smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CCOC(=O)c1c(NC(=O)Nc2ccccc2)sc2c1CCN(C(=O)OCC)C2 1036128 LBLMQQIPUBCBLE-UHFFFAOYSA-N 417.487 4.083 0 30 HIAC O=C(O)c1ccnc2c1CN(C(=O)OCC1c3ccccc3-c3ccccc31)CC2 725262460 GUAGFAACYAHLJZ-UHFFFAOYSA-N 400.434 4.087 0 30 HIAC O=C1C[C@@H]2c3ccccc3CCN2C(=O)[C@H]1C=NOCc1ccc(Cl)cc1Cl 254572218 MOVLVBZQGVQSQG-PKOBYXMFSA-N 417.292 4.211 0 30 HIAC O=C(N[C@@H]1COc2c(cccc2C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 1535645516 AGAPVMQHMJPFMM-INIZCTEOSA-N 415.445 4.227 0 30 HIAC O=C(c1cccc(C(F)(F)F)c1)N1CCN(c2c(Cl)cncc2Cl)CC1 20230329 QKLMSWNMNRSXAI-UHFFFAOYSA-N 404.219 4.370 0 30 HIAC Cc1nc2c(Br)cc(Br)cc2c(=O)n1-c1ccc(F)cc1 1036257 CVCPNGGQJXEFRQ-UHFFFAOYSA-N 412.056 4.358 0 30 HIAC CCOC(=O)COc1c(C=Nc2ccc(C)cc2)cc(Br)cc1OC 254398351 NUVHKLTUPBVATC-UHFFFAOYSA-N 406.276 4.459 0 30 HIAC CC1(C)[C@@H]2OCCC[C@H]2[C@]1(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 722978259 WXUFFZGZENUAOG-OTPAQWSUSA-N 421.493 4.184 0 30 HIAC C=C(c1ccc(Cl)c(F)c1)n1ccc(-c2ccnc(Nc3ccnn3C)n2)cc1=O 1774020899 YNUTTYCSEGRMEU-UHFFFAOYSA-N 422.851 4.094 0 30 HIAC Cn1cc(Cl)c([C@@H]2NN=C(SCC(=O)Nc3ccc(C(C)(C)C)cc3)S2)n1 3137742 MHQWDSMCNKSIRV-MRXNPFEDSA-N 423.995 4.349 0 30 HIAC O=C(Nc1ccc(F)cc1F)N1CCCN(c2nc(-c3ccccc3)ns2)CC1 1023502 ZVPHTLLPNOPHLG-UHFFFAOYSA-N 415.469 4.228 0 30 HIAC C[C@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@@]4(C)[C@H]3CC(=O)[C@@]12C 3201902 OHXPGWPVLFPUSM-FUOOPXQTSA-N 402.531 4.073 0 30 HIAC Cn1c(Sc2cnc(S)nc2-c2ccc(Cl)cc2)nnc1C(F)(F)F 1047940 GIOUMQSSPVMWCS-UHFFFAOYSA-N 403.842 4.384 0 30 HIAC COc1ccc(C=NNC(=O)c2sccc2OCc2ccc(F)cc2)cc1OC 15986852 FJBLVLHKEHPSCR-UHFFFAOYSA-N 414.458 4.247 0 30 HIAC CCOC(=O)COc1c(C=Nc2ccc(OC)cc2)cc(Br)cc1OC 254443699 AQHPGJJNJBGNOU-UHFFFAOYSA-N 422.275 4.159 0 30 HIAC COc1cccc(OC)c1CN(C)C(=O)c1cnc(OC(C)C)cc1C(F)(F)F 1043089 GZSOKFPPMWDGNL-UHFFFAOYSA-N 412.408 4.177 0 30 HIAC Cc1nn(C)c2ncc(C(=O)N=[S@](C)(=O)c3ccccc3)c(SC(C)C)c12 100216974 WJXLOBRYRQLFCS-HHHXNRCGSA-N 402.545 4.074 0 30 HIAC O=C(c1cccs1)N1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1 1048446 KDPAWDHWDGPTSP-UHFFFAOYSA-N 406.536 4.382 0 30 HIAC CCOC(=O)[C@@](NC(=O)c1cccc(Cl)c1)(Nc1ccc(F)cc1)C(F)(F)F 3138077 JIHLNIDFRRRGDG-KRWDZBQOSA-N 418.774 4.143 0 30 HIAC CC(C)(C)S(=O)(=O)c1cc2c(=Nc3ccc4scnc4c3)cc[nH]c2cc1O 1848349931 PZXMPZAVNUAFTD-UHFFFAOYSA-N 413.524 4.288 0 30 HIAC CC(=O)c1cccc(S(=O)(=O)N2CCC(c3nc4ccccc4s3)CC2)c1 1327489 PJPDTGYCAFULSC-UHFFFAOYSA-N 400.525 4.067 0 30 HIAC O=C(Nc1ccc(F)cc1F)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1 20432101 GFZKBGLOKNXWIQ-UHFFFAOYSA-N 400.351 4.123 0 30 HIAC O[C@H]1CCCC[C@@H]1NC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1 4299577 KULJWIMKNZHLIB-PMACEKPBSA-N 408.571 4.220 0 30 HIAC COC(=O)c1cc(OC)c(OC)cc1NC(=O)Nc1ccc(OC(F)(F)F)cc1 34171152 PACGXLVPJXOJHO-UHFFFAOYSA-N 414.336 4.033 0 30 HIAC CC[C@H](C)C(=O)O[C@@H]1C[C@H](C)C[C@H]2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 97743729 IFIFFBWHLKGTMO-SXOWJBHNSA-N 406.563 4.275 0 30 HIAC COc1cc([C@H]2c3ccc(O)cc3[C@@H](O)CN2Cc2ccccc2)cc(OC)c1OC 95762738 SMHHHCKXPZAQOM-URXFXBBRSA-N 421.493 4.057 0 30 HIAC CN1CCC[C@@H]1COC(=O)C(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1 607740 JAXUFJQVMKFWNB-MRXNPFEDSA-N 410.297 4.415 0 30 HIAC in-man COC(=O)c1cc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)c(C(F)(F)F)s1 1030990 XAWKWTPBIJWHHC-UHFFFAOYSA-N 419.446 4.005 0 30 HIAC COc1ccc(Cl)cc1NC(=S)N1CCCN(Cc2ccc(F)cc2)CC1 4299418 WHCMGYDIEGKZCQ-UHFFFAOYSA-N 407.942 4.392 0 30 HIAC O=S(=O)(c1ccc(F)cc1)N(Cc1ccc2c(c1)OCO2)c1ccc(F)cc1 1026771 HJGSMCMYSWXNFC-UHFFFAOYSA-N 403.406 4.089 0 30 HIAC Cc1nc2ccccn2c1-c1ccnc(SCC(=O)Nc2ccc(Cl)cc2)n1 1031571 DKDAACGWTJFGMU-UHFFFAOYSA-N 409.902 4.484 0 30 HIAC Cn1nc(C(F)(F)F)c(C=NOC(=O)CCl)c1Sc1ccc(Cl)cc1 254303395 RCBCUJGQKXZWMP-UHFFFAOYSA-N 412.220 4.359 0 30 HIAC COC(=O)[C@@H]1O[C@H](c2ccc(OC)cc2)N(C(=O)OC(C)(C)C)[C@@H]1c1ccccc1 201778454 KPGOCVKHOGAOJE-VAMGGRTRSA-N 413.470 4.244 0 30 HIAC O=C(CN1C[C@H]2CC[C@H](Cc3ccccc3Cl)[C@H]2C1)Nc1ccc2nc(O)[nH]c2c1 536558922 TXISHJVFJBPTPD-QGPMSJSTSA-N 424.932 4.061 0 30 HIAC COc1cc2cc(OS(=O)(=O)c3ccc(C(C)C)cc3)nc(C)c2cc1OC 4336117 GRNMKPGIIZFNQK-UHFFFAOYSA-N 401.484 4.452 0 30 HIAC CN1c2ccsc2-c2nc(SCc3ccc(Cl)cc3)ncc2S1(=O)=O 4362004 VNYQWEBQAFEZBN-UHFFFAOYSA-N 409.945 4.289 0 30 HIAC CCCCCC[C@H](C)OC(=O)C[C@H](C(=O)O[C@H](C)CCCCCC)S(=O)(=O)O 256078329 DIDMQECWEAWNQA-RCCFBDPRSA-N 422.584 4.437 0 30 HIAC COc1c(Cl)cc(Cl)c(OC)c1C(=O)NC(=O)Nc1c(F)cc(F)cc1F 8626774 YUGCQKIULNYSHI-UHFFFAOYSA-N 423.174 4.390 0 30 HIAC O=c1oc(-c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)nc2ccccc12 100394777 HIDYCHLBCNSHSG-UHFFFAOYSA-N 412.854 4.309 0 30 HIAC Cc1ccc(C(=O)CSc2nnc(SCC(=O)c3ccc(C)cc3)n2C)cc1 1323599 YIAJARKNVCTRSO-UHFFFAOYSA-N 411.552 4.382 0 30 HIAC COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C(=O)[C@@H](C)[C@@H](C)C2 43061302 SODNIZGPTDJTHN-RYUDHWBXSA-N 414.454 4.128 0 30 HIAC biogenic COC(=O)c1sc(-c2ccc(C(C)(C)C)cc2)cc1NC(=O)CSCC(=O)O 1029731 QZLMIUVUIJWPFI-UHFFFAOYSA-N 421.540 4.256 0 30 HIAC O=C(Nc1ccc(F)c([C@@H](O)[C@H]2C=Nc3cnncc32)c1F)OCc1ccccc1 95617040 LDPIXXMAEDHDCM-XOBRGWDASA-N 410.380 4.037 0 30 HIAC Cc1cc(C(F)(F)F)cc(NNS(=O)(=O)c2ccc(Cl)cc2Cl)n1 1024120 DVRUQUIGMXZAQU-UHFFFAOYSA-N 400.209 4.021 0 30 HIAC CC(C)(C)C(=O)O[C@H]1CC[C@@]2(C)C(=C[C@H](O)[C@H]3[C@H]4[C@@H]5C[C@@H]5C(=O)[C@@]4(C)CC[C@H]32)C1 96029910 MLROWSBVFNKEEF-JQKOTZKISA-N 400.559 4.303 0 30 HIAC in-vitro Fc1cc(F)c2c(c1)C[C@H](n1c(CCNCc3ccccc3)c[nH]c1=S)CO2 144584736 ZSSLCFLHEFXANG-SFHVURJKSA-N 401.482 4.332 0 30 HIAC CCN(CC)CCN1CCCC[C@@H]1[C@@H]1COC(c2ccccc2)(c2ccccc2)O1 604971333 FOMSIUQSYGFRSZ-RPBOFIJWSA-N 408.586 4.499 0 30 HIAC CCOC(=O)c1ccc2nc(C(F)(F)F)cc(N3CCC(C(=O)OCC)CC3)c2c1 13466531 WLAMTRJZFAVYNX-UHFFFAOYSA-N 424.419 4.210 0 30 HIAC COc1cccc2c1OC[C@H](CO)[C@@H]2N(C)C(=O)Nc1ccc(Cl)cc1Cl 3133130 CEJGCPFCYUUFKF-GTNSWQLSSA-N 411.285 4.208 0 30 HIAC O=C(c1ccc2nc(-c3ccccc3)[nH]c2c1)N1CCN(Cc2ccccc2F)CC1 1857792005 UHDGSNOZRAAGIZ-UHFFFAOYSA-N 414.484 4.327 0 30 HIAC Cc1cc2ncc(-c3ccnc(SCC(=O)Nc4ccc(Cl)cc4)n3)c(C)n2n1 1038320 GVHFBYSAVATUEZ-UHFFFAOYSA-N 424.917 4.187 0 30 HIAC N#Cc1nc(O)n(-c2cccc(C(F)(F)F)c2)c(=N)c1N=Cc1cccc(Cl)c1 254442328 SINYWHUTATURBR-UHFFFAOYSA-N 417.778 4.352 0 30 HIAC CO[C@H]1CC[C@H](n2c([C@H]3CCCC(=O)N3)nc3cc(Br)ccc32)CC1 1775937656 ZDFRGOSYUGBRQQ-RBSFLKMASA-N 406.324 4.270 0 30 HIAC CCCc1cc(=O)n2nc(C(F)(F)F)c(-c3ccc(Br)cc3)c2[nH]1 100233326 RMFUYLTUDQJMQW-UHFFFAOYSA-N 400.198 4.423 0 30 HIAC O=C(CSCCS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(F)c(Cl)c1 3083012 YMLQPOPFDMVDJS-UHFFFAOYSA-N 422.330 4.278 0 30 HIAC CCOC(=O)c1sc(S(=O)(=O)Cc2ccccc2)c2c1CC(C)(C)CC2=O 1037785 OGFREHRAAFSFBD-UHFFFAOYSA-N 406.525 4.054 0 30 HIAC CNC(=O)c1cccc2cccc([S@@](=O)c3cccc4cccc(C(=O)O)c34)c12 4300972 YRFJHQAKNNMTDM-LJAQVGFWSA-N 403.459 4.218 0 30 HIAC OCCN1CCN([C@H]2C[C@H](c3ccc(F)cc3)c3ccc(C(F)(F)F)cc32)CC1 22937858 JSBWGXQXCRYYTG-CTNGQTDRSA-N 408.439 4.031 0 30 HIAC in-vivo O=C1[C@@H]2ON(Cc3ccccc3)[C@@H](c3ccccc3)[C@H]2C(=O)N1c1ccc(Cl)cc1 110000300 KEQLOHMSEPLLJX-BHIFYINESA-N 418.880 4.387 0 30 HIAC O=C(CN1CCN(Cc2ccccc2)CC1)Nc1ccc(C(F)(F)F)cc1Cl 19835115 SZDQZGJYMCVMNC-UHFFFAOYSA-N 411.855 4.115 0 30 HIAC Cc1ccc(NC(=S)Nc2cccc(C(F)(F)F)c2)cc1NS(C)(=O)=O 1033002 LELBNLWMYYJXRO-UHFFFAOYSA-N 403.451 4.194 0 30 HIAC O=C(O)C(F)(F)C(F)(F)O[C@](F)(C(F)(F)F)C(F)(F)OC(F)=C(F)F 111416035 OHNPEJVXZTXULX-RXMQYKEDSA-N 408.066 4.188 0 30 HIAC Cc1nn(-c2ccc3cc(-n4cc(Cl)cn4)c(=O)oc3c2)nc1-c1ccccc1 6069095 XPCRQHRLGGKEPE-UHFFFAOYSA-N 403.829 4.188 0 30 HIAC O=C1Nc2ccccc2/C1=C/c1cc2ccccc2n1S(=O)(=O)c1ccccc1 13468857 QBDDZCHUMYYJRV-HKWRFOASSA-N 400.459 4.371 0 30 HIAC CCOC(=O)CCc1ccc(OCc2ccccc2)c(I)c1 1044383 KFYXWGJNBOZFCF-UHFFFAOYSA-N 410.251 4.366 0 30 HIAC N[C@H](CC[C@H](C(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1)C(=O)O 66349291 YHBRUGGVNXQMKE-MHECFPHRSA-N 415.489 4.318 0 30 HIAC CCOc1ccccc1C(=O)NC(Nc1cccc(C)n1)(C(F)(F)F)C(F)(F)F 3103652 BRYNXUPPQRGWJR-UHFFFAOYSA-N 421.341 4.452 0 30 HIAC O=C(Nc1ccc(OCc2ccccc2)cc1)N1CCN(CCc2ccncc2)CC1 59595190 APFCHTDTAYQWLX-UHFFFAOYSA-N 416.525 4.053 0 30 HIAC O=C1CCN(Cc2ccc(C(F)(F)F)nc2)CCN1Cc1ccc(F)cc1Cl 19616381 XYLLSIHMLHHZEF-UHFFFAOYSA-N 415.818 4.127 0 30 HIAC O=C(Nc1ccc(OCc2ccccc2)cc1)OCCn1ncc2ccccc2c1=O 1031097 NOTMNJWNPBTHMP-UHFFFAOYSA-N 415.449 4.224 0 30 HIAC CC(=O)CSc1nnc(CSc2cc(C(F)(F)F)nc3ccccc23)n1C 1039323 VHTVLAWJIBTXEA-UHFFFAOYSA-N 412.462 4.356 0 30 HIAC CC(C)(C)OC(=O)[C@@H](CCCCN)NC(=O)OCC1c2ccccc2-c2ccccc21 145155515 DATXIRBCQJWVSF-JOCHJYFZSA-N 424.541 4.364 0 30 HIAC O[C@@H]1[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@H]1OCc1ccccc1 223732169 WNQZNYYPMPLCNA-VEYUFSJPSA-N 420.505 4.091 0 30 HIAC CCOC(=O)C[C@H]1c2cccc(Br)c2OCCN1C(=O)OC(C)(C)C 91306182 QEUMEBHTKVEFCT-AWEZNQCLSA-N 414.296 4.073 0 30 HIAC O=C1CC2(CCCC2)C(=O)N1C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 20412762 QLLWWICAGIQNRK-UHFFFAOYSA-N 415.843 4.042 0 30 HIAC O=C1CCN(Cc2ccc(C(F)(F)F)nc2)CCN1Cc1ccc(Cl)s1 19615447 PTEMVPBYMCJMFC-UHFFFAOYSA-N 403.857 4.050 0 30 HIAC CC1(C)COP(=O)(OCC(C)(C)COP2(=O)OCC(C)(C)CO2)OC1 5762396 AHJVKARLZRURJT-UHFFFAOYSA-N 400.345 4.408 0 30 HIAC O=S(=O)(Cc1noc(-c2ccc(C(F)(F)F)cc2)n1)c1ccc(Cl)cc1 1047417 ZLKCZCGYKKRPNX-UHFFFAOYSA-N 402.781 4.383 0 30 HIAC O=C(O)CC1(CC(=O)Nc2ccc(I)cc2F)CCCCC1 1041553 FQYFJQCMMPCPNM-UHFFFAOYSA-N 419.234 4.184 0 30 HIAC O=C(N[C@H](Cc1ccc(Cl)cn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 707439168 OFTWOXWZNSGYMR-OAQYLSRUSA-N 422.868 4.269 0 30 HIAC OCCN1/C(=C/C=C\C=C\c2sc3ccccc3[n+]2CCO)Sc2ccccc21 38611739 GDHHGJLMFWSZPJ-UHFFFAOYSA-N 423.583 4.197 0 30 HIAC O=C(CC1(N2Cc3ccccc3C2=O)CCCCC1)N1CCN(c2ccccc2)CC1 888104616 HQGHNIIBUAMKFE-UHFFFAOYSA-N 417.553 4.084 0 30 HIAC CN(C)C=C(C(=O)c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(F)cc1 6182970 AKXXERDYTJKGDS-UHFFFAOYSA-N 402.274 4.192 0 30 HIAC O=C(Nc1ccc(F)c([C@H](O)[C@H]2C=Nc3cnncc32)c1F)OCc1ccccc1 95617039 LDPIXXMAEDHDCM-VBKZILBWSA-N 410.380 4.037 0 30 HIAC O=C(O)C(F)(F)C(F)(F)O[C@@](F)(C(F)(F)F)C(F)(F)OC(F)=C(F)F 111416038 OHNPEJVXZTXULX-YFKPBYRVSA-N 408.066 4.188 0 30 HIAC CCOC(=O)[C@](NC(=O)c1cccc(Cl)c1)(Nc1ccccc1)C(F)(F)F 3138070 QJYVQIWKTGJZNT-QGZVFWFLSA-N 400.784 4.004 0 30 HIAC COC(OC)c1ccc2c(N)c(C(=O)Nc3ccc(C(F)(F)F)cc3)sc2n1 1047961 QTRBHDOZAVTSLW-UHFFFAOYSA-N 411.405 4.441 0 30 HIAC O=C(CN1C(=O)CSc2ccc(C(F)(F)F)cc21)Nc1ccc(Cl)cc1 1039756 AGBFKUQMPRAZIA-UHFFFAOYSA-N 400.809 4.436 0 30 HIAC CCOC(=O)C(=Cc1cc2cc(Br)ccc2nc1Cl)C(=O)OCC 32099787 YBZPJQLJFNLAOD-UHFFFAOYSA-N 412.667 4.160 0 30 HIAC CCOc1ccccc1N1CCN(CCCOc2ccc3c(c2)CCC(O)=N3)CC1 33872449 PSFSFRWKLXZAQY-UHFFFAOYSA-N 409.530 4.211 0 30 HIAC in-man O=C(N[C@H]1COc2c(cccc2C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 1535645517 AGAPVMQHMJPFMM-MRXNPFEDSA-N 415.445 4.227 0 30 HIAC O=C(N[C@H](C(=O)O)[C@@H]1CCOC2(CCC2)C1)OCC1c2ccccc2-c2ccccc21 227174337 KGDURSJCUICWCO-ZHRRBRCNSA-N 421.493 4.328 0 30 HIAC Cc1nc(-c2nnc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)n2C)cs1 1047570 MRFACWMBCANFQQ-UHFFFAOYSA-N 414.343 4.285 0 30 HIAC C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C 217247536 ZIVKBPVUJZDVBI-CGVINKDUSA-N 400.581 4.214 0 30 HIAC Cc1cc(C)c(-n2nnnc2SCC(=O)Nc2ccc(C(F)(F)F)cc2)c(C)c1 1029990 VKENPWWMCDXHTQ-UHFFFAOYSA-N 421.448 4.337 0 30 HIAC CSc1n[nH]c(NC(=O)Nc2ccccc2)c1S(=O)(=O)c1ccc(Cl)cc1 1037466 NQLIIYQATVMGGA-UHFFFAOYSA-N 422.919 4.262 0 30 HIAC CCCc1nc(SCC(=O)c2ccc(Cl)cc2)nc(OC(=O)N(C)C)c1C 1044917 JRZQVQNOLPELKO-UHFFFAOYSA-N 407.923 4.426 0 30 HIAC COc1cc2c(cc1OC)C(c1ccccc1NC(=O)c1ccc(F)cc1)=NCC2 1037253 CAMVBCWLZOUOKH-UHFFFAOYSA-N 404.441 4.489 0 30 HIAC CC[C@@H](O)CN1CCN([C@@H]2Cc3ccccc3Sc3ccc(Cl)cc32)CC1 22460940 XQGUVRJTKMRBNB-UYAOXDASSA-N 402.991 4.477 0 30 HIAC FC(F)(F)c1cccc([C@@H](c2nn[nH]n2)c2ncc(C(F)(F)F)cc2Cl)c1 1075976329 LCDGRWOEFBELQK-LLVKDONJSA-N 407.705 4.466 0 30 HIAC O=C(O)[C@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)CCC12CCOCC2 1535645318 VMKDUADCIACXGW-JOCHJYFZSA-N 421.493 4.139 0 30 HIAC CCOC(=O)c1nnn2c1nc(Nc1cccc(C(F)(F)F)c1)c1ccccc12 1035531 JOVPEBCFFQKLRY-UHFFFAOYSA-N 401.348 4.217 0 30 HIAC CCCCCC[C@H](C)OC(=O)C[C@@H](C(=O)O[C@H](C)CCCCCC)S(=O)(=O)O 256078328 DIDMQECWEAWNQA-KSZLIROESA-N 422.584 4.437 0 30 HIAC O=C(O)CCC(=O)Nc1ccc(O)c(C(=O)/C=C/c2cccc(C(F)(F)F)c2)c1 38647202 YQDHPVFGGUCTPQ-GQCTYLIASA-N 407.344 4.110 0 30 HIAC Cn1cc(CCNC(=O)Cn2ccc3cc(Br)ccc32)c2ccccc21 888090717 PHUHVVMUERHRMJ-UHFFFAOYSA-N 410.315 4.254 0 30 HIAC O=S(=O)(Nc1cccc(-c2nnco2)c1)c1cc(Cl)c(Cl)cc1Cl 1035084 ISAQBMVJFWOJCX-UHFFFAOYSA-N 404.662 4.498 0 30 HIAC COc1ccc2[nH]c(C(=O)Nc3ccc(I)cc3F)cc2c1 1047162 ZADAFNSMCVLMTD-UHFFFAOYSA-N 410.186 4.173 0 30 HIAC Cc1nc(-c2cccnc2)nc(N2CCCN(Cc3ccc(F)cc3)CC2)c1Cl 4299614 RIOLTGIPCCOHFF-UHFFFAOYSA-N 411.912 4.352 0 30 HIAC Cc1nc(-c2ccccn2)nc(NCCNc2cccc(C(F)(F)F)n2)c1Cl 20458540 BDLJLGRTYOMPEG-UHFFFAOYSA-N 408.815 4.438 0 30 HIAC in-vitro Cc1ccc(S(=O)(=O)N[C@@H](CCc2ccccc2)C(=O)OCc2ccccc2)cc1 72233046 FXIRBVGLGPPSDZ-QHCPKHFHSA-N 423.534 4.018 0 30 HIAC CCCCc1ccc(NC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(C)c1 19834886 SZUWNAGOKFYWJH-UHFFFAOYSA-N 409.530 4.416 0 30 HIAC CC[C@@H](O)CN1CCN([C@H]2Cc3ccccc3Sc3ccc(Cl)cc32)CC1 22460951 XQGUVRJTKMRBNB-QUCCMNQESA-N 402.991 4.477 0 30 HIAC COC(=O)C(=NOC(=O)Nc1ccccc1F)c1ncc(C(F)(F)F)cc1Cl 254800556 LFALKYLYPDZMFU-UHFFFAOYSA-N 419.718 4.019 0 30 HIAC Cc1ccc(NS(C)(=O)=O)cc1NC(=S)Nc1cccc(C(F)(F)F)c1 1026864 RCGJBTZRMMXAGP-UHFFFAOYSA-N 403.451 4.194 0 30 HIAC Cc1ccc(S(=O)(=O)Oc2c(Cc3ccccc3)c(=O)n(C)c3ccccc23)cc1 2557547 NHXXIZDAZUREHQ-UHFFFAOYSA-N 419.502 4.205 0 30 HIAC CCCc1c(C(=O)NC2CCN(Cc3ccccc3)CC2)cnn1-c1ccccc1 1031181 VFNCEEJPGNSZGB-UHFFFAOYSA-N 402.542 4.219 0 30 HIAC CC(=O)Nc1ccc(Cl)cc1C(=O)OCC(=O)c1ccc(Br)cc1 1043747 FBVJIBONBCWHPE-UHFFFAOYSA-N 410.651 4.101 0 30 HIAC CCOC(=O)CSc1nnc(CCc2nc3ccccc3[nH]2)n1C1CCCCC1 31881295 IKNYOWQZWWLSMZ-UHFFFAOYSA-N 413.547 4.100 0 30 HIAC CCC[C@@H]1[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2ON1c1ccc(Cl)c(Cl)c1 100208381 XOGPKSZIPVZNBU-KURKYZTESA-N 405.281 4.472 0 30 HIAC O=C(CSc1n[nH]c(=O)n1C1Cc2ccccc2C1)c1csc2ccccc12 1034366 VEXYUUXJFRIXSA-UHFFFAOYSA-N 407.520 4.101 0 30 HIAC Clc1ccc([C@H](NCCN2CCN(c3nccs3)CC2)c2ccccc2)cc1 22864232 DIJJVQWKIPOUHO-OAQYLSRUSA-N 412.990 4.298 0 30 HIAC CC(C)c1nc2cc(NC(=O)c3ccc(-c4nnn(C(C)C)n4)cc3)ccc2n1C 952963349 PCUVFIUKXZREFA-UHFFFAOYSA-N 403.490 4.183 0 30 HIAC COc1ccccc1N1CC(C)(C)C(=O)N(C(=O)c2ccc(Cl)cc2)C1=S 4300612 QBSGXTIYVKJVAW-UHFFFAOYSA-N 402.903 4.149 0 30 HIAC O=C(NCc1cccnc1)C(=O)Nc1ccccc1Oc1ccc(Cl)cc1Cl 8616691 ZFZPBEOQICHQRQ-UHFFFAOYSA-N 416.264 4.436 0 30 HIAC Cc1cc(S(=O)(=O)Nc2ccccc2C(=O)NCC2CC2)c(Cl)cc1Cl 1042613 QQRUPDMEHIUKLK-UHFFFAOYSA-N 413.326 4.242 0 30 HIAC Cc1cc(C)cc(NC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)c1 1027679 ZADFOSUSJQDMIF-UHFFFAOYSA-N 400.460 4.045 0 30 HIAC C[C@@H](C(=O)N(C)C1CCCCC1)C1(O)CCN(CCc2ccccc2Cl)CC1 27556351 JRLWHJKUNYBJRC-SFHVURJKSA-N 406.998 4.137 0 30 HIAC in-man N[C@H](CC[C@@H](C(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1)C(=O)O 66349288 YHBRUGGVNXQMKE-HOYKHHGWSA-N 415.489 4.318 0 30 HIAC O=C(O)C[C@H]1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1(F)F 1536220110 LHTCTLSMRONEFI-CQSZACIVSA-N 401.409 4.367 0 30 HIAC CCOC(=O)/C(=C\Nc1ccc(F)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 13466023 NVSMDVRRDWJNLF-MHWRWJLKSA-N 418.273 4.423 0 30 HIAC COc1cc2c(=O)oc(-c3cccnc3Oc3ccccc3)nc2c(OC)c1OC 1042540 GERFRGLZSWIWPW-UHFFFAOYSA-N 406.394 4.068 0 30 HIAC C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C 137572956 ZIVKBPVUJZDVBI-HUTKLZKUSA-N 400.581 4.214 0 30 HIAC CN(C(=O)C(c1ccccc1)c1ccccc1)[C@@H](CN1CC[C@@H](O)C1)c1ccccc1 34746268 JHLHNYVMZCADTC-RPBOFIJWSA-N 414.549 4.085 0 30 HIAC O=C(O)c1ccc2c(n1)CCCN2C(=O)OCC1c2ccccc2-c2ccccc21 1554770993 ZIIVFVXFGQKCOD-UHFFFAOYSA-N 400.434 4.482 0 30 HIAC Cn1nc(C(F)(F)F)cc1OS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl 2147731 RZJDNFZYKIZWLC-UHFFFAOYSA-N 409.600 4.167 0 30 HIAC CCn1c(SCC(=O)Nc2cc(C)nn2-c2ccccc2)nnc1-c1cccs1 1035415 DUFUESCOISVYTL-UHFFFAOYSA-N 424.555 4.251 0 30 HIAC Cc1cc(S(=O)(=O)N2CCN(c3cccc4[nH]ccc34)CC2)c(Cl)cc1Cl 1037031 SQDRZQIUJYBDIY-UHFFFAOYSA-N 424.353 4.294 0 30 HIAC CCn1nc(C)cc1C(=O)n1nc(C)c(Sc2ccc(C(F)(F)F)cn2)c1C 1047964 AKVQPPICAVEXER-UHFFFAOYSA-N 409.437 4.278 0 30 HIAC CC[C@H](O)CN1CCN([C@@H]2Cc3ccccc3Sc3ccc(Cl)cc32)CC1 22460935 XQGUVRJTKMRBNB-AZUAARDMSA-N 402.991 4.477 0 30 HIAC CCC[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2ON1c1ccc(Cl)c(Cl)c1 18024422 XOGPKSZIPVZNBU-SQNIBIBYSA-N 405.281 4.472 0 30 HIAC COc1ccc(CNC(=O)OCC2c3ccccc3-c3ccccc32)cc1C(=O)O 685945156 YTCVRSJLQJQQDN-UHFFFAOYSA-N 403.434 4.432 0 30 HIAC Cn1c(Sc2cc(C(F)(F)F)nc3cc(C(C)(C)C)nn23)nnc1C(F)(F)F 1039399 NTNLFPYULBCNJO-UHFFFAOYSA-N 424.374 4.344 0 30 HIAC CC1(C)CC(=O)c2ccc(OCC(=O)Nc3ccc(Br)cc3)cc2O1 1043775 SAZYOGNKXUZXEG-UHFFFAOYSA-N 404.260 4.210 0 30 HIAC CCOC(=O)c1c(NC(=O)c2cccs2)nc(SC)n1Cc1cccs1 36047219 ZKHMPCFJGVJLNL-UHFFFAOYSA-N 407.542 4.205 0 30 HIAC SCCNCCCCCCOc1ncc(Br)cc1Br 149568797 GEKJBXVHRAQWEC-UHFFFAOYSA-N 412.191 4.065 0 30 HIAC Nc1nc(C(F)(F)F)cc(=O)n1N=Cc1ccccc1Oc1ccc(Cl)cc1 254312085 RZPLYBHRHHHSHT-UHFFFAOYSA-N 408.767 4.172 0 30 HIAC O=C(c1cccc(OC(F)(F)C(F)F)c1)N1CCN(CC=Cc2ccccc2)CC1 2265279796 WQFHWFXGKGHOSL-UHFFFAOYSA-N 422.422 4.395 0 30 HIAC CC(C)(C)C(=O)O[C@H]1CC[C@@]2(C)C(=C[C@H](O)[C@@H]3[C@H]4[C@@H]5C[C@@H]5C(=O)[C@@]4(C)CC[C@H]32)C1 96029911 MLROWSBVFNKEEF-YLYAJPHJSA-N 400.559 4.303 0 30 HIAC in-vitro CC1(C)[C@@H]2OCCC[C@@H]2[C@@]1(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 722978249 WXUFFZGZENUAOG-BPYKYCOYSA-N 421.493 4.184 0 30 HIAC CCN(CCS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1 1037279 HPSBPDILHDHMPL-UHFFFAOYSA-N 401.315 4.321 0 30 HIAC COc1ccc(CCNC(=O)[C@H](Sc2ccccc2N)c2ccccc2)cc1OC 1042455 GWUVYBVTNBYSNX-HSZRJFAPSA-N 422.550 4.478 0 30 HIAC CCn1nc(C)cc1-c1nnc(SCC(=O)c2ccccc2)n1-c1ccccc1 1047578 SQNRPKPDCDBCSH-UHFFFAOYSA-N 403.511 4.434 0 30 HIAC COc1cc(NC(=O)C[C@H](CC(=O)O)c2ccc(C(F)(F)F)cc2)cc(OC)c1 4371614 VBBMWXBSHDCFLE-CYBMUJFWSA-N 411.376 4.310 0 30 HIAC N[C@@](CC(=O)O)(C(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1Cl 223561964 IRTQLMJXEQLNJR-XMMPIXPASA-N 421.880 4.324 0 30 HIAC c1ccc(-c2nnc(Sc3c4c(nc5ncnn35)CCC4)n2-c2ccccc2)cc1 1033707 IEVUHBRBTWTNHA-UHFFFAOYSA-N 411.494 4.012 0 30 HIAC O=C(CSc1nnc(-c2ccco2)n1-c1ccc2c(c1)OCCO2)c1ccccc1 1035888 MBOSSTXILTUNRX-UHFFFAOYSA-N 419.462 4.274 0 30 HIAC COCCCn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1csc(C)n1 2150157 UNMZPXGKEZDIIS-UHFFFAOYSA-N 422.963 4.375 0 30 HIAC Cn1c(SCC(=O)c2ccc3c(c2)OCCO3)nnc1-c1ccc2ccccc2c1 1032560 VOBBQKGPSAGDOU-UHFFFAOYSA-N 417.490 4.382 0 30 HIAC O[C@H](Cc1ccc(I)cc1)CN1CCC(c2ccccc2)CC1 6096075 IQKJPYWYZLQJGX-HXUWFJFHSA-N 421.322 4.074 0 30 HIAC Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)CC(=O)c3ccccc3)cc2)cc1 2563328 WNXSUQCWAVWWEE-UHFFFAOYSA-N 408.479 4.007 0 30 HIAC O[C@@H]1OC[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 43509562 HTSKDJMXBBFKKG-ASDGIDEWSA-N 420.505 4.091 0 30 HIAC O=C(Cc1ccccc1Br)OCC(=O)c1ccc(Br)cc1 1043744 SRMIBJJYLJBWHA-UHFFFAOYSA-N 412.077 4.180 0 30 HIAC CCOC(=O)[C@@](NC(=O)c1cccc(Cl)c1)(Nc1ccccc1C)C(F)(F)F 3138669 PPVLRCNOHGOQTE-SFHVURJKSA-N 414.811 4.312 0 30 HIAC CN(Cc1cccc([C@H]2CN(Cc3ccccc3)C[C@@H]2C(=O)O)c1)C(=O)OC(C)(C)C 1615773662 CMFUVTQGWIWEQX-YADHBBJMSA-N 424.541 4.354 0 30 HIAC Cn1nc2c3ccccc3n(CC(=O)c3ccc(Br)cc3)c2nc1=S 1035707 WBHIRLATKVRMHY-UHFFFAOYSA-N 413.300 4.298 0 30 HIAC CCCCn1c(CSc2ccccn2)cn(-c2nnc(C(C)(C)C)s2)c1=O 2153136 MNNHETWOMOJGCD-UHFFFAOYSA-N 403.577 4.275 0 30 HIAC COc1cc(C(C)=O)ccc1OCCCN1CCC(C(=O)c2ccc(F)cc2)CC1 5438754 MPUYHNLWMHKDJT-UHFFFAOYSA-N 413.489 4.401 0 30 HIAC COc1ccc(C(=O)O[C@@H]2CCN(c3ncc(C(F)(F)F)cc3Cl)C2)cc1 1076145298 ZMBOOUIAQVXPIJ-CQSZACIVSA-N 400.784 4.198 0 30 HIAC CC(C)(C)c1ccc(S(=O)(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)cc1 1028475 PKUNKPFVGDBCFJ-UHFFFAOYSA-N 407.963 4.310 0 30 HIAC O=C(OCC1c2ccccc2-c2ccccc21)N1CC[C@@](C(=O)O)(C(F)(F)F)C1 111190592 XTFHJHPZSXAUBS-HXUWFJFHSA-N 405.372 4.275 0 30 HIAC O=C(NC(=O)c1cn2cc(C(F)(F)F)cc(Cl)c2n1)Nc1c(F)cccc1F 1042419 UAVHRUFAEWOLOO-UHFFFAOYSA-N 418.709 4.247 0 30 HIAC Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)/N=S1\CCC2(C1)OCCO2 4361727 ZPNOQUGLPRHUCD-UHFFFAOYSA-N 415.298 4.046 0 30 HIAC O=C(N[C@H](CCc1ccccn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 95749300 VHWPDXWRLJJBHA-JOCHJYFZSA-N 402.450 4.006 0 30 HIAC CCCc1cc(=O)oc2cc(OCC(=O)OCC(=O)c3ccc(Cl)cc3)ccc12 1044838 JGLWKOQZBVKOFT-UHFFFAOYSA-N 414.841 4.204 0 30 HIAC C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C[C@@H](Br)C21OCCO1 96334371 DKXAAPZYBUXMIL-QEXSQPQCSA-N 411.380 4.427 0 30 HIAC Cc1ccc(-c2ncccn2)c(C(=O)N2C[C@@H](COc3ccc(F)cn3)CC[C@H]2C)c1 116920092 NPFDWHQSDBWQLH-MSOLQXFVSA-N 420.488 4.306 0 30 HIAC CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Oc2c(C)cccc2OC)cc1 1036339 VZONGZBZVMLZNJ-UHFFFAOYSA-N 405.516 4.034 0 30 HIAC COc1ccccc1C(=O)NC(Nc1cccc(C)n1)(C(F)(F)F)C(F)(F)F 4343687 DBLGMWPAUORRLG-UHFFFAOYSA-N 407.314 4.061 0 30 HIAC CC[C@@H](CO)Nc1nc(Cc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1 95595211 WUTFIZGMCPBYJH-IBGZPJMESA-N 416.529 4.243 0 30 HIAC COC(=O)[C@]1(c2ccc(Br)cc2Cl)CCN(C(=O)OC(C)(C)C)C1 642882372 VLIITPXHANWHTA-QGZVFWFLSA-N 418.715 4.154 0 30 HIAC CC1([C@@H]2CC[C@@H]3[C@@H]4CC=C5CC6(CC[C@]5(C)[C@H]4C(=O)C[C@]32C)OCCO6)OCCO1 2265351401 HJMFHIVOPXIFAG-SOHDRNMZSA-N 416.558 4.251 0 30 HIAC O=c1[nH]nc(Sc2cc(C(F)(F)F)ccn2)n1-c1ccccc1C(F)(F)F 95626668 FHAUOCZLYAGQLZ-UHFFFAOYSA-N 406.311 4.144 0 30 HIAC O=S(=O)(Nc1ccc(Oc2ncnc3cc(Cl)ccc23)nc1)c1cccs1 1033958 HNTVDIRMFQGDLL-UHFFFAOYSA-N 418.887 4.333 0 30 HIAC C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@@H]3CC(=O)[C@@]21C 3978719 OHXPGWPVLFPUSM-PMRTZUNUSA-N 402.531 4.073 0 30 HIAC O=C(O)[C@@H]1c2ccccc2OCCN1C(=O)OCC1c2ccccc2-c2ccccc21 675057462 CEHUCCYIRRWCPO-QHCPKHFHSA-N 415.445 4.456 0 30 HIAC O=C1NC(SCc2cccc(C(F)(F)F)c2)=NC1=Cc1ccc2c(c1)OCO2 2265276418 OSEXMHZFVGNTPF-UHFFFAOYSA-N 406.385 4.194 0 30 HIAC CC1(C)CCc2cc(S(=O)(=O)NCc3csc(-c4cccs4)n3)ccc2O1 1034808 DJMGTABINSQTQM-UHFFFAOYSA-N 420.581 4.454 0 30 HIAC CCOC(=O)C[C@@H]1c2cccc(Br)c2OCCN1C(=O)OC(C)(C)C 91306180 QEUMEBHTKVEFCT-CQSZACIVSA-N 414.296 4.073 0 30 HIAC O=C(N[C@@H](C(=O)O)[C@@H]1CCOC2(CCC2)C1)OCC1c2ccccc2-c2ccccc21 227174345 KGDURSJCUICWCO-OPAMFIHVSA-N 421.493 4.328 0 30 HIAC CC(C)(C)O[C@H]1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@H]1C(=O)O 98025300 DTOQXZRPBAMOGM-LEWJYISDSA-N 409.482 4.278 0 30 HIAC COCCOc1cc([N+]#N)c(Cl)cc1N(CCOC(C)=O)Cc1ccccc1 38611859 XTRDPJLJLJQXGE-UHFFFAOYSA-N 404.874 4.419 0 30 HIAC O=C(NC(=O)c1c(Cl)cccc1Cl)Nc1ccccc1C(=O)NCC1CC1 12339246 DSMMSUNBKPTLHC-UHFFFAOYSA-N 406.269 4.095 0 30 HIAC O=S(=O)(c1ccc(Cl)cc1)N1OC[C@H]2COc3ccc4ccccc4c3[C@@H]21 34719849 CPGIAKZANFTLOU-JLTOFOAXSA-N 401.871 4.179 0 30 HIAC O=C(c1ccc(C(F)(F)F)cc1)N1CCN(c2cc(C(F)(F)F)ccn2)CC1 20223875 YJNXUUBMOYZSOH-UHFFFAOYSA-N 403.326 4.082 0 30 HIAC S=C(Nc1cc(Cl)ccc1Cl)N1CCCC[C@H]1CCN1CCOCC1 20412854 ZQWCBSKHDAKYNQ-HNNXBMFYSA-N 402.391 4.267 0 30 HIAC CC(C)(C)C(=O)O[C@H]1CC[C@@]2(C)C(=C[C@H](O)[C@H]3[C@@H]4[C@@H]5C[C@@H]5C(=O)[C@@]4(C)CC[C@@H]32)C1 22060825 MLROWSBVFNKEEF-AWBCXTIISA-N 400.559 4.303 0 30 HIAC in-vitro CCOC(=O)C(=CNc1cc(C(F)(F)F)ccc1N1CCCCC1)C(=O)OCC 2160876 ZZPVLHZYCOKSRU-UHFFFAOYSA-N 414.424 4.118 0 30 HIAC O=C(Nc1ccc(OCc2ccccc2)cc1)N1CCN(Cc2ccncc2)CC1 19835100 AFBXOPRESVOICM-UHFFFAOYSA-N 402.498 4.010 0 30 HIAC CCCCC/C=C/C/C=C/CCCCCCCC(=O)NCCNCCNCCN 33611250 ZOHQBCHYQPFLNG-AVQMFFATSA-N 408.675 4.054 0 30 HIAC CC(C)NC[C@H](O)c1sc(Br)c(Br)c1Br 2032310 LDYWVDWAWNGERL-YFKPBYRVSA-N 421.980 4.067 0 30 HIAC CC(C)(C)OC(=O)N1C(=O)C[C@@H](Cc2ccccc2)[C@@H]1C(=O)OCc1ccccc1 96329115 FFJDFNHWMOAOJZ-TZIWHRDSSA-N 409.482 4.125 0 30 HIAC COc1ccc(NC(=O)c2c(NS(=O)(=O)c3ccc(C)cc3)csc2C)cc1 1028649 FZZONPIDEJBNQV-UHFFFAOYSA-N 416.524 4.427 0 30 HIAC O=S(=O)(Cc1nc(-c2ccc3c(c2)OCCO3)cs1)c1ccc(Cl)cc1 1035950 SMXGXFDSKYUBHJ-UHFFFAOYSA-N 407.900 4.209 0 30 HIAC Cc1cc(Br)c(NC(=S)NC(=O)C(C)(C)C)c(Br)c1 1040879 OSDVTYFKWKZKSO-UHFFFAOYSA-N 408.159 4.379 0 30 HIAC C[S@@](=O)(=NS(=O)(=O)c1ccc(-c2ccccn2)s1)c1ccc(Cl)cc1 13466153 OHJZWPYLBMVYLJ-DEOSSOPVSA-N 412.945 4.309 0 30 HIAC O=C(N[C@@H]1CCN(c2ncc(C(F)(F)F)cc2Cl)C1)c1c(F)cccc1F 467038872 RWORPPSENBWWIA-SNVBAGLBSA-N 405.754 4.041 0 30 HIAC Cc1ccc2c(c1)C(=NOC(=O)CCCCl)C(=O)N2Cc1ccc(Cl)cc1 254591593 OBGFURLZAIBDAS-UHFFFAOYSA-N 405.281 4.462 0 30 HIAC C[C@H]1CN(CCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)C[C@@H](C)O1 20421392 CBAALCSGEDVLKC-IYBDPMFKSA-N 400.906 4.009 0 30 HIAC CCCCC(=O)ON=C1C(=O)N(Cc2ccc(Cl)cc2)c2ccc([N+](=O)[O-])cc21 254307098 FQCAKIAIXNXTLP-UHFFFAOYSA-N 415.833 4.233 0 30 HIAC COc1cc([C@@H]2c3ccc(O)cc3[C@H](O)CN2Cc2ccccc2)cc(OC)c1OC 31274322 SMHHHCKXPZAQOM-ZJSXRUAMSA-N 421.493 4.057 0 30 HIAC COc1cc(C(=O)Nc2scc3c2c(=O)oc2ccccc23)cc(OC)c1OC 1036644 VBKZSPXYYCUNRU-UHFFFAOYSA-N 411.435 4.286 0 30 HIAC CCOC(=O)c1c(NC(=S)Nc2ccccc2)sc2c1[C@@H](C(=O)OCC)CC2 1035719 VGDRBGDRLFGNEF-ZDUSSCGKSA-N 418.540 4.327 0 30 HIAC C[C@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@@]12C 66331706 OHXPGWPVLFPUSM-YLGZIQPASA-N 402.531 4.073 0 30 HIAC CC(C)=CCc1cc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2O)cc(CC=C(C)C)c1O 140338331 HWOOKQWPXZROBV-LOSJGSFVSA-N 424.493 4.498 0 30 HIAC biogenic CCOC(=O)c1c(NC(=O)Nc2cc(OC)ccc2Cl)sc2c1CCN(C)C2 13465243 ITJQZNYQWQFGKF-UHFFFAOYSA-N 423.922 4.219 0 30 HIAC Cc1ccc2cc(NC(=O)[C@@H]3CC(=O)N(CCc4ccc(Cl)cc4)C3)ccc2n1 1035223 RKVXPRPCHGDCGT-GOSISDBHSA-N 407.901 4.226 0 30 HIAC CCN(CC)CCN1CCCC[C@@H]1[C@H]1COC(c2ccccc2)(c2ccccc2)O1 604971331 FOMSIUQSYGFRSZ-JWQCQUIFSA-N 408.586 4.499 0 30 HIAC C[C@@]12C(=O)N(c3ccc(C(=O)Nc4cccc5cccnc45)cc3)C(=O)[C@@H]1[C@@H]1C=C[C@H]2C1 95616571 JLUGUZSHOFCGPZ-SJGOCFNWSA-N 423.472 4.189 0 30 HIAC Cn1c(C[C@H]2Sc3ccccc3NC2=O)nnc1SCc1ccc(Cl)cc1 1039263 LYTPZVQQHMBXPY-MRXNPFEDSA-N 416.959 4.416 0 30 HIAC Cc1ccccc1C(=O)N1CCC(c2nc(-c3ccc(C(F)(F)F)nc3)no2)CC1 19615616 GICOQSBRYOGOGB-UHFFFAOYSA-N 416.403 4.479 0 30 HIAC CCOC(=O)CC(=NNc1cc(OCCOC)c(Cl)cc1Cl)C(F)(F)F 254506131 LAYXYJLILCMGAR-UHFFFAOYSA-N 417.211 4.302 0 30 HIAC Cc1ccc(CSc2nccc(-c3nn(-c4ccc(F)cc4)ccc3=O)n2)cc1 1047652 JMXZJEVBVAHZIW-UHFFFAOYSA-N 404.470 4.429 0 30 HIAC CC(C)Sc1ccc([C@H](O)[C@@H](C)N2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1 34098123 UUHFEOMKFKXLCB-VPBAMMSTSA-N 424.610 4.467 0 30 HIAC in-man CCn1nc(C)cc1-c1nnc(SCC(=O)Nc2ccccc2)n1-c1ccccc1 1047576 MVIVTGCXBIWVRO-UHFFFAOYSA-N 418.526 4.190 0 30 HIAC CC(=O)Nc1s/c(=N\c2ccc(C)c(C)c2)n(C(C)=O)c1-c1ccc2c(c1)OCO2 13464556 QMGTVQNBHVQGHL-GYHWCHFESA-N 423.494 4.413 0 30 HIAC O=C(N[C@@H](Cc1ccc(Cl)cn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 707439164 OFTWOXWZNSGYMR-NRFANRHFSA-N 422.868 4.269 0 30 HIAC Cn1c(C[C@@H]2Sc3ccccc3NC2=O)nnc1SCc1ccc(Cl)cc1 4362390 LYTPZVQQHMBXPY-INIZCTEOSA-N 416.959 4.416 0 30 HIAC CNC(=O)c1cccc2cccc([S@](=O)c3cccc4cccc(C(=O)O)c34)c12 1039010 YRFJHQAKNNMTDM-GDLZYMKVSA-N 403.459 4.218 0 30 HIAC O=C(OCc1ccc(Cl)cc1)c1cnc(N2CCSCC2)nc1C(F)(F)F 1026986 VUFMXGWZIOTJPQ-UHFFFAOYSA-N 417.840 4.059 0 30 HIAC CC(=O)C1=NN(c2ccc(Cl)cc2)[C@@]2(SCC(=O)N2c2ccccc2)S1 4334968 RNZDFBWBIXCEBC-SFHVURJKSA-N 403.916 4.187 0 30 HIAC COC(=O)[C@](O)(c1ccc(NC(=O)Nc2cccc(Cl)c2)c(C)c1)C(F)(F)F 8637078 QRYCMMPLBPRJLR-QGZVFWFLSA-N 416.783 4.215 0 30 HIAC O[C@@H]1CCCC[C@@H]1NC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1 4299579 KULJWIMKNZHLIB-VQTJNVASSA-N 408.571 4.220 0 30 HIAC Cn1nc(C(F)(F)F)cc1-c1ccc(C(=O)N=[S@](C)(=O)c2ccccc2)s1 100218513 DFNYFZOYJNWSEW-HHHXNRCGSA-N 413.446 4.465 0 30 HIAC Cc1ncc(CSCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c(CO)c1O 95748086 RVVFEWHFBIRZKL-UHFFFAOYSA-N 420.840 4.132 0 30 HIAC COC(=O)c1c(-c2c(Cl)cccc2Cl)noc1NC(=O)NCc1ccccn1 1042796 VYLXLLLRZBGDQF-UHFFFAOYSA-N 421.240 4.152 0 30 HIAC O[C@@H]1OC[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 17420697 HTSKDJMXBBFKKG-ROXDYWFKSA-N 420.505 4.091 0 30 HIAC COc1ccccc1C(=O)NC(Nc1cc(C)ccn1)(C(F)(F)F)C(F)(F)F 4343689 ALKHVGXIKLBMSE-UHFFFAOYSA-N 407.314 4.061 0 30 HIAC O=C(O)[C@@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@H]1C(F)(F)F 381818381 DOJPLTFLADEFCA-SJLPKXTDSA-N 405.372 4.130 0 30 HIAC Nc1nccn2c(C3CCC(C(=O)O)CC3)nc(-c3cc4cccc(Cl)c4[nH]3)c12 68120739 UXCAKZGNKOZXBM-UHFFFAOYSA-N 409.877 4.472 0 30 HIAC in-vivo N[C@](CC(=O)O)(C(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1Cl 263584039 IRTQLMJXEQLNJR-DEOSSOPVSA-N 421.880 4.324 0 30 HIAC CC(C)CCCCCOC(=O)C[C@@H](C(=O)OCCCCCC(C)C)S(=O)(=O)O 34098984 VJWGHGJYLCJIEK-SFHVURJKSA-N 422.584 4.152 0 30 HIAC CC[C@H](O)CN1CCN([C@H]2Cc3ccccc3Sc3ccc(Cl)cc32)CC1 22460946 XQGUVRJTKMRBNB-ICSRJNTNSA-N 402.991 4.477 0 30 HIAC COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@@H](C)[C@@H](C)C2=O 14692488 IGSKKMAOJMXOII-VXGBXAGGSA-N 414.454 4.128 0 30 HIAC biogenic O=S(=O)(Nc1ncccc1OCc1cc(F)cc(F)c1)c1cccc(Cl)c1 1043448 HUHLNVUMVVRJFA-UHFFFAOYSA-N 410.829 4.393 0 30 HIAC CC[C@H](CO)Nc1nc(Cc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1 213723864 WUTFIZGMCPBYJH-LJQANCHMSA-N 416.529 4.243 0 30 HIAC COc1cc(Br)cc(C=NNC(=O)c2ccc(C(C)(C)C)cc2)c1O 254520194 AKNLEZHTIXVEMQ-UHFFFAOYSA-N 405.292 4.225 0 30 HIAC S=C(Nc1cc(Cl)ccc1Cl)N1CCCC[C@@H]1CCN1CCOCC1 20412851 ZQWCBSKHDAKYNQ-OAHLLOKOSA-N 402.391 4.267 0 30 HIAC O=C(CCCl)ON=C1C(=O)N(Cc2ccc(Cl)cc2)c2ccc(Cl)cc21 254573798 YFYGOHHVEFDQRP-UHFFFAOYSA-N 411.672 4.416 0 30 HIAC Nc1nc(NC[P@@]2(=O)Oc3ccccc3-c3ccccc32)nc(-c2ccccc2)n1 263583864 CVBORFFBTSOKQO-SSEXGKCCSA-N 415.393 4.153 0 30 HIAC O=C(O)CC1(CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)CCCC1 4228962 GLJDWAQYHLAMPV-UHFFFAOYSA-N 420.553 4.345 0 30 HIAC in-vitro O=S(=O)(c1ccc(Cl)cc1)N1OC[C@@H]2COc3ccc4ccccc4c3[C@H]21 6476674 CPGIAKZANFTLOU-XOBRGWDASA-N 401.871 4.179 0 30 HIAC CC(C)(C)SCCC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 20224011 AYUVNDKFNNWYHL-UHFFFAOYSA-N 409.905 4.324 0 30 HIAC C[C@H]1CN(CCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)C[C@H](C)O1 20421393 CBAALCSGEDVLKC-HOTGVXAUSA-N 400.906 4.009 0 30 HIAC Cc1cc(C)c2cc(C(=O)N3CCN(c4ncccc4C(F)(F)F)CC3)[nH]c2c1 19835132 QSQYSSOGKRSJLF-UHFFFAOYSA-N 402.420 4.161 0 30 HIAC COc1ccc(Oc2ccc(NS(=O)(=O)c3cccc4cccnc34)cn2)cc1 1046872 HGRSSTWRVYWWBK-UHFFFAOYSA-N 407.451 4.232 0 30 HIAC Clc1ccc([C@@H](NCCN2CCN(c3nccs3)CC2)c2ccccc2)cc1 22864199 DIJJVQWKIPOUHO-NRFANRHFSA-N 412.990 4.298 0 30 HIAC CCc1nc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cs1 328337121 KNCLJKRSNOXRHO-FQEVSTJZSA-N 408.479 4.370 0 30 HIAC O=C(Nc1ccc(F)c([C@@H](O)[C@@H]2C=Nc3cnncc32)c1F)OCc1ccccc1 100136877 LDPIXXMAEDHDCM-VLIAUNLRSA-N 410.380 4.037 0 30 HIAC O=S(=O)(NCc1csc(-c2cccs2)n1)c1ccc(-c2ccccn2)s1 8649562 KFSYGLQKFMRODJ-UHFFFAOYSA-N 419.578 4.474 0 30 HIAC Nc1ccc2c(S(N)(=O)=O)cccc2c1/N=N/c1ccc([N+](=O)[O-])cc1Cl 111392181 QWMXREGTJHCYOA-QZQOTICOSA-N 405.823 4.046 0 30 HIAC Cn1cnc(S(=O)(=O)Nc2ccccc2SCc2c(F)cccc2Cl)c1 1030148 GUPSPUUNHJQPEJ-UHFFFAOYSA-N 411.911 4.306 0 30 HIAC COc1ccc(S(=O)(=O)Nc2cc(-c3ccccc3)sc2C(C)=O)cc1OC 4297045 OWSAHOLAGRQOHM-UHFFFAOYSA-N 417.508 4.436 0 30 HIAC O=C(N[C@H](CC1CC(F)(F)C1)C(=O)O)OCC1c2ccccc2-c2ccccc21 383359608 GKTWMIFXWQSARE-LJQANCHMSA-N 401.409 4.414 0 30 HIAC O=S(=O)(c1ccc(F)cc1F)n1nccc1-c1csc(-c2ccccc2)n1 1047804 QFBGZRJCAULSPX-UHFFFAOYSA-N 403.435 4.189 0 30 HIAC COC(CNC(=O)c1ccc(-c2ccc(Sc3ccccc3)s2)nc1)OC 15042760 NVCMXIXPZUZJMN-UHFFFAOYSA-N 400.525 4.310 0 30 HIAC O=C(O)c1cnc(C2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)[nH]1 950757538 QZJMQAPRISNIEJ-UHFFFAOYSA-N 417.465 4.236 0 30 HIAC COC(=O)c1cc(NC(=O)Nc2cc(Cl)cc(Cl)c2)ccc1N1CCOCC1 1046214 AMSLYPHUZRXBKI-UHFFFAOYSA-N 424.284 4.261 0 30 HIAC O=C(CSc1n[nH]c(=O)n1-c1ccc(OCc2ccccc2)cc1)c1ccccc1 1324191 SPERBWLDPLYWSM-UHFFFAOYSA-N 417.490 4.115 0 30 HIAC Cc1ccc(C(C)C)c(OCC(=O)OCCN2CCCCC2)c1C(=O)OC(C)C 5765318 MKXWZVYEVYAFOZ-UHFFFAOYSA-N 405.535 4.092 0 30 HIAC CSc1[nH]nc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)c1-c1ccccn1 1041364 QXQWSGOYGBAXNT-UHFFFAOYSA-N 414.434 4.013 0 30 HIAC O=c1[nH]nc(Sc2ncccc2C(F)(F)F)n1-c1ccccc1C(F)(F)F 95626667 GSYWMDNJFSNDRB-UHFFFAOYSA-N 406.311 4.144 0 30 HIAC CCC[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2ON1c1ccc(Cl)c(Cl)c1 143587685 XOGPKSZIPVZNBU-FGTMMUONSA-N 405.281 4.472 0 30 HIAC Cc1ccc(S(=O)(=O)NC(=O)Nc2scc(C)c2C(=O)c2ccccc2)cc1 1027541 BDMTVLWBDMDNRX-UHFFFAOYSA-N 414.508 4.106 0 30 HIAC Cn1nc(C(C)(C)C)cc1C(=O)Nc1c(-c2ccccc2)c(C(F)(F)F)nn1C 1032672 BQYAZRDVWQSSDW-UHFFFAOYSA-N 405.424 4.389 0 30 HIAC O=C(Oc1ccc(Oc2ccccc2)cc1)N1CCC(OC(=O)n2ccnc2)CC1 1044045 MZTUKTYRQWTDBN-UHFFFAOYSA-N 407.426 4.324 0 30 HIAC Cc1c(C(=O)NC2CCN(Cc3ccccc3)CC2)cnn1-c1ccc(Cl)cc1 4324678 FNWBWRHVMKSYAK-UHFFFAOYSA-N 408.933 4.229 0 30 HIAC CCCCCC(=O)Nc1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc1 20224022 ICZZQFNJRCZBEL-UHFFFAOYSA-N 421.467 4.341 0 30 HIAC Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2I)cc1 1040972 WJMLCISGBPWDFU-UHFFFAOYSA-N 407.660 4.054 0 30 HIAC O=C(O)c1ccc2c(n1)CN(C(=O)OCC1c3ccccc3-c3ccccc31)CC2 725240565 ODRQHDXYDCPLJX-UHFFFAOYSA-N 400.434 4.087 0 30 HIAC Cc1nc(-c2ccncc2)nc(NCCNc2ncccc2C(F)(F)F)c1Cl 20458538 XTZLCCSHLFFLBZ-UHFFFAOYSA-N 408.815 4.438 0 30 HIAC CC(C)(C)OC(=O)Nc1cc(CC(=O)[C@H]2CCCN(C(=O)OC(C)(C)C)C2)ccn1 536553476 MWJBNZAWJYXWKZ-INIZCTEOSA-N 419.522 4.187 0 30 HIAC COC(=O)CSc1cc(C(F)(F)F)c(C(=O)Nc2ccc(Cl)cc2)cn1 1042968 HPIZLNGZEJKTBY-UHFFFAOYSA-N 404.797 4.271 0 30 HIAC O=C(c1cnn(-c2ccccc2)c1)c1cc(Br)cc(Br)c1O 95935413 KIZKIVKSJSWHSF-UHFFFAOYSA-N 422.076 4.334 0 30 HIAC Cc1nc(-c2ccccc2)sc1C(=O)C(=CN(C)C)S(=O)(=O)c1ccccc1 6182254 QKYYAZUTXRTFOV-UHFFFAOYSA-N 412.536 4.178 0 30 HIAC COC(=O)[C@@]1(c2ccc(Br)cc2Cl)CCN(C(=O)OC(C)(C)C)C1 642882370 VLIITPXHANWHTA-KRWDZBQOSA-N 418.715 4.154 0 30 HIAC C[S@](=O)(=NS(=O)(=O)c1ccc(-c2ccccn2)s1)c1ccc(Cl)cc1 100218071 OHJZWPYLBMVYLJ-XMMPIXPASA-N 412.945 4.309 0 30 HIAC CC(C)(C)c1cc(C(=O)NCc2cc(F)cc3c2OCOC3)n(Cc2ccccc2)n1 1032466 WQUWJGSZRHXIBN-UHFFFAOYSA-N 423.488 4.165 0 30 HIAC CCOC(=O)Cc1csc(NC(=O)Nc2ccc(OCc3ccccc3)cc2)n1 1033901 MFKVLZKASGKNTD-UHFFFAOYSA-N 411.483 4.472 0 30 HIAC COc1cc2c(cc1Cl)NC[C@@H](C)c1nnc(-c3cncc(Br)c3)n1-2 39123853 RVIARSGMXADAGB-SECBINFHSA-N 420.698 4.283 0 30 HIAC COc1ccc(OCc2nc(CSc3nnc(C(F)(F)F)n3C)cs2)cc1 1047409 UEHAUIPWARUJPJ-UHFFFAOYSA-N 416.450 4.170 0 30 HIAC CS(=O)(=O)CCSc1ncccc1C(=O)Sc1ccc(Cl)cc1Cl 1038733 HQSVVUZNLSRPKQ-UHFFFAOYSA-N 422.380 4.458 0 30 HIAC c1ccc(CN(Cc2ccccc2)c2ncnc3c2nnn3Cc2ccccc2)cc1 4334910 DZDJBDRNNSCYAC-UHFFFAOYSA-N 406.493 4.476 0 30 HIAC O=C(O)C=CC(=O)Nc1ccc(-c2cn3cc(C(F)(F)F)cc(Cl)c3n2)cc1 2265279554 PSOJZBKWJDDEDI-UHFFFAOYSA-N 409.751 4.253 0 30 HIAC Cc1c(C(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)cnn1-c1ccc(F)cc1 1030510 JLECERANBJRVKK-UHFFFAOYSA-N 414.868 4.062 0 30 HIAC Fc1ccc(NC(=S)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1 18180308 YALKVASVLYHMAL-UHFFFAOYSA-N 418.847 4.412 0 30 HIAC O=C(c1ccc(C(F)(F)F)nc1)N1CCC(c2nc(-c3cccs3)no2)CC1 19615582 SPFNYKJCZNMLLG-UHFFFAOYSA-N 408.405 4.232 0 30 HIAC COC(=O)c1sc(C(F)(F)F)c(-c2ccccc2)c1S(=O)(=O)NC(C)(C)C 1039693 IUTYZZXGSSUDQE-UHFFFAOYSA-N 421.462 4.297 0 30 HIAC O=C(CSc1nc(O)nc(-c2ccc(Cl)cc2)n1)Nc1cccc(Cl)c1 5176596 VYNAMHOZGALHLW-UHFFFAOYSA-N 407.282 4.282 0 30 HIAC COc1ccc(OS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)on3)s2)cc1 3045765 FEZRMZVRNAJXEG-UHFFFAOYSA-N 405.375 4.198 0 30 HIAC O=C(O)C[C@H](CC(=O)Nc1ccc(-n2ccc(C(F)(F)F)n2)cc1)c1ccccc1 4325095 GHAINZBBGUFURP-HNNXBMFYSA-N 417.387 4.478 0 30 HIAC COc1ccccc1C1CCN(S(=O)(=O)c2ccccc2Br)CC1 1044015 STHUCTXROHRJGY-UHFFFAOYSA-N 410.333 4.026 0 30 HIAC Oc1c(Br)cc(Br)c(Br)c1Br 2019188 CXPJZISGVIVNEL-UHFFFAOYSA-N 409.697 4.442 0 30 HIAC O=C(N[C@@H](C(=O)O)[C@H]1CCOC2(CCC2)C1)OCC1c2ccccc2-c2ccccc21 227174362 KGDURSJCUICWCO-KSFYIVLOSA-N 421.493 4.328 0 30 HIAC CCCCCC[C@H](C)OC(=O)C[C@@H](C(=O)O[C@@H](C)CCCCCC)S(=O)(=O)O 5512511 DIDMQECWEAWNQA-BZSNNMDCSA-N 422.584 4.437 0 30 HIAC O=C1c2ccccc2C(=O)N1c1cscc1S(=O)(=O)c1ccc(Cl)cc1 1038559 NISYEHXXCMKXOE-UHFFFAOYSA-N 403.868 4.035 0 30 HIAC COc1cccc2c1OC[C@@H](CO)[C@@H]2N(C)C(=O)Nc1ccc(Cl)cc1Cl 6734318 CEJGCPFCYUUFKF-DIFFPNOSSA-N 411.285 4.208 0 30 HIAC O=C(Nc1cccc(C(F)(F)F)c1)N1CCN(c2ncccc2C(F)(F)F)CC1 13469204 ZMCUZFAKUWOYRW-UHFFFAOYSA-N 418.341 4.473 0 30 HIAC COc1cccc(OC)c1-c1cc(C(=O)O)nn1-c1ccnc2cc(Cl)ccc12 114470077 YIYYOCQXJQNBKM-UHFFFAOYSA-N 409.829 4.456 0 30 HIAC OC[C@H](COc1cccnc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1 725712273 QLEZDOVHRUCXNL-RUZDIDTESA-N 410.517 4.403 0 30 HIAC O=C(CN1C(=O)CSc2ccc(C(F)(F)F)cc21)Nc1ccccc1Cl 1039755 QBCCMBUXSJNGBR-UHFFFAOYSA-N 400.809 4.436 0 30 HIAC CC1(C)[C@@H]2OCCC[C@H]2[C@@]1(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 722978254 WXUFFZGZENUAOG-DNRQZRRGSA-N 421.493 4.184 0 30 HIAC COc1cc(I)c(CCn2ccc3c2CCCC3)cc1OC 536555929 MXFDWGRHDMYUAR-UHFFFAOYSA-N 411.283 4.231 0 30 HIAC O=C(CSc1nc(O)nc(-c2ccc(Cl)cc2)n1)Nc1ccc(Cl)cc1 5176597 RJZQDZAKEFJGGI-UHFFFAOYSA-N 407.282 4.282 0 30 HIAC O=C(N[C@H](CCc1ccncc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 95749304 FKBUYAZUIRMSJK-JOCHJYFZSA-N 402.450 4.006 0 30 HIAC COc1cc2cncc(Cc3ccc(N)c(I)c3)c2cc1OC 31430315 LQNDBQLPKNBMHR-UHFFFAOYSA-N 420.250 4.030 0 30 HIAC Cc1ccc([S@](C)(=O)=NC(=O)c2cnc3c(c(C)nn3C)c2SC(C)C)cc1 100216964 OMWOUIZTHKJPPJ-NDEPHWFRSA-N 416.572 4.383 0 30 HIAC O=C(C=Cc1ccccc1)n1ccc(-c2nn(-c3ccc(Cl)cc3)ccc2=O)n1 2265279032 BENGBADHOZINNG-UHFFFAOYSA-N 402.841 4.103 0 30 HIAC N#CC(=Cc1ccc(F)cc1)c1nc(CCN2C(=O)c3ccccc3C2=O)cs1 6927974 BBYQLBMGAHOFIY-UHFFFAOYSA-N 403.438 4.185 0 30 HIAC O=C(N[C@H](C(=O)O)[C@H]1CCOC2(CCC2)C1)OCC1c2ccccc2-c2ccccc21 227174354 KGDURSJCUICWCO-AOMKIAJQSA-N 421.493 4.328 0 30 HIAC O=C1CC2(CCCCC2)CC(=O)N1c1ccc(I)cc1F 4381369 BMCWFLLLOUZYTR-UHFFFAOYSA-N 401.219 4.034 0 30 HIAC COC(=O)c1nn(-c2ccccc2)c(Cl)c1C=NOC(=O)c1cccc(Cl)c1 254493432 AQCDLLADVUXMDW-UHFFFAOYSA-N 418.236 4.157 0 30 HIAC CC(C)(C)OC(=O)Nc1cc(CC(=O)[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)ccn1 536553479 MWJBNZAWJYXWKZ-MRXNPFEDSA-N 419.522 4.187 0 30 HIAC O=S(=O)(c1ccc(C(F)(F)F)cc1)n1nccc1-c1cc(-c2ccccc2)no1 1031734 YSODBGVVHNZWJP-UHFFFAOYSA-N 419.384 4.461 0 30 HIAC COc1ccc(OCCNC(=O)c2c(C)noc2-c2c(F)cccc2Cl)cc1 4394987 KXYRXSOAYIOIQH-UHFFFAOYSA-N 404.825 4.260 0 30 HIAC COc1cccc(C(=O)NC2C[C@@H]3CCC[C@H](C2)N3Cc2ccc(F)cc2)c1OC 6485064 VGOAURMKLDUSEO-IHWFROFDSA-N 412.505 4.158 0 30 HIAC CC(C)(C)OC(=O)N1CCC([C@H]2C[C@@H](O)c3ccc(Br)cc3O2)CC1 605706499 VMPZEVIZYSTVGO-HZPDHXFCSA-N 412.324 4.281 0 30 HIAC NC(=O)N1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1 5422070 PURWGRLHMWOIRC-UHFFFAOYSA-N 402.951 4.029 0 30 HIAC Cc1c(C(=O)O)cn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12 90558592 FQERVQREBAPWHR-UHFFFAOYSA-N 416.416 4.017 0 30 HIAC COc1ccc(OC)c(S(=O)(=O)Nc2cccnc2Sc2ccc(C)cc2)c1 1043470 FYKDOZGUVPDMHV-UHFFFAOYSA-N 416.524 4.359 0 30 HIAC O=C(NCC12CC(C(=O)O)(C1)C1(CCC1)O2)OCC1c2ccccc2-c2ccccc21 1536221445 HYYOBVSCPICCOP-UHFFFAOYSA-N 419.477 4.082 0 30 HIAC CCCc1cnc(N2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)nc1 1048461 BULDNZJZSHRPDX-UHFFFAOYSA-N 416.554 4.427 0 30 HIAC CCN(CC)c1ccc(/C=C2\C(=O)N(c3cccc(Cl)c3)C(=S)N=C2O)o1 39127372 LLAISCLENCTRDO-PTNGSMBKSA-N 403.891 4.451 0 30 HIAC O=C(CN1C[C@H]2CC[C@H](Cc3ccccc3Cl)[C@H]2C1)Nc1ccc2n[nH]cc2c1 536558921 PHVJZDOUNITZLG-WRWLIDTKSA-N 408.933 4.356 0 30 HIAC CC1([C@@H]2CC[C@@H]3[C@@H]4CC=C5CC6(CC[C@]5(C)[C@H]4C(=O)C[C@@]32C)OCCO6)OCCO1 2265351403 HJMFHIVOPXIFAG-VNKRGGKPSA-N 416.558 4.251 0 30 HIAC CCN(CC)CCSCC(=O)Nc1c(-c2ccccc2)oc2ccccc2c1=O 3126977 JFONCCGSMVXRRU-UHFFFAOYSA-N 410.539 4.474 0 30 HIAC CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2cccc(SC)c2)cc1 1048061 WRGODWJTLXKTFO-UHFFFAOYSA-N 406.573 4.472 0 30 HIAC C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C[C@@H](Br)C21OCCO1 96334367 DKXAAPZYBUXMIL-FLIUJYPFSA-N 411.380 4.427 0 30 HIAC FC(F)(F)c1cnc(N2CCN(Cc3c[nH]nc3-c3ccccc3)CC2)c(Cl)c1 19835049 TYVHHKIUJGDAPV-UHFFFAOYSA-N 421.854 4.466 0 30 HIAC COc1cccc(OC)c1OCCNC[C@H]1Oc2ccccc2O[C@@H]1c1ccccc1 3785292 UVEKKXRFQCNLQE-DNQXCXABSA-N 421.493 4.254 0 30 HIAC in-vitro COc1cc(NC(=O)C[C@@H](CC(=O)O)c2ccc(C(F)(F)F)cc2)cc(OC)c1 4371611 VBBMWXBSHDCFLE-ZDUSSCGKSA-N 411.376 4.310 0 30 HIAC C[S@](=O)(=NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1ccc(Cl)cc1 20442874 PHKHATZUFMALFA-XMMPIXPASA-N 413.826 4.084 0 30 HIAC O=C(c1ccc(F)cc1)N1CCCn2c(SCc3ccccc3Cl)nnc21 1036102 RFCPHMILWRGXPM-UHFFFAOYSA-N 402.882 4.413 0 30 HIAC O=C(Nc1ccc(OC(F)F)cc1)NC1CCN(C(=O)OCc2ccccc2)CC1 4334699 IOFYNESAFPPVEV-UHFFFAOYSA-N 419.428 4.211 0 30 HIAC COC(=O)c1cc(OCc2ccccc2)cc(Oc2ccc(S(C)(=O)=O)cc2)c1 40435090 SWKWYHIDRFJNOI-UHFFFAOYSA-N 412.463 4.248 0 30 HIAC OCCN1CCN([C@@H]2C[C@@H](c3ccc(F)cc3)c3ccc(C(F)(F)F)cc32)CC1 22463345 JSBWGXQXCRYYTG-PZJWPPBQSA-N 408.439 4.031 0 30 HIAC in-man Cc1c(Cc2ccc(Cl)c(Cl)c2)c(=O)oc2cc(OS(C)(=O)=O)ccc12 2147566 ZNHWJEJCQFQNIK-UHFFFAOYSA-N 413.278 4.337 0 30 HIAC CCOC(=O)c1ccc(Nc2nc(N)c(C(=O)c3c(F)cccc3F)s2)cc1 142075958 AGMSIUSARWHWKP-UHFFFAOYSA-N 403.410 4.155 0 30 HIAC Cc1nc(-c2ccncc2)nc(NCCNc2ccc(C(F)(F)F)cn2)c1Cl 20458544 OAXUSNYDMNDBCK-UHFFFAOYSA-N 408.815 4.438 0 30 HIAC Cn1nc(C(F)(F)F)cc1-c1ccc(C(=O)N=[S@@](C)(=O)c2ccccc2)s1 13466120 DFNYFZOYJNWSEW-MHZLTWQESA-N 413.446 4.465 0 30 HIAC O=C(NC(=O)c1ccccc1N1CCCCC1)Nc1ccc(Br)cc1 1037927 XXLDKULAWNGGDY-UHFFFAOYSA-N 402.292 4.401 0 30 HIAC O=C(O)CN(Cc1ccccc1)C1=NC(=O)C(=Cc2cccc3ccccc23)S1 1395382 VUINERZVJVKNBC-UHFFFAOYSA-N 402.475 4.397 0 30 HIAC FC(F)(F)c1cnc(N2CCCN(C(=S)Nc3cccnc3)CC2)c(Cl)c1 20405913 BGWMAYIIVOUMFY-UHFFFAOYSA-N 415.872 4.058 0 30 HIAC CC(C)CC(=O)ON=C1C(=O)N(Cc2ccc(Cl)cc2)c2ccc([N+](=O)[O-])cc21 254497462 IOYFMRKLUNOGKT-UHFFFAOYSA-N 415.833 4.088 0 30 HIAC O=C(O)c1ccn(C2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)n1 536954341 KUNOPFHLIBIAHW-UHFFFAOYSA-N 417.465 4.167 0 30 HIAC O=C1OC(=CN=c2nc(SCc3c(Cl)cccc3Cl)[nH][nH]2)c2ccccc21 2265279415 WLYNOLOPFCOHQL-UHFFFAOYSA-N 419.293 4.407 0 30 HIAC CCc1cccc(C)c1NC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1 1027677 CTFXQQNKJSWVKU-UHFFFAOYSA-N 414.487 4.299 0 30 HIAC Cn1cc(Cl)c([C@H]2NN=C(SCC(=O)Nc3ccc(C(C)(C)C)cc3)S2)n1 3137743 MHQWDSMCNKSIRV-INIZCTEOSA-N 423.995 4.349 0 30 HIAC CCOC(=O)c1sc(/[S@@](C)=N/S(=O)(=O)c2ccccc2)c2c1CCC=C2 1038705 ALSBWUWTLIDAHZ-VWLOTQADSA-N 409.554 4.064 0 30 HIAC O=C(NC(=O)c1c(F)cccc1Cl)Nc1cc(F)c(Br)cc1F 3134054 RDQHQBUHUVGHEI-UHFFFAOYSA-N 407.573 4.482 0 30 HIAC CCN(CC)CCN1CCCC[C@H]1[C@H]1COC(c2ccccc2)(c2ccccc2)O1 604971332 FOMSIUQSYGFRSZ-LOSJGSFVSA-N 408.586 4.499 0 30 HIAC CC(C)COC(=O)c1cccc(-n2ncc3cc(I)ccc32)c1 116110561 KAYVHNAAGVFNTE-UHFFFAOYSA-N 420.250 4.443 0 30 HIAC CN(C(=O)C(c1ccccc1)c1ccccc1)[C@H](CN1CC[C@@H](O)C1)c1ccccc1 598802 JHLHNYVMZCADTC-JWQCQUIFSA-N 414.549 4.085 0 30 HIAC CCOC(=O)NC(Nc1nnc(-c2ccccc2)s1)(C(F)(F)F)C(F)(F)F 3183407 FJCCBIBCGUHSAD-UHFFFAOYSA-N 414.331 4.184 0 30 HIAC O=C(c1ccc(F)cc1Cl)N1CCN(c2nc(-c3cccs3)ns2)CC1 1035972 CDSIJOLCYMYSHK-UHFFFAOYSA-N 408.911 4.022 0 30 HIAC COC(=O)c1cc(/C=C/C(=O)N(C(=O)NC2CCCCC2)C2CCCCC2)cn1C 4390669 AOCPDAVZGWGWKW-BUHFOSPRSA-N 415.534 4.029 0 30 HIAC Cc1c(S(=O)(=O)Nc2ccc(S(C)(=O)=O)cc2)sc2ccc(Cl)cc12 1040626 JEBYHNNNWXALDA-UHFFFAOYSA-N 415.945 4.067 0 30 HIAC CCn1c(-c2ccc(OC)c(OC)c2)c/c(=N\c2c(C)cc(C)cc2C)n(C)c1=O 13883218 OYGHXRNCHYRYRR-YYDJUVGSSA-N 407.514 4.049 0 30 HIAC CCN(CC)S(=O)(=O)c1ccc(-c2cc(C(=O)OC)sc2C(F)(F)F)cc1 1033549 QLHSCGSIDSZSPX-UHFFFAOYSA-N 421.462 4.251 0 30 HIAC O=C(NCCc1cccs1)N1CCN(C2c3ccccc3-c3ccccc32)CC1 19880235 LABRXLDHXWQFPJ-UHFFFAOYSA-N 403.551 4.388 0 30 HIAC O=C(N[C@@H](CCc1ccncc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 2385547 FKBUYAZUIRMSJK-QFIPXVFZSA-N 402.450 4.006 0 30 HIAC in-vitro CC(C)(C)OC(=O)N1CCCN(C(=S)Nc2cccc(C(F)(F)F)c2)CC1 1023521 BOCINHNXOMJRPR-UHFFFAOYSA-N 403.470 4.345 0 30 HIAC O=S(=O)(Nc1ncccc1OCc1cc(F)cc(F)c1)c1ccc(F)c(F)c1 1043461 PFHSDEAMAZOUGG-UHFFFAOYSA-N 412.364 4.018 0 30 HIAC CCOC(=O)c1sc([S@@](C)=NS(=O)(=O)c2ccc(C)cc2)c2c1CCC=C2 6160015 AXQQXQGUIJZYEZ-SANMLTNESA-N 423.581 4.372 0 30 HIAC CCOC(=O)CCCSC[C@](O)(Cn1ccnc1)c1ccc(Cl)cc1Cl 33891020 AUBUPDBGJDBWTK-GOSISDBHSA-N 417.358 4.154 0 30 HIAC COc1ccc(CN(Cc2cc(OC)c(OC)c(OC)c2)C(=O)C(C)(C)C)cc1 4390382 LWXJXUJNFZTBFX-UHFFFAOYSA-N 401.503 4.296 0 30 HIAC O=C(CS(=O)(=O)Cc1ccc(Cl)c(Cl)c1)Nc1ccc(F)c(Cl)c1 1037962 WFFAXOPQSIMHFG-UHFFFAOYSA-N 410.681 4.339 0 30 HIAC COc1ccc(Cl)cc1NC(=O)N1CCN(c2ncccc2C(F)(F)F)CC1 19924667 PNEWYJAVBOHPBV-UHFFFAOYSA-N 414.815 4.117 0 30 HIAC COC(=O)c1c(OC)cc2c(c1C)Oc1c(Cl)c(O)c(Cl)c(C)c1C(=O)O2 3978443 RPHAAJGBADUATP-UHFFFAOYSA-N 413.209 4.436 0 30 HIAC biogenic,in-vitro O=C1C[C@@H]2c3ccccc3CCN2C(=O)[C@@H]1C=NOCc1ccc(Cl)cc1Cl 254572212 MOVLVBZQGVQSQG-IEBWSBKVSA-N 417.292 4.211 0 30 HIAC O=C1C[C@H]2c3ccccc3CCN2C(=O)[C@@H]1C=NOCc1ccc(Cl)cc1Cl 254572215 MOVLVBZQGVQSQG-MJGOQNOKSA-N 417.292 4.211 0 30 HIAC Cn1c(CNC(=O)OC(C)(C)C)nnc1SCc1c(Cl)cccc1Cl 1040271 WSQJYTZKZKRLBS-UHFFFAOYSA-N 403.335 4.439 0 30 HIAC COc1ccc(-c2coc3cc(OS(=O)(=O)c4ccccc4)ccc3c2=O)cc1 4343920 KRSLZVRYAZIZIV-UHFFFAOYSA-N 408.431 4.236 0 30 HIAC CC1([C@@H]2CC[C@@H]3[C@@H]4CC=C5CC6(CC[C@]5(C)[C@@H]4C(=O)C[C@]32C)OCCO6)OCCO1 2265351402 HJMFHIVOPXIFAG-VGBCXKBCSA-N 416.558 4.251 0 30 HIAC CCCCc1c(C)c(C)c(C)c(C)c1OCC(OCC)(OCC)S(=O)(=O)O 299754668 FYKDAHPWTSPDLM-UHFFFAOYSA-N 402.553 4.256 0 30 HIAC CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N)cc3)C[C@@]21C 44963157 CJDRTMOCVGHUEO-RXDLHWJPSA-N 405.538 4.488 0 30 HIAC in-vitro Cc1cc(NC(=O)Nc2scc(S(=O)(=O)c3ccc(Cl)cc3)c2C)on1 1037558 ZKAGHIFMTVPFBZ-UHFFFAOYSA-N 411.892 4.483 0 30 HIAC CCOC(=O)[C@](NC(=O)c1cccc(Cl)c1)(Nc1ccccc1C)C(F)(F)F 3138668 PPVLRCNOHGOQTE-GOSISDBHSA-N 414.811 4.312 0 30 HIAC O=S(=O)(NCc1ccc(-c2cccs2)cc1)c1ccc2c(c1)OCCCO2 1034872 IWFRIEYWYJXUHX-UHFFFAOYSA-N 401.509 4.055 0 30 HIAC O=C(Nc1ccc(F)c([C@H](O)[C@@H]2C=Nc3cnncc32)c1F)OCc1ccccc1 100136872 LDPIXXMAEDHDCM-JLTOFOAXSA-N 410.380 4.037 0 30 HIAC O=C1C[C@H]2c3ccccc3CCN2C(=O)[C@H]1C=NOCc1ccc(Cl)cc1Cl 254572210 MOVLVBZQGVQSQG-HKUYNNGSSA-N 417.292 4.211 0 30 HIAC CC(=O)Nc1ccc(S(=O)(=O)Oc2ccccc2N2CCCCC2)cc1Cl 4307717 FVMAKHCHGBGXNP-UHFFFAOYSA-N 408.907 4.056 0 30 HIAC COC(=O)c1sccc1NS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl 1026212 SATSHSFULOVUQK-UHFFFAOYSA-N 400.692 4.296 0 30 HIAC O=c1[nH]nc(Sc2ccc(C(F)(F)F)cn2)n1-c1ccccc1C(F)(F)F 95626669 YXJNEYQNXLIWKC-UHFFFAOYSA-N 406.311 4.144 0 30 HIAC COC(Cn1c(SCC(=O)c2ccccc2)nnc1-c1ccc(Cl)cc1)OC 1031622 QERNFPLEXCVTFH-UHFFFAOYSA-N 417.918 4.192 0 30 HIAC O=[N+]([O-])c1cc(Cl)c(O)c(/N=N/c2ccc3c(S(=O)(=O)O)cccc3c2O)c1 38160994 PLPTZWWIXGTJFI-VHEBQXMUSA-N 423.790 4.475 0 30 HIAC O=C(NN=Cc1ccccc1)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 3111074 QBRBMHMCPYSTAM-UHFFFAOYSA-N 410.827 4.121 0 30 HIAC COc1ccccc1C1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1 1043339 KAXOBXPPINWSNX-UHFFFAOYSA-N 415.433 4.162 0 30 HIAC CCCc1c(Cc2c(F)cccc2Cl)c(=O)oc2cc(OS(C)(=O)=O)ccc12 8648135 SINVIHSZPXTAJF-UHFFFAOYSA-N 424.877 4.467 0 30 HIAC CC(C)=CCc1c2c(c(O)c3c1O[C@H](c1ccc(O)cc1)[C@@H](O)C3=O)CCC(C)(C)O2 223545923 YWDRSYDPDVDUKV-FCHUYYIVSA-N 424.493 4.387 0 30 HIAC CCOC(=O)CCCSC[C@@](O)(Cn1ccnc1)c1ccc(Cl)cc1Cl 33891018 AUBUPDBGJDBWTK-SFHVURJKSA-N 417.358 4.154 0 30 HIAC Cc1nc2c(Br)cc(Br)cc2c(=O)n1Cc1cccs1 1036360 MHLKERPYZXEPDY-UHFFFAOYSA-N 414.122 4.340 0 30 HIAC C[C@H](C(=O)N(C)C1CCCCC1)C1(O)CCN(CCc2ccccc2Cl)CC1 4214155 JRLWHJKUNYBJRC-GOSISDBHSA-N 406.998 4.137 0 30 HIAC in-man O=C(CN1C[C@H]2CC[C@@H](Cc3ccccc3Cl)[C@H]2C1)Nc1ccc2c[nH]nc2c1 725712451 YIHMWGMWDCRYKK-QKYXUNIQSA-N 408.933 4.356 0 30 HIAC CCOC(=O)[C@@H](C)N(c1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(C)cc1 82170010 XEFDGZKVRJRYJK-CQSZACIVSA-N 415.433 4.161 0 30 HIAC CCOC(=O)[C@@](NC(=O)c1cccc(Cl)c1)(Nc1ccccc1)C(F)(F)F 3138071 QJYVQIWKTGJZNT-KRWDZBQOSA-N 400.784 4.004 0 30 HIAC O=C(Nc1cc(F)ccc1F)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 1030470 OXXACKLMUXKUEJ-UHFFFAOYSA-N 401.335 4.464 0 30 HIAC C[C@]12CC[C@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C[C@@H](Br)C21OCCO1 96334370 DKXAAPZYBUXMIL-HSXTZPDUSA-N 411.380 4.427 0 30 HIAC O=S(=O)(Oc1ccc(Cl)cc1)c1cc(S(=O)(=O)c2ccccc2)cs1 2153042 OKORFUFNBZPCNX-UHFFFAOYSA-N 414.913 4.002 0 30 HIAC O=C(CSc1ccc(Cl)cc1)N1CCN(c2ncccc2C(F)(F)F)CC1 19924647 SAAFNTMFOCOLIO-UHFFFAOYSA-N 415.868 4.195 0 30 HIAC Cc1ccc(-c2ncccn2)c(C(=O)N2C[C@H](COc3ccc(F)cn3)CC[C@@H]2C)c1 116919861 NPFDWHQSDBWQLH-ZWKOTPCHSA-N 420.488 4.306 0 30 HIAC CCCc1cnc(N2CCN(C(=O)c3sc4ccccc4c3Cl)CC2)nc1 1032976 TXZMXXSWFRHTIF-UHFFFAOYSA-N 400.935 4.260 0 30 HIAC Cc1cc2ncc(-c3ccnc(SCC(=O)c4ccc(Cl)cc4)n3)c(C)n2n1 1038396 SCVHFNGKMUJAQY-UHFFFAOYSA-N 409.902 4.432 0 30 HIAC COc1cccc2c(=O)n(C)c(-c3ccc(OC4CCN(C5CCC5)CC4)cc3)nc12 39124353 MUZZBBKURZZINE-UHFFFAOYSA-N 419.525 4.005 0 30 HIAC O=C(O)[C@@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@H]1c1ccncc1 757185204 BDNWQIMUZGBLAS-FCHUYYIVSA-N 414.461 4.131 0 30 HIAC O=C(OCCSCCS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1Cl 2151328 VNRCUHJLXQVNSG-UHFFFAOYSA-N 419.351 4.357 0 30 HIAC O=C(O)[C@@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)CCC12CCOCC2 1535645319 VMKDUADCIACXGW-QFIPXVFZSA-N 421.493 4.139 0 30 HIAC CCOC(=O)c1c(NC(=S)Nc2ccccc2)sc2c1[C@H](C(=O)OCC)CC2 1035718 VGDRBGDRLFGNEF-CYBMUJFWSA-N 418.540 4.327 0 30 HIAC COc1nccc(C(F)(F)F)c1C(=O)NC(=O)Nc1c(Cl)cccc1Cl 1043006 MIOVLBTVJCRACT-UHFFFAOYSA-N 408.163 4.378 0 30 HIAC O=C(NC1CCN(CC(=O)N(c2ccccc2)C2CCCCC2)CC1)c1ccccc1 4321663 XFGDFQQTODYAMQ-UHFFFAOYSA-N 419.569 4.247 0 30 HIAC CC1([C@@H]2CC[C@@H]3[C@@H]4CC=C5CC6(CC[C@]5(C)[C@@H]4C(=O)C[C@@]32C)OCCO6)OCCO1 2265351400 HJMFHIVOPXIFAG-GXXJFWRLSA-N 416.558 4.251 0 30 HIAC CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OC(C)(C)C 96028587 BGOHUONBRPEIPD-CJNGLKHVSA-N 414.340 4.474 0 30 HIAC O=C(O)C[C@@H](CC(=O)Nc1ccc(-n2ccc(C(F)(F)F)n2)cc1)c1ccccc1 1032819 GHAINZBBGUFURP-OAHLLOKOSA-N 417.387 4.478 0 30 HIAC CCn1nc(C)c(Br)c1-c1nc(-c2ccc(C(F)(F)F)cn2)no1 1047065 HJXNNHMLFGUUMH-UHFFFAOYSA-N 402.174 4.105 0 30 HIAC O=C(c1nnc(-c2ccccc2)o1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20432000 LKYCGZFZXHQEQN-UHFFFAOYSA-N 424.504 4.284 0 30 HIAC C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C 5763283 ZIVKBPVUJZDVBI-ZVPCKFNKSA-N 400.581 4.214 0 30 HIAC CCc1nc2ccccc2nc1N1CCN(C(=O)c2cc(Cl)cc(Cl)c2)CC1 1027833 VSZOXTFGKVJOAH-UHFFFAOYSA-N 415.324 4.461 0 30 HIAC O=S(=O)(NCc1csc(-c2cccs2)n1)c1cccc(C(F)(F)F)c1 1034800 FVLPDXODYOPOQZ-UHFFFAOYSA-N 404.460 4.369 0 30 HIAC O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCCN(CCc2ccccc2)CC1 4324612 YBERAEMRXSFROV-UHFFFAOYSA-N 407.436 4.368 0 30 HIAC COc1c(Cl)cc(Cl)c(OC)c1C(=O)NC(=O)Nc1c(F)cccc1F 1031334 XVOHXKHZQTYXPQ-UHFFFAOYSA-N 405.184 4.251 0 30 HIAC O=S(=O)(c1ccc(Cl)cc1)N1OC[C@H]2COc3ccc4ccccc4c3[C@H]21 6476676 CPGIAKZANFTLOU-VLIAUNLRSA-N 401.871 4.179 0 30 HIAC Cc1c(/N=N/c2ccn(-c3ccc(Cl)c(Cl)c3)n2)c(O)n(C)c(=O)c1C#N 238790462 XDYYKUOBCJVOBV-QURGRASLSA-N 403.229 4.179 0 30 HIAC CCOC(=O)c1sc([S@](C)=NS(=O)(=O)c2ccc(C)cc2)c2c1CCC=C2 6159999 AXQQXQGUIJZYEZ-AREMUKBSSA-N 423.581 4.372 0 30 HIAC COc1cc([C@H]2c3ccc(O)cc3[C@H](O)CN2Cc2ccccc2)cc(OC)c1OC 31274319 SMHHHCKXPZAQOM-QPPBQGQZSA-N 421.493 4.057 0 30 HIAC CC(C)(C)c1ccc(C2=NNC(SCC(=O)c3ccc(Cl)cc3)=NN2)cc1 4333033 NIIGNEJYVFYXFM-UHFFFAOYSA-N 400.935 4.379 0 30 HIAC N[C@@H](CC[C@@H](C(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1)C(=O)O 66349284 YHBRUGGVNXQMKE-KOSHJBKYSA-N 415.489 4.318 0 30 HIAC CCOC(=O)N1CCc2c(sc3[nH]c(=S)n(-c4ccc(Cl)cc4)c(=O)c23)C1 1036201 NKLLYRUSOMMDFK-UHFFFAOYSA-N 421.931 4.278 0 30 HIAC COc1ccccc1C1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 1043325 HLIORXDDMMXWAP-UHFFFAOYSA-N 410.333 4.026 0 30 HIAC COc1ccc(Br)c(OC)c1C(=O)NC(=O)Nc1c(C)cc(C)cc1C 1031260 PPWVNEXKEIGUKT-UHFFFAOYSA-N 421.291 4.353 0 30 HIAC O=c1c2ccccc2nc(-c2ccccc2)n1OCc1cc(Cl)cc2c1OCOC2 1040785 JKPQFYVNXZXSHH-UHFFFAOYSA-N 420.852 4.212 0 30 HIAC O=C(OCC1c2ccccc2-c2ccccc21)N1CC[C@](C(=O)O)(C(F)(F)F)C1 111190595 XTFHJHPZSXAUBS-FQEVSTJZSA-N 405.372 4.275 0 30 HIAC CCOC(=O)N(C)C(=O)COC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1 223476062 CABIMWKLOWFBLM-UHFFFAOYSA-N 424.375 4.221 0 30 HIAC CC(=O)O[C@H]1CC=C(C)[C@H]2CC3=C(C)C(=O)O[C@H]3/C=C(/C)CC[C@H](OC(C)=O)[C@@]12C 223769107 ZJOXMWJKQWLNFX-BLBWSVCQSA-N 416.514 4.194 0 30 HIAC CC(C)n1cc(-c2noc(-c3ccccc3Cl)n2)c(=O)n(Cc2ccccc2)c1=O 1039307 WISJCQZBOBTHNC-UHFFFAOYSA-N 422.872 4.010 0 30 HIAC O[C@@H](Cc1ccc(I)cc1)CN1CCC(c2ccccc2)CC1 6096077 IQKJPYWYZLQJGX-FQEVSTJZSA-N 421.322 4.074 0 30 HIAC CCN(CC)CCN(C)[C@H](COc1ccccc1)C(=O)Nc1c(C)cccc1Cl 604934867 CVJOYOUZLOUOHM-OAQYLSRUSA-N 417.981 4.308 0 30 HIAC CCOC(=O)COc1ccc2c(C)c(Cc3c(F)cccc3Cl)c(=O)oc2c1 1044836 DDGSCLAXVUXYBQ-UHFFFAOYSA-N 404.821 4.427 0 30 HIAC CC(C)(C)OC(=O)N1CCCN(C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1 1035274 FVKFVTIGYNLYQM-UHFFFAOYSA-N 403.401 4.060 0 30 HIAC Cc1nc(C(F)(F)F)ccc1C(=O)N1CCN(Cc2c(F)cccc2Cl)CC1 20406030 MUMIXLDOLUXTAU-UHFFFAOYSA-N 415.818 4.159 0 30 HIAC O=C(O)[C@H]1c2ccccc2OCCN1C(=O)OCC1c2ccccc2-c2ccccc21 675057460 CEHUCCYIRRWCPO-HSZRJFAPSA-N 415.445 4.456 0 30 HIAC COc1ccccc1N1CC(C)(C)C(=O)N(C(=O)c2c(F)cccc2Cl)C1=S 1025024 FPTXKTWXBBCTEG-UHFFFAOYSA-N 420.893 4.288 0 30 HIAC O=C(CC(C(=O)N1CCc2ccccc21)C(=O)N1CCc2ccccc21)c1ccccc1 1035688 CMIPVPSKQUIPCU-UHFFFAOYSA-N 424.500 4.054 0 30 HIAC COc1ccc(CCNC(=O)[C@@H](Sc2ccccc2N)c2ccccc2)cc1OC 1042456 GWUVYBVTNBYSNX-QHCPKHFHSA-N 422.550 4.478 0 30 HIAC COC[C@H](c1ccc(C(F)(F)F)cc1)N1CCN(C(=O)OC(C)(C)C)C[C@H]1C 55161995 JOBAOQKTQRZNNY-RHSMWYFYSA-N 402.457 4.334 0 30 HIAC Cc1ccc(C)n1-c1nn(S(=O)(=O)c2cccc3cccnc23)c2cccc(F)c12 1029120 WGJKWEIOYXFSSO-UHFFFAOYSA-N 420.469 4.368 0 30 HIAC CCOC(=O)C(=Cc1cc2ccc(Br)cc2nc1Cl)C(=O)OCC 32099788 CXSUHLPHDYAWSE-UHFFFAOYSA-N 412.667 4.160 0 30 HIAC O=C(O)C[C@@H](CC(=O)NCCc1c[nH]c2ccccc12)c1ccc(C(F)(F)F)cc1 4371681 NZCRRRKXHSYHGX-MRXNPFEDSA-N 418.415 4.494 0 30 HIAC O=C(O)C[C@@H]1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1(F)F 1536220105 LHTCTLSMRONEFI-AWEZNQCLSA-N 401.409 4.367 0 30 HIAC Fc1ccc(NC(=S)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c(F)c1 13656600 AGZFUQYIGOLWBU-UHFFFAOYSA-N 416.419 4.288 0 30 HIAC O=C(O)CCN(Cc1ccccn1)C(=O)OCC1c2ccccc2-c2ccccc21 309577015 MXWWBBGFXCCAJX-UHFFFAOYSA-N 402.450 4.307 0 30 HIAC CN1[C@@H]2CCC(C)(C)[C@H]1C[C@H](OC(=O)C(O)(c1cccs1)c1cccs1)C2 4216809 AMHPTVWBZSYFSS-BZUAXINKSA-N 405.585 4.240 0 30 HIAC in-man O=S(=O)(NCc1csc(-c2cccs2)n1)c1ccc(-c2ccno2)s1 12368816 VWTYBXDVGQLOIY-UHFFFAOYSA-N 409.539 4.067 0 30 HIAC C[C@@H]1CN(CCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)C[C@@H](C)O1 20421390 CBAALCSGEDVLKC-HZPDHXFCSA-N 400.906 4.009 0 30 HIAC C[C@H](Nc1nc(N[C@@H](C)C(F)(F)F)nc(-c2cccc(Cl)n2)n1)C(F)(F)F 820882774 QCZAWDGAVJMPTA-BQBZGAKWSA-N 414.741 4.312 0 30 HIAC Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1sc2ccccc2c1Cl 4325165 LCJPHEXFDVJVCH-UHFFFAOYSA-N 408.932 4.366 0 30 HIAC CCOC(=O)C(=CNc1cccnc1Oc1ccc(C)c2c1CCC2)C(=O)OCC 2146182 UDJWYIAFYUDODF-UHFFFAOYSA-N 410.470 4.093 0 30 HIAC COC(=O)c1c(C)oc(C)c1S(=O)(=O)NCc1csc2ccc(Cl)cc12 1029730 BWQUPJFUYWIYHY-UHFFFAOYSA-N 413.904 4.030 0 30 HIAC COC(=O)c1sccc1Oc1ccc(C(F)(F)F)cc1N1C(=O)C=C(C)C1=O 1027067 PDGUUQDDEGMNCN-UHFFFAOYSA-N 411.357 4.165 0 30 HIAC COc1ccc(CCNC(=O)c2ccccc2-c2ccccc2C(=O)O)cc1OC 1048100 VCAOVDQWJBCIPN-UHFFFAOYSA-N 405.450 4.042 0 30 HIAC O=C(N[C@H]1CC[C@H](Oc2ccc(C(=O)O)cc2)CC1)N[C@]12CC3C[C@@H](C[C@@H](C3)C1)C2 2265364093 KNBWKJBQDAQARU-OTBFDCPRSA-N 412.530 4.343 0 30 HIAC Cc1nc2scc(C)n2c(=O)c1CCN1CCC(c2c[nH]c3ccccc23)CC1 34594403 SZNOIYDSLZNPKL-UHFFFAOYSA-N 406.555 4.276 0 30 HIAC O=C(CSCCS(=O)(=O)c1ccc(Cl)cc1)Nc1ccccc1Cl 3083013 ZDTQMRVLPKAGIQ-UHFFFAOYSA-N 404.340 4.139 0 30 HIAC O=C(CCN(Cc1ccco1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccccc1 1040063 MMUVYVQRRMHNNS-UHFFFAOYSA-N 418.902 4.153 0 30 HIAC CC(C)CCCCCOC(=O)C[C@H](C(=O)OCCCCCC(C)C)S(=O)(=O)O 34098985 VJWGHGJYLCJIEK-GOSISDBHSA-N 422.584 4.152 0 30 HIAC O=C(N[C@@H](CCc1ccccn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 95749301 VHWPDXWRLJJBHA-QFIPXVFZSA-N 402.450 4.006 0 30 HIAC O=C(O)c1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 13264898 GHCRIIZVQKFNLE-UHFFFAOYSA-N 413.295 4.223 0 30 HIAC Cn1c(CNC(=O)OC(C)(C)C)nnc1SCc1ccc(OC(F)(F)F)cc1 1040270 WBSSOLDEIBUVJG-UHFFFAOYSA-N 418.441 4.031 0 30 HIAC CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3c(CO)ccnc32)CC1 6709754 BCKYTUFUNAGTDV-UHFFFAOYSA-N 412.917 4.380 0 30 HIAC in-vitro CCN(CC)CCN(C(=O)c1cc(OC)c(OC)c(OC)c1)c1ccccc1C 1853476 IBQAYSZDRZOQBL-UHFFFAOYSA-N 400.519 4.009 0 30 HIAC Cc1onc(-c2ccccc2)c1C(=O)N1CCN(c2ncccc2C(F)(F)F)CC1 19924649 KYKLNWFIOHHGKO-UHFFFAOYSA-N 416.403 4.026 0 30 HIAC CN1CCC[C@H]1COC(=O)C(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1 4212143 JAXUFJQVMKFWNB-INIZCTEOSA-N 410.297 4.415 0 30 HIAC in-man Cc1nn(C)c2ncc(C(=O)N=[S@@](C)(=O)c3ccccc3)c(SC(C)C)c12 13466314 WJXLOBRYRQLFCS-MHZLTWQESA-N 402.545 4.074 0 30 HIAC O=S(=O)(Nc1ccccc1SCc1ccc2nonc2c1)c1cccs1 1039237 CFELEUFFEFNMGP-UHFFFAOYSA-N 403.510 4.377 0 30 HIAC O=C(O)CCCC(=O)Nc1ccccc1SCc1noc(-c2cccs2)n1 4390598 PBRXCNNXGDAABY-UHFFFAOYSA-N 403.485 4.284 0 30 HIAC CCC[C@@H]1[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2ON1c1ccc(Cl)c(Cl)c1 102924717 XOGPKSZIPVZNBU-KZNAEPCWSA-N 405.281 4.472 0 30 HIAC CCN(CC)CCN(C)[C@@H](COc1ccccc1)C(=O)Nc1c(C)cccc1Cl 604934862 CVJOYOUZLOUOHM-NRFANRHFSA-N 417.981 4.308 0 30 HIAC CN(C(=O)C(c1ccccc1)c1ccccc1)[C@@H](CN1CC[C@H](O)C1)c1ccccc1 26286328 JHLHNYVMZCADTC-DQEYMECFSA-N 414.549 4.085 0 30 HIAC Nc1nc(NC[P@]2(=O)Oc3ccccc3-c3ccccc32)nc(-c2ccccc2)n1 263583863 CVBORFFBTSOKQO-PMERELPUSA-N 415.393 4.153 0 30 HIAC O=C(O)c1cc(C2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)[nH]n1 675057432 BFCZYHHCHVXIHC-UHFFFAOYSA-N 417.465 4.236 0 30 HIAC Cc1cc(Nc2cccc(C(=O)N3CCOCC3)c2)nc(-c2ccc(Cl)cc2)n1 33854410 LOBSSHBNMDAJGR-UHFFFAOYSA-N 408.889 4.321 0 30 HIAC COc1cccc(OC)c1CN1CCC(N(C)Cc2ccc(C(F)(F)F)nc2)CC1 24899119 KIRQKAPICMGWLC-UHFFFAOYSA-N 423.479 4.214 0 30 HIAC CCOC(=O)[C@](NC(=O)c1cccc(Cl)c1)(Nc1ccc(F)cc1)C(F)(F)F 3138076 JIHLNIDFRRRGDG-QGZVFWFLSA-N 418.774 4.143 0 30 HIAC Cc1ccc(NC(=S)N2CCC(Nc3nccc(C(F)(F)F)n3)CC2)c(C)c1 1048328 XVTOOSALLOOFFQ-UHFFFAOYSA-N 409.481 4.386 0 30 HIAC C[C@]1(O)C[C@@](N)(c2ccc(-c3nc4n(c3-c3ccccc3)COc3ccncc3-4)cc2)C1 1857656583 AIFGVDXMHWGOGJ-DIVCQZSQSA-N 424.504 4.328 0 30 HIAC O=C(O)[C@@H]1CC[C@H](C(F)(F)F)N1C(=O)OCC1c2ccccc2-c2ccccc21 253183272 KIAHWHWVFTXRKS-ZWKOTPCHSA-N 405.372 4.415 0 30 HIAC CC(=O)C1=NN(c2ccc(Cl)cc2)[C@]2(SCC(=O)N2c2ccccc2)S1 4334969 RNZDFBWBIXCEBC-GOSISDBHSA-N 403.916 4.187 0 30 HIAC O=c1c2ccccc2c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nn1CCO 1040863 UDCIVIIADZWKBM-UHFFFAOYSA-N 402.294 4.093 0 30 HIAC Nc1ccc(S(=O)(=O)Nc2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1 1040940 HNURLKUWUBDXMD-UHFFFAOYSA-N 402.479 4.194 0 30 HIAC C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@@]21C 3978721 OHXPGWPVLFPUSM-FVKVXBOISA-N 402.531 4.073 0 30 HIAC CCOC(=O)[C@@](NC(=O)c1cccc(Cl)c1)(Nc1ccccc1F)C(F)(F)F 3138075 KUZOUUPVFWCEKG-KRWDZBQOSA-N 418.774 4.143 0 30 HIAC CC1(C)[C@@H]2OCCC[C@@H]2[C@]1(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 722978247 WXUFFZGZENUAOG-BKSPAHHJSA-N 421.493 4.184 0 30 HIAC O[C@H]1CCCC[C@H]1NC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1 4299576 KULJWIMKNZHLIB-UXHICEINSA-N 408.571 4.220 0 30 HIAC COc1cc2c(cc1Cl)NC[C@H](C)c1nnc(-c3cncc(Br)c3)n1-2 39123854 RVIARSGMXADAGB-VIFPVBQESA-N 420.698 4.283 0 30 HIAC Cc1cc(C(=O)C[C@@](O)(c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1C(N)=O 146194993 DCKXORSFGXEUSL-QGZVFWFLSA-N 420.214 4.424 0 30 HIAC OC1(c2ccc(Br)cc2)CCN(c2nccc(-c3ccccc3)n2)CC1 1084294851 SBVSEFFLQXUPBP-UHFFFAOYSA-N 410.315 4.394 0 30 HIAC O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2c(F)c(F)c(F)c(F)c21 71261564 OJNJOPVFKNLUTF-UHFFFAOYSA-N 404.271 4.222 0 30 HIAC Oc1ccc(Nc2nc(Nc3ccc(O)cc3)nc(Nc3ccc(O)cc3)n2)cc1 34023786 JGMXHTPPZYBREQ-UHFFFAOYSA-N 402.414 4.219 0 30 HIAC O=C(N=S1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccccc1 20443175 RVOONYPRJSSZAC-UHFFFAOYSA-N 401.841 4.216 0 30 HIAC O=C(O)Cc1ccc(CNC(=O)OCC2c3ccccc3-c3ccccc32)cc1O 1535645527 BJQWQABSKNDSTC-UHFFFAOYSA-N 403.434 4.058 0 30 HIAC COC(=O)[C@@](O)(c1ccc(NC(=O)Nc2cccc(Cl)c2)c(C)c1)C(F)(F)F 8637079 QRYCMMPLBPRJLR-KRWDZBQOSA-N 416.783 4.215 0 30 HIAC COc1ccc2c(c1)CCC1=C2NC(=S)N[C@@H]1c1cccc(Br)c1 1046412 MQBXMEANDOJMAL-QGZVFWFLSA-N 401.329 4.334 0 30 HIAC O=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1Cl)c1ccccc1 1041002 IITYBFSBVMEZEX-UHFFFAOYSA-N 401.871 4.403 0 30 HIAC Cc1cc(C)c(-n2c(SCC(=O)Nc3ccc(C(C)C)cc3)n[nH]c2=O)c(C)c1 1033981 HGEYVVLZNOUNSW-UHFFFAOYSA-N 410.543 4.340 0 30 HIAC Cc1nn(C)c(Oc2ccc(Cl)cc2)c1-c1noc(C)c1C(=O)N=c1cc[nH]cc1 1616057488 XDIXZZBAEMVXEB-UHFFFAOYSA-N 423.860 4.207 0 30 HIAC O=C1[C@@H]2[C@@H](ON(Cc3ccccc3)[C@H]2c2ccccc2)C(=O)N1c1ccc(Cl)cc1 143962819 KEQLOHMSEPLLJX-FDFHNCONSA-N 418.880 4.387 0 30 HIAC CCOC(Cc1nnc(SCC(=O)c2ccc(Cl)cc2Cl)n1C)OCC 1031887 MYXWINJKXWADBY-UHFFFAOYSA-N 418.346 4.039 0 30 HIAC Cc1ccc(NC(=O)N2CCCn3c(SCC(=O)c4ccccc4)nnc32)cc1 1036100 VYVIOXGAQLNTPA-UHFFFAOYSA-N 407.499 4.004 0 30 HIAC COc1cccc(OC)c1C(=O)NC(=O)Nc1c(C)cc(Br)cc1C 1023838 AXSOIWMVKNKJSX-UHFFFAOYSA-N 407.264 4.045 0 30 HIAC COc1cc([C@@H]2O[C@@H](c3cc(OC)c(O)c(OC)c3)[C@H](C)[C@H]2C)cc(OC)c1O 238751047 CAUANPLJFMVCHO-LGYONYEGSA-N 404.459 4.217 0 30 HIAC O=S(=O)(Nc1ccc(-n2ccc(C(F)(F)F)n2)cc1)c1ccc(Cl)cc1 1028122 LZVVMPDQVPJPIU-UHFFFAOYSA-N 401.797 4.345 0 30 HIAC CCCCCC[C@H](C)OC(=O)C[C@H](C(=O)O[C@@H](C)CCCCCC)S(=O)(=O)O 5512512 DIDMQECWEAWNQA-OKZBNKHCSA-N 422.584 4.437 0 30 HIAC CCO[C@H](Cc1cccc(/C(C)=N/OCc2ccc(Br)cc2)c1)C(=O)O 139678058 GWSVRVKPZVYTCS-VZMFNRANSA-N 420.303 4.422 0 30 HIAC CCN(CC)CCN1CCCC[C@H]1[C@@H]1COC(c2ccccc2)(c2ccccc2)O1 604971330 FOMSIUQSYGFRSZ-DQEYMECFSA-N 408.586 4.499 0 30 HIAC COC(=O)[C@H](Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1 1043822 DBHGAHWEMFITEO-HNNXBMFYSA-N 407.702 4.205 0 30 HIAC CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3ccc(CO)nc32)CC1 22060836 XTEULJRKHVVHLA-UHFFFAOYSA-N 412.917 4.380 0 30 HIAC in-vitro CCN(CCS(=O)(=O)c1ccc(Cl)cc1)C(=S)Nc1ccccc1Cl 1037280 CIMOEXZWEOLCMM-UHFFFAOYSA-N 417.383 4.486 0 30 HIAC COC(=O)c1sc(C(F)(F)F)c(-c2ccccc2)c1S(=O)(=O)N1CCCC1 1039692 HTBZUOXKLXPXNF-UHFFFAOYSA-N 419.446 4.005 0 30 HIAC CC(C)(C)OC(=O)N1[C@H](C(N)=O)CC[C@@H]1c1ccc(OCc2ccccc2F)cc1 113541658 VUNSHVRUNXKELQ-UXHICEINSA-N 414.477 4.331 0 30 HIAC O=C(O)Cc1ccc(CCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1 309593821 QZGHRFIGKSHSLO-UHFFFAOYSA-N 401.462 4.395 0 30 HIAC O=S(=O)(NCc1c(Cl)cccc1Oc1ccccc1)c1cccc2nonc12 1032619 LTFQAJVCSWHYSD-UHFFFAOYSA-N 415.858 4.147 0 30 HIAC CC(C)(N)C(=O)N1CCC(c2cccc(Nc3ncc(-c4ccccc4)s3)n2)CC1 1616057394 JCDPQNCSTJDOEI-UHFFFAOYSA-N 421.570 4.392 0 30 HIAC O=C(Cn1nnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccccc1 1044719 HCWNXTJZGKYFIU-UHFFFAOYSA-N 400.282 4.261 0 30 HIAC C[C@](Cc1ccc(O)cc1)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2529092 DRUHZAKWMCLMLZ-RUZDIDTESA-N 417.461 4.317 0 30 HIAC Cc1ccc(S(=O)(=O)Nc2c(C)cc(I)cc2C)cc1 1042298 GAPFFUDEMQMRHP-UHFFFAOYSA-N 401.269 4.017 0 30 HIAC O=C(NCc1ccc(S(=O)(=O)Nc2ccccc2Cl)s1)c1ccccc1 1040353 FQZWTAHMMYYNCW-UHFFFAOYSA-N 406.916 4.132 0 30 HIAC CCOC(=O)[C@](NC(=O)c1ccccc1)(Nc1ccc(Cl)cc1)C(F)(F)F 3138034 JMBODTVPRCEFMB-QGZVFWFLSA-N 400.784 4.004 0 30 HIAC CC(C)n1cc(CCNC(=O)c2n[nH]c3c2COc2ccccc2-3)c2ccccc21 888090513 FQUAAVCWFNABOX-UHFFFAOYSA-N 400.482 4.477 0 30 HIAC Cn1c(CSc2cccs2)nnc1SCC(=O)Nc1ccc(F)cc1F 1038347 KXGURMFWLLAZJZ-UHFFFAOYSA-N 412.512 4.178 0 30 HIAC O=C(CN1C[C@H]2CC[C@H](Cc3ccccc3Cl)[C@H]2C1)Nc1ccc2c[nH]nc2c1 725712452 YIHMWGMWDCRYKK-XFQXTVEOSA-N 408.933 4.356 0 30 HIAC Cc1ccc(S(=O)(=O)Oc2c(-c3ccccc3)c(=O)n(C)c3ccccc23)cc1 2144891 LYOXVVHMQNGCLG-UHFFFAOYSA-N 405.475 4.282 0 30 HIAC CCCCCc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC2CC2)cc1 4297070 KQBNSZHPNMPECY-UHFFFAOYSA-N 400.544 4.360 0 30 HIAC CC(C)CCn1cc(CCNC(=O)C2CCN(c3ncccn3)CC2)c2ccccc21 888088345 ONGVSEMRXFQKEH-UHFFFAOYSA-N 419.573 4.053 0 30 HIAC COC(=O)[C@@H](Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1 1043821 DBHGAHWEMFITEO-OAHLLOKOSA-N 407.702 4.205 0 30 HIAC Cc1nc(SCC(=O)c2ccc(F)c(F)c2)[nH]c(=O)c1Oc1ccc(F)cc1 18168393 WHYCTYAGHHQTRY-UHFFFAOYSA-N 406.385 4.263 0 30 HIAC Cc1c(C(=O)CSc2n[nH]c(=O)n2Cc2ccco2)sc2ccc(Cl)cc12 1034242 QOBBYJNKEKRSBU-UHFFFAOYSA-N 419.915 4.364 0 30 HIAC O=S(=O)(c1ccc(Cl)cc1)n1ccc(-c2ccc(Br)s2)n1 1039829 RJUHWYDVCXWHNX-UHFFFAOYSA-N 403.710 4.265 0 30 HIAC CCc1cc(C(=O)c2ccc(OC)cc2)c(NC(=O)CC(C)(C)CC(=O)O)s1 4334502 UWKJEJHBPGRKIT-UHFFFAOYSA-N 403.500 4.380 0 30 HIAC COc1ccc(CN(Cc2cccn2C)C(=O)c2cc3cc(OC)ccc3[nH]2)cc1 1028311 NFMDQMWLJCQPQP-UHFFFAOYSA-N 403.482 4.366 0 30 HIAC CC(C)(C)OC(=O)N1C(=O)C[C@@H](Cc2ccccc2)[C@H]1C(=O)OCc1ccccc1 96329114 FFJDFNHWMOAOJZ-CTNGQTDRSA-N 409.482 4.125 0 30 HIAC CCOC(=O)c1sc([S@](C)=NS(=O)(=O)c2ccccc2)c2c1CCC=C2 4361662 ALSBWUWTLIDAHZ-RUZDIDTESA-N 409.554 4.064 0 30 HIAC NC(=O)c1sc2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)c2c1N 1125832 NZBLZVYCYGKFOK-UHFFFAOYSA-N 416.222 4.426 0 30 HIAC CC[C@@H](CO)Nc1nc(Nc2cccc(-c3ccccn3)c2)c2ncn(C(C)C)c2n1 49033750 LWANFAFTTOKZAX-KRWDZBQOSA-N 417.517 4.396 0 30 HIAC O=C(O)C[C@H](CC(=O)NCCc1c[nH]c2ccccc12)c1ccc(C(F)(F)F)cc1 4371679 NZCRRRKXHSYHGX-INIZCTEOSA-N 418.415 4.494 0 30 HIAC CCCCOC(=O)c1cc(N2CCC3(CC2)OCCO3)c2cc(F)cc(Cl)c2n1 1083815539 OHDNXXZOFADTGQ-UHFFFAOYSA-N 422.884 4.328 0 30 HIAC Cc1nn(C)c(Oc2ccc(Cl)cc2)c1-c1noc(C)c1C(=O)N1CC(F)(F)C1 1615773714 OMQUYTUVQKHPGK-UHFFFAOYSA-N 422.819 4.229 0 30 HIAC O=C(O)CSCC(=O)Nc1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1 4299351 RDQLWHKELDNBAJ-UHFFFAOYSA-N 401.362 4.134 0 30 HIAC Cc1ccc([S@@](C)(=O)=NC(=O)c2cnc3c(c(C)nn3C)c2SC(C)C)cc1 13466318 OMWOUIZTHKJPPJ-MUUNZHRXSA-N 416.572 4.383 0 30 HIAC Cc1ccc(S(=O)(=O)N[C@H](CCc2ccccc2)C(=O)OCc2ccccc2)cc1 72233047 FXIRBVGLGPPSDZ-HSZRJFAPSA-N 423.534 4.018 0 30 HIAC COc1ccc2c(c1)CCC1=C2NC(=S)N[C@H]1c1cccc(Br)c1 1046411 MQBXMEANDOJMAL-KRWDZBQOSA-N 401.329 4.334 0 30 HIAC O=C1[C@@H]2ON(Cc3ccccc3)[C@H](c3ccccc3)[C@H]2C(=O)N1c1ccc(Cl)cc1 110000294 KEQLOHMSEPLLJX-YPAWHYETSA-N 418.880 4.387 0 30 HIAC O=S(=O)(c1cc(Cl)ccc1Cl)N1CCN(CC=Cc2ccccc2)CC1 2265250754 VYBPXKMCRHJFNB-UHFFFAOYSA-N 411.354 4.013 0 30 HIAC COc1cccc2c1OC[C@H](CO)[C@H]2N(C)C(=O)Nc1ccc(Cl)cc1Cl 6734327 CEJGCPFCYUUFKF-APPDUMDISA-N 411.285 4.208 0 30 HIAC Cc1ccc(C[C@@H]2CC(=O)N(C(=O)OC(C)(C)C)[C@@H]2C(=O)OCc2ccccc2)cc1 604972790 KXTZFULROFPBHJ-IRLDBZIGSA-N 423.509 4.433 0 30 HIAC Fc1ccc(Oc2nc(Oc3ccc(F)cc3)nc(N3CCSCC3)n2)cc1 1042589 QAMMVKSWDHDHRX-UHFFFAOYSA-N 402.426 4.288 0 30 HIAC O=c1c2ccccc2nc(-c2ccccc2)n1OCc1ccc(Br)cc1 1040786 BJSLSSCXPWYZIE-UHFFFAOYSA-N 407.267 4.455 0 30 HIAC CCCC[Sn](CCCC)(CCCC)c1cncc2ncnn12 685939320 KAIUPZNLYRCWKH-UHFFFAOYSA-N 409.166 4.180 0 30 HIAC COc1ccc(Br)c(OC)c1C(=O)NC(=O)Nc1c(C)cccc1C 1031251 QMXOIIFTAOUSTB-UHFFFAOYSA-N 407.264 4.045 0 30 HIAC O=C(O)CC1(CC(=O)Nc2cscc2S(=O)(=O)c2ccccc2)CCCCC1 1025555 BAAGWRCDWLAIFP-UHFFFAOYSA-N 421.540 4.335 0 30 HIAC O=C(CC(=O)Nc1ccccc1OC(F)(F)F)Nc1ccccc1OC(F)(F)F 1039037 GKGOFUTZTNEPBR-UHFFFAOYSA-N 422.281 4.451 0 30 HIAC CCc1nc([C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cs1 328337122 KNCLJKRSNOXRHO-HXUWFJFHSA-N 408.479 4.370 0 30 HIAC O=C(c1ccc2nsnc2c1)N1CCN(C2c3ccccc3-c3ccccc32)CC1 19835177 YFZJPKRDMOUIGQ-UHFFFAOYSA-N 412.518 4.219 0 30 HIAC N[C@@H](CC[C@H](C(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1)C(=O)O 66349286 YHBRUGGVNXQMKE-UUOWRZLLSA-N 415.489 4.318 0 30 HIAC CC(C)(C)O[C@@H]1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@H]1C(=O)O 98025299 DTOQXZRPBAMOGM-NHCUHLMSSA-N 409.482 4.278 0 30 HIAC Cc1c(C(=O)CSc2n[nH]c(=O)n2-c2cccnc2)sc2ccc(Cl)cc12 1034235 BVYSYJPWNTUNMB-UHFFFAOYSA-N 416.915 4.107 0 30 HIAC CCOC(=O)[C@](NC(=O)c1cccc(Cl)c1)(Nc1ccccc1F)C(F)(F)F 3138074 KUZOUUPVFWCEKG-QGZVFWFLSA-N 418.774 4.143 0 30 HIAC Cc1ccc(C[C@@H]2CC(=O)N(C(=O)OC(C)(C)C)[C@H]2C(=O)OCc2ccccc2)cc1 604972789 KXTZFULROFPBHJ-IFMALSPDSA-N 423.509 4.433 0 30 HIAC Cc1ccc2cc(NC(=O)[C@H]3CC(=O)N(CCc4ccc(Cl)cc4)C3)ccc2n1 1035222 RKVXPRPCHGDCGT-SFHVURJKSA-N 407.901 4.226 0 30 HIAC O=C(N[C@@H](CC1CC(F)(F)C1)C(=O)O)OCC1c2ccccc2-c2ccccc21 383359601 GKTWMIFXWQSARE-IBGZPJMESA-N 401.409 4.414 0 30 HIAC O=C(CN1CCN(CC=Cc2ccccc2)CC1)Nc1cccc(Cl)c1Cl 2265241373 HHQZFNBFYPRCGF-UHFFFAOYSA-N 404.341 4.263 0 30 HIAC O[C@@H]1CCCC[C@H]1NC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1 4299578 KULJWIMKNZHLIB-WOJBJXKFSA-N 408.571 4.220 0 30 HIAC CC(C)NC[C@@H](O)c1sc(Br)c(Br)c1Br 2032311 LDYWVDWAWNGERL-RXMQYKEDSA-N 421.980 4.067 0 30 HIAC CC(C)(CCl)C(=O)ON=C1C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21 254301390 JENPBCTWUNGLQC-UHFFFAOYSA-N 405.281 4.399 0 30 HIAC CN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1 68206805 GMPZPHGHNDMRKL-UHFFFAOYSA-N 409.921 4.366 0 30 HIAC CCOC(=O)[C@@](NC(=O)c1ccccc1)(Nc1ccc(Cl)cc1)C(F)(F)F 3138035 JMBODTVPRCEFMB-KRWDZBQOSA-N 400.784 4.004 0 30 HIAC Cc1cc(C(=O)C[C@](O)(c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1C(N)=O 146195202 DCKXORSFGXEUSL-KRWDZBQOSA-N 420.214 4.424 0 30 HIAC Cc1cc(Nc2ccc(C(=O)N3CCOCC3)cc2)nc(-c2ccccc2Cl)n1 33854414 DXGHXKQNMMVEBS-UHFFFAOYSA-N 408.889 4.321 0 30 HIAC O=C(O[C@H]1CON(c2ncc(C(F)(F)F)cc2Cl)C1)c1ccc(Cl)cc1 1082838137 USCMEWUAKRBCGJ-GFCCVEGCSA-N 407.175 4.384 0 30 HIAC CC(C)(C)OC(=O)N1CCC(c2ccc(I)c(O)c2)CC1 722018976 HHJFLICOQGALOD-UHFFFAOYSA-N 403.260 4.111 0 30 HIAC Cc1ccc(N2C(=O)c3cccc4c(N5CCOCC5)ccc(c34)C2=O)cc1Cl 711151 DGIZMKTYXVRQOO-UHFFFAOYSA-N 406.869 4.439 0 30 HIAC O=C(N[C@@H](C(=O)O)c1ccccc1[N+](=O)[O-])OCC1c2ccccc2-c2ccccc21 309677679 XSXVZVDUDPDCPH-OAQYLSRUSA-N 418.405 4.259 0 30 HIAC COc1cc([C@@H]2c3ccc(O)cc3[C@@H](O)CN2Cc2ccccc2)cc(OC)c1OC 95762737 SMHHHCKXPZAQOM-XUZZJYLKSA-N 421.493 4.057 0 30 HIAC COc1ccc(Oc2ccc(C(F)(F)F)cc2N2C(=O)c3nccnc3C2=O)cc1 1032431 RHOOPBYEPSBYPT-UHFFFAOYSA-N 415.327 4.097 0 30 HIAC Cc1onc(-c2ccccc2)c1CNS(=O)(=O)c1ccc(-c2ccccn2)s1 4362435 LJFJQTCSAPPVKK-UHFFFAOYSA-N 411.508 4.252 0 30 HIAC C[S@@](=O)(=NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1ccc(Cl)cc1 12367061 PHKHATZUFMALFA-DEOSSOPVSA-N 413.826 4.084 0 30 HIAC CC(C)(C)c1ccc(C(=O)OCCS(=O)(=O)c2ccc(C(F)(F)F)cn2)cc1 1046886 RLEIYJDORPGUFU-UHFFFAOYSA-N 415.433 4.029 0 30 HIAC O=C(N[C@H](C(=O)O)c1ccccc1[N+](=O)[O-])OCC1c2ccccc2-c2ccccc21 309677678 XSXVZVDUDPDCPH-NRFANRHFSA-N 418.405 4.259 0 30 HIAC