.607 5.254 0 50 IKAA CCOc1cc(CN2CCC[C@@H](CCC(=O)NCc3ccccc3Cl)C2)ccc1OC 12438601 SSTVUCKDVUPLRR-IBGZPJMESA-N 445.003 5.056 0 50 IKAA Cc1ccccc1-c1cc2c(c(O[C@@H]3CCOC3)c1)OCCN(Cc1sccc1C)C2 14992387 PCJLIEUEBNDPNL-JOCHJYFZSA-N 435.589 5.594 0 50 IKAA Cc1ccccc1CN1CCC(CN(Cc2cccnc2)Cc2cc(CC(C)C)[nH]n2)CC1 15067549 XBNPTIWLWGJTGZ-UHFFFAOYSA-N 445.655 5.226 0 50 IKAA O=C1/C(=C2/C(=O)c3ccc(Br)c4cccc2c34)Sc2cc(Cl)ccc21 32690996 YJGUKUPZYHZQFD-JZJYNLBNSA-N 427.706 6.152 0 50 IKAA CCOc1cccc2c1O[C@@H](c1ccc(OC)cc1)N1N=C(c3cccc(OC)c3)C[C@@H]21 169685700 LLKDIIOWFJDXJK-OZXSUGGESA-N 430.504 5.345 0 50 IKAA CCCC[Sn](CCCC)(CCCC)c1ccc(Br)nc1 169994504 PHUCQXUSEZANQN-UHFFFAOYSA-N 447.049 5.900 0 50 IKAA COc1cc(OC)cc(C2=NN(C(=O)c3ccccc3Cl)[C@H](c3ccc(F)cc3)C2)c1 170615622 XARPONNRBOGLNM-QHCPKHFHSA-N 438.886 5.488 0 50 IKAA CCc1ccc(-n2c(SCC(=O)NCc3ccc(C)cc3)nnc2-c2ccccc2)cc1 220960008 UUVGAUIOVNVFGE-UHFFFAOYSA-N 442.588 5.214 0 50 IKAA O[C@H](COc1ccccc1)CN1CCn2c3c(c4cc(C5CCCCC5)ccc42)CCC[C@H]31 239432992 XBHJIMQNBYEHJC-NEKDWFFYSA-N 444.619 5.822 0 50 IKAA CCOc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccccc2)cc1 239434032 YXHIZMKPEVXIID-UPVQGACJSA-N 449.348 6.090 0 50 IKAA O=C(Nc1ccc(Cl)cc1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2 245295558 HTRCFFPKBBJCFC-IFYYMMSRSA-N 428.963 6.889 0 50 IKAA CN(C)c1cccc(C2=NN(C(=S)NCc3ccccc3)[C@@H](c3ccccc3Cl)C2)c1 253426678 IDNYFUJZODAJFV-XMMPIXPASA-N 449.023 5.632 0 50 IKAA Cc1oc2ccc(OCc3ccccc3)cc2c1C(=O)N1CCC(Oc2ccncc2)CC1 952968546 NGJWUTDUECODNI-UHFFFAOYSA-N 442.515 5.399 0 50 IKAA COc1c(S(=O)(=O)Oc2ccc(OCc3ccccc3)cc2)ccc(Cl)c1Cl 1776003909 FJOUASMQGWMBKB-UHFFFAOYSA-N 439.316 5.349 0 50 IKAA Cc1ccc([C@@H]2N(C)c3ccccc3C(=O)N2c2ccccc2Cl)c(-c2ccnn2C)c1 1875269943 YXXSFQZDCPSLCF-RUZDIDTESA-N 442.950 5.844 0 50 IKAA CC(C)c1ccc([C@@H](C)n2nc(-c3cccc(NC(C)(C)C)n3)nc2CCN(C)C)cc1 1875348598 WJYPIEUWFNSSOX-LJQANCHMSA-N 434.632 5.387 0 50 IKAA COc1ccc(C(=O)Nc2ccc3oc(-c4cccc(C)c4)nc3c2)cc1Br 724157 JBRYZWRAPZTZIU-UHFFFAOYSA-N 437.293 5.827 0 50 IKAA CCc1ccc(NC(=O)CSc2nnc(CSCc3ccccc3)n2CC)cc1 1108809 IFWBIRUJSNWVPO-UHFFFAOYSA-N 426.611 5.025 0 50 IKAA CCOc1ccc([C@H]2CC(=O)c3c([nH]c(C(=O)OCC4CCCCC4)c3C)C2)cc1OC 1425712 LRMGJHTVHZJEHJ-LJQANCHMSA-N 439.552 5.380 0 50 IKAA CCc1ccc(NC(=O)C(Nc2ccc(CC)cc2)(c2ccccc2)c2ccccc2)cc1 2105521 GBHGHSPEYHLGSK-UHFFFAOYSA-N 434.583 6.806 0 50 IKAA C[C@@H]1CCCCN1C(=O)c1cc(Cl)ccc1NC(=O)c1ccc(Cl)cc1Cl 2182459 LLLBDOXMPZGALK-GFCCVEGCSA-N 425.743 5.914 0 50 IKAA CCOc1ccc(-n2c(SCc3cccc4ccccc34)nc3ccccc3c2=O)cc1 2262780 VTTISFFCPXTIQN-UHFFFAOYSA-N 438.552 6.230 0 50 IKAA CCc1c(C(=O)Nc2ccccc2)c(C)nc2sc(C(=O)c3ccc(Cl)cc3)c(N)c12 2272368 REFRNNRHWJJYJK-UHFFFAOYSA-N 449.963 5.886 0 50 IKAA COc1c(Cl)cc(C(=O)Nc2cc(-c3nc4ccccc4s3)ccc2C)cc1Cl 2979768 RNUQKGDLAVVKME-UHFFFAOYSA-N 443.355 6.839 0 50 IKAA CCc1ccccc1N(CC(=O)Nc1ccc(Cl)cc1C)S(=O)(=O)c1ccccc1 2981973 YFRJJIXGULRAAY-UHFFFAOYSA-N 442.968 5.045 0 50 IKAA CCc1ccc(CN2CC[C@H](c3cc(OC)c(OC)c(OC)c3)Sc3ccccc32)o1 12054082 SSIBIJBQEIZAEE-HSZRJFAPSA-N 439.577 6.112 0 50 IKAA Cc1cc(C(F)(F)F)nc2sc3c(c12)N[C@@H](c1cc(Br)cs1)NC3=O 13958214 KOXROGMPBWHMMP-GFCCVEGCSA-N 448.289 5.302 0 50 IKAA COc1ccc(CN2CCN(Cc3ccc(SC)cc3)CC2)cc1OCc1ccccc1 19854084 JWULSQDGBNWDJN-UHFFFAOYSA-N 448.632 5.314 0 50 IKAA Cc1oc(-c2cccc(Oc3ccccc3)c2)nc1CN1CCC[C@H](CN2CCCC2=O)C1 20149239 SBPTYAHTDGHEJF-NRFANRHFSA-N 445.563 5.277 0 50 IKAA O=C(c1nc2sccn2c1CN1CCC[C@H](c2ccccc2)C1)N1CCCCCCC1 20210240 GGMBDMXTFTXZHT-NRFANRHFSA-N 436.625 5.182 0 50 IKAA COc1cccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(Br)cc2)c1 25782315 SUCUEGGCGSMLNP-FYYLOGMGSA-N 435.321 5.700 0 50 IKAA CC(=O)Nc1ccc(CN(C)C[C@H]2CCCN(CCc3cccc(C(F)(F)F)c3)C2)cc1 55166252 GNEYUFAQVQXLDT-JOCHJYFZSA-N 447.545 5.050 0 50 IKAA CCCC[C@H](CC)CC(CCCCCCCC(=O)O)(C[C@@H](CC)CCCC)C(=O)O 60261263 BJZNEZSUNWJHQQ-GOTSBHOMSA-N 426.682 8.086 0 50 IKAA COc1ccc(C2=NN3[C@@H](C2)c2cccc(OC)c2O[C@H]3c2ccc(F)cc2)cc1OC 245241635 LWTDUWPNTJNGAZ-CPJSRVTESA-N 434.467 5.094 0 50 IKAA Cc1nc(-n2nc(CSc3ccc(C(C)C)cc3)nc2[C@H]2C[C@H]3C=CC[C@H](C3)C2)n(C)n1 1875348648 XSXXHNHAUOYFAR-ZVDOUQERSA-N 448.640 5.580 0 50 IKAA Cc1cc(C)c(-n2c(O)nnc2S[C@H](C)C(=O)Nc2c(C)cccc2C(C)C)c(C)c1 1875349112 MXPWHYANDFJQOZ-GOSISDBHSA-N 438.597 5.449 0 50 IKAA CC[C@H](NC(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1)c1ccccc1 2325861205 ISXLHWPAQPPKMV-SANMLTNESA-N 447.542 5.423 0 50 IKAA CCOc1cc(C(=O)Nc2ccc3oc(-c4cccnc4)nc3c2)cc(OCC)c1OCC 847198 YBEUFNQOLLPHDQ-UHFFFAOYSA-N 447.491 5.338 0 50 IKAA COc1ccc(CN(CC[C@@H](c2ccc3c(c2)OCO3)c2ccccc2OC)C(C)=O)cc1 915661 WBPFARVYPLNFMT-QHCPKHFHSA-N 447.531 5.003 0 50 IKAA biogenic CC(=O)N1c2ccccc2CCc2cc(NS(=O)(=O)c3ccc4ccccc4c3)ccc21 1095610 RYZUCJLBOPVZMR-UHFFFAOYSA-N 442.540 5.424 0 50 IKAA CCc1ccccc1N(CC(=O)Nc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1 1197795 SCXSXGOVMOWKDE-UHFFFAOYSA-N 442.968 5.045 0 50 IKAA Cc1ccc(N(CC(=O)Nc2cccc3ccccc23)S(=O)(=O)c2ccccc2)c(C)c1 1204309 VCPYHFNLYQUTFZ-UHFFFAOYSA-N 444.556 5.291 0 50 IKAA COc1ccc([C@@H]2[C@@H](Oc3ccc(Cl)cc3)C(=O)N2c2ccc(C)c(C)c2)cc1OC 1439863 JDUYQSHHONGQLF-DNQXCXABSA-N 437.923 5.510 0 50 IKAA COc1ccc(-c2cc(C(=O)NCCCCc3ccccc3)c3ccccc3n2)cc1OC 2081661 AFPVYGUHVREJDT-UHFFFAOYSA-N 440.543 5.672 0 50 IKAA CC(C)(C)c1cc(/C=C2/N=C(c3cc(F)c(F)cc3Cl)OC2=O)cc(C(C)(C)C)c1O 2908565 BREYKRWYEWGHDI-DJKKODMXSA-N 447.909 6.263 0 50 IKAA Cc1ccc(C)c(N(CC(=O)Nc2ccc3ccccc3c2)S(=O)(=O)c2ccccc2)c1 2962691 AFHMUMQUNQVEJO-UHFFFAOYSA-N 444.556 5.291 0 50 IKAA Cc1cc(C)c2oc(-c3ccc(Cl)c(NC(=O)Cc4ccc(Cl)cc4)c3)nc2c1 2984585 WAXJJQTXPXIIBX-UHFFFAOYSA-N 425.315 6.600 0 50 IKAA COC(C)(C)[C@H](C)OC(=O)c1[nH]c2c(c1C)C(=O)C[C@H](c1ccc(C(C)(C)C)cc1)C2 4911224 MUICXTJRJWBWTP-FUHWJXTLSA-N 425.569 5.504 0 50 IKAA CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN([C@@H](C)Cc2ncccc2C)CC1 11820577 HXNNJYIRDXLYIB-IBGZPJMESA-N 448.529 5.228 0 50 IKAA Cc1sc2nc(SCc3cccc(Cl)c3)n(Cc3ccccn3)c(=O)c2c1C 17095672 RFIVEHSKHPYFHB-UHFFFAOYSA-N 427.982 5.464 0 50 IKAA CCCCC[C@H](CCC)COC(=O)c1ccccc1C(=O)OC[C@H](CCC)CCCCC 17147808 MTYUOIVEVPTXFX-PSWAGMNNSA-N 446.672 7.993 0 50 IKAA in-vitro CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)NCCc1ccc(Cl)cc1 19642644 HXUHQJZRYIUPJP-UHFFFAOYSA-N 445.009 5.774 0 50 IKAA CC(=O)Nc1ccc(CN2CCC[C@H](c3[nH]ncc3-c3cccc(C(F)(F)F)c3)C2)cc1 42925958 VUOVWLNHHLGGQF-IBGZPJMESA-N 442.485 5.434 0 50 IKAA c1ccc(C[C@@]23N=N[C@@](Cc4ccccc4)([C@@H]4c5ccccc5[C@@H]42)[C@H]2c4ccccc4[C@H]23)cc1 248077358 IQRJNKFXXMODER-YZDYSIASSA-N 438.574 7.191 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CCC3=C4CC[C@@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@H]32)C1 257350200 VNJBUCCXHRSVLO-NSNMAPFWSA-N 428.701 8.104 0 50 IKAA O=C1Nc2c(-c3nc(-c4ccccc4)no3)cccc2C1(c1ccccc1)c1ccccc1 1875320619 HOIPCBHRJFNQEH-UHFFFAOYSA-N 429.479 5.690 0 50 IKAA COc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)ccc2C)cc1 882039 BDHAJQTUWPYWHI-UHFFFAOYSA-N 433.558 5.407 0 50 IKAA Cc1cc2nc(-c3cccc(NC(=O)c4ccc(Br)o4)c3C)oc2cc1C 1167178 XZONXVVPEJBJEW-UHFFFAOYSA-N 425.282 6.028 0 50 IKAA Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(F)cc4F)cc3N2)cc1 1214237 WLKAGXRBMXBQOS-AEFFLSMTSA-N 436.384 5.382 0 50 IKAA O=c1oc2ccccc2c2c1[C@@H](c1ccc(Cl)cc1Cl)Nc1ccc3ccccc3c1-2 2060637 NEAOPFRUFFXGOI-RUZDIDTESA-N 444.317 7.435 0 50 IKAA CCCCOC(=O)c1ccc(N[C@@H](NC(=O)c2cccs2)C(Cl)(Cl)Cl)cc1 2678223 PKIRGGLEENEKHE-KRWDZBQOSA-N 449.787 5.243 0 50 IKAA O=C(Nc1cccc(Cl)c1)c1cc(-c2ccc(Br)cc2)nc2ccccc12 2736406 GUTFELJOICBGKL-UHFFFAOYSA-N 437.724 6.570 0 50 IKAA CC(=O)c1ccccc1OC(=O)Nc1ccc(C)c(NC(=O)Oc2ccccc2C(C)=O)c1 3086154 UKCIAYIDCYNDKX-UHFFFAOYSA-N 446.459 5.622 0 50 IKAA CCN(CC)CCOc1ccc([C@@](O)(Cc2ccc(Cl)cc2)c2ccc(C)cc2)cc1 3875502 SYHDSBBKRLVLFF-HHHXNRCGSA-N 438.011 5.848 0 50 IKAA biogenic,in-man O=C(c1ccccc1)[C@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3cccs3)=NN21 8426636 SGTFEGFRXLHQGV-LAUBAEHRSA-N 439.334 5.263 0 50 IKAA COc1ccccc1NC(=S)N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 8448096 INWQCJWTAMNQCG-UHFFFAOYSA-N 432.589 5.040 0 50 IKAA Cc1ccc(CN2CC[C@H]3[C@H](CCC(=O)N3Cc3cccc(C(F)(F)F)c3)C2)c(C)c1 11870236 HEOUCKQBOQHUMP-GGAORHGYSA-N 430.514 5.335 0 50 IKAA O=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1N1CCN(Cc2ccccc2)CC1 13513981 CCOOTZGSETUZNX-UHFFFAOYSA-N 429.951 5.171 0 50 IKAA Cc1nn(C(C)C)c2nc(C3CC3)cc(C(=O)Nc3ccc(Br)cc3F)c12 13961126 WTCQWWSGZPJQRE-UHFFFAOYSA-N 431.309 5.352 0 50 IKAA Oc1cc(-c2cccnc2)cc2c1OCCN(Cc1ccc(-c3cccc(Cl)c3)o1)C2 14983135 OVNBURBZHIMMCR-UHFFFAOYSA-N 432.907 5.762 0 50 IKAA COc1cccc(CN2CCC[C@@H](NCc3cnc(-c4cccc5ccccc45)nc3)C2)c1 19741115 GDPCTNIIJOCBKH-XMMPIXPASA-N 438.575 5.060 0 50 IKAA Cc1ccccc1CN1CCC(C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)CC1 20905474 KMTUKTIPOYBTDN-UHFFFAOYSA-N 425.532 5.654 0 50 IKAA OCc1ccc(CN2CCc3c([nH]c4ccccc34)[C@H]2c2cccc(C(F)(F)F)c2)o1 20905601 XVFZTSLFEDEOSX-HSZRJFAPSA-N 426.438 5.420 0 50 IKAA FC(F)(F)c1cccc(N2CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)c1 22591989 GVUIBDMKAUXMPZ-UHFFFAOYSA-N 446.900 6.473 0 50 IKAA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(Cl)cc2Cl)C(=O)N1c1ccccc1 135732379 JSOJSWOILFOYBD-PCCBWWKXSA-N 439.298 5.045 0 50 IKAA COc1ccc(/C=C2\C[C@@H]3[C@@H]4CCc5cc(OC)ccc5[C@@H]4CC[C@]3(C)[C@@H]2OC(C)=O)cc1 245253620 JPPVXERJZNMYHM-HBBYQYHRSA-N 446.587 6.185 0 50 IKAA Cc1c(CN(CCc2ccc(F)cc2Cl)CCc2ccc(F)cc2Cl)cnn1C 252483457 FBWAYUPRRCIWBM-UHFFFAOYSA-N 438.349 5.601 0 50 IKAA CCCCOc1ccc([C@H]2N[C@H](c3ccc(OCCCC)cc3)[C@H]3CCC[C@H]2C3=O)cc1 252515861 OEXYIPSQUUMSJA-FPCALVHFSA-N 435.608 6.415 0 50 IKAA COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3C(=O)C[C@]12C 254714888 YWMXOBLUILSCFX-FUWRFSDUSA-N 446.628 5.345 0 50 IKAA CC(=O)c1cccc(NC(=O)[C@H](Sc2nc3ccc(Cl)cc3[nH]2)c2ccccc2)c1 334162627 DDFHFWXSAUWRFT-OAQYLSRUSA-N 435.936 5.891 0 50 IKAA CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)Nc1ccccc1-c1nc(-c2ccccc2)no1 1775976377 QQYKTUYNRHKYOC-YJBOKZPZSA-N 428.319 5.933 0 50 IKAA CN(CC1(c2ccc(Br)cc2)CC1)c1ccc([S@](=N)(=O)C(F)(F)F)cc1 1776003416 NRGNLWPZKUGPKW-SANMLTNESA-N 447.320 5.543 0 50 IKAA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cccs3)c2C(=O)N2CCCCC2)C1 643924 BHPMPNLYBIODNW-OAHLLOKOSA-N 430.639 5.839 0 50 IKAA COc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1NC(=O)c1cccc(C)c1 710964 PUOXXQZECKPDTM-UHFFFAOYSA-N 429.303 5.815 0 50 IKAA CCOc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(F)cc4)nc3c2)cc1 724535 VKZDEHYDHHRABX-UHFFFAOYSA-N 435.480 5.159 0 50 IKAA Brc1ccc(C[C@@H](Cc2nc3ccccc3[nH]2)c2nc3ccccc3[nH]2)cc1 865564 RGZMWEGSLHICGY-INIZCTEOSA-N 431.337 5.771 0 50 IKAA CCOc1ccc2nc(SCC(=O)Nc3cc(Cl)c(OC)cc3OC)sc2c1 1123756 LQISEQHPMZYSBQ-UHFFFAOYSA-N 438.958 5.096 0 50 IKAA COc1ccccc1C(=O)Oc1ccc2c(=O)c(Oc3ccc4ccccc4c3)coc2c1 1772411 OMGNROPAXNMNRU-UHFFFAOYSA-N 438.435 5.966 0 50 IKAA biogenic COc1ccc(C)cc1NC(=O)c1ccc(OCC(=O)Nc2cccc(Cl)c2C)cc1 2837659 UHOYJCXFAOOEDT-UHFFFAOYSA-N 438.911 5.235 0 50 IKAA CCOc1ccccc1NC(=O)c1c(NC(=O)c2ccccc2C)sc2c1CC[C@H](C)C2 2967368 MKKFGVIWGVCBGI-INIZCTEOSA-N 448.588 6.085 0 50 IKAA Cc1ccc(S(=O)(=O)N[C@@H]2c3cccc4cccc(c34)[C@@H]2Sc2ccccn2)cc1 6244539 HUFOBPILAZTOQT-RPWUZVMVSA-N 432.570 5.410 0 50 IKAA COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cccc(F)c2)c(OC)c1 8603967 RNZAGJQEQDMRIV-UHFFFAOYSA-N 434.423 5.094 0 50 IKAA Cc1ccc(-n2ncc3c2CC(C)(C)C[C@@H]3NCc2ccc(Oc3ncccn3)cc2)cc1 11711359 FTRJRMNKXZXXBD-DEOSSOPVSA-N 439.563 5.566 0 50 IKAA O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)C1CCN(Cc2cc3ccccc3[nH]2)CC1 11934598 CULALNCYMOIBSG-UHFFFAOYSA-N 449.558 5.562 0 50 IKAA Cn1c(SCc2ccccc2)nnc1[C@@H]1CCCN(Cc2cc3ccccc3s2)C1 15067034 XTDADCYKYIVXOD-HXUWFJFHSA-N 434.634 5.702 0 50 IKAA O=C(c1ccccc1)[C@@H]1Oc2ccc(Br)cc2[C@H]2CC(c3cccs3)=NN12 15224456 SGTFEGFRXLHQGV-UTKZUKDTSA-N 439.334 5.263 0 50 IKAA Clc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc5ccccc5c4)=NN23)cc1 25577104 KPXCDYNSCDFYFE-RSXGOPAZSA-N 445.349 7.389 0 50 IKAA CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]12 36371278 UBLNLUPLUKPSPP-IKEKUZPUSA-N 428.745 8.105 0 50 IKAA O=C1[C@H]2[C@H]3C=C[C@@H](C3=C3C4CC5CC(C4)CC3C5)[C@H]2C(=O)N1c1cc(Cl)cc(Cl)c1 101664905 GNFWESXQFQMADC-WIHRPGJMSA-N 440.370 5.668 0 50 IKAA CCS(=O)(=O)c1ccccc1Oc1ccc(N[C@H](C)c2ccc(C(F)(F)F)cc2)cc1 465398320 GMAKBLUZCUYYCY-MRXNPFEDSA-N 449.494 6.464 0 50 IKAA Cc1ccccc1-c1nc(CN2CCC(C(=O)N[C@@H](C)CCc3ccccc3)CC2)c(C)o1 1775996535 SQFNCGYMKGHAMN-NRFANRHFSA-N 445.607 5.308 0 50 IKAA Clc1ccc(CCn2c(-c3ccc(Cl)nc3)nnc2N2CCC3(CCCC3)C2)cc1 1875347307 SXNUFLNGRLDOHH-UHFFFAOYSA-N 442.394 5.660 0 50 IKAA CC(=O)n1nc(C(F)(F)F)c2c(-c3ccccc3)c3cc(Br)ccc3nc21 978789 IISVHUQTGRQHSD-UHFFFAOYSA-N 434.215 5.693 0 50 IKAA Cc1ccc(NC(=O)COc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2C)cc1 1120295 VCFMBSDHRJSPNT-UHFFFAOYSA-N 427.500 5.327 0 50 IKAA CCc1ccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 1149365 SLXXNOAMYKANGK-UHFFFAOYSA-N 442.968 5.045 0 50 IKAA CC[C@@H](Sc1nnc2c3ccccc3n(CC)c2n1)C(=O)Nc1nc2ccccc2s1 1176893 BAKDSTOVJIDVJQ-MRXNPFEDSA-N 448.577 5.119 0 50 IKAA COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)cc2)c1 1181591 BGMGYHKULNOADB-UHFFFAOYSA-N 449.557 5.107 0 50 IKAA CCOC(=O)c1sc(NC(=O)c2ccc(Br)s2)nc1-c1ccccc1 1201272 JOKRZAGUPZQNME-UHFFFAOYSA-N 437.340 5.063 0 50 IKAA O=C(Nc1cccc(NC(=O)c2ccccc2Br)c1)c1ccccc1Cl 1203621 MXXGWQWBBNYTLL-UHFFFAOYSA-N 429.701 5.607 0 50 IKAA CCOC(=O)c1sc(NC(=O)/C=C/c2ccc(C(C)(C)C)cc2)c(C(=O)OCC)c1C 2707261 YZRHBZOSJRFCEZ-SDNWHVSQSA-N 443.565 5.359 0 50 IKAA CCOc1ccc(Sc2cc(C(=O)N[C@@H](C)c3ccccc3)c3ccccc3n2)cc1 2948451 LBTMZGMAXORZRD-SFHVURJKSA-N 428.557 6.276 0 50 IKAA CSc1nnc2c(n1)O[C@H]([C@H]1CC=C(C)C[C@@H]1C)Nc1ccc(Br)cc1-2 9557722 JGMCBJMVRNZPQS-PLQHRBFRSA-N 433.375 5.146 0 50 IKAA CCCC(=O)Nc1ccc(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1 9849480 XJSOXHGVJGZKJE-UHFFFAOYSA-N 429.545 6.263 0 50 IKAA COc1ccc(CN(Cc2cccnc2)CC2CCN(C3CCCC3)CC2)c(OC)c1C 12318612 BPKXXLWOCPRZQL-UHFFFAOYSA-N 437.628 5.064 0 50 IKAA COc1ccc([C@@H]2CC(c3ccccc3)=NN2c2c(F)c(F)c(F)c(F)c2F)c(OC)c1 12419978 DHKUDHMOZCNDHR-INIZCTEOSA-N 448.391 5.755 0 50 IKAA CCN(Cc1ccc(Oc2ncccn2)cc1)C[C@H]1CCCN(CCc2cccc(F)c2)C1 12714739 WHRXNERUIONHKB-XMMPIXPASA-N 448.586 5.185 0 50 IKAA C/C=C(\C)CN1CCC(c2nnc(SCc3ccc(F)cc3)n2C[C@H]2CCCO2)CC1 14966331 BNAIMRIFOVURAN-GERYVEDWSA-N 444.620 5.034 0 50 IKAA C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)oc2ccccc23)cc1 15768874 LHEXXZICHSJEJV-QGZVFWFLSA-N 448.544 5.401 0 50 IKAA Cc1ccc(CN2CCN(C(=O)c3cc(-c4cccs4)nc4ccccc34)CC2)cc1 16392108 XAULPPIBWLRBBL-UHFFFAOYSA-N 427.573 5.230 0 50 IKAA CCn1ncc(CN(C)C(=O)c2cc(-c3ccccn3)nc3c(C)c(Cl)ccc23)c1C 17098699 JPIVKKGYDBWEOC-UHFFFAOYSA-N 433.943 5.056 0 50 IKAA CC(C)Oc1ncc(-c2nc(-c3cccc4c3ccn4CCCC(=O)O)no2)cc1Cl 79017208 NFIGDBFIDKDNIG-UHFFFAOYSA-N 440.887 5.059 0 50 IKAA investigational COc1ccc(CN2CCN3CCC[C@H]3[C@@H]2C2CCCCC2)cc1OCc1ccccc1 584904413 MLYBYDDAGOKMAX-LSYYVWMOSA-N 434.624 5.503 0 50 IKAA Cc1ncc(-c2ccc([C@@H]3N(C)c4ccc(F)cc4C(=O)N3c3ccccc3)s2)s1 1772493187 LJAKZGPGLGQTKK-JOCHJYFZSA-N 435.549 6.115 0 50 IKAA O=C(NC[C@H](c1cccs1)N1CCCCC1)c1cc(-c2ccc3ccccc3c2)on1 1775976782 UTWMJGOJPWGOCS-JOCHJYFZSA-N 431.561 5.513 0 50 IKAA CC(C)([C@H](NC(=O)Cc1cc(Cl)ccc1Cl)c1ccc(F)c(F)c1)N1CCCC1 1875361789 BPJGZGDMSHMIDB-OAQYLSRUSA-N 441.349 5.546 0 50 IKAA O=C(Oc1cccc(Nc2ncnc3ccc(Br)cc23)c1)c1cccs1 955734 IIOSMDKVXUOTAQ-UHFFFAOYSA-N 426.295 5.417 0 50 IKAA Cc1ccc(N(CC(=O)Nc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 1214404 NDXUBFQWLSGUKT-UHFFFAOYSA-N 449.359 5.136 0 50 IKAA Fc1cccc(Cl)c1CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1 1812755 SAIDPIYMJXZUSY-UHFFFAOYSA-N 431.323 6.068 0 50 IKAA C1=Nc2c(ccc3ccccc23)Oc2cc(Oc3ccccc3)cc(Oc3ccccc3)c21 2191639 HMVLGUHBERQFSR-UHFFFAOYSA-N 429.475 8.281 0 50 IKAA FC(F)(F)c1cc(Nc2ncnc3scc(-c4ccc(Cl)cc4)c23)ccc1Cl 2680182 FZFLFNTWRYRZKU-UHFFFAOYSA-N 440.277 7.428 0 50 IKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccncc2)cc1 8426660 UMLPMZKGGPUJSG-RBBKRZOGSA-N 436.309 5.095 0 50 IKAA COc1ccc(-c2nn(-c3ccccc3C)cc2CN(C)Cc2nc(C)cs2)cc1F 12072491 JYKIVPMGKMZHBU-UHFFFAOYSA-N 436.556 5.392 0 50 IKAA COc1ccc(NC(=O)c2ccc(CSc3ccc(Br)cc3)cc2)cc1 15685935 XCHZXTWLMBSAOD-UHFFFAOYSA-N 428.351 6.002 0 50 IKAA Cc1cc2nc(-c3cc(NC(=S)NC(=O)c4ccco4)ccc3Cl)oc2cc1C 15746670 LEMQKRZFUAEZKC-UHFFFAOYSA-N 425.897 5.485 0 50 IKAA COc1ccc2ccc(OC)c(/C=C/c3nc4ccccc4c(=O)n3-c3ccccc3)c2c1 16225980 IHSMXLHBGILMSS-BMRADRMJSA-N 434.495 5.727 0 50 IKAA Cc1c(OCc2ccccc2)ccc2c(=O)c(Oc3ccccc3)c(C(F)(F)F)oc12 19898864 PQWDTJVOJZGZHQ-UHFFFAOYSA-N 426.390 6.492 0 50 IKAA CCOc1ccc(C2=C[C@@H](c3cc(Br)ccc3F)n3ncnc3N2)cc1Cl 102664457 JAPMOOOYQDBUHU-KRWDZBQOSA-N 449.711 5.288 0 50 IKAA COc1cccc2cc([C@H]3CC(c4ccco4)=NN3C(=O)c3cccc(F)c3)c(Cl)nc12 170615680 RHSUNEPPRWWHRV-LJQANCHMSA-N 449.869 5.620 0 50 IKAA CC[C@@H]1CCc2c(sc(NC(=O)c3ccc(Br)o3)c2C(=O)OC(C)C)C1 695995 YXUTYHALLXZQSM-LLVKDONJSA-N 440.359 5.436 0 50 IKAA COc1ccc(C(=O)c2sc3nc(-c4cccs4)cc(C(F)(F)F)c3c2N)cc1 988705 ZLGMHJJVFLDMEG-UHFFFAOYSA-N 434.464 5.865 0 50 IKAA O=C(NCCC1=CCCCC1)c1cc(-c2cccnc2)nc2ccc(Br)cc12 1068428 UHXQNWGZNNLKTG-UHFFFAOYSA-N 436.353 5.680 0 50 IKAA Cc1cccc2c(C(=O)Nc3nncs3)cc(-c3cccc(Br)c3)nc12 1073509 HLRHCRUEEJETLT-UHFFFAOYSA-N 425.311 5.077 0 50 IKAA CC(C)c1nc2ccccc2n1C[C@H](O)COc1ccc2ccccc2c1Br 1215985 CFUVKXMWZFVSBB-KRWDZBQOSA-N 439.353 5.515 0 50 IKAA Cc1ccc2[nH]c(C)c(CCNC(=O)c3cc4cc(Cl)cc(Cl)c4oc3=O)c2c1 1424341 JFSYXIVLOZGJBV-UHFFFAOYSA-N 429.303 5.170 0 50 IKAA Cc1ccc(OC(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)cc1C 2079410 PCTDDPUSZMAIBF-UHFFFAOYSA-N 432.317 6.500 0 50 IKAA CCc1sc(N(C(=O)Cc2ccccc2)c2ccccc2C)nc1-c1ccc(OC)cc1 2838739 PTMLASPIRUGCPQ-UHFFFAOYSA-N 442.584 6.597 0 50 IKAA CCc1nn(-c2ccccc2)c2nc(-c3ccc(O)cc3)c3cc(OC)c(OC)cc3c12 2878734 KUFCUTBKPBYUMH-UHFFFAOYSA-N 425.488 5.526 0 50 IKAA O=C(Oc1ccc(Br)cc1)c1nc(SCc2ccccc2)ncc1Cl 8868245 NFKHYABTXKRPIW-UHFFFAOYSA-N 435.730 5.404 0 50 IKAA CC(C)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2cccc(Cl)c2)[C@H]1c1cccs1 9432915 QJLGPRAQDNVALU-FCHUYYIVSA-N 438.980 5.977 0 50 IKAA COc1ccc2cc(CNCc3ccc(C(F)(F)F)cc3)c(-c3ccsc3)nc2c1 11787388 MIZHUZUKUULFCK-UHFFFAOYSA-N 428.479 6.281 0 50 IKAA CCOc1ccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccccc4)=NN32)cc1 12193851 JVXNBKUJGKNQMW-ISKFKSNPSA-N 439.342 6.634 0 50 IKAA COc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2cc(C)oc2C)c1OC 12746565 UNXMTJPLPZJUQA-XMMPIXPASA-N 430.504 5.183 0 50 IKAA COc1cc(CN2CCC[C@H](CCC(=O)Nc3cc(Cl)ccc3OC)C2)ccc1F 14968588 WCRLKABLZZZLCB-MRXNPFEDSA-N 434.939 5.127 0 50 IKAA Cc1ccccc1-c1cnc(-c2ccncc2)nc1[C@@H]1CCCN(Cc2ccc(F)cc2)C1 19334418 GUBFSFLASPJZJT-HSZRJFAPSA-N 438.550 6.033 0 50 IKAA COc1cccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(F)cc4)=NN32)c1OC 25582558 PXEZZSDQPQEYKI-GBXCKJPGSA-N 438.886 5.739 0 50 IKAA CCCCCC1CCC([C@H]2CC[C@H](c3ccc(-c4cc(F)c(F)c(F)c4)cc3)CC2)CC1 263589829 SFGFJCGJXSZYHW-XIFOHQAOSA-N 442.609 9.431 0 50 IKAA O=C(c1cc(-c2ccc3c(c2)CCCC3)on1)N(Cc1ccc(F)cc1)c1ccccn1 1857798673 WARQWYKGKSFOBS-UHFFFAOYSA-N 427.479 5.602 0 50 IKAA Cc1ccc(Oc2sc(-n3nc(C)cc3C)nc2S(=O)(=O)c2ccc(C)cc2)cc1 1857800161 BZPMLNSUUJRIQW-UHFFFAOYSA-N 439.562 5.188 0 50 IKAA CC(C)(C)C(=O)Nc1ccc(-c2cnc(-c3ccc(NC(=O)C(C)(C)C)cc3)nc2)cc1 754778 UWJCNBVLHMBKJR-UHFFFAOYSA-N 430.552 5.780 0 50 IKAA CCCc1cc2c(=O)c(-c3ccc4c(c3)OCCCO4)coc2cc1OC(=O)c1ccco1 1135543 QIVDCGZGRINQRR-UHFFFAOYSA-N 446.455 5.386 0 50 IKAA biogenic Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2C)c2ccccc2C)cc1 1172390 HHCFMMHJLLIUAF-UHFFFAOYSA-N 442.968 5.099 0 50 IKAA CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cccc(OC)c4)cc3)nc2c1 1174629 WAUDSOAYBZHVAQ-UHFFFAOYSA-N 431.517 5.193 0 50 IKAA CCn1c2cc(C)c(C)cc2n2c([C@@H](O)C(Cl)(Cl)Cl)c(-c3ccccc3)nc12 1195083 JYEMRNVTRGQUKT-LJQANCHMSA-N 436.770 5.996 0 50 IKAA O=C(Nc1ccccc1Sc1ccccc1)c1ccccc1I 2875868 LQCMFSPVKAYORJ-UHFFFAOYSA-N 431.298 5.695 0 50 IKAA Cc1ccc2oc(-c3ccc(/C=C/c4ccc(-c5nc6ccccc6o5)cc4)cc3)nc2c1 3146887 SOTPOQQKAUOHRO-BQYQJAHWSA-N 428.491 7.782 0 50 IKAA in-vitro CSc1ccc(CN2CCOc3c(O)cc(-c4nc5ccccc5s4)cc3C2)cc1 14982395 XBPDTYKAJTUDRS-UHFFFAOYSA-N 434.586 5.785 0 50 IKAA CCCc1ccc(-c2cc(C(=O)N3CCN(c4ccccn4)CC3)c3ccccc3n2)cc1 15989347 MQSSSHWRFSJANM-UHFFFAOYSA-N 436.559 5.212 0 50 IKAA COc1cc2nc(-c3ccccc3)c(CN[C@H](C)c3cccs3)cc2c(OC)c1OC 55042455 JDUDVIVGEBKZFF-MRXNPFEDSA-N 434.561 5.840 0 50 IKAA CCC(=O)N1N=C(c2ccsc2)C[C@H]1c1cn(-c2ccccc2)nc1-c1ccccc1 170618400 ACQVEFINFTZBKI-QHCPKHFHSA-N 426.545 5.689 0 50 IKAA Cc1cc(N[C@H](NC(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)C(Cl)(Cl)Cl)no1 239433967 YUUIRIHCCSBENU-CQROYNQRSA-N 426.772 5.278 0 50 IKAA C[C@@H]1O[C@H](n2c3ccccc3c3ccccc32)[C@H](C)O[C@@H]1n1c2ccccc2c2ccccc21 248000779 FPILFFLXHSKNOF-BLQAFSTQSA-N 446.550 7.424 0 50 IKAA O=C(Nc1nnc(-c2ccc(C(F)(F)F)cc2)s1)c1cccc(Br)c1 1873451093 ZDAFQNCUOGCXAQ-UHFFFAOYSA-N 428.233 5.239 0 50 IKAA Cc1cc(C(F)(F)F)nc(SCC(=O)N2c3ccccc3Sc3ccccc32)n1 1051085 XUAQPOJQUNEQSX-UHFFFAOYSA-N 433.480 5.725 0 50 IKAA CCc1ccccc1NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(C)cc1 1220627 QSZBMDHWZLJIEQ-UHFFFAOYSA-N 442.968 5.045 0 50 IKAA CC1(C)CCC(C)(C)c2c1cc(C(=O)Nc1cc(F)c(C(=O)O)c(F)c1)c(O)c2Cl 1909562 PNAWUIKCVQSLFG-UHFFFAOYSA-N 437.870 5.623 0 50 IKAA investigational Cc1ccc(C)c(C(=O)COC(=O)c2ccc3nc4c(nc3c2)-c2cccc3cccc-4c23)c1 2078775 HVSMRQHRZJUDOI-UHFFFAOYSA-N 444.490 6.087 0 50 IKAA COC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)c1c(F)c(F)c(F)c(F)c1F 2115257 TYILYXHOHTUSLZ-UHFFFAOYSA-N 445.340 5.289 0 50 IKAA CCc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(F)cc4)c3)nc2c1 2305225 GBYNESOTYFUPIK-UHFFFAOYSA-N 433.508 5.632 0 50 IKAA C[C@H](NC(=O)c1cc2cc(Br)ccc2oc1=O)c1ccc(C(C)(C)C)cc1 2784808 PYGANGVRBASPBZ-ZDUSSCGKSA-N 428.326 5.344 0 50 IKAA c1cc2c(cc1OCc1ccc(-c3nc4c5c6c(sc5ncn4n3)CCC6)o1)CCC2 2786183 ITXHTKWEGLLUIW-UHFFFAOYSA-N 428.517 5.155 0 50 IKAA Cc1nc(NC(=O)c2ccccc2)sc1-c1csc(Nc2cccc(C(=O)O)c2)n1 2878695 OSNPZCWPYANBAC-UHFFFAOYSA-N 436.518 5.269 0 50 IKAA CCOc1ccc(C(=O)NC(=S)Nc2cc(Cl)c(Cl)cc2Cl)cc1Cl 2991185 JQGSRTCFIDULSU-UHFFFAOYSA-N 438.163 5.826 0 50 IKAA CCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O 3864184 QMMPQHZEHLOIKF-SJORKVTESA-N 429.538 5.038 0 50 IKAA CCCC(=O)N1CCN(c2ccc(NC(=O)c3sc4ccccc4c3Cl)cc2)CC1 4121842 KWEYECLPYPLJFN-UHFFFAOYSA-N 441.984 5.256 0 50 IKAA aggregator Cc1ccccc1CCN1CCC(CN(C(=O)c2cc(C(C)C)on2)C2CCCC2)CC1 12111775 XUBMJIQCSJVSLF-UHFFFAOYSA-N 437.628 5.446 0 50 IKAA Cc1ccccc1CCN1CCC(CN(C(=O)CCc2cccnc2)C2CCCC2)CC1 12300409 FYITUDFOELKMIS-UHFFFAOYSA-N 433.640 5.049 0 50 IKAA O=C(c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1)N1CC[C@@H](C2CCCCC2)C1 12308651 LXLQMACMPUZGNK-XMMPIXPASA-N 447.623 5.167 0 50 IKAA O=C(Nc1ccnn1C1CCN(Cc2cccc(-c3ccco3)c2)CC1)c1ccccc1 14975281 BLVXIWZPWIMUJV-UHFFFAOYSA-N 426.520 5.233 0 50 IKAA CCNC(=O)c1sc2nc(-c3ccc(Cl)cc3Cl)cc(C(F)(F)F)c2c1N 16393966 SGFALCLUTDHTNW-UHFFFAOYSA-N 434.270 5.621 0 50 IKAA O=C(Nc1ccccc1C(F)(F)F)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19629587 FSSASDHRWOQGFL-UHFFFAOYSA-N 439.481 5.645 0 50 IKAA COc1ccc(C2=NN3[C@H](c4ccncc4)Oc4ccc(Br)cc4[C@H]3C2)cc1 238937227 UMLPMZKGGPUJSG-IRLDBZIGSA-N 436.309 5.095 0 50 IKAA COc1cccc(C2=NN3[C@H](c4ccc(Cl)cc4Cl)Oc4ccccc4[C@H]3C2)c1 248177594 BISSNWOBCOYNKF-GGAORHGYSA-N 425.315 6.244 0 50 IKAA Cc1ccc(-c2noc(-c3ccccc3NC(=O)[C@H]3[C@H](C=C(Cl)Cl)C3(C)C)n2)s1 1775975052 CDUWZMPZVCZIAB-SUMWQHHRSA-N 448.375 6.303 0 50 IKAA Cc1ccc([C@H](NC(=O)[C@@H](O)CC2CCC(C(C)(C)C)CC2)c2ccc(Cl)cc2)cc1 1875342636 AGMQVOPJNACQGD-NNPOPPHNSA-N 442.043 6.458 0 50 IKAA CC(C)CN1C[C@@H](c2nc(COc3ccccc3)nn2-c2ccc(C(C)(C)C)cc2)CC1=O 1875348567 VRLCYHYDVPWTHM-FQEVSTJZSA-N 446.595 5.116 0 50 IKAA CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)CCc1ccccc1 794456 BFYQKYUCINVHJM-UHFFFAOYSA-N 432.520 5.308 0 50 IKAA Fc1cnc(Nc2cccc(Br)c2)nc1Nc1cccc(Br)c1 842996 JMFBVEWGVFCOKD-UHFFFAOYSA-N 438.098 5.628 0 50 IKAA CCC(=O)Nc1ccc2nc(SCC(=O)Nc3ccc(Cl)cc3Cl)sc2c1 1139082 WEHKQEVLZYKGNU-UHFFFAOYSA-N 440.377 5.682 0 50 IKAA Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3cccc(Oc4ccccc4)c3)C2=O)c1 1166019 CFBRTPXUUBFYFJ-JCMHNJIXSA-N 444.512 5.462 0 50 IKAA Cc1cccc(-c2cc(C(=O)NCc3cccs3)c3cc(Br)ccc3n2)c1 2730264 HUZMPVJYJAKMBU-UHFFFAOYSA-N 437.362 5.964 0 50 IKAA CCCOC(=O)c1c(NC(=O)c2cc(C)oc2C)sc(C)c1-c1ccc(CCC)cc1 2773731 AORIJGLEXBOJGT-UHFFFAOYSA-N 439.577 6.705 0 50 IKAA Cc1ccc(Cl)cc1NC(=O)CSc1nccc(-c2ccc(OC(F)F)cc2)n1 2793864 MRPSRGWJQHYZCO-UHFFFAOYSA-N 435.883 5.438 0 50 IKAA C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1sc2c(c1C(N)=O)CC[C@@H](C(C)(C)C)C2 2984860 VPUZLNMNCRQKJC-QWHCGFSZSA-N 434.989 5.057 0 50 IKAA Cc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1ccc(C(C)C)cc1 2994915 JAZQPUZMXVACPX-UHFFFAOYSA-N 445.613 6.522 0 50 IKAA COc1ccc(NC(=O)c2cnn(-c3ccccc3)c2NC(=O)c2ccccc2Cl)cc1 3100301 IKJTYIHYWLCCEM-UHFFFAOYSA-N 446.894 5.039 0 50 IKAA CCCCOC(=O)c1c(N)n(-c2cc(Cl)cc(Cl)c2)c2nc3ccccc3nc12 3321832 AVEHAJVMRMKKST-UHFFFAOYSA-N 429.307 5.420 0 50 IKAA CC(C)(C)c1ccc([C@H](N2CCCCC2)[P@](=O)(c2ccccc2)N2CCCCC2)cc1 8306331 NGUXLPQALAJFEY-MXBOTTGLSA-N 438.596 6.558 0 50 IKAA CC1(C)C[C@H](NC(=O)c2ccccc2Cl)C[C@](C)(CNC(=O)c2ccccc2Cl)C1 8455677 NBCPDNQJZGBUMD-FYSMJZIKSA-N 447.406 5.738 0 50 IKAA O=C(NCC12CC3CC(CC(C3)C1)C2)c1cnn2c1N[C@H](c1ccco1)C[C@@H]2C(F)(F)F 12374895 PHVXLAKSMKFXKE-VKGABSAASA-N 448.489 5.083 0 50 IKAA CCSC(SCC)[C@@H]1O[C@H](c2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]21 13976232 LDBUJIGWHJRDNE-OQEHDIDLSA-N 432.607 5.416 0 50 IKAA COc1ccc(NC(=O)CC[C@H]2CCCN(Cc3c[nH]nc3-c3ccccc3)C2)c(C)c1 15064118 LOAANVXDJJHHIO-HXUWFJFHSA-N 432.568 5.025 0 50 IKAA CCc1cc(C(=O)OC)c(NC(=O)c2cc(-c3cccnc3)nc3ccc(C)cc23)s1 17097546 RKWKDCLISILSPL-UHFFFAOYSA-N 431.517 5.268 0 50 IKAA COc1ccc(-n2nc(C3CC3)c3c(C(F)(F)F)cc(-c4cccc(OC)c4)nc32)cc1 20615460 UXRJWYIGZBCFCW-UHFFFAOYSA-N 439.437 6.001 0 50 IKAA CC(=O)c1cc(CN(Cc2cccnc2)C[C@@H]2CCCN(C3CCCCC3)C2)cs1 64143416 LPPZCECTZLGPFM-QFIPXVFZSA-N 425.642 5.393 0 50 IKAA CCOc1ccc(-c2nc(C)c(C(=O)N(C)[C@H]3CCCc4nc(C)sc43)s2)cc1 170624872 HPJUGHVJBYNAOL-SFHVURJKSA-N 427.595 5.432 0 50 IKAA CC(C)(C)c1ccc(Oc2ccc(NC(=O)[C@H]3[C@@H](C(=O)O)[C@H]4C=C[C@H]3[C@@H]3C[C@@H]43)cc2)cc1 229835767 ZRHFBCGGZHHNBG-OVUYMFTPSA-N 431.532 5.484 0 50 IKAA C[C@]12CC[C@H](O)CC1=CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](O)/C(=C\c3ccc(C(F)(F)F)cc3)C[C@H]12 253498544 IVXHYDUXTYURSY-XXRNYFGOSA-N 446.553 6.383 0 50 IKAA Cc1ccc(NC(=O)c2ccc3c(c2)[C@H]2[C@@H]4CC[C@@H](C4)[C@H]2[C@H](c2ccccc2)N3)cc1Cl 1776004632 WISDMXRZAMTKGK-GKKZMGOBSA-N 442.990 7.197 0 50 IKAA O=C(COc1ccccc1Cl)NC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12 1857798927 GPXCQAJNHIVSTQ-GOSISDBHSA-N 439.342 5.802 0 50 IKAA C[C@@H](OCC(F)(F)F)c1nc(-c2ccc(Oc3ccccc3)cc2)nn1[C@H]1CCOC1 1875349097 MLIIFEMEYBYACR-WBVHZDCISA-N 433.430 5.339 0 50 IKAA CC[C@H](C)c1ccc(NC(=O)CN(C)[C@@H](C)c2ccc(-n3cnc4ccccc43)cc2)cc1 2325875409 QRFHFJGMKHTLTN-SFTDATJTSA-N 440.591 6.171 0 50 IKAA COc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccccc2)N2NC=NC2=N3)cc1 633734 VFKJIMSMWKLQNW-ZEQRLZLVSA-N 442.906 5.153 0 50 IKAA COc1ccc(Cl)cc1NC(=O)c1c(NC(=O)C(F)(F)F)sc2c1CCCCC2 644055 RARCXSWKTXRXGS-UHFFFAOYSA-N 446.878 5.432 0 50 IKAA O=C(Cc1ccc(Br)cc1)Nc1ccc(-c2nnc(-c3ccccc3)o2)cc1 693021 MTDHFSGGCRYJSY-UHFFFAOYSA-N 434.293 5.347 0 50 IKAA O=C(Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1)c1ccc2c(c1)OCCO2 1051584 NYGQPPOBIRKRSN-UHFFFAOYSA-N 433.847 5.137 0 50 IKAA O=C(CC1c2ccccc2Oc2ccccc21)Nc1ccccc1C(=O)Nc1ccccn1 1061591 SHCHNOYXJFWIJN-UHFFFAOYSA-N 435.483 5.600 0 50 IKAA COc1ccc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1Br 1173460 YEUNRJQWHROTLX-SXGWCWSVSA-N 438.730 5.348 0 50 IKAA Cc1ccc(C)c(N(CC(=O)Nc2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)c1 1188827 LDNZPZFZLRRLDW-UHFFFAOYSA-N 442.968 5.099 0 50 IKAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(-c2nc3ccccc3o2)cc1 2845555 IYMYFELHROHBDT-ZDUSSCGKSA-N 427.287 6.208 0 50 IKAA COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1ccccc1Br 2885201 URAHYKBOZGOYKC-UHFFFAOYSA-N 439.334 5.987 0 50 IKAA CCN1C(c2ccc(Br)cc2)=NN=C(c2ccccc2)c2cc(Cl)ccc21 3651190 UHBSGOOTKYREAK-UHFFFAOYSA-N 438.756 6.142 0 50 IKAA O=C(c1ccc2oc(CCCc3ccccc3)nc2c1)N1CCC(Oc2cccnc2)CC1 11938524 DUDAKHOGDKJKDA-UHFFFAOYSA-N 441.531 5.082 0 50 IKAA COc1ccc(CNc2nc(C)c(-c3ccn(CCCc4cccc(C)n4)n3)s2)cc1 12150762 FDWDZOMQCQQKPY-UHFFFAOYSA-N 433.581 5.272 0 50 IKAA Cc1ccccc1[C@H]1CCCN(C(=O)c2cc(COc3cccc4cnccc34)on2)C1 12595960 WEVYKDBVBFCILB-FQEVSTJZSA-N 427.504 5.130 0 50 IKAA CCOC(=O)c1c(-n2c(C)cc(/C=C3/SC(=S)N=C3O)c2C)sc2c1CCCC2 17162922 RSLLSIIKDVVSHF-MHWRWJLKSA-N 446.619 5.540 0 50 IKAA Cc1ccc([C@@H]2CCCN2C(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)cc1 21150717 BATOZZBDIWWPAH-NRFANRHFSA-N 432.474 5.620 0 50 IKAA CC1=NN(c2ccc(Cl)cc2)C(=O)[C@]12Cc1cc(C(F)(F)F)ccc1N1CCCC[C@H]12 248012421 JKFFPBPVDGNIPG-RBBKRZOGSA-N 447.888 5.683 0 50 IKAA O=C(NS(=O)(=O)c1csc(-c2ccc(Cl)cc2)n1)c1ccc(C2=CCCC2)cc1 1875343452 JMZXTHAVZHUAOR-UHFFFAOYSA-N 444.965 5.150 0 50 IKAA Cc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2Cc2ccccc2)cc1 1124266 BLBODZFHGYQMDW-UHFFFAOYSA-N 448.979 5.686 0 50 IKAA COc1cc2cc(C(=O)Nc3cccc(C(C)=O)c3)cc(-c3ccc(C)cc3)c2cc1OC 1166388 VOFKOKIATBVCOK-UHFFFAOYSA-N 439.511 6.287 0 50 IKAA CCOc1ccc([C@@H]2CC(=O)c3c([nH]c(C(=O)OCC4CCCCC4)c3C)C2)cc1OC 1425711 LRMGJHTVHZJEHJ-IBGZPJMESA-N 439.552 5.380 0 50 IKAA COc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(Cl)ccc4o3)c2)cc1 2259433 JISZZGMXCKXHJU-UHFFFAOYSA-N 437.908 5.284 0 50 IKAA CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1ccccc1 2443555 BKRICSGFDUBKNV-UHFFFAOYSA-N 440.878 5.368 0 50 IKAA O=C(Nc1ccc(Br)cc1)c1cc(-c2ccc(Cl)s2)nc2ccccc12 2736934 OSUXWHONVFQZTG-UHFFFAOYSA-N 443.753 6.632 0 50 IKAA Cc1cccc(OP(=O)(NC(c2ccccc2)c2ccccc2)Oc2cccc(C)c2)c1 2981327 PFGFOXFKCYYUGX-UHFFFAOYSA-N 443.483 7.249 0 50 IKAA CC(C)c1ccc(N[C@@H](c2ccc(Br)cc2)[P@@]2(=O)OCC[C@@H](C)O2)cc1 6427652 UEIQKGORCSFFPI-YJBDGANESA-N 438.302 6.702 0 50 IKAA CCCSCCCNC(=O)c1ccc(C)c(NC(=O)c2nsc3ccccc23)c1 8599979 PUOOWQBXRJZKMD-UHFFFAOYSA-N 427.595 5.120 0 50 IKAA COc1ccc(-c2ccccc2NC(=O)[C@H]2CCCN(Cc3cc(F)cc(F)c3)C2)cc1 11703898 FAEQBDQAOFCDFX-FQEVSTJZSA-N 436.502 5.491 0 50 IKAA C[C@H](CNC(=O)c1ccccc1C(F)(F)F)Oc1cccc(CN(C)Cc2ccoc2)c1 12279821 SDFADHJBHDGTJB-QGZVFWFLSA-N 446.469 5.128 0 50 IKAA COc1ccc(C(=O)N2CCCC2)c(OC2CCN(Cc3ccc(C(C)C)cc3)CC2)c1 15074422 CPESJBJMIGXTRQ-UHFFFAOYSA-N 436.596 5.098 0 50 IKAA Cc1ccc(-c2cc(C(=O)Nc3cc(C)cc(C)c3)c3cc(Br)ccc3n2)cc1 19642885 PANYLYCIJHZMJK-UHFFFAOYSA-N 445.360 6.842 0 50 IKAA CCn1cc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=S)Nc2ccc(F)cc2)c(C)n1 22170931 PYAMUDTTZOIHAC-HSZRJFAPSA-N 433.556 5.176 0 50 IKAA Clc1ccc2c(c1)[C@@H]1CC(c3ccc(Br)cc3)=NN1C1(CCCCC1)O2 25558597 AIAMFFAXZFBPCQ-IBGZPJMESA-N 431.761 6.306 0 50 IKAA COc1ccc(OC)c(C2=NN(C(=O)c3ccccc3Cl)[C@@H](c3ccccc3F)C2)c1 241923307 UEVJICQAJKDAJI-JOCHJYFZSA-N 438.886 5.488 0 50 IKAA CCCCCCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)/C(=C/c3cnn(C)c3)C[C@H]12 245253574 IBNFQZMCZXLXIE-NDHNDCTFSA-N 448.651 6.290 0 50 IKAA CN(Cc1cccnc1)c1ccc([C@H]2CC[C@H](N(C)C(=O)c3ccc(Cl)cc3)CC2)cc1 252512478 RCESRQWQGZHGCY-PGWJBFNOSA-N 448.010 6.170 0 50 IKAA N=C1Nc2nc3cc4c(cc3n2[C@H](c2cccc(-c3ccc(Cl)cc3)c2)N1)OCCCO4 877843209 OVHHHFKVXHQZLE-JOCHJYFZSA-N 445.910 5.015 0 50 IKAA CC(C)Cc1cc(N[C@H](C)[C@@H]2CCCCN2C(=O)CC(C2CCC2)C2CCC2)ncn1 1875338249 QTFWTWKMUJFFOO-DVECYGJZSA-N 426.649 5.463 0 50 IKAA Clc1ccccc1CSc1nnc2c(n1)O[C@@H](c1ccccn1)Nc1ccccc1-2 713137 UVWINARYGHSNOO-FQEVSTJZSA-N 433.924 5.382 0 50 IKAA COC(=O)C1=CN([C@@H](C)c2ccccc2)C=C(C(=O)OC)C1c1ccc(Cl)cc1Cl 968768 ROUMYKYDXJPWMB-AWEZNQCLSA-N 446.330 5.268 0 50 IKAA Cc1cccc(C)c1OCc1nnc(SCC(=O)Nc2ccc(Cl)cc2Cl)o1 1133955 DTKZLMGZHBCTAH-UHFFFAOYSA-N 438.336 5.303 0 50 IKAA O=C(CSc1nnc(NC(=O)c2ccccc2)s1)c1ccc2c(c1)Cc1ccccc1-2 1156913 DLBQXSAEUHFPMO-UHFFFAOYSA-N 443.553 5.337 0 50 IKAA Fc1ccccc1[C@H]1Oc2ccccc2C2=C1[C@@H](c1ccc(Cl)cc1)N1NC=NC1=N2 2542279 FQYHPBCXTOWINF-DHIUTWEWSA-N 430.870 5.283 0 50 IKAA O=C(Nc1sc2c(c1C(=O)N1CCCCC1)CCCC2)c1cc(F)c(F)cc1Cl 2753506 AOEXGAKKFZCTST-UHFFFAOYSA-N 438.927 5.437 0 50 IKAA CCCCCCNc1nc(N2CCOCC2)nc(N(c2ccccc2)c2ccccc2)n1 2810028 JRERRAKMJYXIBH-UHFFFAOYSA-N 432.572 5.170 0 50 IKAA biogenic Cc1ccc([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4F)nc3O2)cc1 2822674 IFGLJVXSSKBMIN-QFIPXVFZSA-N 430.508 5.782 0 50 IKAA Fc1ccccc1CN1CCC(CN(Cc2cccc3cnccc23)C[C@@H]2CCCO2)CC1 11818032 UFRWPEYBBFJWOR-SANMLTNESA-N 447.598 5.267 0 50 IKAA CCOc1ccc(-c2nc(CN(C)Cc3cccc(-n4nc(C)cc4C)c3)c(C)o2)cc1 12302778 HYXKACSKFVFZKS-UHFFFAOYSA-N 430.552 5.483 0 50 IKAA C[C@H](c1ccccc1)N(CC[C@H](c1ccccc1)[C@H]1CCOC(C)(C)C1)C(=O)c1ccco1 12383798 XQPMDJXRXKQOOF-ZSQFBXSQSA-N 445.603 6.862 0 50 IKAA Cc1cc(C)c2c(NC(=O)c3ccccc3)c([C@H](OC(C)C)c3ccccc3)sc2n1 12446533 SRBQNSRCXUKRNT-HSZRJFAPSA-N 430.573 6.680 0 50 IKAA COc1ccc(-c2n[nH]c(SCC(=O)N(C3CCCCC3)C3CCCCC3)n2)cc1 18169273 XBZVVAAFUTUJBF-UHFFFAOYSA-N 428.602 5.066 0 50 IKAA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3C(=O)c2ccc(Cl)cc2)cc1OC 19879711 WMPBXJROCGQPSD-NBGIEHNGSA-N 448.906 5.110 0 50 IKAA COc1ccc(NC(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)c(OC)c1 20241906 NJAUGBBNFODJLW-UHFFFAOYSA-N 444.575 5.411 0 50 IKAA COc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc5ccccc5c4)=NN23)cc1OC 25576845 GTXCIKPYPKUARR-YWEHKCAJSA-N 436.511 6.099 0 50 IKAA C/C(=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)CO 28876559 AOXXVRDKZLRGTJ-AZIDVCJLSA-N 440.712 7.228 0 50 IKAA endogenous C[C@@H]1[C@@H](c2ccc(Cl)cc2)N[C@@H](c2ccc(Cl)cc2)[C@@H](C)[C@]1(O)Cc1ccccc1 252320699 NATCMOXDTBVZOU-IZVMBHDSSA-N 440.414 6.625 0 50 IKAA CC(=O)O[C@@H]1CC[C@]2(C)C(=CC=C3[C@@H]2CC[C@]2(C)[C@@H]3CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C)C1 256445871 NGEVNHYPVVOXPB-NKRZNVLGSA-N 438.696 7.902 0 50 IKAA COCc1ccc(NC(=O)NCCOc2ccccc2C(F)(F)F)cc1C(F)(F)F 1875290027 JLNVFUDDVAXGBN-UHFFFAOYSA-N 436.352 5.071 0 50 IKAA CC(C)c1cc(C(=O)N2CCC3(CC2)CCN(c2nnc(C(C)C)o2)CC3)c(C(C)C)o1 1875338067 MZDKEXFXSCORKP-UHFFFAOYSA-N 442.604 5.556 0 50 IKAA O=C(NC[C@@H](C(=O)O)c1ccc(F)cc1)c1ccccc1Oc1ccc(Cl)cc1Cl 2325869631 WNWMGOFREARWRG-QGZVFWFLSA-N 448.277 5.523 0 50 IKAA CC1(C)C(=O)[C@@](C)(Cc2ccc(Br)cc2)C(=O)O[C@@H]1c1ccc(Cl)cc1 717934 BYYFUQKQRQJWGX-DYESRHJHSA-N 435.745 5.545 0 50 IKAA COc1cc2c(cc1OC)[C@@H](O)C(C)(C)N(CCC(c1ccccc1)c1ccccc1)C2 755135 LWHIZVSTKKDMAP-HHHXNRCGSA-N 431.576 5.554 0 50 IKAA biogenic CSc1ccc(Cl)c(C(=O)Nc2ccccc2C(=O)NCCOc2ccccc2)c1 2170961 XFHBRXFCPMKUHV-UHFFFAOYSA-N 440.952 5.123 0 50 IKAA CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3cc(C)oc3C)c2C(=O)NC2CC2)C1 6396958 KLCVFPSMJHPFGR-HNNXBMFYSA-N 428.598 5.644 0 50 IKAA O=C(Nc1ccccc1-c1ccccc1)c1cc(-c2ccccn2)nc2ccc(Cl)cc12 6457455 GRDQKSQDQVPOLD-UHFFFAOYSA-N 435.914 6.870 0 50 IKAA O=C(CCc1cccs1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1c(F)cccc1Cl 12459579 YVOLAKLYCMJFPJ-DEOSSOPVSA-N 438.955 6.129 0 50 IKAA O=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)Nc1c(F)cc(F)cc1Br 12858880 GNSBASQDWHEEKN-UHFFFAOYSA-N 443.357 5.147 0 50 IKAA O=C(Nc1nc2ccc(Cl)cc2s1)c1cccc(-c2cc3ccccc3oc2=O)c1 16956739 ROEUVZCQIRMFMM-UHFFFAOYSA-N 432.888 5.975 0 50 IKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@H]([C@@H](C)/C=C/CC(C)C)CC[C@H]32)C1 33949677 CJUZRVVXJPNXNH-DUXVYUJLSA-N 426.685 7.736 0 50 IKAA CC[C@@H](NC(=O)Nc1ncc(CCc2ccccc2)s1)c1ncc(-c2ccccc2)[nH]1 1875352922 GGRNGDKUCMLEGZ-HXUWFJFHSA-N 431.565 5.591 0 50 IKAA O=C(c1cnc(C2CCOCC2)s1)N(c1ccc(Cl)c(Cl)c1)C1CCCC1 1875357220 XLRZIVOICMEMFD-UHFFFAOYSA-N 425.381 5.933 0 50 IKAA CCc1ccccc1NC(=O)COc1ccc2c(=O)c(Oc3cc(C)ccc3C)coc2c1 958133 SAAXXJNFEVIEML-UHFFFAOYSA-N 443.499 5.782 0 50 IKAA aggregator COc1ccc(NC(=O)c2ccco2)cc1NC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl 1115943 KCPRTLDTSBAGQG-GFCCVEGCSA-N 449.290 5.253 0 50 IKAA CCc1ccc2oc(-c3ccc(C)c(NC(=O)c4cc(OC)c(OC)c(OC)c4)c3)nc2c1 1146354 QHNBVYBACUFPJT-UHFFFAOYSA-N 446.503 5.644 0 50 IKAA COc1ccc(CNC(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1 1197075 WXHIBLMLICWORQ-UHFFFAOYSA-N 429.545 5.161 0 50 IKAA CC(C)OC(=O)[C@@H](C)Sc1ncnc2scc(-c3ccc(Br)cc3)c12 1911880 CEKKLOBWPVHSLK-LLVKDONJSA-N 437.384 5.553 0 50 IKAA COC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)c1ccc(OCC(C)C)cc1 2088424 FQUNWEKXNCFODN-UHFFFAOYSA-N 443.952 6.142 0 50 IKAA Cc1ccc(-c2cc(C(=O)NC3CCCCCC3)c3cc(Br)ccc3n2)cc1 2103171 LCSXDXSCLBDOKS-UHFFFAOYSA-N 437.381 6.425 0 50 IKAA O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(F)cc3)N2C(=S)N1C1CCCCC1 2132904 BMOWXGLDTLRSMW-JTHBVZDNSA-N 433.552 5.083 0 50 IKAA biogenic O=C(COc1cc(Cl)c(Cl)cc1Cl)Nc1cc(C(F)(F)F)ccc1Cl 2149397 GQJYGIWKCLNBSO-UHFFFAOYSA-N 433.040 6.337 0 50 IKAA CC(C)c1ccc(OCc2cccc(-c3nc4c5c6c(sc5ncn4n3)CCC6)c2)cc1 2786328 HYUMNUQUOYUVME-UHFFFAOYSA-N 440.572 6.197 0 50 IKAA Fc1ccccc1[C@H]1CC(c2ccc(Br)cc2)=NN1c1ccccc1Cl 4012750 JBCYLPHPRQTOSO-OAQYLSRUSA-N 429.720 6.597 0 50 IKAA CC(C)CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C 4655189 ZVFDTKUVRCTHQE-UHFFFAOYSA-N 446.672 7.993 0 50 IKAA biogenic,in-vitro O=C(Nc1nnc(-c2ccc(Br)cc2)s1)Nc1ccc(Cl)cc1Cl 17161156 YIRDROMSHWIMLY-UHFFFAOYSA-N 444.141 5.918 0 50 IKAA Cc1cccc(C)c1NC(=O)N1CCC[C@H](C(=O)c2ccc(-c3ccccc3)c(F)c2)C1 20536298 YCZOTNUNNHVDSZ-QFIPXVFZSA-N 430.523 6.236 0 50 IKAA O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1c1ccc(Oc2ccc(-c4ccccc4)cc2)cc1)[C@@H]1C[C@@H]31 239164982 NHCHWNYBGKLJJE-DXSZVSTRSA-N 433.507 5.703 0 50 IKAA O[C@@H]1c2ccccc2[C@]2(O)[C@@H]1[C@H](c1ccccc1)[C@H](c1ccccc1)[C@]2(O)c1ccccc1 247747762 QWYCALYVYWPWLT-ZBCYHBTNSA-N 434.535 5.006 0 50 IKAA CN(C)c1nc2ccccc2cc1[C@H]1CC(=O)Nc2cccc3c2c1cn3Cc1ccccc1 263584975 CQHZQYHEQWIFIF-OAQYLSRUSA-N 446.554 5.778 0 50 IKAA biogenic C[C@@]1(Cc2ccc(OC(F)(F)F)cc2)CCCN1C(=O)Nc1cccc(C(F)(F)F)c1 1875305834 JPVGDABZAKWFQK-IBGZPJMESA-N 446.391 6.233 0 50 IKAA Cc1ccc([C@@H](NC(=O)[C@@H](O)CC2CCC(C(C)(C)C)CC2)c2ccc(Cl)cc2)cc1 1875342633 AGMQVOPJNACQGD-HUUZWCPQSA-N 442.043 6.458 0 50 IKAA O=C(Nc1ccc(F)c(Cl)c1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1cccs1)N2 674653 IEYCDARLMVPTPC-SWLSCSKDSA-N 444.841 5.650 0 50 IKAA O=C(CSc1nnc(-c2ccco2)n1Cc1ccco1)c1ccc(-c2ccccc2)cc1 1049796 DFSRSBLNKSOWJO-UHFFFAOYSA-N 441.512 5.821 0 50 IKAA Cc1cc(C)c2nc(-c3cccnc3)cc(C(=O)Nc3ccc(Br)cc3)c2c1 1073488 AGIFIWNISXOOHA-UHFFFAOYSA-N 432.321 5.928 0 50 IKAA O=C1c2ccc(Oc3ccc(Cl)cc3)cc2C(=O)N1c1ccc(Cc2ccncc2)cc1 1120849 KIOJTZGMGBWNAG-UHFFFAOYSA-N 440.886 5.919 0 50 IKAA CCOc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(Cl)c(Cl)c4)cc3n2)cc1 1145910 CUNLYELBKFYVFY-UHFFFAOYSA-N 441.318 5.687 0 50 IKAA Cc1c(NC(=S)NC(=O)Cc2ccccc2)cccc1-c1nc2cc(Cl)ccc2o1 1181413 HCDBPUGUSGSRDF-UHFFFAOYSA-N 435.936 5.512 0 50 IKAA COc1ccc(C(=O)Nc2ccc(O)c(-c3nc4ccccc4o3)c2)cc1Br 1208224 ILGDDTRSJPDYAC-UHFFFAOYSA-N 439.265 5.224 0 50 IKAA O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccccc1)N2)N1CCCc2ccccc21 1213002 AWVSYPBCFRZYQT-XLIONFOSSA-N 426.442 5.136 0 50 IKAA CCCCOc1cccc(C(=O)Nc2ccc(-c3cc4ccccc4oc3=O)c(OC)c2)c1 2121000 QOTOGVDGKZPJHW-UHFFFAOYSA-N 443.499 5.900 0 50 IKAA COC(=O)c1cccc(Nc2nc(-c3ccc(Br)cc3)nc3ccccc23)c1 2317241 QKKZPUHNDJUKOF-UHFFFAOYSA-N 434.293 5.590 0 50 IKAA Cc1cc(C)c(NC(=O)[C@H](C)Sc2nnc(-c3ccccc3)n2-c2ccccc2)c(C)c1 2836989 ZEUZXLMNEQYICR-FQEVSTJZSA-N 442.588 5.979 0 50 IKAA CCOC(=O)c1c(NC(=O)C(c2ccccc2)c2ccccc2)sc2c1C1CCN2CC1 2867354 OSBTTWWJGOGMCX-UHFFFAOYSA-N 446.572 5.393 0 50 IKAA COc1cc(NC(=O)c2ccc(Br)o2)ccc1-c1cc2ccccc2oc1=O 2884115 WXDXUFILIXCXOB-UHFFFAOYSA-N 440.249 5.076 0 50 IKAA COc1ccccc1CCC(=O)N1CCc2c([nH]c3ccccc23)[C@@H]1c1cccc(Cl)c1 11952399 JCZKJIJQJRJGST-MHZLTWQESA-N 444.962 5.937 0 50 IKAA COc1ccc(CSc2nc(-c3ccccc3OC(C)C)n[nH]2)cc1Br 12382820 BBDUNGBJKSOOKJ-UHFFFAOYSA-N 434.359 5.322 0 50 IKAA CC1CCN(c2oc(-c3cccc(Cl)c3)nc2S(=O)(=O)c2ccc(F)cc2)CC1 12417812 DJOJGXFDITWBJG-UHFFFAOYSA-N 434.920 5.203 0 50 IKAA COc1ccc(CN(C(=O)c2ccccc2C(F)(F)F)C2CCCC2)cc1OC(C)C 14879397 PIMRYZQBMFPLFE-UHFFFAOYSA-N 435.486 6.086 0 50 IKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2cccc(F)c2)cc1OC 245247587 WWRJNWKACOOMPF-RDPSFJRHSA-N 438.886 5.739 0 50 IKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@@]2(C)[C@@H]([C@H](C)C(=O)CCC(C)C)CC[C@H]32)C1 257350079 UOYOJYKLYHOIHZ-SNYLZRKQSA-N 442.684 7.139 0 50 IKAA CCOC(=O)c1sc(Nc2ccc(F)cc2F)nc1-c1ccc(N(CC)CC)cc1 1775953437 UZNNDDDSGCMQOQ-UHFFFAOYSA-N 431.508 5.855 0 50 IKAA in-vitro C[C@@H](c1ccc(Cl)cc1)N(C(=O)c1ccc(Cl)cc1Br)c1ccccc1 1875346836 NPZYJORIGRRITN-AWEZNQCLSA-N 449.175 7.164 0 50 IKAA OC[C@@H]1CCCN1Cc1ccccc1CNCc1c(Cl)cccc1Oc1ccccc1 1875358339 RYJYXMIGQAOLIY-QFIPXVFZSA-N 436.983 5.379 0 50 IKAA O=C(CSc1nnc(SCc2cccc3ccccc23)s1)N1CCCCCC1 2332237284 LANFYBNNVDSZIN-UHFFFAOYSA-N 429.636 5.478 0 50 IKAA CC(=O)O[C@H](C(=O)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21)c1ccccc1 1072955 JEBRDMJUKDSQIY-NRFANRHFSA-N 443.446 6.139 0 50 IKAA COc1ccc(-c2nc(NC(=O)c3ccc(F)cc3)sc2-c2ccc(OC)cc2)cc1 1110416 MKTIXPUTGDSOQN-UHFFFAOYSA-N 434.492 5.886 0 50 IKAA COc1ccccc1Oc1c(C)oc2cc(OCC(=O)OCc3ccccc3)ccc2c1=O 1132316 NBAURDJTOBHDMK-UHFFFAOYSA-N 446.455 5.025 0 50 IKAA biogenic CC[C@@]1(C)Cc2c(sc3nc(SC)n4c(SCc5ccccc5)nnc4c23)CO1 1162729 CUSBIKLEJDVCIU-NRFANRHFSA-N 442.635 5.595 0 50 IKAA O=C(COc1ccc(Br)cc1Cl)Nc1ccc(Cl)c(C(F)(F)F)c1 1169041 YJWRJCBKVRDALM-UHFFFAOYSA-N 443.046 5.792 0 50 IKAA Cc1ccc(N(Cc2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)S(C)(=O)=O)cc1C 1179127 NDYBVKAFVUEACW-UHFFFAOYSA-N 442.968 5.175 0 50 IKAA CCOc1ccc(NC(=O)c2cc(-c3ccccc3)nc3ccc(Br)cc23)cc1 2088766 CFUBPFAIVSPHDE-UHFFFAOYSA-N 447.332 6.315 0 50 IKAA O=C1c2ccccc2C(=O)N1c1cccc(-c2csc(Nc3cccc4ccccc34)n2)c1 2186927 QILBMSIHMCIGMZ-UHFFFAOYSA-N 447.519 6.508 0 50 IKAA Cc1ccccc1-c1nc2cc(NC(=S)NC(=O)c3ccc(C(C)C)cc3)ccc2o1 2810302 MQCQQMKELGNHCM-UHFFFAOYSA-N 429.545 6.053 0 50 IKAA O=C(Nc1cc(Cl)c(Cl)cc1Cl)c1sc2cc(Cl)ccc2c1Cl 3202909 JKMZYSFVDRMKHX-UHFFFAOYSA-N 425.551 7.421 0 50 IKAA COc1ccc(CN(C(=O)/C=C/c2ccccc2Cl)C2CC2)cc1OCc1ccco1 15002697 UDXVJJWZLTZERX-UKTHLTGXSA-N 437.923 5.725 0 50 IKAA CCc1c(C)sc(NC(=O)c2sc3ccccc3c2Cl)c1C(=O)N1CCOCC1 16400352 HAVMCDXNFLZRKZ-UHFFFAOYSA-N 448.997 5.212 0 50 IKAA COc1cc(OC)c(CN(CCc2ccccc2)Cc2ccccc2)cc1Br 16662971 ISSLWXWXLXJSEP-UHFFFAOYSA-N 440.381 5.711 0 50 IKAA Cc1cccc(OCCCn2c([C@@H]3CC(=O)N(c4ccccc4)C3)nc3ccccc32)c1 49234960 ITRCQMDAYSHARR-OAQYLSRUSA-N 425.532 5.334 0 50 IKAA CC[C@H](Cc1ccccc1)S(=O)(=O)N[C@H](c1ccc(C)cc1)c1ccccc1Cl 1875342980 BNRRBVDFNVAYMH-ZJSXRUAMSA-N 427.997 5.679 0 50 IKAA CC1(C)CCC[C@H]1n1nc(-c2cccc(OCc3ccccc3)n2)nc1-c1ccccn1 1875346886 DAJPULBHEDVENN-JOCHJYFZSA-N 425.536 5.732 0 50 IKAA Cc1c(C(=O)NCc2ccc(Oc3ccccc3)cc2)oc2ccc(Br)cc12 2050024912 HLEAAVYOFRUQQJ-UHFFFAOYSA-N 436.305 6.226 0 50 IKAA Cc1ccccc1-n1c(SCC(=O)c2c[nH]c3ccccc23)nnc1-c1cccnc1 816359 SZXZUDOZGXNDGB-UHFFFAOYSA-N 425.517 5.094 0 50 IKAA COc1cccc2cc(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(=O)oc12 1115204 JMQYDAPGRZXRDC-UHFFFAOYSA-N 431.288 5.092 0 50 IKAA O=C(COc1ccc(Cl)cc1)Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1 1172826 ZDGFWQYSSLGIMJ-UHFFFAOYSA-N 449.721 5.917 0 50 IKAA COC(=O)c1c(NC(=O)c2cc(-c3ccco3)nc3ccccc23)sc2c1CCCCC2 1200870 UGZMTCZZIVOBJC-UHFFFAOYSA-N 446.528 5.864 0 50 IKAA Cc1ccccc1NC(=O)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccccc1 1228771 IXRJRDZKYFVASP-QNGOZBTKSA-N 435.321 5.167 0 50 IKAA CCOC(=O)c1ccccc1-c1csc(NC(=O)Nc2cccc(C(F)(F)F)c2)n1 1389445 MQMFDZQXWKRTHS-UHFFFAOYSA-N 435.427 5.650 0 50 IKAA Cc1nnc2sc(-c3ccc(NC(=O)COc4ccc(C5CCCCC5)cc4)cc3)nn12 2850498 IDNUWBQYLCASKY-UHFFFAOYSA-N 447.564 5.226 0 50 IKAA Cc1cc2nn(-c3ccc(Cl)cc3)nc2cc1NC(=O)c1cc(Cl)ccc1Cl 2961552 YIQBARYJAWBONA-UHFFFAOYSA-N 431.710 5.941 0 50 IKAA COc1ccc(NC(=O)N2CCC[C@H](C(=O)c3ccc(-c4ccccc4)cc3)C2)c(C)c1 11934408 DLGZXVNRHUTHAY-QHCPKHFHSA-N 428.532 5.797 0 50 IKAA Cc1ccccc1-c1cc2c(c(OC[C@H]3CCOC3)c1)OCCN(C/C=C/c1ccco1)C2 20271407 CMINFWPZFMGVHY-SNXGKTBFSA-N 445.559 5.578 0 50 IKAA Cc1ccc2c(C)c(C(=O)N3CCC(CCC(=O)NCc4ccc(F)cc4)CC3)oc2c1 23311162 VFIULNARUKFQMP-UHFFFAOYSA-N 436.527 5.138 0 50 IKAA CC1(C)[C@@H]2C[C@@H]1CC1=C2[C@@]2(C)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@@]1(C)[C@H]2[Si](C)(C)C 257355677 BYKMOYRAJUZBKE-SJGLQHIESA-N 433.668 5.903 0 50 IKAA COc1ccc(C(C)(C)C)cc1NC(=O)c1cc(-c2ccccn2)nc2ccc(C)cc12 1073980 VEEIXJLXZFNAIZ-UHFFFAOYSA-N 425.532 6.164 0 50 IKAA Cc1ccc(N(CC(=O)Nc2cc(Cl)ccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 1172503 GZVYFWCHKHCEBO-UHFFFAOYSA-N 442.968 5.099 0 50 IKAA CCOc1ccccc1NC(=O)c1c(NC(=O)c2ccccc2F)sc2c1CCCC2 1213146 MSXLTKICSQCJJK-UHFFFAOYSA-N 438.524 5.669 0 50 IKAA O=C(CSc1ncnc2scc(-c3ccccc3)c12)Nc1cccc(Cl)c1Cl 1783380 AYYIAFQZGZAPOQ-UHFFFAOYSA-N 446.384 6.396 0 50 IKAA O=C(Nc1ncc(Cc2ccc(Cl)c(Cl)c2)s1)c1ccc(Br)cc1 1801260 BAOKMTILQAURAM-UHFFFAOYSA-N 442.165 6.056 0 50 IKAA CCCCCOC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccc(Br)cc12 2577095 KRYNCYFSBNJQAW-UHFFFAOYSA-N 432.745 6.665 0 50 IKAA O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)C(c1ccccc1)c1ccccc1 2736536 TUORMDLNYGXKEJ-UHFFFAOYSA-N 439.367 6.888 0 50 IKAA CC(C)(COC(=O)Nc1ccc(C(C)(C)C)cc1)NC(=O)C12CC3CC(CC(C3)C1)C2 4761584 NPASLDCUZMQKAT-UHFFFAOYSA-N 426.601 5.644 0 50 IKAA Cc1c(C(=O)Nc2nc(-c3ccc(F)cc3)ns2)oc2ccc(Br)cc12 8654566 ZNLCGGAWWQQTOE-UHFFFAOYSA-N 432.274 5.414 0 50 IKAA COc1cc2c(cc1NS(=O)(=O)c1ccc(OC)c3ccccc13)oc1ccccc12 8781161 FXLKBAAPLLJLMH-UHFFFAOYSA-N 433.485 5.557 0 50 IKAA CCOc1ccc(Br)cc1/C=C1\SC(=O)N(c2cccc(Cl)c2)C1=O 9295940 OADMCHGDFQJWIP-SXGWCWSVSA-N 438.730 5.742 0 50 IKAA O=C(c1ccc(Oc2ccccc2)cc1)[C@H]1CCCN(C(=O)c2ccc3nccnc3c2)C1 11878895 LYIHLGUREXMNKY-NRFANRHFSA-N 437.499 5.157 0 50 IKAA Cc1ccc2cc(CN(C(=O)C(c3ccccc3)c3ccccc3)C3CC3)c(N(C)C)nc2c1 12034475 RWBOKNLOUBILEO-UHFFFAOYSA-N 449.598 5.932 0 50 IKAA Cc1cc(C)c(CN2CCC(n3nccc3NC(=O)CCOc3ccccc3)CC2)cc1C 12590715 RMMVPSVYWIFOTB-UHFFFAOYSA-N 446.595 5.053 0 50 IKAA O=c1oc2ccccc2c(O)c1[C@@H]1C[C@@H](c2ccc(-c3ccccc3)cc2)Cc2ccccc21 14951505 FVQITOLOYMWVFU-RPLLCQBOSA-N 444.530 7.028 0 50 IKAA biogenic,in-vitro COc1ccc(-n2nc(C)c3c(C(F)F)cc(-c4ccc(Br)cc4)nc32)cc1 20602847 VQNODVDLZNFCJI-UHFFFAOYSA-N 444.279 6.105 0 50 IKAA CCCC[C@H](CC)COc1c2ccsc2c(OC[C@H](CC)CCCC)c2ccsc12 71261111 HATOWNJGYIVNBU-BGYRXZFFSA-N 446.722 9.306 0 50 IKAA in-vitro c1ccc2c(c1)CC1=C(CC3=C(CC4=C(C3)CC3=C(C4)CC4=C(C3)Cc3ccccc3C4)C1)C2 71786642 UBEDTVDLBYCHSI-UHFFFAOYSA-N 440.630 8.242 0 50 IKAA Clc1ccc2c(c1)[C@@H]1CC(c3ccco3)=NN1[C@H](c1ccc(Br)cc1)O2 100708553 DDXKFBPRSRVTLC-PXNSSMCTSA-N 429.701 5.938 0 50 IKAA C[C@@]1(Cc2ccc(F)c(C(F)(F)F)c2)CCCN1C(=O)c1cc(O)nc2ccccc12 2325869367 KTUVDHAUVKGQKA-QFIPXVFZSA-N 432.417 5.336 0 50 IKAA O=C(Nc1ccc(-c2ccc(NC(=O)c3ccc(F)cc3)cc2)cc1)c1ccc(F)cc1 1231735 YDQYWMYQCLMEDC-UHFFFAOYSA-N 428.438 6.136 0 50 IKAA CCc1cc2c(=O)n(-c3ccccc3)c(SCC(=O)c3ccc(Cl)cc3)nc2s1 2070060 ZELVWGMVMJFAOV-UHFFFAOYSA-N 440.977 5.638 0 50 IKAA COc1ccc(C(=O)N[C@H](Nc2cc(Cl)ccc2Cl)C(=O)c2ccccc2)cc1 2682439 HHEQDUHMNROXTG-NRFANRHFSA-N 429.303 5.053 0 50 IKAA Cc1ccc(NC(=O)CSc2nnc(-c3ccc(Br)cc3)o2)cc1Cl 2836526 SWVRZLBNIRLZCU-UHFFFAOYSA-N 438.734 5.192 0 50 IKAA O=C(Oc1ccc(Oc2ccc(OC(=O)c3ccccc3F)cc2)cc1)c1ccccc1F 3129961 IPJPRJVRRCFINP-UHFFFAOYSA-N 446.405 6.196 0 50 IKAA Cc1nc(SCC(=O)Nc2nccs2)sc1Cc1cc(Cl)ccc1Cl 8818949 DJBNCEYFEYSFJB-UHFFFAOYSA-N 430.407 5.536 0 50 IKAA CCCCCCOc1ccc(N2C(=O)C[C@@H](N3CCC(Cc4ccccc4)CC3)C2=O)cc1 9428449 PEAWUHWNJQBCHS-AREMUKBSSA-N 448.607 5.232 0 50 IKAA CCO[C@@H](c1ccccc1)c1ccc2c(c1)CN(Cc1coc3ccccc3c1=O)CCO2 12157418 BOGIDVRUEYXLIJ-NDEPHWFRSA-N 441.527 5.314 0 50 IKAA OCCCn1c(-c2ccc(Br)cc2)cs/c1=N\c1cccc2ccccc12 15746383 OMMLRANMSASXQA-GYHWCHFESA-N 439.378 5.747 0 50 IKAA Cc1ccc(NC(=O)Nc2nnc(CCCOc3ccc(Cl)cc3Cl)s2)cc1 17159700 XWKKQKBGQYSHSC-UHFFFAOYSA-N 437.352 5.809 0 50 IKAA CC(C)(C)C(=O)N[C@H](N(Cc1ccccc1)Cc1ccccc1)C(Cl)(Cl)Cl 19228384 USOJXADMFBVUAQ-GOSISDBHSA-N 427.803 5.547 0 50 IKAA COc1cc(CN2CCN3CCC[C@H]3[C@@H]2C2CCCCC2)ccc1OCc1ccccc1 22859945 PFMDNCYZDXLONP-LSYYVWMOSA-N 434.624 5.503 0 50 IKAA Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CN1CCC[C@@H](C(=O)c2cccnc2)C1 67692131 VOWWRIXMJYJISM-RUZDIDTESA-N 437.543 5.807 0 50 IKAA O=C(CCC(=O)[C@@H](C(=O)c1ccccc1)c1ccccc1)Nc1cccc(C(F)(F)F)c1 100721455 MVPAKGDNDXQWHM-QHCPKHFHSA-N 439.433 5.660 0 50 IKAA O=c1c(-c2ccccc2)c(-c2ccccc2)oc(=NC2CCCCC2)n1C1CCCCC1 245240281 PNKSGAGUBYDKSH-UHFFFAOYSA-N 428.576 6.514 0 50 IKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1CC3 257347596 MBZYKEVPFYHDOH-RGEKOYMOSA-N 428.745 8.559 0 50 IKAA Fc1cccc([C@H]2Cn3cnc(-c4nc(-c5ccc(C(F)(F)F)cc5)no4)c3CO2)c1 263615464 CNTYHBRHPITCDY-QGZVFWFLSA-N 430.361 5.030 0 50 IKAA CC[C@@H](CNC(=O)N1C[C@@H]2CCC[C@]2(C(F)(F)F)C1)Oc1cccc(C(F)(F)F)c1 1875332841 NNJMJZNHYVBLFQ-MPGHIAIKSA-N 438.412 5.237 0 50 IKAA C[C@H](n1nc(-c2ccnc(-n3cncn3)c2)nc1-c1cccc(C(C)(C)C)c1)C(F)(F)F 1875349240 RKVWTAGSFIKBDY-AWEZNQCLSA-N 441.461 5.009 0 50 IKAA CC1(C)C[C@@H](n2c(SCC(=O)c3ccc(Cl)cc3)nc3ccccc3c2=O)CCO1 822729 BGHAAGGQIMUZPS-KRWDZBQOSA-N 442.968 5.155 0 50 IKAA CCOC(=O)c1c(NC(=O)[C@H](CC)Oc2ccc(C)c(C)c2)sc2c1CC[C@H](C)C2 2783031 SHFQALJZOFTQNF-LIRRHRJNSA-N 429.582 5.463 0 50 IKAA O=C(Nc1ccccc1C(=O)NCc1ccc(Cl)cc1)c1ccc(Cl)cc1Cl 2835477 MWHJEYPTMRBUNG-UHFFFAOYSA-N 433.722 5.829 0 50 IKAA Cc1cccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2cccc(C)c2)c1 2838254 VWGMDJQGOIBKSZ-UHFFFAOYSA-N 448.979 5.935 0 50 IKAA CCC[C@@H]1CO[C@](CSC(=S)N2CCCCC2)(c2ccc(Cl)cc2Cl)O1 2874890 CGPFXOVFQCWIPK-BEFAXECRSA-N 434.454 5.866 0 50 IKAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc(Cl)c3C)ccc2Cl)cc1 2885078 YJOSPKJFHDQXLG-UHFFFAOYSA-N 449.359 5.663 0 50 IKAA Cc1ccc2nc(-c3ccccn3)cc(C(=O)Nc3ccccc3Cc3ccccc3)c2c1 6456020 XEUKEXXLCMGDCL-UHFFFAOYSA-N 429.523 6.448 0 50 IKAA Cc1cccnc1-c1cccc2c1O[C@H](CNC(=O)[C@@H]1CCCc3c1[nH]c1ccccc31)C2 11791096 ONYICTGGVHGQPW-WMZHIEFXSA-N 437.543 5.078 0 50 IKAA O=C(CCCc1ccccc1)Nc1ccnn1C1CCN([C@@H]2CCc3ccccc3C2)CC1 12073524 WEUMXDIIBFODCP-AREMUKBSSA-N 442.607 5.039 0 50 IKAA COc1cccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4cccs4)=NN23)c1OC 12196346 OVQJWZVQCJAZKM-VGSWGCGISA-N 426.925 5.661 0 50 IKAA COC(=O)c1sc2nc(CN3CCCCCCC3)ccc2c1NC(=O)c1cccs1 12244767 VTMLDWZOJWFTOS-UHFFFAOYSA-N 443.594 5.163 0 50 IKAA O=C(N[C@H](Cc1nc2ccccc2n1Cc1ccccc1)c1ccccc1)c1ccccc1 12616081 HKWPGCNZLPEBFN-AREMUKBSSA-N 431.539 5.798 0 50 IKAA CC(=O)Nc1ccc(CN2CCc3c([nH]c4ccccc34)[C@H]2c2cnn(C(C)C)c2)cc1 12708798 HNAUWUYJHCNGBL-AREMUKBSSA-N 427.552 5.051 0 50 IKAA Cc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)c3c(F)cccc3Cl)cc2)n1 17013176 KVKGYDHZBGCVCU-UHFFFAOYSA-N 425.895 5.174 0 50 IKAA COc1ccc(-n2nc(C)c3c(C(F)F)cc(-c4ccc(Cl)c(Cl)c4)nc32)cc1 20604208 XMBMBWCNUDUQIA-UHFFFAOYSA-N 434.273 6.649 0 50 IKAA CCCCCCc1c(C)c2cc3c(CC(=O)O)c(-c4ccccc4)oc3c(O)c2oc1=O 1848443504 WYIBQLPZXGVPDA-UHFFFAOYSA-N 434.488 5.970 0 50 IKAA NC(=O)c1ccc(-c2nc(COC(=O)c3cc4c(ccc5ccccc54)o3)cs2)cc1 2325852886 XCPRTPUGHRVCBD-UHFFFAOYSA-N 428.469 5.165 0 50 IKAA Cc1cccc(NC(=O)c2ccc(OCC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)c1C 937241 DASQDYZGHMKZON-UHFFFAOYSA-N 443.330 5.880 0 50 IKAA CCCN(CCC)S(=O)(=O)c1ccc(NC(=O)c2cc(Cl)ccc2Cl)cc1 1114341 CECPGGOJBCLHTB-UHFFFAOYSA-N 429.369 5.056 0 50 IKAA COc1ccc(Br)cc1C(=O)Nc1ccc(-c2nc3cc(C)ccc3o2)cc1 1172847 NEGXNVPPBSWSBR-UHFFFAOYSA-N 437.293 5.827 0 50 IKAA CCCC(=O)Nc1ccc(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)cc1 1180625 XAPCUIYHSQQIMO-UHFFFAOYSA-N 431.561 5.070 0 50 IKAA O=C(OCC(Cl)=C(Cl)Cl)[C@H]1CC=CC[C@H]1C(=O)Nc1cccc2ccccc12 1233723 SNUNBNUHYOFGIT-CVEARBPZSA-N 438.738 5.789 0 50 IKAA CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=O)c1csc2c1CC[C@@H](C)C2 2105141 HXODMTNPWYILDP-OAHLLOKOSA-N 439.602 5.954 0 50 IKAA Cc1nnc(SCC(=O)N2c3ccccc3-c3c(ssc3=S)C2(C)C)s1 2267433 LYRPWYQFIGLUBJ-UHFFFAOYSA-N 437.662 5.740 0 50 IKAA O=C(Nc1cccc2ccccc12)c1ccccc1C(=O)N(c1ccccc1)c1ccccc1 2495691 NAEWKZUYYACBMM-UHFFFAOYSA-N 442.518 7.071 0 50 IKAA Fc1ccccc1[C@H]1C2=C(N=C3NC=NN31)c1cc(Cl)ccc1O[C@H]2c1cccs1 2917896 FRNCNCJPTPYWKG-SFTDATJTSA-N 436.899 5.345 0 50 IKAA CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(C)c(C)c4)cc3)nc2c1 2979291 HPQYMZFGPWFZOH-UHFFFAOYSA-N 429.545 5.801 0 50 IKAA CCCCOc1ccc([C@H]2C=C(Nc3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)cc1 3668662 QCHPYXPGHNQSIV-RUZDIDTESA-N 434.486 6.228 0 50 IKAA COc1ccccc1[C@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3ccccc3)=NN21 9057009 MIPNVFAJZXAGSV-NZQKXSOJSA-N 435.321 5.700 0 50 IKAA Cc1oc(-c2cccc(Oc3ccccc3)c2)nc1CN1CCCC[C@@H]1c1nccn1C 11820053 LHSVEIZNSRIBEW-XMMPIXPASA-N 428.536 5.903 0 50 IKAA COc1cccc(-c2nc(CN(C)Cc3cccc(-n4nc(C)cc4C)c3)c(C)o2)c1OC 11873148 QOOWMCUYBUXBGM-UHFFFAOYSA-N 446.551 5.102 0 50 IKAA O=C1c2ccccc2-c2ccc(-c3nc(-c4cccc(Cl)c4)[nH]c3-c3ccccc3)cc21 13284596 QABFAUPYGZSOMS-UHFFFAOYSA-N 432.910 7.276 0 50 IKAA CCOc1ccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2Cl)cc1Cl 13881475 UNZRLHXTJIVERM-UHFFFAOYSA-N 437.270 5.538 0 50 IKAA O=C(Nc1nnc(-c2ccccc2Br)s1)Nc1ccc(Cl)cc1Cl 17138441 VISFRCJPEOUXES-UHFFFAOYSA-N 444.141 5.918 0 50 IKAA CC[C@H](C)n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(Cl)c(Cl)c3)nc21 20615223 NNGXOBNYLCUBMY-QMMMGPOBSA-N 448.297 6.418 0 50 IKAA Cc1ccc(C2=NN(C(=O)CSC(=S)N3CCCC3)[C@H](c3ccccc3)C2)cc1C 35920423 NTHVFJGJGXMHQA-QFIPXVFZSA-N 437.634 5.095 0 50 IKAA C=C([S@@](=O)c1ccccc1)[Sn](CCCC)(CCCC)CCCC 169827122 LAWROYOJGQCSPP-USOZLSCGSA-N 441.269 6.696 0 50 IKAA CC(C)n1c(-c2ccc(Cl)cc2Cl)nn(CN2CCC[C@H]3CCCC[C@H]32)c1=S 229999366 RWGDUDCBAGTJRV-DNVCBOLYSA-N 439.456 6.581 0 50 IKAA CC1=NN(c2ccc(C)cc2)C(=O)[C@]12Cc1ccccc1N1CC[C@H](Cc3ccccc3)C[C@H]12 248059797 ZRJAPVMBHCFTAR-SHFQUTHWSA-N 449.598 5.788 0 50 IKAA COC(=O)[C@@H]1C[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(C)C 257348587 HEASRFZDYCISJY-SKELBMKASA-N 442.728 8.063 0 50 IKAA Cc1nc([C@H]2CCCN(C(=O)OCC3c4ccccc4-c4ccccc43)C2)sc1C(=O)O 1772715939 BHVSMKMICWPWTQ-INIZCTEOSA-N 448.544 5.278 0 50 IKAA C[C@@H](c1cccc(NC(=O)c2ccccc2)c1)N(C)C(=O)c1cc(O)nc2cc(F)ccc12 1875259875 XAQKAZAQCJWEAI-INIZCTEOSA-N 443.478 5.165 0 50 IKAA O=C(Nc1cc2nn(-c3ccccc3)nc2cc1Cl)c1ccccc1Br 623791 WMPJZEJLEICCQH-UHFFFAOYSA-N 427.689 5.089 0 50 IKAA CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)Nc1cccc(C)c1 662999 CKSRNWTZAHBVTE-UHFFFAOYSA-N 440.521 5.561 0 50 IKAA CC(C)(C)c1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)cc1 1066653 FZYKCGXUKRKZBW-UHFFFAOYSA-N 441.575 5.199 0 50 IKAA CCc1ccc(-c2nc3cc(NC(=O)c4cc(OC)c(OC)c(OC)c4)ccc3o2)cc1 1204244 ZSNRUEJFJWNDFF-UHFFFAOYSA-N 432.476 5.335 0 50 IKAA Cc1ccc(-n2c(SCc3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1 2261720 IGBNSBHCEWRFST-UHFFFAOYSA-N 426.463 6.005 0 50 IKAA O=C(COC(=O)c1cc(-c2ccccc2)nc2ccc(Cl)cc12)c1ccc(Cl)cc1 2312958 BUMHTYOQVKYZSL-UHFFFAOYSA-N 436.294 6.248 0 50 IKAA O=C(Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1)c1ccc(Br)o1 2858413 DLRKEKWHCRPBJN-UHFFFAOYSA-N 433.714 6.225 0 50 IKAA Cc1ccc(C(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCC4)cc1C 2862285 UROZVABJWPIPFX-UHFFFAOYSA-N 446.597 5.528 0 50 IKAA COc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)cc1Br 2880887 VADWHJKMDQXKMJ-UHFFFAOYSA-N 443.263 5.329 0 50 IKAA CCc1ccc(Nc2nnc(-c3cc4cc(Br)ccc4oc3=O)s2)cc1 2986293 LSQDPRKWNAWLBP-UHFFFAOYSA-N 428.311 5.380 0 50 IKAA COc1ccc(C)cc1NC(=O)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 4702115 XUDXPJNTJPZIBO-UHFFFAOYSA-N 428.576 5.711 0 50 IKAA COc1ccc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@@H]2c2cccs2)c(OC)c1 8706496 UFIMGEFGWXDQDG-JOCHJYFZSA-N 446.532 5.043 0 50 IKAA COc1ccc(CN2CCC(n3nccc3NC(=O)Nc3ccccc3C)CC2)c(C)c1C 12198428 DKLZWKOLFRBIBX-UHFFFAOYSA-N 447.583 5.298 0 50 IKAA CCC(=O)N(Cc1cc2ccc(Cl)cc2nc1-c1ccc(OC)cc1)C[C@H]1CCCO1 12247583 WSNJMQWWYFLMEV-JOCHJYFZSA-N 438.955 5.481 0 50 IKAA COc1cccc(-c2nc3ccc(C(=O)N[C@@H](c4ccccc4)c4ccncc4)cc3o2)c1 12306505 OJADLCHMSLUOSN-VWLOTQADSA-N 435.483 5.418 0 50 IKAA Cc1oc(-c2cccc(Oc3ccccc3)c2)nc1CN(C)Cc1ccc2nccnc2c1 14966394 BTXPMTDZEYANHO-UHFFFAOYSA-N 436.515 6.018 0 50 IKAA CCC[C@@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccc(OC)c(OC)c3)=NN12 19879297 LCPAFNONMKQDRC-UTKZUKDTSA-N 431.330 5.136 0 50 IKAA Ic1ccc(/C=C/c2ccc(I)cc2)cc1 71791111 BYEYAZGFUKIZPM-OWOJBTEDSA-N 432.042 5.066 0 50 IKAA Cc1ccc(N2[C@@H]3CC(C)(C)CC(=O)[C@H]3[C@H](c3cnn(C)c3)[C@H]3C(=O)CC(C)(C)C[C@H]32)cc1 244601754 DRHWKDJCLCOTQJ-KWDPJPNCSA-N 447.623 5.080 0 50 IKAA O=C(N[C@H](Oc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl)c1ccc(Cl)cc1 1857800370 PQCTXZGZNSJJGH-CQSZACIVSA-N 447.960 6.152 0 50 IKAA Cc1ccc(-c2cc(C(=O)Nc3ccncc3)c3cc(Br)ccc3n2)cc1C 648464 YGGAEIYQKOOWGM-UHFFFAOYSA-N 432.321 5.928 0 50 IKAA Cc1c(C(=O)NCc2cc3cc(Cl)ccc3[nH]2)c(-c2ccccc2)nn1-c1ccccc1 654374 QOXPQJNNZWCGMH-UHFFFAOYSA-N 440.934 5.912 0 50 IKAA COc1ccc(N2C(=O)c3ccc(C(=O)Nc4ccccc4-c4ccccc4)cc3C2=O)cc1 1085691 BSGMSYLTGWHKSP-UHFFFAOYSA-N 448.478 5.415 0 50 IKAA CCOc1ccc(NC(=O)c2c(NC(=O)c3cccnc3)sc3c2CCCCC3)cc1 1188649 IHMXSBQHESVMEZ-UHFFFAOYSA-N 435.549 5.315 0 50 IKAA Cc1ccc(CSc2nnc(-c3cccnc3)n2-c2ccc(Br)cc2)cc1 1251094 OMCUVOYDYOZPKY-UHFFFAOYSA-N 437.366 5.693 0 50 IKAA CCOc1ccc(-n2cnc3scc(-c4ccc(Br)cc4)c3c2=O)cc1 2286944 ODKRPPURHXQTJQ-UHFFFAOYSA-N 427.323 5.275 0 50 IKAA Cc1nn(C[C@@H](C)C(=O)Nc2ccccc2Sc2ccccc2)c(C)c1Br 2794223 BBKDRULZOBRQMC-CQSZACIVSA-N 444.398 5.688 0 50 IKAA CCCc1sc(N(C(=O)CC)c2ccccc2Cl)nc1-c1ccc(OCC)cc1 2838814 CRVLZNZRIAWSMD-UHFFFAOYSA-N 428.985 6.889 0 50 IKAA COc1ccc(NC(=O)c2cc(C)sc2NC(=O)c2cccc(Br)c2)cc1 2841752 CXCKYMZODZWCKG-UHFFFAOYSA-N 445.338 5.332 0 50 IKAA Cc1ccc([C@H](CC(=O)c2ccc(Br)cc2)[C@@H]2CCCCCCC2=O)cc1 4531608 NBFXIWLPQNJIRE-VXKWHMMOSA-N 427.382 6.654 0 50 IKAA CCCCCCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCc1ccc(C)cc1 5554515 GPLPGYNVKKECLX-UHFFFAOYSA-N 426.556 7.470 0 50 IKAA CC(C)(C)c1ccc([C@H](N2CCCCC2)[P@@](=O)(c2ccccc2)N2CCCCC2)cc1 8306329 NGUXLPQALAJFEY-NEEKEDPPSA-N 438.596 6.558 0 50 IKAA CCCCOc1cccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3)c2)c1 9730798 LCTAIAKFXXJNFU-UHFFFAOYSA-N 447.560 5.245 0 50 IKAA COc1ccc(-c2cc(C(F)F)c3c(=O)[nH]c(=S)n(-c4cccc(C)c4C)c3n2)cc1 20605597 OMQLMCHYRFMNOY-UHFFFAOYSA-N 439.487 5.673 0 50 IKAA Cc1ccc(Cn2nc(C)c(NC(=O)c3cccc(OCc4c(C)noc4C)c3)c2C)cc1 20608233 HOIOTMAFBGWSIC-UHFFFAOYSA-N 444.535 5.293 0 50 IKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@H]32)C1 39942587 YAXRKAKOIWXVHL-KZJWOTPSSA-N 440.712 7.982 0 50 IKAA S=C(Nc1ccccc1)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1cnc2ccccc2n1 225508192 VBEIXGFHOQHODD-QHCPKHFHSA-N 443.963 5.831 0 50 IKAA O=C1[C@H]2[C@H](c3ccccc3)N[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)O[C@H]2c1ccccc1 257348713 IBONGHOLTHILSV-GBLOOVBCSA-N 445.562 6.387 0 50 IKAA COc1cccc2c1ccn2CC(=O)NCCc1cn(Cc2ccccc2)c2ccccc12 888088278 FFDGSOXYOHFIRI-UHFFFAOYSA-N 437.543 5.012 0 50 IKAA COc1ccc(-c2nc(-c3n[nH]c(-c4ccccc4)c3C)n(-c3ccc(Cl)nc3)n2)cc1 1875348197 IYMJDWFTKFUHQA-UHFFFAOYSA-N 442.910 5.357 0 50 IKAA O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)Nc1ccc(Cl)cc1 2775316 KYGQTDXTENPFLO-UHFFFAOYSA-N 426.954 5.380 0 50 IKAA CC[C@H]1CCc2c(sc3ncn4nc(-c5ccc(Cn6cc(Cl)cn6)o5)nc4c23)C1 2789903 GSYSBFRRZLLLDE-LBPRGKRZSA-N 438.944 5.012 0 50 IKAA O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)Nc1ccccc1Cl 2848466 VRZWOGUYLXGYKQ-UHFFFAOYSA-N 426.954 5.380 0 50 IKAA Cc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc5ccccc5c4)nc3c2)c1 2983652 PPPFPBVODUSSBN-UHFFFAOYSA-N 437.524 6.083 0 50 IKAA Cc1ccccc1-c1cccc(CN2CCOc3ccc([C@H](O)c4cccnc4)cc3C2)c1 11838963 FHZFIRMRJXHDBV-LJAQVGFWSA-N 436.555 5.533 0 50 IKAA CC(C)Oc1ccc(CN2CCC(Oc3ccccc3C(=O)N3CCCCC3)CC2)cc1 12588697 BYPJMAQFOPNLAE-UHFFFAOYSA-N 436.596 5.143 0 50 IKAA COc1ccccc1[C@@H](C)N(C)C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1 12712890 FSMXSMJCNWKQNU-CQSZACIVSA-N 434.414 5.114 0 50 IKAA C[C@@H]1C(=O)[C@H](C)[C@H](c2cccc(Br)c2)N[C@@H]1c1cccc(Br)c1 13154601 QLAGUGWBFPPFDV-FRVJLOGJSA-N 437.175 5.439 0 50 IKAA Cc1c(C2(c3c(C)n(C)c4ccccc34)C(=O)N(C)c3ccccc32)c2ccccc2n1C 15016681 PLFSKAZIKSEKBO-UHFFFAOYSA-N 433.555 5.598 0 50 IKAA COc1cccc2c1OCCCN(Cc1nc(-c3cccc(C(F)(F)F)c3)oc1C)C2 15064338 RFOPFVBDBKWCHH-UHFFFAOYSA-N 432.442 5.462 0 50 IKAA CCOc1cc(C(=O)Nc2cccc(-c3cn4ccccc4n3)c2)cc(OCC)c1OCC 16447829 RQVBFKQSJMWEFY-UHFFFAOYSA-N 445.519 5.450 0 50 IKAA COc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccccc3)nc21 20603810 KAXXNRPEBXBAHQ-UHFFFAOYSA-N 429.423 5.138 0 50 IKAA Cn1c(CNC(=O)c2cc(F)ccc2-c2cccc(C(F)(F)F)c2)nc2ccccc21 170625717 MSBNFFCEJLHUTF-UHFFFAOYSA-N 427.401 5.328 0 50 IKAA Cc1ccc([C@H](O)[P@](=O)(O[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)c2ccc(N(C)C)cc2)cc1 239434010 YWKQZWIISXPLLT-XVSLLGIESA-N 443.568 6.133 0 50 IKAA CCOc1ccc(C2=NN3[C@H](c4ccccc4)Oc4ccc(Br)cc4[C@H]3C2)cc1 239434033 YXHIZMKPEVXIID-VWNXMTODSA-N 449.348 6.090 0 50 IKAA CCOc1c(Cl)cc(C(=O)Nc2nc(SCc3ccccc3)ns2)cc1Cl 1857800539 CVBOGMKDEOIDKI-UHFFFAOYSA-N 440.377 5.788 0 50 IKAA Cc1nc(-c2ccc(CC(=O)N[C@@H](CC(=O)O)c3ccc(C(C)(C)C)cc3)cc2)cs1 2325877230 MVLLGNVJQXZWML-NRFANRHFSA-N 436.577 5.291 0 50 IKAA Cc1c(NC(=O)c2sc3cc(Cl)ccc3c2Cl)c(=O)n(-c2ccccc2)n1C 625105 VWSHTFTYJZCRCO-UHFFFAOYSA-N 432.332 5.258 0 50 IKAA COc1cc2c(N3CCCCCC3)cc(O)c(CC(=O)Nc3ccccc3)c2cc1OC 630682 CHORDQYZIDEEOB-UHFFFAOYSA-N 434.536 5.124 0 50 IKAA biogenic Cc1cc(NC(=S)NC(=O)c2ccc3ccccc3c2)ccc1NC(=O)c1ccccc1 678843 COGPPQLXKMHNJN-UHFFFAOYSA-N 439.540 5.527 0 50 IKAA Cc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1Cl)S(=O)(=O)c1ccccc1 1219184 XWCLANBMZHIDSU-UHFFFAOYSA-N 449.359 5.136 0 50 IKAA COc1ccccc1[C@H]1Oc2ccc(Cl)cc2C2=C1[C@@H](c1cccs1)N1NC=NC1=N2 2541785 BWAJXCFVOFBIHP-FGZHOGPDSA-N 448.935 5.214 0 50 IKAA O=c1oc2ccccc2cc1-c1csc(Cc2nc(-c3ccc(Cl)cc3)cs2)n1 2700402 NWUHEUIFOZPWGA-UHFFFAOYSA-N 436.945 6.284 0 50 IKAA O=C(Nc1ccc(I)cc1F)c1ccc(OCc2ccccc2)cc1 2881604 PPENNVJFABVUIN-UHFFFAOYSA-N 447.247 5.262 0 50 IKAA CCOC(=O)[C@H]1CCC2=C1c1c(ccc3ccccc13)N[C@@H]2c1ccc(Br)cc1 2963188 HSGZDBKSGJHBGJ-GBXCKJPGSA-N 448.360 6.496 0 50 IKAA S=C(Nc1cccc(Cl)c1)Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Cl 13329435 NRCGHRUDNUELTJ-UHFFFAOYSA-N 446.190 6.354 0 50 IKAA COc1ccc(-c2ccccc2NC(=O)[C@@H]2CCCN(Cc3cccc(F)c3F)C2)cc1 15071330 PAPPXRHZSSNDHO-HXUWFJFHSA-N 436.502 5.491 0 50 IKAA COc1ccc(-c2nc(CN3CCC[C@H](c4nc5ccccc5o4)C3)c(C)o2)c(OC)c1 20540189 OTENVPSCZFZHSP-KRWDZBQOSA-N 433.508 5.188 0 50 IKAA Nc1ccccc1Oc1ccc(S(=O)(=O)c2ccc(Oc3ccccc3N)cc2)cc1 31351415 FJYCAYKHNVQCJW-UHFFFAOYSA-N 432.501 5.268 0 50 IKAA O=C1CCCC1(CC/C=C/CSc1ccccc1)CC/C=C/CSc1ccccc1 43762898 RAVRDCRPQAXQOY-HMMKTVFPSA-N 436.686 7.983 0 50 IKAA Cc1cc(C(=O)N2CCCC[C@@H]2c2nc(-c3ccccc3)c[nH]2)c2cnn(C(C)C)c2n1 225578395 QDMIVKSGFOKVLS-JOCHJYFZSA-N 428.540 5.078 0 50 IKAA O=C(Cc1csc(-c2ccc(Cl)cc2Cl)n1)Nc1ccc(-c2nnc[nH]2)cc1 303502089 NHRTVZCGZZJWQS-UHFFFAOYSA-N 430.320 5.083 0 50 IKAA Fc1ccc2cc(CNCCc3ccncc3)c(OCCSc3ccccc3)nc2c1 826607793 RHFYUYCOLUWIPK-UHFFFAOYSA-N 433.552 5.272 0 50 IKAA O=C(Nc1ccc(C(F)(F)F)cc1)N[C@H]1CCCc2sc(-c3ccc(F)cc3)nc21 1875318219 KQSYOQYIOBCMLA-INIZCTEOSA-N 435.446 6.167 0 50 IKAA C[C@@H](Nc1ncc(Cl)c(Nc2ccc(F)cc2)n1)c1ncc(-c2ccc(F)cc2)o1 1875328886 QAVVSFTVOHRTCT-GFCCVEGCSA-N 427.842 5.980 0 50 IKAA Cc1cccc(-n2ncc(NC(=O)Nc3cc(C(C)C)nn3-c3ccccc3)c2C(C)C)c1 2325824460 BTXXPHZTTBSEEN-UHFFFAOYSA-N 442.567 6.257 0 50 IKAA Cc1cc2nn(-c3ccc(F)cc3)nc2cc1NC(=O)c1sc2ccccc2c1Cl 1069189 PLXHACKKICFYTI-UHFFFAOYSA-N 436.899 5.988 0 50 IKAA COc1ccc(-c2c(C)oc3cc(OCc4ccccc4Cl)ccc3c2=O)cc1OC 1130543 QMUPOHFMMUKNJR-UHFFFAOYSA-N 436.891 6.018 0 50 IKAA CCc1ccccc1NC(=O)c1ccc2c(c1)C(=O)N(c1cccc(Cl)c1Cl)C2=O 1163626 JALVLUKOKSHHNC-UHFFFAOYSA-N 439.298 5.609 0 50 IKAA COc1cc(/C=C2/N=C(c3ccccc3Cl)OC2=O)ccc1OC(=O)c1ccccc1C 2819477 PXBCOQMGTJWZSU-DEDYPNTBSA-N 447.874 5.221 0 50 IKAA CCCOc1ccc(C(=O)Nc2ccc(C(=O)N[C@@H](C)CCc3ccccc3)cc2)cc1 2841049 NQEZARMNYIBEAM-FQEVSTJZSA-N 430.548 5.479 0 50 IKAA C[C@@H](Sc1nnc(-c2ccc(OCc3ccccc3)cc2)n1-c1ccccc1)C(=O)O 2879189 GZCZUNANFLWYMO-QGZVFWFLSA-N 431.517 5.079 0 50 IKAA Cc1cc(I)ccc1NC(=O)c1ccc(-c2ccc(Cl)cc2)o1 2970882 PAVLAVFAMCUEKY-UHFFFAOYSA-N 437.664 5.765 0 50 IKAA COc1ccc(-n2c(/C=C/c3cccc(Br)c3)nc3ccccc3c2=O)cc1 8431500 CYZOURFAUDNZNR-NTEUORMPSA-N 433.305 5.327 0 50 IKAA CNC(=O)/C(=C/c1ccc(-c2cc(Cl)ccc2Cl)o1)NC(=O)c1ccc(C)cc1 8441264 MTGMPPLNKMLINL-UNOMPAQXSA-N 429.303 5.079 0 50 IKAA CCOc1ccc(CN2CCC(n3nccc3NC(=O)c3ccccc3Cl)CC2)cc1 12372912 JQNPDNZXHDTZPB-UHFFFAOYSA-N 438.959 5.025 0 50 IKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CC(C)C)[C@@H](c3ccc(Cl)cc3)C2=C1O 888089549 MWOYSVJZPPWEFP-JOCHJYFZSA-N 433.939 5.800 0 50 IKAA CCOc1ccc2nc(-c3ccc(NC(=O)N(C)CC4(C(F)(F)F)CC4)cc3)sc2c1 2325839283 OCMHSCLRAJLRTI-UHFFFAOYSA-N 449.498 6.168 0 50 IKAA O=C(Nc1ccc(OCc2ccccc2)cc1)c1cc(-c2ccncc2)nc2ccccc12 1073469 DYYPOHWGHHTOIS-UHFFFAOYSA-N 431.495 6.128 0 50 IKAA O=C(Nc1ccccc1NC(=O)c1scc2c1OCCO2)c1ccc(C(F)(F)F)cc1 1075633 GWOXENZYKKGOLL-UHFFFAOYSA-N 448.422 5.043 0 50 IKAA CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccc(F)cc3)c2C(=O)N2CCCC2)C1 1172395 RDOSWCPUUJVHBS-INIZCTEOSA-N 428.573 5.527 0 50 IKAA O=C(CSc1nc(-c2ccccc2)c2cc(Cl)ccc2n1)N1CCCc2ccccc21 1183081 NAIQWLRNAVMFOD-UHFFFAOYSA-N 445.975 6.022 0 50 IKAA CCCCOc1ccc(C(=O)NC(=S)Nc2c(C)cc(Br)cc2C)cc1 2052354 LCVJPLHZXAELEO-UHFFFAOYSA-N 435.387 5.372 0 50 IKAA COP(=O)(OC)[C@H](Nc1ccc(Cl)c(Cl)c1)c1ccc(Br)cc1 2495565 MUNFYJKZPCJMFW-HNNXBMFYSA-N 439.073 6.353 0 50 IKAA CCc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(OC)cc3)c3cc(C)ccc3n2)cc1 2577079 GPDMMYSRTWBJSJ-UHFFFAOYSA-N 439.511 5.821 0 50 IKAA CC(C)(C)c1ccc(C(=O)N[C@H](SCc2ccccc2)C(Cl)(Cl)Cl)cc1 2672884 FHUPQXSQJORPMC-GOSISDBHSA-N 430.828 6.344 0 50 IKAA O=C(OCc1ccc(S(=O)(=O)c2ccccc2)cc1)C(c1ccccc1)c1ccccc1 2844540 BJCLETZSCJJMHL-UHFFFAOYSA-N 442.536 5.395 0 50 IKAA CCc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccc(F)cc2)cc1 2862377 CMWLUNPMWHNKFK-HSZRJFAPSA-N 447.893 5.893 0 50 IKAA Cc1ccc(C(=O)N/C(=C/c2ccc(Br)cc2)c2nc3ccccc3[nH]2)cc1 3877071 NIJXXEKLLYSRGC-KGENOOAVSA-N 432.321 5.562 0 50 IKAA CCCCOc1cc(S(=O)(=O)Oc2ccc(OCc3ccccc3)cc2)ccc1Cl 1875302567 WPFVDEYBDMPGKH-UHFFFAOYSA-N 446.952 5.866 0 50 IKAA Cc1ccnc(N2CC[C@@H]3C[C@H](NC(=O)[C@H](CC4CCCCC4)C(C)C)CC[C@@H]3C2)n1 1875337777 FPIBKIUOYIMAIB-MOUTVQLLSA-N 426.649 5.139 0 50 IKAA COc1cccc(COc2cccc(NC(=O)c3ccc(C)c(-c4ccccc4)c3)c2C)c1 1875359396 BYQZIGCDDWRICK-UHFFFAOYSA-N 437.539 6.810 0 50 IKAA CC[C@@H](Sc1nnc2c3ccccc3n(CC)c2n1)C(=O)Nc1cccc2ccccc12 707253 VXJVVXGKRNKSQF-OAQYLSRUSA-N 441.560 5.662 0 50 IKAA O=S(=O)(c1ccc(F)cc1)c1nc(-c2ccccc2Cl)oc1NCc1ccco1 1052950 VZDGVROCWISVFX-UHFFFAOYSA-N 432.860 5.172 0 50 IKAA COc1ccc(-n2c(SCc3ccc(Cl)c(Cl)c3)nnc2-c2ccncc2)cc1 1123565 QCLYQEJRDAOBEW-UHFFFAOYSA-N 443.359 5.937 0 50 IKAA CCOc1cc(C(=S)N2CCCCC2)ccc1OC(=O)c1ccc(Cl)cc1Cl 1158678 HUQCUCRFQUTIKR-UHFFFAOYSA-N 438.376 5.773 0 50 IKAA COc1ccc(C2=Cc3cc(OC)c(OC)cc3[C@H](C(Cl)(Cl)Cl)O2)c(OC)c1 2066515 IFKZVLAQFBAJFZ-LJQANCHMSA-N 445.726 5.661 0 50 IKAA biogenic O=C(Nc1nnc(Cc2ccc(Cl)c(Cl)c2)s1)Nc1ccc(Cl)cc1Cl 2324303 OQRGDMJWMGRWRL-UHFFFAOYSA-N 448.162 6.387 0 50 IKAA COc1ccc(-c2n[nH]c(=S)n2C[C@H]2CCCO2)cc1COc1ccc(Cl)c(C)c1 2793185 ZMMBRVWTGVBYCC-GOSISDBHSA-N 445.972 5.336 0 50 IKAA CCOC(=O)c1sc(C)c2c1N[C@H](c1ccc(Cl)cc1)N(C1CCCCC1)C2=O 2813635 DCAXIOCLOFBJQH-FQEVSTJZSA-N 432.973 5.786 0 50 IKAA COc1ccc(C(=O)Nc2c(Cl)cc(Cl)cc2C(=O)Nc2cccc(OC)c2)cc1 2836549 OFUCERAHVANDGC-UHFFFAOYSA-N 445.302 5.515 0 50 IKAA CCc1ccc(C(=O)Nc2ccccc2N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1 2844252 LDAKRRQZAANWNA-UHFFFAOYSA-N 447.966 5.117 0 50 IKAA C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1sc2c(c1C(N)=O)CC[C@H](C(C)(C)C)C2 2984858 VPUZLNMNCRQKJC-STQMWFEESA-N 434.989 5.057 0 50 IKAA Brc1ccc(-c2cn3nc(-c4ccccc4)c(-c4ccccc4)nc3n2)cc1 8854962 HYIDOCUPRFNCBD-UHFFFAOYSA-N 427.305 5.888 0 50 IKAA CCOc1ccc(C(=O)NC(=S)Nc2nc(-c3ccc(C)cc3)cs2)cc1Cl 9357214 OBZQRZIWUMVLIA-UHFFFAOYSA-N 431.970 5.297 0 50 IKAA c1ccc(-c2n[nH]cc2CN(Cc2cccnc2)C[C@@H]2CCCN(C3CCCCC3)C2)cc1 11664611 CFNUTPLAOWDDDF-DEOSSOPVSA-N 443.639 5.519 0 50 IKAA OCC1(Cc2cccc(C(F)(F)F)c2)CCN(Cc2ccccc2OC(F)F)CC1 11839311 WSIJEYIKZYFKPO-UHFFFAOYSA-N 429.429 5.124 0 50 IKAA COc1cc(-c2nc(CN3CCC[C@H](C(=O)CCc4ccccc4)C3)c(C)o2)ccc1F 20999682 PVHSBFJZJUPUFH-NRFANRHFSA-N 436.527 5.212 0 50 IKAA COc1cc(CN2CCc3c([nH]c4ccccc34)[C@H]2c2cccc(O)c2)cc(OC)c1OC 23128420 XZASUGLNIGRPEG-AREMUKBSSA-N 444.531 5.047 0 50 IKAA C[C@]12CC[C@H](O)CC1=CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H](O)/C(=C\c3ccc(Cl)cc3Cl)C[C@H]12 253596680 UVKLEPAXPBFJMQ-AJSHKVMZSA-N 447.446 6.671 0 50 IKAA O=C(c1ccc(Cl)cc1)N1N=C(c2ccco2)C[C@@H]1c1ccccc1Br 328599965 UZUMFDILPYWFEW-GOSISDBHSA-N 429.701 5.687 0 50 IKAA CCCCN1C(=O)CC[C@H](c2nc(-c3ccc(F)c(F)c3)no2)[C@H]1c1ccc(OC)cc1 495245418 BYRCTVRVHCBYML-PGRDOPGGSA-N 441.478 5.271 0 50 IKAA O=C(NC(=S)Nc1ccc2oc(-c3ccc(Cl)cc3)nc2c1)c1ccc(F)cc1 980451 CTMQKZNEOPFGPV-UHFFFAOYSA-N 425.872 5.414 0 50 IKAA Cc1[nH]c2ccc(F)cc2c1CCNC(=O)c1cc2cc(Cl)cc(Cl)c2oc1=O 1075830 WNNCEYRWSCPPQP-UHFFFAOYSA-N 433.266 5.001 0 50 IKAA CC[C@H](C(=O)Nc1ccc(C(=O)O)cc1NC(=O)[C@@H](CC)c1ccccc1)c1ccccc1 1115975 DRKGXSRLBJSWMQ-VXKWHMMOSA-N 444.531 5.649 0 50 IKAA Cc1cc(C)cc(NC(=O)[C@H]2CC23CCN(Cc2ccc(Oc4ncccn4)cc2)CC3)c1 11871397 LPIBFJPCLIHEHW-XMMPIXPASA-N 442.563 5.127 0 50 IKAA CN(C(=O)c1ccccn1)[C@H](Cc1ccccc1)C1CCN(CCCc2ccccc2)CC1 11965532 FWZPXUIOXNRTSW-MUUNZHRXSA-N 441.619 5.110 0 50 IKAA O=C(CC[C@@]1(Cc2ccc3ccccc3c2)CCC(=O)N1)N[C@@H]1CCCc2ccccc21 12002227 XLLDMVPXGBNFNF-NAKRPHOHSA-N 426.560 5.005 0 50 IKAA COc1ccc(NC(=O)CC[C@H]2CCCN(C(=O)c3c[nH]c4ccccc34)C2)cc1Cl 12076600 OVFCHVCZFDGOBX-MRXNPFEDSA-N 439.943 5.101 0 50 IKAA CN(C)[C@H](c1ccccc1)c1nnnn1[C@H](/C=C\c1ccc(Cl)cc1Cl)C(C)(C)C 12381208 SMDIIMSRSWPTII-XCHRBARXSA-N 444.410 5.932 0 50 IKAA Cc1oc(-c2cccc(C(F)(F)F)c2)nc1CN1CCC(OCc2ccccc2)CC1 12429641 XOJPXNHDWAUELD-UHFFFAOYSA-N 430.470 5.850 0 50 IKAA COc1cc(-c2nc(CN3CCC[C@@H]3c3nc4ccc(Cl)cc4[nH]3)c(C)o2)ccc1F 12444697 QEMATBBWSOHTKO-HXUWFJFHSA-N 440.906 5.665 0 50 IKAA COC(=O)c1sc2nc(CN3CCCC[C@H]3C)ccc2c1NC(=O)c1ccc(C)s1 14976732 KLWSFUDLXIINFI-CYBMUJFWSA-N 443.594 5.080 0 50 IKAA O=C(CCN1CCN2CCCC[C@@H]2C1)N1c2ccccc2Sc2ccc(Cl)cc21 19370551 UDGRQZRWGPZOAJ-GOSISDBHSA-N 428.001 5.030 0 50 IKAA CCOP(=O)(OCC)[C@H](Nc1cccc(OC)c1)c1cc(Cl)cc(Cl)c1OC 22017853 RMXWKJNNJBKCHP-IBGZPJMESA-N 448.283 6.387 0 50 IKAA CN1C(=O)N(c2ccc(Cl)c(Cl)c2)[C@H](NC(=O)Nc2ccc(Cl)cc2)C1(C)C 22203733 TWDSUPGOIPOSPD-INIZCTEOSA-N 441.746 5.445 0 50 IKAA c1cncc(CN(Cc2cccc(-n3cccn3)c2)C[C@@H]2CCCN(C3CCCCC3)C2)c1 67846710 DNYQGOODPLIZLG-SANMLTNESA-N 443.639 5.314 0 50 IKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 256415687 FPTJELQXIUUCEY-NCVNPZQTSA-N 430.761 8.495 0 50 IKAA biogenic CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@H]2CC[C@@]2(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]32)CC1=O 257346686 JRLVDQSYDDODPL-OMFXRYKXSA-N 444.700 7.218 0 50 IKAA COc1ccc(NC(=O)c2ccc(COc3ccc(Cl)cc3Cl)cc2)cc1OC 673487 AOZDPIONIUYRRL-UHFFFAOYSA-N 432.303 5.842 0 50 IKAA O=C(c1ccc(Br)cc1)N1N=C(c2ccccc2)C[C@H]1c1nc2ccccc2[nH]1 842138 PZRGNUYBZGGEIO-NRFANRHFSA-N 445.320 5.317 0 50 IKAA COc1ccccc1-c1c(C(F)(F)F)oc2cc(OC(=O)c3ccco3)ccc2c1=O 946480 GSSOKXPOXOMGAM-UHFFFAOYSA-N 430.334 5.300 0 50 IKAA biogenic O=C(Nc1cccc(Cl)c1N1CCOCC1)c1sc2cc(Cl)ccc2c1Cl 1065785 ZDRCSVPEGSPIJU-UHFFFAOYSA-N 441.767 5.950 0 50 IKAA Cc1sc2ncnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)c2c1C 1077458 LFRTVEXUWXMXQJ-UHFFFAOYSA-N 431.892 5.711 0 50 IKAA O=C(NCCNC(=O)c1sc2ccccc2c1Cl)c1sc2ccccc2c1Cl 2131883 QLECHZUHLXYYMC-UHFFFAOYSA-N 449.384 5.583 0 50 IKAA O=C(Nc1cc(-c2nc3ccccc3s2)ccc1Cl)c1ccc(Br)cc1 3002594 SSZNQUNHOOKZMB-UHFFFAOYSA-N 443.753 6.632 0 50 IKAA O=C(NCCSc1ccccn1)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 4088942 HGHGFTSDVSJLCV-UHFFFAOYSA-N 445.632 5.058 0 50 IKAA Cc1ccc(N2N=C(c3c(C)cc(C)cc3C)C[C@H]2c2ccc(Br)cc2)cc1 4528641 LZESEBBQVXTIEY-DEOSSOPVSA-N 433.393 7.038 0 50 IKAA C[C@@H](NC(=O)c1ccc(OC2CCN(CC(C)(C)C)CC2)c(Cl)c1)c1nccs1 11873903 NSOIIUSODXGHHU-OAHLLOKOSA-N 436.021 5.177 0 50 IKAA CCC(CC)C(=O)N(CCOC)Cc1cc2ccc(OC)cc2nc1-c1cccc(C)c1 11913372 JWBYIYLJFUJDCQ-UHFFFAOYSA-N 434.580 5.630 0 50 IKAA C[C@@H](Cc1cccs1)NC(=O)CC[C@@]1(Cc2ccc(-c3ccccc3)cc2)CCC(=O)N1 14964801 LPUYXFSZSBRGIR-DCFHFQCYSA-N 446.616 5.134 0 50 IKAA Cc1ccc2[nH]c(=O)c(-c3cc(-c4ccccc4)c4ccccc4n3)c(-c3ccccc3)c2c1 15659926 JSKZPTCIYURDJY-UHFFFAOYSA-N 438.530 7.386 0 50 IKAA COc1ccc(Cl)cc1NC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 16346526 YPEKZROJRZEEHW-UHFFFAOYSA-N 435.955 5.288 0 50 IKAA CN(C)c1ccc([C@H](CNC(=O)c2c(F)ccc(F)c2F)c2c[nH]c3ccccc23)cc1 170598648 ISXWAZMLRYIVKN-SFHVURJKSA-N 437.465 5.213 0 50 IKAA Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1nnc(Cc2ccccc2F)s1 170623149 HDQMUBKYFVXRQZ-UHFFFAOYSA-N 446.866 5.276 0 50 IKAA CCn1nc(C)c(/C=C2/C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]2O)c1C 253534502 DGHNSOORNPGMCA-PRNDELSXSA-N 426.645 5.278 0 50 IKAA CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@]3(C)CC[C@H]3C(C)(C)CC(=O)C[C@]34C)[C@@H]12 257348519 GOHXLAGZTBVJAJ-WFYNVKTDSA-N 426.729 8.313 0 50 IKAA O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCCC[C@@H]1c1cccc(C(F)(F)F)c1 1875305971 OKKHOMGGHUNNBC-QGZVFWFLSA-N 432.364 6.363 0 50 IKAA COc1ccccc1CN(C(=O)c1cnc(C(C)C)nc1C)c1cccc2cnccc12 1875347483 VPYACTLCRBJGOX-UHFFFAOYSA-N 426.520 5.312 0 50 IKAA Cc1ccc2nc(-c3cccnc3)cc(C(=O)Nc3cc(C(F)(F)F)ccc3F)c2c1 1073747 MVXQQJYIRNKUSV-UHFFFAOYSA-N 425.385 6.015 0 50 IKAA Cc1cc(Cl)ccc1N(CC(=O)Nc1cccc(C)c1C)S(=O)(=O)c1ccccc1 1115939 QWYBVERHFDJBEC-UHFFFAOYSA-N 442.968 5.099 0 50 IKAA O=C1c2ccc(Oc3ccc(Br)cc3)cc2C(=O)N1c1cccc2cccnc12 1154131 IDVFKXTYRNMPFT-UHFFFAOYSA-N 445.272 5.590 0 50 IKAA O=C(NC(=S)Nc1ccc(O)c(-c2nc3ccccc3s2)c1)c1cc2ccccc2o1 2320243 CJBPEMJIVDTINH-UHFFFAOYSA-N 445.525 5.542 0 50 IKAA CC[C@H](Oc1cc(Cl)ccc1Cl)C(=O)Nc1nnc(-c2ccc(OC)cc2)s1 2782993 KKCSJPRAGMVFQN-HNNXBMFYSA-N 438.336 5.317 0 50 IKAA CC(=O)c1ccc(NC(=O)c2cc(-c3ccccc3)nc3ccc(Br)cc23)cc1 2867678 IZZKPKVGFHFCGC-UHFFFAOYSA-N 445.316 6.119 0 50 IKAA Cc1c(-c2ccc(Cl)cc2Cl)nc2ccccc2c1C(=O)Nc1ccc(F)cc1 2922499 FIAHVOUKUPWOOT-UHFFFAOYSA-N 425.290 6.908 0 50 IKAA COc1ccc(C2=Cc3cc(OC)c(OC)cc3[C@H](C(Cl)(Cl)Cl)O2)cc1OC 2930932 FOJOACSAQGXUKD-LJQANCHMSA-N 445.726 5.661 0 50 IKAA COc1cc([C@@H]2c3cc(C)c(C)cc3Nc3c2c(=O)oc2ccccc32)cc(OC)c1OC 8846839 MAJSNNSKEWKTCC-HSZRJFAPSA-N 443.499 5.673 0 50 IKAA COc1ccc([C@@H]2NC(=O)NC(c3ccccc3)=C2c2ccc3ccccc3n2)cc1OC 9090913 RSZIVBFIHKXPIZ-SANMLTNESA-N 437.499 5.174 0 50 IKAA O=C(CCc1ccc2c(c1)OCO2)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccccc1F 12052453 SJNSMRYRSDYLCT-HHHXNRCGSA-N 442.490 5.143 0 50 IKAA Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CN1CCC[C@@H](OCc2cccnc2)C1 12302775 GSLLZVKYBLKOJS-HXUWFJFHSA-N 431.458 5.245 0 50 IKAA COc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4cccs4)=NN23)cc1 13616699 QKMQPWRNLSJQFC-NQIIRXRSSA-N 441.350 5.762 0 50 IKAA CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1-c1cn(CC)c2ccccc12 14136763 JRIPZERMMZFGBA-UHFFFAOYSA-N 433.581 5.287 0 50 IKAA CCOc1cc(-c2nnc(S)n2Cc2ccc(Cl)cc2)cc(OCC)c1OCC 17098706 OWQCJUILLQVUDB-UHFFFAOYSA-N 433.961 5.132 0 50 IKAA CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2OCc2ccc(C)cc2)NC(=S)N1 18093769 CZQHOFMJVZACGI-XMMPIXPASA-N 443.572 5.006 0 50 IKAA COC(=O)c1c(NC(=O)[C@H]2CC(C)=C(C)C[C@H]2C(=O)O)sc(C)c1-c1ccc(F)cc1 19643455 KCBNWMDCHQKKHY-DLBZAZTESA-N 445.512 5.035 0 50 IKAA CC(=O)Nc1ccc(CN2CCC[C@@H](c3n[nH]cc3-c3cccc(C(F)(F)F)c3)C2)cc1 42925961 VUOVWLNHHLGGQF-LJQANCHMSA-N 442.485 5.434 0 50 IKAA CC(=O)Nc1sc(-c2ccc(Oc3ccc(Cl)cc3)cc2)nc1-c1ccc(C)cc1 170623656 KRUKDQUPGALBKW-UHFFFAOYSA-N 434.948 7.190 0 50 IKAA CC(C)c1ccc2c(c1)CCCN2C(=O)c1cc(=O)c2cc(Br)ccc2[nH]1 170626255 ASAZEWOBHYSXPD-UHFFFAOYSA-N 425.326 5.007 0 50 IKAA O=C1C[C@@H](c2cc3ccccc3nc2O)c2c(ccc3c(=O)c(-c4ccccc4)coc23)O1 253623794 MCUMXGHIWSBLRY-SFHVURJKSA-N 435.435 5.155 0 50 IKAA biogenic C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]34C[C@]3(CC[C@@H]3[C@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@H]12 257350063 ULWYRERWMYGJNF-WMKUWWNXSA-N 426.729 7.859 0 50 IKAA O=C(Nc1ccc(-c2ccco2)cc1F)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F 470550032 TWIYOXLLLYFKDH-UHFFFAOYSA-N 449.791 6.196 0 50 IKAA CC(=O)Nc1sc(NC(=O)[C@@H]2[C@H](C=C(Cl)Cl)C2(C)C)nc1-c1cccs1 1775976912 RDYZYCNSQUYOFK-CABZTGNLSA-N 430.382 5.360 0 50 IKAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CCC[C@@H](C4CC4)C3)c12 1875318592 UTWUHDFUYYMHEU-MRXNPFEDSA-N 429.442 5.479 0 50 IKAA COc1c(C)cc(S(=O)(=O)NC(=O)c2cc(-c3ccccc3C)ccc2Cl)cc1C 1875343353 YPBDFTSFRDLUCU-UHFFFAOYSA-N 443.952 5.060 0 50 IKAA Cc1cccc(C(=O)Nc2nnc(-c3ccc(Oc4ccc(Cl)c(C)c4)cc3)s2)c1 2050024819 ATIZQJZWTUBELD-UHFFFAOYSA-N 435.936 6.520 0 50 IKAA Cc1c(Cl)cccc1Oc1ccc(CNC(=O)c2cc(-c3ccc(F)cc3)on2)cc1 2050024940 JWNXOUBSEQLLDF-UHFFFAOYSA-N 436.870 6.165 0 50 IKAA O=c1cc(-c2ccccc2)oc2cc(OCc3cccc(OC(F)(F)F)c3)cc(O)c12 2084329443 DWWWEVWMFGROLE-UHFFFAOYSA-N 428.362 5.643 0 50 IKAA Cc1cccc([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4F)nc3O2)n1 683753 WKEMMTMKQRJDEO-NRFANRHFSA-N 431.496 5.177 0 50 IKAA O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)c1ccc2c(c1)Cc1ccccc1-2 711960 YDRZYKMYBIVNJX-UHFFFAOYSA-N 449.535 6.074 0 50 IKAA Cc1ccccc1CSc1nnc(NC(=O)c2sc3ccccc3c2Cl)s1 1063168 JQJYNRATQJEFBD-UHFFFAOYSA-N 431.995 6.259 0 50 IKAA O=C(COc1cc(Cl)c(Cl)cc1Cl)Nc1ccc2oc(-c3cccnc3)nc2c1 1146235 OPVICPKNQCHZJT-UHFFFAOYSA-N 448.693 5.868 0 50 IKAA Cc1ccc(CSc2nnc3c(n2)O[C@H](c2cc(C)ccc2C)Nc2ccccc2-3)cc1 2094802 BJKMESRJLQLHIT-XMMPIXPASA-N 440.572 6.259 0 50 IKAA NC(=O)c1ccccc1NC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12 2744761 CJNFINJEOCUFMV-UHFFFAOYSA-N 446.304 5.016 0 50 IKAA CCOC(=O)c1c(-c2ccc3ccccc3c2)csc1NC(=O)c1cccc(OC)c1 2759904 MYVBCWFDEPNLPU-UHFFFAOYSA-N 431.513 6.006 0 50 IKAA CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)[C@]1(C)CC1(Cl)Cl 2764561 VMWAZQLMNIJGHM-SFHVURJKSA-N 428.337 5.123 0 50 IKAA CC[C@H]1CCc2c(sc(NC(=O)[C@@H](CC)Oc3ccc(C)c(C)c3)c2C(=O)OC)C1 2777177 WUVXBKQJODUBRR-QFBILLFUSA-N 429.582 5.463 0 50 IKAA COc1cc(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)c(OC)cc1Cl 2886494 TYPBCQLLCYFKJW-UHFFFAOYSA-N 435.332 5.291 0 50 IKAA O=C(NC1CCCC1)c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1S2 3050054 FMCZXZBEFPHNTI-UHFFFAOYSA-N 446.547 5.810 0 50 IKAA aggregator CCCCOc1ccc([C@@H]2C(=O)N(C3CCCCC3)CC(=O)N2C2CCCCC2)cc1 4673078 BGLNNYUZJHIGGC-RUZDIDTESA-N 426.601 5.243 0 50 IKAA CC(C)CN1C(=O)c2ccccc2[C@@H](C(=O)Nc2cccc(Cl)c2)[C@@H]1c1cccs1 9432914 QJLGPRAQDNVALU-YADHBBJMSA-N 438.980 5.977 0 50 IKAA COc1ccc(-c2ccccc2NC(=O)[C@@H]2CCCN(Cc3c(F)cccc3F)C2)cc1 12208075 PPNDSXCLZLEOMC-LJQANCHMSA-N 436.502 5.491 0 50 IKAA CCc1nnc2sc(-c3ccc(C)c(NC(=O)COc4cc(C)ccc4C(C)C)c3)nn12 16162645 QDMQIYNDNZCIMZ-UHFFFAOYSA-N 449.580 5.173 0 50 IKAA COC1=C[C@H](CC(=O)c2ccc(OC)cc2)[C@@H](C(=O)c2ccccc2Cl)C=C1OC 16671669 DMCOXOSWPXOEFP-LPHOPBHVSA-N 426.896 5.111 0 50 IKAA C[C@H](CNC(=O)c1cccc2ccccc12)Oc1cccc(CN(C)Cc2ccsc2)c1 20208885 YUNLPSXNCPEEJK-HXUWFJFHSA-N 444.600 5.731 0 50 IKAA c1ccc(N2CCN(CCCN3CCC(Sc4ccc5ccccc5n4)CC3)CC2)cc1 38992183 ISEBAGCOGKQJEY-UHFFFAOYSA-N 446.664 5.004 0 50 IKAA Fc1ccc(C2=NN3[C@H](c4ccccc4F)Oc4ccc(Br)cc4[C@H]3C2)cc1 100739818 GYYYAKLPCFPAHB-IRLDBZIGSA-N 441.275 5.970 0 50 IKAA FC(F)(F)c1cccc([C@H](NCc2ccc(Cl)cc2Br)c2nnc[nH]2)c1 170594064 GDHARFBQAGXSKF-HNNXBMFYSA-N 445.670 5.119 0 50 IKAA COc1cc(N2CCc3ccccc3[C@@H]2CCCc2ccccc2)nc(C(F)(F)F)n1 1875342885 LRRHMPVSLMNCRZ-FQEVSTJZSA-N 427.470 5.631 0 50 IKAA CCCc1ccc2c(N)c(C(=O)N3CCC(Oc4ccc(Cl)cc4)CC3)sc2n1 2325822869 SNGDOUUMISLGDV-UHFFFAOYSA-N 429.973 5.168 0 50 IKAA O[C@H](COc1ccccc1)CN(Cc1ccc(-c2ccccc2C(F)(F)F)o1)C1CC1 2325870405 WHKJOZIWDQDFMX-SFHVURJKSA-N 431.454 5.370 0 50 IKAA Cc1cccc(-c2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)c3ccccc3n2)c1 688889 JBOYBXCTDVLNFH-UHFFFAOYSA-N 441.962 5.826 0 50 IKAA O=C(NC(=S)Nc1cccc(C(F)(F)F)c1)c1cc(Br)ccc1Cl 1000637 XVLUTROIQYVHRS-UHFFFAOYSA-N 437.668 5.248 0 50 IKAA CCCC(=O)Nc1ccccc1NC(=O)COc1ccc(C(C)C)cc1Br 1148368 VHJPHVDXZPNANS-UHFFFAOYSA-N 433.346 5.329 0 50 IKAA Cc1c(Nc2nc3ccccc3nc2Nc2cccc(F)c2)c(=O)n(-c2ccccc2)n1C 1184105 PAJFJCYZLDOQNV-UHFFFAOYSA-N 440.482 5.054 0 50 IKAA Cc1ccccc1C(=O)N[C@@H](Oc1ccc(Br)cc1)C(Cl)(Cl)Cl 1450865 VBMAQNCPKARRBN-HNNXBMFYSA-N 437.548 5.263 0 50 IKAA CCCCN(CCCC)C[C@H](O)c1cc(-c2ccc(Cl)cc2)nc2cc(Cl)ccc12 1671998 XZINJFBYGWCMQT-VWLOTQADSA-N 445.434 7.144 0 50 IKAA CC[C@H](Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)coc2c1)C(=O)OCc1ccccc1 1904887 CIDKUDVRSJZCPL-QHCPKHFHSA-N 448.902 6.014 0 50 IKAA CC(=O)Oc1c(Br)c(Br)c(-c2ccc(C)cc2)c2ccc(C)cc12 2506182 ALTBUGVYUSHTGD-UHFFFAOYSA-N 448.154 6.574 0 50 IKAA O=C(Cc1ccccc1)N[C@@H](Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl 2667199 VOCRQEFRQGFMQQ-OAHLLOKOSA-N 426.558 5.461 0 50 IKAA CCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Cl)c(Cl)c3)N2C1=O 3127852 TYOQUHHAICNGLI-TZIWHRDSSA-N 442.346 5.553 0 50 IKAA CCOC(=O)c1[nH]c2c(c1Cc1ccccc1)C(=O)C[C@@H](c1ccc(C(C)(C)C)cc1)C2 4912676 HGLBUAJKABWNRX-FQEVSTJZSA-N 429.560 5.992 0 50 IKAA Cc1cc(N[C@H](c2nnc(-c3ccccc3)o2)c2ccccc2F)ccc1Br 8594512 NEWCCLJHUOWNOG-FQEVSTJZSA-N 438.300 6.148 0 50 IKAA COc1cc(-c2ccc(SC)cc2)cc2c1OCCN(C(=O)Cc1ccsc1)C2 15000472 LGPIZIYLYLKEJY-UHFFFAOYSA-N 425.575 5.109 0 50 IKAA CCc1ccc(CN2CCC(Oc3cc(Cl)ccc3C(=O)N3CCCCC3)CC2)o1 15073893 AKOMYUYEVYFARE-UHFFFAOYSA-N 430.976 5.165 0 50 IKAA Clc1ccc2c(c1)[C@H]1CC(c3ccc4ccccc4c3)=NN1[C@H](c1ccccc1Cl)O2 19924590 VVAKELWTLYPLHW-RSXGOPAZSA-N 445.349 7.389 0 50 IKAA C[C@@H](NC(=O)c1ccc(Oc2cccc(Cl)c2Cl)cc1)c1nnc2ccccn12 170638544 DBGGHEAQZVWGHO-CYBMUJFWSA-N 427.291 5.319 0 50 IKAA O=C(Nc1ccc(-c2ccc(NC(=O)[C@@H]3[C@H]4CCCC[C@H]43)cc2)cc1)C1[C@H]2CCCC[C@H]12 245377416 LBIJPBFILQNBGT-IIDPJMFPSA-N 428.576 6.103 0 50 IKAA CC1=C[C@H](C)[C@@]2(COC(=O)Nc3ccccc3)CO[C@@H](c3ccc4c(c3)OCO4)[C@H]1[C@@H]2C 252427585 HXADOUZMDIXEOH-AJEPBGTPSA-N 435.520 5.570 0 50 IKAA CC(=O)O[C@@]12CC[C@@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@]4(C)CC[C@@H]3[C@]1(C)CC[C@@H](O)C2 257348575 HBEWKQFSPOXTPI-USPXGUJQSA-N 446.716 7.154 0 50 IKAA Cc1cc(C)c(-n2c(O)nnc2S[C@@H](C)C(=O)Nc2c(C)cccc2C(C)C)c(C)c1 1875349113 MXPWHYANDFJQOZ-SFHVURJKSA-N 438.597 5.449 0 50 IKAA CC[C@@H](C)c1ccc(OCC(=O)Nc2nc(-c3ccc(OC)c(OC)c3)cs2)cc1 1117828 BAWQIXCQYCILQB-OAHLLOKOSA-N 426.538 5.358 0 50 IKAA Cc1ccc2oc(C(=O)Nc3sc4c(c3C(=O)NCc3ccco3)CCC4)c(C)c2c1 1131141 UZDSMQFFHBBCFA-UHFFFAOYSA-N 434.517 5.375 0 50 IKAA CCOc1cc(C(=O)NC(=S)Nc2ccc3ccccc3c2)cc(OCC)c1OCC 1173336 VZJLLIGDFWRFDR-UHFFFAOYSA-N 438.549 5.163 0 50 IKAA CCCCc1c(-c2ccc(C(C)=O)s2)sc(-c2ccc(C(C)=O)s2)c1CCCC 2518943 SNBKONQJUURSIS-UHFFFAOYSA-N 444.687 8.296 0 50 IKAA Cc1cc(OCC(=O)OCc2ccccc2)c2c(C)c(Cc3ccccc3)c(=O)oc2c1 2810380 HMKUPNWHYDEIJZ-UHFFFAOYSA-N 428.484 5.123 0 50 IKAA CCCCN(CCCC)C(=O)Nc1ccc(C)c(NC(=O)N(CCCC)CCCC)c1 4774904 NMCJLWHQVDLBQO-UHFFFAOYSA-N 432.653 6.863 0 50 IKAA O=C(OCc1ccc(Cl)c(Cl)c1)c1cccc(-c2nnc(-c3ccccc3)o2)c1 8384186 VMPIDNLRNOFPNQ-UHFFFAOYSA-N 425.271 6.067 0 50 IKAA O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nnc(-c2ccc(Br)cc2)s1 9046130 YPPXHMYZMGBZCK-UHFFFAOYSA-N 444.141 5.918 0 50 IKAA CN(CC1CCN(CCc2ccc(F)cc2)CC1)C(=O)c1cc(C2CC2)nc2ccccc12 12075252 VTNFIWDDMVUJPH-UHFFFAOYSA-N 445.582 5.278 0 50 IKAA COc1cccc(CNc2nc(C)c(-c3ccn(Cc4ccccc4F)n3)s2)c1OC 15007945 ZXLURECUOGHCMX-UHFFFAOYSA-N 438.528 5.132 0 50 IKAA O=C1N[C@H](c2ccccc2)Nc2c1sc1nc(C(F)(F)F)cc(-c3cccs3)c21 17097465 QNAIODIQDKFPSE-QGZVFWFLSA-N 431.464 5.898 0 50 IKAA Cc1sc2[nH]c(=S)n(-c3ccc(Cc4ccncc4)cc3)c(=O)c2c1-c1ccccc1 19634706 OWPSBUODWOHAOH-UHFFFAOYSA-N 441.581 6.071 0 50 IKAA c1ccc(N2[C@H]3c4ccccc4CCN3N(c3ccccc3)[C@H]3c4ccccc4CCN32)cc1 25694455 APMRCQAMZADPEL-KYJUHHDHSA-N 444.582 5.957 0 50 IKAA Fc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccccc2F)cc1 39944184 GYYYAKLPCFPAHB-UNMCSNQZSA-N 441.275 5.970 0 50 IKAA COc1ccc(C2=NN3[C@H](c4ccncc4)Oc4c(Cl)cc(Cl)cc4[C@H]3C2)cc1 239284729 BYTIUKYIBNXDOK-IRLDBZIGSA-N 426.303 5.639 0 50 IKAA CC(=O)O[C@@H]1CC[C@]2(C)C(=C(C)C[C@@H]3[C@@H]2CC[C@@]2(C)[C@@H]3CC[C@]2(OC(C)=O)C(C)=O)C1 257358020 RHCMLATVDLNRMC-XDKOGBTOSA-N 430.585 5.162 0 50 IKAA Cc1ccccc1S(=O)(=O)N1N=C(c2ccccc2Cl)C[C@H]1c1ccccc1Cl 408525631 LXHATTFCJWHYEC-NRFANRHFSA-N 445.371 5.842 0 50 IKAA Cc1oc(-c2ccccc2)nc1CCNC(=O)c1ccc(CN(C)c2ccccc2)cc1 2325864251 JYEJGWOTWWWIBT-UHFFFAOYSA-N 425.532 5.259 0 50 IKAA COc1ccc(NC(=O)c2ccccc2NC(=O)c2ccccc2Oc2ccccc2)cc1 1064105 FEQPIPXFTUYDRG-UHFFFAOYSA-N 438.483 5.992 0 50 IKAA Cc1ccccc1C(=O)Nc1cc(NC(=O)c2ccccc2C)cc(C(=O)NC(C)(C)C)c1 1178645 UPTYYNCGXNBXLZ-UHFFFAOYSA-N 443.547 5.336 0 50 IKAA COc1ccc(C(=O)N/C(=C/c2ccc(Br)cc2)c2nc3ccccc3[nH]2)cc1 3876460 MLALGXASONXJIF-KGENOOAVSA-N 448.320 5.262 0 50 IKAA C[C@H]1C(=O)CC[C@H]2[C@]3(C)CC[C@@]4(C)[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@]4(C)[C@H]3CC[C@@]21C 4097720 OFMXGFHWLZPCFL-SVRPQWSVSA-N 426.729 8.457 0 50 IKAA biogenic,in-vitro O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1nc2ccccc2nc1N1CCCCC1 8607732 IFDHHTQFQDYRNS-UHFFFAOYSA-N 434.849 5.545 0 50 IKAA Cc1cccc(-n2c(-c3ccccc3)cn3c(-c4ccccc4)c(-c4ccccc4)nc23)c1 8846614 XXBMWHQBGMTJEK-UHFFFAOYSA-N 425.535 7.434 0 50 IKAA CC(C)CCC(=O)N1CCC[C@@H](c2nc(-c3cccnc3)ncc2-c2ccccc2F)C1 11966135 DTXVTMQADWQGHQ-HXUWFJFHSA-N 432.543 5.487 0 50 IKAA Cc1ccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4Cl)CC3)cc2)c(C)c1 55537535 VZNBGPVWSFFBMO-UHFFFAOYSA-N 433.983 5.531 0 50 IKAA Cc1cc(C)cc(NC(=O)Nc2ccc(Nc3nc(C)cc(N4CCCCC4)n3)cc2)c1 72438085 FNWBXCPYYTVVEP-UHFFFAOYSA-N 430.556 5.780 0 50 IKAA CCn1nc(C)c(/C=C2\C[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2O)c1C 118921908 DGHNSOORNPGMCA-VGPWYMMASA-N 426.645 5.278 0 50 IKAA Cc1cc(CSc2ccccc2C(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)no1 2325822911 VWGAWRDEYLAZIK-UHFFFAOYSA-N 442.968 5.612 0 50 IKAA CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1ccc(Cl)cc1Cl 1119164 XDGPBKGYTJQYAY-UHFFFAOYSA-N 441.771 5.656 0 50 IKAA Cc1cc(NC(=O)c2ccccc2Br)ccc1NC(=O)c1cc2ccccc2o1 1147722 PFEKJDVLXBQLPH-UHFFFAOYSA-N 449.304 6.008 0 50 IKAA O=C(Nc1nnc(CSCc2ccccc2F)s1)Nc1ccc(Cl)cc1Cl 2359679 XXGBADMGJPMSIR-UHFFFAOYSA-N 443.356 6.061 0 50 IKAA O=C(Cc1ccc(Cl)cc1)NC(=S)Nc1nc2c(Cl)c(Cl)ccc2s1 2886655 JVHBHZGBCYGYLJ-UHFFFAOYSA-N 430.769 5.312 0 50 IKAA CCOc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(C)cc4)ccc3o2)cc1 2979150 AUOZYDXSTFGBMG-UHFFFAOYSA-N 431.517 5.329 0 50 IKAA COc1ccc(-c2nc3cc(NC(=O)C(c4ccccc4)c4ccccc4)ccc3o2)cc1 2997739 HVQCILAZYHNLQB-UHFFFAOYSA-N 434.495 6.274 0 50 IKAA Cc1cc(C2(c3ccc(O)c(C)c3)C(=O)N(Cc3ccccc3)c3ccccc32)ccc1O 4012644 SCZMRGCHZCTHHC-UHFFFAOYSA-N 435.523 5.596 0 50 IKAA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@]3(C)c2ccc(Br)cc2)cc1 8431677 URAQWUKSEIIJRB-UPVQGACJSA-N 449.348 5.874 0 50 IKAA COc1ccc(OC)c([C@@H]2CC(=O)c3c([nH]c(C(=O)OC4CCCCCCC4)c3C)C2)c1 9559777 QRLZCSPODIWRTK-KRWDZBQOSA-N 439.552 5.523 0 50 IKAA O=C1c2cccc3cccc(c23)C(=O)N1CCCSc1nc(-c2ccc(Cl)cc2)n[nH]1 12080459 SKLDCFGRSYTZLQ-UHFFFAOYSA-N 448.935 5.057 0 50 IKAA COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257347330 FDKJNVMJOZNFQP-SDFOEOCLSA-N 430.629 6.086 0 50 IKAA O=C(O)c1cccc([C@@H]2CCCN(C(=O)OCC3c4ccccc4-c4ccccc43)C2)c1 1857781398 OIRMISLFVDQAFG-HXUWFJFHSA-N 427.500 5.513 0 50 IKAA CCc1nc(Cl)c(CC)c(N2CC[C@H](N(C)C(=O)[C@H](CC3CCCCC3)C(C)C)C2)n1 1875336271 BIDFYKIUZMZWCG-PZJWPPBQSA-N 449.083 5.535 0 50 IKAA NC[C@@H](C(=O)Nc1nc2cccc(Cl)c2n1Cc1ccccc1)c1ccccc1Cl 2325824932 WEGBKPBDQKKOGE-QGZVFWFLSA-N 439.346 5.072 0 50 IKAA CNc1nc(C)ccc1C(=O)N[C@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl 2325825221 JCQSTVDWOIIWHX-OAQYLSRUSA-N 442.346 5.193 0 50 IKAA Cc1ccccc1O[C@H]1C(=O)N(c2cccc(C(F)(F)F)c2)[C@H]1c1ccc2c(c1)OCO2 720509 QWWVMSACURUBBB-FCHUYYIVSA-N 441.405 5.278 0 50 IKAA Cc1cccc(-c2cc(C(=O)N3C[C@H](C)O[C@@H](C)C3)c3cc(Br)ccc3n2)c1 1002780 PCMGKSSLHNILFN-HOTGVXAUSA-N 439.353 5.222 0 50 IKAA COC(=O)c1ccc(COc2ccc3c(=O)c(-c4ccccc4OC)c(C)oc3c2)cc1 1454466 BGEAXAUDUHHHLV-UHFFFAOYSA-N 430.456 5.143 0 50 IKAA biogenic C[C@H](Sc1ncnc2sc3c(c12)CCCC3)C(=O)Nc1ccc(Br)cc1 1789813 GPTZDXFLKGIAJR-NSHDSACASA-N 448.411 5.452 0 50 IKAA O=C(NC(=S)Nc1ccccc1N1CCCCC1)c1sc2ccccc2c1Cl 2211706 FCKYAGRTFQBCHP-UHFFFAOYSA-N 429.998 5.672 0 50 IKAA Cc1oc2cc(OCc3c(F)c(F)c(F)c(F)c3F)ccc2c(=O)c1Oc1ccccc1 2317256 ZHJZBWNVIDVTOC-UHFFFAOYSA-N 448.343 6.168 0 50 IKAA COc1ccc(NC(=O)C(Nc2ccc(OC)cc2)(c2ccccc2)c2ccccc2)cc1 2785420 IOTYLBQFIGGSTJ-UHFFFAOYSA-N 438.527 5.698 0 50 IKAA CCCCC(=O)Nc1ccc(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2)cc1OC 2819047 CZPMGUDHTMOMHD-MDWZMJQESA-N 445.972 5.004 0 50 IKAA Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)C12CC3CC(CC(C3)C1)C2 8454516 DSURHARUJIVIQE-UHFFFAOYSA-N 432.395 6.010 0 50 IKAA COc1ccc(-c2nc3sc(CCNC(=O)c4ccc(C(C)(C)C)cc4)c(C)n3n2)cc1 8601722 KYYFWVXEEPNORQ-UHFFFAOYSA-N 448.592 5.045 0 50 IKAA CCCCSc1nnc2c(n1)O[C@H](c1c[nH]nc1-c1ccccc1)Nc1ccccc1-2 9557280 UJJSJJBYNKZDDP-OAQYLSRUSA-N 430.537 5.324 0 50 IKAA O=C(c1ccccc1)[C@H](Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)c1ccccc1 11692361 HYHLFHFPRMJRCH-GDLZYMKVSA-N 432.475 6.463 0 50 IKAA COc1ccc(NC(=O)CC[C@@H]2CCCN(Cc3cccc(C(F)(F)F)c3)C2)c(C)c1 11753534 FMRJTABDCCPCDD-SFHVURJKSA-N 434.502 5.653 0 50 IKAA C[C@H](NC(=O)CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1)c1ccccc1Cl 14977394 HJUAQDUINGFGCZ-HNNXBMFYSA-N 444.362 5.656 0 50 IKAA Cc1ccccc1-c1cc(C(=O)Nc2cc(Cl)cc(Cl)c2)c2cccc(Cl)c2n1 19634861 NCPWRQXRIPDOTJ-UHFFFAOYSA-N 441.745 7.423 0 50 IKAA COC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1sc2cccc(F)c2c1Cl 19644055 RRPPTSTXJXPLQA-UHFFFAOYSA-N 445.924 6.461 0 50 IKAA Cc1cc(Cl)cc(Cl)c1OCC(=O)Nc1cccc(-c2nc3ccccc3[nH]2)c1 22215614 XTHNZZDRYQLYAE-UHFFFAOYSA-N 426.303 5.863 0 50 IKAA CCN(c1ccc2ccccc2c1)[C@@H](NC(=O)/C=C/c1ccccc1)C(Cl)(Cl)Cl 27496331 OUGIKJIJGQNZKU-OWSFEGEDSA-N 447.793 6.192 0 50 IKAA CCN1CCC[C@@H](NC(=O)c2ccccc2Nc2ccnc3c(C(F)(F)F)cccc23)C1 71770916 UHAUAYGYPVRSST-MRXNPFEDSA-N 442.485 5.211 0 50 IKAA CCOc1ccccc1C(=O)N1CCC(N[C@H](C)CC(C)(C)c2c[nH]c3ccccc23)CC1 253416051 SAHUJVWGHCKPRP-HXUWFJFHSA-N 447.623 5.517 0 50 IKAA Cc1nc2c(Oc3cc(Cl)c(Br)cc3Br)ncnc2s1 1875328911 RVFTYHIRHDSLTJ-UHFFFAOYSA-N 435.528 5.365 0 50 IKAA Cc1ccnc(N2CC[C@@H]3C[C@H](NC(=O)[C@@H](CC4CCCCC4)C(C)C)CC[C@H]3C2)n1 1875337778 FPIBKIUOYIMAIB-QPXUXIHVSA-N 426.649 5.139 0 50 IKAA CN(C(=O)Nc1cccc2c(NC(=O)N(C)C3CCCCC3)cccc12)C1CCCCC1 640602 BUEWFUNALYATRZ-UHFFFAOYSA-N 436.600 6.433 0 50 IKAA COc1ccc(NC(=O)c2ccccc2NC(=O)c2sc3ccccc3c2Cl)cc1 1119740 OEMMTHNNCUXDAT-UHFFFAOYSA-N 436.920 6.068 0 50 IKAA COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccccc4Cl)ccc3o2)cc1 1170108 SCZJBRYXRDNVRV-UHFFFAOYSA-N 437.908 5.284 0 50 IKAA COc1ccc(OC)c(COc2ccc(-c3nc4sc5c(c4c(=O)[nH]3)CCCC5)cc2)c1 1198573 UENGVCKJRBCTHB-UHFFFAOYSA-N 448.544 5.127 0 50 IKAA CSc1nnc2c(n1)O[C@H](c1ccc(C(C)C)cc1)Nc1ccc(Br)cc1-2 2073705 DFBVLBHKBFTSJY-GOSISDBHSA-N 443.370 5.650 0 50 IKAA CCOC(=O)c1c(NC(=O)CSc2ccccc2)sc(C)c1-c1ccc(OC)cc1 2105497 MSILOIAAVILNSE-UHFFFAOYSA-N 441.574 5.640 0 50 IKAA Cc1ccc(C(C)C)c(O[C@@H](C)C(=O)Nc2nnc(SCc3ccccc3C)s2)c1 2872296 RZHDKBRVWJKYSA-KRWDZBQOSA-N 441.622 5.977 0 50 IKAA O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(-c2nnc(-c3ccccc3)o2)cc1 2877087 FIMVLMXRPUWPQY-UHFFFAOYSA-N 440.286 5.728 0 50 IKAA O=C(Nc1ccc(C(F)(F)F)cc1Cl)c1cccc2c(Br)cccc12 2884539 NWYHDIOBFSXQHV-UHFFFAOYSA-N 428.635 6.527 0 50 IKAA Cc1sc(NC(=O)c2ccc(Br)cc2)nc1-c1ccc(Cl)cc1Cl 2972298 UNODZSGQRTXTPG-UHFFFAOYSA-N 442.165 6.440 0 50 IKAA CCOC(=O)c1[nH]c2c(c1CCC1CCCCC1)C(=O)C[C@H](c1ccc(OCC)cc1)C2 9559837 RTRCIQYFDMVLOP-HXUWFJFHSA-N 437.580 6.016 0 50 IKAA Cc1ccsc1C(=O)N(Cc1ccc(OCc2cccc(F)c2)cc1)Cc1ccccn1 12208506 AYZWGIYOFIGNKK-UHFFFAOYSA-N 446.547 6.012 0 50 IKAA Cc1ccccc1-c1ncc(CN(CC2CCN(C3CCCC3)CC2)C[C@@H]2CCCO2)cn1 12301422 FQSYAOGNKJLHRU-SANMLTNESA-N 448.655 5.088 0 50 IKAA COc1ccc(CN2CCC[C@H](C(=O)Nc3ccccc3-c3ccc(OC)cc3)C2)cc1 12746600 IJBSLPSUVNBVRA-QFIPXVFZSA-N 430.548 5.222 0 50 IKAA Cc1ccsc1CN1CCC(Oc2cc(Cl)ccc2C(=O)N2CCCCC2)CC1 15067413 JRURLTOSBPCRAF-UHFFFAOYSA-N 433.017 5.379 0 50 IKAA COc1ccc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)cc1Br 16671147 IEKWXSDAQYDENF-UHFFFAOYSA-N 429.261 6.344 0 50 IKAA COc1ccccc1[C@@H]1Oc2c(Cl)cc(Cl)cc2[C@@H]2CC(c3ccccc3)=NN21 19898911 LKDWIBJAODAFFN-REWPJTCUSA-N 425.315 6.244 0 50 IKAA Cc1ccc(NC(=O)Nc2ccc(Nc3ccc(-n4nc(C)c(C)c4C)nn3)cc2)cc1 72117539 IXGJBNPKOWRKTO-UHFFFAOYSA-N 427.512 5.284 0 50 IKAA N#C[C@@H](C(=O)c1sc2ccccc2c1Cl)c1nc2cc(C(F)(F)F)ccc2s1 138939109 BAKHCSSMPCIDIB-NSHDSACASA-N 436.867 6.673 0 50 IKAA COc1ccc(C2=NN(C(=O)/C=C/c3ccccc3)[C@H](c3ccc(C)cc3)C2)c(OC)c1 252510298 ZGJQYUHIPIGJRV-CVYRBCPQSA-N 426.516 5.403 0 50 IKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@](Cl)(N=O)CC[C@]4(C)[C@H]3CC[C@]12C 257350624 YUFHRWHHAMPWQY-YQKSWFCJSA-N 436.124 8.809 0 50 IKAA Cc1nc(O)cc(-c2ccc(NC(=O)N3C[C@H](c4ccccc4)[C@H]4CCCC[C@H]43)cc2)n1 485994668 SKCRYVGOFNCEKH-CQOQZXRMSA-N 428.536 5.348 0 50 IKAA Cc1cccc(-n2c(SCc3nnc(-c4ccccc4O)o3)nnc2-c2ccccc2)c1 1875336030 QJWKAFDKAMDNNF-UHFFFAOYSA-N 441.516 5.291 0 50 IKAA CC(C)(C)n1cc(C(=O)OC[C@H]2CCCC[C@H]2C(F)(F)F)c(-c2ccccc2Cl)n1 1875343151 FAONHLNZWGFMSM-RHSMWYFYSA-N 442.909 6.484 0 50 IKAA CCc1cccc(CC)c1NC(=S)N1CCN(c2ccnc3cc(Cl)ccc23)CC1 2325852421 DZMKWEZTDVONDE-UHFFFAOYSA-N 439.028 5.532 0 50 IKAA C[C@@H](CC(=O)N1C(=O)OC[C@@H]1c1ccccc1)c1cn(Cc2ccccc2)c2ccccc12 643586 JMKHMPCWYVWVRX-RXFWQSSRSA-N 438.527 5.903 0 50 IKAA COc1ccc(C(=O)Nc2cc(C(=O)Nc3cc(Cl)ccc3Cl)ccc2OC)cc1 787558 XLTROKBPZSFZIH-UHFFFAOYSA-N 445.302 5.515 0 50 IKAA CCC(=O)N(CC[C@H](c1ccco1)c1ccccc1OC)Cc1ccc(OC(C)C)cc1 1072556 WYFYOKFRFYBPND-DEOSSOPVSA-N 435.564 6.036 0 50 IKAA biogenic O=C(CCCOc1ccc(Br)cc1)Nc1ncc(Cc2ccc(F)cc2)s1 1769920 YQHHLIWHPXWUTI-UHFFFAOYSA-N 449.345 5.433 0 50 IKAA CCn1c2ccccc2c2cc(NC(=O)c3cccc(I)c3)ccc21 2822843 OEMPVGIBOBBLQR-UHFFFAOYSA-N 440.284 5.671 0 50 IKAA COc1ccc(Cl)cc1NC(=S)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 2857613 FLOAKZRMLOKHGR-UHFFFAOYSA-N 430.788 5.174 0 50 IKAA CCCSc1nnc2c(n1)O[C@@H](c1c(OCC)ccc3ccccc13)Nc1ccccc1-2 2912854 HTYQOHLHDSWMDJ-QHCPKHFHSA-N 444.560 6.096 0 50 IKAA CC[n+]1c(/C=C/C=C2/C=C(/C=C/N(C)c3ccccc3)CC(C)(C)C2)sc2ccccc21 3877511 RZSMEYZLDHTKPZ-UHFFFAOYSA-N 441.664 7.545 0 50 IKAA COc1ccc(C2(CNC(=O)C(c3ccccc3)c3ccccc3)CCCC2)cc1OC 4834543 DLSJEKZKPIXDRK-UHFFFAOYSA-N 429.560 5.464 0 50 IKAA O=C(c1ccc2cc[nH]c2c1)N1CCC(c2[nH]ncc2-c2cccc(C(F)(F)F)c2)CC1 11785000 OLIQMNHEVBLMIF-UHFFFAOYSA-N 438.453 5.597 0 50 IKAA COc1ccc(-c2nc(CN3CCC(Oc4cccc(Cl)c4)CC3)c(C)o2)cc1OC 11998735 RGSOBSJKYNQJFP-UHFFFAOYSA-N 442.943 5.364 0 50 IKAA COc1ccc(Cl)cc1NC(=O)CC[C@H]1CCCN(Cc2csc(C(C)=O)c2)C1 14961682 IUPMNYKUWNJGIX-MRXNPFEDSA-N 434.989 5.244 0 50 IKAA COc1cccc(CNc2nc(C)c(-c3ccn(CCc4cccs4)n3)s2)c1OC 15003857 RQTFPNKRNAPDTC-UHFFFAOYSA-N 440.594 5.249 0 50 IKAA C[C@@H](Oc1ccc(F)cc1F)c1nnc(SCc2cccc(C(F)(F)F)c2)n1C 17096405 DDYFMZSADXBEHE-LLVKDONJSA-N 429.414 5.544 0 50 IKAA COc1cccc(C2=NN3[C@H](c4ccc(C)cc4)Oc4ccc(Br)cc4[C@H]3C2)c1 248068137 GHKXUFSXILJKKG-VWNXMTODSA-N 449.348 6.008 0 50 IKAA CC(C)(C)OC(=O)[C@H]1C[C@H](NC(=O)c2cc(Oc3ccccc3)ccc2O)c2ccccc21 1875343080 PGZTWKAOJPKZPW-GMAHTHKFSA-N 445.515 5.485 0 50 IKAA Cc1cnn([C@@H]2CCCc3ccccc32)c1NC(=O)c1cccn1[C@H](C)Cc1ccccc1 1875347501 WCQIQTLNIHKKHS-PXDATVDWSA-N 438.575 5.975 0 50 IKAA O=C(NC(=S)Nc1nc(-c2cccc3ccccc23)cs1)c1cc2ccccc2o1 678763 LAPHITUBWHYKKP-UHFFFAOYSA-N 429.526 5.836 0 50 IKAA CC(=O)c1cc(OC(=O)c2ccc(Cl)cc2)ccc1OC(=O)c1ccc(Cl)cc1 825820 GRQJDRIIJCWPSE-UHFFFAOYSA-N 429.255 5.634 0 50 IKAA CCC(=O)c1c(-c2ccc(Cl)cc2)nc2n(CCN3CCCCC3)c3ccccc3n12 971296 HCKQAOPHTXVIKG-UHFFFAOYSA-N 434.971 5.688 0 50 IKAA COc1ccc([C@H](C)NC(=O)c2cc(-c3cccnc3)nc3ccc(Cl)cc23)cc1OC 1068259 WALAIHURYFBWJM-HNNXBMFYSA-N 447.922 5.458 0 50 IKAA CCC(=O)N(CC[C@H](c1ccccc1)c1ccc2c(c1)OCO2)Cc1ccc(Cl)cc1 1158448 YDTFUJNXTDACTH-HSZRJFAPSA-N 435.951 6.030 0 50 IKAA COC(=O)[C@@H](C)Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(C(F)(F)F)oc2c1 1770248 YMPAKZXJGSECRK-SNVBAGLBSA-N 426.774 5.073 0 50 IKAA biogenic Brc1ccc(CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1 2381300 UYPSQBGMTFASIE-UHFFFAOYSA-N 434.362 6.260 0 50 IKAA CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cn12 2526570 QYVWBXJKZUCSNI-UHFFFAOYSA-N 438.786 6.153 0 50 IKAA biogenic O=C(COc1ccc(Br)cc1)Nc1cc(C(F)(F)F)ccc1N1CCCC1 2881348 ZQFONTUROGROGT-UHFFFAOYSA-N 443.263 5.086 0 50 IKAA COc1ccc(-c2nc3cc(NC(=O)COc4cccc(C)c4C)ccc3o2)cc1Cl 2978508 OROVUZKRFLSZIZ-UHFFFAOYSA-N 436.895 5.791 0 50 IKAA Cc1cc(-c2ccc(NC(=O)CC3CCCC3)c(C)c2)ccc1NC(=O)CC1CCCC1 6500955 HBHGTVSZCFZPEN-UHFFFAOYSA-N 432.608 7.008 0 50 IKAA Cc1cc(C)c(Cn2c([C@@H]3CC(=O)N(c4ccc(F)cc4)C3)nc3ccccc32)c(C)c1 8606456 BFVSKCAMYRYKSO-HXUWFJFHSA-N 427.523 5.669 0 50 IKAA aggregator C[C@H]1CCC[C@@H](C)N1C(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl 13574214 PUHRVYLSWRXORZ-PHIMTYICSA-N 442.894 5.533 0 50 IKAA CC(C)(C)c1cc(C2CCCCC2)cc(CN2CCOCC2)c1OC(=O)c1cccnc1 19203499 AMXZOXUGGXCKHA-UHFFFAOYSA-N 436.596 5.478 0 50 IKAA COc1cc(Cl)c(CN2CCC[C@@H](c3[nH]ncc3-c3c(F)cccc3F)C2)cc1OC 20351159 ATTHSMBIXSOKOI-CQSZACIVSA-N 447.913 5.405 0 50 IKAA Cc1[nH]c(-c2ccc(-c3ccc(C(F)(F)F)cc3)o2)nc1-c1ccc(Br)cc1 238853188 IPBWSZFZEKOROC-UHFFFAOYSA-N 447.254 7.093 0 50 IKAA COc1ccc(C2=NN3[C@H](C4CCCCC4)Oc4ccc(Cl)cc4[C@H]3C2)cc1OC 238923921 QKDUEKXZCOGSAB-YKSBVNFPSA-N 426.944 5.807 0 50 IKAA CC[C@H](CC1CCCCC1)C(=O)N[C@@H]1C[C@@H](Nc2ccc(C(F)(F)F)cn2)C12CCC2 1875338069 NAOKGTIBHWQYMF-MISYRCLQSA-N 437.550 5.936 0 50 IKAA O=C(c1ccc(-c2ccsc2)cc1)N1CCC(Oc2cccc(Br)c2)CC1 2325876532 YOYBDSBXQWRGMS-UHFFFAOYSA-N 442.378 5.861 0 50 IKAA COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)COc1ccc(C(C)C)cc1 1069293 UMFADFFTMVELDS-UHFFFAOYSA-N 432.545 6.113 0 50 IKAA Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1 1143815 XZRCLHWKHNCVIE-UHFFFAOYSA-N 448.466 5.091 0 50 IKAA Cc1oc2cc(Br)c(OCc3ccc(Cl)cc3)cc2c1C(=O)OC(C)C 1799047 IGFDPZCOSPYYCO-UHFFFAOYSA-N 437.717 6.301 0 50 IKAA biogenic COc1c(Cl)cc(C(=O)Nc2cccc(-c3nc4cc(C)ccc4o3)c2)cc1Cl 2978524 YELZITWFQMBZMZ-UHFFFAOYSA-N 427.287 6.371 0 50 IKAA O=c1c2ccccc2nc(-c2ccc(Cl)cc2Cl)n1CCOc1ccccc1Cl 3001317 CTTDEUXFCZTAEB-UHFFFAOYSA-N 445.733 6.103 0 50 IKAA Cc1cccc(-n2c(/C=C/c3cc(Br)ccc3O)nc3ccccc3c2=O)c1 8951228 PDZSQPASIWESGG-FMIVXFBMSA-N 433.305 5.333 0 50 IKAA COC(=O)c1c(C)n(CCCOC23CC4CC(CC(C4)C2)C3)c2c1cc(O)c1ccccc12 12372301 WZCPOQLNBMYCDI-UHFFFAOYSA-N 447.575 5.971 0 50 IKAA Brc1ccc(-c2nc(-c3cccc4ccccc34)c(-c3ccccc3)[nH]2)cc1 13765126 UZZWSFICMGCSSF-UHFFFAOYSA-N 425.329 7.326 0 50 IKAA CC[C@H](NC(=O)c1ccc(COc2ccc(Cl)c(C)c2)o1)C12CC3CC(CC(C3)C1)C2 13960305 NNRFQKFHLQOXTL-XJVZSZGSSA-N 441.999 6.545 0 50 IKAA O=C(c1scc2c1CCCC2)N1CCC[C@H](c2ncncc2-c2ccccc2Cl)C1 15000021 ADOUAEJAQIHUDV-INIZCTEOSA-N 437.996 5.757 0 50 IKAA CCOc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Br)cc4)=NN32)cc1 25558760 ISSZIJHQYGATBM-UPVQGACJSA-N 449.348 6.090 0 50 IKAA COc1ccc(OC)c([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(F)cc4)=NN32)c1 25582535 WBHGVAHFPLCIMJ-XUZZJYLKSA-N 438.886 5.739 0 50 IKAA Cc1cccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(C(C)(C)C)cc3)C2=O)c1 137856088 LDNOEDBPXLUFCK-CCDWMCETSA-N 440.543 5.344 0 50 IKAA Cc1nc(-c2c(Cl)cccc2Cl)sc1C(=O)NC[C@H]1CC[C@H](C(=O)O)CC1 238950443 XZVMVPVPBWCGLY-HAQNSBGRSA-N 427.353 5.046 0 50 IKAA CO[C@@H]1C=C2CC[C@@H]3[C@@H]4CC[C@@](O)(CSc5nccn5C)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 253499013 BNOQCYMVNKKTQV-SMUKYFJDSA-N 430.658 5.221 0 50 IKAA biogenic CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3C[C@H](OC(=O)c3ccccc3)[C@@]12C 253611263 ISNRJHYMWLUQIR-NMLCSEJJSA-N 436.592 5.639 0 50 IKAA Cc1c(N=c2scc(-c3ccccc3)n2-c2ccccc2)c(=O)n(-c2ccccc2)n1C 254767214 YSDKLJLQBNLZIB-UHFFFAOYSA-N 438.556 5.236 0 50 IKAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C=C[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C 257347941 ZUXCJTMUJNGXDG-HDADNIHYSA-N 430.629 5.942 0 50 IKAA O=C(C=C1CCC1)NC[C@@H]1c2ccccc2CCN1CCOc1cccc2ccccc12 1776003596 ZWGAGKPIWNQGOH-AREMUKBSSA-N 426.560 5.045 0 50 IKAA CC(C)(C)[C@@H](/C=C/c1ccc(Cl)cc1Cl)NC(=O)C1(N2CCC2=O)CCCCC1 754426 DIJFAXHLNANSKZ-LHUXKHBRSA-N 437.411 5.473 0 50 IKAA CC1=C(C(=O)OC2CCCCCCC2)[C@H](c2cccc(Oc3ccccc3)c2)NC(=O)N1 844293 PTXWHJKGAJFIKJ-DEOSSOPVSA-N 434.536 5.763 0 50 IKAA COc1ccc(Cl)cc1NC1=C(Cl)C(=O)N(c2ccc(Cl)cc2Cl)C1=O 939920 MUPWLWFHLATLJB-UHFFFAOYSA-N 432.090 5.091 0 50 IKAA Cc1cccc(C(=O)Nc2nnc(S[C@@H](C)C(=O)Nc3c(C)cc(C)cc3C)s2)c1 1137400 VIFBRSQHIBHYKC-INIZCTEOSA-N 440.594 5.143 0 50 IKAA O=C(Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(C(F)(F)F)oc2c1)c1ccccc1 1770967 UTUOULXTXRZHCR-UHFFFAOYSA-N 444.792 6.351 0 50 IKAA biogenic COc1ccc(-c2cc(C(=O)NCCCc3ccccc3)c3ccccc3n2)c(OC)c1 2086656 XPOKDQKYCHNRCL-UHFFFAOYSA-N 426.516 5.282 0 50 IKAA O=C(C[C@H](c1ccc(Cl)cc1)[C@H]1CCCCCCC1=O)c1ccc(Br)cc1 2546819 RYZOGDRCUKCLBX-NHCUHLMSSA-N 447.800 6.999 0 50 IKAA CCOc1ccccc1-c1cc(C(=O)Nc2cc(C)ccc2OC(F)F)c2ccccc2n1 2867586 QCVGIIDYELIEID-UHFFFAOYSA-N 448.469 6.463 0 50 IKAA Cc1cccc(O[C@H](C)C(=O)Nc2nnc(SC/C=C/c3ccccc3)s2)c1C 2871955 OAPJMCAFXXMNRP-FWVUHSSSSA-N 425.579 5.366 0 50 IKAA O=C(NC(=S)Nc1cc(-c2nc3ccccc3o2)ccc1Cl)c1cccc(Cl)c1 2979597 VRXKVGWATVOPIE-UHFFFAOYSA-N 442.327 5.928 0 50 IKAA Cc1ccc(OC(F)F)c(NC(=O)c2cc(-c3ccncc3)nc3ccc(Cl)cc23)c1 6431115 RGQNQCNMAWPMNG-UHFFFAOYSA-N 439.849 6.112 0 50 IKAA Fc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccco4)=NN32)cc1F 9428336 XAAACXIIZAPONT-YLJYHZDGSA-N 431.236 5.563 0 50 IKAA COc1ccc(-c2nc3cc(F)ccc3n2C2CCN([C@@H]3CCSC3)CC2)cc1OC 11784549 SQYLGXBTAVLAAU-LJQANCHMSA-N 441.572 5.002 0 50 IKAA COc1ccccc1NC(=O)Nc1ccnn1C1CCN([C@@H](C)Cc2ccc(C)cc2)CC1 20512900 ADVVICISVLGJHY-FQEVSTJZSA-N 447.583 5.112 0 50 IKAA Fc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccccc2F)cc1 25582868 GYYYAKLPCFPAHB-RBBKRZOGSA-N 441.275 5.970 0 50 IKAA Cc1cccn2c(CN[C@@H]3CCCC[C@H]3c3ccccc3)c(C(=O)N3CCCCC3)nc12 55108784 FAGCSPOQFFNZPD-XZOQPEGZSA-N 430.596 5.085 0 50 IKAA COc1ccc(C2=NN3[C@H](c4c(F)cccc4Cl)Oc4ccc(Cl)cc4[C@H]3C2)cc1 248265031 YONHAASWKKKLHS-OFNKIYASSA-N 443.305 6.383 0 50 IKAA CCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)N(C)Cc1cccc(F)c1 1875334959 MRZOZMIXFBPUIO-UHFFFAOYSA-N 440.540 6.012 0 50 IKAA CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)COc1ccccc1OC 634950 WIFPORRBZCUHDH-UHFFFAOYSA-N 445.924 5.271 0 50 IKAA O=C(Nc1ccc2oc(-c3ccc(F)cc3Cl)nc2c1)c1ccc(Br)o1 1203844 XYQFMJGTQNYHPR-UHFFFAOYSA-N 435.636 5.895 0 50 IKAA O=c1cc(-c2cccc(I)c2)nc(-c2ccc(Cl)cc2Cl)o1 1782510 ZLSYNHICKIMTDY-UHFFFAOYSA-N 444.055 5.280 0 50 IKAA COc1cc(CN[C@H](C)c2ccccc2)cc(Br)c1OCc1ccccc1 2177975 DMEJWDPKCIUKQG-QGZVFWFLSA-N 426.354 5.888 0 50 IKAA CCOc1cccc2c1N(C(=O)Cc1ccccc1)C(C)(C)c1ssc(=S)c1-2 2266889 DRLHNXKDJYUXFC-UHFFFAOYSA-N 427.616 6.429 0 50 IKAA CCC(C)(C)c1ccc(OCCCC(=O)Nc2ccc(Cl)c(N)c2)c(C(C)(C)CC)c1 2891753 BKETUCNJDZSSEV-UHFFFAOYSA-N 445.047 7.095 0 50 IKAA O=C(Nc1ccc2oc(-c3ccccc3Cl)nc2c1)c1sc2ccccc2c1Cl 2968757 JZPNKGOMZUQCMF-UHFFFAOYSA-N 439.323 7.269 0 50 IKAA O=C(N(Cc1cccnc1)C[C@H]1CCCN(C2CCCCC2)C1)C1(c2ccccc2)CC1 11936874 SRDTXHUMIONURP-DEOSSOPVSA-N 431.624 5.187 0 50 IKAA COc1ccc(/C=C/CN2CCOc3c(cc(-c4cccc(OC)c4)cc3OC)C2)cc1 14881169 PKCQFNIUMZGMFK-AATRIKPKSA-N 431.532 5.287 0 50 IKAA Cc1ccccc1Cn1cc(NC(=O)c2cc(-c3ccncc3)nc3c(C)cccc23)cn1 16392216 CKKJFEPHLYITHZ-UHFFFAOYSA-N 433.515 5.411 0 50 IKAA O=C(N1CCCC[C@@H]1c1ccccc1)n1cc(-c2ccc(-c3cccc(CO)c3)cc2)nn1 169340066 GICNKPZHUCVFNM-AREMUKBSSA-N 438.531 5.300 0 50 IKAA in-vitro CC1(C)C(=O)[C@@](C)(Cc2ccc(Br)cc2)C(=O)O[C@H]1c1ccc(Cl)cc1 717937 BYYFUQKQRQJWGX-LAUBAEHRSA-N 435.745 5.545 0 50 IKAA COc1cc(C(=O)Nc2ccc3oc(-c4ccc(Cl)cc4)nc3c2)cc(OC)c1OC 830219 CGNZPUHJAGVIHJ-UHFFFAOYSA-N 438.867 5.426 0 50 IKAA O=C(c1cnn2c(C(F)F)cc(-c3ccccc3)nc12)N1CCCC[C@@H]1c1cccnc1 1073270 JFGHHLMKYGRKPG-HXUWFJFHSA-N 433.462 5.096 0 50 IKAA COc1ccc(C(=O)COC(=O)c2cc(-c3ccc(C)c(C)c3)nc3ccc(C)cc23)cc1 2078769 DZMFIXNKTUMOCZ-UHFFFAOYSA-N 439.511 5.875 0 50 IKAA O=C(N[C@@H](Sc1ccccn1)C(Cl)(Cl)Cl)c1ccc(Cl)cc1Cl 2905415 BYDDIUOHSLUSGO-ZDUSSCGKSA-N 430.571 5.607 0 50 IKAA Cc1ccc(C2(c3ccc(C)cc3)OC(=O)C(c3ccccc3)(c3ccccc3)OC2=O)cc1 3080920 GNBYRQXPSSECKE-UHFFFAOYSA-N 448.518 5.591 0 50 IKAA COc1cc(OC)c(C(c2c(C)[nH]c3ccccc23)c2c(C)[nH]c3ccccc23)c(OC)c1 8397509 VGORYOMKFGYHCH-UHFFFAOYSA-N 440.543 6.472 0 50 IKAA CCOP(=O)(Cc1ccc(NC(=O)CSc2nc3ccccc3o2)cc1)OCC 9427200 YECQPMNIJPLVJY-UHFFFAOYSA-N 434.454 5.325 0 50 IKAA Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCNS(=O)(=O)c1ccc2ccccc2c1 12372316 ZKSWIMLPIFJLBW-UHFFFAOYSA-N 448.466 5.049 0 50 IKAA O=C(CCc1nnc(CCc2c[nH]c3ccccc23)o1)N[C@@H]1CCCC[C@H]1c1ccccc1 12429842 XXNWHYRBCQBGOU-XUZZJYLKSA-N 442.563 5.111 0 50 IKAA COCc1cc(C)nc2sc(C(=O)c3ccccc3)c(NC(=O)Oc3ccccc3)c12 12445349 VEBRKIWHQGWILE-UHFFFAOYSA-N 432.501 5.593 0 50 IKAA Clc1ccc(C2=NN3[C@H](c4ccncc4)Oc4ccc(Br)cc4[C@H]3C2)cc1 100731090 RECBXZKDZRLXGY-CTNGQTDRSA-N 440.728 5.740 0 50 IKAA FC(F)(F)c1nc(Oc2cncc(Br)c2)c2cc(Br)ccc2n1 170627328 FVYJQSSJYCKPQZ-UHFFFAOYSA-N 449.024 5.361 0 50 IKAA c1ccc(C[C@]23N=N[C@](Cc4ccccc4)([C@H]4c5ccccc5[C@H]42)[C@H]2c4ccccc4[C@@H]23)cc1 248076372 IQRJNKFXXMODER-NXPABNOZSA-N 438.574 7.191 0 50 IKAA CCn1nc(C)c(/C=C2\C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)c1C 1857525434 DGHNSOORNPGMCA-BFJXPQAASA-N 426.645 5.278 0 50 IKAA CCC[C@H](CC1CCCCC1)C(=O)NC[C@@H]1C[C@H](C)N(c2ccc3c(n2)CCCC3=O)C1 1875337585 AJLLPZFTSDVOFJ-ILWGZMRPSA-N 439.644 5.318 0 50 IKAA CC(C)c1cccc(C(C)C)c1NC(=S)N[C@@H]1CCN(c2ccc(Cl)cc2F)C1=O 2325862429 TYNWZZTUDMFVDT-LJQANCHMSA-N 448.007 5.818 0 50 IKAA COC(=O)c1cc(OC)c(OC)cc1NC(=O)N1c2ccccc2Sc2ccccc21 711299 AGVDWCAADKSCNT-UHFFFAOYSA-N 436.489 5.325 0 50 IKAA CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)cc1 1003816 FAKOUQMYDXTCBJ-UHFFFAOYSA-N 445.928 5.184 0 50 IKAA CCOc1ccc(C(=O)Nc2ccc3nn(-c4cccc(C(F)(F)F)c4)nc3c2)cc1 1176833 IUMHJAXDKKOYKA-UHFFFAOYSA-N 426.398 5.090 0 50 IKAA O=C(Cc1ccccc1)N[C@@H](Sc1nc2ccccc2s1)C(Cl)(Cl)Cl 2066235 IXHOQJGYGYXBLA-HNNXBMFYSA-N 431.797 5.444 0 50 IKAA COc1cc2c(cc1NC(=O)CCCOc1ccc(Cl)cc1Cl)oc1ccccc12 2983193 CWMPAWHZESAOHT-UHFFFAOYSA-N 444.314 6.699 0 50 IKAA O=C(O)c1cccc(C2=C(c3cc(Cl)ccc3OCc3ccc(F)cc3F)CCC2)n1 3818373 PFODPHDNBFSMOX-UHFFFAOYSA-N 441.861 6.385 0 50 IKAA in-vitro Clc1cccc([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)c1 8723347 YELPVVCUYUGISM-NRFANRHFSA-N 432.936 5.987 0 50 IKAA Fc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccco4)=NN32)cc1F 9233024 XAAACXIIZAPONT-FXAWDEMLSA-N 431.236 5.563 0 50 IKAA O=c1[nH]c2ccc(Br)cc2c(-c2ccccc2)c1C1=NO[C@@H](c2ccccc2)C1 9546632 ZXLPPLNAHIWTJQ-OAQYLSRUSA-N 445.316 5.823 0 50 IKAA CCCCCCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCc1ccc(F)cc1 11692378 WTNABVLTSIGNRD-UHFFFAOYSA-N 430.519 7.301 0 50 IKAA c1[nH]nc(C2CCCCC2)c1CN(CC1CCN(C2CCCC2)CC1)C[C@H]1CCCO1 23129407 ZWGXOFDWUQODCY-RUZDIDTESA-N 428.665 5.093 0 50 IKAA CCOc1ccccc1[C@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3ccc(Cl)cc3)=NN21 25582304 IOCFQSZAKAGXAA-ZJSXRUAMSA-N 439.342 6.634 0 50 IKAA Clc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccncc2)cc1 100731087 RECBXZKDZRLXGY-FPOVZHCZSA-N 440.728 5.740 0 50 IKAA O=C(OCc1ccccc1)N1CCC(C2CCN(C(=O)OCc3ccccc3)CC2)CC1 224015016 FXYFSXSVGRNODQ-UHFFFAOYSA-N 436.552 5.084 0 50 IKAA O=C(NC[C@@H]1CN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC12CCC2)C(F)(F)F 2325828298 DEAVOZQITUIZOH-UYAOXDASSA-N 436.905 5.210 0 50 IKAA CC[C@@H](C)OC(=O)c1c(NC(=O)c2ccc(Br)o2)sc2c1CCCC2 667153 HHKKRCQXAZPTDG-SNVBAGLBSA-N 426.332 5.190 0 50 IKAA COc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(C)c3)nnc2-c2ccccc2)cc1 1119497 ZJWGWDXFLSCKIY-UHFFFAOYSA-N 444.560 5.291 0 50 IKAA CCCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1-c1ccc(Cl)cc1 1139415 AWGXSNDRSYPIEB-UHFFFAOYSA-N 435.380 5.701 0 50 IKAA CCCSc1nnc2c(n1)O[C@@H](c1ccc(Br)cc1)Nc1ccccc1-2 2187929 VWMLYCZFWZEQGS-KRWDZBQOSA-N 429.343 5.306 0 50 IKAA CC(C)(COC(=O)c1ccc(F)cc1)NC(=O)N1c2ccccc2Sc2ccccc21 2334379 SBJQBKXRDOWLQL-UHFFFAOYSA-N 436.508 5.774 0 50 IKAA COc1cc2c(cc1NC(=O)[C@H](C)Oc1ccc(Br)cc1)oc1ccccc12 2850501 NWGZACNEXVFILQ-ZDUSSCGKSA-N 440.293 5.763 0 50 IKAA COCCOC(=O)c1c(C)oc2ccc(OC(=O)c3sc4ccccc4c3Cl)cc12 2967774 KGIZQMRILXOOLS-UHFFFAOYSA-N 444.892 5.632 0 50 IKAA COc1cc2c(c(C(c3ccccc3)(c3ccccc3)c3ccccc3)c1)NC(C)(C)C=C2C 3878837 OUKXUWSZRJSJBU-UHFFFAOYSA-N 445.606 7.685 0 50 IKAA COc1cc2c(cc1C(c1ccccc1)(c1ccccc1)[C@@H]1C=CC=CC1)NC(C)(C)C=C2C 3880458 BINAYCQJLSYSRF-AREMUKBSSA-N 447.622 7.769 0 50 IKAA Clc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc5ccccc5c4)=NN23)c(Cl)c1 12192360 JPGWIEFVJMRKKX-RSXGOPAZSA-N 445.349 7.389 0 50 IKAA CSc1ccccc1C(=O)NC[C@@H]1Cc2cc(F)cc(-c3ccc(C(C)=O)s3)c2O1 14987425 OKAOBFXZLBPEPM-INIZCTEOSA-N 441.549 5.212 0 50 IKAA O=C(Cc1cccc2ccccc12)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 16361186 JFFCVFBODZPUKU-UHFFFAOYSA-N 435.571 5.343 0 50 IKAA O=C(N[C@H](C(=O)O)C12CC3CC(CC(C3)C1)C2)OCC1c2ccccc2-c2ccccc21 39778406 YKDNBNMLFPFDRJ-FUVUBJJASA-N 431.532 5.195 0 50 IKAA CCOC(=O)N1C=C[C@@H]2[C@H](C=C1)[C@@]1(C)C(=O)[C@@]2(C)C(c2ccccc2)=C1c1ccccc1 104277738 QMEPKVMPTAEAGK-JGZRHYTASA-N 425.528 5.938 0 50 IKAA CCCCn1c(C)c2c(c1C)C=CC(=Cc1ccc3c(C)[n+](CCCC)c(C)c-3cc1)C=C2 145628639 OGSOFWHCLCEUAJ-UHFFFAOYSA-N 439.667 7.838 0 50 IKAA CCN1c2cc(C(=O)Nc3ccc(Oc4ccccc4)cc3)ccc2C(=O)N2CCCC[C@H]21 169766644 XSVRLSCGGYYIKM-VWLOTQADSA-N 441.531 5.523 0 50 IKAA CCOc1cccc2cc([C@H]3CC(c4cccc(OC)c4)=NN3C(=O)CC)c(Cl)nc12 170612432 IZOHVDQNWZFFNN-HXUWFJFHSA-N 437.927 5.383 0 50 IKAA CC(C)[C@H]1CC[C@@H](C)c2c1nn(C(=O)/C=C/c1ccccc1)c2-c1ccc2ccccc2c1 231426857 HDZUKAKJNUJUAC-XIGLYXCTSA-N 434.583 7.694 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](C1)C(=O)C[C@H]1[C@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@]3(C)CC[C@H]12 257349677 QGGRDHGCNNAWIE-DWODEEBUSA-N 444.700 7.218 0 50 IKAA O=C(/C=C/c1ccc(F)c2ccccc12)N(Cc1ccc2[nH]ccc2c1)Cc1cccs1 2325873742 RWPIDGBQUHQVGS-FMIVXFBMSA-N 440.543 6.764 0 50 IKAA CCOc1cccc(-c2nnc(SCC(=O)n3c4c(c5ccccc53)CCCC4)n2C)c1 1124886 NVUIVTPQSJFGRO-UHFFFAOYSA-N 446.576 5.147 0 50 IKAA Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(-c3cc4ccccc4oc3=O)c(C)c2)c1 2879608 TXKFFCBSELFBHD-UHFFFAOYSA-N 441.527 6.218 0 50 IKAA O=C(Nc1ccccc1)c1cc2cc(Cc3ccccc3)cc(Br)c2oc1=O 3105132 JIAMHAOYCQUJQU-UHFFFAOYSA-N 434.289 5.399 0 50 IKAA NC(=O)c1c(NC(=O)c2sc3cc(Cl)ccc3c2Cl)sc2c1CCCC2 9435261 YHWVHCCSRPMDDT-UHFFFAOYSA-N 425.362 5.500 0 50 IKAA O=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)Nc1ccc(Br)cc1Cl 13946295 DPVMMTUJPKLFIH-UHFFFAOYSA-N 441.822 5.522 0 50 IKAA CC[C@]1(C)C[C@@](CCNC(=O)c2ccc(OCC(C)C)cc2)(c2ccc(F)cc2)CCO1 16115927 UXYBJIUSAKZAAD-SXOMAYOGSA-N 441.587 5.898 0 50 IKAA COc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2ccc(C(C)C)cc2)CC1 20535367 QXSRBWHEBCBVIR-UHFFFAOYSA-N 432.568 5.105 0 50 IKAA CC(=O)[C@@]12O[C@](C)(c3ccccc3)O[C@@H]1C[C@@H]1[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 39741209 AHBKIEXBQNRDNL-YWXQMGQQSA-N 448.603 5.744 0 50 IKAA O=C1N(Cc2ccccc2Cl)c2ccccc2[C@]12NN=C(c1cccc(Cl)c1)S2 142650632 NZXCHMBHJIGSAZ-JOCHJYFZSA-N 440.355 5.391 0 50 IKAA CC(C)(C)c1cc(C(=O)CN2C3=NCCCCN3c3ccccc32)cc(C(C)(C)C)c1O 334163492 UYRQJSLZUFWSDH-UHFFFAOYSA-N 433.596 5.646 0 50 IKAA O=C(NS(=O)(=O)[C@@H](Cc1ccccc1)c1ccccc1)C1CCC2(CCCC2)CC1 1875343717 RZBWSYIGLFDCAY-QHCPKHFHSA-N 425.594 5.167 0 50 IKAA O=C(CN1C(=O)S/C(=C\c2ccc(OCc3ccccc3)cc2)C1=O)c1ccccc1 1138971 YZIUNENQVDRRBR-HAHDFKILSA-N 429.497 5.185 0 50 IKAA O=C(CSCc1ccccc1Br)Nc1cc(C(F)(F)F)ccc1Cl 1143685 OTYAKNLGWNGOJE-UHFFFAOYSA-N 438.696 5.993 0 50 IKAA Cc1ccc2c(c1)c1c3n2CCN(C(=O)c2c(-c4ccccc4Cl)noc2C)[C@@H]3CCC1 1156238 ZKXJRGCVLZQYAC-JOCHJYFZSA-N 445.950 6.100 0 50 IKAA O=C(Nc1c(C(=O)Nc2ccc(F)cc2)cnn1-c1ccccc1)c1ccc(Cl)cc1 1170934 HGNOBNZBTHGDRS-UHFFFAOYSA-N 434.858 5.169 0 50 IKAA Cc1ccc2oc(-c3cc(NC(=O)c4ccc(Cl)cc4Cl)ccc3Cl)nc2c1 1882823 JOJPRWMOKMHSPI-UHFFFAOYSA-N 431.706 7.016 0 50 IKAA Cc1cc(Br)ccc1NC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C 2312216 KPQUVOPJXJVWSZ-UHFFFAOYSA-N 440.124 6.280 0 50 IKAA CCOc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4)CC3)c3ccccc3n2)cc1 2749725 RXWGLUXYHDUGPE-UHFFFAOYSA-N 437.543 5.263 0 50 IKAA Cc1ccccc1N[C@@H]1C[C@H](C)N(C(=O)c2ccc(Br)cc2)c2c(C)cccc21 2922576 MHJVEHNFEZGYDV-FDDCHVKYSA-N 449.392 6.658 0 50 IKAA COc1ccc(Cl)cc1NC(=O)C1CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1 6305279 PXKKFQINLWEEIR-UHFFFAOYSA-N 428.960 5.137 0 50 IKAA O=C(c1ccc(Cl)cc1)[C@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3cccs3)=NN21 8426631 JTOHHIUGYCNVHE-LAUBAEHRSA-N 429.328 5.807 0 50 IKAA CCCC[C@@H](C(=O)Nc1ccc(Oc2ccccc2)cc1)N1C(=O)c2ccccc2C1=O 9202202 HSPNLHWDXWSFCV-QHCPKHFHSA-N 428.488 5.272 0 50 IKAA O=C(C1CCCCC1)N(Cc1ccc(OCc2cccc(F)c2)cc1)C[C@@H]1CCCO1 14878881 PUFJJQYJOZSOSB-VWLOTQADSA-N 425.544 5.493 0 50 IKAA CCc1ccc(-c2csc(NC(=O)[C@@H]3CC=CC[C@H]3C(=O)O)c2C(=O)OC(C)C)cc1 19634471 VTICAJCFULTFAQ-QZTJIDSGSA-N 441.549 5.148 0 50 IKAA Clc1ccc(OCCOc2ccc(Br)nc2Br)c(Cl)c1 66166583 KMGUBUXDNOMSRM-UHFFFAOYSA-N 441.934 5.371 0 50 IKAA in-vitro Cc1nn(-c2ccc(Nc3ccc(NC(=O)Cc4ccc(Cl)cc4)cc3)nn2)c(C)c1C 77134108 FUVYSQWXQDWAJX-UHFFFAOYSA-N 446.942 5.166 0 50 IKAA O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccccc3)[C@H]2C(=O)N1c1c(Cl)cccc1Cl 245325653 GWFDKPXTLMKEHJ-SFHLNBCPSA-N 439.298 5.045 0 50 IKAA CC(=O)Nc1sc(NC(=O)[C@@H]2C[C@H]2c2ccc(Cl)cc2)nc1-c1ccc(Cl)cc1 1857799252 TUJDAULRBFUASV-DLBZAZTESA-N 446.359 5.818 0 50 IKAA Cc1cc(C(C)(C)c2ccc(OC(=O)c3ccco3)c(C)c2)ccc1OC(=O)c1ccco1 825816 NIGYNDUSTYVXMR-UHFFFAOYSA-N 444.483 6.254 0 50 IKAA O=C1c2ccccc2C(=O)N1c1ccc2nc(SCc3nc4ccccc4[nH]3)sc2c1 858951 LOKYQZPVPIWNFO-UHFFFAOYSA-N 442.525 5.266 0 50 IKAA O=C(c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Cl)c(Cl)c1)N2)N1CCCCC1 866828 XWUVHEDWUZMMRZ-GDBMZVCRSA-N 447.288 5.476 0 50 IKAA Cc1noc(C)c1CSc1nc2scc(-c3ccco3)c2c(=O)n1-c1ccccc1 1105089 OOMRDAKTFHNGDW-UHFFFAOYSA-N 435.530 5.604 0 50 IKAA CCCc1ccc(-c2c(C)sc(NC(=O)c3ccoc3C)c2C(=O)OC(C)C)cc1 2102733 KINOLKBQJSBUNX-UHFFFAOYSA-N 425.550 6.395 0 50 IKAA CC(=O)N(c1ccccc1)[C@@H]1C[C@@H](C)N(C(=O)c2ccc(C(C)(C)C)cc2)c2ccccc21 2836011 FJUIADLFVDKJAP-NFQMXDRXSA-N 440.587 6.517 0 50 IKAA Cc1cc(C)c(NS(=O)(=O)c2ccc(NC(=S)NC3CCCCC3)cc2)c(C)c1 2854948 AYDDZUNWGYTNGC-UHFFFAOYSA-N 431.627 5.032 0 50 IKAA Cc1ccc(C(=O)NC(=S)Nc2nc(-c3ccc(Br)cc3)cs2)cc1C 2978649 KGUHJKDCASPJEI-UHFFFAOYSA-N 446.395 5.316 0 50 IKAA CCOc1cccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(C)cc(C)c4o3)c2)c1 2984869 IJFQNDKNCBJOLM-UHFFFAOYSA-N 445.544 5.637 0 50 IKAA CC(C)c1ccc(N2C(=O)N(Cc3ccccc3Cl)c3ccccc3S2(=O)=O)cc1 8608614 OCJCYNDREXAKGG-UHFFFAOYSA-N 440.952 5.799 0 50 IKAA aggregator Cc1cc(CNC2CCN(c3ccc(NC(=O)CCCCc4ccccc4)cc3)CC2)on1 11791362 QJPUXLHYUNFAFY-UHFFFAOYSA-N 446.595 5.093 0 50 IKAA CCCC(=O)Nc1nc2ccc(NC(=O)c3sc4ccccc4c3Cl)cc2s1 16474746 VNTMNDBQSOYJFS-UHFFFAOYSA-N 429.954 6.155 0 50 IKAA CCn1c2ccccc2c2cc(CN3CCN(Cc4ccc5ccccc5c4)CC3)ccc21 19369765 VNPXOFVVKBCCDJ-UHFFFAOYSA-N 433.599 6.285 0 50 IKAA Cc1ccc(OCc2n(CC(=O)O[C@@H]3C[C@H](C)CC[C@H]3C(C)C)c3ccccc3[n+]2C)cc1 103167812 YYKZMLDULITNEO-VIICAESSSA-N 449.615 5.357 0 50 IKAA CCC(=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 253498413 CCORPVHYPHHRKB-FCVYVCDASA-N 442.728 8.350 0 50 IKAA biogenic O=C(COc1ccc(Cl)cc1)NC[C@@H](c1ccccc1Cl)c1c[nH]c2ccccc12 1857799238 SHJIYPDSHNPQDU-FQEVSTJZSA-N 439.342 5.802 0 50 IKAA CC(C)Oc1cccc(/C=C/c2nc(-c3cc4c(nc3O)CC(C)(C)CC4(C)C)no2)c1 2325864487 QBKBDHQKMHSHHN-ZHACJKMWSA-N 433.552 6.045 0 50 IKAA Cc1c(NC(=O)c2cncc(Br)c2)cccc1-c1nc2cc(Cl)ccc2o1 1153580 FGRRGFPLZWNLSO-UHFFFAOYSA-N 442.700 5.866 0 50 IKAA CCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)c(C(F)(F)F)oc2cc1OC(C)C 1504633 QBWADPPRCMJGIG-UHFFFAOYSA-N 434.410 5.600 0 50 IKAA Cc1ccc(-n2c(SCC(=O)Nc3cccc(C)c3)nnc2-c2ccc(Cl)cc2)cc1 1829145 WOEMBDRKHDQLQF-UHFFFAOYSA-N 448.979 5.935 0 50 IKAA CC1(C)Cc2nc3nc(SCc4ccc(F)cc4)n(-c4ccccc4)c(=O)c3cc2CO1 2376051 UCTXQIUWEFVTRH-UHFFFAOYSA-N 447.535 5.063 0 50 IKAA Cc1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4ccccc4C)c3)nc2c1 2982092 WWAKNXSMRSETGY-UHFFFAOYSA-N 435.936 5.892 0 50 IKAA Cc1ccc(OCCSc2nc3ccc(NC(=O)c4cccs4)cc3s2)cc1 8830946 FISSTCQVUBLXMA-UHFFFAOYSA-N 426.588 6.090 0 50 IKAA COc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)CC2=CCCCC2)c1OC 11949137 YMXWKWSNZLGRGI-AREMUKBSSA-N 430.548 5.550 0 50 IKAA N=C1S/C(=C\c2ccc(-c3ccc(OC(F)(F)F)cc3)o2)C(=O)N1c1ccc(F)cc1 12374710 YFHPLVGBPZLDOX-OVWOPLSRSA-N 448.397 6.040 0 50 IKAA C[C@H]1C[C@@H](C)CN(c2oc(-c3ccccc3F)nc2S(=O)(=O)c2ccc(Cl)cc2)C1 12417565 YQGDYRQQMFBRQC-GASCZTMLSA-N 448.947 5.449 0 50 IKAA O=C(c1ccc(Br)cc1)[C@H]1Oc2ccccc2[C@@H]2CC(c3cccs3)=NN21 13616569 YYJXUZHHFIPZEH-LAUBAEHRSA-N 439.334 5.263 0 50 IKAA CC(C)(C)c1ccc(C(=O)N2CCC(CO)(Cc3cccc(C(F)(F)F)c3)CC2)cc1 15073847 ANNFWEUFNXGGFM-UHFFFAOYSA-N 433.514 5.460 0 50 IKAA COc1ccc(C2=C(C)S/C(=C3\SC(C)=C(c4ccc(OC)cc4)S3)S2)cc1 19899061 RQMNGIAKFIGDEH-DQRAZIAOSA-N 444.668 7.868 0 50 IKAA COc1cc(CN(Cc2cccnc2)CC2CCN(C3CCCC3)CC2)cc(Cl)c1O 55227481 MFFOLAINVOBFHS-UHFFFAOYSA-N 444.019 5.106 0 50 IKAA Cc1oc(-c2cccc(NC(=O)CC(C)C)c2)nc1CNC(=O)Cc1ccccc1Cl 299771793 USUYGVSVFNFJAQ-UHFFFAOYSA-N 439.943 5.147 0 50 IKAA CCc1sc2nc(SCC[C@@H]3OCC[C@@H]3C)n(-c3cccc(OC)c3)c(=O)c2c1C 2325867102 KPONXVFWYGIYGI-KSSFIOAISA-N 444.622 5.234 0 50 IKAA Cc1oc2cc(OCc3cnn(-c4ccccc4)c3)ccc2c(=O)c1Oc1ccc(F)cc1 625513 CVMRDZWEILCTCW-UHFFFAOYSA-N 442.446 5.798 0 50 IKAA O=C(Nc1ccc2oc(-c3cccnc3)nc2c1)c1sc2cc(Cl)ccc2c1Cl 1057592 LHUYRMPKDMHXCR-UHFFFAOYSA-N 440.311 6.664 0 50 IKAA Cc1cc2nc(-c3ccc(Cl)c(NC(=O)c4ccc(Br)o4)c3)oc2cc1C 1216322 XBPVWZVGXJCYDE-UHFFFAOYSA-N 445.700 6.373 0 50 IKAA C[C@@H]1CN=C(N(C(=O)Nc2cccc(Cl)c2)c2ccc(OC(F)(F)Cl)cc2)S1 2192037 IXVKRBKFCNWEOQ-LLVKDONJSA-N 446.306 6.038 0 50 IKAA CCOc1cccc(-c2cc(C(=O)Nc3ccc(NC(C)=O)cc3)c3ccccc3n2)c1 2762688 VLXGGSGRBVJBPK-UHFFFAOYSA-N 425.488 5.511 0 50 IKAA CCOC(=O)c1c(NC(=O)c2cc(Br)ccc2Cl)sc2c1CCCC2 2811291 VCHKBGSSDDVFEN-UHFFFAOYSA-N 442.762 5.472 0 50 IKAA Cc1c(Cl)cccc1NC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc12 2811378 RKAIFMRKKRAIAR-UHFFFAOYSA-N 448.807 5.768 0 50 IKAA O=C(Nc1nnc(-c2ccccc2SCc2ccc(Cl)cc2)s1)c1cccs1 2844529 VNPSPTOZFXVYIX-UHFFFAOYSA-N 444.006 6.465 0 50 IKAA O=C(Cc1cccc2ccccc12)NC(=S)Nc1ccc(-c2nc3ccccc3o2)cc1 2863448 JGNVLTKHKCWFDF-UHFFFAOYSA-N 437.524 5.704 0 50 IKAA COc1ccc(C(=O)Nc2cccc(-c3nc4ccccc4s3)c2)cc1Br 2896486 BLLKDFVZBHIDHA-UHFFFAOYSA-N 439.334 5.987 0 50 IKAA COc1ccc(-c2nc3cc(NC(=O)c4cccc(Cl)c4Cl)ccc3o2)cc1Cl 2936131 KEGHPGMRDMKVIY-UHFFFAOYSA-N 447.705 6.716 0 50 IKAA Cc1oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2c1C(=O)OCc1ccccc1 3368442 CATXRCVBLOAVDW-UHFFFAOYSA-N 439.464 5.038 0 50 IKAA O=C(C[C@H](c1ccc(Cl)cc1Cl)[C@H]1CCCCCCC1=O)c1cccc(Cl)c1 4531627 JNXAWFVKNDYXBE-WOJBJXKFSA-N 437.794 7.543 0 50 IKAA COc1cccc(CN2CCC(n3c(C)nc4cc(C(F)(F)F)ccc43)CC2)c1OC 12241157 GSHBEWBGJBIKOH-UHFFFAOYSA-N 433.474 5.218 0 50 IKAA CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2ccc(Cl)cc2Cl)NC(=O)N1 12564481 XCBRVFSWABUGAQ-INIZCTEOSA-N 444.240 5.279 0 50 IKAA c1ccc2c(-c3cc4c(c(O[C@H]5CCOC5)c3)OCCN(Cc3ccoc3)C4)csc2c1 14879557 RZTBSYJUDDQJMK-NRFANRHFSA-N 447.556 5.724 0 50 IKAA Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1ccc(C(C)(C)C)cc1)N(CCCN(C)C)C3=O 16346283 DXWNQOMLMPJXFW-DEOSSOPVSA-N 446.591 5.204 0 50 IKAA FC(F)(F)c1cc(-c2ccc3c(c2)OCCO3)nc2onc(-c3ccc4c(c3)OCO4)c12 20616849 OLEMICSBHCAXFC-UHFFFAOYSA-N 442.349 5.076 0 50 IKAA O=C(c1cccnc1Nc1ccccc1F)N1CCC([C@@H](O)c2ccc(Cl)cc2)CC1 170633196 LBFUSJIVJPDFHB-QFIPXVFZSA-N 439.918 5.204 0 50 IKAA CC(C)=CCC[C@]1(C)CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](C)C(=O)CC[C@@H]4[C@@]3(C)CC[C@]2(C)C1 253609045 HXPXUNQUXCHJLL-DZBMUNJRSA-N 426.729 8.767 0 50 IKAA biogenic CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CC5(CC[C@]4(C)[C@@H]3CC[C@@]12C)OCCO5 257347618 NCAQEOULCQQMGY-YMKXYDDHSA-N 430.717 7.851 0 50 IKAA CCC(C)(C)c1ccc(Oc2ccc(NC(=O)[C@H]3Cc4ccccc4S3(=O)=O)cc2)cc1 1875343127 RMIRHIDGANECRT-XMMPIXPASA-N 449.572 5.504 0 50 IKAA CC(C)(C)c1ncc(C(=O)N[C@@H](c2ccc(Cl)cc2)c2ccccc2C(F)(F)F)o1 1875343873 XKACINDJAXTISW-SFHVURJKSA-N 436.861 6.164 0 50 IKAA O=C(COC(=O)c1ccccc1NC(=O)c1ccccc1)c1ccc(Cl)c(Cl)c1 827857 WOGILIUSYIWPPN-UHFFFAOYSA-N 428.271 5.285 0 50 IKAA Nc1ccc(-c2nnc(SCC(=O)c3ccc(Cl)cc3)n2Cc2ccccc2)cc1 1129379 YZXJZUNGRPPAJH-UHFFFAOYSA-N 434.952 5.204 0 50 IKAA CC[C@@H](C)c1ccc(OCC(=O)Nc2cccc(C(=O)Nc3ccc(C(=O)O)cc3)c2)cc1 1148107 QBMKNIAHZOWTOU-QGZVFWFLSA-N 446.503 5.168 0 50 IKAA Cc1c(C(=O)OCc2ccccc2)sc2ncn(Cc3ccc(C(C)C)cc3)c(=O)c12 1789834 BXZJOPXSWWLIER-UHFFFAOYSA-N 432.545 5.295 0 50 IKAA O=C(Nc1ccc2oc(-c3ccc4ccccc4c3)nc2c1)c1ccc(Cl)c(Cl)c1 2057012 PTFUQOJUFHJUOC-UHFFFAOYSA-N 433.294 7.207 0 50 IKAA COC(=O)c1c(NC(=O)[C@H](C)Oc2cccc(Cl)c2)sc2c1-c1ccccc1CC2 2768188 WNFZBDFNHYCPSC-ZDUSSCGKSA-N 441.936 5.360 0 50 IKAA CSc1nnc2c(n1)O[C@@H](c1ccc(OCc3ccccc3)cc1)Nc1ccccc1-2 2897538 DZUDKTUBTKPOLW-QFIPXVFZSA-N 428.517 5.343 0 50 IKAA C[C@H](NC(=O)c1ccccc1NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1 6268966 CESWVECTBLSEFQ-SFHVURJKSA-N 430.529 5.132 0 50 IKAA COc1ccc(C2=NN(c3cccc(C(F)(F)F)c3)[C@H](c3ccc(OC)cc3)C2)cc1 8386741 UCFUGLYTZVPZHR-QHCPKHFHSA-N 426.438 6.078 0 50 IKAA CC1=NN(C(=O)c2cccc(COc3cc(Cl)ccc3Cl)c2)[C@@](O)(C(F)(F)F)C1 8455212 JIFXVPMSIYRTSB-SFHVURJKSA-N 447.240 5.045 0 50 IKAA CCc1ccc2occ(CC(=O)Nc3c(C(=O)c4ccc(F)cc4)oc4ccccc34)c2c1 8612002 HSOOGIZKFVJGJQ-UHFFFAOYSA-N 441.458 6.293 0 50 IKAA CCCCc1nc(CN2CCc3c([nH]c4ccccc34)[C@H]2c2cccc(OC)c2OC)c[nH]1 11664165 FNTYBSYMOJAUGE-AREMUKBSSA-N 444.579 5.399 0 50 IKAA CCOc1ccc2c(c1)-c1c(ss/c1=N\c1cc(Cl)ccc1Cl)C(C)(C)N2 13562040 DEQAFJGKCQZGOZ-NMWGTECJSA-N 437.417 7.075 0 50 IKAA O=C(NCc1cccs1)[C@H]1CC12CCN(Cc1ccc3c(c1)Cc1ccccc1-3)CC2 14966701 TUIRLYNSVDOOTI-RUZDIDTESA-N 428.601 5.238 0 50 IKAA Cc1ccccc1-c1cc(C(=O)N2CCN(c3ccccc3)CC2)c2cccc(Cl)c2n1 19635110 UIYPUTSKJYZRNJ-UHFFFAOYSA-N 441.962 5.826 0 50 IKAA COc1ccccc1[C@H]1CCCN1C(=O)CN1Cc2ccccc2O[C@H](c2ccsc2)C1 39490075 UGQNOPFCFCISRJ-RDGATRHJSA-N 448.588 5.056 0 50 IKAA COc1cccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccc(F)c(F)c2)c1 248187574 IYMXEFRARXEVOL-GMAHTHKFSA-N 426.850 5.869 0 50 IKAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3C[C@@H](OC(C)=O)[C@]12C 253490916 KNHGHMDIHVHLKX-TVLNBVNISA-N 446.628 5.345 0 50 IKAA CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@@]2(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]32)CC1=O 257346684 JRLVDQSYDDODPL-DQKYJYDKSA-N 444.700 7.218 0 50 IKAA O=C(NC1CCCC1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Cl)c(Cl)c1)N2 674662 SEYULWWBUUIQEV-ZBFHGGJFSA-N 447.288 5.523 0 50 IKAA O=C(c1cnn2c1N[C@@H](c1ccccc1)C[C@@H]2C(F)(F)F)N1CCCc2ccccc21 1061789 JBCLIPOWANGODI-UYAOXDASSA-N 426.442 5.136 0 50 IKAA Cc1cc(CSc2ccccc2)ccc1NS(=O)(=O)c1ccc(Br)cc1 1093060 DJLUOQGVGMCUNR-UHFFFAOYSA-N 448.407 5.851 0 50 IKAA Cc1ccc(-c2nnc(SCC(=O)Nc3cc(C)c(C)cc3Br)o2)cc1 1135480 DJIWHJFRJODRQL-UHFFFAOYSA-N 432.343 5.155 0 50 IKAA COC(=O)c1c(NC(=O)c2cc(-c3ccc(C)s3)nc3ccccc23)sc2c1CCC2 1199806 OPBQTXRXFZKGEW-UHFFFAOYSA-N 448.569 5.861 0 50 IKAA COc1ccc(CCNC(=O)c2cc(-c3ccc(C)s3)nc3ccccc23)cc1OC 1200782 PAKVAAGEHYJIIE-UHFFFAOYSA-N 432.545 5.261 0 50 IKAA O=C(Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(C(F)(F)F)oc2c1)c1ccco1 1770984 JFJWTPWULANHGM-UHFFFAOYSA-N 434.753 5.944 0 50 IKAA Cc1ccc(C(=O)[C@H](OC(=O)c2ccc3c(c2)-c2ccccc2C3=O)c2ccccc2)cc1 2079707 OKSKGMNQDGNZKG-MUUNZHRXSA-N 432.475 5.987 0 50 IKAA COc1ccccc1OC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12 2285329 YTLUIVHCPXIPKF-UHFFFAOYSA-N 434.289 5.892 0 50 IKAA CCCOC(=O)c1c(NC(=O)c2c(F)c(F)c(F)c(F)c2F)sc2c1CC[C@@H](C)C2 2737029 NVEUSHDCBOLLHL-MRVPVSSYSA-N 447.425 5.388 0 50 IKAA Cc1cc(C)n(Cc2ccc(NC(=O)c3ccc(COc4ccccc4Cl)o3)cc2)n1 2743949 MUSLMTCNRLWWHI-UHFFFAOYSA-N 435.911 5.626 0 50 IKAA C[C@@H]1Cc2ccccc2N1C(=O)c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12 2779616 VWDSUAZTCFVVIE-GFCCVEGCSA-N 428.439 5.068 0 50 IKAA O=C1OC(c2ccccc2F)=N/C1=C/c1ccc(OCCOc2ccccc2Cl)cc1 2823902 RQAYEKXHAUFSNT-RCCKNPSSSA-N 437.854 5.281 0 50 IKAA CCc1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccc(OC)cc2)cc1 2862040 BACBVVGHMPNBKM-DEOSSOPVSA-N 443.474 5.249 0 50 IKAA Cc1ccc2nc(-c3cc(NC(=S)NC(=O)c4ccc(C)c(C)c4)ccc3Cl)oc2c1 2979142 ZBBMSTGDJIARRF-UHFFFAOYSA-N 449.963 6.200 0 50 IKAA O=C(NC12CC3CC(CC(C3)C1)C2)c1cccc(C(=O)NC23CC4CC(CC(C4)C2)C3)c1 4076309 HUOPPFBNVQLPSO-UHFFFAOYSA-N 432.608 5.084 0 50 IKAA Cc1c(C(=O)Nc2ccc(Cl)cc2)sc(NC(=O)C(F)(F)F)c1C(=O)OC(C)C 8721325 OMFHWXXNMSDPKU-UHFFFAOYSA-N 448.850 5.028 0 50 IKAA Cc1[nH]c2ccc(C(=O)N3CCC(n4c(C5CCC5)nc5cccnc54)CC3)cc2c1C 12247147 UTXBXADNROPQMG-UHFFFAOYSA-N 427.552 5.274 0 50 IKAA C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](O)/C(=C\c3cccc(Cl)c3Cl)C[C@H]12 253508584 WHQRSVDLJNJCEK-XIHHMADASA-N 449.462 6.751 0 50 IKAA Cc1ccccc1C[C@H](CO)CN[C@H](Cc1ccccc1Br)c1ccco1 2325841729 DYRXJSHBWKMABA-PGRDOPGGSA-N 428.370 5.075 0 50 IKAA C[C@@H](CC1CCCCC1)C(=O)NC1CCC(NC(=O)c2ccc(CC3CC3)s2)CC1 2325853520 SCFZFAANYKRXNT-RPCJCACASA-N 430.658 5.464 0 50 IKAA CCc1ccccc1NC(=O)c1ccc(CN(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1 652566 CDZHZTNTJQEQIR-UHFFFAOYSA-N 436.577 5.084 0 50 IKAA O=C(c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Cl)c(Cl)c1)N2)N1CCCC1 866841 YWHZTUSPIXUJAW-DZGCQCFKSA-N 433.261 5.086 0 50 IKAA CCc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C(C)C)s2)cc1 1128502 PXCAZRODUBSPKF-LJQANCHMSA-N 431.517 5.080 0 50 IKAA O=C1N/C(=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)C(=O)N1Cc1ccc(F)cc1 1162970 LLBWLIFSTVPANU-YDZHTSKRSA-N 443.453 5.061 0 50 IKAA Cc1cc(C)c2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CSc1nncn1C 2260585 MNRAXEGMXLANIQ-UHFFFAOYSA-N 448.664 5.325 0 50 IKAA CC(C)(C)c1cc(C(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O 2518866 MEDHOMHFZXAFJR-UHFFFAOYSA-N 438.652 7.519 0 50 IKAA biogenic COc1ccc(CNC(=O)COc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)cc1 2825097 ASJFXJAEWRVWEZ-UHFFFAOYSA-N 443.541 5.657 0 50 IKAA COc1cc(CNc2ccc(NC(=O)C(C)C)cc2)ccc1OCc1ccccc1Cl 2836400 IMZTZVDCVQVUQS-UHFFFAOYSA-N 438.955 6.134 0 50 IKAA O=C(Nc1nc2ccc(Cl)cc2s1)c1cc(I)ccc1Cl 2836794 NHYBGGFVVOMOJL-UHFFFAOYSA-N 449.100 5.460 0 50 IKAA Cc1ccc(Cl)cc1NP(=O)(Oc1cccc(C)c1C)Oc1cccc(C)c1C 2963439 PBPQXRSPYGNQKJ-UHFFFAOYSA-N 429.884 7.560 0 50 IKAA Clc1cc(Br)ccc1OCCCCn1c2ccccc2c2ccccc21 2993262 IBSBQSPWATVCPJ-UHFFFAOYSA-N 428.757 7.070 0 50 IKAA CCOC(=O)c1[nH]c2c(c1Cc1ccccc1C)C(=O)C[C@@H](c1ccc(OCC)cc1)C2 9560010 SEEXJLDNZLYYPO-FQEVSTJZSA-N 431.532 5.402 0 50 IKAA O=C(c1csc(-c2cccs2)n1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccccn1 11818046 WMIQMXCFIPMFRB-QFIPXVFZSA-N 442.569 5.536 0 50 IKAA O=C(c1cccc(-c2ncc[nH]2)c1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccccc1F 11819235 YNPGVZQALKQNKM-VWLOTQADSA-N 436.490 5.485 0 50 IKAA Cc1ccc(C(=O)N(Cc2ccc(OCc3cccc(F)c3)cc2)Cc2ccccn2)s1 11882432 IDLIOVUPKMMJMX-UHFFFAOYSA-N 446.547 6.012 0 50 IKAA Clc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4cccs4)=NN32)c(Cl)c1 12194378 KXQDIKVUBAADQW-PXNSSMCTSA-N 435.763 6.951 0 50 IKAA COc1ccc(NC(=O)CC[C@@H]2CCCN(Cc3csc(C(C)=O)c3)C2)cc1Cl 12580325 ZPYBEMZLKYMMQS-INIZCTEOSA-N 434.989 5.244 0 50 IKAA COc1ccccc1[C@H]1CCCN1Cc1nc(C(c2ccccc2)c2ccccc2)no1 14960597 ADOPHDXXLYVRLF-HSZRJFAPSA-N 425.532 5.596 0 50 IKAA CCc1c(C)sc(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)c1C(=O)Nc1cccc(Cl)c1 19648376 MWPUHFRDEDZMKG-DLBZAZTESA-N 448.972 5.354 0 50 IKAA CN(C(=O)CC1CCCC1)c1ccc(Cl)c(COc2cccc3cnccc23)c1Cl 68248870 OZEZQEPCCWFFJQ-UHFFFAOYSA-N 443.374 6.664 0 50 IKAA in-vivo O=C1[C@@H]2[C@@H](c3ccccc3)O[C@@H](c3ccccc3)[C@@H]1[C@@H](c1ccccc1)N[C@H]2c1ccccc1 106262862 IBONGHOLTHILSV-GMGFBHKQSA-N 445.562 6.387 0 50 IKAA C[C@@H](SCC(=O)Nc1cc(Br)c(F)cc1F)c1nc2ccccc2[nH]1 170604793 YFUKRAAWBSZSNR-SECBINFHSA-N 426.286 5.037 0 50 IKAA CC[C@]1(C(=O)c2ccccc2)[C@H]2c3c(ccc4ccccc34)OC(=O)[C@]21C(=O)c1ccccc1 229901018 UCPJDYCVQGWTTI-WKNQFTJWSA-N 446.502 6.005 0 50 IKAA O=C(O[C@H](C(=O)Nc1ccc(F)cc1)c1ccccc1)C(c1ccccc1)c1ccccc1 328589523 CQVKRESASDDATA-SANMLTNESA-N 439.486 5.881 0 50 IKAA CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2C[C@H]2C(=O)NCc2ccco2)cc1F 1775965226 OSKJJIHULLYCPQ-NHCUHLMSSA-N 445.494 5.090 0 50 IKAA O=C(COc1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1)OCc1ccccc1 1799108 YAQTYOZOJMDQDQ-UHFFFAOYSA-N 443.480 5.192 0 50 IKAA Cc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(C)cc3)c(C3CCCCC3)c2)cc1 1852023 BIKTTYBRKYDTKF-UHFFFAOYSA-N 428.528 6.790 0 50 IKAA Cc1c(OCC(=O)c2ccc(-c3ccccc3)cc2)ccc2c(-c3ccccc3)cc(=O)oc12 2294074 KEEFUNUVTUNMFK-UHFFFAOYSA-N 446.502 6.697 0 50 IKAA Cc1ccc(-n2c(SCc3c(F)cccc3Cl)nnc2-c2ccc(Cl)cc2)cc1 2508584 PJWSGTYHCOELCL-UHFFFAOYSA-N 444.362 6.981 0 50 IKAA CC[C@@H](C)c1ccc(NC(=S)Nc2c(C)nn(Cc3c(F)cccc3Cl)c2C)cc1 2857317 XQLINZZWAXBISN-CQSZACIVSA-N 445.007 6.663 0 50 IKAA Cc1ccccc1Cn1nc(C)c(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c1C 2868156 FHBAEPSVHQUFDD-UHFFFAOYSA-N 446.554 6.324 0 50 IKAA FC(F)(F)c1ccc(Cl)c(N2N=C(/C=C/c3cccs3)C[C@@H]2c2cccs2)c1 4012491 DNQJPOVLCBGJCK-IPLHWJFFSA-N 438.927 7.503 0 50 IKAA O=C(NC(=S)Nc1ccc(Cl)cc1C(F)(F)F)c1cccc2c(Cl)cccc12 8904560 AZAZNOMFDUAIEY-UHFFFAOYSA-N 443.277 6.292 0 50 IKAA COc1ccc(CN(Cc2ccccn2)C(=O)c2cccc3c(C)c(C)[nH]c23)cc1OC 11998205 PHVSBPCHMXXUIR-UHFFFAOYSA-N 429.520 5.040 0 50 IKAA COc1cc(-c2nc3c(c(C)nn3-c3ccccc3)c3cc(OC)c(OC)cc23)ccc1O 13120173 LPBAKOPKPNPQTC-UHFFFAOYSA-N 441.487 5.281 0 50 IKAA COc1ccc2ccccc2c1[C@@H]1NC(=O)NC(C)=C1C(=O)Nc1cc(Cl)ccc1C 15746505 UKBFFYZSINLRMY-JOCHJYFZSA-N 435.911 5.077 0 50 IKAA CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)C1 100109283 UNFFTTLFOJCQPA-MHECFPHRSA-N 445.390 6.287 0 50 IKAA C[Si](C)(CC[C@@H]1C[C@H]2C=C[C@H]1C2)c1ccc([Si](C)(C)CC[C@@H]2C[C@H]3C=C[C@H]2C3)cc1 170156331 QALLAEJZRWYAHS-MGEKTERKSA-N 434.816 6.722 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](C1)C[C@@H](O)[C@@H]1[C@H]2CC[C@@]2(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]12 257356766 KDJPNDQOTCHXMI-CYEICOITSA-N 446.716 7.010 0 50 IKAA O=C(O)CCCN(Cc1ccccc1Cl)C(=O)OCC1c2ccccc2-c2ccccc21 309591574 IUSPTTFMGQQZEU-UHFFFAOYSA-N 449.934 5.956 0 50 IKAA CCOC(=O)Nc1sc(NC(=O)[C@@H]2C[C@@H]2c2cccs2)nc1-c1ccc(C)cc1 1857798809 BGTNOWHMCRAMGC-LSDHHAIUSA-N 427.551 5.491 0 50 IKAA Brc1cccc(Oc2ccc(-c3nc([C@H](c4ccccc4)C4CC4)no3)cn2)c1 1875335781 GXKGIBLAZGLUHY-OAQYLSRUSA-N 448.320 6.228 0 50 IKAA Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1 1121623 XRWGRMWJPGTBDY-UHFFFAOYSA-N 449.454 5.459 0 50 IKAA Cc1ccc(-n2c(SCc3c(Cl)cccc3Cl)nc3ccccc3c2=O)cc1 2259925 WGCCLFDCUHTITK-UHFFFAOYSA-N 427.356 6.293 0 50 IKAA O=C(Nc1ccccc1)OCC12CC3CC(C1)CC(COC(=O)Nc1ccccc1)(C3)C2 4258153 VTZQGRACBRLBGK-UHFFFAOYSA-N 434.536 6.070 0 50 IKAA O=C(O)c1cc(-c2ccc(-c3nc(O)c4c5c(sc4n3)CCCC5)o2)ccc1Cl 8711271 DWSYSDJQRZHAOO-UHFFFAOYSA-N 426.881 5.554 0 50 IKAA CCCCOP(=O)(OCCCC)[C@H](Nc1ccccc1)c1cc(OC)ccc1OC 9046729 LHRRKFRMDRKNHW-QHCPKHFHSA-N 435.501 6.641 0 50 IKAA O=C(CCc1nc2ccccc2[nH]1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccccc1F 11819031 IZKQYPYBUALIAP-MHZLTWQESA-N 438.506 5.290 0 50 IKAA O=C(CCc1nc2ccccc2s1)N1CCC(c2ccnc(-c3ccccc3)n2)CC1 11978754 LEIZBZGWPPDRAF-UHFFFAOYSA-N 428.561 5.092 0 50 IKAA O=C(Nc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 16393893 DBXANWLKNLZMSK-UHFFFAOYSA-N 436.320 5.438 0 50 IKAA O=C(c1cc(-c2ccccc2)nc2ccc(Cl)cc12)N1CCN(c2ccccc2)CC1 17095656 ZBYXVKNLGBWEDN-UHFFFAOYSA-N 427.935 5.518 0 50 IKAA Fc1cc(F)c(F)c(Cn2ccc(NC(=S)Nc3ccc(Cl)c(Cl)c3)n2)c1F 19648468 QNPODSVKTBUNRG-UHFFFAOYSA-N 449.260 5.604 0 50 IKAA Clc1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2ccccc2)N2NC=NC2=N3)c(Cl)c1 19892145 PNEVKSZDOBTZKD-GOTSBHOMSA-N 447.325 5.798 0 50 IKAA Cc1ccccc1[C@H]1Oc2ccc(Cl)cc2C2=C1[C@H](c1ccccc1F)N1N=CNC1=N2 25783915 WNISQGAYTJXXDB-BJKOFHAPSA-N 444.897 5.592 0 50 IKAA Fc1cc([C@@H]2OCC[C@H]2c2nc(-c3cccnc3Oc3ccccc3)no2)ccc1Cl 170606746 PWYJLDKYYFUXPP-UZLBHIALSA-N 437.858 5.962 0 50 IKAA CCCn1c(-c2ccc(Br)cc2)nc2ccc(NCc3ccc(F)cc3)nc21 205370153 RPNQWWSSADJSGS-UHFFFAOYSA-N 439.332 6.022 0 50 IKAA CC(C)CNC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 334162792 ZLYQIMSFKCNNRR-SFNIFFSKSA-N 447.704 5.166 0 50 IKAA O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)c1cc(Cl)cc(Br)c1 1875303598 FDXPLOJSZXFWGP-UHFFFAOYSA-N 428.138 6.132 0 50 IKAA Cc1ccc(CSc2nnc3c(n2)O[C@H](/C=C/c2ccco2)Nc2ccccc2-3)cc1 684028 VEGZMQWHTKOCLM-JNCYCUAHSA-N 428.517 5.576 0 50 IKAA Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl 1115993 RCADTNISIHPHPZ-CYBMUJFWSA-N 442.302 5.911 0 50 IKAA COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)ccc1OCc1ccccc1F 1173441 ZINBZWBKFGUECA-UHFFFAOYSA-N 436.508 5.257 0 50 IKAA CC(C)c1ccc(N(CC(=O)Nc2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1 1204453 PXNDBGCYBLVKCP-UHFFFAOYSA-N 438.549 5.007 0 50 IKAA CC1(C)C[C@@](C)(c2ccccc2)c2ccccc2N1C(=O)c1cccc(Br)c1 2059430 BNUNITCPUQZIJN-VWLOTQADSA-N 434.377 6.584 0 50 IKAA Cc1ccc(OCC(=O)Nc2sc(C)c(-c3ccc(C(C)C)cc3)c2C(N)=O)cc1C 2105361 RRPONLNPYUHRPF-UHFFFAOYSA-N 436.577 5.580 0 50 IKAA O=C(Nc1ccc(OC[C@H](O)Cn2c3ccccc3c3ccccc32)cc1)c1ccccc1 2332452 NHTQVZZHFRDAPM-JOCHJYFZSA-N 436.511 5.487 0 50 IKAA Cc1onc(-c2ccccc2Cl)c1C(=O)NCCC(c1ccccc1)c1ccccc1 2736888 KKQREGZNPFTTPH-UHFFFAOYSA-N 430.935 6.255 0 50 IKAA Cc1sc2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)sc2ccccc21 3121918 QZEDGYVSAQZYHF-UHFFFAOYSA-N 438.706 7.129 0 50 IKAA CC(C)(C)c1cc(CCC(=O)Nc2c3c(nc4c2CCC4)CCC3)cc(C(C)(C)C)c1O 3146375 TXBBXONIDPCMPJ-UHFFFAOYSA-N 434.624 5.931 0 50 IKAA biogenic CCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O 3864230 FIGYAUKROVGBCD-SJORKVTESA-N 429.538 5.038 0 50 IKAA CCCCOP(=O)(OCCCC)[C@@H](Nc1ccccc1)c1cc(OC)ccc1OC 9046730 LHRRKFRMDRKNHW-HSZRJFAPSA-N 435.501 6.641 0 50 IKAA CC[C@@H](CCNC(=S)Nc1ccccc1Cl)NC(=S)Nc1ccccc1Cl 12418824 WWSFTXOJUIWTBX-ZDUSSCGKSA-N 441.453 5.435 0 50 IKAA O=C(/C=C/c1ccccc1)N1CCC[C@H](c2nc(-c3ccncc3)ncc2-c2ccccc2)C1 15072470 FUNFNTDYVIEHDF-AAJFVQQISA-N 446.554 5.625 0 50 IKAA O=C(Nc1ccccc1Cc1ccccc1)c1cc(-c2ccncc2)nc2ccc(Cl)cc12 16392100 PEVKREMGYKXRAY-UHFFFAOYSA-N 449.941 6.793 0 50 IKAA CCOC(=O)Cn1nc(C2CC2)c2c(C(F)(F)F)cc(-c3ccc(C(C)(C)C)cc3)nc21 20605803 NQKUCIVOLXVQQL-UHFFFAOYSA-N 445.485 5.855 0 50 IKAA Cc1ccc(C2=NN3[C@H](c4ccc(F)cc4)Oc4ccc(Br)cc4[C@H]3C2)cc1 100700381 VKTHWCUSUZHQKJ-GGAORHGYSA-N 437.312 6.139 0 50 IKAA CC(=O)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C 252431005 XRPYRCCVSZYAQT-GIJGWQTJSA-N 428.657 6.893 0 50 IKAA Cc1ccc(NC2(C(=O)N[C@@H]3COC[C@H]3Cc3ccnc4ccccc34)CCCCC2)cc1 1704312224 FZRJGJZNYYKFAB-ATIYNZHBSA-N 443.591 5.032 0 50 IKAA Cc1sc(NC(=O)c2ccc(Cl)s2)c(C(N)=O)c1-c1ccc(C(C)(C)C)cc1 652088 SGBCMOMSDZHWLZ-UHFFFAOYSA-N 432.998 6.087 0 50 IKAA CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)c1ccc(OC)cc1OC 657228 MRQQCRXNZLAYKT-UHFFFAOYSA-N 429.469 5.000 0 50 IKAA O=C(Nc1ccc(-c2noc(-c3ccc(Br)o3)n2)cc1)c1cccc(Cl)c1 1086063 UCOXQXMBDZKBOP-UHFFFAOYSA-N 444.672 5.665 0 50 IKAA CCCCOC(=O)Oc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1 1807408 HJQXJHZVMNAJHK-UHFFFAOYSA-N 433.254 5.663 0 50 IKAA O=C(Nc1ccc(O)c(-c2nc3ccccc3s2)c1)c1cccc(Oc2ccccc2)c1 2030182 LEPYDAWMCKIRJR-UHFFFAOYSA-N 438.508 6.714 0 50 IKAA CCCCc1cc2c(=O)c(-c3cc4ccccc4o3)coc2cc1O[C@H](C)C(=O)OCC 2441906 QMDDCCOWOHVQEN-MRXNPFEDSA-N 434.488 5.879 0 50 IKAA Cc1cccc(CSc2nc3ccccc3c(=O)n2-c2ccc(Br)cc2)c1 2508602 NQZGSWREWJTOJX-UHFFFAOYSA-N 437.362 5.749 0 50 IKAA O=C(NC(=S)Nc1ccc2oc(-c3cccc(Cl)c3)nc2c1)c1ccc(Cl)cc1 2979858 SFNDEPMIUIOCPA-UHFFFAOYSA-N 442.327 5.928 0 50 IKAA COc1c(Cl)cc(C(=O)Nc2cc(-c3nc4cc(C)ccc4o3)ccc2C)cc1Cl 2980891 CQNKKYLHTWAQIZ-UHFFFAOYSA-N 441.314 6.679 0 50 IKAA CCCCN(Cc1ccccc1)C(=O)c1oc(=O)c2ccccc2c1-c1ccc(C)cc1 4972101 ABBJUNJDCWVEDW-UHFFFAOYSA-N 425.528 6.211 0 50 IKAA aggregator COC(=O)c1ccc(Nc2nc(-c3ccc(Br)cc3)nc3ccccc23)cc1 8951511 BDGZZZTYGSBXNT-UHFFFAOYSA-N 434.293 5.590 0 50 IKAA COCc1ccc(CN2CCOc3c(cc(-c4cnc5ccccc5c4)cc3OC)C2)o1 12024102 MPOXGBFQBAGOMX-UHFFFAOYSA-N 430.504 5.044 0 50 IKAA O=C(C1CCC1)N1CCOc2c(cc(-c3csc4ccccc34)cc2O[C@@H]2CCOC2)C1 15001611 YKKWTNHLIWOJSZ-HXUWFJFHSA-N 449.572 5.257 0 50 IKAA COc1ccc(Cc2noc(CN(C)Cc3sc4ccccc4c3Cl)n2)cc1OC 23338205 NOIGNNCAYJOTOK-UHFFFAOYSA-N 443.956 5.178 0 50 IKAA O=C(c1cc(-c2ccc3c(c2)OCCO3)on1)N(Cc1ccccc1Cl)c1ccccn1 28403687 PMOUZPUTKMBHJL-UHFFFAOYSA-N 447.878 5.008 0 50 IKAA CC(=O)N1N=C(c2ccco2)C[C@H]1c1cn(-c2ccccc2)nc1-c1cccc(Cl)c1 170618379 GWIGLEUOKWEFLX-QFIPXVFZSA-N 430.895 5.483 0 50 IKAA CN(Cc1ccccc1C(F)(F)F)C(=O)c1csc(-c2cnn(-c3ccccc3)c2)n1 494033739 SQOFVQJSWNGAPR-UHFFFAOYSA-N 442.466 5.287 0 50 IKAA CCc1nc2sc(C(=O)Nc3ccc(Br)cc3)c(N)c2c2c1CCCC2 947958 SBDNTHHKKLLULA-UHFFFAOYSA-N 430.371 5.335 0 50 IKAA CC[C@H](C(=O)NCc1ccc(CNC(=O)[C@@H](CC)c2ccccc2)cc1)c1ccccc1 1113265 UTTPTXKXMBIPQN-UIOOFZCWSA-N 428.576 5.307 0 50 IKAA CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1ccc(Cl)cc1Cl 1131825 VLYHNAVRARMHAM-UHFFFAOYSA-N 425.316 5.142 0 50 IKAA C[C@@H]1CCCc2sc3ncn4c(SCC(=O)c5ccc(Cl)cc5)nnc4c3c21 1156455 MGGZNUBNAOCYFG-LLVKDONJSA-N 428.970 5.407 0 50 IKAA O=C(c1ccc(CSc2ccc(Cl)cc2)cc1)N1CCN(c2ccccc2F)CC1 1161542 YRKWVTQUWJVORP-UHFFFAOYSA-N 440.971 5.734 0 50 IKAA CCOC(=O)c1c(NC(=O)Cc2ccc(F)cc2)sc(C)c1-c1cc(C)ccc1C 2105443 PINOSMVJSWENEH-UHFFFAOYSA-N 425.525 5.837 0 50 IKAA Cc1cccc(C)c1NC(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1 2117899 RHJZYSXEFHOSGF-UHFFFAOYSA-N 426.545 5.553 0 50 IKAA CC(C)(C)c1ccc(C(=O)N[C@@H](SCc2ccccc2)C(Cl)(Cl)Cl)cc1 2672885 FHUPQXSQJORPMC-SFHVURJKSA-N 430.828 6.344 0 50 IKAA CC[C@@H](Sc1nc(-c2ccccc2)cc(-c2ccccc2)n1)C(=O)Nc1cc(C)on1 2768429 RPLUZPPVQKSEJN-OAQYLSRUSA-N 430.533 5.616 0 50 IKAA COc1cc(/C=C2/N=C(c3ccc(F)cc3)OC2=O)ccc1OCCSc1ccccc1 2822240 QCTMKCGBGVLAFQ-RCCKNPSSSA-N 449.503 5.350 0 50 IKAA O=C(NCCOc1cccc2cccnc12)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 2824279 IVRPNYRKMWCDMT-UHFFFAOYSA-N 428.332 5.081 0 50 IKAA COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)CSc1ccc(Cl)cc1 2879776 CEBBLLINOVCCJN-UHFFFAOYSA-N 440.977 6.356 0 50 IKAA O=C(/C=C/c1ccccc1)N[C@H](Oc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl 3019007 HBQWZCZPPVPNGN-YXMGTMDOSA-N 439.553 5.898 0 50 IKAA CC(C)Oc1ccc([C@@H](CC(=O)O)NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)cc1 3623811 DZVSTVQGSQPIJS-NOZRDPDXSA-N 449.572 5.639 0 50 IKAA O=C(NC12CC3CC(CC(C3)C1)C2)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccccc1)N2 8444763 UANNKVWIAGLVDX-MTBNTBEFSA-N 444.501 5.242 0 50 IKAA C[C@@H](CNC(=O)c1cccc(Cl)c1)Oc1cccc(CN(C)Cc2ccsc2)c1 11840033 MWYSMQWVZOZXKL-KRWDZBQOSA-N 428.985 5.231 0 50 IKAA CC(=O)Nc1ccc(CN(Cc2cccnc2)C[C@H]2CCCN(C3CCCCC3)C2)cc1 11937592 CYHHJKJBSWMOQA-RUZDIDTESA-N 434.628 5.087 0 50 IKAA O=C(Nc1cc(C(=O)N2C[C@H]3CCC[C@H]2C3)c2c(c1)ncn2C1CCCC1)c1ccccc1 102702271 OIYWCUVKZNCEPA-AVRDEDQJSA-N 442.563 5.418 0 50 IKAA Oc1ccccc1-c1csc(-c2cccc(-c3nc(-c4ccccc4O)cs3)c2)n1 219039957 JCCWXDFWWAUWKL-UHFFFAOYSA-N 428.538 6.679 0 50 IKAA CN(C)[C@@H](c1nc(-c2ccc(Oc3ncc(C(F)(F)F)cc3Cl)cc2)no1)C1CC1 252498729 RJSRWUXCFLEYHS-MRXNPFEDSA-N 438.837 5.609 0 50 IKAA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=C[C@H](O)[C@@]4(O)C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]21C 257355437 ARXHRTZAVQOQEU-BPMKXIEOSA-N 430.673 5.496 0 50 IKAA O=C(NCCSc1ncc(C(F)(F)F)cc1Cl)c1ccc(Cl)c(Cl)c1 263640070 WBLREGKPXSBXNG-UHFFFAOYSA-N 429.678 5.583 0 50 IKAA CN(C)C(=O)c1cccc(CNC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c1 482826198 JZBHINNXIXRUEN-UHFFFAOYSA-N 426.438 5.004 0 50 IKAA Cc1ccc(-c2cnc([C@@H]3CCCCN3C(=O)c3cc(O)nc4cc(F)ccc34)[nH]2)cc1 1875261922 FORQEUWEYZBQMJ-QFIPXVFZSA-N 430.483 5.145 0 50 IKAA CCc1ccc([C@H](O)CN(Cc2ccccc2)C(=O)c2cc(Cl)c(F)cc2F)cc1 2325853019 AMUKLIHOQIOEEM-HSZRJFAPSA-N 429.894 5.557 0 50 IKAA COc1ccc(OC)c(NC(=S)NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c1 1003184 HMLISOVZTLEUHN-UHFFFAOYSA-N 443.528 5.046 0 50 IKAA Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1 1149749 RXDGFSITPRGGKS-UHFFFAOYSA-N 435.332 5.355 0 50 IKAA COc1ccc2c(Cl)c(C(=O)Nc3ccccc3C(=O)Nc3ccccc3)sc2c1 1794840 NBVJBFJDWNDGAP-UHFFFAOYSA-N 436.920 6.068 0 50 IKAA Cc1ccc(C(=O)COc2cccc(NC(=O)c3ccc(Cl)cc3Cl)c2)cc1C 2079721 CCGKHRGABPXKKK-UHFFFAOYSA-N 428.315 6.124 0 50 IKAA O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1ccc(Cl)c(Cl)c1 2143653 VBPNKNYNFCJZBT-UHFFFAOYSA-N 447.916 6.558 0 50 IKAA C[C@H](Cc1ccccc1)NC(=O)C[C@H](c1ccccc1)c1ccc(O)c(Cl)c1Cl 2234849 BEHZACCXCLMDHC-OXQOHEQNSA-N 428.359 5.968 0 50 IKAA O=C(Nc1ccc(Cl)cc1)c1ccn(COc2ccc(Cl)cc2Br)n1 2795290 FZHJGFJDBCJAFU-UHFFFAOYSA-N 441.112 5.241 0 50 IKAA O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)C(c1ccccc1)c1ccccc1 2858718 OMWFKVFLSOMQCU-UHFFFAOYSA-N 442.540 5.258 0 50 IKAA CCOC(=O)c1ccc(NC(=S)Nc2cnn(Cc3ccc(Cl)cc3Cl)c2)cc1 2859129 LCKLQCUKKYYTCV-UHFFFAOYSA-N 449.363 5.224 0 50 IKAA Cc1ccc(C(=O)CSc2nc3sc(C)c(C)c3c(=O)n2-c2ccccc2)cc1C 2861165 CGNVKHPTTSZNJC-UHFFFAOYSA-N 434.586 5.656 0 50 IKAA O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Br)ccc1Cl 2951655 ZGIOUSZKVBAGCD-UHFFFAOYSA-N 446.572 6.392 0 50 IKAA Cc1cc(CSc2nc3ccccc3[nH]2)c(C)cc1CSc1nc2ccccc2[nH]1 6459144 ZYJFAYKWFNHKHV-UHFFFAOYSA-N 430.602 6.641 0 50 IKAA CCOC(=O)c1c(C)nc(Nc2nc3ccccc3o2)nc1CSc1ccc(C)cc1 9088097 XANPQIRIUQISBR-UHFFFAOYSA-N 434.521 5.447 0 50 IKAA Cn1c(SCc2ccc(Br)cc2)nnc1-c1ccc(Cl)c(Cl)c1 13325429 WPJHUXBQXHVMBV-UHFFFAOYSA-N 429.170 5.844 0 50 IKAA CC[C@H](NC(=O)c1cc(C)nc2onc(-c3ccc4c(c3)OCO4)c12)c1ccc(C)cc1C 13641618 LMEZQRGJHPOEIT-FQEVSTJZSA-N 443.503 5.425 0 50 IKAA S=C(Nc1cnn(Cc2ccc(Cl)cc2Cl)c1)Nc1ccc(Cl)cc1Cl 19644202 DSKNAJLXOQBFCH-UHFFFAOYSA-N 446.190 6.354 0 50 IKAA Cc1cccc(N2CCN([C@@H](c3ccc(F)cc3)c3nnc(-c4ccccc4)o3)CC2)c1C 20178471 WJYADGBJCBQJIT-VWLOTQADSA-N 442.538 5.404 0 50 IKAA aggregator CSc1ccc2cc(CN[C@H](C)c3nc4ccccc4[nH]3)c(-c3cccs3)nc2c1 53523384 OCLNTYCQFGVOOE-OAHLLOKOSA-N 430.602 6.412 0 50 IKAA COc1cccc2c1P(C(C)(C)C)[C@@H]([C@H]1Oc3cccc(OC)c3P1C(C)(C)C)O2 204415643 KVPCVNGTJXEQKH-PSTSRGLJSA-N 446.464 5.652 0 50 IKAA CCOc1ccc([C@]23Oc4ccccc4[C@H](c4ccccc4C)[C@H]2C3(Cl)Cl)cc1 239248166 YFTAIBWAZMMXLG-VXNXHJTFSA-N 425.355 6.617 0 50 IKAA CC1=C(C(=O)O[C@@H]2CCC[C@@H](C)C2)[C@H](c2ccccc2OCc2ccccc2)NC(=O)N1 245380173 SLBKHXVFFDZUIS-PWAGRJGVSA-N 434.536 5.015 0 50 IKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccc(F)c(F)c2)cc1 248244654 LDMWKTXETIJEGU-GMAHTHKFSA-N 426.850 5.869 0 50 IKAA COc1cc(C)ccc1Oc1ccc(F)cc1NC(=O)Nc1ccc(-n2cncn2)cc1 1875272781 QQCZCZBOQYSDAT-UHFFFAOYSA-N 433.443 5.160 0 50 IKAA C[C@]1(Cc2ccccc2C(F)(F)F)CCCN1C(=O)Nc1ccc(Br)cc1 1875306164 WCHKALJOKUUIMJ-LJQANCHMSA-N 441.291 6.097 0 50 IKAA Cc1ccc(N=c2cc(C)nc(N[C@@H](C)c3ccc(Oc4cccnc4)cc3)[nH]2)c(C)c1 1875324732 LHEDXHZPWLKFAM-FQEVSTJZSA-N 425.536 5.928 0 50 IKAA O=C(N[C@@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl)c1c(F)cccc1F 2325825454 QHMMDOUUODNMOG-NRFANRHFSA-N 434.269 5.726 0 50 IKAA CCOc1ccc2nc(SCC(=O)Nc3ncc(C(F)(F)F)cc3Cl)sc2c1 1162305 NYFTVNHODUPCSS-UHFFFAOYSA-N 447.891 5.493 0 50 IKAA CCOc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc(C)c4)nc3c2)cc1 1171449 ALZCRFUFFGPXHG-UHFFFAOYSA-N 431.517 5.329 0 50 IKAA CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cc(Cl)ccc3OC)c2C(N)=O)C1 1200964 ZYUYNBUEZPPUQP-GFCCVEGCSA-N 434.989 5.302 0 50 IKAA O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nnc(CSCc2ccccc2F)s1 1251217 OOHUGSTXCNLXSU-UHFFFAOYSA-N 443.356 6.061 0 50 IKAA CCCSc1nc2c(c(=O)n1[C@@H]1CCOC(C)(C)C1)C1(CCCC1)Cc1ccccc1-2 2127035 VESAEWODFNDDAG-LJQANCHMSA-N 438.637 5.910 0 50 IKAA NC(=O)c1c(-c2ccc(Cl)cc2Cl)csc1NC(=O)c1csc2ccccc12 2769067 SSKZFHCTABZXOJ-UHFFFAOYSA-N 447.368 6.288 0 50 IKAA Cc1ccccc1CN(c1ccc(C(=O)Nc2ccc(C(C)C)cc2)cc1)S(C)(=O)=O 2838247 QXCJGEJXEYODJC-UHFFFAOYSA-N 436.577 5.337 0 50 IKAA CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)Nc1ccc2c(c1)OCO2 2853917 OXCROENHFZNQGJ-UHFFFAOYSA-N 440.546 5.053 0 50 IKAA O=C(CCCOc1ccc(Cl)cc1Cl)Nc1ccc(Cl)cc1C(F)(F)F 2863208 DRTMPTIDKJJRIJ-UHFFFAOYSA-N 426.649 6.463 0 50 IKAA O=P(Nc1ccc(SC(F)(F)F)cc1)(Oc1ccccc1)Oc1ccccc1 2900656 CKMVSTRHQDRPLX-UHFFFAOYSA-N 425.368 6.977 0 50 IKAA CCCCN(CCCC)C(=S)COCCOCC(=S)N(CCCC)CCCC 4521294 NKWPVGBRWCCVGT-UHFFFAOYSA-N 432.740 5.479 0 50 IKAA Cc1cccc(-n2c(Cc3ccccc3)nnc2SCC(=O)N2[C@@H](C)CCC[C@H]2C)c1 18006506 CVROOQMUHUVGDO-BGYRXZFFSA-N 434.609 5.048 0 50 IKAA O=C(CSc1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O)NCc1ccccc1 18254350 UMCXEIORUGSZSL-UHFFFAOYSA-N 434.948 5.257 0 50 IKAA COc1ccc(Cl)cc1-c1cc2c(c(OC)c1)OCCN(Cc1cc3ccccc3[nH]1)C2 55327733 BREPNMVFNWHETI-UHFFFAOYSA-N 448.950 5.900 0 50 IKAA CCC/C=C/C=C/C[C@@H]1C/C=C/C=C(C)\C=C\C=C/[C@@H](O)[C@@H](O)/C=C(C)/C=C/C=C/C(=O)N1 953009632 QUZNSWBEDCHESP-SSIUSDJISA-N 449.635 5.573 0 50 IKAA C[C@H](c1cccc(NC(=O)c2ccccc2)c1)N(C)C(=O)c1cc(O)nc2cc(F)ccc12 1875259876 XAQKAZAQCJWEAI-MRXNPFEDSA-N 443.478 5.165 0 50 IKAA Cc1ccc(C(=O)n2c(-c3ccc(Br)cc3)nc3ccccc32)cc1Cl 2134791424 SOJQGDVZLVXSOU-UHFFFAOYSA-N 425.713 6.116 0 50 IKAA CCC(=O)Nc1ccc2nc(SCC(=O)Nc3c(CC)cccc3CC)sc2c1 680594 VDQJWUIZPIDFME-UHFFFAOYSA-N 427.595 5.500 0 50 IKAA O=C1CS[C@@H](c2ccc(Cl)cc2)c2c(-c3ccccc3)nn(-c3ccccc3)c2N1 717983 GKJGBCNKCCPKHC-QHCPKHFHSA-N 431.948 5.967 0 50 IKAA Brc1ccc(CSc2nnc(-c3cccs3)n2-c2ccccc2)cc1 1080825 JJDHBTUUEYUILI-UHFFFAOYSA-N 428.380 6.051 0 50 IKAA O=C(Nc1ccccc1)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 1161375 XGDKKQQRUXDVMM-UHFFFAOYSA-N 435.427 5.150 0 50 IKAA CCOC(=O)c1c(C)oc2cc(Br)c(OCCOc3ccccc3F)cc12 1836078 QTTHETRXTQUIJS-UHFFFAOYSA-N 437.261 5.277 0 50 IKAA CCCOC(=O)c1c(NC(=O)c2c(-c3ccccc3)noc2C)sc2c1CC[C@H](C)C2 2092803 MGDQMUYZZUHNRX-AWEZNQCLSA-N 438.549 5.655 0 50 IKAA O=C(Nc1ncn(Cc2ccccc2Cl)n1)c1cc(-c2ccc(Cl)cc2Cl)on1 2798826 JCLWCMGLIZBNAH-UHFFFAOYSA-N 448.697 5.194 0 50 IKAA COc1cc(/C=C2/N=C(c3ccccc3)OC2=O)ccc1OC(=O)c1ccc(C(C)C)cc1 2822145 WFOOSZMPJWACOL-PXLXIMEGSA-N 441.483 5.382 0 50 IKAA CSc1ccccc1NC(=O)C(Cc1ccccc1)C(=O)Nc1ccccc1SC 2877698 MSNFEUXQJBPOFU-UHFFFAOYSA-N 436.602 5.567 0 50 IKAA COc1cccc(NC(=O)Nc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)c1 3465446 GBSSBKMBTUZDMU-UHFFFAOYSA-N 426.432 5.802 0 50 IKAA C[C@@H]1CCN(C(=O)c2cc3nc(-c4ccccc4)cc(C(F)(F)F)n3n2)[C@H]2CCCC[C@@H]21 8444540 PXTKIPXFRAYYAB-MDYRTPRTSA-N 442.485 5.456 0 50 IKAA COc1ccc(-c2cn3c(n2)sc2cc(C(=O)Nc4cccc(SC)c4)ccc23)cc1 8588694 NEPRPPXVOMQHNT-UHFFFAOYSA-N 445.569 6.199 0 50 IKAA COCc1ccc(C(=O)N2CCC[C@H](C(=O)c3ccc(Oc4ccccc4)cc3)C2)s1 11753965 YQGWKOYHQJDPRD-IBGZPJMESA-N 435.545 5.422 0 50 IKAA CC[C@@H](O)C1CCN(Cc2cn(Cc3ccccc3)nc2-c2cc3ccccc3o2)CC1 12437572 WFMXTPCOYXNHNJ-XMMPIXPASA-N 429.564 5.328 0 50 IKAA Cc1nn(-c2ccccc2)c2nc(C3CC3)cc(C(=O)Nc3c(Cl)cccc3Cl)c12 13961143 JTHVMHNBQQBFBW-UHFFFAOYSA-N 437.330 6.165 0 50 IKAA Cc1ncc(Cc2ccccc2)c([C@H]2CCCN(C(=O)c3ccc(OC(C)C)cc3)C2)n1 14989017 BUJYIPJEDGQXEU-QHCPKHFHSA-N 429.564 5.183 0 50 IKAA Cc1ccccc1CCN1CCC(CN(C(=O)c2scnc2C)C2CCCC2)CC1 15072536 RKCDEZWTWXOAEX-UHFFFAOYSA-N 425.642 5.099 0 50 IKAA O=C(Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1)C(c1ccccc1)c1ccccc1 16448335 ZFLGHGNPWDCGPY-UHFFFAOYSA-N 439.902 6.314 0 50 IKAA O=C(Nc1ccc2oc(-c3cc(Cl)ccc3Cl)nc2c1)c1ccc2c(c1)OCCO2 22215999 IRXXTZIKBPYGMZ-UHFFFAOYSA-N 441.270 5.825 0 50 IKAA COC(=O)c1ccc([C@@H]2Oc3c(OC)cccc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 25581509 SPGXZPLSFHAKBE-URXFXBBRSA-N 448.906 5.378 0 50 IKAA CC(C)N(CC[C@](CCN1CCCCC1)(C(N)=O)c1ccc(C(C)(C)C)cc1)C(C)C 40620286 GRSBBDILJFPDMS-MHZLTWQESA-N 429.693 5.092 0 50 IKAA O=C(O)C[C@H](CSc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 90684956 ZXVKPJJQNJPHQT-QGZVFWFLSA-N 433.529 5.161 0 50 IKAA in-vitro c1ccc([Si](CCC2CCCCC2)(CCC2CCCCC2)CCC2CCCCC2)cc1 169818779 LSYOLVSDLNXJQR-UHFFFAOYSA-N 438.816 9.254 0 50 IKAA COc1ccc2nc(Cl)c([C@@H]3CC(c4cccc(C)c4)=NN3C(=O)c3ccco3)cc2c1 170620039 OLKIHNPYTACJEU-QFIPXVFZSA-N 445.906 5.790 0 50 IKAA O=S1(=O)[C@H](c2ccccc2)[C@@H](N2CCCC2)[C@@]12CC1c3ccccc3C2c2ccccc21 216558685 HKJGZFOWOOIWTJ-ZKNIHVCOSA-N 441.596 5.040 0 50 IKAA CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 257350013 UBLNLUPLUKPSPP-ZYMJEMKZSA-N 428.745 8.105 0 50 IKAA CC(C)c1ncc(OCc2ccccc2)c(C(=O)NCc2ccc(C(F)(F)F)cc2)n1 1875329561 CSLHGIGQOKSGLR-UHFFFAOYSA-N 429.442 5.128 0 50 IKAA O=C(CC(C1CCC1)C1CCC1)N1CCCC[C@H](CN=c2[nH]c3cccc(F)c3s2)C1 1875338317 TWVNXJGMWHNPRT-QGZVFWFLSA-N 443.632 5.504 0 50 IKAA CCc1cc2c(N[C@H]3CCCN(c4c(C)cc(Br)cc4C)C3)ncnc2s1 1875341234 LYNCIBXELWLKCG-INIZCTEOSA-N 445.430 5.714 0 50 IKAA COc1ccc(-c2csc(NC(=S)NC(=O)c3ccc4ccccc4c3)n2)cc1OC 1158393 AXJYLSQUZFQZJK-UHFFFAOYSA-N 449.557 5.107 0 50 IKAA COc1ccc([C@]23Oc4ccccc4[C@@H](c4ccc(C)cc4)[C@H]2C3(Cl)Cl)cc1OC 1795858 LVZMIAHNYYARKX-SMIHKQSGSA-N 441.354 6.236 0 50 IKAA CC(C)(C)c1cc(Cl)c(O)c(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)c1 2847872 AXHPOFDOEOMBKT-UHFFFAOYSA-N 431.772 5.777 0 50 IKAA O=C(COc1cc(Cl)c(Cl)cc1Cl)Nc1cccc(-c2nc3ccccc3o2)c1 2975924 XAEVHDMCURVBMT-UHFFFAOYSA-N 447.705 6.473 0 50 IKAA O=C(c1ccccc1)c1c(-c2ccccc2)oc(-c2ccccc2)c1C(=O)c1ccccc1 3107482 BNBLXCCVBIAOEC-UHFFFAOYSA-N 428.487 7.076 0 50 IKAA Cc1ccc(S(=O)(=O)N[C@H]2c3cccc4cccc(c34)[C@H]2Sc2ccccn2)cc1 6244536 HUFOBPILAZTOQT-BJKOFHAPSA-N 432.570 5.410 0 50 IKAA Cc1cc(NC(=O)c2cc(-c3cccc(Cl)c3)on2)nn1Cc1ccc(Cl)cc1 8592777 NFNXQMFBYJUEKM-UHFFFAOYSA-N 427.291 5.454 0 50 IKAA C[C@H](CNC(=O)c1ccc(-c2ccccc2)cc1)Oc1cccc(CN2CCSCC2)c1 12100320 HGIANZMUWDPQAF-OAQYLSRUSA-N 446.616 5.100 0 50 IKAA c1ccc(-c2ccc(-c3n[nH]cc3CN[C@@H](CCn3cncn3)c3ccccc3)cc2)cc1 12301976 JVLJOKUZPVHCRS-SANMLTNESA-N 434.547 5.256 0 50 IKAA CCCn1ncc(CN2CCC[C@@H](CCC(=O)Nc3ccc(C(F)(F)F)cc3)C2)c1C 12708208 IZBOKJBNUSMJDY-SFHVURJKSA-N 436.522 5.251 0 50 IKAA Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4ccc(C)c(C)c4)cc3)sc2c1 22229403 BRVPOCINNOJAJV-UHFFFAOYSA-N 431.586 6.015 0 50 IKAA CC1(C)CCc2onc(COC(=O)C3(c4ccc(Cl)cc4Cl)CCCCC3)c2C1 1875342749 FXGDMQGWGVDSRZ-UHFFFAOYSA-N 436.379 6.442 0 50 IKAA COc1ccc2[nH]c(SCC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2c1 672731 FQLIQARDHRSWMO-UHFFFAOYSA-N 449.376 5.340 0 50 IKAA COc1cc(Br)c(-c2cc3cc(Br)ccc3oc2=O)cc1OC 838886 OXEROXWRJWGYNP-UHFFFAOYSA-N 440.087 5.002 0 50 IKAA COc1c(C)cccc1C(=O)NC(=S)Nc1ccc(-c2nc3cc(C)cc(C)c3o2)cc1 2835391 VYEUXRZRGNOQBF-UHFFFAOYSA-N 445.544 5.555 0 50 IKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2cccnc2)cc1 9462930 ZEXFRMAJXWTNFE-RBBKRZOGSA-N 436.309 5.095 0 50 IKAA CCOC(=O)c1[nH]c2c(c1CCC1CCCCC1)C(=O)C[C@@H](c1ccc(C(C)(C)C)cc1)C2 9559835 RTIUTDLCBMGWSF-NRFANRHFSA-N 449.635 6.915 0 50 IKAA O=C1CC[C@@H]2CN(Cc3cccc(Cl)c3)CC[C@@H]2N1Cc1ccc(C(F)(F)F)cc1 11788944 KDGXQRSCUAUXED-NQIIRXRSSA-N 436.905 5.372 0 50 IKAA CN(Cc1ccccc1)C(=O)c1nc2ccccn2c1CN1CCC[C@H]1c1ccc(F)cc1 15072306 SDHFESDREQRGMW-QHCPKHFHSA-N 442.538 5.083 0 50 IKAA O=C1N/C(=C/c2cn(Cc3ccccc3F)c3ccccc23)C(=O)N1Cc1ccccc1F 16266031 PQJDXCSVPGXQKL-YDZHTSKRSA-N 443.453 5.061 0 50 IKAA O=C(Nc1ccccc1C(F)(F)F)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 20385942 SYVZUKRZSBIRIE-UHFFFAOYSA-N 432.273 5.362 0 50 IKAA Cc1oc(-c2cccc(C(F)(F)F)c2)nc1CN1CCC[C@@H](c2nc3ccccc3o2)C1 20994730 CHOCYMZHFYUCBO-QGZVFWFLSA-N 441.453 6.190 0 50 IKAA COc1ccccc1[C@H]1CC(c2ccc(Cl)cc2)=NN1c1cccc(C(F)(F)F)c1 22147384 CKMCCUKYXSTPRU-OAQYLSRUSA-N 430.857 6.723 0 50 IKAA CCOc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc5c(c4)OCO5)=NN32)cc1OC 25583057 XTMUTWCHFWTFPY-FQRUVTKNSA-N 444.487 5.065 0 50 IKAA COc1ccccc1-c1csc([C@H]2CCCN(C(=O)Cc3cccc(Cl)c3)C2)n1 225565549 HLPLTTNSFDMSSW-KRWDZBQOSA-N 426.969 5.421 0 50 IKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC([Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C 253609426 QBQCPPXCRUULID-NNIPOPRYSA-N 442.848 9.521 0 50 IKAA C[C@@H](CCc1ccc(O)cc1)N[C@H](C)C12C[C@H]3C[C@@H](CC(c4ccc(Cl)cc4)(C3)C1)C2 821820829 UZLRNWOPZLQSDK-MBPKCRBNSA-N 438.055 6.883 0 50 IKAA CN1CCc2c(sc(NC(=O)c3ccc(Cl)c(Cl)c3)c2C(=O)OC(C)(C)C)C1 1775964773 BSQOKEBKHDFSRR-UHFFFAOYSA-N 441.380 5.250 0 50 IKAA O=C(Nc1ccc(Oc2ccccc2)cc1)C1CCN(C(=O)c2cccc(Cl)c2)CC1 1160984 QQLOMFZRIGLQFP-UHFFFAOYSA-N 434.923 5.623 0 50 IKAA Cc1c(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cccc1-c1nc2ncccc2o1 1212377 XTIACLZHTIFXDE-UHFFFAOYSA-N 429.863 6.364 0 50 IKAA COc1ccc(NC(=O)CSc2ncnc3sc(-c4ccccc4)cc23)cc1Cl 1783385 YLCACEJCBLGLLW-UHFFFAOYSA-N 441.965 5.751 0 50 IKAA CCc1ccccc1NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1 2390680 BKWPIWPSOKOFTB-UHFFFAOYSA-N 449.967 5.276 0 50 IKAA FC(F)(F)c1cccc(-[n+]2cc(-c3ccc(Br)cc3)n3c2CCCCC3)c1 2546662 RRJCMKGBQBCGGC-UHFFFAOYSA-N 436.295 5.940 0 50 IKAA CC(C)c1ccc(-c2cc(C(F)(F)F)n3nc(-c4nnc(-c5ccccc5)o4)cc3n2)cc1 2785639 CHCDHCGQYXBANY-UHFFFAOYSA-N 449.436 6.256 0 50 IKAA CCn1c(SCC(=O)Nc2ccc3c(c2)oc2ccccc23)nnc1-c1ccc(N)cc1 2826293 OTISSJDFSDDEBK-UHFFFAOYSA-N 443.532 5.177 0 50 IKAA Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccc(F)cc1)N(Cc1ccccc1Cl)C3=O 2862327 IOBFOKLJVSEVBA-QFIPXVFZSA-N 433.866 5.639 0 50 IKAA CSc1ccccc1C(=O)NC[C@H]1Cc2cc(F)cc(-c3ccc(C(C)=O)s3)c2O1 14987428 OKAOBFXZLBPEPM-MRXNPFEDSA-N 441.549 5.212 0 50 IKAA O=C(Nc1ccc(Br)cc1F)c1ccc(CN2CCc3ccccc3C2)cc1 20026856 ZWZYJYVTCBVAFV-UHFFFAOYSA-N 439.328 5.399 0 50 IKAA FC(F)(F)c1ccc(-c2noc(CN3CCC(c4nc5ccccc5[nH]4)CC3)n2)cc1 23251681 RZXXASCXJJZBRX-UHFFFAOYSA-N 427.430 5.011 0 50 IKAA O=C1[C@H]2[C@@H](c3ccccc3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 101889334 IBKYNEFOMSOAHD-PWRODBHTSA-N 439.298 5.045 0 50 IKAA O=C(NCc1ccccc1F)[C@@H]1c2ccccc2C(=O)N(Cc2ccccc2)C12CCCC2 169772748 XSCLDNUZDNIDIK-VWLOTQADSA-N 442.534 5.195 0 50 IKAA CCCC[Sn](CCCC)(CCCC)c1c(C)sc2ccccc12 195906472 UDOMRIFZERXHTD-UHFFFAOYSA-N 437.281 7.266 0 50 IKAA CC(=O)OC1=CC2=CC[C@@H]3[C@H]4CC[C@@H]([C@@H](C)CCCC(C)C)[C@]4(C)CC[C@H]3[C@@]2(C)CC1 256547745 DGCXQKBLGRZRTK-RXXWQOHGSA-N 426.685 8.085 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC(=O)[C@@H]3[C@H]2CC[C@@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]32)C1 257348522 GPYWHLREAIMALG-DODMFDLTSA-N 444.700 7.218 0 50 IKAA CC1(C)c2ssc(=S)c2-c2cc3c(cc2N1C(=O)c1ccccc1F)OCCO3 334160694 JYUMOVZDLUKGQP-UHFFFAOYSA-N 445.562 6.012 0 50 IKAA CC(C)Cc1cc(N[C@@H](C)[C@H]2CCCCN2C(=O)CC(C2CCC2)C2CCC2)ncn1 1875338251 QTFWTWKMUJFFOO-YADARESESA-N 426.649 5.463 0 50 IKAA C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)N[C@H](c1cccc(F)c1)C1CCCC1 1875351939 NZOTZVDAOUKGAQ-DCFHFQCYSA-N 430.567 6.654 0 50 IKAA C[C@@H](NS(=O)(=O)Cc1ccsc1C(=O)O)c1ccc(-c2ccc(Cl)cc2)s1 2325875890 FBTIEVLCOXXFAX-LLVKDONJSA-N 441.983 5.009 0 50 IKAA COC(OC)c1cc(O)c(OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c(O)c1C=O 2332926178 FWVPUBBPPMBTFS-NWLVNBMCSA-N 432.557 6.000 0 50 IKAA Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCC[C@@H](O)c3cc(Cl)ccc32)c(C)c1 538658 GYHCTFXIZSNGJT-XMMPIXPASA-N 448.950 5.683 0 50 IKAA biogenic,fda Cc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3C)nnc2-c2ccncc2)cc1 897277 YUDWFIKDTVXDAK-UHFFFAOYSA-N 449.967 5.330 0 50 IKAA Fc1ccccc1CSc1nnc(-c2ccncc2)n1-c1ccc(Br)cc1 949964 CCXZEZHHDGPMSF-UHFFFAOYSA-N 441.329 5.523 0 50 IKAA O=C(Cc1ccccc1)Nc1ccc(C(=O)c2ccccc2)cc1NC(=O)Cc1ccccc1 1108765 XPBNDJHHMGFJPF-UHFFFAOYSA-N 448.522 5.280 0 50 IKAA O=C(Nc1ccc(Br)c2cccnc12)c1ccc(COc2ccccc2)cc1 1141214 WSVAFCXSYSQVSU-UHFFFAOYSA-N 433.305 5.829 0 50 IKAA O=C(COc1ccccc1N1C(=O)c2cc(Cl)c(Cl)cc2C1=O)c1ccc(F)cc1 1154213 OEBZVAOXRCFYCM-UHFFFAOYSA-N 444.245 5.195 0 50 IKAA CCCCSc1nnc2c(n1)O[C@@H](c1ccccc1Br)Nc1ccccc1-2 2062224 XZQPBBJDNKRQJT-SFHVURJKSA-N 443.370 5.696 0 50 IKAA Cc1ccc(NC(=O)Nc2nnc(CSCc3ccc(Cl)cc3Cl)s2)cc1 2199104 LIFBYOWYZHMNJH-UHFFFAOYSA-N 439.393 6.231 0 50 IKAA CCCCOC(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1 3086225 DAXGTFWGRQACNB-UHFFFAOYSA-N 425.337 5.077 0 50 IKAA O=C(c1ccccc1-c1ncc[nH]1)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccccc1F 11753993 VULYHADMXLXPDI-RUZDIDTESA-N 436.490 5.485 0 50 IKAA Cc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(SCc3ccccc3F)o2)cc1 13138357 PQEUHUIGOLFCDM-UHFFFAOYSA-N 439.533 5.914 0 50 IKAA FC(F)(F)c1cccc(-c2c[nH]nc2C2CCN(Cc3cccc4c3OCO4)CC2)c1 20206785 FJOOREOGJGQRAA-UHFFFAOYSA-N 429.442 5.204 0 50 IKAA COc1cccc(-c2cc(C(F)(F)F)c3c(C)nn(-c4ccc(C(=O)O)cc4)c3n2)c1 20604410 ZRXPMJJOFHJYJV-UHFFFAOYSA-N 427.382 5.122 0 50 IKAA O=C(N[C@@H](C(=O)O)c1ccc(Cl)c(F)c1)OCC1c2ccccc2-c2ccccc21 226771435 UBPGEBHZBLJGCD-OAQYLSRUSA-N 425.843 5.144 0 50 IKAA c1ccc(-c2ccc(C3=NN4[C@@H](C3)c3ccccc3O[C@H]4c3ccc4c(c3)OCO4)cc2)cc1 230190297 MIPVESRQRJKQNG-SVEHJYQDSA-N 446.506 6.325 0 50 IKAA Fc1ccc(C2=NN3[C@H](C4CCCCC4)Oc4ccc(Br)cc4[C@H]3C2)cc1 247554494 WYFMNELGVJKICS-IRLDBZIGSA-N 429.333 6.038 0 50 IKAA CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)[C@@H](CC[C@]43C)C(C)(C)C[C@H](O)[C@@H]5O)[C@@H]12 257348500 GFNVLGVJQHLNHL-ZDHIJBLESA-N 444.744 7.076 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]2CC[C@@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]32)C1 257349611 PHLIUSDPFOUISN-QSFVQIOQSA-N 430.717 8.039 0 50 IKAA C[C@H](OC(=O)C12CCC(CO)(CC1)C2)c1nc2cc(Cl)ccc2n1Cc1ccccc1 1875343816 VQBQWTHAFOZCBC-HHDZUXODSA-N 438.955 5.285 0 50 IKAA COc1ccc(NC2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1Cl 939239 ZVDTWFFKHCOSEV-UHFFFAOYSA-N 432.090 5.091 0 50 IKAA CCc1cccc(CC)c1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1 1127534 QDKBJKVPZVYJHG-UHFFFAOYSA-N 436.577 5.197 0 50 IKAA CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1-c1ccc(C(C)(C)C)cc1 2865553 AGICJSPXSSLCTI-UHFFFAOYSA-N 446.979 5.786 0 50 IKAA O=C(N[C@H](Nc1cccc(C(F)(F)F)c1)C(=O)c1ccccc1)c1ccc(Cl)cc1 2947805 UBHMVGIOAKPOJL-FQEVSTJZSA-N 432.829 5.410 0 50 IKAA O=C(Nc1ccc(Cc2ccc(NC(=O)c3ccccc3F)cc2)cc1)c1ccccc1F 2981335 BEHKYWHTJNHIFC-UHFFFAOYSA-N 442.465 6.060 0 50 IKAA CC(C)Oc1cccc(C(=O)[C@H]2CCCN(Cc3ccc(Oc4ncccn4)cc3)C2)c1 12373486 BHAXNSOHSUVDED-QFIPXVFZSA-N 431.536 5.151 0 50 IKAA O=C(OCCN(CC12CC3CC(CC(C3)C1)C2)C(=O)c1cccs1)c1cccs1 12374948 MSWHZOYUMQATLA-UHFFFAOYSA-N 429.607 5.325 0 50 IKAA Cc1ccccc1-c1c(-c2ccc(OCc3ccccc3)c(C)c2O)n[nH]c1C(F)(F)F 12577103 SIKHKEPKQGLTLW-UHFFFAOYSA-N 438.449 6.664 0 50 IKAA c1coc(CN2CCOc3c(cc(-c4csc5ccccc45)cc3O[C@H]3CCOC3)C2)c1 14881514 YQCKDPTZBHSYKW-NRFANRHFSA-N 447.556 5.724 0 50 IKAA Cc1[nH]c2ccc(C(=O)N(Cc3cccc(OCCN4CCCCC4)c3)C3CC3)cc2c1C 14883025 DXVAJHBGTBQPHF-UHFFFAOYSA-N 445.607 5.454 0 50 IKAA Cc1nn(Cc2ccccc2F)c(C)c1NS(=O)(=O)c1c(C)c(C)c(C)c(C)c1C 17096619 OVBLRTODAXPBET-UHFFFAOYSA-N 429.561 5.030 0 50 IKAA O=C1c2cc3c(cc2[C@@H]2C[C@H](OCc4ccccc4)C=C[C@H]2N1Cc1ccccc1)OCO3 252494179 NNEHPIVKHTYVNA-NMVJMZGASA-N 439.511 5.069 0 50 IKAA Fc1ccc([C@@H]2Cn3nc(-c4nc(-c5cccc(C(F)(F)F)c5)no4)cc3CO2)cc1 263616560 JKWMLVCHBVTSGI-SFHVURJKSA-N 430.361 5.030 0 50 IKAA COC(=O)c1c(C)[nH]c(-c2ccccc2)c1[C@H]1C(=O)N2c3c(cc(C)cc31)C(C)=CC2(C)C 1848442399 CYSOMIKYIRPIOJ-QFIPXVFZSA-N 440.543 5.759 0 50 IKAA COc1ccc(-c2ccc(-c3nc4sc5c(c4c(=O)[nH]3)CC[C@@H](C)C5)o2)cc1Cl 666285 SSHNNPUQNJASDE-LLVKDONJSA-N 426.925 5.698 0 50 IKAA Cc1ccc(-n2c(SCC(=O)N[C@@H](C)c3ccccc3)nnc2-c2ccccc2)cc1 1117534 SFWPKBBXCASXAV-IBGZPJMESA-N 428.561 5.212 0 50 IKAA CCOc1ccc(C(=O)Nc2cc(NC(=O)CC)ccc2Cl)cc1Br 1127623 MSROQDQOEICYFL-UHFFFAOYSA-N 425.710 5.102 0 50 IKAA CC(C)C[C@@H](C(=O)Nc1cccc(Cl)c1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 1178198 KDEBJDGMKCQISA-KRWDZBQOSA-N 439.726 5.296 0 50 IKAA Cc1cc(-c2ccc(NC(=O)Cc3ccccc3)c(C)c2)ccc1NC(=O)Cc1ccccc1 2133066 BKPHWTSXMSNVRS-UHFFFAOYSA-N 448.566 6.333 0 50 IKAA COc1ccc(CNC(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)cc1 2767651 ZUPPMSFOMPJIMA-UHFFFAOYSA-N 447.332 5.603 0 50 IKAA C/C=C(\C)CN1C[C@H](Sc2ccccn2)C[C@H]1C(=O)Nc1ccc2sc(C)nc2c1 12242944 OUYMSHBEPARQRG-GTWHDPJTSA-N 438.622 5.140 0 50 IKAA O=C(Nc1cccc(-c2cc3ccccc3[nH]2)c1)C1CCN(C(=O)[C@H]2CC=CCC2)CC1 12313898 QHBBOMJXUHDJBU-FQEVSTJZSA-N 427.548 5.368 0 50 IKAA O=C(/C=C/c1ccc(F)c(F)c1)N1CCC[C@H](c2ncncc2-c2ccccc2Cl)C1 14975832 QNBLCVLXUAUWCQ-VMSUTVGLSA-N 439.893 5.495 0 50 IKAA COc1ccc2cc(Br)ccc2c1CC(=O)Nc1nc2c(s1)CCCC2 16361540 AAEIGEVJYWKACJ-UHFFFAOYSA-N 431.355 5.127 0 50 IKAA O=C(NCCCCc1ccccc1)c1cc(-c2ccc3c(c2)OCCO3)nc2ccccc12 17102311 PHTFQELKTQSVLD-UHFFFAOYSA-N 438.527 5.426 0 50 IKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(C)C)CC[C@]4(C)[C@@H]3CC[C@]12C 43759916 CZSGREWSSMQULY-MCLKTUQTSA-N 428.745 8.821 0 50 IKAA C[C@]1(O)c2ccccc2[C@]2(O)[C@@H]1[C@H](c1ccccc1)[C@@H](c1ccccc1)[C@@]2(O)c1ccccc1 247999569 FDVCVRVOUODMNO-BZTSACMPSA-N 448.562 5.181 0 50 IKAA CO[C@H]1C=C2CC[C@H]3[C@@H](CC[C@]4(C)[C@@H]3CC[C@@]4(O)CSc3nccn3C)[C@@]2(C)CC1 253499640 BNOQCYMVNKKTQV-HXMBAQKSSA-N 430.658 5.221 0 50 IKAA O=C(Nc1ccc(-n2cncn2)cc1)Nc1cccnc1Oc1ccc(Cl)cc1Cl 1875272735 FXMRSVVJAORZPD-UHFFFAOYSA-N 441.278 5.405 0 50 IKAA O=C(/N=c1/sccn1Cc1cccc2ccccc12)c1cnc(-c2ccncc2)s1 2325776713 OXZLQQHAHPGTQX-WNAAXNPUSA-N 428.542 5.011 0 50 IKAA CC1=C(C(=O)OCC2CCCCC2)[C@H](c2cccc(OCc3ccccc3)c2)NC(=O)N1 848063 OTACMHOUNMFWRD-DEOSSOPVSA-N 434.536 5.017 0 50 IKAA NC(=O)c1ccccc1NC(=O)c1ccc(C(=O)N(C2CCCCC2)C2CCCCC2)cc1 974369 NQKKWRVNFZUBQH-UHFFFAOYSA-N 447.579 5.145 0 50 IKAA O=C(c1ccco1)N(Cc1ccccc1)Cc1cn(-c2ccccc2)nc1-c1cccs1 1110844 HMQDKGFNFOURSR-UHFFFAOYSA-N 439.540 6.036 0 50 IKAA COc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C)c(C)cc4o3)cc2)c1 1173241 VUCFYXBUUXBLMU-UHFFFAOYSA-N 431.517 5.247 0 50 IKAA CCCOC(=O)c1c(NC(=O)c2c(-c3ccccc3)noc2C)sc2c1CC[C@@H](C)C2 2092805 MGDQMUYZZUHNRX-CQSZACIVSA-N 438.549 5.655 0 50 IKAA Cc1cc(=O)oc2cc(NC(=S)NCCC(c3ccccc3)c3ccccc3)ccc12 2853219 GBACLKJROZFNGX-UHFFFAOYSA-N 428.557 5.610 0 50 IKAA COc1cc(Br)cc2cc(C(=O)Nc3cc(Cl)ccc3Cl)c(=O)oc12 2853277 FITCDGAVEVVGHC-UHFFFAOYSA-N 443.080 5.123 0 50 IKAA CCCCCc1ccc(OCCCC(=O)Nc2ccc(Cl)c(N)c2)c(CCCCC)c1 4577589 LLSPRHMXUPNUFX-UHFFFAOYSA-N 445.047 7.185 0 50 IKAA Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3C2CCCCC2)cc1 8426621 YATKPBYGTXMBDD-JTHBVZDNSA-N 425.370 6.207 0 50 IKAA CCC(CC)C(=O)Nc1ccc(-c2ccc(NC(=O)C(CC)CC)c(OC)c2)cc1OC 8455680 OHVIUQWVDTVDDU-UHFFFAOYSA-N 440.584 6.120 0 50 IKAA Cc1ncsc1CCCNC1CCN(c2cccc(NC(=O)CC3CCCC3)c2)CC1 12453611 CUZBPHZRSAVHKA-UHFFFAOYSA-N 440.657 5.162 0 50 IKAA COc1ccc(Cl)cc1NC(=O)CC[C@@H]1CCCN(C(=O)CCc2ccc(C)cc2)C1 12586643 HMCVJIWAYYXURD-FQEVSTJZSA-N 442.987 5.247 0 50 IKAA O=C(NCc1ccc(Cl)cc1)c1cnn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc12 12849666 DMJOSYXIDXIDHK-UHFFFAOYSA-N 448.807 5.138 0 50 IKAA COc1ccc(NC(=O)N(C)C[C@H]2CCCN(CCc3ccc(Cl)cc3)C2)c(C)c1 14969338 JCYDMXODECTNIT-HXUWFJFHSA-N 429.992 5.075 0 50 IKAA CC(C)N1CCC2(CC1)Oc1ccc(Cl)cc1[C@H]1CC(c3ccc(Cl)cc3)=NN12 25762620 KXAAKWTUJRULDI-OAQYLSRUSA-N 430.379 5.737 0 50 IKAA CCOc1cc(C(=O)O)cc(I)c1OCc1cccc2ccccc12 226325271 ANXBSVFNKDZGFA-UHFFFAOYSA-N 448.256 5.120 0 50 IKAA Cc1cc(=O)oc2cc(OCC(=O)Nc3ccc(Cl)cc3C(=O)c3ccccc3)ccc12 950222 SIASSTKCYQNXNO-UHFFFAOYSA-N 447.874 5.003 0 50 IKAA CCc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3Cl)c2)cc1 1068737 OYZCVPNFMAAMRB-UHFFFAOYSA-N 437.952 5.282 0 50 IKAA CCOc1ccc2nc(SCC(=O)NCc3cccc(C(F)(F)F)c3)sc2c1 1143158 ZHCXHWQMKNLXAM-UHFFFAOYSA-N 426.485 5.122 0 50 IKAA O=C(NCCc1ccccc1)/C(=C/c1ccc(Cl)cc1Cl)NC(=O)c1ccccc1 1636891 PKMMAATXOOEUIU-JCMHNJIXSA-N 439.342 5.123 0 50 IKAA Cc1ccc(C(=O)[C@@H](C)OC(=O)c2c(C)c(-c3ccc(C)cc3)nc3ccc(C)cc23)cc1 2079330 XRVAMWZZZRLWHF-OAQYLSRUSA-N 437.539 6.564 0 50 IKAA COc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)CCC(F)(F)F)c(C)c1C 11662032 ZKZGDTURRKYVPC-QHCPKHFHSA-N 430.470 5.610 0 50 IKAA O=C(Nc1ccc(O)c(-c2nc3ccccc3o2)c1)C1(c2ccc(Cl)cc2)CCCC1 13124696 LMCDMYHLDXTNNC-UHFFFAOYSA-N 432.907 6.304 0 50 IKAA COc1ccc(C(C)=O)cc1CSc1nnc(-c2ccccc2O)n1-c1ccccc1 13125719 KXLBYNUMPQWLCA-UHFFFAOYSA-N 431.517 5.143 0 50 IKAA CC[C@H](C(=O)NCc1ccc(CNC(=O)[C@H](CC)c2ccccc2)cc1)c1ccccc1 13968954 UTTPTXKXMBIPQN-WMPKNSHKSA-N 428.576 5.307 0 50 IKAA Cc1occc1C(=O)N(C)[C@H](Cc1ccccc1)C1CCN(C(=O)CC2=CCCCC2)CC1 14953421 CYSPDYOYUNRCQC-AREMUKBSSA-N 448.607 5.400 0 50 IKAA Cc1ccccc1C[C@@H](C1CCN(C(=O)/C=C/c2ccccc2)CC1)N(C)C(=O)C1CCC1 14985893 MSWCJFKVFKAHIY-VHRAYMLOSA-N 444.619 5.117 0 50 IKAA COc1ccc(C(c2cn(C)c3ccccc23)c2cn(C)c3ccccc23)c(OC)c1OC 15016670 YHUIHDBVDMRDGX-UHFFFAOYSA-N 440.543 5.876 0 50 IKAA COc1cc(-c2ccc(C)s2)cc2c1OCCN(Cc1ccc3cccc(OC)c3n1)C2 15068248 FVRJNOGWNNOQJA-UHFFFAOYSA-N 446.572 5.684 0 50 IKAA CC1(C)CC(=O)[C@H]2[C@@H](c3ccc(Br)cc3)c3c(ccc4ncccc34)N[C@@H]2C1 15319077 UNOUMYXBWDDTAL-NWSQWKLXSA-N 435.365 5.929 0 50 IKAA CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(Cc3ccc(C(C)(C)C)cc3)CC2)cc1 17096142 UCBQYMRLWNINSH-HXUWFJFHSA-N 428.642 5.004 0 50 IKAA COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)N(Cc1ccc3c(c1)OCO3)CC2 22023284 VULRBXURXOLGHN-RUZDIDTESA-N 437.923 5.234 0 50 IKAA CC(=O)O[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@H]2C1)[C@@H]1CC[C@H]([C@H](C)CCCC(C)C)[C@]1(C)CC3 25552148 MNPFRDKDRKYDAA-QXBBPKNUSA-N 442.684 7.283 0 50 IKAA CC1CCN(CC(=O)N2N=C3/C(=C\c4ccccc4)CCC[C@@H]3[C@@H]2c2ccccc2)CC1 229371177 BGWAFHYACKIQPE-XECPOGQRSA-N 427.592 5.542 0 50 IKAA COc1ccc(C2=NN3[C@H](c4ccc(F)cc4)Oc4c(Cl)cc(Cl)cc4[C@H]3C2)cc1 248183455 FYVSKJMOXGOXNM-GGAORHGYSA-N 443.305 6.383 0 50 IKAA Cc1cc(O)nc(-c2cccc(NC(=O)CCOc3ccccc3-c3ccccc3)c2)n1 2325712559 YXNFKBISRBZONI-UHFFFAOYSA-N 425.488 5.232 0 50 IKAA Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)cc1C 659685 KLGQWCJDDGEXOI-UHFFFAOYSA-N 436.577 5.654 0 50 IKAA O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)Nc1ccccc1 828941 YYBBJYATZHOEOG-UHFFFAOYSA-N 447.585 5.057 0 50 IKAA Cc1ccc(-n2c(SCC(=O)c3ccccc3)nc3sc4c(c3c2=O)CCC4)cc1 854246 QUOLUPCNFQVBQQ-UHFFFAOYSA-N 432.570 5.219 0 50 IKAA CCOc1cc(NC(=O)c2cc3ccccc3o2)c(OCC)cc1NC(=O)c1ccccc1 950497 KKWQCWDBBVFPRC-UHFFFAOYSA-N 444.487 5.735 0 50 IKAA CCc1ccc(-n2c(SCC(=O)c3ccc(Cl)cc3)nnc2-c2ccncc2)cc1 1145212 BHKKUUIBLZJPTB-UHFFFAOYSA-N 434.952 5.520 0 50 IKAA COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1 1170196 YEMKQSQRKSHFIQ-UHFFFAOYSA-N 433.558 5.407 0 50 IKAA O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)Nc1ccc(N2CCOCC2)cc1 1205022 DNJDMPKCVCZOBN-JXMROGBWSA-N 443.330 5.742 0 50 IKAA Cc1c(NC(=O)c2ccc(Cl)cc2Cl)cccc1-c1nc2cc(Cl)ccc2o1 2288108 YUFSHOAUTVXKCP-UHFFFAOYSA-N 431.706 7.016 0 50 IKAA Oc1c(Br)cc(Cl)cc1Sc1cc(Cl)cc(Br)c1O 2353122 GAKNPUYHWSZTIO-UHFFFAOYSA-N 444.959 6.081 0 50 IKAA in-vitro CC(C)N(C(=O)CSc1nnc(Cc2ccccc2)n1-c1ccccc1)c1ccccc1 2597931 JGFDGLNDNJCVAG-UHFFFAOYSA-N 442.588 5.392 0 50 IKAA CC(C)(C)C1CCC(OC(=O)c2ccc(COc3ccc(Cl)cc3Cl)o2)CC1 2750317 BLBLGJKORKRRSD-UHFFFAOYSA-N 425.352 6.927 0 50 IKAA Cc1c(Br)c(C(=O)Nc2ccccc2Sc2ccc(Cl)cc2)nn1C 2761971 YGHOMOALKSHMKF-UHFFFAOYSA-N 436.762 5.548 0 50 IKAA CCN(CC)CCCNC(=O)c1cc(-c2cccc(OCC(C)C)c2)nc2ccccc12 2789355 AGPIXCAJSBVJSD-UHFFFAOYSA-N 433.596 5.398 0 50 IKAA COc1ccccc1CC(=O)Nc1ccc(-c2noc(-c3cc(Cl)ccc3OC)n2)cc1 2849057 AXTJLSGTSGMGJR-UHFFFAOYSA-N 449.894 5.255 0 50 IKAA CCCSc1nnc2c(n1)O[C@@H](/C=C/c1ccco1)Nc1ccc(Br)cc1-2 2977293 DAARFNWXKXOVTH-BVBGJJFLSA-N 445.342 5.240 0 50 IKAA COc1ccccc1NC(=O)c1c(NC(=O)C(C)(C)C)sc2c1CC[C@H](C(C)(C)C)C2 9994999 ADUKXRHDHNQXJK-HNNXBMFYSA-N 442.625 6.145 0 50 IKAA O=C(Nc1cccc(-c2cc3ccccc3oc2=O)c1)C(c1ccccc1)c1ccccc1 10128817 VWOHCYCEPJLTKE-UHFFFAOYSA-N 431.491 6.231 0 50 IKAA CN(Cc1ccccc1)C[C@@H](O)COc1ccc(CNCc2cccc3ccccc23)cc1 11879853 BXRIFQNGYZVUDX-HHHXNRCGSA-N 440.587 5.001 0 50 IKAA CCn1nc(C)c(CNc2nc(C)c(-c3ccn(C4Cc5ccccc5C4)n3)s2)c1C 12125793 FVEWLVDVVAGCTJ-UHFFFAOYSA-N 432.597 5.100 0 50 IKAA O=C(C1CC1)N1CCOc2c(cc(-c3cccc(Cl)c3)cc2OCc2ccsc2)C1 12163838 MKDJVCULDZMAHK-UHFFFAOYSA-N 439.964 5.779 0 50 IKAA O=C(Nc1ccccc1Cl)Nc1ccnn1C1CCN(Cc2cc3ccccc3[nH]2)CC1 12708338 KMMFNDFQHZUSKP-UHFFFAOYSA-N 448.958 5.499 0 50 IKAA CCC[C@H](NC(=O)Nc1cc(C(F)(F)F)ccc1Cl)C12CC3CC(CC(C3)C1)C2 13320470 RBOAXCPFYYTZFQ-BAMAOYLXSA-N 428.926 6.865 0 50 IKAA CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCc1ccc(O)c(OC)c1 13475552 QVLMCRFQGHWOPM-ZKWNWVNESA-N 439.640 7.163 0 50 IKAA in-vitro Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1ccc(C(C)(C)C)cc1)N(CCCN(C)C)C3=O 16346286 DXWNQOMLMPJXFW-XMMPIXPASA-N 446.591 5.204 0 50 IKAA O=c1[nH]c(=S)n(C[C@H]2CCCO2)c2nc(-c3ccc(Cl)s3)cc(C(F)(F)F)c12 20603742 FSMMPQIJTSNEFI-MRVPVSSYSA-N 447.891 5.034 0 50 IKAA Cc1nn(C(F)F)c(C)c1CC(=O)Nc1nc(-c2cc(Cl)ccc2Cl)cs1 115945407 KLOHOEMKGMGEQP-UHFFFAOYSA-N 431.295 5.507 0 50 IKAA O=C(C[C@H](Nc1ccc(I)cc1)c1ccccc1)c1ccccc1 196697950 OXDMREMFBGMEBA-FQEVSTJZSA-N 427.285 5.717 0 50 IKAA CC(=O)O[C@@H]1CC[C@]2(C)C(=CC=C3C2=CC[C@]2(C)[C@@H]3CC[C@@H]2[C@H](C)/C=C\[C@@H](C)C(C)C)C1 254692670 USXNJOVHHSKEBV-ZPNBANBVSA-N 436.680 7.822 0 50 IKAA COc1ccc([C@@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4C(C)C)cc1OC 409414367 UNEHDYNVBCOTEX-QHCPKHFHSA-N 445.519 5.089 0 50 IKAA CCCc1nc(C(=O)N(C)Cc2ccccc2C(F)(F)F)nn1-c1ccccc1Cl 494032618 LBUWTBHXDSNORK-UHFFFAOYSA-N 436.865 5.164 0 50 IKAA Cc1cc(=O)c(O)c(-c2nc(-c3cccn3-c3ccc(Cl)cn3)[nH]c2-c2ccccc2)o1 1776111816 RLKGKBJWSUQCRC-UHFFFAOYSA-N 444.878 5.217 0 50 IKAA CC(C)CNC(=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 1857525700 ZLYQIMSFKCNNRR-HKMHGFIRSA-N 447.704 5.166 0 50 IKAA Nc1ccc(-c2cc(-c3ccc(N)cc3)c(-c3ccc(N)cc3)cc2-c2ccc(N)cc2)cc1 1857792227 ZBKGCNONJIFUCB-UHFFFAOYSA-N 442.566 6.683 0 50 IKAA Cc1cnccc1-c1ccc(C(=O)N[C@H](CC2CCCCC2)C(=O)OC(C)(C)C)s1 2325853385 OCELYDOMKHLCJL-LJQANCHMSA-N 428.598 5.529 0 50 IKAA NC(=O)c1c(NC(=O)c2cc(-c3cccs3)nc3ccccc23)sc2c1CCCCC2 1113795 UCJUSZKAIASVFG-UHFFFAOYSA-N 447.585 5.645 0 50 IKAA O=C(Nc1nnc(SCC(=O)N(c2ccccc2)c2ccccc2)s1)c1ccccc1 2854106 QKDFVLNCDVBKKI-UHFFFAOYSA-N 446.557 5.247 0 50 IKAA CCCCC(=O)Nc1cccc(NC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)c1 2886251 GHYQSCFQVWYSRX-UHFFFAOYSA-N 431.319 6.634 0 50 IKAA CC(C)Oc1ccc([C@H](CC(=O)O)NC(=O)[C@H](Sc2ccccc2)c2ccccc2)cc1 3623808 DZVSTVQGSQPIJS-UKILVPOCSA-N 449.572 5.639 0 50 IKAA COc1cc([C@H]2c3cc(C)c(C)cc3Nc3c2c(=O)oc2ccccc32)cc(OC)c1OC 8846840 MAJSNNSKEWKTCC-QHCPKHFHSA-N 443.499 5.673 0 50 IKAA CCCCSc1nnc2c(n1)O[C@@H](c1c[nH]nc1-c1ccccc1)Nc1ccccc1-2 9557278 UJJSJJBYNKZDDP-NRFANRHFSA-N 430.537 5.324 0 50 IKAA Cc1cc(Cl)ccc1NC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1 13880271 VRBYBUQRSFEZIU-UHFFFAOYSA-N 436.024 5.752 0 50 IKAA C[C@H]1CCc2sc3ncnc(N4CCN(Cc5cccc6ccccc56)CC4)c3c2C1 19682057 SGRGRILEIUCSQH-SFHVURJKSA-N 428.605 5.292 0 50 IKAA CCOc1ccc(C2=NN(c3cc(Cl)ccc3Cl)[C@H](c3ccccc3F)C2)cc1 22341252 MRIWXMJKDKHGKE-QFIPXVFZSA-N 429.322 6.887 0 50 IKAA 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)C(C)(C)C 239347164 MFXRPKFYWKDYMI-CSRCFECVSA-N 444.637 7.499 0 50 IKAA COc1cccc(C2=NN3[C@H](c4ccc(Cl)cc4)Oc4ccc(Cl)cc4[C@H]3C2)c1 248259280 UXQGZXXFEUNYLH-GGAORHGYSA-N 425.315 6.244 0 50 IKAA COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]1CC[C@]13C=C(C(C)C)[C@@H](C[C@H]21)[C@H]1C(=O)CCC(=O)[C@H]13 252693386 DCGMIQMNIOQACA-WHAQZFFISA-N 426.597 5.149 0 50 IKAA biogenic O=C(O)c1cnc2c(ccn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1Cl 725326514 MJWHYOPTUKAYDR-UHFFFAOYSA-N 438.914 6.228 0 50 IKAA Clc1cccnc1N1CCN(c2nc(-c3cccc(Cl)c3Cl)cs2)CC1 1875343627 OYYCQSNQSNIHJC-UHFFFAOYSA-N 425.772 5.492 0 50 IKAA Cn1nc(-c2ccccc2)cc1CNC(=O)Nc1ccc(OCc2ccccc2)c(F)c1 1875358599 BQZFUCQQYZGFBC-UHFFFAOYSA-N 430.483 5.127 0 50 IKAA COC(=O)c1c(-c2ccco2)csc1NC(=O)CSc1cc(C)c2ccccc2n1 944638 WRJVOWARKGQBCW-UHFFFAOYSA-N 438.530 5.382 0 50 IKAA O=C(Nc1nc2ccc(Br)cc2s1)C1c2ccccc2Oc2ccccc21 1116050 SCLDFIQFHRZAOR-UHFFFAOYSA-N 437.318 5.935 0 50 IKAA COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(N2CCCC2)c(Cl)c1 1161377 BXZRFSOHPGFUPV-UHFFFAOYSA-N 439.968 5.229 0 50 IKAA COc1cc(NC(=O)COc2cccc(C)c2C)ccc1-c1cc2ccccc2oc1=O 1182369 AGIDOWYWMQQJNV-UHFFFAOYSA-N 429.472 5.103 0 50 IKAA O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)c1cc(Cl)sc1Cl 2180559 QFXYBPYSQPPMIF-UHFFFAOYSA-N 447.368 5.729 0 50 IKAA COc1ccc2nc(SCCOC(=O)Nc3ccc(Cl)c(Cl)c3)nc(C)c2c1 2321010 MLPRXLJZRUJSJH-UHFFFAOYSA-N 438.336 5.594 0 50 IKAA CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1-c1ccc(Cl)c(Cl)c1 2842006 SMLFIESLICLEGQ-UHFFFAOYSA-N 435.380 5.619 0 50 IKAA Cc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3cc(C)ccc3C)n2)cc1 2887479 WMHNIISMFKAOBQ-UHFFFAOYSA-N 431.483 5.818 0 50 IKAA O=C(C[C@H](c1cccc(Br)c1)[C@@H]1CCCCCCC1=O)c1ccc(Cl)cc1 4531628 OEYRDILRYYMBQV-LEWJYISDSA-N 447.800 6.999 0 50 IKAA COc1ccc([C@@H](C)NC(=O)c2cc(-c3ccncc3)nc3ccc(Cl)cc23)cc1OC 6427808 JTDXCWLTENYJNI-OAHLLOKOSA-N 447.922 5.458 0 50 IKAA CCOc1ccc(Nc2c(S(=O)(=O)c3ccc(C)cc3)cnc3ccc(OC)cc23)cc1 8605046 ACLJHFKYBFQIBP-UHFFFAOYSA-N 448.544 5.527 0 50 IKAA CC[C@@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1OC)C12CC3CC(CC(C3)C1)C2 8856131 RYMXZBIYXVRKNB-ANCGMVAHSA-N 432.413 5.275 0 50 IKAA O=c1cc(-c2ccccc2)c2cc(Cl)c(OCc3ccc(Cl)cc3Cl)cc2o1 11692369 WJKVROJWOORRJO-UHFFFAOYSA-N 431.702 6.999 0 50 IKAA Cc1ccc(OCc2nc3ccccc3n2C2CCN(C(=O)Cc3cccs3)CC2)cc1 11787077 RDMXIBFSUMRAFJ-UHFFFAOYSA-N 445.588 5.391 0 50 IKAA Cc1cc2c(c(-c3ccc4nc(C)ccc4c3)c1)O[C@H](CNC(=O)[C@@H]1CCOC(C)(C)C1)C2 11913296 UIELHFRKHGVJDI-GGAORHGYSA-N 444.575 5.144 0 50 IKAA COc1cccc(OC)c1CNc1nc(C)c(-c2ccn(Cc3cccc(F)c3)n2)s1 12213433 ODNXSTAAGPVCHM-UHFFFAOYSA-N 438.528 5.132 0 50 IKAA CCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nnc1-c1ccc(Cl)cc1Cl 16023541 DSLHWSAFYRKAMW-UHFFFAOYSA-N 449.363 5.205 0 50 IKAA O=C(Nc1cccc(Cl)c1)c1cc(S(=O)(=O)Nc2cccc(Cl)c2)cs1 16320135 QLSVKEJNFVYGNN-UHFFFAOYSA-N 427.334 5.108 0 50 IKAA CC1=C(C)C[C@@H](C(=O)Nc2nc(-c3ccc(Cl)cc3Cl)c(C)s2)[C@H](C(=O)O)C1 17103194 QFHYKUBNONTNAA-HUUCEWRRSA-N 439.364 5.811 0 50 IKAA CC(=O)N1CCC2(CC1)c1cc(Br)ccc1-c1ccc(Br)cc12 218637963 KFQFRSRRRVCZKJ-UHFFFAOYSA-N 435.159 5.120 0 50 IKAA CC[C@H](C(=O)NCc1cccc(CNC(=O)[C@@H](CC)c2ccccc2)c1)c1ccccc1 656252 BUNQATLBDRXHJI-UIOOFZCWSA-N 428.576 5.307 0 50 IKAA O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(NC(=O)c2ccco2)c(Cl)c1 844060 DISLAEUFRAHZLI-UHFFFAOYSA-N 439.682 5.510 0 50 IKAA Cc1ccc(-c2cc3ccccn3c2C(=O)CSc2nnc(-c3ccccc3)o2)cc1 1109622 QDDUXOCJUCFSEI-UHFFFAOYSA-N 425.513 5.940 0 50 IKAA Cc1cc(NC(=O)COc2c(C)cc(Cl)cc2Cl)ccc1NC(=O)c1ccco1 1182387 HDGONPKMNAEIIH-UHFFFAOYSA-N 433.291 5.473 0 50 IKAA O=C(Nc1cnn(Cc2c(Cl)cccc2Cl)c1)/C(=C/c1ccccc1)c1ccccc1 2091232 QXZUOQZRHFSFLN-KGENOOAVSA-N 448.353 6.418 0 50 IKAA Cc1ccc(OCCSCc2nnc(NC(=O)Nc3ccc(C)c(C)c3)s2)cc1 2824438 PSFJREGYGFRLTH-UHFFFAOYSA-N 428.583 5.420 0 50 IKAA Cc1ccc2c3c1C(=O)C(=O)N3C(C)(C)c1sn(-c3ccc(Cl)cc3)c(=S)c1-2 2838130 IKXVEIHPTGDDBF-UHFFFAOYSA-N 426.950 5.675 0 50 IKAA O=C(COc1ccc(-c2ccccc2)cc1)Nc1ccccc1C(=O)NC1CCCCC1 2866768 VWEGGEPKXGOVNW-UHFFFAOYSA-N 428.532 5.434 0 50 IKAA CCSc1nnc2c(n1)O[C@H](c1ccc(-c3ccccc3Cl)o1)Nc1ccccc1-2 2911610 QJZVSKOCPCTQRX-HXUWFJFHSA-N 436.924 6.067 0 50 IKAA COc1ccc(C(=O)[C@H]2Oc3ccccc3[C@H]3CC(c4ccc5ccccc5c4)=NN23)cc1 15227324 CIHZVFFCLJEGFN-LEAFIULHSA-N 434.495 5.601 0 50 IKAA CCn1c(CCCOc2ccc(Cl)cc2C)nnc1SCc1ccc(Cl)cc1 17100046 VTSYRSJPZOJQKO-UHFFFAOYSA-N 436.408 6.217 0 50 IKAA COc1ccccc1-n1cc(CN2CCC[C@H](c3ncncc3-c3ccc(C)cc3)C2)cn1 19720583 RYWVEDVHBUWALN-QHCPKHFHSA-N 439.563 5.026 0 50 IKAA COc1ccc(OC)c(-c2cc(C(F)(F)F)c3c(C)nn(-c4ccccc4F)c3n2)c1 20604850 OXRPXMYKMVMXRZ-UHFFFAOYSA-N 431.389 5.571 0 50 IKAA CC[C@H](C)c1ccc(S(=O)(=O)N(Cc2ccn(CC)n2)c2ccc(C(C)C)cc2)cc1 20608153 VJDURHNUWLXVJB-FQEVSTJZSA-N 439.625 5.935 0 50 IKAA COc1ccc(Br)cc1[C@@H]1Oc2ccccc2[C@H]2CC(c3ccc(C)cc3)=NN12 25582717 YCTWYGIHODUDOI-QPPBQGQZSA-N 449.348 6.008 0 50 IKAA Fc1ccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2cccc(Cl)c2)cc1 25783742 YKVKICAZLCIFEB-GOTSBHOMSA-N 430.870 5.283 0 50 IKAA C[C@H]1CCC[C@@H](C)N1C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Cl)cc1)N2 169683128 OXRDWATYMRNBEQ-URLYELCFSA-N 440.897 5.600 0 50 IKAA O=C(Cc1ccccc1)Nc1ccc2c(c1)Cc1cc(NC(=O)Cc3ccccc3)ccc1-2 692752 ZCWPPHRVVPJKPX-UHFFFAOYSA-N 432.523 5.620 0 50 IKAA Cc1c(NC(=O)c2ccccc2)cc(C(C)C)c(O)c1S(=O)(=O)c1ccc(Cl)cc1 719271 YZBKVGFAKFOIOI-UHFFFAOYSA-N 443.952 5.563 0 50 IKAA aggregator O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)Nc1ccc(Cl)cc1 860539 POZXTCKYNNQOET-UHFFFAOYSA-N 432.936 5.590 0 50 IKAA CCCn1c(NCc2ccccc2NS(=O)(=O)c2ccc(C)cc2)nc2ccccc21 892345 CBFITEZYNMDVPK-UHFFFAOYSA-N 434.565 5.168 0 50 IKAA Cc1cccc(C(=O)Nc2ccc(NC(=O)c3ccc(OCc4ccccc4)cc3)cc2)c1 1140282 DDBOLQSOLSPTNQ-UHFFFAOYSA-N 436.511 6.079 0 50 IKAA CC12c3ccccc3C(C)(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]12 1154967 RKZBOHIBGCUVEA-FPMFRTRJSA-N 448.349 5.738 0 50 IKAA COc1cc(OC)cc(C(=O)N2c3cc(C)ccc3-c3c(ssc3=S)C2(C)C)c1 1182889 YTKPQMUFMIPGEL-UHFFFAOYSA-N 443.615 6.427 0 50 IKAA CCCCOc1ccc(-c2nnc(NC(=O)Nc3ccc(Cl)cc3Cl)s2)cc1 2590821 KALDBRYWZUSMDG-UHFFFAOYSA-N 437.352 6.335 0 50 IKAA O=C1CN(C(=O)c2ccc(Cl)cc2Cl)[C@H](c2ccc(F)cc2)c2cc(F)ccc2N1 2724772 GMUSNVKSUKMPJD-OAQYLSRUSA-N 447.268 5.456 0 50 IKAA C[C@@H]1CCc2c(sc3ncn4nc(-c5ccc(COc6ccc(F)cc6)o5)nc4c23)C1 2790804 IBFFNFXBOPLQBF-CYBMUJFWSA-N 434.496 5.442 0 50 IKAA CCc1nn(-c2ccccc2)c2nc(-c3ccc(OC)cc3)c3cc(OC)c(OC)cc3c12 2878761 ZYTYDKHALPAXNK-UHFFFAOYSA-N 439.515 5.829 0 50 IKAA CC(C)c1ccccc1NC(=S)NC(=O)c1cccc2c(Br)cccc12 2883306 FZLQBQDKEQSMAD-UHFFFAOYSA-N 427.367 5.853 0 50 IKAA O=C(COC(=O)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1)c1ccccc1 3004942 IGYNRXDIYVQEEO-UHFFFAOYSA-N 428.271 5.285 0 50 IKAA CCCC[C@H](C(=O)Nc1ccccc1Cl)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 9202289 XQGRIDCFNNLIAB-QGZVFWFLSA-N 439.726 5.440 0 50 IKAA COc1cccc(CNCC[C@H]2CCC(=O)N2[C@H](Cc2ccccc2)c2ccccc2)c1 11963339 BQWYVFWSQAYIOP-XNMGPUDCSA-N 428.576 5.150 0 50 IKAA O=C(Nc1ccccn1)c1cnn2c(C(F)(F)F)cc(-c3cccc4ccccc34)nc12 13959331 KSNOYPOWOIEGBP-UHFFFAOYSA-N 433.393 5.216 0 50 IKAA c1ccc(-c2n[nH]cc2CN(Cc2cccnc2)CC2CCN(C3CCCC3)CC2)cc1 15074735 ZBFDMCGWUBDXJH-UHFFFAOYSA-N 429.612 5.129 0 50 IKAA Cc1sc2nc(SCc3c(F)cccc3Cl)n(Cc3ccccn3)c(=O)c2c1C 19644128 NVLSNGHDDIWJLF-UHFFFAOYSA-N 445.972 5.603 0 50 IKAA c1ccc(-c2csc(N3N=C(c4cccs4)C[C@H]3c3ccc4c(c3)OCO4)n2)cc1 35325387 JYFCBRJJVXLESQ-IBGZPJMESA-N 431.542 5.956 0 50 IKAA CCCO[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 253609130 BBQNHGBERIULCP-MCLKTUQTSA-N 428.745 8.823 0 50 IKAA CC[C@@H](C)C(=O)Nc1ccccc1NC(=O)c1ccccc1N(C)C(=O)c1cccs1 952982464 LVZZBDAWNFASTG-MRXNPFEDSA-N 435.549 5.262 0 50 IKAA Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCC3=CCCCC3)ccc2Cl)c1 1059006 VQNQBUQKXRCEAW-UHFFFAOYSA-N 432.973 5.070 0 50 IKAA COc1ccc2nc(NC(=O)c3c(-c4c(Cl)cccc4Cl)noc3C)sc2c1 1181274 WGMHTGWITHMUPY-UHFFFAOYSA-N 434.304 5.827 0 50 IKAA COc1ccc(-c2cc(C(=O)Nc3cccc(Cl)c3C)c3ccccc3n2)c(OC)c1 1200158 JLIFWHWFLIZYDF-UHFFFAOYSA-N 432.907 6.133 0 50 IKAA Clc1ccc(-n2c(SCc3ccc(Cl)cc3Cl)nnc2-c2ccncc2)cc1 1822036 FHMCBAAFQVYMQL-UHFFFAOYSA-N 447.778 6.582 0 50 IKAA O=C(CCSCCC(=O)Nc1cccc2ccccc12)Nc1cccc2ccccc12 2757125 YCULQWIJUOXIBQ-UHFFFAOYSA-N 428.557 6.084 0 50 IKAA Clc1ccccc1[C@H]1Nc2ccccc2-c2nnc(SCc3ccccc3)nc2O1 3462033 SEBWSZSWGYKXQU-NRFANRHFSA-N 432.936 5.987 0 50 IKAA O=C(C[C@@H](c1ccc(Cl)cc1)[C@H]1CCCCCCC1=O)c1ccc(Br)cc1 4531606 RYZOGDRCUKCLBX-RTWAWAEBSA-N 447.800 6.999 0 50 IKAA Clc1ccc([C@H]2Nc3ccccc3C(c3ccccc3)(c3ccccc3)O2)c(Cl)c1 8809641 BMBXGDGGCZYGDY-VWLOTQADSA-N 432.350 7.426 0 50 IKAA Cc1ccc(C2=NN(c3nc(-c4ccc(F)cc4)cs3)[C@@H](c3ccc(Cl)cc3)C2)cc1 9761187 KRLXZDPDHYZJAH-XMMPIXPASA-N 447.966 7.267 0 50 IKAA Cc1nc(CC(=O)N(CC2CCN(CCc3ccccc3C)CC2)C2CCCC2)cs1 12594508 WDDVDLBXAJACDL-UHFFFAOYSA-N 439.669 5.028 0 50 IKAA COC(=O)c1c(NC(C)=O)c2cc(N[C@H](C)CCC=C(C)C)cnc2n1CCC(C)C 14533605 YTNBBLVFOYINTJ-QGZVFWFLSA-N 428.577 5.374 0 50 IKAA COc1cccc(-n2c(SC)nnc2C2CCN(C/C(C)=C/c3ccccc3)CC2)c1 14982649 PFIKIBXTRJFUDP-KNTRCKAVSA-N 434.609 5.281 0 50 IKAA O=c1[nH]c(=S)n(C2CC2)c2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)c12 20608017 VPIVPHNITUITKP-UHFFFAOYSA-N 442.260 5.237 0 50 IKAA CC[C@@H]1CCCCN1C[C@H](C(C)=O)[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O 25586042 NMNHSZRPCOBOLX-KIFXHHALSA-N 433.548 5.100 0 50 IKAA O=C(CCCCCCCn1cc(-c2cccnc2)nn1)Nc1ccccc1-c1ccccc1 45260367 SJOLTIOPWDLDEB-UHFFFAOYSA-N 439.563 5.986 0 50 IKAA in-vitro CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)[C@@H]1[C@@H]([Si](C)(C)C)C1(c1ccccc1)c1ccccc1 257358518 UYFKPUBFKFZHOF-PLYVDKPMSA-N 448.723 7.315 0 50 IKAA CCCCC(=O)Nc1ccc(CN=c2[nH]c3ccccc3n2-c2cccc(OC)c2)cc1 1875317703 IVPFOUPQWSFSBI-UHFFFAOYSA-N 428.536 5.197 0 50 IKAA Fc1cccc(COc2ccc3c(c2)CCN(CC[C@@H]2CCC[C@@H](C(F)(F)F)C2)C3)c1 1875352425 GUXMJVXRWRJXCV-PGRDOPGGSA-N 435.505 6.522 0 50 IKAA Cn1c(SCC(=O)c2ccccc2)nnc1-c1sc2cc(Cl)ccc2c1Cl 1114788 PUYCLGFTMFMPLA-UHFFFAOYSA-N 434.373 5.979 0 50 IKAA CCc1ccc(NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 1115998 IRRJPQBMXYHMFC-UHFFFAOYSA-N 442.968 5.045 0 50 IKAA CCc1ccccc1NC(=O)c1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1 1155023 DMAWMSNKWCBGAN-UHFFFAOYSA-N 442.968 5.121 0 50 IKAA O=C(Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1)c1ccc(Br)cc1 1207440 UHZQGUAELGNVOF-UHFFFAOYSA-N 427.685 6.163 0 50 IKAA CSc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1 2047743 VAARYSWULJUGST-UHFFFAOYSA-N 443.359 5.768 0 50 IKAA in-vivo CCCOc1ccc(-c2cc(C(=O)N[C@H](C)c3ccncc3)c3cc(C)ccc3n2)cc1 2867826 RGXONLUYQYZSFE-LJQANCHMSA-N 425.532 5.885 0 50 IKAA CCOC(=O)c1c(NC(=O)C(c2ccccc2)c2ccccc2)sc2c1CC(C)(C)OC2 2945076 XYEGGKAQDSMCIQ-UHFFFAOYSA-N 449.572 5.547 0 50 IKAA FC(F)(F)c1ccc2nnc(-c3cc(Br)ccc3OCc3ccccc3)n2c1 2967686 OVXVBLOTTAHJMP-UHFFFAOYSA-N 448.242 5.757 0 50 IKAA Cc1cc(C)c2oc(-c3ccc(C)c(NC(=S)NC(=O)c4cccc(Cl)c4)c3)nc2c1 2978923 GAMPESSFQHYZEV-UHFFFAOYSA-N 449.963 6.200 0 50 IKAA CCOC(=O)c1c(NC(=S)Nc2ccc(C(C)C)cc2)sc2c1CCCCCC2 5948039 WZJPGPVAULOXGO-UHFFFAOYSA-N 430.639 6.516 0 50 IKAA O=C(CSc1ccccn1)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccccc1Cl 11874694 RCKJLHNXKGEFFP-XMMPIXPASA-N 433.964 5.483 0 50 IKAA Cc1ccc2cc(CN(CCc3ccc(F)cc3)C(=O)c3ccco3)c(N(C)C)nc2c1 12449875 FWSZCPUIJDACNI-UHFFFAOYSA-N 431.511 5.226 0 50 IKAA Cc1ccccc1CCN1CCC(CN(C(=O)[C@H]2CCOC(C)(C)C2)C2CCCC2)CC1 12758875 MLNBGNUUDUHRKX-VWLOTQADSA-N 440.672 5.226 0 50 IKAA COc1ccc(C(=O)N2CCC[C@H](C(=O)c3ccc(-c4ccccc4)c(F)c3)C2)cc1OC 12836712 RTVSMBHAJQVXDN-NRFANRHFSA-N 447.506 5.245 0 50 IKAA Cc1[nH]c2ccccc2c1CN1CCC(Oc2ccccc2C(=O)N2CCCCC2)CC1 14952473 IYCSIAGWEVFMHF-UHFFFAOYSA-N 431.580 5.146 0 50 IKAA CN1c2ccccc2C([C@H](OP(=O)(O)O)Sc2ccc(Cl)cc2)c2ccccc21 1775953861 FLQOOSBWECIXLK-OAQYLSRUSA-N 447.880 5.781 0 50 IKAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CC[C@@H](CC(C)C)C3)c12 1875318872 XTLPPHYCOXIQGS-HNNXBMFYSA-N 431.458 5.725 0 50 IKAA Cc1nc(SCC(=O)c2cc(C)n(Cc3ccco3)c2C)c2c3c(sc2n1)CCC3 632134 ZOHJRSPGAVLCOY-UHFFFAOYSA-N 437.590 5.523 0 50 IKAA CCc1ccccc1N(CC(=O)Nc1ccccc1Cl)S(=O)(=O)c1ccc(C)cc1 647785 FASYLXLVESZMSR-UHFFFAOYSA-N 442.968 5.045 0 50 IKAA CCOc1ccc(NC(=O)[C@@H](C)Sc2ncnc3sc(-c4ccccc4)cc23)cc1 1789828 LDDHFKHHSOMSPZ-OAHLLOKOSA-N 435.574 5.876 0 50 IKAA O=C(Oc1ccccc1)c1cc(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2c1O 2163980 NHDAZUXSEJSRFH-UHFFFAOYSA-N 438.888 5.251 0 50 IKAA CC(C)(C)c1ccc(NC(=O)Nc2nnc(-c3ccccc3Br)s2)cc1 2824411 HZMJQBWSIHEFAI-UHFFFAOYSA-N 431.359 5.909 0 50 IKAA CCOc1ccc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)cc1 2874153 GOVLRXODZMGFFG-HSZRJFAPSA-N 442.544 5.733 0 50 IKAA CCc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc(OC)cc4)c3)nc2c1 2979820 SMKYXQKNHJFWTD-UHFFFAOYSA-N 431.517 5.193 0 50 IKAA CC(C)N(C(=O)c1ccc(Cl)cc1Cl)c1ccc(-n2nc3ccccc3n2)cc1 12401556 RMBYGTZXMVRFJP-UHFFFAOYSA-N 425.319 5.783 0 50 IKAA O=C(CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1)NC[C@H]1CC12CCCCC2 12593732 AGESGRBEHJLEGE-GOSISDBHSA-N 427.976 5.212 0 50 IKAA O=C(Nc1ccccc1C(F)(F)F)N1CCC(CO)(Cc2ccccc2Cl)CC1 12718959 BSHWFNXPBPPZEO-UHFFFAOYSA-N 426.866 5.208 0 50 IKAA CCOC(=O)c1c(NC(=O)c2cccs2)sc(C(=O)N[C@H](C)c2ccccc2)c1C 16447463 BJGWUKFQMCHQPD-CQSZACIVSA-N 442.562 5.038 0 50 IKAA Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3ccn(Cc4ccccc4Cl)n3)cc12 20616100 RUCNBHPIRLZJNG-UHFFFAOYSA-N 447.951 5.546 0 50 IKAA Cc1ccccc1-c1nn(-c2ccc(F)cc2F)cc1CN(C)CCc1c(C)n[nH]c1C 20780228 NVULBQUATBINSR-UHFFFAOYSA-N 435.522 5.140 0 50 IKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccc(C)cc2)cc1OC 33721989 KTJAFMQHTUOKDH-OFVILXPXSA-N 434.923 5.908 0 50 IKAA c1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)c3ccccc3c2-c2ccccc2)cc1 45329196 UCTTYTFENYGAPP-UHFFFAOYSA-N 432.566 9.508 0 50 IKAA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=C[C@H](O)[C@]4(O)C[C@H](O)CC[C@@]4(C)[C@H]3CC[C@@]21C 257348019 ARXHRTZAVQOQEU-XERHXWNHSA-N 430.673 5.496 0 50 IKAA CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@@]4(C)[C@H]([C@H](C)/C=C/CC(C)C)CC[C@H]4C3=CC[C@@]2(O)C1 257349156 LXONHUHTKUAOAE-ZXJGUJEBSA-N 440.668 6.771 0 50 IKAA COC(=O)c1cc(-c2ccc(Br)cc2)nc(-c2ccc(Br)cc2)c1 328579115 SBQVWYWJKVVOBP-UHFFFAOYSA-N 447.126 5.727 0 50 IKAA Cc1ccc([C@@H]2CN(C(=O)OCC3c4ccccc4-c4ccccc43)C[C@H]2C(=O)O)cc1 399739595 WTOMJMNUCOLQOZ-BJKOFHAPSA-N 427.500 5.044 0 50 IKAA c1ccc(-c2csc3nc(-c4ccsc4)nc(NC[C@]4(C5CC5)CCNC4)c23)cc1 1875339536 NWAYQQDQKIWUJC-DEOSSOPVSA-N 432.618 5.888 0 50 IKAA O=C(Nc1ccc(Oc2ccc(Cl)cc2)nc1)N1Cc2cnn(-c3ccccc3)c2C1 1875358846 LQWVYDCBLNWVOV-UHFFFAOYSA-N 431.883 5.261 0 50 IKAA NC(=O)[C@H](OC(=O)c1cn(-c2ccccc2)nc1-c1cccc2ccccc12)c1ccccc1 2325862024 GNWBXYUGUMFYJD-AREMUKBSSA-N 447.494 5.076 0 50 IKAA CCOC(=O)c1[nH]c(C)c(CN(C(=O)c2ccccc2Cl)c2ccc(F)cc2)c1C 720568 LEJQLKLPWGAHCB-UHFFFAOYSA-N 428.891 5.448 0 50 IKAA O=C(Nc1sc2c(c1C(=O)Nc1ccc(Br)cc1)CCCC2)c1ccco1 1081053 ZYLMNOORVXQLGE-UHFFFAOYSA-N 445.338 5.487 0 50 IKAA COc1ccc(C(=O)CSc2nnc(CCc3ccccc3)n2-c2ccccc2)cc1 1124488 JGZINBVBVMZUGD-UHFFFAOYSA-N 429.545 5.036 0 50 IKAA Cc1cc2oc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)c(C)c2cc1C 1128998 RNICRDQCPVNITQ-UHFFFAOYSA-N 440.565 5.175 0 50 IKAA CCCCCC(=O)N[C@H](NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl 1787021 CYQIQGPIICOWHJ-CYBMUJFWSA-N 431.216 5.019 0 50 IKAA NCCCSc1nc2c(c(=O)n1Cc1ccccc1)C1(CCCCC1)Cc1ccccc1-2 2273711 WNDUDSGSOUGKBD-UHFFFAOYSA-N 445.632 5.158 0 50 IKAA CC[C@H](SC1=NCCS1)C(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1 2751190 TWRAQIIPPMXMRM-KRWDZBQOSA-N 427.620 5.825 0 50 IKAA COc1cccc(C(=O)Nc2ccc(C(=O)O[C@@H](C)C(=O)c3cccc(Cl)c3)cc2)c1 2812871 YQQCQSLAHKJUOO-HNNXBMFYSA-N 437.879 5.029 0 50 IKAA Clc1ccccc1CSc1nnc2c(n1)O[C@H](c1ccsc1)Nc1ccccc1-2 2825198 SHJBXFNINVGDTK-LJQANCHMSA-N 438.965 6.049 0 50 IKAA Cc1cc(C)c(OCC(=O)Nc2ccc(CN3CCCCC3)cc2)c(Br)c1 2841193 CCOJPQJQJILWDW-UHFFFAOYSA-N 431.374 5.069 0 50 IKAA CCOc1ccc(NC(=O)[C@@H](NC(=O)c2ccccc2)C23CC4CC(CC(C4)C2)C3)cc1 4428158 VEMJGRFWVFUERV-WMHJFFNYSA-N 432.564 5.039 0 50 IKAA CC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2ccccc2Cl)n2c(nc3ccccc32)N1 4768024 RNNLUXYGFGJPBC-DEOSSOPVSA-N 442.950 6.234 0 50 IKAA CCOC(=O)C1=C(c2ccccc2)Nc2nc3ccccc3n2[C@@H]1c1ccc(Cl)cc1 9189982 RUZGBMMOVATFQN-HSZRJFAPSA-N 429.907 5.679 0 50 IKAA C[C@@H](c1ccccc1)n1c(SCC(=O)c2ccc(F)cc2F)nc2cc(Cl)ccc21 13640762 SPRRJSDFKRJBBN-AWEZNQCLSA-N 442.918 6.552 0 50 IKAA CCn1ncc(Cl)c1CN(C)C(=O)c1ccc(OC)c(COc2cc(C)ccc2C)c1 13960309 ZWYCDKFEVZVRAW-UHFFFAOYSA-N 441.959 5.033 0 50 IKAA O=C(c1ccccn1)N(C1CC1)[C@@H](Cc1ccccc1)C1CCN(Cc2cccs2)CC1 14992468 ALUDCYZPJVIRSK-SANMLTNESA-N 445.632 5.271 0 50 IKAA Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CN(Cc1ccccn1)C[C@@H]1CCCO1 15068135 CWZGSMRVAQIJON-SANMLTNESA-N 439.559 5.893 0 50 IKAA Clc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2cccs2)cc1 19799442 TXTDZCLGSCYGQU-YLJYHZDGSA-N 445.769 6.406 0 50 IKAA O=C(Nc1cccc(Cl)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1 40393428 FAYAUAZLLLJJGH-UHFFFAOYSA-N 430.946 5.100 0 50 IKAA investigational C(=C(/c1ccccc1)c1cccc(/C(=C/c2ccccc2)c2ccccc2)c1)\c1ccccc1 71782900 AZNLZXJCYWEKOV-YGHWPNAVSA-N 434.582 8.864 0 50 IKAA Cc1ccc(C2=NN3[C@H](C4CCCCC4)Oc4ccc(Br)cc4[C@H]3C2)cc1 239433577 YATKPBYGTXMBDD-GGAORHGYSA-N 425.370 6.207 0 50 IKAA O=C(O)[C@@H]1CS[C@H](c2ccc(F)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 958528050 PDYPAFFRUALSOJ-XZOQPEGZSA-N 449.503 5.275 0 50 IKAA COc1ccc(-c2cc(C(=O)NCc3ccc(Oc4ccc(Cl)c(C)c4)cc3)no2)cc1 1857800871 YFMVQFCBICRXSW-UHFFFAOYSA-N 448.906 6.034 0 50 IKAA Cc1ccccc1-c1cc(C(=O)Nc2nc(-c3ccccc3)co2)c2cnn(C(C)C)c2n1 1875296368 SKAFDRKHKHHCKL-UHFFFAOYSA-N 437.503 5.895 0 50 IKAA O=C(OCc1ccc(Cc2ccccc2)cc1)c1ccc(=O)n(-c2cccc(Cl)c2)c1 1875335797 HPHOLDPISRMQHG-UHFFFAOYSA-N 429.903 5.439 0 50 IKAA Cc1cccc(OCC(=O)Nc2ccc3oc(-c4cc(Cl)ccc4Cl)nc3c2)c1 1171435 FBKSZVMCLWYRNL-UHFFFAOYSA-N 427.287 6.128 0 50 IKAA O=C(/C=C/c1ccccc1)N[C@@H](Nc1cccc(C(F)(F)F)c1)C(Cl)(Cl)Cl 2068929 DAWZTTXIFBLGIR-ZNFPLGDCSA-N 437.676 5.643 0 50 IKAA COc1ccccc1OCCOc1ccc(Cl)cc1/C=C1\N=C(c2ccccc2)OC1=O 2180108 ATJSNIMGDIFDRD-SILNSSARSA-N 449.890 5.151 0 50 IKAA COc1ccc(CSc2nnc(SCc3ccc(Br)cc3)s2)cc1 2215720 BJWOXUKDYTXEFV-UHFFFAOYSA-N 439.425 5.894 0 50 IKAA O=C(N[C@]1(C(Cl)(Cl)Cl)Oc2ccc(Cl)cc2O1)Sc1ccccc1 2689712 QXWJPVAHAPYZGN-OAHLLOKOSA-N 425.120 5.637 0 50 IKAA Cc1ccc(N[C@H](c2ccc(OC(F)F)cc2)n2nc(C)c(Br)c2C)cc1 2732101 IQMINJVWQUUZMB-IBGZPJMESA-N 436.300 5.831 0 50 IKAA CCCOC(=O)c1c(-c2cccc3ccccc23)csc1NC(=O)c1ccc(C)cc1 2759753 XEKPYLSQMBQKHN-UHFFFAOYSA-N 429.541 6.696 0 50 IKAA COc1ccc(OC)c(-c2cc(C(=O)N[C@H](C)CCc3ccccc3)c3ccccc3n2)c1 2867725 QUCDWOQUSBVCAZ-LJQANCHMSA-N 440.543 5.670 0 50 IKAA Cc1ccc(CSc2nnc3c(n2)O[C@@H](c2ccc(O)cc2)Nc2ccccc2-3)cc1 2977710 CONTYGMQKDGQLO-QFIPXVFZSA-N 428.517 5.348 0 50 IKAA Fc1ccc(CSc2nnc(-c3ccccc3)n2Cc2ccccc2)c2ccccc12 2989457 OMJCGOMLYOLCQK-UHFFFAOYSA-N 425.532 6.578 0 50 IKAA O=C(Nc1ccc(Cl)cc1C(F)(F)F)c1ccc(-c2ccc(Br)cc2)o1 2998185 FDYYHVZZCJWQON-UHFFFAOYSA-N 444.634 6.634 0 50 IKAA COc1cccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccncc2)c1 8743327 FALZVJTVHZYOMC-RBBKRZOGSA-N 436.309 5.095 0 50 IKAA CSc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2csc(C(C)=O)c2)cc1 11661989 ALHSOBWCEURVFJ-XMMPIXPASA-N 446.597 5.942 0 50 IKAA O=C(CCc1ccccn1)N1CCc2c([nH]c3ccccc23)[C@H]1c1cccc(C(F)(F)F)c1 12305940 OYANOXIKEUQTHX-RUZDIDTESA-N 449.476 5.689 0 50 IKAA Clc1ccccc1[C@@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccccc3)=NN12 13810027 PNKZDRRWOMOFFK-IRLDBZIGSA-N 439.740 6.345 0 50 IKAA N=C1NC(=O)/C(=C/c2cc(Br)ccc2OCc2cccc3ccccc23)S1 15746165 OWFHWVNHWFSGCW-ODLFYWEKSA-N 439.334 5.320 0 50 IKAA CSc1cc(C)ccc1Oc1c(F)c(F)c(/C=C/CN2CCOCC2)c(F)c1F 16488046 QEHZUSYORBSXLS-ONEGZZNKSA-N 427.463 5.411 0 50 IKAA Clc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2cccs2)cc1 19799439 TXTDZCLGSCYGQU-FXAWDEMLSA-N 445.769 6.406 0 50 IKAA O=C(OCCCCCCCCCCN1CCOCC1)C(c1ccccc1)c1ccccc1 96026388 MXXMIANHNIOAMY-UHFFFAOYSA-N 437.624 5.815 0 50 IKAA CCCOc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2ccc(F)cc2)cc1 822982572 JPUZMJCXUZBWAW-UHFFFAOYSA-N 429.495 5.397 0 50 IKAA O=C(NC[C@H]1c2ccccc2CCN1CCOc1cccc2ccccc12)[C@@H]1CC=CCC1 1776003527 VULXHEQLAYMTPM-SQHAQQRYSA-N 440.587 5.291 0 50 IKAA O=C1CCCN1Cc1cc(-c2noc(-c3ccc(SC(F)(F)F)cc3)n2)ccc1F 1875260337 JVDTYYFUIUEWQA-UHFFFAOYSA-N 437.418 5.277 0 50 IKAA O=C(C1CCC2(CCC2)CC1)N1CCC[C@H]1CNc1ncnc2sc3c(c12)CCCC3 1875338104 NPHIHAZLZGHCSR-SFHVURJKSA-N 438.641 5.334 0 50 IKAA O=C(c1cc(-c2ccc(Cl)s2)nc2ccccc12)N1CCN(c2ccccc2)CC1 996187 QFAPZHZSZCNLBS-UHFFFAOYSA-N 433.964 5.579 0 50 IKAA Cc1c(C(=O)NC(=S)Nc2ccc(-c3nc4ncccc4o3)cc2)oc2ccccc12 1177873 MAEQERXYRIRSAP-UHFFFAOYSA-N 428.473 5.071 0 50 IKAA COc1ccc(C(=O)Nc2sc(C)c(-c3ccc(C)c(C)c3)c2C(=O)OC(C)C)cc1 2107704 GQPHCEDMVOLHQY-UHFFFAOYSA-N 437.561 6.166 0 50 IKAA Cc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(Cl)cc3)c3ccccc3n2)cc1C 2383723 VFQKXLJRHVPSFK-UHFFFAOYSA-N 429.903 6.212 0 50 IKAA CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3c(C)cccc3CC)n2C)cc1 2841162 FEXOFZVOWFQJRX-KRWDZBQOSA-N 438.597 5.119 0 50 IKAA COC(=O)c1ccc(Cl)cc1NC(=O)N[C@@H](C)c1c(-n2cccc2)sc(C)c1C 8609959 JLVVGESCSCWCBT-ZDUSSCGKSA-N 431.945 5.478 0 50 IKAA aggregator O=C(Nc1nnc(CCc2ccccc2)s1)[C@H](Sc1ccccc1)c1ccccc1 9971357 PRCGBCCPMNJYAC-JOCHJYFZSA-N 431.586 5.795 0 50 IKAA CCN(CC)C(=O)C1CCN(Cc2nc(-c3cccc(Oc4ccccc4)c3)oc2C)CC1 12571122 QAGLVELASDUSJX-UHFFFAOYSA-N 447.579 5.523 0 50 IKAA COc1cc(C)c(CN2CCOc3c(O)cc(-c4nc5ccccc5s4)cc3C2)cc1C 15008227 YMBGERMXKSZYNL-UHFFFAOYSA-N 446.572 5.689 0 50 IKAA Clc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4cccs4)=NN23)cc1 17265460 VQDJVPLDKUHNOL-XLIONFOSSA-N 445.769 6.406 0 50 IKAA Cc1nn(-c2ccccc2F)c2nc(C34CC5CC(CC(C5)C3)C4)cc(C(F)(F)F)c12 20604845 FJPJGIIJABYEQE-UHFFFAOYSA-N 429.461 6.355 0 50 IKAA Cc1c(-c2ccccc2)nn(-c2ccccc2)c1C(=O)NCc1cccc(C(F)(F)F)c1 22077562 BYJAQSKLCGBIDB-UHFFFAOYSA-N 435.449 5.797 0 50 IKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)cc(Cl)c2OC32CCCC2)cc1OC 25579178 JTBZHJKIEFOEER-GOSISDBHSA-N 433.335 5.824 0 50 IKAA COc1cccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3C2CCCCC2)c1 34848100 XRHXGICKFIGAPT-FYYLOGMGSA-N 441.369 5.908 0 50 IKAA O=Cc1ccc(N(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1 39953736 IDCRGMNEAOWPRP-UHFFFAOYSA-N 431.127 6.494 0 50 IKAA C[C@]12C(=O)N(CCC3=CCCCC3)C(=O)[C@@H]1[C@@H](c1ccccc1)C=C[C@@H]2c1ccccc1 169683659 IRKARXPTWCTTMK-NANFOGFDSA-N 425.572 6.006 0 50 IKAA COc1cccc([C@@H]2CC(c3ccc(N(C)C)cc3)=NN2C(=S)Nc2ccccc2)c1 170615189 DMTHKWNAWZIDPA-DEOSSOPVSA-N 430.577 5.309 0 50 IKAA Cc1oc2ncnc(NC(=O)c3ccc(Oc4ccc(C(F)(F)F)cn4)cc3)c2c1C 170630834 XOQHOVUAMPIBJW-UHFFFAOYSA-N 428.370 5.298 0 50 IKAA FC(F)(F)c1ccc(-c2noc(-c3cc4n(n3)C[C@@H](c3ccc(Cl)cc3)OC4)n2)cc1 263619693 ZZUFYBYOBIFEIS-SFHVURJKSA-N 446.816 5.544 0 50 IKAA Cc1cc(S(=O)(=O)Oc2ccc(Cl)c3cccnc23)c(C)cc1Br 1776003977 HQHBGQCNQCQJCG-UHFFFAOYSA-N 426.719 5.035 0 50 IKAA Cc1cccc(OCC(=O)NC[C@@H](c2ccccc2Cl)c2c[nH]c3ccccc23)c1C 1857799138 OXUWARNXRAJIRD-NRFANRHFSA-N 432.951 5.765 0 50 IKAA O=C(Nc1cccc(C(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)c1)c1cccs1 2325822791 PIWVUDMUJHYEOJ-UHFFFAOYSA-N 440.952 5.337 0 50 IKAA COc1ccc(CN(CC[C@H](c2ccc(OC)cc2)[C@@H]2CCOC(C)(C)C2)C(C)=O)cc1 856813 JZJXLQRTVTVFDE-ZEQKJWHPSA-N 439.596 5.431 0 50 IKAA biogenic C[C@@H](Oc1ccc(Br)cc1)C(=O)Nc1ccc(OCc2ccccc2)cc1 1116043 QHMZMKSQAZVDDY-MRXNPFEDSA-N 426.310 5.434 0 50 IKAA CC1(C)CC(=O)c2cc(C(=O)Nc3cccc(F)c3)c(=O)n(-c3ccc(Cl)cc3)c2C1 1146991 PJADOIDMZBSRHC-UHFFFAOYSA-N 438.886 5.037 0 50 IKAA Cc1cc(C)cc(N(CC(=O)Nc2ccc(C)c(Cl)c2)S(=O)(=O)c2ccccc2)c1 1172358 LWGQKPBGXBTMPI-UHFFFAOYSA-N 442.968 5.099 0 50 IKAA O=C(NC(=S)Nc1cc(-c2nc3ccccc3s2)ccc1Cl)c1ccc(F)cc1 2978833 ZOCLIDJAEXWFPU-UHFFFAOYSA-N 441.940 5.883 0 50 IKAA CC1=C(C(=O)OCC2CCCCC2)[C@@H](c2cccc(OCc3ccccc3)c2)NC(=O)N1 4113525 OTACMHOUNMFWRD-XMMPIXPASA-N 434.536 5.017 0 50 IKAA CC(C)c1ccc(NC(=O)C2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)cc1 4977876 MOBOGYJNCCUCMG-UHFFFAOYSA-N 426.560 5.968 0 50 IKAA Cc1cc(OCc2nnc(NC(=O)Nc3ccc(Cl)c(Cl)c3)s2)ccc1Cl 9042297 XTPPKCZIFWXCEY-UHFFFAOYSA-N 443.743 6.030 0 50 IKAA CC[C@@]1(C)C[C@@](CCNC(=O)c2ccc(OC(C)(C)C)cc2)(c2ccc(F)cc2)CCO1 9327349 RIBIQRJPMSFPRS-SVBPBHIXSA-N 441.587 6.040 0 50 IKAA CCC(=O)N1CCC(n2c(-c3ccc4c(c3)OCO4)nc3cc(C(F)(F)F)ccc32)CC1 12054991 MUARYPSFSCYHTO-UHFFFAOYSA-N 445.441 5.024 0 50 IKAA Fc1ccccc1OC1CCN(Cc2nc(C(c3ccccc3)c3ccccc3)no2)CC1 12209938 BAYVWFUWLHSZKL-UHFFFAOYSA-N 443.522 5.432 0 50 IKAA Cc1ccc(N2C(=O)[C@H]3Cc4c([nH]c5ccccc45)[C@H](c4ccccc4)N3C2=S)c(C)c1 12661638 NEPOQNDEHSXVGG-NOZRDPDXSA-N 437.568 5.433 0 50 IKAA biogenic Cc1cccc(-c2ccc(NC(=O)C3CCN(Cc4c(C)nn(C(C)C)c4C)CC3)cc2)c1 12711637 WJVVWTZEFVJZHL-UHFFFAOYSA-N 444.623 5.907 0 50 IKAA COc1ccc(OC)c(Nc2nc3ccccc3nc2Nc2cc(OC)ccc2OC)c1 13161179 SQDICTFJURQQNT-UHFFFAOYSA-N 432.480 5.151 0 50 IKAA Cc1nn(C)c2nc(-c3ccc(Cl)cc3)cc(C(=O)Nc3ccc(OC(F)F)cc3)c12 13960949 XOYXGMIZDMYFLC-UHFFFAOYSA-N 442.853 5.451 0 50 IKAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1OCC(=O)N1CCCCC1 16488824 WXPIFDXCEZQZEG-UHFFFAOYSA-N 440.849 5.002 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CCC3=C4CC[C@@H]([C@H](C)CCCC(C)C)[C@]4(C)CC[C@H]32)C1 36371492 VNJBUCCXHRSVLO-LRUVKOSTSA-N 428.701 8.104 0 50 IKAA O=C(Nc1ccc(Cl)cc1)Nc1cnn(Cc2ncc(C(F)(F)F)cc2Cl)c1 263640136 YVXCKWXYOFUGIX-UHFFFAOYSA-N 430.217 5.296 0 50 IKAA CCC(=O)N1N=C(c2cccc(Cl)c2)C[C@@H]1c1cc2cccc(OC)c2nc1Cl 328598163 KPCVOGNALUMUKN-GOSISDBHSA-N 428.319 5.638 0 50 IKAA CCn1ncc2c(C(=O)Nc3ncc(C)c(-c4ccccc4)n3)cc(-c3cccs3)nc21 1776004678 NVNDYXYQDVJCAR-UHFFFAOYSA-N 440.532 5.197 0 50 IKAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CC[C@H](C4CCCC4)C3)c12 1875318123 NDPYOQYWCMMWSM-KRWDZBQOSA-N 443.469 5.869 0 50 IKAA CCN(C(=O)c1cccc(C(=O)N(CC)c2c(C)cccc2C)n1)c1c(C)cccc1C 1908708300 MXYKVBUDUJLNQX-UHFFFAOYSA-N 429.564 5.649 0 50 IKAA CCOC(=O)c1c(NC(=O)C2CCCCC2)sc(C(=O)Nc2ccc(C)cc2C)c1C 863417 HYQWYEQVOASFNO-UHFFFAOYSA-N 442.581 5.621 0 50 IKAA CC1CCN(C(=O)/C(=C/c2ccc(-c3cccc(Cl)c3)o2)NC(=O)c2ccccc2)CC1 9272648 DFRDMSTTZYBKBI-QJOMJCCJSA-N 448.950 5.629 0 50 IKAA CCOC(=O)c1[nH]c2c(c1CCC1CCCCC1)C(=O)C[C@@H](c1ccc(OCC)cc1)C2 9559838 RTRCIQYFDMVLOP-FQEVSTJZSA-N 437.580 6.016 0 50 IKAA C[C@@]1(c2ccc(Br)cc2)Oc2ccccc2[C@@H]2CC(c3cccs3)=NN21 13616558 SZRPHRMARURVQT-RXVVDRJESA-N 425.351 5.927 0 50 IKAA Clc1ccc2c(c1)N=C(c1ccccc1)c1ccc(Cl)cc1N=C2c1ccccc1 170620237 NERGCWILGKVRAW-UHFFFAOYSA-N 427.334 7.645 0 50 IKAA CC[C@@H](C)c1ccc(O)c(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)c1 1182516 OUZMVBDSGNHHJV-CYBMUJFWSA-N 428.941 5.946 0 50 IKAA COc1ccc(-n2c(SCc3cccc(C)c3)nc3sc4c(c3c2=O)CCCC4)cc1 1814831 DWLQOJOKOGUORB-UHFFFAOYSA-N 448.613 5.935 0 50 IKAA Cc1ccc(-c2nc3ccc(C)cc3c(C(=O)OCC(=O)c3ccc(Cl)cc3)c2C)cc1 2079327 JCJYIJUWLGHXCE-UHFFFAOYSA-N 443.930 6.520 0 50 IKAA O=S(=O)(c1ccccc1)c1nc(-c2ccc(Cl)cc2Cl)oc1N1CCCCC1 2147350 HESHIXVDLQEQJK-UHFFFAOYSA-N 437.348 5.472 0 50 IKAA Clc1sc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c1Cl 2173378 SPSKFJBZIHKWSO-UHFFFAOYSA-N 435.801 8.642 0 50 IKAA COC(=O)c1ccc(COc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2C)cc1 2431662 MSBBVWAROAQDFC-UHFFFAOYSA-N 428.484 5.366 0 50 IKAA biogenic CC(=O)c1cccc(Nc2nc(-c3sc(NC(=O)c4ccccc4)nc3C)cs2)c1 2878845 XZMHJYWMCRQSSI-UHFFFAOYSA-N 434.546 5.774 0 50 IKAA O=C(Nc1ccc(Br)cc1F)c1ccc(-c2ccc(Cl)cc2Cl)o1 2886704 LGQHRQZDGCJYMP-UHFFFAOYSA-N 429.072 6.407 0 50 IKAA Cc1cc(-c2ccccc2)nc2c(-c3cccc4ccccc34)c(Cc3ccccc3)nn12 2965502 IHYITOCXSXQMPG-UHFFFAOYSA-N 425.535 7.116 0 50 IKAA C[C@H]1CCCCN1C(=O)c1c(NC(=O)c2ccccc2)sc2c1CC[C@@H](C(C)(C)C)C2 2983985 VWPLYPGVDGYTKY-PKOBYXMFSA-N 438.637 6.166 0 50 IKAA CCCCCN(CCCCC)C(=O)c1ccccc1C(=O)Nc1cccc2ccccc12 4948100 KMHUVHFOXFAQMY-UHFFFAOYSA-N 430.592 6.915 0 50 IKAA CCOc1ccccc1CN1CCc2cc(OC)c(OC)cc2[C@H]1c1cccc(Cl)c1 22023321 OWOISICFBLWSAW-AREMUKBSSA-N 437.967 5.904 0 50 IKAA Fc1ccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1 22029396 IYWFOWPCJVOCMB-UHFFFAOYSA-N 432.583 5.182 0 50 IKAA COC(=O)c1nc([C@H](CC(C)C)NC(=O)OCc2ccccc2)n(Cc2ccccc2)c1C 218916734 KTYKWYPAMJANAX-QFIPXVFZSA-N 449.551 5.040 0 50 IKAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CCC[C@H](C4CC4)C3)c12 1875318591 UTWUHDFUYYMHEU-INIZCTEOSA-N 429.442 5.479 0 50 IKAA c1ccc(COc2cccc(-c3nc(-c4ccc5c(c4)COC5)n(C45CC(C4)C5)n3)n2)cc1 1875348483 SBZTVRZPXUJHTD-UHFFFAOYSA-N 436.515 5.125 0 50 IKAA Cc1ccc(Oc2ccc(NC(=O)c3cc4cc(C(F)(F)F)ccc4c(=O)o3)cn2)cc1 2325876347 RTNWXWHMUXXVNO-UHFFFAOYSA-N 440.377 5.560 0 50 IKAA Nc1c(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)sc2nc(-c3ccncc3)ccc12 1026453 HOENMPIVHMZBQH-UHFFFAOYSA-N 448.857 5.865 0 50 IKAA O=C(CCC(=O)OCc1ccc(Br)cc1)Nc1nc(-c2ccccc2)cs1 1268483 IQFOKKTYRCHASU-UHFFFAOYSA-N 445.338 5.035 0 50 IKAA CCOc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)c1cccc(F)c1 2065958 ISGCMJUYVMDORZ-UHFFFAOYSA-N 431.579 6.639 0 50 IKAA O=C(Cc1ccccc1)Nc1ccc(C(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)cc1 2068054 FLBMOCORQYFAHJ-UHFFFAOYSA-N 449.506 5.575 0 50 IKAA Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2)c(C)c1 2684160 YYOHZLPVRJPDOO-UHFFFAOYSA-N 448.979 5.935 0 50 IKAA CC1=C(C)C[C@H](C(=O)Nc2nc(-c3ccc(CC(C)C)cc3)c(C)s2)[C@@H](C(=O)O)C1 2738073 YPVHDBPVFOTUSO-PMACEKPBSA-N 426.582 5.703 0 50 IKAA O=C(Cc1ccc(Cl)cc1)Nc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1 2970208 YDMOMRAUTCBXKB-UHFFFAOYSA-N 431.706 6.636 0 50 IKAA O=C1N/C(=C/c2ccc(Sc3ccc(Cl)cc3)o2)C(=O)N1Cc1ccccc1F 7003122 QEBKCVBREMOWDK-WOJGMQOQSA-N 428.872 5.316 0 50 IKAA COc1ccccc1C(=O)Nc1nnc(SCc2c(C)cc(C)c(C(C)=O)c2C)s1 9320577 ODXDBJCPLKYSMO-UHFFFAOYSA-N 441.578 5.219 0 50 IKAA Cc1nc2cc(OCc3cc(C(=O)N(C)[C@H]4CCCc5ccccc54)no3)ccc2s1 11932763 UMRFRHZXTODTJD-QFIPXVFZSA-N 433.533 5.321 0 50 IKAA COc1ccc2cc(C(=O)[C@H]3CCCN(C(=O)Nc4c(C)cccc4Cl)C3)ccc2c1 12030912 DTLPMIYMKZEHMW-FQEVSTJZSA-N 436.939 5.937 0 50 IKAA CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCOP(=O)(O)O 13761105 PZPHIQQEQWCEGG-DOFZRALJSA-N 427.522 5.358 0 50 IKAA in-vitro COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2c2ccccc2Cl)c(OC)c1 14920124 WUJPDBMVVWFIGG-JOCHJYFZSA-N 427.331 6.366 0 50 IKAA Cc1nn(-c2ccccc2)c2nc(C3CC3)cc(C(=O)Nc3cc(Cl)cc(Cl)c3)c12 20606502 UUMFZDXNHIGEHO-UHFFFAOYSA-N 437.330 6.165 0 50 IKAA CCOP(=O)(OCC)[C@H](Nc1ccc(CC)cc1)c1cc(Cl)cc(Cl)c1OC 22017834 HNMCSDIHVFUJSD-FQEVSTJZSA-N 446.311 6.941 0 50 IKAA CCOC(=O)[C@]12C(=O)Oc3ccc4ccccc4c3[C@@H]1[C@@]2(CC)C(=O)c1ccc(Cl)cc1 100130030 APHPVYRBSBGIFJ-NYMACZPPSA-N 448.902 5.338 0 50 IKAA COc1cc(CNc2ccc(C(N)=O)cc2)ccc1OCc1cccc(C(F)(F)F)c1 170686053 MDTALFNRBQPNGK-UHFFFAOYSA-N 430.426 5.004 0 50 IKAA Cc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@]32CCOC(C)(C)C2)s1 239296730 DDWSVIYYHIDQKF-UTKZUKDTSA-N 447.398 5.648 0 50 IKAA CC(C)[C@H]1CC[C@@H](C)c2c1nn(C(=O)[C@@H](C)[C@H](C)Sc1ccccc1)c2-c1ccccc1 252427866 IUEONDMREDACST-MDAIXWLXSA-N 446.660 7.644 0 50 IKAA COC(=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 257355285 AAYJGOKQTHXQBJ-VKEVKDCXSA-N 428.701 7.817 0 50 IKAA O=C(Nc1nc2ccccc2n1CC1CC1)[C@]1(Cc2ccccc2)CCc2ccccc2C1 1875338404 WTOJLCYJZMOVBS-LJAQVGFWSA-N 435.571 5.803 0 50 IKAA C[C@H](c1ccc(-n2cnc3ccccc32)cc1)N(C)C[C@@H](O)Cc1ccc2ccccc2c1 2325878949 BSMCIIKRTRUCRT-ZBLYBZFDSA-N 435.571 5.775 0 50 IKAA Cc1cc2nc(NC(=O)c3cc(Br)c(Br)s3)sc2cc1C 655512 ZPBDKKHSDTTXJB-UHFFFAOYSA-N 446.189 5.752 0 50 IKAA COc1cc(C(=O)N2c3ccccc3[C@](C)(c3ccccc3)CC2(C)C)cc(OC)c1OC 852630 ALHVUADEUYNWHD-NDEPHWFRSA-N 445.559 5.848 0 50 IKAA COC(=O)CSc1nnc(-c2sc3ccccc3c2Cl)n1-c1ccc(OC)cc1 1058153 DQTUTJWJAVHSCP-UHFFFAOYSA-N 445.953 5.076 0 50 IKAA Cc1ccc(Sc2c(C)nn(C(=O)COc3ccccc3Br)c2C)cc1 1156402 DUSBDLIMZIVHFN-UHFFFAOYSA-N 431.355 5.441 0 50 IKAA Cc1cc(OCC(=O)Nc2ccc(Cl)c(-c3nc4ccccc4[nH]3)c2)cc(C)c1Cl 1191591 WYQCRZOZXVQPLD-UHFFFAOYSA-N 440.330 6.171 0 50 IKAA O=C(NC(=S)Nc1c(Cl)cc(Cl)cc1Cl)c1ccccc1Br 2145538 FXLVYJXDLCCLLQ-UHFFFAOYSA-N 438.561 5.536 0 50 IKAA O=C(CSc1nc(-c2ccccc2)cc(-c2ccccc2)n1)Nc1ccc2ccccc2c1 2768082 CERHGWMHSHWTCQ-UHFFFAOYSA-N 447.563 6.695 0 50 IKAA O=C(Nc1ccccc1F)c1c(NC(=O)c2cccc3ccccc23)sc2c1CCC2 2840670 SZJLIZMXVKIOMN-UHFFFAOYSA-N 430.504 6.034 0 50 IKAA COc1ccc(OCC(=O)Nc2c(C(=O)c3ccc(C)c(F)c3)oc3ccccc23)cc1 2853100 IPHNQDCJYNDYLJ-UHFFFAOYSA-N 433.435 5.137 0 50 IKAA CSc1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccc(C)cc2)cc1 2859543 ICPJGWPDUKVGFJ-QHCPKHFHSA-N 445.515 5.708 0 50 IKAA COc1ccc(CN2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccccc2F)cc1 2861662 MYXLNXWJYMDLAV-QFIPXVFZSA-N 449.865 5.340 0 50 IKAA CCOc1ccc(NCc2ccc(OCC(=O)Nc3ccc(C)cc3C)c(OC)c2)cc1 2872210 QAVUWBOTEBAICE-UHFFFAOYSA-N 434.536 5.340 0 50 IKAA CCCOc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)cc2)c1 2983615 SJFZJEZPNHZTHW-UHFFFAOYSA-N 447.585 5.879 0 50 IKAA CCCCOc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccccc4)nc3c2)c1 2985545 GOHZAGGAQFNQES-UHFFFAOYSA-N 445.544 5.801 0 50 IKAA Cc1ccc(-n2c(-c3ccc4c(c3)OCO4)nc(-c3ccccc3)c2-c2ccccc2)cc1 4541712 WTMCKAKXRNQTQL-UHFFFAOYSA-N 430.507 6.910 0 50 IKAA O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1c1ccc2c(c1)oc1ccccc12 8826512 BJEMYNBCKODLSS-XQOSCOKLSA-N 441.486 5.983 0 50 IKAA CCOc1ccc(CN2CCC(C(=O)Nc3ccccc3-c3cccc(OC)c3)CC2)cc1 12094574 JFOYGPLXYQCACD-UHFFFAOYSA-N 444.575 5.612 0 50 IKAA S=C(Nc1ccn(Cc2ccc(Cl)cc2Cl)n1)Nc1ccc(Cl)cc1Cl 13330431 HMTFCIMBFNJYJJ-UHFFFAOYSA-N 446.190 6.354 0 50 IKAA CCc1ccc(-c2cc(C(=O)NCc3cnn(C)c3C)c3ccc(Cl)c(C)c3n2)cc1 17098277 ZIINZZDSKUSJTI-UHFFFAOYSA-N 432.955 5.398 0 50 IKAA CCOC(=O)c1c(NC(=S)Nc2ccc(Cc3ccncc3)cc2)sc(C)c1CC 19630415 JSHPXDNZCHCIOC-UHFFFAOYSA-N 439.606 5.590 0 50 IKAA CSc1ncc(CN2CCC(C(=O)Nc3ccc(-c4cccc(C)c4)cc3)CC2)cn1 20212550 AJPZGOMKEAIFOY-UHFFFAOYSA-N 432.593 5.025 0 50 IKAA COCCn1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccc(Cl)c(Cl)c3)nc21 20615526 FIDHAONSNRLOJT-UHFFFAOYSA-N 432.279 5.012 0 50 IKAA CC(C)n1cc(CC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@@H]32)c2ccccc21 252515158 HRHOVZHGSNEKQV-GUAPPOABSA-N 431.624 5.186 0 50 IKAA N=C1C(c2nc(-c3ccccc3)cs2)=C(O)CN1C1CCN(Cc2ccc(F)cc2)CC1 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NJGKKPIBWXTYOD-UHFFFAOYSA-N 428.985 6.889 0 50 IKAA CCCOc1cccc(C(=O)Nc2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)c1 2951058 KKBPWDXORYCQLO-UHFFFAOYSA-N 443.330 6.287 0 50 IKAA Cc1nn2cc(-c3ccc(Br)cc3)cc2c2c(C)n(Cc3ccccc3)c(C)c12 3647566 XKFAOJDWFMOBJI-UHFFFAOYSA-N 444.376 6.692 0 50 IKAA FC(F)(F)c1ccccc1[C@H]1CC(c2ccc(Br)cc2)=NN1c1ccccc1 4031156 GUKUCZTYOKIMQA-OAQYLSRUSA-N 445.282 6.824 0 50 IKAA COc1ccccc1N(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)c1ccccc1Cl 8921681 VESGWYCOKDCBOT-UHFFFAOYSA-N 432.907 5.346 0 50 IKAA CSc1ccc(NC(=O)[C@@H]2CC23CCN(C(=O)Cc2c(F)cccc2Cl)CC3)cc1 12154434 BPGKDGIKOBZRCV-SFHVURJKSA-N 446.975 5.011 0 50 IKAA Cc1ccccc1NC(=O)CSc1nc(C)c(Cc2cc(Cl)ccc2Cl)s1 12273960 ANIYWSCNXOVINR-UHFFFAOYSA-N 437.417 6.388 0 50 IKAA Cc1cc(F)ccc1NC(=O)CC[C@@H]1CCCN(C(=O)c2ccc(-c3ccccc3)cc2)C1 12314623 PTZRUSZIEIBLDM-NRFANRHFSA-N 444.550 6.072 0 50 IKAA Cc1ccccc1-n1nnnc1[C@H](c1ccccc1)N(C)Cc1ccc(Cl)c(Cl)c1 16677724 MNMIHUZGSWFPOE-QFIPXVFZSA-N 438.362 5.499 0 50 IKAA Fc1ccc(C2=NN3[C@H](c4ccc(Cl)cc4)Oc4c(Cl)cc(Cl)cc4[C@H]3C2)cc1 100740525 YJHUQNHKBJRDNA-IRLDBZIGSA-N 447.724 7.028 0 50 IKAA CC(C)[C@@H](CC1CCCCC1)C(=O)NC[C@@H]1CCN(c2nnc(C(C)(C)C)o2)C1(C)C 1875337602 APOWWDDFWCHSAR-VQTJNVASSA-N 432.653 5.331 0 50 IKAA COc1ccc(Cl)cc1NC(=O)c1cccc(C(=O)Nc2cc(Cl)ccc2OC)c1 641088 HJDLIIWKMQFIFA-UHFFFAOYSA-N 445.302 5.515 0 50 IKAA COc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1I 670808 QZRAPZRFCUHTNE-UHFFFAOYSA-N 445.256 5.344 0 50 IKAA O=C(COc1ccc(Cl)cc1Br)Nc1cc(C(F)(F)F)ccc1Cl 1110067 BLWMKQSDEQZAFZ-UHFFFAOYSA-N 443.046 5.792 0 50 IKAA Cc1ccccc1C(=O)Nc1cccc(NC(=O)COc2c(C)cc(Cl)cc2Cl)c1 1185503 YNDZCFOLKABJDT-UHFFFAOYSA-N 443.330 5.880 0 50 IKAA Cc1ccc(NC(=O)COc2ccc(Cl)cc2Cl)cc1-c1nc2ncccc2o1 1212201 RHAVCKQGQKBKTH-UHFFFAOYSA-N 428.275 5.523 0 50 IKAA O=C(/C=C/c1ccccc1)NC(=S)Nc1ccc(O)c(-c2nc3ccccc3s2)c1 2955896 CPONRHVXFBGXDA-JLHYYAGUSA-N 431.542 5.195 0 50 IKAA O=C(Nc1ccc2oc(-c3c(F)c(F)c(F)c(F)c3F)nc2c1)c1ccc(Cl)cc1 2975166 TXWGTOITHPHAOY-UHFFFAOYSA-N 438.739 6.096 0 50 IKAA Cc1cc(Cl)ccc1OCC(=O)Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1 2979621 IZFJGGQIGLYVMC-UHFFFAOYSA-N 427.287 6.128 0 50 IKAA Cc1sc(N(C(=O)CCc2ccccc2)c2ccc(C(=O)O)cc2)nc1-c1ccccc1 4451679 ZVDPQCJAJWVLSX-UHFFFAOYSA-N 442.540 6.114 0 50 IKAA COc1cc(OC)cc(C(=O)Nc2cc(-c3nc4cc(Cl)ccc4o3)ccc2Cl)c1 8591109 WAZRQGWAVSCVPI-UHFFFAOYSA-N 443.286 6.071 0 50 IKAA CCOc1ccc(NC(=O)Nc2nnc(COc3ccccc3[C@H](C)CC)s2)cc1 9043787 WUZRXOILBRLCRP-OAHLLOKOSA-N 426.542 5.673 0 50 IKAA CCCN1C(=O)c2ccccc2N[C@H]1c1ccc(OC)c(COc2cccc(OC)c2)c1 9861275 DYILXTIHIFNPAX-RUZDIDTESA-N 432.520 5.259 0 50 IKAA Cc1ccc2c(c1)CCCN2C(=O)c1cc(-c2ccco2)nc2onc(-c3ccccc3)c12 13641520 KTJSSUNUVICDFM-UHFFFAOYSA-N 435.483 6.051 0 50 IKAA O=C(Nc1ccccc1Br)N1CCN(Cc2ccc(Cl)cc2Cl)CC1 13745404 QOJQVBLIXJXFJZ-UHFFFAOYSA-N 443.172 5.106 0 50 IKAA O=C(c1cn(C(c2ccccc2)c2ccccc2)nn1)N1CCC[C@@H](c2ccccc2)CC1 15067634 LZQNEGUQUIZGCL-HSZRJFAPSA-N 436.559 5.326 0 50 IKAA Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3ON2c2ccccc2)c(C)c1 226826006 UNPWUJZCWFCHDA-DNVJHFABSA-N 432.907 5.008 0 50 IKAA Cc1ccc2c(c1C)OCC[C@@H]2NC(=O)NC[C@H]1CC2c3ccccc3C1c1ccccc12 1875352297 AUHCDDNPOZGXTI-JZOPDZHMSA-N 438.571 5.724 0 50 IKAA Cn1c(SCC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)nnc1-c1cccs1 938829 YEFVTLFNFIIKEP-UHFFFAOYSA-N 443.638 5.819 0 50 IKAA CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)c1ccncc1 1116392 SPCKDNGENQAUPL-UHFFFAOYSA-N 431.311 5.002 0 50 IKAA O=C(COc1ccc(Cl)cc1)Nc1ccc2oc(-c3ccc(F)cc3Cl)nc2c1 1156733 ZHWRIYXOSXKYLF-UHFFFAOYSA-N 431.250 5.958 0 50 IKAA CCN(CC)CCOc1ccc([C@](O)(Cc2ccc(Cl)cc2)c2ccc(C)cc2)cc1 1692389 SYHDSBBKRLVLFF-MHZLTWQESA-N 438.011 5.848 0 50 IKAA biogenic,in-man CCCCc1cc2c(=O)c(-c3cc4ccccc4o3)coc2cc1O[C@@H](C)C(=O)OCC 2441905 QMDDCCOWOHVQEN-INIZCTEOSA-N 434.488 5.879 0 50 IKAA O=C(NCCc1ccccc1)c1cc(-c2ccc(Br)cc2)nc2ccccc12 2639342 CLUCMQKZIRSPFW-UHFFFAOYSA-N 431.333 5.637 0 50 IKAA Cc1ccc(CSc2nnc3c(n2)O[C@H](c2sccc2C)Nc2ccccc2-3)cc1 2977153 HCPYQQGHNLYQPK-JOCHJYFZSA-N 432.574 6.012 0 50 IKAA CC(=O)N[C@@H](CSC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)O 8860469 PKFBJSDMCRJYDC-GEZSXCAASA-N 435.674 6.455 0 50 IKAA in-vitro CCCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCCCC3)c(Cl)c2)cc1 9635862 PCWQCPWEYIOBDL-UHFFFAOYSA-N 431.989 5.246 0 50 IKAA CCCCN(CCCC)S(=O)(=O)c1ccc(NC(=O)c2ccccc2SCC)cc1 9971363 XRCNNBSBTSBEDN-UHFFFAOYSA-N 448.654 5.642 0 50 IKAA CCOC(=O)C1(CCOc2ccccc2)CCN(C(=O)Nc2ccccc2SC)CC1 12027586 ANTDUQKBALZCIK-UHFFFAOYSA-N 442.581 5.055 0 50 IKAA O=C(CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1)NCCc1ccccc1Cl 12301190 ZAOZWTLXUVUPKR-UHFFFAOYSA-N 444.362 5.138 0 50 IKAA Cc1cc(C(=O)N(C)C[C@@H]2CCCN(CCc3ccc(Cl)cc3)C2)c2ccccc2n1 12458274 XDYSYRDBBYXTMN-NRFANRHFSA-N 435.999 5.223 0 50 IKAA O=C1CC[C@@H]2CN(Cc3ccc4c(c3)Cc3ccccc3-4)CC[C@@H]2N1Cc1cccc(F)c1 14997414 UKQYZPVOYWXZRW-LXFBAYGMSA-N 440.562 5.410 0 50 IKAA C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)oc2ccccc23)cc1 15768877 LHEXXZICHSJEJV-KRWDZBQOSA-N 448.544 5.401 0 50 IKAA CCCn1c(SCc2csc(-c3cccc(C)c3)n2)nnc1-c1csc(C)c1 17095098 KOSBLMQIJBGWQL-UHFFFAOYSA-N 426.636 6.449 0 50 IKAA CCc1ccc([C@@H](CNS(=O)(=O)c2ccc(-c3ccccc3)cc2)N2CCCC2)cc1 238881501 AFWAKGXUEAGBPV-AREMUKBSSA-N 434.605 5.031 0 50 IKAA COc1ccccc1C[C@H](C)N[C@@H](C)C12C[C@H]3C[C@@H](CC(c4ccc(Cl)cc4)(C3)C1)C2 239425823 VHSNVTFEPQVIDE-ODQABAPYSA-N 438.055 6.796 0 50 IKAA Cc1c(NC(=O)C(C)(C)C)cccc1C(=O)Nc1ccccc1C(=O)N1CCCC[C@@H]1C 952985600 INZLEJRLSBRGRP-KRWDZBQOSA-N 435.568 5.247 0 50 IKAA NC(=O)c1cc(NC(=O)[C@H](Cc2cccc(C(F)(F)F)c2)C2CCCCC2)ccc1F 1875308290 YJJVSHXBNHNPOF-GOSISDBHSA-N 436.449 5.321 0 50 IKAA Cc1c(NC(=O)c2sc3cccc(Cl)c3c2Cl)c(=O)n(-c2ccccc2)n1C 808223 BUUKZPDZZWVWRD-UHFFFAOYSA-N 432.332 5.258 0 50 IKAA O=C(Nc1ccc(Br)cc1)/C(=C/c1ccco1)NC(=O)c1ccc(Cl)cc1 1021725 XOVWYFUAUDNDBI-PDGQHHTCSA-N 445.700 5.105 0 50 IKAA O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccccc1I 1228827 PJGNAKLMRMKVJE-UHFFFAOYSA-N 440.240 5.352 0 50 IKAA Clc1ccc(CSc2nnc(SCc3cccc4ccccc34)s2)c(Cl)c1 1840888 CHEAHFUQICAUKZ-UHFFFAOYSA-N 449.453 7.583 0 50 IKAA Cc1ccc(C(=O)N(CCCCN2C(=O)c3ccccc3C2=O)c2ccc(Cl)cc2)cc1 1907465 BJJNKHDIFKDJDB-UHFFFAOYSA-N 446.934 5.372 0 50 IKAA CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2oc3ccccc3c2C)cc1OC 2223793 XNTULIFUAMMWBT-UHFFFAOYSA-N 439.537 5.005 0 50 IKAA COc1ccc(C(=O)c2ccc(C(=O)c3ccc(OC)c4ccccc34)cc2)c2ccccc12 2842631 NRYSLAWIBSXDHJ-UHFFFAOYSA-N 446.502 6.472 0 50 IKAA biogenic Fc1ccc(-n2ncc3c(Nc4ccc(Oc5ccc(Cl)cc5)cc4)ncnc32)cc1 8582978 RQYPZCHFZKHNNF-UHFFFAOYSA-N 431.858 6.144 0 50 IKAA Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CN1CCC[C@@H](CN2CCCC2=O)C1 14972914 NGRIOSMRYHKEBT-OAQYLSRUSA-N 429.564 5.151 0 50 IKAA CN(Cc1csc(-c2cccs2)n1)C(=O)c1ccc2oc(Cc3ccccc3)nc2c1 14980636 GLBPUPARYOEGOP-UHFFFAOYSA-N 445.569 5.876 0 50 IKAA COc1ccc(CN(C(=O)Cc2c(C)noc2C)C2CC2)cc1OC1CCCCCC1 14983869 NWFAYPAZLCNACR-UHFFFAOYSA-N 426.557 5.135 0 50 IKAA CSc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2cnc(SC)nc2)cc1 15067279 VGQVBXMOUVGVIS-HSZRJFAPSA-N 432.618 5.549 0 50 IKAA COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1Cl)N(c1ccc(C)cc1)C(=O)C2 16676065 CYMMIJUCAPMFIM-XMMPIXPASA-N 442.342 5.998 0 50 IKAA Clc1cc(Cl)c2c(c1)[C@@H]1CC(c3ccccc3)=NN1[C@@H](c1ccccc1Cl)O2 36372945 MBMDJBFJGOBUQY-RBBKRZOGSA-N 429.734 6.889 0 50 IKAA CCSc1cc(-c2ccc(OC)c(OCc3ccccc3)c2)c2c(n1)C1CCN2CC1 101697675 KUKPTOMLSZGKFK-UHFFFAOYSA-N 432.589 6.146 0 50 IKAA COc1ccc(C2=NN3[C@H](c4ccc(C)cc4)Oc4ccc(Br)cc4[C@H]3C2)cc1 248058155 CLYQQYXUKPFUSX-VWNXMTODSA-N 449.348 6.008 0 50 IKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C(C)(C)C(=O)C(C)(C)C[C@]4(C)[C@@H]3CC[C@]12C 257348414 FJMOGZOGGOQQDM-GBGKCGFWSA-N 440.756 8.869 0 50 IKAA O=C(O)CC[C@@H]1CCCN(C(=O)Nc2cccc(-c3ccccc3C(F)(F)F)c2F)C1 1875320270 NLYKASYBPHWOLQ-AWEZNQCLSA-N 438.421 5.620 0 50 IKAA COc1ccc(-c2c(C)oc3cc(OC(=O)c4ccccc4OC)ccc3c2=O)cc1OC 1132907 KOJIEEYOLCKPGG-UHFFFAOYSA-N 446.455 5.013 0 50 IKAA biogenic CC(C)C1(O)C(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)=C1c1ccccc1 1617905 TWKMEFMBSYSNHH-UHFFFAOYSA-N 428.575 7.609 0 50 IKAA OCc1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1 2576989 FWPHSYJOSSBILN-UHFFFAOYSA-N 426.512 5.916 0 50 IKAA O=C(Nc1ccccc1C(F)(F)F)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12 2748207 PTYSLUGUHDSFPI-UHFFFAOYSA-N 436.389 5.902 0 50 IKAA CC[C@H](C(=O)Nc1ccccc1C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1 2862494 WCFFLPKJZVSKBM-IBGZPJMESA-N 426.438 6.090 0 50 IKAA O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(O)c(-c2nc3ccccc3s2)c1 2936271 YVESTLOJEGCOOL-UHFFFAOYSA-N 445.327 5.993 0 50 IKAA Cc1cc2nc(-c3cccc(NC(=O)C(c4ccccc4)c4ccccc4)c3C)oc2cc1C 2983954 AVHBMJNUEOEFIP-UHFFFAOYSA-N 446.550 7.191 0 50 IKAA COc1ccccc1OP(=O)(Nc1cccc(Cl)c1C)Oc1ccccc1OC 3150610 DECJDGHLBDKVQE-UHFFFAOYSA-N 433.828 6.344 0 50 IKAA CC(C)[C@H](NC(=O)C12CC3(C)CC(C)(CC(C)(C3)C1)C2)C(=O)Nc1ccc(F)cc1F 4872732 PTYMBSLDVQYOME-YVJQEWRFSA-N 432.555 5.431 0 50 IKAA Cc1ccc(-n2c(SCC(=O)NC3CCCCC3)nnc2-c2ccccc2)cc1Cl 9291043 MWNCDKHVVPHWLC-UHFFFAOYSA-N 441.000 5.437 0 50 IKAA CC(=O)c1cccc(CN2CCC(C(=O)Nc3ccc(-c4cccc(C)c4)cc3)CC2)c1 11945349 ORDASLITCHSRQI-UHFFFAOYSA-N 426.560 5.715 0 50 IKAA N=C1NC(=O)/C(=C/c2ccc(OCc3cccc4ccccc34)c(Br)c2)S1 15746004 GJKUYVHMIIIMBU-ODLFYWEKSA-N 439.334 5.320 0 50 IKAA Cc1ccc(C(=O)[C@]2(C)[C@@H]3c4c(ccc5ccccc45)OC(=O)[C@@]32C(=O)c2ccccc2)cc1 16286352 PSNWSURSFLGIJU-ARVREXMNSA-N 446.502 5.923 0 50 IKAA Cc1ccc(-c2csc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)O)c2C(=O)OC(C)C)cc1C 19634495 IEUJAOYRBMJNLP-MSOLQXFVSA-N 441.549 5.203 0 50 IKAA CC(C)c1cccc(C(C)C)c1N1[CH-]C=[N+](c2c(C(C)C)cccc2C(C)C)C1(F)F 86064167 FQXXWTOSPDVNSG-UHFFFAOYSA-N 426.595 8.127 0 50 IKAA BrC1(Br)[C@H]2C[C@@]34CCCCCCCCCCCC[C@]21C[C@@H]3C4 104289776 QCLYBYFXWFMUIO-VJANTYMQSA-N 432.284 7.584 0 50 IKAA CCOc1cccc2c1O[C@@H](c1cccc(OC)c1OC)N1N=C(c3ccc(C)o3)C[C@@H]21 169685692 SQGDTMBVLLCXMU-DFBJGRDBSA-N 434.492 5.246 0 50 IKAA c1ccc(C(c2ccccc2)[Si](c2ccccc2)(c2ccccc2)c2ccccc2)cc1 169816486 CCDSBCRVAYLZGM-UHFFFAOYSA-N 426.635 5.528 0 50 IKAA Cc1cc(-c2nnc(CCC(=O)N(CCc3ccccc3)Cc3ccccc3)o2)c(C)o1 200559095 JUNMKKUTDDRXBK-UHFFFAOYSA-N 429.520 5.151 0 50 IKAA Cc1ccc(C(=O)[C@]2(C)[C@H]3c4c(ccc5ccccc45)OC(=O)[C@]32C(=O)c2ccco2)cc1 230032033 IZLCZMCKMFJVOT-KEKPKEOLSA-N 436.463 5.516 0 50 IKAA Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2C(=O)CCCOc1ccc(Cl)cc1Cl 239310103 IBNCSKDJHIAUMN-WIYYLYMNSA-N 433.379 5.295 0 50 IKAA COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3C[C@@H](OC(C)=O)[C@@]12C 253612356 KNHGHMDIHVHLKX-CPXVKSCBSA-N 446.628 5.345 0 50 IKAA C[C@H](NC(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1)c1ccccc1 2325861013 CFAIHIHGPVQSAK-IBGZPJMESA-N 433.515 5.033 0 50 IKAA COc1cc(OC)c(NC(=O)Oc2cc(C)c(Cl)cc2Br)cc1Cl 640848 IYYHOADHQCMRHF-UHFFFAOYSA-N 435.101 5.692 0 50 IKAA O=C(Nc1cc(Cl)ccc1O)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 827026 WWNSOEOQJIPGDJ-UHFFFAOYSA-N 438.818 5.088 0 50 IKAA COc1cc(NC(=O)c2cccc(C)c2OC)ccc1NC(=O)c1cc2ccccc2o1 1068975 CXNJTBARFYCCGJ-UHFFFAOYSA-N 430.460 5.263 0 50 IKAA COc1ccc(OC)c(NC(=O)c2sc3cc(Br)ccc3c2Cl)c1 1146033 MYEZAWRASZYWEO-UHFFFAOYSA-N 426.719 5.587 0 50 IKAA O=C(Nc1ccccc1Oc1ccccc1)c1cc2cc(Br)ccc2oc1=O 1177244 AWGUBGIDSWUHDM-UHFFFAOYSA-N 436.261 5.600 0 50 IKAA CCCCSc1nnc2c(n1)O[C@H](c1ccsc1)Nc1ccc(Br)cc1-2 2113838 NZUCDVBPUBRGHY-MRXNPFEDSA-N 449.399 5.758 0 50 IKAA CCCCn1c(SCC(=O)c2ccccc2)nc2sc3c(c2c1=O)CCCCC3 2279508 WJSRJCTVKRJVNH-UHFFFAOYSA-N 426.607 5.502 0 50 IKAA COc1ccc(C(=O)c2cc(C(=O)c3ccccc3)c3cc(-c4cccs4)ncn23)cc1 2532671 QMTNCSJZEXOZCH-UHFFFAOYSA-N 438.508 5.533 0 50 IKAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc2C)cc1 2883705 PZNAIIPTRCDANS-UHFFFAOYSA-N 432.904 5.149 0 50 IKAA c1ccc2nc(-c3ccc(Oc4ccc(-c5cnc6ccccc6n5)cc4)cc3)cnc2c1 2895957 YZWGHAOLRFIZPQ-UHFFFAOYSA-N 426.479 6.699 0 50 IKAA O=C(NC(=S)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1)c1ccc(Cl)cc1 2956467 LBALXHBTJQBEBX-UHFFFAOYSA-N 442.327 5.928 0 50 IKAA Cc1ccc(C(C)C)c(OCc2nnc(NC(=O)c3ccc(Br)cc3)s2)c1 8739795 PVJUENYGHDDVSD-UHFFFAOYSA-N 446.370 5.564 0 50 IKAA Cc1ccccc1-c1cccc(CN2CC[C@H]3[C@H](CCC(=O)N3Cc3cccnc3)C2)c1 12025832 XHMMBAZAAGEPMW-VPUSJEBWSA-N 425.576 5.070 0 50 IKAA Cc1cccc([C@H]2CCCN(C(=O)CC[C@]3(Cc4ccc(Cl)cc4)CCC(=O)N3)C2)c1 12040739 YGTNNDKUERAMFF-NVQXNPDNSA-N 438.999 5.026 0 50 IKAA Cc1nc([C@@H](C)N(C)Cc2c(C(=O)N3CCCCCCC3)nc3sccn23)c(C)s1 12303656 ODHOESPXVSKMAZ-OAHLLOKOSA-N 445.658 5.068 0 50 IKAA Cc1ccccc1CN1CCC(CN(Cc2cccnc2)C(=O)Cc2cccc(F)c2)CC1 12318797 ZKSOVZBTWMTAEY-UHFFFAOYSA-N 445.582 5.013 0 50 IKAA CCC(C)(C)C(=O)[C@H]1[C@](O)(C(C)(C)CC)C=C(c2ccccc2)C[C@@]1(C)c1ccccc1 13510310 JYXYBEIHSGHFQN-CPESWEKQSA-N 432.648 7.220 0 50 IKAA Cn1c(SCc2ccccc2)nnc1[C@@H]1CCCN(Cc2ccc3ncccc3c2)C1 20256312 CEIWORCYNQPQFK-JOCHJYFZSA-N 429.593 5.035 0 50 IKAA Cc1ccc2occ(CN3CCC[C@@H](c4nc(C)ncc4-c4ccc(F)cc4)C3)c(=O)c2c1 20867850 JFNGUBANRJJPOK-HXUWFJFHSA-N 443.522 5.386 0 50 IKAA COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)N([C@H]1CCc3ccccc3C1)CC2 22023205 GCHICBJQVBZXBS-HOFKKMOUSA-N 433.979 5.862 0 50 IKAA O=C(Nc1ccc(Nc2ccc(-n3cccn3)nn2)cc1)c1ccc(-c2ccccc2)cc1 72436899 AXJPZTWQLASUBJ-UHFFFAOYSA-N 432.487 5.325 0 50 IKAA O=C(N[C@@]1(C(=O)O)CCCCc2ccccc21)OCC1c2ccccc2-c2ccccc21 226771084 VGXHHCDEOKEMTH-MHZLTWQESA-N 427.500 5.232 0 50 IKAA C[C@]1(C(=O)c2ccccc2)[C@@H]2c3c(ccc4ccccc34)OC(=O)[C@]21C(=O)c1ccccc1 229905719 GTNLCMPDTPMAER-TUMTZTIRSA-N 432.475 5.615 0 50 IKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H]([C@H](C)CCCC(C)C)CC[C@@H]4[C@@H]3CC[C@@]2(O)C1 253497987 XGBHFLNWQIPOQW-HKPSZZMVSA-N 446.716 7.154 0 50 IKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@](Cl)(N=O)CC[C@]4(C)[C@@H]3CC[C@]12C 257350621 YUFHRWHHAMPWQY-BEEPHYPTSA-N 436.124 8.809 0 50 IKAA CCC(=O)N1N=C(c2cccc(Cl)c2)C[C@H]1c1cc2cccc(OC)c2nc1Cl 328598164 KPCVOGNALUMUKN-SFHVURJKSA-N 428.319 5.638 0 50 IKAA COc1ccc(C[C@H](C)N[C@H](C)C23C[C@H]4C[C@@H](CC(c5ccc(Cl)cc5)(C4)C2)C3)cc1 824661997 XENRZBMXLXKKMQ-MBPKCRBNSA-N 438.055 6.796 0 50 IKAA Cc1nc(NC(=O)[C@@H]2C[C@H]2c2cccc(F)c2)sc1-c1nc(-c2cccs2)no1 1775976426 MDTPEKVIQYIAHG-UONOGXRCSA-N 426.498 5.111 0 50 IKAA Brc1ccc2nc(Sc3nnc(-c4ccccc4)n3-c3ccccc3)oc2c1 1875328877 PSEWLZMDWJKEHJ-UHFFFAOYSA-N 449.333 5.989 0 50 IKAA Cc1ccnc(N2CC[C@@H]3C[C@H](NC(=O)[C@H](CC4CCCCC4)C(C)C)CC[C@H]3C2)n1 1875337779 FPIBKIUOYIMAIB-UEQSERJNSA-N 426.649 5.139 0 50 IKAA Clc1cccc2c1CC[C@H]2Nc1ncnc2sc(I)cc12 1875341493 VGDPDEWXSFFFNT-GFCCVEGCSA-N 427.698 5.049 0 50 IKAA CCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc12 755097 KDVUJEGTLDKHTR-UHFFFAOYSA-N 443.908 5.525 0 50 IKAA CCc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1 1050520 QKFVKSMCJDGSTK-UHFFFAOYSA-N 442.968 5.572 0 50 IKAA CCc1cc2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C(F)(F)F)oc2cc1OC(C)=O 1171775 GDTKOOJMQZRYKU-UHFFFAOYSA-N 442.393 5.152 0 50 IKAA CC(C)C[C@H](C(=O)Nc1ccc(Oc2ccccc2)cc1)N1C(=O)c2ccccc2C1=O 1178524 VHRUWOBLLFURFA-HSZRJFAPSA-N 428.488 5.128 0 50 IKAA CCOP(=O)(OCC)[C@@H](Nc1ccc(Br)cc1)c1ccc(Cl)cc1 2495578 FHJZPXMUUJOWBJ-QGZVFWFLSA-N 432.682 6.479 0 50 IKAA COc1cc(OC)c(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1Cl 2939199 JLPCOHUCEXFQRP-UHFFFAOYSA-N 427.728 5.647 0 50 IKAA Cc1scc(-c2nnc(SCC(=O)Nc3cccc(Cl)c3Cl)n2C)c1C 17095338 BBTYGNCOSSELGH-UHFFFAOYSA-N 427.382 5.198 0 50 IKAA C[C@@H](CC(=O)O)CC(=O)Nc1sc2c(c1C(=O)NC1CCCC1)CC[C@@H](C(C)(C)C)C2 19648076 IEZPIWFKLLQPHU-HUUCEWRRSA-N 448.629 5.011 0 50 IKAA COc1ccc(-c2csc(N3N=C(c4cccs4)C[C@H]3c3ccc(F)cc3)n2)cc1 28064646 RZTWTNXOXGWEIM-NRFANRHFSA-N 435.549 6.375 0 50 IKAA COc1cc(OC)c([C@H]2CC(=O)Nc3cccc4c3c2cn4Cc2ccccc2)cc1OC 263586309 SMVKPZNJLNZDGY-GOSISDBHSA-N 442.515 5.190 0 50 IKAA biogenic COc1cc(O)c(OC)c(O)c1C(=O)[C@@H]1[C@@H]2C=C(C)[C@@H](C[C@H]2C(C)C)[C@H]1c1ccccc1 1772820183 FETNSTFTPNSDGS-WIWDPLAXSA-N 436.548 5.566 0 50 IKAA O=C(c1ccc(-c2ccc3[nH]c(O)c(-c4cccs4)c(=O)c3c2)cc1)N1CCCCC1 2356149955 ZPTUCWIKCVZLAB-UHFFFAOYSA-N 430.529 5.255 0 50 IKAA O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)c1cccs1 678326 XGFQWEITNXPPPQ-UHFFFAOYSA-N 438.599 5.363 0 50 IKAA CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12 728334 AEYAHIBCLIJOGR-LQDNNDEMSA-N 444.328 5.020 0 50 IKAA biogenic Cc1ccc(S(=O)(=O)Nc2ccccc2CNc2cccc(Br)c2)cc1 728971 IQEQCWTZFRKCIQ-UHFFFAOYSA-N 431.355 5.170 0 50 IKAA CC(C)(C)[C@H](/C=C/c1ccc(Cl)cc1Cl)NC(=O)C1(N2CCC2=O)CCCCC1 754428 DIJFAXHLNANSKZ-RQMBKDMJSA-N 437.411 5.473 0 50 IKAA Cc1cc(C)c2c(NC(=O)c3ccccc3Cl)c(C(=O)NCc3ccco3)sc2n1 1429255 LJQVKAUERSLQCK-UHFFFAOYSA-N 439.924 5.342 0 50 IKAA CCOC(=O)[C@H](CC)Oc1ccc2c(=O)c(Oc3cc(C)c(Cl)c(C)c3)coc2c1 1775134 QLJAJEGLWNTWDS-SFHVURJKSA-N 430.884 5.576 0 50 IKAA Cc1cc(C)c(NC(=O)COc2ccc(-c3ccccc3)cc2Br)c(Cl)c1 1910510 RQYXXYBFCSDWKJ-UHFFFAOYSA-N 444.756 6.404 0 50 IKAA Cc1ccc(OCc2nc(Cc3ccc(Cl)cc3Cl)no2)c(Br)c1 2330206 OVSZTAKJUBBNLK-UHFFFAOYSA-N 428.113 5.617 0 50 IKAA O=C(c1ccc(CSc2ccc(Cl)cc2)cc1)N1CCN(c2ccc(F)cc2)CC1 2992043 NNBZVKNUZLSFHU-UHFFFAOYSA-N 440.971 5.734 0 50 IKAA Nc1c(C(=O)c2ccc(F)cc2F)sc2nc(C(F)(F)F)cc(-c3cccs3)c12 8450967 YVXVQXOMFZQKDU-UHFFFAOYSA-N 440.418 6.135 0 50 IKAA COc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(F)cc4)=NN23)cc1OC 13382005 IPMDGAWFOPGSPG-YKSBVNFPSA-N 438.886 5.739 0 50 IKAA CCOC(=O)c1c(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)sc(C)c1-c1ccc(Cl)cc1 16226157 TTWQQYPSZKALMY-HZPDHXFCSA-N 447.940 5.159 0 50 IKAA O[C@]1(c2ccccc2)c2cc(Cl)ccc2N=C(c2ccccc2)N1c1ccc(Cl)cc1 34074896 LVCURTBKNKRJPS-AREMUKBSSA-N 445.349 6.785 0 50 IKAA CC(=O)O[C@@]12CC[C@@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@]4(C)CC[C@@H]3[C@@]1(C)CC[C@H](O)C2 257348572 HBEWKQFSPOXTPI-JKBVASRTSA-N 446.716 7.154 0 50 IKAA CSC1=NC2(CCN(C(=O)Nc3cccc(Cl)c3)CC2)N=C1c1ccc(C)cc1 263616335 IDJMNPVUBQZLOI-UHFFFAOYSA-N 426.973 5.237 0 50 IKAA C[C@]12Cc3cnc4c5ccccc5nn4c3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1CC[C@@]2(C)O 334161644 FTUGZSWAYIUGKC-YKOGZTOBSA-N 429.608 5.591 0 50 IKAA COc1ccc([C@@H](C)NC(=O)c2cccnc2Nc2ccc(Cl)c(Cl)c2)cc1OC 1875328901 QQVFCDMMVOPMPL-CYBMUJFWSA-N 446.334 5.640 0 50 IKAA CCC[C@H](CC1CCCCC1)C(=O)NC[C@H]1C[C@H](C)N(c2ccc3c(n2)CCCC3=O)C1 1875337586 AJLLPZFTSDVOFJ-KSEOMHKRSA-N 439.644 5.318 0 50 IKAA COc1cccc([C@@H](C)c2nc(-c3cccc(S(C)(=O)=O)c3)nn2[C@H](C)C(C)(C)C)c1 1875349285 SKBFKTQAGRXXGW-IAGOWNOFSA-N 441.597 5.116 0 50 IKAA Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2ccccc2N2CCOCC2)c1Cl 1065782 JZDQFINJFPZSBD-UHFFFAOYSA-N 443.758 5.118 0 50 IKAA Cc1ccc2c(Cl)c(C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)sc2c1 1116701 HZTWXBJRHPCLJV-UHFFFAOYSA-N 436.967 5.129 0 50 IKAA Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1C 1175116 IHMPAZSZNHGAQR-UHFFFAOYSA-N 428.989 5.472 0 50 IKAA COc1c(Cl)cc(C(=O)Nc2ccc3oc(-c4cccc(C)c4)nc3c2)cc1Cl 1414925 YXWKGGVJQAGLAV-UHFFFAOYSA-N 427.287 6.371 0 50 IKAA COc1ccc(-n2c(SCc3cccc(C)c3)nnc2-c2ccc(C(C)(C)C)cc2)cc1 1765752 DUTWKLDHRHIFKD-UHFFFAOYSA-N 443.616 6.841 0 50 IKAA O=C(CSc1nnc(SCc2ccccc2)s1)Nc1ccccc1C(F)(F)F 1784639 XNPWWIUMCFLXFO-UHFFFAOYSA-N 441.525 5.580 0 50 IKAA CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nc2sc3c(c2c1=O)CCCC3 2427826 PUSREUVYJVCQOX-UHFFFAOYSA-N 448.013 5.049 0 50 IKAA Cc1ccc(C(C)C)c(OCc2nnc(SCc3ccc(Cl)cc3Cl)n2C)c1 2862433 DZAXYBLGECGYSZ-UHFFFAOYSA-N 436.408 6.425 0 50 IKAA Cc1nn(CCCC(=O)Nc2ccccc2C(F)(F)F)c(=O)c2c1sc1ccccc12 8587794 HGIQFZKIOZMFMU-UHFFFAOYSA-N 445.466 5.357 0 50 IKAA CC(=O)c1cccc(CN2CCC[C@H](CCC(=O)Nc3ccc(C(F)(F)F)cc3)C2)c1 12094276 RLVBCFXDOAUZOR-GOSISDBHSA-N 432.486 5.539 0 50 IKAA CC(C)CC(CC(C)C)OB(OC(CC(C)C)CC(C)C)OC(CC(C)C)CC(C)C 169810001 CAITWKMIMWHCLL-UHFFFAOYSA-N 440.562 8.404 0 50 IKAA Cc1cc(=O)c(C2=Nc3cc(C(F)(F)F)ccc3S[C@@H](c3ccc(F)cc3)C2)c(O)o1 198439377 HQDLLRQPXVFALL-LJQANCHMSA-N 449.425 6.170 0 50 IKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2cccc(Cl)c2)cc1 239308986 HCPSIQYAGJBZPL-GMAHTHKFSA-N 425.315 6.244 0 50 IKAA Cc1c(C(=O)N[C@H](C)c2ccc(N3CCCNC3=O)cc2)oc2c1ccc1ccccc12 239761234 CJFLULRJZIXYBT-QGZVFWFLSA-N 427.504 5.305 0 50 IKAA C[C@@H]1CC[C@@H]2[C@H](C)[C@@H]3[C@H](C[C@@H]4[C@@H]5CC=C6C[C@H](O)CC[C@]6(C)[C@@H]5CC[C@]34C)OCN2C1 1772492025 GRMUAQMHJKQVFL-IJHJVVBESA-N 427.673 5.629 0 50 IKAA C[C@H]1CC[C@@H]2[C@H](C)[C@@H]3[C@@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C)OCN2C1 1857624567 GRMUAQMHJKQVFL-LXQAFZLHSA-N 427.673 5.629 0 50 IKAA CC[C@H](NC(=O)Nc1ncc(CCc2ccccc2)s1)c1ncc(-c2ccccc2)[nH]1 1875352921 GGRNGDKUCMLEGZ-FQEVSTJZSA-N 431.565 5.591 0 50 IKAA CN(C)c1cccc(Oc2ccc(-c3noc(-c4ccc5c(c4)CCC[C@@H]5N)n3)cc2)c1 2325821882 JQCQPGBLWWGNLE-DEOSSOPVSA-N 426.520 5.598 0 50 IKAA Cc1cc(C)n(CC(=O)N2c3cc(C)c(C)cc3-c3c(ssc3=S)C2(C)C)n1 841629 XJYGNVQKJPYCGQ-UHFFFAOYSA-N 429.636 5.918 0 50 IKAA Cc1ccc(CN2C(=O)[C@@](O)(CC(=O)c3ccc(C)s3)c3cc(Cl)ccc32)cc1 1070286 SQDZJOOWIRXVTD-HSZRJFAPSA-N 425.937 5.026 0 50 IKAA COc1ccc(CN(CC[C@H](c2ccc(OC)cc2)c2ccccc2OC)C(C)=O)cc1 1117227 VVISYOCMEMQWMU-RUZDIDTESA-N 433.548 5.283 0 50 IKAA Cc1cc(Cl)ccc1NC(=O)CSc1nnc(COc2ccc3c(c2)CCCC3)o1 1154875 ZEBZCTQOPWKMIG-UHFFFAOYSA-N 443.956 5.220 0 50 IKAA Cc1ccc(Nc2nc(-c3ccc(I)cc3)cs2)cc1Cl 2181431 XZTOCQDISRIPOT-UHFFFAOYSA-N 426.710 6.120 0 50 IKAA Cc1ccc(-n2c(SCC(=O)Nc3ccccc3C)nnc2-c2ccc(Cl)cc2)cc1 2259483 QKGGEQBLXJPEHM-UHFFFAOYSA-N 448.979 5.935 0 50 IKAA O=C(O)c1nnn(-c2ccc(Oc3ccc(Cl)cc3Cl)cc2)c1-c1ccccc1 2548178 YTVWMTWDAMIYGL-UHFFFAOYSA-N 426.259 5.732 0 50 IKAA COC(=O)c1c(NC(=O)c2sc3cc(C)ccc3c2Cl)sc2c1CCCCC2 2748646 BTHZOFNVEUTWNT-UHFFFAOYSA-N 433.982 6.232 0 50 IKAA Cc1ccccc1-c1nc2cc(NC(=S)NC(=O)c3cccc4ccccc34)ccc2o1 2810570 LUNWXISLGKFMHI-UHFFFAOYSA-N 437.524 6.083 0 50 IKAA Cc1ccc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc(Cl)c(Cl)c2)cc1 2872144 FFNFZSSTMZHQDB-OAQYLSRUSA-N 436.294 6.158 0 50 IKAA COc1ccc(C2=NN(C(=O)c3ccco3)[C@@H](c3c(F)cccc3Cl)C2)cc1OC 9419100 OQYHKFAWONMHKP-QGZVFWFLSA-N 428.847 5.081 0 50 IKAA COc1ccc(-n2c(SCCC(=O)O)nc(-c3ccccc3)c2-c2ccccc2)cc1 9434349 JMHUNRVQIJJHPT-UHFFFAOYSA-N 430.529 5.782 0 50 IKAA CC(C)N(Cc1cn(Cc2ccccc2)nc1-c1cc2ccccc2o1)Cc1nccn1C 11819599 VTUDDDNJMREVMM-UHFFFAOYSA-N 439.563 5.489 0 50 IKAA Cc1ccc([C@H](Nc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cn1 36444695 UBMMSMSXXPZABH-RUZDIDTESA-N 430.444 6.852 0 50 IKAA CCCCCOc1cc2c(cc1-c1cc(/C=C/C(=O)O)ccc1O)C(C)(C)CCC2(C)C 40423958 APJSHECCIRQQDV-ZRDIBKRKSA-N 436.592 7.075 0 50 IKAA in-vitro COc1ccc(-c2ncc(CN3CCC[C@@H](C(=O)c4cccc(OC(C)C)c4)C3)cn2)cc1 55244712 VZMFWNNLNVCPFU-HSZRJFAPSA-N 445.563 5.034 0 50 IKAA Cc1ccc(N2C(=O)[C@@H]3C(c4ccccc4)(c4ccccc4)[C@@]3(c3ccccc3)C2=O)cc1 100470916 MHIKHQCDLHOZJB-PDDLMNHVSA-N 429.519 5.422 0 50 IKAA Clc1ccc2c(c1)[C@@H]1CC(c3ccccc3)=NN1[C@H](c1ccccc1Br)O2 100702446 UDAWBTGUIFEASQ-UNMCSNQZSA-N 439.740 6.345 0 50 IKAA CCCC[C@H]1C[C@@H]1C(=O)Nc1ccc(Cc2ccc(NC(=O)[C@H]3C[C@H]3CCCC)cc2)cc1 239331280 KKKBEGWHBISOTA-HSWFVFMJSA-N 446.635 6.807 0 50 IKAA O=C(c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Cl)c(Cl)c1)N2)N1CCCC1 866840 YWHZTUSPIXUJAW-UKRRQHHQSA-N 433.261 5.086 0 50 IKAA CCOC(=O)c1ccc(NC(=O)CSc2ncnc3sc(-c4ccccc4)cc23)cc1 957784 KVUDLKWZXPTTDY-UHFFFAOYSA-N 449.557 5.266 0 50 IKAA COc1cccc(OC)c1C(=O)Nc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1 1114484 UPAROXGHLBCGOG-UHFFFAOYSA-N 432.520 5.506 0 50 IKAA COc1ccc(-c2nc3c(c(C)nn3-c3ccccc3)c3cc(OC)c(OC)cc23)cc1 1210420 FKGXYCVCTGOCMQ-UHFFFAOYSA-N 425.488 5.575 0 50 IKAA O=C(CSc1ncnc2sc(-c3ccccc3)cc12)Nc1ccccc1C(F)(F)F 1783382 IKOTYWLXRANRRJ-UHFFFAOYSA-N 445.491 6.108 0 50 IKAA O=C(N[C@H](Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl)c1ccco1 2053451 LYCNQMPGSRAFSQ-LBPRGKRZSA-N 436.044 5.490 0 50 IKAA O=C(NC(=S)Nc1ccc(N2CCCC2)c(Cl)c1)c1ccc(-c2ccccc2)cc1 2126357 UJKAQRVVVJNCFA-UHFFFAOYSA-N 435.980 5.734 0 50 IKAA Cc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)c1C 2260191 ZNOYTCWBOLZXLG-UHFFFAOYSA-N 449.963 5.387 0 50 IKAA Cc1cccc(CSc2nnc(-c3cccnc3)n2-c2ccc(Br)cc2)c1 2261015 BJJFNKFRTAUIPQ-UHFFFAOYSA-N 437.366 5.693 0 50 IKAA Cc1oc2c(cc(O)c3c2c(-c2ccccc2)nn3-c2ccccc2)c1C(=O)c1ccccc1 2269783 LZNODMWWOXWNPF-UHFFFAOYSA-N 444.490 6.684 0 50 IKAA CCc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4cccc(Cl)c4)c3)nc2c1 2982676 GOMOLIWINMCAGE-UHFFFAOYSA-N 435.936 5.837 0 50 IKAA O=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)Nc1ccc2oc(-c3cccnc3)nc2c1 12861313 ZDASJHBLLTZRMG-UHFFFAOYSA-N 446.576 5.309 0 50 IKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC(=O)[C@H]3[C@H]2CC[C@]2(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]32)C1 13298701 PMBSWZWCNKVWLV-OLTZDTAVSA-N 442.684 7.139 0 50 IKAA Cc1nc2cc(NC(=O)[C@@H]3CC34CCN(Cc3cc(F)cc(F)c3)CC4)ccc2s1 14881668 UWXJFYCRZUGVAB-IBGZPJMESA-N 427.520 5.124 0 50 IKAA FC(F)(F)c1cc(C23CC4CC(CC(C4)C2)C3)nc2onc(-c3ccc4c(c3)OCO4)c12 20605278 LXERJSXPEXBOER-UHFFFAOYSA-N 442.437 6.105 0 50 IKAA CCn1nc(C)c(/C=C2\C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2O)c1C 118921912 DGHNSOORNPGMCA-OHQRPKGTSA-N 426.645 5.278 0 50 IKAA CCOc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2ccc(F)cc2)cc1F 1775965029 QPFQWEXSJZXZSS-UHFFFAOYSA-N 433.458 5.146 0 50 IKAA CCOc1ccccc1NC(=O)c1c(NC(=O)c2ccccc2)sc2c1CC[C@H](C)C2 1214959 XYCPDAQFVKWUFK-INIZCTEOSA-N 434.561 5.776 0 50 IKAA Cc1ccccc1OCC(=O)Nc1ccc(NC(=O)c2ccccc2)c(Br)c1 1216318 AZAHTTURNINGDU-UHFFFAOYSA-N 439.309 5.027 0 50 IKAA Cc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)c(C)c1 1476580 OXIDAWWJAKWPHB-UHFFFAOYSA-N 449.967 5.330 0 50 IKAA O=C(COc1ccccc1Br)Nc1ccc(Cl)cc1C(=O)c1ccccc1 1768757 WLJZDAUILRYBJM-UHFFFAOYSA-N 444.712 5.351 0 50 IKAA CCc1ccc(-c2cc(C(=O)Nc3sc(C)cc3C(=O)OC)c3ccccc3n2)s1 2112207 YHSJOZGQHVLMPH-UHFFFAOYSA-N 436.558 5.935 0 50 IKAA Cc1ccc([C@@H]2C3=C(N=C4NC=NN42)c2ccccc2O[C@@H]3c2cccc(Cl)c2)cc1 2542286 GFGLNWAAFCFTFI-DNQXCXABSA-N 426.907 5.453 0 50 IKAA O=C(c1ccc(COc2cccc3ccccc23)o1)N(Cc1ccccc1)Cc1ccccc1 2752729 CDWSVWIKAHONMO-UHFFFAOYSA-N 447.534 6.854 0 50 IKAA O=C(Nc1cc(Cl)ccc1Oc1ccccc1)c1ccccc1I 2872089 OFBQOYCMJLLLAN-UHFFFAOYSA-N 449.675 5.989 0 50 IKAA COc1ccc(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1Br 2980578 ZTIIGPGJQSTUJZ-UHFFFAOYSA-N 442.153 5.748 0 50 IKAA CCCCCC(=O)N[C@@H](Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl 3092405 KUZKGJDZLPDFAX-CYBMUJFWSA-N 440.120 6.164 0 50 IKAA CCc1cccc(C)c1NC(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1 6458776 XZHPLNWZVHTBRB-UHFFFAOYSA-N 427.573 6.345 0 50 IKAA CCOC(=O)c1ccc(/N=c2\oc3c(OC)cccc3cc2-c2nc3ccccc3[nH]2)cc1 8450273 ROHVQLRGFZAKDV-RFBIWTDZSA-N 439.471 5.394 0 50 IKAA O[C@@H](Cn1cnc(-c2ccccc2)c1-c1ccccc1)Cn1c2c(c3ccccc31)CCCC2 15686281 FICWYDDDYLTDOG-DEOSSOPVSA-N 447.582 6.112 0 50 IKAA Clc1ccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2cccc(Cl)c2)cc1 25783838 ODGAOMDKZCQZCD-GOTSBHOMSA-N 447.325 5.798 0 50 IKAA CC(C)[C@H]1CC[C@@H](C)c2c1nn(C(=O)[C@H](C)[C@H](C)Sc1ccccc1)c2-c1ccccc1 252427865 IUEONDMREDACST-IUBSTNSRSA-N 446.660 7.644 0 50 IKAA CC(C)Cc1ccc(S(=O)(=O)NC(=O)c2cc3c(s2)CC[C@@H](C(C)(C)C)C3)cc1 1875343014 CNQVZMBPOMYSRN-GOSISDBHSA-N 433.639 5.216 0 50 IKAA Cc1ccccc1C[C@@H](CO)CN[C@@H](Cc1ccccc1Br)c1ccco1 2325841728 DYRXJSHBWKMABA-GCJKJVERSA-N 428.370 5.075 0 50 IKAA C[C@@H](Oc1ccc(C(=O)NCc2ccccc2)cc1)C(=O)Nc1cc(Cl)ccc1Cl 937768 ZHQDANYITCKMRR-OAHLLOKOSA-N 443.330 5.329 0 50 IKAA CC(C)(C)c1ccc(C(=O)C[C@]2(O)C(=O)N(CCc3ccccc3)c3ccccc32)cc1 990079 WURHLFVVSLUWOO-MUUNZHRXSA-N 427.544 5.034 0 50 IKAA CCOc1ccc(NC(=O)c2cc(-c3ccc(OC)c(OC)c3)nc3ccccc23)cc1 995143 ZCUMYVDMXRCIIH-UHFFFAOYSA-N 428.488 5.570 0 50 IKAA Cc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(C)c3)nc3ccccc3c2=O)cc1 1088248 SFLBPANIEHQUDB-UHFFFAOYSA-N 429.545 5.042 0 50 IKAA Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1 1135993 YWYJNGSDFXUADH-UHFFFAOYSA-N 433.451 5.240 0 50 IKAA CCOc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccccc4F)nc3c2)cc1 1171316 XXLONSFCGXAUJI-UHFFFAOYSA-N 435.480 5.159 0 50 IKAA COc1ccc(Cl)cc1C(=O)Nc1cc(-c2nc3ccccc3s2)ccc1Cl 2056952 HTBGKSKKAFYRBH-UHFFFAOYSA-N 429.328 6.531 0 50 IKAA Cc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccccc2F)N2NC=NC2=N3)cc1 2252816 ONCNOMCVRTYXEL-DNQXCXABSA-N 444.897 5.592 0 50 IKAA Cc1ccc(-c2nc(NC(=O)c3cccc(COc4ccc(Cl)cc4)c3)sc2C)cc1 2755235 CROJSTLQSWCKRN-UHFFFAOYSA-N 448.975 6.912 0 50 IKAA CCOc1ccc(-c2cc(C(=O)Nc3nc4ccc(C)cc4s3)c3ccccc3n2)cc1 2922130 VWGKHXKYRYWMLQ-UHFFFAOYSA-N 439.540 6.471 0 50 IKAA C[C@@H](Sc1nc(-c2ccc(F)cc2)cs1)C(=O)NC(c1ccccc1)c1ccccc1 3003652 AKDODZURICGQTB-QGZVFWFLSA-N 448.588 6.336 0 50 IKAA O=C(Nc1ccccc1-c1ccccc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 6270627 HIDXZLMOXHHXTB-UHFFFAOYSA-N 428.513 5.407 0 50 IKAA CC[C@H](NC(=O)c1cc(-c2cccnc2)nc2ccc(Br)cc12)c1ccccc1 6390248 ZGAQFJOJMDSAJC-NRFANRHFSA-N 446.348 5.940 0 50 IKAA COc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 7060059 CFFDPDSOSCFBFQ-GMAHTHKFSA-N 425.315 6.244 0 50 IKAA CCO[C@H](c1ccccc1)c1ccc2c(c1)CN(Cc1coc3ccccc3c1=O)CCO2 12157420 BOGIDVRUEYXLIJ-MUUNZHRXSA-N 441.527 5.314 0 50 IKAA COc1cc(OC)c(C(=O)Nc2ccc(Sc3ccccn3)c(Cl)c2)cc1OC 12418187 DBQYIMZZSUDNET-UHFFFAOYSA-N 430.913 5.164 0 50 IKAA Cc1c(C(=O)N(C)[C@H](C)c2nccs2)sc2ncnc(NCCC3=CCCCC3)c12 15002557 AQMMZZNRYNZVNM-OAHLLOKOSA-N 441.626 5.592 0 50 IKAA FC(F)(F)c1cccc(Cc2noc(CN3CCCC[C@H]3CCc3ccccn3)n2)c1 15064454 FYGPCVMMIZSISI-FQEVSTJZSA-N 430.474 5.062 0 50 IKAA COc1ccccc1OCCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 20118556 LIVWJOWBAOASLL-UHFFFAOYSA-N 430.592 5.261 0 50 IKAA Cc1nn(CC(=O)Nc2c(Cl)cccc2Cl)c2nc(C3CC3)cc(C(F)(F)F)c12 20602535 NKXLVOJHSKWVMB-UHFFFAOYSA-N 443.256 5.581 0 50 IKAA CCC[C@@H]1Oc2c(Cl)cc(Cl)cc2[C@H]2CC(c3ccc(Br)cc3)=NN12 25558657 ICVHYTCZBQRDJR-MSOLQXFVSA-N 440.168 6.426 0 50 IKAA CC(C)CCn1c(=O)c(C(=O)Nc2nc3ccc(Cl)cc3s2)c(O)c2ccccc21 100658485 DUNMMHSMTZUYGL-UHFFFAOYSA-N 441.940 5.269 0 50 IKAA O=C(c1ccccc1Cl)N1N=C(c2ccco2)C[C@H]1c1cccc(Br)c1 225516514 HGZQFDFGKCMTFE-SFHVURJKSA-N 429.701 5.687 0 50 IKAA O=c1c(Cl)c(N2CCCC[C@H]2c2ccccc2)cnn1-c1ccc(C(F)(F)F)cn1 252569072 VWXSIACNOQOXEB-INIZCTEOSA-N 434.849 5.031 0 50 IKAA COc1ccc([C@@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4CCC(C)C)cc1 409415707 ZJOCWQYDUULTPV-DEOSSOPVSA-N 443.547 5.546 0 50 IKAA O=C(COc1ccc2ccccc2c1Br)Nc1cc(Cl)cc(Cl)c1 1087132 PARSWLVDRQDMMQ-UHFFFAOYSA-N 425.109 5.927 0 50 IKAA CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3Br)C(=O)[C@H]12 1225938 FJFADLXKPKKGLD-LQDNNDEMSA-N 444.328 5.020 0 50 IKAA biogenic COc1cccc(OC)c1C(=O)Oc1ccc2c(=O)c(-c3ccccc3Cl)coc2c1 1770878 LMJGXQXJIDWVLE-UHFFFAOYSA-N 436.847 5.350 0 50 IKAA biogenic CC(C)(C)OC(=O)N[C@H](CO)Cc1ccc(OCc2c(Cl)cccc2Cl)cc1 2560057 NQVVUJZJBKATBB-HNNXBMFYSA-N 426.340 5.001 0 50 IKAA Cc1ccc(NC(=O)c2cc(NC(=O)c3ccccc3)ccc2N2CCCCC2)cc1Cl 2815295 RPGRMFBILBYEEP-UHFFFAOYSA-N 447.966 6.143 0 50 IKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2OC32CCCCC2)cc1 6924956 FNUZRTUZQWTLEY-FQEVSTJZSA-N 427.342 5.662 0 50 IKAA Clc1ccccc1[C@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3cccs3)=NN21 9424687 PAAZRULKKFCYNS-FXAWDEMLSA-N 445.769 6.406 0 50 IKAA CC(C)Oc1ccc(CN2CCC(C(=O)Nc3cccc(-c4cscn4)c3)CC2)cc1 12453914 NXBQXRRKAAHBHZ-UHFFFAOYSA-N 435.593 5.448 0 50 IKAA COc1ccc(CN(Cc2ccncc2)C(=O)c2[nH]c3ccc(Cl)cc3c2C)cc1OC 14980944 DRQOHHVVMHZSKM-UHFFFAOYSA-N 449.938 5.385 0 50 IKAA CCCOc1c(Cl)cc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1Cl 16347159 GVOWAMXAIRRVAU-UHFFFAOYSA-N 427.353 5.074 0 50 IKAA COc1ccc(CN2CCc3cc(OC)c(OC)cc3[C@H]2c2cccc(Cl)c2)cc1O 16672187 VFLPLVCTYRBKSG-RUZDIDTESA-N 439.939 5.219 0 50 IKAA c1ccc2c(Nc3ccc(-c4ccc(Nc5cccc6ccccc56)cc4)cc3)cccc2c1 16697801 SZDXPEWZZGNIBB-UHFFFAOYSA-N 436.558 9.147 0 50 IKAA in-vitro CC(=O)c1cccc(NC(=O)CSc2nnc(-c3csc(C)c3C)n2C(C)C)c1 17096115 XMPPYJYOBDJFQC-UHFFFAOYSA-N 428.583 5.138 0 50 IKAA O=c1[nH]c(=S)n(C2CCCC2)c2nc(C34CC5CC(CC(C5)C3)C4)cc(C(F)F)c12 20615209 XYYZATNNKVWEBI-UHFFFAOYSA-N 431.552 5.975 0 50 IKAA c1cncc(CN(Cc2ccc3nsnc3c2)C[C@@H]2CCCN(C3CCCCC3)C2)c1 55244265 NBQHOPFGTVKGHR-QFIPXVFZSA-N 435.641 5.133 0 50 IKAA CCOc1ccc([C@]23Oc4ccccc4[C@H](c4ccc(F)cc4)[C@H]2C3(Cl)Cl)cc1 239121288 JQJMUQPBYFANTJ-ZRBLBEILSA-N 429.318 6.448 0 50 IKAA CCOc1ccc(C2=NN3[C@@H](C2)c2cccc(OCC)c2O[C@H]3c2cccc(F)c2)cc1 248380948 RQZYOSJDZGDWNG-OZXSUGGESA-N 432.495 5.865 0 50 IKAA O=C(C[C@H]1C=CCC1)N(C[C@@H]1CCCO1)c1nc(-c2ccc(Br)cc2)cs1 499130967 NZZPSGNAONLDMW-YJBOKZPZSA-N 447.398 5.441 0 50 IKAA CC(=O)c1cccc(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccc(C)cc4)nc23)c1 848688 FPBROCOHBNKMAK-UHFFFAOYSA-N 438.409 5.178 0 50 IKAA CCN(CC)C(=S)Sc1nc(Nc2ccc(F)cc2)nc(Nc2ccc(F)cc2)n1 1111736 SORHBTUNKWEWHQ-UHFFFAOYSA-N 446.552 5.356 0 50 IKAA O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1c1ccc(-c2ccccc2)cc1 1214777 SEXLYWQKHFRDOA-PAIGMYNKSA-N 427.503 5.750 0 50 IKAA COc1ccc(C2=NN(C(=O)c3ccc(Br)o3)[C@@H](c3ccc(C)cc3)C2)cc1 1251784 YIEMXTVUEZVCND-LJQANCHMSA-N 439.309 5.351 0 50 IKAA CCOC(=O)c1cc(Oc2nnc(-c3ccccc3)c3ccccc23)cc(C(=O)OCC)c1 1801654 OXEUWXVIGYAZRD-UHFFFAOYSA-N 442.471 5.443 0 50 IKAA Cc1c(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4o3)c(O)c2)oc2ccccc12 2222862 DVMARAUPCMXWAQ-UHFFFAOYSA-N 443.484 5.382 0 50 IKAA CCCOc1c(I)cc(CNc2cccc(Cl)c2)cc1OC 2866433 SFRLPQZOUVGYJB-UHFFFAOYSA-N 431.701 5.354 0 50 IKAA O=C(Nc1ccccc1C(F)(F)F)c1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)o1 2876420 WIFOPGMEFNYPHF-UHFFFAOYSA-N 433.735 6.890 0 50 IKAA Cc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4o3)ccc2Cl)cc1C 2979438 DQXPWNJTNTZYAE-UHFFFAOYSA-N 435.936 5.892 0 50 IKAA Cc1ccc2c(nc3s/c(=C\c4ccc(-c5cccc(C(F)(F)F)c5)o4)c(=O)n32)c1C 6459877 VKVMKKPBXZDVIP-ODLFYWEKSA-N 440.446 5.353 0 50 IKAA Cc1ccc2nc(-c3cccs3)c(CN(CCCN3CCCC3=O)C(=O)C(C)C)cc2c1 12151723 PDNHXYFHKGIRFW-UHFFFAOYSA-N 449.620 5.269 0 50 IKAA CN(C(=O)CC[C@H]1CN(Cc2ccc3ccccc3c2)CC[C@H]1N(C)C)C1CCCCC1 12217860 KPNPGTUYTNUBSP-AHKZPQOWSA-N 435.656 5.163 0 50 IKAA CC(=O)c1cc(C(=O)N2CCC[C@H](C(=O)c3ccc(-c4ccccc4)c(F)c3)C2)cs1 12758708 ZWHARZDDNQWCCM-IBGZPJMESA-N 435.520 5.492 0 50 IKAA Cc1cccc(C)c1-n1nnnc1[C@@H](C(C)C)N(Cc1ccccc1)Cc1ccccc1 55442321 DMEMYLLRKCXLBX-RUZDIDTESA-N 425.580 5.679 0 50 IKAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Oc1ccccc1C(=O)Nc1ccccc1 90623522 GTFSGUOMYYQTPE-AWEZNQCLSA-N 430.287 5.619 0 50 IKAA Cc1cccc(N2C(=O)[C@H]3[C@@H](c4cccc5ccccc45)N(c4ccccc4)O[C@H]3C2=O)c1 229953233 VCKMBHWNGBOGEH-JIMJEQGWSA-N 434.495 5.199 0 50 IKAA O=C1O[C@H]2C[C@H]3C[C@@H]2[C@H]1[C@@H]3C(=O)Nc1ccc(Oc2ccc(-c3ccccc3)cc2)cc1 245242209 JTXSKGZAHCUCJH-DNRDUGLCSA-N 425.484 5.282 0 50 IKAA COC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H]([C@@H](C)CCCC(C)C)[C@]4(C)CC[C@H]32)C1 256980734 WHMGDIMLSAAHJQ-HHBDIPANSA-N 444.700 8.179 0 50 IKAA CCOc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)/C=C/c2cccs2)cc1F 1775965220 NLWBTYURZUGPIT-ACCUITESSA-N 447.535 5.468 0 50 IKAA CCC(CC)(CC)C(=O)N1CCC(C2CCN(c3ncnc(Cl)c3C(C)C)CC2)CC1 1875338300 SHTNCDDGPQWYBX-UHFFFAOYSA-N 449.083 5.925 0 50 IKAA O=C(Cc1cc2c(ccc3ccccc32)o1)OCc1cc(-c2ccc3c(c2)OCCO3)on1 2325852489 HWOMZEACCCMXJF-UHFFFAOYSA-N 441.439 5.298 0 50 IKAA Cc1ccc2nc(-c3ccc(NC(=O)c4nn(C)cc4Br)cc3)sc2c1 656895 VILOYWORPKVFDM-UHFFFAOYSA-N 427.327 5.020 0 50 IKAA Cc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1NC(=O)Nc1ccc(Cl)cc1 754643 BOKXLFRFSYDESC-UHFFFAOYSA-N 429.307 6.590 0 50 IKAA CCOc1ccc(C(=O)Nc2cc3nn(-c4ccc(OC)cc4)nc3cc2C)cc1Cl 1168180 MZQCTYDKWZFQRD-UHFFFAOYSA-N 436.899 5.042 0 50 IKAA COC(=O)c1c(NC(=O)c2cc3ccccc3oc2=O)sc2c1CC[C@@H](C(C)(C)C)C2 1953193 LDVAQCDALLUJMW-CQSZACIVSA-N 439.533 5.044 0 50 IKAA O=C(CCCOc1ccc(Cl)cc1Cl)Nc1cc(C(F)(F)F)ccc1Cl 2494374 RVAJUBYFJPAHKA-UHFFFAOYSA-N 426.649 6.463 0 50 IKAA COc1ccccc1NC(=O)Nc1nnc(SCc2ccc(Cl)cc2Cl)s1 2978329 DDYKPOXUEHQAPI-UHFFFAOYSA-N 441.365 5.790 0 50 IKAA O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1 4614227 ATKNVUSHNWFSMJ-UHFFFAOYSA-N 432.608 5.084 0 50 IKAA 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444.575 5.144 0 50 IKAA Cc1cc(C)cc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2cccc(C)c2)c1 220969291 ODBILDFODUXGKA-UHFFFAOYSA-N 428.561 5.590 0 50 IKAA CCn1nc(C)c(/C=C2/C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2O)c1C 1857741736 DGHNSOORNPGMCA-RAQFSVRTSA-N 426.645 5.278 0 50 IKAA Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc(Br)cc1F 1188114 DFJFDYROZJHKNA-UHFFFAOYSA-N 444.087 6.111 0 50 IKAA Cc1ccc([C@@H](CC(=O)c2ccc(Br)cc2)[C@H]2CCCCCCC2=O)cc1 2546820 NBFXIWLPQNJIRE-FGZHOGPDSA-N 427.382 6.654 0 50 IKAA O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)c1ccc(Cl)cc1Cl 2597974 ZJJZXYXUPCCGMW-UHFFFAOYSA-N 441.339 5.668 0 50 IKAA O=C(NC(=S)Nc1ccc(O)c(-c2nc3ccccc3s2)c1)c1ccccc1Cl 2981934 SJKKJKKMPAOWNP-UHFFFAOYSA-N 439.949 5.449 0 50 IKAA CCCc1sc(NC(=O)c2cc(OC)c(OC)c(OC)c2)nc1-c1cc(C)ccc1C 2981936 KSHBBJYNQODYMN-UHFFFAOYSA-N 440.565 5.658 0 50 IKAA Cc1c2c(n(Cc3ccccc3)c1-c1ccccc1)[C@H](c1ccccc1)Oc1ccccc1-2 3185617 UYBHKCAWYYCSRE-HKBQPEDESA-N 427.547 7.661 0 50 IKAA O[C@@H](Cn1cnc(-c2ccccc2)c1-c1ccccc1)Cn1c2ccccc2c2ccccc21 3832881 IMXAMQHNOFGLIC-DEOSSOPVSA-N 443.550 6.386 0 50 IKAA Cc1cc(N2CCC(C)CC2)nc2ccc(NC(=O)Cc3c(F)cccc3Cl)cc12 8591636 ZGIIQVPZXOERSB-UHFFFAOYSA-N 425.935 5.753 0 50 IKAA COc1ccccc1-n1c(/C=C/c2cc(Br)ccc2O)nc2ccccc2c1=O 8951220 JECXZDRPUNBRON-JLHYYAGUSA-N 449.304 5.033 0 50 IKAA COc1ccc(-c2ccccc2NC(=O)[C@@H]2CCCN(Cc3cc(F)cc(F)c3)C2)cc1 11703885 FAEQBDQAOFCDFX-HXUWFJFHSA-N 436.502 5.491 0 50 IKAA O=C(Nc1ccccc1)[C@@H]1CC12CCN(C(=O)c1cccc(-c3ccccc3F)c1)CC2 12329995 YNCWGJNMENRFKL-QHCPKHFHSA-N 428.507 5.374 0 50 IKAA CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN([C@@H](C)Cc2cc(C)ccn2)CC1 15072905 CJJJPTQWCVUPDN-IBGZPJMESA-N 448.529 5.228 0 50 IKAA Cc1cc(C)cc(OCCOc2c(Cl)cc(Cl)cc2/C=C2\SC(=N)NC2=O)c1 15800391 OJDGKHOAYVRRKV-MFOYZWKCSA-N 437.348 5.207 0 50 IKAA Clc1cccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4cccs4)=NN32)c1 19893586 CEPQOTUQUFOCSG-FXAWDEMLSA-N 435.763 6.951 0 50 IKAA O=C(c1ccc(Cl)cc1)[C@H]1Oc2ccccc2[C@H]2CC(c3ccc4ccccc4c3)=NN12 25576696 RPOQKDRVSTUDGM-SHQCIBLASA-N 438.914 6.246 0 50 IKAA Clc1cccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)c1 25577519 WHRLBIAQBSSTIG-AHWVRZQESA-N 445.349 7.389 0 50 IKAA Cc1ccc([C@@H]2CC(c3cccs3)=NN2c2nc(-c3ccc(Cl)cc3)cs2)cc1 28064608 YBUJFCSSQSKNMT-NRFANRHFSA-N 436.005 7.189 0 50 IKAA C[C@@H](NC(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1)c1ccccc1 2325861014 CFAIHIHGPVQSAK-LJQANCHMSA-N 433.515 5.033 0 50 IKAA CC(C)c1ccc(S(=O)(=O)Nc2nc([C@H]3CCC[C@H](C(F)(F)F)C3)cs2)cc1 2325867408 VHWAYXCQXSZWMY-GJZGRUSLSA-N 432.533 5.903 0 50 IKAA O=S(=O)(Cc1ccccc1)c1nc2ccccc2n1Cc1ccc(Cl)c(Cl)c1 727281 OTUQZQSOXJZLJG-UHFFFAOYSA-N 431.344 5.365 0 50 IKAA OC(c1ccccc1)(c1ccccc1)C1CCN(C(=S)Nc2ccc(Cl)cc2)CC1 1073387 INFWJWCGXBZJEV-UHFFFAOYSA-N 437.008 5.685 0 50 IKAA Cc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cc5ccccc5o4)cc3)nc2c1 1178911 DVSNRLRNAZJWGM-UHFFFAOYSA-N 427.485 5.676 0 50 IKAA Cc1ccc(S(=O)(=O)c2nc(/C=C3/N(C)c4ccccc4C3(C)C)sc2Cl)cc1 2061462 ZYBOPWZPJIHJQS-QGOAFFKASA-N 445.009 5.706 0 50 IKAA O=C(N[C@@]1(C(Cl)(Cl)Cl)Oc2ccc(Cl)cc2O1)Sc1ccccc1 2689711 QXWJPVAHAPYZGN-HNNXBMFYSA-N 425.120 5.637 0 50 IKAA CCOc1ccc(-c2cc(C(=O)N3CCCC3)c3cc(Br)ccc3n2)cc1 2767277 ODICKYPJIFAVSC-UHFFFAOYSA-N 425.326 5.299 0 50 IKAA CC(=O)c1ccc(N2CCN(C(=O)c3cc(-c4cccs4)nc4ccccc34)CC2)cc1 2867682 QESYZZIBQDTDIE-UHFFFAOYSA-N 441.556 5.128 0 50 IKAA O=C(Nc1ccc(O)cc1)c1ccc2c(c1)C(=O)N(c1ccccc1-c1ccccc1)C2=O 2940965 HIVKFWAZTGFBSK-UHFFFAOYSA-N 434.451 5.112 0 50 IKAA O=C(COc1cc(Cl)c(Cl)cc1Cl)Nc1ccc(Br)cc1F 2970288 UUICEKKGURMHCQ-UHFFFAOYSA-N 427.484 5.566 0 50 IKAA COc1ccc2nc(C)cc(Nc3ccc(Oc4ccc(Cl)cc4)c(Cl)c3)c2c1 8926215 NUGRITYIZUXWRQ-UHFFFAOYSA-N 425.315 7.395 0 50 IKAA COc1cccc(-c2ccc(NC(=O)[C@@H]3CCCN(Cc4cc(C(C)C)[nH]n4)C3)cc2)c1 11664567 ZYGZIPWXWYBMPX-OAQYLSRUSA-N 432.568 5.059 0 50 IKAA O=C(CC[C@H]1CCCN(CC2=Cc3cc(Cl)ccc3OC2)C1)Nc1ccccc1F 12576141 XRPIKODRNMGXSO-QGZVFWFLSA-N 428.935 5.386 0 50 IKAA C[C@H](CNC(=O)/C=C/c1cccc(F)c1)Oc1cccc(CN(C)Cc2ccsc2)c1 14882069 RNXSNZJJWZOFJH-JBVUFVISSA-N 438.568 5.116 0 50 IKAA Fc1ccc(CSCc2nnc(S)n2-c2cc(Cl)cc(Cl)c2)c(Cl)c1 17099205 HHUFQEWAPZQZJH-UHFFFAOYSA-N 434.776 6.089 0 50 IKAA c1ccc(C(c2ccccc2)c2noc(CN3CCC[C@H](c4nc5ccccc5[nH]4)C3)n2)cc1 39490092 MVCCTTGYQJQMBG-QFIPXVFZSA-N 449.558 5.506 0 50 IKAA O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccccc3)[C@H]2C(=O)N1c1ccc(Cl)cc1Cl 239274927 AYMQJCUBXGBAEU-NJDAHSKKSA-N 439.298 5.045 0 50 IKAA O=C1C[C@H](c2cc(F)c(F)c(F)c2)c2c(ccc(C(=O)c3ccc(Cl)cc3)c2O)O1 409415511 MUACLNYDJVTGNH-CQSZACIVSA-N 432.781 5.135 0 50 IKAA O=C(NC[C@H](c1ccc(Cl)cc1)N1CCCCC1)c1cc(-c2ccc(F)cc2)on1 1775975252 GEHFVOGUNCKKJM-OAQYLSRUSA-N 427.907 5.091 0 50 IKAA Cc1ccc(C)c(OCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)c1C 951220 IVMMHNVNUMHHKE-UHFFFAOYSA-N 431.355 5.515 0 50 IKAA Cc1ccc2nc(-c3ccc(Cl)c(NC(=S)NC(=O)c4ccccc4C)c3)oc2c1 2052366 DNFDYNSTOTXQHT-UHFFFAOYSA-N 435.936 5.892 0 50 IKAA Cc1ccc(NC(=O)c2c(NC(=O)c3ccccc3Cl)sc3c2CCCCC3)cc1 2062103 AYDZRJDTUXVMKJ-UHFFFAOYSA-N 438.980 6.483 0 50 IKAA COc1ccc(-c2cc(C(=O)O[C@H](C)C(=O)c3ccccc3)c3cc(C)ccc3n2)cc1 2079435 WBBUVCWVLXMXTK-GOSISDBHSA-N 425.484 5.647 0 50 IKAA CCn1c(SCc2ccc(Br)cc2)nc2sc3c(c2c1=O)CCCC3 2358439 SASNIDMHXDZVDT-UHFFFAOYSA-N 435.412 5.412 0 50 IKAA c1ccc(CSc2nnc(COc3cccc4ccccc34)n2Cc2ccccc2)cc1 2860875 RLQOPJULTOCNJH-UHFFFAOYSA-N 437.568 6.351 0 50 IKAA CC(=O)N[C@H](c1ccc(C)cc1)c1c(OC(=O)COc2ccccc2)ccc2ccccc12 2864986 LNMFPPIYRDOKQV-MUUNZHRXSA-N 439.511 5.358 0 50 IKAA CCOc1ccc(-n2cc(-c3ccccc3)c3c(NCCc4ccccc4)ncnc32)cc1 2974799 OUICTWJDDDSLHH-UHFFFAOYSA-N 434.543 6.141 0 50 IKAA O=C(c1nc(O)nc2ccccc12)N1CCc2c([nH]c3ccccc23)[C@H]1C1CCCCC1 11713006 OCVGWHKWZJJCSL-XMMPIXPASA-N 426.520 5.137 0 50 IKAA Cc1csc(CNC(=O)c2sc3ncnc(N[C@@H]4CCCc5ccccc54)c3c2C)n1 11909431 AGDNADOSKKQCIX-QGZVFWFLSA-N 449.605 5.184 0 50 IKAA CCOc1ccccc1CN1CCC[C@@H](CCC(=O)Nc2cc(Cl)ccc2OC)C1 12302535 FGFHQTRMJQCAIR-SFHVURJKSA-N 430.976 5.378 0 50 IKAA CC(=O)c1cc(CN(CC2CCN(Cc3ccccc3C)CC2)C[C@H]2CCCO2)cs1 12583045 IAPZJIILFPEKBP-RUZDIDTESA-N 440.653 5.152 0 50 IKAA Cc1oc(-c2cc(F)ccc2F)nc1CN1CCCC[C@H]1c1nc2cc(F)ccc2[nH]1 15067376 WUVLWZSMCKNNJN-NRFANRHFSA-N 426.442 5.671 0 50 IKAA Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CN(C)Cc1nc(-c2ccccc2)no1 19300412 KNAOIFZVDNQMRY-UHFFFAOYSA-N 428.414 5.351 0 50 IKAA COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)N(Cc1ccccc1Cl)CC2 19732688 SUCIBFHFRUYLOB-DEOSSOPVSA-N 428.359 6.158 0 50 IKAA COc1cc(-c2nc3ccccc3s2)cc2c1OCCN(Cc1cc3ccccc3[nH]1)C2 55108914 ATAGZTUFSZHKHG-UHFFFAOYSA-N 441.556 5.848 0 50 IKAA O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1cccc(Cl)c1Cl 55529436 YQEXLKIGYORUTC-UHFFFAOYSA-N 440.374 5.568 0 50 IKAA Cc1cc(I)ccc1-c1ccc(I)cc1C 64220097 WHFMNDMHTIOIMS-UHFFFAOYSA-N 434.058 5.180 0 50 IKAA biogenic,in-vitro O=C(N[C@@H](CCSc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 165235750 KKSSHHRMNCCKHN-QHCPKHFHSA-N 433.529 5.161 0 50 IKAA CCOc1ccc([C@@H]2C[C@H]2C(=O)NCc2ccc(OCc3ccccc3F)c(OC)c2)cc1 1775964909 KZNLBLIXSIQQDL-XZOQPEGZSA-N 449.522 5.232 0 50 IKAA O=C(c1ccc(F)cc1)c1oc2ccccc2c1NC(=O)[C@H]1C[C@H]1c1ccc(Cl)cc1 1775978126 ZYIUEJKNDVJMKQ-PMACEKPBSA-N 433.866 6.199 0 50 IKAA CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)c1cccs1 709063 MHRZUWVNQGMNLE-UHFFFAOYSA-N 436.352 5.668 0 50 IKAA CCOc1ccc(NC(=O)c2c(NC(=O)c3cccs3)sc3c2CC[C@H](C)C3)cc1 1081628 IIMLRLPKNPQVKJ-AWEZNQCLSA-N 440.590 5.838 0 50 IKAA CCCN(CCC)S(=O)(=O)c1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1 1115173 QMJYVBJGQPPCHL-UHFFFAOYSA-N 436.577 5.417 0 50 IKAA O=S(=O)(Nc1ccc2oc(-c3cccc(Br)c3)nc2c1)c1ccccc1 1185965 QTEIEMMNGHPESY-UHFFFAOYSA-N 429.295 5.058 0 50 IKAA CC1=CC[C@H]([C@H]2Nc3ccccc3-c3nnc(SCc4ccc(C)cc4)nc3O2)CC1 2094719 DMENWUIQWGEJBB-CVDCTZTESA-N 430.577 6.016 0 50 IKAA O=C(NC(=S)Nc1ccc(Cl)cc1-c1nc2ccccc2s1)c1ccc(F)cc1 2851847 FFTXENFLCGDHPC-UHFFFAOYSA-N 441.940 5.883 0 50 IKAA O=C(NC1CCC(CC2CCC(NC(=O)c3cccs3)CC2)CC1)c1cccs1 2900879 KXANFNUAPLRRDU-UHFFFAOYSA-N 430.639 5.477 0 50 IKAA COc1c(Cl)cc(C(=O)Nc2cccc(-c3nc4ccccc4s3)c2C)cc1Cl 2982936 CFBDXJBKBBUWAW-UHFFFAOYSA-N 443.355 6.839 0 50 IKAA CC[C@]1(C)C[C@](CCNC(=O)c2ccc(OC(C)(C)C)cc2)(c2ccc(F)cc2)CCO1 9327350 RIBIQRJPMSFPRS-KAYWLYCHSA-N 441.587 6.040 0 50 IKAA COc1cc(/C=C2/N=C(c3ccc(C)cc3)OC2=O)ccc1OC(=O)c1ccc(Cl)cc1 15277438 XNNWAKOXNSZWDS-DEDYPNTBSA-N 447.874 5.221 0 50 IKAA Fc1ccc(-n2cc(CN3CCC[C@H](c4[nH]ncc4-c4c(F)cccc4F)C3)cn2)cc1 19794968 CLJRWMKVSMLGHD-KRWDZBQOSA-N 437.469 5.059 0 50 IKAA CCCCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=N)NC2=O)cc1 35239613 ZPAJZSLBLJWOOH-CJLVFECKSA-N 446.576 5.637 0 50 IKAA Fc1ccccc1-n1ncc2c1CCC[C@H]2NCc1cnc(-c2ccc(Cl)cc2)nc1 55169090 PBIADAVZTQASDT-OAQYLSRUSA-N 433.918 5.289 0 50 IKAA O=C1c2ccccc2[C@]2(O)[C@@H]1[C@H](c1ccccc1)[C@@H](c1ccccc1)[C@@]2(O)c1ccccc1 148922614 XIHNGQBYDVKORK-RSJRRIQVSA-N 432.519 5.156 0 50 IKAA CC(=O)N1N=C(c2c(O)nc3cc(C)ccc3c2-c2ccccc2)C[C@@H]1c1cccc(F)c1 170620061 QUZYNFWWWOMOLZ-XMMPIXPASA-N 439.490 5.753 0 50 IKAA CN(C)[C@H](c1nc(-c2ccc(Oc3ncc(C(F)(F)F)cc3Cl)cc2)no1)C1CC1 252498728 RJSRWUXCFLEYHS-INIZCTEOSA-N 438.837 5.609 0 50 IKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CC5(CC[C@]4(C)[C@H]3CC[C@@]12C)OCCO5 257347616 NCAQEOULCQQMGY-JPNMGIMYSA-N 430.717 7.851 0 50 IKAA CC(=O)O[C@@H]1CC[C@@H]2CC[C@@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@]4(C)CC[C@H]3[C@]2(C)[C@H]1O 257349618 PJMRSXHCPMQGJA-NSECNELISA-N 446.716 7.010 0 50 IKAA C[C@@H]1N(c2nnc(-c3cccc4ccccc34)n2C[C@H]2CCCCO2)CCC12CCOCC2 461884130 YJOAAXCKPXLJIK-RBBKRZOGSA-N 446.595 5.063 0 50 IKAA CC[C@@H](Sc1nnc2c3ccccc3n(C)c2n1)C(=O)Nc1cccc2ccccc12 707257 AVFIXCLWHGQPEN-HXUWFJFHSA-N 427.533 5.179 0 50 IKAA O=C(Nc1ccc(Cl)cc1)c1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1Cl 847728 BYQVQWDBWVSLOE-UHFFFAOYSA-N 439.295 5.186 0 50 IKAA Cc1onc(-c2ccccc2Cl)c1C(=O)NC(=S)Nc1ccccc1C(F)(F)F 1157235 HNKMQRZEDHYKBT-UHFFFAOYSA-N 439.846 5.449 0 50 IKAA CC(C)(C)c1cc(Br)ccc1OCC(=O)Nc1ccccc1C(F)(F)F 1771569 GPBZFZRGCGCTIQ-UHFFFAOYSA-N 430.264 5.783 0 50 IKAA CCOC(=O)c1c(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)sc2c1CCCC2 1886782 PGIJOBUHLUHZFE-NSHDSACASA-N 442.364 5.516 0 50 IKAA O=C(NCCCCc1ccccc1)c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12 2081985 IKXJEHSUSOICGM-UHFFFAOYSA-N 449.381 6.961 0 50 IKAA COc1ccc(-c2nc3ccccc3o2)cc1NC(=O)c1c(F)c(F)c(F)c(F)c1F 2845914 OSCZZAXREUCNJR-UHFFFAOYSA-N 434.320 5.451 0 50 IKAA COc1ccc(-c2csc(NC(=S)NC(=O)c3ccc(C(C)C)cc3)n2)cc1OC 9012656 MOWUNLOKPNZFFB-UHFFFAOYSA-N 441.578 5.078 0 50 IKAA O=C(C(c1ccccc1)c1ccccc1)N(Cc1ccc(OCC2CCC2)cc1)C1CC1 12219186 XDGQGYWTRPUEIU-UHFFFAOYSA-N 425.572 6.189 0 50 IKAA CC(=O)c1cccc(Nc2nc3cc(Cl)c(Cl)cc3nc2-n2nc(C)cc2C)c1 12446060 JSZDWONTUGILGY-UHFFFAOYSA-N 426.307 5.685 0 50 IKAA COc1cc(Cl)c(CN2CCC[C@H](c3[nH]ncc3-c3c(F)cccc3F)C2)cc1OC 20351161 ATTHSMBIXSOKOI-AWEZNQCLSA-N 447.913 5.405 0 50 IKAA CCc1ccc(-c2cc(C(F)F)c3c(=O)[nH]c(=S)n(-c4ccccc4OC)c3n2)cc1 20602921 JUHVWVJHEMMJCB-UHFFFAOYSA-N 439.487 5.619 0 50 IKAA O=[N+]([O-])c1ccc(-c2cc(-c3ccc([N+](=O)[O-])cc3)nc(-c3ccc([N+](=O)[O-])cc3)c2)cc1 220561866 RVVFDUUDCPTMMC-UHFFFAOYSA-N 442.387 5.807 0 50 IKAA Cc1c(OCc2ccccc2F)c(-c2ccno2)cc2c(-c3ccccc3)cc(=O)oc12 828414792 ZOCAEGNOFOJRQD-UHFFFAOYSA-N 427.431 6.142 0 50 IKAA CC(C)c1cnc(Cl)nc1N1C[C@H]2CCC[C@@H](NC(=O)[C@@H]3C[C@@H](C)C[C@@H](C)C3)[C@H]2C1 1875338198 PNUCWJWJIOUNBA-YNJLUXMJSA-N 433.040 5.047 0 50 IKAA C[C@H]1C[C@H](N(C(=O)c2ccco2)c2ccccc2)c2ccccc2N1C(=O)c1ccco1 844602 MYKQEFFQJACTID-AVRDEDQJSA-N 426.472 5.700 0 50 IKAA C[C@@H]1C[C@H](N(C(=O)c2ccco2)c2ccccc2)c2ccccc2N1C(=O)c1ccco1 844603 MYKQEFFQJACTID-GCJKJVERSA-N 426.472 5.700 0 50 IKAA COc1ccccc1C(=O)Nc1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2)cc1 1430070 YRGWUMBRZPBXMH-UHFFFAOYSA-N 437.421 5.819 0 50 IKAA aggregator Cc1cc(I)ccc1NC(=O)COc1ccc(-c2ccccc2)cc1 1800710 LSFSMVNTAXBJSH-UHFFFAOYSA-N 443.284 5.284 0 50 IKAA COC(=O)c1ccc(COc2ccc3c(=O)c(-c4ccc(Cl)cc4)c(C)oc3c2)cc1 2429550 MKOHKWWAJMFPME-UHFFFAOYSA-N 434.875 5.787 0 50 IKAA Cc1ccc(NC(=O)c2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)c(C)c1 2929611 WFBFVVUENKBEEN-UHFFFAOYSA-N 429.523 6.833 0 50 IKAA CC(C)c1ccc2oc(-c3ccc(NC(=O)c4ccccc4Br)cc3)nc2c1 2985994 XOIBSADPXHLMOD-UHFFFAOYSA-N 435.321 6.633 0 50 IKAA O=C(CSc1nc2c(c(-c3ccccc3)n1)CCCCC2)N1N=CC[C@H]1c1ccccc1 10035348 PLHKDNRGYBFJJR-QHCPKHFHSA-N 442.588 5.464 0 50 IKAA O=C1CC[C@](CCC(=O)N2CCC[C@H]2c2ccc(F)cc2)(Cc2cccc3ccccc23)N1 12196361 GHFAJNITURECPT-LSYYVWMOSA-N 444.550 5.314 0 50 IKAA O=C(NC12CC3CC(CC(C3)C1)C2)c1cc(-c2ccco2)nc2onc(-c3ccccc3)c12 13641272 IRXHSAARKAMZHX-UHFFFAOYSA-N 439.515 5.848 0 50 IKAA CCOC(=O)c1c(NC(=O)c2cccs2)sc(C(=O)N[C@@H](C)c2ccccc2)c1C 16447461 BJGWUKFQMCHQPD-AWEZNQCLSA-N 442.562 5.038 0 50 IKAA Cc1ccn2cc(-c3cccc(NC(=O)c4c(-c5ccccc5Cl)noc4C)c3)nc2c1 16448627 DQEQCGUXRDLFPD-UHFFFAOYSA-N 442.906 6.179 0 50 IKAA Sc1nnc(CCn2c3ccccc3c3ccccc32)n1-c1ccc(Br)cc1 16675937 UNHGKDYTLYZRDT-UHFFFAOYSA-N 449.377 5.669 0 50 IKAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)NCCc1ccc(OC)cc1 19632397 SXIGFRQDJGTLGX-UHFFFAOYSA-N 440.590 5.130 0 50 IKAA COc1ccc(OC)c([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(F)cc4)=NN32)c1 25582529 WBHGVAHFPLCIMJ-URXFXBBRSA-N 438.886 5.739 0 50 IKAA O=C(O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)Cc1ccccc1 39959784 GJFRVNPKDNEVKN-DEOSSOPVSA-N 438.592 6.655 0 50 IKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4[C@@](Cl)(N=O)CCC[C@]4(C)[C@H]3CC[C@@]12C 257349448 OFMIYRIIUFCNER-HUQBXZINSA-N 436.124 8.809 0 50 IKAA COc1ccc([C@@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4C(C)C)c(OC)c1 409414547 WYMXHIMALACUKG-QHCPKHFHSA-N 445.519 5.089 0 50 IKAA O[C@H](CCc1cccc(NCc2ccc(-n3cnc4ccccc43)cc2)c1)c1ccccc1 1875268866 VBRQCGXWMNYZPC-GDLZYMKVSA-N 433.555 6.304 0 50 IKAA Cc1cccc(-c2cc(C(=O)N3C[C@H](C)C[C@@H](C)C3)c3cc(Br)ccc3n2)c1 648104 XBZWAKYXXDLULX-IAGOWNOFSA-N 437.381 6.091 0 50 IKAA Cc1cccc(C(C)C)c1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 1064415 FWRMXMSZQOZQPP-UHFFFAOYSA-N 442.968 5.825 0 50 IKAA COc1ccc([C@@H](CCN(Cc2ccc(OC)c(OC)c2)C(C)=O)c2ccccc2)cc1 1132596 FIAIWQVEJJZKHG-VWLOTQADSA-N 433.548 5.283 0 50 IKAA O=C(NC(=S)Nc1ccc2oc(-c3ccccc3F)nc2c1)c1cccc(Cl)c1 1169764 QDMLNBVDFNMWCD-UHFFFAOYSA-N 425.872 5.414 0 50 IKAA O=C(Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1)c1cccc(Br)c1 1210329 RQWIPOJSSOZOLA-UHFFFAOYSA-N 427.685 6.163 0 50 IKAA C[C@@H]1CCc2c(sc3ncnc(Nc4ccc(OCc5ccc(Cl)cc5)cc4)c23)C1 1910383 AEOFECMEMIYQJA-OAHLLOKOSA-N 435.980 6.792 0 50 IKAA CCOC(=O)c1ccc(/N=c2\oc3ccccc3cc2C(=O)Nc2ccccc2Cl)cc1 2088740 OFJSQKZSQBKXBS-PNHLSOANSA-N 446.890 5.748 0 50 IKAA CCCOC(=O)c1c(NC(=O)c2ccc(OC)cc2)sc2c1CC[C@H](c1ccccc1)C2 2105313 JYDLQELROCJBIU-IBGZPJMESA-N 449.572 5.848 0 50 IKAA CCCCc1ccc(-c2nc(NC(=O)[C@H]3CC(C)=C(C)C[C@@H]3C(=O)O)sc2C)cc1 2760329 HHJAHVXXZBDGIR-PMACEKPBSA-N 426.582 5.847 0 50 IKAA CCn1ncc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)c3ccccc3n2)c1C 2805353 SGTIFDGFGGURMC-UHFFFAOYSA-N 440.425 5.578 0 50 IKAA Cc1ccc([C@@H](CC(=O)c2ccc(Br)cc2)[C@@H]2CCCCCCC2=O)cc1 4531607 NBFXIWLPQNJIRE-FCHUYYIVSA-N 427.382 6.654 0 50 IKAA CCOc1ccc([C@](O)(c2ccccc2OC)[C@@H](CN2CCCC2)c2ccccc2)cc1 4867464 ZDJGXDXVDUHJFM-XCZPVHLTSA-N 431.576 5.209 0 50 IKAA COc1ccc2cc(-c3n[nH]cc3CN[C@H](c3nc4cc(C)ccc4[nH]3)C(C)C)ccc2c1 11664742 GMINVGCOMGNYJS-VWLOTQADSA-N 439.563 5.910 0 50 IKAA C[C@H](CC(F)(F)F)N1CCC(Oc2ccc(C(=O)NC3CCCC3)cc2Cl)CC1 12456684 ZPTJURRBJVOHLF-CQSZACIVSA-N 432.914 5.197 0 50 IKAA Cc1ccc(-c2nn(-c3nc(C4CC4)cc(C(F)(F)F)n3)c(-c3ccc(C)cc3)c2C)cc1 13643494 DBBNQZUNAWANDT-UHFFFAOYSA-N 448.492 6.818 0 50 IKAA CCOc1ccccc1CN1CCc2cc(OC)c(OC)cc2[C@@H]1c1cccc(Cl)c1 22023320 OWOISICFBLWSAW-SANMLTNESA-N 437.967 5.904 0 50 IKAA CC(C)[C@@H]1CC[C@@H](C)c2c1nn(C(=O)/C=C/c1ccccc1)c2-c1ccc2ccccc2c1 231426913 HDZUKAKJNUJUAC-LCLRXQSTSA-N 434.583 7.694 0 50 IKAA CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccco2)N3)C1 239432791 WLNPPJZIDCKHHE-WJCLWAKDSA-N 436.478 5.177 0 50 IKAA O=C([C@H]1C[C@H]1c1c(F)cccc1F)N1CCC(O)(c2ccc(-c3ccccc3)cc2)CC1 787674859 VBMLPOWUUFQKHD-YADHBBJMSA-N 433.498 5.246 0 50 IKAA COc1cccc(C(=O)Nc2ccc(C(=O)O[C@H](C)C(=O)c3cccc(Cl)c3)cc2)c1 992476 YQQCQSLAHKJUOO-OAHLLOKOSA-N 437.879 5.029 0 50 IKAA COc1ccc(NC(=O)C2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1Cl 1128880 ZGYZFZVFJLOFPX-UHFFFAOYSA-N 428.960 5.137 0 50 IKAA Cc1ccc(S(=O)(=O)Nc2ccccc2CNc2ccc(Br)cc2)cc1 1175997 WUWYJCTZZGRXSJ-UHFFFAOYSA-N 431.355 5.170 0 50 IKAA CC(C)(C)c1cc(Cl)c(O)c(NC(=S)NC(=O)c2ccc(Br)cc2)c1 1179906 GHSIGMGDIVNLCC-UHFFFAOYSA-N 441.778 5.232 0 50 IKAA CCOc1cccc2c1NC(C)(C)c1sn(-c3ccc(Br)cc3)c(=S)c1-2 2268265 DHXQMPUMGVGTHS-UHFFFAOYSA-N 447.423 6.757 0 50 IKAA CC(C)(C)C(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCC3 2506999 FHBYIBUQNKHIRP-UHFFFAOYSA-N 432.998 5.297 0 50 IKAA CN1CCN(c2ccc(NC(=O)c3ccc(-c4ccc(Cl)cc4Cl)o3)cc2)CC1 2886055 AJGKDIVHWFPVGT-UHFFFAOYSA-N 430.335 5.258 0 50 IKAA Cc1ccc(N(CC(=O)Nc2ccc(C)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 2982481 WEHKWVFCBKRLHA-UHFFFAOYSA-N 442.968 5.099 0 50 IKAA O=C(/C=C/c1ccccc1)N[C@H](Oc1ccc(Br)cc1)C(Cl)(Cl)Cl 3018987 WVOIEORSEWMOPI-HKUPYCBJSA-N 449.559 5.354 0 50 IKAA COc1ccccc1[C@H](CC(=O)N[C@@H]1CCOC(C)(C)C1)c1ccc(OC(C)C)cc1 4038649 BWVVFDXHZUGULT-NFBKMPQASA-N 425.569 5.078 0 50 IKAA biogenic Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CN1CCC(N2CCSCC2)CC1 11879131 LXTDKKIQCDRGHH-UHFFFAOYSA-N 433.621 5.330 0 50 IKAA COc1cccc(CN2CCOc3c(cc(-c4ccccc4C)cc3O[C@H]3CCOC3)C2)c1 15001911 FYTMBKQUIWTAJH-VWLOTQADSA-N 445.559 5.233 0 50 IKAA CCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O 17096565 JDUNVQZNHDSVDE-IRXDYDNUSA-N 429.538 5.120 0 50 IKAA FC(F)(F)c1ccc(Cl)c(-c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)c1 25560504 IPRGHDMSKUERQD-UHFFFAOYSA-N 425.155 7.958 0 50 IKAA C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C/C(=C\c1ccc(C(F)(F)F)cc1)[C@H]2O 118913480 IVXHYDUXTYURSY-MWTCWPBVSA-N 446.553 6.383 0 50 IKAA Cc1ccc(CNC(=O)N2CCC[C@]3(CCN(Cc4ccc(Cl)c(Cl)c4)C3)C2)cc1 210920309 YFDASBFQKMHSSJ-XMMPIXPASA-N 446.422 5.500 0 50 IKAA in-vitro CC[C@@H](C)NC(=O)c1ccc(NC(=O)Nc2cnn(-c3ccc(C)cc3)c2C(C)C)cc1 1875329032 ABCODUVBZYVECR-GOSISDBHSA-N 433.556 5.476 0 50 IKAA Cc1nn(-c2ccc(Cl)cc2Cl)c(C)c1CC(=O)N1c2ccccc2[C@@H](N)C1(C)C 2325776504 SRXQMPVWPDYXRG-JOCHJYFZSA-N 443.378 5.164 0 50 IKAA Cc1oc2nc(SCCOc3ccc(F)cc3)nc(NC(=O)c3ccccc3)c2c1C 2325843132 WHDQATMSCUZFCJ-UHFFFAOYSA-N 437.496 5.402 0 50 IKAA CSc1ccccc1NC(=O)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 827031 XBMMIQUHJJRCGQ-UHFFFAOYSA-N 434.468 5.451 0 50 IKAA O=C(/C=C/c1ccc(-c2ccc(Cl)cc2)o1)Nc1ccc(N2CCOCC2)c(Cl)c1 1053195 ZITMNEUBJRDVNN-JXMROGBWSA-N 443.330 5.742 0 50 IKAA Cc1nc(NC(=O)c2ccccc2)sc1-c1csc(Nc2cccc(Cl)c2)n1 1065895 HXZDHHOYLRFCQA-UHFFFAOYSA-N 426.954 6.224 0 50 IKAA COc1ccc(OC)c(NC(=O)c2cc(-c3ccc(F)cc3)nc3c(C)cc(C)cc23)c1 1140752 SHKDILSWSQDHPS-UHFFFAOYSA-N 430.479 5.927 0 50 IKAA FC(F)(F)c1cccc(CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)c1 1829105 KANHQGXCSSLFIC-UHFFFAOYSA-N 446.885 6.294 0 50 IKAA COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CCCOc1ccc(C)cc1 1904227 GTQUGMHAFQTGAK-UHFFFAOYSA-N 448.519 5.062 0 50 IKAA CCCCC(=O)Nc1ccc(NC(=O)c2ccc(-c3cccc(Cl)c3)o2)cc1OC 2648537 IYNUXBVHSUTOTR-UHFFFAOYSA-N 426.900 5.990 0 50 IKAA Cc1ccc(-n2c(SCc3ccc(F)cc3)nc3sc4c(c3c2=O)CCCC4)cc1 2698963 OKUSJUDJDTWFJO-UHFFFAOYSA-N 436.577 6.066 0 50 IKAA COc1ccc(OCc2nnc(NC(=O)Nc3ccc(Cl)cc3Cl)s2)cc1 2977124 HTGNMSBDWXDVSP-UHFFFAOYSA-N 425.297 5.077 0 50 IKAA CCCOc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4o3)cc2)c1 2985618 JHKLSBRYKMSJQV-UHFFFAOYSA-N 431.517 5.410 0 50 IKAA O=C(C[C@H](c1ccc(Cl)c(Cl)c1)[C@@H]1CCCCCCC1=O)c1ccc(Cl)cc1 4531614 FIGZYBNHRIZPHX-RBUKOAKNSA-N 437.794 7.543 0 50 IKAA Cc1cc(C)c(C(=O)c2ccc(C(=O)N[C@H](C)C34CC5CC(CC(C5)C3)C4)cc2)c(C)c1 4614319 DQYHLMDNBLKRNE-QPUVPPAHSA-N 429.604 6.178 0 50 IKAA COCc1cc(C)nc2sc3c(c12)N[C@H](c1ccc(C)cc1)n1c-3nc2ccccc21 12447700 UDEGFPKUWWESKA-QHCPKHFHSA-N 426.545 6.049 0 50 IKAA Cc1ccc2nc(NC(=O)c3cc(C)nc4onc(-c5ccc6c(c5)OCO6)c34)sc2c1 13641174 NYXPKTFHIPDQQW-UHFFFAOYSA-N 444.472 5.097 0 50 IKAA O=C(c1ccccc1)[C@H]1Oc2ccccc2[C@@H]2CC(c3ccc(Br)cc3)=NN21 19893565 DFWBJUZUJMINIE-NZQKXSOJSA-N 433.305 5.202 0 50 IKAA c1ccc(-c2csc(CN(Cc3cccnc3)CC3CCN(C4CCCC4)CC3)n2)cc1 23368623 UXCVXTFOZDJUIM-UHFFFAOYSA-N 446.664 5.862 0 50 IKAA Cc1ccc(-c2cc(C(=O)Nc3ccc(-c4ccccc4F)nn3)c3c(C)noc3n2)cc1 1776004364 JWMJTLVSUBWXGZ-UHFFFAOYSA-N 439.450 5.355 0 50 IKAA CC(C)(C)Oc1ccc(C[C@@H](CO)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 1044433 OCTLGTZNAJNVHZ-FQEVSTJZSA-N 445.559 5.306 0 50 IKAA in-vitro Cc1cc(NC(=O)c2sc3ccccc3c2Cl)c(C)cc1I 1119909 XUISOGUYRMXLHS-UHFFFAOYSA-N 441.721 6.028 0 50 IKAA COc1ccc(C(=O)[C@H](OC(=O)c2ccccc2Br)c2ccccc2)cc1 1170921 LJJCHTIXWAXQRS-OAQYLSRUSA-N 425.278 5.239 0 50 IKAA Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(F)cc4F)cc3N2)cc1 1214243 WLKAGXRBMXBQOS-FUHWJXTLSA-N 436.384 5.382 0 50 IKAA Cc1cccc(C(=O)N[C@@H](Oc2ccc(Br)cc2)C(Cl)(Cl)Cl)c1 1480449 OQWGWNQIUZTRCK-HNNXBMFYSA-N 437.548 5.263 0 50 IKAA CC(C)(C)c1ccc2c(c1)O[C@@](NC(=O)Oc1ccccc1)(C(Cl)(Cl)Cl)O2 2689701 PSCOHSMNDVHKGK-LJQANCHMSA-N 430.715 5.568 0 50 IKAA COc1cc(/C=C2/N=C(c3ccccc3Cl)OC2=O)ccc1O[C@@H](C)c1ccccc1 2823974 WBVQVOPLMFLMHA-YIRPMMGJSA-N 433.891 5.833 0 50 IKAA O=C(NC(=S)Nc1cccc(-c2nc3ccccc3o2)c1)c1ccc(-c2ccccc2)cc1 2844061 LQFHOYFFFJOYIJ-UHFFFAOYSA-N 449.535 6.289 0 50 IKAA Cc1ccc(COC(=O)c2[nH]c3c(c2C)C(=O)C[C@H](c2ccc(C(C)(C)C)cc2)C3)cc1 4911267 OCLBMBQQLXXEGH-OAQYLSRUSA-N 429.560 6.199 0 50 IKAA Fc1ccc([C@@H]2CC(c3cccs3)=NN2c2nc(-c3ccc(Cl)cc3)cs2)cc1 8407163 IKQKQVBVJPUXQY-FQEVSTJZSA-N 439.968 7.020 0 50 IKAA Cc1ccccc1CN1CCC(CN(Cc2cccnc2)C(=O)C2CCCCCC2)CC1 11936933 PGOZTJBWKJSHQH-UHFFFAOYSA-N 433.640 5.601 0 50 IKAA O=C(Nc1ccccc1Oc1cccnc1)[C@@H]1CCCN(Cc2ccc(Cl)s2)C1 12309047 NXCWWZLTLNUJRI-MRXNPFEDSA-N 427.957 5.440 0 50 IKAA COc1ccc(-c2ccccc2NC(=O)[C@@H]2CCCN(Cc3ccc(F)cc3F)C2)cc1 12432202 LMGYSSNDQIRRHB-HXUWFJFHSA-N 436.502 5.491 0 50 IKAA COc1ccccc1CN1CCC(CN(CC(C)C)C(=O)c2csc(C(C)C)n2)CC1 12442924 FIWJQBCXZYIUIC-UHFFFAOYSA-N 443.657 5.286 0 50 IKAA FC(F)(F)c1ccccc1CNCc1cc2cc3c(cc2nc1-c1ccsc1)OCO3 15003747 HNVSZUUJLPGYRL-UHFFFAOYSA-N 442.462 6.001 0 50 IKAA Cc1ccc2nc(-c3ccc4c(c3)OCO4)cc(C(=O)NCCc3ccc(F)cc3)c2c1 16392207 BLRKIPIYRCXILS-UHFFFAOYSA-N 428.463 5.051 0 50 IKAA CCOc1ccc2nc(S[C@H]3CC(=O)N(c4cccc(Cl)c4C)C3=O)sc2c1 96318795 KYDZOPNARDTNCJ-KRWDZBQOSA-N 432.954 5.081 0 50 IKAA CCOC(=O)c1cc(NC(=O)c2ccc(-c3noc(CC(C)(C)C)n3)cc2)ccc1Cl 2325776789 ZNNPBDCIWICHTH-UHFFFAOYSA-N 441.915 5.408 0 50 IKAA Nc1cc(F)c(F)cc1C(=O)N[C@@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl 2325825196 IGYYBWTZUXKSDA-NRFANRHFSA-N 449.284 5.308 0 50 IKAA Cc1ccccc1-n1c(S[C@@H](CC(C)C)C(=O)OC(C)(C)C)nc2ccccc2c1=O 2325867126 LOQAVOOIMQCKIG-NRFANRHFSA-N 438.593 5.543 0 50 IKAA O=S(=O)(Cc1ccc(Cl)cc1)c1nc2ccccc2n1Cc1ccc(Cl)cc1 821051 LWMMSPQCGUVSJB-UHFFFAOYSA-N 431.344 5.365 0 50 IKAA Cc1cccc(C)c1NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Oc1ccccc1 871696 ODTNWLKARKJDBK-QHCPKHFHSA-N 427.504 5.123 0 50 IKAA O=C(NC(=S)Nc1ccc2oc(-c3ccccc3Cl)nc2c1)c1cc2ccccc2o1 1176320 WZLOKJKJWVBXFV-UHFFFAOYSA-N 447.903 6.021 0 50 IKAA CCn1c2cc(C)c(C)cc2n2c([C@H](O)C(Cl)(Cl)Cl)c(-c3ccccc3)nc12 1195081 JYEMRNVTRGQUKT-IBGZPJMESA-N 436.770 5.996 0 50 IKAA COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccccc4Cl)nc3c2)cc1 2219880 FZXNJGNUJSVVFJ-UHFFFAOYSA-N 437.908 5.284 0 50 IKAA Cc1ccc(CSc2nc3sc4c(c3c(=O)n2-c2ccc(Cl)cc2)CCC4)cc1 2507010 AASGNGOZUDODES-UHFFFAOYSA-N 439.005 6.190 0 50 IKAA CCCOC(=O)c1c(-c2cccc(C)c2)csc1NC(=O)c1ccc(Cl)cc1Cl 2761217 BSSKLLONSGPBSK-UHFFFAOYSA-N 448.371 6.849 0 50 IKAA COc1cc(CNCc2ccccc2)cc(Br)c1OCc1ccccc1Cl 2846406 SLZKIGQRKBOICH-UHFFFAOYSA-N 446.772 5.980 0 50 IKAA CCOC(=O)c1c(NC(=S)Nc2ccc(OC)cc2OC)sc2c1CCCCCC2 5948046 ICUDUZUOVMFVLD-UHFFFAOYSA-N 448.610 5.410 0 50 IKAA CCOC(=O)C1=C(c2ccccc2)Nc2nc3ccccc3n2[C@H]1c1ccc(Cl)cc1 9191485 RUZGBMMOVATFQN-QHCPKHFHSA-N 429.907 5.679 0 50 IKAA Cc1occc1C(=O)N(C)[C@H](Cc1ccccc1F)C1CCN(Cc2ccccc2)CC1 11784043 QUMCBIWMIKGKJX-AREMUKBSSA-N 434.555 5.323 0 50 IKAA COc1ccc(-n2cc(CN[C@H]3CCOC(C)(C)C3)c(-c3ccccc3Cl)n2)cc1 12298956 BDBPMAOPEIXVLB-SFHVURJKSA-N 425.960 5.249 0 50 IKAA Cc1cccc(-c2cnc(C)nc2[C@H]2CCCN(C(=O)c3cc4cc(F)ccc4[nH]3)C2)c1 14884183 UFTOLAKDVBCJJU-IBGZPJMESA-N 428.511 5.401 0 50 IKAA Cc1sc(NC(=O)c2ccc(Cl)cc2Cl)nc1-c1ccc(Cl)cc1Cl 15799842 XUMDREUJBLVZPO-UHFFFAOYSA-N 432.159 6.984 0 50 IKAA O=C(Nc1ccc(Oc2ccccc2)cc1)C1CCC(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)CC1 17987127 APSPTYBBSCBBKP-AAGRLJPYSA-N 446.547 5.151 0 50 IKAA COc1ccc(NC(=O)Nc2c(C)nn(Cc3ccc(Cl)cc3Cl)c2C)c(OC)c1 20294396 ZXAGAORYLKWHSW-UHFFFAOYSA-N 449.338 5.516 0 50 IKAA Cc1ccccc1[C@]1(c2ccccc2)OC(=O)[C@@](c2ccccc2)(c2ccccc2C)OC1=O 25694520 NSFZKXVDYVHTBV-RNPORBBMSA-N 448.518 5.591 0 50 IKAA COc1cc(OC)c(OC)cc1CN1CCC[C@@H](c2n[nH]cc2-c2ccc(Cl)cc2)C1 43125058 QQJULMBGCKMTGL-QGZVFWFLSA-N 441.959 5.136 0 50 IKAA O=C1C[C@H](c2cccc(OC(F)F)c2)c2cn(Cc3cccc(F)c3)c3cccc(c23)N1 409415532 NVUIZLROASQATR-LJQANCHMSA-N 436.433 5.904 0 50 IKAA CC1=C(O[C@@H](C)C(=O)c2ccc(Br)cc2)C(C)(C)[C@H](c2ccccc2)OC1=O 1124754 CSTZGNMROXDKTN-BTYIYWSLSA-N 443.337 5.635 0 50 IKAA O=C(Nc1ccccc1)c1ccccc1OC[C@@H](O)Cn1c2ccccc2c2ccccc21 1146925 NGTIDCIZXFRPSX-NRFANRHFSA-N 436.511 5.487 0 50 IKAA CCOc1cccc2c1N(C(=O)Cc1ccc(F)cc1)C(C)(C)c1ssc(=S)c1-2 2062329 ZUUMAUOYZCLNAY-UHFFFAOYSA-N 445.606 6.568 0 50 IKAA CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2oc3ccc(C)cc3c2C)cc1 2843645 JXKHQXFTJLAMJW-UHFFFAOYSA-N 448.544 5.517 0 50 IKAA Cc1ccc(C(=O)NC(=S)NCc2ccc(-c3nc4ccccc4o3)cc2)c(Cl)c1 2883736 COYPYLWMXVABQH-UHFFFAOYSA-N 435.936 5.261 0 50 IKAA Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCCC[C@H]4c4cccnc4)c3n2)cc1 8846740 DJZIRNQKTPTATA-NRFANRHFSA-N 447.489 5.405 0 50 IKAA O=C(c1ccc(-c2ccccc2)c(F)c1)[C@H]1CCCN(C(=O)c2cccc3nccnc23)C1 12055412 DEYMUHAKGITKKU-FQEVSTJZSA-N 439.490 5.171 0 50 IKAA Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CN1CCC[C@@H](c2nc3ccccc3o2)C1 23337408 GLLPFCIBYMOWNA-QGZVFWFLSA-N 441.453 6.190 0 50 IKAA CC(=O)c1cccc(CN(C)C[C@@H]2CCCN(CCc3cccc(C(F)(F)F)c3)C2)c1 55243396 PIOCKCQQDYIHBC-QFIPXVFZSA-N 432.530 5.295 0 50 IKAA Cc1ccc(C(=C2[C@H]3C=C[C@H]2[C@@H]2C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)c2ccc(C)cc2)cc1 169620785 SRFOTTJWRPTJKS-RZCBTRPQSA-N 445.562 5.723 0 50 IKAA CCN1c2ccccc2N[C@H]2[C@H]1N(C(=O)c1ccccc1)C(=O)N2c1ccc(Cl)cc1 823101443 ILLNJKRBIAMVEB-FGZHOGPDSA-N 432.911 5.027 0 50 IKAA Cc1cc(C(F)(F)F)ccc1CNC(=O)c1nc(C(C)C)ncc1OCc1ccccc1 1875329796 JSPLTZZAOVUTFI-UHFFFAOYSA-N 443.469 5.436 0 50 IKAA Cc1ccc(-c2cc(C(=O)NC[C@H]3CCCN(C)[C@@H]3c3cccc(Cl)c3)n[nH]2)c(C)c1 1875351979 OSSAFDMPWIZOTP-NTKDMRAZSA-N 436.987 5.160 0 50 IKAA C1[C@H]2C[C@H]3CC1(P(C14C[C@H]5C[C@@H](C1)C[C@@H](C4)C5)C14C[C@H]5C[C@@H](C1)C[C@@H](C4)C5)C[C@@H](C2)C3 2332241347 BQQJSZUDBXOSAG-UTZATJSBSA-N 436.664 8.375 0 50 IKAA O=C(Nc1ccc(Cc2ccc(NC(=O)Oc3cccnc3)cc2)cc1)Oc1cccnc1 640677 GWKALPVMWPIPHK-UHFFFAOYSA-N 440.459 5.289 0 50 IKAA Cc1cc(NC(=O)c2cc(-c3ccc(C)c(C)c3)nc3ccc(Br)cc23)no1 1002865 VKFGGHIPPPDTKL-UHFFFAOYSA-N 436.309 5.830 0 50 IKAA O=C(/C=C/c1ccccc1)N[C@H](Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl 2068931 QDQCIPKXNJWKEF-FSNWXROXSA-N 438.569 5.931 0 50 IKAA CC(C)(C)c1ccc2c(c1)O[C@](NC(=O)Oc1ccccc1)(C(Cl)(Cl)Cl)O2 2689702 PSCOHSMNDVHKGK-IBGZPJMESA-N 430.715 5.568 0 50 IKAA C[C@H](Sc1nc(-c2ccc(F)cc2)cs1)C(=O)NC(c1ccccc1)c1ccccc1 3003651 AKDODZURICGQTB-KRWDZBQOSA-N 448.588 6.336 0 50 IKAA COc1ccc(-n2nc(C)c3c(C(F)(F)F)cc(-c4cccc(OC(F)F)c4)nc32)cc1 20604698 XDGWIZSRBPBNAI-UHFFFAOYSA-N 449.379 6.025 0 50 IKAA Clc1cc(Cl)c2c(c1)[C@@H]1CC(c3ccc4ccccc4c3)=NN1[C@H](c1ccncc1)O2 100727128 GDURNPXMLFLNTC-ZCYQVOJMSA-N 446.337 6.784 0 50 IKAA CCCC[Sn](CCCC)(CCCC)c1ncc(Cl)nc1Cl 169745191 IJOQAXKEUUCPAJ-UHFFFAOYSA-N 438.031 5.840 0 50 IKAA S=C(NCc1ccccc1)N1N=C(c2ccco2)C[C@@H]1c1cccc(Br)c1 225518067 ZBOMHTIZXGUWHN-LJQANCHMSA-N 440.366 5.268 0 50 IKAA CSc1nnc2c(n1)O[C@H](c1ccc(-c3cc(Cl)ccc3C)o1)Nc1ccccc1-2 670833 FXDHQCLSKGXAJF-HXUWFJFHSA-N 436.924 5.985 0 50 IKAA CC[C@@H](C)c1ccccc1OCC(=O)Nc1sc(Cc2ccccc2)c(C)c1C(N)=O 676847 CQRWDSJHQYFODB-MRXNPFEDSA-N 436.577 5.277 0 50 IKAA O=C(Nc1cccc(C(F)(F)F)c1)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1 827114 KHXCNNPMESKIMS-UHFFFAOYSA-N 440.303 5.279 0 50 IKAA CC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3cc(Cl)c(Cl)cc3Cl)cc12 1129674 ZFEKXZNBOIPVSY-UHFFFAOYSA-N 432.712 5.705 0 50 IKAA O=C(Nc1ccc2oc(-c3ccccc3Cl)nc2c1)c1ccccc1Br 1152935 USNSAJRRYTYAOF-UHFFFAOYSA-N 427.685 6.163 0 50 IKAA O=C(Nc1cc(-c2nc3ccccc3s2)ccc1Cl)c1ccc(Br)o1 1219064 XQUZTHKWROHTCR-UHFFFAOYSA-N 433.714 6.225 0 50 IKAA CC(C)c1cccc(C(C)C)c1NC(=O)Cn1cnc2ccc(Br)cc2c1=O 2532644 CUUVJCNEOVQUIN-UHFFFAOYSA-N 442.357 5.045 0 50 IKAA CCc1ccc(-c2cc(C(=O)Nc3ccccc3Br)c3ccccc3n2)cc1 2737123 LFZZYHMGILSZGG-UHFFFAOYSA-N 431.333 6.479 0 50 IKAA COc1cc(CNc2ccc(F)cc2)cc(Br)c1OCc1ccc(F)cc1 2845424 VHVAKSPPTXCZLX-UHFFFAOYSA-N 434.280 5.927 0 50 IKAA CSc1nnc2c(n1)O[C@H](c1cccc(OCc3ccccc3)c1)Nc1ccccc1-2 2878630 ATPLGKQMZNRUMR-JOCHJYFZSA-N 428.517 5.343 0 50 IKAA CC(C)(Oc1ccc(Cl)cc1)c1nc(-c2ccc(I)cc2)no1 2879155 IOJWXVKFFCFDLE-UHFFFAOYSA-N 440.668 5.309 0 50 IKAA O=C(Oc1ccc2c(=O)c(Oc3ccc(-c4ccccc4)cc3)coc2c1)c1cccnc1 2895381 GKSHNGSGSCYBOS-UHFFFAOYSA-N 435.435 5.867 0 50 IKAA O=C(COc1ccc(Cl)cc1)Nc1ccc(Cl)c(-c2nc3ccccc3s2)c1 2975836 SBLQSWPNAZITEJ-UHFFFAOYSA-N 429.328 6.288 0 50 IKAA CC(C)Oc1ccc([C@@H](CC(=O)O)NC(=O)[C@H](Sc2ccccc2)c2ccccc2)cc1 3623805 DZVSTVQGSQPIJS-ILBGXUMGSA-N 449.572 5.639 0 50 IKAA CCN(CCCNC(=O)c1cc2c(=O)n(CC)c3ccccc3c2s1)c1cccc(C)c1 8599369 BKAHTXKKKKLMBY-UHFFFAOYSA-N 447.604 5.191 0 50 IKAA Sc1nnc(CSCc2ccccc2)n1-c1ccc(Br)cc1Cl 17095118 DGKDXKLCKNYAPG-UHFFFAOYSA-N 426.792 5.405 0 50 IKAA Cc1sc(NC(=O)c2cc(-c3cccc(Cl)c3)nc3ccccc23)c(C(N)=O)c1C 17099841 SSFJGYDRGBJKNI-UHFFFAOYSA-N 435.936 5.585 0 50 IKAA O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(-c2cc(Cl)ccc2Cl)o1 19683147 XWBCKKPYRUUVQU-UHFFFAOYSA-N 431.319 5.338 0 50 IKAA COc1ccc(-c2nc(CN3CCN(c4cccc(C(F)(F)F)c4)CC3)c(C)o2)c(F)c1 55153088 PHCGJGDZQMOPKN-UHFFFAOYSA-N 449.448 5.139 0 50 IKAA Cc1ccc([C@H](C)N(Cc2csc(CS(C)(=O)=O)n2)c2cc(C)ccc2F)cc1 170607308 SHKTUZWDPSVWDX-KRWDZBQOSA-N 432.586 5.211 0 50 IKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4[C@@](Cl)(N=O)CCC[C@]4(C)[C@@H]3CC[C@@]12C 257349450 OFMIYRIIUFCNER-UHPBQFPBSA-N 436.124 8.809 0 50 IKAA Cc1cc(C)cc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3Cl)o2)c1 656620 XGVZIHOBXYHAAR-UHFFFAOYSA-N 438.336 5.303 0 50 IKAA Cc1nn(-c2ccccc2)c(OC(=O)c2ccc3c(c2)OCO3)c1Sc1ccccc1 1115161 AQGZRGBYQMIEMW-UHFFFAOYSA-N 430.485 5.280 0 50 IKAA Cc1ccc(C(=O)[C@@H](NC(=O)c2ccco2)Nc2cc(C(F)(F)F)ccc2Cl)cc1 1185592 NZTARMYMIFBWKA-LJQANCHMSA-N 436.817 5.311 0 50 IKAA Cc1ccccc1C(=O)NC(=S)Nc1nc(-c2ccc(Br)cc2)cs1 1415133 UWHUKDDYGVSLDL-UHFFFAOYSA-N 432.368 5.008 0 50 IKAA CCOC(=O)c1ccc(-n2c(-c3ccc(Cl)cc3Cl)nc3ccccc3c2=O)cc1 2066406 APNSANAQRCXBSM-UHFFFAOYSA-N 439.298 5.536 0 50 IKAA COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(Cl)cc4)ccc3o2)cc1 2220325 GSODXZKKQCXELH-UHFFFAOYSA-N 437.908 5.284 0 50 IKAA FC(F)(F)c1cccc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1 2852749 LFRDEVWAMJRBPU-UHFFFAOYSA-N 433.421 5.243 0 50 IKAA Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(NC(=O)c3cc4ccccc4o3)cc2)c1 2879986 JBYANRIJWYLPDK-UHFFFAOYSA-N 442.515 6.134 0 50 IKAA Cc1ccccc1CN1CCC(CN(C[C@H]2CCCO2)C(=O)c2ccc(Cl)s2)CC1 14974579 GDHAJPSLBFTUCS-OAQYLSRUSA-N 447.044 5.243 0 50 IKAA COc1ccc(-c2cc3c(c(OC)c2)OCCN([C@H](C)CCc2ccc(O)cc2)C3)cc1 15000926 MRNXPXHJOBFQOM-LJQANCHMSA-N 433.548 5.292 0 50 IKAA C[C@H](Oc1ccc2ccccc2c1)C(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 17096359 UCQKWHKGLZBODD-INIZCTEOSA-N 429.347 5.263 0 50 IKAA CCOc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccc(OC)cc2)cc1 248380217 PHNVJAWZPXECER-ZCYQVOJMSA-N 434.923 5.990 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]2CC[C@@]2(C)[C@@H]([C@H](C)CC[C@@H](C)C(C)C)CC[C@H]32)C1 257355820 CVXQLNHSKSSFSQ-FLBAIHJKSA-N 444.744 8.285 0 50 IKAA O=c1oc(-c2nc(-c3ccc(Cl)cc3Cl)no2)cc2c(Br)cccc12 1875335132 SWXLTWCKWOCCAF-UHFFFAOYSA-N 438.064 5.579 0 50 IKAA CCC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(C)c(Cl)c3)C(=O)[C@H]12 708078 UDGLRUCKYKVVIR-ZCOIRKDISA-N 427.931 5.609 0 50 IKAA CCn1c(SCc2ccc(C(=O)Nc3cc(C)cc(C)c3)cc2)nnc1-c1ccncc1 1112334 FJZUEBJWJVUBJQ-UHFFFAOYSA-N 443.576 5.521 0 50 IKAA CC(=O)c1ccc(NC(=O)c2ccc(-n3nc(C(F)(F)F)c4c3CCCC4)cc2)cc1 1122740 YTGLGIPOLVMJEH-UHFFFAOYSA-N 427.426 5.225 0 50 IKAA Cc1ccccc1NC(=O)c1c(NC(=O)COc2ccc(Cl)cc2)sc2c1CCC2 1204022 QICVRJPJFOFUNI-UHFFFAOYSA-N 440.952 5.468 0 50 IKAA Cc1cc(=O)oc2cc(OC(=O)COc3ccc(Br)cc3C(C)(C)C)ccc12 1916485 HHLGQOAHZCQYKV-UHFFFAOYSA-N 445.309 5.146 0 50 IKAA Clc1ccc(CSc2nnc(SCc3ccc(Br)cc3)s2)cc1 2239635 LLEJJCRFGVZGNL-UHFFFAOYSA-N 443.844 6.539 0 50 IKAA O=C(Nc1ccc(Br)cc1Cl)c1cc2nc(C3CC3)cc(C(F)F)n2n1 2781876 DCEBIMGGLKPMII-UHFFFAOYSA-N 441.663 5.213 0 50 IKAA Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cccc(Cl)c3Cl)cc2)cc1 2856967 DEQHPUKUQAKGKF-UHFFFAOYSA-N 449.359 5.379 0 50 IKAA C[C@H](Sc1nnc(-c2ccc(OCc3ccccc3)cc2)n1-c1ccccc1)C(=O)O 2879188 GZCZUNANFLWYMO-KRWDZBQOSA-N 431.517 5.079 0 50 IKAA COc1cccc([C@@H]2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3nc4ccccc4n32)c1 4786718 CNJFXVRRFAVQSB-HSZRJFAPSA-N 444.922 5.626 0 50 IKAA COc1ccc(NC(=O)[C@H]2CC23CCN(Cc2ccc(OC(C)C)cc2)CC3)cc1Cl 11911011 FTXRUSFUZMRYDF-OAQYLSRUSA-N 442.987 5.377 0 50 IKAA Cc1nc2sccn2c1C(=O)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccc(F)cc1 11935626 MHYSOVDUVMWZBR-QFIPXVFZSA-N 430.508 5.113 0 50 IKAA COc1ccc2cc(-c3n[nH]cc3CNCc3c[nH]nc3-c3ccc(F)cc3)ccc2c1 11936609 MHEGLTXFNWSXME-UHFFFAOYSA-N 427.483 5.058 0 50 IKAA COc1cccc(CN2CCC(C(=O)Nc3cccc(-c4cccc(F)c4)c3)CC2)c1OC 12111908 QUMAIVJCNUJBMM-UHFFFAOYSA-N 448.538 5.361 0 50 IKAA O=C(/C=C/c1c[nH]cn1)N(Cc1ccc(OC2CCCCCCC2)cc1)Cc1cccnc1 12150869 XJSAPJYFWIFTNR-NTCAYCPXSA-N 444.579 5.539 0 50 IKAA CN(C(=O)c1ccsc1)[C@@H](Cc1ccccc1)C1CCN(C2Cc3ccccc3C2)CC1 15070627 ISBFEUWELYUZTL-MHZLTWQESA-N 444.644 5.311 0 50 IKAA COc1cc(Cl)ccc1Oc1c(F)c(F)c(/C=C/CN2CCOCC2)c(F)c1F 16475144 WQIJJLXJVAYANA-NSCUHMNNSA-N 431.813 5.043 0 50 IKAA CCc1c(C(=O)Nn2c(=S)[nH]c3sc4c(c3c2=O)CCCCCC4)csc1C 17098624 GSESJHDNKJGYHM-UHFFFAOYSA-N 433.624 5.096 0 50 IKAA COc1cccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(C)cc2)c1 25581967 GHKXUFSXILJKKG-ISKFKSNPSA-N 449.348 6.008 0 50 IKAA COc1ccc(CN2CCOc3c(cc(-c4ccc(C)s4)cc3OC)C2)c(OC)c1 55074246 VGWXZBOZHXPXOR-UHFFFAOYSA-N 425.550 5.144 0 50 IKAA COc1cccc(-c2nc(CN(Cc3ccccc3)Cc3scnc3C)c(C)o2)c1OC 55253921 PRYCYCBZJZZHOQ-UHFFFAOYSA-N 449.576 5.635 0 50 IKAA COc1ccc(/C(=C(/c2ccccc2)[N+](=O)[O-])c2ccc(OCC(C)(C)N(C)C)cc2)cc1 95918082 DZQMCUSVYPUXOB-OCEACIFDSA-N 446.547 5.608 0 50 IKAA CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)Nc1cc(-c2ccc(Br)cc2)no1 1775976351 QOWKWMISKNSQNF-NHYWBVRUSA-N 430.129 5.634 0 50 IKAA CCC1(c2ccc(C(=O)Nc3cccc(CN4CCN(c5ccccn5)CC4)c3)cc2)CC1 1875347030 PCMWENQNSKAHTD-UHFFFAOYSA-N 440.591 5.098 0 50 IKAA CC[C@@H](NC(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1)c1ccccc1 2325861204 ISXLHWPAQPPKMV-AREMUKBSSA-N 447.542 5.423 0 50 IKAA CC1(C)C[C@@H](C(=O)COc2cc3oc(=O)cc(-c4ccccc4)c3cc2Cl)CCO1 627658 KVMRVXLLPSCCGA-INIZCTEOSA-N 426.896 5.267 0 50 IKAA biogenic Cc1cccc(-n2c(Cc3ccccc3)nnc2SCC(=O)N2[C@H](C)CCC[C@H]2C)c1 664071 CVROOQMUHUVGDO-WOJBJXKFSA-N 434.609 5.048 0 50 IKAA CCOc1ccc(CC(=O)Nc2c(C(=O)c3ccccc3)oc3ccccc23)cc1OCC 720078 NBHIGUFXLWJDBU-UHFFFAOYSA-N 443.499 5.642 0 50 IKAA CCSc1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccc(Br)cc1 1062674 KAQZAZHJJQEGME-UHFFFAOYSA-N 442.331 5.188 0 50 IKAA Cc1cccc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(F)cc2)c1 1146132 JWXKMCCLKHMXQB-UHFFFAOYSA-N 432.524 5.036 0 50 IKAA CCOC(=O)COc1ccc2c(c1)c(C(=O)c1ccccc1)c(C)n2-c1ccc(OC)cc1 1148905 VYYJDGVXDOPLJX-UHFFFAOYSA-N 443.499 5.120 0 50 IKAA CC1=CC(C)(C)N(C(=O)c2ccccc2F)c2ccc(OC(=O)c3ccccc3F)cc21 2417005 WYWRXJBDUMILJI-UHFFFAOYSA-N 433.454 6.026 0 50 IKAA CCN(CC)c1ccc(NC(=O)c2ccc(COc3c(F)c(F)cc(F)c3F)o2)cc1 2746991 YROFIQQECYGMJN-UHFFFAOYSA-N 436.405 5.514 0 50 IKAA CC(C)OP(=O)(OC(C)C)[C@@H](Nc1ccc(Br)cc1)c1ccc(O)cc1 2873298 IOPRTOFCKDMDBF-LJQANCHMSA-N 442.290 6.309 0 50 IKAA C[C@H]1CCC[C@@H](C)N1C(=O)CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1 12844581 HKYSASGQCBUYAO-BETUJISGSA-N 427.467 5.183 0 50 IKAA CC[C@@H](Nc1ncnc2sc(C(=O)N(C)Cc3nccs3)c(C)c12)c1cccs1 15072150 GYCZVVOHCJDPPS-CYBMUJFWSA-N 443.623 5.353 0 50 IKAA COc1cccc(C[C@H](C)N2CCC(n3nccc3NC(=O)Nc3ccccc3C)CC2)c1 19607930 BWYVJHGRJVTHSD-FQEVSTJZSA-N 447.583 5.112 0 50 IKAA CCCN(CCC)C(=S)SCC(=O)N1N=C(c2ccccc2)C[C@H]1c1ccccc1 39959668 MYPJSZIUPJJYEV-QFIPXVFZSA-N 439.650 5.504 0 50 IKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H](C[C@H]5CCCC[C@@]54C(C)=O)[C@H]3C[C@@H]3O[C@@]32C1 252695080 UOCUEIOMIAYZNI-FWBFLTMJSA-N 428.613 5.468 0 50 IKAA CC(C)([C@H](NC(=O)Cc1ccc(Cl)c(Cl)c1)c1ccc(F)c(F)c1)N1CCCC1 1875342232 FTWVTEWQVQARPF-OAQYLSRUSA-N 441.349 5.546 0 50 IKAA C[C@@H]1c2ccc(Cl)cc2CCN1C(=O)C1(c2cc(Cl)cc(Br)c2)CC1 1875346763 MYCUHSQLKFDPRJ-GFCCVEGCSA-N 439.180 5.933 0 50 IKAA C[C@@H](c1ccc(-n2cnc3ccccc32)cc1)N(C)C[C@H](O)Cc1ccc2ccccc2c1 2325878948 BSMCIIKRTRUCRT-KDYSTLNUSA-N 435.571 5.775 0 50 IKAA CC(C)Oc1ccc(CN(CC[C@H](c2ccccc2)c2ccco2)C(=O)c2ccco2)cc1 1137036 QUVNBOQYZIQOSS-RUZDIDTESA-N 443.543 6.524 0 50 IKAA biogenic COc1ccc(-c2cc(C(=O)Nc3ccc(OC)cc3OC)c3cc(C)cc(C)c3n2)cc1 1140819 WPECYWDPYDRCMK-UHFFFAOYSA-N 442.515 5.797 0 50 IKAA O=C(c1ccccc1)c1ccc(NC(=O)C2CCCCC2)c(NC(=O)C2CCCCC2)c1 1169121 DLFADRJHGGYWTG-UHFFFAOYSA-N 432.564 5.955 0 50 IKAA CC12c3ccccc3C(C)(c3ccccc31)[C@@H]1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]12 1170768 DMIINQQUSNAUCJ-FPMFRTRJSA-N 447.456 5.450 0 50 IKAA CCOc1ccc(-c2csc(NC(=O)c3ccccc3OC)c2C(=O)OC(C)C)cc1 2101481 IQBBHZMPBLKKJZ-UHFFFAOYSA-N 439.533 5.640 0 50 IKAA CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)c1ccc(C)cc1 2276936 DZQAKRWPHLXVSK-UHFFFAOYSA-N 441.552 6.820 0 50 IKAA CCOP(=O)(OCC)[C@H](Nc1ccc(Br)cc1)c1ccc(Cl)cc1 2495577 FHJZPXMUUJOWBJ-KRWDZBQOSA-N 432.682 6.479 0 50 IKAA Cc1ccc(C2=N/C(=C/c3ccc(OCc4ccc(Cl)cc4Cl)cc3)C(=O)O2)cc1 2980609 RADGXZKLKZMMNS-WSDLNYQXSA-N 438.310 6.225 0 50 IKAA O=C(COc1c(Cl)cc(Cl)c(Cl)c1Cl)Nc1cccc(C(F)(F)F)c1 4541974 GLVXXPUNFCOGAG-UHFFFAOYSA-N 433.040 6.337 0 50 IKAA CCOc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 6601761 FZRVRLNSLVYLIC-UPVQGACJSA-N 439.342 6.634 0 50 IKAA CCCCOc1ccccc1C(=O)Nc1nnc(SCc2ccc(Cl)cc2)s1 8917599 LOLYZXDCXMFVSL-UHFFFAOYSA-N 433.986 5.915 0 50 IKAA COc1ccccc1NC(=O)c1c(NC(=O)c2ccccc2F)sc2c1CCCCC2 9994921 KKLQBRCESWUHCG-UHFFFAOYSA-N 438.524 5.669 0 50 IKAA Cc1ccc(CN(C)Cc2nnc(SCc3ccncc3)n2-c2cccc(Cl)c2)o1 14983943 AHUJNKXPASNCPG-UHFFFAOYSA-N 439.972 5.141 0 50 IKAA COc1cc(-c2cccc(OC)c2OC)cc2c1OCCN([C@H](C)CCc1ccccc1)C2 15071700 ITDMIJMWIYDKEO-HXUWFJFHSA-N 447.575 5.595 0 50 IKAA COc1ccc([C@@H]2CC(c3ccc(Br)cc3)=NN2C(=O)Cc2ccccc2)cc1 16383457 CMSRRYQWPGURQP-QHCPKHFHSA-N 449.348 5.378 0 50 IKAA CCOc1ccc2c(c1)[C@H]1CC(c3ccccc3)=NN1[C@H](c1cccc(OC)c1OC)O2 25582913 YOBSMYXMJKDADT-GJZUVCINSA-N 430.504 5.345 0 50 IKAA CCn1c2ccc(I)cc2c2cc(I)ccc21 25693157 KMCBWMCQDXPDMI-UHFFFAOYSA-N 447.057 5.024 0 50 IKAA O=C(NC[C@H](c1ccccc1)N1CCCCC1)c1cc(-c2ccc3c(c2)CCCC3)on1 32622651 ZJBOBFPCHJSZKB-RUZDIDTESA-N 429.564 5.177 0 50 IKAA COC1CCN(c2ccc(NC(=O)c3cc4c(C)cc(F)cc4[nH]3)cc2C(F)(F)F)CC1 170629558 BFWCDZVLOWEMJN-UHFFFAOYSA-N 449.448 5.502 0 50 IKAA COc1ccc([C@H]2N[C@@H](c3ccc(OC)cc3)[C@@H](C)[C@](O)(Cc3ccccc3)[C@H]2C)cc1 245294888 BTUTYNXWDXRDAN-WJIXSLGCSA-N 431.576 5.335 0 50 IKAA CC(=O)O[C@@H]1CC[C@]2(C)C(=CC=C3C2=CC[C@]2(C)[C@@H]3CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C)C1 254692668 USXNJOVHHSKEBV-QCSQMFPJSA-N 436.680 7.822 0 50 IKAA Cc1nccn1C[C@@H]1CCCN(Cc2cccc(OCc3c(F)cccc3Cl)c2)C1 826621825 NCHRVTUQOIITEZ-HXUWFJFHSA-N 427.951 5.475 0 50 IKAA O=C(Nc1cccnc1OC(F)F)N[C@H]1CCCCc2cc(Br)ccc21 1875319076 YOTWJCNCQSIRSX-AWEZNQCLSA-N 426.261 5.035 0 50 IKAA COc1cc(N2CCc3ccccc3[C@H]2CCCc2ccccc2)nc(C(F)(F)F)n1 1875342886 LRRHMPVSLMNCRZ-HXUWFJFHSA-N 427.470 5.631 0 50 IKAA CC1(C)OCCN(C(=O)c2ccc(Br)cc2C(F)(F)F)[C@H]1c1ccccc1 1875347496 WAJVBFYKTWODDK-KRWDZBQOSA-N 442.275 5.460 0 50 IKAA Cc1ccc(CN2C(=O)CS[C@H]2c2cn(-c3ccccc3)nc2-c2ccccc2)cc1 634762 KBVYUYNUCNIYTI-SANMLTNESA-N 425.557 5.622 0 50 IKAA Cc1ccc(-n2c(SCc3cccc(C(F)(F)F)c3)nnc2-c2ccncc2)cc1 1088261 YRIYIYWBXUVDCX-UHFFFAOYSA-N 426.467 5.949 0 50 IKAA Cc1ccc(-n2c(SCc3cc(C)ccc3C)nc3sc4c(c3c2=O)CCCC4)cc1 2259945 MPIVEOBOVVEVDZ-UHFFFAOYSA-N 446.641 6.544 0 50 IKAA O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)C(c1ccccc1)c1ccccc1 2836649 CZFLAFGLRUVXFR-UHFFFAOYSA-N 440.465 5.313 0 50 IKAA CCCC(=O)Nc1cccc(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1 2865268 KXFISXCYTCMNLZ-UHFFFAOYSA-N 429.545 6.263 0 50 IKAA CCOc1cc(C(=O)NCCC(c2ccccc2)c2ccccc2)cc(OCC)c1OCC 8455694 JUAAZGBNVDPNCQ-UHFFFAOYSA-N 447.575 5.835 0 50 IKAA CCSc1ccccc1C(=O)Nc1ccccc1C(=O)N1CCN(c2ccccc2)CC1 19643890 IIWJROFLUOJEQP-UHFFFAOYSA-N 445.588 5.013 0 50 IKAA Cc1ccc(Cn2nc(C)c3c(C(F)F)cc(-c4ccc(Br)cc4)nc32)cc1 20603146 PQBMCDGBBFBGBL-UHFFFAOYSA-N 442.307 6.464 0 50 IKAA CCOc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccco3)nc21 20604178 CENQVEUQIZCSEA-UHFFFAOYSA-N 433.411 5.121 0 50 IKAA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@]45C[C@@H](CC[C@]4(C)[C@@H]3CC[C@@]21C)OC(=O)O5 36371822 XTMAJTPGFYBLQI-GGSZOQNYSA-N 440.668 7.708 0 50 IKAA Cc1ccc([C@H]2Cn3nc(-c4nc(-c5cccc(C(F)(F)F)c5)no4)cc3CO2)cc1 263618598 UOEAGVILGIWMHU-LJQANCHMSA-N 426.398 5.199 0 50 IKAA CC(C)[C@H](C(=O)O)N(Cc1ccccc1)C(=O)OCC1c2ccccc2-c2ccccc21 306601858 KNHSCUQJFCGJNS-RUZDIDTESA-N 429.516 5.547 0 50 IKAA CCOc1ccc(C(=O)N[C@@H](C)c2sc(-c3ccc(Br)cc3)nc2C)cn1 1875319099 YVMPCYWXXYOXRV-LBPRGKRZSA-N 446.370 5.166 0 50 IKAA O=C(NC[C@@H]1CN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC12CCC2)C(F)(F)F 2325828297 DEAVOZQITUIZOH-QUCCMNQESA-N 436.905 5.210 0 50 IKAA Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)c1cc(Br)ccc1Cl 989644 FLBXNECNRMPJRZ-UHFFFAOYSA-N 442.700 5.866 0 50 IKAA CCOc1ccc(C(=O)Nc2ccc(NC(=O)c3cccs3)cc2)cc1Br 1176881 XOBMTHPDNDWFSM-UHFFFAOYSA-N 445.338 5.414 0 50 IKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2)c2cc(C)ccc2C)cc1 1187139 XHWBCIDOBQRXJS-UHFFFAOYSA-N 442.968 5.099 0 50 IKAA O=C(Nc1ccc(C(=O)Nc2cccc3ccccc23)cc1)c1ccc(OC(F)F)cc1 1207398 YNVDDEODJKKLBP-UHFFFAOYSA-N 432.426 5.946 0 50 IKAA O=C(CSc1nnc(SCc2cccc3ccccc23)s1)Nc1ccc(F)cc1 1816968 OUGBKLRCWYLTNW-UHFFFAOYSA-N 441.578 5.854 0 50 IKAA CCn1c(SCC(=O)Nc2cccc3ccccc23)nc2sc3c(c2c1=O)CCCC3 2394611 XDFAIGXMKFNUHU-UHFFFAOYSA-N 449.601 5.241 0 50 IKAA Cc1ccc2oc(-c3ccc(C)c(NC(=O)C(c4ccccc4)c4ccccc4)c3)nc2c1 2881831 UNSVJEBPRQHTQI-UHFFFAOYSA-N 432.523 6.882 0 50 IKAA CCCOc1cccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4ccccc4o3)c2)c1 2983657 MTGFHVQYKCHKFT-UHFFFAOYSA-N 447.516 5.116 0 50 IKAA O=C(NC1(c2ccccc2)CC1)c1ccc(C(=O)N(C2CCCCC2)C2CCCCC2)cc1 3622383 MKGXTOWCLUBYAD-UHFFFAOYSA-N 444.619 6.213 0 50 IKAA CC(C)=CC[C@@H](O)[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 6030265 KKWJCGCIAHLFNE-KFPHZHIMSA-N 442.728 7.450 0 50 IKAA C[C@@H]1CCN(C(=O)CSc2nc3c(c(C(F)(F)F)n2)CCc2ccccc2-3)[C@H](C)C1 9556692 ZYRVCLZZVJSJRM-ZIAGYGMSSA-N 435.515 5.000 0 50 IKAA O=S(=O)(Nc1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2)cc1)c1ccccc1 12377093 KWUJJKDYYRLPHP-UHFFFAOYSA-N 443.450 5.359 0 50 IKAA CC1(C)C[C@H](NCc2cc3ccc(Cl)cc3nc2OCCOc2ccccc2)CCO1 15002261 VNTGLTNCNUYLPP-OAQYLSRUSA-N 440.971 5.393 0 50 IKAA COCc1cc(C)nc2c1C(=O)N[C@H](c1ccc(Cl)c(Cl)c1)N2Cc1ccccc1 15022017 ZWNRQWRYKHXRDH-NRFANRHFSA-N 442.346 5.292 0 50 IKAA COc1ccc(S[C@@H]2C[C@@H](C(=O)Nc3ccc4sc(C)nc4c3)N(C(C)C)C2)cc1 19759053 RLTVNCBBLKUKDV-CTNGQTDRSA-N 441.622 5.195 0 50 IKAA O=c1[nH]c(=S)n(C2CCCC2)c2nc(-c3ccc(Cl)c(Cl)c3)cc(C(F)F)c12 20615133 HKDYJIHGZBYMLM-UHFFFAOYSA-N 442.318 6.481 0 50 IKAA CCCC[Sn](CCCC)(CCCC)c1nc(SC)ncc1Cl 169822431 BEAZTYRRUVEVMV-UHFFFAOYSA-N 449.680 5.908 0 50 IKAA CCCC[Sn](CCCC)(CCCC)c1ncccc1OCOC 196240664 FSMHIWOYDLZDLY-UHFFFAOYSA-N 428.205 5.120 0 50 IKAA C[C@]1(O)c2ccccc2[C@]2(O)[C@@H]1[C@H](c1ccccc1)[C@@H](c1ccccc1)[C@]2(O)c1ccccc1 247999578 FDVCVRVOUODMNO-VUSYKXIMSA-N 448.562 5.181 0 50 IKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H]([C@@H](C)CCCC(C)C)[C@]4(C)CC[C@H]32)C1 253498484 XUGISPSHIFXEHZ-JPICPFBJSA-N 428.701 7.960 0 50 IKAA biogenic,in-vitro CC(=O)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C 254746229 XRPYRCCVSZYAQT-ZPVFDEIFSA-N 428.657 6.893 0 50 IKAA CC(C)Oc1ccc(-c2noc(-c3cc4n(n3)C[C@@H](c3ccc(Cl)cc3)OC4)n2)cc1 263615114 APILYPKOAVPIFL-NRFANRHFSA-N 436.899 5.312 0 50 IKAA COc1cccc([C@H](C)c2noc(Cc3c(C)[nH]c4ccc(Br)cc34)n2)c1 1775986995 NMCJDIQSTYQDGF-LBPRGKRZSA-N 426.314 5.373 0 50 IKAA COc1ccc(-c2oc3c(O)c4oc(=O)cc(-c5ccccc5)c4cc3c2CC(=O)O)cc1 1848442600 BTIZCWPJMUXIMK-UHFFFAOYSA-N 442.423 5.215 0 50 IKAA Cc1ccc2c(Cl)c(C(=O)N(Cc3ccc(C(C)(C)C)cc3)c3ccccn3)sc2c1 1857799172 PWNWCPWZVVQQRO-UHFFFAOYSA-N 449.019 7.403 0 50 IKAA Cc1ccn2c(=O)c(C(=O)Nc3ccc(Oc4ccccc4C(F)(F)F)cc3)cnc2c1 1875279509 QPLMJZNBMOBTEK-UHFFFAOYSA-N 439.393 5.066 0 50 IKAA C[C@@H](NC(=O)Nc1ccc2c(c1)SCC(=O)N2)c1ccc(Oc2ccccc2)c(F)c1 1875362658 OEJIUFXTIFVUQQ-CQSZACIVSA-N 437.496 5.545 0 50 IKAA C[C@@H]1CCc2c(sc(NC(=O)c3ccccc3Cl)c2C(=O)NCc2ccco2)C1 708356 LZCQTNGEQZKHIJ-CYBMUJFWSA-N 428.941 5.302 0 50 IKAA CCOc1ccc(NC(=O)c2c(NC(=O)c3cccs3)sc3c2CCCC3)cc1 953702 RJOXUOJUTKTXGJ-UHFFFAOYSA-N 426.563 5.592 0 50 IKAA COc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4F)CC3)c3ccccc3n2)cc1 1111829 WBPVIFZFEPCRDG-UHFFFAOYSA-N 441.506 5.012 0 50 IKAA Cc1c(OC(=O)c2ccco2)ccc2c(=O)c(-c3nc4ccccc4s3)c(C(C)C)oc12 1159461 BIMHLLVPBGMTHE-UHFFFAOYSA-N 445.496 6.314 0 50 IKAA biogenic COc1ccc(C(=O)N/C(=C\c2cccc3ccccc23)C(=O)Nc2ccc(C)cc2)cc1 1214564 YSXHFKMMPFVZQW-ITYLOYPMSA-N 436.511 5.566 0 50 IKAA CCCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)C[C@@H](C(C)C)OC3 1773575 FBFYDFMRBORNDR-KRWDZBQOSA-N 430.595 5.055 0 50 IKAA O=C(N[C@@H](Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl)c1ccco1 2053452 LYCNQMPGSRAFSQ-GFCCVEGCSA-N 436.044 5.490 0 50 IKAA S=C(Nc1cnn(Cc2ccccc2Cl)c1)N(Cc1ccccc1)Cc1ccccc1 2732895 DOYIFXBAHVVCRQ-UHFFFAOYSA-N 447.007 5.984 0 50 IKAA O=C(COc1ccc(Cl)cc1Br)Nc1cc(Cl)c(Cl)cc1Cl 2842835 QKJFGTINGXGICA-UHFFFAOYSA-N 443.939 6.080 0 50 IKAA O=C(Nc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1)c1ccccc1Cl 2982958 CMHMFSHOVPXSNV-UHFFFAOYSA-N 440.930 6.363 0 50 IKAA COc1cc(CNc2ccc(CNc3ncn[nH]3)cc2)cc(Cl)c1OCc1ccccc1 8682784 UHPMYWRZRUUZKR-UHFFFAOYSA-N 449.942 5.270 0 50 IKAA COc1ccc(NC(=O)CCC2CCN(CC3=CC[C@H]4C[C@@H]3C4(C)C)CC2)c(OC)c1 11775532 WRFDJSJKROOXST-UNMCSNQZSA-N 426.601 5.127 0 50 IKAA O=C(CC[C@H]1CCCN(Cc2nc3ccccc3[nH]2)C1)Nc1ccc(C(F)(F)F)cc1 12302079 HXYMRPQZLDIWLM-MRXNPFEDSA-N 430.474 5.213 0 50 IKAA Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CN1CCCC[C@H]1CCN1CCCC1=O 12454763 LPHUPCZQCFWKLK-IBGZPJMESA-N 435.490 5.036 0 50 IKAA O=c1cc(Cc2ccccc2)[nH]c2c(-c3cccc4ccccc34)c(Cc3ccccc3)nn12 15658943 DRXAKRWSEOIVPC-UHFFFAOYSA-N 441.534 6.024 0 50 IKAA COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)N(Cc1cccc(Cl)c1)CC2 19732543 RPBGYMCXNLUKRG-XMMPIXPASA-N 428.359 6.158 0 50 IKAA OC1(c2ccc(Br)cc2)CCN(Cc2ccc3c(c2)Cc2ccccc2-3)CC1 23280119 HSXJLGZQGHUQMB-UHFFFAOYSA-N 434.377 5.504 0 50 IKAA COc1ccc(Br)cc1[C@H]1Oc2ccccc2[C@H]2CC(c3ccccc3)=NN21 25583366 FQEXLYZAJNXJBL-NFBKMPQASA-N 435.321 5.700 0 50 IKAA COc1cc(Nc2nc3c(s2)CCC[C@H]3c2ccc(F)cc2)ccc1-n1cnc(C)c1 95641921 UCGDOBMXNQTSSO-IBGZPJMESA-N 434.540 5.997 0 50 IKAA Cc1ccc(Oc2nc3cc(-c4ccc5c(ccn5C)c4)c(Cl)cc3[nH]2)cc1C(=O)O 95921139 FHWSAZXFPUMKFL-UHFFFAOYSA-N 431.879 6.174 0 50 IKAA in-vitro CC(=O)O[C@@H]1C=C2CC[C@H]3[C@@H](CC[C@]4(C)[C@@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@H]34)[C@@]2(C)CC1 257350687 ZHJLBJGONRECQF-KVVWEISHSA-N 442.728 8.206 0 50 IKAA COc1ccc(C(=O)Nc2sc(C)c(-c3ccc(OC)cc3)c2C(=O)OC(C)C)cc1 648368 BHHREMDDDBGQQU-UHFFFAOYSA-N 439.533 5.558 0 50 IKAA CCOC(=O)c1c(NC(=O)COc2cc(C)ccc2C(C)(C)C)sc(C(C)=O)c1C 729766 FTLOOFKDJIUJGX-UHFFFAOYSA-N 431.554 5.059 0 50 IKAA C[C@H]1CCC[C@H](C)N1C(=O)CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1 890824 HKYSASGQCBUYAO-STQMWFEESA-N 427.467 5.183 0 50 IKAA Cc1c(Cl)cccc1NC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 1062707 ILXUFWQQRJBVAK-UHFFFAOYSA-N 435.863 5.145 0 50 IKAA biogenic Cc1cccc(C)c1NC(=O)CSc1nnc(Cc2cccs2)n1-c1ccccc1 1113618 QNNIWLJCEUMGSL-UHFFFAOYSA-N 434.590 5.267 0 50 IKAA CCc1ccc(OCC(=O)Nc2cccc(NC(=O)c3ccc(Cl)cc3Cl)c2)cc1 1165908 CXFRWMXTXHPGLW-UHFFFAOYSA-N 443.330 5.826 0 50 IKAA COc1ccc(/C=C/C(=O)N2c3ccc(C)cc3-c3c(ssc3=S)C2(C)C)cc1 1744496 XEKAQYSJDDURSW-XYOKQWHBSA-N 439.627 6.818 0 50 IKAA COc1ccc(-n2c(SCc3ccccc3F)nnc2-c2ccc(C(C)(C)C)cc2)cc1 1810626 OMRXPKXOTFXCKQ-UHFFFAOYSA-N 447.579 6.672 0 50 IKAA Cc1ccc(-n2c(SCc3ccccc3Cl)nnc2-c2ccc(Cl)cc2)cc1 1820954 JUWIKACBRMYBON-UHFFFAOYSA-N 426.372 6.842 0 50 IKAA Cc1ccc(C)c(-n2c(SCC(=O)c3ccc(Cl)cc3)nc3ccccc3c2=O)c1 2597196 HHQUOVBNMQZGGA-UHFFFAOYSA-N 434.948 5.631 0 50 IKAA O=C(COc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl)NC1CCCCCCC1 2825571 KOLPHXUNRBAWQG-UHFFFAOYSA-N 439.939 5.721 0 50 IKAA CCc1ccccc1NC(=O)c1cc(Cl)cc(Cl)c1NC(=O)c1ccc(OC)cc1 2835431 FZWBVRDYIJVWSC-UHFFFAOYSA-N 443.330 6.069 0 50 IKAA CCOc1ccc([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)cc1 2874152 GOVLRXODZMGFFG-QHCPKHFHSA-N 442.544 5.733 0 50 IKAA COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1cc2ccccc2cc1OC 2880712 HDEMAABPITZQJY-UHFFFAOYSA-N 440.524 6.386 0 50 IKAA COc1ccccc1[C@H](CC(=O)N[C@H]1CCOC(C)(C)C1)c1ccc(OC(C)C)cc1 4038661 BWVVFDXHZUGULT-NZQKXSOJSA-N 425.569 5.078 0 50 IKAA biogenic O=C(C[C@H](c1ccc(Cl)cc1Cl)[C@@H]1CCCCCCC1=O)c1cccc(Cl)c1 4531626 JNXAWFVKNDYXBE-VQTJNVASSA-N 437.794 7.543 0 50 IKAA Cc1ccn2cc(C(=O)N3CCC[C@@H](C(=O)c4ccc(-c5ccccc5)c(F)c4)C3)nc2c1 12432864 XDBNSXUNNFHYKR-OAQYLSRUSA-N 441.506 5.184 0 50 IKAA COc1cccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3C2CCCCC2)c1 19912660 XRHXGICKFIGAPT-JTHBVZDNSA-N 441.369 5.908 0 50 IKAA CCOC(=O)c1cc(C(=O)c2ccc(-c3ccccc3)cc2)n2cnc(-c3ccccc3)cc12 25584440 WISPYXBJIUOYJZ-UHFFFAOYSA-N 446.506 6.076 0 50 IKAA CC(C)CCOc1ccc2[nH]c(-c3cc(NCCc4cn5c(n4)SCC5)ccn3)cc2c1 225465602 ZEZDSIPQOIACMB-UHFFFAOYSA-N 447.608 5.612 0 50 IKAA O=C(Nc1cccc(NC(=O)c2ccccc2)c1NC(=O)c1ccccc1)c1ccccc1 230138556 UADVZVAUXCZETR-UHFFFAOYSA-N 435.483 5.444 0 50 IKAA C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(C(=O)Oc4ccc(Cl)cc4Cl)cc3)C(=O)[C@H]2C1 239402513 QTCJFMOFDDJBDD-DQYPLSBCSA-N 432.303 5.138 0 50 IKAA COc1ccc([C@H]2N[C@@H](c3ccc(OC)cc3)[C@@H](C)[C@](O)(Cc3ccccc3)[C@@H]2C)cc1 245294881 BTUTYNXWDXRDAN-FGVFXKJMSA-N 431.576 5.335 0 50 IKAA CCOc1ccc([C@@H]2Cn3nc(-c4nc(-c5ccc(OC(C)C)cc5)no4)cc3CO2)cc1 263615823 FIZAARSONRTOEQ-QHCPKHFHSA-N 446.507 5.058 0 50 IKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C(C)C)[C@@H](c3cc(F)c(F)c(F)c3)C2=C1O 409413813 JNPAMFHAWDITSP-HXUWFJFHSA-N 439.437 5.489 0 50 IKAA CN(C)[C@](C)(Cc1nc(-c2ccc(Oc3ccccc3)cc2)nn1-c1ccccc1)C(F)F 1875349463 YFCMXXZHZVIUNQ-AREMUKBSSA-N 448.517 5.855 0 50 IKAA COc1ccc(-c2nc3[nH]nc(Cc4ccccc4)c3c3cc(OC)c(OC)cc23)cc1 690010 RPVMWGXXSSPACB-UHFFFAOYSA-N 425.488 5.395 0 50 IKAA C[C@H]1CCc2c(sc(NC(=O)c3ccccc3Cl)c2C(=O)NCc2ccco2)C1 708355 LZCQTNGEQZKHIJ-ZDUSSCGKSA-N 428.941 5.302 0 50 IKAA COc1cccc(-c2nc(-c3ccc(NC(=O)c4ccc(Br)o4)cc3)no2)c1 908856 DDLJJZSGRBKCIA-UHFFFAOYSA-N 440.253 5.020 0 50 IKAA CCOC(=O)c1c(NC(=O)COc2ccc(-c3ccccc3)cc2)sc(C(C)=O)c1C 949308 OUZCRRGYBISSDC-UHFFFAOYSA-N 437.517 5.120 0 50 IKAA COc1ccc(C(=O)Oc2c(Sc3ccccc3)c(C)nn2C(C)(C)C)cc1OC 1133249 YOMPMRMAWOTKTF-UHFFFAOYSA-N 426.538 5.334 0 50 IKAA O=C(Nc1ccccc1C(=O)NCc1ccco1)c1ccc(CSc2ccccc2)cc1 1148651 MVOBAWVFRBSZLX-UHFFFAOYSA-N 442.540 5.754 0 50 IKAA CCCCCC(=O)N[C@H](NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl 3039572 PRHSPRPNARICDD-QGZVFWFLSA-N 446.831 5.519 0 50 IKAA Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)Cc3cccc4ccccc34)cc2)cc1 6270010 WPKAPQQQZRUCIK-UHFFFAOYSA-N 430.529 5.130 0 50 IKAA CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O 8444968 ZHTXAJWWCUBDLN-GJZGRUSLSA-N 435.929 5.075 0 50 IKAA O=C(CSc1nn(-c2ccccc2)c(=S)s1)n1c2c(c3ccccc31)CCCC2 8836109 PXPCUWGCAGIOKR-UHFFFAOYSA-N 437.615 5.929 0 50 IKAA COc1ccccc1CNc1nc(C)c(-c2ccn(CCCc3cccc(C)n3)n2)s1 11783778 BPOHAZFXFIWZMH-UHFFFAOYSA-N 433.581 5.272 0 50 IKAA COc1ccc(NC(=O)CCC2CCN(Cc3ccc4ccccc4c3)CC2)c(OC)c1 12206411 KTKWUSFNFKKVLS-UHFFFAOYSA-N 432.564 5.488 0 50 IKAA CC1(C)[C@H]2CC[C@]1(C)CN(C[C@@H](O)Cn1c3ccc(Cl)cc3c3cc(Cl)ccc31)C2 12562234 IVFYNVUWEOJAST-IRYIGKPUSA-N 445.434 6.220 0 50 IKAA O=C(/C=C/c1ccccc1)NC(=S)Nc1cccc(NC(=O)c2cccc(Cl)c2)c1 15746756 KSEARLBJQSKHHB-OUKQBFOZSA-N 435.936 5.119 0 50 IKAA Cc1[nH]c2ccccc2c1C(=O)CSc1nnc(Cc2cccs2)n1-c1ccccc1 16426421 AWMQDHRZKDUBPK-UHFFFAOYSA-N 444.585 5.684 0 50 IKAA Fc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2cccc(F)c2)cc1 39944183 WPDKSIHFDSWLRC-UNMCSNQZSA-N 441.275 5.970 0 50 IKAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C 257348353 DVIUCIPCTDVQAP-ALFKCHRBSA-N 432.645 6.166 0 50 IKAA C[C@@]1(Cc2ccccc2C(F)(F)F)CCCN1C(=O)Nc1ccc(C(F)(F)F)cc1 1875306284 ZHDRJDIZIPEWPX-IBGZPJMESA-N 430.392 6.353 0 50 IKAA O=C(NCc1ccc(Oc2ccccc2)cc1)Nc1cc(F)c(Br)cc1F 1875353403 RPQOUGYIAQGNFH-UHFFFAOYSA-N 433.252 5.841 0 50 IKAA Cc1sc(NC(=O)C2CC2)c(C(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)c1C 2325822873 SZQFYMOIQHLBSR-UHFFFAOYSA-N 432.973 5.050 0 50 IKAA Nc1c(C(=O)c2ccc3c(c2)OCO3)sc2nc(-c3cccs3)cc(C(F)(F)F)c12 658960 FLDHSQAAYKZQDE-UHFFFAOYSA-N 448.447 5.586 0 50 IKAA COc1ccc(N[C@@H]2c3cccc4cccc(c34)[C@H]2NS(=O)(=O)c2ccccc2)cc1 921734 KBTDSMFTEQFISH-JWQCQUIFSA-N 430.529 5.035 0 50 IKAA COc1cc(C(=O)Nc2cccc(-c3nc4cc(C)cc(C)c4o3)c2)cc(OC)c1OC 1143914 FHVGSEHWCGJLES-UHFFFAOYSA-N 432.476 5.390 0 50 IKAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1sc2c(c1C(N)=O)CCCCCC2 2086477 RGXVTDNVAIWIEN-NSHDSACASA-N 441.380 5.219 0 50 IKAA CCCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)c1cccnc1Cl 2091061 WPEYEOFHUKOYKE-UHFFFAOYSA-N 435.332 5.936 0 50 IKAA COc1ccc(-c2nnc(SCc3ccc(F)cc3)n2-c2ccc(Cl)cc2)cc1 2698946 VTXODJABZWUTJS-UHFFFAOYSA-N 425.916 6.028 0 50 IKAA CC(C)(C)NC(=O)CSc1nnc(COc2ccc3ccccc3c2)n1-c1ccccc1 2742622 BUHFYPVLKYXJGA-UHFFFAOYSA-N 446.576 5.006 0 50 IKAA O=C(CC(c1ccccc1)c1ccccc1)Nc1nnc(Cc2ccc(Cl)cc2)s1 2813584 AGJNHSDJDPQAFE-UHFFFAOYSA-N 433.964 5.943 0 50 IKAA Cc1ccc(OCCCOc2ccc(Cl)cc2/C=C2/N=C(c3ccco3)OC2=O)cc1 2822358 QBFANGLTCGKSHA-HMMYKYKNSA-N 437.879 5.434 0 50 IKAA CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(-c4ccccc4)cc3)C(=O)[C@H]12 2956440 IJAAEBPVNRLUHP-BDELYBFDSA-N 441.530 5.924 0 50 IKAA Cc1cc(C)c2oc(-c3ccc(NC(=O)c4sc5ccccc5c4Cl)cc3)nc2c1 2969267 WUFSSKYYKNEYMP-UHFFFAOYSA-N 432.932 7.232 0 50 IKAA O=C(/C=C/c1ccccc1)N[C@@H](Oc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl 3019010 HBQWZCZPPVPNGN-FSNWXROXSA-N 439.553 5.898 0 50 IKAA Cc1ccc(O)c(NC(=O)c2nn3c(C(F)(F)F)cc(-c4ccccc4)nc3c2Cl)c1 3056934 GWAPOBZQZAUVDZ-UHFFFAOYSA-N 446.816 5.335 0 50 IKAA Cc1ccc(-c2cn3c(n2)sc2cc(C(=O)N[C@@H]4CCCc5ccccc54)ccc23)cc1 8588615 IFYIOCKACUFHCS-JOCHJYFZSA-N 437.568 6.332 0 50 IKAA CCCC[Sn](CCCC)(CCCC)c1ccc(C(F)(F)F)nc1 169822300 YHSXJEYVXPPZAC-UHFFFAOYSA-N 436.150 6.157 0 50 IKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccc(F)cc2)cc1OC 245238419 NQPPCBDIQANLQL-RDPSFJRHSA-N 438.886 5.739 0 50 IKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@H]([C@H](C)/C=C/CC(C)C)CC[C@H]32)C1 257348213 CJUZRVVXJPNXNH-RJCSXYOLSA-N 426.685 7.736 0 50 IKAA O=C(Nc1cccc(-c2ccc(O)nn2)c1)[C@H]1CCCC[C@H]1c1nc2ccccc2s1 1875257908 VNJHXBKBHUWQRB-ZWKOTPCHSA-N 430.533 5.371 0 50 IKAA COc1cc(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)c(OC)cc1Cl 678872 KUNHKTRBWVDYQA-UHFFFAOYSA-N 440.952 5.002 0 50 IKAA O=C(Nc1cc(Cl)ccc1Cl)C1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 1156318 DEHZHGYRZUMZTB-UHFFFAOYSA-N 446.161 5.791 0 50 IKAA CC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccccc4)nc3c2)cc1 1172286 AXMMPNLMSDDOOT-UHFFFAOYSA-N 431.517 5.409 0 50 IKAA O=C(Nc1ccccc1C(F)(F)F)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12 1204038 BGZUGTHRIXMJKK-UHFFFAOYSA-N 440.303 5.279 0 50 IKAA COc1ccc(Br)cc1C(=O)Nc1ccc2oc(-c3ccccc3F)nc2c1 1207114 QXOVVKBFRXEIKD-UHFFFAOYSA-N 441.256 5.657 0 50 IKAA Cc1cc(C)cc(NC(C(=O)Nc2ccc(C(C)C)cc2)(c2ccccc2)c2ccccc2)c1 2105525 CCQBJHGKCBEHAW-UHFFFAOYSA-N 448.610 7.421 0 50 IKAA Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC(c1ccccc1)c1ccccc1 2316179 MFQKWYRDHPKTGP-UHFFFAOYSA-N 437.326 6.476 0 50 IKAA CCn1cc([C@@H](C)NC(=O)c2cc(-c3ccc(C(C)(C)C)cc3)nc3ccccc23)c(C)n1 2760345 AFTSZJAFPUKFDD-GOSISDBHSA-N 440.591 6.215 0 50 IKAA CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1-c1ccc(Cl)c(Cl)c1 2842968 XDDPGNSAHJDXES-UHFFFAOYSA-N 449.407 6.126 0 50 IKAA Cc1cc(C)cc(NC(=O)COc2cc3oc(=O)cc(-c4ccccc4)c3cc2Cl)c1 2854099 MXGPJKFPZYUQMC-UHFFFAOYSA-N 433.891 5.748 0 50 IKAA COc1ccc2nc(NC(=S)NC(=O)c3ccc(OCc4ccccc4)cc3)sc2c1 2880941 VNXHLWJOXZWJAF-UHFFFAOYSA-N 449.557 5.011 0 50 IKAA O=c1c2c3c(sc2nc(SCc2nc4ccccc4[nH]2)n1-c1ccccc1)CCC3 6460705 MBAYPCAOGXLJOB-UHFFFAOYSA-N 430.558 5.105 0 50 IKAA O=C(Nc1ccc(-c2nc3ccccc3s2)c(O)c1)c1ccc(Br)cc1 8589783 GVLLDISRPAYZPJ-UHFFFAOYSA-N 425.307 5.684 0 50 IKAA CCC(=O)N(CC[C@H](c1ccc(F)cc1)[C@H]1CCOC(C)(C)C1)Cc1ccc(OC)cc1 9348960 HKHWZECEUFOPFX-WIOPSUGQSA-N 441.587 5.952 0 50 IKAA CCc1ccc(N2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)[C@@H](c4ccccc4)N3C2=S)cc1 9972894 ARBHSBYZRDRHTI-UKILVPOCSA-N 437.568 5.378 0 50 IKAA CC(C)/C=C/CN1CCC([C@H](Cc2ccccc2)N(C(=O)c2ccccn2)C2CC2)CC1 12325844 NVPBNPOYZCMOEX-FLXGOCGUSA-N 431.624 5.222 0 50 IKAA COc1ccc(OC[C@H]2CCCN(Cc3nc(-c4ccc(F)c(OC)c4)oc3C)C2)cc1 12575333 UUCLJVQBOBDWTI-SFHVURJKSA-N 440.515 5.097 0 50 IKAA Cc1ccc([C@H](C)NC(=O)c2cc(C)nc3onc(-c4ccc5c(c4)OCO5)c23)c(C)c1 13641579 FIGIVEWJFZCWBO-INIZCTEOSA-N 429.476 5.035 0 50 IKAA Cc1ccccc1-c1cc2c(c(O[C@H]3CCOC3)c1)OCCN(Cc1sccc1C)C2 14992389 PCJLIEUEBNDPNL-QFIPXVFZSA-N 435.589 5.594 0 50 IKAA O=C(c1cc(-c2cccc(Cl)c2)nc2ccccc12)N1CCC(Cc2ccccc2)CC1 19633055 ASPBJFXWKZHSFW-UHFFFAOYSA-N 440.974 6.650 0 50 IKAA COc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc5ccccc5c4)=NN23)cc1 25577148 SSHVRSKIJMVKPD-VPUSJEBWSA-N 440.930 6.744 0 50 IKAA c1cncc(CN(Cc2cccc(-n3cccn3)c2)C[C@H]2CCCN(C3CCCCC3)C2)c1 67846711 DNYQGOODPLIZLG-AREMUKBSSA-N 443.639 5.314 0 50 IKAA COc1ccc(C2=NN3[C@H](C(=O)c4ccc(Cl)cc4)Oc4ccccc4[C@@H]3C2)cc1OC 248146127 WMPBXJROCGQPSD-CPJSRVTESA-N 448.906 5.110 0 50 IKAA CC(C)[C@@H]1CC[C@H](C)C[C@H]1O[P@](=O)(NC(C)(C)C)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C 263621498 BMFRSUUPDIARMS-NNYNENLHSA-N 429.626 7.437 0 50 IKAA COc1ccc([C@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4CC(C)C)cc1 888089834 KLWDSPAVOUMJAJ-HSZRJFAPSA-N 429.520 5.156 0 50 IKAA COc1ccc(-c2n[nH]c(SCc3nc4ccccc4n3-c3ccc(OC)cc3)n2)cc1 1875257933 UERBJTBMSGYJML-UHFFFAOYSA-N 443.532 5.120 0 50 IKAA O=C(Nc1c(Br)cc(Br)cc1Br)c1ccccc1 640950 MQMMMYYXCFHQQF-UHFFFAOYSA-N 433.925 5.226 0 50 IKAA CCOc1ccc2ccccc2c1C(=O)Nc1nc2ccc(Br)cc2s1 679916 BKVHHZUOOPFLRA-UHFFFAOYSA-N 427.323 5.863 0 50 IKAA CC[C@H]1CCc2c(sc(NC(=O)C3c4ccccc4Oc4ccccc43)c2C(N)=O)C1 694529 DXZBIWDYINQJBO-AWEZNQCLSA-N 432.545 5.238 0 50 IKAA O=C(Cn1nc(-c2ccccc2)nc1-c1ccccc1)Nc1ccc(Br)cc1 754194 HCJBFHKOSFEJOL-UHFFFAOYSA-N 433.309 5.013 0 50 IKAA CC(C)C(=O)Nc1cccc(NC(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)c1 1067273 NTLARPNNZIESTE-UHFFFAOYSA-N 426.472 5.307 0 50 IKAA Cc1ccc(C(=O)OCc2ccc(Cl)cc2Cl)cc1N1C(=O)c2ccccc2C1=O 1121590 UUKTXZHQZZWLDL-UHFFFAOYSA-N 440.282 5.459 0 50 IKAA COc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(Cl)cc4)nc3c2)c1 1174098 QRUWPMSIRICSMG-UHFFFAOYSA-N 437.908 5.284 0 50 IKAA COc1ccc(Cc2nc3c4c(-c5ccccc5)c(-c5ccccc5)oc4ncn3n2)cc1 2277703 QOXOHTLOWPIAAM-UHFFFAOYSA-N 432.483 5.804 0 50 IKAA CCn1c(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)nnc1-c1cccs1 2438138 KOPIBFZHHKAGRM-UHFFFAOYSA-N 436.562 5.550 0 50 IKAA Oc1c(Br)cc2ccccc2c1-c1c(O)c(Br)cc2ccccc12 2506658 BRTBEAXHUYEXSY-UHFFFAOYSA-N 444.122 6.596 0 50 IKAA COC(=O)c1cc(NC(=O)c2sc3cc(Cl)ccc3c2Cl)cc(C(=O)OC)c1 2861472 UPIJMXMJRKVAMX-UHFFFAOYSA-N 438.288 5.034 0 50 IKAA COc1ccc2cc(-c3n[nH]cc3CN[C@@H](c3nc4cc(C)ccc4[nH]3)C(C)C)ccc2c1 11664741 GMINVGCOMGNYJS-RUZDIDTESA-N 439.563 5.910 0 50 IKAA COc1ccccc1CN1CCC([C@H](Cc2ccccc2)N(C)C(=O)c2cccs2)CC1 11786476 NQSDSQKWWLELSW-DEOSSOPVSA-N 448.632 5.352 0 50 IKAA OC[C@]1(Cc2cccc(Cl)c2)CCCN(Cc2nc(-c3ccc(F)cc3)cs2)C1 11949054 LRWVCSHHXZZASV-QHCPKHFHSA-N 430.976 5.420 0 50 IKAA O=C(Nc1cccc(F)c1)[C@@H]1CC12CCN(C(=O)Cc1ccc(-c3ccccc3)cc1)CC2 12001977 ZCJVJEHQJHJXSY-VWLOTQADSA-N 442.534 5.303 0 50 IKAA Cc1oc(-c2cccs2)nc1CN(C)C[C@@H]1CCCN(CCc2ccc(F)cc2)C1 12471578 KFOVMCQZWDFKPG-FQEVSTJZSA-N 427.589 5.237 0 50 IKAA Clc1cccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4cccs4)=NN32)c1 13512313 VAMUOLJAIJQGGF-YLJYHZDGSA-N 445.769 6.406 0 50 IKAA Fc1cccc(Cl)c1[C@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccc(Cl)cc3)=NN21 25782876 WWUJVYCIVPUKRG-SIKLNZKXSA-N 447.724 7.028 0 50 IKAA CN1C(c2ccccc2)=C2C(=C(c3ccccc3)S[C@@H]2c2ccccc2)[C@@H]1c1ccccc1 35317316 AGWKWLAMWBICBO-QCENPCRXSA-N 443.615 7.984 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C[C@H](O)[C@@H]3[C@H]2CC[C@@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]32)C1 257356769 KDJPNDQOTCHXMI-JXVSZFNMSA-N 446.716 7.010 0 50 IKAA Cc1cc2oc(C(=O)NCc3ccc(Oc4ccc(C(C)C)cc4)cc3)c(C)c2cc1Cl 2050024883 GCHZLVPIZCLOAF-UHFFFAOYSA-N 447.962 7.549 0 50 IKAA COc1ccc2c(c1OC)[C@H](Cc1ccccc1)N1CCc3cc4c(cc3C1=C2)OCO4 625699 NCGZRLGSEHVTTI-QFIPXVFZSA-N 427.500 5.086 0 50 IKAA biogenic Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cc(Cl)ccc3C)ccc2C)cc1 1049608 ALJHWPOQISBSTC-UHFFFAOYSA-N 428.941 5.318 0 50 IKAA Cc1c(NC(=S)NC(=O)c2oc3ccccc3c2C)cccc1-c1nc2ncccc2o1 1175619 JVTGCNDMWIGVBK-UHFFFAOYSA-N 442.500 5.380 0 50 IKAA Oc1ccc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4Cl)nc3O2)cc1 2086998 PCAZKHLYCAMLFM-OAQYLSRUSA-N 448.935 5.693 0 50 IKAA O=C(NC(=S)Nc1nc(-c2ccccc2)cs1)c1ccc(OCc2ccccc2)cc1 2880757 DFQSYUDDFUCWCW-UHFFFAOYSA-N 445.569 5.516 0 50 IKAA CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(OC)cc4)cc3)nc2c1 2979122 LRDTZAVQKFPDQI-UHFFFAOYSA-N 431.517 5.193 0 50 IKAA O=C(COc1cc(Cl)c(Cl)cc1Cl)Nc1ccc(-c2nc3ccccc3o2)cc1 2986385 WWJIACJXXGILAU-UHFFFAOYSA-N 447.705 6.473 0 50 IKAA O=c1c2ccccc2nc(/C=C/c2ccccc2Cl)n1-c1cccc(C(F)(F)F)c1 12375273 UVNGWUSBFHPOHO-OUKQBFOZSA-N 426.825 6.228 0 50 IKAA S=C(Nc1ccn(Cc2cccc3ccccc23)n1)Nc1cc(Cl)ccc1Cl 13329395 UVCZJFFZDFFHGI-UHFFFAOYSA-N 427.360 6.200 0 50 IKAA Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3cc(C)n(Cc4ccccc4F)n3)cc12 20616298 ZVHCINILFBSLMA-UHFFFAOYSA-N 445.523 5.340 0 50 IKAA CC(C)[C@@H]1Oc2c(Cl)cc(Cl)cc2[C@H]2CC(c3ccc(Br)cc3)=NN12 25558672 VHCLBAZIBDWCQJ-MJGOQNOKSA-N 440.168 6.282 0 50 IKAA C[C@H]([C]1[CH][CH][CH][C]1P(C1CCCCC1)C1CCCCC1)P(C(C)(C)C)C(C)(C)C 100032592 DBQFVTUUCFCJBO-OAQYLSRUSA-N 433.621 9.334 0 50 IKAA Clc1cc(Cl)c2c(c1)[C@@H]1CC(c3ccccc3)=NN1[C@H](c1ccc3c(c1)OCO3)O2 100726710 MMVXZRVACCTCHY-CVDCTZTESA-N 439.298 5.964 0 50 IKAA Clc1cc(Cl)c2c(c1)[C@@H]1CC(c3ccccc3)=NN1[C@H](c1ccccc1Cl)O2 100729285 MBMDJBFJGOBUQY-UNMCSNQZSA-N 429.734 6.889 0 50 IKAA Clc1ccc2c(c1)[C@@H]1Oc3ccc(Cl)cc3[C@@H]3Oc4ccc(Cl)cc4[C@@H](O2)N13 196320438 FIMOUKLUPREBRQ-PCCBWWKXSA-N 432.690 6.522 0 50 IKAA Cc1cc(C)cc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2)c1 220969498 BZLCOHHGMWYZEC-UHFFFAOYSA-N 432.524 5.421 0 50 IKAA COC(=O)[C@@H]1C[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(C)C 257348586 HEASRFZDYCISJY-HAAOFEPASA-N 442.728 8.063 0 50 IKAA CC(C)c1cc(NC(=O)N[C@@H](CO)c2cccc(Cl)c2Cl)n(Cc2ccccc2)n1 1875337412 ZGNFEAQCSFASPY-IBGZPJMESA-N 447.366 5.217 0 50 IKAA CC1(C)CCC[C@H](c2nc(-c3ccc4nc[nH]c4c3)nn2-c2ccc3nccnc3c2)CC1 1875348178 ZRTJYDFTWYPFQP-KRWDZBQOSA-N 437.551 5.828 0 50 IKAA Cc1nc(N2CCC2)c2cc(-c3ccc(Cn4ccc(C(F)(F)F)n4)cc3)sc2n1 2325862468 VFPSWXHQNZMMCD-UHFFFAOYSA-N 429.471 5.140 0 50 IKAA Cc1ccc2nc(-c3cccnc3)cc(C(=O)Nc3ccc(C(=O)N4CCCC4)cc3)c2c1 1074109 LIBBSNPPTBCSPQ-UHFFFAOYSA-N 436.515 5.094 0 50 IKAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc2oc(-c3cccnc3)nc2c1 1115921 DCYISAAVJNXOMS-GFCCVEGCSA-N 428.275 5.603 0 50 IKAA CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nc2sc3c(c2c1=O)CCCC3 2384641 SRDGDVCALKABHQ-UHFFFAOYSA-N 441.622 5.013 0 50 IKAA CC(C)(C)c1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccccc2)cc1 2859726 ZKAHPCFTTCSFDH-XMMPIXPASA-N 441.502 5.975 0 50 IKAA CCOc1cc(C(=O)Nc2cc(NC(=O)CC)ccc2Cl)cc(OCC)c1OCC 2883226 YXIAQEPFRKLYDJ-UHFFFAOYSA-N 434.920 5.137 0 50 IKAA CCc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccccc4Cl)c3)nc2c1 2979344 JRXGHIVRHDKVBJ-UHFFFAOYSA-N 435.936 5.837 0 50 IKAA COc1ccc(C(C)=O)cc1CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1 3000013 JDCZMOHWNQSEOF-UHFFFAOYSA-N 449.963 6.091 0 50 IKAA O=C(Nc1ccc(Cc2ccncc2)cc1)c1ccc(CSc2ccc(Cl)cc2)cc1 8454036 SCNIFMHRNBURLQ-UHFFFAOYSA-N 444.987 6.870 0 50 IKAA Cc1c(Cl)cccc1NC(=O)CN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 8682650 PNTVSUDFVUTGCM-UHFFFAOYSA-N 448.994 5.235 0 50 IKAA O=C(Nc1ccc(Cc2ccncc2)cc1)c1ccccc1SCc1ccc(F)cc1 9380731 HFIFZUMUYSQDEK-UHFFFAOYSA-N 428.532 6.356 0 50 IKAA O=C1CC[C@@H]2CN(Cc3ccc4c(c3)Cc3ccccc3-4)CC[C@@H]2N1Cc1ccc(F)cc1 12054836 GOJKZKINMJMCGM-LXFBAYGMSA-N 440.562 5.410 0 50 IKAA O=C(c1scc2c1CCCC2)N1CCC[C@@H](c2ncncc2-c2ccccc2Cl)C1 15000018 ADOUAEJAQIHUDV-MRXNPFEDSA-N 437.996 5.757 0 50 IKAA COc1ccc(/C=C/C(=O)N(Cc2ccc(OC)c(OC3CCCCCC3)c2)C2CC2)cc1 15000668 VGSWFMVMKDXVTK-LDADJPATSA-N 449.591 6.010 0 50 IKAA O=S1(=O)[C@H](c2ccccc2)[C@@H](N2CCCC2)[C@]12CC1c3ccccc3C2c2ccccc21 43214870 HKJGZFOWOOIWTJ-KTWGYSIQSA-N 441.596 5.040 0 50 IKAA COc1cc(-c2nc(C)cnc2C)cc2c1OCCN(Cc1cc3ccccc3s1)C2 64045424 LHUKDUXKEIXLGD-UHFFFAOYSA-N 431.561 5.378 0 50 IKAA Cc1ccc(C(=O)Nc2nc(SCC(=O)c3ccccc3)oc2-c2ccccc2)cc1 2050024780 NLHQFXCTNAEGBD-UHFFFAOYSA-N 428.513 5.877 0 50 IKAA CC[C@H](C)Oc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3)c2)cc1 1123253 WIECQXPISIEWNZ-KRWDZBQOSA-N 447.560 5.243 0 50 IKAA Cc1ccc(-c2csc3ncnc(SCC(=O)c4ccc5c(c4)OCCO5)c23)cc1 1123906 XHIUYTWSDNFHHC-UHFFFAOYSA-N 434.542 5.413 0 50 IKAA O=C(CCC(=O)OC(c1ccccc1)c1ccccc1)Nc1ccccc1C(F)(F)F 2834263 AYEAIGQYIIXZOR-UHFFFAOYSA-N 427.422 5.757 0 50 IKAA Cc1ccc2nc(-c3cc(NC(=S)NC(=O)c4ccc(F)cc4)ccc3Cl)oc2c1 2978770 XNFHECKXUSXBSE-UHFFFAOYSA-N 439.899 5.723 0 50 IKAA Cc1cc(Cl)ccc1OCC(=O)Nc1ccc(-c2cc3ccccc3oc2=O)c(C)c1 2979516 ANCFJUZFTWKWCH-UHFFFAOYSA-N 433.891 5.748 0 50 IKAA COC(=O)c1cc(-c2ccccc2)sc1NC(=S)N1c2ccc(F)cc2CC[C@H]1C 6298964 XKZONDGTEKELON-CQSZACIVSA-N 440.565 5.879 0 50 IKAA O=C(C[C@H](Nc1ccc2ccccc2c1)c1ccncc1)c1ccc(Br)cc1 6457544 INFUOHFIFLJRQU-QHCPKHFHSA-N 431.333 6.424 0 50 IKAA CC[C@@H](NC1CCN(c2ccc(NC(=O)c3ccccc3F)cc2)CC1)c1cccs1 12247214 XDODHLIPNJWOCD-HSZRJFAPSA-N 437.584 5.849 0 50 IKAA O=C(c1ccccc1F)N(Cc1cccc(OCCc2ccsc2)c1)C[C@H]1CCCO1 14967782 CDEMXRJGKGPCCW-JOCHJYFZSA-N 439.552 5.330 0 50 IKAA Cc1ccccc1CN1CCC(CN(C[C@@H]2CCCO2)C(=O)c2cc3ccccc3[nH]2)CC1 14972427 JPDAOKXKACRBSZ-VWLOTQADSA-N 445.607 5.010 0 50 IKAA COCc1ccc(CN(Cc2cccnc2)CC2CCN(Cc3ccccc3C)CC2)o1 15064657 KHWCPFRJHXLOJH-UHFFFAOYSA-N 433.596 5.044 0 50 IKAA CC12c3ccccc3C(C)(c3ccccc31)[C@@H]1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]12 15822408 DMIINQQUSNAUCJ-PJYWLYPCSA-N 447.456 5.450 0 50 IKAA O=C(Nc1cccc(-c2cc3ccccc3[nH]2)c1)[C@H]1CCCN(C(=O)c2cccs2)C1 19113925 YNQXPTLJUXOBFI-IBGZPJMESA-N 429.545 5.387 0 50 IKAA Cc1ccc2c(c1)c1c3n2CCN(C[C@@H](O)c2ccc(Br)cc2)[C@@H]3CCC1 19595347 ZMUNWOYASSHYBX-FGZHOGPDSA-N 425.370 5.139 0 50 IKAA biogenic CC(C)OC(=O)c1cc(-c2ccc(-c3ccccc3)cc2)nc2ccc(Br)cc12 23115210 PVKJEASHRMAZKG-UHFFFAOYSA-N 446.344 6.897 0 50 IKAA O=C(c1ccccc1)[C@@H]1Oc2ccccc2[C@@H]2CC(c3ccc(Br)cc3)=NN12 33705729 DFWBJUZUJMINIE-REWPJTCUSA-N 433.305 5.202 0 50 IKAA Cc1cccc(-c2cc(-c3cccc(C)c3)c(-c3cccc(C)c3)cc2-c2cccc(C)c2)c1 71782707 QVHKMRAQWAEBHN-UHFFFAOYSA-N 438.614 9.588 0 50 IKAA CN(C)c1cccc(N(C)C)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1 86012855 DRNAQRXLOSUHBQ-UHFFFAOYSA-N 436.624 7.258 0 50 IKAA COc1cc(Br)cc(/C=C2/C(=O)Nc3ccccc32)c1OCc1ccccc1 113929088 WBGOUSVTENTAGQ-XDHOZWIPSA-N 436.305 5.529 0 50 IKAA COc1ccc2c(Oc3ccc4c(C(=O)Nc5ccccc5N)cccc4c3)ccnc2c1 142514196 BRKWREZNORONDU-UHFFFAOYSA-N 435.483 6.023 0 50 IKAA CC[C@@](NC(=O)OCC1c2ccccc2-c2ccccc21)(C(=O)O)c1cccc(Cl)c1 226772724 YSCCJIQTSIWQQB-VWLOTQADSA-N 435.907 5.569 0 50 IKAA Clc1ccc(Oc2cccc(CN3CCN4CCC[C@H]4[C@H]3C3CCCCC3)c2)cc1 252469972 CAUUZMHTQOKFAB-IZZNHLLZSA-N 425.016 6.361 0 50 IKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C(C)C)[C@H](c3cc(F)c(F)c(F)c3)C2=C1O 409413810 JNPAMFHAWDITSP-FQEVSTJZSA-N 439.437 5.489 0 50 IKAA CCCCOc1ccc(C2C=C(OCC)c3c(C)oc(C)c3C(OCC)=C2)cc1OC 1772491517 PXFZRQVTEMPJCW-UHFFFAOYSA-N 426.553 6.636 0 50 IKAA Brc1cccc(Oc2ccc(-c3nc([C@@H](c4ccccc4)C4CC4)no3)cn2)c1 1875335780 GXKGIBLAZGLUHY-NRFANRHFSA-N 448.320 6.228 0 50 IKAA CC[C@@H]1CCCCN1C(=O)c1cc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1 848725 KDBKYBISQMEGGF-OAHLLOKOSA-N 436.865 5.473 0 50 IKAA Cc1ccc2nc(-c3ccc(C)c(NC(=S)NC(=O)c4cc5ccccc5o4)c3)oc2c1 1177564 HERXINDDZGSLNC-UHFFFAOYSA-N 441.512 5.985 0 50 IKAA CCOC(=O)c1c(NC(=O)CSc2nc(C)cc(-c3ccccc3)n2)sc(C)c1C 2879576 FCDLMTKEAQYUOJ-UHFFFAOYSA-N 441.578 5.038 0 50 IKAA CCCSc1nnc2c(n1)O[C@@H](c1cccs1)Nc1ccc(Br)cc1-2 8589909 OFZIFCRINFZUBS-HNNXBMFYSA-N 435.372 5.368 0 50 IKAA O=C(Nc1cccc(-c2nc3ncccc3o2)c1)c1sc2cc(Cl)ccc2c1Cl 8666239 CYELZBNAKRZZAW-UHFFFAOYSA-N 440.311 6.664 0 50 IKAA CC(C)(C)C1CCC(OC(=O)CCCC(=O)NCCOC23CC4CC(CC(C4)C2)C3)CC1 12364957 QIPLPQHQFWCBSU-UHFFFAOYSA-N 447.660 5.406 0 50 IKAA O=C(OCc1cccc(Cl)c1)c1cccc(-c2nnn(Cc3cccc(Cl)c3)n2)c1 12428715 XAGXFQFWPBUZLD-UHFFFAOYSA-N 439.302 5.052 0 50 IKAA Fc1ccc2nc(CN(CC3CCN(C4CCCC4)CC3)C[C@@H]3CCCO3)ccc2c1 12440390 CHGHPAJEQXNJBF-VWLOTQADSA-N 425.592 5.010 0 50 IKAA Clc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccccc2)cc1 17265420 PBRBUFIYYBBYBH-IFMALSPDSA-N 439.740 6.345 0 50 IKAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](OC(C)=O)CC[C@@]4(C)C3=CC[C@]21C 25631429 CWNZOPLFCKPLLI-RJYLKBEYSA-N 428.613 6.007 0 50 IKAA Brc1ccc(-c2csc(N3CCN(C/C=C/c4ccccc4)CC3)n2)cc1 55214640 PSPLFOKUVODUJI-QPJJXVBHSA-N 440.410 5.408 0 50 IKAA CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccco2)N3)C1 239432790 WLNPPJZIDCKHHE-NIZXYWGZSA-N 436.478 5.177 0 50 IKAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@@H](OC(=O)CCN5CCCCC5)CC[C@@]43C)[C@@H]1CCC2=O 1772492588 DCJVKINJRHKIHH-PJQDFBHYSA-N 429.645 5.386 0 50 IKAA CCOc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2ccc(Cl)cc2)cc1F 1775964853 IIISREAPQSIKTF-UHFFFAOYSA-N 449.913 5.661 0 50 IKAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CC[C@H](C4CCC4)C3)c12 1875317606 FIJNQUKFFGEJQJ-INIZCTEOSA-N 429.442 5.479 0 50 IKAA CC[C@@H](CNc1cc(C(=O)OC)nc2ccc(Br)cc12)Oc1ccccc1F 2325861850 AJHZWGRBYSSGSM-AWEZNQCLSA-N 447.304 5.193 0 50 IKAA O=C(c1cc(-c2ccc3ccccc3c2)[nH]n1)N(Cc1ccccc1)C[C@H](O)c1ccco1 2325873836 VVUXOBKIPNZUFE-VWLOTQADSA-N 437.499 5.199 0 50 IKAA COc1ccc(Cl)cc1NC(=O)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1 826518 BREVJTKXDNDDIE-UHFFFAOYSA-N 446.816 5.329 0 50 IKAA Cc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccc(F)c(C)c4)cs3)cc2)no1 1150344 VGHQAMUFJYOXQV-UHFFFAOYSA-N 444.513 5.098 0 50 IKAA CCCCCC(=O)Oc1c(Br)cc(Br)cc1Br 2522832 WKADNUIXFNFRSW-UHFFFAOYSA-N 428.946 5.460 0 50 IKAA in-vitro O=C(N[C@@H]1CCCc2ccccc21)c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12 2781267 PFOIPQOXRIZFAE-MRXNPFEDSA-N 442.466 5.284 0 50 IKAA Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1 2835593 YTBJWLAQSWMOGR-UHFFFAOYSA-N 434.952 5.627 0 50 IKAA C[C@H]1CCc2c(sc(NC(=O)c3ccccc3F)c2C(=O)N[C@@H](C)c2ccccc2)C1 2974525 YRIKZZWYEPYQQT-HOTGVXAUSA-N 436.552 5.755 0 50 IKAA Cc1ccc(C(=O)CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2)c(C)c1 2999081 RBKVTVWBRNDVEY-UHFFFAOYSA-N 433.964 6.180 0 50 IKAA COc1ccc2cc(-c3n[nH]cc3CN3CCC(O)(c4ccc(Cl)cc4)CC3)ccc2c1 12194644 SGQNOEYNEAFLSY-UHFFFAOYSA-N 447.966 5.376 0 50 IKAA O=C(c1ccc(Cl)cc1)[C@@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3cccs3)=NN12 13616607 JTOHHIUGYCNVHE-UWJYYQICSA-N 429.328 5.807 0 50 IKAA O=C(Nc1ccc(Cl)cc1)C12CC3CC(C1)CC(C(=O)Nc1ccc(Cl)cc1)(C3)C2 15799900 OJBQHIFYPGJXOY-UHFFFAOYSA-N 443.374 6.157 0 50 IKAA O=C(CSC(=S)N1CCCCC1)Nc1nc(-c2ccccc2)c(-c2ccccc2)o1 17145456 IEBRIPBPUKUUQZ-UHFFFAOYSA-N 437.590 5.451 0 50 IKAA aggregator COc1cc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(F)cc4)=NN23)cc(OC)c1OC 25583281 HWZPWUIKELGLAI-NLFFAJNJSA-N 434.467 5.094 0 50 IKAA COc1cc(OC)cc(C2=NN(C(=O)c3cccs3)[C@H](c3ccccc3Cl)C2)c1 170615698 YHIVRNFTKGSZQQ-FQEVSTJZSA-N 426.925 5.410 0 50 IKAA CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CO 196043113 RXILURRBPAWICG-UQUNVEFSSA-N 426.729 9.577 0 50 IKAA biogenic CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@H](C(=O)Nc4ccccc4)CC[C@]32C)C1 257347871 XMWPQZREYSBONJ-SNPPVBCSSA-N 449.635 6.526 0 50 IKAA CN(C(=O)Nc1ccc(Cl)cc1)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 263640119 YHNVZOAEZMNRRK-UHFFFAOYSA-N 447.288 5.540 0 50 IKAA COc1ccc([C@@H]2CC[C@@H](OC(=O)c3nn(-c4ccc(C(C)C)cc4)cc3O)C2)cc1F 1875343608 OPSXIHZWQRLECX-YLJYHZDGSA-N 438.499 5.342 0 50 IKAA CC(C)c1nc(N(C)C)[nH]c(=NC(Cc2ccc(Cl)cc2)Cc2ccc(Cl)cc2)n1 1875357384 FFMNLLZWRHTKAB-UHFFFAOYSA-N 444.410 5.056 0 50 IKAA COc1ccc(CN(CC[C@H](c2ccccc2OC)[C@@H]2CCOC(C)(C)C2)C(C)=O)cc1 856809 FKKMHJUUPABHDA-VWNXMTODSA-N 439.596 5.431 0 50 IKAA biogenic COc1ccc(CN(CC[C@H](c2ccccc2)[C@H]2CCOC(C)(C)C2)C(C)=O)cc1OC 856841 RMBQATLXSBUNCR-BJKOFHAPSA-N 439.596 5.431 0 50 IKAA biogenic O=C(COc1ccccc1Cl)Nc1ccc2oc(-c3ccc(F)cc3Cl)nc2c1 1070737 SDNQMEIVTWRIGG-UHFFFAOYSA-N 431.250 5.958 0 50 IKAA COc1ccc(Br)cc1C(=O)Nc1ccc2oc(-c3cccc(F)c3)nc2c1 1185910 ZAXNEYBAEQIZQV-UHFFFAOYSA-N 441.256 5.657 0 50 IKAA COc1cc(NC(=O)c2cc3ccccc3cc2O)c(Cl)cc1NC(=O)c1ccccc1 1228919 HGMVZNVLTVHNMX-UHFFFAOYSA-N 446.890 5.712 0 50 IKAA Cc1ccc(C(=O)Nc2c(C(=O)NCCc3ccccc3)sc3nc(C)cc(C)c23)cc1 1445934 FQYCCRGFAPVZEW-UHFFFAOYSA-N 443.572 5.446 0 50 IKAA CCCCOc1ccc(C(=O)Nc2nnc(SCc3ccccc3Cl)s2)cc1 2054083 ATQVIWHTLCPMSH-UHFFFAOYSA-N 433.986 5.915 0 50 IKAA CC1(C)CN=C(N(C(=O)Nc2ccccc2)c2ccc(OC(F)(F)Cl)cc2)S1 2192038 XBKKXUCMPVNMNO-UHFFFAOYSA-N 425.888 5.774 0 50 IKAA COc1ccc(C)cc1NC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12 2734412 SKGSTGKATOEYIT-UHFFFAOYSA-N 447.332 6.234 0 50 IKAA COc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(Cl)cc3)c3ccccc3n2)cc1 2774665 BBWPPJINYNADPJ-UHFFFAOYSA-N 431.875 5.604 0 50 IKAA CCc1sc(N(C(=O)Cc2ccccc2)c2ccccc2OC)nc1-c1ccc(C)cc1 2838853 MHIIEBQCFZAWHW-UHFFFAOYSA-N 442.584 6.597 0 50 IKAA S=C(Nc1ccc(Br)cc1Cl)NC1CCN(Cc2ccccc2)CC1 2851735 LAMJXNKMRSGCNB-UHFFFAOYSA-N 438.822 5.054 0 50 IKAA Cc1cc(Cl)ccc1OCC(=O)Nc1ccc2oc(-c3ccccc3Cl)nc2c1 2979735 XCZQKMJPJREFHR-UHFFFAOYSA-N 427.287 6.128 0 50 IKAA CCOC(=O)C[C@H](NC(=O)C1c2ccccc2Oc2ccccc21)c1ccccc1Cl 3627107 RTIXXYXLOMWVMS-FQEVSTJZSA-N 435.907 5.388 0 50 IKAA CN(C)C1(c2nnnn2[C@H](/C=C\c2ccc(Cl)cc2Cl)C(C)(C)C)CCCCC1 12381216 DLXBMYSXNLRWTC-LEVJEWGPSA-N 436.431 6.002 0 50 IKAA CCOC(=O)C1(Cc2cccc(C(F)(F)F)c2)CCN(C(=O)c2sccc2C)CC1 12759575 PKIQPMPDMKKLLQ-UHFFFAOYSA-N 439.499 5.104 0 50 IKAA COc1cc([C@H]2CCN(Cc3ccc(F)cc3)c3ccccc3S2)cc(OC)c1OC 14882043 QQFGSHDCHAQKPA-HSZRJFAPSA-N 439.552 6.095 0 50 IKAA CC(C)c1cc(C2CCCC2)nc(N2CC[C@@H](C)[C@H](NC(=O)C(C)(C)CC(C)(C)C)C2)n1 1875336481 GHXOEUWVEOULTE-AUSIDOKSSA-N 442.692 6.051 0 50 IKAA Cc1cccc(C)c1NC(=O)[C@H](c1ccccn1)N(C(=O)c1ccccc1)C1CCCCC1 2325826523 DQDVKULRODDUCF-SANMLTNESA-N 441.575 5.853 0 50 IKAA CC1CCN(C(=O)c2cc3nc(-c4ccc(Cl)s4)cc(C(F)(F)F)n3n2)CC1 653846 SZTIENPYZOJOFM-UHFFFAOYSA-N 428.867 5.002 0 50 IKAA O=C(NC(=S)Nc1ccccc1C(F)(F)F)c1cc(Br)ccc1Cl 1000638 VMXXQUJZOWIXFR-UHFFFAOYSA-N 437.668 5.248 0 50 IKAA O=C(CSc1nnc(-c2ccc(Br)cc2)o1)Nc1ccc2ccccc2c1 1101094 PKTHTEGAEQFPBZ-UHFFFAOYSA-N 440.322 5.383 0 50 IKAA CCN1C(=O)S/C(=C\c2cc(Br)ccc2OCc2cccc(F)c2)C1=O 1183489 VGGVRSUFNRNDBT-YVLHZVERSA-N 436.302 5.223 0 50 IKAA Oc1ccc2cc(Br)ccc2c1-c1c(O)ccc2cc(Br)ccc12 1700183 OORIFUHRGQKYEV-UHFFFAOYSA-N 444.122 6.596 0 50 IKAA O=C(Nc1nc2c(Cl)c(Cl)ccc2s1)c1ccccc1I 2860456 SSKBPDBDESNPMK-UHFFFAOYSA-N 449.100 5.460 0 50 IKAA CC(C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(F)cc4)cc3)nc2c1 2976135 PVJLBJOJMYAIPZ-UHFFFAOYSA-N 433.508 5.884 0 50 IKAA CCCC[C@H]1CCCC[C@H]1C(=O)Nc1c(C)ccc(S(=O)(=O)N2CCCCC2)c1C 4808004 JOJQEUXIVOQZQP-LEWJYISDSA-N 434.646 5.413 0 50 IKAA O=C(Nc1cc(-c2nc3ccccc3[nH]2)ccc1Cl)c1c(F)c(F)c(F)c(F)c1F 6460754 GISAALSCJVTNEX-UHFFFAOYSA-N 437.755 5.831 0 50 IKAA Cc1ccccc1-c1cc2c(c(O[C@@H]3CCOC3)c1)OCCN(Cc1ccc(F)cc1)C2 12191623 SGEQHOVWNGOVCP-XMMPIXPASA-N 433.523 5.363 0 50 IKAA CC(C)c1cc(C(=O)N2CCC[C@@H](C(=O)Nc3cccc(-c4ccc(F)cc4)c3)C2)on1 12712480 TYEPWOPPPYHHOZ-LJQANCHMSA-N 435.499 5.095 0 50 IKAA O=C(c1csc(-c2ccc(C(F)(F)F)cc2)n1)N1CC[C@]2(CCCN(CC3CC3)C2)C1 12718444 QLDCGJUGBRODIJ-QFIPXVFZSA-N 449.542 5.167 0 50 IKAA O=C(CSc1nc2cc(C(F)(F)F)ccc2s1)NC12CC3CC(CC(C3)C1)C2 16286157 KGQPZRMACOTJLQ-UHFFFAOYSA-N 426.529 5.492 0 50 IKAA Cc1ccccc1[C@H]1c2[nH]c3ccccc3c2CCN1C(=O)CCc1ccc2c(c1)OCO2 19145930 PXNLXKZXNLSANO-NDEPHWFRSA-N 438.527 5.312 0 50 IKAA CCn1c2ccccc2c2cc(CN3CCN(Cc4ccc(SC)cc4)CC3)ccc21 19781837 UMROKTJPJVSMQQ-UHFFFAOYSA-N 429.633 5.854 0 50 IKAA O=C1CCN(C(=O)c2cc(-c3ccco3)nc3onc(-c4ccccc4)c23)[C@H]2CCCC[C@H]12 20606820 YQQGTEKJMPVPFD-PXNSSMCTSA-N 441.487 5.124 0 50 IKAA C[C@H]([C@@H](C)N(Cc1ccccc1)Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1 22937603 GQEVHUCAZXURPH-VSGBNLITSA-N 448.654 7.168 0 50 IKAA CCOc1ccc(C2=NN3[C@H](c4cccc(Cl)c4)Oc4ccc(Cl)cc4[C@H]3C2)cc1 248379484 MYZOPMPZJVTFQF-VWNXMTODSA-N 439.342 6.634 0 50 IKAA COc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC(=O)[C@@H](C)c1ccc(C[C@@H]2CCCC2=O)cc1 252479450 BFIWXCINVKVDRY-SZUKKWSHSA-N 444.575 5.386 0 50 IKAA Cc1cc(C(=O)Nc2nc3ccc(CN(C)C4CC4)cc3s2)sc1-c1ccccc1 1776002817 FPCOWKZIEPPEIO-UHFFFAOYSA-N 433.602 6.180 0 50 IKAA O=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1cc(-c2ccc(Cl)cc2)on1 1857800840 VWCPVOFRSMBQSV-UHFFFAOYSA-N 431.904 6.524 0 50 IKAA O[C@@H](CN(Cc1ccc(-c2ccccc2C(F)(F)F)o1)C1CC1)c1ccc(F)c(F)c1 2325869948 CQEBCTDVTZQGMH-NRFANRHFSA-N 437.408 5.942 0 50 IKAA Cc1ccc(-c2cc(C(=O)NCc3cccnc3)c3cc(Br)ccc3n2)cc1 1073913 ZIOBYQDESNGUMH-UHFFFAOYSA-N 432.321 5.298 0 50 IKAA CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1 1122183 NUKQAUHCJAGVAO-UHFFFAOYSA-N 444.988 5.385 0 50 IKAA C[C@H](Oc1ccc(C(=O)NC2CCCCC2)cc1)C(=O)Nc1ccccc1C(F)(F)F 1791737 KWGYOAUYRUYUDP-HNNXBMFYSA-N 434.458 5.174 0 50 IKAA Cc1ccc2oc(-c3cc(NC(=O)/C=C/c4ccc(Cl)cc4Cl)ccc3O)nc2c1 1818486 OWMJSDPMNCHEIS-RUDMXATFSA-N 439.298 6.468 0 50 IKAA CC[C@@]1(C)Cc2nc3nc(SCc4ccccc4)n(-c4ccccc4)c(=O)c3cc2CO1 2333616 VUZLPPZAZCJPLX-SANMLTNESA-N 443.572 5.314 0 50 IKAA O=C(Cc1ccc(Cl)cc1)NC(=S)Nc1ccccc1-c1nc2ccccc2s1 2884959 AROQCUDOMFTUML-UHFFFAOYSA-N 437.977 5.672 0 50 IKAA COc1cc(-c2nc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)[nH]2)cc(OC)c1O 6458879 OUFSIOUMEYKTAY-UHFFFAOYSA-N 441.314 6.440 0 50 IKAA CC1(C)C[C@@H](NC(=O)c2ccccc2Cl)C[C@](C)(CNC(=O)c2ccccc2Cl)C1 8455678 NBCPDNQJZGBUMD-GYCJOSAFSA-N 447.406 5.738 0 50 IKAA C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)/C(=C/c3ccc(OC(F)F)cc3)C[C@H]12 9363746 UILXPFRZQGQVFT-JNANBXJVSA-N 442.546 6.174 0 50 IKAA biogenic Cc1nc(NCc2ccc3nsnc3c2)sc1-c1ccn(Cc2ccccc2F)n1 11995369 XAOHSCPEAASRMG-UHFFFAOYSA-N 436.541 5.119 0 50 IKAA CCCc1nc2cccnc2n1C1CCN(C(=O)c2ccc(-c3ccc(OC)cc3)o2)CC1 12242334 GJSHBJTWMNQSKR-UHFFFAOYSA-N 444.535 5.130 0 50 IKAA c1ccc(-c2nc(N3CCN(c4ccccc4)CC3)c3cc(-c4ccccc4)sc3n2)cc1 12619397 IHXSRGQBGCDWNQ-UHFFFAOYSA-N 448.595 6.352 0 50 IKAA Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CN(Cc1ccccn1)C[C@H]1CCCO1 15068137 CWZGSMRVAQIJON-AREMUKBSSA-N 439.559 5.893 0 50 IKAA CCOc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1cn(C)nc1C)C2 15071344 SPORHUFVAOBKFN-UHFFFAOYSA-N 433.577 5.404 0 50 IKAA Cc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccccc4Cl)c3)nc2c1 15799830 NRSMCUJVEFYLCO-UHFFFAOYSA-N 435.936 5.892 0 50 IKAA COc1ccc(CN2CCc3c([nH]c4ccccc34)[C@H]2c2cccc(OC)c2OC)cc1O 19759896 ALEVDHHHSWALGG-AREMUKBSSA-N 444.531 5.047 0 50 IKAA COc1ccc(-c2ncc(CN3CCc4c([nH]c5ccccc45)[C@H]3c3ccccn3)cn2)cc1 20997520 FLXHYZGEOPMCLG-HHHXNRCGSA-N 447.542 5.176 0 50 IKAA CCCC[C@@H](Sc1nc(Cl)cc(Nc2ccc3ncccc3c2)n1)C(=O)OCC 40866792 PGDAEUTURQTTPZ-QGZVFWFLSA-N 430.961 5.636 0 50 IKAA O=c1c(-c2ccc(OCc3ccccc3)cc2)coc2cc(OCc3ccccc3)ccc12 77291355 MVQWSXAAXGFMND-UHFFFAOYSA-N 434.491 6.618 0 50 IKAA in-vitro COc1ccc2[nH]cc([C@@H](C(=O)O)N3CCC[C@H]3c3ccc(OC)c4ccccc34)c2c1 248265668 YZGSNPDDOYRMNG-ZCYQVOJMSA-N 430.504 5.301 0 50 IKAA Cc1cc2oc(=O)cc(-c3ccccc3)c2c2c1[C@H](c1cc3ccccc3nc1O)CC(=O)O2 253623812 MYEZOFKRGIJBLD-IBGZPJMESA-N 449.462 5.463 0 50 IKAA biogenic NC(=O)c1cc(C(=O)Nc2cc(Cl)ccc2Oc2ccc(Cl)cc2Cl)ccn1 1875306917 HBOHZLHAJWIVPP-UHFFFAOYSA-N 436.682 5.185 0 50 IKAA Cc1cc(=N[C@H](CNC(=O)[C@@H]2CC[C@@H]3CCCC[C@@H]3C2)[C@H](C)C(C)C)[nH]c(C2CCC2)n1 1875336716 LREXVTIQIHROQW-LXCVFVNYSA-N 440.676 5.270 0 50 IKAA O=C(Cc1coc2ccc3ccccc3c12)OCc1csc(-c2ccc3c(c2)OCO3)n1 2325852424 FGNZFTUTZJXXNX-UHFFFAOYSA-N 443.480 5.724 0 50 IKAA COc1cc(NC(=O)c2cccc(COc3ccc4ccccc4c3)c2)cc(OC)c1OC 673177 XHNGPSZVDRKZPW-UHFFFAOYSA-N 443.499 5.697 0 50 IKAA O=C(c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12)N1CCCc2ccccc21 845050 AWYHKLBZUDOPSM-UHFFFAOYSA-N 428.439 5.070 0 50 IKAA Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1 1049436 SPUQSCRFPWYDCM-UHFFFAOYSA-N 434.439 5.067 0 50 IKAA CC(C)N(Cc1nc(-c2ccccc2Cl)no1)C(=O)c1ccc(Br)cc1 1063943 OFONOAVQUPWZEH-UHFFFAOYSA-N 434.721 5.203 0 50 IKAA CCC(=O)N(CC[C@@H](c1ccco1)c1ccccc1OC)Cc1ccc(OC(C)C)cc1 1072557 WYFYOKFRFYBPND-XMMPIXPASA-N 435.564 6.036 0 50 IKAA biogenic Nc1nc2n(n1)[C@H](c1ccc(OCc3ccccc3)cc1)C[C@@H](c1ccccc1Cl)N2 1130987 BHGIHUSZQOQJFR-VXKWHMMOSA-N 431.927 5.239 0 50 IKAA CC(=O)c1c(C)cc(C)c(CSc2nnc(NC(=O)c3cccc(C)c3)s2)c1C 1142463 XXMLPMYZSXALQA-UHFFFAOYSA-N 425.579 5.519 0 50 IKAA COC(=O)c1ccc(NC(=O)[C@@H](c2ccccc2)C(c2ccccc2)c2ccccc2)cc1 1748801 WXISAZWKZOCFEC-MHZLTWQESA-N 435.523 6.028 0 50 IKAA O=C(Nc1ccc(Br)cc1C(=O)c1ccccc1Cl)c1ccccc1Cl 1809670 LIBHJKZSQHJSOP-UHFFFAOYSA-N 449.131 6.239 0 50 IKAA O=C(COC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12)c1ccccc1 1846560 DBRCBTARHOBNNI-UHFFFAOYSA-N 446.300 5.704 0 50 IKAA CCOC(=O)c1c(NC(=O)CC23CC4CC(CC(C4)C2)C3)sc2c1CC[C@H](CC)C2 4651306 NTIJTZCGNMAUBY-SBNSQYLKSA-N 429.626 5.985 0 50 IKAA C[C@@H](NCc1c(C(=O)N2CCCCCCC2)nc2ccc(Cl)cn12)c1ccc(F)cc1 11664864 MDJHANWEZJYRDN-QGZVFWFLSA-N 442.966 5.384 0 50 IKAA Fc1ccccc1CN1CCC(CN(Cc2cccc3cnccc23)C[C@H]2CCCO2)CC1 11818033 UFRWPEYBBFJWOR-AREMUKBSSA-N 447.598 5.267 0 50 IKAA Cc1ccsc1C(=O)N(Cc1ccncc1)Cc1ccc(OC[C@@H]2CC=CCC2)cc1 12152410 XBMMOUGIWNLGIC-HSZRJFAPSA-N 432.589 6.029 0 50 IKAA Cc1occc1C(=O)N1CCC[C@H](C(=O)Nc2cccc(-c3cc4ccccc4[nH]3)c2)C1 12718420 SMYYTNSHEBBJDS-FQEVSTJZSA-N 427.504 5.227 0 50 IKAA Cc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2cnn(-c3ccc(F)cc3)c2)n1 19224493 BOSNPFUJYXJNDI-HHHXNRCGSA-N 437.522 5.344 0 50 IKAA COc1ccc(-n2nc(C)c3c(C(F)(F)F)cc(-c4cc(OC)ccc4OC)nc32)cc1 20604705 CLLQZQUXPPRDBD-UHFFFAOYSA-N 443.425 5.441 0 50 IKAA C(=C/c1ccccc1)\CN1CCN([C@@H](c2ccccc2)c2ccc(-c3ccccc3)cc2)CC1 22930075 QKHFYDWHKIPGFA-KVWOZJIWSA-N 444.622 6.774 0 50 IKAA CCC[C@H]1Oc2c(Cl)cc(Cl)cc2[C@H]2CC(c3ccc(Br)cc3)=NN12 25558661 ICVHYTCZBQRDJR-QZTJIDSGSA-N 440.168 6.426 0 50 IKAA CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 27638581 DEQLZTQITSWABQ-GMOGWPNXSA-N 441.612 6.094 0 50 IKAA in-vitro CC[C@]1(C(=O)c2ccccc2)[C@@H]2c3c(ccc4ccccc34)OC(=O)[C@]21C(=O)c1ccccc1 229901004 UCPJDYCVQGWTTI-AWJLRTIGSA-N 446.502 6.005 0 50 IKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H]([C@H](C)CCCC(C)C)CC[C@@H]4[C@H]3CC[C@@]2(O)C1 248296049 XGBHFLNWQIPOQW-RQYSAGDGSA-N 446.716 7.154 0 50 IKAA CC[C@@H](CC(C)C)C(=O)N[C@@H]1CCCCC12CCN(c1cc3c(cn1)C(=O)CCC3)CC2 1875337859 HNLYJWNZBXJLGH-GBXCKJPGSA-N 439.644 5.318 0 50 IKAA Cc1cc(S(=O)(=O)Nc2cn(Cc3cccc(Cl)c3)nc2C)c(Cl)cc1Cl 2325854083 NSILXIBLOKYXKH-UHFFFAOYSA-N 444.771 5.309 0 50 IKAA COc1cc2c(-c3ccc(Cl)cc3)nc3c(c(C)nn3-c3ccccc3)c2cc1OC 848436 KTZVWVZMEIIQQV-UHFFFAOYSA-N 429.907 6.220 0 50 IKAA O=C(Oc1ccc(N2C(=O)c3ccccc3C2=O)cc1)C(c1ccccc1)c1ccccc1 1135136 UMCNGVRKCHCTTH-UHFFFAOYSA-N 433.463 5.225 0 50 IKAA CN(C)CCC[C@]1(c2ccccc2)C(=O)N(N(C)Cc2ccc(Cl)cc2)c2ccccc21 2010221 RCHASPWHQQEZMS-HHHXNRCGSA-N 448.010 5.362 0 50 IKAA CCSc1nc2c(c(=O)n1[C@@H]1CCOC(C)(C)C1)C1(CCCCC1)Cc1ccccc1-2 2069130 DFOPKISIUSUHFT-LJQANCHMSA-N 438.637 5.910 0 50 IKAA biogenic O=C(Nc1nnc(COc2ccc(C3CCCCC3)cc2)s1)c1cccc(Cl)c1 2148778 GTSIPXNRJDWCBP-UHFFFAOYSA-N 427.957 6.071 0 50 IKAA C[C@H](Oc1ccccc1)C(=O)Nc1scc(-c2ccc(Cl)cc2Cl)c1C(N)=O 2768820 VCKJSDZZVXDRQT-NSHDSACASA-N 435.332 5.227 0 50 IKAA CCOc1ccc([C@@H](Nc2ccc(Br)cc2)P2(=O)OCCCO2)cc1 2810175 DJRSCRXIDSMWCB-SFHVURJKSA-N 426.247 5.589 0 50 IKAA CC(C)NC(=O)c1ccccc1NC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1 2814405 RBENMCMAWZXFKW-UHFFFAOYSA-N 438.980 6.023 0 50 IKAA O=C(Oc1ccccc1-c1ccccc1)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 2836817 CCQSWDWKETVGLD-RUZDIDTESA-N 447.490 5.167 0 50 IKAA CCCCn1c2ccccc2n2c(C(C)=O)c(CN(C)C34CC5CC(CC(C5)C3)C4)nc12 3833058 LAPYSGPTEPJOTI-UHFFFAOYSA-N 432.612 5.692 0 50 IKAA Cc1ccc(S(=O)(=O)Nc2ccccc2CNc2nc3ccccc3n2C(C)C)cc1 6079501 ZVKUSHLVNNYMAD-UHFFFAOYSA-N 434.565 5.339 0 50 IKAA O=C(NCc1ccccc1Cl)c1ccc(NC(=O)N2CCCCc3ccccc32)cc1 8603149 LESMVKORKYCLAT-UHFFFAOYSA-N 433.939 5.645 0 50 IKAA COc1ccc(C(=O)Nc2ccccc2)cc1NC(=O)c1cc2ccccc2cc1OC 16134006 ZTHHPOHJVMZZFC-UHFFFAOYSA-N 426.472 5.362 0 50 IKAA CCOC(=O)c1cc(C(=O)c2cccc3ccccc23)n2cnc(-c3ccc(C)cc3C)cc12 19892581 QSBDWEZSDCRXOV-UHFFFAOYSA-N 448.522 6.179 0 50 IKAA CCOC(=O)c1cc(C(=O)c2ccc(Br)cc2)n2c(-c3ccccn3)cccc12 25783520 SKPBPEPJLYXSCO-UHFFFAOYSA-N 449.304 5.172 0 50 IKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(C)cc2)cc1 25869110 CLYQQYXUKPFUSX-ISKFKSNPSA-N 449.348 6.008 0 50 IKAA CCC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C 36371712 QHOMXCCLTQDVMP-ZPVFDEIFSA-N 428.657 6.893 0 50 IKAA O=C(O)[C@@H]1CCCN(CCO[C@H](c2ccccc2)c2ccc(Cl)c(C(F)(F)F)c2)C1 102198685 JKIRRUZTMFSVDW-YLJYHZDGSA-N 441.877 5.261 0 50 IKAA O=C(CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)N[C@@H](c1ccccc1)c1ccccn1 221971612 XXVBNRMIZZRNOO-UPGMJFGBSA-N 439.397 5.411 0 50 IKAA CCCCOc1ccc(C(=O)N2C[C@H]3CCC[C@@]3(c3nc(Cc4ccccc4)no3)C2)cc1 225408212 WZQBLUJRTQLRQC-AJTFRIOCSA-N 445.563 5.033 0 50 IKAA Cc1cccc(NC(=O)[C@@H]2[C@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@H]2C(=O)O)c1C 240499972 NPWMPGMYSMFHAR-IHBRBHLJSA-N 425.528 5.696 0 50 IKAA COc1ccc(C2=NN(C(=O)c3ccco3)[C@@H](c3ccc(F)c(Cl)c3)C2)cc1OC 242038621 VMNXQNSQQVYCIY-GOSISDBHSA-N 428.847 5.081 0 50 IKAA CC[C@@H](CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 253609481 VGSSUFQMXBFFTM-LHDAKESRSA-N 448.732 6.190 0 50 IKAA endogenous,in-man CC[C@@H](CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 257349489 OLLAJSNLQPFYSL-OTMGAZPVSA-N 442.728 8.206 0 50 IKAA O=C(C[C@H]1C=CCC1)N(C[C@H]1CCCO1)c1nc(-c2ccc(Br)cc2)cs1 499130965 NZZPSGNAONLDMW-MAUKXSAKSA-N 447.398 5.441 0 50 IKAA COc1ccc(N(C(=O)Nc2ccccc2Cl)[C@@H](CC(=O)C2CC2)c2ccccc2)cc1 821011 ISGBOBBFZACZHD-DEOSSOPVSA-N 448.950 6.498 0 50 IKAA Cc1c(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4o3)cc2)oc2ccccc12 1175297 PHKMMZUFOQZZFP-UHFFFAOYSA-N 427.485 5.676 0 50 IKAA O=C(CSc1nnc(SCc2cccc3ccccc23)s1)Nc1ccccc1F 1767982 ZWAXCLVQKYGOTH-UHFFFAOYSA-N 441.578 5.854 0 50 IKAA Clc1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2ccc(Cl)cc2)N2N=CNC2=N3)cc1 1866484 NVSYNUYQTFMLGH-GOTSBHOMSA-N 447.325 5.798 0 50 IKAA Nc1c(C(=O)c2ccc(Cl)cc2)sc2nc(-c3ccccc3)cc(-c3ccccc3)c12 1882660 AHBKPFBBTKQWHW-UHFFFAOYSA-N 440.955 7.097 0 50 IKAA CCCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc(C)c1-c1ccc(C)cc1 2107902 CMOQPKKNMWNOOT-UHFFFAOYSA-N 427.953 6.504 0 50 IKAA O=C(c1ccc(Br)cc1)c1sc2nccc3c2c1ncn3-c1ccccc1 2478609 GDYKVEUMYPYVMA-UHFFFAOYSA-N 434.318 5.629 0 50 IKAA CC[C@@H](NC(=O)c1cnn2c(C(F)F)cc(-c3ccc(OC)cc3)nc12)c1ccccc1 2770458 ZBGKJQUKDBWPOI-LJQANCHMSA-N 436.462 5.224 0 50 IKAA Cc1cc2oc(C(=O)N(Cc3ccc(Cl)cc3)Cc3ccco3)c(C)c2cc1Cl 8612165 ULXPFCCNLSFPOH-UHFFFAOYSA-N 428.315 6.792 0 50 IKAA aggregator CCCN1CCC2(CC1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccccc3)=NN12 9232617 DTKZRIKYXAEIIK-NRFANRHFSA-N 440.385 5.195 0 50 IKAA Cc1cc(C)cc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)c1 9462272 IDXCOHNIJICNCO-UHFFFAOYSA-N 449.963 5.387 0 50 IKAA O=C(Nc1ccc(Oc2cccnc2)cc1)C1CCN(Cc2cc3ccccc3o2)CC1 11844571 JZFWRHSZOGUMKS-UHFFFAOYSA-N 427.504 5.471 0 50 IKAA CCc1ccc(-n2c(-c3ccccc3)cn3c(-c4ccccc4)c(-c4ccccc4)nc23)cc1 12413459 RDULWDBYPMKHQW-UHFFFAOYSA-N 439.562 7.688 0 50 IKAA Cc1ccc2oc(C(=O)N(Cc3ccc(C(C)C)cc3)[C@H]3CCS(=O)(=O)C3)c(C)c2c1 16293423 SPARNKMLCWCYDL-NRFANRHFSA-N 439.577 5.003 0 50 IKAA Cc1ccccc1NC(=O)c1c(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)sc2c1CCCC2 19632056 UFAWBGSCBXHUCP-HZPDHXFCSA-N 440.565 5.017 0 50 IKAA CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2cccc(OC)c2OC)cc1 25582228 UWWQCXXZHASYQG-BKMJKUGQSA-N 430.504 5.345 0 50 IKAA CCCC[Sn](CCCC)(CCCC)c1cnccc1Br 208022809 CJXYLHAICTVVMY-UHFFFAOYSA-N 447.049 5.900 0 50 IKAA O=C(Nc1ccc(F)cc1F)c1cc2nc(-c3cccs3)cc(C(F)(F)Cl)n2n1 720074 IHGMKPHEBZIVKE-UHFFFAOYSA-N 440.809 5.276 0 50 IKAA O=C(Nc1nnc(CCSc2ccc(Br)cc2)s1)c1ccc(F)cc1 1023707 MDVADSPIAMPNJM-UHFFFAOYSA-N 438.347 5.027 0 50 IKAA CCC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]12 1092495 BAPOTDZZQQEVJN-QQNJPBSNSA-N 447.456 5.666 0 50 IKAA CC[C@@H](C)Oc1ccc(C(=O)NC(=S)Nc2ccc(N3CCCC3)c(Cl)c2)cc1 2836977 QAUUDOSQGXAUMG-OAHLLOKOSA-N 431.989 5.244 0 50 IKAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1cccc(-c2nc3ccccc3o2)c1 2846351 LRIBECICYPOLRV-ZDUSSCGKSA-N 427.287 6.208 0 50 IKAA COc1ccc(C2(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)CCCC2)cc1OC 2886529 JBSBQUCYRZEIHA-UHFFFAOYSA-N 427.850 5.827 0 50 IKAA O=C(Nc1ccc(Oc2ccc(NC(=O)c3ccccc3F)cc2)cc1)c1ccccc1F 3144510 SBCZLIRJMIRRDR-UHFFFAOYSA-N 444.437 6.262 0 50 IKAA Cc1ccc(OCC(=O)Nc2c(C(=O)c3ccc(Cl)cc3)oc3ccccc23)cc1C 3655524 JFRKBZZWKBYRAR-UHFFFAOYSA-N 433.891 5.952 0 50 IKAA CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1-c1ccc(Cl)cc1Cl 9305075 PCZNYDAHIOTQCJ-UHFFFAOYSA-N 439.343 5.450 0 50 IKAA CCOc1ccc(NC(=O)[C@H](NC(=O)C2CCCCC2)C23CC4CC(CC(C4)C2)C3)cc1 9909583 YJEQDFGLTOGVHW-IWJYVYHMSA-N 438.612 5.305 0 50 IKAA O=C(CCc1[nH]nc2c1CCCC2)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccccc1F 11819501 JKVOTMKYAYOVPZ-HHHXNRCGSA-N 442.538 5.016 0 50 IKAA O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccco1)N2 12469505 LBOPPVHNGFXFDM-DGYKNECPSA-N 448.489 5.083 0 50 IKAA COc1ccc(CN2CCOc3c(O)cc(-c4nc5ccccc5s4)cc3C2)c(OC)c1 14965011 AFFGWFPYVLPBNT-UHFFFAOYSA-N 448.544 5.081 0 50 IKAA C[C@H](NC(=O)COc1ccc(-c2ccccc2)cc1CN(C)C)c1cccc2ccccc12 14972999 DOMBTVMHHMFAFL-NRFANRHFSA-N 438.571 5.825 0 50 IKAA Cc1ccc2c(c1)c1c3n2CCCN(Cc2coc4ccc(Cl)cc4c2=O)[C@H]3CCC1 22078073 DESGKTCCECPWDI-QHCPKHFHSA-N 432.951 5.993 0 50 IKAA COc1ccc(-c2nnc(SCc3csnn3)n2-c2cccc(C(F)(F)F)c2)cc1 239782565 CPFXYSFBTAJUQO-UHFFFAOYSA-N 449.483 5.106 0 50 IKAA CCc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2cccs2)cc1 252020929 YLCOTQZXGPXGPW-UGKGYDQZSA-N 439.378 6.315 0 50 IKAA CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@@]2(C)[C@@H](OC(=O)c4ccccc4)CC[C@H]32)C1 253497468 MCVIVMYFDOKJSH-JAKRLVLGSA-N 438.608 6.186 0 50 IKAA CN(C(=O)Nc1cccc(S(C)(=O)=O)c1)[C@H](c1ccc(F)cc1)c1ccc(Cl)cc1 483441367 OAVXULSAGJKAGI-NRFANRHFSA-N 446.931 5.136 0 50 IKAA CC(C)(C)c1ccc(CN(C(=O)c2cc(-c3ccc(F)cc3)on2)c2ccccn2)cc1 1857799292 VNJMNGZIGOHOJP-UHFFFAOYSA-N 429.495 6.020 0 50 IKAA COc1ccccc1-n1cnc(-c2nc(-c3ccco3)nn2-c2ccc(Cl)c(F)c2)c1 1875348262 KUCNMCHESVLZHF-UHFFFAOYSA-N 435.846 5.181 0 50 IKAA CCOc1ccc(S(=O)(=O)Nc2ccc3oc4c(c3c2)C[C@H](C(C)(C)C)CC4)cc1 944091 RHMXJUBCCDYJFJ-MRXNPFEDSA-N 427.566 5.783 0 50 IKAA C[C@H](NC(=O)c1ccccc1NC(=O)CSCc1ccccc1Cl)c1ccccc1 1119082 VDGSOBZQGXOUGQ-KRWDZBQOSA-N 438.980 5.703 0 50 IKAA CCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl 1787022 CYQIQGPIICOWHJ-ZDUSSCGKSA-N 431.216 5.019 0 50 IKAA Cc1cc(C)cc(OCC(=O)Nc2ccc3oc(-c4cc(F)c(F)cc4Cl)nc3c2)c1 2215641 NFZKQYIFALZBDR-UHFFFAOYSA-N 442.849 6.061 0 50 IKAA Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)NCc4ccc(Cl)cc4)c3n2)cc1 2769544 VCDOMCJYTCXFMO-UHFFFAOYSA-N 426.854 5.226 0 50 IKAA Cc1ccc2c(c1)c1c3n2CCCN(Cc2ccc(OCc4ccccc4)cc2)[C@@H]3CCC1 2928813 ZKXQQIFTFHUHNW-GDLZYMKVSA-N 436.599 6.812 0 50 IKAA CCCCc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccccc4F)cc3n2)cc1 2982937 YGPWLNKMZQNXAO-UHFFFAOYSA-N 447.539 5.029 0 50 IKAA Brc1ccc(-c2csc3ncnc(Oc4ccc5ccccc5c4)c23)cc1 8432148 UEGJAROVVVOVCT-UHFFFAOYSA-N 433.330 7.066 0 50 IKAA O=C(CSc1nc2c(c(-c3ccccc3)n1)CCCCC2)N1N=CC[C@@H]1c1ccccc1 10035354 PLHKDNRGYBFJJR-HSZRJFAPSA-N 442.588 5.464 0 50 IKAA COc1ccc(Cl)cc1NC(=O)CC[C@H]1CCCN(C(=O)c2cc3ccccc3[nH]2)C1 11957864 MPQVXGRTOIOKNG-MRXNPFEDSA-N 439.943 5.101 0 50 IKAA COc1ccc(CN(C(=O)c2ccc(C(F)(F)F)cc2)C2CCCC2)cc1OC(C)C 12325806 CLBKSJPJEADAFY-UHFFFAOYSA-N 435.486 6.086 0 50 IKAA Cc1ccc(NC(=O)C2=C(c3ccccc3)NC(=S)N[C@@H]2c2ccc(C(C)C)cc2)cc1 18093722 VRGNJIZZWYPPEZ-RUZDIDTESA-N 441.600 5.687 0 50 IKAA CCc1cc2c(=O)n(Cc3cn(-c4ccccc4)nc3-c3ccccc3)c(=S)[nH]c2s1 19641632 RXSUGBNTFRIZGX-UHFFFAOYSA-N 444.585 5.584 0 50 IKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3C2CCCCC2)cc1 25576577 UHFYHZVFSDUZRR-JTHBVZDNSA-N 431.363 6.452 0 50 IKAA CC(=O)c1cccc(CN(Cc2cccnc2)CC2CCN(Cc3ccccc3C)CC2)c1 55280976 CADMNOJGUZICFO-UHFFFAOYSA-N 441.619 5.507 0 50 IKAA C[C@@H]1CCN(C(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccccc2)N3)[C@H]2CCCC[C@H]21 229911627 QANJKHRCIWLGFM-WPLSPGFVSA-N 446.517 5.584 0 50 IKAA O=C(c1cc(-c2ccc(F)cc2)on1)N(Cc1ccc(F)cc1Cl)c1ccccn1 1857798689 XNOPZEVWTQJGFE-UHFFFAOYSA-N 425.822 5.515 0 50 IKAA CN(C)[C@@](C)(Cc1nc(-c2ccc(Oc3ccccc3)cc2)nn1-c1ccccc1)C(F)F 1875349464 YFCMXXZHZVIUNQ-SANMLTNESA-N 448.517 5.855 0 50 IKAA CCOc1cc(CC[C@H](C)O)ccc1OCc1cccc2c(Br)cccc12 1875357884 ATFYLRBEGPWMII-INIZCTEOSA-N 429.354 5.893 0 50 IKAA CC[C@H](CNc1cc(C(=O)OC)nc2ccc(Br)cc12)Oc1ccccc1F 2325861851 AJHZWGRBYSSGSM-CQSZACIVSA-N 447.304 5.193 0 50 IKAA O=C(NCc1cc2ccc(F)cc2nc1O)Nc1cccc(NC(=O)Nc2ccccc2)c1 2325878261 JHKPMJKLMLQUJP-UHFFFAOYSA-N 445.454 5.045 0 50 IKAA COC(=O)c1c(NC(=O)COc2ccccc2Cl)sc(C)c1-c1ccc(OC)cc1 651818 HKIZUMKLFAMXTJ-UHFFFAOYSA-N 445.924 5.190 0 50 IKAA CCOc1cc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc(OCC)c1OCC 951837 UYBIHAAYXCDDOC-UHFFFAOYSA-N 431.838 5.807 0 50 IKAA CCn1c(SCC(=O)N2c3ccccc3CCc3ccccc32)nnc1-c1ccco1 1160166 RKYGNIKBHPDULJ-UHFFFAOYSA-N 430.533 5.114 0 50 IKAA COc1ccccc1C(=O)Oc1ccc2c(=O)c(-c3nc4ccccc4s3)coc2c1 2206791 CFEHRCGMWXDVJW-UHFFFAOYSA-N 429.453 5.298 0 50 IKAA O=C(N[C@H](c1ccccc1)c1ccc(F)cc1)N[C@H](c1ccccc1)c1ccc(F)cc1 2898591 PYABQJXVKPIZGM-CLJLJLNGSA-N 428.482 6.143 0 50 IKAA CSc1nnc2c(n1)O[C@H](c1ccc(-c3ccc(F)cc3)o1)N(C(C)=O)c1ccccc1-2 2977887 VWRQOWOOHVEXOT-JOCHJYFZSA-N 448.479 5.104 0 50 IKAA C[C@@H](NC(=O)CC[C@]1(Cc2ccc(-c3ccccc3)cc2)CCC(=O)N1)c1cccs1 11872440 NNPOFTHCBDVNFL-NIYFSFCBSA-N 432.589 5.264 0 50 IKAA O=C(CCc1ccccc1F)N(Cc1cccnc1)C[C@H]1CCCN(C2CCCCC2)C1 11873874 MJNMGLATRKFGTC-QHCPKHFHSA-N 437.603 5.227 0 50 IKAA Cc1nc(C(=O)N(Cc2cccc(OCCc3cccs3)c2)C2CCCC2)cs1 12041265 HYAUIKLZNPKZOE-UHFFFAOYSA-N 426.607 5.720 0 50 IKAA Oc1ccc(CN2CCC(n3c(-c4ccc5c(c4)OCO5)nc4cc(F)ccc43)CC2)cc1 12149689 YXNBNOVMMVXIEU-UHFFFAOYSA-N 445.494 5.114 0 50 IKAA COc1ccccc1/C=C/CN1CCC[C@H](CCC(=O)Nc2cc(Cl)ccc2OC)C1 12303180 LNTFQWNTUHBPLZ-MBNRZODZSA-N 442.987 5.501 0 50 IKAA COC(=O)c1ccc(-c2nc(CN3CCCC[C@H]3CCc3ccc(O)cc3)c(C)o2)cc1 12385555 ALHJHBWKSPDDRG-QFIPXVFZSA-N 434.536 5.130 0 50 IKAA COc1ccc(CN2CCC(C(=O)Nc3ccc(Oc4ccccc4F)cc3)CC2)cc1 12590034 QCRQTFVADZYCDZ-UHFFFAOYSA-N 434.511 5.477 0 50 IKAA C[C@@H](CCc1ccccc1)NC(=O)c1ccccc1C(=O)N[C@H](C)CCc1ccccc1 16225971 NRKVFDFODNNQKG-SZPZYZBQSA-N 428.576 5.189 0 50 IKAA Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3C2CCCCC2)cc1 17265332 YATKPBYGTXMBDD-GMAHTHKFSA-N 425.370 6.207 0 50 IKAA CCOc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccc(C)s3)nc21 20615095 GKBSDOXTGBQPFH-UHFFFAOYSA-N 445.516 5.817 0 50 IKAA CCn1c2cc(I)ccc2c2cccc(I)c21 25693237 XBIJIIRRUZJZTM-UHFFFAOYSA-N 447.057 5.024 0 50 IKAA 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)C(C)(C)C 239347165 MFXRPKFYWKDYMI-LIVHYKCWSA-N 444.637 7.499 0 50 IKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CCC(C)C)[C@H](c3ccc(Cl)cc3)C2=C1O 409415657 VXHGITOWBPIDRA-QHCPKHFHSA-N 447.966 6.191 0 50 IKAA CCc1cc(O)nc(-c2cccc(NC(=O)NC[C@H](C)c3cccc(C(F)(F)F)c3)c2)n1 1875259719 HFDIFRMFFGKUPB-AWEZNQCLSA-N 444.457 5.356 0 50 IKAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CC[C@H](CC(C)C)C3)c12 1875318873 XTLPPHYCOXIQGS-OAHLLOKOSA-N 431.458 5.725 0 50 IKAA CCCc1nnc(N2C[C@@H]3CCC[C@H](NC(=O)[C@H](c4ccccc4)[C@@H](C)CC)[C@H]3C2)s1 1875338393 WFSCTXQECDDOFF-ZXDAYAIVSA-N 440.657 5.042 0 50 IKAA COc1ccccc1NC(=O)c1ccccc1NC(=O)C(c1ccccc1)c1ccccc1 643427 GARKZPAWNWMNMV-UHFFFAOYSA-N 436.511 5.718 0 50 IKAA Cc1ccc(C)c(N(CC(=O)Nc2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)c1 866592 SDBWUEJBNRXJRZ-UHFFFAOYSA-N 436.577 5.261 0 50 IKAA Cc1cc(C)c2nc(-c3cccnc3)cc(C(=O)Nc3ccc(C(=O)OC(C)C)cc3)c2c1 1068332 UQLWTQBDVIGROW-UHFFFAOYSA-N 439.515 5.731 0 50 IKAA COc1c(C(=O)Nc2ccc(N3CCCC3)cc2)cc2ccccc2c1Br 1069704 NVHLLLDHYZOWGR-UHFFFAOYSA-N 425.326 5.463 0 50 IKAA COc1ccc(CCn2c(-c3ccccc3)nc(=S)c3c2CC(C)(C)OC3)cc1OC 1123385 HQQBMBUDYNRQNI-UHFFFAOYSA-N 436.577 5.391 0 50 IKAA CCOc1ccc2nc(SCCC(=O)Nc3ccccc3Br)sc2c1 2773846 FUGBSCQHQSCTSF-UHFFFAOYSA-N 437.384 5.578 0 50 IKAA COc1ccc(C(C)(C)C)cc1NC(=O)COc1ccc2c3c(c(=O)oc2c1C)CCCC3 2826547 HLQOLVSNCZXLBD-UHFFFAOYSA-N 449.547 5.304 0 50 IKAA Cc1c(-c2ccccc2)nc2ccc(Cl)cc2c1C(=O)Nc1ccc2c(c1)OCCO2 2867841 SLHKIFNYEXGSIN-UHFFFAOYSA-N 430.891 5.887 0 50 IKAA COc1cccc(OC)c1C(=O)NC(=S)Nc1cccc(-c2nc3ccccc3s2)c1 2880904 WTVGRWQFFDYWER-UHFFFAOYSA-N 449.557 5.107 0 50 IKAA COc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1Br 2894507 SBMKVCBJPJXBQW-UHFFFAOYSA-N 439.334 5.987 0 50 IKAA Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4cccc(Cl)c4)c3N2)cc1 8444657 HGPIEWULRCWKKL-MSOLQXFVSA-N 434.849 5.758 0 50 IKAA COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1 9409972 PESJLSMYTNBMON-UHFFFAOYSA-N 448.693 6.111 0 50 IKAA COc1cccc(CN2CCC(C(=O)Nc3ccc(Oc4ccccc4F)cc3)CC2)c1 12112287 IREJGIFRNDUYFM-UHFFFAOYSA-N 434.511 5.477 0 50 IKAA COc1ccc(C(=O)N(C)CC2CCN(CCc3cccc(C(F)(F)F)c3)CC2)cc1C 12439664 HGORDSCFLCBZAH-UHFFFAOYSA-N 448.529 5.049 0 50 IKAA CCOc1ccccc1CN1CCC(n2nccc2NC(=O)c2ccccc2Cl)CC1 14975355 PYAGFKMGWYLZGD-UHFFFAOYSA-N 438.959 5.025 0 50 IKAA CN(C(=O)c1ccsc1)[C@@H](Cc1ccccc1F)C1CCN(C2CCCCC2)CC1 14994924 BKTFKMMXHWNNSA-DEOSSOPVSA-N 428.617 5.615 0 50 IKAA Cc1cc(=O)c(C(=O)O)c2n1-c1cc(C(F)(F)F)ccc1S[C@@H](c1ccccc1)C2 299777762 NLUQZZSCLLLELL-LJQANCHMSA-N 431.435 5.252 0 50 IKAA CC(C)n1c(CCCCc2nc3ccc(Cl)cc3n2C(C)C)nc2ccc(Cl)cc21 1772491141 BKXWKALCEHEEGI-UHFFFAOYSA-N 443.422 7.420 0 50 IKAA CC(C)c1nc(Cl)cc(=NC[C@@H]2C[C@H](C)N(C(=O)C[C@@H]3CCC[C@H]4CCCC[C@H]34)C2)[nH]1 1875337648 CEPFRKFHDQMUFU-WHZJULEDSA-N 447.067 5.321 0 50 IKAA CC[C@H](C)C[C@@H](C)C(=O)N1CCCC2(CCN(c3cc(C)nc([C@H](C)CC)n3)CC2)C1 1875338102 NOJCCIBARIAQMJ-PWRODBHTSA-N 428.665 5.580 0 50 IKAA O=C(/C=C/c1cccc2ccccc12)N1CCN(C(=O)/C=C/c2cccc3ccccc23)CC1 671422 ZTOPKOQTTIDAOQ-YTEMWHBBSA-N 446.550 5.390 0 50 IKAA Cc1ccc(SCCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)cc1 1129348 FLHKQZSNGDBHSN-UHFFFAOYSA-N 440.590 5.225 0 50 IKAA CC[C@@H](Sc1nnc2c3ccccc3n(C(C)C)c2n1)C(=O)N[C@H](C)c1ccccc1 1131121 WYIJZAXDZVKRLO-OXQOHEQNSA-N 433.581 5.309 0 50 IKAA Cc1cccc(C)c1NC(=O)COc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1C 2840783 FWJBOQGCDAALIV-UHFFFAOYSA-N 441.527 5.635 0 50 IKAA CCCOc1ccc(-c2cc(C(=O)N[C@@H](C)c3ccncc3)c3cc(C)ccc3n2)cc1 2867825 RGXONLUYQYZSFE-IBGZPJMESA-N 425.532 5.885 0 50 IKAA O=C(c1ccc(CSCc2ccccc2)cc1)N(Cc1ccccc1)Cc1ccccc1 2959410 RQOSZOCDWYMBHW-UHFFFAOYSA-N 437.608 6.963 0 50 IKAA O=C(Nc1nnc(Cc2ccc(Cl)cc2Cl)s1)Nc1ccc(Cl)cc1Cl 9041254 AKZFPPLHFACIDZ-UHFFFAOYSA-N 448.162 6.387 0 50 IKAA COc1cc(C(=O)N(C)CC2CCN(CCc3cccc(C(F)(F)F)c3)CC2)ccc1C 11816369 COXBRPPASOVKAC-UHFFFAOYSA-N 448.529 5.049 0 50 IKAA COCc1cc(C)nc2sc([C@H](O)c3ccccc3)c(NC(=O)c3ccc(OC)cc3)c12 12445359 MBRZQZFQJFNCMU-JOCHJYFZSA-N 448.544 5.094 0 50 IKAA Cc1ccc(C(=O)c2sc3nc(-c4ccc(C)cc4)cc(C(F)(F)F)c3c2N)cc1 16730616 UWOJKESNXOLVGK-UHFFFAOYSA-N 426.463 6.412 0 50 IKAA COc1cccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)N[C@@H](C)c4ccccc4)c3N2)c1 226709652 LQVVRETYJPAIQE-GKCIPKSASA-N 444.457 5.043 0 50 IKAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3C[C@@H](OC(C)=O)[C@@]12C 253612358 KNHGHMDIHVHLKX-GRXOVPLHSA-N 446.628 5.345 0 50 IKAA COc1ccc(-n2c(N)c(C(=O)Nc3cccc(C(F)(F)F)c3)sc2=S)cc1 1775976445 MRIUZFWLWIKKHN-UHFFFAOYSA-N 425.457 5.130 0 50 IKAA CC(C)(C)n1cc(C(=O)OC[C@H]2CCCC[C@@H]2C(F)(F)F)c(-c2ccccc2Cl)n1 1875343150 FAONHLNZWGFMSM-PBHICJAKSA-N 442.909 6.484 0 50 IKAA COc1ccc(-c2cc(C(=O)NCc3ccc(Oc4ccc(C(C)C)cc4)cc3)no2)cc1 2050025003 MQANYWLLIWVZRF-UHFFFAOYSA-N 442.515 6.196 0 50 IKAA O=C(Nc1nc(COc2ccccc2)cs1)c1sc2cc(Cl)ccc2c1Cl 1144293 DLPNDKUZDGERJG-UHFFFAOYSA-N 435.357 6.496 0 50 IKAA O=C(NCCCn1nc(C(F)(F)F)c(Cl)c1C1CC1)c1ccc(Cl)cc1Cl 2798340 VTOKFAHHNWQMHH-UHFFFAOYSA-N 440.680 5.560 0 50 IKAA Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3C(=O)c2ccccc2)cc1 8426618 VXNCYQATTAKWLC-XUZZJYLKSA-N 447.332 5.510 0 50 IKAA COc1ccccc1NC(=O)Nc1cc(NC(=O)Nc2ccccc2OC)c(C)nc1C 8684509 VTJGMANDVDAQHG-UHFFFAOYSA-N 435.484 5.004 0 50 IKAA O=C(c1cccc(F)c1)N(Cc1cccc(OCCc2cccs2)c1)C[C@H]1CCCO1 12219001 IJBHEZAZMBDNTL-HSZRJFAPSA-N 439.552 5.330 0 50 IKAA O=C(c1cc2sccc2[nH]1)N(Cc1cccnc1)C[C@@H]1CCCN(C2CCCCC2)C1 12429293 PVQRHGCLQIEXOX-HXUWFJFHSA-N 436.625 5.312 0 50 IKAA COc1ccccc1CN1CCC(CN(CC(C)C)C(=O)c2cc3ccccc3[nH]2)CC1 12759823 ROADVUIWQGKEFX-UHFFFAOYSA-N 433.596 5.187 0 50 IKAA O=C(c1cccc(F)c1)N(Cc1cccc(OCCc2ccsc2)c1)C[C@H]1CCCO1 15001022 OYLZEMDAHUTYDO-XMMPIXPASA-N 439.552 5.330 0 50 IKAA CCOC(=O)[C@]1(C/C=C/c2ccccc2)CCCN(C(=O)c2ccc(-c3ncc[nH]3)s2)C1 15075822 OVMUZVVQKNWJIS-GZKVFJCDSA-N 449.576 5.027 0 50 IKAA COc1cc(C)c(-c2nc(CN3CCN(c4nc5ccccc5s4)CC3)c(C)o2)cc1C 55183293 MCQTZGSNKONBEE-UHFFFAOYSA-N 448.592 5.207 0 50 IKAA CC(C)CC[C@H](C)NC(=O)c1ccccc1SCC(=O)N[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2 239284873 CHISSKPFRNWYMB-UTNFEIGLSA-N 430.658 5.274 0 50 IKAA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(Cl)cc2Cl)cc1 245242002 WCRYHSNIGWWFMM-GMAHTHKFSA-N 425.315 6.244 0 50 IKAA COc1ccc(C2=NN3[C@H](C4CCCCC4)Oc4c(Cl)cc(Cl)cc4[C@H]3C2)cc1 248257839 UHFYHZVFSDUZRR-GGAORHGYSA-N 431.363 6.452 0 50 IKAA COCCn1cc(CCCC(=O)N2CCCC[C@@H]2c2nc3ccccc3[nH]2)c2ccccc21 252497690 QNBIFXDGEZKZQK-RUZDIDTESA-N 444.579 5.241 0 50 IKAA COc1ccc(C(=O)Nc2ccc(-c3cn4cc(C(F)(F)F)cc(Cl)c4n3)cc2)cc1 263639611 AEMOQIVUFQDTCY-UHFFFAOYSA-N 445.828 5.934 0 50 IKAA CC(=O)c1ccc(N2CC[C@H](NC(=O)C[C@@H]3CCC[C@H]4CCCC[C@@H]34)C3(CCC3)C2)nc1 1875337260 VEYPXXSLFKXGSZ-JSRBNTPPSA-N 437.628 5.146 0 50 IKAA COC(=O)[C@H]1CN(Cc2cccc(Oc3cccc(Cl)c3)c2)c2ccc(F)cc2O1 1875343059 OUOIKUKADWZSSF-JOCHJYFZSA-N 427.859 5.212 0 50 IKAA O=C1CS[C@H](c2ccc(Cl)cc2)c2c(-c3ccccc3)nn(-c3ccccc3)c2N1 717984 GKJGBCNKCCPKHC-HSZRJFAPSA-N 431.948 5.967 0 50 IKAA Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4ccc(F)cc4F)cc3n2)cc1 848712 CHSZVFVFKHYFFP-UHFFFAOYSA-N 432.352 5.254 0 50 IKAA CCc1ccccc1NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(Cl)cc1 1110801 AXMWAIALEVRTAW-UHFFFAOYSA-N 442.968 5.045 0 50 IKAA Cc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(F)cc2)cc1C 1145038 OHOUIZNVYJUJAO-UHFFFAOYSA-N 446.551 5.345 0 50 IKAA CCc1ccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccc(Cl)cc2)N3)cc1 1213736 TVGAJSJJSAQBCH-IEBWSBKVSA-N 448.876 6.012 0 50 IKAA O=C1C2(CCC13COC(c1ccc(Cl)cc1)OC3)COC(c1ccc(Cl)cc1)OC2 1229623 KMUNDXISPVWRBD-UHFFFAOYSA-N 449.330 5.120 0 50 IKAA CCc1cccc(CC)c1NC(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1 2863106 FLAFJIIDECGRSF-UHFFFAOYSA-N 443.576 5.185 0 50 IKAA CC[C@@]1(C)C[C@@](CCNCc2ccc(OC)c(OC)c2)(c2ccccc2OC)CCO1 4111100 LZCRRXFBCSZFKT-UIOOFZCWSA-N 427.585 5.109 0 50 IKAA biogenic CCc1ccc(-c2cc(C(=O)O[C@@H](CC)C(=O)c3ccccc3)c3cccc(C)c3n2)cc1 9933843 FEVZJXFZWZZVAP-SANMLTNESA-N 437.539 6.591 0 50 IKAA COc1cc(-c2nc(CN3CCC[C@@H](COc4cccc(F)c4)C3)c(C)o2)ccc1F 12304170 GCDVDDPGVLWSHL-QGZVFWFLSA-N 428.479 5.228 0 50 IKAA CCCCCc1ccc(-c2ccc(-c3noc(-c4ccc(OC)c(OC)c4)n3)cc2)cc1 13894725 GPTUUVAXGXRVQW-UHFFFAOYSA-N 428.532 6.821 0 50 IKAA CCc1c(C)sc(NC(=O)c2c(Cl)cnn2C)c1C(=O)Nc1ccc(Cl)cc1 17101177 VVYKJXZAVYDVGT-UHFFFAOYSA-N 437.352 5.164 0 50 IKAA Cc1sc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)c(C(=O)OC(C)C)c1-c1ccc(F)cc1 19646034 GKSNOICXHBBMKJ-SJORKVTESA-N 447.528 5.257 0 50 IKAA Cn1nc(C(=O)Nc2ccccc2C(C)(C)C)cc1C(=O)Nc1ccccc1C(C)(C)C 20617492 VSNMYJPTTDSFGD-UHFFFAOYSA-N 432.568 5.520 0 50 IKAA O=C(O)Cc1ccccc1Sc1ccc(OCc2ccc3cc(Cl)ccc3n2)cc1 35801272 SYPCCEGVVLHRCA-UHFFFAOYSA-N 435.932 6.246 0 50 IKAA C[C@H](Sc1nnc(-c2cccs2)n1C[C@@H]1CCCO1)c1noc(-c2ccccc2)n1 170610405 MFTZBRJVGUOBHA-HOCLYGCPSA-N 439.566 5.089 0 50 IKAA CCOc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccc(C(C)C)cc2)cc1 245241828 QLYJDPXFWFSPMG-BDYUSTAISA-N 446.978 7.104 0 50 IKAA CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@@](=O)(c1ccc(N(C)C)cc1)[C@@H](O)c1ccc(F)cc1 245328160 SMNNPRYAEDCRGM-VGESOYHRSA-N 447.531 5.964 0 50 IKAA CCCCCC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3C=C(C)C4=C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 253499412 GODCGUYMQPRACL-RTIMPQHISA-N 442.640 5.928 0 50 IKAA biogenic O=C1C[C@@H](c2ccc(Br)cc2)c2cn(Cc3ccccc3)c3cccc(c23)N1 263586701 XAKNEDUJRKYDOB-IBGZPJMESA-N 431.333 5.926 0 50 IKAA biogenic O=C(Nc1ccccc1Cl)c1ccc(OCCN2CCC(C(F)(F)F)CC2)cc1 263640108 XXJPQWPIFZNTIF-UHFFFAOYSA-N 426.866 5.245 0 50 IKAA CCc1nc(Cl)c(CC)c(N2CC[C@@H](N(C)C(=O)[C@H](CC3CCCCC3)C(C)C)C2)n1 1875336272 BIDFYKIUZMZWCG-TZIWHRDSSA-N 449.083 5.535 0 50 IKAA Cc1cc(-c2ccc(NC(=O)c3ccoc3C)c(C)c2)ccc1NC(=O)c1ccoc1C 695624 JXWIGDSRDUXPMR-UHFFFAOYSA-N 428.488 6.278 0 50 IKAA O=C(CSc1nc2ccccc2s1)Nc1ncc(Cc2cccc(Cl)c2)s1 1153041 ASHYABBIDPIVDP-UHFFFAOYSA-N 431.995 5.728 0 50 IKAA Cc1cc(CSc2ccccc2)ccc1NC(=O)[C@@H](C)Sc1ccc(Cl)cc1 2085134 LSVZAVSMIBZIIH-QGZVFWFLSA-N 428.022 7.060 0 50 IKAA COc1ccc(-c2[nH]c(-c3ccc(F)cc3)nc2SCC(=O)NC2CCCC2)cc1 8683345 JJEPJRWABJVGHL-UHFFFAOYSA-N 425.529 5.042 0 50 IKAA CC[C@H](Sc1nc2ccccc2s1)C(=O)NC1=NN=C(c2ccc(C)cc2)CS1 9408696 ZVVPPZOYWVANRM-KRWDZBQOSA-N 440.619 5.099 0 50 IKAA COc1ccc(CNc2nc(C)c(-c3ccn(Cc4ccccc4F)n3)s2)c(OC)c1 12191545 BMJQJHRLHUMSCV-UHFFFAOYSA-N 438.528 5.132 0 50 IKAA COc1ccc(Cl)cc1NC(=O)CC[C@@H]1CCCN(C(=O)c2ccccc2SC)C1 12718684 YMSPRFKEWYCGDV-INIZCTEOSA-N 447.000 5.342 0 50 IKAA COc1ccc(C(c2c(C)[nH]c3ccccc23)c2c(C)[nH]c3ccccc23)c(OC)c1OC 15016628 FRZISIURBYCTLF-UHFFFAOYSA-N 440.543 6.472 0 50 IKAA CCOc1ccc(CN2CCc3cc(OC)c(OC)cc3[C@H]2c2cccc(Cl)c2)cc1 16672180 ZDEMKRSXFDGTEE-AREMUKBSSA-N 437.967 5.904 0 50 IKAA c1ccc(CN2CCN(c3cc(-c4ccccc4)nc4c(-c5ccccc5)cnn34)CC2)cc1 27585899 RGHUTQLKDOEJQY-UHFFFAOYSA-N 445.570 5.386 0 50 IKAA O=C(NNC1=C(C(=O)C(F)(F)F)CCCCCCCCCC1)c1ccc(Cl)cc1 254292477 LLAVRDVGSFIMTJ-UHFFFAOYSA-N 430.898 5.875 0 50 IKAA O=C(OCc1nnc(C2CCC2)s1)c1ccc(-c2noc(-c3ccc(F)cc3)n2)cc1 1875352349 CAEBVGRAULXOBL-UHFFFAOYSA-N 436.468 5.019 0 50 IKAA Cc1ccc(-n2c(SCC(=O)Nc3cc(C)cc(C)c3)nc3ccccc3c2=O)cc1 731811 KUUIHGDWEVSDNF-UHFFFAOYSA-N 429.545 5.042 0 50 IKAA C[C@@H](NC(=O)c1ccccc1NS(=O)(=O)c1cc(Cl)ccc1Cl)c1ccccc1 1115273 ZZDVIHDHZRNIKO-CQSZACIVSA-N 449.359 5.285 0 50 IKAA COc1cc(C)c(/C=C2\SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)cc1C(C)C 1167903 ZLQTXBGAXQIBET-NHDPSOOVSA-N 443.952 5.700 0 50 IKAA COc1ccc(OCC(=O)N2c3ccccc3Sc3ccc(C(F)(F)F)cc32)cc1 1202338 QOVKFOAKVZOGIG-UHFFFAOYSA-N 431.435 5.922 0 50 IKAA O=C(Nc1c(Br)cc(Cl)cc1Br)C(Cl)(Cl)Cl 2172267 CITJTJWCPJRIRS-UHFFFAOYSA-N 430.738 5.174 0 50 IKAA CC[C@H](C)c1ccc([C@@H](C)NC(=O)c2cc(Br)ccc2OC(F)F)cc1 2792702 UCXWNIQRFDBPPI-QWHCGFSZSA-N 426.301 6.055 0 50 IKAA C[C@H](NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)c1ccccc1 2998171 UEMVYLGRUYBOAX-KRWDZBQOSA-N 448.979 5.557 0 50 IKAA CCOC(=O)c1[nH]c2c(c1Cc1ccccc1OC)C(=O)C[C@H](c1ccc(OCC)cc1)C2 8594118 OHLILFMIUCOFMV-LJQANCHMSA-N 447.531 5.102 0 50 IKAA COc1ccc(NC(=O)Nc2ccc(Nc3nc(C)cc(N4CCCCC4)n3)cc2)cc1 9573438 BFQYIQMZRXMHSJ-UHFFFAOYSA-N 432.528 5.172 0 50 IKAA N=C1NC(=O)/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(Cl)c2)S1 16214253 DNASWZQVBDHDNW-RZNTYIFUSA-N 448.158 6.018 0 50 IKAA COC(=O)c1sccc1NC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2ccc(C)cc12 16392699 GYHMJYAEMVFJON-UHFFFAOYSA-N 446.484 5.039 0 50 IKAA COC(=O)c1c(NC(=O)[C@@H]2CC(C)=C(C)C[C@@H]2C(=O)O)sc(C)c1-c1ccc(C)cc1 19634449 LISNNXXTTZBZGY-MSOLQXFVSA-N 441.549 5.204 0 50 IKAA O=C(Nc1ccc(OCC2CC2)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 35287560 MZKGSCVYSMCBBD-UHFFFAOYSA-N 429.472 5.535 0 50 IKAA in-vitro CCN1c2ccccc2N[C@H]2[C@@H]1N(C(=O)c1ccccc1)C(=O)N2c1ccc(Cl)cc1 43155179 ILLNJKRBIAMVEB-YADHBBJMSA-N 432.911 5.027 0 50 IKAA N#Cc1ccc(C(=C(c2ccc(C#N)cc2)c2ccc(C#N)cc2)c2ccc(C#N)cc2)cc1 169375231 MKUUESUDECITIV-UHFFFAOYSA-N 432.486 6.181 0 50 IKAA O=C(NCc1ccc(F)cc1)[C@H]1c2ccccc2C(=O)N(Cc2ccccc2)C12CCCC2 169772745 IZSUMCKKNYQYMY-RUZDIDTESA-N 442.534 5.195 0 50 IKAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@@]12C 257348326 DJODDBKOSONKJI-NSCVLMRXSA-N 448.644 5.137 0 50 IKAA CCCOc1ccccc1C(=O)NC[C@@H](c1ccccc1Cl)c1c[nH]c2ccccc12 1857798908 GACDXVKAYMJJRI-NRFANRHFSA-N 432.951 6.172 0 50 IKAA CC(C)c1ccc(S(=O)(=O)Nc2nc([C@H]3CCC[C@@H](C(F)(F)F)C3)cs2)cc1 2325867410 VHWAYXCQXSZWMY-LSDHHAIUSA-N 432.533 5.903 0 50 IKAA COc1ccccc1C(=O)Nc1ccc(-c2nc3cc(C(=O)c4ccccc4)ccc3[nH]2)cc1 1075014 SUAUBBRHYVMSRW-UHFFFAOYSA-N 447.494 5.722 0 50 IKAA COc1ccc(-c2nnc(SCc3cccc(F)c3)n2-c2ccc(Cl)cc2)cc1 1806057 AKVOUVMVWGHSQI-UHFFFAOYSA-N 425.916 6.028 0 50 IKAA CCCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)[C@@H]1CCCO1 2101274 XIOZNJHBEHADFS-NRFANRHFSA-N 435.545 5.766 0 50 IKAA COC(=O)c1cc(-c2ccccc2)sc1NC(=S)Nc1ccc(C)cc1OC(F)F 2857919 CBALVUBRJBGANF-UHFFFAOYSA-N 448.516 5.920 0 50 IKAA COc1cccc(OC)c1CNc1nc(C)c(-c2ccn(Cc3ccccc3F)n2)s1 11909632 FWELPMBQCUBNEL-UHFFFAOYSA-N 438.528 5.132 0 50 IKAA COc1ccc(N[C@H]2CCCN(C(=O)c3ccccc3-c3ccccc3C)C2)cc1OC 12439111 HVCDYSILELKUEW-NRFANRHFSA-N 430.548 5.396 0 50 IKAA O=C(c1cccc(F)c1)N(Cc1ccc(OCc2cccc(F)c2)cc1)C[C@H]1CCCO1 14879413 FFWIVYDBXMKJAX-RUZDIDTESA-N 437.486 5.365 0 50 IKAA Cc1cccc([C@H](O)c2cncn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1C 82048768 MRSWAVYGHKFFDV-PMERELPUSA-N 444.578 6.422 0 50 IKAA CC(C)=CCC[C@]1(C)CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](C)C(=O)CC[C@@H]4[C@@]3(C)CC[C@@]2(C)C1 85599858 HXPXUNQUXCHJLL-QCTGIGDFSA-N 426.729 8.767 0 50 IKAA biogenic CCN(CC)CCOc1ccc(/C(=C(\c2ccccc2)[N+](=O)[O-])c2ccc(OC)cc2)cc1 95918056 YYSUVHNBAMYSOX-CYYJNZCTSA-N 446.547 5.609 0 50 IKAA COc1ccc(Br)cc1[C@@H]1Nc2ccc(C(=O)O)cc2[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]12 244787952 QGXWXFJKVQKCMT-DNLDMXRNSA-N 428.326 5.452 0 50 IKAA O=C1C[C@H](c2cccc(Oc3ncccn3)c2)c2cn(Cc3ccccc3)c3cccc(c23)N1 263584831 BIQHLEJILTYTTK-JOCHJYFZSA-N 446.510 5.746 0 50 IKAA biogenic O=C(O)[C@@]12C[C@H]3C[C@@H](C1)C[C@](c1ccc([C@@]45C[C@@H]6C[C@@H](C[C@@](C(=O)O)(C6)C4)C5)cc1)(C3)C2 1083070989 SEBFRJUCYLOQKF-WEROFYFXSA-N 434.576 5.532 0 50 IKAA Cc1c(C(=O)OCc2cc(-c3cccc(F)c3F)ccc2F)[nH]c2c1C(=O)CC(C)(C)C2 1875343309 HMHITYFXWBANFM-UHFFFAOYSA-N 441.449 5.920 0 50 IKAA COC(=O)COc1ccc2c(=O)c(-c3cccc4ccccc34)c(C(F)(F)F)oc2c1 942732 BXGAGDQKSKTHNG-UHFFFAOYSA-N 428.362 5.184 0 50 IKAA CCOc1ccc(C(=O)NC(=S)Nc2cccc3ccccc23)cc1Br 1171196 JZMTXGRJPMJERA-UHFFFAOYSA-N 429.339 5.128 0 50 IKAA CC(C)(C)c1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3)c2)cc1 1175853 UFVBCJJKAOMCOE-UHFFFAOYSA-N 431.561 5.363 0 50 IKAA CCC(=O)Nc1ccc2oc(-c3cc(I)ccc3Cl)nc2c1 1204061 CNSXOHMCZHXKPC-UHFFFAOYSA-N 426.641 5.101 0 50 IKAA COc1ccc(Cl)cc1NC(=O)c1cccc(COc2ccccc2Br)c1 2111118 LOIMWJDQFQUPIY-UHFFFAOYSA-N 446.728 5.942 0 50 IKAA CCN(CC)CCCn1c(S)nnc1-c1ccc(COc2cc(C)ccc2Cl)cc1 2793439 ABTXDPQFEMAHIP-UHFFFAOYSA-N 445.032 5.507 0 50 IKAA CC(C)c1ccc(N[C@H](c2ccc(Br)cc2)[P@@]2(=O)OCC[C@@H](C)O2)cc1 3877628 UEIQKGORCSFFPI-VPDXNNENSA-N 438.302 6.702 0 50 IKAA CCCCCOc1ccccc1NC(=O)O[C@@H]1[C@H]2CC[C@@H]([C@@H]1CN(CC)CC)C(C)(C)C2 4578000 FFYFIZPYPAOCAI-DEJKCJRPSA-N 444.660 6.587 0 50 IKAA O=C(C1CCN(Cc2ccc(F)cc2)CC1)N(CCc1ccccc1)Cc1ccccc1 4725526 MFELZSOBTNRDDQ-UHFFFAOYSA-N 430.567 5.309 0 50 IKAA CC[C@H](Oc1ccccc1)C(=O)Nc1cc(-c2ccccc2OC)nn1-c1ccccc1 8626905 XRXYLRANMXOHTD-QHCPKHFHSA-N 427.504 5.344 0 50 IKAA CCOc1ccc(N2C(=O)/C(=C/c3cc(C(C)C)c(OCC)cc3C)N(C)C2=S)cc1 9296033 BEVDCHCZGXQOID-JCMHNJIXSA-N 438.593 5.520 0 50 IKAA O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)C1CCN(Cc2c(F)cccc2F)CC1 12439075 GAWKSLNEYAXBND-UHFFFAOYSA-N 446.501 5.359 0 50 IKAA CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(C(=O)Nc2cc(C)ccc2OC)CC1 12453649 RNQGDDKDDQAAQS-UHFFFAOYSA-N 444.959 5.077 0 50 IKAA CC1=C(C)C[C@H](C(=O)Nc2sc(C(C)C)cc2C(=O)Nc2ccccc2)[C@@H](C(=O)O)C1 19632104 CMJYPFIVKMPALK-ROUUACIJSA-N 440.565 5.510 0 50 IKAA COc1cc(OC)c([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(F)cc4)=NN32)cc1OC 25583161 HJWQVJMHMFWSQI-NBGIEHNGSA-N 434.467 5.094 0 50 IKAA C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1C/C(=C/c1ccc(Cl)cc1Cl)[C@H]2O 253596682 UVKLEPAXPBFJMQ-NDICMACUSA-N 447.446 6.671 0 50 IKAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C 253614055 XHQVLSIVZIPGLE-ROTMOMJBSA-N 446.628 5.345 0 50 IKAA CC(=O)O[C@@H]1CC[C@]2(C)C(=CC=C3[C@@H]2CC[C@]2(C)[C@@H]3CC[C@H]2[C@H](C)CC[C@@H](C)C(C)C)C1 257349441 OEQXNFVIQLJFHG-PZEBXLIESA-N 440.712 8.126 0 50 IKAA Cc1c(C(=O)N2CCC[C@H](C)C2)sc2ncnc(NCCc3c[nH]c4ccccc34)c12 299757560 GYHGAMJKZUNWLT-HNNXBMFYSA-N 433.581 5.008 0 50 IKAA COc1ccc(NC(=O)C2(N3C(=O)C[C@H]3c3ccc(OC(C)C)cc3)CCCCC2)cc1 720398 KZJDBBVJCDINJJ-QHCPKHFHSA-N 436.552 5.097 0 50 IKAA Cc1cccc(-n2c(SCc3ccc4c(c3)OCO4)nc3sc4c(c3c2=O)CCC4)c1 1131369 QXFIRZNFFIJUAF-UHFFFAOYSA-N 448.569 5.265 0 50 IKAA O=C(NC(=S)Nc1cc(-c2nc3ccccc3o2)ccc1Cl)c1cc2ccccc2o1 1174974 WRXGDWDSRCVBNE-UHFFFAOYSA-N 447.903 6.021 0 50 IKAA COc1cc(/C=C2\N=C(c3cccs3)OC2=O)ccc1OCc1ccc(Cl)cc1 1193324 IWXGILRMKLSACU-BOPFTXTBSA-N 425.893 5.334 0 50 IKAA O=c1c2c3c(sc2nc(SCc2ccccc2F)n1-c1ccc(Cl)cc1)CCC3 2259323 QCKQHYDGMGMKAE-UHFFFAOYSA-N 442.968 6.021 0 50 IKAA Cc1cccc(NC(=O)COc2ccccc2CNc2ccc(Br)cc2)c1 2845964 ABVXAOPYMYXFBU-UHFFFAOYSA-N 425.326 5.387 0 50 IKAA CC(C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccccc4Cl)c3)nc2c1 2856380 MKISPXWSRJSCJS-UHFFFAOYSA-N 449.963 6.398 0 50 IKAA CSc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1 2881119 KZPKXWLVRYEBRG-UHFFFAOYSA-N 426.563 5.078 0 50 IKAA Cc1ccc(-c2ccc(OC(=O)N[C@H](c3ccccc3)C(Cl)(Cl)Cl)c(C)c2)cc1 2905503 FNOAPBKNJHCFIV-OAQYLSRUSA-N 448.777 7.170 0 50 IKAA Cc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cccc5ccccc45)cc3)nc2c1 3002951 GEOQBSWYIHQQHE-UHFFFAOYSA-N 437.524 6.083 0 50 IKAA O=C(N[C@@H](Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl)OCc1ccccc1 3137202 HWGXGXSAUNWMHS-CQSZACIVSA-N 442.557 6.028 0 50 IKAA C[C@@H](NC(=O)CC[C@@]1(Cc2ccc(-c3ccccc3)cc2)CCC(=O)N1)c1cccs1 11872437 NNPOFTHCBDVNFL-BCHFMIIMSA-N 432.589 5.264 0 50 IKAA COc1cc(Br)cc2cc(C(=O)Oc3ccc(C(C)(C)C)cc3)c(=O)oc12 12381706 QCVPNWHGXUVFIK-UHFFFAOYSA-N 431.282 5.081 0 50 IKAA CC1(C)CCC[C@H](N2CCC(n3nccc3NC(=O)Nc3ccccc3Cl)CC2)C1 12707666 LEJMSCQRYPYQPS-SFHVURJKSA-N 429.996 5.786 0 50 IKAA O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)NC12CC3CC(CC(C3)C1)C2 14358964 SIFVYSXPVOBKBK-UHFFFAOYSA-N 443.616 5.921 0 50 IKAA COc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2cc3ccccc3s2)CC1 14968240 VFJWOFVGCNXFID-UHFFFAOYSA-N 446.576 5.196 0 50 IKAA CCCc1ccc(-c2c(C)sc(NC(=O)[C@H]3CC=CC[C@H]3C(=O)O)c2C(=O)OC)cc1 19634491 XVCLRGCYQFMTNA-ZWKOTPCHSA-N 441.549 5.068 0 50 IKAA CCCC[Sn](CCCC)(CCCC)c1csc([Si](C)(C)C)n1 169919255 WNNGESKFUIMQQE-UHFFFAOYSA-N 446.365 5.744 0 50 IKAA COc1ccc2nc(Cl)c([C@H]3CC(c4cccc(C)c4)=NN3C(=O)c3ccco3)cc2c1 170620040 OLKIHNPYTACJEU-JOCHJYFZSA-N 445.906 5.790 0 50 IKAA C[C@H](NC(=O)CN1CCC[C@H]1c1nc2ccccc2s1)c1ccc(Br)cc1 248380214 PHMCJPPPGLNKGP-KSSFIOAISA-N 444.398 5.073 0 50 IKAA Cc1ccc(C(=O)Nc2ccc(-c3cn4cc(C(F)(F)F)cc(Cl)c4n3)cc2)cc1 263639943 PLHPULSHZVZFNR-UHFFFAOYSA-N 429.829 6.234 0 50 IKAA O=C(CSc1nnc2sc3ccccc3n12)N1c2ccccc2CCc2ccccc21 718889 QPESYKQPZKRRFM-UHFFFAOYSA-N 442.569 5.500 0 50 IKAA Cc1ccc(C)c(-c2nc3ccccc3c(C(=O)N3CCN(c4ccccc4)CC3)c2C)c1 1068274 AVPSKNXTBKFMEL-UHFFFAOYSA-N 435.571 5.789 0 50 IKAA CCOc1cc(/C=C2\SC(=O)N(CC)C2=O)cc(Cl)c1OCc1cccc(F)c1 1179851 IKCWYOAKHJJADZ-WQRHYEAKSA-N 435.904 5.513 0 50 IKAA Cc1cccc(NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccccc2)c1 1193983 UBXCRAYOFGWPRV-UHFFFAOYSA-N 449.359 5.136 0 50 IKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Cl)c2ccc(C)cc2C)cc1 1219161 NADMLCDOAQAKLX-UHFFFAOYSA-N 442.968 5.099 0 50 IKAA COc1c(Cl)cc(C(=O)Nc2ccc(NC(=O)c3cccc(Cl)c3)cc2)cc1Cl 1410160 DSFKWBGQZLEXOD-UHFFFAOYSA-N 449.721 6.160 0 50 IKAA O=C(NC(=S)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1)c1ccccc1Cl 2951007 VJGSTHPFQNUCOB-UHFFFAOYSA-N 442.327 5.928 0 50 IKAA COc1ccc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@H]2c2cccs2)c(OC)c1 8706493 UFIMGEFGWXDQDG-QFIPXVFZSA-N 446.532 5.043 0 50 IKAA Cc1ccc(C(=O)N(Cc2cccc(OCCc3cccs3)c2)C[C@H]2CCCO2)cc1 12150310 LXYHWANCECLHIM-XMMPIXPASA-N 435.589 5.499 0 50 IKAA COc1ccc(-c2nc(CN3CCCC[C@@H]3c3nc4ccccc4[nH]3)c(C)o2)c(OC)c1C 12316613 UMJVYNARXBJAMY-JOCHJYFZSA-N 446.551 5.579 0 50 IKAA COc1ccc(Cl)cc1N1C(=O)[C@H]2[C@@H](C1=O)C1(C)c3ccccc3C2(C)c2ccccc21 16213576 VJJMCXZFWZIQHU-DDBVPJQNSA-N 443.930 5.093 0 50 IKAA CC(C)NC(=O)/C(=C\c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=O)c1ccccc1 19833810 LUTHIAFIZSYXCV-DEDYPNTBSA-N 443.330 5.549 0 50 IKAA Cc1cccc(N2CCN([C@H](c3ccccc3)c3nnc(-c4ccccc4F)o3)CC2)c1C 20178556 WQHANZFTIDBCLA-RUZDIDTESA-N 442.538 5.404 0 50 IKAA COc1ccc(-c2cc(C(F)(F)F)c3c(C)nn(Cc4ccccc4Cl)c3n2)cc1 20616857 BXKUOAWEZCJOEI-UHFFFAOYSA-N 431.845 6.136 0 50 IKAA COc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 25577138 SSHVRSKIJMVKPD-BDYUSTAISA-N 440.930 6.744 0 50 IKAA COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 25726097 KCGQCQPWFSUPDS-SFESAZTESA-N 446.628 5.345 0 50 IKAA CC(=O)N[C@@H]1C=C2C[C@@H](O)CC[C@]2(C)[C@@H]2CC[C@]3(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@@H]3[C@@H]12 43758059 HKIHSDNRYFUGCU-XSSHXMBYSA-N 443.716 6.503 0 50 IKAA c1ccc([C@@H]2OCC[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)cc1 43763381 QTYBYBJRXWKEHC-URLMMPGGSA-N 436.551 6.499 0 50 IKAA Cc1ccc(C2(c3ccc(C)cc3)c3ccccc3-c3ccc(Br)cc32)cc1 45329098 PUGVEXPXLSEEOS-UHFFFAOYSA-N 425.369 7.429 0 50 IKAA in-vitro Cc1ccc(C23C[C@H]4C[C@@H](CC(CNC(=O)c5cc(Cl)cc(Cl)c5)(C4)C2)C3)cc1 100328501 PMPBQIRTDPERNY-RIZNVZOMSA-N 428.403 6.570 0 50 IKAA COC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC[C@]13C=C(C(C)C)[C@@H](C[C@H]21)[C@H]1C(=O)CCC(=O)[C@H]13 169684265 DCGMIQMNIOQACA-YTVRWRIFSA-N 426.597 5.149 0 50 IKAA biogenic Cc1noc(C)c1CSc1ncccc1C(=O)Nc1nc2c(s1)CCCCCC2 170591855 HYIVBQDLOKIOKY-UHFFFAOYSA-N 428.583 5.347 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H]3C(=O)C[C@]4(C)[C@@H](CC[C@@H]4[C@H](C)CCC=C(C)C)C3=CC[C@@H]2C1 257347288 CMEBYDLSQUFGEM-HGWIXHRWSA-N 440.668 7.059 0 50 IKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CCC(C)C)[C@@H](c3ccccc3F)C2=C1O 409415549 OOIHNRCSLPWEMT-HSZRJFAPSA-N 431.511 5.676 0 50 IKAA CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)Nc1cc(-c2ccc(Br)cc2)no1 1775976341 QOWKWMISKNSQNF-ABAIWWIYSA-N 430.129 5.634 0 50 IKAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CCC[C@H](CCF)C3)c12 1875318220 PPEHDGDSUTYBAA-CQSZACIVSA-N 435.421 5.429 0 50 IKAA COC(=O)c1sccc1NC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12 657225 LJDFXERVEYITCU-UHFFFAOYSA-N 428.922 5.717 0 50 IKAA O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)C1CCN(C(=O)c2ccccc2Cl)CC1 660117 FPTKJGFOBXUNNM-UHFFFAOYSA-N 445.268 5.503 0 50 IKAA CCn1c(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nnc1-c1cccs1 1077423 VNGFICMAVCWLGG-UHFFFAOYSA-N 446.907 5.430 0 50 IKAA COc1cc2cc(C(=O)N[C@@H](C)c3ccccc3)cc(-c3ccc(C)cc3)c2cc1OC 2252134 NCQYZTZMUAYSNA-IBGZPJMESA-N 425.528 6.323 0 50 IKAA Cc1sc(NC(=O)c2ccc3c(c2)OCO3)c(C(N)=O)c1-c1ccc(C(C)(C)C)cc1 2764276 FCGJNTMCQYDBGT-UHFFFAOYSA-N 436.533 5.101 0 50 IKAA COc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4o3)ccc2Cl)cc1 2982352 CNJJZASUVXIULC-UHFFFAOYSA-N 437.908 5.284 0 50 IKAA OC1(c2ccc(C3(O)c4ccccc4-c4ccccc43)cc2)c2ccccc2-c2ccccc21 4565997 UCHAOVAXQZEEHM-UHFFFAOYSA-N 438.526 6.216 0 50 IKAA Nc1c(C(=O)Nc2ccccc2F)sc2nc(-c3cccs3)cc(C(F)(F)F)c12 9461136 QGBPYYJRTNJLTA-UHFFFAOYSA-N 437.443 6.017 0 50 IKAA COc1cc(-c2ccc(C(F)(F)F)cn2)cc2c1OCCN(C(=O)C1CCCCC1)C2 11791288 PJNUHZAOFNVQFY-UHFFFAOYSA-N 434.458 5.077 0 50 IKAA Cc1nc([C@H](C)N(C)Cc2c(C(=O)N3CCCCCCC3)nc3sccn23)c(C)s1 12303657 ODHOESPXVSKMAZ-HNNXBMFYSA-N 445.658 5.068 0 50 IKAA Cc1onc(-c2ccccc2)c1C(=O)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccccn1 12304789 CBYZDLZAXAWWTB-SANMLTNESA-N 434.499 5.314 0 50 IKAA CCCc1ccc(C(=O)Nc2sc3c(c2C(=O)Nc2ccccc2OC)CCC3)cc1 17099061 HQWWGPBNVYAHCJ-UHFFFAOYSA-N 434.561 5.703 0 50 IKAA C[C@H]1CCCN(C(=O)Nc2ccc(Cc3ccc(NC(=O)N4CCC[C@H](C)C4)cc3)cc2)C1 19925879 MIACRZOCWZWERW-SFTDATJTSA-N 448.611 5.805 0 50 IKAA Cc1n[nH]c(C)c1CCN(C)Cc1cn(Cc2ccccc2)nc1-c1cc2ccccc2o1 20914412 ZCJPURAVWQQDGO-UHFFFAOYSA-N 439.563 5.359 0 50 IKAA Clc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2ccccc2Cl)cc1 25575468 LJSOACZAHXWTPC-PKTZIBPZSA-N 447.325 5.798 0 50 IKAA COc1cc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc(F)cc4)=NN32)cc(OC)c1OC 25583285 HWZPWUIKELGLAI-CJFMBICVSA-N 434.467 5.094 0 50 IKAA COCO[C@@H]1C=C([C@]2(O)C[C@H]3CC[C@@]2(/C=C/Oc2ccc(OC)cc2)C3(C)C)CCC1 104306029 SUCXDHDAXGASGW-FJEOESTDSA-N 428.569 5.245 0 50 IKAA C[C@H]1[C@H](C)CCC[C@H]1Nc1nc(CN2CCOCC2)nc2scc(-c3ccccc3)c12 239321942 IYHXKSRTJBSOST-LVCYWYKZSA-N 436.625 5.427 0 50 IKAA CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@@]4(C)[C@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@@H]4[C@H]3CC[C@H]2C1 257350713 ZLILDNLHVMTMDV-ZWWJBFENSA-N 442.728 8.206 0 50 IKAA Cc1c(OCc2cccc(Cl)c2)c(-c2ccno2)cc2c(-c3ccccc3)cc(=O)oc12 885939134 TTXONHVJPCRFAC-UHFFFAOYSA-N 443.886 6.656 0 50 IKAA Cc1ccc(Oc2ccc(CNC(=O)c3cc(-c4ccc(C)c(C)c4)on3)cc2)cc1C 2050024919 ICLIOLQXHAULNA-UHFFFAOYSA-N 426.516 6.298 0 50 IKAA CCC[C@@H](NCCc1nc(-c2ccccc2)n(C)n1)c1ccc(Oc2ccccc2)cc1 2325822174 HACRTEXDXHUQAA-RUZDIDTESA-N 426.564 5.948 0 50 IKAA O=C(Cc1cc(Cl)cc2ccccc12)OCc1csc(-c2ccc3c(c2)OCO3)n1 2325852719 PTSVGQASMCLVKT-UHFFFAOYSA-N 437.904 5.631 0 50 IKAA COc1cc(/C=C/C(=O)Nc2ccc(C(=O)OC(C)C)cc2)ccc1OCc1ccccc1 951284 QYOZNJQQRDTAFI-MHWRWJLKSA-N 445.515 5.491 0 50 IKAA O=C(COc1ccc(C(=O)Nc2ccccc2Cl)cc1)Nc1cccc(C(F)(F)F)c1 955521 HEKXEJHKQGKDDQ-UHFFFAOYSA-N 448.828 5.629 0 50 IKAA COc1ccc(NC(=O)/C(=C/c2ccc(Cl)cc2Cl)NC(=O)c2ccco2)cc1 1114417 FPGNSMVXGGGUQU-WQRHYEAKSA-N 431.275 5.005 0 50 IKAA Cc1cc(Cl)ccc1OCC(=O)Nc1cccc(NC(=O)c2ccccc2Cl)c1 1144289 DSICBSATJTVUGG-UHFFFAOYSA-N 429.303 5.572 0 50 IKAA CC(C)C[C@H](C(=O)Nc1ccc(Cl)cc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 1178706 QQJUCUZXIGYFMV-QGZVFWFLSA-N 439.726 5.296 0 50 IKAA CCCC(=O)Oc1ccc(N(C(=O)CCC)S(=O)(=O)c2ccccc2)c2ccccc12 1234479 AZCPYMPHQQNSBI-UHFFFAOYSA-N 439.533 5.067 0 50 IKAA C[C@@H]1CCc2c(sc(NC(=O)c3ccccc3Cl)c2C(=O)N2CCCCCC2)C1 2190048 WMTMXMWCMHYIHP-OAHLLOKOSA-N 431.001 5.795 0 50 IKAA CC(C)CCSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)C[C@@H](C(C)C)OC3 2191535 BBKUBGNHNAQHNO-IBGZPJMESA-N 442.650 5.742 0 50 IKAA O=C(C[C@@H](c1cccc(Cl)c1)[C@H]1CCCCCCC1=O)c1ccccc1Br 2548974 PUUUZEBCVYVNKE-QUCCMNQESA-N 447.800 6.999 0 50 IKAA COc1c(Cl)cc(C(=O)Nc2ccccc2-c2nc3ccccc3s2)cc1Cl 2590225 IAWMOLZPZPTPBQ-UHFFFAOYSA-N 429.328 6.531 0 50 IKAA CCOc1cc(/C=C2/N=C(c3ccc4ccccc4c3)OC2=O)ccc1OC(=O)C(C)C 2753027 RPRPDYUQQOJQTJ-FYJGNVAPSA-N 429.472 5.144 0 50 IKAA CCCCc1ccc(-c2nc(NC(=O)[C@@H]3CC(C)=C(C)C[C@H]3C(=O)O)sc2C)cc1 2760328 HHJAHVXXZBDGIR-WOJBJXKFSA-N 426.582 5.847 0 50 IKAA CCCOC(=O)c1c(NC(=O)c2c(F)c(F)c(F)c(F)c2F)sc2c1CCCCC2 2766938 MFIYHVHHLDQVTN-UHFFFAOYSA-N 447.425 5.532 0 50 IKAA CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1-c1ccc(Cl)cc1Cl 2840561 XEFXFVFQTRIXIP-UHFFFAOYSA-N 449.407 6.126 0 50 IKAA Cc1cc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)ccc1NC(=O)c1ccco1 2850294 HIMCBVKUJDJAIS-ZDUSSCGKSA-N 433.291 5.553 0 50 IKAA CC[C@H](C)c1ccc(OCC(=O)Nc2ccc(I)cc2Cl)cc1 2852547 JFUIYEXRMQJZOE-LBPRGKRZSA-N 443.712 5.476 0 50 IKAA O=C(CCCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NCc1cccs1 2884848 PAFWWDCVAZBLNI-UHFFFAOYSA-N 427.473 5.006 0 50 IKAA CN(C[C@H]1CCCN(CCc2cccc(C(F)(F)F)c2)C1)C(=O)c1ccc2[nH]ccc2c1 11873050 WNVBORGVDXULFN-LJQANCHMSA-N 443.513 5.213 0 50 IKAA Clc1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccccc4)=NN32)cc1 13552224 IOTFSPZKZUXBDY-UNMCSNQZSA-N 429.734 6.889 0 50 IKAA Cc1c(C(=O)N(C)[C@@H](C)c2ccon2)sc2ncnc(NCCC3=CCCCC3)c12 14981852 XIURVDNLAKNNBW-HNNXBMFYSA-N 425.558 5.123 0 50 IKAA COc1cc(CNc2nc(C)c(-c3ccn(Cc4ccsc4)n3)s2)cc(OC)c1 14990671 LBBSBANACKJSJS-UHFFFAOYSA-N 426.567 5.054 0 50 IKAA COC1=C[C@@H](C(=O)c2ccccc2Cl)[C@H](CC(=O)c2ccc(OC)cc2)C=C1OC 16671671 DMCOXOSWPXOEFP-VQIMIIECSA-N 426.896 5.111 0 50 IKAA CCc1ccc(CN2CCC[C@H](c3nc(-c4ccncc4)ncc3-c3ccccc3C)C2)o1 20452181 RGONRIVQJILZRH-QFIPXVFZSA-N 438.575 6.049 0 50 IKAA CCOc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc5c(c4)OCO5)=NN32)cc1OC 25583046 XTMUTWCHFWTFPY-RXFWQSSRSA-N 444.487 5.065 0 50 IKAA COc1cccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc(C)cc2)c1 33735205 GHKXUFSXILJKKG-UPVQGACJSA-N 449.348 6.008 0 50 IKAA COc1ccc(C2=NN3[C@H](c4cccc(F)c4)Oc4ccc(Cl)cc4[C@H]3C2)cc1OC 245247588 WWRJNWKACOOMPF-YKSBVNFPSA-N 438.886 5.739 0 50 IKAA Cc1cc(-c2ncc(-c3cccnc3)cc2/C=C/c2ccccc2)cnc1-c1cccnc1 253387943 WGGSYXQFYRWBEC-VAWYXSNFSA-N 426.523 6.746 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H]3C(=O)C[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)CCC=C(C)C)C3=CC[C@@H]2C1 257347287 CMEBYDLSQUFGEM-FFJZGWAWSA-N 440.668 7.059 0 50 IKAA COc1ccc(Oc2ccc(CNC(=O)c3cc(-c4ccc(OC)cc4)on3)cc2)cc1 1775976129 JRUNULWDANMUHB-UHFFFAOYSA-N 430.460 5.081 0 50 IKAA Cc1cc(C)n(-c2ccc(-c3nc(Cc4cccnc4)nn3-c3cc(F)ccc3C)cc2)n1 1875347651 BBGFOYSRXUITLF-UHFFFAOYSA-N 438.510 5.170 0 50 IKAA COc1cc(/C=C/C(=O)Nc2ccccc2Cl)ccc1OCc1ccc(Cl)cc1 1768490 CKKFMODRGHCWCF-UKTHLTGXSA-N 428.315 6.233 0 50 IKAA CCCCc1ccc(NC(=O)COc2ccc(C(=O)Nc3ccccc3OC)cc2)cc1 1911477 NTOALZOKZSGWMZ-UHFFFAOYSA-N 432.520 5.308 0 50 IKAA O=C(Nc1ccccc1Br)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 2081493 MXFHSRZAWGPCDU-UHFFFAOYSA-N 437.724 6.570 0 50 IKAA Cc1oc2cc(OC(=O)/C=C/c3ccccc3)ccc2c(=O)c1-c1ccc2c(c1)OCCO2 2132395 PPZKTOKWFSEHQF-KPKJPENVSA-N 440.451 5.158 0 50 IKAA biogenic CC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1sc2c(c1C(N)=O)CC[C@H](C(C)(C)C)C2 2777213 FKSVSRIJDMOTSA-LPHOPBHVSA-N 442.625 5.411 0 50 IKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccccc2)cc1 6925018 ZFVAGRNVSJGZSJ-FYYLOGMGSA-N 435.321 5.700 0 50 IKAA CC(=O)c1ccccc1-c1ccc2c(c1)C[C@@H](CNC(=O)Cc1c(C)[nH]c3ccccc13)O2 11881416 AUBICPMFTARKFW-NRFANRHFSA-N 438.527 5.008 0 50 IKAA CCC[C@@H](NC(=O)Nc1cc(C(F)(F)F)ccc1Cl)C12CC3CC(CC(C3)C1)C2 13320469 RBOAXCPFYYTZFQ-IPAUSASBSA-N 428.926 6.865 0 50 IKAA Cc1ccccc1-c1cccc(CN(C)Cc2nnc(SCc3ccncc3)n2C)c1 15005122 SIOKBKIVMVHEGV-UHFFFAOYSA-N 429.593 5.110 0 50 IKAA c1ccc(-n2cc(CN(Cc3cccnc3)C[C@@H]3CCCN(C4CCCCC4)C3)cn2)cc1 15070093 OMTSSEJSSUJRNM-VWLOTQADSA-N 443.639 5.314 0 50 IKAA Cc1ccc(-c2cc(C(=O)Nc3ccc(C(C)C)cc3)c3cc(Cl)ccc3n2)c(C)c1 17096256 XDWAPXLQIGOAJP-UHFFFAOYSA-N 428.963 7.548 0 50 IKAA O=C(c1cc(-c2ccccc2)nc2ccc(Cl)cc12)N1CCN(c2ccc(F)cc2)CC1 19644067 KOKFFPORBYCBJG-UHFFFAOYSA-N 445.925 5.657 0 50 IKAA CCCCC[C@H]1CC[C@H](c2ccc(-c3ccc([C@H]4CC[C@H](CCC)CC4)cc3)c(F)c2)CC1 245189320 SYCNHFWYTQQMNG-AFMUELSESA-N 448.710 10.421 0 50 IKAA in-vitro COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C 257354933 FVYCOKNQUSFTBH-AXJZYOSTSA-N 448.644 5.137 0 50 IKAA O=C(Cc1cc(Br)ccc1Br)c1ccc(Br)cc1O 504689242 PRKVOZSIFWDNAM-UHFFFAOYSA-N 448.936 5.105 0 50 IKAA O=C(N[C@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl)c1cncc2ccccc12 2325825167 HAYDIUSNFHBPLV-XMMPIXPASA-N 449.337 5.996 0 50 IKAA CC[C@H](C)Oc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)cc1 1167956 ATEJGGNNIRTXLI-RSZPVBOMSA-N 438.549 5.156 0 50 IKAA Cc1ccccc1OCC(=O)Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1 1216556 CVMSZRYWTGKEDB-UHFFFAOYSA-N 429.303 5.572 0 50 IKAA CC(C)(C)c1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccccc4F)ccc3o2)cc1 2979582 LBKXWXAYQJRYCF-UHFFFAOYSA-N 447.535 6.058 0 50 IKAA O=C(OCc1cccc(Cl)c1)c1ccc(-c2nnn(Cc3cccc(Cl)c3)n2)cc1 12428714 FXXZHAJMBFISIL-UHFFFAOYSA-N 439.302 5.052 0 50 IKAA CCNC(=O)c1c2n(c(C)cc1=O)-c1ccc(Cl)cc1S[C@H](c1cccs1)C2 14993232 NJIOSESHOQDACV-IBGZPJMESA-N 430.982 5.000 0 50 IKAA Clc1ccccc1[C@@H]1Oc2ccccc2C2=C1[C@H](c1ccccc1Cl)N1NC=NC1=N2 19799279 ZQUHRYQPJMGUNJ-GOTSBHOMSA-N 447.325 5.798 0 50 IKAA CC(=O)O[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@H]2C1)[C@@H]1CC[C@@H]([C@H](C)CCCC(C)C)[C@]1(C)CC3 25552144 MNPFRDKDRKYDAA-NPLVJSTESA-N 442.684 7.283 0 50 IKAA CCc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(C)cc2)cc1 25582105 SHHLEVRNEZZXGT-UKILVPOCSA-N 447.376 6.562 0 50 IKAA C[C@@H](Sc1nnc(-c2cccs2)n1C[C@@H]1CCCO1)c1noc(-c2ccccc2)n1 170610406 MFTZBRJVGUOBHA-ZBFHGGJFSA-N 439.566 5.089 0 50 IKAA Clc1ccc(Oc2cccc(CN3CCN4CCC[C@H]4[C@@H]3C3CCCCC3)c2)cc1 252469973 CAUUZMHTQOKFAB-UIOOFZCWSA-N 425.016 6.361 0 50 IKAA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@]3(C)[C@H](O)C[C@@]21C 257348936 KBGIMRBNWHIPFZ-ZBINMTPPSA-N 428.701 6.772 0 50 IKAA Cc1ccc(-c2nc3nc(-c4ccccc4)nc(NC[C@@H]4C[C@H]4c4cccs4)c3o2)cc1 1857798795 BAGKKGVUHHVEKI-VQTJNVASSA-N 438.556 6.537 0 50 IKAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CCC[C@@H](C(C)C)C3)c12 1875318805 VFGSSKNNIUAJPZ-MRXNPFEDSA-N 431.458 5.725 0 50 IKAA CCOc1ccc2c(c1)-c1c(sn(-c3ccc(OC)c(OC)c3)c1=S)C(C)(C)N2 647646 XMBCLHDQIYCPKD-UHFFFAOYSA-N 428.579 6.012 0 50 IKAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)COc1ccccc1OCC 942093 XAQXAMPMYXKCSH-UHFFFAOYSA-N 425.506 5.008 0 50 IKAA CCOC(=O)c1ccc(NC(=S)NC[C@@H](c2ccccc2)c2c[nH]c3ccccc23)cc1 1070110 XAHMTUJMBYRLDO-QFIPXVFZSA-N 443.572 5.463 0 50 IKAA O=C(Nc1nccs1)c1cn(-c2ccccc2)nc1-c1cccc(Br)c1 1108664 RCAALRCSQBTKFR-UHFFFAOYSA-N 425.311 5.011 0 50 IKAA CC[C@H](Sc1nnc2c3ccccc3n(CC)c2n1)C(=O)Nc1nc2ccccc2s1 1176892 BAKDSTOVJIDVJQ-INIZCTEOSA-N 448.577 5.119 0 50 IKAA COc1ccc(-c2nc(NC(=O)c3ccccc3OC)sc2-c2ccc(OC)cc2)cc1 1197407 OJAQIVHNMCXKJD-UHFFFAOYSA-N 446.528 5.755 0 50 IKAA O=C(Nc1ccccc1C(F)(F)F)c1ccc(COc2cc(Cl)ccc2Cl)o1 2767882 YUVNECWLSUDKDP-UHFFFAOYSA-N 430.209 6.437 0 50 IKAA Cc1cccc(-n2c(S)nnc2-c2cc(Br)c(Br)s2)c1 2791771 KRQOIPAPNNEOOK-UHFFFAOYSA-N 431.178 5.118 0 50 IKAA Cc1ccc(S(=O)(=O)Oc2cc3oc(=O)cc(-c4ccccc4)c3cc2Cl)cc1 2995568 VBOZVBOFPGLENK-UHFFFAOYSA-N 426.877 5.190 0 50 IKAA Cc1ccc(C(=O)COC(=O)CCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1C 9203208 WNTLFIZZNWMMIZ-UHFFFAOYSA-N 441.833 5.120 0 50 IKAA COc1ccc(-n2nc(C3CC3)c3c(C(F)(F)F)cc(-c4ccc(C)s4)nc32)cc1 20615455 FNVOXMHSVUHBGZ-UHFFFAOYSA-N 429.467 6.362 0 50 IKAA CC(=O)O[C@@H]1CC[C@]2(C)C3=C(C=C[C@H]2C1)[C@@H]1CC[C@@H]([C@H](C)CCCC(C)C)[C@]1(C)CC3 25550953 FPJXKDXIHYNGKR-MKYHDKTESA-N 426.685 7.880 0 50 IKAA CCCc1nc2c(C)cc(C(=O)O)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1 71973823 XVWHGXBWUBIPAA-UHFFFAOYSA-N 428.488 5.409 0 50 IKAA in-vitro Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4C)C(=O)[C@@H]3ON2c2ccccc2)cc1 226989794 CZUDJILWSYVQCR-YTFSRNRJSA-N 432.907 5.008 0 50 IKAA CC(C)n1cc(CC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@H]32)c2ccccc21 230275905 HRHOVZHGSNEKQV-ZVSVLELASA-N 431.624 5.186 0 50 IKAA O=C(N[C@@H]1C[C@@H](C(F)(F)F)C[C@@H](C(F)(F)F)C1)c1ccc(N2CCCCCC2)nc1 247725686 DKBJLIWYDAQICO-ZSHCYNCHSA-N 437.428 5.101 0 50 IKAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C 257348355 DVIUCIPCTDVQAP-LVVBWOELSA-N 432.645 6.166 0 50 IKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H](CC=C3[C@H]4CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@]4(C)CC[C@H]32)C1 257349586 PDHBBLKLYCTOIR-IRMZTRPXSA-N 442.728 8.206 0 50 IKAA Fc1ccc(Oc2ccc(Cl)c(Cl)c2)c([C@H]2CCCN2c2cncc(Cl)n2)c1 299803941 LSYXANSTDOHMRX-QGZVFWFLSA-N 438.717 6.710 0 50 IKAA O=C(O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1)C(c1ccccc1)c1ccccc1 328589522 CQVKRESASDDATA-AREMUKBSSA-N 439.486 5.881 0 50 IKAA Cn1nc(C(F)(F)F)c(Br)c1CN1CCc2cc(C(C)(C)C)ccc2C1 2325828908 VDWRQVUUNLETQI-UHFFFAOYSA-N 430.312 5.057 0 50 IKAA Cc1nc(SCC(=O)c2ccccc2)c2sc3nc4c(cc3c2n1)COC(C)(C)C4 1058898 FEYKJDGBJUPIGB-UHFFFAOYSA-N 435.574 5.374 0 50 IKAA COC(=O)c1sc2cc(NC(=S)N[C@@H]3CCCc4ccccc43)ccc2c1Cl 1119073 UPGCMEKTIFWGMU-MRXNPFEDSA-N 430.982 5.705 0 50 IKAA COc1c(Cl)cc(Cl)cc1C(=O)Nc1cc2nn(-c3ccccc3)nc2cc1Cl 1128194 ICNZOUUNTMFUJS-UHFFFAOYSA-N 447.709 5.642 0 50 IKAA C[C@@H]1CCc2c(sc(NC(=O)c3ccccc3F)c2C(=O)NCCc2ccccc2)C1 1212652 WKVBQBPKPAUQTD-MRXNPFEDSA-N 436.552 5.237 0 50 IKAA CCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)c1cc2ccccc2oc1=O 1783162 KSNPIAPDSLIDHO-UHFFFAOYSA-N 447.512 5.567 0 50 IKAA Cc1ccc(-c2ccc(OC(=O)N[C@@H](c3ccccc3)C(Cl)(Cl)Cl)c(C)c2)cc1 2905502 FNOAPBKNJHCFIV-NRFANRHFSA-N 448.777 7.170 0 50 IKAA CCCCOc1ccc(S(=O)(=O)Oc2c(Cl)cc(Cl)c3cccnc23)cc1 2982299 VSEZHKJLIFCQFX-UHFFFAOYSA-N 426.321 5.488 0 50 IKAA COc1ccc(-n2c(/C=C/c3ccc(Br)cc3)nc3ccccc3c2=O)cc1 8431501 HJXGEAKZFLVVKF-OVCLIPMQSA-N 433.305 5.327 0 50 IKAA O=c1oc2ccccc2c2c1C(c1ccc(Cl)cc1)c1c(c3ccccc3oc1=O)O2 8921686 VWDMIBSYHWAXDL-UHFFFAOYSA-N 428.827 5.839 0 50 IKAA COc1ccc([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)cc1 9601829 NYGVSOSGONLPSC-QFIPXVFZSA-N 428.517 5.343 0 50 IKAA O=C(CCc1cccs1)N1CCc2c([nH]c3ccccc23)[C@H]1c1c(F)cccc1Cl 12459580 YVOLAKLYCMJFPJ-XMMPIXPASA-N 438.955 6.129 0 50 IKAA Cc1sc2nc(SCC(=O)Nc3ccc4c(c3)oc3ccccc34)n(C)c(=O)c2c1C 15226425 GXFIUFNEILNEKM-UHFFFAOYSA-N 449.557 5.242 0 50 IKAA C[C@H]1CN(C(=O)/C=C/c2cccc(Cl)c2)[C@@H](C)CN1C(=O)/C=C/c1cccc(Cl)c1 16226094 LJADBZZIRPZWRT-YESGWAHASA-N 443.374 5.168 0 50 IKAA CC(C)n1c(SCc2c(F)cccc2Cl)nnc1-c1csc2c1CC[C@@H](C)C2 17099908 VOVZIEBTJCOLNE-CYBMUJFWSA-N 436.021 6.797 0 50 IKAA O=C(Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1)c1cc2ccccc2o1 55545144 NTUHTDJBXGWTSP-UHFFFAOYSA-N 429.495 5.146 0 50 IKAA Cc1ccc(C(=O)O)cc1Oc1cc(Cl)nc2c1ccn2COCC[Si](C)(C)C 214478121 UMENGWWPFWMZMS-UHFFFAOYSA-N 432.980 5.801 0 50 IKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H]([C@@H](C)/C=C/CC(C)C)[C@]4(C)CC[C@H]32)C1 257348212 CJUZRVVXJPNXNH-FBYRQRAFSA-N 426.685 7.736 0 50 IKAA CC1(C)[C@@H]2C[C@@H]1CC1=C2[C@]2(C)[C@@H]([Si](C)(C)C)[C@]1(C)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12 257355676 BYKMOYRAJUZBKE-MGPVYHSKSA-N 433.668 5.903 0 50 IKAA COc1ccc(-c2cc(C(=O)N(Cc3ccc(C(C)(C)C)cc3)c3ccccn3)no2)cc1 1857799205 QYJMYWXHTIKPND-UHFFFAOYSA-N 441.531 5.890 0 50 IKAA Cc1cnc(O)c(CNC(=O)CCc2c(-c3ccc(F)cc3)[nH]c3c(Cl)cccc23)c1 2325838912 CIZSWQSWXRAAEN-UHFFFAOYSA-N 437.902 5.285 0 50 IKAA Cc1cc(Br)cc(C)c1S(=O)(=O)Nc1cccc(Oc2ccccc2)n1 2325841909 JKVWUENWVSWZQS-UHFFFAOYSA-N 433.327 5.054 0 50 IKAA O=C1C[C@]2(CC2(c2ccccc2)c2ccccc2)C(=O)N1c1cccc(Br)c1 1135329 LMLXRCMQURUFHA-QHCPKHFHSA-N 432.317 5.089 0 50 IKAA COC(=O)c1cc(NC(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)cc(C(=O)OC)c1 1155312 FUIHEWYIIDLTOF-UHFFFAOYSA-N 448.258 5.079 0 50 IKAA COC(=O)c1ccc(C)c(NC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)c1 2103615 UUPOKCWMFHFGLN-UHFFFAOYSA-N 430.891 5.903 0 50 IKAA CCc1ccc(OCC(=O)N2c3ccccc3-c3c(ssc3=S)C2(C)C)cc1 2206337 UVZSVLXWYBQZQC-UHFFFAOYSA-N 427.616 6.429 0 50 IKAA CCCOC(=O)c1c(NC(=O)[C@@]2(C)CC2(Cl)Cl)sc(C)c1-c1ccc(F)cc1 2767448 ZUKSLEMREJJGPE-LJQANCHMSA-N 444.355 5.952 0 50 IKAA Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccc(F)cc1)N(Cc1ccccc1Cl)C3=O 2862328 IOBFOKLJVSEVBA-JOCHJYFZSA-N 433.866 5.639 0 50 IKAA Cc1c(C(=O)NC(=S)Nc2ccc(Oc3ccc(Cl)cc3)cc2)oc2ccccc12 2994874 HPOGBZXSPGUCKX-UHFFFAOYSA-N 436.920 6.314 0 50 IKAA COC(=O)c1ccc(C)c(NC(=O)c2cc(-c3ccncc3)nc3ccc(Cl)cc23)c1 6432678 NDALRSVIWILMOV-UHFFFAOYSA-N 431.879 5.298 0 50 IKAA Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)C12CC3CC(CC(C3)C1)C2 8454509 VVQYBLNKOCTFEQ-UHFFFAOYSA-N 432.395 6.010 0 50 IKAA Nc1c(C(=O)NCCc2ccccc2)sc2nc(-c3cccs3)cc(C(F)(F)F)c12 8846727 RUHZWVLXFYMGAI-UHFFFAOYSA-N 447.507 5.598 0 50 IKAA O=C(c1ccc(OC2CCN(Cc3ccccc3-c3ccco3)CC2)cc1)N1CCCC1 14969984 SZQRBYGCOUBNNT-UHFFFAOYSA-N 430.548 5.226 0 50 IKAA OC(c1ccccc1)(c1ccccc1)C1CCN(C(=S)Nc2ccc(F)cc2F)CC1 16315398 KERKWBOXXBIGHJ-UHFFFAOYSA-N 438.543 5.310 0 50 IKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3C2CCCCC2)cc1OC 35175209 QKDUEKXZCOGSAB-HYBUGGRVSA-N 426.944 5.807 0 50 IKAA Cc1nn(-c2ccc(Nc3ccc(NC(=O)Nc4cccc(F)c4C)cc3)nn2)c(C)c1C 72116046 LCYBNXXDYOQRHU-UHFFFAOYSA-N 445.502 5.423 0 50 IKAA COc1cc(Cl)c(C)cc1NC(=O)c1cc2n(n1)C[C@@H](c1ccc(Cl)cc1)OC2 169759794 RPITYKLUPROUNL-FQEVSTJZSA-N 432.307 5.031 0 50 IKAA Cc1cc(-c2cc(C(=O)N(C)Cc3ccccc3N(C)C)c3cnn(C(C)C)c3n2)c(C)o1 253426635 KTWQWGOVTKGSIB-UHFFFAOYSA-N 445.567 5.227 0 50 IKAA Fc1cc(/C=C/c2nnc(-c3cccc(Br)c3)o2)ccc1Oc1cccnc1 1875342112 YFAVMXTVGQYSAL-VQHVLOKHSA-N 438.256 5.996 0 50 IKAA O=C(N[C@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl)c1ccncc1Cl 2325737873 RKXGAJWVJVTZNV-HXUWFJFHSA-N 433.722 5.496 0 50 IKAA COc1ccc(-c2nnc(SCC(=O)c3cccs3)n2-c2ccc(Cl)cc2)cc1 644016 ITOIVFWPTADIEX-UHFFFAOYSA-N 441.965 5.633 0 50 IKAA Cc1cc(O)c(C2=Nc3ccccc3S[C@H](c3cc(Cl)cc(Cl)c3O)C2)c(=O)o1 754239 VJYWMULHTXQWHL-SFHVURJKSA-N 448.327 6.024 0 50 IKAA O=c1c2c3c(sc2nc(SCc2c(F)cccc2F)n1Cc1ccco1)CCCC3 1049789 LWBPIZASQIEALQ-UHFFFAOYSA-N 444.528 5.549 0 50 IKAA CCOC(=O)c1c(NC(=O)c2cc3ccccc3oc2=O)sc(C)c1-c1ccccc1 1953155 DMJWKNBMUNKOHE-UHFFFAOYSA-N 433.485 5.259 0 50 IKAA COc1ccc(-c2cc(C(=O)Oc3ccc(Br)cc3)c3cc(C)ccc3n2)cc1 2079386 DMTXNAHAJIVCSM-UHFFFAOYSA-N 448.316 6.201 0 50 IKAA COc1ccccc1-c1coc2cc(OCc3c(F)c(F)c(F)c(F)c3F)ccc2c1=O 2441804 YBBYJSJJNWEVQW-UHFFFAOYSA-N 448.343 5.743 0 50 IKAA biogenic Cc1cc(C)c2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CSc1ncn[nH]1 2997092 MZJRQZDPPGCFHY-UHFFFAOYSA-N 434.637 5.315 0 50 IKAA CCc1noc(C)c1C(=O)N(CC1CCN(CCc2ccccc2C)CC1)C1CCCC1 11840813 WADCWZFSFHKRTN-UHFFFAOYSA-N 437.628 5.193 0 50 IKAA O=C1CC[C@@H](CCNCc2cccc(C(F)(F)F)c2)N1Cc1cc(-c2ccccc2)on1 12053761 GPIVMQQHEABDTR-NRFANRHFSA-N 443.469 5.031 0 50 IKAA O=C(c1ccc2oc(Cc3ccccc3)nc2c1)N1CCC[C@H](OCc2ccccc2)C1 12072712 UVWNZLDFWUQDPF-QHCPKHFHSA-N 426.516 5.240 0 50 IKAA CC(=O)c1c(C)cc(C)c(CSc2nnc(NC(=O)/C=C/c3ccccc3)s2)c1C 16994966 UGRWNGSQNDUKFD-ZHACJKMWSA-N 437.590 5.610 0 50 IKAA COc1ccc(-c2nn(-c3ccccc3F)cc2CN[C@H](C)CCCC(C)(C)O)cc1 19113804 OOYCQYFHZVIFJK-GOSISDBHSA-N 425.548 5.106 0 50 IKAA COc1ccccc1-c1cc(C(F)F)c2c(=O)[nH]c(=S)n(-c3ccccc3OC)c2n1 20605206 KYUBOQYXVJUWIA-UHFFFAOYSA-N 441.459 5.065 0 50 IKAA CC(=O)c1ccc(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccc(F)cc4)nc23)cc1 22108360 ZEYARICWEANCRS-UHFFFAOYSA-N 442.372 5.009 0 50 IKAA Fc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 25577211 OOKRFUKWXZYURM-AOYPEHQESA-N 428.894 6.875 0 50 IKAA Cc1nc(Nc2ccc(NC(=O)c3c(F)cccc3Cl)cc2)cc(N2CCCC2)n1 72442321 IZKHBMDHGLSHER-UHFFFAOYSA-N 425.895 5.174 0 50 IKAA CC(C)Oc1ccc([C@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccccc5)coc4c32)cc1 253398249 CALUUEPKSDNVIQ-OAQYLSRUSA-N 426.468 5.688 0 50 IKAA biogenic CC(C)=CCC[C@]1(C)CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](C)C(=O)CC[C@@H]4[C@]3(C)CC[C@]2(C)C1 253609047 HXPXUNQUXCHJLL-YRHJGEIYSA-N 426.729 8.767 0 50 IKAA biogenic CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C(C)(C)C(=O)C(C)(C)C[C@]4(C)[C@@H]3CC[C@@]12C 257348416 FJMOGZOGGOQQDM-VPMTUMRUSA-N 440.756 8.869 0 50 IKAA Cc1cc(Oc2ccc(CNC(=O)c3cc(-c4ccc(F)cc4)on3)cc2)ccc1Cl 1857800582 HBYHDPVWGUHDJA-UHFFFAOYSA-N 436.870 6.165 0 50 IKAA CC(C)(C)[C@H]1C[C@@H](C(F)(F)F)n2nc(C(=O)Nc3ccc(Cl)cc3Cl)cc2N1 1009261 XWUIZJGZCOWEFQ-KGLIPLIRSA-N 435.277 5.776 0 50 IKAA COc1ccc(C(=O)Nc2ccc(NC(=O)c3cc4ccccc4o3)c(C)c2)cc1Cl 1148609 RHHRYDKAKMQTTN-UHFFFAOYSA-N 434.879 5.908 0 50 IKAA COc1ccc2oc(=O)c(-c3csc(Nc4ccccc4Br)n3)cc2c1 1184448 OQUZVJWCBMZDJD-UHFFFAOYSA-N 429.295 5.431 0 50 IKAA CC(C)(C)CC(C)(C)NC(=O)CSc1nnc(-c2cccc(F)c2)n1-c1ccccc1 2320857 RKJIETPICAGKFI-UHFFFAOYSA-N 440.588 5.497 0 50 IKAA COc1ccc([C@@H](NC(=O)Cc2ccccc2)c2c(OC(C)=O)ccc3ccccc23)cc1 2870334 QFMLLIBCOWLPEZ-MUUNZHRXSA-N 439.511 5.222 0 50 IKAA Cc1cc(C)c2oc(-c3ccc(NC(=S)NC(=O)c4ccc(Cl)cc4)cc3)nc2c1 2957324 NUKACEROPJRVSM-UHFFFAOYSA-N 435.936 5.892 0 50 IKAA CC(C)c1cc(C(C)C)c(S(=O)(=O)Nc2ccc(Br)cc2)c(C(C)C)c1 3082428 JOUKEVKCDXKCDX-UHFFFAOYSA-N 438.431 6.620 0 50 IKAA CN(C(=O)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12)C12CC3CC(CC(C3)C1)C2 6878612 SQOQVOKTYJZEGF-UHFFFAOYSA-N 436.506 5.375 0 50 IKAA Cc1ccccc1-n1c(/C=C/c2ccccc2O)nc2ccc(Br)cc2c1=O 9136314 VWTKWIPZKCSGRJ-JLHYYAGUSA-N 433.305 5.333 0 50 IKAA Fc1ccc2c(c1)nc(-c1ccc3c(c1)OCO3)n2C1CCN(Cc2ccsc2)CC1 12241619 VDLIDZJWWONKSK-UHFFFAOYSA-N 435.524 5.470 0 50 IKAA CCC(CC)C(=O)N(Cc1ccncc1)Cc1cccc(OCCc2ccc(F)cc2)c1 12451880 XGQFVPPKYSSKJJ-UHFFFAOYSA-N 434.555 5.807 0 50 IKAA Cc1oc(-c2cccc(C(F)(F)F)c2)nc1CN(C)Cc1ccc(-n2cccn2)cc1 15074475 HJUZEHGIRRBMNS-UHFFFAOYSA-N 426.442 5.487 0 50 IKAA COc1ccc(-n2c(-c3ccc(O)cc3)nnc2C(c2ccccc2)c2ccccc2)cc1 16361110 UOJKZTXCYZKGLE-UHFFFAOYSA-N 433.511 5.829 0 50 IKAA CC(=O)Nc1cccc([C@H](C)NC(=O)[C@@H]2CCCC[C@H]2c2nc3cc(Cl)ccc3[nH]2)c1 252511222 FFCKGSXQSWBTLQ-VHKYSDTDSA-N 438.959 5.326 0 50 IKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@H]32)C1 253609242 JOBAYBRAHVTSSW-GSCUFDLRSA-N 442.728 8.206 0 50 IKAA Cc1ccc(-c2nc3nc(-c4ccccc4)nc(NC[C@H]4C[C@H]4c4cccs4)c3o2)cc1 1857798796 BAGKKGVUHHVEKI-WOJBJXKFSA-N 438.556 6.537 0 50 IKAA Cc1cccc(C)c1NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1 731757 UFMMLFPDSLGNLX-UHFFFAOYSA-N 449.967 5.330 0 50 IKAA COc1ccc(-n2c(SCC(=O)C(C)(C)C)nc3sc4c(c3c2=O)CCCC4)cc1 1088233 XQVPXHZHOUBDJO-UHFFFAOYSA-N 442.606 5.042 0 50 IKAA COc1ccc(-c2cc(=O)oc3c(C)c(OCC(=O)Nc4ccc(C)cc4)ccc23)cc1 1121161 DHKLRLDTDIHQRM-UHFFFAOYSA-N 429.472 5.103 0 50 IKAA Cc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)c1cc2ccccc2o1 1175832 BZMVGAFWPUQNHC-UHFFFAOYSA-N 427.485 5.676 0 50 IKAA CCOC(=O)c1c(NC(=O)c2sc3ccccc3c2Cl)sc2c1CCCCC2 2767613 KVQYUUCUTOWZTF-UHFFFAOYSA-N 433.982 6.314 0 50 IKAA O[C@H](Cc1nc2ccccc2n1Cc1ccc(Br)cc1)c1ccccc1Cl 2912059 WBLUYUHRZSKSTI-OAQYLSRUSA-N 441.756 5.777 0 50 IKAA COc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(C)cc4)=NN32)cc1OC 9042011 RPSKPZUATCCQOV-PXDATVDWSA-N 434.923 5.908 0 50 IKAA Cc1ccsc1C(=O)N(Cc1cccc(OC[C@@H]2CC=CCC2)c1)Cc1ccccn1 14881609 ZXSODTFAAPIMNO-OAQYLSRUSA-N 432.589 6.029 0 50 IKAA COc1cc(C(=O)Nc2ccc(CC34CC5CC(CC(C5)C3)C4)cc2)cc(OC)c1OC 15905992 WVFQDZIXJGLHFR-UHFFFAOYSA-N 435.564 5.724 0 50 IKAA CCOC(=O)c1c(NC(=O)c2cc(-c3ccncc3)nc3ccccc23)sc(C)c1C 17097539 ZTKRRWJLWKOTOP-UHFFFAOYSA-N 431.517 5.404 0 50 IKAA COc1ccc(CN2CCN(CC(=O)c3ccc(-c4ccccc4)cc3)CC2)cc1Cl 19892710 HLVZABPHOUIZPU-UHFFFAOYSA-N 434.967 5.016 0 50 IKAA COc1ccc([C@H]2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1ccccn1 22184726 RMXIGZZMFSVCRK-VWLOTQADSA-N 441.487 5.029 0 50 IKAA CCOC(=O)CCCCc1ccc(Cc2ccc(C(=O)CCCCC(=O)OC)cc2)cc1 25691691 YXLYKZAAUGMHMW-UHFFFAOYSA-N 438.564 5.469 0 50 IKAA CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@H](C)COP(=O)(O)O 27644709 LONSAFDJFAGAFZ-FQPARAGTSA-N 441.549 5.746 0 50 IKAA in-vitro COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc(C)cc2)cc1 33926514 CLYQQYXUKPFUSX-UPVQGACJSA-N 449.348 6.008 0 50 IKAA CCc1ccccc1[C@H](CC(=O)OC)N[C@@H]1c2ccccc2C(=O)N1[C@@H]1CCC[C@@H](C)[C@H]1C 245253963 VIRAINOWLHFODO-XOBKDUMGSA-N 448.607 5.422 0 50 IKAA CC(=O)[C@@H]1[C@H](c2ccc(N(C)C)cc2)C[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 253499072 CNXPKARYBROKAV-CKIMODGLSA-N 435.652 5.975 0 50 IKAA biogenic COc1ccc(C(=O)Nc2sc([C@@H]3C[C@@H]3c3ccccc3)nc2-c2ccccc2)cc1 1857799177 PYUDOAJQLBCJBZ-FGZHOGPDSA-N 426.541 6.342 0 50 IKAA CC(C)([C@@H](NC(=O)c1ccc(Cl)c(Cl)c1)c1ccc(F)c(F)c1)N1CCCC1 1875343361 YUPFPKVOKWCFSN-IBGZPJMESA-N 427.322 5.617 0 50 IKAA CCCc1noc2nc(CC)cc(C(=O)N(Cc3cccnc3)c3cc(C)ccc3Cl)c12 1875346697 LWGHUISCSNAZJG-UHFFFAOYSA-N 448.954 5.942 0 50 IKAA Cc1cc(NC(=O)[C@H](C)c2cn(C)c3ccccc23)n(-c2cccc(C(F)(F)F)c2)n1 2325842686 FLXBVBPDXGEACY-OAHLLOKOSA-N 426.442 5.433 0 50 IKAA CCN(CC)c1ccc(NC(=O)COc2ccc3ccccc3c2Br)cc1 671247 AFCYCCORFFYIPU-UHFFFAOYSA-N 427.342 5.466 0 50 IKAA Cc1oc2cc(OCc3cc4c(cc3Cl)OCO4)ccc2c(=O)c1Oc1ccccc1 941312 IJJMDIABQCHDKB-UHFFFAOYSA-N 436.847 5.855 0 50 IKAA O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cc(-c2ccccn2)nc2ccccc12 1073550 QLLLVPCWSSJZHV-UHFFFAOYSA-N 427.813 6.221 0 50 IKAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(-c2nc3ncccc3o2)cc1 1115967 IRVYCYXJFZOFIR-LBPRGKRZSA-N 428.275 5.603 0 50 IKAA COc1cc2ccccc2cc1C(=O)Nc1nc(-c2ccc(Br)cc2)cs1 1157448 PZMXFMOFDYVOET-UHFFFAOYSA-N 439.334 5.987 0 50 IKAA Cc1ccc(-c2cc(C(=O)Nc3ccc(Br)cc3F)c3ccccc3n2)cc1 2085365 NTAVIASSZJSNTK-UHFFFAOYSA-N 435.296 6.364 0 50 IKAA Cc1ccc(C)c(-n2c(SCC(=O)Nc3cccc(C)c3C)nnc2-c2ccccc2)c1 2507714 ZUKSXUVIEBLACN-UHFFFAOYSA-N 442.588 5.899 0 50 IKAA CC(C)OC(=O)c1c(NC(=O)c2c(Cl)cccc2Cl)sc2c1CCCCC2 2737779 IGDDTILNJMCRHF-UHFFFAOYSA-N 426.365 6.141 0 50 IKAA O=P(Oc1ccc(Cl)cc1)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1 2809974 DFQHFXCKNSCDFW-UHFFFAOYSA-N 429.623 7.292 0 50 IKAA COc1ccc(C(=O)Nc2ccc3oc(-c4c(F)c(F)c(F)c(F)c4F)nc3c2)cc1 2971790 CDOADGWKZQKZDA-UHFFFAOYSA-N 434.320 5.451 0 50 IKAA CCOC(=O)c1c(NC(=S)N2c3ccc(F)cc3CC[C@@H]2C)sc2c1CCCCC2 5948021 RLBVFPBGOLROSC-AWEZNQCLSA-N 446.613 5.871 0 50 IKAA COc1ccc(-c2nc(CN(C)Cc3cccc(-n4cccn4)c3)c(C)o2)c2ccccc12 14949612 GPDJLHUDSOWEEK-UHFFFAOYSA-N 438.531 5.630 0 50 IKAA O=c1/c(=C/c2cn(Cc3ccc(Cl)cc3)c3ccccc23)sc2nc3ccccc3n12 15800239 WVFJCSTXTBFFSR-QRVIBDJDSA-N 441.943 5.113 0 50 IKAA Cc1cccc(-c2cc(C(=O)N3C[C@H](C)O[C@H](C)C3)c3cc(Br)ccc3n2)c1 18045270 PCMGKSSLHNILFN-IYBDPMFKSA-N 439.353 5.222 0 50 IKAA COc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2cccc(C(C)=O)c2)c1OC 19772268 HYLQPRGSYLXKKM-MHZLTWQESA-N 440.543 5.535 0 50 IKAA CCCCCN(CCCCC)C[C@H](C)NC(=O)c1ccn(COc2cc(C)cc(C)c2)n1 20617997 DCCUGHULFJPTPA-QHCPKHFHSA-N 442.648 5.337 0 50 IKAA c1ccc2sc(-c3ccc4oc5ccc(-c6nc7ccccc7s6)cc5c4c3)nc2c1 25575611 CMPFDOYWYBAUET-UHFFFAOYSA-N 434.545 8.139 0 50 IKAA Brc1ccc(-c2cc(-c3ccccc3)nc3oc(-c4ccccc4)nc23)cc1 25585233 WTENLLKZFTZXNC-UHFFFAOYSA-N 427.301 6.986 0 50 IKAA CC(C)[C@H]1C[C@@H](O)[C@@H]2[C@]3(C)CC[C@H]4C(=CC[C@H]5C(C)(C)CCC[C@@]54C)[C@@]3(C)CC[C@@]21C 1772820320 GYMHSRLMVGFHQS-SSXFEIKDSA-N 426.729 8.025 0 50 IKAA Cc1nc(NC(=O)[C@H]2C[C@@H]2c2cccc(F)c2)sc1-c1nc(-c2cccs2)no1 1775976425 MDTPEKVIQYIAHG-KGLIPLIRSA-N 426.498 5.111 0 50 IKAA CN(C)[C@@H](CNC(=O)c1cc(-c2ccc3ccccc3c2)on1)c1ccc(C(C)(C)C)cc1 1775976536 RODIHKLXGVIFRM-VWLOTQADSA-N 441.575 5.825 0 50 IKAA O=C(NC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12)c1ccc(Cl)c(Cl)c1 1857799352 YAOIFTBYEAKUOC-QGZVFWFLSA-N 443.761 6.690 0 50 IKAA C[C@@H](OC(=O)C12CCC(CO)(CC1)C2)c1nc2cc(Cl)ccc2n1Cc1ccccc1 1875343817 VQBQWTHAFOZCBC-XSHKEIFESA-N 438.955 5.285 0 50 IKAA Cc1cccc(-c2cc(C(=O)N3CCN(c4cccc(C)c4C)CC3)c3ccccc3n2)c1 1200350 PGYSNGOZLZOLJW-UHFFFAOYSA-N 435.571 5.789 0 50 IKAA CC(C)c1ccc(N(CC(=O)Nc2ccccc2Cl)S(=O)(=O)c2ccccc2)cc1 1220642 NBMQRKZYVWOKKP-UHFFFAOYSA-N 442.968 5.297 0 50 IKAA COc1ccc([C@H](Nc2ccccc2)P(=O)(OCC(C)C)OCC(C)C)cc1OC 1767452 LOLTYUHMRNYZGA-HSZRJFAPSA-N 435.501 6.353 0 50 IKAA Cc1ccc(CN2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@H]2c2ccccc2F)cc1 2862321 PMFLUVRSCDUNRI-XMMPIXPASA-N 427.475 5.603 0 50 IKAA c1ccc(N[C@H]([C@@H](Nc2ccccc2)n2nnc3ccccc32)n2nnc3ccccc32)cc1 3144568 SPFMPCBCDSGWKT-UIOOFZCWSA-N 446.518 5.098 0 50 IKAA COc1c(Cl)cc(Cl)cc1C(=O)Nc1cccc(NC(=O)c2ccccc2Cl)c1 8904593 SRPFBCGVUVYICD-UHFFFAOYSA-N 449.721 6.160 0 50 IKAA Cc1ccccc1C(=O)N1CCC(C(=O)Nc2ccc(OCc3ccccc3)cc2)CC1 9804816 GGTXGGSOVLTNTQ-UHFFFAOYSA-N 428.532 5.065 0 50 IKAA Cc1cccc(NC(=O)c2sc3nc(-c4ccccc4)cc(C(F)(F)F)c3c2N)c1 10013029 OUFAWVRUCMZUAY-UHFFFAOYSA-N 427.451 6.125 0 50 IKAA Cc1ccsc1C(=O)N1CCC[C@H](C(=O)Nc2cccc(-c3cc4ccccc4[nH]3)c2)C1 11773852 QTDAJFSMWHQWGG-FQEVSTJZSA-N 443.572 5.696 0 50 IKAA Cc1c(Cl)cccc1NC(=O)N1CCC(CCC(=O)NCc2ccc(F)cc2)CC1 12431664 HHFZHKRIIZELLR-UHFFFAOYSA-N 431.939 5.128 0 50 IKAA O=C(CN1C(=O)c2cccc3cccc1c23)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 16392012 PRJJKCLXIHDLPE-UHFFFAOYSA-N 436.555 5.907 0 50 IKAA CC(C)=CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC3 253527796 CAHGCLMLTWQZNJ-DTFRCBGMSA-N 426.729 8.479 0 50 IKAA biogenic,in-vitro CCOc1cc2c(cc1CNC(=O)Nc1ccc(-n3ncc4ccccc43)cc1)O[C@@H](C)C2 1875327713 HNGVRPRVNHRKHP-KRWDZBQOSA-N 442.519 5.069 0 50 IKAA CCC[C@H](CC1CCCCC1)C(=O)NC[C@@H]1C[C@@H](C)N(c2ccc3c(n2)CCCC3=O)C1 1875337583 AJLLPZFTSDVOFJ-BAGYTPMASA-N 439.644 5.318 0 50 IKAA O=C(Nc1ccc(O)c(-c2nc3ccccc3s2)c1)[C@H]1C[C@@H](C2CCCCC2)CCN1 1875352390 FEJYPZWUTRHXQE-LAUBAEHRSA-N 435.593 5.556 0 50 IKAA Nc1cc(F)c(F)cc1C(=O)N[C@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl 2325825197 IGYYBWTZUXKSDA-OAQYLSRUSA-N 449.284 5.308 0 50 IKAA O=S(=O)(Nc1nc([C@H]2CCC[C@H](C(F)(F)F)C2)cs1)c1ccc(C2CC2)cc1 2325866817 ARFOBOUQFROVHR-GJZGRUSLSA-N 430.517 5.657 0 50 IKAA Cc1ccc2c(C)c(C(=O)Nc3sc4c(c3C(=O)NCc3ccco3)CCC4)oc2c1 1057212 BYQKFARWXRLCFO-UHFFFAOYSA-N 434.517 5.375 0 50 IKAA CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1cccc(F)c1C 1142374 SSGQRIWYDHDWAR-UHFFFAOYSA-N 442.560 5.179 0 50 IKAA COc1ccc(-c2nc3cc(NC(=O)c4ccc(Br)o4)ccc3o2)cc1Cl 1169763 BIHPZRUSZWJQPE-UHFFFAOYSA-N 447.672 5.765 0 50 IKAA Cc1ccc(C(=O)[C@H](OC(=O)c2ccc(CNc3ccccc3)cc2)c2ccccc2)cc1 2751331 ZOWSSBAJDUSGBF-MUUNZHRXSA-N 435.523 6.388 0 50 IKAA O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc(-c2ccccc2)cc1 2836377 LLRKOHLWEYRKHV-UHFFFAOYSA-N 426.438 5.461 0 50 IKAA CC(C)c1ccc(NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1 2962766 KDSBEZJHGMKPCN-UHFFFAOYSA-N 438.549 5.007 0 50 IKAA COc1cc(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc2c1NC(C)(C)C=C2C 3878840 KSSXMCVOQLNJQD-UHFFFAOYSA-N 445.606 7.685 0 50 IKAA CCCn1cc(CN2CCC(C(=O)Nc3ccc(-c4cccc(C)c4)cc3)CC2)c(C)n1 11815558 AWXOVPFODGKOOW-UHFFFAOYSA-N 430.596 5.428 0 50 IKAA COc1ccc(C(=O)[C@H]2CCCN(C(=O)c3cccc(-c4ccccc4)c3)C2)cc1OC 11954046 PQPIZBPPUNPRNX-QHCPKHFHSA-N 429.516 5.106 0 50 IKAA COc1cc(CN(C(=O)c2cccs2)C2CCCC2)ccc1OC[C@H]1CCCCO1 12191690 VQDOSBNRGFLJEK-HXUWFJFHSA-N 429.582 5.290 0 50 IKAA Cc1cc(C)c2c(NC(=O)c3ccccc3)c([C@@H](OC(C)C)c3ccccc3)sc2n1 12446535 SRBQNSRCXUKRNT-QHCPKHFHSA-N 430.573 6.680 0 50 IKAA O=C(Nc1nnc(CSCc2ccccc2)s1)Nc1ccc(Cl)cc1Cl 17180407 FXXGAHWKSMYTIZ-UHFFFAOYSA-N 425.366 5.922 0 50 IKAA Cc1ccc2nc(-c3ccncc3)cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)c2c1 19637479 BZQBVMNSSIOHHQ-UHFFFAOYSA-N 442.950 5.221 0 50 IKAA CCC(C)(C)c1ccc(OCCCCNC(=O)[C@@H]2C[C@H]2c2ccccc2)c(C(C)(C)CC)c1 20562887 DDYQKMQXNMCKSX-LOSJGSFVSA-N 449.679 7.141 0 50 IKAA COc1ccc(Br)cc1C(=O)Nc1cc(-c2nc3ccccc3o2)ccc1C 22145776 BFUYANXTIPSGEO-UHFFFAOYSA-N 437.293 5.827 0 50 IKAA CSc1nc2n(n1)[C@@H](c1ccc(Br)cc1)C=C(c1ccc(Cl)cc1)N2 100717381 OHMLIDYFXQCEFR-MRXNPFEDSA-N 433.762 5.472 0 50 IKAA CC[C@H](CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 257349488 OLLAJSNLQPFYSL-LWRNOPINSA-N 442.728 8.206 0 50 IKAA O=S(=O)(NCc1ncc(C(F)(F)F)cc1Cl)c1ccc(Oc2ccccc2)cc1 263640154 ZLTZZIXVULSCGD-UHFFFAOYSA-N 442.846 5.025 0 50 IKAA CC(C)(C)OCc1ncc(C(=O)Nc2ccc3[nH]c(-c4ccc(Cl)cn4)nc3c2)s1 1875352501 JQUDGWNPOWEDEC-UHFFFAOYSA-N 441.944 5.302 0 50 IKAA CCOc1cc(C(=S)N2CCCCC2)ccc1OCc1ccc(Br)cc1 1110260 IRGOVGJXJGUYMP-UHFFFAOYSA-N 434.399 5.588 0 50 IKAA Cc1ccc(SCC(=O)Nc2ccccc2NC(=O)CSc2ccc(C)cc2)cc1 1124633 MSPPBMQHJADMFH-UHFFFAOYSA-N 436.602 5.765 0 50 IKAA Cc1c(Cl)cccc1-c1ccc(C(=O)Nc2ccc3oc(-c4ccncc4)nc3c2)o1 1185173 FFUSHYLHZWXXIU-UHFFFAOYSA-N 429.863 6.364 0 50 IKAA Cc1cc(C)c2oc(-c3cccc(NC(=S)NC(=O)c4ccccc4C)c3C)nc2c1 2064414 AMBXTRKSZARDDV-UHFFFAOYSA-N 429.545 5.855 0 50 IKAA O=C(CSc1nc2cc(Cl)ccc2s1)Nc1ccc(OC(F)(F)Cl)cc1 2191700 JAIBIYVUTJLVQD-UHFFFAOYSA-N 435.304 5.848 0 50 IKAA COC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)c1cccc(F)c1 2767528 CNLDYOQJALMZKK-UHFFFAOYSA-N 434.286 5.356 0 50 IKAA S=C(Nc1nn(Cc2ccccc2Cl)cc1Cl)Nc1cccc2ccccc12 2782132 BLGXBPKENTVCOO-UHFFFAOYSA-N 427.360 6.200 0 50 IKAA O=C(NC(=S)Nc1cccc(-c2nc3ccccc3s2)c1)c1cccc2ccccc12 2810473 NQDIQAYTOGDUHM-UHFFFAOYSA-N 439.565 6.243 0 50 IKAA O=C(Cc1ccccc1)Oc1ccc(Cc2ccc(OC(=O)Cc3ccccc3)cc2)cc1 2819995 XKHDKYUEJGYGOP-UHFFFAOYSA-N 436.507 5.574 0 50 IKAA Clc1ccccc1CSc1nnc2c(n1)O[C@H](c1cccs1)Nc1ccccc1-2 2821853 QCWUZWDDADRMGX-LJQANCHMSA-N 438.965 6.049 0 50 IKAA Cc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(Cl)ccc4o3)ccc2C)cc1 2978912 HHHKLNZWIHAFTL-UHFFFAOYSA-N 435.936 5.892 0 50 IKAA Cc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C)c(C)cc4o3)cc2)cc1C 2979733 WKIABNALMNQVHJ-UHFFFAOYSA-N 429.545 5.855 0 50 IKAA CC(C)CN1C(=O)c2ccccc2[C@@H](C(=O)Nc2cccc(Cl)c2)[C@H]1c1cccs1 9432913 QJLGPRAQDNVALU-FGZHOGPDSA-N 438.980 5.977 0 50 IKAA COc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(Cl)cc2)n2ncnc2N3)cc1 9495826 ZHUAVJIBMUZNCL-RPWUZVMVSA-N 442.906 5.500 0 50 IKAA N=C1S/C(=C\c2ccc(OCc3ccccc3F)cc2)C(=O)N1c1ccc(Cl)cc1 12375532 IRJKFCVWGVKPOG-PEODKBGFSA-N 438.911 6.114 0 50 IKAA Cc1ccc(OCc2n(CC(=O)O[C@@H]3C[C@H](C)CC[C@@H]3C(C)C)c3ccccc3[n+]2C)cc1 12461761 YYKZMLDULITNEO-WHSBFGAESA-N 449.615 5.357 0 50 IKAA CCOc1cc(/C=C2\SC(=O)NC2=O)cc(Cl)c1OCCOc1cc(C)ccc1C 15800640 DKZRPBMLVMGVLW-UNOMPAQXSA-N 447.940 5.137 0 50 IKAA FC(F)(F)c1cccc(NC(=S)N2CCN(Cc3cccc4ccccc34)CC2)c1 16346409 WRJLPALCZTVIJH-UHFFFAOYSA-N 429.511 5.373 0 50 IKAA O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(COc2ccc(Br)cc2)o1 20608400 BULWIKVKMGBWCV-UHFFFAOYSA-N 430.342 5.320 0 50 IKAA CCOc1ccc2c(c1)S/C(=C1\C(=O)c3ccc(Br)c4cccc1c34)C2=O 32565734 OYXNSPLXRFWLIQ-QOCHGBHMSA-N 437.314 5.897 0 50 IKAA CC1(C)CC[C@@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@]54C)[C@@H]2[C@H]1OC3 252693315 BZNIIOGSANMIET-SGBSMNJDSA-N 442.728 7.238 0 50 IKAA biogenic O=C(O)[C@@H]1CS[C@H](Cc2ccccc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 725240934 MORYAHKMXRYBJN-BJKOFHAPSA-N 445.540 5.006 0 50 IKAA Cc1nc(O)c(C(=O)N2CCc3ccccc3[C@H]2c2ccccc2)cc1-c1ccc(O)cc1 2325730649 LIKLHWFGRHJHRX-AREMUKBSSA-N 436.511 5.256 0 50 IKAA CCOC(=O)c1c(C(=O)OCC)c2ccc3ccccc3n2c1C(=O)c1ccc(Cl)cc1 624972 NORBPPNHBYPWAC-UHFFFAOYSA-N 449.890 5.330 0 50 IKAA COC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc12 1144487 MAZVFWGYDDPUAC-UHFFFAOYSA-N 429.881 5.135 0 50 IKAA CCCc1cc(C(=O)Nc2sc([C@H](C)c3ccccc3)cc2C(=O)OCC)cs1 2111425 XOTFCLPAMQARKZ-OAHLLOKOSA-N 427.591 6.343 0 50 IKAA O=C(NC(=S)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1)c1ccccc1 2122071 WADAFGBVISKNGG-UHFFFAOYSA-N 442.327 5.928 0 50 IKAA C[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1sc2c(c1C(N)=O)CC[C@@H](C(C)(C)C)C2 2182393 BRTFFAFGGXZTCI-CHWSQXEVSA-N 434.989 5.057 0 50 IKAA Cc1ccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2-c2ccccc2)cc1C 2225719 KIXNJPVVLWTOIQ-UHFFFAOYSA-N 448.979 5.935 0 50 IKAA COc1ccc(OC)c(-c2cc(C(=O)N[C@@H](C)CCc3ccccc3)c3ccccc3n2)c1 2867724 QUCDWOQUSBVCAZ-IBGZPJMESA-N 440.543 5.670 0 50 IKAA O=C(Nc1cccc(NC(=O)c2cccc3ccccc23)c1)c1ccc(Cl)cc1Cl 2869633 CZSQRPXPNUQSNJ-UHFFFAOYSA-N 435.310 6.651 0 50 IKAA CCCOc1ccc(C(=O)NC(=S)Nc2nc(-c3cccc4ccccc34)cs2)cc1 3000249 SNZPJJDIOAYMAF-UHFFFAOYSA-N 447.585 5.879 0 50 IKAA C[C@@H](NC(=O)C1CCC1)c1nnc(SCC2CCCCC2)n1-c1cccc(Cl)c1 12190824 KZCIOWPNVREGCP-OAHLLOKOSA-N 433.021 5.570 0 50 IKAA C[C@H](NC(=O)c1ccccc1-c1ccccc1C(=O)N[C@H](C)c1ccccc1)c1ccccc1 12631338 SJVGQUXDFODSJJ-SZPZYZBQSA-N 448.566 6.336 0 50 IKAA O=C(C1CCOCC1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1cccc(C(F)(F)F)c1 14962504 NINXYBPEMKLHSM-QFIPXVFZSA-N 428.454 5.087 0 50 IKAA COc1ccc(CN2CCC(C(=O)N(CCc3ccccc3)Cc3ccccc3)CC2)cc1 15856045 ZUNNAKSFFCVMDD-UHFFFAOYSA-N 442.603 5.179 0 50 IKAA O=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1Sc1nc(O)cc(C(F)(F)F)n1 18227477 ZJNXEXXWTWKTBE-UHFFFAOYSA-N 449.841 5.514 0 50 IKAA COc1ccc(Cl)cc1-c1nnc(SCc2csc(-c3ccc(F)cc3)n2)n1C 19645457 FLCJOTYDHWLVDJ-UHFFFAOYSA-N 446.960 5.699 0 50 IKAA CN(Cc1ccccc1)Cc1nnc(SCc2ccncc2)n1-c1cccc(Cl)c1 55254001 XXQGSPHLIWXHBB-UHFFFAOYSA-N 435.984 5.240 0 50 IKAA Cc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)Nc3ccc4ccccc4c3)cc2)n1 72115547 VHDQUXXSVOCYGY-UHFFFAOYSA-N 438.535 5.926 0 50 IKAA OC[C@@H](NCc1cccc(-c2ccc(Br)cc2)c1)c1ccc(F)c(Cl)c1 1875316708 CBIGTRUSBMASCG-OAQYLSRUSA-N 434.736 5.732 0 50 IKAA CC1(C)[C@H]2CC[C@@H](C2)[C@@H]1C(=O)N[C@@]12CCC[C@H]1N(c1cc(C3CCCCC3)ncn1)CC2 1875338381 VTZTYBUDERQFGK-ZVHDPEJSSA-N 436.644 5.214 0 50 IKAA O=C(CSc1nnc(Cc2ccccc2)n1C1CCCCC1)N1CCc2ccccc21 642508 ZJPLANLDNBVDAX-UHFFFAOYSA-N 432.593 5.056 0 50 IKAA O=C1C[C@@H](c2cccc(Br)c2)c2cc(Br)c3ccccc3c2N1 861055 AZSOUADJDYQIMH-HNNXBMFYSA-N 431.127 5.839 0 50 IKAA Cc1cc(OCC(=O)Nc2cccc(NC(=O)c3cccc(Cl)c3)c2)ccc1Cl 1172672 FPFLFQILWILAQY-UHFFFAOYSA-N 429.303 5.572 0 50 IKAA C[C@H]1C[C@H](N(C(=O)C(F)(F)F)c2ccccc2)c2ccccc2N1C(=O)C(F)(F)F 1231049 KCPQVHRXMBHNNK-LRDDRELGSA-N 430.348 5.011 0 50 IKAA COC(=O)c1ccc(NC(=O)[C@H](c2ccccc2)C(c2ccccc2)c2ccccc2)cc1 1748804 WXISAZWKZOCFEC-HHHXNRCGSA-N 435.523 6.028 0 50 IKAA C[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccccc1C(=O)N[C@H](C)c1ccccc1 2838592 YYLOAVZAMJDMAI-IAGOWNOFSA-N 438.980 5.950 0 50 IKAA Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4ccc(Cl)cc4)cc3O)oc2c1 2891129 LMXZPNWADWGGBA-UHFFFAOYSA-N 437.908 5.289 0 50 IKAA COC(=O)c1cc(OCc2ccccc2)c2c(c1)OC(c1ccccc1)(c1ccccc1)O2 3122036 XBYWPCSIYNUOAF-UHFFFAOYSA-N 438.479 5.725 0 50 IKAA Cc1ccc([C@@H](CC(=O)c2cccc(Br)c2)[C@@H]2CCCCCCC2=O)cc1 4531622 JCWYRGIMQCPZNY-FCHUYYIVSA-N 427.382 6.654 0 50 IKAA Nc1c(C(=O)NC23CC4CC(CC(C4)C2)C3)sc2nc3c(c(C(F)(F)F)c12)CCC3 5943746 ICLQPZAIJRTWQH-UHFFFAOYSA-N 435.515 5.085 0 50 IKAA O=C(CCCCc1ccccc1)N(Cc1cccnc1)C[C@@H]1CCCN(C2CCCCC2)C1 11874089 DHDGZIHOJSFZTO-HHHXNRCGSA-N 447.667 5.868 0 50 IKAA Cc1c(C(=O)NCCC2=CCCCC2)sc2ncnc(N[C@@H](C)c3nccs3)c12 12279626 FWJJWCXYBHOEFA-AWEZNQCLSA-N 427.599 5.250 0 50 IKAA COc1ccc(CN(C)Cc2nc(-c3ccc(OC)c4ccccc34)oc2C)cc1OC 12441717 YGSIIZSIWAIKHT-UHFFFAOYSA-N 432.520 5.461 0 50 IKAA COc1ccc(-n2nc(C)c3c(C(F)(F)F)cc(-c4ccc(OC(F)F)cc4)nc32)cc1 20604697 XITTWTKHEGFAIL-UHFFFAOYSA-N 449.379 6.025 0 50 IKAA CCN(CC)CCOc1c(C(C)(C)C)cc(C(=O)c2coc3ccccc23)cc1C(C)(C)C 25578649 OZUMQNJJWBUETA-UHFFFAOYSA-N 449.635 6.979 0 50 IKAA CCCSc1ccccc1N1CCN(CCCCc2ccc(OC)c(OC)c2)CC1 96026779 ZMUPMIBMXMFKFM-UHFFFAOYSA-N 428.642 5.351 0 50 IKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@H]([C@H](C)CC[C@@H](C)C(C)C)CC[C@H]32)C1 253609245 JOBAYBRAHVTSSW-YXJWNBDJSA-N 442.728 8.206 0 50 IKAA Cc1ccc(C)c(Oc2coc3cc(O[C@@H](C)C(=O)OCc4ccccc4)ccc3c2=O)c1 948973 ABRYGXOYANLJLB-IBGZPJMESA-N 444.483 5.713 0 50 IKAA O=C(CSc1ncnc2scc(-c3ccc(Cl)cc3)c12)NCc1ccccc1 955558 BKBYKLUFJOGYSE-UHFFFAOYSA-N 425.966 5.420 0 50 IKAA Cc1ccc(Oc2c(C(F)(F)F)oc3cc(OC(=O)c4ccco4)ccc3c2=O)cc1 959603 QGJXQZYQPHQPGL-UHFFFAOYSA-N 430.334 5.725 0 50 IKAA O=C(Nc1ccccc1Cl)c1cc(S(=O)(=O)Nc2ccccc2Cl)cs1 1116113 MQEPDMJVIQWRFS-UHFFFAOYSA-N 427.334 5.108 0 50 IKAA CC[C@H]1CCc2c(sc3ncn4nc([C@H](C)Cn5nc(C(F)(F)F)cc5C)nc4c23)C1 2789994 BVUZSBSAIMTGHV-YPMHNXCESA-N 448.518 5.181 0 50 IKAA CN(Cc1ccc(OCCNC(=O)c2cccc(F)c2)cc1)Cc1cccc2ccccc12 11841661 ZVPYWWMXWPRQQU-UHFFFAOYSA-N 442.534 5.420 0 50 IKAA CC(C)CCC(=O)N1CCC[C@H](c2nc(-c3cccnc3)ncc2-c2ccccc2F)C1 11966137 DTXVTMQADWQGHQ-FQEVSTJZSA-N 432.543 5.487 0 50 IKAA Cn1nc(C2CC2)c2c(C(=O)Nc3ccc(OC(F)F)c(Cl)c3)cc(C3CC3)nc21 13960977 SWQCGLFAXOPHOE-UHFFFAOYSA-N 432.858 5.230 0 50 IKAA COc1ccc(NC(=O)CC[C@@H]2CCCN(Cc3c[nH]nc3-c3ccccc3)C2)c(C)c1 15064117 LOAANVXDJJHHIO-FQEVSTJZSA-N 432.568 5.025 0 50 IKAA CCc1c(C)sc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)c1C(=O)Nc1cccc(Cl)c1 19645451 LLVBRURBXHIBMA-IAGOWNOFSA-N 446.956 5.130 0 50 IKAA O=C(Nc1ccc2c(c1)OCCO2)c1cc2c(C(F)(F)F)nn(-c3ccccc3)c2s1 20606897 OIYFETZFRWCISN-UHFFFAOYSA-N 445.422 5.129 0 50 IKAA Clc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccccc2Br)cc1 33687039 HRIQKYSYHRQYIC-UNMCSNQZSA-N 439.740 6.345 0 50 IKAA O=C(Nc1ccccc1Cl)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2 239339114 LSEFRFXCYUDJGN-IFYYMMSRSA-N 428.963 6.889 0 50 IKAA BrC1(Br)[C@@H]2C[C@@]34CCCCCCCCCCCC[C@]21C[C@@H]3C4 254737437 QCLYBYFXWFMUIO-RDGPPVDQSA-N 432.284 7.584 0 50 IKAA CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@H](CC[C@@H]4[C@H](C)/C=C/[C@H](C)C(C)C)C3=CC[C@H]2C1 256370453 BLGIZCMIOHIMNJ-RIAQDYFISA-N 438.696 7.902 0 50 IKAA C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(-c3csc(-c4ccc(F)cc4)n3)c2)C1 1857798517 LJFBHXOJWAPLOT-HZPDHXFCSA-N 430.570 5.283 0 50 IKAA Cc1ccc(Cl)cc1-n1nc([C@H]2OCCc3ccccc32)nc1CC12COC(C)(C1)C2 1875348578 VXUMVEIRZBCUHR-BSSNWTCHSA-N 435.955 5.003 0 50 IKAA COc1ccc(OC)c(-c2csc(NC(=O)/C(=C/c3ccccc3)c3ccccc3)n2)c1 653044 LMLFTXSMZIAGPC-RCCKNPSSSA-N 442.540 6.007 0 50 IKAA Cc1ccc(-c2nc3ccccc3c(C(=O)N3CCN(c4ccccc4F)CC3)c2C)cc1 656237 HUWPSBUFYFNPON-UHFFFAOYSA-N 439.534 5.620 0 50 IKAA O=C(Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1)c1cc2ccccc2o1 754006 UQDABZIXFPEMJD-UHFFFAOYSA-N 425.271 6.244 0 50 IKAA COc1ccc(NC(=O)c2ccco2)cc1NC(=O)C(c1ccccc1)c1ccccc1 812044 VOMFMBQEFYHSDG-UHFFFAOYSA-N 426.472 5.311 0 50 IKAA COc1ccc(N(C(=O)Nc2ccccc2Cl)[C@H](CC(=O)C2CC2)c2ccccc2)cc1 821012 ISGBOBBFZACZHD-XMMPIXPASA-N 448.950 6.498 0 50 IKAA COc1ccccc1NC(=O)c1c(NC(=O)c2ccccc2Cl)sc2c1CCC2 1104442 GGTBTDZBNUAOKG-UHFFFAOYSA-N 426.925 5.403 0 50 IKAA CSc1nnc2c(n1)O[C@@H](c1ccc(-c3ccc(C)c(Cl)c3)o1)Nc1ccccc1-2 1159926 YPCPVUGYLAMFSI-FQEVSTJZSA-N 436.924 5.985 0 50 IKAA COc1ccc(/C=C/C(=O)NCCSCc2c(Cl)cccc2Cl)cc1OC 2817534 HVJINFMNBNNFLT-VQHVLOKHSA-N 426.365 5.073 0 50 IKAA CCc1sc(N(C(=O)Cc2ccccc2)c2ccccc2F)nc1-c1ccc(C)cc1 2838857 XBLHLFIWLVZQOL-UHFFFAOYSA-N 430.548 6.727 0 50 IKAA CCOc1ccc([C@H](CC(=O)O)NC(=O)[C@H](Sc2ccccc2)c2ccccc2)cc1 3624743 FOZCKDXWFYDCOW-LADGPHEKSA-N 435.545 5.251 0 50 IKAA O=C(Nc1cc(-c2nc3ncccc3o2)ccc1Cl)c1ccc(-c2ccccc2)cc1 6457450 PPKUQZQTHOPEGC-UHFFFAOYSA-N 425.875 6.463 0 50 IKAA COc1ccc([C@H]2CC(c3cccs3)=NN2c2nc(-c3ccccc3)cs2)cc1OC 8625097 FZZGHBHUQKJSPI-HXUWFJFHSA-N 447.585 6.245 0 50 IKAA O=C(Nc1cccc(NC(=O)c2ccccc2-c2ccccc2C(=O)O)c1)c1ccco1 8964434 BQXNNPVNFMJHNZ-UHFFFAOYSA-N 426.428 5.149 0 50 IKAA O=C(c1cccc(C(F)(F)F)c1)[C@@H]1CCCN(C(=O)CCc2c[nH]c3ccccc23)C1 12075848 KZYGSVHUYLFWBV-GOSISDBHSA-N 428.454 5.241 0 50 IKAA CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1cccc(NC(=O)c2ccccc2Cl)c1 12381192 MBIHRMJAXRNIKP-UHFFFAOYSA-N 443.330 6.042 0 50 IKAA COc1ccc(NC(=O)CC[C@H]2CCCN(C(=O)c3ccc(OC(C)C)cc3)C2)c(C)c1 12474644 WVQQYJCKNZWDMQ-HXUWFJFHSA-N 438.568 5.062 0 50 IKAA CN(Cc1ccccc1)C(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1 12585714 MXMLSOAZNRGDBT-UHFFFAOYSA-N 428.576 5.045 0 50 IKAA Fc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccco4)=NN23)cc1F 13687821 XAAACXIIZAPONT-XLIONFOSSA-N 431.236 5.563 0 50 IKAA c1ccc(C2=C(c3ccccc3)[C@@H](c3ccccc3)C(c3ccccc3)[C@H]2c2ccccc2)cc1 169555941 ONCRRKVNEMITTH-DNLKRGSKSA-N 448.609 8.962 0 50 IKAA COc1cc(OC)cc(C2=NN(C(=O)c3ccco3)[C@@H](c3c(F)cccc3Cl)C2)c1 170615685 CGVCBLNETLAHLJ-LJQANCHMSA-N 428.847 5.081 0 50 IKAA COc1ccc(-c2nc(-c3cccs3)c(NC(=O)c3ccc(Cl)cc3)s2)cc1 170623685 WERFLEPHOZYBCL-UHFFFAOYSA-N 426.950 6.453 0 50 IKAA CCn1c(-c2ccc(Cl)cc2Cl)nn(CN2CCC[C@H]3CCCC[C@H]32)c1=S 229995421 MFSZHPBSVAXFFC-RDTXWAMCSA-N 425.429 6.020 0 50 IKAA Cc1cc(I)cc(NC(=O)c2csc(C3CCCCC3)c2)c1 2325840205 TUUKBKAWEODFTN-UHFFFAOYSA-N 425.335 5.961 0 50 IKAA C[C@@H]1Cc2cc(-c3ccc(CNC(=O)c4ccc(O)c(-c5ccccc5)c4)cc3)ccc2O1 2325853069 CCGVSDXMYLJBEN-LJQANCHMSA-N 435.523 5.980 0 50 IKAA COc1cc([C@H]2CC(=O)Nc3ccc4ccccc4c32)c(Cl)c(Br)c1O 1130299 FCVHDAUZRFDGAP-GFCCVEGCSA-N 432.701 5.444 0 50 IKAA Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N(Cc1ccccc1)Cc1ccccc1 1150022 LJTXXIJGJCAONF-UHFFFAOYSA-N 434.898 6.285 0 50 IKAA Cc1ccc(C(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccc(Cl)cc4)o3)C2=O)cc1 1166401 CGYYIFBEGMCBSD-MTJSOVHGSA-N 437.904 5.828 0 50 IKAA O=C(C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1cccc(C(F)(F)F)c1 1218365 ZUVNDOKYYWKKOC-CQSZACIVSA-N 434.361 5.166 0 50 IKAA CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3Br)C(=O)[C@@H]12 1225939 FJFADLXKPKKGLD-ZKKFKWFVSA-N 444.328 5.020 0 50 IKAA biogenic Cc1c(NC(=O)C(c2ccccc2)c2ccccc2)cccc1-c1nc2ccccc2s1 2052323 ADLNNJKUJFUCEI-UHFFFAOYSA-N 434.564 7.042 0 50 IKAA CCc1ccc2nc(Nc3nc(C)c(Cc4cccc5ccccc45)c(=O)[nH]3)nc(C)c2c1 2401554 GJNRUKAVPFRBMK-UHFFFAOYSA-N 435.531 5.380 0 50 IKAA O=C(C[C@H](c1ccc(Br)cc1)[C@H]1CCCCCCC1=O)c1ccc(Cl)cc1 2546821 BYDVZMZJQQWBQV-NHCUHLMSSA-N 447.800 6.999 0 50 IKAA Cc1ccc(N2CCN(C(=S)Nc3ccc(Br)cc3Cl)C[C@H]2C)cc1 2855586 WHDNLZGVKIYTTI-CQSZACIVSA-N 438.822 5.318 0 50 IKAA CCC[C@@H]1CO[C@@](CSC(=S)N2CCCCC2)(c2ccc(Cl)cc2Cl)O1 2874892 CGPFXOVFQCWIPK-DNVCBOLYSA-N 434.454 5.866 0 50 IKAA CCOC(=O)c1c(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)sc(C)c1-c1cc(C)ccc1C 3864238 ANEYESKHPUSPOS-IAGOWNOFSA-N 441.549 5.123 0 50 IKAA Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OCC(=O)OCc3ccccc3)ccc12 11866675 GGAIYTSSKRJAPX-UHFFFAOYSA-N 428.484 5.123 0 50 IKAA Clc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccco4)=NN32)cc1 12194420 IDRFIYHBCPGZLG-PXNSSMCTSA-N 429.701 5.938 0 50 IKAA O=C(/N=c1/scc(-c2ccc(Br)cc2)n1-c1ccccc1)c1ccccc1 16740110 QYORWCSPODCLOY-ZNTNEXAZSA-N 435.346 5.709 0 50 IKAA O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)C1CCN(Cc2ccc(F)c(F)c2)CC1 19607710 OTFVIQMRVGDLTO-UHFFFAOYSA-N 446.501 5.359 0 50 IKAA COc1cccc(-c2nc(CN3CCC[C@H](COc4cccc(C)c4)C3)c(C)o2)c1OC 20600288 XQUVXWJYLDLEPA-FQEVSTJZSA-N 436.552 5.267 0 50 IKAA Cc1nn(-c2ccc(C(=O)O)cc2)c2nc(-c3ccc(Cl)c(Cl)c3)cc(C(F)F)c12 20604200 KUIUQCIBCVRBJV-UHFFFAOYSA-N 448.256 6.339 0 50 IKAA CCOc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(Br)cc4)=NN23)cc1 25558768 ISSZIJHQYGATBM-VWNXMTODSA-N 449.348 6.090 0 50 IKAA O=C(O)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)cc(-c3ccc(C(=O)O)cc3)c2)cc1 39182154 SATWKVZGMWCXOJ-UHFFFAOYSA-N 438.435 5.782 0 50 IKAA in-vitro Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CN1CCC([C@H](O)c2ccccn2)CC1 67713483 ZBSRDJGFKQRABY-MHZLTWQESA-N 439.559 5.658 0 50 IKAA COc1ccc2c(c1)c(CC(=O)Sc1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1 71770745 UOJFYOVEFIPXLS-UHFFFAOYSA-N 449.959 6.162 0 50 IKAA CC[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 71770820 OLLAJSNLQPFYSL-UIFQYPGESA-N 442.728 8.206 0 50 IKAA O=C(Nc1ccc(Oc2ccccc2)cc1)C1CCC(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)CC1 100619324 APSPTYBBSCBBKP-LEDPEUEOSA-N 446.547 5.151 0 50 IKAA CCCCN1C(=O)c2ccccc2[C@@H](C(=O)NCCc2ccc(OC)cc2)C12CCCCC2 169773992 SVJBBWWQVASNME-VWLOTQADSA-N 448.607 5.097 0 50 IKAA CC(C)c1ccccc1Nc1ccc(C(=O)OCC(=O)NCc2cccc(Cl)c2)cc1 1875347098 RBUHTARHHQTHQG-UHFFFAOYSA-N 436.939 5.680 0 50 IKAA CC(C)(C)c1ccc([C@H](CC(=O)O)NC(=O)CCCn2ccc3cc(Cl)ccc32)cc1 2325876114 KYVGCSMHAPBOAL-NRFANRHFSA-N 440.971 5.705 0 50 IKAA O=C(NC(=S)Nc1ccc2oc(-c3cccc(F)c3)nc2c1)c1ccc(Cl)cc1 1169257 UPIUGIJMYBNXGV-UHFFFAOYSA-N 425.872 5.414 0 50 IKAA Fc1c(F)c(Oc2ccc3ccccc3c2)c(F)c(F)c1Oc1ccc2ccccc2c1 2905292 AAVKTFUHTXSDSV-UHFFFAOYSA-N 434.388 8.134 0 50 IKAA CCCOc1cccc(C(=O)NC(=S)Nc2nc(-c3cccc4ccccc34)cs2)c1 2998309 FAZSKJUSWWUYIB-UHFFFAOYSA-N 447.585 5.879 0 50 IKAA O=C(Nc1cc(C(F)(F)F)ccc1F)C12C[C@@H]3C[C@H](C1)CC(n1cnc(Cl)n1)(C3)C2 13882184 SLSAISYRPRDYQV-ORMMXULVSA-N 442.844 5.024 0 50 IKAA CCCN1C(=O)c2ccccc2N(C(=O)Nc2ccccc2)[C@@H]1c1ccc(OC)cc1OC 16246858 YTDAQDFYFJAPJJ-XMMPIXPASA-N 445.519 5.307 0 50 IKAA CCCC[C@H]1C[C@H]1C(=O)Nc1ccc(Cc2ccc(NC(=O)[C@H]3C[C@H]3CCCC)cc2)cc1 16676400 KKKBEGWHBISOTA-JKURPRQGSA-N 446.635 6.807 0 50 IKAA O=C(Nc1cccc(Cl)c1)Nc1nnc(COc2ccc(Br)cc2)s1 17112351 YBOLEZSRUDENOB-UHFFFAOYSA-N 439.722 5.177 0 50 IKAA Cc1ccc(-n2c(-c3ccc(Cl)cc3)cs/c2=N\[C@@H]2CCc3ccccc3C2=O)cc1 25576035 RYZNHFDZPWCQEK-WNMDNWPKSA-N 444.987 6.266 0 50 IKAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(C(=O)N2[C@@H](C)CCC[C@H]2C)cc1 101406688 UIILXEDQKHSJDS-XHSDSOJGSA-N 449.378 5.803 0 50 IKAA COC(=O)c1ccccc1-c1ccccc1C(=O)Nc1ccc(-c2cn3cccnc3n2)cc1 170614873 GBVRTOOOFIBTPS-UHFFFAOYSA-N 448.482 5.102 0 50 IKAA COc1ccc2c(c1)[C@@H]1CC(c3ccccc3)=NN1[C@@H](c1ccc(Cl)cc1Cl)O2 226946657 YUJGBZOSUCRAIS-JTHBVZDNSA-N 425.315 6.244 0 50 IKAA O=C(Nc1ncc(Cc2ccccc2)s1)N[C@H](CCc1ccccc1)c1ccccc1 1875336738 LUHLJQUKSFGAAG-XMMPIXPASA-N 427.573 6.230 0 50 IKAA CCc1c(Cl)nc(C)nc1N[C@H]1CC[C@H](NC(=O)C23CC4CC(CC(C4)C2)C3)CC1 1875338337 UMKFMUPUNTWLLX-PQODNNDASA-N 431.024 5.057 0 50 IKAA Cc1cccc([C@H]2CCCCCN2C(=O)C[C@@H](C(N)=O)c2ccc(Cl)cc2Cl)c1 1875346506 GERKJUFGFZUDCW-TZIWHRDSSA-N 433.379 5.405 0 50 IKAA COc1ccc(NS(=O)(=O)c2ccc(NC(=O)Nc3cccc4ccccc34)cc2)cc1 673594 QZQWNRBIKHBPBQ-UHFFFAOYSA-N 447.516 5.293 0 50 IKAA COc1cc(NC(=O)c2ccccc2Br)ccc1NC(=O)c1cccs1 1069637 AAUBXTZVMOLOMK-UHFFFAOYSA-N 431.311 5.024 0 50 IKAA Cc1ccc2nc(-c3ccc(NC(=O)CSc4nc5ccccc5s4)cc3)sc2c1 2086547 BUVYCPYRGYITJU-UHFFFAOYSA-N 447.610 6.612 0 50 IKAA Cc1cc(OCC(=O)c2ccc(Cl)cc2)c2c(C)c(Cc3ccccc3)c(=O)oc2c1 2328682 HQJVDOIDZALYBJ-UHFFFAOYSA-N 432.903 5.916 0 50 IKAA CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)[C@H](C)Oc1ccccc1F 2823387 KMEBZLQKLWUCBH-HNNXBMFYSA-N 427.497 5.445 0 50 IKAA O=C(NC(=S)Nc1ccc(Br)cc1Cl)c1ccc(-c2ccccc2)cc1 2879744 UAFMCMXHEXLCBD-UHFFFAOYSA-N 445.769 5.896 0 50 IKAA O=C(Nc1ccc2oc(-c3ccc(F)cc3Cl)nc2c1)c1cc(Cl)ccc1Cl 2926528 YNAGSBXUMCEZOS-UHFFFAOYSA-N 435.669 6.846 0 50 IKAA CCOc1cc(CNc2ccc(Cl)cc2)ccc1OCC(=O)Nc1cc(C)ccc1C 3105250 IRJMDLGPSAWRLO-UHFFFAOYSA-N 438.955 5.985 0 50 IKAA COc1ccc(CN(Cc2cccnc2)C[C@@H]2CCCN(C3CCCCC3)C2)c(F)c1 11667525 GRYUSYZQBPFXIX-QFIPXVFZSA-N 425.592 5.276 0 50 IKAA Cc1nc2cc(NC(=O)[C@@H]3CC34CCN(Cc3ccc(O)c(Cl)c3)CC4)ccc2s1 11782731 KDSKKFPBFBSYSI-KRWDZBQOSA-N 441.984 5.205 0 50 IKAA Cc1oc(-c2cccs2)nc1CN(C)CC1CCN(CCc2cccc(F)c2)CC1 11817036 VZPYMAANXRKUPN-UHFFFAOYSA-N 427.589 5.237 0 50 IKAA CC1(COc2cccc(CN(C(=O)/C=C/c3ccccc3Cl)C3CCCC3)c2)COC1 12098993 SHPFXODVZRQXOU-BUHFOSPRSA-N 439.983 5.740 0 50 IKAA C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(C(=O)Nc4cccc(Cl)c4Cl)cc3)C(=O)[C@@H]2C1 17988082 VWOOMHRDUWLVNY-UHOFOFEASA-N 431.319 5.171 0 50 IKAA CC1=C(C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)[C@H](c2cccc(Cl)c2)n2ncnc2N1 252517512 KJUBZHQUJNPING-WBHLOVLFSA-N 428.964 5.224 0 50 IKAA CO[C@@H]1C=C2CC[C@H]3[C@@H](CC[C@]4(C)[C@@H]3CC[C@@]4(O)CSc3nccn3C)[C@@]2(C)CC1 253499636 BNOQCYMVNKKTQV-FFBGOSLXSA-N 430.658 5.221 0 50 IKAA Cc1ccc(NC(=O)COC(=O)c2cc(-c3ccncc3)nc3ccccc23)c(Cl)c1 864308496 VPWTWVLCTFNRKB-UHFFFAOYSA-N 431.879 5.054 0 50 IKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CC(C)C)[C@H](c3ccc(O)c(Cl)c3)C2=C1O 888090264 OVXOOFSUAPBUMF-QFIPXVFZSA-N 449.938 5.506 0 50 IKAA Cc1ccc(I)cc1-c1cc(I)ccc1C 953048483 VBRWVADZBWZCMH-UHFFFAOYSA-N 434.058 5.180 0 50 IKAA CCCCCC[C@@](C)(CC)C(=O)N[C@H]1C[C@@H]2CN(c3ncnc4c3SCCC4)C[C@@H]2C1 1875337247 UWLOVQKLXGPZCP-GFTAFNIFSA-N 444.689 5.233 0 50 IKAA Cc1nc(NC(=O)c2ccc(-c3ccccc3OC(F)(F)F)o2)[nH]c1-c1ccccc1 1875391442 HMIOCZJYFRDFSX-UHFFFAOYSA-N 427.382 5.796 0 50 IKAA Cc1ccc(Nc2nc(-c3cccc(N4C(=O)c5ccccc5C4=O)c3)cs2)cc1C 712871 GJYHSQWRUIOLJW-UHFFFAOYSA-N 425.513 5.971 0 50 IKAA COc1ccc(-n2c(SCc3ccc(C)cc3)nc3sc4c(c3c2=O)CCCC4)cc1 1807494 KCUWXGFFJXXFKX-UHFFFAOYSA-N 448.613 5.935 0 50 IKAA CCOc1cc(CN[C@H](C)c2ccccc2)cc(Br)c1OCc1ccccc1 2177969 JBNKFMJUNYELGY-GOSISDBHSA-N 440.381 6.278 0 50 IKAA CCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CC(C)(C)OC3 2183153 SOQHOVFKQPKHFG-UHFFFAOYSA-N 430.595 5.199 0 50 IKAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1csc2c1CC[C@H](C)C2 2807722 FYXXHFHDUMENTJ-AWEZNQCLSA-N 425.575 6.030 0 50 IKAA CC(C)c1ccccc1NC(=O)c1ccccc1NC(=O)c1ccc(Br)cc1 2863005 DWLRVARPOCFBPK-UHFFFAOYSA-N 437.337 6.077 0 50 IKAA Cc1ccccc1C(=O)Nc1sc2c(c1C(=O)N1CCCCC1)CC[C@H](C(C)(C)C)C2 2983884 DHUBEWYHEWPAPH-SFHVURJKSA-N 438.637 6.086 0 50 IKAA COc1ccc(OC)c(COc2ccc(CN(C(=O)c3sccc3C)C3CC3)cc2)c1 14885832 GRJXKJOMWIEVCA-UHFFFAOYSA-N 437.561 5.458 0 50 IKAA Cc1ccccc1Cn1ccc(NC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)n1 20615962 SIUZAJOFTZUJCY-UHFFFAOYSA-N 427.533 5.201 0 50 IKAA C[C@]12CC/C(=N/Nc3cccc(Cl)c3Cl)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@H]12 36185339 HESAJDXBMHQLJH-MQADHLRHSA-N 445.434 7.293 0 50 IKAA biogenic CO[C@@H]1CC[C@@]2(C)[C@@H](CC=C3[C@@H]2[C@H](O)C[C@]2(C)[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]32)C1 257349909 SKYFSJBNMQKIPR-ZKZUIQDFSA-N 428.701 7.036 0 50 IKAA Cc1nc(N2CC(C)(C)C[C@H]2CNC(=O)C[C@@H]2CCCCC2(C)C)c2c(C)csc2n1 1875336778 MMIHNRBENPJJEB-OALUTQOASA-N 442.673 5.636 0 50 IKAA NC(=O)c1ccccc1NC(=O)c1cc(-c2ccc(Cl)cc2Cl)nc2ccccc12 657159 JOPDIGJYIMGYCK-UHFFFAOYSA-N 436.298 5.560 0 50 IKAA COc1ccc(C(=O)c2sc3nc(-c4ccco4)cc(C(F)(F)F)c3c2N)cc1OC 1125845 LGZYLJQCFYMCDC-UHFFFAOYSA-N 448.422 5.406 0 50 IKAA COc1ccc(Cl)cc1C(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)c(C)c1 1165736 NQVBSOFQOMVVGX-UHFFFAOYSA-N 434.879 5.908 0 50 IKAA O=C(Oc1ccc(C2(c3ccc(OC(=O)c4ccco4)cc3)CCCC2)cc1)c1ccco1 3130122 UHWUQPRUDQHDGT-UHFFFAOYSA-N 442.467 6.171 0 50 IKAA CCC(=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 4284411 CCORPVHYPHHRKB-NXUCFJMCSA-N 442.728 8.350 0 50 IKAA biogenic CCCCCC(C)(C)c1ccc(O)c(Sc2cc(C(C)(C)CCCCC)ccc2O)c1 8873331 QOQIBYXBHIHBDQ-UHFFFAOYSA-N 442.709 8.965 0 50 IKAA O=C(C1CCC1)N1CCOc2c(cc(-c3cccc(Cl)c3)cc2OCc2cccnc2)C1 11787602 OJJBSARHQQEHTO-UHFFFAOYSA-N 448.950 5.502 0 50 IKAA COc1ccc(-c2cc(-c3ccccc3)n3ccc4cc(OC)c(OC)cc4c23)cc1OC 12336441 SREZMASOWCYWFO-UHFFFAOYSA-N 439.511 6.461 0 50 IKAA O=C(C1CCC1)N1CCOc2c(cc(-c3csc4ccccc34)cc2O[C@H]2CCOC2)C1 15001614 YKKWTNHLIWOJSZ-FQEVSTJZSA-N 449.572 5.257 0 50 IKAA CCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)c1csc2c1CCCC2 19644147 JKPKJHQYOULVOW-UHFFFAOYSA-N 445.993 6.438 0 50 IKAA Cc1ccc(OC(Oc2ccc(C)cc2)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1 34087579 OPODHSZUKFNLLX-UHFFFAOYSA-N 440.539 7.147 0 50 IKAA COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C=CCC[C@]4(C)[C@@H]3C[C@H](OC(C)=O)[C@@]12C 257349365 NQUGTZBRUBTFLM-OBMMYKFJSA-N 430.629 5.942 0 50 IKAA C[C@]12Cc3cnc4c5ccccc5nn4c3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H]1CC[C@]2(C)O 334161642 FTUGZSWAYIUGKC-OXTJRTFKSA-N 429.608 5.591 0 50 IKAA O=C(Nc1ccc2ccn(Cc3ccc(CO)cc3)c2c1)[C@H]1C[C@@]12CCCc1ccccc12 1875353089 WKHKFLCYOOTDOC-GGXMVOPNSA-N 436.555 5.415 0 50 IKAA COc1ccc(-n2c(SCC(=O)c3cccs3)nnc2-c2ccc(Cl)cc2)cc1 625379 DWUVZXHUKULQRJ-UHFFFAOYSA-N 441.965 5.633 0 50 IKAA c1ccc(C(CCNCC2(c3ccc4c(c3)OCCO4)CCOCC2)c2ccccc2)cc1 2116009 MDPSIKGOAZAWEC-UHFFFAOYSA-N 443.587 5.318 0 50 IKAA biogenic CC(=O)O[C@@H]1C=C2C(Cl)=C[C@H]3[C@@H]4CC[C@](OC(C)=O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 4215415 KSCZWFXQKITHSL-OKCNGXCSSA-N 448.987 5.114 0 50 IKAA biogenic,in-man O=C(Nc1ccc(Cc2ccncc2)cc1)c1cccc(-c2cc3ccccc3oc2=O)c1 9089649 SOXLODWCKXHTAG-UHFFFAOYSA-N 432.479 5.698 0 50 IKAA Clc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4cccs4)=NN23)c(Cl)c1 12194383 KXQDIKVUBAADQW-XLIONFOSSA-N 435.763 6.951 0 50 IKAA CC1(C)[C@H]2CC=C(CCNC3CCN(c4cccc(NC(=O)c5cccnc5)c4)CC3)[C@@H]1C2 14886803 JCDWNHYCDZRUOH-NVQXNPDNSA-N 444.623 5.275 0 50 IKAA COc1ccc(C(=O)[C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc5ccccc5c4)=NN23)cc1 15227319 CIHZVFFCLJEGFN-LSYYVWMOSA-N 434.495 5.601 0 50 IKAA COc1ccc2cc(CN(Cc3ccco3)C(=O)C(C)C)c(N3CCCCCC3)nc2c1 20271109 KAWYULRPPRLYBM-UHFFFAOYSA-N 435.568 5.402 0 50 IKAA O=C(O)[C@H](Cc1ccc2ccccc2c1)C(c1ccccc1)(c1ccccc1)c1ccccc1 25579730 QIEQGBXDGUHFNR-PMERELPUSA-N 442.558 7.118 0 50 IKAA C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C/C(=C\c1cccc(Cl)c1Cl)[C@@H]2O 118916056 WHQRSVDLJNJCEK-WWNUDUFESA-N 449.462 6.751 0 50 IKAA C[Si](C)(c1sc(Cl)c(Cl)c1Cl)c1sc(Cl)c(Cl)c1Cl 169815891 UNLABZOWAULTGZ-UHFFFAOYSA-N 431.096 6.553 0 50 IKAA FC(F)(F)c1cccc([C@@H](NCc2ccc(Cl)cc2Br)c2nnc[nH]2)c1 170594065 GDHARFBQAGXSKF-OAHLLOKOSA-N 445.670 5.119 0 50 IKAA COc1ccc([C@@H]2CC(=O)Oc3c2c(C)cc2oc(=O)cc(-c4ccccc4)c32)c(OC)c1 253411805 PDFOEQRIPWURBO-FQEVSTJZSA-N 442.467 5.227 0 50 IKAA biogenic CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@]45C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)OC(=O)O5 257350484 XTMAJTPGFYBLQI-LKBNUOHGSA-N 440.668 7.708 0 50 IKAA CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](OC(=O)c4ccccc4)CC[C@H]32)C1 1857524670 MCVIVMYFDOKJSH-DUJANATESA-N 438.608 6.186 0 50 IKAA CC(C)(C)c1nc(-c2noc(-c3ccc(CSc4nc5ccccc5s4)cc3)n2)co1 1875352357 CLRXRTRDPKYOME-UHFFFAOYSA-N 448.573 6.591 0 50 IKAA C[C@H](NC(=O)[C@H]1CCCCC12CCC2)c1ccc(Br)cc1Br 2325829903 VUTHFARDMUSSDA-SWLSCSKDSA-N 429.196 5.749 0 50 IKAA Cc1cc(OCc2nc3c4c5c(sc4ncn3n2)CCCC5)c(C(C)C)cc1Cl 659303 WXMAVPNBQYFCFV-UHFFFAOYSA-N 426.973 5.882 0 50 IKAA CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OCC(=O)c3ccccc3)cc12 728019 HQTBUXLAMUINDS-UHFFFAOYSA-N 430.456 5.547 0 50 IKAA biogenic COc1ccc2ccc(OC)c(/C=C3\SC(=O)N(Cc4ccccc4Cl)C3=O)c2c1 1180784 MFHPYBWHPWCHFX-MTJSOVHGSA-N 439.920 5.747 0 50 IKAA O=C(Nc1ccccc1)c1ccc(NC(=O)c2cc(Br)ccc2Cl)cc1 1209879 UEUDADJKFRVYFI-UHFFFAOYSA-N 429.701 5.607 0 50 IKAA COc1cccc(C(=O)N2c3cc(OC)ccc3-c3c(ssc3=S)C2(C)C)c1 1229006 HATNDHQBPDNPME-UHFFFAOYSA-N 429.588 6.119 0 50 IKAA CCOC(=O)c1c(NC(=O)c2sc3ccccc3c2Cl)sc2c1CC[C@H](C)C2 2053566 GUBWRZJUEOANFC-NSHDSACASA-N 433.982 6.170 0 50 IKAA OCCNC[C@H](O)Cn1c(-c2ccccc2)c(-c2ccccc2)c2ccc3ccccc3c21 2083336 RHFCJMMUTRHBRR-DEOSSOPVSA-N 436.555 5.071 0 50 IKAA COc1ccc(-c2nc3cc(NC(=O)c4ccc(Cl)cc4Cl)ccc3o2)cc1Cl 2240442 UHNSPGUHVOWSGC-UHFFFAOYSA-N 447.705 6.716 0 50 IKAA CCc1cc(I)ccc1NC(=O)C(C)(C)Oc1ccc(Cl)cc1 2879580 ODBQQZATICKWAR-UHFFFAOYSA-N 443.712 5.303 0 50 IKAA Cc1ccc(C(C)C)c(OCCOc2cccc(/C=C3\N=C(c4ccccc4)OC3=O)c2)c1 2985449 WUTUECLCACDBMS-BWAHOGKJSA-N 441.527 5.921 0 50 IKAA CCc1cc2c(=O)c(Oc3ccc4ccccc4c3)c(C(F)(F)F)oc2cc1OC(C)=O 3187236 RPLCZEPCTPHDIF-UHFFFAOYSA-N 442.389 6.245 0 50 IKAA CN(Cc1nnc(SCc2ccncc2)n1-c1cccc(Cl)c1)C[C@@H]1CC=CCC1 15004725 FASFSPXPLBGUNO-GOSISDBHSA-N 440.016 5.396 0 50 IKAA COc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)c2ccco2)[C@H]3c2ccc(OC)cc2)cc1 15659069 ZBDBJIKHVGTXCW-RTSKVUABSA-N 442.515 5.734 0 50 IKAA O=C(CSc1nnc(C23CC4CC(CC(C4)C2)C3)o1)c1ccc(Br)cc1 16381856 HDCSXMXYYVYPMK-UHFFFAOYSA-N 433.371 5.275 0 50 IKAA Cc1cc(C)nc(NC2=N[C@@H]3CCCC[C@H]3N2C(=O)Nc2ccc(Cl)c(Cl)c2)n1 17196250 ASRFVHXSSDGGPS-IAGOWNOFSA-N 433.343 5.027 0 50 IKAA COc1ccc(C(=O)CSC2=N/C(=C/c3ccccc3)C(=O)N2c2ccccc2)cc1 19878845 QOALUJKOTUIDMD-CJLVFECKSA-N 428.513 5.055 0 50 IKAA CC1(C)CC[C@@]2(C)CC=C3[C@@]4(C)CC[C@@H]5C(C)(C)[C@@H](O)CC[C@@]5(C)[C@@H]4CC[C@]3(C)[C@H]2C1 169652803 GGGUGZHBAOMSFJ-ZDGVYAGFSA-N 426.729 8.169 0 50 IKAA biogenic COc1ccc(C2=NN(C(=O)C34CC5CC(CC(C5)C3)C4)[C@H](c3cccc(OC)c3)C2)cc1 170615382 BSWJKIYKYYQDIO-RAXRNYJGSA-N 444.575 5.598 0 50 IKAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3C(=O)C[C@@]12C 254714894 YWMXOBLUILSCFX-PUMZUHSJSA-N 446.628 5.345 0 50 IKAA O=C(Nc1ccc(C2(C(=O)O)CCOCC2)cc1)OCC1c2ccccc2-c2ccccc21 1857779636 SDTAURSDCFBQFT-UHFFFAOYSA-N 443.499 5.180 0 50 IKAA O=C(Nc1ccc(NC(=O)c2cccc3ccccc23)cc1)c1cccc(C(F)(F)F)c1 1184346 WWHYHASWYJKHLV-UHFFFAOYSA-N 434.417 6.363 0 50 IKAA Cc1cc(OCc2nc(Cc3ccc(Cl)cc3Cl)no2)ccc1Br 1185536 WTCUDXBYMZYONE-UHFFFAOYSA-N 428.113 5.617 0 50 IKAA CCOc1ccc(-c2cc(C(=O)Nc3cc(Cl)ccc3Cl)c3ccccc3n2)cc1 2737445 DRFPIDCYAQBTCU-UHFFFAOYSA-N 437.326 6.860 0 50 IKAA COC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)Cc1ccc(F)cc1 2763906 BGRZRYHLVZSAEM-UHFFFAOYSA-N 448.313 5.285 0 50 IKAA Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccccc1F)N(Cc1ccccc1Cl)C3=O 2859623 PXQIRZHPGKEDHZ-QFIPXVFZSA-N 433.866 5.639 0 50 IKAA Brc1ccc(OCc2ccccc2)c(-c2nnc3ccc4ccccc4n23)c1 2967364 TXMZSHISRYVKPK-UHFFFAOYSA-N 430.305 5.891 0 50 IKAA COc1cc(C(=O)Nc2cccc(Cl)c2Cl)ccc1OCc1ccc(Cl)cc1 2968998 HJNAYHLINUSSIT-UHFFFAOYSA-N 436.722 6.487 0 50 IKAA O=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)c1sc2ccccc2c1Cl 2999727 OVHZNVNDCGDZET-UHFFFAOYSA-N 426.324 6.691 0 50 IKAA CCN(c1ccc2ccccc2c1)[C@H](NC(=O)/C=C/c1ccccc1)C(Cl)(Cl)Cl 3034894 OUGIKJIJGQNZKU-GLBTYYSXSA-N 447.793 6.192 0 50 IKAA C[C@H](Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)coc2c1)C(=O)OC1CCCCC1 4289772 VFJBVONYRVCFGH-HNNXBMFYSA-N 426.896 5.757 0 50 IKAA biogenic CC(=O)c1ccccc1-c1ccc2c(c1)C[C@H](CNC(=O)Cc1c(C)[nH]c3ccccc13)O2 11881415 AUBICPMFTARKFW-OAQYLSRUSA-N 438.527 5.008 0 50 IKAA COc1ccc(-c2nc3cc(F)ccc3cc2CN(C(=O)c2sccc2C)C2CC2)cc1 12246721 UGKCTSBKGWGRNB-UHFFFAOYSA-N 446.547 6.224 0 50 IKAA COc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2cnc(SC)nc2)cc1C 12584872 YGAKHPBJFCMUGX-XMMPIXPASA-N 430.577 5.145 0 50 IKAA Cc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)N2[C@@H](C)CCC[C@H]2C)cc1C 13163081 MXHBKSZPZHYULX-OYRHEFFESA-N 448.636 5.357 0 50 IKAA C[C@]1(c2ccc(Br)cc2)Oc2ccccc2[C@H]2CC(c3cccs3)=NN21 13616563 SZRPHRMARURVQT-WIYYLYMNSA-N 425.351 5.927 0 50 IKAA Cc1cccc(-c2csc(NC(=O)[C@@H]3CCCC[C@H]3C(=O)O)c2C(=O)OC(C)C)c1 17096557 JYCFGVYOILNBGY-IAGOWNOFSA-N 429.538 5.118 0 50 IKAA COC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 253532897 FDKJNVMJOZNFQP-NKZZTDCESA-N 430.629 6.086 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@]4(C)[C@@H](CC[C@@H]4[C@H](C)CC[C@H](C)C(C)C)C3=CC[C@@H]2C1 257357633 PDHBBLKLYCTOIR-GJIKOBPGSA-N 442.728 8.206 0 50 IKAA O=C(O)[C@@H]1CS[C@H](c2cccs2)N1C(=O)OCC1c2ccccc2-c2ccccc21 725241076 VQUFPRMRSAMXHN-PZJWPPBQSA-N 437.542 5.198 0 50 IKAA COc1ccccc1[C@H](NC(=O)c1cnoc1Cc1ccccc1)c1ccccc1Cl 2325825509 SHHBQTBEZYIHFW-XMMPIXPASA-N 432.907 5.447 0 50 IKAA CSc1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2ccc(C)cc2)N2NC=NC2=N3)cc1 635897 BCCLDKHKGGZOJH-DQEYMECFSA-N 438.556 5.521 0 50 IKAA CCOc1cc(C(=O)Nc2cccc(-c3nc4ncccc4o3)c2)cc(OCC)c1OCC 651633 DMFPBTRBYJINLR-UHFFFAOYSA-N 447.491 5.338 0 50 IKAA O=C(Nc1cc(Cl)ccc1O)c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1 728185 KSCQJOIIEBQEJI-UHFFFAOYSA-N 440.890 5.675 0 50 IKAA CC[C@H](Oc1ccccc1)C(=O)Nc1ccc(C)cc1NC(=O)[C@@H](CC)Oc1ccccc1 1115178 FNDNFNGDOOWAOK-LOSJGSFVSA-N 446.547 5.587 0 50 IKAA COC(=O)CN1C(c2ccccc2)=Nc2ccc(Br)cc2[C@@H]1c1ccccc1 2070287 RSJCKHZEGPQSEV-QFIPXVFZSA-N 435.321 5.105 0 50 IKAA CCCOc1ccc2ccccc2c1[C@@H]1Nc2ccccc2-c2nnc(SC)nc2O1 2822023 LCNCGMAORMKODE-JOCHJYFZSA-N 430.533 5.706 0 50 IKAA CCOc1ccc(-c2nc(N(C(=O)Cc3ccccc3)c3ccccc3F)sc2C)cc1 2839712 SQXFBAVZGRAYOD-UHFFFAOYSA-N 446.547 6.564 0 50 IKAA O=C(C[C@@H](c1ccc(Cl)cc1Cl)[C@@H]1CCCCCCC1=O)c1cccc(Cl)c1 4531625 JNXAWFVKNDYXBE-PMACEKPBSA-N 437.794 7.543 0 50 IKAA Cc1ccc(COC(=O)c2[nH]c3c(c2C)C(=O)C[C@@H](c2ccc(C(C)(C)C)cc2)C3)cc1 4911262 OCLBMBQQLXXEGH-NRFANRHFSA-N 429.560 6.199 0 50 IKAA CC1(C)C[C@H]([C@H](CCN(Cc2ccccc2)C(=O)c2ccco2)c2ccc(F)cc2)CCO1 8687483 ZPUAFDXIOKZSHO-ILBGXUMGSA-N 449.566 6.440 0 50 IKAA Cc1ccccc1CN1CCC(CN(Cc2cccnc2)C(=O)c2cc(F)cc(F)c2)CC1 11820803 ZDZKMJDAVREGIX-UHFFFAOYSA-N 449.545 5.223 0 50 IKAA Cc1ccc(C)c(OCC(=O)Nc2ncc(Cc3ccc(Br)cc3)s2)c1 12273890 IWKUWVPQWQUYKF-UHFFFAOYSA-N 431.355 5.131 0 50 IKAA Cc1nn(C(C)C)c2nc(C3CC3)cc(C(=O)N(Cc3ccccc3)Cc3ccccc3)c12 13961355 ZBWIOBCLSLRADG-UHFFFAOYSA-N 438.575 6.041 0 50 IKAA CCOc1cc(C(=O)NC(=S)Nc2ccccc2[C@H](C)CC)cc(OCC)c1OCC 16426448 FABWLPUHVFYVBC-MRXNPFEDSA-N 444.597 5.523 0 50 IKAA CCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1cc2cccc(OC)c2nc1Cl 170612468 NJKISKNHCYQWMP-SFHVURJKSA-N 428.319 5.638 0 50 IKAA Cc1ccc(-c2noc(-c3ccccc3NC(=O)[C@H]3[C@H](C=C(Cl)Cl)C3(C)C)n2)cc1 1775975016 BCIPVICRZTVNFA-QFBILLFUSA-N 442.346 6.242 0 50 IKAA O=C(NC(=S)Nc1ccc2oc(-c3ccc(Cl)cc3)nc2c1)c1ccccc1Cl 2245411 LQGKXCONNOXIBI-UHFFFAOYSA-N 442.327 5.928 0 50 IKAA CCCCc1ccc(NCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)cc1 2789322 QZSIUFAXTHQDMI-UHFFFAOYSA-N 444.398 5.966 0 50 IKAA CCOC(=O)c1ccc(NC(=S)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1 2852729 WWBMMAPRSHLAFY-UHFFFAOYSA-N 447.585 6.257 0 50 IKAA CCCCSc1nnc2c(n1)O[C@@H](c1cccc(OCC)c1OC)Nc1ccccc1-2 2882693 URQIYHKKFWVGBI-NRFANRHFSA-N 438.553 5.341 0 50 IKAA CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(-c4ccccc4)cc3)C(=O)[C@H]12 2956437 IJAAEBPVNRLUHP-AXLDUSBXSA-N 441.530 5.924 0 50 IKAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3ccccc3)ccc2Cl)c(C)c1 6796329 CQWPJOUMPCXWBI-QGZVFWFLSA-N 442.968 5.249 0 50 IKAA CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(C)cc2)N=C(Nc2nc3ccccc3o2)N1 8682813 UANBWLBZOCDPAT-QHCPKHFHSA-N 437.503 5.161 0 50 IKAA Cc1ccc(-c2[nH]c(-c3ccc(Cl)cc3)nc2SCC(=O)NC[C@@H]2CCCO2)cc1 8683341 XXUHWZPUSQIHCR-IBGZPJMESA-N 441.984 5.093 0 50 IKAA Cc1ccccc1-c1cccc(CN2CCOc3ccc([C@@H](O)c4cccnc4)cc3C2)c1 11838962 FHZFIRMRJXHDBV-GDLZYMKVSA-N 436.555 5.533 0 50 IKAA Cc1nc2cc(OCc3cc(C(=O)N(C)[C@@H]4CCCc5ccccc54)no3)ccc2s1 11932762 UMRFRHZXTODTJD-JOCHJYFZSA-N 433.533 5.321 0 50 IKAA O=C(CCC1CCN(C(=O)c2cc3ccccc3o2)CC1)Nc1ccc(F)c(Cl)c1 12057889 ROLPWAWXEPKHRP-UHFFFAOYSA-N 428.891 5.496 0 50 IKAA COc1cc(OC)c(NC(=O)Nc2c(C)nn(Cc3ccccc3Cl)c2C)cc1Cl 13331631 GVTVLJBFEDNAQE-UHFFFAOYSA-N 449.338 5.516 0 50 IKAA O=C(Nc1nc(CC23CC4CC(CC(C4)C2)C3)cs1)C(c1ccccc1)c1ccccc1 15659189 IKMCAVJOHCOJNL-UHFFFAOYSA-N 442.628 6.673 0 50 IKAA CC[C@H]1CCc2c(sc(NC(=O)CCCC(=O)O)c2C(=O)Nc2ccc(Cl)cc2)C1 19648385 UEYUZGGSROXKLD-ZDUSSCGKSA-N 448.972 5.362 0 50 IKAA Cc1ccc(C)c(-c2nc3ccccc3c(C(=O)N3CCN(Cc4ccccc4)CC3)c2C)c1 20357317 BNDMYOLSAFJZGO-UHFFFAOYSA-N 449.598 5.785 0 50 IKAA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(Cl)cc2)C(=O)N1c1ccccc1Cl 135632258 GCKILJIWMZTSLR-PCCBWWKXSA-N 439.298 5.045 0 50 IKAA CCCc1cc(=O)n(CC(=O)Nc2ccc(C)cc2Cl)c(-c2ccc(Cl)cc2)n1 169760391 LCNJMLYVJAIRPR-UHFFFAOYSA-N 430.335 5.117 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC=C3C4=CC[C@@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@H]32)C1 257349091 LKBQYPDBPYLWJW-NSNMAPFWSA-N 426.685 7.880 0 50 IKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]4[C@H]3CC[C@@]2(O)C1 257350402 XGBHFLNWQIPOQW-ZHDLDPCXSA-N 446.716 7.154 0 50 IKAA O=C(Nc1nnc(-c2ncc(C(F)(F)F)cc2Cl)s1)Nc1ccccc1Cl 261495010 HBIOYCUNBGTUJN-UHFFFAOYSA-N 434.230 5.570 0 50 IKAA O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccc(-c2nnc(S)n2-c2ccccc2)cc1 334162911 GYWSYJBXJLFRKX-UHFFFAOYSA-N 444.604 5.768 0 50 IKAA CC1(C)CCCN(C(=O)N[C@@H](c2ccc(Cl)cc2)c2cccc(S(C)(=O)=O)c2)CC1 466282316 BXHSKHIXXGCQGP-NRFANRHFSA-N 449.016 5.055 0 50 IKAA COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)N([C@H]1CCc3ccccc3C1)CC2 584904349 GCHICBJQVBZXBS-WNCULLNHSA-N 433.979 5.862 0 50 IKAA CCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(C)cc1 648831 BLDLCZMNSZSBBT-UHFFFAOYSA-N 443.576 5.239 0 50 IKAA O=C(c1ccc(COc2ccc3ccccc3c2)o1)N(Cc1ccccc1)Cc1ccccc1 2752586 CFNBWYXKGKNKHM-UHFFFAOYSA-N 447.534 6.854 0 50 IKAA Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(Br)cc3C(C)C)o2)cc1 2840976 PIPUMYPNDYRVNB-UHFFFAOYSA-N 446.370 5.662 0 50 IKAA CCCOc1ccc2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C(F)(F)F)oc2c1C 2905757 JBXOKDXEMBSBNI-UHFFFAOYSA-N 428.410 5.762 0 50 IKAA Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)c1ccc(-c2cccc(Cl)c2)o1 6432687 CSLOQIJJPZNTNR-UHFFFAOYSA-N 429.863 6.364 0 50 IKAA O=C(Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1cc2ccccc2o1 8682307 HXCRBOLLXGIYCU-UHFFFAOYSA-N 449.260 5.961 0 50 IKAA CC(C)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2cccc(Cl)c2)[C@@H]1c1cccs1 9432916 QJLGPRAQDNVALU-VXKWHMMOSA-N 438.980 5.977 0 50 IKAA CN(C[C@@H]1CCCN(CCc2cccc(C(F)(F)F)c2)C1)C(=O)c1ccc(F)cc1F 12431333 QSEVFXAUNZZTSA-KRWDZBQOSA-N 440.456 5.010 0 50 IKAA O[C@H](c1ccc2c(c1)CN(Cc1cccnc1)CCO2)C(c1ccccc1)c1ccccc1 14991428 GJDNROXVPRTSEQ-GDLZYMKVSA-N 436.555 5.342 0 50 IKAA CCc1c(C)sc(NC(=O)[C@H]2CC(C)=C(C)C[C@H]2C(=O)O)c1C(=O)Nc1ccccc1 19632204 JJCSVAKUYADSHP-RBUKOAKNSA-N 440.565 5.257 0 50 IKAA Clc1ccccc1[C@H]1Oc2ccccc2C2=C1[C@@H](c1ccccc1Cl)N1NC=NC1=N2 19799277 ZQUHRYQPJMGUNJ-DHIUTWEWSA-N 447.325 5.798 0 50 IKAA CC1(C)CC(=O)C(C(c2ccc(-c3ccccc3)o2)C2C(=O)CC(C)(C)CC2=O)C(=O)C1 100741840 SIHZBNSRXSBHMK-UHFFFAOYSA-N 434.532 5.179 0 50 IKAA C[C@@H]([C]1[CH][CH][CH][C]1P(C1CCCCC1)C1CCCCC1)P(C(C)(C)C)C(C)(C)C 103611065 DBQFVTUUCFCJBO-NRFANRHFSA-N 433.621 9.334 0 50 IKAA COc1ccc(C2=NN3[C@H](c4cccnc4)Oc4ccc(Br)cc4[C@H]3C2)cc1 245238702 ZEXFRMAJXWTNFE-IRLDBZIGSA-N 436.309 5.095 0 50 IKAA C[C@@H](NC(=O)[C@H]1CCCCC12CCC2)c1ccc(Br)cc1Br 2325829902 VUTHFARDMUSSDA-IUODEOHRSA-N 429.196 5.749 0 50 IKAA NC(=O)[C@@H](OC(=O)c1cn(-c2ccccc2)nc1-c1cccc2ccccc12)c1ccccc1 2325862025 GNWBXYUGUMFYJD-SANMLTNESA-N 447.494 5.076 0 50 IKAA COC(=O)c1c(C)[nH]c(C(=O)CSc2ncnc3scc(-c4ccccc4)c23)c1C 947699 LUPBEDPHMXTRGO-UHFFFAOYSA-N 437.546 5.065 0 50 IKAA O=C(COc1ccc(Cl)cc1Cl)Nc1nc2ccc(Br)cc2s1 1116829 INXNGSMXGQCLSX-UHFFFAOYSA-N 432.126 5.383 0 50 IKAA Cc1cc(C)cc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2CC(C)C)c1 1144893 RQNBUXLYCHFOJL-UHFFFAOYSA-N 428.989 5.602 0 50 IKAA Cc1cccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2)c1C 1145069 FMGRNRUYMUYUAG-UHFFFAOYSA-N 432.524 5.421 0 50 IKAA CC1CCN(C(=O)c2c(NC(=O)c3ccco3)sc3c2CC[C@@H](C(C)(C)C)C3)CC1 1173064 MOQNCQXNUAUYPN-MRXNPFEDSA-N 428.598 5.617 0 50 IKAA Cc1ccc2nc(NC(=O)c3cc(-c4ccc(Cl)s4)nc4ccccc34)sc2c1 2081956 DQXKEHOVXPBNBL-UHFFFAOYSA-N 435.961 6.787 0 50 IKAA O=C(Cn1cnc2cc(Cl)ccc2c1=O)Nc1cc(Cl)ccc1Oc1ccccc1 2529404 WNWIXRBLFOBLQU-UHFFFAOYSA-N 440.286 5.134 0 50 IKAA COc1ccc(CN2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@@H]2c2ccccc2F)cc1 2859359 YBXFXDYQAPSUQP-DEOSSOPVSA-N 443.474 5.303 0 50 IKAA Cc1ccc(NC(=O)c2c(NC(=O)C(F)(F)F)sc(-c3ccccc3)c2C)c(C)c1 8861173 KZUZKGPJDSMKHJ-UHFFFAOYSA-N 432.467 6.093 0 50 IKAA Cn1cc(CN2CCC(OCc3cccnc3)CC2)c(-c2ccc(C3CCCCC3)cc2)n1 11936894 RQIHETNOTRIYES-UHFFFAOYSA-N 444.623 5.711 0 50 IKAA CC(=O)Oc1ccc(/C=C/c2ccc3cccc(OC(C)=O)c3n2)cc1Br 12380049 CTHIDSYEPYQMOT-RMKNXTFCSA-N 426.266 5.018 0 50 IKAA Cc1onc(C(=O)Nc2ccccc2C(F)(F)F)c1COc1cccc(C(F)(F)F)c1 13640942 NIGYKNOBYJRTLS-UHFFFAOYSA-N 444.331 5.852 0 50 IKAA CCc1ccc(CN2CCC(C(=O)N(CCc3ccccc3)Cc3ccccc3)CC2)cc1 13899272 WUFDFJVEIYMJFZ-UHFFFAOYSA-N 440.631 5.733 0 50 IKAA O=C(CSc1nc2c(c(C(F)(F)F)n1)CCCC2)c1ccc(Br)cc1 14137220 CQAFXUIJKUYKNN-UHFFFAOYSA-N 431.277 5.112 0 50 IKAA COc1ccc(Cl)cc1NC(=O)CC[C@H]1CCCN(Cc2cccc(C(C)=O)c2)C1 15070487 AFWCYYWXXRTLNY-GOSISDBHSA-N 428.960 5.182 0 50 IKAA O=C(N1CCC(n2c(C3CCC3)nc3cccnc32)CC1)C1(c2ccc(Cl)cc2)CCC1 15071042 UZACVNYAVSMNHR-UHFFFAOYSA-N 448.998 5.638 0 50 IKAA CC(=O)[C@@]12O[C@](C)(c3ccccc3)O[C@@H]1C[C@@H]1[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 15449337 AHBKIEXBQNRDNL-OMSQBFNRSA-N 448.603 5.744 0 50 IKAA CCCCC(=O)N[C@@H](NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl 15777209 DNGYSHANQPQRCV-INIZCTEOSA-N 432.804 5.129 0 50 IKAA CCCn1c(C)nnc1SCC(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1 17101631 QQGPHKUINNUJRP-UHFFFAOYSA-N 437.594 5.312 0 50 IKAA Cc1cccc(OCCOc2ccc(-c3nc4sc5c(c4c(=O)[nH]3)CCCC5)cc2)c1 18106770 OZFUFDSDCYSFPF-UHFFFAOYSA-N 432.545 5.297 0 50 IKAA Clc1cc(Cl)c2c(c1)[C@H]1CC(c3ccccc3)=NN1[C@@H](c1ccccc1Cl)O2 19799411 MBMDJBFJGOBUQY-IFMALSPDSA-N 429.734 6.889 0 50 IKAA CCOc1ccccc1CN1CCOc2c(O)cc(-c3nc4ccccc4s3)cc2C1 55131273 PQMRTKOUMVCJQL-UHFFFAOYSA-N 432.545 5.462 0 50 IKAA COc1cccc([C@@]2(C)CCN(CCC=C(c3ccc(F)cc3)c3ccc(F)cc3)C2)c1 96027705 VLVGEWFINOURNZ-NDEPHWFRSA-N 433.542 6.459 0 50 IKAA C[C@@H]1CCCCN1C(=O)c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@@H]2C(F)(F)F 101191920 HXFMAPRWVFBYGN-NTZNESFSSA-N 432.899 5.273 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@H]3[C@H]2CC(=O)[C@]2(C)[C@H]([C@H](C)CCC(=O)O)CC[C@H]32)C1 257346958 HZNDGGABZZJKNK-YNTRUKHNSA-N 432.601 5.257 0 50 IKAA CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3C(=O)C[C@@]12C 257347818 VHWDKHQGPSRJLD-VXHUOEERSA-N 436.592 5.639 0 50 IKAA CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@@H]4[C@H]3CC[C@H]2C1 257359303 ZLILDNLHVMTMDV-XFBBWHBTSA-N 442.728 8.206 0 50 IKAA CC(C)CCc1ccc(S(=O)(=O)NC(c2ccc(F)cc2)c2ccc(F)cc2)cc1 1875343224 UOSHGSFJGHSKAL-UHFFFAOYSA-N 429.532 5.621 0 50 IKAA Cc1cc(O)c(NC(=S)NC(=O)c2cccc3c(Br)cccc23)cc1C 1182535 KVYINHYHMYTNEC-UHFFFAOYSA-N 429.339 5.052 0 50 IKAA Cc1ccc(C(=O)N/C(=C/c2ccccc2)C(=O)Nc2ccc(Br)cc2)cc1 1232206 DHXHUFYDHCARMH-RCCKNPSSSA-N 435.321 5.167 0 50 IKAA O=C(Nc1cccc2ccccc12)[C@H]1CC=CC[C@H]1C(=O)OCC(Cl)=C(Cl)Cl 1233720 SNUNBNUHYOFGIT-JKSUJKDBSA-N 438.738 5.789 0 50 IKAA O=C1N(Cc2ccccc2)c2ccccc2[C@@]12Oc1ccccc1[C@@H]1CC(c3ccco3)=NN12 1265002 DQEZCGWQXTUPQG-RBJSKKJNSA-N 447.494 5.223 0 50 IKAA CCOC(=O)c1cc(C(=O)Nc2cccc(C(F)(F)F)c2)n2ccc3ccccc3c12 2529518 HMNKMHOUDGGKTR-UHFFFAOYSA-N 426.394 5.540 0 50 IKAA COc1ccc(-c2csc(Cc3nc(-c4cc5ccccc5oc4=O)cs3)n2)cc1 2700413 ZXAOADSKEWQMAW-UHFFFAOYSA-N 432.526 5.639 0 50 IKAA CC(C)(C)c1ccc(OCC(=O)Nc2ccccc2C(F)(F)F)c(Br)c1 2846986 IWTVLZUXKHYZGT-UHFFFAOYSA-N 430.264 5.783 0 50 IKAA O=C(N[C@H](Sc1ccccc1)C(Cl)(Cl)Cl)c1ccc(Br)cc1 2923654 FIJVDFVBLZYGNV-CQSZACIVSA-N 439.589 5.668 0 50 IKAA CC(C)C(=O)N1c2ccccc2[C@@H](N(C(=O)c2ccc(F)cc2)c2ccccc2)C[C@@H]1C 8817411 NESFTUWYFPCXLD-DFBJGRDBSA-N 430.523 5.995 0 50 IKAA O=C1N/C(=C/c2ccccc2OCc2ccc(Cl)c(Cl)c2)C(=O)N1c1ccccc1 9260710 GLYPLOLDXHSYTI-DEDYPNTBSA-N 439.298 5.670 0 50 IKAA COc1cc(NC(=O)CC23CC4CC(CC(C4)C2)C3)ccc1-c1cc2ccccc2oc1=O 12861251 XTTRPGGRMJMLRL-UHFFFAOYSA-N 443.543 6.014 0 50 IKAA O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(-c2ccc(Cl)cc2Cl)o1 13152804 LAUOUSAZTZOGMR-UHFFFAOYSA-N 431.319 5.338 0 50 IKAA Cc1ccc2[nH]cc(CCNC(=O)c3cnn4c(C(F)F)cc(-c5ccccc5)nc34)c2c1 13961469 GFWMGBFPIPQMIC-UHFFFAOYSA-N 445.473 5.096 0 50 IKAA Cc1ccc(NC(=O)Nc2ccc(Nc3ccc(-n4nc(C)c(C)c4C)nn3)cc2)cc1F 72115739 VFNZEKLPSMDOJR-UHFFFAOYSA-N 445.502 5.423 0 50 IKAA CC(=O)N1N=C(c2cccc(C)c2)C[C@@H]1c1cn(-c2ccccc2)nc1-c1ccsc1 170614228 NGKRKGAYUAWVBN-XMMPIXPASA-N 426.545 5.607 0 50 IKAA COC(=O)CN1C(c2cccc(Cl)c2)=Nc2cc(Cl)ccc2[C@H]1c1ccccc1 225506697 WRSMDSCXWRRHGS-JOCHJYFZSA-N 425.315 5.650 0 50 IKAA Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cccc5ccccc45)[C@H]3C2=O)cc1C 239296804 DJOYRLBCLJOQFF-ZONZVBGPSA-N 448.522 5.508 0 50 IKAA CC(C)(C(=O)OCc1csc(-c2ccc3c(c2)OCO3)n1)c1ccc2ccccc2c1 2325852880 XAFWUFUIFJPRPY-UHFFFAOYSA-N 431.513 5.713 0 50 IKAA Cc1ccc(C(=O)NC2CCC(CC3CCC(NC(=O)c4ccc(C)o4)CC3)CC2)o1 656459 LHOQHXSJMDROGU-UHFFFAOYSA-N 426.557 5.157 0 50 IKAA CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1-c1ccccc1F 1051475 MBRSNOFPOODCCZ-UHFFFAOYSA-N 425.316 5.142 0 50 IKAA O=C(c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccccc1)N2)N1CCCc2ccccc21 1213005 AWVSYPBCFRZYQT-YLJYHZDGSA-N 426.442 5.136 0 50 IKAA Cc1ccc2c(c1Br)[C@@](O)(CC(=O)c1ccc(C3CCCCC3)cc1)C(=O)N2 1425410 ALHRVZPUXLEDRB-QHCPKHFHSA-N 442.353 5.218 0 50 IKAA Cc1sc2nc(SCc3cccc4ccccc34)n(-c3ccccc3)c(=O)c2c1C 2680167 BQBQBOWFYQOVRP-UHFFFAOYSA-N 428.582 6.510 0 50 IKAA O=C(Oc1ccccc1)c1ccccc1OCc1ccc(S(=O)(=O)c2ccccc2)cc1 2844388 FFQSUBDUIVRKGK-UHFFFAOYSA-N 444.508 5.318 0 50 IKAA Cc1ccc(-c2cc(C(=O)N3CCc4ccccc43)c3cc(Br)ccc3n2)o1 2867794 COZMVPCTNHIIJX-UHFFFAOYSA-N 433.305 5.769 0 50 IKAA Cc1ccc(NC(=O)c2cc(-c3cccnc3)nc3ccc(Cl)cc23)c(OC(F)F)c1 6431172 HUSKUGQDZYCPJI-UHFFFAOYSA-N 439.849 6.112 0 50 IKAA CCCCOc1ccc(C2=Nc3cc(Br)ccc3NC(c3ccncc3)=N2)cc1 8613123 HCMXMPDSEDOORC-UHFFFAOYSA-N 449.352 5.974 0 50 IKAA COc1ccc(C(=O)N2CCC[C@@H](C(=O)c3ccc(-c4ccccc4)c(F)c3)C2)cc1OC 12836709 RTVSMBHAJQVXDN-OAQYLSRUSA-N 447.506 5.245 0 50 IKAA COc1cc(C(c2cn(C)c3ccccc23)c2cn(C)c3ccccc23)cc(OC)c1O 15016665 GALJJOLXTLAHBR-UHFFFAOYSA-N 426.516 5.573 0 50 IKAA Cc1ccc(NC(=O)c2cc(N3C(=O)c4ccccc4C3=O)ccc2N2CCCCC2)cc1 16214278 VGCGZTKDGIWZPW-UHFFFAOYSA-N 439.515 5.038 0 50 IKAA C[C@@H]1CC[C@H]2[C@H](C)[C@@H]3[C@@H](C[C@@H]4[C@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@@H]5CC[C@]34C)OCN2C1 253594903 GRMUAQMHJKQVFL-LUAJDXSXSA-N 427.673 5.629 0 50 IKAA O=Cc1ccc(C(=C(c2ccc(C=O)cc2)c2ccc(C=O)cc2)c2ccc(C=O)cc2)cc1 1848350155 UKOWOFJKLANHAG-UHFFFAOYSA-N 444.486 5.944 0 50 IKAA COc1ccc(Cc2nc(C3CC4(CC4)C3)n(-c3ccc(C(F)(F)F)cc3)n2)cc1F 1875349455 XUENARYFIJTZCF-UHFFFAOYSA-N 431.433 5.682 0 50 IKAA CCCC[C@@H](CC)c1cc(NS(=O)(=O)c2c(C)cc(Br)cc2C)n[nH]1 2325842404 XGLRPNGQAXKDRQ-CQSZACIVSA-N 428.396 5.274 0 50 IKAA COc1ccc(-c2nc3c4c(-c5ccccc5)c(-c5ccccc5)oc4ncn3n2)cc1OC 846145 BLSNJWHIIVSBRM-UHFFFAOYSA-N 448.482 5.889 0 50 IKAA Cc1cc(OCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)ccc1Cl 943894 ZRBQPCLSYORFQR-UHFFFAOYSA-N 437.746 5.552 0 50 IKAA CC1(C)[C@]2(C)CC[C@@]1(C(=O)Nc1ccccc1Br)c1nc3ccccc3nc12 1020365 ANFFCZSIBRJIPI-PKTZIBPZSA-N 436.353 5.360 0 50 IKAA O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1cccc(NC(=O)c2ccccc2)c1 1182628 QMFBVEYOCBUAIC-SDNWHVSQSA-N 435.936 5.119 0 50 IKAA CC(C)(C)c1cc(C(=O)c2nc3ccccc3n2Cc2ccccc2)cc(C(C)(C)C)c1O 2899570 ZLRUDOCONCABJZ-UHFFFAOYSA-N 440.587 6.616 0 50 IKAA Cc1cc(Cl)ccc1OCC(=O)Nc1cc(-c2nc3ccccc3s2)ccc1Cl 2982495 ARBBULRIUFMCEI-UHFFFAOYSA-N 443.355 6.596 0 50 IKAA COc1ccc(Br)cc1/C=C\C(=O)Nc1cc(C(F)(F)F)ccc1Cl 6645380 NYMMJKUANJDDBQ-UQCOIBPSSA-N 434.639 5.782 0 50 IKAA Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4cc5ccccc5o4)cc3O)oc2c1 14270159 HUHQNZJDAREIPA-UHFFFAOYSA-N 443.484 5.382 0 50 IKAA Cc1cccc(-c2cnc(C)nc2[C@@H]2CCCN(C(=O)c3ccccc3C(F)(F)F)C2)c1 14881917 GSEORQAOEQXREG-LJQANCHMSA-N 439.481 5.799 0 50 IKAA Cc1ncc(-c2ccc(F)cc2)c([C@H]2CCCN(C3CCN(Cc4ccccc4)CC3)C2)n1 14989685 WWOLLDFVGFLJIQ-DEOSSOPVSA-N 444.598 5.435 0 50 IKAA CCOc1ccc(N(Cc2cc3cc(C)ccc3[nH]c2=O)C(=O)c2ccccc2OC)cc1 17137709 CUCVDSLXHDSRHV-UHFFFAOYSA-N 442.515 5.091 0 50 IKAA COc1cccc([C@@H](c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)N2CCOCC2)c1OC 19773198 LYGZCJMJAKLHKI-HSZRJFAPSA-N 441.612 5.426 0 50 IKAA COc1cc(F)ccc1CN(Cc1cccnc1)C[C@H]1CCCN(C2CCCCC2)C1 67678545 MKSIZNRIBRDXJJ-JOCHJYFZSA-N 425.592 5.276 0 50 IKAA COc1cccc2cc([C@H]3CC(c4ccccc4)=NN3C(=O)c3ccccc3)c(Cl)nc12 170612466 LPXWYUFPLGZQLP-JOCHJYFZSA-N 441.918 5.888 0 50 IKAA CCOc1ccc(C2=NN3[C@@H](C2)c2cccc(OC)c2O[C@H]3c2ccc(F)c(F)c2)cc1 248177550 BDXPVCDDWVGIKZ-DHLKQENFSA-N 436.458 5.614 0 50 IKAA COc1ccc([C@H]2CC(=O)Oc3c2c(C)cc2oc(=O)cc(-c4ccccc4)c32)c(OC)c1 253411807 PDFOEQRIPWURBO-HXUWFJFHSA-N 442.467 5.227 0 50 IKAA biogenic CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3C=C(C)C4=C[C@@H](OC(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 253499807 NZDFRHCQINXFLI-OLOPIHCLSA-N 428.613 5.800 0 50 IKAA biogenic COc1ccc(-c2noc(-c3ccccc3NC(=O)[C@H]3C[C@@H]3c3ccc(Cl)cc3)n2)cc1 1857799021 KFMTWHCBAHKKFT-RTWAWAEBSA-N 445.906 5.808 0 50 IKAA Cc1ccc2c(c1C)OCC[C@@H]2NC(=O)NC[C@@H]1CC2c3ccccc3C1c1ccccc12 1875352298 AUHCDDNPOZGXTI-VTYSOZAUSA-N 438.571 5.724 0 50 IKAA CCOC(=O)c1c(-c2cccs2)csc1NC(=O)c1ccc(Br)cc1 704127 MPDFEBGUTDPTCY-UHFFFAOYSA-N 436.352 5.668 0 50 IKAA CCOC(=O)COc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(C(F)(F)F)oc2c1 947036 JDYQPRQMWZFACJ-UHFFFAOYSA-N 426.774 5.074 0 50 IKAA biogenic Cc1c(Cl)cccc1N1C[C@@H](C(=O)Nc2ccc(Br)cc2Cl)CC1=O 1072499 WRSCEFIISWFXRU-NSHDSACASA-N 442.140 5.056 0 50 IKAA O=C(Nc1ccc(O)c(-c2nc3ccccc3o2)c1)c1cc(Br)ccc1Cl 1209799 XOEWENJUJROPAT-UHFFFAOYSA-N 443.684 5.869 0 50 IKAA O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(-c2ccccc2)cc1 2843972 KSDOCVIMBMNIJN-UHFFFAOYSA-N 434.870 6.153 0 50 IKAA Cc1ccc(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)c(C)c1 2871328 XINYADIJIXMUPD-UHFFFAOYSA-N 442.968 5.099 0 50 IKAA CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(Br)cc2Cl)cc1 2879635 RSSGESVAMRVWAC-UHFFFAOYSA-N 441.778 5.408 0 50 IKAA O=C(Cc1ccc(Cl)cc1)Nc1ccc2oc(-c3cccc(Br)c3)nc2c1 2970639 QFGNFYPGJUTERO-UHFFFAOYSA-N 441.712 6.092 0 50 IKAA O=C(Nc1cccc2c(NC(=O)[C@@H]3C[C@@H]3c3ccccc3)cccc12)[C@H]1C[C@H]1c1ccccc1 4011736 PNVFCFVHVYRXRA-POYMRFPPSA-N 446.550 6.324 0 50 IKAA COc1cccc([C@H]2CN(c3cccc(Br)c3)N=C2c2cccs2)c1OC 8385158 MYHDHOLABGMPKS-QGZVFWFLSA-N 443.366 5.536 0 50 IKAA COc1ccc(C(=O)c2sc3nc(-c4ccc(C)cc4)cc(C(F)(F)F)c3c2N)cc1 8606307 HEUZHCGCATZNCT-UHFFFAOYSA-N 442.462 6.112 0 50 IKAA O=C(O)c1cc(NC(=O)c2ccccc2Cl)cc(NC(=O)c2ccccc2Cl)c1 9095021 LTBZKWCJORWMQG-UHFFFAOYSA-N 429.259 5.196 0 50 IKAA CCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nnc1-c1cccc(Cl)c1 9235975 QYBPQLBDNDILTP-UHFFFAOYSA-N 441.771 5.656 0 50 IKAA O=C(CC[C@]1(Cc2ccc(Cl)cc2)CCC(=O)N1)NC(c1ccccc1)c1ccccc1 11880714 NNWRHZMLFJCXCU-HHHXNRCGSA-N 446.978 5.217 0 50 IKAA COc1ccc(-c2nc(CN3CCC(OCc4cccnc4)CC3)c(C)o2)c2ccccc12 11933624 HKAQLSBXNBZOLM-UHFFFAOYSA-N 443.547 5.388 0 50 IKAA CC(=O)Nc1ccc(CN2CCc3c([nH]c4ccccc34)[C@@H]2c2cnn(C(C)C)c2)cc1 12708795 HNAUWUYJHCNGBL-SANMLTNESA-N 427.552 5.051 0 50 IKAA Cc1oc(-c2cccc(C(F)(F)F)c2)nc1CN(C)[C@H](C)c1ccc2c(c1)OCCO2 15080108 ITBHFUODFCAARB-CQSZACIVSA-N 432.442 5.633 0 50 IKAA O=C(Nc1ccc(N2CCCC2)c(Cl)c1)c1ccc(-c2cc3ccccc3oc2=O)cc1 16361714 HVOFIKBVNFBCQH-UHFFFAOYSA-N 444.918 5.966 0 50 IKAA CCOC(=O)CN(C(C)=O)c1c(C(=O)c2ccc(-c3ccccc3)cc2)oc2ccccc12 43191030 FRUSJYRFXDBYQC-UHFFFAOYSA-N 441.483 5.247 0 50 IKAA COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CN2CCCC[C@H]2C)cc1 239297058 DRLQYRAHNGPDIT-NFQMXDRXSA-N 441.575 5.401 0 50 IKAA CN(Cc1ccc(-c2ccccc2Cl)o1)Cc1nnc(SCc2ccncc2)n1C 299798379 RKHHRRDMIFELBU-UHFFFAOYSA-N 439.972 5.048 0 50 IKAA COc1ccc(NC(=O)C2(N3C(=O)C[C@@H]3c3ccc(OC(C)C)cc3)CCCCC2)cc1 720397 KZJDBBVJCDINJJ-HSZRJFAPSA-N 436.552 5.097 0 50 IKAA CCCC(=O)Nc1ccc2nc(SCC(=O)Nc3c(C)cc(C)cc3C)sc2c1 1128624 YDTDGZXYSWIFNC-UHFFFAOYSA-N 427.595 5.691 0 50 IKAA COC1=C[C@@H](CC(=O)c2ccc(OC)cc2)[C@@H](C(=O)c2ccccc2Cl)C=C1OC 1190290 DMCOXOSWPXOEFP-APWZRJJASA-N 426.896 5.111 0 50 IKAA CC(=O)c1cccc(NC(=O)c2cnn3c(-c4ccccc4)cc(-c4ccccc4)nc23)c1 1517265 JHNLUNMLKAYKLG-UHFFFAOYSA-N 432.483 5.518 0 50 IKAA CSc1ccc(NC(=O)Oc2cc3ccccc3cc2C(=O)Nc2ccccc2)cc1 1741777 WXTPMESLNOFDLW-UHFFFAOYSA-N 428.513 6.425 0 50 IKAA CCOP(=O)(OCC)c1nc(-c2cccc3ccccc23)oc1NCc1ccccc1 2816300 BJILJJMNNNTOAK-UHFFFAOYSA-N 436.448 5.998 0 50 IKAA COc1ccc(OCCSCc2nnc(NC(=O)Nc3ccc(C)c(C)c3)s2)cc1 2824388 QTEQIMTZXRVPMC-UHFFFAOYSA-N 444.582 5.120 0 50 IKAA O=C(Nc1ccccc1C(=O)OCc1ccc(C(=O)c2ccccc2)cc1)c1ccccc1 2868203 SIZGOLNENQXGED-UHFFFAOYSA-N 435.479 5.527 0 50 IKAA CCc1ncc(CN2CCC(C(=O)Nc3cccc(-c4cccc(Cl)c4)c3)CC2)cn1 12709431 HSYTXSBMDKEKET-UHFFFAOYSA-N 434.971 5.210 0 50 IKAA CN(C)Cc1cc(-c2ccccc2)ccc1OCC(=O)NCc1cccc(C(F)(F)F)c1 14989573 IFXRBHRVSFTGNJ-UHFFFAOYSA-N 442.481 5.129 0 50 IKAA O=C(Nc1ccccc1)c1c(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)sc2c1CCCCC2 19632219 CFDRLVBVNYLYSL-IRXDYDNUSA-N 440.565 5.099 0 50 IKAA COc1ccc(CN[C@H](C)c2cnn(-c3cccc4ccccc34)c2C)c(OC)c1OC 39479202 DYIJWMHLSHPQJV-QGZVFWFLSA-N 431.536 5.211 0 50 IKAA C1CCC(P(CCCP(C2CCCCC2)C2CCCCC2)C2CCCCC2)CC1 56960539 RSJBEKXKEUQLER-UHFFFAOYSA-N 436.645 9.671 0 50 IKAA in-vitro COc1c(O)c(-c2c[nH]c3ccccc23)c2c(c1-c1c[nH]c3ccccc13)OC(C)(C)C=C2 1775953779 XQUDQEFLDBAHTH-UHFFFAOYSA-N 436.511 6.882 0 50 IKAA biogenic O=S(=O)(c1ccc(Cl)cc1)c1sc(-c2ccccc2)nc1NCc1ccccc1 1857800170 HZWKQORGGMDKHJ-UHFFFAOYSA-N 440.977 5.908 0 50 IKAA CCC[C@H](CC1CCCCC1)C(=O)N1CCCC[C@@H]1[C@H]1CCCN1c1nccnc1F 1875336811 MXABWBUMVHFADL-YPAWHYETSA-N 430.612 5.352 0 50 IKAA Cc1ccc(C(=O)Nc2sc(Cc3ccccc3)c(C)c2C(N)=O)cc1Br 674457 WSVMWXLXWLAEHN-UHFFFAOYSA-N 443.366 5.069 0 50 IKAA COc1ccc(-c2nc(NC(=O)c3ccc(OC)c(Br)c3)sc2C)cc1 877720 YILIDOAUNPCPOT-UHFFFAOYSA-N 433.327 5.151 0 50 IKAA CCOc1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)cc2C)c1 1072704 CMCOUTJQSFKZBY-UHFFFAOYSA-N 438.549 5.064 0 50 IKAA CC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)cc1 2078143 UYMCBDJHCVJDBP-UHFFFAOYSA-N 443.499 5.091 0 50 IKAA CC(C)(C)c1cc(C(C)(C)C)c2[nH]c3c(C(C)(C)C)cc(C(=O)C(F)(F)F)cc3c2c1 2316393 VAKIFTXCAWJUPT-UHFFFAOYSA-N 431.542 7.959 0 50 IKAA COc1cccc(-c2ccc(-c3noc(-c4ccccc4Br)n3)c(OC)n2)c1 2433016 LUCQLLZCMHWTOE-UHFFFAOYSA-N 438.281 5.245 0 50 IKAA Cc1ccc(C(=O)Sc2[nH]c(-c3ccccc3)nc2S(=O)(=O)c2ccc(C)cc2)cc1 6150551 MWAFWDSRCAVCKO-UHFFFAOYSA-N 448.569 5.459 0 50 IKAA O=C(CCC1CCN(Cc2nc(-c3ccccc3)no2)CC1)Nc1ccc(F)c(Cl)c1 11718257 GHRLUEXAYBZHOR-UHFFFAOYSA-N 442.922 5.160 0 50 IKAA COCCCN(Cc1cc2ccc(C)cc2nc1-c1cccc(Cl)c1)C(=O)c1ccco1 11908854 QTCUFYSNPGUFGX-UHFFFAOYSA-N 448.950 6.136 0 50 IKAA COc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)CCc2cccs2)c1OC 12453453 GNQIQGXWKXTQOD-VWLOTQADSA-N 446.572 5.354 0 50 IKAA COc1c(C)cccc1C(=O)Nc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1 16362372 UPAVFVCPVFYGID-UHFFFAOYSA-N 429.303 5.815 0 50 IKAA CCOc1ccccc1-c1cc(C(=O)N2CCc3ccccc32)c2cc(Cl)ccc2n1 16392094 RRDJILLVVGYDBC-UHFFFAOYSA-N 428.919 6.157 0 50 IKAA Cc1cccc(N2CCN([C@@H](c3ccccc3)c3nnc(-c4ccccc4F)o3)CC2)c1C 20178554 WQHANZFTIDBCLA-VWLOTQADSA-N 442.538 5.404 0 50 IKAA O=C1CCCN1CC[C@H]1CN(c2ccc(C(F)(F)F)c(C(F)(F)F)n2)c2ccccc21 1875342968 BFRVQTXVIBCKDZ-ZDUSSCGKSA-N 443.391 5.367 0 50 IKAA C[S@](=O)(=NC(=O)c1csc2c(Br)cccc12)c1cccc2cccnc12 2325876067 JSPXICPCTHBKOP-AREMUKBSSA-N 445.363 5.509 0 50 IKAA Cc1c(C(=O)Nc2sc3c(c2C(=O)NCc2ccco2)CCCC3)oc2ccccc12 730324 DAMROYJFIDABCM-UHFFFAOYSA-N 434.517 5.457 0 50 IKAA Cc1cc(I)ccc1NC(=O)c1cc2c(ccc3ccccc32)o1 1162406 RRLPCEQKZUCWCI-UHFFFAOYSA-N 427.241 5.751 0 50 IKAA CC1=C(C(=O)Nc2ccccc2Cl)[C@@H](c2ccc(Cl)cc2Cl)NC(=S)N1 1191679 OYVSMFBHKMMONQ-MRXNPFEDSA-N 426.756 5.078 0 50 IKAA Cc1ccc(C(=O)CSc2nsc3sc(C(=O)c4ccc(C)cc4)c(N)c23)cc1 2051232 ONWBOWVOJQFXFC-UHFFFAOYSA-N 438.599 5.763 0 50 IKAA Cc1ccc(CNC(=O)c2cc(-c3ccccc3)nc3ccc(Br)cc23)cc1 2088955 HMTSPHZRVRAKSK-UHFFFAOYSA-N 431.333 5.903 0 50 IKAA CC1(C)CN=C(N(C(=O)Nc2ccc(Cl)cc2)c2ccc(OC(F)(F)F)cc2)S1 2192048 PBBJEZNVNUUPHH-UHFFFAOYSA-N 443.878 6.159 0 50 IKAA O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)c1ccc(N2CCCC2)cc1 2856009 QBUFOSRQWCWHBT-UHFFFAOYSA-N 425.484 5.322 0 50 IKAA CCOc1ccccc1-c1cc(C(=O)N[C@H](C)c2ccc3c(c2)OCO3)c2ccccc2n1 2867483 CPUVOKPHONHAQV-QGZVFWFLSA-N 440.499 5.520 0 50 IKAA Cc1ccc(OCc2nnc(SCC(=O)c3cccs3)n2-c2ccccc2)cc1C 2999851 NJBJOPPKYFQSOH-UHFFFAOYSA-N 435.574 5.500 0 50 IKAA C[C@@H]1SC2(CCC(C(C)(C)C)CC2)N(c2ccc(I)cc2)C1=O 3622466 GENVCRXISUNFSZ-CDJWAVJASA-N 443.394 5.692 0 50 IKAA O=C(CCCc1ccccc1)Nc1ccnn1C1CCN(C/C=C/c2ccccc2)CC1 11839232 YUPRMNJIXMRKIW-RIYZIHGNSA-N 428.580 5.195 0 50 IKAA COc1ccc(CNCc2cc3ccc(SC)cc3nc2-c2cccs2)cc1OC 11839337 FVWRABXYLSGYPM-UHFFFAOYSA-N 436.602 5.992 0 50 IKAA O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)C1CCN(C(=O)C2CCCCC2)CC1 11878827 KHAGKHFEDWOCGO-UHFFFAOYSA-N 431.536 5.252 0 50 IKAA Cc1ccccc1-n1ncc2c1CC(C)(C)C[C@@H]2NCc1ccc(OC(C)C)c(CO)c1 12058101 VWNPUKVXNZYGIX-QHCPKHFHSA-N 433.596 5.264 0 50 IKAA COc1ccccc1CCC(=O)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccccc1Cl 12094252 HORDULZFKQVBOM-MHZLTWQESA-N 444.962 5.937 0 50 IKAA Cc1ccc(-c2n[nH]c(S[C@H](CC(=O)NCc3ccccc3)c3ccccc3)n2)cc1 12176556 JODFCOMYUXBTIZ-JOCHJYFZSA-N 428.561 5.320 0 50 IKAA COc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4cccs4)=NN32)cc1 13616701 QKMQPWRNLSJQFC-WIYYLYMNSA-N 441.350 5.762 0 50 IKAA OC[C@]1(CCc2ccccc2)CCCN(Cc2cnc(-c3cccc4ccccc34)nc2)C1 15067417 AKPSFAAZCMCHFJ-LJAQVGFWSA-N 437.587 5.504 0 50 IKAA CC[C@H](C(=O)NCc1cccc(CNC(=O)[C@H](CC)c2ccccc2)c1)c1ccccc1 16246814 BUNQATLBDRXHJI-WMPKNSHKSA-N 428.576 5.307 0 50 IKAA O=C(CSc1nnc(-c2ccccc2Cl)n1C1CCCCC1)NCc1ccco1 16450650 GDRWRHWGQYZZLP-UHFFFAOYSA-N 430.961 5.105 0 50 IKAA Cc1cccc(C(=O)NC(N2CCCC[C@@H]2c2cccnc2)(C(F)(F)F)C(F)(F)F)c1 19847975 XIHQRLMVQXWODZ-QGZVFWFLSA-N 445.407 5.168 0 50 IKAA biogenic C[C@H]1CCC[C@@H](C)N1C(=O)c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@@H]2C(F)(F)F 101191845 CGGJPQBOGMMGRQ-KZVDOYCCSA-N 446.926 5.661 0 50 IKAA COc1ccccc1-c1csc([C@@H]2CCCN(C(=O)CCC(=O)c3ccc(C)cc3)C2)n1 225565842 QWAMCVMLSBEHFB-HXUWFJFHSA-N 448.588 5.496 0 50 IKAA c1ccc2c(c1)sc1ccc(-c3cc4c(c(OC[C@@H]5CCOC5)c3)OCCNC4)cc12 299786491 UQBFGRIRVSMUPK-QGZVFWFLSA-N 431.557 5.619 0 50 IKAA CC(C)Cn1ncc(NC(=O)N=c2cc[nH]c3ccc(Br)cc23)c1C(C)C 2325823753 CUMYHKFTBKBKFB-UHFFFAOYSA-N 430.350 5.039 0 50 IKAA Cc1cc(O)c(C2=Nc3ccccc3S[C@@H](c3cc(Cl)cc(Cl)c3O)C2)c(=O)o1 754238 VJYWMULHTXQWHL-GOSISDBHSA-N 448.327 6.024 0 50 IKAA COc1cc(C(=O)Nc2cc(-c3nc4cc(C)ccc4o3)ccc2C)cc(OC)c1OC 830203 MOUCQHDJDZLDAS-UHFFFAOYSA-N 432.476 5.390 0 50 IKAA CSc1cccc(NC(=O)CSc2nnc(-c3cccc(C)c3)n2-c2ccccc2)c1 1119678 IOLIVDSWHKHDDA-UHFFFAOYSA-N 446.601 5.695 0 50 IKAA Cc1cc2nc(-c3ccc(NC(=S)NC(=O)c4cc5ccccc5o4)cc3)oc2cc1C 1176008 HHVNXXXZKVZPBN-UHFFFAOYSA-N 441.512 5.985 0 50 IKAA Cc1ccc2nc(-c3cc(NC(=S)NC(=O)c4cccs4)ccc3Cl)oc2c1 1180433 VDPOCODNOZIJNV-UHFFFAOYSA-N 427.938 5.645 0 50 IKAA COc1ccc(Br)cc1C1N(c2cccc(C)c2)CCN1c1cccc(C)c1 2027274 JFVMVAHMXJKFLV-UHFFFAOYSA-N 437.381 6.100 0 50 IKAA CCCCCCOc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(O)c1 2583597 LEVFXWNQQSSNAC-UHFFFAOYSA-N 425.532 6.537 0 50 IKAA in-vitro CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN([C@@H](C)Cc2cccc(C)n2)CC1 11821399 BUEFEBUWABPCKF-IBGZPJMESA-N 448.529 5.228 0 50 IKAA COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1Cl)N(c1ccc(C)cc1)C(=O)C2 16676063 CYMMIJUCAPMFIM-DEOSSOPVSA-N 442.342 5.998 0 50 IKAA O=C(c1ccc(-c2ccccc2)cc1)N1CCN(Cc2ccc(Br)cc2)CC1 19787703 GCLBBKFCXQYBAI-UHFFFAOYSA-N 435.365 5.074 0 50 IKAA CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1 95588286 AHFLGPTXSIRAQK-UHFFFAOYSA-N 445.441 6.714 0 50 IKAA in-vitro CCCCCC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3C=C(C)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 253499411 GODCGUYMQPRACL-GDTUXBLQSA-N 442.640 5.928 0 50 IKAA biogenic CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@](Cl)(N=O)CC[C@]4(C)[C@@H]3CC[C@]12C 254401062 YUFHRWHHAMPWQY-JHXSBALCSA-N 436.124 8.809 0 50 IKAA Cc1ccc(N2C(=O)CC[C@H](c3nc(Cc4cccnc4)no3)[C@H]2c2cccs2)cc1 328590500 QSXGHVAJSHVUSP-CVDCTZTESA-N 430.533 5.077 0 50 IKAA C[C@]1(Cc2ccccc2C(F)(F)F)CCCN1C(=O)Nc1cccc(C(F)(F)F)c1 1875306057 RGIBOPCJHVWLMN-LJQANCHMSA-N 430.392 6.353 0 50 IKAA O=C(NCC1CC(c2ccc(Cl)cc2)C1)N[C@H]1C[C@H](c2ccc(Br)cc2)C1 2325866613 RNCLDTOENBHPIW-HKUYVRILSA-N 447.804 5.842 0 50 IKAA CCc1sc2nc(SCC[C@@H]3OCC[C@H]3C)n(-c3cccc(OC)c3)c(=O)c2c1C 2325867101 KPONXVFWYGIYGI-KDOFPFPSSA-N 444.622 5.234 0 50 IKAA CSc1cccc(NC(=O)C2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)c1 798563 VHHXKDHFCYJFJA-UHFFFAOYSA-N 430.573 5.566 0 50 IKAA O=C(Cn1c(Br)nc(-c2ccccc2)c1-c1ccccc1)c1ccc(F)cc1 1080425 HAJSTDVVFPFRAL-UHFFFAOYSA-N 435.296 6.002 0 50 IKAA CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3ccc(C)c(C)c3)n2CC)cc1 1143073 GSCNJAUKFHBWIR-GOSISDBHSA-N 438.597 5.348 0 50 IKAA COc1ccc(Nc2nc(-c3ccc(OC)cc3)cc(-c3ccc(OC)c(OC)c3)n2)cc1 1188276 HCMINVKVKUCKMU-UHFFFAOYSA-N 443.503 5.589 0 50 IKAA Cc1cccc(NC(=O)c2ccn(COc3ccc(Cl)cc3Br)n2)c1C 2796507 DUVGGYJYZCIOSS-UHFFFAOYSA-N 434.721 5.205 0 50 IKAA Cc1cc2nc(-c3cccc(NC(=O)COc4ccc(Cl)c(C)c4)c3C)oc2cc1C 2985411 XGISOFLKADFGDR-UHFFFAOYSA-N 434.923 6.399 0 50 IKAA CC[C@H](Oc1ccccc1F)C(=O)Nc1nnc(SC/C=C/c2ccccc2)s1 3017180 WNDCXOYEYPRWQD-YRYLYKBFSA-N 429.542 5.279 0 50 IKAA COc1cc([C@@H]2CC(=O)Nc3c2cc(Br)c2ccccc32)cc(OC)c1OC 9058656 KPOXOTVERMGJQS-HNNXBMFYSA-N 442.309 5.102 0 50 IKAA CCCCc1nc(CN2CCC[C@H](C(=O)Nc3ccccc3-c3ccc(OC)cc3)C2)c[nH]1 11936745 AJRCDANKWRYMHK-NRFANRHFSA-N 446.595 5.279 0 50 IKAA CCc1ccc(-c2cc(C(=O)N3CCC4(CC3)OCCO4)c3cc(Cl)ccc3n2)s1 19637536 STGYESNIYNDSGY-UHFFFAOYSA-N 442.968 5.158 0 50 IKAA CCCC[C@@H]1C[C@@H]1C(=O)Nc1ccc(Cc2ccc(NC(=O)[C@H]3C[C@H]3CCCC)cc2)cc1 239331281 KKKBEGWHBISOTA-YWUUFRFPSA-N 446.635 6.807 0 50 IKAA CC(=O)O[C@@H]1CC[C@]2(C)C(=CC=C3C2=CC[C@]2(C)[C@@H]3CC[C@@H]2[C@H](C)/C=C/[C@@H](C)C(C)C)C1 254692667 USXNJOVHHSKEBV-NPJAKRAQSA-N 436.680 7.822 0 50 IKAA COc1ccc(CN(C(=O)CCn2nc(C)cc2C)C2CC2)cc1OC1CCCCCC1 299765602 ASGDICOLWYPYIF-UHFFFAOYSA-N 439.600 5.191 0 50 IKAA Cc1cnn([C@H]2CCCc3ccccc32)c1NC(=O)c1cccn1[C@@H](C)Cc1ccccc1 1875347500 WCQIQTLNIHKKHS-OFVILXPXSA-N 438.575 5.975 0 50 IKAA Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)cc1 1165552 WYVHVXKWTYKXNE-UHFFFAOYSA-N 435.936 5.078 0 50 IKAA CCOc1ccc(C(=O)Nc2ccc(I)cc2Cl)cc1Cl 1218461 ZTVQWFUWLMOSNL-UHFFFAOYSA-N 436.076 5.249 0 50 IKAA COc1cccc(C(=O)Oc2cccc3c(OC(=O)c4cccc(OC)c4)cccc23)c1 1233124 NHDVOPJAVZORQA-UHFFFAOYSA-N 428.440 5.295 0 50 IKAA CCCCOc1ccc(NC(=S)N2CCn3c4c(c(=O)c5cc(C)ccc53)CC[C@H]42)cc1 2031177 BPBTYYQMIRVLNK-HSZRJFAPSA-N 447.604 5.189 0 50 IKAA biogenic O=C(COC(=O)c1cc(-c2ccc(Cl)cc2Cl)nc2ccccc12)c1ccccc1 2079528 WZCXEAYSSISALQ-UHFFFAOYSA-N 436.294 6.248 0 50 IKAA COc1ccc(CSc2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1 2233125 DQSLFZAQLXYBHZ-UHFFFAOYSA-N 429.419 6.438 0 50 IKAA O=C(Nc1cccc(-c2ccc(C(=O)O)cc2)c1)OCC1c2ccccc2-c2ccccc21 2577895 BRWVHUOSIVZTIW-UHFFFAOYSA-N 435.479 6.413 0 50 IKAA in-vitro COc1c(F)c(F)c(C(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)c(F)c1F 2890572 GNWRKTMUUHRSJB-UHFFFAOYSA-N 425.765 5.950 0 50 IKAA Clc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(Br)cc2)cc1 9035539 FUTWXPSZLPRXIS-UNMCSNQZSA-N 439.740 6.345 0 50 IKAA CCn1nc(C)c(CNCc2cn(-c3ccc(OC)cc3)nc2-c2ccccc2Cl)c1C 11760779 GYHTVMNBSYCRAB-UHFFFAOYSA-N 449.986 5.324 0 50 IKAA COc1ccc(CN(C)Cc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c2cccnc12 11770556 NUANGPSDHWUKEJ-UHFFFAOYSA-N 441.453 5.858 0 50 IKAA O=C(CCc1cccnc1)N1CCc2c([nH]c3ccccc23)[C@H]1c1c(F)cccc1Cl 12441027 QJSPQUSDOAVMSD-RUZDIDTESA-N 433.914 5.462 0 50 IKAA Fc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4cccs4)=NN32)cc1 13616693 RNVLEJUOJYSRFI-FXAWDEMLSA-N 429.314 5.892 0 50 IKAA Cc1occc1C(=O)N(C)[C@H](Cc1ccccc1)C1CCN(C2Cc3ccccc3C2)CC1 14997263 BVSHXZGMXVCGMV-MUUNZHRXSA-N 442.603 5.151 0 50 IKAA COc1ccc(C(=O)[C@H]2Oc3ccccc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 15227321 CIHZVFFCLJEGFN-LBNVMWSVSA-N 434.495 5.601 0 50 IKAA O=C(O)c1cc(Cl)c(Cl)cc1C(=O)Nc1ccc(Br)c2cccnc12 15227882 FBERPYVPOBPENB-UHFFFAOYSA-N 440.080 5.255 0 50 IKAA C(=C/c1ccccc1)\CN1CCN([C@H](c2ccccc2)c2ccc(-c3ccccc3)cc2)CC1 20791365 QKHFYDWHKIPGFA-AYOQVULOSA-N 444.622 6.774 0 50 IKAA FC(F)(F)c1cccc(N2CCN(Cc3ccc(OCc4ccccc4)cc3)CC2)c1 23281494 NAVCHBXWTXWUDQ-UHFFFAOYSA-N 426.482 5.607 0 50 IKAA CCOC(=O)CC(=O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1 35635600 DPBQVLWVWXLRGW-FBRRREGBSA-N 447.506 5.205 0 50 IKAA in-vitro Brc1ccc(/C=C/c2ccc(/C=C/c3ccc(Br)cc3)cc2)cc1 63361163 BQWLFSFPVKOGNS-KQQUZDAGSA-N 440.178 7.552 0 50 IKAA Cc1cc(C(c2ccccc2)c2ccccc2)c(N)c(C(c2ccccc2)c2ccccc2)c1 95100051 NCXCFZUKRMOFHW-UHFFFAOYSA-N 439.602 7.938 0 50 IKAA COc1ccc([C@H]2CC(=O)Nc3cccc4c3c2cn4Cc2ccccc2)c(OC)c1OC 263586922 ZQGZABHDDHKBGH-LJQANCHMSA-N 442.515 5.190 0 50 IKAA biogenic C[S@@](=O)(=NC(=O)c1csc2c(Br)cccc12)c1cccc2cccnc12 2325876068 JSPXICPCTHBKOP-SANMLTNESA-N 445.363 5.509 0 50 IKAA Cc1ccc(NC(=O)c2ccc(Cn3cc(Br)cn3)cc2)c(Br)c1 675957 NZPLKPACTANLJW-UHFFFAOYSA-N 449.146 5.017 0 50 IKAA O=c1c2cnn(-c3ccccc3)c2nc(-c2cccs2)n1-c1ccc(Br)cc1 752768 LMCLWHPIGZAFTN-UHFFFAOYSA-N 449.333 5.062 0 50 IKAA O=C(Oc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1)c1cccs1 940285 JNUOUEJACHRZPU-UHFFFAOYSA-N 443.274 5.629 0 50 IKAA biogenic O=C(Nc1ccc(-c2nc3ncccc3o2)cc1)c1cccc2c(Br)cccc12 989713 FLHAEQNTAQNNLL-UHFFFAOYSA-N 444.288 6.058 0 50 IKAA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3c(Cl)cccc3Cl)c2C(N)=O)C1 1200626 ZITYKVXCMCJENZ-SNVBAGLBSA-N 425.381 5.557 0 50 IKAA Cc1ccccc1OCC(=O)Nc1ccc2oc(-c3ccccc3Br)nc2c1 1204151 VDQHYPOTKFAUCT-UHFFFAOYSA-N 437.293 5.583 0 50 IKAA O=C(c1ccc(Cl)cc1Cl)N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 2789181 NWXDSZIIUDPEJJ-UHFFFAOYSA-N 440.370 5.782 0 50 IKAA COc1cccc(NC(=O)c2ccc(NC(=O)C(c3ccccc3)c3ccccc3)cc2)c1 2861982 DALQWNUOBJECCK-UHFFFAOYSA-N 436.511 5.718 0 50 IKAA O=C(Nc1cccc(Cl)c1N1CCCCC1)c1ccccc1I 2865869 NTKXAUBPDKAYIP-UHFFFAOYSA-N 440.712 5.187 0 50 IKAA Cc1cccc(NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)c1 2962718 WAOYNVGIPVLEHI-UHFFFAOYSA-N 449.359 5.136 0 50 IKAA CCOc1ccc2cc(S(=O)(=O)N(Cc3ccccc3)Cc3ccccc3)ccc2c1 2985389 PXHRFUDENFCYQX-UHFFFAOYSA-N 431.557 5.630 0 50 IKAA Cc1cccc(C(=O)N/C(=C/c2cccc(Br)c2)c2nc3ccccc3[nH]2)c1 8838173 ADKXLDPVSICCSG-KGENOOAVSA-N 432.321 5.562 0 50 IKAA C[C@H](CNC(=O)C1CCCCC1)Oc1ccc(CN(C)Cc2ccc3ncccc3c2)cc1 11785730 XAWDTTLOAVKUHF-OAQYLSRUSA-N 445.607 5.331 0 50 IKAA COCc1ccc(C(=O)N2CCc3c([nH]c4ccccc34)[C@H]2c2ccccc2OC)s1 11946594 UVICWNQYTBKHAB-XMMPIXPASA-N 432.545 5.172 0 50 IKAA Cc1ccc(-c2cn3c(-c4ccccc4)c(-c4ccccc4)nc3n2-c2ccc(O)cc2)cc1 12461980 DYNBCZOPKHBRML-UHFFFAOYSA-N 441.534 7.140 0 50 IKAA O=C(Nc1sc2c(c1C(=O)NC1CC1)CCC2)c1sc2cccc(F)c2c1Cl 17099305 DUZVOLCJZUVTPK-UHFFFAOYSA-N 434.945 5.389 0 50 IKAA C[C@]1(O)CC(=O)[C@H](C(=O)c2ccccc2)[C@@H](c2ccc(Cl)cc2)[C@@H]1C(=O)c1ccccc1 226399212 ORXBTMMYPIUXLC-MZLPPYGWSA-N 446.930 5.146 0 50 IKAA CCC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257349684 QHOMXCCLTQDVMP-RPOONYRGSA-N 428.657 6.893 0 50 IKAA c1ccc2c(c1)sc1ccc(-c3cc4c(c(OC[C@H]5CCOC5)c3)OCCNC4)cc12 299786486 UQBFGRIRVSMUPK-KRWDZBQOSA-N 431.557 5.619 0 50 IKAA CC(C)C[C@@H](C(=O)N1CCOc2ccccc2[C@H]1C(F)(F)F)c1ccc(Cl)cc1 2325817609 FYUXCHXPSLTJNL-QUCCMNQESA-N 425.878 5.994 0 50 IKAA CSc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(C)cc2)N2NC=NC2=N3)cc1 635901 BCCLDKHKGGZOJH-RPBOFIJWSA-N 438.556 5.521 0 50 IKAA CCSc1nnc2c(n1)O[C@@H](c1cccc(Cl)c1Cl)N(C(C)=O)c1ccccc1-2 683688 VMCJUDUFBAVSRC-IBGZPJMESA-N 447.347 5.402 0 50 IKAA O=C(Nc1cnn(Cc2ccc(Cl)c(Cl)c2)c1)c1ccccc1Br 1000984 PCCGPJOVLZXWSZ-UHFFFAOYSA-N 425.113 5.253 0 50 IKAA COC(=O)c1ccc(CSc2nc3sc(C)c(C)c3c(=O)n2-c2ccccc2)cc1 2280659 XZJGLMLPACFWQM-UHFFFAOYSA-N 436.558 5.143 0 50 IKAA O=C(OCc1ccccc1)c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1 2814096 KMGWOYDPNIVRPJ-UHFFFAOYSA-N 433.305 5.659 0 50 IKAA CCOC(=O)[C@H](Oc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1C)c1ccccc1 2826273 HCQSOJOBQLMFGW-AREMUKBSSA-N 442.511 5.684 0 50 IKAA CCCCOc1c(Cl)cc(C(=O)NCCc2ccc(OC)c(OC)c2)cc1Cl 2858303 NKFNUFBGTWXMCB-UHFFFAOYSA-N 426.340 5.162 0 50 IKAA Cc1ccc2nc(-c3ccc(NC(=O)Cc4ccc(Br)cc4)cc3)sc2c1 2864003 DHGSCBAFJWVYPT-UHFFFAOYSA-N 437.362 6.215 0 50 IKAA CC(C)(C)c1ccc(O)c(NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)c1 2886488 ZOJICRLQUSXUSR-UHFFFAOYSA-N 434.561 5.396 0 50 IKAA CCCOC(=O)c1c(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)sc(C)c1-c1ccc(F)cc1 8455778 SFMXPEBFSFQEGH-DLBZAZTESA-N 447.528 5.259 0 50 IKAA COc1cccc(-n2c(/C=C/c3cc(Br)ccc3O)nc3ccccc3c2=O)c1 9056788 WWQODXGHIQZQCU-FMIVXFBMSA-N 449.304 5.033 0 50 IKAA O=C(Nc1nnc(CCc2ccccc2)s1)[C@@H](Sc1ccccc1)c1ccccc1 9971358 PRCGBCCPMNJYAC-QFIPXVFZSA-N 431.586 5.795 0 50 IKAA COc1ccc(CN2CCC(O)(c3ccc(Br)cc3)CC2)c2ccccc12 23281515 SQCBYRKILOAYMP-UHFFFAOYSA-N 426.354 5.095 0 50 IKAA O=S(=O)(N[C@H](CNC(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1 23634590 YVIDMNAOVNPKEF-AREMUKBSSA-N 442.584 5.085 0 50 IKAA Clc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(Cl)c(Cl)c2)cc1 36372907 NHYYOSCGYDQLFO-UNMCSNQZSA-N 429.734 6.889 0 50 IKAA CCOc1ccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1Cl 55529283 ZZLLOPXLPRLFJY-UHFFFAOYSA-N 449.982 5.313 0 50 IKAA CCCC[C@H](CC)COc1c2ccsc2c(OC[C@@H](CC)CCCC)c2ccsc12 71261112 HATOWNJGYIVNBU-PMACEKPBSA-N 446.722 9.306 0 50 IKAA in-vitro CCc1ccc(C(=O)Nc2ccc(Nc3ccc(-n4nc(C)c(C)c4C)nn3)cc2)cc1 82230571 ZGRKJGMSKAJXOC-UHFFFAOYSA-N 426.524 5.146 0 50 IKAA O=C(O)C1CCN(c2nc3ccccc3cc2/C=C/C(=O)C23CC4CC(CC(C4)C2)C3)CC1 170600515 JZUCNYCBQSHUNX-AATRIKPKSA-N 444.575 5.335 0 50 IKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccccc2Cl)cc1 239284715 BYDOMPHLXADNNG-GMAHTHKFSA-N 425.315 6.244 0 50 IKAA CCCCC[C@H]1CC[C@H]([C@H]2CC[C@H](C(F)(F)Oc3cc(F)c(F)c(F)c3)CC2)CC1 642771880 OGGGWPPCVOSSBU-VVPTUSLJSA-N 432.517 8.269 0 50 IKAA O=C(Nc1nnc(-c2cc(Cl)cc(Cl)c2)s1)c1cccc(Br)c1 1875303747 LNQOQIQJCIHOJT-UHFFFAOYSA-N 429.126 5.527 0 50 IKAA Cc1ccccc1C(=O)Nc1c(Br)cc(Br)cc1Br 641035 KBLRKUNZBAHDON-UHFFFAOYSA-N 447.952 5.535 0 50 IKAA O=C(Nc1nnc(-c2ccc(Cl)cc2Cl)s1)c1ccccc1Br 829417 SVZJIUFCIJSKOU-UHFFFAOYSA-N 429.126 5.527 0 50 IKAA CCOc1cc(/C=C2\SC(=O)N(CC(C)C)C2=O)ccc1OCc1ccc(F)cc1 1180091 UUSKCLUVJJTYJI-MTJSOVHGSA-N 429.513 5.496 0 50 IKAA CCOc1cc(C(=O)Nc2ccc3oc(-c4ccccc4)nc3c2)cc(OCC)c1OCC 2995029 RKXSTLYFXTUEAP-UHFFFAOYSA-N 446.503 5.943 0 50 IKAA CCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)[C@H]1CCCC[C@H]1C(=O)O 3864227 FIGYAUKROVGBCD-DLBZAZTESA-N 429.538 5.038 0 50 IKAA CC[C@H](O)C1CCN(Cc2cn(Cc3ccccc3)nc2-c2cc3ccccc3o2)CC1 12437573 WFMXTPCOYXNHNJ-DEOSSOPVSA-N 429.564 5.328 0 50 IKAA CCn1c(CN2CCC[C@H](CCC(=O)Nc3ccc(OC)cc3C)C2)nc2ccccc21 12445664 MROKJOYTZMXCET-HXUWFJFHSA-N 434.584 5.004 0 50 IKAA Cc1ccc(NC(=S)Nc2nn(Cc3ccccc3Cl)cc2Cl)cc1Cl 13330767 RKOQOQHLJUZXCS-UHFFFAOYSA-N 425.772 6.009 0 50 IKAA COc1ccccc1CN1CCC(CCC(=O)NCc2cccc(C(F)(F)F)c2)CC1 14949927 IZOVISXYDBNZLX-UHFFFAOYSA-N 434.502 5.023 0 50 IKAA O=C(/C=C/c1ccc(F)c(F)c1)N1CCC[C@@H](c2ncncc2-c2ccccc2Cl)C1 14975830 QNBLCVLXUAUWCQ-SYJIQKIWSA-N 439.893 5.495 0 50 IKAA CC[C@H]1CCc2c(sc(NC(=O)CCCC(=O)O)c2C(=O)Nc2cccc(C)c2)C1 17096039 IJJFXVHZILFXAE-HNNXBMFYSA-N 428.554 5.017 0 50 IKAA COc1ccc(Br)cc1[C@H]1Oc2ccccc2[C@@H]2CC(c3ccccc3)=NN21 25583354 FQEXLYZAJNXJBL-NZQKXSOJSA-N 435.321 5.700 0 50 IKAA Cc1ccc(C2=NN3[C@H](C(=O)c4ccc(Cl)cc4)Oc4ccc(Cl)cc4[C@H]3C2)cc1 100703447 OJFLUQGUAZPQCU-QPPBQGQZSA-N 437.326 6.054 0 50 IKAA C[C@@H](Sc1nncn1C(C)(C)C)c1nc2cc(Cl)ccc2n1Cc1ccccc1 170620703 DPYUZPKMMYKBQV-OAHLLOKOSA-N 425.989 5.938 0 50 IKAA CC[C@@H]1CCCCN1C[C@@H](C(C)=O)[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O 216158635 NMNHSZRPCOBOLX-JCTONOIOSA-N 433.548 5.100 0 50 IKAA O=C(Nc1ccc(Cc2ccc(NC(=O)[C@@H]3[C@H]4CCCC[C@H]43)cc2)cc1)C1[C@H]2CCCC[C@H]12 239338697 KZJDDLZDKVGKTB-HDHXAKMKSA-N 442.603 6.027 0 50 IKAA CCc1nc(Cl)c(CC)c(N2CC[C@@H](N(C)C(=O)[C@@H](CC3CCCCC3)C(C)C)C2)n1 1875336269 BIDFYKIUZMZWCG-CTNGQTDRSA-N 449.083 5.535 0 50 IKAA COc1ccc2c(c1OC)[C@@H](Cc1ccccc1)N1CCc3cc4c(cc3C1=C2)OCO4 625696 NCGZRLGSEHVTTI-JOCHJYFZSA-N 427.500 5.086 0 50 IKAA biogenic O=C(NCCC1=CCCCC1)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1 980353 XHNLXBMPFPDJIY-UHFFFAOYSA-N 428.492 6.162 0 50 IKAA Fc1ccc(NC(=S)Nc2ccn(Cc3ccc(Cl)cc3Cl)n2)cc1Cl 1119816 WKSRKFKQAFIZSP-UHFFFAOYSA-N 429.735 5.840 0 50 IKAA O=C(NC(=S)Nc1ccccc1C(=O)Nc1ccccc1)c1ccc(Cl)cc1Cl 1127729 XLMPXXZDZYDOSW-UHFFFAOYSA-N 444.343 5.373 0 50 IKAA O=C(NC(=S)Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1)c1cc2ccccc2o1 1178609 CJMNIBVWZVBUME-UHFFFAOYSA-N 447.903 6.021 0 50 IKAA COc1ccc(/C=C/C(=O)N(c2ccccc2)[C@H]2C[C@H](C)N(C(C)=O)c3ccccc32)cc1 1180299 MNAKXFMOSHIJJW-YGVPJTNVSA-N 440.543 5.628 0 50 IKAA Clc1nc(Nc2ccc(Cl)c(Cl)c2)nc(Nc2ccc(Cl)c(Cl)c2)n1 2286475 RZGOXOLLBMBTET-UHFFFAOYSA-N 435.529 6.626 0 50 IKAA Cc1ccc(C(=O)N[C@@H](Nc2ccc(Cl)cc2Cl)C(Cl)(Cl)Cl)cc1 2672797 JVZJLYDDXNOJFE-OAHLLOKOSA-N 426.558 5.840 0 50 IKAA Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3c(C)cccc3C(C)C)cc2)cc1 2857137 ULOZXIZHOLEWFV-UHFFFAOYSA-N 436.577 5.504 0 50 IKAA CC(C)c1ccc(OCC(=O)N(Cc2nc(-c3ccc(Cl)cc3)no2)C(C)C)cc1 2861758 RLVQJNNHQDCXBS-UHFFFAOYSA-N 427.932 5.329 0 50 IKAA Cc1cc(C)c(CSc2nnc(NC(=O)c3ccccc3Br)s2)c(C)c1 3000293 WMSMVBVYAYBGDW-UHFFFAOYSA-N 448.411 5.770 0 50 IKAA CCCCCc1ccc(-c2ccc(-c3noc(C4CCC(CCCCC)CC4)n3)cc2)cc1 3997835 ZCTWYWZDLMXJSC-UHFFFAOYSA-N 444.663 8.990 0 50 IKAA CCC(CC)C(=O)Nc1ccc2nc(SCC(=O)N3CCc4ccccc43)sc2c1 8673680 HTJJBWFVJABACL-UHFFFAOYSA-N 439.606 5.352 0 50 IKAA CCn1cc(C(=O)N2CCc3c([nH]c4ccccc34)[C@H]2c2cccc(C(F)(F)F)c2)cn1 11843479 ASYLOQYZQDBFRL-JOCHJYFZSA-N 438.453 5.191 0 50 IKAA COCc1cc(C)nc2c1C(=O)N[C@@H](c1ccc(Cl)c(Cl)c1)N2Cc1ccccc1 12445428 ZWNRQWRYKHXRDH-OAQYLSRUSA-N 442.346 5.292 0 50 IKAA c1cc(C2CCCCC2)ccc1O[C@H]1OCCO[C@@H]1Oc1ccc(C2CCCCC2)cc1 12559357 HOMRBRODDWMJHA-VSGBNLITSA-N 436.592 6.939 0 50 IKAA CC(C)Cc1ccc(-c2csc(NC(=O)Nc3ccccc3Br)n2)cc1 13746023 YBYMOBPLCLPGRU-UHFFFAOYSA-N 430.371 6.415 0 50 IKAA Cc1ccccc1[C@@H]1CCCN1C(=O)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12 15671007 UXFSWPNIAVMKDM-SFHVURJKSA-N 440.425 5.294 0 50 IKAA O=C(N[C@@H](c1ccccc1)c1ccccc1F)N[C@H](c1ccccc1)c1ccccc1F 17748482 CYAWVJMZJCGYDV-WMPKNSHKSA-N 428.482 6.143 0 50 IKAA CCOc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(C(=O)OC)cc2)cc1 25582122 ILTVNBQABQMWBD-ILBGXUMGSA-N 428.488 5.114 0 50 IKAA CCCC[Sn](/C=C/CNC(=O)OC(C)(C)C)(CCCC)CCCC 169822461 ZWBSCNSTISCAPA-UHFFFAOYSA-N 446.264 6.456 0 50 IKAA C[C@]1(S(=O)(=O)c2ccccc2)C2c3ccccc3C(c3ccccc32)[C@@H]1[Si](C)(C)C 169828896 PQGKFUFTDXUXFK-HDLCADABSA-N 432.661 6.218 0 50 IKAA CC(C)=CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 253527797 CAHGCLMLTWQZNJ-MIGGKOEASA-N 426.729 8.479 0 50 IKAA biogenic,in-vitro O=C1C[C@H](c2ccc3ncccc3c2)c2c(ccc(C(=O)c3ccc(Cl)cc3)c2O)O1 409415341 BKJDMIIPIYUADJ-LJQANCHMSA-N 429.859 5.266 0 50 IKAA biogenic COc1ccc(-c2oc3ncn4nc(-c5ccco5)nc4c3c2-c2ccc(OC)cc2)cc1 917877 UIOJJXASAKDQQL-UHFFFAOYSA-N 438.443 5.482 0 50 IKAA O=C(Nc1ccc2c(c1)C(=O)N(c1ccc(Oc3ccccc3)cc1)C2=O)c1ccccc1 1170943 BKGMULWMIBQTNF-UHFFFAOYSA-N 434.451 5.532 0 50 IKAA Cc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3C)nc3ccccc3c2=O)cc1 1296854 KCBJVPQXCMDZQI-UHFFFAOYSA-N 449.963 5.387 0 50 IKAA Cc1ccc(-n2c(SC/C=C/c3ccccc3)nc3sc4c(c3c2=O)CCCC4)cc1 1775101 HZCPHIOAJBNKPR-JXMROGBWSA-N 444.625 6.440 0 50 IKAA COc1ccc(CSc2nnc(SCc3c(Cl)cccc3Cl)s2)cc1 1802023 SUUYRYLYUWGXIE-UHFFFAOYSA-N 429.419 6.438 0 50 IKAA CCOc1cc(C(=O)Nc2nc(-c3cc(C)ccc3C)cs2)cc(OCC)c1OCC 2882212 XUXIMDZJUZTQRG-UHFFFAOYSA-N 440.565 5.875 0 50 IKAA O=C(Nc1sc2c(c1C(=O)Nc1ccccc1Cl)CCCCC2)c1ccccc1F 2974198 WNOAGEAOJRIHTB-UHFFFAOYSA-N 442.943 6.314 0 50 IKAA COc1ccc(CN2CCCC[C@H]2C(=O)Nc2ccc(Oc3cccnc3)cc2)cc1F 11937637 UPURLDBLQUIESX-QHCPKHFHSA-N 435.499 5.015 0 50 IKAA CCOC(=O)C1(CCc2ccccc2)CCN(C(=O)Nc2ccc(OC)c(Cl)c2)CC1 12004305 NEBZGSVWEVVXNZ-UHFFFAOYSA-N 444.959 5.159 0 50 IKAA CC1(C)C[C@@H](CN2CCC(Oc3ccc(C(=O)NC4CCCC4)cc3Cl)CC2)CCO1 12054025 HJJDCJQYQIQXSH-SFHVURJKSA-N 449.035 5.061 0 50 IKAA CCCc1ncc(CN2CCC(C(=O)Nc3cccc(-c4cccc(F)c4)c3)CC2)cn1 12075720 PVHOMLCFZAMBQK-UHFFFAOYSA-N 432.543 5.086 0 50 IKAA CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C[C@@H]1c1ccco1 16319881 PBWAMMDVIMLGAN-HXUWFJFHSA-N 445.906 5.529 0 50 IKAA Cc1noc(C)c1COc1cccc(C(=O)Nc2c(C)nn(Cc3ccc(F)cc3)c2C)c1 20608235 KZKFCLSQUVFEMN-UHFFFAOYSA-N 448.498 5.123 0 50 IKAA COc1cccc(-c2nc(CN3CCC[C@@H](C(=O)CCc4ccccc4)C3)c(C)o2)c1OC 20783969 RSUJUBLFKRTUDK-OAQYLSRUSA-N 448.563 5.081 0 50 IKAA Cc1cc(C)cc(NC(=O)Nc2ccc(Nc3ccc(-n4nc(C)c(C)c4C)nn3)cc2)c1 82230609 HGMUPVOTVDQWKL-UHFFFAOYSA-N 441.539 5.592 0 50 IKAA C[C@@H]1[C@H](c2ccccc2)[C@H](C(=O)c2ccccc2)CN(C2CCCCC2)[C@H]1c1ccccc1 245309141 BPODYCZWRPAIBO-KVKKZVFNSA-N 437.627 7.295 0 50 IKAA COc1cccc(C2=NN3[C@H](c4cccs4)Oc4ccc(Br)cc4[C@H]3C2)c1 248260075 VNDXCIRJPYCTHW-NQIIRXRSSA-N 441.350 5.762 0 50 IKAA COC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C 253532895 FDKJNVMJOZNFQP-IZTKYKBDSA-N 430.629 6.086 0 50 IKAA Cc1ccc(-c2noc(-c3ccccc3NC(=O)[C@@H]3[C@H](C=C(Cl)Cl)C3(C)C)n2)cc1 1775975015 BCIPVICRZTVNFA-LPHOPBHVSA-N 442.346 6.242 0 50 IKAA NCc1cccc(-c2ccc(C(=O)NCc3cc(-c4ccc5ccccc5c4)on3)cc2)c1 1875352473 IQMYLHXDQRMEDF-UHFFFAOYSA-N 433.511 5.551 0 50 IKAA COc1cccc(OC)c1C(=O)Oc1ccc2c(=O)c(Oc3cccc(C)c3)coc2c1 703390 TVUSMBRTSALZNW-UHFFFAOYSA-N 432.428 5.130 0 50 IKAA biogenic Cc1ccc(NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)c(C)c1 1181822 OLFUVTYUVKOWKK-UHFFFAOYSA-N 436.577 5.261 0 50 IKAA O=c1c2c3c(sc2nc(SCc2ccc(F)cc2)n1-c1ccc(Cl)cc1)CCC3 2261524 ULLSQMQSUVHHTQ-UHFFFAOYSA-N 442.968 6.021 0 50 IKAA COc1cc2c(cc1NC(=O)CSc1nccc(-c3ccco3)n1)oc1ccccc12 2785799 NILXSAGJFFBBNG-UHFFFAOYSA-N 431.473 5.375 0 50 IKAA CCCC[C@@H](C(=O)Nc1ccc(C)cc1C)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 2814173 VZYPLVDFBNAVAM-IBGZPJMESA-N 433.335 5.404 0 50 IKAA O=C(Nc1ccc(Br)cc1)c1cccc(NC(=O)c2ccccc2Cl)c1 2881899 XTGFLPCAMWEASX-UHFFFAOYSA-N 429.701 5.607 0 50 IKAA CCOc1ccc(Sc2cc(C(=O)N[C@H](C)c3ccccc3)c3ccccc3n2)cc1 2948453 LBTMZGMAXORZRD-GOSISDBHSA-N 428.557 6.276 0 50 IKAA Clc1ccc(C2=NN3[C@H](c4ccc(Cl)cc4Cl)Oc4ccccc4[C@H]3C2)cc1 8431612 PTTWWHYHBOAEDB-IRLDBZIGSA-N 429.734 6.889 0 50 IKAA CCc1ncc(CN2CCC[C@H](C(=O)Nc3cccc(-c4cc5ccccc5[nH]4)c3)C2)cn1 11764488 DOUKWMQQECUBNC-QFIPXVFZSA-N 439.563 5.038 0 50 IKAA CN(C[C@H]1CCCN(CCc2cccc(C(F)(F)F)c2)C1)C(=O)c1cc2ccccc2o1 12026945 LAWLMWXCXTWFNM-LJQANCHMSA-N 444.497 5.478 0 50 IKAA COc1ccccc1[C@@H]1CCN(Cc2cccn2-c2nccs2)c2ccccc2S1 12242770 RNJCEJNHPSKONB-QFIPXVFZSA-N 433.602 6.186 0 50 IKAA COc1cc2cc(CNCc3ccccc3F)c(=O)n(CC3CCCCC3)c2cc1OC 14961910 FAVCYOAHJLORKZ-UHFFFAOYSA-N 438.543 5.028 0 50 IKAA C[C@@H](CN1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1)c1ccccc1 14973879 WQPYHIQZIZRSKE-QFIPXVFZSA-N 430.596 5.285 0 50 IKAA Clc1ccc2c(c1)[C@H]1CC(c3ccc(Br)cc3)=NN1C1(CCCCC1)O2 25558593 AIAMFFAXZFBPCQ-LJQANCHMSA-N 431.761 6.306 0 50 IKAA Clc1cccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc5ccccc5c4)=NN23)c1 25577529 WHRLBIAQBSSTIG-RSXGOPAZSA-N 445.349 7.389 0 50 IKAA CCOc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc(OC)c(OC)c4)=NN32)cc1 25579254 OYYOSRCXTNKSGT-ATIYNZHBSA-N 430.504 5.345 0 50 IKAA CC1(C)c2cc(I)ccc2-c2ccc(I)cc21 49588438 GYOWFFGLGGCYSQ-UHFFFAOYSA-N 446.069 5.202 0 50 IKAA in-vitro CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H](CC(=O)O)[C@](C)(CC(=O)O)[C@@H]3CC[C@@]21C 257350018 UBZMQZYNZYTSBT-FFQANGGISA-N 446.672 7.039 0 50 IKAA O=C(Nc1ccc2nncn2c1)c1cccc(CSc2cc(Cl)cc(Cl)c2)c1 1776004659 NQPDHCGOLDPJQD-UHFFFAOYSA-N 429.332 5.581 0 50 IKAA CC1=C(C(=O)Nc2ccccc2)C(/C=C/c2ccccc2)C(C(=O)Nc2ccccc2)=C(C)N1 634419 PTQBOWVVDUQGOG-VHEBQXMUSA-N 449.554 5.745 0 50 IKAA Cc1cc2ncn(C[C@H](O)COc3ccc4ccccc4c3Br)c2cc1C 1215645 RVTIYJVWGJKANT-KRWDZBQOSA-N 425.326 5.009 0 50 IKAA CC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C[C@H]1c1ccco1 1288666 AVIBQVYHMOXFCZ-FQEVSTJZSA-N 431.879 5.139 0 50 IKAA CCOc1ccc(-n2c(SCc3ccc(C(C)(C)C)cc3)nnc2-c2cccnc2)cc1 1826481 MGMQBMJHBVYCGK-UHFFFAOYSA-N 444.604 6.318 0 50 IKAA C[C@H]1CN=C(N(C(=O)Nc2ccc(Cl)cc2)c2ccc(OC(F)(F)Cl)cc2)S1 2192032 UMRVECAFIJRRQV-NSHDSACASA-N 446.306 6.038 0 50 IKAA Cc1ccc(OCCCOc2ccc(C)cc2/C=C2/N=C(c3ccccc3)OC2=O)cc1 2817354 UMWFIWADHOOSOM-HKOYGPOVSA-N 427.500 5.496 0 50 IKAA O=C(c1ccc(F)cc1)N(Cc1ccncc1)Cc1ccc(OCc2cccc(F)c2)cc1 12184722 GTRBHMFMYIYOJZ-UHFFFAOYSA-N 444.481 5.781 0 50 IKAA Cc1cccc2nc(CN(C)C(=O)c3csc4nc(-c5cccc(Cl)c5)cn34)[nH]c12 12298295 QMFYRNAJVSRINK-UHFFFAOYSA-N 435.940 5.173 0 50 IKAA CC(=O)c1cc(CC(=O)N[C@@H]2CCCc3c2cnn3-c2ccc(C(C)(C)C)cc2)cs1 12593452 DFDBLVYTDLUIKF-OAQYLSRUSA-N 435.593 5.170 0 50 IKAA Cc1cccc(Cn2cc(/C=C3/NC(=O)N(Cc4ccc(F)cc4)C3=O)c3ccccc32)c1 16213382 NFNYLBWXEVBDDE-ZVHZXABRSA-N 439.490 5.230 0 50 IKAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)NCc1ccccc1Cl 17097304 XFDBLGMANOMPQE-UHFFFAOYSA-N 430.982 5.732 0 50 IKAA COc1ccc(CN2CCC[C@H](c3n[nH]cc3-c3cccc(C(F)(F)F)c3)C2)cc1O 19228610 GOSLXGGIPJMYSR-KRWDZBQOSA-N 431.458 5.189 0 50 IKAA O=C(Nc1cc(Cl)cc(Cl)c1)c1ccsc1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O 19633336 BHAVTUBUKOBJEL-KGLIPLIRSA-N 441.336 5.137 0 50 IKAA COc1cccc2c1P(C(C)(C)C)[C@@H]([C@@H]1Oc3cccc(OC)c3P1C(C)(C)C)O2 146496563 KVPCVNGTJXEQKH-XICVLRSMSA-N 446.464 5.652 0 50 IKAA CC1(C)[C@H]2CC[C@@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@@]14C=C[C@H]3[C@@H]3C=C(CCCCCCCC1)[C@@H]34)C2 257356070 FNEGQNZTRFTIII-VGPFTZAKSA-N 449.639 5.325 0 50 IKAA Cc1cccc(NC(=O)c2ccc(COc3ccc(I)cc3)o2)c1 648348 HTDVPDXIYGRBFY-UHFFFAOYSA-N 433.245 5.024 0 50 IKAA CCc1ccc2oc(-c3ccc(NC(=O)c4cc(OC)c(OC)c(OC)c4)cc3)nc2c1 830211 QKGRBCMUYLXMIL-UHFFFAOYSA-N 432.476 5.335 0 50 IKAA COc1ccc(CN(CC[C@H](c2ccccc2)[C@@H]2CCOC(C)(C)C2)C(C)=O)cc1OC 856843 RMBQATLXSBUNCR-DNQXCXABSA-N 439.596 5.431 0 50 IKAA biogenic Cc1sc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)c(C(N)=O)c1-c1ccccc1 2770199 NNNMEHDASCTDBV-UHFFFAOYSA-N 428.941 5.272 0 50 IKAA O=C(Nc1cccc(-c2cnc3ccccc3n2)c1)c1ccccc1SCc1ccccc1 2839682 FAECKZLZJACSHO-UHFFFAOYSA-N 447.563 6.841 0 50 IKAA CCOc1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(OC)cc4)=NN32)cc1 6601512 LGKFCFJNPBUVHO-UKILVPOCSA-N 434.923 5.990 0 50 IKAA COc1cccc(-c2ccccc2NC(=O)C2CCN(Cc3ccc(F)cc3OC)CC2)c1 11706083 IUMYNCLLOJJODX-UHFFFAOYSA-N 448.538 5.361 0 50 IKAA COc1ccc(NC(=O)CCC2CCN(CC[C@H](C)c3ccc(C)o3)CC2)c(OC)c1 12076236 GWVDNWFMJYBLJX-SFHVURJKSA-N 428.573 5.230 0 50 IKAA O=C(c1ccco1)N(Cc1ccncc1)Cc1cccc(OCCc2ccc(F)cc2)c1 12219271 FMFHFEXKOPTIEE-UHFFFAOYSA-N 430.479 5.278 0 50 IKAA O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(Cl)cc3)[C@H]2C(=O)N1c1ccccc1Cl 13778780 GCKILJIWMZTSLR-NJDAHSKKSA-N 439.298 5.045 0 50 IKAA COc1ccc(-c2cs/c(=N\c3ccccc3OC)n2CC(C)C)cc1Br 15746272 VLXYUUOADYGBHM-LNVKXUELSA-N 447.398 5.885 0 50 IKAA CCc1c(C)sc(NC(=O)[C@@H]2CC(C)=C(C)C[C@H]2C(=O)O)c1C(=O)Nc1ccccc1 19632201 JJCSVAKUYADSHP-RTBURBONSA-N 440.565 5.257 0 50 IKAA CCc1ccc(-c2cc(C(F)(F)F)c3c(C)nn(-c4ccc(C(=O)O)cc4)c3n2)s1 20604399 IDUJLAKDYJIWOS-UHFFFAOYSA-N 431.439 5.737 0 50 IKAA Clc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3C2CCCCC2)cc1 25869015 TUUJJXLBOOVUJA-UNMCSNQZSA-N 445.788 6.552 0 50 IKAA CC(C)=CCC/C(C)=C/CC(C/C=C(\C)CCC=C(C)C)(P(=O)(O)O)P(=O)(O)O 29123084 SQERRIVHBWCION-IWGRKNQJSA-N 448.477 6.204 0 50 IKAA in-vitro CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CCC3=C4CC[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@]4(C)CC[C@H]32)C1 36371787 HZVPNPSHLHXAAJ-DXPQLTTRSA-N 440.712 8.126 0 50 IKAA C[C@@H]1CCCCN1C(=O)c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@H]2C(F)(F)F 239309895 HXFMAPRWVFBYGN-MDZLAQPJSA-N 432.899 5.273 0 50 IKAA O=C(O)c1cc(Cl)cc2c1N[C@H](c1ccc(OC(F)(F)F)cc1)[C@H]1[C@H]3CC[C@@H](C3)[C@@H]21 247410371 PGWVIXVBAURRHU-LQOLNCQKSA-N 437.845 6.233 0 50 IKAA CC(=O)O[C@@H]1CC[C@]2(C)C(=CC=C3C2=CC[C@]2(C)[C@@H]3CC[C@H]2[C@H](C)/C=C/[C@H](C)C(C)C)C1 257350104 USXNJOVHHSKEBV-NROBISTRSA-N 436.680 7.822 0 50 IKAA COc1ccc2c(c1)c(C(=O)N[C@H](CN(C)C)c1ccccc1C)c(C)n2C1CCCCC1 1875357296 AFCHLWVQYPRPAS-RUZDIDTESA-N 447.623 5.805 0 50 IKAA COc1ccc(Br)c2c1CCN([C@@H](C)c1nc(-c3ccc(Cl)cc3)no1)C2 2325829090 ZYKDOIVBOHUWGO-LBPRGKRZSA-N 448.748 5.280 0 50 IKAA Cc1ccc(C(=O)Nc2ccc(Oc3ccc(NC(=O)c4ccc(C)cc4)cc3)cc2)cc1 639044 IWSAUZJTPOKUGQ-UHFFFAOYSA-N 436.511 6.600 0 50 IKAA COc1ccc(C2=NN(C(=O)c3cccs3)[C@@H](c3ccccc3Cl)C2)cc1OC 1077193 UYNXXBFINIYPOG-GOSISDBHSA-N 426.925 5.410 0 50 IKAA Cc1cccc(C(C)C)c1NC(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1 2826381 RINSTZPESCEUHR-UHFFFAOYSA-N 427.500 5.909 0 50 IKAA CCCCOc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccccc4)nc3c2)cc1 2991081 HLGUAIWZVOBANR-UHFFFAOYSA-N 445.544 5.801 0 50 IKAA O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)N1c1ccccc1 11582352 JSOJSWOILFOYBD-NJDAHSKKSA-N 439.298 5.045 0 50 IKAA C[C@H](CNC(=O)c1cccc2ccccc12)Oc1cccc(CN(C)Cc2ccoc2)c1 11963457 LJQFUHSKUYGMFL-HXUWFJFHSA-N 428.532 5.262 0 50 IKAA COc1cccc(CN2CCC(C(=O)Nc3ccccc3-c3cccc(OC)c3)CC2)c1 12429364 JYOWLMKOEFOILH-UHFFFAOYSA-N 430.548 5.222 0 50 IKAA O=C(NCCCc1nc2ccccc2n1Cc1c(F)cccc1Cl)c1cccs1 13030827 GZPYSTCKJVLSPM-UHFFFAOYSA-N 427.932 5.301 0 50 IKAA Cc1cccc(NC(=O)/C(=C\c2ccc(O)cc2)NC(=O)c2ccc(Cl)cc2Cl)c1 15722521 LRSHXOQMSYAFJF-CIAFOILYSA-N 441.314 5.417 0 50 IKAA Cc1cc2c(=O)n(Cc3cn(-c4ccccc4)nc3-c3ccccc3)c(=S)[nH]c2s1 17097076 BKIPRVXDDCXIJG-UHFFFAOYSA-N 430.558 5.330 0 50 IKAA CCC(=O)N(CC[C@@]1(c2ccccc2)CCOC(C)(C)C1)c1ccc(OC)c(OC)c1 22135270 JQPDFXBPUNAHMP-AREMUKBSSA-N 425.569 5.364 0 50 IKAA c1ccc(C(c2ccccc2)N2CC3(C2)CN(C(c2ccccc2)c2ccccc2)C3)cc1 35061630 UPVDPYLKLAKPQM-UHFFFAOYSA-N 430.595 6.183 0 50 IKAA c1ccc(CCc2[nH]c3ccccc3c2CCN(Cc2ccccc2)Cc2ccccc2)cc1 71767003 CHBAEXYDIMNNIL-UHFFFAOYSA-N 444.622 7.198 0 50 IKAA Fc1ccc(C(CCCN2CC=C(Oc3cccc(F)c3)CC2)c2ccc(F)cc2)cc1 95918219 DNLQOCOBXJCVFO-UHFFFAOYSA-N 437.505 6.685 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C=C[C@@H]3[C@H]4CC[C@@H]([C@H](C)CC[C@H](C)C(C)C)[C@]4(C)CC[C@H]32)C1 257350403 XGGXCIMQFOVACT-KRFKGCEFSA-N 442.728 8.061 0 50 IKAA COc1ccc(-c2oc3cc(O)c4c(=O)c(-c5ccccc5)coc4c3c2CC(=O)O)cc1 1848443165 XUGISISALGHIPP-UHFFFAOYSA-N 442.423 5.215 0 50 IKAA CC1(C)CCc2c(C(=O)NS(=O)(=O)c3ccc(Oc4ccccc4)cc3)csc2C1 1875343573 NPIXUKJTRQIOKK-UHFFFAOYSA-N 441.574 5.174 0 50 IKAA Cc1ccc(-c2ccccc2CNc2cc(Br)c(O)c(C(=O)O)c2)c(C)c1 2325853487 QYGZBXJVYHZOPC-UHFFFAOYSA-N 426.310 5.749 0 50 IKAA O=C(COc1ccc(Cl)cc1)Nc1ncc(Cc2ccc(Cl)c(Cl)c2)s1 637884 AMGPOAXSQDXBTC-UHFFFAOYSA-N 427.740 5.712 0 50 IKAA CSc1nnc2c(n1)O[C@@H](c1ccc(-c3cc(Cl)ccc3C)o1)Nc1ccccc1-2 670830 FXDHQCLSKGXAJF-FQEVSTJZSA-N 436.924 5.985 0 50 IKAA CCOc1cc(C(=O)Nc2nc(-c3ccc(C)cc3C)cs2)cc(OCC)c1OCC 995235 NPDSWAOSKFRUHB-UHFFFAOYSA-N 440.565 5.875 0 50 IKAA CCC(=O)N[C@H](n1c(SCc2ccccc2)nc2ccccc21)C(Cl)(Cl)Cl 1449315 DOVRFYQRWBBYEV-QGZVFWFLSA-N 442.799 5.724 0 50 IKAA Cc1ccc(C(=O)NC(=S)Nc2ccc(-c3cc4ccccc4oc3=O)cc2)c(C)c1 2845626 JRJGVVIONXHSKN-UHFFFAOYSA-N 428.513 5.204 0 50 IKAA aggregator O=C(N[C@H](c1ccccc1)c1ccccc1F)N[C@H](c1ccccc1)c1ccccc1F 2901111 CYAWVJMZJCGYDV-CLJLJLNGSA-N 428.482 6.143 0 50 IKAA O=C(N[C@H](Sc1ccccn1)C(Cl)(Cl)Cl)c1ccc(Cl)cc1Cl 2905416 BYDDIUOHSLUSGO-CYBMUJFWSA-N 430.571 5.607 0 50 IKAA COc1cccc([C@H]2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3nc4ccccc4n32)c1 4786713 CNJFXVRRFAVQSB-QHCPKHFHSA-N 444.922 5.626 0 50 IKAA Cc1ccc2nc(-c3ccc(Cl)c(NC(=O)COc4ccc(C(C)C)cc4)c3)oc2c1 8830848 VHGODDLOAYQGID-UHFFFAOYSA-N 434.923 6.598 0 50 IKAA Cc1c(C(=O)N(Cc2ccc(OCC3(C)COC3)cc2)C2CC2)[nH]c2ccc(Cl)cc12 12207474 SGIRVKYFKXKYSQ-UHFFFAOYSA-N 438.955 5.350 0 50 IKAA COc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)CCCc3ccc(F)cc3)C2)c(C)c1 12755776 QSCIQAVWDMYIRY-NRFANRHFSA-N 440.559 5.123 0 50 IKAA CCOC(=O)[C@@]1(C/C=C/c2ccccc2)CCCN(C(=O)c2ccc(-c3ncc[nH]3)s2)C1 15075820 OVMUZVVQKNWJIS-ZYJSVEMRSA-N 449.576 5.027 0 50 IKAA CSc1ccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2ccc(F)cc2)cc1 16393411 QRGFHTNEJLCPLI-HSZRJFAPSA-N 445.515 6.021 0 50 IKAA Cc1cccc(-c2nc(CSc3nnc(-c4csc5c4CCCC5)n3C)cs2)c1 17102734 ARMRSONORRBCRS-UHFFFAOYSA-N 438.647 6.147 0 50 IKAA O=C(c1ccccc1)C(C(=O)c1ccccc1)c1c(-c2ccccc2)n[nH]c1-c1ccccc1 100698223 LOMCGYABXOFIED-UHFFFAOYSA-N 442.518 6.593 0 50 IKAA O=C(O)/C=C/c1cc(Cl)c(OCc2ccc(Cl)c(Cl)c2)c(Br)c1 226341477 YEGMGDFDVJCCOM-DUXPYHPUSA-N 436.516 6.086 0 50 IKAA CCc1ccc([C@H](CNS(=O)(=O)c2ccc(-c3ccccc3)cc2)N2CCCC2)cc1 238881502 AFWAKGXUEAGBPV-SANMLTNESA-N 434.605 5.031 0 50 IKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CC([Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C 253609424 QBQCPPXCRUULID-HWRDIBPWSA-N 442.848 9.521 0 50 IKAA CC[C@H](CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 257349487 OLLAJSNLQPFYSL-JXHXWGLBSA-N 442.728 8.206 0 50 IKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CC(C)C)[C@@H](c3ccc(F)c(F)c3)C2=C1O 888090568 JFQUJSQRPQSOHA-JOCHJYFZSA-N 435.474 5.425 0 50 IKAA COc1c(C(=O)NC(=S)Nc2ccccc2C)cc2ccccc2c1Br 1069197 XJJHQVPIAJFKAC-UHFFFAOYSA-N 429.339 5.046 0 50 IKAA COc1ccc(-n2c(SCC(=O)Nc3cccc(C)c3C)nnc2-c2ccccc2)cc1 1143733 TZDNPYPPVWVKCA-UHFFFAOYSA-N 444.560 5.291 0 50 IKAA COc1ccc(N2C(=O)/C(=C/Nc3ccc(C(F)(F)F)cc3)c3ccccc3C2=O)cc1 1158813 SNVHUWBRVYFDBC-KGENOOAVSA-N 438.405 5.354 0 50 IKAA Cc1ccc(-c2csc3ncn(Cc4ccc(Br)cc4)c(=O)c23)cc1C 1778503 MKLWURDXAWEABD-UHFFFAOYSA-N 425.351 5.553 0 50 IKAA C[C@@H]1CCc2c(sc3nc(SCC(=O)c4ccc(Br)cc4)nc(N)c23)C1 2303584 JQXXOHOAXAQVFR-SNVBAGLBSA-N 448.411 5.136 0 50 IKAA Cc1ccc(-c2cc(C(=O)NCCCOC(C)C)c3cc(Br)ccc3n2)cc1 2744139 KWQDGAQAQKVTFU-UHFFFAOYSA-N 441.369 5.518 0 50 IKAA O=C(Cc1ccccc1)Nc1ccc(NC(=O)c2ccc(OCc3ccccc3)cc2)cc1 2891111 WEJCGDUFKCQBBB-UHFFFAOYSA-N 436.511 5.699 0 50 IKAA CCOC(=O)[C@@H]1CCC2=C1c1c(ccc3ccccc13)N[C@@H]2c1ccc(Br)cc1 2963191 HSGZDBKSGJHBGJ-HYBUGGRVSA-N 448.360 6.496 0 50 IKAA O=C(NCCSCc1ccccc1)c1ccc(CSc2ccc(Cl)cc2)cc1 2980769 SMHDHLFVQKTSFB-UHFFFAOYSA-N 428.022 6.296 0 50 IKAA C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(CO)CC[C@H]1C 3978797 XUARCIYIVXVTAE-ZAPOICBTSA-N 442.728 6.997 0 50 IKAA endogenous,in-man CN(CCC12CC3CC(CC(C3)C1)C2)[C@@H]1CCC(=O)N(Cc2ccc(F)cc2F)CC1 12123985 HHZSZFDOTQMXKI-MCADVSAISA-N 430.583 5.384 0 50 IKAA O=C(CC1CCCC1)N(Cc1ccncc1)Cc1cccc(OCCc2ccc(F)cc2)c1 12246743 PIMMOEXESMWZSX-UHFFFAOYSA-N 446.566 5.951 0 50 IKAA Cc1nc([C@H](C)NCc2cn(Cc3ccccc3)nc2-c2cc3ccccc3o2)cs1 12590436 VTJPJRCFKABWKU-KRWDZBQOSA-N 428.561 5.960 0 50 IKAA Cc1ccc2cc(CN(C(=O)c3ccc(C(F)(F)F)cc3)C3CC3)c(N(C)C)nc2c1 14967556 ASJJCHHMJNDBKP-UHFFFAOYSA-N 427.470 5.433 0 50 IKAA COc1cc(Cl)c([C@@H]2Oc3ccccc3[C@H]3CC(c4cccs4)=NN23)cc1OC 15016304 FJAONGRPFCIEFY-VGSWGCGISA-N 426.925 5.661 0 50 IKAA CSc1ccc(C(=O)[C@@H]2CCCN(Cc3ccc4c(NC(C)=O)cccc4n3)C2)cc1 20166719 BAOHHHPXTCOJRR-LJQANCHMSA-N 433.577 5.010 0 50 IKAA Fc1ccccc1[C@H]1C2=C(N=C3NC=NN31)c1ccccc1O[C@@H]2c1cccc(Cl)c1 25783790 QEIYBEYZJLEQCU-XZOQPEGZSA-N 430.870 5.283 0 50 IKAA CCN(CCCC[C@]1(c2ccccc2)C(=O)N(N(C)C)c2ccccc21)Cc1ccccc1 71767309 YFZFZPFFJRSSNM-GDLZYMKVSA-N 441.619 5.488 0 50 IKAA CC1(C)CC(O)=C[C@]2(C1)Oc1ccc(Br)cc1[C@H]1CC(c3ccco3)=NN12 100720637 UYTFVWTXOWFVPB-DYESRHJHSA-N 429.314 5.544 0 50 IKAA Cc1cc2oc(=O)cc(-c3ccccc3)c2c2c1[C@@H](c1cc3ccccc3nc1O)CC(=O)O2 253623813 MYEZOFKRGIJBLD-LJQANCHMSA-N 449.462 5.463 0 50 IKAA biogenic Cc1sc2nc(Cc3ncc(Cl)n3C)nc(O)c2c1-c1ccc(Cl)cc1Cl 918199352 WOEUDAQUQSJLGI-UHFFFAOYSA-N 439.755 5.657 0 50 IKAA COC(=O)c1c(C)[nH]c(-c2ccccc2)c1[C@@H]1C(=O)N2c3c(cc(C)cc31)C(C)=CC2(C)C 1848442398 CYSOMIKYIRPIOJ-JOCHJYFZSA-N 440.543 5.759 0 50 IKAA CCOC(=O)c1cc(C(=O)c2ccc(OC)cc2)n2cnc(-c3ccc(C)cc3C)cc12 638976 ZYHDVQPQWMVYOG-UHFFFAOYSA-N 428.488 5.034 0 50 IKAA O=C1C[C@@H](c2cc3c(cc2Cl)OCO3)c2cc(Br)c3ccccc3c2N1 1026933 XRKSTSBAGRVIEV-LBPRGKRZSA-N 430.685 5.459 0 50 IKAA Cc1cc(-c2nc3ncccc3o2)ccc1NC(=S)NC(=O)c1cc2ccccc2o1 1068967 WXDOOPNHOTUMIL-UHFFFAOYSA-N 428.473 5.071 0 50 IKAA Cc1ccc(-n2c(SCC(=O)Nc3cc(C)ccc3C)nc3ccccc3c2=O)cc1 2263294 RJCWRACFKHDYSD-UHFFFAOYSA-N 429.545 5.042 0 50 IKAA Cc1cc(C)c(NC(=O)[C@@H](C)Sc2nnc(-c3ccccc3)n2-c2ccccc2)c(C)c1 2836988 ZEUZXLMNEQYICR-HXUWFJFHSA-N 442.588 5.979 0 50 IKAA Cc1ccc(C2=NN(c3nc(-c4ccccc4)cs3)[C@@H](c3ccc(Cl)cc3)C2)cc1 8405273 FKEXIJSVODULPF-XMMPIXPASA-N 429.976 7.128 0 50 IKAA Cc1ccc(C(=O)N(Cc2cccc(OC[C@H]3CC=CCC3)c2)Cc2ccccn2)cc1 11790271 JSRSZNJRORYFDO-QHCPKHFHSA-N 426.560 5.968 0 50 IKAA CCOc1ccccc1[C@@H]1c2[nH]c3ccccc3c2CCN1C(=O)CCc1c(C)n[nH]c1C 12592273 QFOYIFDBSUEVDT-HHHXNRCGSA-N 442.563 5.013 0 50 IKAA COc1cc(C=O)ccc1OC(=O)/C=C\c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 15837568 FUMSQWRSTOZJQN-UVTDQMKNSA-N 442.446 5.118 0 50 IKAA CCOC(=O)c1c(NC(=O)CSc2nc3ccccc3s2)sc2c1CC[C@H](C)C2 19645308 CUWPNYRCQJNUEN-LBPRGKRZSA-N 446.619 5.390 0 50 IKAA C[C@@H](Cc1cc(C(=O)N2CCC(c3nc4ccc(F)cc4[nH]3)CC2)on1)c1ccccc1 39500587 WAYGMRPCWUNNOU-INIZCTEOSA-N 432.499 5.056 0 50 IKAA COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C=CCC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]12C 257349367 NQUGTZBRUBTFLM-SHJQKZDVSA-N 430.629 5.942 0 50 IKAA CCC[C@H](CC1CCCCC1)C(=O)NC1CC2(CCCN(c3cc(C(F)F)ncn3)C2)C1 1875337623 BLXPBCIKPIPLJF-USEFPYCQSA-N 448.602 5.666 0 50 IKAA C[C@H]1CCCCN1C(=O)Nc1ccc(Cc2ccc(NC(=O)N3CCCC[C@H]3C)cc2)cc1 640635 IJPLALOOISYYMS-OYRHEFFESA-N 448.611 6.090 0 50 IKAA CCCn1c2ccccc2c2nnc(S[C@H](CC)C(=O)Nc3cccc(C(C)=O)c3)nc21 877546 ZWFHETPBANFCLG-HXUWFJFHSA-N 447.564 5.102 0 50 IKAA CC(C)(C)c1ccc(OCC(=O)Nc2ccc(-c3nc4ccccc4c(=O)o3)cc2)cc1 1150396 DYOSVMAQGIEVNT-UHFFFAOYSA-N 428.488 5.170 0 50 IKAA CC(C)(c1ccccc1)c1cc(C(C)(C)c2ccccc2)c(O)c(C(C)(C)c2ccccc2)c1 1782972 CEHYZIXIKLSACQ-UHFFFAOYSA-N 448.650 8.370 0 50 IKAA Cc1ccc(C(=O)COC(=O)c2ccccc2C(=O)c2ccc(-c3ccccc3)cc2)cc1 1838866 BHWOVOFPQLXZFI-UHFFFAOYSA-N 434.491 5.933 0 50 IKAA Cc1ccc2nc(-c3ccc(C(C)C)cc3)cc(C(=O)N3CCN(c4ccccc4)CC3)c2c1 2737974 BPUHCSIBWUKCLD-UHFFFAOYSA-N 449.598 6.296 0 50 IKAA COc1ccc([C@H](C)NC(=O)c2cc(-c3cc(OC)ccc3OC)nc3ccccc23)cc1 2769782 HFPGAFOCXXQQOR-KRWDZBQOSA-N 442.515 5.419 0 50 IKAA CC(C)Cc1ccc(-c2cc(C(=O)Nc3ccc(F)c(F)c3F)c3ccccc3n2)cc1 2789235 HOMOSJUSHOQRHI-UHFFFAOYSA-N 434.461 6.770 0 50 IKAA O=C(Nc1cccc(Cl)c1N1CCCC1)c1cccc(-c2cc3ccccc3oc2=O)c1 3016930 BBXINHGZPHIQQU-UHFFFAOYSA-N 444.918 5.966 0 50 IKAA COc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)CCCc2cccs2)cc1C 11716323 XQQJQMNNKGKVIH-MHZLTWQESA-N 444.600 6.043 0 50 IKAA Cc1ccc(C(=O)Nc2ccc(N3CCC(N[C@@H](C)Cc4cccnc4)CC3)cc2)c(C)c1 11880909 YLLLFFVHVUYPCO-QFIPXVFZSA-N 442.607 5.140 0 50 IKAA CCOC(=O)C1(CCc2ccccc2)CCN(C(=O)c2cc(C)nc3c(C)cccc23)CC1 12440934 IJADHNZBZATLGO-UHFFFAOYSA-N 444.575 5.270 0 50 IKAA COc1ccc(C(=O)N(C)C[C@H]2CCCN(CCc3cccc(C(F)(F)F)c3)C2)cc1C 12586646 WXGKIFDVAHFHLP-HXUWFJFHSA-N 448.529 5.049 0 50 IKAA O=C1OC2(c3ccccc31)c1ccc3cc(O)ccc3c1Oc1c2ccc2cc(O)ccc12 12654409 IXQIUDNVFVTQLJ-UHFFFAOYSA-N 432.431 5.972 0 50 IKAA biogenic,in-vitro COc1ccc(CN(C(=O)c2cncs2)C2CCCC2)cc1OCc1cccs1 14980620 AGYVNRASOCCLOZ-UHFFFAOYSA-N 428.579 5.377 0 50 IKAA O=C(Cc1ccc(Cl)cc1)Nc1cc(-c2nc3cc(Cl)ccc3o2)ccc1Cl 16401355 CLWFVZFENFYMLR-UHFFFAOYSA-N 431.706 6.636 0 50 IKAA Cc1[nH]c2ccccc2c1C(=O)CSc1nnc(-c2cccs2)n1-c1ccccc1 16426292 VIOYXONBNBHSAK-UHFFFAOYSA-N 430.558 5.761 0 50 IKAA O=C(Nc1ccc(F)cc1)Nc1nnc(CCCOc2ccc(Cl)cc2Cl)s1 17056575 QEZXDQATPKQGPG-UHFFFAOYSA-N 441.315 5.640 0 50 IKAA COc1ccc(-c2cc(C(F)(F)F)c3c(C)nn(Cc4ccc(Cl)cc4)c3n2)cc1 20604597 NATJTIXEBLPMKL-UHFFFAOYSA-N 431.845 6.136 0 50 IKAA Cc1ccc(CN2CCOc3c(cc(-c4ccccc4C)cc3O[C@H]3CCOC3)C2)s1 55358521 QUOHWGHRWLLVKE-QFIPXVFZSA-N 435.589 5.594 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]2CC[C@@]2(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]32)C1 257349612 PHLIUSDPFOUISN-SKKXRSFYSA-N 430.717 8.039 0 50 IKAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@@H](OC(C)=O)[C@]12C 257356822 KNHGHMDIHVHLKX-WGXUMRMBSA-N 446.628 5.345 0 50 IKAA CC1(C)CCCN(C(=O)N[C@H](c2ccc(Cl)cc2)c2cccc(S(C)(=O)=O)c2)CC1 466282317 BXHSKHIXXGCQGP-OAQYLSRUSA-N 449.016 5.055 0 50 IKAA COc1ccc(Oc2ccc(CNC(=O)c3cc(-c4ccc(Cl)cc4)on3)cc2)cc1 1775976054 ILQKRUYHTNDKCO-UHFFFAOYSA-N 434.879 5.726 0 50 IKAA O=C(O)Cc1c(-c2ccccc2)oc2cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc3c12 1848443443 RWJVVTYYBBOEQI-UHFFFAOYSA-N 446.842 5.859 0 50 IKAA Cc1nc(-c2ccc(NC(=O)c3cccc(Nc4ncnc5ccccc45)c3)cc2)cs1 1875335115 SPODDTVUKJZOQY-UHFFFAOYSA-N 437.528 6.058 0 50 IKAA O=C(OCC1c2ccccc2-c2ccccc21)N1CCC(C(=O)O)(c2ccccc2)CC1 1036941 JWEBOBGECOQGTL-UHFFFAOYSA-N 427.500 5.054 0 50 IKAA in-vitro CCOc1cccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(CC)ccc4o3)c2)c1 1171059 UCKLYCBALOHWLR-UHFFFAOYSA-N 445.544 5.583 0 50 IKAA COc1ccc(CNCC[C@@H](c2ccc(OC(C)C)cc2)c2ccccc2OC)cc1OC 1824909 NIOBXJAUQMLYQK-DEOSSOPVSA-N 449.591 5.811 0 50 IKAA biogenic CCSc1nc2c(c(=O)n1Cc1ccc(OC)cc1)C1(CCCCC1)Cc1ccccc1-2 2181963 VGAFIVGZFHJNAI-UHFFFAOYSA-N 446.616 5.837 0 50 IKAA CCOc1ccc([C@@]2(O)C[N+]3=C(CCCCC3)N2c2ccc(-c3ccccc3)cc2)cc1 5593081 WCWOKWLNOFISHM-NDEPHWFRSA-N 427.568 5.403 0 50 IKAA CCCn1ncc(CN2CCC[C@@H](C(=O)Nc3ccccc3-c3ccc(OC)cc3)C2)c1C 11842703 DYQBWWMEEZQGHA-JOCHJYFZSA-N 446.595 5.128 0 50 IKAA O=C(c1ccsc1)N1CCC[C@H](c2nc(-c3cccnc3)ncc2-c2ccccc2F)C1 12039722 LLQJQIGWLGUYGU-SFHVURJKSA-N 444.535 5.426 0 50 IKAA COC(=O)c1c(NC(=O)C23CC4CC(CC(C4)C2)C3)sc2c1CC[C@@H](c1ccccc1)C2 12649765 DNMKIBDYUVILJU-FZHKIGMJSA-N 449.616 5.962 0 50 IKAA COC(=O)c1c(NC(=S)N2CCC(Cc3ccccc3)CC2)sc2c1CC[C@H](C)C2 19637083 UXAUBANSCOJNNG-INIZCTEOSA-N 442.650 5.311 0 50 IKAA Cc1ccc(CSCCNC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1 19800362 BWBPBZDKXWVZSS-UHFFFAOYSA-N 430.617 5.217 0 50 IKAA CO[C@@H]1OC(=O)C[C@H]1[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 255280326 XFNPHQKEXAQLKO-WNURWBIPSA-N 428.613 5.696 0 50 IKAA biogenic CC(C)c1ccc(S(=O)(=O)Nc2nc(C3CCC(C(F)(F)F)CC3)cs2)cc1 2325867466 WVDXIIRINCQGIW-UHFFFAOYSA-N 432.533 5.903 0 50 IKAA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cccs3)c2C(=O)NCc2ccco2)C1 643950 HGWZQOLVHFORQO-CQSZACIVSA-N 442.606 5.736 0 50 IKAA CCC(=O)Nc1ccc2nc(S[C@@H](CC)C(=O)Nc3ccc(C(C)=O)cc3)sc2c1 679232 XAKOTLQTFDUJRP-SFHVURJKSA-N 441.578 5.357 0 50 IKAA CCOC(=O)c1c(NC(=O)c2cccc(F)c2)sc(C(=O)Nc2ccccc2C)c1C 831577 RGEMTQHJHSRKRR-UHFFFAOYSA-N 440.496 5.185 0 50 IKAA Cc1ccc(-c2cc(C(=O)N3CCN(c4cccc(C)c4C)CC3)c3ccccc3n2)s1 994791 PUKVCWDGLOFOOC-UHFFFAOYSA-N 441.600 5.851 0 50 IKAA CCOc1ccc(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2-c2ccccc2)cc1 996499 AUIPZSXHEUPTBK-UHFFFAOYSA-N 448.523 5.203 0 50 IKAA COc1ccc(CCNC(=O)c2cccc(COc3ccccc3Br)c2)cc1 1003154 UTFATRWFEGXTKN-UHFFFAOYSA-N 440.337 5.009 0 50 IKAA COc1ccc(C(=O)Nc2cccc(-c3nc4cc(C(=O)c5ccccc5)ccc4[nH]3)c2)cc1 1124776 ZXKNYOPUCADQPY-UHFFFAOYSA-N 447.494 5.722 0 50 IKAA CCOC(=O)c1ccc(NC(=O)c2cc(-c3ccc(OCC)cc3)nc3ccccc23)cc1 1200464 VAKJUCKUJDFGKK-UHFFFAOYSA-N 440.499 5.730 0 50 IKAA COc1cc2ccccc2cc1C(=O)Nc1cccc(NC(=O)c2ccccc2Cl)c1 1207746 FSKRQQLCSNVQAY-UHFFFAOYSA-N 430.891 6.006 0 50 IKAA O=C(Nc1ccc(NC(=O)c2ccc(Br)cc2)cc1)c1ccc(Cl)cc1 1208984 NELBTWIZKJATBY-UHFFFAOYSA-N 429.701 5.607 0 50 IKAA C[C@H]1CCc2c(sc(NC(=O)c3sc4cc(Cl)ccc4c3Cl)c2C(N)=O)C1 2417941 AANPPXDPRQYTSF-QMMMGPOBSA-N 439.389 5.746 0 50 IKAA COc1ccccc1-n1c(/C=C/c2cccc(Br)c2)nc2ccccc2c1=O 8431525 TWNQSHGFWCLDTF-BUHFOSPRSA-N 433.305 5.327 0 50 IKAA CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)[C@H]1CCCC[C@H]1C(=O)O 8444970 ZHTXAJWWCUBDLN-LSDHHAIUSA-N 435.929 5.075 0 50 IKAA CCOc1ccc(CN2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)cc1 9171438 BLSRQVMNQKCEGN-UHFFFAOYSA-N 430.577 5.079 0 50 IKAA Cc1cccc(-c2cnc(C)nc2[C@H]2CCCN(C(=O)/C=C/c3cc(F)ccc3F)C2)c1 12056642 XSDQJLCCUAFSSK-MAIVGLDJSA-N 433.502 5.458 0 50 IKAA CSc1ccccc1C(=O)N1CCC[C@@H](CNC(=O)c2ccc(-c3ccccc3)cc2)C1 12718436 YPRCPSSHUSRVGZ-FQEVSTJZSA-N 444.600 5.358 0 50 IKAA O=C(Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1)c1cnn2c(-c3ccco3)ccnc12 13644588 VWQBNAIYRUFHLV-UHFFFAOYSA-N 445.548 5.166 0 50 IKAA COc1cc(CN(C(=O)/C=C/c2cccs2)C2CC2)ccc1OCc1ccc(F)cc1 14971313 BXYSTCCQJIXBRD-ACCUITESSA-N 437.536 5.679 0 50 IKAA COc1ccccc1C[C@H](C)N1CCOc2c(O)cc(-c3nc4ccccc4s3)cc2C1 15067160 DYMYLVSKYUPOSL-KRWDZBQOSA-N 446.572 5.503 0 50 IKAA Cc1ccc(C2=NN3[C@H](c4ccc(OCc5ccccc5)cc4)Oc4ccccc4[C@H]3C2)cc1 245238312 JRJBBXRIKUPJJC-DGPALRBDSA-N 446.550 6.816 0 50 IKAA O=C1C[C@@H](c2ccc(Br)s2)c2cn(Cc3ccccc3)c3cccc(c23)N1 263587404 GNDSIODIESEPIL-OAHLLOKOSA-N 437.362 5.988 0 50 IKAA O=C(c1ccc(Cl)cc1Cl)N1CCCN(C(=O)c2ccc(Cl)cc2Cl)CC1 655963 KMBLAVAUTPOYCQ-UHFFFAOYSA-N 446.161 5.289 0 50 IKAA CCN(CC)c1ccc(NC(=O)c2cc(I)ccc2Cl)cc1 724602 ULJSCVYQLNITEO-UHFFFAOYSA-N 428.701 5.043 0 50 IKAA CC(C)Oc1ccccc1NC(=O)c1cccc(C(=O)Nc2ccccc2OC(C)C)c1 1051207 RURRYOYVMOVTBH-UHFFFAOYSA-N 432.520 5.766 0 50 IKAA Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccc(Br)cc3)o2)c(C)c1 1130437 QCJXTOAKZBLWPA-UHFFFAOYSA-N 432.343 5.155 0 50 IKAA COc1cccc(-c2cc(C(=O)Nc3cccc(Br)c3)c3ccccc3n2)c1 1200094 ZRDANYPJQTYYND-UHFFFAOYSA-N 433.305 5.925 0 50 IKAA Cc1ccc(CSc2nnc3c(n2)O[C@@H](c2cccc(O)c2)Nc2ccccc2-3)cc1 2094913 BGJBIQROTOAHCC-QFIPXVFZSA-N 428.517 5.348 0 50 IKAA O=C(NC(=S)Nc1ccc2oc(-c3cccc(F)c3)nc2c1)c1ccccc1Cl 2219826 JNGRXHVWMSKBAO-UHFFFAOYSA-N 425.872 5.414 0 50 IKAA CC(C)COC(=O)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccccc1Br 2902313 LPPRZXIWNKHQPR-WQRHYEAKSA-N 436.733 5.073 0 50 IKAA COCCNC(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)n1-c1ccccc1 8857447 NVFPHQXEZIAFTP-UHFFFAOYSA-N 443.572 5.061 0 50 IKAA O=C(Nc1cc(-c2nc3ccccc3[nH]2)ccc1Cl)c1sc2ccccc2c1Cl 9290278 MSZFNGHTNHSQPS-UHFFFAOYSA-N 438.339 7.004 0 50 IKAA CC1(COc2cccc(CN(C(=O)c3ccccc3C(F)(F)F)C3CCCC3)c2)COC1 11784013 JVDRZEJPOIWRIO-UHFFFAOYSA-N 447.497 5.706 0 50 IKAA O=C(NCc1nc(NC2CCCC2)c2cc(Cl)ccc2n1)c1ccccc1C(F)(F)F 12157901 HFYNRZYQPDNTOD-UHFFFAOYSA-N 448.876 5.587 0 50 IKAA O=C(CCc1ccccc1)[C@H]1CCCN(Cc2nc(-c3ccc(C(F)(F)F)cc3)no2)C1 12583187 XDQZATDZKCZRIR-IBGZPJMESA-N 443.469 5.169 0 50 IKAA CCC(CC)C(=O)N(Cc1cc2ccc(C)cc2nc1-c1cccs1)C[C@H]1CCCO1 14887511 LEYLCLBLCSPZGD-JOCHJYFZSA-N 436.621 6.216 0 50 IKAA Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NS(=O)(=O)c1ccc(C(C)(C)C)cc1 17097775 CHCGHDBBRSWGOM-UHFFFAOYSA-N 431.989 5.300 0 50 IKAA Cc1c(C)c(C)c(S(=O)(=O)N2CCN(Cc3ccc(C(C)(C)C)cc3)CC2)c(C)c1C 19637093 KTPGDSMVKKDBJS-UHFFFAOYSA-N 442.669 5.033 0 50 IKAA Fc1ccc(CSCc2nnc(S)n2-c2ccc(Br)cc2)c(Cl)c1 19642126 PCJQCYYPKYDMRE-UHFFFAOYSA-N 444.782 5.544 0 50 IKAA Oc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2ccc(Oc3ncccn3)cc2)c1 23340361 OAUMHXKMAQMYML-MHZLTWQESA-N 448.526 5.604 0 50 IKAA COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)n(-c3ccccc3)n2)ccc1O 29123138 QUOCIDQIFWYHLB-QHKWOANTSA-N 440.499 5.642 0 50 IKAA in-vivo CN1CCc2c([nH]c3ccccc23)[C@]12C[C@H](c1ccccc1)c1c(ccc3ccccc13)O2 71769196 KZSQEBJGYVKTAF-FYBSXPHGSA-N 430.551 6.576 0 50 IKAA Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4C[C@@]5(C)C[C@H]4CC(C)(C)C5)c3n2)cc1 100806726 LLUNOZNNTSZDMB-NSYGIPOTSA-N 438.522 5.683 0 50 IKAA COc1cc(Cl)c(C)cc1NC(=O)c1cc2n(n1)C[C@H](c1ccc(Cl)cc1)OC2 169759795 RPITYKLUPROUNL-HXUWFJFHSA-N 432.307 5.031 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@@]2(C)[C@H](C(=O)OC4CCCCC4)CC[C@H]32)C1 253612442 PSZQIJKWYLUAAC-XDAACYJISA-N 442.640 6.373 0 50 IKAA CN1CCO[C@@H]([C@@H](Nc2cccc(Cn3cnc4ccccc43)c2)c2ccc(Cl)cc2)C1 1875268861 SZSCHVWZVZZBIY-FTJBHMTQSA-N 446.982 5.222 0 50 IKAA O=C(NCC[C@@H](O)c1ccc(Cl)c(Cl)c1)c1ccc(-n2cnc3ccccc32)cc1 2325770821 FXOMWFRRRFWWQF-JOCHJYFZSA-N 440.330 5.186 0 50 IKAA CC1C[C@@H](C)N(C(=O)c2cc3nc4c(c(C(F)(F)F)n3n2)CCc2ccccc2-4)[C@H](C)C1 647249 BPVZMEUAWQSYSP-HUUCEWRRSA-N 442.485 5.163 0 50 IKAA Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)COc1ccc(C2CCCCC2)cc1 660497 WRIYISVARRPZPR-UHFFFAOYSA-N 441.531 6.263 0 50 IKAA COc1cc(C(=O)Nc2ccc3oc(-c4ccc(C)cc4C)nc3c2)cc(OC)c1OC 989742 NZAPSQMMOPMUPA-UHFFFAOYSA-N 432.476 5.390 0 50 IKAA CC(C)(C)[C@@H]1C[C@H](C(F)(F)F)n2nc(C(=O)Nc3ccc(Cl)cc3Cl)cc2N1 1009264 XWUIZJGZCOWEFQ-UONOGXRCSA-N 435.277 5.776 0 50 IKAA Cc1cccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccccc3)ccc2Cl)c1C 1062406 VEYBHFHOHGQRJQ-KRWDZBQOSA-N 442.968 5.249 0 50 IKAA COc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)c1ccccc1OC 1217455 FWCFMLDTRDRICU-UHFFFAOYSA-N 429.588 6.119 0 50 IKAA CC(=O)N[C@@H](c1ccc(C)cc1)c1c(OC(=O)COc2ccccc2)ccc2ccccc12 2864985 LNMFPPIYRDOKQV-NDEPHWFRSA-N 439.511 5.358 0 50 IKAA CCc1cccc(C)c1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)cc2C)c1 2873892 VFXNIERFKYYXHY-UHFFFAOYSA-N 436.577 5.536 0 50 IKAA O=C(CC(CC(=O)c1nc2ccccc2s1)c1ccccn1)c1nc2ccccc2s1 2916103 LANVPKUQZCJOCH-UHFFFAOYSA-N 443.553 5.931 0 50 IKAA CN(CCCC1CCCC1)Cc1c(C(=O)N(C)CCc2ccccc2)nc2sccn12 11818937 JWXXROPBEFMRDP-UHFFFAOYSA-N 438.641 5.113 0 50 IKAA C[C@@H](CNC(=O)c1ccccc1C(F)(F)F)Oc1cccc(CN(C)Cc2ccoc2)c1 12279820 SDFADHJBHDGTJB-KRWDZBQOSA-N 446.469 5.128 0 50 IKAA CCc1ccccc1NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1 15769587 DZYYZBOINMHJGY-UHFFFAOYSA-N 442.968 5.045 0 50 IKAA Cc1cc(NC(=O)COc2ccc(C3CCCCC3)cc2)ccc1NC(=O)c1ccccc1 16282675 ANKXFEVMHWLFIK-UHFFFAOYSA-N 442.559 6.313 0 50 IKAA Cc1ccc(SCc2cc(O)nc(SCC(=O)Nc3ccc(Cl)cc3C)n2)cc1 18324962 QLHSUQLXGUBIDT-UHFFFAOYSA-N 445.997 5.476 0 50 IKAA CCc1c(C)sc(NC(=O)[C@H]2CC(C)=C(C)C[C@@H]2C(=O)O)c1C(=O)Nc1ccccc1 19632198 JJCSVAKUYADSHP-OALUTQOASA-N 440.565 5.257 0 50 IKAA Clc1ccc2c(c1)[C@H]1CC(c3ccco3)=NN1[C@H](c1ccc(Br)cc1)O2 19893550 DDXKFBPRSRVTLC-XLIONFOSSA-N 429.701 5.938 0 50 IKAA CCCC[C@@H](CC)COc1c2ccsc2c(OC[C@H](CC)CCCC)c2ccsc12 71261113 HATOWNJGYIVNBU-WOJBJXKFSA-N 446.722 9.306 0 50 IKAA in-vitro CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)C[C@H](O)[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 257358465 UQUASIHTKWBCJH-MUIYFCGUSA-N 444.744 7.076 0 50 IKAA C[C@H](Oc1ccc(C(=O)N2CCC(c3cc4ccccc4[nH]3)CC2)cn1)c1ccccc1 744041509 NFGUXHNRMCGPNH-IBGZPJMESA-N 425.532 5.723 0 50 IKAA CCCCOc1ccc(C(=O)NC[C@H](c2ccccc2Cl)c2c[nH]c3ccccc23)cc1 1857799051 LTUBSELRILWAPA-HSZRJFAPSA-N 446.978 6.562 0 50 IKAA O=C(Nc1ccccc1Cl)[C@H]1CC=CC[C@H]1C(=O)Nc1ccc(Br)cc1 1050163 MCICCZJFQPMTAQ-CVEARBPZSA-N 433.733 5.262 0 50 IKAA Cc1cc(I)ccc1NC(=O)c1ccc(OCc2ccccc2)cc1 1153032 AQPNVQWGNCWNDC-UHFFFAOYSA-N 443.284 5.431 0 50 IKAA ClC(Cl)(Cl)c1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1 1634125 DXUMYHZTYVPBEZ-UHFFFAOYSA-N 433.164 5.352 0 50 IKAA in-vitro CCC(=O)N(CC[C@H](Cc1ccccc1)c1ccc2c(c1)OCO2)Cc1ccccc1F 1815122 GYSIMHAPUDUGFS-JOCHJYFZSA-N 433.523 5.710 0 50 IKAA Cc1nc(SCC(=O)Nc2ccc(-c3ccccc3)cc2)c2c3c(sc2n1)CCC3 1895147 CROZZBWWJPYKGY-UHFFFAOYSA-N 431.586 5.886 0 50 IKAA Cc1cccc(C(=O)N(CCCCN2C(=O)c3ccccc3C2=O)c2ccc(Cl)cc2)c1 3001905 VTEWSGGEYDEHOG-UHFFFAOYSA-N 446.934 5.372 0 50 IKAA CCOc1ccc(NC(=O)CCCCCCCCC(=O)Nc2ccc(OCC)cc2)cc1 5330109 WUOQOXCMMVFWOQ-UHFFFAOYSA-N 440.584 6.182 0 50 IKAA CC(C)c1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1 9846227 AOKSGJMZCVJDBL-UHFFFAOYSA-N 431.586 6.214 0 50 IKAA CCc1ncc(CN2CCC[C@@H](C(=O)Nc3cccc(-c4cc5ccccc5[nH]4)c3)C2)cn1 11764496 DOUKWMQQECUBNC-JOCHJYFZSA-N 439.563 5.038 0 50 IKAA CC(C)c1csc(CN(Cc2cccnc2)C[C@H]2CCCN(C3CCCCC3)C2)n1 12074837 DUWCOAFKRHFXIQ-JOCHJYFZSA-N 426.674 5.708 0 50 IKAA COc1ccc(CNC(=O)c2ccccc2COc2cc(C)ccc2C(C)C)cc1OC 12447316 ROOXVMBDIWXQIP-UHFFFAOYSA-N 433.548 5.645 0 50 IKAA COc1ccc(Cc2nc3ccc(C(=O)NCc4ccc(Cl)s4)cc3o2)cc1OC 12835371 DYIMRIOHZSNGOE-UHFFFAOYSA-N 442.924 5.081 0 50 IKAA COc1cccc(-c2cc3c(c(OC)c2)OCCN(Cc2ccc4ccccc4c2)C3)n1 14889415 FCEQBAFUTCXCMD-UHFFFAOYSA-N 426.516 5.314 0 50 IKAA COc1ccccc1CCC(=O)N1CCOc2c(O)cc(-c3cccc(Cl)c3)cc2C1 14983828 CJTWOZSZXWZEKG-UHFFFAOYSA-N 437.923 5.075 0 50 IKAA O=C1[C@H]2[C@@H](c3cccc4ccccc34)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(F)cc1 229954081 XDVFYFCTFGIXLK-ISJGIBHGSA-N 438.458 5.030 0 50 IKAA COc1ccccc1[C@@H]1CC(c2ccccc2Cl)=NN1S(=O)(=O)c1ccccc1C 253426715 IILRWZVDJABZPJ-NRFANRHFSA-N 440.952 5.197 0 50 IKAA C[C@]12CCC(=O)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@H](OC(=O)CCN3CCCCC3)CC[C@H]12 253487119 FKAJEUFWOXAABF-SMGCRDAUSA-N 429.645 5.386 0 50 IKAA CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]21C 1772820332 IMOCDWIUBNNKCU-KYSSMBTOSA-N 426.729 8.457 0 50 IKAA CCC[C@@H](CC1CCCCC1)C(=O)NC1CC2(CCCN(c3cc(C(F)F)ncn3)C2)C1 1875337622 BLXPBCIKPIPLJF-IXCHTMLJSA-N 448.602 5.666 0 50 IKAA Cc1ccc(C(=O)Nc2sc(SCC(=O)c3ccccc3)nc2-c2ccccc2)cc1 2050024772 LNJPLNLFBJMHHH-UHFFFAOYSA-N 444.581 6.346 0 50 IKAA Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NC2CCCC2)cc1 841975 IWRZBRHBXDFXTM-UHFFFAOYSA-N 448.588 5.063 0 50 IKAA CCOC(=O)c1ccc(NC(=S)NC[C@H](c2ccccc2)c2c[nH]c3ccccc23)cc1 1070112 XAHMTUJMBYRLDO-JOCHJYFZSA-N 443.572 5.463 0 50 IKAA O=C(NC(=S)Nc1ccc2oc(-c3cccc(Cl)c3)nc2c1)c1cccc(Cl)c1 2122066 DVLAAULHQYLDNR-UHFFFAOYSA-N 442.327 5.928 0 50 IKAA Cc1cc(Cl)cc(Br)c1OC(=O)Nc1ccc(Cl)cc1C(F)(F)F 2142478 MZXDNVNBLBZRCG-UHFFFAOYSA-N 443.046 6.694 0 50 IKAA O=C(O[C@@H](C(=O)c1ccccc1)c1ccccc1)c1ccccc1I 2749138 DPIIAFWEUPHXIF-HXUWFJFHSA-N 442.252 5.072 0 50 IKAA Cc1nc(CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCCCC4)cs1 2833461 ZHCDECAUIOPSPK-UHFFFAOYSA-N 439.631 5.773 0 50 IKAA Cc1ccccc1OCC(=O)Nc1cc(-c2nc3ccccc3s2)c(Cl)cc1Cl 2865870 KVZGOKBYKJKEHG-UHFFFAOYSA-N 443.355 6.596 0 50 IKAA CCOc1ccccc1NC(=O)c1c(NC(=O)Cc2ccccc2)sc2c1CCCCC2 2947263 YXIKOWFWEIKLDC-UHFFFAOYSA-N 448.588 5.849 0 50 IKAA CC(=O)n1c(=O)n(-c2ccccc2)c(=O)c2c(-c3ccccc3)c(-c3ccccc3)sc21 2998080 GXTXBHVSOMJJTM-UHFFFAOYSA-N 438.508 5.208 0 50 IKAA O=C(C[C@@H](c1cccc(Cl)c1)[C@@H]1CCCCCCC1=O)c1ccccc1Br 4531637 PUUUZEBCVYVNKE-ICSRJNTNSA-N 447.800 6.999 0 50 IKAA O=C(Nc1ccnn1C1CCN(Cc2cc3ccccc3s2)CC1)c1cccc(F)c1 12704691 RWCOZJFXUIUUDE-UHFFFAOYSA-N 434.540 5.326 0 50 IKAA COc1ccccc1[C@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccccc3)=NN21 13381992 MIPNVFAJZXAGSV-NFBKMPQASA-N 435.321 5.700 0 50 IKAA COc1cc(C(=O)N(C)[C@@H](C)c2cccs2)ccc1OC1CCN(C2CCCC2)CC1 19720408 OAYYZGQKAMHFBV-SFHVURJKSA-N 442.625 5.376 0 50 IKAA COc1ccc([C@@H]2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1ccccn1 22184723 RMXIGZZMFSVCRK-RUZDIDTESA-N 441.487 5.029 0 50 IKAA Cc1cc(C)cc(N2C(=O)C(P3[C@H](C)CC[C@H]3C)=C(P3[C@H](C)CC[C@H]3C)C2=O)c1 40450113 ODYDZUFLMKTRIF-NCXUSEDFSA-N 429.481 6.494 0 50 IKAA CC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2=C(c2ccccc2)c2ccccc2)cc1 225349119 MRUOIWLNCJRXQQ-LSGCGUROSA-N 445.518 5.313 0 50 IKAA CO[C@@H]1C=C2CC[C@@H]3[C@@H]4CC[C@@](O)(CSc5nccn5C)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1 253499017 BNOQCYMVNKKTQV-XYZOHMEFSA-N 430.658 5.221 0 50 IKAA biogenic CC(=O)O[C@@H]1C[C@H]2CCCC[C@]2(C)[C@@H]2CC[C@]3(C)[C@H](CC[C@@H]3[C@H](C)CCCC(C)C)[C@@H]12 257349236 MRVPOLGRRKLUQS-NXODWHERSA-N 430.717 8.039 0 50 IKAA CC(C)(C)OC(=O)N1CCOC[C@H]1c1nc(-c2ccc(NC(=O)C(C)(C)C)cc2)cs1 328597653 IMGGMZZCKDWINN-SFHVURJKSA-N 445.585 5.103 0 50 IKAA COc1ccc([C@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4C(C)C)c(OC)c1 409414545 WYMXHIMALACUKG-HSZRJFAPSA-N 445.519 5.089 0 50 IKAA Cc1cc(C)cc([C@H]2C[C@@H]2C(=O)Nc2nnc(-c3sc(Br)cc3C)s2)c1 1857800685 JNKOUQDSOUXIQM-KGLIPLIRSA-N 448.411 5.697 0 50 IKAA CCC[C@H](CC1CCCCC1)C(=O)NC[C@H]1C[C@@H](C)N(c2ccc3c(n2)CCCC3=O)C1 1875337584 AJLLPZFTSDVOFJ-CEMLEFRQSA-N 439.644 5.318 0 50 IKAA COc1ccc(Br)c2c1CCN([C@H](C)c1nc(-c3ccc(Cl)cc3)no1)C2 2325829089 ZYKDOIVBOHUWGO-GFCCVEGCSA-N 448.748 5.280 0 50 IKAA CC(C)c1cccc(C(C)C)c1NC(=S)N[C@H]1CCN(c2ccc(Cl)cc2F)C1=O 2325862428 TYNWZZTUDMFVDT-IBGZPJMESA-N 448.007 5.818 0 50 IKAA O=C(CSc1nnc2c(n1)[nH]c1ccccc12)N1c2ccccc2Sc2ccccc21 856914 ULLJAIDJPMAGGT-UHFFFAOYSA-N 441.541 5.428 0 50 IKAA biogenic COc1ccc(-n2nc3cc(C)c(NC(=O)c4cc(Cl)ccc4Cl)cc3n2)cc1 1220283 DGJXOESJKWIIPL-UHFFFAOYSA-N 427.291 5.297 0 50 IKAA CCn1cc([C@@H](C)NC(=O)c2ccc(COc3ccc(Br)cc3)cc2)c(C)n1 2786345 QHQOFBVKFIPNPU-OAHLLOKOSA-N 442.357 5.044 0 50 IKAA O=C(Cc1cccc2ccccc12)Nc1nnc(SCc2ccc(Cl)cc2)s1 2835241 WJTGZGIWKYEWBE-UHFFFAOYSA-N 425.966 5.818 0 50 IKAA CCCC[C@@H](C(=O)Nc1ccccc1Cl)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 9202284 XQGRIDCFNNLIAB-KRWDZBQOSA-N 439.726 5.440 0 50 IKAA Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1CN1CCC2(C=Cc3ccccc32)CC1 11661145 IXLWVBMZGGHHEX-UHFFFAOYSA-N 434.923 5.593 0 50 IKAA Cc1cccnc1-c1cccc2c1O[C@@H](CNC(=O)[C@H]1CCCc3c1[nH]c1ccccc31)C2 11791099 ONYICTGGVHGQPW-XXBNENTESA-N 437.543 5.078 0 50 IKAA O=C(OCc1ccccc1)[C@@H](Cc1ccccc1)C(Cc1ccccc1)Cc1ccccc1 12376230 RNUUHVMOJLXHSB-PMERELPUSA-N 434.579 6.690 0 50 IKAA CC(=O)c1cc(CN(C)C[C@H]2CCCN(CCc3cccc(C(F)(F)F)c3)C2)cs1 12431729 RZVREZBKURXSKY-LJQANCHMSA-N 438.559 5.356 0 50 IKAA FC(F)Oc1cccc(-c2cc(-c3cccc(OC(F)F)c3)n(-c3ccccc3)n2)c1 13960769 RBZKLQJTVUVAJJ-UHFFFAOYSA-N 428.385 6.409 0 50 IKAA COc1cccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3C2CCCCC2)c1 19912663 XRHXGICKFIGAPT-GMAHTHKFSA-N 441.369 5.908 0 50 IKAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(C(=O)N2[C@@H](C)CCC[C@@H]2C)cc1 101406684 UIILXEDQKHSJDS-JYJNAYRXSA-N 449.378 5.803 0 50 IKAA C[C@H]1[C@H](C)CCC[C@H]1NC(=O)COc1ccc2c(=O)c(Oc3ccc(F)cc3)coc2c1 224762839 BZRSUEVHRVRBST-VWKPWSFCSA-N 439.483 5.044 0 50 IKAA CCC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 254486006 QHOMXCCLTQDVMP-PALXIUJUSA-N 428.657 6.893 0 50 IKAA O=C(Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1)c1cc(-c2ccccc2)on1 1775974448 RUXVGIMMPVKVQX-UHFFFAOYSA-N 438.892 5.080 0 50 IKAA COc1ccc(Oc2coc3cc(O[C@H](C)C(=O)OC4CCCCC4)ccc3c2=O)cc1 942575 FYGCCBSTPVVYGX-MRXNPFEDSA-N 438.476 5.237 0 50 IKAA CCn1cc([C@H](C)NC(=O)c2cccc(COc3ccc(Br)cc3)c2)c(C)n1 1012147 XYVKHOYRMOBIBP-HNNXBMFYSA-N 442.357 5.044 0 50 IKAA COc1ccc(NC(=O)c2ccco2)cc1NC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl 1115940 KCPRTLDTSBAGQG-LBPRGKRZSA-N 449.290 5.253 0 50 IKAA O=C(Nc1ccc(OCc2ccccc2)cc1)C1CCN(C(=O)c2cccc(Cl)c2)CC1 1162206 RKAJBTXWSHRRNW-UHFFFAOYSA-N 448.950 5.410 0 50 IKAA COc1ccc(-c2cc(C(=O)Nc3ccccc3C(C)C)c3ccccc3n2)c(OC)c1 1200339 PKZHUKWSGOVGCD-UHFFFAOYSA-N 426.516 6.295 0 50 IKAA COc1cccc2c1N(C(=O)COc1ccccc1)C(C)(C)c1ssc(=S)c1-2 1228894 RMPFNXNHEOHSNC-UHFFFAOYSA-N 429.588 5.875 0 50 IKAA Fc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccs2)N2NC=NC2=N3)cc1 2409535 XKPWTXRMDNWYDW-SFTDATJTSA-N 436.899 5.345 0 50 IKAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)NCc1ccc(-c2nc3ccccc3o2)cc1 2879956 SKLIRBXPGSGYLB-CQSZACIVSA-N 441.314 5.885 0 50 IKAA CC(C)(C)c1cc(C(=O)Cn2c(NCCCO)nc3ccccc32)cc(C(C)(C)C)c1O 2900414 ROGJGRWIJLMESO-UHFFFAOYSA-N 437.584 5.014 0 50 IKAA CCCc1sc(NC(=O)c2ccccc2Br)nc1-c1cc(C)ccc1C 2972683 REPUYHMKRKXJMJ-UHFFFAOYSA-N 429.383 6.394 0 50 IKAA Cc1ccc2nc(-c3ccc(NC(=O)c4c(-c5ccccc5)noc4C)cc3)sc2c1 2991715 PYYJKWGSWLNEGJ-UHFFFAOYSA-N 425.513 6.487 0 50 IKAA CSc1ccccc1C(=O)NC[C@H]1Cc2cc(C)cc(-c3cc(C(C)=O)ccc3F)c2O1 11784405 KMEOHWLBZWSQCX-LJQANCHMSA-N 449.547 5.459 0 50 IKAA CN(C[C@@H]1CCCN(CCc2cccc(C(F)(F)F)c2)C1)C(=O)c1ccc(Cl)s1 12028349 SSHONEHXWFQWBC-INIZCTEOSA-N 444.950 5.447 0 50 IKAA COc1ccc2cc(C(=O)[C@@H]3CCCN(C(=O)Nc4c(C)cccc4Cl)C3)ccc2c1 12030906 DTLPMIYMKZEHMW-HXUWFJFHSA-N 436.939 5.937 0 50 IKAA Cc1nn(-c2ccccc2)c2nc(C3CC3)cc(C(=O)Nc3cccc(Cl)c3Cl)c12 13961321 WGHCCRMCACSKML-UHFFFAOYSA-N 437.330 6.165 0 50 IKAA CCc1c(C)sc(NC(=O)[C@@]2(C)CC2(Cl)Cl)c1C(=O)Nc1ccccc1OC 16400371 FPWKQTPHLCDXEI-LJQANCHMSA-N 441.380 5.402 0 50 IKAA CCOC(=O)c1cc(C(=O)c2cccc(C(F)(F)F)c2)n2cnc(-c3ccco3)cc12 19833967 AZMRJJJIBGNPIF-UHFFFAOYSA-N 428.366 5.021 0 50 IKAA Cc1cccc(N2CCN([C@H](c3ccc(F)cc3)c3nnc(-c4ccccc4)o3)CC2)c1C 20178473 WJYADGBJCBQJIT-RUZDIDTESA-N 442.538 5.404 0 50 IKAA aggregator O=C(CC[C@@H]1CCCN(C(=O)c2c(F)cccc2F)C1)Nc1ccc(C(F)(F)F)cc1 39388437 IOAYEYKLGUIXAA-AWEZNQCLSA-N 440.412 5.255 0 50 IKAA c1ccc(P(C2CCCCC2)C2CCCCC2)c(-n2c3ccccc3c3ccccc32)c1 86016272 DGWSERVYJXYEDY-UHFFFAOYSA-N 439.583 8.556 0 50 IKAA Fc1ccc(OC2=CCN(C[C@H]3COC(c4ccccc4)(c4ccccc4)O3)CC2)cc1 95918258 FYZQRYJEDDUFJB-SANMLTNESA-N 431.507 5.111 0 50 IKAA O=C(N[C@]1(C(=O)O)CC[C@H](c2ccccc2)CC1)OCC1c2ccccc2-c2ccccc21 100018553 VRDHFYXVHXGOJV-JWZXCJSOSA-N 441.527 5.706 0 50 IKAA COc1ccc(Oc2cc(CNC(=O)[C@H]3C[C@@H]3c3c(F)cccc3Cl)ccn2)cc1 303928579 ZPKMJLJVYWRZQN-ROUUACIJSA-N 426.875 5.095 0 50 IKAA CCOc1ccc([C@@H]2CC(=O)c3c(nc4oc(-c5ccccc5Cl)cc4c3N)C2)cc1 334160872 NYQYAPFALMDZAX-HNNXBMFYSA-N 432.907 6.042 0 50 IKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C(C)C)[C@H](c3ccc4ncccc4c3)C2=C1O 409413440 DJHWXJYNRXOQFA-DEOSSOPVSA-N 436.515 5.620 0 50 IKAA NC/C(=C\c1ccc(-c2cc(Cl)ccc2Cl)o1)C(=O)Nc1cccc2ncccc12 888088201 OGSNWPNUPKZALC-SDNWHVSQSA-N 438.314 5.782 0 50 IKAA CCOc1ccc(Oc2ccc(C(F)(F)F)cc2NC(=O)N2CCC3(COC3)C2)cc1 1776004102 GGMJKMGZCHYBGM-UHFFFAOYSA-N 436.430 5.151 0 50 IKAA c1ccc([C@H]2COC(c3cccc(-c4cccc(C5=N[C@@H](c6ccccc6)CO5)n4)n3)=N2)cc1 1857523997 IGCOZILWCDLYHM-CLJLJLNGSA-N 446.510 5.180 0 50 IKAA CC(C)c1ccc(NS(=O)(=O)c2cccnc2Oc2ccc(F)cc2)c(C(C)C)c1 1875335720 DNKVWTRCWUGMGK-UHFFFAOYSA-N 428.529 6.061 0 50 IKAA CCC/C=C(\CC(=O)N1CCCC1)c1c(OC)cc(C)c2c1OC1(CCCCC1)CC2=O 2084329455 HXZVVINBPYAHGG-RGVLZGJSSA-N 439.596 5.868 0 50 IKAA CCn1cc([C@H](C)NC(=O)c2ccc(COc3ccccc3Br)cc2)c(C)n1 652888 JKGTYDCEROUVBS-HNNXBMFYSA-N 442.357 5.044 0 50 IKAA O=C(Nc1ccc(F)c(Cl)c1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1cccs1)N2 674650 IEYCDARLMVPTPC-IUODEOHRSA-N 444.841 5.650 0 50 IKAA COc1ccc([C@@H]2[C@H](Oc3ccccc3C)C(=O)N2c2ccc(C)c(Cl)c2)cc1OC 717899 RXLSTMKJZAXMHX-RPWUZVMVSA-N 437.923 5.510 0 50 IKAA COc1ccccc1NC(=O)c1c(NC(=O)c2cccs2)sc2c1CC[C@@H](C)C2 1057509 KQZZIWNKFMPVOD-CYBMUJFWSA-N 426.563 5.448 0 50 IKAA CCOC(=O)c1c(NC(=S)NC(=O)c2cccc3ccccc23)sc2c1CCCC2 1176525 WNDLBTWUWCWCNK-UHFFFAOYSA-N 438.574 5.084 0 50 IKAA COc1c(Cl)cc(C(=O)NC(=S)Nc2ccc(Cc3ccncc3)cc2)cc1Cl 1262997 NAUVIJDLJMCUPI-UHFFFAOYSA-N 446.359 5.115 0 50 IKAA CC[C@H](C)c1ccc(NC(=O)c2cnn3c(C(F)F)cc(-c4ccc(C)cc4)nc23)cc1 2107745 HQUCWWUOFDTBNB-INIZCTEOSA-N 434.490 6.408 0 50 IKAA Cc1ccc([C@H](CC(=O)c2ccc(Br)cc2)Sc2ccc(Cl)cc2)cc1 2582791 ORDGOWSUQMHQGB-QFIPXVFZSA-N 445.809 7.517 0 50 IKAA COc1ccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2Cc2ccc(C)cc2)cc1 2862080 LLYBBOCMHPWIIA-VWLOTQADSA-N 439.511 5.472 0 50 IKAA O=C(NC(=S)Nc1ccc(Br)cc1F)c1ccc(-c2ccccc2)cc1 2882254 GIBMTYIUZHQKMC-UHFFFAOYSA-N 429.314 5.382 0 50 IKAA COc1cccc2cc(-c3nnc(Nc4ccc(Oc5ccccc5)cc4)s3)c(=O)oc12 2956034 YDTRWRDYQUYLMR-UHFFFAOYSA-N 443.484 5.856 0 50 IKAA Cc1cc(C)c2oc(-c3cccc(NC(=S)NC(=O)c4ccccc4Cl)c3C)nc2c1 2982990 HTNKNNPMFMXNPR-UHFFFAOYSA-N 449.963 6.200 0 50 IKAA Clc1ccc(C2=NN3[C@H](c4ccc(Br)cc4)Oc4ccccc4[C@H]3C2)cc1 9035540 FUTWXPSZLPRXIS-IRLDBZIGSA-N 439.740 6.345 0 50 IKAA C/C(=C\c1ccccc1)CN1CCC2(CC1)C[C@@H]2C(=O)NCc1ccccc1C(F)(F)F 11965603 RZARQIUOSSTGJD-QYAIIROKSA-N 442.525 5.527 0 50 IKAA COc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(F)cc4)=NN32)cc1OC 13382006 IPMDGAWFOPGSPG-HYBUGGRVSA-N 438.886 5.739 0 50 IKAA Cc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4cccs4)=NN32)cc1 13513987 FPXPCILUEYYFDG-WIYYLYMNSA-N 425.351 6.061 0 50 IKAA Cc1ccc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(C)cc3)c2Cl)cc1 13960645 JALAGZBIXSMMRY-UHFFFAOYSA-N 427.762 7.783 0 50 IKAA CCCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(C)cn2)c1 16319557 OFWQMMRXOGBWJN-QHCPKHFHSA-N 426.472 5.035 0 50 IKAA O=C(c1ccc(-c2ccccc2)cc1)N1CCN(Cc2cccc(Br)c2)CC1 19790157 WAGKYPMXHWAPTP-UHFFFAOYSA-N 435.365 5.074 0 50 IKAA COc1cc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2ccc(NC(C)=O)cc2)ccc1F 20600142 UDHNSFFOMMTFCY-HHHXNRCGSA-N 443.522 5.422 0 50 IKAA Clc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccccc4Cl)=NN32)c(Cl)c1 25583686 HRVYJLLIFZNVGP-IFMALSPDSA-N 429.734 6.889 0 50 IKAA CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)NCc1ccc(O)c(OC)c1 34098552 QVLMCRFQGHWOPM-SHDWVJIKSA-N 439.640 7.163 0 50 IKAA C/C=C/C[C@@H]1CCCN(C(=O)c2cc(-c3cccc(C(F)(F)F)c3)nc3onc(C)c23)C1 1875318807 VFUKUBOTDGTIFN-QDLOVBKTSA-N 443.469 6.035 0 50 IKAA Cc1ccc(-c2csc(=O)n2CC(=O)Nc2ccc(Oc3ccncc3)c(C)c2)cc1 2325744009 OYGGJAZXZJSJCQ-UHFFFAOYSA-N 431.517 5.020 0 50 IKAA CC(C)(C)c1ccccc1[C@@H](NC(=O)CC12CCC(CC1)C2(C)C)c1ccc(Cl)cc1 2325817728 QKGFUDDPLFEAHL-IJWOKDSUSA-N 438.055 7.450 0 50 IKAA CC1(C)C=C(c2cc(Br)c(C3=CC(C)(C)NC(C)(C)C3)s2)CC(C)(C)N1 752004 POOCWJBLXSCRRR-UHFFFAOYSA-N 437.491 6.378 0 50 IKAA COc1cccc(C(=O)COc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)c1 993031 VSOBIGLHWVSZOB-UHFFFAOYSA-N 430.287 5.516 0 50 IKAA O=C(Nc1nnc(COc2ccc(Cl)cc2)s1)C1c2ccccc2Oc2ccccc21 1119421 RHFHSCZHOSQPHS-UHFFFAOYSA-N 449.919 5.647 0 50 IKAA Cc1c(NC(=O)c2cccc(OCc3ccccc3)c2)cccc1-c1nc2ncccc2o1 1208566 TXJJESUSXOSYPT-UHFFFAOYSA-N 435.483 6.030 0 50 IKAA COc1ccc(C(=O)Oc2ccc3c(=O)c(Oc4ccc5ccccc5c4)coc3c2)cc1 1772413 CIOZCFHCWJPUCG-UHFFFAOYSA-N 438.435 5.966 0 50 IKAA biogenic COc1ccc([C@@H]2Nc3ccc4ccccc4c3-c3c2c(=O)oc2ccccc32)cc1OC 2060681 ODPGCGPIGKKUPB-MHZLTWQESA-N 435.479 6.145 0 50 IKAA Cc1ccc2oc(-c3ccc(/C=C/c4ccc(-c5nc6cc(C)ccc6o5)cc4)cc3)nc2c1 2556772 OKEZAUMKBWTTCR-AATRIKPKSA-N 442.518 8.090 0 50 IKAA Fc1ccccc1Cn1cc(NC(=S)N(Cc2ccccc2)Cc2ccccc2)cn1 2732735 MLHHRPNYKYOWOX-UHFFFAOYSA-N 430.552 5.470 0 50 IKAA CCOc1ccc(CN(CCc2ccc3c(c2)OCO3)Cc2ccc3ccccc3c2)cc1 2752174 NMRBDRXLBYYZIQ-UHFFFAOYSA-N 439.555 6.212 0 50 IKAA CCOc1ccc(NC(=O)CSc2nccc(-c3ccc(Br)cc3)n2)cc1 2805565 DWFUUTFXWPOBCV-UHFFFAOYSA-N 444.354 5.036 0 50 IKAA CCCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC[C@@H]3CC)cc2)cc1 2811850 RKLOGGFAOPOORT-NRFANRHFSA-N 444.597 5.071 0 50 IKAA CCOc1ccccc1-c1nc(-c2ccc(NC(=O)CCc3ccc(OC)cc3)cc2)no1 2849589 YXGRDRIBAQAGAB-UHFFFAOYSA-N 443.503 5.382 0 50 IKAA CCC(c1c(C)n(C)n(-c2ccccc2)c1=S)c1c(C)n(C)n(-c2ccccc2)c1=S 4551905 YPFLXGNONKANMW-UHFFFAOYSA-N 448.661 6.563 0 50 IKAA CCOC(=O)c1c(NC(=S)N2c3ccccc3C[C@H]2C)sc2c1CCCCCC2 5948025 FTZYIKMDTMHIJD-OAHLLOKOSA-N 428.623 5.732 0 50 IKAA O=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1Nc1ccc(Oc2ccccc2)cc1 9350603 CRQSHEJQHWDAPJ-UHFFFAOYSA-N 438.914 7.384 0 50 IKAA CC(=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 12401392 XUGISPSHIFXEHZ-RXOZWRLSSA-N 428.701 7.960 0 50 IKAA biogenic,in-vitro O=C1CCCc2occ(C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3c3ccccc3F)c21 12432397 PDCFMNQCSGHGGL-RUZDIDTESA-N 428.463 5.207 0 50 IKAA CCOc1ccc(NC(=O)c2cn(-c3ccccc3)nc2C23CC4CC(CC(C4)C2)C3)cc1 13959917 DFWQLLNQIPPBGA-UHFFFAOYSA-N 441.575 5.991 0 50 IKAA COc1ccc(CN(C(=O)c2cc(-c3ccccc3)n[nH]2)C2CCCC2)cc1OC(C)C 15071099 NTZPACRBCNHQSF-UHFFFAOYSA-N 433.552 5.458 0 50 IKAA CCn1c(SCc2csc(-c3ccc(C)cc3)n2)nnc1-c1ccc2c(c1)OCO2 17100556 OQXPLXXSSANLTJ-UHFFFAOYSA-N 436.562 5.418 0 50 IKAA O=C1N=C(Nc2ccccc2)N/C1=C/c1cccc(OCc2ccc(Cl)cc2Cl)c1 22023123 NYIMWDWEKSPBAR-CIAFOILYSA-N 438.314 5.511 0 50 IKAA COc1ccc(-c2nc3cc(NC(=O)Cc4ccc(Cl)cc4)ccc3o2)cc1Cl 22215576 WVPCASRGHWLNNX-UHFFFAOYSA-N 427.287 5.991 0 50 IKAA CC(=O)O[C@@H]1C[C@@H]2CC[C@@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@]4(C)CC[C@H]3[C@@]2(C)CC1=O 257348331 DKOFZQMYSDOQHR-QVXXQJAFSA-N 444.700 7.218 0 50 IKAA O=C(O)COc1ccc(-c2csc3ccccc23)cc1CN1CCc2ccccc2C1 299786648 XNVRDEKWYUEBSA-UHFFFAOYSA-N 429.541 5.590 0 50 IKAA O=C1C[C@H](c2ccccc2Br)c2cn(Cc3cccc(F)c3)c3cccc(c23)N1 409415474 LCVJBSLVAYJIGQ-GOSISDBHSA-N 449.323 6.065 0 50 IKAA CC(C)Oc1ccc(C(=O)NC[C@@H](c2ccccc2Cl)c2c[nH]c3ccccc23)cc1 1857799090 NMCHJWOYDVAMNG-QFIPXVFZSA-N 432.951 6.170 0 50 IKAA O=C(Oc1c(Br)cc(Br)c2ccccc12)c1ccccc1Cl 1875325207 UAAJKFRVVRAQFQ-UHFFFAOYSA-N 440.518 6.237 0 50 IKAA COCc1cc(C)nc2sc(-c3nc4ccccc4[nH]3)c(NC(=O)c3ccccc3)c12 717104 IVJMPEPCHSBOBL-UHFFFAOYSA-N 428.517 5.547 0 50 IKAA COc1ccc(NC2=C[C@@H](c3cccc4ccccc34)N(c3ccc(OC)cc3)C2=O)cc1 1061505 LXYJQHIAWSPLLQ-MHZLTWQESA-N 436.511 5.941 0 50 IKAA COc1ccc(CC(=O)Nc2ccc(-c3noc(Cc4ccc(Cl)cc4)n3)cc2)cc1 1114535 FIGISVRXYYFBOG-UHFFFAOYSA-N 433.895 5.171 0 50 IKAA O=C(Nc1ccc(NC(=O)c2cc(Br)ccc2Cl)cc1)c1cccs1 1180516 UKKYGEUKLZRNCF-UHFFFAOYSA-N 435.730 5.669 0 50 IKAA O=C(c1ccc(Br)cc1)c1ccc(C(=O)c2ccc(Br)cc2)cc1 1627146 NLWHQOBLFPHATE-UHFFFAOYSA-N 444.122 5.674 0 50 IKAA O=c1c2ccccc2nc(-c2ccc(Cl)cc2)n1CCCOc1ccccc1Cl 1783001 WZBVFPHCQDQBAG-UHFFFAOYSA-N 425.315 5.839 0 50 IKAA CCOC(=O)[C@@H](Oc1ccc2cc(-c3ccc(OC)cc3)c(=O)oc2c1)c1ccccc1 2586402 LYJJFSAWEXDBCK-DEOSSOPVSA-N 430.456 5.152 0 50 IKAA COc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1cc(C)cc(C)c1 2854058 LCMBMIXFWASXDA-UHFFFAOYSA-N 447.585 5.716 0 50 IKAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cc(Cl)ccc3C)ccc2C)c(C)c1 2888930 QYKOMJJDGIEDRS-UHFFFAOYSA-N 442.968 5.627 0 50 IKAA O=C(O)COc1cccc(-c2ocnc2-c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1 3786283 DSRSEEYZGWTODH-UHFFFAOYSA-N 438.439 5.794 0 50 IKAA in-vitro COc1ccc(CCN2CCC(CN(C)Cc3nc(-c4cccs4)oc3C)CC2)cc1 12454850 BOOQATCESWTTKY-UHFFFAOYSA-N 439.625 5.107 0 50 IKAA Cc1[nH]c2c(C(=O)NC[C@H](C)Oc3cccc(CN(C)Cc4ccoc4)c3)cccc2c1C 14999846 GPVLMJXRUOXAAN-SFHVURJKSA-N 445.563 5.207 0 50 IKAA O=C(Nc1ccc(Oc2ccccc2)cc1)C1CCC(N2C(=O)[C@H]3CCCC[C@H]3C2=O)CC1 17987124 APSPTYBBSCBBKP-KNZRVBFXSA-N 446.547 5.151 0 50 IKAA Brc1ccc2c(c1)[C@H]1CC(c3ccccc3)=NN1[C@@H](c1ccc3c(c1)OCO3)O2 19893353 HFPTUUXSQVVIBT-AUSIDOKSSA-N 449.304 5.420 0 50 IKAA Cc1cc(NC(=O)c2cc3c(C(F)(F)F)nn(-c4ccccc4)c3s2)nn1C(C)C 20616289 YPWKADKTQCICGW-UHFFFAOYSA-N 433.459 5.444 0 50 IKAA COc1cccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(C)cc2)c1 25581962 GHKXUFSXILJKKG-LADGPHEKSA-N 449.348 6.008 0 50 IKAA COc1cccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc(Br)cc2)c1 25782313 SUCUEGGCGSMLNP-JTHBVZDNSA-N 435.321 5.700 0 50 IKAA C[C@@H](c1ccccc1)N1CCn2c(nc3cc(NC(=O)c4ccccc4Cl)ccc32)C1 55236362 JSWWRHWNAPTFLN-KRWDZBQOSA-N 430.939 5.519 0 50 IKAA O=C(OC(c1ccccc1)c1ccccc1)c1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1 100987218 KDDHFYXQTJQMIO-PSWAGMNNSA-N 437.495 5.089 0 50 IKAA CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCC(=O)[C@@](C)(O)[C@@H]3CC[C@]21C 169673373 WQSYKNUUKPIYHA-DDEAWHBVSA-N 428.701 7.182 0 50 IKAA biogenic CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)[C@H]1[C@H]([Si](C)(C)C)C1(c1ccccc1)c1ccccc1 169828969 UYFKPUBFKFZHOF-ZXTWZYEISA-N 448.723 7.315 0 50 IKAA C[C@@H](n1nc(-c2ccnc(-n3cncn3)c2)nc1-c1cccc(C(C)(C)C)c1)C(F)(F)F 1875349241 RKVWTAGSFIKBDY-CQSZACIVSA-N 441.461 5.009 0 50 IKAA CS(=O)(=O)Nc1ccc(-c2csc(Nc3nc(-c4ccc(F)cc4)cs3)n2)cc1 2325823795 FGGWYHFYYAJYCF-UHFFFAOYSA-N 446.554 5.188 0 50 IKAA O=C(N[C@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl)c1cnn2ccccc12 2325825045 BEACSKQDMZFFSZ-JOCHJYFZSA-N 438.314 5.095 0 50 IKAA COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1cc(Cl)c(OC)c(Cl)c1 812072 YJIYUBFFSSNFLC-UHFFFAOYSA-N 435.263 5.108 0 50 IKAA CC(C)c1ccccc1NC(=O)Cn1cnc2scc(-c3ccc(Cl)cc3)c2c1=O 955643 DVAUZOFGWHZWSQ-UHFFFAOYSA-N 437.952 5.541 0 50 IKAA Cc1cc(C)c2oc(-c3ccc(C)c(NC(=O)c4ccc(Br)o4)c3)nc2c1 989965 FPSGTDVZJHUNGJ-UHFFFAOYSA-N 425.282 6.028 0 50 IKAA Cc1ccc(N[C@@H](c2ccc(OC(F)F)cc2)n2nc(C)c(Br)c2C)cc1 2732100 IQMINJVWQUUZMB-LJQANCHMSA-N 436.300 5.831 0 50 IKAA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccc(Cl)cc3)c2C(=O)N2CCCC2)C1 2983949 QJJWFLMLLMESOI-MRXNPFEDSA-N 445.028 6.041 0 50 IKAA CC(=O)Nc1ccc(Nc2nc3ccccc3nc2Nc2ccc(NC(C)=O)cc2)cc1 3880446 RHSIRAPAIBMLSD-UHFFFAOYSA-N 426.480 5.034 0 50 IKAA COc1ccc(-c2ccccc2NC(=O)[C@H]2CCCN(Cc3ccccc3OC)C2)cc1 12229182 LBCCVJZUKKLESZ-QFIPXVFZSA-N 430.548 5.222 0 50 IKAA Clc1ccc(Cc2nnc(SCc3ccc(I)cc3)o2)cc1 16399489 YPFDRHIYPIGEOG-UHFFFAOYSA-N 442.709 5.211 0 50 IKAA S=c1[nH]nc(CSCc2ccccc2Br)n1Cc1ccc(Cl)cc1 19632573 UFMBNBCXMGARIQ-UHFFFAOYSA-N 440.819 5.838 0 50 IKAA Cc1ccc(CSCc2nnc(S)n2-c2ccc(Br)cc2Cl)cc1 19632579 UUGYKWYIEAUPJI-UHFFFAOYSA-N 440.819 5.714 0 50 IKAA CC(C)(C)Sc1cc(SC(C)(C)C)c(SC(C)(C)C)cc1SC(C)(C)C 26897745 LOCUYYPERSWXJI-UHFFFAOYSA-N 430.814 9.249 0 50 IKAA in-vitro COc1cc2c(cc1OC)[C@@H](c1ccc3c(c1)c1ccccc1n3C)O[C@@H]1CCCC[C@@H]21 169678574 DWQSSIFTRHQFQG-QABSLLFYSA-N 427.544 6.495 0 50 IKAA CC(=O)OC1=CCC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]2CC[C@@]2(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]32)C1 257348337 DOZKIOWESDDEID-CGBASGIPSA-N 442.728 8.555 0 50 IKAA O=C(c1ccc(-n2cnc3ccccc32)nc1)N1CC[C@@H](c2cccc(C(F)(F)F)c2)C1 784534371 YPTAZKFSQGKVKK-GOSISDBHSA-N 436.437 5.069 0 50 IKAA CCSc1cccc(Cc2nc(-c3cc4cc(Br)ccc4[nH]c3=O)no2)c1 2325863187 ZFAYIPQZUGRXQZ-UHFFFAOYSA-N 442.338 5.043 0 50 IKAA COc1ccc(CN(C)C(=O)c2ccc(-c3ccc(SC)cc3)cc2OC)cc1F 2325900016 ICQOKHYMAMTLKW-UHFFFAOYSA-N 425.525 5.504 0 50 IKAA C[C@@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)N1CCc2ccccc2C1 901100 VFCPIADYIAKBPO-OAHLLOKOSA-N 443.494 5.228 0 50 IKAA Cc1c(NC(=S)NC(=O)c2cc3ccccc3o2)cccc1-c1nc2ncccc2o1 1175044 RLDWAXWRJDDCHR-UHFFFAOYSA-N 428.473 5.071 0 50 IKAA CCCCSc1nnc2c(n1)O[C@@H](c1ccc(C)s1)N(C(C)=O)c1ccccc1-2 2094936 BAYUNJCOKGDULF-FQEVSTJZSA-N 426.567 5.245 0 50 IKAA Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1NC(=O)c1ccc(C(C)(C)C)cc1 2170479 LDPOQWNTRRGURO-UHFFFAOYSA-N 442.603 7.095 0 50 IKAA Cc1ccc(F)cc1NC(=O)CCCSc1nc(-c2ccco2)cc(C(F)(F)F)n1 2887820 HDDSYKKOOYKOKB-UHFFFAOYSA-N 439.434 5.714 0 50 IKAA O[C@H](Cn1nc(-c2ccccc2)cc1-c1ccccc1)Cn1c2ccccc2c2ccccc21 2968259 ATMQAMBJEBBPPX-DEOSSOPVSA-N 443.550 6.386 0 50 IKAA O=C1OC(c2ccc(Cl)cc2)=N/C1=C/c1cccc(OCc2cccc3ccccc23)c1 2984554 NXEBYZNSFWYTJZ-PCLIKHOPSA-N 439.898 6.417 0 50 IKAA Cc1cc2nc3s/c(=C\c4ccc(-c5cc(Cl)cc(Cl)c5)o4)c(=O)n3c2cc1C 3004068 WEFYYXSPTXMBGD-JMIUGGIZSA-N 441.339 5.641 0 50 IKAA COc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2ccc(Cl)cc2)cc1 4201893 AYPMXCIGTQUCFB-RPWUZVMVSA-N 442.906 5.153 0 50 IKAA Cc1cccc(NC2=C[C@H](c3cccc(Br)c3)N(c3cccc(C)c3)C2=O)c1 8590139 NAAOUOCATOCIFX-HSZRJFAPSA-N 433.349 6.150 0 50 IKAA aggregator Cc1ccsc1C(=O)NC[C@@H](C)Oc1ccc(CN2CCC(c3ccccc3)CC2)cc1 14999997 MIRIHFBWBVXHFH-OAQYLSRUSA-N 448.632 5.633 0 50 IKAA CCCCC(=O)N[C@H](NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl 15777211 DNGYSHANQPQRCV-MRXNPFEDSA-N 432.804 5.129 0 50 IKAA Cc1cc(C)nc(NC2=N[C@H]3CCCC[C@@H]3N2C(=O)Nc2ccc(Cl)c(Cl)c2)n1 17196247 ASRFVHXSSDGGPS-IRXDYDNUSA-N 433.343 5.027 0 50 IKAA O=c1c2cc(Cc3ccccc3)sc2[nH]c(=S)n1-c1ccc(Cc2ccncc2)cc1 19634717 ULEKCHCIRAESGX-UHFFFAOYSA-N 441.581 5.686 0 50 IKAA CCc1c(C)sc(NC(=O)[C@H]2CC(C)=C(C)C[C@@H]2C(=O)O)c1C(=O)NC1CCCCC1 19645114 DRQUQAOILSFVDW-OALUTQOASA-N 446.613 5.067 0 50 IKAA COc1cccc(-c2nc(CN3CCC[C@@H](COc4cccc(C)c4)C3)c(C)o2)c1OC 20600287 XQUVXWJYLDLEPA-HXUWFJFHSA-N 436.552 5.267 0 50 IKAA Cc1ccc(N2CCN(Cc3nc(C(c4ccccc4)c4ccccc4)no3)[C@H](C)C2)cc1 55042659 IDFNGHDVQTTWET-JOCHJYFZSA-N 438.575 5.269 0 50 IKAA Fc1ccc(C2=NN3[C@H](c4c(F)cccc4Cl)Oc4ccc(Cl)cc4[C@H]3C2)cc1 100671247 JMTIOEPSSCCSQK-KNQAVFIVSA-N 431.269 6.514 0 50 IKAA CCOc1ccc(C2=NN3[C@@H](C2)c2cccc(OC)c2O[C@H]3c2cccc(OC)c2)cc1 245253836 HAOLSZMHWDKLOT-OZXSUGGESA-N 430.504 5.345 0 50 IKAA COc1cccc(CC[C@@]2(O)CCC[C@@H]3[C@H]2CCC[C@@]3(O)CCc2cccc(OC)c2)c1 247907086 IPWGEHIMZTUZSY-HPQIJTKRSA-N 438.608 5.332 0 50 IKAA CC[C@H](CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 253609482 VGSSUFQMXBFFTM-UEBAZAQJSA-N 448.732 6.190 0 50 IKAA endogenous,in-man O=C(O[C@@H](c1ccc(Br)cc1)c1ccns1)c1csc2ccccc12 2325874386 KSYZIWZJHHQFAW-SFHVURJKSA-N 430.348 6.067 0 50 IKAA O=C(NC1CCCCC1)c1cc2nc(-c3ccc(Cl)s3)cc(C(F)(F)F)n2n1 654200 FVPQSEWUSCCWGC-UHFFFAOYSA-N 428.867 5.193 0 50 IKAA O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 951168 IHJOPVNTSLHRLN-UHFFFAOYSA-N 444.796 5.412 0 50 IKAA CCOc1ccc(-c2cc(C(=O)Nc3ccc4c(c3)OCCO4)c3ccccc3n2)cc1 994504 CNAHVZMKFXIPHN-UHFFFAOYSA-N 426.472 5.324 0 50 IKAA aggregator COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(C)s3)nc3ccccc23)CC1 996120 PXQHHRIFPFGCRP-UHFFFAOYSA-N 443.572 5.243 0 50 IKAA Cc1cccc(-c2nnc(SCC(=O)Nc3cc(F)ccc3C)n2-c2ccccc2)c1 1120525 UHPRDBRVCYOUTC-UHFFFAOYSA-N 432.524 5.421 0 50 IKAA COc1ccc(C(=O)Nc2ccc3oc(-c4ccc(C)cc4)nc3c2)cc1Br 1187361 XPEFCIBUHJGWJR-UHFFFAOYSA-N 437.293 5.827 0 50 IKAA O=C(Nc1sc2c(c1C(=O)Nc1ccc(Cl)cc1)CCCCC2)c1cccs1 2062106 ONHSEUKGZNYNBQ-UHFFFAOYSA-N 430.982 6.237 0 50 IKAA O=c1c2ccccc2nc(SCc2cccc3ccccc23)n1-c1ccc(Cl)cc1 2259135 FHKWDYPDRXTRQT-UHFFFAOYSA-N 428.944 6.485 0 50 IKAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccccc1I 2850579 AILGFDCPTPSDJQ-SECBINFHSA-N 436.076 5.004 0 50 IKAA CSc1ncc(Cl)c(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)n1 2884579 RKPGNAXWWDXJMB-UHFFFAOYSA-N 426.954 5.689 0 50 IKAA O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 4218169 BQIZNDWONIMCGM-QHCPKHFHSA-N 443.524 5.436 0 50 IKAA in-vitro CCN(CC)CCON(CCC(c1ccccc1)c1ccccc1)[C@H](C)c1ccccc1 5591594 LFMPJPVRZAGMDH-RUZDIDTESA-N 430.636 6.545 0 50 IKAA COc1ccccc1NC(=O)Nc1ccnn1C1CCN(C/C=C/c2ccc(F)cc2)CC1 12430545 SKVFEBFELOZPBG-SNAWJCMRSA-N 449.530 5.025 0 50 IKAA O=C(Nc1ccc(O)cc1)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl 13574228 QAGLEDVLRADFOI-UHFFFAOYSA-N 438.818 5.088 0 50 IKAA CC(C)(C)OC1CCC(NC(=O)OCC2c3ccccc3-c3ccccc32)(C(=O)O)CC1 15446449 YMQRJERGWQZQTG-UHFFFAOYSA-N 437.536 5.106 0 50 IKAA COc1ccc2ccccc2c1[C@H]1NC(=O)NC(C)=C1C(=O)Nc1cc(Cl)ccc1C 15746507 UKBFFYZSINLRMY-QFIPXVFZSA-N 435.911 5.077 0 50 IKAA O=c1c2cc(-c3ccccc3)sc2nc(S)n1-c1ccc(Cc2ccncc2)cc1 17095541 RKPRVPLOZSHPOY-UHFFFAOYSA-N 427.554 5.389 0 50 IKAA CCC(=O)N1CCOc2c(O)cc(-c3cccc4c3Sc3ccccc3S4)cc2C1 20271553 USNIHILYFTZHTE-UHFFFAOYSA-N 435.570 5.806 0 50 IKAA CCc1ccc(CN2CCC[C@@H](c3nc(-c4ccncc4)ncc3-c3ccccc3C)C2)o1 20452179 RGONRIVQJILZRH-JOCHJYFZSA-N 438.575 6.049 0 50 IKAA Fc1ccc(-n2nc(C3CC3)c3c(C(F)F)cc(-c4ccc(Cl)c(Cl)c4)nc32)cc1 20615158 BFVKNFWMJVMABN-UHFFFAOYSA-N 448.275 7.348 0 50 IKAA CCCCCN(CCCCC)C[C@@H](C)NC(=O)c1ccn(COc2cc(C)cc(C)c2)n1 20617995 DCCUGHULFJPTPA-HSZRJFAPSA-N 442.648 5.337 0 50 IKAA Fc1cccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccccc2F)N2NC=NC2=N3)c1 25783929 MTHWFNCRTHBAJG-XZOQPEGZSA-N 448.860 5.422 0 50 IKAA COc1ccc(CN2CCC[C@@H](c3n[nH]cc3-c3cccc(C(F)(F)F)c3)C2)cc1O 42995763 GOSLXGGIPJMYSR-QGZVFWFLSA-N 431.458 5.189 0 50 IKAA CN(C)c1cccc(C2=NN(C(=S)NCc3ccccc3)[C@@H](c3ccc(Cl)cc3)C2)c1 225496424 JOJGPULOUJCMJZ-XMMPIXPASA-N 449.023 5.632 0 50 IKAA O=C(c1cc2ccccc2n1Cc1ccncc1)N(Cc1ncc[nH]1)c1cccc(Cl)c1 1875346916 OPLNGXPGBIXENT-UHFFFAOYSA-N 441.922 5.308 0 50 IKAA O=C(O)c1c(Br)c2ccccc2n1Cc1cc(Br)ccc1F 1875375592 FLUWWDDFUYMUSA-UHFFFAOYSA-N 427.067 5.052 0 50 IKAA CCOc1cccc(-c2cc(C(=O)Nc3ccon3)c3cc(Br)ccc3n2)c1 685941 IGZSWABNJROYPC-UHFFFAOYSA-N 438.281 5.303 0 50 IKAA Cc1ccc(NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 1176205 KWCLIVIGXUMYTL-UHFFFAOYSA-N 449.359 5.136 0 50 IKAA Cc1ccc(SCc2nnc(SCC(=O)c3ccccc3)n2-c2ccccc2)cc1 2384478 RQDAPLHQQQVSSP-UHFFFAOYSA-N 431.586 5.843 0 50 IKAA CCCCSc1nnc2c(n1)O[C@H](c1ccc(Br)o1)Nc1ccccc1-2 2919692 IYMFTQFMAVCNGF-MRXNPFEDSA-N 433.331 5.289 0 50 IKAA O=C(C[C@@H](c1ccc(Br)cc1)[C@@H]1CCCCCCC1=O)c1ccccc1Cl 4531634 OONLQIVENUSPJG-ICSRJNTNSA-N 447.800 6.999 0 50 IKAA CC(C)CNC(=O)c1cccc(NC(=O)CSCc2c(Cl)cccc2Cl)c1 9225064 IHLXVGJGLDILIY-UHFFFAOYSA-N 425.381 5.251 0 50 IKAA COc1ccc(C)cc1NC(=S)N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 19645271 BAZBDOLDCWIEBP-UHFFFAOYSA-N 446.616 5.349 0 50 IKAA Brc1ccccc1CN1CCN(Cc2cccc(Oc3ccccc3)c2)CC1 19789538 WBPGVECLLIMNMW-UHFFFAOYSA-N 437.381 5.559 0 50 IKAA O=C(OCC1c2ccccc2-c2ccccc21)N1CCC(C(=O)O)(c2ccc(F)cc2)CC1 39959779 DPGFVVPTWGNEHH-UHFFFAOYSA-N 445.490 5.193 0 50 IKAA COc1ccc([C@]23Oc4ccccc4[C@@H](c4ccc(C)cc4)[C@@H]2C3(Cl)Cl)cc1OC 101644108 LVZMIAHNYYARKX-SGNDLWITSA-N 441.354 6.236 0 50 IKAA O=C(Nc1ccc(Cc2ccc(NC(=O)C3[C@@H]4CCCC[C@@H]34)cc2)cc1)C1[C@@H]2CCCC[C@@H]12 229900003 KZJDDLZDKVGKTB-ZGFBMJKBSA-N 442.603 6.027 0 50 IKAA Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(C(C)(C)C)cc4)[C@H]3C2=O)cc1 245311698 QMPCFFAWGGZZJL-UBFVSLLYSA-N 440.543 5.344 0 50 IKAA CCOc1ccc2nc(SCc3nc(O)c4c5c(sc4n3)CCCC5)sc2c1 334163572 XMNPYQAMUDYIGY-UHFFFAOYSA-N 429.592 5.576 0 50 IKAA CC(C)c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)CNC(=O)c1n[nH]c2c1CCCCC2 888090509 DXUWTLAZAAMRFS-OWPQXHQJSA-N 447.667 6.242 0 50 IKAA CCOc1cc(Br)ccc1CSCc1ccn(-c2c(F)cccc2F)n1 1875341438 SZPGVHWXGAZQFH-UHFFFAOYSA-N 439.325 5.745 0 50 IKAA O=C(N[C@H](Cc1ccc(Cl)cc1)C1CCCCC1)c1nnc2c(F)cccc2c1O 2325842557 APBQYWLSVPYISL-LJQANCHMSA-N 427.907 5.049 0 50 IKAA COc1cccc(C(=O)Nc2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3)cc2)c1 1429790 NJZQCEPZLZBLFG-UHFFFAOYSA-N 437.421 5.819 0 50 IKAA aggregator CCn1c2ccccc2c2cc(NC(=O)c3c(-c4ccccc4Cl)noc3C)ccc21 1825919 WIAZFFAYLNJYHG-UHFFFAOYSA-N 429.907 6.684 0 50 IKAA CCCCCCc1cc2c(=O)c(-c3csc(C)n3)coc2cc1O[C@H](C)C(=O)OCC 1886804 WDTQUEVGFRWBMY-OAHLLOKOSA-N 443.565 5.678 0 50 IKAA biogenic CCCCC(=O)Nc1cccc(NC(=S)NC(=O)c2cc3ccccc3cc2OC)c1 2223129 LLULKRSJHGBBGF-UHFFFAOYSA-N 435.549 5.104 0 50 IKAA COc1ccc(C(=O)CCNc2ccc(SCc3ccc(Cl)c(Cl)c3)cc2)cc1 2544814 GBGQGEWGGNORNL-UHFFFAOYSA-N 446.399 6.979 0 50 IKAA CC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1nc(-c2cc(OC)ccc2OC)cs1 2789212 XFHKTWDLQRLKGM-FQEVSTJZSA-N 426.538 5.240 0 50 IKAA CCOC(=O)C1=CN(Cc2ccc(Cl)cc2)C=C(C(=O)OCC)C1c1ccc(C)s1 2797096 VMXHYMBADKLPQJ-UHFFFAOYSA-N 445.968 5.203 0 50 IKAA Fc1ccccc1[C@H]1C2=C(N=C3NC=NN31)c1cc(Cl)ccc1O[C@@H]2c1ccccc1 2917962 SICBCJXSZQBNOK-XZOQPEGZSA-N 430.870 5.283 0 50 IKAA COc1ccc(Br)cc1C(=O)Nc1ccc(-c2nc3ccccc3s2)cc1 2971928 WNPRQVMJLZSJOS-UHFFFAOYSA-N 439.334 5.987 0 50 IKAA O=C(COc1ccccc1Cl)Nc1ncc(Cc2ccc(Br)cc2)s1 11565540 RLAYJUDLCFRDCU-UHFFFAOYSA-N 437.746 5.167 0 50 IKAA Cc1nc(CC(=O)N(Cc2cccc(OCCc3cccs3)c2)C2CCCC2)cs1 15001064 GISNZPBAYQEUFC-UHFFFAOYSA-N 440.634 5.648 0 50 IKAA O=C(Nc1cccc(NC(=O)c2cncc(Br)c2)c1)c1cccc(Cl)c1 16346625 FMVPEDIRLUHFCN-UHFFFAOYSA-N 430.689 5.002 0 50 IKAA COc1ccc(-c2cc(C(=O)NC3C4CC5CC(C4)CC3C5)c3ccccc3n2)cc1OC 16392097 XXCJXVNVKBTZPX-UHFFFAOYSA-N 442.559 5.474 0 50 IKAA Cn1nccc1C(=O)Nc1sc2c(c1C(=O)Nc1ccc(Cl)cc1Cl)CCCC2 20427508 NIOIBEDUDWTSOB-UHFFFAOYSA-N 449.363 5.172 0 50 IKAA O=S(=O)(c1cc(Cl)cc(Cl)c1)c1cnc2cc(Cl)c(F)cc2c1Cl 263616918 LEWGLWQGBWPUGU-UHFFFAOYSA-N 425.095 5.820 0 50 IKAA COc1ccc(N2C(=O)CC[C@@H](c3nc(C4CCCC4)no3)[C@@H]2c2ccccc2OC)cc1 904355780 ATSBEQBCDBLYAS-QPPBQGQZSA-N 447.535 5.396 0 50 IKAA COc1ccc(-c2cc(NC(=O)c3cc(NC(=O)CC(C)C)ccc3Cl)ncn2)cc1 1875356140 HCSLSMQRMGBOKD-UHFFFAOYSA-N 438.915 5.043 0 50 IKAA O=C1c2ccccc2C(=O)N1c1ccccc1-c1csc(-c2ccc(O)c(Cl)c2)n1 2325853165 GCFSMMINZKEBTH-UHFFFAOYSA-N 432.888 5.637 0 50 IKAA CNC(=O)c1ccccc1[C@H](c1ccccc1)[C@@H](O)c1ccc(OCc2ccccc2)cc1 641285 AQUFUTNOSNFEKQ-NSOVKSMOSA-N 437.539 5.491 0 50 IKAA CSc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nc4ccccc4n32)cc1 1080761 RMNYILGLPJMBOM-HSZRJFAPSA-N 426.545 5.686 0 50 IKAA O=C(CSc1nc2ccccc2s1)Nc1ncc(Cc2ccccc2Cl)s1 1153097 YRRSREGEVTYTRY-UHFFFAOYSA-N 431.995 5.728 0 50 IKAA O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1ccc(F)c(Cl)c1 2143652 LFUBUEWOLGWXBL-UHFFFAOYSA-N 431.461 6.043 0 50 IKAA CCOC(=O)CCc1c(C)c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2oc1=O 2149058 UBSWVZZTGHOAIS-UHFFFAOYSA-N 435.303 5.483 0 50 IKAA biogenic Cc1ccc2nc(-c3ccc(NC(=O)[C@@H](C)Oc4ccc(Cl)c(C)c4)cc3)sc2c1 2761776 BQJHHEMKEDYDCV-MRXNPFEDSA-N 436.964 6.640 0 50 IKAA O=C(CSc1nnc(-c2ccc(Cl)cc2)n1C1CCCCC1)c1ccc(Cl)cc1 2810498 VXPZUHUENSQHGW-UHFFFAOYSA-N 446.403 6.732 0 50 IKAA CCCCCC(=O)N[C@H](Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl 3092404 KUZKGJDZLPDFAX-ZDUSSCGKSA-N 440.120 6.164 0 50 IKAA c1ccc(Oc2cccc(CN3CCC(N4CCN(c5ccccc5)CC4)CC3)c2)cc1 4549207 ZBSGVXKIIFBCSW-UHFFFAOYSA-N 427.592 5.266 0 50 IKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3C(=O)c2ccc(F)cc2)cc1 6924961 FJBMAEXNZBYBBQ-XUZZJYLKSA-N 436.870 5.240 0 50 IKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3C2CCCCC2)cc1 6924999 IMLSMVPEHSIEGN-FYYLOGMGSA-N 441.369 5.908 0 50 IKAA CCCSc1nnc2c(n1)O[C@H](c1cccs1)Nc1ccc(Br)cc1-2 8589910 OFZIFCRINFZUBS-OAHLLOKOSA-N 435.372 5.368 0 50 IKAA O=C(Nc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1)c1ccc(Cl)c(Cl)c1 9287716 OQVVJZDEKINNDQ-UHFFFAOYSA-N 429.259 5.196 0 50 IKAA COc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)CCc2cccs2)c(F)c1 11842839 LMCHXCZIMKOSMR-RUZDIDTESA-N 434.536 5.484 0 50 IKAA O=C(c1nc2sccn2c1CN1CCC[C@H]1c1ccc(F)cc1)N1CCCCCCC1 12314338 GUMJGVBBMBVTCM-FQEVSTJZSA-N 440.588 5.278 0 50 IKAA COc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2ccc(CC(C)C)cc2)CC1 15071223 DRGOXHNDSUZNOO-UHFFFAOYSA-N 446.595 5.180 0 50 IKAA COc1c(Cl)cc(C(=O)Nc2ccc(C)c(NC(=O)c3ccccc3)c2)cc1Cl 15723919 FUAUXGRQIVYHAM-UHFFFAOYSA-N 429.303 5.815 0 50 IKAA O=C(CSCc1c(F)cccc1Cl)Nc1ccccc1C(=O)NC1CCCCC1 16393709 UCQZQROFAKWIFY-UHFFFAOYSA-N 434.964 5.414 0 50 IKAA COc1ccc(COCC[C@@H](C)CCC(=O)N2C(=O)O[C@@H](c3ccccc3)[C@H]2C)cc1 43763645 CUIRVLVGELIVLY-XLNZFTOWSA-N 425.525 5.127 0 50 IKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H]([C@H](C)CCCC(C)C)CC[C@@H]4[C@@H]3CC[C@@]2(O)C1 257350399 XGBHFLNWQIPOQW-AGPIFURBSA-N 446.716 7.154 0 50 IKAA O=C(NCc1cccc(C(F)(F)F)c1)c1ccc(Oc2cccc(Cl)c2Cl)nn1 1875335003 OLSFDHGUYSEHPV-UHFFFAOYSA-N 442.224 5.525 0 50 IKAA Cc1n[nH]c(C)c1[C@@H]1CCCCCN1C(=O)c1cc(Cl)ccc1Oc1ccc(F)cc1 1875346496 FUSYCCOAQJATRM-NRFANRHFSA-N 441.934 6.369 0 50 IKAA CC(C)C[C@H](C(=O)N1CCOc2ccccc2[C@@H]1C(F)(F)F)c1ccc(Cl)cc1 2325817607 FYUXCHXPSLTJNL-AZUAARDMSA-N 425.878 5.994 0 50 IKAA CC(C)c1ccc([C@H](CNC(=O)C=C2CCCC2)NC(=O)c2snc3ccccc23)cc1 2325862435 UAWSFMMFNYZJQH-QHCPKHFHSA-N 447.604 5.507 0 50 IKAA COc1cc2c(-c3ccccc3OC)nc3[nH]nc(Cc4ccccc4)c3c2cc1OC 690006 HQBXEEPSKQSSKK-UHFFFAOYSA-N 425.488 5.395 0 50 IKAA Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3ccc4ccccc4c3)cc2)CC1 738586 ZKAIQUWKANHAOK-UHFFFAOYSA-N 449.554 5.363 0 50 IKAA COC(=O)c1sccc1NC(=O)c1cc(-c2ccc(OC)cc2OC)nc2ccccc12 994744 XMEHHNQBFBBGFP-UHFFFAOYSA-N 448.500 5.019 0 50 IKAA Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NCc4ccccc4Cl)c3N2)cc1 1070280 CMPXQTNSKIDVIX-RBUKOAKNSA-N 448.876 5.435 0 50 IKAA CCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nnc1-c1ccc(OC)cc1 1129134 LTWQWJQEPPVNKQ-UHFFFAOYSA-N 437.352 5.011 0 50 IKAA CC[C@H](Oc1ccc2c(=O)c(-c3ccccc3OC)coc2c1)C(=O)OCc1ccccc1 1770198 IVBLZCQYAWWDOW-QHCPKHFHSA-N 444.483 5.369 0 50 IKAA biogenic Cc1ccc(C(=O)[C@@H](OC(=O)c2ccccc2NC(=O)c2ccccc2)c2ccccc2)cc1 1839109 SSWIUIBFKFPANE-MHZLTWQESA-N 449.506 6.028 0 50 IKAA O=C(Nc1ccccc1Nc1cc(-c2ccccc2)nn1-c1ccccc1)c1ccccc1 2473143 AQIZRILLANVGSL-UHFFFAOYSA-N 430.511 6.535 0 50 IKAA CCOc1cc(CN[C@H](C)c2ccccc2)cc(I)c1OC(C)C 2863714 YQOQQCJSJXOSBT-OAHLLOKOSA-N 439.337 5.328 0 50 IKAA O=C(NCC1(c2ccccc2)CC1)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1 2883428 KHFWLDBEYVJIAL-UHFFFAOYSA-N 439.342 5.707 0 50 IKAA CC(=O)Nc1c(C)cc(C(c2ccc(F)cc2)c2cc(C)c(NC(C)=O)c(C)c2)cc1C 4010770 XZYSUZJOCUKPTF-UHFFFAOYSA-N 432.539 6.156 0 50 IKAA O=C(CCc1nc2ccccc2[nH]1)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccccc1F 11819032 IZKQYPYBUALIAP-HHHXNRCGSA-N 438.506 5.290 0 50 IKAA Cc1ccc(C)c(CN2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)c1 14962826 WZLJAGVDKWMBGD-UHFFFAOYSA-N 430.596 5.298 0 50 IKAA COc1cccc(-c2nc(CN3CCC[C@H](C(=O)CCc4ccccc4)C3)c(C)o2)c1OC 20783971 RSUJUBLFKRTUDK-NRFANRHFSA-N 448.563 5.081 0 50 IKAA COc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1NC(=O)c1cccc(F)c1 22064618 FUAGEMAINXHZDR-UHFFFAOYSA-N 433.266 5.646 0 50 IKAA O[C@H](c1cccs1)C1CCN(Cc2c[nH]nc2-c2ccc(-c3ccccc3)cc2)CC1 23159376 SAHSJPSXHNGDMA-SANMLTNESA-N 429.589 5.751 0 50 IKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2OC32CCCC2)cc1OC 25579060 WSSCHTWWRKZOAF-SFHVURJKSA-N 443.341 5.280 0 50 IKAA O=C(c1cc(-c2ccccc2Cl)nc2ccccc12)N1CCC(c2cnccn2)CC1 225578457 XAQCVCNPWYHJHD-UHFFFAOYSA-N 428.923 5.365 0 50 IKAA COC(=O)c1ccc(COc2cc(O)c3c(c2)C=CCCCCCCC[C@@H](C)OC3=O)o1 254501269 MZHMBLHEBPTICT-QGZVFWFLSA-N 442.508 5.654 0 50 IKAA Cc1cccc(C(NS(=O)(=O)CCC2C3CC4CC(C3)CC2C4)c2cccc(C)c2)c1 1875343518 LXWAFIDOAWROLQ-UHFFFAOYSA-N 437.649 5.775 0 50 IKAA COc1cc2ccccc2cc1C(=O)Nc1ccc(I)cc1Cl 1218027 XUOORJVZBGNBFH-UHFFFAOYSA-N 437.664 5.359 0 50 IKAA COc1ccccc1[C@H]1Nc2ccccc2-c2nnc(SCc3ccc(C)cc3)nc2O1 2094692 HLWFQZPLANWJCB-QHCPKHFHSA-N 442.544 5.651 0 50 IKAA CC(C)(C)c1ccc(C(=O)NCC2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1 2757040 STYDNSJRPHAVPR-UHFFFAOYSA-N 434.624 5.564 0 50 IKAA CCC(C)(C)c1nnc(NC(=O)c2cc(-c3ccc(C)c(C)c3)nc3ccccc23)s1 2777050 ARXKNGUKNQODEZ-UHFFFAOYSA-N 430.577 6.310 0 50 IKAA O=C(Nc1ccccc1C(=O)O[C@@H](C(=O)c1ccccc1)c1ccccc1)c1ccccc1 2983333 PAPIDQDMLIGMKE-AREMUKBSSA-N 435.479 5.720 0 50 IKAA O=C(Cc1ccccc1)N[C@H](Oc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl 3018966 IGPJFBJOAHFODE-OAHLLOKOSA-N 427.542 5.427 0 50 IKAA COc1ccc(C(=O)C[C@@H](Sc2ccc(Cl)cc2)c2ccc(SC)cc2)cc1 4118594 WLWZENOWLUMONR-HSZRJFAPSA-N 429.006 7.177 0 50 IKAA COc1cccc(CNC(=O)c2cc(Cl)ccc2OC2CCN(C3CCCC3)CC2)c1 11812916 OBEOBWDXVZLLIZ-UHFFFAOYSA-N 442.987 5.064 0 50 IKAA Cn1cc(CN2CCC([C@H](O)c3cccnc3)CC2)c(-c2ccc(C3CCCCC3)cc2)n1 12448717 ZUKLGHIMOXCQDH-NDEPHWFRSA-N 444.623 5.475 0 50 IKAA CC1(C)C[C@@H](C(=O)N(Cc2cccc(OCc3ccc(F)cc3)c2)C2CCCC2)CCO1 14995269 AUXGHZUOPVCUBT-QFIPXVFZSA-N 439.571 5.881 0 50 IKAA O=C1N/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)C(=O)N1c1cccc(Cl)c1 15013438 VCHFFMTYVGGDMR-GZTJUZNOSA-N 432.785 5.716 0 50 IKAA COc1ccccc1-n1c(S)nnc1-c1ccc(COc2cc(C)ccc2C(C)C)o1 17099639 SVIJZLQMCRBIGC-UHFFFAOYSA-N 435.549 5.835 0 50 IKAA COc1cccc(-c2nc3c(c(C)nn3-c3ccccc3)c3cc(OC)c(OC)cc23)c1 39769666 ZSWKZTDHTNLCBH-UHFFFAOYSA-N 425.488 5.575 0 50 IKAA O=C(Nc1ccc(OC[C@@H]2CCCCO2)cc1)c1ccc(CSc2ccccn2)cc1 952974468 JLTVORXQJATQND-QHCPKHFHSA-N 434.561 5.574 0 50 IKAA Fc1cccc2cc(Br)c(Sc3n[nH]c(=NC4CCCCC4)s3)nc12 1875328979 WBGOOSACAIMQIH-UHFFFAOYSA-N 439.379 5.306 0 50 IKAA CC(C)c1cc(NC(=O)N(C)Cc2csc(Br)c2)n(Cc2ccccc2)n1 1875336684 JQNPHWHTZGAWDA-UHFFFAOYSA-N 447.402 5.543 0 50 IKAA COc1ccc(C(=O)Oc2c(Sc3ccccc3)c(C)nn2C(C)(C)C)c(OC)c1 1108855 JEJRSCFSGWLODJ-UHFFFAOYSA-N 426.538 5.334 0 50 IKAA Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 1179205 PYTIIDQXRVDHDD-UHFFFAOYSA-N 433.188 6.367 0 50 IKAA Cc1ccccc1CSc1nnc(-c2ccncc2)n1-c1ccc(Br)cc1 1259848 NIJGGFREFSSROZ-UHFFFAOYSA-N 437.366 5.693 0 50 IKAA COc1ccc(OCC(=O)N2c3ccc(C)cc3-c3c(ssc3=S)C2(C)C)cc1 2295589 QEZXDSNVOYXVAE-UHFFFAOYSA-N 443.615 6.184 0 50 IKAA O=C(O)C(=O)c1cn(Cc2ccccc2)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc12 3938676 ODXQFEWQSHNQNI-UHFFFAOYSA-N 439.389 5.523 0 50 IKAA investigational CCCC1CCC(c2ccc(C(=O)OCC(=O)c3ccc(Br)cc3)cc2)CC1 3997757 JRCBPUBTSOJYRH-UHFFFAOYSA-N 443.381 6.563 0 50 IKAA COc1ccc(OC)c(-c2nc(CN3CCC[C@@H](COc4cccc(F)c4)C3)c(C)o2)c1 11817974 JELHWQANQIKVNZ-GOSISDBHSA-N 440.515 5.097 0 50 IKAA CN(C)[C@@H](c1ccccc1)c1nnnn1[C@H](/C=C\c1ccc(Cl)cc1Cl)C(C)(C)C 15636802 SMDIIMSRSWPTII-CLYYLFPISA-N 444.410 5.932 0 50 IKAA c1cc2ccc1CCCc1ccc(cc1)CCc1ccc(cc1)CCCc1ccc(cc1)CC2 71782863 IZEZTRBWIKEJKI-UHFFFAOYSA-N 444.662 7.921 0 50 IKAA CCOC(=O)c1ccc(-c2ccc(-c3nnc(NC(=O)c4ccc(F)cc4)s3)o2)cc1 1857800502 GYBCVWPMXKVYSX-UHFFFAOYSA-N 437.452 5.033 0 50 IKAA CCOc1ccc(NC(=O)c2c(NC(=O)c3ccccc3Cl)sc3c2CCC3)cc1 659408 QFSOLMPHMSPUHP-UHFFFAOYSA-N 440.952 5.794 0 50 IKAA CCCOc1cccc(C(=O)NC(=S)Nc2ccc(N3CCCCC3)c(Cl)c2)c1 2052370 BFTBEEYXAXMOQJ-UHFFFAOYSA-N 431.989 5.246 0 50 IKAA Cc1ccc(NC(=S)Nc2nn(Cc3ccccc3F)cc2Cl)c(OC(F)F)c1 2728657 HMOWYDKKKNAVFU-UHFFFAOYSA-N 440.878 5.443 0 50 IKAA CC(C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4cccc(Cl)c4)c3)nc2c1 2856423 WUAOFKXRFJFWRP-UHFFFAOYSA-N 449.963 6.398 0 50 IKAA O=C(Nc1ccccc1)c1c(Br)sc(-c2ccccc2)c1-c1ccccc1 2997980 WZXFKVXCAWPNNF-UHFFFAOYSA-N 434.358 7.097 0 50 IKAA CC(C)N(Cc1nc(-c2ccccc2)no1)C(=O)CC(c1ccccc1)c1ccccc1 4821395 ZVOTWIMFWKQVJI-UHFFFAOYSA-N 425.532 5.696 0 50 IKAA OCC1(Cc2cccc(C(F)(F)F)c2)CCN(Cc2ccccc2C(F)(F)F)CC1 14980553 HTGZMTABAHLJHV-UHFFFAOYSA-N 431.420 5.541 0 50 IKAA C[C@@H]1CCC[C@H](NC(=O)COc2ccc3c(=O)c(Oc4ccc(F)cc4)coc3c2)[C@@H]1C 16247910 BZRSUEVHRVRBST-ZOCZFRKYSA-N 439.483 5.044 0 50 IKAA COc1cc2c(-c3ccccc3)c(C)oc2cc1CN(C)CCc1ccc(OC)c(OC)c1 22077691 IFSRWTOJVXFHBA-UHFFFAOYSA-N 445.559 6.109 0 50 IKAA C/C(=C\CC[C@@H](C)[C@@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)CO 33954174 AOXXVRDKZLRGTJ-SVRPYZNVSA-N 440.712 7.228 0 50 IKAA Cc1ccc(N2[C@H]3CC(C)(C)CC(=O)[C@@H]3[C@H](c3cnn(C)c3)[C@H]3C(=O)CC(C)(C)C[C@H]32)cc1 244601752 DRHWKDJCLCOTQJ-HJNBYUNSSA-N 447.623 5.080 0 50 IKAA O=C(CCCOc1ccc(Cl)cc1Cl)Nc1nc(-c2ccc(Cl)cc2)cs1 1880177 KJTCOKAZKHMDHB-UHFFFAOYSA-N 441.767 6.568 0 50 IKAA CCCCc1ccc(-c2cc(C(=O)OCC(=O)c3ccccc3)c3cccc(C)c3n2)cc1 2577086 LTFSILZVZQQSPN-UHFFFAOYSA-N 437.539 6.593 0 50 IKAA O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc2ccccc12 2585881 YQHVLHLQDDNYKX-SANMLTNESA-N 437.495 5.894 0 50 IKAA CCCc1sc(N(C(=O)Cc2ccccc2)c2ccc(OC)cc2)nc1-c1ccccc1 2840263 WTUAXEBGDCBFJF-UHFFFAOYSA-N 442.584 6.679 0 50 IKAA CCn1c(SCC(=O)c2ccc(Br)cc2)nnc1[C@@H](C)Oc1ccccc1 2841204 XWGBVRABBRGMRG-CQSZACIVSA-N 446.370 5.176 0 50 IKAA CCCC(=O)Nc1ccccc1NC(=O)COc1ccc(C(C)(C)C)cc1Br 2849482 FLCVLQSTACTCQV-UHFFFAOYSA-N 447.373 5.503 0 50 IKAA Cc1ccc(C(=O)Nc2ccccc2-c2ccccc2)cc1S(=O)(=O)Nc1ccccc1 2890041 OQFIPAIYXFPOMF-UHFFFAOYSA-N 442.540 5.715 0 50 IKAA CCOc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4s3)c2C)cc1 2983896 OUCHIOCUTCUFKA-UHFFFAOYSA-N 447.585 5.797 0 50 IKAA Cc1ccc(C(C)C)c(OCC(=O)Nc2c(C(=O)c3ccccc3)oc3ccccc23)c1 3655600 APAPJVKWGLEQTE-UHFFFAOYSA-N 427.500 6.113 0 50 IKAA CCOC(=O)c1cccc(NC(=O)c2cc(-c3ccncc3)nc3c(C)c(Cl)ccc23)c1 6386468 KAWNNBMBRGXSQN-UHFFFAOYSA-N 445.906 5.688 0 50 IKAA O=C(COc1cccc2ccccc12)Nc1nc(-c2cc3ccccc3oc2=O)cs1 9066116 CEGVRLSNLREEIT-UHFFFAOYSA-N 428.469 5.087 0 50 IKAA COc1ccc(-c2csc(NC(=O)c3ccccc3Br)c2C(=O)O)cc1 9334995 SXOLYTZEFNCIDY-UHFFFAOYSA-N 432.295 5.137 0 50 IKAA C[C@H]1CCN(C(=O)CSc2nc3c(c(C(F)(F)F)n2)CCc2ccccc2-3)[C@H](C)C1 9556693 ZYRVCLZZVJSJRM-UONOGXRCSA-N 435.515 5.000 0 50 IKAA Fc1ccc2c(c1)nc(-c1ccc3c(c1)OCO3)n2C1CCN(Cc2cccs2)CC1 11789602 OJZSTSQSHWSVSM-UHFFFAOYSA-N 435.524 5.470 0 50 IKAA O=C([C@H]1C[C@@H]2C=C[C@H]1C2)N1CCC[C@H](c2nc(-c3ccncc3)ncc2-c2ccccc2)C1 12281723 JRHMFFXXNDFRST-DLTYFMDKSA-N 436.559 5.124 0 50 IKAA CSc1nnc2c(n1)O[C@@H](c1ccc(Cl)cc1Cl)N(C(C)=O)c1ccccc1-2 12379461 GYUBNDGCSIQWPA-SFHVURJKSA-N 433.320 5.011 0 50 IKAA C[C@@H](c1cccs1)N(C)C(=O)c1cc(-c2csc3ccccc23)cc(-n2cnnn2)c1 12456038 KTOJUXRWZFLSOC-HNNXBMFYSA-N 445.573 5.439 0 50 IKAA Cc1oc(-c2cccs2)nc1CN1CCC[C@H](CCC(=O)Nc2ccccc2F)C1 12705574 WNHHNSZCDUGQRK-QGZVFWFLSA-N 427.545 5.482 0 50 IKAA COC(=O)c1c(NC(=O)Cc2ccccc2)c2cc(NCC=C(C)C)cnc2n1CC(C)C 14537289 YTUGTQWIPSADLN-UHFFFAOYSA-N 448.567 5.038 0 50 IKAA Cn1c(SCc2ccccc2)nnc1[C@H]1CCCN(Cc2c(F)cccc2Cl)C1 14985720 AFASECDMYGMMLO-KRWDZBQOSA-N 430.980 5.280 0 50 IKAA O=C(NC1CCCC1)c1ccc(OC2CCN(C3Cc4ccccc4C3)CC2)c(Cl)c1 15073750 NYROKECCGZQLHM-UHFFFAOYSA-N 438.999 5.023 0 50 IKAA CCOc1ccc(C2=C(CN3CCOCC3)[C@@H](c3ccccc3)c3ccccc3O2)cc1 19721058 NULFYNLVJABQEB-MHZLTWQESA-N 427.544 5.353 0 50 IKAA CC(=O)[C@]12C(=O)Oc3ccc4ccccc4c3[C@H]1[C@]2(C)C(=O)c1ccc(Br)cc1 245238044 DFIXEEFDUMGXRH-TUACAJSNSA-N 449.300 5.083 0 50 IKAA c1ccc(-c2csc3nc(-c4cccs4)nc(NC[C@@]4(C5CC5)CCNC4)c23)cc1 1875339429 JJZHIZFHJHVIKE-XMMPIXPASA-N 432.618 5.888 0 50 IKAA CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCCC[C@H]4CC)cc3n2)s1 655262 SHTULXJPCDBOMP-CYBMUJFWSA-N 436.503 5.444 0 50 IKAA Cc1ccccc1NC(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1 1074947 DVVFWZLLCCQVJV-UHFFFAOYSA-N 449.359 5.136 0 50 IKAA O=C(NC(=S)Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1)c1ccccc1 1184097 PDCTUJRQZGCQSU-UHFFFAOYSA-N 444.343 5.373 0 50 IKAA Cc1ccc2nc(-c3ccc(Br)cc3)cc(C(=O)Oc3ccc(C)c(C)c3)c2c1 2079376 UAMRZSMCVDQOSX-UHFFFAOYSA-N 446.344 6.809 0 50 IKAA c1ccc(N2[C@H]3c4ccccc4CCN3N(c3ccccc3)[C@@H]3c4ccccc4CCN32)cc1 2167216 APMRCQAMZADPEL-RNPORBBMSA-N 444.582 5.957 0 50 IKAA CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)[C@@H](C)Oc1ccccc1F 2823386 KMEBZLQKLWUCBH-OAHLLOKOSA-N 427.497 5.445 0 50 IKAA CCCOc1c(Br)cc(C(=O)Nc2ccc(Cl)cc2Cl)cc1OC 2865937 XPVYJKLNXZSFDR-UHFFFAOYSA-N 433.129 5.806 0 50 IKAA CCn1c(SCC(=O)c2ccccc2)nnc1-c1cc2cc(Br)ccc2o1 2868738 XNCAWHBAYZBTBT-UHFFFAOYSA-N 442.338 5.449 0 50 IKAA Cc1cc(NC(=O)c2ccccc2Br)ccc1-c1cc2ccccc2oc1=O 2935179 JGTKTNWEGGMTMF-UHFFFAOYSA-N 434.289 5.783 0 50 IKAA COc1cc(/C=C2\N=C(c3ccccc3)OC2=O)ccc1OCCSc1ccc(C)cc1 2985313 ZUUJXDXGLIEAIY-JWGURIENSA-N 445.540 5.519 0 50 IKAA O=c1oc2cc(OCc3c(F)cccc3Cl)ccc2cc1-c1ccc2ccccc2n1 6151127 CQGOBGVFXSGXRG-UHFFFAOYSA-N 431.850 6.380 0 50 IKAA CCOC(=O)c1[nH]c2c(c1Cc1ccccc1OC)C(=O)C[C@H](c1ccc(Cl)cc1)C2 9559798 VAHBVODPVHQBIS-QGZVFWFLSA-N 437.923 5.357 0 50 IKAA O=C1CC[C@@H]2CN(Cc3ccccn3)CC[C@@H]2N1CCC(c1ccccc1)c1ccccc1 12247564 WMICSWQKYOJQNL-NAKRPHOHSA-N 439.603 5.117 0 50 IKAA Cc1ccc(C(=O)NC[C@H](C)Oc2ccc(CN3CCC(c4ccccc4)CC3)cc2)s1 14983900 JFQVPPAAYOIONZ-FQEVSTJZSA-N 448.632 5.633 0 50 IKAA CCOC(=O)CC(=O)C[C@@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1 35635601 DPBQVLWVWXLRGW-AIGDTVQASA-N 447.506 5.205 0 50 IKAA in-vitro CCOc1ccc([C@]23Oc4ccccc4[C@@H](c4ccccc4C)[C@@H]2C3(Cl)Cl)cc1 100528438 YFTAIBWAZMMXLG-SGNDLWITSA-N 425.355 6.617 0 50 IKAA Cc1cc(=O)c(C2=Nc3cc(C(F)(F)F)ccc3S[C@H](c3ccc(F)cc3)C2)c(O)o1 199022517 HQDLLRQPXVFALL-IBGZPJMESA-N 449.425 6.170 0 50 IKAA CC(C)(C)OC(=O)N1CCC[C@H](N(Cc2cncnc2)Cc2cccc(Cl)c2F)CC1 241157289 JWLYWFQKQHWPAP-IBGZPJMESA-N 448.970 5.061 0 50 IKAA C[C@]12[C@H]3c4cccc5cccc(c45)[C@@H]3N([C@H]3c4cccc5cccc(c45)[C@H]31)N2c1ccccc1 252427843 IDPUIWYSFAENMW-RTMXLORFSA-N 436.558 7.479 0 50 IKAA COc1ccc(-c2oc3c(Cl)cc4c5c(c(=O)oc4c3c2CC(=O)O)CCCC5)cc1 1848443320 GZYCUWFKSHPJSN-UHFFFAOYSA-N 438.863 5.374 0 50 IKAA CC(C)(C)c1ncc(C(=O)N[C@H](c2ccc(Cl)cc2)c2ccccc2C(F)(F)F)o1 1875343872 XKACINDJAXTISW-GOSISDBHSA-N 436.861 6.164 0 50 IKAA COc1ccc(-c2nc(COC(=O)C(F)(F)c3cccc4ccccc34)cs2)cc1 2325852667 OCKHOYUQSFCJAD-UHFFFAOYSA-N 425.456 5.807 0 50 IKAA Cc1ccc(N(Cc2ccc(C(=O)Nc3c(C)cccc3C)cc2)S(C)(=O)=O)cc1C 840156 YKBCAWMREXGVMK-UHFFFAOYSA-N 436.577 5.139 0 50 IKAA Cc1nn(Cc2cccc3ccccc23)c(C)c1NS(=O)(=O)c1ccc(Cl)cc1 1002595 HUKXMUQUKXGGHG-UHFFFAOYSA-N 425.941 5.156 0 50 IKAA CCN(C(=O)c1cc2c(n(-c3ccc(Cl)cc3)c1=O)CC(C)(C)CC2=O)c1ccccc1 1109237 OJQOMCGONXIFPE-UHFFFAOYSA-N 448.950 5.313 0 50 IKAA Cc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2cc3ccccc3oc2=O)cc1F 1120451 CWBMHDQYUYAIOE-UHFFFAOYSA-N 441.414 5.470 0 50 IKAA CCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 1139900 VGRFHWBWORKZBI-UHFFFAOYSA-N 434.487 5.029 0 50 IKAA Cc1c(C(=O)Nc2ccc(I)cc2Cl)oc2ccc(Cl)cc12 1217288 NAGLWVYMZHMYRX-UHFFFAOYSA-N 446.071 5.905 0 50 IKAA COC(=O)[C@H](NS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C)c1ccccc1 1230017 XTJIJVBLZUMMSF-JOCHJYFZSA-N 431.598 5.249 0 50 IKAA COc1ccccc1-c1coc2cc(OCc3ccc(Br)cc3)ccc2c1=O 1769146 IPKYJOSKFIVDQK-UHFFFAOYSA-N 437.289 5.810 0 50 IKAA biogenic Fc1ccc(CSc2nnc(-c3cccc(Br)c3)n2-c2ccccc2)cc1 2190291 NDFRSOMQWVJFJD-UHFFFAOYSA-N 440.341 6.128 0 50 IKAA c1ccc(-c2c3c(nc4ccccc24)Cc2c(nc4ccccc4c2-c2ccccc2)C3)cc1 2820021 QZBGTXWNMRKJCQ-UHFFFAOYSA-N 434.542 7.612 0 50 IKAA CCCc1sc(NC(=O)c2ccccc2Cl)nc1-c1ccc(Cl)c(Cl)c1 2976170 DOULTQCFZSFHBB-UHFFFAOYSA-N 425.768 6.975 0 50 IKAA Cn1c(SCc2nc(C(c3ccccc3)c3ccccc3)no2)nnc1-c1cccs1 9546433 AUFRDHJSTOZZSC-UHFFFAOYSA-N 445.573 5.399 0 50 IKAA CC1(C)[C@H]2CC=C(CN3CCC(n4nccc4NC(=O)CCc4ccccc4)CC3)[C@@H]1C2 12058567 LAMZVIDFDHKFKH-UPVQGACJSA-N 432.612 5.084 0 50 IKAA Cc1cccc(-c2nc3c(C)cccc3cc2CN(CCN(C)C)C(=O)c2ccco2)c1 12151947 DVQHSOGVWUEEQV-UHFFFAOYSA-N 427.548 5.316 0 50 IKAA CC[C@H](NCc1cn(-c2ccc(OC)cc2)nc1-c1ccccc1Cl)c1ccncc1 12320868 SBUVXRBNBUKDCH-DEOSSOPVSA-N 432.955 5.837 0 50 IKAA COc1ccccc1[C@@H]1c2[nH]c3ccccc3c2CCN1C(=O)CCc1scnc1C 12440377 OAXKTKZBXHBOPN-RUZDIDTESA-N 431.561 5.048 0 50 IKAA COc1ccc(-c2ccccc2NC(=O)[C@@H]2CCCN(Cc3cccc(OC)c3)C2)cc1 12570413 SIXFFCZHJUWMHA-JOCHJYFZSA-N 430.548 5.222 0 50 IKAA O=C(NC1CCCC1)c1ccc(OC2CCN(CCCC(F)(F)F)CC2)c(Cl)c1 15064584 FITGJFWKASFKQR-UHFFFAOYSA-N 432.914 5.198 0 50 IKAA COc1ccc(CN2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccc(Cl)c2)cc1O 16672186 VFLPLVCTYRBKSG-VWLOTQADSA-N 439.939 5.219 0 50 IKAA COc1ccc(Cl)c(CN(C)N2C(=O)[C@H](c3ccccc3)c3ccccc32)c1Cl 44125693 UDBNFICHHOQVKX-OAQYLSRUSA-N 427.331 5.528 0 50 IKAA C[C@]1(O)CC(=O)[C@H](C(=O)c2ccccc2)[C@H](c2ccc(Cl)cc2)[C@@H]1C(=O)c1ccccc1 101584190 ORXBTMMYPIUXLC-LUFNOOMBSA-N 446.930 5.146 0 50 IKAA Cc1ccc([C@H]2Cn3nc(-c4nc(-c5ccc(C(F)(F)F)cc5)no4)cc3CO2)cc1 263618315 SGDGQCDFVXFCJU-LJQANCHMSA-N 426.398 5.199 0 50 IKAA Brc1ccc(-c2nnc(CCSCc3c[nH]c4ccccc34)s2)cc1 334163596 YLQCNNDDJQOXRJ-UHFFFAOYSA-N 430.396 5.925 0 50 IKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C(C)C)[C@H](c3ccc(OC(C)C)cc3)C2=C1O 409414562 XFIQARJEULKAEU-DEOSSOPVSA-N 443.547 5.859 0 50 IKAA CSc1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2cccs2)N2NC=NC2=N3)cc1 632216 TYVUEUZZWYGLLQ-VXKWHMMOSA-N 430.558 5.274 0 50 IKAA O=C(O)CCC(=O)Nc1sc2c(c1C(=O)Nc1cccc3ccccc13)CCCCC2 722392 HHQYFODYSGGGOU-UHFFFAOYSA-N 436.533 5.226 0 50 IKAA O=C1OC(c2ccc3ccccc3c2)=N/C1=C/c1ccc(-c2cc(Cl)ccc2Cl)o1 2751611 DKDYIJSFMIVGRT-FYJGNVAPSA-N 434.278 6.751 0 50 IKAA CCOC(=O)c1c(NC(=O)c2cccc(OC(F)(F)C(F)F)c2)sc2c1CCCC2 2752759 OBNJQRJRBCHHDF-UHFFFAOYSA-N 445.434 5.293 0 50 IKAA Clc1ccc(-c2noc(CSc3nnc(-c4ccncc4)n3-c3ccccc3)n2)cc1 2879274 DWJBIVQOEBBMFX-UHFFFAOYSA-N 446.923 5.325 0 50 IKAA Cc1ccccc1OCc1n(CC(=O)O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)c2ccccc2[n+]1C 3014790 OHZBSGJYECCCNY-UNIVCBNLSA-N 449.615 5.357 0 50 IKAA Cc1ccc(C(=O)[C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccccc4)=NN23)cc1 8426695 LHPLRBDMNKVZTA-URXFXBBRSA-N 447.332 5.510 0 50 IKAA CCOc1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccccc4)=NN23)cc1 12193846 JVXNBKUJGKNQMW-VWNXMTODSA-N 439.342 6.634 0 50 IKAA COc1ccc(OC)c([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4cccs4)=NN32)c1 12196360 GVAILLQFWRPENC-PGRDOPGGSA-N 426.925 5.661 0 50 IKAA C[C@H]1CCC[C@@H](C)N1C(=O)c1ccc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)cc1 12417691 UIILXEDQKHSJDS-OWCLPIDISA-N 449.378 5.803 0 50 IKAA Cc1cc(F)ccc1NC(=O)CC[C@H]1CCCN(C(=O)CCc2cccc(Cl)c2)C1 12572170 FFEYUTZXCFUFPD-LJQANCHMSA-N 430.951 5.378 0 50 IKAA O=C(CCc1ccccc1)[C@@H]1CCCN(Cc2nc(-c3ccc(C(F)(F)F)cc3)no2)C1 12583177 XDQZATDZKCZRIR-LJQANCHMSA-N 443.469 5.169 0 50 IKAA O=C(O)c1cc(-c2ccc(Cl)cc2)nc2c3c(C4CC4)cc(C(F)(F)F)nc3nn12 13645142 HEORIOPLRHHWTO-UHFFFAOYSA-N 432.789 5.192 0 50 IKAA O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cnn(COc2ccc(Br)cc2)c1 13960098 GHDDDSQXGVTZBK-UHFFFAOYSA-N 444.373 5.227 0 50 IKAA Cc1cccc(C(=O)N[C@H](Nc2ccc(Br)cc2)C(Cl)(Cl)Cl)c1 16790948 QPQFRXJMDBBAPZ-HNNXBMFYSA-N 436.564 5.296 0 50 IKAA CCc1cc(C(=O)NCCCCOc2ccc(C(C)(C)CC)cc2C(C)(C)CC)cs1 19639164 VVMLZLPWFXMVIL-UHFFFAOYSA-N 443.697 7.275 0 50 IKAA CCn1cc([C@H]2c3[nH]c4ccccc4c3CCN2C(=S)Nc2ccc(F)cc2)c(C)n1 22170930 PYAMUDTTZOIHAC-QHCPKHFHSA-N 433.556 5.176 0 50 IKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2c(F)cccc2Cl)cc1 25782871 YONHAASWKKKLHS-NFBKMPQASA-N 443.305 6.383 0 50 IKAA CC(=O)OC1=CC2=CC[C@H]3[C@@H](CC[C@]4(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@H]34)[C@@]2(C)CC1 43758089 DGCXQKBLGRZRTK-UTXREQJDSA-N 426.685 8.085 0 50 IKAA S=C(Nc1ccccc1)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1cnc2ccccc2n1 225508229 VBEIXGFHOQHODD-HSZRJFAPSA-N 443.963 5.831 0 50 IKAA CC(=O)N1CC2=C(C1=O)[C@H](c1ccc(F)cc1Cl)c1cn(C(C)C)c3cccc(c13)N2 263587149 CSYIFABQBNERKR-OAQYLSRUSA-N 437.902 5.215 0 50 IKAA C[C@H]1CCCC(=O)CCCC=Cc2cc(OCc3cccc(Cl)c3)cc(O)c2C(=O)O1 263629322 VICPTRLCPQKYPX-KRWDZBQOSA-N 442.939 6.106 0 50 IKAA biogenic COc1ccc([C@H]2CCCN2C(=O)Cn2ccc3c(NC(C)=O)cccc32)c2ccccc12 334161453 CFOJGVRSRXILIJ-RUZDIDTESA-N 441.531 5.125 0 50 IKAA O=c1c(-c2c(-c3ccc(O)cc3)oc3c2c(=O)oc2ccccc23)c(O)oc2ccccc12 888090353 UFDBHCLMFYSNPU-UHFFFAOYSA-N 438.391 5.391 0 50 IKAA CC[C@H](CC(C)C)C(=O)N[C@H]1CCCCC12CCN(c1cc3c(cn1)C(=O)CCC3)CC2 1875337862 HNLYJWNZBXJLGH-YKSBVNFPSA-N 439.644 5.318 0 50 IKAA COc1c(Cl)cc(Cl)cc1C(=O)NCc1ccccc1-c1cccc(C(=O)O)c1 2325852143 URUBNJNZAOTEPN-UHFFFAOYSA-N 430.287 5.297 0 50 IKAA CCc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4cccc(OC)c4)c3)nc2c1 1172380 GNNDZSDSEAFHEI-UHFFFAOYSA-N 445.544 5.501 0 50 IKAA Cc1cc(Cc2ccc(NC(=O)c3cccs3)c(C)c2)ccc1NC(=O)c1cccs1 1227827 DJZVKXZUNBYXNG-UHFFFAOYSA-N 446.597 6.522 0 50 IKAA Cc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)cc1C 1300764 BBBXWWLRATXFDD-UHFFFAOYSA-N 449.967 5.330 0 50 IKAA Cc1ccc(-n2c(SCc3cccc(F)c3)nc3sc4c(c3c2=O)CCCC4)cc1 2373637 YWISFPVBWVRQLE-UHFFFAOYSA-N 436.577 6.066 0 50 IKAA CCOc1ccc(-c2nc(N(C(=O)CC)c3ccccc3Br)sc2C)cc1 2839037 WAAXHDAVFXYMOV-UHFFFAOYSA-N 445.382 6.354 0 50 IKAA O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)N1CCCc2ccccc21 2849015 XWXKUGMSTFCFCB-UHFFFAOYSA-N 432.574 5.067 0 50 IKAA COc1ccc(OC)c(-c2cc(C(=O)Nc3ccccc3SC)c3cc(C)ccc3n2)c1 2867590 PXURFPPGHFOFPP-UHFFFAOYSA-N 444.556 6.202 0 50 IKAA O=C1N/C(=C/c2ccc(OCc3ccc(Cl)cc3)cc2)C(=O)N1Cc1ccc(F)cc1 9260501 NTRZSTMYOKYJHF-LPYMAVHISA-N 436.870 5.151 0 50 IKAA COc1ccc(CN2CCC(N3CCc4ccccc4C3)CC2)cc1OCc1ccccc1 9933427 XQWPPHISSMSWKL-UHFFFAOYSA-N 442.603 5.297 0 50 IKAA CCc1c(C(=O)N2CCC[C@H](c3ccccc3)CC2)c(=O)cc(C)n1Cc1cccs1 11909695 SGUJDUJFJXJZAY-NRFANRHFSA-N 434.605 5.239 0 50 IKAA O=C(Nc1ccccc1Oc1cccnc1)[C@H]1CCCN(Cc2ccc(Cl)s2)C1 12309048 NXCWWZLTLNUJRI-INIZCTEOSA-N 427.957 5.440 0 50 IKAA CC1(C)[C@]2(C)CC[C@@]1(C(=O)Nc1ccc(OC(F)(F)F)cc1)c1nc3ccccc3nc12 12402061 ZUKPCHLNQRQMCG-PKTZIBPZSA-N 441.453 5.496 0 50 IKAA Cc1ccccc1NC(=O)Nc1ccnn1C1CCN(Cc2ccc(OC(C)C)cc2)CC1 12713700 YTLRIRXJZIYWJZ-UHFFFAOYSA-N 447.583 5.460 0 50 IKAA COc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1NC(=O)c1ccccc1C 15686599 SOFYOSBULSHIOJ-UHFFFAOYSA-N 429.303 5.815 0 50 IKAA CCc1ccccc1NC(=O)CSc1nnc(C(c2ccccc2)c2ccccc2)n1C 16381530 JHAWBTXJMHEKBV-UHFFFAOYSA-N 442.588 5.289 0 50 IKAA COc1ccc(C)cc1NC(=O)c1cc2c(C(F)(F)F)nn(-c3ccccc3)c2s1 20606876 MZCKNVDYZOGUJC-UHFFFAOYSA-N 431.439 5.675 0 50 IKAA Clc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 25577093 KPXCDYNSCDFYFE-AHWVRZQESA-N 445.349 7.389 0 50 IKAA Cc1ccc(N2C(=O)[C@H]3[C@@H](c4cccc5ccccc45)N(c4ccccc4)O[C@H]3C2=O)cc1C 229953302 DJOYRLBCLJOQFF-OYUWMTPXSA-N 448.522 5.508 0 50 IKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H](CC=C3[C@H]2CC[C@@]2(C)[C@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@@H]32)C1 257349585 PDHBBLKLYCTOIR-FHPMZEHXSA-N 442.728 8.206 0 50 IKAA O=C([C@@H]1C[C@H]1c1ccc(F)c(F)c1)N1CCCC[C@H]1c1ncc(-c2cccc(F)c2)[nH]1 261435493 VJIAXMZNSRIFLT-SVMVAKDDSA-N 425.454 5.351 0 50 IKAA CN(C(=O)Nc1cccc([S@@](C)=O)c1)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1 428895353 OLWUHKRRLVBLTP-GDLZYMKVSA-N 447.387 5.984 0 50 IKAA COc1cc(-c2nnc(SCc3ccc(Cl)cc3Cl)o2)cc(OC)c1OC 850230 NDUUWRNNVFXOKW-UHFFFAOYSA-N 427.309 5.362 0 50 IKAA COc1ccc(C(=O)CSc2nnc(COc3ccccc3C)n2-c2ccccc2)cc1 1127747 OCOPNYWDMKIPHN-UHFFFAOYSA-N 445.544 5.138 0 50 IKAA O=C(NC(=S)Nc1cc(-c2nc3ccccc3s2)ccc1Cl)c1cccs1 1176682 PLJAPKIKQUTHOB-UHFFFAOYSA-N 429.979 5.805 0 50 IKAA COc1ccc([C@H](Nc2ccccc2)P(=O)(OCC(C)C)OCC(C)C)c(OC)c1 1830426 OKIAZOMAPKQHLM-HSZRJFAPSA-N 435.501 6.353 0 50 IKAA CC1(C)c2ssc(=S)c2-c2ccccc2N1C(=O)c1ccccc1Br 2275850 VIJYGLFICZDBEC-UHFFFAOYSA-N 448.432 6.864 0 50 IKAA CCOc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)c1ccc(Cl)cc1 2346624 TXVVOGFPNVFRCX-UHFFFAOYSA-N 448.034 7.154 0 50 IKAA O=C(Nc1c(F)c(F)cc(F)c1F)c1ccn(COc2c(Cl)cccc2Cl)n1 2795286 JAKSHFPRUHSTBI-UHFFFAOYSA-N 434.176 5.035 0 50 IKAA CC(=O)N(c1ccccc1)[C@@H]1C[C@H](C)N(C(=O)c2ccc(C(C)(C)C)cc2)c2ccccc21 2836010 FJUIADLFVDKJAP-CCLHPLFOSA-N 440.587 6.517 0 50 IKAA CCOc1ccc(CN(CCc2ccc3c(c2)OCO3)Cc2ccc(OC)c(OC)c2)cc1 2870348 NIHQGIYIOVZJLS-UHFFFAOYSA-N 449.547 5.076 0 50 IKAA CCOc1ccc(C(=O)Nc2cccc(-c3nc4cc(C)cc(C)c4o3)c2C)cc1Cl 2935363 KNHMHTLMKPMQHQ-UHFFFAOYSA-N 434.923 6.724 0 50 IKAA Clc1ccc2c(c1)[C@@H]1CC(c3cccs3)=NN1[C@@H](c1ccc(Br)cc1)O2 8426567 ZNTXVVJENFSVJT-FXAWDEMLSA-N 445.769 6.406 0 50 IKAA COc1ccc(Cl)cc1NC(=O)CC[C@@H]1CCCN(Cc2nc(C(C)C)cs2)C1 12003485 JMPMZMWBUVDQSN-INIZCTEOSA-N 436.021 5.559 0 50 IKAA O=S(=O)(Oc1ccc(C2SCCS2)cc1)c1csc(-c2ccc(F)cc2)n1 170611184 AJHKPYFORCWESB-UHFFFAOYSA-N 439.580 5.196 0 50 IKAA Cc1cc(N[C@H](NC(=O)O[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)C(Cl)(Cl)Cl)no1 239433968 YUUIRIHCCSBENU-MUYACECFSA-N 426.772 5.278 0 50 IKAA CCOc1ccc(C2=NN3[C@H](c4ccc(OCC)c(OC)c4)Oc4ccccc4[C@H]3C2)cc1 248126483 GOSABOAACAQEBL-KCWPFWIISA-N 444.531 5.735 0 50 IKAA CC(=O)O[C@@H]1CC[C@]2(C)C(=CC=C3C2=CC[C@@]2(C)[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]32)C1 257350105 USXNJOVHHSKEBV-RRUZUKPQSA-N 436.680 7.822 0 50 IKAA CC(=O)O/C=C(\C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3C(=O)C[C@@]12C 257350445 XMNVJWVQDFNIJF-LJALNLIQSA-N 430.585 5.223 0 50 IKAA CCOC(=O)c1c(-c2ccccc2)oc2ccc(OCC(=O)OCc3ccccc3)cc12 703418 ODIPRMMGBWRZIP-UHFFFAOYSA-N 430.456 5.399 0 50 IKAA biogenic COc1ccc(CN(CC[C@@H](c2ccccc2)[C@H]2CCOC(C)(C)C2)C(C)=O)cc1OC 856840 RMBQATLXSBUNCR-ZEQRLZLVSA-N 439.596 5.431 0 50 IKAA biogenic COc1ccc(CN(CC[C@H](c2ccco2)c2ccccc2OC)C(=O)c2ccco2)cc1 1134121 BSTNPWDDTFDFKK-QHCPKHFHSA-N 445.515 5.754 0 50 IKAA biogenic CCCCSc1nnc2c(n1)O[C@H](c1ccc(C)s1)N(C(C)=O)c1ccccc1-2 2094933 BAYUNJCOKGDULF-HXUWFJFHSA-N 426.567 5.245 0 50 IKAA Fc1ccc(-n2c(-c3ccccc3)cn3c(-c4ccccc4)c(-c4ccccc4)nc23)cc1 9453536 JMAWQEKIQXEKHR-UHFFFAOYSA-N 429.498 7.265 0 50 IKAA CC(=O)c1ccc(C(=O)N2CCC[C@H](C(=O)c3ccc(-c4ccccc4)c(F)c3)C2)s1 12112377 AQQHVNMSFDWMQS-IBGZPJMESA-N 435.520 5.492 0 50 IKAA C[C@@H]1CCCCN1C(=O)c1ccc(NC(=O)c2ccccc2SCc2ccccc2)cc1 16381970 WLVJTIJBYMJEFC-HXUWFJFHSA-N 444.600 6.246 0 50 IKAA CCc1ccc(-c2cc(C(=O)N(C)Cc3cn(C)nc3C)c3cc(Cl)ccc3n2)s1 17103004 WJYAIUDJNWCRAF-UHFFFAOYSA-N 438.984 5.493 0 50 IKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@H]32)C1 39942586 YAXRKAKOIWXVHL-IWCLCEFNSA-N 440.712 7.982 0 50 IKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@H]3c2ccncc2)cc1 239284730 BYTIUKYIBNXDOK-UNMCSNQZSA-N 426.303 5.639 0 50 IKAA Cn1cc(C=C(C(=O)Nc2cccc(Cl)c2)C(=O)Nc2cccc(Cl)c2)c(Cl)n1 1875321989 DVOHJBVNHZVVJM-UHFFFAOYSA-N 449.725 5.041 0 50 IKAA O=C(c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Cl)c(Cl)c1)N2)N1CCCCC1 866829 XWUVHEDWUZMMRZ-GOEBONIOSA-N 447.288 5.476 0 50 IKAA COC(=O)c1cc(Cc2ccccc2)sc1NC(=S)Nc1ccccc1SC 2856059 NGFIPIPZKORELO-UHFFFAOYSA-N 428.604 5.656 0 50 IKAA CC(C)c1ccc2oc(-c3cc(NC(=O)c4ccccc4Cl)ccc3Cl)nc2c1 2953369 JYCCQRKUCRJDPD-UHFFFAOYSA-N 425.315 7.177 0 50 IKAA Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(F)c(Cl)c3)cc2)c1 6269537 QVKQMEHYIQURRY-UHFFFAOYSA-N 432.904 5.149 0 50 IKAA COc1ccc2nc(NC(=O)c3cc(-c4ccncc4)nc4ccc(C)cc34)sc2c1 6456034 WYWHAKNMZHXMFF-UHFFFAOYSA-N 426.501 5.476 0 50 IKAA COc1ccc(Nc2nnc(-c3ccccc3)c3ccccc23)cc1C(=O)N1CCCCC1 8691979 AHQKZBVUNTZNEQ-UHFFFAOYSA-N 438.531 5.675 0 50 IKAA Cc1ccc(NC(=O)COc2ccccc2)c(NC(=O)c2ccc(Br)cc2)c1 9225077 XCERJHIKPSAJKR-UHFFFAOYSA-N 439.309 5.027 0 50 IKAA COc1ccccc1OC1CCN(Cc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)CC1 12459272 IHMJSXQPNJAXEF-UHFFFAOYSA-N 446.469 5.721 0 50 IKAA Clc1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccccc4)=NN23)cc1 13552227 IOTFSPZKZUXBDY-IRLDBZIGSA-N 429.734 6.889 0 50 IKAA CC(C)(C)c1ccc(-c2nc3onc(-c4ccc(F)cc4)c3c(C(F)(F)F)c2Cl)cc1 13640946 RNVMRCOAAFKTGY-UHFFFAOYSA-N 448.847 7.666 0 50 IKAA COc1cc([C@@H]2CCN(Cc3ccc(F)cc3)c3ccccc3S2)cc(OC)c1OC 14882042 QQFGSHDCHAQKPA-QHCPKHFHSA-N 439.552 6.095 0 50 IKAA Cc1cnc(SC[C@@H]2CCCO2)nc1[C@@H]1CCCN(Cc2nc3ccccc3s2)C1 19224727 LYURMNBJTADWNU-MSOLQXFVSA-N 440.638 5.045 0 50 IKAA Cc1oc(-c2cccc(C(F)(F)F)c2)nc1CN(C)Cc1nc(-c2ccccc2)no1 19227034 SRGVSVUAIKCGRK-UHFFFAOYSA-N 428.414 5.351 0 50 IKAA c1ccc(-c2ncc(CN(Cc3cccnc3)CC3CCN(C4CCCC4)CC3)s2)cc1 23366475 NQOQAZWAJQWBSU-UHFFFAOYSA-N 446.664 5.862 0 50 IKAA Clc1ccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2ccccc2Cl)cc1 25575472 LJSOACZAHXWTPC-GOTSBHOMSA-N 447.325 5.798 0 50 IKAA CCOc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(OC)c(OC)c4)=NN32)cc1 25579240 OYYOSRCXTNKSGT-NVQXNPDNSA-N 430.504 5.345 0 50 IKAA O=C(Nc1ccc(-c2ccc(NC(=O)C3[C@@H]4CCCC[C@@H]34)cc2)cc1)C1[C@@H]2CCCC[C@@H]12 229932286 LBIJPBFILQNBGT-MOUTVQLLSA-N 428.576 6.103 0 50 IKAA C[C@@H]1CC[C@H]2C(=O)N(c3ccc(C(=O)Nc4cccc(Cl)c4Cl)cc3)C(=O)[C@H]2C1 239235392 VWOOMHRDUWLVNY-WQVCFCJDSA-N 431.319 5.171 0 50 IKAA COCc1cc(C)nc2sc(C(=O)Nc3ccc(Br)c(Cl)c3)c(N)c12 694204 XMPZBRNNEKHTJB-UHFFFAOYSA-N 440.750 5.002 0 50 IKAA COc1ccc(-c2nc3cc(C)ccc3o2)cc1NC(=O)c1cccc(Br)c1 888125 KATXERWLFPQBHD-UHFFFAOYSA-N 437.293 5.827 0 50 IKAA C[C@H](Oc1ccc(C(=O)NCc2ccccc2)cc1)C(=O)Nc1ccccc1C(F)(F)F 938037 VPPJQZWQPCRZHL-INIZCTEOSA-N 442.437 5.041 0 50 IKAA CC1=C(C(=O)Nc2cccc(Cl)c2)[C@H](c2c(Cl)cccc2Cl)NC(=S)N1 1156673 XATGBDVELLIEAR-MRXNPFEDSA-N 426.756 5.078 0 50 IKAA O=C(Nc1cccc2c(NC(=O)c3ccccc3Cl)cccc12)c1ccccc1Cl 1794351 VFUKMJKZIHPTBY-UHFFFAOYSA-N 435.310 6.651 0 50 IKAA CC(=O)c1ccc(OC(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)cc1 2308641 UYYCWHVOEYWRIX-UHFFFAOYSA-N 446.300 6.086 0 50 IKAA CCOc1cc(/C=C2/SC(=S)N=C2O)ccc1OCc1ccc(Cl)c(Cl)c1 2958525 UILKPMXCCDFHLI-RQZCQDPDSA-N 440.373 6.300 0 50 IKAA COc1ccc(C(=O)N[C@@H](Sc2nc3ccccc3o2)C(Cl)(Cl)Cl)cc1 3121955 PIAHQZUGLWTIEC-HNNXBMFYSA-N 431.728 5.055 0 50 IKAA COc1ccc(-c2csc(N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)n2)cc1F 4010032 XUBOXIBPHUMNJX-HSZRJFAPSA-N 429.520 6.314 0 50 IKAA COc1cc(C(=O)Nc2ccc(-c3nc4cc(C)c(C)cc4o3)cc2)cc(OC)c1OC 8830816 BTBXWTAJWTZTOP-UHFFFAOYSA-N 432.476 5.390 0 50 IKAA Cc1ccc(C)c(CN2CC[C@H]3[C@H](CCC(=O)N3Cc3ccc(C(F)(F)F)cc3)C2)c1 11871209 XHGZWJQNAGIFBL-OFNKIYASSA-N 430.514 5.335 0 50 IKAA Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)Nc1ccc(Br)cc1 13331510 HGEKJNZHHRHIGG-UHFFFAOYSA-N 433.737 5.608 0 50 IKAA O=C([C@@H]1CC(c2cccc(Br)c2)=NO1)N(Cc1ccccc1)c1ccccc1 13961062 PKUKIWYYVDBZKN-QFIPXVFZSA-N 435.321 5.176 0 50 IKAA O=C(/C=C/c1cccs1)N(Cc1cccc(OC[C@H]2CC=CCC2)c1)Cc1ccccn1 14994876 ISZYOFYFNNKWAG-FRFYRWIFSA-N 444.600 6.120 0 50 IKAA O=C(CSC(=S)N1CCCCC1)N1N=C(c2cccs2)C[C@@H]1c1ccc(F)cc1 33814636 MNSCDGRDUHDQRO-GOSISDBHSA-N 447.626 5.069 0 50 IKAA CC1=NN(c2ccccc2)C(=O)[C@]12Cc1ccccc1N1CC[C@H](Cc3ccccc3)C[C@H]12 248053088 XSQHHQMZTNHFGM-FNHKZSGOSA-N 435.571 5.480 0 50 IKAA Cn1c(-c2ccc(Br)cc2)cn(CC(=O)c2ccc(-c3ccccc3)cc2)c1=N 334157485 AFANJVVOXUNTBV-UHFFFAOYSA-N 446.348 5.285 0 50 IKAA O=S(=O)(c1ccc(C2CCCCC2)cc1)N1CCc2ccccc2[C@@H]1c1ccccc1 1875343335 XUJUGFAXYDFKCB-MHZLTWQESA-N 431.601 6.071 0 50 IKAA O=C([C@@H](Cc1ccc(Cl)cc1)c1ccccc1)N1CCCN2c3ccccc3C[C@H]2C1 2325817571 CBXOMVHEHQNEPS-DQEYMECFSA-N 430.979 5.330 0 50 IKAA CCOC(=O)c1cc(C(=O)c2ccccc2)n2cnc(-c3cccc(Br)c3)cc12 637428 IVVXJVZQSYPWQN-UHFFFAOYSA-N 449.304 5.172 0 50 IKAA CCOC(=O)c1c(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)sc2c1CCCC2 1886779 PGIJOBUHLUHZFE-LLVKDONJSA-N 442.364 5.516 0 50 IKAA COc1cc(/C=C/C(=O)Nc2ccc(N3CCCCC3)cc2)ccc1OCc1ccccc1 1910223 INCAWQQTRDILIX-GZTJUZNOSA-N 442.559 5.916 0 50 IKAA CC[C@H](C(=O)Nc1sc(C(=O)OC(C)C)c(C)c1C(=O)OC(C)C)c1ccccc1 2087422 OQNFAEUYGQCPKU-KRWDZBQOSA-N 431.554 5.319 0 50 IKAA Cc1ccc(NC(=O)CSc2nnc(SCc3ccc(Cl)cc3)s2)c(C)c1 2506940 WKXDKRUAUJRCNJ-UHFFFAOYSA-N 436.027 5.831 0 50 IKAA C[C@H]1CCc2nc(NC(=O)CCn3nc(C(F)(F)F)c(Cl)c3C3CC3)sc2C1 2782305 FGLUSNVSSMMVRR-VIFPVBQESA-N 432.899 5.043 0 50 IKAA CC(C)(C)c1cc(C(C)(C)C)c(OC(=O)c2ccc(-c3ccccc3)cc2)c(C(C)(C)C)c1 2832025 RLMOOXZCRZINKQ-UHFFFAOYSA-N 442.643 8.465 0 50 IKAA C[C@H](Oc1ccc(Cl)cc1Cl)c1nc(-c2ccc(NC(=O)c3ccco3)cc2)no1 2848403 JKFJOGRDVPVUMJ-LBPRGKRZSA-N 444.274 6.029 0 50 IKAA Cc1cc2nc(-c3cccc(NC(=O)c4ccc(Cl)cc4Cl)c3C)oc2cc1C 2985795 QQRKNOXKTFWIMG-UHFFFAOYSA-N 425.315 6.979 0 50 IKAA CSc1nc2ccc3nc(NC(=O)C(c4ccccc4)c4ccccc4)sc3c2s1 11852816 UFOBDFMYJABXGK-UHFFFAOYSA-N 447.610 6.399 0 50 IKAA in-vitro COc1ccc(CN2CCOc3c(O)cc(-c4nc5ccccc5s4)cc3C2)c(F)c1 14992864 YPQLJRSXPBVXSM-UHFFFAOYSA-N 436.508 5.211 0 50 IKAA O=C(Nc1cccc(NC(=O)c2ccccc2-c2ccccc2C(=O)O)c1)c1nccs1 16275926 MXFUBFPJYRWNFN-UHFFFAOYSA-N 443.484 5.013 0 50 IKAA C[C@@H]1CCc2sc3ncnc(N4CCN(Cc5cccc6ccccc56)CC4)c3c2C1 19682054 SGRGRILEIUCSQH-GOSISDBHSA-N 428.605 5.292 0 50 IKAA Cc1ccc2c(c1)c1c3n2CCN(C[C@H](O)c2ccc(Br)cc2)[C@H]3CCC1 19703247 ZMUNWOYASSHYBX-VXKWHMMOSA-N 425.370 5.139 0 50 IKAA biogenic Cn1nc(C(F)(F)F)c2cc(C(=O)Nc3ccc4oc(-c5ccccc5)cc4c3)sc21 20617059 BIJYWQOYRZGDOK-UHFFFAOYSA-N 441.434 6.319 0 50 IKAA CN(Cc1csc2ccccc12)C(=O)c1cc(S(=O)(=O)C2CCCC2)ccc1F 225486353 HQRQOPDTIFXNOW-UHFFFAOYSA-N 431.554 5.029 0 50 IKAA COc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2ccc(OC)c(Cl)c2)cc1 824692956 CEMKEELBKRAKAG-UHFFFAOYSA-N 447.922 5.140 0 50 IKAA COCCN(Cc1ccc2c(c1)C1c3ccccc3C2c2ccccc21)C[C@@H]1CCCO1 952964092 LGWCWEHGBZAARK-MGKOBSPESA-N 425.572 5.301 0 50 IKAA Cc1cccc(-n2cc(O)c(C(=O)N[C@@H](C)c3ccccc3OCc3ccccc3)n2)c1C 1875336220 WRTMQCPTEQDVQR-FQEVSTJZSA-N 441.531 5.265 0 50 IKAA CCOc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2cccc3ccccc23)cc1 2050024807 YLDZZYRDWLQGTN-UHFFFAOYSA-N 447.538 6.021 0 50 IKAA CCc1ccccc1N(CC(=O)Nc1ccccc1C(C)C)S(=O)(=O)c1ccccc1 982855 LMMYRDHZKAHXJE-UHFFFAOYSA-N 436.577 5.206 0 50 IKAA CC[C@H](Oc1ccccc1)C(=O)Nc1cccc(NC(=O)[C@H](CC)Oc2ccccc2)c1 1116562 BGUCMNOSCWWCIW-ZEQRLZLVSA-N 432.520 5.279 0 50 IKAA Cc1ccc(-c2nc3ccccc3o2)cc1NC(=O)c1cccc(OCc2ccccc2)c1 2987910 JYMJSYZXGFWJRA-UHFFFAOYSA-N 434.495 6.635 0 50 IKAA CC(C)c1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 3880974 DMJJRJTVYCLVAS-VWLOTQADSA-N 429.516 5.865 0 50 IKAA CC(C)n1c2ccccc2c2nnc(SCCCC(=O)c3ccc(C(C)(C)C)cc3)nc21 9408839 JMLJCSOUHQBWOP-UHFFFAOYSA-N 446.620 6.613 0 50 IKAA CCc1c(C)sc(NC(=O)c2cc(SC)ccc2Cl)c1C(=O)N1CCCCC1 17101021 HDYGKCPMYCSUJY-UHFFFAOYSA-N 437.030 5.873 0 50 IKAA Cc1ccc(C)c(-c2csc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)O)c2C(=O)OC(C)C)c1 19638731 FNIQUPYBPLSIFG-IRXDYDNUSA-N 443.565 5.427 0 50 IKAA Cc1cccc2c(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)cc(-c3cccnc3)nc12 20418348 IMRFOKUCNYWSSP-YRNVUSSQSA-N 448.570 5.076 0 50 IKAA CN(C)CCC[C@@]1(c2ccccc2)C(=O)N(N(C)Cc2ccccc2Cl)c2ccccc21 31880600 VFIRCPLYLNAYJS-MHZLTWQESA-N 448.010 5.362 0 50 IKAA O=C(Nc1ccccc1OC[C@@H]1CCCO1)c1ccc(CN2CCc3ccccc3C2)cc1 952970770 CUROYYWUWPILJZ-VWLOTQADSA-N 442.559 5.055 0 50 IKAA Cc1cc(NC(=O)Cc2c(C)noc2C)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 1857527493 YTXHQEMEVUXIRB-UHFFFAOYSA-N 431.414 5.052 0 50 IKAA CC(C)c1cnc(Cl)nc1N1C[C@@H]2CCC[C@@H](NC(=O)[C@@H]3C[C@@H](C)C[C@@H](C)C3)[C@H]2C1 1875338197 PNUCWJWJIOUNBA-LMPAGSGNSA-N 433.040 5.047 0 50 IKAA CCc1ccc(-c2cc(C(=O)Nc3ccncc3)c3cc(Br)ccc3n2)cc1 648467 DOMJFNDJDCLKST-UHFFFAOYSA-N 432.321 5.874 0 50 IKAA O=C1c2ccccc2C(=O)N1CN(C(=O)c1ccccc1)c1ccc(Oc2ccccc2)cc1 820587 XECPRXCRAQFJAK-UHFFFAOYSA-N 448.478 5.379 0 50 IKAA Cc1ccc(C(=O)[C@]2(C)[C@H]3c4c(ccc5ccccc45)OC(=O)[C@]32C(=O)c2ccccc2)cc1 1132520 PSNWSURSFLGIJU-TZFWCWEWSA-N 446.502 5.923 0 50 IKAA CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3Br)C(=O)[C@H]12 1225937 FJFADLXKPKKGLD-NFJKTXFASA-N 444.328 5.020 0 50 IKAA biogenic Cc1ccccc1C(=O)Oc1ccc2c(=O)c(-c3nc4ccccc4s3)c(C)oc2c1C 1778187 ZMHYJFNVHZZDJZ-UHFFFAOYSA-N 441.508 6.214 0 50 IKAA biogenic O=c1c2ccccc2nc(-c2ccc(Cl)cc2)n1CCCCOc1ccccc1Cl 1821314 PRLJWYLXZVUWLH-UHFFFAOYSA-N 439.342 6.230 0 50 IKAA Cc1nn(Cc2cccc(Oc3ccccc3)c2)c(C)c1NC(=O)c1ccc2c(c1)OCO2 2763982 QBKKTAHAGAHBDJ-UHFFFAOYSA-N 441.487 5.322 0 50 IKAA Cc1ccc(Cl)cc1NC(=O)C(C(=O)Nc1cc(Cl)ccc1C)c1ccccc1 2826431 OKWHTSDLVJSHCO-UHFFFAOYSA-N 427.331 5.971 0 50 IKAA Cc1ccc(NC(=O)COc2cc(C)cc3oc(=O)c(Cc4ccccc4)c(C)c23)cc1 2856230 BOAFQCZAHSQTAO-UHFFFAOYSA-N 427.500 5.327 0 50 IKAA Cc1occc1C(=O)N(C)[C@@H](Cc1ccccc1F)C1CCN(Cc2ccccc2)CC1 11784042 QUMCBIWMIKGKJX-SANMLTNESA-N 434.555 5.323 0 50 IKAA CSc1ccc(CN2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)cc1 12432027 FVXJBIBSUXZZOB-UHFFFAOYSA-N 448.636 5.404 0 50 IKAA COc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2cc3ccccc3[nH]c2=O)cc1C 12712805 OKLZGNHXJOLHIT-NDEPHWFRSA-N 449.554 5.474 0 50 IKAA O=C(Nc1cccc(-c2cscn2)c1)C1CCN(Cc2cccc(-c3ccco3)c2)CC1 12835842 YKOPSUAVTLWBHH-UHFFFAOYSA-N 443.572 5.921 0 50 IKAA CCn1cc([C@H]2NC(=O)c3sc4nc(C(F)F)cc(-c5ccccc5)c4c3N2)c(C)n1 13958139 CBGTXTSSQJKYRG-HXUWFJFHSA-N 439.491 5.280 0 50 IKAA C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(C(=O)Oc4ccc(Cl)cc4Cl)cc3)C(=O)[C@@H]2C1 17987156 QTCJFMOFDDJBDD-OAUYIBNBSA-N 432.303 5.138 0 50 IKAA Cc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2ccc(CN3CCCC3)s2)n1 20454369 HLGPKDZZTCJXGI-MHZLTWQESA-N 442.632 5.676 0 50 IKAA CC(C)(C)OC(=O)N1CCC(COc2cc(Br)cc(Br)c2)CC1 65337413 KFYHCQLOMWOCOI-UHFFFAOYSA-N 449.183 5.238 0 50 IKAA in-vitro CC(=O)N[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H]([C@@H](C)CCCC(C)C)[C@]4(C)CC[C@H]32)C1 253612117 NIJKPJNXBCARQP-JPICPFBJSA-N 427.717 7.533 0 50 IKAA CO[C@H](c1noc(-c2ccc(Oc3ccccc3)cc2)n1)c1ccccc1Br 1875335782 HAFZIJGVJWJBAJ-FQEVSTJZSA-N 437.293 6.027 0 50 IKAA CCOC(=O)c1c(NC(=O)/C=C/c2ccc(Cl)cc2Cl)sc(C(C)=O)c1C 852094 OXQNMSSMKTUZPG-SOFGYWHQSA-N 426.321 5.395 0 50 IKAA O=C(Nc1ccc(I)cc1Cl)c1ccc(Cl)cc1Cl 1217505 QJTHCHONQCATIA-UHFFFAOYSA-N 426.468 5.504 0 50 IKAA COc1ccc(-c2cc(C(=O)NC3CCCCC3)c3cc(Br)ccc3n2)cc1 2089890 KUIXXYOPOQOQQA-UHFFFAOYSA-N 439.353 5.735 0 50 IKAA COc1ccc(C(=O)COC(=O)c2c(C)c(-c3ccc(C)cc3)nc3ccc(C)cc23)cc1 2199184 JVFFPFKAFKTIJS-UHFFFAOYSA-N 439.511 5.875 0 50 IKAA Cc1ccc(-n2c(SCC(=O)Nc3cc(Cl)ccc3C)nc3ccccc3c2=O)cc1 2258385 HHRZOSXEVJCICC-UHFFFAOYSA-N 449.963 5.387 0 50 IKAA CCCOP(=O)(OCCC)[C@@H](Nc1cccc(C(F)(F)F)c1)c1ccc(C)cc1 2870273 FVCVQWUTOOUNMO-HXUWFJFHSA-N 429.419 7.171 0 50 IKAA CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 3870056 CAHGCLMLTWQZNJ-BQNIITSRSA-N 426.729 8.479 0 50 IKAA endogenous,in-man O=C(Nc1cccc2c(NC(=O)[C@@H]3C[C@@H]3c3ccccc3)cccc12)[C@@H]1C[C@@H]1c1ccccc1 4011738 PNVFCFVHVYRXRA-VEYUFSJPSA-N 446.550 6.324 0 50 IKAA COC(=O)c1ccc(C)c(NC(=O)c2cc(-c3cccnc3)nc3c(Cl)cccc23)c1 6432682 HOBIODHEGUVRBT-UHFFFAOYSA-N 431.879 5.298 0 50 IKAA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@]3(C)c2ccc(Br)cc2)cc1 8431678 URAQWUKSEIIJRB-LADGPHEKSA-N 449.348 5.874 0 50 IKAA Cc1c(C(=O)NCc2cccc(Cl)c2)sc2ncnc(N(C)C3CCCCC3)c12 8607025 OOWRMNBZZTYWMR-UHFFFAOYSA-N 428.989 5.352 0 50 IKAA COC(=O)c1sc(NC(=S)Nc2ccccc2-c2ccccc2)c(C(=O)OC)c1C 16345367 KERQUIBVZQFMEK-UHFFFAOYSA-N 440.546 5.106 0 50 IKAA Cc1ccc(C)c(OCCOc2c(Cl)cc(Cl)cc2/C=C2\SC(=N)NC2=O)c1 22228837 GCUSOUKAUICMKA-MFOYZWKCSA-N 437.348 5.207 0 50 IKAA CCc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2cccs2)cc1 25582067 YLCOTQZXGPXGPW-DENIHFKCSA-N 439.378 6.315 0 50 IKAA COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CCC(=O)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 34651615 FDAJEJPIKYXZFX-WSVQCUFFSA-N 426.641 6.504 0 50 IKAA CCOc1ccc(C[C@@H](C)CNC(=O)Nc2ccc(-n3ncc4ccccc43)cc2)cc1 1875327679 FWCSHNPAWFLFIN-LJQANCHMSA-N 428.536 5.425 0 50 IKAA O=C(N[C@H](c1ccccc1)c1cc(Cl)cc(Cl)c1)[C@@H]1C[C@]12C(=O)Nc1ccccc12 1875347057 PUHYUQBLIODNSU-XZDHIHRUSA-N 437.326 5.109 0 50 IKAA O=C(c1csc(Cc2cccc(F)c2)n1)N1CCC(Oc2ccc(Cl)cc2)CC1 2325822552 BFCDCJHNQSLULO-UHFFFAOYSA-N 430.932 5.210 0 50 IKAA CCOC(=O)c1c(NC(=O)c2c(-c3ccccc3)noc2C)sc2c1CC[C@H](CC)C2 2084470 YZFYMXXXVIVAAR-HNNXBMFYSA-N 438.549 5.655 0 50 IKAA COc1ccc(C(=O)NC(=S)Nc2ccc(Oc3ccc(Cl)cc3)cc2)cc1Cl 2304090 DWOXZRXKVPBCJJ-UHFFFAOYSA-N 447.343 5.921 0 50 IKAA COc1ccc(OCC(=O)Nc2ccc(Cl)c(-c3nc4cc(C)c(C)cc4o3)c2)cc1 2979458 QDDAUOQJCIERHB-UHFFFAOYSA-N 436.895 5.791 0 50 IKAA Cc1cccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4ccccc4s3)c2)c1 2991184 LWCARAYYEGTEAL-UHFFFAOYSA-N 437.977 6.052 0 50 IKAA CCC(C)(C)c1ccc(OCCCC(=O)Nc2ccc(Cl)cc2)c(C(C)(C)CC)c1 4831692 ZLDGAQPTBIELNZ-UHFFFAOYSA-N 430.032 7.513 0 50 IKAA COc1ccc([C@H]2C[C@@](C)(c3ccc(OC)cc3OC)Nc3ccccc3N2)c(OC)c1 8926440 JWVZTZOXYYWLSE-BVAGGSTKSA-N 434.536 5.605 0 50 IKAA Cc1ccc(OCc2nc3ccccc3n2C2CCN(C(=O)Cc3ccsc3)CC2)cc1 11784899 VAJNGYSJZMHRNI-UHFFFAOYSA-N 445.588 5.391 0 50 IKAA COc1cc(CNCc2cccnc2)cc(Br)c1OCc1ccc(C)cc1 13945875 KBAIJVSILUKZOG-UHFFFAOYSA-N 427.342 5.030 0 50 IKAA CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)NCc1ccc(F)cc1 17096017 XTYHUVPMGUOJPN-UHFFFAOYSA-N 428.554 5.141 0 50 IKAA CC1=C(C)C[C@@H](C(=O)O)[C@@H](C(=O)Nc2scc(-c3ccccc3)c2C(=O)OC(C)C)C1 19634412 SYBUSEMDBTWOMT-ZWKOTPCHSA-N 441.549 5.366 0 50 IKAA COc1ccccc1[C@H]1Oc2c(Cl)cc(Cl)cc2[C@@H]2CC(c3ccccc3)=NN21 19898912 LKDWIBJAODAFFN-NZQKXSOJSA-N 425.315 6.244 0 50 IKAA COc1ccc(/C=C2\C[C@@H]3[C@@H]4CCc5cc(OC)ccc5[C@@H]4CC[C@@]3(C)[C@H]2OC(C)=O)cc1 245253622 JPPVXERJZNMYHM-SLVLOJHMSA-N 446.587 6.185 0 50 IKAA O=C1CC[C@H](c2c(-c3ccc(Br)cc3)[nH]c3ccccc23)N1Cc1ccccc1 334163566 XHCTVCBPWABNCI-JOCHJYFZSA-N 445.360 6.461 0 50 IKAA Cc1nc(COc2ccc(Cl)cc2)sc1C(=O)N[C@@H](c1ccccc1)c1cccnc1 485482466 RYEGAWOQMVCFDB-QFIPXVFZSA-N 449.963 5.598 0 50 IKAA CC(=O)c1c(C)oc2ccc(N(C(=O)C3CCCCC3)S(=O)(=O)c3ccccc3)cc12 950297 YDWASFLMAPTTPD-UHFFFAOYSA-N 439.533 5.246 0 50 IKAA O=C(CSc1nc2ccccc2n1Cc1ccccc1)c1cc2ccccc2oc1=O 1101352 SFGONQXLCXLPMQ-UHFFFAOYSA-N 426.497 5.166 0 50 IKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)c2cccc(C)c2)cc1 1172250 QELHPYYFJNGIQR-UHFFFAOYSA-N 442.968 5.099 0 50 IKAA O=C(c1ccc(-c2ccccc2)cc1)c1no[n+]([O-])c1C(=O)c1ccc(-c2ccccc2)cc1 1230560 XEYKQLLESGXTRH-UHFFFAOYSA-N 446.462 5.104 0 50 IKAA COc1ccc(CSc2nnc(SCc3cccc(C(F)(F)F)c3)s2)cc1 1776687 XACKOLFEFBZFNS-UHFFFAOYSA-N 428.526 6.150 0 50 IKAA CCc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccccc4F)c3)nc2c1 2983062 QTSJDGMFJLQWNM-UHFFFAOYSA-N 433.508 5.632 0 50 IKAA Clc1cccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccccc4)=NN32)c1 8426595 HDRLSWSVJAQBLU-RBBKRZOGSA-N 439.740 6.345 0 50 IKAA O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nnc(COc2ccccc2Cl)s1 8743597 CZDNBPWXSNGRLN-UHFFFAOYSA-N 429.716 5.721 0 50 IKAA Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc(Cl)c(C(=O)O)c3)o2)cc1Cl 9428564 TZJBOCCIINMEFU-UHFFFAOYSA-N 449.315 5.387 0 50 IKAA CO[C@@H]1CCCN(C2CCN(c3ccc(NC(=O)CCCCc4ccccc4)cc3)CC2)C1 15070466 XGXCBEDCLZFNKE-HHHXNRCGSA-N 449.639 5.118 0 50 IKAA O=C(CCc1nc(-c2ccccc2Cl)no1)Nc1cc(C(F)(F)F)ccc1Cl 16448034 UNXPBXMRMQIECF-UHFFFAOYSA-N 430.213 5.634 0 50 IKAA Cc1cc(Cl)ccc1OCc1nnc(SCc2ccc(Cl)c(Cl)c2)n1C 17096166 LUXNHQHYERFUFX-UHFFFAOYSA-N 428.772 5.955 0 50 IKAA COC[C@@H](C)Oc1ccc(CN(C(=O)/C=C/c2ccccc2Cl)C2CCCC2)cc1 20256544 VWVOODIQENUKBG-NRMGUKERSA-N 427.972 5.738 0 50 IKAA CCCCCCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(CCC(=O)O)oc2cc1O 21539836 OGSFNZBRHXKTDM-UHFFFAOYSA-N 448.519 5.192 0 50 IKAA biogenic O=C(Oc1ccc(-c2ccccc2)cc1)c1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 102518753 VVQKZKRZFXMBPQ-WIHVIGOGSA-N 437.495 5.108 0 50 IKAA N#Cc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(C#N)cc5)cc4)s3)cc2)cc1 138033977 ZGKCDSVDILWDGQ-UHFFFAOYSA-N 438.555 8.159 0 50 IKAA O=C1C[C@@H](c2cccc(OC(F)F)c2)c2cn(Cc3cccc(F)c3)c3cccc(c23)N1 409415531 NVUIZLROASQATR-IBGZPJMESA-N 436.433 5.904 0 50 IKAA Cc1ccc(-c2cc(C(=O)N[C@@H](C)c3ncc(-c4ccccc4)o3)c3c(C)noc3n2)cc1 1776003800 AUMWEXYQGIYSHY-KRWDZBQOSA-N 438.487 5.653 0 50 IKAA CC(C)CC(CC(C)C)C(=O)N1CCC2(CCCN2c2nc(Cl)ncc2Cl)CC1 1875336238 AIAAXIULHRATMC-UHFFFAOYSA-N 441.447 5.453 0 50 IKAA CCOC(=O)c1cc(C(=O)c2cccs2)n2c3ccccc3n(Cc3ccccc3)c12 632537 NESZYJMFVFTDAS-UHFFFAOYSA-N 428.513 5.412 0 50 IKAA COC(=O)c1c(C)oc2cc(Br)c(OCc3c(Cl)cccc3Cl)cc12 947170 VZNWEHLKDOXDEL-UHFFFAOYSA-N 444.108 6.176 0 50 IKAA biogenic Brc1c(CCc2ccc3ccccc3c2Br)ccc2ccccc12 1600702 DBHZYJRVASQHPD-UHFFFAOYSA-N 440.178 7.303 0 50 IKAA Cc1ccc(OCCn2c(-c3ccc(Br)cc3)nc3ccccc3c2=O)cc1C 2946643 DFUPBEKCBPNZHZ-UHFFFAOYSA-N 449.348 5.522 0 50 IKAA Cc1cc(C)n(CCc2nc3c4ccccc4nc(SCc4ccc(Cl)cc4)n3n2)n1 2969215 PUQAXFUVKFDKJE-UHFFFAOYSA-N 448.983 5.279 0 50 IKAA CCCCCCOc1ccc(/C=C/C(=O)Nc2c(C(C)C)cccc2C(C)C)cc1OC 4040146 NRIFRLCNOLADAH-BMRADRMJSA-N 437.624 7.553 0 50 IKAA Clc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccncc2)cc1 6444793 RECBXZKDZRLXGY-TZIWHRDSSA-N 440.728 5.740 0 50 IKAA C[C@@H](NC(=O)c1c(NC(=O)c2ccccc2F)sc2c1CCCCC2)c1ccccc1 6732317 VETUNSGQTQZBLA-MRXNPFEDSA-N 436.552 5.899 0 50 IKAA FC(F)(F)c1cccc(N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccccc2Cl)c1 8427278 RQUKCQIIDVSERG-OAQYLSRUSA-N 435.276 7.368 0 50 IKAA COc1ccc(OCc2cccc(C(=O)Nc3ccc(CN4CCCCC4)cc3)c2)cc1 8684277 BLOGWUGUDOCQQS-UHFFFAOYSA-N 430.548 5.512 0 50 IKAA Cc1cc(-c2nc3ncccc3o2)ccc1NC(=O)COc1ccc(C2CCCCC2)cc1 8831875 PLLGTGNATWENQB-UHFFFAOYSA-N 441.531 6.263 0 50 IKAA CCCSc1nnc(NC(=O)c2nc(SCc3ccccc3)ncc2Cl)s1 8916465 BGLRZXKZMIWADJ-UHFFFAOYSA-N 438.003 5.028 0 50 IKAA Cc1noc(C)c1CC(=O)N(Cc1cccc(OCc2ccc(F)cc2)c1)C1CCCC1 11816019 PUBQAIMCDFFHQG-UHFFFAOYSA-N 436.527 5.523 0 50 IKAA Cc1ccc(C(=O)Nc2c(C(=O)Nc3cccc(Cl)c3)cnn2-c2ccccc2)cc1 19908483 DXHUZSKJBHPOGT-UHFFFAOYSA-N 430.895 5.339 0 50 IKAA Cc1noc(C)c1COc1ccc(C(=O)Nc2cnn(Cc3cccc(Cl)c3)c2)cc1 20616212 NPTQRRUKCRNUMC-UHFFFAOYSA-N 436.899 5.021 0 50 IKAA O=C(c1ccc(Cl)cc1)[C@H]1Oc2ccccc2[C@@H]2CC(c3ccc4ccccc4c3)=NN21 25576685 RPOQKDRVSTUDGM-RPLLCQBOSA-N 438.914 6.246 0 50 IKAA CC(C)(C)C(=O)Nc1ccc(-c2csc(NC(=O)C(C)(C)COCC(F)F)n2)cc1 170605039 ITNXWHJOGXUMIQ-UHFFFAOYSA-N 439.528 5.041 0 50 IKAA O=C(NNc1c(Cl)cc(Cl)cc1Cl)C1(c2ccccc2Cl)CCOCC1 170622880 HTGUWGUTNZJXAC-UHFFFAOYSA-N 434.150 5.492 0 50 IKAA COc1cccc(C2=NN3[C@H](c4cccc(Cl)c4)Oc4ccc(Cl)cc4[C@H]3C2)c1 248255474 SASODPZEMGMLTA-GGAORHGYSA-N 425.315 6.244 0 50 IKAA O=C1c2cc3c(cc2[C@@H]2C[C@@H](OCc4ccccc4)C=C[C@H]2N1Cc1ccccc1)OCO3 252494181 NNEHPIVKHTYVNA-UMXIMWEHSA-N 439.511 5.069 0 50 IKAA C[C@@H](NC(=O)c1cnc(OCc2ccccc2)cn1)c1cccc(SC(F)(F)F)c1 1875330250 UGTFOMUPWPLACR-CQSZACIVSA-N 433.455 5.159 0 50 IKAA Cc1ccccc1CNc1ccccc1NC(=O)c1cc(NC(=O)NC(C)C)ccc1O 2325879127 IZHJNLSXXYECJP-UHFFFAOYSA-N 432.524 5.095 0 50 IKAA Cc1cc2nn(-c3ccccc3)nc2cc1NC(=O)c1ccc(OCc2ccccc2)cc1 992043 QIOPFCVBPPTGIY-UHFFFAOYSA-N 434.499 5.560 0 50 IKAA COc1cc(OC)c(NC(=O)c2cc(-c3ccccn3)nc3c(C)cc(C)cc23)cc1Cl 1074146 GFYYDVHKMDJYDT-UHFFFAOYSA-N 447.922 5.837 0 50 IKAA O=C(CSCc1ccccc1Cl)Nc1ccccc1C(=O)NCCc1ccccc1 1139960 NMPHZHBUPJZPHN-UHFFFAOYSA-N 438.980 5.184 0 50 IKAA COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)c2ccc(Br)o2)cc1 1150734 VXWVOGVDWGIQCK-OAHLLOKOSA-N 431.311 5.104 0 50 IKAA aggregator COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C)c(C)cc4o3)cc2)cc1 1169719 ZMQJKRUROPCBGC-UHFFFAOYSA-N 431.517 5.247 0 50 IKAA O=C(COC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccc(Cl)cc12)c1ccccc1 2312790 JMIJHWYXBKGSDO-UHFFFAOYSA-N 436.294 6.248 0 50 IKAA O=C(C1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1)N1CCc2ccccc2C1 2828241 NRPLQZLUTNAHIQ-UHFFFAOYSA-N 440.587 5.063 0 50 IKAA Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)Nc2ccc(Cl)cc2C)cc1 2858226 MOBYQVOTUFWKLD-UHFFFAOYSA-N 428.941 5.034 0 50 IKAA COc1cc2sc(NC(=O)c3cc(Br)ccc3Cl)nc2cc1Cl 2859660 NRZWHJDRAAKYJQ-UHFFFAOYSA-N 432.126 5.627 0 50 IKAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Cl)cc3C)ccc2C)cc1C 2874574 YKBBFOKTLXHKMC-UHFFFAOYSA-N 442.968 5.627 0 50 IKAA COc1ccc(C(=O)N[C@@H](Sc2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1 2905458 MRIRDTYIRGDISF-HNNXBMFYSA-N 425.164 5.567 0 50 IKAA in-vivo O=C(c1ccccc1-c1ncc[nH]1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccccc1F 11753992 VULYHADMXLXPDI-VWLOTQADSA-N 436.490 5.485 0 50 IKAA C[C@@H](CC(F)(F)F)N1CCC(Oc2ccc(C(=O)NC3CCCC3)cc2Cl)CC1 12456682 ZPTJURRBJVOHLF-AWEZNQCLSA-N 432.914 5.197 0 50 IKAA O=C(Nc1cccc(-c2cc3ccccc3[nH]2)c1)C1CCN(C(=O)[C@H]2CC23CCCC3)CC1 12581191 MCSNZTSFTBBFBM-HSZRJFAPSA-N 441.575 5.592 0 50 IKAA COc1cc2nc(-c3ccccc3)c(CNCCc3ccccc3)cc2c(OC)c1OC 14984238 AZDZHBKBCRDFCE-UHFFFAOYSA-N 428.532 5.260 0 50 IKAA C[C@@H]1CCC[C@@H](NC(=O)COc2ccc3c(=O)c(Oc4ccc(F)cc4)coc3c2)[C@@H]1C 16247905 BZRSUEVHRVRBST-WHSLLNHNSA-N 439.483 5.044 0 50 IKAA Cc1ccc(NC(=O)OC[C@@H](COc2ccccc2C)OC(=O)Nc2ccc(C)cc2)cc1 25575071 JXVVANZVQFXXMP-HSZRJFAPSA-N 448.519 5.857 0 50 IKAA COC(=O)c1ccc([C@H]2Oc3c(OC)cccc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 25581515 SPGXZPLSFHAKBE-XUZZJYLKSA-N 448.906 5.378 0 50 IKAA Cc1ccc(NC(=O)c2c(O)c3ccccc3n(CCC(C)C)c2=O)c(Br)c1 100658295 WDUYLPRLMWEEMT-UHFFFAOYSA-N 443.341 5.076 0 50 IKAA O=C1[C@@H]2[C@@H](c3ccccc3)O[C@@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)N[C@H]2c1ccccc1 106262866 IBONGHOLTHILSV-JHXPFGCGSA-N 445.562 6.387 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC=C3[C@H]2CC[C@]2(C)[C@@H]3CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C)C1 257357258 MXEWOTISHNVRHW-MUQIFWLZSA-N 440.712 7.982 0 50 IKAA C[C@]1(Cc2ccccc2C(F)(F)F)CCCN1C(=O)Nc1cc(Cl)cc(Cl)c1 1875306186 WUHAYHYEVCLBDQ-LJQANCHMSA-N 431.285 6.641 0 50 IKAA Cc1ccc(O[C@H](C)C(=O)Nc2c(C)nn(Cc3ccc(Cl)cc3Cl)c2C)cc1C 672315 ICYGTUYVZHDDSI-QGZVFWFLSA-N 446.378 5.878 0 50 IKAA O=C(CSc1nnc2sc3ccccc3n12)Nc1ccc(Cl)c(C(F)(F)F)c1 710205 ONOHEIVPPBBCPI-UHFFFAOYSA-N 442.875 5.347 0 50 IKAA Cc1ccc(S(=O)(=O)[C@@H](CC(=O)c2ccccc2)c2ccc(Cl)cc2Cl)cc1 1453565 ZJAVFBWHJVZARR-QFIPXVFZSA-N 433.356 6.090 0 50 IKAA Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1ccc(F)cc1)N(c1cccc(Cl)c1)C3=O 2872428 DFZCPZSABVBUOL-JOCHJYFZSA-N 433.866 5.952 0 50 IKAA CCOc1ccc(C(=O)Nc2cc(-c3nc4ccccc4s3)ccc2Cl)cc1Cl 2930681 ZORATTCDGGBAJU-UHFFFAOYSA-N 443.355 6.921 0 50 IKAA CN(C)Cc1cc(-c2nc3ccccc3s2)ccc1OCC(=O)NCC1CCCCC1 12457123 BXCYNZQAWIKIHA-UHFFFAOYSA-N 437.609 5.100 0 50 IKAA O=C(Nc1ccccc1Cl)C12CC3CC(C1)CC(C(=O)Nc1ccccc1Cl)(C3)C2 15799850 BDOWXDFYZPJIKM-UHFFFAOYSA-N 443.374 6.157 0 50 IKAA O=C(NCc1ccc(Cl)cc1)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 16478900 JBCHGBVUGOJQDO-UHFFFAOYSA-N 432.995 5.725 0 50 IKAA OC1=NC(=S)S/C1=C\c1ccc(OCCCOc2ccc(Cl)cc2)c(Cl)c1 32670983 NCRPGOLKQFDYON-BOPFTXTBSA-N 440.373 6.170 0 50 IKAA CCOc1cc(CN2CCC[C@H](c3n[nH]cc3-c3c(F)cccc3F)C2)ccc1OC 42925966 PQDMCVRJXOYHHA-KRWDZBQOSA-N 427.495 5.142 0 50 IKAA CCOC(=O)N1C=C[C@H]2[C@H](C=C1)[C@@]1(C)C(=O)[C@@]2(C)C(c2ccccc2)=C1c1ccccc1 104277744 QMEPKVMPTAEAGK-SHRQFBHGSA-N 425.528 5.938 0 50 IKAA CC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2=C(c2ccccc2)c2ccccc2)c1 222312331 GHVOMBLDMXBYRR-LSGCGUROSA-N 445.518 5.313 0 50 IKAA C[C@H](N[C@@H](C)[C@H]1CCN(Cc2ccccc2)C1)c1nc(-c2cccc(C(F)(F)F)c2)no1 252486076 DPHYODNXHRBPLX-ZWOKBUDYSA-N 444.501 5.317 0 50 IKAA Cc1cccc(OC[C@@H](O)CN(Cc2ccc(-c3ccccc3C(F)(F)F)o2)C2CC2)c1 2325870164 LNTNAXMEXWIZIP-IBGZPJMESA-N 445.481 5.678 0 50 IKAA Cc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2ccccc2Cl)cc1 638178 DWPXVRNTXHVQOB-DNQXCXABSA-N 426.907 5.453 0 50 IKAA Cc1cc(C)n(Cc2ccc(NC(=O)c3ccc(COc4ccccc4Cl)cc3)cc2)n1 654414 QPZIWHYQIKWLHW-UHFFFAOYSA-N 445.950 6.033 0 50 IKAA Cc1ccc(-c2cc(C(=O)N3CCC(Cc4ccccc4)CC3)c3ccccc3n2)s1 994704 JDSUXKMVBVURID-UHFFFAOYSA-N 426.585 6.367 0 50 IKAA COc1ccc(-n2nc3cc(C)c(NC(=O)c4cc5ccccc5o4)cc3n2)cc1Cl 1154790 WFPZCGZHHUETSH-UHFFFAOYSA-N 432.867 5.389 0 50 IKAA Cc1cccc(C)c1NC(=O)CSc1nnc(SCc2ccc(Cl)cc2)s1 2221482 DXXKRZLDTRGGOV-UHFFFAOYSA-N 436.027 5.831 0 50 IKAA Cc1ccc(C)c(N[C@H](NC(=O)c2ccc(C(C)(C)C)cc2)C(Cl)(Cl)Cl)c1 2678301 GMMXKHSIYZUCJA-LJQANCHMSA-N 427.803 6.139 0 50 IKAA CC(C)(C)c1cc(C(=S)N2CCN(c3ccc(F)cc3)CC2)cc(C(C)(C)C)c1O 2858440 ASUNEYDXEOPCCQ-UHFFFAOYSA-N 428.617 5.624 0 50 IKAA Cc1c(NC(=O)c2sc3ccccc3c2Cl)cccc1-c1nc2ccccc2s1 2969616 ALAYFZDVPPBTPN-UHFFFAOYSA-N 434.973 7.392 0 50 IKAA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc(Br)cc2)cc1 6924989 MSPMMWWNSXFDOF-JTHBVZDNSA-N 435.321 5.700 0 50 IKAA Cc1[nH]c2ccc(C(=O)N(Cc3ccncc3)Cc3ccc(OCC(C)C)cc3)cc2c1C 11787072 BXPWVXODIOFPFI-UHFFFAOYSA-N 441.575 6.057 0 50 IKAA COc1cccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4cccs4)=NN32)c1OC 12196335 OVQJWZVQCJAZKM-JTSKRJEESA-N 426.925 5.661 0 50 IKAA C[C@@H](NC(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1)c1ccc(Cl)cc1 12434715 ZMIAPXIWENGSGM-LJQANCHMSA-N 449.982 5.269 0 50 IKAA CC(C)c1cc(C(=O)N2CCC[C@H](CCC(=O)Nc3ccc(C(F)(F)F)cc3)C2)on1 15075133 XCRGKAIUPIIPNX-OAHLLOKOSA-N 437.462 5.088 0 50 IKAA Cc1ccc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2cccc(Cl)c2)nc1 16345390 SPIZYSDPBQJPSZ-HXUWFJFHSA-N 437.282 5.553 0 50 IKAA CCc1c(C)sc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)c1C(=O)Nc1ccc(Cl)cc1 19645431 TTYJOLLCHZKEAH-IAGOWNOFSA-N 446.956 5.130 0 50 IKAA Cc1cccc(C)c1N1C(=O)[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(Cl)cc2)C1=O 135863883 DNRSHPPENRRNNQ-ACIOBRDBSA-N 432.907 5.008 0 50 IKAA CCCc1nnc(N2C[C@H]3[C@@H](NC(=O)[C@H](c4ccccc4)[C@@H](C)CC)CCC[C@H]3C2)s1 1875338390 WFSCTXQECDDOFF-BYGOBXPBSA-N 440.657 5.042 0 50 IKAA Nc1c(C(=O)N2CCc3ccccc3C2)sc2nc3c(c(C(F)(F)F)c12)CCCCC3 663859 HDDQWELEEGSKNN-UHFFFAOYSA-N 445.510 5.365 0 50 IKAA O=C(Nc1cccc(Cl)c1Cl)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1 827118 PCOCGKPYSUTCCJ-UHFFFAOYSA-N 441.196 5.567 0 50 IKAA Cc1sc2nc(SCC(=O)N[C@H](C)c3ccccc3)n(-c3ccccc3)c(=O)c2c1C 1116727 YPBRGLBMWNZBLA-MRXNPFEDSA-N 449.601 5.034 0 50 IKAA O=C(CSc1nc(-c2ccccc2)cc(-c2ccccc2)n1)Nc1ccc(Cl)cn1 1176221 WATNTGBLPHJDTR-UHFFFAOYSA-N 432.936 5.590 0 50 IKAA Cc1cc2nc(-c3cc(NC(=O)c4ccc(Br)o4)ccc3O)oc2cc1C 1186537 UPQXXCXLOBEEDM-UHFFFAOYSA-N 427.254 5.425 0 50 IKAA Cc1ccc(C(=O)[C@@H](OC(=O)c2ccccc2C(=O)c2ccccc2)c2ccccc2)cc1 1863739 MZJGSDCGCQJUCT-NDEPHWFRSA-N 434.491 6.007 0 50 IKAA COc1ccc(N(C)C(=O)c2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)cc1 2069942 WQDNNYCOOUDQOU-UHFFFAOYSA-N 445.522 6.249 0 50 IKAA O=C(Nc1ccccc1Cl)Oc1c(Cl)cc(Br)cc1Br 2167148 ACQYCVISBSMQCM-UHFFFAOYSA-N 439.918 6.129 0 50 IKAA COc1cccc(OCCOc2ccc(/C=C3/N=C(c4ccc(Cl)cc4)OC3=O)cc2)c1 2823596 SIPHWAPWUGNPKL-HZHRSRAPSA-N 449.890 5.151 0 50 IKAA Cc1cc(Br)cc(C)c1NC(=S)NC(=O)c1ccc(-c2ccccc2)cc1 2844149 LVIMDVGTIQMTJR-UHFFFAOYSA-N 439.378 5.860 0 50 IKAA COc1ccc(-c2csc(N3CCN(c4cc(C)nc5ccccc45)CC3)n2)cc1OC 8892185 ZXKOMYIPTDBCFK-UHFFFAOYSA-N 446.576 5.011 0 50 IKAA COc1ccccc1CN1CCC(C(=O)N(CCc2ccccc2)Cc2ccccc2)CC1 9731029 BRXPHNSYSWQCRY-UHFFFAOYSA-N 442.603 5.179 0 50 IKAA CCOc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2cnc(SC)nc2)cc1 12027294 OQTCOERKVXUIOI-XMMPIXPASA-N 430.577 5.226 0 50 IKAA O=C(c1ccccc1)n1c2ccc(Br)cc2c2cc(Br)ccc21 13449823 SQONRPMZFYXHTA-UHFFFAOYSA-N 429.111 6.008 0 50 IKAA CCCC(=O)c1ccc(-c2ccc(OC(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1 25580715 WBCQXWFNFFPJDA-UHFFFAOYSA-N 427.422 6.966 0 50 IKAA Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4ccc([C@H](C)O)cc4)cc3N2)cc1 101193013 GICSYISSFVMOKN-DCPHZVHLSA-N 444.457 5.157 0 50 IKAA Cc1ccc(C)c(NC(=O)c2c(F)c(F)c(C(=O)Nc3cc(C)ccc3C)c(F)c2F)c1 170610181 VPNWCERQYVPLFK-UHFFFAOYSA-N 444.428 5.981 0 50 IKAA CC[C@H](C)NC(=O)[C@@H]1C[C@H](C)N(Cc2nc(-c3ccc(Cl)cc3)no2)[C@@H]2CCCC[C@@H]12 248264817 XLGCRVRNEPZDCK-WPCMGHOJSA-N 445.007 5.074 0 50 IKAA O=C(Nc1nnc(-c2ccc(Oc3ccc(F)cc3)cc2Cl)s1)c1ccc(F)cc1 1775976918 RIAFHVFKPRUPCY-UHFFFAOYSA-N 443.862 6.181 0 50 IKAA COc1ccc(-c2nc(CCCn3cccn3)n([C@H]3CCCCC3(C)C)n2)cc1Cl 1875347576 QHIIKJCPKYJOQR-FQEVSTJZSA-N 427.980 5.578 0 50 IKAA O[C@H](CSc1ccccc1)CN(Cc1ccc(-c2ccccc2C(F)(F)F)o1)C1CC1 2325870022 GIXRIVNTYKPXEL-SFHVURJKSA-N 447.522 6.083 0 50 IKAA O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1sc2ccccc2c1Cl 1085384 JMSULDCJPSKHFA-UHFFFAOYSA-N 448.997 5.372 0 50 IKAA O=C(Nc1ccccc1C(F)(F)F)c1cc(I)ccc1Cl 1184980 MEDDAAPDAVVOGK-UHFFFAOYSA-N 425.575 5.216 0 50 IKAA Cc1ccc(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)cc1Cl 1739808 HJDRXGIMOHKDSJ-UHFFFAOYSA-N 427.498 6.213 0 50 IKAA O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)c1ccc(Cl)cc1Cl 2086839 NZWMNTLWMXBVHW-UHFFFAOYSA-N 440.355 6.216 0 50 IKAA Clc1ccc(N2N=C(c3ccccc3)C[C@@H]2c2ccc(Br)cc2)cc1Cl 4012932 MSTKXIKKYVMIQK-OAQYLSRUSA-N 446.175 7.112 0 50 IKAA Cc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2c(C)n(C)c3ccccc23)CC1 11662028 WKVLPSUPYFSSKX-UHFFFAOYSA-N 441.579 5.081 0 50 IKAA COc1ccc(CN(C(=O)/C=C/c2cccs2)C2CC2)cc1OC1CCCCCC1 11910480 QNUOTFKNRFAAPL-FYWRMAATSA-N 425.594 6.063 0 50 IKAA Cc1ccc(-c2nn(Cn3cc(Cl)cn3)c(-c3ccc(C)cc3)c2Br)cc1 13960782 BULOUYRYNQEGQG-UHFFFAOYSA-N 441.760 5.952 0 50 IKAA O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1cccc2c(Cl)cccc12 16447727 FOXCSHFEWZTZPU-UHFFFAOYSA-N 434.845 5.601 0 50 IKAA Cc1ccccc1NC(=O)c1c(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)sc2c1CCCC2 19632053 UFAWBGSCBXHUCP-HOTGVXAUSA-N 440.565 5.017 0 50 IKAA S=C(Nc1cc(Cl)cc(Cl)c1)N1CCN(Cc2c(Cl)cccc2Cl)CC1 19648444 ZZTGTCSWRRYSBB-UHFFFAOYSA-N 449.234 5.815 0 50 IKAA COC(=O)c1ccc(COc2cc(O)c3c(c2)/C=C/CCCCCCC[C@@H](C)OC3=O)o1 25560661 MZHMBLHEBPTICT-QXLXQBSBSA-N 442.508 5.654 0 50 IKAA O=C(c1ccc(Cl)cc1)[C@@H]1Oc2ccccc2[C@H]2CC(c3ccc4ccccc4c3)=NN12 25576691 RPOQKDRVSTUDGM-SQHAQQRYSA-N 438.914 6.246 0 50 IKAA O=C(c1ccccc1)[C@@H]1Oc2ccccc2[C@H]2CC(c3ccc(Br)cc3)=NN12 216046176 DFWBJUZUJMINIE-OFNKIYASSA-N 433.305 5.202 0 50 IKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 256415705 FPTJELQXIUUCEY-UCZIWQKLSA-N 430.761 8.495 0 50 IKAA biogenic CCOc1cccc(-c2cc(C(=O)Nc3ccc4c(c3)OCCO4)c3ccccc3n2)c1 672161 HILNKXYPPWNWGH-UHFFFAOYSA-N 426.472 5.324 0 50 IKAA CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12 728336 AEYAHIBCLIJOGR-YCIYHOANSA-N 444.328 5.020 0 50 IKAA biogenic COc1ccc(NC(=O)c2c(NC(=O)c3cccs3)sc3c2CCCCC3)cc1 970533 IXJFIKONECJPHF-UHFFFAOYSA-N 426.563 5.592 0 50 IKAA CSc1nnc2c(n1)O[C@H](c1cccc(Cl)c1Cl)N(C(C)=O)c1ccccc1-2 1169066 AEVNCRSCIDBEBK-GOSISDBHSA-N 433.320 5.011 0 50 IKAA Cc1ccc(C(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1C 2079094 KKPAKICXTJXUEQ-UHFFFAOYSA-N 431.488 5.241 0 50 IKAA Cc1c(-c2ccc(Cl)cc2)nc2ccccc2c1C(=O)N1CCN(c2ccccc2)CC1 2095998 OSFMFXCFKGHJBP-UHFFFAOYSA-N 441.962 5.826 0 50 IKAA O=C(Nc1cnccn1)c1cc(-c2cccc(Br)c2)nc2c(Cl)cccc12 2867478 ITFQLPVDLDUTGG-UHFFFAOYSA-N 439.700 5.360 0 50 IKAA COc1ccc(-c2nc(CN3CCC[C@@H](OCc4cccnc4)C3)c(C)o2)c2ccccc12 11667783 KFVFMMBKSCDKAB-OAQYLSRUSA-N 443.547 5.388 0 50 IKAA Fc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@H]3c2ccc(F)cc2)cc1 25782590 BTQABEHTWQHGQV-UNMCSNQZSA-N 431.269 6.514 0 50 IKAA C[C@@H]1CCO[P@](=O)([C@H](Nc2cc(Cl)cc(Cl)c2)c2ccc([N+](=O)[O-])cc2)O1 39834320 IFJQYVPQVLORQY-SXKYVSKISA-N 431.212 6.031 0 50 IKAA Clc1ccc(C2=NN3[C@H](c4cccs4)Oc4ccc(Br)cc4[C@H]3C2)cc1 253387449 TXTDZCLGSCYGQU-XLIONFOSSA-N 445.769 6.406 0 50 IKAA CC[C@@H]1CCCCN1C[C@@H](C(C)=O)[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O 254224105 NMNHSZRPCOBOLX-SFLYRZDNSA-N 433.548 5.100 0 50 IKAA COc1cccc(COc2cccc(NC(=O)[C@H](C)c3cccc4ccccc34)c2C)c1 1875360024 WRNHRSISDQJEPL-LJQANCHMSA-N 425.528 6.478 0 50 IKAA CCC[C@@H]1CCc2c(sc(NC(=O)c3sc4cc(C)ccc4c3Cl)c2C(N)=O)C1 1200775 DAKACOSHNIEOAY-GFCCVEGCSA-N 447.025 6.181 0 50 IKAA O=C(Nc1cccc(O)c1)c1cc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1 1212428 LHHXXSPRXGCGRR-UHFFFAOYSA-N 432.789 5.026 0 50 IKAA CC(C)(C)c1cc(C(=O)OCC(=O)c2ccc(Br)cc2)cc(C(C)(C)C)c1 1839103 TWVCQHYLUXCURX-UHFFFAOYSA-N 431.370 6.084 0 50 IKAA Cc1oc2cc(OCc3ccc(Cl)cc3Cl)ccc2c(=O)c1-c1ccc(F)cc1 1902670 VWFIPZLRLPYVBC-UHFFFAOYSA-N 429.274 6.793 0 50 IKAA O=C(COC(=O)c1c(-c2ccccc2)c(-c2ccccc2)nc2ccccc12)c1ccccc1 2078942 JSABGAYWILPIJN-UHFFFAOYSA-N 443.502 6.609 0 50 IKAA O=C1c2oc3ccc(F)cc3c(=O)c2[C@@H](c2cccc(O)c2)N1Cc1ccccc1Cl 2704517 DKNDSXIPPGLYFM-OAQYLSRUSA-N 435.838 5.037 0 50 IKAA COc1ccc(-c2csc(NC(=O)[C@@]3(C)CC3(Cl)Cl)c2C(=O)OC(C)C)cc1 2767798 VKRLJHBWOYYDCK-LJQANCHMSA-N 442.364 5.511 0 50 IKAA Cn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCc1ccccc1Cl 2859564 RJLQDAOHZRTEII-UHFFFAOYSA-N 442.799 6.079 0 50 IKAA CCCC[C@@H]1CCCC[C@@H]1C(=O)Nc1c(C)ccc(S(=O)(=O)N2CCCCC2)c1C 4807999 JOJQEUXIVOQZQP-RTWAWAEBSA-N 434.646 5.413 0 50 IKAA COc1ccc(/C=C/C(=O)N2c3ccccc3[C@@H](N(C(C)=O)c3ccccc3)C[C@H]2C)cc1 8767432 RMUWWAKUMGWGLL-JPPXSRKMSA-N 440.543 5.628 0 50 IKAA COc1ccc(-c2ccc(C(=O)N3CCC[C@H](c4[nH]ncc4-c4cccc(F)c4)C3)o2)cc1 11785226 FLORYUMCQCLLEK-IBGZPJMESA-N 445.494 5.504 0 50 IKAA CC[C@@H](NC(=O)CC[C@@]1(Cc2ccc(-c3ccccc3)cc2)CCC(=O)N1)c1cccs1 12455074 CKKNHAVOCSPQIU-KCWPFWIISA-N 446.616 5.654 0 50 IKAA COc1ccc(C(=O)N2CCCC2)c(OC2CCN(Cc3ccc4ccccc4c3)CC2)c1 12707243 JAHBEMKZSOANEC-UHFFFAOYSA-N 444.575 5.128 0 50 IKAA Cc1ccccc1CN1CC[C@@H](N(C)Cc2csc(-c3cccs3)n2)CCC1=O 14977759 AOUKYHNZVXFZKW-FQEVSTJZSA-N 425.623 5.193 0 50 IKAA Cc1ccc(-c2csc(N3N=C(c4ccsc4)C[C@H]3c3ccc(F)cc3)n2)cc1C 16675823 NCHBIBIZJHSPKR-QHCPKHFHSA-N 433.577 6.983 0 50 IKAA Cc1ccccc1Cn1c(=N)n(C[C@@H](O)c2ccc(Cl)c(Cl)c2)c2ccccc21 19707802 BEKCHDAUQRKKOP-JOCHJYFZSA-N 426.347 5.319 0 50 IKAA in-vitro COc1ccccc1[C@@H]1CCCN1C(=O)CN1Cc2ccccc2O[C@@H](c2ccsc2)C1 104473071 UGQNOPFCFCISRJ-WIOPSUGQSA-N 448.588 5.056 0 50 IKAA Cc1ccccc1[C@H]1CC(c2cccc(N(C)C)c2)=NN1C(=S)NCc1ccccc1 241707063 QMIALGYQZVIOMQ-RUZDIDTESA-N 428.605 5.287 0 50 IKAA Cc1cc(S(=O)(=O)NC(C)(C)CC(C)(C)C)c(Br)cc1Br 1875322895 MMKZBLGORDZIBP-UHFFFAOYSA-N 441.229 5.013 0 50 IKAA CCOc1ccc2nc(SCC(=O)Nc3ccc(Br)cc3C)sc2c1 1085573 RUQOPMXQROEXES-UHFFFAOYSA-N 437.384 5.497 0 50 IKAA CC1CCN(S(=O)(=O)c2ccc(-c3csc(-c4ccc(Cl)cc4)n3)cc2)CC1 1117483 AOKGZSULCIGZEE-UHFFFAOYSA-N 432.998 5.551 0 50 IKAA CCc1cccc(CC)c1NC(=O)CSc1nnc(Cc2cccc3ccccc23)n1C 1143209 LOAUSBBOKKUUKC-UHFFFAOYSA-N 444.604 5.415 0 50 IKAA Cc1cc(NC(=O)c2ccn(COc3ccc(C(C)(C)C)cc3)n2)nn1Cc1ccccc1 2729449 LRCSWIRTPAUBGZ-UHFFFAOYSA-N 443.551 5.023 0 50 IKAA CCCCOc1cccc(OCCCC)c1C(=O)NCCc1ccc(OC)c(OC)c1 5013803 FJYJGQSAVYZPLT-UHFFFAOYSA-N 429.557 5.034 0 50 IKAA O=c1c(Cc2cccc(Br)c2)c(O)nc(Nc2ccccc2)n1-c1ccccc1 8855102 KFJVHRVFRFAJTK-UHFFFAOYSA-N 448.320 5.035 0 50 IKAA CCOc1ccccc1-c1nc(CN(C)Cc2cccc(-n3nc(C)cc3C)c2)c(C)o1 11934302 DDMLYFWHRLHZMO-UHFFFAOYSA-N 430.552 5.483 0 50 IKAA COc1ccc2[nH]c3c(c2c1)CCN(C(=O)Nc1cc(C)ccc1OC)[C@@H]3c1ccccc1 13961581 LPVUUIGFGYKBCW-AREMUKBSSA-N 441.531 5.673 0 50 IKAA COc1ccc([C@@H]2N=C(c3ccc(Cl)cc3Cl)N[C@@H]2c2ccc(OC)cc2)cc1 22034439 SJEPXUKOEVKPNH-SZPZYZBQSA-N 427.331 5.843 0 50 IKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C(C)C)[C@H](c3ccc(F)cc3Cl)C2=C1O 409414202 RMXJBIZFPBKCRI-NRFANRHFSA-N 437.902 5.864 0 50 IKAA Cc1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)sc2NC(=O)c2ccccc2)cc1 1775965097 UHXIVTRRBKUBER-UHFFFAOYSA-N 438.474 7.057 0 50 IKAA COc1cccc(COc2cccc(NC(=O)[C@@H](C)c3cccc4ccccc34)c2C)c1 1875360023 WRNHRSISDQJEPL-IBGZPJMESA-N 425.528 6.478 0 50 IKAA O[C@H](CN(Cc1ccc(-c2ccccc2C(F)(F)F)o1)C1CC1)c1ccc(F)c(F)c1 2325869949 CQEBCTDVTZQGMH-OAQYLSRUSA-N 437.408 5.942 0 50 IKAA Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CCN(c2ccc(F)cc2)CC1 663228 NUZHFCHDSLXWMB-UHFFFAOYSA-N 434.298 5.058 0 50 IKAA COc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=O)c1ccc(Br)o1 1065219 OHFVLUBHWQGIAF-UHFFFAOYSA-N 440.249 5.076 0 50 IKAA O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Cl)cc21)c1ccc(F)cc1 1070954 JZRBPSHCDRZONZ-QHCPKHFHSA-N 444.289 5.140 0 50 IKAA CC1=C(C(=O)Nc2cccc(Cl)c2)[C@@H](c2c(Cl)cccc2Cl)NC(=S)N1 1156672 XATGBDVELLIEAR-INIZCTEOSA-N 426.756 5.078 0 50 IKAA CCOC(=O)c1c(CN(CC)CC)n(-c2ccccc2)c2cc(Br)c(O)cc12 1170699 BNKABIAJYGQYIL-UHFFFAOYSA-N 445.357 5.117 0 50 IKAA CC(C)c1nc2ccccc2n1C[C@@H](O)COc1ccc2ccccc2c1Br 1215988 CFUVKXMWZFVSBB-QGZVFWFLSA-N 439.353 5.515 0 50 IKAA CCCCCC[C@H](C)OC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)c(Cl)c1)C2=O 2062832 MMHTUHHECOBIBM-AWEZNQCLSA-N 448.346 6.310 0 50 IKAA Cc1ccc(-c2cc(C(=O)Nc3sc(C(C)C)cc3C(N)=O)c3ccccc3n2)cc1C 2789163 DYBUKPRZFPYXOT-UHFFFAOYSA-N 443.572 6.055 0 50 IKAA Cc1c(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2)cccc1-c1nc2ccccc2o1 2844037 UOLXOKKYETZGIA-SDNWHVSQSA-N 447.947 5.983 0 50 IKAA O=C(COc1ccc(Cl)cc1)N[C@@H](c1ccccc1)c1ccccc1Br 2855574 HZLAHSXJNOCGMR-NRFANRHFSA-N 430.729 5.387 0 50 IKAA CCOC(=O)c1c(NC(=S)N2CCCc3ccccc32)sc2c1CCCCCC2 5948016 VCFSRPTUVYFUGB-UHFFFAOYSA-N 428.623 5.733 0 50 IKAA COc1ccc(C(C)(C)C)cc1NC(=O)c1cc(-c2ccncc2)nc2ccc(Cl)cc12 6212379 VRTRBUQLAGJUKN-UHFFFAOYSA-N 445.950 6.509 0 50 IKAA Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CN1CCCN(C(=O)c2ccco2)CC1 11843884 VNHJCMYQQBFGLG-UHFFFAOYSA-N 441.531 5.258 0 50 IKAA Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CN1CCC([C@@H](C)N2CCOCC2)CC1 12478985 CXMSCLBRCASJEM-OAQYLSRUSA-N 445.607 5.250 0 50 IKAA O=C(c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1)N1CCC[C@H]1c1cccs1 15670986 BRBUXMUVYTVPDR-AWEZNQCLSA-N 448.495 5.515 0 50 IKAA COc1ccc(-n2nc(C3CC3)c3c(C(F)(F)F)cc(-c4cnn(C)c4C)nc32)cc1 20604364 FPNVIFHPWSKCJO-UHFFFAOYSA-N 427.430 5.034 0 50 IKAA O=C([C@@H]1C[C@@H]1c1ccc(F)c(F)c1)N1CCCC[C@H]1c1ncc(-c2cccc(F)c2)[nH]1 261435490 VJIAXMZNSRIFLT-HMFYCAOWSA-N 425.454 5.351 0 50 IKAA CCC(CC)n1nc(-c2ccnc(Oc3ccccc3OC)c2)nc1[C@H]1CCCN(CC)C1 1875348505 TVJSXRPHZXRMTO-FQEVSTJZSA-N 449.599 5.701 0 50 IKAA Cc1cc(NC(=O)[C@@H](C)Oc2ccc3c(c2)CCC3)n(-c2ccc(Cl)c(Cl)c2)n1 2325842904 MQZSPEYULVWCMC-CQSZACIVSA-N 430.335 5.382 0 50 IKAA O=C(CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)Nc1cccc(Cl)c1 884911 RWLJBSOGZVAYGZ-UHFFFAOYSA-N 449.885 5.645 0 50 IKAA COc1ccc(-c2cc(=O)c3cc(OCC(=O)Nc4ccc(Cl)cc4)ccc3o2)cc1 955679 JUGLFITYXVUQFP-UHFFFAOYSA-N 435.863 5.140 0 50 IKAA biogenic Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cccc(Oc4ccccc4)c3)C2=O)cc1 1008177 LKOXXXNPZCEGCB-JCMHNJIXSA-N 444.512 5.462 0 50 IKAA Cc1cccc(CSc2nnc(NC(=O)c3oc4cc(C)c(Cl)cc4c3C)s2)c1 1049499 LQLWVRDCJDTNJX-UHFFFAOYSA-N 443.981 6.408 0 50 IKAA COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1ccc(Br)o1 1070208 UCOGZCDFVOMRIX-UHFFFAOYSA-N 429.295 5.580 0 50 IKAA Cc1cc(CSc2ccccc2)ccc1NC(=O)CN1C(=O)c2cccc3cccc1c23 1131166 INMLMUGHRVMRKZ-UHFFFAOYSA-N 438.552 6.039 0 50 IKAA COc1cc(C(=O)Nc2ccc3oc(-c4cccc(Cl)c4)nc3c2)cc(OC)c1OC 1208341 IYJDVXHRKDWDCA-UHFFFAOYSA-N 438.867 5.426 0 50 IKAA Cc1ccccc1CSc1nc2ccccc2c(=O)n1-c1ccc(Br)cc1 2194558 OLRRUNXTNYVQHS-UHFFFAOYSA-N 437.362 5.749 0 50 IKAA Cc1ccc(C(=O)CSc2nc3c4c(sc3c(=O)n2-c2ccccc2)CCCC4)cc1 2385233 WXKPFBHVGABMKG-UHFFFAOYSA-N 446.597 5.609 0 50 IKAA O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)c1ccc(-c2ccccc2)cc1 2617389 MAAWAFXJMHWHTD-UHFFFAOYSA-N 448.551 5.971 0 50 IKAA CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)Nc1sc2c(c1C(N)=O)CC[C@H](C(C)(C)C)C2 2777214 FKSVSRIJDMOTSA-QFBILLFUSA-N 442.625 5.411 0 50 IKAA Cc1cc(C)cc(C(=O)Nc2ccccc2N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c1 2858522 YYFXRDNJBAADJC-UHFFFAOYSA-N 447.966 5.172 0 50 IKAA COc1ccc(-c2nc3cc(F)ccc3n2C2CCN([C@H]3CCSC3)CC2)cc1OC 11784550 SQYLGXBTAVLAAU-IBGZPJMESA-N 441.572 5.002 0 50 IKAA O=C(c1c(Cl)nc(Cl)c(Cl)c1Cl)N(Cc1ccccc1)c1ccccc1 12376379 LBUFBYPPGOHUMB-UHFFFAOYSA-N 426.130 6.542 0 50 IKAA Cc1ccccc1OC1CCN(Cc2nc(-c3cc4c(cc3Cl)OCO4)oc2C)CC1 12703403 LQXUMQZMWRYEQR-UHFFFAOYSA-N 440.927 5.384 0 50 IKAA O=c1oc2ccccc2c(O)c1[C@H]1C[C@@H](c2ccc(-c3ccccc3)cc2)Cc2ccccc21 14951509 FVQITOLOYMWVFU-IGKIAQTJSA-N 444.530 7.028 0 50 IKAA biogenic,in-vitro CCC(=O)N(c1nc(-c2ccc(Cl)cc2)c(CC)s1)c1ccccc1Br 16286050 ZSGZNZFHMYOEQZ-UHFFFAOYSA-N 449.801 6.863 0 50 IKAA Cc1cc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)ccc1Br 19596560 LKYRNLLPXOAWGJ-UHFFFAOYSA-N 435.365 5.568 0 50 IKAA Cc1ccc(C(=O)[C@@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccccc4)=NN23)cc1 19893295 GZYJBBTUDLJBBG-QPPBQGQZSA-N 437.326 6.054 0 50 IKAA COc1ccc(-c2cc(C(F)F)c3c(=O)[nH]c(=S)n(-c4ccccc4OC)c3n2)cc1 20615625 LVJQKMJMRDTXBP-UHFFFAOYSA-N 441.459 5.065 0 50 IKAA Clc1ccc2c(c1)[C@@H]1CC(c3ccc(Br)cc3)=NN1[C@H](c1ccccc1)O2 36372521 IMALJVZAXDXOPP-UNMCSNQZSA-N 439.740 6.345 0 50 IKAA CSc1ccc2cc(CNC[C@@H]3COc4ccccc4O3)c(-c3cccs3)nc2c1 64066703 CYBRUZNVVDNVPV-GOSISDBHSA-N 434.586 5.615 0 50 IKAA COc1ccc([C@H]2C=C(c3ccc(Cl)cc3)Nc3nc(-c4ccc(Cl)cc4)nn32)cc1 100817213 AQFAZOZBWBGLSX-JOCHJYFZSA-N 449.341 6.317 0 50 IKAA C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C/C(=C\c1ccc(C(F)(F)F)cc1)[C@@H]2O 118913478 IVXHYDUXTYURSY-VFAPJLIGSA-N 446.553 6.383 0 50 IKAA CCOC(=O)c1csc([C@@H]2CCCN2c2nc3cc(C(F)(F)F)ccc3s2)n1 170611271 QAOVAUNYWOJOMI-ZDUSSCGKSA-N 427.473 5.290 0 50 IKAA C[C@@H]1CC[C@@H](C)N1[C@H]1CCCN(c2nc(-c3cccnc3)nc3sc4c(c23)CCC4)C1 248063131 DIMMTJPZPIAQTM-LMMKCTJWSA-N 433.625 5.084 0 50 IKAA COC(=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 257355284 AAYJGOKQTHXQBJ-FZGNUZCKSA-N 428.701 7.817 0 50 IKAA CN(C(=O)c1ccccc1Cl)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 263639781 INDXTAHCBQTNMQ-UHFFFAOYSA-N 432.273 5.148 0 50 IKAA COc1cccc(-c2nc3cc(SC)ccc3cc2CN(Cc2ccco2)C(C)=O)c1 299758329 OGTWVMGADVSVAH-UHFFFAOYSA-N 432.545 5.774 0 50 IKAA O=C(NCc1ccc(COC2CCOCC2)cc1)c1cc(-c2ccco2)nc2ccccc12 752204014 BUXQZIMSONBCHI-UHFFFAOYSA-N 442.515 5.120 0 50 IKAA CCOc1ccc([C@@H]2C[C@@H]2C(=O)Nc2ccccc2-c2nc(-c3ccc(C)s3)no2)cc1 1775964763 BQVPKGUIOQLAAJ-PMACEKPBSA-N 445.544 5.914 0 50 IKAA Cc1ccc(F)cc1C(=O)Nc1nc(-c2cc(Cl)cc(Cl)c2OC(F)F)cs1 1875341019 CLFCREOARDEGSC-UHFFFAOYSA-N 447.265 6.418 0 50 IKAA COC(=O)c1ccc2c(c1)nc(CN1CCC[C@]1(C)Cc1ccc(C(C)(C)C)cc1)n2C 1875357530 KRMAJPYIUFKQOP-HHHXNRCGSA-N 433.596 5.255 0 50 IKAA Cc1nn(-c2ccc(Cl)c(Cl)c2)c(C)c1CC(=O)N1c2ccccc2[C@@H](N)C1(C)C 2325776500 SEPXQZRIEWJZBV-JOCHJYFZSA-N 443.378 5.164 0 50 IKAA CCCCn1ccnc1-c1cccc(NCc2ccc(-c3cc(Cl)ccc3Cl)o2)c1 2325878485 RCUZFSNSKJGKHP-UHFFFAOYSA-N 440.374 7.529 0 50 IKAA O=C1CS[C@@H](c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)N1Cc1ccco1 634774 XMTNESBWGAQFGD-QHCPKHFHSA-N 435.936 5.560 0 50 IKAA CCOc1ccc(CCNS(=O)(=O)c2ccc(C3CCCCC3)cc2)cc1OCC 1089958 UETKGENJOWWDBY-UHFFFAOYSA-N 431.598 5.053 0 50 IKAA O=C1C[C@@H](c2nc3ccccc3n2Cc2ccccc2)CN1c1cccc(C(F)(F)F)c1 1123007 JPAKURWNKZEHAT-GOSISDBHSA-N 435.449 5.624 0 50 IKAA Cc1ccc2c(c1)N(C(=O)c1ccc3ccccc3c1)C(C)(C)c1ssc(=S)c1-2 2080845 BBRFLQHZQGAYLU-UHFFFAOYSA-N 433.623 7.563 0 50 IKAA Cc1cc(C)c2oc(-c3cccc(NC(=S)NC(=O)c4ccc(C)c(C)c4)c3)nc2c1 2978611 PJJHDRPERMXDED-UHFFFAOYSA-N 429.545 5.855 0 50 IKAA CCCCOC(=O)Oc1ccc2c(=O)c(Oc3ccc(-c4ccccc4)cc3)coc2c1 4290103 GXIKVWZIWORMAX-UHFFFAOYSA-N 430.456 6.568 0 50 IKAA COc1ccc(CCNC(=O)CCc2ccc(-c3ccc(Br)cc3)o2)cc1 4542723 GTULABAMSOCZSS-UHFFFAOYSA-N 428.326 5.009 0 50 IKAA O=C(CCCOc1ccc(Cl)cc1Cl)Nc1ccc(OCc2ccccc2)cc1 9434437 CVDCSMCDHJRPSY-UHFFFAOYSA-N 430.331 6.370 0 50 IKAA COc1ccc(/C=C/CN2CCOc3c(O)cc(-c4nc5ccccc5s4)cc3C2)cc1 12332796 WCOBXRSAXUCGJF-SNAWJCMRSA-N 444.556 5.585 0 50 IKAA COc1ccc(NC(=O)CC[C@H]2CCCN(C(=O)CSc3ccccc3)C2)cc1Cl 12835151 JOQYVXFXPTYVLQ-QGZVFWFLSA-N 447.000 5.098 0 50 IKAA Clc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2cccs2)cc1 33926515 TXTDZCLGSCYGQU-PXNSSMCTSA-N 445.769 6.406 0 50 IKAA C[C@@H](Cc1ccccc1F)N[C@@H](C)C12C[C@H]3C[C@@H](CC(c4ccc(Cl)cc4)(C3)C1)C2 239338880 LJKDSICXYWWLOQ-AXZMWZAISA-N 426.019 6.926 0 50 IKAA Cc1cc(C)cc([C@@H]2C[C@@H]2C(=O)Nc2nnc(-c3sc(Br)cc3C)s2)c1 1857800683 JNKOUQDSOUXIQM-KBPBESRZSA-N 448.411 5.697 0 50 IKAA COc1ccc(-n2nc(-c3nc(CCC(C)(C)C)nn3[C@@H]3CCSC3)cc2C)cc1 1875347994 DZVZESKRUFUEJY-GOSISDBHSA-N 425.602 5.105 0 50 IKAA O=C(Cn1c(=O)sc2cccc(Cl)c21)OCc1cccc(Oc2ccccc2)c1 625621 IYQNBXHTKPTLGX-UHFFFAOYSA-N 425.893 5.252 0 50 IKAA COc1ccc2[nH]c(C)c(CCNS(=O)(=O)c3ccc(C4CCCCC4)cc3)c2c1 1072234 MLBZFWMYSVVWMA-UHFFFAOYSA-N 426.582 5.054 0 50 IKAA c1ccc2c(CSc3nnc(SCc4cccc5ccccc45)s3)cccc2c1 1774712 RBYDRAPHDDZYNY-UHFFFAOYSA-N 430.623 7.429 0 50 IKAA O=C(N[C@@H](CC(=O)c1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl)c1ccccc1 3114381 SQMLLHLVSIQKSJ-HNNXBMFYSA-N 439.553 5.735 0 50 IKAA COc1ccc(CC(=O)Nc2ccc(-c3nc4ccccc4s3)cc2Cl)cc1OC 8607274 DNTZOWPFAIEOAZ-UHFFFAOYSA-N 438.936 5.815 0 50 IKAA Clc1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4cccs4)=NN32)c(Cl)c1 8836544 KXQDIKVUBAADQW-FXAWDEMLSA-N 435.763 6.951 0 50 IKAA O=C(c1n[nH]c2c1CCC2)N(Cc1cccc(OC2Cc3ccccc3C2)c1)C1CCCC1 11784544 YXNHWAQTTNBRLY-UHFFFAOYSA-N 441.575 5.030 0 50 IKAA CC(=O)c1ccc(C(=O)N(CC2CCN(CCc3ccccc3C)CC2)C2CCCC2)cc1 12429764 QNZRGYVNTUPOEK-UHFFFAOYSA-N 446.635 5.537 0 50 IKAA O=C(c1cc(COc2c(F)cccc2F)on1)N1CCCC[C@H]1CCc1ccccc1 12587852 JAFNBQKVJCNXFY-SFHVURJKSA-N 426.463 5.159 0 50 IKAA Cc1oc(-c2cccs2)nc1CN(C)CC1CCN(CCc2ccc(F)cc2)CC1 12761112 PNBNTJMDBMYYMD-UHFFFAOYSA-N 427.589 5.237 0 50 IKAA COC(=O)c1c(NC(=O)Cc2ccccc2)c2cc(NC3CCCC3)cnc2n1CC(C)C 14540965 VYXUMZWZNQTGPS-UHFFFAOYSA-N 448.567 5.015 0 50 IKAA CN(Cc1ccc(OCC[C@@H]2CCCCN2C(=O)c2ccccn2)cc1)Cc1cccs1 14998191 BJIFLUZFMYLTAE-QFIPXVFZSA-N 449.620 5.239 0 50 IKAA Clc1cc(Cl)c2c(c1)[C@H]1CC(c3ccccc3)=NN1[C@H](c1ccccc1Cl)O2 19799409 MBMDJBFJGOBUQY-IRLDBZIGSA-N 429.734 6.889 0 50 IKAA COc1cc(OC)c([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(F)cc4)=NN32)cc1OC 25583155 HJWQVJMHMFWSQI-CPJSRVTESA-N 434.467 5.094 0 50 IKAA Cc1nn(-c2ccc(Nc3ccc(NC(=O)Nc4ccccc4Cl)cc3)nn2)c(C)c1C 72117767 HCOCJRJAYQHSHU-UHFFFAOYSA-N 447.930 5.629 0 50 IKAA C[C@@H](NC(=O)c1ccc(-c2cc(F)c(F)c(F)c2)cc1)c1cccc(N2CCOC2=O)c1 170640205 VPUXIQFXQUUJRI-CQSZACIVSA-N 440.421 5.219 0 50 IKAA Cc1cccc(C(C)C)c1NC(=O)NCc1noc(-c2cccc(Br)c2)n1 225522982 ZEPIMFNGCHTTFI-UHFFFAOYSA-N 429.318 5.253 0 50 IKAA CCOc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccccc2Cl)cc1 248376925 FBNCKCALIKJOOQ-UPVQGACJSA-N 439.342 6.634 0 50 IKAA CSc1ccc([C@@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4c3c2cn4C(C)C)cc1 253396225 AXJCKGKHGXKXGE-QFIPXVFZSA-N 431.561 5.144 0 50 IKAA biogenic CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CCC3=C4CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]4(C)CC[C@H]32)C1 257348692 HZVPNPSHLHXAAJ-OYSOXTIDSA-N 440.712 8.126 0 50 IKAA Cc1ccc([C@H]2N(C)c3ccccc3C(=O)N2c2ccccc2Cl)c(-c2ccnn2C)c1 1875269944 YXXSFQZDCPSLCF-VWLOTQADSA-N 442.950 5.844 0 50 IKAA Cc1ccc(-n2nc(C(=O)OCc3cccc(Cl)c3)c3ccccc3c2=O)cc1Cl 2325849069 CFJYQQGQKNSMKY-UHFFFAOYSA-N 439.298 5.358 0 50 IKAA Cc1ccc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)cc1Cl 1174190 NIRQMHQHXAGHTI-UHFFFAOYSA-N 449.359 5.136 0 50 IKAA Cc1ccc(C)c(NC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)c1 1206561 IDRSDQHZUPNBHS-UHFFFAOYSA-N 442.968 5.175 0 50 IKAA COc1ccc(-n2c(SCC(=O)C(C)(C)C)nnc2-c2ccc(C(C)(C)C)cc2)cc1 2363110 ZRDZBAQJHZCETH-UHFFFAOYSA-N 437.609 5.948 0 50 IKAA CCOC(=O)c1cc(C(=O)c2cccc3ccccc23)n2ccc(C(=O)c3ccccc3)cc12 2529486 PCEPBVJGUVVUIK-UHFFFAOYSA-N 447.490 5.731 0 50 IKAA CCn1cc([C@H](C)NC(=O)c2ccc(COc3ccc(Br)cc3)cc2)c(C)n1 2786346 QHQOFBVKFIPNPU-HNNXBMFYSA-N 442.357 5.044 0 50 IKAA COc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)n2-c2ccc(C)cc2)c(OC)c1 4541713 GRKJVMCCGGDXGC-UHFFFAOYSA-N 446.550 7.199 0 50 IKAA Fc1ccc([C@H]2CC(c3cccs3)=NN2c2nc(-c3ccc(Cl)cc3)cs2)cc1 8407165 IKQKQVBVJPUXQY-HXUWFJFHSA-N 439.968 7.020 0 50 IKAA O=C(O)c1ccc(NC(=O)c2ccccc2Cl)c(NC(=O)c2ccccc2Cl)c1 9287777 LLFMDQAVQYPHFB-UHFFFAOYSA-N 429.259 5.196 0 50 IKAA COc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)c3ccc(Cl)s3)C2)cc1Cl 12372920 IVLHTMVMORYYFN-ZDUSSCGKSA-N 441.380 5.335 0 50 IKAA Cc1ncc(CN2CCC[C@@H](C(=O)Nc3cccc(-c4cc5ccccc5[nH]4)c3)C2)s1 12430668 NPGLHCSJACYFTB-HXUWFJFHSA-N 430.577 5.451 0 50 IKAA Cc1ccccc1CSc1nnc(CN(C)Cc2ccoc2)n1-c1cccc(Cl)c1 12452737 HUVQIHVUCNTRDE-UHFFFAOYSA-N 438.984 5.746 0 50 IKAA COc1ccc(NC(=O)CC[C@H]2CCCN(C(=O)CCCc3ccc(F)cc3)C2)c(C)c1 12755781 QSCIQAVWDMYIRY-OAQYLSRUSA-N 440.559 5.123 0 50 IKAA C[C@@H](CNC(=O)/C=C/c1cccc(F)c1)Oc1cccc(CN(C)Cc2ccsc2)c1 14882068 RNXSNZJJWZOFJH-YXBWYFRISA-N 438.568 5.116 0 50 IKAA Cc1nc2n(n1)[C@@H](c1ccccc1OC(F)F)C=C(c1ccc(-c3ccccc3)cc1)N2 100716810 HXVOIKBDVZHIRQ-JOCHJYFZSA-N 430.458 5.911 0 50 IKAA Cc1nn2c(=O)cc(CN(Cc3c(F)cccc3Cl)[C@@H]3CCC[C@H](C)[C@H]3C)nc2s1 230094567 NBVDQWMITURYPV-LRDNONRASA-N 448.995 5.079 0 50 IKAA CC1(C)[C@@H](O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@H]3[C@H]4OC[C@]3(CCC4(C)C)CC[C@]21C 252693314 BZNIIOGSANMIET-LUNZDCPASA-N 442.728 7.238 0 50 IKAA biogenic C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H](O)/C(=C\c3cccc(Cl)c3Cl)C[C@H]12 253508577 WHQRSVDLJNJCEK-JLJIAMMASA-N 449.462 6.751 0 50 IKAA COC1(OC)CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@@]2(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@H]32)C1 254743728 GAQBBTSXSYYOIK-PJQRNUFOSA-N 432.733 8.097 0 50 IKAA CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]12 257350086 UQUASIHTKWBCJH-SVNLZMMQSA-N 444.744 7.076 0 50 IKAA CC1(C)[C@@H]2C[C@@H]1CC1=C2[C@]2(C)[C@@H]([Si](C)(C)C)[C@]1(C)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12 257355678 BYKMOYRAJUZBKE-XOGVZNKBSA-N 433.668 5.903 0 50 IKAA Clc1ccc(Cn2nc(Cc3cccs3)nc2-c2coc(C3CC3)n2)c(Cl)c1 1875348572 VUQXKFWEQSVYCJ-UHFFFAOYSA-N 431.348 5.818 0 50 IKAA O=C(Nc1ccn(Cc2ccccc2F)n1)c1cccc(COc2ccc(Cl)cc2)c1 651014 LVPUFSNKGVDWAQ-UHFFFAOYSA-N 435.886 5.555 0 50 IKAA CSc1nnc2c(n1)O[C@@H](c1cc(C)ccc1C)Nc1ccc(Br)cc1-2 1171598 OMOADTDCGCHWON-KRWDZBQOSA-N 429.343 5.143 0 50 IKAA O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)Nc1ccc(F)c(F)c1 1297836 PUTKVMGCXCSBOE-UHFFFAOYSA-N 443.953 5.493 0 50 IKAA COC(=O)[C@@H](C)Oc1ccc2c(=O)c(-c3cccc4ccccc34)c(C(F)(F)F)oc2c1 1770076 NYXNIDHQYRGVBN-CYBMUJFWSA-N 442.389 5.572 0 50 IKAA CCc1cc(C(=O)Nc2sc3c(c2C(=O)OC)CC[C@@H](c2ccccc2)C3)cs1 2105096 NZEICZBRXVEPDO-OAHLLOKOSA-N 425.575 5.683 0 50 IKAA Fc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccs2)N2NC=NC2=N3)cc1 2409537 XKPWTXRMDNWYDW-LEWJYISDSA-N 436.899 5.345 0 50 IKAA CC[C@@H](C)c1ccc([C@@H](C)NC(=O)c2cc(Br)ccc2OC(F)F)cc1 2792701 UCXWNIQRFDBPPI-CHWSQXEVSA-N 426.301 6.055 0 50 IKAA O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21)c1ccc(Cl)s1 2840699 SFLNXGMTTWLEJF-NRFANRHFSA-N 432.328 5.062 0 50 IKAA CCc1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccc(OC)cc2)cc1 2862041 BACBVVGHMPNBKM-XMMPIXPASA-N 443.474 5.249 0 50 IKAA O=C(O)c1cc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)ccc1Cl 2907311 AKDVVYCEZCJCKO-UHFFFAOYSA-N 439.465 5.452 0 50 IKAA CCCCSc1nnc2c(n1)O[C@H](c1c(Cl)cccc1Cl)Nc1ccccc1-2 2916217 MUHVGKOKVRDPQX-GOSISDBHSA-N 433.364 6.241 0 50 IKAA Cc1cc(C)c2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccccc4C)c3)nc2c1 2978449 YMIYZWASRFNAPX-UHFFFAOYSA-N 429.545 5.855 0 50 IKAA CC[C@H]1CCc2c(sc(NC(=O)c3cc(C)oc3C)c2C(=O)NC2CCCCC2)C1 6489710 IKQVGOMEZVXHBD-INIZCTEOSA-N 428.598 5.788 0 50 IKAA COc1cccc(C(=O)Nc2ccc(-c3nc4ccc(C(=O)c5ccccc5)cc4[nH]3)cc2)c1 8814201 RMZUFEDMQNWXOY-UHFFFAOYSA-N 447.494 5.722 0 50 IKAA S=C(NCc1ccccc1)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccco1 9076057 XBYNTHBVWIVYDR-LJQANCHMSA-N 440.366 5.268 0 50 IKAA COc1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2ccc(Cl)cc2)N2N=CNC2=N3)cc1 9495834 ZHUAVJIBMUZNCL-ZEQRLZLVSA-N 442.906 5.153 0 50 IKAA Cc1ccccc1-c1cc2c(c(O[C@@H]3CCOC3)c1)OCCN(Cc1cccc(F)c1)C2 12040662 AIQNNRPWAWSODQ-XMMPIXPASA-N 433.523 5.363 0 50 IKAA CC[C@H](NC(=O)CC[C@]1(Cc2ccc(-c3ccccc3)cc2)CCC(=O)N1)c1cccs1 12455082 CKKNHAVOCSPQIU-WNCULLNHSA-N 446.616 5.654 0 50 IKAA COC(=O)c1c(NC(C)=O)c2cc(N[C@@H](C)CCC=C(C)C)cnc2n1CCC(C)C 14533604 YTNBBLVFOYINTJ-KRWDZBQOSA-N 428.577 5.374 0 50 IKAA CN(C(=O)c1ccsc1)[C@H](Cc1ccccc1)C1CCN(C2Cc3ccccc3C2)CC1 15070629 ISBFEUWELYUZTL-HHHXNRCGSA-N 444.644 5.311 0 50 IKAA COc1ccc(C2=NN3[C@H](c4ccc(C(C)C)cc4)Oc4ccc(Cl)cc4[C@H]3C2)cc1 245328575 VIPGAIURSIAFSV-RSXGOPAZSA-N 432.951 6.714 0 50 IKAA C[C@H]1CC[C@@H]2[C@@H](C)[C@@H]3[C@@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C)OCN2C1 1857624566 GRMUAQMHJKQVFL-LFUBSELNSA-N 427.673 5.629 0 50 IKAA NC[C@@H](CC(=O)Nc1ccc2oc3ccccc3c2c1)c1ccc(Br)s1 2325861167 HQHWLLZNPGOTBM-GFCCVEGCSA-N 429.339 5.481 0 50 IKAA CCOc1ccccc1NC(=O)c1ccc(OCC(=O)Nc2ccccc2C(C)C)cc1 958149 SKBAQECNUPQYGL-UHFFFAOYSA-N 432.520 5.479 0 50 IKAA COc1cc(OC)cc(C(=O)NC(=S)Nc2nc(-c3ccc4ccccc4c3)cs2)c1 1157979 AQBVYTGFIBDFCI-UHFFFAOYSA-N 449.557 5.107 0 50 IKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2)c2ccc(C(C)C)cc2)cc1 1174768 FZHSULLFCFIMHO-UHFFFAOYSA-N 440.540 5.092 0 50 IKAA CCCSc1nnc2c(n1)O[C@H](c1cccc(Cl)c1)N(C(C)=O)c1ccccc1-2 2087085 YGVYEXNXWAUTAY-HXUWFJFHSA-N 426.929 5.138 0 50 IKAA Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2cc(C)ccc2C)cc1 2507723 JPMRPEJPIGJDTE-UHFFFAOYSA-N 428.561 5.590 0 50 IKAA C[C@@H]1CN(C(=S)Nc2cccc(Cl)c2)CCN1C(=S)Nc1cccc(Cl)c1 2747959 NVHOPPQLVVUPIO-CYBMUJFWSA-N 439.437 5.093 0 50 IKAA O=C(Cc1ccc(Cl)cc1)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1 2968804 DBRVALMOCAGBQQ-UHFFFAOYSA-N 431.706 6.636 0 50 IKAA C[C@@H]1CN(C(=O)Nc2ccc(C(=O)NCc3ccccc3F)cc2)c2ccccc2S1 8610317 GBVUXVVPBLQVAB-MRXNPFEDSA-N 435.524 5.288 0 50 IKAA Cc1cccc(C(=O)N2CCC(Oc3ccc(C(=O)NC4CCCC4)cc3Cl)CC2)c1 11844370 RRUUEZWAZKFULF-UHFFFAOYSA-N 440.971 5.004 0 50 IKAA CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(C(=O)Nc2c(C)cccc2Cl)CC1 12072952 TWVFOBLERYQQQV-UHFFFAOYSA-N 449.378 5.722 0 50 IKAA CN(CCc1ccccc1)Cc1ccc(OC[C@H]2CCCN(C(=O)C3CCCCC3)C2)cc1 12217654 KOQRWRCUXSEODE-SANMLTNESA-N 448.651 5.559 0 50 IKAA COc1ccc(-c2nc(CN3CCC4(C=Cc5ccccc54)CC3)c(C)o2)c(OC)c1C 12315318 FDUDNLGZHODKKA-UHFFFAOYSA-N 430.548 5.536 0 50 IKAA CCn1ncc(CN2CCC(C(=O)Nc3ccc(-c4cc5ccccc5[nH]4)cc3)CC2)c1C 12443326 LHEGDJZIPNWVEZ-UHFFFAOYSA-N 441.579 5.210 0 50 IKAA COc1ccc(Cl)cc1NC(=O)CC[C@@H]1CCCN(Cc2csc(C(C)=O)c2)C1 14961678 IUPMNYKUWNJGIX-INIZCTEOSA-N 434.989 5.244 0 50 IKAA COc1cccc(CN2CCC[C@H](NCc3cnc(-c4cccc5ccccc45)nc3)C2)c1 19741117 GDPCTNIIJOCBKH-DEOSSOPVSA-N 438.575 5.060 0 50 IKAA CCOc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccccc3)nc21 20603553 DSRMHUYZLPHSFQ-UHFFFAOYSA-N 425.460 5.447 0 50 IKAA Cc1nn(Cc2ccccc2)c2nc(-c3ccc4c(c3)OCCO4)cc(C(F)(F)F)c12 20615588 JFIQSBKYHROVPU-UHFFFAOYSA-N 425.410 5.245 0 50 IKAA COc1cc(-c2cc(C(F)(F)F)c3c(C)nn(-c4ccccc4)c3n2)ccc1OC(F)F 20616127 RTTALURWEPDESH-UHFFFAOYSA-N 449.379 6.025 0 50 IKAA O=C(c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12)N1CCC[C@@H]1c1cccc(F)c1 21791362 PKNARFDHZPRCQQ-QGZVFWFLSA-N 444.388 5.125 0 50 IKAA CC(C)(C)c1cc(Br)c2[nH]c3c(Br)cc(C(C)(C)C)cc3c2c1 196120976 NTUCWBPMVKOIDS-UHFFFAOYSA-N 437.219 7.441 0 50 IKAA C1=C[C@H]2[C@@H](CCSc3ccccc3)[C@@H]3C=C[C@@H]4[C@@H](CCSc5ccccc5)[C@H]1[C@@H]2[C@H]34 248138741 AYZBXVIUEAERKV-TUWYPSAJSA-N 430.682 7.448 0 50 IKAA CCCCCNC(=O)OC[C@@]12CO[C@@H](c3ccc4c(c3)OCO4)[C@@H](C(C)=C[C@H]1C)[C@H]2C 252693197 BTQCHPRUVKAYMZ-VKPAFFLJSA-N 429.557 5.238 0 50 IKAA biogenic CC(C)CSc1ccccc1NC(=O)c1sc2nc(-c3ccncc3)ccc2c1N 661174 XXUWPVWAYWYMQT-UHFFFAOYSA-N 434.590 5.941 0 50 IKAA CSc1ccc(Cl)c(C(=O)Nc2ccc3c(c2)N(C(C)=O)c2ccccc2CC3)c1 784160 DSZOUHIRZSBDTA-UHFFFAOYSA-N 436.964 6.097 0 50 IKAA O=C1C[C@H](c2nc3ccccc3n2Cc2ccccc2)CN1c1cccc(C(F)(F)F)c1 1123006 JPAKURWNKZEHAT-SFHVURJKSA-N 435.449 5.624 0 50 IKAA Cc1cc(Cl)cc(Cl)c1OCC(=O)Nc1cccc(-c2nc3ncccc3o2)c1C 1185623 GSKQMVUGWWZRMX-UHFFFAOYSA-N 442.302 5.831 0 50 IKAA Cc1ccc(-c2nc3ccccc3o2)cc1NC(=O)COc1c(C)cc(Cl)cc1Cl 2315973 NDHUVYIIKPORQQ-UHFFFAOYSA-N 441.314 6.436 0 50 IKAA O=C(Nc1cc(Cl)ccc1Cl)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 2864597 XZWDULPMRHJMNI-UHFFFAOYSA-N 426.278 6.238 0 50 IKAA Cc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=O)c1ccccc1Br 2880275 AIPHIFJCBILOTN-UHFFFAOYSA-N 449.352 5.867 0 50 IKAA COc1c(Cl)cc(C(=O)Nc2ccc(Cl)c(-c3nc4ccccc4o3)c2)cc1Cl 2936847 TZILBSLAYICXBF-UHFFFAOYSA-N 447.705 6.716 0 50 IKAA O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)c1cccc2c(Br)cccc12 2960467 MLFBDYDSEDGQBL-UHFFFAOYSA-N 443.300 6.663 0 50 IKAA Cc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(Cl)cc4)nc3c2)cc1C 2981827 ITEIMNZGEQPMKX-UHFFFAOYSA-N 435.936 5.892 0 50 IKAA CCc1ccc(-c2nn(CC(=O)NCc3ccccc3)c3c2cnc2ccc(C)cc23)cc1 8605961 KXTHJXLUKSHODM-UHFFFAOYSA-N 434.543 5.439 0 50 IKAA CCCc1nc2cccnc2n1C1CCN(C(=O)c2ccc(-c3cccc(F)c3)cc2)CC1 12338218 YQLBEGHCIZPFDV-UHFFFAOYSA-N 442.538 5.667 0 50 IKAA C[C@H](Oc1cccc(Cl)c1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 12380391 RVWUIVWGMZDYKA-FQEVSTJZSA-N 434.967 5.041 0 50 IKAA C[C@H]1C[C@H](C)CN(c2oc(-c3ccccc3F)nc2S(=O)(=O)c2ccc(Cl)cc2)C1 12417562 YQGDYRQQMFBRQC-GJZGRUSLSA-N 448.947 5.449 0 50 IKAA O=C(c1ccc(Cl)cc1OC1CCN(CCc2ccccc2)CC1)N1CCCCC1 12457950 FVRJIEHPLCJDLK-UHFFFAOYSA-N 426.988 5.052 0 50 IKAA COc1ccc(Cl)cc1CN1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1 13324893 KFLYJPVOWRSTNN-UHFFFAOYSA-N 428.747 5.005 0 50 IKAA COc1ccc(NC(=O)OCCOc2c(Cl)cc(Cl)cc2Cl)cc1Cl 16662603 XRKJXJQLWVSBNK-UHFFFAOYSA-N 425.095 5.936 0 50 IKAA c1ccc(COc2ccc(C3N(Cc4ccccc4)CCN3Cc3ccccc3)cc2)cc1 19330155 OLJLIOBDYHUZTQ-UHFFFAOYSA-N 434.583 6.282 0 50 IKAA CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@]3(C)CC[C@H]3C(C)(C)C(=O)CC[C@@]34C)[C@@H]12 25549658 HEYPZYMGRBQTOH-JRMSDDHXSA-N 426.729 8.313 0 50 IKAA COc1ccc(-c2c3c4n(c(-c5ccc(Br)cc5)nn4c2C)CCCC3)cc1 25576070 KITPKEFSISUUKW-UHFFFAOYSA-N 436.353 5.886 0 50 IKAA CN1c2cc(C(=O)Nc3ccc(Oc4ccccc4)cc3)ccc2C(=O)N2CCCCC[C@H]21 169766215 NGGJUJARFYYOGK-VWLOTQADSA-N 441.531 5.523 0 50 IKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H](CC[C@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@H]2[C@H](C)CC[C@H](C)C(C)C)C1 257348256 CVXQLNHSKSSFSQ-RXIBCQTASA-N 444.744 8.285 0 50 IKAA O=C(O)[C@H]1CS[C@@H](c2ccc(F)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 958528049 PDYPAFFRUALSOJ-PKTZIBPZSA-N 449.503 5.275 0 50 IKAA O=C(CCCc1ccc(Cl)cc1)N1CCC[C@@]2(CCc3cnc(-c4ccccc4)nc32)C1 1704303239 FYFLKJZQORLWDW-HHHXNRCGSA-N 445.994 5.626 0 50 IKAA CN(C)c1c(F)cc(-c2nc(CCc3ccccn3)n(C3CCC(C)(C)CC3)n2)cc1F 1875348301 MQWHXOZJYREWBU-UHFFFAOYSA-N 439.554 5.611 0 50 IKAA Nc1ccc(-c2nc3cc(C(=O)c4ccc5[nH]c(-c6ccc(N)cc6)nc5c4)ccc3[nH]2)cc1 829489 RAUADVIPWKCDOA-UHFFFAOYSA-N 444.498 5.169 0 50 IKAA Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3O)n2Cc2ccccc2)c(C)c1 892331 XVKOAGSVPZJHIF-UHFFFAOYSA-N 444.560 5.047 0 50 IKAA O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3)c1ccc(F)cc1 1105509 HQBKDYUAABWZTH-UHFFFAOYSA-N 436.533 5.050 0 50 IKAA COc1ccc(-c2noc(COc3ccc(C(C)C)cc3Br)n2)cc1OC 1119119 SEJJWIATNOMTFN-UHFFFAOYSA-N 433.302 5.219 0 50 IKAA C[C@H]1CCCc2sc3ncn4c(SCC(=O)c5ccc(Cl)cc5)nnc4c3c21 1156454 MGGZNUBNAOCYFG-NSHDSACASA-N 428.970 5.407 0 50 IKAA COc1ccc(C2=Nc3ccccc3N[C@@](C)(c3ccc(OC)cc3OC)C2)c(OC)c1 1199676 FHUGDUIGFGRWFS-AREMUKBSSA-N 432.520 5.573 0 50 IKAA COc1cccc(OCCCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)c1 1792119 GAFCHVDUQPGURQ-UHFFFAOYSA-N 434.923 5.585 0 50 IKAA CC[C@H](NC(=O)c1ccc(COc2cc(Cl)ccc2Cl)o1)c1ccc(C(C)C)cc1 2112923 CIQJGECFHROVPP-NRFANRHFSA-N 446.374 7.170 0 50 IKAA NCCc1cc(OCc2ccccc2)c(OCc2ccccc2)cc1OCc1ccccc1 2573854 UFBCCWIIKRENII-UHFFFAOYSA-N 439.555 5.925 0 50 IKAA CC(C)OC(=O)c1c(NC(=O)c2ccccc2)sc2c1CCCCCCCCCC2 2759879 NIVNQCMCOLDZAL-UHFFFAOYSA-N 427.610 6.785 0 50 IKAA Cc1ccc(-c2nnc(-c3cccc(NC(=O)CSCc4ccc(Cl)cc4)c3)o2)cc1 2850426 JAXNPTIYKUOCRV-UHFFFAOYSA-N 449.963 6.237 0 50 IKAA O=C(NC(=S)Nc1cc(Cl)c(Cl)cc1Cl)c1ccccc1Br 2978630 LCVSYMOLJSBKAS-UHFFFAOYSA-N 438.561 5.536 0 50 IKAA CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12 2990511 AEYAHIBCLIJOGR-NFJKTXFASA-N 444.328 5.020 0 50 IKAA biogenic COc1cc(NC(=O)c2ccccc2)c(Cl)cc1NC(=O)C12CC3CC(CC(C3)C1)C2 4015735 JJVBJLMZEODYAW-UHFFFAOYSA-N 438.955 5.756 0 50 IKAA Cc1cc(C)c2nc(-c3ccccn3)cc(C(=O)Nc3cccc(Cn4cccn4)c3)c2c1 6429654 POFHIDIKJRPIQU-UHFFFAOYSA-N 433.515 5.411 0 50 IKAA Cc1cccc2sc(NC(=O)c3cc(-c4ccccn4)nc4c(Cl)cccc34)nc12 6456468 RGQHARYSAOBIOU-UHFFFAOYSA-N 430.920 6.121 0 50 IKAA COc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CSc1nccn1C 8661028 NANLDOBSGAGUCD-UHFFFAOYSA-N 449.648 5.322 0 50 IKAA COc1ccc(-c2c(C)s/c(=N\c3ccccc3)n2CCOC(=O)c2ccccc2)cc1 8765899 LLKIWLMMKVRGMM-RQZHXJHFSA-N 444.556 5.623 0 50 IKAA CC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(N3CCCCC3)c(Cl)c2)cc1 9635874 UQDYKCJYANZGOW-UHFFFAOYSA-N 431.989 5.244 0 50 IKAA COCc1nc2cc(C(F)(F)F)ccc2n1C1CCN(C(=O)CC2CCCCC2)CC1 14990096 REEWTFNZYDPFBI-UHFFFAOYSA-N 437.506 5.335 0 50 IKAA Cc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(C(=O)c3cccs3)CC2)c1 14991462 VXKMJPGYNYMESL-UHFFFAOYSA-N 440.572 5.595 0 50 IKAA CC(C)C(=O)N1CCOc2c(cc(-c3cccc(Cl)c3)cc2OC[C@H]2CCCCO2)C1 14996077 SGILNXKDWWCMSS-JOCHJYFZSA-N 443.971 5.332 0 50 IKAA CCN(CC)C(=O)[C@H]1CCCN(Cc2cc3oc(C)c(-c4ccccc4)c3cc2OC)C1 22077681 GTLYIXATMVSPGU-NRFANRHFSA-N 434.580 5.497 0 50 IKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2cc(F)ccc2Cl)cc1 248249810 OOEJEUARCWJDAD-GMAHTHKFSA-N 443.305 6.383 0 50 IKAA CC(=O)OC1=CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]2CC[C@@]2(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]32)C1 257350647 YXUGUUGNHVVXAI-RWLMEMKJSA-N 428.701 8.165 0 50 IKAA C[C@H](c1ccc(F)c(F)c1)N(C)C(=O)N[C@@H]1CCC[C@@H]1c1ccccc1C(F)(F)F 1875306155 VPKHOIAVFUZMSI-OWDMVUQNSA-N 426.429 6.022 0 50 IKAA Cc1cc(=N[C@H](CNC(=O)[C@@H]2CC[C@@H]3CCCC[C@@H]3C2)[C@@H](C)C(C)C)[nH]c(C2CCC2)n1 1875336717 LREXVTIQIHROQW-PQMPYMPHSA-N 440.676 5.270 0 50 IKAA Cc1ccc(-c2cc(C(=O)NC[C@@H]3CCCN(C)[C@@H]3c3cccc(Cl)c3)n[nH]2)c(C)c1 1875351980 OSSAFDMPWIZOTP-YADARESESA-N 436.987 5.160 0 50 IKAA NC[C@H](CC(=O)Nc1ccc2oc3ccccc3c2c1)c1ccc(Br)s1 2325861168 HQHWLLZNPGOTBM-LBPRGKRZSA-N 429.339 5.481 0 50 IKAA COC(=O)c1cc(NC(=O)N2c3ccccc3Sc3ccccc32)cc(C(=O)OC)c1 792830 KANDLTWEIDLRCQ-UHFFFAOYSA-N 434.473 5.095 0 50 IKAA COC(=O)c1ccccc1NC(=O)c1cc(-c2ccccn2)nc2c(C)c(Cl)ccc12 1068433 JLYPVPSZZMVOLY-UHFFFAOYSA-N 431.879 5.298 0 50 IKAA Cc1cc(OCC(=O)Nc2ccc3oc(-c4ccccc4Cl)nc3c2)ccc1Cl 1172666 QHCUPCVNTNBIHP-UHFFFAOYSA-N 427.287 6.128 0 50 IKAA C[C@H]1CCC[C@H](C)N1C(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl 1196590 PUHRVYLSWRXORZ-QWRGUYRKSA-N 442.894 5.533 0 50 IKAA CCCCNC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Cl)c(Cl)c1)N2 2088321 GXUCNLACTMFVFU-DZGCQCFKSA-N 435.277 5.380 0 50 IKAA Cc1ccc(Cn2cnnc2NC(=O)c2ccc(COc3cc(C)ccc3C(C)C)o2)cc1 2783467 GQKDCKMLDAEMAP-UHFFFAOYSA-N 444.535 5.491 0 50 IKAA O=C(NC(=S)Nc1ccc(-c2nc3ccccc3s2)cc1)c1cccc2ccccc12 2994973 LIVPDYUVMKARFH-UHFFFAOYSA-N 439.565 6.243 0 50 IKAA COc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN23)cc1 12192642 CFFDPDSOSCFBFQ-GGAORHGYSA-N 425.315 6.244 0 50 IKAA COc1ccc(OC)c([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4cccs4)=NN32)c1 12196374 GVAILLQFWRPENC-XMSQKQJNSA-N 426.925 5.661 0 50 IKAA CC(=O)Nc1ccc([C@H]2NC(=O)NC3=Nc4ccccc4SC(c4ccccc4)=C32)cc1 12379610 PBWPPXSSJRMERN-JOCHJYFZSA-N 440.528 5.246 0 50 IKAA COc1ccc(NC(=O)N2CCC[C@@H](C(=O)c3ccc4c5c(cccc35)CC4)C2)c(C)c1 12704830 HPAWBJBPGIMJQJ-HXUWFJFHSA-N 428.532 5.382 0 50 IKAA COc1ccc(CN2CCc3c([nH]c4ccccc34)[C@@H]2c2cccc(OC)c2OC)cc1O 19759893 ALEVDHHHSWALGG-SANMLTNESA-N 444.531 5.047 0 50 IKAA CC(C)(C)c1ccc(-c2nnc(SCC(=O)c3cccs3)n2-c2ccccc2)cc1 25579807 HKVIDCTVKZYPBD-UHFFFAOYSA-N 433.602 6.268 0 50 IKAA Clc1ccc2c(c1)[C@@H]1CC(c3ccccc3)=NN1[C@@H](c1ccccc1Br)O2 36372524 UDAWBTGUIFEASQ-RBBKRZOGSA-N 439.740 6.345 0 50 IKAA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1c1ccc(Oc2ccc(Cl)cc2Cl)cc1 239339248 LXADYUVYYAOLCY-OPLYSGQSSA-N 426.299 5.343 0 50 IKAA COc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@]3(C)c2ccc(Br)cc2)cc1 245256962 URAQWUKSEIIJRB-ISKFKSNPSA-N 449.348 5.874 0 50 IKAA Cc1cc2occ(C(=O)N[C@@H]3CC[C@H](NC(=O)c4ccccc4C(F)(F)F)C3)c2cc1C 2325828925 VSJKNBNKPARXMN-JKSUJKDBSA-N 444.453 5.149 0 50 IKAA CCOc1ccccc1NC(=O)COc1ccc(C(=O)Nc2cccc(Cl)c2C)cc1 646668 WBUZHUFNUWBCSJ-UHFFFAOYSA-N 438.911 5.317 0 50 IKAA CSc1ccccc1NC(=O)c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12 845052 RUNMUHWIDLAWHH-UHFFFAOYSA-N 434.468 5.451 0 50 IKAA Fc1ccccc1-c1nnc(SCc2ccc(Br)cc2)n1Cc1ccco1 1058132 MPEFPYVSJSGCNK-UHFFFAOYSA-N 444.329 5.780 0 50 IKAA Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NCc4ccccc4Cl)c3N2)cc1 1070277 CMPXQTNSKIDVIX-OALUTQOASA-N 448.876 5.435 0 50 IKAA CCOc1ccccc1NC(=O)c1c(NC(=O)c2ccccc2)sc2c1CC[C@@H](C)C2 1214961 XYCPDAQFVKWUFK-MRXNPFEDSA-N 434.561 5.776 0 50 IKAA O=c1c2c(-c3ccccc3)csc2nc(SCc2ccc(F)cc2)n1-c1ccccc1 1895868 VROUTZLYKSRVCP-UHFFFAOYSA-N 444.556 6.546 0 50 IKAA O=C(CSc1nc2ccccc2nc1SCC(=O)c1ccccc1)c1ccccc1 1908965 WHSACRNLHUBLSN-UHFFFAOYSA-N 430.554 5.580 0 50 IKAA COc1ccc(C(=O)CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2)cc1 2082851 YWLVXXPKNOJGRC-UHFFFAOYSA-N 435.936 5.571 0 50 IKAA COc1cc(CN[C@@H](C)c2ccccc2)cc(Br)c1OCc1ccc(F)cc1 2177972 LOGJTFUBUPRCNQ-INIZCTEOSA-N 444.344 6.027 0 50 IKAA Cc1nn(Cc2c(F)cccc2Cl)c(C)c1NC(=O)c1sc2ccccc2c1Cl 2767960 ONDBFWINFHJQRX-UHFFFAOYSA-N 448.350 6.461 0 50 IKAA COC(=O)c1sc2cc(NC(=O)[C@@H](C)Cn3nc(C)c(Cl)c3C)ccc2c1Cl 2805219 HABYUWUMHZAUEW-VIFPVBQESA-N 440.352 5.083 0 50 IKAA COc1ccc(NC(=O)Nc2nn(Cc3c(F)cccc3Cl)cc2Cl)cc1OC 2856733 NWQSKPJUINYKQL-UHFFFAOYSA-N 439.274 5.039 0 50 IKAA COc1ccc(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)cc1Cl 2881989 JAKQUXQRNSBISO-UHFFFAOYSA-N 426.925 5.054 0 50 IKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccccc2)cc1 6924984 ZFVAGRNVSJGZSJ-JTHBVZDNSA-N 435.321 5.700 0 50 IKAA CCN(CC)CCCn1c(-c2ccc(Br)cc2)cn2c3ccccc3nc12 9008916 CWVFZVHQIILBBG-UHFFFAOYSA-N 425.374 5.450 0 50 IKAA COc1c(Cl)cc(C(=O)NC(=S)Nc2ccc3c4c(cccc24)CC3)cc1Cl 9668145 LRUAKNNVXQYYIS-UHFFFAOYSA-N 431.344 5.381 0 50 IKAA Cc1cc(F)ccc1NC(=O)CC[C@H]1CCCN(Cc2c[nH]nc2-c2cccc(F)c2)C1 11935165 AOWDZRRWLIPUML-GOSISDBHSA-N 438.522 5.294 0 50 IKAA Cc1cccc([C@@H]2CCCN(C(=O)CC[C@]3(Cc4ccc(Cl)cc4)CCC(=O)N3)C2)c1 12040735 YGTNNDKUERAMFF-GJZUVCINSA-N 438.999 5.026 0 50 IKAA O=C(Nc1cccc(-c2ccco2)c1)C1CCN(Cc2ccccc2OC(F)F)CC1 12438598 OGUZWDBGOGUJOR-UHFFFAOYSA-N 426.463 5.399 0 50 IKAA Fc1cccc(Cl)c1Cn1ccc(NC(=S)Nc2cc(Cl)ccc2Cl)n1 13330600 AIXFEJZRBKNRQK-UHFFFAOYSA-N 429.735 5.840 0 50 IKAA O=C(Nc1nnc(CSCc2ccc(Cl)cc2Cl)s1)Nc1ccccc1F 17044239 XENDJDVKBUDAQW-UHFFFAOYSA-N 443.356 6.061 0 50 IKAA Cc1sc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)c(C(=O)OC(C)C)c1-c1ccc(F)cc1 19646040 GKSNOICXHBBMKJ-IAGOWNOFSA-N 447.528 5.257 0 50 IKAA O=C(Nc1ccccc1)c1ccc(Cl)c(NC(=O)C(c2ccccc2)c2ccccc2)c1 22780533 VBDPZMLSBAYJGP-UHFFFAOYSA-N 440.930 6.363 0 50 IKAA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@H](C(=O)O)[C@](C)(CC(=O)O)[C@H]3CC[C@@]21C 216033635 ZSRBLQKLRBWBML-JSGVDUAESA-N 430.629 6.425 0 50 IKAA Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc3ccccc23)cc1 1233149 PAYVHUIMNFYDRM-UHFFFAOYSA-N 440.528 5.636 0 50 IKAA c1ccc2c(c1)SC(c1cc3sc(C4Sc5ccccc5S4)cc3s1)S2 2519605 GJEDVHIHXMAAIB-UHFFFAOYSA-N 444.718 8.756 0 50 IKAA CSc1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1 2874501 GYGLDYMXWZSGPR-UHFFFAOYSA-N 440.590 5.387 0 50 IKAA CSc1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cc(C)ccc2C)c1 2884756 LSJRKUZFVFSKLD-UHFFFAOYSA-N 440.590 5.387 0 50 IKAA COc1cccc(-n2c(/C=C/c3ccc(Br)cc3)nc3ccccc3c2=O)c1 8431850 OKUNMLTXEGNANW-SDNWHVSQSA-N 433.305 5.327 0 50 IKAA O=C(Nc1ccc(Oc2ccccc2F)cc1)C1CCN(C2Cc3ccccc3C2)CC1 11817533 KZEOWSXVAUAYEZ-UHFFFAOYSA-N 430.523 5.436 0 50 IKAA Cc1nc(C)c(C(=O)N(Cc2cccnc2)CC2CCN(Cc3ccccc3C)CC2)s1 12075030 APYKIFZWJUJDKR-UHFFFAOYSA-N 448.636 5.018 0 50 IKAA O=C(c1nc2ccc(Cl)cn2c1CNC1(c2ccccc2)CC1)N1CCCCCCC1 12314890 JIAOJQQNKMVWRR-UHFFFAOYSA-N 436.987 5.173 0 50 IKAA CC1(C)c2ssc(=S)c2-c2cc(OC(=O)c3ccccc3)cc3c2N1C(=O)C3=O 13591539 ORTNVRSTTVOHHI-UHFFFAOYSA-N 439.539 5.203 0 50 IKAA COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)N(Cc1ccc(SC)cc1)CC2 19732537 RXUVELMVMATKMZ-VWLOTQADSA-N 440.008 6.227 0 50 IKAA Clc1cc(Cl)c2c(c1)[C@@H]1CC(c3ccccc3)=NN1[C@@H](c1ccc3c(c1)OCO3)O2 36372911 MMVXZRVACCTCHY-WMZHIEFXSA-N 439.298 5.964 0 50 IKAA CCc1ccc(Oc2cc(N3CCC(C(=O)N[C@H](C)c4ccc(F)cc4)CC3)ncn2)cc1 49401933 ZGUAKHPGOWUXKF-GOSISDBHSA-N 448.542 5.064 0 50 IKAA Cc1ccc(C2=NN3[C@H](C(=O)c4ccc(Cl)cc4)Oc4ccc(Cl)cc4[C@@H]3C2)cc1 100703443 OJFLUQGUAZPQCU-URXFXBBRSA-N 437.326 6.054 0 50 IKAA Cc1ccc(N2C(=O)[C@H]3C(c4ccccc4)(c4ccccc4)[C@]3(c3ccc(C)cc3)C2=O)cc1 101339891 FGIUSXIGRUGQQA-DHIFEGFHSA-N 443.546 5.731 0 50 IKAA COc1ccc(Cl)cc1CSC1=N[C@@](C)(c2ccc(Br)cc2)C(O)=N1 328593157 LFXQRCASGQTNOL-SFHVURJKSA-N 439.762 5.586 0 50 IKAA COc1ccc([C@@H]2CC[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 399704202 JUAOOVPMZVUPJH-DQEYMECFSA-N 443.499 5.234 0 50 IKAA CCc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3c(C)nn(-c4ccccc4)c3C)o2)cc1 1875263151 KEONSHQKQZGWHF-QGZVFWFLSA-N 447.564 5.221 0 50 IKAA O=C(NC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12)c1ccc(=NCC2CC2)[nH]c1 1875316528 XGGCIPCGDDZLAX-OAQYLSRUSA-N 444.966 5.022 0 50 IKAA CSc1ccc(NC(=O)c2sc3nc4c(c(-c5cccnc5)c3c2N)CCCC4)cc1 664481 IWPREIKGWILNEC-UHFFFAOYSA-N 446.601 5.794 0 50 IKAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3Cl)ccc2C)cc1C 1049380 SPUWLAQFJZAHBC-UHFFFAOYSA-N 428.941 5.318 0 50 IKAA O=C(Oc1ccccc1)c1cccc(COC(=O)c2ccccc2NC(=O)c2ccco2)c1 1124304 BVTPZOIOBYXYCL-UHFFFAOYSA-N 441.439 5.108 0 50 IKAA CC(C)c1ccc(C(=O)C[C@]2(O)C(=O)N(CCc3ccccc3)c3ccc(Cl)cc32)cc1 1161739 PRZDUIGANZETJU-HHHXNRCGSA-N 447.962 5.513 0 50 IKAA CCN(CC)S(=O)(=O)c1ccc(-c2csc(Nc3cccc4ccccc34)n2)cc1 1226768 GLXSTUSVNSLLGW-UHFFFAOYSA-N 437.590 5.737 0 50 IKAA COCCOC(=O)c1c(C)oc2cc(Br)c(OC/C=C/c3ccccc3)cc12 1825571 HYCVCQOPTGFHCS-RMKNXTFCSA-N 445.309 5.399 0 50 IKAA CCc1cccc(C)c1NC(=O)COc1ccccc1C(=O)Nc1c(C)cc(C)cc1C 2839410 LPRIDFJVJTXWLQ-UHFFFAOYSA-N 430.548 5.752 0 50 IKAA COc1cccc(OCCOc2ccc(Cl)cc2/C=C2\N=C(c3ccccc3)OC2=O)c1 2984286 ITNFTKCAWKTGKT-JCMHNJIXSA-N 449.890 5.151 0 50 IKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2cccs2)cc1 8426665 XWMXZPAYTYZFRU-WIYYLYMNSA-N 441.350 5.762 0 50 IKAA Cc1nn(CCCn2c(SCc3ccccc3F)nc3ccccc3c2=O)cc1Cl 13960867 OWFKFPRNXZXCGF-UHFFFAOYSA-N 442.947 5.077 0 50 IKAA Cc1ccc(C(=O)N(Cc2ccncc2)Cc2ccc(OC[C@@H]3CC=CCC3)cc2)s1 15001314 HOHPNAREQOBADX-HSZRJFAPSA-N 432.589 6.029 0 50 IKAA Cc1ccccc1-n1nnnc1[C@@H](c1ccccc1)N(C)Cc1ccc(C(F)(F)F)cc1 16677745 JPYKGASJKJLZMS-JOCHJYFZSA-N 437.469 5.211 0 50 IKAA Cc1ccc(CNC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 17097187 IAJYKLXDKFAJGZ-UHFFFAOYSA-N 430.617 5.018 0 50 IKAA O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(-c3nc(-c4ccccc4)nc4ccccc34)cc1)[C@H]1C=C[C@H]2C1 100983481 WCFYCOJUSOUJHW-WNLYKICVSA-N 443.506 5.275 0 50 IKAA CCCCCCOc1ccc(CN[C@@H](c2cccc(C(F)(F)F)c2)c2nnc[nH]2)cc1 170594066 LOQZCIXDNYJZAR-NRFANRHFSA-N 432.490 5.662 0 50 IKAA O=C(Nc1ccc(Oc2ccccc2-c2ccccc2)cc1)[C@@H]1[C@H]2C[C@@H]3OC(=O)[C@@H]1[C@H]3C2 239174461 QBBBQKLXRHRJKQ-OITFXKCUSA-N 425.484 5.282 0 50 IKAA COc1ccc(OC)c(-c2[nH]c3ccccc3c2[C@@H]2CCC(=O)N2Cc2ccccc2)c1 334163436 SBMOJEOJJMYOLT-QHCPKHFHSA-N 426.516 5.716 0 50 IKAA CCCCC[C@@H]1SC[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 725240781 BWGWBKWBFUGLKB-YADHBBJMSA-N 425.550 5.344 0 50 IKAA Cc1cccc([C@@H]2CCCCCN2C(=O)C[C@@H](C(N)=O)c2ccc(Cl)cc2Cl)c1 1875346503 GERKJUFGFZUDCW-CTNGQTDRSA-N 433.379 5.405 0 50 IKAA O=C(CC(CC(=O)c1ccc(Cl)cc1)c1ccccc1C(=O)O)c1ccc(Cl)cc1 1141673 JPPVSUFPMNXAHD-UHFFFAOYSA-N 441.310 6.321 0 50 IKAA COc1ccc(C(=O)C[C@@H](c2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 1214019 ZPAAPISRIUKXLR-SANMLTNESA-N 436.573 5.915 0 50 IKAA Fc1cccc(CSc2nnc(-c3cccnc3)n2-c2ccc(Br)cc2)c1 1246853 CQEZNYUKMMJGEF-UHFFFAOYSA-N 441.329 5.523 0 50 IKAA Cc1ccc(-c2nc3ccc(Cl)cc3c(C(=O)OCC(=O)c3ccccc3)c2C)cc1 2079498 XAVRCVGYYKHUDL-UHFFFAOYSA-N 429.903 6.212 0 50 IKAA CCCCC(=O)N(c1ccc(OC)c(OC)c1)c1nc(-c2ccc(Cl)cc2)c(C)s1 2838743 GEERVGKTLSUSCM-UHFFFAOYSA-N 444.984 6.644 0 50 IKAA COc1c(F)c(F)c(C(=O)Nc2cccc(-c3cc4ccccc4oc3=O)c2)c(F)c1F 2880714 UZQZZVVHZFTATK-UHFFFAOYSA-N 443.352 5.277 0 50 IKAA Cc1ccccc1C(=O)N[C@H](Oc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl 3019115 YYVBKTJGOKVSOE-OAHLLOKOSA-N 427.542 5.807 0 50 IKAA O=C(C[C@H](c1ccc(Cl)c(Cl)c1)[C@H]1CCCCCCC1=O)c1ccc(Cl)cc1 4531615 FIGZYBNHRIZPHX-RTBURBONSA-N 437.794 7.543 0 50 IKAA S=C(Nc1cc(Cl)ccc1Cl)Nc1nn(Cc2ccccc2Cl)cc1Cl 13330779 XXYQPZRRNZZANV-UHFFFAOYSA-N 446.190 6.354 0 50 IKAA COc1ccc(OC)c(-c2cc(C(F)(F)F)c3c(C4CC4)nn(-c4ccccc4)c3n2)c1 20615414 WOMNTMXUBOAVAO-UHFFFAOYSA-N 439.437 6.001 0 50 IKAA Cc1c([C@H](C)NCc2cnc(-c3cccc4ccccc34)nc2)cnn1-c1cccc(F)c1 55255523 DYHYDSVHMFKHLM-SFHVURJKSA-N 437.522 5.781 0 50 IKAA COC(=O)CN1C(c2ccccc2Cl)=Nc2cc(Cl)ccc2[C@@H]1c1ccccc1 252507465 WMMZPBFOTDRVEB-QFIPXVFZSA-N 425.315 5.650 0 50 IKAA C[C@@H]1CC[S@@](=O)CCN1c1nc(-c2cccs2)nc2scc(-c3ccccc3)c12 253425561 FFMFPVPMSIOAOQ-MHTXLSKPSA-N 439.631 5.434 0 50 IKAA CC(C)CC(C)(C)C(=O)N1CCC[C@@H](C2CN(c3nc(Cl)nc4c3C[C@@H](C)CC4)C2)C1 1875337093 SUVIXINBJFJXGK-ZWKOTPCHSA-N 447.067 5.002 0 50 IKAA C[C@H](Cc1ccc(-c2ccccc2)cc1)NCc1cn(-c2ccccc2)nc1-c1ccccc1 1875352005 PRLHCKDUKKFDRE-XMMPIXPASA-N 443.594 6.927 0 50 IKAA Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccccc3N3CCCC3)o2)cc1Cl 1070240 XVKAHKUOTHFRBF-UHFFFAOYSA-N 439.968 5.635 0 50 IKAA COc1ccc(OCC(=O)Nc2cccc(-c3nc4cc(Cl)cc(Cl)c4o3)c2)cc1 1094702 QQYGQIJWTIHQOM-UHFFFAOYSA-N 443.286 5.828 0 50 IKAA COc1c(Cl)cc(Cl)cc1C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 1142532 KOBUPMAKAVLUSJ-UHFFFAOYSA-N 449.256 5.110 0 50 IKAA COc1ccc(-n2c(SCc3ccc(Cl)c(Cl)c3)nc3ccccc3c2=O)cc1 1809926 QKYSAYJUDYZDPR-UHFFFAOYSA-N 443.355 5.993 0 50 IKAA O=C(COc1ccc(Cl)cc1Cl)Oc1ccc(Br)c2ccccc12 2134654 XXAIXAQBLSMNTI-UHFFFAOYSA-N 426.093 5.894 0 50 IKAA CCCCOc1ccc(C(=O)NC(=S)Nc2nc(-c3ccc(Cl)cc3)cs2)cc1 2983772 DTRCPPSLMFOHAO-UHFFFAOYSA-N 445.997 5.769 0 50 IKAA Cc1nn(C)c(Cl)c1CN1CCC(C(=O)Nc2cccc(-c3cccc(F)c3)c2)CC1 11813931 GCYGWTKFJQNNMU-UHFFFAOYSA-N 440.950 5.039 0 50 IKAA Cc1cc2c(c(-c3ccc4nc(C)ccc4c3)c1)O[C@H](CNC(=O)[C@H]1CCOC(C)(C)C1)C2 11913298 UIELHFRKHGVJDI-GMAHTHKFSA-N 444.575 5.144 0 50 IKAA COc1ccccc1CN1CCC(CN(CC(C)C)C(=O)c2ccc3cc[nH]c3c2)CC1 12441575 FUVBJNQREXRYOJ-UHFFFAOYSA-N 433.596 5.187 0 50 IKAA CSc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)C(=O)c2ccccc2)cc1 12751976 HRRJYLNVRVXNKB-XMMPIXPASA-N 426.541 5.247 0 50 IKAA Cc1nc(CNCc2cc3ccc(Cl)cc3nc2OCCOc2ccccc2)cs1 15000776 HYJSLHYHVIDRDN-UHFFFAOYSA-N 439.968 5.401 0 50 IKAA O=C(Nc1ccc2c(c1)OCO2)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 15821761 NYTQTVJQHZMWBJ-UHFFFAOYSA-N 428.532 5.122 0 50 IKAA Cc1ccc(C2=NN(c3nc(-c4ccc(C)cc4)cs3)[C@H](c3ccc(Cl)cc3)C2)cc1 16667609 MHBYAXFMRCZVKG-VWLOTQADSA-N 444.003 7.436 0 50 IKAA CC(C)n1cc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2c[nH]nc2-c2ccccc2)cn1 19228181 GAVXJWOHOFYYSG-MHZLTWQESA-N 436.563 5.483 0 50 IKAA COc1cc(CN(Cc2cccnc2)C[C@@H]2CCCN(C3CCCCC3)C2)ccc1F 67856595 LZKPFKZAURABKJ-QHCPKHFHSA-N 425.592 5.276 0 50 IKAA O=C(O)CC[C@H]1CCCN(C(=O)Nc2cccc(-c3ccccc3C(F)(F)F)c2F)C1 1875320271 NLYKASYBPHWOLQ-CQSZACIVSA-N 438.421 5.620 0 50 IKAA Cc1c(-c2noc(-c3csc(-c4cc5ccccc5o4)n3)n2)nn(-c2ccccc2)c1N 1875352315 BICFERIYGWZIHV-UHFFFAOYSA-N 440.488 5.350 0 50 IKAA Cc1cc(-c2cccc(F)c2)nnc1N1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1 1875352379 DOLFRALJQMVXHR-UHFFFAOYSA-N 444.476 5.322 0 50 IKAA O=C(Nc1ccc(-c2noc(-c3ccc(Cl)cc3)n2)cc1)c1ccc(Br)o1 1154429 BNQPBEJCNSFJFV-UHFFFAOYSA-N 444.672 5.665 0 50 IKAA CCCC(=O)Oc1ccccc1N(C(=O)CCC)S(=O)(=O)c1ccc2ccccc2c1 1234483 RPMBMLGMTZBLBU-UHFFFAOYSA-N 439.533 5.067 0 50 IKAA COc1ccc(NC(=O)C2(c3ccc(NC(=O)c4ccc(C)cc4)cc3)CCCC2)cc1 2862047 XTLVEAFDMSTSJU-UHFFFAOYSA-N 428.532 5.706 0 50 IKAA O=C(Nc1ccc(Cl)c(Cl)c1)C1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 2998904 OSIKJCBLRWVUQM-UHFFFAOYSA-N 446.161 5.791 0 50 IKAA O=C1CC[C@@](CCC(=O)N2CCC[C@@H]2c2ccc(F)cc2)(Cc2cccc3ccccc23)N1 12196355 GHFAJNITURECPT-LEAFIULHSA-N 444.550 5.314 0 50 IKAA COc1ccccc1-c1nc2ccccc2n1-c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 12381561 BKWZAZNQBQTIDA-UHFFFAOYSA-N 428.576 7.002 0 50 IKAA C[C@H]1CN(C(=O)/C=C/c2cccc(Cl)c2)[C@H](C)CN1C(=O)/C=C/c1cccc(Cl)c1 16226098 LJADBZZIRPZWRT-DOKAVIGKSA-N 443.374 5.168 0 50 IKAA COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)N(Cc1ccc(C(C)C)cc1)CC2 19732675 LAOABSDSDXASJZ-HHHXNRCGSA-N 435.995 6.628 0 50 IKAA COc1ccc2cc(-c3[nH]c(-c4ccc([S@@](C)=O)cc4)nc3-c3ccncc3)ccc2c1 28823975 SINQIEAULQKUPD-YTTGMZPUSA-N 439.540 5.705 0 50 IKAA in-vitro CC1(C)C=C[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 33833767 VNGUCOGHCJHFID-FLZFTVBESA-N 440.712 6.917 0 50 IKAA biogenic,in-vitro C[C@@H]1CC[C@H](O)[C@H]([C@@H]2CCCCN2CC(=O)Nc2c(Cl)cc(Cl)cc2Cl)C1 241401081 NBAFJOBNCOROPQ-GLFJAGTFSA-N 433.807 5.237 0 50 IKAA Cc1c(OCc2ccccc2Cl)c(-c2ccno2)cc2c(-c3ccccc3)cc(=O)oc12 828414788 STBTUUOUWUYTJX-UHFFFAOYSA-N 443.886 6.656 0 50 IKAA O=C(Nc1nc2ccc3scnc3c2s1)N[C@@H](c1ccccc1)C1(O)CCCCC1 2325850600 CKAXWEVARFIHGX-IBGZPJMESA-N 438.578 5.464 0 50 IKAA CC(C)c1ccc([C@@H](CNC(=O)C=C2CCCC2)NC(=O)c2snc3ccccc23)cc1 2325862434 UAWSFMMFNYZJQH-HSZRJFAPSA-N 447.604 5.507 0 50 IKAA C[C@@H](NC(=O)c1ccccc1F)c1nnc(SCc2ccc(Cl)c(Cl)c2)n1C 1075901 ZBVGTAONSDVELS-LLVKDONJSA-N 439.343 5.044 0 50 IKAA Cn1c(Cc2ccccc2)nnc1SCC(=O)Nc1c(Cl)cc(Cl)cc1Cl 1111000 ZFTAIHFHROCZJA-UHFFFAOYSA-N 441.771 5.097 0 50 IKAA CCCN1C(=O)S/C(=C\c2ccc(OCc3ccc(Br)cc3)cc2)C1=O 1181399 BAGSKNIBQRRKDX-PDGQHHTCSA-N 432.339 5.474 0 50 IKAA Cc1ccc(-c2nnc(Oc3ccc(NC(=O)c4ccccc4)cc3)c3ccccc23)cc1C 1801824 QGKRGRHSQUHSFK-UHFFFAOYSA-N 445.522 6.958 0 50 IKAA Cc1ccc(N[C@@H](NC(=O)c2ccc(Br)cc2)C(Cl)(Cl)Cl)cc1 2053435 MYEIOJUTKUYFDY-HNNXBMFYSA-N 436.564 5.296 0 50 IKAA Cc1cc(C(F)(F)F)nn1Cc1nc2c3c4c(sc3ncn2n1)C[C@H](C(C)(C)C)CC4 2787563 XIQNTRFFPNOFKZ-GFCCVEGCSA-N 448.518 5.062 0 50 IKAA COc1ccc(NC(=O)COc2c(Cl)cc(Cl)c(Cl)c2Cl)c(OC)c1 4541993 UEMIYMWJAOJSPU-UHFFFAOYSA-N 425.095 5.335 0 50 IKAA Cc1ccc(C(=O)Nc2ccc(N3CCC(NCCCc4ccncc4)CC3)cc2)c(C)c1 12247009 AGIJJNSIQMFVEA-UHFFFAOYSA-N 442.607 5.142 0 50 IKAA CC1(C)C[C@@H](CN2CCC(CCC(=O)NCc3cccc(C(F)(F)F)c3)CC2)CCO1 12710701 NASAWUMMMVCXLI-FQEVSTJZSA-N 440.550 5.019 0 50 IKAA S=C(Nc1ccn(Cc2cccc3ccccc23)n1)Nc1cccc(Cl)c1Cl 13329393 OBAUARREZIDBSO-UHFFFAOYSA-N 427.360 6.200 0 50 IKAA COc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4cccs4)=NN32)cc1OC 13616635 ZLALZZBXLIGHRE-VGOFRKELSA-N 426.925 5.661 0 50 IKAA Cc1nn(CC(=O)Nc2ccc(Cl)cc2Cl)c2nc(C3CC3)cc(C(F)(F)F)c12 20602526 SZKOIIJXUITKHK-UHFFFAOYSA-N 443.256 5.581 0 50 IKAA CCCc1nc2c(c(-c3ccccc3)nn2Cc2ccccc2)c2cc(OC)c(OC)cc12 25573172 JUDKWSVNZMSGAL-UHFFFAOYSA-N 437.543 6.270 0 50 IKAA Brc1ccc2c(c1)[C@H]1CC(c3ccc4ccccc4c3)=NN1C1(CCCCC1)O2 25577507 KGVFHFPUOPVGQI-HSZRJFAPSA-N 447.376 6.806 0 50 IKAA CC(C)Oc1cccc([C@H](Nc2ccc(OCc3noc(C4CC4)n3)cc2)C(F)F)c1 241157234 JVYIQKZCUWCMJQ-NRFANRHFSA-N 429.467 5.732 0 50 IKAA C[C@]1(Cc2ccc(OC(F)(F)F)cc2)CCCN1C(=O)Nc1cc(F)cc(Cl)c1 1875305987 OSJQFIDQHXMIOG-LJQANCHMSA-N 430.829 6.007 0 50 IKAA COc1ccc2nc(NC(=O)N[C@H](C)c3sc(-c4ccc(C)cc4)nc3C)sc2c1 1875328698 IFQWZCVAWJSIRY-CQSZACIVSA-N 438.578 5.928 0 50 IKAA CC(C)(C)Cn1c(O)nc2c(C(=O)N3CCC(Oc4ccc(Cl)cc4)CC3)cccc21 2325822641 FZUPMCDBTMQWRD-UHFFFAOYSA-N 441.959 5.125 0 50 IKAA COc1cccc(-c2nc3[nH]nc(Cc4ccccc4)c3c3cc(OC)c(OC)cc23)c1 690007 JZPXQCBCBADTRN-UHFFFAOYSA-N 425.488 5.395 0 50 IKAA O=C(NC(=S)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1)c1cccs1 1096052 UTWXFAHYMSZNLR-UHFFFAOYSA-N 449.891 5.615 0 50 IKAA O=C(COc1ccccc1C(=O)Nc1ccc(Cl)cn1)c1ccc(Br)cc1 1160472 YFQRZDUUQREIIU-UHFFFAOYSA-N 445.700 5.012 0 50 IKAA Brc1cccc(-c2nc3cccnc3nc2-c2cccc(Br)c2)c1 2029439 ZFZKEGLNGILSRG-UHFFFAOYSA-N 441.126 5.884 0 50 IKAA Cc1c(Cl)cccc1NC(=O)CCSCCC(=O)Nc1cccc(Cl)c1C 2765927 AWFOZWHBNGXBNN-UHFFFAOYSA-N 425.381 5.701 0 50 IKAA O=C(Nc1ccc(I)cc1C(F)(F)F)c1ccc2ccccc2c1 2849757 LGQPBFCSXIPMMZ-UHFFFAOYSA-N 441.190 5.716 0 50 IKAA CCCOP(=O)(OCCC)[C@H](Nc1cccc(C(F)(F)F)c1)c1ccc(C)cc1 2870272 FVCVQWUTOOUNMO-FQEVSTJZSA-N 429.419 7.171 0 50 IKAA COc1cccc(-c2nc3cc(NC(=O)c4sc5ccccc5c4Cl)ccc3o2)c1 2970562 VDDKMTUJJIFMIM-UHFFFAOYSA-N 434.904 6.624 0 50 IKAA O=C(C(c1ccccc1)c1ccccc1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 3623140 FJDUYJCKORBRSD-UHFFFAOYSA-N 425.359 5.474 0 50 IKAA CCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O 3864229 FIGYAUKROVGBCD-IRXDYDNUSA-N 429.538 5.038 0 50 IKAA Cn1cc(CN2CCC(C(=O)N3CCCCC3)CC2)c(-c2ccc(C3CCCCC3)cc2)n1 11944676 UOHPSSUBOXVMFN-UHFFFAOYSA-N 448.655 5.359 0 50 IKAA COc1ccc(CNc2nc(C)c(-c3ccn(Cc4ccsc4)n3)s2)c(OC)c1 14973603 CTHGRMXQOVGFLO-UHFFFAOYSA-N 426.567 5.054 0 50 IKAA Cc1ncc(-c2ccc(F)cc2)c([C@@H]2CCCN(C3CCN(Cc4ccccc4)CC3)C2)n1 14989683 WWOLLDFVGFLJIQ-XMMPIXPASA-N 444.598 5.435 0 50 IKAA CC[C@@]1(C)C[C@](CCNC(=O)c2ccc(OCC(C)C)cc2)(c2ccc(F)cc2)CCO1 16115929 UXYBJIUSAKZAAD-RRPNLBNLSA-N 441.587 5.898 0 50 IKAA COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)N(Cc1ccc(F)c(F)c1)CC2 16672236 KPGUJBVJBJEBOP-XMMPIXPASA-N 429.894 5.783 0 50 IKAA Cc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSC(=S)N2CCCCC2)cc1 33814639 SBOLAASDDBYXNL-IBGZPJMESA-N 443.663 5.238 0 50 IKAA CCOC(=O)C1(Cc2ccccc2)CCN(Cc2ccc([C@H]3CCCCO3)s2)CC1 55358746 PTTRHXDIGJDHOP-JOCHJYFZSA-N 427.610 5.378 0 50 IKAA Clc1ccc2c(c1)[C@@H]1CC(c3ccc4ccccc4c3)=NN1[C@H](c1ccccc1Cl)O2 100740556 VVAKELWTLYPLHW-AHWVRZQESA-N 445.349 7.389 0 50 IKAA COc1ccc(N(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1 142642194 ZOISYEZQRCIVDZ-UHFFFAOYSA-N 433.143 6.690 0 50 IKAA O[C@@]1(c2ccccc2)CCN(Cc2ccc(OCc3ccccn3)cc2)[C@@H]2CCCC[C@@H]21 952990449 VKCIMGVMIROKFN-UPRLRBBYSA-N 428.576 5.313 0 50 IKAA CC(C)(C)Oc1ccc(CNC(=O)c2ccc(Oc3ccccc3)o2)c(C(F)(F)F)c1 1875342787 GXRNRALHDKCPMP-UHFFFAOYSA-N 433.426 6.198 0 50 IKAA CC(C)(C(=O)N1CCCc2oc(Br)cc2C1)c1ccc(Cl)c(Cl)c1 2325825420 PIQQEFJJAMWQRI-UHFFFAOYSA-N 431.157 5.602 0 50 IKAA COc1ccc(-c2cc(=O)oc3cc(OCc4cc5c(cc4Cl)OCO5)ccc23)cc1 949226 VNRYCVGIBWFQMS-UHFFFAOYSA-N 436.847 5.430 0 50 IKAA biogenic CCOc1cc(C=O)cc(I)c1OCc1ccc2ccccc2c1 1172146 FAFDJBBUPUXKIT-UHFFFAOYSA-N 432.257 5.235 0 50 IKAA O=C(Nc1ccc(OCc2ccccc2)cc1)c1ccc(I)cc1 1186069 OOPYYIQTIDLHDU-UHFFFAOYSA-N 429.257 5.123 0 50 IKAA COC(=O)[C@H](C)Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(C(F)(F)F)oc2c1 1770247 YMPAKZXJGSECRK-JTQLQIEISA-N 426.774 5.073 0 50 IKAA biogenic CCSc1nnc2c(n1)O[C@@H](c1cccc(Oc3ccccc3)c1)Nc1ccccc1-2 2081444 MXBPSSYNRMLSGM-QFIPXVFZSA-N 428.517 5.946 0 50 IKAA CCOC(=O)c1sc(C)c2c1N[C@@H](c1ccc(Cl)cc1)N(C1CCCCC1)C2=O 2813636 DCAXIOCLOFBJQH-HXUWFJFHSA-N 432.973 5.786 0 50 IKAA Cc1cccc(C)c1NC(=O)c1c(NC(=O)c2ccc(F)cc2)sc2c1CC[C@H](C)C2 2825552 XULLGTFBEMDDPN-AWEZNQCLSA-N 436.552 6.133 0 50 IKAA CCn1c(SCC(=O)Nc2nc(-c3ccccc3)c(C)s2)nnc1-c1ccccc1 2836275 YJWAKONLDKQZCC-UHFFFAOYSA-N 435.578 5.128 0 50 IKAA CCCC(=O)N(c1nc(-c2ccc(Cl)cc2)c(C)s1)c1cccc(Cl)c1Cl 2838861 REKHNVCDSDNFKN-UHFFFAOYSA-N 439.795 7.544 0 50 IKAA CSc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(C)c(Cl)c2)cc1 3016948 ZVNYJXLZBOJFDN-QFIPXVFZSA-N 447.943 6.227 0 50 IKAA COc1ccccc1CC(=N)N1C[C@@H]2C(=O)CCC(c3ccccc3)(c3ccccc3)[C@@H]2C1 3795331 VWBOQFANCXZMAU-LOSJGSFVSA-N 438.571 5.112 0 50 IKAA investigational Cc1ccc(CNC(=O)C2CCN(Cc3cccc(OCc4ccccc4)c3)CC2)cc1 4672517 VVOZUWZBUHMMSD-UHFFFAOYSA-N 428.576 5.102 0 50 IKAA O=C(/C=C/c1cccs1)N1CCC(n2c(CCc3ccccc3)nc3cccnc32)CC1 11784374 RAZJUXMDYSSDKA-ACCUITESSA-N 442.588 5.155 0 50 IKAA CC(=O)c1cc(CN2CCCC[C@@H]2C(=O)Nc2ccc(Oc3ccccc3)nc2)cs1 12432214 COADXGQLFKWAEU-OAQYLSRUSA-N 435.549 5.131 0 50 IKAA O=C(C1CCC1)N1CCOc2c(O)cc(-c3cccc4c3Oc3ccccc3S4)cc2C1 12457496 CDMJPMWBQSKKCN-UHFFFAOYSA-N 445.540 5.837 0 50 IKAA CC(C)=CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC3 253527799 CAHGCLMLTWQZNJ-XZJSCSIZSA-N 426.729 8.479 0 50 IKAA biogenic,in-vitro CC(=O)O[C@@]12CC[C@@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@]4(C)CC[C@@H]3[C@]1(C)CC[C@H](O)C2 257348573 HBEWKQFSPOXTPI-LGLNAGTLSA-N 446.716 7.154 0 50 IKAA Cc1ccc([C@H]2Cn3nc(-c4nc(-c5ccc(OC(F)(F)F)cc5)no4)cc3CO2)cc1 263618879 VXTKHJSQBYMCRB-LJQANCHMSA-N 442.397 5.079 0 50 IKAA Cc1ccccc1-c1cc(C(=O)Oc2cnn(-c3ccccc3)c2)c2cnn(C(C)C)c2n1 1776003842 BFAIXBHQGQGBDL-UHFFFAOYSA-N 437.503 5.393 0 50 IKAA O=C(Nc1ccc(F)cc1F)c1cnn2c1N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F 674639 LWPFUEWWXPFBDL-UKRRQHHQSA-N 428.386 5.135 0 50 IKAA COc1ccc(C(=O)C[C@H](Sc2ccccc2N)c2cccc(Br)c2)cc1 754470 AFYKVIWVVSWQNW-QFIPXVFZSA-N 442.378 6.146 0 50 IKAA COC(=O)c1ccc(CSc2nnc(-c3cccc(OC)c3)n2-c2ccccc2)cc1 950763 YDQHBHQNFKBAPO-UHFFFAOYSA-N 431.517 5.022 0 50 IKAA CCOC(=O)c1c(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)sc(C(C)=O)c1C 1116109 DBVPMBWGLABZOQ-NSHDSACASA-N 444.336 5.149 0 50 IKAA Cc1cc(C)cc(C(=O)NC(=S)Nc2cc(-c3nc4ncccc4o3)ccc2Cl)c1 1117373 CETMQGDYDCAXMV-UHFFFAOYSA-N 436.924 5.287 0 50 IKAA CCCSc1nc2c(c(=O)n1[C@H]1CCOC(C)(C)C1)C1(CCCC1)Cc1ccccc1-2 2127033 VESAEWODFNDDAG-IBGZPJMESA-N 438.637 5.910 0 50 IKAA O=C(C[C@@H](c1ccccc1Cl)[C@H]1CCCCCCC1=O)c1c(Cl)cccc1Cl 2171713 PSMANHDZVUVACW-SJORKVTESA-N 437.794 7.543 0 50 IKAA O=C(Nc1cccc(Cl)c1)c1cc(-c2cccc(Br)c2)nc2ccccc12 2737683 AHSLCMGRZBPOOW-UHFFFAOYSA-N 437.724 6.570 0 50 IKAA O=C(Nc1ccc(CN2CCCCC2)cc1)c1ccc(COc2ccccc2Cl)cc1 2772152 GRSCTIJYEABBRZ-UHFFFAOYSA-N 434.967 6.157 0 50 IKAA O=C(Nc1ccccc1-c1nc2ccccc2s1)c1ccc(-c2cccc(Cl)c2)o1 2842925 JSDVGIUJYXRXAG-UHFFFAOYSA-N 430.916 7.129 0 50 IKAA Cc1cccc(C(C)C)c1NC(=O)c1ccccc1N(Cc1ccccc1)S(C)(=O)=O 2856827 MWPXCMINEYGSEY-UHFFFAOYSA-N 436.577 5.337 0 50 IKAA COc1ccc(Br)cc1CNC(=O)CCSCc1ccc(Cl)cc1 2944151 DSCJBVXIVCWVNT-UHFFFAOYSA-N 428.779 5.051 0 50 IKAA Cc1ccc(OCCOc2ccc(Cl)cc2/C=C2\N=C(c3ccccc3)OC2=O)cc1 2985885 JXNXYHUMDSTLAU-JWGURIENSA-N 433.891 5.451 0 50 IKAA CCOc1ccc([C@@H]2CC(=O)n3nc(C45CC6CC(CC(C6)C4)C5)nc3S2)cc1OC 8829803 HXURILCBOQNDPH-JHXAUMMHSA-N 439.581 5.031 0 50 IKAA COc1c(Cl)cc(C(=O)Nc2cc(-c3nc4ccccc4[nH]3)ccc2Cl)cc1Cl 13946364 NUEWKQKXNBURAR-UHFFFAOYSA-N 446.721 6.451 0 50 IKAA Cc1ccccc1CCN1CCC[C@H](CN(C)C(=O)/C=C/c2nc3ccccc3s2)C1 14978437 XIUUYZCYAGFKQF-QZMUEMGWSA-N 433.621 5.031 0 50 IKAA CCC[C@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3ccc(OC)c(OC)c3)=NN21 19879295 LCPAFNONMKQDRC-LAUBAEHRSA-N 431.330 5.136 0 50 IKAA O=C(O)[C@@H]1C[C@@H](Cc2ccc(F)cc2)CN1C(=O)OCC1c2ccccc2-c2ccccc21 33369284 VEXHSSPGYVPINR-CJAUYULYSA-N 445.490 5.092 0 50 IKAA C[C@@H](CCc1ccc(-c2ccccc2)cc1)CN1CCN(Cc2ccc(Cl)cc2)CC1 45068898 BHFSROXRTYADKB-QHCPKHFHSA-N 433.039 6.394 0 50 IKAA CCOC(=O)c1cnc2c(Cl)c(Cl)ccc2c1N1CCN(Cc2ccccc2)CC1 54214476 RWQJIZYNELOIRP-UHFFFAOYSA-N 444.362 5.041 0 50 IKAA O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccc(-c2nc(-c3ccccc3)nc3ccccc23)cc1 104295615 WCFYCOJUSOUJHW-LDTXMFMOSA-N 443.506 5.275 0 50 IKAA O=C(CCn1ccc2cc(Br)ccc21)N[C@@H]1CCCc2c1[nH]c1ccccc21 170622114 FWEYYMJUHHKYCJ-HXUWFJFHSA-N 436.353 5.469 0 50 IKAA Cc1csc(C(=O)Nc2ccc(CCC(F)(F)F)cc2)c1I 469080092 UZPDMHWDIJVYBE-UHFFFAOYSA-N 439.240 5.408 0 50 IKAA Cc1cc(-c2ccccc2)n(-c2ccc(C(=O)N[C@H](C)C(=O)c3ccc(F)cc3F)cc2)n1 1875327862 NOFPRNPQKUEYEH-QGZVFWFLSA-N 445.469 5.127 0 50 IKAA FC(F)(F)Oc1ccccc1-c1ccc(-c2nc(-c3ccc(Cl)cc3Cl)c[nH]2)o1 1875365137 GESVJYBUVXJEDB-UHFFFAOYSA-N 439.220 7.209 0 50 IKAA CCC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(C)c(Cl)c3)C(=O)[C@H]12 708079 UDGLRUCKYKVVIR-ZOVQAKDCSA-N 427.931 5.609 0 50 IKAA FC(F)(F)COc1nc(N2CCCCC2)nc(N(c2ccccc2)c2ccccc2)n1 771836 VGIWCQVTIHAINV-UHFFFAOYSA-N 429.446 5.273 0 50 IKAA biogenic COc1cc(-c2nc(-c3cnc4ccccc4c3)c(-c3ccccc3)[nH]2)cc(OC)c1OC 1216736 VEGVBINOVWWKHL-UHFFFAOYSA-N 437.499 5.985 0 50 IKAA O=c1c2c(nc(SCc3ccccc3)n1C1CCCC1)-c1ccccc1CC21CCCC1 1763632 IHCPZDHJNYHNGA-UHFFFAOYSA-N 442.628 6.686 0 50 IKAA biogenic CCOC(=O)C(Sc1ccc(Cl)cc1)(Sc1ccc(Cl)cc1)C(=O)OCC 2049947 SLMXGZKTOIRWEJ-UHFFFAOYSA-N 445.389 5.700 0 50 IKAA CC1=CC[C@@H]([C@@H]2Nc3ccccc3-c3nnc(SCc4ccc(C)cc4)nc3O2)CC1 2094713 DMENWUIQWGEJBB-AUSIDOKSSA-N 430.577 6.016 0 50 IKAA Fc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2cccs2)N2NC=NC2=N3)cc1 2409538 XKPWTXRMDNWYDW-NHCUHLMSSA-N 436.899 5.345 0 50 IKAA O=C(c1ccccc1)c1cc(C(=O)c2ccc(Cl)cc2)n2ccc(Cc3ccccc3)cc12 2529488 BADWXHKHPABRNQ-UHFFFAOYSA-N 449.937 6.646 0 50 IKAA O=C(COc1ccc(Cl)cc1Br)Nc1ccc(Cl)cc1C(F)(F)F 2845727 WTHMBNVZGUBEGI-UHFFFAOYSA-N 443.046 5.792 0 50 IKAA O=C(NCCc1ccccc1)c1ccccc1-c1ccccc1C(=O)NCCc1ccccc1 2933072 CRYCPDYIEOBXBV-UHFFFAOYSA-N 448.566 5.299 0 50 IKAA CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@H]4CC(=O)/C(=C\O)C[C@]4(C)[C@@H]3CC[C@@]21C 5917531 UXGWFWJQNSRBBQ-WEWYUDEPSA-N 426.685 7.895 0 50 IKAA O=C(c1ccc(F)cc1)c1ccc(-c2[nH]c(-c3ccc(F)cc3)nc2-c2ccccc2)cc1 9110843 OBDIDWLMVULBJD-UHFFFAOYSA-N 436.461 6.920 0 50 IKAA Cc1ccccc1CN1CCC(CN(Cc2cccnc2)C(=O)c2cc(C(C)C)no2)CC1 11822175 MRYNAPMEVXNHFF-UHFFFAOYSA-N 446.595 5.056 0 50 IKAA Clc1ccc(Cl)c(N2N=C(c3ccccc3)C[C@@H]2c2ccc(Br)cc2)c1 22016003 WQORBMMMNYCPCV-HXUWFJFHSA-N 446.175 7.112 0 50 IKAA Cc1ccc(-c2csc(N3N=C(c4cccs4)C[C@H]3c3ccc(Cl)cc3)n2)cc1 28064720 CTYYMQQFHFGIBF-NRFANRHFSA-N 436.005 7.189 0 50 IKAA Cn1nc(C(F)(F)F)c(/C=C2\SC(=S)N=C2O)c1SCc1ccc(Cl)cc1 28822808 CVYPRDPBCXSVBN-WDZFZDKYSA-N 449.932 5.714 0 50 IKAA in-vitro C[C@@H]1C(=O)[C@H](C)[C@@H](c2cccc(Br)c2)N[C@H]1c1cccc(Br)c1 229937296 QLAGUGWBFPPFDV-KZBLUPIWSA-N 437.175 5.439 0 50 IKAA C[C@H](N[C@H](C)Cc1ccccc1F)C12C[C@H]3C[C@@H](CC(c4ccc(Cl)cc4)(C3)C1)C2 239338882 LJKDSICXYWWLOQ-VGPIBYGMSA-N 426.019 6.926 0 50 IKAA CC(C)c1cc(C2CCCC2)nc(N2CC[C@H](C)[C@H](NC(=O)C(C)(C)CC(C)(C)C)C2)n1 1875336483 GHXOEUWVEOULTE-WMZHIEFXSA-N 442.692 6.051 0 50 IKAA CC1(C)[C@H]2CC[C@@H](C2)[C@@H]1C(=O)N[C@@]12CCC[C@@H]1N(c1cc(C3CCCCC3)ncn1)CC2 1875338379 VTZTYBUDERQFGK-RBUZAKAASA-N 436.644 5.214 0 50 IKAA CCC(C)(C)c1ccc(Oc2ccc(NC(=O)[C@@H]3Cc4ccccc4S3(=O)=O)cc2)cc1 1875343126 RMIRHIDGANECRT-DEOSSOPVSA-N 449.572 5.504 0 50 IKAA CCc1ccc(N(Cc2ccc(C)s2)C(=O)c2ccc3c(c2)nc(C)c(=O)n3CC)cc1 1875346552 HHHGMDJFANUUBC-UHFFFAOYSA-N 445.588 5.504 0 50 IKAA CC1(C)C(=O)[C@](C)(CC(=O)c2ccc(F)cc2)C(=O)O[C@H]1c1ccc(Br)cc1 720410 UHZJZPLJWGIJRO-AVRDEDQJSA-N 447.300 5.061 0 50 IKAA COc1ccc(C(=O)Nc2ccc3oc(-c4ccc(OC)c(Cl)c4)nc3c2)cc1Cl 1218612 XURXTZMKWLJKRB-UHFFFAOYSA-N 443.286 6.071 0 50 IKAA Nc1ccc(Sc2ccc(Sc3ccc(Sc4ccc(N)cc4)cc3)cc2)cc1 2023155 MLMASTURUPRQRF-UHFFFAOYSA-N 432.639 7.305 0 50 IKAA CCN(CC)c1ccc(CCO[C@@](O)(Cc2ccc(Cl)cc2)c2ccc(C)cc2)cc1 2162089 KVORXFSGFDCMRC-MHZLTWQESA-N 438.011 6.142 0 50 IKAA O=C(O)C[C@H](Cc1cccc(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 2385920 MAKZBMVPIFVGPV-SFHVURJKSA-N 435.907 5.265 0 50 IKAA in-vitro CCCSc1nnc2c(n1)O[C@@H](c1ccc(C)o1)Nc1ccc(Br)cc1-2 2823938 VCPFNYHKDIWSIB-INIZCTEOSA-N 433.331 5.208 0 50 IKAA CCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C)c(C)cc4o3)cc2)cc1 2985206 AXVMFYVOVWGZRU-UHFFFAOYSA-N 445.544 5.637 0 50 IKAA CC1(C)c2ccc(o2)C(C)(C)c2ccc(o2)C(C)(C)c2ccc(o2)C(C)(C)c2ccc1o2 4551940 CFODJVUBUNRPAQ-UHFFFAOYSA-N 432.560 7.676 0 50 IKAA O=C(CSc1nnc(-c2ccc(Cl)cc2Cl)o1)c1cc2ccccc2oc1=O 9289620 KMVNHUJZEMNDKW-UHFFFAOYSA-N 433.272 5.125 0 50 IKAA CC1=Nc2ccccc2N=C(NC(=O)Nc2cccc(Cl)c2)[C@@H]1c1ccc(Cl)cc1 9846879 AJUOIZZDFVQXBE-NRFANRHFSA-N 437.330 6.735 0 50 IKAA Cc1ccc(-c2cc(C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3c3ccccn3)[nH]n2)s1 11820140 RCMCDTWLHMHNQH-DEOSSOPVSA-N 439.544 5.111 0 50 IKAA CCOc1ccc2nc(CN3CCC[C@H](CCC(=O)Nc4ccccc4F)C3)ccc2c1 12304239 RLMLUFOTISJWDY-LJQANCHMSA-N 435.543 5.404 0 50 IKAA CCN(CC)CC[C@@]1(c2ccccc2)C(=O)N(N(C)Cc2ccc(F)cc2)c2ccccc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c1nc(-c2cccc(Cl)c2)no1)c1ccc(Cl)c(C(F)(F)F)c1 1875316333 JSBDETMAHWCQDG-UHFFFAOYSA-N 430.213 5.035 0 50 IKAA CCCc1nnc(N2C[C@H]3[C@@H](NC(=O)[C@H](c4ccccc4)[C@H](C)CC)CCC[C@H]3C2)s1 1875338392 WFSCTXQECDDOFF-KHOWPEFISA-N 440.657 5.042 0 50 IKAA O=C(N[C@@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl)c1ccncc1Cl 2325737872 RKXGAJWVJVTZNV-FQEVSTJZSA-N 433.722 5.496 0 50 IKAA CSc1nnc2c(n1)O[C@@H](c1ccc(C)c(C)c1)Nc1ccc(Br)cc1-2 683378 BUZJMNXVQWHSPZ-KRWDZBQOSA-N 429.343 5.143 0 50 IKAA Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)c1cccc(NC(=O)c2ccco2)c1 1060612 DVVPQVXREDJTPO-UHFFFAOYSA-N 436.471 5.636 0 50 IKAA Cc1ccc(-c2nnc(SCC(=O)N3CCCCC3)n2-c2ccccc2)c(Cl)c1 1125365 XKHIUAZLGPVONI-UHFFFAOYSA-N 426.973 5.001 0 50 IKAA CCOc1ccc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C)cc2)cc1 2506959 MEYOLJDCDPWWSX-UHFFFAOYSA-N 430.529 5.068 0 50 IKAA O=C(COc1ccc(Cl)cc1Cl)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 4542421 ZRWXDFSGYPPDDQ-UHFFFAOYSA-N 432.147 6.049 0 50 IKAA CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)O 8444969 ZHTXAJWWCUBDLN-HUUCEWRRSA-N 435.929 5.075 0 50 IKAA O=c1c2ccccc2nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Br)cn1 8694345 ZZBJLXKFMPUVIL-UHFFFAOYSA-N 447.119 5.517 0 50 IKAA C[C@H]1C[C@@H](C)CN(C(=O)c2cc3nc(-c4ccc(Cl)s4)cc(C(F)(F)F)n3n2)C1 17143466 PYTOSOQQQQKUPK-PHIMTYICSA-N 442.894 5.248 0 50 IKAA CC[C@H](C(=O)Nc1cccc(Cl)c1C)n1ccc(C(=O)Nc2cccc(Cl)c2C)n1 20617443 KWSHROXANVMIQW-HXUWFJFHSA-N 445.350 5.649 0 50 IKAA CN1C(=O)N(c2ccc(Cl)c(Cl)c2)[C@@H](NC(=O)Nc2ccc(Cl)cc2)C1(C)C 22203730 TWDSUPGOIPOSPD-MRXNPFEDSA-N 441.746 5.445 0 50 IKAA CC(C)[C@@](O)(Cn1cncn1)c1ccc(Oc2ccc(Cl)cc2)cc1C(F)(F)F 142875110 SIIJJFOXEOHODQ-IBGZPJMESA-N 425.838 5.286 0 50 IKAA O=C(COc1ccc2ccccc2c1Br)Nc1nnc(-c2ccccc2)s1 225065493 FLYVDUHBEOEFBS-UHFFFAOYSA-N 440.322 5.138 0 50 IKAA COc1ccc2c(ccn2CCC(=O)N[C@@H](Cc2ccccc2)c2nc3ccccc3[nH]2)c1 252490672 KYVRUPYLQROBNI-DEOSSOPVSA-N 438.531 5.017 0 50 IKAA CC(=O)O[C@@H]1C[C@@H]2[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@]3(C)CC[C@@H]2[C@]2(C)CC[C@@H]3C[C@@]312 257348541 GTIKQIIGVJEOLB-DDPHGPAVSA-N 428.701 7.649 0 50 IKAA C[C@@H](CNC(=O)C[C@@H](C)C1CCN(C(=O)OC(C)(C)C)CC1)c1nc2ccccc2s1 390832919 ACMXXXDIHBGZSY-SJORKVTESA-N 445.629 5.189 0 50 IKAA Cc1ccc(NC(=O)NC[C@H]2CCCN(C(=O)c3[nH]c4c(Cl)cccc4c3C)C2)cc1 1775986714 OUKKQRXCDSURLW-QGZVFWFLSA-N 438.959 5.112 0 50 IKAA Cc1cc(C)c2c(C)c(C(=O)NCc3ccc(Oc4ccc(Cl)c(C)c4)cc3)oc2c1 1857800842 VZIGZIAZCVBINR-UHFFFAOYSA-N 433.935 7.042 0 50 IKAA c1ccc(-c2csc3nc(-c4ccsc4)nc(NC[C@@]4(C5CC5)CCNC4)c23)cc1 1875339537 NWAYQQDQKIWUJC-XMMPIXPASA-N 432.618 5.888 0 50 IKAA COc1ccc(OCC(=O)Nc2cccc(NC(=O)c3ccc(Cl)cc3Cl)c2)cc1 1176711 MFLPZJIHZHEYBS-UHFFFAOYSA-N 445.302 5.272 0 50 IKAA CC(=O)Oc1ccccc1C(=O)Oc1ccc2c(c1)c(C(C)=O)c(C)n2-c1ccccc1 1193109 OMINYZYXYNGKGN-UHFFFAOYSA-N 427.456 5.286 0 50 IKAA CC(C)C(=O)Nc1ccc2oc(-c3cc(I)ccc3Cl)nc2c1 1208571 ZDLSENSAZHJJAW-UHFFFAOYSA-N 440.668 5.347 0 50 IKAA Cc1ccc(C(=O)N[C@H](NC(=S)Nc2cc(C)ccc2C)C(Cl)(Cl)Cl)cc1 1232106 GXNMOXXFEVZQDY-QGZVFWFLSA-N 444.815 5.025 0 50 IKAA Cc1cc(C)c2oc(-c3ccc(NC(=S)NC(=O)c4cccc(Cl)c4)cc3)nc2c1 2978444 SXTSBYNXXKTJKU-UHFFFAOYSA-N 435.936 5.892 0 50 IKAA Fc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc(F)cc2)cc1 8441566 GEUGYXBZEIABAQ-UNMCSNQZSA-N 441.275 5.970 0 50 IKAA Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)C12CC3CC(CC(C3)C1)C2 8456216 JYYBHYOMFLDCQN-UHFFFAOYSA-N 432.395 6.010 0 50 IKAA COc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)c3ccccc3SC)C2)cc1Cl 15075272 OHHBUJHPXXGBCW-INIZCTEOSA-N 447.000 5.342 0 50 IKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C)c2ccc(C(C)C)cc2)cc1 15768678 DPMWKDLZKDEZFY-UHFFFAOYSA-N 436.577 5.261 0 50 IKAA COc1ccccc1[C@H](NC(=O)Cc1ccccc1)c1c(OC(C)=O)ccc2ccccc12 22130753 QTOLOQQLFHLZQC-NDEPHWFRSA-N 439.511 5.222 0 50 IKAA CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCC(=O)c1cc2ccccc2[nH]1 95215373 KDZGHQVBEWMXHZ-HZJYTTRNSA-N 436.640 7.280 0 50 IKAA in-vitro CCOc1cccc2c1O[C@@H](c1ccc(F)c(F)c1)N1N=C(c3cccc(OC)c3)C[C@@H]21 169685704 WUCNIUYUQHBRSR-DHLKQENFSA-N 436.458 5.614 0 50 IKAA COc1ccc(C2=NN3[C@H](c4cccs4)Oc4c(Cl)cc(Cl)cc4[C@H]3C2)cc1 239439086 ZJYRRBQMBRDXAG-NQIIRXRSSA-N 431.344 6.306 0 50 IKAA COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@@H]3C[C@H](OC(C)=O)[C@@]12C 257347538 KNHGHMDIHVHLKX-AIPAYMAYSA-N 446.628 5.345 0 50 IKAA Cc1cc2c(cc1C)[C@H](N(C(=O)c1ccc(Cl)cc1C(F)(F)F)C1CC1)CCCO2 1875347047 PQFKXAPPPMWQNG-HXUWFJFHSA-N 437.889 6.494 0 50 IKAA O=C(NCC[C@@H]1CCc2ccccc2C1)NCc1cccc(Cn2cnc3ccccc32)c1 2325879380 STMAWCOLUZDQFS-NRFANRHFSA-N 438.575 5.079 0 50 IKAA O=C(Nc1ccc(Br)cc1)Nc1ccc(Cl)cc1C(=O)c1ccccc1 640629 XQACHKSVOVCHGX-UHFFFAOYSA-N 429.701 5.978 0 50 IKAA COc1cccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4s3)c2C)c1 724653 PZPAVXICZIMOOK-UHFFFAOYSA-N 433.558 5.407 0 50 IKAA COC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc3ccccc3c1)c1ccccc12 1164741 UZWHMSBULJCCSK-UHFFFAOYSA-N 445.496 5.635 0 50 IKAA Cc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1NC(=O)Cc1ccc(Cl)cc1 1839113 FEUHMJRFLBSCBU-UHFFFAOYSA-N 445.733 6.945 0 50 IKAA CCOC(=O)c1c(NC(=O)Cc2c(Cl)cccc2Cl)sc2c1CC[C@H](CC)C2 2105131 GDXAWBGPESQKBP-LBPRGKRZSA-N 440.392 5.928 0 50 IKAA COc1cc2c3c(c1)-c1c(sn(-c4cc(C)cc(C)c4)c1=S)C(C)(C)N3C(=O)C2=O 2190790 TZFSIILQZDBMRP-UHFFFAOYSA-N 436.558 5.339 0 50 IKAA CCOP(=O)(OCC)[C@H](Nc1ccc(Br)cc1)c1c[nH]c2ccccc12 2290377 METXACFDJKABQA-IBGZPJMESA-N 437.274 6.307 0 50 IKAA CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nc2sc3c(c2c1=O)CCCC3 2335995 CKQLEPSLOXCGEG-UHFFFAOYSA-N 441.622 5.211 0 50 IKAA COc1cccc(OCCCOc2ccc(/C=C3/N=C(c4ccc(F)cc4)OC3=O)cc2)c1 2822752 HLJMISKRRBMJLL-LFVJCYFKSA-N 447.462 5.027 0 50 IKAA Cc1cc(Cl)ccc1NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCC(C)C 9804738 GQLSDQXXECQOMS-NRFANRHFSA-N 427.932 5.062 0 50 IKAA biogenic COc1ccc(-c2nn(-c3ccccc3C)cc2CN(C)CCc2ccccn2)cc1F 12304587 LBIDAORFPOFIFB-UHFFFAOYSA-N 430.527 5.065 0 50 IKAA COc1ccccc1[C@@H]1CC(c2ccc(Cl)cc2)=NN1c1ccc(Cl)c(Cl)c1 13424538 IYAISIXXQHKNIN-NRFANRHFSA-N 431.750 7.011 0 50 IKAA Fc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccccc2F)N2NC=NC2=N3)cc1 13713280 VWQIASPGQISLOM-GOTSBHOMSA-N 448.860 5.422 0 50 IKAA Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CN(Cc1ccncc1)C[C@H]1CCCO1 55090230 FRSXFUUKBYJMHD-AREMUKBSSA-N 439.559 5.893 0 50 IKAA Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@]2(C)C(=O)[C@@]3(C)C(c3ccccc3)=C2c2ccccc2)cc1 100452821 ZPPGVVUUFXRXQE-QAQXJPMASA-N 447.534 5.321 0 50 IKAA CC1=NN(c2ccccc2)C(=O)[C@]12Cc1ccccc1N1CC[C@H](Cc3ccccc3)C[C@@H]12 248053097 XSQHHQMZTNHFGM-STJVVJFLSA-N 435.571 5.480 0 50 IKAA COc1cc2c(cc1OC)[C@@H]1OC(c3ccccc3)(c3ccccc3)c3ccccc3N1C2=O 252485585 GZLSOXONZXVVJC-NDEPHWFRSA-N 449.506 5.685 0 50 IKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC3 257347594 MBZYKEVPFYHDOH-DTFRCBGMSA-N 428.745 8.559 0 50 IKAA CO[C@@H]1CC[C@@]2(C)[C@@H](CC=C3[C@@H]2[C@H](O)C[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C)C1 257349907 SKYFSJBNMQKIPR-KCRLWVKXSA-N 428.701 7.036 0 50 IKAA COc1ccc([C@@H](CNC(=O)[C@H](CC(C)C)n2cccc2)c2c[nH]c3ccccc23)cc1 886025665 RODIQINRVTXUIN-BVAGGSTKSA-N 429.564 5.514 0 50 IKAA CC(C)[C@@H](NC(=O)c1cnc(OCc2ccccc2)cn1)c1ccc(C(F)(F)F)cc1 1875330423 XDRQJRAYCQGEOL-OAQYLSRUSA-N 429.442 5.202 0 50 IKAA Cc1cc(C(C)C)nc(N2CCC[C@@H]3[C@@H](NC(=O)C4CCC(C5CC5)CC4)C(C)(C)[C@@H]32)n1 1875338492 ZIDPVCQGLQERLK-NTFPXLTPSA-N 438.660 5.234 0 50 IKAA O[C@@H](CN(Cc1ccc(-c2ccccc2C(F)(F)F)o1)C1CC1)c1cccc(Cl)n1 2325870062 IAXLLNYBJUIFFB-IBGZPJMESA-N 436.861 5.712 0 50 IKAA COc1ccccc1NC(=O)c1c(NC(=O)c2csc(C)c2)sc2c1CCCC2 1009298 KLNKHDVZGURPRS-UHFFFAOYSA-N 426.563 5.510 0 50 IKAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc4ccccc34)ccc2C)c(C)c1 1072811 GFHHVRMCJJAYGQ-UHFFFAOYSA-N 444.556 5.818 0 50 IKAA COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc(Cl)cc2)cc1OC 1178220 IRBXNSBNAPTSRJ-UHFFFAOYSA-N 433.895 5.462 0 50 IKAA COc1ccccc1-c1c(C(F)(F)F)oc2cc(OCCc3ccccc3)ccc2c1=O 1769150 FTLBDTLBXGUBKB-UHFFFAOYSA-N 440.417 6.109 0 50 IKAA CCOC(=O)c1cc(Oc2ncnc3sc(-c4ccccc4)cc23)cc(C(=O)OCC)c1 1896167 RJCUEYQWVGGWMX-UHFFFAOYSA-N 448.500 5.504 0 50 IKAA O=C(CCC(=O)OCC(=O)c1ccc(Cl)cc1)Nc1ccc(Oc2ccccc2)cc1 2079093 QGOAKEUNMGEGER-UHFFFAOYSA-N 437.879 5.277 0 50 IKAA aggregator O=C(c1cccc(C(=O)c2ccc3c4c(cccc24)CC3)c1)c1ccc2c3c(cccc13)CC2 2819976 WDLGWOKQHLIMQS-UHFFFAOYSA-N 438.526 6.652 0 50 IKAA NC(=O)c1c(-c2ccc(Cl)cc2Cl)csc1NC(=O)c1ccccc1Cl 2872673 WLTWNYAZQZJNJH-UHFFFAOYSA-N 425.724 5.727 0 50 IKAA COc1ccccc1[C@@H]1CCN(Cc2ccc3nccnc3c2)c2ccc(C)cc2S1 12247655 KHFALMCEUXGZBP-VWLOTQADSA-N 427.573 6.191 0 50 IKAA Cc1ccc([C@H]2NC(=O)c3sc4nc(C(F)(F)F)cc(-c5cccs5)c4c3N2)cc1 19643364 TVCWYCZZASNAFW-GOSISDBHSA-N 445.491 6.206 0 50 IKAA COC(=O)c1c(NC(=O)[C@@H]2CC(C)=C(C)C[C@H]2C(=O)O)sc(C)c1-c1ccc(F)cc1 19643452 KCBNWMDCHQKKHY-IAGOWNOFSA-N 445.512 5.035 0 50 IKAA CC1(C)CC[C@]2(C)CC[C@]3(C)C(=C2C1)CC[C@@H]1[C@@]2(C)CC[C@H](O)C(C)(C)[C@@H]2CC[C@]13C 33831761 JOCIRBSYAYKMEF-YDPPSCFKSA-N 426.729 8.313 0 50 IKAA biogenic,in-vitro O=C1[C@H](Oc2ccccc2)[C@]2(c3ccccc3)C[C@H](c3ccccc3)Sc3ccccc3N12 229940635 QRYJUSMKRBSNCZ-IUAQSZDVSA-N 449.575 6.613 0 50 IKAA O=C(Nc1cccc(-c2noc(C(F)F)n2)c1)c1occc1CSc1ccccc1 242305023 YUCDHCIMYRHPIO-UHFFFAOYSA-N 427.432 5.812 0 50 IKAA O=C(Nc1ccc(Cl)cc1Cl)N1CCSC[C@@H]1c1cccc(C(F)(F)F)c1 1875305338 AGPYYLMRPPAMSC-MRXNPFEDSA-N 435.298 6.334 0 50 IKAA Cc1ccc(-c2csc(NC(=O)Cc3csc4nc(-c5ccccc5)cn34)n2)cc1 1875390635 XERQWPOBWAWZNF-UHFFFAOYSA-N 430.558 5.676 0 50 IKAA O=C(NC1CCCC1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Cl)c(Cl)c1)N2 674664 SEYULWWBUUIQEV-HOCLYGCPSA-N 447.288 5.523 0 50 IKAA CCOC(=O)c1c(NC(=O)COc2ccccc2)sc2c1CCCCCCCCCC2 2089698 JVTUTSLBXPQEMH-UHFFFAOYSA-N 443.609 6.162 0 50 IKAA O=C(Nc1ccccc1)Nc1nnc(-c2ccccc2SCc2ccccc2F)s1 2252577 SKPZLKZHJHQZJJ-UHFFFAOYSA-N 436.537 6.281 0 50 IKAA O=C(CSc1nnc(-c2cccc(Cl)c2)n1-c1ccccc1)c1ccc(Cl)cc1 2531698 FOEULZOPRKULTD-UHFFFAOYSA-N 440.355 6.216 0 50 IKAA O=C(Nc1ccccc1C(F)(F)F)c1sc2cc(Br)ccc2c1Cl 2814494 ZTUAQHWEEUCZNI-UHFFFAOYSA-N 434.664 6.588 0 50 IKAA CCCC[C@@H](C(=O)OCC)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O 2995012 AJXXSRBEEFEXFV-ZETCQYMHSA-N 427.111 5.018 0 50 IKAA CCn1c(SCC(=O)N(C2CCCCC2)C2CCCCC2)nnc1-c1ccccc1C 9305017 RTNNWNPXHNEPJP-UHFFFAOYSA-N 440.657 5.860 0 50 IKAA CC[C@H](NC(=O)c1csc2nc(-c3ccc(C(F)(F)F)cc3)cn12)c1ccncc1 11818907 IROFBZQZUGRZOA-INIZCTEOSA-N 430.455 5.358 0 50 IKAA Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CN1CCC(c2nc3ccccc3[nH]2)CC1 11935335 UXFASUZTEURKDV-UHFFFAOYSA-N 440.469 5.925 0 50 IKAA Cc1nn(C(C)C)c2nc(C3CC3)cc(C(=O)Nc3ccc(Cn4cc(Cl)cn4)cc3)c12 13961448 QMPCBBDCJBZULD-UHFFFAOYSA-N 448.958 5.349 0 50 IKAA CCOc1ccc(/C=C/c2nc3ccccc3c(=O)n2CCc2ccccc2)cc1OC 16393570 LKHQHKVKPFSBBG-JQIJEIRASA-N 426.516 5.217 0 50 IKAA CSCCNC(=O)c1sc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)c2c1N 16425888 MIOIKXVHFOTZOV-UHFFFAOYSA-N 445.919 5.311 0 50 IKAA Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CN1CCC([C@H](O)c2ccccn2)CC1 19147427 NWRTZBYKDZKCLG-NRFANRHFSA-N 431.458 5.009 0 50 IKAA COc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2cccn2-c2ncccn2)cc1C 20454998 UJCIPDXIDCSKPT-MHZLTWQESA-N 449.558 5.213 0 50 IKAA Clc1cc(Br)c(Cl)c(Br)c1I 65356434 NLMZCDYJTQZBDN-UHFFFAOYSA-N 430.692 5.123 0 50 IKAA O=C(O)C12C[C@H]3C[C@@H](C1)CC(c1ccc(C45C[C@H]6C[C@@H](CC(C(=O)O)(C6)C4)C5)cc1)(C3)C2 100471790 SEBFRJUCYLOQKF-QFNBOPNQSA-N 434.576 5.532 0 50 IKAA in-vitro CCCCC[C@@H]1[C@H](c2ccccc2)N(C)[C@@H](c2ccccc2)C[C@]1(O)c1ccccc1OC 245231688 INXGAHHQCIHNOR-BETQZWDCSA-N 443.631 6.897 0 50 IKAA CCC1(CC)C(=O)CC[C@@]2(C)C1=CC[C@H]1[C@H]2CC[C@]2(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]12 257349408 NYYBWRGTXVHQCX-GHDVIRKASA-N 440.756 9.013 0 50 IKAA Cc1ccc(C(=O)Nc2cccc(-c3cn4cc(C(F)(F)F)cc(Cl)c4n3)c2)cc1 263639735 GPIHGEFNYBGAHL-UHFFFAOYSA-N 429.829 6.234 0 50 IKAA Cc1ccc(NC(=O)N[C@H](c2ccccc2)[C@H]2C[C@H]2c2ccccc2Br)cc1 1875318135 NHMWHGZIZBLPBF-QNWVGRARSA-N 435.365 6.424 0 50 IKAA CC[C@@H](C)c1ccc(NC(=O)CN(C)[C@H](C)c2ccc(-n3cnc4ccccc43)cc2)cc1 2325875407 QRFHFJGMKHTLTN-NHCUHLMSSA-N 440.591 6.171 0 50 IKAA CCOc1cc([C@H]2CC(=O)Nc3c2ccc2ccccc32)cc(Br)c1OC 812924 ZCFQUXYQGATNJI-QGZVFWFLSA-N 426.310 5.484 0 50 IKAA O=C(Cn1cnc2scc(-c3ccccc3)c2c1=O)Nc1cc(Cl)cc(Cl)c1 935966 VPQRLBLROAFLSB-UHFFFAOYSA-N 430.316 5.071 0 50 IKAA COc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(C)c(C)c3)c3ccccc3n2)cc1 990947 MPJZRLDPVRIUTH-UHFFFAOYSA-N 425.484 5.567 0 50 IKAA CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)Nc2cccc(Cl)c2)cc1 1003818 BLPNQRQIRMZGNI-UHFFFAOYSA-N 429.929 5.199 0 50 IKAA COc1ccc(-c2nnc(SCc3nnc(-c4ccccc4)o3)n2-c2ccccc2)cc1 1094725 OTRVAKSISOIZBM-UHFFFAOYSA-N 441.516 5.285 0 50 IKAA COc1ccc(OC)c([C@H](C)NC(=S)Nc2ccc(Br)cc2Cl)c1 1118428 ROSBPYQICSRKSV-JTQLQIEISA-N 429.767 5.167 0 50 IKAA CC(C)Oc1ccc(N2C[C@H](C(=O)Nc3cc(C(F)(F)F)ccc3Cl)CC2=O)cc1 1127823 XHYPXLHESCJRFS-CYBMUJFWSA-N 440.849 5.138 0 50 IKAA CCCc1sc(N(C(=O)CC)c2ccc(OC)cc2OC)nc1-c1ccc(Cl)cc1 1141269 NTMPXYNKAVPVHK-UHFFFAOYSA-N 444.984 6.508 0 50 IKAA COc1cccc([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)c1 1168582 LWHOLWPETKAFKT-QFIPXVFZSA-N 428.517 5.343 0 50 IKAA CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nc2sc(C)c(C)c2c1=O 2447003 OSQMUGNLGHSDEL-UHFFFAOYSA-N 442.393 5.132 0 50 IKAA CC(=O)c1ccc(NC(=O)Nc2nn(Cc3ccc(Cl)cc3Cl)cc2Cl)cc1 2856076 QNJQAPDUCYPWLV-UHFFFAOYSA-N 437.714 5.738 0 50 IKAA O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1sc2cc(Cl)ccc2c1Cl 2861332 ZIRTXCDNTOPQHT-UHFFFAOYSA-N 441.767 5.950 0 50 IKAA O=C(Cc1ccccc1)N[C@@H](Oc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl 3018968 IGPJFBJOAHFODE-HNNXBMFYSA-N 427.542 5.427 0 50 IKAA O=C(C[C@H](c1cccc(Cl)c1)[C@@H]1CCCCCCC1=O)c1ccccc1Br 4531638 PUUUZEBCVYVNKE-AZUAARDMSA-N 447.800 6.999 0 50 IKAA CC(C)c1cc(Br)ccc1NC(=O)CSc1nc(Cc2ccccc2)n[nH]1 6238775 XAMCFNZGBNLJFD-UHFFFAOYSA-N 445.386 5.012 0 50 IKAA COc1cccc(CN2CC[C@@H](N(CCc3ccccc3)Cc3ccccc3)CCC2=O)c1 12149396 CHQOVTKHWFAOHB-MHZLTWQESA-N 442.603 5.321 0 50 IKAA Cc1cc(F)ccc1NC(=O)CC[C@@H]1CCCN(C(=O)CCc2cccc(Cl)c2)C1 12572162 FFEYUTZXCFUFPD-IBGZPJMESA-N 430.951 5.378 0 50 IKAA Cc1ccsc1C(=O)N1CCC(CCC(=O)NCc2cccc(C(F)(F)F)c2)CC1 12748101 RWZYBUFELLIGTI-UHFFFAOYSA-N 438.515 5.024 0 50 IKAA CSc1ccc2cc(CNCC3(C)COC3)c(OCc3ccccc3Cl)nc2c1 14882873 YETOABMTYJYWRA-UHFFFAOYSA-N 428.985 5.315 0 50 IKAA CC1(C)CC(=O)[C@@H]2[C@H](C1)Nc1ccc3ncccc3c1[C@@H]2c1ccc(Br)cc1 15319074 UNOUMYXBWDDTAL-RRPUWOKSSA-N 435.365 5.929 0 50 IKAA Cc1ccc2c(c1)c1c3n2CCN(C[C@@H](O)c2ccc(Br)cc2)[C@H]3CCC1 19703245 ZMUNWOYASSHYBX-FCHUYYIVSA-N 425.370 5.139 0 50 IKAA biogenic COc1ccc(C(=O)CSc2nc(-c3ccccc3)cnc2-c2ccccc2Cl)cc1 25579860 DQGPTVCDJKGQCB-UHFFFAOYSA-N 446.959 6.448 0 50 IKAA FC(F)(F)c1cccc(N2CCN(Cc3cccc(OCc4ccccc4)c3)CC2)c1 55292359 GDVFEWCMCDJEHN-UHFFFAOYSA-N 426.482 5.607 0 50 IKAA CCCC[Sn](CCCC)(CCCC)OC(=O)c1ccccc1O 169808125 ZSMRBQSZBQBLKB-UHFFFAOYSA-M 427.173 5.895 0 50 IKAA CCc1ccc(C2=NN3[C@H](c4cccs4)Oc4ccc(Br)cc4[C@H]3C2)cc1 252020928 YLCOTQZXGPXGPW-KNQAVFIVSA-N 439.378 6.315 0 50 IKAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C=C[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257347943 ZUXCJTMUJNGXDG-SIEAIUEMSA-N 430.629 5.942 0 50 IKAA CCOc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2ccc(C)cc2)cc1F 1775965177 JCAKUWLAYMUIHC-UHFFFAOYSA-N 429.495 5.316 0 50 IKAA Cc1ccc(-c2cc(C(=O)Nc3cccc(-c4nc5ccccc5s4)c3)no2)cc1C 1857800823 UMYUWAUEJPTXOV-UHFFFAOYSA-N 425.513 6.487 0 50 IKAA Cc1cc(-c2ccccc2)n(-c2ccc(C(=O)N[C@@H](C)C(=O)c3ccc(F)cc3F)cc2)n1 1875327861 NOFPRNPQKUEYEH-KRWDZBQOSA-N 445.469 5.127 0 50 IKAA Cc1ccc2oc(-c3ccc(NC(=O)N(CC(=O)O)C4CCCCC4)c(F)c3)nc2c1 1875344402 JPIZKIFYIGZSEI-UHFFFAOYSA-N 425.460 5.194 0 50 IKAA O=C1N(c2ccccc2)[C@@H](c2ccccc2)N2C(=O)N(c3ccccc3)[C@@H](c3ccccc3)N12 641959 CDDNERAIBZNHJN-CLJLJLNGSA-N 446.510 6.183 0 50 IKAA O=C(NC(=S)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1Br 678922 ADWPXEMTOHBVAZ-UHFFFAOYSA-N 437.668 5.248 0 50 IKAA Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4cc5ccccc5o4)cc3)sc2c1 1178671 QWNOEMYCPIDJCS-UHFFFAOYSA-N 443.553 6.145 0 50 IKAA Cc1ccc(NC2=NC(=O)C[C@@H](C(=O)Nc3ccc(Oc4ccccc4)cc3)S2)cc1 1294844 KBRGELCXZJDPIE-NRFANRHFSA-N 431.517 5.226 0 50 IKAA Cc1ccc(C(=O)N[C@H](Nc2cccc(Cl)c2Cl)C(Cl)(Cl)Cl)cc1 2054622 MVKCPLBYZVXTRU-HNNXBMFYSA-N 426.558 5.840 0 50 IKAA CCc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(Cl)cc3)c3cc(C)ccc3n2)cc1 2079082 WKPQJPHPGLCPJZ-UHFFFAOYSA-N 443.930 6.466 0 50 IKAA COc1ccc(-c2cc(=O)oc3cc(OCc4cc(OC)c(OC)c(OC)c4)ccc23)cc1 2126727 SWWXNAIQGWZDJD-UHFFFAOYSA-N 448.471 5.073 0 50 IKAA biogenic O=C(NC(=S)Nc1ccc(-c2nc3ccccc3s2)cc1)c1cc2ccccc2o1 2319918 GAWQUHAQUNYXDW-UHFFFAOYSA-N 429.526 5.836 0 50 IKAA CSc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(F)cc2)N2NC=NC2=N3)cc1 2449673 ZENKZVGSUOSJJW-DNQXCXABSA-N 442.519 5.352 0 50 IKAA COC(=O)c1c(NC(=O)c2c(-c3ccccc3Cl)noc2C)sc2c1CCCC2 2741564 WKENLFMEODEKRK-UHFFFAOYSA-N 430.913 5.283 0 50 IKAA CC(C)(C)c1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccccc2)cc1 2859725 ZKAHPCFTTCSFDH-DEOSSOPVSA-N 441.502 5.975 0 50 IKAA CCc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2SCC(=O)N2Cc2ccco2)cc1 3215412 GGSRDMBNLGROGN-VWLOTQADSA-N 429.545 5.469 0 50 IKAA O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1c1ccc2c(c1)oc1ccccc12 8826511 BJEMYNBCKODLSS-PAIGMYNKSA-N 441.486 5.983 0 50 IKAA CSc1ccc(NC(=O)[C@@H]2CC23CCN(Cc2coc4ccc(C)cc4c2=O)CC3)cc1 11995688 BPMQOTBJAYMKEV-QFIPXVFZSA-N 448.588 5.064 0 50 IKAA c1ccc(-n2cc(CN3CCCC[C@H]3c3nccs3)c(-c3ccc4c(c3)OCO4)n2)cc1 14970179 DZZMWABRVAOLHO-NRFANRHFSA-N 444.560 5.452 0 50 IKAA O=C(C1CCC1)N1CCOc2c(cc(-c3cccs3)cc2O[C@H]2CCc3ccccc32)C1 14988587 NANDBRRULJIZCZ-QHCPKHFHSA-N 445.584 6.003 0 50 IKAA Cc1nc(NCc2cccn2-c2nccs2)sc1-c1ccn(Cc2ccsc2)n1 15006625 CWGSTBOUEVQVHM-UHFFFAOYSA-N 438.607 5.284 0 50 IKAA O=C(CCc1ccccc1)Nc1nnc(SCC(=O)c2ccc3ccccc3c2)s1 16994338 KSUMBAVMKINOQK-UHFFFAOYSA-N 433.558 5.238 0 50 IKAA CCc1c(C)sc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)c1C(=O)Nc1cccc(Cl)c1 19645447 LLVBRURBXHIBMA-SJORKVTESA-N 446.956 5.130 0 50 IKAA Clc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2cccc(Cl)c2)cc1 33926510 JWPFNQGFLLGXRP-UNMCSNQZSA-N 429.734 6.889 0 50 IKAA Cc1cccc(NC(=O)Nc2ccc(Nc3ccc(-n4nc(C)c(C)c4C)nn3)cc2)c1 72115989 BTKPVDGWZCQXEI-UHFFFAOYSA-N 427.512 5.284 0 50 IKAA CCCCCCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)/C(=C/c3cnn(C)c3)C[C@H]12 230138196 IBNFQZMCZXLXIE-PKRYRCNMSA-N 448.651 6.290 0 50 IKAA O=C(Nc1sc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)c1cccc2ccccc12 2050025124 UTBYUHGXNBHYRY-UHFFFAOYSA-N 442.490 7.161 0 50 IKAA Cc1ccc([C@H](CC(=O)NCC2(c3ccccc3)CCOCC2)c2ccccc2)c(O)c1 781880 QKTPJHIBFMDTDH-RUZDIDTESA-N 429.560 5.087 0 50 IKAA O=C(Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1)c1ccc2c(c1)OCO2 809591 ULRKXPIQRYIOAX-UHFFFAOYSA-N 429.259 5.227 0 50 IKAA CC(=O)c1c(C(C)=O)c(C)n(-c2nc(-c3ccc(Br)cc3)c(C)s2)c1C 1110114 VZWFXOMJNARCDK-UHFFFAOYSA-N 431.355 5.694 0 50 IKAA Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(OCc3ccccc3)cc1)SCC(=O)N2 1142589 WLCTWGQCBPAZPJ-RUZDIDTESA-N 441.556 5.534 0 50 IKAA COc1ccc(-c2nc3ccccc3n2CC(=O)N(c2ccccc2)C(C)C)cc1OC 1473076 UOTKOSPWRPBAHG-UHFFFAOYSA-N 429.520 5.162 0 50 IKAA Cc1ccc(N2C(=O)[C@H]3C(c4ccccc4)(c4ccccc4)[C@@]3(c3ccccc3)C2=O)cc1 2177293 MHIKHQCDLHOZJB-FREGXXQWSA-N 429.519 5.422 0 50 IKAA Cc1nn(C(C)(C)C)c(OC(=O)c2ccc(Br)o2)c1Sc1ccccc1 2718549 XAFSNMGPXHHNNV-UHFFFAOYSA-N 435.343 5.672 0 50 IKAA COc1c(Cl)cc(C(=O)Nc2cc(-c3nc4cccnc4o3)ccc2C)cc1Cl 2978540 XSRLXBYRLIQWMT-UHFFFAOYSA-N 428.275 5.766 0 50 IKAA COc1ccc(/C=C(/NC(=O)c2ccc(C(C)(C)C)cc2)C(=O)Nc2ccccc2)cc1 2995044 APYLFHORYBXBKZ-HKOYGPOVSA-N 428.532 5.402 0 50 IKAA CCc1sc(NC(=O)COc2cc(C)ccc2Cl)c(C(=O)OC)c1-c1ccccc1 5949899 JRRUJJUNFFHNBL-UHFFFAOYSA-N 443.952 5.743 0 50 IKAA Cc1ccc(-n2c(=O)c3c4c(sc3n(Cc3cccc(Cl)c3)c2=O)CCC4)cc1C 8591859 ORHBRFMPQSOFSJ-UHFFFAOYSA-N 436.964 5.021 0 50 IKAA CC(=O)c1cccc(CN2CCC[C@@H](CCC(=O)Nc3ccc(C(F)(F)F)cc3)C2)c1 12094274 RLVBCFXDOAUZOR-SFHVURJKSA-N 432.486 5.539 0 50 IKAA Cc1ncc(-c2ccc(F)cc2)c([C@H]2CCCN(C(=O)c3ccc(C(F)(F)F)cc3)C2)n1 12451392 ZSNBBSNMUWNOPD-SFHVURJKSA-N 443.444 5.630 0 50 IKAA CCO[C@H](c1ccccc1)c1ccc2c(c1)CN(C(=O)c1ccc3[nH]ccc3c1)CCO2 14882479 RDONVUFCOCIOKE-AREMUKBSSA-N 426.516 5.329 0 50 IKAA O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nnc(CSCc2ccccc2)s1 18120622 LBTWJBNKPMLEBI-UHFFFAOYSA-N 425.366 5.922 0 50 IKAA N=c1n(CCCOc2ccc(Br)cc2)c2ccccc2n1Cc1ccccc1 19900342 PSYVTLTTXOCILS-UHFFFAOYSA-N 436.353 5.202 0 50 IKAA Clc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3C2CCCCC2)cc1 25869011 TUUJJXLBOOVUJA-RBBKRZOGSA-N 445.788 6.552 0 50 IKAA Fc1ccccc1[C@@H]1Cn2cnc(-c3nc(-c4ccc(C(F)(F)F)cc4)no3)c2CO1 263619493 YXHWRYHLCUXYKG-KRWDZBQOSA-N 430.361 5.030 0 50 IKAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CCSC[C@@H](C)C3)c12 489519634 HSJXGPVCBNTXGE-LBPRGKRZSA-N 435.471 5.042 0 50 IKAA CC(C)c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)CNC(=O)c1ccc2c(c1)OCO2 888090491 CODFBNHRKLVRJY-RZDMPUFOSA-N 433.592 5.979 0 50 IKAA CCC(C)(C)[C@@H]1CCc2nc(O)c(-c3noc(CCCOC4CCC(C)CC4)n3)cc2C1 1875357688 RJHQHDMVFOOUJJ-SKINQDTJSA-N 441.616 5.906 0 50 IKAA CC[C@@H](C(=O)NCc1cccc(CNC(=O)[C@H](CC)c2ccccc2)c1)c1ccccc1 656260 BUNQATLBDRXHJI-CLJLJLNGSA-N 428.576 5.307 0 50 IKAA COc1ccc(-c2nc(NC(=O)c3ccc(Br)cc3)sc2C)cc1OC 1184059 JDSCKSAWCRNUDF-UHFFFAOYSA-N 433.327 5.151 0 50 IKAA CCOC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1 1196496 FIDJYCFGOCOELZ-UHFFFAOYSA-N 429.451 5.107 0 50 IKAA O=C(Nc1cccc2ccccc12)c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12 2082045 LBMFIDNDNCJIOX-UHFFFAOYSA-N 443.333 7.614 0 50 IKAA CCOc1ccc2nc(NS(=O)(=O)c3cc(Cl)c(Cl)cc3Cl)sc2c1 2849261 PZWNHMFQOZECCY-UHFFFAOYSA-N 437.757 5.456 0 50 IKAA Nc1cc(S(=O)(=O)c2ccc(Nc3ccccc3)c(N)c2)ccc1Nc1ccccc1 3154786 IFLSSTYXIOPUOW-UHFFFAOYSA-N 430.533 5.171 0 50 IKAA Cc1nc(C)c(C(=O)N(CC2CCN(CCc3ccccc3C)CC2)C2CCCC2)s1 12199154 JPVJMFYOCMUMRG-UHFFFAOYSA-N 439.669 5.408 0 50 IKAA O=C(Nc1ccccc1Br)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 13745402 DQTVZMGQDRITGC-UHFFFAOYSA-N 443.172 5.106 0 50 IKAA COc1cc([C@@H]2CCN(Cc3cccc(F)c3)c3ccccc3S2)cc(OC)c1OC 15003416 DRJWIYKKRSUFPK-QHCPKHFHSA-N 439.552 6.095 0 50 IKAA O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(F)cc3)N2C(=S)N1C1CCCCC1 16030359 BMOWXGLDTLRSMW-GGAORHGYSA-N 433.552 5.083 0 50 IKAA biogenic CCCc1ccc(-c2c(C)sc(NC(=O)[C@@H]3CC=CC[C@H]3C(=O)O)c2C(=O)OC)cc1 19634488 XVCLRGCYQFMTNA-QZTJIDSGSA-N 441.549 5.068 0 50 IKAA Cc1ccc(Cn2c(=N)n(C[C@@H](O)c3ccc(Cl)c(Cl)c3)c3ccccc32)cc1 19707462 LQYDYWMFFKKSFD-JOCHJYFZSA-N 426.347 5.319 0 50 IKAA Fc1ccc(-c2cn[nH]c2[C@H]2CCCN(Cc3cc4c(cc3Cl)OCO4)C2)c(F)c1 19838970 NSGANBICGBUAJI-ZDUSSCGKSA-N 431.870 5.117 0 50 IKAA CC1(C)CC(O)=C[C@@]2(C1)Oc1ccc(Br)cc1[C@H]1CC(c3ccco3)=NN12 100720635 UYTFVWTXOWFVPB-UTKZUKDTSA-N 429.314 5.544 0 50 IKAA CCCC[Sn](CCCC)(CCCC)c1ccc2ccc(=O)oc2c1 170009734 DYZNRWPXRIFIGW-UHFFFAOYSA-N 435.196 5.849 0 50 IKAA CCCCCC[C@]1(O)[C@@H](C)[C@H](c2ccc(Cl)cc2)N[C@@H](c2ccc(Cl)cc2)[C@H]1C 245310380 IOJSASXMHFMQDT-MRMVSFONSA-N 434.451 7.353 0 50 IKAA CCCC[C@@H](C(=O)N[C@H]1CCCCC12CCN(c1nc3cc(C)ccc3o1)CC2)C(C)C 1875337341 XLGZIMAQGFPJSN-QPPBQGQZSA-N 439.644 6.244 0 50 IKAA O=C(NCc1ccccc1)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl 1013674 COTKTIGXVQDBSX-UHFFFAOYSA-N 436.846 5.060 0 50 IKAA COc1ccc(-c2nc3cc(NC(=O)c4cc(Cl)cc(Cl)c4OC)ccc3o2)cc1 1064560 IDRCNOQKIJPSHO-UHFFFAOYSA-N 443.286 6.071 0 50 IKAA CC(C)Oc1ccc(N2C[C@@H](C(=O)Nc3cc(C(F)(F)F)ccc3Cl)CC2=O)cc1 1127821 XHYPXLHESCJRFS-ZDUSSCGKSA-N 440.849 5.138 0 50 IKAA Cc1ccc(C(C)C)c(OCC(=O)Nc2cc(-c3nc4ncccc4o3)ccc2Cl)c1 1171167 NCBREXXQWRRVSO-UHFFFAOYSA-N 435.911 5.993 0 50 IKAA Cc1cccc(NC(=O)/C(=C/c2ccc(Br)cc2)NC(=O)c2ccccc2)c1 1228516 FXLKYFJFCVVWNF-QNGOZBTKSA-N 435.321 5.167 0 50 IKAA O=C(N[C@H](Nc1cccc(C(F)(F)F)c1)C(Cl)(Cl)Cl)c1ccc(Cl)cc1 2054666 SFDKCUYQCDHRET-AWEZNQCLSA-N 446.083 5.897 0 50 IKAA Cc1sc2nc(SCc3cccc(C(F)(F)F)c3)n(-c3ccccc3)c(=O)c2c1C 2999128 VOYZNRMHLGQPQV-UHFFFAOYSA-N 446.519 6.375 0 50 IKAA O=C(Oc1ccc2c(=O)c(Oc3ccc(-c4ccccc4)cc3)coc2c1)[C@H]1CCCO1 4290428 KTAVDHSUWDRJKY-JOCHJYFZSA-N 428.440 5.337 0 50 IKAA Cc1ccc([C@H](CC(=O)c2cccc(Br)c2)[C@H]2CCCCCCC2=O)cc1 4531624 JCWYRGIMQCPZNY-YADHBBJMSA-N 427.382 6.654 0 50 IKAA CCOc1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 6601509 FZRVRLNSLVYLIC-LADGPHEKSA-N 439.342 6.634 0 50 IKAA COCc1ccc(C(=O)N2CCC[C@@H](C(=O)c3ccc(Oc4ccccc4)cc3)C2)s1 11753964 YQGWKOYHQJDPRD-LJQANCHMSA-N 435.545 5.422 0 50 IKAA Cn1cc(CN2CCCN(C(=O)c3ccco3)CC2)c(-c2ccc(C3CCCCC3)cc2)n1 11817976 ZJJLWCHSSIXXJP-UHFFFAOYSA-N 446.595 5.076 0 50 IKAA Cn1c(SCc2ccncc2)nnc1C1CCN(Cc2cc3ccccc3s2)CC1 11911517 NZYLXWJMYDUAIN-UHFFFAOYSA-N 435.622 5.097 0 50 IKAA Cc1nc(CC(=O)N(Cc2cccc(OCc3ccc(F)cc3)c2)C2CCCC2)cs1 12052036 OPDFYJMTKLLQTF-UHFFFAOYSA-N 438.568 5.684 0 50 IKAA Cc1ncsc1CCC(=O)N1CCC[C@@H](C(=O)c2ccc(Oc3ccccc3)cc2)C1 12191884 CQCUMYPSWYMXLR-HXUWFJFHSA-N 434.561 5.298 0 50 IKAA COc1ccccc1[C@@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccccc3)=NN12 13381991 MIPNVFAJZXAGSV-OFNKIYASSA-N 435.321 5.700 0 50 IKAA CC(=O)c1ccccc1C(=O)N1CCC[C@@H](C(=O)c2ccc(-c3ccccc3)c(F)c2)C1 14948316 RNSDNIGSVWNZGV-OAQYLSRUSA-N 429.491 5.430 0 50 IKAA CCOc1cc(/C=C/c2ccc3cccc(OC(C)=O)c3n2)ccc1OCc1ccccc1 15016710 ROMWZMHATIXYTA-NTCAYCPXSA-N 439.511 6.308 0 50 IKAA CC(=O)c1ccc(N2CCN(Cc3nc(-c4ccc(C(F)(F)F)cc4)oc3C)CC2)cc1 15064509 HDQHIFRTYTUWLC-UHFFFAOYSA-N 443.469 5.194 0 50 IKAA CCOC(=O)c1ccc(NC(=O)c2ccccc2-c2nc(-c3cccc(C)c3)no2)cc1 16474670 UKYVQNSWVMKFRT-UHFFFAOYSA-N 427.460 5.141 0 50 IKAA CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl 114545220 BURHGPHDEVGCEZ-KJGLQBJMSA-N 446.909 6.822 0 50 IKAA investigational CCOc1ccc(C2=NN3[C@@H](C2)c2cccc(OCC)c2O[C@H]3c2cccc(Cl)c2)cc1 245318969 YJZAGXVKNCQZCB-OZXSUGGESA-N 448.950 6.380 0 50 IKAA CN(C)c1cccc(C2=NN(C(=S)NCc3ccccc3)[C@H](c3ccccc3Cl)C2)c1 253426676 IDNYFUJZODAJFV-DEOSSOPVSA-N 449.023 5.632 0 50 IKAA CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc2c(c1)CCNC2=O 1875274205 SVXCYTHKGZFZON-UHFFFAOYSA-N 430.508 5.101 0 50 IKAA CC(C)Cn1ccc2cc(NC(=O)c3cc4ccc(Br)cc4c(O)n3)ccc21 1875335821 IKKHEWKGRIWYTI-UHFFFAOYSA-N 438.325 5.566 0 50 IKAA Cc1cc(N[C@H](C[C@H]2CCCN(C(=O)[C@H](C)CC3CCCCC3)C2)C2CCCC2)ncn1 1875337254 UYIAFBPZPGTYJM-QFZRFWILSA-N 440.676 5.991 0 50 IKAA CCOc1ccc(C2=Cc3cc(OC)c(OC)cc3[C@@H](C(Cl)(Cl)Cl)O2)cc1 838860 FCBORSFOJOYKLE-IBGZPJMESA-N 429.727 6.042 0 50 IKAA biogenic COc1cc(C(=O)Nc2ccc3oc(-c4ccccc4Cl)nc3c2)cc(OC)c1OC 1101546 AUDCPRZCCGPKAV-UHFFFAOYSA-N 438.867 5.426 0 50 IKAA Cc1ccc(NC(=O)CSc2nnc(-c3cccs3)n2-c2ccc(C)cc2C)cc1 1150855 XUDOKAVVCCTCNX-UHFFFAOYSA-N 434.590 5.652 0 50 IKAA Cc1ccc(OCC(=O)Nc2ccc3oc(-c4ccccc4Br)nc3c2)cc1 1153514 XKWZOOQMGJMCEN-UHFFFAOYSA-N 437.293 5.583 0 50 IKAA Cc1ccc(-c2cc(C(=O)N3c4cc(C)nn4[C@@H](C(F)(F)F)C[C@@H]3C3CC3)no2)cc1 2803124 DEVVYPUJCJRHBP-IEBWSBKVSA-N 430.430 5.087 0 50 IKAA O=C(O)c1ccc(-n2c(/C=C/c3cccc(Br)c3)nc3ccccc3c2=O)cc1 8837962 YVTNGBWPRTWZQK-MDWZMJQESA-N 447.288 5.017 0 50 IKAA CSc1ccc2cc(CNCc3nonc3C)c(OCc3ccccc3Cl)nc2c1 14883867 RJFLRBFEFXGBSC-UHFFFAOYSA-N 440.956 5.170 0 50 IKAA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(Cl)cc2)C(=O)N1c1ccc(Cl)cc1 135878875 LQJFIUWHNSEFRA-PCCBWWKXSA-N 439.298 5.045 0 50 IKAA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=C[C@H](O)[C@]4(O)C[C@@H](O)CC[C@@]4(C)[C@H]3CC[C@@]21C 257348016 ARXHRTZAVQOQEU-COSFCVLVSA-N 430.673 5.496 0 50 IKAA CC1(C)[C@H]2CC[C@@H](C2)[C@@H]1C(=O)N[C@]12CCC[C@H]1N(c1cc(C3CCCCC3)ncn1)CC2 1875338380 VTZTYBUDERQFGK-YSOGWZJNSA-N 436.644 5.214 0 50 IKAA COc1ccc(-c2csc(=S)n2NC(=O)Cc2ccc(Br)cc2)cc1 643808 HFUHUCSHHMHXEM-UHFFFAOYSA-N 435.368 5.030 0 50 IKAA CCC(=O)N(CC[C@@H](c1ccc(F)cc1)c1ccco1)Cc1ccc(OC)c(OC)c1 1128878 FEPCVPVLNICGGV-NRFANRHFSA-N 425.500 5.397 0 50 IKAA Cc1cc(Cl)ccc1OCC(=O)Nc1cc2nn(-c3ccccc3)nc2cc1Cl 1129173 WOQZBYHMHRVNIM-UHFFFAOYSA-N 427.291 5.053 0 50 IKAA Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(OCc3ccccc3)cc1)SCC(=O)N2 1142588 WLCTWGQCBPAZPJ-VWLOTQADSA-N 441.556 5.534 0 50 IKAA Cc1ccc(Cl)cc1NC(=O)CSc1nnc(COc2ccc3ccccc3c2)o1 1164761 NCPMOPGEMHWFQI-UHFFFAOYSA-N 439.924 5.494 0 50 IKAA COc1ccccc1C(=O)NC(=S)Nc1ccc2oc(-c3ccccc3Cl)nc2c1 1171248 RGRKYPVDRFANAL-UHFFFAOYSA-N 437.908 5.284 0 50 IKAA CCOc1ccc(-n2c(SCC(=O)c3ccc(C)cc3)nnc2-c2cccnc2)cc1 1476615 HSIFXEVXSURWLD-UHFFFAOYSA-N 430.533 5.011 0 50 IKAA CCOc1ccc(N2C3=[N+](CCCCC3)C[C@@]2(O)c2ccc(-c3ccccc3)cc2)cc1 1800424 BZNQUXLHXUOJIT-MUUNZHRXSA-N 427.568 5.403 0 50 IKAA CCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc(Cl)c3Cl)N2C1=O 2496385 WLAARRZSMUKBKP-WIYYLYMNSA-N 442.346 5.553 0 50 IKAA Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(Cl)c(Cl)c2)ccc1C 2882930 OSJAPJIZFRWQRK-UHFFFAOYSA-N 449.359 5.663 0 50 IKAA Cc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccs4)ccc3o2)cc1Cl 2883156 PSJZGJYRODIYPK-UHFFFAOYSA-N 427.938 5.645 0 50 IKAA C[C@@H]1CCN(C(=O)c2cc3nc(-c4ccccc4)cc(C(F)(F)F)n3n2)[C@@H]2CCCC[C@H]12 8444542 PXTKIPXFRAYYAB-WRWLIDTKSA-N 442.485 5.456 0 50 IKAA COc1cc2ncc3c(-c4ccc(C)cc4)nn(-c4ccc(F)cc4F)c3c2cc1OC 8607098 UXFBETRYHNJPPC-UHFFFAOYSA-N 431.442 5.845 0 50 IKAA Cc1c(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)cc2)oc2ccccc12 8916924 HHIFAFRWLKOALI-UHFFFAOYSA-N 443.553 6.145 0 50 IKAA COCCN(Cc1cc2ccc(Cl)cc2nc1-c1cccc(C)c1)C(=O)c1ccoc1 11909849 DITTWTABQGOJGU-UHFFFAOYSA-N 434.923 5.745 0 50 IKAA O=C(Nc1ccccc1Sc1ccccc1)c1cc2nccc(-c3cccs3)n2n1 13643907 BUYJNIXAMYEWPW-UHFFFAOYSA-N 428.542 5.861 0 50 IKAA O=C(C1CCN(Cc2ccc(Cl)cc2)CC1)N(CCc1ccccc1)Cc1ccccc1 13893547 HMNGCEHPLYDNTD-UHFFFAOYSA-N 447.022 5.824 0 50 IKAA Clc1ccc(OC/C=C2\Oc3ccc(Cl)cc3[C@@H]2N2CCOCC2)c(Cl)c1 19770708 FHHSQACDRWHZBS-YMCXVSFCSA-N 426.727 5.375 0 50 IKAA OCc1ccc(CN2CCc3c([nH]c4ccccc34)[C@@H]2c2cccc(C(F)(F)F)c2)o1 20905599 XVFZTSLFEDEOSX-QHCPKHFHSA-N 426.438 5.420 0 50 IKAA Fc1cccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2cccs2)N2N=CNC2=N3)c1 25783896 DULQRBLQAKSTLV-RTWAWAEBSA-N 436.899 5.345 0 50 IKAA Clc1ccc2cc(CNC[C@@H]3CCCN4CCCC[C@H]34)c(-c3ccsc3)nc2c1 64031698 WAALMNOAZBPIHG-FDDCHVKYSA-N 426.029 5.971 0 50 IKAA Cc1ccc(C(=O)Nc2cccc(N3C(=O)[C@@H]4CC[C@H](c5ccccc5)C[C@H]4C3=O)c2)cc1 239125171 KARCJUPLQAHYHT-FTBPSBKWSA-N 438.527 5.321 0 50 IKAA O=C([C@@H]1C[C@@H]1c1ccc(F)c(F)c1)N1CCCC[C@@H]1c1ncc(-c2cccc(F)c2)[nH]1 261435491 VJIAXMZNSRIFLT-JBYIUTFZSA-N 425.454 5.351 0 50 IKAA CCNc1ncc(C(=O)NCc2ccc(Nc3cc(C(F)(F)F)ccn3)cc2)cc1Cl 1875316207 AOJKOEYZXQHYJO-UHFFFAOYSA-N 449.864 5.254 0 50 IKAA Cc1cccc(O[C@H](C)c2nc(-c3ccc(N(C)C)c(F)c3)nn2CCC(F)(F)F)c1 1875347405 OCCQDKSIZFUWSC-OAHLLOKOSA-N 436.453 5.551 0 50 IKAA Cc1cc(Oc2ccc(-c3nc(-c4ccnc(-n5ccnc5)c4)no3)cn2)ccc1C(C)C 1875351757 HODBRASWUARQJG-UHFFFAOYSA-N 438.491 5.603 0 50 IKAA Fc1ccc(Oc2ccc(-c3noc(-c4cc5sccc5n4CC4CC4)n3)cc2)cc1F 2325878170 HAVCKLAXACBZRE-UHFFFAOYSA-N 449.482 6.900 0 50 IKAA COc1ccccc1NC(=O)c1c(NC(=O)c2cccs2)sc2c1CC[C@H](C)C2 1057507 KQZZIWNKFMPVOD-ZDUSSCGKSA-N 426.563 5.448 0 50 IKAA O=C(Nc1ccc(NC(=O)c2cccs2)cc1)c1ccc(OCc2ccccc2)cc1 1176748 GVYGUOFLHXNZCH-UHFFFAOYSA-N 428.513 5.832 0 50 IKAA Fc1ccccc1[C@H]1C2=C(N=C3N=CNN31)c1ccccc1O[C@H]2c1ccccc1Cl 2253759 NGXMDLYUDFURFW-GOTSBHOMSA-N 430.870 5.283 0 50 IKAA CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nc2sc(C)c(C)c2c1=O 2388840 VSDYXBIPCKANDF-UHFFFAOYSA-N 442.393 5.132 0 50 IKAA C[C@H]1Cc2ccccc2N1C(=O)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 2778547 KNDQGYISUVEIDZ-LBPRGKRZSA-N 428.439 5.068 0 50 IKAA O=C(NC(=S)Nc1cc(Cl)c(O)c(Cl)c1)c1cccc(OCc2ccccc2)c1 2837714 YVFHAFLQUZQWCV-UHFFFAOYSA-N 447.343 5.405 0 50 IKAA Cc1cc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)ccc1NC(=O)c1ccccc1 2850621 SPWJSIHBSPRFTI-HNNXBMFYSA-N 443.330 5.960 0 50 IKAA CC(C)OC(=O)c1ccc(COC(=O)c2cccc(-c3nnc(-c4ccccc4)o3)c2)cc1 2859361 CFNGWFMBOLNLDZ-UHFFFAOYSA-N 442.471 5.326 0 50 IKAA COc1ccc2cc(S(=O)(=O)Oc3c(Cl)cc(Cl)c4cccnc34)ccc2c1 2982982 VXPYJSPTMZMWDQ-UHFFFAOYSA-N 434.300 5.471 0 50 IKAA COc1ccc(-c2csc(NC(=S)NC(=O)c3ccc(C(C)(C)C)cc3)n2)cc1 2997424 XPBIZYPGRFCHOI-UHFFFAOYSA-N 425.579 5.243 0 50 IKAA COc1ccc([C@H]2CC(c3ccc(Br)cc3)=NN2c2ccccc2Cl)cc1 4012756 VAOOQNZDMXCZQG-JOCHJYFZSA-N 441.756 6.467 0 50 IKAA Cc1cc(NC(=O)CSc2ccc(Cl)cc2)ccc1-c1cc2ccccc2oc1=O 10128876 RAGQMKDBDOYAGJ-UHFFFAOYSA-N 435.932 6.153 0 50 IKAA CCOc1ccccc1CN1CCOc2c(cc(-c3cccc(OC)c3OC)cc2OC)C1 15001173 XFXQYSJGSLZGFT-UHFFFAOYSA-N 449.547 5.173 0 50 IKAA O=C(Nc1ccccc1Cl)c1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1 16212637 SHNXGOGBOCPMPY-UHFFFAOYSA-N 437.890 5.660 0 50 IKAA CCOc1ccc(NC(=O)CSc2nnc([C@H]3C[C@@H]3c3ccc(C)cc3)n2CC)cc1 17100666 RHUGGTJYJPLZHO-RTWAWAEBSA-N 436.581 5.007 0 50 IKAA CCOc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3cccs3)nc21 20615425 GOSMIBMLUBQEBL-UHFFFAOYSA-N 449.479 5.589 0 50 IKAA CC(=O)c1ccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O[C@H](C)C(Cl)=C(Cl)Cl)cc1 101816282 JNWKBUCWBZEDHA-WQVCFCJDSA-N 444.742 5.227 0 50 IKAA COc1ccc(CN(Cc2ncc(-c3cccc(F)c3)o2)[C@H](CCO)c2ccco2)cc1 170601561 XPUNWNBGNAJPAX-JOCHJYFZSA-N 436.483 5.208 0 50 IKAA CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]12 257358464 UQUASIHTKWBCJH-KVOAGRBPSA-N 444.744 7.076 0 50 IKAA C[C@@H]1CC(=O)N(C)c2ccc(NCc3cccc(Br)c3Br)cc21 1875336638 IXTVXSPBGOJRTR-LLVKDONJSA-N 438.163 5.294 0 50 IKAA Cc1cccc(C)c1OCc1nnc(SCC(=O)c2ccc(Br)cc2)o1 687467 JGUZWCYGXBPIEZ-UHFFFAOYSA-N 433.327 5.003 0 50 IKAA Cc1cc(C)cc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)Oc2ccccc2)c1 858107 RCZLWHIVJXPYOS-XMMPIXPASA-N 427.504 5.123 0 50 IKAA biogenic Cc1cc(C)c2nc(-c3ccccn3)cc(C(=O)Nc3nnc(C4CCCCC4)s3)c2c1 1073455 QDYLOSNSSAQUAG-UHFFFAOYSA-N 443.576 6.065 0 50 IKAA COc1ccc(NC(=O)c2c(NC(=O)c3ccco3)sc(-c3ccccc3)c2C)cc1 1081055 NXYSPCFZEUUNDO-UHFFFAOYSA-N 432.501 5.830 0 50 IKAA Cc1ccc(CSc2nnc3c(n2)O[C@@H](c2ccc(F)cc2)Nc2ccccc2-3)cc1 2094543 SSZCJSOXHRKAHK-QFIPXVFZSA-N 430.508 5.782 0 50 IKAA Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)COc4ccccc4C)cc3)sc2c1 2138961 AHIKQVRDCGOXID-UHFFFAOYSA-N 447.585 5.472 0 50 IKAA Cc1cc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)ccc1NC(=O)c1ccccc1 2850620 SPWJSIHBSPRFTI-OAHLLOKOSA-N 443.330 5.960 0 50 IKAA COc1ccc(Nc2cc(C(=O)NCCCN(C)C3CCCCC3)c3ccccc3n2)cc1 8595299 FSRSCAYXXWHWIO-UHFFFAOYSA-N 446.595 5.371 0 50 IKAA CC(C)c1csc(CN(Cc2cccnc2)C[C@@H]2CCCN(C3CCCCC3)C2)n1 12074834 DUWCOAFKRHFXIQ-QFIPXVFZSA-N 426.674 5.708 0 50 IKAA CCOc1ccc(-c2noc(CCCC(=O)Nc3ccccc3C(F)(F)F)n2)cc1OC 16475533 UUQMDILIXPJCML-UHFFFAOYSA-N 449.429 5.124 0 50 IKAA CCCn1c(SCc2c(F)cccc2Cl)nnc1-c1csc2c1CC[C@@H](C)C2 17099903 AMBONZBAERDRPY-CYBMUJFWSA-N 436.021 6.626 0 50 IKAA CCCC1CCC(C2CCC(C(=O)OC34CCC(c5ccccc5)(CC3)CC4)CC2)CC1 23550138 BZWOVTIYUOYKBE-UHFFFAOYSA-N 436.680 7.987 0 50 IKAA Cc1ccc([C@@H](CC(=O)c2cccs2)Sc2nnc(Cc3cccs3)n2N)cc1 45067840 JYEKXZUSBDVCQU-LJQANCHMSA-N 440.619 5.121 0 50 IKAA CC(C)(C)OC(=O)NCc1cccc(C2CCN(C(=O)OCC[Si](C)(C)C)CC2)c1 202939647 NDKXAIFZRDTPKE-UHFFFAOYSA-N 434.653 5.366 0 50 IKAA Cc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(C(C)(C)C)cc4)N(c4ccccc4)O[C@H]3C2=O)cc1 230017514 QMPCFFAWGGZZJL-ISJGIBHGSA-N 440.543 5.344 0 50 IKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@H](C(=O)Nc4ccccc4)CC[C@]32C)C1 257347870 XMWPQZREYSBONJ-FRENLWITSA-N 449.635 6.526 0 50 IKAA CO[C@@H](c1noc(-c2ccc(Oc3ccccc3)cc2)n1)c1ccccc1Br 1875335783 HAFZIJGVJWJBAJ-HXUWFJFHSA-N 437.293 6.027 0 50 IKAA Cc1cccc(-n2c(Cc3ccccc3)nnc2SCC(=O)N2[C@@H](C)CCC[C@@H]2C)c1 664070 CVROOQMUHUVGDO-PMACEKPBSA-N 434.609 5.048 0 50 IKAA Cc1ccc(NC(=O)COc2ccccc2)c(NC(=O)CSc2ccc(Cl)cc2)c1 693008 QAMFADUJOPACCI-UHFFFAOYSA-N 440.952 5.397 0 50 IKAA Cc1cccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4cc(C)c(C)cc4o3)c2)c1 724631 HFKRPOSZPCMMBZ-UHFFFAOYSA-N 431.517 5.252 0 50 IKAA O=C(c1cnn2c(C(F)F)cc(-c3ccccc3)nc12)N1CCCC[C@H]1c1cccnc1 1073267 JFGHHLMKYGRKPG-FQEVSTJZSA-N 433.462 5.096 0 50 IKAA O=C(Nc1ccc2oc(-c3cccc4ccccc34)nc2c1)c1cncc(Br)c1 1120473 NZOAIYMVJMQLRM-UHFFFAOYSA-N 444.288 6.058 0 50 IKAA COc1cc(NC(=O)c2ccc(-c3cccc(Cl)c3)o2)ccc1NC(=O)c1ccco1 1218471 RTYQGVPEGWXMJX-UHFFFAOYSA-N 436.851 5.706 0 50 IKAA COc1ccccc1C(=O)NC(=S)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1 2052372 QGAFBLOCYIRYII-UHFFFAOYSA-N 433.558 5.407 0 50 IKAA CCCCSc1nnc2c(n1)O[C@H](c1ccccc1Br)Nc1ccccc1-2 2062223 XZQPBBJDNKRQJT-GOSISDBHSA-N 443.370 5.696 0 50 IKAA CC1(C)C[C@](C)(c2ccccc2)c2ccccc2N1C(=O)CSc1nc2ccccc2o1 2092451 WTSUOGGBQYDNBR-HHHXNRCGSA-N 442.584 6.441 0 50 IKAA COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccccc1-c1nc2ccccc2s1 2590358 ZWGHSCHLHVVFCZ-UHFFFAOYSA-N 429.328 6.531 0 50 IKAA COc1ccc2cc([C@H](C)C(=O)OCC(=O)Nc3nc(-c4ccccc4)cs3)ccc2c1 2784375 AMGGCKCDGWHPGS-INIZCTEOSA-N 446.528 5.257 0 50 IKAA CCC(C)(C)[C@@H]1CCc2c(sc3ncn4nc(-c5c(Cl)c(C)nn5C)nc4c23)C1 2798211 MWTUUAPAMCMNRK-GFCCVEGCSA-N 428.993 5.242 0 50 IKAA COc1cc2ccccc2cc1C(=O)NC(=S)Nc1cc(Cl)c(Cl)cc1Cl 2814223 WSQXKPSHUFXIOW-UHFFFAOYSA-N 439.751 5.935 0 50 IKAA Cc1cc(Br)ccc1NC(=O)c1ccc(-c2cc3ccccc3oc2=O)cc1 2860972 ZQJZRIDEDJGKBD-UHFFFAOYSA-N 434.289 5.783 0 50 IKAA O=C(Oc1c(Cc2ccccc2)c(=O)oc2ccccc12)c1cc(Cl)ccc1Cl 2898868 PSQGVVLYENFQBN-UHFFFAOYSA-N 425.267 5.910 0 50 IKAA O=C(Nc1ccccc1C(=O)O[C@H](C(=O)c1ccccc1)c1ccccc1)c1ccccc1 2983332 PAPIDQDMLIGMKE-SANMLTNESA-N 435.479 5.720 0 50 IKAA COc1cc(NC(=O)c2ccc(C(C)(C)C)cc2)ccc1NC(=O)c1cc2ccccc2o1 8861501 VZFOHZNDMONGEQ-UHFFFAOYSA-N 442.515 6.244 0 50 IKAA CC[C@H](CCNC(=S)Nc1ccccc1Cl)NC(=S)Nc1ccccc1Cl 12418827 WWSFTXOJUIWTBX-CYBMUJFWSA-N 441.453 5.435 0 50 IKAA COc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2ccc(C)cc2)c1OC 12432146 WUHBTFNXUOCBFP-RUZDIDTESA-N 426.516 5.281 0 50 IKAA O=C1N/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)C(=O)N1Cc1ccc(Cl)cc1 13939768 SGRJAGHYLGWDMB-XKZIYDEJSA-N 436.870 5.151 0 50 IKAA CC(C)(c1ccccc1)c1ccc(OCc2nnc(NC(=O)Nc3ccccc3)s2)cc1 17113028 JGTLUMSXMXZRHI-UHFFFAOYSA-N 444.560 6.087 0 50 IKAA Cc1ccccc1CN1CCC(CN(Cc2cccnc2)Cc2cnn(C(C)C)c2)CC1 55132402 AOUNNAWYVQTXKM-UHFFFAOYSA-N 431.628 5.082 0 50 IKAA C[C@@H]1CC[C@H]2C(=O)N(c3ccc(C(=O)Oc4ccc(Cl)cc4Cl)cc3)C(=O)[C@@H]2C1 100893508 QTCJFMOFDDJBDD-CSMYWGQOSA-N 432.303 5.138 0 50 IKAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4CC5(CC[C@@]43C)OCCO5)[C@@H]1CC[C@H]2OC(=O)c1ccccc1 253533911 UMAHQZNUPCXKFC-XJVQEDDGSA-N 438.608 5.998 0 50 IKAA O=C(N[C@H](c1ccccc1)c1cc(Cl)cc(Cl)c1)[C@H]1C[C@]12C(=O)Nc1ccccc12 1875347058 PUHYUQBLIODNSU-ZILOHOTNSA-N 437.326 5.109 0 50 IKAA COc1cc(O)c(C(=O)CCc2cc(OCc3ccccc3)c(OC)cc2C)cc1OC 639968 JDVMNJFYZNONOO-UHFFFAOYSA-N 436.504 5.121 0 50 IKAA CC[C@H](C)c1ccccc1OCC(=O)Nc1sc(Cc2ccccc2)c(C)c1C(N)=O 676848 CQRWDSJHQYFODB-INIZCTEOSA-N 436.577 5.277 0 50 IKAA C[C@H]1CCN(C(=O)CSc2nc3c(c(C(F)(F)F)n2)CCc2ccccc2-3)[C@@H](C)C1 885391 ZYRVCLZZVJSJRM-KBPBESRZSA-N 435.515 5.000 0 50 IKAA O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)Nc1nc2ccccc2s1 1107615 XAJLMIOSTXRQIZ-UHFFFAOYSA-N 443.557 5.275 0 50 IKAA Fc1ccccc1CSc1nnc(-c2cccnc2)n1-c1ccc(Br)cc1 1129554 GLSVVVDATZJYKU-UHFFFAOYSA-N 441.329 5.523 0 50 IKAA Cc1ccc(-c2sc(C(=O)Nc3ccccc3)cc2CC(=O)Nc2ccccc2)cc1 1135674 DALIVMUEGOULGL-UHFFFAOYSA-N 426.541 6.157 0 50 IKAA COc1c(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)ccc(Cl)c1Cl 1174731 NSDPYIQKHKBNOC-UHFFFAOYSA-N 436.360 5.393 0 50 IKAA C[C@H]1CCc2c(sc3nc(SCc4ccc(F)cc4)n(-c4ccccc4)c(=O)c23)C1 2087786 YATZOJQNBRJGQW-HNNXBMFYSA-N 436.577 6.003 0 50 IKAA CCOC(=O)c1c(-c2cccc(C)c2)csc1NC(=O)c1ccc(Cl)cc1Cl 2105472 VTCNZJRCJVMZSN-UHFFFAOYSA-N 434.344 6.459 0 50 IKAA O=C(CSc1nnc(SCc2cccc3ccccc23)s1)Nc1cccc(F)c1 2390682 SBXBAAPMJYCXQW-UHFFFAOYSA-N 441.578 5.854 0 50 IKAA CCn1cc([C@@H](C)NC(=O)c2c(C)c(-c3cccc(Cl)c3)nc3ccccc23)c(C)n1 2755153 DVFQRNNQEMPJSL-MRXNPFEDSA-N 432.955 5.879 0 50 IKAA CCc1cccc(CC)c1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1 2836597 WZCXFHNFUOONJC-UHFFFAOYSA-N 442.588 5.790 0 50 IKAA COc1ccc(CN(C(=O)[C@H]2CCOC(C)(C)C2)C2CC2)cc1OC1CCCCCC1 11909686 NMCTYEMKNOCWHA-FQEVSTJZSA-N 429.601 5.493 0 50 IKAA Cc1cc(C)n(CC(=O)N(Cc2cccc(OCc3ccc(F)cc3)c2)C2CCCC2)n1 11910804 FSBNOYADJPZYRF-UHFFFAOYSA-N 435.543 5.189 0 50 IKAA Cc1nc([C@H](C)n2cnc3sc4c(c3c2=O)CC[C@H](NC2CCCCCC2)C4)cs1 12218463 HDXCYOOUYHQURO-YOEHRIQHSA-N 442.654 5.002 0 50 IKAA COc1ccc(Cl)cc1NC(=O)CC[C@H]1CCCN(C(=O)CCc2ccc(C)cc2)C1 12586649 HMCVJIWAYYXURD-HXUWFJFHSA-N 442.987 5.247 0 50 IKAA Cc1[nH]c2ccccc2c1C1(c2c(C)[nH]c3ccccc23)C(=O)Nc2ccc(Cl)cc21 15016813 VFGRRVFDQBBNIE-UHFFFAOYSA-N 425.919 6.206 0 50 IKAA COc1cc(OC)c(-c2nc(-c3cccc4ccccc34)c(-c3ccccc3)[nH]2)cc1OC 15685445 KBGHXQDQZYQILZ-UHFFFAOYSA-N 436.511 6.590 0 50 IKAA Cc1ccc(Cl)c(O[C@H](C)c2nnc(SCc3ccc(Cl)c(Cl)c3)n2C)c1 19637134 DVCPPHVRADBVPQ-GFCCVEGCSA-N 442.799 6.516 0 50 IKAA CCOC(=O)c1cc(CC)sc1NC(=O)c1cc(-c2cccnc2)nc2c(C)cccc12 19643687 QHPNGLPDKWICJC-UHFFFAOYSA-N 445.544 5.658 0 50 IKAA COc1ccc(-c2cc(C(F)F)c3c(C)nn(Cc4ccccc4Cl)c3n2)cc1OC 20603931 KSDJREPIWPXNOF-UHFFFAOYSA-N 443.881 6.063 0 50 IKAA CC(=O)OC1=CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@@H](C)CCCC(C)C)C1 118932812 YXUGUUGNHVVXAI-IWYMYPQLSA-N 428.701 8.165 0 50 IKAA C[C@H](CCC(=O)c1ccccc1)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 257357223 MSWUGAKYFYONQM-XHMOHPAJSA-N 436.680 7.305 0 50 IKAA CC(=O)O[C@@H]1CC[C@]2(C)C(=CC=C3[C@@H]2CC[C@]2(C)[C@@H]3CC[C@H]2[C@H](C)/C=C/[C@H](C)C(C)C)C1 257357300 NGEVNHYPVVOXPB-SJFYMTGHSA-N 438.696 7.902 0 50 IKAA O=C(O)[C@H]1CS[C@H](Cc2ccccc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 725240935 MORYAHKMXRYBJN-DNQXCXABSA-N 445.540 5.006 0 50 IKAA CC1(C)[C@H]2CC=C3C[C@@]4(C)CC[C@@H]5C(C)(C)[C@H](O)CC[C@@]5(C)[C@@H]4CC[C@H]3[C@]2(C)CC[C@H]1O 1772820111 FMUNNDDBCLRMSL-XALVPHBSSA-N 442.728 7.140 0 50 IKAA O=C(Nc1cccc(-c2ccc(Cl)c(Cl)c2)c1)N1CCCC[C@H]1C1CCOCC1 1875339089 VUDIPZFWPNRLDV-QFIPXVFZSA-N 433.379 6.473 0 50 IKAA COc1cc(C(F)(F)F)ccc1-c1nc(-c2ccc(C(C)C)cc2)nn1CC(F)(F)F 1875349156 OMOMHMGXUYFBBS-UHFFFAOYSA-N 443.391 6.325 0 50 IKAA COc1cccc2ccc(-c3nc(Cc4ccccc4C)nn3CCc3ccncc3)nc12 1875349372 VARJSLKVQOBQDA-UHFFFAOYSA-N 435.531 5.039 0 50 IKAA Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(C)c(C)c4)c3N2)cc1 646987 KHMYBUJMXMAJNU-PMACEKPBSA-N 428.458 5.721 0 50 IKAA COc1cc(OC)c([C@H]2CC(=O)Nc3c2cc(Br)c2ccccc32)cc1OC 1070233 NNPOGXLMFSLSQD-CQSZACIVSA-N 442.309 5.102 0 50 IKAA Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1 1128778 REGILILZAAWJEK-UHFFFAOYSA-N 435.332 5.355 0 50 IKAA Cc1cc(Cl)ccc1NC(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccccc1 1167319 BUYFAGJYSSSXOJ-UHFFFAOYSA-N 442.968 5.099 0 50 IKAA COC(=O)c1cc(-c2ccccc2)sc1NC(=O)CCCOc1ccccc1OC 1903343 VPVDOWRQLDSANL-UHFFFAOYSA-N 425.506 5.008 0 50 IKAA CC(C)(C)c1ccc(C(=O)Nc2sc3c(c2C(=O)NC[C@@H]2CCCO2)CCCC3)cc1 2198865 IBHAFBRJWVXJFS-SFHVURJKSA-N 440.609 5.086 0 50 IKAA CC[C@@H](C)OC(=O)c1c(NC(=O)c2cc(Br)cs2)sc2c1CCCC2 2731477 HDHGHGRCGMGFST-SNVBAGLBSA-N 442.400 5.659 0 50 IKAA CCOP(=O)(OCC)c1nc(-c2cccc3ccccc23)oc1N1CCC(C)CC1 2820147 MBYFDTFOBDEROB-UHFFFAOYSA-N 428.469 5.623 0 50 IKAA Cc1ccc(-c2nnc(SCC(=O)Nc3c(Cl)cc(Cl)cc3Cl)n2C)cc1 2841821 IHIKSISZYGYIQS-UHFFFAOYSA-N 441.771 5.482 0 50 IKAA CC(=O)c1ccc(NC(=O)Nc2c(C)nn(Cc3ccc(Cl)cc3Cl)c2C)cc1 2858206 XKFYKEYWAJZQTC-UHFFFAOYSA-N 431.323 5.702 0 50 IKAA CSc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 2871499 MURDUWPIONCQSH-UHFFFAOYSA-N 448.569 5.615 0 50 IKAA Cc1ccc(CNC(=O)CSc2nc3ccccc3nc2Cc2ccc(C)cc2)cc1 8860284 UVMPBFLRQWEARN-UHFFFAOYSA-N 427.573 5.246 0 50 IKAA COc1cccc2c1O[C@@H](c1ccc(Cl)cc1)N1N=C(c3ccc(Cl)cc3)C[C@H]21 9397209 WUFXKPYTZMTPCB-OFNKIYASSA-N 425.315 6.244 0 50 IKAA CCn1cc(C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2c2cccc(C(F)(F)F)c2)cn1 11843478 ASYLOQYZQDBFRL-QFIPXVFZSA-N 438.453 5.191 0 50 IKAA O=C(NCC12CC3CC(CC(C3)C1)C2)c1cnn2c1N[C@@H](c1ccco1)C[C@@H]2C(F)(F)F 12374896 PHVXLAKSMKFXKE-KJFMWHJSSA-N 448.489 5.083 0 50 IKAA Cc1cc(C)c2c(NC(=O)c3ccccc3)c(C(=O)Nc3cc(Cl)ccc3C)sc2n1 12462389 VNMHAANSNBPQLL-UHFFFAOYSA-N 449.963 6.380 0 50 IKAA Cc1ccc(-c2nn(-c3cccc(F)c3)cc2CNCc2cnn(Cc3ccccc3)c2)o1 12716974 JWMYDYWSFAKUJR-UHFFFAOYSA-N 441.510 5.114 0 50 IKAA CCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nnc1-c1csc(C)c1C 19631763 JBAWRJDUVHFPMO-UHFFFAOYSA-N 440.516 5.393 0 50 IKAA Fc1ccc(C(OCCN2CCN(C/C=C/c3ccccc3)CC2)c2ccc(F)cc2)cc1 22454217 DASHZBBQOARCMQ-QPJJXVBHSA-N 448.557 5.402 0 50 IKAA in-vitro COc1ccc(Br)cc1[C@@H]1Oc2ccccc2[C@H]2CC(c3ccccc3)=NN12 25583361 FQEXLYZAJNXJBL-OFNKIYASSA-N 435.321 5.700 0 50 IKAA C(=C(/c1ccccc1)c1cccc(/C(=C\c2ccccc2)c2ccccc2)c1)\c1ccccc1 71782901 AZNLZXJCYWEKOV-LYROKIPLSA-N 434.582 8.864 0 50 IKAA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2cccs2)C(=O)N1c1ccc(Cl)c(Cl)c1 137730695 QNLQEZCOMBQHPE-GBESFXJTSA-N 445.327 5.106 0 50 IKAA CC(=O)OC1=CC2=CC[C@@H]3[C@H]4CC[C@@H]([C@H](C)CCCC(C)C)[C@]4(C)CC[C@H]3[C@@]2(C)CC1 256547730 DGCXQKBLGRZRTK-DFBAVZDNSA-N 426.685 8.085 0 50 IKAA Cc1c(F)cccc1-n1cc([C@@H]2CCN(C(=O)c3ccccc3CC(C)(C)C)[C@@H](C)C2)nn1 1875337438 ZZXGUHDVZREVHJ-AZUAARDMSA-N 448.586 5.712 0 50 IKAA Cc1ccc(NC(=O)c2ccc(Oc3ccc(C(=O)Nc4ccc(C)cc4)cc3)cc2)cc1 850561 MWWURPXJSCEFFA-UHFFFAOYSA-N 436.511 6.600 0 50 IKAA O=C(CSc1oc(-c2cccs2)nc1S(=O)(=O)c1ccccc1)c1ccccc1 1056707 QHXUJBSLLQRCDL-UHFFFAOYSA-N 441.555 5.211 0 50 IKAA O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)Nc1ccccc1F 1139432 LXANYNYVIGBIDW-UHFFFAOYSA-N 438.915 5.458 0 50 IKAA COc1ccccc1-c1c(C(F)(F)F)oc2cc(OCc3ccc(C)cc3)ccc2c1=O 1769149 IXECGVXTHJWDQN-UHFFFAOYSA-N 440.417 6.375 0 50 IKAA biogenic Cc1ccccc1N(CCN(C(=O)c1ccco1)c1ccccc1C)C(=O)c1ccco1 2193478 QOECZRLNUVJQLW-UHFFFAOYSA-N 428.488 5.483 0 50 IKAA CC(C)(C)c1cc(N2CCN(c3ccccn3)CC2)n2ncc(-c3ccc(Cl)cc3)c2n1 2228343 QBQSFZHQTQRBPS-UHFFFAOYSA-N 446.986 5.069 0 50 IKAA S=C(Nc1ccn(Cc2ccc(Cl)cc2)n1)N(Cc1ccccc1)Cc1ccccc1 2732767 VBUOQUARXBPWMF-UHFFFAOYSA-N 447.007 5.984 0 50 IKAA CCC[C@H]1CCc2c(sc(NC(=O)C3c4ccccc4Oc4ccccc43)c2C(N)=O)C1 2736763 SXAIYVQRUSCHFC-HNNXBMFYSA-N 446.572 5.628 0 50 IKAA O=[N+]([O-])C(/C=N/c1ccccc1Br)=C/Nc1ccccc1Br 110270675 PSBJOUHXDMNKSU-CQZKQNGQSA-N 425.080 5.144 0 50 IKAA C[C@H]1CC[S@@](=O)CCN1c1nc(-c2cccs2)nc2scc(-c3ccccc3)c12 253425562 FFMFPVPMSIOAOQ-PEGYKEAPSA-N 439.631 5.434 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)CC[C@H](C)C(C)C)C3=CC[C@@H]2C1 257357638 PDHBBLKLYCTOIR-SKCNNZMESA-N 442.728 8.206 0 50 IKAA Cc1ccc([C@@H]2Cn3nc(-c4nc(-c5ccc(OC(F)(F)F)cc5)no4)cc3CO2)cc1 263618878 VXTKHJSQBYMCRB-IBGZPJMESA-N 442.397 5.079 0 50 IKAA CC1(C)c2ssc(=S)c2-c2cc3c(cc2N1C(=O)Cc1ccccc1)OCCO3 334160457 FCYZQNWEFVZBPH-UHFFFAOYSA-N 441.599 5.802 0 50 IKAA O=C(COc1ccccc1Cl)NC[C@@H](c1ccccc1Cl)c1c[nH]c2ccccc12 1857798928 GPXCQAJNHIVSTQ-SFHVURJKSA-N 439.342 5.802 0 50 IKAA CC1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)CC1 670981 SNFMCRFPQQJHOO-UHFFFAOYSA-N 434.561 5.027 0 50 IKAA CSc1ccccc1NC(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)Cl)n2n1 720585 UAWSRDSJVPKKIE-UHFFFAOYSA-N 434.855 5.252 0 50 IKAA Cc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccc(Cl)cc4)cs3)cc2)no1 853367 QVBCMZPRRJGLAJ-UHFFFAOYSA-N 446.941 5.304 0 50 IKAA c1ccc(CSc2nnc3c(n2)O[C@H](c2ccc4c(c2)OCO4)Nc2ccccc2-3)cc1 1184943 VQCNCZNFZABMHI-JOCHJYFZSA-N 442.500 5.063 0 50 IKAA COc1ccc(Cl)cc1Nc1nc(Cl)nc(Nc2cc(Cl)ccc2OC)n1 2313015 LDQMOSOVLOVANX-UHFFFAOYSA-N 426.691 5.336 0 50 IKAA Cc1sc(NC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)c(C(N)=O)c1C 2754473 XIFNHRHTBPLAMR-UHFFFAOYSA-N 435.936 5.585 0 50 IKAA O=C(Nc1ccccc1Cl)c1c(NC(=O)c2cccc3ccccc23)sc2c1CCC2 2840684 GFWDLXBOZIXDJY-UHFFFAOYSA-N 446.959 6.548 0 50 IKAA O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1cccc(-c2nc3ccccc3o2)c1 2933770 BOWSDTSZGFZFAM-UHFFFAOYSA-N 434.451 6.112 0 50 IKAA COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1nc2c(Cl)c(Cl)ccc2s1 9226618 LVRKZBDBLRVNNE-GORDUTHDSA-N 448.158 6.570 0 50 IKAA CCOc1ccccc1[C@H]1c2[nH]c3ccccc3c2CCN1C(=O)CCc1ccccn1 11667952 GQSQENCCPQFFNJ-MHZLTWQESA-N 425.532 5.069 0 50 IKAA COc1cccc(-c2ccccc2NC(=O)C2CCN(Cc3cccc(Cl)c3)CC2)c1 12091462 PALAMWFSLKAEEH-UHFFFAOYSA-N 434.967 5.866 0 50 IKAA O=C(N[C@@H](c1cccnc1)C(F)(F)F)c1ccc2oc(CCCc3ccccc3)nc2c1 12302062 MMIHDIQDSHMUEZ-QFIPXVFZSA-N 439.437 5.432 0 50 IKAA C[C@H](NC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc12)c1ccccc1 12383886 LHAGMIRHQSANDX-ZDUSSCGKSA-N 428.389 5.045 0 50 IKAA C[C@H](NC(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1)c1ccc(Cl)cc1 12434716 ZMIAPXIWENGSGM-IBGZPJMESA-N 449.982 5.269 0 50 IKAA CCCC[Sn](CCCC)(CCCC)c1cccc(C(F)(F)F)c1 169743828 LBIOKWLHIBBLEI-UHFFFAOYSA-N 435.162 6.762 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC=C3[C@H]2CC[C@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1 257348090 BHZSLZOJNSDNOI-CCHKXNNRSA-N 428.701 7.960 0 50 IKAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CCSC[C@H](C)C3)c12 489519633 HSJXGPVCBNTXGE-GFCCVEGCSA-N 435.471 5.042 0 50 IKAA O=C(Nc1cccc(-c2ccc(O)nn2)c1)[C@H]1CCCC[C@@H]1c1nc2ccccc2s1 1875257907 VNJHXBKBHUWQRB-ROUUACIJSA-N 430.533 5.371 0 50 IKAA Cc1cc2c(cc1C)[C@@H](N(C(=O)c1ccc(Cl)cc1C(F)(F)F)C1CC1)CCCO2 1875347046 PQFKXAPPPMWQNG-FQEVSTJZSA-N 437.889 6.494 0 50 IKAA O=C(NCCC1CCC(c2ccccc2)CC1)Nc1c(-c2ccccc2)[nH]c2ccccc12 1875352171 WEXWUBRZSKUBND-UHFFFAOYSA-N 437.587 7.321 0 50 IKAA COc1cc2ccccc2cc1C(=O)Nc1cc(-c2nc3ncccc3o2)ccc1Cl 678272 RVEQDOFBIHZXII-UHFFFAOYSA-N 429.863 5.957 0 50 IKAA COC(=O)c1ccccc1NC(=O)c1cccc(COc2ccccc2Br)c1 999772 BPYQJXRYTLUMAC-UHFFFAOYSA-N 440.293 5.067 0 50 IKAA O=C1C[C@@]2(CC2(c2ccccc2)c2ccccc2)C(=O)N1c1ccc(Br)cc1 1163293 IYRHCUDUXZCYLT-HSZRJFAPSA-N 432.317 5.089 0 50 IKAA CC(C)C[C@H](C(=O)Nc1cccc(Cl)c1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 1178199 KDEBJDGMKCQISA-QGZVFWFLSA-N 439.726 5.296 0 50 IKAA O=C(Nc1ccc(I)cc1)Nc1cc(C(F)(F)F)ccc1Cl 1752611 BLXKEMBIAOBRGH-UHFFFAOYSA-N 440.590 5.607 0 50 IKAA Cc1ccc(-c2cc(C(=O)N3c4cc(C)nn4[C@H](C(F)(F)F)C[C@H]3C3CC3)no2)cc1 2803125 DEVVYPUJCJRHBP-HKUYNNGSSA-N 430.430 5.087 0 50 IKAA CCCC(=O)N(c1ccc(Cl)c(Cl)c1)c1nc(-c2ccc(OC)cc2)c(C)s1 2838772 IKJDUFVDAZOPDP-UHFFFAOYSA-N 435.376 6.899 0 50 IKAA CCOc1cccc(C(=O)Nc2cccc(-c3nc4cc(Cl)cc(Cl)c4o3)c2)c1 2960387 QLHJKSJXBZZXCQ-UHFFFAOYSA-N 427.287 6.453 0 50 IKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2F)c2ccc(C(C)C)cc2)cc1 2979190 YEBCFBYNJMCSDW-UHFFFAOYSA-N 440.540 5.092 0 50 IKAA CCOc1ccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4ccccc4s3)c2)cc1 2985043 SWEISNCINLQKTQ-UHFFFAOYSA-N 449.557 5.194 0 50 IKAA Cc1ccc(-c2cs/c(=N\c3c(C)n(C)n(-c4ccccc4)c3=O)n2C(C)(C)C)cc1 8430993 WMLUCHJFDVONAN-LCUIJRPUSA-N 432.593 5.310 0 50 IKAA CCOC(=O)c1c(C)n(-c2ccccc2)c2ccc(OC(=O)c3c(F)cccc3F)cc12 8589791 ORKMKNUXGNFZGB-UHFFFAOYSA-N 435.426 5.613 0 50 IKAA Cc1nc2cc(NC(=O)[C@@H]3C[C@H](Sc4ccc(F)cc4)CN3C(C)C)ccc2s1 12034561 QCHINKUVPGPZHY-ICSRJNTNSA-N 429.586 5.326 0 50 IKAA Cc1ccc([C@H](C)CCN2CCC[C@@H](c3nc(SCc4cccnc4)ncc3C)C2)o1 12152301 HHSDWTZYUSYUHQ-XMSQKQJNSA-N 436.625 5.747 0 50 IKAA Cc1cc(C(=O)N(C)C[C@H]2CCCN(CCc3ccc(Cl)cc3)C2)c2ccccc2n1 12458275 XDYSYRDBBYXTMN-OAQYLSRUSA-N 435.999 5.223 0 50 IKAA Cn1c(SCc2ccccc2)nnc1[C@H]1CCCN(Cc2cc3ccccc3s2)C1 15067036 XTDADCYKYIVXOD-FQEVSTJZSA-N 434.634 5.702 0 50 IKAA CCOC(=O)COc1cc(Br)c(-c2nc3ccccc3s2)cc1OCC 16382466 NNYUONJFDPFGIX-UHFFFAOYSA-N 436.327 5.066 0 50 IKAA Cc1cccn2cc(-c3cccc(NC(=O)c4cc5cc(Cl)ccc5oc4=O)c3)nc12 16400746 KNEFOAJTAZZCSR-UHFFFAOYSA-N 429.863 5.322 0 50 IKAA COCCn1ccc2c(OCC(=O)Nc3ccc4c(ccn4CCC(C)C)c3)cccc21 263587473 HIEBUYNRQJNQRR-UHFFFAOYSA-N 433.552 5.306 0 50 IKAA COC(=N)c1ccc2c(c1)[C@](C)(c1ccc(Cl)cc1)CC(C)(C)N2Cc1ccccc1 1848442941 PLRLISVTKQAVOF-MHZLTWQESA-N 432.995 6.807 0 50 IKAA CSc1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2cccs2)N2NC=NC2=N3)cc1 632218 TYVUEUZZWYGLLQ-FCHUYYIVSA-N 430.558 5.274 0 50 IKAA O=C1CS[C@H](c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)N1Cc1ccccc1 2186056 IHQIIBUFUNXTEL-RUZDIDTESA-N 445.975 5.967 0 50 IKAA Brc1ccc(-n2c(SC/C=C/c3ccccc3)nnc2-c2ccncc2)cc1 2238908 JBYBTQWIQANGEN-QPJJXVBHSA-N 449.377 5.897 0 50 IKAA O=C(N[C@H]1CCCc2ccccc21)c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12 2781268 PFOIPQOXRIZFAE-INIZCTEOSA-N 442.466 5.284 0 50 IKAA Cc1cccc(C)c1NC(=O)c1ccn(COc2ccc(Cl)cc2Br)n1 2796499 PVHAVBMFPYVKMU-UHFFFAOYSA-N 434.721 5.205 0 50 IKAA Cc1ccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1Cl 2982151 DSLACGRHNRIXOP-UHFFFAOYSA-N 449.359 5.136 0 50 IKAA Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1 3067714 PTZYPBSIXLYMRA-UHFFFAOYSA-N 434.439 5.067 0 50 IKAA Clc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc5ccccc5c4)=NN32)c(Cl)c1 9310987 JPGWIEFVJMRKKX-AOYPEHQESA-N 445.349 7.389 0 50 IKAA O=C1CC[C@@H]2CN(Cc3ccccc3Cl)CC[C@@H]2N1Cc1cccc(C(F)(F)F)c1 11868695 MZXWWJSCISVTSM-NQIIRXRSSA-N 436.905 5.372 0 50 IKAA CCN(CC)C(=O)C1CCN(Cc2cn(-c3ccc(C)cc3)nc2-c2ccc(F)cc2)CC1 12202437 QAAQMZQLAIVLEP-UHFFFAOYSA-N 448.586 5.067 0 50 IKAA COc1ccccc1CN1CCC(Oc2ccc(C(=O)NC3CCCC3)cc2Cl)CC1 12385922 PQCDUOANICKGOY-UHFFFAOYSA-N 442.987 5.064 0 50 IKAA CCc1ccc(S(=O)(=O)Nc2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2)cc1 16381536 OGRSODNAUKKONE-UHFFFAOYSA-N 438.593 5.205 0 50 IKAA CCOc1ccccc1-c1nc(CN(Cc2ccccc2)Cc2scnc2C)c(C)o1 19839098 VMEFWCUDQRBAHX-UHFFFAOYSA-N 433.577 6.016 0 50 IKAA Cc1ccccc1NC(=O)Nc1ccc(Nc2ccc(-n3nc(C)c(C)c3C)nn2)cc1 65362651 RJABDXPPBAPNTE-UHFFFAOYSA-N 427.512 5.284 0 50 IKAA Cc1nc(C(=O)N2CCC[C@H]2Cc2nnc(-c3ccccc3)o2)c(-c2ccccc2F)s1 65731313 HYBZWVLPALMACV-KRWDZBQOSA-N 448.523 5.155 0 50 IKAA in-vitro Cc1csc(C(C)(C)NC(=O)Nc2ccc(F)cc2-c2nc3ccccc3s2)n1 170629373 JRHQGHUFIXHKOL-UHFFFAOYSA-N 426.542 5.924 0 50 IKAA Cc1cc(=O)c(C2=Nc3cc(C(F)(F)F)ccc3S[C@@H](c3cccc(O)c3)C2)c(O)o1 198439180 PHRDLLPKIFNXDQ-LJQANCHMSA-N 447.434 5.736 0 50 IKAA CC1(C)Cc2c(c(=NCc3ccccc3)nc(-c3ccccc3)n2CCc2ccccc2)CO1 334157065 WQVOVWAYUPHPHT-UHFFFAOYSA-N 449.598 5.745 0 50 IKAA Cc1nc(COc2ccc(Cl)cc2)sc1C(=O)N[C@H](c1ccccc1)c1cccnc1 485482465 RYEGAWOQMVCFDB-JOCHJYFZSA-N 449.963 5.598 0 50 IKAA CCCCN1C(=O)CC[C@H](c2nc(-c3ccc(F)c(F)c3)no2)[C@@H]1c1ccc(OC)cc1 495245416 BYRCTVRVHCBYML-AVRDEDQJSA-N 441.478 5.271 0 50 IKAA CC(C)Cc1cc(N[C@@H](C)[C@@H]2CCCCN2C(=O)CC(C2CCC2)C2CCC2)ncn1 1875338248 QTFWTWKMUJFFOO-CYFREDJKSA-N 426.649 5.463 0 50 IKAA CC(C)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)cc1 712736 CNKWCBUDFFZTCM-UHFFFAOYSA-N 429.545 5.240 0 50 IKAA CCc1cccc(C)c1N(C(=O)Cn1c(-c2ccco2)nc2ccccc21)[C@H](C)COC 1109055 QRPXTTHCZKPOKV-LJQANCHMSA-N 431.536 5.235 0 50 IKAA O=c1cc(-c2ccccc2)oc2cc(OCc3c(F)c(F)c(F)c(F)c3F)cc(O)c12 1799810 KJYUWGPWGWIMRX-UHFFFAOYSA-N 434.316 5.440 0 50 IKAA CCOC(=O)c1c(-c2ccccc2)csc1N[C@@H](NC(=O)CC)C(Cl)(Cl)Cl 2071623 LGTAJHWETJSCHX-QGZVFWFLSA-N 449.787 5.226 0 50 IKAA Cc1ccc2nc(-c3ccc(C(C)C)cc3)cc(C(=O)NCc3ccc(Cl)cc3)c2c1 2111450 YSQNFPIGDAKFAT-UHFFFAOYSA-N 428.963 6.917 0 50 IKAA CCc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc(C)c(C)c4)c3)nc2c1 2982683 QEMVPYBAUPBDGR-UHFFFAOYSA-N 429.545 5.801 0 50 IKAA O=C(Cc1ccccc1)Nc1ccnn1C1CCN(Cc2cc3ccccc3s2)CC1 12593113 KXMXGJVRLQECMO-UHFFFAOYSA-N 430.577 5.116 0 50 IKAA CC(C)c1csc(CN2CCc3c([nH]c4ccccc34)[C@@H]2c2nc3ccccc3n2C)n1 23366901 DOMBHJFPMMFZOE-RUZDIDTESA-N 441.604 5.782 0 50 IKAA O=C(Nc1ncc(-c2cc(C(F)F)nn2-c2c(Cl)cccc2Cl)s1)C1CC1 72232825 YBGGBHCJSAEIAS-UHFFFAOYSA-N 429.279 5.589 0 50 IKAA in-vitro C[Si](C)(C)[Si]([Si](C)(C)C)([Si](C)(C)C)[Si](C)(c1ccccc1)c1ccccc1 169816611 MVJVEDLYGUSWRF-UHFFFAOYSA-N 444.992 5.656 0 50 IKAA COc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccc(Oc2cccnn2)c(Cl)c1 1875335908 LAYWRRSIVGGGGC-UHFFFAOYSA-N 447.944 5.029 0 50 IKAA COc1ccc(S(=O)(=O)Nc2ccccc2-c2cc(F)cc(F)c2)c(Cl)c1Cl 2325817117 LOZBHNPANFNVLG-UHFFFAOYSA-N 444.286 5.748 0 50 IKAA CCOC(=O)[C@@H](OC(=O)c1sc(-c2ccccc2)cc1OC)c1ccc(F)c(Cl)c1 2325874537 QAKQTGYYCDVRCT-IBGZPJMESA-N 448.899 5.677 0 50 IKAA Cc1ccc(-c2noc(CSc3nnc(-c4ccncc4)n3-c3ccc(C)cc3)n2)cc1 1068538 ZCHSTDVIRRYJIR-UHFFFAOYSA-N 440.532 5.288 0 50 IKAA COc1ccc(C(=O)COC(=O)c2cc(-c3ccc(C)c(C)c3)nc3ccccc23)cc1 2390239 OKUBLVFIJHXSGC-UHFFFAOYSA-N 425.484 5.567 0 50 IKAA COC(=O)c1sccc1NC(=O)c1c(C)c(-c2ccccc2)nc2ccc(Cl)cc12 2867847 DCZSQWVLVKNDRW-UHFFFAOYSA-N 436.920 5.964 0 50 IKAA COc1ccc(-c2nc3ccccc3n2-c2cc(-c3ccccc3)nn2-c2ccccc2)cc1 3832874 SPQBKLSFTDCVPD-UHFFFAOYSA-N 442.522 6.554 0 50 IKAA COc1ccc(-c2cc(C(=O)NC34CC5CC(CC(C5)C3)C4)c3ccccc3n2)cc1OC 8396809 ICFYKYGEZGUARM-UHFFFAOYSA-N 442.559 5.618 0 50 IKAA O=C(Nc1ccc(F)cc1)Nc1nnc(-c2ccccc2SCc2ccccc2)s1 8742588 ZIFIBNQVSAQDIO-UHFFFAOYSA-N 436.537 6.281 0 50 IKAA COc1ccc(-c2nc(CN3CCC[C@@H]3c3nc4cc(F)ccc4[nH]3)c(C)o2)c(C)c1C 11819533 PDQRXXITASTVHI-JOCHJYFZSA-N 434.515 5.628 0 50 IKAA COc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)CCc2cccs2)c(F)c1 11842840 LMCHXCZIMKOSMR-VWLOTQADSA-N 434.536 5.484 0 50 IKAA Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccccc2-c2ccccc2)cc1 16424986 AASCOUSGBUCMMD-UHFFFAOYSA-N 442.540 5.715 0 50 IKAA CCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)O 17096566 JDUNVQZNHDSVDE-IAGOWNOFSA-N 429.538 5.120 0 50 IKAA COc1cccc(NC2CCN(C(=O)c3ccc(C4SCCCS4)cc3)CC2)c1 170633767 VGAUQAIMEBHVOX-UHFFFAOYSA-N 428.623 5.281 0 50 IKAA O=C(C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)NC1(Cc2ccccc2)CC1 225400613 LZLGUWZOPUQGCN-HSZRJFAPSA-N 432.951 5.093 0 50 IKAA FC(F)(F)c1cnc(SCCCCc2nnc(-c3ccc(Cl)cc3)o2)c(Cl)c1 263640138 ZAKDWWADHSQIJS-UHFFFAOYSA-N 448.297 6.572 0 50 IKAA COc1cc(C(=O)O)c(NC(=O)N[C@@H](C)c2ccccc2OC)cc1OCCCC(C)C 1774020792 UFAFCKVYKJIJTR-INIZCTEOSA-N 444.528 5.100 0 50 IKAA CC(=O)Nc1sc(NC(=O)[C@H]2[C@@H](C=C(Cl)Cl)C2(C)C)nc1-c1cccs1 1775976907 RDYZYCNSQUYOFK-BXKDBHETSA-N 430.382 5.360 0 50 IKAA CC(C)(C)c1ccc([C@@H](CC(=O)O)NC(=O)CCCn2ccc3cc(Cl)ccc32)cc1 2325876115 KYVGCSMHAPBOAL-OAQYLSRUSA-N 440.971 5.705 0 50 IKAA Cc1nn(Cc2ccc(F)cc2)c(C)c1NS(=O)(=O)c1c(C)c(C)c(C)c(C)c1C 655185 LCBWQQVGZDBLNQ-UHFFFAOYSA-N 429.561 5.030 0 50 IKAA O=C(Nc1cccnc1Cl)c1cc2nc(-c3cccs3)cc(C(F)(F)Cl)n2n1 720075 TUPRIPVYSCNQIK-UHFFFAOYSA-N 440.262 5.047 0 50 IKAA CCOc1ccccc1Nc1nc(-c2sc(NC(=O)c3ccccc3)nc2C)cs1 888726 DHKIZPIDZINAAO-UHFFFAOYSA-N 436.562 5.970 0 50 IKAA COc1ccc(-n2c(SC(C)C)nc3c(c2=O)C2(CCCC2)Cc2ccccc2-3)cc1 2181962 QEIWXZBMDUSQHN-UHFFFAOYSA-N 432.589 5.777 0 50 IKAA CC1(C)O[C@H](C(Cl)(Cl)Cl)Nc2c(Br)cc(Br)cc21 2191659 ICIIGTCYGXQHQW-SECBINFHSA-N 438.374 5.585 0 50 IKAA COC(=O)c1c(NC(=O)c2ccc(OC(F)F)cc2)sc2c1CC[C@H](C(C)(C)C)C2 2735477 XRSHZKAJYLXSJW-ZDUSSCGKSA-N 437.508 5.539 0 50 IKAA COc1c(Br)cccc1C1N(c2ccc(C)cc2)CCN1c1ccc(C)cc1 3132935 SOISMXBOHGQIBL-UHFFFAOYSA-N 437.381 6.100 0 50 IKAA Cc1ccc(NC(=O)NCCNc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)cc1 8445669 MCUZXVQCELIAPW-UHFFFAOYSA-N 441.573 6.496 0 50 IKAA O=C(COc1ccc(C2CCCCC2)cc1)Nc1ccc(NC(=O)Cc2ccccc2)cc1 8904609 DDENNPAJUIFIQT-UHFFFAOYSA-N 442.559 5.933 0 50 IKAA CC(C)=CCC[C@@H](C)CN1CCC(n2nccc2NC(=O)c2ccccc2Cl)CC1 14975119 CVEJESBCASOLGW-LJQANCHMSA-N 429.008 5.808 0 50 IKAA C[C@@H]1CCC[C@@H](N(C)/C(Sc2ccccc2)=C(/C(Cl)=C(Cl)Cl)[N+](=O)[O-])C1 16134203 JGNUTSMIXPTDHH-TXXBVZAJSA-N 435.804 6.621 0 50 IKAA Brc1cccc2c1cnn2C(c1ccccc1)(c1ccccc1)c1ccccc1 169620358 YVFFQMSECYOEPY-UHFFFAOYSA-N 439.356 6.639 0 50 IKAA C[C@H]1[C@H](C)CCC[C@H]1NC(=O)CCCC(=O)Nc1ccc(OCCc2ccccc2)cc1 245253547 HASBTLLFIJYYAW-TYBLODHISA-N 436.596 5.358 0 50 IKAA C[C@H](c1ccc(F)c(F)c1)N(C)C(=O)N[C@@H]1CCC[C@H]1c1ccccc1C(F)(F)F 1875306154 VPKHOIAVFUZMSI-JOTOCRJQSA-N 426.429 6.022 0 50 IKAA O=S(=O)(Oc1cccc2cccnc12)c1cc(Cl)c(Cl)cc1Br 1875323086 WMRZUSOHMHJALY-UHFFFAOYSA-N 433.110 5.072 0 50 IKAA CC(C)CC1(C(=O)N2CCC[C@@H]([C@@H]3CCN(c4nccc(C(C)(C)C)n4)C3)C2)CCCC1 1875337768 FLTHQUMCNMEMJX-FGZHOGPDSA-N 440.676 5.446 0 50 IKAA COc1ccc(-c2cc(C(=O)NCc3ccc(Oc4cccc(Cl)c4C)cc3)no2)cc1 2050025083 RXKKVOILUJCATR-UHFFFAOYSA-N 448.906 6.034 0 50 IKAA COc1ccc(NC(=O)c2c(NC(=O)c3cccs3)sc3c2CCCC3)c(OC)c1 644075 VQKCQFFZJFHNOY-UHFFFAOYSA-N 442.562 5.210 0 50 IKAA Cc1ccccc1-c1nc2cc(NC(=S)NC(=O)c3cccc(OC(C)C)c3)ccc2o1 1171558 NKYZAJBTMYJIRZ-UHFFFAOYSA-N 445.544 5.717 0 50 IKAA O=C(NC(=S)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1)c1cc2ccccc2o1 1175654 PQEJPHBYFHFIML-UHFFFAOYSA-N 447.903 6.021 0 50 IKAA Clc1ccc(-n2c(SCc3nc4ccccc4s3)nnc2-c2cccs2)cc1 2671181 ZHRHNBHGZHTALQ-UHFFFAOYSA-N 441.006 6.551 0 50 IKAA COc1cccc(-n2c(S)nnc2-c2cccc(COc3ccc(C(C)C)cc3)c2)c1 2793687 XIVFIZVKDFQJPD-UHFFFAOYSA-N 431.561 5.934 0 50 IKAA CCC(C)(C)[C@@H]1CCc2c(sc3ncn4nc(-c5nn(C)c(C)c5Cl)nc4c23)C1 2799676 VOSBVBSRDAKWCS-GFCCVEGCSA-N 428.993 5.242 0 50 IKAA CC(C(=O)Nc1ccc(O)c(-c2nc3ccccc3o2)c1)(c1ccccc1)c1ccccc1 2972479 JHISJAFSOVXCOO-UHFFFAOYSA-N 434.495 6.145 0 50 IKAA COc1ccc(Cl)cc1C(=O)NC(=S)Nc1nc(-c2ccc(Cl)cc2)cs1 2985371 NPCAXXGGIJGGSF-UHFFFAOYSA-N 438.361 5.252 0 50 IKAA COc1ccc(C(=O)N2CCC(c3ccccc3)CC2)cc1C12CC3CC(CC(C3)C1)C2 4788436 QPFCCXZTTIIPHR-UHFFFAOYSA-N 429.604 6.183 0 50 IKAA O=C([C@@H]1CCCN(Cc2cccc(Oc3ccccc3)c2)C1)N1CCc2ccccc2C1 5650094 BFSXUYWOVSCLNN-RUZDIDTESA-N 426.560 5.276 0 50 IKAA CC(C)c1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4ccccc4o3)c2)cc1 9846226 KOCZJBDTSBMAFM-UHFFFAOYSA-N 449.963 6.398 0 50 IKAA O=C(C1CC1)N1CCOc2c(cc(-c3cccc(Cl)c3)cc2OC[C@@H]2CCCCO2)C1 14975028 DFPNDXHJASGJBA-QFIPXVFZSA-N 441.955 5.086 0 50 IKAA O=C(CCN1Cc2ccccc2O[C@@H](c2ccccc2)C1)N1CCCC[C@@H]1c1nccs1 14991942 UOIYYTHRBJOCPP-ISKFKSNPSA-N 447.604 5.223 0 50 IKAA CC1=C(C)C[C@@H](C(=O)Nc2sccc2C(=O)Nc2ccc(Cl)cc2)[C@@H](C(=O)O)C1 17098227 CILRTPSCUCEWGO-SJORKVTESA-N 432.929 5.040 0 50 IKAA O=C(NCc1cn(-c2ccccc2)nc1-c1ccccc1)c1sc2ccccc2c1Cl 137860960 GDPZPGXFHMBGOY-UHFFFAOYSA-N 443.959 6.337 0 50 IKAA Cc1nc(C(C)(C)NC(=O)c2cc(C3CC3)nc3c2c(C)nn3C(C)(C)C)sc1C 170633523 SJJUGBPINKNSKE-UHFFFAOYSA-N 425.602 5.111 0 50 IKAA CN(C[C@@H](O)COc1ccc(C(C)(C)c2ccccc2)cc1)[C@H]1CCCc2ccccc21 239412568 SWALGPRZWCNYDD-NAKRPHOHSA-N 429.604 5.762 0 50 IKAA O=C1CC[C@H](c2ccc(NCc3ccc(Oc4cccc(Br)c4)cc3)cc2)N1 2325862177 LVDLGDWHCWHLRL-JOCHJYFZSA-N 437.337 5.805 0 50 IKAA O=C(Nc1nccs1)c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1 752916 HXHDRCJFZWLKKX-UHFFFAOYSA-N 425.311 5.011 0 50 IKAA CN(c1ccccc1C(=O)Nc1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1 1120002 FXOWBKPZENEYJK-UHFFFAOYSA-N 435.332 5.071 0 50 IKAA O=C1c2ccc(Oc3ccc(Br)cc3)cc2C(=O)N1c1ccccc1Cl 1120905 AMZLKWONXYQWNL-UHFFFAOYSA-N 428.669 5.695 0 50 IKAA Cc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)c1cccc(OC(C)C)c1 1173691 ATCIBIFBZOCDJI-UHFFFAOYSA-N 445.544 5.717 0 50 IKAA Cc1ccc(NC(=O)Nc2ccc(Cl)cc2)c(NC(=O)Nc2ccc(Cl)cc2)c1 1213940 PCWXCQCMCINWCC-UHFFFAOYSA-N 429.307 6.590 0 50 IKAA O=C(Nc1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1)c1cccc2ccccc12 2054907 VXCUEVFGVCCFLA-UHFFFAOYSA-N 433.294 7.207 0 50 IKAA Cc1scc(C(=O)Nc2scc(-c3ccc(Cl)cc3Cl)c2C(N)=O)c1C 2795247 WNRSODMTERSOEL-UHFFFAOYSA-N 425.362 5.751 0 50 IKAA CCOc1ccc([C@H](CC(=O)O)NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)cc1 3624746 FOZCKDXWFYDCOW-UPVQGACJSA-N 435.545 5.251 0 50 IKAA CCOC(=O)c1c(-c2cccs2)csc1NC(=O)c1cc2ccccc2oc1=O 8387404 SHWVNIVYYKKYAI-UHFFFAOYSA-N 425.487 5.012 0 50 IKAA Cc1ccc(NC(=O)C2CCN(c3nc(-c4ccc(C(C)C)cc4)no3)CC2)c(Cl)c1 8598501 GVCMPCROMODWEZ-UHFFFAOYSA-N 438.959 5.677 0 50 IKAA Cc1cc(C(=O)N2CCC(C(=O)Nc3ccc(Oc4ccccc4F)cc3)CC2)c(C)o1 11662160 FHYUNWNCEKSACH-UHFFFAOYSA-N 436.483 5.319 0 50 IKAA COc1ccc(C(=O)N2CCCC2)c(OC2CCN(C[C@@H](C)CCC=C(C)C)CC2)c1 11879246 JNSQJMZSQBLVTR-NRFANRHFSA-N 428.617 5.157 0 50 IKAA Cn1c(COc2ccc(Cl)cc2Cl)nnc1SCc1ccc(Cl)c(Cl)c1 19648433 ZYIGPZSWMSUWFO-UHFFFAOYSA-N 449.190 6.300 0 50 IKAA Cc1c(-c2nn(-c3cc(Cl)cc(Cl)c3)c(-c3cnn(C)c3C)c2Cl)cnn1C 20617881 ZCWONGWBULGLST-UHFFFAOYSA-N 435.746 5.250 0 50 IKAA C[C@H](N)[C@H](c1ccccc1)P1Cc2ccc3ccccc3c2-c2c(ccc3ccccc23)C1 43763979 BHRXRWRXVSJNML-JCOAXYOVSA-N 445.546 8.244 0 50 IKAA CCCCOc1ccc(C(=O)N2CCC[C@H]2c2nc(-c3ccccc3Cl)no2)cc1 169754575 NLPHZILPMDWFRZ-FQEVSTJZSA-N 425.916 5.546 0 50 IKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4CC[C@H]([C@H](C)CCC=C(C)C)[C@]4(C)CC(=O)[C@@H]32)C1 257347290 CMEBYDLSQUFGEM-YVHVDXDRSA-N 440.668 7.059 0 50 IKAA CCCc1cc(=O)oc2cc(C)cc(OC(=O)[C@@H](CCC(C)C)NC(=O)OC(C)(C)C)c12 1772492538 UFBRGZWVXDVXCY-GOSISDBHSA-N 445.556 5.289 0 50 IKAA Cc1ccc(C(=O)N(Cc2ccc(OCc3ccc(Cl)cc3)cc2)c2ccccn2)cc1 1857799309 WCXCXDOYAUYOQV-UHFFFAOYSA-N 442.946 6.469 0 50 IKAA COc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2-c2ccccc2)c(Cl)c1Cl 2325817147 VTBGIMXBPDWCMV-AWEZNQCLSA-N 436.360 5.709 0 50 IKAA CNC(=O)c1ccccc1[C@@H](c1ccccc1)[C@@H](O)c1ccc(OCc2ccccc2)cc1 641283 AQUFUTNOSNFEKQ-IZLXSDGUSA-N 437.539 5.491 0 50 IKAA O=C(Nc1cccc2ccccc12)c1nc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1 756432 OQSQGYXRSWJRDH-UHFFFAOYSA-N 433.393 5.216 0 50 IKAA O=C(Nc1ccc(Cl)c(Cl)c1)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1 827116 AIFREPMEZZSHFY-UHFFFAOYSA-N 441.196 5.567 0 50 IKAA Cc1ccc(F)cc1NC(=O)CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1 917978 ZHOYONDDWQXKAI-UHFFFAOYSA-N 425.407 5.324 0 50 IKAA O=C(Nc1cccc(-c2cnc3ccccc3n2)c1)c1cccc(NC(=O)c2ccco2)c1 1074626 OCYRHHJRAFSQDS-UHFFFAOYSA-N 434.455 5.394 0 50 IKAA Cc1cc(-n2nc3ccccc3n2)c2oc(SCc3nnc(-c4ccccc4)o3)nc2c1 1125309 GNRATXJRWGGFHQ-UHFFFAOYSA-N 440.488 5.212 0 50 IKAA Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=S)NC(=O)/C=C/c1ccco1 1182665 KJUMGBJBKLSMAH-VQHVLOKHSA-N 437.908 5.576 0 50 IKAA O=C(Nc1ccccc1-c1nc2ccccc2s1)c1cccc(OCc2ccccc2)c1 2842978 FWNCMTNVZXGVDZ-UHFFFAOYSA-N 436.536 6.795 0 50 IKAA O=C1OC(c2ccc(Cl)cc2)=N/C1=C/c1ccc(OCc2c(F)cccc2Cl)cc1 2986551 WOLARNTVUKLHKT-CIAFOILYSA-N 442.273 6.056 0 50 IKAA Cc1nc(C)c(CN2CCC[C@H](C(=O)Nc3ccc(-c4cccc(F)c4)cc3)C2)nc1C 12464852 UHWOTMXLWTUBPO-QFIPXVFZSA-N 432.543 5.059 0 50 IKAA CCNC(=O)/C(=C\c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=O)c1ccc(C)cc1 19833808 TXEQJZWXSPQTDO-DEDYPNTBSA-N 443.330 5.469 0 50 IKAA O=C(NCc1ccco1)/C(=C/c1cccc(Oc2ccccc2)c1)NC(=O)c1ccccc1 19879938 XZFAITWNTJDVGU-BWAHOGKJSA-N 438.483 5.159 0 50 IKAA Clc1ccc2c(c1)[C@H]1CC(c3ccccc3)=NN1[C@@H](c1ccccc1Br)O2 19881008 UDAWBTGUIFEASQ-IFMALSPDSA-N 439.740 6.345 0 50 IKAA CN(Cc1cccc(-c2ccncc2)c1)C(=O)Oc1ccc(-c2ccc(C(N)=O)cc2)cc1 27647201 QTWNORFUQILKJL-UHFFFAOYSA-N 437.499 5.145 0 50 IKAA in-vitro C[C@@H](c1nnc(-c2ccccc2F)s1)N1CCO[C@H](c2ccccc2Br)C1 170599939 MVLKWFWRFVOSGB-UGSOOPFHSA-N 448.361 5.241 0 50 IKAA C[C@@H]1[C@H](O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@]3(C)CC[C@@]4(C)CCC(C)(C)C[C@H]4[C@@]3(C)CC[C@]21C 248341979 XCDQFROEGGNAER-ALYSPDBLSA-N 428.745 8.249 0 50 IKAA biogenic COc1cc(OC)c2nc(N3CCC(O)(c4cccc(C(F)(F)F)c4)CC3)cc(C)c2c1 1529161398 HMZMRNSMNKGTTA-UHFFFAOYSA-N 446.469 5.067 0 50 IKAA O=C(Nc1ccccc1)Nc1ccc(C(=O)Nc2ccc(Nc3ccccc3)cn2)s1 1875353533 WXEYBUNQECLUEZ-UHFFFAOYSA-N 429.505 5.783 0 50 IKAA O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(-c2ccccc2)cc1 670543 IXHLUMUDVPSYSE-UHFFFAOYSA-N 434.561 5.171 0 50 IKAA COc1ccc(-c2csc(Nc3ccc(I)cc3)n2)cc1F 855370 XRPATKOSVKOKTR-UHFFFAOYSA-N 426.254 5.306 0 50 IKAA C[C@H]1CCc2c(sc3ncn4c(SCC(=O)c5ccc(Cl)cc5)nnc4c23)C1 985953 XBMMFPJWTZQLNR-NSHDSACASA-N 428.970 5.092 0 50 IKAA O=C(OCc1ccccc1Cl)c1cccc(-c2nnn(Cc3ccccc3Cl)n2)c1 3627341 CJJGZTHTQLVSGO-UHFFFAOYSA-N 439.302 5.052 0 50 IKAA CC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(CSc2ccc(C)cc2)cc1 8670234 YBELLFWODGGSKU-LJQANCHMSA-N 432.589 6.068 0 50 IKAA aggregator COc1ccc(OC)c(CNc2nc(C)c(-c3ccn(Cc4ccsc4)n3)s2)c1 12509618 LEXDJZKXDJIFPS-UHFFFAOYSA-N 426.567 5.054 0 50 IKAA CCCCCc1ccc(OCCOCC[n+]2cn(C)c3ccccc32)c(CCCCC)c1 15961130 STZGXWGAWPGTEZ-UHFFFAOYSA-N 437.648 6.027 0 50 IKAA COC(=O)c1c(NC(=O)[C@@H]2CC(C)=C(C)C[C@H]2C(=O)O)sc(C)c1-c1ccc(C)cc1 19634455 LISNNXXTTZBZGY-QZTJIDSGSA-N 441.549 5.204 0 50 IKAA COc1ccc(-c2cc(C(F)F)c3c(=O)[nH]c(=S)n(-c4cccc(C)c4)c3n2)cc1 20615554 SJHQRRZSRXZWBX-UHFFFAOYSA-N 425.460 5.365 0 50 IKAA O=C(O)CC[C@H]1CC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1 100015572 XCGJIFAKUZNNOR-QCKZDCLWSA-N 442.911 5.342 0 50 IKAA investigational CSc1nc2n(n1)[C@H](c1ccc(Br)cc1)C=C(c1ccc(Cl)cc1)N2 100717379 OHMLIDYFXQCEFR-INIZCTEOSA-N 433.762 5.472 0 50 IKAA O=C(C[C@@H](O)c1ccccc1)N[C@@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl 2325825433 PUBSIKRNQAFNHB-QPPBQGQZSA-N 442.342 5.258 0 50 IKAA Cc1oc2cc(OC(=O)c3ccccc3)ccc2c(=O)c1-c1ccc2c(c1)OCCCO2 947086 APETYTJCURJLKE-UHFFFAOYSA-N 428.440 5.149 0 50 IKAA biogenic CCC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cc(Cl)ccc3C)C(=O)[C@H]12 1168193 UGROLCMXIFZHQM-ZCOIRKDISA-N 427.931 5.609 0 50 IKAA Cc1ccc2nc(-c3ccc(NC(=O)c4sc5ccccc5c4Cl)cc3)sc2c1 2086599 YVOGTIAWGOJYJD-UHFFFAOYSA-N 434.973 7.392 0 50 IKAA COc1ccc(C(=O)Nc2cccc(C(=O)N(C3CCCCC3)C3CCCCC3)c2)cc1 2872331 QGKPPWHBPPWDJT-UHFFFAOYSA-N 434.580 6.055 0 50 IKAA CSc1nnc2c(n1)O[C@@H](c1cccc(Cl)c1)Nc1ccc(Br)cc1-2 2878538 UIYUTELXSCQWGZ-HNNXBMFYSA-N 435.734 5.180 0 50 IKAA O=C(COc1c(Cl)cc(Cl)cc1Cl)Nc1ccc(Br)cc1Cl 4543214 KKBCKKXWKLIUKP-UHFFFAOYSA-N 443.939 6.080 0 50 IKAA Cc1cccc(CNC(=O)[C@H]2CC23CCN(Cc2cccc(Oc4ccccc4)c2)CC3)n1 11790953 COOSXOAXYUODNI-AREMUKBSSA-N 441.575 5.101 0 50 IKAA COCc1ccc(CN2CCc3c([nH]c4ccccc34)[C@H]2c2cccc(OC)c2OC)o1 12303460 GCNPKHRHTMMXFU-RUZDIDTESA-N 432.520 5.072 0 50 IKAA COc1ccccc1CN1CCC(CN(CC(C)C)C(=O)c2ccc3[nH]ccc3c2)CC1 12455157 BLJCMYRLAVEHSR-UHFFFAOYSA-N 433.596 5.187 0 50 IKAA S=C(Nc1ccn(Cc2ccc(Cl)cc2Cl)n1)Nc1cccc(Cl)c1Cl 13329373 RFOTURGACAARQT-UHFFFAOYSA-N 446.190 6.354 0 50 IKAA Cc1ncc(Cc2ccccc2)c([C@@H]2CCCN(C(=O)c3ccc(OC(C)C)cc3)C2)n1 14989014 BUJYIPJEDGQXEU-HSZRJFAPSA-N 429.564 5.183 0 50 IKAA Cc1cc(NC(=S)Nc2ccc(Cl)cc2Cl)nn1Cc1ccc(Cl)cc1 16361195 MTZZSKSYHGBORP-UHFFFAOYSA-N 425.772 6.009 0 50 IKAA Cc1ccc(C2=NN(c3nc(-c4ccc(C)cc4)cs3)[C@@H](c3ccc(Cl)cc3)C2)cc1 16667607 MHBYAXFMRCZVKG-RUZDIDTESA-N 444.003 7.436 0 50 IKAA Cc1ccc2nc(-c3cccnc3)cc(C(=O)Nc3nc(-c4ccccc4)c(C)s3)c2c1 17100492 MGGFSTCVATYQQY-UHFFFAOYSA-N 436.540 6.289 0 50 IKAA CCc1nn2c(ncc3c(=O)n(-c4ccc(C(C)=O)cc4)ccc32)c1-c1cccc(Cl)c1 19962598 OKMCMALLNSNMSO-UHFFFAOYSA-N 442.906 5.119 0 50 IKAA Cc1cc(Br)c(Cl)cc1N1C(=O)[C@@H]2CC[C@H](c3ccccc3)C[C@H]2C1=O 239235424 VXXMOYSZEUWRGL-ARFHVFGLSA-N 432.745 5.484 0 50 IKAA COCCNC(=O)c1ccccc1Nc1nc(-c2ccccc2)c2cc(Cl)ccc2n1 253433583 YWAUUSFNLWCXFV-UHFFFAOYSA-N 432.911 5.070 0 50 IKAA Cc1cc(C)cc(OCCn2c([C@@H]3CCCN3C(=O)c3ccco3)nc3ccccc32)c1 1857525821 DPQGXEWCKBPLHH-QHCPKHFHSA-N 429.520 5.302 0 50 IKAA Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)[C@H]3C[C@H]3c3ccc(Cl)cc3)cc2)cc1 653495 JDVCPTPPDIHRHW-VXKWHMMOSA-N 440.952 5.191 0 50 IKAA COc1ccc(-c2csc(N3CCN(c4nc(-c5ccccc5)cs4)CC3)n2)cc1 1059164 OVGXSKCZYHLZKP-UHFFFAOYSA-N 434.590 5.269 0 50 IKAA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccccc3F)c2C(=O)N2CCCC2)C1 1172355 HGDRCMFWRJXTJK-OAHLLOKOSA-N 428.573 5.527 0 50 IKAA Cc1cc(I)ccc1NC(=O)CCCOc1ccc(Cl)cc1 1773666 ICEVHCIHEKXOFR-UHFFFAOYSA-N 429.685 5.051 0 50 IKAA COc1ccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2ccc(Cl)cc2)cc1 4201892 AYPMXCIGTQUCFB-BJKOFHAPSA-N 442.906 5.153 0 50 IKAA Cc1sc2c(c1C)c(=O)n(-c1cccc(C(F)(F)F)c1)c(=O)n2Cc1ccc(F)cc1 8593243 YNDZIBMIOQMAFD-UHFFFAOYSA-N 448.441 5.037 0 50 IKAA Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1nnc(Cc2ccc(Cl)cc2)s1 9358460 GSNYPQINNIPFKR-UHFFFAOYSA-N 445.331 5.651 0 50 IKAA aggregator O=C(Nc1ccc2c(c1)OCO2)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 9589365 NWYCQWVCRPBIQY-UHFFFAOYSA-N 445.478 5.945 0 50 IKAA CCCCc1nc(CN2CCc3c([nH]c4ccccc34)[C@@H]2c2cccc(OC)c2OC)c[nH]1 11664164 FNTYBSYMOJAUGE-SANMLTNESA-N 444.579 5.399 0 50 IKAA O=C(c1cc(-c2ccccn2)nc2c(Cl)cccc12)N1CCC(Cc2ccccc2)CC1 19635106 XHJBRAVPJLCLMV-UHFFFAOYSA-N 441.962 6.045 0 50 IKAA CCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(OC(=O)c5ccccc5)ccc4[C@H]3CC[C@]12C 31291895 MKYFGNOOEKZNPW-ZRJUGLEFSA-N 446.587 6.474 0 50 IKAA in-vitro COc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC(=O)[C@H](C)c1ccc(C[C@H]2CCCC2=O)cc1 252479448 BFIWXCINVKVDRY-CVBYOTHMSA-N 444.575 5.386 0 50 IKAA O=C(O[C@H](c1nc2ccccc2o1)C(F)(F)F)c1ccc(C2SCCS2)cc1 328591127 XFETUVPBFCQJJU-OAHLLOKOSA-N 425.453 5.767 0 50 IKAA CC(C)CNC(=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 1857525701 ZLYQIMSFKCNNRR-QILQSDMXSA-N 447.704 5.166 0 50 IKAA O=S(=O)(Nc1cccc(-c2cn3ccccc3n2)c1)c1ccc(-c2ccccc2)cc1 1067609 JQWAQLOFAVPOCC-UHFFFAOYSA-N 425.513 5.469 0 50 IKAA CC(=O)O[C@@H](C(=O)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21)c1ccccc1 1072957 JEBRDMJUKDSQIY-OAQYLSRUSA-N 443.446 6.139 0 50 IKAA Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)Nc3cccc(C(F)(F)F)c3)cc2)c1 1123578 ARZACPJOQADZQK-UHFFFAOYSA-N 448.466 5.375 0 50 IKAA CCc1ccc(NC(=O)CSc2nnc(SCc3ccc(OC)cc3)s2)cc1 1243906 ZLTVBJDHOQKPCA-UHFFFAOYSA-N 431.608 5.132 0 50 IKAA COc1ccc([C@H]2[C@@H](Oc3ccc(Cl)cc3)C(=O)N2c2ccc(C)c(C)c2)cc1OC 1439861 JDUYQSHHONGQLF-BJKOFHAPSA-N 437.923 5.510 0 50 IKAA O=C(O)c1c(Sc2ccccc2)c2cc(Cl)ccc2n1Cc1ccc(Cl)cc1 1492396 VUPOTURDKDMIGQ-UHFFFAOYSA-N 428.340 6.846 0 50 IKAA aggregator,in-vitro CC(C)OC(=O)c1c(NC(=O)c2c(F)c(F)c(F)c(F)c2F)sc2c1CCCC2 2092821 BBYKLESHQJQVSN-UHFFFAOYSA-N 433.398 5.140 0 50 IKAA Cc1ccc2nc(-c3ccc(NC(=O)c4c(F)c(F)c(F)c(F)c4F)cc3)sc2c1 2100466 OPBCTKSLXYNJEW-UHFFFAOYSA-N 434.389 6.220 0 50 IKAA CCCOC(=O)c1c(NC(=O)c2cccnc2)sc(C)c1-c1ccc(CC(C)C)cc1 2105437 XVGWFHOFAMJTNO-UHFFFAOYSA-N 436.577 6.136 0 50 IKAA CCCOC(=O)c1c(NC(=O)c2ccc(OC)cc2)sc(C)c1-c1cc(C)ccc1C 2107710 QHVKDSMJUJKCFY-UHFFFAOYSA-N 437.561 6.168 0 50 IKAA CCOC(=O)c1c(NC(=O)c2c(F)c(F)c(F)c(F)c2F)sc2c1CCCCC2 2736577 OEYIFWOZPMIVFT-UHFFFAOYSA-N 433.398 5.142 0 50 IKAA CCOC(=O)c1c(NC(=O)c2c(Cl)cccc2Cl)sc2c1CCCCCC2 2737856 BGODKEFQUAUFLP-UHFFFAOYSA-N 426.365 6.143 0 50 IKAA CC(C)c1ccc(O)c(NC(=S)NC(=O)c2cccc3c(Br)cccc23)c1 9064582 RQXMLUGYOCXJTP-UHFFFAOYSA-N 443.366 5.558 0 50 IKAA COc1ccccc1CN1CCC([C@@H](Cc2ccccc2)N(C)C(=O)c2cccs2)CC1 11786474 NQSDSQKWWLELSW-XMMPIXPASA-N 448.632 5.352 0 50 IKAA O=C(c1cncs1)N(Cc1ccncc1)Cc1cccc(OCCc2ccc(F)cc2)c1 11910980 JZRYTESXBADGST-UHFFFAOYSA-N 447.535 5.141 0 50 IKAA Cc1nc(NCc2c[nH]nc2-c2ccccc2)sc1-c1ccn(CCc2cccs2)n1 12246231 BCCDUHPHKUKGRD-UHFFFAOYSA-N 446.605 5.621 0 50 IKAA Cc1ccc(-c2nn(-c3nc(C(F)F)cc(C4CC4)n3)c(-c3ccc(C)cc3)c2C)cc1 13643517 ZFKMPSBLCWYMHN-UHFFFAOYSA-N 430.502 6.737 0 50 IKAA Cc1ccc2nc(-c3ccc(C)c(C)c3)cc(C(=O)N3CCN(c4ccccc4)CC3)c2c1 17099661 ZWIKYNYRRODEER-UHFFFAOYSA-N 435.571 5.789 0 50 IKAA Cc1ccc2nc(NC(=N)NC(=O)N3c4ccccc4Sc4ccccc43)nc(C)c2c1 17249694 HWWYFDPOCUXWPV-UHFFFAOYSA-N 440.532 5.606 0 50 IKAA aggregator Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CN1CCC([C@H](O)c2cccs2)CC1 20208177 GVBCOOOEUMHINK-FQEVSTJZSA-N 436.499 5.676 0 50 IKAA c1ccc(CCCC2CCN(CCN3CCC(CCCc4ccccc4)CC3)CC2)cc1 39712881 ZXRJUECFRJEVQG-UHFFFAOYSA-N 432.696 6.456 0 50 IKAA CC(=O)c1c(C)nc2sc(C(=O)Nc3ccccc3)c(N)c2c1/C=C/c1ccccc1 951723496 WBERSQIZZUBZSW-BUHFOSPRSA-N 427.529 5.812 0 50 IKAA Cc1cc(CNC(=O)Cc2csc(-c3cccs3)n2)cc(NC(=O)OC(C)(C)C)c1 1875329960 MKQIDWNIXADVPI-UHFFFAOYSA-N 443.594 5.386 0 50 IKAA Cc1cc(-n2c(SCC(=O)Nc3ccccc3)nnc2-c2cccnc2)ccc1Cl 1049026 JZCUOOVXMCFWNN-UHFFFAOYSA-N 435.940 5.022 0 50 IKAA CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2cccc(Oc3ccccc3)c2)NC(=S)N1 1188950 MKTPKSLBZWNMEK-JOCHJYFZSA-N 433.508 5.050 0 50 IKAA O=C(CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)c1ccc(Cl)cc1 2674861 DNWBUPWVAVCEKM-UHFFFAOYSA-N 449.919 5.291 0 50 IKAA CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc(I)cc2Cl)cc1 2852546 JFUIYEXRMQJZOE-GFCCVEGCSA-N 443.712 5.476 0 50 IKAA Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc(Cl)c3C)ccc2C)c1 2881122 IXXIIFXVDJCMAR-UHFFFAOYSA-N 428.941 5.318 0 50 IKAA Cc1c(NC(=S)NC(=O)c2cccc(Cl)c2)cccc1-c1nc2ccccc2s1 2979391 WJMXCJUJIXVQJA-UHFFFAOYSA-N 437.977 6.052 0 50 IKAA Cc1ccc(C2=N/C(=C/c3ccccc3OC(=O)c3cccc4ccccc34)C(=O)O2)cc1 2980563 DKCAKSWPXCRSIG-JJIBRWJFSA-N 433.463 5.712 0 50 IKAA CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@@]1(C)Cc1ccc(Br)cc1 3994929 FJNJHZQMQRVZEE-GOSISDBHSA-N 442.140 5.156 0 50 IKAA in-vitro Cc1cc(C(C)(C)C)cc(S(=O)(=O)Nc2ccc(C(=O)N3CCC(C)CC3)cc2)c1C 6768359 MMHBJCHKONHHQO-UHFFFAOYSA-N 442.625 5.274 0 50 IKAA COc1cc(C(=O)Nc2cccc(-c3nc4cc(Cl)ccc4o3)c2)cc(OC)c1OC 8448803 JBEDPIDUKHZCCG-UHFFFAOYSA-N 438.867 5.426 0 50 IKAA COc1cc2nc(N(C)C)c(CN[C@H](C)c3cccc4ccccc34)cc2c(OC)c1OC 11975761 HDONFTRRQHGSCL-QGZVFWFLSA-N 445.563 5.331 0 50 IKAA Cc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(C(=O)[C@@H]3CC=CCC3)CC2)c1 14992354 BMADPUCVZFCHOC-HSZRJFAPSA-N 438.575 5.576 0 50 IKAA COc1ccc(CNc2nc(C)c(-c3ccn(CCc4cccs4)n3)s2)cc1OC 15069319 BGZRWGDXMBTEFG-UHFFFAOYSA-N 440.594 5.249 0 50 IKAA CCOc1ccc(NC(=O)CSc2nnc([C@@H]3C[C@@H]3c3ccc(C)cc3)n2CC)cc1 17100664 RHUGGTJYJPLZHO-NHCUHLMSSA-N 436.581 5.007 0 50 IKAA COC(=O)c1cc2ccc1CCCCCCc1ccc(cc1C(=O)OC)CCCCCC2 25692491 NATFJQXFULUBFY-UHFFFAOYSA-N 436.592 6.264 0 50 IKAA c1ccc(CNc2nccc3c2c2ncnc(-c4ccccc4)c2n3Cc2ccccc2)cc1 35930428 BJYJXAPRMFIHDK-UHFFFAOYSA-N 441.538 6.307 0 50 IKAA CC(C)[C@@H](CC(=O)N1CCCCC1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 253411713 OZQOUHYYOATZQA-GOSISDBHSA-N 435.520 5.013 0 50 IKAA biogenic COC(=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 256980730 WHMGDIMLSAAHJQ-CMMXEVFZSA-N 444.700 8.179 0 50 IKAA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@]3(C)[C@@H](O)C[C@]21C 257348935 KBGIMRBNWHIPFZ-WDTZWESLSA-N 428.701 6.772 0 50 IKAA C1=C[C@@H]2[C@H]3[C@H]4[C@@H]5[C@H]([C@@H](Sc6ccccc6)C[C@@H]5[C@@H]5C[C@@H](Sc6ccccc6)[C@@H]2[C@H]54)[C@H]13 257356895 KYDKKYBHLBUISE-MWOVDBGESA-N 428.666 6.888 0 50 IKAA COc1cccc([C@@]2(C)CCN(C(=O)c3cc4c(C)nn(-c5ccc(F)cc5)c4s3)C2)c1 1776002995 PKEWMBQRBUSGAJ-VWLOTQADSA-N 449.551 5.347 0 50 IKAA Cc1cc(OS(=O)(=O)c2cc(Cl)c(Cl)cc2Br)ccc1C(C)C 1875324590 FAFDAEOXLDNJIZ-UHFFFAOYSA-N 438.170 5.955 0 50 IKAA O=C(Nc1c(Br)cccc1Br)c1ccccc1Br 641378 GUOLIHILMFEXOV-UHFFFAOYSA-N 433.925 5.226 0 50 IKAA COc1ccc(C(=O)N(Cc2nc(-c3ccc(C)cc3)no2)C2CCCCC2)cc1OC 1059955 OZXGWVJEOJGCGS-UHFFFAOYSA-N 435.524 5.037 0 50 IKAA Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4)cc3s2)c(C)c1 1205503 TUSHYIRNXJUMFG-UHFFFAOYSA-N 447.585 5.896 0 50 IKAA CCOc1ccccc1NC(=O)c1c(NC(=O)c2cccs2)sc2c1CC[C@H](C)C2 1213797 WKUPCASHXKSZLQ-AWEZNQCLSA-N 440.590 5.838 0 50 IKAA Cc1ccc(-c2ccc(C(=O)Nc3cc(-c4nc5cccnc5o4)ccc3C)o2)cc1Cl 1418730 LHFPHCMSEGSGSJ-UHFFFAOYSA-N 443.890 6.672 0 50 IKAA CC1=C[C@@H](c2cnc(-c3ccccc3)c(C)c2)CN(C(=O)c2ccccc2)[C@H]1c1ccccc1 2070168 MVBXUYKCAZPUFX-PQHLKRTFSA-N 444.578 6.984 0 50 IKAA Cc1cc(NC(=O)c2ccc(COc3ccc(C(C)(C)C)cc3)o2)nn1Cc1ccccc1 2729925 JRXPQMQAJYTQNG-UHFFFAOYSA-N 443.547 5.962 0 50 IKAA Cc1cccc(NC(=O)c2cc(NC(=O)c3ccccc3Cl)ccc2N2CCCCC2)c1 2862442 KNUQPBBKGDSGIF-UHFFFAOYSA-N 447.966 6.143 0 50 IKAA Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4C)CC3)cc2)c(Cl)c1 2879711 CGLKKALPEYWNAM-UHFFFAOYSA-N 447.966 5.172 0 50 IKAA COc1cccc(NC(=O)CNC(=O)c2sc3cc(Cl)cc(Cl)c3c2Cl)c1 2880026 YQIJDHWOPVLXOR-UHFFFAOYSA-N 443.739 5.239 0 50 IKAA CCSc1nnc2c(n1)O[C@H](c1cccc(OCc3ccccc3)c1)Nc1ccccc1-2 2882501 YMTDWZMOPNSGNI-HSZRJFAPSA-N 442.544 5.733 0 50 IKAA COc1ccc(CC(=O)Nc2sc3c(c2C(=O)Nc2ccccc2C)CCCCC3)cc1 2967396 LHUNLNRCZJUJIO-UHFFFAOYSA-N 448.588 5.768 0 50 IKAA Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=O)c1ccc(-c2ccc(F)cc2)o1 2969427 NFOONFVKIMHGGN-UHFFFAOYSA-N 446.865 7.108 0 50 IKAA CCCOC(=O)c1ccc(NC(=O)c2ccc(-c3ccc(Br)cc3)o2)cc1 2996268 AGBABODSDRUNKM-UHFFFAOYSA-N 428.282 5.528 0 50 IKAA CCCCOC(=O)c1ccc(NC(=O)CSc2nc(-c3ccc(F)cc3)cs2)cc1 3000733 QFOIPZBBAXPATQ-UHFFFAOYSA-N 444.553 5.637 0 50 IKAA Cc1ccccc1NC(=O)c1cccc(NC(=O)c2cc(Cl)c(Cl)cc2C(=O)O)c1 8450043 DTIBQFNXOLOJOF-UHFFFAOYSA-N 443.286 5.505 0 50 IKAA Cc1ccc(C(=O)c2c(N)c(C(=O)Nc3cccc(C(F)(F)F)c3)c3ccccn23)cc1 8611824 LQXMFIJCDCJSIO-UHFFFAOYSA-N 437.421 5.332 0 50 IKAA Cn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCC(=O)c1ccccc1 9262648 RLEZORKBWNKVKA-UHFFFAOYSA-N 436.364 5.109 0 50 IKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2cccnc2)cc1 9465564 ZEXFRMAJXWTNFE-IFMALSPDSA-N 436.309 5.095 0 50 IKAA CSc1ccc(C(=O)[C@@H]2CCCN(Cc3ccc4cc(NC(C)=O)ccc4n3)C2)cc1 11820823 YHCQXDHKCFYIIV-HXUWFJFHSA-N 433.577 5.010 0 50 IKAA CC(=O)Nc1ccc(CN(Cc2cccnc2)C[C@@H]2CCCN(C3CCCCC3)C2)cc1 11937591 CYHHJKJBSWMOQA-VWLOTQADSA-N 434.628 5.087 0 50 IKAA Cc1cccc([C@@H]2CCCN(C(=O)CC[C@@]3(Cc4ccc(Cl)cc4)CCC(=O)N3)C2)c1 12040723 YGTNNDKUERAMFF-ATIYNZHBSA-N 438.999 5.026 0 50 IKAA CC(=O)c1cc(CN2CCCC[C@H]2C(=O)Nc2ccc(Oc3cccnc3)cc2)cs1 12315084 HWSGRAOFRUWQNT-QFIPXVFZSA-N 435.549 5.131 0 50 IKAA Cc1ccc(N2C(=N)S/C(=C\c3ccc(OCc4ccccc4F)cc3)C2=O)cc1C 12462207 JKVXOEJIXAJTBX-MWUCKACSSA-N 432.520 6.077 0 50 IKAA COc1cc(NC(=O)COc2ccc(C3CCCCC3)cc2)ccc1NC(=O)c1ccco1 16195961 DYZUDXGDACLHHM-UHFFFAOYSA-N 448.519 5.606 0 50 IKAA Cc1ncc(CN2CCC(C(=O)Nc3ccc(Oc4ccccc4F)cc3)CC2)s1 20119818 FNLUUFDHZSIWET-UHFFFAOYSA-N 425.529 5.234 0 50 IKAA O=c1[nH]c(=S)n(C2CC2)c2nc(-c3ccc(Cl)c(Cl)c3)cc(C(F)(F)F)c12 20615181 YJRHDEGZYXHRTD-UHFFFAOYSA-N 432.254 5.782 0 50 IKAA COc1cccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(Cl)cc2)c1 25581920 UXQGZXXFEUNYLH-JTHBVZDNSA-N 425.315 6.244 0 50 IKAA COc1ccc(-c2noc(CC3CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)n2)cc1 169759502 LGLAZJMERFWFHJ-UHFFFAOYSA-N 433.552 5.138 0 50 IKAA CC(=O)c1cccc(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@@H]2[C@@H](c2ccccc2)N3)c1 222378695 AEJLDPWRBAZTBC-GOZGONJHSA-N 436.555 6.438 0 50 IKAA O=C1C[C@@H](c2cccc(Oc3ncccn3)c2)c2cn(Cc3ccccc3)c3cccc(c23)N1 263584832 BIQHLEJILTYTTK-QFIPXVFZSA-N 446.510 5.746 0 50 IKAA biogenic CCOc1cc(CN[C@@H]2CCc3nc(C)cn3C2)ccc1OCC12CC3CC(CC(C3)C1)C2 1875356109 FXGFBIWIBQBFTJ-HUNSGVKRSA-N 449.639 5.290 0 50 IKAA CC(C)c1ccc(S(=O)(=O)Nc2nc([C@@H]3CCC[C@H](C(F)(F)F)C3)cs2)cc1 2325867407 VHWAYXCQXSZWMY-CABCVRRESA-N 432.533 5.903 0 50 IKAA CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)cc1 674238 APYZZEJDMWLEQP-UHFFFAOYSA-N 445.928 5.184 0 50 IKAA COc1ccccc1NC(=O)c1ccc(O[C@@H](C)C(=O)Nc2cc(Cl)ccc2C)cc1 937764 VARMXOWLEKRXRI-INIZCTEOSA-N 438.911 5.315 0 50 IKAA O=C(Nc1nc2c(s1)CCCC2)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12 1068425 SRHVSXOYQOVQLF-UHFFFAOYSA-N 429.501 5.218 0 50 IKAA Cc1ccc(CN2CCN(c3cc(C)nc4c(-c5ccc(Cl)cc5)cnn34)CC2)c(C)c1 2197843 JLONALBEKFTUAW-UHFFFAOYSA-N 445.998 5.297 0 50 IKAA O=C(Cc1ccccc1)N[C@H](Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl 2667198 VOCRQEFRQGFMQQ-HNNXBMFYSA-N 426.558 5.461 0 50 IKAA O=C(Nc1ccc(OCc2ccccc2)cc1)[C@@H](Sc1ccccc1)c1ccccc1 2856622 QGIBOKTZEUBDJR-SANMLTNESA-N 425.553 6.738 0 50 IKAA O=C(N[C@H](Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl)OCc1ccccc1 3137201 HWGXGXSAUNWMHS-AWEZNQCLSA-N 442.557 6.028 0 50 IKAA CN(C(=O)c1cccs1)[C@@H](Cc1ccccc1)C1CCN(C2Cc3ccccc3C2)CC1 12149771 GHEHYKYZOOJUDM-SANMLTNESA-N 444.644 5.311 0 50 IKAA O=C(Nc1cccc(-c2cccc(F)c2)c1)C1CCN(Cc2cccc3c2OCO3)CC1 12477169 LJTNXKDPBIXSQQ-UHFFFAOYSA-N 432.495 5.072 0 50 IKAA Cc1nn(-c2ccccc2)c2nc(C3CC3)cc(C(=O)Nc3ccc(Br)cn3)c12 13961302 XLQOBSCUWZBRQZ-UHFFFAOYSA-N 448.324 5.016 0 50 IKAA Cc1ccc(-c2cc(C(=O)Nc3nc4c(s3)CCCC4)c3cccc(C)c3n2)cc1C 17095556 CRVOBXDNAFHTSH-UHFFFAOYSA-N 427.573 6.415 0 50 IKAA Cn1c(SCc2csc(-c3cccc(C(F)(F)F)c3)n2)nnc1-c1cccs1 17102283 HOSOVPGZHOEJDA-UHFFFAOYSA-N 438.525 5.978 0 50 IKAA CCOc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2cccn2-c2ncccn2)cc1 23128823 YVYBIVIJPRIYAZ-HHHXNRCGSA-N 449.558 5.295 0 50 IKAA O[C@H](c1cc(C23CC4CC(CC(C4)C2)C3)nc2c(Cl)cc(Cl)cc12)[C@@H]1CCCCN1 32023165 YNGQUUFYBFKLNH-ZEHVDLJYSA-N 445.434 6.185 0 50 IKAA N=C1C(c2nc(-c3ccccc3)cs2)=C(O)CN1[C@@H]1CCCc2c1[nH]c1ccc(F)cc21 252536736 JKHBPJHVYOHXOT-HXUWFJFHSA-N 444.535 6.070 0 50 IKAA O=C(Nc1cccc(S(=O)(=O)Nc2ccccc2Cl)c1)c1cccc(F)c1Cl 463236352 GYXANLLMOZSKNF-UHFFFAOYSA-N 439.295 5.186 0 50 IKAA O=C(Nc1ccc(O)c(-c2nc3ccccc3s2)c1)[C@@H]1C[C@H](C2CCCCC2)CCN1 1875352391 FEJYPZWUTRHXQE-UTKZUKDTSA-N 435.593 5.556 0 50 IKAA Cc1ccccc1NC(=O)c1c(NC(=O)c2ccco2)sc2c1CC[C@H](C(C)(C)C)C2 643982 VIPFMFLAEIWKFB-INIZCTEOSA-N 436.577 6.305 0 50 IKAA O=C1C[C@H](c2cccc(Br)c2)c2cc(Br)c3ccccc3c2N1 861056 AZSOUADJDYQIMH-OAHLLOKOSA-N 431.127 5.839 0 50 IKAA O=C(CCSc1nnc2ccccn12)Nc1cccc(-c2nc3ccccc3s2)c1 1100439 XBHHFNNXDNJRFF-UHFFFAOYSA-N 431.546 5.127 0 50 IKAA COc1ccccc1NC(=O)c1c(NC(=O)c2cccs2)sc2c1CCCCC2 1104446 UQAXNFOQNQJSKN-UHFFFAOYSA-N 426.563 5.592 0 50 IKAA O=C(Nc1nnc(SCCOc2ccccc2)s1)Nc1ccc(Cl)cc1Cl 2345655 GRWNQMNBEHGHIS-UHFFFAOYSA-N 441.365 5.660 0 50 IKAA CCCCSc1nc2c(c(=O)n1CC1CCCC1)C1(CCCCC1)Cc1ccccc1-2 2361568 GVUSNFDCNULYHA-UHFFFAOYSA-N 436.665 6.751 0 50 IKAA biogenic CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O 2539566 DODHIGHXRDNRPP-SFHVURJKSA-N 440.323 5.093 0 50 IKAA in-vitro COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2cccc(Cl)c2)cc1 6925015 HCPSIQYAGJBZPL-FYYLOGMGSA-N 425.315 6.244 0 50 IKAA CC(=O)c1cc(CN2CCC(C(=O)Nc3cccc(-c4cccc(F)c4)c3)CC2)cs1 12303875 BMNMJWQPRVHAQA-UHFFFAOYSA-N 436.552 5.608 0 50 IKAA Cc1nn(-c2ccccc2)c2nc(C3CC3)cc(C(=O)Nc3ccccc3C(F)(F)F)c12 13961196 AEOBNMPRLDHQQD-UHFFFAOYSA-N 436.437 5.877 0 50 IKAA CCC[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C12CC3CC(CC(C3)C1)C2 17094788 KJAFVLQJLGZUQP-JCFBCRGFSA-N 426.420 5.113 0 50 IKAA Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CN1CCC[C@H]1c1nc2ccc(F)cc2[nH]1 23232042 QCVNPACAVTXFFU-FQEVSTJZSA-N 444.432 6.021 0 50 IKAA O=C(O)[C@@H](c1ccc(Cl)cc1)N(C(=O)OCC1c2ccccc2-c2ccccc21)C1CC1 226801146 COCDCYUSUFNJJA-XMMPIXPASA-N 447.918 5.879 0 50 IKAA COC(=O)[C@@H]1C[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(C)C 257348585 HEASRFZDYCISJY-GNSQQWKNSA-N 442.728 8.063 0 50 IKAA O=C(NCC1(N2Cc3ccccc3C2=O)CCCCC1)c1ccc2[nH]c3c(c2c1)CCCC3 1775971975 PZAWJTUHBJLBPT-UHFFFAOYSA-N 441.575 5.135 0 50 IKAA Cc1ccc(-n2nc(COC(C)C)nc2Cc2cccc(OCc3ccccn3)c2)cc1F 1875348808 CZHJDEWGPGSLJU-UHFFFAOYSA-N 446.526 5.205 0 50 IKAA O=C(NC1CCCCCCC1)c1cc2nc(-c3cccs3)cc(C(F)(F)Cl)n2n1 720201 ZPMOEOJUTVGKON-UHFFFAOYSA-N 438.931 5.589 0 50 IKAA COc1ccc(-c2cc(C(=O)OCC(=O)c3cccc4ccccc34)c3ccccc3n2)cc1 2079699 GZMCPZIZLQXJRH-UHFFFAOYSA-N 447.490 6.103 0 50 IKAA Cc1sc(NC(=O)c2cc3ccccc3oc2=O)c(C(=O)OC(C)C)c1-c1ccccc1 2103025 JMTYXXGQZNLMDY-UHFFFAOYSA-N 447.512 5.647 0 50 IKAA COc1cccc([C@@H](C)NC(=O)c2cc(-c3ccc(CC(C)C)cc3)nc3ccccc23)c1 2108369 MSHLPPKOHYVWSZ-HXUWFJFHSA-N 438.571 6.600 0 50 IKAA O=C(NC(=S)Nc1ccc(O)c(-c2nc3ccccc3s2)c1)c1ccc(Cl)cc1 2235541 NMGPOEZNYARZQE-UHFFFAOYSA-N 439.949 5.449 0 50 IKAA CCc1ccc(C(=O)COC(=O)c2cc(-c3ccc(CC)cc3)nc3c(C)cccc23)cc1 2578201 COBDHTOYMCUOEI-UHFFFAOYSA-N 437.539 6.375 0 50 IKAA CCCCCCC(=O)N[C@@H](NC(=S)Nc1ccccc1Cl)C(Cl)(Cl)Cl 2678310 HZUTUYTVNGPDDY-AWEZNQCLSA-N 445.243 5.409 0 50 IKAA Cc1ccc(-c2nc(NC(=O)[C@@H](C)n3cc(Br)c(C)n3)sc2C)cc1C 2785014 NNZFIUUBRSMMDS-CYBMUJFWSA-N 433.375 5.202 0 50 IKAA COC(=O)c1c(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)sc(C)c1-c1ccc(C(C)C)cc1 3864159 GBQHIBGXRULIPB-MSOLQXFVSA-N 443.565 5.463 0 50 IKAA CCc1ccc(CNC(=O)c2ccc3nc(SCc4ccc(F)cc4)n(C)c3c2)cc1 8606359 ZVQKNTISQUGUSI-UHFFFAOYSA-N 433.552 5.497 0 50 IKAA Cc1ccc(-c2n[nH]c(SCC(=O)N3c4ccccc4Sc4ccccc43)n2)cc1 8934840 WHGRAAUHUFOFGK-UHFFFAOYSA-N 430.558 5.702 0 50 IKAA C[C@@H](Oc1cccc(Cl)c1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 12380392 RVWUIVWGMZDYKA-HXUWFJFHSA-N 434.967 5.041 0 50 IKAA COc1ccc(-c2nc(CN3CCCC[C@@H]3CCc3cccc(O)c3)c(C)o2)c(OC)c1 12709962 PNKDCRNZSGLRER-HXUWFJFHSA-N 436.552 5.360 0 50 IKAA COc1ccc(CN2CCC(C(=O)Nc3ccc(-c4cccc(C)c4)cc3)CC2)cc1O 20781932 RMAMZZMTQZUQTK-UHFFFAOYSA-N 430.548 5.227 0 50 IKAA Clc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccccc2Br)cc1 25558641 HRIQKYSYHRQYIC-RBBKRZOGSA-N 439.740 6.345 0 50 IKAA Cc1cccc(OCCCn2c([C@H]3CC(=O)N(c4ccccc4)C3)nc3ccccc32)c1 49234961 ITRCQMDAYSHARR-NRFANRHFSA-N 425.532 5.334 0 50 IKAA Cc1ccc(S(=O)(=O)[C@@H](C2CCCCC2)N2C(=O)N(C)[C@H](C)[C@@H]2c2ccccc2)cc1 221561979 OATUGQVRSFARFU-FOVJLYNBSA-N 440.609 5.172 0 50 IKAA O=C(Nc1nc(C[C@H]2CCOC2)cs1)c1c(F)cccc1Sc1ccc(Cl)cc1 1875306915 GSDMYJDJSNCFDT-CYBMUJFWSA-N 448.972 5.918 0 50 IKAA CC1(C)Cc2cc(C(=O)O[C@H](Cn3ccnc3)c3ccc(Cl)cc3Cl)sc2C1 2325874711 YCHZBVGLKOYRSU-QGZVFWFLSA-N 435.376 5.975 0 50 IKAA CSc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCc2ccccc2)cc1 1118837 YWCHJUILXUZMEB-DEOSSOPVSA-N 441.552 5.611 0 50 IKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(C)C)cc2)c2ccc(F)cc2)cc1 1168069 SDBKKLGNUPKOEG-UHFFFAOYSA-N 440.540 5.092 0 50 IKAA C[C@H](CCc1ccccc1)NC(=O)c1ccc(NC(=O)Cc2cccc3ccccc23)cc1 2884304 GZGXSJXAVXQAAN-OAQYLSRUSA-N 436.555 5.772 0 50 IKAA O=C(NCc1cccs1)c1nn2c(c1Cl)N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F 2946883 RYUKZPBMUUHLPI-UONOGXRCSA-N 440.878 5.188 0 50 IKAA Cc1ccccc1NC(=O)c1cc(NC(=O)Cc2ccccc2)ccc1N1CCCCC1 4757756 PAKMJHQIPQVBBR-UHFFFAOYSA-N 427.548 5.419 0 50 IKAA OCC1(Cc2cccc(C(F)(F)F)c2)CCN(Cc2cccc(C(F)(F)F)c2)CC1 12224330 MUNSVXBCZRWGQQ-UHFFFAOYSA-N 431.420 5.541 0 50 IKAA Cc1ccccc1CN1CCC(CN(Cc2cccnc2)C(=O)Cc2ccccc2F)CC1 12434786 DCFGKLABANBQDI-UHFFFAOYSA-N 445.582 5.013 0 50 IKAA O=C(Nc1ccccc1C(=O)O)c1ccc(Cl)c(NC(=O)c2ccccc2Cl)c1 13957534 CFTVYNHGCQFXNJ-UHFFFAOYSA-N 429.259 5.196 0 50 IKAA O=C(NC[C@@H]1CCCN(C(=O)CSc2ccccc2)C1)c1ccc(-c2ccccc2)cc1 15065105 KWYKHMLIPZGMAV-NRFANRHFSA-N 444.600 5.114 0 50 IKAA COc1ccc(C2=NN(c3ccc(Cl)c(Cl)c3)[C@@H](c3ccc(OC)cc3)C2)cc1 15636713 XFZZZWVPJYLRSW-HSZRJFAPSA-N 427.331 6.366 0 50 IKAA S=C(NCc1ccccc1)Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1 22310878 RAPYNXTYKWWRTC-UHFFFAOYSA-N 448.555 5.240 0 50 IKAA CN1C(c2ccccc2)=C2C(=C(c3ccccc3)S[C@@H]2c2ccccc2)[C@H]1c1ccccc1 35317313 AGWKWLAMWBICBO-GRKNLSHJSA-N 443.615 7.984 0 50 IKAA CCc1ccccc1NC(=O)Nc1ccc(Nc2ccc(-n3nc(C)c(C)c3C)nn2)cc1 72437609 UUVKUZLUJSMJGJ-UHFFFAOYSA-N 441.539 5.538 0 50 IKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C(C)C)[C@H](c3ccc4nccnc4c3)C2=C1O 409414680 ZZAXFIVZIZMJCD-QHCPKHFHSA-N 437.503 5.015 0 50 IKAA CC(=O)N(C)c1cccc(NC(=O)c2cc(-c3cc(C)sc3C)nc3onc(C)c23)c1 465291588 OKMJOLYYKMDDSG-UHFFFAOYSA-N 434.521 5.112 0 50 IKAA CC(C)(O)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@]5(C)CCCC(C)(C)[C@H]5[C@H](O)C[C@]4(C)[C@@]3(C)CC[C@H]12 1772820081 KYBLAIAGFNCVHL-DCAJBGNHSA-N 444.744 7.220 0 50 IKAA O=C(Nc1ccc(C(F)(F)F)cc1)N[C@@H]1CCCc2sc(-c3ccc(F)cc3)nc21 1875318221 KQSYOQYIOBCMLA-MRXNPFEDSA-N 435.446 6.167 0 50 IKAA CCOc1ccc(CCCC(=O)Nc2ccc(-n3cnc4ccccc43)cc2)cc1OCC 1875334558 UUGPFBXMOSWCGP-UHFFFAOYSA-N 443.547 5.784 0 50 IKAA Nc1c(C(=O)N[C@H](c2ccc3c(c2)CCO3)c2cc(Cl)ccc2Cl)ccc(F)c1F 2325825575 VRWVDDDCZPBYCA-OAQYLSRUSA-N 449.284 5.308 0 50 IKAA COc1ccc(-c2ccc(-c3nc4sc5c(c4c(=O)[nH]3)CC[C@H](C)C5)o2)cc1Cl 666282 SSHNNPUQNJASDE-NSHDSACASA-N 426.925 5.698 0 50 IKAA Cc1ccc(NC(=O)c2ccccc2NC(=O)c2ccccc2Br)cc1Cl 1124991 FRTRQIWRYLYZGN-UHFFFAOYSA-N 443.728 5.916 0 50 IKAA COc1cc(OC)cc(C(=O)Nc2ccc3oc(-c4cccc(Cl)c4Cl)nc3c2)c1 1158776 GQSPQYKMSNENPO-UHFFFAOYSA-N 443.286 6.071 0 50 IKAA CC(C)(C)c1ccc(OP(=O)(Oc2ccccc2)Oc2ccc(C(C)(C)C)cc2)cc1 1676503 PDLPMCXGPIVYQQ-UHFFFAOYSA-N 438.504 7.927 0 50 IKAA in-vitro Clc1ccc(N2CCN(c3ncnc4sc(-c5ccccc5)cc34)CC2)cc1Cl 1896180 PKRBZJVUEGESJJ-UHFFFAOYSA-N 441.387 5.992 0 50 IKAA COC(=O)c1ccc(COc2cc(C)cc3oc(=O)cc(-c4ccc(OC)cc4)c23)cc1 2115080 QAVXIUYNBNGYLX-UHFFFAOYSA-N 430.456 5.143 0 50 IKAA biogenic O=C(c1cccc(Cl)c1Cl)N(C(=O)c1cccc(Cl)c1Cl)C1=NCCS1 2826331 OJKDLVUYLBFVSI-UHFFFAOYSA-N 448.158 5.686 0 50 IKAA O=C(N[C@@H](c1ccccc1)c1ccc(F)cc1)N[C@@H](c1ccccc1)c1ccc(F)cc1 2898588 PYABQJXVKPIZGM-UIOOFZCWSA-N 428.482 6.143 0 50 IKAA CCCCN(CCCC)C(=O)CSc1nnc(-c2ccc(Br)cc2)o1 2964437 QPRGBMXFFUQQJR-UHFFFAOYSA-N 426.380 5.020 0 50 IKAA CCCc1nc2oc3c(-c4ccccc4)c(C(=O)O)c(C)nc3c2c2c1COC(C)(C)C2 2982600 MBCVONOXDCEZEM-UHFFFAOYSA-N 430.504 5.853 0 50 IKAA CCc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccccc4C)c3)nc2c1 2983095 GCTTVLJSKCLYSK-UHFFFAOYSA-N 429.545 5.801 0 50 IKAA O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)N1c1ccccc1 6142053 JSOJSWOILFOYBD-QHAWAJNXSA-N 439.298 5.045 0 50 IKAA CSc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)CCc2cccs2)cc1 11933177 HNZUZEYHPWICCX-RUZDIDTESA-N 432.614 6.058 0 50 IKAA CSc1ccc(NC(=O)[C@H]2CC23CCN(Cc2coc4ccc(C)cc4c2=O)CC3)cc1 11995689 BPMQOTBJAYMKEV-JOCHJYFZSA-N 448.588 5.064 0 50 IKAA CCOc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2C2CCCCC2)cc1 13923835 GXSPKJQRRLKBNG-UHFFFAOYSA-N 436.581 5.580 0 50 IKAA C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2cc(O)cc(C)c2O1)CC/C=C(\C)C(=O)O 14767768 QOFWRHWADNWKSU-LRXIOGKNSA-N 426.597 7.048 0 50 IKAA biogenic,in-vitro Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CN1CCC([C@@H](O)c2cccs2)CC1 20208173 GVBCOOOEUMHINK-HXUWFJFHSA-N 436.499 5.676 0 50 IKAA Clc1ccccc1C1=NN2[C@@H](C1)c1ccccc1O[C@H]2c1ccc(Br)cc1 36372819 MHFZLGDXRSGUDL-UNMCSNQZSA-N 439.740 6.345 0 50 IKAA N=C1C(c2nc(-c3ccccc3)cs2)=C(O)CN1Cc1ccc(-c2nccs2)cc1 252528048 DYYFEZDAMKINPO-UHFFFAOYSA-N 430.558 5.696 0 50 IKAA C[C@@H]1CC[C@@H]2[C@H](C)[C@@H]3[C@H](C[C@@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@@H]5CC[C@]34C)OCN2C1 1772492024 GRMUAQMHJKQVFL-IHZSNHGJSA-N 427.673 5.629 0 50 IKAA Cc1ccc(-c2cnc([C@H]3CCCCN3C(=O)c3cc(O)nc4cc(F)ccc34)[nH]2)cc1 1875261921 FORQEUWEYZBQMJ-JOCHJYFZSA-N 430.483 5.145 0 50 IKAA O=C(Nc1n[nH]c2ccc(Cl)cc12)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1 2325901459 HEQIKSWNGJNZGI-UHFFFAOYSA-N 431.801 6.280 0 50 IKAA COc1cc2ccccc2cc1C(=O)Nc1cc2nn(-c3ccccc3)nc2cc1Cl 1119428 YGTIZVGLGUUYGA-UHFFFAOYSA-N 428.879 5.488 0 50 IKAA COc1c(Cl)cc(C(=O)Nc2ccc(O)c(-c3nc4cc(C)ccc4o3)c2)cc1Cl 1208228 OHGQPFVNLFKBOS-UHFFFAOYSA-N 443.286 6.077 0 50 IKAA CCCOC(=O)COc1ccc2c(=O)c(Oc3ccc(-c4ccccc4)cc3)coc2c1 1771709 NJSMMNYDIGPEFL-UHFFFAOYSA-N 430.456 5.584 0 50 IKAA CCOC(=O)Oc1ccc2c(=O)c(Oc3ccc4ccccc4c3)c(C(F)(F)F)oc2c1 1771762 YKGFGRBCIUATNI-UHFFFAOYSA-N 444.361 6.293 0 50 IKAA O=C(CSc1nccc(-c2ccc(OC(F)F)cc2)n1)Nc1ccc(F)c(Cl)c1 2786123 WGHPGUNZNNCZSJ-UHFFFAOYSA-N 439.846 5.268 0 50 IKAA S=C(NCc1ccc(Cl)cc1)NCc1cn(-c2ccccc2)nc1-c1ccccc1 2852415 NKUOVYRCBHBTFP-UHFFFAOYSA-N 432.980 5.357 0 50 IKAA C/C=C/c1ccc(OCCOCCOc2ccc(C(=O)c3ccccc3)cc2)c(OC)c1 2985482 KIIQVEGHNGCNGO-XVNBXDOJSA-N 432.516 5.434 0 50 IKAA COC(=O)c1c(NC(=O)CC23CC4CC(CC(C4)C2)C3)sc2c1CC[C@@H](C(C)(C)C)C2 8454479 UTJLFODPBGFCPJ-BSRLHWHNSA-N 443.653 6.231 0 50 IKAA Cc1ccc(-c2nc3n(n2)[C@@H](c2ccccc2Cl)C=C(c2ccc(Cl)cc2)N3)cc1 8592229 SYZVELBUEBWBRG-JOCHJYFZSA-N 433.342 6.616 0 50 IKAA CC(=O)Oc1c(C2=NN(C(C)=O)[C@@H](c3ccc(Cl)cc3Cl)C2)ccc2ccccc12 8738955 DVRUSMBFCTZEKY-JOCHJYFZSA-N 441.314 5.770 0 50 IKAA COCCN(Cc1cc2ccc(OC)cc2nc1-c1cccc(C)c1)C(=O)C1CCCCC1 11998080 WLZFFCSFQIOPLS-UHFFFAOYSA-N 446.591 5.774 0 50 IKAA C[C@H](c1ccccn1)N(C)C(=O)c1csc2nc(-c3ccc(C(F)(F)F)cc3)cn12 15065565 VFWLUPCQCQDNTK-CYBMUJFWSA-N 430.455 5.310 0 50 IKAA COc1ccc(CNC(=O)C[C@@H]2c3ccccc3Sc3ccc(Cl)cc32)cc1OC 16381581 JFZVLRJSDFKUPV-GOSISDBHSA-N 439.964 5.660 0 50 IKAA CSc1ccc2c(C)cc(N3CCC(O)(c4ccc(Br)cc4)CC3)nc2c1 23634857 GFGHEFAHLSIONU-UHFFFAOYSA-N 443.410 5.516 0 50 IKAA CC(C)(O)[C@@H]1C[C@@H](O)[C@]2(C)[C@H](CC[C@@]3(C)[C@@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@@]23C)O1 95630874 SVYIMXYKHRBHSG-DGZZXUABSA-N 437.624 5.104 0 50 IKAA CC(C)=C1[C@H]2CC[C@H]1[C@@H](C(=O)Nc1nc(-c3ccc(C(C)(C)C)cc3)cs1)[C@@H]2C(=O)O 169683207 NGZQPIDJKGPPTM-DEPWHIHDSA-N 438.593 5.739 0 50 IKAA COC(=O)c1c(-c2ccc3ccccc3c2)csc1NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O 245226276 NPOSEQSFOMKTER-RAUXBKROSA-N 449.528 5.040 0 50 IKAA C[C@H](c1nc2ccccc2[nH]1)N1CC(O)=C(c2nc(-c3ccc(Cl)cc3)cs2)C1=N 252505166 VQJCPVYIXLNWJA-GFCCVEGCSA-N 435.940 5.663 0 50 IKAA CCOc1c(Cl)cc(C(=O)N[C@H](c2nc(-c3ccccc3)no2)C(C)C)cc1Cl 334162348 MXFQNMKILALZFT-KRWDZBQOSA-N 434.323 5.569 0 50 IKAA Cc1ccc(-c2cc(C(=O)N[C@H](C)c3ncc(-c4ccccc4)o3)c3c(C)noc3n2)cc1 1776003805 AUMWEXYQGIYSHY-QGZVFWFLSA-N 438.487 5.653 0 50 IKAA COc1ccc(-c2nnc(SCc3nc4ccccc4[nH]3)n2-c2ccccc2)cc1OC 705083 NNLBBWNDZJBJHF-UHFFFAOYSA-N 443.532 5.120 0 50 IKAA O=S(=O)(Nc1ccc(CSc2ccccc2)cc1)c1ccc(Br)cc1 1137763 WIEPJFIFQMDDTH-UHFFFAOYSA-N 434.380 5.542 0 50 IKAA Cc1c(NC(=S)NC(=O)c2cc3ccccc3o2)cccc1-c1nc2ccccc2s1 1175537 BYPKRPDZJXHJJH-UHFFFAOYSA-N 443.553 6.145 0 50 IKAA O=C(Nc1ccc(NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1)c1ccco1 1208103 HQZIYZOYUNLAKA-UHFFFAOYSA-N 441.270 6.351 0 50 IKAA O=C(NC(=S)Nc1ccc2oc(-c3ccc4ccccc4c3)nc2c1)c1ccc(F)cc1 2293333 VWSNXRLKVJUYQE-UHFFFAOYSA-N 441.487 5.914 0 50 IKAA C[C@@H](Sc1nc2ccc(Br)cc2c(=O)n1-c1ccccc1)c1ccccc1 2870103 HVZJEUXZBXJKKM-OAHLLOKOSA-N 437.362 6.002 0 50 IKAA O=C(Nc1ccccc1Cc1ccccc1)c1cc(-c2cccnc2)nc2ccc(Cl)cc12 6457326 HVUMCFBWKWLERY-UHFFFAOYSA-N 449.941 6.793 0 50 IKAA CC1=CC(C)(C)N(C(=O)[C@@H](Sc2nnc(C)s2)c2ccccc2)c2cc(C)c(C)cc21 9357791 HHYTWNONGFBIMU-QFIPXVFZSA-N 449.645 6.525 0 50 IKAA Cc1ccccc1CSc1nnc(CN(C)Cc2sccc2C)n1C[C@@H]1CCCO1 12155250 SRCMIBKSBRJSIM-FQEVSTJZSA-N 442.654 5.060 0 50 IKAA Clc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc(Cl)cc2Cl)cc1 12192383 PTTWWHYHBOAEDB-RBBKRZOGSA-N 429.734 6.889 0 50 IKAA CN(Cc1ccsc1)Cc1nnc(SCc2ccncc2)n1-c1cccc(Cl)c1 12213107 CTOSZSLXHVYSRN-UHFFFAOYSA-N 442.013 5.302 0 50 IKAA COCc1ccc(C(=O)N(CC2CCN(CCc3ccccc3C)CC2)C2CCCC2)o1 12711598 OTSQBTNHFHFIEG-UHFFFAOYSA-N 438.612 5.074 0 50 IKAA COc1cc([C@H]2CCN(Cc3cccc(F)c3)c3ccccc3S2)cc(OC)c1OC 15003419 DRJWIYKKRSUFPK-HSZRJFAPSA-N 439.552 6.095 0 50 IKAA COc1ccc(OC)c(CN2CCOc3c(O)cc(-c4nc5ccccc5s4)cc3C2)c1 15068501 TVJHEOGCBKTXQG-UHFFFAOYSA-N 448.544 5.081 0 50 IKAA S=c1n(CN2CCC(c3ccccc3)CC2)nc(Cc2ccccc2)n1-c1ccccc1 16192626 CBKVDQTYOCSCPT-UHFFFAOYSA-N 440.616 5.831 0 50 IKAA COC(=O)c1c(NC(=O)[C@H]2CC(C)=C(C)C[C@H]2C(=O)O)sc(C)c1-c1ccc(C)cc1 19634459 LISNNXXTTZBZGY-ZWKOTPCHSA-N 441.549 5.204 0 50 IKAA COC(=O)c1c(NC(=O)CSc2nc3cc(C)ccc3[nH]2)sc2c1CCCCCC2 19639006 NVVHQSPLKJIBGE-UHFFFAOYSA-N 443.594 5.109 0 50 IKAA CCn1c2ccccc2c2cc(CN3CCN(Cc4cc(OC)cc(OC)c4)CC3)ccc21 19781986 IUHCJXSJWDGWNH-UHFFFAOYSA-N 443.591 5.149 0 50 IKAA Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CN1CCC(N2C[C@H](C)O[C@H](C)C2)CC1 20706261 RNDDLUNROFQYFX-OYRHEFFESA-N 445.607 5.391 0 50 IKAA COc1ccccc1[C@@H]1CC(c2ccc(Cl)cc2)=NN1c1cccc(C(F)(F)F)c1 22147381 CKMCCUKYXSTPRU-NRFANRHFSA-N 430.857 6.723 0 50 IKAA COC(=O)c1ccc2c(c1)nc(-c1ccc(OCc3ccccc3)cc1)n2C1CCCCC1 169249618 PZSGIJHQWSVBNM-UHFFFAOYSA-N 440.543 6.574 0 50 IKAA COc1ccccc1C[C@@H](C)N[C@H](C)C12C[C@H]3C[C@@H](CC(c4ccc(Cl)cc4)(C3)C1)C2 239425822 VHSNVTFEPQVIDE-AOJLTGJHSA-N 438.055 6.796 0 50 IKAA Cc1ccc(N2[C@@H]3CC(C)(C)CC(=O)[C@@H]3C(c3cnn(C)c3)[C@H]3C(=O)CC(C)(C)C[C@H]32)cc1 244601751 DRHWKDJCLCOTQJ-FJIJVGMHSA-N 447.623 5.080 0 50 IKAA O=C(C[C@H](c1ccc(Cl)cc1)n1cccc1)N1CCC(O)(c2ccc(Cl)cc2)CC1 253402068 FZYHCSHDXOHXNY-JOCHJYFZSA-N 443.374 5.285 0 50 IKAA COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@@]12C 253614018 FVYCOKNQUSFTBH-BZKKXSSFSA-N 448.644 5.137 0 50 IKAA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@]3(C)[C@@H](O)C[C@@]21C 257348933 KBGIMRBNWHIPFZ-CAVOOPQSSA-N 428.701 6.772 0 50 IKAA CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(-n2ccnn2)cc1 1875272789 UUSCOPRZTGWVDP-UHFFFAOYSA-N 428.496 5.396 0 50 IKAA COC(=O)c1ccccc1Nc1nc(-c2ccc(OC)cc2)cc(-c2ccc(OC)cc2)n1 752123 OYRRJDONRKIMGX-UHFFFAOYSA-N 441.487 5.358 0 50 IKAA O=C(C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1ccc(N2CCCCC2)cc1 943974 JZJPIIKNSHFYLR-LJQANCHMSA-N 449.498 5.137 0 50 IKAA CCOc1ccc(S(=O)(=O)Nc2ccc3oc4c(c3c2)C[C@@H](C(C)(C)C)CC4)cc1 944092 RHMXJUBCCDYJFJ-INIZCTEOSA-N 427.566 5.783 0 50 IKAA O=C(Nc1c(C(=O)Nc2ccccc2Cl)cnn1-c1ccccc1)c1ccccc1F 1188771 ODXNPEXRSOIAFX-UHFFFAOYSA-N 434.858 5.169 0 50 IKAA CCCOC(=O)c1c(-c2ccc(C3CCCCC3)cc2)csc1NC(=O)C1CCC1 2089680 HVHKBQXGBMIORY-UHFFFAOYSA-N 425.594 6.768 0 50 IKAA COc1ccc(-c2cc(-c3ccccc3)c(N)c(-c3ccccc3)c2-c2ccccc2)cc1 2141687 WPOVVLWIVPPTQZ-UHFFFAOYSA-N 427.547 7.945 0 50 IKAA CSc1nnc2c(n1)O[C@H](c1ccc(OCc3ccccc3)cc1)Nc1ccccc1-2 2897537 DZUDKTUBTKPOLW-JOCHJYFZSA-N 428.517 5.343 0 50 IKAA COc1c(Cl)cc(C(=O)Nc2ccc(O)c(-c3nc4ccccc4o3)c2)cc1Cl 2979766 NSJSSRKRXPPGOS-UHFFFAOYSA-N 429.259 5.768 0 50 IKAA Cc1cccc([C@]2(c3ccccc3)OC(=O)[C@](c3ccccc3)(c3cccc(C)c3)OC2=O)c1 3080930 NKLQBTIQTRJJAO-KYJUHHDHSA-N 448.518 5.591 0 50 IKAA CCOC(=O)c1c(NC(=O)C(C(F)(F)F)C(F)(F)F)sc(-c2ccccc2)c1C 3618814 APBBGUQYFMZHFW-UHFFFAOYSA-N 439.377 5.580 0 50 IKAA CCCCOc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ncccc4o3)c2)cc1 9010047 VWGFRNWGKATMMI-UHFFFAOYSA-N 446.532 5.196 0 50 IKAA Cc1ccc(N(CC(=O)Nc2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)c(C)c1 12854189 MMILMEAXRHJGDL-UHFFFAOYSA-N 436.577 5.261 0 50 IKAA Cc1ccccc1-c1cc2c(c(OC[C@@H]3CCOC3)c1)OCCN(Cc1ccsc1)C2 20362832 XQBGSXVJMPTOFI-OAQYLSRUSA-N 435.589 5.533 0 50 IKAA c1cc(-c2nc3ccc(OCCCN4CCCC4)cc3o2)ccc1OCCCN1CCCC1 68203163 YMYJXFUPMPMETB-UHFFFAOYSA-N 449.595 5.224 0 50 IKAA C[C@H](NC1CCC(c2ccccc2)CC1)C12C[C@H]3C[C@@H](CC(c4ccc(Cl)cc4)(C3)C1)C2 101845805 CSXZYXPJCVPWSX-VCESLXHASA-N 448.094 7.883 0 50 IKAA C[C@H](NC(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)c1ccccc1OC(F)F 222073269 TVIJPVRUFJECCF-AHQQAOBSSA-N 442.344 5.589 0 50 IKAA CCSC(SCC)[C@@H]1O[C@H](c2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]21 229402819 LDBUJIGWHJRDNE-ZGJYDULXSA-N 432.607 5.416 0 50 IKAA COc1ccc(OC)c(C2=NN(C(=O)c3ccccc3Cl)[C@@H](c3cccc(F)c3)C2)c1 241409062 NEHPXGSYLAOKRI-JOCHJYFZSA-N 438.886 5.488 0 50 IKAA CC(C)c1nc2cc(NC(=O)[C@H]3CC[C@H](CN4Cc5ccccc5C4=O)CC3)ccc2n1C 1775942480 RECPGKOUAAMXFM-WGSAOQKQSA-N 444.579 5.098 0 50 IKAA CC[C@@H](Cc1ccccc1)S(=O)(=O)N[C@H](c1ccc(C)cc1)c1ccccc1Cl 1875342979 BNRRBVDFNVAYMH-XUZZJYLKSA-N 427.997 5.679 0 50 IKAA CC(C)c1nn(C)c2sc(C(=O)OCc3cc(F)cc(-c4ccc(F)cc4)c3)cc12 1875359568 JHOBPABFMQTOKP-UHFFFAOYSA-N 426.488 6.060 0 50 IKAA COc1cccc2cc(-c3nnc(SCC(=O)Nc4ccc5ccccc5c4)n3C)oc12 687508 LWTJJWLANAXWTM-UHFFFAOYSA-N 444.516 5.121 0 50 IKAA COc1ccc(-c2csc(NC(=O)c3sc4ccccc4c3Cl)n2)cc1OC 1067224 XCKXSTSHPWGIQS-UHFFFAOYSA-N 430.938 5.948 0 50 IKAA COc1ccc(CN(CC[C@@H](c2ccco2)c2ccccc2OC)C(=O)c2ccco2)cc1 1134122 BSTNPWDDTFDFKK-HSZRJFAPSA-N 445.515 5.754 0 50 IKAA biogenic FC(F)(F)C1(C(F)(F)F)N=C2C(Cl)=CC(Cl)=CN2C(c2ccc(Cl)cc2)=N1 2050282 YMDMRUZTFWFSGX-UHFFFAOYSA-N 448.581 5.838 0 50 IKAA CCCCOc1ccccc1[C@H]1Nc2ccccc2-c2nnc(SCCCC)nc2O1 2915704 REKHXDTZRUUZTD-QFIPXVFZSA-N 436.581 6.113 0 50 IKAA O=C(c1ccccc1)N(c1ccc(Br)cc1)c1ccc(Br)cc1 3130598 NDENNENGBSSEAW-UHFFFAOYSA-N 431.127 6.190 0 50 IKAA Cc1ccc(NC(=O)c2sc3ncn(CCCc4ccccc4)c(=O)c3c2C)c(C)c1 8717615 RQNOEOZCVNLVQV-UHFFFAOYSA-N 431.561 5.268 0 50 IKAA O=C([C@@H]1C[C@@H]2C=C[C@H]1C2)N1CCC(c2nc(-c3cccnc3)ncc2-c2ccccc2)CC1 12452849 LYABPEZPOCRBET-WNOPAQSVSA-N 436.559 5.124 0 50 IKAA CS(=O)(=O)N(CC(=O)Nc1ccccc1-c1ccccc1)c1ccc(Cl)cc1Cl 16400863 KTIBGBAMAIVHSP-UHFFFAOYSA-N 449.359 5.065 0 50 IKAA C[C@H](CC(=O)O)CC(=O)Nc1sc2c(c1C(=O)NC1CCCC1)CC[C@@H](C(C)(C)C)C2 19648079 IEZPIWFKLLQPHU-LSDHHAIUSA-N 448.629 5.011 0 50 IKAA S=C(Nc1ccc(-c2ccc(NC(=S)c3ccccn3)cc2)cc1)c1ccccn1 22015140 MIMFVJCSOUXNQG-UHFFFAOYSA-N 426.570 5.719 0 50 IKAA C[C@@H]([C@@H]1CCC[C@H]1P(C1CCCCC1)C1CCCCC1)P(C(C)(C)C)C(C)(C)C 261361422 OUVCKUOWRWDEIS-GVXSCFBNSA-N 438.661 9.770 0 50 IKAA COc1ccc(OC)c(-c2nc3cc(SC)ccc3cc2CNCc2cccs2)c1 299767549 IGISDSDYOPBLBI-UHFFFAOYSA-N 436.602 5.992 0 50 IKAA COc1ccc([C@@H]2CCCN2C(=O)Cn2ccc3c(NC(C)=O)cccc32)c2ccccc12 334161455 CFOJGVRSRXILIJ-VWLOTQADSA-N 441.531 5.125 0 50 IKAA O=C(CCCc1ccc(Cl)cc1)N1CCC[C@]2(CCc3cnc(-c4ccccc4)nc32)C1 1704303283 FYFLKJZQORLWDW-MHZLTWQESA-N 445.994 5.626 0 50 IKAA CCCOc1ccc(C(=O)NC[C@@H](c2ccccc2Cl)c2c[nH]c3ccccc23)cc1 1857798933 GSWQORUDNICVLC-QFIPXVFZSA-N 432.951 6.172 0 50 IKAA CCOC(=O)c1cc(C(=O)c2ccc3ccccc3c2)n2cnc(-c3cccs3)cc12 630093 QGEKRAALKBIRMH-UHFFFAOYSA-N 426.497 5.624 0 50 IKAA Cc1cc(C(F)F)nc2sc(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)c(N)c12 651590 NBLDMIOELKCZCD-UHFFFAOYSA-N 435.805 6.049 0 50 IKAA CC1=CC(C)(C)Nc2ccc(OCC(=O)N3c4ccccc4Sc4ccccc43)cc21 986339 ARCYMJUTUSEOAN-UHFFFAOYSA-N 428.557 6.502 0 50 IKAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1 1115717 HELAVOAYVFEPNG-GFCCVEGCSA-N 428.275 5.603 0 50 IKAA CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)Nc2ccc(Cl)cc2)cc1 1204880 IPXJSLVWKHQYIC-UHFFFAOYSA-N 449.359 5.212 0 50 IKAA CC1(C)O[C@@H](C(Cl)(Cl)Cl)Nc2c(Br)cc(Br)cc21 2191660 ICIIGTCYGXQHQW-VIFPVBQESA-N 438.374 5.585 0 50 IKAA Cc1ccc(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(C)cc2)cc1 2261447 IUBWZUQUDHGFHG-UHFFFAOYSA-N 433.964 6.180 0 50 IKAA COc1c(Cl)cc(Cl)cc1C(=O)Nc1cccc(-c2cc3ccccc3oc2=O)c1 2890211 JNRDJPYYYNSUJW-UHFFFAOYSA-N 440.282 6.028 0 50 IKAA COc1cc(Cl)c([C@@H]2Oc3ccccc3[C@@H]3CC(c4cccs4)=NN32)cc1OC 8396784 FJAONGRPFCIEFY-JTSKRJEESA-N 426.925 5.661 0 50 IKAA C[C@@H]1CCCCN1C(=O)c1cc(NC(=O)c2ccccc2)cc2ncn(C3CCCC3)c12 11839076 IIFAFEYMGAGECG-GOSISDBHSA-N 430.552 5.418 0 50 IKAA COc1ccc2cc(-c3n[nH]cc3CN[C@@H](c3ccncc3)c3ccc(C)cc3)ccc2c1 11936239 MBXJDWNCMLQIGW-HHHXNRCGSA-N 434.543 5.821 0 50 IKAA CC(=O)c1ccc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O[C@@H](C)C(Cl)=C(Cl)Cl)cc1 12380280 JNWKBUCWBZEDHA-APHBMKBZSA-N 444.742 5.227 0 50 IKAA CCn1c(SCc2ccc(Br)cc2)nnc1-c1ccc(Cl)c(Cl)c1 13325495 CCSWPYFZQZHIOD-UHFFFAOYSA-N 443.197 6.327 0 50 IKAA Cc1cccc(-n2c(=S)[nH]c(=O)c3c(C(F)(F)F)cc(-c4ccc(O)cc4)nc32)c1 20615550 SGEWCLFMPZMDTI-UHFFFAOYSA-N 429.423 5.143 0 50 IKAA COc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccco4)=NN32)cc1 25573030 FBDDEIZUBZCXNE-WIYYLYMNSA-N 425.282 5.293 0 50 IKAA O=C([C@@H](Oc1cccc(Br)c1)c1ccccc1)N1CCSc2ncccc21 170640384 QXOMCOPHTSLPDA-IBGZPJMESA-N 441.350 5.103 0 50 IKAA COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C=CCC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@@]12C 257349366 NQUGTZBRUBTFLM-ODGKEASXSA-N 430.629 5.942 0 50 IKAA Cc1cc(NC(=O)[C@@H](C)c2cn(C)c3ccccc23)n(-c2cccc(C(F)(F)F)c2)n1 2325842685 FLXBVBPDXGEACY-HNNXBMFYSA-N 426.442 5.433 0 50 IKAA O[C@H](COc1ccccc1F)CN(Cc1ccc(-c2ccccc2C(F)(F)F)o1)C1CC1 2325869986 FBWZEBYKEXGZDC-KRWDZBQOSA-N 449.444 5.509 0 50 IKAA Nc1c(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)sc2nc3c(cc12)CCCC3 688545 IVRDOXSPENJKCO-UHFFFAOYSA-N 425.863 5.682 0 50 IKAA Cc1ccccc1NC(=O)c1ccc(OCC(=O)Nc2ccccc2C(F)(F)F)cc1 950214 QRLKGNWSIZKSKE-UHFFFAOYSA-N 428.410 5.284 0 50 IKAA CSc1nnc2c(n1)O[C@@H](c1cccc(Cl)c1Cl)N(C(C)=O)c1ccccc1-2 1169065 AEVNCRSCIDBEBK-SFHVURJKSA-N 433.320 5.011 0 50 IKAA COc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)c1cccc(Cl)c1 1170135 RYIPVRKZPGJRNF-UHFFFAOYSA-N 437.908 5.284 0 50 IKAA COc1ccc(Br)cc1C(=O)Nc1cccc(-c2nc3ncccc3o2)c1C 1208529 BHCZFNMFIVDMRC-UHFFFAOYSA-N 438.281 5.222 0 50 IKAA C[C@H](NC(=O)c1ccc(COc2ccc(Cl)cc2Cl)o1)c1ccc(C(C)(C)C)cc1 2113092 YTNYVQPONBMKOH-HNNXBMFYSA-N 446.374 6.954 0 50 IKAA Clc1ccc(CSc2nnc(SCc3c(Cl)cccc3Cl)s2)cc1 2508574 VVDSSBUGPMUMBK-UHFFFAOYSA-N 433.838 7.083 0 50 IKAA O=C(OCc1ccccc1Br)c1ccc(-c2nnc(-c3ccccc3)o2)cc1 2879815 XSFGINUBAHPJIV-UHFFFAOYSA-N 435.277 5.523 0 50 IKAA COc1ccccc1NC(=O)c1cccc(NC(=O)C(c2ccccc2)c2ccccc2)c1 2884422 IBCVOXBRDQLONX-UHFFFAOYSA-N 436.511 5.718 0 50 IKAA Cc1ccc(NC(=O)C(Nc2ccc(C)cc2)(Nc2ccc(C)cc2)C(F)(F)F)cc1 3124363 QYEQECUVFRBJQW-UHFFFAOYSA-N 427.470 6.033 0 50 IKAA CCCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(O[C@H](C)CC)cc2)c1 4916175 ZWKNDXQBGWKLKL-MRXNPFEDSA-N 427.570 5.119 0 50 IKAA COc1ccc(-n2cc(CNCc3ccc4c(c3)OCO4)c(-c3ccccc3Cl)n2)cc1 11934178 FNCOZKXSQXZVSL-UHFFFAOYSA-N 447.922 5.220 0 50 IKAA CSc1ccc2cc(CNCc3cn4c(C)csc4n3)c(OCC(C)C)nc2c1 12240432 OUXNQEUOVRXWIO-UHFFFAOYSA-N 426.611 5.299 0 50 IKAA Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CN1CCC(OCc2ccccn2)CC1 12306805 ZWLULZYYFFMKRV-UHFFFAOYSA-N 431.458 5.245 0 50 IKAA COCc1ccc(C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2c2cccc(OC)c2)s1 12315275 ZBZGESNGIYOKSN-DEOSSOPVSA-N 432.545 5.172 0 50 IKAA CC(C)/C=C/CN1CCC([C@@H](Cc2ccccc2)N(C(=O)c2ccccn2)C2CC2)CC1 12325840 NVPBNPOYZCMOEX-HBIFQHOTSA-N 431.624 5.222 0 50 IKAA COc1cccc([C@H]2CC(c3ccc(N(C)C)cc3)=NN2C(=S)Nc2ccccc2)c1 170615190 DMTHKWNAWZIDPA-XMMPIXPASA-N 430.577 5.309 0 50 IKAA C[C@](O)(c1cccc(C(F)(F)F)c1)c1nc(-c2ccc(Oc3ccccc3)nc2)no1 253427680 ALLWSKQCUUTKMD-NRFANRHFSA-N 427.382 5.199 0 50 IKAA COc1ccc([C@H](CC(=O)Nc2ccc(Cl)c(Cl)c2)c2c(O)cc(C)oc2=O)cc1 253470953 ISCJCFSCQKCZCQ-INIZCTEOSA-N 448.302 5.130 0 50 IKAA CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@H](CC[C@@H]4[C@H](C)/C=C/CC(C)C)C3=CC[C@@]2(O)C1 254340994 LXONHUHTKUAOAE-PPHYHKSISA-N 440.668 6.771 0 50 IKAA CC(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@H]3CC=C4C=C(OC5CCCC5)CC[C@@]4(C)[C@@H]3CC[C@]21C 257357368 NSRLWNNZHGRGJS-REAMANMYSA-N 440.624 6.293 0 50 IKAA Cc1cnn([C@@H]2CCCN(C(=O)CCc3c(-c4ccccc4)[nH]c4ccc(F)cc34)C2)c1 303418854 XIRREYNNJBHXEG-OAQYLSRUSA-N 430.527 5.275 0 50 IKAA Cc1ccc(-c2nc(-c3ccc(N(C)C)nc3)nn2[C@H](C)C2CCOCC2)c(F)c1Cl 1875349471 YKIMFDWLRPIFET-OAHLLOKOSA-N 443.954 5.162 0 50 IKAA CC[C@H](O)[C@H]1CCCN1c1nc(-c2ccccn2)nc2sc(C)c(-c3ccccc3)c12 2325868821 MLSNGKDUCSUGNP-UXHICEINSA-N 430.577 5.468 0 50 IKAA CCOc1ccc(CCNC(=O)c2c(-c3ccccc3Cl)noc2C)cc1OCC 718628 MOHYCDJANILQJQ-UHFFFAOYSA-N 428.916 5.073 0 50 IKAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1cncc(Br)c1 941819 PQZBKIJMQAYHJN-UHFFFAOYSA-N 431.311 5.002 0 50 IKAA CC(C)c1cc(I)ccc1NC(=O)CSc1ccc(F)cc1 1141548 AFLPRCWDROSVQX-UHFFFAOYSA-N 429.298 5.285 0 50 IKAA O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1 1181225 UTRRPDQCXCDJLN-DHZHZOJOSA-N 434.908 5.070 0 50 IKAA Cc1ccc(C)c(-c2c(C)sc(NC(=O)[C@H]3C[C@H]3c3ccccc3)c2C(=O)OC(C)C)c1 2103457 FSBDFNIDHLBQJL-VXKWHMMOSA-N 447.600 6.648 0 50 IKAA CCOC(=O)c1c(NC(=O)Cc2ccc(Cl)c(Cl)c2)sc2c1CC[C@@H](CC)C2 2105082 HROXJTRDYJTJRR-GFCCVEGCSA-N 440.392 5.928 0 50 IKAA Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1ccc(Cl)cc1)N(Cc1ccc(F)cc1)C3=O 2861412 CJYRVJJGGYMUFV-HSZRJFAPSA-N 447.893 5.948 0 50 IKAA CCOc1ccc(CN(CCc2ccc3c(c2)OCO3)Cc2cccc3ccccc23)cc1 2870040 MXVJGZJJYDRWDM-UHFFFAOYSA-N 439.555 6.212 0 50 IKAA O=C(Nc1ccc(-c2nnc(-c3ccccc3)o2)cc1)C(c1ccccc1)c1ccccc1 2932696 DLFWHIGAXBRTAI-UHFFFAOYSA-N 431.495 6.174 0 50 IKAA CC(C)Oc1cccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4s3)c2)c1 2985208 KERQECXMNVDOAE-UHFFFAOYSA-N 447.585 5.877 0 50 IKAA O=C1C[C@H](c2nc3ccccc3n2CCOc2ccccc2)CN1c1cccc2ccccc12 8756280 RBDNPNMZGJRAKR-QFIPXVFZSA-N 447.538 5.789 0 50 IKAA COc1ccc(Cl)cc1-c1cc2c(c(OC)c1)OCCN(C(=O)Cc1ccsc1)C2 12331795 ZVORZECUJRZVKR-UHFFFAOYSA-N 443.952 5.049 0 50 IKAA Cc1[nH]c2c(C(=O)N(Cc3cccc(OC[C@H]4CCCN(C)C4)c3)C3CC3)cccc2c1C 14888482 STAGANWJHWGPEU-QFIPXVFZSA-N 445.607 5.310 0 50 IKAA CC[C@H](Oc1ccccc1)C(=O)Nc1cccc(NC(=O)[C@@H](CC)Oc2ccccc2)c1 16246914 BGUCMNOSCWWCIW-PSWAGMNNSA-N 432.520 5.279 0 50 IKAA O=C(c1cc(-c2cccnc2)nc2ccc(Cl)cc12)N1CCN(c2ccc(F)cc2)CC1 19645406 DIIOYNJLBNPHRH-UHFFFAOYSA-N 446.913 5.052 0 50 IKAA Cc1ccccc1-c1cnc(-c2ccncc2)nc1[C@H]1CCCN(Cc2ccc(O)cc2)C1 20913193 XFJARGYWIKVYOT-QHCPKHFHSA-N 436.559 5.599 0 50 IKAA CCOC(=O)c1cnc2c(-c3ccc(OCC)c(OCC)c3)c(C)nn2c1-c1ccccc1 20920520 LYMRVQZQEKDEGI-UHFFFAOYSA-N 445.519 5.346 0 50 IKAA CC(C)OC(=O)C(C)(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1 77292522 XINWBKNKDSKHRI-UHFFFAOYSA-N 446.927 5.002 0 50 IKAA in-vitro O=C(Nc1ccc(Cc2ccc(NC(=O)[C@@H]3[C@H]4CCCC[C@H]43)cc2)cc1)C1[C@@H]2CCCC[C@@H]12 239338699 KZJDDLZDKVGKTB-ZFGIHPCWSA-N 442.603 6.027 0 50 IKAA COc1ccc([C@H]2CC(=O)Oc3c2c(C)cc2oc(=O)cc(-c4ccccc4)c32)cc1OC 253394883 AGTFYFKVYOAGKH-LJQANCHMSA-N 442.467 5.227 0 50 IKAA biogenic O=C(Nc1cc(Br)ccc1N1CCCC1)N1CCC(c2ccsc2)CC1 486522346 UBGLDJKUFAAIJE-UHFFFAOYSA-N 434.403 5.522 0 50 IKAA CCOC(=O)C[C@@H](NC(=O)CSc1nc2cc(Cl)ccc2s1)c1ccc(C)cc1 1772491237 ZTVBQZWTJILIOD-MRXNPFEDSA-N 448.997 5.161 0 50 IKAA CC(C)Oc1ccc2c(c1)[C@H](OC(=O)[C@H]1CCc3nnc(-c4ccc(F)cc4)n3C1)CCC2 1875343740 SRGCCVNXHWRDJU-WMZHIEFXSA-N 449.526 5.055 0 50 IKAA Cc1ccc(-c2csc(NC(=O)c3ccc(N4C(=O)c5ccccc5C4=O)cc3)n2)cc1 951158 AUIHXTVCLXKOES-UHFFFAOYSA-N 439.496 5.171 0 50 IKAA O=C(Nc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 1069389 DZPVDXBMWJTAHS-UHFFFAOYSA-N 436.320 5.438 0 50 IKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3ccccc3c2)c2ccccc2C)cc1 1186010 MNPQBBTUWSKATA-UHFFFAOYSA-N 444.556 5.291 0 50 IKAA C[C@H](Oc1ccc(C(=O)NCc2ccccc2)cc1)C(=O)Nc1cc(Cl)ccc1Cl 3017278 ZHQDANYITCKMRR-HNNXBMFYSA-N 443.330 5.329 0 50 IKAA Cc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3C2CCCCC2)cc1 8426622 YATKPBYGTXMBDD-FYYLOGMGSA-N 425.370 6.207 0 50 IKAA COc1ccccc1CCC(=O)N(Cc1ccc(OC)c(OC(C)C)c1)C1CCCC1 12149109 DRVKAFYTXYTPJI-UHFFFAOYSA-N 425.569 5.395 0 50 IKAA COCCN(Cc1cc2ccc(Cl)cc2nc1-c1cccc(C)c1)C(=O)c1ccco1 12190246 RZHBDRUIQXAJPI-UHFFFAOYSA-N 434.923 5.745 0 50 IKAA O=C1N(Cc2ccccc2)c2ccccc2[C@]12Nc1ccccc1-c1nc3ccccc3n12 12550498 SKRUFZJIRGTBAG-MUUNZHRXSA-N 428.495 5.377 0 50 IKAA Cc1ncc(-c2ccc(F)cc2)c([C@H]2CCCN(Cc3coc4ccccc4c3=O)C2)n1 20777757 RKRAJSAPZFRKQG-IBGZPJMESA-N 429.495 5.077 0 50 IKAA COc1ccc(Cl)cc1C(=O)Nc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1 22078922 GWPMWYQMVMNSJB-UHFFFAOYSA-N 436.939 6.151 0 50 IKAA O=C(Nc1ccc(F)c(F)c1F)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)c1cccc(Cl)c1 247802077 GLLIFOOPPYVDSS-RZAIGCCYSA-N 436.861 5.169 0 50 IKAA CC(=O)OC1=CC2=CC[C@H]3[C@@H](CC[C@]4(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]34)[C@@]2(C)CC1 256547737 DGCXQKBLGRZRTK-GEDZNKHOSA-N 426.685 8.085 0 50 IKAA Cc1ccc2oc(N3CC[C@@]4(CCCCN(C(=O)C5(C(F)F)CCCCC5)C4)C3)nc2c1 1875338085 NJICKBONLUFLBV-XMMPIXPASA-N 445.554 5.561 0 50 IKAA COc1ccc(S(=O)(=O)N(C)Cc2ccccc2-c2ccccc2)c(Cl)c1Cl 2325817096 FMWQCBCJRBTWRD-UHFFFAOYSA-N 436.360 5.490 0 50 IKAA Cc1ccc(-c2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)c3ccccc3n2)o1 671664 DWZALBFLGAASAF-UHFFFAOYSA-N 431.923 5.419 0 50 IKAA COc1ccc(C(=O)Nc2nc(-c3ccc(Cl)cc3)c(C)s2)cc1Br 877631 YXHVOWCHRXSEGA-UHFFFAOYSA-N 437.746 5.795 0 50 IKAA Cc1ccc(NC(=O)c2ccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)cc2)c(C)c1 955517 CFIQAFJKJYZIOL-UHFFFAOYSA-N 442.437 5.592 0 50 IKAA CCc1cccc(CC)c1NC(=O)c1ccc(CN(c2ccccc2)S(C)(=O)=O)cc1 1147954 RQMYLOYPLPLQDC-UHFFFAOYSA-N 436.577 5.030 0 50 IKAA O=C(Nc1ccc2c(c1)CCC2)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 2780802 GPJFQGDCDLNOBK-UHFFFAOYSA-N 428.439 5.218 0 50 IKAA COc1ccc(-c2nc(N(C(=O)C3CCCCC3)c3ccc(Cl)cc3)sc2C)cc1 2838774 ZCAJAIPAXLHTRJ-UHFFFAOYSA-N 440.996 7.026 0 50 IKAA Cc1cccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(C(C)C)ccc4o3)c2)c1 2856353 FJZPFZQFQWUOHO-UHFFFAOYSA-N 429.545 6.053 0 50 IKAA COc1ccc(Cl)cc1Nc1nc(-c2cccc(NC(=O)c3ccccc3)c2)cs1 2994942 AGYRLUDRRAJRJT-UHFFFAOYSA-N 435.936 6.468 0 50 IKAA CCOc1ccc(CCNC(=S)N[C@H](CC)c2ccc(C(C)C)cc2)cc1OCC 6555378 BQOWKUBQCLNEBP-JOCHJYFZSA-N 428.642 5.765 0 50 IKAA Cc1nc(NCc2c[nH]nc2-c2ccccc2)sc1-c1ccn(Cc2cccc(F)c2)n1 12151191 IFKZDBPEJVTRRU-UHFFFAOYSA-N 444.539 5.505 0 50 IKAA Cc1ccccc1CN1CCC(CN(Cc2cccnc2)C(=O)CCc2ccccc2)CC1 12315107 DOVXBODQZPRLRU-UHFFFAOYSA-N 441.619 5.264 0 50 IKAA COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(C(=O)c2ccccc2)cc1OC 12419759 YETBRSURMWWBQE-UHFFFAOYSA-N 443.499 5.091 0 50 IKAA CCn1c(CN2CCC[C@@H](CCC(=O)Nc3ccc(OC)cc3C)C2)nc2ccccc21 12445662 MROKJOYTZMXCET-FQEVSTJZSA-N 434.584 5.004 0 50 IKAA CCCCCn1c(=O)c(C(=O)Nc2nc(-c3ccccc3)cs2)c(O)c2ccccc21 100537064 KDOWGUKATPYYLO-UHFFFAOYSA-N 433.533 5.273 0 50 IKAA 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)C(C)C 244983840 ITBZCTBEJMCLOU-QPQOHPHJSA-N 430.610 7.109 0 50 IKAA CC(C)[C@@H](C(=O)O)N(Cc1cccc(F)c1)C(=O)OCC1c2ccccc2-c2ccccc21 390715765 CJBWENONPIDFQS-VWLOTQADSA-N 447.506 5.686 0 50 IKAA COc1ccc([C@H](CNC(=O)[C@H](CC(C)C)n2cccc2)c2c[nH]c3ccccc23)cc1 886025666 RODIQINRVTXUIN-OZXSUGGESA-N 429.564 5.514 0 50 IKAA CCc1ccc([C@H]2CCCCCN2CC(=O)N2c3ccccc3NC(=O)C23CCCC3)o1 1775996752 HCIUCASZGMFUCZ-JOCHJYFZSA-N 435.568 5.057 0 50 IKAA CN1CCO[C@H]([C@H](Nc2cccc(Cn3cnc4ccccc43)c2)c2ccc(Cl)cc2)C1 1875268862 SZSCHVWZVZZBIY-IZZNHLLZSA-N 446.982 5.222 0 50 IKAA CCOc1ccc(C(F)(F)F)cc1NS(=O)(=O)c1ccc(OC)c2ccccc12 643554 YEQSNFUVPVIRBC-UHFFFAOYSA-N 425.428 5.067 0 50 IKAA CCOc1ccccc1-c1cc(C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2n1 689180 XKRROVOPYHSMKB-UHFFFAOYSA-N 426.472 5.324 0 50 IKAA COc1cc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)cc(Br)c1O 1143865 CLTXGKLCVUCVAW-AUWJEWJLSA-N 440.702 5.058 0 50 IKAA Cc1ccc(NC2=NC(=O)C[C@H](C(=O)Nc3ccc(Oc4ccccc4)cc3)S2)cc1 1294848 KBRGELCXZJDPIE-OAQYLSRUSA-N 431.517 5.226 0 50 IKAA Cc1ccc([C@]2(C)CC(C)(C)N(C(=O)c3ccc(Cl)cc3Cl)c3ccccc32)cc1 2059677 UNXHNJQIBNUXDT-SANMLTNESA-N 438.398 7.437 0 50 IKAA Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)c1cc(F)c(F)cc1Cl 2754289 HTWSVSOLJCELMV-UHFFFAOYSA-N 444.696 6.039 0 50 IKAA CCCCc1cc(=O)oc2cc(OCC(=O)N3CCCc4ccccc43)c(Cl)cc12 2996587 VSHFQYNDDLKMGH-UHFFFAOYSA-N 425.912 5.147 0 50 IKAA CCCCC[C@H](CCC)COC(=O)c1ccccc1C(=O)OC[C@@H](CCC)CCCCC 4683287 MTYUOIVEVPTXFX-ZEQRLZLVSA-N 446.672 7.993 0 50 IKAA in-vitro CCOC(=O)c1[nH]c2c(c1Cc1ccccc1C)C(=O)C[C@H](c1ccc(OCC)cc1)C2 9560009 SEEXJLDNZLYYPO-HXUWFJFHSA-N 431.532 5.402 0 50 IKAA O=C(Nc1cccc(F)c1)[C@@H]1CC12CCN(C(=O)C1(c3ccc(Cl)cc3)CCC1)CC2 14968315 CRQZROAPCVLLQD-NRFANRHFSA-N 440.946 5.168 0 50 IKAA Cc1ccc2nc(-c3ccc(NC(=O)c4ccc(CN5CCOCC5)cc4)cc3)sc2c1 15822872 ZAINTGRWDVSSBE-UHFFFAOYSA-N 443.572 5.356 0 50 IKAA COc1ccc(C(=O)[C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(F)cc4)=NN23)cc1 19878865 PMKFDJRFFOJJQT-ZJSXRUAMSA-N 436.870 5.240 0 50 IKAA COc1ccccc1[C@H]1Oc2ccccc2C2=C1[C@@H](c1ccc(Cl)cc1)N1NC=NC1=N2 19892161 IOTSMFPFDZENLI-DNQXCXABSA-N 442.906 5.153 0 50 IKAA Cc1nc2ccccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O 169335815 MIXIIJCBELCMCZ-VWLOTQADSA-N 442.515 5.634 0 50 IKAA O=C(O)CCN(Cc1ccccc1Cl)C(=O)OCC1c2ccccc2-c2ccccc21 309573043 BXNTZNYXWQQVIW-UHFFFAOYSA-N 435.907 5.566 0 50 IKAA O=C(O)CCCN(Cc1cccc(Cl)c1)C(=O)OCC1c2ccccc2-c2ccccc21 309580610 VYALYAQOAJWEQK-UHFFFAOYSA-N 449.934 5.956 0 50 IKAA COc1ccc([C@@H]2C3=C(N=C4NC=NN42)c2cc(Cl)ccc2O[C@H]3c2ccccc2)cc1 633787 GALHNWJWOBFTGP-RPWUZVMVSA-N 442.906 5.153 0 50 IKAA COCc1nnc(SCc2cccc(Br)c2)n1-c1cccc2ccccc12 1059001 MSSQLCMFEHISRQ-UHFFFAOYSA-N 440.366 5.622 0 50 IKAA COc1ccc(NC(=O)c2ccc(NC(=O)C(c3ccccc3)c3ccccc3)cc2)cc1 1123729 HUSGEQJCOVEWEB-UHFFFAOYSA-N 436.511 5.718 0 50 IKAA COc1ccc(CSc2nnc(SCc3ccc(OC)c(F)c3)s2)cc1F 2266227 XKONKQMAOISMKT-UHFFFAOYSA-N 426.535 5.418 0 50 IKAA CCOc1ccc2nc(NC(=O)c3c(-c4c(Cl)cccc4Cl)noc3C)sc2c1 2767956 ZBJYESZSWTWMSU-UHFFFAOYSA-N 448.331 6.218 0 50 IKAA Cc1cc2nc(-c3cccc(NC(=O)COc4ccc(Cl)cc4C)c3C)oc2cc1C 2994666 NHGZEGUQOFHOMP-UHFFFAOYSA-N 434.923 6.399 0 50 IKAA CCCCN(CCCC)CCCNC(=O)c1ccc2nc(N3CCCCC3)sc2c1 5137243 DWKNCVSOUVQVMQ-UHFFFAOYSA-N 430.662 5.309 0 50 IKAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)N[C@@H](C)c1nn(CC)cc1C 6286762 RRRKWCVKRSZEBA-HNNXBMFYSA-N 442.610 5.164 0 50 IKAA CN1c2cc3c(cc2N=C(c2ccc(C(=O)O)cc2)c2ccccc21)C(C)(C)CCC3(C)C 8022476 YZZAIQOVMHVWBS-UHFFFAOYSA-N 438.571 6.984 0 50 IKAA in-vitro COc1cccc(CN2CCC(Oc3ccc(C(=O)NC4CCCC4)cc3Cl)CC2)c1 11707205 QVRXNKKPKMGROR-UHFFFAOYSA-N 442.987 5.064 0 50 IKAA CCCn1ncc(CN2CCC[C@H](C(=O)Nc3ccccc3-c3ccc(OC)cc3)C2)c1C 11842702 DYQBWWMEEZQGHA-QFIPXVFZSA-N 446.595 5.128 0 50 IKAA CN(Cc1ccsc1)Cc1cc2ccc(F)cc2n(CCSc2ccccc2)c1=O 12099368 CYEUUIDLCQDDQP-UHFFFAOYSA-N 438.593 5.626 0 50 IKAA CN(CCc1ccccc1)Cc1ccc(OC[C@@H]2CCCN(C(=O)C3CCCCC3)C2)cc1 12217653 KOQRWRCUXSEODE-AREMUKBSSA-N 448.651 5.559 0 50 IKAA O[C@@H](c1ccc2c(c1)CN(Cc1ccccn1)CCO2)C(c1ccccc1)c1ccccc1 14996793 FJGRVMOEMVXXRW-LJAQVGFWSA-N 436.555 5.342 0 50 IKAA COc1ccc(-n2nc(C3CC3)c3c(C(F)(F)F)cc(-c4ccc(F)cc4)nc32)cc1 20615456 OESCGXIBZYZOKU-UHFFFAOYSA-N 427.401 6.131 0 50 IKAA COc1cc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(F)cc4)=NN32)cc(OC)c1OC 25583273 HWZPWUIKELGLAI-NBGIEHNGSA-N 434.467 5.094 0 50 IKAA CCCCCCCCn1nc2c(Br)c(F)c(F)c(Br)c2n1 222599052 HABMVAMUZXZKCB-UHFFFAOYSA-N 425.115 5.595 0 50 IKAA CCCCCCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)/C(=C/c3cnn(C)c3)C[C@@H]12 245253575 IBNFQZMCZXLXIE-VCJRSDCQSA-N 448.651 6.290 0 50 IKAA CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 257347408 HEYPZYMGRBQTOH-MZRJDONESA-N 426.729 8.313 0 50 IKAA CC(C)Oc1ccc(-c2noc(-c3cc4n(n3)C[C@H](c3ccc(Cl)cc3)OC4)n2)cc1 263615115 APILYPKOAVPIFL-OAQYLSRUSA-N 436.899 5.312 0 50 IKAA Cc1ccc(Oc2ccc(CNC(=O)c3cc(=O)c4cc(C)c(C)cc4o3)cc2)cc1C 2050025084 RYLUYPDERDUNFR-UHFFFAOYSA-N 427.500 5.749 0 50 IKAA CC[C@@H](O)[C@H]1CCCN1c1nc(-c2ccccn2)nc2sc(C)c(-c3ccccc3)c12 2325868822 MLSNGKDUCSUGNP-WOJBJXKFSA-N 430.577 5.468 0 50 IKAA Cc1ccc(C(=O)Nc2ccc(-c3ccc(NC(=O)c4ccc(C)o4)c(C)c3)cc2C)o1 656305 ZIYBSKDSZYEJAZ-UHFFFAOYSA-N 428.488 6.278 0 50 IKAA Cc1coc(C)c1C(=O)C[C@]1(O)C(=O)N(Cc2cccc3ccccc23)c2ccccc21 1079195 WKGAZQMEDQZBFK-HHHXNRCGSA-N 425.484 5.057 0 50 IKAA O=C(NC(=S)Nc1ccc2oc(-c3ccncc3)nc2c1)c1ccc(Cl)cc1Cl 1177843 LAFHUZWFYHMFSL-UHFFFAOYSA-N 443.315 5.323 0 50 IKAA CC(C)(C)c1cc(Sc2nnc(-c3ccccc3)c3ccccc23)cc(C(C)(C)C)c1O 2191547 HOJWKHYYSDXAIB-UHFFFAOYSA-N 442.628 7.749 0 50 IKAA Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)cc12 2584076 YJQNUGCCZWGQLY-UHFFFAOYSA-N 435.858 6.320 0 50 IKAA CCCCSc1nnc2c(n1)O[C@@H](c1ccc(OC)c3ccccc13)Nc1ccccc1-2 2821997 VNXWMESFASGUSL-QHCPKHFHSA-N 444.560 6.096 0 50 IKAA CCCSc1nnc2c(n1)O[C@H](c1ccc(C)o1)Nc1ccc(Br)cc1-2 2823937 VCPFNYHKDIWSIB-MRXNPFEDSA-N 433.331 5.208 0 50 IKAA CC(C)c1cc(I)ccc1NC(=O)COc1ccc2c(c1)CCCC2 3463085 KYZKRFFORLNLAA-UHFFFAOYSA-N 449.332 5.311 0 50 IKAA COc1cc(Br)ccc1NC(=O)c1ccccc1-c1ccccc1C(=O)O 8448189 FTOUQMZFMHBWEU-UHFFFAOYSA-N 426.266 5.075 0 50 IKAA Cc1ccc(C)c(N2C(=O)N(Cc3c(F)cccc3Cl)c3ccccc3S2(=O)=O)c1 8608299 MXFYKGVAYHNKEK-UHFFFAOYSA-N 444.915 5.431 0 50 IKAA aggregator COc1ccc(NC(=O)CC[C@H]2CCCN(Cc3cccc(C(F)(F)F)c3)C2)c(C)c1 11753535 FMRJTABDCCPCDD-GOSISDBHSA-N 434.502 5.653 0 50 IKAA Cc1nc2cc(C(F)(F)F)ccc2n1C1CCN(C(=O)Cc2c[nH]c3ccccc23)CC1 11912040 CKGLMEQQDRDXMO-UHFFFAOYSA-N 440.469 5.251 0 50 IKAA O=C(Nc1ccc(Oc2ccccc2)nc1)C1CCN(Cc2cccc3cnccc23)CC1 15062158 NLNYWAFWZRHYOW-UHFFFAOYSA-N 438.531 5.273 0 50 IKAA COc1cccc(-c2cc(C(F)F)c3c(=O)[nH]c(=S)n(-c4cc(C)ccc4C)c3n2)c1 20615440 CGKLJTBICWLKFO-UHFFFAOYSA-N 439.487 5.673 0 50 IKAA COc1ccc([C@@H]2CCN(C(=O)c3cc4c(C)nn(-c5ccc(F)cc5)c4s3)C2)cc1 109926212 KSSPWUVNSRYUMI-QGZVFWFLSA-N 435.524 5.173 0 50 IKAA COc1ccc(C2=NN3[C@H](c4ccccc4)Oc4c(Cl)cc(Cl)cc4[C@H]3C2)cc1 239274963 AZTUEGNRIIFWSD-GGAORHGYSA-N 425.315 6.244 0 50 IKAA CC(C)c1noc(CCCN2CC(O)=C(c3nc(-c4ccc(Cl)cc4)cs3)C2=N)n1 252535904 HDDAESRVRQNLOZ-UHFFFAOYSA-N 443.960 5.165 0 50 IKAA C[C@H]1CCCC(=O)CCCC=Cc2cc(OCc3ccccc3Cl)cc(O)c2C(=O)O1 254721078 JZZDETIWJLYTEL-KRWDZBQOSA-N 442.939 6.106 0 50 IKAA biogenic O=C(C=C1CCC1)NC[C@H]1c2ccccc2CCN1CCOc1cccc2ccccc12 1776003597 ZWGAGKPIWNQGOH-SANMLTNESA-N 426.560 5.045 0 50 IKAA CC(C)(C)C1CCC(C(=O)N2C[C@@H](Nc3nc4ccc(F)cc4s3)C3(CCC3)C2)CC1 1875336880 OPQWEVRKDFDEFS-MYKUNDNFSA-N 443.632 6.081 0 50 IKAA Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3ccc(Cl)c(Cl)c3)s2)n1 818855 LYOHICMRPDFTTK-UHFFFAOYSA-N 439.393 5.178 0 50 IKAA COc1cc(NC(=O)Cc2ccc(Cl)cc2)ccc1NC(=O)c1ccccc1Cl 1148980 HUQXAZKXGSPSKH-UHFFFAOYSA-N 429.303 5.436 0 50 IKAA Cc1ccc2nc(-c3ccc(NC(=O)CSc4nc5ccccc5[nH]4)cc3)sc2c1 1150902 OCBGEQVCCBIPTD-UHFFFAOYSA-N 430.558 5.879 0 50 IKAA CCC(=O)N(CC[C@@H](c1ccccc1)c1ccc2c(c1)OCO2)Cc1ccc(Cl)cc1 1158447 YDTFUJNXTDACTH-QHCPKHFHSA-N 435.951 6.030 0 50 IKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)cc2C)c2ccc(Cl)cc2)cc1 1167984 IFLMVFIURVDAPU-UHFFFAOYSA-N 442.968 5.099 0 50 IKAA CCOc1ccccc1NC(=O)c1c(NC(=O)c2cccs2)sc2c1CCCCC2 1215302 JHMIAXBDNGQWSM-UHFFFAOYSA-N 440.590 5.982 0 50 IKAA O=C(Nc1ccc(I)cc1Cl)c1cccc(Cl)c1Cl 1218743 PJVRNHXMJCKRMP-UHFFFAOYSA-N 426.468 5.504 0 50 IKAA COc1ccc(C2=Cc3cc(OC)c(OC)cc3[C@@H](C(Cl)(Cl)Cl)O2)c(OC)c1 2066514 IFKZVLAQFBAJFZ-IBGZPJMESA-N 445.726 5.661 0 50 IKAA biogenic C[C@H]1CN=C(N(C(=O)Nc2cccc(Cl)c2)c2ccc(OC(F)(F)F)cc2)S1 2192042 GJQDMLUSGIVMRQ-NSHDSACASA-N 429.851 5.768 0 50 IKAA Cc1ccc(C(=O)[C@@H](OC(=O)c2ccc(CNc3ccccc3)cc2)c2ccccc2)cc1 2751332 ZOWSSBAJDUSGBF-NDEPHWFRSA-N 435.523 6.388 0 50 IKAA Cc1cc(OCC(=O)c2ccc(Br)cc2)c2c(-c3ccccc3)cc(=O)oc2c1 2812013 XZMCDCICZQYMCK-UHFFFAOYSA-N 449.300 5.793 0 50 IKAA CC(C)c1ccc(NC(=O)CSc2nnc(-c3ccc(Br)cc3)o2)cc1 2841876 WTXMDBSVQUJUBP-UHFFFAOYSA-N 432.343 5.353 0 50 IKAA Cc1cccc(NC(=O)c2cc(NC(=O)Cc3ccccc3)ccc2N2CCCCC2)c1 2859604 FXBCKPLKGBDOFG-UHFFFAOYSA-N 427.548 5.419 0 50 IKAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3)c(Cl)cc2Cl)cc1 2898818 GJHKDMINNAGFJO-UHFFFAOYSA-N 435.332 5.355 0 50 IKAA CCOC(=O)c1c(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)sc(C)c1-c1cc(C)ccc1C 3864239 ANEYESKHPUSPOS-IRXDYDNUSA-N 441.549 5.123 0 50 IKAA O=C(C[C@@H](c1ccc(Br)cc1)[C@H]1CCCCCCC1=O)c1ccc(Cl)cc1 4531612 BYDVZMZJQQWBQV-RTWAWAEBSA-N 447.800 6.999 0 50 IKAA CCOc1ccc(-c2nn(C3c4ccccc4Oc4ccccc43)c(=S)n2CC)cc1 12413654 HODQMGYCRCUIAV-UHFFFAOYSA-N 429.545 6.243 0 50 IKAA COc1ccc(NC(=O)CC[C@H]2CCCN(Cc3csc(C(C)=O)c3)C2)cc1Cl 12580331 ZPYBEMZLKYMMQS-MRXNPFEDSA-N 434.989 5.244 0 50 IKAA CC(C)c1cc(-c2nnc(SCC(=O)N[C@@H]3CCCC[C@@H]3C(C)(C)C)n2C)cs1 13322911 FYWNNAQHIRSLNQ-DLBZAZTESA-N 434.675 5.480 0 50 IKAA Cc1c(Cl)cccc1NC(=S)Nc1ccn(Cc2c(F)c(F)cc(F)c2F)n1 13330384 MLQCOKWRKGPWQA-UHFFFAOYSA-N 428.842 5.259 0 50 IKAA Cc1c([C@@H](C)NCc2cnn(-c3ccc(F)cc3)c2)cnn1-c1cccc2ccccc12 14971514 SABZAWKXYNWEKX-GOSISDBHSA-N 425.511 5.510 0 50 IKAA CCn1c(SCc2cccc3ccccc23)nnc1-c1ccc(OC2CCCC2)cc1 17096642 OBPJXZMXJPSGFT-UHFFFAOYSA-N 429.589 6.732 0 50 IKAA COCc1c(C(=O)Nc2nnc(-c3cccc(Cl)c3)s2)sc2cccc(F)c12 170620727 LDZNAQVDPCTTLV-UHFFFAOYSA-N 433.917 5.611 0 50 IKAA CCOC(=O)c1ccc(-c2ccc(-c3nc(-c4ccc(OC)c(OC)c4)cs3)o2)cc1 1857800729 LCOKHFOPRWUWOF-UHFFFAOYSA-N 435.501 5.931 0 50 IKAA O=C(Nc1ccc(Cl)cc1Cl)N[C@@H]1CCCc2sc(-c3ccc(F)cc3)nc21 1875318485 RVJSBQNMIWCPLT-MRXNPFEDSA-N 436.339 6.455 0 50 IKAA COc1cc(-c2nc(COC(=O)c3cc4c(ccc5ccccc54)o3)cs2)ccc1O 2325852385 CMYPVBPLXVJCOV-UHFFFAOYSA-N 431.469 5.781 0 50 IKAA CC[C@@H](Oc1ccccc1)C(=O)Nc1ccccc1NC(=O)[C@@H](CC)Oc1ccccc1 694588 PSZOLLPDBYLFHG-DNQXCXABSA-N 432.520 5.279 0 50 IKAA COc1cc(/C=C/C(=O)Nc2cccc(C(C)=O)c2)ccc1OCc1ccc(Cl)cc1 942441 ZLLSFVKPONYAEU-UKTHLTGXSA-N 435.907 5.782 0 50 IKAA O=C(Cc1ccccc1)Nc1ccc(NC(=O)c2cc(Br)ccc2Cl)cc1 1065033 RDIZLLNLGUPNJG-UHFFFAOYSA-N 443.728 5.536 0 50 IKAA COc1cc(OC)cc(C(=O)Nc2ccc3oc(-c4ccc(Cl)c(Cl)c4)nc3c2)c1 1172754 NQDHUILIFPFTIR-UHFFFAOYSA-N 443.286 6.071 0 50 IKAA CC(=O)c1c(C)oc2c(Cl)cc(NS(=O)(=O)c3ccc(Br)cc3)cc12 1210716 MPFWQICAVZKCHP-UHFFFAOYSA-N 442.718 5.161 0 50 IKAA Cc1ccc(NC(=O)COc2ccc(Br)cc2)cc1NC(=O)c1ccccc1 1220002 YQSTXNFLWBLBMH-UHFFFAOYSA-N 439.309 5.027 0 50 IKAA O=C(c1ccccc1)c1ccc2c3c(cccc13)C(=O)N(c1cccc(C(F)(F)F)c1)C2=O 2056013 DYPJTZZNSTZSHT-UHFFFAOYSA-N 445.396 5.890 0 50 IKAA CCCC[C@@H]1CCCC[C@H]1C(=O)Nc1c(C)ccc(S(=O)(=O)N2CCCCC2)c1C 4808002 JOJQEUXIVOQZQP-NHCUHLMSSA-N 434.646 5.413 0 50 IKAA O=C(CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1)NC[C@@H]1CC12CCCCC2 12593729 AGESGRBEHJLEGE-SFHVURJKSA-N 427.976 5.212 0 50 IKAA COc1ccc2cc(CNCCc3ccc(OC)c(OC)c3)c(-c3ccsc3)nc2c1 15067315 BXOBZOXGGGZCJM-UHFFFAOYSA-N 434.561 5.321 0 50 IKAA CCc1c(C)sc(NC(=O)[C@]2(C)CC2(Cl)Cl)c1C(=O)Nc1ccccc1OC 16400374 FPWKQTPHLCDXEI-IBGZPJMESA-N 441.380 5.402 0 50 IKAA COc1ccc(-c2cc(C(F)(F)F)c3c(C)nn(-c4ccc(C(=O)O)cc4)c3n2)cc1 20604394 DOCMYGQFJQXBLF-UHFFFAOYSA-N 427.382 5.122 0 50 IKAA CCOc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc(Br)cc4)=NN32)cc1 25558771 ISSZIJHQYGATBM-ISKFKSNPSA-N 449.348 6.090 0 50 IKAA CC(C)N(CC[C@@](CCN1CCCCC1)(C(N)=O)c1ccc(C(C)(C)C)cc1)C(C)C 40620290 GRSBBDILJFPDMS-HHHXNRCGSA-N 429.693 5.092 0 50 IKAA Oc1cc(-c2nc3ccccc3s2)cc2c1OCCN(Cc1ccc3nccnc3c1)C2 59322671 PKZVOQYTZRCKCP-UHFFFAOYSA-N 440.528 5.007 0 50 IKAA C[C@H](NC1CCC(C(C)(C)C)CC1)C12C[C@H]3C[C@@H](CC(c4ccc(Cl)cc4)(C3)C1)C2 101845862 PVHXKIIDVBUOIV-AXODAZKZSA-N 428.104 7.761 0 50 IKAA CCOC(=S)SN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)(C)C 1501018261 QDCXZVWZLHPTDJ-UHFFFAOYSA-N 433.439 5.935 0 50 IKAA NC(=O)c1cc(NC(=O)[C@@H](Cc2cccc(C(F)(F)F)c2)C2CCCCC2)ccc1F 1875308291 YJJVSHXBNHNPOF-SFHVURJKSA-N 436.449 5.321 0 50 IKAA O=C(N[C@@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl)c1ccn2ncccc12 2325825136 FZVDWKPMXIRAMY-QFIPXVFZSA-N 438.314 5.095 0 50 IKAA COc1ccccc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)N(c1ccccc1)c1ccccc1 754851 JZMVQZUBNVATRF-GOTSBHOMSA-N 426.516 5.581 0 50 IKAA COc1cc(C=O)ccc1OC(=O)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 1170746 LRVIRJGXSLNBHV-UHFFFAOYSA-N 432.863 5.233 0 50 IKAA COc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C)cc(C)c4o3)cc2)c1 1174080 FKVZSDHGJGWJNP-UHFFFAOYSA-N 431.517 5.247 0 50 IKAA O=C(Nc1ccc(NC(=O)c2cccs2)cc1)c1ccc(NC(=O)c2cccs2)cc1 1227221 HQDPMSRLNTYROL-UHFFFAOYSA-N 447.541 5.567 0 50 IKAA C[C@@H]1C[C@@H](N(C(=O)C(F)(F)F)c2ccccc2)c2ccccc2N1C(=O)C(F)(F)F 1231048 KCPQVHRXMBHNNK-MLGOLLRUSA-N 430.348 5.011 0 50 IKAA COc1cc(NC(=O)c2cc(Cl)cc(Cl)c2OC)ccc1NC(=O)c1ccco1 2884166 DROCOOUJVMETDV-UHFFFAOYSA-N 435.263 5.108 0 50 IKAA Cc1cc2nc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(Cl)cc4)c3)oc2cc1C 2954395 FNSISFNAVAFVDF-UHFFFAOYSA-N 449.963 6.200 0 50 IKAA O=c1c2ccccc2nc(/C=C/c2cccc(Br)c2)n1-c1ccccc1Cl 8817811 UCIABARSJMMPPG-OUKQBFOZSA-N 437.724 5.972 0 50 IKAA CCOc1cc(C(=O)NC[C@H](c2ccccc2)C2CCCCC2)cc(OCC)c1OCC 9614368 NWGYMBAIIKEDTI-HSZRJFAPSA-N 439.596 5.977 0 50 IKAA CO[C@H]1[C@H](NC(=O)c2ccsc2)c2ccccc2C12CCN(Cc1ccccc1C)CC2 11974785 LDWKODDTLBPNMP-RPBOFIJWSA-N 446.616 5.090 0 50 IKAA CC(C)c1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1 12383094 OMJNHCIIHXSBAM-UHFFFAOYSA-N 442.968 5.541 0 50 IKAA Cc1cccc(N2CCN(C(=O)c3cc(-c4cccnc4)nc4c(C)cccc34)CC2)c1C 17100548 KDVOZFSXFXAVGE-UHFFFAOYSA-N 436.559 5.184 0 50 IKAA CC(C)c1cc(Br)c2ccc3c(C(C)C)cc(Br)c4ccc1c2c43 114419621 NNVZVNMCMRPEND-UHFFFAOYSA-N 444.210 8.356 0 50 IKAA CCOc1ccc(C2=NN3[C@H](c4ccccc4OCC)Oc4ccc(Cl)cc4[C@H]3C2)cc1 248380890 RMTZPAIRHOQBCJ-BVAGGSTKSA-N 448.950 6.380 0 50 IKAA CC(=O)O[C@@H]1C[C@H]2CCCC[C@]2(C)[C@@H]2CC[C@@]3(C)[C@H]([C@H](C)CCCC(C)C)CC[C@@H]3[C@@H]12 254412814 MRVPOLGRRKLUQS-JGBOSVGRSA-N 430.717 8.039 0 50 IKAA Cn1c(-c2cccc(Br)c2)cn(CC(=O)c2ccc(-c3ccccc3)cc2)c1=N 334157492 BRGIZQKORDVOPQ-UHFFFAOYSA-N 446.348 5.285 0 50 IKAA CC(=O)Nc1sc(NC(=O)[C@H]2C[C@H]2c2ccc(Cl)cc2)nc1-c1ccc(Cl)cc1 1857799254 TUJDAULRBFUASV-IRXDYDNUSA-N 446.359 5.818 0 50 IKAA O=C(NCc1ccc(-n2cncn2)cc1)c1ccccc1Nc1cccc(Cl)c1Cl 1875272805 XYHFPUKHSMORRX-UHFFFAOYSA-N 438.318 5.248 0 50 IKAA Cc1ccc(-c2nnc(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)c3ccccc23)cc1 2391952 QPBHPSITFWAOGJ-UHFFFAOYSA-N 442.950 5.221 0 50 IKAA CCCCCC(=O)NC(=S)Nc1cc(C)c(O)c(-c2nc3cc(CC)ccc3o2)c1 2865886 SKWBUTDLIHCHLC-UHFFFAOYSA-N 425.554 5.465 0 50 IKAA COc1ccc(-c2nc(NC(=O)CCC(=O)c3ccccc3)sc2-c2ccccc2)cc1 2868950 PQZZNFDXSUZRKN-UHFFFAOYSA-N 442.540 6.087 0 50 IKAA O=C(/C=C/c1ccccc1)N[C@@H](Sc1nc2ccccc2o1)C(Cl)(Cl)Cl 3121430 ZYJRIPXKWRNNLE-OFAQMXQXSA-N 427.740 5.446 0 50 IKAA COc1ccc(NC(=O)[C@@H]2CCCN(CCCc3ccccc3)C2)cc1OC1CCCC1 9034247 PALBNMBVMCQMAC-JOCHJYFZSA-N 436.596 5.300 0 50 IKAA CCOc1cc(CNc2nc(C)c(-c3ccn(Cc4ccsc4)n3)s2)ccc1OC 11965200 KSXTXXGYJGXDQK-UHFFFAOYSA-N 440.594 5.444 0 50 IKAA O=C(CN1CCC(Cc2ccccc2)CC1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 12376248 KCBKMSVIEVTOOS-UHFFFAOYSA-N 444.419 5.617 0 50 IKAA O=C(C[C@]1(O)C(=O)N(Cc2c(Cl)cccc2Cl)c2ccccc21)c1cccs1 12377247 PSARHAYYIJORBG-OAQYLSRUSA-N 432.328 5.062 0 50 IKAA COc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4cccs4)=NN23)cc1OC 13616633 ZLALZZBXLIGHRE-VGSWGCGISA-N 426.925 5.661 0 50 IKAA COc1cc(/C=C/C(=O)Nc2c(C)nn(Cc3cccc(F)c3)c2C)ccc1OC(C)C 17101425 BXHXISSFKLHVJM-ZRDIBKRKSA-N 437.515 5.135 0 50 IKAA COc1ccccc1[C@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3ccco3)=NN21 25559813 ZQLZSUTVFARGDZ-LAUBAEHRSA-N 425.282 5.293 0 50 IKAA C[C@H](C(=O)c1ccccc1)c1cc(Br)ccc1-c1ccc(Br)cc1 25693525 YSKUGOPZABFFAG-AWEZNQCLSA-N 444.166 6.865 0 50 IKAA CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)O[C@H](C#N)c1ccc(F)c(Oc2ccccc2)c1 82053853 QQODLKZGRKWIFG-XFQXTVEOSA-N 434.294 6.317 0 50 IKAA in-man O=c1cc(Cc2ccccc2)[nH]c2c(-c3ccc(Cl)cc3)c(Cc3ccccc3)nn12 100527601 PYUSBAFTLXWFMZ-UHFFFAOYSA-N 425.919 5.525 0 50 IKAA C[N+]1=C(/C=C/C=C2C=C(c3ccccc3)OC(c3ccccc3)=C2)C(C)(C)c2ccccc21 141801266 HXXWPVLLOMARKB-UDWIEESQSA-N 430.571 7.288 0 50 IKAA CC(C)[Si](C(C)C)(C(C)C)n1ccc2c(Cl)c(I)cnc21 169794168 VWCPSKWKPNDOIH-UHFFFAOYSA-N 434.825 6.318 0 50 IKAA in-vitro C[C@@H](c1nc2ccccc2[nH]1)N1CC(O)=C(c2nc(-c3ccc(Cl)cc3)cs2)C1=N 252505167 VQJCPVYIXLNWJA-LBPRGKRZSA-N 435.940 5.663 0 50 IKAA Brc1ccc(OC[C@@H]2CCCN2c2cc(Nc3ccccc3)ncn2)cc1 1875324943 PEHQOVFBRUHIET-SFHVURJKSA-N 425.330 5.031 0 50 IKAA CC(=O)c1ccc(N2CC[C@H](NC(=O)C[C@@H]3CCC[C@H]4CCCC[C@H]34)C3(CCC3)C2)nc1 1875337261 VEYPXXSLFKXGSZ-KJBBBAAKSA-N 437.628 5.146 0 50 IKAA COc1ccc2c(c1)c(CC(=O)Nc1ccccc1N)c(C)n2C(=O)c1ccc(Cl)cc1 638573 PLGAEMUAVIFUDD-UHFFFAOYSA-N 447.922 5.064 0 50 IKAA CC(=O)Nc1ccc(Oc2c(F)c(F)c(Oc3ccc(NC(C)=O)cc3)c(F)c2F)cc1 639652 ASIQIZMFGIGXGA-UHFFFAOYSA-N 448.372 5.744 0 50 IKAA Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC1CCN(Cc2ccccc2)CC1 854710 OLHVTUVMCGOPOE-UHFFFAOYSA-N 444.362 5.351 0 50 IKAA COc1ccc(-c2oc3ncn4nc(-c5ccncc5)nc4c3c2-c2ccc(OC)cc2)cc1 917879 FKGWIYHFTUQBQN-UHFFFAOYSA-N 449.470 5.284 0 50 IKAA O=C(OCc1ccc(Cl)cc1)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O 1118039 AKARHOGYXHAONA-UHFFFAOYSA-N 426.255 5.151 0 50 IKAA COc1ccc(/C=C(/C(=O)Nc2ccccc2C(=O)N2CCCC2)c2ccccc2)cc1 1142819 ILADEOYTPHOEJG-LYBHJNIJSA-N 426.516 5.111 0 50 IKAA COCCOC(=O)c1c(C)oc2cc(Br)c(OCc3ccc(F)cc3)cc12 1902477 GJSKERFOPKJCNI-UHFFFAOYSA-N 437.261 5.025 0 50 IKAA biogenic COc1ccccc1NC(=O)c1c(NC(=O)c2cccc(C)c2)sc2c1CC[C@H](C)C2 2185797 RRFLRDKLDIIVQU-INIZCTEOSA-N 434.561 5.695 0 50 IKAA CCc1ccc(OCc2ccc(C(=O)Nc3cc4oc5ccccc5c4cc3OC)o2)cc1 2752136 LTAGVIOFYHKAKQ-UHFFFAOYSA-N 441.483 6.581 0 50 IKAA CC(C)OC(=O)c1c(-c2ccc(C3CCCCC3)cc2)csc1NC(=O)CCC(=O)O 2767428 XCEHGTVVCGMLMY-UHFFFAOYSA-N 443.565 5.831 0 50 IKAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCC3=CCCCC3)ccc2C)c(C)c1 2871345 PEUWOXNKVMGBTA-UHFFFAOYSA-N 426.582 5.033 0 50 IKAA CCOc1ccc([C@@H](CC(=O)O)NC(=O)[C@H](Sc2ccccc2)c2ccccc2)cc1 3624741 FOZCKDXWFYDCOW-ISKFKSNPSA-N 435.545 5.251 0 50 IKAA COc1cccc([C@@H]2CN(c3cccc(Br)c3)N=C2c2cccs2)c1OC 8385156 MYHDHOLABGMPKS-KRWDZBQOSA-N 443.366 5.536 0 50 IKAA CCOC(=O)c1c(NC(=O)c2ccc(COc3ccccc3)o2)sc2c1CCCC2 8763693 YQHOQRBIMBIMCR-UHFFFAOYSA-N 425.506 5.228 0 50 IKAA COc1ccc(CN2CC[C@@H](c3cccc(F)c3)Sc3ccccc32)c(OC)c1OC 11880516 PWWDCUCQYNUXRF-QFIPXVFZSA-N 439.552 6.095 0 50 IKAA COc1ccc(C(=O)[C@@H]2CCCN(C(=O)c3cccc(-c4ccccc4)c3)C2)cc1OC 11954039 PQPIZBPPUNPRNX-HSZRJFAPSA-N 429.516 5.106 0 50 IKAA Cc1nc(C)c(CN2CCC(C(=O)Nc3ccc(Oc4ccccc4F)cc3)CC2)nc1C 12432812 XALITIZLMBJKCO-UHFFFAOYSA-N 448.542 5.184 0 50 IKAA COc1ccccc1-n1cc(CN[C@@H](C)c2cnn(-c3cccc4ccccc34)c2C)cn1 12755394 IVWUJBDYMLUEGW-IBGZPJMESA-N 437.547 5.379 0 50 IKAA COc1cccc(-n2c(CN(C)CC(C)C)nnc2SCc2cccc(Cl)c2)c1 14885318 YVASRXBSYWMDML-UHFFFAOYSA-N 431.005 5.309 0 50 IKAA Cc1ccc([C@@H](CNC(=O)c2cc(-c3ccc(Cl)cc3)on2)N2CCC(C)CC2)o1 15860530 OKHSLLICTOTDDB-HXUWFJFHSA-N 427.932 5.099 0 50 IKAA CC(C)(C)C(=O)N[C@@H](N(Cc1ccccc1)Cc1ccccc1)C(Cl)(Cl)Cl 19228382 USOJXADMFBVUAQ-SFHVURJKSA-N 427.803 5.547 0 50 IKAA COc1ccc(C(=O)[C@@H]2CCCN(Cc3nc(-c4ccc(F)cc4)cs3)C2)c(OC)c1 20599330 XJWNEELORZHWQF-QGZVFWFLSA-N 440.540 5.061 0 50 IKAA CC1(C(=O)Nc2cccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)c2)CCCCC1 22130638 RTSYBQURJCTBPV-UHFFFAOYSA-N 440.487 5.415 0 50 IKAA Cc1ccc(-c2csc(N3N=C(c4cccs4)C[C@@H]3c3ccc(Cl)cc3)n2)cc1 28064715 CTYYMQQFHFGIBF-OAQYLSRUSA-N 436.005 7.189 0 50 IKAA C[C@]1(Cc2ccc(OC(F)(F)F)cc2)CCCN1C(=O)Nc1ccc(F)c(Cl)c1 1875305562 FFYZMNQWHYEAOQ-LJQANCHMSA-N 430.829 6.007 0 50 IKAA O=C(NC1(C(Cl)(Cl)Cl)Oc2cc(Cl)c(Cl)cc2O1)Oc1ccccc1 1050501 VMRYITBBXYPFLC-UHFFFAOYSA-N 443.497 5.577 0 50 IKAA O=C(N[C@@H]1CCCc2ccccc21)c1ccc(COc2ccccc2Br)o1 2782369 GBLRXSDFBJPTGU-LJQANCHMSA-N 426.310 5.429 0 50 IKAA Cc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1ccc(Cl)cc1 2957173 MAWJRPGGBLGIJQ-UHFFFAOYSA-N 437.977 6.052 0 50 IKAA Cc1cc2nn(-c3ccc(Cl)cc3)nc2cc1NC(=O)c1ccc(Cl)cc1Cl 2959151 OJRMXUKVOGHBCD-UHFFFAOYSA-N 431.710 5.941 0 50 IKAA O=C(Cc1ccc(Cl)cc1)Nc1ccc2oc(-c3cccc(Cl)c3Cl)nc2c1 2970742 ZUDODWHTURRNTK-UHFFFAOYSA-N 431.706 6.636 0 50 IKAA O=C(Nc1ccc2c(c1)CCC2)c1cc(-c2ccncc2)nc2ccc(Br)cc12 6457102 OYHFXIUJXZBUQY-UHFFFAOYSA-N 444.332 5.800 0 50 IKAA COc1cccc(CN2CCC(CCC(=O)N3CCC(Cc4ccccc4)CC3)CC2)c1 12055679 YTMHHCOKLNNGTN-UHFFFAOYSA-N 434.624 5.169 0 50 IKAA CSc1ccc(CC(=O)N(C)CC2CCN(CCc3ccc(Cl)cc3)CC2)cc1 12299565 KZEMFQNQRSORCF-UHFFFAOYSA-N 431.045 5.018 0 50 IKAA C[C@]1(c2ccccc2)CC(c2ccccc2)=C[C@](O)(c2ccccc2)[C@H]1C(=O)c1ccccc1 12384231 WXOFSVGQZXAZRK-QAXCHELISA-N 444.574 6.819 0 50 IKAA COc1ccc(CN(C(=O)c2cccc(F)c2)C2CCCC2)cc1OCc1cccs1 14989979 LSUVQQBPDPJYQY-UHFFFAOYSA-N 439.552 6.060 0 50 IKAA CC1(C)[C@H]2CC=C(CN3CCC(n4nccc4NC(=O)c4ccccc4Cl)CC3)[C@@H]1C2 15065083 SRUSXIZLTQITHH-RXVVDRJESA-N 439.003 5.418 0 50 IKAA COc1ccc(-c2ccccc2NC(=O)[C@H]2CCCN(Cc3cccc(F)c3F)C2)cc1 15071332 PAPPXRHZSSNDHO-FQEVSTJZSA-N 436.502 5.491 0 50 IKAA Cc1ccc(NC2(c3nnnn3-c3c(C)cccc3C)CCCCC2)c(Br)c1 22203789 CBLHRUQMNHBRHI-UHFFFAOYSA-N 440.389 5.622 0 50 IKAA O=C(NCCc1ccccc1)[C@@H]1c2ccccc2C(=O)N(Cc2ccccc2)C12CCCC2 169772732 FKUOMSZYHJFUEX-SANMLTNESA-N 438.571 5.098 0 50 IKAA CC(C)[C@@H](c1nc2ccccc2[nH]1)N1CC(O)=C(c2nc(-c3ccccc3)cs2)C1=N 252540360 PERTUKVDQKYVKM-NRFANRHFSA-N 429.549 5.646 0 50 IKAA C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1C/C(=C/c1ccc(C(F)(F)F)cc1)[C@H]2O 253498543 IVXHYDUXTYURSY-SEHSWCOWSA-N 446.553 6.383 0 50 IKAA O=C(NC[C@@H]1CCC[C@H](C(F)(F)F)C1)N1CCC(c2nc3ccccc3s2)CC1 439622751 FRUMEVWDKJSBTQ-ZBFHGGJFSA-N 425.520 5.554 0 50 IKAA Cc1ccccc1C(=O)N(Cc1ccc(OCc2ccc(Cl)cc2)cc1)c1ccccn1 1857799343 XKKCBKUORKUUAI-UHFFFAOYSA-N 442.946 6.469 0 50 IKAA Cc1ccc(-c2csc(NC(=O)N3CCCC[C@@H]3c3ncc(-c4ccccc4)[nH]3)n2)cc1 1875391424 HXQYDCYOXZHMTR-JOCHJYFZSA-N 443.576 6.268 0 50 IKAA CN(C)c1cccc(Oc2ccc(-c3noc(-c4ccc5c(c4)CCC[C@H]5N)n3)cc2)c1 2325821883 JQCQPGBLWWGNLE-XMMPIXPASA-N 426.520 5.598 0 50 IKAA CCOc1ccccc1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1 1127712 UMQROZJOYMSDTP-UHFFFAOYSA-N 430.533 5.064 0 50 IKAA CSc1nc2sc3c(c2c2nnc(SCc4ccccc4)n12)C[C@@H](C(C)C)OC3 1129292 ZHEUFBUXAVQNMV-HNNXBMFYSA-N 442.635 5.451 0 50 IKAA Cc1ccc(C)c(NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)c1 1194231 OJIYUOWFADDNNT-UHFFFAOYSA-N 436.577 5.261 0 50 IKAA O=C(NCc1ccc(Cl)cc1)c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12 1218907 FIUJAQSLZLPAME-UHFFFAOYSA-N 436.846 5.060 0 50 IKAA O=C(CSc1nnc(SCc2ccccc2)s1)Nc1ccc(Cl)c(Cl)c1 2264378 JVIMYEZENJKGFX-UHFFFAOYSA-N 442.418 5.868 0 50 IKAA CCOc1ccc(NC(=O)[C@@H](C)Sc2nc3ccc(NC(=O)CC)cc3s2)cc1 2366607 XJAQAGIFAIZVAZ-CYBMUJFWSA-N 429.567 5.163 0 50 IKAA Cc1ccccc1CN1C(=O)[C@@](O)(CC(=O)c2ccc(Cl)s2)c2cc(Cl)ccc21 2846249 FXKMWRVKEGCRLD-JOCHJYFZSA-N 446.355 5.371 0 50 IKAA CCOC(=O)[C@@H](Cc1ccccc1)C(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1 2984025 XKURGXBLOQZTEC-NRFANRHFSA-N 444.556 5.632 0 50 IKAA CCOC(=O)c1c(NC(=S)Nc2ccc(OCC)cc2)sc2c1CCCCCC2 5949217 WNVGZYSGBOSODH-UHFFFAOYSA-N 432.611 5.791 0 50 IKAA CC[C@@H](NCc1cn(-c2ccc(OC)cc2)nc1-c1ccccc1Cl)c1ccncc1 12320867 SBUVXRBNBUKDCH-XMMPIXPASA-N 432.955 5.837 0 50 IKAA COc1ccc(OC[C@@H]2CCCN(Cc3nc(-c4ccc(F)c(OC)c4)oc3C)C2)cc1 12575325 UUCLJVQBOBDWTI-GOSISDBHSA-N 440.515 5.097 0 50 IKAA Cc1cccc(-c2nc(CSc3nnc(-c4ccc(Br)o4)n3C)cs2)c1 13323959 HERGJDPRLXLBPF-UHFFFAOYSA-N 447.383 5.562 0 50 IKAA Cc1ccc(N2CCN(Cc3nc(C(c4ccccc4)c4ccccc4)no3)[C@@H](C)C2)cc1 14885762 IDFNGHDVQTTWET-QFIPXVFZSA-N 438.575 5.269 0 50 IKAA COc1ccc(-c2nn(-c3ccccc3F)cc2CN[C@H](C)c2nc(C)sc2C)cc1 15064526 XJOMGUYKZYSCRX-OAHLLOKOSA-N 436.556 5.611 0 50 IKAA CC(C)(C)CC(C)(C)c1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)c2ccccc2)c1 33965639 UZUNCLSDTUBVCN-UHFFFAOYSA-N 441.619 7.166 0 50 IKAA Cc1nc([C@H](NC(=O)c2ccc(-c3ccc(F)cc3C)c(F)c2)c2ccccc2F)no1 170629805 KBNCSJMDUDCOHK-JOCHJYFZSA-N 437.421 5.290 0 50 IKAA CC1(C)CC[C@]2(C)CC[C@]3(C)C(=C[C@@H](O)[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 221506219 UBUHIKQRNDOKCZ-IHVWMDIFSA-N 442.728 7.140 0 50 IKAA biogenic CSC1=NC2(CCN(C(=O)Nc3cccc(Cl)c3C)CC2)N=C1c1ccccc1 263617379 NLMYVPQEEFDXTB-UHFFFAOYSA-N 426.973 5.237 0 50 IKAA Cc1ccc(C(=O)Nc2nnc(-c3ccc(Oc4ccc(F)cc4)cc3Cl)s2)cc1 1775976529 OCVWNAPYCOORHQ-UHFFFAOYSA-N 439.899 6.351 0 50 IKAA COc1cccc([C@H]2C[C@H](N(C)C(=O)Cc3csc4nc(-c5ccccc5)cn34)C2)c1 1776003193 XQYKWDOJDYKDMO-MXVIHJGJSA-N 431.561 5.019 0 50 IKAA N[C@H](C(=O)Nc1ccc(N2CCCCC2)c2ncccc12)c1ccc(-c2ccccc2)cc1 1875352220 XQVFYBHZWYSECV-SANMLTNESA-N 436.559 5.531 0 50 IKAA Nc1nc(SCCOc2ccc(C(F)(F)F)cc2)nc2sc3c(c12)CCCC3 2325842776 IEPMNOPQFWKYCW-UHFFFAOYSA-N 425.501 5.342 0 50 IKAA O=C(Cc1ccc(Cl)cc1)OCc1nc2ccccc2n1CCC(=O)c1ccccc1 638445 JOZXSNZPPFIJKD-UHFFFAOYSA-N 432.907 5.249 0 50 IKAA COc1cc(Br)cc2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)c(=O)oc12 1108579 MXJKMKDBLXEVRY-UHFFFAOYSA-N 443.080 5.123 0 50 IKAA O=C(CSc1nnc(Cc2ccccc2)o1)Nc1c(Cl)cc(Cl)cc1Cl 1110924 LYDJDTHQMPIVQY-UHFFFAOYSA-N 428.728 5.351 0 50 IKAA Cc1ccc2nc(NC(=O)c3cc(I)ccc3Cl)sc2c1 1147779 OJZYDFVXPRIWLR-UHFFFAOYSA-N 428.682 5.115 0 50 IKAA O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)c1ccccc1I 1152575 QOSZUDSCCFHZEQ-UHFFFAOYSA-N 439.256 5.087 0 50 IKAA Cc1ccc(C(=O)Nc2cccc(NC(=O)COc3ccc(Br)cc3)c2)cc1 1218977 BBOAISNOGKTWKT-UHFFFAOYSA-N 439.309 5.027 0 50 IKAA CCCOC(=O)c1c(NC(=O)c2ccc(OC)cc2)sc2c1CC[C@@H](c1ccccc1)C2 2105316 JYDLQELROCJBIU-LJQANCHMSA-N 449.572 5.848 0 50 IKAA O=C(Nc1ncn(Cc2cccc(Cl)c2)n1)c1cc(-c2ccc(Cl)cc2Cl)on1 2800495 BNKBIMBQIWXFBJ-UHFFFAOYSA-N 448.697 5.194 0 50 IKAA O=C(C[C@@H](c1ccccc1)c1cc(Br)ccc1O)NCc1ccccc1Cl 2861396 NTXRKFDNANFNEY-SFHVURJKSA-N 444.756 5.647 0 50 IKAA CCCCSc1nnc2c(n1)O[C@H](c1ccc(Cl)cc1Cl)Nc1ccccc1-2 2914383 GTDFUCHOLJXYBK-GOSISDBHSA-N 433.364 6.241 0 50 IKAA Cc1cc(C)c2oc(-c3cccc(NC(=O)c4cccc(Cl)c4Cl)c3C)nc2c1 2979720 BVJRWAPSYRPDHH-UHFFFAOYSA-N 425.315 6.979 0 50 IKAA Clc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(Cl)cc2)cc1 8426711 MNTOXBCAZXVFPE-RBBKRZOGSA-N 429.734 6.889 0 50 IKAA Cc1nc(NCc2c[nH]nc2-c2ccccc2)sc1-c1ccn(Cc2ccccc2F)n1 11911975 ZYWFRFKYTQLNAQ-UHFFFAOYSA-N 444.539 5.505 0 50 IKAA O=C(CCc1nnc(CCCCc2ccccc2)o1)N1CCCC[C@H]1c1ccc(F)cc1 12588483 QXFNEHLVPSKJAS-QHCPKHFHSA-N 435.543 5.461 0 50 IKAA Cc1ccsc1-c1nc2c(sc3nc(C(F)(F)F)cc(-c4cccs4)c32)c(=O)[nH]1 20608440 TVZIXIOOBWOHKY-UHFFFAOYSA-N 449.504 6.317 0 50 IKAA C[C@H](NC(=O)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Cl)c1ccccc1 22023343 ZDQLWAGHWUQQHJ-ZDUSSCGKSA-N 444.844 5.560 0 50 IKAA Cc1ccccc1[C@@H]1Oc2ccc(Cl)cc2C2=C1[C@@H](c1ccccc1F)N1N=CNC1=N2 25783911 WNISQGAYTJXXDB-RPWUZVMVSA-N 444.897 5.592 0 50 IKAA Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(=O)c3cc(Cl)ccc32)c(C)c1 34509295 VENGMROMZOKURN-UHFFFAOYSA-N 446.934 5.832 0 50 IKAA in-vitro CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccccc2)N3)C1 101937804 ZMZPAUDBSYMXPM-MOKWFATOSA-N 446.517 5.584 0 50 IKAA CCCC[Sn](CCCC)(CCCC)c1ccc(Br)cn1 170161991 ZQJRPQMEYHJPJK-UHFFFAOYSA-N 447.049 5.900 0 50 IKAA CC(C)(C)OC(=O)N[C@H]1CC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)CC1 952849249 MQIQCLBCUHBDRL-HDICACEKSA-N 436.552 5.361 0 50 IKAA O=C(c1cc(-c2ccc3c(c2)CCCC3)on1)N(Cc1cccc(F)c1)c1ccccn1 1775977599 VOWCUYQWKJPSOV-UHFFFAOYSA-N 427.479 5.602 0 50 IKAA FC(F)(F)c1nc(N2CC[C@H]3CN(Cc4ccc(Cl)s4)C[C@@H]32)c2ccccc2n1 1775988492 JSYGDWCVXAYZSJ-LRDDRELGSA-N 438.906 5.074 0 50 IKAA CC(C)c1cc(NC(=O)NCc2ccc(F)cc2Br)n(Cc2ccccc2)n1 1875336458 FETGVMSNRQBWNF-UHFFFAOYSA-N 445.336 5.278 0 50 IKAA Fc1ccc([C@H](COc2ccccc2)NCc2cc(-c3cccs3)on2)cc1Cl 2325879627 BHMVAVNKUHJPSZ-FQEVSTJZSA-N 428.916 6.106 0 50 IKAA CC[C@@H](Sc1nnc2c3ccccc3n(C(C)C)c2n1)C(=O)Nc1ccccc1OC 796583 UELUGZLMCRICCD-LJQANCHMSA-N 435.553 5.078 0 50 IKAA Cc1cc(C)c(NC(=O)CSc2nnc(NC(=O)c3ccccc3Cl)s2)c(C)c1 1156598 DYXUJNSVSUDKTN-UHFFFAOYSA-N 446.985 5.100 0 50 IKAA CSc1ccc([C@@H]2Nc3ccc(Br)cc3-c3nnc(SC)nc3O2)cc1 1160437 PQOSKHCGCHJBCY-MRXNPFEDSA-N 447.383 5.248 0 50 IKAA O=C(Nc1cccc(NC(=S)NC(=O)c2cccc3ccccc23)c1)c1ccccc1 1175704 KVNGDSMNEWPQSK-UHFFFAOYSA-N 425.513 5.219 0 50 IKAA O=C(C1CCN(Cc2cccc(OCc3ccccc3)c2)CC1)N1CCc2ccccc2C1 1179482 VYRFVOJNHYJOTF-UHFFFAOYSA-N 440.587 5.063 0 50 IKAA O=c1cc(-c2ccc(Cl)cc2Cl)nc(-c2cccc(I)c2)o1 2279077 RAHQNJSCFGKWSG-UHFFFAOYSA-N 444.055 5.280 0 50 IKAA O=C(CSCCSCC(=O)Nc1cccc(Cl)c1)Nc1cccc(Cl)c1 2534585 RQIDJKJFDYUEOZ-UHFFFAOYSA-N 429.394 5.037 0 50 IKAA CC(C)c1ccc(-c2csc3ncnc(Nc4ccc(Cl)c(C(F)(F)F)c4)c23)cc1 2680184 AOVOJXONRLBXHP-UHFFFAOYSA-N 447.913 7.898 0 50 IKAA CSc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2ccccc2)cc1 2872426 PQSBAQJELGAXEX-OAQYLSRUSA-N 433.916 5.918 0 50 IKAA Cc1cc(C)c2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(C)c(C)c4)c3)nc2c1 2983138 NYRZLFQFKXUKDZ-UHFFFAOYSA-N 443.572 6.164 0 50 IKAA CCSc1nnc2c(n1)O[C@H](c1cccc(Cl)c1)Nc1ccc(Br)cc1-2 3001043 IPFWSAHLJZGYIB-MRXNPFEDSA-N 449.761 5.570 0 50 IKAA O=C1C[C@H](c2nc3ccccc3n2CCCOc2ccccc2)CN1c1ccc(F)cc1 8606459 BODLJCWYIGGXEO-IBGZPJMESA-N 429.495 5.165 0 50 IKAA Cc1nc2sccn2c1CN(Cc1cccnc1)C[C@H]1CCCN(C2CCCCC2)C1 11663870 QMSJPTHWNCOGKN-JOCHJYFZSA-N 437.657 5.146 0 50 IKAA CC1=C(C)C[C@@H](C(=O)Nc2sc(C(C)C)cc2C(=O)Nc2ccccc2)[C@@H](C(=O)O)C1 19632102 CMJYPFIVKMPALK-MSOLQXFVSA-N 440.565 5.510 0 50 IKAA COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)N(Cc1cccc(Cl)c1)CC2 19732541 RPBGYMCXNLUKRG-DEOSSOPVSA-N 428.359 6.158 0 50 IKAA CC(=O)Nc1ccc(CN2CCc3c([nH]c4ccccc34)[C@H]2c2cc(F)ccc2F)cc1 20601516 UCIWLRAQAFZJPL-AREMUKBSSA-N 431.486 5.552 0 50 IKAA CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@H](CC[C@@H]4[C@H](C)CC[C@H](C)C(C)C)[C@@H]3CC[C@H]2C1 257350712 ZLILDNLHVMTMDV-KIWUSJRJSA-N 442.728 8.206 0 50 IKAA CC[C@H](CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C(C)(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 257355691 BZLJKZDXPAIJIA-KDGSDEDLSA-N 440.756 8.869 0 50 IKAA O=C(Nc1ccc(Br)cc1Cl)N1CCC(c2ncc3n2CCCC3)CC1 432889454 XMOOSVAVWIELRB-UHFFFAOYSA-N 437.769 5.047 0 50 IKAA O=C(NCc1ccc(C(F)(F)F)cc1)N1CCCCC[C@H]1c1ccc(C(F)(F)F)cc1 1875305418 DEWPWDIQUZKNEI-IBGZPJMESA-N 444.419 6.551 0 50 IKAA Cc1cccc(-c2noc(-c3scc4c3NC(=O)C4(c3ccccc3)c3ccccc3)n2)c1 1875347826 XPZJNQDZGABHCG-UHFFFAOYSA-N 449.535 6.060 0 50 IKAA O=C(N[C@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl)c1ccn2ccccc12 2325825250 JPDRIAOPSBYWRQ-HSZRJFAPSA-N 437.326 5.700 0 50 IKAA O=C(/C=C/c1cccc2ccccc12)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 1173674 QEVQKHPVMQOKLR-SFQUDFHCSA-N 434.561 5.056 0 50 IKAA COc1cc(Nc2nc(-c3ccc(Br)cc3)cs2)c(OC)cc1Cl 1194079 CMXGGMKUJJDFGF-UHFFFAOYSA-N 425.735 5.987 0 50 IKAA CC[C@H](Oc1cccc(NC(=O)c2ccc(Br)cc2)c1)C(=O)c1ccccc1 2079722 BHHTWQDODXTNQT-NRFANRHFSA-N 438.321 5.742 0 50 IKAA C[C@@H]1CCCCN1C(=O)c1nn2c(c1Cl)N[C@@H](c1cccs1)C[C@H]2C(F)(F)F 4177811 HXFMAPRWVFBYGN-WZRBSPASSA-N 432.899 5.273 0 50 IKAA Cc1ccccc1-c1ccc(CN2CC[C@H]3[C@H](CCC(=O)N3Cc3cccnc3)C2)cc1 14886827 IZTCKFANKIHNDE-VPUSJEBWSA-N 425.576 5.070 0 50 IKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3C2CCCCC2)cc1 17265225 IMLSMVPEHSIEGN-GMAHTHKFSA-N 441.369 5.908 0 50 IKAA CCOP(=O)(OCC)[C@H](Nc1cccc(C(F)(F)F)c1)c1c[nH]c2ccccc12 22014850 CTAHOYADXDBNCI-IBGZPJMESA-N 426.375 6.564 0 50 IKAA CCOC(=O)Nc1sc(NC(=O)[C@@H]2C[C@H]2c2cccs2)nc1-c1ccc(C)cc1 1857798808 BGTNOWHMCRAMGC-HUUCEWRRSA-N 427.551 5.491 0 50 IKAA CC(C)C[C@H](NC(=O)c1cnc(OCc2ccccc2)cn1)c1cccc(C(F)(F)F)c1 1875330457 YKRYLMJHUHOMCR-FQEVSTJZSA-N 443.469 5.592 0 50 IKAA O=C(COc1cc(Cl)c(Cl)cc1Cl)Nc1cccc(NC(=O)c2ccco2)c1 678777 HCBKNWZRMVQYBR-UHFFFAOYSA-N 439.682 5.510 0 50 IKAA O=C(Nc1ccc(Cl)c(Cl)c1)Nc1cnn(Cc2ccc(Br)cc2)c1 1119083 KIVRZJKJJHBHOG-UHFFFAOYSA-N 440.128 5.645 0 50 IKAA O=C(Nc1ccccc1Cl)c1ccc2nc(N3C(=O)c4ccccc4C3=O)sc2c1 1163972 BPOCIWYQZATYIO-UHFFFAOYSA-N 433.876 5.003 0 50 IKAA COc1cc(NC(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)c(OC)cc1Cl 2411716 RTWBBNQBWNURPD-UHFFFAOYSA-N 435.863 5.383 0 50 IKAA Cc1cc(NC(=O)c2sc3cc(Cl)ccc3c2Cl)ccc1NC(=O)c1ccco1 2861536 CCYCWEWIYFEHSN-UHFFFAOYSA-N 445.327 6.614 0 50 IKAA COc1c(C)cc(Br)cc1C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1 2861686 JGWXFYLXXQTHTM-UHFFFAOYSA-N 438.281 5.222 0 50 IKAA CCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccccc2)cc1 2861794 ITTLERJJWAHLET-DEOSSOPVSA-N 425.484 5.327 0 50 IKAA O=C(Nc1ccc(I)cc1)c1sc2cccc(Cl)c2c1Cl 2947649 SIOLUORKASLPFG-UHFFFAOYSA-N 448.112 6.065 0 50 IKAA c1ccc2nc(-c3ccc(Sc4ccc(-c5cnc6ccccc6n5)cc4)cc3)cnc2c1 3122246 IAIKJYKVDXQVPU-UHFFFAOYSA-N 442.547 7.058 0 50 IKAA Cc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(F)cc2)cc1 8426625 VKTHWCUSUZHQKJ-FYYLOGMGSA-N 437.312 6.139 0 50 IKAA CC[C@H](OC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccc(C)cc12)C(=O)c1ccccc1 8721663 KFRFEXIVXZXUGD-VWLOTQADSA-N 443.930 6.682 0 50 IKAA COCc1ccc(C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2c2ccccc2OC)s1 11946590 UVICWNQYTBKHAB-DEOSSOPVSA-N 432.545 5.172 0 50 IKAA C/C=C/c1cnc(-c2cccnc2)nc1C1CCN(C(=O)/C=C/c2ccccc2Cl)CC1 12053679 ZTJHMMMEEKNHDX-XZIZKXPQSA-N 444.966 5.645 0 50 IKAA O=C(Nc1cccc(-c2cc3ccccc3[nH]2)c1)C1CCN(C(=O)[C@@H]2CC=CCC2)CC1 12313899 QHBBOMJXUHDJBU-HXUWFJFHSA-N 427.548 5.368 0 50 IKAA CCCN1CCC2(CC1)Oc1ccccc1[C@@H]1CC(c3ccc(Br)cc3)=NN12 15224429 IWBUKYVEGJWBOC-NRFANRHFSA-N 440.385 5.195 0 50 IKAA CCc1ccc(-c2cc(C(=O)NCc3cnn(CC)c3C)c3ccc(Cl)c(C)c3n2)cc1 19645551 ASUYYVKCDZUUPT-UHFFFAOYSA-N 446.982 5.881 0 50 IKAA COc1cc2c(-c3ccccc3)c(C)oc2cc1CN1CCN(Cc2ccccc2)CC1 19771251 RQIUJKJPQZDZJX-UHFFFAOYSA-N 426.560 5.735 0 50 IKAA Cc1ccc(C(=O)[C@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccccc4)=NN32)cc1 19893293 GZYJBBTUDLJBBG-XUZZJYLKSA-N 437.326 6.054 0 50 IKAA CN(Cc1nc(-c2ccncc2)no1)Cc1cn(C)nc1-c1ccc(C2CCCCC2)cc1 20601298 VRZOLHHPPQGQNU-UHFFFAOYSA-N 442.567 5.212 0 50 IKAA CCOP(=O)(OCC)[C@@H](Nc1ccc(CC)cc1)c1cc(Cl)cc(Cl)c1OC 22017830 HNMCSDIHVFUJSD-HXUWFJFHSA-N 446.311 6.941 0 50 IKAA O=P(Nc1ccccc1Cl)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1 25579631 JGNSABADASKMFC-UHFFFAOYSA-N 428.639 7.325 0 50 IKAA CCCC[C@H](Sc1nc(Cl)cc(Nc2ccc3ncccc3c2)n1)C(=O)OCC 40866790 PGDAEUTURQTTPZ-KRWDZBQOSA-N 430.961 5.636 0 50 IKAA O=C(O)[C@H]1CCCN(CCO[C@@H](c2ccccc2)c2ccc(Cl)c(C(F)(F)F)c2)C1 82048292 JKIRRUZTMFSVDW-PXNSSMCTSA-N 441.877 5.261 0 50 IKAA C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(C(=O)Nc4cccc(Cl)c4Cl)cc3)C(=O)[C@H]2C1 239235391 VWOOMHRDUWLVNY-KCXAZCMYSA-N 431.319 5.171 0 50 IKAA Cc1cccc(CN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C(C)C)c1 309573088 CROYXISIFYDSOD-SANMLTNESA-N 443.543 5.855 0 50 IKAA Cc1nc(NC(=O)N[C@H]2CC[C@H](c3cccc(F)c3)C2)sc1Cc1ccc(F)cc1 1875336643 IXXYKLUJKHOUPP-PXNSSMCTSA-N 427.520 5.778 0 50 IKAA Cc1nc(NC(=O)N[C@@H]2CC[C@@H](c3cccc(F)c3)C2)sc1Cc1ccc(F)cc1 1875336652 IXXYKLUJKHOUPP-YLJYHZDGSA-N 427.520 5.778 0 50 IKAA COc1ccc(C(=O)Nc2cc(-c3ccc(OC4CCCC4)cc3)ccc2C(=O)O)cc1 1875343785 UQLOSGYADUPVMU-UHFFFAOYSA-N 431.488 5.634 0 50 IKAA CCC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(C)c(Cl)c3)C(=O)[C@@H]12 708081 UDGLRUCKYKVVIR-PGAZUGQPSA-N 427.931 5.609 0 50 IKAA Cc1ccc(C(C)C)c(OCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)c1 1158709 JSGWRDNGUGFGBD-UHFFFAOYSA-N 445.382 6.022 0 50 IKAA CC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=S)NC(=O)c3ccccc3)cc2)cc1 1185761 IYSBJGSUUVZMOX-UHFFFAOYSA-N 431.561 5.363 0 50 IKAA COc1cccc(C2(c3cccc(OC)c3)C[C@H]2C(=O)Nc2cccc(C(F)(F)F)c2)c1 1187056 QRZXGQUITUCURG-QFIPXVFZSA-N 441.449 5.667 0 50 IKAA CCOC(=O)c1c(NC(=O)CSc2ccccc2)sc(CC)c1-c1ccccc1 2060329 LVDCQXQBFBMINU-UHFFFAOYSA-N 425.575 5.885 0 50 IKAA CC(C)c1ccc2oc(-c3cc(NC(=S)NC(=O)c4cccc(F)c4)ccc3O)nc2c1 2235776 HTWFJLDYRVJJGK-UHFFFAOYSA-N 449.507 5.590 0 50 IKAA CCOC(=O)c1c(NC(=O)c2ccccc2C)sc(C)c1-c1ccc(OC)c(OC)c1 2249505 FCWCHJKICBACQQ-UHFFFAOYSA-N 439.533 5.478 0 50 IKAA CCCSc1nc2c(c(=O)n1-c1ccc(OC)cc1)C1(CCCCC1)Cc1ccccc1-2 2254618 CHIXXJZOTDSQMY-UHFFFAOYSA-N 446.616 6.168 0 50 IKAA CCCc1ncc(CN2CCC(C(=O)Nc3ccc(Oc4ccccc4F)cc3)CC2)cn1 12023309 GHYWHPMDWRWXAM-UHFFFAOYSA-N 448.542 5.211 0 50 IKAA O=C(c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1)N1CC[C@H](C2CCCCC2)C1 12308652 LXLQMACMPUZGNK-DEOSSOPVSA-N 447.623 5.167 0 50 IKAA CCOc1ccc(C2=NN(c3cccc(Br)c3)[C@@H](c3cccs3)C2)cc1 13562820 CSCWVZRQWOZYAT-HXUWFJFHSA-N 427.367 6.265 0 50 IKAA CCn1c(CC2CCCCC2)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl 17095345 SYTPTDAWRZMCJN-UHFFFAOYSA-N 427.401 5.458 0 50 IKAA CC(C)(C)c1cc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc(C(C)(C)C)c1O 19536292 KDMZCSDPGKOIGA-UHFFFAOYSA-N 438.612 5.034 0 50 IKAA COc1cc(OC)c([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(F)cc4)=NN23)cc1OC 25583166 HJWQVJMHMFWSQI-NLFFAJNJSA-N 434.467 5.094 0 50 IKAA Cn1c(=O)oc2ccc(CSCc3csc(-c4c(Cl)cccc4Cl)n3)cc21 1875330189 RNEXTNWMNMMVSP-UHFFFAOYSA-N 437.373 5.995 0 50 IKAA CC(C)c1cc(C2CCCC2)nc(N2CC[C@H](C)[C@@H](NC(=O)C(C)(C)CC(C)(C)C)C2)n1 1875336482 GHXOEUWVEOULTE-CVDCTZTESA-N 442.692 6.051 0 50 IKAA O=C(Nc1cccnc1Oc1ccccc1)c1ccc2c(c1)CCCN2C(=O)c1ccccc1 2325705109 JVKBDVAATOGCME-UHFFFAOYSA-N 449.510 5.719 0 50 IKAA Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(I)cc1 636727 DEJMFURKEAUJHW-UHFFFAOYSA-N 438.652 5.160 0 50 IKAA CC(C)c1cccc(C(C)C)c1NC(=O)Cn1cnc2sc3c(c2c1=O)CC[C@H](C)C3 956579 YAGXBUMWLLJJJH-INIZCTEOSA-N 437.609 5.468 0 50 IKAA O=C(Nc1ccccc1Br)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 1152734 YSHCHKBWERUGCW-UHFFFAOYSA-N 436.284 5.693 0 50 IKAA O=C(Nc1ccccc1Cl)c1c(NC(=O)C(Cl)(Cl)Cl)sc2c1CCC2 1216596 VTMKILNKRGEQRM-UHFFFAOYSA-N 438.163 5.451 0 50 IKAA Cc1ccc(NC(=O)/C(=C/c2ccc(Br)cc2)NC(=O)c2ccccc2)cc1 1250455 GYNAMFQIGQXKGG-QNGOZBTKSA-N 435.321 5.167 0 50 IKAA COc1cc(OC)c(C2N(c3ccccc3)CCN2c2ccccc2)cc1Br 2186994 QIRHONVFSWMVNO-UHFFFAOYSA-N 439.353 5.492 0 50 IKAA Fc1ccc(-n2c(SCCOc3ccccc3Cl)nnc2-c2ccncc2)cc1 2837696 WPBMEYWMJIJHSK-UHFFFAOYSA-N 426.904 5.293 0 50 IKAA COc1c(F)c(F)c(C(=O)Nc2cc(-c3nc4ccccc4s3)ccc2C)c(F)c1F 2879890 PMHJORNZXDPTSJ-UHFFFAOYSA-N 446.425 6.089 0 50 IKAA O=C(NCc1ccc(-c2nc3ccccc3o2)cc1)c1cc(Br)ccc1Cl 2880706 MYWDOACDILJQQO-UHFFFAOYSA-N 441.712 5.841 0 50 IKAA Cc1cc2nc(-c3ccc(C)c(NC(=O)COc4ccc(Cl)cc4C)c3)oc2cc1C 2979754 AKHMCBSRABJZNY-UHFFFAOYSA-N 434.923 6.399 0 50 IKAA O=C(Nc1cccc(O)c1)c1ccc2c(c1)C(=O)N(c1ccccc1-c1ccccc1)C2=O 3144071 MUNODORJNGQBCD-UHFFFAOYSA-N 434.451 5.112 0 50 IKAA CCCCOc1ccc(C2(CNC(=O)Cc3ccc(OC)c(OC)c3)CCCC2)cc1 4405150 UKEXJENTCZBTAI-UHFFFAOYSA-N 425.569 5.053 0 50 IKAA COc1cccc(-c2nc3ccccc3n2-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1 4855402 PPVBBXLKINKIPF-UHFFFAOYSA-N 428.576 7.002 0 50 IKAA Cc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4cccs4)=NN32)cc1 8771220 FPXPCILUEYYFDG-RXVVDRJESA-N 425.351 6.061 0 50 IKAA CCOc1ccc(NC(=O)Nc2nnc(COc3ccccc3[C@@H](C)CC)s2)cc1 9043795 WUZRXOILBRLCRP-HNNXBMFYSA-N 426.542 5.673 0 50 IKAA COc1cccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4cccs4)=NN32)c1OC 12196351 OVQJWZVQCJAZKM-VGOFRKELSA-N 426.925 5.661 0 50 IKAA O=C(c1cc(-c2cccc(Cl)c2)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1 19644069 VLFDNCBVNFNPFH-UHFFFAOYSA-N 445.925 5.657 0 50 IKAA CC(=O)Nc1ccc(CN2CCc3c([nH]c4ccccc34)[C@@H]2c2cnn(C(C)C)c2)s1 20776549 RZJKVFPPXHOHQH-DEOSSOPVSA-N 433.581 5.113 0 50 IKAA COc1ccc2[nH]c3c(c2c1)CCC[C@H]3NC(=O)[C@@H](C)c1ccc(C[C@@H]2CCCC2=O)cc1 253396703 BFIWXCINVKVDRY-APJQNUAFSA-N 444.575 5.386 0 50 IKAA Cc1nc(-c2ccc(NC(=O)c3ccc(Nc4ncnc5ccccc45)cc3)cc2)cs1 1875334756 CTHRMJGTYLFZIE-UHFFFAOYSA-N 437.528 6.058 0 50 IKAA O=C(NC(=S)Nc1ccc(NC(=O)c2ccco2)cc1)c1ccc(-c2ccccc2)cc1 724406 CWODGDXPDXULFF-UHFFFAOYSA-N 441.512 5.326 0 50 IKAA COc1ccc(-n2nc3ccc(NC(=O)c4sc5ccccc5c4Cl)cc3n2)cc1 1185272 ISGBMWMDEMPKGK-UHFFFAOYSA-N 434.908 5.550 0 50 IKAA Cc1ccc2nc(-c3ccc(Cl)c(NC(=O)c4ccc(Br)o4)c3)oc2c1 1216632 RQQSKFINURTHDH-UHFFFAOYSA-N 431.673 6.064 0 50 IKAA CCCCSc1nnc2c(n1)O[C@@H](c1ccc(OC)c(OCC)c1)Nc1ccccc1-2 2096008 GGTHBZVVQKJTDP-NRFANRHFSA-N 438.553 5.341 0 50 IKAA COCCOC(=O)c1c(NC(=O)Nc2ccc(Cl)c(Cl)c2)sc2c1CCCC2 2103228 PWKZNYVUGUMMIQ-UHFFFAOYSA-N 443.352 5.381 0 50 IKAA O=c1c2ccccc2nc(SCc2c(Cl)cccc2Cl)n1-c1ccc(Cl)cc1 2259290 OLNOZMYFBVFPNB-UHFFFAOYSA-N 447.774 6.638 0 50 IKAA O=C(Cc1ccccc1)Nc1scc(-c2ccccc2)c1C(=O)Nc1cccc(Cl)c1 2841380 NIRSCJGUUKFRDW-UHFFFAOYSA-N 446.959 6.502 0 50 IKAA C[C@@H](NC(=O)c1ccccc1-c1ccccc1C(=O)N[C@H](C)c1ccccc1)c1ccccc1 2932967 SJVGQUXDFODSJJ-FGZHOGPDSA-N 448.566 6.336 0 50 IKAA Oc1cc(OCc2cnn(-c3ccccc3)c2)ccc1-c1n[nH]cc1Oc1ccccc1F 5359956 BVBAXZBRLNZWKF-UHFFFAOYSA-N 442.450 5.478 0 50 IKAA CC1(C)C[C@H](NC(=O)c2ccccc2Cl)C[C@@](C)(CNC(=O)c2ccccc2Cl)C1 8455675 NBCPDNQJZGBUMD-UPCLLVRISA-N 447.406 5.738 0 50 IKAA COc1ccc(C(=O)COC(=O)Cc2ccc(-c3ccccc3)cc2)cc1Br 8721639 XPQKZEFJARRHSY-UHFFFAOYSA-N 439.305 5.093 0 50 IKAA Cc1cccc(-n2ccnc2CN(Cc2cccnc2)CC2CCN(C3CCCC3)CC2)c1 12301474 VCZVZPXKFIELPE-UHFFFAOYSA-N 443.639 5.233 0 50 IKAA Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)Nc1cccc(Br)c1 13331632 NOHDAVQNAZCXBP-UHFFFAOYSA-N 433.737 5.608 0 50 IKAA O=C1COc2ccc(-c3cc(-c4ccc(Cl)cc4)c4c(n3)-c3ccccc3OC4)cc2N1 13828426 RXEKKFCFABAOKA-UHFFFAOYSA-N 440.886 5.959 0 50 IKAA CC1=C(C)C[C@@H](C(=O)O)[C@@H](C(=O)Nc2sc(C(C)C)cc2C(=O)Nc2ccccc2)C1 19632110 CMJYPFIVKMPALK-ZWKOTPCHSA-N 440.565 5.510 0 50 IKAA CCc1c(C)sc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)c1C(=O)Nc1cccc(Cl)c1 19648367 MWPUHFRDEDZMKG-SJORKVTESA-N 448.972 5.354 0 50 IKAA CC(=O)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C 253506184 XRPYRCCVSZYAQT-JWCTZBOYSA-N 428.657 6.893 0 50 IKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CCC(C)C)[C@H](c3cccc(O)c3)C2=C1O 409415544 OMNNRPLYVWSWNG-QHCPKHFHSA-N 429.520 5.243 0 50 IKAA CCCOc1cc(C)c(C(C)C)cc1S(=O)(=O)Oc1ccc(Cl)c2cccnc12 1875318568 UEDWOIHUHOEMFS-UHFFFAOYSA-N 433.957 5.877 0 50 IKAA C[C@H]1CCc2cc(F)ccc2N1C(=O)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12 815270 FRYWVQCGKGGVPI-AWEZNQCLSA-N 436.437 5.455 0 50 IKAA Cc1ccc(-c2nc(NC(=O)c3cc(-c4ccc(C)o4)nc4ccccc34)sc2C)cc1 1009257 ICCVYVATBRBWOK-UHFFFAOYSA-N 439.540 6.796 0 50 IKAA Cc1ccc(-c2nn(-c3ccccc3)cc2CN(Cc2ccccc2)C(=O)c2ccco2)o1 1109320 DIIPVKMKYVOJEH-UHFFFAOYSA-N 437.499 5.876 0 50 IKAA COc1ccc(-c2cc(=O)oc3cc(OCC(=O)Nc4c(C)cccc4C)ccc23)cc1 1121049 IOVBJONKRAFPCV-UHFFFAOYSA-N 429.472 5.103 0 50 IKAA biogenic O=C(COc1ccc(Br)cc1Cl)Nc1ccc(OCc2ccccc2)cc1 1169006 QYQBBVNLVJEWSZ-UHFFFAOYSA-N 446.728 5.699 0 50 IKAA CCOC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)cc1 1178612 JBHNGKCOJXLYHW-UHFFFAOYSA-N 425.488 5.277 0 50 IKAA O=C(NCc1ccccc1)c1cn(-c2ccccc2)nc1-c1cccc(Br)c1 1196257 RPAGNQBIAKFCNN-UHFFFAOYSA-N 432.321 5.232 0 50 IKAA Cc1cc(OCC(=O)Nc2ccc3c(C(F)(F)F)cc(=O)oc3c2)cc(C)c1Cl 2753022 DBUWLDDNTOBCEH-UHFFFAOYSA-N 425.790 5.100 0 50 IKAA Cc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1ccccc1Cl 2982367 HYYOUCDOVCZUKE-UHFFFAOYSA-N 437.977 6.052 0 50 IKAA Cc1cc2nc(-c3ccc(C)c(NC(=S)NC(=O)c4ccccc4Cl)c3)oc2cc1C 2983056 AHMXBYLSKVFQHW-UHFFFAOYSA-N 449.963 6.200 0 50 IKAA CCOc1ccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccccc4)=NN32)cc1 9216312 JVXNBKUJGKNQMW-LADGPHEKSA-N 439.342 6.634 0 50 IKAA C[C@H](NC(=O)CC[C@@]1(Cc2ccc(-c3ccccc3)cc2)CCC(=O)N1)c1cccs1 11872439 NNPOFTHCBDVNFL-SIBVEZHUSA-N 432.589 5.264 0 50 IKAA CCOc1cc(/C=C2\SC(=O)NC2=O)cc(Cl)c1OCCOc1ccc(C)cc1C 15800200 RYQMAOQQSBDAIR-UNOMPAQXSA-N 447.940 5.137 0 50 IKAA COCCCn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc4ccccc4c3)nc21 20605214 NPVDYUTUNAMOQC-UHFFFAOYSA-N 445.466 5.330 0 50 IKAA Oc1ccc(-c2csc(-c3cccc(-c4nc(-c5ccc(O)cc5)cs4)c3)n2)cc1 84847042 BAVUOVQMFPDJEE-UHFFFAOYSA-N 428.538 6.679 0 50 IKAA O=C(CCc1ccccc1)Nc1ccccc1-c1ccccc1NC(=O)CCc1ccccc1 2132544 FJROCCWKLYTGOD-UHFFFAOYSA-N 448.566 6.496 0 50 IKAA Nc1c(C(=O)N(c2ccccc2)c2ccccc2)sc2nc3c(cc12)CCCCCC3 2152667 JCGNSKLGEMYFNW-UHFFFAOYSA-N 427.573 6.516 0 50 IKAA O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1cccc2ccccc12 3085965 KBZCRZZMAAJSHY-UHFFFAOYSA-N 429.086 6.404 0 50 IKAA CCOc1ccc(NC(=O)c2c(NC(=O)c3cccs3)sc3c2CCCCC3)cc1 3100274 YSTHYIBWBRJYIX-UHFFFAOYSA-N 440.590 5.982 0 50 IKAA CC(C)CCNC(=O)Nc1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2 8610386 PKZKUPHGVGSGRH-UHFFFAOYSA-N 445.588 6.166 0 50 IKAA aggregator Fc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccccc2F)N2NC=NC2=N3)cc1 9462230 VWQIASPGQISLOM-DHIUTWEWSA-N 448.860 5.422 0 50 IKAA Cc1cccnc1-c1cccc2c1O[C@H](CNC(=O)[C@H]1CCCc3c1[nH]c1ccccc31)C2 11791098 ONYICTGGVHGQPW-CVDCTZTESA-N 437.543 5.078 0 50 IKAA COc1ccc(-c2nc(CN3CCC[C@@H](COc4ccc(F)cc4)C3)c(C)o2)c(OC)c1 11816838 KLQSEJKEUNSWFO-GOSISDBHSA-N 440.515 5.097 0 50 IKAA CCOc1ccc2nc(CN3CCC[C@@H](CCC(=O)Nc4ccccc4F)C3)ccc2c1 12304237 RLMLUFOTISJWDY-IBGZPJMESA-N 435.543 5.404 0 50 IKAA CCOc1ccccc1NC(=O)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12 12412488 UCGXANIOEQVELR-UHFFFAOYSA-N 432.907 5.563 0 50 IKAA O=C(c1cc(COc2cccc3cccnc23)on1)N1CCCC[C@@H]1c1cccc(F)c1 12439265 ZXQIVTQJNVNUPX-JOCHJYFZSA-N 431.467 5.308 0 50 IKAA CC#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C 14984307 VKHAHZOOUSRJNA-MKFFEXNQSA-N 429.604 5.407 0 50 IKAA in-man O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1c1ccc(-c2ccccc2)cc1 18285287 SEXLYWQKHFRDOA-SALAOISXSA-N 427.503 5.750 0 50 IKAA CC[C@H](C)n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(OC(F)F)cc3)nc21 20604030 FEXQXCFYLBWCPE-VIFPVBQESA-N 445.413 5.712 0 50 IKAA CCc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc(C)cc2)cc1 248111442 SHHLEVRNEZZXGT-ZCYQVOJMSA-N 447.376 6.562 0 50 IKAA Cc1nn(-c2ccc(Cl)cc2)c(C)c1CN1CCN(c2cccc(Cl)c2Cl)CC1 1875357550 LJTOMEILFYOVNL-UHFFFAOYSA-N 449.813 5.772 0 50 IKAA Cc1ccc(S(=O)(=O)NC(C)(C)C)cc1NC(=O)c1csc(C2CCCCC2)c1 2325840963 ZVBXQODLKAHGIE-UHFFFAOYSA-N 434.627 5.433 0 50 IKAA CCCOC(=O)c1ccc(NC(=O)COc2ccc3ccccc3c2Br)cc1 2132250 DROLOBHUSXWNFG-UHFFFAOYSA-N 442.309 5.187 0 50 IKAA O=C(Cn1cnc2c(Cl)cc(Cl)cc2c1=O)Nc1ccc(Oc2ccccc2)cc1 2544940 WXKAMHCTKMWSCZ-UHFFFAOYSA-N 440.286 5.134 0 50 IKAA COc1ccc(-c2csc(NC(=O)[C@]3(C)CC3(Cl)Cl)c2C(=O)OC(C)C)cc1 2767799 VKRLJHBWOYYDCK-IBGZPJMESA-N 442.364 5.511 0 50 IKAA Cc1cccc(-c2cnc(C)nc2[C@@H]2CCCN(C(=O)/C=C/c3cc(F)cc(F)c3)C2)c1 11979293 SISDRTOQNVZLIV-MHNQQFQPSA-N 433.502 5.458 0 50 IKAA CC(C)c1cc(C(=O)N2CCC[C@@H](CCC(=O)Nc3ccc(C(F)(F)F)cc3)C2)on1 15075132 XCRGKAIUPIIPNX-HNNXBMFYSA-N 437.462 5.088 0 50 IKAA CCOC(=O)c1cc(C(=O)c2ccc3ccccc3c2)n2cnc(-c3ccc(C)cc3C)cc12 19924568 ZQOVQMOVNMMLBD-UHFFFAOYSA-N 448.522 6.179 0 50 IKAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](OC(C)=O)CC[C@@]4(C)C3=CC(=O)[C@@]12C 25553770 HAHDDRPLUQXNKO-LJNFUNDNSA-N 442.596 5.186 0 50 IKAA COc1ccc(Br)cc1S(=O)(=O)Oc1c(Cl)cc(Cl)cc1Cl 40566656 CORSCAJPNHYPIU-UHFFFAOYSA-N 446.533 5.186 0 50 IKAA in-vitro Brc1c2ccccc2c(-c2cc3ccccc3c3ccccc23)c2ccccc12 143527171 OBIXPXSRUDGFLE-UHFFFAOYSA-N 433.348 8.729 0 50 IKAA in-vitro CC(C)CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 257347595 MBZYKEVPFYHDOH-MIGGKOEASA-N 428.745 8.559 0 50 IKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=C[C@@H](O)[C@@H]3[C@H]4CC[C@@H]([C@@H](C)CCCC(C)C)[C@]4(C)CC[C@H]32)C1 257349740 QRSNTERZEKNKIZ-LQJRZUHVSA-N 444.700 6.930 0 50 IKAA Cc1ccc(NC(=O)NC[C@@H]2CCCN(C(=O)c3[nH]c4c(Cl)cccc4c3C)C2)cc1 1775986712 OUKKQRXCDSURLW-KRWDZBQOSA-N 438.959 5.112 0 50 IKAA O=C(NCC[C@H](O)c1ccc(Cl)c(Cl)c1)c1ccc(-n2cnc3ccccc32)cc1 2325770822 FXOMWFRRRFWWQF-QFIPXVFZSA-N 440.330 5.186 0 50 IKAA Cc1cccc([C@H](CC(=O)NCC2(c3ccccc3)CCOCC2)c2ccccc2)c1O 781882 BNXXPZAOQBFDQR-RUZDIDTESA-N 429.560 5.087 0 50 IKAA CCc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)n2Cc2ccccc2)cc1 925213 NZQDEHVVDAHUCW-UHFFFAOYSA-N 442.588 5.210 0 50 IKAA CCOc1ccc(C(=O)Nc2cc(-c3nn4c(CC)nnc4s3)ccc2C)cc1Cl 1067046 QECBORRGBBUQDV-UHFFFAOYSA-N 441.944 5.028 0 50 IKAA Cc1cccc(CSc2nnc(-c3ccncc3)n2-c2ccc(Br)cc2)c1 1130498 DQUZTKOAGBRTBM-UHFFFAOYSA-N 437.366 5.693 0 50 IKAA O=C(COc1cccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c1)c1ccc(F)cc1 1154262 GWLQOVDNMAVZIJ-UHFFFAOYSA-N 444.245 5.195 0 50 IKAA Cc1ccc(S(=O)(=O)Nc2cc(Br)c3oc4c(c3c2)C(=O)CCC4)c(C)c1 1210024 KSZGYGGMKADUAL-UHFFFAOYSA-N 448.338 5.132 0 50 IKAA Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCn1c(C)nc(=O)c(-c2ccccc2)c1C 1421879 FCQYTPZKBNCGTE-UHFFFAOYSA-N 441.453 5.458 0 50 IKAA Clc1ccc2nc(N3CCN(c4ccccc4Cl)CC3)nc(-c3ccccc3)c2c1 1738633 BKPZAAKXWRQBOQ-UHFFFAOYSA-N 435.358 5.930 0 50 IKAA C[C@@H]1CCc2c(sc3nc(SCc4ccc(F)cc4)n(-c4ccccc4)c(=O)c23)C1 2087788 YATZOJQNBRJGQW-OAHLLOKOSA-N 436.577 6.003 0 50 IKAA CCc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccccc4OC)c3)nc2c1 2982362 LENYNMLFTYCDMN-UHFFFAOYSA-N 445.544 5.501 0 50 IKAA CCC(CC)C(=O)N(Cc1cccc(OCCc2ccccc2F)c1)C[C@H]1CCCO1 12455407 HXAKOTGZBZPVDN-XMMPIXPASA-N 427.560 5.391 0 50 IKAA Cc1ccc([C@@H](C)NC(=O)c2cc(C)nc3onc(-c4ccc5c(c4)OCO5)c23)c(C)c1 13641576 FIGIVEWJFZCWBO-MRXNPFEDSA-N 429.476 5.035 0 50 IKAA COc1cc(-c2cccc(OC)c2OC)cc2c1OCCN(Cc1ccc(C)cc1C)C2 14991898 HWAORQLZUTWDFP-UHFFFAOYSA-N 433.548 5.391 0 50 IKAA CCc1c(C)sc(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)c1C(=O)Nc1ccc(Cl)cc1 19645429 TTYJOLLCHZKEAH-IRXDYDNUSA-N 446.956 5.130 0 50 IKAA CC(C)c1ccc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(C[C@@H]4CCCO4)c3n2)cc1 20603278 MROCQKONDUBELQ-HNNXBMFYSA-N 449.498 5.442 0 50 IKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@]3(C)/C=C(\C)O)cc1 102278081 YLSMCVTZUOBINC-HJBLQDPUSA-N 429.314 5.179 0 50 IKAA O=C(Nc1ccccc1N1CCC(O)CC1)c1csc(-c2cccc(C(F)(F)F)c2)n1 170613538 ZTFLEPGTSNEUKD-UHFFFAOYSA-N 447.482 5.042 0 50 IKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@](Cl)(N=O)CC[C@]4(C)[C@@H]3CC[C@]12C 254401066 YUFHRWHHAMPWQY-PMCREYAYSA-N 436.124 8.809 0 50 IKAA CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)Nc1ccccc1-c1nc(-c2ccccc2)no1 1775976366 QQYKTUYNRHKYOC-CRAIPNDOSA-N 428.319 5.933 0 50 IKAA CCCCc1cc(=O)oc2cc(C)c3c(c12)O[C@@H](c1cn(CC)c2ccccc12)CC3=O 2084329501 UZOFDZAYTSWGDX-JOCHJYFZSA-N 429.516 6.125 0 50 IKAA COC(=O)c1c(NC(=O)c2sc3cccc(Cl)c3c2Cl)sc2c1CCC2 648876 SUZLHPCNUCMLTR-UHFFFAOYSA-N 426.346 5.797 0 50 IKAA Cc1cccc([C@@H](CC(=O)NCC2(c3ccccc3)CCOCC2)c2ccccc2)c1O 781881 BNXXPZAOQBFDQR-VWLOTQADSA-N 429.560 5.087 0 50 IKAA CC(C)c1ccccc1Oc1coc2cc(OCC(=O)OCc3ccccc3)ccc2c1=O 954164 NZPCVGDOZWCRJI-UHFFFAOYSA-N 444.483 5.831 0 50 IKAA Cc1ccc(-n2c(SC[C@@H]3CCCCO3)nc3sc4c(c3c2=O)CCCC4)cc1 2395056 FCPMTWDBBZKLAU-KRWDZBQOSA-N 426.607 5.296 0 50 IKAA COc1ccc([C@@H](CC(=O)c2ccc(Cl)cc2)Nc2ccc(Br)cc2)cc1 2873390 RMVXVKMIFYWALM-OAQYLSRUSA-N 444.756 6.537 0 50 IKAA CN1C(c2ccccc2)=C2C(=C(c3ccccc3)S[C@H]2c2ccccc2)[C@@H]1c1ccccc1 3107093 AGWKWLAMWBICBO-IZEXYCQBSA-N 443.615 7.984 0 50 IKAA COc1ccc2c(c1)c(/C=C/c1nc3ccccc3c(=O)n1-c1cccc(C)c1)c(C)n2C 8440330 MPMQHNNPRFRXFT-FYWRMAATSA-N 435.527 5.673 0 50 IKAA C[C@H](NCc1c(C(=O)N2CCCCCCC2)nc2ccc(Cl)cn12)c1ccc(F)cc1 11664863 MDJHANWEZJYRDN-KRWDZBQOSA-N 442.966 5.384 0 50 IKAA CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(Cc2cccc(C(C)=O)c2)CC1 14948608 ZDSQHBUITIQGRJ-UHFFFAOYSA-N 447.497 5.296 0 50 IKAA Cc1ccccc1C[C@H](C1CCN(C(=O)/C=C/c2ccccc2)CC1)N(C)C(=O)C1CCC1 14985895 MSWCJFKVFKAHIY-QLWPUQSHSA-N 444.619 5.117 0 50 IKAA CC(=O)Oc1ccc2c(=O)c(Oc3ccc(Cl)cc3Cl)c(C(F)(F)F)oc2c1 19878636 CBQXGTGSHRFQGN-UHFFFAOYSA-N 433.165 5.836 0 50 IKAA Fc1ccc2nc(CN(Cc3cccnc3)CC3CCN(C4CCCC4)CC3)ccc2c1 67674693 UIBKUHKDEXWYSQ-UHFFFAOYSA-N 432.587 5.426 0 50 IKAA O=C1[C@H]2CCC[C@H]1[C@@H](c1ccc(Br)cc1)N[C@@H]2c1ccc(Br)cc1 169589416 QVDGXRZENJEJRK-INDMIFKZSA-N 449.186 5.583 0 50 IKAA C[C@H]1C[C@H](C)N(C(=O)c2cc3nc4c(c(C(F)(F)F)n3n2)CCc2ccccc2-4)[C@H](C)C1 243919624 BPVZMEUAWQSYSP-QKDCVEJESA-N 442.485 5.163 0 50 IKAA Cc1cc(N2CCN(Cc3nc(-c4ccccc4C)no3)CC2)c2ccc(C)c(Cl)c2n1 1875357643 PAQRMISGFYDTER-UHFFFAOYSA-N 447.970 5.186 0 50 IKAA CCOc1ccc(NC(=O)/C=C/c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)cc1 942466 LSNOGBJIRIHKAE-VIZOYTHASA-N 437.923 5.978 0 50 IKAA COc1ccc(-n2c(SCc3c(Cl)cccc3Cl)nnc2-c2ccco2)cc1 1058008 GFTZAACOYLGYHQ-UHFFFAOYSA-N 432.332 6.135 0 50 IKAA Cc1ccc(-c2csc3ncnc(SCC(=O)Nc4ccc5c(c4)OCO5)c23)cc1 1058092 VDESRSHSMOAJDH-UHFFFAOYSA-N 435.530 5.126 0 50 IKAA O=C(CSc1nc(-c2ccc(Cl)cc2Cl)n[nH]1)Nc1cccc(C(F)(F)F)c1 1068816 OPKZYVWOMGKEFW-UHFFFAOYSA-N 447.269 5.528 0 50 IKAA CSc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nc4ccccc4n32)cc1 1080762 RMNYILGLPJMBOM-QHCPKHFHSA-N 426.545 5.686 0 50 IKAA CCCc1sc(NC(=O)c2cc(OC)c(OC)c(OC)c2)nc1-c1ccc(C)cc1 1186224 SIBLMZNBSYNHAB-UHFFFAOYSA-N 426.538 5.349 0 50 IKAA CCCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)c1cccnc1Cl 2101919 IZUDBHBIQBSTJI-UHFFFAOYSA-N 430.913 5.291 0 50 IKAA O=C(CSc1ccccc1)Nc1ccc(Cl)cc1NC(=O)CSc1ccccc1 2879176 ZXUCHGMSZGFKQU-UHFFFAOYSA-N 442.993 5.802 0 50 IKAA Cc1nc([C@@H](C)N(C)Cc2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCO3)c(C)s1 12714584 LOXNPDQAPUGWRC-MRXNPFEDSA-N 446.576 5.534 0 50 IKAA O=C(COc1ccc(C2CCCCC2)cc1)Nc1ccc2oc(-c3ccncc3)nc2c1 13946115 MEJNFZIISNPIEP-UHFFFAOYSA-N 427.504 5.955 0 50 IKAA CCOC(=O)c1sc(NC(=O)C23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)c(C(=O)OCC)c1C 13959779 HHCBCWOLTOIXIS-DENWDJDJSA-N 447.597 5.345 0 50 IKAA CCOC(=O)c1c(NC(=O)Cc2cccs2)sc(C(=O)Nc2cccc(C)c2)c1C 16447628 CGNXDJMFYXWFJK-UHFFFAOYSA-N 442.562 5.037 0 50 IKAA CCOc1cc(Cl)c(S(=O)(=O)NCCc2c(C)[nH]c3c(C)cccc23)cc1Cl 16448050 LNJBIZKCAUNIHB-UHFFFAOYSA-N 441.380 5.011 0 50 IKAA O=C(Nc1ccc(Cl)cc1C(F)(F)F)c1cc2c(s1)CCCCCCCCCC2 19639565 PKJHWKHLMYIZHN-UHFFFAOYSA-N 443.962 7.892 0 50 IKAA CC(=O)c1cc(C(=O)c2ccc(-c3ccccc3)cc2)n2ccc(Cc3ccccc3)cc12 19879437 GABOCHAMUYZIMS-UHFFFAOYSA-N 429.519 6.631 0 50 IKAA COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)N(Cc1c(F)cccc1F)CC2 22023202 VFRZJUOWYJECOK-DEOSSOPVSA-N 429.894 5.783 0 50 IKAA CC(C)(C)c1ccc(Oc2ccc(NC(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C(=O)O)cc2)cc1 239439262 ZRHFBCGGZHHNBG-FSDTYVLISA-N 431.532 5.484 0 50 IKAA CCCCOc1ccc(C(=O)N2CCC[C@@H]2c2nc(-c3ccccc3Cl)no2)cc1 263617380 NLPHZILPMDWFRZ-HXUWFJFHSA-N 425.916 5.546 0 50 IKAA FC(F)(F)c1nc(N2CC[C@@H]3CN(Cc4ccc(Cl)s4)C[C@H]32)c2ccccc2n1 1775988493 JSYGDWCVXAYZSJ-MLGOLLRUSA-N 438.906 5.074 0 50 IKAA CCOC(=O)c1cc(C(=O)c2ccc(OC)cc2)n2cnc(-c3cccc(Cl)c3)cc12 633075 DROQXCHADCMQOI-UHFFFAOYSA-N 434.879 5.071 0 50 IKAA Cc1cc(C)n(Cc2ccc(NC(=O)c3cccc(COc4ccc(Cl)cc4)c3)cc2)n1 651256 ZDBNATSJGZXJPY-UHFFFAOYSA-N 445.950 6.033 0 50 IKAA CCc1cccc(C)c1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)cc1 731749 YKGVKHPARFFYRA-UHFFFAOYSA-N 443.572 5.296 0 50 IKAA Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3cccc4ccccc34)cc2)CC1 738585 OICLLQXFEJIPSV-UHFFFAOYSA-N 449.554 5.363 0 50 IKAA Cc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4cccc5ccccc45)cc3n2)cc1 1175194 UJAGUHJBXYREDW-UHFFFAOYSA-N 437.528 5.009 0 50 IKAA CCc1ccc(NC(=O)c2sc3nc(C)cc(C)c3c2NC(=O)c2ccccc2)cc1 8591100 PWSSRJMHVVGOKW-UHFFFAOYSA-N 429.545 5.980 0 50 IKAA Cc1cc(C)n(-c2nc3cc(Cl)c(Cl)cc3nc2Nc2ccc(N(C)C)cc2)n1 12446055 JZXWNMKMCNQPLA-UHFFFAOYSA-N 427.339 5.549 0 50 IKAA C[C@H](NC(=O)c1cc(-c2cccs2)nc2onc(-c3ccccc3)c12)c1ccncc1 13641319 WAYUHXJFBNBGAS-HNNXBMFYSA-N 426.501 5.504 0 50 IKAA COc1cc2nc(-c3ccccc3)c(CNC[C@H](C)c3ccccc3)cc2c(OC)c1OC 15072560 ZDAQZOBKWXGGIR-IBGZPJMESA-N 442.559 5.821 0 50 IKAA O=C(c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12)N1CCC[C@H]1c1ccco1 15671024 VBHGVZPZVURZPH-AWEZNQCLSA-N 432.427 5.047 0 50 IKAA CC(C)(C)c1cc([C@@H](c2cccc3ccccc23)N2CCOCC2)cc(C(C)(C)C)c1O 19773223 UHDCPMAUPDJITQ-SANMLTNESA-N 431.620 6.562 0 50 IKAA Clc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccccc4Cl)=NN32)c(Cl)c1 25583676 HRVYJLLIFZNVGP-RBBKRZOGSA-N 429.734 6.889 0 50 IKAA O=C(CCc1nnc(CCc2c[nH]c3ccccc23)o1)N[C@H]1CCCC[C@@H]1c1ccccc1 210417916 XXNWHYRBCQBGOU-QPPBQGQZSA-N 442.563 5.111 0 50 IKAA Clc1ccc(C2=NN3[C@H](C4CCCCC4)Oc4ccc(Br)cc4[C@H]3C2)cc1 253493370 TUUJJXLBOOVUJA-IRLDBZIGSA-N 445.788 6.552 0 50 IKAA CC1=CCC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(CO)CC[C@@]2(C)[C@@H]3CC[C@H](C(C)C)[C@@]3(C)CC[C@]12C 255197662 BBMOJJIXVZRNCE-PVJFAIIUSA-N 426.729 8.026 0 50 IKAA biogenic CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@]3(C)[C@H](O)C[C@]21C 257348934 KBGIMRBNWHIPFZ-GXJNBXDYSA-N 428.701 6.772 0 50 IKAA C[C@@H](c1c(F)cccc1F)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 309858053 GFGJSFASOCBFTB-PSLXWICFSA-N 437.442 5.060 0 50 IKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CCC(C)C)[C@@H](c3cnn(C(C)C)c3)C2=C1O 888089432 CDTKEUISRSVHCT-HSZRJFAPSA-N 445.567 5.315 0 50 IKAA C[C@H](c1ccc(F)c(F)c1)N(C)C(=O)N[C@H]1CCC[C@@H]1c1ccccc1C(F)(F)F 1875306153 VPKHOIAVFUZMSI-AUJRIZCKSA-N 426.429 6.022 0 50 IKAA O=S(=O)(Nc1cccc2ccccc12)c1cc(Cl)c(Cl)cc1Br 1875322776 HQWDHXBORQYNBC-UHFFFAOYSA-N 431.138 5.710 0 50 IKAA COc1ccccc1[C@H](N[C@@H]1CCCN(c2ccc(C)cc2)C1=O)c1cccc(Cl)c1 2325873536 KSLYRYJCEMPSQC-ILBGXUMGSA-N 434.967 5.532 0 50 IKAA Nc1c(C(=O)Nc2ccc(F)cc2F)sc2nc3c(c(C(F)(F)F)c12)CCCCC3 664014 UOCZDHVXTAUXTI-UHFFFAOYSA-N 441.425 5.697 0 50 IKAA O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc2ccccc2c1)c1ccccc1 754365 SKLSHCWBXLGPEZ-UHFFFAOYSA-N 426.501 5.327 0 50 IKAA CC(=O)c1cccc(NC(=O)c2cc3nc(-c4ccc(F)cc4)cc(C(F)(F)F)n3n2)c1 844975 AFHCALYSCUAGMM-UHFFFAOYSA-N 442.372 5.009 0 50 IKAA Cc1cc(OCC(=O)Nc2cccc(-c3nnc(-c4ccccc4)o3)c2)cc(C)c1Cl 1123967 NJMBSTUNUCQCLK-UHFFFAOYSA-N 433.895 5.691 0 50 IKAA CCOc1cc([C@@H]2CC(=O)Nc3c2ccc2ccccc32)cc(Br)c1OCC 1152202 BKOXOWZFDHMYJZ-SFHVURJKSA-N 440.337 5.874 0 50 IKAA Cc1ccc2oc(-c3cc(NC(=O)c4ccc(-c5ccc(Cl)cc5)o4)ccc3O)nc2c1 1208435 DWPMHLWSAJWJKA-UHFFFAOYSA-N 444.874 6.675 0 50 IKAA CCCc1cc(C(=O)Nc2sc([C@@H](C)c3ccccc3)cc2C(=O)OCC)cs1 2111423 XOTFCLPAMQARKZ-HNNXBMFYSA-N 427.591 6.343 0 50 IKAA Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4cccc(Cl)c4C)c3n2)cc1 2770163 JVZJPZGEFIRDNG-UHFFFAOYSA-N 426.854 5.856 0 50 IKAA O=C(CCCCC(=O)Nc1ccccc1C(F)(F)F)Nc1ccccc1C(F)(F)F 2819119 BYWAJINVEQSLCF-UHFFFAOYSA-N 432.364 5.862 0 50 IKAA CSc1cccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)c1 2881353 UQWONMOKIGZOIZ-UHFFFAOYSA-N 440.590 5.387 0 50 IKAA Cc1cccc(OCC(=O)N2CCC(N(CCc3ccccc3)Cc3ccccc3)CC2)c1 9933421 LHKQJQZZXYTVEZ-UHFFFAOYSA-N 442.603 5.110 0 50 IKAA Cn1cc(CN2CCC([C@H](O)c3ccccn3)CC2)c(-c2ccc(C3CCCCC3)cc2)n1 12319954 XARPBTFBQZWOLH-NDEPHWFRSA-N 444.623 5.475 0 50 IKAA CC[C@@H](Nc1ncnc2sc(C(=O)NCc3cccc(C)n3)c(C)c12)c1cccs1 14968327 YPDRZLASRASTFK-MRXNPFEDSA-N 437.594 5.258 0 50 IKAA CCc1nc(C)c(C(=O)N2CCC[C@H](C(=O)Nc3cccc(-c4cccc(C)c4)c3)C2)o1 15074945 YLNTWJCSICLESN-NRFANRHFSA-N 431.536 5.012 0 50 IKAA Cc1cc(=O)oc2cc(O[C@H](C)C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc12 16393945 XGVTXHOPENQYJE-LLVKDONJSA-N 425.790 5.180 0 50 IKAA Fc1cccc(F)c1-c1cn[nH]c1[C@H]1CCCN(Cc2cc3c(cc2Cl)OCO3)C1 20210174 GRZJBKIQVYSHKH-ZDUSSCGKSA-N 431.870 5.117 0 50 IKAA COc1ccc([C@H]2CCCN2C(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)cc1 21791216 HXYVQPRFAKGLJC-OAQYLSRUSA-N 448.473 5.320 0 50 IKAA CCOc1cc2ccccc2cc1C(O)(c1ccccc1)c1cc2ccccc2cc1OCC 25694585 KCJQNFXJLYSQAD-UHFFFAOYSA-N 448.562 7.075 0 50 IKAA C[C@]1(O)c2ccccc2[C@]2(O)[C@@H]1[C@H](c1ccccc1)[C@H](c1ccccc1)[C@]2(O)c1ccccc1 35073626 FDVCVRVOUODMNO-HLCMLFPZSA-N 448.562 5.181 0 50 IKAA CCn1c2ccc(C)cc2c2cc(-c3nc4c(C)c(C(=O)O)ccc4n3CCOC)ccc21 145937503 FHXIZAPGGULPIK-UHFFFAOYSA-N 441.531 5.793 0 50 IKAA CC(C)=C1[C@H]2CC[C@H]1[C@@H](C(=O)O)[C@H]2C(=O)Nc1nc(-c2ccc(C(C)(C)C)cc2)cs1 229850910 NGZQPIDJKGPPTM-SGLNWRHMSA-N 438.593 5.739 0 50 IKAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C=C[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C 257347942 ZUXCJTMUJNGXDG-LVVBWOELSA-N 430.629 5.942 0 50 IKAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C 257348354 DVIUCIPCTDVQAP-HDADNIHYSA-N 432.645 6.166 0 50 IKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@@H]4CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@]4(C)CC[C@H]32)C1 257355827 CVXQLNHSKSSFSQ-WWYJLPRGSA-N 444.744 8.285 0 50 IKAA CCCCOc1ccc(C(=O)NC[C@@H](c2ccccc2Cl)c2c[nH]c3ccccc23)cc1 1857799052 LTUBSELRILWAPA-QHCPKHFHSA-N 446.978 6.562 0 50 IKAA COc1ccc(NC(=O)[C@]2(C)Cc3cc(Cl)ccc3C(=O)O2)cc1Cc1ccccc1 1875343566 NJLMIAADFTUHJJ-VWLOTQADSA-N 435.907 5.050 0 50 IKAA O=C(Nc1ccc(Cl)c(NC(=O)c2ccc(Cl)cc2Cl)c1)c1cccs1 852701 JSFWGTJJQGDXJB-UHFFFAOYSA-N 425.724 6.213 0 50 IKAA Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl 1115996 RCADTNISIHPHPZ-ZDUSSCGKSA-N 442.302 5.911 0 50 IKAA O=C(Nc1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1)c1ccc2c(c1)OCCO2 1206628 YONNDZUDWCHNCA-UHFFFAOYSA-N 441.270 5.825 0 50 IKAA COc1cc2c3c(c1)-c1c(sn(-c4cccc(C)c4C)c1=S)C(C)(C)N3C(=O)C2=O 2420256 JIIICFSXTMHRFB-UHFFFAOYSA-N 436.558 5.339 0 50 IKAA Cc1cccc(-c2cc(C(=O)Nc3ccc(C)cc3Br)c3ccccc3n2)c1 2736485 GRGVWADNHUHNSK-UHFFFAOYSA-N 431.333 6.533 0 50 IKAA CCc1cccc(C)c1NC(=O)COc1ccccc1C(=O)Nc1cccc(Cl)c1C 2838783 IHPOMHHVFOWASG-UHFFFAOYSA-N 436.939 5.789 0 50 IKAA CCc1ccc(-c2nn(CC(=O)NC3CCCCC3)c3c2cnc2ccc(OC)cc23)cc1 8605939 MSDCCXVIKFIKBG-UHFFFAOYSA-N 442.563 5.271 0 50 IKAA c1ccc(Cn2cc(CN3CCN(c4ccccn4)CC3)c(-c3cc4ccccc4o3)n2)cc1 12056402 NKUIXROMKLLRFA-UHFFFAOYSA-N 449.558 5.062 0 50 IKAA COc1ccc(CCNC(=O)CC23C[C@@H]4C[C@H](C2)CC(c2ccccc2)(C4)C3)cc1OC 12719668 GVDXVCXUDCIHJF-LDCALFFHSA-N 433.592 5.291 0 50 IKAA Cc1cc(-c2ccc(Cl)cc2)nc(SCC(=O)Nc2ccccc2C(F)(F)F)n1 14152812 JBHPRFPRTCJWSA-UHFFFAOYSA-N 437.874 5.855 0 50 IKAA COC(=O)c1cc(-c2ccccc2)sc1NC(=S)NCCc1cccc(Cl)c1 17097310 ONJOGPFIMZIMKZ-UHFFFAOYSA-N 430.982 5.384 0 50 IKAA COc1ccc(Cl)cc1NC(=O)CC[C@H]1CCCN(c2ccc(C(F)(F)F)cn2)C1 20599549 IZAIEQFTJLPDQY-CQSZACIVSA-N 441.881 5.398 0 50 IKAA Cc1oc(-c2ccc(F)cc2F)nc1CN1CCN(c2cccc(C(F)(F)F)c2)CC1 55119037 RBVYXFNAXQALFV-UHFFFAOYSA-N 437.412 5.269 0 50 IKAA CSc1nc(C2CC2)cc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)c1C#N 136171796 PDILHDFUXXHTAG-UHFFFAOYSA-N 425.517 5.348 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC=C3[C@H]2CC[C@@]2(C)[C@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@@H]32)C1 257357637 PDHBBLKLYCTOIR-RBAAKYKSSA-N 442.728 8.206 0 50 IKAA Cc1cc(C)c(-c2nn(-c3ccccc3)cc2CNS(=O)(=O)c2ccccc2F)c(C)c1 1857799707 VDJHOFMZPGIOKJ-UHFFFAOYSA-N 449.551 5.082 0 50 IKAA O=C1C[C@@H](N[C@@H](c2ccccc2F)C2CCCC2)CN1c1ccc(Oc2ccccc2)cc1 2325829335 GZEJXLMIJGCLNA-LYZGTLIUSA-N 444.550 6.244 0 50 IKAA CCOC(=O)c1c(NC(=O)c2c(Cl)ccc(Cl)c2OC)sc2c1CCCC2 633156 AACCRUMQWCOMDZ-UHFFFAOYSA-N 428.337 5.371 0 50 IKAA COc1cc(OC)c(NC(=O)Oc2c(C)cc(Cl)cc2Br)cc1Cl 640885 OCPONMMXPOSLMI-UHFFFAOYSA-N 435.101 5.692 0 50 IKAA O=C(Oc1ccc2c(=O)c(-c3ccccc3Cl)c(C(F)(F)F)oc2c1)c1ccco1 706941 CNVUPTMAMYTSKJ-UHFFFAOYSA-N 434.753 5.944 0 50 IKAA C[C@H]1C[C@@H](N(C(=O)c2ccco2)c2ccccc2)c2ccccc2N1C(=O)c1ccco1 844600 MYKQEFFQJACTID-PGRDOPGGSA-N 426.472 5.700 0 50 IKAA Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)c1ccc(-c2ccc(Cl)cc2)o1 1167595 DOAWBKRKVNCBJX-UHFFFAOYSA-N 429.863 6.364 0 50 IKAA Cc1cc(C)c2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(F)cc4)c3)nc2c1 1413907 FTIIJOGSKDZHNH-UHFFFAOYSA-N 433.508 5.686 0 50 IKAA CCC(CC)C(=O)Oc1ccc2c(=O)c(-c3ccccc3OC)c(C(F)(F)F)oc2c1 1807489 HLEQBCMKDOWTQT-UHFFFAOYSA-N 434.410 5.829 0 50 IKAA O=C(Oc1cccc(OC(=O)c2ccccc2)c1OC(=O)c1ccccc1)c1ccccc1 1858129 UVQTYWZUAWYSET-UHFFFAOYSA-N 438.435 5.344 0 50 IKAA biogenic Cc1ccc(CSc2nnc3c(n2)O[C@@H](c2sccc2C)Nc2ccccc2-3)cc1 2977154 HCPYQQGHNLYQPK-QFIPXVFZSA-N 432.574 6.012 0 50 IKAA COc1cc2c(cc1NC(=O)c1ccccc1SCc1ccccc1)oc1ccccc12 3460825 IBMMJIOAWRMHLZ-UHFFFAOYSA-N 439.536 7.139 0 50 IKAA CCc1ccc(-c2cn3c(n2)sc2cc(C(=O)NCCCc4ccccc4)ccc23)cc1 8588721 IPPYKCKYSGEAHP-UHFFFAOYSA-N 439.584 6.141 0 50 IKAA Clc1ccc([C@@H]2Nc3ccccc3C(c3ccccc3)(c3ccccc3)O2)c(Cl)c1 8809642 BMBXGDGGCZYGDY-RUZDIDTESA-N 432.350 7.426 0 50 IKAA CN(C(=O)c1cccs1)[C@H](Cc1ccccc1)C1CCN(C2Cc3ccccc3C2)CC1 12149772 GHEHYKYZOOJUDM-AREMUKBSSA-N 444.644 5.311 0 50 IKAA CC(C)(C)c1ccc(C(=O)N2CCC(n3nccc3NC(=O)c3cccc(F)c3)CC2)cc1 12373607 HJIACRFVJIOLDV-UHFFFAOYSA-N 448.542 5.049 0 50 IKAA O=C(c1cccc(Cl)c1)N(CC1CCN(Cc2ccccc2F)CC1)C[C@@H]1CCCO1 12575147 WRKOGSIYGHISHW-QHCPKHFHSA-N 444.978 5.013 0 50 IKAA COc1ccccc1[C@H](C)N(C)C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1 12712897 FSMXSMJCNWKQNU-AWEZNQCLSA-N 434.414 5.114 0 50 IKAA O=C(N[C@@H](Cc1ccccc1)c1nc2ccccc2n1Cc1ccccc1)c1ccccc1 13205057 IGHAHPMQTBMWRH-SANMLTNESA-N 431.539 5.798 0 50 IKAA C[C@@H]([C@H](C)N(Cc1ccccc1)Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1 22937606 GQEVHUCAZXURPH-NSOVKSMOSA-N 448.654 7.168 0 50 IKAA C=CC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 52509434 MVZGYPSXNDCANY-UHFFFAOYSA-N 448.885 5.869 0 50 IKAA in-vitro COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccccc2F)cc1OC 245246049 GPWQYIAEUMUSGJ-RDPSFJRHSA-N 438.886 5.739 0 50 IKAA CC(C)[C@H]1C[C@@H](O)[C@H]2[C@]3(C)CC[C@H]4C(=CC[C@H]5C(C)(C)CCC[C@@]54C)[C@@]3(C)CC[C@]12C 255214329 GYMHSRLMVGFHQS-NCRORLQZSA-N 426.729 8.025 0 50 IKAA biogenic O=C1NCCc2c(NC(=O)c3cc(-c4ccccc4Cl)nc4ccccc34)cccc21 1875336237 AGWOZGUBVYOPBR-UHFFFAOYSA-N 427.891 5.093 0 50 IKAA CC[C@@H](CC(C)C)C(=O)N[C@H]1CCCCC12CCN(c1cc3c(cn1)C(=O)CCC3)CC2 1875337861 HNLYJWNZBXJLGH-RDPSFJRHSA-N 439.644 5.318 0 50 IKAA O=C(NC[C@H](C(=O)O)c1ccc(F)cc1)c1ccccc1Oc1ccc(Cl)cc1Cl 2325869630 WNWMGOFREARWRG-KRWDZBQOSA-N 448.277 5.523 0 50 IKAA O=C(COc1ccc(Cl)cc1)Nc1ccccc1NC(=O)COc1ccc(Cl)cc1 701852 CRDRAHWTQVPGAB-UHFFFAOYSA-N 445.302 5.028 0 50 IKAA COc1ccc(NC(=O)c2ccc(OCC(=O)Nc3cccc(C)c3C)cc2)cc1Cl 954902 JRRHXJSSFMKKTI-UHFFFAOYSA-N 438.911 5.235 0 50 IKAA CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)[C@H](C)Oc1ccccc1OC 1151855 XDGNKTVCVVNEAO-INIZCTEOSA-N 439.533 5.315 0 50 IKAA CC[C@@H](C)Oc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)cc1 1167954 ATEJGGNNIRTXLI-VYVDHXHBSA-N 438.549 5.156 0 50 IKAA Cc1cc(-c2nc3cc(NC(=O)COc4ccccc4)ccc3o2)ccc1Br 1172174 PLJWNQOTLWIKID-UHFFFAOYSA-N 437.293 5.583 0 50 IKAA Cc1ccc(-n2c(SCC(=O)N3[C@H](C)CCC[C@H]3C)nnc2-c2ccccc2)cc1C 2837878 UJJYUKFAZIXGNT-WOJBJXKFSA-N 434.609 5.433 0 50 IKAA O=C(CSc1nnc(-c2cccc(Br)c2)o1)c1ccc2ccccc2c1 2856122 FPPYKHLLDBCPMW-UHFFFAOYSA-N 425.307 5.627 0 50 IKAA CCOC(=O)c1c(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)sc(C)c1-c1cc(C)ccc1C 3864240 ANEYESKHPUSPOS-SJORKVTESA-N 441.549 5.123 0 50 IKAA CCOc1ccccc1CN1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1 12197763 HZSHYGKIHGJILE-UHFFFAOYSA-N 446.595 5.080 0 50 IKAA O=C(CC[C@@H]1CCCN(Cc2c[nH]nc2-c2ccccc2)C1)NCc1ccccc1Cl 12305938 MYEWOESSJMOTGC-IBGZPJMESA-N 436.987 5.039 0 50 IKAA Cc1ccc([C@@H](C)CCN2CCC3(CC2)C[C@H]3C(=O)NCc2ccccc2C(F)(F)F)o1 14983744 GXHOLLXHYSXJAY-UWJYYQICSA-N 448.529 5.519 0 50 IKAA COc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)c2ccco2)[C@@H]3c2ccc(OC)cc2)cc1 15659066 ZBDBJIKHVGTXCW-YZRDYZAQSA-N 442.515 5.734 0 50 IKAA CCOC(=O)c1c(NC(=O)C2CCCCC2)sc(C(=O)Nc2cccc(OC)c2)c1C 16426479 GINKFCYFOKUMAN-UHFFFAOYSA-N 444.553 5.013 0 50 IKAA O=c1[nH]c(CN2CCCC3(CCCCC3)C2)nc2c1C1(CCCCC1)Cc1ccccc1-2 18284863 KTKCDBRTSAHEMW-UHFFFAOYSA-N 431.624 5.741 0 50 IKAA biogenic Cc1c(Cl)ccc2c(C(=O)N3CCN(c4ccccc4)CC3)cc(-c3cccnc3)nc12 19637498 PBWVSYXYBCMIFO-UHFFFAOYSA-N 442.950 5.221 0 50 IKAA COc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(C)cc3)nc21 20603828 NOQMGFOJOSUPJP-UHFFFAOYSA-N 443.450 5.446 0 50 IKAA Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(Cl)c(NC(=O)c3ccco3)c2)c1 22135491 INQWSLLVMVLBKX-UHFFFAOYSA-N 426.900 5.635 0 50 IKAA Clc1ccc(C2=NN3[C@H](c4ccc(Cl)c(Cl)c4)Oc4ccccc4[C@H]3C2)cc1 36372909 NHYYOSCGYDQLFO-IRLDBZIGSA-N 429.734 6.889 0 50 IKAA CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@]3(C)CC[C@@H](O)C[C@@H]3C[C@@H](O)[C@]21O 257348377 FAPHQSDVQKULBQ-CLMLBKLXSA-N 434.705 5.800 0 50 IKAA CCCOc1ccc(C(=O)NC[C@H](c2ccccc2Cl)c2c[nH]c3ccccc23)cc1 1857798932 GSWQORUDNICVLC-JOCHJYFZSA-N 432.951 6.172 0 50 IKAA Cc1cc(C(C)C)nc(N2CCC[C@H]3[C@H]2C(C)(C)[C@@H]3NC(=O)C2CCC(C3CC3)CC2)n1 1875338491 ZIDPVCQGLQERLK-GPALCBMESA-N 438.660 5.234 0 50 IKAA CC(C)(C)OC(=O)[C@@H](CC1CCCCC1)NC(=O)c1ccc(CN2CCCCC2)s1 2325853504 RLVREFRJWKZIJG-HXUWFJFHSA-N 434.646 5.145 0 50 IKAA CCOC(=O)c1c(NC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)sc(C)c1C 649702 KHZIZHYCVJEZPT-UHFFFAOYSA-N 439.562 5.503 0 50 IKAA Clc1ccccc1CSc1nnc2c(n1)O[C@H](c1ccccn1)Nc1ccccc1-2 713132 UVWINARYGHSNOO-HXUWFJFHSA-N 433.924 5.382 0 50 IKAA CCOc1cc(C(=O)Nc2cccc(C(F)(F)F)c2)cc(Br)c1OCC 1071763 FHOJMDVHVQWCCT-UHFFFAOYSA-N 432.236 5.518 0 50 IKAA Cc1ccc(SCC(=O)Nc2ccc(I)cc2C(C)C)cc1 1148741 OMYSVYOTWJSNSK-UHFFFAOYSA-N 425.335 5.454 0 50 IKAA COc1ccc(NC(=O)c2c(NC(=O)c3ccccc3F)sc3c2CC[C@H](C)C3)cc1 1212185 HBNFPSYOMQNHIA-AWEZNQCLSA-N 438.524 5.525 0 50 IKAA Cc1cc(C)c(NC(=O)[C@@H](C)Sc2nnc(-c3ccc(C(C)(C)C)cc3)n2C)c(C)c1 2335145 ZRFSDQJXJMFENV-GOSISDBHSA-N 436.625 5.824 0 50 IKAA C[C@@H]1CCc2c(sc(NC(=O)c3sc4cc(Cl)ccc4c3Cl)c2C(N)=O)C1 2417942 AANPPXDPRQYTSF-MRVPVSSYSA-N 439.389 5.746 0 50 IKAA Cc1ccc(-n2c(-c3ccccc3)cn3c(-c4ccccc4)c(-c4ccccc4)nc23)cc1 9428706 JUGJIPFIPSONCK-UHFFFAOYSA-N 425.535 7.434 0 50 IKAA CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1-c1cccc(Cl)c1 9822793 UUXUUIKFXCMCFE-UHFFFAOYSA-N 441.771 5.656 0 50 IKAA Cc1cc(OCC(=O)Nc2ccc(-c3cc4ccccc4oc3=O)c(C)c2)ccc1Cl 10128871 YEPHDQPVULRLFT-UHFFFAOYSA-N 433.891 5.748 0 50 IKAA biogenic,in-vitro O=C(c1cc(F)c(F)cc1F)N(Cc1cccnc1)C[C@@H]1CCCN(C2CCCCC2)C1 11937469 QYIKUIZKYFJZBR-LJQANCHMSA-N 445.529 5.186 0 50 IKAA Cc1ccccc1CCN1CCC(CN(C(=O)CCc2ccncc2)C2CCCC2)CC1 11937603 KRXIMAUZCXJJEL-UHFFFAOYSA-N 433.640 5.049 0 50 IKAA CN(C[C@H]1CCCN(CCc2cccc(C(F)(F)F)c2)C1)C(=O)c1ccc(Cl)s1 12028354 SSHONEHXWFQWBC-MRXNPFEDSA-N 444.950 5.447 0 50 IKAA Cc1ccc(-n2cc(CN3CCC(CO)(Cc4cccc(C(F)(F)F)c4)CC3)cn2)cc1 12437445 COAAYBIQAIPPNU-UHFFFAOYSA-N 443.513 5.017 0 50 IKAA CSc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)CCCc2cccs2)cc1 12701209 SYGCDPOPYMMADT-AREMUKBSSA-N 446.641 6.448 0 50 IKAA COC(=O)c1sc2nc(CN3CCCC[C@@H]3C)ccc2c1NC(=O)c1ccc(C)s1 14976729 KLWSFUDLXIINFI-ZDUSSCGKSA-N 443.594 5.080 0 50 IKAA Cc1ccc(N[C@H](NC(=O)c2ccccc2Br)C(Cl)(Cl)Cl)cc1 15777010 CWOMNIGXBBBJTN-OAHLLOKOSA-N 436.564 5.296 0 50 IKAA Cc1cc(Cl)ccc1NC(=O)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 16282627 SNMIFANRKLUTRI-UHFFFAOYSA-N 432.995 6.355 0 50 IKAA COc1ccc(C(=O)[C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(F)cc4)=NN23)cc1 19878857 PMKFDJRFFOJJQT-URXFXBBRSA-N 436.870 5.240 0 50 IKAA O=C(CCc1ccco1)N1CCC(c2nc(-c3cccnc3)ncc2-c2ccccc2)CC1 20599009 MJNQZEHCLUYROQ-UHFFFAOYSA-N 438.531 5.137 0 50 IKAA O=C(OC(c1ccccc1)c1ccccc1)c1cccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c1 100987853 NEMLZQOZDWOTLD-DNQXCXABSA-N 437.495 5.089 0 50 IKAA C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CN1CCc2sccc2[C@H]1c1ccccc1 241231042 KRMHTMWWLANUCO-BXKMTCNYSA-N 447.629 5.525 0 50 IKAA CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H]([C@H](C)CCCC(C)C)CC[C@@H]4[C@H]3CC[C@@]2(O)C1 254852403 XGBHFLNWQIPOQW-DCQNQMOESA-N 446.716 7.154 0 50 IKAA CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@]3(C)CC[C@H]3C(C)(C)CCC(=O)[C@]34C)[C@@H]12 257349344 NLTVGCSJCAMTNB-SVDKNMFISA-N 426.729 8.313 0 50 IKAA Cc1cccc(C)c1NC(=O)c1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1 821337 JEHFGYBEZIQRME-UHFFFAOYSA-N 442.968 5.175 0 50 IKAA COc1cc(/C=C2\N=C(c3cccs3)OC2=O)cc(Cl)c1OCc1ccccc1 822863 MLJHTDLSPKNLND-BOPFTXTBSA-N 425.893 5.334 0 50 IKAA CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1nc(SC)ncc1Cl 1068928 SMRQKIPAJVUQEK-UHFFFAOYSA-N 433.942 5.009 0 50 IKAA Cc1cc(C)c2oc(-c3cccc(NC(=O)c4cc(-n5cnnc5)ccc4Cl)c3)nc2c1 1076231 JNAAPZBPSMEBHY-UHFFFAOYSA-N 443.894 5.598 0 50 IKAA O=C(Nc1cc(S(=O)(=O)C(F)(F)F)ccc1Cl)c1ccc(Cl)cc1Cl 1177199 RMTDSBDGZIAGRL-UHFFFAOYSA-N 432.634 5.193 0 50 IKAA Cc1ccc(-n2c(SCC(=O)Nc3c(C)cc(C)cc3C)nc3ccccc3c2=O)cc1 2260379 GZFWFTZJPIITPC-UHFFFAOYSA-N 443.572 5.350 0 50 IKAA CCCOc1ccc([C@@H](CC(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 2276101 HBBWHROGKWQSHV-AREMUKBSSA-N 436.573 5.880 0 50 IKAA CC(=O)c1cccc(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccc(F)cc4)nc23)c1 2355800 SNHKAOFIVYHERF-UHFFFAOYSA-N 442.372 5.009 0 50 IKAA Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1sc(C)c(C)c1C(=O)OC(C)C 2742105 ONAQKUYUSHHLPX-UHFFFAOYSA-N 432.929 5.799 0 50 IKAA CCC(C)(C)[C@H]1CCc2c(sc3ncn4nc(-c5c(Cl)c(C)nn5C)nc4c23)C1 2798210 MWTUUAPAMCMNRK-LBPRGKRZSA-N 428.993 5.242 0 50 IKAA O=C(Nc1ccc(Oc2ccccc2)cc1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 2999186 PDUFUMPTZWNIJZ-UHFFFAOYSA-N 434.923 5.623 0 50 IKAA COc1ccc(C2=C(Oc3ccc(Cl)cc3Cl)c3ccc(OC)cc3[S@@]2=O)cc1 247931128 FUDLKRUDIGYXJQ-LJAQVGFWSA-N 447.339 6.037 0 50 IKAA COc1cccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(Cl)cc2Cl)c1 248177596 BISSNWOBCOYNKF-GMAHTHKFSA-N 425.315 6.244 0 50 IKAA CC(=O)O[C@@H]1CC[C@]2(C)C3=C(C=C[C@H]2C1)[C@@H]1CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC3 257348446 FPJXKDXIHYNGKR-XQYXSJRASA-N 426.685 7.880 0 50 IKAA CC(C)c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)CNC(=O)c1cc(C(C)C)nn1C 888090475 BPBDPDQDLJINRV-RZDMPUFOSA-N 435.656 6.107 0 50 IKAA O=S(=O)(Nc1nc([C@H]2CCC[C@@H](C(F)(F)F)C2)cs1)c1ccc(C2CC2)cc1 2325866819 ARFOBOUQFROVHR-LSDHHAIUSA-N 430.517 5.657 0 50 IKAA O=C(N[C@H](COCc1ccccc1)c1ccccc1)c1cc2c(Cl)c(Cl)ccc2[nH]1 2325876433 VMASGJOAUHBHNO-JOCHJYFZSA-N 439.342 6.163 0 50 IKAA O=C(Nc1ccc(Oc2ccc(NC(=O)c3cccc(F)c3)cc2)cc1)c1cccc(F)c1 639049 ZNESWLNTWWSQML-UHFFFAOYSA-N 444.437 6.262 0 50 IKAA Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)[C@@H]3C[C@@H]3c3ccc(Cl)cc3)cc2)cc1 653503 JDVCPTPPDIHRHW-FGZHOGPDSA-N 440.952 5.191 0 50 IKAA COc1ccc(-c2csc(NC(=O)c3ccc(C)cc3Cl)n2)cc1Br 1132825 IRYDEQCSVFYRNG-UHFFFAOYSA-N 437.746 5.795 0 50 IKAA O=C(CSc1nc(-c2ccccc2Cl)n[nH]1)NC(c1ccccc1)c1ccccc1 1141072 FOIWTMWFLHOUKJ-UHFFFAOYSA-N 434.952 5.123 0 50 IKAA CCc1cc(I)ccc1NC(=O)CSc1ccc(Cl)cc1 1268154 JAHQSSUTYSSXPH-UHFFFAOYSA-N 431.726 5.238 0 50 IKAA Cc1ccc(NC(=O)c2sc3nc(-c4ccccc4)cc(C(F)(F)F)c3c2N)cc1 1464351 MMHQSKZBZCRDDJ-UHFFFAOYSA-N 427.451 6.125 0 50 IKAA Brc1ccc(-n2c(SC/C=C/c3ccccc3)nnc2-c2cccnc2)cc1 1836482 FCWPRONUJYTDEP-VMPITWQZSA-N 449.377 5.897 0 50 IKAA FC(F)(F)c1cccc(Nc2nc3ccccc3nc2Nc2cccc(C(F)(F)F)c2)c1 2025654 FOQJAGNDQYWIRF-UHFFFAOYSA-N 448.370 7.155 0 50 IKAA NC(=O)c1c(NC(=O)c2sc3cc(Cl)ccc3c2Cl)sc2c1CCCCC2 2088509 KMGBNHXTVWVQCJ-UHFFFAOYSA-N 439.389 5.890 0 50 IKAA O=C(Nc1nc(-c2ccc(Br)cc2)cs1)c1ccc(-c2ccccc2)cc1 2755957 MRPGNAXTYPZOEL-UHFFFAOYSA-N 435.346 6.492 0 50 IKAA CCCCc1ccc(-c2nc(NC(=O)[C@@H]3CC(C)=C(C)C[C@@H]3C(=O)O)sc2C)cc1 2760330 HHJAHVXXZBDGIR-UXHICEINSA-N 426.582 5.847 0 50 IKAA CCc1c(C)sc2ncn3nc(-c4cccc(Cn5nc(C)c(Cl)c5C)c4)nc3c12 2808906 OMRYMUXKZYUSEY-UHFFFAOYSA-N 436.972 5.392 0 50 IKAA CCCCSc1nnc(NC(=O)c2oc3ccc(Br)cc3c2C)s1 2866570 FQHGZHSJXQNOHQ-UHFFFAOYSA-N 426.361 5.500 0 50 IKAA CCOc1ccc([C@]2(O)C[N+]3=C(CCCCC3)N2c2ccc(-c3ccccc3)cc2)cc1 5593080 WCWOKWLNOFISHM-MUUNZHRXSA-N 427.568 5.403 0 50 IKAA Cc1cc(Br)ccc1NC(=O)CSc1c2c(nc3ccccc13)CCC2 8596552 GQHAYTRJSGOKRA-UHFFFAOYSA-N 427.367 5.525 0 50 IKAA aggregator COc1cc(-c2cccc(OC)c2OC)cc2c1OCCN(Cc1ccc(C)s1)C2 14953447 LLJQZGQPDZWURB-UHFFFAOYSA-N 425.550 5.144 0 50 IKAA O=S(=O)(Nc1cccc(-c2cn3ccccc3n2)c1)c1ccc2c(c1)Cc1ccccc1-2 16474572 KKKCXSYHXLZGNN-UHFFFAOYSA-N 437.524 5.373 0 50 IKAA COc1ccc(OC)c([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(F)cc4)=NN23)c1 25582540 WBHGVAHFPLCIMJ-QPPBQGQZSA-N 438.886 5.739 0 50 IKAA CC(=O)c1c(Nc2ccc(Cl)cc2)[nH]c2c(Br)ccc(Cl)c2c1=O 40897169 URUPDOIKTMCJNA-UHFFFAOYSA-N 426.097 5.544 0 50 IKAA CC(C)n1c(C(F)(F)F)nc2cc(C(=O)N3CCC(Nc4ccc(F)cc4)CC3)ccc21 170627207 QQEUFHVEVZUHKV-UHFFFAOYSA-N 448.464 5.492 0 50 IKAA Fc1ccc(OCc2nc(CN3CCC[C@@H]3c3ccc(Br)cn3)cs2)cc1 253411874 VLAGJFQKXYYXGE-LJQANCHMSA-N 448.361 5.356 0 50 IKAA Fc1cccc([C@H]2C[C@H]2CNc2nc(-c3ccccc3)nc3nc(-c4ccccc4)oc23)c1 1775977466 USAJPZSTFXHAID-RBBKRZOGSA-N 436.490 6.307 0 50 IKAA O=C(NCc1ccc(-n2cnc3ccccc32)cc1Cl)Nc1cnc2ccccc2c1 1875351863 LUPNZDXERGQDEX-UHFFFAOYSA-N 427.895 5.549 0 50 IKAA Brc1cc(Br)c(CN(CCc2ccccc2)[C@H]2CCOC2)s1 2325870195 MOYFMBWJCOMGDL-AWEZNQCLSA-N 445.220 5.107 0 50 IKAA CC(NC(=O)c1cc2scc(Br)c2[nH]1)(c1ccccc1)c1ccccc1 2325874342 JEMKBYDFNSWVBJ-UHFFFAOYSA-N 425.351 5.685 0 50 IKAA O=C(Nc1ccc(Cc2ccc(NC(=O)Nc3ccccn3)cc2)cc1)Nc1ccccn1 827785 DOYKZRKFQHUTOH-UHFFFAOYSA-N 438.491 5.355 0 50 IKAA CC1=C(C(=O)OC2CCCCCCC2)[C@@H](c2cccc(Oc3ccccc3)c2)NC(=O)N1 844292 PTXWHJKGAJFIKJ-XMMPIXPASA-N 434.536 5.763 0 50 IKAA COc1cccc(C(=O)Nc2cccc(C(=O)O[C@@H](C)C(=O)c3cccc(Cl)c3)c2)c1 992477 USDIGJZNCNXQDE-HNNXBMFYSA-N 437.879 5.029 0 50 IKAA COc1ccc(-c2cc(C)nc(SCC(=O)Nc3cccc(Cl)c3Cl)n2)cc1 1050478 RDHWDLYNJOFCSV-UHFFFAOYSA-N 434.348 5.498 0 50 IKAA CCOC(=O)c1c(NC(=O)c2cccc(C)c2)sc(C(=O)Nc2ccccc2F)c1C 1082711 PCPWPECNHBYIPQ-UHFFFAOYSA-N 440.496 5.185 0 50 IKAA CC1=C(C(=O)Nc2ccccc2Cl)[C@H](c2ccc(Cl)cc2Cl)NC(=S)N1 1191681 OYVSMFBHKMMONQ-INIZCTEOSA-N 426.756 5.078 0 50 IKAA CC1(C)c2sn(-c3ccc(Cl)c(Cl)c3)c(=S)c2-c2cccc3c2N1C(=O)C3=O 2382284 TWEXDHGIPFLKOQ-UHFFFAOYSA-N 447.368 6.020 0 50 IKAA O=C(CCc1ccccc1)Nc1ccc(-c2ccc(NC(=O)CCc3ccccc3)cc2)cc1 2495419 LSYDYJUAENNIQX-UHFFFAOYSA-N 448.566 6.496 0 50 IKAA C[C@H]1Cc2ccccc2N1C(=O)c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12 2779615 VWDSUAZTCFVVIE-LBPRGKRZSA-N 428.439 5.068 0 50 IKAA CCSc1nnc2c(n1)O[C@H](c1sccc1C)Nc1ccc(Br)cc1-2 2978073 CGXPEBBXDOIZTR-MRXNPFEDSA-N 435.372 5.286 0 50 IKAA Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)NC12CC3CC(CC(C3)C1)C2 8454132 GQJVWWHRTDUBRI-UHFFFAOYSA-N 447.410 5.945 0 50 IKAA Nc1c(C(=O)Nc2nccs2)sc2nc3c(c(-c4cccs4)c12)CCCCC3 9186794 YGTUKDWDLBVLTM-UHFFFAOYSA-N 426.592 5.585 0 50 IKAA CCN(Cc1cnn(C)c1)Cc1cn(Cc2ccccc2)nc1-c1cc2ccccc2o1 11817443 VNBLOCYIQHEWQR-UHFFFAOYSA-N 425.536 5.100 0 50 IKAA Cc1ccccc1-c1cc2c(c(O[C@H]3CCOC3)c1)OCCN(Cc1cccc(F)c1)C2 12040665 AIQNNRPWAWSODQ-DEOSSOPVSA-N 433.523 5.363 0 50 IKAA O=C(COc1ccc(Cl)cc1)Nc1ccccc1C(=O)Nc1cccc(C(F)(F)F)c1 12375382 HRQCCEGTUUQZSH-UHFFFAOYSA-N 448.828 5.629 0 50 IKAA Cc1ccc(Cn2cc(Br)c(NC(=S)Nc3cc(Cl)ccc3C)n2)cc1 13330419 MGKUVWRXFOKETK-UHFFFAOYSA-N 449.805 5.773 0 50 IKAA COc1cccc([C@@H]2c3[nH]c4ccc(OC)cc4c3CCN2C(=O)NC2CCCCC2)c1 13961568 NSRONLQZIPRUBN-RUZDIDTESA-N 433.552 5.175 0 50 IKAA O=C(CCC1CCN(Cc2cccc3ccccc23)CC1)N1CCN(c2ccccc2)CC1 15067657 RUZPLTBPPCNTHO-UHFFFAOYSA-N 441.619 5.181 0 50 IKAA COc1ccc(CN2CCC(C(=O)NCCC(c3ccccc3)c3ccccc3)CC2)cc1 22241716 MZIAMABCNPZHMN-UHFFFAOYSA-N 442.603 5.246 0 50 IKAA CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC(=O)CC(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 78584024 GOHXLAGZTBVJAJ-VIUFNMEASA-N 426.729 8.313 0 50 IKAA CCCCCCn1c(=O)c(C(=O)Nc2nc3ccc(F)cc3s2)c(O)c2ccccc21 100658460 CHSZSTHGKRETJS-UHFFFAOYSA-N 439.512 5.289 0 50 IKAA Clc1ccc2c(c1)[C@H]1Oc3ccc(Cl)cc3[C@H]3Oc4ccc(Cl)cc4[C@@H](O2)N13 196320448 FIMOUKLUPREBRQ-NJDAHSKKSA-N 432.690 6.522 0 50 IKAA C[C@@H]1CC[C@H]2C(=O)N(c3ccc(C(=O)Oc4ccc(Cl)cc4Cl)cc3)C(=O)[C@H]2C1 239402514 QTCJFMOFDDJBDD-JLZZUVOBSA-N 432.303 5.138 0 50 IKAA O=C(Nc1ccc(Oc2ccc(-c3ccccc3)cc2)cc1)[C@@H]1[C@H]2C[C@@H]3OC(=O)[C@@H]1[C@H]3C2 245242211 JTXSKGZAHCUCJH-XUAKBXRPSA-N 425.484 5.282 0 50 IKAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3C=C[C@]12C 253493318 SWHWAFFISKDSIL-KUQUJJCQSA-N 430.629 5.942 0 50 IKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 256415713 FPTJELQXIUUCEY-WPGLVXBBSA-N 430.761 8.495 0 50 IKAA biogenic C[C@H](Oc1cnc2ccccc2c1)C(=O)N[C@H](c1ccccc1)c1nc2ccccc2s1 2325842637 DFYUMUUJENPELH-BXKMTCNYSA-N 439.540 5.518 0 50 IKAA O[C@@H](CSc1ccccc1)CN(Cc1ccc(-c2ccccc2C(F)(F)F)o1)C1CC1 2325870021 GIXRIVNTYKPXEL-GOSISDBHSA-N 447.522 6.083 0 50 IKAA COC(=O)c1cc(Oc2ncnc3scc(-c4ccc(C)cc4)c23)cc(C(=O)OC)c1 628346 VLEOTQFJVNTSQY-UHFFFAOYSA-N 434.473 5.032 0 50 IKAA O=C(CN1CCCCCC1)N1CCn2c3c(c4cc(C5CCCCC5)ccc42)CCC[C@H]31 754174 UREVDDNGVVTZGZ-AREMUKBSSA-N 433.640 5.785 0 50 IKAA CCn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nnc1-c1cccc(C)c1 1147847 UIEXCPORBVTMHB-UHFFFAOYSA-N 435.578 5.128 0 50 IKAA Cc1ccc(C)c(NC(=O)[C@H](CC(C)C)N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c1 1178438 ZBWBOJAGGDOLQI-IBGZPJMESA-N 433.335 5.260 0 50 IKAA C[C@@H]1C[C@H](Nc2ccccc2)c2ccccc2N1C(=O)c1sc2ccccc2c1Cl 2266597 PHAHQWZBQIQTRX-UZLBHIALSA-N 432.976 7.147 0 50 IKAA CCOC(=O)c1c(-c2cccc(Br)c2)csc1NC(=O)c1cccnc1 2763798 XJFVMWDRSPBGLV-UHFFFAOYSA-N 431.311 5.002 0 50 IKAA O=C(Oc1ccccc1-c1ccccc1OC(=O)c1ccccc1F)c1ccccc1F 2775423 BNICQENWOYKDHW-UHFFFAOYSA-N 430.406 6.070 0 50 IKAA O=C(NC(=S)Nc1cccc(NC(=O)c2ccccc2Cl)c1)c1ccccc1Cl 2978961 BEBPKXBLUCCJAE-UHFFFAOYSA-N 444.343 5.373 0 50 IKAA O=C1OC(c2ccccc2)=N/C1=C\c1ccccc1OCCSc1ccc(Cl)cc1 7017979 IAGFLVMMFMMJSZ-PGMHBOJBSA-N 435.932 5.856 0 50 IKAA CC1(C)C[C@@H](NCc2cc3ccc(Cl)cc3nc2OCCOc2ccccc2)CCO1 15002257 VNTGLTNCNUYLPP-NRFANRHFSA-N 440.971 5.393 0 50 IKAA Clc1ccc2c(c1)[C@@H]1CC(c3ccccc3)=NN1[C@@H](c1ccc(Cl)c(Cl)c1)O2 36372526 BIBZJKGBOKQILM-RBBKRZOGSA-N 429.734 6.889 0 50 IKAA Cc1ccc(C(C)C)c(OC[C@H](O)CN2CCn3c4c(c5cc(C)ccc53)CCC[C@H]42)c1 169617842 BYRLEBUQASPPDN-QFQXNSOFSA-N 432.608 5.514 0 50 IKAA O=C(NCCc1ccccc1)[C@H]1c2ccccc2C(=O)N(Cc2ccccc2)C12CCCC2 169772733 FKUOMSZYHJFUEX-AREMUKBSSA-N 438.571 5.098 0 50 IKAA O=C1c2cc3c(cc2[C@@H]2C[C@H](OCc4ccccc4)C=C[C@@H]2N1Cc1ccccc1)OCO3 252494182 NNEHPIVKHTYVNA-VTZPFEBOSA-N 439.511 5.069 0 50 IKAA CCCOc1c(Br)cc(CNCc2c[nH]nc2-c2ccccc2)cc1OCC 2325862033 GVAFRQFSFBLASL-UHFFFAOYSA-N 444.373 5.317 0 50 IKAA CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)c(C)c2)C(Cl)(Cl)Cl)cc1C 1023489 HKBQBOAUXUGXOT-UHFFFAOYSA-N 429.727 5.656 0 50 IKAA COc1ccc(C(=O)[C@@H](OC(=O)c2ccccc2Br)c2ccccc2)cc1 1170922 LJJCHTIXWAXQRS-NRFANRHFSA-N 425.278 5.239 0 50 IKAA Cc1cc(I)ccc1NC(=O)c1ccc(-c2cccc(Cl)c2)o1 1185190 MFQIOYVFJIEYEC-UHFFFAOYSA-N 437.664 5.765 0 50 IKAA COc1ccc(/C=C/C(=O)N2c3ccccc3-c3c(ssc3=S)C2(C)C)cc1 1795133 CMFIPQKPUPVRTD-JLHYYAGUSA-N 425.600 6.510 0 50 IKAA CSc1ccccc1NC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc12 2811333 YQCTWMVZYNNRSE-UHFFFAOYSA-N 446.429 5.528 0 50 IKAA CC(C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc(F)cc4)c3)nc2c1 2847816 ZTLJOAXQPPSZSV-UHFFFAOYSA-N 433.508 5.884 0 50 IKAA COc1ccc(NC(=O)CC[C@H]2CCCN(Cc3nc4c(s3)CCCC4)C2)cc1Cl 11879125 ZCHZWHOGOKMWRH-MRXNPFEDSA-N 448.032 5.315 0 50 IKAA Cc1cc(Cl)ccc1OCCCc1nnc(S)n1-c1cccc(C(F)(F)F)c1 17095636 KGGSFOISECNXSV-UHFFFAOYSA-N 427.879 5.548 0 50 IKAA CCOc1ccc(CC(=O)Nc2sc3c(c2C(=O)OC)CC[C@H](C(C)(C)CC)C3)cc1 19639088 QDUNMFKTPQQEFK-KRWDZBQOSA-N 443.609 5.656 0 50 IKAA Cc1ccccc1-c1cc2c(c(OC[C@H]3CCOC3)c1)OCCN(Cc1ccsc1)C2 20362834 XQBGSXVJMPTOFI-NRFANRHFSA-N 435.589 5.533 0 50 IKAA CCCCCn1c(=O)c(C(=O)Nc2nc3ccc(Cl)cc3s2)c(O)c2ccccc21 100658507 YAIJYHQGXDYWSC-UHFFFAOYSA-N 441.940 5.413 0 50 IKAA O=C(c1cccnc1Nc1ccccc1F)N1CCC([C@H](O)c2ccc(Cl)cc2)CC1 170633195 LBFUSJIVJPDFHB-JOCHJYFZSA-N 439.918 5.204 0 50 IKAA Cc1ccc(-c2noc(-c3ccccc3NC(=O)[C@H]3[C@@H](C=C(Cl)Cl)C3(C)C)n2)cc1 1775975017 BCIPVICRZTVNFA-VQIMIIECSA-N 442.346 6.242 0 50 IKAA C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)Cn1c(-c2ccccc2)cc2ccccc21 1875352132 UUVBGAFZFJJFEZ-QHCPKHFHSA-N 444.578 6.723 0 50 IKAA CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccccc4Cl)cc3n2)cc1 1078638 KEVTXOLMSYCBJI-UHFFFAOYSA-N 433.943 5.481 0 50 IKAA O=C(COc1ccc(Cl)cc1Cl)Nc1cccc(-c2nnc(-c3ccccc3)o2)c1 1108940 RMAKKDMOXHXKQK-UHFFFAOYSA-N 440.286 5.728 0 50 IKAA O=C(COc1ccc(Br)cc1Cl)Nc1ccc(Nc2ccccc2)cc1 1169060 UIZKSONHFTVXEP-UHFFFAOYSA-N 431.717 5.864 0 50 IKAA CCCCOC(=O)c1ccc(NC(=S)NC(=O)c2cc(SC)ccc2Cl)cc1 2109211 FQROOUUVDNFBHB-UHFFFAOYSA-N 436.986 5.146 0 50 IKAA C[C@H]1CN(C(=S)Nc2cccc(Cl)c2)CCN1C(=S)Nc1cccc(Cl)c1 2747958 NVHOPPQLVVUPIO-ZDUSSCGKSA-N 439.437 5.093 0 50 IKAA C[C@H](NC(=O)c1ccccc1-c1ccccc1C(=O)N[C@@H](C)c1ccccc1)c1ccccc1 2932958 SJVGQUXDFODSJJ-VXKWHMMOSA-N 448.566 6.336 0 50 IKAA Cc1c(NC(=S)NC(=O)c2ccccc2Cl)cccc1-c1nc2ccccc2s1 2951605 TUBDSWCLMHYNHW-UHFFFAOYSA-N 437.977 6.052 0 50 IKAA CC(C)(C)c1cc(Oc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1 4622549 ARGKIPXIJNFTHD-UHFFFAOYSA-N 426.641 8.080 0 50 IKAA COc1ccc(-c2noc(CNC(=O)N3c4ccccc4Sc4ccccc43)n2)cc1 9128901 LPENSVNXNOTMOJ-UHFFFAOYSA-N 430.489 5.258 0 50 IKAA CCn1c(SCC(=O)Nc2c(Cl)cccc2Cl)nnc1-c1cccc(Cl)c1 9822965 OXVXUVHDPIBLOB-UHFFFAOYSA-N 441.771 5.656 0 50 IKAA O=C(N[C@H]1CCCc2ccccc21)c1cc(-c2ccco2)nc2onc(-c3ccccc3)c12 13641482 CLWOZWWXCRGRPA-NRFANRHFSA-N 435.483 5.957 0 50 IKAA O=C(c1nc2sccn2c1CN1CCC[C@H](c2ccc(Cl)cc2)C1)N1CCCCC1 19741405 ZRXBSCXATNYETI-SFHVURJKSA-N 443.016 5.055 0 50 IKAA Cn1nc(C(F)(F)F)c2cc(C(=O)Nc3ccc(OC(F)F)c(Cl)c3)sc21 20616147 VRAKOXAIWRMCNA-UHFFFAOYSA-N 425.766 5.161 0 50 IKAA CCn1nc(C)c(/C=C2/C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2O)c1C 118916025 DGHNSOORNPGMCA-VHNRZJCHSA-N 426.645 5.278 0 50 IKAA Cc1cc(C)c(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(Cl)cc3)C2=O)c(C)c1 136294394 MCAJYCWBANOJCU-OEMFJLHTSA-N 446.934 5.316 0 50 IKAA COc1ccc(C2CCN(C(=O)c3ccc(C)c(NC(=O)c4ccccc4)c3)CC2)cc1 167268337 GDTJKIABNOFURC-UHFFFAOYSA-N 428.532 5.276 0 50 IKAA CCc1c(C)nc(-c2ccc(Cl)cc2)n(CC(=O)Nc2ccc(C)cc2Cl)c1=O 169756951 HQITUDFBNIXLDL-UHFFFAOYSA-N 430.335 5.035 0 50 IKAA Cc1c(C(=O)Nc2cc(C[S@](C)=O)ccc2Cl)sc2nc(C(F)(F)F)ccc12 170629815 IAXYZBAJXYLGEW-NDEPHWFRSA-N 446.903 5.408 0 50 IKAA C[C@H]1CC[C@H]2[C@H](C)[C@@H]3[C@@H](C[C@@H]4[C@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@@H]5CC[C@]34C)OCN2C1 253594901 GRMUAQMHJKQVFL-LGLICAKISA-N 427.673 5.629 0 50 IKAA CC(=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 257358991 XUGISPSHIFXEHZ-KAYFLXNBSA-N 428.701 7.960 0 50 IKAA O=C(C[C@@H]1C=CCC1)N(C[C@H]1CCCO1)c1nc(-c2ccc(Br)cc2)cs1 499130964 NZZPSGNAONLDMW-CRAIPNDOSA-N 447.398 5.441 0 50 IKAA CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)Nc1cccc(-c2nc(-c3ccccc3)no2)c1 1775977229 XCGFYRQCSZAOQE-WMZOPIPTSA-N 428.319 5.933 0 50 IKAA CC(=O)c1ccc(O)c(NC(=O)c2sc(Cc3ccccc3)nc2-c2ccccc2)c1 2325827051 UEQUDAHWLVZYHN-UHFFFAOYSA-N 428.513 5.561 0 50 IKAA O=C(Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1)c1ccc(Br)cc1 839028 ULUPJGNSYNXYAC-UHFFFAOYSA-N 435.277 5.700 0 50 IKAA Cc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=S)NC(=O)c1cccs1 1155845 HWOSAJKFMNQJLO-UHFFFAOYSA-N 435.578 5.041 0 50 IKAA Cc1cccc(C)c1NC(=O)c1c(NC(=O)CCc2ccccc2)sc2c1CC[C@@H](C)C2 2826693 RAKHQENRHMPBFF-QGZVFWFLSA-N 446.616 6.313 0 50 IKAA O=C(CSc1nc2cc3ccccc3cc2[nH]1)Nc1cc(C(F)(F)F)ccc1Cl 2876535 CJEVAADZHGOCBM-UHFFFAOYSA-N 435.858 6.119 0 50 IKAA O=c1/c(=C/c2cn(Cc3ccccc3Cl)c3ccccc23)sc2nc3ccccc3n12 8442469 AOGFJLFVTXTKCL-QRVIBDJDSA-N 441.943 5.113 0 50 IKAA Nc1c(C(=O)Nc2ccc(F)cc2)sc2nc(-c3cccs3)cc(C(F)(F)F)c12 8589864 ZATJMMZPGVDUOM-UHFFFAOYSA-N 437.443 6.017 0 50 IKAA CCn1c(COc2ccc(Cl)cc2)nnc1SCc1c(Cl)cccc1Cl 9480096 JAGGECVOGQWLBR-UHFFFAOYSA-N 428.772 6.130 0 50 IKAA COc1ccc(OC[C@H]2CCCN(Cc3nc(-c4cccc(F)c4F)oc3C)C2)cc1 12751193 LJFBQFQMRVVHJH-KRWDZBQOSA-N 428.479 5.228 0 50 IKAA CCCOC(=O)c1c(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)sc(C)c1-c1ccccc1 17096570 AYFHSZRSUOROJR-SJORKVTESA-N 429.538 5.120 0 50 IKAA COC(=O)c1cc(-c2ccccc2)sc1NC(=S)NCCc1ccc(Cl)cc1 17097311 FGJOOUPXVRGNIJ-UHFFFAOYSA-N 430.982 5.384 0 50 IKAA CCOc1ccc(C2=NN3[C@H](c4ccc(C(=O)OC)cc4)Oc4ccccc4[C@H]3C2)cc1 254490326 ILTVNBQABQMWBD-NOZRDPDXSA-N 428.488 5.114 0 50 IKAA CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(-n2cncn2)cc1 1875272719 CEBCCRGTNBODGP-UHFFFAOYSA-N 428.496 5.396 0 50 IKAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CCC[C@H](C(C)C)C3)c12 1875318804 VFGSSKNNIUAJPZ-INIZCTEOSA-N 431.458 5.725 0 50 IKAA CC[C@H](CNC(=O)N1C[C@@H]2CCC[C@]2(C(F)(F)F)C1)Oc1cccc(C(F)(F)F)c1 1875332840 NNJMJZNHYVBLFQ-DAYGRLMNSA-N 438.412 5.237 0 50 IKAA Cc1ccc(C(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCC4)s1 632285 VHUSMKUUELITSK-UHFFFAOYSA-N 438.599 5.281 0 50 IKAA Cc1ccccc1NC(=O)c1c(NC(=O)c2ccco2)sc2c1CC[C@@H](C(C)(C)C)C2 643985 VIPFMFLAEIWKFB-MRXNPFEDSA-N 436.577 6.305 0 50 IKAA CCc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)c(Cl)c2)cc1 1065725 CGPXELXVXVJTGW-UHFFFAOYSA-N 447.966 5.117 0 50 IKAA CCOc1cc([C@H]2CC(=O)Nc3c2ccc2ccccc32)cc(Br)c1OCC 1152201 BKOXOWZFDHMYJZ-GOSISDBHSA-N 440.337 5.874 0 50 IKAA CCOc1cc(OCC)cc(C(=O)Nc2cccc(-c3nc4cc(C)ccc4o3)c2C)c1 1207935 HUMJRUJOARRKTJ-UHFFFAOYSA-N 430.504 6.161 0 50 IKAA CCCOC(=O)c1c(NC(=O)c2cccnc2)sc2c1CCCCCCCCCC2 2103193 RRPDJMRTSFHAQM-UHFFFAOYSA-N 428.598 6.182 0 50 IKAA Cc1ccc(-n2c(SCc3ccc(Br)cc3)nc3ccccc3c2=O)cc1 2259778 DZMVIKWKHPEJJE-UHFFFAOYSA-N 437.362 5.749 0 50 IKAA CCCOc1cccc(-c2cc(C(=O)Nc3nc(C(C)(C)C)cs3)c3ccccc3n2)c1 2758459 HEFGPJOMZCSEBQ-UHFFFAOYSA-N 445.588 6.697 0 50 IKAA O=c1c2ccccc2nc(-c2ccc(Cl)cc2Cl)n1CCCOc1ccccc1F 3000935 NJHHMKPSVCSLQD-UHFFFAOYSA-N 443.305 5.979 0 50 IKAA CC(C)N(C(=O)Cn1c(COc2ccc3ccccc3c2)nc2ccccc21)c1ccccc1 8432801 SOBOQPBAPLXNKZ-UHFFFAOYSA-N 449.554 6.210 0 50 IKAA Fc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccccc2F)N2NC=NC2=N3)cc1 9462231 VWQIASPGQISLOM-XZOQPEGZSA-N 448.860 5.422 0 50 IKAA Cc1ccc(CN2CCC([C@H](Cc3ccccc3)N(C(=O)c3ccccn3)C3CC3)CC2)o1 12039819 WIJBSOGQTKKXJC-MHZLTWQESA-N 443.591 5.111 0 50 IKAA O=C(CC[C@@H]1CCCN(C(=O)CCCCc2ccccc2)C1)Nc1ccc(Cl)cc1 12373095 VKLQGBIWPTZNCN-NRFANRHFSA-N 426.988 5.710 0 50 IKAA COc1ccc(OC)c(CN2CCOc3c(cc(-c4ccc(C)s4)cc3OC)C2)c1 14972177 FTZORHZPRQSFGH-UHFFFAOYSA-N 425.550 5.144 0 50 IKAA COc1ccc(NC(=O)CC[C@H]2CCCN(Cc3c[nH]nc3C3CCCCC3)C2)c(C)c1 15074145 ABOIHPSOYKEEQF-HXUWFJFHSA-N 438.616 5.405 0 50 IKAA Cc1nn(-c2ccc(C(=O)O)cc2)c2nc(C34CC5CC(CC(C5)C3)C4)cc(C(F)F)c12 20604203 OGCWONXGJKQQLF-UHFFFAOYSA-N 437.490 5.833 0 50 IKAA COc1ccc2[nH]c(CNCc3cn(-c4cccc(F)c4)nc3-c3ccc(C)o3)cc2c1 23232091 SCKSIPFPCOLBSB-UHFFFAOYSA-N 430.483 5.360 0 50 IKAA Cc1cc2oc(=O)cc(-c3ccccc3)c2c2c1[C@H](C1=Cc3ccccc3OC1)CC(=O)O2 253412289 QMUIYFHITXRPSG-NRFANRHFSA-N 436.463 5.637 0 50 IKAA biogenic CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C)C1 257349267 MXEWOTISHNVRHW-XSEPBANKSA-N 440.712 7.982 0 50 IKAA Cc1cc(C)cc(-n2c3ccc(Br)cc3c3cc(Br)ccc32)c1 952959170 ASACIWHKQZICTN-UHFFFAOYSA-N 429.155 6.926 0 50 IKAA CC1(C)[C@H]2CC[C@@H](C2)[C@@H]1C(=O)N[C@]12CCC[C@@H]1N(c1cc(C3CCCCC3)ncn1)CC2 1875338378 VTZTYBUDERQFGK-JSCFXCNZSA-N 436.644 5.214 0 50 IKAA Cc1cc(C(=O)N(C)C(c2ccco2)c2ccco2)nn1-c1cccc(C(F)(F)F)c1 2325899745 UWHLGLFURFNCBD-UHFFFAOYSA-N 429.398 5.247 0 50 IKAA COc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)c(Cl)c1Cl 1130725 LNOCRXVFKMAKRV-UHFFFAOYSA-N 434.650 5.475 0 50 IKAA Cc1cc(I)ccc1NC(=O)c1cccc(OCc2ccccc2)c1 1155101 HTJVLDIGKAYKRB-UHFFFAOYSA-N 443.284 5.431 0 50 IKAA Cc1cc(OCC(=O)Nc2ccc(Nc3ccccc3)cc2)cc(C)c1Br 1159314 BIQZMADRKYVFBC-UHFFFAOYSA-N 425.326 5.827 0 50 IKAA CCC(=O)N(CC[C@@H](Cc1ccccc1)c1ccc2c(c1)OCO2)Cc1ccccc1F 1815121 GYSIMHAPUDUGFS-QFIPXVFZSA-N 433.523 5.710 0 50 IKAA CCOP(=O)(OCC)c1nc(-c2ccc(Cl)cc2Cl)oc1N1CCCCC1 2147365 UUEXEMAEUOGPGX-UHFFFAOYSA-N 433.272 5.530 0 50 IKAA CCOc1ccc(C(=O)Nc2ccc(-c3cc4ccccc4oc3=O)c(C)c2)cc1Cl 2216551 AANHRYAZBLJEOR-UHFFFAOYSA-N 433.891 6.073 0 50 IKAA Brc1ccc(-c2cc(-c3nnc(-c4ccccc4)o3)c3ccccc3n2)cc1 2711794 UAMHTNXKFQEWDC-UHFFFAOYSA-N 428.289 6.381 0 50 IKAA O=C(NC(=S)N(CCCCO)CCC1=CCCCC1)c1ccc(-c2ccccc2)cc1 2874491 DABJPWWDIDJDGB-UHFFFAOYSA-N 436.621 5.333 0 50 IKAA COc1ccc2[nH]c(CCN(C)C(=O)c3ccc4nc(C5CCCCC5)oc4c3)nc2c1 11818685 RAQOYHGRRGAOHD-UHFFFAOYSA-N 432.524 5.075 0 50 IKAA CC(=O)Nc1cccc(NC(=O)c2cc(-c3cccc(OC(C)C)c3)nc3ccccc23)c1 12382813 IOMVBOWHKYCXSX-UHFFFAOYSA-N 439.515 5.900 0 50 IKAA C[C@H](CN1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1)c1ccccc1 14973883 WQPYHIQZIZRSKE-JOCHJYFZSA-N 430.596 5.285 0 50 IKAA Cc1c(C(=O)N(C)[C@H](C)c2ccon2)sc2ncnc(NCCC3=CCCCC3)c12 14981851 XIURVDNLAKNNBW-OAHLLOKOSA-N 425.558 5.123 0 50 IKAA CC(=O)Nc1cc(CNCc2cccc(-c3ccccc3C)c2)cc(C(=O)N2CCCC2)c1 14982549 WFOAEJJHRWCQJR-UHFFFAOYSA-N 441.575 5.146 0 50 IKAA Cc1ccc(NC(=O)/C(=C/c2ccc(N(C)C)cc2)NC(=O)c2ccccc2Cl)cc1 15775483 ZYZAHJGCJJRECE-KQWNVCNZSA-N 433.939 5.124 0 50 IKAA COc1ccc(-n2nc(C3CC3)c3c(C(F)F)cc(-c4ccc5c(c4)OCO5)nc32)cc1 20603004 DXIMBHXVFUFBQA-UHFFFAOYSA-N 435.430 5.640 0 50 IKAA C[C@@H]1C(=O)[C@H](C)[C@@H](c2cccc(Br)c2)N[C@@H]1c1cccc(Br)c1 36075332 QLAGUGWBFPPFDV-CMKMFDCUSA-N 437.175 5.439 0 50 IKAA COc1ccc(/C(=C(/c2ccccc2)[N+](=O)[O-])c2ccc(OCCCCN(C)C)cc2)cc1 95918087 NWBVALKFJLGJRY-CYYJNZCTSA-N 446.547 5.609 0 50 IKAA C[C@@H]1CN(C(=O)c2cc(Cl)ccc2Cl)c2ccccc2N(Cc2ccccc2)C1=O 1875346701 LWWVPTAKLBNZOB-MRXNPFEDSA-N 439.342 5.823 0 50 IKAA O=C(Nc1ccc(F)cc1F)c1cnn2c1N[C@H](c1cccs1)C[C@@H]2C(F)(F)F 674641 LWPFUEWWXPFBDL-DZGCQCFKSA-N 428.386 5.135 0 50 IKAA CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cccnc4)cc3)nc2c1 1117739 PAOZJMMIAKHOML-OAHLLOKOSA-N 430.533 5.530 0 50 IKAA O=C(Nc1ncc(Cc2cc(Cl)ccc2Cl)s1)c1ccccc1Br 2669393 CCXUINVVKWCDPF-UHFFFAOYSA-N 442.165 6.056 0 50 IKAA CCOc1ccccc1-c1cc(C(=O)Nc2ccc3c(c2)OCO3)c2cc(Cl)ccc2n1 2867791 BFKLEFGPRCYGQK-UHFFFAOYSA-N 446.890 5.935 0 50 IKAA CCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=S)NC(=O)c1ccccc1 2911770 BJVHPTCDSMAWQX-UHFFFAOYSA-N 438.574 5.335 0 50 IKAA CCCCOP(=O)(CCCP(=O)(OCCCC)OCCCC)OCCCC 4800455 UBGPJXVVLLJRRU-UHFFFAOYSA-N 428.487 7.030 0 50 IKAA COC(C)(C)[C@@H](C)OC(=O)c1[nH]c2c(c1C)C(=O)C[C@H](c1ccc(C(C)(C)C)cc1)C2 4911228 MUICXTJRJWBWTP-SJLPKXTDSA-N 425.569 5.504 0 50 IKAA COC(=O)[C@@H](C)Oc1ccc2c(=O)c(Oc3cc(C)ccc3C)c(C(F)(F)F)oc2c1 6162902 DXLHQYRGYGXGGO-CYBMUJFWSA-N 436.382 5.161 0 50 IKAA Cc1cc(Cl)ccc1NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OCC(C)C 9804737 GQLSDQXXECQOMS-OAQYLSRUSA-N 427.932 5.062 0 50 IKAA biogenic CCc1c(C(=O)Nn2c(=S)[nH]c3sc(Cc4ccccc4)cc3c2=O)csc1C 19634780 NJPSAOSAHDAAPB-UHFFFAOYSA-N 441.603 5.028 0 50 IKAA CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CCCC(=O)O)c2C(=O)Nc2ccccc2)C1 19636884 DKGUPNDEQXQHLE-HNNXBMFYSA-N 442.581 5.345 0 50 IKAA CC(C)Cc1cc(CN2CCC(C(=O)Nc3cccc(-c4cccc(F)c4)c3)CC2)n[nH]1 20774351 NGLJQATVGJEMAP-UHFFFAOYSA-N 434.559 5.265 0 50 IKAA COc1ccc(C(c2c(O)ccc3ccccc23)c2c(O)ccc3ccccc23)cc1OC 25694579 BWWQTJUFBNSMGD-UHFFFAOYSA-N 436.507 6.602 0 50 IKAA Brc1ccc(C2=Nc3ccccc3C(c3ccccc3)(c3ccccc3)O2)o1 252491434 LMLLXFANVCWWHQ-UHFFFAOYSA-N 430.301 6.443 0 50 IKAA Cc1oc2cc(OCc3cnn(-c4ccccc4)c3)ccc2c(=O)c1Oc1ccccc1F 625522 YWBWEUUNWNLWFV-UHFFFAOYSA-N 442.446 5.798 0 50 IKAA O=C(Nc1cccc(C(F)(F)F)c1)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12 1003055 WXKVVELOBNKOIB-UHFFFAOYSA-N 432.352 5.605 0 50 IKAA CCOc1ccc2nc(SCC(=O)Nc3ccc(Br)cc3F)sc2c1 1085612 WKAALPDEGQBWAW-UHFFFAOYSA-N 441.347 5.327 0 50 IKAA Cc1ccc(NC(=S)Nc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)cc1 1123670 RYGWIMFKRCLQAI-UHFFFAOYSA-N 426.501 6.267 0 50 IKAA O=C(Nc1ccc(-c2nc3ccccc3o2)c(O)c1)c1ccc(-c2cccc(Cl)c2)o1 1206880 ABFIWOWGFXPACW-UHFFFAOYSA-N 430.847 6.366 0 50 IKAA CC(C)C(=O)N1c2ccccc2[C@@H](N(C(=O)c2ccc(F)cc2)c2ccccc2)C[C@H]1C 1237052 NESFTUWYFPCXLD-CLOONOSVSA-N 430.523 5.995 0 50 IKAA Cc1cccc(C)c1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1 1239207 WYEDEVULWCUQMY-UHFFFAOYSA-N 449.963 5.387 0 50 IKAA Fc1ccc(CSc2nnc(-c3cccnc3)n2-c2ccc(Br)cc2)cc1 1245306 MQPBJZNKNOIUDQ-UHFFFAOYSA-N 441.329 5.523 0 50 IKAA CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccc3ccccc23)n2c(nc3ccccc32)N1 1423652 HMOOXPCJUYVSBY-AREMUKBSSA-N 430.511 6.117 0 50 IKAA Cc1cc(C)c(NC(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)c(C)c1 2053615 ZOECYGRLYWXTDI-UHFFFAOYSA-N 445.544 5.213 0 50 IKAA O=C(Nc1ccc2oc(-c3ccc(F)cc3Cl)nc2c1)c1cccc(Cl)c1Cl 2215357 QMQYQJWPWZTMBS-UHFFFAOYSA-N 435.669 6.846 0 50 IKAA Fc1ccccc1[C@H]1C2=C(N=C3N=CNN31)c1ccccc1O[C@@H]2c1ccc(Cl)cc1 2255211 YJBQGLCXKUHLRD-XZOQPEGZSA-N 430.870 5.283 0 50 IKAA C[C@@H]1CCc2nc(NC(=O)CCn3nc(C(F)(F)F)c(Cl)c3C3CC3)sc2C1 2782306 FGLUSNVSSMMVRR-SECBINFHSA-N 432.899 5.043 0 50 IKAA Cc1ccc(OCCSc2ccc(Cl)cc2)c(/C=C2/N=C(c3ccccc3)OC2=O)c1 2816993 KSWYDOXRIMAWTE-CJLVFECKSA-N 449.959 6.164 0 50 IKAA COc1cc2ccccc2cc1C(=O)Nc1cc(-c2nc3cc(C)ccc3o2)ccc1Cl 2960398 HNSGCVPNKDIXPP-UHFFFAOYSA-N 442.902 6.871 0 50 IKAA CCCCOc1cccc(-c2cc(C(=O)NCCCN(CC)CC)c3ccccc3n2)c1 4651128 RYQHYWJJGGRNJA-UHFFFAOYSA-N 433.596 5.542 0 50 IKAA O=C(Nc1ccncc1)c1cc(-c2ccccc2Cl)nc2ccc(Br)cc12 6457196 IZWBSGQRBMDALH-UHFFFAOYSA-N 438.712 5.965 0 50 IKAA Cc1ccc(CNc2ncnc3sc(C(=O)N4CCCC[C@H]4c4cccnc4)c(C)c23)o1 12128091 CJEZZTBKYSTAFT-IBGZPJMESA-N 447.564 5.276 0 50 IKAA CCOc1ccc(CC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 52508219 GEMUBACKFRPGNS-VWLOTQADSA-N 445.515 5.010 0 50 IKAA Cc1nccn1CC[C@H]1CCCCN1Cc1nc(C(c2ccccc2)c2ccccc2)no1 67920090 SBYKHNLZKGQTON-XMMPIXPASA-N 441.579 5.200 0 50 IKAA CCOc1cccc2c1O[C@@H](c1ccc(C(=O)OC)cc1)N1N=C(c3ccc(C)o3)C[C@@H]21 169685697 YAKMPOFBWBYOOA-RDPSFJRHSA-N 432.476 5.016 0 50 IKAA CCCCOc1ccc(C(=O)N2CCC(Cc3nc(-c4ccc(OC)cc4)no3)CC2)cc1 169754653 IHYKHXGUSFGURD-UHFFFAOYSA-N 449.551 5.019 0 50 IKAA Cc1nn2c(=O)cc(CN(Cc3c(F)cccc3Cl)[C@@H]3CCC[C@@H](C)[C@@H]3C)nc2s1 229766227 NBVDQWMITURYPV-LAPQFRIASA-N 448.995 5.079 0 50 IKAA O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1c1ccc(Oc2ccc(Cl)cc2Cl)cc1 239339249 LXADYUVYYAOLCY-XYNCURNNSA-N 426.299 5.343 0 50 IKAA COc1ccc(C2=NN3[C@H](c4ccc(Br)cc4)Oc4ccccc4[C@H]3C2)cc1 239347324 MSPMMWWNSXFDOF-GGAORHGYSA-N 435.321 5.700 0 50 IKAA O=C(Cc1csc2nc(-c3ccccc3)cn12)Nc1ccc2c(c1)OC1(CCCC1)O2 247865080 OHRMMALPQMCNOC-UHFFFAOYSA-N 431.517 5.286 0 50 IKAA CCc1ccc([C@H](CNC(=O)c2cc(-c3ccc4ccccc4c3)on2)N2CCCC2)cc1 1775976123 OWVLXNZAOHBNRK-SANMLTNESA-N 439.559 5.624 0 50 IKAA CCOC(=O)Nc1sc(NC(=O)[C@H]2C[C@@H]2c2ccc(Cl)cc2)nc1-c1ccccc1 1857798800 BBRDGZZOKQYUFD-SJORKVTESA-N 441.940 5.774 0 50 IKAA Cc1cc(S(=O)(=O)Oc2ccc(OCc3ccccc3)cc2)c(C)cc1Br 1875303039 SBXRYXKTDNBVLC-UHFFFAOYSA-N 447.350 5.413 0 50 IKAA CCOc1ccc([C@@H](C)NC(=O)Nc2ccc(-n3nnc4ccccc43)cc2)cc1OCC 1875327899 OVTRWRVQARWIHU-QGZVFWFLSA-N 445.523 5.101 0 50 IKAA CCCC[C@H](C(=O)N[C@H]1CCCCC12CCN(c1nc3cc(C)ccc3o1)CC2)C(C)C 1875337345 XLGZIMAQGFPJSN-URXFXBBRSA-N 439.644 6.244 0 50 IKAA COc1cc(NC(=O)c2cc(-c3cc(C)ccc3C)nc3ccccc23)c(OC)cc1Cl 647601 YZXLYPCEPPTYEC-UHFFFAOYSA-N 446.934 6.442 0 50 IKAA O=C(/C=C/c1ccco1)Nc1ccc(C(=O)Nc2cccc(-c3nc4ccccc4o3)c2)cc1 1216479 ZVVPUUUADKWYKY-CCEZHUSRSA-N 449.466 5.992 0 50 IKAA CCOC(=O)c1c(-c2ccccc2)csc1N[C@H](NC(=O)CC)C(Cl)(Cl)Cl 2071624 LGTAJHWETJSCHX-KRWDZBQOSA-N 449.787 5.226 0 50 IKAA O=C(CSc1nc2ccccc2s1)N1c2ccccc2Sc2ccc(Cl)cc21 2201207 FMDLVZUWUFDOQJ-UHFFFAOYSA-N 441.002 6.871 0 50 IKAA O=C(Nc1ccc(Cl)cc1C(=O)NCc1ccccc1)c1ccc(Cl)cc1Cl 2835749 KQPJIEXZHARLSQ-UHFFFAOYSA-N 433.722 5.829 0 50 IKAA O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1cc(Cl)cc(Cl)c1 3085969 KKSBBTVWBUHJCB-UHFFFAOYSA-N 447.916 6.558 0 50 IKAA Cc1c(C(=O)N[C@@H](C)c2ccco2)sc2ncnc(NCCc3c[nH]c4ccccc34)c12 12036187 JNKHPOMLXBAFQA-HNNXBMFYSA-N 445.548 5.220 0 50 IKAA O=C(Nc1cc(Cl)cc(Cl)c1)c1ccsc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)O 19633331 BHAVTUBUKOBJEL-ZIAGYGMSSA-N 441.336 5.137 0 50 IKAA O=C(C[C@@H](Nc1ccc(I)cc1)c1ccccc1)c1ccccc1 196697940 OXDMREMFBGMEBA-HXUWFJFHSA-N 427.285 5.717 0 50 IKAA O=C(Nc1ccc(-c2ccc(NC(=O)[C@@H]3[C@H]4CCCC[C@H]43)cc2)cc1)C1[C@@H]2CCCC[C@@H]12 245377415 LBIJPBFILQNBGT-HIILVWPSSA-N 428.576 6.103 0 50 IKAA CCc1ccc(C2=NN3[C@H](c4ccc(C)cc4)Oc4ccc(Br)cc4[C@H]3C2)cc1 248111441 SHHLEVRNEZZXGT-NOZRDPDXSA-N 447.376 6.562 0 50 IKAA Cc1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)sc2NC(=O)c2ccco2)cc1 1857799042 LFOYGXFNYSMZJW-UHFFFAOYSA-N 428.435 6.650 0 50 IKAA COc1ccc([C@@H]2C3=C(N=C4NC=NN42)c2cc(Cl)ccc2O[C@@H]3c2ccccc2)cc1 633791 GALHNWJWOBFTGP-DNQXCXABSA-N 442.906 5.153 0 50 IKAA CCOc1ccccc1NC(=O)c1cc(-c2ccc(OC)c(OC)c2)nc2ccccc12 657080 WJHYIRRMWOOXSF-UHFFFAOYSA-N 428.488 5.570 0 50 IKAA COc1ccc2c(c1)-c1c(sn(-c3ccc(Br)cc3)c1=S)C(C)(C)N2 677461 DNRJDPRXIUJFHA-UHFFFAOYSA-N 433.396 6.367 0 50 IKAA O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Cl)c(Cl)c1)N2)N1CCCC1 866839 YWHZTUSPIXUJAW-ZFWWWQNUSA-N 433.261 5.086 0 50 IKAA CCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1-c1ccc(OC)cc1 1119070 WRNGHTUQHKQNRO-UHFFFAOYSA-N 437.352 5.011 0 50 IKAA O=C(Nc1cccc(C(=O)Nc2nnc(Cc3ccc(Cl)cc3)s2)c1)c1ccccc1 1126436 UVMJXOOFHGRTTB-UHFFFAOYSA-N 448.935 5.287 0 50 IKAA Cc1ccc(-c2nc3cc(NC(=O)c4ccc(Br)o4)ccc3o2)cc1Cl 1167423 LZLNJLIPSFKFRU-UHFFFAOYSA-N 431.673 6.064 0 50 IKAA CCc1ccc2oc(-c3cc(NC(=O)c4cc(OC)c(OC)c(OC)c4)ccc3O)nc2c1 1210790 CORAMDDJSVJNBZ-UHFFFAOYSA-N 448.475 5.041 0 50 IKAA Cc1ccccc1C(=O)Oc1cc2c(C(=O)OC(C)C)c(C)oc2cc1Br 1799021 JOQOAUABBTVLPB-UHFFFAOYSA-N 431.282 5.597 0 50 IKAA biogenic CCSc1nnc2c(n1)O[C@H](c1cccc(Oc3ccccc3)c1)Nc1ccccc1-2 2081443 MXBPSSYNRMLSGM-JOCHJYFZSA-N 428.517 5.946 0 50 IKAA Cc1sc(NC(=S)NC(=O)c2ccc(Cl)cc2)nc1-c1ccc(C(C)C)cc1 2112752 FGRSBVCFGGGIRE-UHFFFAOYSA-N 429.998 6.022 0 50 IKAA COc1cc2c(cc1OC)C1(CCOCC1)CN[C@H]2CC(c1ccccc1)c1ccccc1 2132631 JXPFMEQJNNDXSY-SANMLTNESA-N 443.587 5.619 0 50 IKAA Fc1cccc(Cn2ccc(NC(=S)N(Cc3ccccc3)Cc3ccccc3)n2)c1 2732791 XBNUJEYWMBOJIU-UHFFFAOYSA-N 430.552 5.470 0 50 IKAA O[C@H](Cc1nc2ccccc2n1Cc1ccccc1Br)c1ccccc1Cl 8400377 ZYIOGSRMLUVVBF-OAQYLSRUSA-N 441.756 5.777 0 50 IKAA O=C(c1ccccc1)[C@@H]1CCCN(Cc2nc(NCc3cccs3)c3ccccc3n2)C1 12167579 WXMURBCKCWXGGE-HXUWFJFHSA-N 442.588 5.398 0 50 IKAA O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccco1)N2 12469503 LBOPPVHNGFXFDM-GRWLRTQVSA-N 448.489 5.083 0 50 IKAA Cc1onc(C(=O)Nc2ncc(Cl)cc2Cl)c1COc1cccc(C(F)(F)F)c1 13640932 QCALUBCVFLBWTA-UHFFFAOYSA-N 446.212 5.535 0 50 IKAA O=C(Nc1ccccc1Br)N1CCN(Cc2c(Cl)cccc2Cl)CC1 13745412 PYCRERVDZMFDKY-UHFFFAOYSA-N 443.172 5.106 0 50 IKAA COC(=O)c1c(NC(=O)[C@@H]2CC(C)=C(C)C[C@@H]2C(=O)O)sc(C)c1-c1ccc(F)cc1 19643445 KCBNWMDCHQKKHY-SJORKVTESA-N 445.512 5.035 0 50 IKAA CCn1ncc(-c2cc(C(F)(F)F)c3c(C)nn(Cc4ccc(Cl)cc4)c3n2)c1C 20615652 JUDNSRDLWADVCL-UHFFFAOYSA-N 433.865 5.652 0 50 IKAA FC(F)(F)c1ccc(-c2ccccc2-c2nnc(-c3ccc(-c4ccccc4)cc3)o2)cc1 23279690 ZDKXIGSISYQPTC-UHFFFAOYSA-N 442.440 7.756 0 50 IKAA COc1cccc([C@@H]2CC(c3cccc(Br)c3)=NN2C(=O)Cc2ccccc2)c1 225634982 XEGQKZLNGIWYCR-QHCPKHFHSA-N 449.348 5.378 0 50 IKAA CCOc1ccccc1NC(=O)c1cc(NC(=O)c2ccccc2OCC)ccc1Cl 230510833 OZLNTAQIPLXTKN-UHFFFAOYSA-N 438.911 5.642 0 50 IKAA COc1ccc([C@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4C(C)C)cc1OC 409414364 UNEHDYNVBCOTEX-HSZRJFAPSA-N 445.519 5.089 0 50 IKAA Cc1cc(N[C@H](C[C@@H]2CCCN(C(=O)[C@@H](C)CC3CCCCC3)C2)C2CCCC2)ncn1 1875337252 UYIAFBPZPGTYJM-GRYUFTJMSA-N 440.676 5.991 0 50 IKAA O=S(=O)(N[C@H](c1ccc(Cl)cc1)c1cccc(Cl)c1)C1(Cc2ccccc2)CC1 1875343718 SAJJUGVXDNFBMI-JOCHJYFZSA-N 446.399 5.778 0 50 IKAA COc1ccc2cc([C@H](C)C(=O)NCCCCc3nc(-c4ccccn4)cs3)ccc2c1 1875351178 NGUBJXNAHXCBDV-SFHVURJKSA-N 445.588 5.610 0 50 IKAA O[C@H](c1ccccc1Cl)c1nc2ccccc2n1Cc1ccccc1Br 999136 ZFYFECKRZWWUAN-HXUWFJFHSA-N 427.729 5.582 0 50 IKAA Cc1ccc(-n2c(SCC(=O)c3ccc4ccccc4c3)nnc2-c2ccncc2)cc1 1088880 QEUAOTZHYSKYOA-UHFFFAOYSA-N 436.540 5.766 0 50 IKAA CCOc1ccc(C(=O)Nc2ccc(Cl)c(-c3nc4ccccc4[nH]3)c2)cc1Cl 1191506 ODXJKUAWCSYKBY-UHFFFAOYSA-N 426.303 6.188 0 50 IKAA O=P(Nc1ccc(Cl)cc1)(Oc1ccccc1Cl)Oc1ccccc1Cl 1837990 ISXNGFLWQIADDK-UHFFFAOYSA-N 428.639 7.325 0 50 IKAA CC(=O)Nc1ccc(NC(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)o2)cc1 2871667 KUVCFYQJVARIDP-UHFFFAOYSA-N 443.528 5.698 0 50 IKAA O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 3054988 BQIZNDWONIMCGM-HSZRJFAPSA-N 443.524 5.436 0 50 IKAA in-vitro Cc1ccc(C2=NN(c3nc(-c4ccccc4)cs3)[C@H](c3ccc(Cl)cc3)C2)cc1 8405267 FKEXIJSVODULPF-DEOSSOPVSA-N 429.976 7.128 0 50 IKAA Clc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4cccs4)=NN32)cc1 8439911 VQDJVPLDKUHNOL-YLJYHZDGSA-N 445.769 6.406 0 50 IKAA O=C(c1cccc(-c2ncc[nH]2)c1)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccccc1F 11819236 YNPGVZQALKQNKM-RUZDIDTESA-N 436.490 5.485 0 50 IKAA Oc1cc(-c2cccnc2)cc2c1OCCN(Cc1ccc(-c3ccccc3Cl)o1)C2 12247133 JWDHMTJRGNHPBN-UHFFFAOYSA-N 432.907 5.762 0 50 IKAA Cc1cc(C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2c2cccc(C(F)(F)F)c2)no1 12431501 LMKCTVMFZRQASY-NRFANRHFSA-N 425.410 5.271 0 50 IKAA Cc1nn(C)c(Cl)c1CN1CCC[C@H](CCC(=O)Nc2ccc(C(F)(F)F)cc2)C1 14975542 OWCZHPWZBKUQEG-OAHLLOKOSA-N 442.913 5.032 0 50 IKAA CC1CCN([C@@H](CNC(=O)c2cc(-c3ccc(Cl)cc3)on2)c2cccs2)CC1 15859990 IUFCJZDRHZTBAO-IBGZPJMESA-N 429.973 5.260 0 50 IKAA CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)NCc1ccc(OC)cc1 19632419 VJZPZWOODFMVLE-UHFFFAOYSA-N 440.590 5.011 0 50 IKAA O=C(N[C@@H](c1ccccn1)C(F)(F)F)c1cc(C(c2ccccc2)c2ccccc2)no1 19741382 WDAIIXGVVGASIF-QFIPXVFZSA-N 437.421 5.283 0 50 IKAA CCn1ccc(CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccc3ccccc3c2)n1 20608155 FMBSYMKNFBYDEW-UHFFFAOYSA-N 433.577 5.575 0 50 IKAA CC(C)NC[C@H](O)COc1ccccc1[C@@H](C)NCCC(c1ccccc1)c1ccccc1 25572658 GROTYYBFINPTFV-BVAGGSTKSA-N 446.635 5.297 0 50 IKAA Clc1cc(Cl)c2c(c1)[C@@H]1CC(c3ccc4ccccc4c3)=NN1[C@H](c1ccccc1)O2 33687413 BLUZJURWLHNTCL-AHWVRZQESA-N 445.349 7.389 0 50 IKAA c1csc(-c2cc(-c3nn4c(CN5CCCCC5)nnc4s3)c3ccccc3n2)c1 39389281 PEWQHJJMOCWUHQ-UHFFFAOYSA-N 432.578 5.115 0 50 IKAA Cc1ccccc1CN1CCC(CN(Cc2cccnc2)Cc2nc(C(C)C)cs2)CC1 55100472 YHPXBFMMXFUDJD-UHFFFAOYSA-N 448.680 5.884 0 50 IKAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@]12C 257356110 FVYCOKNQUSFTBH-ZHMSVXQNSA-N 448.644 5.137 0 50 IKAA Cn1nnc2cc(CSc3nnc(Nc4ccc(Oc5ccccc5)cc4)s3)ccc21 1875352043 RFERUADWGNJZTM-UHFFFAOYSA-N 446.561 5.648 0 50 IKAA CCC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]12 1092494 BAPOTDZZQQEVJN-FGEXJBCWSA-N 447.456 5.666 0 50 IKAA COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)/C=C/c1ccc(Cl)cc1 1131538 XXAYYJLUQHUYNJ-JLHYYAGUSA-N 436.895 5.261 0 50 IKAA Cc1ccc(-c2nnc(Nc3ccccc3)c3ccccc23)cc1S(=O)(=O)NC(C)(C)C 1183565 CXGIXSDZXUALSB-UHFFFAOYSA-N 446.576 5.426 0 50 IKAA Cc1ccc(CSc2nc3sc4c(c3c(=O)n2-c2ccc(C)cc2)CCCC4)cc1 2367790 UGUDZAODZNWUCX-UHFFFAOYSA-N 432.614 6.235 0 50 IKAA O=C(N[C@@H](c1ccccc1)c1ccccc1F)N[C@@H](c1ccccc1)c1ccccc1F 2901108 CYAWVJMZJCGYDV-UIOOFZCWSA-N 428.482 6.143 0 50 IKAA CCOc1cc(/C=C2\N=C(c3ccccc3)OC2=O)ccc1OCCOc1ccc(C)cc1 2984288 MNPQZCQKORIHFQ-QJOMJCCJSA-N 443.499 5.196 0 50 IKAA CSc1ccc([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)cc1 3001019 VSLFXUMMCPVAAP-QFIPXVFZSA-N 444.585 6.056 0 50 IKAA Cc1[nH]c2ccc(C(=O)NC[C@@H](C)Oc3cccc(CN(C)Cc4ccoc4)c3)cc2c1C 11788609 JBIQVGKBRSSXLE-GOSISDBHSA-N 445.563 5.207 0 50 IKAA COC(=O)c1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4cccc(OC)c4)=NN32)cc1 12195649 CYLBXWUYJIMPGO-ISKFKSNPSA-N 448.906 5.378 0 50 IKAA COc1ccc(OC2CCN(C3CCCC3)CC2)c(C(=O)NCc2ccc(Cl)cc2)c1 12613034 MYMZJDPOTNJNMZ-UHFFFAOYSA-N 442.987 5.064 0 50 IKAA O=C(c1ccccn1)N(C1CC1)[C@H](Cc1ccccc1)C1CCN(Cc2ccsc2)CC1 14994022 VAIKAUDDBJSMPQ-AREMUKBSSA-N 445.632 5.271 0 50 IKAA O[C@H](C[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1)c1ccccc1 15771325 HIWACAWXLCCNCU-WJOKGBTCSA-N 428.555 6.709 0 50 IKAA Cc1[nH]nc(-c2ccc(OCc3ccc(F)cc3)cc2O)c1-c1c(F)cccc1Cl 16275857 SBHDVZZKNGSKEV-UHFFFAOYSA-N 426.850 6.268 0 50 IKAA CCn1c(SCc2c(F)cccc2Cl)nnc1[C@H](C)Oc1ccc(Cl)c(C)c1 19631332 HXQUSEKAWRELLX-ZDUSSCGKSA-N 440.371 6.485 0 50 IKAA Cc1nn(CC(=O)Nc2cccc(Cl)c2Cl)c2nc(C3CC3)cc(C(F)(F)F)c12 20605929 LWMQGFGZAWQIOP-UHFFFAOYSA-N 443.256 5.581 0 50 IKAA Fc1cccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccs2)N2N=CNC2=N3)c1 25783901 DULQRBLQAKSTLV-LEWJYISDSA-N 436.899 5.345 0 50 IKAA Cc1ccc(OC2=CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 95918152 HRBTTZXVGUZBIH-UHFFFAOYSA-N 433.542 6.854 0 50 IKAA Cc1nn(-c2ccccc2)c(O)c1[C@H]1Nc2ccccc2C(=O)N1c1ccccc1Cl 100288284 XSPRRCOZJOVUOX-QFIPXVFZSA-N 430.895 5.311 0 50 IKAA O=C1[C@H]2[C@@H](c3ccccc3)N[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)N[C@H]2c1ccccc1 102832900 ITTQAMYBEGYMAS-OHXZUYRXSA-N 444.578 5.960 0 50 IKAA CC(C)N(c1nc(Cl)c(C(=O)Nc2cccc(Br)c2)c(Cl)n1)C(C)C 170600400 LWYFIQAPANXWLC-UHFFFAOYSA-N 446.176 5.421 0 50 IKAA O=C(NC[C@@H](c1ccccc1Cl)c1c[nH]c2ccccc12)c1cc(-c2ccccc2)on1 1857798996 IVWCPXWAJYMJCO-FQEVSTJZSA-N 441.918 6.038 0 50 IKAA CCCOc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CCN(c2c(C)cccc2C)CC1 1875319361 ZAPQZVJPAPXFDN-UHFFFAOYSA-N 444.641 5.035 0 50 IKAA N[C@H](C(=O)Nc1ccc(-c2cc(C(F)(F)F)n[nH]2)cc1)c1ccc(-c2ccccc2)cc1 1875351912 NKIDTEAFDXEUMY-QFIPXVFZSA-N 436.437 5.401 0 50 IKAA Cc1c(Cc2ccccc2)c(=O)oc2cc3occ(-c4ccc(-c5ccccc5)cc4)c3cc12 2352435 MRTNZSKLISVURQ-UHFFFAOYSA-N 442.514 7.772 0 50 IKAA biogenic Oc1ccc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)cc1Cl 2821802 UBEWXGPHLXEUDC-OAQYLSRUSA-N 448.935 5.693 0 50 IKAA O=C(Nc1sc2c(c1C(=O)NCc1ccco1)CCCC2)c1ccc(Cl)cc1Cl 3000497 AQFCFHLIIJPYIN-UHFFFAOYSA-N 449.359 5.709 0 50 IKAA CCCCOc1ccc(NC(=O)COc2ccccc2C(=O)Nc2cc(C)cc(C)c2)cc1 3003485 ABCMPRJBIWGOBC-UHFFFAOYSA-N 446.547 5.752 0 50 IKAA Cc1ccccc1-c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCCCCC2)o1 3642035 GZNSAMUSFNUHTB-UHFFFAOYSA-N 430.957 5.517 0 50 IKAA Cc1ccc2nc(-c3cc(NC(=S)NC(=O)/C=C/c4ccco4)ccc3Cl)oc2c1 15856565 SSIORMWJTZUYQZ-RMKNXTFCSA-N 437.908 5.576 0 50 IKAA C[C@@H](NC(=O)c1cccc(-c2cnc(-c3cc4ccccc4cn3)[nH]2)c1)c1ccc(F)cc1 49820749 SIBDJDZVNXVLEX-QGZVFWFLSA-N 436.490 5.922 0 50 IKAA COc1ccc(C[C@@H]2CCN2C(=O)c2cc3c(C)nn(-c4ccc(F)cc4)c3s2)cc1 1776003249 YMKHRTOKXPCRDE-IBGZPJMESA-N 435.524 5.000 0 50 IKAA C[C@H]1CC[C@@]2(C)[C@H](C1)C(=O)C[C@H]1[C@@H]3CC[C@@H]4[C@@H](CN5C[C@H](C)CC[C@H]5[C@@]4(C)O)[C@@H]3C[C@@H]12 1848443762 YSOKTNCRCPDOCA-JFKXOECVSA-N 427.673 5.162 0 50 IKAA CCOc1ccc(/C=C/C(=O)Nc2ccc(-n3cnc4ccccc43)cc2)cc1OCC 1875254828 UKCBJVDJKUGJQT-MHWRWJLKSA-N 427.504 5.475 0 50 IKAA O=C(CSCc1c(F)cccc1Cl)Nc1ccccc1C(=O)NCc1ccccc1 1062790 SWNXXDGGARGBHO-UHFFFAOYSA-N 442.943 5.281 0 50 IKAA COc1ccccc1-c1nnc(SCC(=O)c2ccc(Cl)cc2)n1-c1ccccc1 1077058 ZVFCCIGUPDSRHC-UHFFFAOYSA-N 435.936 5.571 0 50 IKAA Cc1c(C)c2c(c(C)c1O)CC[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2 1529439 GVJHHUAWPYXKBD-QLVXXPONSA-N 430.717 8.840 0 50 IKAA biogenic,in-man Cn1c(=O)c2c(n3c(SCc4ccccc4)nnc13)-c1ccccc1CC21CCCCC1 1825780 SGCKCKYYBNVHJR-UHFFFAOYSA-N 442.588 5.145 0 50 IKAA CCSc1nc2c(c(=O)n1CCc1ccccc1)C1(CCCCC1)Cc1ccccc1-2 2060628 WCCITAHSONXZCD-UHFFFAOYSA-N 430.617 6.023 0 50 IKAA Cc1cccc(OC(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)c1C 2079409 NEUXAFLWKIIKHY-UHFFFAOYSA-N 432.317 6.500 0 50 IKAA Cc1cc(C)cc(NC(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)c1 2736957 QRDODPVGAOWNML-UHFFFAOYSA-N 431.333 6.533 0 50 IKAA COC(=O)c1c(NC(=O)c2c(F)cccc2Cl)sc2c1CC[C@H](c1ccccc1)C2 2783219 VVQQFMBPQUONEV-AWEZNQCLSA-N 443.927 5.852 0 50 IKAA O=C(Nc1nnc(CSCc2cccc(Br)c2)s1)C1CCCCC1 2845139 GGGCDWHKKNEVOE-UHFFFAOYSA-N 426.405 5.253 0 50 IKAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(-c2nc3ccccc3o2)cc1 2845556 IYMYFELHROHBDT-CYBMUJFWSA-N 427.287 6.208 0 50 IKAA C[C@H](Sc1nc2ccc(Br)cc2c(=O)n1-c1ccccc1)c1ccccc1 2870102 HVZJEUXZBXJKKM-HNNXBMFYSA-N 437.362 6.002 0 50 IKAA COc1cc2c(-c3ccccc3)c(C)oc2cc1CNc1cc(-c2ccccc2)ccc1OC 2928734 FKUBJXBGLQZQBA-UHFFFAOYSA-N 449.550 7.705 0 50 IKAA COc1ccc(-c2nc(CN3CCC[C@H](COc4ccccc4F)C3)c(C)o2)cc1OC 12579978 OAQWLYPEOLKNIO-SFHVURJKSA-N 440.515 5.097 0 50 IKAA COc1cc(CN2Cc3cc(C)ccc3O[C@@H](c3ccsc3)C2)cc(OC)c1OC 14888708 QDJNMXUXILEZBS-HSZRJFAPSA-N 425.550 5.218 0 50 IKAA COc1cccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(F)cc4)=NN32)c1OC 25582570 PXEZZSDQPQEYKI-HYBUGGRVSA-N 438.886 5.739 0 50 IKAA CC(=O)N1N=C(c2c(O)nc3cc(C)ccc3c2-c2ccccc2)C[C@H]1c1cccc(F)c1 170620060 QUZYNFWWWOMOLZ-DEOSSOPVSA-N 439.490 5.753 0 50 IKAA FC(F)(F)c1cc(Cl)c2c(Br)nc(-c3c(Cl)cccc3Cl)n2c1 263639883 NBGHCJDVZDWQTN-UHFFFAOYSA-N 444.465 6.743 0 50 IKAA COc1ccc(Oc2cc(CNC(=O)[C@@H]3C[C@@H]3c3c(F)cccc3Cl)ccn2)cc1 303928580 ZPKMJLJVYWRZQN-ZWKOTPCHSA-N 426.875 5.095 0 50 IKAA COc1cc(OC)c2cc([C@H]3CC(c4ccccc4)=NN3C(=O)C(C)C)c(Cl)nc2c1 328597040 CSBYYNYAORIWDK-OAQYLSRUSA-N 437.927 5.239 0 50 IKAA Cc1onc(-c2ccccc2)c1-c1nnc(CN(CCc2ccccc2)c2ccccc2)o1 439951732 DXGWJZZOZBNZQL-UHFFFAOYSA-N 436.515 5.949 0 50 IKAA Cc1ccc(C(C)(C)C)cc1S(=O)(=O)NC(=O)C[C@H]1CCC(C)(C)c2ccccc21 1875343880 XPHDIMZTICMUGQ-GOSISDBHSA-N 427.610 5.343 0 50 IKAA Cc1cnn([C@H]2CCCc3ccccc32)c1NC(=O)c1cccn1[C@H](C)Cc1ccccc1 1875347499 WCQIQTLNIHKKHS-BWKNWUBXSA-N 438.575 5.975 0 50 IKAA O=C(Nc1ccc(Br)cc1)[C@H]1CC=CC[C@@H]1C(=O)Nc1ccccc1Cl 1050166 MCICCZJFQPMTAQ-HOTGVXAUSA-N 433.733 5.262 0 50 IKAA COc1c(Cl)cc(C(=O)Nc2ccc(-c3nc4cc(C)ccc4o3)cc2)cc1Cl 1208303 FTCJGVZKQXOARZ-UHFFFAOYSA-N 427.287 6.371 0 50 IKAA CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(Br)o3)c2)cc1 1216690 NDKGLIUAPBBCIF-UHFFFAOYSA-N 441.325 5.844 0 50 IKAA CCCCOc1cc2nn(-c3ccc4cc(-c5ccccc5)c(=O)oc4c3)nc2cc1C 2065224 JMSUKSPHFGUCQV-UHFFFAOYSA-N 425.488 5.681 0 50 IKAA O=C(NCc1ccc(CNC(=O)c2cccc3ccccc23)cc1)c1cccc2ccccc12 2085838 OFWPFTPENAYXMS-UHFFFAOYSA-N 444.534 5.853 0 50 IKAA CC[C@@H]1CCc2c(sc(NC(=O)c3cc4ccccc4oc3=O)c2C(=O)OC(C)C)C1 2091149 JQKYWXHCMNJKRB-CQSZACIVSA-N 439.533 5.187 0 50 IKAA Fc1ccccc1[C@@H]1C2=C(N=C3NC=NN31)c1cc(Cl)ccc1O[C@@H]2c1cccs1 2541782 FRNCNCJPTPYWKG-NHCUHLMSSA-N 436.899 5.345 0 50 IKAA O=C(CCC(=O)OCC(=O)c1ccc(C2CCCCC2)cc1)Nc1cccc2cccnc12 2751268 ZHFREZNYXWHCDL-UHFFFAOYSA-N 444.531 5.427 0 50 IKAA Cc1cc(CN(C)C2CCN(c3cccc(NC(=O)CCCc4ccccc4)c3)CC2)on1 11785788 IRAJAMXFFZBAOC-UHFFFAOYSA-N 446.595 5.045 0 50 IKAA COc1cccc(-c2ccccc2NC(=O)C2CCN(Cc3ccc(F)c(OC)c3)CC2)c1 12592420 JAXPMLAZMYRGSR-UHFFFAOYSA-N 448.538 5.361 0 50 IKAA Cc1c(Cl)cccc1NC(=S)Nc1ccn(Cc2ccc(Cl)c(Cl)c2)n1 13330366 NXQMUOBAQOMWKP-UHFFFAOYSA-N 425.772 6.009 0 50 IKAA Cc1nn(-c2ccc(C(=O)O)cc2)c2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)c12 20604391 PEFHAFPUFRGCHP-UHFFFAOYSA-N 431.801 5.766 0 50 IKAA Fc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2cccs2)cc1 25572840 JTIQCFQQNRVMPY-FXAWDEMLSA-N 429.314 5.892 0 50 IKAA COc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc5ccccc5c4)=NN32)cc1OC 25576851 GTXCIKPYPKUARR-UFHPHHKVSA-N 436.511 6.099 0 50 IKAA CC[C@](NC(=O)OCC1c2ccccc2-c2ccccc21)(C(=O)O)c1cccc(Cl)c1 226772727 YSCCJIQTSIWQQB-RUZDIDTESA-N 435.907 5.569 0 50 IKAA COc1ccc(C2=NN3[C@H](c4ccc(C)cc4)Oc4ccc(Cl)cc4[C@H]3C2)cc1OC 248086075 KTJAFMQHTUOKDH-BWKNWUBXSA-N 434.923 5.908 0 50 IKAA Cc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@]3(C)c2ccc(Br)cc2)cc1 248113906 UJBQHSAHUNFKMK-ISKFKSNPSA-N 433.349 6.174 0 50 IKAA COc1ccc([C@@H]2CC(=O)Nc3cccc4c3c2cn4Cc2ccccc2)c(OC)c1OC 263586921 ZQGZABHDDHKBGH-IBGZPJMESA-N 442.515 5.190 0 50 IKAA biogenic O=C1CC[C@H](c2c(-c3ccc(Cl)cc3Cl)[nH]c3ccccc23)N1Cc1ccccc1 334163605 YTIDPCQJBNNLKQ-JOCHJYFZSA-N 435.354 7.005 0 50 IKAA CC(=O)c1ccc(N2CC[C@H](NC(=O)C[C@@H]3CCC[C@@H]4CCCC[C@@H]43)C3(CCC3)C2)nc1 1875337262 VEYPXXSLFKXGSZ-WMIMKTLMSA-N 437.628 5.146 0 50 IKAA O=C(Nc1cc2c3c(c1)CCC(=O)N3CCC2)c1cc(-c2ccccc2)cc(Cl)c1O 1875337352 XMVUFRIPRVTPLG-UHFFFAOYSA-N 432.907 5.190 0 50 IKAA COc1cccc2cc(-c3csc(Nc4ccc(Br)cc4)n3)c(=O)oc12 659344 WAHDAADUJIESAW-UHFFFAOYSA-N 429.295 5.431 0 50 IKAA COC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)c1cc(OC)cc(OC)c1 679845 GDQLHFYGVUHHAC-UHFFFAOYSA-N 425.506 5.088 0 50 IKAA O=C(Nc1ccc2c(c1)OCO2)c1cc(-c2cccc(Br)c2)nc2ccccc12 1200404 KAODXHQWHWLVNZ-UHFFFAOYSA-N 447.288 5.645 0 50 IKAA Cc1ccc(NC(=O)c2cc(-c3ccc(C)s3)nc3ccccc23)c(Br)c1 2083790 VPLVOSCVECYPQU-UHFFFAOYSA-N 437.362 6.595 0 50 IKAA O=C(COc1ccc(Cl)cc1)Nc1ncc(Cc2cccc(Cl)c2Cl)s1 2669796 ZLTXDEWESWGMDS-UHFFFAOYSA-N 427.740 5.712 0 50 IKAA CCOc1ccc(NC(=O)[C@@H](C)Sc2nnc(Cc3cccc4ccccc34)n2C)cc1 2836683 TZFDDMCWIXUQJZ-QGZVFWFLSA-N 446.576 5.077 0 50 IKAA COc1ccc(Cl)cc1NC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O 3081014 BFKHTQMFKMGIGG-UHFFFAOYSA-N 443.497 5.913 0 50 IKAA CCCCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Cl)c(Cl)c3)N2C1=O 3127854 TYOQUHHAICNGLI-PZJWPPBQSA-N 442.346 5.553 0 50 IKAA Cc1nnc(-c2cccc(NC(=O)C3CCN(CC[C@@H](C)c4ccccc4)CC3)c2)s1 11816298 WOEPYVHBRBPVIV-GOSISDBHSA-N 434.609 5.358 0 50 IKAA O=C(/C=C/c1cccs1)NCCOc1ccc(CN2CCCC[C@@H]2c2cccnc2)cc1 11909263 KLIYXVZGIPOMHB-ZOGNMOHXSA-N 447.604 5.079 0 50 IKAA Cc1ccc(/C=C2\Sc3nnc(C(F)(F)Cl)n3N=C2c2ccc(F)cc2F)s1 13959428 JVOHQLDIYFFIRH-QPEQYQDCSA-N 444.866 5.614 0 50 IKAA COc1ccccc1/C=C/CN1CCc2cc(OC)c(OC)cc2[C@@H]1c1cccc(Cl)c1 16672200 HYCPQZQYKGCJMT-VBIRRTOMSA-N 449.978 6.027 0 50 IKAA COc1cc(-c2cccc(OC)c2OC)cc2c1OCCN(Cc1ccc(F)c(F)c1)C2 20256874 UIKCJHWGCKEPQN-UHFFFAOYSA-N 441.474 5.052 0 50 IKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)cc(Cl)c2OC32CCCCC2)cc1OC 25579191 RDUMNBJQPUAOQE-LJQANCHMSA-N 447.362 6.215 0 50 IKAA COc1ccc(-c2csc(N3N=C(c4cccs4)C[C@@H]3c3ccc(OC)cc3)n2)cc1 28065005 GBFPHMNTXVUHDI-JOCHJYFZSA-N 447.585 6.245 0 50 IKAA COc1cc(C(=O)c2coc3ccc(OC/C=C/c4ccccc4)cc23)cc(OC)c1OC 170622168 LULFDKVLWHLWPO-JXMROGBWSA-N 444.483 5.782 0 50 IKAA Fc1ccc([C@H]2Cn3nc(-c4nc(-c5cccc(C(F)(F)F)c5)no4)cc3CO2)cc1 263616559 JKWMLVCHBVTSGI-GOSISDBHSA-N 430.361 5.030 0 50 IKAA Cc1cc(C)n(-c2ccnc(NCc3ccc(OCCOc4ccc(Cl)cc4)cc3)n2)n1 1875351754 HKYZTKMCKGXMLH-UHFFFAOYSA-N 449.942 5.002 0 50 IKAA O=C(C[C@@H](O)c1ccccc1)N[C@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl 2325825434 PUBSIKRNQAFNHB-ZJSXRUAMSA-N 442.342 5.258 0 50 IKAA O=C(Nc1cccc2c1C(=O)N(c1ccccc1)C2=O)C(c1ccccc1)c1ccccc1 1149355 FXAUGUJUYUAKCT-UHFFFAOYSA-N 432.479 5.258 0 50 IKAA Cc1cc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3Cl)cc2)c(C)c1 1166605 GTYPTFMFWUKRRR-UHFFFAOYSA-N 428.941 5.318 0 50 IKAA CC(=O)C1=C(C)NC(SCC(=O)c2ccc(C)cc2)=C(C#N)[C@@H]1c1ccc(Cl)cc1 1198985 ZTUDRXUONGHYCU-QHCPKHFHSA-N 436.964 5.550 0 50 IKAA O=C(NC(=S)Nc1ccc2oc(-c3cccc(Cl)c3)nc2c1)c1ccc(F)cc1 2219942 YSWGDKRSXFQDEC-UHFFFAOYSA-N 425.872 5.414 0 50 IKAA Cc1cccc(-n2c(SCC(=O)N(c3ccccc3)C(C)C)nnc2-c2ccccc2)c1 2507721 HFQWDCZWEXXWOZ-UHFFFAOYSA-N 442.588 5.776 0 50 IKAA CC(=O)Nc1ccc(NC(=O)/C=C/c2ccc(-c3ccc(Br)cc3)o2)cc1 2698221 PIKOOFBVYZAEQR-ACCUITESSA-N 425.282 5.319 0 50 IKAA C[C@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)N1CCc2ccccc21 2799059 CPTCBJCKCGVDGJ-AWEZNQCLSA-N 429.467 5.232 0 50 IKAA Cc1oc2cc(COC(=O)c3ccc(Cl)s3)ccc2c(=O)c1-c1ccccc1Cl 2871985 WCJSTHMJPQPYQT-UHFFFAOYSA-N 445.323 6.494 0 50 IKAA COc1cc(C(=O)Nc2ccc(Cl)c(Cl)c2)ccc1OCc1ccc(Cl)cc1 2981890 ZCPGNPPQLHZDKU-UHFFFAOYSA-N 436.722 6.487 0 50 IKAA CC(C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccccc4F)cc3)nc2c1 2986514 QAHUVRLXUSYMCQ-UHFFFAOYSA-N 433.508 5.884 0 50 IKAA O=C(NC12CC3CC(CC(C3)C1)C2)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccccc1)N2 8444764 UANNKVWIAGLVDX-IEVJBBGNSA-N 444.501 5.242 0 50 IKAA COc1cccc(-c2ccccc2NC(=O)C2CCN(Cc3cccc(SC)c3)CC2)c1 12194689 ZBHRWMMASQMENU-UHFFFAOYSA-N 446.616 5.935 0 50 IKAA CCc1ccc(CN2CC[C@H]3[C@H](CCC(=O)N3Cc3ccc(C(F)(F)F)cc3)C2)cc1 12282621 HLJYSLOBYVVGNC-GGAORHGYSA-N 430.514 5.281 0 50 IKAA CC(=O)c1cc(CN(CC2CCN(Cc3ccccc3C)CC2)C[C@@H]2CCCO2)cs1 12583037 IAPZJIILFPEKBP-VWLOTQADSA-N 440.653 5.152 0 50 IKAA CCC(C)(C)C(=O)[C@@H]1[C@@](C)(c2ccccc2)CC(c2ccccc2)=C[C@@]1(O)C(C)(C)CC 13510306 JYXYBEIHSGHFQN-RKJPZGCHSA-N 432.648 7.220 0 50 IKAA COc1ccc(C(=O)[C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(F)cc4)=NN23)cc1 19878862 PMKFDJRFFOJJQT-QPPBQGQZSA-N 436.870 5.240 0 50 IKAA Oc1ccc(C2(c3ccc(O)c(C4CCCCC4)c3)CCCCC2)cc1C1CCCCC1 44069212 DNCLEPRFPJLBTQ-UHFFFAOYSA-N 432.648 8.443 0 50 IKAA in-vitro CCn1c2ccccc2c2cc(CN3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21 55543306 IWEJVXMXQIBUHL-UHFFFAOYSA-N 437.509 6.155 0 50 IKAA C[Si](C)(CC[C@@H]1C[C@H]2C=C[C@H]1C2)c1ccc([Si](C)(C)CC[C@H]2C[C@H]3C=C[C@H]2C3)cc1 170156333 QALLAEJZRWYAHS-CVIYXSBDSA-N 434.816 6.722 0 50 IKAA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@H](C(=O)O)[C@](C)(CC(=O)O)[C@@H]3CC[C@@]21C 257350730 ZSRBLQKLRBWBML-UVWNPXIASA-N 430.629 6.425 0 50 IKAA COc1ccccc1N1CC[C@@H](Nc2cccc(-c3ccc(Br)cc3)c2)C1=O 2325828246 BTNOTVQWPMMRSI-HXUWFJFHSA-N 437.337 5.342 0 50 IKAA C[C@@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)N1CCc2ccccc21 646584 CPTCBJCKCGVDGJ-CQSZACIVSA-N 429.467 5.232 0 50 IKAA COCc1cc(C)nc2sc3c(=O)n(Cc4ccccc4)c(-c4ccccc4)nc3c12 1429284 YCHXOOUKNQXRQO-UHFFFAOYSA-N 427.529 5.176 0 50 IKAA Cc1ccc(-c2csc(NC(=O)c3sc4cc(Cl)ccc4c3Cl)n2)c(C)c1 2108749 BJKPBELVVBTHNY-UHFFFAOYSA-N 433.385 7.201 0 50 IKAA CCCCc1ccc(-c2csc(-c3cc4cc(Br)ccc4oc3=O)n2)cc1 2297452 SVKBFTBTRNQELN-UHFFFAOYSA-N 440.362 6.689 0 50 IKAA CCCCOc1ccc(NC(=S)N2CCn3c4c(c5cc(C)ccc53)CCC[C@@H]42)cc1 2497416 DASXHPSFAWBMEU-DEOSSOPVSA-N 433.621 6.219 0 50 IKAA COc1ccc(OC)c(-c2cc(C(=O)N[C@@H](C)c3cc(C)ccc3C)c3ccccc3n2)c1 2770042 PDNDQFLGCNCLKG-IBGZPJMESA-N 440.543 6.027 0 50 IKAA O=C(COc1ccc2ccccc2c1)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1 2982159 LGYRCSPDBLUOER-UHFFFAOYSA-N 428.875 6.319 0 50 IKAA COc1cccc(CNC(=O)CC[C@@H]2CCCN(Cc3[nH]c4c(C)cccc4c3C)C2)c1 11957067 IUYUCVCFLXPBGA-NRFANRHFSA-N 433.596 5.102 0 50 IKAA CN(Cc1ccccc1)c1ccn(-c2nc(-c3ccccc3)oc2-c2ccccc2)c(=O)n1 15225609 PMKAWAMYYRJBQF-UHFFFAOYSA-N 434.499 5.191 0 50 IKAA biogenic CCOc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccccc4F)nc3c2)c1 15822923 FLRSGPAVZOASSZ-UHFFFAOYSA-N 435.480 5.159 0 50 IKAA O=S(=O)(Nc1cnn(Cc2cccc3ccccc23)c1)c1cc(Cl)ccc1Cl 17097824 DRNPOVSZVPDUCS-UHFFFAOYSA-N 432.332 5.192 0 50 IKAA O=C(O)Cc1ccccc1Sc1cccc(OCc2ccc3cc(Cl)ccc3n2)c1 38210409 UXWBKJAGJJQWRS-UHFFFAOYSA-N 435.932 6.246 0 50 IKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C(C)(C)C(=O)C(C)(C)C[C@]4(C)[C@@H]3CC[C@]12C 43758319 FJMOGZOGGOQQDM-MXXYQZSJSA-N 440.756 8.869 0 50 IKAA CCOC(=O)Nc1csc(CCCOCc2ccccc2)c1NC(=O)c1ccccc1 71767007 OBDOONAFYVHXIA-UHFFFAOYSA-N 438.549 5.718 0 50 IKAA C[C@@H]1CCc2cc(F)ccc2N1C(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccco1)N2 226484814 XYAHVIMQWBBBKK-YFROIQMUSA-N 448.420 5.257 0 50 IKAA CC(=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 253501679 XUGISPSHIFXEHZ-MQCGGNAFSA-N 428.701 7.960 0 50 IKAA COC(=O)c1c(C)oc2cc(Br)c(OCc3ccc(Cl)c(Cl)c3)cc12 947169 QCQSSVLEOGODKL-UHFFFAOYSA-N 444.108 6.176 0 50 IKAA biogenic O=C(COC(=O)c1cc(-c2ccccc2)nc2ccc(Br)cc12)c1ccccc1 990938 ZXULPBLSVJIGKZ-UHFFFAOYSA-N 446.300 5.704 0 50 IKAA COc1ccc(-c2nnc(SCc3c(F)cccc3F)n2-c2ccccc2)cc1OC 1094724 WRNAHCKXMHGWEN-UHFFFAOYSA-N 439.487 5.522 0 50 IKAA COc1ccc(OCC(=O)N2c3ccccc3-c3c(ssc3=S)C2(C)C)cc1 1107329 MFKWEFNLQIORIP-UHFFFAOYSA-N 429.588 5.875 0 50 IKAA CCc1cc(C(=O)OC)c(NC(=S)Nc2ccccc2Sc2ccccc2)s1 1122034 MDVBMMXOQNKJAQ-UHFFFAOYSA-N 428.604 6.057 0 50 IKAA CCN(CC)C(=O)COc1ccc(-c2nnc(NC3CCCCC3)c3ccccc23)cc1 1295537 RGHNFRRXDWSOST-UHFFFAOYSA-N 432.568 5.289 0 50 IKAA CC(C)c1ccccc1NC(=S)NC(=O)c1ccc(-c2cccc(Cl)c2Cl)o1 1837890 XYGLEXVQVQXVEM-UHFFFAOYSA-N 433.360 6.504 0 50 IKAA C[C@H](NC(=O)c1ccn(COc2ccc(C(C)(C)C)cc2)n1)c1cccc(-n2cccc2)c1 2805346 KYWVLSYUFPBCMV-FQEVSTJZSA-N 442.563 5.499 0 50 IKAA CC12CN(C(=O)c3ccccc3Cl)CC(C)(CN(C(=O)c3ccccc3Cl)C1)C2 2847254 VRSSOIPMNUVLKC-UHFFFAOYSA-N 431.363 5.008 0 50 IKAA CC[C@H](C)c1ccc(OCCOc2ccc(Cl)cc2/C=C2\SC(=O)NC2=O)cc1 2977854 PFSLHIQZLGPIIG-DABDWFRDSA-N 431.941 5.635 0 50 IKAA COc1ccc2nc(NC(=O)c3cc(-c4ccccn4)nc4ccc(Cl)cc34)sc2c1 6427020 QBMKJJOTXNFLHY-UHFFFAOYSA-N 446.919 5.821 0 50 IKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2cccc(Cl)c2)cc1 6924981 HCPSIQYAGJBZPL-JTHBVZDNSA-N 425.315 6.244 0 50 IKAA CCOc1ccc(NC(=O)CCc2c(C)nc3c(c(C)nn3-c3ccccc3)c2C)cc1 8611387 MBDPWVZYZMTQEZ-UHFFFAOYSA-N 428.536 5.316 0 50 IKAA COc1ccc(NC(=O)CSc2ccc3c4c(cccc24)C(=O)c2ccccc2-3)cc1 8687334 DHGLAYBCLKFLFD-UHFFFAOYSA-N 425.509 5.791 0 50 IKAA CCn1c(CC23CC4CC(CC(C4)C2)C3)nnc1SCC(=O)Nc1ccc(C)c(C)c1 17102728 KUMNFEWPVPLKSE-UHFFFAOYSA-N 438.641 5.405 0 50 IKAA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CCCC(=O)O)c2C(=O)NC2CCCCC2)C1 19648082 YTKOCTVSDSDSQM-OAHLLOKOSA-N 448.629 5.155 0 50 IKAA Clc1ccccc1[C@@H]1Oc2ccccc2[C@@H]2CC(c3ccc(Br)cc3)=NN21 19924578 QXXFLKRMBGUMJP-UNMCSNQZSA-N 439.740 6.345 0 50 IKAA Cc1ccc(NC(=O)c2ccc(CSc3ccccc3)o2)cc1N1CC[C@@H](N(C)C)C1 170596028 SHFYQHHOVIFPMG-HXUWFJFHSA-N 435.593 5.273 0 50 IKAA CC(=O)N1N=C(c2ccco2)C[C@@H]1c1cn(-c2ccccc2)nc1-c1cccc(Cl)c1 170618380 GWIGLEUOKWEFLX-JOCHJYFZSA-N 430.895 5.483 0 50 IKAA CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4=C(c4ccccc4)c4ccccc4)[C@H]3C2=O)cc1 225349192 MRUOIWLNCJRXQQ-KBJUPQRZSA-N 445.518 5.313 0 50 IKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H](CC=C3[C@H]2CC[C@]2(C)[C@H]3CC[C@@H]2[C@H](C)CC[C@H](C)C(C)C)C1 257349587 PDHBBLKLYCTOIR-QPEGVHSTSA-N 442.728 8.206 0 50 IKAA C[C@H](C(=O)O)N(Cc1ccccc1Cl)C(=O)OCC1c2ccccc2-c2ccccc21 309575254 JBPMVBSMHUCZHU-MRXNPFEDSA-N 435.907 5.564 0 50 IKAA O=C1CC[C@@H](c2c(-c3ccc(Cl)cc3Cl)[nH]c3ccccc23)N1Cc1ccccc1 334163606 YTIDPCQJBNNLKQ-QFIPXVFZSA-N 435.354 7.005 0 50 IKAA Cc1ccc(C)c(-c2cc(C(=O)N3CCN(c4ccccc4F)CC3)c3ccccc3n2)c1 681843 JWECDMVLLMXCGD-UHFFFAOYSA-N 439.534 5.620 0 50 IKAA COc1ccccc1C(=O)NC(=S)Nc1ccc(-c2nc3cc(C)cc(C)c3o2)cc1 724533 JEERXTXZBREBTG-UHFFFAOYSA-N 431.517 5.247 0 50 IKAA Cc1cc2ncn(C[C@@H](O)COc3ccc4cc(Br)ccc4c3)c2cc1C 1111348 JUPNWGYYXTZJLF-LJQANCHMSA-N 425.326 5.009 0 50 IKAA Cc1ccc(-c2noc(CSc3nnc(-c4cccs4)n3-c3ccccc3)n2)cc1 1113010 IPYJDXYRXKMARA-UHFFFAOYSA-N 431.546 5.647 0 50 IKAA CC[C@@H](Sc1nnc2c3ccccc3n(C(C)C)c2n1)C(=O)N[C@@H](C)c1ccccc1 1131118 WYIJZAXDZVKRLO-OXJNMPFZSA-N 433.581 5.309 0 50 IKAA CCOc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccccc4C)ccc3o2)cc1 1170075 ZCPFWSNGQVJDBR-UHFFFAOYSA-N 431.517 5.329 0 50 IKAA CCOc1ccc(NC(=S)NC(=O)c2cccc3c(Br)cccc23)cc1 1180754 ZMIKNQKJUFXHRI-UHFFFAOYSA-N 429.339 5.128 0 50 IKAA COc1ccc([C@@H](CNC(=O)c2cccc(C(F)(F)F)c2)Cc2ccccc2)cc1OC 1428805 DGGJSYPMCVOZSZ-HXUWFJFHSA-N 443.465 5.479 0 50 IKAA COCCOC(=O)c1c(NC(=O)c2ccc(-c3ccccc3)cc2)sc2c1CCCC2 2091250 XUNCTFLUFMCYTN-UHFFFAOYSA-N 435.545 5.349 0 50 IKAA CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3cc(OC)cc(OC)c3)c2C(=O)OC)C1 2729136 CAFDWOJRZLBJBF-HNNXBMFYSA-N 445.581 5.345 0 50 IKAA CCn1c(SCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)nnc1-c1ccccc1 2847208 UTFVXGVAURQZFD-UHFFFAOYSA-N 435.578 5.128 0 50 IKAA CC[n+]1c(/C=C/C=C/C=C/N(C(C)=O)c2ccccc2)sc2ccc3ccccc3c21 2895874 QZRIXAZKDYBBCB-UHFFFAOYSA-N 425.577 6.498 0 50 IKAA O=C(Nc1cc(Cl)c(Cl)cc1Cl)C1CCN(C(=O)Cc2ccccc2)CC1 3003947 QPZZHVSGFYOYFM-UHFFFAOYSA-N 425.743 5.067 0 50 IKAA OC(c1ccccc1)(c1ccccc1)c1ccccc1C(O)(c1ccccc1)c1ccccc1 4100304 WHGWEBLOALILMM-UHFFFAOYSA-N 442.558 6.255 0 50 IKAA Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(F)cc2)cc1 8426623 VKTHWCUSUZHQKJ-JTHBVZDNSA-N 437.312 6.139 0 50 IKAA COc1ccc(CN(C(=O)c2ccc(F)cc2)C2CCCC2)cc1OCc1cccs1 12039638 XSYURRCQYSPGDN-UHFFFAOYSA-N 439.552 6.060 0 50 IKAA CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(C)cc2nc1-c1cccc(C)c1 12077853 BDIJMIYEFRJSDK-UHFFFAOYSA-N 438.527 5.796 0 50 IKAA O=P(Nc1cccc(Cl)c1)(Oc1ccccc1Cl)Oc1ccccc1Cl 19913051 CYEAZHMKHQKAIC-UHFFFAOYSA-N 428.639 7.325 0 50 IKAA Cc1nn(Cc2ccccc2Cl)c2nc(-c3cccc4ccccc34)cc(C(F)F)c12 20615396 DKKIFKVUIZKEOW-UHFFFAOYSA-N 433.889 7.199 0 50 IKAA Cc1nc(O)cc(-c2ccc(NC(=O)N3C[C@H](c4ccccc4)[C@H]4CCCC[C@@H]43)cc2)n1 485994667 SKCRYVGOFNCEKH-AKFKNWHVSA-N 428.536 5.348 0 50 IKAA Cc1nccn1C[C@H]1CCCN(Cc2cccc(OCc3c(F)cccc3Cl)c2)C1 826621824 NCHRVTUQOIITEZ-FQEVSTJZSA-N 427.951 5.475 0 50 IKAA CN(Cc1ccccn1)c1nnc(-c2ccc3ccccc3c2)n1Cc1cccc(Cl)c1 1875299966 DRSVWQNHLQTMBZ-UHFFFAOYSA-N 439.950 5.831 0 50 IKAA CCc1oc2ccccc2c1/C=C/C(=O)N(Cc1ccc2[nH]ccc2c1)Cc1cccs1 2325873563 LKZIMMLTVSJVAE-ZRDIBKRKSA-N 440.568 6.780 0 50 IKAA O=C(Nc1ccc(Cl)cc1-c1nc2ccccc2s1)c1ccc(Br)o1 679715 AVMPZTZLFRSXAD-UHFFFAOYSA-N 433.714 6.225 0 50 IKAA COc1cc(NC(=O)c2ccccc2)c(Cl)cc1NC(=O)c1cc2ccccc2cc1O 704446 FKTXRSIHTOXMOZ-UHFFFAOYSA-N 446.890 5.712 0 50 IKAA O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Cl)c(Cl)c1)N2)N1CCCCC1 866826 XWUVHEDWUZMMRZ-ZBFHGGJFSA-N 447.288 5.476 0 50 IKAA Cc1cc(Cl)ccc1NC(=O)Cn1cnc2sc(C)c(-c3ccc(F)cc3)c2c1=O 948004 WWNHAJJJCICZRP-UHFFFAOYSA-N 441.915 5.173 0 50 IKAA Cc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)c1 1162236 JCURBAYMCWUULG-UHFFFAOYSA-N 435.936 5.078 0 50 IKAA Cc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccs2)N2NC=NC2=N3)cc1 2252977 HVIDBYNCYALGIW-VXKWHMMOSA-N 432.936 5.514 0 50 IKAA CCOC(=O)CCc1c(C)c2cc(Cl)c(OC/C=C/c3ccccc3)cc2oc1=O 2395635 RLCAUOLUBPPBPI-JXMROGBWSA-N 426.896 5.343 0 50 IKAA CC(C)(C)c1ccc(-n2c(-c3ccc(Br)cc3)c[n+]3c2SCCC3)cc1 2546589 NOERQZFKPKSLLT-UHFFFAOYSA-N 428.419 5.988 0 50 IKAA O=C(COc1ccc(Br)cc1Cl)Nc1ccc(Cl)cc1C(F)(F)F 2845919 UVZNHTZZDYLSMS-UHFFFAOYSA-N 443.046 5.792 0 50 IKAA CCn1c(/C=C(/OC(=O)c2ccc(Cl)cc2)c2ccc(Cl)cc2)nc2ccccc21 3876438 JGQAVFRMWTZCRH-PXLXIMEGSA-N 437.326 6.718 0 50 IKAA CCCc1sc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1Br 5946877 AWAHFMDCRGMJQB-UHFFFAOYSA-N 427.795 5.079 0 50 IKAA CCC(=O)N(CC[C@@H](c1ccc(F)cc1)[C@H]1CCOC(C)(C)C1)Cc1ccc(OC)cc1 10013444 HKHWZECEUFOPFX-DHLKQENFSA-N 441.587 5.952 0 50 IKAA COc1cc(Cl)cc(CN[C@H]2CCCc3c2cnn3-c2cc(C)cc(C)c2)c1OC 12431673 RISWUGNNSZNSCL-NRFANRHFSA-N 425.960 5.327 0 50 IKAA COc1ccc(NC(=O)c2ccc(NC(=O)C3(c4ccccc4)CCCC3)cc2)c(OC)c1 16319873 DNFUKKHCOWLSFC-UHFFFAOYSA-N 444.531 5.407 0 50 IKAA O=C(CSc1nn(-c2ccccc2)c(=S)s1)Nc1nc(-c2ccccc2)cs1 17160832 AEGDOAXMSCIEDJ-UHFFFAOYSA-N 442.616 5.518 0 50 IKAA Cc1cc(NC(=O)c2c(-c3c(F)cccc3Cl)noc2C)ccc1OC1CCOCC1 170634344 QLYOOQSBFSXCQB-UHFFFAOYSA-N 444.890 5.561 0 50 IKAA CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(C(C)(C)C)cc2)cc1 239284763 BZXMTIAOAFOSFL-BDYUSTAISA-N 426.560 6.625 0 50 IKAA C[C@@H](NC[C@H](c1ccccc1)c1c[nH]c2ccccc12)C(=O)Nc1ccc2ccccc2c1 1875253628 GXWASSYFSYIEFC-FQRUVTKNSA-N 433.555 6.070 0 50 IKAA C[C@H](c1ccc(-n2cnc3ccccc32)cc1)N(C)C[C@H](O)Cc1ccc2ccccc2c1 2325878947 BSMCIIKRTRUCRT-JIPXPUAJSA-N 435.571 5.775 0 50 IKAA COc1ccc(NC(=O)[C@H](C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c(C)c1 901200 CEVACBFGWWMVJA-AWEZNQCLSA-N 447.482 5.599 0 50 IKAA CCC(C)(C)c1ccc(OC[C@@H](O)Cn2c(CO)nc3ccccc32)c(C(C)(C)CC)c1 938380 HZTIHNISDNNIQF-FQEVSTJZSA-N 438.612 5.344 0 50 IKAA CC(C)(C)c1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3cccc(F)c3)c3ccccc32)cc1 1132022 LNIYVFXMSTYNKM-MHZLTWQESA-N 431.507 5.131 0 50 IKAA Cc1ccc(C(=O)N[C@@H](NC(=S)Nc2cc(C)ccc2C)C(Cl)(Cl)Cl)cc1 1232107 GXNMOXXFEVZQDY-KRWDZBQOSA-N 444.815 5.025 0 50 IKAA CCCCc1ccc(-c2cc(C(=O)OCC(=O)c3ccccc3)c3cc(C)ccc3n2)cc1 2079085 HLBQIYFDLGMYPC-UHFFFAOYSA-N 437.539 6.593 0 50 IKAA Cc1cc(CSc2ccccc2)ccc1NC(=O)COc1ccc(Cl)cc1Cl 2085265 MQPGQGXJXOTFBV-UHFFFAOYSA-N 432.372 6.612 0 50 IKAA Cc1ccc(-c2cn3c(n2)sc2cc(C(=O)N[C@H]4CCCc5ccccc54)ccc23)cc1 8588616 IFYIOCKACUFHCS-QFIPXVFZSA-N 437.568 6.332 0 50 IKAA O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1c1nc(-c2ccccc2)cs1 8691547 IKDRWQHOOLNCFI-MXXWWZHRSA-N 434.520 5.207 0 50 IKAA aggregator Nc1c(C(=O)Nc2ccc(F)cc2)sc2nc3c(c(-c4cccs4)c12)CCCCC3 8997578 UECYFSURCKYFNT-UHFFFAOYSA-N 437.565 6.267 0 50 IKAA Cc1cc(=O)c(C(=O)NC(C)C)c2n1-c1ccc(Cl)cc1S[C@H](c1cccs1)C2 12279574 OFXQDGNTYSVIHJ-FQEVSTJZSA-N 445.009 5.389 0 50 IKAA CSCc1ccc(C(=O)N2CCC[C@@H](C(=O)c3ccc(Oc4ccccc4)cc3)C2)o1 12299948 OBQIWFVGZKKBGU-LJQANCHMSA-N 435.545 5.670 0 50 IKAA Cc1c([C@H](C)NCc2cnn(-c3ccc(F)cc3)c2)cnn1-c1cccc2ccccc12 14971518 SABZAWKXYNWEKX-SFHVURJKSA-N 425.511 5.510 0 50 IKAA Cc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(C(=O)[C@H]3CC=CCC3)CC2)c1 14992352 BMADPUCVZFCHOC-QHCPKHFHSA-N 438.575 5.576 0 50 IKAA CCOc1cc(/C=C2\SC(=O)NC2=O)cc(Cl)c1OCCOc1cc(C)cc(C)c1 15800509 WKTSAJPYPNTISV-UNOMPAQXSA-N 447.940 5.137 0 50 IKAA CC(C)N1CCC2(CC1)Oc1ccc(Cl)cc1[C@@H]1CC(c3ccc(Cl)cc3)=NN12 25762615 KXAAKWTUJRULDI-NRFANRHFSA-N 430.379 5.737 0 50 IKAA CC1=C[C@H](C)[C@@]2(COC(=O)Nc3ccccc3)CO[C@H](c3ccc4c(c3)OCO4)[C@H]1[C@@H]2C 105411695 HXADOUZMDIXEOH-CQOSLTOGSA-N 435.520 5.570 0 50 IKAA O=C(Nc1cccc(C2SCCS2)c1)NC1(c2ccc(Cl)cc2)CCOCC1 170622867 QBKBHCBPSMVYAU-UHFFFAOYSA-N 435.014 5.646 0 50 IKAA O=C1c2ccccc2[C@]2(O)[C@@H]1[C@H](c1ccccc1)[C@H](c1ccccc1)[C@]2(O)c1ccccc1 248069057 XIHNGQBYDVKORK-BTLFQFMLSA-N 432.519 5.156 0 50 IKAA CC(=O)O[C@@H]1CC[C@]2(C)C(=CC=C3[C@@H]2CC[C@]2(C)[C@@H]3CC[C@@H]2[C@H](C)CC[C@@H](C)C(C)C)C1 257349443 OEQXNFVIQLJFHG-RXTPPGAOSA-N 440.712 8.126 0 50 IKAA O=C1C[C@H](c2ccc(OC(F)(F)F)cc2)c2cn(Cc3ccccc3)c3cccc(c23)N1 263587968 NQZVQDCUEBZEFS-LJQANCHMSA-N 436.433 6.062 0 50 IKAA COc1ccsc1-c1nc(-c2ccc(N(C)C)cc2F)nn1-c1ccc2nc(C)[nH]c2c1 1875347680 CFICICDFCAMVJD-UHFFFAOYSA-N 448.527 5.061 0 50 IKAA CCOc1cc(C(=O)N[C@H](CC)C(C)(C)C)cc(Br)c1OCCC(C)C 1875357361 DFYUNNPYFUSVKG-GOSISDBHSA-N 428.411 5.827 0 50 IKAA Cc1cccc(COc2cccc(C(=O)Nc3cccc([C@@H](C)N4CCOCC4)c3)c2)c1 1875357503 JSUYRUJJSPHWKA-OAQYLSRUSA-N 430.548 5.220 0 50 IKAA O=C(c1ccccc1NCCC1=CCCCC1)N1CCC(Oc2ccc(Cl)cc2)CC1 2325822960 ZFKGRCRQFJIGAN-UHFFFAOYSA-N 438.999 6.326 0 50 IKAA CC(C)(C)C(=O)Nc1ccc(-c2ccnc(-c3ccc(NC(=O)C(C)(C)C)cc3)n2)cc1 819820 IVZQMPYXEFRNFA-UHFFFAOYSA-N 430.552 5.780 0 50 IKAA Cn1c2ccccc2c2cc(/C=C(/NC(=O)c3ccccc3)C(=O)Nc3ccccc3)ccc21 823109 OAVGFQUXZCKVQW-NCELDCMTSA-N 445.522 5.741 0 50 IKAA COc1c(Cl)cc(C(=O)Nc2nnc(SCc3ccccc3)s2)cc1Cl 1118978 AOCXNEROVVJYPJ-UHFFFAOYSA-N 426.350 5.398 0 50 IKAA O=C(/C=C/c1ccco1)Nc1ccc(Cc2ccc(NC(=O)/C=C/c3ccco3)cc2)cc1 1156882 JSLIZSAFTFALQK-WXUKJITCSA-N 438.483 5.767 0 50 IKAA CCc1ccc(-c2csc3ncn(Cc4cccc(Br)c4)c(=O)c23)cc1 1781938 LKGCYYAXBJCKHY-UHFFFAOYSA-N 425.351 5.498 0 50 IKAA CCCCCCc1cc2c3c(c(=O)oc2cc1OCc1ccc(C(=O)OC)cc1)CCC3 1799428 WUCNZFRISIUFQT-UHFFFAOYSA-N 434.532 5.770 0 50 IKAA Cc1cccc(Cc2cc(C)cc(C)c2S(=O)(=O)Cc2cc(Cl)cc(Cl)c2O)c1 2172917 PRIJRNJBUXOOGV-UHFFFAOYSA-N 449.399 6.189 0 50 IKAA O[C@@H](CNc1cccc2ccccc12)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 2305971 BHHYVEROOBDYIB-IBGZPJMESA-N 435.354 6.728 0 50 IKAA O=C(COC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)c1ccc2c(c1)OCCO2 2351962 NNBTUZPXORFJMZ-UHFFFAOYSA-N 442.389 5.183 0 50 IKAA O=C(NCc1cc2cc(Cl)ccc2[nH]1)c1ccc(COc2cc(Cl)ccc2Cl)o1 2760718 VWQAYUVURNMDBZ-UHFFFAOYSA-N 449.721 6.230 0 50 IKAA CCc1nnc2sc(-c3ccc(C)c(NC(=O)c4ccc(OCC(C)C)cc4)c3)nn12 10059506 IHPKNROLMQMJBQ-UHFFFAOYSA-N 435.553 5.011 0 50 IKAA Fc1ccccc1[C@H]1CC(c2ccc(Cl)cc2)=NN1c1cccc(Br)c1 15636039 VESFJQSCUIANLK-OAQYLSRUSA-N 429.720 6.597 0 50 IKAA Cc1ccc(OC(=O)/C(=C/c2nc3ccccc3n2-c2ccccc2)c2ccc(C)cc2)cc1 16675622 YZEFXSYTQSMOAG-LHLOQNFPSA-N 444.534 6.789 0 50 IKAA Cc1cc(Cl)ccc1OCC(=O)Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1 22238466 JAEIKXOWISSSIN-UHFFFAOYSA-N 429.303 5.572 0 50 IKAA CCOCN(C(=O)CSc1nnc(-c2ccc(Cl)cc2)o1)c1c(C)cccc1CC 170598591 HTPYXKVPBHMKGT-UHFFFAOYSA-N 445.972 5.380 0 50 IKAA 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)C(C)(C)C 239347166 MFXRPKFYWKDYMI-LRXBQIHJSA-N 444.637 7.499 0 50 IKAA O=C(Nc1cc(Cl)ccc1Cl)N1[C@H](c2nc3ccccc3[nH]2)C[C@H]2CCCC[C@H]21 252507074 XJAUPAVSHOPCHG-GBLZOACLSA-N 429.351 6.407 0 50 IKAA Cc1nc(-c2ccccc2)sc1C(=O)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@H]21 299754397 JBYMGGHUFOKKPL-GPJHCHHRSA-N 433.621 5.154 0 50 IKAA biogenic Oc1cc(Cl)cc(-c2noc([C@@H]3CCCO[C@H]3c3ccc(Cl)cc3Cl)n2)c1 1875308648 QGWQGSMLPSZNRE-WBVHZDCISA-N 425.699 6.038 0 50 IKAA CC(C)CC(C)(C)C(=O)N1CCC[C@H](C2CN(c3nc(Cl)nc4c3C[C@H](C)CC4)C2)C1 1875337090 SUVIXINBJFJXGK-MSOLQXFVSA-N 447.067 5.002 0 50 IKAA CC(=O)CCc1oc2c(Br)cc(Br)cc2c1-c1ccc(C)o1 854330 HVQOWDYNARPRGH-UHFFFAOYSA-N 426.104 6.048 0 50 IKAA biogenic COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3ccccc3C)n2)cc1 1061541 OJTBEWAGDDSDPP-UHFFFAOYSA-N 433.455 5.210 0 50 IKAA COC(=O)c1ccc(NC(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1 1077969 UCHOLSDORJJECI-UHFFFAOYSA-N 443.528 5.261 0 50 IKAA COc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccccc4Cl)nc3c2)c1 1173033 WPLIJGODVHHMLJ-UHFFFAOYSA-N 437.908 5.284 0 50 IKAA Cc1ccc(Cl)cc1NC(=O)CSc1nnc(COc2ccc(C(C)C)cc2)o1 2835433 UFTYAQYWLPZOOM-UHFFFAOYSA-N 431.945 5.465 0 50 IKAA CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)NCCC1=CCCCC1 17096135 AMEDAKCFORYZKK-UHFFFAOYSA-N 428.623 5.693 0 50 IKAA CC(C)n1c(SCc2c(F)cccc2Cl)nnc1-c1csc2c1CC[C@H](C)C2 17099909 VOVZIEBTJCOLNE-ZDUSSCGKSA-N 436.021 6.797 0 50 IKAA Cc1cccc(C)c1NC(=O)CSc1nnc(-c2csc3c2CCCC3)n1C(C)C 19632522 FVDOKPMBCPBJOI-UHFFFAOYSA-N 440.638 5.814 0 50 IKAA CCC(=O)N(CC[C@]1(c2ccccc2)CCOC(C)(C)C1)c1ccc(OC)c(OC)c1 22135271 JQPDFXBPUNAHMP-SANMLTNESA-N 425.569 5.364 0 50 IKAA Cc1ccc([C@H]2C3=C(N=C4NC=NN42)c2ccccc2O[C@@H]3c2cccc(Cl)c2)cc1 25783701 GFGLNWAAFCFTFI-BJKOFHAPSA-N 426.907 5.453 0 50 IKAA O=C(c1ccccc1)c1oc2ccccc2c1-c1ccn2nc(-c3ccc(Cl)cc3)cc2n1 43573933 JLUVWIQGEWYEGB-UHFFFAOYSA-N 449.897 6.694 0 50 IKAA Cc1ccc(C(=C2[C@H]3C=C[C@H]2[C@@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]32)c2ccc(C)cc2)cc1 222355072 BGNXRDFIQQIMKJ-ZBVBGGFBSA-N 431.535 5.727 0 50 IKAA CCn1nc(C)c(/C=C2/C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)[C@H]2O)c1C 253534499 DGHNSOORNPGMCA-ACJNTHDASA-N 426.645 5.278 0 50 IKAA CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C(=O)CCC(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 257349341 NLTVGCSJCAMTNB-GONHYWAXSA-N 426.729 8.313 0 50 IKAA C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]34C[C@]3(CC[C@@H]3[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@H]12 257350061 ULWYRERWMYGJNF-UPSZBWEESA-N 426.729 7.859 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]2CC[C@@]2(C)[C@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@H]32)C1 257355825 CVXQLNHSKSSFSQ-VXEPYSAHSA-N 444.744 8.285 0 50 IKAA CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 257358466 UQUASIHTKWBCJH-NOZHXFJUSA-N 444.744 7.076 0 50 IKAA O=C(Nc1ccc(Oc2cccnc2)nc1)c1[nH]ccc1-c1c(Cl)cccc1Cl 328597486 HVMOZUOFOLWUMX-UHFFFAOYSA-N 425.275 5.823 0 50 IKAA Cc1nn(Cc2c(F)cccc2Cl)c(C)c1NC(=O)[C@@H](C)Oc1cccc(Cl)c1 656991 BGDOLOINAPOLPA-CQSZACIVSA-N 436.314 5.400 0 50 IKAA COc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)CSc1nnc(-c2ccc(C)cc2)o1 921880 XTWMSZMFOLXMFC-UHFFFAOYSA-N 435.549 5.374 0 50 IKAA Cc1cnc(NC(=O)c2cc(-c3ccccn3)nc3ccc(Br)cc23)s1 1073738 ZAWVQJPEKPXGIR-UHFFFAOYSA-N 425.311 5.077 0 50 IKAA O=C(Nc1ccc(Cl)cc1)c1ccc(F)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 1138682 YMWGTYFBXGFOCL-UHFFFAOYSA-N 439.295 5.186 0 50 IKAA Cc1cc(I)ccc1NC(=O)CCSc1ccc(Cl)cc1 1145107 BGVRZXDILWQDBN-UHFFFAOYSA-N 431.726 5.374 0 50 IKAA O=C(/C=C/c1ccccc1)N[C@@H](Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl 2672658 XFUZALQJZXNGQT-YXMGTMDOSA-N 438.569 5.931 0 50 IKAA Cc1cccc(NC(=O)c2cc(-c3cccc(Br)c3)nc3ccccc23)c1C 2737418 BUTPIOIQZAHKJB-UHFFFAOYSA-N 431.333 6.533 0 50 IKAA CCCOC(=O)c1c(NC(=O)CCCC(=O)O)sc2c1CCCCCCCCCC2 8454257 OOBLGBLOMPAVHM-UHFFFAOYSA-N 437.602 5.728 0 50 IKAA O=C(Nc1ccc(-c2nc3ccc(NC(=O)c4cccs4)cc3[nH]2)cc1)c1cccs1 8671257 ALZVAGBHXQHAIA-UHFFFAOYSA-N 444.541 5.858 0 50 IKAA aggregator,in-vivo Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1CN1CCCC[C@@H]1CCc1ccccn1 11822112 ZRODOPSSDNYMBX-GOSISDBHSA-N 439.943 5.414 0 50 IKAA COc1ccc(CN2CCC[C@H](c3[nH]ncc3-c3ccc(Cl)cc3)C2)c(OC)c1OC 12126283 ZSMYPPSJGIUZBJ-KRWDZBQOSA-N 441.959 5.136 0 50 IKAA Cc1ccccc1CN1CCC(CN(C[C@H]2CCCO2)C(=O)c2cc3ccccc3[nH]2)CC1 14972433 JPDAOKXKACRBSZ-RUZDIDTESA-N 445.607 5.010 0 50 IKAA Cc1ccc([C@H](C)CCN2CCC3(CC2)C[C@@H]3C(=O)NCc2ccccc2C(F)(F)F)o1 14983742 GXHOLLXHYSXJAY-DYESRHJHSA-N 448.529 5.519 0 50 IKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3C2CCCCC2)cc1OC 25579208 QKDUEKXZCOGSAB-GBXCKJPGSA-N 426.944 5.807 0 50 IKAA CC(C)c1ccc(OCC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1 55529238 RRIOLUDNDNWXTM-UHFFFAOYSA-N 443.591 5.150 0 50 IKAA CCCCCCn1c(=O)c(C(=O)Nc2nc3ccc(C)cc3s2)c(O)c2ccccc21 100658442 CWJICOKGPHNWGU-UHFFFAOYSA-N 435.549 5.458 0 50 IKAA c1ccc([Si](c2ccccc2)(c2ccccc2)C2c3ccccc3Cc3ccccc32)cc1 169817250 FLZXTOAFXBGASB-UHFFFAOYSA-N 438.646 5.432 0 50 IKAA O=C(C[C@@H](c1ccc(Cl)cc1)n1cccc1)N1CCC(O)(c2ccc(Cl)cc2)CC1 253402069 FZYHCSHDXOHXNY-QFIPXVFZSA-N 443.374 5.285 0 50 IKAA COC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C 253532896 FDKJNVMJOZNFQP-NACPSSFOSA-N 430.629 6.086 0 50 IKAA Cc1cc(C)cc(COc2cc(O)c3c(c2)C=CCCCC(=O)CCC[C@H](C)OC3=O)c1 254702231 SMJWSYHLFFZHQK-FQEVSTJZSA-N 436.548 6.070 0 50 IKAA biogenic C[C@@]1(Cc2ccccc2C(F)(F)F)CCCN1C(=O)Nc1cc(Cl)cc(Cl)c1 1875306185 WUHAYHYEVCLBDQ-IBGZPJMESA-N 431.285 6.641 0 50 IKAA O=C(O)c1cc2c(F)cccc2n1Cc1cc(Br)ccc1Br 1875388566 GYLRSNFHKZWFEU-UHFFFAOYSA-N 427.067 5.052 0 50 IKAA COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2ccccc2)c(Cl)c1Cl 2325817105 GWAMORAODVDTRJ-UHFFFAOYSA-N 442.751 6.123 0 50 IKAA CCOc1cc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc(OCC)c1OCC 847196 KLZYRQZBDHJXNT-UHFFFAOYSA-N 445.519 5.678 0 50 IKAA O=C1N(Cc2ccccc2)c2ccccc2[C@]12Oc1ccccc1[C@H]1CC(c3ccco3)=NN12 949666 DQEZCGWQXTUPQG-YWEHKCAJSA-N 447.494 5.223 0 50 IKAA CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)[C@@H]1COc2ccccc2O1 1151922 RJPYCHNHBPPMFW-SFHVURJKSA-N 443.908 5.024 0 50 IKAA CCc1c(C)sc(NC(=S)Nc2ccc(OC(F)F)c(Cl)c2)c1C(=O)OC 2858284 COMYDVCLKXEKAY-UHFFFAOYSA-N 434.917 5.469 0 50 IKAA CC[C@@]1(C)C[C@](CCNC(=O)c2ccc(OC(C)(C)C)cc2)(c2ccc(F)cc2)CCO1 9327351 RIBIQRJPMSFPRS-RRPNLBNLSA-N 441.587 6.040 0 50 IKAA O=C(/C=C/c1ccccc1)N1CCC(c2nc(-c3cccnc3)ncc2-c2ccccc2)CC1 11880255 IKCHLWSBILYRRQ-BUHFOSPRSA-N 446.554 5.625 0 50 IKAA C[C@@H](CNC(=O)c1ccc(-c2ccccc2)cc1)Oc1cccc(CN2CCSCC2)c1 12100319 HGIANZMUWDPQAF-NRFANRHFSA-N 446.616 5.100 0 50 IKAA Cc1ccn(CCC(=O)N(Cc2cccc(OCCc3cccs3)c2)C2CCCC2)n1 12149032 BMRWDEWAEBXOQC-UHFFFAOYSA-N 437.609 5.236 0 50 IKAA COc1ccc(CN(Cc2cccnc2)C(=O)c2ccc(-c3ccccc3)cc2)cc1OC 12149678 MHMYPVZHOFYRED-UHFFFAOYSA-N 438.527 5.608 0 50 IKAA O=C(c1ccc(F)cc1F)N(Cc1cccnc1)C[C@H]1CCCN(C2CCCCC2)C1 12191769 UUXMEVWGWXCADV-FQEVSTJZSA-N 427.539 5.047 0 50 IKAA CN(Cc1cc2cc(F)ccc2[nH]1)C(=O)c1csc2nc(-c3ccccc3Cl)cn12 12301037 VXTGHZBRRUYUJW-UHFFFAOYSA-N 438.915 5.609 0 50 IKAA CCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCN(Cc1ccccc1)C3 19758843 XGZDCBGAMNLKSW-UHFFFAOYSA-N 433.602 5.118 0 50 IKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H]([C@H](C)CCCC(C)C)CC[C@@H]4[C@@H]3CC[C@]2(O)C1 257358916 XGBHFLNWQIPOQW-UCKCZYQBSA-N 446.716 7.154 0 50 IKAA COc1ccc2cc(CNCCc3cccc(F)c3)c(-c3ccc(OC)c(OC)c3)nc2c1 299764752 DQEVEXLEJOAMIU-UHFFFAOYSA-N 446.522 5.399 0 50 IKAA CC(C)c1occ(C(F)(F)F)c1C(=O)N1CCCc2cc(Br)ccc2C1 1875346405 CRWACICVWUNAEK-UHFFFAOYSA-N 430.264 5.773 0 50 IKAA COc1ccccc1NC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccccc1Cl 751842 YDDKBXRHZVIVIM-UHFFFAOYSA-N 446.894 5.039 0 50 IKAA O=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1cc(Br)ccc1Cl 841463 BMGRKTJYEPPZHJ-UHFFFAOYSA-N 427.689 5.089 0 50 IKAA Cc1cccc(Oc2c(C(F)(F)F)oc3cc(OC(=O)c4ccco4)ccc3c2=O)c1 942766 XIHOKUMYZTUWNI-UHFFFAOYSA-N 430.334 5.725 0 50 IKAA CCOc1cc(C(=O)Nc2ccc(Br)cc2)ccc1OCc1ccccc1 1136843 JFKISDJZUAXMRP-UHFFFAOYSA-N 426.310 5.679 0 50 IKAA CSc1ccc([C@H]2Nc3ccc(Br)cc3-c3nnc(SC)nc3O2)cc1 1160436 PQOSKHCGCHJBCY-INIZCTEOSA-N 447.383 5.248 0 50 IKAA C[C@H]1C[C@@H](N(C(=O)C(F)(F)F)c2ccccc2)c2ccccc2N1C(=O)C(F)(F)F 1231047 KCPQVHRXMBHNNK-BLLLJJGKSA-N 430.348 5.011 0 50 IKAA Cc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3)nc3ccccc3c2=O)cc1 1474814 AYIVYBYTVLILBK-UHFFFAOYSA-N 435.936 5.078 0 50 IKAA Cc1ccc(C(=O)N[C@H](Nc2ccc(Cl)cc2Cl)C(Cl)(Cl)Cl)cc1 2566808 JVZJLYDDXNOJFE-HNNXBMFYSA-N 426.558 5.840 0 50 IKAA CCN(CC)c1ccc(NC(=O)c2cnn3c(C(F)F)cc(-c4ccc(C)cc4)nc23)cc1 2770486 VNADMMKDPRZFNW-UHFFFAOYSA-N 449.505 5.741 0 50 IKAA CC1=C(C(=O)Nc2ccc(C)cc2C)[C@@H](c2ccccc2Cl)n2c(nc3ccccc32)N1 4768023 RNNLUXYGFGJPBC-XMMPIXPASA-N 442.950 6.234 0 50 IKAA CCOC(=O)C1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2cccc(C)c2)CC1 8583022 NXDUUDKPUMEUFP-UHFFFAOYSA-N 440.547 5.175 0 50 IKAA COc1ccccc1/C=C/CN1CCc2cc(OC)c(OC)cc2[C@H]1c1cccc(F)c1 16671575 IDTROOXJTQUDBU-ACMAXOTASA-N 433.523 5.512 0 50 IKAA O=C(O/C(=C/c1nccn1CCOc1ccccc1Cl)c1ccccc1)c1ccccc1 22033227 DHVHJPFVKDAXCG-LYBHJNIJSA-N 444.918 5.971 0 50 IKAA COc1ccc(-c2nc(CN3CCN(c4ccc(Cl)cn4)CC3)c(C)o2)c2ccccc12 97272576 DOLZOXSQCTZWMP-UHFFFAOYSA-N 448.954 5.182 0 50 IKAA O=C(Nc1ccc(C(F)(F)F)cc1)N1CCSC[C@@H]1c1cccc(C(F)(F)F)c1 1875305421 DFBNBODZEFLMEN-MRXNPFEDSA-N 434.405 6.046 0 50 IKAA O[C@@H](CCc1ccccc1)COc1ccc(Sc2ccnc3cc(Cl)ccc23)cc1 1875309861 RUVYLTUXXMKIIJ-FQEVSTJZSA-N 435.976 6.412 0 50 IKAA Fc1ccc(OCc2cc(-c3cccc(F)c3F)ccc2F)c(OCc2ccccc2)c1 1875358257 PFAYAWGPZYNEEZ-UHFFFAOYSA-N 438.420 7.068 0 50 IKAA COC(=O)c1cc(Cl)c(NC(=O)c2c(-c3ccccc3Cl)noc2C)cc1OC 943587 PGVDMZUQRASMJL-UHFFFAOYSA-N 435.263 5.004 0 50 IKAA O=C(Nc1cccc(NC(=O)c2cccs2)c1)c1cccc(OCc2ccccc2)c1 1095238 BWROLFRRZGYJED-UHFFFAOYSA-N 428.513 5.832 0 50 IKAA O=C(C[C@]1(O)C(=O)N(CCc2ccccc2)c2ccccc21)c1ccc(-c2ccccc2)cc1 1152417 BIVZAZHHURZDKO-SSEXGKCCSA-N 447.534 5.404 0 50 IKAA Cc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccccc2F)N2NC=NC2=N3)cc1 2252813 ONCNOMCVRTYXEL-ZEQRLZLVSA-N 444.897 5.592 0 50 IKAA O=c1c2ccccc2nc(SCc2cccc(C(F)(F)F)c2)n1-c1ccc(Cl)cc1 2262837 LTAZANLZURRCNL-UHFFFAOYSA-N 446.881 6.350 0 50 IKAA O=C(NCCC1=CCCCC1)c1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1 3004594 OLHDAHRKWUNUOV-UHFFFAOYSA-N 435.531 5.374 0 50 IKAA O=C(Nc1ccnn1C1CCN(Cc2ccc(-c3ccco3)cc2)CC1)c1ccccc1 11761156 GSRBQRNTIJGVLX-UHFFFAOYSA-N 426.520 5.233 0 50 IKAA c1ccc(CCN2CCC(N3CCC(n4c(C5CCC5)nc5cccnc54)CC3)CC2)cc1 11839408 TUIAFLIUAJRSCQ-UHFFFAOYSA-N 443.639 5.043 0 50 IKAA COc1ccc(NC(=O)CCC2CCN(Cc3ccc(SC)cc3)CC2)c(OC)c1 12589592 YSQPLHZIIWKXTL-UHFFFAOYSA-N 428.598 5.057 0 50 IKAA CCC(CC)CNc1cnc2c(c1)c(NC(=O)C1CC1)c(C(=O)OC)n2Cc1ccccc1 14531742 YFEVPQTXQQNSBF-UHFFFAOYSA-N 448.567 5.068 0 50 IKAA CC1(COc2ccc(CN(C(=O)c3ccc(-c4ccccc4)cc3)C3CC3)cc2)COC1 14994176 MIOQNHZKPNHOCP-UHFFFAOYSA-N 427.544 5.574 0 50 IKAA COC(=O)c1c(-c2ccc(C3CCCCC3)cc2)csc1NC(=O)CSCC(=O)O 19646346 ZRPDZQHQBOABAX-UHFFFAOYSA-N 447.578 5.006 0 50 IKAA O=C(c1nc2sccn2c1CN1CCC[C@@H](c2ccc(Cl)cc2)C1)N1CCCCC1 19741403 ZRXBSCXATNYETI-GOSISDBHSA-N 443.016 5.055 0 50 IKAA CC(=O)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 254746227 XRPYRCCVSZYAQT-PALXIUJUSA-N 428.657 6.893 0 50 IKAA C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)/C(=C/c3cccc(Cl)c3Cl)C[C@H]12 1857525224 WHQRSVDLJNJCEK-XRBSZWMTSA-N 449.462 6.751 0 50 IKAA O=S(=O)(Cc1ccccc1)c1nc(-c2cccc3ccccc23)oc1-c1ccc(F)cc1 2050024895 GPZGDPNJKMHFLQ-UHFFFAOYSA-N 443.499 6.275 0 50 IKAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1cccc(I)c1 1157696 NMGDYTRVSUUEEK-SECBINFHSA-N 436.076 5.004 0 50 IKAA COc1ccccc1-c1c(C(F)(F)F)oc2cc(OC(=O)CC(C)(C)C)ccc2c1=O 1777115 NVBSRGWFBFOVOW-UHFFFAOYSA-N 434.410 5.829 0 50 IKAA COc1ccccc1-c1cc(C(=O)NCc2ccc(Cl)c(Cl)c2)c2ccccc2n1 2105348 SOGQFZQXCKQWKF-UHFFFAOYSA-N 437.326 6.147 0 50 IKAA CCCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)c1ccc(OC)cc1 2107860 YBFCRUGDEPJIJO-UHFFFAOYSA-N 425.506 5.251 0 50 IKAA O=C(O)C[C@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 2385916 RTGMPAHEDKUNFP-KRWDZBQOSA-N 435.907 5.265 0 50 IKAA CCCCc1cc(=O)oc2cc(OCC(=O)C3C4CC5CC(C4)CC3C5)c(Cl)cc12 2826376 UNVGGKXWPAAAFS-UHFFFAOYSA-N 428.956 5.809 0 50 IKAA O=C(COc1ccccc1)Nc1ccccc1Sc1ncnc2sc3c(c12)CCCC3 2840955 ZBUYBQDVTBFCPK-UHFFFAOYSA-N 447.585 5.739 0 50 IKAA CCSc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1 2858215 OWOXJMQSMVRXKP-UHFFFAOYSA-N 426.563 5.160 0 50 IKAA CCOc1ccccc1NC(=O)c1c(NC(=O)c2ccccc2C)sc2c1CC[C@@H](C)C2 2967370 MKKFGVIWGVCBGI-MRXNPFEDSA-N 448.588 6.085 0 50 IKAA CCCCc1ccc(NC(=S)NC(=O)c2ccc(OCC)c(Br)c2)cc1 2985677 GYVZGYQFBVGHBN-UHFFFAOYSA-N 435.387 5.317 0 50 IKAA CCOC(=O)c1c(NC(=S)N2CCCc3cc(C)ccc32)sc2c1CCCCCC2 5948013 MSZFZAUBMYGTTH-UHFFFAOYSA-N 442.650 6.042 0 50 IKAA Cc1nnc(-c2cccc(NC(=O)C3CCN(CC[C@H](C)c4ccccc4)CC3)c2)s1 11816299 WOEPYVHBRBPVIV-SFHVURJKSA-N 434.609 5.358 0 50 IKAA C[C@H](NC(=O)CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1)c1ccc(F)cc1 12302506 YUYNMRYVEDOIKA-HNNXBMFYSA-N 427.907 5.142 0 50 IKAA CC(C)(C)c1ccc(C(=O)N/C(=C\c2ccc(Cl)cc2)C(=O)NCc2ccco2)cc1 12381662 BOFREONTCOODPG-JCMHNJIXSA-N 436.939 5.318 0 50 IKAA O=C(Nc1cccc(Cl)c1Cl)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 16346123 SFPJFAIWNXCFBM-UHFFFAOYSA-N 433.166 5.650 0 50 IKAA CCc1c(C)sc(NC(=O)[C@@H]2CC(C)=C(C)C[C@H]2C(=O)O)c1C(=O)NC1CCCCC1 19645117 DRQUQAOILSFVDW-RTBURBONSA-N 446.613 5.067 0 50 IKAA Cc1noc(-c2ccc(Br)cc2)c1NC(=O)O[C@H](C)c1ccccc1Cl 113624760 ZUWQMMFXMFXJEY-GFCCVEGCSA-N 435.705 6.376 0 50 IKAA CCCCCCCCCC[C@H](CCCCCCCC)Cc1ccsc1Br 116171671 MQXOLNIXHNEXIV-QFIPXVFZSA-N 443.579 9.951 0 50 IKAA C[C@H](c1nnc(-c2ccccc2F)s1)N1CCO[C@H](c2ccccc2Br)C1 170599940 MVLKWFWRFVOSGB-ACJLOTCBSA-N 448.361 5.241 0 50 IKAA Cc1nnc(Sc2ccc(NC(=O)c3cnc4onc(C(C)C)c4c3)c(C)c2)s1 170613800 YKLVGPHWGHXQQC-UHFFFAOYSA-N 425.539 5.218 0 50 IKAA O=C(Nc1ccccc1-c1ccccc1NC(=O)[C@@H]1[C@H]2CCCC[C@H]21)[C@@H]1[C@H]2CCCC[C@H]21 299872810 NFRHIRNXQIYSJS-HUOUFMMHSA-N 428.576 6.103 0 50 IKAA Cc1c(OCc2ccc(Cl)cc2)c(-c2ccno2)cc2c(-c3ccccc3)cc(=O)oc12 825545618 QWNNFFKZJRKFSO-UHFFFAOYSA-N 443.886 6.656 0 50 IKAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CCC[C@@H](C4CCC4)C3)c12 1875317612 FQDWLOQCSXILMU-QGZVFWFLSA-N 443.469 5.869 0 50 IKAA CC(C)c1cnc(Cl)nc1N1C[C@H]2CCC[C@@H](NC(=O)[C@@H]3C[C@@H](C)C[C@@H](C)C3)[C@@H]2C1 1875338196 PNUCWJWJIOUNBA-GOGWGUGKSA-N 433.040 5.047 0 50 IKAA Cc1ccc(-n2nc(-c3cccc(F)c3)nc2[C@@H]2CCCN2Cc2ccccn2)cc1C 1875348714 ZRZNJMVTIRZPHR-DEOSSOPVSA-N 427.527 5.422 0 50 IKAA C[C@@H](Nc1ccc(Cl)cc1Cl)C(=O)NCc1ccc(-n2cnc3ccccc32)cc1 1875349193 PVKFYZFAMNASQR-OAHLLOKOSA-N 439.346 5.449 0 50 IKAA O=C(CSc1nnc2sc3ccccc3n12)Nc1c(Cl)cc(Cl)cc1Cl 628272 XRRXXIDLOWQJKM-UHFFFAOYSA-N 443.768 5.635 0 50 IKAA COc1ccc(NC(=O)c2cc(-c3cc(OC)ccc3OC)nc3ccccc23)c(C)c1 1073915 GCTMDAMQFYIWTQ-UHFFFAOYSA-N 428.488 5.488 0 50 IKAA Cc1ccc(C)c(N(CC(=O)Nc2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)c1 1173423 QNJLMWRRVAJIJO-UHFFFAOYSA-N 442.968 5.099 0 50 IKAA CCc1c(C)sc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c1C(=O)OC 2081802 YPMXYPHKSKGLOS-UHFFFAOYSA-N 430.529 5.873 0 50 IKAA O=C(c1ccc(F)cc1)N(Cc1ccc(F)cc1)c1ccc(I)cc1 2885458 FKBCUPIACQDDHW-UHFFFAOYSA-N 449.238 5.416 0 50 IKAA O=C(Nc1cccc2c(NC(=O)[C@@H]3C[C@H]3c3ccccc3)cccc12)[C@@H]1C[C@@H]1c1ccccc1 4011737 PNVFCFVHVYRXRA-XDZVQPMWSA-N 446.550 6.324 0 50 IKAA Cc1cccc(Oc2ccc(NC(=O)c3cc(Cl)c(Cl)cc3C(=O)O)cc2)c1C 8448942 ZBDSIMWCEIATKI-UHFFFAOYSA-N 430.287 6.353 0 50 IKAA COc1ccc(/C=C/CN2CCOc3c(cc(-c4ccccc4OC)cc3OC)C2)cc1 11787349 JZDNWFZDAUZYQO-VOTSOKGWSA-N 431.532 5.287 0 50 IKAA Cc1[nH]c2ccc(C(=O)NC[C@H](C)Oc3cccc(CN(C)Cc4ccoc4)c3)cc2c1C 11788608 JBIQVGKBRSSXLE-SFHVURJKSA-N 445.563 5.207 0 50 IKAA O=C(COc1ccc(Br)cc1)Nc1cccc(-c2nc3ccccc3s2)c1 11917496 NLZOQHMICVTTMT-UHFFFAOYSA-N 439.334 5.743 0 50 IKAA O=C(CC[C@]1(Cc2ccc3ccccc3c2)CCC(=O)N1)N[C@H]1CCCc2ccccc21 12002237 XLLDMVPXGBNFNF-LBNVMWSVSA-N 426.560 5.005 0 50 IKAA CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1 19808872 WJZJPXVHFDBUDQ-FQEVSTJZSA-N 441.575 5.026 0 50 IKAA CC[C@H](C)n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccc(Br)cc3)nc21 20615156 ZSBQZOTXQFBROM-VIFPVBQESA-N 440.313 5.792 0 50 IKAA COc1ccc2cc([C@@H](C)C(=O)Oc3ccc4c(Br)cccc4c3)ccc2c1 90548368 IEVYZTREZUZVFL-OAHLLOKOSA-N 435.317 6.473 0 50 IKAA in-vitro Cc1ccc2nc(-c3ccc(NC(=O)c4c(O)c5ccccc5n(C)c4=O)cc3)sc2c1 100658129 GDGWRQSFYHYHDX-UHFFFAOYSA-N 441.512 5.082 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC=C3[C@H]2CC[C@]2(C)[C@@H]3CC[C@H]2[C@H](C)CC[C@H](C)C(C)C)C1 257357640 PDHBBLKLYCTOIR-VXTOGLSLSA-N 442.728 8.206 0 50 IKAA COc1ccc(C(=O)c2cc(C(=O)c3ccccc3)c3ccc4cc(C)ccc4n23)cc1OC 633221 CPAQXMBOFOWWCR-UHFFFAOYSA-N 449.506 5.880 0 50 IKAA CCOc1ccc(NC(=O)Nc2ccc(NC(=O)Nc3ccc(OCC)cc3)cc2)cc1 1003153 NEXMKTFJNCXBPW-UHFFFAOYSA-N 434.496 5.772 0 50 IKAA COC(=O)c1sc2cc(NC(=S)N[C@H](C)c3ccc4c(c3)OCO4)ccc2c1Cl 1118266 WQGXWNLYJOOVRN-SNVBAGLBSA-N 448.953 5.118 0 50 IKAA COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@@H](C1=O)C1(C)c3ccccc3C2(C)c2ccccc21 1137454 VJJMCXZFWZIQHU-LSSDNNNWSA-N 443.930 5.093 0 50 IKAA O=C(/C=C/c1ccccc1)NC(=S)Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1 1205368 DWHMLNZTCIPOAZ-NTEUORMPSA-N 435.936 5.119 0 50 IKAA O=C(Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1Br)c1ccccc1 1216712 KNAKBUNYPVSOET-UHFFFAOYSA-N 435.277 5.700 0 50 IKAA COC(=O)c1c(NC(=O)Cc2ccccc2)sc(C)c1-c1ccc(C2CCCCC2)cc1 2091343 SOZUSMDPWOVADB-UHFFFAOYSA-N 447.600 6.739 0 50 IKAA Brc1cc(Br)c(I)c(-c2ccccc2)c1 2172943 SMKVFXSAGSVHMX-UHFFFAOYSA-N 437.900 5.483 0 50 IKAA O=C(COc1ccc(Br)cc1Cl)Nc1cc(Cl)c(Cl)cc1Cl 2838000 NTOQNPWACNFDIB-UHFFFAOYSA-N 443.939 6.080 0 50 IKAA CC1(C)C[C@@H](NC(=O)c2ccccc2Cl)C[C@@](C)(CNC(=O)c2ccccc2Cl)C1 8455676 NBCPDNQJZGBUMD-VOIUYBSRSA-N 447.406 5.738 0 50 IKAA O=C(Nc1ccccc1Cl)c1cc2c(-c3ccccc3)nn(-c3ccccc3)c2s1 8590512 XWEXIZXEXSODHO-UHFFFAOYSA-N 429.932 6.660 0 50 IKAA COc1cccc(-c2nc3cc(F)ccc3cc2CNCc2cccc(OC)c2OC)c1 11791361 XJZBRKBENCEPSM-UHFFFAOYSA-N 432.495 5.357 0 50 IKAA O=C(Nc1cnn(C23CC4CC(CC(C4)C2)C3)c1)c1ccc(COc2ccc(F)cc2)o1 13958007 SZRLTQRAJOVOLT-UHFFFAOYSA-N 435.499 5.372 0 50 IKAA CN(C)Cc1cc(-c2ccccc2)ccc1OCC(=O)N1CCC(c2ccccc2)CC1 15002694 BGASAJQCEIYUNH-UHFFFAOYSA-N 428.576 5.200 0 50 IKAA O=C(Nn1c(=S)[nH]c2sc3c(c2c1=O)CCCCCC3)c1csc2c1CCCC2 19643987 AVBWJKQVVSJOQF-UHFFFAOYSA-N 445.635 5.104 0 50 IKAA COc1cc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2c(C)nn(C)c2Cl)ccc1F 20255654 JVDMQFHCQTYUCD-HSZRJFAPSA-N 438.934 5.159 0 50 IKAA COc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc21 20603831 JZDUAXXIDPPLCW-UHFFFAOYSA-N 447.413 5.277 0 50 IKAA COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(N[C@@H](C)C(C)(C)C)c2n1 207617458 XTJZKALDRPVFSN-HNNXBMFYSA-N 431.544 5.024 0 50 IKAA in-vitro CCCO[C@@H]1CCCN(C(=O)c2cc3c(C)nn(-c4ccccc4Cl)c3s2)CC1 225553360 QMNZFUWBRJFKRO-MRXNPFEDSA-N 431.989 5.470 0 50 IKAA C[C@@H]1CCN(C(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccccc2)N3)[C@@H]2CCCC[C@@H]12 229911609 QANJKHRCIWLGFM-APOUVHJUSA-N 446.517 5.584 0 50 IKAA COC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 253532898 FDKJNVMJOZNFQP-ODEOHCTISA-N 430.629 6.086 0 50 IKAA COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@]12C 253614021 FVYCOKNQUSFTBH-HTRCSNQRSA-N 448.644 5.137 0 50 IKAA Cc1ccc(N2C(=O)CC[C@@H](c3nc(Cc4cccnc4)no3)[C@H]2c2cccs2)cc1 328590502 QSXGHVAJSHVUSP-XXBNENTESA-N 430.533 5.077 0 50 IKAA CCc1ccc2oc(C(=O)NCc3ccc(OCc4ccccc4F)cc3)cc(=O)c2c1 1775964817 FLPDHNOFFONUAA-UHFFFAOYSA-N 431.463 5.004 0 50 IKAA C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)/C(=C/c3cccc(Cl)c3Cl)C[C@H]12 1857525222 WHQRSVDLJNJCEK-FBBXPEBKSA-N 449.462 6.751 0 50 IKAA CCn1nc(C)c(/C=C2/C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)c1C 1857741737 DGHNSOORNPGMCA-XEJRXUHPSA-N 426.645 5.278 0 50 IKAA O=C(Nc1ccc(Br)cc1)N1CCCC[C@@H]1c1cccc(C(F)(F)F)c1 1875305410 CTQSDSNZOFIJGW-QGZVFWFLSA-N 427.264 6.227 0 50 IKAA CC(C)(C)CCC(=O)N1CCCC[C@H]1[C@H]1CCCN1c1nnc(-c2ccccc2)s1 1875337242 URBDZZUDIQSNPD-VQTJNVASSA-N 426.630 5.381 0 50 IKAA Cc1cc(N[C@H](C[C@@H]2CCCN(C(=O)[C@H](C)CC3CCCCC3)C2)C2CCCC2)ncn1 1875337253 UYIAFBPZPGTYJM-JHMXWDHMSA-N 440.676 5.991 0 50 IKAA Cc1ccc(Br)c(F)c1CN(Cc1ccccc1)C[C@@H](O)c1ccccc1 2325874636 VKPQJPIJFCLWFX-JOCHJYFZSA-N 428.345 5.632 0 50 IKAA CCOC(=O)c1cc(C(=O)c2ccc3ccccc3c2)n2ccc(C(=O)c3ccccc3)cc12 624943 OMNFLCJXENKOCL-UHFFFAOYSA-N 447.490 5.731 0 50 IKAA COc1ccc(NC(=O)c2sc3nc(-c4ccccc4)cc(C(F)(F)F)c3c2N)cc1 688348 QIJQVMLMRVVQNX-UHFFFAOYSA-N 443.450 5.825 0 50 IKAA Cc1cccc(-c2cc(C(=O)N3C[C@@H](C)O[C@H](C)C3)c3cc(Br)ccc3n2)c1 1002779 PCMGKSSLHNILFN-HZPDHXFCSA-N 439.353 5.222 0 50 IKAA O=C(NCCC1=CCCCC1)c1ccc2c(=O)n(CCC3=CCCCC3)c(=S)[nH]c2c1 1148032 VUVGPBIIWLVPGH-UHFFFAOYSA-N 437.609 5.570 0 50 IKAA CCOC(=O)c1c(NC(=O)c2ccc(OC)c(OC)c2)sc2c1CC[C@H](C(C)(C)C)C2 1155958 MNTBELBZFGOHEN-HNNXBMFYSA-N 445.581 5.345 0 50 IKAA O=S(=O)(Nc1nc2ccccc2nc1Nc1cccc2ccccc12)c1ccccc1 1650361 QZVRBOHELCXCOK-UHFFFAOYSA-N 426.501 5.327 0 50 IKAA CCn1c(SCC(=O)c2ccc(Cl)c(Cl)c2Cl)nnc1-c1ccccn1 2542416 HGIRVWYRGNMGMM-UHFFFAOYSA-N 427.744 5.295 0 50 IKAA Cc1cc(C)cc(NC(=O)c2cc(-c3cccc(Br)c3)nc3ccccc23)c1 2734200 BJCHNDPKPVSADG-UHFFFAOYSA-N 431.333 6.533 0 50 IKAA CCOC(=O)c1c(NC(=O)[C@H](CC)Oc2ccc(C)c(C)c2)sc2c1CC[C@@H](C)C2 2783033 SHFQALJZOFTQNF-KUHUBIRLSA-N 429.582 5.463 0 50 IKAA CCOc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccccc4)cc3)N(C)C2=S)cc1 2818679 PJOKUSWPJGNAIR-ULJHMMPZSA-N 444.556 5.269 0 50 IKAA COC(=O)Cc1c(C)c2cc(Cl)c(OCc3c(C)ccc4ccccc34)cc2oc1=O 2856196 RAZYIPYUBIJNBT-UHFFFAOYSA-N 436.891 5.511 0 50 IKAA Cc1cccc(NC(=O)c2ccc(CSc3ccc(Oc4ccccc4)cc3)cc2)c1 2952687 DLPUPVOXHLEJCU-UHFFFAOYSA-N 425.553 7.332 0 50 IKAA COc1ccc2c(c1)c(/C=C/c1nc3ccccc3c(=O)n1-c1ccc(C)cc1)c(C)n2C 8450976 FCDBSNBZGUXCOZ-JQIJEIRASA-N 435.527 5.673 0 50 IKAA COc1cccc([C@@H]2CN(c3ccc(Br)cc3)N=C2c2cccs2)c1OC 8456373 SRWDLOHGLSLZJC-KRWDZBQOSA-N 443.366 5.536 0 50 IKAA C/C(=C\c1ccccc1)CN1CC[C@H]2[C@H](CCC(=O)N2Cc2ccc(C(F)(F)F)cc2)C1 12166751 MDIAEZSIZHFWAX-IOMURQGYSA-N 442.525 5.622 0 50 IKAA Cc1cccnc1CN(C)C(=O)c1cc(Cl)ccc1OC1CCN(C2CCCC2)CC1 12306585 XQILUZBODFILOX-UHFFFAOYSA-N 442.003 5.101 0 50 IKAA CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1cc(-c2nc3ccccc3[nH]2)ccc1Cl 12381185 NRJBMELMJJTJSZ-UHFFFAOYSA-N 440.330 6.333 0 50 IKAA COc1ccc(NC(=O)CC[C@H]2CCCN(C(=O)CCCc3ccccc3)C2)cc1Cl 12471095 ASBZFBRNZLSCKV-HXUWFJFHSA-N 442.987 5.329 0 50 IKAA OC1(Cc2cc(-c3ccccc3)no2)CCN(Cc2cnc(-c3ccccc3)s2)CC1 14958325 KQDGJNYSRWIHIX-UHFFFAOYSA-N 431.561 5.035 0 50 IKAA CCCOC(=O)c1c(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)sc(C)c1-c1ccccc1 17096573 AYFHSZRSUOROJR-DLBZAZTESA-N 429.538 5.120 0 50 IKAA CC(C)c1nn(-c2ccc(F)cc2)c2nc(-c3cccc4ccccc34)cc(C(F)F)c12 20603631 ZNRFDGJHASCLTR-UHFFFAOYSA-N 431.461 7.441 0 50 IKAA CC1(C)CN(c2ccc3nnc(-c4cc(Cl)cc(Cl)c4)n3n2)[C@H]1c1ccncc1 328595906 JUABUPYOVXTCPS-IBGZPJMESA-N 425.323 5.081 0 50 IKAA CC(=O)c1cccc(NC(=O)c2cc(-c3cccc(Br)c3)nc3ccccc23)c1 668465 ULLYCCJCRWLVEP-UHFFFAOYSA-N 445.316 6.119 0 50 IKAA CC(C)c1ccccc1NC(=O)CSc1nnc(-c2ccc(Cl)c(Cl)c2)n1C 1131127 KLJFBTMXCMYEIT-UHFFFAOYSA-N 435.380 5.643 0 50 IKAA NC(=O)c1ccccc1NC(=O)c1cc(-c2cccc(Br)c2)nc2ccccc12 1200878 ZEUZYNAQLVNPQU-UHFFFAOYSA-N 446.304 5.016 0 50 IKAA Cc1ccc(NC(=O)CN(c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)cc1 1220323 PKFUTZZIWOXMFQ-UHFFFAOYSA-N 449.359 5.136 0 50 IKAA Cc1ccc(N2SC(Cl)(Cl)N(c3ccc(C)cc3)SC2(Cl)Cl)cc1 1760523 UUILSIQOYGCVPZ-UHFFFAOYSA-N 440.248 7.104 0 50 IKAA CC[C@@H](Oc1cccc(NC(=O)c2ccc(Br)cc2)c1)C(=O)c1ccccc1 2079723 BHHTWQDODXTNQT-OAQYLSRUSA-N 438.321 5.742 0 50 IKAA Cc1ccc(-c2cc(C(=O)Nc3nc(-c4ccccc4)c(C)s3)c3ccccc3n2)s1 2081284 SIRKHESUMZCZEK-UHFFFAOYSA-N 441.581 6.956 0 50 IKAA Cc1c(Cl)ccc2c(C(=O)Nc3ccc4c(c3)OCCO4)cc(-c3ccccn3)nc12 2867488 KTDDCIGUSAGYAW-UHFFFAOYSA-N 431.879 5.282 0 50 IKAA COc1c(Cl)cc(C(=O)Nc2ccc(O)c(-c3nc4ccccc4s3)c2)cc1Cl 2936639 ZZVGYRRTCQCDEB-UHFFFAOYSA-N 445.327 6.237 0 50 IKAA O=C(NC(=S)Nc1cc(Cl)c(Cl)cc1Cl)c1ccc(Cl)cc1Cl 3002992 AYNFCIVJFIQRSM-UHFFFAOYSA-N 428.555 6.080 0 50 IKAA COc1ccc(-c2nc3cc(C)ccc3cc2CNCc2ccc(OC)c(OC)c2)cc1 14999031 ZMJBRLAUCZHXLZ-UHFFFAOYSA-N 428.532 5.526 0 50 IKAA O=C(COc1ccc(I)cc1)Nc1ccc2c(c1)oc1ccccc12 15723927 WJMOEQKPQAVVFA-UHFFFAOYSA-N 443.240 5.208 0 50 IKAA Nc1cccc(CNC(=O)c2ccc(Oc3ccc(OCc4cccc(F)c4)cc3)nc2)c1 98052688 JZMLHJRKSJXARY-UHFFFAOYSA-N 443.478 5.104 0 50 IKAA in-vitro CCCCn1cnc2c(c(-c3ccccc3)c(-c3ccccc3)n2Cc2ccccc2)c1=N 101001418 ILIDTXORXBIBIQ-UHFFFAOYSA-N 432.571 6.500 0 50 IKAA CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC(=O)CC(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 257348518 GOHXLAGZTBVJAJ-FESBTEMBSA-N 426.729 8.313 0 50 IKAA COc1cc(C)c(C(=O)CCc2cc(O)c(OC)c(OC)c2)cc1OCc1ccccc1 639883 MKJBAZABJCNZKM-UHFFFAOYSA-N 436.504 5.121 0 50 IKAA COc1ccc(NC(=O)c2cccc3c2-c2ccc(I)cc2C3)cc1 1045355 MYCZWCUCWIUWRU-UHFFFAOYSA-N 441.268 5.123 0 50 IKAA O=S(=O)(Nc1cc(Cl)ccc1Cl)c1ccc(Br)c2ccccc12 1050104 FBIPEHSWCMAYBF-UHFFFAOYSA-N 431.138 5.710 0 50 IKAA CCOc1ccc(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cc1Br 1144110 ZJGFKANVNFQJAG-UHFFFAOYSA-N 445.338 5.414 0 50 IKAA O=C(/C=C/c1ccco1)NC(=S)Nc1cc(-c2nc3ccccc3s2)ccc1Cl 1182670 GYBBEKUJDGMGHT-CSKARUKUSA-N 439.949 5.736 0 50 IKAA CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)c1cccc2ccccc12 1921903 LWFUWSZRTJHQRM-UHFFFAOYSA-N 431.513 6.006 0 50 IKAA COc1ccc2nc(C)cc(Nc3ccc(Oc4ccc5ccccc5c4)c(Cl)c3)c2c1 2031301 XMCGZKAHUKOWQN-UHFFFAOYSA-N 440.930 7.894 0 50 IKAA COc1cc(NC(=O)c2ccc(COc3ccc4ccccc4c3)cc2)cc(OC)c1OC 2750855 NATJCFPJZFBFAK-UHFFFAOYSA-N 443.499 5.697 0 50 IKAA Cc1cc(OCn2ccc(C(=O)Nc3ccc(Br)cc3F)n2)ccc1Cl 2796321 NIETVIWGXXCNFJ-UHFFFAOYSA-N 438.684 5.035 0 50 IKAA COc1ccc(-c2nnc(SCc3cc(Cl)ccc3OC)n2-c2ccccc2)cc1 2861593 CKNGIRXZPDIKDL-UHFFFAOYSA-N 437.952 5.897 0 50 IKAA O=C(Nc1cccc(Cl)c1N1CCCC1)c1ccc(-c2cc3ccccc3oc2=O)cc1 2875991 QEZXPOSYNMHEAD-UHFFFAOYSA-N 444.918 5.966 0 50 IKAA C[C@@H](CCc1ccccc1)NC(=O)c1ccc(NC(=O)Cc2cccc3ccccc23)cc1 2884303 GZGXSJXAVXQAAN-NRFANRHFSA-N 436.555 5.772 0 50 IKAA Cc1ccc2nc(-c3ccncc3)cc(C(=O)Nc3ccc(Nc4ccccc4)cc3)c2c1 6456012 QJKSJLXCXWXFNX-UHFFFAOYSA-N 430.511 6.601 0 50 IKAA COc1ccccc1CN1CCC(CN(CC(C)C)C(=O)c2ccc(Cl)s2)CC1 12385539 DIFCONNLDQIZFG-UHFFFAOYSA-N 435.033 5.421 0 50 IKAA CC1(C)CC(=O)[C@@H]2[C@@H](C1)Nc1ccc3ncccc3c1[C@H]2c1ccc(Br)cc1 12402413 UNOUMYXBWDDTAL-LSWJPFSZSA-N 435.365 5.929 0 50 IKAA Cc1cc(-c2nn(-c3ccccc3F)cc2CN(C)[C@H](C)c2nccs2)c(C)s1 12701738 IDRQBBMWSPHQEH-OAHLLOKOSA-N 426.586 6.006 0 50 IKAA Cc1oc(-c2ccccc2Cl)nc1CN1CCN(c2cccc(C(F)(F)F)c2)CC1 15071941 UQLRJOLGRRYDFE-UHFFFAOYSA-N 435.877 5.644 0 50 IKAA CCCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1-c1cccs1 17095337 NRPJPIVISWKJPK-UHFFFAOYSA-N 427.382 5.454 0 50 IKAA CCOc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(OCC)c(OC)c2)cc1 25582459 GOSABOAACAQEBL-YIXXDRMTSA-N 444.531 5.735 0 50 IKAA Cc1cc(N2CCCCC2)nc(Nc2ccc(NC(=O)Nc3cccc(F)c3C)cc2)n1 72437051 ILVMCDUHGITTPT-UHFFFAOYSA-N 434.519 5.610 0 50 IKAA CC(C)N(CC[C@@H](c1ccccc1)c1cc(C(=O)O)ccc1OCc1ccccc1)C(C)C 114181947 KJWIVHKZEWPBJI-SANMLTNESA-N 445.603 6.605 0 50 IKAA CC(C)(C)c1cc(NC(=O)N2CCC[C@H]2c2nc3ccccc3s2)n(C(C)(C)C)n1 170625308 SVPHEXIVVXGFML-INIZCTEOSA-N 425.602 5.914 0 50 IKAA O=C(CC1(n2cccc2)CCSCC1)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1 252489825 KBQNWNZOILHASK-QHCPKHFHSA-N 444.604 5.077 0 50 IKAA CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)[C@@H](CC[C@@]43C)C(C)(C)C[C@H](O)[C@@H]5O)[C@@H]12 257348499 GFNVLGVJQHLNHL-SESQIQRSSA-N 444.744 7.076 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C=C[C@@H]3[C@H]4CC[C@@H]([C@H](C)CCCC(C)C)[C@]4(C)CC[C@H]32)C1 257349562 OYEYIKXHJYRVQH-IRDZJDAISA-N 428.701 7.815 0 50 IKAA O=C([C@H]1C[C@@H]1c1c(F)cccc1F)N1CCC(O)(c2ccc(-c3ccccc3)cc2)CC1 787674854 VBMLPOWUUFQKHD-VXKWHMMOSA-N 433.498 5.246 0 50 IKAA O=C(Nc1ccc2ccn(Cc3ccc(CO)cc3)c2c1)[C@@H]1C[C@]12CCCc1ccccc12 1875353094 WKHKFLCYOOTDOC-WNJJXGMVSA-N 436.555 5.415 0 50 IKAA COc1ccc(C(=O)Nc2ccc(F)cc2C)cc1COc1ccccc1Br 651417 JTMPKXFBEMWPFO-UHFFFAOYSA-N 444.300 5.737 0 50 IKAA O=C(Cn1cc(C(=O)C2CCCCC2)c2ccccc21)NCCc1c[nH]c2ccccc12 1116708 LSPIDEMJGDFYIH-UHFFFAOYSA-N 427.548 5.245 0 50 IKAA Cc1ccc(-n2c(SCC(=O)N[C@H](C)c3ccccc3)nnc2-c2ccccc2)cc1 1117536 SFWPKBBXCASXAV-LJQANCHMSA-N 428.561 5.212 0 50 IKAA Cc1cc(I)ccc1NC(=O)CSCc1ccc(Cl)cc1 1143858 JGPIRQSIEZECBP-UHFFFAOYSA-N 431.726 5.125 0 50 IKAA COc1cc([C@@H]2CC(=O)Nc3c2ccc2ccccc32)c(Br)c(OC)c1OC 1170887 IWWCGRJYDLVRGX-OAHLLOKOSA-N 442.309 5.102 0 50 IKAA Cc1c(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccs3)cc2)oc2ccccc12 1175709 DQZOPFWMKJPXDM-UHFFFAOYSA-N 435.530 5.182 0 50 IKAA O=C(CCc1ccccc1)Oc1ccc2c(=O)c(-c3ccc(Cl)cc3Cl)coc2c1 1777124 ALPBQSGJNLYSAO-UHFFFAOYSA-N 439.294 6.305 0 50 IKAA CC[C@@H](C(=O)Nc1sc(C(=O)OC(C)C)c(C)c1C(=O)OC(C)C)c1ccccc1 2087424 OQNFAEUYGQCPKU-QGZVFWFLSA-N 431.554 5.319 0 50 IKAA COc1ccccc1[C@@H]1Oc2ccc(Cl)cc2C2=C1[C@@H](c1cccs1)N1NC=NC1=N2 2917820 BWAJXCFVOFBIHP-YADHBBJMSA-N 448.935 5.214 0 50 IKAA O=C(/C=C/c1ccc(-c2ccccc2Cl)o1)Nc1ccc(Br)cc1Cl 4542955 VTWGIPONAKJZIY-JXMROGBWSA-N 437.120 6.668 0 50 IKAA CCCCN(CCCC)C(=O)NCCCCCCNC(=O)N(CCCC)CCCC 4775490 ZANFZAOFMKFGQZ-UHFFFAOYSA-N 426.690 5.770 0 50 IKAA Cc1[nH]c2c(C(=O)N3CCC[C@H](c4ncncc4-c4ccccc4Cl)C3)cccc2c1C 12167910 LYCMXNXBDJGJAZ-SFHVURJKSA-N 444.966 5.915 0 50 IKAA O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccco1)N2 12469510 LBOPPVHNGFXFDM-NHDLTIKGSA-N 448.489 5.083 0 50 IKAA CC(=O)[C@@]12O[C@](C)(c3ccccc3)O[C@@H]1C[C@@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 15449334 AHBKIEXBQNRDNL-QWCMKKALSA-N 448.603 5.744 0 50 IKAA Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CN1CCC[C@H](C(=O)c2cccnc2)C1 67692130 VOWWRIXMJYJISM-VWLOTQADSA-N 437.543 5.807 0 50 IKAA CCCCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(C(C)C)cc2)cc1 245241882 SLGJSGHSAKMINS-YTMVLYRLSA-N 440.587 7.231 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@H]3CC[C@]4(C)[C@@H](CC[C@@H]4[C@H](C)CC[C@H](C)C(C)C)[C@H]3CC[C@@H]2C1 257355818 CVXQLNHSKSSFSQ-COQCCOEGSA-N 444.744 8.285 0 50 IKAA C[C@]12Cc3cnc4c5c(F)cccc5nn4c3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H]1CC[C@]2(C)O 334161535 DAWPFPOCBDCGER-XMHNWZROSA-N 447.598 5.730 0 50 IKAA O=C(Nc1cccc(-c2ccc(O)nn2)c1)[C@@H]1CCCC[C@@H]1c1nc2ccccc2s1 1875257905 VNJHXBKBHUWQRB-MSOLQXFVSA-N 430.533 5.371 0 50 IKAA O=C(NC[C@H](O)c1cc(Cl)cc(Cl)c1)[C@@]1(Cc2ccccc2)CCc2ccccc21 1875347078 QMKVIENJNDEKHX-UKILVPOCSA-N 440.370 5.270 0 50 IKAA Cc1ccc(-c2cc(C(=O)NCc3ccc(Oc4cccc(Cl)c4C)cc3)no2)cc1C 2050025028 OLQVLCQVBLHSLN-UHFFFAOYSA-N 446.934 6.643 0 50 IKAA COc1ccc(-c2cc(=O)oc3cc(OCC(=O)c4cc5ccccc5o4)ccc23)cc1 1130413 NNBNPQRUHVKDEF-UHFFFAOYSA-N 426.424 5.477 0 50 IKAA Cc1ccc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)cc1 1145657 MWFGMPQURZYCHL-UHFFFAOYSA-N 440.590 5.143 0 50 IKAA Cc1ccccc1CN1C(=O)[C@@](O)(CC(=O)c2ccc(-c3ccccc3)cc2)c2ccccc21 1179555 RSWOEEIZPDQZKB-SSEXGKCCSA-N 447.534 5.669 0 50 IKAA O=C(Nc1ccc(Br)cc1F)c1cccc(-c2cc3ccccc3oc2=O)c1 2402236 DOOYXGVHZMDQRL-UHFFFAOYSA-N 438.252 5.614 0 50 IKAA O=C(CSc1nnc(Cc2ccccc2)o1)Nc1cc(C(F)(F)F)ccc1Cl 2836562 VSJYUBWESZHUKX-UHFFFAOYSA-N 427.835 5.063 0 50 IKAA c1ccc(Nc2ccc(OCCOCCOc3ccc(Nc4ccccc4)cc3)cc2)cc1 2952835 DJBKEHXHHUXBGV-UHFFFAOYSA-N 440.543 6.648 0 50 IKAA O=C(Cc1cccc2ccccc12)Nc1ncc(Cc2cccc(Cl)c2Cl)s1 2983466 XLUMEZRPNDAZGK-UHFFFAOYSA-N 427.356 6.375 0 50 IKAA CCOc1cc(CNc2ccc(CNc3ncn[nH]3)cc2)ccc1OCc1ccccc1 8683500 LGUOGKPIPWKSHA-UHFFFAOYSA-N 429.524 5.007 0 50 IKAA CC(C)C(=O)N1c2ccccc2[C@H](N(C(=O)c2ccc(F)cc2)c2ccccc2)C[C@H]1C 8817412 NESFTUWYFPCXLD-KBMIEXCESA-N 430.523 5.995 0 50 IKAA O=C(c1ccc(N2CCCCC2)cc1)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccccn1 11668223 AFQZAXBDYKKEIX-HHHXNRCGSA-N 436.559 5.341 0 50 IKAA COc1cc2cc(CN[C@@H](C)c3ccco3)c(OCc3ccc(C)cc3)nc2cc1OC 12162779 XQWPHVASDCXNSE-SFHVURJKSA-N 432.520 5.583 0 50 IKAA Cc1cccc(C(=O)N(Cc2cccnc2)CC2CCN(Cc3ccccc3C)CC2)c1 12307793 VUJNMCWFMKHBSJ-UHFFFAOYSA-N 427.592 5.253 0 50 IKAA CC(C)c1nc(C(=O)N2CCc3ccc(NC(=O)C4(c5ccccc5)CC4)cc3C2)cs1 12578329 LRWLCOUXOPIQIF-UHFFFAOYSA-N 445.588 5.135 0 50 IKAA CCOc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2ccc(NC(C)=O)s2)cc1 12712519 DLNXCOSYMBRHNT-SANMLTNESA-N 445.588 5.734 0 50 IKAA CCCCSc1nnc2c(n1)O[C@@H](c1cc3c(cc1Cl)OCO3)Nc1ccccc1-2 15016235 MWVMDAGVBGIUBL-IBGZPJMESA-N 442.928 5.316 0 50 IKAA CCn1c2ccccc2c2cc(CN3CCN(Cc4cccc5ccccc45)CC3)ccc21 19369760 KQUKXRKJVWAHOF-UHFFFAOYSA-N 433.599 6.285 0 50 IKAA COc1cc2c(-c3ccccc3)c(C)oc2cc1CN1CCC(Cc2ccccc2)CC1 22077634 ILUKCVSNPQMHHF-UHFFFAOYSA-N 425.572 6.872 0 50 IKAA CCOc1ccc(-c2nc(C)c(C(=O)N(C)[C@@H]3CCCc4nc(C)sc43)s2)cc1 170624871 HPJUGHVJBYNAOL-GOSISDBHSA-N 427.595 5.432 0 50 IKAA CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)[C@@H](Sc1ccccc1)c1ccccc1 242324437 ZBGFAOCRDSWENG-VRAWNYFSSA-N 440.605 6.067 0 50 IKAA CCCCCC[C@]1(O)[C@H](C)[C@@H](c2ccc(Cl)cc2)N[C@@H](c2ccc(Cl)cc2)[C@H]1C 245310381 IOJSASXMHFMQDT-YPHZUOLQSA-N 434.451 7.353 0 50 IKAA O=C1[C@H]2[C@@H](c3ccccc3)N[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)O[C@@H]2c1ccccc1 257356447 IBONGHOLTHILSV-DDSJJLRMSA-N 445.562 6.387 0 50 IKAA O=C(NCc1ccc(Cl)cc1)c1ccc(N2CCC(C(F)(F)F)CC2)cc1Cl 263639891 NHTIKINVPMSKIS-UHFFFAOYSA-N 431.285 5.702 0 50 IKAA CCOc1ccc([C@H]2C[C@@H]2C(=O)NCc2ccc(OCc3ccccc3F)c(OC)c2)cc1 1775964908 KZNLBLIXSIQQDL-PKTZIBPZSA-N 449.522 5.232 0 50 IKAA O=C(COc1ccc(C(=O)Nc2ccccc2Cl)cc1)Nc1ccccc1C(F)(F)F 646739 ANTZJXGVXMZCAW-UHFFFAOYSA-N 448.828 5.629 0 50 IKAA COc1ccccc1C(=O)Nc1ccc(-c2nnc(SCc3ccc(C)cc3)n2C)cc1 680509 VZHVOSMGUBPGPE-UHFFFAOYSA-N 444.560 5.344 0 50 IKAA COc1ccc(C(=O)C[C@@H](Sc2ccccc2N)c2cccc(Br)c2)cc1 754471 AFYKVIWVVSWQNW-JOCHJYFZSA-N 442.378 6.146 0 50 IKAA CC(=O)Nc1ccc2nc(NC(=O)c3ccc(NC(=O)C4CCCCC4)cc3)sc2c1 911936 VOMBCMROPJMSKG-UHFFFAOYSA-N 436.537 5.026 0 50 IKAA COc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4s3)c2C)cc1 1170146 ITXGOMPGCHRTDE-UHFFFAOYSA-N 433.558 5.407 0 50 IKAA O=C(C[C@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21)c1ccc(Cl)cc1 1170403 JUECCRJPDVSADK-HSZRJFAPSA-N 426.299 5.001 0 50 IKAA COc1cccc(NC(=O)c2cc(-c3ccccc3)nc3ccc(Br)cc23)c1 2088822 ZYHUGVGHHHJOFQ-UHFFFAOYSA-N 433.305 5.925 0 50 IKAA CCc1ccc(-c2nc(NC(=O)c3csc4c3CC[C@@H](C(C)(C)C)C4)sc2C)cc1 2755064 GBSVLGWCSDWHMY-GOSISDBHSA-N 438.662 7.146 0 50 IKAA O=C(Nc1ccc2c(c1)CCC2)c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12 2781983 VREOVKQZMOEIBY-UHFFFAOYSA-N 428.439 5.218 0 50 IKAA CC(C)c1ccc2oc(-c3cccc(NC(=O)c4ccc(Cl)cc4Cl)c3)nc2c1 2953467 XEUBAMGHSOLXPJ-UHFFFAOYSA-N 425.315 7.177 0 50 IKAA CCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O 3864183 QMMPQHZEHLOIKF-IRXDYDNUSA-N 429.538 5.038 0 50 IKAA CCCC[C@]1(C2CCCC2)Cc2cc(OCCCC(=O)O)c(Cl)c(Cl)c2C1=O 7992835 KHKGTPJPBOQECW-JOCHJYFZSA-N 427.368 6.343 0 50 IKAA in-vitro O=C(c1ccccn1)N(C1CC1)[C@@H](Cc1ccccc1)C1CCN(C[C@@H]2CC=CCC2)CC1 12281346 YKEKAGAVKIKMBH-YWEHKCAJSA-N 443.635 5.366 0 50 IKAA COc1cc([C@H]2CC(=O)Oc3[nH]nc(-c4ccccc4)c32)ccc1OCc1ccccc1F 12419609 GEZVUTFAACMJOP-LJQANCHMSA-N 444.462 5.244 0 50 IKAA COc1ccccc1-c1cc(C(=O)N2CCC(Cc3ccccc3)CC2)c2ccccc2n1 16392747 WQUIXRYMFOBSLP-UHFFFAOYSA-N 436.555 6.005 0 50 IKAA O=C(NC12CC3CC(CC(C3)C1)C2)c1cnn2c1N[C@@H](c1ccccc1)C[C@@H]2C(F)(F)F 16474429 YXUXTGVWZCXDOV-ZSEMMOBPSA-N 444.501 5.242 0 50 IKAA CCN(CC)c1ccc([C@]2(c3c(C)n(C)c4ccccc34)OC(=O)c3ccccc32)c(C)c1 71791048 LCGJEUAHECYSFW-LJAQVGFWSA-N 438.571 6.104 0 50 IKAA in-vitro CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC=C3[C@H]2CC[C@]2(C)[C@@H]3CC[C@H]2[C@H](C)CCCC(C)C)C1 257348093 BHZSLZOJNSDNOI-YJYOABTLSA-N 428.701 7.960 0 50 IKAA CC(=O)O[C@@H]1C(=O)[C@@H]2[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@]3(C)CC[C@H]2[C@@]2(C)CCCC[C@H]12 257350231 VTTIIPCPXXZOKN-DMQKPBIRSA-N 444.700 7.218 0 50 IKAA O=C(NCC1CCC(C(F)(F)F)CC1)N1CCC(c2nc3ccccc3s2)CC1 466620935 VQXLEPQWRDZDBM-UHFFFAOYSA-N 425.520 5.554 0 50 IKAA CC1(C)CCC[C@@]2(C)[C@@H]3C[C@@H]4CC[C@]3(C[C@]4(C)O)[C@H](OC(=O)/C=C/c3ccccc3)C[C@H]12 1772820266 MEPUSQCBPSPYRT-LNNCMZRWSA-N 436.636 6.405 0 50 IKAA COC(=O)c1c(C)oc2cc(Br)c(OCC(=O)c3ccc(Cl)cc3)cc12 623975 NNZIZUKDOPPTRF-UHFFFAOYSA-N 437.673 5.205 0 50 IKAA biogenic CC1=C(C(=O)OCC2CCCCC2)[C@H](c2ccccc2OCc2ccccc2)NC(=O)N1 844507 KGZGREMIGCIBBO-DEOSSOPVSA-N 434.536 5.017 0 50 IKAA COc1ccc2c(Cl)c(-c3nnc(SCC(=O)c4ccccc4)n3C)sc2c1 935569 ZDEZOWAOZLLYOL-UHFFFAOYSA-N 429.954 5.334 0 50 IKAA CCc1ccccc1NC(=O)c1ccc(OCC(=O)Nc2cc(Cl)cc(Cl)c2)cc1 955496 HGQSXJOTTLAOFE-UHFFFAOYSA-N 443.330 5.826 0 50 IKAA Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)COc1c(C)cc(Cl)cc1Cl 1185731 GITUCBVZOLPEDN-UHFFFAOYSA-N 442.302 5.831 0 50 IKAA CCOc1ccc(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(C)cc2)cc1 1254699 YVTBVQOBIFHQPC-UHFFFAOYSA-N 430.533 5.011 0 50 IKAA Cc1ccc(C(=O)[C@@H](C)OC(=O)c2cc(-c3ccccc3)nc3ccc(Cl)cc23)cc1 2079487 KXGYHGNZEVPTHF-QGZVFWFLSA-N 429.903 6.292 0 50 IKAA COc1ccc(/C=C/C(=O)N2c3ccccc3[C@@](C)(c3ccc(C)cc3)CC2(C)C)cc1 2279377 NRTDZUHMCHARHE-NGNWLEOVSA-N 425.572 6.538 0 50 IKAA O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCCC3)c1ccccc1 2287715 CSKSCZKIZFLUET-UHFFFAOYSA-N 446.597 5.691 0 50 IKAA O=C1N(Cc2cccc3ccccc23)c2ccc(Cl)cc2[C@@]1(O)c1c[nH]c2ccccc12 2846238 YWGDARGYYRVZLF-HHHXNRCGSA-N 438.914 5.757 0 50 IKAA Fc1ccccc1[C@H]1C2=C(N=C3NC=NN31)c1cc(Cl)ccc1O[C@@H]2c1cccs1 2917898 FRNCNCJPTPYWKG-LEWJYISDSA-N 436.899 5.345 0 50 IKAA CC(=O)c1ccc(NC(=O)c2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)cc1 3093627 KNYNLLZRBFTYIA-UHFFFAOYSA-N 443.506 6.419 0 50 IKAA CN1CCN(c2ccccc2NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)CC1 8671975 YHXAHURDOPRQCT-UHFFFAOYSA-N 430.335 5.258 0 50 IKAA COc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2ccccc2C(C)=O)c(F)c1 11662958 MVXVTEZBINHTOW-AREMUKBSSA-N 442.490 5.306 0 50 IKAA CC(=O)c1ccc(C(=O)N2CCC[C@@H](c3ncncc3-c3ccccc3Cl)C2)s1 12190610 ARTVGPJNEDFAET-OAHLLOKOSA-N 425.941 5.081 0 50 IKAA CCCCc1ncc(CN2CCC[C@H](c3[nH]ncc3-c3cccc(C(F)(F)F)c3)C2)[nH]1 23543012 VRZOVXGIENPZMO-KRWDZBQOSA-N 431.506 5.541 0 50 IKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@H]3C2CCCCC2)cc1 25576581 UHFYHZVFSDUZRR-GMAHTHKFSA-N 431.363 6.452 0 50 IKAA CCCc1c(OCCCCOc2ccc(CC(=O)O)cc2Cl)ccc(C(C)=O)c1O 45068830 ANKIPPPETBHPBI-UHFFFAOYSA-N 434.916 5.066 0 50 IKAA C[C@H](Cc1ccccc1F)N[C@H](C)C12C[C@H]3C[C@@H](CC(c4ccc(Cl)cc4)(C3)C1)C2 239338881 LJKDSICXYWWLOQ-GOGAZKCCSA-N 426.019 6.926 0 50 IKAA O=C(N[C@@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl)c1cnn2ccccc12 2325825046 BEACSKQDMZFFSZ-QFIPXVFZSA-N 438.314 5.095 0 50 IKAA Brc1cc(Br)c(CN(CCc2ccccc2)[C@@H]2CCOC2)s1 2325870196 MOYFMBWJCOMGDL-CQSZACIVSA-N 445.220 5.107 0 50 IKAA CCCn1c2ccccc2c2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)nc21 715041 LMRVUEMCGHVMTH-UHFFFAOYSA-N 445.470 5.139 0 50 IKAA COc1ccc(C(=O)COc2cc(C)cc3oc(=O)cc(-c4ccc(OC)cc4)c23)cc1 1123288 GIIRJRCNEQMNRD-UHFFFAOYSA-N 430.456 5.047 0 50 IKAA biogenic CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3ccc(Cl)cc3C)n2C)cc1 1142478 HSYGUOHIKRDAKO-OAHLLOKOSA-N 444.988 5.210 0 50 IKAA O=C(Nc1ccc(O)c(-c2nc3ccccc3o2)c1)c1ccc(-c2ccc(Cl)cc2)o1 1207070 BIJMTDWAVQDZGA-UHFFFAOYSA-N 430.847 6.366 0 50 IKAA O=C(Nc1ccc(I)cc1Cl)c1ccc(Cl)c(Cl)c1 1218408 DBAGSMGYVVWNQX-UHFFFAOYSA-N 426.468 5.504 0 50 IKAA COc1cccc(OCCSc2nc3sc(C)c(C)c3c(=O)n2-c2ccccc2)c1 1895541 IDPFBFUAJJDJMG-UHFFFAOYSA-N 438.574 5.244 0 50 IKAA CCOC(=O)c1c(Cl)nc(Cl)c(Cl)c1Nc1ccc(OC(F)(F)F)cc1 2191499 MBNCEJWAHICNHT-UHFFFAOYSA-N 429.609 5.861 0 50 IKAA CC[C@H]1CCc2c(sc(NC(=O)[C@H](CC)Oc3ccc(C)c(C)c3)c2C(=O)OC)C1 2777179 WUVXBKQJODUBRR-LPHOPBHVSA-N 429.582 5.463 0 50 IKAA COc1ccccc1-c1cc(C(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)c2ccccc2n1 2785396 FYVDUYJQHRNPEI-LJQANCHMSA-N 438.571 6.699 0 50 IKAA O=C(Nc1ccn(Cc2cccc(F)c2)n1)c1ccc(COc2ccccc2Cl)o1 2796529 UDGFAYLNNDCWMV-UHFFFAOYSA-N 425.847 5.148 0 50 IKAA O=C(O)Cc1sc(Nc2cccc(Cl)c2)nc1-c1ccc(Oc2ccccc2)cc1 2817940 RSEYNEJBOBGUKL-UHFFFAOYSA-N 436.920 6.627 0 50 IKAA Cc1c(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)cccc1-c1nc2ccccc2o1 2849768 NTPBLVGRZXAXER-AWEZNQCLSA-N 441.314 6.516 0 50 IKAA O=C(Nc1cccc(C(F)(F)F)c1)Nc1cnn(Cc2ccc(Cl)cc2Cl)c1 2859184 IQTNRCQXQOTEAA-UHFFFAOYSA-N 429.229 5.901 0 50 IKAA CCn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1SCc1ccc(C)cc1 2860647 VNJQOXNJIXQZLB-UHFFFAOYSA-N 435.380 5.387 0 50 IKAA aggregator Cc1cccc(-c2noc(CN(C(=O)[C@@H](C)Oc3ccc(C(C)(C)C)cc3)C(C)C)n2)c1 2862546 AQHGSLXHLPCSMB-LJQANCHMSA-N 435.568 5.547 0 50 IKAA Cc1cccc(-c2noc(CN(C(=O)[C@H](C)Oc3ccc(C(C)(C)C)cc3)C(C)C)n2)c1 2862547 AQHGSLXHLPCSMB-IBGZPJMESA-N 435.568 5.547 0 50 IKAA CCCC(=O)Nc1nc2ccc(NC(=S)NC(=O)c3ccc(C)cc3Cl)cc2s1 2885216 JUBKISUUEZNVDF-UHFFFAOYSA-N 446.985 5.124 0 50 IKAA C[C@H](NC(=O)c1c(NC(=O)c2ccccc2F)sc2c1CC[C@@H](C)C2)c1ccccc1 2974529 YRIKZZWYEPYQQT-CVEARBPZSA-N 436.552 5.755 0 50 IKAA COc1ccc([C@@H]2CC(c3cccs3)=NN2c2nc(C)c(C(C)=O)s2)cc1OC 4144125 LTPSQXWOMPPWOJ-INIZCTEOSA-N 427.551 5.089 0 50 IKAA CSC[C@H](C)N1CCC([C@H](Cc2ccccc2F)N(C)C(=O)c2ccsc2)CC1 11839969 BDYQPEMPWZYIGN-JTSKRJEESA-N 434.646 5.034 0 50 IKAA COc1ccc(-c2ccccc2NC(=O)[C@@H]2CCCN(Cc3ccc(F)c(OC)c3)C2)cc1 12747727 IKCBHHRRFCLVAC-OAQYLSRUSA-N 448.538 5.361 0 50 IKAA CCn1c(NC(=O)c2ccc(COc3c(F)c(F)cc(F)c3F)o2)nc2ccccc21 13640472 CIABUKRYRIZNJF-UHFFFAOYSA-N 433.361 5.037 0 50 IKAA Cc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4)CC3)c3cccc(C)c3n2)cc1C 17099665 CWKKNNFJHGIPHI-UHFFFAOYSA-N 435.571 5.789 0 50 IKAA CCn1ncc(-c2cc(C(F)(F)F)c3c(C4CC4)nn(-c4ccc(OC)cc4)c3n2)c1C 20604361 AKXPNASJXGCOIC-UHFFFAOYSA-N 441.457 5.517 0 50 IKAA Fc1ccccc1[C@H]1C2=C(N=C3NC=NN31)c1ccccc1O[C@H]2c1cccc(Cl)c1 25783794 QEIYBEYZJLEQCU-GOTSBHOMSA-N 430.870 5.283 0 50 IKAA C[C@]1(O)CC(=O)[C@H](C(=O)c2ccccc2)[C@H](c2ccc(Cl)cc2)[C@H]1C(=O)c1ccccc1 239378412 ORXBTMMYPIUXLC-TTZMFTMZSA-N 446.930 5.146 0 50 IKAA CO[C@@H]1C=C2CC[C@@H]3[C@H]4CC[C@@](O)(CSc5nccn5C)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1 245227313 BNOQCYMVNKKTQV-XTKXXMFCSA-N 430.658 5.221 0 50 IKAA biogenic CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC=C3C4=CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@H]32)C1 257349092 LKBQYPDBPYLWJW-PGISDNACSA-N 426.685 7.880 0 50 IKAA O=C(Nc1ccc(F)c(F)c1)c1ccc2c(c1)[C@H]1[C@@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2 1776003932 FTGWMAWRYWOGKN-KDGHCCDKSA-N 430.498 6.514 0 50 IKAA COc1cccc(-c2nc(-c3c[nH]c4cc(Cl)ccc34)[nH]c2-c2oc(C)cc(=O)c2O)c1 1776111781 PLXNMMHVVAKTCL-UHFFFAOYSA-N 447.878 5.521 0 50 IKAA CCc1ccc([C@@H](O)CN(Cc2ccccc2)C(=O)c2cc(Cl)c(F)cc2F)cc1 2325853020 AMUKLIHOQIOEEM-QHCPKHFHSA-N 429.894 5.557 0 50 IKAA COc1cccc(C(=O)Nc2cccc(C(=O)O[C@H](C)C(=O)c3cccc(Cl)c3)c2)c1 992478 USDIGJZNCNXQDE-OAHLLOKOSA-N 437.879 5.029 0 50 IKAA CCn1c(CCc2ccccc2)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 1111783 BUKXEVWGKQDYSU-UHFFFAOYSA-N 435.380 5.121 0 50 IKAA O=C(NCc1ccco1)Nc1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1 1161153 KPDZWZNSSDDFHR-UHFFFAOYSA-N 432.530 6.002 0 50 IKAA CC1(C)CC(=O)c2cc3c(N)c(C(=O)Nc4ccc(Br)cc4)sc3nc2C1 1162028 HJKDWHDCUBPLRE-UHFFFAOYSA-N 444.354 5.048 0 50 IKAA Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 1220161 QORGFVVGZCSOJC-UHFFFAOYSA-N 449.860 5.285 0 50 IKAA CCCSc1nnc2c(n1)O[C@H](c1cccc(Br)c1)Nc1ccccc1-2 2187969 FHJXOMSTPAACFZ-QGZVFWFLSA-N 429.343 5.306 0 50 IKAA CCOC(=O)[C@H](Oc1ccc2cc(-c3ccc(OC)cc3)c(=O)oc2c1)c1ccccc1 2586401 LYJJFSAWEXDBCK-XMMPIXPASA-N 430.456 5.152 0 50 IKAA COc1ccc(OC)c(NC(=O)c2cc(-c3ccc(OC)c(OC)c3)nc3ccccc23)c1 2750781 PGGJKIPLWJFZEP-UHFFFAOYSA-N 444.487 5.189 0 50 IKAA CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)Cn1c(COc2ccccc2)[n+](C)c2ccccc21 3878733 HACNGQQLOZYIEB-JLRUASKGSA-N 435.588 5.049 0 50 IKAA biogenic CC[C@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1OC)C12CC3CC(CC(C3)C1)C2 8856130 RYMXZBIYXVRKNB-UTNBAMHJSA-N 432.413 5.275 0 50 IKAA Cc1ccc(NC(=O)COc2ccccc2)c(NC(=O)c2ccc(Cl)cc2Cl)c1 9225076 SKGFKPIMQNFZLX-UHFFFAOYSA-N 429.303 5.572 0 50 IKAA O=C(c1ccccc1)[C@@H](Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)c1ccccc1 11692360 HYHLFHFPRMJRCH-LJAQVGFWSA-N 432.475 6.463 0 50 IKAA O=C(Nc1ccc2c(c1)ncn2C1CCCCC1)NC1c2ccccc2Oc2ccccc21 12377284 NLBBFEVNOREUJO-UHFFFAOYSA-N 438.531 6.558 0 50 IKAA Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccccc3C(F)(F)F)cc2)cc1 14154933 WAPQRKAWNDPTMH-UHFFFAOYSA-N 434.439 5.067 0 50 IKAA O=C(C1CC1)N1CCOc2c(O)cc(-c3cccc4c3Sc3ccccc3S4)cc2C1 14955614 AOUCZHQLYVWTJD-UHFFFAOYSA-N 447.581 5.806 0 50 IKAA Cc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC2=CC[C@H]3C[C@@H]2C3(C)C)CC1 15079361 FYABUQHODLHNKG-UNMCSNQZSA-N 433.600 5.465 0 50 IKAA Cc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2cnn(-c3ccc(F)cc3)c2)n1 19224490 BOSNPFUJYXJNDI-MHZLTWQESA-N 437.522 5.344 0 50 IKAA C=CCc1ccccc1OCCOc1ccc(/C=C2\SC(=S)N=C2O)cc1Cl 32671062 JJETVQLONZOSPM-UYRXBGFRSA-N 431.966 5.855 0 50 IKAA Cc1cc(=O)c(C2=Nc3cc(C(F)(F)F)ccc3S[C@H](c3ccc(O)cc3)C2)c(O)o1 199644498 SXQZYQDVYVXLOP-IBGZPJMESA-N 447.434 5.736 0 50 IKAA CC(C)(C)NC(=O)[C@@H]1[C@H]2C[C@@]3(Oc4ccc5ccccc5c42)N1c1ccccc1C3(C)C 215765074 CRSMIGCCDJDVOE-LLIYUYTPSA-N 426.560 5.497 0 50 IKAA O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccccc3)[C@H]2C(=O)N1c1cc(Cl)cc(Cl)c1 239425764 VFLVERBIEIQBPN-NJDAHSKKSA-N 439.298 5.045 0 50 IKAA Brc1ccc(C2=Nc3ccccc3C(c3ccccc3)(c3ccccc3)N2)cc1 253470878 HOHXXCBRQXUEIK-UHFFFAOYSA-N 439.356 6.423 0 50 IKAA CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3C=C(C)C4=C[C@@H](OC(C)C)CC[C@]4(C)[C@@H]3CC[C@@]21C 253499806 NZDFRHCQINXFLI-MEWBFINUSA-N 428.613 5.800 0 50 IKAA biogenic COC(=O)c1ccc([C@@H]2CC(=O)Nc3cccc4c3c2cn4Cc2cccc(F)c2)cc1 409415383 DQYCAMCXDOLDEP-FQEVSTJZSA-N 428.463 5.089 0 50 IKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CCC(C)C)[C@H](c3cnn(C(C)C)c3)C2=C1O 888089433 CDTKEUISRSVHCT-QHCPKHFHSA-N 445.567 5.315 0 50 IKAA C[C@H](c1ccccc1)n1c(SCc2csc(N(C)C3CC3)n2)nnc1-c1ccccc1 1875337834 GYFSAFNXQGGKEB-QGZVFWFLSA-N 447.633 5.902 0 50 IKAA CCC[C@H](CC1CCCC1)C(=O)N(C)C1CCC(Nc2ncnc3c2SCCC3)CC1 1875338332 UKXINNMOPWJGDO-QNGMFEMESA-N 444.689 5.693 0 50 IKAA COC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)Cc1c(C)nc2ccccc2c1-c1ccccc1 1875343755 TURZLKZBLVNJHO-OPXMRZJTSA-N 442.559 5.085 0 50 IKAA Cc1cc(C(=O)O)c(O)c(S(=O)(=O)Nc2cccc(Sc3ccc(Cl)cc3)c2)c1 2325853087 CTDZSEYZPSPSMG-UHFFFAOYSA-N 449.937 5.004 0 50 IKAA O=C(CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccccc1)c1ccco1 632100 ITMHKALMANXRJG-UHFFFAOYSA-N 444.537 5.682 0 50 IKAA O=C(Nc1ccc(F)cc1F)c1cnn2c1N[C@@H](c1cccs1)C[C@H]2C(F)(F)F 674636 LWPFUEWWXPFBDL-HIFRSBDPSA-N 428.386 5.135 0 50 IKAA O=C1C[C@H](c2cc3c(cc2Cl)OCO3)c2cc(Br)c3ccccc3c2N1 1026935 XRKSTSBAGRVIEV-GFCCVEGCSA-N 430.685 5.459 0 50 IKAA O=C(CSc1nnc(Cc2ccc(Cl)cc2)n1-c1ccccc1)NC1CCCCC1 1156713 BKXZFPGJBDSCFZ-UHFFFAOYSA-N 441.000 5.053 0 50 IKAA CCOc1cc(Br)c(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)cc1OC 1181192 YTDXTCSEICAWEY-ZDLGFXPLSA-N 448.338 5.093 0 50 IKAA Cc1cccc(NC(=O)CSc2ncnc3scc(-c4ccc(Cl)cc4)c23)c1 1913476 ZAPQQTUOWATTDS-UHFFFAOYSA-N 425.966 6.051 0 50 IKAA COc1ccc(C(=O)COC(=O)c2cc(-c3ccc(Cl)cc3)nc3c(C)cccc23)cc1 2079516 SGNQDGDMNZQORC-UHFFFAOYSA-N 445.902 5.912 0 50 IKAA COc1ccc(-c2csc(-c3nc(-c4ccc(OC)c(OC)c4)cs3)n2)cc1OC 2287542 DIBLCVODWNLDAR-UHFFFAOYSA-N 440.546 5.635 0 50 IKAA C[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccccc1C(=O)N[C@H](C)c1ccccc1 2838594 YYLOAVZAMJDMAI-SJORKVTESA-N 438.980 5.950 0 50 IKAA CCOc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)cc1 2874753 NKIIVJYKSCCOHF-UHFFFAOYSA-N 444.940 5.100 0 50 IKAA CCN(CC)C(=O)c1c(NC(=O)c2ccc(F)cc2)sc2c1CC[C@@H](C(C)(C)C)C2 4702089 QCRXXRHCEANMGX-MRXNPFEDSA-N 430.589 5.773 0 50 IKAA COc1cccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc(Cl)cc2Cl)c1 9210096 BISSNWOBCOYNKF-JTHBVZDNSA-N 425.315 6.244 0 50 IKAA CC[C@@H](Sc1nnc(Cc2ccccc2)n1-c1ccccc1)C(=O)Nc1ccccc1 9264521 PRMPCWRMGDIVSP-JOCHJYFZSA-N 428.561 5.368 0 50 IKAA Cc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(Cl)cc3Cl)c2)c(Cl)c1 9849869 OWGFPMXWQRKAEW-UHFFFAOYSA-N 433.722 6.460 0 50 IKAA COc1cccc(-c2cccc(NC(=O)C3CCN(C4Cc5ccccc5C4)CC3)c2)c1 11753462 PXPHVLWJLYODBP-UHFFFAOYSA-N 426.560 5.180 0 50 IKAA O=C(N[C@@H](CCn1ccnc1)c1ccccc1)c1ccc2oc(Cc3ccccc3)nc2c1 12433730 VZRYVNWDSACRTA-QHCPKHFHSA-N 436.515 5.177 0 50 IKAA Brc1ccc2c(c1)[C@H]1CC(c3ccccc3)=NN1[C@H](c1ccc3c(c1)OCO3)O2 19893350 HFPTUUXSQVVIBT-XXBNENTESA-N 449.304 5.420 0 50 IKAA COc1ccc(CN2CCC[C@@H](c3n[nH]cc3-c3ccc(Cl)cc3)C2)c(OC)c1OC 43136052 ZSMYPPSJGIUZBJ-QGZVFWFLSA-N 441.959 5.136 0 50 IKAA CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](Cc1cccc(Cl)c1)C(=O)O 149829116 JXNOFEKMNQOURS-QHCPKHFHSA-N 435.907 5.217 0 50 IKAA O=C(O)c1cc(Cl)cc2c1N[C@H](c1ccc(OC(F)(F)F)cc1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]21 247410367 PGWVIXVBAURRHU-IAEISPRFSA-N 437.845 6.233 0 50 IKAA COc1ccc(C(=O)N2c3c(OC)cccc3-c3c(ssc3=S)C2(C)C)cc1 1213421 FQPKDFZWYPGWOY-UHFFFAOYSA-N 429.588 6.119 0 50 IKAA CCCc1ccc(-c2c(C)sc(NC(=O)Nc3ccc(Cl)cc3)c2C(=O)OC)cc1 2089549 PKINZRRVJPEGAO-UHFFFAOYSA-N 442.968 6.760 0 50 IKAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccccc1I 2850578 AILGFDCPTPSDJQ-VIFPVBQESA-N 436.076 5.004 0 50 IKAA CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccccc3Cl)c2C(=O)N2CCCC2)C1 2983929 PNCVNXXMKQGJIV-HNNXBMFYSA-N 445.028 6.041 0 50 IKAA CC[C@]1(C)C[C@@](CCNCc2ccc(OC)c(OC)c2)(c2ccccc2OC)CCO1 4111099 LZCRRXFBCSZFKT-FTJBHMTQSA-N 427.585 5.109 0 50 IKAA biogenic CCCOc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)c1 6352135 STGNXXZMBCTOGP-UHFFFAOYSA-N 430.533 5.146 0 50 IKAA O=c1/c(=C\c2cccc(OCc3cccc4ccccc34)c2)sc2nc3ccccc3n12 8439261 MXOTWQKNPFGXII-PCLIKHOPSA-N 434.520 5.189 0 50 IKAA Cc1cccc(CNC(=O)c2oc3c(c2C)-c2nn(Cc4ccccc4Cl)cc2CC3)c1 8588599 BINIFMBYRSJNMO-UHFFFAOYSA-N 445.950 5.490 0 50 IKAA Cc1nc([C@@H](C)n2cnc3sc4c(c3c2=O)CC[C@@H](NC2CCCCCC2)C4)cs1 12218466 HDXCYOOUYHQURO-RHSMWYFYSA-N 442.654 5.002 0 50 IKAA CC(C)Oc1ccc([C@@H](CC(=O)O)NC(=O)C2c3ccccc3Oc3ccccc32)cc1 12401642 XYJOHJIPAWQZAO-OAQYLSRUSA-N 431.488 5.044 0 50 IKAA C[C@@H]1CN=C(N(C(=O)Nc2ccc(Cl)cc2)c2ccc(OC(F)(F)F)cc2)S1 12418104 WRQLQQTZVZPNHM-LLVKDONJSA-N 429.851 5.768 0 50 IKAA Cc1oc(-c2cccc(Oc3ccccc3)c2)nc1CN1CCN(c2ccccn2)CC1 15072175 UATHFBQKHWPINM-UHFFFAOYSA-N 426.520 5.160 0 50 IKAA Cc1cccc(-c2ccc(NC(=O)C3CCN(C(=O)[C@H]4C[C@@H]4c4ccccc4)CC3)cc2)c1 211069878 BQMUHOXYGUYLBA-SXOMAYOGSA-N 438.571 5.643 0 50 IKAA COCCn1c(=O)c(CN[C@@H](c2ccccc2)c2ccc(Cl)cc2)cc2cc(C)ccc21 299792916 HJNNHKLMFKJLCI-SANMLTNESA-N 446.978 5.489 0 50 IKAA Cc1ccccc1CCN1CCC(CN(C(=O)c2onc3c2CCCC3)C2CCCC2)CC1 426422023 RPYUHDYKUMCTQP-UHFFFAOYSA-N 449.639 5.201 0 50 IKAA C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)/C(=C/c3cccc(Cl)c3Cl)C[C@@H]12 1857525223 WHQRSVDLJNJCEK-JNUPOYINSA-N 449.462 6.751 0 50 IKAA O=C(Nc1cccc(SC(F)(F)F)c1)N1CCCC[C@@H]1c1cccc(C(F)(F)F)c1 1875305378 BXCLHVWWPIUPIX-QGZVFWFLSA-N 448.432 7.076 0 50 IKAA CCOc1cc(CC[C@@H](C)O)ccc1OCc1cccc2c(Br)cccc12 1875357885 ATFYLRBEGPWMII-MRXNPFEDSA-N 429.354 5.893 0 50 IKAA Nc1c(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)sc2nc3c(cc12)CCCCC3 688546 IMUMOSZQRGHLJR-UHFFFAOYSA-N 439.890 6.072 0 50 IKAA O=C(Nc1cccc(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)c1)c1ccco1 1064671 XRWACWKTNWJGJQ-UHFFFAOYSA-N 449.919 5.465 0 50 IKAA Cc1ccccc1CSc1nnc(-c2cccnc2)n1-c1ccc(Br)cc1 1088897 FTJHEVNLKIDAFB-UHFFFAOYSA-N 437.366 5.693 0 50 IKAA Cc1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c(C)c1 1120861 LUFWURKPZFGVHD-UHFFFAOYSA-N 430.617 5.648 0 50 IKAA CC(=O)c1cccc(NC(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)o2)c1 1125761 VSQVQBPPZFZKLX-UHFFFAOYSA-N 428.513 5.942 0 50 IKAA O=C(CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)N(c1ccccc1)c1ccccc1 1143188 AIUCLHLNRXWBMM-UHFFFAOYSA-N 447.585 5.320 0 50 IKAA Cc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1 1165674 UONUAIWYDJQPMJ-UHFFFAOYSA-N 435.936 5.078 0 50 IKAA O=C(Nc1ccc(NC(=O)c2cccc3ccccc23)cc1)c1ccc(Br)cc1 1208594 KVIMRYSIDONZCQ-UHFFFAOYSA-N 445.316 6.107 0 50 IKAA CC(C)COP(=O)(OCC(C)C)[C@H](Nc1ccccc1)c1ccccc1C(F)(F)F 1785978 ZEDWZALLYXESMO-NRFANRHFSA-N 443.446 7.354 0 50 IKAA CCOC(=O)c1c(NC(=O)COc2ccccc2C(C)(C)C)sc2c1CC[C@H](C)C2 1807808 DTMFNTJJPUDQHI-HNNXBMFYSA-N 429.582 5.365 0 50 IKAA COc1ccc([C@H](C)NCC[C@@H](c2ccc(OC(C)C)cc2)c2ccccc2OC)cc1 1820227 HJQQHUQIDZOELS-LVXARBLLSA-N 433.592 6.364 0 50 IKAA biogenic COc1ccccc1C(=O)NC(=S)Nc1cc(-c2nc3ccccc3s2)ccc1C 2064418 OGUSOTUVLNEPAI-UHFFFAOYSA-N 433.558 5.407 0 50 IKAA COc1ccc(-c2cc(C(=O)OCC(=O)c3cc(C)ccc3C)c3cccc(C)c3n2)cc1 2388882 KHUHNAZHUZUADC-UHFFFAOYSA-N 439.511 5.875 0 50 IKAA CCc1ccc(-c2cc(C(=O)Nc3c(F)c(F)c(F)c(F)c3F)c3ccccc3n2)cc1 2729703 QYZUYORGXVKJDC-UHFFFAOYSA-N 442.387 6.412 0 50 IKAA CCc1ccc(-c2nc(NC(=O)c3csc4c3CC[C@H](C(C)(C)C)C4)sc2C)cc1 2755065 GBSVLGWCSDWHMY-SFHVURJKSA-N 438.662 7.146 0 50 IKAA O=C(Nc1cnn(Cc2ccc(F)cc2)c1)c1cn(-c2ccccc2)nc1-c1ccccc1 2770196 NQKBHAJMOOTABW-UHFFFAOYSA-N 437.478 5.176 0 50 IKAA COc1cc(NC(=O)c2ccc(COc3ccc(Cl)c(C)c3)o2)ccc1OC(F)F 2795704 RKBYQTINPOPKGF-UHFFFAOYSA-N 437.826 5.683 0 50 IKAA CCCCCc1nc(N)nc(-c2nc(N)nc(CCCCC)c2CCCC)c1CCCC 5503121 UWSKNIOZVBMZPT-UHFFFAOYSA-N 440.680 6.249 0 50 IKAA Fc1ccc(-n2cc(CNCc3ccc4c(c3)OCO4)c(-c3ccccc3Cl)n2)cc1 12579841 MWQCOYFZFADVHN-UHFFFAOYSA-N 435.886 5.350 0 50 IKAA CC1(C)CCC[C@@H](N2CCC(n3nccc3NC(=O)Nc3ccccc3Cl)CC2)C1 12707662 LEJMSCQRYPYQPS-GOSISDBHSA-N 429.996 5.786 0 50 IKAA CCOC(=O)C1(Cc2cccc(C(F)(F)F)c2)CCN(Cc2c[nH]c3ccccc23)CC1 14962814 HAVDQUGPQJCHMC-UHFFFAOYSA-N 444.497 5.575 0 50 IKAA CC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C[C@@H]1c1ccco1 16944437 AVIBQVYHMOXFCZ-HXUWFJFHSA-N 431.879 5.139 0 50 IKAA CCn1nc(C)c(CN2CCC[C@@H](c3n[nH]cc3-c3cccc(C(F)(F)F)c3)C2)c1C 42995863 NUTLXFAIPGMDQC-GOSISDBHSA-N 431.506 5.308 0 50 IKAA Cc1ccc(NC(=O)[C@]23C(=O)Oc4ccccc4[C@@H]2[C@]3(C)C(=O)c2ccc(Cl)cc2)cc1 251260440 FYMSBJFVTRXSRW-QGDZQMKYSA-N 445.902 5.179 0 50 IKAA C[C@](O)(c1cccc(C(F)(F)F)c1)c1nc(-c2cccnc2Oc2ccccc2)no1 253427907 BELUJHPQCVSPDS-NRFANRHFSA-N 427.382 5.199 0 50 IKAA CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@@]4(C)[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@H]4C3=CC[C@H]2C1 257348105 BLGIZCMIOHIMNJ-BDWGKKRLSA-N 438.696 7.902 0 50 IKAA CC(=O)OCCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C=C[C@]12C 257348115 BNTFAVVBPCPTKY-WWTHFBDISA-N 444.656 6.332 0 50 IKAA CC(=O)N(c1nc(CN2CC[C@@H](C)Sc3ccc(C(F)(F)F)cc32)cs1)C1CC1 328595551 XYTGFUCMZUPUTA-GFCCVEGCSA-N 441.544 5.568 0 50 IKAA CC(C)c1nc(Cl)cc(=NC[C@@H]2C[C@H](C)N(C(=O)C[C@@H]3CCC[C@H]4CCCC[C@@H]34)C2)[nH]1 1875337642 CEPFRKFHDQMUFU-JRSUCEMESA-N 447.067 5.321 0 50 IKAA CC(C)Oc1ccc2c(c1)[C@H](OC(=O)[C@@H]1CCc3nnc(-c4ccc(F)cc4)n3C1)CCC2 1875343739 SRGCCVNXHWRDJU-AUSIDOKSSA-N 449.526 5.055 0 50 IKAA Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)N1CCC(Oc2ccc(Cl)cc2)CC1 2325822722 KVVWNNDTTWYZNR-UHFFFAOYSA-N 447.387 6.109 0 50 IKAA O=C(CSc1ncnc2sc(-c3ccccc3)cc12)Nc1ccc(F)c(Cl)c1 710392 LUSVORXULIQHAB-UHFFFAOYSA-N 429.929 5.882 0 50 IKAA CC[C@H]1CCCCN1C(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl 829560 JLJRZKJHRJTXHG-NSHDSACASA-N 442.894 5.535 0 50 IKAA O=C(NCc1ccc(Cl)cc1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccccc1)N2 865665 SRBPZOCFAMXIDZ-AEFFLSMTSA-N 434.849 5.127 0 50 IKAA COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N[C@H](C)c3ccccc3)n2)cc1 890702 GNQGDNUEYCQBKH-CQSZACIVSA-N 447.482 5.141 0 50 IKAA S=C(Nc1ccccc1)Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1 1163766 GEECSFUSFCALJO-UHFFFAOYSA-N 434.528 5.563 0 50 IKAA Cc1c(Cc2ccccc2)c(=O)oc2cc(OCc3c(Cl)cccc3Cl)ccc12 1797588 NJIOUMCCOWNBDM-UHFFFAOYSA-N 425.311 6.578 0 50 IKAA COc1ccc(C(=O)[C@@H](OC(=O)c2ccc3c(c2)-c2ccccc2C3=O)c2ccccc2)cc1 2078584 POFRBVVRPKTVRN-NDEPHWFRSA-N 448.474 5.688 0 50 IKAA C[C@H](NC(=O)c1ccccc1NC(=O)CCSc1ccc(Cl)cc1)c1ccccc1 2093748 BJZKODHXBSHDKP-KRWDZBQOSA-N 438.980 5.952 0 50 IKAA COc1cccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(Cl)cc4)ccc3o2)c1 2257768 GFBMCDGOSJGVAI-UHFFFAOYSA-N 437.908 5.284 0 50 IKAA CCCCc1ccc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2CC)cc1 2322917 HALHMNYPIXWLCO-UHFFFAOYSA-N 429.611 5.168 0 50 IKAA Cc1cc(C)cc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)Oc2ccccc2)c1 2860266 RCZLWHIVJXPYOS-DEOSSOPVSA-N 427.504 5.123 0 50 IKAA biogenic CC(C)(C)c1ccc([C@@H](N2CCCCC2)[P@@](=O)(c2ccccc2)N2CCCCC2)cc1 8306328 NGUXLPQALAJFEY-HVNZXBJASA-N 438.596 6.558 0 50 IKAA COc1ccc2nc(SCC(=O)Nc3cc4oc5ccccc5c4cc3OC)[nH]c2c1 8758519 IYIHWKWHCOGWKA-UHFFFAOYSA-N 433.489 5.210 0 50 IKAA CN(CCCN1c2ccccc2CCc2ccccc21)c1nc(-c2ccc(F)cc2)cs1 8815918 WXVNNVNFUXARIT-UHFFFAOYSA-N 443.591 6.712 0 50 IKAA CC(C)CCN[C@H]1CCc2c(sc3ncn(Cc4cccc(C(F)(F)F)c4)c(=O)c23)C1 14981524 ROXXAIACSIZVSI-KRWDZBQOSA-N 449.542 5.018 0 50 IKAA COc1cc2c(cc1OC)C1(CCOCC1)CN=C2CC(c1ccccc1)c1ccccc1 16671113 JVDZQWFGQWUFLS-UHFFFAOYSA-N 441.571 5.777 0 50 IKAA Clc1ccc(OC/C=C2\Oc3ccc(Cl)cc3[C@H]2N2CCOCC2)c(Cl)c1 19770709 FHHSQACDRWHZBS-CHAWVXOGSA-N 426.727 5.375 0 50 IKAA CCOC(=O)/C=C(/C)N1N=C2/C(=C/c3ccc(F)cc3)CCC[C@@H]2[C@H]1c1ccc(F)cc1 22023135 BYYWEIYBQNVJNG-JBNQSMSGSA-N 436.502 6.028 0 50 IKAA FC(F)(F)c1cc(NC(=S)N[C@@H]2CCCC[C@H]2N2CCCC2)cc(C(F)(F)F)c1 211392845 BSICYYMKFDEOFB-HZPDHXFCSA-N 439.469 5.418 0 50 IKAA CC(=O)N[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 253612120 NIJKPJNXBCARQP-XDFXEABYSA-N 427.717 7.533 0 50 IKAA Fc1cccc([C@H]2Cn3cnc(-c4nc(-c5cccc(C(F)(F)F)c5)no4)c3CO2)c1 263616379 IJCTWSAMYRBZBS-QGZVFWFLSA-N 430.361 5.030 0 50 IKAA CCc1ccc2oc(C(=O)Nc3ccc(C)c(S(=O)(=O)N4CCCCC4)c3)c(C)c2c1 334161580 CKGAWCMXTJNZEA-UHFFFAOYSA-N 440.565 5.039 0 50 IKAA Cc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1Br 445559518 TYFYDULPSKKIJY-UHFFFAOYSA-N 441.354 5.345 0 50 IKAA Cc1cc(OS(=O)(=O)c2cc(Cl)c(Cl)cc2Br)cc(C)c1Cl 1875302670 BEPOTKNOKJLPIK-UHFFFAOYSA-N 444.561 5.794 0 50 IKAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)NC3CCCCCC3)ccc2Cl)c(C)c1 1065958 XJUZHMPMCUJCHO-UHFFFAOYSA-N 434.989 5.210 0 50 IKAA CC[C@H](Oc1ccccc1F)C(=O)Nc1nnc(SCc2ccccc2Cl)s1 1079594 XJRJJPMRKMUKAP-HNNXBMFYSA-N 437.949 5.419 0 50 IKAA Cc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccc(-c3cccc(Cl)c3C)o2)c1 1185213 FUSSFKFLTQLDFI-UHFFFAOYSA-N 444.918 6.721 0 50 IKAA Cc1ccc(C(=O)[C@H](OC(=O)COc2ccc(Cl)cc2Cl)c2ccccc2)cc1 1846595 NQCINJNNGLYMCP-HSZRJFAPSA-N 429.299 5.848 0 50 IKAA COc1ccc(/C=C/C(=O)N2c3c(C)cccc3-c3c(ssc3=S)C2(C)C)cc1 2079851 PEBILDHTCIVOTR-JLHYYAGUSA-N 439.627 6.818 0 50 IKAA CC(C)(C)CC(C)(C)c1ccc(O)c(Sc2cc(C(C)(C)CC(C)(C)C)ccc2O)c1 2556458 WQYFETFRIRDUPJ-UHFFFAOYSA-N 442.709 8.677 0 50 IKAA in-vitro Cc1cccc(C(=O)Oc2ccc(OC(=O)c3cccc(C)c3)c(Br)c2)c1 2923823 HQFORZKRJHXMBZ-UHFFFAOYSA-N 425.278 5.504 0 50 IKAA Clc1cccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4cccs4)=NN32)c1 9457027 VAMUOLJAIJQGGF-FXAWDEMLSA-N 445.769 6.406 0 50 IKAA C[C@H](NC(=O)C1CCC1)c1nnc(SCC2CCCCC2)n1-c1cccc(Cl)c1 12190825 KZCIOWPNVREGCP-HNNXBMFYSA-N 433.021 5.570 0 50 IKAA CCCC[C@H](CC)COP(=O)(OC[C@@H](CC)CCCC)OC[C@H](CC)CCCC 12358603 GTVWRXDRKAHEAD-KMDXXIMOSA-N 434.642 8.794 0 50 IKAA biogenic Cc1cccc(-n2c(=S)[nH]c(=O)c3c(C(F)(F)F)cc(-c4ccc(C)s4)nc32)c1 20604774 HZOXKGCISXEDDT-UHFFFAOYSA-N 433.480 5.807 0 50 IKAA Cc1cc2nc(-c3ccc(C)c(NC(=O)c4ccc(Cl)cc4Cl)c3)oc2cc1C 21578530 PKTLQNUBNFHFAD-UHFFFAOYSA-N 425.315 6.979 0 50 IKAA O=C(O)[C@@H]1CCCN(CCO[C@@H](c2ccccc2)c2ccc(Cl)c(C(F)(F)F)c2)C1 216008566 JKIRRUZTMFSVDW-XLIONFOSSA-N 441.877 5.261 0 50 IKAA C[C@@H]1CC[C@@H]2C(=O)N(c3cccc(C(=O)Oc4ccc(Cl)cc4Cl)c3)C(=O)[C@H]2C1 239403037 RLDHEJRFLYLOHX-DQYPLSBCSA-N 432.303 5.138 0 50 IKAA Cc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccccc2)c(C)c1 623001 KNENJPOWCFQTFV-UHFFFAOYSA-N 428.561 5.206 0 50 IKAA CCOC(=O)c1cc([C@@H](C)c2ccccc2)sc1NC(=O)c1nn(CC)cc1Cl 653997 QMLNRZQCCJWGJL-ZDUSSCGKSA-N 431.945 5.199 0 50 IKAA CC(=O)c1ccc(OC(=O)COc2ccc(-c3ccccc3)cc2Br)cc1 959378 WERPJVVGMKAMDC-UHFFFAOYSA-N 425.278 5.303 0 50 IKAA Cc1[nH]c2c(C)cccc2c1CCNC(=O)c1cc2cc(Cl)cc(Cl)c2oc1=O 1075059 WGQPKKQGHBNNIP-UHFFFAOYSA-N 429.303 5.170 0 50 IKAA Cc1ccc(-c2nc3ncccc3o2)cc1NC(=S)NC(=O)c1cc2ccccc2o1 1177166 LYJBVUZPVOMSKC-UHFFFAOYSA-N 428.473 5.071 0 50 IKAA Cc1ccc(-c2nc3ncccc3o2)cc1NC(=S)NC(=O)/C=C/c1ccc(Cl)cc1 1181480 OJGSUBFIJQMIRT-YRNVUSSQSA-N 448.935 5.378 0 50 IKAA CCOC(=O)c1c(NC(=O)CCCOc2ccc(Cl)cc2Cl)sc(C)c1C 1946655 OBMBBVUZRMCXQY-UHFFFAOYSA-N 430.353 5.646 0 50 IKAA Cn1c(SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)nnc1-c1ccccc1 2841055 GNTCDUOGMOXTNB-UHFFFAOYSA-N 427.744 5.173 0 50 IKAA O=C(Nc1ccc(Cl)c(Cl)c1)OCCOc1c(Cl)cc(Cl)cc1Cl 3099559 XAVGXGFOMFTKIN-UHFFFAOYSA-N 429.514 6.581 0 50 IKAA CC1(C)CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 3964578 PSZDOEIIIJFCFE-OSQDELBUSA-N 442.728 7.141 0 50 IKAA endogenous,in-man C[C@@H](NC(=O)C1CCN(Cc2cccc(OCc3ccccc3)c2)CC1)c1ccccc1 4670395 WWKISNBPANMMPB-JOCHJYFZSA-N 428.576 5.355 0 50 IKAA O=C1C[C@@H](c2nc3ccccc3n2CCOc2ccccc2)CN1c1cccc2ccccc12 8756276 RBDNPNMZGJRAKR-JOCHJYFZSA-N 447.538 5.789 0 50 IKAA Cc1ccc(C(=O)N2CCC(C(=O)Nc3ccc(OCc4ccccc4)cc3)CC2)cc1 9846162 GJPBAHMDYFKGFO-UHFFFAOYSA-N 428.532 5.065 0 50 IKAA CCC[C@H](NC(=O)CCc1nnc(-c2ccc(-c3ccccc3)cc2)o1)c1ccccc1 12072865 HYDSYSPBKZHKED-DEOSSOPVSA-N 425.532 5.994 0 50 IKAA Clc1ccc2c(c1)[C@@H]1CC(c3ccc(Br)cc3)=NN1[C@@H](c1ccccc1)O2 36372520 IMALJVZAXDXOPP-RBBKRZOGSA-N 439.740 6.345 0 50 IKAA O=C(O)[C@H]1CS[C@H](c2ccc(F)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 958528047 PDYPAFFRUALSOJ-DHIUTWEWSA-N 449.503 5.275 0 50 IKAA O=C(O)c1ccc(-c2ccc(Oc3cccc(C(F)(F)F)c3)cc2)cc1C1(C(=O)O)CC1 2325853176 GLYXQFBQCFXSDZ-UHFFFAOYSA-N 442.389 5.979 0 50 IKAA Cc1cc(NC(=S)NC(=O)c2ccccc2)ccc1NC(=O)c1cc2ccccc2o1 1113619 OQTWEIYTIBYLKC-UHFFFAOYSA-N 429.501 5.120 0 50 IKAA O=C(Nc1nnc(SCc2ccc(Cl)cc2)s1)c1ccccc1Br 1146362 IFDGLZYNCIXCPH-UHFFFAOYSA-N 440.775 5.499 0 50 IKAA Cc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3cccc4ccccc34)c3ccccc32)c(C)c1 1149796 TWXKOWVLNIGROE-GDLZYMKVSA-N 435.523 5.464 0 50 IKAA O=C(Nc1cc(Cl)cc(Cl)c1)c1cc(I)ccc1Cl 1186009 HBIMNIQUSDPXKF-UHFFFAOYSA-N 426.468 5.504 0 50 IKAA COc1ccc(CC(=O)Nc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)cc1OC 1208399 YXYFTUAVFIRCMI-UHFFFAOYSA-N 446.547 5.435 0 50 IKAA C[C@H]1CCc2c(sc(NC(=O)CCCOc3ccc(Cl)cc3Cl)c2C(N)=O)C1 1779496 XGGPZTDCYSXFJW-NSHDSACASA-N 441.380 5.076 0 50 IKAA CCn1c(SCC(=O)c2ccc3c(c2)Cc2ccccc2-3)nnc1-c1ccc(N)cc1 2200056 ZBHFBINZKBCKBL-UHFFFAOYSA-N 426.545 5.093 0 50 IKAA CC(C)(C)C1CCC(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccco4)nc23)CC1 2782353 HNQWIMCZMWHDNU-UHFFFAOYSA-N 434.462 5.343 0 50 IKAA CC(C)(C)c1ccc(NC(=O)Nc2nnc(Cc3cccc(Br)c3)s2)cc1 2828159 XKTZOCSGDHYRNB-UHFFFAOYSA-N 445.386 5.833 0 50 IKAA COc1ccc(C2=NN(c3cccc(C(F)(F)F)c3)[C@@H](c3ccc(OC)cc3)C2)cc1 8386744 UCFUGLYTZVPZHR-HSZRJFAPSA-N 426.438 6.078 0 50 IKAA COc1ccc(NC(=O)[C@@H]2CC23CCN(Cc2ccc(OC(C)C)cc2)CC3)cc1Cl 11911010 FTXRUSFUZMRYDF-NRFANRHFSA-N 442.987 5.377 0 50 IKAA COc1ccc(Cl)cc1NC(=O)CC[C@@H]1CCCN(C(=O)c2cc3ccccc3[nH]2)C1 11957858 MPQVXGRTOIOKNG-INIZCTEOSA-N 439.943 5.101 0 50 IKAA CC(=O)c1ccc(NC(=O)/C(=C\c2ccccc2)NC(=O)c2cccc3ccccc23)cc1 12380122 HOQKHLIPOSHUTG-NLRVBDNBSA-N 434.495 5.452 0 50 IKAA COCc1ccc(CN2CCC[C@H](C(=O)Nc3cccc(-c4cc5ccccc5[nH]4)c3)C2)o1 12441107 FPPXPTAGJUQXJI-NRFANRHFSA-N 443.547 5.425 0 50 IKAA COc1cccc(-c2cc3c(c(OC)c2)OCCN(Cc2cc4ccccc4s2)C3)n1 14983428 BCPDEDQQQTTZNA-UHFFFAOYSA-N 432.545 5.375 0 50 IKAA Cc1ccc(CN2CCC(O)(c3ccc4oc(C(=O)N5CCCCC5)cc4c3)CC2)c(C)c1 14992917 KHVAJLBZGPGRPY-UHFFFAOYSA-N 446.591 5.159 0 50 IKAA Clc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc(Br)cc2)cc1 17445229 FUTWXPSZLPRXIS-RBBKRZOGSA-N 439.740 6.345 0 50 IKAA COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@@]4(C)C3=CC(=O)[C@]12C 25555476 XRLBQELEYBVDHJ-UUCGRKCLSA-N 444.612 5.265 0 50 IKAA COc1cccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(F)cc4)=NN23)c1OC 25582564 PXEZZSDQPQEYKI-YKSBVNFPSA-N 438.886 5.739 0 50 IKAA Cc1cccc(N2CCN([C@H](C)C(=O)Nc3ccc(OCc4ccccc4)cc3)C[C@H]2C)c1 241132817 JLYCXJWRLSBINT-DHIUTWEWSA-N 443.591 5.112 0 50 IKAA O=C(O)c1ccc2[nH]c3c(c2c1)CN(C(=O)OCC1c2ccccc2-c2ccccc21)CC3 328599173 QGFNRBMCMRLCRK-UHFFFAOYSA-N 438.483 5.173 0 50 IKAA C[C@H](NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)c1ccc2c(c1)CC(=O)N2C 728256215 YJXOUAJYYIMRNR-HNNXBMFYSA-N 438.449 5.382 0 50 IKAA CCOc1cc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc(OCC)c1OCC 1158868 JBBWKOFHHZVZDW-UHFFFAOYSA-N 431.838 5.807 0 50 IKAA COc1ccc([C@H](CNC(=O)c2cccc(C(F)(F)F)c2)Cc2ccccc2)cc1OC 1428804 DGGJSYPMCVOZSZ-FQEVSTJZSA-N 443.465 5.479 0 50 IKAA O=C(COc1ccc2oc(-c3ccccc3)cc(=O)c2c1)Nc1ccc(Cl)c(Cl)c1 1977965 KIVMJXQBEWXOOA-UHFFFAOYSA-N 440.282 5.784 0 50 IKAA NC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)Cc1ccc(Br)cc1 2101242 AXEWFGBZWUWMCZ-UHFFFAOYSA-N 449.757 5.111 0 50 IKAA O=C1N[C@@H](c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)Nc2ccccc21 2166697 KIKZPBWISDGSMB-MHZLTWQESA-N 436.511 5.699 0 50 IKAA CCOc1ccc2c(c1)-c1c(sn(-c3ccc(-c4ccccc4)cc3)c1=S)C(C)(C)N2 2260805 WKQDFNIHGJTPES-UHFFFAOYSA-N 444.625 7.662 0 50 IKAA COc1ccc(-c2cc(C(=O)O[C@H](C)C(=O)c3ccc(C)cc3)c3cc(C)ccc3n2)cc1 2578196 JCJAGBAKDIHQIL-LJQANCHMSA-N 439.511 5.955 0 50 IKAA CC(C)Oc1cccc(C(=O)NC(=S)Nc2ccccc2-c2nc3ccccc3s2)c1 2880062 FOUQBAQXMSMXHZ-UHFFFAOYSA-N 447.585 5.877 0 50 IKAA O=C(Nc1ccc2oc(-c3ccc4ccccc4c3)nc2c1)c1ccc(Cl)cc1Cl 2938852 QINLCEZQZZEQTL-UHFFFAOYSA-N 433.294 7.207 0 50 IKAA CCCCCSc1nnc2c(n1)O[C@@H](c1ccc(C)s1)N(C(C)=O)c1ccccc1-2 8606317 PFFQTDSBDVSHHQ-NRFANRHFSA-N 440.594 5.635 0 50 IKAA Cc1cccc(NC(=O)c2c(NC(=O)CCC(=O)O)sc3c2CC[C@@H](C(C)(C)C)C3)c1 9994995 QSLPKEKBAKXEID-OAHLLOKOSA-N 442.581 5.263 0 50 IKAA O=C(c1ccccn1)N(C1CC1)[C@@H](Cc1ccccc1)C1CCN(C[C@H]2CC=CCC2)CC1 12281344 YKEKAGAVKIKMBH-CUBQBAPOSA-N 443.635 5.366 0 50 IKAA Fc1ccc(OC2=CCN(CCCN(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 39281602 ORAFXRPIMNAPTG-UHFFFAOYSA-N 438.493 6.301 0 50 IKAA Cc1ccc(CN2CCOc3c(cc(-c4ccccc4C)cc3O[C@@H]3CCOC3)C2)s1 55358518 QUOHWGHRWLLVKE-JOCHJYFZSA-N 435.589 5.594 0 50 IKAA Cc1ccc([C@H](O)[P@](=O)(O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c2ccc(N(C)C)cc2)cc1 239434009 YWKQZWIISXPLLT-JNSHDIIGSA-N 443.568 6.133 0 50 IKAA COc1ccc(C2=NN(C(=O)c3ccco3)[C@H](c3ccc(F)c(Cl)c3)C2)cc1OC 242038622 VMNXQNSQQVYCIY-SFHVURJKSA-N 428.847 5.081 0 50 IKAA O=C(Nc1ncc(Br)c(Cl)c1Br)c1ccnc2ccccc12 408517049 XDJNAZHVDQBYLC-UHFFFAOYSA-N 441.510 5.061 0 50 IKAA COc1ccc(CCC(=O)N2CCCC[C@@H]2c2ncc(-c3cccc(F)c3)[nH]2)cc1Cl 498245485 XZOZXWSCVRHMBR-OAQYLSRUSA-N 441.934 5.564 0 50 IKAA Cc1ccc(N2CCOC2=O)cc1NC(=O)N1CCc2ccccc2[C@@H]1Cc1ccccc1 786117347 RHHKLOWMYYZYMU-VWLOTQADSA-N 441.531 5.326 0 50 IKAA C[C@@H]1CC[C@@H]2[C@H](C)[C@@H]3[C@H](C[C@@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)OCN2C1 1772492027 GRMUAQMHJKQVFL-XZWHFZJWSA-N 427.673 5.629 0 50 IKAA COc1nc(C(F)(F)F)ccc1COC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 2325866927 FDSXIEQINLWXPX-UHFFFAOYSA-N 439.474 5.767 0 50 IKAA O=C(Nc1ccc2c(c1)OCCO2)c1cccc(COc2cc(Cl)ccc2Cl)c1 673488 TZXSSVXLWZFEFY-UHFFFAOYSA-N 430.287 5.596 0 50 IKAA Cc1cc(O)c(C2=Nc3ccccc3S[C@@H](c3ccccc3Br)C2)c(=O)o1 752656 JBQINTSJVVCUPP-LJQANCHMSA-N 442.334 5.774 0 50 IKAA Cc1ccc(NC(=O)[C@H](C)Sc2nc(-c3ccc(C)cc3)nc3c2COC(C)(C)C3)cc1 1060948 ZOPNLERRDCKIOX-SFHVURJKSA-N 447.604 5.731 0 50 IKAA COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc(-c2nc3ccccc3o2)cc1 1174414 UGMKLFJMNWXEKR-UHFFFAOYSA-N 437.908 5.284 0 50 IKAA Fc1ccccc1[C@@H]1C2=C(N=C3N=CNN31)c1ccccc1O[C@@H]2c1ccccc1Cl 2253762 NGXMDLYUDFURFW-DHIUTWEWSA-N 430.870 5.283 0 50 IKAA O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc2ccccc2c1 2585882 WMWTTXWFWZKELH-SANMLTNESA-N 437.495 5.894 0 50 IKAA S=C(c1ccc(OCc2cccc3ccccc23)c(Br)c1)N1CCCC1 2866360 QQANCKHRDKWTMD-UHFFFAOYSA-N 426.379 5.953 0 50 IKAA O=C(CSc1nnc(NC(=O)c2ccc3c4c(cccc24)CC3)s1)c1ccccc1 2867149 CNGNPFQUJOMYAS-UHFFFAOYSA-N 431.542 5.017 0 50 IKAA Fc1cccc(-c2nnc(SC(c3ccccc3)c3ccccc3)n2-c2ccccc2)c1 2870305 CVCWJVPNRAXHGW-UHFFFAOYSA-N 437.543 6.955 0 50 IKAA COc1ccc(C2=NN(C(=O)c3ccco3)[C@H](c3c(F)cccc3Cl)C2)cc1OC 9419099 OQYHKFAWONMHKP-KRWDZBQOSA-N 428.847 5.081 0 50 IKAA O=C(/C=C\c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1)N1CCCCC1 11024100 CLWUYTGIBRKIRP-KAMYIIQDSA-N 436.353 5.328 0 50 IKAA S=C(Nc1ccn(Cc2ccc(Cl)c(Cl)c2)n1)Nc1cccc(Cl)c1Cl 13330374 PUVYQLKXBFPHDK-UHFFFAOYSA-N 446.190 6.354 0 50 IKAA Cc1ccccc1CN1CC[C@H](N(C)Cc2csc(-c3cccs3)n2)CCC1=O 14977762 AOUKYHNZVXFZKW-HXUWFJFHSA-N 425.623 5.193 0 50 IKAA Cc1ccc(C(=O)N(Cc2cccc(OCCc3ccsc3)c2)C[C@@H]2CCCO2)cc1 14998902 SUJINDONZDTAOF-VWLOTQADSA-N 435.589 5.499 0 50 IKAA Cc1cc(Cl)ccc1OCCCc1nnc(S)n1-c1ccc(Cl)c(Cl)c1 17096167 YVQJOOOOHJNMFM-UHFFFAOYSA-N 428.772 5.836 0 50 IKAA Cc1cccc(NC(=S)NC[C@]2(C)CCC[C@@]3(C)c4ccc(C(C)C)cc4CC[C@@H]23)c1 229603012 ZPKXLQBCQBJDQU-MYKRZTLLSA-N 434.693 7.115 0 50 IKAA CC(=O)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 255262154 RCXANGLYPFOYKX-XKBWVVSFSA-N 428.701 7.038 0 50 IKAA biogenic CC(=O)O[C@H]1CC[C@@]2(C)C(=C[C@@H](O)[C@H]3[C@H]2CC[C@]2(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@H]32)C1 257349741 QRSNTERZEKNKIZ-XSSHXMBYSA-N 444.700 6.930 0 50 IKAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CCC[C@H](CC(C)C)C3)c12 1875317507 ABYNLRCWLVJNLI-MRXNPFEDSA-N 445.485 6.115 0 50 IKAA CCc1cc(N2CC[C@H](C)[C@H](NC(=O)[C@@H](CC)CC3CCCCC3)[C@@H]2C)nc(CC)n1 1875337055 QVGLZJONGNJPLQ-DDLLOKISSA-N 428.665 5.318 0 50 IKAA Cc1ccc(Oc2ccc(NC(=O)c3cc4c(C(F)(F)F)nn(C)c4s3)cn2)cc1 2325876079 KBPNWZPFCRUUST-UHFFFAOYSA-N 432.427 5.402 0 50 IKAA Cc1cc2nc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(F)cc4)c3)oc2cc1C 980430 CUKQEJLGGVIWAQ-UHFFFAOYSA-N 433.508 5.686 0 50 IKAA Cc1cc(Cl)ccc1OCC(=O)Nc1cccc(NC(=O)c2cccc(Cl)c2)c1 1207382 BRKBFKJXKUIKHD-UHFFFAOYSA-N 429.303 5.572 0 50 IKAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4ccc(Cl)cc4)c3n2)cc1 2770557 AKCHXXVZPIQKTD-UHFFFAOYSA-N 428.826 5.248 0 50 IKAA Cc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)N2[C@@H](C)CCC[C@@H]2C)cc1C 2838641 MXHBKSZPZHYULX-SFTDATJTSA-N 448.636 5.357 0 50 IKAA CCc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccccc2Cl)cc1 2862383 HKWNEJNPCBVZTI-XMMPIXPASA-N 443.930 6.063 0 50 IKAA O=C(CCCCCN1C(=O)c2ccccc2C1=O)Nc1ccc(Cl)c(C(F)(F)F)c1 2879730 OZFURHSYUWGCHB-UHFFFAOYSA-N 438.833 5.154 0 50 IKAA COc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4cccs4)=NN32)cc1 7060067 QKMQPWRNLSJQFC-RXVVDRJESA-N 441.350 5.762 0 50 IKAA COc1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(C)cc4)=NN32)cc1OC 9042008 RPSKPZUATCCQOV-SQJMNOBHSA-N 434.923 5.908 0 50 IKAA Cc1cc(C)n(-c2nc3cc(Cl)c(Cl)cc3nc2Nc2ccc3c(c2)OCO3)n1 12446058 BWNYFYKQEHXXDZ-UHFFFAOYSA-N 428.279 5.211 0 50 IKAA COc1ccc(NC(=O)N2CCC[C@H](C(=O)c3ccc4c5c(cccc35)CC4)C2)c(C)c1 12704835 HPAWBJBPGIMJQJ-FQEVSTJZSA-N 428.532 5.382 0 50 IKAA Fc1cccc(Cl)c1Cn1ccc(NC(=S)Nc2cc(Cl)cc(Cl)c2)n1 13330340 KLXPORVRUYNLEE-UHFFFAOYSA-N 429.735 5.840 0 50 IKAA COCCCn1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccc(Cl)c(Cl)c3)nc21 20605247 DTGVVYHONLHVSB-UHFFFAOYSA-N 446.306 5.402 0 50 IKAA O=C(NC[C@@H](C(=O)O)c1cccc2ccccc12)OCC1c2ccccc2-c2ccccc21 44831596 WSILPRNTHLWMJU-RUZDIDTESA-N 437.495 5.547 0 50 IKAA Nc1ccc2cc(Br)ccc2c1-c1c(N)ccc2cc(Br)ccc12 117934821 ZSBNVMOCQBZNDW-UHFFFAOYSA-N 442.154 6.349 0 50 IKAA CC(=O)O[C@@H]1CC[C@]2(C)C(=C(C)C[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@]2(OC(C)=O)C(C)=O)C1 257358019 RHCMLATVDLNRMC-TZAGVCNMSA-N 430.585 5.162 0 50 IKAA COc1ccc(C(=O)NCc2cn(-c3ccccc3)nc2-c2ccc3ccccc3c2)cc1 1775975164 FPRDCFYEEBZDGF-UHFFFAOYSA-N 433.511 5.631 0 50 IKAA Cc1cc(Cl)cc(-c2ccc(-c3ccccc3C(F)(F)F)o2)c1OC1CCNCC1 1875329932 LLYCKKBDQSCAFP-UHFFFAOYSA-N 435.873 6.725 0 50 IKAA CCOc1ccc(NC[C@@H](O)Cn2c3ccc(Cl)cc3c3cc(Cl)ccc32)cc1 626748 YGGKXHYPTPXJHU-GOSISDBHSA-N 429.347 5.973 0 50 IKAA CCOC(=O)c1c(NC(=O)C(C)(C)C)sc(C(=O)Nc2cccc(Cl)c2C)c1C 863368 XFCNZWNGVYKAFG-UHFFFAOYSA-N 436.961 5.432 0 50 IKAA O=C(NCc1ccc(Cl)cc1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccccc1)N2 865668 SRBPZOCFAMXIDZ-FUHWJXTLSA-N 434.849 5.127 0 50 IKAA COc1cc(NC(=O)c2sc3ccccc3c2Cl)ccc1NC(=O)c1cccs1 1064449 HTHSEBKABYFNHG-UHFFFAOYSA-N 442.949 6.129 0 50 IKAA COc1cc(C(=O)O[C@@H](C(=O)c2ccc(C)c(C)c2)c2ccccc2)cc(OC)c1OC 1120713 MGYCILCESLHKLV-XMMPIXPASA-N 434.488 5.110 0 50 IKAA O=C(Nc1ccc(-c2nc3cc4ccccc4cc3[nH]2)cc1)c1cccc(Br)c1 1163320 DALJFINQIRVMMQ-UHFFFAOYSA-N 442.316 6.398 0 50 IKAA COC(=O)c1c(C(C)(C)C)oc2c1cc(NS(=O)(=O)c1ccccc1)c1ccccc12 1167138 QQEWXKAUYPXZKX-UHFFFAOYSA-N 437.517 5.471 0 50 IKAA CC(C)Oc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4[nH]3)c2)cc1 1171109 OJJPNXVZAYQNGW-UHFFFAOYSA-N 430.533 5.144 0 50 IKAA CC(=O)C1=C(C)NC(SCC(=O)c2ccc(C)cc2)=C(C#N)[C@H]1c1ccc(Cl)cc1 1198982 ZTUDRXUONGHYCU-HSZRJFAPSA-N 436.964 5.550 0 50 IKAA CCOc1cc(CN[C@@H](C)c2ccccc2)cc(Br)c1OCc1ccccc1 2177968 JBNKFMJUNYELGY-SFHVURJKSA-N 440.381 6.278 0 50 IKAA C/C=C/c1ccccc1Oc1ccc(C(=O)c2ccc(Oc3ccccc3/C=C/C)cc2)cc1 2558991 JRZSSQRNBKDVDD-LQIBPGRFSA-N 446.546 8.568 0 50 IKAA Cc1ccc2c(Cl)c(C(=O)Nc3nc4ccc(Br)cc4s3)sc2c1 2736232 YTRAFSWLFMZYGL-UHFFFAOYSA-N 437.771 6.488 0 50 IKAA CCOc1ccc([C@H](Nc2ccc(Br)cc2)P2(=O)OCCCO2)cc1 2810176 DJRSCRXIDSMWCB-GOSISDBHSA-N 426.247 5.589 0 50 IKAA O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1c1ccc(Oc2ccccc2)cc1 2818770 WNUQPIXOKYTGES-XQOSCOKLSA-N 443.502 5.876 0 50 IKAA CC[C@@H](C)c1ccc(NC(=S)Nc2nn(Cc3ccccc3Cl)cc2Cl)cc1 2855691 UZZLQNPKNQBOQS-CQSZACIVSA-N 433.408 6.561 0 50 IKAA O=C(NC(=S)Nc1nc2ccc(F)cc2s1)c1ccc(-c2cccc(Cl)c2)o1 2884279 ZEVWPXOXEYEFKP-UHFFFAOYSA-N 431.901 5.476 0 50 IKAA Cc1ccc(CSc2nnc3c(n2)O[C@H](c2ccc(C)s2)Nc2ccccc2-3)cc1 2977898 YHJXDDKYQGNCTD-OAQYLSRUSA-N 432.574 6.012 0 50 IKAA CCCCOc1cccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4o3)c2)c1 2985754 XAXXPKZYFRSQKC-UHFFFAOYSA-N 445.544 5.801 0 50 IKAA O=c1sc2ccccc2n1CSC(=S)N(Cc1ccccc1)Cc1ccccc1 3110161 NGHXLCJPZKLHRH-UHFFFAOYSA-N 436.627 5.741 0 50 IKAA Cc1cc(NC(=O)c2cccc(Br)c2)ccc1-c1cc2ccccc2oc1=O 9635668 LOTNYNXYYOMSJN-UHFFFAOYSA-N 434.289 5.783 0 50 IKAA CCOc1ccccc1[C@H]1c2[nH]c3ccccc3c2CCN1C(=O)c1cc(C2CC2)on1 11763306 JTAPTQFCENYWQU-VWLOTQADSA-N 427.504 5.220 0 50 IKAA Cc1cc(=O)c(C(=O)NC(C)C)c2n1-c1ccc(Cl)cc1S[C@@H](c1cccs1)C2 12279575 OFXQDGNTYSVIHJ-HXUWFJFHSA-N 445.009 5.389 0 50 IKAA CCOc1ccc(CN2CCOc3c(cc(-c4cnc5ccccc5c4)cc3OC)C2)cc1 14970478 SAJBNYHVSSYWBY-UHFFFAOYSA-N 440.543 5.704 0 50 IKAA CCc1c(C)sc(NC(=O)[C@@H]2CC(C)=C(C)C[C@@H]2C(=O)O)c1C(=O)NC1CCCCC1 19645112 DRQUQAOILSFVDW-MOPGFXCFSA-N 446.613 5.067 0 50 IKAA CCOc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc5c(c4)OCO5)=NN32)cc1OC 25583040 XTMUTWCHFWTFPY-FNZWTVRRSA-N 444.487 5.065 0 50 IKAA COc1ccc(-c2n[nH]cc2[C@H]2CC(=O)Nc3cccc4c3c2cn4Cc2ccccc2)cc1 263586534 VJQIPXUAZVRXQU-OAQYLSRUSA-N 448.526 5.562 0 50 IKAA biogenic CC(C)c1nc(N(C)CCN(C)C(=O)CC(C)(C)C2CCCCC2)cc(C(C)(C)C)n1 1875338460 YNPFWZIQGLDUBK-UHFFFAOYSA-N 430.681 5.789 0 50 IKAA O=C(NC1CCCCC1)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 870077 ACMBBOYDWXJBCP-UHFFFAOYSA-N 448.588 5.145 0 50 IKAA COc1ccc(C(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)cc1Br 1151447 JDTKQSKCWXDAPW-UHFFFAOYSA-N 432.701 6.156 0 50 IKAA Cc1cc(OCC(=O)c2ccc(Br)cc2)c2c3c(c(=O)oc2c1)CCCC3 1151720 ZUIKDXORVFBYIQ-UHFFFAOYSA-N 427.294 5.004 0 50 IKAA CCOC(=O)c1c(NC(=O)c2c(-c3ccccc3)noc2C)sc2c1CC[C@@H](CC)C2 2084471 YZFYMXXXVIVAAR-OAHLLOKOSA-N 438.549 5.655 0 50 IKAA CCSc1sc(C(C)(CC)c2cc(C(C)=O)c(SCC)s2)cc1C(C)=O 2895821 BLRBCOXFDDAGSO-UHFFFAOYSA-N 426.694 7.155 0 50 IKAA COc1c(Cl)cc(C(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1Cl 2983015 CJONYAQWZNLSIV-UHFFFAOYSA-N 429.328 6.531 0 50 IKAA COc1ccc(CN[C@H]2CC(C)(C)Cc3c2cnn3-c2ccccc2C)c(OC)c1OC 12481544 JPBGNWOBPRLANS-FQEVSTJZSA-N 435.568 5.010 0 50 IKAA c1ccc(-n2cc(CN(Cc3cccnc3)C[C@H]3CCCN(C4CCCCC4)C3)cn2)cc1 15070095 OMTSSEJSSUJRNM-RUZDIDTESA-N 443.639 5.314 0 50 IKAA CCOc1ccccc1N1CCN(C(=O)c2cc(-c3ccccc3)nc3ccccc23)CC1 15746381 CNVJQPGUUOTEAS-UHFFFAOYSA-N 437.543 5.263 0 50 IKAA COc1ccc(-c2cc(C(=O)Nc3nccs3)c3cc(Cl)ccc3n2)cc1OC 16392326 JPRQHRYIKWIWPL-UHFFFAOYSA-N 425.897 5.281 0 50 IKAA Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4C[C@@H](C)C[C@@H](C)C4)cc3n2)cc1C 18044768 JPSBVBPWQQLACR-OKILXGFUSA-N 430.474 5.150 0 50 IKAA Fc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc5ccccc5c4)=NN23)cc1 25577205 OOKRFUKWXZYURM-RSXGOPAZSA-N 428.894 6.875 0 50 IKAA Cc1cc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4cc(Cl)ccc43)cccc2cn1 68204986 VJJGAJAUECQWSZ-LJQANCHMSA-N 431.870 5.520 0 50 IKAA Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@]32C=C(O)CCC2)cc1 100670836 KUPWZHCHUWAHLW-UNMCSNQZSA-N 425.326 5.623 0 50 IKAA O=C(Oc1ccc(-c2ccccc2)cc1)c1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1 102518757 VVQKZKRZFXMBPQ-NBMBROAQSA-N 437.495 5.108 0 50 IKAA C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2 222004377 SCSAZYODWNAUDJ-NFJMJWFLSA-N 447.442 5.940 0 50 IKAA C[C@@H](NC1CCC(C(C)(C)C)CC1)C12C[C@H]3C[C@@H](CC(c4ccc(Cl)cc4)(C3)C1)C2 222295649 PVHXKIIDVBUOIV-HEFOLGPBSA-N 428.104 7.761 0 50 IKAA COc1cc(C)c(CNC[C@]2(C)CCC[C@@]3(C)c4ccc(C(C)C)cc4CC[C@@H]23)cc1C 229776128 VMJLCNHZCSRTJT-DTXPUJKBSA-N 433.680 7.236 0 50 IKAA CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@@H]3C(=O)C[C@]12C 257347817 VHWDKHQGPSRJLD-GJIXQBECSA-N 436.592 5.639 0 50 IKAA C[C@H](CCC(=O)c1ccccc1)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 257357221 MSWUGAKYFYONQM-MZBJZCIGSA-N 436.680 7.305 0 50 IKAA CCOC(=O)[C@H]1CCCN(c2nc(-c3ccccn3)nc3sc(-c4ccccc4)cc23)C1 1857799237 SFTBHIKEQYGECH-SFHVURJKSA-N 444.560 5.200 0 50 IKAA Cc1cccc(-c2nn(-c3ccc(F)cc3)cc2CNCCC2C3CC4CC(C3)CC2C4)c1 1875351833 KVXCEIOFZJVLFD-UHFFFAOYSA-N 443.610 6.539 0 50 IKAA CC(C)(C)OC(=O)Nc1cc(C(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)ccc1F 2325822832 QYYSFMINENSYPJ-UHFFFAOYSA-N 448.922 5.510 0 50 IKAA CCOc1ccc(NC[C@H](O)Cn2c3ccc(Cl)cc3c3cc(Cl)ccc32)cc1 626747 YGGKXHYPTPXJHU-SFHVURJKSA-N 429.347 5.973 0 50 IKAA CCOc1ccc([C@H](C)NC(=O)c2cc(Br)c(Br)s2)cc1 653930 FCWBJISWBWXBAN-VIFPVBQESA-N 433.165 5.163 0 50 IKAA COc1cc(NC(=O)/C=C/c2ccc(Cl)cc2Cl)ccc1NC(=O)c1ccco1 677893 MYRFLKPFDVKFQH-WEVVVXLNSA-N 431.275 5.499 0 50 IKAA CC(C)c1ccc(-c2cc(C(=O)N3CCOCC3)c3cc(Br)ccc3n2)cc1 1002872 QAICUAZAFFMTRS-UHFFFAOYSA-N 439.353 5.260 0 50 IKAA CCOc1ccc(C(=O)Nc2cc(C)c(I)cc2C)cc1Cl 1118761 KSEGVYSUMPASPK-UHFFFAOYSA-N 429.685 5.212 0 50 IKAA CCOC(=O)[C@@H](C)Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(C(F)(F)F)oc2c1 1770955 POSUERSDQOZQBN-LLVKDONJSA-N 440.801 5.463 0 50 IKAA COC(=O)CN1C(c2ccccc2)=Nc2ccc(Br)cc2[C@H]1c1ccccc1 2070288 RSJCKHZEGPQSEV-JOCHJYFZSA-N 435.321 5.105 0 50 IKAA CCOC(=O)c1cc(C(C)C)sc1NC(=O)c1c(-c2ccccc2Cl)noc1C 2090083 QURUQFYSNZYFHK-UHFFFAOYSA-N 432.929 5.917 0 50 IKAA Cc1ccc(CSc2nnc(-c3ccc(NC(=O)/C=C/c4ccccc4)cc3)n2C)cc1 2185528 FTMNANGXWGDVQQ-SFQUDFHCSA-N 440.572 5.735 0 50 IKAA C[C@H]1CN=C(N(C(=O)Nc2cccc(Cl)c2)c2ccc(OC(F)(F)Cl)cc2)S1 2192036 IXVKRBKFCNWEOQ-NSHDSACASA-N 446.306 6.038 0 50 IKAA COc1ccccc1NC(=O)c1cn(-c2ccccc2)nc1-c1ccc(OCC(C)C)cc1 2846337 PCDOFGXGVPDDFM-UHFFFAOYSA-N 441.531 5.835 0 50 IKAA O=c1c2c3c(sc2nc(SCCCOc2ccccc2)n1-c1ccccc1)CCCC3 2998845 ORUVARBWCPJZDC-UHFFFAOYSA-N 448.613 5.887 0 50 IKAA O=C1C[C@H](c2nc3ccccc3n2CCCCOc2ccccc2)CN1c1ccccc1 4978968 FNAMBUCNRIUZTG-NRFANRHFSA-N 425.532 5.416 0 50 IKAA COc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(C)cc3)c3cccc(C)c3n2)cc1 8450247 YFVKFESRPBJWLI-UHFFFAOYSA-N 425.484 5.567 0 50 IKAA COc1cc(C(=O)Nc2cc(Cl)ccc2OCc2ccccc2)cc(OC)c1OC 8722891 PAQUDJGVEDENLG-UHFFFAOYSA-N 427.884 5.197 0 50 IKAA O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(-c2nnc(-c3ccco3)o2)cc1 9225069 PYPIZMOIYQLGNN-UHFFFAOYSA-N 430.247 5.321 0 50 IKAA COc1ccccc1CN1CCC(CN(Cc2ccc(NC(C)=O)cc2)CC(C)C)CC1 12585563 YTSLJPXCQKVTAL-UHFFFAOYSA-N 437.628 5.024 0 50 IKAA O=C(CCC1CCN(C(=O)CC2=CCCCC2)CC1)N1CCC(Cc2ccccc2)CC1 12757799 PLWQTURIKZUGGY-UHFFFAOYSA-N 436.640 5.377 0 50 IKAA Cc1ccc(C(=O)N[C@@H](Nc2cccc(Br)c2)C(Cl)(Cl)Cl)cc1 19800265 PLUZDMSVGCWSQG-OAHLLOKOSA-N 436.564 5.296 0 50 IKAA Fc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2c(F)cccc2Cl)cc1 33708872 JMTIOEPSSCCSQK-UGKGYDQZSA-N 431.269 6.514 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CCC3=C4CC[C@H]([C@H](C)CCCC(C)C)[C@]4(C)CC[C@H]32)C1 36371493 VNJBUCCXHRSVLO-UPCYDRNISA-N 428.701 8.104 0 50 IKAA COc1ccccc1[C@H]1CCCN1C(=O)CN1Cc2ccccc2O[C@@H](c2ccsc2)C1 104473077 UGQNOPFCFCISRJ-RCZVLFRGSA-N 448.588 5.056 0 50 IKAA CCn1c(-c2ccc(Cl)cc2Cl)nn(CN2CCC[C@@H]3CCCC[C@H]32)c1=S 229995416 MFSZHPBSVAXFFC-KBXCAEBGSA-N 425.429 6.020 0 50 IKAA Cc1ccc(N2[C@H]3CC(C)(C)CC(=O)[C@H]3[C@H](c3cnn(C)c3)[C@H]3C(=O)CC(C)(C)C[C@H]32)cc1 244601753 DRHWKDJCLCOTQJ-JKSFOSRISA-N 447.623 5.080 0 50 IKAA CC(=O)O/C=C(\C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3C(=O)C[C@@]12C 257350446 XMNVJWVQDFNIJF-PZZKMGLHSA-N 430.585 5.223 0 50 IKAA CC(C)c1nc(Cl)cc(=NC[C@@H]2C[C@H](C)N(C(=O)C[C@@H]3CCC[C@@H]4CCCC[C@H]43)C2)[nH]1 1875337646 CEPFRKFHDQMUFU-UQVNRYHBSA-N 447.067 5.321 0 50 IKAA Clc1ccc(-n2nc(CCc3ccccc3)nc2[C@@H]2C[C@H]2C2CCOCC2)cc1Cl 1875348244 KIBXQUNRSQCGMW-VQTJNVASSA-N 442.390 5.889 0 50 IKAA COC(=O)c1c(NC(=O)c2cccc(OC)c2OC)sc(C)c1-c1cccc(Cl)c1 669124 CGIAOOWYBSEDAK-UHFFFAOYSA-N 445.924 5.433 0 50 IKAA CCCC(=O)N(c1nc(-c2ccc(OC)cc2)c(C)s1)c1cc(OC)ccc1OC 1148878 YMNKYCXKPCHXNE-UHFFFAOYSA-N 426.538 5.609 0 50 IKAA O=S(=O)(c1ccccc1)N1N=C(c2cccs2)C[C@H]1c1ccc(Br)cc1 1149271 GEZHSFWIKDVYFO-SFHVURJKSA-N 447.379 5.051 0 50 IKAA aggregator Cc1ccccc1OCC(=O)Nc1cccc(-c2nc3cc(Cl)cc(Cl)c3o2)c1 1169757 QVPKBKLMIASJEL-UHFFFAOYSA-N 427.287 6.128 0 50 IKAA Cc1cc(C)c2oc(-c3ccc(C)c(NC(=S)NC(=O)/C=C/c4ccco4)c3)nc2c1 1183200 OAGZODVNZBNHHP-CMDGGOBGSA-N 431.517 5.539 0 50 IKAA aggregator Cc1cc(NC(=O)COc2cc(C)c(Cl)c(C)c2)c(C)cc1I 2855734 OJFAVEXHEPZUCR-UHFFFAOYSA-N 443.712 5.196 0 50 IKAA COC[C@]1(OC)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(/C=N/O)cc3)C[C@@]21C 3936191 GJMNAFGEUJBOCE-MEQIQULJSA-N 449.591 5.426 0 50 IKAA investigational CCCCCN(CCCCC)C[C@@H](C)NC(=S)Nc1ccc2c(C)cc(=O)oc2c1 6389315 MLJIJTFBWHAZED-LJQANCHMSA-N 431.646 5.459 0 50 IKAA CC(C)Oc1cccc(-c2cc(C(=O)NC(=S)Nc3ccccn3)c3ccccc3n2)c1 8450823 SKXWHAODTQYMCS-UHFFFAOYSA-N 442.544 5.211 0 50 IKAA Cc1ccc(-c2cn3c(-c4ccccc4)c(-c4ccccc4)nc3n2-c2ccccc2)cc1 12461983 BMRRAMMDPWECNV-UHFFFAOYSA-N 425.535 7.434 0 50 IKAA COc1cccc(CC2(CO)CCN(C(=O)Nc3ccccc3-c3ccccc3)CC2)c1 12580121 RPNXUCNCYJZHOO-UHFFFAOYSA-N 430.548 5.211 0 50 IKAA Cc1c(C(=O)NCc2cnc3ccccc3c2)sc2ncnc(NCc3cccs3)c12 14989645 ZBTRBIDLEZWFTF-UHFFFAOYSA-N 445.573 5.152 0 50 IKAA COc1ccc(C(=O)Oc2ccc(/C=C3/N=C(c4ccc(C)cc4)OC3=O)cc2Cl)cc1 16116063 HNJCBXMPKXMKCS-KGENOOAVSA-N 447.874 5.221 0 50 IKAA COc1cc(-c2nc3ccccc3s2)ccc1OCC(=O)Nc1cccc2ccccc12 16382641 SWAAMVQWGRWMOY-UHFFFAOYSA-N 440.524 6.143 0 50 IKAA COc1ccccc1[C@H]1Oc2ccccc2C2=C1[C@H](c1ccc(Cl)cc1)N1NC=NC1=N2 19892167 IOTSMFPFDZENLI-BJKOFHAPSA-N 442.906 5.153 0 50 IKAA Cc1c(Cl)cccc1NC(=O)c1ccn([C@H](C)C(=O)Nc2cccc(Cl)c2C)n1 20617022 WLQFXNXTBRUAFR-CQSZACIVSA-N 431.323 5.259 0 50 IKAA CC(C)N[C]1[C](c2ccccc2)[C](c2ccccc2)[C](c2ccccc2)[C]1c1ccccc1 100032972 LDMSUUUOBZTJGN-UHFFFAOYSA-N 426.583 7.021 0 50 IKAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@]12C 257356108 FVYCOKNQUSFTBH-RDPYWXQBSA-N 448.644 5.137 0 50 IKAA CN(C(=O)c1ccc(Cl)cc1)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 263639748 HEGZVVHAJJUGQA-UHFFFAOYSA-N 432.273 5.148 0 50 IKAA COc1ccc([C@H]2CC[C@H](OC(=O)c3nn(-c4ccc(C(C)C)cc4)cc3O)C2)cc1F 1875343606 OPSXIHZWQRLECX-PXNSSMCTSA-N 438.499 5.342 0 50 IKAA CCc1noc(CC)c1Cc1nc(Cc2ccc(OC)c(F)c2)nn1-c1cc(C)cc(C)c1 1875348656 XYCDUYYBZCXZSD-UHFFFAOYSA-N 448.542 5.326 0 50 IKAA CCOc1ccc(CCNC(=O)c2ccccc2NC(=O)c2ccc(C)cc2)cc1OCC 1147490 SGAFBTDKNFEGAV-UHFFFAOYSA-N 446.547 5.017 0 50 IKAA O=C(Nc1ccc2ccccc2c1)c1ccc(NC(=O)c2ccccc2OC(F)F)cc1 1207405 HLJCDDXMCWIUBK-UHFFFAOYSA-N 432.426 5.946 0 50 IKAA Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)cc1C 1294392 CSIJMNUHDCNXPV-UHFFFAOYSA-N 449.963 5.387 0 50 IKAA COc1ccc([C@@H]2[C@H](Oc3ccc(Cl)cc3)C(=O)N2c2ccc(C)c(C)c2)cc1OC 1439864 JDUYQSHHONGQLF-RPWUZVMVSA-N 437.923 5.510 0 50 IKAA CCCCCCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCc1ccc(OC)cc1 2354046 IXRBJCWCLGPXRI-UHFFFAOYSA-N 442.555 7.170 0 50 IKAA COc1ccc2cc(Br)ccc2c1CC(=O)Nc1ccccc1C(F)(F)F 2886592 OHNPNBMMCLWSKH-UHFFFAOYSA-N 438.243 5.811 0 50 IKAA Cc1cccc(Oc2coc3cc(OC(=O)c4cc5ccccc5oc4=O)ccc3c2=O)c1 4290440 YALCPWBYZQETDE-UHFFFAOYSA-N 440.407 5.219 0 50 IKAA CC(=O)c1c(C)n(Cc2ccccc2)c2c(Cl)c(Cl)c(Cl)c(OCC(=O)O)c12 9556294 FRGINJQERABLDY-UHFFFAOYSA-N 440.710 5.624 0 50 IKAA COc1ccc(OC2CCN(C3CCCC3)CC2)c(C(=O)N[C@H](C)c2cccs2)c1 12750950 BQCHIFMDHADMQR-QGZVFWFLSA-N 428.598 5.034 0 50 IKAA O=C(C1CCN(Cc2ccccc2Cl)CC1)N(CCc1ccccc1)Cc1ccccc1 13940494 DFQBQBLCNOQQFU-UHFFFAOYSA-N 447.022 5.824 0 50 IKAA Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CN1CCN(C(=O)c2cccs2)CC1 20536133 XGSXZOHYRSSZEG-UHFFFAOYSA-N 443.572 5.337 0 50 IKAA COc1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 25577143 SSHVRSKIJMVKPD-AHKZPQOWSA-N 440.930 6.744 0 50 IKAA Fc1ccccc1[C@H]1Oc2ccccc2C2=C1[C@H](c1ccc(Cl)cc1)N1NC=NC1=N2 25783757 FQYHPBCXTOWINF-XZOQPEGZSA-N 430.870 5.283 0 50 IKAA COc1cccc(CC[C@@]2(O)CCC[C@H]3[C@H]2CCC[C@@]3(O)CCc2cccc(OC)c2)c1 34914717 IPWGEHIMZTUZSY-KXSOJQAOSA-N 438.608 5.332 0 50 IKAA CCOc1cc(CN2CCC[C@@H](c3[nH]ncc3-c3c(F)cccc3F)C2)ccc1OC 42925969 PQDMCVRJXOYHHA-QGZVFWFLSA-N 427.495 5.142 0 50 IKAA CC[C@@H]1CCCCN1[C@H]1CC(=O)N(c2ccc(-c3nc4ccc(C)cc4s3)cc2)C1=O 248339232 SKFHLRLOYXFONB-NQIIRXRSSA-N 433.577 5.168 0 50 IKAA Cc1ccc2oc(-c3ccc(C=Cc4ccc(-c5nc6ccccc6o5)cc4)cc3)nc2c1 1857524353 SOTPOQQKAUOHRO-UHFFFAOYSA-N 428.491 7.782 0 50 IKAA COc1ccc(-n2c(SCC(=O)c3ccc(Cl)cc3)nnc2-c2ccccc2)cc1 625346 HWGBNAGDBJGRDH-UHFFFAOYSA-N 435.936 5.571 0 50 IKAA COc1ccccc1Oc1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1 992686 GZQCSVSRVAOSIU-UHFFFAOYSA-N 434.311 5.051 0 50 IKAA COc1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccc(Br)c2)cc1 1196659 OYEIDDYREIXFFY-UHFFFAOYSA-N 448.320 5.563 0 50 IKAA COc1ccc(C2=NN(C(=O)c3ccc(Br)o3)[C@H](c3ccc(C)cc3)C2)cc1 1251785 YIEMXTVUEZVCND-IBGZPJMESA-N 439.309 5.351 0 50 IKAA Cc1ccc([C@@]2(C)CC(C)(C)N(C(=O)c3ccc(Cl)cc3Cl)c3ccccc32)cc1 2059676 UNXHNJQIBNUXDT-AREMUKBSSA-N 438.398 7.437 0 50 IKAA Cc1ccc(-c2cc(C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)c3ccccc3n2)cc1C 2111257 SZMVRVKRNSIZNZ-NRFANRHFSA-N 436.599 7.307 0 50 IKAA Cc1ccc(C(C)C)cc1NC(=O)c1ccc(C(=O)Nc2cc(C(C)C)ccc2C)cc1 2165954 HXAXUFFBJHAGLE-UHFFFAOYSA-N 428.576 7.055 0 50 IKAA C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1nc(-c2ccc(Br)cc2)cs1 2818811 POWDFBJUKNYOBZ-NSHDSACASA-N 437.746 5.632 0 50 IKAA Cc1ccc2oc(-c3ccc(Cl)c(NC(=O)c4ccc(Cl)cc4Cl)c3)nc2c1 2929688 MAUBRTYUQRDORT-UHFFFAOYSA-N 431.706 7.016 0 50 IKAA O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1Br 2978768 VUDROHAIHQWAEX-UHFFFAOYSA-N 437.668 5.248 0 50 IKAA O=C(Nc1nc2ccccc2s1)c1ccccc1C(=O)OCC(Cl)=C(Cl)Cl 3105973 WEDSUHRMLGEIGJ-UHFFFAOYSA-N 441.723 5.591 0 50 IKAA Clc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4cccs4)=NN32)c(Cl)c1 8836546 KXQDIKVUBAADQW-YLJYHZDGSA-N 435.763 6.951 0 50 IKAA CCN1CCN(c2ccc(NC(=O)c3ccc(OCc4ccccc4)cc3)cc2Cl)CC1 9313266 GYHGEWJTTSZVPM-UHFFFAOYSA-N 449.982 5.313 0 50 IKAA CC(C)[C@@H]1O[C@H](c2cccc(NC(=O)C(c3ccccc3)c3ccccc3)c2)OCC1(C)C 9584807 XFTCCBHTEDMMLI-XTEPFMGCSA-N 443.587 6.553 0 50 IKAA O=C1c2cc(Cl)ccc2-c2cccc(C(=O)N3CCC(CO)(Cc4ccccc4)CC3)c21 12578588 IMTLYRUDOKADOC-UHFFFAOYSA-N 445.946 5.009 0 50 IKAA Cc1c(Cl)cccc1NC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1 13880269 ZOPQAWKSNZSXHV-UHFFFAOYSA-N 436.024 5.752 0 50 IKAA O[C@@H](c1ccc2c(c1)CN(Cc1cccnc1)CCO2)C(c1ccccc1)c1ccccc1 14991429 GJDNROXVPRTSEQ-LJAQVGFWSA-N 436.555 5.342 0 50 IKAA CSc1ncc(CN2CCC[C@@H](C(=O)Nc3cccc(-c4cccc(C)c4)c3)C2)cn1 55227385 IETIYFSHLXOXFI-JOCHJYFZSA-N 432.593 5.025 0 50 IKAA CSc1ccc2cc(CNC[C@H]3COc4ccccc4O3)c(-c3cccs3)nc2c1 64066704 CYBRUZNVVDNVPV-SFHVURJKSA-N 434.586 5.615 0 50 IKAA Cc1cc(Br)cc(NCc2cnn(C(C)(C)C)c2)c1NC(=O)OC(C)(C)C 241719797 QPRWYYWWNSJMSF-UHFFFAOYSA-N 437.382 5.668 0 50 IKAA Cc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@]3(C)c2ccc(Br)cc2)cc1 248113909 UJBQHSAHUNFKMK-LADGPHEKSA-N 433.349 6.174 0 50 IKAA Cc1ccc(/C(Cl)=C(\C=N\Nc2ccccc2)c2cc(C#N)c(C#N)cc2[N+](=O)[O-])cc1 253470870 HINHWLVSYWRIKX-JUQWFJRLSA-N 441.878 5.852 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@H]2CC(=O)[C@]2(C)[C@H]([C@H](C)CCC(=O)O)CC[C@H]32)C1 257346956 HZNDGGABZZJKNK-CYDKJLERSA-N 432.601 5.257 0 50 IKAA C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(-c3csc(-c4ccc(F)cc4)n3)c2)C1 1857798518 LJFBHXOJWAPLOT-IYBDPMFKSA-N 430.570 5.283 0 50 IKAA Cc1nn2cc(S(=O)(=O)Nc3cccc([C@H]4CCCC(C)(C)C4)c3)cnc2c1Cl 1875335689 CQWLLDNXJIOUAA-INIZCTEOSA-N 432.977 5.176 0 50 IKAA CN(Cc1ncc(Cl)cc1Cl)C(=O)C(C)(C)[C@H](O)c1cc(Cl)cc(Cl)c1 1875346351 AQZQOYBHGIDTIR-MRXNPFEDSA-N 436.166 5.413 0 50 IKAA CCOCCOCc1cccc(NCc2cc(F)ccc2Oc2ccc(Cl)cc2)c1C 2325865771 PUPQNHUXZTVFSB-UHFFFAOYSA-N 443.946 6.745 0 50 IKAA O=C(Nc1ccc(Oc2ccc(NC(=O)c3ccc(F)cc3)cc2)cc1)c1ccc(F)cc1 639676 DDZKMYVHXMDWTG-UHFFFAOYSA-N 444.437 6.262 0 50 IKAA COc1cc(OC)cc(C(=O)Nc2ccc3oc(-c4ccc(F)cc4Cl)nc3c2)c1 678782 ZOFZCMGGUDQOFC-UHFFFAOYSA-N 426.831 5.557 0 50 IKAA Cc1ccc2nc(-c3ccccc3)cc(C(=O)N3CCN(c4ccccc4F)CC3)c2c1 1073389 NISRIRPLWYSTQB-UHFFFAOYSA-N 425.507 5.312 0 50 IKAA CSc1nnc2c(n1)O[C@H]([C@@H]1CC=C(C)C[C@@H]1C)Nc1ccc(Br)cc1-2 1121565 JGMCBJMVRNZPQS-XTQGRXLLSA-N 433.375 5.146 0 50 IKAA COc1ccc(-c2nc3cc(NC(=O)c4ccc(C)c(Cl)c4)ccc3o2)cc1Cl 1158636 LXSPVBCFFBPBRW-UHFFFAOYSA-N 427.287 6.371 0 50 IKAA Cc1c(C(=O)NC(=S)Nc2ccc3oc(-c4ccccc4F)nc3c2)oc2ccccc12 1175350 UJIQIBDELPCRKB-UHFFFAOYSA-N 445.475 5.815 0 50 IKAA CCOc1cccc(C(=O)Nc2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)c1 1210093 DEJZFZTWNIXHAY-UHFFFAOYSA-N 429.303 5.897 0 50 IKAA Cc1ccc(C(=O)COC(=O)c2cc(-c3ccc(C)cc3)nc3ccc(Cl)cc23)cc1 2078801 FSIAKRGZWAXUQK-UHFFFAOYSA-N 429.903 6.212 0 50 IKAA Cc1cc(C)c(NC(=O)NC2(C(F)(F)F)Oc3cc(Cl)c(Cl)cc3O2)c(C)c1 2689804 KSSCXMUTGDVRDW-UHFFFAOYSA-N 435.229 5.728 0 50 IKAA Fc1ccccc1Cn1ccc(NC(=S)N(Cc2ccccc2)Cc2ccccc2)n1 2732947 YETGJUWTIZZTDO-UHFFFAOYSA-N 430.552 5.470 0 50 IKAA CC(C)(C)c1ccc(NC(=O)Nc2nnc(-c3cccc(Br)c3)s2)cc1 2824288 JPAOHLRBBXFAOI-UHFFFAOYSA-N 431.359 5.909 0 50 IKAA O=C(N[C@@H](c1ccccc1)c1ccc(Cl)cc1)c1ccccc1I 2839714 ZKKTZTFWCLQTQH-IBGZPJMESA-N 447.703 5.464 0 50 IKAA Cc1cccc([C@H](Nc2cccc(C(F)(F)F)c2)P(=O)(OC(C)C)OC(C)C)c1 2895755 XGERLDMPTIOIMT-HXUWFJFHSA-N 429.419 7.168 0 50 IKAA Cc1ccccc1OCCOc1ccc(Cl)cc1/C=C1\N=C(c2ccccc2)OC1=O 2986938 VDLOEPQNFQFRGF-PGMHBOJBSA-N 433.891 5.451 0 50 IKAA FC(F)(F)c1cccc(-c2cncnc2C2CCN(Cc3cccc4c3OCO4)CC2)c1 11814742 BXJUFVXJPRWSAM-UHFFFAOYSA-N 441.453 5.271 0 50 IKAA COc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)CCc3ccccc3Cl)C2)c(C)c1 11873367 VDJRZKIUGKEDSP-IBGZPJMESA-N 442.987 5.247 0 50 IKAA Cc1csc(CNC(=O)c2sc3ncnc(N[C@H]4CCCc5ccccc54)c3c2C)n1 11909433 AGDNADOSKKQCIX-KRWDZBQOSA-N 449.605 5.184 0 50 IKAA O=C(c1ccc(F)cc1)N(Cc1cccc(OCCc2cccs2)c1)C[C@H]1CCCO1 12164992 QLRUDDJERPHFPT-HSZRJFAPSA-N 439.552 5.330 0 50 IKAA COCCN(Cc1cc2ccc(F)cc2nc1-c1ccc(C)cc1)C(=O)c1ccc(C)s1 15069367 LEOVAHJCGSUZDG-UHFFFAOYSA-N 448.563 6.008 0 50 IKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(F)cc2)cc1OC 19912485 NQPPCBDIQANLQL-HYBUGGRVSA-N 438.886 5.739 0 50 IKAA CCn1ncc(-c2cc(C(F)(F)F)c3c(C)nn(Cc4cccc(Cl)c4)c3n2)c1C 20615473 FZJRXEJMKGRDQD-UHFFFAOYSA-N 433.865 5.652 0 50 IKAA CC(=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 257358992 XUGISPSHIFXEHZ-OTBIHWFJSA-N 428.701 7.960 0 50 IKAA C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@H](C)CC[C@@]54C)[C@@H]3CC[C@H]1[C@]2(C)O 1848443765 YSOKTNCRCPDOCA-WZLHLHFPSA-N 427.673 5.162 0 50 IKAA Cc1ccc(-c2nc3nc(-c4ccccc4)nc(NC[C@@H]4C[C@@H]4c4cccs4)c3o2)cc1 1857798793 BAGKKGVUHHVEKI-PMACEKPBSA-N 438.556 6.537 0 50 IKAA COC(=O)c1c(-c2cccs2)csc1NC(=O)Cc1ccc(Br)cc1 652018 GCWQDMFFHQLYLS-UHFFFAOYSA-N 436.352 5.207 0 50 IKAA CC1(C)CC(=O)c2c(oc3ccc(NS(=O)(=O)c4ccc(Br)cc4)cc23)C1 751877 HUZZDOMFZJOHFB-UHFFFAOYSA-N 448.338 5.151 0 50 IKAA COc1ccc(/C=C/C(=O)Nc2ncc(Cc3ccc(Br)cc3)s2)cc1 848327 XPTBXKPBBHFQPI-IZZDOVSWSA-N 429.339 5.157 0 50 IKAA O=C(NCc1cccs1)c1nn2c(c1Cl)N[C@@H](c1ccccc1)C[C@@H]2C(F)(F)F 865693 RYUKZPBMUUHLPI-ZIAGYGMSSA-N 440.878 5.188 0 50 IKAA O=C(Nc1ccc2oc(-c3ccccc3F)nc2c1)c1cc(-n2cnnc2)ccc1Cl 1078639 YGWBCMRVKZPCLA-UHFFFAOYSA-N 433.830 5.120 0 50 IKAA COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(C)c(C)c4)nc3c2)cc1 1122914 MVZDZTUNQMQIBW-UHFFFAOYSA-N 431.517 5.247 0 50 IKAA CC[C@H](Sc1nnc2c3ccccc3n(C(C)C)c2n1)C(=O)N[C@@H](C)c1ccccc1 1131116 WYIJZAXDZVKRLO-JXFKEZNVSA-N 433.581 5.309 0 50 IKAA Cc1cc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)ccc1NC(=O)c1ccco1 1175730 SBRZOHMDFZRINX-UHFFFAOYSA-N 448.331 5.274 0 50 IKAA COc1ccc(Br)cc1C(=O)Nc1ccc2oc(-c3cccc(C)c3)nc2c1 1180178 OBXGKOWXNAGIQX-UHFFFAOYSA-N 437.293 5.827 0 50 IKAA O=C(Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1)c1ccc2ccccc2c1O 1207254 BIDADBBIHAPXND-UHFFFAOYSA-N 442.858 5.252 0 50 IKAA CC(C)Oc1ccc(NC(=O)COc2ccc(-c3ccccc3)cc2Br)cc1 1775684 VHAROQSKNWOKSW-UHFFFAOYSA-N 440.337 5.921 0 50 IKAA COc1ccccc1-c1coc2cc(OC(=O)c3ccc(Cl)cc3Cl)ccc2c1=O 1780168 RVBNHFKRWNOICH-UHFFFAOYSA-N 441.266 5.995 0 50 IKAA Cc1ccc(-c2nc3ccccc3c(C(=O)OCC(=O)c3ccc(Cl)cc3)c2C)cc1 2079351 GVZUSRZLNVAPPJ-UHFFFAOYSA-N 429.903 6.212 0 50 IKAA CC[C@@H](C)c1ccc(NC(=O)c2cc(-c3ccc(OC)cc3OC)nc3ccccc23)cc1 2081619 DOUSPLVGUVFACA-GOSISDBHSA-N 440.543 6.685 0 50 IKAA CCc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccccc4Cl)c3)nc2c1 2122031 GLKATOJSNZYRMJ-UHFFFAOYSA-N 449.963 6.146 0 50 IKAA Cc1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4ccc(F)cc4)c3)nc2c1 2240770 BVXLXVYJKYRFCM-UHFFFAOYSA-N 439.899 5.723 0 50 IKAA CCCC[C@H](C(=O)Nc1ccc(C)cc1C)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 2814174 VZYPLVDFBNAVAM-LJQANCHMSA-N 433.335 5.404 0 50 IKAA C[C@@H](Oc1cccc(Cl)c1)C(=O)N(Cc1nc(-c2ccccc2)no1)C1CCCCC1 2885348 GPCYZNFMFKQTRE-QGZVFWFLSA-N 439.943 5.519 0 50 IKAA O=C(Cn1cc(C(=O)c2ccccc2)c2ccccc21)Nc1ccc(Br)cc1 8590342 JQYYLGOGKIZGLS-UHFFFAOYSA-N 433.305 5.274 0 50 IKAA Cc1ccc2oc(-c3ccc(C)c(NC(=O)C(C)(C)Oc4ccc(Cl)cc4)c3)nc2c1 8590666 ZTZDYGUBRIWCBQ-UHFFFAOYSA-N 434.923 6.561 0 50 IKAA CN(Cc1nc2ccccc2o1)Cc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCO2 12050024 GGMCSLGSRHIWEZ-UHFFFAOYSA-N 438.487 5.041 0 50 IKAA Cc1ccsc1C(=O)N(Cc1ccncc1)Cc1ccc(OC[C@H]2CC=CCC2)cc1 12152409 XBMMOUGIWNLGIC-QHCPKHFHSA-N 432.589 6.029 0 50 IKAA O=C(c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12)N1CCC[C@@H]1c1ccco1 15671023 VBHGVZPZVURZPH-CQSZACIVSA-N 432.427 5.047 0 50 IKAA Cc1ccccc1Cn1c(=N)n(C[C@H](O)c2ccc(Cl)c(Cl)c2)c2ccccc21 19707804 BEKCHDAUQRKKOP-QFIPXVFZSA-N 426.347 5.319 0 50 IKAA in-vitro CCCN1CCC2(CC1)Oc1c(Cl)cc(Cl)cc1[C@@H]1CC(c3ccccc3)=NN12 19834184 QZCIBPXNJXCHRN-NRFANRHFSA-N 430.379 5.739 0 50 IKAA Clc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccccc4Cl)=NN32)c(Cl)c1 25583669 HRVYJLLIFZNVGP-UNMCSNQZSA-N 429.734 6.889 0 50 IKAA COc1ccc(-c2cc3c(c(OC)c2)OCCN(Cc2sccc2C)C3)cc1OC 55042180 BITWSWHRIMVGAC-UHFFFAOYSA-N 425.550 5.144 0 50 IKAA O=C(OC(c1ccccc1)c1ccccc1)c1cccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1 100987846 NEMLZQOZDWOTLD-PSWAGMNNSA-N 437.495 5.089 0 50 IKAA Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@@H]3ON2c2ccccc2)c(C)c1 226826041 SEPGHCCRPAHPBO-YTFSRNRJSA-N 432.907 5.008 0 50 IKAA CC(=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 257358989 XUGISPSHIFXEHZ-BNFXZQTASA-N 428.701 7.960 0 50 IKAA O=C(c1ccc(-n2cnc3ccccc32)nc1)N1CC[C@H](c2cccc(C(F)(F)F)c2)C1 784534374 YPTAZKFSQGKVKK-SFHVURJKSA-N 436.437 5.069 0 50 IKAA Fc1ccc(-c2nc(CC3=Cc4ccccc4C3)n(CCc3ccccn3)n2)cc1Cl 1875347666 BMEOFWFXKUVCLM-UHFFFAOYSA-N 430.914 5.558 0 50 IKAA COC(C)(C)Cc1nc(-c2ccc(Oc3ccccc3)nc2)nn1Cc1ccccc1F 1875347700 CQBGJDCVGNGHJS-UHFFFAOYSA-N 432.499 5.287 0 50 IKAA O=C(c1ccc2scc(Br)c2c1)N1CCC2(CC1)Cc1ccccc1C2=O 1875362562 JWNDLAPOVPTBIC-UHFFFAOYSA-N 440.362 5.325 0 50 IKAA O=C(c1c(Br)sc(-c2ccccc2)c1-c1ccccc1)N1CCOCC1 711698 IKUHUVJAKRMOLO-UHFFFAOYSA-N 428.351 5.317 0 50 IKAA O=C(NCCC1=CCCCC1)c1cc(-c2ccncc2)nc2ccc(Br)cc12 1068310 KZBWDKOLRLNKBU-UHFFFAOYSA-N 436.353 5.680 0 50 IKAA O=C(COc1ccc(Br)cc1)Nc1ccc2oc(-c3cccc(F)c3)nc2c1 1219006 WRLPCHMHXNZPPE-UHFFFAOYSA-N 441.256 5.414 0 50 IKAA Cc1sc2ncn3nc(-c4cc(Br)c(Br)s4)nc3c2c1C 2808260 MKYLPARYGMUYRR-UHFFFAOYSA-N 444.177 5.209 0 50 IKAA O=C1OC(c2ccccc2)=N/C1=C/c1cccc(OCCCOc2ccccc2Cl)c1 2823794 FZLYHHWRESJDBS-OQKWZONESA-N 433.891 5.532 0 50 IKAA CCC(=O)N(c1cccc(Br)c1)c1nc(-c2ccc(Cl)cc2)c(C)s1 2838771 WTXTZEBOUUOKRN-UHFFFAOYSA-N 435.774 6.609 0 50 IKAA O=C1OC(c2ccc(Cl)cc2)=N/C1=C/c1ccccc1OCc1cccc2ccccc12 2946766 RMQHKACSEOOBMZ-LFVJCYFKSA-N 439.898 6.417 0 50 IKAA CC[C@@H](Sc1nc(-c2ccccc2)cc(-c2ccccc2)n1)C(=O)Nc1nnc(C)s1 2962547 UEHREPIKIOFZJD-HXUWFJFHSA-N 447.589 5.480 0 50 IKAA CCCCSc1nnc2c(n1)O[C@@H](c1ccncc1)Nc1ccc(Br)cc1-2 8452852 YSLNQLBPZPIPEM-KRWDZBQOSA-N 444.358 5.091 0 50 IKAA COC(=O)c1sc2nc(CN(C)C3CCCCC3)ccc2c1NC(=O)c1ccccc1 11787269 MLRZSESKGUZPIV-UHFFFAOYSA-N 437.565 5.100 0 50 IKAA COC(=O)c1sc2nc(CN(C)CC(C)C)ccc2c1NC(=O)c1ccc(C)cc1C 11880429 IQFWAVRPPBBAJU-UHFFFAOYSA-N 439.581 5.040 0 50 IKAA Cc1cc(C(=O)Nc2ccc(OC(F)F)c(Cl)c2)c2c(C)nn(-c3ccccc3)c2n1 13960979 ULZIVDFJPZIYHY-UHFFFAOYSA-N 442.853 5.544 0 50 IKAA CCCN1C(=O)c2ccccc2N(C(=O)Nc2ccccc2)[C@H]1c1ccc(OC)cc1OC 16246860 YTDAQDFYFJAPJJ-DEOSSOPVSA-N 445.519 5.307 0 50 IKAA Cc1ccc2nc(-c3cccnc3)cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)c2c1 19637491 USEFSWVHTUSZCO-UHFFFAOYSA-N 442.950 5.221 0 50 IKAA CCOc1ccc(NC(=O)c2cc3c(C(F)(F)F)nn(-c4ccccc4)c3s2)cc1 20606892 OCAVNMWXGAOQQD-UHFFFAOYSA-N 431.439 5.757 0 50 IKAA FC(F)(F)c1cc(-c2ccc3c(c2)OCCO3)nc2c1c(C1CC1)nn2-c1ccccc1 20615418 YZPBBOTVKZUTSX-UHFFFAOYSA-N 437.421 5.755 0 50 IKAA CCOC(=O)c1cc(C(=O)c2ccc(C(F)(F)F)cc2)n2cnc(-c3cccs3)cc12 25584420 GGKWJEFDONVXLK-UHFFFAOYSA-N 444.434 5.489 0 50 IKAA Cc1occc1-c1nnc(SC[C@H]2CCN(C(=O)c3ccccc3)C2)n1-c1ccccc1 253398018 JTJZOGGHSFJXDR-IBGZPJMESA-N 444.560 5.090 0 50 IKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@](Cl)(N=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 254401071 YUFHRWHHAMPWQY-UUBPPESMSA-N 436.124 8.809 0 50 IKAA CCCOc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2cccc(F)c2)cc1 822982589 QDQIKGXFCOOZQP-UHFFFAOYSA-N 429.495 5.397 0 50 IKAA Cc1[nH]c(-c2ccc(-c3ccc(Cl)c(OC(F)(F)F)c3)o2)nc1-c1ccc(F)cc1 1875365554 YVEGZJYEWAKXEC-UHFFFAOYSA-N 436.792 7.003 0 50 IKAA Cc1cc2nc(-c3ccc(CNC(=O)c4n[nH]c(-c5ccccc5)c4C)cc3)[nH]c2cc1C 2325875117 GVHIDBBWLPLTQJ-UHFFFAOYSA-N 435.531 5.475 0 50 IKAA COc1ccc(OC)c(-c2nc3c(cnn3-c3ccccc3)c3cc(OC)c(OC)cc23)c1 689989 VTGBILURYITJTM-UHFFFAOYSA-N 441.487 5.275 0 50 IKAA Cc1cc(C)c(NC(=O)[C@H](C)Sc2nnc(-c3ccco3)n2-c2ccccc2)c(C)c1 1030108 HTICYNVFUGXKBU-SFHVURJKSA-N 432.549 5.572 0 50 IKAA O=C(Nc1sc2c(c1C(=O)Nc1ccccc1)CCC2)c1ccccc1Br 1081023 YDLGSZLFGXBKIH-UHFFFAOYSA-N 441.350 5.504 0 50 IKAA Cc1c(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4o3)c2)oc2ccccc12 1177182 WOJBOBBSWOFBEF-UHFFFAOYSA-N 427.485 5.676 0 50 IKAA Cc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1cc2ccccc2o1 1178840 GLJFNCYLEPNPSB-UHFFFAOYSA-N 443.553 6.145 0 50 IKAA CC1(C)c2ssc(=S)c2-c2ccccc2N1C(=O)CSc1nnc(N)s1 1768157 GFPGAJHYFKKBKQ-UHFFFAOYSA-N 438.650 5.014 0 50 IKAA CC(C)c1cc(C(C)C)c(Sc2c(-c3ccccc3)nc3ccccn23)c(C(C)C)c1 2072388 USQMJBQNQJTJIQ-UHFFFAOYSA-N 428.645 8.523 0 50 IKAA Cc1c(NC(=S)NC(=O)c2ccc(F)cc2)cccc1-c1nc2cc(Cl)ccc2o1 2333320 DBHCNTJPRRMDLP-UHFFFAOYSA-N 439.899 5.723 0 50 IKAA O=C(CCCOc1ccc(Cl)cc1Cl)Nc1nc(-c2ccc(F)cc2)cs1 2780109 FJOZQIRSDBCJJG-UHFFFAOYSA-N 425.312 6.054 0 50 IKAA CCCCc1ccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)cc1 2858956 WKLSKNJERDJKCP-UHFFFAOYSA-N 440.540 5.002 0 50 IKAA COc1ccccc1C(=O)Nc1ncc(Cc2cc(Cl)ccc2C(F)(F)F)s1 2877102 OQAXEGFQKRQJHL-UHFFFAOYSA-N 426.847 5.667 0 50 IKAA CCc1ccc2oc(C(=O)Nc3nnc(SCc4ccc(F)cc4)s3)c(C)c2c1 8868243 GGZNZXAVZIZXFW-UHFFFAOYSA-N 427.526 5.839 0 50 IKAA COc1ccccc1[C@@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3ccccc3)=NN21 9057010 MIPNVFAJZXAGSV-REWPJTCUSA-N 435.321 5.700 0 50 IKAA CSc1ccccc1C(=O)NC[C@@H]1Cc2cc(C)cc(-c3cc(C(C)=O)ccc3F)c2O1 11784404 KMEOHWLBZWSQCX-IBGZPJMESA-N 449.547 5.459 0 50 IKAA O=C(CCc1ccccc1F)N(Cc1cccnc1)C[C@@H]1CCCN(C2CCCCC2)C1 11873873 MJNMGLATRKFGTC-HSZRJFAPSA-N 437.603 5.227 0 50 IKAA Cc1ccc(C(=O)Nc2ccc(N3CCC(N[C@@H](C)Cc4ccsc4)CC3)cc2)c(C)c1 11881113 PLNYJDYFKZJGSN-NRFANRHFSA-N 447.648 5.807 0 50 IKAA Cc1nc([C@H](C)N(C)C(=O)c2ccc3oc(CCCc4ccccc4)nc3c2)c(C)s1 12053038 HXGXERBUXOHSRE-INIZCTEOSA-N 433.577 5.910 0 50 IKAA O=C(C1CCCCC1)N(Cc1ccncc1)Cc1cccc(OCCc2ccc(F)cc2)c1 12207450 IABXOXLRRDSLLS-UHFFFAOYSA-N 446.566 5.951 0 50 IKAA O=C1C[C@@H](c2ccc(OCc3cccc(Cl)c3)cc2)c2c(c3ccccc3[nH]c2=O)O1 12360266 XIPLAVHZSIVKNG-FQEVSTJZSA-N 431.875 5.202 0 50 IKAA Cc1ccc(Cl)cc1N1CCN(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)CC1 13320498 ZFRLSVMHXXMNDF-UHFFFAOYSA-N 432.273 5.675 0 50 IKAA Cc1cccc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H](c3ccccc3)C=C[C@H]2c2ccccc2)c1C 15800072 NPWMPGMYSMFHAR-LJCOXQHRSA-N 425.528 5.696 0 50 IKAA CCOc1ccc(CN2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccc(Cl)c2)cc1 16672178 ZDEMKRSXFDGTEE-SANMLTNESA-N 437.967 5.904 0 50 IKAA Fc1ccc(CSCc2nnc(S)n2-c2ccc(Cl)c(Cl)c2)c(Cl)c1 17099203 OBMKRCDPIUHADM-UHFFFAOYSA-N 434.776 6.089 0 50 IKAA COc1ccc(-c2nc(CN(C)Cc3cccc(-n4nc(C)cc4C)c3)c(C)o2)cc1C 19535704 AQCOFQOCPBRBRE-UHFFFAOYSA-N 430.552 5.402 0 50 IKAA Clc1ccc2c(c1)[C@H]1CC(c3ccccc3)=NN1[C@@H](c1ccc(Cl)c(Cl)c1)O2 19893697 BIBZJKGBOKQILM-IFMALSPDSA-N 429.734 6.889 0 50 IKAA CCOc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccccc3)nc21 20604318 KYXDXCOZVPFKRV-UHFFFAOYSA-N 443.450 5.528 0 50 IKAA Cc1cc(C(=O)N2CCCC[C@H]2c2nc(-c3ccccc3)c[nH]2)c2cnn(C(C)C)c2n1 225578416 QDMIVKSGFOKVLS-QFIPXVFZSA-N 428.540 5.078 0 50 IKAA CCOc1ccc([C@]23Oc4ccccc4[C@H](c4ccc(C)cc4)[C@H]2C3(Cl)Cl)cc1 239321998 JALKQRRLGKTKIG-VXNXHJTFSA-N 425.355 6.617 0 50 IKAA CC(C)[C@@H]1CC[C@H](C)C[C@H]1O[P@](=O)(Nc1ccccc1)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C 263621507 CFNNBDMQWZZTNH-CEUISCJQSA-N 449.616 8.161 0 50 IKAA CCOC(=O)Nc1sc(NC(=O)[C@@H]2C[C@@H]2c2ccc(Cl)cc2)nc1-c1ccccc1 1857798798 BBRDGZZOKQYUFD-IAGOWNOFSA-N 441.940 5.774 0 50 IKAA C[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)N[C@@H](c1cccc(F)c1)C1CCCC1 1875351941 NZOTZVDAOUKGAQ-NFQMXDRXSA-N 430.567 6.654 0 50 IKAA Cc1cc(C(=O)Nc2ccc(CC(=O)Nc3ccccc3F)cc2)c2c(c1)[C@@H](C)CCN2 2325842188 QSDSVLLLFCIELD-KRWDZBQOSA-N 431.511 5.487 0 50 IKAA COc1c(Cl)cc(C(=O)Nc2nnc(SCc3ccc(F)cc3)s2)cc1Cl 1077930 BAGQLQNGLJXVDI-UHFFFAOYSA-N 444.340 5.537 0 50 IKAA CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3ccc(F)c(Cl)c3)n2C)cc1 1112507 PRJAIAFXXWYMKC-ZDUSSCGKSA-N 448.951 5.041 0 50 IKAA CCCC(=O)Nc1ccc2nc(SCC(=O)Nc3ccc(OC)c(Cl)c3)sc2c1 1112993 MUZXQEZAKANAMH-UHFFFAOYSA-N 449.985 5.428 0 50 IKAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)Nc1ccc2c(c1)OCCO2 1121405 LIVYPXLQEJCFLM-UHFFFAOYSA-N 440.546 5.172 0 50 IKAA O=C(Nc1cccc2ccccc12)c1ccc(NC(=O)c2ccccc2OC(F)F)cc1 1207403 SCOKSAPXNRAUFW-UHFFFAOYSA-N 432.426 5.946 0 50 IKAA CC(C)OC(=O)c1c(NC(=O)c2sc3ccccc3c2Cl)sc2c1CC[C@@H](C)C2 2080124 ZMJMKQUNVDSALW-GFCCVEGCSA-N 448.009 6.559 0 50 IKAA CC1=CC[C@@H]([C@H]2Nc3ccccc3-c3nnc(SCc4ccc(C)cc4)nc3O2)CC1 2094716 DMENWUIQWGEJBB-XXBNENTESA-N 430.577 6.016 0 50 IKAA Cc1sc2nc(SCCOc3ccc(F)cc3)n(-c3ccccc3)c(=O)c2c1C 2838108 CTKYROJUVIMDPQ-UHFFFAOYSA-N 426.538 5.374 0 50 IKAA CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1nc(-c2ccc(C)cc2)cs1 2848592 PMCFLIDBVIOJLQ-UHFFFAOYSA-N 449.605 5.052 0 50 IKAA CSc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccc(F)cc2)cc1 2862449 OPBQZUDUPGZNRK-HSZRJFAPSA-N 445.515 5.708 0 50 IKAA Cc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc(C(C)C)cc4)c3)nc2c1 2998528 QISXKOUFQPGPRN-UHFFFAOYSA-N 429.545 6.053 0 50 IKAA CCOc1cc(CNCc2ccccc2OCc2ccccc2)cc(Cl)c1OCC 4809928 BWIFNSTVVGYMIY-UHFFFAOYSA-N 425.956 6.006 0 50 IKAA CCOc1cc(C(=O)Nc2ccc(CN3CCCCC3)cc2)cc(OCC)c1OCC 4991165 KFHOJGBKWPOMHM-UHFFFAOYSA-N 426.557 5.121 0 50 IKAA Cc1nn(Cc2cccc3ccccc23)c(C)c1NC(=O)NC12CC3CC(CC(C3)C1)C2 5677885 DXBKEMYRJGGZIQ-UHFFFAOYSA-N 428.580 5.792 0 50 IKAA CC(C)n1c2ccccc2c2nnc(SCCCC(=O)c3ccc4c(c3)OCCO4)nc21 9408836 MZCDBXCIOQIQEU-UHFFFAOYSA-N 448.548 5.087 0 50 IKAA CCCn1c2ccccc2c2nnc(SCCCC(=O)c3ccc(C(C)(C)C)cc3)nc21 9408837 XPIJGGHJQVHMPN-UHFFFAOYSA-N 446.620 6.442 0 50 IKAA CCOc1cc(/C=C2\SC(=O)N(CC)C2=O)cc(Cl)c1OCc1ccccc1F 15010811 NGQVSHRMCCHNPB-WQRHYEAKSA-N 435.904 5.513 0 50 IKAA CCOC(=O)c1c(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)sc(C)c1-c1ccc(Cl)cc1 16226155 TTWQQYPSZKALMY-HOTGVXAUSA-N 447.940 5.159 0 50 IKAA Cc1cccc(-c2nc(CSc3nc4sc5c(c4c(=O)[nH]3)CCCC5)cs2)c1 17094582 QBVXAFFORGVMMP-UHFFFAOYSA-N 425.604 5.588 0 50 IKAA CCn1nc(C)c(CN2CCC(c3[nH]ncc3-c3cccc(C(F)(F)F)c3)CC2)c1C 19781889 NXAWKYTYJOOFQE-UHFFFAOYSA-N 431.506 5.308 0 50 IKAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3C(=O)C[C@]12C 43758816 YWMXOBLUILSCFX-MYPUIUAESA-N 446.628 5.345 0 50 IKAA Clc1cc2c(cc1CN(Cc1cccnc1)CC1CCN(C3CCCC3)CC1)OCO2 55197931 FTPDNKOOBBJIBD-UHFFFAOYSA-N 442.003 5.121 0 50 IKAA Cc1c(Cl)cccc1/C(N)=C(\Oc1ccc(OCCCN(C)C)cc1)c1ccccn1 95918085 MHDZMIIFVIZEAX-OCOZRVBESA-N 437.971 5.237 0 50 IKAA CC(=O)N1c2ccccc2CCc2ccc(NC(=O)C34C[C@H]5C[C@@H](CC(Cl)(C5)C3)C4)cc21 100386943 FWGKESZKKPEOCG-HFCJMSRESA-N 448.994 5.986 0 50 IKAA Cc1noc(-c2ccc(Br)cc2)c1NC(=O)O[C@@H](C)c1ccccc1Cl 118557241 ZUWQMMFXMFXJEY-LBPRGKRZSA-N 435.705 6.376 0 50 IKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H](OC(=O)c5ccccc5)[C@@]4(C)CC[C@@H]32)C1 118912666 JVRUDYNTKOCRNP-XMLICAENSA-N 436.592 6.107 0 50 IKAA biogenic COc1cccc2cc([C@@H]3CC(c4ccco4)=NN3C(=O)c3cccc(F)c3)c(Cl)nc12 170615679 RHSUNEPPRWWHRV-IBGZPJMESA-N 449.869 5.620 0 50 IKAA O=C1CS[C@@H](c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)N1Cc1ccccc1 756538 UGRPKUFZHQKDCT-VWLOTQADSA-N 429.520 5.453 0 50 IKAA CC(C)c1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc(F)c4)nc3c2)cc1 2139047 RRFARWCUYPAXQV-UHFFFAOYSA-N 433.508 5.884 0 50 IKAA CC[C@@]1(C)C[C@](CCNCc2ccc(OC)c(OC)c2)(c2ccccc2OC)CCO1 4028144 LZCRRXFBCSZFKT-IZZNHLLZSA-N 427.585 5.109 0 50 IKAA biogenic C[C@@H]1CCCCN1C(=O)c1nn2c(c1Cl)N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F 4177820 HXFMAPRWVFBYGN-NQBHXWOUSA-N 432.899 5.273 0 50 IKAA CC(C)OC(=O)c1c(NC(=O)c2ccc(Br)o2)sc2c1CC[C@H](C)C2 4423394 GQIBFTNMVPNXRZ-JTQLQIEISA-N 426.332 5.046 0 50 IKAA O=C(Nc1ccc(Cl)cc1)C1CCN(c2nc3ccccc3nc2C(F)(F)F)CC1 8599811 UZJFYOYKPNHTNB-UHFFFAOYSA-N 434.849 5.157 0 50 IKAA Cc1ccc(COc2ccccc2/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1 9322146 QTMIUCKBEYFYLJ-HMAPJEAMSA-N 432.907 5.320 0 50 IKAA O=C(c1nc2sccn2c1CN1CCC[C@@H]1c1ccc(F)cc1)N1CCCCCCC1 12314339 GUMJGVBBMBVTCM-HXUWFJFHSA-N 440.588 5.278 0 50 IKAA CC(C)CC(=O)Nc1ccnn1C1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1 12717229 PEANSWQTVXFNDW-UHFFFAOYSA-N 446.595 5.284 0 50 IKAA CN(Cc1ccc(OCC[C@H]2CCCCN2C(=O)c2ccccn2)cc1)Cc1cccs1 14998194 BJIFLUZFMYLTAE-JOCHJYFZSA-N 449.620 5.239 0 50 IKAA Cc1cccc2c(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc(-c3ccccc3)nc12 17094472 BJIZGDJCNVTGHV-UHFFFAOYSA-N 425.507 5.312 0 50 IKAA O=C(c1cc(-c2ccccc2)nc2ccc(Cl)cc12)N1CCN(c2ccccc2F)CC1 19644073 SCCAVAKNZYAFGR-UHFFFAOYSA-N 445.925 5.657 0 50 IKAA O=C(NC12CC3CC(CC(C3)C1)C2)N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 23634606 RFCMYAPBKUMPKY-UHFFFAOYSA-N 444.619 5.313 0 50 IKAA COc1cccc(P(C(C)C)C(C)C)c1-c1c(OC)cccc1P(C(C)C)C(C)C 34746440 HLLUWVKDDQIKNF-UHFFFAOYSA-N 446.552 7.219 0 50 IKAA CCN1c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)ccc2C(=O)N2CCCCC[C@@H]21 169780417 OZSCZXOWKYAICV-HXUWFJFHSA-N 447.457 5.020 0 50 IKAA CC(C)CCOc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2cccs2)cc1 1775976049 NWDHJRXSWXEZSJ-UHFFFAOYSA-N 445.588 5.956 0 50 IKAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CCC[C@H](C(C)(C)C)C3)c12 1875318185 OUPLIPXLCPLFDW-KRWDZBQOSA-N 445.485 6.115 0 50 IKAA Cc1ccncc1NC(=O)N(CCC1CCCCC1)c1cc(Cl)cc(OC(C)C)c1 1875338567 BYXFIRCJOPCCSU-UHFFFAOYSA-N 429.992 6.840 0 50 IKAA CC1CCN(C(=O)Nc2ccc(Cc3ccc(NC(=O)N4CCC(C)CC4)cc3)cc2)CC1 640649 UPXYCKQKVDCVRA-UHFFFAOYSA-N 448.611 5.805 0 50 IKAA CC(C)C(=O)Oc1ccc2c(=O)c(-c3cccc4ccccc34)c(C(F)(F)F)oc2c1 1770084 VNWKVRNRFGFXIS-UHFFFAOYSA-N 426.390 6.193 0 50 IKAA CCOC(=O)c1c(NC(=O)c2ccccc2CCc2ccccc2)sc2c1CC[C@@H](C)C2 1807827 SAMXSGFSXAQJHK-GOSISDBHSA-N 447.600 6.087 0 50 IKAA O=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1)NC1CCCCC1 2875654 XDMDWOWRXQLNLU-UHFFFAOYSA-N 441.000 5.053 0 50 IKAA COc1ccc(C(=O)CSC2=N/C(=C/c3ccc(F)cc3)C(=O)N2c2ccccc2)cc1 3772606 LKLWOAVYWWUNIR-PXLXIMEGSA-N 446.503 5.194 0 50 IKAA CC(=O)Oc1ccc(/C=C/c2ccc3cccc(OCc4ccccc4Cl)c3n2)cc1 8453074 AFXHSYZVRFIQJL-UKTHLTGXSA-N 429.903 6.563 0 50 IKAA O=C(Cn1cc(SCc2ccc(C(F)(F)F)cc2)c2ccccc21)N1CCCCCC1 8596100 LDAZAWDFQRLIHP-UHFFFAOYSA-N 446.538 6.355 0 50 IKAA O=C(Nc1ccc2c(c1)CCCN2C(=O)c1cccs1)c1cccc(C(F)(F)F)c1 8619497 GKTGHFDCHCUPPH-UHFFFAOYSA-N 430.451 5.612 0 50 IKAA CC(C)Oc1ccc([C@H](CC(=O)O)NC(=O)C2c3ccccc3Oc3ccccc32)cc1 8869175 XYJOHJIPAWQZAO-NRFANRHFSA-N 431.488 5.044 0 50 IKAA COc1ccc2cc(C(=O)[C@H]3CCCN(C(=O)Nc4ccc(SC)cc4)C3)ccc2c1 11944304 UALQBHCZMOSNKP-FQEVSTJZSA-N 434.561 5.697 0 50 IKAA COc1cccc(-c2nn(-c3ccccc3)cc2CN(Cc2c(C)nn(C)c2C)C2CC2)c1 12053066 IEVOAUAQAXRHOH-UHFFFAOYSA-N 441.579 5.063 0 50 IKAA CC(C)c1ccc(CN2CCC(n3nccc3NC(=O)c3ccccc3Cl)CC2)cc1 12055988 PVWUDUDVBKPYIR-UHFFFAOYSA-N 436.987 5.749 0 50 IKAA CCCC[C@H](CC)COC(=O)CCCCCCCCC(=O)OC[C@H](CC)CCCC 12405116 VJHINFRRDQUWOJ-PSWAGMNNSA-N 426.682 7.626 0 50 IKAA biogenic,in-vitro COc1cc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)ccc1OCC(=O)O 13683414 JYCRIMXWSSQQKX-UHFFFAOYSA-N 426.472 5.301 0 50 IKAA CCCc1nc2cccnc2n1C1CCN(C(=O)C2(c3ccc(OC)cc3)CCCC2)CC1 14994302 QPGSCLDOHKVOSK-UHFFFAOYSA-N 446.595 5.068 0 50 IKAA Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(C(F)(F)F)cc2)cc1 16310644 MRYQMGUQQZXSTJ-UHFFFAOYSA-N 434.439 5.067 0 50 IKAA CCOc1cc(C(=O)NC(=S)Nc2ccccc2[C@@H](C)CC)cc(OCC)c1OCC 16426445 FABWLPUHVFYVBC-INIZCTEOSA-N 444.597 5.523 0 50 IKAA CC(C)n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccc(Br)cc3)nc21 20603957 SHCYKKQYMYBURE-UHFFFAOYSA-N 426.286 5.402 0 50 IKAA COc1ccc2sc(S[C@@H]3CC(=O)N(c4ccc(Cl)c(Cl)c4)C3=O)nc2c1 100978397 MTKCYOFQOYXWFY-OAHLLOKOSA-N 439.345 5.036 0 50 IKAA O=C(O)[C@@H]1CS[C@H](c2ccccc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 212439972 ZVVZCIYXWWJGCS-XZOQPEGZSA-N 431.513 5.136 0 50 IKAA Cc1nn(Cc2c(Cl)cccc2Cl)c2sc(C(=O)Nc3cccc(O)c3)cc12 1775996346 IGUAWJOVBNVHMC-UHFFFAOYSA-N 432.332 5.719 0 50 IKAA C[C@@H](NC[C@@H](c1ccccc1)c1c[nH]c2ccccc12)C(=O)Nc1ccc2ccccc2c1 1875253629 GXWASSYFSYIEFC-IBVKSMDESA-N 433.555 6.070 0 50 IKAA O=C(Nc1cc(Cl)cc(Cl)c1)N1CCSC[C@@H]1c1cccc(C(F)(F)F)c1 1875305362 BETUUHDPTIXGGN-MRXNPFEDSA-N 435.298 6.334 0 50 IKAA O=C(Nc1nc(SC(F)(F)F)n[nH]1)c1c(F)cccc1Sc1ccc(Cl)cc1 1875307039 IIXIKOJJLMASBX-UHFFFAOYSA-N 448.854 5.613 0 50 IKAA O=C(NC[C@@H](O)c1cc(Cl)cc(Cl)c1)[C@]1(Cc2ccccc2)CCc2ccccc21 1875347077 QMKVIENJNDEKHX-NOZRDPDXSA-N 440.370 5.270 0 50 IKAA CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12 728335 AEYAHIBCLIJOGR-ZKKFKWFVSA-N 444.328 5.020 0 50 IKAA biogenic CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cncc(Br)c1 953154 ZIAQPTSZOUGEHH-UHFFFAOYSA-N 431.311 5.002 0 50 IKAA COc1ccc(-c2cc(C(=O)NCCc3cccc(Cl)c3)c3ccccc3n2)cc1OC 994618 CUDIVEBTOWWSST-UHFFFAOYSA-N 446.934 5.545 0 50 IKAA O=S(=O)(c1ccccc1)N1N=C(c2cccs2)C[C@@H]1c1ccc(Br)cc1 1149268 GEZHSFWIKDVYFO-GOSISDBHSA-N 447.379 5.051 0 50 IKAA aggregator Cc1ccc(N(Cc2ccc(C(=O)Nc3cccc(Cl)c3)cc2)S(C)(=O)=O)cc1C 1186045 NVUQVBCJVDJHAF-UHFFFAOYSA-N 442.968 5.175 0 50 IKAA CCOC(=O)c1c(NC(=O)COc2ccc(-c3ccccc3)cc2)sc2c1CC[C@@H](C)C2 1807820 LHRXXQCOKPMEMX-QGZVFWFLSA-N 449.572 5.734 0 50 IKAA Cc1ccc(-n2c(SCC(=O)c3ccccc3)nc3sc4c(c3c2=O)CCCC4)cc1 2183442 KAXXPHXYMUQKTJ-UHFFFAOYSA-N 446.597 5.609 0 50 IKAA CCn1c(SCC(=O)c2ccccc2)nnc1-c1sc2cc(Cl)ccc2c1Cl 2695685 NNRXDFBYWUNISO-UHFFFAOYSA-N 448.400 6.462 0 50 IKAA CCOc1ccc(-c2c(C)sc(NC(=O)c3c(C)noc3C)c2C(=O)OC(C)C)cc1 2738101 IPFOXABFHMXIFI-UHFFFAOYSA-N 442.537 5.545 0 50 IKAA CC1(C)C[C@@H](NC(=S)Nc2ccccc2)C[C@@](C)(CNC(=S)Nc2ccccc2)C1 8846827 LOOAQHXYFFVKPS-HYBUGGRVSA-N 440.682 5.545 0 50 IKAA CC(=O)c1cc(CN2CCC[C@@H](CCC(=O)Nc3ccc(C(F)(F)F)cc3)C2)cs1 12073778 ZTHWJPDFMWKJNG-INIZCTEOSA-N 438.515 5.600 0 50 IKAA COc1ccc2cc(C(=O)N3CCC[C@@H](C(=O)c4cccc5ccccc45)C3)n(C)c2c1 12449207 HJKIEPITAKCUKT-HXUWFJFHSA-N 426.516 5.075 0 50 IKAA CC[C@H](Nc1ncnc2sc(C(=O)N(C)Cc3nccs3)c(C)c12)c1cccs1 15072152 GYCZVVOHCJDPPS-ZDUSSCGKSA-N 443.623 5.353 0 50 IKAA COC(=O)c1cc(C)sc1NC(=S)Nc1c(C)nn(Cc2ccccc2Cl)c1C 19648408 QRKGOTIMRWKYAV-UHFFFAOYSA-N 449.001 5.167 0 50 IKAA O=C(NCCNC(=O)Nc1ccc(Cl)c(Cl)c1)Nc1ccc(Cl)c(Cl)c1 43191237 FKHKWWLUCOIWSR-UHFFFAOYSA-N 436.126 5.243 0 50 IKAA CCCC[C@H](CC)C[Si](C[C@H](CC)CCCC)(C[C@H](CC)CCCC)c1ccccc1 169818787 PBEVPYBJVHYCLP-NLDZOOGBSA-N 444.864 9.992 0 50 IKAA C[C@H]1CC[C@@]2(C)[C@H](C1)C(=O)C[C@@H]1[C@H]3CC[C@@H]4[C@H](CN5C[C@@H](C)CC[C@H]5[C@@]4(C)O)[C@@H]3C[C@H]12 247694634 YSOKTNCRCPDOCA-TYCRDEJFSA-N 427.673 5.162 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C=C[C@H]3[C@H]4CC[C@@H]([C@H](C)CCCC(C)C)[C@]4(C)CC[C@H]32)C1 257349564 OYEYIKXHJYRVQH-SKKXRSFYSA-N 428.701 7.815 0 50 IKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4Cc5no[n+]([O-])c5C[C@]4(C)[C@@H]3CC[C@@]12C 257350362 WOECLDQDCSEWTG-MNCXKLITSA-N 428.661 6.344 0 50 IKAA O=C(Nc1c(F)cc(Br)cc1Cl)c1cccc(OC[C@@H]2CCCO2)c1 408516089 MZGVSERZINLHMO-AWEZNQCLSA-N 428.685 5.052 0 50 IKAA CCc1ccc([C@@H](CNC(=O)c2cc(-c3ccc4ccccc4c3)on2)N2CCCC2)cc1 1775976120 OWVLXNZAOHBNRK-AREMUKBSSA-N 439.559 5.624 0 50 IKAA CC[C@H](CC1CCCCC1)C(=O)N[C@H]1C[C@@H](Nc2ccc(C(F)(F)F)cn2)C12CCC2 1875338070 NAOKGTIBHWQYMF-RLLQIKCJSA-N 437.550 5.936 0 50 IKAA O=C(Nc1ccccc1)c1ccc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 1075108 JSNWAISUZBYGEI-UHFFFAOYSA-N 444.512 5.532 0 50 IKAA O=C(C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1cc(Cl)cc(Cl)c1 1130631 ZPYOFBQIIIKKQM-AWEZNQCLSA-N 435.254 5.454 0 50 IKAA Nc1nc2n(n1)[C@H](c1ccc(OCc3ccccc3)cc1)C[C@H](c1ccccc1Cl)N2 1130991 BHGIHUSZQOQJFR-YADHBBJMSA-N 431.927 5.239 0 50 IKAA O=S(=O)(Nc1ccc(-c2csc(-c3ccccc3)n2)cc1)c1ccc(Cl)cc1 1169882 SLWXJYLHRFLHKY-UHFFFAOYSA-N 426.950 5.931 0 50 IKAA COc1ccc2c(c1)c(C(=O)N1CCN(c3ccccc3C)CC1)c(C)n2-c1ccccc1 1170685 MCUBEIZWCGCSSA-UHFFFAOYSA-N 439.559 5.218 0 50 IKAA CCOC(=O)c1c([C@H]2COc3ccccc3O2)csc1NC(=S)Nc1ccccc1 1175522 ZRBLWBBHJIXEBY-GOSISDBHSA-N 440.546 5.246 0 50 IKAA O=C(Nc1cccc(Br)c1)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 2082002 INGIZCKEZNLYAO-UHFFFAOYSA-N 437.724 6.570 0 50 IKAA CCCOc1ccc([C@H](CC(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 2276102 HBBWHROGKWQSHV-SANMLTNESA-N 436.573 5.880 0 50 IKAA O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 2582906 DJPIQOAAQHUHOB-UHFFFAOYSA-N 438.277 5.508 0 50 IKAA CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)Nc1sc2c(c1C(N)=O)CC[C@@H](C(C)(C)C)C2 2777216 FKSVSRIJDMOTSA-VQIMIIECSA-N 442.625 5.411 0 50 IKAA CC(=O)N(c1ccccc1)[C@H]1C[C@@H](C)N(C(=O)c2ccc(C(C)(C)C)cc2)c2ccccc21 2836013 FJUIADLFVDKJAP-HRFSGMKKSA-N 440.587 6.517 0 50 IKAA Cc1sc(N(C(=O)CCc2ccccc2)c2ccccc2Cl)nc1-c1ccccc1 2839810 BORMCUGEOWJXDI-UHFFFAOYSA-N 432.976 7.069 0 50 IKAA Cc1sc2nc(SCC(=O)c3ccc(Cl)cc3)n(-c3ccccc3)c(=O)c2c1C 2996649 ZHTFXKCNEFLNAL-UHFFFAOYSA-N 440.977 5.692 0 50 IKAA CC[C@H](NC1CCN(c2ccc(NC(=O)c3ccccc3F)cc2)CC1)c1cccs1 12247215 XDODHLIPNJWOCD-QHCPKHFHSA-N 437.584 5.849 0 50 IKAA COC(=O)c1c(NC(=S)Nc2cc(Cl)c(O)c(Cl)c2)sc2c1CC[C@H](C)C2 19643120 QDENIHUSCMRESY-QMMMGPOBSA-N 445.393 5.481 0 50 IKAA Cc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2ccc(CN3CCCC3)s2)n1 20454371 HLGPKDZZTCJXGI-HHHXNRCGSA-N 442.632 5.676 0 50 IKAA O=C(c1ccccc1)[C@@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3ccccc3)=NN12 100702309 OMKBOWOWNSAJIP-REWPJTCUSA-N 433.305 5.202 0 50 IKAA O=S(=O)(c1cc(Cl)cc(Cl)c1)c1cnc2c(F)cc(Cl)cc2c1Cl 232314155 QOOJUOPPSFRRII-UHFFFAOYSA-N 425.095 5.820 0 50 IKAA CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@@H]4[C@H]3CC[C@@]2(O)C1 254852408 XGBHFLNWQIPOQW-DMAKIMTISA-N 446.716 7.154 0 50 IKAA COC(=O)[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H]([C@@H](C)CCCC(C)C)[C@]4(C)CC[C@H]32)C1 257355283 AAYJGOKQTHXQBJ-DTTFFLKGSA-N 428.701 7.817 0 50 IKAA CCOc1ccc([C@@H]2C[C@H]2C(=O)Nc2ccc(-c3nc(-c4ccc(C)s4)no3)cc2)cc1 1775965043 SBDNONFJOFWVOJ-LEWJYISDSA-N 445.544 5.914 0 50 IKAA COc1cc(NCc2nc3cc(Br)ccc3s2)ccc1Br 1875329759 IBIYTIHMQMHVAN-UHFFFAOYSA-N 428.149 5.442 0 50 IKAA Cc1nc(COc2ccc(Cl)cc2)sc1C(=O)Nc1cc(F)cc(OC(F)F)c1 1875334033 VSNLDVHZJCTBOE-UHFFFAOYSA-N 442.846 5.677 0 50 IKAA Cc1ccc(C(C)C)c(Oc2ccc(NC(=O)[C@@H](C)N3C(=O)c4ccccc4C3=O)cc2)c1 991752 VHGKKDPDMDTGDH-GOSISDBHSA-N 442.515 5.534 0 50 IKAA Cc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(Cl)c3)nc3ccccc3c2=O)cc1 1129511 RVYJUHIAFKFJMO-UHFFFAOYSA-N 449.963 5.387 0 50 IKAA CC(C)(C)NC(=O)CSc1nc2ccc(NC(=O)c3ccccc3Cl)cc2s1 1180355 XLKREAQZQZEYMR-UHFFFAOYSA-N 433.986 5.209 0 50 IKAA CCOC(=O)c1c(NC(=O)c2c(-c3ccccc3Cl)noc2C)sc2c1CCCC2 1787730 OFNFQECALWDBEW-UHFFFAOYSA-N 444.940 5.673 0 50 IKAA CCN(Cc1ccccc1)N1C(=O)[C@@](CCCN(C)C)(c2ccccc2)c2ccccc21 2010174 RBFWBYHQTHKRMN-NDEPHWFRSA-N 427.592 5.098 0 50 IKAA Cc1ccccc1CSc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCC3 2259578 BUBVHHGJJLXJJG-UHFFFAOYSA-N 439.005 6.190 0 50 IKAA O=C(c1cc(-c2ccccc2Cl)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1 2736278 CIFLOYMNJAWIAT-UHFFFAOYSA-N 445.925 5.657 0 50 IKAA COc1ccc2cc(Br)ccc2c1CC(=O)Nc1nc2ccccc2s1 2860793 CQKMZWJHQULLPV-UHFFFAOYSA-N 427.323 5.402 0 50 IKAA Cc1cc(C)cc(NC(=O)[C@H]2CC23CCN(Cc2nc(-c4ccccc4)cs2)CC3)c1 11872007 YZQBOGDGAFTOED-JOCHJYFZSA-N 431.605 5.668 0 50 IKAA O[C@H](c1cccnc1)c1ccc2c(c1)CN(Cc1ccc(-c3ccccc3Cl)o1)CCO2 12029110 VHBJQIODQZLBSG-SANMLTNESA-N 446.934 5.471 0 50 IKAA CCCCc1nc(CN(Cc2cccnc2)CC2CCN(Cc3ccccc3C)CC2)c[nH]1 12305208 CVGSLMUBHMLVDG-UHFFFAOYSA-N 445.655 5.370 0 50 IKAA O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)C1CCN(C(=O)C2=CCCCC2)CC1 12709586 ZRTOBAWHDQJJSV-UHFFFAOYSA-N 429.520 5.172 0 50 IKAA CCCn1c(SCc2ccc(Br)cc2)nnc1-c1csc2c1CCCC2 14053359 KLVNONOIYSRUSH-UHFFFAOYSA-N 448.455 6.350 0 50 IKAA O=C(Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1)c1cc2ccccc2o1 55529216 FKTPCVQURMDDSP-UHFFFAOYSA-N 445.950 5.661 0 50 IKAA CC(C)C(=O)Nc1ncc(-c2cc(C(F)F)nn2-c2c(Cl)cccc2Cl)s1 72232826 IVUGBSGLHRJSSP-UHFFFAOYSA-N 431.295 5.835 0 50 IKAA in-vitro CN(CCNc1ccnc2cc(Cl)ccc12)CCNc1ccnc2cc(Cl)ccc12 144389735 WDGQVCRQXSYPCW-UHFFFAOYSA-N 440.378 5.546 0 50 IKAA in-vitro Cc1ccc2c(-c3ccccc3)nc(Nc3ccc(C(=O)Nc4ccccc4)cc3)nc2c1 242038592 VMJJZRZLUGHHPY-UHFFFAOYSA-N 430.511 6.601 0 50 IKAA CC(=O)N1N=C(c2cccc(C)c2)C[C@@H]1c1cn(-c2ccccc2)nc1-c1cccc(C)c1 328596961 BWRWYEOGJYVOFW-HHHXNRCGSA-N 434.543 5.854 0 50 IKAA CCOc1ccc([C@H]2CC(=O)c3c(nc4oc(-c5ccccc5Cl)cc4c3N)C2)cc1 334160873 NYQYAPFALMDZAX-OAHLLOKOSA-N 432.907 6.042 0 50 IKAA Cc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CSc1nncn1C 1818643 HIFBDKHQIUFIBF-UHFFFAOYSA-N 434.637 5.017 0 50 IKAA Cc1ccccc1NC(=O)CSc1ncnc2scc(-c3ccc(Cl)cc3)c12 1910725 MZFAYIUCMOFGCT-UHFFFAOYSA-N 425.966 6.051 0 50 IKAA COc1ccc(-n2c(SCc3ccc(F)cc3)nnc2-c2ccc(C(C)(C)C)cc2)cc1 2373605 LJFLUOMEYNHZDW-UHFFFAOYSA-N 447.579 6.672 0 50 IKAA CSc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(F)cc2)N2NC=NC2=N3)cc1 2449672 ZENKZVGSUOSJJW-RPWUZVMVSA-N 442.519 5.352 0 50 IKAA CC[C@H](C)c1ccc([C@H](C)NC(=O)c2cc(Br)ccc2OC(F)F)cc1 2792704 UCXWNIQRFDBPPI-STQMWFEESA-N 426.301 6.055 0 50 IKAA Cc1cccc(C(=O)Nc2ccc(NC(=O)[C@H](C)Oc3ccc(Cl)cc3Cl)cc2)c1 2849884 AGLNOALSXXDBNM-HNNXBMFYSA-N 443.330 5.960 0 50 IKAA CSc1ccc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)cc1 3001020 VSLFXUMMCPVAAP-JOCHJYFZSA-N 444.585 6.056 0 50 IKAA Cc1c(C)c2c(c(C)c1O)CC[C@](C)(CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)O2 9213625 GVJHHUAWPYXKBD-BXOOBUKZSA-N 430.717 8.840 0 50 IKAA biogenic,in-man Cc1cc(C)n(-c2cccc(C(=O)N(Cc3ccc(OCC4CCC4)cc3)C3CC3)c2)n1 11910057 GGVBRGYGDPSXIB-UHFFFAOYSA-N 429.564 5.473 0 50 IKAA COc1ccccc1CN1CCOc2c(O)cc(-c3cc(C)c4ccc(F)cc4n3)cc2C1 12513139 VKMAXUZCRYXDBH-UHFFFAOYSA-N 444.506 5.458 0 50 IKAA O=C(NCc1ccc(Cl)cc1Cl)c1ccc(CN2CCc3ccccc3C2)cc1 19850256 FZGDHIQRAHPRAY-UHFFFAOYSA-N 425.359 5.482 0 50 IKAA Cc1nn(Cc2ccccc2Cl)c2nc(-c3ccc4c(c3)OCO4)cc(C(F)F)c12 20615208 CUWVLRAWQFSYIG-UHFFFAOYSA-N 427.838 5.775 0 50 IKAA CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)CC[C@@]2(Cc3ccc4ccccc4c3)CCC(=O)N2)C1 104296404 JYOPLCUQYJCXMX-MLKSZZLFSA-N 432.608 5.239 0 50 IKAA O=C1O[C@H]2C[C@H]3C[C@@H]2[C@H]1[C@@H]3C(=O)Nc1ccc(Oc2ccccc2-c2ccccc2)cc1 239174460 QBBBQKLXRHRJKQ-GDLXKHTRSA-N 425.484 5.282 0 50 IKAA O=C(Nc1ccc(Cl)cc1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2 245295562 HTRCFFPKBBJCFC-PWXYAVEVSA-N 428.963 6.889 0 50 IKAA Cc1c(C2CCCCC2)noc1NC(=O)c1cnn(-c2ccc(F)cc2)c1C(F)(F)F 253429468 DDPROIYOSGZUJS-UHFFFAOYSA-N 436.409 5.627 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC=C3[C@H]2CC[C@]2(C)[C@@H]3CC[C@@H]2[C@H](C)CC[C@@H](C)C(C)C)C1 257357635 PDHBBLKLYCTOIR-NTCFZVPRSA-N 442.728 8.206 0 50 IKAA CCOC(=O)c1c(NC(=O)Cc2cccs2)sc(C(=O)Nc2ccccc2C)c1C 861315 ZAGPJASNWIVYMI-UHFFFAOYSA-N 442.562 5.037 0 50 IKAA O=C(Nc1ccccc1Br)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12 1116550 RSGBNNIVNJYJSZ-UHFFFAOYSA-N 447.288 5.645 0 50 IKAA CC1CCN(C(=O)c2c(NC(=O)c3ccco3)sc3c2CC[C@H](C(C)(C)C)C3)CC1 1173063 MOQNCQXNUAUYPN-INIZCTEOSA-N 428.598 5.617 0 50 IKAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CCCOc1ccc(OC)cc1 1778263 PLZDZBGTDHRRNO-UHFFFAOYSA-N 439.533 5.398 0 50 IKAA CCCCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc(Cl)c3Cl)N2C1=O 2496389 WLAARRZSMUKBKP-GHTZIAJQSA-N 442.346 5.553 0 50 IKAA COc1ccc(-c2ccc(S(=O)(=O)Nc3ccc(Br)cc3F)cc2)cc1 2830586 ITCWJTUMEYXSFU-UHFFFAOYSA-N 436.302 5.065 0 50 IKAA Cc1cc(C)c2nc(-c3ccncc3)cc(C(=O)Nc3ccc(Br)cc3)c2c1 6429599 IUBBHJSOEPANDV-UHFFFAOYSA-N 432.321 5.928 0 50 IKAA Clc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(Cl)cc2Cl)cc1 8431611 PTTWWHYHBOAEDB-UNMCSNQZSA-N 429.734 6.889 0 50 IKAA COc1cc(CN[C@@H]2CCCc3c2cnn3-c2ccccn2)ccc1OCc1ccccc1 12318431 PLYBJLAOAKEIIZ-HSZRJFAPSA-N 440.547 5.022 0 50 IKAA O=C(c1cc(=O)c2ccccc2o1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccccc1F 12719056 PCRFZDRKCQQXDU-SANMLTNESA-N 438.458 5.201 0 50 IKAA CC(C)(C)c1ccc(-c2csc(NC(=O)Nc3ccccc3Br)n2)cc1 13746025 OLJZCSBICXJEBC-UHFFFAOYSA-N 430.371 6.514 0 50 IKAA O=C(/C=C\c1ccc(Cl)cc1)Nc1ccc(-c2nc3cc(Cl)ccc3o2)c(O)c1 15746115 QRZSCZHJJMUFPU-KMKOMSMNSA-N 425.271 6.159 0 50 IKAA Cc1scc(C(=O)Nn2c(=S)[nH]c3sc(C)c(-c4ccccc4)c3c2=O)c1C 17095572 AJFZYVAEKKLHJA-UHFFFAOYSA-N 427.576 5.158 0 50 IKAA Cc1ccccc1NC(=O)c1c(NC(=O)C[C@H](C)CC(=O)O)sc2c1CCCCC2 17096034 BYDBLDFVEUDOAN-AWEZNQCLSA-N 428.554 5.017 0 50 IKAA CC1(C)C[C@H](NC(=O)Nc2cccc(F)c2)C[C@@](C)(CNC(=O)Nc2cccc(F)c2)C1 19640917 PJNGBGAJTFIEDC-GBXCKJPGSA-N 444.526 5.493 0 50 IKAA CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCNC(=O)c1cccnc1 168601089 YYQALOWPCKMFDQ-JLNKQSITSA-N 449.639 5.849 0 50 IKAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@@H](OC(C)=O)[C@@]12C 257356820 KNHGHMDIHVHLKX-IUQWPSFGSA-N 446.628 5.345 0 50 IKAA O=C(Nc1ccc(Cl)cc1)Nc1nc(-c2ncc(C(F)(F)F)cc2Cl)cs1 263640117 YFXCVQQMZKIGBU-UHFFFAOYSA-N 433.242 6.175 0 50 IKAA CN(Cc1ncc(Cl)cc1Cl)C(=O)C(C)(C)[C@@H](O)c1cc(Cl)cc(Cl)c1 1875346350 AQZQOYBHGIDTIR-INIZCTEOSA-N 436.166 5.413 0 50 IKAA O=C(Nc1ccc(Cl)c(Cl)c1)Nc1cnn(Cc2ccc(Cl)cc2Cl)c1 667209 JOYVNWDCFOZHSM-UHFFFAOYSA-N 430.122 6.189 0 50 IKAA COc1cc(C(=O)Oc2ccc(-c3ccccc3)cc2Br)cc(OC)c1OC 959491 ASROOXNHDPGDIK-UHFFFAOYSA-N 443.293 5.361 0 50 IKAA Cc1ccccc1-n1c(S)nnc1-c1cc(Br)c(Br)s1 2791733 YPUYXGKENSNIMM-UHFFFAOYSA-N 431.178 5.118 0 50 IKAA CCc1sc(N(C(=O)C2CCCCC2)c2ccc(C(=O)O)cc2)nc1-c1ccccc1 2839854 VLYZEDHNSPHPPE-UHFFFAOYSA-N 434.561 6.316 0 50 IKAA CC(C)(C)c1cc([C@H](O)c2nc3ccccc3n2Cc2ccccc2)cc(C(C)(C)C)c1O 2911374 NXRFOPSAWLYLLW-VWLOTQADSA-N 442.603 6.467 0 50 IKAA Cc1nn(C(=O)C23CC4CC(CC(C4)C2)C3)c(C)c1Sc1ccc(Br)cc1 4531295 LMBSFQJRIKIEQU-UHFFFAOYSA-N 445.426 6.270 0 50 IKAA O=C(Nc1nnc(-c2cccc(Br)c2)s1)Nc1ccc(Cl)cc1Cl 9042167 OPLYYUDCPDMWQL-UHFFFAOYSA-N 444.141 5.918 0 50 IKAA O=C(c1ccc(OC2CCN(Cc3cccc(OC4CCCC4)c3)CC2)cc1)N1CCCC1 12478023 KGHIREUZCSXFPK-UHFFFAOYSA-N 448.607 5.287 0 50 IKAA COC(=O)c1c(NC(=O)c2ccoc2)c2cc(NC3CCCCC3)cnc2n1CC(C)C 14534113 VMOWFMQEWHBSQZ-UHFFFAOYSA-N 438.528 5.069 0 50 IKAA CCn1c2ccccc2c2cc(CN3CCN(Cc4ccc(OC)c(OC)c4)CC3)ccc21 19781885 SYEJOEKBJARQNW-UHFFFAOYSA-N 443.591 5.149 0 50 IKAA COc1ccc(C2=NN3[C@H](c4ccccc4F)Oc4ccc(Cl)cc4[C@H]3C2)cc1OC 245246050 GPWQYIAEUMUSGJ-YKSBVNFPSA-N 438.886 5.739 0 50 IKAA C[C@H](N[C@H](C)[C@H]1CCN(Cc2ccccc2)C1)c1nc(-c2cccc(C(F)(F)F)c2)no1 252486075 DPHYODNXHRBPLX-UWVAXJGDSA-N 444.501 5.317 0 50 IKAA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@H](C(=O)O)[C@](C)(CC(=O)O)[C@H]3CC[C@]21C 257350731 ZSRBLQKLRBWBML-XLHONKRHSA-N 430.629 6.425 0 50 IKAA COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]12C 257356818 KNHGHMDIHVHLKX-GTLDARNKSA-N 446.628 5.345 0 50 IKAA c1ccc(-c2cc3c(N4CCN(c5ccccc5)CC4)nc(-c4ccccn4)nc3s2)cc1 1857799308 WBJSOVUHXLILDW-UHFFFAOYSA-N 449.583 5.747 0 50 IKAA C(=C/c1nc(NC[C@@]2(C3CC3)CCNC2)c2c3c(sc2n1)CCCC3)\c1ccccc1 1875339823 ZNLSAHUVIGKVCO-UWURSXPMSA-N 430.621 5.542 0 50 IKAA C[C@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)N1CCCc2ccccc21 901011 SUURSINTCWOPFE-HNNXBMFYSA-N 443.494 5.622 0 50 IKAA COC(=O)c1sccc1NC(=O)c1cc(-c2ccc(OC)c(OC)c2)nc2ccccc12 1112720 MNRXPMRJJUXLJQ-UHFFFAOYSA-N 448.500 5.019 0 50 IKAA Fc1cccc(-c2nnc(SCc3cc4c(cc3Cl)OCO4)n2-c2ccccc2)c1 2191932 PINLUNBGGIAWDA-UHFFFAOYSA-N 439.899 5.748 0 50 IKAA O=C(N[C@H](C(=O)O)c1ccc(-c2ccccc2)cc1)OCC1c2ccccc2-c2ccccc21 2583477 JYNSKJKLIWGGEZ-MHZLTWQESA-N 449.506 6.018 0 50 IKAA C[C@H](Oc1cccc(Cl)c1)C(=O)N(Cc1nc(-c2ccccc2)no1)C1CCCCC1 2885347 GPCYZNFMFKQTRE-KRWDZBQOSA-N 439.943 5.519 0 50 IKAA Cc1ccc2ncc(C(=O)c3ccc(C)c(C)c3)c(S(=O)(=O)c3ccc(F)cc3)c2c1 8605085 UDFGCOXANHGKMS-UHFFFAOYSA-N 433.504 5.363 0 50 IKAA aggregator CCc1ccc(N2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)[C@H](c4ccccc4)N3C2=S)cc1 9972892 ARBHSBYZRDRHTI-ZCYQVOJMSA-N 437.568 5.378 0 50 IKAA CC[C@@H](NC(=O)CCc1nnc(CCCCc2ccccc2)o1)c1nc2cc(C)ccc2[nH]1 11935458 CNBKZKUSOMDCMY-HXUWFJFHSA-N 445.567 5.020 0 50 IKAA COc1cccc(-c2ccccc2NC(=O)C2CCN(Cc3ccc(OC)c(F)c3)CC2)c1 12571057 ZRIMXPRLXVWPPN-UHFFFAOYSA-N 448.538 5.361 0 50 IKAA O=C(c1nc2sccn2c1CN1CC=C(c2ccccc2)CC1)N1CCCCCCC1 15065747 MJRXMBPSXRBJHT-UHFFFAOYSA-N 434.609 5.091 0 50 IKAA O[C@H](c1cccs1)C1CCN(Cc2nc(C(c3ccccc3)c3ccccc3)no2)CC1 15075156 AFGTVLYILURSCZ-VWLOTQADSA-N 445.588 5.257 0 50 IKAA O=C1OC2(CCCCC2)OC(c2ccccc2)=C1c1nc2ccccc2nc1-c1ccccc1 16247020 MEGVEYLHJBIGKH-UHFFFAOYSA-N 448.522 6.399 0 50 IKAA Cc1cccc(C(=O)N[C@@H](Nc2ccc(Br)cc2)C(Cl)(Cl)Cl)c1 16790946 QPQFRXJMDBBAPZ-OAHLLOKOSA-N 436.564 5.296 0 50 IKAA CCOC(=O)c1cc(C(=O)c2cccc(C(F)(F)F)c2)n2cnc(-c3cccs3)cc12 19833969 JBBKMHAXWHGKKE-UHFFFAOYSA-N 444.434 5.489 0 50 IKAA Cc1noc(C)c1COc1ccc(C(=O)Nc2ccn(Cc3ccccc3Cl)n2)cc1 20616250 FKXPEPCPUQPDQS-UHFFFAOYSA-N 436.899 5.021 0 50 IKAA CC(C)CNC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 334162793 ZLYQIMSFKCNNRR-SGNAILLMSA-N 447.704 5.166 0 50 IKAA COc1cc(-c2nc(COC(=O)C(C)(C)c3cccc4ccccc34)cs2)ccc1O 2325852678 OFWYGPVIKOBPQG-UHFFFAOYSA-N 433.529 5.699 0 50 IKAA CCOc1cccc(-c2cc(C(=O)Nc3cccc(C(=O)OC)c3)c3ccccc3n2)c1 681793 KEDMXUIFEQLTHU-UHFFFAOYSA-N 426.472 5.339 0 50 IKAA CC(=O)c1ccc(NC(=O)c2cc(-c3cccc(Br)c3)nc3ccccc23)cc1 1112152 YETAHVCSADXPFW-UHFFFAOYSA-N 445.316 6.119 0 50 IKAA COc1ccc(-n2c(SCc3ccc(Cl)cc3Cl)nc3ccccc3c2=O)cc1 1837129 LQKJHEARRNSKPL-UHFFFAOYSA-N 443.355 5.993 0 50 IKAA Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)c3ccc4ccccc4c3)ccc12 2126683 SXSOHLAOGLNKGC-UHFFFAOYSA-N 434.491 6.107 0 50 IKAA biogenic Cc1ccc(-c2cc(C(F)(F)F)n3nc(-c4nnc(-c5ccccc5)o4)cc3n2)cc1C 2785612 YPLGXWZEHUAAHW-UHFFFAOYSA-N 435.409 5.749 0 50 IKAA O=C(N[C@H](c1ccccc1)c1ccc(Cl)cc1)c1ccccc1I 2839715 ZKKTZTFWCLQTQH-LJQANCHMSA-N 447.703 5.464 0 50 IKAA Cc1cc(NC(=O)c2ccc(-c3ccccc3)cc2)c(C)cc1I 2853410 LISNIZLKVAFCSW-UHFFFAOYSA-N 427.285 5.827 0 50 IKAA O=C(Nc1ccc(I)cc1Cl)c1cccc2c(Cl)cccc12 2881697 XWQONZWZZJJLII-UHFFFAOYSA-N 442.083 6.004 0 50 IKAA Cc1ccccc1C(=O)Nc1sc2c(c1C(=O)N1CCCCC1)CC[C@@H](C(C)(C)C)C2 2983885 DHUBEWYHEWPAPH-GOSISDBHSA-N 438.637 6.086 0 50 IKAA Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(C)cc2)cc1 8426626 PWFIAWWOPTVDMU-LADGPHEKSA-N 433.349 6.308 0 50 IKAA CCCCC(=O)N(c1ccc2oc(C)c(C(C)=O)c2c1)S(=O)(=O)c1ccc(F)cc1C 8590444 UVOGMKKTLLONAG-UHFFFAOYSA-N 445.512 5.303 0 50 IKAA COc1c(F)c(F)c(C(=O)Nc2ccc(-c3nc4ncccc4o3)cc2C)c(F)c1F 8974801 OZXDKHRJMIQQDC-UHFFFAOYSA-N 431.345 5.016 0 50 IKAA CCOc1ccc(NC(=O)CSc2nnc(-c3cccs3)n2-c2ccccc2)cc1 11210345 HKNZWPOKPJTVFS-UHFFFAOYSA-N 436.562 5.125 0 50 IKAA Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CN1CCC[C@H](c2nc3ccccc3o2)C1 23337410 GLLPFCIBYMOWNA-KRWDZBQOSA-N 441.453 6.190 0 50 IKAA Fc1cccc(Cl)c1[C@@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3ccc(Cl)cc3)=NN12 25782879 WWUJVYCIVPUKRG-KNQAVFIVSA-N 447.724 7.028 0 50 IKAA COc1cccc(-c2nc3cc(Cl)ccc3cc2CN[C@@H](C)c2cccs2)c1OC 64045188 HJIRHJSFSAPRBI-HNNXBMFYSA-N 438.980 6.485 0 50 IKAA Cc1cc(-n2cccn2)ccc1CN(Cc1cccnc1)CC1CCN(C2CCCC2)CC1 67757649 YJLNIOAFFZWILH-UHFFFAOYSA-N 443.639 5.233 0 50 IKAA Cc1nccn1CC[C@@H]1CCCCN1Cc1nc(C(c2ccccc2)c2ccccc2)no1 67920087 SBYKHNLZKGQTON-DEOSSOPVSA-N 441.579 5.200 0 50 IKAA CCOc1ccc(C2=NN3[C@H](c4cc(OC)ccc4OC)Oc4ccccc4[C@H]3C2)cc1 248380941 RPTPQDRMGKSWJG-BVAGGSTKSA-N 430.504 5.345 0 50 IKAA O=C(NCCCn1ccc2cc(C(=O)O)ccc21)OCC1c2ccccc2-c2ccccc21 725241085 WGFQSCPPFVDWKJ-UHFFFAOYSA-N 440.499 5.268 0 50 IKAA C[C@H](CNC(=O)N1CCC(c2nc3cc(Cl)ccc3o2)CC1)Oc1ccc(Cl)cc1 1875320026 CVIQBYOUEWYNLZ-CQSZACIVSA-N 448.350 5.491 0 50 IKAA Cc1oc2cc(OCc3ccc(Cl)cc3)ccc2c(=O)c1-c1ccc2c(c1)OCCO2 726163 QBRWERIAJKNCFI-UHFFFAOYSA-N 434.875 5.772 0 50 IKAA biogenic O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1c1cccc(Oc2ccccc2)c1 853058 FATARFJJBKFUSF-PAIGMYNKSA-N 443.502 5.876 0 50 IKAA CC(C)c1cccc(C(C)C)c1NC(=O)Cn1cnc2sc3c(c2c1=O)CC[C@@H](C)C3 956580 YAGXBUMWLLJJJH-MRXNPFEDSA-N 437.609 5.468 0 50 IKAA Cc1ccc([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4Cl)nc3O2)o1 1122691 IGTKEDUZWXMVJN-FQEVSTJZSA-N 436.924 5.889 0 50 IKAA COc1ccc2c(c1OC)C(=O)N(c1ccc(-c3nc4ccc(C)cc4s3)cc1)C2=O 1125903 QPNYECNXAAFZLB-UHFFFAOYSA-N 430.485 5.090 0 50 IKAA CS(=O)(=O)N(CC(=O)Nc1ccccc1-c1ccccc1)c1ccc(Cl)c(Cl)c1 1139964 OEAXFVBLJWOIDF-UHFFFAOYSA-N 449.359 5.065 0 50 IKAA CCOc1ccc(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)cc1Br 1156382 YZPQNNTTYUTCJS-UHFFFAOYSA-N 437.746 5.877 0 50 IKAA COc1ccc(Br)cc1C(=O)Nc1ccc2oc(-c3ccc(C)cc3)nc2c1 1176645 BWMAQHOLUYZGCA-UHFFFAOYSA-N 437.293 5.827 0 50 IKAA Fc1cccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2cccs2)N2N=CNC2=N3)c1 2542261 DULQRBLQAKSTLV-NHCUHLMSSA-N 436.899 5.345 0 50 IKAA CCn1cc([C@H](C)NC(=O)c2cc(-c3ccc(C(C)(C)C)cc3)nc3ccccc23)c(C)n1 2760346 AFTSZJAFPUKFDD-SFHVURJKSA-N 440.591 6.215 0 50 IKAA CCN(CC)c1ccc(NC(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)c(C)c1 2861371 MSBKDQXOYMKHGQ-UHFFFAOYSA-N 426.516 5.867 0 50 IKAA O=C(Nc1ccccc1-c1nc2ccccc2s1)c1ccc(-c2ccc(Cl)cc2)o1 2886229 KASMBVFTMDRMRH-UHFFFAOYSA-N 430.916 7.129 0 50 IKAA Cc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccccc4Cl)ccc3o2)c(C)c1 2981880 IOFLWJIPSSGPRG-UHFFFAOYSA-N 435.936 5.892 0 50 IKAA CC(C)(C)c1cc(C(=O)Oc2ccc(I)cc2)cc(C(C)(C)C)c1 3123147 FSEPPPAHILMPMO-UHFFFAOYSA-N 436.333 6.105 0 50 IKAA COc1cc2c(cc1C(c1ccccc1)(c1ccccc1)[C@H]1C=CC=CC1)NC(C)(C)C=C2C 3880457 BINAYCQJLSYSRF-SANMLTNESA-N 447.622 7.769 0 50 IKAA O=C(Nc1nc2ccc(Cl)cc2s1)c1nc(SCc2ccccc2)ncc1Cl 8868252 WBTVKYPEMVEPOT-UHFFFAOYSA-N 447.372 5.938 0 50 IKAA CCOc1cc(-c2csc3ccccc23)cc2c1OCCN(C(=O)Cc1ccsc1)C2 12123245 MIWKRHJDWSAHIU-UHFFFAOYSA-N 449.597 5.992 0 50 IKAA COc1ccc(C(=O)N2CCc3c([nH]c4ccccc34)[C@H]2c2cccc(C(F)(F)F)c2)o1 12430888 CMRBUABIGWQOSI-JOCHJYFZSA-N 440.421 5.576 0 50 IKAA COCc1cc(C)nc2sc3c(c12)N[C@@H](c1ccc(C)cc1)n1c-3nc2ccccc21 12447699 UDEGFPKUWWESKA-HSZRJFAPSA-N 426.545 6.049 0 50 IKAA COc1ccc(-c2nc(CN3CCC(C(=O)N4CCCCC4)CC3)c(C)o2)c2ccccc12 15069633 XRVIIHSOYOQSSN-UHFFFAOYSA-N 447.579 5.036 0 50 IKAA Cc1nc(CN(C)C(=O)c2sc3ncnc(NCCC4=CCCCC4)c3c2C)cs1 15071652 LZBCTSBODJKIBK-UHFFFAOYSA-N 441.626 5.339 0 50 IKAA CCOC(=O)c1c(NC(=O)C2CCCCC2)sc(C)c1-c1ccc(OC)c(OC)c1 16293158 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444.622 5.234 0 50 IKAA O=C(NCc1ccc(Cl)cc1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccccc1)N2 865667 SRBPZOCFAMXIDZ-SJLPKXTDSA-N 434.849 5.127 0 50 IKAA CCOC(=O)c1c(NC(=O)c2sc3ccccc3c2Cl)sc(C(=O)OC)c1C 1075111 MYRCHHPNNFOBQA-UHFFFAOYSA-N 437.926 5.140 0 50 IKAA Cc1ccc(-n2c(SCC(=O)C(C)(C)C)nc3sc4c(c3c2=O)CCCC4)cc1 2365601 HEUXBYNQROTEHL-UHFFFAOYSA-N 426.607 5.342 0 50 IKAA Cc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3C)nnc2-c2ccccc2)cc1 2851146 UWGIKIIVTFAQSY-UHFFFAOYSA-N 448.979 5.935 0 50 IKAA Cc1ccc2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@H](O)CNCc1ccccc1 2914325 DYRKYRSWTTUQDQ-HHHXNRCGSA-N 446.594 6.434 0 50 IKAA COc1ccc(S(=O)(=O)Nc2ccc(CSc3ccccc3)cc2C)cc1Cl 3016986 OUPMARCAGINUSW-UHFFFAOYSA-N 433.982 5.750 0 50 IKAA Cc1cc(O)c(-c2n[nH]c3c2[C@@H](c2ccc(Cl)cc2)N(Cc2cccnc2)C3=O)cc1C 9243389 DOTYCLSFTPYXFA-XMMPIXPASA-N 444.922 5.193 0 50 IKAA Cc1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1S(=O)(=O)Nc1ccccc1 10059751 JWKHCRXVCVIFLM-UHFFFAOYSA-N 434.439 5.067 0 50 IKAA O=C(NC1CCCC1)c1ccc(OC2CCN(C/C=C/c3ccco3)CC2)c(Cl)c1 12076619 SJKYPESVWCYBNA-XVNBXDOJSA-N 428.960 5.162 0 50 IKAA c1ccc(Cn2cc(CN3CCC[C@@H]3c3ccccn3)c(-c3ccc4c(c3)OCO4)n2)cc1 12308687 LPOVPYCGQIMYBS-XMMPIXPASA-N 438.531 5.059 0 50 IKAA Cc1nnc(SCC(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2C2CCCCC2)s1 12576034 VYVWCJLGVJLLOK-NRFANRHFSA-N 426.611 5.126 0 50 IKAA CC(C)Cc1cc(CN2CCc3c([nH]c4ccccc34)[C@@H]2c2nc3ccccc3n2C)n[nH]1 20137430 IMERAKHUVBOUDN-AREMUKBSSA-N 438.579 5.124 0 50 IKAA Cc1ccccc1-c1cc2c(c(OC[C@@H]3CCOC3)c1)OCCN(C/C=C/c1ccco1)C2 20271404 CMINFWPZFMGVHY-ZMTJCJBESA-N 445.559 5.578 0 50 IKAA CCn1ccc(CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(C(C)C)cc2)n1 20608081 OLRBUMJXKKCYEX-UHFFFAOYSA-N 425.598 5.545 0 50 IKAA Clc1ccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2ccccc2Cl)cc1 25575462 LJSOACZAHXWTPC-XZOQPEGZSA-N 447.325 5.798 0 50 IKAA COc1ccc2[nH]c(CN(Cc3cccnc3)CC3CCN(C4CCCC4)CC3)c(C)c2c1 55054765 OQLIWICBGFESLZ-UHFFFAOYSA-N 446.639 5.537 0 50 IKAA Brc1ccc(Br)c2nc(-c3ccccc3)c(-c3ccccc3)nc12 115853062 LELMSURPXIAXOW-UHFFFAOYSA-N 440.138 6.489 0 50 IKAA in-vitro CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 257350087 UQUASIHTKWBCJH-YKSJMXHPSA-N 444.744 7.076 0 50 IKAA CC(C)CNC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 334162796 ZLYQIMSFKCNNRR-ZSLTYQATSA-N 447.704 5.166 0 50 IKAA COc1ccccc1[C@@H]1C2=C(O)N(C(C)=O)CC2=Nc2cccc3c2c1cn3CC(C)C 888089621 STDIPDNAQPZCDT-QHCPKHFHSA-N 429.520 5.156 0 50 IKAA O=C(Nc1ncc(-c2ccc(Br)cc2)s1)c1cccc(Br)c1 1875303550 DBXGUVBUYGPUSP-UHFFFAOYSA-N 438.144 5.587 0 50 IKAA Cc1ccc(C(=O)Nc2c(Br)cc(Br)cc2Br)cc1 640488 LKKUEZGKQHDRMK-UHFFFAOYSA-N 447.952 5.535 0 50 IKAA CCn1cc([C@@H](C)NC(=O)c2ccc(COc3ccccc3Br)cc2)c(C)n1 652886 JKGTYDCEROUVBS-OAHLLOKOSA-N 442.357 5.044 0 50 IKAA CC(C)c1ccccc1Oc1coc2cc(OCC(=O)Nc3ccccc3F)ccc2c1=O 941390 SNXAEYGCLPMFBC-UHFFFAOYSA-N 447.462 5.865 0 50 IKAA Cc1ccc(N2CCN(C(=O)c3c(-c4c(F)cccc4Cl)noc3C)C[C@@H]2C)cc1 1113956 FBHSGVSCDBBWIV-HNNXBMFYSA-N 427.907 5.102 0 50 IKAA CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1-c1cc2cccc(OC)c2o1 1115007 XLVPSJSFCKMXDW-UHFFFAOYSA-N 436.537 5.067 0 50 IKAA Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)OCc3ccccc3)c(Cl)cc12 2812022 XYBOUAJUZPCHOO-UHFFFAOYSA-N 448.902 5.468 0 50 IKAA Cc1sc(NC(=O)c2cc(-c3ccccc3Cl)nc3c(C)cccc23)c(C(N)=O)c1C 2868180 CSAVXHOGZDQPLZ-UHFFFAOYSA-N 449.963 5.893 0 50 IKAA CCCCCCC(=O)N[C@H](NC(=S)Nc1cccc(Cl)c1)C(Cl)(Cl)Cl 2905397 RVGNNKXBYYXPGA-CQSZACIVSA-N 445.243 5.409 0 50 IKAA Cc1ccc(C)c(-c2cc(-c3ccccc3)cc(-c3ccccc3)[n+]2Cc2ccccc2)c1 5380035 IPRFZJUXHMFQAB-UHFFFAOYSA-N 426.583 7.640 0 50 IKAA Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1CN1CCC([C@@H](O)c2cccs2)CC1 12075368 XOEJHKAIEOFVRU-OAQYLSRUSA-N 446.956 5.039 0 50 IKAA S=C(Nc1ccn(Cc2cccc3ccccc23)n1)Nc1ccc(Cl)cc1Cl 13330415 UYXGXNJJCVCMOS-UHFFFAOYSA-N 427.360 6.200 0 50 IKAA Cc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(SCC(=O)c3ccccc3)o2)cc1 15856971 DNTYMNXYHGVWPP-UHFFFAOYSA-N 449.553 5.458 0 50 IKAA CC1=C(C)C[C@@H](C(=O)O)[C@@H](C(=O)Nc2sccc2C(=O)Nc2ccc(Cl)cc2)C1 17098230 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CN(C)Cc1cc(-c2ccccc2)ccc1OCC(=O)NCc1ccc(C(F)(F)F)cc1 12054445 OGJFDNHCWIYUKY-UHFFFAOYSA-N 442.481 5.129 0 50 IKAA CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(C(=O)Nc2ccc(C)cc2C)CC1 12197808 OSPWBUIYVYDPHZ-UHFFFAOYSA-N 428.960 5.377 0 50 IKAA CCOc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN23)cc1 13616464 FZRVRLNSLVYLIC-VWNXMTODSA-N 439.342 6.634 0 50 IKAA COc1ccc(NC(=O)N(C)C[C@@H]2CCCN(CCc3ccc(Cl)cc3)C2)c(C)c1 14969334 JCYDMXODECTNIT-FQEVSTJZSA-N 429.992 5.075 0 50 IKAA O=C(c1ccccc1C(F)(F)F)N1CC[C@H]2[C@H](CCC(=O)N2CCC2CCCCC2)C1 14989071 DZYGCOCWRZLJII-NQIIRXRSSA-N 436.518 5.129 0 50 IKAA CCn1c(SCc2c(F)cccc2Cl)nnc1[C@@H](C)Oc1ccc(Cl)c(C)c1 19631328 HXQUSEKAWRELLX-CYBMUJFWSA-N 440.371 6.485 0 50 IKAA Clc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccccc2)N2NC=NC2=N3)c(Cl)c1 19892141 PNEVKSZDOBTZKD-PKTZIBPZSA-N 447.325 5.798 0 50 IKAA Cc1nn(-c2ccc(F)cc2)c2nc(C34CC5CC(CC(C5)C3)C4)cc(C(F)(F)F)c12 20615631 CHEKCBKYIRJTMB-UHFFFAOYSA-N 429.461 6.355 0 50 IKAA O=C(Nc1cccc(-c2cc3ccccc3[nH]2)c1)C1CCN(Cc2cccc(O)c2)CC1 20725874 XDLSFLNJXKQLAZ-UHFFFAOYSA-N 425.532 5.391 0 50 IKAA Cc1c(C(=O)Nc2cc(C[S@@](C)=O)ccc2Cl)sc2nc(C(F)(F)F)ccc12 170629816 IAXYZBAJXYLGEW-MUUNZHRXSA-N 446.903 5.408 0 50 IKAA COCO[C@H]1C=C([C@@]2(O)C[C@H]3CC[C@@]2(/C=C/Oc2ccc(OC)cc2)C3(C)C)CCC1 216515459 SUCXDHDAXGASGW-QKCWMGGVSA-N 428.569 5.245 0 50 IKAA O=C(CCN1Cc2ccccc2O[C@H](c2ccccc2)C1)N1CCCC[C@H]1c1nccs1 244842312 UOIYYTHRBJOCPP-UPVQGACJSA-N 447.604 5.223 0 50 IKAA CC(C)(C)OC(=O)NCCC[C@@H](NC(=O)c1cc(F)c(F)c(F)c1F)c1ccccc1 253429917 VNNAOHOTMATQNI-MRXNPFEDSA-N 440.437 5.019 0 50 IKAA CC(=O)O[C@@H]1CC[C@@H]2CC[C@@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@]4(C)CC[C@@H]3[C@@]2(C)[C@H]1O 257349619 PJMRSXHCPMQGJA-VRNHRVQZSA-N 446.716 7.010 0 50 IKAA CCCSc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2ccc(C)cc2)cc1 822996031 RIXPQWXSVMUCRK-UHFFFAOYSA-N 441.600 6.280 0 50 IKAA CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1 1772572861 VPHJABWIKCBGMC-UHFFFAOYSA-N 434.411 6.292 0 50 IKAA in-vitro CC[C@H](CC(F)(F)F)c1nc(-c2cccc(N3CCCC3)n2)nn1[C@@H](C)c1ccncc1 1875349306 SWBWQPNIXVKPMO-DLBZAZTESA-N 444.505 5.391 0 50 IKAA CCc1ccccc1NC(=O)c1cc2nc(-c3ccc(C)c(C)c3)cc(C(F)(F)F)n2n1 650814 QCRXYQDJOQKLRQ-UHFFFAOYSA-N 438.453 5.847 0 50 IKAA CC(=O)Nc1ccccc1-c1nc2ccccc2nc1OCC(=O)c1ccc(Cl)cc1 1127744 WCTLKBHITRHYIV-UHFFFAOYSA-N 431.879 5.170 0 50 IKAA CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CSc3ccccc3)cc2C)cc1 1149278 SXFYAYSPNAKEMG-UHFFFAOYSA-N 426.563 5.047 0 50 IKAA CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4C[C@@H](C)C[C@H](C)C4)cc3n2)s1 2788641 PYWYMKSEQVGVCS-STQMWFEESA-N 436.503 5.157 0 50 IKAA CCCNC(=O)c1c(NC(=O)c2ccccc2Cl)sc2c1CC[C@@H](C(C)(C)C)C2 2986905 XJKOKMYMQZEULI-CQSZACIVSA-N 433.017 5.945 0 50 IKAA COc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1Br 2997842 PQKXHCWUEDVNPK-UHFFFAOYSA-N 444.712 5.594 0 50 IKAA Cc1ccc(C)c(N2CCN(C(=O)Cn3c(-c4cccs4)cc4ccccc43)CC2)c1 8602197 BCSFPWOHHMVJHT-UHFFFAOYSA-N 429.589 5.335 0 50 IKAA O=C(Nc1ccc(C(=O)O)cc1)/C(=C\C=C\c1ccccc1)NC(=O)c1ccccc1Cl 8861345 DPMLQYLKZKSNIH-OGMQXUJQSA-N 446.890 5.004 0 50 IKAA O=C(c1cn(C(c2ccccc2)c2ccccc2)nn1)N1CC[C@H](c2ccccc2Cl)C1 11717504 ZHRCWVXWRJFYFZ-NRFANRHFSA-N 442.950 5.199 0 50 IKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(C)C)cc2)c2ccccc2C)cc1 14166216 WBNYQJDVRHBVBB-UHFFFAOYSA-N 436.577 5.261 0 50 IKAA CCc1ccc(-c2cc(C(=O)NCc3cnn(CC)c3)c3ccc(Cl)c(C)c3n2)cc1 17098276 WIJRKTAWHASVRV-UHFFFAOYSA-N 432.955 5.572 0 50 IKAA COc1cccc(-c2nc3c(OC)ccc(OC)c3cc2CN[C@H](C)c2cccs2)c1 64002435 QKILCHVJMQUPEX-MRXNPFEDSA-N 434.561 5.840 0 50 IKAA CCc1sc(NC(=O)OCC2c3ccccc3-c3ccccc32)nc1-c1ccccc1 86036963 OZNDWPSCTAKMOE-UHFFFAOYSA-N 426.541 6.734 0 50 IKAA C[C@@H]1[C@@H](Nc2nc(CN3CCOCC3)nc3scc(-c4ccccc4)c23)CCC[C@H]1C 239321941 IYHXKSRTJBSOST-LQWHRVPQSA-N 436.625 5.427 0 50 IKAA Cc1nn(C)c(Oc2cccnc2)c1NC(=O)c1cc(C)n([C@H](C)c2ccccc2)c1C 727387390 DOHPYKBLCRHYJB-GOSISDBHSA-N 429.524 5.196 0 50 IKAA O=C(CC(F)(F)F)Nc1ccc(NC(=S)NCc2cccc(C(F)(F)F)c2)cc1 800828135 KFQVVACYQUUKIU-UHFFFAOYSA-N 435.393 5.083 0 50 IKAA Cc1ccc(C2(CNC(=O)c3cc(-c4ccc5c(c4)CCCC5)on3)CCCCC2)cc1 1857798551 MVEVDAGCOPWDKN-UHFFFAOYSA-N 428.576 6.161 0 50 IKAA Fc1ccc(-c2ccc(CNc3ccc(Br)c(Br)c3)o2)cc1 2325800385 AXHSFSFQHDROQP-UHFFFAOYSA-N 425.095 6.223 0 50 IKAA Cc1ccc(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1C 1072588 BLKWUVDLUFHZQH-UHFFFAOYSA-N 442.968 5.099 0 50 IKAA CC1(C)Cc2c(sc3nc(SCc4c(Cl)cccc4Cl)nc(N)c23)CO1 2220428 IBKQXIDDHIIJPE-UHFFFAOYSA-N 426.394 5.724 0 50 IKAA Cc1cc(C)cc(NC(=O)CSc2nnc(SCc3ccc(Cl)cc3)s2)c1 2262736 LUEHPPFTRIZZKT-UHFFFAOYSA-N 436.027 5.831 0 50 IKAA COC(=O)CSc1nc(SCc2ccccc2)nc2sc3c(c12)CC(C)(C)OC3 2445425 UVTIGPMPJIGEOE-UHFFFAOYSA-N 446.619 5.100 0 50 IKAA O=C1OC(c2ccccc2F)=N/C1=C/c1ccccc1OCCOc1ccccc1Cl 2822471 ZQNFMEWPOOIYSK-HMMYKYKNSA-N 437.854 5.281 0 50 IKAA O=C(Nc1ccccc1-c1ccccc1)c1cc(-c2ccncc2)nc2ccc(Cl)cc12 6457454 UOHKMZIWZBOHLZ-UHFFFAOYSA-N 435.914 6.870 0 50 IKAA O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nnc(-c2ccccc2Br)s1 8817102 SJIYZBPQRVGUQI-UHFFFAOYSA-N 444.141 5.918 0 50 IKAA CC(C)CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=N)NC2=O)cc1 13785726 OAJKUGWIHNLMKF-STZFKDTASA-N 432.549 5.103 0 50 IKAA CC(=O)Nc1ccc(NC(=O)c2cc(-c3cccc(OC(C)C)c3)nc3ccccc23)cc1 19629749 BNBBPYFHSGVYNZ-UHFFFAOYSA-N 439.515 5.900 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC=C3C4=CC[C@@H]([C@H](C)CCCC(C)C)[C@]4(C)CC[C@H]32)C1 257349090 LKBQYPDBPYLWJW-LRUVKOSTSA-N 426.685 7.880 0 50 IKAA COc1cc([C@@H]2CC(=O)Nc3cccc4c3c2cn4Cc2cccc(F)c2)cc(OC)c1O 409415517 MYVOSGXRLLLEDX-SFHVURJKSA-N 446.478 5.026 0 50 IKAA CC(C)CC(C)(C)C(=O)N1CCC[C@H](C2CN(c3nc(Cl)nc4c3C[C@@H](C)CC4)C2)C1 1875337092 SUVIXINBJFJXGK-ROUUACIJSA-N 447.067 5.002 0 50 IKAA Cc1cccc2c1[C@@H](C)C[C@@H]2CC(=O)Nc1cccc(-c2nc3ccc(Cl)cc3[nH]2)c1 1875353291 ZHWSNLOUBHWBAI-FUHWJXTLSA-N 429.951 6.811 0 50 IKAA CC[C@H](Sc1nnc2c3ccccc3n(C(C)C)c2n1)C(=O)Nc1ccccc1OC 796582 UELUGZLMCRICCD-IBGZPJMESA-N 435.553 5.078 0 50 IKAA O=C1c2ccccc2N[C@H](c2ccc(Br)cc2)N1c1ccc(Cl)c(Cl)c1 2464204 UHJCXIQQULKWIE-IBGZPJMESA-N 448.147 6.527 0 50 IKAA CCOc1ccc(CN(CCc2ccc3c(c2)OCO3)Cc2ccc(OC)cc2OC)cc1 2752870 HCAYRYMSLOJJLD-UHFFFAOYSA-N 449.547 5.076 0 50 IKAA CCCCOc1ccc(-c2cc(C(=O)Nc3ccc(C(=O)O)cc3)c3ccccc3n2)cc1 2762009 PJVHQGZFQKYCNE-UHFFFAOYSA-N 440.499 6.031 0 50 IKAA CSc1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccc(C)cc2)cc1 2859544 ICPJGWPDUKVGFJ-HSZRJFAPSA-N 445.515 5.708 0 50 IKAA COC(=O)c1ccc(NC(=O)c2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)cc1 3005276 YTKPQOZFKFARJO-UHFFFAOYSA-N 439.427 5.189 0 50 IKAA CCOC(=O)c1[nH]c2c(c1Cc1ccccc1C)C(=O)C[C@@H](c1cc(OC)ccc1OC)C2 8594115 LHBZTVSZFKJJOO-SFHVURJKSA-N 447.531 5.021 0 50 IKAA O=C(CCCc1ccccc1)Nc1ccnn1C1CCN(Cc2ccc(Cl)cc2)CC1 11760920 VZVSNQFZTIYLDI-UHFFFAOYSA-N 436.987 5.335 0 50 IKAA CCOc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2cc(OC)ccc2OC)cc1 25582218 RPTPQDRMGKSWJG-ZEQKJWHPSA-N 430.504 5.345 0 50 IKAA Clc1ccc(C2=NN3[C@H](c4ccccc4Br)Oc4ccccc4[C@H]3C2)cc1 33687040 HRIQKYSYHRQYIC-IRLDBZIGSA-N 439.740 6.345 0 50 IKAA Fc1ccc(CN2CCN(c3ncnc4scc(-c5ccc(Cl)cc5)c34)CC2)cc1 54290399 RXPYBXFEFCZKCR-UHFFFAOYSA-N 438.959 5.473 0 50 IKAA CC1=NN(c2ccc(Cl)cc2)C(=O)[C@@]12Cc1cc(C(F)(F)F)ccc1N1CCCC[C@H]12 248012430 JKFFPBPVDGNIPG-UNMCSNQZSA-N 447.888 5.683 0 50 IKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@]3(C)/C=C(\C)O)cc1 254401000 YLSMCVTZUOBINC-BMPCTQGYSA-N 429.314 5.179 0 50 IKAA Fc1ccc([C@H]2Cn3cnc(-c4nc(-c5cccc(C(F)(F)F)c5)no4)c3CO2)cc1 263617533 OGRNPADGHDRIKR-QGZVFWFLSA-N 430.361 5.030 0 50 IKAA COc1ccc(-c2c(C)oc3c(ccc4oc(-c5ccccc5)c(CC(=O)O)c43)c2=O)cc1 1857526401 FANSICZGHDOXMW-UHFFFAOYSA-N 440.451 5.817 0 50 IKAA Cc1ccc2cccc(OS(=O)(=O)c3cc(Cl)c(Cl)cc3Br)c2n1 1875318099 FCKYOCCBNFTOKZ-UHFFFAOYSA-N 447.137 5.380 0 50 IKAA CC[C@H](C)C[C@H](C)C(=O)N1CCCC2(CCN(c3cc(C)nc([C@@H](C)CC)n3)CC2)C1 1875338099 NOJCCIBARIAQMJ-ACRUOGEOSA-N 428.665 5.580 0 50 IKAA CCOC(=O)c1sc(NC(=O)c2oc3cc(C)ccc3c2C)c(C(=O)OCC)c1C 1057197 JPWQPUVZBNFIRG-UHFFFAOYSA-N 429.494 5.025 0 50 IKAA Cc1cc(I)ccc1NC(=O)C(C)(C)Oc1ccc(Cl)cc1 1068464 YEKJHUVNVSSSHP-UHFFFAOYSA-N 429.685 5.049 0 50 IKAA CC1=C[C@@H](c2cnc(-c3ccccc3)c(C)c2)CN(C(=O)c2ccccc2)[C@@H]1c1ccccc1 2070170 MVBXUYKCAZPUFX-DGPALRBDSA-N 444.578 6.984 0 50 IKAA CC1=C(OC(=O)c2ccc(Br)cc2)C(C)(C)[C@@H](c2ccc(Cl)cc2)OC1=O 2304045 IKAZLGKWTWSIQA-GOSISDBHSA-N 449.728 5.858 0 50 IKAA O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)Nc1ccc2ccccc2c1 2575852 VQYHTUOERORXEX-UHFFFAOYSA-N 448.551 6.090 0 50 IKAA O=C(NC(=S)Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(-c2ccccc2)cc1 2828395 UXQNNVKWBYQUCZ-UHFFFAOYSA-N 449.535 6.289 0 50 IKAA CCn1c2ccccc2c2cc(NS(=O)(=O)c3ccc4c5c(cccc35)C(=O)N4)ccc21 2847044 YPEHPSQPVDLNIU-UHFFFAOYSA-N 441.512 5.334 0 50 IKAA Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccccc1)N(c1cccc(C(F)(F)F)c1)C3=O 3017123 GNAAATHBPIXZKU-OAQYLSRUSA-N 435.401 5.870 0 50 IKAA CCCC[C@H](CC)COC(=O)CCCCCCCCC(=O)OC[C@@H](CC)CCCC 4521837 VJHINFRRDQUWOJ-ZEQRLZLVSA-N 426.682 7.626 0 50 IKAA biogenic,in-vitro C/C=C/C(=O)N1C(=O)CC[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1 5494771 TYXQYVQJRVQZHC-VXGXWDIKSA-N 425.528 5.089 0 50 IKAA CC(=O)c1ccc(NC(=O)N2CCC[C@H](C(=O)c3ccc(-c4ccccc4)cc3)C2)cc1 12479347 ACTNYBUNURCCED-DEOSSOPVSA-N 426.516 5.683 0 50 IKAA Clc1ccccc1[C@@H]1Oc2ccc(Br)cc2[C@H]2CC(c3cccs3)=NN12 13749283 PAAZRULKKFCYNS-XLIONFOSSA-N 445.769 6.406 0 50 IKAA C[C@H](Cc1cccs1)NC(=O)CC[C@@]1(Cc2ccc(-c3ccccc3)cc2)CCC(=O)N1 14964806 LPUYXFSZSBRGIR-HRFSGMKKSA-N 446.616 5.134 0 50 IKAA c1ccc(-c2nn(-c3ccccc3)cc2CN[C@@H]2CCCc3c2cnn3-c2ccccn2)cc1 15075021 QXIDJIQGQGBYKM-RUZDIDTESA-N 446.558 5.287 0 50 IKAA Cc1cc(NC(=O)c2ccc(OCC(C)C)cc2)ccc1NC(=O)c1cc2ccccc2o1 16282608 TYWUWEXYMISDHM-UHFFFAOYSA-N 442.515 6.281 0 50 IKAA CCCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1csc(C)c1 17096652 ZHIRLBLECJGEEK-UHFFFAOYSA-N 429.596 5.066 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C=C[C@@H]3[C@H]4CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@]4(C)CC[C@H]32)C1 257350404 XGGXCIMQFOVACT-PJMRAVJPSA-N 442.728 8.061 0 50 IKAA O=C(CN(Cc1ccccc1)c1ccccc1)NC1(c2ccccc2Br)CC1 2325874294 HJQSWAASFLIRBN-UHFFFAOYSA-N 435.365 5.261 0 50 IKAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4ccc5c(c4)CCC5)c3n2)cc1 649118 FQDXOCYSRZMMND-UHFFFAOYSA-N 434.446 5.084 0 50 IKAA Nc1c(C(=O)Nc2ccc(F)c(Cl)c2)sc2nc3c(c(C(F)(F)F)c12)CCC3 664067 DUOMHHHGKNBNOE-UHFFFAOYSA-N 429.826 5.431 0 50 IKAA Cc1ccc(C)c(NC(=O)Nc2cc(NC(=O)Nc3cc(C)ccc3C)c(C)nc2C)c1 1128276 SJQDMIDDPALKHZ-UHFFFAOYSA-N 431.540 6.220 0 50 IKAA COc1ccc2c(c1)C(C)=CC(C)(C)N2C(=S)NC(=O)c1ccc(Br)cc1 1201859 GRLMKRANGHHFJW-UHFFFAOYSA-N 445.382 5.175 0 50 IKAA COc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(F)cc3)c2)cc1Br 1229506 QWWLASKIRMRUDU-UHFFFAOYSA-N 443.272 5.101 0 50 IKAA CC(=O)Oc1ccc2ccccc2c1[C@@H](NC(=O)Cc1ccccc1)c1ccccc1Cl 2063569 FENXQLVGXFEBTI-MHZLTWQESA-N 443.930 5.867 0 50 IKAA aggregator C[C@@H]1CN=C(N(C(=O)Nc2ccc(Cl)cc2)c2ccc(OC(F)(F)Cl)cc2)S1 2192033 UMRVECAFIJRRQV-LLVKDONJSA-N 446.306 6.038 0 50 IKAA O=C(COc1ccc(Cl)cc1)Nc1ncc(Cc2ccc(Br)cc2)s1 2669795 WZFJHENEJIXVFP-UHFFFAOYSA-N 437.746 5.167 0 50 IKAA O=C(OCc1ccccc1)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccccc1Cl 2902347 HZGLTPCVDYHLIU-STZFKDTASA-N 426.299 5.508 0 50 IKAA O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(-c2nc3ccccc3s2)c(O)c1 2936885 XPYQMHIROGGZET-UHFFFAOYSA-N 445.327 5.993 0 50 IKAA C[C@H](Cc1ccccc1F)N1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1 11844590 WHIGABCMBUZJAH-OAQYLSRUSA-N 448.586 5.252 0 50 IKAA O=C(CCc1nnc(CCCCc2ccccc2)o1)N[C@H](c1ccccc1)c1ccco1 11874494 DNFYDTVEDFXOLJ-AREMUKBSSA-N 429.520 5.066 0 50 IKAA Cc1ccc(-c2ccc(C(=O)Nc3ccc(NC(=O)c4ccco4)c(Cl)c3)o2)cc1C 12855176 ITWIIFCTCKPVEI-UHFFFAOYSA-N 434.879 6.314 0 50 IKAA CCCOC(=O)c1c(NC(=O)C23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)sc(C(=O)OC)c1C 13959789 PDFIODDBYKSOSY-DENWDJDJSA-N 447.597 5.345 0 50 IKAA COc1ccccc1[C@@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccco3)=NN12 25559817 ZQLZSUTVFARGDZ-UTKZUKDTSA-N 425.282 5.293 0 50 IKAA CC(=O)c1cc(CN(Cc2cccnc2)C[C@H]2CCCN(C3CCCCC3)C2)cs1 64143417 LPPZCECTZLGPFM-JOCHJYFZSA-N 425.642 5.393 0 50 IKAA O=c1sc2ccccc2c(O)c1C(c1ccccc1)c1c(O)c2ccccc2sc1=O 100299600 LYUUZYSMYFRFNH-UHFFFAOYSA-N 444.533 5.428 0 50 IKAA COc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC(=O)[C@@H](C)c1ccc(C[C@H]2CCCC2=O)cc1 252479449 BFIWXCINVKVDRY-OYRDERLMSA-N 444.575 5.386 0 50 IKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4CC[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@]4(C)CC[C@@H]32)C1 257357262 MXEWOTISHNVRHW-YCMJGGGKSA-N 440.712 7.982 0 50 IKAA Cc1ccc(Cl)cc1NC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1 1174459 SQVKXRPQAYVLDD-UHFFFAOYSA-N 449.359 5.136 0 50 IKAA CCOC(=O)c1c(NC(=O)COc2cc(C)ccc2C(C)(C)C)sc2c1CCCC2 1808235 LIYRGLYHJLXZKC-UHFFFAOYSA-N 429.582 5.427 0 50 IKAA Cc1ccc(NC(=O)c2ccc(OC(=O)COc3ccccc3C(C)(C)C)cc2)c(C)c1 1916537 LZGDFMJVAQDUGW-UHFFFAOYSA-N 431.532 5.838 0 50 IKAA O=C(COc1ccc2oc(-c3ccco3)cc(=O)c2c1)Nc1ccccc1C(F)(F)F 1978237 WYLBWLVDXBASDK-UHFFFAOYSA-N 429.350 5.089 0 50 IKAA COc1ccc(-c2cc(=O)oc3c(C)c(OCC(=O)c4cccc(OC)c4)ccc23)cc1 2121345 PHUAYAOCHITLNI-UHFFFAOYSA-N 430.456 5.047 0 50 IKAA biogenic O=P(Nc1ccc(Br)cc1)(Oc1ccccc1F)Oc1ccccc1F 2963484 UBVPKQSCNWJJNQ-UHFFFAOYSA-N 440.180 6.405 0 50 IKAA CCc1cc2c(=O)c(-c3ccc(-c4ccccc4)cc3)c(C)oc2cc1OCC(=O)OC 2995476 MOWRLSPFHPYPSZ-UHFFFAOYSA-N 428.484 5.550 0 50 IKAA CC[C@H](NC(=O)c1cc2nc(C3CC3)cc(C(F)F)n2n1)C12CC3CC(CC(C3)C1)C2 8326232 XPHQYQCSUJVFEB-LHAYKEAYSA-N 428.527 5.269 0 50 IKAA COc1ccc(-c2cc(C(F)(F)F)nc3sc(C(=O)c4ccccc4)c(N)c23)cc1 8450599 JTJBLEHADGMTHH-UHFFFAOYSA-N 428.435 5.804 0 50 IKAA O=C(c1ccc(Oc2ccccc2)cc1)[C@@H]1CCCN(C(=O)c2ccc3nccnc3c2)C1 11878894 LYIHLGUREXMNKY-OAQYLSRUSA-N 437.499 5.157 0 50 IKAA O=C(c1ccc2oc(Cc3ccccc3)nc2c1)N1CCC[C@@H](OCc2ccccc2)C1 12072711 UVWNZLDFWUQDPF-HSZRJFAPSA-N 426.516 5.240 0 50 IKAA CN(Cc1ccsc1)Cc1cccc(OC2CCN(C(=O)C3CCCCC3)CC2)c1 12099800 XDQGSDFLDUCYBJ-UHFFFAOYSA-N 426.626 5.330 0 50 IKAA COc1ccc(-c2n[nH]cc2CN2CCC(CCC(=O)Nc3cccc(C)c3)CC2)cc1 12429257 FBLJHHAYKSRALQ-UHFFFAOYSA-N 432.568 5.025 0 50 IKAA COc1ccc([C@H]2c3[nH]c4ccc(OC)cc4c3CCN2C(=O)NC2CCCCC2)cc1 13961573 WMDNSHPZBWROQF-VWLOTQADSA-N 433.552 5.175 0 50 IKAA COCCCN(Cc1cc2ccc(SC)cc2nc1N(C)C)C(=O)c1ccc(C)cc1 14963171 CFJLDIFMWSHULB-UHFFFAOYSA-N 437.609 5.010 0 50 IKAA Cc1ccc(CN2CCOc3c(O)cc(-c4cc(C)c5ccc(F)cc5n4)cc3C2)s1 15068236 RGVOBSNLLRDMAY-UHFFFAOYSA-N 434.536 5.819 0 50 IKAA COc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1COc1ccc(F)cc1 17100237 WVQNVZDXAWYUHQ-UHFFFAOYSA-N 436.508 5.257 0 50 IKAA CCc1ccc(-c2csc(NC(=O)[C@H]3CC=CC[C@H]3C(=O)O)c2C(=O)OC(C)C)cc1 19634476 VTICAJCFULTFAQ-ZWKOTPCHSA-N 441.549 5.148 0 50 IKAA CSc1ccccc1NC(=O)COc1ccc2c(=O)c(Oc3ccccc3)coc2c1 22478429 MKLKFNYIEDMXRL-UHFFFAOYSA-N 433.485 5.325 0 50 IKAA C[C@H](NC(=O)c1ccc(-c2cc(F)c(F)c(F)c2)cc1)c1cccc(N2CCOC2=O)c1 170640203 VPUXIQFXQUUJRI-AWEZNQCLSA-N 440.421 5.219 0 50 IKAA CC1=C(C(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)[C@H](c2cccc(Cl)c2)n2ncnc2N1 252517511 KJUBZHQUJNPING-RIYQWJRFSA-N 428.964 5.224 0 50 IKAA O=C(Nc1ccc(Oc2ncccn2)cc1)c1[nH]ccc1-c1c(Cl)cccc1Cl 253425394 CWEVRSUGDZCFIT-UHFFFAOYSA-N 425.275 5.823 0 50 IKAA CC(=O)N[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 253612119 NIJKPJNXBCARQP-RXOZWRLSSA-N 427.717 7.533 0 50 IKAA Cc1cc(-c2ccc(NC(=S)NCC(C)C)c(C)c2)ccc1NC(=S)NCC(C)C 641143 ROZFHGBKPIOADK-UHFFFAOYSA-N 442.698 5.855 0 50 IKAA CCc1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(C)ccc2C)c1 1072744 YKUXQRBWTXEDCH-UHFFFAOYSA-N 442.968 5.572 0 50 IKAA Cc1ccc(-c2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)n2C)cc1 1132819 LHNCSGRNZSTNEK-UHFFFAOYSA-N 440.878 5.194 0 50 IKAA CCOC(=O)c1c(NC(=O)COc2ccc(C(C)(C)C)cc2)sc2c1CC[C@H](C)C2 1807811 HSLZWKCHHKDEHN-HNNXBMFYSA-N 429.582 5.365 0 50 IKAA O=C1c2ccccc2N[C@H](c2ccc(F)cc2)N1c1ccc(I)cc1 2817966 ZDGKGXKXVXVPHC-IBGZPJMESA-N 444.247 5.201 0 50 IKAA Cc1c2c(n(Cc3ccccc3)c1-c1ccccc1)[C@@H](c1ccccc1)Oc1ccccc1-2 3185614 UYBHKCAWYYCSRE-WJOKGBTCSA-N 427.547 7.661 0 50 IKAA COc1ccc(OC)c(CN(Cc2cccnc2)C[C@@H]2CCCN(C3CCCCC3)C2)c1 12308541 YUNZDJBUTVIQIU-QHCPKHFHSA-N 437.628 5.146 0 50 IKAA COc1cc(-c2cccc(OC)c2OC)cc2c1OCCN(Cc1sccc1C)C2 55152871 NMJWADHLIBZOTK-UHFFFAOYSA-N 425.550 5.144 0 50 IKAA COc1ccc(CN(Cc2cccnc2)C[C@H]2CCCN(C3CCCCC3)C2)cc1OC 55254225 XWQOTDKUAALVKE-XMMPIXPASA-N 437.628 5.146 0 50 IKAA CC(=O)c1ccccc1C(=O)N1CCC[C@H](CCC(=O)Nc2ccc(C(F)(F)F)cc2)C1 76915994 CGIHDFPSCLKTOG-QGZVFWFLSA-N 446.469 5.179 0 50 IKAA Cc1cccc(C)c1N1C(=O)[C@H]2[C@@H](c3ccc(Cl)cc3)N(c3ccccc3)O[C@H]2C1=O 229988930 DNRSHPPENRRNNQ-MDNUFGMLSA-N 432.907 5.008 0 50 IKAA S=c1n(CN2CCC[C@H]3CCCC[C@H]32)nc(-c2ccc3c(c2)OCO3)n1-c1ccccc1 229996165 KHMOHZCJMGUPHW-WIYYLYMNSA-N 448.592 5.411 0 50 IKAA Cc1ccccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(C(C)(C)C)cc3)[C@H]2C1=O 245311021 LNTRJTHXPKASLK-DSNGMDLFSA-N 440.543 5.344 0 50 IKAA CC(=O)O[C@@]12CC[C@@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@]4(C)CC[C@@H]3[C@@]1(C)CC[C@@H](O)C2 257348574 HBEWKQFSPOXTPI-PLCGNPHRSA-N 446.716 7.154 0 50 IKAA CC(=O)O[C@@H]1C(=O)[C@H]2[C@H](CC[C@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)C)[C@]2(C)CCCC[C@H]12 257350233 VTTIIPCPXXZOKN-MQKJNGOKSA-N 444.700 7.218 0 50 IKAA O=C(NCCCC[C@@H](CC(F)(F)F)C(=O)O)OCC1c2ccccc2-c2ccccc21 1772717107 XLLTVSXFLNSSJY-HNNXBMFYSA-N 435.442 5.349 0 50 IKAA CC[C@@H](Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)coc2c1)C(=O)OCc1ccccc1 1904889 CIDKUDVRSJZCPL-HSZRJFAPSA-N 448.902 6.014 0 50 IKAA O=C(COC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccc(Cl)cc1Cl 2079519 FRCFZMDWJOANMT-UHFFFAOYSA-N 436.294 6.248 0 50 IKAA O=c1c2cnn(-c3ccccc3)c2nc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 2452262 VXDBYEDOONMQMV-UHFFFAOYSA-N 433.298 5.545 0 50 IKAA COCCNC(=O)c1c(NC(=O)c2sc3ccccc3c2Cl)sc2c1CCCC2 2843356 CPCFCBWVGVIJCO-UHFFFAOYSA-N 448.997 5.124 0 50 IKAA Cc1ccc(NC(=O)CSc2nnc(COc3ccc4ccccc4c3C)n2C)c(C)c1 2851145 MEYIUIXEJWRRFX-UHFFFAOYSA-N 446.576 5.203 0 50 IKAA O=C(C1CCN(CCCc2ccccc2)CC1)N(CCc1ccccc1)Cc1ccccc1 8830312 BJEUNDABMRVMTC-UHFFFAOYSA-N 440.631 5.603 0 50 IKAA COc1ccc(-c2nc(CN3CCC[C@@H](COc4ccccc4F)C3)c(C)o2)cc1OC 12579971 OAQWLYPEOLKNIO-GOSISDBHSA-N 440.515 5.097 0 50 IKAA Clc1ccc(CN2CCN(c3ncnc4sc5c(c34)CCCC5)CC2)c(Cl)c1 55250659 VPHYSHCDPKMOCA-UHFFFAOYSA-N 433.408 5.199 0 50 IKAA O=C(Nc1ccc(Oc2ccccc2)cc1)C1CCN(c2cc(C(F)(F)F)ncn2)CC1 169772461 UPGJRSHICQFJIM-UHFFFAOYSA-N 442.441 5.143 0 50 IKAA CN(C)c1nc2ccccc2cc1[C@@H]1CC(=O)Nc2cccc3c2c1cn3Cc1ccccc1 263584974 CQHZQYHEQWIFIF-NRFANRHFSA-N 446.554 5.778 0 50 IKAA biogenic COc1ccc(Oc2ccc(CNC(=O)c3sc4cc(C)ccc4c3Cl)cc2)cc1 1775977382 YIBSDCRTPNQDKJ-UHFFFAOYSA-N 437.948 6.594 0 50 IKAA CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(-c2nc(=O)o[nH]2)cc1 1875272752 JRHOPPGYMIGCNN-UHFFFAOYSA-N 445.479 5.159 0 50 IKAA Cc1cc(Br)ccc1OCC(=O)Nc1ccccc1C(=O)Nc1ccccc1 674988 FTLGGQUCCXQVCW-UHFFFAOYSA-N 439.309 5.027 0 50 IKAA CC(=O)c1ccc(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccc(C)cc4)nc23)cc1 848661 WKYYTBIVMUVMDN-UHFFFAOYSA-N 438.409 5.178 0 50 IKAA COc1ccc(-c2cc(C(=O)O[C@@H](C)C(=O)c3ccccc3)c3cc(C)ccc3n2)cc1 2079434 WBBUVCWVLXMXTK-SFHVURJKSA-N 425.484 5.647 0 50 IKAA COc1ccc([C@H]2C[C@](C)(c3ccc(OC)cc3OC)Nc3ccccc3N2)c(OC)c1 2289060 JWVZTZOXYYWLSE-ZEQKJWHPSA-N 434.536 5.605 0 50 IKAA CCc1ccc(-c2cc(C(=O)O[C@H](CC)C(=O)c3ccccc3)c3cccc(C)c3n2)cc1 2578211 FEVZJXFZWZZVAP-AREMUKBSSA-N 437.539 6.591 0 50 IKAA C[C@@H](CNC(=O)/C=C/c1cccc2ccccc12)NC(=O)/C=C/c1cccc2ccccc12 2991262 FMKMLZUQCBYAAV-UUBDCECBSA-N 434.539 5.341 0 50 IKAA O=C(C[C@@H](c1cccc(Br)c1)[C@@H]1CCCCCCC1=O)c1ccc(Cl)cc1 4531629 OEYRDILRYYMBQV-SFTDATJTSA-N 447.800 6.999 0 50 IKAA CC(C)(C)c1cc(CN(CCc2ccccc2)Cc2ccccc2)cc(C(C)(C)C)c1O 4987765 UHHUAHDGMDLXJH-UHFFFAOYSA-N 429.648 7.232 0 50 IKAA COc1ccc(Cl)cc1NC(=O)CC[C@@H]1CCCN(C(=O)c2ccc3cc[nH]c3c2)C1 11775366 JVXVIYFINFVHMO-INIZCTEOSA-N 439.943 5.101 0 50 IKAA Cc1cc(C)n(-c2cccc(CN3CCC[C@@H](CCC(=O)Nc4ccccc4F)C3)c2)n1 11817909 RMTLLXIHIDOLOB-NRFANRHFSA-N 434.559 5.259 0 50 IKAA Cc1cc(C)cc(NC(=O)[C@@H]2CC23CCN(C(=O)Cc2cccc(C(F)(F)F)c2)CC3)c1 11973550 XIYDPEKXCNZMKE-NRFANRHFSA-N 444.497 5.132 0 50 IKAA COc1cc(CNCc2cc3ccc(F)cc3nc2-c2cccc(OC)c2)cc(OC)c1 12152080 KJJQJJMRWYLFDX-UHFFFAOYSA-N 432.495 5.357 0 50 IKAA COc1ccc(-c2nn(-c3ccccc3C)cc2CN(Cc2nccn2C)C(C)C)cc1F 12305677 WUBWMWXPKPQWQJ-UHFFFAOYSA-N 447.558 5.140 0 50 IKAA Cc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4cccs4)=NN23)cc1 13513985 FPXPCILUEYYFDG-NQIIRXRSSA-N 425.351 6.061 0 50 IKAA Cc1csc(-c2ccc(C(=O)N(C)[C@@H](C)c3cc(-c4ccccc4)[nH]n3)c(N(C)C)n2)c1 14984256 OAGWPDRUWMFNNW-KRWDZBQOSA-N 445.592 5.408 0 50 IKAA O=C(c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12)N1CCC[C@@H]1c1cccs1 15670991 GYDSNPADONPJLB-CQSZACIVSA-N 448.495 5.515 0 50 IKAA Cc1nn(-c2ccccc2)c(O)c1[C@@H]1Nc2ccccc2C(=O)N1c1ccccc1Cl 100288282 XSPRRCOZJOVUOX-JOCHJYFZSA-N 430.895 5.311 0 50 IKAA CC1(C)c2ccccc2-c2cc3c4cc(Br)ccc4n(-c4ccccc4)c3cc21 114582173 NCEDTMHPBMLCOH-UHFFFAOYSA-N 438.368 7.853 0 50 IKAA CCOc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccc(Cl)cc2)cc1 239328996 KAEZAQFUKSATGV-UPVQGACJSA-N 439.342 6.634 0 50 IKAA COc1ccc([C@H]2N[C@@H](c3ccc(OC)cc3)[C@H](C)[C@](O)(Cc3ccccc3)[C@H]2C)cc1 245294884 BTUTYNXWDXRDAN-OTSSDEFXSA-N 431.576 5.335 0 50 IKAA C[C@@H]1CC[S@](=O)CCN1c1nc(-c2cccs2)nc2scc(-c3ccccc3)c12 253425556 FFMFPVPMSIOAOQ-HOLBHBGLSA-N 439.631 5.434 0 50 IKAA CC(=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 253498056 XUGISPSHIFXEHZ-XAPRCGGASA-N 428.701 7.960 0 50 IKAA biogenic c1ccc(COc2ccc3c(Cc4nc(C56CC7CC(CC(C7)C5)C6)no4)c[nH]c3c2)cc1 1875353226 YDGXMLDJYPOKOT-UHFFFAOYSA-N 439.559 6.189 0 50 IKAA Cc1ccc(S(=O)(=O)/C(=C/Sc2ccc(Cl)cc2)NC(=O)c2ccccc2)cc1 820666 BMSFQZRYEJLKFE-RCCKNPSSSA-N 443.977 5.443 0 50 IKAA COc1ccc(CN(CC[C@@H](c2ccccc2OC)[C@@H]2CCOC(C)(C)C2)C(C)=O)cc1 856808 FKKMHJUUPABHDA-ISKFKSNPSA-N 439.596 5.431 0 50 IKAA biogenic O=C(Nc1nnc(SCc2ccccc2Cl)s1)c1ccccc1Br 1113947 PPFHWOKYQNTROZ-UHFFFAOYSA-N 440.775 5.499 0 50 IKAA CCOC(=O)c1c(NC(=O)c2sc3ccccc3c2Cl)sc2c1CC[C@@H](C)C2 2053567 GUBWRZJUEOANFC-LLVKDONJSA-N 433.982 6.170 0 50 IKAA COc1ccccc1NC(=O)c1c(NC(=O)c2cccc(C)c2)sc2c1CC[C@@H](C)C2 2185798 RRFLRDKLDIIVQU-MRXNPFEDSA-N 434.561 5.695 0 50 IKAA O=C(NC(=S)Nc1cccc(-c2nc3ccccc3o2)c1)c1ccc(Cl)cc1Cl 2824264 GPIAEMYBQYLQBI-UHFFFAOYSA-N 442.327 5.928 0 50 IKAA COc1ccccc1NC(=O)c1c(C)c(-c2ccc(Cl)cc2Cl)nc2ccccc12 2922297 DDGNGCKOXPTWHX-UHFFFAOYSA-N 437.326 6.778 0 50 IKAA CCCCn1c(SCC(=O)c2ccc(Cl)cc2)nc2sc3c(c2c1=O)CCCC3 2924940 DEFGMGKIJWZUNH-UHFFFAOYSA-N 447.025 5.765 0 50 IKAA CCOc1cc(OCC)cc(C(=O)Nc2cc(-c3nc4ccccc4s3)ccc2C)c1 2930707 DFWRFQYKQRQYKR-UHFFFAOYSA-N 432.545 6.321 0 50 IKAA O=C(Nc1ccc(-c2nc3ccccc3o2)c(O)c1)c1ccc(OCc2ccccc2)cc1 2936790 OKXGJSAILXAEQW-UHFFFAOYSA-N 436.467 6.032 0 50 IKAA CCCCOc1cccc(C(=O)NC(=S)Nc2nc(-c3ccc(Cl)cc3)cs2)c1 2984936 FOLWUCQLBOIYJL-UHFFFAOYSA-N 445.997 5.769 0 50 IKAA CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]12C 4097717 NJICGAVMYWKCMW-GWJXCKMPSA-N 442.728 7.738 0 50 IKAA biogenic,in-vitro COc1ccccc1[C@H]1c2[nH]c3ccccc3c2CCN1C(=O)c1ccc(C(C)=O)s1 11954074 SHKCPVFMWQISDG-DEOSSOPVSA-N 430.529 5.229 0 50 IKAA Cc1nc(NCc2cnc(-c3ccccc3)s2)sc1-c1ccn(Cc2ccsc2)n1 12244217 SIMUODZQJRUJAC-UHFFFAOYSA-N 449.630 6.160 0 50 IKAA Cc1cccc(-c2ccc(NC(=O)C3CCN(Cc4c(C)nn(C)c4Cl)CC3)cc2)c1 12440070 SBXPKDVJDRINSJ-UHFFFAOYSA-N 436.987 5.208 0 50 IKAA Clc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(Br)cc2)cc1 17445231 FUTWXPSZLPRXIS-IFMALSPDSA-N 439.740 6.345 0 50 IKAA COc1cc(NC(=O)c2cccc(OCc3ccccc3)c2)ccc1NC(=O)c1ccco1 22171089 CNIMKIUXUIRCFI-UHFFFAOYSA-N 442.471 5.372 0 50 IKAA Ic1cnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1 34529922 UJEYQAFIQWSUOR-UHFFFAOYSA-N 436.296 5.328 0 50 IKAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C 43758801 FDKJNVMJOZNFQP-BNKOHPLYSA-N 430.629 6.086 0 50 IKAA CC1(C)O[C@H]2[C@@H](O)C(F)=C(COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H]2O1 149093894 MMPZYZZSNMTBBI-NXCFDTQHSA-N 446.518 5.113 0 50 IKAA CCOc1ccc2c(c1)[C@@H]1CC(c3ccccc3)=NN1[C@@H](c1cccc(OC)c1OC)O2 216147207 YOBSMYXMJKDADT-BKMJKUGQSA-N 430.504 5.345 0 50 IKAA C[C@H]1N(c2nnc(-c3cccc4ccccc34)n2C[C@H]2CCCCO2)CCC12CCOCC2 461884113 YJOAAXCKPXLJIK-IFMALSPDSA-N 446.595 5.063 0 50 IKAA CN(CC(=O)NCCc1ccc2ccccc2c1)[C@H](c1ccccc1)c1ccc(F)cc1 2332239297 DYDSQSQWAIXBJU-MUUNZHRXSA-N 426.535 5.359 0 50 IKAA CC(=O)Nc1cc(C(=O)OCc2ccc(C(=O)Oc3ccc(Cl)cc3)cc2)ccc1C 1050835 VYJCQTXXBKZREE-UHFFFAOYSA-N 437.879 5.183 0 50 IKAA O=C(CSc1nnc(-c2cccnc2)n1C1CCCCC1)Nc1ccc(Cl)cc1 1143542 JWMVCBPQDJAFGI-UHFFFAOYSA-N 427.961 5.230 0 50 IKAA CCCSc1nnc2c(n1)O[C@H](c1ccc(Br)cc1)Nc1ccccc1-2 2187928 VWMLYCZFWZEQGS-QGZVFWFLSA-N 429.343 5.306 0 50 IKAA O=c1c2ccccc2nc(SCc2cccc(Br)c2)n1Cc1ccccc1 2840512 KWAJXFVLYCZNQA-UHFFFAOYSA-N 437.362 5.500 0 50 IKAA CCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)O 3864228 FIGYAUKROVGBCD-IAGOWNOFSA-N 429.538 5.038 0 50 IKAA CCCCc1ccc(-c2csc(NC(=O)Nc3ccccc3Br)n2)cc1 13746017 MEOQSEFTQHVZNU-UHFFFAOYSA-N 430.371 6.559 0 50 IKAA O=C(CSCc1ccc(Cl)cc1Cl)Nc1ccc(Br)cc1C(=O)O 13893273 XSXTYVLJSMXYDM-UHFFFAOYSA-N 449.153 5.326 0 50 IKAA O=C(Nc1cc(Cl)cc(Cl)c1)c1ccsc1NC(=O)[C@H]1CCCC[C@H]1C(=O)O 19633320 BHAVTUBUKOBJEL-UONOGXRCSA-N 441.336 5.137 0 50 IKAA COc1ccc(NC(=O)c2cc(-c3ccc(OC)cc3OC)nc3ccccc23)c(OC)c1 19640505 UOHILOBRARAREW-UHFFFAOYSA-N 444.487 5.189 0 50 IKAA CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19823596 YFANGJUYIWPDDQ-UHFFFAOYSA-N 448.994 5.431 0 50 IKAA COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)N(Cc1ccc(F)cc1F)CC2 22023185 AQVFEFCWMHJEPV-DEOSSOPVSA-N 429.894 5.783 0 50 IKAA COc1ccc(-c2csc(N3N=C(c4cccs4)C[C@@H]3c3ccccc3)n2)c(O)c1 39959712 YQIOTMKBPLTKOY-HXUWFJFHSA-N 433.558 5.942 0 50 IKAA Cc1ccc(C(=C2[C@H]3C=C[C@H]2[C@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]32)c2ccc(C)cc2)cc1 239275170 BGNXRDFIQQIMKJ-CDORBJOZSA-N 431.535 5.727 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC(=O)[C@@H]3[C@H]4CC[C@@H]([C@H](C)CCCC(C)C)[C@]4(C)CC[C@H]32)C1 257348524 GPYWHLREAIMALG-MDGLMYAWSA-N 444.700 7.218 0 50 IKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C(C)C)[C@@H](c3ccc4ncccc4c3)C2=C1O 409413441 DJHWXJYNRXOQFA-XMMPIXPASA-N 436.515 5.620 0 50 IKAA CN(C)C[C@@H](N=c1[nH]cnc2c(-c3ccccc3)nsc12)c1ccc(Cl)c(Cl)c1 1875334851 IAWAEBPITCQUSC-QGZVFWFLSA-N 444.391 5.197 0 50 IKAA CC(C)c1cc(NC(=O)NC[C@H](O)c2cccc3ccccc23)n(Cc2ccccc2)n1 1875336689 JYXPZTVTPCXSGQ-DEOSSOPVSA-N 428.536 5.063 0 50 IKAA CC[C@@H](Cc1ccccc1)S(=O)(=O)N[C@@H](c1ccc(C)cc1)c1ccccc1Cl 1875342978 BNRRBVDFNVAYMH-URXFXBBRSA-N 427.997 5.679 0 50 IKAA O=C(Nc1ccc2c(c1)NCCC2)c1ccccc1OCc1cccc(Br)c1 1875357344 CPXDHWWZBCMWPU-UHFFFAOYSA-N 437.337 5.639 0 50 IKAA COc1ccc(Cl)cc1NC(=O)c1ccccc1C(=O)Nc1cc(Cl)ccc1OC 625558 JCTFNEJJXIWMGU-UHFFFAOYSA-N 445.302 5.515 0 50 IKAA Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)c1ccccc1OC(F)F 655506 FOKMUVCQRYHNOE-UHFFFAOYSA-N 440.277 5.709 0 50 IKAA CC1(C)C[C@@H](NC(=O)CCc2ccccc2)C[C@@](C)(CNC(=O)CCc2ccccc2)C1 668764 HMRSMELJZQSKEX-UFHPHHKVSA-N 434.624 5.069 0 50 IKAA O=C(Nc1ccc(F)cc1F)c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Cl 848539 UYUJHDMRFICLLQ-UHFFFAOYSA-N 442.731 5.192 0 50 IKAA CC(C)c1ccc2oc(-c3ccc(NC(=O)c4cncc(Br)c4)cc3)nc2c1 1154611 WNUTYTYYKGVWJY-UHFFFAOYSA-N 436.309 6.028 0 50 IKAA Cc1c(C(=O)NC(=S)Nc2ccc(N3CCCCC3)c(Cl)c2)oc2ccccc12 1174815 YQGKFLXGKMXWMD-UHFFFAOYSA-N 427.957 5.512 0 50 IKAA COc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(Cl)c(Cl)c4)cc3n2)cc1 1187064 NPRROOIBPAAJIA-UHFFFAOYSA-N 427.291 5.297 0 50 IKAA CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3c(Cl)cccc3Cl)c2C(N)=O)C1 1200625 ZITYKVXCMCJENZ-JTQLQIEISA-N 425.381 5.557 0 50 IKAA Cc1cccc(NC[C@@H](O)Cn2c(-c3ccccc3)c(-c3ccccc3)c3cc(C)ccc32)c1 2059371 OZVOSKXDYGWQBI-HHHXNRCGSA-N 446.594 7.065 0 50 IKAA O=C(Nc1ccc(Br)cc1)c1cc(-c2ccccc2Cl)nc2ccccc12 2081494 GVUMMLGRVAATPE-UHFFFAOYSA-N 437.724 6.570 0 50 IKAA Cc1ccc2c(c1)-c1c(sn(-c3ccc(Cl)c(C(F)(F)F)c3)c1=S)C(C)(C)N2 2266793 OZUYBXKVJHTMMN-UHFFFAOYSA-N 440.943 7.577 0 50 IKAA O=C(Oc1ccc(Cl)cc1)c1ccc(COC(=O)c2cc3ccccc3oc2=O)cc1 2868227 RYWRKMYBFGSBME-UHFFFAOYSA-N 434.831 5.023 0 50 IKAA Cc1ccc(C2=N/C(=C/c3cc(Br)ccc3OCc3ccccc3)C(=O)O2)cc1 2984434 BYRYSLFZACQCIW-KGENOOAVSA-N 448.316 5.681 0 50 IKAA Cc1ccc(C(=O)[C@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccccc4)=NN23)cc1 19893297 GZYJBBTUDLJBBG-ZJSXRUAMSA-N 437.326 6.054 0 50 IKAA Clc1ccc2c(c1)[C@H]1CC(c3ccc4ccccc4c3)=NN1[C@@H](c1ccccc1Cl)O2 19924593 VVAKELWTLYPLHW-AOYPEHQESA-N 445.349 7.389 0 50 IKAA O=C(CC[C@@H]1CCCN(C2CCN(c3ccccc3)CC2)C1)NCc1ccccc1Cl 39531353 VZEXJKHMNXLUPI-NRFANRHFSA-N 440.031 5.117 0 50 IKAA C=C[Si](C)(C)CCCOc1cc(-n2nc3ccc(OC)cc3n2)c(O)c(C(C)(C)C)c1 169794006 NAMSZFOHELZSOX-UHFFFAOYSA-N 439.632 5.635 0 50 IKAA in-vitro CC(=O)N1CC2=Nc3cccc4c3c(cn4CCC(C)C)[C@@H](c3ccc(Cl)cc3)C2=C1O 409415656 VXHGITOWBPIDRA-HSZRJFAPSA-N 447.966 6.191 0 50 IKAA O=C(O)[C@H]1CS[C@H](c2cccs2)N1C(=O)OCC1c2ccccc2-c2ccccc21 725241077 VQUFPRMRSAMXHN-TZIWHRDSSA-N 437.542 5.198 0 50 IKAA Cc1c(C(=O)COc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)oc2ccc(F)cc12 2084329497 UQRGESZLJPICSU-UHFFFAOYSA-N 444.414 5.621 0 50 IKAA Cc1ccc(-c2nc(C)c(C(=O)N3CCC(Oc4ccc(Cl)cc4)CC3)s2)c(C)c1 2325822600 DHXVVPXJQXOSES-UHFFFAOYSA-N 440.996 6.072 0 50 IKAA O=C(Nc1ccc(F)c(Cl)c1)c1cc2nc(-c3ccco3)cc(C(F)(F)Cl)n2n1 720058 WBLAOZCLCNHZFM-UHFFFAOYSA-N 441.196 5.322 0 50 IKAA COc1cc(C(=O)Nc2cccc(-c3nc4ccccc4s3)c2C)cc(OC)c1OC 921027 LFILWQKAZUYNRL-UHFFFAOYSA-N 434.517 5.550 0 50 IKAA CC[C@@H](C(=O)NCc1ccc(CNC(=O)[C@H](CC)c2ccccc2)cc1)c1ccccc1 1113272 UTTPTXKXMBIPQN-CLJLJLNGSA-N 428.576 5.307 0 50 IKAA Cc1ccc(-c2ccc(C(=O)Nc3cc(-c4nc5ncccc5o4)ccc3C)o2)cc1Cl 1166235 XRAWCHKFTFSLKF-UHFFFAOYSA-N 443.890 6.672 0 50 IKAA Cc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)Cc1ccc(Cl)cc1 1180410 NBBFLIRHGXDZLZ-UHFFFAOYSA-N 435.936 5.512 0 50 IKAA COc1cc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)ccc1NC(=O)c1ccco1 2850582 OEQUKYPFHOODQO-LBPRGKRZSA-N 449.290 5.253 0 50 IKAA O=C(Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1ccccc1I 2979776 XKCMDTCJVASFNG-UHFFFAOYSA-N 449.675 5.989 0 50 IKAA O=C(Oc1ccc(C(=S)N2CCOCC2)cc1Cl)c1ccc(-c2ccccc2)cc1 2998306 VGGICTCANFSHRO-UHFFFAOYSA-N 437.948 5.234 0 50 IKAA CCCCSc1nnc2c(n1)O[C@H](c1c(OC)ccc3ccccc13)Nc1ccccc1-2 9600923 FBZLUDFNVBSBLW-HSZRJFAPSA-N 444.560 6.096 0 50 IKAA CC1(C)C[C@H](CN2CCC(CCC(=O)NCc3cccc(C(F)(F)F)c3)CC2)CCO1 12710707 NASAWUMMMVCXLI-HXUWFJFHSA-N 440.550 5.019 0 50 IKAA CC(C)(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 137899927 FEXTXOKTCVPOFJ-WXFUMESZSA-N 444.506 5.174 0 50 IKAA CCN1c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)ccc2C(=O)N2CCCCC[C@H]21 169780416 OZSCZXOWKYAICV-FQEVSTJZSA-N 447.457 5.020 0 50 IKAA O=C(N[C@H](C(=O)O)c1ccc(Cl)c(F)c1)OCC1c2ccccc2-c2ccccc21 226771431 UBPGEBHZBLJGCD-NRFANRHFSA-N 425.843 5.144 0 50 IKAA COc1ccc(-c2nc(-c3ccc(F)cc3)c(NC(=O)c3ccccc3)s2)cc1OC 1775965280 ZAIWMMMPJAPFAX-UHFFFAOYSA-N 434.492 5.886 0 50 IKAA COc1ccc([C@H]2[C@@H](Oc3ccc(Cl)cc3C)C(=O)N2c2ccc(F)cc2)cc1OC 720689 GNKVHPRDURDAKZ-XZOQPEGZSA-N 441.886 5.340 0 50 IKAA CC(C)(C)c1ccc(Oc2c(C(F)(F)F)oc3cc(OCC(=O)O)ccc3c2=O)cc1 945060 AYCLZHASLSDNAO-UHFFFAOYSA-N 436.382 5.365 0 50 IKAA CCOc1cc(OCC)cc(C(=O)Nc2ccc3oc(-c4ccc(OC)cc4)nc3c2)c1 1207648 BPLWLXNFXARPAG-UHFFFAOYSA-N 432.476 5.553 0 50 IKAA COc1cccc(OCc2ccc(C(=O)Nc3ccc(C(=O)N4CCCCC4)cc3)cc2)c1 2760224 BYRVLSJRMRCTKM-UHFFFAOYSA-N 444.531 5.153 0 50 IKAA COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)COc1cc(C)ccc1C(C)C 2881688 WOYXJCGSYRWCKT-UHFFFAOYSA-N 446.572 6.421 0 50 IKAA CCCCCCN(CCCCCC)C(=O)Cc1c(-c2ccc(F)cc2)[nH]c2ccccc12 3780965 VUWXAQFLTSBUDB-UHFFFAOYSA-N 436.615 7.506 0 50 IKAA aggregator,biogenic,in-vivo CCOc1ccc([C@@](O)(c2ccccc2OC)[C@H](CN2CCCC2)c2ccccc2)cc1 4867467 ZDJGXDXVDUHJFM-IXCJQBJRSA-N 431.576 5.209 0 50 IKAA FC(F)(F)c1ccc(Cl)c(N2N=C(/C=C/c3ccccc3)C[C@H]2c2ccccc2)c1 8398195 BWXBGYOYBJHZGE-SDNYCIMKSA-N 426.869 7.380 0 50 IKAA Cc1cc(=O)c(C(=O)NC2CC2)c2n1-c1ccc(Cl)cc1S[C@H](c1cccs1)C2 12150683 BLIQUNQHVICPLP-FQEVSTJZSA-N 442.993 5.143 0 50 IKAA Cc1ncc(-c2ccc(F)cc2)c([C@@H]2CCCN(C(=O)c3ccc(C(F)(F)F)cc3)C2)n1 12451390 ZSNBBSNMUWNOPD-GOSISDBHSA-N 443.444 5.630 0 50 IKAA COc1ccc(-c2ccccc2NC(=O)[C@H]2CCCN(Cc3cccc(OC)c3)C2)cc1 12570419 SIXFFCZHJUWMHA-QFIPXVFZSA-N 430.548 5.222 0 50 IKAA COc1ccc(CN2CCC[C@@H](C(=O)Nc3ccccc3-c3ccc(OC)cc3)C2)cc1 12746596 IJBSLPSUVNBVRA-JOCHJYFZSA-N 430.548 5.222 0 50 IKAA COc1ccc(-c2nc(CN(Cc3ccccc3)Cc3scnc3C)c(C)o2)c(OC)c1 14981140 AGZXCBVMQDEQIB-UHFFFAOYSA-N 449.576 5.635 0 50 IKAA O=C(N1CCC(n2c([C@H]3CCCO3)nc3ccccc32)CC1)C1(c2ccc(Cl)cc2)CC1 14986557 BKFYGDBGLKRVIK-HSZRJFAPSA-N 449.982 5.437 0 50 IKAA COc1ccc(CC2=NC(c3ccccc3)(c3ccccc3)c3ccccc3O2)cc1OC 16134227 UXJZQXUMFUZTCN-UHFFFAOYSA-N 435.523 6.029 0 50 IKAA COc1ccc(-c2nn(-c3ccccc3F)cc2CN[C@@H](C)CCCC(C)(C)O)cc1 19113802 OOYCQYFHZVIFJK-SFHVURJKSA-N 425.548 5.106 0 50 IKAA COc1ccccc1-c1nc(CN2CCC(Oc3cccc(C(F)(F)F)c3)CC2)c(C)o1 19228605 WVUJNRJBSQTDMQ-UHFFFAOYSA-N 446.469 5.721 0 50 IKAA O=C(NNc1ccc(F)c(F)c1F)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 170620763 PYWNQLDUPXNWBH-UHFFFAOYSA-N 442.828 5.367 0 50 IKAA COc1cc([C@H]2CC(=O)Nc3cccc4c3c2cn4Cc2cccc(F)c2)cc(OC)c1O 409415516 MYVOSGXRLLLEDX-GOSISDBHSA-N 446.478 5.026 0 50 IKAA CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(-n2nccn2)cc1 1875272766 NDOQQPFMCMRONE-UHFFFAOYSA-N 428.496 5.396 0 50 IKAA CCCCCC[C@](C)(CC)C(=O)NC1C[C@H]2CN(c3ncnc4c3SCCC4)C[C@@H]2C1 1875337248 UWLOVQKLXGPZCP-MHPIHPPYSA-N 444.689 5.233 0 50 IKAA CC(C)c1nc(Cl)cc(=NC[C@@H]2C[C@H](C)N(C(=O)C[C@@H]3CCC[C@@H]4CCCC[C@@H]43)C2)[nH]1 1875337643 CEPFRKFHDQMUFU-SXYSDOLCSA-N 447.067 5.321 0 50 IKAA CCCc1cccc(S(=O)(=O)NC(=O)[C@@H](Cc2ccccc2)c2ccc(Cl)cc2)c1 1875343822 VTGRLVQJJXOSDF-QHCPKHFHSA-N 441.980 5.124 0 50 IKAA COc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2-c2ccccc2)c(Cl)c1Cl 2325817148 VTBGIMXBPDWCMV-CQSZACIVSA-N 436.360 5.709 0 50 IKAA CC[C@H](C)c1ccc(NC(=O)CN(C)[C@H](C)c2ccc(-n3cnc4ccccc43)cc2)cc1 2325875406 QRFHFJGMKHTLTN-LEWJYISDSA-N 440.591 6.171 0 50 IKAA Cc1nc2sc3c(c2c2nnc(SCC(=O)c4ccc(Cl)cc4)n12)CCCC3 792358 SZHDSFLXOVBMRM-UHFFFAOYSA-N 428.970 5.155 0 50 IKAA COc1ccc(OCC(=O)Nc2ccc(Cl)c(-c3nc4cc(Cl)ccc4o3)c2)cc1 1186257 YDJVOZNVYRJFOW-UHFFFAOYSA-N 443.286 5.828 0 50 IKAA O=C(Nc1cccc(NC(=O)c2cccc3c(Br)cccc23)c1)c1ccccc1 1204247 VQEGENQZLHTDDZ-UHFFFAOYSA-N 445.316 6.107 0 50 IKAA COc1ccc(-c2nc3cc(NC(=O)c4ccc5c(c4)OCCO5)ccc3o2)cc1Cl 1207805 FOTXYAPAOKGTPC-UHFFFAOYSA-N 436.851 5.180 0 50 IKAA CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1ccc(-c2ccccc2)cc1 1777661 TVILYCHBHNFSED-UHFFFAOYSA-N 427.525 6.511 0 50 IKAA Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(C)c(C)c2)c(C)c1 2838388 YJROLXQQRZXZCC-UHFFFAOYSA-N 442.588 5.899 0 50 IKAA O=C(Nc1ccc(I)cc1Cl)c1sc2ccccc2c1Cl 2995445 WPWRZZLDSHPFCJ-UHFFFAOYSA-N 448.112 6.065 0 50 IKAA CCSc1nnc2c(n1)O[C@@H](c1cccc(Cl)c1)Nc1ccc(Br)cc1-2 3001044 IPFWSAHLJZGYIB-INIZCTEOSA-N 449.761 5.570 0 50 IKAA CCSc1nnc2c(n1)O[C@H](/C=C/c1ccccc1)Nc1ccc(Br)cc1-2 3001318 ROHSPMZVXKSPBC-VGMNTSGFSA-N 441.354 5.257 0 50 IKAA O=C(CCC(=O)OCC(=O)c1ccc(Cl)cc1)Nc1cc(C(F)(F)F)ccc1Cl 3002801 SAWIDMNVECJGQK-UHFFFAOYSA-N 448.224 5.157 0 50 IKAA C[C@H](CNC(=O)/C=C/c1cccc2ccccc12)NC(=O)/C=C/c1cccc2ccccc12 8873616 FMKMLZUQCBYAAV-YWTYIKLYSA-N 434.539 5.341 0 50 IKAA Cc1onc(-c2ccccc2Cl)c1C(=O)N(Cc1nc(-c2ccccc2)no1)C(C)C 9410102 ULUMPHXLPOBNTH-UHFFFAOYSA-N 436.899 5.404 0 50 IKAA O=C(c1ccc(-c2ccccc2)c(F)c1)[C@@H]1CCCN(C(=O)c2cccc3nccnc23)C1 12055409 DEYMUHAKGITKKU-HXUWFJFHSA-N 439.490 5.171 0 50 IKAA COc1cc(-c2cccc(OC)c2OC)cc2c1OCCN(C/C(C)=C/c1ccccc1)C2 12453215 NYUZWSYLUYDMRT-HMMYKYKNSA-N 445.559 5.677 0 50 IKAA Cc1c(C(=O)N2CCCC[C@@H]2c2cccnc2)sc2ncnc(N3CCCCCC3)c12 12573008 BSDXOEHYTNBZJT-LJQANCHMSA-N 435.597 5.143 0 50 IKAA O=C(CC[C@H]1CCCN(C2CCN(c3ccccc3)CC2)C1)NCc1ccccc1Cl 39531350 VZEXJKHMNXLUPI-OAQYLSRUSA-N 440.031 5.117 0 50 IKAA CSc1cccc(NC(=O)Nc2ccc(Nc3nc(C)cc(N4CCCC4)n3)cc2)c1 82230598 WZNCTECNVUYCFB-UHFFFAOYSA-N 434.569 5.495 0 50 IKAA O=C(Nc1cc(C(F)(F)F)ccc1F)[C@@H]1C[C@H]2CCCC[C@@H]2N1C(=O)c1ccccc1 109407184 XEUFMLYRJPTBAP-XPGWFJOJSA-N 434.433 5.257 0 50 IKAA CCN1c2cc(C(=O)Nc3cccc(OC(F)(F)F)c3)ccc2C(=O)N2CCCCC[C@H]21 169766407 RXYLSZOYUVMEAT-FQEVSTJZSA-N 447.457 5.020 0 50 IKAA COC(=O)CN[C@H](c1ccccc1)c1ccc(Cl)cc1CC(=O)c1ccc(Cl)cc1 170619460 JCVFVWNODQTRNT-XMMPIXPASA-N 442.342 5.271 0 50 IKAA c1ccc(CC23N=NC(Cc4ccccc4)([C@H]4c5ccccc5[C@H]42)[C@H]2c4ccccc4[C@H]23)cc1 216352349 IQRJNKFXXMODER-IFABLKAXSA-N 438.574 7.191 0 50 IKAA O=C(Nc1ccccc1-c1cc(-c2ccccc2)c2ccc(Cl)cc2n1)c1cccs1 225518498 RHFYGKNZGFXYQA-UHFFFAOYSA-N 440.955 7.536 0 50 IKAA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1c1ccc(Oc2ccc(Cl)cc2Cl)cc1 239339246 LXADYUVYYAOLCY-KPARWEMLSA-N 426.299 5.343 0 50 IKAA O=C(Nc1ccc2c(c1)OCO2)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2 240936872 SFFFYCTUXNFFJU-STOJIQEYSA-N 438.527 5.964 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)C3=C(CC[C@@H]2C1)C1=CC[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]1(C)CC3 257349769 QZSOQOOFGQQOKW-PKFLXRSDSA-N 438.696 8.046 0 50 IKAA CSC1=NC2(CCN(C(=O)Nc3cc(Cl)ccc3C)CC2)N=C1c1ccccc1 263617255 MYBSLDPQRFWCLA-UHFFFAOYSA-N 426.973 5.237 0 50 IKAA O=C(O)[C@@H]1CS[C@@H](c2cccs2)N1C(=O)OCC1c2ccccc2-c2ccccc21 725241075 VQUFPRMRSAMXHN-FPOVZHCZSA-N 437.542 5.198 0 50 IKAA CC1(C)[C@@H](C(=O)Nc2ccccc2-c2nc(-c3ccccc3)no2)[C@@H]1C=C(Cl)Cl 1775976373 QQYKTUYNRHKYOC-MAUKXSAKSA-N 428.319 5.933 0 50 IKAA O=C(NC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12)c1ccc(Cl)cc1Cl 1857798815 BWYRMCBTVWAQND-GOSISDBHSA-N 443.761 6.690 0 50 IKAA Cc1cc(C)cc(Oc2ccc(NC(=O)Nc3cccc(-c4nnc(C)n4C)c3)cc2)c1 1875337321 QUFLQEYVBMKVJZ-UHFFFAOYSA-N 427.508 5.844 0 50 IKAA CCOC(=O)c1c(C)oc2cc(Br)c(OCC(=O)c3ccc(F)cc3)cc12 623933 FRERQUCBIQXBDT-UHFFFAOYSA-N 435.245 5.081 0 50 IKAA biogenic Nc1c(C(=O)Nc2ccc(OC(F)(F)F)cc2)sc2nc(-c3ccncc3)ccc12 803874 IULPQALWRPXAAG-UHFFFAOYSA-N 430.411 5.091 0 50 IKAA Cc1cc(C)cc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)c1 978908 LNXPDYXJKVLHMH-VWLOTQADSA-N 441.531 5.261 0 50 IKAA O=C(C[C@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccccc21)c1cccc2ccccc12 1062628 IXUPSADGSPWPON-HHHXNRCGSA-N 441.914 5.501 0 50 IKAA COc1cc(NC(=O)c2ccc(C)cc2Cl)ccc1NC(=O)c1cc2ccccc2o1 1092702 OEAPMHMOSWZYCB-UHFFFAOYSA-N 434.879 5.908 0 50 IKAA CCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1cc(C)ccc1C)c1ccccc12 2483517 IGVXMFAGMDUSNO-UHFFFAOYSA-N 437.517 5.489 0 50 IKAA Cc1ccc(CSC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 2539222 OQYBTXFHTQYWCZ-DEOSSOPVSA-N 447.556 5.220 0 50 IKAA in-vitro Clc1ccccc1CSc1nnc2c(n1)O[C@@H](c1cccs1)Nc1ccccc1-2 2821854 QCWUZWDDADRMGX-IBGZPJMESA-N 438.965 6.049 0 50 IKAA COc1ccc(C2(CNC(=O)CC(c3ccccc3)c3ccccc3)CCCC2)cc1OC 9085954 CDCZIIWPXSWXNL-UHFFFAOYSA-N 443.587 5.854 0 50 IKAA O=C(c1cccc(Cl)c1)N(Cc1ccc(OCCc2ccccn2)cc1)C1CCCC1 12036783 YHFHACKXJFYCOQ-UHFFFAOYSA-N 434.967 5.942 0 50 IKAA CC1(C)C[C@H](CN2CCC(Oc3ccc(C(=O)NC4CCCC4)cc3Cl)CC2)CCO1 12054027 HJJDCJQYQIQXSH-GOSISDBHSA-N 449.035 5.061 0 50 IKAA O=C(/C=C/c1ccccc1)Nc1nnc(SCc2ccc(Br)cc2)s1 16972103 JXYDLCYYYRUXPO-DHZHZOJOSA-N 432.368 5.245 0 50 IKAA CCCc1ccc(-c2c(C)sc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)O)c2C(=O)OC)cc1 19634484 XVCLRGCYQFMTNA-ROUUACIJSA-N 441.549 5.068 0 50 IKAA COc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccc(C)cc3)nc21 20602925 WHAVHGIPBTXTLW-UHFFFAOYSA-N 425.460 5.365 0 50 IKAA Cc1ccc(NC(=O)Nc2ccc(Nc3nc(C)cc(N4CCCC4)n3)cc2)c(Cl)c1 72117715 VDWOBJSGCVZIMD-UHFFFAOYSA-N 436.947 5.735 0 50 IKAA COc1ccccc1C1(F)CCN(C(=O)c2cc(-c3ccncc3)nc3ccccc23)CC1 225499166 UHSFTBJESNHZLZ-UHFFFAOYSA-N 441.506 5.406 0 50 IKAA CC(C)CC[C@H](C)NC(=O)c1ccccc1SCC(=O)N[C@@H](C)[C@H]1C[C@H]2CC[C@H]1C2 239284872 CHISSKPFRNWYMB-SPNOPHAYSA-N 430.658 5.274 0 50 IKAA COc1ccc(CCC(=O)N2CCCC[C@H]2c2ncc(-c3cccc(F)c3)[nH]2)cc1Cl 498245483 XZOZXWSCVRHMBR-NRFANRHFSA-N 441.934 5.564 0 50 IKAA CCOC(=O)Nc1sc(NC(=O)[C@H]2C[C@H]2c2ccc(Cl)cc2)nc1-c1ccccc1 1857798799 BBRDGZZOKQYUFD-IRXDYDNUSA-N 441.940 5.774 0 50 IKAA Cc1ccc(-c2nc(CCOCC(F)(F)F)n(-c3ccc(OC(F)(F)F)cc3)n2)cc1 1875349168 PAKZHOLVXAEQKQ-UHFFFAOYSA-N 445.363 5.263 0 50 IKAA C[C@H](NC(=O)N[C@](C)(Cc1ccccc1)c1ccccc1)c1ncc(-c2ccc(F)cc2)o1 1875353063 VRRUALMAQSSNPH-UZTOHYMASA-N 443.522 5.999 0 50 IKAA Cc1ccc(Nc2nc(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)cs2)cc1Cl 758034 RZWNQTJXJSMGCA-UHFFFAOYSA-N 448.013 5.690 0 50 IKAA Cc1c(Cl)ccc2c(C(=O)N[C@H](C)c3ccc4c(c3)OCO4)cc(-c3ccccn3)nc12 1073351 LYFXRTVFVNKDND-OAHLLOKOSA-N 445.906 5.478 0 50 IKAA Cc1cc(OCC(=O)Nc2ccc(Cl)c(-c3nc4ccccc4o3)c2)ccc1Cl 1186227 SRPACUICSNLKCI-UHFFFAOYSA-N 427.287 6.128 0 50 IKAA Cc1ccc(-n2c(SCc3ccc(Cl)c(Cl)c3)nc3ccccc3c2=O)cc1 1837022 IMTMMQAWPNOBHM-UHFFFAOYSA-N 427.356 6.293 0 50 IKAA CCCOc1ccc(-c2cc(C(=O)Nc3ccc4c(c3)OCCO4)c3ccccc3n2)cc1 2089832 ZZHQXEDHVFMBGR-UHFFFAOYSA-N 440.499 5.714 0 50 IKAA Cc1ccc(C(=O)Nc2c(C(=O)Nc3ccc(C(C)C)cc3)cnn2-c2ccccc2)cc1 2452164 YEEMPDZHZGBUJN-UHFFFAOYSA-N 438.531 5.809 0 50 IKAA O=C(COc1ccc2ccccc2c1Br)Nc1ccccc1-c1ccccc1 2863183 RJIRYASFRZMFIQ-UHFFFAOYSA-N 432.317 6.287 0 50 IKAA COc1c(F)c(F)c(C(=O)Nc2ccccc2-c2nc3ccccc3s2)c(F)c1F 2882929 XFRFQGKBGLAJHZ-UHFFFAOYSA-N 432.398 5.781 0 50 IKAA O=C(Nc1ccc2oc(-c3ccc(F)cc3Cl)nc2c1)c1ccccc1Br 2927713 CLAJSWVYMOUSBL-UHFFFAOYSA-N 445.675 6.302 0 50 IKAA O=C(c1ccc(F)cc1)c1cc(C(=O)c2ccc(F)cc2)cc(C(=O)c2ccc(F)cc2)c1 3057070 DNLRPRKUMOVZJR-UHFFFAOYSA-N 444.408 5.797 0 50 IKAA COc1ccc(NC(=O)[C@H]2CCCN(CCCc3ccccc3)C2)cc1OC1CCCC1 6566056 PALBNMBVMCQMAC-QFIPXVFZSA-N 436.596 5.300 0 50 IKAA COc1ccc(Br)cc1C(=O)Nc1ccc(-c2nc3ncccc3o2)cc1C 8606781 SHQAWEMORYRKRK-UHFFFAOYSA-N 438.281 5.222 0 50 IKAA COc1ccc(-c2cc(OC(=O)c3cccs3)c3c(C)oc(C)c3c(=O)c2)cc1OC 9129261 DFGFZRQIIOVTAT-UHFFFAOYSA-N 436.485 5.375 0 50 IKAA COc1ccc(NC(=O)CC[C@H]2CCCN(Cc3nc(C(C)C)cs3)C2)cc1Cl 11753851 HEEHSYGBBMQSBC-MRXNPFEDSA-N 436.021 5.559 0 50 IKAA Cc1ccc([C@H](C)CCN2CCC[C@H](c3nc(SCc4cccnc4)ncc3C)C2)o1 39460979 HHSDWTZYUSYUHQ-GCJKJVERSA-N 436.625 5.747 0 50 IKAA CN(C)c1ccc([C@@H](CNC(=O)c2c(F)ccc(F)c2F)c2c[nH]c3ccccc23)cc1 170598647 ISXWAZMLRYIVKN-GOSISDBHSA-N 437.465 5.213 0 50 IKAA COc1cccc2c1O[C@@H](c1ccccc1Cl)N1N=C(c3ccc(Cl)cc3)C[C@@H]21 216139139 FQJQRHZXOKZFGR-REWPJTCUSA-N 425.315 6.244 0 50 IKAA O=C1CSC2=N[C@@H]3/C(=C\c4ccc(Cl)cc4)CCC[C@H]3[C@H](c3ccc(Cl)cc3)N12 245255921 MLJGGZQKISBLGP-FJDSPDIVSA-N 443.399 6.232 0 50 IKAA CC[C@H](CC(C)C)C(=O)N[C@@H]1CCCCC12CCN(c1cc3c(cn1)C(=O)CCC3)CC2 1875337860 HNLYJWNZBXJLGH-HYBUGGRVSA-N 439.644 5.318 0 50 IKAA CC1(C)[C@H]2CC[C@]1(C)CN(C[C@H](O)Cn1c3ccc(Cl)cc3c3cc(Cl)ccc31)C2 626556 IVFYNVUWEOJAST-RSLCBRBSSA-N 445.434 6.220 0 50 IKAA Cc1cc(O)c(C2=Nc3ccccc3S[C@H](c3ccc(Cl)c(Cl)c3)C2)c(=O)o1 875056 FRYJWMMCQWSLEW-IBGZPJMESA-N 432.328 6.319 0 50 IKAA COc1cc(/C=C2\N=C(c3cccs3)OC2=O)cc(Cl)c1OCc1ccccc1F 997417 JJISJACHVRUFCH-YVLHZVERSA-N 443.883 5.473 0 50 IKAA CC(C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)/C=C/c4ccco4)cc3)nc2c1 1138856 XWPKSMBEQJQTPY-ZRDIBKRKSA-N 431.517 5.738 0 50 IKAA Cc1c(C(=O)NC(=S)Nc2cccc(-c3nc4ncccc4o3)c2)oc2ccccc12 1178679 BCLYYFTXKYQMPF-UHFFFAOYSA-N 428.473 5.071 0 50 IKAA COc1ccc(NC(=O)COc2ccc(-c3ccccc3)cc2Br)cc1Cl 1777409 SVEFBUNYYDAPSF-UHFFFAOYSA-N 446.728 5.796 0 50 IKAA CC[C@@H](OC(=O)c1cc(-c2ccc(OC)cc2)nc2ccc(C)cc12)C(=O)c1ccccc1 2079483 MNKLMDLWBXANIZ-AREMUKBSSA-N 439.511 6.037 0 50 IKAA CCCCOC(=O)c1c(N)n(-c2cccc(C(F)(F)F)c2)c2nc3ccccc3nc12 2269140 AFNCFDDXIFDACN-UHFFFAOYSA-N 428.414 5.132 0 50 IKAA COc1ccccc1OCc1ccc(-c2nc3c4c5c(sc4ncn3n2)C[C@H](C)CC5)o1 2790902 WZTOOTDCODBQTR-CQSZACIVSA-N 446.532 5.311 0 50 IKAA O=c1oc2ccccc2cc1-c1csc(-c2cc3cc(Cl)cc(Cl)c3oc2=O)n1 2832289 JRICFMXHZPZIKF-UHFFFAOYSA-N 442.279 5.997 0 50 IKAA O=C(Nc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1)c1cc2ccccc2o1 2879754 AQXHZUUKPUHOFL-UHFFFAOYSA-N 446.506 6.456 0 50 IKAA O=C(NC(=S)Nc1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1)c1ccccc1 2936363 QMQGVPJTDVKHTL-UHFFFAOYSA-N 442.327 5.928 0 50 IKAA O=C(Nc1cc(NC(=O)c2ccccc2)cc(-c2nc3ccccc3o2)c1)c1ccccc1 2981391 PWSNYQHGNZLMSO-UHFFFAOYSA-N 433.467 5.999 0 50 IKAA Cc1cccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)ccc2Cl)c1 2985173 ADMHGKCZSHQRKE-UHFFFAOYSA-N 437.977 6.052 0 50 IKAA COc1ccc(/C=C/C(=O)Nc2ccccc2NC(=O)/C=C/c2ccc(OC)cc2)cc1 12490634 WOCQSKUXJDNENY-JYFOCSDGSA-N 428.488 5.008 0 50 IKAA COc1cc(OC)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(OC)c1 44069021 NTHFAYYJLKWDAE-UHFFFAOYSA-N 440.564 7.152 0 50 IKAA Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4ccc([C@H](C)O)cc4)cc3N2)cc1 101193018 GICSYISSFVMOKN-ADLFWFRXSA-N 444.457 5.157 0 50 IKAA CCCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)O 217765527 HKUGGWURERXWKM-ABDCMALPSA-N 427.629 6.612 0 50 IKAA CSC1=NC2(CCN(C(=O)Nc3ccc(C)c(C)c3)CC2)N=C1c1ccc(C)c(C)c1 263617182 MNSIFZJTSLPPQJ-UHFFFAOYSA-N 434.609 5.509 0 50 IKAA O=C1C[C@@H](c2ccccc2Br)c2cn(Cc3cccc(F)c3)c3cccc(c23)N1 409415475 LCVJBSLVAYJIGQ-SFHVURJKSA-N 449.323 6.065 0 50 IKAA COc1ccc([C@H]2[C@H](Oc3ccccc3C)C(=O)N2c2ccc(C)c(Cl)c2)cc1OC 717901 RXLSTMKJZAXMHX-ZEQRLZLVSA-N 437.923 5.510 0 50 IKAA O[C@H](CN(c1ccccc1)c1ccccc1)Cn1cnc(-c2ccccc2)c1-c1ccccc1 1907573 ZIUGZEJPSYQJQK-NDEPHWFRSA-N 445.566 6.416 0 50 IKAA COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 2836751 NDIDKPYIRVXECR-UHFFFAOYSA-N 438.483 5.992 0 50 IKAA Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCC[C@@H](N(C)C)c3ccccc32)cc1 3804565 WRNXUQJJCIZICJ-XMMPIXPASA-N 427.548 5.291 0 50 IKAA in-man O=C(O)c1cc(-c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)nc2ccc(F)cc12 8741951 GUFRHCOJXIGCDY-UHFFFAOYSA-N 435.760 6.671 0 50 IKAA O=C(Nc1ccccc1)Nc1nnc(-c2ccccc2SCc2ccc(F)cc2)s1 8817392 NIRAEUAMNDDMRK-UHFFFAOYSA-N 436.537 6.281 0 50 IKAA CCOc1cc(C(=O)NC[C@@H](c2ccccc2)C2CCCCC2)cc(OCC)c1OCC 9614367 NWGYMBAIIKEDTI-QHCPKHFHSA-N 439.596 5.977 0 50 IKAA CC(C)c1ccc2oc(-c3ccc(CNC(=S)NC(=O)c4cccs4)cc3)nc2c1 12383075 NXZSKJVLJJYGRN-UHFFFAOYSA-N 435.574 5.484 0 50 IKAA CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(C(=O)c2cc3ccccc3o2)CC1 12713619 VELLFCNNZJWICA-UHFFFAOYSA-N 425.912 5.114 0 50 IKAA Oc1cc(-c2ccccn2)cc2c1OCCN(Cc1ccc(-c3ccc(Cl)cc3)o1)C2 14986418 RTCOYZIZJQZLBE-UHFFFAOYSA-N 432.907 5.762 0 50 IKAA C[C@@H]1CCC[C@H](N(C)/C(Sc2ccccc2)=C(/C(Cl)=C(Cl)Cl)[N+](=O)[O-])C1 16134205 JGNUTSMIXPTDHH-ZZJCVSNXSA-N 435.804 6.621 0 50 IKAA O=C(Nc1ccc(Br)cc1)c1cc(-c2ccccn2)nc2c(Cl)cccc12 17102746 ASIVTCOIGGIATF-UHFFFAOYSA-N 438.712 5.965 0 50 IKAA CC(C)Oc1cccc([C@@H](Nc2ccc(OCc3noc(C4CC4)n3)cc2)C(F)F)c1 241157235 JVYIQKZCUWCMJQ-OAQYLSRUSA-N 429.467 5.732 0 50 IKAA Cc1c(C(=O)Nc2cccc(Cl)c2N2CCOCC2)oc2cc(Br)ccc12 334163029 USHVFIKHEUYAKS-UHFFFAOYSA-N 449.732 5.246 0 50 IKAA COc1ccc(C(=O)C[C@H](c2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 641520 UOVBJZSOAOMDNZ-HSZRJFAPSA-N 428.937 5.445 0 50 IKAA COc1ccc(-c2nnc(SCC(=O)c3ccc(-c4ccccc4)cc3)o2)cc1OC 795618 BWTUTDQAZLTHKH-UHFFFAOYSA-N 432.501 5.396 0 50 IKAA CCOc1ccc2nc(SCC(=O)Nc3ccccc3Oc3ccccc3)sc2c1 854107 DJLSHMMLDAQWAB-UHFFFAOYSA-N 436.558 6.218 0 50 IKAA CCOC(=O)c1c(NC(=O)c2ccc(OCC(C)C)cc2)sc2c1CC(C)(C)OC2 866580 ZYFCHQGCMQHLNV-UHFFFAOYSA-N 431.554 5.063 0 50 IKAA CC(=O)c1ccc(Nc2nc(-c3cc4cc(Br)ccc4oc3=O)cs2)cc1 1184569 CYEXKODCYBRWQO-UHFFFAOYSA-N 441.306 5.625 0 50 IKAA CCOc1ccccc1NC(=O)CSc1nnc(SCc2ccc(F)cc2)s1 1455434 KZXRWAZHQLLMTH-UHFFFAOYSA-N 435.571 5.099 0 50 IKAA CC(C)c1cccc(C(C)C)c1NC(=O)c1ccc(OCC(=O)NC2CCCCC2)cc1 1916111 LIPYPWHSBHOALF-UHFFFAOYSA-N 436.596 6.013 0 50 IKAA CSc1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2ccc(F)cc2)N2NC=NC2=N3)cc1 2449670 ZENKZVGSUOSJJW-ZEQRLZLVSA-N 442.519 5.352 0 50 IKAA Cc1cccc2c(C(=O)N3CCN(c4ccccc4)CC3)cc(-c3ccccc3Cl)nc12 2867799 ZPJZHALLJNSPGR-UHFFFAOYSA-N 441.962 5.826 0 50 IKAA C[C@H](NC(=O)c1cccc(-c2cc3ccccc3oc2=O)c1)C12CC3CC(CC(C3)C1)C2 6700644 FXGGJIREJNNTCV-BBXRDKHSSA-N 427.544 5.795 0 50 IKAA CCOC(=O)c1ccc(N2C(=O)c3ccccc3N[C@@H]2c2ccc(OCC(C)C)cc2)cc1 8424536 CVZSVQIXSQKBCG-VWLOTQADSA-N 444.531 5.669 0 50 IKAA C[C@]1(c2ccccc2)CC(c2ccccc2)=C[C@@](O)(c2ccccc2)[C@@H]1C(=O)c1ccccc1 9348762 WXOFSVGQZXAZRK-XWHIBYANSA-N 444.574 6.819 0 50 IKAA CN(C(=O)c1cccs1)[C@@H](Cc1ccccc1)C1CCN(Cc2cccc(F)c2)CC1 11999181 WAIHCTDBXZQCIL-DEOSSOPVSA-N 436.596 5.483 0 50 IKAA O=C(Nc1ccnn1C1CCN(Cc2ccccc2OC2CCCC2)CC1)c1ccccc1 12005650 HMSWWZPJQAUPJW-UHFFFAOYSA-N 444.579 5.294 0 50 IKAA COc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 12192648 CFFDPDSOSCFBFQ-FYYLOGMGSA-N 425.315 6.244 0 50 IKAA COc1cc(-c2ccc(C(F)(F)F)cn2)cc2c1OCCN(Cc1cccc(C)c1)C2 55053794 RWGZZPSEZHGFII-UHFFFAOYSA-N 428.454 5.479 0 50 IKAA CCOc1cc(/C=C2/N=C(c3ccc(C)cc3)OC2=O)ccc1OCc1ccc(Cl)cc1 205676514 ZYRICNOXQSJRLW-HYARGMPZSA-N 447.918 5.971 0 50 IKAA CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2cccc(OC)c2OC)cc1 248381736 UWWQCXXZHASYQG-NVQXNPDNSA-N 430.504 5.345 0 50 IKAA O=C1CS[C@H](c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)N1Cc1ccco1 634776 XMTNESBWGAQFGD-HSZRJFAPSA-N 435.936 5.560 0 50 IKAA Cc1cccc(C(=O)Nc2c(Br)cc(Br)cc2Br)c1 641010 FUOYLSPYVTZUJY-UHFFFAOYSA-N 447.952 5.535 0 50 IKAA Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cc1 1118303 TYVNSMOVNJFBGI-UHFFFAOYSA-N 449.359 5.379 0 50 IKAA CCOC(=O)c1c(NC(=S)Nc2ccc(Br)cc2)sc2c1CCCC2 1137392 TYNVZJUORYFQNX-UHFFFAOYSA-N 439.400 5.375 0 50 IKAA biogenic O=C(Nc1c(-c2ccccc2)nc2ccc(Cl)cn12)c1ccc(Br)cc1 1182291 LOCWGLVEAZICPB-UHFFFAOYSA-N 426.701 5.670 0 50 IKAA CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccc(Br)cc3)c2C(N)=O)C1 1218278 KWLJACLXVVLYJT-LBPRGKRZSA-N 435.387 5.013 0 50 IKAA O=C(Nc1cc(Cl)ccc1Cl)c1ccc(COc2cc(Cl)ccc2Cl)cc1 2107912 FZHIHQQIIKKFQG-UHFFFAOYSA-N 441.141 7.132 0 50 IKAA Cc1ccc(C(=O)COc2c(C(=O)c3ccc(Cl)c(C)c3Cl)c(C)nn2C)cc1 2383231 JDWQITFHZOBBFE-UHFFFAOYSA-N 431.319 5.145 0 50 IKAA endogenous,in-man CCc1ccc2oc(-c3cc(NC(=O)c4cc(Cl)ccc4Cl)ccc3O)nc2c1 2934979 LRVIASYZHVXXPP-UHFFFAOYSA-N 427.287 6.322 0 50 IKAA Cc1ccc2oc(-c3cccc(NC(=O)c4sc5ccccc5c4Cl)c3C)nc2c1 2970687 YUVULNYZIIINPU-UHFFFAOYSA-N 432.932 7.232 0 50 IKAA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cccs3)c2C(=O)N2CCCCCC2)C1 2994670 FFNIPPXLVHIUNS-MRXNPFEDSA-N 444.666 6.229 0 50 IKAA Clc1cccc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)c1 8723348 YELPVVCUYUGISM-OAQYLSRUSA-N 432.936 5.987 0 50 IKAA O=C(Nc1cccc(-c2cscn2)c1)C1CCN(Cc2cccc3ccccc23)CC1 11842600 GHIYZHYCUJHJLO-UHFFFAOYSA-N 427.573 5.814 0 50 IKAA CCCOc1ccc([C@@H](CC(=O)O)NC(=O)CC(c2ccccc2)c2ccccc2)cc1 12411264 SOGHSWDMXSQIFG-RUZDIDTESA-N 431.532 5.330 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CCC3=C4CC[C@@H]([C@H](C)CC[C@@H](C)C(C)C)[C@]4(C)CC[C@H]32)C1 39942563 LALAQRGFSWBMHR-ZKDREFFHSA-N 442.728 8.350 0 50 IKAA O=C(NCc1ccc(F)cc1)[C@@H]1c2ccccc2C(=O)N(Cc2ccccc2)C12CCCC2 169772744 IZSUMCKKNYQYMY-VWLOTQADSA-N 442.534 5.195 0 50 IKAA C[C@H](C(=O)N[C@H]1CCCc2c1[nH]c1ccc(F)cc21)c1ccc(C[C@@H]2CCCC2=O)cc1 253409418 LUPGNSFFXSWHLV-UXSWERMXSA-N 432.539 5.516 0 50 IKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(N5CCCC5)=CC[C@]4(C)[C@@H]3CC[C@]12C 253609444 RGRNUVRIJBGXEL-QQIPDYEYSA-N 439.772 8.697 0 50 IKAA CC(Cc1ccccc1)(C1=N[C@H]2c3ccccc3C[C@H]2O1)C1=N[C@H]2c3ccccc3C[C@H]2O1 1857775554 SNOWSTWRZNRZRD-XPGKHFPBSA-N 434.539 5.425 0 50 IKAA Cc1n[nH]c(C)c1CCc1nc(-c2ccc(N(C)C)cc2F)nn1CCC1CCCCC1 1875348647 XRNWYQPPESHABF-UHFFFAOYSA-N 438.595 5.246 0 50 IKAA O=C(Nc1cccc(-c2ccncc2)c1)c1ccc2c(c1)CCCN2C(=O)c1ccccc1 2325840276 WEXJMQFJUNRQSV-UHFFFAOYSA-N 433.511 5.594 0 50 IKAA O=C(c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3)N1CCCc2ccccc21 720973 XGDDOJNSXLCCAV-UHFFFAOYSA-N 448.448 5.107 0 50 IKAA COc1cccc(-c2cc(C(=O)Nc3cc(OC)c(Cl)cc3OC)c3ccccc3n2)c1 995194 SEZCMZBBSOSRSE-UHFFFAOYSA-N 448.906 5.833 0 50 IKAA O=C(CSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1)c1ccc(F)cc1 1203101 PNYSJNHFTHWQKW-UHFFFAOYSA-N 448.500 5.211 0 50 IKAA C[C@H](NC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12)c1ccc(Cl)cc1 2777458 SJKWYSJSBOGKKY-HNNXBMFYSA-N 430.891 5.775 0 50 IKAA Cc1cccc2oc(-c3ccc(NC(=O)c4ccccc4)cc3OC(=O)c3ccccc3)nc12 2825717 UNTRHMOAQJQIJA-UHFFFAOYSA-N 448.478 6.275 0 50 IKAA COc1ccccc1[C@@H]1Oc2ccc(Cl)cc2C2=C1[C@H](c1cccs1)N1NC=NC1=N2 2917816 BWAJXCFVOFBIHP-VXKWHMMOSA-N 448.935 5.214 0 50 IKAA CCCCOc1ccc([C@@H]2C=C(Nc3ccc(C)cc3)C(=O)N2c2ccc(C)cc2)cc1 3668661 HYJKTEOFDOGPGQ-MHZLTWQESA-N 426.560 6.566 0 50 IKAA CC[C@H](NC(=O)c1cc(-c2ccncc2)nc2ccc(Br)cc12)c1ccccc1 6390239 QPSZENBLYIPTGS-NRFANRHFSA-N 446.348 5.940 0 50 IKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2OC32CCN(C(C)C)CC2)cc1 6832722 AKVNLPAONHYBMO-QFIPXVFZSA-N 425.960 5.093 0 50 IKAA Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1CN1CCC[C@@H](OCc2ccccc2)C1 12050561 MDFYCPBLXWPZCI-GOSISDBHSA-N 440.927 5.213 0 50 IKAA COc1ccc(-c2nn(-c3ccccc3F)cc2CN(C)Cc2nc3ccccc3[nH]2)cc1 12316382 WGKBGKXPIJWYLX-UHFFFAOYSA-N 441.510 5.195 0 50 IKAA CCOc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 13616466 FZRVRLNSLVYLIC-ISKFKSNPSA-N 439.342 6.634 0 50 IKAA COc1cc2ccccc2cc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 15799929 FWCVARMMOOJKHP-UHFFFAOYSA-N 436.555 5.396 0 50 IKAA COc1cccc(NC(=O)Nc2ccc3nc(-c4ccccn4)c(-c4ccccn4)nc3c2)c1 16193586 MHUOUNZMDHKXKP-UHFFFAOYSA-N 448.486 5.406 0 50 IKAA COc1ccc(C(=O)Nc2nc(C(F)(F)F)c(-c3ccc(F)cc3)s2)cc1OC 16425402 ZPFHDCCKTJFNKE-UHFFFAOYSA-N 426.391 5.238 0 50 IKAA COc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccco4)=NN23)cc1 25573023 FBDDEIZUBZCXNE-NQIIRXRSSA-N 425.282 5.293 0 50 IKAA O=C(CCN1Cc2ccccc2O[C@@H](c2ccccc2)C1)N1CCCC[C@H]1c1nccs1 104522493 UOIYYTHRBJOCPP-LADGPHEKSA-N 447.604 5.223 0 50 IKAA Fc1ccc([C@H]2Cn3cnc(-c4nc(-c5ccc(C(F)(F)F)cc5)no4)c3CO2)cc1 263619338 YEWNFPDMAACTHU-QGZVFWFLSA-N 430.361 5.030 0 50 IKAA Cc1cc(=O)c(O)c(-c2[nH]c(-c3cc(Cl)cc(Cl)c3O)nc2-c2ccccc2)o1 1776111826 SDNDZZQKYMUNLM-UHFFFAOYSA-N 429.259 5.390 0 50 IKAA O=C(Nc1ccc2ccn(Cc3ccc(CO)cc3)c2c1)[C@H]1C[C@]12CCCc1ccccc12 1875353092 WKHKFLCYOOTDOC-UHSQPCAPSA-N 436.555 5.415 0 50 IKAA CCOc1ccc(CCNC(=O)NC2c3ccccc3Oc3ccccc32)cc1OCC 719922 IFXLBTYCXLXXOW-UHFFFAOYSA-N 432.520 5.221 0 50 IKAA Cc1cc(Cl)cc(Cl)c1OCC(=O)Nc1ccc(O)c(-c2nc3ccccc3o2)c1 977352 WHPJKYYRWFOEOQ-UHFFFAOYSA-N 443.286 5.833 0 50 IKAA Cc1cc(Cl)cc(Cl)c1OCC(=O)Nc1cccc(-c2nc3ncccc3o2)c1 1185117 LZOMWUQAYSHJLG-UHFFFAOYSA-N 428.275 5.523 0 50 IKAA Cc1ccc(-n2c(SCc3ccccc3C)nc3sc4c(c3c2=O)CCCC4)cc1 2363676 AMJVYJKKXQOZRY-UHFFFAOYSA-N 432.614 6.235 0 50 IKAA CC(C)c1ccc(NC(=O)[C@@H](c2ccccc2)N(C)C(=O)Cc2c[nH]c3ccccc23)cc1 3615491 PQAYCXMQTUEDRD-HHHXNRCGSA-N 439.559 5.672 0 50 IKAA in-vitro O=C(c1ccc(Br)cc1)[C@@H]1Oc2ccccc2[C@H]2CC(c3cccs3)=NN12 8426667 YYJXUZHHFIPZEH-UTKZUKDTSA-N 439.334 5.263 0 50 IKAA CNC(=O)c1sc(N2N=C3/C(=C/c4ccccc4)CCC[C@H]3[C@@H]2c2ccccc2)nc1C 8686053 FCHAMQYISDHWJM-SJTFIMDTSA-N 442.588 5.612 0 50 IKAA O=C(NCCCCCCCCCNC(=O)c1ccc(Cl)s1)c1ccc(Cl)s1 8720926 BJGIKPDJNVOQAI-UHFFFAOYSA-N 447.453 6.007 0 50 IKAA CCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(CC)oc2cc1OC(=O)C(C)(C)C 11867604 FRYOWIFRPUUUDW-UHFFFAOYSA-N 432.520 5.423 0 50 IKAA biogenic CC(=O)Nc1ccc([C@@H]2NC(=O)NC3=Nc4ccccc4SC(c4ccccc4)=C32)cc1 12379611 PBWPPXSSJRMERN-QFIPXVFZSA-N 440.528 5.246 0 50 IKAA Cc1cc(OCC(=O)N2CCCc3ccccc32)c2c(-c3ccccc3)cc(=O)oc2c1 12621316 BWMTVHBXDHVNON-UHFFFAOYSA-N 425.484 5.127 0 50 IKAA CCCc1ncc(CN2CCC(C(=O)Nc3cccc(-c4cccc(Cl)c4)c3)CC2)cn1 14959489 SATDPIFZUWIXPS-UHFFFAOYSA-N 448.998 5.600 0 50 IKAA COc1ccc(C2=NN(c3ccc(Cl)c(Cl)c3)[C@H](c3ccc(OC)cc3)C2)cc1 15636711 XFZZZWVPJYLRSW-QHCPKHFHSA-N 427.331 6.366 0 50 IKAA CCOc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3cccs3)nc21 20602908 SQTOPSKKIZMVGX-UHFFFAOYSA-N 431.489 5.508 0 50 IKAA O=c1oc2ccc(Cl)cc2cc1-c1csc(Nc2ccccc2Br)n1 22242190 DYIBQLSFLJVALN-UHFFFAOYSA-N 433.714 6.076 0 50 IKAA CCCOc1cc(S(=O)(=O)Oc2c(Cl)cc(Cl)c3cccnc23)ccc1Cl 1875319265 VINYFQQPOOJAFG-UHFFFAOYSA-N 446.739 5.752 0 50 IKAA O=C(Nc1ccc2ccn(Cc3ccc(CO)cc3)c2c1)c1cc(O)c2ccsc2c1 2325873667 PFIPBMPFHUWEOB-UHFFFAOYSA-N 428.513 5.355 0 50 IKAA CCN(C(=O)CSc1nc(C)c2cc3c(cc2n1)CCC3)c1nc2ccc(C)cc2s1 1069398 QXMBEDXDNCJILG-UHFFFAOYSA-N 448.617 5.490 0 50 IKAA Nc1nc2n(n1)[C@@H](c1ccc(OCc3ccccc3)cc1)C[C@H](c1ccc(Cl)cc1)N2 1114987 MQIKTEVGFGHYMH-FGZHOGPDSA-N 431.927 5.239 0 50 IKAA COc1ccc(CNCC[C@H](c2ccc(OC(C)C)cc2)c2ccccc2OC)cc1OC 1824908 NIOBXJAUQMLYQK-XMMPIXPASA-N 449.591 5.811 0 50 IKAA biogenic O=C(Nc1ccc2oc(-c3cc(Br)ccc3Cl)nc2c1)c1ccccc1 2062665 BISQEYOYMVGXEH-UHFFFAOYSA-N 427.685 6.163 0 50 IKAA COc1ccc(-c2cc(-c3ccc(OC)cc3)nc(-c3ccc4c(c3)NC(=O)CO4)c2)cc1 2062693 IXNRYSLFOXLNJJ-UHFFFAOYSA-N 438.483 5.431 0 50 IKAA CC(C)(C)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 2389729 OKEORFXNCSRZFL-VWLOTQADSA-N 443.543 5.519 0 50 IKAA in-vitro Cc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)cc1 2506927 QLXKKARAYLHAJM-UHFFFAOYSA-N 435.940 5.022 0 50 IKAA CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1c(C)cc(C)cc1C 2841085 ZBPKJGGQTSBMSV-UHFFFAOYSA-N 444.988 5.186 0 50 IKAA CCn1nc(C)c(CN2CC[C@H](c3ccc4c(c3)OCO4)Sc3cc(C)ccc32)c1C 12184360 QYXQQCOWFQOTCH-XMMPIXPASA-N 435.593 5.801 0 50 IKAA CC[C@@H](NC(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1)c1ccc(F)cc1 12192437 JKOKYTQBCQQJSU-AREMUKBSSA-N 447.554 5.145 0 50 IKAA O=C(c1cc(COc2c(F)cccc2F)on1)N1CCCC[C@@H]1CCc1ccccc1 12587846 JAFNBQKVJCNXFY-GOSISDBHSA-N 426.463 5.159 0 50 IKAA COc1cc(-c2cccnc2)cc2c1OCCN(Cc1ccc3c(c1)Cc1ccccc1-3)C2 14888232 XBFXYESFTMKMDC-UHFFFAOYSA-N 434.539 5.723 0 50 IKAA Clc1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2ccccc2)N2NC=NC2=N3)c(Cl)c1 19892147 PNEVKSZDOBTZKD-XZOQPEGZSA-N 447.325 5.798 0 50 IKAA CCOc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2cccc(OC)c2OC)cc1 25582233 UWWQCXXZHASYQG-ATIYNZHBSA-N 430.504 5.345 0 50 IKAA CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(Br)cc1 90549590 LAHSPJHDQUQBTB-UHFFFAOYSA-N 434.421 8.141 0 50 IKAA CC(=O)c1ccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O[C@@H](C)C(Cl)=C(Cl)Cl)cc1 229527851 JNWKBUCWBZEDHA-MAZHCROVSA-N 444.742 5.227 0 50 IKAA COc1ccc(C2=NN3[C@H](C4CCCCC4)Oc4ccc(Br)cc4[C@H]3C2)cc1 239310493 IMLSMVPEHSIEGN-GGAORHGYSA-N 441.369 5.908 0 50 IKAA COc1ccc(C[C@H]2CCN2C(=O)c2cc3c(C)nn(-c4ccc(F)cc4)c3s2)cc1 1776003252 YMKHRTOKXPCRDE-LJQANCHMSA-N 435.524 5.000 0 50 IKAA COc1ccccc1-c1c[nH]cc1C(=O)N1CCO[C@@H](c2ccc(Cl)c(Cl)c2)C1 1875253616 ARYCAIJDVFAMCC-OAQYLSRUSA-N 431.319 5.211 0 50 IKAA Cc1cc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)c(C)cc1Br 2325871314 HMICSAFYMFACEN-UHFFFAOYSA-N 442.684 5.539 0 50 IKAA COc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)COc1ccccc1 828393 VJPLLWJHMIUQJI-UHFFFAOYSA-N 429.588 5.875 0 50 IKAA CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1cccc(C)c1C 1136903 SZQPQTDODATLTE-UHFFFAOYSA-N 438.597 5.348 0 50 IKAA COc1ccc(C(=O)Nc2cc(-c3nc4cc(Cl)cc(Cl)c4o3)ccc2C)cc1 1198382 MMIZWNRHDRUCSY-UHFFFAOYSA-N 427.287 6.371 0 50 IKAA CCc1ccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccc(Cl)cc2)N3)cc1 1213734 TVGAJSJJSAQBCH-PKOBYXMFSA-N 448.876 6.012 0 50 IKAA CCCCC(=O)Nc1ccc(NC(=O)c2cc(Cl)cc(Cl)c2OC)cc1OC 2820391 UJVHXHLWUIIYHH-UHFFFAOYSA-N 425.312 5.392 0 50 IKAA CCOc1cc(-c2nc(Cc3ccc(Cl)cc3Cl)no2)cc(OCC)c1OCC 2823723 SRCDBWBGAQQCDF-UHFFFAOYSA-N 437.323 5.830 0 50 IKAA O=P(Nc1cccc(Cl)c1)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1 2963469 NPYVTNAQQQYILA-UHFFFAOYSA-N 428.639 7.325 0 50 IKAA O=C(N[C@H](Nc1cccc(Cl)c1Cl)C(Cl)(Cl)Cl)c1ccc(Cl)cc1 3010872 SDKCGTDOHNENAI-AWEZNQCLSA-N 446.976 6.185 0 50 IKAA CCOC(=O)c1[nH]c2c(c1CCC1CCCCC1)C(=O)C[C@@H](c1ccc(Cl)cc1)C2 4911850 ULQGFOGTVVEILA-SFHVURJKSA-N 427.972 6.270 0 50 IKAA COCCCN(Cc1cc2ccc(Cl)cc2nc1-c1cccc(OC)c1)C(=O)C(C)C 14984633 VMBZEQRQHYJGTB-UHFFFAOYSA-N 440.971 5.585 0 50 IKAA CC(C)(C)[C@@H]1C[C@@H](C(=O)Oc2ccc(I)cc2)C[C@H](C(C)(C)C)C1 239174098 PGRQESGPGKWUSM-PHZGNYQRSA-N 442.381 6.321 0 50 IKAA Cc1ccc(N2C(=O)N[C@H]3c4ccccc4O[C@@]2(C)[C@H]3C(=O)Nc2ccc(C)cc2C)cc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c1nc(C)ccc1C(=O)N[C@@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl 2325825220 JCQSTVDWOIIWHX-NRFANRHFSA-N 442.346 5.193 0 50 IKAA COC(=O)c1c(-c2cccnc2)csc1NC(=O)c1sc2ccccc2c1Cl 1056633 KCBIYXVHZWLILS-UHFFFAOYSA-N 428.922 5.717 0 50 IKAA Cc1ccc(NC(=O)[C@@H](C)Sc2nc(-c3ccc(C)cc3)nc3c2COC(C)(C)C3)cc1 1060951 ZOPNLERRDCKIOX-GOSISDBHSA-N 447.604 5.731 0 50 IKAA O=C(c1cccs1)N(CCN(C(=O)c1cccs1)c1ccccc1)c1ccccc1 1893837 BZYGUUHQKKFHQT-UHFFFAOYSA-N 432.570 5.803 0 50 IKAA COc1ccc(-c2cc(C(=O)O[C@H](C)C(=O)c3ccccc3)c3cccc(C)c3n2)cc1 2079425 DHPZTEYMJVIPOR-GOSISDBHSA-N 425.484 5.647 0 50 IKAA COc1ccc(/C=C/C(=O)Nc2ccc(-c3cc4ccccc4oc3=O)cc2)cc1OC 2858347 AWRYXFYODFQYLO-RIYZIHGNSA-N 427.456 5.129 0 50 IKAA Cc1cc(NC(=O)c2ccc3c(c2)OCCO3)ccc1NC(=O)c1cc2ccccc2o1 2884915 MEBFPHKSBRAKEX-UHFFFAOYSA-N 428.444 5.017 0 50 IKAA CCCOc1ccc(C(=O)Nc2ccc(-c3cc4ccccc4oc3=O)c(Cl)c2)cc1 2887871 AJFILDLMWATQFD-UHFFFAOYSA-N 433.891 6.155 0 50 IKAA O=C(COc1cc(Cl)c(Cl)cc1Cl)Nc1ccc(N2CCCC2)c(Cl)c1 2984706 TUPXEWBLJUWTLA-UHFFFAOYSA-N 434.150 5.918 0 50 IKAA N=C1S/C(=C\c2c[nH]nc2-c2ccc(F)cc2)C(=O)N1c1ccc(Br)cc1 8846433 OPLRQNVOSHQUFB-KCBCAQTCSA-N 443.301 5.034 0 50 IKAA COc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc(C)cc4)=NN32)cc1Br 25582680 DRNNPHFLRGTFHV-ZJSXRUAMSA-N 449.348 6.008 0 50 IKAA CCOC(=O)c1cc(C(=O)c2ccc(C(F)(F)F)cc2)n2cnc(-c3ccccc3)cc12 25584429 OPZDOFOTKMQDTL-UHFFFAOYSA-N 438.405 5.428 0 50 IKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2c(F)cccc2Cl)cc1 25782870 YONHAASWKKKLHS-NZQKXSOJSA-N 443.305 6.383 0 50 IKAA Fc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2cccc(Cl)c2)cc1 25783741 YKVKICAZLCIFEB-PKTZIBPZSA-N 430.870 5.283 0 50 IKAA O=C([C@H](Cc1ccc(Cl)cc1)c1ccccc1)N1CCCN2c3ccccc3C[C@H]2C1 2325817573 CBXOMVHEHQNEPS-LOSJGSFVSA-N 430.979 5.330 0 50 IKAA COc1cc2c(cc1OC)[C@@H](c1ccc(Cl)cc1Cl)N(c1ccc(C)cc1)C(=O)C2 630674 CFFFCADSIADNBQ-XMMPIXPASA-N 442.342 5.998 0 50 IKAA COc1cc(Br)c(C)c(C(=O)c2cc(OC)cc(Br)c2C)c1 642139 SBVODBWZRDJXJN-UHFFFAOYSA-N 428.120 5.077 0 50 IKAA COc1ccccc1Nc1nc(-c2cc3cc(Br)ccc3oc2=O)cs1 712896 OKKDXXSWDPBASI-UHFFFAOYSA-N 429.295 5.431 0 50 IKAA COc1ccc(S(=O)(=O)Nc2cc3c4c(oc3c3ccccc23)CC(C)(C)CC4=O)cc1 1164767 VQIHVNJYEXYLGL-UHFFFAOYSA-N 449.528 5.551 0 50 IKAA C[C@@H]1CCc2c(sc(NC(=O)CCCOc3ccc(Cl)cc3Cl)c2C(N)=O)C1 1779498 XGGPZTDCYSXFJW-LLVKDONJSA-N 441.380 5.076 0 50 IKAA Cc1ccccc1C(=O)Oc1ccc2c(=O)c(-c3nc4ccccc4s3)coc2c1C 1832694 ANRHJKCRNJDKKH-UHFFFAOYSA-N 427.481 5.906 0 50 IKAA biogenic C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1sc2c(c1C(N)=O)CCCCCC2 2086478 RGXVTDNVAIWIEN-LLVKDONJSA-N 441.380 5.219 0 50 IKAA CCn1c(SCC(=O)Nc2ccccc2OC)nnc1-c1ccc(Cl)cc1Cl 2830524 PMHIBVADMQCALR-UHFFFAOYSA-N 437.352 5.011 0 50 IKAA O=C(Nc1ccc(C(F)(F)F)cc1Cl)c1ccc(Cn2cc(Br)cn2)o1 2836588 RPYXIGHDKIZJMB-UHFFFAOYSA-N 448.626 5.211 0 50 IKAA Cc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=S)NC(=O)c1cccs1 2849607 DJYVVAHLLHKOQT-UHFFFAOYSA-N 443.557 5.070 0 50 IKAA O=c1oc2ccccc2c2c1[C@@H](c1cccc3ccccc13)Nc1ccc3ccccc3c1-2 2945732 LSPIDGZEFWCGBT-GDLZYMKVSA-N 425.487 7.281 0 50 IKAA Cc1nn(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1C(=O)Oc1ccccc1 2973699 WTBMVLGONJZOSK-UHFFFAOYSA-N 430.507 6.734 0 50 IKAA Cc1ccc(C(=O)[C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccccc4)=NN32)cc1 8426693 LHPLRBDMNKVZTA-XUZZJYLKSA-N 447.332 5.510 0 50 IKAA C[C@@H]1CCCC[C@@H]1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccco1)CC2 8685415 FXSYYMGBMPXVBO-NGHQEWIISA-N 444.531 5.166 0 50 IKAA COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)N(Cc1ccc3ccccc3c1)CC2 19732655 AZBZPIPASSJNGS-NDEPHWFRSA-N 443.974 6.658 0 50 IKAA CCn1ncc(-c2cc(C(F)F)c3c(=O)[nH]c(=S)n(-c4cccc(C)c4C)c3n2)c1C 20605594 LYCQDURKMPWZSU-UHFFFAOYSA-N 441.507 5.190 0 50 IKAA CCc1ccc(C2=NN3[C@H](C4CCCCC4)Oc4ccc(Br)cc4[C@H]3C2)cc1 252009591 RDFUGQISSOZDLX-VWNXMTODSA-N 439.397 6.461 0 50 IKAA CC(C)[C@@H]1CC[C@@H](C)c2c1nn(C(=O)C=Cc1ccccc1)c2-c1cccc2ccccc12 1857795551 ZHYCDPOQKOCTHY-QPPBQGQZSA-N 434.583 7.694 0 50 IKAA CCCc1nnc(N2C[C@@H]3CCC[C@H](NC(=O)[C@H](c4ccccc4)[C@H](C)CC)[C@H]3C2)s1 1875338391 WFSCTXQECDDOFF-JJSQAQTOSA-N 440.657 5.042 0 50 IKAA O=C(NCc1cccs1)c1nn2c(c1Cl)N[C@@H](c1ccccc1)C[C@H]2C(F)(F)F 865691 RYUKZPBMUUHLPI-KGLIPLIRSA-N 440.878 5.188 0 50 IKAA O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)Nc1ccccc1C(F)(F)F 1904770 APLUIAUBYFDSEF-UHFFFAOYSA-N 439.389 5.496 0 50 IKAA biogenic Cc1c(Cl)cccc1NC(=O)CSc1ncnc2sc(-c3ccccc3)cc12 1913474 JQDLXPFYAVGZGR-UHFFFAOYSA-N 425.966 6.051 0 50 IKAA O=C1N=C(N(c2ccccc2)c2ccccc2)S[C@@H](c2ccccc2)[C@H]1c1ccccc1 2049897 BRCJHIHROWEMMT-FTJBHMTQSA-N 434.564 6.979 0 50 IKAA Cc1nn([C@@H](c2ccccc2)C(O)(c2ccccc2)c2ccccc2)c(C)c1Br 2066541 LRAYIWRWBBECSM-DEOSSOPVSA-N 447.376 5.788 0 50 IKAA COc1ccc(C(=O)COC(=O)c2cc(-c3ccc(C)cc3)nc3ccc(Cl)cc23)cc1 2302990 BDOCQXJDMLFTTL-UHFFFAOYSA-N 445.902 5.912 0 50 IKAA O=C(NC(=S)Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1)c1ccc(F)cc1 2365479 QWROHRAPFADTJP-UHFFFAOYSA-N 425.872 5.414 0 50 IKAA O=C(Nc1nc(-c2ccccc2)c(-c2ccccc2)s1)C(c1ccccc1)c1ccccc1 2915623 VIKMYMVYBPZPKQ-UHFFFAOYSA-N 446.575 7.248 0 50 IKAA C=COCC1CCC(COC(=O)CCCC(=O)OCC2CCC(COC=C)CC2)CC1 4979074 SDNBHBGJJPWRJG-UHFFFAOYSA-N 436.589 5.176 0 50 IKAA CC1(C)C[C@H](NC(=S)Nc2ccccc2)C[C@@](C)(CNC(=S)Nc2ccccc2)C1 8846826 LOOAQHXYFFVKPS-GBXCKJPGSA-N 440.682 5.545 0 50 IKAA CCn1cc([C@@H]2NC(=O)c3sc4nc(C(F)F)cc(-c5ccccc5)c4c3N2)c(C)n1 13958138 CBGTXTSSQJKYRG-FQEVSTJZSA-N 439.491 5.280 0 50 IKAA O[C@@H](c1cccs1)C1CCN(Cc2nc(C(c3ccccc3)c3ccccc3)no2)CC1 15075157 AFGTVLYILURSCZ-RUZDIDTESA-N 445.588 5.257 0 50 IKAA Nc1c(S(=O)(=O)c2ccccc2)sc2nc(-c3ccccc3)cc(-c3ccccc3)c12 15659429 PHEPNHJLUOMPKC-UHFFFAOYSA-N 442.565 6.045 0 50 IKAA c1ccc(N2N=C(c3ccco3)C[C@H]2c2cn(-c3ccccc3)nc2-c2cccnc2)cc1 15685894 SNSKPFLFCFUDOX-VWLOTQADSA-N 431.499 5.883 0 50 IKAA CCN1CCN(c2ccc(NC(=O)c3ccc(-c4cccc(Cl)c4)o3)cc2Cl)CC1 16319773 BEWLWHDKMJBDEK-UHFFFAOYSA-N 444.362 5.648 0 50 IKAA c1ccc(C[C@]23N=N[C@](Cc4ccccc4)([C@@H]4c5ccccc5[C@H]42)[C@@H]2c4ccccc4[C@@H]23)cc1 248076351 IQRJNKFXXMODER-IPEBRSQISA-N 438.574 7.191 0 50 IKAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3C=C[C@@]12C 257358341 SWHWAFFISKDSIL-SIEAIUEMSA-N 430.629 5.942 0 50 IKAA O=C(c1cc2nc(-c3ccc(Cl)s3)cc(C(F)(F)F)n2n1)N1CCCCCC1 653800 YIUUENPBOSLOTG-UHFFFAOYSA-N 428.867 5.146 0 50 IKAA COc1c(Cl)cc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1Cl 1064878 MJQGMSFMUHEASR-UHFFFAOYSA-N 449.256 5.110 0 50 IKAA O=C(CSc1nnc(COc2ccccc2)n1Cc1ccccc1)c1ccc(F)cc1 2532900 BBWQRAWQEPNPTC-UHFFFAOYSA-N 433.508 5.020 0 50 IKAA O=C(Nc1cccc(Cl)c1)C(Nc1cccc(Cl)c1)(c1ccccc1)c1ccccc1 2785365 YZFALSHMQDYQNJ-UHFFFAOYSA-N 447.365 6.988 0 50 IKAA Cc1c(NC(=S)NC(=O)/C=C/c2ccccc2)cccc1-c1nc2cc(Cl)ccc2o1 2831946 IZFYLYFAUUYGHC-JLHYYAGUSA-N 447.947 5.983 0 50 IKAA Cc1ccc(NC(=O)/C(=C/c2ccc(Cl)cc2Cl)NC(=O)c2ccco2)cc1C 2849163 HBCXVJCQPXNFPZ-ODLFYWEKSA-N 429.303 5.613 0 50 IKAA CSC[C@H](C)N1CCC([C@@H](Cc2ccccc2F)N(C)C(=O)c2ccsc2)CC1 11839966 BDYQPEMPWZYIGN-HTAPYJJXSA-N 434.646 5.034 0 50 IKAA Oc1cc(-c2ccccn2)cc2c1OCCN(Cc1ccc(-c3ccccc3Cl)o1)C2 11964925 UOCKYFJUFBIQDS-UHFFFAOYSA-N 432.907 5.762 0 50 IKAA O=C(/C=C/c1ccccc1Cl)N(Cc1cccc(OCCN2CCCCC2)c1)C1CC1 11999226 HIDPNWQKBFECCX-SDNWHVSQSA-N 438.999 5.409 0 50 IKAA CC1=CC[C@H]2C(=O)N(c3ccc(C(=O)Nc4cccc(Cl)c4Cl)cc3)C(=O)[C@H]2C1 17987854 MABFDTJNUOTLLK-CVEARBPZSA-N 429.303 5.091 0 50 IKAA COC[C@H](C)Oc1ccc(CN(C(=O)/C=C/c2ccccc2Cl)C2CCCC2)cc1 20256547 VWVOODIQENUKBG-XAVZPLJISA-N 427.972 5.738 0 50 IKAA Brc1ccc(-c2cn3ccccc3[n+]2-c2ccc(Br)cc2)cc1 25583757 VKFIQRKQAAAAEH-UHFFFAOYSA-N 429.135 5.408 0 50 IKAA O=C(NCCC[C@@]1(c2ccccc2)C(=O)Nc2ccc(Cl)cc21)OCc1ccccc1 25693505 NRTVOMXXRWHCAR-VWLOTQADSA-N 434.923 5.285 0 50 IKAA Clc1ccc(Cl)c(Nc2nc(-c3ccccc3)c3cc(Br)ccc3n2)c1 225498290 IFWBXSMZPYODOJ-UHFFFAOYSA-N 445.147 7.110 0 50 IKAA Cn1ncc(-c2ncc(C(F)(F)F)cc2Cl)c1NC(=O)Nc1ccc(Cl)cc1 263640015 SWTPEHQFQJQMNZ-UHFFFAOYSA-N 430.217 5.452 0 50 IKAA COc1cccc([C@]2(C)CCN(C(=O)c3cc4c(C)nn(-c5ccccc5C)c4s3)C2)c1 1776002894 LAHGEOITMRQPID-AREMUKBSSA-N 445.588 5.516 0 50 IKAA CCC[C@H](CC1CCCCC1)C(=O)N1CCCC[C@H]1[C@H]1CCCN1c1nccnc1F 1875336809 MXABWBUMVHFADL-VSKRKVRLSA-N 430.612 5.352 0 50 IKAA Cc1ccccc1C(=O)Nc1ccc2nc(SCC(=O)Nc3ccccc3)sc2c1 712510 JWEYKNKLKAJAJZ-UHFFFAOYSA-N 433.558 5.588 0 50 IKAA CN(C)c1ccc([C@@H]2SCC(=O)Nc3c2c(-c2ccccc2)nn3-c2ccccc2)cc1 1158586 JAHWLYSLJAKCHE-VWLOTQADSA-N 440.572 5.380 0 50 IKAA O=C(Nc1ccc(F)cc1)c1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1 1161021 ILUDLPOGPAXGBK-UHFFFAOYSA-N 431.517 6.478 0 50 IKAA CC(C)(C)c1ccc([C@@H]2Nc3ccccc3C(=O)N2c2ccc(Br)cc2)cc1 2189197 CCQLUBJESLFFRW-JOCHJYFZSA-N 435.365 6.518 0 50 IKAA O=C(COc1ccc2ccccc2c1Br)NC(=S)Nc1ccc(Cl)cc1 2842010 UVPFQKNWDHTENH-UHFFFAOYSA-N 449.757 5.148 0 50 IKAA O=c1oc2ccccc2c2c1[C@H](c1cccc3ccccc13)Nc1ccc3ccccc3c1-2 2945730 LSPIDGZEFWCGBT-LJAQVGFWSA-N 425.487 7.281 0 50 IKAA COc1ccc(NC(=O)C(C(=O)Nc2ccc(OC)cc2)C23CC4CC(CC(C4)C2)C3)cc1 4012894 XQJKUUITRNAXPW-UHFFFAOYSA-N 448.563 5.114 0 50 IKAA Cc1ccc(-c2[nH]c(-c3ccc(Cl)cc3)nc2SCC(=O)NC[C@H]2CCCO2)cc1 8683342 XXUHWZPUSQIHCR-LJQANCHMSA-N 441.984 5.093 0 50 IKAA Cn1cc(CN2CCC([C@@H](O)c3ccccn3)CC2)c(-c2ccc(C3CCCCC3)cc2)n1 12319952 XARPBTFBQZWOLH-MUUNZHRXSA-N 444.623 5.475 0 50 IKAA CCCCc1ccc(-c2nc(NC(=O)Nc3ccccc3Br)sc2C)cc1 13746492 QOBPUAKTGWXLCX-UHFFFAOYSA-N 444.398 6.868 0 50 IKAA Cn1cc(CN[C@H]2CC(C)(C)Cc3c2cnn3-c2ccc(F)cc2)c(-c2ccccc2)n1 19740178 XEVIGLROUZFLSU-QHCPKHFHSA-N 429.543 5.215 0 50 IKAA Fc1ccc(-n2nc(C3CC3)c3c(C(F)F)cc(C45CC6CC(CC(C6)C4)C5)nc32)cc1 20615035 AWIVSDZMKFOHFP-UHFFFAOYSA-N 437.509 6.842 0 50 IKAA Cc1ccc(NC(=O)c2ccn([C@H](C)C(=O)Nc3ccc(C)c(Cl)c3)n2)cc1Cl 20617329 VBELTYNGNYERDA-CQSZACIVSA-N 431.323 5.259 0 50 IKAA Clc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2cccc(Cl)c2)cc1 25783836 ODGAOMDKZCQZCD-PKTZIBPZSA-N 447.325 5.798 0 50 IKAA O=C(CSc1ncc(C(F)(F)F)cc1Cl)Nc1[nH]ncc1-c1ccc(Cl)cc1 261494998 CFVZGWVJWSBAGQ-UHFFFAOYSA-N 447.269 5.528 0 50 IKAA O=C(NC[C@H](O)c1cc(Cl)cc(Cl)c1)[C@]1(Cc2ccccc2)CCc2ccccc21 1875347079 QMKVIENJNDEKHX-ZCYQVOJMSA-N 440.370 5.270 0 50 IKAA COc1ccc(S(=O)(=O)Nc2ccccc2-c2ccc(Cl)cc2)c(Cl)c1Cl 2325817097 FNDUCWSBUICSAC-UHFFFAOYSA-N 442.751 6.123 0 50 IKAA COc1ccc(-c2nc3[nH]nc(-c4ccccc4)c3c3cc(OC)c(OC)cc23)cc1OC 690004 NPJRTCIQPHJBAX-UHFFFAOYSA-N 441.487 5.480 0 50 IKAA CCc1ccc(-c2cc(C(=O)Nc3cc(OC)c(Cl)cc3OC)c3ccccc3n2)cc1 1200102 YGXNHOXDVPHNQA-UHFFFAOYSA-N 446.934 6.387 0 50 IKAA Cc1ccccc1NC(=O)c1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1Cl 1230621 PRBKDGWKISTYRW-UHFFFAOYSA-N 435.332 5.355 0 50 IKAA COc1ccc(OCCCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)cc1 1778277 PKSQUSLRGGZHJP-UHFFFAOYSA-N 447.354 5.379 0 50 IKAA CC[C@H](NC(=O)c1c(-c2ccccc2)nn(-c2ccccc2)c1C)c1ccc(C(C)C)cc1 2735331 OKJAKIOPFRPWBL-SANMLTNESA-N 437.587 6.852 0 50 IKAA CCC(C)(C)c1nnc(NC(=O)c2cc(-c3ccc(OC)cc3)nc3ccccc23)s1 2789414 ZMCGPHJNJFWMDB-UHFFFAOYSA-N 432.549 5.702 0 50 IKAA COc1ccc(-c2nnc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)s2)cc1 2867834 PFTHHQLQJIXZMC-UHFFFAOYSA-N 438.512 5.681 0 50 IKAA Cc1cccc(OP(=O)(Nc2ccc(Br)cc2)Oc2cccc(C)c2)c1 2963463 NGLNOVTYAKGJKT-UHFFFAOYSA-N 432.254 6.744 0 50 IKAA O=C1C[C@@H](c2nc3ccccc3n2Cc2ccccc2F)CN1c1cccc2ccccc12 8756273 ILSIMNOPXWJUON-OAQYLSRUSA-N 435.502 5.897 0 50 IKAA CCn1cc(CN2CCC(C(=O)Nc3cccc(-c4cc5ccccc5[nH]4)c3)CC2)c(C)n1 11717710 GVLJWSZBNTVRKB-UHFFFAOYSA-N 441.579 5.210 0 50 IKAA COc1ccc(-c2nc3cc(F)ccc3cc2CN(C(=O)Cc2ccsc2)C2CC2)cc1 11912788 CSSYKMSGMCECQF-UHFFFAOYSA-N 446.547 5.845 0 50 IKAA Cc1nc([C@@H](C)N(C)C(=O)c2cc(COc3ccc4sc(C)nc4c3)on2)c(C)s1 12058132 BZIOYTGQYVMULO-LLVKDONJSA-N 442.566 5.078 0 50 IKAA Cc1ccc2c(c1)Cc1c(C(=O)NC3CCCCC3)nn(-c3ccc(Cl)cc3Cl)c1-2 13831250 SPEFJYZGXZENAF-UHFFFAOYSA-N 440.374 6.121 0 50 IKAA in-vitro O=C(NCc1cccs1)[C@@H]1CC12CCN(Cc1ccc3c(c1)Cc1ccccc1-3)CC2 14966697 TUIRLYNSVDOOTI-VWLOTQADSA-N 428.601 5.238 0 50 IKAA Clc1cc(Cl)c2c(c1)[C@H]1CC(c3ccccc3)=NN1[C@@H](c1ccc3c(c1)OCO3)O2 25576329 MMVXZRVACCTCHY-AUSIDOKSSA-N 439.298 5.964 0 50 IKAA O=c1c2cnc3nc(C4CCCCC4)nn3c2ccn1-c1ccc(Oc2ccccc2)cc1 67631057 TYSAERCLBJSADI-UHFFFAOYSA-N 437.503 5.268 0 50 IKAA CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccccc3)c2C(=O)NCc2ccco2)C1 643938 OPSZNUKRJMXMRC-KRWDZBQOSA-N 436.577 5.674 0 50 IKAA CC(C)(C)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1 980047 XGMUQTRBDAISJP-UHFFFAOYSA-N 426.513 5.176 0 50 IKAA O=C(NC(=S)Nc1ccccc1Br)C(c1ccccc1)c1ccccc1 1120572 ZSEWYNWGGDSSHA-UHFFFAOYSA-N 425.351 5.094 0 50 IKAA Nc1nc2n(n1)[C@@H](c1ccc(OCc3ccccc3)cc1)C[C@@H](c1ccccc1Cl)N2 1130985 BHGIHUSZQOQJFR-FCHUYYIVSA-N 431.927 5.239 0 50 IKAA COc1cc(C(=O)Nc2ccc(F)c3ccccc23)c(Br)c(OC)c1OC 1423877 NYSVBVXFFXKVDS-UHFFFAOYSA-N 434.261 5.020 0 50 IKAA O=C(Oc1ccc2c(=O)c(-c3ccccc3Cl)coc2c1)c1ccc(Cl)c(Cl)c1 1770879 YGHZVIUQAHMXAY-UHFFFAOYSA-N 445.685 6.639 0 50 IKAA CCc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(C)ccc4o3)c2C)cc1 2838144 HBMXCZDEGGVNKI-UHFFFAOYSA-N 429.545 5.801 0 50 IKAA O=C(Cc1ccc(Cl)cc1)Nc1cccc(-c2nc3cc(Cl)cc(Cl)c3o2)c1 2969539 HFOYUATUKOKDQW-UHFFFAOYSA-N 431.706 6.636 0 50 IKAA Cc1cc2c(cc1C)N(C(=O)CSc1nccn1C)C(C)(C)c1ssc(=S)c1-2 8951388 KHVPUYXROBJZMW-UHFFFAOYSA-N 447.676 5.930 0 50 IKAA Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1CN1CCC([C@H](O)c2cccs2)CC1 12075371 XOEJHKAIEOFVRU-NRFANRHFSA-N 446.956 5.039 0 50 IKAA COc1ccc(C(=O)N(Cc2ccc(OC)c(OC(C)C)c2)C2CCCC2)c(OC)c1 12218376 SUQXEWIQTSIIOB-UHFFFAOYSA-N 427.541 5.085 0 50 IKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2ccc(F)cc2)cc1 12321036 FYVSKJMOXGOXNM-FYYLOGMGSA-N 443.305 6.383 0 50 IKAA Cc1ccn2cc(C(=O)N3CCC[C@H](C(=O)c4ccc(-c5ccccc5)c(F)c4)C3)nc2c1 12432865 XDBNSXUNNFHYKR-NRFANRHFSA-N 441.506 5.184 0 50 IKAA O=C1CC[C@@H]2CN(Cc3cc4ccccc4[nH]3)CC[C@@H]2N1Cc1cccc(C(F)(F)F)c1 14878958 COKFIAVYSPZPDF-XXBNENTESA-N 441.497 5.200 0 50 IKAA COc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccc(C)s3)nc21 20602916 TUQZXUSIZVVIJT-UHFFFAOYSA-N 431.489 5.426 0 50 IKAA O=C(Nc1c(Cl)cc(Cl)cc1Cl)c1cc(Cl)cc(Cc2ccccc2)c1O 25560463 RDDSTDREQIMRSH-UHFFFAOYSA-N 441.141 6.849 0 50 IKAA O=C(NC[C@@H](c1ccccc1)N1CCCCC1)c1cc(-c2ccc3c(c2)CCCC3)on1 32622653 ZJBOBFPCHJSZKB-VWLOTQADSA-N 429.564 5.177 0 50 IKAA COc1ccc(COCCC(C)(C)CC(=O)[C@H](C)C[Si](C)(C)c2ccccc2)cc1 169836832 JOLSAXSKMJUSQJ-OAQYLSRUSA-N 426.673 5.839 0 50 IKAA CC(C)CNC(=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 206183209 ZLYQIMSFKCNNRR-PCSKABBVSA-N 447.704 5.166 0 50 IKAA C[C@@H](NC1CCC(c2ccccc2)CC1)C12C[C@H]3C[C@@H](CC(c4ccc(Cl)cc4)(C3)C1)C2 222295388 CSXZYXPJCVPWSX-DQRJUBJMSA-N 448.094 7.883 0 50 IKAA CO[C@H]1CCC[C@@H](c2nc(-c3ccc(N(C)C)c(F)c3)nn2C2CCC(C)(C)CC2)C1 1875347687 CJCHMTFDLXJVFN-QUCCMNQESA-N 428.596 5.964 0 50 IKAA COc1ccccc1NC(=O)[C@@H]1CC=CC[C@H]1C(=O)N(c1ccccc1)c1ccccc1 754850 JZMVQZUBNVATRF-DHIUTWEWSA-N 426.516 5.581 0 50 IKAA COc1cc(NC(=O)c2sc3ccccc3c2Cl)ccc1NC(=O)c1ccco1 873293 BSFAEAUXWOANHL-UHFFFAOYSA-N 426.881 5.661 0 50 IKAA COc1cc(Br)c(Nc2nc(-c3cccnc3)cs2)c(Br)c1 948684 NIGDAQFCMXTLJF-UHFFFAOYSA-N 441.148 5.482 0 50 IKAA COc1cccc(C(=O)Oc2ccc3c(=O)c(-c4nc5ccccc5s4)c(C)oc3c2)c1 1123192 OWICGZKLXWWNFO-UHFFFAOYSA-N 443.480 5.606 0 50 IKAA biogenic C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1cccc(I)c1 1157695 NMGDYTRVSUUEEK-VIFPVBQESA-N 436.076 5.004 0 50 IKAA Cc1ccc2c(c1)c1c3n2CCCN(Cc2ccc(OCc4ccccc4)cc2)[C@H]3CCC1 2928811 ZKXQQIFTFHUHNW-LJAQVGFWSA-N 436.599 6.812 0 50 IKAA Cc1cc2nc(-c3ccc(NC(=S)NC(=O)c4ccccc4Cl)cc3)oc2cc1C 2979677 IKEHZCOKJMXMFT-UHFFFAOYSA-N 435.936 5.892 0 50 IKAA O=C(Nc1ccc2oc(-c3cc(Br)ccc3Cl)nc2c1)c1cccs1 2981757 FZSREENKTBLSLP-UHFFFAOYSA-N 433.714 6.225 0 50 IKAA COc1ccc(N2C(=O)c3ccc(C(=O)O[C@@H]4C[C@H](C)CC[C@@H]4C(C)C)cc3C2=O)cc1 4109320 PMZPXWIWNLLLIZ-AYPBNUJASA-N 435.520 5.113 0 50 IKAA biogenic COc1ccc2cc(C(=O)[C@H]3CCCN(C(=O)CCC(=O)c4ccc(F)cc4)C3)ccc2c1 12022557 RPQAQTCHAWVACZ-QFIPXVFZSA-N 447.506 5.072 0 50 IKAA COC(=O)c1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4cccc(OC)c4)=NN23)cc1 12195646 CYLBXWUYJIMPGO-VWNXMTODSA-N 448.906 5.378 0 50 IKAA O=C1CC[C@@](CCC(=O)N2CCC[C@H]2c2ccc(F)cc2)(Cc2cccc3ccccc23)N1 12196347 GHFAJNITURECPT-LBNVMWSVSA-N 444.550 5.314 0 50 IKAA CN(C)CCN(C(=O)c1ccc(C2SCCS2)cc1)c1cccc(Cl)c1Cl 170610487 HKCDQHWFNIDIIA-UHFFFAOYSA-N 441.449 5.680 0 50 IKAA CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccccc2)N3)C1 239439165 ZMZPAUDBSYMXPM-UVELEOGVSA-N 446.517 5.584 0 50 IKAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC(=O)[C@]12C 253614056 XHQVLSIVZIPGLE-VRSHGDMFSA-N 446.628 5.345 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC=C3[C@H]2CC[C@@]2(C)[C@H]([C@H](C)CCCC(C)C)CC[C@@H]32)C1 257348092 BHZSLZOJNSDNOI-ONVJIULGSA-N 428.701 7.960 0 50 IKAA CC(=O)O[C@@H]1C[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@@]2(C)[C@@]1(Br)C(C)=O 257350291 WDDPCUNSIABLCD-BEEPAOLHSA-N 439.434 5.684 0 50 IKAA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=C[C@H](O)[C@@]4(O)C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C 257355440 ARXHRTZAVQOQEU-STETWASSSA-N 430.673 5.496 0 50 IKAA Fc1cc(-c2noc(-c3ccccc3COCc3ccccc3)n2)ccc1N1CCOCC1 2325776663 IHOZJSXSBWRGIR-UHFFFAOYSA-N 445.494 5.096 0 50 IKAA O=C(CC(c1ccccc1)c1ccccc1)Nc1cccc(I)c1 1120749 GKCDABRZAAIAAC-UHFFFAOYSA-N 427.285 5.452 0 50 IKAA O=C(CSc1ncnc2scc(-c3ccc(Cl)cc3)c12)c1ccc2c(c1)OCO2 1133206 XLGGORCZCYQQJD-UHFFFAOYSA-N 440.933 5.715 0 50 IKAA O=C(c1cccc(Nc2nc(-c3ccccc3)c3cc(Cl)ccc3n2)c1)N1CCOCC1 1300917 MCOLIKSTOIANPJ-UHFFFAOYSA-N 444.922 5.166 0 50 IKAA Nc1ccccc1Nc1nc(N2CCCCC2)nc(N(c2ccccc2)c2ccccc2)n1 2495602 KSIPSKRXIZYHJH-UHFFFAOYSA-N 437.551 5.658 0 50 IKAA biogenic C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NCCC(c1ccccc1)c1ccccc1 2745617 WLBNZDOXOFSPJG-KRWDZBQOSA-N 428.359 6.099 0 50 IKAA Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NS(=O)(=O)c1ccc2ccccc2c1 2792250 PFBBRAZINVKDAZ-UHFFFAOYSA-N 425.941 5.156 0 50 IKAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1csc2c1CC[C@@H](C)C2 2807721 FYXXHFHDUMENTJ-CQSZACIVSA-N 425.575 6.030 0 50 IKAA CCCCC(=O)Nc1ccc(-c2cnc(-c3ccc(NC(=O)CCCC)cc3)nc2)cc1 2838088 DJIBBFGILMHULY-UHFFFAOYSA-N 430.552 6.068 0 50 IKAA COc1ccc(C)cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)cc2)c1 2874719 VZBHBENZTPPULI-UHFFFAOYSA-N 444.940 5.019 0 50 IKAA CC(C)(C)c1ccc([C@@]2(O)CN3CCCCCC3=[N+]2c2ccc(OC(F)F)cc2)cc1 4528705 MLTMKMBDPIZFNZ-VWLOTQADSA-N 429.531 5.363 0 50 IKAA Cc1ccc(-n2c(/C=C/c3cc(Br)ccc3O)nc3ccccc3c2=O)cc1 9035969 UGBXGCLIPGBXNK-MDWZMJQESA-N 433.305 5.333 0 50 IKAA COc1ccccc1CN1CCC(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)CC1 11935339 FEFHBZCKTPXCNG-UHFFFAOYSA-N 440.547 5.089 0 50 IKAA O=C(CCCc1ccccc1)N(Cc1cccnc1)C[C@H]1CCCN(C2CCCCC2)C1 11937064 XMGZMLYRFJPZQI-SANMLTNESA-N 433.640 5.478 0 50 IKAA COc1cc(NC(=O)CC[C@@H]2CCCN(Cc3ccc(SC)cc3)C2)cc(OC)c1 12199626 UYHSFJAANUQPPY-SFHVURJKSA-N 428.598 5.057 0 50 IKAA CCC(CC)C(=O)N(Cc1cccc(OCCc2ccccc2F)c1)C[C@@H]1CCCO1 12455404 HXAKOTGZBZPVDN-DEOSSOPVSA-N 427.560 5.391 0 50 IKAA Cc1ccc(-c2cn3c(-c4ccccc4)c(-c4ccccc4)nc3n2Cc2ccccc2)cc1 12461974 YEJDBAHELIQGHU-UHFFFAOYSA-N 439.562 7.494 0 50 IKAA O=C(c1cc(=O)c2ccccc2o1)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccccc1F 12719057 PCRFZDRKCQQXDU-AREMUKBSSA-N 438.458 5.201 0 50 IKAA C[C@H](c1ccccc1)n1c(SCC(=O)c2ccc(F)cc2F)nc2cc(Cl)ccc21 13640764 SPRRJSDFKRJBBN-CQSZACIVSA-N 442.918 6.552 0 50 IKAA Cc1oc(-c2cccc(C(F)(F)F)c2)nc1CN1CCC[C@H](c2nc3ccccc3o2)C1 20994733 CHOCYMZHFYUCBO-KRWDZBQOSA-N 441.453 6.190 0 50 IKAA CCCCc1ncc(CN2CCC[C@@H](c3[nH]ncc3-c3cccc(C(F)(F)F)c3)C2)[nH]1 23543007 VRZOVXGIENPZMO-QGZVFWFLSA-N 431.506 5.541 0 50 IKAA Fc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2ccc(F)cc2)cc1 25782592 BTQABEHTWQHGQV-RBBKRZOGSA-N 431.269 6.514 0 50 IKAA O=C(Nc1ccc(Nc2ccc(-n3cccn3)nn2)cc1)Nc1cccc(C(F)(F)F)c1 82230554 ZQUNULYFFHNPNC-UHFFFAOYSA-N 439.401 5.069 0 50 IKAA COc1ccc2cccc(CCN(CCc3cccc4ccc(OC)cc34)C(C)=O)c2c1 147747018 FHMJYCOMJMSPND-UHFFFAOYSA-N 427.544 5.644 0 50 IKAA in-vitro CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@](Cl)(N=O)CC[C@]4(C)[C@H]3CC[C@@]12C 257350623 YUFHRWHHAMPWQY-NAFFBZQJSA-N 436.124 8.809 0 50 IKAA COc1ccc(C[C@@H](C)N[C@H](C)C23C[C@H]4C[C@@H](CC(c5ccc(Cl)cc5)(C4)C2)C3)cc1 824661996 XENRZBMXLXKKMQ-DUQGVZBYSA-N 438.055 6.796 0 50 IKAA O=C(NC[C@@H]1c2ccccc2CCN1CCOc1cccc2ccccc12)[C@H]1CC=CCC1 1776003525 VULXHEQLAYMTPM-RPLLCQBOSA-N 440.587 5.291 0 50 IKAA CC(C)(C)CCC(=O)N1CCCC[C@H]1[C@@H]1CCCN1c1nnc(-c2ccccc2)s1 1875337240 URBDZZUDIQSNPD-PMACEKPBSA-N 426.630 5.381 0 50 IKAA CC(C)C1=CC2=CC[C@H]3[C@](C)(C(=O)OCc4nc(C(C)C)no4)CCC[C@]3(C)[C@H]2CC1 1875343184 SYLAEKXZJVNCKG-QTXKDHNRSA-N 426.601 6.371 0 50 IKAA O=C(Nc1cccc(-c2cc3ccccc3oc2=O)c1)c1sc2ccccc2c1Cl 1862403 UWDHEUJOOHSRJG-UHFFFAOYSA-N 431.900 6.580 0 50 IKAA COC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccc(Cl)c2)cc1 2846458 SBMUCHXZEBBYOD-UHFFFAOYSA-N 431.879 5.232 0 50 IKAA Cc1cc(OCCOc2ccc(/C=C3\N=C(c4ccccc4)OC3=O)cc2)ccc1Cl 2946376 HGZUZUMNKBYPRW-KQWNVCNZSA-N 433.891 5.451 0 50 IKAA COc1cc(CN[C@H](C)c2cnn(-c3ccccc3)c2C)ccc1OCc1ccccc1 12298769 FUGKFDCXVURYIN-HXUWFJFHSA-N 427.548 5.619 0 50 IKAA COc1cc(-c2cccc(OC)c2OC)cc2c1OCCN(Cc1cc(C)ccc1C)C2 14879695 VHJAWCULAKXSQY-UHFFFAOYSA-N 433.548 5.391 0 50 IKAA Cc1ccc(C(C)C)c(OC[C@H](O)CN2CCn3c4c(c5cc(C)ccc53)CCC[C@@H]42)c1 16214267 BYRLEBUQASPPDN-RLWLMLJZSA-N 432.608 5.514 0 50 IKAA COc1ccccc1N1C(=O)/C(=C/Nc2cc(Cl)cc(Cl)c2)c2ccccc2C1=O 17858854 DUGZXAIJUHNJKT-CPNJWEJPSA-N 439.298 5.642 0 50 IKAA COc1cc(C(=O)N(C)[C@H](C)c2cccs2)ccc1OC1CCN(C2CCCC2)CC1 19720409 OAYYZGQKAMHFBV-GOSISDBHSA-N 442.625 5.376 0 50 IKAA O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(CN2CCc3ccccc3C2)cc1 19810072 PKQVVKDTQRNDHG-UHFFFAOYSA-N 444.884 6.169 0 50 IKAA COC(=O)c1ccc2cc(-c3ccc(OC)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1 21992379 PGXNMQBGOVUZNC-UHFFFAOYSA-N 426.556 6.770 0 50 IKAA in-vitro COc1cc(C=O)ccc1OC(=O)/C=C\c1cn(-c2ccccc2)nc1-c1cccs1 22364307 GQGVQGHTYZCFRI-BENRWUELSA-N 430.485 5.041 0 50 IKAA CO[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O 49573657 DAYKLWSKQJBGCS-NRFANRHFSA-N 437.517 5.128 0 50 IKAA investigational OCc1csc(CNc2nc(-c3ccccc3)nc3scc(-c4ccccc4)c23)n1 170598762 OPCVDEQZTIZSCN-UHFFFAOYSA-N 430.558 5.586 0 50 IKAA Cc1ccc(S(=O)(=O)NCc2c(O)nc3cc(Cl)ccc3c2-c2ccccc2)cc1 170619429 ITXQMYRJDSQPKZ-UHFFFAOYSA-N 438.936 5.048 0 50 IKAA CC1=C[C@H](C)[C@@]2(COC(=O)NC3CCCCC3)CO[C@@H](c3ccc4c(c3)OCO4)[C@H]1[C@H]2C 252426859 OLBNGLBVDWDALE-PXQIFEOCSA-N 441.568 5.380 0 50 IKAA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=C[C@H](O)[C@]4(O)C[C@@H](O)CC[C@@]4(C)[C@H]3CC[C@]21C 257348017 ARXHRTZAVQOQEU-NXRARZOWSA-N 430.673 5.496 0 50 IKAA CC(C)([C@H](NC(=O)c1ccc(Cl)c(Cl)c1)c1ccc(F)c(F)c1)N1CCCC1 1875343362 YUPFPKVOKWCFSN-LJQANCHMSA-N 427.322 5.617 0 50 IKAA Cc1c(Cl)ccc(C(C)(C)C(=O)N(C)Cc2cccc(Cl)c2Br)c1F 1875346588 IIYDJVJWXCXEKC-UHFFFAOYSA-N 447.175 6.140 0 50 IKAA CCOc1ccc(CC(=O)Nc2c(C(=O)C3CC3)oc3ccc(Cl)cc23)cc1OCC 720077 QFAQLJJQHLRAOP-UHFFFAOYSA-N 441.911 5.658 0 50 IKAA Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4ccc([C@@H](C)O)cc4)cc3N2)cc1 999456 GICSYISSFVMOKN-HEFCMCLBSA-N 444.457 5.157 0 50 IKAA COc1ccc(C(=O)Nc2nc(-c3ccc4ccccc4c3)cs2)cc1Br 1059938 VZURPSJVYUPLGE-UHFFFAOYSA-N 439.334 5.987 0 50 IKAA COc1cccc(Oc2c(C)oc3cc(OCC(=O)OCc4ccccc4)ccc3c2=O)c1 1126830 XVZZPFFELFWOSJ-UHFFFAOYSA-N 446.455 5.025 0 50 IKAA biogenic CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)cc1 1179087 WRGUSHYIDMWIIP-UHFFFAOYSA-N 449.359 5.212 0 50 IKAA COc1cc(NC(=O)c2cc(Cl)c(OC)c(Cl)c2)ccc1NC(=O)c1ccco1 1218603 RULZHMHQAJRPLX-UHFFFAOYSA-N 435.263 5.108 0 50 IKAA COc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OCc1ccccc1 2162241 BMEZXIZUIMZICR-UCQKPKSFSA-N 449.503 5.650 0 50 IKAA CCSc1nnc2c(n1)O[C@@H](c1ccccc1Cl)Nc1ccc(Br)cc1-2 2822142 XXMAKLCSYHOMKJ-INIZCTEOSA-N 449.761 5.570 0 50 IKAA O=C(C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1ccc(Cl)c(Cl)c1 2873641 OQSWYYLQQHGIAL-AWEZNQCLSA-N 435.254 5.454 0 50 IKAA Cc1ccc(C)c(Cn2c(=O)n(-c3ccc(Cl)cc3)c(=O)c3c4c(sc32)CCC4)c1 8593276 VWJBGCDKKHOONZ-UHFFFAOYSA-N 436.964 5.021 0 50 IKAA CCCCOc1cccc(C(=O)Nc2cc(-c3nc4cc(C)ccc4o3)ccc2Cl)c1 9846219 NSVFXKIQUKUQMG-UHFFFAOYSA-N 434.923 6.888 0 50 IKAA CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN([C@H](C)Cc2cccc(C)n2)CC1 11821400 BUEFEBUWABPCKF-LJQANCHMSA-N 448.529 5.228 0 50 IKAA COc1cc2c(cc1NC(=S)NCCc1ccc(OC)c(OC)c1)oc1ccccc12 16346610 WRFQLAGKBKSAOM-UHFFFAOYSA-N 436.533 5.141 0 50 IKAA Clc1ccc(CN2CCN(c3ncnc4scc(-c5cccs5)c34)CC2)cc1 54074897 PAPIOPHQCDRZNX-UHFFFAOYSA-N 426.998 5.395 0 50 IKAA CCOC(=O)c1c(-c2ccc(OCc3ccccc3)cc2)c(C#N)c(Br)n1C 142996213 MTQVFJACIVUSLD-UHFFFAOYSA-N 439.309 5.082 0 50 IKAA CC(C)CNC(=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 206183191 ZLYQIMSFKCNNRR-FRBPTRMNSA-N 447.704 5.166 0 50 IKAA Cc1cc(Br)cc(NCc2cnn3ccccc23)c1NC(=O)OC(C)(C)C 252493138 MZYHLUFOZFOENQ-UHFFFAOYSA-N 431.334 5.364 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](C1)C(=O)C[C@@H]1[C@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@]3(C)CC[C@H]12 257349678 QGGRDHGCNNAWIE-VWAMMWKZSA-N 444.700 7.218 0 50 IKAA COc1ccc(C(=O)c2coc3ccc(OCc4ccc(C(=O)OC(C)C)o4)cc23)cc1 334161378 ZEQKTICQROTVTN-UHFFFAOYSA-N 434.444 5.410 0 50 IKAA C[C@@H](CCc1ccc(O)cc1)N[C@@H](C)C12C[C@H]3C[C@@H](CC(c4ccc(Cl)cc4)(C3)C1)C2 821820832 UZLRNWOPZLQSDK-OYGWZVQESA-N 438.055 6.883 0 50 IKAA CC(C)(C)[C@H](NC(=O)c1cc(-c2ccc(F)c(F)c2)on1)c1nc(-c2ccccc2)no1 1775964927 LTIABBLBORYVJA-LJQANCHMSA-N 438.434 5.187 0 50 IKAA O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1CCNc1cccc2ccccc12 861679 WQXHEGTWVZPWKT-XQOSCOKLSA-N 444.534 5.144 0 50 IKAA Cc1c(C(=O)NC(=S)Nc2ccc(Cl)c(C(=O)OC(C)C)c2)oc2ccccc12 1011448 QOYHBQXGVHZFOK-UHFFFAOYSA-N 430.913 5.087 0 50 IKAA O=c1cc(-c2ccccc2)c2cc(Cl)c(OCc3cc4c(cc3Cl)OCO4)cc2o1 1781204 ROFRLKSCAWGIJM-UHFFFAOYSA-N 441.266 6.075 0 50 IKAA O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCCC1)c1cc2ccccc2o1 1842055 BVSDHLPWNHXBAM-UHFFFAOYSA-N 447.482 5.569 0 50 IKAA COc1ccc(-c2cc(OC(=O)c3ccccc3Cl)c3c(C)oc(C)c3c(=O)c2)cc1 2140241 HNZNICXLJRXOOQ-UHFFFAOYSA-N 434.875 5.958 0 50 IKAA biogenic CCn1c(SCC(=O)Nc2c(C)cc(C)cc2Cl)nc2sc(C)c(C)c2c1=O 2399543 DESNQKXOCQLSAZ-UHFFFAOYSA-N 436.002 5.096 0 50 IKAA O=C(C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1ccc(Cl)c(Cl)c1 2873640 OQSWYYLQQHGIAL-CQSZACIVSA-N 435.254 5.454 0 50 IKAA COc1cc(NC(=O)CSc2ccc(Cl)cc2)ccc1NC(=O)c1cccs1 2887923 KJKVTCRMKMZXRN-UHFFFAOYSA-N 432.954 5.393 0 50 IKAA O=C(Nc1cccc(Cl)c1)c1cnn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc12 3002462 WOBPLXZPNNBWLQ-UHFFFAOYSA-N 434.780 5.460 0 50 IKAA CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccccc3Cl)c(Cl)c2)NC1=S 9295998 CLFHJXGEOMFXKX-SXGWCWSVSA-N 441.767 5.303 0 50 IKAA O=C(CC1CCCC1)N(Cc1cccc(OCc2ccc3c(c2)OCO3)c1)C1CCCC1 12149205 PJYFAQOJOQSTQY-UHFFFAOYSA-N 435.564 5.846 0 50 IKAA COc1cccc(NC(=O)CCC2CCN(C(=O)Nc3ccccc3SC)CC2)c1 14969809 FVZVOPOXZYCWPI-UHFFFAOYSA-N 427.570 5.080 0 50 IKAA CCOC(=O)[C@]12C(=O)Oc3ccc4ccccc4c3[C@H]1[C@@]2(CC)C(=O)c1ccc(Cl)cc1 15276735 APHPVYRBSBGIFJ-MZBJOSPHSA-N 448.902 5.338 0 50 IKAA COC(=O)c1ccc([C@@H]2Oc3c(OC)cccc3[C@H]3CC(c4ccc(Cl)cc4)=NN23)cc1 25581521 SPGXZPLSFHAKBE-QPPBQGQZSA-N 448.906 5.378 0 50 IKAA COc1ccc2cc(-c3[nH]c(-c4ccc([S@](C)=O)cc4)nc3-c3ccncc3)ccc2c1 28823976 SINQIEAULQKUPD-JGCGQSQUSA-N 439.540 5.705 0 50 IKAA in-vitro Cc1cc2oc(=O)cc(-c3ccccc3)c2c2c1[C@@H](C1=Cc3ccccc3OC1)CC(=O)O2 253412290 QMUIYFHITXRPSG-OAQYLSRUSA-N 436.463 5.637 0 50 IKAA biogenic CCc1ccc(NCc2ccc(OCc3cccc4ccccc34)c(Br)c2)cc1 409116777 LGVNKDZQHXOMBJ-UHFFFAOYSA-N 446.388 7.356 0 50 IKAA Cc1ccc(C2(CNC(=O)Nc3cccc(S(=O)(=O)c4ccccc4)c3)CCC2)cc1C 1875317898 MCJZMADNGIQWIY-UHFFFAOYSA-N 448.588 5.380 0 50 IKAA COc1ccc([C@@H]2CC[C@H](OC(=O)c3nn(-c4ccc(C(C)C)cc4)cc3O)C2)cc1F 1875343607 OPSXIHZWQRLECX-XLIONFOSSA-N 438.499 5.342 0 50 IKAA Cc1cc(Br)cc(C)c1S(=O)(=O)Nc1ccc(-c2ccccc2)c(C)n1 2325842130 PDYSNHNUKSMPLE-UHFFFAOYSA-N 431.355 5.237 0 50 IKAA COc1cccc(C(=O)COc2cccc(NC(=O)c3ccc(Cl)c(Cl)c3)c2)c1 993024 KKNGFGQDMLDIRZ-UHFFFAOYSA-N 430.287 5.516 0 50 IKAA COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cc(C)cc(C)c4)ccc3o2)cc1 1069769 ACYGMOYFLHAJNK-UHFFFAOYSA-N 431.517 5.247 0 50 IKAA COc1c(C)cccc1C(=O)NC(=S)Nc1ccc(Br)c2ccccc12 1126529 GPQDXEBYBPPOCS-UHFFFAOYSA-N 429.339 5.046 0 50 IKAA COc1cc(OC)c(NC(=O)COc2ccc(C(C)C)cc2Br)cc1Cl 1126978 CYICQGNWTHSQTN-UHFFFAOYSA-N 442.737 5.261 0 50 IKAA COc1cc(NC(=O)c2ccc(C)c(Cl)c2)ccc1NC(=O)c1cc2ccccc2o1 1167750 YBKHWGOCKKNJGP-UHFFFAOYSA-N 434.879 5.908 0 50 IKAA CCOC(=O)c1c(NC(=S)NC(=O)c2ccc(C(C)C)cc2)sc2c1CCCC2 1178495 WPZSMJDVVRYYKP-UHFFFAOYSA-N 430.595 5.054 0 50 IKAA CC(C)OC(=O)c1c(NC(=O)c2ccccc2F)sc2c1CCCCCCCCCC2 2089779 YHQJXYVLLFILSV-UHFFFAOYSA-N 445.600 6.924 0 50 IKAA Cc1ccccc1Cn1nc(C)c(NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)c1C 2105000 DJQKWFUQOLFMJH-SANMLTNESA-N 441.600 6.329 0 50 IKAA Cc1ccc(NC(=O)CCC(=O)O[C@H](C(=O)c2ccc(C)c(C)c2)c2ccccc2)c(C)c1 2256428 AXBKTRFIFVUMEB-NDEPHWFRSA-N 443.543 5.806 0 50 IKAA O=c1c2ccccc2nc(SCc2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1 2321766 FNLVLDIKRJPIBU-UHFFFAOYSA-N 447.774 6.638 0 50 IKAA CCCCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1-c1ccccc1 2541833 RXZOAPHZRBHURC-UHFFFAOYSA-N 435.380 5.783 0 50 IKAA Cc1nn(C(C)(C)C)c(OC(=O)c2ccccc2Br)c1Sc1ccccc1 2713909 PHMIZSXNTSRSCV-UHFFFAOYSA-N 445.382 6.079 0 50 IKAA Cc1ccc(C(=O)Nc2sc(C(=O)Nc3ccccc3)c(C)c2C(=O)OC(C)C)o1 2761001 KZTCHRRKKKYFJT-UHFFFAOYSA-N 426.494 5.028 0 50 IKAA Cc1ccc(Cl)c(OCc2ccc(-c3nc4c5c6c(sc5ncn4n3)CCC6)o2)c1 2791177 FCWOXNYTVCHTLY-UHFFFAOYSA-N 436.924 5.629 0 50 IKAA O=C(Nc1ccc(N2CCCCC2)c(Cl)c1)c1cccc(I)c1 2979201 DGRJOZWRFGOTHM-UHFFFAOYSA-N 440.712 5.187 0 50 IKAA COc1cc2c(cc1NC(=O)COc1ccc(Br)cc1C)oc1ccccc12 3642239 BYFIBMAOFJQYFH-UHFFFAOYSA-N 440.293 5.683 0 50 IKAA O=C(COc1ccc(/C=C2/SC(=O)N(c3ccccc3)C2=O)cc1)Nc1ccc(F)cc1 9322213 VKNKJTQFXWQSMX-KGENOOAVSA-N 448.475 5.084 0 50 IKAA COc1ccc(C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2c2cccc(C(F)(F)F)c2)o1 12430887 CMRBUABIGWQOSI-QFIPXVFZSA-N 440.421 5.576 0 50 IKAA COc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)CCCc3ccccc3)C2)cc1Cl 12471088 ASBZFBRNZLSCKV-FQEVSTJZSA-N 442.987 5.329 0 50 IKAA C[C@H](CC(F)(F)F)N1CCC(Oc2cc(Cl)ccc2C(=O)N2CCCCC2)CC1 12593191 PVTUHIMCXJWRTG-OAHLLOKOSA-N 432.914 5.150 0 50 IKAA Cc1ccc(C2=NN3[C@H](c4ccc(C)cc4)Oc4ccc(Br)cc4[C@H]3C2)cc1 17265335 PWFIAWWOPTVDMU-VWNXMTODSA-N 433.349 6.308 0 50 IKAA CC1=C(C)C[C@@H](C(=O)Nc2scc(-c3ccccc3)c2C(=O)OC(C)C)[C@@H](C(=O)O)C1 19634400 SYBUSEMDBTWOMT-MSOLQXFVSA-N 441.549 5.366 0 50 IKAA O=C(CSc1nc(-c2ccc(F)cc2)cc(=O)n1-c1ccccc1)c1ccc(F)cc1 19892230 UDJGJUAOJWZLRM-UHFFFAOYSA-N 434.467 5.153 0 50 IKAA O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)c1ccc(Cl)cc1Cl 19912929 ARZPVJIORABZKT-UHFFFAOYSA-N 425.267 6.029 0 50 IKAA O=C1[C@@H]2[C@@H](C(=O)N1c1cc(Cl)cc(Cl)c1)[C@H]1C=C[C@H]2C1=C1C2CC3CC(C2)CC1C3 100744164 GNFWESXQFQMADC-KBHAIGINSA-N 440.370 5.668 0 50 IKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C(C)C)[C@@H](c3ccc(OC(C)C)cc3)C2=C1O 409414565 XFIQARJEULKAEU-XMMPIXPASA-N 443.547 5.859 0 50 IKAA O=C(c1ccc([C@@H]2CCCO2)s1)N1CCC(c2cc(-c3ccccc3Cl)n[nH]2)CC1 952969958 PPDDRUVMWULJIT-FQEVSTJZSA-N 441.984 5.663 0 50 IKAA CC[C@H](C)C(=O)Nc1ccccc1NC(=O)c1ccccc1N(C)C(=O)c1cccs1 952982460 LVZZBDAWNFASTG-INIZCTEOSA-N 435.549 5.262 0 50 IKAA COc1ccc(Br)cc1C(=O)Nc1cccc(-c2nnc(-c3ccco3)o2)c1 692879 RWHUUAMFWJFHDE-UHFFFAOYSA-N 440.253 5.020 0 50 IKAA O=C(Oc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1)c1ccco1 946458 HNMJRVNTKFYJEI-UHFFFAOYSA-N 427.206 5.160 0 50 IKAA biogenic,in-vitro Cc1sc(NC(=O)CCCc2ccccc2)c(C(N)=O)c1-c1ccc(C(C)(C)C)cc1 2088789 MMAFOFCUDDCGLY-UHFFFAOYSA-N 434.605 6.081 0 50 IKAA Oc1c(Br)cc(Cl)cc1Cc1cc(Cl)cc(Br)c1O 2526196 TYBHZVUFOINFDV-UHFFFAOYSA-N 426.919 5.520 0 50 IKAA biogenic,in-vitro O=S(=O)(Nc1ccc2oc(-c3ccccc3Br)nc2c1)c1ccccc1 2971588 XVRCQDCQNUAFFU-UHFFFAOYSA-N 429.295 5.058 0 50 IKAA Cc1ccc(C(=O)Nc2cccc(-c3nc4cc(Cl)cc(Cl)c4o3)c2)c(Cl)c1 2980512 GXOMINHXPWIARA-UHFFFAOYSA-N 431.706 7.016 0 50 IKAA O=C(NC(=S)Nc1cccc(NC(=O)c2ccccc2Cl)c1)c1cccc(Cl)c1 2982671 IEFSSMVTNQEVCY-UHFFFAOYSA-N 444.343 5.373 0 50 IKAA Cc1cc(C)cc(NC(=O)[C@@H]2CC23CCN(Cc2ccc(Oc4ncccn4)cc2)CC3)c1 11871395 LPIBFJPCLIHEHW-DEOSSOPVSA-N 442.563 5.127 0 50 IKAA O=C(CCc1nnc(CCCCc2ccccc2)o1)N[C@@H](c1ccccc1)c1ccco1 11874493 DNFYDTVEDFXOLJ-SANMLTNESA-N 429.520 5.066 0 50 IKAA Cc1c(C(=O)N[C@H](C)c2nccs2)sc2ncnc(NCCC3=CCCCC3)c12 12004684 SMBSKMHIFVLQGT-CQSZACIVSA-N 427.599 5.250 0 50 IKAA CCOc1ccc(CN2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)cc1 12005247 OFCDDIMWEULZAR-UHFFFAOYSA-N 446.595 5.080 0 50 IKAA Cc1c(C(=O)N[C@H](C)c2ccco2)sc2ncnc(NCCc3c[nH]c4ccccc34)c12 12036182 JNKHPOMLXBAFQA-OAHLLOKOSA-N 445.548 5.220 0 50 IKAA CCc1nc(C)c(CN2CCC(C(=O)Nc3ccc(-c4cc5ccccc5[nH]4)cc3)CC2)[nH]1 12198763 YYZSZKMAHPRJRA-UHFFFAOYSA-N 441.579 5.280 0 50 IKAA CC(C)(C)CC(C)(C)Nc1c(-c2ccc(F)cc2)nc2c(OCc3ccccc3)cccn12 12364971 YHECADDADXIDDT-UHFFFAOYSA-N 445.582 7.346 0 50 IKAA COc1ccc(CN2CCCn3c4c(c5cc(C)ccc53)CCC[C@H]42)cc1Br 16677764 PZQUANBPMREISY-JOCHJYFZSA-N 439.397 6.004 0 50 IKAA Cc1ccc(NC(=O)Nc2ccc(Nc3ccc(-n4nc(C)c(C)c4C)nn3)cc2)c(C)c1 72115849 MATTUUQEGNDQKN-UHFFFAOYSA-N 441.539 5.592 0 50 IKAA O=C1[C@H]2[C@@H](c3ccccc3)N[C@@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)N[C@H]2c1ccccc1 215009830 ITTQAMYBEGYMAS-DRUUPQRTSA-N 444.578 5.960 0 50 IKAA C[C@@H](Cc1ccccc1F)N[C@H](C)C12C[C@H]3C[C@@H](CC(c4ccc(Cl)cc4)(C3)C1)C2 239338879 LJKDSICXYWWLOQ-ACJRBMHZSA-N 426.019 6.926 0 50 IKAA C[C@@H]1O[C@@H](n2c3ccccc3c3ccccc32)[C@H](C)O[C@@H]1n1c2ccccc2c2ccccc21 248000782 FPILFFLXHSKNOF-CPCKHHDFSA-N 446.550 7.424 0 50 IKAA COc1ccc2c(ccn2CCC(=O)N[C@H](Cc2ccccc2)c2nc3ccccc3[nH]2)c1 252490673 KYVRUPYLQROBNI-XMMPIXPASA-N 438.531 5.017 0 50 IKAA CCC[C@H]1CCCN(C(=O)c2cc(-c3cccc(C(F)(F)F)c3)nc3onc(C)c23)C1 1875317820 JUQMYTQJPHWMAB-HNNXBMFYSA-N 431.458 5.869 0 50 IKAA CC(C)c1cc(C(N)=O)c(NC(=O)c2ccc(COc3ccccc3Cl)cc2)s1 655389 IPHWDSXEARHZHZ-UHFFFAOYSA-N 428.941 5.455 0 50 IKAA O=C(C[C@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21)c1ccc2c(c1)CCCC2 989846 QNPADKXAKSFPGX-HHHXNRCGSA-N 445.946 5.226 0 50 IKAA CC(C)(CCC(=O)Nc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(Cl)cc1Cl 2496324 YCNVYKPSUMSCMR-UHFFFAOYSA-N 448.177 6.684 0 50 IKAA Cc1ccc(-c2cc(C(=O)Nc3sc(C)c(C)c3C(=O)OC(C)C)c3ccccc3n2)o1 2737180 BFNRSNQQBVMDEI-UHFFFAOYSA-N 448.544 6.299 0 50 IKAA O=C(Nc1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1)c1ccc2c(c1)OCO2 2856055 SNTDBJLSNPQZRV-UHFFFAOYSA-N 427.243 5.783 0 50 IKAA CCSc1nnc2c(n1)O[C@@H](c1ccccc1F)Nc1ccc(Br)cc1-2 3003129 IZZMSTIQUFAGPF-INIZCTEOSA-N 433.306 5.055 0 50 IKAA Cc1nc(C(=O)NC[C@@H](C)Oc2ccc(CN3CCC(c4ccccc4)CC3)cc2)cs1 14980633 VBLYSAXRDZIVCK-LJQANCHMSA-N 449.620 5.028 0 50 IKAA Cc1ccc(Cl)c(O[C@@H](C)c2nnc(SCc3ccc(Cl)c(Cl)c3)n2C)c1 19637138 DVCPPHVRADBVPQ-LBPRGKRZSA-N 442.799 6.516 0 50 IKAA Cc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSC(=S)N2CCCCC2)cc1 33814640 SBOLAASDDBYXNL-LJQANCHMSA-N 443.663 5.238 0 50 IKAA O=C(CN(Cc1ccccc1)Cc1ccccc1)OCC(=O)c1ccc(Cl)c(Cl)c1 54195648 DYGWETMWCBVLIN-UHFFFAOYSA-N 442.342 5.422 0 50 IKAA Brc1ccc2c(c1)[C@@H]1CC(c3ccccc3)=NN1[C@H](c1ccc3c(c1)OCO3)O2 100702509 HFPTUUXSQVVIBT-CVDCTZTESA-N 449.304 5.420 0 50 IKAA O=C(NCCc1ccncc1)[C@@H]1c2ccccc2C(=O)N(C2CCCCC2)C12CCCCC2 169772716 QUJPPQMJCKVNHY-VWLOTQADSA-N 445.607 5.016 0 50 IKAA CC[C@@H](C)Cc1c(C)sc2nc(CN(Cc3cccs3)C[C@H]3CCCO3)nc(O)c12 240412888 FONVBWNPBIDONO-NVXWUHKLSA-N 445.654 5.537 0 50 IKAA O=C(Nc1cccc(NS(=O)(=O)c2ccc(F)cc2)c1)c1ccc(-c2ccccc2)cc1 1614423151 GFQARWFKDMDSAS-UHFFFAOYSA-N 446.503 5.546 0 50 IKAA C(=C/c1nc(NC[C@]2(C3CC3)CCNC2)c2c3c(sc2n1)CCCC3)\c1ccccc1 1875339822 ZNLSAHUVIGKVCO-ITMPFJHPSA-N 430.621 5.542 0 50 IKAA CCOc1ccc(S(=O)(=O)Nc2ccc(-c3csc(-c4ccccc4)n3)cc2)cc1 1068346 VLZBYDFLHLSHAF-UHFFFAOYSA-N 436.558 5.677 0 50 IKAA Cn1c(SCc2ccccc2)nnc1-c1ccc(NC(=O)c2ccccc2Cl)cc1 1180023 SLYBCGUTJUTFPS-UHFFFAOYSA-N 434.952 5.680 0 50 IKAA Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCC[C@H](O)c3cc(Cl)ccc32)c(C)c1 1490477 GYHCTFXIZSNGJT-DEOSSOPVSA-N 448.950 5.683 0 50 IKAA biogenic,world Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCCc5ccccc54)cc3n2)cc1 2364492 SBMSRWFDLPBMRR-UHFFFAOYSA-N 436.437 5.317 0 50 IKAA CC(C)(C)c1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)n2-c2ccccc2)cc1 2569891 ZVFQEOPUXVPSLB-UHFFFAOYSA-N 429.567 7.566 0 50 IKAA C[C@@H](NC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12)c1ccc(Cl)cc1 2777459 SJKWYSJSBOGKKY-OAHLLOKOSA-N 430.891 5.775 0 50 IKAA Cc1ccccc1-c1cc(C(=O)Nc2cnn(Cc3ccc(F)cc3)c2)c2ccccc2n1 2867658 RDOXRTHZCMFDJZ-UHFFFAOYSA-N 436.490 5.846 0 50 IKAA CC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc(Br)c3ccccc23)c1 2996570 RCXPDWOLUQXWOF-UHFFFAOYSA-N 443.366 5.516 0 50 IKAA CCCCSc1nnc2c(n1)O[C@@H](c1cccnc1)Nc1ccc(Br)cc1-2 8452904 NKPNGJNKPVQRLM-KRWDZBQOSA-N 444.358 5.091 0 50 IKAA c1ccc(CCn2c(-c3ccccc3)cn3c(-c4ccccc4)c(-c4ccccc4)nc23)cc1 8739410 HQKRGXOFVPWRHV-UHFFFAOYSA-N 439.562 7.380 0 50 IKAA CC(C)Oc1ccc(C(=O)N(C)CC2CCN(CCc3ccc(Cl)cc3)CC2)cc1 12076051 ONBCTGHXEFXHJV-UHFFFAOYSA-N 429.004 5.154 0 50 IKAA CN(C)[C@@H]1CCN(Cc2ccc3ccccc3c2)C[C@@H]1CCC(=O)Nc1ccc(F)cc1 15008048 VZWZAIFQLGCGNI-JYFHCDHNSA-N 433.571 5.150 0 50 IKAA CCSc1nc(SCC)c2sc3nc(N4CCOCC4)c4c(c3c2n1)CCCC4 19798905 VWSRGBZQCJYAMD-UHFFFAOYSA-N 446.667 5.179 0 50 IKAA COc1ccccc1[C@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccco3)=NN21 25559820 ZQLZSUTVFARGDZ-DYESRHJHSA-N 425.282 5.293 0 50 IKAA O=C(Cc1ccc(-c2ccccc2)cc1)OCCOc1ccc(-c2ccc(F)cc2F)cc1 45068615 MEWKUIMCBBWVJS-UHFFFAOYSA-N 444.477 6.464 0 50 IKAA CC(=O)O[C@@H]1CC[C@]2(C)C(=CC=C3[C@@H]2CC[C@]2(C)[C@@H]3CC[C@H]2[C@H](C)CC[C@H](C)C(C)C)C1 257349442 OEQXNFVIQLJFHG-RBSXGGPQSA-N 440.712 8.126 0 50 IKAA Cc1ccc(OCc2nc(C[S@@](=O)Cc3ccc(-c4ccccc4)cc3)cs2)cc1 303384669 YCMJYGXLFXOTQM-PMERELPUSA-N 433.598 6.146 0 50 IKAA Cc1ccc([C@H]2SC[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 958527974 JWJBPVXOGRROOW-BJKOFHAPSA-N 445.540 5.445 0 50 IKAA COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)cc1 672657 TVLMWAQANWAHRG-UHFFFAOYSA-N 438.549 5.046 0 50 IKAA O=C(Nc1ccc(Cl)c(-c2nc3ccccc3s2)c1)c1cncc(Br)c1 977564 SGZBYWOMKMXBIT-UHFFFAOYSA-N 444.741 6.027 0 50 IKAA O=C(Nc1nn(Cc2c(F)cccc2Cl)cc1Cl)c1ccc(Br)s1 1055978 OZSFIYWSTISUDZ-UHFFFAOYSA-N 449.132 5.454 0 50 IKAA COc1cc(NC(=O)c2ccc(-c3ccccc3)cc2)ccc1NC(=O)c1cccs1 1068683 DRMPCKLXPZSLOP-UHFFFAOYSA-N 428.513 5.928 0 50 IKAA CC(C)c1ccccc1NC(=O)CSc1nnc(COc2ccc3c(c2)CCCC3)o1 1166783 ASUGHPLYFXJISN-UHFFFAOYSA-N 437.565 5.382 0 50 IKAA Cc1c(NC(=S)NC(=O)c2cccs2)cccc1-c1nc2cc(Cl)ccc2o1 1176438 WOFDUUKFPMJVPE-UHFFFAOYSA-N 427.938 5.645 0 50 IKAA COC(=O)c1ccc(COc2cc3oc(=O)c(Cc4ccccc4)c(C)c3cc2Cl)cc1 2811863 DCQDQHIAXAEROC-UHFFFAOYSA-N 448.902 5.711 0 50 IKAA CCCCSc1nnc2c(n1)O[C@@H](c1ccc(Cl)cc1Cl)Nc1ccccc1-2 2914385 GTDFUCHOLJXYBK-SFHVURJKSA-N 433.364 6.241 0 50 IKAA CC[C@@H]1CCc2c(sc(NC(=O)C3c4ccccc4Oc4ccccc43)c2C(N)=O)C1 4177933 DXZBIWDYINQJBO-CQSZACIVSA-N 432.545 5.238 0 50 IKAA C[C@H](NC(=O)C1CCN(Cc2cccc(OCc3ccccc3)c2)CC1)c1ccccc1 4670394 WWKISNBPANMMPB-QFIPXVFZSA-N 428.576 5.355 0 50 IKAA CCOc1ccc(N2C(=O)N(Cc3ccc(C)cc3C)c3ccccc3S2(=O)=O)cc1 8608835 PLZLUJKYRDATAH-UHFFFAOYSA-N 436.533 5.038 0 50 IKAA Cc1ncsc1CCC(=O)N1CCC(c2[nH]ncc2-c2ccc3ccccc3c2)CC1 12242505 MZHKGFPKAKGMMJ-UHFFFAOYSA-N 430.577 5.334 0 50 IKAA Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CN1CCCC[C@H]1CCN1CCCC1=O 12297764 CVGDQWPNYQCZGZ-VWLOTQADSA-N 443.591 5.684 0 50 IKAA COc1ccc(C(=O)[C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(F)cc4)=NN32)cc1 19878859 PMKFDJRFFOJJQT-XUZZJYLKSA-N 436.870 5.240 0 50 IKAA COc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccc(Cl)cc3)nc21 20602919 LYXTWQSJUMZNAN-UHFFFAOYSA-N 445.878 5.710 0 50 IKAA CC(C)N(C(=O)n1c(P(C2CCCCC2)C2CCCCC2)cc2ccccc21)C(C)C 86032091 FDXSDIWDTPDIQJ-UHFFFAOYSA-N 440.612 7.501 0 50 IKAA COc1ccc(COc2cccc(Nc3ccnc4cc(Br)sc34)c2)cc1 149516942 XKVMMXOPGCYSIB-UHFFFAOYSA-N 441.350 6.390 0 50 IKAA in-vitro CCOC(=O)c1c(CCCSc2ccccc2)n(C)c2cc(Br)c(O)cc12 230551135 ILJGMIQGCKLLAC-UHFFFAOYSA-N 448.382 5.548 0 50 IKAA COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)Nc2ccc(F)c([C@H](C)O)c2)cc1 253418129 JVTVKULBDJEZDP-KRWDZBQOSA-N 445.494 5.052 0 50 IKAA COc1cccc(CNC(=O)c2c(-c3ccccc3Cl)noc2C)c1OC1CCCC1 499255340 NGJNALUFZLHJJN-UHFFFAOYSA-N 440.927 5.563 0 50 IKAA O=C(COc1ccc(Cl)cc1)NC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12 1857799239 SHJIYPDSHNPQDU-HXUWFJFHSA-N 439.342 5.802 0 50 IKAA CCC[C@@H]1CCCN(C(=O)c2cc(-c3cccc(C(F)(F)F)c3)nc3onc(C)c23)C1 1875317821 JUQMYTQJPHWMAB-OAHLLOKOSA-N 431.458 5.869 0 50 IKAA CCCc1ccc(-c2cc(NS(=O)(=O)c3c(C)cc(Br)cc3C)n[nH]2)cc1 2325841964 LAGHNPSIONFHMY-UHFFFAOYSA-N 448.386 5.209 0 50 IKAA Cc1ccc(C)c(N(CC(=O)Nc2cccc(Cl)c2C)S(=O)(=O)c2ccccc2)c1 827203 JYHWSCYLOPAAMQ-UHFFFAOYSA-N 442.968 5.099 0 50 IKAA COC(=O)c1c(C)oc2cc(Br)c(OCc3ccc(Cl)cc3Cl)cc12 947168 GZDYLMOZCFRGPW-UHFFFAOYSA-N 444.108 6.176 0 50 IKAA biogenic CC(C)Oc1ccccc1NC(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1 1023512 PAPLBMWWZLCPCE-UHFFFAOYSA-N 434.521 5.045 0 50 IKAA CCOc1c(Br)cc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1OC 1065478 TWFPSYMDOWDZNV-UHFFFAOYSA-N 442.309 5.901 0 50 IKAA COc1c(Cl)cc(C(=O)Nc2cc3nn(-c4ccc(F)cc4)nc3cc2C)cc1Cl 1066000 UUKHMEUJVGSKFR-UHFFFAOYSA-N 445.281 5.436 0 50 IKAA COc1ccccc1NC(=O)c1c(NC(=O)c2cccc3ccccc23)sc2c1CCC2 1120987 DAFBUBCFXMPEOY-UHFFFAOYSA-N 442.540 5.903 0 50 IKAA CCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2cc1OC(=O)c1cccs1 1125636 HIMIJPBXDBKGHU-UHFFFAOYSA-N 434.469 5.074 0 50 IKAA biogenic CN(c1ccc(C(=O)Nc2ccccc2-c2ccccc2)cc1)S(=O)(=O)c1ccccc1 1146183 LHTAKKLJUZBNQF-UHFFFAOYSA-N 442.540 5.431 0 50 IKAA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccc(F)cc3)c2C(=O)N2CCCC2)C1 1172396 RDOSWCPUUJVHBS-MRXNPFEDSA-N 428.573 5.527 0 50 IKAA Cc1ccc2c(c1Br)[C@](O)(CC(=O)c1ccc(C3CCCCC3)cc1)C(=O)N2 1425411 ALHRVZPUXLEDRB-HSZRJFAPSA-N 442.353 5.218 0 50 IKAA Cc1ccc2nc(-c3ccc(NC(=O)Nc4ccc(Cl)c(Cl)c4)cc3)sc2c1 2267582 JKCMFDOAPZHHOD-UHFFFAOYSA-N 428.344 7.223 0 50 IKAA CCOC(=O)c1cc(-c2ccc(-c3ccccc3)cc2)nc2ccc(Br)cc12 2498278 AGLNHNNXCNHSDM-UHFFFAOYSA-N 432.317 6.508 0 50 IKAA CC(C)(c1ccccc1)c1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)c2ccccc2)c1 2504746 OLFNXLXEGXRUOI-UHFFFAOYSA-N 447.582 6.778 0 50 IKAA in-vitro CC(C)(C)Cc1nnc(NC(=O)c2cc(-c3ccc4c(c3)OCO4)nc3ccccc23)s1 2777386 SFNGFIRLWTZQKL-UHFFFAOYSA-N 446.532 5.323 0 50 IKAA CCSc1nnc2c(n1)O[C@@H](c1cccc(OCc3ccccc3)c1)Nc1ccccc1-2 2882502 YMTDWZMOPNSGNI-QHCPKHFHSA-N 442.544 5.733 0 50 IKAA Cc1c(NC(=O)c2cccc(OCc3ccccc3)c2)cccc1-c1nc2ccccc2o1 2930375 JYCHBYMPUIQIMC-UHFFFAOYSA-N 434.495 6.635 0 50 IKAA COc1ccccc1N1CCN(C2CCN(C3CCC(c4ccccc4)CC3)CC2)CC1 4551476 YZFXPPSMSHQDFB-UHFFFAOYSA-N 433.640 5.008 0 50 IKAA Cc1cccc(-c2cnc(C)nc2[C@H]2CCCN(C(=O)/C=C/c3cc(F)cc(F)c3)C2)c1 11979298 SISDRTOQNVZLIV-SHBDEGQCSA-N 433.502 5.458 0 50 IKAA C/C(=C\c1ccccc1)CN1CC[C@H]2[C@H](CCC(=O)N2Cc2cccc(C(F)(F)F)c2)C1 12042275 MVCBYXXLBOAENG-HEMBGHPDSA-N 442.525 5.622 0 50 IKAA O=C(Nc1ccccc1)c1c(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)sc2c1CCCCC2 19632225 CFDRLVBVNYLYSL-SJORKVTESA-N 440.565 5.099 0 50 IKAA CCc1c(C)sc(NC(=S)Nc2ccn(Cc3ccc(Cl)cc3)n2)c1C(=O)OC 19648405 KSHZAAAODBCOIN-UHFFFAOYSA-N 449.001 5.113 0 50 IKAA CC(C)n1cc(CC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@@H]45)[C@H]32)c2ccccc21 225411511 HRHOVZHGSNEKQV-NDGHNIHNSA-N 431.624 5.186 0 50 IKAA Brc1cc(Br)c(OCc2ccccc2)cc1OCc1ccccc1 950733954 UQAURGLQDZLUFD-UHFFFAOYSA-N 448.154 6.370 0 50 IKAA CCc1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1 1075936 HEAMZKZLZFXTFS-UHFFFAOYSA-N 442.968 5.572 0 50 IKAA O=S(=O)(c1ccc(Cl)cc1)n1nc(-c2ccccc2)nc1SCc1ccccc1 1108426 XBRVUOHVGDOTOH-UHFFFAOYSA-N 441.965 5.128 0 50 IKAA O=C(Nc1ccc(Cl)cc1Cl)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12 1111477 URPURODERYAPRP-UHFFFAOYSA-N 433.245 5.893 0 50 IKAA CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(-c2cc3ccccc3oc2=O)cc1 2891011 VQAVRQDMXCXBKG-UHFFFAOYSA-N 433.891 5.910 0 50 IKAA Cc1cc2nc(-c3cccc(NC(=O)c4ccc(Cl)c(Cl)c4)c3C)oc2cc1C 3770768 ZXBAHNUYVKNTNF-UHFFFAOYSA-N 425.315 6.979 0 50 IKAA CCSc1nc2ccccc2n1C(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O 8431354 FUNWNPGVQXNFBJ-UHFFFAOYSA-N 443.528 5.018 0 50 IKAA Cc1ccc(-c2nc(-c3ccc(Cl)cc3)c(SCC(=O)NC[C@@H]3CCCO3)[nH]2)cc1 8683343 ATORYYKQVUGPPR-IBGZPJMESA-N 441.984 5.093 0 50 IKAA CSc1ccc2cc(CNC[C@@H]3CCCN4CCCC[C@H]34)c(-c3cccs3)nc2c1 11965409 LBJVRLAIAQPEOW-WMZHIEFXSA-N 437.678 6.039 0 50 IKAA COc1ccc(-c2nc(CN3CCC[C@@H](OCc4ccccc4)C3)c(C)o2)c(OC)c1C 12021265 RDDDEKDCCLFIBP-OAQYLSRUSA-N 436.552 5.157 0 50 IKAA Cc1ccc(C(=O)N(Cc2ccc(OCc3ccc(F)cc3)cc2)Cc2cccnc2)s1 12152464 UNDHIIYVRRKTPR-UHFFFAOYSA-N 446.547 6.012 0 50 IKAA COCc1cc(C)nc2sc([C@@H](O)c3ccccc3)c(NC(=O)c3ccc(OC)cc3)c12 12445361 MBRZQZFQJFNCMU-QFIPXVFZSA-N 448.544 5.094 0 50 IKAA O=C(Nc1nc2ccccc2s1)c1cc(-c2ccco2)nc2onc(-c3ccccc3)c12 13641633 ZLLXHNMDUBHPRN-UHFFFAOYSA-N 438.468 6.012 0 50 IKAA COc1cc(/C=C2\N=C(c3ccccc3C)OC2=O)ccc1OC(=O)c1ccc(Cl)cc1 13927645 XEVCVGVOIHSRMR-MOSHPQCFSA-N 447.874 5.221 0 50 IKAA COC(=O)c1c(NC(=O)c2cc(-c3cccnc3)nc3ccc(C)cc23)sc(C)c1C 17097541 UKWPIBFGBCYPCY-UHFFFAOYSA-N 431.517 5.322 0 50 IKAA CCn1nc(C)c(CN2CCC[C@H](c3n[nH]cc3-c3cccc(C(F)(F)F)c3)C2)c1C 19300096 NUTLXFAIPGMDQC-SFHVURJKSA-N 431.506 5.308 0 50 IKAA O=C(CCn1ccc2cc(Br)ccc21)N[C@H]1CCCc2c1[nH]c1ccccc21 170622115 FWEYYMJUHHKYCJ-FQEVSTJZSA-N 436.353 5.469 0 50 IKAA C[C@]12[C@H]3c4cccc5cccc(c45)[C@H]3N([C@H]3c4cccc5cccc(c45)[C@H]31)N2c1ccccc1 252427841 IDPUIWYSFAENMW-LLCOJLFPSA-N 436.558 7.479 0 50 IKAA COc1cc(-c2nc(-c3cccc(Cn4cnc5ccccc54)c3)no2)cc(Cl)c1O 904490452 SZPZZDSRAZIHNO-UHFFFAOYSA-N 432.867 5.169 0 50 IKAA CCc1nc(Cl)c(CC)c(N2CC[C@H](N(C)C(=O)[C@@H](CC3CCCCC3)C(C)C)C2)n1 1875336270 BIDFYKIUZMZWCG-FPOVZHCZSA-N 449.083 5.535 0 50 IKAA C[C@@H](NC(=O)c1ccccc1NC(=O)COc1ccc(Cl)cc1Cl)c1ccccc1 1142063 SSLALFCPSPIGGL-OAHLLOKOSA-N 443.330 5.502 0 50 IKAA CCOC(=O)c1c(NC(=O)c2sccc2C)sc(Cc2ccc3c(c2)OCO3)c1C 1146673 QHKAGUMLLYYTTA-UHFFFAOYSA-N 443.546 5.175 0 50 IKAA COc1ccccc1C(=O)NC(=S)Nc1ccc2oc(-c3ccc(Cl)cc3)nc2c1 1169157 BXXYDNYZPCDSMS-UHFFFAOYSA-N 437.908 5.284 0 50 IKAA O=C(c1ccccc1)c1cc(C(=O)c2ccc3ccccc3c2)n2cnc3ccccc3c12 2529409 LOZZKOSGOXNTFK-UHFFFAOYSA-N 426.475 6.103 0 50 IKAA O=C(CCC(=O)OCC(=O)c1ccc2ccccc2c1)Nc1ccccc1C(F)(F)F 2590936 TXJJQNZWNKMWIR-UHFFFAOYSA-N 429.394 5.003 0 50 IKAA COC(=O)c1c(-c2ccccc2)csc1NC(=O)c1sc2cc(C)ccc2c1Cl 2774048 VTETYWAXGFNFPL-UHFFFAOYSA-N 441.961 6.631 0 50 IKAA COc1cccc(-n2c(SC)nnc2C2CCN(CC[C@H](C)c3ccc(C)o3)CC2)c1 12132469 GJLUWPJHCWLRQY-KRWDZBQOSA-N 440.613 5.272 0 50 IKAA COCCN(Cc1cc2ccc(F)cc2nc1-c1ccc(C)cc1)C(=O)Cc1ccsc1 14993991 NUOCECVQMMTWDH-UHFFFAOYSA-N 448.563 5.629 0 50 IKAA Cc1cccc2[nH]cc(C[C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)c12 40566522 KMNOFHSFGLLUIN-XMMPIXPASA-N 440.499 5.011 0 50 IKAA in-vitro COc1cc2c(-c3ccccc3)c(C)oc2cc1CN1CCN(c2cccc(C)c2C)CC1 55447582 VRSHSQVCWBECAR-UHFFFAOYSA-N 440.587 6.356 0 50 IKAA CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@@]12C[C@H]3CC[C@@]1(C)[C@@]3(C)CO2 216076366 MNWDEVCUPZTABE-CVMOONKQSA-N 425.550 5.126 0 50 IKAA Clc1ccc(Oc2cccc(CN3CCN4CCC[C@@H]4[C@H]3C3CCCCC3)c2)cc1 252469971 CAUUZMHTQOKFAB-CLJLJLNGSA-N 425.016 6.361 0 50 IKAA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@]45C[C@@H](CC[C@]4(C)[C@H]3CC[C@]21C)OC(=O)O5 257350485 XTMAJTPGFYBLQI-MEPJTYJBSA-N 440.668 7.708 0 50 IKAA O=C(Nc1cccc(-c2ccccc2C(F)(F)F)c1F)C(=O)N1CCc2ccccc2C1 2325873843 WDKJTOBOMGWWLT-UHFFFAOYSA-N 442.412 5.035 0 50 IKAA Cc1ccc(OCC(=O)NC(=S)Nc2cccc(-c3nc4ccccc4o3)c2C)c(C)c1 678389 BLBNYAYXAHNJOK-UHFFFAOYSA-N 445.544 5.312 0 50 IKAA COc1ccc(C)cc1NC(=O)COc1ccc(-c2ccccc2)cc1Br 951426 MUVLGQRWXYYIRK-UHFFFAOYSA-N 426.310 5.451 0 50 IKAA CCc1cc(C(=O)OC)c(NC(=O)c2cc(-c3ccncc3)nc3c(C)cc(C)cc23)s1 1068404 PUESVCWZBQAPPX-UHFFFAOYSA-N 445.544 5.576 0 50 IKAA Cc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3cccc4ccccc34)c3ccccc32)c(C)c1 1149799 TWXKOWVLNIGROE-LJAQVGFWSA-N 435.523 5.464 0 50 IKAA O=C1C[C@]2(CC2(c2ccccc2)c2ccccc2)C(=O)N1c1ccc(Br)cc1 1163292 IYRHCUDUXZCYLT-QHCPKHFHSA-N 432.317 5.089 0 50 IKAA O=C(Nc1ccc(Br)cc1)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 1174821 ZPQCDRJSIHKPHY-UHFFFAOYSA-N 436.284 5.693 0 50 IKAA O=C(COc1ccc(Br)cc1)Nc1ccc2oc(-c3ccc(F)cc3)nc2c1 1204123 NQJCXUZVNLXRIL-UHFFFAOYSA-N 441.256 5.414 0 50 IKAA Cc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)c1 1211901 SDKQYQYRMCBUPH-UHFFFAOYSA-N 430.891 6.413 0 50 IKAA CCOC(=O)c1c(NC(=O)Nc2cccc(Cl)c2)sc(C(=O)N(CC)CC)c1C 1217488 YCDROOQRRCFSMV-UHFFFAOYSA-N 437.949 5.013 0 50 IKAA Cc1cccc(Cl)c1NC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O 1738885 PCCZAVBSHOQRCB-UHFFFAOYSA-N 427.498 6.213 0 50 IKAA OC1=Nc2ccc(Br)cc2C(c2ccccc2Cl)=N/C1=C/c1ccsc1 2290570 OMTLBYPCWOHZOL-GIJQJNRQSA-N 443.753 6.644 0 50 IKAA FC(F)(F)c1ccccc1NC(=S)Nc1ncn(Cc2ccc(Cl)c(Cl)c2)n1 2858992 IHDASLIIWCYUJF-UHFFFAOYSA-N 446.285 5.461 0 50 IKAA O=S(=O)(N[C@H](c1c[nH]c2ccccc12)C(Cl)(Cl)Cl)c1ccc(Cl)cc1 2873402 LWLBHBWAWPNZFD-OAHLLOKOSA-N 438.163 5.211 0 50 IKAA CC(C)Cc1c2c(nc3sc(C(=O)c4ccc(-c5ccccc5)cc4)c(N)c13)CCCC2 3191109 CDSUNQVARSXYEV-UHFFFAOYSA-N 440.612 6.854 0 50 IKAA CCOc1cc(CN2CCC(CCC(=O)NCc3cccc(Cl)c3)CC2)ccc1OC 11946847 IMUYEOVGSXLDAY-UHFFFAOYSA-N 445.003 5.056 0 50 IKAA CCCCc1nc(CN2CCC(C(=O)Nc3cccc(-c4cccc(F)c4)c3)CC2)c[nH]1 12298573 SAPMSGUPRIQRAZ-UHFFFAOYSA-N 434.559 5.409 0 50 IKAA COc1cc([C@H]2CCN(Cc3ccccc3F)c3ccccc3S2)cc(OC)c1OC 12454543 KERRQTDOQCLSRD-HSZRJFAPSA-N 439.552 6.095 0 50 IKAA Clc1ccccc1[C@@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3ccccc3)=NN21 13810026 PNKZDRRWOMOFFK-UNMCSNQZSA-N 439.740 6.345 0 50 IKAA Cc1ccc(NC(=O)CSC2=N/C(=C/c3ccc(C)s3)C(=O)N2CC(C)C)c(C)c1 13959497 MTJGDOUMZXTWQW-RGVLZGJSSA-N 441.622 5.240 0 50 IKAA Cc1cccc(-c2cnc(C)nc2[C@H]2CCCN(C(=O)c3ccccc3C(F)(F)F)C2)c1 14881918 GSEORQAOEQXREG-IBGZPJMESA-N 439.481 5.799 0 50 IKAA O=C(Nc1cccc(C(F)(F)F)c1)Oc1ccc(-c2ccc(Br)cc2)cc1 25580710 PDNXLLDXMJPQCY-UHFFFAOYSA-N 436.227 6.746 0 50 IKAA COc1ccc(-n2c(-c3ccc(Br)cc3)cs/c2=N\C2=NCCC2)cc1 25586242 GURNRJHSDXPHHN-ATJXCDBQSA-N 428.355 5.070 0 50 IKAA Fc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3C2CCCCC2)cc1 36372815 WYFMNELGVJKICS-IFMALSPDSA-N 429.333 6.038 0 50 IKAA CC(C)n1nc(C(=O)N(Cc2cccs2)c2ccc(F)cc2F)c2ccccc2c1=O 170642776 KPMLUDCTRIKUNV-UHFFFAOYSA-N 439.487 5.164 0 50 IKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CCC(C)C)[C@@H](c3ccc(O)cc3)C2=C1O 409415520 NIGNWXPHQOVZGY-HSZRJFAPSA-N 429.520 5.243 0 50 IKAA O=C(c1ccc(Cl)cc1)N(Cc1ccc(OCc2ccccc2F)cc1)c1ccccn1 1857799358 YEVSGYBOBDLUQH-UHFFFAOYSA-N 446.909 6.300 0 50 IKAA COc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=O)COc1ccc(Cl)cc1C 1065313 DPNYOQMGWATPFG-UHFFFAOYSA-N 449.890 5.448 0 50 IKAA O=C(Nc1nnc(Cc2ccc(Cl)cc2)s1)C1c2ccccc2Oc2ccccc21 1140572 KRHDBJIJVAWNMM-UHFFFAOYSA-N 433.920 5.659 0 50 IKAA CCc1ccc(NC(=O)CSc2nnc(Nc3ccccc3)n2-c2ccccc2)cc1 1158824 BZQOVZJKFKMDLJ-UHFFFAOYSA-N 429.549 5.304 0 50 IKAA Cc1ccc2nc(-c3ccc(NC(=O)CCCOc4ccc(Cl)cc4)cc3)sc2c1 1773695 QSPSZUDIFCUHGM-UHFFFAOYSA-N 436.964 6.723 0 50 IKAA O=C(Nc1ccc2oc(-c3ccccc3Br)nc2c1)c1cccc2ccccc12 2055686 XLOPDVKAVMAQQK-UHFFFAOYSA-N 443.300 6.663 0 50 IKAA CC1=C[C@H](c2cnc(-c3ccccc3)c(C)c2)CN(C(=O)c2ccccc2)[C@H]1c1ccccc1 2070169 MVBXUYKCAZPUFX-MFMCTBQISA-N 444.578 6.984 0 50 IKAA CN(C(=O)c1ccc(Cl)cc1Cl)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 2819917 YZYAPTMNHQOFKA-UHFFFAOYSA-N 446.174 5.582 0 50 IKAA CCOC(=O)c1cccc(NC(=O)c2cc(-c3cccnc3)nc3c(C)c(Cl)ccc23)c1 2867455 CHXYTYPDWVZFQH-UHFFFAOYSA-N 445.906 5.688 0 50 IKAA Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(C(F)(F)F)cc3)ccc2C)c1 2885276 NUHQAUKMQAIMJM-UHFFFAOYSA-N 448.466 5.375 0 50 IKAA Cc1ccccc1N[C@H]1C[C@@H](C)N(C(=O)c2ccc(Br)cc2)c2c(C)cccc21 2922570 MHJVEHNFEZGYDV-JPYJTQIMSA-N 449.392 6.658 0 50 IKAA C[C@H]1CCc2c(sc(NC(=O)c3ccccc3F)c2C(=O)N[C@H](C)c2ccccc2)C1 2974532 YRIKZZWYEPYQQT-JKSUJKDBSA-N 436.552 5.755 0 50 IKAA C[C@@H]1CN(C(=O)c2ccc(Cl)c(Cl)c2)CCN1C(=O)c1ccc(Cl)c(Cl)c1 2982134 LEDNUPUSYGOLGW-LLVKDONJSA-N 446.161 5.287 0 50 IKAA COc1cc(NC(=O)c2cc(-c3cccnc3)nc3ccc(C)cc23)c(OC)cc1Cl 6456017 RJDYVEWTUAJEPU-UHFFFAOYSA-N 433.895 5.528 0 50 IKAA O=S(=O)(c1ccc(Cl)cc1)c1nc(-c2ccccc2F)oc1NCc1ccccc1 8590066 LUCBLAAMDMJATQ-UHFFFAOYSA-N 442.899 5.579 0 50 IKAA O=C(Nc1ccnn1C1CCN(Cc2cccc(-c3ccco3)c2)CC1)c1cccc(F)c1 11769556 NIYWPTURUUSOKG-UHFFFAOYSA-N 444.510 5.372 0 50 IKAA COc1ccc(C(=O)N(C)C[C@@H]2CCCN(CCc3cccc(C(F)(F)F)c3)C2)cc1C 12586641 WXGKIFDVAHFHLP-FQEVSTJZSA-N 448.529 5.049 0 50 IKAA c1coc(CN2CCOc3c(cc(-c4nc5ccccc5s4)cc3O[C@@H]3CCOC3)C2)c1 14966157 JAHAYPBVZAWTQZ-HXUWFJFHSA-N 448.544 5.119 0 50 IKAA O=C(O)c1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1 15770209 RWIXLXQLXKUAIK-UHFFFAOYSA-O 428.511 6.663 0 50 IKAA CC(C)=CCC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C 31393415 NLHQJXWYMZLQJY-MGAKAFMUSA-N 444.744 7.530 0 50 IKAA CC(C)[Si](C(C)C)(C(C)C)n1ccc2cc(Cl)c(I)nc21 169794268 MJKXPRNUKVRSIS-UHFFFAOYSA-N 434.825 6.318 0 50 IKAA in-vitro COC(=O)CN1C(c2cccc(Cl)c2)=Nc2cc(Cl)ccc2[C@@H]1c1ccccc1 225506666 WRSMDSCXWRRHGS-QFIPXVFZSA-N 425.315 5.650 0 50 IKAA O=C(Nc1cc(Cl)cc(Cl)c1)N1CCSC[C@H]1c1cccc(C(F)(F)F)c1 1875305361 BETUUHDPTIXGGN-INIZCTEOSA-N 435.298 6.334 0 50 IKAA COc1ccccc1-c1c(C)oc2cc(OCC(=O)c3ccc(Cl)cc3)ccc2c1=O 728062 SPSOGNIKLKBJFF-UHFFFAOYSA-N 434.875 5.692 0 50 IKAA biogenic O=C(COc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1)Nc1ccccc1C(F)(F)F 941391 GSLREOQVDGDESH-UHFFFAOYSA-N 448.828 5.629 0 50 IKAA Cc1cc(C(F)(F)F)n(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)n1 1425508 KJDNGNLEHHOMAA-UHFFFAOYSA-N 428.336 5.862 0 50 IKAA CCCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCC(=O)c1ccc2ccccc2c1 1902743 JWIPQZWYZHAXOQ-UHFFFAOYSA-N 448.518 6.827 0 50 IKAA CCCCNC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Cl)c(Cl)c1)N2 2088324 GXUCNLACTMFVFU-HIFRSBDPSA-N 435.277 5.380 0 50 IKAA CCOc1ccc(S(=O)(=O)NCCc2c(C)[nH]c3c(Cl)cccc23)c2ccccc12 2472588 DXECXDMHNPFRQI-UHFFFAOYSA-N 442.968 5.203 0 50 IKAA COC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)COc1ccc(C)c(C)c1 2789200 RMAIVIBXSFRBQR-UHFFFAOYSA-N 429.925 5.489 0 50 IKAA CCCSc1nnc2c(n1)O[C@H](/C=C/c1ccco1)Nc1ccc(Br)cc1-2 2977291 DAARFNWXKXOVTH-IQIBNGDESA-N 445.342 5.240 0 50 IKAA Cc1ccc(C2=N/C(=C/c3ccc(OC(=O)c4cccc5ccccc45)cc3)C(=O)O2)cc1 2984404 DRRDZDAGEJBZIJ-KOEQRZSOSA-N 433.463 5.712 0 50 IKAA CCCCOC(=O)c1ccc(NC(=O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)cc1 6142034 NKZOYENOQYQDDG-UHFFFAOYSA-N 439.596 6.375 0 50 IKAA CCn1ncc(CN2CCC(C(=O)Nc3cccc(-c4cc5ccccc5[nH]4)c3)CC2)c1C 12589584 XNZBAPOADOTZKS-UHFFFAOYSA-N 441.579 5.210 0 50 IKAA COc1ccc(NC(=O)CC[C@H]2CCCN(Cc3ccccc3C(F)(F)F)C2)c(C)c1 15065435 OPMFLCWEVKCZAK-GOSISDBHSA-N 434.502 5.653 0 50 IKAA C[C@@H]1[C@H](c2ccc(Cl)cc2)N[C@@H](c2ccc(Cl)cc2)[C@@H](C)C1(O)Cc1ccccc1 15800052 NATCMOXDTBVZOU-BRUHTKEMSA-N 440.414 6.625 0 50 IKAA Cc1ccc(-c2nnc(-c3ccc(NC(=O)COc4ccc(C(C)C)cc4)cc3)o2)cc1 16425969 CVNWIXMHOAKDEB-UHFFFAOYSA-N 427.504 5.853 0 50 IKAA Cc1ccc(NC(=O)Nc2nnc(-c3ccccc3SCc3ccccc3)s2)cc1 17046028 TTWZFRPHIMETMU-UHFFFAOYSA-N 432.574 6.450 0 50 IKAA CCN(CC)C(=O)[C@@H]1CCCN(Cc2cc3oc(C)c(-c4ccccc4)c3cc2OC)C1 22077678 GTLYIXATMVSPGU-OAQYLSRUSA-N 434.580 5.497 0 50 IKAA COc1ccc([C@]23Oc4ccccc4[C@H](c4ccc(F)cc4)[C@H]2C3(Cl)Cl)cc1OC 252430777 JNOOFDPCFXLRJZ-ZRBLBEILSA-N 445.317 6.066 0 50 IKAA O=C1c2cc3c(cc2[C@@H]2C[C@@H](OCc4ccccc4)C=C[C@@H]2N1Cc1ccccc1)OCO3 252494180 NNEHPIVKHTYVNA-RSEQLOHWSA-N 439.511 5.069 0 50 IKAA COc1ccc(-c2csc(C3=C(O)CN(CCc4c[nH]c5ccccc45)C3=N)n2)cc1 252533038 FTSGHQYQFWHJCL-UHFFFAOYSA-N 430.533 5.105 0 50 IKAA CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[P@](=O)(NC(C)(C)C)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C 263621500 BMFRSUUPDIARMS-XXDOOQNXSA-N 429.626 7.437 0 50 IKAA Cc1c(-c2ccccc2)c(=O)oc2cc(OCC(=O)Nc3ccc(C(C)(C)C)cc3)ccc12 1871445627 ZQEDWWHLWZCWIO-UHFFFAOYSA-N 441.527 6.083 0 50 IKAA O=C(Nc1cccc(-c2ccc(O)nn2)c1)c1ccc(-c2ccc(C(F)(F)F)cc2)o1 2325746766 NTYBVYQDAPOUSY-UHFFFAOYSA-N 425.366 5.380 0 50 IKAA Cc1ccc(CSc2nnc3c(n2)O[C@@H](/C=C/c2ccco2)Nc2ccccc2-3)cc1 684030 VEGZMQWHTKOCLM-IWGBCORSSA-N 428.517 5.576 0 50 IKAA S=C(Nc1ccccc1)N1CCn2c3c(c4cc(C5CCCCC5)ccc42)CCC[C@@H]31 846755 BOPWUPRJDPCGLA-VWLOTQADSA-N 429.633 6.779 0 50 IKAA biogenic Cc1ccc(-c2csc3ncn(CC(=O)Nc4ccc(F)c(Cl)c4)c(=O)c23)cc1C 941411 RRDAYMQKIHCFDF-UHFFFAOYSA-N 441.915 5.173 0 50 IKAA Cc1ccc(CN(c2ccc(C(=O)Nc3cc(Cl)ccc3C)cc2)S(C)(=O)=O)cc1 1152681 DHDMNPMKFIVZQD-UHFFFAOYSA-N 442.968 5.175 0 50 IKAA Cc1cc(C)c2oc(-c3cccc(NC(=S)NC(=O)Cc4ccccc4)c3C)nc2c1 1179729 BXBIVLATLYBQDZ-UHFFFAOYSA-N 429.545 5.476 0 50 IKAA CCOC(=O)c1c(-c2ccc(Cl)cc2Cl)csc1NC(=O)c1cc(C)oc1C 2108771 VJFWIMYYRAUEHI-UHFFFAOYSA-N 438.332 6.361 0 50 IKAA CCn1c(SCC(=O)c2ccc(Br)cc2)nnc1[C@H](C)Oc1ccccc1 2841205 XWGBVRABBRGMRG-AWEZNQCLSA-N 446.370 5.176 0 50 IKAA CC(C)Oc1cccc(C(=O)Nc2ccc(I)cc2C(F)(F)F)c1 2849674 CVWUUYXLCVCTGI-UHFFFAOYSA-N 449.210 5.350 0 50 IKAA O=C(N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1)C12CC3CC(CC(C3)C1)C2 4948073 ZBAISJFDTLMJLJ-UHFFFAOYSA-N 429.604 5.378 0 50 IKAA CCCOc1cc(OCCC)cc(C(=O)Nc2cccc(-c3nc4ncccc4o3)c2)c1 6352004 XXKOHBUGKOGRBM-UHFFFAOYSA-N 431.492 5.720 0 50 IKAA CCCSc1ncc(Cl)c(C(=O)N(Cc2ccc(Cl)cc2)Cc2ccco2)n1 8612121 PLXABFCLCUCJCM-UHFFFAOYSA-N 436.364 5.721 0 50 IKAA CCOc1ccc([C@H]2Nc3ccccc3C(c3ccccc3)(c3ccccc3)O2)cc1OC 8846724 MFPPOWAYQGVVNC-NDEPHWFRSA-N 437.539 6.527 0 50 IKAA Cc1nc(C(=O)N2CCC(n3c(C4CCC4)nc4cc(C(F)(F)F)ccc43)CC2)cs1 12243967 VBVLGOIUYQMEAN-UHFFFAOYSA-N 448.514 5.565 0 50 IKAA O=C(O)[C@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)CC[C@H]1c1ccccc1 14632599 OYQJCYXNLDUARS-CYFREDJKSA-N 427.500 5.126 0 50 IKAA in-vitro CC1(C)C[C@@H](CN2CCC(CCC(=O)N3CCC(Cc4ccccc4)CC3)CC2)CCO1 14976854 ARHCIHUSZVDDPX-SANMLTNESA-N 440.672 5.165 0 50 IKAA CN(Cc1ccccc1)C(=O)c1nc2ccccn2c1CN1CCC[C@@H]1c1ccc(F)cc1 15072304 SDHFESDREQRGMW-HSZRJFAPSA-N 442.538 5.083 0 50 IKAA COCO[C@H]1C=C([C@]2(O)C[C@H]3CC[C@@]2(/C=C/Oc2ccc(OC)cc2)C3(C)C)CCC1 104306019 SUCXDHDAXGASGW-UWUKUVGFSA-N 428.569 5.245 0 50 IKAA O=C(O)CCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1 116208728 SONIYNNDYGIJDZ-UHFFFAOYSA-O 447.579 6.576 0 50 IKAA O=C(O)c1cc(Cl)cc2c1N[C@H](c1ccc(OC(F)(F)F)cc1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]21 247410373 PGWVIXVBAURRHU-OHUKFJGISA-N 437.845 6.233 0 50 IKAA COc1ccc([C@@H](C(C)C)N2CC(O)=C(c3nc(-c4ccccc4)cs3)C2=N)cc1OC 252571832 YOKWQFVGOWWNSM-HSZRJFAPSA-N 449.576 5.787 0 50 IKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(N5CCCC5)=CC[C@]4(C)[C@@H]3CC[C@@]12C 253609443 RGRNUVRIJBGXEL-NDZVKTAVSA-N 439.772 8.697 0 50 IKAA Cc1ccc(C)c(COc2cc(O)c3c(c2)C=CCCCC(=O)CCC[C@H](C)OC3=O)c1 254823896 BQNOZWXAYRTLFO-FQEVSTJZSA-N 436.548 6.070 0 50 IKAA biogenic CCOC(=O)Nc1sc(NC(=O)[C@H]2C[C@H]2c2cccs2)nc1-c1ccc(C)cc1 1857798806 BGTNOWHMCRAMGC-CABCVRRESA-N 427.551 5.491 0 50 IKAA CC[C@H](Cc1ccccc1)S(=O)(=O)N[C@@H](c1ccc(C)cc1)c1ccccc1Cl 1875342977 BNRRBVDFNVAYMH-QPPBQGQZSA-N 427.997 5.679 0 50 IKAA O=C(Nc1cccc2c(NC(=O)[C@@H]3C[C@@H]3c3ccccc3)cccc12)[C@H]1C[C@@H]1c1ccccc1 753751 PNVFCFVHVYRXRA-POTDNYQPSA-N 446.550 6.324 0 50 IKAA COc1ccc(C(=O)Nc2cccc(C(=O)OCc3ccc(Br)cc3)c2)cc1 1129702 NMXJEDGRBZZRGY-UHFFFAOYSA-N 440.293 5.067 0 50 IKAA COc1cc(NC(=O)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cccc(C)c1 1229522 BEIMLNZNQXARID-UHFFFAOYSA-N 429.303 5.815 0 50 IKAA CCc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(C)cc4)c3)nc2c1 2306659 RYTFKFCDUDCDLD-UHFFFAOYSA-N 429.545 5.801 0 50 IKAA COc1ccc(Cn2c(SC)nc3c(c2=O)C2(CCCCC2)Cc2ccccc2-3)cc1 2346769 WDPUONYIHSRQHN-UHFFFAOYSA-N 432.589 5.447 0 50 IKAA COc1ccc(-c2nnc(SCc3c(F)cccc3F)n2-c2ccc(Cl)cc2)cc1 2369741 PFDYMEFFOWKUOK-UHFFFAOYSA-N 443.906 6.167 0 50 IKAA COc1cccc(NC(=O)c2cc(-c3cccc(Br)c3)nc3ccccc23)c1 2737787 VHMOUHDICLBSGI-UHFFFAOYSA-N 433.305 5.925 0 50 IKAA CC[C@H]1CCc2c(sc3ncn4nc([C@@H](C)Cn5nc(C(F)(F)F)cc5C)nc4c23)C1 2789992 BVUZSBSAIMTGHV-AAEUAGOBSA-N 448.518 5.181 0 50 IKAA Cc1cc(Cl)ccc1OCc1ccc(-c2nc3c4c5c(sc4ncn3n2)CCC5)o1 2790892 FVFNTHBWLOLDBZ-UHFFFAOYSA-N 436.924 5.629 0 50 IKAA COc1ccc(C2=N/C(=C/c3ccc(OCc4ccccc4Cl)c(OC)c3)C(=O)O2)cc1 2819514 SBWOQBLSWYPJCJ-FYJGNVAPSA-N 449.890 5.281 0 50 IKAA Cc1cc(Br)cc(C)c1NC(=O)c1sc2cc(Cl)ccc2c1Cl 2861682 LOWBCTBOTRLBKT-UHFFFAOYSA-N 429.166 6.840 0 50 IKAA CCOc1cc(CN[C@@H](C)c2ccccc2)cc(I)c1OC(C)C 2863713 YQOQQCJSJXOSBT-HNNXBMFYSA-N 439.337 5.328 0 50 IKAA Cc1cc2nc(-c3ccc(NC(=O)c4sc5ccccc5c4Cl)cc3)oc2cc1C 2970503 MVCYSXVUZHEGKS-UHFFFAOYSA-N 432.932 7.232 0 50 IKAA Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc(C)cc2)cc1 8426627 PWFIAWWOPTVDMU-UPVQGACJSA-N 433.349 6.308 0 50 IKAA COC(=O)c1c(NC(=O)c2ccoc2)c2cc(N[C@H](C)CC(C)C)cnc2n1CC(C)C 14537133 SQGCPJREOLVPAE-MRXNPFEDSA-N 440.544 5.171 0 50 IKAA O=C(CCCCc1ccccc1)Nc1ccc(N2CCC(NCC(F)(F)F)CC2)cc1 55053697 WTOYVFDZYKMSCU-UHFFFAOYSA-N 433.518 5.159 0 50 IKAA O=C(Nc1ccccc1-c1ccccc1NC(=O)C1[C@@H]2CCCC[C@@H]12)C1[C@@H]2CCCC[C@@H]12 299872809 NFRHIRNXQIYSJS-GXRSIYKFSA-N 428.576 6.103 0 50 IKAA Cc1cc(NC(=O)c2ccccc2Cl)ccc1N1C(=O)c2ccc(Cl)cc2C1=O 629909 UNIYBAYGROMINX-UHFFFAOYSA-N 425.271 5.355 0 50 IKAA CN(Cc1ccccc1)C(=O)c1cc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1 848723 XJLYBLKGIQKCQG-UHFFFAOYSA-N 444.844 5.341 0 50 IKAA COc1ccc(NC(=O)[C@@H](C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c(C)c1 901198 CEVACBFGWWMVJA-CQSZACIVSA-N 447.482 5.599 0 50 IKAA CCOC(=O)C1=C(NC(=O)c2ccco2)Oc2ccc3ccccc3c2[C@H]1c1ccccc1 939936 IZEHNYOWGMVBQM-JOCHJYFZSA-N 439.467 5.162 0 50 IKAA CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)/C=C/c1ccc(OC)c(OC)c1 953144 OAXUARBIMLUDHS-ACCUITESSA-N 437.517 5.261 0 50 IKAA C[C@H](C(=O)Nc1ccc(Oc2ccc(C(C)(C)C)cc2)cc1)N1C(=O)c2ccccc2C1=O 991751 RXTPLTYKRYCGMZ-QGZVFWFLSA-N 442.515 5.400 0 50 IKAA CC(C)c1ccc(NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2C)cc1 1122210 ZPHRMIGOVWHJMZ-UHFFFAOYSA-N 445.386 5.099 0 50 IKAA COc1ccc(-n2c(SCc3nc4ccccc4s3)nnc2-c2cccnc2)cc1 1122649 IHOJXDRMOOSKES-UHFFFAOYSA-N 431.546 5.240 0 50 IKAA CCOc1ccccc1NC(=O)CSc1nnc(Nc2ccccc2)n1-c1ccccc1 1124112 HMUNLCBFHIJTPI-UHFFFAOYSA-N 445.548 5.140 0 50 IKAA O=C(NC(=S)Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1)c1cc2ccccc2o1 1177931 HSFGDHZMHNADHJ-UHFFFAOYSA-N 448.891 5.416 0 50 IKAA CC(C)(C)c1ccc(C(=O)N[C@H](Nc2cccc(Cl)c2)C(Cl)(Cl)Cl)cc1 2054647 YHNLLTZQCLXLCZ-KRWDZBQOSA-N 434.194 6.176 0 50 IKAA Cc1ccc(C)c(-n2c(S)nnc2COc2ccc3cc(Br)ccc3c2)c1 2791563 WMXNWJVMSQWIJF-UHFFFAOYSA-N 440.366 5.668 0 50 IKAA CCCn1c(CCc2ccccc2)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 2843048 MMYZZHRFPOVBTK-UHFFFAOYSA-N 448.514 5.223 0 50 IKAA COc1ccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2cccc(Cl)c2)cc1 2917907 LMDQPAJOZJBVBM-BJKOFHAPSA-N 442.906 5.153 0 50 IKAA COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(Cl)cc4)nc3c2)cc1 2979444 RMHCLWCSDTYWBH-UHFFFAOYSA-N 437.908 5.284 0 50 IKAA CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)Nc2ccccc2Cl)cc1 2992882 OBDCMTZHXCMUFT-UHFFFAOYSA-N 449.359 5.212 0 50 IKAA COc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2ccccc2F)c1OC 11843755 LORVNFHDRBTOSA-XMMPIXPASA-N 430.479 5.112 0 50 IKAA CCCn1c(SCC(=O)N[C@H](C)c2ccccc2)nnc1-c1csc(C)c1CC 17096138 OCCGPFWPPZYASK-OAHLLOKOSA-N 428.627 5.257 0 50 IKAA O=C(c1ccc(Cl)cc1Cl)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19721002 GQSVKMYYHWBWKL-UHFFFAOYSA-N 425.359 5.541 0 50 IKAA COc1ccc(NC(=O)Nc2c(C)nn(Cc3c(Cl)cccc3Cl)c2C)c(OC)c1 20294318 IQSKGLKDFVKRGQ-UHFFFAOYSA-N 449.338 5.516 0 50 IKAA COc1ccc(C2=NN3[C@H](c4ccc(Cl)c(F)c4)Oc4ccccc4[C@H]3C2)cc1OC 245257063 WCOMJRICIWCVNA-YKSBVNFPSA-N 438.886 5.739 0 50 IKAA CC[C@H](C)NC(=O)[C@@H]1C[C@H](C)N(Cc2nc(-c3ccc(Cl)cc3)no2)[C@@H]2CCCC[C@H]12 248264816 XLGCRVRNEPZDCK-BQDHWQRKSA-N 445.007 5.074 0 50 IKAA COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C 257347329 FDKJNVMJOZNFQP-MWYJHLPRSA-N 430.629 6.086 0 50 IKAA C[C@H](c1ccccc1Cl)N(C)C(=O)c1cccc(S(=O)(=O)Nc2ccccc2F)c1 498492982 HNHFJHTWNLRMJD-OAHLLOKOSA-N 446.931 5.113 0 50 IKAA C[C@@H](NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)c1ccc2c(c1)CC(=O)N2C 728256217 YJXOUAJYYIMRNR-OAHLLOKOSA-N 438.449 5.382 0 50 IKAA C[C@@H]1CC[C@H](n2cc([C@@H](NCc3cnc(O)c4ccccc34)C(F)(F)F)cn2)C[C@H]1C 2325875648 YRSGKZXSWOLUDX-BXYVBBHNSA-N 432.490 5.527 0 50 IKAA Cc1ccc(Oc2ccc(NC(=O)c3cc4c(C(F)(F)F)cc(C)nc4o3)cn2)cc1 2325876480 WRYNMWZIKGQIFG-UHFFFAOYSA-N 427.382 5.903 0 50 IKAA Cn1c(SCc2ccccc2)nnc1-c1cccc(NC(=O)/C=C/c2ccccc2)c1 680655 NZSFBODEHIVUPN-FOCLMDBBSA-N 426.545 5.426 0 50 IKAA Cc1cc(O)c(C2=Nc3ccccc3S[C@H](c3cccc(Br)c3)C2)c(=O)o1 875049 ALOQHKGXKJHYEQ-IBGZPJMESA-N 442.334 5.774 0 50 IKAA O=C(COc1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1)c1ccc(-c2ccccc2)cc1 1153132 MRTXQWLAWHUFNO-PLQXJYEYSA-N 437.495 5.071 0 50 IKAA CC(C(=O)Nc1ccccc1-c1nc2ccccc2s1)(c1ccccc1)c1ccccc1 1847870 QUFKQGLJMTVOLA-UHFFFAOYSA-N 434.564 6.908 0 50 IKAA CC1(C)[C@]2(C)CC[C@@]1(C(=O)Nc1cccc(C(F)(F)F)c1)c1nc3ccccc3nc12 2666562 KXQIQCTYFATIJT-PKTZIBPZSA-N 425.454 5.616 0 50 IKAA COc1ccc2cc([C@@H](C)C(=O)OCC(=O)Nc3nc(-c4ccccc4)cs3)ccc2c1 2784376 AMGGCKCDGWHPGS-MRXNPFEDSA-N 446.528 5.257 0 50 IKAA CCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccccc4)ccc3Cl)nc2c1 2978941 BWXNBSVJEFCHQQ-UHFFFAOYSA-N 435.936 5.837 0 50 IKAA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cccc(Cl)c3)c2C(=O)N2CCCC2)C1 2991111 JLYZXDYYHMPRKC-MRXNPFEDSA-N 445.028 6.041 0 50 IKAA CCOC(=O)c1c(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)sc(C)c1-c1cc(C)ccc1C 3864237 ANEYESKHPUSPOS-DLBZAZTESA-N 441.549 5.123 0 50 IKAA CC(C)c1cccc(C(C)C)c1NC(=O)c1ccc(OCC(=O)NCc2ccccc2)cc1 4291132 XAQLLJSAIVFORV-UHFFFAOYSA-N 444.575 5.881 0 50 IKAA CCOC(=O)C1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(F)cc2)CC1 9531166 NKBVRQCMMLHKOR-UHFFFAOYSA-N 444.510 5.006 0 50 IKAA COc1ccc(-c2ccccc2NC(=O)[C@@H]2CCCN(Cc3ccc(F)c(F)c3)C2)cc1 11873132 MAYYLILRSYRNJK-HXUWFJFHSA-N 436.502 5.491 0 50 IKAA COc1ccc(C2=NN(c3cccc(Br)c3)[C@H](c3ccc(OC)cc3)C2)cc1 20248288 LXFWCRUGRNFFDJ-QHCPKHFHSA-N 437.337 5.822 0 50 IKAA COc1ccc(-c2nn(-c3ccccc3C)cc2CN2CCC[C@@H]2c2nonc2C)cc1F 20534698 VHMUNXQGAXKXJM-JOCHJYFZSA-N 447.514 5.024 0 50 IKAA CCCN(CCC)C(=S)SCC(=O)N1N=C(c2ccccc2)C[C@@H]1c1ccccc1 39959669 MYPJSZIUPJJYEV-JOCHJYFZSA-N 439.650 5.504 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC=C3[C@H]2CC[C@]2(C)[C@H]3CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C)C1 257357261 MXEWOTISHNVRHW-UKHYKZIJSA-N 440.712 7.982 0 50 IKAA CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)CC[C@H](C)C(C)C)[C@H]3CC[C@H]2C1 257359300 ZLILDNLHVMTMDV-LQHDKKCXSA-N 442.728 8.206 0 50 IKAA CCc1ccc([C@@H]2CCCCCN2CC(=O)N2c3ccccc3NC(=O)C23CCCC3)o1 1775996753 HCIUCASZGMFUCZ-QFIPXVFZSA-N 435.568 5.057 0 50 IKAA CC[C@H](Sc1nnc2c3ccccc3n(C)c2n1)C(=O)Nc1cccc2ccccc12 707256 AVFIXCLWHGQPEN-FQEVSTJZSA-N 427.533 5.179 0 50 IKAA CC(C)(C)c1ccc(C(=O)C[C@@]2(O)C(=O)N(CCc3ccccc3)c3ccccc32)cc1 990080 WURHLFVVSLUWOO-NDEPHWFRSA-N 427.544 5.034 0 50 IKAA CC(C)(C)[C@H]1C[C@H](C(F)(F)F)n2nc(C(=O)Nc3ccc(Cl)cc3Cl)cc2N1 1009263 XWUIZJGZCOWEFQ-ZIAGYGMSSA-N 435.277 5.776 0 50 IKAA Cc1cc(C)cc(NC(=O)c2ccccc2OCC(=O)c2ccc(Br)cc2)c1 1108232 BAUYVGROQSHGLF-UHFFFAOYSA-N 438.321 5.580 0 50 IKAA Cc1ccc(C(C)C)c(OCC(=O)Nc2cc(C)c(I)cc2C)c1 1118759 RWTZALVCJMAMMQ-UHFFFAOYSA-N 437.321 5.357 0 50 IKAA CC(C)OC(=O)c1cc(NC(=S)NC(=O)c2ccc3ccccc3c2)ccc1Cl 1123846 KFESODRVDUJQQW-UHFFFAOYSA-N 426.925 5.185 0 50 IKAA Cc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)c1oc2ccccc2c1C 1178064 SRNDPZPRWHYBMW-UHFFFAOYSA-N 441.512 5.985 0 50 IKAA O=c1c2ccccc2nc(SCc2cccc(F)c2)n1-c1ccc(Br)cc1 1902439 XZRKPSAKFDCTAB-UHFFFAOYSA-N 441.325 5.580 0 50 IKAA O=C(NC1C2CC3CC(C2)CC1C3)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 2778725 ONXQGTIPAKARHR-UHFFFAOYSA-N 446.498 5.031 0 50 IKAA CCCCCCC(=O)N[C@@H](NC(=S)Nc1cccc(Cl)c1)C(Cl)(Cl)Cl 2905398 RVGNNKXBYYXPGA-AWEZNQCLSA-N 445.243 5.409 0 50 IKAA Cc1cc(C)c2oc(-c3ccc(NC(=S)NC(=O)c4ccccc4Cl)cc3)nc2c1 2978523 MJBUFAOLJUCSBP-UHFFFAOYSA-N 435.936 5.892 0 50 IKAA O=C(CCc1ccc(-c2ccc(Br)cc2)o1)Nc1cccc(Br)c1 4542714 XIRRLHXVRPARCB-UHFFFAOYSA-N 449.142 6.043 0 50 IKAA COc1cccc([C@H]2CCCCN2Cc2nc(Cc3cccc(C(F)(F)F)c3)no2)c1 12465576 WWPHNDFOQLLFME-HXUWFJFHSA-N 431.458 5.415 0 50 IKAA O=C(OCC1c2ccccc2-c2ccccc21)N1CCC[C@@](Cc2ccccc2)(C(=O)O)C1 96308762 MPPGEVRAOIMFQJ-NDEPHWFRSA-N 441.527 5.345 0 50 IKAA CC(=O)c1c(C)cc(C)c(C[S@@](=O)Cc2csc(-c3ccc4c(c3)OCO4)n2)c1C 170621974 QQPQCJZJRLSHRJ-PMERELPUSA-N 441.574 5.116 0 50 IKAA CC1=C[C@H](C)[C@@]2(COC(=O)Nc3ccccc3)CO[C@@H](c3ccc4c(c3)OCO4)[C@H]1[C@H]2C 252427586 HXADOUZMDIXEOH-PXQIFEOCSA-N 435.520 5.570 0 50 IKAA Cc1cc(-c2cc3ccnc(NCc4ccc(-c5ccnc(O)c5)c(F)c4)c3cn2)ccn1 253496161 NKBIJHVPTGVEEL-UHFFFAOYSA-N 437.478 5.519 0 50 IKAA COc1ccccc1-n1c(-c2ccccc2)cnc1SCc1nnc(-c2ccccc2)o1 1875254783 LCIRCFNJQASVGF-UHFFFAOYSA-N 440.528 5.890 0 50 IKAA CCc1ccc2ccccc2c1CN1CCCc2cccc(NC(=O)Nc3cccc(C)c3)c21 1875318531 QZKVOMAZUKMZTP-UHFFFAOYSA-N 449.598 7.307 0 50 IKAA C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)N[C@@H](c1cccc(F)c1)C1CCCC1 1875351938 NZOTZVDAOUKGAQ-CCLHPLFOSA-N 430.567 6.654 0 50 IKAA Cc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(Cl)c3)nnc2-c2ccncc2)cc1 897279 KLPOUIZVRXHFAA-UHFFFAOYSA-N 449.967 5.330 0 50 IKAA O=C(Nc1ccc2oc(-c3ccncc3)nc2c1)c1sc2cc(Cl)ccc2c1Cl 1079624 VDYXVLZNDVNLMD-UHFFFAOYSA-N 440.311 6.664 0 50 IKAA CC(C)Oc1ccc(CSc2nc(N)c3c4c(sc3n2)CSC(C)(C)C4)cc1 1819333 PJMHNGUKTYYVTH-UHFFFAOYSA-N 431.652 5.921 0 50 IKAA Cc1ccc(C(=O)COC(=O)c2c(C)c(-c3ccc(C)cc3)nc3ccc(Cl)cc23)cc1 2079499 RATOSXHVTJSBNT-UHFFFAOYSA-N 443.930 6.520 0 50 IKAA O=C(Nc1ccc(Br)cc1C(F)(F)F)Oc1ccc(Br)cc1 2167806 YZBAZLQCMFLKMS-UHFFFAOYSA-N 439.025 5.841 0 50 IKAA O=C(Nc1nnc(-c2ccc(Cl)cc2Cl)s1)Nc1ccc(Cl)cc1Cl 2351135 HPOYNRGAFQGODG-UHFFFAOYSA-N 434.135 6.463 0 50 IKAA CCc1nn(-c2ccccc2)c2nc(-c3ccccc3O)c3cc(OC)c(OC)cc3c12 2878800 KUHGRYQUQHCWOL-UHFFFAOYSA-N 425.488 5.526 0 50 IKAA Cc1cc(C)c2oc(-c3cccc(NC(=S)NC(=O)c4ccc(Cl)cc4)c3C)nc2c1 2957139 OOTAULFNLLWFNU-UHFFFAOYSA-N 449.963 6.200 0 50 IKAA CCCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccc(C)cc4o3)cc2)cc1 2985459 XOQONWRYWUPLIS-UHFFFAOYSA-N 445.544 5.719 0 50 IKAA O=C(Nc1ccc(F)cc1F)c1cnn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc12 3002602 XXMCUEFHMNCGPJ-UHFFFAOYSA-N 436.315 5.085 0 50 IKAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)N1CCCc2cc(C)ccc21 5948066 GCQRWUHMFMRMBL-UHFFFAOYSA-N 436.602 6.050 0 50 IKAA CCOc1ccccc1-c1cc(C(=O)NC2C3CC4CC(C3)CC2C4)c2ccccc2n1 6845819 TZEAPDVQUAPBIA-UHFFFAOYSA-N 426.560 5.855 0 50 IKAA O=C(c1ccc(Cl)cc1)[C@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3cccs3)=NN12 8426632 JTOHHIUGYCNVHE-DYESRHJHSA-N 429.328 5.807 0 50 IKAA COc1ccc2[nH]c(C(=O)N3CCC[C@H](C(=O)c4cccc(OC(C)C)c4)C3)c(C)c2c1 11771894 YHUIMXMPMFODAE-IBGZPJMESA-N 434.536 5.007 0 50 IKAA CCC[C@@H](NC(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1)c1ccccc1 12449327 HFOWIUSLNQGQQU-HHHXNRCGSA-N 443.591 5.396 0 50 IKAA O=C(O)c1ccc(-c2ccc(/C=C3\SC(=O)N(c4ccc(Cl)cc4)C3=O)o2)cc1 16429433 LFURLKLYMADWAL-WQRHYEAKSA-N 425.849 5.539 0 50 IKAA CCn1cc(-c2cc(C(F)(F)F)c3c(C4CC4)nn(-c4ccc(OC)cc4)c3n2)cn1 20615469 CRAJSGYZFUQJBK-UHFFFAOYSA-N 427.430 5.209 0 50 IKAA CC(=O)c1cccc(NC(=O)c2cc3c(C(F)(F)F)nn(-c4ccccc4)c3s2)c1 20616252 COQYUFNSRKFEFD-UHFFFAOYSA-N 429.423 5.561 0 50 IKAA CCN1c2ccccc2N[C@@H]2[C@@H]1N(C(=O)c1ccccc1)C(=O)N2c1ccc(Cl)cc1 23634657 ILLNJKRBIAMVEB-VXKWHMMOSA-N 432.911 5.027 0 50 IKAA O=C(Nc1ccc2c(c1)OCO2)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccccc1)N2 240936873 SFFFYCTUXNFFJU-YTNBGDRUSA-N 438.527 5.964 0 50 IKAA C[C@H]1CC[C@@H](C)N1[C@H]1CCCN(c2nc(-c3cccnc3)nc3sc4c(c23)CCC4)C1 248063137 DIMMTJPZPIAQTM-SCTDSRPQSA-N 433.625 5.084 0 50 IKAA O=C(Nc1cc(Br)cnc1OCC(F)(F)F)c1ccc(C(F)(F)F)cc1 303618880 WRAMPMVRGSJVLS-UHFFFAOYSA-N 443.141 5.056 0 50 IKAA CCCSc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2ccc(F)cc2)cc1 822996052 YTYRRJXHNIVVSO-UHFFFAOYSA-N 445.563 6.111 0 50 IKAA CCOc1cc([C@@H]2CC(=O)Nc3c2ccc2ccccc32)cc(Br)c1OC 812925 ZCFQUXYQGATNJI-KRWDZBQOSA-N 426.310 5.484 0 50 IKAA Cc1cc(OCC(=O)Nc2cc3nn(-c4ccccc4)nc3cc2Cl)ccc1Cl 1115134 FGMNGIAMODPQKB-UHFFFAOYSA-N 427.291 5.053 0 50 IKAA COc1cc(C(=O)Nc2ccc(Br)cc2)ccc1OCc1ccc(Cl)cc1 1170140 GGQLCIVHSDNVAF-UHFFFAOYSA-N 446.728 5.942 0 50 IKAA Cc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4s3)c2C)cc1C 2052334 NQXVSUGAIPOQLV-UHFFFAOYSA-N 431.586 6.015 0 50 IKAA O=C(Nc1ccc(Br)cc1Cl)c1cnn2c(C(F)F)cc(C3CC3)nc12 2781501 AJRWMRJYQNXQOD-UHFFFAOYSA-N 441.663 5.213 0 50 IKAA C[C@H](c1ccccc1)N(CC[C@@H](c1ccccc1)[C@H]1CCOC(C)(C)C1)C(=O)c1ccco1 12383796 XQPMDJXRXKQOOF-RZFJZAQRSA-N 445.603 6.862 0 50 IKAA COc1ccc(N2C(=O)/C(=C\Nc3ccc(Br)cc3)c3ccccc3C2=O)cc1 16677505 UFSWXORZKDTZMS-STZFKDTASA-N 449.304 5.098 0 50 IKAA COC(=O)c1c(NC(=S)Nc2cc(Cl)c(O)c(Cl)c2)sc2c1CC[C@@H](C)C2 19643123 QDENIHUSCMRESY-MRVPVSSYSA-N 445.393 5.481 0 50 IKAA CCCC[C@@H](CC)C(=O)O[Sn](CCCC)(CCCC)CCCC 169807938 NJBLMKDJCMZEJZ-GITXNKFESA-M 433.265 7.092 0 50 IKAA Cc1ccc(-c2noc([C@H](C)Nc3ccc(Oc4ccc(Cl)nn4)cc3)n2)cc1F 170626493 YKMYTBGCVQNPFR-ZDUSSCGKSA-N 425.851 5.593 0 50 IKAA CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2C[C@H]2C(=O)NCc2ccco2)cc1F 1775965225 OSKJJIHULLYCPQ-LEWJYISDSA-N 445.494 5.090 0 50 IKAA Cc1cc(C)cc(OCCn2c([C@H]3CCCN3C(=O)c3ccco3)nc3ccccc32)c1 1857525820 DPQGXEWCKBPLHH-HSZRJFAPSA-N 429.520 5.302 0 50 IKAA Fc1cccc(-n2nc(Cc3c(Cl)cccc3Cl)nc2[C@H]2CCn3ccnc3C2)c1 1875349292 SREDSSSSMXLTGQ-AWEZNQCLSA-N 442.325 5.231 0 50 IKAA COc1ccc(Cl)cc1C(=O)Nc1ccccc1NC(=O)c1cc(Cl)ccc1OC 1112755 NAMLCWROXGLFGP-UHFFFAOYSA-N 445.302 5.515 0 50 IKAA Cc1cccc(NC[C@H](O)Cn2c(-c3ccccc3)c(-c3ccccc3)c3cc(C)ccc32)c1 2059370 OZVOSKXDYGWQBI-MHZLTWQESA-N 446.594 7.065 0 50 IKAA Cc1cc(C(F)(F)F)nn1Cc1nc2c3c4c(sc3ncn2n1)C[C@@H](C(C)(C)C)CC4 2787562 XIQNTRFFPNOFKZ-LBPRGKRZSA-N 448.518 5.062 0 50 IKAA CC[C@@H](C)c1ccc([C@H](C)NC(=O)c2cc(Br)ccc2OC(F)F)cc1 2792703 UCXWNIQRFDBPPI-OLZOCXBDSA-N 426.301 6.055 0 50 IKAA CCOC(=O)c1cc(Oc2ncnc3scc(-c4ccccc4)c23)cc(C(=O)OCC)c1 8432662 SQNFFLZBCKIIBP-UHFFFAOYSA-N 448.500 5.504 0 50 IKAA O=C(CCc1ccccn1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1c(F)cccc1Cl 11821963 ZFICPOAHLCOIGN-VWLOTQADSA-N 433.914 5.462 0 50 IKAA O=C(c1ccco1)N(C1CC1)[C@@H](Cc1ccccc1)C1CCN(C[C@H]2CC=CCC2)CC1 11880526 TZRMJKPHAXTSKB-OZXSUGGESA-N 432.608 5.564 0 50 IKAA CC(=O)c1ccc(NC(=O)/C=C\c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1 12380127 YEJTVPQSFWSAED-WJDWOHSUSA-N 425.463 5.533 0 50 IKAA c1coc(CN2CCOc3c(cc(-c4csc5ccccc45)cc3O[C@@H]3CCOC3)C2)c1 14881513 YQCKDPTZBHSYKW-OAQYLSRUSA-N 447.556 5.724 0 50 IKAA COc1cc2cc(CN(C)Cc3ccsc3)c(=O)n(CC3CCCCC3)c2cc1OC 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2325851906 MFHUERVFKIGBEP-UHFFFAOYSA-N 434.517 5.052 0 50 IKAA COc1ccc(Cl)cc1NC(=O)Nc1cc(Br)ccc1Br 641839 OYXNQAFIZBAHHQ-UHFFFAOYSA-N 434.515 5.518 0 50 IKAA CCCCOc1ccccc1NC(=O)C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O 1777750 METUHVZBHMZGJE-GOSISDBHSA-N 438.471 5.326 0 50 IKAA CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)c1ccc(OC(C)C)cc1 2101572 JYWNUAXTNSABKX-UHFFFAOYSA-N 439.533 5.640 0 50 IKAA O=C(Nc1nc(-c2ccc3ccccc3c2)cs1)c1cccc(Cn2cc(Cl)cn2)c1 2754406 CLKGNEFBXKASKM-UHFFFAOYSA-N 444.947 6.114 0 50 IKAA CCN(C(=O)Nc1ccccc1OC)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 2835511 ABJMDEWKYXRIGG-UHFFFAOYSA-N 436.352 5.066 0 50 IKAA Cc1cc(C)c2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccccc4Cl)c3)nc2c1 2982026 ZXWCMLDSXFQGDW-UHFFFAOYSA-N 449.963 6.200 0 50 IKAA Cc1cccc(OCCOc2ccc(Cl)cc2/C=C2\N=C(c3ccccc3)OC2=O)c1 2983947 KFNYCOLGSMCDCZ-JWGURIENSA-N 433.891 5.451 0 50 IKAA CCN(CC)c1ccc(NC(=O)CCCCC(=O)Nc2ccc(N(CC)CC)cc2)cc1 8457091 MXEXMLUQQJNCON-UHFFFAOYSA-N 438.616 5.517 0 50 IKAA O=C(Nc1ccccc1I)c1ccc(CSc2ccccc2)o1 8951759 DSOYVOZPUIGDPP-UHFFFAOYSA-N 435.286 5.429 0 50 IKAA COc1ccccc1N1C(=N)S/C(=C\c2ccc(OCc3ccccc3F)cc2)C1=O 12371762 ZCGSWVONWBMRJF-WJEPFGLZSA-N 434.492 5.469 0 50 IKAA COc1ccccc1-n1cc(CN[C@H](C)c2cnn(-c3cccc4ccccc34)c2C)cn1 12755401 IVWUJBDYMLUEGW-LJQANCHMSA-N 437.547 5.379 0 50 IKAA COCCN(Cc1cc2ccc(F)cc2nc1-c1ccc(C)cc1)C(=O)c1cccs1 15008660 WVNOULHCDZPGPQ-UHFFFAOYSA-N 434.536 5.700 0 50 IKAA COc1cccc(-c2nc(CN3CCC[C@@H](c4nc5ccccc5o4)C3)c(C)o2)c1OC 19791113 KBELUSAKLZVQFF-QGZVFWFLSA-N 433.508 5.188 0 50 IKAA COc1cc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2ccc(NC(C)=O)cc2)ccc1F 20600141 UDHNSFFOMMTFCY-MHZLTWQESA-N 443.522 5.422 0 50 IKAA FC(F)(F)c1cccc(-c2nc3n(n2)[C@@H](C(Cl)(Cl)Cl)Nc2ccccc2-3)c1 225403622 DYVOGVQVSMPMPV-HNNXBMFYSA-N 433.648 5.925 0 50 IKAA C1=C[C@@H]2[C@@H]3[C@@H]1[C@H]1[C@@H](Sc4ccccc4)C[C@@H]4[C@@H]5C[C@@H](Sc6ccccc6)[C@@H]2[C@H]5[C@H]3[C@H]14 257356894 KYDKKYBHLBUISE-MKZCXPRASA-N 428.666 6.888 0 50 IKAA CC1=C2C[C@@H](O)CC[C@]2(C)[C@@H]2CC[C@]3(C)[C@H]4[C@@H](C[C@@H]3[C@H]2C1)O[C@]1(CC[C@H](C)CO1)[C@@H]4C 257358047 RJQCTQMDJCNDGK-WAGKTQIOSA-N 428.657 6.104 0 50 IKAA Cc1c(C(=O)Nc2ccc(C(C)(C)C)cc2)cnn1-c1ncc(C(F)(F)F)cc1Cl 261494990 BAXLGCTZBATXGG-UHFFFAOYSA-N 436.865 5.798 0 50 IKAA CC1(C)[C@@H](C(=O)Nc2cc(-c3ccc(Br)cc3)no2)[C@@H]1C=C(Cl)Cl 1775976353 QOWKWMISKNSQNF-XHDPSFHLSA-N 430.129 5.634 0 50 IKAA COc1cccc([C@]2(C)CCN(C(=O)c3cc4c(C)nn(-c5ccc(F)cc5)c4s3)C2)c1 1776002994 PKEWMBQRBUSGAJ-RUZDIDTESA-N 449.551 5.347 0 50 IKAA Cc1cc(-c2cc(C(=O)Nc3cccc(Cn4ccnc4)c3)c3c(C)noc3n2)c(C)s1 1875255751 SYBPJENFYSCWIJ-UHFFFAOYSA-N 443.532 5.374 0 50 IKAA C[C@H](COc1ccc(C(C)(C)C)cc1)NC(=O)Nc1ccc(-n2ncc3ccccc32)cc1 1875327901 OZNMHLLPVYRDLR-LJQANCHMSA-N 442.563 5.912 0 50 IKAA Clc1ccc(Cn2nnnc2N2CCC[C@@H](CCCc3ccccc3)C2)cc1Cl 2325841508 XSWUEPFRTUMBTA-GOSISDBHSA-N 430.383 5.268 0 50 IKAA O=C(Cc1ccccc1)NCCc1nc2ccccc2n1Cc1ccc(Cl)cc1Cl 1128232 CAQDNTWYLYCSNJ-UHFFFAOYSA-N 438.358 5.293 0 50 IKAA Cc1onc(-c2ccccc2Cl)c1C(=O)NC(=S)Nc1cccc(C(F)(F)F)c1 1149991 YOVKGAVZBFYWRM-UHFFFAOYSA-N 439.846 5.449 0 50 IKAA Cc1ccc(NC(=O)CSc2nnc(SCc3ccc(Cl)cc3)s2)cc1C 1819057 GZSHRRLXCIZJSC-UHFFFAOYSA-N 436.027 5.831 0 50 IKAA O=C(Nc1nnc(-c2ccc(Cl)c(Cl)c2)s1)Nc1ccc(Cl)cc1Cl 2244535 WTSDDKHOAGUVMS-UHFFFAOYSA-N 434.135 6.463 0 50 IKAA C[C@H](NC(=O)c1ccccc1NC(=O)[C@@H](C)Sc1ccc(Cl)cc1)c1ccccc1 2838591 YYLOAVZAMJDMAI-DLBZAZTESA-N 438.980 5.950 0 50 IKAA CSc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(C)c(Cl)c2)cc1 3016951 ZVNYJXLZBOJFDN-JOCHJYFZSA-N 447.943 6.227 0 50 IKAA O=C(CSc1ncnc2scc(-c3ccc(Br)cc3)c12)c1ccccc1 4291031 HCJITVNICOXKIJ-UHFFFAOYSA-N 441.375 6.096 0 50 IKAA Cc1ccc(Cc2nc3ccccc3nc2SCC(=O)N2CCc3ccccc32)cc1 8619579 DSKTXPWJOWLSEC-UHFFFAOYSA-N 425.557 5.210 0 50 IKAA CC(=O)c1ccc(C(=O)N2CCC[C@H](C(=O)c3ccc(Oc4ccccc4)cc3)C2)cc1 11770996 ULAJOPYZCLBTSY-QHCPKHFHSA-N 427.500 5.417 0 50 IKAA CCC(=O)N1CCOc2c(cc(-c3ccc(C)s3)cc2OCCc2scnc2C)C1 12218547 WJNGKTNEOLJGEK-UHFFFAOYSA-N 442.606 5.241 0 50 IKAA COc1cccc(-c2nc3cc(F)ccc3cc2CNCCc2nc3ccccc3[nH]2)c1 19742990 DBHQNKOXLKLBNE-UHFFFAOYSA-N 426.495 5.258 0 50 IKAA Fc1ccccc1[C@@H]1C2=C(N=C3NC=NN31)c1ccccc1O[C@H]2c1cccc(Cl)c1 25783792 QEIYBEYZJLEQCU-PKTZIBPZSA-N 430.870 5.283 0 50 IKAA CCOc1ccc([C@H]2C[C@@H]2C(=O)Nc2ccc(-c3nc(-c4ccc(C)s4)no3)cc2)cc1 1775965045 SBDNONFJOFWVOJ-RTWAWAEBSA-N 445.544 5.914 0 50 IKAA CCn1nc(C)c(/C=C2\C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2O)c1C 1857525435 DGHNSOORNPGMCA-DVONQYFRSA-N 426.645 5.278 0 50 IKAA O=C(COc1ccc(C(=O)Nc2ccc(F)cc2)cc1)Nc1ccccc1C(F)(F)F 941388 YPIQJSFKYHWYJD-UHFFFAOYSA-N 432.373 5.114 0 50 IKAA COc1cc(C(=O)OCc2ccc(-c3cccc(Cl)c3Cl)o2)cc(OC)c1OC 1120004 OQBGTSZGCQUYTQ-UHFFFAOYSA-N 437.275 5.636 0 50 IKAA O=C(/C=C/c1ccccc1)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 1146155 AHYXWGODLOXPIE-NTEUORMPSA-N 446.450 5.158 0 50 IKAA CC(C)c1ccc2oc(-c3cc(NC(=S)NC(=O)c4cccs4)ccc3O)nc2c1 1155609 VYBGZBXOLGQNFV-UHFFFAOYSA-N 437.546 5.512 0 50 IKAA Cc1cc(-c2nc3ncccc3o2)ccc1NC(=O)c1ccc(-c2ccc(Cl)cc2)o1 1431969 NMSXPXMGVJMTHT-UHFFFAOYSA-N 429.863 6.364 0 50 IKAA COc1ccc([C@@H]2CC(=O)c3c([nH]c(C(=O)OC4CCCCCCC4)c3C)C2)cc1OC 1461222 JWENHYRUZIPVAM-SFHVURJKSA-N 439.552 5.523 0 50 IKAA CC(C)c1cccc(C(C)C)c1NC(=O)COc1ccc(C(=O)NC2CCCCC2)cc1 1913253 MATOASQRITYBRM-UHFFFAOYSA-N 436.596 6.013 0 50 IKAA O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1ccc2oc(-c3ccncc3)nc2c1 2313651 HOGGSCOXWNCMLC-FPYGCLRLSA-N 434.908 5.070 0 50 IKAA CCOc1ccc(NC(=O)c2c(NC(=O)c3ccccc3)sc3c2CCCCC3)cc1 2904782 FNTTUCUTFDIBCW-UHFFFAOYSA-N 434.561 5.920 0 50 IKAA Cc1ccc(C)c(NC(=S)NCC(C)(C)CNC(=S)Nc2cc(C)ccc2C)c1 3305417 LINJPUOCOARFAH-UHFFFAOYSA-N 428.671 5.219 0 50 IKAA COc1cc2c(cc1NC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl)oc1ccccc12 3642266 RKUHDCAHEIHMID-LBPRGKRZSA-N 430.287 6.307 0 50 IKAA aggregator O=C(NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1)c1ccccc1Cl 4112992 UQBCIXKISUJPTM-UHFFFAOYSA-N 441.343 5.664 0 50 IKAA O=C1c2ccccc2N[C@@H](c2ccc(F)cc2)N1c1ccc(I)cc1 9231938 ZDGKGXKXVXVPHC-LJQANCHMSA-N 444.247 5.201 0 50 IKAA COc1cc2nc(-c3ccccc3)c(CNC[C@@H](C)c3ccccc3)cc2c(OC)c1OC 15072558 ZDAQZOBKWXGGIR-LJQANCHMSA-N 442.559 5.821 0 50 IKAA O=C(Oc1ccc(S(=O)(=O)c2ccc(OCc3ccccc3)cc2)cc1)c1ccccc1 19898924 RHAISYGOKNFPPO-UHFFFAOYSA-N 444.508 5.318 0 50 IKAA COc1ccc(-c2nc3ccccc3s2)cc1COc1cc(C)c(Cl)cc1C(C)C 20344682 ZNDLRPRUPGZFSN-UHFFFAOYSA-N 437.992 7.636 0 50 IKAA COc1ccc(-n2nc(C3CC3)c3c(C(F)(F)F)cc(-c4ccc(O)cc4)nc32)cc1 20615466 YSBZCLFIZZPRBT-UHFFFAOYSA-N 425.410 5.698 0 50 IKAA c1ccc([C]2[C](c3ccccc3)[C](c3ccccc3)[C](c3ccccc3)[C]2c2ccccc2)cc1 100032518 XCMOVMXDGNQLRP-UHFFFAOYSA-N 445.585 8.114 0 50 IKAA Cc1ccc([C@H]2C=C(c3ccc(Cl)cc3)Nc3nc(NC(=O)c4ccco4)nn32)cc1 100616490 RQDUQUXASQRDAD-LJQANCHMSA-N 431.883 5.141 0 50 IKAA Cc1cccc(CN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](C(=O)O)C(C)C)c1 309573087 CROYXISIFYDSOD-AREMUKBSSA-N 443.543 5.855 0 50 IKAA CCOc1ccc([C@H]2C[C@H]2C(=O)Nc2ccc(-c3nc(-c4ccc(C)s4)no3)cc2)cc1 1775965044 SBDNONFJOFWVOJ-NHCUHLMSSA-N 445.544 5.914 0 50 IKAA C[C@H](c1ccncc1)n1nc(-c2cccc(N3CCCC3)n2)nc1CCCC1CCCC1 1875349405 WAHYYLLGUKWGPQ-HXUWFJFHSA-N 430.600 5.458 0 50 IKAA O=C1CS[C@H](c2ccc3c(c2)OCO3)c2c(-c3ccccc3)nn(-c3ccccc3)c2N1 718909 MLEOHXUMJITUDX-XMMPIXPASA-N 441.512 5.043 0 50 IKAA Cc1ccc(N(Cc2ccc(C(=O)Nc3ccccc3Cl)cc2)S(C)(=O)=O)cc1C 821266 ISGCEPMFGWGMNI-UHFFFAOYSA-N 442.968 5.175 0 50 IKAA O=C(c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccccc1)N2)N1CCCc2ccccc21 1213007 AWVSYPBCFRZYQT-FXAWDEMLSA-N 426.442 5.136 0 50 IKAA CCOc1ccccc1NC(=O)c1c(NC(=O)c2ccccc2Cl)sc2c1CCC2 1215312 MLGHDFPKXLEFPI-UHFFFAOYSA-N 440.952 5.794 0 50 IKAA CCCOC(=O)c1c(NC(=O)c2c(-c3ccccc3)noc2C)sc2c1CCCCC2 2084410 WEVKJNJXUVYOMP-UHFFFAOYSA-N 438.549 5.800 0 50 IKAA O=P(Nc1ccc(Cl)cc1)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1 2591127 CBBLAYHZAWLHHA-UHFFFAOYSA-N 428.639 7.325 0 50 IKAA Cc1ccc(NC(=O)Nc2nnc(CSCCOc3ccc(Cl)cc3)s2)cc1 2824351 AYDOQZYUYIMJKI-UHFFFAOYSA-N 434.974 5.456 0 50 IKAA CCOc1ccc2ccccc2c1[C@@H]1Nc2ccccc2-c2nnc(SCC)nc2O1 2906474 CWMJBCQYMUQGIW-JOCHJYFZSA-N 430.533 5.706 0 50 IKAA COc1ccc(CCCNC(=O)[C@@H]2CC2(c2cccc(C)c2)c2cccc(C)c2)cc1OC 2947700 VFJSFQDNDBTKRC-VWLOTQADSA-N 443.587 5.376 0 50 IKAA Cc1cc(CSc2ccccc2)ccc1NC(=O)CSCc1ccc(Cl)cc1 2988878 NCQPLQXHGRFQAS-UHFFFAOYSA-N 428.022 6.813 0 50 IKAA O=C(Nc1ccccc1C(F)(F)F)c1cc(-c2ccncc2)nc2c(Cl)cccc12 6457161 JZYQOVGPGDQPKA-UHFFFAOYSA-N 427.813 6.221 0 50 IKAA CCOc1ccc([C@]23Oc4ccccc4[C@@H](c4ccccc4C)[C@H]2C3(Cl)Cl)cc1 8400042 YFTAIBWAZMMXLG-SMIHKQSGSA-N 425.355 6.617 0 50 IKAA Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CN(C)Cc1ccc(-n2cccn2)cc1 11879978 XSPFUPZJZCVFMK-UHFFFAOYSA-N 426.442 5.487 0 50 IKAA COc1ccccc1[C@H]1CCN(Cc2ccc3nccnc3c2)c2ccc(C)cc2S1 12247656 KHFALMCEUXGZBP-RUZDIDTESA-N 427.573 6.191 0 50 IKAA Cc1cnc(SCc2cccnc2)nc1[C@@H]1CCCN(C(=O)/C(F)=C/c2ccccc2)C1 14996125 LRMPMLRWLVXGFM-BHMTVCBESA-N 448.567 5.189 0 50 IKAA COc1ccccc1NC(=O)c1c(NC(=O)CSc2ccccc2)sc(C)c1C 16400604 WKNVIVJRVPUUQX-UHFFFAOYSA-N 426.563 5.357 0 50 IKAA Cn1c[n+](CCCCCCCCCCCC[n+]2cn(C)c3ccccc32)c2ccccc21 95099977 OBEWDKAQPYGOMA-UHFFFAOYSA-N 432.656 5.846 0 50 IKAA CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@H](O)C[C@@H]3C[C@@H](O)[C@@]12O 257348376 FAPHQSDVQKULBQ-BDGKLSPPSA-N 434.705 5.800 0 50 IKAA CO[C@@H]1CCC[C@H](c2nc(-c3ccc(N(C)C)c(F)c3)nn2C2CCC(C)(C)CC2)C1 1875347685 CJCHMTFDLXJVFN-AZUAARDMSA-N 428.596 5.964 0 50 IKAA CC1CCN(Cc2cccc(CNC[C@@H](O)COc3ccc(-c4ccccc4)cc3)c2)CC1 1875352881 SNJMUYRSGFBUBC-MUUNZHRXSA-N 444.619 5.115 0 50 IKAA Cn1ccnc1[C@H](NC1CC(c2ccc(Br)c(F)c2)C1)c1ccccc1F 2325828255 CBPQLZZOFMRBQL-NODKNVJMSA-N 432.312 5.086 0 50 IKAA CCn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nnc1-c1ccncc1 907596 YEVMHJNOLJUNRD-UHFFFAOYSA-N 445.573 5.282 0 50 IKAA CC(C)C(=O)N1c2ccccc2[C@H](N(C(=O)c2ccc(F)cc2)c2ccccc2)C[C@@H]1C 1819252 NESFTUWYFPCXLD-UQBPGWFLSA-N 430.523 5.995 0 50 IKAA CCCOc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(C)cc4)nc3c2)c1 1837949 VBRNZBZCSBYTFB-UHFFFAOYSA-N 445.544 5.719 0 50 IKAA CCOC(=O)c1c(NC(=O)c2c(-c3ccccc3Cl)noc2C)sc(C)c1CC 2086450 PQQNHGQQRAXXLM-UHFFFAOYSA-N 432.929 5.665 0 50 IKAA CC[C@H](C)c1ccc(N2C(=O)c3ccccc3N[C@@H]2c2ccc(Br)cc2)cc1 2189190 QMNWOAUJCAPUMX-HJPURHCSSA-N 435.365 6.734 0 50 IKAA Cc1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccc(C)cc3)cc2)cc1 2574219 FQNVFRPAQRVHKO-UHFFFAOYSA-N 440.590 9.243 0 50 IKAA CCCCCc1ccc(OCCCCN2C(=O)c3ccccc3C2=O)c(CCCCC)c1 4530581 CEXSDXMDNLOCGO-UHFFFAOYSA-N 435.608 6.607 0 50 IKAA COCc1ccc(C(=O)N2CCc3c([nH]c4ccccc34)[C@H]2c2ccc(OC)c(C)c2C)o1 12192891 NKFSAXQOYFHMDL-AREMUKBSSA-N 444.531 5.321 0 50 IKAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(-c2cc3ccccc3o2)cc1 12364858 PTGJNHNSTIFVHY-AWEZNQCLSA-N 426.299 6.813 0 50 IKAA CSc1ccc(C(=O)[C@@H]2CCCN(C(=O)c3ccc(Cn4nc(C)cc4C)cc3)C2)cc1 14952966 OHKLIUNXJSRBBK-HSZRJFAPSA-N 447.604 5.005 0 50 IKAA COc1cc(CN2CCOc3c(O)cc(-c4nc5ccccc5s4)cc3C2)cc(OC)c1 15006425 GWNBRYBOTYEBAN-UHFFFAOYSA-N 448.544 5.081 0 50 IKAA CC(C)N1C[C@H](Sc2ccc(F)cc2)C[C@H]1C(=O)N(C)Cc1cc2ccccc2s1 15072654 LAHBYWCOJXYNEX-YADHBBJMSA-N 442.625 5.642 0 50 IKAA CCc1c(C)sc2[nH]c(=S)n(-c3c(C)nn(-c4cccc5ccccc45)c3C)c(=O)c12 19645084 DTXXYKJLEKIRPM-UHFFFAOYSA-N 446.601 5.936 0 50 IKAA COc1ccc(-c2ncc(CN3CCC[C@H](C(=O)c4cccc(OC(C)C)c4)C3)cn2)cc1 55244716 VZMFWNNLNVCPFU-QHCPKHFHSA-N 445.563 5.034 0 50 IKAA COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@@H]3C[C@@H](OC(C)=O)[C@]12C 257347541 KNHGHMDIHVHLKX-ZHHKIUIFSA-N 446.628 5.345 0 50 IKAA COc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2onc3c2CCCC3)cc1C 426388102 BAEKITOSGIREDL-RUZDIDTESA-N 441.531 5.140 0 50 IKAA Cc1ccc(-c2noc(-c3ccccc3NC(=O)[C@@H]3[C@@H](C=C(Cl)Cl)C3(C)C)n2)s1 1775975050 CDUWZMPZVCZIAB-DYVFJYSZSA-N 448.375 6.303 0 50 IKAA C[C@@H](F)Cc1nc(-c2cc(F)cc(F)c2)nn1Cc1cc(Br)ccc1F 1875346788 BOUNNSSVSRVRBP-SNVBAGLBSA-N 428.227 5.074 0 50 IKAA O=C(CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1)Nc1ccc2c(c1)CCC2 883922 OCYDIYVEVIMJJS-UHFFFAOYSA-N 429.467 5.382 0 50 IKAA Cc1ccc(-c2csc3ncn(CC(=O)Nc4ccccc4C(C)C)c(=O)c23)cc1C 955650 QNXSFNUECSPQSW-UHFFFAOYSA-N 431.561 5.504 0 50 IKAA Cc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3cccc4ccccc34)c3ccccc32)s1 1118390 AGGVYOSACOEWTB-AREMUKBSSA-N 427.525 5.217 0 50 IKAA CCOc1ccc(NC(=O)CSc2nnc(-c3cccc(F)c3)n2-c2ccccc2)cc1 1141038 HMZXPLWQTACRKY-UHFFFAOYSA-N 448.523 5.203 0 50 IKAA COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(C)cc4C)nc3c2)cc1 1413878 RZQACFBRGGZCEU-UHFFFAOYSA-N 431.517 5.247 0 50 IKAA COc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C)cc(C)c4o3)ccc2C)cc1 1413881 SUIPCTDBBYFJJH-UHFFFAOYSA-N 445.544 5.555 0 50 IKAA CC(C)(C)CC(=O)Oc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1 1788391 FKAODALSXDRMMW-UHFFFAOYSA-N 431.282 5.689 0 50 IKAA Cc1ccc(CSC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 2560717 OQYBTXFHTQYWCZ-XMMPIXPASA-N 447.556 5.220 0 50 IKAA in-vitro Cc1cccc(-n2c(S)nnc2-c2cc(Br)c(Br)s2)c1C 2791628 XXZVJTUWNDXQLP-UHFFFAOYSA-N 445.205 5.426 0 50 IKAA O=C(NC(=S)Nc1ccc2oc(-c3ccccc3Cl)nc2c1)c1ccccc1F 2980069 MASZCKZJVJIDBH-UHFFFAOYSA-N 425.872 5.414 0 50 IKAA c1ccc2c(c1)c1cc[n+]2CCCCC[n+]2ccc(c3ccccc32)NCCCCCN1 3981933 IOXVWOJJNCBJBX-UHFFFAOYSA-P 426.608 5.446 0 50 IKAA in-vitro CCOc1ccc(N2C[C@H](c3nc4ccccc4n3Cc3cccc(C)c3)CC2=O)cc1 6753183 FRHCONGRODCGJI-OAQYLSRUSA-N 425.532 5.312 0 50 IKAA Cc1nc(NC(=O)c2sc3ccccc3c2Cl)ccc1I 6767149 UOLWFARAHLAIGA-UHFFFAOYSA-N 428.682 5.115 0 50 IKAA Cc1ccccc1CCN1CCC(CN(C(=O)c2cnn(C(C)C)c2)C2CCCC2)CC1 11933618 WLNIOIVOPASCIY-UHFFFAOYSA-N 436.644 5.112 0 50 IKAA Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CN1CCC[C@H](OCc2cccnc2)C1 12302777 GSLLZVKYBLKOJS-FQEVSTJZSA-N 431.458 5.245 0 50 IKAA COc1ccc(-n2cc(CN[C@H](C)c3cn(C)nc3C)c(-c3ccccc3Cl)n2)cc1 12590788 OPLJMCGEHMFVFO-MRXNPFEDSA-N 435.959 5.094 0 50 IKAA Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CN1CCC[C@H](CN2CCCC2=O)C1 14972919 NGRIOSMRYHKEBT-NRFANRHFSA-N 429.564 5.151 0 50 IKAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(CN2CCc3ccccc3C2)cc1 16276164 AIIAZNGHWVGDIG-UHFFFAOYSA-N 444.884 6.169 0 50 IKAA CCn1cc([C@@H]2NC(=O)c3sc4nc(C(F)(F)F)cc(-c5cccs5)c4c3N2)cn1 20215369 JGLOSXJPMTWLRE-INIZCTEOSA-N 449.483 5.114 0 50 IKAA CCOc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc5c(c4)OCO5)=NN23)cc1OC 25583051 XTMUTWCHFWTFPY-IBVKSMDESA-N 444.487 5.065 0 50 IKAA Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1CN(C)Cc1ccc(C(F)(F)F)cc1 55152844 CYDSHMOAZYNRBG-UHFFFAOYSA-N 438.833 5.683 0 50 IKAA Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4cccc(Cl)c4)cc3)nn2)c(C)c1C 72117431 DGULAYXVQAOQEG-UHFFFAOYSA-N 432.915 5.237 0 50 IKAA CC(=O)O[C@@H](c1cccc(N(Cc2ccccc2)C(C)=O)c1)C(C)(C)NCc1ccccc1 96028147 YVDGMXCQDZVZHT-MHZLTWQESA-N 444.575 5.412 0 50 IKAA CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)c2ccc(NC(=O)c3cc(F)c(F)cc3Cl)cc2)C1 100091941 XJMUWCWXHCWODG-UPCLLVRISA-N 446.925 5.911 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]2CC[C@@]2(C)[C@@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@H]32)C1 257355826 CVXQLNHSKSSFSQ-VZSNNFNBSA-N 444.744 8.285 0 50 IKAA Cc1nc(O)cc(-c2ccc(NC(=O)N3C[C@H](c4ccccc4)[C@@H]4CCCC[C@@H]43)cc2)n1 485994670 SKCRYVGOFNCEKH-ZDXQCDESSA-N 428.536 5.348 0 50 IKAA CC1(C)OCCN(C(=O)c2ccc(Br)cc2C(F)(F)F)[C@@H]1c1ccccc1 1875347497 WAJVBFYKTWODDK-QGZVFWFLSA-N 442.275 5.460 0 50 IKAA O=C(Nc1cccc(-c2nc3ccccc3o2)c1)c1ccccc1I 826555 ILBYMSJCKHYDJA-UHFFFAOYSA-N 440.240 5.352 0 50 IKAA Cc1ccc(CN(c2ccc(C(=O)Nc3c(C)cc(C)cc3C)cc2)S(C)(=O)=O)cc1 1144936 JRZQEFMBMDNTHW-UHFFFAOYSA-N 436.577 5.139 0 50 IKAA FC(F)Oc1ccccc1NC(=S)Nc1ccn(Cc2ccc(Cl)cc2Cl)n1 2728743 OHVOAAJQPASECT-UHFFFAOYSA-N 443.306 5.649 0 50 IKAA CCOc1ccc2ccccc2c1[C@H]1Nc2ccccc2-c2nnc(SCC)nc2O1 2906473 CWMJBCQYMUQGIW-QFIPXVFZSA-N 430.533 5.706 0 50 IKAA CCCSc1nnc2c(n1)O[C@@H](c1c(OC)ccc3ccccc13)Nc1ccccc1-2 2911096 LVRVCZHBVDCBBH-QFIPXVFZSA-N 430.533 5.706 0 50 IKAA Cc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(Cl)ccc4o3)c2)cc1C 2979154 ZTHBWUQNBRGZJT-UHFFFAOYSA-N 435.936 5.892 0 50 IKAA COc1ccc(/C=C/c2nc3ccccc3n2CC(=O)N(c2ccccc2)C(C)C)cc1 4146021 ZUEWVZSLZPDZTK-OBGWFSINSA-N 425.532 5.657 0 50 IKAA CC[C@@H](Oc1ccc2ccccc2c1)C(=O)N[C@H](c1ccccc1)c1ccc(OC)cc1 4828197 XYJUBXQNPJCOJU-KAYWLYCHSA-N 425.528 5.912 0 50 IKAA CC(C)(CNC(=O)c1ccc(Cl)cc1Cl)CNC(=O)c1ccc(Cl)cc1Cl 8397729 ZVYVVBLREJQDPL-UHFFFAOYSA-N 448.177 5.486 0 50 IKAA COc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)CCC(F)(F)F)c(C)c1C 11662031 ZKZGDTURRKYVPC-HSZRJFAPSA-N 430.470 5.610 0 50 IKAA CC(=O)Nc1ccc(NC(=O)c2ccccc2-c2nc(-c3ccccc3Cl)no2)cc1 12379670 DFUMBPLWCBGHFR-UHFFFAOYSA-N 432.867 5.268 0 50 IKAA Cc1c(Cl)cccc1NC(=S)N1CCN(Cc2c(Cl)cccc2Cl)CC1 13768348 JKFIKYGIFFBFFN-UHFFFAOYSA-N 428.816 5.470 0 50 IKAA Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CN1CCC(OCc2cccnc2)CC1 15072785 IKRMWAOJWXJIGM-UHFFFAOYSA-N 431.458 5.245 0 50 IKAA C1CCC[C@H]2CCCN3CC[C@@H](CCCCCC[C@H]4CCCN5CC[C@H](CC1)O[C@H]45)O[C@H]23 27645192 PQYOPBRFUUEHRC-SCUYQTRWSA-N 446.720 6.335 0 50 IKAA biogenic,in-vitro COc1cc2cc(CNCc3cc4ccccc4s3)c(-c3cccs3)nc2cc1OC 64152481 CFKDTLBHHOYTQL-UHFFFAOYSA-N 446.597 6.485 0 50 IKAA COc1cccc(C2=NN(C(=O)c3cccc(Br)c3)[C@H](c3ccccc3)C2)c1 242304971 YTRQDGMNKQIRJQ-QFIPXVFZSA-N 435.321 5.449 0 50 IKAA O=C(CSc1nc(-c2ccc(Cl)cc2)cc(C(F)(F)F)n1)N[C@@H]1C[C@H]2CC[C@H]1C2 247654812 ONRQOORXODLFNX-CORIIIEPSA-N 441.906 5.213 0 50 IKAA CCc1nc(C)c(C(=O)Nc2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)o1 432770222 GFJFUNICMSFTKV-UHFFFAOYSA-N 431.414 5.377 0 50 IKAA CCc1cc(O)nc(-c2cccc(NC(=O)NC[C@@H](C)c3cccc(C(F)(F)F)c3)c2)n1 1875259720 HFDIFRMFFGKUPB-CQSZACIVSA-N 444.457 5.356 0 50 IKAA Cn1cc2c(n1)CCC[C@H]2c1nc(-c2cccs2)nn1-c1ccc(OC(F)(F)F)cc1 1875348845 DQIFHEYFAHUMBL-OAHLLOKOSA-N 445.470 5.096 0 50 IKAA CCC(C)(C)c1ccc(OC[C@H](O)Cn2c(CO)nc3ccccc32)c(C(C)(C)CC)c1 938379 HZTIHNISDNNIQF-HXUWFJFHSA-N 438.612 5.344 0 50 IKAA COC(=O)c1ccc(C)c(NC(=O)c2cc(-c3ccccc3OC)nc3ccccc23)c1 1002804 AOQIELHVQZHWJF-UHFFFAOYSA-N 426.472 5.258 0 50 IKAA CC(C)C(=O)Nc1ccc(Oc2ccc(NC(=O)C(C)C)c(NC(=O)C(C)C)c2)cc1 1064813 LHWIXDGAQCIIQV-UHFFFAOYSA-N 425.529 5.262 0 50 IKAA Cc1cc(NC(=O)COc2cccc(C)c2C)ccc1NC(=O)c1cc2ccccc2o1 1069845 DAYQVDVIHTUNRX-UHFFFAOYSA-N 428.488 5.628 0 50 IKAA Cc1cc(Br)ccc1N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 1139122 CGPWKFRCBCMKST-BWWMBTDCSA-N 444.328 5.154 0 50 IKAA CCCCCCOc1ccccc1NC(=O)OC(CN1CCCCC1)CN1CCCCC1 4583358 DHMLFLUIIOQLOJ-UHFFFAOYSA-N 445.648 5.535 0 50 IKAA CCCC[C@H](C(=O)Nc1ccc(Oc2ccccc2)cc1)N1C(=O)c2ccccc2C1=O 9202209 HSPNLHWDXWSFCV-HSZRJFAPSA-N 428.488 5.272 0 50 IKAA COCCN1CCC(CN(Cc2ccncc2)Cc2ccc(-c3ccc(C)o3)cc2)CC1 11668229 SALFITNXXRVIAE-UHFFFAOYSA-N 433.596 5.011 0 50 IKAA COc1cc2cc(CNCc3ccc(C)cc3)c(=O)n(CC3CCCCC3)c2cc1OC 12097285 PWWGVYPWHLUTKS-UHFFFAOYSA-N 434.580 5.197 0 50 IKAA Cc1ccc(-c2cn3c(-c4ccccc4)c(-c4ccccc4)nc3n2-c2ccc(C)cc2)cc1 12461977 BMCFPUJHQXYKKO-UHFFFAOYSA-N 439.562 7.743 0 50 IKAA COc1cc(CN2CCC(C(=O)Nc3ccc(-c4cccc(C)c4)cc3)CC2)ccc1O 14958911 CGKWDGSFHCQUFY-UHFFFAOYSA-N 430.548 5.227 0 50 IKAA Cc1ccc2cc(CN(C(=O)CCn3ccc(C)n3)C3CC3)c(-c3cccs3)nc2c1 14985834 JZFOAZXGLWMRRI-UHFFFAOYSA-N 430.577 5.358 0 50 IKAA Cc1ccccc1C(=O)Nc1cc(C(=O)Nc2cc(Cl)ccc2Cl)ccc1Cl 15686633 VRCURBXMIHXXAD-UHFFFAOYSA-N 433.722 6.460 0 50 IKAA COc1ccc(CN2CCCN(Cc3ccc(OC)cc3)C2c2ccc(OC)cc2)cc1 19325914 ZGEGNGSWVUOKNV-UHFFFAOYSA-N 432.564 5.119 0 50 IKAA COc1ccc(CN2Cc3cc(C)ccc3O[C@H](c3ccsc3)C2)c(OC)c1OC 19839102 KRBQUNSLLXYXTI-QFIPXVFZSA-N 425.550 5.218 0 50 IKAA COc1ccc([C@H]2N=C(c3ccc(Cl)cc3Cl)N[C@@H]2c2ccc(OC)cc2)cc1 22034443 SJEPXUKOEVKPNH-FGZHOGPDSA-N 427.331 5.843 0 50 IKAA COc1cc2c(cc1OC)C(=O)C(C)(C)N(C(=O)CC(c1ccccc1)c1ccccc1)C2 23633957 LHFVRMUHSJZYTR-UHFFFAOYSA-N 443.543 5.230 0 50 IKAA N=C1C(c2nc(-c3ccccc3)cs2)=C(O)CN1[C@H]1CCCc2c1[nH]c1ccc(F)cc21 252536735 JKHBPJHVYOHXOT-FQEVSTJZSA-N 444.535 6.070 0 50 IKAA CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)C[C@H](O)[C@@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]12 257358463 UQUASIHTKWBCJH-DZEONHSJSA-N 444.744 7.076 0 50 IKAA COc1cc(OC)c([C@@H]2CC(=O)Nc3cccc4c3c2cn4Cc2ccccc2)cc1OC 263586310 SMVKPZNJLNZDGY-SFHVURJKSA-N 442.515 5.190 0 50 IKAA biogenic Cc1nn(C)c(Cl)c1CN(C)C(=O)c1cccnc1Oc1ccc(Cl)cc1Cl 328596060 PXKREQZQOCDQNN-UHFFFAOYSA-N 439.730 5.148 0 50 IKAA Cc1c(OCc2cccc(F)c2)c(-c2ccno2)cc2c(-c3ccccc3)cc(=O)oc12 826616566 RZBWWXASESPLMJ-UHFFFAOYSA-N 427.431 6.142 0 50 IKAA CC1(C)CCC[C@@]2(C)[C@@H]3C[C@@H]4CC[C@]3(C[C@@]4(C)O)[C@H](OC(=O)/C=C/c3ccccc3)C[C@H]12 1772820120 MEPUSQCBPSPYRT-AYYRDFQLSA-N 436.636 6.405 0 50 IKAA COc1ccc(Cl)c(C(=O)Nc2ccc(NC(=O)c3cc(Cl)ccc3OC)cc2)c1 629708 GIDCJRCNBJEAQP-UHFFFAOYSA-N 445.302 5.515 0 50 IKAA COc1cc(OC)cc(C(=O)Nc2c(C)nn(Cc3ccc(Cl)c(Cl)c3)c2C)c1 1002221 DZLZSKJPPHHULP-UHFFFAOYSA-N 434.323 5.125 0 50 IKAA O=C(CSc1nnc(COc2ccccc2)n1-c1ccccc1)c1ccc(Cl)cc1 1076987 FSZWSRHGOQESHT-UHFFFAOYSA-N 435.936 5.475 0 50 IKAA CCN1C(=O)S/C(=C\c2ccc(OCc3ccc(F)cc3)c(Br)c2)C1=O 1180541 HJFXEJCSSBNYEM-YVLHZVERSA-N 436.302 5.223 0 50 IKAA O=C(NC(=S)Nc1ccc(-c2nc3ccccc3s2)c(O)c1)c1cccc(Cl)c1 2254927 UTNBLDXXCANHLP-UHFFFAOYSA-N 439.949 5.449 0 50 IKAA CCc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccc(F)cc2)cc1 2862376 CMWLUNPMWHNKFK-QHCPKHFHSA-N 447.893 5.893 0 50 IKAA Cc1cc2nc(-c3cccc(NC(=O)c4sc5ccccc5c4Cl)c3)oc2cc1C 2969536 AIBDICQXQFIBIH-UHFFFAOYSA-N 432.932 7.232 0 50 IKAA CCCCSc1nnc2c(n1)O[C@@H](c1ccc(C)o1)Nc1ccc(Br)cc1-2 15015760 IQISEAFTXUDHOR-KRWDZBQOSA-N 447.358 5.598 0 50 IKAA Cc1ccccc1CSCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 15836113 OWPSHHISNMKBQD-UHFFFAOYSA-N 430.617 5.162 0 50 IKAA Cc1ccc2oc(-c3cc(NC(=O)COc4ccc(Cl)cc4Cl)ccc3O)nc2c1 22145930 DWWGODXHKLRBMN-UHFFFAOYSA-N 443.286 5.833 0 50 IKAA CC(=O)N[C@H](CSC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)O 27643819 PKFBJSDMCRJYDC-ZUIMQFECSA-N 435.674 6.455 0 50 IKAA in-vitro COC(=O)CN[C@@H](c1ccccc1)c1ccc(Cl)cc1CC(=O)c1ccc(Cl)cc1 170619459 JCVFVWNODQTRNT-DEOSSOPVSA-N 442.342 5.271 0 50 IKAA C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@H](O)/C(=C\c3cccc(Cl)c3Cl)C[C@H]12 253508574 WHQRSVDLJNJCEK-HYXNYRPTSA-N 449.462 6.751 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2C=C[C@@]2(C)[C@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@H]32)C1 257348022 ASDNAJPPNCFFSI-KRFKGCEFSA-N 442.728 8.061 0 50 IKAA O=S(=O)(Oc1cccc2ccccc12)c1cc(Cl)c(Cl)cc1Br 1875324470 AAJQDQJKGMIZGL-UHFFFAOYSA-N 432.122 5.677 0 50 IKAA Cc1ccc(N=c2cc(C)nc(N[C@H](C)c3ccc(Oc4cccnc4)cc3)[nH]2)c(C)c1 1875324733 LHEDXHZPWLKFAM-HXUWFJFHSA-N 425.536 5.928 0 50 IKAA COc1ccc(-c2cc(NC(=O)c3ccc(C)c(NC(=O)OC(C)(C)C)c3)ncn2)cc1 1875356691 QKRRIINCPBURQY-UHFFFAOYSA-N 434.496 5.060 0 50 IKAA CCOC(=O)c1c(NC(=O)c2cccc(COCC(F)(F)F)c2)sc2c1CCCC2 648206 VVKIAQNVBPWOMT-UHFFFAOYSA-N 441.471 5.135 0 50 IKAA Cc1ccc(CN2c3ccc(C)cc3-c3c(sn(-c4ccccc4)c3=S)C2(C)C)cc1 1756535 QATCXNBFRAZQBS-UHFFFAOYSA-N 442.653 7.807 0 50 IKAA CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2Cl)NC(=S)N1 2495127 FNTQSQMTYHTWOP-INIZCTEOSA-N 426.756 5.078 0 50 IKAA Cc1cc(O[C@@H](C)C(=O)Nc2nnc(SCc3ccccc3C)s2)ccc1Cl 2872424 VJWWQMZCEUNFNR-AWEZNQCLSA-N 433.986 5.507 0 50 IKAA Clc1ccccc1[C@@H]1Nc2ccccc2-c2nnc(SCc3ccccc3)nc2O1 3462030 SEBWSZSWGYKXQU-OAQYLSRUSA-N 432.936 5.987 0 50 IKAA Clc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)c(Cl)c1 9310986 JPGWIEFVJMRKKX-AZGAKELHSA-N 445.349 7.389 0 50 IKAA COc1cc(CN2CCC(n3c(C4CCCCC4)nc4cccnc43)CC2)cc2c1OCO2 12726545 BCPYVDMBGNEWDV-UHFFFAOYSA-N 448.567 5.053 0 50 IKAA Nc1c(C(=O)Nc2ccccc2Cl)sc2nc(-c3ccccc3)cc(C(F)(F)F)c12 16393968 RFNJQJQXYCDVTO-UHFFFAOYSA-N 447.869 6.470 0 50 IKAA COc1ccc(NC(=O)c2cc(NC(=O)c3cccs3)ccc2N2CCCCC2)cc1 16400826 YCMKSKGGBSSRQR-UHFFFAOYSA-N 435.549 5.252 0 50 IKAA COC(=O)c1c(NC(=S)Nc2cc(Cl)ccc2O)sc(C)c1-c1ccccc1 17098265 SFVFJFUNPSRCKU-UHFFFAOYSA-N 432.954 5.678 0 50 IKAA Clc1ccccc1[C@H]1Oc2ccccc2[C@@H]2CC(c3ccc(Br)cc3)=NN21 19924581 QXXFLKRMBGUMJP-RBBKRZOGSA-N 439.740 6.345 0 50 IKAA Cn1c(SCc2ccccc2)nnc1[C@@H]1CCCN(Cc2cccc3cccnc23)C1 20536949 MORLFUIGVHAFLJ-JOCHJYFZSA-N 429.593 5.035 0 50 IKAA Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3cnn(Cc4cccc(Cl)c4)c3)cc12 20616297 KZNYMFBSUWCEMT-UHFFFAOYSA-N 447.951 5.546 0 50 IKAA Cc1cc(SCC(=O)N2CCC(c3noc4ccc(F)cc34)CC2)nc2ccccc12 37867244 UDDGKMQBOSBVQC-UHFFFAOYSA-N 435.524 5.322 0 50 IKAA c1ccc(C(c2ccccc2)c2noc(CN3CCC[C@@H](c4nc5ccccc5[nH]4)C3)n2)cc1 39490093 MVCCTTGYQJQMBG-JOCHJYFZSA-N 449.558 5.506 0 50 IKAA O=S1(=O)[C@H](c2ccccc2)[C@H](N2CCCC2)[C@]12CC1c3ccccc3C2c2ccccc21 43214868 HKJGZFOWOOIWTJ-VJAWVROJSA-N 441.596 5.040 0 50 IKAA O=C(O)c1cc(-c2ccc(Br)cc2)nc(-c2ccc(Br)cc2)c1 145709072 AVXWRLXMNKNBOW-UHFFFAOYSA-N 433.099 5.639 0 50 IKAA CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]12 257350011 UBLNLUPLUKPSPP-RDHHTWSDSA-N 428.745 8.105 0 50 IKAA O=C(NC[C@@H]1CCC[C@@H](C(F)(F)F)C1)N1CCC(c2nc3ccccc3s2)CC1 439622748 FRUMEVWDKJSBTQ-GDBMZVCRSA-N 425.520 5.554 0 50 IKAA COc1ccc2c(c1)OC(C)(C)CN(C(=O)N(c1ccc(Cl)c(Cl)c1)C(C)C)C2 1875347498 WCPBHEVNKZXIQX-UHFFFAOYSA-N 437.367 6.010 0 50 IKAA CC[C@H](Oc1ccccc1)C(=O)Nc1ccccc1NC(=O)[C@H](CC)Oc1ccccc1 694589 PSZOLLPDBYLFHG-ZEQRLZLVSA-N 432.520 5.279 0 50 IKAA O=C(Nc1c(C(=O)Nc2ccccc2F)cnn1-c1ccccc1Cl)c1cccs1 795732 RTXDUGQMYKEPBE-UHFFFAOYSA-N 440.887 5.231 0 50 IKAA CCOc1cc(C(=O)Nc2cccc(Cl)c2N2CCCCC2)cc(OCC)c1OCC 1065280 QAWDXFVOHQFGGP-UHFFFAOYSA-N 446.975 5.779 0 50 IKAA FC(F)(F)c1cccc(-n2cc(-c3ccccc3)c3c(NCc4cccnc4)ncnc32)c1 1108865 YTMKGXMRONIIEY-UHFFFAOYSA-N 445.448 6.113 0 50 IKAA Cc1ccc(N(Cc2ccc(C(=O)Nc3cccc(C)c3C)cc2)S(C)(=O)=O)cc1C 1128186 WGUPOCKGDXXNBX-UHFFFAOYSA-N 436.577 5.139 0 50 IKAA COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc(-c2nc3ncccc3o2)cc1 1264232 HGYVRYCUYDSGJK-RMKNXTFCSA-N 440.286 5.857 0 50 IKAA CCCCc1ccc(NC(=O)c2cc(-c3ccc(Cl)c(Cl)c3)nc3ccccc23)cc1 2081521 XYHMDYRXUKBKJO-UHFFFAOYSA-N 449.381 7.804 0 50 IKAA CCc1cccc(C)c1NC(=O)CSc1nnc(COc2ccc(C(C)C)cc2)n1C 2840751 WBVYYVZXCCIMMZ-UHFFFAOYSA-N 438.597 5.119 0 50 IKAA O=C(NC(=S)Nc1ccc2c(c1)OCCO2)c1ccc(-c2cc(Cl)ccc2Cl)o1 2881325 KLZPXHOQIFPYRE-UHFFFAOYSA-N 449.315 5.151 0 50 IKAA Cc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C)cc(C)c4o3)ccc2C)cc1 2978383 GYMNQQWFCNEHOW-UHFFFAOYSA-N 429.545 5.855 0 50 IKAA CCc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2SCC(=O)N2Cc2ccco2)cc1 3215413 GGSRDMBNLGROGN-RUZDIDTESA-N 429.545 5.469 0 50 IKAA COc1cc(C(=O)Nc2cccc(-c3nc4cc(C)c(C)cc4o3)c2)cc(OC)c1OC 8440364 XJQSDLBHBQYMFA-UHFFFAOYSA-N 432.476 5.390 0 50 IKAA C[C@H](CNC(=O)c1cccc(Cl)c1)Oc1cccc(CN(C)Cc2ccsc2)c1 11840035 MWYSMQWVZOZXKL-QGZVFWFLSA-N 428.985 5.231 0 50 IKAA Cc1oc(-c2ccccc2NC(=O)CC2CCCC2)nc1CNC(=O)Cc1ccc(F)cc1 12201182 NXVQHRIYRDIRJR-UHFFFAOYSA-N 449.526 5.167 0 50 IKAA COc1cc(C(=O)N[C@H](C)c2cccs2)ccc1OC1CCN(C2CCCC2)CC1 12571080 PKAVJBXHKZEWFJ-QGZVFWFLSA-N 428.598 5.034 0 50 IKAA O=C(c1ccccc1OC1CCN(Cc2ccc(Cl)c(F)c2)CC1)N1CCCCC1 12759339 FWSQWJUVLUMLOZ-UHFFFAOYSA-N 430.951 5.149 0 50 IKAA Cc1ccc2cc(CN(C[C@H]3CCCO3)C(=O)C3CCCCC3)c(-c3cccs3)nc2c1 14982429 RXRSVMAQJYYAMG-HSZRJFAPSA-N 448.632 6.360 0 50 IKAA Cc1ccc2nc(-c3ccc(NC(=O)c4c(O)[nH]c5ccccc5c4=O)cc3)sc2c1 17124266 QUVAHLBSVHVZIW-UHFFFAOYSA-N 427.485 5.071 0 50 IKAA Cc1ccc(Cl)cc1NC(=O)c1ccn([C@@H](C)C(=O)Nc2cc(Cl)ccc2C)n1 20617016 VPOZIXQKZJUERU-AWEZNQCLSA-N 431.323 5.259 0 50 IKAA Fc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2cccc(F)c2)cc1 25582863 WPDKSIHFDSWLRC-IFMALSPDSA-N 441.275 5.970 0 50 IKAA Cc1ccc([C@H]2C3=C(N=C4NC=NN42)c2ccccc2O[C@H]3c2cccc(Cl)c2)cc1 25783705 GFGLNWAAFCFTFI-ZEQRLZLVSA-N 426.907 5.453 0 50 IKAA COc1ccc(OC)c(-c2csc(N3N=C(c4cccs4)C[C@H]3c3ccccc3)n2)c1 28064491 MZNIODFXJNPKGM-NRFANRHFSA-N 447.585 6.245 0 50 IKAA 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)C(C)C 244983841 ITBZCTBEJMCLOU-XRBHAZFXSA-N 430.610 7.109 0 50 IKAA COc1ccc(C2=NN3[C@H](c4ccc(Cl)cc4Cl)Oc4ccccc4[C@H]3C2)cc1 245242001 WCRYHSNIGWWFMM-GGAORHGYSA-N 425.315 6.244 0 50 IKAA CCOc1cc(-c2ccc3c(c2)OCO3)cc(=Nc2cccc(C)c2)c2c(C)oc(C)c12 252679818 RPPPXYHBFQRXEY-UHFFFAOYSA-N 427.500 6.385 0 50 IKAA CCOc1ccc2ccccc2c1C(=O)Nc1cnn(Cc2ccc(Cl)cc2Cl)c1 680083 BEKUMCZNDCDDDN-UHFFFAOYSA-N 440.330 6.042 0 50 IKAA Cc1cc(O)c(C2=Nc3ccccc3S[C@@H](c3cccc(Br)c3)C2)c(=O)o1 875046 ALOQHKGXKJHYEQ-LJQANCHMSA-N 442.334 5.774 0 50 IKAA Cc1c(NC(=S)NC(=O)c2cc3ccccc3o2)cccc1-c1nc2ccccc2o1 1178504 JLLAOGFAONFGHI-UHFFFAOYSA-N 427.485 5.676 0 50 IKAA COc1cc(/C=C2\N=C(c3cccs3)OC2=O)cc(Cl)c1OCc1cccc(F)c1 1193392 CZUUICZWOLZUIG-YVLHZVERSA-N 443.883 5.473 0 50 IKAA CC1=C(C(=O)Nc2ccc(Br)cc2)[C@@H](c2ccc(C(C)C)cc2)NC(=S)N1 1201179 LATGWFLIJRZQAB-LJQANCHMSA-N 444.398 5.004 0 50 IKAA O=C(NC(=S)Nc1cccc(-c2nc3ccccc3s2)c1)c1cc2ccccc2o1 2594722 MUBVPKZNJKZBTH-UHFFFAOYSA-N 429.526 5.836 0 50 IKAA Cc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccccc4Cl)nc3c2)cc1C 2979491 CYLLQLKSQJUTFY-UHFFFAOYSA-N 435.936 5.892 0 50 IKAA C/C=C/c1ccc(OCCOCCOc2ccc(Cl)cc2Br)c(OC)c1 2991279 UZLDJAVJHQQTDH-ONEGZZNKSA-N 441.749 5.619 0 50 IKAA c1coc(CN2CCOc3c(cc(-c4nc5ccccc5s4)cc3O[C@H]3CCOC3)C2)c1 14966161 JAHAYPBVZAWTQZ-FQEVSTJZSA-N 448.544 5.119 0 50 IKAA C[C@@H](c1ccccn1)N(C)C(=O)c1csc2nc(-c3ccc(C(F)(F)F)cc3)cn12 15065566 VFWLUPCQCQDNTK-ZDUSSCGKSA-N 430.455 5.310 0 50 IKAA COc1cc(/C=C2\N=C(c3cccc(C)c3)OC2=O)ccc1OC(=O)c1ccccc1Cl 16212594 WDFJNWFCMMGFSO-MOSHPQCFSA-N 447.874 5.221 0 50 IKAA CCCOC(=O)c1c(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)sc(C)c1-c1ccccc1 17096572 AYFHSZRSUOROJR-IAGOWNOFSA-N 429.538 5.120 0 50 IKAA O=C(Nc1ccc(OCc2ccccc2)cc1)c1ccc(CN2CCc3ccccc3C2)cc1 19596576 OAYRFQJRDCQVAW-UHFFFAOYSA-N 448.566 6.076 0 50 IKAA CC1=C(C)C[C@H](C(=O)Nc2scc(-c3ccccc3)c2C(=O)OC(C)C)[C@@H](C(=O)O)C1 19634404 SYBUSEMDBTWOMT-ROUUACIJSA-N 441.549 5.366 0 50 IKAA CCOC(=O)c1c(C2=NNc3cc(Cl)c(Cl)cc3N2O)sc2c1CCCCC2 25781839 KKMGNZJBDVAXKF-UHFFFAOYSA-N 440.352 5.483 0 50 IKAA COc1cc(C)c(C(C)C)cc1S(=O)(=O)Oc1c(Cl)cc(Cl)c2cccnc12 231425577 KAVUASPFUWTHOA-UHFFFAOYSA-N 440.348 5.750 0 50 IKAA Cc1ncccc1-n1nc(-c2ccc(F)cc2)nc1CCc1nc2cc(Cl)ccc2s1 1875348544 UYBJHBRHWNBAAP-UHFFFAOYSA-N 449.942 5.825 0 50 IKAA Fc1ccc(Oc2csc(-c3nc(-c4ccc([C@H]5OCC5(F)F)cc4)no3)c2)cc1 2325878541 TZJKGWGLFHKDAS-GOSISDBHSA-N 430.407 6.103 0 50 IKAA Cc1ccccc1C(=O)Nc1c(C(=O)Nc2ccc(Cl)cc2)cnn1-c1ccccc1 1152129 GBPGGKICRWTHGQ-UHFFFAOYSA-N 430.895 5.339 0 50 IKAA Cc1ccccc1C(=O)Nc1ccc(C(=O)c2ccccc2)cc1NC(=O)c1ccccc1C 1165083 NKDYVHMAMNEFFP-UHFFFAOYSA-N 448.522 6.039 0 50 IKAA O=C(NC(=S)Nc1cccc(-c2nc3cc(Cl)cc(Cl)c3o2)c1)c1cccs1 1185816 WJLBSSDPBMDHBE-UHFFFAOYSA-N 448.356 5.990 0 50 IKAA Fc1ccccc1[C@@H]1C2=C(N=C3NC=NN31)c1cc(Cl)ccc1O[C@H]2c1ccccc1 2509448 SICBCJXSZQBNOK-PKTZIBPZSA-N 430.870 5.283 0 50 IKAA O=c1c(-c2ccc(Cl)cc2)coc2cc(OCc3ccc(Cl)cc3Cl)ccc12 2666278 DCVKUGKGWFYSOV-UHFFFAOYSA-N 431.702 6.999 0 50 IKAA biogenic Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc(Nc2ccccc2)cc1 2773988 XRFJQBIWCOKLLM-UHFFFAOYSA-N 438.314 6.953 0 50 IKAA CCc1sc(N(C(=O)Cc2ccccc2)c2ccccc2Cl)nc1-c1ccccc1 2838935 ZEYMUCHPFQYWGL-UHFFFAOYSA-N 432.976 6.933 0 50 IKAA Cc1cc(NC(=S)NC(=O)c2cccc(Cl)c2)ccc1-c1cc2ccccc2oc1=O 2982726 QSXUFKUEPWMZSW-UHFFFAOYSA-N 448.931 5.549 0 50 IKAA CCCCOc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccncc4)nc3c2)c1 2984242 GSFFELQFOIYJPC-UHFFFAOYSA-N 446.532 5.196 0 50 IKAA Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4ccc(C(C)(C)C)cc4)cc3)oc2c1 2998458 JNESVBPDWYECEL-UHFFFAOYSA-N 443.572 6.228 0 50 IKAA Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1S(=O)(=O)Nc1ccccc1 3105023 NKZXNCMQKVFICX-UHFFFAOYSA-N 434.439 5.067 0 50 IKAA O=C(N[C@H](Cc1ccc2ccccc2c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 4218139 JYUTZJVERLGMQZ-AREMUKBSSA-N 437.495 5.374 0 50 IKAA biogenic,in-vitro CCCCOc1ccccc1N1C(=O)c2ccc(C34CC5CC(CC(C5)C3)C4)cc2C1=O 4451419 MHBRIPPULUNOKM-UHFFFAOYSA-N 429.560 6.134 0 50 IKAA Cc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1NC(=O)COc1ccccc1 8756313 JCVZEWKVCVXADS-UHFFFAOYSA-N 427.287 6.128 0 50 IKAA Cc1ccccc1-c1cc2c(c(O[C@@H]3CCOC3)c1)OCCN(C(=O)c1cccc(F)c1)C2 11783212 XUPFIHXASPZPNR-HSZRJFAPSA-N 447.506 5.004 0 50 IKAA COc1ccc(-c2noc(CN(C(=O)C(c3ccccc3)c3ccccc3)C(C)C)n2)cc1 12382431 RVYFVNRBSJWBMU-UHFFFAOYSA-N 441.531 5.314 0 50 IKAA Cc1cccc(CSc2nc3sc4c(c3c(=O)n2Cc2ccncc2)CCCC4)c1 17098623 FLLHSQDPRHPAPB-UHFFFAOYSA-N 433.602 5.381 0 50 IKAA CCn1c(SCc2csc(-c3ccccc3)n2)nnc1-c1csc2c1CCCC2 17102737 ADFVLVTWQFTWAV-UHFFFAOYSA-N 438.647 6.321 0 50 IKAA Cc1cccc(CSCCNC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)c1 19952457 JVSLUQILMQTIQA-UHFFFAOYSA-N 430.617 5.217 0 50 IKAA COc1ccccc1[C@@H](NC(=O)Cc1ccccc1)c1c(OC(C)=O)ccc2ccccc12 22130751 QTOLOQQLFHLZQC-MUUNZHRXSA-N 439.511 5.222 0 50 IKAA CC(C)(O)[C@@H]1C[C@@H](O)[C@]2(C)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@@]23C)O1 28965667 SVYIMXYKHRBHSG-KYYKPQATSA-N 437.624 5.104 0 50 IKAA in-vitro O=C(CSc1nc2ccccc2o1)N1N=C(c2ccco2)C[C@H]1c1ccc(Cl)cc1 43198642 JXYCGSQRLXAZLT-SFHVURJKSA-N 437.908 5.544 0 50 IKAA CC1=NN(c2ccc(C)cc2)C(=O)[C@]12Cc1ccccc1N1CC[C@@H](Cc3ccccc3)C[C@H]12 248059773 ZRJAPVMBHCFTAR-QGUTYXHZSA-N 449.598 5.788 0 50 IKAA COC(=O)C1=CN([C@H](C)c2ccccc2)C=C(C(=O)OC)C1c1cccc(Cl)c1Cl 968764 CDTXCOXNRRFCAW-CQSZACIVSA-N 446.330 5.268 0 50 IKAA CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3ccc(F)c(Cl)c3)n2C)cc1 1112508 PRJAIAFXXWYMKC-CYBMUJFWSA-N 448.951 5.041 0 50 IKAA Cc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3)nnc2-c2ccncc2)cc1 2698968 HBAQWNRFRZDUEB-UHFFFAOYSA-N 435.940 5.022 0 50 IKAA CCOc1ccccc1CNC(=O)c1cccc(COc2ccc(Br)cc2)c1 2835816 KIZAOYDQIWXGSL-UHFFFAOYSA-N 440.337 5.357 0 50 IKAA CCCCOc1ccc(-c2cc(=O)oc(-c3cccc(I)c3)n2)cc1 2847996 HKGUGLRAKOIOIY-UHFFFAOYSA-N 447.272 5.152 0 50 IKAA OC1=NC(=S)S/C1=C/c1cc(Br)ccc1OCc1ccccc1Cl 2958623 KHDGYNGNTRUHKH-OVCLIPMQSA-N 440.771 6.011 0 50 IKAA CCOc1ccc(CNC(=O)c2ccc3c(c2)sc2nc(-c4ccccc4)cn23)cc1 8588800 FYVPUVUWTULPFW-UHFFFAOYSA-N 427.529 5.545 0 50 IKAA COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC2=CC[C@H]3C[C@@H]2C3(C)C)CC1 12466984 VSSAWZXMDKCSPQ-FPOVZHCZSA-N 449.599 5.165 0 50 IKAA Cc1cccc(C)c1OCCOc1c(Cl)cc(Cl)cc1/C=C1\SC(=N)NC1=O 15800380 GLKJIXFUUCUHTK-SXGWCWSVSA-N 437.348 5.207 0 50 IKAA COc1ccccc1OC1=CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 95918158 NUKWXOMZOQQNJY-UHFFFAOYSA-N 449.541 6.554 0 50 IKAA Cc1cc(NC(=O)C23CC4C[C@@H](C2)[C@@H](C4)C3)c(OC(=O)C23CC4C[C@@H](C2)[C@@H](C4)C3)c(C)n1 107438595 LSRLOIRKNAPOII-MAJDQOEJSA-N 434.580 5.195 0 50 IKAA CC(C)(C)OC(=O)n1c2ccc(Br)cc2c2cc(Br)ccc21 113766359 SLBIXXSWYGVWSJ-UHFFFAOYSA-N 425.120 6.103 0 50 IKAA CCOc1cc(/C=C2/N=C(c3ccccc3)OC2=O)ccc1COc1ccccc1Cl 220977584 NZGWOZIOTYDGLJ-KGENOOAVSA-N 433.891 5.662 0 50 IKAA CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@@H](O)C[C@@H]3C[C@@H](O)[C@@]12O 257348379 FAPHQSDVQKULBQ-XLDRPIFFSA-N 434.705 5.800 0 50 IKAA Cc1nn(-c2ccc(Cl)cc2Cl)c(C)c1CC(=O)N1c2ccccc2[C@H](N)C1(C)C 2325776505 SRXQMPVWPDYXRG-QFIPXVFZSA-N 443.378 5.164 0 50 IKAA O=C(COc1ccc(C(=O)Nc2ccc(F)cc2)cc1)Nc1cccc(C(F)(F)F)c1 955518 RZWOYSAZZQYYQQ-UHFFFAOYSA-N 432.373 5.114 0 50 IKAA Cc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)Cc2coc3ccc(C)cc23)cc1 1063880 ZIDABLCSUNYMSB-UHFFFAOYSA-N 438.483 6.229 0 50 IKAA COc1ccc([C@H](CCN(Cc2ccc(OC)c(OC)c2)C(C)=O)c2ccccc2)cc1 1132598 FIAIWQVEJJZKHG-RUZDIDTESA-N 433.548 5.283 0 50 IKAA COc1cc(NC(=O)COc2ccc(C(C)C)cc2Br)c(OC)cc1Cl 1143809 XYCLLVAHHYUORX-UHFFFAOYSA-N 442.737 5.261 0 50 IKAA COc1ccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2cccc(Cl)c2)cc1 2917904 LMDQPAJOZJBVBM-ZEQRLZLVSA-N 442.906 5.153 0 50 IKAA COc1ccc(CCCNC(=O)[C@H]2CC2(c2cccc(C)c2)c2cccc(C)c2)cc1OC 2947702 VFJSFQDNDBTKRC-RUZDIDTESA-N 443.587 5.376 0 50 IKAA Cc1ccccc1NC(=O)Nc1nnc(CSCc2ccc(Cl)cc2Cl)s1 2977965 WXPKCDPUXCUDMP-UHFFFAOYSA-N 439.393 6.231 0 50 IKAA COc1cccc(CNCC[C@@H]2CCC(=O)N2[C@H](Cc2ccccc2)c2ccccc2)c1 11963337 BQWYVFWSQAYIOP-AHKZPQOWSA-N 428.576 5.150 0 50 IKAA COc1cccc(-c2ccccc2NC(=O)C2CCN(Cc3ccc(F)cc3F)CC2)c1 12431142 AKWFYJJRIDMFEB-UHFFFAOYSA-N 436.502 5.491 0 50 IKAA CSc1cccc(NC(=O)N2CCc3ccc(NC(=O)Cc4ccccc4F)cc3C2)c1 12579089 QEJVTGRYIPHTKY-UHFFFAOYSA-N 449.551 5.319 0 50 IKAA CCCc1c(OCCCCOc2ccc(CC(=O)OC)cc2Cl)ccc(C(C)=O)c1O 38969626 FLVNBUMUSIVJEV-UHFFFAOYSA-N 448.943 5.154 0 50 IKAA CC(=O)O[C@@H]1CCC[C@@]2(C)[C@H]1CC[C@@H]1[C@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@]3(C)CC[C@H]12 257349626 PKUJASLHJROUFW-BSVVSUDNSA-N 430.717 8.039 0 50 IKAA O=S(=O)(c1ccc(F)cc1)c1cnc2c(F)cc(Cl)cc2c1-c1cccc(F)c1 263617940 QNOAOIICAMDLBL-UHFFFAOYSA-N 433.838 5.805 0 50 IKAA O=C(Nc1ccc2oc(-c3ccccc3Cl)nc2c1)c1ccc(Br)cc1 819771 BRQRXBHRUPMSCO-UHFFFAOYSA-N 427.685 6.163 0 50 IKAA Cc1ccc(NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)cc1Cl 1166698 AGLYPWAEGQCQFD-UHFFFAOYSA-N 442.968 5.099 0 50 IKAA CCOc1ccc(NC(=O)COc2ccccc2C(=O)Nc2ccc(C)c(Cl)c2)cc1 1431544 HRXPJJJAXURCDW-UHFFFAOYSA-N 438.911 5.317 0 50 IKAA Cc1ccc(C(=O)N[C@@H](Nc2cccc(Cl)c2Cl)C(Cl)(Cl)Cl)cc1 2054623 MVKCPLBYZVXTRU-OAHLLOKOSA-N 426.558 5.840 0 50 IKAA Clc1cccc(Cl)c1CSc1nnc(SCc2cccc3ccccc23)s1 2261148 NSMSUVWLEVAZIF-UHFFFAOYSA-N 449.453 7.583 0 50 IKAA CCCCOc1ccc(NC(=S)N2CCn3c4c(c5cc(C)ccc53)CCC[C@H]42)cc1 2497418 DASXHPSFAWBMEU-XMMPIXPASA-N 433.621 6.219 0 50 IKAA O=C1c2oc3ccccc3c(=O)c2[C@@H](c2cccc(O)c2)N1c1ccc(Br)cc1 2871381 JBCQTEOJQUDGNH-HXUWFJFHSA-N 448.272 5.011 0 50 IKAA O=C(NCCCN1CCCCC1)c1[nH]c2ccccc2c1Sc1ccc(Cl)cc1 8587626 HHUHTYPDNPXLCS-UHFFFAOYSA-N 428.001 5.578 0 50 IKAA Fc1cccc(Cl)c1Cn1ccc(NC(=S)Nc2ccc(Cl)c(Cl)c2)n1 13330342 WKDIZHIOFCVVEZ-UHFFFAOYSA-N 429.735 5.840 0 50 IKAA O=C(NC1C2CC3CC(C2)CC1C3)c1cc(-c2ccco2)nc2onc(-c3ccccc3)c12 13641503 OHXCEGXHUHDNCP-UHFFFAOYSA-N 439.515 5.704 0 50 IKAA O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1CCNc1cccc2ccccc12 18024174 WQXHEGTWVZPWKT-SALAOISXSA-N 444.534 5.144 0 50 IKAA Cc1sc(NC(=O)/C=C/c2ccccc2F)c(C(N)=O)c1-c1ccc(Cl)cc1Cl 19648555 RBTBEVHFWAWNBN-RMKNXTFCSA-N 449.334 5.920 0 50 IKAA O=C(Nc1nc2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2s1)c1ccccc1 20509178 MVSSJPGNLQPWSW-UHFFFAOYSA-N 431.561 5.704 0 50 IKAA in-vitro S=C(Nc1ccc(Nc2ccccc2)cc1)N1CCN(C/C=C/c2ccccc2)CC1 54254203 ZBOIPRCCXAOPMC-JXMROGBWSA-N 428.605 5.458 0 50 IKAA COc1ccccc1-c1csc([C@H]2CCCN(C(=O)CCC(=O)c3ccc(C)cc3)C2)n1 225565869 QWAMCVMLSBEHFB-FQEVSTJZSA-N 448.588 5.496 0 50 IKAA COc1cc([C@H]2CC(=O)Nc3cccc4c3c2cn4Cc2ccccc2)cc(OC)c1OC 263585495 JHAHJXFQDCUZNQ-LJQANCHMSA-N 442.515 5.190 0 50 IKAA biogenic CN(C(=O)Nc1cc(C(F)(F)F)ccc1F)[C@@H](c1ccncc1)c1ccc(Cl)cc1 483645373 RFKNSXIPNBUEHN-LJQANCHMSA-N 437.824 6.146 0 50 IKAA CC[C@H](CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 1848443732 VGSSUFQMXBFFTM-HXHGUMDCSA-N 448.732 6.190 0 50 IKAA C[C@H](NC(=O)[C@@H]1CCCCC12CCC2)c1ccc(Br)cc1Br 2325829904 VUTHFARDMUSSDA-WFASDCNBSA-N 429.196 5.749 0 50 IKAA CCC(=O)c1ccc(OC(=O)c2cccc(C(=O)Oc3ccc(C(=O)CC)cc3)c2)cc1 777995 MDXJWQQAKKTBPA-UHFFFAOYSA-N 430.456 5.310 0 50 IKAA CCCC(=O)Nc1ccc(NC(=O)c2cc3ccccc3c(Br)c2OC)cc1 1064513 MRMJKZWMZRWDQU-UHFFFAOYSA-N 441.325 5.602 0 50 IKAA Cc1ccc(CNC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(C)c(C)c2)cc1 1112680 WZANTETZZPCMGG-UHFFFAOYSA-N 442.588 5.268 0 50 IKAA C[C@@H]1CCC[C@@H](C)N1C(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl 1196588 PUHRVYLSWRXORZ-GHMZBOCLSA-N 442.894 5.533 0 50 IKAA COc1ccc(C(=O)Nc2cccc(-c3nc4ccc(C)cc4o3)c2)cc1Br 1215839 YLXTXVACSJRBEP-UHFFFAOYSA-N 437.293 5.827 0 50 IKAA Cc1ccc(CSc2nnc(-c3ccncc3)n2-c2ccc(Br)cc2)cc1 1247669 NOKRGWHGTJAMRJ-UHFFFAOYSA-N 437.366 5.693 0 50 IKAA COc1ccc(OCCCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1 1778326 YQGYNQUQSLDVRR-UHFFFAOYSA-N 432.545 6.078 0 50 IKAA Cc1ccc(C(=O)[C@@H](OC(=O)c2ccc(NC(=O)c3ccccc3)cc2)c2ccccc2)cc1 1849371 LYZNNTXPKPTPKL-MHZLTWQESA-N 449.506 6.028 0 50 IKAA CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)COc1ccc(F)cc1 2677848 LAQTXRLPGHKQRO-UHFFFAOYSA-N 433.888 5.402 0 50 IKAA COc1cccc(CSc2nc3sc4c(c3c(=O)n2-c2ccc(C)cc2)CCCC4)c1 2698965 QGXOKHZLDUWYKX-UHFFFAOYSA-N 448.613 5.935 0 50 IKAA CCc1ccc(-c2c(C)sc(NC(=O)c3cccc(Cl)c3Cl)c2C(N)=O)cc1 2754932 CCCDILCZNPWZQR-UHFFFAOYSA-N 433.360 5.944 0 50 IKAA CCOc1ccc2nc(NC(=O)c3ccc(Cn4nc(C)c(Cl)c4C)o3)sc2c1 2763531 NWSGMQJVJNADQS-UHFFFAOYSA-N 430.917 5.055 0 50 IKAA CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)[C@@]1(C)CC1(Cl)Cl 2764560 VMWAZQLMNIJGHM-GOSISDBHSA-N 428.337 5.123 0 50 IKAA O=C1OC(c2ccccc2)=N/C1=C/c1ccccc1OC(=O)c1ccc(Cl)cc1Cl 2982027 HKARMLNKJNMKRD-XDHOZWIPSA-N 438.266 5.557 0 50 IKAA O=C(COc1c(Cl)cc(Cl)c(Cl)c1Cl)Nc1c(Cl)cccc1Cl 4541985 BXIQRBZMCJNYDQ-UHFFFAOYSA-N 433.933 6.625 0 50 IKAA COc1ccc([C@H](C)NC(=O)c2cc(-c3ccncc3)nc3ccc(Cl)cc23)cc1OC 6427582 JTDXCWLTENYJNI-HNNXBMFYSA-N 447.922 5.458 0 50 IKAA O=C1N(Cc2ccccc2)c2ccccc2[C@]12Oc1ccccc1[C@@H]1CC(c3ccco3)=NN12 8722082 DQEZCGWQXTUPQG-CUBQBAPOSA-N 447.494 5.223 0 50 IKAA Cc1ccccc1C(=O)Nc1cccc(NC(=O)COc2ccc(C3CCCCC3)cc2)c1 8904595 HQIJTTTWTJOHBG-UHFFFAOYSA-N 442.559 6.313 0 50 IKAA Clc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccco4)=NN32)cc1 9428549 IDRFIYHBCPGZLG-YLJYHZDGSA-N 429.701 5.938 0 50 IKAA CCC[C@@H](NC(=O)CCc1nnc(-c2ccc(-c3ccccc3)cc2)o1)c1ccccc1 12072863 HYDSYSPBKZHKED-XMMPIXPASA-N 425.532 5.994 0 50 IKAA Cc1oc(-c2cccc(C(F)(F)F)c2)nc1CN1CCC(c2nc3ccccc3[nH]2)CC1 12298355 NFSPLSZEOIAUMF-UHFFFAOYSA-N 440.469 5.925 0 50 IKAA Cc1ccccc1-c1ncc(CN(CC2CCN(C3CCCC3)CC2)C[C@H]2CCCO2)cn1 12301424 FQSYAOGNKJLHRU-AREMUKBSSA-N 448.655 5.088 0 50 IKAA COc1cccc(CN2CCC(C(=O)N(CCc3ccccc3)Cc3ccccc3)CC2)c1 13896454 SEVPUHOYOWORMA-UHFFFAOYSA-N 442.603 5.179 0 50 IKAA CCc1ccc(-c2cc(C(=O)Nc3ccc(C(C)C)cc3)c3cc(Cl)ccc3n2)s1 17099362 CAHQDIIZZPANFM-UHFFFAOYSA-N 434.992 7.555 0 50 IKAA O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)c1cc(-c2ccncc2)nc2ccccc12 17100301 CIDDHBFVLGNKMS-UHFFFAOYSA-N 436.515 5.175 0 50 IKAA CCn1c2ccccc2c2cc(CN3CCN(Cc4cc(OC)ccc4OC)CC3)ccc21 19369772 OOZDSRWBUABRDG-UHFFFAOYSA-N 443.591 5.149 0 50 IKAA Cc1ccc(-c2csc(N3N=C(c4cccs4)C[C@@H]3c3ccc4c(c3)OCO4)n2)cc1 35325054 QIWDMXKNKBCEMB-HXUWFJFHSA-N 445.569 6.264 0 50 IKAA COC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H]([C@H](C)CCCC(C)C)[C@]4(C)CC[C@H]32)C1 256980732 WHMGDIMLSAAHJQ-GINCOIQFSA-N 444.700 8.179 0 50 IKAA Cc1c(Cl)nc(CC(C)C)[nH]c1=NC[C@@H]1CCCCN(C(=O)C23CCC(CC2)CC3)C1 1875338296 SEFMFIPJTWAHHK-CMAULLTDSA-N 447.067 5.070 0 50 IKAA Cc1ccc(NC(=O)c2cc(NC(=O)Cc3ccccc3)ccc2N2CCCCC2)cc1 1149353 NORGTZMLIUIPPB-UHFFFAOYSA-N 427.548 5.419 0 50 IKAA COC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C 1234065 XCWLUBXIVHAZQZ-HSZRJFAPSA-N 445.625 5.119 0 50 IKAA Cc1ccc(C(=O)N[C@H](Nc2ccccc2C(F)(F)F)C(Cl)(Cl)Cl)cc1 2054949 IDSGSEPEHNMAIF-HNNXBMFYSA-N 425.665 5.552 0 50 IKAA CCOc1ccc(-c2cc(C(=O)OCC(=O)c3ccccc3Cl)c3ccccc3n2)cc1 2079700 SSPIVDIZGVMZPI-UHFFFAOYSA-N 445.902 5.994 0 50 IKAA Cc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(C)cc(C)c4o3)c2C)cc1 2122075 RZHCGVPNKAYRGF-UHFFFAOYSA-N 429.545 5.855 0 50 IKAA CCc1ccccc1NC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc12 2811440 PHFLZBYKDYPQID-UHFFFAOYSA-N 428.389 5.369 0 50 IKAA CC(C)c1ccc2oc(-c3cccc(NC(=O)c4ccccc4Br)c3)nc2c1 2938336 QKEPAJYDLCXBRK-UHFFFAOYSA-N 435.321 6.633 0 50 IKAA Cc1cc2nn(-c3ccccc3)nc2cc1NC(=O)c1cccc(OCc2ccccc2)c1 2970860 CVAKCMRMKRTQMZ-UHFFFAOYSA-N 434.499 5.560 0 50 IKAA O=C(Nc1ccc(Cl)cc1C(F)(F)F)c1cccc(I)c1 3000163 AUUXCEGINDSQIE-UHFFFAOYSA-N 425.575 5.216 0 50 IKAA O=C(NCCCCc1ccccc1)c1ccccc1C(=O)NCCCCc1ccccc1 4614072 MVYCDRDJCSLSIP-UHFFFAOYSA-N 428.576 5.192 0 50 IKAA C[C@H](c1ccccc1)N(CC[C@@H](c1ccccc1)[C@@H]1CCOC(C)(C)C1)C(=O)c1ccco1 8682751 XQPMDJXRXKQOOF-RCXJIHSJSA-N 445.603 6.862 0 50 IKAA CC1(C)Cc2c(c(-c3ccccc3)nc3oc(C(=O)c4ccc(Cl)cc4)c(N)c23)CO1 8926240 ACAWZOKJJBTCIP-UHFFFAOYSA-N 432.907 5.813 0 50 IKAA Cc1ccc(C)c(-c2csc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)O)c2C(=O)OC(C)C)c1 19638726 FNIQUPYBPLSIFG-SJORKVTESA-N 443.565 5.427 0 50 IKAA COc1cccc(NC(=O)c2cc3c(C(F)(F)F)nn(-c4ccccc4)c3s2)c1OC 20615953 VZGJTNLSAGIRSD-UHFFFAOYSA-N 447.438 5.375 0 50 IKAA COc1ccc(Cl)cc1-c1cc2c(c(OC)c1)OCCN(Cc1sccc1C)C2 55281714 ZMHXPLVPBVKBMB-UHFFFAOYSA-N 429.969 5.789 0 50 IKAA Cc1cccc(C)c1-n1nnnc1[C@H](C(C)C)N(Cc1ccccc1)Cc1ccccc1 55442323 DMEMYLLRKCXLBX-VWLOTQADSA-N 425.580 5.679 0 50 IKAA N=C1C(c2nc(-c3ccccc3)cs2)=C(O)CN1CCCc1nc(-c2ccccc2)no1 252536360 IGKQZFHQWJJXBU-UHFFFAOYSA-N 443.532 5.055 0 50 IKAA CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 257350012 UBLNLUPLUKPSPP-UJZGQTOSSA-N 428.745 8.105 0 50 IKAA Cc1nc(-c2ccccc2)sc1C(=O)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]21 299754398 JBYMGGHUFOKKPL-MLCQCVOFSA-N 433.621 5.154 0 50 IKAA biogenic O=C(c1cc(C2CC2)nc2ccc(Cl)cc12)N1CCC(n2c(O)nc3ccccc32)CC1 434216551 MKRNCTMHCVWLCC-UHFFFAOYSA-N 446.938 5.298 0 50 IKAA Cc1ccc(NC(=O)c2cnn(-c3ccccc3)c2NC(=O)c2ccccc2F)cc1C 751920 YFHHDZMAQRGAOV-UHFFFAOYSA-N 428.467 5.133 0 50 IKAA CCOC(=O)c1c(NC(=O)COc2ccc(C)cc2C(C)(C)C)sc(C(C)=O)c1C 839333 LXYXECSXFVBTHR-UHFFFAOYSA-N 431.554 5.059 0 50 IKAA CCc1ccc(NC(=O)CSc2nnc(COc3ccc(C(C)C)cc3)n2CC)cc1 1142413 RNBIESXMRNZAAK-UHFFFAOYSA-N 438.597 5.294 0 50 IKAA CC(=O)Oc1ccccc1C(=O)Oc1ccc2c(c1)c(C(C)=O)c(C)n2Cc1ccccc1 1193426 KNCJJOZBUVDEBU-UHFFFAOYSA-N 441.483 5.345 0 50 IKAA CCOC(=O)c1c(C)n(C)c2c1cc(O)c1c2c(-c2ccccc2)nn1-c1ccccc1 1196090 OZFHHGNIMPSMIY-UHFFFAOYSA-N 425.488 5.375 0 50 IKAA Cc1c(NC(=O)c2ccc(Br)o2)cccc1-c1nc2cc(Cl)ccc2o1 1212899 VBECZLJXICQZIP-UHFFFAOYSA-N 431.673 6.064 0 50 IKAA O=C(Nc1cc2c(cc1C(=O)c1ccccc1Cl)OCCO2)c1ccc(Cl)cc1 1233896 ATVNCFCYSLIUEA-UHFFFAOYSA-N 428.271 5.248 0 50 IKAA CCCOc1cccc(-c2cc(C(=O)NCc3ccc4c(c3)OCO4)c3ccccc3n2)c1 2759617 SHFNODMOCTVQST-UHFFFAOYSA-N 440.499 5.349 0 50 IKAA O=C(NC(=S)Nc1cc(Cl)c(Cl)cc1Cl)c1cccc(Br)c1 2979747 QADCDPUSIBAXRD-UHFFFAOYSA-N 438.561 5.536 0 50 IKAA CCc1ccc(O[C@H](C)C(=O)Nc2nnc(SCc3ccc(Cl)cc3)s2)cc1 3017820 HVEWGJFSYJPELD-CYBMUJFWSA-N 433.986 5.452 0 50 IKAA Cc1ccc(S(=O)(=O)N[C@@H]2c3cccc4cccc(c34)[C@H]2Sc2ccccn2)cc1 6244537 HUFOBPILAZTOQT-DNQXCXABSA-N 432.570 5.410 0 50 IKAA Cc1ccc(N2C(=O)[C@H]3Cc4c([nH]c5ccccc45)[C@@H](c4ccccc4)N3C2=S)c(C)c1 9033799 NEPOQNDEHSXVGG-ILBGXUMGSA-N 437.568 5.433 0 50 IKAA biogenic COc1cc(C(=O)Nc2ccc(-c3cc4ccccc4oc3=O)c(C)c2)cc(OC)c1OC 9972142 QGIHQWABIXVQTP-UHFFFAOYSA-N 445.471 5.047 0 50 IKAA COc1ccc(OC)c(-c2nc(CN3CCC[C@H](COc4cccc(F)c4)C3)c(C)o2)c1 11817975 JELHWQANQIKVNZ-SFHVURJKSA-N 440.515 5.097 0 50 IKAA COc1cc(OC)c(CNc2nc(C)c(-c3ccn(C4CCCC4)n3)s2)c(OC)c1 12203356 VSSXYUMMJBJYBO-UHFFFAOYSA-N 428.558 5.068 0 50 IKAA Cc1ccccc1CCN1CCC(CN(C(=O)c2cc(C(C)C)no2)C2CCCC2)CC1 14971179 RMPLYPPLRKLKOV-UHFFFAOYSA-N 437.628 5.446 0 50 IKAA CN(Cc1nnc(SCc2ccncc2)n1-c1cccc(Cl)c1)C[C@H]1CC=CCC1 15004724 FASFSPXPLBGUNO-SFHVURJKSA-N 440.016 5.396 0 50 IKAA CCOc1ccccc1Nc1nnc(-c2cc3ccc(N(CC)CC)cc3oc2=O)s1 16116060 LSSXGDDVUKRGMA-UHFFFAOYSA-N 436.537 5.300 0 50 IKAA O[C@@H](c1cc(C23CC4CC(CC(C4)C2)C3)nc2c(Cl)cc(Cl)cc12)[C@@H]1CCCCN1 32023169 YNGQUUFYBFKLNH-AZPABKSGSA-N 445.434 6.185 0 50 IKAA Cc1ccc(C2=NN(C(=O)CSC(=S)N3CCCC3)[C@@H](c3ccccc3)C2)cc1C 35920426 NTHVFJGJGXMHQA-JOCHJYFZSA-N 437.634 5.095 0 50 IKAA COc1ccc(COCCC(C)(C)CC(=O)[C@@H](C)C[Si](C)(C)c2ccccc2)cc1 169836828 JOLSAXSKMJUSQJ-NRFANRHFSA-N 426.673 5.839 0 50 IKAA FC(F)(F)c1ccc(Nc2nc(-c3c(C(F)(F)F)nc4ccccn34)cs2)cc1 210522261 KYPPJHVEENIEGO-UHFFFAOYSA-N 428.361 6.239 0 50 IKAA CC(=O)[C@]12C(=O)Oc3ccc4ccccc4c3[C@@H]1[C@]2(C)C(=O)c1ccc(Br)cc1 245238043 DFIXEEFDUMGXRH-AGILITTLSA-N 449.300 5.083 0 50 IKAA CCOc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2cccc(Cl)c2)cc1 248379483 MYZOPMPZJVTFQF-UPVQGACJSA-N 439.342 6.634 0 50 IKAA CCC1(CC)C(=O)CC[C@@]2(C)C1=CC[C@@H]1[C@H]3CC[C@@H]([C@H](C)CCCC(C)C)[C@]3(C)CC[C@H]12 257349406 NYYBWRGTXVHQCX-AVQVIWJRSA-N 440.756 9.013 0 50 IKAA CC1(C)[C@@H]2C[C@@H]1CC1=C2[C@@]2(C)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@@]1(C)[C@H]2[Si](C)(C)C 257355675 BYKMOYRAJUZBKE-IQSJBDEASA-N 433.668 5.903 0 50 IKAA O=C(N[C@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl)c1c(F)cccc1F 2325825455 QHMMDOUUODNMOG-OAQYLSRUSA-N 434.269 5.726 0 50 IKAA COc1ccc(C(=O)Nc2ccc(F)cc2C)cc1COc1ccc(Br)cc1 651445 COBSMKBICLXFJA-UHFFFAOYSA-N 444.300 5.737 0 50 IKAA COc1cc(C(=O)Nc2ccc(-c3nc4cc(Cl)ccc4o3)cc2)cc(OC)c1OC 989609 FUKCHKJLVGUURL-UHFFFAOYSA-N 438.867 5.426 0 50 IKAA COc1ccc2ccc(OC)c(/C=C3\SC(=O)N(c4ccc(Cl)cc4)C3=O)c2c1 1011673 MKGLMANLNJUOLI-NDENLUEZSA-N 425.893 5.751 0 50 IKAA O=C(c1cc(-c2ccccn2)nc2ccc(Br)cc12)N1CCc2ccccc2C1 1073326 XOQCCAVJGGBFMX-UHFFFAOYSA-N 444.332 5.258 0 50 IKAA Cc1cccc(NC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)c1C 1149116 SLIIPDBUNZSCFO-UHFFFAOYSA-N 442.968 5.175 0 50 IKAA Cc1cc(Cl)ccc1OCc1nnc(NC(=O)Nc2ccc(Cl)c(Cl)c2)s1 1302109 LCTWVIYNECCRKN-UHFFFAOYSA-N 443.743 6.030 0 50 IKAA CCOC(=O)c1c(NC(=O)COc2ccccc2C(C)(C)C)sc2c1CC[C@@H](C)C2 1807810 DTMFNTJJPUDQHI-OAHLLOKOSA-N 429.582 5.365 0 50 IKAA CC(C)c1ccc([C@H](CC(=O)c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1 2277834 XPDCXXLHFKVSRA-DEOSSOPVSA-N 426.965 6.251 0 50 IKAA CCCCC(=O)N(c1ccc(OC)cc1)c1nc(-c2ccc(Cl)cc2)c(CC)s1 2838762 OVGAZZJNBILHIC-UHFFFAOYSA-N 428.985 6.889 0 50 IKAA COc1ccc(/C=C(/C(=O)N(Cc2ccccc2)Cc2ccccc2)c2ccccc2)cc1 2989575 AUJQGKPTSNUMAB-XHLNEMQHSA-N 433.551 6.465 0 50 IKAA Cc1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(F)cc3)N(CCC3=CCCCC3)C2=O)cc1 8599577 GGIQWTJMDYRQNX-QHCPKHFHSA-N 449.526 5.191 0 50 IKAA O=C(Nc1ccc(N2CCCCC2)c(Cl)c1)c1cc(Br)ccc1Cl 9679149 CCJGYSNMLGGNEI-UHFFFAOYSA-N 428.157 5.999 0 50 IKAA Cc1cccc(-c2nc3c(C)cccc3cc2CN(CCN(C)C)C(=O)c2cncs2)c1 12243583 RBHJSYTZJZJVMU-UHFFFAOYSA-N 444.604 5.179 0 50 IKAA CCCCSc1nnc2c(n1)O[C@H](c1cc3c(cc1Cl)OCO3)Nc1ccccc1-2 15016236 MWVMDAGVBGIUBL-LJQANCHMSA-N 442.928 5.316 0 50 IKAA Clc1cccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)c1 25577524 WHRLBIAQBSSTIG-AZGAKELHSA-N 445.349 7.389 0 50 IKAA COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)Nc2ccc(F)c([C@@H](C)O)c2)cc1 253418130 JVTVKULBDJEZDP-QGZVFWFLSA-N 445.494 5.052 0 50 IKAA CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ncc(-c2cnccn2)s1 1875274120 JKCQBVZSLBJADL-UHFFFAOYSA-N 446.536 5.729 0 50 IKAA COc1ccc(CN(CC[C@@H](c2ccc(OC)cc2)[C@H]2CCOC(C)(C)C2)C(C)=O)cc1 856810 JZJXLQRTVTVFDE-OZXSUGGESA-N 439.596 5.431 0 50 IKAA biogenic Cc1cccc(C)c1NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)Oc1ccccc1 871695 ODTNWLKARKJDBK-HSZRJFAPSA-N 427.504 5.123 0 50 IKAA O=C(Oc1cccc(NC(=O)c2ccccc2Cl)c1)c1ccc(Br)cc1 888018 QXBFDBDVGRUHSM-UHFFFAOYSA-N 430.685 5.574 0 50 IKAA CCOc1cc(-c2nc(-c3cc4ccccc4nc3OC)no2)cc(OCC)c1OCC 1051059 BOVSMBNVBAREAH-UHFFFAOYSA-N 435.480 5.157 0 50 IKAA Cc1cc(C)c2nc(-c3ccccn3)cc(C(=O)N3c4ccc(F)cc4CC[C@@H]3C)c2c1 1068419 HBXYFHSRLZDIFD-SFHVURJKSA-N 425.507 6.034 0 50 IKAA COc1cccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4o3)ccc2Cl)c1 1174579 VJPJJFYDVIEQAV-UHFFFAOYSA-N 437.908 5.284 0 50 IKAA O=C(Cc1ccccc1)Nc1ccc(Oc2ccc(NC(=O)Cc3ccccc3)cc2)cc1 1227776 YZOIUWABEAVQHW-UHFFFAOYSA-N 436.511 5.841 0 50 IKAA COc1ccccc1C(=O)NC(=S)Nc1cccc(-c2nc3ccccc3s2)c1C 2064419 WYMLLBGVWJNYQN-UHFFFAOYSA-N 433.558 5.407 0 50 IKAA O=C(Cn1cnc2ccc(Cl)cc2c1=O)Nc1cc(Cl)ccc1Oc1ccccc1 2529403 XJIAQMQJLRJYRN-UHFFFAOYSA-N 440.286 5.134 0 50 IKAA O=C(Nc1ccc(CN2CCCCC2)cc1)c1cccc(COc2ccc(Cl)cc2)c1 2771803 IVFXWRBLNQJPOG-UHFFFAOYSA-N 434.967 6.157 0 50 IKAA C[C@H]1SC2(CCC(C(C)(C)C)CC2)N(c2ccc(I)cc2)C1=O 3622468 GENVCRXISUNFSZ-VFPJAPOESA-N 443.394 5.692 0 50 IKAA CCCCOC(=O)c1ccc(NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)cc1 4628338 MVZVQIAHZQVFAZ-UHFFFAOYSA-N 429.513 5.092 0 50 IKAA COc1ccc(-c2cn3c(n2)sc2cc(C(=O)NCCCc4ccccc4)ccc23)cc1 8588687 IRGWBLIRPPXVAR-UHFFFAOYSA-N 441.556 5.587 0 50 IKAA biogenic CC1(C)CC(=O)c2cc3c(N)c(C(=O)Nc4ccccc4C(F)(F)F)sc3nc2C1 9076185 APQKMQDHVQNYFR-UHFFFAOYSA-N 433.455 5.305 0 50 IKAA COc1ccc(Br)cc1C(=O)Nc1ccc(-c2nc3cc(C)ccc3[nH]2)cc1 9095040 UHMDYXFMZYVZCK-UHFFFAOYSA-N 436.309 5.562 0 50 IKAA Cc1csc(SCC(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2c2ccccc2F)n1 11945006 NGGPAXCNIIFRIX-QFIPXVFZSA-N 437.565 5.338 0 50 IKAA O=C(Nc1ccc(Br)cc1Cl)c1sc2cc(Cl)ccc2c1Cl 12855461 QOLLAPRVBBBXQI-UHFFFAOYSA-N 435.557 6.876 0 50 IKAA CCOc1ccc(-c2noc(CCC(=O)Nc3ccccc3C(F)(F)F)n2)cc1OCC 13494720 LORNRGLEMNBBNA-UHFFFAOYSA-N 449.429 5.124 0 50 IKAA Fc1ccc(C2=NN3[C@H](c4ccc(F)cc4)Oc4ccc(Br)cc4[C@H]3C2)cc1 17281945 GEUGYXBZEIABAQ-IRLDBZIGSA-N 441.275 5.970 0 50 IKAA Cc1c(C)c(C)c(CS(=O)(=O)CCC(=O)c2ccc(Br)cc2)c(C)c1C 25761673 WUWZBQZSYABOLU-UHFFFAOYSA-N 437.399 5.179 0 50 IKAA Cc1ncsc1C(=O)N1N=C2/C(=C/c3cccs3)C[C@H](C)C[C@@H]2[C@@H]1c1cccs1 169620063 VEDPLASXZAZMKR-VYSAHACMSA-N 439.631 6.257 0 50 IKAA c1ccc(-c2csc3nc(-c4cccs4)nc(NC[C@]4(C5CC5)CCNC4)c23)cc1 1875339428 JJZHIZFHJHVIKE-DEOSSOPVSA-N 432.618 5.888 0 50 IKAA O=C(Nc1ccc(NCc2cnn(-c3ccccc3)c2Cl)cc1)OCc1ccccc1 1875359027 RFVRRYRSDBSFFY-UHFFFAOYSA-N 432.911 5.887 0 50 IKAA CCc1ccccc1N(CC(=O)Nc1cccc(C)c1C)S(=O)(=O)c1ccc(C)cc1 1115957 VICMARODJRXJIT-UHFFFAOYSA-N 436.577 5.008 0 50 IKAA COc1cc2sc(NC(=O)[C@H](C)Oc3ccc(Cl)cc3Cl)nc2cc1Cl 1116253 KRSOMWMGDLDVOF-QMMMGPOBSA-N 431.728 5.671 0 50 IKAA COc1ccc(CSc2nnc(SCC(=O)Nc3ccc(Cl)cc3)s2)cc1 1130466 ZXORZZWAINWXFX-UHFFFAOYSA-N 437.999 5.223 0 50 IKAA O=C(COc1ccccc1Cl)Nc1ncc(Cc2ccc(Cl)c(Cl)c2)s1 1220124 MTQKUUXQTCRRRM-UHFFFAOYSA-N 427.740 5.712 0 50 IKAA Cc1ccc(-n2c(SCc3ccccc3F)nc3sc4c(c3c2=O)CCCC4)cc1 1825316 OBNSDYGNYXSJGK-UHFFFAOYSA-N 436.577 6.066 0 50 IKAA CCOc1ccc([C@@H]2C[C@H](c3ccc(OCc4ccccc4)cc3)n3ncnc3N2)cc1 2487943 SIFZMSXCJIDILV-LOSJGSFVSA-N 426.520 5.402 0 50 IKAA Cc1ccc(-c2nc3cc(NC(=O)c4cncc(Br)c4)ccc3o2)c(Cl)c1 2857743 HGBUXOFBWFVICJ-UHFFFAOYSA-N 442.700 5.866 0 50 IKAA CCN(CC)CCC[C@H](C)NC(=O)c1c(NC(=O)c2ccccc2)sc2c1CCCC2 3142951 UJDINNKEDFGRQP-SFHVURJKSA-N 441.641 5.120 0 50 IKAA CCc1ccc(-c2csc(N3N=C(c4cccs4)C[C@@H]3c3ccc(F)cc3)n2)cc1 8407313 PSIAACSFRKOOEL-JOCHJYFZSA-N 433.577 6.929 0 50 IKAA Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)COc1ccc(Cl)cc1Cl 8590621 NIVSHDOWCUXCCG-UHFFFAOYSA-N 426.303 5.863 0 50 IKAA Cc1ccccc1CN1CCC(CNc2ncnc3onc(-c4ccc(F)cc4)c23)CC1 8595397 ZCKPROQHYWJFMV-UHFFFAOYSA-N 431.515 5.056 0 50 IKAA COc1ccc(CCNC(=O)c2oc(-c3cc(Cl)ccc3Cl)cc2C)cc1OC 9494960 XIOMPFFCPOQMFI-UHFFFAOYSA-N 434.319 5.552 0 50 IKAA O=C(Nc1cccc(-c2cc3ccccc3[nH]2)c1)[C@H]1CCCN(C(=O)c2ccccc2F)C1 12301453 ZJKSJSGNNYMYGB-FQEVSTJZSA-N 441.506 5.465 0 50 IKAA COc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)ccc1OC(=O)c1cccc(C)c1 13517264 JVLXCTATDQZTEU-JCMHNJIXSA-N 445.496 5.464 0 50 IKAA CSc1cccc(NC(=O)N2CCC(CCC(=O)N(C)Cc3ccccc3)CC2)c1 14981472 IMVWTWJOUKYLNH-UHFFFAOYSA-N 425.598 5.091 0 50 IKAA CCOc1ccc(NC(=O)Nc2nnc(COc3ccc([C@H](C)CC)cc3)s2)cc1 16945776 PBLFNJXRFKONOW-OAHLLOKOSA-N 426.542 5.673 0 50 IKAA CCn1c(SCc2c(Cl)cccc2Cl)nc2sc3c(c2c1=O)CCN(C)C3 20330252 KLLHWSCRNDWOBA-UHFFFAOYSA-N 440.421 5.065 0 50 IKAA O=c1c2ccccc2ncn1C[C@H]1CC[C@H](C(=O)Nc2ccc(Cl)cc2Cl)CC1 238901752 MLHPJDNJFWFVHE-SHTZXODSSA-N 430.335 5.148 0 50 IKAA O=C(Oc1ccccc1-c1ccccc1)c1cccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1 239173965 PAASGCQYBMQREW-QKFIJCJASA-N 437.495 5.108 0 50 IKAA O=S(=O)(c1ccccc1)N1N=C(c2ccsc2)C[C@@H]1c1ccc(Br)cc1 241515745 OHQXKTDEGCJFAP-LJQANCHMSA-N 447.379 5.051 0 50 IKAA CCCSC1=NC2(CCN(C(=O)Nc3ccc(Cl)cc3)CC2)N=C1c1ccccc1 263615292 BQMRNWITOAFTGC-UHFFFAOYSA-N 441.000 5.709 0 50 IKAA Cc1cccc(C(=O)N2c3cc4c(cc3-c3c(ssc3=S)C2(C)C)OCCO4)c1 334161284 YIEBEROXAIGDOB-UHFFFAOYSA-N 441.599 6.181 0 50 IKAA CCCCCC[C@H](C)Oc1c(F)cc([C@H]2CC[C@H]([C@H]3CC[C@H](CCC)CC3)CC2)cc1F 642771945 VDXVHNIYCHTFIC-KEOOTSPTSA-N 448.682 9.583 0 50 IKAA O=C(c1ccccc1)N(Cc1ccc(OCc2ccc(Cl)cc2)cc1)c1ccccn1 1857799447 CUNOGBSFGYGYFU-UHFFFAOYSA-N 428.919 6.161 0 50 IKAA CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(-n2cnnc2)cc1 1875272749 JDLUBHNPPITJSO-UHFFFAOYSA-N 428.496 5.396 0 50 IKAA CC(C)(C)n1cc(C(=O)OC[C@@H]2CCCC[C@H]2C(F)(F)F)c(-c2ccccc2Cl)n1 1875343154 FAONHLNZWGFMSM-WMLDXEAASA-N 442.909 6.484 0 50 IKAA O=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1cc(-c2ccc3ccccc3c2)on1 2050025120 UOWVCBDTRHMPMW-UHFFFAOYSA-N 447.519 7.024 0 50 IKAA C[C@]1(Cc2ccc(F)c(C(F)(F)F)c2)CCCN1C(=O)c1cc(O)nc2ccccc12 2325869366 KTUVDHAUVKGQKA-JOCHJYFZSA-N 432.417 5.336 0 50 IKAA CCOC(=O)c1c(NC(=O)c2cc(OC)cc(OC)c2)sc(C)c1-c1ccc(F)cc1 675821 AXTGHYTWDJJMSK-UHFFFAOYSA-N 443.496 5.309 0 50 IKAA CCc1ccc(OCC(=O)Nc2ccc(Nc3ccccc3)cc2)c(Br)c1 676539 PDAXIKPVKZUIKK-UHFFFAOYSA-N 425.326 5.773 0 50 IKAA CC1(C)C[C@H](n2c(SCC(=O)c3ccc(Cl)cc3)nc3ccccc3c2=O)CCO1 822730 BGHAAGGQIMUZPS-QGZVFWFLSA-N 442.968 5.155 0 50 IKAA CCc1cccc(C)c1NC(=O)[C@@H](C)Oc1ccc(C(=O)Nc2cccc(C)c2C)cc1 937756 CZEIQYUOSGRWGO-HXUWFJFHSA-N 430.548 5.833 0 50 IKAA Cc1cccc(Oc2coc3cc(OCC(=O)Nc4ccc(Cl)cc4)ccc3c2=O)c1 958121 BKCWXWKIVPBELH-UHFFFAOYSA-N 435.863 5.565 0 50 IKAA COc1ccccc1Oc1ccc2c(c1)C(=O)N(c1ccc(Cc3ccncc3)cc1)C2=O 1139013 KEPXJVZNBIZFNF-UHFFFAOYSA-N 436.467 5.274 0 50 IKAA COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccc(Cl)c4)ccc3o2)cc1 1169730 KIVBJNUDURGADL-UHFFFAOYSA-N 437.908 5.284 0 50 IKAA CCc1nnc(NC(=O)c2c(C)c(-c3ccc(Cl)cc3Cl)nc3ccccc23)s1 2736560 ZLFGRNSUKIFRSP-UHFFFAOYSA-N 443.359 6.183 0 50 IKAA Cc1cccc(C)c1NC(=O)c1c(NC(=O)c2ccc(F)cc2)sc2c1CC[C@@H](C)C2 2825553 XULLGTFBEMDDPN-CQSZACIVSA-N 436.552 6.133 0 50 IKAA O=C(CSc1nnc(-c2cccc(Br)c2)o1)c1ccc2c(c1)CCCC2 3000262 LYIXBXHVDKNYFZ-UHFFFAOYSA-N 429.339 5.353 0 50 IKAA Clc1ccc2c(c1)[C@H]1CC(c3cccs3)=NN1[C@@H](c1ccc(Br)cc1)O2 8426569 ZNTXVVJENFSVJT-YLJYHZDGSA-N 445.769 6.406 0 50 IKAA O=C(Nc1sc2c(c1C(=O)Nc1ccccc1Cl)CCCC2)c1ccccc1F 8589903 LVRZINSYVDHYGP-UHFFFAOYSA-N 428.916 5.924 0 50 IKAA CNC(=O)c1sc(N2N=C3/C(=C/c4ccccc4)CCC[C@@H]3[C@H]2c2ccccc2)nc1C 8686056 FCHAMQYISDHWJM-JJLQIIEPSA-N 442.588 5.612 0 50 IKAA CN1C(=O)/C(=C/c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)N(C)C1=S 9296066 KAVHVXKMRWXXRF-OCKHKDLRSA-N 430.360 5.026 0 50 IKAA O=C(CSc1ccccn1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccccc1Cl 11874693 RCKJLHNXKGEFFP-DEOSSOPVSA-N 433.964 5.483 0 50 IKAA COC[C@@H](C)Oc1cccc(CN(C(=O)c2cccc(-c3cccc(F)c3)c2)C2CC2)c1 11999778 YDZDYPKCKNNIEL-LJQANCHMSA-N 433.523 5.711 0 50 IKAA CCC(=O)N1CCC[C@@H](COc2cccc(CN3CCC(Cc4ccccc4)CC3)c2)C1 12126741 KZGAZXQKRLQHEH-AREMUKBSSA-N 434.624 5.169 0 50 IKAA COc1ccc(NC(=O)CC[C@H]2CCCN(C(=O)c3cccc(Cl)c3F)C2)c(C)c1 12298508 KGBKYNFRPVKSAM-MRXNPFEDSA-N 432.923 5.067 0 50 IKAA CCOC(=O)c1ccc(/N=c2\oc3ccc(OC)cc3cc2-c2nc3ccccc3[nH]2)cc1 12917510 CCYIGQNCLXTSGT-RFBIWTDZSA-N 439.471 5.394 0 50 IKAA C[C@H](Cc1cccs1)NC(=O)CC[C@]1(Cc2ccc(-c3ccccc3)cc2)CCC(=O)N1 14964815 LPUYXFSZSBRGIR-NFQMXDRXSA-N 446.616 5.134 0 50 IKAA COc1cc(OC)cc(C2=NN(C(=O)c3ccccc3Cl)[C@H](c3ccc(C)cc3)C2)c1 170615692 JAQFPDWWOYDSEW-DEOSSOPVSA-N 434.923 5.657 0 50 IKAA C[C@]12C(=O)N(CCC3=CCCCC3)C(=O)[C@@H]1[C@H](c1ccccc1)C=C[C@H]2c1ccccc1 245238286 IRKARXPTWCTTMK-KPARNRDPSA-N 425.572 6.006 0 50 IKAA O=C(Nc1nc(-c2cccc(C(F)(F)F)c2)cs1)c1ccc(Br)cc1 1875303530 CEYSBZUOPXGTAS-UHFFFAOYSA-N 427.245 5.844 0 50 IKAA CCOc1ccccc1-c1nn(C(C)(C)C)cc1C(=O)N1CCc2cccc(CC)c2C1 1875343649 PNLAUVMGRBQFJD-UHFFFAOYSA-N 431.580 5.465 0 50 IKAA C[C@@H](NC(=O)CCc1nc2cccc(F)c2[nH]1)c1ccc(OCc2ccc(F)cc2)cc1 2325860881 XZIKUSJQPRDFCK-MRXNPFEDSA-N 435.474 5.230 0 50 IKAA COC(=O)c1c(NC(=O)Cc2c(F)cccc2Cl)sc(C)c1-c1ccc(OC)cc1 648343 XUQIJHIYKFGSDX-UHFFFAOYSA-N 447.915 5.492 0 50 IKAA O=C(NCc1ccc(F)cc1)c1cc(-c2ccccc2)nc2ccc(Br)cc12 685731 XBPVRHWXMFLLRI-UHFFFAOYSA-N 435.296 5.733 0 50 IKAA COc1ccc(N2C(=O)c3ccc(C(=O)O[C@@H]4C[C@H](C)CC[C@H]4C(C)C)cc3C2=O)cc1 1009498 PMZPXWIWNLLLIZ-NIJIEXERSA-N 435.520 5.113 0 50 IKAA biogenic COc1cc(C(=O)Nc2ccc(F)cc2)cc(Br)c1OCc1ccccc1 1071772 VYDADOPYIHZWQS-UHFFFAOYSA-N 430.273 5.428 0 50 IKAA Cc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 1119201 KLWQDZHPLXCDOJ-UHFFFAOYSA-N 440.878 5.287 0 50 IKAA O=C(CSc1nc2ccccc2s1)Nc1nc(-c2ccccc2)c(-c2ccccc2)o1 1260298 RXJKSHFANNLCIS-UHFFFAOYSA-N 443.553 6.349 0 50 IKAA Cc1ccccc1-n1c(=O)c2c3c(sc2n2c(SCCC(C)C)nnc12)CCCC3 2309312 OBOLXWMYAPWYDW-UHFFFAOYSA-N 438.622 5.420 0 50 IKAA COc1ccc(C(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(Cl)cc2)cc1 2998506 BVHXQIQAXFLBSY-UHFFFAOYSA-N 435.936 5.571 0 50 IKAA COc1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1 6212939 YHSVFZPPUSNPEN-UHFFFAOYSA-N 438.549 5.046 0 50 IKAA CC1=C(C(=O)OCC2CCCCC2)[C@@H](c2ccccc2OCc2ccccc2)NC(=O)N1 8407987 KGZGREMIGCIBBO-XMMPIXPASA-N 434.536 5.017 0 50 IKAA Cc1nc2c(-c3ccc(F)cc3)c(C)nn2c(C)c1CCC(=O)Nc1ccc(F)cc1F 9609338 BSZBREUNJIGSFB-UHFFFAOYSA-N 438.453 5.310 0 50 IKAA CCCCN(C)Cc1ccc2c(NC(=O)c3ccccc3Cl)c(C(=O)OC)sc2n1 12152288 FWMMVHHBYOVBMN-UHFFFAOYSA-N 445.972 5.221 0 50 IKAA Cc1nc(NCc2cc3c(cc2Cl)OCO3)sc1-c1ccn(Cc2ccsc2)n1 12213909 JCDBBCVUPBCNKL-UHFFFAOYSA-N 444.969 5.419 0 50 IKAA COc1cccc(-c2nc(CN3CCc4c([nH]c5ccccc45)[C@H]3C(C)C)c(C)o2)c1OC 12589063 SQAXSMYUDBJCCY-RUZDIDTESA-N 445.563 5.904 0 50 IKAA COc1cccc(CN2CCOc3c(cc(-c4ccccc4C)cc3O[C@@H]3CCOC3)C2)c1 15001908 FYTMBKQUIWTAJH-RUZDIDTESA-N 445.559 5.233 0 50 IKAA CCCCOc1ccc(-c2n[nH]c(SCc3ccc(OC)c(Br)c3)n2)cc1 16361400 LGIXYWAJGBKLDJ-UHFFFAOYSA-N 448.386 5.714 0 50 IKAA O=c1[nH]c(=S)n(C2CCCC2)c2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)c12 20604073 BFGIUOXXNUVGJD-UHFFFAOYSA-N 425.863 5.908 0 50 IKAA Cc1c(CCNC2CCN(CCc3ccccc3)CC2)c2ccccc2n1-c1ccccc1 22077859 ITJKNJOTDGFCEL-UHFFFAOYSA-N 437.631 5.778 0 50 IKAA Cc1ccc(C)c(N2CCN(Cc3nc(C(c4ccccc4)c4ccccc4)no3)CC2)c1 55089623 GCULGFKUXVHPGE-UHFFFAOYSA-N 438.575 5.189 0 50 IKAA C[C@H]1CCC[C@@H](C)N1C(=O)c1nn2c(c1Cl)N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F 101939701 OZMKOAJSAFGHAK-LQKXBSAESA-N 440.897 5.600 0 50 IKAA CN1c2cc(C(=O)Nc3ccc(Oc4ccccc4)cc3)ccc2C(=O)N2CCCC[C@@H]21 169766613 GZHJHQFCCRCJTF-XMMPIXPASA-N 427.504 5.133 0 50 IKAA COc1ccc(OC)c([C@H](C)NC(=O)CC23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)c1 222006128 LLVUGFIDXDJACL-NFJMJWFLSA-N 436.390 5.005 0 50 IKAA O=C(/C=C\c1ccc(Cl)cc1)N1N=C2/C(=C\c3ccco3)CCC[C@@H]2[C@@H]1c1ccco1 229195196 CJQKVTCNZNGYMR-CSLVCYLTSA-N 432.907 6.362 0 50 IKAA C[C@H]1[C@@H](c2ccc(Cl)cc2)N[C@@H](c2ccc(Cl)cc2)[C@@H](C)[C@]1(O)Cc1ccccc1 252320700 NATCMOXDTBVZOU-YWLJCOKJSA-N 440.414 6.625 0 50 IKAA COc1cccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(Cl)cc5)coc4c32)c1 253410294 NEAQKEYQXPADDA-KRWDZBQOSA-N 448.858 5.269 0 50 IKAA biogenic COc1cccc2cc([C@H]3CC(c4cccc(C)c4)=NN3C(=O)c3ccco3)c(Cl)nc12 328597206 FSGRKYNODRDVQV-HXUWFJFHSA-N 445.906 5.790 0 50 IKAA O=C(N[C@H](c1ccccc1)c1cc(Cl)cc(Cl)c1)[C@H]1C[C@@]12C(=O)Nc1ccccc12 1875347059 PUHYUQBLIODNSU-ZYKOEDHHSA-N 437.326 5.109 0 50 IKAA O=C(N[C@@H](Nc1ccc(Br)cc1)C(Cl)(Cl)Cl)c1cccs1 824912 UNZBGBLFOCIRPH-GFCCVEGCSA-N 428.566 5.049 0 50 IKAA CCOC(=O)c1c(C)oc2cc(Br)c(OCc3ccc(C(=O)OC)cc3)cc12 1156084 JXMOHNHULNTBII-UHFFFAOYSA-N 447.281 5.046 0 50 IKAA biogenic O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1c1ccccc1-c1ccccc1 1191203 OEPPHIJRYCFPFY-XQOSCOKLSA-N 427.503 5.750 0 50 IKAA CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CCCOc1ccc(OC)cc1 1778289 BZSVQSBNVGXUKR-UHFFFAOYSA-N 439.533 5.398 0 50 IKAA CC(C)(C)OC(=O)n1cc(I)c2ccc(OCc3ccccc3)cc21 2563789 WSQPBBGPYIEBLQ-UHFFFAOYSA-N 449.288 5.608 0 50 IKAA O=C(NC(=S)Nc1c(Cl)cc(Cl)cc1-c1nc2ccccc2s1)c1ccco1 2881220 MYRMWISAEXGYHM-UHFFFAOYSA-N 448.356 5.990 0 50 IKAA Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4cccc(Cl)c4)c3N2)cc1 8444656 HGPIEWULRCWKKL-ROUUACIJSA-N 434.849 5.758 0 50 IKAA CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN([C@H](C)CC(F)(F)F)CC1 11843029 MRQSPFWFUKNWMI-CQSZACIVSA-N 425.413 5.234 0 50 IKAA COc1ccccc1[C@@H]1c2[nH]c3ccccc3c2CCN1C(=O)c1csc(C(C)=O)c1 12387415 WQAZKFAESABZSL-XMMPIXPASA-N 430.529 5.229 0 50 IKAA Fc1ccc2nc(CN(CC3CCN(C4CCCC4)CC3)C[C@H]3CCCO3)ccc2c1 12440392 CHGHPAJEQXNJBF-RUZDIDTESA-N 425.592 5.010 0 50 IKAA O=c1c2ccccc2nc(/C=C/c2c[nH]c3ccccc23)n1-c1ccc(Br)cc1 16267173 QVOQMMLWNYWXSK-NTEUORMPSA-N 442.316 5.800 0 50 IKAA O[C@H](c1ccc2c(c1)CN(Cc1nccs1)CCO2)C(c1ccccc1)c1ccccc1 55107839 JCKMWJYCVUXWDI-HHHXNRCGSA-N 442.584 5.403 0 50 IKAA O=C(Nc1ccccc1-c1ccccc1NC(=O)[C@@H]1[C@H]2CCCC[C@H]21)C1[C@@H]2CCCC[C@@H]12 299872812 NFRHIRNXQIYSJS-VOVKLJIOSA-N 428.576 6.103 0 50 IKAA O=C(O)[C@H]1CS[C@@H](c2cccs2)N1C(=O)OCC1c2ccccc2-c2ccccc21 725241074 VQUFPRMRSAMXHN-CTNGQTDRSA-N 437.542 5.198 0 50 IKAA C[C@@H](Oc1ccc(C(=O)N2CCC(c3cc4ccccc4[nH]3)CC2)cn1)c1ccccc1 744041510 NFGUXHNRMCGPNH-LJQANCHMSA-N 425.532 5.723 0 50 IKAA CC(C)[C@H](NC(=O)c1cc(-c2ccc3ccccc3c2)on1)c1nc(-c2ccccc2)no1 1857798528 LWMLYNNIEZMDOW-QHCPKHFHSA-N 438.487 5.672 0 50 IKAA CC(C)(C)c1ccc(-c2nc(C34COC(CF)(C3)C4)n(CCOCc3ccccc3)n2)cc1 1875348441 QPAWVNUURONKSZ-UHFFFAOYSA-N 449.570 5.230 0 50 IKAA CC1(C)Cc2c(sc3nc(SCc4ccccc4)n(-c4ccccc4)c(=O)c23)CO1 2081963 QDCOHFWFAQYWNA-UHFFFAOYSA-N 434.586 5.591 0 50 IKAA CCN(CC)c1ccc(CCO[C@](O)(Cc2ccc(Cl)cc2)c2ccc(C)cc2)cc1 2162091 KVORXFSGFDCMRC-HHHXNRCGSA-N 438.011 6.142 0 50 IKAA CSc1nnc2c(n1)O[C@@H](c1ccc(Cl)cc1)Nc1ccc(Br)cc1-2 2882646 HBHBDZBLICSMLL-HNNXBMFYSA-N 435.734 5.180 0 50 IKAA O=C(Cc1ccccc1)Nc1ccc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc1 2885287 SDPAANGDUBZVTA-UHFFFAOYSA-N 430.891 6.034 0 50 IKAA Cc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1NC(=O)c1ccccc1Cl 2958228 ISMPPUNOUJZJJM-UHFFFAOYSA-N 431.706 7.016 0 50 IKAA COc1ccc(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccc(C(C)(C)C)cc2)cc1 4471036 RMLTWKUCIQYFLK-JWGURIENSA-N 434.561 5.464 0 50 IKAA Cc1ccc(NC(=O)/C(=C\c2ccc(Br)cc2)NC(=O)c2ccccc2)cc1 4551923 GYNAMFQIGQXKGG-RCCKNPSSSA-N 435.321 5.167 0 50 IKAA Cc1nc(NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)ccc1Br 6767157 SWDDXDNDEDDUJW-UHFFFAOYSA-N 426.097 5.972 0 50 IKAA CC(C)[C@H]1O[C@@H](c2cccc(NC(=O)C(c3ccccc3)c3ccccc3)c2)OCC1(C)C 9584796 XFTCCBHTEDMMLI-IAPPQJPRSA-N 443.587 6.553 0 50 IKAA COc1ccc(-c2c(-c3ccccc3)s/c(=N\c3ccccc3)n2-c2ccccc2)cc1 13739174 JMMGLOSZQWDRFO-ZIADKAODSA-N 434.564 7.114 0 50 IKAA CCc1ccc2oc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)c(C)c2c1 16391780 GZVIUHNWGQRFAY-UHFFFAOYSA-N 440.565 5.121 0 50 IKAA CCOc1cccc(-c2cc(C(=O)NC3CCN(C)CC3)c3ccc(Cl)c(C)c3n2)c1 16392135 PUICTJZAFNYPTG-UHFFFAOYSA-N 437.971 5.086 0 50 IKAA Cc1ccccc1-n1nnnc1[C@@H](c1ccccc1)N(C)Cc1cccc(Cl)c1Cl 16677723 HMGAGESVSHECHH-JOCHJYFZSA-N 438.362 5.499 0 50 IKAA CCOc1ccc(-c2nc(CN(Cc3ccccc3)Cc3scnc3C)c(C)o2)cc1 55119667 FBGWQFZSOIIHKI-UHFFFAOYSA-N 433.577 6.016 0 50 IKAA COc1ccc([C@@H]2C=C(c3ccc(Cl)cc3)Nc3nc(-c4ccc(Cl)cc4)nn32)cc1 100817209 AQFAZOZBWBGLSX-QFIPXVFZSA-N 449.341 6.317 0 50 IKAA Cc1ccc(NC(=O)c2ccc(CSc3ccccc3)o2)cc1N1CC[C@H](N(C)C)C1 170596027 SHFYQHHOVIFPMG-FQEVSTJZSA-N 435.593 5.273 0 50 IKAA O=C(Nc1ccc(N2CCOC2=O)cc1)c1csc(-c2cccc(C(F)(F)F)c2)n1 170614263 LLACBFKKCYLLPE-UHFFFAOYSA-N 433.411 5.038 0 50 IKAA CCC(C)(C)c1ccc(OC(=O)c2cccc(N3C(=O)[C@@H]4CC[C@H](C)C[C@H]4C3=O)c2)cc1 239135363 LDFZKOYCRHBCOW-JJEOQYAHSA-N 433.548 5.519 0 50 IKAA Cc1cc(Br)c(Cl)cc1N1C(=O)[C@@H]2CC[C@@H](c3ccccc3)C[C@H]2C1=O 239235425 VXXMOYSZEUWRGL-BZUAXINKSA-N 432.745 5.484 0 50 IKAA CCS(=O)(=O)c1cccc(CC(=O)Nc2ccc(Cl)cc2-c2cccc(C)c2)c1 240668578 HNOMEZYQJNFMDA-UHFFFAOYSA-N 427.953 5.290 0 50 IKAA C[C@H]1[C@H]2[C@H](C[C@H]3[C@H]4C[C@@H](C)[C@@]5(O)C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 1848443629 KEOLCBLQBIWDBI-SZDKIOILSA-N 446.672 5.155 0 50 IKAA O=C(COc1ccccc1C(=O)Nc1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl 1072052 CNVRPUBSQLVWAA-UHFFFAOYSA-N 448.828 5.629 0 50 IKAA COc1cc(C(=O)NCc2ccc(-c3ccc(Cl)cc3Cl)o2)cc(OC)c1OC 1094742 AOFSODMNPJGLOP-UHFFFAOYSA-N 436.291 5.209 0 50 IKAA CC(=O)Nc1ccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1C 1115249 ODRMQFPXDZAFKJ-UHFFFAOYSA-N 432.090 5.368 0 50 IKAA CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1nc2ccccc2o1 1177910 XTNVAQDHVNJXIN-UHFFFAOYSA-N 438.530 5.464 0 50 IKAA CCN1C(=O)S/C(=C\c2ccc(OCc3ccc(Cl)c(Cl)c3)c(OC)c2)C1=O 1179990 JDPNRFOAOPABRY-ZDLGFXPLSA-N 438.332 5.637 0 50 IKAA COc1ccc(NC(=O)c2c(NC(=O)c3cccs3)sc3c2CC[C@@H](C)C3)cc1 1188446 DJXZRBWZOHEGTH-CYBMUJFWSA-N 426.563 5.448 0 50 IKAA O=C1NC2=Nc3ccccc3NC(c3ccccc3)=C2[C@H](c2ccc(OC(F)F)cc2)N1 1213486 IANTYBHTOJEEMM-NRFANRHFSA-N 432.430 5.209 0 50 IKAA Cc1ccc(NC(=O)Oc2ccc(Cl)cc2)cc1NC(=O)Oc1ccc(Cl)cc1 2161987 IFRNSPYXENSBIG-UHFFFAOYSA-N 431.275 6.524 0 50 IKAA O=C(NC(=S)Nc1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1)c1cccs1 2305286 BHFIYGXFHRYBFF-UHFFFAOYSA-N 448.356 5.990 0 50 IKAA CCOc1ccc(-c2cc(C(=O)Nc3ccccc3C(F)(F)F)c3ccccc3n2)cc1 2751515 XWMHEVUDPPYDKT-UHFFFAOYSA-N 436.433 6.572 0 50 IKAA CCOC(=O)[C@@H](Oc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1C)c1ccccc1 2826274 HCQSOJOBQLMFGW-SANMLTNESA-N 442.511 5.684 0 50 IKAA O=C(NC(=S)Nc1ccc(N2CCCC2)c(Cl)c1)c1cccc(Cl)c1Cl 2836716 YAOQRJDCEIYNTB-UHFFFAOYSA-N 428.772 5.374 0 50 IKAA CCCCCC(=O)N[C@@H](NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl 3039574 PRHSPRPNARICDD-KRWDZBQOSA-N 446.831 5.519 0 50 IKAA Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)CC12CC3CC(CC(C3)C1)C2 8456215 DPXCAJTYEHPELM-UHFFFAOYSA-N 446.422 6.400 0 50 IKAA COc1ccc(C(=O)c2sc3nc(-c4ccccc4)cc(-c4ccccc4)c3c2N)cc1 8855048 YMCKRMGZRYPPHL-UHFFFAOYSA-N 436.536 6.452 0 50 IKAA Cc1ccccc1NC(=O)c1c(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)sc2c1CCCC2 19632059 UFAWBGSCBXHUCP-JKSUJKDBSA-N 440.565 5.017 0 50 IKAA Cc1oc2c3c(ccc2c(=O)c1-c1ccccc1)OCN(C[C@H]1CCCN2CCCC[C@H]12)C3 207900485 VJJJBNQJHYLWDK-ZJSXRUAMSA-N 444.575 5.185 0 50 IKAA O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccccc21)c1cccc2ccccc12 1062629 IXUPSADGSPWPON-MHZLTWQESA-N 441.914 5.501 0 50 IKAA COc1cc(NC(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)c(OC)cc1Cl 1095244 KGZGAUWUWFYVNC-UHFFFAOYSA-N 426.683 6.176 0 50 IKAA O=C(Cc1ccc(Cl)cc1)Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1 1266027 UZEIZMAKYBHECI-UHFFFAOYSA-N 433.722 6.080 0 50 IKAA Fc1ccc(CSc2nnc(-c3ccncc3)n2-c2ccc(Br)cc2)cc1 1303974 XUWGLLLYRAQOCA-UHFFFAOYSA-N 441.329 5.523 0 50 IKAA Cc1ccc2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@H](O)CNc1ccccc1 2059368 CIBQRUQEMXZYPG-AREMUKBSSA-N 432.567 6.757 0 50 IKAA Cc1ccc(-n2c(SCC(=O)Nc3ccc(C(C)C)cc3)nc3ccccc3c2=O)cc1 2261481 CSNNCXAWVOUTHY-UHFFFAOYSA-N 443.572 5.548 0 50 IKAA Cc1ccccc1C(=O)N[C@@H](Nc1ccc(Br)cc1)C(Cl)(Cl)Cl 2688122 VZXRKCBCICEQIF-OAHLLOKOSA-N 436.564 5.296 0 50 IKAA CCN(CC)c1ccc(NC(=O)c2cc3ccccc3c(Br)c2OC)c(C)c1 2879713 SIMRKHBIBYLXKD-UHFFFAOYSA-N 441.369 6.018 0 50 IKAA Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1CN1CCCC[C@H]1CCc1ccccn1 11822113 ZRODOPSSDNYMBX-SFHVURJKSA-N 439.943 5.414 0 50 IKAA Clc1ccccc1-c1cncnc1[C@@H]1CCCN(Cc2cnn(-c3ccccc3)c2)C1 20500689 CXYAGOSXMMMNRT-HXUWFJFHSA-N 429.955 5.362 0 50 IKAA COC(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1NC(=O)c1cccs1 22023116 CGADGUAVJISXLZ-UHFFFAOYSA-N 449.315 5.346 0 50 IKAA Fc1ccc(C2=NN3[C@H](c4ccc(F)cc4)Oc4c(Cl)cc(Cl)cc4[C@H]3C2)cc1 25782594 BTQABEHTWQHGQV-IRLDBZIGSA-N 431.269 6.514 0 50 IKAA C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1C/C(=C/c1ccc(C(F)(F)F)cc1)[C@@H]2O 253498542 IVXHYDUXTYURSY-ODHTVOOQSA-N 446.553 6.383 0 50 IKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(C)C)CC[C@]4(C)[C@@H]3CC[C@@]12C 256547576 CZSGREWSSMQULY-WJUGFPRFSA-N 428.745 8.821 0 50 IKAA O=C1CCc2cc(C(=O)NCc3oc4ccc(Cl)cc4c3-c3ccccc3)ccc2N1 1875336818 NKDLZFLZHMZDIJ-UHFFFAOYSA-N 430.891 5.568 0 50 IKAA CC(C)CCOc1ccc([C@@H](C)NS(=O)(=O)c2ccc(CC(F)(F)F)cc2)cc1 1875343218 GCWPJBMJTUVIDX-MRXNPFEDSA-N 429.504 5.256 0 50 IKAA Cc1ccc(Br)c(F)c1CN(Cc1ccccc1)C[C@H](O)c1ccccc1 2325874637 VKPQJPIJFCLWFX-QFIPXVFZSA-N 428.345 5.632 0 50 IKAA CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccco3)c2C(=O)NCc2ccco2)C1 643946 GQQUDKJXXAOLDH-AWEZNQCLSA-N 426.538 5.267 0 50 IKAA Cc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=O)c1ccc(Br)o1 1113906 MNQANIMMEQBNNZ-UHFFFAOYSA-N 447.292 5.490 0 50 IKAA CCn1c(COc2ccc(Cl)c3cccnc23)nnc1SCC(=O)c1ccccc1 1114432 UHODQTOBYYJFEJ-UHFFFAOYSA-N 438.940 5.054 0 50 IKAA O=C(NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1)c1ccc(Cl)cc1Cl 1176368 WZOOBYQZSQPYBZ-UHFFFAOYSA-N 443.315 5.323 0 50 IKAA Fc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2cccs2)N2NC=NC2=N3)cc1 2409536 XKPWTXRMDNWYDW-RTWAWAEBSA-N 436.899 5.345 0 50 IKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2OC32CCCCC2)cc1 6924992 FNUZRTUZQWTLEY-HXUWFJFHSA-N 427.342 5.662 0 50 IKAA CN(Cc1cc2cc(F)ccc2[nH]1)Cc1nc(C(c2ccccc2)c2ccccc2)no1 12074813 BGHPJCBBTOONML-UHFFFAOYSA-N 426.495 5.502 0 50 IKAA c1cncc(CN(Cc2ccc(-n3cccn3)cc2)C[C@@H]2CCCN(C3CCCCC3)C2)c1 12210386 HMYDZYJWKDSZFJ-SANMLTNESA-N 443.639 5.314 0 50 IKAA COc1ccc(-c2nc(-c3cc(OC)c(OC)cc3OC)[nH]c2-c2ccc(OC)cc2)cc1 13798770 YCNHZHRMDDJNPL-UHFFFAOYSA-N 446.503 5.454 0 50 IKAA Fc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 25577196 OOKRFUKWXZYURM-AHWVRZQESA-N 428.894 6.875 0 50 IKAA CCOc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(OC)c(OC)c4)=NN32)cc1 25579245 OYYOSRCXTNKSGT-BKMJKUGQSA-N 430.504 5.345 0 50 IKAA C[C@H]1CCC[C@@H](C)N1C(=O)c1nn2c(c1Cl)N[C@@H](c1ccccc1)C[C@H]2C(F)(F)F 35823977 OZMKOAJSAFGHAK-CLWVCHIJSA-N 440.897 5.600 0 50 IKAA CNC(=O)c1c(Nc2ccccc2)sc(C(=O)c2ccc(-c3ccccc3)cc2)c1N 71769374 FCQTZGHKJJOELR-UHFFFAOYSA-N 427.529 5.332 0 50 IKAA C[C@H]1CCCC(=O)CCCC=Cc2cc3c(c(O)c2C(=O)O1)[C@@H](c1ccccc1)CC(=O)O3 254520840 OUITXBPQJQRTKX-LAUBAEHRSA-N 448.515 5.315 0 50 IKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@@H](C[C@H]5CCCC[C@@]54C(C)=O)[C@H]3C[C@@H](C)[C@@]2(O)C1 1772492262 MAKUVLYPLCQIEK-RGRTYUECSA-N 444.656 5.697 0 50 IKAA CC(C)CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2C[C@@H]2C(=O)NCC(C)C)cc1 1775977298 XXKXSJVCDZKTQZ-DQEYMECFSA-N 445.607 5.840 0 50 IKAA CCc1ncnc(N[C@@]23CC[C@@H](C[C@@H]2NC(=O)CC2CCC4(CCCC4)CC2)C3)c1F 1875337097 SZYKJAZDAZBPPE-JVFUWBCBSA-N 428.596 5.158 0 50 IKAA Cc1cccc(-c2cc(C(=O)N3C[C@@H](C)C[C@H](C)C3)c3cc(Br)ccc3n2)c1 648103 XBZWAKYXXDLULX-IRXDYDNUSA-N 437.381 6.091 0 50 IKAA COC(=O)c1c(NC(=O)Cc2ccccc2Cl)sc(C)c1-c1ccc(OC)cc1 648310 AQDQNPHFYYKZOV-UHFFFAOYSA-N 429.925 5.353 0 50 IKAA CC[C@H](C)OC(=O)c1c(NC(=O)c2ccc(Br)o2)sc2c1CCCC2 667156 HHKKRCQXAZPTDG-JTQLQIEISA-N 426.332 5.190 0 50 IKAA CC1CCN(S(=O)(=O)c2ccc(NC(=O)c3sc4ccccc4c3Cl)cc2)CC1 671001 GCUCPIXNKFTBNB-UHFFFAOYSA-N 448.997 5.228 0 50 IKAA CC(C)CCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nccs2)c1 1128355 ZPGZFLFWPJAKGK-NRFANRHFSA-N 446.528 5.424 0 50 IKAA COc1cc(NC(=O)c2ccc(Br)o2)ccc1NC(=O)c1ccccc1Cl 1141333 WWZKTJWODSYAGE-UHFFFAOYSA-N 449.688 5.209 0 50 IKAA aggregator Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)c2ccccc2C)cc1 1174322 YUKCGQBBEVDMJR-UHFFFAOYSA-N 442.968 5.099 0 50 IKAA Cc1ccc(C(=O)[C@H](C)OC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccc(C)cc23)cc1 2079348 QWRMNZAAMNAXND-SFHVURJKSA-N 443.930 6.600 0 50 IKAA Cc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1CSc1nc2ccccc2s1 2426047 VFADLVNNKPQZMG-UHFFFAOYSA-N 429.570 5.811 0 50 IKAA Cc1cc(NC(=O)C(c2ccccc2)c2ccccc2)c(C)cc1I 2851892 VVZUSAFANLOBDL-UHFFFAOYSA-N 441.312 5.679 0 50 IKAA O=C(Nc1cc(-c2nc3ccccc3s2)ccc1Cl)c1ccccc1Br 2984402 XORHVZFRXZCKHV-UHFFFAOYSA-N 443.753 6.632 0 50 IKAA CCCCCOc1ccccc1NC(=O)OC(CN1CCCCC1)CN1CCCCC1 4566961 LDZAMDIMFYHEHE-UHFFFAOYSA-N 431.621 5.145 0 50 IKAA CCCCCN(CCCCC)C[C@H](C)NC(=S)Nc1ccc2c(C)cc(=O)oc2c1 6389326 MLJIJTFBWHAZED-IBGZPJMESA-N 431.646 5.459 0 50 IKAA Cc1cccc(CNC(=O)[C@@H]2CC23CCN(Cc2cccc(Oc4ccccc4)c2)CC3)n1 11790952 COOSXOAXYUODNI-SANMLTNESA-N 441.575 5.101 0 50 IKAA O=C(c1cc(-c2ccccc2)n[nH]1)N1CCC(n2c(C3CCC3)nc3cc(F)ccc32)CC1 12242065 AEDJARDXUUWJHA-UHFFFAOYSA-N 443.526 5.310 0 50 IKAA O=C(Nc1cccc(N2CCC(NCC[C@@H](c3ccccc3)c3ccco3)CC2)c1)C1CC1 12247932 WJWBCNOQLNTOCA-SANMLTNESA-N 443.591 5.409 0 50 IKAA Cc1cc(C)c(C(=O)N(Cc2cccnc2)CC2CCN(Cc3ccccc3C)CC2)o1 12435306 GZOZJAKQDHZJKU-UHFFFAOYSA-N 431.580 5.154 0 50 IKAA CCOc1ccc(/C=C(/NC(=O)c2ccc(C)cc2)C(=O)Nc2cccc(C(C)=O)c2)cc1 15775726 PEOJPFUNMMZMKB-PCLIKHOPSA-N 442.515 5.006 0 50 IKAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CC[C@H](C(F)(F)F)C3)c12 1875317554 CHRVLUXESYFVPK-ZDUSSCGKSA-N 443.347 5.241 0 50 IKAA CC(C)c1c(Cl)ncnc1N1CCC(CN(C)C(=O)C23CC4CC(CC(C4)C2)C3)CC1 1875338411 XAPUWSUEFQBLDR-UHFFFAOYSA-N 445.051 5.145 0 50 IKAA Cc1ccc([C@H](NC(=O)[C@H](O)CC2CCC(C(C)(C)C)CC2)c2ccc(Cl)cc2)cc1 1875342634 AGMQVOPJNACQGD-MFZAFACFSA-N 442.043 6.458 0 50 IKAA CCCC(=O)Nc1ccc(NC(=O)COc2c(Cl)c(C)c(Cl)c(C)c2Cl)cc1 1067132 UEPIQYAAVNWGIX-UHFFFAOYSA-N 443.758 6.020 0 50 IKAA Clc1ccc([C@H]2C3=C(N=C4NC=NN42)c2ccccc2O[C@@H]3c2ccc(Cl)cc2)cc1 1866482 NVSYNUYQTFMLGH-XZOQPEGZSA-N 447.325 5.798 0 50 IKAA O=C(CCNc1ccc(I)cc1)c1ccc(-c2ccccc2)cc1 2521059 KZNAUKVIJCAHHG-UHFFFAOYSA-N 427.285 5.643 0 50 IKAA O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2cccc(O)c2)N1Cc1ccc(F)cc1 2704253 DZSVSTJAWZYEDK-NRFANRHFSA-N 435.838 5.037 0 50 IKAA CC(C)(C)c1cc(C(F)(F)F)n2nc(C(=O)Nc3ccc(Cl)c(Cl)c3)cc2n1 2749494 CKJUXJQATNXVSQ-UHFFFAOYSA-N 431.245 5.605 0 50 IKAA Cc1sc2ncn3nc(-c4ccc(Cn5cc(Cl)cn5)o4)nc3c2c1-c1ccccc1 2792012 MQQZAAPFIIRBHF-UHFFFAOYSA-N 446.923 5.473 0 50 IKAA Brc1cccc(OCc2cccc(-c3nc4c5ccccc5ncn4n3)c2)c1 2805603 VUTRWJTZOWTQHV-UHFFFAOYSA-N 431.293 5.286 0 50 IKAA CCCCCCNc1nc(OCC(F)(F)F)nc(N(c2ccccc2)c2ccccc2)n1 2810030 MFLMBMHRSJVYRA-UHFFFAOYSA-N 445.489 6.275 0 50 IKAA biogenic Cc1cc(C)cc(C(=O)NC(=S)Nc2cccc(NC(=O)c3cccc(Cl)c3)c2)c1 2855845 VDDPFZUVCBNWMD-UHFFFAOYSA-N 437.952 5.336 0 50 IKAA COc1ccc(Br)cc1C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 2998109 ROGSCQIUFOMRGE-UHFFFAOYSA-N 444.712 5.594 0 50 IKAA CC(C)(C)c1ccc(Oc2nc(-c3ccccc3)nc3sc(-c4ccccc4)cc23)cc1 3267671 JMKUMZFOBCGLAM-UHFFFAOYSA-N 436.580 8.115 0 50 IKAA O=C(CCc1ccc(-c2ccc(Br)cc2)o1)Nc1ccc(Cl)cc1Cl 4542711 RICWJUDMIUIABV-UHFFFAOYSA-N 439.136 6.587 0 50 IKAA O=C(c1ccc(F)cc1)c1ccc(-c2[nH]c(-c3cccc(F)c3)nc2-c2ccccc2)cc1 6460666 JVKZCKWQRBAWMC-UHFFFAOYSA-N 436.461 6.920 0 50 IKAA COc1ccc(OC)c(NC(=O)c2ccc(-c3nc(COc4ccccc4)c(C)o3)cc2)c1 8592242 HKVAUGDKFNKOSA-UHFFFAOYSA-N 444.487 5.499 0 50 IKAA COc1cccc(C(=O)Nc2ccc3nc(SCCOc4ccccc4)sc3c2)c1 8830921 LZIYGEMNXWOHCH-UHFFFAOYSA-N 436.558 5.728 0 50 IKAA Cc1cccc(NC(=O)c2sc3nc(-c4cccs4)cc(C(F)(F)F)c3c2N)c1 10013887 FLXFBFNREGXXAL-UHFFFAOYSA-N 433.480 6.187 0 50 IKAA CC(C)c1ccc2oc(-c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3Cl)nc2c1 10041066 JAWKUYOBHGARBT-UHFFFAOYSA-N 434.879 6.253 0 50 IKAA COc1ccc(NC(=O)CC[C@H]2CCCN(C(=O)CCCCc3ccccc3)C2)c(C)c1 12474506 DZTLYAGCCQYBAC-HSZRJFAPSA-N 436.596 5.374 0 50 IKAA Cc1nn(-c2ccccc2)c2nc(C3CC3)cc(C(=O)Nc3cccc(C(F)(F)F)c3)c12 13961304 IBFFSFRUEPILHE-UHFFFAOYSA-N 436.437 5.877 0 50 IKAA COc1cccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2cccc(Cl)c2)c1 248255475 SASODPZEMGMLTA-GMAHTHKFSA-N 425.315 6.244 0 50 IKAA N=C1C(c2nc(-c3ccc(Cl)cc3)cs2)=C(O)CN1CCc1c[nH]c2ccccc12 252572200 YYHPIYCCIVMYJD-UHFFFAOYSA-N 434.952 5.749 0 50 IKAA O=C(Nc1cccc(SC(F)(F)F)c1)N1CCCC[C@H]1c1cccc(C(F)(F)F)c1 1875305377 BXCLHVWWPIUPIX-KRWDZBQOSA-N 448.432 7.076 0 50 IKAA CC(C)c1cc(NC(=O)NC[C@@H](O)c2cccc3ccccc23)n(Cc2ccccc2)n1 1875336690 JYXPZTVTPCXSGQ-XMMPIXPASA-N 428.536 5.063 0 50 IKAA O=C(Nc1ccccc1-c1nc(-c2ccc(Cl)cc2)no1)c1cc(-c2ccccc2)on1 2050024911 HKNCPSALYUIVCX-UHFFFAOYSA-N 442.862 5.964 0 50 IKAA COc1ccc([C@@H](CC(=O)c2ccc(Br)cc2)Sc2ccccc2N)cc1 754468 PDDPYGZSVSNIHL-JOCHJYFZSA-N 442.378 6.146 0 50 IKAA CCN1C(=O)S/C(=C\c2cc(Br)c(OCc3ccccc3)c(OC)c2)C1=O 1179877 NEZUETDFNPTNJH-BOPFTXTBSA-N 448.338 5.093 0 50 IKAA O=C(N[C@@H](Nc1cc(C(F)(F)F)ccc1Cl)C(=O)c1ccccc1)c1ccccc1 2027166 UAPRIYMPGYZVFI-HXUWFJFHSA-N 432.829 5.410 0 50 IKAA aggregator COc1cc(CN[C@H](C)c2ccccc2)cc(Br)c1OCc1ccc(F)cc1 2177973 LOGJTFUBUPRCNQ-MRXNPFEDSA-N 444.344 6.027 0 50 IKAA CCOC(=O)c1ccc(NC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 2855480 ZLYQQIJOLKUGHS-UHFFFAOYSA-N 436.377 5.710 0 50 IKAA COc1cc2ccccc2cc1C(=O)Nc1cc(C(=O)Nc2ccccc2)ccc1Cl 2952313 ARFKKGGMKRVLQY-UHFFFAOYSA-N 430.891 6.006 0 50 IKAA Cc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(Cl)cc4)c3)nc2c1 2954783 FABOFXIBCOPVDU-UHFFFAOYSA-N 435.936 5.892 0 50 IKAA Cc1ccc(NC(=O)CC23CC4CC(C2)CC(CC(=O)Nc2ccc(C)cc2)(C4)C3)cc1 4831567 PALSGXJWUHQVLL-UHFFFAOYSA-N 430.592 6.247 0 50 IKAA O=C(c1ccccc1)c1ccc2[nH]c(-c3ccc(NC(=O)c4ccccc4F)cc3)nc2c1 8667084 WUPNMIDCYDXGDJ-UHFFFAOYSA-N 435.458 5.852 0 50 IKAA aggregator CCN1C(=O)S/C(=C\c2cc(Br)ccc2OCc2ccccc2F)C1=O 9295921 ARWHWZRVVDNSRF-YVLHZVERSA-N 436.302 5.223 0 50 IKAA O=C1CC[C@H](CCNCc2cccc(C(F)(F)F)c2)N1Cc1cc(-c2ccccc2)on1 12053765 GPIVMQQHEABDTR-OAQYLSRUSA-N 443.469 5.031 0 50 IKAA Cc1cccc(-c2cnc(C)nc2[C@@H]2CCCN(C(=O)/C=C/c3cc(F)ccc3F)C2)c1 12056637 XSDQJLCCUAFSSK-OGECGYFKSA-N 433.502 5.458 0 50 IKAA CC(=O)c1cc(CN2CCCC[C@H]2C(=O)Nc2ccc(Oc3ccccc3)nc2)cs1 12432215 COADXGQLFKWAEU-NRFANRHFSA-N 435.549 5.131 0 50 IKAA Cc1oc(-c2cc(F)ccc2F)nc1CN1CCCC[C@@H]1c1nc2cc(F)ccc2[nH]1 15067374 WUVLWZSMCKNNJN-OAQYLSRUSA-N 426.442 5.671 0 50 IKAA CCCCN(Cc1ccccc1)C(=O)CC[C@@]1(Cc2ccc(SC)cc2)CCC(=O)N1 15070042 GUYOBNCZELGABQ-AREMUKBSSA-N 438.637 5.209 0 50 IKAA COc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@]3(C)c2ccc(Br)cc2)cc1 17118281 URAQWUKSEIIJRB-VWNXMTODSA-N 449.348 5.874 0 50 IKAA CC(=O)OCCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3C=C[C@]12C 257348112 BNTFAVVBPCPTKY-BHUJPNKMSA-N 444.656 6.332 0 50 IKAA CCOC(=O)c1ccsc1-c1cc2sc(-c3sccc3C(=O)OCC)cc2s1 1501018238 MIFYNWZQJIEYSQ-UHFFFAOYSA-N 448.612 6.773 0 50 IKAA CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)Nc1cc(-c2ccc(Br)cc2)no1 1775976345 QOWKWMISKNSQNF-IAQYHMDHSA-N 430.129 5.634 0 50 IKAA COc1ccc(-c2oc3cc4c(cc3c2CC(=O)O)C[C@H](c2ccc(O)cc2)CO4)cc1 1848442889 NMBVVBPEERDKEY-SFHVURJKSA-N 430.456 5.160 0 50 IKAA O=C(NCC[C@H]1CCc2ccccc2C1)NCc1cccc(Cn2cnc3ccccc32)c1 2325879381 STMAWCOLUZDQFS-OAQYLSRUSA-N 438.575 5.079 0 50 IKAA CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCCC[C@@H]4CC)cc3n2)s1 655263 SHTULXJPCDBOMP-ZDUSSCGKSA-N 436.503 5.444 0 50 IKAA O=C(COc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1)OCc1ccccc1 950744 XIWJEAARMFOASU-UHFFFAOYSA-N 436.847 5.361 0 50 IKAA Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc(Cl)cc3)c2)cc1 1196164 LSIRRXVXECIPON-UHFFFAOYSA-N 435.332 5.355 0 50 IKAA Cc1cccc(-c2nsc(Nc3nc(-c4ccc(Br)cc4)cs3)n2)c1 2597811 PLYWIDUISXAQNS-UHFFFAOYSA-N 429.368 6.143 0 50 IKAA O=C(c1ccc(COc2ccccc2Cl)cc1)N(C1CCCCC1)C1CCCCC1 2750677 OVKXTSNXHKHIFJ-UHFFFAOYSA-N 426.000 7.027 0 50 IKAA CC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1sc2c(c1C(N)=O)CC[C@@H](C(C)(C)C)C2 2777215 FKSVSRIJDMOTSA-APWZRJJASA-N 442.625 5.411 0 50 IKAA ClC(Cl)(Cl)C(c1ccc2c3c(cccc13)CC2)c1ccc2c3c(cccc13)CC2 3130278 LCSLYMUFMLSKAJ-UHFFFAOYSA-N 437.797 7.692 0 50 IKAA CC(C)COc1ccc(C2(CNC(=O)C(c3ccccc3)c3ccccc3)CCCC2)cc1 4031220 REQHZTFHVGNBMX-UHFFFAOYSA-N 441.615 6.482 0 50 IKAA O=C(C[C@H](c1ccc(Br)cc1)[C@@H]1CCCCCCC1=O)c1ccccc1Cl 4531635 OONLQIVENUSPJG-AZUAARDMSA-N 447.800 6.999 0 50 IKAA O=C(O)c1cccc(COc2ccc(/C=C3/SC(=O)N(c4ccccc4)C3=O)cc2)c1 9322214 ITGXBIKMRUHAGJ-KGENOOAVSA-N 431.469 5.205 0 50 IKAA Cc1ccc2nc(-c3ccccc3C)c(CN(C[C@H]3CCCO3)C(=O)c3ccco3)cc2c1 12079552 QKGXFTPFHDHMTF-HSZRJFAPSA-N 440.543 5.933 0 50 IKAA COc1cc(CN(C(=O)c2cccs2)C2CCCC2)ccc1OC[C@@H]1CCCCO1 12191689 VQDOSBNRGFLJEK-FQEVSTJZSA-N 429.582 5.290 0 50 IKAA Cc1ccn(CCC(=O)N2CCc3c([nH]c4ccccc34)[C@H]2c2c(F)cccc2Cl)n1 12204867 OMQODJQVBHVSON-XMMPIXPASA-N 436.918 5.030 0 50 IKAA O=C(CCc1cn2ccccc2n1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccccc1F 12439056 PGCHYJNFSGYOLI-MHZLTWQESA-N 438.506 5.062 0 50 IKAA CSc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)CCCc2cccs2)cc1 12701201 SYGCDPOPYMMADT-SANMLTNESA-N 446.641 6.448 0 50 IKAA Cc1ccc(OCCCCOc2cccc3cccnc23)c(I)c1 15835771 HZOMNRMFHORPTI-UHFFFAOYSA-N 433.289 5.386 0 50 IKAA CC(C)(C)c1ccc(CN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 19364228 MOYGZHXDRJNJEP-HHHXNRCGSA-N 433.039 6.545 0 50 IKAA world O=C(O)[C@@H]1CS[C@@H](c2ccsc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 725241073 VOHGRNNBWJHHFL-SFTDATJTSA-N 437.542 5.198 0 50 IKAA Cc1c(C(=O)N[C@H](Cc2ccc(C(F)F)cc2)C(=O)O)[nH]c2ccc(-c3ccccc3)cc12 2325826610 GUOLQFHSJSHSDC-JOCHJYFZSA-N 448.469 5.507 0 50 IKAA Cc1ccc(F)c(NC(=O)[C@@H](C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c1 901224 HNUXUPYMADEZPJ-CYBMUJFWSA-N 435.446 5.729 0 50 IKAA COc1ccc(-c2cc(C(=O)NCCc3cccc(Cl)c3)c3ccccc3n2)c(OC)c1 995252 VFVZQJBGUPEXME-UHFFFAOYSA-N 446.934 5.545 0 50 IKAA COc1cc(NC(=O)C(c2ccccc2)c2ccccc2)ccc1NC(=O)c1ccco1 1217624 SYEBPOAIPOMFNX-UHFFFAOYSA-N 426.472 5.311 0 50 IKAA CCOc1ccc(C(=O)CSc2nnc(SCc3ccc(OC)cc3)s2)cc1 1254874 VFNLMZZJTKEPMU-UHFFFAOYSA-N 432.592 5.213 0 50 IKAA COc1ccc(/C=C/C(=O)N2c3cc(C)ccc3-c3c(ssc3=S)C2(C)C)cc1 2314771 RSJKQZJDQXECNP-XYOKQWHBSA-N 439.627 6.818 0 50 IKAA Cc1cccc2[nH]cc(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)c12 2382519 KMNOFHSFGLLUIN-DEOSSOPVSA-N 440.499 5.011 0 50 IKAA in-vitro O=C(/C=C/c1ccccc1)Oc1ccc(OC(=O)/C=C/c2ccccc2)c(Br)c1 2923828 OTJIQXXHGWQWNS-JOBJLJCHSA-N 449.300 5.687 0 50 IKAA Cc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(OC(C)C)cc4)cc3)nc2c1 2985298 ICGVQSMBRMNPFS-UHFFFAOYSA-N 445.544 5.717 0 50 IKAA Cc1ccc(N2N=C(c3ccccc3)C[C@@H]2c2ccc(-c3cc(Cl)ccc3Cl)o2)cc1 6142165 QHHXDZVYWMXNKM-XMMPIXPASA-N 447.365 7.918 0 50 IKAA N=C1S/C(=C\c2c[nH]nc2-c2ccc(F)cc2)C(=O)N1c1ccccc1C(F)(F)F 8846485 SMXGCJKKCBECSX-GOUSHSFNSA-N 432.402 5.290 0 50 IKAA CC(C)Oc1cccc(C(=O)[C@H]2CCCN(C(=O)CCc3nc4ccccc4s3)C2)c1 11933431 DUUAKYXHFPAXJH-IBGZPJMESA-N 436.577 5.138 0 50 IKAA COc1ccccc1[C@@H]1c2[nH]c3ccccc3c2CCN1C(=O)c1ccc(C(C)=O)s1 11954079 SHKCPVFMWQISDG-XMMPIXPASA-N 430.529 5.229 0 50 IKAA CN(Cc1ccc(-c2ccc(Cl)cc2)o1)Cc1nnc(SCc2ccncc2)n1C 12056116 NESITPHVBGPEPU-UHFFFAOYSA-N 439.972 5.048 0 50 IKAA CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)Cn1c(COc2ccccc2)[n+](C)c2ccccc21 12385081 HACNGQQLOZYIEB-KJWPAHLWSA-N 435.588 5.049 0 50 IKAA biogenic O=C(NCC1(c2ccccc2)CCCC1)[C@@H]1CC12CCN(Cc1c[nH]c3ccccc13)CC2 14982935 OAUFCLZIFMQCMG-VWLOTQADSA-N 441.619 5.398 0 50 IKAA c1ccc(C(CN2CCC[C@@H](N3CCN(c4ccccc4)CC3)C2)c2ccccc2)cc1 20166120 WCADAWCJNRQLBH-MUUNZHRXSA-N 425.620 5.105 0 50 IKAA O=C(NCc1c(OC(=O)c2cccc3ccccc23)ccc2ccccc12)c1ccccc1 22017201 VPJLZUKKJSHPAE-UHFFFAOYSA-N 431.491 6.142 0 50 IKAA CC(C)(C)c1cc(I)c(C(C)(C)C)cc1I 71787259 RFGPPZHYQDDSLB-UHFFFAOYSA-N 442.122 5.491 0 50 IKAA CN(C(=O)CC[C@@H]1CN(Cc2ccc3ccccc3c2)CC[C@@H]1N(C)C)C1CCCCC1 1614183564 KPNPGTUYTNUBSP-VPUSJEBWSA-N 435.656 5.163 0 50 IKAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CC(Cc4ccco4)C3)c12 1875317826 JWJHYLZGLZKLEY-UHFFFAOYSA-N 441.409 5.125 0 50 IKAA O=C(Nc1ccccc1)c1ccccc1OCc1ccc(S(=O)(=O)c2ccccc2)cc1 1129730 IWBYFMHUAGEBBV-UHFFFAOYSA-N 443.524 5.351 0 50 IKAA CCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1C 1159214 UOWXMXFUAKKVMW-UHFFFAOYSA-N 435.380 5.391 0 50 IKAA Cc1c(NC(=S)NC(=O)c2cccc3ccccc23)cccc1-c1nc2ncccc2o1 1178652 TWPKABNOEVSJJG-UHFFFAOYSA-N 438.512 5.478 0 50 IKAA Cc1sc(NC(=S)NC(=O)c2ccccc2Cl)nc1-c1ccc(C(C)C)cc1 2112588 HAHDJMSCQIONQJ-UHFFFAOYSA-N 429.998 6.022 0 50 IKAA CCCC(=O)Nc1ccc(NCc2cc(Cl)ccc2OCc2ccc(F)cc2)cc1 2145628 QIVLMIFIMMYKAQ-UHFFFAOYSA-N 426.919 6.409 0 50 IKAA O=C(CSc1nnc(-c2cccs2)n1-c1ccc(Cl)cc1)c1ccc(Cl)cc1 2713935 SALQAJDUYUFFGI-UHFFFAOYSA-N 446.384 6.278 0 50 IKAA CCOc1ccc(-c2csc(NC(=O)c3ccc(Cl)s3)c2C(=O)OC(C)C)cc1 2768341 VQSSTARZSFSZLT-UHFFFAOYSA-N 449.981 6.346 0 50 IKAA O=C(CSc1nc(-c2ccc(Cl)cc2)cc(C(F)(F)F)n1)Nc1ccc(F)cc1 2879215 URSZEDBUKHOVET-UHFFFAOYSA-N 441.837 5.686 0 50 IKAA CSc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C)cc1 2886770 JFFWWKRLIFHKJX-UHFFFAOYSA-N 446.981 5.423 0 50 IKAA Cc1ccc(OCC(=O)Nc2ccc3oc(-c4c(F)c(F)c(F)c(F)c4F)nc3c2)cc1 2972753 HDUFZTVHVPFRMX-UHFFFAOYSA-N 448.347 5.516 0 50 IKAA O=C(N[C@H](CC(=O)c1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl)c1ccccc1 3114382 SQMLLHLVSIQKSJ-OAHLLOKOSA-N 439.553 5.735 0 50 IKAA COc1cc(C(=O)CCc2cc(OC)c(OC)c(OC)c2)ccc1OCc1ccccc1 3124404 XXTUIUWSAAKDKN-UHFFFAOYSA-N 436.504 5.116 0 50 IKAA CCCC[C@@H](CC)COP(=O)(OC[C@H](CC)CCCC)OC[C@H](CC)CCCC 6920426 GTVWRXDRKAHEAD-WXFUMESZSA-N 434.642 8.794 0 50 IKAA biogenic CCOc1ccc(-c2cn3c(n2)sc2cc(C(=O)NCCC4=CCCCC4)ccc23)cc1 8588643 PXDVWPIWVJJBQN-UHFFFAOYSA-N 445.588 6.235 0 50 IKAA Cc1cc(NC(=O)CSc2nc(C)c(Cc3cc(Cl)ccc3Cl)s2)no1 12273962 UHNBLTBEOXAQEU-UHFFFAOYSA-N 428.366 5.376 0 50 IKAA Cc1sc(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)c(C(=O)OC(C)C)c1-c1ccc(F)cc1 19646043 GKSNOICXHBBMKJ-DLBZAZTESA-N 447.528 5.257 0 50 IKAA CC(C)(C)P(c1ccccc1-n1nc(-c2ccccc2)cc1-c1ccccc1)C(C)(C)C 44583865 JAIIBHBCNPAPPF-UHFFFAOYSA-N 440.571 7.911 0 50 IKAA in-vitro Cc1ccccc1-c1ncc(CN[C@H]2CCCc3c2cnn3-c2cc(F)cc(F)c2)cn1 59367291 IPMRXXGDSYIMFI-QHCPKHFHSA-N 431.490 5.083 0 50 IKAA Cl[Sn](Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1 169816229 PUFMEHZUXSPPAM-UHFFFAOYSA-M 427.563 5.516 0 50 IKAA Cc1cnc(-c2cccc(NC(=O)N3CCCC[C@H]3c3ccc(C(F)(F)F)cc3)c2)o1 170623355 SMQKNDPASAQHMN-FQEVSTJZSA-N 429.442 6.428 0 50 IKAA CC(C)=CCC[C@]1(C)CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](C)C(=O)CC[C@@H]4[C@]3(C)CC[C@@]2(C)C1 253609046 HXPXUNQUXCHJLL-MSXOFOIMSA-N 426.729 8.767 0 50 IKAA biogenic CC(C)C[C@H](C(=O)N1CCOc2ccccc2[C@H]1C(F)(F)F)c1ccc(Cl)cc1 2325817608 FYUXCHXPSLTJNL-ICSRJNTNSA-N 425.878 5.994 0 50 IKAA CC1=C(C(=O)Nc2ccccc2)C(c2ccccc2F)C(C(=O)Nc2ccccc2)=C(C)N1 634412 WKFYBOVPVUOEHD-UHFFFAOYSA-N 441.506 5.338 0 50 IKAA O=C(Nc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1)c1cc2ccccc2o1 839032 XNYUJJVHLBBFFO-UHFFFAOYSA-N 425.271 6.244 0 50 IKAA COc1c(Cl)cc(Cl)cc1/C=C1\SC(=O)N(CC(=O)c2ccc(C)cc2)C1=O 1166377 NMTMMNHAIUGVME-IUXPMGMMSA-N 436.316 5.230 0 50 IKAA COc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1 1171388 QEORAJBHOAPSQA-UHFFFAOYSA-N 433.558 5.407 0 50 IKAA Cc1ccc(OCC(=O)Oc2ccc(C(=O)Nc3cc(Cl)ccc3Cl)cc2)c(C)c1 1916542 DLNNHZZZUHXXIU-UHFFFAOYSA-N 444.314 5.847 0 50 IKAA FC(F)n1ccc(-c2nnc(Nc3ccn(Cc4c(Cl)cccc4Cl)n3)s2)n1 2731142 NWCGNHHSLKINBC-UHFFFAOYSA-N 442.282 5.092 0 50 IKAA O=C(Nc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1)c1ccc2ccccc2c1 2869940 DQANYVPVZFQECN-UHFFFAOYSA-N 435.310 6.651 0 50 IKAA COc1ccc(N2C(=O)c3ccc(C(=O)O[C@@H]4C[C@@H](C)CC[C@H]4C(C)C)cc3C2=O)cc1 4109326 PMZPXWIWNLLLIZ-ITSWEJNFSA-N 435.520 5.113 0 50 IKAA biogenic Cc1cc(C)c2c(N)c(C(=O)N(c3ccccc3)c3c(Cl)cccc3Cl)sc2n1 8453974 YCRWRZRYXIGNRT-UHFFFAOYSA-N 442.371 6.781 0 50 IKAA COc1ccc(/C=C/C(=O)Nc2nc(-c3ccc(Br)cc3)cs2)cc1OC 9357185 WZYITQYTCIZFAL-ONNFQVAWSA-N 445.338 5.242 0 50 IKAA CC(C)[C@H]1O[C@H](c2cccc(NC(=O)C(c3ccccc3)c3ccccc3)c2)OCC1(C)C 9584803 XFTCCBHTEDMMLI-IXCJQBJRSA-N 443.587 6.553 0 50 IKAA O=C(CCc1cn[nH]c1)N1CCc2c([nH]c3ccccc23)[C@H]1c1cccc(C(F)(F)F)c1 11716455 KWGVAECGTSJEJM-HSZRJFAPSA-N 438.453 5.017 0 50 IKAA CCCn1ncc(CN2CCC[C@H](CCC(=O)Nc3ccc(C(F)(F)F)cc3)C2)c1C 12708214 IZBOKJBNUSMJDY-GOSISDBHSA-N 436.522 5.251 0 50 IKAA COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2c2ccc(Cl)cc2)c(OC)c1 13424541 WPSNEJYWTGDACP-JOCHJYFZSA-N 427.331 6.366 0 50 IKAA COc1cc(-c2cccc(OC)c2OC)cc2c1OCCN(Cc1ccc(C(C)C)cc1)C2 14989356 MWXAMXWSSPRMLS-UHFFFAOYSA-N 447.575 5.897 0 50 IKAA CCn1nc(C)c(/C=C2/C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]2O)c1C 253534501 DGHNSOORNPGMCA-PNQHJKCYSA-N 426.645 5.278 0 50 IKAA CC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)C[C@@H](O)[C@H]1[C@H]2CC[C@]2(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@H]12 253609258 KDJPNDQOTCHXMI-FYUFKUHCSA-N 446.716 7.010 0 50 IKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H]([C@H](C)/C=C/CC(C)C)[C@]4(C)CC[C@H]32)C1 257348214 CJUZRVVXJPNXNH-YDKBFCLTSA-N 426.685 7.736 0 50 IKAA CCc1ccccc1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1 1145445 TVQLNIUPJBKYGN-UHFFFAOYSA-N 432.524 5.367 0 50 IKAA C[C@@H](NC(=O)c1ccccc1NC(=O)CSCc1cccc(Cl)c1)c1ccccc1 1148028 ZEHZDXCAWWEUQK-QGZVFWFLSA-N 438.980 5.703 0 50 IKAA COc1cc(COc2cc(C)cc3oc(=O)cc(-c4ccccc4)c23)cc(OC)c1OC 1156112 FIJLMMQZVMDZTF-UHFFFAOYSA-N 432.472 5.373 0 50 IKAA biogenic O=C(Cc1ccc(Cl)cc1)Nc1ccc2oc(-c3ccccc3Br)nc2c1 1185151 KZTGFOJYNCBTJD-UHFFFAOYSA-N 441.712 6.092 0 50 IKAA COc1ccc(CSc2nnc(SCc3ccc(Cl)c(Cl)c3)s2)cc1 1800150 ASMPOFGXDKIZJP-UHFFFAOYSA-N 429.419 6.438 0 50 IKAA CCC[C@@H]1CCc2c(sc(NC(=O)C3c4ccccc4Oc4ccccc43)c2C(N)=O)C1 2736764 SXAIYVQRUSCHFC-OAHLLOKOSA-N 446.572 5.628 0 50 IKAA O=C(N[C@H]1CCCc2ccccc21)c1ccc(COc2ccccc2Br)o1 2782370 GBLRXSDFBJPTGU-IBGZPJMESA-N 426.310 5.429 0 50 IKAA O=C(O)c1ccc(-c2nc(-c3ccc(Sc4ccccc4)cc3)c(-c3ccccc3)[nH]2)cc1 8856344 PJXQGOPQLHNILM-UHFFFAOYSA-N 448.547 7.260 0 50 IKAA COc1ccc(-c2ccccc2NC(=O)[C@H]2CCCN(Cc3ccc(F)cc3F)C2)cc1 12432203 LMGYSSNDQIRRHB-FQEVSTJZSA-N 436.502 5.491 0 50 IKAA COc1cccc(-c2ccccc2NC(=O)C2CCN(Cc3ccc(OC)cc3F)CC2)c1 12572706 JSZRWVQAFQQVND-UHFFFAOYSA-N 448.538 5.361 0 50 IKAA CC(C)(C)OC(=O)N1C2c3cc4ccccc4cc3C(c3cc4ccccc4cc32)[S@]1=O 43215021 VQUHUWBRYQBGLV-ZPBULCBRSA-N 441.552 6.400 0 50 IKAA Cc1ncc(CN2CCC(C(=O)Nc3ccc(-c4cc5ccccc5[nH]4)cc3)CC2)s1 55036511 RONZUYBYOBKPBP-UHFFFAOYSA-N 430.577 5.451 0 50 IKAA COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@@H]3C[C@@H](OC(C)=O)[C@@]12C 257347539 KNHGHMDIHVHLKX-GEXJHMOBSA-N 446.628 5.345 0 50 IKAA O=C1CC[C@@H](c2c(-c3ccc(Br)cc3)[nH]c3ccccc23)N1Cc1ccccc1 334163567 XHCTVCBPWABNCI-QFIPXVFZSA-N 445.360 6.461 0 50 IKAA O=C(Nc1cccc(CCC(F)(F)F)c1)c1cc(F)ccc1I 440694018 PVVJUDCUKDXQGS-UHFFFAOYSA-N 437.174 5.178 0 50 IKAA O=C(N[C@@H](SCc1ccccc1)C(=O)c1ccc(F)cc1)c1cccc2ccccc12 2050025139 VNIZMOZFQWJKFD-SANMLTNESA-N 429.516 5.851 0 50 IKAA CCOc1cccc(-c2cc(C(=O)Nc3nc(C(C)(C)C)cs3)c3ccccc3n2)c1 999730 ZERGEISKYBOQOY-UHFFFAOYSA-N 431.561 6.307 0 50 IKAA O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 1076719 FRMKVGCIVFVYNE-UHFFFAOYSA-N 444.512 5.532 0 50 IKAA COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc(NC(=O)c2cccs2)cc1 1114151 HLJDVYQNSWWQFP-RUDMXATFSA-N 447.343 5.968 0 50 IKAA O=C(NC(=S)Nc1ccc2oc(-c3cccc(F)c3)nc2c1)c1cc2ccccc2o1 1175569 MZNRUJKGURHJFJ-UHFFFAOYSA-N 431.448 5.507 0 50 IKAA Cc1ccc(N(CC(=O)Nc2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 1206898 RRGPRVZMYXSOMJ-UHFFFAOYSA-N 440.540 5.092 0 50 IKAA CCOC(=O)c1c(NC(=O)COc2ccc(C(C)(C)C)cc2)sc2c1CC[C@@H](C)C2 1807813 HSLZWKCHHKDEHN-OAHLLOKOSA-N 429.582 5.365 0 50 IKAA O=c1cc(-c2ccccc2)oc2cc(OCc3ccccc3)cc(OCc3ccccc3)c12 1901715 LYEKXYDSEMGKQF-UHFFFAOYSA-N 434.491 6.618 0 50 IKAA biogenic Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)OCc1cc(Cl)nc(Cl)c1 2557761 QESKAWJMZUOGIY-UHFFFAOYSA-N 447.105 6.407 0 50 IKAA COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)COc1ccc(C)cc1 2844445 GWDBJPDPYSIBGG-UHFFFAOYSA-N 430.504 5.953 0 50 IKAA CCOc1ccccc1Nc1nnc(-c2cc3cc(Br)ccc3oc2=O)s1 2980529 QBXWITTVIKTUDD-UHFFFAOYSA-N 444.310 5.216 0 50 IKAA O=C(NC(c1ccccc1)(c1ccccc1)c1ccccc1)Oc1ccc2ccccc2c1 4565913 OUOCABIWSLFOPY-UHFFFAOYSA-N 429.519 6.920 0 50 IKAA Clc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccncc2)cc1 6444792 RECBXZKDZRLXGY-PZJWPPBQSA-N 440.728 5.740 0 50 IKAA CCOc1ccccc1N1CCN(C(=O)[C@@H](Sc2ccccc2)c2ccccc2)CC1 8666165 CVDCNSWAKGHLPW-VWLOTQADSA-N 432.589 5.268 0 50 IKAA Cc1cc(NC(=O)COc2ccc(C3CCCCC3)cc2)ccc1NC(=O)c1ccco1 16282702 KBXKORIZEMTWGR-UHFFFAOYSA-N 432.520 5.906 0 50 IKAA COc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccc(F)cc3)nc21 20602888 PBUVVTWJEBGTGI-UHFFFAOYSA-N 429.423 5.196 0 50 IKAA CCCCCOc1cc2c(cc1-c1cc(/C=C\C(=O)O)ccc1O)C(C)(C)CCC2(C)C 90441368 APJSHECCIRQQDV-BENRWUELSA-N 436.592 7.075 0 50 IKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4CC5(CC[C@]4(C)[C@@H]3CC[C@@]12C)OCCO5 257347391 GPAYFLROALHUFV-MJPVAUJSSA-N 428.701 7.771 0 50 IKAA CC(=O)O[C@@H]1C[C@@H]2CC[C@@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@]4(C)CC[C@H]3[C@]2(C)CC1=O 257348329 DKOFZQMYSDOQHR-BXIKIUMOSA-N 444.700 7.218 0 50 IKAA O=C(/C=C/c1cccc(Cl)c1)NCC1CCN(C(=O)/C=C/c2cccc(Cl)c2)CC1 1115400 IVXCKLMGEGOJAW-FIFLTTCUSA-N 443.374 5.075 0 50 IKAA CCCc1sc(NC(=O)c2ccccc2OC)nc1-c1ccc(Br)cc1 1180338 PJJCLPUADWNHCQ-UHFFFAOYSA-N 431.355 5.786 0 50 IKAA CC(C)CCSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)C[C@H](C(C)C)OC3 2191534 BBKUBGNHNAQHNO-LJQANCHMSA-N 442.650 5.742 0 50 IKAA O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)c1ccc(Cl)cc1 2339669 SUQJUFYNFMDDNM-UHFFFAOYSA-N 441.339 5.668 0 50 IKAA C[C@H](NC(=O)c1ccccc1SCc1ccccc1)c1ccc(Br)cc1 2814256 QKNUMAPEUMVVRW-INIZCTEOSA-N 426.379 6.232 0 50 IKAA O[C@@H](Cn1nc(-c2ccccc2)cc1-c1ccccc1)Cn1c2ccccc2c2ccccc21 2968256 ATMQAMBJEBBPPX-XMMPIXPASA-N 443.550 6.386 0 50 IKAA Cc1c(Cc2ccccc2)sc(NC(=O)/C=C/c2cccc3ccccc23)c1C(N)=O 2996440 RNESHKDTTSYYKX-CCEZHUSRSA-N 426.541 5.551 0 50 IKAA CCCCN(CCCC)c1nc2ccccc2nc1NS(=O)(=O)c1ccc(C)cc1 3001630 OWWXABPPHIEGKI-UHFFFAOYSA-N 426.586 5.146 0 50 IKAA CCOC(=O)c1cnc(Nc2nc3ccccc3s2)nc1CSc1ccc(C)cc1 9109158 YWNNWLQHVKFZCY-UHFFFAOYSA-N 436.562 5.607 0 50 IKAA COc1cc(-c2cccnc2)cc2c1OCCN(Cc1ccc(-c3ccccc3Cl)o1)C2 12191312 BLMLKHIXURNCJA-UHFFFAOYSA-N 446.934 6.065 0 50 IKAA Cc1ccccc1CCN1CCC(CN(C(=O)/C=C/c2ccccn2)C2CCCC2)CC1 12307873 VTDJDVGIBDKSCC-BUHFOSPRSA-N 431.624 5.129 0 50 IKAA COc1cccc(-c2ccccc2NC(=O)C2CCN(Cc3cccc(F)c3F)CC2)c1 12576642 GOXRTALNOKECMV-UHFFFAOYSA-N 436.502 5.491 0 50 IKAA COc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)cc1OC 25576839 GTXCIKPYPKUARR-RBJSKKJNSA-N 436.511 6.099 0 50 IKAA CCCCCCn1c(=O)c(C(=O)Nc2ccccc2Br)c(O)c2ccccc21 100534646 KWVNYXNSUATJLN-UHFFFAOYSA-N 443.341 5.302 0 50 IKAA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1c1ccc(Oc2ccc(-c3ccccc3)cc2)cc1 239164983 NHCHWNYBGKLJJE-DYIJDPQUSA-N 433.507 5.703 0 50 IKAA CCCc1cc(N(C)C[C@H]2CCCCN2C(=O)CC(C)(C)C2CCCCC2)nc(Cl)n1 1875336671 JJPXGYGFINSXKF-OAQYLSRUSA-N 449.083 5.896 0 50 IKAA O=C(Nc1ccc2oc(-c3ccccc3Br)nc2c1)c1cc2ccccc2o1 841559 KGUHPEWWVWHLPX-UHFFFAOYSA-N 433.261 6.256 0 50 IKAA COc1cc(Cl)c(C)cc1NC(=O)COc1ccc(Br)cc1C(C)(C)C 951519 VUJZTVPGEBKYOB-UHFFFAOYSA-N 440.765 5.735 0 50 IKAA Cc1c(Cl)ccc2c(C(=O)N[C@@H](C)c3ccc4c(c3)OCO4)cc(-c3ccccn3)nc12 1073349 LYFXRTVFVNKDND-HNNXBMFYSA-N 445.906 5.478 0 50 IKAA O=C(NC(=S)Nc1ccc2oc(-c3ccc4ccccc4c3)nc2c1)c1cccs1 1180473 RJQKGSTWIJEJJI-UHFFFAOYSA-N 429.526 5.836 0 50 IKAA CC[C@@H](OC(=O)c1cc(-c2ccc(C(C)C)cc2)nc2ccccc12)C(=O)c1ccccc1 2079449 PHWCBSZDDSGQES-HHHXNRCGSA-N 437.539 6.844 0 50 IKAA Cc1ccc(-c2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c3ccccc3n2)cc1C 2760408 NGVMOCFVVQOEMW-UHFFFAOYSA-N 445.563 5.212 0 50 IKAA CCOC(=O)c1c(NC(=O)[C@@]2(C)CC2(Cl)Cl)sc(C)c1-c1ccc(OC)cc1 2763072 UGEJAQAFFOJUNX-LJQANCHMSA-N 442.364 5.431 0 50 IKAA O=C(CSc1nnc(-c2cccc(Cl)c2)o1)Nc1nc(-c2ccccc2)cs1 2872480 OLCMDUVQPZFSFS-UHFFFAOYSA-N 428.926 5.244 0 50 IKAA CCOC(=O)c1c(NC(=O)c2ccco2)sc(-c2ccccc2)c1Cc1ccccc1 2999236 CJKVTOMBXIETQJ-UHFFFAOYSA-N 431.513 6.028 0 50 IKAA CCCCSc1nnc2c(n1)O[C@H](c1cccnc1)Nc1ccc(Br)cc1-2 8452905 NKPNGJNKPVQRLM-QGZVFWFLSA-N 444.358 5.091 0 50 IKAA COc1cc(CN2CC[C@H](c3cccc(F)c3)Sc3ccccc32)cc(OC)c1O 11913608 WNUXVIJVRVQAAJ-JOCHJYFZSA-N 425.525 5.792 0 50 IKAA CCn1cc(CN2CCC[C@H](C(=O)Nc3cccc(-c4cc5ccccc5[nH]4)c3)C2)c(C)n1 12072995 RTFURTSIKJGZHS-QFIPXVFZSA-N 441.579 5.210 0 50 IKAA Cc1nc(NCc2cccn2-c2nccs2)sc1-c1ccn(-c2ccccc2F)n1 12122430 RWBWUADGAQIOMK-UHFFFAOYSA-N 436.541 5.303 0 50 IKAA O=C(Nc1ccc(F)c(Cl)c1)c1cc2c(C(F)(F)F)nn(-c3ccccc3)c2s1 13961183 BMBPVYFEFOIJKJ-UHFFFAOYSA-N 439.821 6.151 0 50 IKAA O=C(CSc1nnc(C23CC4CC(CC(C4)C2)C3)o1)c1ccc(-c2ccccc2)cc1 16381661 VWIJMAJARUFQAB-UHFFFAOYSA-N 430.573 6.179 0 50 IKAA Cc1ccccc1-n1nnnc1[C@H](c1ccccc1)N(C)Cc1cccc(C(F)(F)F)c1 22077939 BAXBPOVWBAIAFP-QFIPXVFZSA-N 437.469 5.211 0 50 IKAA Fc1ccccc1[C@@H]1Oc2ccccc2C2=C1[C@H](c1ccc(Cl)cc1)N1NC=NC1=N2 25783755 FQYHPBCXTOWINF-GOTSBHOMSA-N 430.870 5.283 0 50 IKAA O=C1[C@H]2[C@@H](c3ccc(Cl)cc3)N(c3ccccc3)O[C@H]2C(=O)N1c1cccc(Cl)c1 136642520 LIVXGYDERIEEOG-PWRODBHTSA-N 439.298 5.045 0 50 IKAA O=C(Oc1ccc(-c2ccccc2)cc1)c1ccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 239235359 VVQKZKRZFXMBPQ-KXTAGPOFSA-N 437.495 5.108 0 50 IKAA Cc1ccc(N2C(=O)/C(=C\c3ccc(F)c(-c4cccs4)c3)c3ccccc3C2=O)cc1 1875309794 NZVDVBVGHPUBOF-JCMHNJIXSA-N 439.511 6.590 0 50 IKAA CC[C@H](C)NC(=O)c1ccc(NC(=O)Nc2cnn(-c3ccc(C)cc3)c2C(C)C)cc1 1875329033 ABCODUVBZYVECR-SFHVURJKSA-N 433.556 5.476 0 50 IKAA Cc1cccc([C@@H]2CCCCCN2C(=O)C[C@H](C(N)=O)c2ccc(Cl)cc2Cl)c1 1875346504 GERKJUFGFZUDCW-FPOVZHCZSA-N 433.379 5.405 0 50 IKAA Cc1cc(NC(=O)[C@H](C)Oc2ccc3c(c2)CCC3)n(-c2cccc(C(F)(F)F)c2)n1 2325842880 LXXRFTUAKKFNSI-HNNXBMFYSA-N 429.442 5.094 0 50 IKAA O=C(NCc1ccc2c(c1)CNC2)c1cn(-c2ccccc2)nc1-c1cccc2ccccc12 2325879690 DILQTDFNAVJDOO-UHFFFAOYSA-N 444.538 5.226 0 50 IKAA O=C(NCc1ccccc1C(F)(F)F)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12 1111314 FKZMKULYQWDNEF-UHFFFAOYSA-N 446.379 5.283 0 50 IKAA CCCn1c(CCc2ccccc2)nnc1SCC(=O)Nc1ccccc1C(F)(F)F 1129056 FZXLDYNJKWRGTA-UHFFFAOYSA-N 448.514 5.223 0 50 IKAA Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccccc3C(F)(F)F)cc2)cc1 1131598 UHQIVROISGMHIH-UHFFFAOYSA-N 448.466 5.091 0 50 IKAA CC[C@@H](Sc1nnnn1-c1ccccc1)C(=O)N1c2ccccc2Sc2ccccc21 1155519 PXWFZIYZXQMZEY-LJQANCHMSA-N 445.573 5.363 0 50 IKAA O=C1OC(c2ccc(F)cc2)=N/C1=C/c1cccc(OCCOc2ccccc2Cl)c1 2823457 RFAXBTOWRVUMGH-RCCKNPSSSA-N 437.854 5.281 0 50 IKAA Cc1ccccc1CN1C(=O)[C@](O)(CC(=O)c2ccc(Cl)s2)c2cc(Cl)ccc21 2846248 FXKMWRVKEGCRLD-QFIPXVFZSA-N 446.355 5.371 0 50 IKAA Cc1cc2nc(-c3ccc(C)c(NC(=O)c4cc(Cl)ccc4Cl)c3)oc2cc1C 2974287 UUPGQCKJKIGQGE-UHFFFAOYSA-N 425.315 6.979 0 50 IKAA CCSC(SCC)[C@@H]1O[C@H](c2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]21 3949087 LDBUJIGWHJRDNE-PVIWCNJMSA-N 432.607 5.416 0 50 IKAA O=C1O[C@@H]2C[C@H]3C[C@@H]2[C@H]1[C@@H]3C(=O)Nc1ccc(Oc2ccccc2-c2ccccc2)cc1 8715680 QBBBQKLXRHRJKQ-PHRSOMKHSA-N 425.484 5.282 0 50 IKAA COc1cc(-c2cccc(OC)c2OC)cc2c1OCCN(CC[C@H](C)c1ccccc1)C2 11815673 JVUTYFVODYYMPZ-FQEVSTJZSA-N 447.575 5.768 0 50 IKAA Cc1ccc(-c2cc(C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3c3ccccn3)[nH]n2)s1 11820141 RCMCDTWLHMHNQH-XMMPIXPASA-N 439.544 5.111 0 50 IKAA Cc1cccc(-c2nc3c(C)cccc3cc2CN(CCN(C)C)C(=O)c2cccs2)c1 11839327 SKVVWWNKNPSTKU-UHFFFAOYSA-N 443.616 5.784 0 50 IKAA Cc1nc([C@H](C)NC(=O)c2csc3nc(-c4cccc(C(F)(F)F)c4)cn23)cs1 11935602 DAPBMTGOMMGFHM-JTQLQIEISA-N 436.484 5.338 0 50 IKAA Cc1ccccc1CSc1nnc(CN(C)Cc2sccc2C)n1C[C@H]1CCCO1 12155257 SRCMIBKSBRJSIM-HXUWFJFHSA-N 442.654 5.060 0 50 IKAA COc1ccc(NC(=O)Nc2nn(Cc3c(F)cccc3Cl)cc2Cl)c(OC)c1 20247509 HEMXDYDZTMOZDS-UHFFFAOYSA-N 439.274 5.039 0 50 IKAA Clc1cc(Cl)c2c(c1)[C@H]1CC(c3ccccc3)=NN1[C@H](c1ccc3c(c1)OCO3)O2 25576324 MMVXZRVACCTCHY-XXBNENTESA-N 439.298 5.964 0 50 IKAA CCOc1ccc(C2=NN3[C@@H](C2)c2cccc(OC)c2O[C@H]3c2ccc(OC)cc2)cc1 238937442 VLHRXUDAKOMLIY-OZXSUGGESA-N 430.504 5.345 0 50 IKAA CCCCCC[C@]1(O)[C@@H](C)[C@@H](c2ccc(Cl)cc2)N[C@@H](c2ccc(Cl)cc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c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(-c2ncc[nH]2)cc1 1875272762 MEIOWDSUVSAWPN-UHFFFAOYSA-N 427.508 6.206 0 50 IKAA O=C(Nc1nc(-c2ccccn2)nc2sccc12)c1ccc(SC(F)(F)F)nc1 1875362728 QHLGCSFSWSRYNM-UHFFFAOYSA-N 433.440 5.013 0 50 IKAA Cc1ccc(C)c(NC(=O)[C@H](OC(=O)c2nc3ccccc3cc2Cl)c2ccccc2)c1 2325874399 LDOACYZPJYENDA-XMMPIXPASA-N 444.918 6.042 0 50 IKAA COC(=O)C1=CN([C@H](C)c2ccccc2)C=C(C(=O)OC)C1c1ccc(Cl)cc1Cl 968769 ROUMYKYDXJPWMB-CQSZACIVSA-N 446.330 5.268 0 50 IKAA C[C@@H](Oc1ccc(C(=O)NC2CCCCC2)cc1)C(=O)Nc1ccccc1C(F)(F)F 1791738 KWGYOAUYRUYUDP-OAHLLOKOSA-N 434.458 5.174 0 50 IKAA CCOC(=O)c1c(NC(=O)c2ccccc2CCc2ccccc2)sc2c1CC[C@H](C)C2 1807824 SAMXSGFSXAQJHK-SFHVURJKSA-N 447.600 6.087 0 50 IKAA COc1ccccc1-c1cc(-c2ccccc2)nc2sc(C(=O)c3ccccc3)c(N)c12 2031371 XNDIUCNQLHAPMI-UHFFFAOYSA-N 436.536 6.452 0 50 IKAA CC[C@@H](NC(=O)c1cc(-c2ccc(C)c(C)c2)nc2ccccc12)c1ccc(C(C)C)cc1 2105112 RZYKEYVOMXMLKU-HHHXNRCGSA-N 436.599 7.523 0 50 IKAA O=C(NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3s2)c1)c1ccc(F)cc1 2122050 FHDBVAAIFOFFSE-UHFFFAOYSA-N 441.940 5.883 0 50 IKAA Cc1cccc(-n2c(CNc3ccccc3)nnc2SCC(=O)c2ccc(Cl)cc2)c1 2544663 XNIDYHVROLMDPM-UHFFFAOYSA-N 448.979 5.816 0 50 IKAA CCCCn1c2ccccc2c2nnc(S[C@@H](CC)C(=O)Nc3ccccc3OC)nc21 2751035 QZSBBSNBMDVPHQ-FQEVSTJZSA-N 449.580 5.298 0 50 IKAA CCCCC(=O)N(c1ccc(C(=O)O)cc1)c1nc(-c2ccc(Cl)cc2)c(CC)s1 2838821 HVWLSDCKJPYKLH-UHFFFAOYSA-N 442.968 6.579 0 50 IKAA O=C(Nc1ccccc1C(=O)OCc1cccc(C(=O)c2ccccc2)c1)c1ccccc1 2868200 QWCFNUWNWMUJMI-UHFFFAOYSA-N 435.479 5.527 0 50 IKAA COc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3C)c2)cc1Cl 2879625 GKIMQHYFMCNURP-UHFFFAOYSA-N 444.940 5.019 0 50 IKAA CCOC(=O)[C@@H]1CCC2=C1c1c(ccc3ccccc13)N[C@H]2c1ccc(Br)cc1 2963186 HSGZDBKSGJHBGJ-YKSBVNFPSA-N 448.360 6.496 0 50 IKAA Nc1cc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)cc(Oc2ccccc2)c1 3879118 CFCONDZHENVSFY-UHFFFAOYSA-N 446.510 6.166 0 50 IKAA Fc1ccccc1COc1ccccc1CNc1ccc(N2CCOCC2)c(Cl)c1 6460237 HBZNZRIIIREERJ-UHFFFAOYSA-N 426.919 5.507 0 50 IKAA CCOc1ccc(NC(=O)[C@@H]2CCCN(c3ccc(Sc4ccc(C)cc4)nn3)C2)cc1 8592514 UYVQWZWHCKHONE-LJQANCHMSA-N 448.592 5.190 0 50 IKAA Cc1ccc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc1-c1nc2ncccc2o1 9600976 UHMRUVCXPQNASF-UHFFFAOYSA-N 429.863 6.364 0 50 IKAA Cc1ccc(N2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)[C@@H](c4ccccc4)N3C2=S)c(C)c1 12661637 NEPOQNDEHSXVGG-UKILVPOCSA-N 437.568 5.433 0 50 IKAA biogenic O=C(c1ccccc1)[C@@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccccc3)=NN12 13616379 OMKBOWOWNSAJIP-OFNKIYASSA-N 433.305 5.202 0 50 IKAA Cc1ncsc1C(=O)N1N=C2/C(=C/c3cccs3)C[C@H](C)C[C@H]2[C@H]1c1cccs1 13881941 VEDPLASXZAZMKR-GOEPJCKKSA-N 439.631 6.257 0 50 IKAA O=C(NCc1ccccc1F)c1cc(-c2ccncc2)nc2ccc(Br)cc12 16392673 YLLVXAJLCZCYKP-UHFFFAOYSA-N 436.284 5.128 0 50 IKAA c1ccc(C2=C(c3ccccc3)[C@@H](c3ccccc3)[C@H](c3ccccc3)[C@H]2c2ccccc2)cc1 245189301 ONCRRKVNEMITTH-MAGSOHPQSA-N 448.609 8.962 0 50 IKAA O=C(O)c1cc(Cl)cc2c1N[C@H](c1cccc(OC(F)(F)F)c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]21 247395691 MDYBVKDISQFLKR-ZZFAQSIGSA-N 437.845 6.233 0 50 IKAA C[C@@H]1[C@H](O)CC[C@@H]2[C@]1(C)CC[C@@H]1[C@]2(C)CC[C@]2(C)[C@@H]3CC(C)(C)CC[C@]3(C)CC[C@]12C 248341982 XCDQFROEGGNAER-VPRVGWNGSA-N 428.745 8.249 0 50 IKAA biogenic CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@](Cl)(N=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257350622 YUFHRWHHAMPWQY-DLDPTGDWSA-N 436.124 8.809 0 50 IKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@]4(C)CC[C@H]32)C1 257359042 YAXRKAKOIWXVHL-OQYFKRDASA-N 440.712 7.982 0 50 IKAA COc1ccc([C@@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4CC(C)C)cc1 888089835 KLWDSPAVOUMJAJ-QHCPKHFHSA-N 429.520 5.156 0 50 IKAA O=C(Nc1ccc(OC[C@H]2CCCCO2)cc1)c1ccc(CSc2ccccn2)cc1 952974443 JLTVORXQJATQND-HSZRJFAPSA-N 434.561 5.574 0 50 IKAA O=C(Nc1nnc(-c2cccc(Br)c2)s1)c1cccc(C(F)(F)F)c1 1875303368 QOYVLZHNZGAOIM-UHFFFAOYSA-N 428.233 5.239 0 50 IKAA O=C1CCCc2c(cccc2OC(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)N1 1875337014 PCMZDFGFBSNCMU-UHFFFAOYSA-N 426.447 5.535 0 50 IKAA Fc1cccc(-n2nc(Cc3c(Cl)cccc3Cl)nc2[C@@H]2CCn3ccnc3C2)c1 1875349293 SREDSSSSMXLTGQ-CQSZACIVSA-N 442.325 5.231 0 50 IKAA Cc1ccc(-c2nc(-c3ccc(N(C)C)nc3)nn2[C@@H](C)C2CCOCC2)c(F)c1Cl 1875349470 YKIMFDWLRPIFET-HNNXBMFYSA-N 443.954 5.162 0 50 IKAA O=C(N[C@@H](c1ccccc1)C12CC3CC(CC(C3)C1)C2)c1cnoc1Cc1ccccc1 2325825676 YWZYEIWQGTTZHW-MFWYUJQYSA-N 426.560 5.953 0 50 IKAA COc1ccc(-c2cc(C(=O)Nc3ccc(C)c(Cl)c3)c3ccccc3n2)cc1OC 995738 QLHOMQCKIKXUEM-UHFFFAOYSA-N 432.907 6.133 0 50 IKAA COc1ccc2sc(S[C@H]3CC(=O)N(c4ccc(Cl)c(Cl)c4)C3=O)nc2c1 1141591 MTKCYOFQOYXWFY-HNNXBMFYSA-N 439.345 5.036 0 50 IKAA Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=S)NC(=O)c1cccc(F)c1 1169964 KBBHGAXHILVWEM-UHFFFAOYSA-N 439.899 5.723 0 50 IKAA CCCOC(=O)Oc1ccc2c(=O)c(Oc3cc(C)cc(C)c3)c(C(F)(F)F)oc2c1 1769104 FIXHMEZOHYBVSW-UHFFFAOYSA-N 436.382 6.146 0 50 IKAA Cc1ccccc1Cn1nc(C)c(NC(=O)[C@H](Sc2ccccc2)c2ccccc2)c1C 2104997 DJQKWFUQOLFMJH-AREMUKBSSA-N 441.600 6.329 0 50 IKAA O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1ccc2ccccc2c1 2143431 JLHBKCCQCLXVIX-UHFFFAOYSA-N 429.086 6.404 0 50 IKAA CCCN(CC1CC1)c1nc(C)nc(Nc2c(Cl)cc(Cl)cc2Cl)c1Cl 2511843 KNADXBVKFAUMCR-UHFFFAOYSA-N 434.198 6.769 0 50 IKAA biogenic,in-vivo CCOC(=O)c1cc(C(=O)c2cccc3ccccc23)n2cnc(-c3cccs3)cc12 2529466 RUQFTGHNXIHWKR-UHFFFAOYSA-N 426.497 5.624 0 50 IKAA CC(=O)c1cccc(NC(=O)N2CCC[C@H](C(=O)c3ccc4c5c(cccc35)CC4)C2)c1 14955149 UWEFOLKNPGCCED-NRFANRHFSA-N 426.516 5.268 0 50 IKAA O=C(C1CCOCC1)N1CCc2c([nH]c3ccccc23)[C@H]1c1cccc(C(F)(F)F)c1 14962508 NINXYBPEMKLHSM-JOCHJYFZSA-N 428.454 5.087 0 50 IKAA CCC(=O)N1CCOc2c(cc(-c3cccc(Cl)c3)cc2OCc2ccsc2)C1 14984110 YRKRKZMGYRKREL-UHFFFAOYSA-N 427.953 5.779 0 50 IKAA COc1ccc2cc([C@H](C)C(=O)Oc3ccc4c(Br)cccc4c3)ccc2c1 90548367 IEVYZTREZUZVFL-HNNXBMFYSA-N 435.317 6.473 0 50 IKAA in-vitro Cc1ccccc1N1C(=O)[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(C(C)(C)C)cc2)C1=O 137836071 LNTRJTHXPKASLK-CCDWMCETSA-N 440.543 5.344 0 50 IKAA COc1ccc(Cl)cc1CSC1=N[C@](C)(c2ccc(Br)cc2)C(O)=N1 328593156 LFXQRCASGQTNOL-GOSISDBHSA-N 439.762 5.586 0 50 IKAA COc1ccc(CCn2c(C)c(C(C)=O)c3cc(OC(=O)c4ccco4)ccc32)cc1OC 999199 FIQXWJKFHPGRSD-UHFFFAOYSA-N 447.487 5.224 0 50 IKAA COc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(Cl)ccc4o3)cc2)c1 1173967 FJLQKENGDUQSJZ-UHFFFAOYSA-N 437.908 5.284 0 50 IKAA O=C(Nc1ccc(Cl)c(-c2nc3ccccc3s2)c1)c1ccc(Br)o1 1216663 WFKFEXMVIJYQRK-UHFFFAOYSA-N 433.714 6.225 0 50 IKAA Cc1cc(C(F)F)nn1[C@@H](C)c1nnc(Nc2ccn(Cc3ccccc3Cl)n2)s1 2731206 VLXRVQJFPKQIJM-LBPRGKRZSA-N 449.918 5.232 0 50 IKAA Brc1ccc2nc(Nc3cccc4ccccc34)nc(-c3ccccc3)c2c1 2811565 JPASMDCEXISWRW-UHFFFAOYSA-N 426.317 6.956 0 50 IKAA Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc2C)c1 2874801 HFPXCDYPTSVLLZ-UHFFFAOYSA-N 432.904 5.149 0 50 IKAA CCCCC(=O)Nc1ccc(NC(=O)c2cc(Cl)c(OC)c(Cl)c2)cc1OC 2887037 NBQZFASMZYWOMA-UHFFFAOYSA-N 425.312 5.392 0 50 IKAA COc1cc(NC(=O)c2cc(Cl)ccc2Cl)c(OC)cc1NC(=O)c1ccccc1 2993170 YXNYYRCDZYVYRC-UHFFFAOYSA-N 445.302 5.515 0 50 IKAA CC(=O)Oc1ccc2c(=O)c(Oc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)oc2c1 2997680 FZKCGFUZYXIZCM-UHFFFAOYSA-N 440.373 6.196 0 50 IKAA CCC(C)(C)c1ccc(Oc2ccc(NC(=O)c3ccc4ccccc4c3O)cc2)cc1 3123011 AKXJAFSMLGDBFW-UHFFFAOYSA-N 425.528 7.278 0 50 IKAA CCOc1ccc(NC(=O)CCCC(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)cc1 8449780 FCSQPKZLJDSUKN-UHFFFAOYSA-N 445.515 5.287 0 50 IKAA COc1cccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2cccnc2)c1 9461670 LROVZOAGPFJGQA-IFMALSPDSA-N 436.309 5.095 0 50 IKAA c1ccc(-c2nn(-c3ccccc3)cc2CN[C@H]2CCCc3c2cnn3-c2ccccn2)cc1 15075022 QXIDJIQGQGBYKM-VWLOTQADSA-N 446.558 5.287 0 50 IKAA COc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2ccc(NC(C)=O)cc2)c(F)c1 20452945 RLPHFLOKGGFPFZ-HHHXNRCGSA-N 443.522 5.422 0 50 IKAA C[C@H](Cn1nc(C(F)(F)F)cc1C1CC1)c1nc(-c2ccc3c(c2)OCCO3)cs1 20605996 ZECJCSVKLYBNRB-GFCCVEGCSA-N 435.471 5.478 0 50 IKAA O=C(Nc1cc(Cl)c(Cl)cc1Cl)Oc1c(Cl)cc(Cl)c2cccnc12 25693621 BJIMETZEKZUZDD-UHFFFAOYSA-N 436.509 7.113 0 50 IKAA Cc1[nH]c2ccc(OCc3ccccc3)cc2c(=O)c1CN1C[C@@]2(C)C[C@H]1CC(C)(C)C2 138938788 BYQJGFLOOFXNPR-PIKZIKFNSA-N 430.592 5.816 0 50 IKAA COc1cccc([C@@H]2CC(c3cccc(N(C)C)c3)=NN2C(=S)Nc2ccccc2)c1 225516680 YPOBMGZEPGDYSN-DEOSSOPVSA-N 430.577 5.309 0 50 IKAA CC(=O)O[C@@H]1CC[C@@]2(C)C3=C(CC[C@@H]2C1)C1=CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@]1(C)CC3 257349767 QZSOQOOFGQQOKW-DPWRAVFVSA-N 438.696 8.046 0 50 IKAA C[C@@H]1CC[C@@]2(C)[C@H](C1)C(=O)C[C@H]1[C@@H]3CC[C@@H]4[C@@H](CN5C[C@H](C)CC[C@H]5[C@@]4(C)O)[C@@H]3C[C@@H]12 1848443763 YSOKTNCRCPDOCA-KLPJCHFGSA-N 427.673 5.162 0 50 IKAA CCOc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(Cl)cc3Cl)c2)cc1 842356 XIULKIVCQLYOIU-UHFFFAOYSA-N 429.303 5.897 0 50 IKAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc2oc(-c3cccnc3)nc2c1 1115920 DCYISAAVJNXOMS-LBPRGKRZSA-N 428.275 5.603 0 50 IKAA COc1ccc(NC(=S)Nc2ccccc2Sc2ccc(Cl)cc2)cc1OC 1119910 NVVAAOCQRPOCPL-UHFFFAOYSA-N 430.982 6.317 0 50 IKAA O=C(Nc1ccc(O)cc1)c1ccc(Oc2cccc(C(=O)Nc3ccc(O)cc3)c2)cc1 1161025 ROLQNVGWGMJHIR-UHFFFAOYSA-N 440.455 5.395 0 50 IKAA Cc1ccc(-n2c(SCc3ccc(Cl)cc3Cl)nnc2-c2ccncc2)cc1 1818770 NSJIBLKTBZCGPV-UHFFFAOYSA-N 427.360 6.237 0 50 IKAA O=C(NC(=S)Nc1cc(Cl)c(Cl)cc1Cl)c1ccc(-c2ccccc2)cc1 2052194 RCLONOWJODFOPM-UHFFFAOYSA-N 435.763 6.441 0 50 IKAA COc1cc2cc(C(=O)N[C@H](C)c3ccccc3)cc(-c3ccc(C)cc3)c2cc1OC 2252135 NCQYZTZMUAYSNA-LJQANCHMSA-N 425.528 6.323 0 50 IKAA COc1cc2c(cc1NC(=O)N1c3ccccc3Sc3ccccc31)oc1ccccc12 2324483 IAADGKXTBLGXBM-UHFFFAOYSA-N 438.508 7.429 0 50 IKAA CC(C)OC(=O)c1c(NC(=O)c2c(F)c(F)c(F)c(F)c2F)sc2c1CC[C@@H](C)C2 2742158 MLISFKPMSWVNEE-MRVPVSSYSA-N 447.425 5.386 0 50 IKAA COc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)COc2ccccc2)cc1C 12000527 SXFZZHBNCSOBMU-HHHXNRCGSA-N 426.516 5.038 0 50 IKAA c1ccc(-n2cccc2CN(Cc2cccnc2)C[C@H]2CCCN(C3CCCCC3)C2)nc1 12308843 PIUWYLSUBZHTIW-RUZDIDTESA-N 443.639 5.314 0 50 IKAA Cc1ccc2nc(-c3ccc(C)c(C)c3)cc(C(=O)N3CCN(Cc4ccccc4)CC3)c2c1 20407638 RWJZGZRBFTVMFV-UHFFFAOYSA-N 449.598 5.785 0 50 IKAA Fc1ccccc1[C@@H]1Oc2ccccc2C2=C1[C@@H](c1ccc(Cl)cc1)N1NC=NC1=N2 25783753 FQYHPBCXTOWINF-PKTZIBPZSA-N 430.870 5.283 0 50 IKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H](C[C@H]5CCCC[C@]54C(C)=O)[C@H]3C[C@@H]3O[C@@]32C1 252695082 UOCUEIOMIAYZNI-UBILIORQSA-N 428.613 5.468 0 50 IKAA COc1cc(/C=C/C(=O)O)cc(Br)c1OCc1c(Cl)cccc1Cl 325119657 SMQXPJFIFMLUEZ-AATRIKPKSA-N 432.097 5.441 0 50 IKAA Cc1ccc(-c2cc(C(=O)NC[C@@H]3CCCN(C)[C@H]3c3cccc(Cl)c3)n[nH]2)c(C)c1 1875351977 OSSAFDMPWIZOTP-CYFREDJKSA-N 436.987 5.160 0 50 IKAA CCCC[C@H](CC)c1cc(NS(=O)(=O)c2c(C)cc(Br)cc2C)n[nH]1 2325842403 XGLRPNGQAXKDRQ-AWEZNQCLSA-N 428.396 5.274 0 50 IKAA Cc1ccc(-c2csc3ncnc(SCC(=O)Nc4ccc(Cl)cc4)c23)cc1 955551 YLKGKXHRBFNIPA-UHFFFAOYSA-N 425.966 6.051 0 50 IKAA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccco3)c2C(=O)NCc2ccccc2)C1 1171044 BPZXUPRMXGBYIY-QGZVFWFLSA-N 436.577 5.674 0 50 IKAA O=C(N[C@@H](Nc1cccc(C(F)(F)F)c1)C(Cl)(Cl)Cl)c1ccc(Cl)cc1 2054665 SFDKCUYQCDHRET-CQSZACIVSA-N 446.083 5.897 0 50 IKAA Cc1cccc(C(=O)N[C@H](Nc2ccccc2C(F)(F)F)C(Cl)(Cl)Cl)c1 2688045 FYDZXSKSVCPIHD-HNNXBMFYSA-N 425.665 5.552 0 50 IKAA O=C(Nc1ccc(I)cc1F)c1cccc(OCc2ccccc2)c1 2880122 YQLFDFYUJASWNA-UHFFFAOYSA-N 447.247 5.262 0 50 IKAA Cc1cc(Cl)ccc1NC(=O)CN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 8829917 KFNHMGQTOQVWQC-UHFFFAOYSA-N 448.994 5.235 0 50 IKAA Cc1c(NC(=O)c2ccccc2Br)cccc1-c1nc2cc(Cl)ccc2o1 9846201 WFJNSROTQQPWBB-UHFFFAOYSA-N 441.712 6.471 0 50 IKAA CCc1c(C(=O)N2CCC[C@@H](c3ccccc3)CC2)c(=O)cc(C)n1Cc1cccs1 11909694 SGUJDUJFJXJZAY-OAQYLSRUSA-N 434.605 5.239 0 50 IKAA COc1ccc(-c2nn(-c3ccccc3C)cc2CN(C)Cc2csc(C)n2)cc1F 12584514 PJIDTQIJAJYYOX-UHFFFAOYSA-N 436.556 5.392 0 50 IKAA C[C@@H](NC(=O)CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1)c1ccccc1Cl 14977390 HJUAQDUINGFGCZ-OAHLLOKOSA-N 444.362 5.656 0 50 IKAA COc1ccc(-n2c(S)nnc2-c2ccc(COc3cc(C)ccc3C(C)C)o2)cc1 17099641 FZZMLVHIRBNXRA-UHFFFAOYSA-N 435.549 5.835 0 50 IKAA CC(C)(C)c1cc([C@H](c2cccc3ccccc23)N2CCOCC2)cc(C(C)(C)C)c1O 19773221 UHDCPMAUPDJITQ-AREMUKBSSA-N 431.620 6.562 0 50 IKAA CCCN1CCc2c(sc3nc(SCCC(C)C)n(-c4ccc(C)cc4)c(=O)c23)C1 19882824 IJOZVUVRODKCTH-UHFFFAOYSA-N 441.666 5.662 0 50 IKAA COc1ccc(-n2nc(C)c3c(C(F)F)cc(-c4ccc(OC)c(OC)c4)nc32)cc1 20602802 RYCMMYUQDWUKBZ-UHFFFAOYSA-N 425.435 5.359 0 50 IKAA CCOc1cccc2c1O[C@@H](c1ccc(OC)c(OC)c1)N1N=C(c3ccc(C)o3)C[C@@H]21 169685696 FJGWBBGQOFPIDQ-DFBJGRDBSA-N 434.492 5.246 0 50 IKAA CCOc1ccc2nc(SCC(=O)NCCc3c(C)[nH]c4ccc(F)cc34)sc2c1 252493585 NDKCKQKYVLYSJB-UHFFFAOYSA-N 443.569 5.075 0 50 IKAA COc1ccc2[nH]c3c(c2c1)CCC[C@H]3NC(=O)c1cnc2c(C(C)C)cccc2c1O 253623913 SQALIQZSTOKJNK-JOCHJYFZSA-N 429.520 5.361 0 50 IKAA biogenic Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CC[C@H](CC(C)(C)C)C3)c12 1875317512 AKRKECLUPMPPGY-OAHLLOKOSA-N 445.485 6.115 0 50 IKAA C=CC(=O)N(Cc1ccccc1Cl)[C@@H](C(=O)NC(C)(C)C)c1cncc2ccccc12 1875387817 ZEBJZJBLIFBLIX-HSZRJFAPSA-N 435.955 5.059 0 50 IKAA CC1(C)C[C@H](NC(=O)CCc2ccccc2)C[C@](C)(CNC(=O)CCc2ccccc2)C1 668767 HMRSMELJZQSKEX-CUBQBAPOSA-N 434.624 5.069 0 50 IKAA COc1ccc(Cc2nnc(NC(=O)c3ccc(-c4ccccc4)cc3)s2)cc1OC 804687 JVKIHCGAADPKST-UHFFFAOYSA-N 431.517 5.065 0 50 IKAA COc1ccccc1NC(=O)c1ccc(O[C@H](C)C(=O)Nc2cc(Cl)ccc2C)cc1 937763 VARMXOWLEKRXRI-MRXNPFEDSA-N 438.911 5.315 0 50 IKAA COc1ccc(NC(=O)c2cc3nc(-c4ccc(C)c(C)c4)cc(C(F)(F)F)n3n2)cc1 1009226 TUCOXXNSVQMXES-UHFFFAOYSA-N 440.425 5.293 0 50 IKAA CCN(CC)C(=O)COc1ccc(-c2nnc(NCc3ccccc3)c3ccccc23)cc1 1114514 RMPVJQWOQTUQJJ-UHFFFAOYSA-N 440.547 5.156 0 50 IKAA CCc1cc2c(=O)c(-c3ccc4c(c3)OCCCO4)coc2cc1OC(=O)c1cccs1 1131733 BSHQRLRHLYMZIB-UHFFFAOYSA-N 448.496 5.464 0 50 IKAA biogenic CCOc1ccc(NC(=O)[C@H](C)Sc2nc3ccc(NC(=O)CC)cc3s2)cc1 2366606 XJAQAGIFAIZVAZ-ZDUSSCGKSA-N 429.567 5.163 0 50 IKAA CC(C)(C)c1ccc(C(=O)N2CC(=O)Nc3ccc(F)cc3[C@H]2c2ccc(F)cc2)cc1 2724767 YRQGARKVIQQXCA-XMMPIXPASA-N 434.486 5.446 0 50 IKAA COC(=O)c1c(NC(=O)c2ccc(OC(F)F)cc2)sc2c1CC[C@@H](C(C)(C)C)C2 2735478 XRSHZKAJYLXSJW-CYBMUJFWSA-N 437.508 5.539 0 50 IKAA CCOc1cc(CNc2cc(Cl)ccc2C)cc(I)c1OC 2837922 LHOGBYLBLIOYKE-UHFFFAOYSA-N 431.701 5.272 0 50 IKAA COc1ccc(-c2csc(NC(=S)NC(=O)c3cccc4ccccc34)n2)cc1OC 2997436 QJMGVLPJPYTFDO-UHFFFAOYSA-N 449.557 5.107 0 50 IKAA CCc1ccc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)cc1 3002083 BCOSLZZEIYVIKW-HSZRJFAPSA-N 426.545 5.896 0 50 IKAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(NC(=O)Cc2ccccc2)cc1 12380811 VCSRDQQILYNXEM-HNNXBMFYSA-N 443.330 5.581 0 50 IKAA Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CN1CCCC[C@@H]1CCN1CCCC1=O 12454760 LPHUPCZQCFWKLK-LJQANCHMSA-N 435.490 5.036 0 50 IKAA Cc1nc([C@@H](C)NCc2cn(Cc3ccccc3)nc2-c2cc3ccccc3o2)cs1 12590431 VTJPJRCFKABWKU-QGZVFWFLSA-N 428.561 5.960 0 50 IKAA COCCN1CCC(CN(C)Cc2nc(-c3ccc(-c4ccccc4)cc3)oc2C)CC1 12710622 SUPAPPLOVRHTDB-UHFFFAOYSA-N 433.596 5.107 0 50 IKAA C[C@@]1(c2ccc(Br)cc2)Oc2ccccc2[C@H]2CC(c3cccs3)=NN21 13616561 SZRPHRMARURVQT-NQIIRXRSSA-N 425.351 5.927 0 50 IKAA Cc1ccc(C(=O)Nc2ccc(Nc3ccc(-n4nc(C)c(C)c4C)nn3)cc2)cc1C 82230666 YRVBRPQDYYOISG-UHFFFAOYSA-N 426.524 5.200 0 50 IKAA Cc1c(C)c(C)c2c(c1C)c(C(=O)c1cccc3ccccc13)c(C)n2CCC[C@@H](C)O 86032872 QOYZUJWRJNRARA-QGZVFWFLSA-N 427.588 6.729 0 50 IKAA C[C@](O)(c1ccccc1Cl)[C@H](c1ccc(OCCN2CCCC2)cc1)c1ccccn1 95918064 HFTLWXIJZPQFAT-FTJBHMTQSA-N 436.983 5.249 0 50 IKAA c1ccc(N2[C@@H]3c4ccccc4CCN3N(c3ccccc3)[C@@H]3c4ccccc4CCN32)cc1 216263648 APMRCQAMZADPEL-LOYHVIPDSA-N 444.582 5.957 0 50 IKAA CCOC(=O)c1ccc(NC(=O)[C@H](Sc2ccc3ccccc3n2)c2ccccc2)cc1 334163294 NPGOUSCTFXWTQN-XMMPIXPASA-N 442.540 5.884 0 50 IKAA Cc1cc(O)nc2cc(C(=O)OCc3cc(Cl)ccc3OCc3cccnc3)ccc12 808656605 DWISNUUPZKHMCU-UHFFFAOYSA-N 434.879 5.233 0 50 IKAA CC(C)c1ncc(OCc2ccccc2)c(C(=O)N(C)Cc2ccc(C(F)(F)F)cc2)n1 1875330150 PYGKVANSQUXNCC-UHFFFAOYSA-N 443.469 5.470 0 50 IKAA COc1cccc(OCc2cc(CNC(=O)[C@@H](C)c3cccc4ccccc34)ccc2F)c1 1875359324 ANRGZOGLAXDWSO-IBGZPJMESA-N 443.518 5.986 0 50 IKAA COc1ccc(-c2cc(C(=O)Nc3ccc(F)c(Cl)c3)c3ccccc3n2)cc1OC 688690 NUHQCVNXLLZOFW-UHFFFAOYSA-N 436.870 5.964 0 50 IKAA Cc1c(Cl)cccc1NC(=O)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 827019 YNAZIYGKGURDQC-UHFFFAOYSA-N 436.846 5.691 0 50 IKAA Cc1cc(F)ccc1NC(=O)c1cc(-c2ccccn2)nc2ccc(Br)cc12 1073854 IYVNZLWIXHPQNC-UHFFFAOYSA-N 436.284 5.759 0 50 IKAA C[C@H](NC(=O)c1ccccc1NC(=O)CSCc1cccc(Cl)c1)c1ccccc1 1148026 ZEHZDXCAWWEUQK-KRWDZBQOSA-N 438.980 5.703 0 50 IKAA Cc1c(Cl)cccc1NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 1204667 FUKIFEYKMIKKNG-XMMPIXPASA-N 436.964 5.675 0 50 IKAA CC(C)c1nc2sc3c(c2c(=O)n1N)C[C@H](c1ccccc1)S[C@@H]3c1ccccc1 1812424 MHHNOAAPAKEYPH-UYAOXDASSA-N 433.602 5.415 0 50 IKAA O=C(C[C@@H](c1ccc(Cl)c(Cl)c1)[C@H]1CCCCCCC1=O)c1ccc(Cl)cc1 2507261 FIGZYBNHRIZPHX-MOPGFXCFSA-N 437.794 7.543 0 50 IKAA CCCOC(=O)c1c(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)sc(C)c1-c1ccc(F)cc1 2764812 FJZXXBLABJKWAW-IRXDYDNUSA-N 445.512 5.035 0 50 IKAA CC[C@H](C)c1ccc(NC(=S)Nc2c(C)nn(Cc3c(F)cccc3Cl)c2C)cc1 2857318 XQLINZZWAXBISN-AWEZNQCLSA-N 445.007 6.663 0 50 IKAA COc1ccc(-c2ccccc2)cc1NCc1ccc(OC)c(OCc2ccccc2)c1 2893987 YCLIXFPPRLBSFJ-UHFFFAOYSA-N 425.528 6.562 0 50 IKAA Cc1ccc(C)c(NC(=O)c2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)c1 2938955 OHWIOUKRYUMXOV-UHFFFAOYSA-N 429.523 6.833 0 50 IKAA O=C(NCCC(c1ccccc1)c1ccccc1)c1ccccc1I 2998210 VRJQPKISRVBURU-UHFFFAOYSA-N 441.312 5.243 0 50 IKAA Cc1cccc([C@@]2(c3ccccc3)OC(=O)[C@@](c3ccccc3)(c3cccc(C)c3)OC2=O)c1 3080929 NKLQBTIQTRJJAO-LOYHVIPDSA-N 448.518 5.591 0 50 IKAA O=C(Nc1ccc(Cc2ccncc2)cc1)c1ccc(-c2cc3ccccc3oc2=O)cc1 9281371 GBIMRDBMWNANJF-UHFFFAOYSA-N 432.479 5.698 0 50 IKAA CCOC(=O)c1[nH]c2c(c1Cc1ccccc1OC)C(=O)C[C@@H](c1ccc(Cl)cc1)C2 9559797 VAHBVODPVHQBIS-KRWDZBQOSA-N 437.923 5.357 0 50 IKAA Cc1ccccc1-c1cn[nH]c1C1CCN(C(=O)c2cccc(-c3ccc(F)cc3)c2)CC1 11910075 VLKXCGYUFVRWSY-UHFFFAOYSA-N 439.534 6.211 0 50 IKAA COc1cccc2c1OCCCN(Cc1nc(-c3ccc(C(F)(F)F)cc3)oc1C)C2 12711615 OYDSAQNYWNSOLR-UHFFFAOYSA-N 432.442 5.462 0 50 IKAA O=C(Cc1ccsc1)N1CCC(c2nc(-c3cccnc3)ncc2-c2ccccc2)CC1 14960250 UJTMUAKKDMBMQG-UHFFFAOYSA-N 440.572 5.216 0 50 IKAA COc1ccccc1[C@H]1Oc2c(Cl)cc(Cl)cc2[C@H]2CC(c3ccccc3)=NN21 19898914 LKDWIBJAODAFFN-NFBKMPQASA-N 425.315 6.244 0 50 IKAA COc1ccc(-n2nc(C)c3c(C(F)(F)F)cc(C45CC6CC(CC(C6)C4)C5)nc32)cc1 20604660 KJUOXENCZZVTKK-UHFFFAOYSA-N 441.497 6.224 0 50 IKAA Cc1nn(-c2ccc(C(=O)O)cc2)c2nc(-c3ccc(Cl)s3)cc(C(F)(F)F)c12 20615496 SNBIXDSXJSBSPQ-UHFFFAOYSA-N 437.830 5.828 0 50 IKAA Cc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@]32C=C(O)CCC2)cc1 100670832 KUPWZHCHUWAHLW-IRLDBZIGSA-N 425.326 5.623 0 50 IKAA Cc1cc(Br)c(S(=O)(=O)Oc2ccc(Cl)c3cccnc23)cc1C 170615066 ZXFIMGJLFXJEBS-UHFFFAOYSA-N 426.719 5.035 0 50 IKAA C[C@@H]1CC[C@@H]2[C@H](C)[C@@H]3[C@H](C[C@@H]4[C@@H]5CC=C6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)OCN2C1 1772492026 GRMUAQMHJKQVFL-RFYYJIKOSA-N 427.673 5.629 0 50 IKAA O=S(=O)(Nc1cnn(Cc2ccc(Cl)cc2Cl)c1)c1ccc2ccccc2c1 649385 XYBILMJGISFSRB-UHFFFAOYSA-N 432.332 5.192 0 50 IKAA COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(C)c(C)c4)ccc3o2)cc1 1169821 IPJFTIAWTPUKJQ-UHFFFAOYSA-N 431.517 5.247 0 50 IKAA CC(C)OC(=O)c1c(NC(=O)c2sc3ccccc3c2Cl)sc2c1CC[C@H](C)C2 2080123 ZMJMKQUNVDSALW-LBPRGKRZSA-N 448.009 6.559 0 50 IKAA C[C@H]1CCc2cc(F)ccc2N1C(=O)c1cccc(COc2cc(Cl)ccc2Cl)c1 2089546 ITMLVIBKIZJZFY-HNNXBMFYSA-N 444.333 6.693 0 50 IKAA O=C(Nc1ccc(F)cc1)Nc1nnc(COc2ccc(C3CCCCC3)cc2)s1 2329364 LPTNEUVGRNYSOH-UHFFFAOYSA-N 426.517 5.948 0 50 IKAA O=C(CSc1nccc(-c2ccc(F)cc2)n1)Nc1ccc(OC(F)F)c(Cl)c1 2792467 VDCZWVYCMRZBDP-UHFFFAOYSA-N 439.846 5.268 0 50 IKAA CC[C@@H](C)NC(=O)COc1ccc2c(=O)c(Oc3ccccc3)c(C(F)(F)F)oc2c1C 2888871 DJCRMKXZWDLYPK-CYBMUJFWSA-N 449.425 5.206 0 50 IKAA CC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)cc1 2900191 VMFPNCZTQLKSQH-UHFFFAOYSA-N 441.358 6.796 0 50 IKAA Ic1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1 4243215 DXJZJYPLPZEYBH-UHFFFAOYSA-N 436.296 5.328 0 50 IKAA in-vitro CC1=C(C(=O)Nc2ccccc2)[C@H](CC(C)C)n2nc(SCc3ccccc3C)nc2N1 8594872 XPHWGJDYVOHWLU-NRFANRHFSA-N 447.608 5.804 0 50 IKAA COc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2ccc(C)cc2)c1OC 12432145 WUHBTFNXUOCBFP-VWLOTQADSA-N 426.516 5.281 0 50 IKAA COc1ccc(-n2cc(CN[C@@H](C)c3cn(C)nc3C)c(-c3ccccc3Cl)n2)cc1 12590779 OPLJMCGEHMFVFO-INIZCTEOSA-N 435.959 5.094 0 50 IKAA CC(C)c1cc(-c2nnc(SCC(=O)N[C@H]3CCCC[C@H]3C(C)(C)C)n2C)cs1 13322918 FYWNNAQHIRSLNQ-SJORKVTESA-N 434.675 5.480 0 50 IKAA CCCCNC(=O)[C@@H]1C[C@H](COc2cccc(F)c2)CN(Cc2ccc3ccccc3c2)C1 14732419 QRHFXSGCVAZHLM-WIOPSUGQSA-N 448.582 5.412 0 50 IKAA CC1=C(C)C[C@H](C(=O)Nc2sccc2C(=O)Nc2ccc(Cl)cc2)[C@@H](C(=O)O)C1 17098228 CILRTPSCUCEWGO-IRXDYDNUSA-N 432.929 5.040 0 50 IKAA COc1ccc(CN2Cc3cc(C)ccc3O[C@@H](c3ccsc3)C2)c(OC)c1OC 19839104 KRBQUNSLLXYXTI-JOCHJYFZSA-N 425.550 5.218 0 50 IKAA Clc1cccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4cccs4)=NN23)c1 19893588 CEPQOTUQUFOCSG-XLIONFOSSA-N 435.763 6.951 0 50 IKAA CCOC(=O)Cn1nc(C2CC2)c2c(C(F)(F)F)cc(-c3cccc4ccccc34)nc21 20604539 VYSNKEPDKLRAMA-UHFFFAOYSA-N 439.437 5.711 0 50 IKAA COc1ccccc1Oc1ccc(NC(=O)c2cc3c(C(F)(F)F)nn(C)c3s2)cc1 20617057 MTTHQIUEZUWNGD-UHFFFAOYSA-N 447.438 5.707 0 50 IKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(C)cc2)cc1 25869107 CLYQQYXUKPFUSX-LADGPHEKSA-N 449.348 6.008 0 50 IKAA CN1c2cc(C(=O)Nc3ccc(Oc4ccccc4)cc3)ccc2C(=O)N2CCCCC[C@@H]21 169766217 NGGJUJARFYYOGK-RUZDIDTESA-N 441.531 5.523 0 50 IKAA CC(C)[C@H]1CC[C@H](C)c2c1nn(C(=O)/C=C/c1ccccc1)c2-c1ccc2ccccc2c1 231426889 HDZUKAKJNUJUAC-WTLVGJOKSA-N 434.583 7.694 0 50 IKAA O=C(O)c1cc(Cl)cc2c1N[C@H](c1cccc(OC(F)(F)F)c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]21 247395669 MDYBVKDISQFLKR-JUFFGBFQSA-N 437.845 6.233 0 50 IKAA CCOc1ccc2nc(SCC(=O)NCCc3c(C)[nH]c4ccc(C)cc34)sc2c1 252494344 NSOTUCQMMGWTNI-UHFFFAOYSA-N 439.606 5.244 0 50 IKAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257348356 DVIUCIPCTDVQAP-SIEAIUEMSA-N 432.645 6.166 0 50 IKAA C[C@@H](c1c(F)cccc1F)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 309858052 GFGJSFASOCBFTB-LFVRLGFBSA-N 437.442 5.060 0 50 IKAA CCN(CC)C(=O)c1ccc(-c2cc(=NCCCN3CCCCC3)c3ccccc3[nH]2)cc1 642881612 XISMYRQHGUUMGY-UHFFFAOYSA-N 444.623 5.094 0 50 IKAA O=C(Nc1cc2c(cc1C(=O)O)OC(F)(F)O2)OCC1c2ccccc2-c2ccccc21 1857783967 WMFCHVSWDPFUNX-UHFFFAOYSA-N 439.370 5.067 0 50 IKAA OC[C@]1(NCc2cccc(Cc3ccccc3)c2)CCc2cc(Br)ccc2C1 2325842106 OIJDVCGOVQVXGG-VWLOTQADSA-N 436.393 5.050 0 50 IKAA O=C(Nc1csnc1-c1cccc(C(F)(F)F)c1)[C@@H]1CCOc2ccc(Cl)cc21 2325842536 ACODETSDPPFVNX-CQSZACIVSA-N 438.858 5.987 0 50 IKAA O=c1c2ccccc2nc(SCc2ccccc2F)n1-c1ccc(Br)cc1 1829341 UWZHHNXWJGQUBE-UHFFFAOYSA-N 441.325 5.580 0 50 IKAA O=C(Nc1cc(-c2nc3ccccc3s2)ccc1Cl)c1cc(Cl)ccc1Cl 2056927 GEJGLLTUTPUART-UHFFFAOYSA-N 433.747 7.176 0 50 IKAA CC(C)OC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)[C@@H]1CCCO1 2102938 JKBMKMALJFOARF-NRFANRHFSA-N 435.545 5.765 0 50 IKAA Fc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2cccc(Cl)c2)cc1 2542292 YKVKICAZLCIFEB-DHIUTWEWSA-N 430.870 5.283 0 50 IKAA CN(Cc1cccs1)Cc1nnc(SCc2ccncc2)n1-c1cccc(Cl)c1 12152126 IYBRMLGONQVLRQ-UHFFFAOYSA-N 442.013 5.302 0 50 IKAA CN(Cc1cc2ccccc2s1)C(=O)c1cn(C(c2ccccc2)c2ccccc2)nn1 12314668 UTHLPZAITKZCPD-UHFFFAOYSA-N 438.556 5.403 0 50 IKAA COc1ccc(-c2nc(CN3CCC(Sc4ccc(F)cc4)CC3)c(C)o2)c(OC)c1 14966711 XPPZGMKHCOUPRN-UHFFFAOYSA-N 442.556 5.563 0 50 IKAA COc1cc(/C=C/c2ccc3cccc(OC)c3n2)cc(I)c1OC 15016709 VXOQUFWJCDYQNR-VQHVLOKHSA-N 447.272 5.036 0 50 IKAA O=C(CSc1nc2sc3c(c2c(=O)[nH]1)CCc1ccccc1-3)c1ccc(Cl)cc1 17138989 FWSMNCJYDNHJEA-UHFFFAOYSA-N 438.961 5.379 0 50 IKAA CCn1cc([C@@H](C)NC(=O)c2cc3c(C(F)(F)F)nn(-c4ccccc4)c3s2)c(C)n1 20606881 HCQZVIWWOMNWRR-GFCCVEGCSA-N 447.486 5.122 0 50 IKAA Cc1ccc(-c2csc(N3N=C(c4cccs4)C[C@H]3c3ccc4c(c3)OCO4)n2)cc1 35325051 QIWDMXKNKBCEMB-FQEVSTJZSA-N 445.569 6.264 0 50 IKAA CN1CCc2c([nH]c3ccccc23)[C@@]12C[C@H](c1ccccc1)c1c(ccc3ccccc13)O2 71769195 KZSQEBJGYVKTAF-RNAHPLFWSA-N 430.551 6.576 0 50 IKAA CCOC(=O)N1C=C[C@@H]2[C@@H](C=C1)[C@@]1(C)C(=O)[C@@]2(C)C(c2ccccc2)=C1c1ccccc1 104277733 QMEPKVMPTAEAGK-TUJIQRHUSA-N 425.528 5.938 0 50 IKAA N[C@H]1CC[C@@H](Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 169703739 XKHXPTSUVPZYDW-IYARVYRRSA-N 425.939 5.230 0 50 IKAA O=C(NCCc1ccncc1)[C@H]1c2ccccc2C(=O)N(C2CCCCC2)C12CCCCC2 169772717 QUJPPQMJCKVNHY-RUZDIDTESA-N 445.607 5.016 0 50 IKAA COc1cccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2cccs2)c1 248260118 VNDXCIRJPYCTHW-RXVVDRJESA-N 441.350 5.762 0 50 IKAA CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3C[C@H](OC(=O)c3ccccc3)[C@]12C 248378150 ISNRJHYMWLUQIR-STCNTZTPSA-N 436.592 5.639 0 50 IKAA CC(C)[C@@H]1C[C@@]2(c3ccc(Cl)cc3)O[C@H]3[C@H]1[C@](c1ccc(Cl)cc1)(OC3(C)C)O2 252430918 SUSZLTGGPRLULV-QRADPCAZSA-N 433.375 6.516 0 50 IKAA O=C1C[C@@H](c2coc3ccccc3c2=O)c2c(ccc3c(=O)c(-c4ccccc4)coc23)O1 253413656 VIXXNXJRKPPERI-SFHVURJKSA-N 436.419 5.007 0 50 IKAA biogenic CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CC5(CC[C@]4(C)[C@H]3CC[C@]12C)OCCO5 257347617 NCAQEOULCQQMGY-PXGVPZTKSA-N 430.717 7.851 0 50 IKAA CCn1ncc2c(C(=O)Nc3cc(C)nc(-c4ccccc4)n3)cc(-c3cccs3)nc21 1776004933 SEVNCAVUHHZPCG-UHFFFAOYSA-N 440.532 5.197 0 50 IKAA COc1ccc([C@H]2CC[C@@H](OC(=O)c3nn(-c4ccc(C(C)C)cc4)cc3O)C2)cc1F 1875343605 OPSXIHZWQRLECX-FXAWDEMLSA-N 438.499 5.342 0 50 IKAA O=C(Nc1cccc(NC(=O)C2CC(n3ccnc3)C2)c1)Nc1cccc(C(F)(F)F)c1 2325878306 KRZYFMCSTPQXLW-UHFFFAOYSA-N 443.429 5.136 0 50 IKAA O=C(Nc1nnc(SCc2cccc(Cl)c2)s1)c1ccccc1Br 1128860 ZCSTWPBIKNPGBA-UHFFFAOYSA-N 440.775 5.499 0 50 IKAA CC(C)(C)c1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3cccc(F)c3)c3ccccc32)cc1 1132020 LNIYVFXMSTYNKM-HHHXNRCGSA-N 431.507 5.131 0 50 IKAA Cc1cc(C)c2oc(-c3cc(NC(=O)c4ccc(Br)o4)ccc3O)nc2c1 1172763 NRYQFGDMNQZJBH-UHFFFAOYSA-N 427.254 5.425 0 50 IKAA Cc1ccc(N(CC(=O)Nc2cccc3ccccc23)S(=O)(=O)c2ccc(F)cc2)cc1 1204744 QQGVUXRERMVBJZ-UHFFFAOYSA-N 448.519 5.121 0 50 IKAA CN1C(=O)[C@@H](Cc2ccc3ccccc3c2)N=C(c2ccc(O)cc2)c2cc(Cl)ccc21 1491555 HIJCSNHREFFOML-XMMPIXPASA-N 440.930 5.624 0 50 IKAA Brc1ccc(NCc2ccc(CNc3ccc(Br)cc3)cc2)cc1 2147081 BFDVUUPVGZQLGN-UHFFFAOYSA-N 446.186 6.436 0 50 IKAA Cc1cc2c(cc1C)N(C(=O)CSc1nncn1C)C(C)(C)c1ssc(=S)c1-2 2270416 BBIMJGFILWYKIB-UHFFFAOYSA-N 448.664 5.325 0 50 IKAA Oc1ccc([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)cc1Cl 2821803 UBEWXGPHLXEUDC-NRFANRHFSA-N 448.935 5.693 0 50 IKAA CC(=O)c1cccc(NC(=O)c2c(C)c(-c3ccc(Cl)cc3Cl)nc3ccccc23)c1 2922101 UGTLNPKCWVKWKL-UHFFFAOYSA-N 449.337 6.972 0 50 IKAA CSc1ccccc1NC(=O)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1 4427116 MUFYHRMJZYEPOZ-UHFFFAOYSA-N 428.439 5.389 0 50 IKAA COc1ccc(NC(=O)CC[C@H]2CCCN(C(=O)CCc3cccc(F)c3)C2)cc1Cl 12458102 ZLPMKYPXQJATGT-GOSISDBHSA-N 446.950 5.078 0 50 IKAA Cc1cc(NC(=S)Nc2cc(Cl)cc(Cl)c2)nn1Cc1ccc(Cl)cc1 13330356 MSJOYYUPFNFNMI-UHFFFAOYSA-N 425.772 6.009 0 50 IKAA O=C(/C=C/c1ccc(-c2ccc(Br)cc2)o1)Nc1cccc(C(F)(F)F)c1 16671849 PDCJTHOQEKFWCW-PKNBQFBNSA-N 436.227 6.380 0 50 IKAA COc1cc(OC)cc(C2=NN(C(=O)c3cccs3)[C@@H](c3ccccc3Cl)C2)c1 170615699 YHIVRNFTKGSZQQ-HXUWFJFHSA-N 426.925 5.410 0 50 IKAA CCCCCOc1ccccc1NC(=O)O[C@@H]1[C@H]2CC[C@@H]([C@H]1CN(CC)CC)C(C)(C)C2 254444037 FFYFIZPYPAOCAI-XOEOCAAJSA-N 444.660 6.587 0 50 IKAA CC(C)(C)C1CCC(C(=O)N2CC[C@@]3(CCN(c4nc(Cl)ncc4Cl)C3)C2)CC1 1875337772 FMZRZGXVVIYAGG-WTOQYCPUSA-N 439.431 5.065 0 50 IKAA COc1ccc(Br)c(C)c1C(=O)N[C@H](C)c1ccc(Oc2ccccc2)cc1 1875343381 ZNKILQSIKOFNAU-MRXNPFEDSA-N 440.337 6.049 0 50 IKAA C[C@@H]1CCCN(C(=O)Nc2ccc(Cc3ccc(NC(=O)N4CCC[C@@H](C)C4)cc3)cc2)C1 640643 MIACRZOCWZWERW-NHCUHLMSSA-N 448.611 5.805 0 50 IKAA CCOC(=O)c1c(NC(=O)c2ccccc2C)sc(C(=O)Nc2ccccc2F)c1C 861338 PYZXARQLHJOCQI-UHFFFAOYSA-N 440.496 5.185 0 50 IKAA CCCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)c1cccnc1 2102431 NOELDNWTNPGXGZ-UHFFFAOYSA-N 445.338 5.392 0 50 IKAA COC(=O)c1c(NC(=O)/C=C/c2ccc(Cl)cc2)sc(C)c1-c1ccc(F)cc1 2115238 DZUYEFIRZKMCOG-LFYBBSHMSA-N 429.900 5.955 0 50 IKAA COc1ccc(C(=O)NC(=S)Nc2nc(-c3ccc(C(C)C)cc3)c(C)s2)cc1 2771767 MLVSKGDDCGHOHS-UHFFFAOYSA-N 425.579 5.377 0 50 IKAA COc1ccc(S(=O)(=O)Nc2ccc(Br)c(Cl)c2)c(Cl)c1Cl 2857523 AKQCKXWFVZGUPN-UHFFFAOYSA-N 445.549 5.219 0 50 IKAA O=C(N[C@@H](Nc1cccc(C(F)(F)F)c1)C(=O)c1ccccc1)c1ccc(Cl)cc1 2947807 UBHMVGIOAKPOJL-HXUWFJFHSA-N 432.829 5.410 0 50 IKAA COc1ccc([C@@H]2Nc3ccccc3C(=O)N2c2ccccc2)cc1COc1ccccn1 8666265 DETDYMJZZFQJKA-AREMUKBSSA-N 437.499 5.440 0 50 IKAA O=C(Nc1nnc(SCc2ccccc2F)s1)Nc1ccc(Cl)cc1Cl 9301693 ZRRZIPVONLWHNK-UHFFFAOYSA-N 429.329 5.920 0 50 IKAA COc1ccc(-c2nc(CN3CCCC[C@H]3c3nc4ccccc4[nH]3)c(C)o2)c(OC)c1C 12316614 UMJVYNARXBJAMY-QFIPXVFZSA-N 446.551 5.579 0 50 IKAA COc1cccc(-c2nn(-c3ccccc3)cc2CN(C)Cc2c(C)nc3ccccn23)c1 13596695 HXPLNKYGQPETFS-UHFFFAOYSA-N 437.547 5.136 0 50 IKAA COc1cc(/C=C2\SC(=O)NC2=O)ccc1OCCCOc1ccc(C(C)(C)C)cc1 15857193 FUGAZIFDRANJGW-QNGOZBTKSA-N 441.549 5.165 0 50 IKAA CC[C@@H]1CCc2c(sc(NC(=O)CCCC(=O)O)c2C(=O)Nc2ccc(Cl)cc2)C1 19648382 UEYUZGGSROXKLD-CYBMUJFWSA-N 448.972 5.362 0 50 IKAA COc1cc(-c2cccc(OC)c2OC)cc2c1OCCN(C[C@H](C)c1ccccc1)C2 20999443 QQCMIWVEXIISPY-IBGZPJMESA-N 433.548 5.378 0 50 IKAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257347331 FDKJNVMJOZNFQP-ZYDMPQPSSA-N 430.629 6.086 0 50 IKAA Cc1ccccc1N1CCN(C(=O)c2cc(C(c3ccccc3)c3ccccc3)no2)CC1 299768622 KCXWLEDHSBGHCZ-UHFFFAOYSA-N 437.543 5.126 0 50 IKAA CCc1ccc(-c2noc([C@@H](C)NC(=O)c3cc(-c4ccc5c(c4)CCCC5)on3)n2)cc1 1775977555 ZMTFGRUMXBTRFA-MRXNPFEDSA-N 442.519 5.324 0 50 IKAA O=C(N[C@@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl)c1cncc2ccccc12 2325825166 HAYDIUSNFHBPLV-DEOSSOPVSA-N 449.337 5.996 0 50 IKAA COC(=O)c1sccc1NC(=O)c1ccc(COc2cc(Cl)ccc2Cl)o1 669006 MXKKDIMVNZNJOD-UHFFFAOYSA-N 426.277 5.266 0 50 IKAA Cc1cc(Cl)ccc1N(CC(=O)Nc1cccc(Cl)c1)S(=O)(=O)c1ccccc1 969286 RMTYDLJMWYGCMI-UHFFFAOYSA-N 449.359 5.136 0 50 IKAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4cc(C)ccc4F)c3n2)cc1 1003115 ORXSUFSDJVOAFW-UHFFFAOYSA-N 426.398 5.042 0 50 IKAA COc1ccc(Cl)cc1N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@]2(C)C1=O 1113747 WNUGRGGQBWNUOU-SHZLTDHESA-N 429.903 5.135 0 50 IKAA O=C(Nc1cccc(C(=O)Nc2cccc3ccccc23)c1)c1cccc(Br)c1 1176567 AUXOQHNSPAAIMJ-UHFFFAOYSA-N 445.316 6.107 0 50 IKAA COc1cccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(C(C)C)ccc4o3)c2)c1 1180937 OMBYCSPMRYUVNV-UHFFFAOYSA-N 445.544 5.754 0 50 IKAA CCCCc1ccc(-c2cc(C(=O)N3CCCC3)c3cc(Br)ccc3n2)cc1 2777332 MXBFLAPEIHIKBV-UHFFFAOYSA-N 437.381 6.243 0 50 IKAA FC(F)Oc1ccc(NC(=S)Nc2ccc(Br)cc2Cl)cc1Cl 2858936 GSNFRPLVDKSELW-UHFFFAOYSA-N 442.112 6.166 0 50 IKAA O=C(NCCCOc1ccc(CN2CC=C(c3ccccc3)CC2)cc1)c1cccc(F)c1 12034363 WMWISZMJALTTHK-UHFFFAOYSA-N 444.550 5.314 0 50 IKAA COc1ccccc1NC(=O)CC[C@H]1CN(Cc2ccc3ccccc3c2)CC[C@H]1N(C)C 12325202 AEGACZUTBUYOSA-AZGAKELHSA-N 445.607 5.019 0 50 IKAA Cc1nc2cc(C(=O)N(Cc3cccnc3)CC3CCN(C4CCCC4)CC3)ccc2s1 12439202 APEHIIWXKHNIJV-UHFFFAOYSA-N 448.636 5.297 0 50 IKAA O=c1c2ccccc2nc(/C=C/c2ccc(Cl)cc2)n1-c1ccc(Br)cc1 13809949 MOBVGPUMJXIFMT-VGOFMYFVSA-N 437.724 5.972 0 50 IKAA CCCn1c(SCc2cccc(C(F)(F)F)c2)nnc1-c1csc2c1CCCC2 14053349 STXFUMHGWSZNBE-UHFFFAOYSA-N 437.556 6.607 0 50 IKAA Cc1nn(C)c(Cl)c1CN1CCC[C@@H](CCC(=O)Nc2ccc(C(F)(F)F)cc2)C1 14975539 OWCZHPWZBKUQEG-HNNXBMFYSA-N 442.913 5.032 0 50 IKAA CCn1c(SCC(=O)Nc2ccccc2C)nnc1[C@@H]1C[C@@H]1c1ccc(Cl)cc1 17095224 JKSIXAZGKFNCSJ-QZTJIDSGSA-N 426.973 5.262 0 50 IKAA Cc1cccc(NC(=O)c2c(NC(=O)C[C@H](C)CC(=O)O)sc3c2CCCCC3)c1 17096077 SGBDSVMMIIJKPH-HNNXBMFYSA-N 428.554 5.017 0 50 IKAA O=C1N[C@@H](c2ccccn2)Nc2c1sc1nc(C(F)(F)F)cc(-c3cccs3)c21 17097897 AZXNZNFWAZIGJT-INIZCTEOSA-N 432.452 5.293 0 50 IKAA Cc1oc(-c2cccc(Oc3ccccc3)c2)nc1CN1CCN(Cc2cccnc2)CC1 20782247 URIIIPVPOUFWTL-UHFFFAOYSA-N 440.547 5.155 0 50 IKAA O=C(Nc1ccccc1-c1ccccc1)N1CCC[C@@H](N2CCN(c3ccccc3)CC2)C1 55107552 LNPVJWNAAMDRBI-RUZDIDTESA-N 440.591 5.172 0 50 IKAA Clc1cc(I)c(Br)c(Cl)c1Br 65356403 PECOMSYKWWEAJP-UHFFFAOYSA-N 430.692 5.123 0 50 IKAA CCN1c2cc(C(=O)Nc3cccc(OC(F)(F)F)c3)ccc2C(=O)N2CCCCC[C@@H]21 169766409 RXYLSZOYUVMEAT-HXUWFJFHSA-N 447.457 5.020 0 50 IKAA O=C(/N=c1/sccn1Cc1cccc2ccccc12)c1cccc(Nc2ncccn2)c1 1875317875 LOXAXNNHWOPDQZ-XLVZBRSZSA-N 437.528 5.026 0 50 IKAA Cc1cc(Br)cc(C)c1NC(=S)NC(=O)COc1ccc(C(C)C)cc1 679019 FMGZZQDAXLZTFE-UHFFFAOYSA-N 435.387 5.081 0 50 IKAA COc1cccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(Cl)ccc4o3)c2)c1 1172482 SJMKDIFMELSTNX-UHFFFAOYSA-N 437.908 5.284 0 50 IKAA O=C(Nc1ccc2oc(-c3ccc4ccccc4c3)nc2c1)c1ccc(Br)o1 1204256 QPAAZGLIFCBEKC-UHFFFAOYSA-N 433.261 6.256 0 50 IKAA Cc1nn(C(=O)c2cc3c(s2)CCCC3)c(C)c1Sc1ccc(Br)cc1 1471305 FGQCDIOEVJSGDO-UHFFFAOYSA-N 447.423 6.042 0 50 IKAA CCC(CC)C(=O)Oc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1 1807411 MOSAKCLIFKIKEG-UHFFFAOYSA-N 431.282 5.689 0 50 IKAA COC(=O)c1c(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)sc(C)c1C 2085982 MSKJWMKXERGGJX-UHFFFAOYSA-N 439.320 5.674 0 50 IKAA Cc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(Cl)cc3Cl)c2)cc1Cl 2986417 XUTLVHXJOCYPPE-UHFFFAOYSA-N 433.722 6.460 0 50 IKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(Cl)cc2)cc1 6924974 NAYSTQYIMRWPFE-JTHBVZDNSA-N 425.315 6.244 0 50 IKAA CSc1ccc(C(=O)N2CCC[C@@H](CCC(=O)NCc3ccccc3Cl)C2)cc1 12112238 MYVQAKCSRSTTIS-KRWDZBQOSA-N 431.001 5.011 0 50 IKAA COc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2ccc(F)c(F)c2)c1OC 12587491 ODARDBBKMUCNHY-XMMPIXPASA-N 448.469 5.251 0 50 IKAA Cc1sc2nc(SCc3ccc(F)cc3Cl)n(Cc3ccccn3)c(=O)c2c1C 19644132 YZRZSIJMXXPLGY-UHFFFAOYSA-N 445.972 5.603 0 50 IKAA CCOc1ccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4Cl)CC3)cc2)cc1 55526914 USDAPTBVPPHYDH-UHFFFAOYSA-N 449.982 5.313 0 50 IKAA O=C1[C@H]2[C@@H](c3ccc(Cl)cc3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccccc1Cl 137863160 GCKILJIWMZTSLR-PWRODBHTSA-N 439.298 5.045 0 50 IKAA c1ccc([Si](c2ccccc2)(c2ccccc2)c2cccc3c2sc2ccccc23)cc1 169818625 SIZSYCBPVZIUFT-UHFFFAOYSA-N 442.659 5.432 0 50 IKAA C[C@@H](c1nc2ccccc2s1)N(C)CC(=O)N[C@H](c1ccc(F)cc1)c1cccs1 195532012 BUEGFNKQFJKTRH-OYHNWAKOSA-N 439.581 5.396 0 50 IKAA CCCCCNC(=O)OC[C@@]12CO[C@H](c3ccc4c(c3)OCO4)[C@@H](C(C)=C[C@H]1C)[C@H]2C 252693196 BTQCHPRUVKAYMZ-SMPLIUFNSA-N 429.557 5.238 0 50 IKAA biogenic O=C(c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl)N1CCCCCC1 753605 RIYNNDAOGXNYFD-UHFFFAOYSA-N 428.867 5.146 0 50 IKAA COc1cc(/C=C/C(=O)Nc2nnc(C(C)C)s2)ccc1OCc1ccc(Cl)cc1 943881 ODXAQJJEOLDRRK-YRNVUSSQSA-N 443.956 5.554 0 50 IKAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(-c2nc3ncccc3o2)cc1 1115970 IRVYCYXJFZOFIR-GFCCVEGCSA-N 428.275 5.603 0 50 IKAA O=C(c1ccccc1I)N(Cc1ccccc1)Cc1ccccc1 1116606 ILOUSYNRJGHZFQ-UHFFFAOYSA-N 427.285 5.134 0 50 IKAA Cc1cc2nc(-c3cc(NC(=S)NC(=O)c4cccs4)ccc3Cl)oc2cc1C 1186600 FACDGLHFHAWNSV-UHFFFAOYSA-N 441.965 5.953 0 50 IKAA CC(C)c1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccccc2)cc1 2860419 VLALVURCYQIQSG-DEOSSOPVSA-N 443.930 6.315 0 50 IKAA Cc1sc(NC(=O)c2ccccc2Br)nc1-c1ccc(Cl)c(Cl)c1 2972551 QFGKUDGMTDSWGF-UHFFFAOYSA-N 442.165 6.440 0 50 IKAA COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccccc2Cl)cc1OC 3220551 DSOIBWOMOIRVID-UHFFFAOYSA-N 433.895 5.462 0 50 IKAA O=C(Nc1ccc2oc(-c3ccc(Br)cc3)nc2c1)c1cc2ccccc2o1 8606268 KEVDLSKUMLVMHT-UHFFFAOYSA-N 433.261 6.256 0 50 IKAA Cc1ccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2ccc(Cl)cc2)cc1 8913972 QFANSAHOUVUNCO-ZEQRLZLVSA-N 426.907 5.453 0 50 IKAA COc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(C)cc4)=NN32)cc1OC 12195480 RPSKPZUATCCQOV-OFVILXPXSA-N 434.923 5.908 0 50 IKAA CCOC(=O)c1c(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)sc(C)c1-c1cccc(Cl)c1 13249732 LXUMPILQKAHCPB-CVEARBPZSA-N 447.940 5.159 0 50 IKAA CCc1nnc2sc(-c3ccc(C)c(NC(=O)COc4ccc(C(C)(C)C)cc4)c3)nn12 13946323 BGYHDQPENPCSJO-UHFFFAOYSA-N 449.580 5.039 0 50 IKAA O=C(Nc1cccc(-c2cscn2)c1)C1CCN(Cc2ccc(Cl)c(F)c2)CC1 15064044 RRNLBZIBKCXKFG-UHFFFAOYSA-N 429.948 5.453 0 50 IKAA Cc1cccc(-c2csc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)O)c2C(=O)OC(C)C)c1 17096555 JYCFGVYOILNBGY-SJORKVTESA-N 429.538 5.118 0 50 IKAA CCn1c(SCc2ccc(F)cc2Cl)nnc1[C@H](C)Oc1ccc(F)cc1Cl 19639856 JZDHBYHMUIFHCD-NSHDSACASA-N 444.334 6.315 0 50 IKAA O=C(NC(NCCC12CC3CC(CC(C3)C1)C2)(C(F)(F)F)C(F)(F)F)c1ccccc1 19848299 ZDGKHZAYTLOCJP-UHFFFAOYSA-N 448.451 5.433 0 50 IKAA C/C(=C\CC[C@@H](C)[C@@H]1CC[C@@]2(C)C3=CC[C@@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)CO 33954175 AOXXVRDKZLRGTJ-QNCDKWCUSA-N 440.712 7.228 0 50 IKAA O=C1[C@H]2[C@@H](c3ccccc3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(Cl)cc1Cl 229922076 AYMQJCUBXGBAEU-PWRODBHTSA-N 439.298 5.045 0 50 IKAA O[C@@H]1c2ccccc2[C@]2(O)[C@@H]1[C@H](c1ccccc1)[C@@H](c1ccccc1)[C@@]2(O)c1ccccc1 247747760 QWYCALYVYWPWLT-PUNYWJAESA-N 434.535 5.006 0 50 IKAA O=C(O)COC[C@H]1CC[C@H](COC(=O)N(c2ccccc2)c2ccc(Cl)cc2)CC1 254088572 NPDKXVKJRHPDQT-IYARVYRRSA-N 431.916 5.522 0 50 IKAA investigational COc1ccc(-c2oc3c(O)cc4c(-c5ccccc5)cc(=O)oc4c3c2CC(=O)O)cc1 1848442618 CDAANRMPAYOJED-UHFFFAOYSA-N 442.423 5.215 0 50 IKAA COc1ccc(-n2c(SCC(=O)c3ccccc3)nnc2-c2ccc(Cl)cc2)cc1 625380 WHPWUJALRSBBHL-UHFFFAOYSA-N 435.936 5.571 0 50 IKAA CNC(=O)c1ccccc1[C@H](c1ccccc1)[C@H](O)c1ccc(OCc2ccccc2)cc1 641281 AQUFUTNOSNFEKQ-WUFINQPMSA-N 437.539 5.491 0 50 IKAA COc1cc([C@@H]2CC(=O)Nc3ccc4ccccc4c32)c(Cl)c(Br)c1O 1130300 FCVHDAUZRFDGAP-LBPRGKRZSA-N 432.701 5.444 0 50 IKAA COc1ccc(S(=O)(=O)Oc2c(Cl)cc(Cl)c3cccnc23)c2ccccc12 1794438 PZSADQHQRHSTOT-UHFFFAOYSA-N 434.300 5.471 0 50 IKAA Cc1ccc2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@@H](O)CNc1ccccc1 2059369 CIBQRUQEMXZYPG-SANMLTNESA-N 432.567 6.757 0 50 IKAA Cc1ccc(CSc2nnc3c(n2)O[C@@H](c2ccc(Cl)cc2)Nc2ccccc2-3)cc1 2094583 SSKLGCFDLDQKTR-QFIPXVFZSA-N 446.963 6.296 0 50 IKAA COc1ccc(-n2c(SCc3ccccc3)nnc2-c2ccc(C(C)(C)C)cc2)cc1 2373315 RRVXUTJXRBHWSH-UHFFFAOYSA-N 429.589 6.533 0 50 IKAA CCCCOc1ccccc1[C@@H]1Nc2ccccc2-c2nnc(SCCCC)nc2O1 2915705 REKHXDTZRUUZTD-JOCHJYFZSA-N 436.581 6.113 0 50 IKAA CC[C@@H](NC(=O)c1cc(-c2cccnc2)nc2ccc(Br)cc12)c1ccccc1 6390413 ZGAQFJOJMDSAJC-OAQYLSRUSA-N 446.348 5.940 0 50 IKAA COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)Cc2ccc(F)cc2)c(OC)c1 8603969 BXOQIPYYJUVORR-UHFFFAOYSA-N 448.450 5.023 0 50 IKAA Cc1ccc2c(c1)Cc1c(C(=O)NN3CCCCC3)nn(-c3ccc(Cl)cc3Cl)c1-2 13476371 FNOMTMVRTBHRET-UHFFFAOYSA-N 441.362 5.189 0 50 IKAA in-vitro O=C(O)[C@H]1CCCN(CCO[C@H](c2ccccc2)c2ccc(Cl)c(C(F)(F)F)c2)C1 82048293 JKIRRUZTMFSVDW-FXAWDEMLSA-N 441.877 5.261 0 50 IKAA Cc1cccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cccc5ccccc45)[C@H]3C2=O)c1 239425725 VCKMBHWNGBOGEH-TWJOJJKGSA-N 434.495 5.199 0 50 IKAA CCn1nc(C)c(/C=C2\C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]2O)c1C 253508320 DGHNSOORNPGMCA-SZHQCPMLSA-N 426.645 5.278 0 50 IKAA O=C(Nc1ccc(Cl)cc1Cl)N1CCSC[C@H]1c1cccc(C(F)(F)F)c1 1875305337 AGPYYLMRPPAMSC-INIZCTEOSA-N 435.298 6.334 0 50 IKAA CC(C)[C@H](CCc1ccccc1)C(=O)NS(=O)(=O)c1c(Cl)cccc1C(F)(F)F 1875343549 MTCOSAPOQUONMO-HNNXBMFYSA-N 447.906 5.069 0 50 IKAA CCc1ccc(-n2nc3cc(C)c(NC(=O)c4ccccc4Br)cc3n2)cc1 1070204 XXIWHQXAOMCOEF-UHFFFAOYSA-N 435.325 5.306 0 50 IKAA CCC(=O)Nc1ccc(NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1 1206853 HNINNAARRMEQDE-FMIVXFBMSA-N 429.303 6.254 0 50 IKAA CCc1ccc(O[C@@H](C)C(=O)Nc2nnc(SCc3ccc(Cl)cc3)s2)cc1 3017816 HVEWGJFSYJPELD-ZDUSSCGKSA-N 433.986 5.452 0 50 IKAA FC(F)(Cl)Oc1ccc(Nc2nnc(-c3ccc(Cl)cc3)c3ccccc23)cc1 3672570 YQYCWIJBIAEYFN-UHFFFAOYSA-N 432.257 6.862 0 50 IKAA COc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)c3c[nH]c4ccccc34)C2)cc1Cl 12076599 OVFCHVCZFDGOBX-INIZCTEOSA-N 439.943 5.101 0 50 IKAA O=C(CC[C@@H]1CCCN(CC2=Cc3cc(Cl)ccc3OC2)C1)Nc1ccccc1F 12576135 XRPIKODRNMGXSO-KRWDZBQOSA-N 428.935 5.386 0 50 IKAA Cc1ccc(C(=O)[C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccccc4)=NN23)cc1 13616381 LHPLRBDMNKVZTA-QPPBQGQZSA-N 447.332 5.510 0 50 IKAA CN(C(=O)c1ccsc1)[C@H](Cc1ccccc1F)C1CCN(C2CCCCC2)CC1 14994926 BKTFKMMXHWNNSA-XMMPIXPASA-N 428.617 5.615 0 50 IKAA COc1cccc(-c2cc(C(F)F)c3c(=O)[nH]c(=S)n(-c4ccccc4OC)c3n2)c1 20602905 YEJWRBCJTNCJDX-UHFFFAOYSA-N 441.459 5.065 0 50 IKAA C[C@H](CCc1ccc(-c2ccccc2)cc1)CN1CCN(Cc2ccc(Cl)cc2)CC1 45068901 BHFSROXRTYADKB-HSZRJFAPSA-N 433.039 6.394 0 50 IKAA CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H](CC(=O)O)[C@](C)(CC(=O)O)[C@H]3CC[C@@]21C 216033360 UBZMQZYNZYTSBT-SQNGTGBZSA-N 446.672 7.039 0 50 IKAA O=C(O)c1cccc([C@@H]2Nc3ccc(CCNc4ccccn4)cc3[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]23)c1 245254620 BECXVCFEHZTSAS-ZYAQVELZSA-N 439.559 5.731 0 50 IKAA COc1cccc([C@@H](C)c2nc(-c3cccc(S(C)(=O)=O)c3)nn2[C@@H](C)C(C)(C)C)c1 1875349287 SKBFKTQAGRXXGW-SJORKVTESA-N 441.597 5.116 0 50 IKAA CCOCCOCc1cccc(NCc2cc(F)ccc2Oc2cccc(Cl)c2)c1C 2325865937 VHVNKJQYCOHIQC-UHFFFAOYSA-N 443.946 6.745 0 50 IKAA CSc1cccc(COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccccc2)CC3)c1 2325866865 CICWLUGJOUVOOQ-PGMHBOJBSA-N 437.564 6.801 0 50 IKAA O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1I 723573 YAESCFDXHNJWRH-UHFFFAOYSA-N 425.575 5.216 0 50 IKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2C)c2ccccc2C)cc1 1057035 SQRXUVPKQOFQAS-UHFFFAOYSA-N 442.968 5.099 0 50 IKAA Cc1ccc(N(CC(=O)Nc2c(C)cc(C)cc2C)S(=O)(=O)c2ccccc2)c(C)c1 1143745 JZOJKVVWCQXVJT-UHFFFAOYSA-N 436.577 5.063 0 50 IKAA Cc1ccc(C)c(NC(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)c1 1145623 UHOWEXDYOOMHGC-UHFFFAOYSA-N 442.968 5.175 0 50 IKAA Cc1ccc(-c2nc3ncccc3o2)cc1NC(=S)NC(=O)c1ccc(OC(C)C)cc1 1172494 RLZJHPZRKOAJHY-UHFFFAOYSA-N 446.532 5.112 0 50 IKAA O=C1CS[C@H](c2ccc(Br)cc2)C(c2ccc(Br)cc2)=N1 4528494 SGAQCTCYHSNTIV-MRXNPFEDSA-N 425.145 5.015 0 50 IKAA Cc1cccnc1-c1cccc2c1O[C@@H](CNC(=O)[C@@H]1CCCc3c1[nH]c1ccccc31)C2 11791097 ONYICTGGVHGQPW-AUSIDOKSSA-N 437.543 5.078 0 50 IKAA Cc1csc(SCC(=O)N2CCc3c([nH]c4ccccc34)[C@H]2c2ccccc2F)n1 11945011 NGGPAXCNIIFRIX-JOCHJYFZSA-N 437.565 5.338 0 50 IKAA O=C(c1cccs1)N1CC[C@H]2[C@H](CCCN2C(=O)Cc2ccc(-c3ccccc3)cc2)C1 12245019 RAGGUGIMRZDWSC-RPWUZVMVSA-N 444.600 5.111 0 50 IKAA Clc1ccc(-n2c(-c3ccccc3)cn3c(-c4ccccc4)c(-c4ccccc4)nc23)cc1 12376996 IWVQNGRKQQXILP-UHFFFAOYSA-N 445.953 7.779 0 50 IKAA CCCn1ncc(CN2CCC(C(=O)Nc3ccc(-c4cccc(C)c4)cc3)CC2)c1C 12456734 HCJXCEIZJLXRCL-UHFFFAOYSA-N 430.596 5.428 0 50 IKAA COc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2cccn2-c2ncccn2)cc1C 20455000 UJCIPDXIDCSKPT-HHHXNRCGSA-N 449.558 5.213 0 50 IKAA CCCCN(CCCC)C[C@H](O)c1cc(-c2ccc(Cl)cc2)nc2c(C)cc(C)cc12 96027485 KMIJCLUUGVHXQZ-SANMLTNESA-N 439.043 7.108 0 50 IKAA COc1cc(OC)cc(C2=NN(C(=O)c3ccccc3Cl)[C@@H](c3ccc(F)cc3)C2)c1 170615623 XARPONNRBOGLNM-HSZRJFAPSA-N 438.886 5.488 0 50 IKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4Cc5no[n+]([O-])c5C[C@]4(C)[C@H]3CC[C@]12C 216031558 WOECLDQDCSEWTG-KZECIMMFSA-N 428.661 6.344 0 50 IKAA C[C@]12CCC3(C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H](OC(=O)c4ccccc4)CC[C@H]12)OCCO3 252679991 UMAHQZNUPCXKFC-OTDFCCBVSA-N 438.608 5.998 0 50 IKAA COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]12C 257354934 FVYCOKNQUSFTBH-RGVWNUIZSA-N 448.644 5.137 0 50 IKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H]([C@H](C)CCCC(C)C)CC[C@@H]4[C@H]3CC[C@]2(O)C1 257358915 XGBHFLNWQIPOQW-HZCUQBHASA-N 446.716 7.154 0 50 IKAA COc1cc(-c2onc(N(C)C)c2C(=O)N[C@@H]2CCCC[C@H]2c2ccccc2)ccc1F 1704311068 WNIPRCNVSGRMQB-AZUAARDMSA-N 437.515 5.012 0 50 IKAA CC(C)(C)c1ccccc1[C@H](NC(=O)CC12CCC(CC1)C2(C)C)c1ccc(Cl)cc1 2325817729 QKGFUDDPLFEAHL-MCSXIPJESA-N 438.055 7.450 0 50 IKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Cl)c2ccccc2Cl)cc1 827472 ZYMHEFISOABXQZ-UHFFFAOYSA-N 449.359 5.136 0 50 IKAA CCc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)cc1 1146259 RZIVNKKGFAETBX-UHFFFAOYSA-N 449.967 5.276 0 50 IKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2)c2ccccc2Cl)cc1 1178956 QJDFEYTYTKYJJR-UHFFFAOYSA-N 449.359 5.136 0 50 IKAA c1ccc(CSc2nnc3c(n2)O[C@@H](c2ccc4c(c2)OCO4)Nc2ccccc2-3)cc1 1184944 VQCNCZNFZABMHI-QFIPXVFZSA-N 442.500 5.063 0 50 IKAA Cc1ccccc1C(=O)NC(=S)Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1C 2064413 UGMIGAHLEZKVJV-UHFFFAOYSA-N 435.936 5.892 0 50 IKAA Cc1ccc2nc(-c3ccc(Br)cc3)cc(C(=O)Oc3cccc(C)c3C)c2c1 2079380 RQNNFTCUIVZQHL-UHFFFAOYSA-N 446.344 6.809 0 50 IKAA CCCCSc1nnc2c(n1)O[C@H](c1ccc(OC)c(OCC)c1)Nc1ccccc1-2 2096006 GGTHBZVVQKJTDP-OAQYLSRUSA-N 438.553 5.341 0 50 IKAA O=C(Nc1cnn(Cc2ccc(Cl)c(Cl)c2)c1)c1sc2ccccc2c1Cl 2767968 LMCWWINRAMLTHT-UHFFFAOYSA-N 436.751 6.359 0 50 IKAA CCN1C(=O)S/C(=C\c2cc(Cl)c(OCc3cccc(F)c3)c(Cl)c2)C1=O 2828272 QFQYTHFNAITTDT-SXGWCWSVSA-N 426.296 5.768 0 50 IKAA COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1cc(Cl)ccc1Cl 2872473 UULSIHJTZDBMEH-UHFFFAOYSA-N 429.328 6.531 0 50 IKAA O=C(C[C@H](Nc1ccc2ccccc2c1)c1cccnc1)c1ccc(Br)cc1 2900910 XDWHFLNTHQRVQB-QHCPKHFHSA-N 431.333 6.424 0 50 IKAA C[C@@H]1CCc2c(sc(NC(=O)c3ccccc3F)c2C(=O)N[C@H](C)c2ccccc2)C1 2974535 YRIKZZWYEPYQQT-HZPDHXFCSA-N 436.552 5.755 0 50 IKAA CCOC(=O)c1[nH]c2c(c1-c1ccc(OC)cc1)C(=O)C[C@H](c1ccc(C(C)(C)C)cc1)C2 9559784 CITILKBQMULAQA-LJQANCHMSA-N 445.559 6.077 0 50 IKAA O=C(Nc1ccc(Oc2ccccc2F)cc1)C1CCN(Cc2cccc3c2OCO3)CC1 12194439 WHUIEVCFABNJSV-UHFFFAOYSA-N 448.494 5.197 0 50 IKAA O=C(OCc1ccccc1)[C@H](Cc1ccccc1)C(Cc1ccccc1)Cc1ccccc1 12376229 RNUUHVMOJLXHSB-SSEXGKCCSA-N 434.579 6.690 0 50 IKAA CC[C@H](NC1CCN(c2ccc(CC(=O)NCc3ccccc3)cc2)CC1)c1cccs1 14972698 GKWDSRIFQAOZKR-VWLOTQADSA-N 447.648 5.317 0 50 IKAA Oc1cc(-c2ccc3sc4ccccc4c3c2)cc2c1OCCN(Cc1cccnc1)C2 15004493 QQKBJUQYHRHUQR-UHFFFAOYSA-N 438.552 6.217 0 50 IKAA CCOC(=O)C1(CCOc2ccccc2)CCN(C(=O)Nc2cccc(SC)c2)CC1 15078380 RMDUBVQDENRTIH-UHFFFAOYSA-N 442.581 5.055 0 50 IKAA COc1cc(NC(=O)c2ccccc2Cl)c(Cl)cc1NC(=O)c1ccc(Cl)cc1 16663398 NEKKELQBWLQQHK-UHFFFAOYSA-N 449.721 6.160 0 50 IKAA CCCn1c(SCc2c(F)cccc2Cl)nnc1-c1csc2c1CC[C@H](C)C2 17099901 AMBONZBAERDRPY-ZDUSSCGKSA-N 436.021 6.626 0 50 IKAA CC(C)(C)c1ccc2nc(-c3ccc(-c4nc5ccc(C(C)(C)C)cc5o4)s3)oc2c1 25559132 XGGQZYWYJSARPO-UHFFFAOYSA-N 430.573 7.960 0 50 IKAA CC(=O)Nc1ccc(CN(C)C[C@@H]2CCCN(CCc3cccc(C(F)(F)F)c3)C2)cc1 55166251 GNEYUFAQVQXLDT-QFIPXVFZSA-N 447.545 5.050 0 50 IKAA Cc1c([C@@H](C)NCc2cnc(-c3cccc4ccccc34)nc2)cnn1-c1cccc(F)c1 55255516 DYHYDSVHMFKHLM-GOSISDBHSA-N 437.522 5.781 0 50 IKAA Cc1nc(C(=O)N(Cc2ccncc2)Cc2ccc(OCc3cccc(F)c3)cc2)cs1 299800564 TVDYSVGXDPCIEQ-UHFFFAOYSA-N 447.535 5.407 0 50 IKAA CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(-c2n[nH]c(O)n2)cc1 1875272777 PJIOOYGZRFKWDS-UHFFFAOYSA-N 444.495 5.306 0 50 IKAA COc1ccc(Cl)cc1NS(=O)(=O)c1cc(Cl)c(Cl)cc1Br 1875324659 HWFWCDPDVKPLFG-UHFFFAOYSA-N 445.549 5.219 0 50 IKAA Cc1c(F)cccc1-n1cc([C@H]2CCN(C(=O)c3ccccc3CC(C)(C)C)[C@H](C)C2)nn1 1875337441 ZZXGUHDVZREVHJ-QUCCMNQESA-N 448.586 5.712 0 50 IKAA CC(C)CC1(C(=O)N2CCC[C@H]([C@H]3CCN(c4nccc(C(C)(C)C)n4)C3)C2)CCCC1 1875337769 FLTHQUMCNMEMJX-VXKWHMMOSA-N 440.676 5.446 0 50 IKAA Cn1cc(-c2cccc(-c3nc(-c4cccc(Oc5ccc(Cl)cc5)n4)no3)c2)cn1 2325776728 PRUAAUMQNODGKW-UHFFFAOYSA-N 429.867 5.645 0 50 IKAA CCCn1c2ccccc2c2nnc(S[C@@H](CC)C(=O)Nc3cccc(C(C)=O)c3)nc21 877542 ZWFHETPBANFCLG-FQEVSTJZSA-N 447.564 5.102 0 50 IKAA COc1ccc(Cl)cc1NC1=C(Cl)C(=O)N(c2cc(Cl)ccc2Cl)C1=O 941292 JDHZMGGYYUSVEA-UHFFFAOYSA-N 432.090 5.091 0 50 IKAA COc1ccc(NC(=O)c2ccc(OCC(=O)Nc3ccc(Cl)cc3)cc2)cc1Cl 958129 VZYZEMMNLGVLOK-UHFFFAOYSA-N 445.302 5.272 0 50 IKAA Cc1ccc(N2CCN(C(=O)c3c(-c4c(F)cccc4Cl)noc3C)C[C@H]2C)cc1 1113953 FBHSGVSCDBBWIV-OAHLLOKOSA-N 427.907 5.102 0 50 IKAA O=C(Cc1ccc(Cl)cc1)Nc1ccc(C(=O)Nc2ccc(Br)cc2)cc1 1122999 MUUNPYQAISKCIW-UHFFFAOYSA-N 443.728 5.536 0 50 IKAA C[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1sc2c(c1C(N)=O)CC[C@H](C(C)(C)C)C2 2182390 BRTFFAFGGXZTCI-STQMWFEESA-N 434.989 5.057 0 50 IKAA C[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1sc2c(c1C(N)=O)CC[C@H](C(C)(C)C)C2 2182391 BRTFFAFGGXZTCI-OLZOCXBDSA-N 434.989 5.057 0 50 IKAA O=C(Nc1cc(C(F)(F)F)c(Br)cc1Br)c1ccccc1F 2185059 BHMVZJMIOKEOOP-UHFFFAOYSA-N 441.016 5.622 0 50 IKAA O=C(COc1ccc(Cl)cc1Br)NC(c1ccccc1)c1ccccc1 2856103 BUTKBVHNDSXADL-UHFFFAOYSA-N 430.729 5.387 0 50 IKAA CC(=O)Nc1sc2c(c1C(=O)Nc1ccccc1C(F)(F)F)CC[C@H](C(C)(C)C)C2 2985670 LXISAGGBRNFDBA-ZDUSSCGKSA-N 438.515 6.129 0 50 IKAA O=C(C[C@@H](c1ccc(Br)cc1)[C@H]1CCCCCCC1=O)c1ccccc1Cl 4531636 OONLQIVENUSPJG-QUCCMNQESA-N 447.800 6.999 0 50 IKAA O=c1[nH]c(=S)n(C[C@@H]2CCCO2)c2nc(-c3ccc(Cl)s3)cc(C(F)(F)F)c12 20603739 FSMMPQIJTSNEFI-QMMMGPOBSA-N 447.891 5.034 0 50 IKAA CCOc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2cccn2-c2ncccn2)cc1 23128822 YVYBIVIJPRIYAZ-MHZLTWQESA-N 449.558 5.295 0 50 IKAA CCOc1ccc(-c2cc(C(=O)N3CCC(c4nc5ccccc5s4)CC3)no2)cc1 32622238 VAXWWACOSHSBHE-UHFFFAOYSA-N 433.533 5.370 0 50 IKAA COc1cccc(C2=NN3[C@H](c4ccc(Br)cc4)Oc4ccccc4[C@H]3C2)c1 248256808 SUCUEGGCGSMLNP-GGAORHGYSA-N 435.321 5.700 0 50 IKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4CC[C@H]([C@H](C)CCC=C(C)C)[C@@]4(C)CC(=O)[C@@H]32)C1 257347289 CMEBYDLSQUFGEM-MCUAOUMJSA-N 440.668 7.059 0 50 IKAA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@]45C[C@@H](CC[C@]4(C)[C@@H]3CC[C@]21C)OC(=O)O5 257350483 XTMAJTPGFYBLQI-HXDBWAAJSA-N 440.668 7.708 0 50 IKAA COC(=O)c1nc(NC(=O)C[C@H](c2ccsc2)n2cccc2)sc1-c1ccccc1 263586979 AOSFFSZAQBHJOO-QGZVFWFLSA-N 437.546 5.078 0 50 IKAA Cc1oc2c3c(ccc2c(=O)c1-c1ccccc1)OCN(C[C@H]1CCCN2CCCC[C@@H]12)C3 334161163 VJJJBNQJHYLWDK-QPPBQGQZSA-N 444.575 5.185 0 50 IKAA CN(C(=O)c1ccc(Oc2cccc(Cl)c2Cl)nn1)c1cc(Cl)cc(Cl)c1 741928463 FBRSPWMDINKCJI-UHFFFAOYSA-N 443.117 6.159 0 50 IKAA CC(C)c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)CNC(=O)c1n[nH]c2c1CCCC2 888090581 JWKFAUKARDGJSV-SAAIGDAKSA-N 433.640 5.852 0 50 IKAA CCCc1cc(=O)oc2c1cc(Cl)c1oc(-c3ccc(OC)cc3)c(CC(=O)O)c12 1848443258 AUABFVUPVXRRJG-UHFFFAOYSA-N 426.852 5.448 0 50 IKAA CC(C)[C@H](NC(=O)c1cnc(OCc2ccccc2)cn1)c1cccc(C(F)(F)F)c1 1875329962 MMIYKASHJCSBMH-NRFANRHFSA-N 429.442 5.202 0 50 IKAA CC(C)(C)C[C@H](OC(=O)c1[nH]nnc1-c1ccccc1)c1ccc(Br)cc1 1875335804 HWSMHTPFLQJLOL-KRWDZBQOSA-N 428.330 5.569 0 50 IKAA CC(C)(C)c1cc(=N)[nH]c(=NCc2ccc(OCCSc3ccc(Cl)cc3)cc2)[nH]1 2325842656 DRIDXKRPHTWBMC-UHFFFAOYSA-N 443.016 5.045 0 50 IKAA Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2)cc1 625730 ZAYIKKLWUJZCIG-UHFFFAOYSA-N 434.952 5.627 0 50 IKAA O=C(Nc1nc(-c2ccc(F)cc2)cs1)c1cc2cc(Br)ccc2oc1=O 713685 VOVRXCDRKUJMTI-UHFFFAOYSA-N 445.269 5.070 0 50 IKAA CCC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cc(Cl)ccc3C)C(=O)[C@H]12 1168194 UGROLCMXIFZHQM-ZOVQAKDCSA-N 427.931 5.609 0 50 IKAA COc1ccc([C@H]2Nc3ccc4ccccc4c3-c3c2c(=O)oc2ccccc32)cc1OC 2060682 ODPGCGPIGKKUPB-HHHXNRCGSA-N 435.479 6.145 0 50 IKAA Cc1ccc(C(=O)[C@H](C)OC(=O)c2cc(-c3ccccc3)nc3ccc(Cl)cc23)cc1 2079488 KXGYHGNZEVPTHF-KRWDZBQOSA-N 429.903 6.292 0 50 IKAA CCOC(=O)c1c(NC(=O)[C@H](CC)Oc2ccc(C)c(C)c2)sc2c1CC[C@H](CC)C2 2783305 RNGKZPYJHVGDNU-PXNSSMCTSA-N 443.609 5.853 0 50 IKAA CC[C@H](Oc1nc2ccccc2nc1-c1ccccc1NC(C)=O)C(=O)c1ccccc1 2862199 OIXLEZQIYWSTFE-QHCPKHFHSA-N 425.488 5.296 0 50 IKAA Cc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=S)NC(=O)c1ccccc1C 2887097 OMURDUDELDMDBT-UHFFFAOYSA-N 428.513 5.204 0 50 IKAA CCCCSc1nnc2c(n1)O[C@@H](c1ccc(Br)cc1)Nc1ccccc1-2 2920883 ANFRCXQGYYUNCH-SFHVURJKSA-N 443.370 5.696 0 50 IKAA CCSc1nnc2c(n1)O[C@@H](/C=C/c1ccccc1)Nc1ccc(Br)cc1-2 3001320 ROHSPMZVXKSPBC-YRYLYKBFSA-N 441.354 5.257 0 50 IKAA COc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4cccs4)=NN32)cc1 7059483 QKMQPWRNLSJQFC-GHTZIAJQSA-N 441.350 5.762 0 50 IKAA S=C(NCc1ccccc1)N1N=C(c2ccc(Br)cc2)C[C@H]1c1ccco1 9076056 XBYNTHBVWIVYDR-IBGZPJMESA-N 440.366 5.268 0 50 IKAA Cc1ccccc1-c1nn(-c2ccc(F)cc2F)cc1CNCc1ccc2c(c1)OCO2 12072697 RLOMHVISXVPLNN-UHFFFAOYSA-N 433.458 5.144 0 50 IKAA COc1ccc(-c2nc(CN3CCc4c([nH]c5ccccc45)[C@H]3C(C)C)c(C)o2)c(OC)c1 14965734 QEPVZRWWHNYRAQ-AREMUKBSSA-N 445.563 5.904 0 50 IKAA O=C(c1nc2ccc(Cl)cn2c1CNCc1ccc(Cl)cc1)N1CCCCCCC1 20454573 QCMKMSRDXBEZRL-UHFFFAOYSA-N 445.394 5.337 0 50 IKAA COc1cc2nc(-c3ccccc3)c(CN[C@@H](C)c3cccs3)cc2c(OC)c1OC 55042454 JDUDVIVGEBKZFF-INIZCTEOSA-N 434.561 5.840 0 50 IKAA C[C@H]1[C@H](c2ccc(Cl)cc2)N[C@@H](c2ccc(Cl)cc2)[C@@H](C)[C@]1(O)Cc1ccccc1 252320698 NATCMOXDTBVZOU-BAELCIPQSA-N 440.414 6.625 0 50 IKAA CCCO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H]([C@@H](C)CCCC(C)C)[C@]4(C)CC[C@H]32)C1 253609131 BBQNHGBERIULCP-WJUGFPRFSA-N 428.745 8.823 0 50 IKAA COCc1nc(NCc2nnc(C(C)(C)C)s2)c2c(-c3ccccc3)csc2n1 467790554 WEDPMXVHGBUAMU-UHFFFAOYSA-N 425.583 5.266 0 50 IKAA COc1ccc(CC(=O)NC[C@]2(C)CCC[C@]3(C)c4ccc(C(C)C)cc4CC[C@H]32)cc1 888090524 GPCYQBVVVBIURR-PIZZNKLWSA-N 433.636 6.188 0 50 IKAA Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)[C@@H]3C[C@H]3c3ccc(Cl)cc3)cc2)cc1 653499 JDVCPTPPDIHRHW-FCHUYYIVSA-N 440.952 5.191 0 50 IKAA COc1cccc(C(=O)N2c3c(OC)cccc3-c3c(ssc3=S)C2(C)C)c1 666637 LTCBDBVKUJNELI-UHFFFAOYSA-N 429.588 6.119 0 50 IKAA COC(=O)c1c(NC(=O)c2ccc3c(c2)OCO3)sc(C)c1-c1ccc(Cl)cc1 672891 MFUIDVLLFSGRRA-UHFFFAOYSA-N 429.881 5.145 0 50 IKAA C[C@H]1CCc2c(sc3ncnc(SCC(=O)Nc4cc(Cl)ccc4Cl)c23)C1 957827 ZJPXFDIPRCJVIU-JTQLQIEISA-N 438.405 5.854 0 50 IKAA CCOc1ccc(-c2nc3cc(NC(=O)c4ccc(Br)o4)ccc3o2)cc1 989554 OIZSQKLNJXVAEJ-UHFFFAOYSA-N 427.254 5.501 0 50 IKAA O=C(/C=C/c1ccccc1)N[C@H](Nc1cccc(C(F)(F)F)c1)C(Cl)(Cl)Cl 2068927 DAWZTTXIFBLGIR-SCOAYWHSSA-N 437.676 5.643 0 50 IKAA COC(=O)c1c(NC(=O)c2cccc(Cl)c2)sc2c1CC[C@@H](c1ccccc1)C2 2103433 FSEGFTJLSWXQTE-OAHLLOKOSA-N 425.937 5.713 0 50 IKAA CC(C)OC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)c1ccncc1 2761299 SMJHKENZKBDAJG-UHFFFAOYSA-N 442.540 6.295 0 50 IKAA CC[C@@H](Oc1nc2ccccc2nc1-c1ccccc1NC(C)=O)C(=O)c1ccccc1 2862200 OIXLEZQIYWSTFE-HSZRJFAPSA-N 425.488 5.296 0 50 IKAA CCCCOc1cccc(C(=O)Nc2nnc(SCc3ccccc3Cl)s2)c1 2872088 MEAOSUAJSBXHQC-UHFFFAOYSA-N 433.986 5.915 0 50 IKAA Clc1cc(Br)ccc1OCCOCCn1c2ccccc2c2ccccc21 2992175 UCKYKJZBIDEHJM-UHFFFAOYSA-N 444.756 6.306 0 50 IKAA Cc1c(NC(=S)NC(=O)c2cccc3ccccc23)cccc1-c1nc2ccccc2o1 4090591 SZPQWBVAHOUZSI-UHFFFAOYSA-N 437.524 6.083 0 50 IKAA O=C(c1cccs1)N(Cc1ccc(OCc2cccc(F)c2)cc1)C[C@@H]1CCCO1 12097247 CPTUIAYDSLFVNN-QFIPXVFZSA-N 425.525 5.288 0 50 IKAA COc1ccc(CN2CCOc3c(O)cc(-c4nc5ccccc5s4)cc3C2)cc1C 15068432 VUSFSVRNBQYDHG-UHFFFAOYSA-N 432.545 5.381 0 50 IKAA CCc1cc(C(=O)Nn2c(=S)[nH]c3sc(C)c(-c4ccccc4)c3c2=O)cs1 17095571 CRDPNNRDJGPPBR-UHFFFAOYSA-N 427.576 5.104 0 50 IKAA COc1cc(-c2c(OC)cccc2OC)cc2c1OCCN(Cc1ccccc1Cl)C2 64061345 AWBWOIBFKYNLTN-UHFFFAOYSA-N 439.939 5.427 0 50 IKAA c1ccc(NN(c2ccccc2)[Si](c2ccccc2)(c2ccccc2)c2ccccc2)cc1 169816203 ODNMDIVBDWKOIB-UHFFFAOYSA-N 442.638 5.187 0 50 IKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccc(Cl)cc2)cc1 245377590 NAYSTQYIMRWPFE-GMAHTHKFSA-N 425.315 6.244 0 50 IKAA CCOc1ccc(C2=NN3[C@H](c4cccc(OC)c4OC)Oc4ccccc4[C@H]3C2)cc1 248381735 UWWQCXXZHASYQG-GJZUVCINSA-N 430.504 5.345 0 50 IKAA Cc1ccc(-c2[nH]c3ccccc3c2[C@H]2c3ccccc3C(=O)N2c2ccc(C)cc2)cc1 334162900 GUSJXNWSHHRSEM-GDLZYMKVSA-N 428.535 7.202 0 50 IKAA O=C(Nc1cccc(NC(=O)c2cc3c(nc2O)CCC3)c1)Nc1cccc2c1CCCC2 731336172 OPBQYYGXYLGMJQ-UHFFFAOYSA-N 442.519 5.051 0 50 IKAA O=C(O)c1oc2cc(OCc3ccccc3)ccc2c(=O)c1-c1ccc(-c2ccccc2)cc1 1775964784 CUBQQUVKANJLRL-UHFFFAOYSA-N 448.474 6.404 0 50 IKAA Cc1nc(O)c(C(=O)N[C@@H](CCc2cccc(F)c2)c2ccccc2)cc1-c1ccccc1 2325873793 UADSEVDKGDUQSZ-SANMLTNESA-N 440.518 6.006 0 50 IKAA O=C1N(c2ccccc2)[C@H](c2ccccc2)N2C(=O)N(c3ccccc3)[C@H](c3ccccc3)N12 641961 CDDNERAIBZNHJN-UIOOFZCWSA-N 446.510 6.183 0 50 IKAA CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3cccs3)c2C(=O)NCc2ccco2)C1 643948 HGWZQOLVHFORQO-AWEZNQCLSA-N 442.606 5.736 0 50 IKAA COc1cc2c(cc1OC)[C@H](O)C(C)(C)N(CCC(c1ccccc1)c1ccccc1)C2 755133 LWHIZVSTKKDMAP-MHZLTWQESA-N 431.576 5.554 0 50 IKAA biogenic CCOC(=O)c1ccccc1NC(=O)/C=C/c1ccc(OCc2ccccc2)c(OC)c1 951275 YUDQHDVOTHFIBG-JQIJEIRASA-N 431.488 5.103 0 50 IKAA CCOc1ccc(C(=O)NC(=S)Nc2ccc(Oc3ccc(Cl)cc3)cc2)cc1 1084277 ACXAYYNZVPKXQG-UHFFFAOYSA-N 426.925 5.658 0 50 IKAA COc1ccc(Cl)cc1N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@]2(C)C1=O 1113743 WNUGRGGQBWNUOU-KCRWFKQWSA-N 429.903 5.135 0 50 IKAA C[C@@H]1C[C@H](N(C(=O)C(F)(F)F)c2ccccc2)c2ccccc2N1C(=O)C(F)(F)F 1231050 KCPQVHRXMBHNNK-WBMJQRKESA-N 430.348 5.011 0 50 IKAA Cc1ccc2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@H](O)Cn1nc(C)cc1C 2273614 DTXAUTBQXCAHFI-VWLOTQADSA-N 435.571 6.158 0 50 IKAA CCOC(=O)c1c(-c2ccc(C3CCCCC3)cc2)csc1NC(=O)/C=C/C(=O)O 2760853 UCYOLXQIHPBSBE-OUKQBFOZSA-N 427.522 5.219 0 50 IKAA CCCOc1ccc(C(=O)NC(=S)Nc2nc(-c3ccc(CC)cc3)c(C)s2)cc1 2788630 SLIUNPZTHFSQBM-UHFFFAOYSA-N 439.606 5.597 0 50 IKAA Cc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(C(C)(C)C)cc4)cc3)nc2c1 2998750 VLRCOBAXZAWAMR-UHFFFAOYSA-N 443.572 6.228 0 50 IKAA CCCCc1ccc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)s1 4889701 KJEZTOPPACCGJC-UHFFFAOYSA-N 430.610 5.323 0 50 IKAA COc1ccc(-c2nc(-c3ccc(OC)cc3)c(C)c(CC(=O)c3ccccc3)c2C)cc1 6428105 PKEXXONJNBMEMH-UHFFFAOYSA-N 437.539 6.475 0 50 IKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2ccccc2)cc1 9130309 AZTUEGNRIIFWSD-FYYLOGMGSA-N 425.315 6.244 0 50 IKAA O=C(CCC(=O)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccccc1F)c1ccc(F)cc1 11709075 SYDMDINRFYZSDA-MHZLTWQESA-N 444.481 5.583 0 50 IKAA c1ccc(-n2cc(CN3CCC(c4ccncc4)CC3)c(-c3ccc4c(c3)OCO4)n2)cc1 12304164 SFSGSXZJROLACE-UHFFFAOYSA-N 438.531 5.043 0 50 IKAA O=C(NC1CCCCC1)/C(=C/c1ccc(-c2ccc(F)cc2)o1)NC(=O)c1ccccc1 13597512 QPPPDUGJFUPPIR-QJOMJCCJSA-N 432.495 5.306 0 50 IKAA Clc1ccccc1N1CCN(Cc2nc(C(c3ccccc3)c3ccccc3)no2)CC1 20206112 ACZZKBGKYMXAJI-UHFFFAOYSA-N 444.966 5.225 0 50 IKAA CCC[C@@H]1Oc2c(Cl)cc(Cl)cc2[C@@H]2CC(c3ccc(Br)cc3)=NN12 25558649 ICVHYTCZBQRDJR-ROUUACIJSA-N 440.168 6.426 0 50 IKAA COc1ccc([C@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4CCC(C)C)cc1 409415708 ZJOCWQYDUULTPV-XMMPIXPASA-N 443.547 5.546 0 50 IKAA COc1ccc(Cc2nnc(NC(=O)Nc3ccc(Cl)cc3Cl)s2)cc1OC 1248198 HQLXIRXCWPMGTL-UHFFFAOYSA-N 439.324 5.097 0 50 IKAA Cc1ccc(C(=O)NC(=S)Nc2ccccc2-c2nc3ccccc3s2)c(Cl)c1 1851059 AANPVPOCQJSXGM-UHFFFAOYSA-N 437.977 6.052 0 50 IKAA COc1cc(-c2cc(=O)c3cc(OCc4ccc(F)cc4)ccc3o2)cc(OC)c1OC 1978129 GZJNOGQVVYHMGR-UHFFFAOYSA-N 436.435 5.204 0 50 IKAA CCCc1ccc(OCc2nnc(NC(=O)Nc3ccc(Cl)cc3Cl)s2)cc1 2318673 GSSNXNGPJPMFEA-UHFFFAOYSA-N 437.352 6.020 0 50 IKAA O=C(Nc1c(Cl)cccc1Cl)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12 2773581 RCFLVDKJAVKCRY-UHFFFAOYSA-N 437.282 6.190 0 50 IKAA Cc1cc(=O)oc2cc(NC(=O)c3ccc(COc4c(F)c(F)cc(F)c4F)o3)ccc12 2791336 YVUARXMRRZLQNT-UHFFFAOYSA-N 447.340 5.082 0 50 IKAA CCc1c(C)sc(NC(=S)Nc2cc(Cl)c(Cl)cc2Cl)c1C(=O)OC 2855418 WOFBVUNPEZFDAN-UHFFFAOYSA-N 437.801 6.175 0 50 IKAA COc1ccc(CN2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2ccccc2F)cc1 2861663 MYXLNXWJYMDLAV-JOCHJYFZSA-N 449.865 5.340 0 50 IKAA COc1ccc(C(=O)COc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2C)cc1 2976277 IZDUPQBWUNQGRZ-UHFFFAOYSA-N 428.484 5.271 0 50 IKAA COc1ccc(-c2csc(NC(=S)NC(=O)/C=C/c3ccc(C(C)C)cc3)n2)cc1 2998097 LWKZPXPKYBTHTE-AWNIVKPZSA-N 437.590 5.469 0 50 IKAA O=C(c1ccccc1)c1ccc(CSc2nc3ccccc3c(=O)n2-c2ccccc2)cc1 2999205 RRSONPHEDIPGBL-UHFFFAOYSA-N 448.547 5.909 0 50 IKAA COc1ccccc1[C@@H](CC(=O)N[C@@H]1CCOC(C)(C)C1)c1ccc(OC(C)C)cc1 4038656 BWVVFDXHZUGULT-OFNKIYASSA-N 425.569 5.078 0 50 IKAA biogenic Cc1nc2cc(C(F)(F)F)ccc2n1C1CCN(C(=O)/C=C/c2cccc(F)c2)CC1 12245057 AYJSIEXLBDHIPF-VMPITWQZSA-N 431.433 5.380 0 50 IKAA Cc1ccccc1-c1cnc(-c2ccncc2)nc1[C@H]1CCCN(C(=O)C2=CCCCC2)C1 14959015 RNXYTCPSXFNESD-QHCPKHFHSA-N 438.575 5.720 0 50 IKAA Fc1ccccc1[C@@H]1CC(c2ccc(Br)cc2)=NN1c1cccc(Cl)c1 15636054 REDDTNLLJBZXNR-NRFANRHFSA-N 429.720 6.597 0 50 IKAA CCOc1ccc(NC(=O)Nc2nnc(CSCc3ccccc3Cl)s2)cc1 17057187 GOEADSVUKNVXPT-UHFFFAOYSA-N 434.974 5.668 0 50 IKAA COc1ccc(-c2cc(C(F)F)c3c(C4CC4)nn(-c4ccc(F)cc4)c3n2)cc1OC 20602962 SBFPBKPPOKPYAZ-UHFFFAOYSA-N 439.437 6.059 0 50 IKAA c1ccc2c(c1)N(c1ccc3ccccc3c1)c1ccccc1N2c1ccc2ccccc2c1 197676680 HPIOBCHPZVAATK-UHFFFAOYSA-N 434.542 9.246 0 50 IKAA CCSc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2ccc(C)cc2)cc1 823426674 IJEUEKRDMHEQRL-UHFFFAOYSA-N 427.573 5.890 0 50 IKAA Cc1ccc(-n2nc(-c3cccc(F)c3)nc2[C@H]2CCCN2Cc2ccccn2)cc1C 1875348715 ZRZNJMVTIRZPHR-XMMPIXPASA-N 427.527 5.422 0 50 IKAA c1ccc(COc2ccc3c(Cc4nc(-c5coc(C6CCC6)n5)no4)c[nH]c3c2)cc1 1875352342 BWUWVMVRWVCAJD-UHFFFAOYSA-N 426.476 5.643 0 50 IKAA Cc1ccc(Oc2ccc(CNC(=O)c3cc(-c4ccc(Cl)cc4)on3)cc2)cc1C 2050024929 IQWKFQJLUWLQAM-UHFFFAOYSA-N 432.907 6.334 0 50 IKAA O=C(Nc1csnc1-c1cccc(C(F)(F)F)c1)[C@H]1CCOc2ccc(Cl)cc21 2325842535 ACODETSDPPFVNX-AWEZNQCLSA-N 438.858 5.987 0 50 IKAA COc1cc(C(=O)Oc2ccc3c(-c4ccccc4)cc(=O)oc3c2C)cc(OC)c1OC 1122299 AYPHZWUPUBKPJR-UHFFFAOYSA-N 446.455 5.013 0 50 IKAA biogenic O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)Nc1ccnc2ccccc12 1127072 BPQGMNVCNIPBMC-UHFFFAOYSA-N 443.557 5.275 0 50 IKAA CCCn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nc2ccccc21 1166320 XHCYPJDZLUAMST-UHFFFAOYSA-N 431.586 6.368 0 50 IKAA aggregator Nc1nc(SCC(=O)c2ccc(Br)cc2)nc2sc3c(c12)CCCCC3 1176919 YAFFTLWDDZERDK-UHFFFAOYSA-N 448.411 5.280 0 50 IKAA O=C(Nc1ccc(NC(=O)c2cc(Br)ccc2Cl)cc1)c1ccccc1 1186454 JUNFTNUYOSFLPO-UHFFFAOYSA-N 429.701 5.607 0 50 IKAA CC1=C(C(=O)Nc2ccc(Br)cc2)[C@H](c2ccc(C(C)C)cc2)NC(=S)N1 1201182 LATGWFLIJRZQAB-IBGZPJMESA-N 444.398 5.004 0 50 IKAA O=C(COc1ccc(Cl)cc1)Nc1ccc(-c2nc3cc(Cl)ccc3o2)c(O)c1 1215470 TVGPEOCEISAFSF-UHFFFAOYSA-N 429.259 5.525 0 50 IKAA Cc1cccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c1C 2340301 PNEKFAPCMURJDN-UHFFFAOYSA-N 430.617 5.648 0 50 IKAA Cc1ccccc1OCCOCCn1c(-c2ccc(Cl)cc2)nc2ccccc2c1=O 2938838 HPAROOPKLMHOFX-UHFFFAOYSA-N 434.923 5.121 0 50 IKAA COc1cccc([C@H]2CN(c3ccc(Br)cc3)N=C2c2cccs2)c1OC 8456375 SRWDLOHGLSLZJC-QGZVFWFLSA-N 443.366 5.536 0 50 IKAA Cc1cnc(SCc2ccccn2)nc1[C@@H]1CCCN(C(=O)/C=C/c2ccc(F)cc2)C1 11791028 KKHALJAROCRSKG-RGFVMQALSA-N 448.567 5.031 0 50 IKAA Cc1cc(=O)c(C(=O)NC2CC2)c2n1-c1ccc(Cl)cc1S[C@H](c1ccsc1)C2 12149882 LDPQPJXACLSOCL-IBGZPJMESA-N 442.993 5.143 0 50 IKAA O=C(Nc1ccccc1Oc1cccnc1)[C@H]1CCCN(C/C=C/c2ccc(F)cc2)C1 12307973 JMCDKRUGWXELCN-LWQICCLCSA-N 431.511 5.377 0 50 IKAA CC[C@H](C)c1ccc(NC(=O)c2cc(C)nc3onc(-c4ccc5c(c4)OCO5)c23)cc1 13641333 HQWKDNVWJOPVSL-AWEZNQCLSA-N 429.476 5.693 0 50 IKAA COc1ccc([C@H]2CC(c3ccccc3)=NN2c2ccc(Cl)c(C(=O)O)c2)cc1OC 16425874 PRSUGVULZSGRQX-OAQYLSRUSA-N 436.895 5.411 0 50 IKAA CCc1c(C)sc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)c1C(=O)Nc1ccc(Cl)cc1 19648355 OKWLPUNEHHOMGI-SJORKVTESA-N 448.972 5.354 0 50 IKAA COc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1NC(=O)c1ccccc1Cl 23549802 IGBNMVGTTFLXQD-UHFFFAOYSA-N 449.721 6.160 0 50 IKAA CC(C)[C@@H](NC(=O)c1cnc(OCc2ccccc2)cn1)c1cccc(C(F)(F)F)c1 1875329963 MMIYKASHJCSBMH-OAQYLSRUSA-N 429.442 5.202 0 50 IKAA CC(=O)Nc1ccc(OC[C@@H](O)Cn2c3ccc(Cl)cc3c3cc(Cl)ccc32)cc1 643882 UMENSJNOTAHPHD-SFHVURJKSA-N 443.330 5.500 0 50 IKAA O=C1CS[C@@H](c2cn(-c3ccccc3)nc2-c2ccccc2)N1Cc1ccc(Cl)cc1 939043 JPDSYLJPVIYEKJ-VWLOTQADSA-N 445.975 5.967 0 50 IKAA O=C(c1cnn2c1N[C@@H](c1ccccc1)C[C@H]2C(F)(F)F)N1CCCc2ccccc21 1061785 JBCLIPOWANGODI-QUCCMNQESA-N 426.442 5.136 0 50 IKAA CC1(C)C(=O)N(Cc2ccccc2)c2ccccc2N1C(=O)c1ccc(Br)cc1 1208847 YZPIPQVLXIHVPV-UHFFFAOYSA-N 449.348 5.421 0 50 IKAA COc1ccc([C@H]2CC(=O)c3c([nH]c(C(=O)OC4CCCCCCC4)c3C)C2)cc1OC 1461221 JWENHYRUZIPVAM-GOSISDBHSA-N 439.552 5.523 0 50 IKAA O=C(CSc1ncnc2scc(-c3ccc(Cl)cc3)c12)NCCc1ccccc1 1915542 YSLLNRLTKKMMRW-UHFFFAOYSA-N 439.993 5.463 0 50 IKAA CCOc1ccc([C@@H](OC(=O)c2ccc(Cl)cc2Cl)C(Cl)(Cl)Cl)cc1 3131095 XVHYLHSHVOIPPH-OAHLLOKOSA-N 442.553 6.660 0 50 IKAA CCCCCCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCc1ccc(Cl)cc1 11692380 MRUXFCJQOWSHCT-UHFFFAOYSA-N 446.974 7.815 0 50 IKAA CCO[C@H](COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1 28704627 JWHYSEDOYMYMNM-QGZVFWFLSA-N 444.471 5.053 0 50 IKAA investigational CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(C(C)C)ccc21 40977160 KUMKLUDNETVLDS-UHFFFAOYSA-N 434.624 6.014 0 50 IKAA in-vitro O=c1c2ccccc2nc(SCc2ccc(F)cc2Cl)n1CCCN1CCCCC1 165358505 ZCMLGDWYMYIXCT-UHFFFAOYSA-N 445.991 5.357 0 50 IKAA C[C@H](c1nn(CN2CCC[C@H]2c2ccc(F)cc2)c(=S)n1-c1ccc(F)cc1)N(C)C 252452866 JIXVFDDGRDNDAW-IERDGZPVSA-N 443.567 5.099 0 50 IKAA O=C(O)[C@@H]1CS[C@@H](c2ccc(F)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 958528048 PDYPAFFRUALSOJ-GOTSBHOMSA-N 449.503 5.275 0 50 IKAA CC(C)(C)[C@@H](NC(=O)c1cc(-c2ccc(F)c(F)c2)on1)c1nc(-c2ccccc2)no1 1775964926 LTIABBLBORYVJA-IBGZPJMESA-N 438.434 5.187 0 50 IKAA COc1cc(C(=O)Nc2cc(-c3nc4cc(C)cc(C)c4o3)ccc2C)cc(OC)c1OC 830210 DKOROSBUIUAWPY-UHFFFAOYSA-N 446.503 5.698 0 50 IKAA O=C(CN1C(=O)S/C(=C\c2ccccc2OCc2ccc(F)cc2)C1=O)c1ccccc1 1166326 GGBOOEYANZUIFC-UCQKPKSFSA-N 447.487 5.324 0 50 IKAA Cc1cc2nn(-c3ccccc3)nc2cc1NC(=O)c1cc(Br)ccc1Cl 1184970 DWHLIGFGYMAUDM-UHFFFAOYSA-N 441.716 5.397 0 50 IKAA COc1ccc([C@H](C)NC(=O)c2cc(-c3ccc(CC(C)C)cc3)nc3ccccc23)cc1 2108355 LQOALXBNDYAYRO-FQEVSTJZSA-N 438.571 6.600 0 50 IKAA O=C(CSc1nccc(-c2ccc3ccccc3c2)n1)Nc1c(F)c(F)cc(F)c1F 2805467 IRHJDWQCCOOUOV-UHFFFAOYSA-N 443.425 5.584 0 50 IKAA CCCOc1ccc(-c2ccc(-c3nc(-c4cc(OC)c(OC)c(OC)c4)no3)cc2)cc1 2955126 WPYUAZCAFUCDAB-UHFFFAOYSA-N 446.503 5.885 0 50 IKAA CCCCOc1ccc([C@H]2C(=O)N(C3CCCCC3)CC(=O)N2C2CCCCC2)cc1 4673079 BGLNNYUZJHIGGC-VWLOTQADSA-N 426.601 5.243 0 50 IKAA O=C(CC[C@@]1(Cc2ccc(Cl)cc2)CCC(=O)N1)NC(c1ccccc1)c1ccccc1 11880715 NNWRHZMLFJCXCU-MHZLTWQESA-N 446.978 5.217 0 50 IKAA COc1cccc2c1O[C@H](c1ccc(Cl)cc1)N1N=C(c3ccc(Cl)cc3)C[C@@H]21 12193298 WUFXKPYTZMTPCB-NZQKXSOJSA-N 425.315 6.244 0 50 IKAA Cc1ccc(OCc2n(CC(=O)O[C@@H]3C[C@@H](C)CC[C@@H]3C(C)C)c3ccccc3[n+]2C)cc1 12461763 YYKZMLDULITNEO-POGFHVCPSA-N 449.615 5.357 0 50 IKAA CCOC(=O)c1c(NC(=S)Nc2cccc(Cl)c2C)sc2c1CCCCCC2 17101027 ZPHCRPFHWHWCPZ-UHFFFAOYSA-N 437.030 6.355 0 50 IKAA CC(=O)O[C@@H]1CC[C@]2(C)C(=CC=C3C2=CC[C@]2(C)[C@H]3CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C)C1 257350103 USXNJOVHHSKEBV-LWBQNIGSSA-N 436.680 7.822 0 50 IKAA O=C(c1ccccc1)c1c(NCc2ccc(Cl)cc2Cl)ccnc1C(F)(F)F 1776111276 KUVQUHDJQWTCFU-UHFFFAOYSA-N 425.237 6.250 0 50 IKAA Cc1ccnc(-n2cc(-c3nc(Cc4ccccc4C)nn3C3CCCCCC3)cn2)c1 1875348741 AUURSHGJMUSXKP-UHFFFAOYSA-N 426.568 5.629 0 50 IKAA O=C(O)C[C@H](NC(=O)CCc1ccc(-c2ccccc2F)o1)c1ccc2ccccc2c1 2325869245 DUBWHMOEFDJRLO-QHCPKHFHSA-N 431.463 5.504 0 50 IKAA CCC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]12 1092492 BAPOTDZZQQEVJN-ZQFKLAOWSA-N 447.456 5.666 0 50 IKAA CC[C@H](C(=O)Nc1cc(C(=O)O)ccc1NC(=O)[C@H](CC)c1ccccc1)c1ccccc1 1115977 DRKGXSRLBJSWMQ-YADHBBJMSA-N 444.531 5.649 0 50 IKAA CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3ccccc3C(C)C)n2C)cc1 1136862 AGTGNCGNCQEJRU-QGZVFWFLSA-N 438.597 5.372 0 50 IKAA CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3ccc(C)c(C)c3)n2CC)cc1 1143072 GSCNJAUKFHBWIR-SFHVURJKSA-N 438.597 5.348 0 50 IKAA CCOC(=O)c1c(NC(=O)c2cccc(OC(C)=O)c2)sc(CC)c1-c1ccccc1 1148845 ZRXNFKZUAQUCJR-UHFFFAOYSA-N 437.517 5.332 0 50 IKAA O=C(CSCc1ccccc1Cl)Nc1ccc(-c2nnc(-c3ccco3)o2)cc1 2850683 AIIZWDSDKFYDID-UHFFFAOYSA-N 425.897 5.522 0 50 IKAA CCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1 2984774 FFIZQOCEQZLQSD-UHFFFAOYSA-N 433.558 5.489 0 50 IKAA CCCCSc1nnc2c(n1)O[C@H](c1ccccn1)Nc1ccc(Br)cc1-2 8396877 HKDABOBJFBJBHC-QGZVFWFLSA-N 444.358 5.091 0 50 IKAA Cc1cc2nc(Nc3nc(SCc4ccc(Cl)cc4)cc(=O)[nH]3)nc(C)c2cc1C 9484343 QKANFZWMBXGUID-UHFFFAOYSA-N 437.956 5.328 0 50 IKAA CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(-c3ccccc3)cc2)CC1 16399962 WYCYSHLNQPWTAY-UHFFFAOYSA-N 447.966 5.318 0 50 IKAA Cc1ccccc1OCCCC(=O)Nc1nc(-c2ccc(Br)cc2)cs1 16995682 YYBMCJSRBMVWDQ-UHFFFAOYSA-N 431.355 5.679 0 50 IKAA COc1cc(OC)c([C@H]2Oc3ccccc3[C@H]3CC(c4ccc(F)cc4)=NN32)cc1OC 25583171 HJWQVJMHMFWSQI-CJFMBICVSA-N 434.467 5.094 0 50 IKAA CCc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cccc5ccccc45)[C@H]3C2=O)cc1 245312089 SDKLWRWAVXGWGH-ZONZVBGPSA-N 448.522 5.453 0 50 IKAA COc1ccc(OC)c(-c2[nH]c3ccccc3c2[C@H]2CCC(=O)N2Cc2ccccc2)c1 334163435 SBMOJEOJJMYOLT-HSZRJFAPSA-N 426.516 5.716 0 50 IKAA CCCOc1ccccc1C(=O)Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1 1775975806 LMMIHJADDUCMRP-UHFFFAOYSA-N 429.925 5.214 0 50 IKAA CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(-c2cc(O)n[nH]2)cc1 1875272765 NCPIYVUEIMKPEQ-UHFFFAOYSA-N 443.507 5.911 0 50 IKAA C[C@H](C(=O)Nc1ccc(Oc2ccccc2)cc1)N1c2cccc3cccc(c23)S1(=O)=O 1116689 KLCIEOTVKTZIEF-QGZVFWFLSA-N 444.512 5.168 0 50 IKAA Cc1ccc(C(=O)[C@H](OC(=O)c2ccccc2C(=O)c2ccccc2)c2ccccc2)cc1 1863736 MZJGSDCGCQJUCT-MUUNZHRXSA-N 434.491 6.007 0 50 IKAA Cc1ccc(NC(=O)CSc2nnc(SCc3cccc4ccccc34)s2)cc1 2194697 NEOKTNYLFBLVBH-UHFFFAOYSA-N 437.615 6.023 0 50 IKAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)Nc1ccsc1C(=O)OC 2852730 VTOZFJRZCRTJCU-UHFFFAOYSA-N 446.575 5.249 0 50 IKAA CCCCOc1ccc(C(=O)Nc2ccc(O)c(-c3nc4cc(C)c(C)cc4o3)c2)cc1 2975238 XKWCGGPGTKCIQH-UHFFFAOYSA-N 430.504 6.248 0 50 IKAA O[C@@H](Cc1nc2ccccc2n1Cc1ccccc1Br)c1ccccc1Cl 8400375 ZYIOGSRMLUVVBF-NRFANRHFSA-N 441.756 5.777 0 50 IKAA Cc1oc(-c2cccc(Oc3ccccc3)c2)nc1CN1CCCC[C@H]1c1nccn1C 11820054 LHSVEIZNSRIBEW-DEOSSOPVSA-N 428.536 5.903 0 50 IKAA C[C@@H](Cc1ccccc1F)N1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1 11844589 WHIGABCMBUZJAH-NRFANRHFSA-N 448.586 5.252 0 50 IKAA Cc1cc(C)n(Cc2ccc(C(=O)N3CCC[C@H](Nc4ccc(C(C)C)cc4)C3)cc2)n1 12305459 ILAUFIINARQJPY-SANMLTNESA-N 430.596 5.388 0 50 IKAA CCC[C@H](NC(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1)c1ccccc1 12449328 HFOWIUSLNQGQQU-MHZLTWQESA-N 443.591 5.396 0 50 IKAA O=C(CN1CCN(c2ccc(Cl)c(Cl)c2)CC1)Nc1c(Cl)cccc1Cl 14195517 YEUJUBIAQFJBPM-UHFFFAOYSA-N 433.166 5.061 0 50 IKAA Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccccc3)ccc2Cl)c1 16474843 UKMGEDUIABVWIU-KRWDZBQOSA-N 442.968 5.249 0 50 IKAA Cc1ccc(Cn2c(=N)n(C[C@H](O)c3ccc(Cl)c(Cl)c3)c3ccccc32)cc1 19707464 LQYDYWMFFKKSFD-QFIPXVFZSA-N 426.347 5.319 0 50 IKAA Clc1ccccc1[C@H]1Oc2ccccc2C2=C1[C@H](c1ccccc1Cl)N1NC=NC1=N2 19799282 ZQUHRYQPJMGUNJ-XZOQPEGZSA-N 447.325 5.798 0 50 IKAA Cc1ccc(C)c(-n2c(=S)[nH]c(=O)c3c(C(F)F)cc(-c4ccc(C)c(C)c4)nc32)c1 20615365 WUNLAYPOBXWOGP-UHFFFAOYSA-N 437.515 6.282 0 50 IKAA CC(C)=CCC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C 31393419 NLHQJXWYMZLQJY-XCGWIWLDSA-N 444.744 7.530 0 50 IKAA Cc1ccc(S(=O)(=O)n2ccc3c(-c4cc(Br)cs4)ccnc32)cc1 214468868 VNHZVAJKAMOILN-UHFFFAOYSA-N 433.352 5.073 0 50 IKAA COc1cc(-c2nc(-c3ccc(Cn4cnc5ccccc54)cc3)no2)cc(Cl)c1O 904475260 VYOIDNBOAYPPHB-UHFFFAOYSA-N 432.867 5.169 0 50 IKAA CCOC(=O)C[C@H](NC(=O)CSc1nc2cc(Cl)ccc2s1)c1ccc(C)cc1 1772491236 ZTVBQZWTJILIOD-INIZCTEOSA-N 448.997 5.161 0 50 IKAA O=C(NC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12)c1cc(-c2ccccc2)on1 1857798997 IVWCPXWAJYMJCO-HXUWFJFHSA-N 441.918 6.038 0 50 IKAA Cc1ccc(C(C)C)c(O[C@H](C)C(=O)Oc2ccc(NC(=O)c3cccnc3)cc2C)c1 1875335035 PVAZPSWAGQDNMO-LJQANCHMSA-N 432.520 5.447 0 50 IKAA Cc1ccc(C(=O)Sc2[nH]c(-c3ccc(C)cc3)nc2S(=O)(=O)c2ccccc2)cc1 825916 ZHTTVEJDTVLBHT-UHFFFAOYSA-N 448.569 5.459 0 50 IKAA O=C1c2ccc(Oc3ccc(Br)cc3)cc2C(=O)N1c1cccc2ncccc12 1153266 GRQVYPBUKZZGCE-UHFFFAOYSA-N 445.272 5.590 0 50 IKAA CCOc1cc(C(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)cc(OCC)c1OCC 1211741 NCAFXYTYRFZNAV-UHFFFAOYSA-N 448.519 5.387 0 50 IKAA O=C(Nc1cccc(C(F)(F)F)c1)Oc1c(Cl)cc(Cl)cc1Br 2143126 MKPZEQGIRFXSPC-UHFFFAOYSA-N 429.019 6.386 0 50 IKAA Cc1sc2nc(SCc3nc(-c4ccccc4)no3)n(-c3ccccc3)c(=O)c2c1C 2845795 QUFBMANHEGPHTI-UHFFFAOYSA-N 446.557 5.406 0 50 IKAA CCCCC(=O)Nc1ccc(C(=O)Nc2nnc(COc3ccc(Cl)cc3)s2)cc1 2851049 PAVPQKXLDLVFEQ-UHFFFAOYSA-N 444.944 5.152 0 50 IKAA Cc1ccc(O[C@H](C)C(=O)Nc2ccccc2NC(=O)[C@@H](C)Oc2ccc(C)cc2)cc1 2887767 ZTXDZHKTBXLEGY-WOJBJXKFSA-N 432.520 5.115 0 50 IKAA Cc1ccccc1-n1c(SCCO)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 3105261 UUMQMYUHFJUMDS-UHFFFAOYSA-N 432.589 5.050 0 50 IKAA biogenic COC(C)(C)[C@H](C)OC(=O)c1[nH]c2c(c1C)C(=O)C[C@@H](c1ccc(C(C)(C)C)cc1)C2 4911216 MUICXTJRJWBWTP-WMZOPIPTSA-N 425.569 5.504 0 50 IKAA CN(Cc1ccccc1)C[C@H](O)COc1ccc(CNCc2cccc3ccccc23)cc1 11879854 BXRIFQNGYZVUDX-MHZLTWQESA-N 440.587 5.001 0 50 IKAA O=C([C@H]1C[C@@H]2C=C[C@H]1C2)N1CCC[C@@H](c2nc(-c3ccncc3)ncc2-c2ccccc2)C1 12281722 JRHMFFXXNDFRST-GOUWZUTHSA-N 436.559 5.124 0 50 IKAA CN(Cc1cc2cc(F)ccc2[nH]1)C(=O)c1csc2nc(-c3cccc(Cl)c3)cn12 12302057 KVVJPRZIXVCENX-UHFFFAOYSA-N 438.915 5.609 0 50 IKAA O=C(Nc1ccc(N2CCOCC2)c(C(F)(F)F)c1)c1ccccc1-c1ccccc1 12376984 QTMGRFLWTFGZJX-UHFFFAOYSA-N 426.438 5.461 0 50 IKAA O=C(Nc1ccc(Cl)cc1)Nc1nnc(COc2ccc(Cl)cc2Cl)s1 13551765 MIWXJAVIQVWCOO-UHFFFAOYSA-N 429.716 5.721 0 50 IKAA Cc1ccccc1-c1cnc(-c2ccncc2)nc1[C@@H]1CCCN(Cc2ccc(O)cc2)C1 20913187 XFJARGYWIKVYOT-HSZRJFAPSA-N 436.559 5.599 0 50 IKAA Cc1c(Cl)cccc1NC(=O)CSCC(=O)Nc1nc(-c2ccccc2)cs1 22640930 WGSCYZWPKNLXEP-UHFFFAOYSA-N 431.970 5.082 0 50 IKAA CCCCCCn1c(=O)c(C(=O)Nc2cccc(Br)c2)c(O)c2ccccc21 100658283 RBBSXILCEVRUHO-UHFFFAOYSA-N 443.341 5.302 0 50 IKAA CC(C)(C)OC(=O)NCCC[C@H](NC(=O)c1cc(F)c(F)c(F)c1F)c1ccccc1 253429900 VNNAOHOTMATQNI-INIZCTEOSA-N 440.437 5.019 0 50 IKAA CC(C)(C)OC(=O)N1CC2(CCN(C(=O)OCc3ccccc3)CC2)c2cc(F)ccc21 309878975 YFQJCWCYBXZUEQ-UHFFFAOYSA-N 440.515 5.251 0 50 IKAA in-vitro CCCC[C@@H](C(=O)N[C@@H]1CCCCC12CCN(c1nc3cc(C)ccc3o1)CC2)C(C)C 1875337350 XLGZIMAQGFPJSN-ZJSXRUAMSA-N 439.644 6.244 0 50 IKAA CC(C)c1ccc(C(=O)Nc2sccc2C(=O)N2Cc3ccccc3O[C@@H](C)C2)cc1 1875343795 VAELFJQSZVAGML-KRWDZBQOSA-N 434.561 5.547 0 50 IKAA CC(C)c1ccc(Oc2ccc(CNC(=O)c3cc(-c4ccc(Cl)cc4)on3)cc2)cc1 2050025080 RSYILHIBPMAKHJ-UHFFFAOYSA-N 446.934 6.841 0 50 IKAA O=S(=O)(Nc1nc([C@@H]2CCC[C@@H](C(F)(F)F)C2)cs1)c1ccc(C2CC2)cc1 2325866818 ARFOBOUQFROVHR-HUUCEWRRSA-N 430.517 5.657 0 50 IKAA CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)CSc1ccccc1 668426 WITBRHUYBFKPOL-UHFFFAOYSA-N 427.547 5.331 0 50 IKAA Cc1ccc(O[C@@H](C)C(=O)Nc2c(C)nn(Cc3ccc(Cl)cc3Cl)c2C)cc1C 672314 ICYGTUYVZHDDSI-KRWDZBQOSA-N 446.378 5.878 0 50 IKAA Cc1cc(C)cc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)c1 978907 LNXPDYXJKVLHMH-RUZDIDTESA-N 441.531 5.261 0 50 IKAA Cc1c(Cl)cccc1N1C[C@H](C(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)CC1=O 1162531 GVXLVORMUHBBCN-OAQYLSRUSA-N 447.918 5.094 0 50 IKAA Cc1cc(-c2ccc(NC(=O)[C@@H]3CC34CCC4)c(C)c2)ccc1NC(=O)[C@H]1CC12CCC2 2843200 PGFNSSJSVQWIOH-SZPZYZBQSA-N 428.576 6.228 0 50 IKAA COc1ccc(Cl)cc1NC(=S)Nc1ccn(Cc2ccc(Cl)cc2Cl)n1 2853343 NFRFAPRPFGNKGJ-UHFFFAOYSA-N 441.771 5.709 0 50 IKAA C[C@@H]1CCCCN1C(=O)c1c(NC(=O)c2ccccc2)sc2c1CC[C@H](C(C)(C)C)C2 2983984 VWPLYPGVDGYTKY-MJGOQNOKSA-N 438.637 6.166 0 50 IKAA Cc1ccccc1C(=O)Nc1ccc(Cc2ccc(NC(=O)c3ccccc3C)cc2)cc1 3105994 GSEBRWXUDUOPPB-UHFFFAOYSA-N 434.539 6.399 0 50 IKAA COc1cc(CN(CCc2ccccc2)Cc2ccccc2)ccc1OCc1ccccc1 9763575 TYZUSUXKNZIZJW-UHFFFAOYSA-N 437.583 6.519 0 50 IKAA CSC(C)(C)C[C@H](C)N1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1 12056792 HAHXNSMHKNNBLP-FQEVSTJZSA-N 442.673 5.402 0 50 IKAA Cc1nc2cc(NC(=O)[C@H]3CC34CCN(Cc3cc(F)cc(F)c3)CC4)ccc2s1 14881669 UWXJFYCRZUGVAB-LJQANCHMSA-N 427.520 5.124 0 50 IKAA CCc1nnc(NC(=O)c2ccccc2NC(=O)c2sc3ccccc3c2Cl)s1 16346240 VWRBOLSEYZVIQQ-UHFFFAOYSA-N 442.953 5.473 0 50 IKAA CCOC(=O)c1cc(C(=O)c2cccc(C(F)(F)F)c2)n2cnc(-c3ccccc3)cc12 25584425 XBVSOMQPEGXECJ-UHFFFAOYSA-N 438.405 5.428 0 50 IKAA CC(C)c1nc(N2CCC3(CCC3)[C@@H](CNC(=O)[C@H]3CC34CCC4)C2)cc(C(C)(C)C)n1 1875338033 MEKCZCQAMFRDSR-VQTJNVASSA-N 438.660 5.201 0 50 IKAA Cc1ccc(C(=O)Nc2c(C(=O)Nc3ccc(F)cc3)sc3nc(C)cc(C)c23)cc1 1080757 HYZRBVMKUBANJN-UHFFFAOYSA-N 433.508 5.865 0 50 IKAA COc1ccc(Nc2cc(-c3ccccc3)nc(-c3ccc(Br)cc3)n2)cc1 2049925 OJDJYXAZWKEWAI-UHFFFAOYSA-N 432.321 6.325 0 50 IKAA CC(C)(C)c1ccc(C(=O)N[C@@H](Nc2ccccc2Cl)C(Cl)(Cl)Cl)cc1 2054646 XIQAHADIJPSVQW-QGZVFWFLSA-N 434.194 6.176 0 50 IKAA COc1ccc(C(=O)COc2cc(C)cc3oc(=O)c(Cc4ccccc4)c(C)c23)cc1 2126297 OFRJFYNFZRBUOX-UHFFFAOYSA-N 428.484 5.271 0 50 IKAA biogenic O=C(CCc1nc(-c2ccccc2)c(-c2ccccc2)o1)OCc1c(F)cccc1Cl 2869112 FRYFOFLKFUHESW-UHFFFAOYSA-N 435.882 6.477 0 50 IKAA Cc1cc(Br)ccc1NC(=S)NC(=O)c1cccc2c(Cl)cccc12 2891219 GEXNWSGAHJMEHG-UHFFFAOYSA-N 433.758 5.691 0 50 IKAA CCOC(=O)c1c(NC(=S)N2c3ccccc3C[C@@H]2C)sc2c1CCCCCC2 5948024 FTZYIKMDTMHIJD-HNNXBMFYSA-N 428.623 5.732 0 50 IKAA Cn1c(-c2c(N)n(CCCc3ccccc3)c3nc4ccccc4nc23)nc2ccccc21 8666037 BQQWMXUYUQDOGR-UHFFFAOYSA-N 432.531 5.353 0 50 IKAA aggregator Cc1cccc(N2CCN(c3cc(-c4ccccc4)nc4c(-c5ccccc5)cnn34)CC2)n1 10383647 JSPZNSGHWOQOAF-UHFFFAOYSA-N 446.558 5.093 0 50 IKAA CCC(=O)N1CCC[C@H](COc2cccc(CN3CCC(Cc4ccccc4)CC3)c2)C1 12126751 KZGAZXQKRLQHEH-SANMLTNESA-N 434.624 5.169 0 50 IKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C)c2ccc(Cl)cc2C)cc1 14166263 NVNPFGHCVMPOQQ-UHFFFAOYSA-N 442.968 5.099 0 50 IKAA Cc1ccsc1C(=O)NCCOc1ccc(CN(C)Cc2cccc3ccccc23)cc1 14991413 XFISZRIRGGCPEO-UHFFFAOYSA-N 444.600 5.651 0 50 IKAA Cc1ccc(C(=O)Nc2ccc(Nc3ccc(-n4nc(C)c(C)c4C)nn3)cc2)c(C)c1 72441714 WMENSOHJTABRAF-UHFFFAOYSA-N 426.524 5.200 0 50 IKAA CC1(C)CC(O)=C[C@]2(C1)Oc1c(Cl)cc(Cl)cc1[C@@H]1CC(c3ccccc3)=NN12 100729065 HCTSMTJNYAKKHU-NZQKXSOJSA-N 429.347 6.495 0 50 IKAA CCOC(=O)c1csc([C@H]2CCCN2c2nc3cc(C(F)(F)F)ccc3s2)n1 170611272 QAOVAUNYWOJOMI-CYBMUJFWSA-N 427.473 5.290 0 50 IKAA O=C([C@@H]1C[C@H]1c1ccc(F)c(F)c1)N1CCCC[C@@H]1c1ncc(-c2cccc(F)c2)[nH]1 261435492 VJIAXMZNSRIFLT-NJNPRVFISA-N 425.454 5.351 0 50 IKAA O=C1C[C@@H](c2ccc(OC(F)(F)F)cc2)c2cn(Cc3ccccc3)c3cccc(c23)N1 263587967 NQZVQDCUEBZEFS-IBGZPJMESA-N 436.433 6.062 0 50 IKAA Cc1ccc(C)c(NC(=O)[C@@H](OC(=O)c2nc3ccccc3cc2Cl)c2ccccc2)c1 2325874398 LDOACYZPJYENDA-DEOSSOPVSA-N 444.918 6.042 0 50 IKAA