smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CC(C)[C@H](C(=O)O)[C@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21 306895100 ZQHBZIFNOWTQGR-XOBRGWDASA-N 367.445 4.270 0 30 FIAC O=C(NCc1ccc(-c2cccs2)cc1)c1cccc2nsnc12 12340959 AAXKZAVOXOQWKE-UHFFFAOYSA-N 351.456 4.350 0 30 FIAC COc1cccc([C@@](O)(CC(=O)O)c2ccc(-c3ccc(F)cc3)cc2)c1 95832014 GWQDPANFKIHOSP-JOCHJYFZSA-N 366.388 4.212 0 30 FIAC COC(=O)[C@H](Cc1csc2ccc(Cl)cc12)NC(=O)c1ccccc1 1039930 LMJLEWCIEQBWML-INIZCTEOSA-N 373.861 4.069 0 30 FIAC COC(=O)[C@@H](c1ccccc1)N(C(=O)Cc1ccccc1)C1CCCCC1 33885559 PVOQFFKWKISSPW-JOCHJYFZSA-N 365.473 4.305 0 30 FIAC CCOC(=O)c1cccc(CN[C@@H](C)c2ccccc2Br)c1 1772820836 FMUUOASWNILBQR-ZDUSSCGKSA-N 362.267 4.477 0 30 FIAC CCCCCCCCC/C=C/C[C@H](CC(=O)O[C@@H](C)C(=O)O)C(=O)O 223585509 RJYXNQHUGJEVEO-HMUVLFPJSA-N 356.459 4.181 0 30 FIAC CC1(C)Cc2cccc(C(=O)Nc3ccc(-c4csnn4)cc3)c2O1 1025690 CDOZJQXZUOSZPH-UHFFFAOYSA-N 351.431 4.171 0 30 FIAC c1ccc(C(Cc2noc(CCN3CCCCC3)n2)c2ccccc2)cc1 538227 PXZDWASDNFWKSD-UHFFFAOYSA-N 361.489 4.473 0 30 FIAC in-man CCOC(=O)c1ccc([C@@H](C)NCc2cccc(Br)c2)cc1 1772820845 JKUCWDPSTIEBAC-CYBMUJFWSA-N 362.267 4.477 0 30 FIAC O=C(Nc1ccc2c(c1)OCCO2)c1cccnc1Sc1ccccc1 1032693 OWQONSRFIDEPKX-UHFFFAOYSA-N 364.426 4.256 0 30 FIAC CC(C)(C)c1ccc(NC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1 1032955 WNAPKVCPLCEXCM-UHFFFAOYSA-N 355.457 4.477 0 30 FIAC COc1ccc([C@@]2(c3ccccc3)Oc3c(c4ccccc4[nH]c3=O)O2)cc1 196061602 GJORGVGXBHRIKP-HSZRJFAPSA-N 371.392 4.209 0 30 FIAC CC(=O)N[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 211257126 LXICHAUBBDSJGT-NYRZBBFOSA-N 359.554 4.451 0 30 FIAC Cc1c(C(=O)O)nnn1-c1ccccc1Oc1ccc(Cl)cc1Cl 1048948 QOWNNDDGFMJHHG-UHFFFAOYSA-N 364.188 4.373 0 30 FIAC C[C@H]1CC[C@H](C(=O)O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 307453537 SPZXSRMTHPANFO-GJZGRUSLSA-N 365.429 4.121 0 30 FIAC O=C(O)C[C@@H](CC(=O)Oc1ccccc1N1CCCCC1)c1ccccc1 4307662 MZVHBIXQUOWNHI-SFHVURJKSA-N 367.445 4.231 0 30 FIAC CC(C)c1ccc(NC(=O)CSC2=NN[C@H](c3ccccn3)S2)cc1 4365883 OKHHSAZNBPOVCW-KRWDZBQOSA-N 372.519 4.183 0 30 FIAC NC(=O)c1sc(-c2ccsc2)cc1NC(=O)/C=C/c1ccsc1 2142914 YOAIJWUVOIIFMC-OWOJBTEDSA-N 360.485 4.289 0 30 FIAC O=C(c1cccs1)N1CCCN(Cc2cccc3ccccc23)CC1 4299570 STSSQILVGKOLAU-UHFFFAOYSA-N 350.487 4.249 0 30 FIAC C=CC(=O)Oc1ccc2c(c1)Oc1ccccc1[C@]21OC(=O)c2ccccc21 96331760 RQOPQCLXTZUQAF-QHCPKHFHSA-N 370.360 4.346 0 30 FIAC O=S1(=O)CCC(=NNc2cc(Cl)ccc2Cl)c2ccsc21 254791334 GGQRZNABIISPIF-UHFFFAOYSA-N 361.275 4.049 0 30 FIAC CS(=O)(=O)NCc1c(Cl)cccc1Sc1ccc(Cl)cc1 1024418 OXXQFNJMCJJDGV-UHFFFAOYSA-N 362.303 4.194 0 30 FIAC COc1cc(C(F)(F)F)c(C(=O)N(C)Cc2ccc(Cl)cc2)cn1 1042935 MBOOGDDIIBQGBZ-UHFFFAOYSA-N 358.747 4.035 0 30 FIAC CC(C)[C@H](C(=O)O)[C@@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21 306895098 ZQHBZIFNOWTQGR-VLIAUNLRSA-N 367.445 4.270 0 30 FIAC Cn1c(SC[C@@H](O)c2ccccc2)nnc1-c1ccc2ccccc2c1 1033301 QXHJNIHRJKFPMQ-LJQANCHMSA-N 361.470 4.461 0 30 FIAC Cc1noc(C)c1C(=O)NC[C@H](c1ccccc1)c1c[nH]c2ccccc12 4390289 SGOWXSNNCAVXCG-GOSISDBHSA-N 359.429 4.335 0 30 FIAC Cc1c(C(=O)O)c2ccccc2n1[C@H](C)C1CCN(CC(F)(F)F)CC1 1772768904 WTYJXGZYJPHADU-GFCCVEGCSA-N 368.399 4.483 0 30 FIAC C=C1C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@]3(OC(C)=O)C(C)=O)[C@H]2CCC(=O)C=C12 5167244 YBBDZPBFRFPTJE-YQLZSBIMSA-N 370.489 4.185 0 30 FIAC Cc1cc(O)c2c(c1C=O)O[C@]1(C2)[C@H](C)CC[C@@H]2C(C)(C)[C@@H](O)CC[C@]21C 14714699 UOIBNKXNAPXQNY-SAOOHFLFSA-N 372.505 4.420 0 30 FIAC biogenic CCOC(=O)NC(=S)Nc1ccc(C(C)(C)C)cc1Br 1042736 GMXODFQIYRQPFS-UHFFFAOYSA-N 359.289 4.190 0 30 FIAC O=c1c2ccccc2[nH]c(=S)n1-c1ccc(Cl)cc1Br 1045789 PUNWKIWSXHADHK-UHFFFAOYSA-N 367.655 4.464 0 30 FIAC CCCc1c(C(=O)Nc2cc(OC)cc(OC)c2)cnn1-c1ccccc1 1032245 IROUSWGEUOQUNH-UHFFFAOYSA-N 365.433 4.094 0 30 FIAC Cc1[nH]c2ccccc2c1CN1CCN(c2ccc(C(F)(F)F)cn2)CC1 4325355 FAHLNKMQMOXNDT-UHFFFAOYSA-N 374.410 4.212 0 30 FIAC C[C@H](CCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 134268352 TZZZCHGYQOMPQE-CQSZACIVSA-N 353.418 4.026 0 30 FIAC CCN(C(=O)c1c(C(F)(F)F)ccnc1OC)c1c(C)cccc1C 1042998 AYKCDAIFOZVCHI-UHFFFAOYSA-N 352.356 4.393 0 30 FIAC CC1=C(C(=O)OC(C)(C)C)[C@H](c2ccc3ccccc3c2)NC(=O)N1C 1044182 OQHBQTFKATZSGL-SFHVURJKSA-N 352.434 4.152 0 30 FIAC O=C(Nc1ccc(F)cc1F)c1cnn(-c2ccccc2)c1C(F)(F)F 4088329 VNAFNLXGQCZZML-UHFFFAOYSA-N 367.277 4.422 0 30 FIAC FC(F)(F)c1cc(-c2nnc(N3CCCC3)o2)cc(C(F)(F)F)c1 1026161 PVLOKXKCCIRDFT-UHFFFAOYSA-N 351.250 4.374 0 30 FIAC Cc1nc(-c2nnc(SCC(=O)c3ccc(Cl)cc3)o2)cs1 1047561 QFVBCOVFTONQOP-UHFFFAOYSA-N 351.840 4.130 0 30 FIAC O=C(NC(C(=O)N1CCCCC1)=C(Cl)c1ccccc1)c1ccccc1 2265347465 FGCZYICKZZNEEU-UHFFFAOYSA-N 368.864 4.037 0 30 FIAC O=C(Cn1nnc(-c2cc(Cl)cc(Cl)c2)n1)c1ccc(Cl)cc1 1044812 DSWJGQUXMSKBLR-UHFFFAOYSA-N 367.623 4.183 0 30 FIAC Cn1cc(COC(=O)Nc2c(Cl)cccc2Cl)c(C(F)(F)F)n1 12340300 UFBXJMTWDNLGJE-UHFFFAOYSA-N 368.142 4.494 0 30 FIAC CC(C)(C)OC(=O)N1CCCC12CCN(C(=O)OCc1ccccc1)CC2 95936784 JQRKXLAPRZHMRT-UHFFFAOYSA-N 374.481 4.189 0 30 FIAC CCCCC(=O)ON=C1C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21 254294647 QVWOTDUCKVHSJN-UHFFFAOYSA-N 370.836 4.324 0 30 FIAC CON=C(C[S@](=O)Cc1ccc(Cl)cc1)c1ccc(Cl)cc1 254791242 CHGKZEIVGCVYFW-JOCHJYFZSA-N 356.274 4.293 0 30 FIAC CC(C)(C)OC(=O)N1C[C@@H](c2ccccc2)C(=O)[C@H](c2ccccc2)C1 642881765 XIJWDRTWPYKNAV-OALUTQOASA-N 351.446 4.374 0 30 FIAC CCOC(=O)c1ccc([C@H](C)NCc2ccc(Br)cc2)cc1 1772820852 LHMBHIKFNKBXJY-ZDUSSCGKSA-N 362.267 4.477 0 30 FIAC COc1ccc([C@@H]2c3cc4c(cc3C(=O)[C@H](C)[C@H]2C)OCO4)cc1OC 14726899 QJKIOLPHXOZLDC-FKANQGBASA-N 354.402 4.033 0 30 FIAC biogenic,in-vitro COc1ccc(Br)c(C(=O)NCc2ccc(Cl)cc2)c1 1045853 CWBIVWBDTJPWQE-UHFFFAOYSA-N 354.631 4.041 0 30 FIAC Cc1nc(C(=O)O)c2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2 5116443 WZNYKINYEPCGAZ-UHFFFAOYSA-N 369.783 4.022 0 30 FIAC in-vitro C[C@](NC(=O)OCC1c2ccccc2-c2ccccc21)(C(=O)O)C1CCC1 306303271 HLQRMGAZRYUSQB-JOCHJYFZSA-N 365.429 4.169 0 30 FIAC CCOC(=O)c1ccccc1[C@@H](C)NCc1ccccc1Br 1772820847 JXYOZPIKOXYALF-CYBMUJFWSA-N 362.267 4.477 0 30 FIAC COc1ccc(C[C@@H](C)[C@@H](C)Cc2cc(O)c(OC)c(OC)c2)cc1OC 102189844 ITXTZJSELNILSN-CABCVRRESA-N 374.477 4.484 0 30 FIAC biogenic Fc1cccc(Cl)c1Cn1nnc(-c2c(Cl)cccc2Cl)n1 1027303 XZQYLVDDZDLRME-UHFFFAOYSA-N 357.603 4.488 0 30 FIAC COC(=O)c1sccc1NC(=O)CSCc1ccc(Cl)cc1 1025361 KCEIGJCIFLGALZ-UHFFFAOYSA-N 355.868 4.060 0 30 FIAC CN(C(=O)c1ccc(-c2cc(C(F)(F)F)n(C)n2)s1)c1ccccc1 1037706 ASJSIILCWNMCFA-UHFFFAOYSA-N 365.380 4.444 0 30 FIAC O=S(=O)(Cc1ccco1)Cc1nc(-c2ccc(Cl)cc2)cs1 1037731 ANIQAZSAUKZXAN-UHFFFAOYSA-N 353.852 4.172 0 30 FIAC Cc1onc(-c2ccccc2)c1N1C(=O)CCN(Cc2ccccc2)C1=O 1033285 DFISIABXQZRABB-UHFFFAOYSA-N 361.401 4.009 0 30 FIAC CC(=O)Nc1ccc(NC(=O)Nc2ccccc2OC(F)(F)F)cc1 1034063 ZYIBARSCHXROLO-UHFFFAOYSA-N 353.300 4.188 0 30 FIAC CCOC(=O)c1ccccc1CN[C@H](C)c1ccc(Br)cc1 1772820827 ARQKJCJJHDDELA-CYBMUJFWSA-N 362.267 4.477 0 30 FIAC Nc1cc(-c2csc(-c3cccnc3)n2)nn1-c1ccc(Cl)cc1 1040603 YNLGLVIWKXLXRB-UHFFFAOYSA-N 353.838 4.293 0 30 FIAC Cc1cc(OC(=O)c2c(-c3ccccc3)noc2C)n(-c2ccccc2)n1 1042601 PFXIDPZFJYHAFL-UHFFFAOYSA-N 359.385 4.363 0 30 FIAC CCOC(=O)C1CCN(c2cc(C(F)(F)F)nc3ccc(C)cc23)CC1 19835347 ACUJBLMKKJFYPB-UHFFFAOYSA-N 366.383 4.342 0 30 FIAC Fc1c(I)ccc(Br)c1C(F)(F)F 575687570 DNSJPAMZTAIHCL-UHFFFAOYSA-N 368.893 4.212 0 30 FIAC CC(C)(C)OC(=O)N1C[C@H](c2ccccc2)C(=O)[C@H](c2ccccc2)C1 642881764 XIJWDRTWPYKNAV-KDURUIRLSA-N 351.446 4.374 0 30 FIAC CCCCCc1ccc(S(=O)(=O)Nc2ccsc2C(=O)OC)cc1 4297055 XRIIPHUDXBKSHH-UHFFFAOYSA-N 367.492 4.068 0 30 FIAC CCOC(=O)c1ccccc1[C@@H](C)NCc1cccc(Br)c1 1772820867 QSMRQGYELZKNCH-CYBMUJFWSA-N 362.267 4.477 0 30 FIAC FC(F)(F)c1cccc(-c2csc(-c3ccc(-n4cncn4)nc3)n2)c1 4394860 PEQZEDWKDSCIPC-UHFFFAOYSA-N 373.363 4.472 0 30 FIAC CCN(CC)CCN1C=CC2=C(C)[C@@H]3Nc4ccc(O)cc4C3=C(C)C2=C1 238790515 JTYLEJIZDWETQL-QHCPKHFHSA-N 363.505 4.345 0 30 FIAC Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NN1CCCCC1 1042466 LFYKQRORCCHTIO-UHFFFAOYSA-N 354.237 4.088 0 30 FIAC Cc1ccc(S(=O)(=O)Nc2cc(-c3ccc(C(C)(C)C)cc3)n[nH]2)cc1 1037324 NGKRJEMHOZOPED-UHFFFAOYSA-N 369.490 4.483 0 30 FIAC CC1(C)CC(=O)N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)C1 2157258 MQWLAUOXOKQCGR-UHFFFAOYSA-N 353.262 4.404 0 30 FIAC CCOC(=O)c1cccc([C@H](C)NCc2ccc(Br)cc2)c1 1772820870 SEOSTDUALAITBZ-ZDUSSCGKSA-N 362.267 4.477 0 30 FIAC CC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CC=C4CC5(CC[C@@H]4[C@H]3CC[C@]12C)OCCO5 2265351263 APMHFUJTYMGVFI-PZAQWVNCSA-N 360.494 4.234 0 30 FIAC O=C(NC(=S)Nc1cccc(C(F)(F)F)c1)c1ccccc1Cl 1042764 QHYQIFMQGUUIES-UHFFFAOYSA-N 358.772 4.486 0 30 FIAC CC(=O)Oc1ccc2c(c1)CC[C@@H]1C2=CC[C@]2(C)[C@@H](OC(C)=O)CC[C@@H]12 33835028 UESVTJRTUBOKMJ-MLNNCEHLSA-N 354.446 4.309 0 30 FIAC CSc1nc2c(Cl)cccc2c2c1c(=O)n(Cc1ccccc1)n2C 1039935 JXWOFQBYZLMXST-UHFFFAOYSA-N 369.877 4.312 0 30 FIAC CC(=O)Oc1ccc2c(c1)CC[C@@H]1C2=CC[C@@]2(C)[C@H]1CC[C@H]2OC(C)=O 252428669 UESVTJRTUBOKMJ-MBDNFAEBSA-N 354.446 4.309 0 30 FIAC Cc1ccc(Sc2ncccc2NS(=O)(=O)c2ccc(F)cc2)cc1 1043471 DGIKWFOTEFSRLR-UHFFFAOYSA-N 374.462 4.481 0 30 FIAC CCOC(=O)c1ccc2nc(C(F)(F)F)cc(N3CCCCC3)c2c1 19835345 XPJBJYNBDWNBLL-UHFFFAOYSA-N 352.356 4.421 0 30 FIAC CCC[C@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 70125080 JJDVDOMASOCGOV-NRFANRHFSA-N 353.418 4.169 0 30 FIAC C#CCSc1cc(-n2nc3c(c2C)C[C@H](C#N)CC3)c(F)cc1Cl 238790185 GYOUESXONJUFDE-GFCCVEGCSA-N 359.857 4.327 0 30 FIAC CCN(CC)CCN1C=CC2=C(C)[C@H]3Nc4ccc(O)cc4C3=C(C)C2=C1 238790516 JTYLEJIZDWETQL-HSZRJFAPSA-N 363.505 4.345 0 30 FIAC O=C(O)[C@@H]1CN(C(=O)c2ccccc2)[C@@H](c2ccccc2)[C@H]1c1ccccc1 255965351 BRXKMFNGHHIPPN-FSSWDIPSSA-N 371.436 4.368 0 30 FIAC N#C/C(=N\OCc1ccc([N+](=O)[O-])cc1)c1c(Cl)cccc1Cl 1047292 ALFKLULWWSNHCR-XMHGGMMESA-N 350.161 4.346 0 30 FIAC C[C@H]1C[C@@H](NC(=O)C(=O)Nc2ccc(Cl)cc2Cl)CC(C)(C)C1 3185857 MMCRHYZCKYOZDK-CMPLNLGQSA-N 357.281 4.263 0 30 FIAC Cc1ccc([S@@](C)(=O)=NC(=O)CSc2ccc(Cl)cc2)cc1 100217278 OZHYSWQVJQQPTD-JOCHJYFZSA-N 353.896 4.424 0 30 FIAC COC(=O)c1c(NC(=O)c2ccc(Cl)nc2)sc2c1CCCCC2 58908222 JNDFDSVCUACWTO-UHFFFAOYSA-N 364.854 4.104 0 30 FIAC C[C@H]1CN(C(=O)OCc2ccccc2)[C@@]12CCCN(C(=O)OC(C)(C)C)C2 117620144 KWRUZYGUKYSNEV-HRAATJIYSA-N 374.481 4.045 0 30 FIAC CC(=O)O[C@@H]1C[C@H](C)[C@@H]2C[C@@H]2C2=C(COC2=O)[C@H]1[C@H](C)CCC=C(C)C 256436291 OGYMASQTERCZQQ-MMUVNGBUSA-N 360.494 4.446 0 30 FIAC FC(F)(F)c1ccc(NC(=S)NCc2ccc3c(c2)CCO3)cc1 1046795 BDDJBTPCTATOPW-UHFFFAOYSA-N 352.381 4.127 0 30 FIAC FC(F)(F)c1cc(-c2ccc3c(c2)OCO3)nc2cc(-c3ccco3)nn12 1040210 VOXOOYPLYRRLFE-UHFFFAOYSA-N 373.290 4.404 0 30 FIAC C=CCC1=C[C@](OC)(C(C)=Cc2ccc(OC)c(OC)c2)C(OC)=CC1=O 8617840 VKYZYTYFGUQBLS-QFIPXVFZSA-N 370.445 4.108 0 30 FIAC biogenic CC(C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)(C)C(=O)O 83643860 KFMJYHYZOLYCNF-UHFFFAOYSA-N 367.445 4.415 0 30 FIAC O=C1C[C@H](c2ccccc2)N(c2ccc(Cl)cc2Cl)C(=S)N1 1042354 HNDDERLWLXDIPB-CQSZACIVSA-N 351.258 4.346 0 30 FIAC CCCCC(=O)ON=C1C(=O)N(Cc2cccc(Cl)c2)c2ccccc21 254608678 SNFBTJUIWYDQFX-UHFFFAOYSA-N 370.836 4.324 0 30 FIAC Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)c1ccc(Cl)cc1 1041852 NHEIIXNUBZCXRO-UHFFFAOYSA-N 355.777 4.343 0 30 FIAC OC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]nc2-c2ccccc2)CC1 4302757 ZXQHRBFBUMIXGG-UHFFFAOYSA-N 367.880 4.214 0 30 FIAC COC(=O)c1sc(-c2ccc(Cl)cc2)cc1NC(=O)C(F)(F)F 1026224 KFDGMFXJPFAPGN-UHFFFAOYSA-N 363.744 4.356 0 30 FIAC CCC(=O)N(c1ccccc1)C1CCN(CCc2cccc(C)c2)CC1 32264807 RBPHYEMEGYTXGK-UHFFFAOYSA-N 350.506 4.445 0 30 FIAC CC[C@@H](C(=O)O)N(CC)C(=O)OCC1c2ccccc2-c2ccccc21 226787524 WVQNWOMJYRUQED-IBGZPJMESA-N 353.418 4.121 0 30 FIAC Cc1c(C(=O)N2CCCCC2)sc2nc(-c3ccc(Cl)cc3)nn12 1032010 WSIXGKZRWRSBJA-UHFFFAOYSA-N 360.870 4.046 0 30 FIAC CCOC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)Nc1ccc(Cl)cc1 3170928 AHTYXUJQRMUNGQ-CQSZACIVSA-N 360.841 4.326 0 30 FIAC O=C(O)C[C@@H](CC(=O)NCc1csc2ccccc12)c1ccccc1 4371506 PPKCMHZBEPWSFT-OAHLLOKOSA-N 353.443 4.166 0 30 FIAC CC(C)(C)OC(=O)NC1CCN(Cc2cc(Cl)ccc2Cl)CC1 741776483 JAOVTWYNCKFBCH-UHFFFAOYSA-N 359.297 4.483 0 30 FIAC COC(Cn1c(SCc2ccc(C)cc2)nnc1-c1ccccc1)OC 1031593 VETIEXGVTPVRLZ-UHFFFAOYSA-N 369.490 4.165 0 30 FIAC OC1CCN(c2ncnc3scc(-c4ccc5ccccc5c4)c23)CC1 1028628 PFGAAEDFKRTZBJ-UHFFFAOYSA-N 361.470 4.473 0 30 FIAC CN(C)C=C(C#N)C(=O)c1ccc(Oc2cccc(C(F)(F)F)c2)cn1 4105340 CIIPOQVVMBETGW-UHFFFAOYSA-N 361.323 4.044 0 30 FIAC O=C(CSc1nc(-c2ccccc2)cc(=O)[nH]1)c1ccc(Cl)s1 5177935 BHRXXSRNPABJBG-UHFFFAOYSA-N 362.863 4.127 0 30 FIAC C[C@H](CC(=O)OCC(O)COC(=O)C[C@@H](C)CC(C)(C)C)CC(C)(C)C 38652459 CWNHMBDYDBMCOC-HZPDHXFCSA-N 372.546 4.359 0 30 FIAC CSc1nsc(SC)c1C(=O)NC(=O)Nc1ccc(Cl)cc1 1034946 YRLAVWIHXOSAIA-UHFFFAOYSA-N 373.912 4.202 0 30 FIAC O=[N+]([O-])c1ccc([C@H]2CCCCC2=NNc2cccc(F)n2)c([N+](=O)[O-])c1 6221956 XKXUVHGBUPCOEW-GFCCVEGCSA-N 373.344 4.163 0 30 FIAC COc1cc2c(c(O)c1CC=C(C)C)C(=O)C[C@@H](c1ccc(O)cc1)O2 14819304 PMQBKFKEJGCJIK-KRWDZBQOSA-N 354.402 4.322 0 30 FIAC biogenic,in-vitro Cc1ccc(-c2nc(OC(=O)N(C)C)cc(C(F)(F)F)n2)cc1Cl 1044773 KJXWOOFCKDDHJX-UHFFFAOYSA-N 359.735 4.185 0 30 FIAC CS(=O)(=O)c1sc(C(=O)Nc2ccc(Cl)cc2)c2c1C=CCC2 1038055 PPXPWLCAKRIKDZ-UHFFFAOYSA-N 367.879 4.017 0 30 FIAC CC(C)(C)c1ccc(SCC(=O)NCc2ccc3c(c2)OCO3)cc1 1032495 HTJTVXILMCJHFH-UHFFFAOYSA-N 357.475 4.121 0 30 FIAC CC(C)c1ccc(NC(=O)CSc2nccc(-c3cccnc3)n2)cc1 1040588 XAULNCZIFLYSHN-UHFFFAOYSA-N 364.474 4.393 0 30 FIAC O=C(CSc1nnc(-c2ccc(C(F)(F)F)cn2)o1)c1ccccc1 3126026 IQTQNCMNYGDISS-UHFFFAOYSA-N 365.336 4.125 0 30 FIAC COC(=O)c1sc(C(C)(C)C)cc1CS(=O)(=O)c1ccc(C)cc1 1034966 GBPRRXOKPWJHQF-UHFFFAOYSA-N 366.504 4.115 0 30 FIAC N=c1scc(-c2ccc(Cl)cc2)n1-c1ccccc1N1CCOCC1 4299872 NBAKCTOCDHUKRB-UHFFFAOYSA-N 371.893 4.175 0 30 FIAC O[C@@H](CN1CCN(C2c3ccccc3-c3ccccc32)CC1)c1ccccc1 19924899 SDFVXBXYXAQAQQ-DEOSSOPVSA-N 370.496 4.108 0 30 FIAC O=C(c1nnc2c(-c3ccccc3)cnn2c1-c1ccccc1)C(F)(F)F 33866631 WXIILKDTZHPBPE-UHFFFAOYSA-N 368.318 4.203 0 30 FIAC O=S1(=O)CCC(=NNc2ccc(Cl)cc2Cl)c2ccsc21 254576780 BZIZGPRYGRGJBB-UHFFFAOYSA-N 361.275 4.049 0 30 FIAC CC(C)(C)C(=O)Nc1c(Br)c(C2CC2)nn1-c1ccccc1 1037304 XVCHDYCOODCVIC-UHFFFAOYSA-N 362.271 4.497 0 30 FIAC CC(=O)N[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2265351553 LXICHAUBBDSJGT-CLEOUYGWSA-N 359.554 4.451 0 30 FIAC CC(C)(C)c1ccc(-c2cc(NS(=O)(=O)c3ccccc3)n[nH]2)cc1 1037323 ZQAJZUFFEIASAM-UHFFFAOYSA-N 355.463 4.175 0 30 FIAC O=C(NCCSCc1ccc(F)cc1)c1cccc(OC(F)(F)F)c1 4390651 JTFVGXHXBOQNPV-UHFFFAOYSA-N 373.371 4.388 0 30 FIAC CC1(C)CCc2cc(CN3CCN(Cc4ccccc4)CC3)ccc2O1 19835033 LJMXJQFUWNZDGX-UHFFFAOYSA-N 350.506 4.108 0 30 FIAC CC(C)(C)c1ccc(C(=O)N2CCN(CC=Cc3ccccc3)CC2)cc1 2265241362 KEQNXNWOGDAZKK-UHFFFAOYSA-N 362.517 4.455 0 30 FIAC COc1cc2c(cc1O)C[C@H](CC1CCN(Cc3ccccc3)CC1)C2=O 13449462 DSMISVLYMKJMLP-IBGZPJMESA-N 365.473 4.058 0 30 FIAC endogenous,world CCn1nc(C)cc1-c1nnc(SC)n1-c1cccc(C(F)(F)F)c1 1047586 PNZORUAJLKZZFV-UHFFFAOYSA-N 367.400 4.200 0 30 FIAC Cc1cc(Br)cc(Br)c1[S@@](=O)C(F)(F)F 90548732 QPAGZIQQBITHDX-HNNXBMFYSA-N 365.996 4.147 0 30 FIAC OCCc1ccn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1 34561947 BOURGKVXHZGSFX-UHFFFAOYSA-N 354.453 4.258 0 30 FIAC O=C(/C=C/c1ccccc1)NC(=S)Nc1ccc(C(F)(F)F)cc1 1044963 LTBXHNYMXNCGAA-IZZDOVSWSA-N 350.365 4.232 0 30 FIAC COc1ccc(/C=C2/N=C(c3ccccc3)OC2=O)cc1OC1CCCC1 1041577 KUCYQUHSBCUPCH-QGOAFFKASA-N 363.413 4.361 0 30 FIAC CC(C)(C)OC(=O)N(Cc1ccccc1)C1CCC2(CC1)CC[C@H](CN)O2 953075635 KGXQSLGKTICISG-GSVIPDFHSA-N 374.525 4.243 0 30 FIAC O=S(=O)(C[C@H](c1ccccc1)N1CCCCC1)c1ccc(Cl)cc1 4344558 XZASQGNXHRPOPD-LJQANCHMSA-N 363.910 4.341 0 30 FIAC O=C(c1ccc(F)cc1)C1CCN(Cc2c[nH]c(-c3ccccc3)n2)CC1 4302826 VTVBONIGSIFXNJ-UHFFFAOYSA-N 363.436 4.311 0 30 FIAC O=C1C[C@H](Sc2ccccc2)C(=O)N1c1cc(Cl)cc(Cl)c1 100393335 SVFNSVCKBNDOBC-AWEZNQCLSA-N 352.242 4.418 0 30 FIAC Cc1nc(SCc2c(F)cccc2Cl)nc(OC(=O)N(C)C)c1C 1044472 IPKKJMWVLCZELO-UHFFFAOYSA-N 369.849 4.239 0 30 FIAC Cc1cc(S(=O)(=O)NCc2csc(-c3cccs3)n2)c(C)s1 4389371 SOYNZLLBFFWSOR-UHFFFAOYSA-N 370.546 4.028 0 30 FIAC COc1cc(C(=O)c2csc(-c3ccccc3)n2)cc(OC)c1OC 40863074 WZEMDWPKLKAUOH-UHFFFAOYSA-N 355.415 4.067 0 30 FIAC COc1ccc(NC(=O)NC(=O)[C@H](C)c2ccc(CC(C)C)cc2)cc1 1046674 IOBRQLDEEPGPCX-OAHLLOKOSA-N 354.450 4.346 0 30 FIAC CC[C@H](C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2530066 BTMPALGRAOMNRT-XOBRGWDASA-N 367.445 4.415 0 30 FIAC Cc1ccc([S@](C)(=O)=NC(=O)CSc2ccc(Cl)cc2)cc1 13466281 OZHYSWQVJQQPTD-QFIPXVFZSA-N 353.896 4.424 0 30 FIAC CS(=O)(=O)c1sc(C(=O)Nc2ccccc2Cl)c2c1C=CCC2 1038062 ZNHOPDFIFQQZID-UHFFFAOYSA-N 367.879 4.017 0 30 FIAC Cc1ccc([S@](C)(=O)=NC(=O)c2cccnc2Oc2ccccc2)cc1 13466101 CFFFITLWCHKTPJ-SANMLTNESA-N 366.442 4.479 0 30 FIAC O=S(=O)(Nc1ccc(N2CCCCC2)cc1)c1cccc(Cl)c1 1034292 UVZYDPZOECMVAL-UHFFFAOYSA-N 350.871 4.131 0 30 FIAC Brc1ccc(CN2CCN(CC=Cc3ccccc3)CC2)cc1 2265279798 XHGKWPDLYRUGLO-UHFFFAOYSA-N 371.322 4.280 0 30 FIAC CC(=O)N[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2265351554 LXICHAUBBDSJGT-XGLOSYTFSA-N 359.554 4.451 0 30 FIAC CSCCn1c(-c2ccccc2)cc(C(=O)NCc2ccco2)c1C 4390749 FZNLAPYLXFJYNC-UHFFFAOYSA-N 354.475 4.350 0 30 FIAC CC[C@H]1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@@H]1C(=O)O 958538297 YZATVOIRRXYYKP-XOBRGWDASA-N 365.429 4.121 0 30 FIAC CCC(=O)N(c1ccccc1)C1CCN(CCc2ccc(C)cc2)CC1 32264808 AGSRCZOBGTWFFY-UHFFFAOYSA-N 350.506 4.445 0 30 FIAC O=C(O)[C@H]1CN(Cc2ccccc2)C[C@@H]1c1cccc(Cl)c1Cl 117459452 FIWHLPSQAIMFCC-CABCVRRESA-N 350.245 4.294 0 30 FIAC Cc1nc(CCSCc2cscn2)nc(O)c1CCc1ccccc1 1565504967 FQRGFNNNEZJRRH-UHFFFAOYSA-N 371.531 4.208 0 30 FIAC CC(C)(C)[Si](C)(C)n1cc(I)c2cccnc21 198020277 XKUKTAOPIRCSNW-UHFFFAOYSA-N 358.299 4.494 0 30 FIAC CCCN(CCC)C[C@]1(C)CN(C)[C@@H](C)C[C@]1(OC(C)=O)c1ccccc1 255970064 DRVCNWAHZWZXOL-VJBMBRPKSA-N 374.569 4.297 0 30 FIAC CC[C@H](CCC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 149242149 ATLFCZOKHVFLSV-CQSZACIVSA-N 353.418 4.169 0 30 FIAC CSc1ncccc1C1=N/C(=C\c2ccc(C(F)(F)F)cc2)C(=O)O1 4693239 ABMCJKCHRVOMEJ-LCYFTJDESA-N 364.348 4.167 0 30 FIAC C[C@@H](Oc1ccc2c(-c3ccc(F)cc3Cl)cc(=O)oc2c1)C(=O)O 1857792963 MGGFVMLVVKOECB-SECBINFHSA-N 362.740 4.104 0 30 FIAC O=C(c1ccc(F)cc1)C1CCN(Cc2c[nH]nc2-c2ccccc2)CC1 4302758 MFTNWRFCFFYOAH-UHFFFAOYSA-N 363.436 4.311 0 30 FIAC CCCc1nc(-c2ccccn2)[nH]c(=O)c1Cc1c(F)cccc1Cl 5176569 CZVFPJNVOKGQQJ-UHFFFAOYSA-N 357.816 4.168 0 30 FIAC CCOC(=O)c1cccc(CN[C@@H](C)c2ccc(Br)cc2)c1 1772820856 LLFZCIVNHFRERD-ZDUSSCGKSA-N 362.267 4.477 0 30 FIAC COc1cc2c(cc1OC)[C@H](C)N(C(=O)Nc1cc(C)cc(C)c1)CC2 1033236 JHGGAYNZLNUYDI-HNNXBMFYSA-N 354.450 4.472 0 30 FIAC C[C@@H]1CC[C@H](C(=O)O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 307453536 SPZXSRMTHPANFO-CABCVRRESA-N 365.429 4.121 0 30 FIAC C[S@@](=O)(=NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccccc1 100217905 QTEGJMXNVTVNQQ-DEOSSOPVSA-N 358.341 4.274 0 30 FIAC O=C(NN=Cc1ccc(OCCCF)cc1)c1ccc(Cl)cc1Cl 254790850 HLBOVPOURKLMED-UHFFFAOYSA-N 369.223 4.496 0 30 FIAC COc1ccc(-c2csc(=NCc3cccnc3)n2C(C)(C)C)cc1 254824740 QPMHPHFIQKGQOQ-UHFFFAOYSA-N 353.491 4.476 0 30 FIAC CC(C)(C)c1cc(C2=NN[C@](O)(C(F)(F)F)C2)c2c(c1)C(C)(C)CC2 4365044 YCOPXBZIHKZNDB-GOSISDBHSA-N 354.416 4.156 0 30 FIAC Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc2c(c1)COCO2 1033126 XUULAJWZSRNENC-UHFFFAOYSA-N 370.792 4.422 0 30 FIAC O=S(=O)(Cc1nc(-c2ccccc2Cl)cs1)c1cccs1 1037704 QLHCECXRXKSZGP-UHFFFAOYSA-N 355.893 4.499 0 30 FIAC BrC1=CC=C[C@@H]2O[C@@H](c3ccc(Br)cc3)O[C@H]12 2265352104 QNVVYKXKTSNGIZ-YNEHKIRRSA-N 358.029 4.080 0 30 FIAC COc1ccc(NC(=O)Nc2nnc(C3CC3)s2)cc1OC1CCCC1 1031142 FQCXRUOCBSWONG-UHFFFAOYSA-N 374.466 4.390 0 30 FIAC CC(=NOC(=O)c1c(-c2ccccc2Cl)noc1C)c1nccs1 254840019 UIRLSESROFEEJY-UHFFFAOYSA-N 361.810 4.341 0 30 FIAC O=C(NC(=S)Nc1cccc(C(F)(F)F)c1)c1c(F)cccc1F 1042769 DBKPSRDUGSCALY-UHFFFAOYSA-N 360.307 4.110 0 30 FIAC Cc1cc(NC(=O)C=Cc2ccc3c(c2)OCO3)ccc1Br 2265241360 ISQJREUXYAKACF-UHFFFAOYSA-N 360.207 4.138 0 30 FIAC COC(=O)c1sccc1NC(=S)Nc1cccc(C(F)(F)F)c1 1025359 SVEKXPHOCDIWKT-UHFFFAOYSA-N 360.382 4.362 0 30 FIAC COc1cc(C=C2SC(=O)N(CCCc3ccccc3)C2=O)ccc1O 2265271981 UIYBTVQOWKKSPR-UHFFFAOYSA-N 369.442 4.070 0 30 FIAC Fc1ccc(Cn2nnc(-c3cccc(C(F)(F)F)c3)n2)cc1Cl 1044984 ZBUHNWHGDKUVEQ-UHFFFAOYSA-N 356.710 4.200 0 30 FIAC CCOC(=O)c1cc(C)n(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 1047398 DBESHXAWIAQDOH-UHFFFAOYSA-N 366.261 4.395 0 30 FIAC C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC 5651682 YDQDJLTYVZAOQX-GOMYTPFNSA-N 354.490 4.453 0 30 FIAC in-vitro CCOC(=O)c1ccc(CN[C@H](C)c2cccc(Br)c2)cc1 1772820853 LKBBPSDWUTWQOV-CYBMUJFWSA-N 362.267 4.477 0 30 FIAC O=C(O)CC1(CC(=O)NCc2cccc(C(F)(F)F)c2)CCCCC1 1025498 SCEMBCXUGREEPL-UHFFFAOYSA-N 357.372 4.137 0 30 FIAC Clc1nc2ccc(Br)cc2cc1I 118358256 QMOWQGDNWJIGAV-UHFFFAOYSA-N 368.399 4.255 0 30 FIAC COc1ccc2[nH]c(C(=O)Nc3ccc(F)cc3Br)cc2c1 1047156 PGYNXKICBNGAOF-UHFFFAOYSA-N 363.186 4.330 0 30 FIAC COc1cc(C(F)(F)F)c(C(=O)N(C)Cc2cccc(Cl)c2)cn1 1042944 AGOFTEZPKPIJNZ-UHFFFAOYSA-N 358.747 4.035 0 30 FIAC COc1cc(C=CC(=O)O)ccc1OCc1cccc(C(F)(F)F)c1 1395117 VVBHIGABTYRXPZ-UHFFFAOYSA-N 352.308 4.391 0 30 FIAC Cc1ccc2[nH]c(=S)n(-c3ccc(OC(F)(F)F)cc3)c(=O)c2c1 4337662 VGFFZERMBOLWFS-UHFFFAOYSA-N 352.337 4.255 0 30 FIAC CS(=O)(=O)c1sc(C(=O)Sc2cccs2)c2c1C=CCC2 4350299 XGDFGCAHJHDCON-UHFFFAOYSA-N 356.515 4.105 0 30 FIAC Cc1c(C(=O)Nc2cccc(Cl)c2)sc2nc(C(F)(F)F)nn12 1032034 HAILZPWHSGQJIY-UHFFFAOYSA-N 360.748 4.024 0 30 FIAC Cc1nc(Nc2ccccc2)sc1C(=O)c1ccc2c(c1)OCCO2 1034337 DEFGFNRHKIACPO-UHFFFAOYSA-N 352.415 4.197 0 30 FIAC CCOC(=O)c1ccc(CN[C@@H](C)c2ccc(Br)cc2)cc1 1772820860 OEUWZZQAJNDNGN-ZDUSSCGKSA-N 362.267 4.477 0 30 FIAC O=C(O)C[C@H](CC(=O)NCc1csc2ccccc12)c1ccccc1 4371505 PPKCMHZBEPWSFT-HNNXBMFYSA-N 353.443 4.166 0 30 FIAC OCCC[C@@]1(O)c2ccc(F)cc2Sc2ccc(C(F)(F)F)cc21 38643313 AOUPCZJNJJIMFN-MRXNPFEDSA-N 358.356 4.318 0 30 FIAC CC(C)(C)c1ccc(Oc2ccc(NC(=O)CCCC(=O)O)cn2)cc1 1034050 RGQLCMDSTXSTHF-UHFFFAOYSA-N 356.422 4.365 0 30 FIAC O=C(CN1CCCCC1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 4382251 SSYWDBJBNQJSRS-UHFFFAOYSA-N 354.294 4.149 0 30 FIAC Oc1ccc(CCc2n[nH]c(=S)n2-c2cccc(C(F)(F)F)c2)cc1 1026807 ROVLWEOFWYJBHX-UHFFFAOYSA-N 365.380 4.439 0 30 FIAC CCOC(=O)c1csc(COc2ccc(C3SCCS3)cc2)n1 1047464 GMOWZTGIUWXBSA-UHFFFAOYSA-N 367.517 4.377 0 30 FIAC FC(F)(F)c1cc(-n2cc(I)cn2)ccc1Cl 225132701 BWUCRTJNMDUKMA-UHFFFAOYSA-N 372.515 4.149 0 30 FIAC CCOC(=O)c1ccccc1CN[C@@H](C)c1ccccc1Br 1772820866 QLUKWJZDBYMPJG-ZDUSSCGKSA-N 362.267 4.477 0 30 FIAC CC(C)N(Cc1ccccc1)S(=O)(=O)c1ccc(-c2ccccn2)s1 1033556 RPOMJAFTTLENEJ-UHFFFAOYSA-N 372.515 4.409 0 30 FIAC O=C(Nc1cc(F)c(Br)cc1F)C(Cl)(Cl)Cl 1042389 GDYROHNJLAGMJM-UHFFFAOYSA-N 353.377 4.036 0 30 FIAC C[C@@]1(C(=O)O)CCC[C@H]1NC(=O)OCC1c2ccccc2-c2ccccc21 134903647 GQRWGIKPUUXSTH-DENIHFKCSA-N 365.429 4.169 0 30 FIAC CCOC(=O)c1sc2sc(C(=O)OCC)c(-c3ccco3)c2c1N 1037817 CMIMFIIFDRNUFJ-UHFFFAOYSA-N 365.432 4.158 0 30 FIAC O=S(=O)(c1cc(Cl)cc(Cl)c1)N1CC=C(c2ccccc2)CC1 1025578 MPERNKCPCHJHFG-UHFFFAOYSA-N 368.285 4.471 0 30 FIAC O=c1c(C(F)(F)F)cccn1CCc1nc(-c2ccccc2)cs1 1035875 FDKYPNCEIXKKFP-UHFFFAOYSA-N 350.365 4.233 0 30 FIAC COc1cc(CCC(C)=O)ccc1OC(=O)c1c(F)cccc1Cl 1048822 WOMZVMWGKWPJSW-UHFFFAOYSA-N 350.773 4.229 0 30 FIAC Cc1ccn2c(C=NOC(=O)C3CC3)c(-c3ccc(Cl)cc3)nc2c1 254790243 AWEXWUNLGVXUPL-UHFFFAOYSA-N 353.809 4.250 0 30 FIAC CCCCOC(=O)c1ccc(N(CCCC)C(=O)CN2CCCCC2)cc1 5513789 CWGHISUYLPGSKP-UHFFFAOYSA-N 374.525 4.263 0 30 FIAC COc1ccc(C[C@H](C)[C@H](C)Cc2cc(O)c(OC)c(OC)c2)cc1OC 102189850 ITXTZJSELNILSN-LSDHHAIUSA-N 374.477 4.484 0 30 FIAC biogenic CCOC(=O)c1ccccc1[C@@H](C)NCc1ccc(Br)cc1 1772820875 XOAOPTAGKXUHBX-CYBMUJFWSA-N 362.267 4.477 0 30 FIAC CC(C)(C)c1ccc(NC(=O)Nc2ccccc2N2CCOCC2)cc1 1033439 AGXQBBUTINIGDR-UHFFFAOYSA-N 353.466 4.465 0 30 FIAC CCOc1cc(C(F)(F)F)c(C(=O)N(C)Cc2ccc(Cl)cc2)cn1 1042937 PTLJQVBIJZOXBJ-UHFFFAOYSA-N 372.774 4.425 0 30 FIAC O=C(Nc1cc(C(F)(F)F)ccc1Cl)C(=S)NCc1ccco1 1040895 KNEHGLCCAWOWRR-UHFFFAOYSA-N 362.760 4.008 0 30 FIAC CC(=O)Nc1cccc(OCCCNC(=O)c2ccc(C(C)(C)C)cc2)c1 4321596 VMOMGDZUAMFFRO-UHFFFAOYSA-N 368.477 4.141 0 30 FIAC Cn1c(SCc2ccc(Br)cc2F)nnc1C(F)(F)F 1039206 UNTQTUJQCPCFKR-UHFFFAOYSA-N 370.169 4.028 0 30 FIAC O=C1Oc2ccccc2OC(=O)c2ccc(o2)CSCc2ccc1o2 6117400 ZQABGRVSSJABMF-UHFFFAOYSA-N 356.355 4.058 0 30 FIAC CC(C)(C)OC(=O)N1CCC([C@@H](O)c2cccc(Br)c2)CC1 697364326 HVZTWDMTZOKDAS-OAHLLOKOSA-N 370.287 4.130 0 30 FIAC O=S(=O)(Nc1ccc(-c2cnco2)cc1)c1ccc(Cl)c(Cl)c1 1024501 SGSOHKYAYHMCHB-UHFFFAOYSA-N 369.229 4.449 0 30 FIAC CC(C)N(C(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1)C(C)C 4365136 SFLCOJSXUPYSML-UHFFFAOYSA-N 374.916 4.249 0 30 FIAC CCOc1cc(C(F)(F)F)c(C(=O)NCc2ccc(Cl)cc2)cn1 1042936 OZRDPLZQDSFUDQ-UHFFFAOYSA-N 358.747 4.083 0 30 FIAC Cc1cc(-c2nnc(C(F)(F)F)o2)ccc1NC(=O)c1cccs1 1043232 FYDMAVNVRPRWAT-UHFFFAOYSA-N 353.325 4.378 0 30 FIAC CCN(CC)c1ccc(Cc2cc(-c3ccc(F)cc3)nnc2O)cc1 1032360 HTGOSPMRDLJRFW-UHFFFAOYSA-N 351.425 4.425 0 30 FIAC O=C(NC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)c1ccccc1 4336809 JOHZAPLUFVACFG-UHFFFAOYSA-N 363.288 4.388 0 30 FIAC CCOC(=O)CSC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C 2160615 LSYHEMNQLVXJEW-UHFFFAOYSA-N 374.245 4.393 0 30 FIAC CN(C)CCc1nnc2ccc3c(-c4ccccc4)c(Cl)ccc3n12 2265362278 OHKVZMOYMARMQH-UHFFFAOYSA-N 350.853 4.307 0 30 FIAC O=C(Nc1ccc(NC(=O)c2ccc(F)cc2F)cc1)c1ccccc1O 1033937 QYXCQYMEVSJDHC-UHFFFAOYSA-N 368.339 4.175 0 30 FIAC CCOC(=O)c1cc(C(C)(C)C)n(CCCNC(=O)OC(C)(C)C)c1C 4390701 YPLCIYJGLKJVHB-UHFFFAOYSA-N 366.502 4.186 0 30 FIAC Cc1cnc(CSc2nc3ccccc3[nH]2)cc1OCC(F)(F)F 34114764 YVGVHRFJKMEOMW-UHFFFAOYSA-N 353.369 4.500 0 30 FIAC CCCN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C)C(=O)O 226794929 SFAVYUWUHCWHFJ-AWEZNQCLSA-N 353.418 4.121 0 30 FIAC CC[C@](COCc1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C 3777397 MVKIWCDXKCUDEH-QFIPXVFZSA-N 373.493 4.096 0 30 FIAC in-man CSC1=N/C(=C\Nc2ccccc2)C(=O)N1Cc1ccccc1Cl 4695441 MWRNELUFEJLTRO-WJDWOHSUSA-N 357.866 4.355 0 30 FIAC CC(C)(C)c1cc(C(=O)Nc2cccnc2)cc(C(=O)Nc2cccnc2)c1 1046891 GPMAWZWHYNAUCW-UHFFFAOYSA-N 374.444 4.279 0 30 FIAC CCCC[C@@H](CC)COC(=O)c1ccccc1C(=O)OCCCOC 33609176 ISLYGGZIEGTHIQ-MRXNPFEDSA-N 350.455 4.253 0 30 FIAC CCOC(=O)c1cccc([C@@H](C)NCc2cccc(Br)c2)c1 1772820849 KDXNUYMWASNURI-CYBMUJFWSA-N 362.267 4.477 0 30 FIAC C[Si](CNC1CCCCC1)(NC1CCCCC1)NC1CCCCC1 198027977 CPCJZUWFIVJFAB-UHFFFAOYSA-N 351.655 4.365 0 30 FIAC C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1C[C@@H](Br)C2=O 86035860 CWVMWSZEMZOUPC-LLIWRYSGSA-N 369.343 4.333 0 30 FIAC CCN(CC)CCNC[C@H](C[C@H]1CCCO1)c1cccc2ccccc12 22860919 DHUFYYDRRUUDRV-LEWJYISDSA-N 354.538 4.424 0 30 FIAC CN(CCCCC(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21 143691425 LACCHZGQHFDCOF-UHFFFAOYSA-N 353.418 4.122 0 30 FIAC CCOC(=O)c1cccc([C@H](C)NCc2cccc(Br)c2)c1 1772820850 KDXNUYMWASNURI-ZDUSSCGKSA-N 362.267 4.477 0 30 FIAC C[C@]12CC[C@@H]3[C@@H](C[C@@H](Br)C4=CC(=O)CC[C@@]43C)[C@H]1CCC2=O 38600085 HAWQRBIGKRAICT-RHWCBAHRSA-N 365.311 4.461 0 30 FIAC O=C(Nc1ccc(Br)c(Cl)c1)C(Cl)(Cl)Cl 1041915 GHOSUGLMPMQKRJ-UHFFFAOYSA-N 351.842 4.411 0 30 FIAC CCOC(=O)c1cc(-c2cccs2)nn1C(=O)c1ccc(Cl)cc1 36047252 XHZNMFGOTKZIHQ-UHFFFAOYSA-N 360.822 4.130 0 30 FIAC COc1cc2c(cc1O)C[C@@H](CC1CCN(Cc3ccccc3)CC1)C2=O 13449465 DSMISVLYMKJMLP-LJQANCHMSA-N 365.473 4.058 0 30 FIAC endogenous,world CC(C)c1ccc(NC(=O)COc2ncnc3cc(Cl)ccc23)cc1 1033364 VWEMWPRUWMOUFM-UHFFFAOYSA-N 355.825 4.424 0 30 FIAC Cc1ccc([S@@](C)(=O)=NC(=O)c2cccnc2Oc2ccccc2)cc1 100218553 CFFFITLWCHKTPJ-AREMUKBSSA-N 366.442 4.479 0 30 FIAC CCCCCCCCCCCCCC[C@@H](O)CN(CCO)CCC(=O)O 111887324 CGUAVSMYOABGKT-HXUWFJFHSA-N 373.578 4.208 0 30 FIAC c1ccc(CNC2CN(C3c4ccccc4CCc4ccccc43)C2)cc1 19368344 YDPUUAVFUHAKPI-UHFFFAOYSA-N 354.497 4.349 0 30 FIAC CN(C)C=CC(=CC(=O)C(F)(F)F)Nc1ccc(C(F)(F)F)cc1 33555620 BGPHVZCDJOJOFG-UHFFFAOYSA-N 352.278 4.208 0 30 FIAC Clc1ccc(/C(Cn2cncn2)=N\OCc2ccccc2)c(Cl)c1 39333162 PFSFZMGHUUOHON-XLNRJJMWSA-N 361.232 4.206 0 30 FIAC COc1ccc(Oc2ncccc2NC(=O)c2ccc(OC)cc2)cc1 1043398 FPMVGZFFHVWPAE-UHFFFAOYSA-N 350.374 4.143 0 30 FIAC O=C(Nc1ccccc1)N1CCCN(c2c(Cl)cncc2Cl)CC1 19834975 RXGVOSACDHPGSU-UHFFFAOYSA-N 365.264 4.133 0 30 FIAC O=C(O)CC[C@H]1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 134394875 AHXAXVGBIUAVOD-HNNXBMFYSA-N 365.429 4.122 0 30 FIAC CCC[C@@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 79899889 FILJWOXUKFWXOV-AWEZNQCLSA-N 353.418 4.026 0 30 FIAC COc1cccc(NC(=O)c2c(C)cc(C)cc2CC(C)(C)C(=O)O)c1 4322699 SKZGBGCFEUVVNZ-UHFFFAOYSA-N 355.434 4.218 0 30 FIAC Cc1onc(-c2ccccc2Cl)c1C(=O)NC1Cc2ccccc2C1 1040242 YDSXHYZYHJHCTN-UHFFFAOYSA-N 352.821 4.201 0 30 FIAC O=S(=O)(Nc1ccccc1N1CCCCC1)c1ccc(Cl)cc1 1033916 LUDCVPKNHOUBGJ-UHFFFAOYSA-N 350.871 4.131 0 30 FIAC CCCCCc1ccc(S(=O)(=O)N2CCC(n3cccc3)CC2)cc1 4324349 CHAVZHHHXMGSMD-UHFFFAOYSA-N 360.523 4.247 0 30 FIAC O[C@H](CN1CCN(C2c3ccccc3-c3ccccc32)CC1)c1ccccc1 19924900 SDFVXBXYXAQAQQ-XMMPIXPASA-N 370.496 4.108 0 30 FIAC COc1ccc(CCNC(=O)Nc2csc3ccccc23)cc1OC 1033561 LBZWNMNYKVEOLB-UHFFFAOYSA-N 356.447 4.283 0 30 FIAC O=C(/C=C/c1cccs1)NC(=S)NCc1c(Cl)cccc1Cl 1040417 WLFADPWMVLKWSS-VOTSOKGWSA-N 371.314 4.259 0 30 FIAC CSc1scc(NC(=O)c2ccc(C)cc2)c1S(=O)(=O)C(C)C 1040029 UQDRNDJYQPLTNX-UHFFFAOYSA-N 369.533 4.213 0 30 FIAC O=c1[nH]nc2c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)nn12 1036755 NIAWRJJDBZPOSG-UHFFFAOYSA-N 364.408 4.419 0 30 FIAC CCOC(=O)c1cc(-c2csc(COc3ccccc3Cl)n2)on1 1047992 BRFMRTIBMQHSBP-UHFFFAOYSA-N 364.810 4.207 0 30 FIAC NC(=O)COc1ccc(C2=Nc3ccccc3N[C@H](c3ccccc3)C2)cc1 1043914 BYCULGCAVBKLOU-NRFANRHFSA-N 371.440 4.228 0 30 FIAC CCOC(=O)c1cnc(Sc2ccc(Cl)cc2)nc1C(F)(F)F 1027272 MWQJFZVIORGDBR-UHFFFAOYSA-N 362.760 4.477 0 30 FIAC S=C(NC1CCCCCCC1)N1CCCN(Cc2ccccc2)CC1 4299485 FNGMZXNGLAHJBB-UHFFFAOYSA-N 359.583 4.182 0 30 FIAC CCOC(=O)c1ccccc1CN[C@H](C)c1cccc(Br)c1 1772820833 FGFQIOIXMITZCV-CYBMUJFWSA-N 362.267 4.477 0 30 FIAC Cc1ccc(-c2nc(NC(=O)c3snnc3C)sc2C)cc1Cl 1032461 JDIIKFMMEAQNOQ-UHFFFAOYSA-N 364.883 4.493 0 30 FIAC CC(=NOC(=O)Nc1ccc(Cl)cc1)c1ccc(-n2ccnc2)cc1 254872978 FJWPDXPYMDSKPN-UHFFFAOYSA-N 354.797 4.498 0 30 FIAC CCOC(=O)c1cccc([C@@H](C)NCc2ccc(Br)cc2)c1 1772820869 SEOSTDUALAITBZ-CYBMUJFWSA-N 362.267 4.477 0 30 FIAC O=C1C[C@@H](Sc2ccccc2)C(=O)N1c1cc(Cl)cc(Cl)c1 1046313 SVFNSVCKBNDOBC-CQSZACIVSA-N 352.242 4.418 0 30 FIAC Cc1ccc(OS(=O)(=O)c2ccc(Cl)cc2)c(Br)c1 4321635 DIRPNNIIWSAIKN-UHFFFAOYSA-N 361.644 4.179 0 30 FIAC CN1CCS/C1=C\C1=CC2=C/C(=C/C3=[N+](C)CCS3)CC[C@@H]2CC1 39440250 NMHCUPVPTDIUMM-UHFFFAOYSA-N 359.584 4.277 0 30 FIAC CC(C)Cc1ccc(C=CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1 2265259436 WGEWHUMXCPJNRO-UHFFFAOYSA-N 366.480 4.386 0 30 FIAC C[C@]12CC[C@@H]3[C@H](CC=C4CC5(CC[C@@]43C)OCCO5)[C@H]1CCC21OCCO1 253596898 XQKKPTGNGACJSF-ZPAWYTMASA-N 374.521 4.435 0 30 FIAC Cn1nc(C(C)(C)C)cc1C(=O)Sc1cccc(Br)c1 1047717 YJAWINVODPPIOH-UHFFFAOYSA-N 353.285 4.413 0 30 FIAC COc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)Nc1cc(C)on1 1046216 WXEAYFBAUQUJJF-UHFFFAOYSA-N 368.233 4.282 0 30 FIAC CCOC(=O)c1cc(-c2csc(COc3cccc(Cl)c3)n2)on1 1048001 GQDDQZUAFODRDE-UHFFFAOYSA-N 364.810 4.207 0 30 FIAC O=C(O)c1cc(NN=Cc2ccccc2Br)ccc1Cl 254519971 MWDPDWXZPIBRTI-UHFFFAOYSA-N 353.603 4.247 0 30 FIAC Cc1ccc(NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)c(N)c1 1033021 NITWJAMESYTXPV-UHFFFAOYSA-N 365.669 4.338 0 30 FIAC CC[C@]1(C(=O)O)CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 70915654 QKTJTXCMWCTZEP-QFIPXVFZSA-N 365.429 4.122 0 30 FIAC COC(=O)[C@H](c1ccccc1)N(C(=O)Cc1ccccc1)C1CCCCC1 33885560 PVOQFFKWKISSPW-QFIPXVFZSA-N 365.473 4.305 0 30 FIAC CC(C)(C)OC(=O)N1CCC([C@@H](O)c2ccccc2Br)CC1 888084821 ZNEUSUKTVJGSSO-OAHLLOKOSA-N 370.287 4.130 0 30 FIAC CC(=O)OCC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 257373054 VPGRYOFKCNULNK-QRIFJYOESA-N 372.505 4.267 0 30 FIAC COC(=O)c1ccc(-c2c(-c3ccccc3)oc3c2c(=O)ccn3C)cc1 39127105 BNPKTTIECGIOGR-UHFFFAOYSA-N 359.381 4.252 0 30 FIAC CN(C)C=NC(=O)[C@H](c1ccccc1)c1ncc(C(F)(F)F)cc1Cl 254411003 JHMDOPCRNYHEHX-CQSZACIVSA-N 369.774 4.002 0 30 FIAC Cc1nc(SCC(=O)c2ccc(Cl)cc2)[nH]c(=O)c1CCC(C)C 5176492 KVCAWVYRZLEJJV-UHFFFAOYSA-N 364.898 4.295 0 30 FIAC Cc1nn(-c2ccccc2)nc1-c1nnc(-c2cccc3ccccc23)o1 1033944 GYTGDLHDQCRCRL-UHFFFAOYSA-N 353.385 4.446 0 30 FIAC CCCCN(c1nc(Cl)nc(Cl)n1)C1CC(C)(C)NC(C)(C)C1 34064841 GFFYOTUTUOQYLA-UHFFFAOYSA-N 360.333 4.094 0 30 FIAC Cc1nn(-c2ccc(F)cc2F)c(=O)c2nc(-c3ccccc3)sc12 1031489 XUJYJMMKKUJPKZ-UHFFFAOYSA-N 355.369 4.096 0 30 FIAC CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OC[C@@H](O)CO 15261775 GGJRAQULURVTAJ-ZPCTVNKMSA-N 352.515 4.472 0 30 FIAC CC(C)(C)OC(=O)NCc1ccc(Br)cc1C(F)(F)F 202781277 XNMRQRVXZUVBSK-UHFFFAOYSA-N 354.166 4.493 0 30 FIAC O=C1CCCC[C@]1(CCN1CCCCCC1)C(=O)OCc1ccccc1 2015221 JGAVKVSEQOCHBG-JOCHJYFZSA-N 357.494 4.125 0 30 FIAC in-man O=C(NCCSCc1ccco1)Nc1ccc(OC(F)(F)F)cc1 4364729 CDFATIWYKPJBAA-UHFFFAOYSA-N 360.357 4.233 0 30 FIAC CCOC(=O)c1c(NC(=O)c2ccc3ncccc3c2)sc(C)c1C 1040188 WJVOVRKBUCAIQQ-UHFFFAOYSA-N 354.431 4.342 0 30 FIAC CC[C@@]1(C(=O)O)CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 70915658 QKTJTXCMWCTZEP-JOCHJYFZSA-N 365.429 4.122 0 30 FIAC O=S(=O)(c1ccc(Cl)cc1)N(CCc1ccccn1)c1ccccc1 1033031 LPRTVKZDGQNDET-UHFFFAOYSA-N 372.877 4.173 0 30 FIAC COc1ccc(-c2cc(C(F)(F)F)n3nc(C4CC4)cc3n2)cc1OC 1040221 CRQXGMVEWZKZPV-UHFFFAOYSA-N 363.339 4.310 0 30 FIAC O=C(O)Cc1c(Br)cc(C(F)(F)F)cc1C(F)(F)F 514272911 UYNIBIWCZTYIEZ-UHFFFAOYSA-N 351.040 4.114 0 30 FIAC Cc1ccc(S(=O)(=O)Nc2ccc(N3CCCCC3)cc2)cc1Cl 1034014 SKCHDEAMDGYKDO-UHFFFAOYSA-N 364.898 4.440 0 30 FIAC C[C@@H]1CC[C@H](C(=O)O)N(C(=O)OCC2c3ccccc3-c3ccccc32)C1 1535425033 BIBUVYMHHDCLQD-JLTOFOAXSA-N 365.429 4.121 0 30 FIAC Cn1ncc(NC(=O)Nc2cc(Cl)ccc2Cl)c1-n1cccc1 1026226 DRQGUATVOOQWDG-UHFFFAOYSA-N 350.209 4.162 0 30 FIAC COC(=O)c1ccc(Cl)cc1NC(=O)c1c(-c2ccccc2)noc1C 1040792 YJKKLGDBFCZLJP-UHFFFAOYSA-N 370.792 4.342 0 30 FIAC COC1(c2cccc(O)c2)[C@H]2CCC[C@H]1CN(CCc1ccccc1)C2 111460385 UXFOUDJIDGKJDT-SFTDATJTSA-N 351.490 4.209 0 30 FIAC C[C@@H]1CN(C(=O)OCc2ccccc2)[C@]12CCCN(C(=O)OC(C)(C)C)C2 117620146 KWRUZYGUKYSNEV-IERDGZPVSA-N 374.481 4.045 0 30 FIAC O=C(c1ccc(Cl)cc1)N1CCN(c2c(Cl)cncc2Cl)CC1 20230327 WJDHUHYLGDAOBT-UHFFFAOYSA-N 370.667 4.004 0 30 FIAC FC(F)(F)c1cc(-n2nnnc2-c2ccccc2)cc(C(F)(F)F)c1 1045626 QEJDJPXEHCQYTN-UHFFFAOYSA-N 358.245 4.367 0 30 FIAC CCOC(=O)c1ccc(NC(=S)N(Cc2ccccc2)C(C)C)cc1 1045740 XEYJQOMQOADYEA-UHFFFAOYSA-N 356.491 4.471 0 30 FIAC CCOC1=CC[C@H](N(C(=O)OCCN(CC)CC)c2ccccc2)C=C1 604971341 NWFNKQZYRHRTNX-LJQANCHMSA-N 358.482 4.220 0 30 FIAC CCCCC/C=C/C/C=C/CCCCCCCC(=O)NCCNCCO 33637192 VEIZWYNSQUGDCD-AVQMFFATSA-N 366.590 4.498 0 30 FIAC CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)N(CCO)CCO 33953563 VHFVFDNVBQGNQX-PDBXOOCHSA-N 365.558 4.389 0 30 FIAC CCOC(=O)c1ccccc1CN[C@H](C)c1ccccc1Br 1772820865 QLUKWJZDBYMPJG-CYBMUJFWSA-N 362.267 4.477 0 30 FIAC Cc1ccc(CSc2n[nH]c(=O)n2-c2ccc(C(C)(C)C)cc2)cc1 1324161 QFSOEDNJXWPAOA-UHFFFAOYSA-N 353.491 4.459 0 30 FIAC CCOC(=O)c1ccccc1[C@H](C)NCc1cccc(Br)c1 1772820868 QSMRQGYELZKNCH-ZDUSSCGKSA-N 362.267 4.477 0 30 FIAC O=C(N[C@H]1CCc2cc(Br)ccc2C1)OCc1ccccc1 2048487702 XNAVHJUKEXASBP-KRWDZBQOSA-N 360.251 4.233 0 30 FIAC COc1ccc(CSC2=NCN([C@H]3C[C@@H](C)CC(C)(C)C3)CN2)cc1 4365408 HIFPBIJDJXXNPN-WBVHZDCISA-N 361.555 4.319 0 30 FIAC CNCCC[C@]1(O)c2ccccc2C=C(Br)c2ccccc21 2265351422 JFXOLBMJDWAACU-IBGZPJMESA-N 358.279 4.129 0 30 FIAC CCCCCCCCC/C=C/C[C@@H](CC(=O)O[C@@H](C)C(=O)O)C(=O)O 223585453 RJYXNQHUGJEVEO-WFPWZJHXSA-N 356.459 4.181 0 30 FIAC CCOC(=O)c1sc(-c2ncc(C(F)(F)F)cc2Cl)nc1C 1043534 LCFLLZKTRCYRTD-UHFFFAOYSA-N 350.749 4.362 0 30 FIAC CCOC(=O)c1cc2ccn(C(=O)OCC(C)C)c2cc1[Si](C)(C)C 198238148 NULPLLGREJZIFF-UHFFFAOYSA-N 361.514 4.004 0 30 FIAC CCN(CC)CCOC(=O)N(C(C)C)[C@@H](C)Oc1cc(C)cc(C)c1 604971347 VMOOAHVWPZRGEN-GOSISDBHSA-N 350.503 4.217 0 30 FIAC CCCCCCC(=O)OCCOCCOCCOC(=O)CCCCCC 5511488 GCDUWJFWXVRGSM-UHFFFAOYSA-N 374.518 4.047 0 30 FIAC CC(C)(C)OC(=O)N1CCc2[nH]c3cc(Br)ccc3c2C1 95627220 WJPASNZIMQXVHJ-UHFFFAOYSA-N 351.244 4.224 0 30 FIAC O=C(O)/C=C\C(=O)Nc1ccccc1Oc1ccc(Cl)cc1Cl 33363561 UXSDKTQGIRAEJG-FPLPWBNLSA-N 352.173 4.365 0 30 FIAC CCN(CC)CCOC(=O)N(C(C)C)[C@H](C)Oc1cc(C)cc(C)c1 604971348 VMOOAHVWPZRGEN-SFHVURJKSA-N 350.503 4.217 0 30 FIAC CC(C)(C)OC(=O)N1CCC[C@](O)(CSc2ccc(Cl)cc2)C1 888084792 VBXRZAKWDKYKMD-QGZVFWFLSA-N 357.903 4.194 0 30 FIAC Cc1nc(C(F)(F)F)nc(Sc2nc(-c3ccccc3)n[nH]2)c1C 3129617 PKNHFWOQNSXUOK-UHFFFAOYSA-N 351.357 4.049 0 30 FIAC CCOC(=O)C1CCN(c2cc(C(F)(F)F)nc3c(F)cccc23)CC1 19928010 QTUUMLMKFQNLHY-UHFFFAOYSA-N 370.346 4.172 0 30 FIAC COc1ccc(C[C@H](C)[C@@H](C)Cc2cc(O)c(OC)c(OC)c2)cc1OC 102189842 ITXTZJSELNILSN-GJZGRUSLSA-N 374.477 4.484 0 30 FIAC biogenic COc1ccc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cn1 1035980 TUASFENAZAYIAS-UHFFFAOYSA-N 364.245 4.380 0 30 FIAC Cc1ccc(S(=O)(=O)N[C@@H]2CCC=C[C@H]2c2c[nH]c3ccccc23)cc1 207611708 FELGMLDECPNSPJ-GHTZIAJQSA-N 366.486 4.257 0 30 FIAC CC(C)n1cc(CCNC(=O)c2cnc(O)c3ccccc23)c2ccccc21 888090686 NVVUMXRZVQJZBZ-UHFFFAOYSA-N 373.456 4.449 0 30 FIAC CCC(=O)N(c1cccc(C)c1)C1CCN(CCc2ccccc2)CC1 32266439 MEXMWWZFTYDPKV-UHFFFAOYSA-N 350.506 4.445 0 30 FIAC in-vitro CCCCCCCCC/C=C/C[C@@H](CC(=O)O[C@H](C)C(=O)O)C(=O)O 223585564 RJYXNQHUGJEVEO-OEPMCUGXSA-N 356.459 4.181 0 30 FIAC Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)NN1CCCCC1 1042509 DRHQLZUNZSACHT-UHFFFAOYSA-N 369.252 4.479 0 30 FIAC CCOC(=O)c1cnc(Nc2ccc(C)c(Cl)c2)nc1C(F)(F)F 1027278 UKDKBXIDVRYVQW-UHFFFAOYSA-N 359.735 4.378 0 30 FIAC O=C(Nc1ccc(F)cc1)/C(=C/c1cccs1)NC(=O)c1ccccc1 4709530 RPGKYFDYMFQLKC-AQTBWJFISA-N 366.417 4.297 0 30 FIAC Cc1cc(C(=O)N2CCN(C3c4ccccc4-c4ccccc43)CC2)c(C)o1 19835164 JBZNTXQNSGYEJU-UHFFFAOYSA-N 372.468 4.424 0 30 FIAC Cc1nc(-c2ccc(NC(=O)c3cccc4nsnc34)cc2)cs1 12340943 DORHEKRRXPREEH-UHFFFAOYSA-N 352.444 4.376 0 30 FIAC O=C(Cn1cc(C(F)(F)F)ccc1=O)c1ccc(Cl)cc1Cl 3129607 HOZPXKULFNTZLW-UHFFFAOYSA-N 350.123 4.057 0 30 FIAC CN(C[C@@H](CCO)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1 34470575 NOWASWVSADZBSZ-OAHLLOKOSA-N 352.261 4.232 0 30 FIAC Cc1csc2c(=O)sc(NC(=O)c3ccc(F)cc3Cl)nc12 1029498 SGIZZLZJYPTXBV-UHFFFAOYSA-N 354.815 4.071 0 30 FIAC CC[C@H](C(=O)OCCN1CCO[C@@H](c2ccccc2)[C@H]1C)c1ccccc1 212545432 BAQKJENAVQLANS-BVYCBKJFSA-N 367.489 4.185 0 30 FIAC in-vitro CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@@]21C 5167242 PMKJTWXWJLVKNH-PMAMDCHESA-N 370.489 4.329 0 30 FIAC CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3C(=O)C[C@]4(C)C(=O)CC[C@H]4[C@@H]3CC[C@@]2(C)C1 253497804 MOXRJXFVWKQBKQ-IQCJYIPCSA-N 360.494 4.099 0 30 FIAC CC(=O)c1sc(-c2ccccc2)cc1NS(=O)(=O)c1ccccc1 1027878 JHGQDIKWHXKWJV-UHFFFAOYSA-N 357.456 4.419 0 30 FIAC C[C@@H](CC(=O)OCC(O)COC(=O)C[C@H](C)CC(C)(C)C)CC(C)(C)C 38652461 CWNHMBDYDBMCOC-HOTGVXAUSA-N 372.546 4.359 0 30 FIAC O=C(c1ccc(F)cc1)n1c2c(c3cc4c(cc31)OCO4)CCCCC2 138121989 OCONEWVIXSHWOK-UHFFFAOYSA-N 351.377 4.467 0 30 FIAC C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H]5O[C@H]5C[C@]34C)[C@@H]1C[C@H](N1CCCC1)C2=O 604970516 ZZMJTNMGPPBIOY-HRUUUWFSSA-N 357.538 4.050 0 30 FIAC Cc1cc(C)c2c(N)c(-c3n[nH]c(=S)n3Cc3ccccc3)sc2n1 1035341 NLMCEVUKPULLHH-UHFFFAOYSA-N 367.503 4.465 0 30 FIAC Cc1ccc(S(=O)(=O)Oc2ccc(NNc3ccccc3)cc2)cc1 44712485 GFQNWHFXWSIYSS-UHFFFAOYSA-N 354.431 4.202 0 30 FIAC O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2sc(S)nc2c1 33650070 ATOUOYOWYYYGBS-UHFFFAOYSA-N 356.881 4.039 0 30 FIAC CC[C@H](C(=O)OCCN1CCO[C@H](c2ccccc2)[C@@H]1C)c1ccccc1 38609780 BAQKJENAVQLANS-NYVOZVTQSA-N 367.489 4.185 0 30 FIAC in-man O=S1(=O)CCC(=NNc2ccc(Cl)c(Cl)c2)c2ccsc21 254485718 BGCAVNMAXWRIFS-UHFFFAOYSA-N 361.275 4.049 0 30 FIAC O=C(O)[C@@H]1CN(C(=O)c2ccccc2)[C@@H](c2ccccc2)[C@@H]1c1ccccc1 255965352 BRXKMFNGHHIPPN-VSKRKVRLSA-N 371.436 4.368 0 30 FIAC CC(=O)N[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 211257194 LXICHAUBBDSJGT-ZLTRAVGQSA-N 359.554 4.451 0 30 FIAC CC(C)(C)C1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=Cc1cccs1 34911161 RDGUIFVWKLZGIS-UHFFFAOYSA-N 355.419 4.489 0 30 FIAC CCN(C(=O)c1cccnc1OCC(F)(F)F)c1ccc(Cl)cc1 1043035 QKJAPHBBRQXZAM-UHFFFAOYSA-N 358.747 4.343 0 30 FIAC CN(C)C=NC(=O)[C@@H](c1ccccc1)c1ncc(C(F)(F)F)cc1Cl 254411001 JHMDOPCRNYHEHX-AWEZNQCLSA-N 369.774 4.002 0 30 FIAC O=C(O)CC1(CC(=O)Nc2ccc(N3CCCCC3)cc2)CCCCC1 3873574 DOPQLCXFLZJRBM-UHFFFAOYSA-N 358.482 4.431 0 30 FIAC Sc1nnc(-c2cccs2)n1N=Cc1c(Cl)cccc1Cl 254305207 GDCJVBSWVGVRKR-UHFFFAOYSA-N 355.275 4.484 0 30 FIAC CSc1nnc(COc2ccc(C)c3c2CCC3)n1-c1ccccc1 1043366 GWAAAMOKCIGPEM-UHFFFAOYSA-N 351.475 4.365 0 30 FIAC O=C(CSc1nc2ccc(F)cc2c2c1CCCC2)NC1CCCC1 38806450 PVFPYYVCBOIWPT-UHFFFAOYSA-N 358.482 4.404 0 30 FIAC O=S(=O)(c1ccc(OC(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1 33636993 CLOVKDBAOCJVED-UHFFFAOYSA-N 370.270 4.437 0 30 FIAC COc1cc(C)c(C(=O)CCCCCCCCC(=O)O)c(O)c1OC 39336054 HGTCXDIEXCZKPN-UHFFFAOYSA-N 352.427 4.106 0 30 FIAC CC(=O)O[C@@H]1C[C@H](C)[C@@H]2C[C@@H]2C2=C(COC2=O)[C@H]1[C@@H](C)CCC=C(C)C 256436295 OGYMASQTERCZQQ-QCIVWXMUSA-N 360.494 4.446 0 30 FIAC Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NN1CCCCCC1 1042467 HITUVXZYKUKEPQ-UHFFFAOYSA-N 368.264 4.478 0 30 FIAC CCN(CC)c1ccc(NC(=O)c2ccc(C)cc2)c(N(CC)CC)n1 4390501 KNWNWOYWSWMHSC-UHFFFAOYSA-N 354.498 4.335 0 30 FIAC COc1ccc(CCn2cnc3cc(C(F)(F)F)ccc32)cc1OC 1042287 KVSIJEDJWYBFED-UHFFFAOYSA-N 350.340 4.315 0 30 FIAC CC(C)S(=O)(=O)c1csc(NC(=O)Nc2ccccc2Cl)c1 1037766 HUIFREYNEQMWGQ-UHFFFAOYSA-N 358.872 4.228 0 30 FIAC CCOC(=O)NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 1040869 BOFIDFLVICEYBZ-UHFFFAOYSA-N 360.279 4.167 0 30 FIAC CC(C)Oc1cc(O)c(C(=O)OCc2ccccc2)cc1Br 2265356044 WJFYEQGMIXTJBK-UHFFFAOYSA-N 365.223 4.299 0 30 FIAC O=C(Nc1ccc2nsnc2c1)Nc1ccccc1OC(F)(F)F 12340905 XICFEAFCKVKAIO-UHFFFAOYSA-N 354.313 4.234 0 30 FIAC CCN(CC)CCNC[C@H](C[C@@H]1CCCO1)c1cccc2ccccc12 22860917 DHUFYYDRRUUDRV-SFTDATJTSA-N 354.538 4.424 0 30 FIAC Cc1nc(C(F)(F)F)ccc1NC(=O)c1ccc(C(F)(F)F)nc1C 1048333 UQFRXRMUCWUMGX-UHFFFAOYSA-N 363.261 4.383 0 30 FIAC Fc1ccc(CN2CSC(=S)N(Cc3ccc(F)cc3)C2)cc1 20223580 MFMUQPVCWFGAAE-UHFFFAOYSA-N 350.459 4.216 0 30 FIAC CCCC1=NN(C(=O)C(C)(C)C)C(=O)[C@H]1Cc1c(F)cccc1Cl 1044828 HHETZHZFZVMIKN-LBPRGKRZSA-N 352.837 4.209 0 30 FIAC CCN(Cc1cccc(Cl)c1)C(=O)c1cnc(OC)cc1C(F)(F)F 4382934 JTFSXMGRFBUUHK-UHFFFAOYSA-N 372.774 4.425 0 30 FIAC CCOC(=O)CC(=O)c1c(Cl)n(C(=O)OC(C)(C)C)c2ccccc12 16697561 LRFOYJNIBQACFJ-UHFFFAOYSA-N 365.813 4.214 0 30 FIAC Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1Cl 116937164 LDGZMPDLIYSAFD-UHFFFAOYSA-N 366.751 4.035 0 30 FIAC O=S(=O)(C[C@@H](c1ccccc1)N1CCCCC1)c1ccc(Cl)cc1 4344559 XZASQGNXHRPOPD-IBGZPJMESA-N 363.910 4.341 0 30 FIAC O=C(Nc1cccc(F)c1C(=O)NCc1cccs1)c1cccs1 1037893 YYPBBKKKODJBHF-UHFFFAOYSA-N 360.435 4.131 0 30 FIAC C[C@@H]1[C@H](C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 2527159 NRSJXNCIMCCZPV-HUUCEWRRSA-N 365.429 4.121 0 30 FIAC CC[C@@]1(c2cccc(OC(=O)C3CCCCC3)c2)CCCCN(C)C1=O 1042034 AEJWSFAFCQTJSI-QFIPXVFZSA-N 357.494 4.462 0 30 FIAC CN(C)C(=O)Oc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1 1034955 NXWJFSBCFZUHFK-UHFFFAOYSA-N 352.312 4.018 0 30 FIAC CC(C)(C)c1cc(-c2nc(-c3ccccn3)no2)n(Cc2ccccc2)n1 1047043 NFZXQEGRJNYEKL-UHFFFAOYSA-N 359.433 4.341 0 30 FIAC N=C(N)NCCCCCCCCCCCCCCCCCCNC(=N)N 5178633 DVOIOANJBLQIIV-UHFFFAOYSA-N 368.614 4.194 0 30 FIAC CC(C)(O)c1ccc2c(c1)ncn2-c1cccc(-c2ccccc2)c1C(N)=O 585656051 SSSNXVLRAWDWID-UHFFFAOYSA-N 371.440 4.019 0 30 FIAC O=c1[nH]cnc2c1sc1nnc(-c3ccccc3)c(-c3ccccc3)c12 1033664 XORFIPIPEHWMLI-UHFFFAOYSA-N 356.410 4.262 0 30 FIAC COc1ccc(C(=O)N2CCC(C(=O)c3c(C)cc(C)cc3C)CC2)cc1 1046653 HTQSTJFXMDKCHB-UHFFFAOYSA-N 365.473 4.356 0 30 FIAC C[C@H](CC(=O)O)CC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 1046010 UXAILUBQNRXBGU-ZETCQYMHSA-N 357.250 4.164 0 30 FIAC Cn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccc2ccccc2c1 1032555 XHIYCTXJTKAXLV-UHFFFAOYSA-N 374.469 4.366 0 30 FIAC COc1ccc(C[C@@H](C)[C@H](C)Cc2cc(O)c(OC)c(OC)c2)cc1OC 102189853 ITXTZJSELNILSN-HUUCEWRRSA-N 374.477 4.484 0 30 FIAC biogenic Clc1ccc(OCCCN2CCN(c3cccc4[nH]ccc34)CC2)cc1 4336815 YWPISZHRLQMGLP-UHFFFAOYSA-N 369.896 4.412 0 30 FIAC O=C(O)CC1(CC(=O)NCc2ccc(C(F)(F)F)cc2)CCCCC1 4389142 UTFZTNNZWPWWFO-UHFFFAOYSA-N 357.372 4.137 0 30 FIAC COc1ccc(CSc2nnc(CSc3cccs3)n2C)cc1 1038335 UYTPDDQOXCYGBA-UHFFFAOYSA-N 363.533 4.470 0 30 FIAC CC(C)(C)OC(=O)NC[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O 95750629 DIYJETFRZDVSGV-SFHVURJKSA-N 355.434 4.122 0 30 FIAC COc1ccc(CSC2=NCN([C@H]3C[C@H](C)CC(C)(C)C3)CN2)cc1 4365411 HIFPBIJDJXXNPN-RDJZCZTQSA-N 361.555 4.319 0 30 FIAC CC(=O)O[C@@H]1CCC2=C3CC[C@@H]4C(C)(C)C(=O)CC[C@]4(CO)[C@H]3CC[C@@]21C 256968964 VGTLINGYJGORAR-XDSOEWGTSA-N 374.521 4.203 0 30 FIAC CC(C)(C)OC(=O)NCc1cc(C(F)(F)F)ccc1Br 200119831 RBUULIMCKQWSMI-UHFFFAOYSA-N 354.166 4.493 0 30 FIAC CC(C)S(=O)(=O)c1csc(NC(=O)Nc2cccc(Cl)c2)c1 1037765 YQSXAMAXOKJEPC-UHFFFAOYSA-N 358.872 4.228 0 30 FIAC COc1ccc(C=NNC(=O)c2csc(-c3ccc(Cl)cc3)n2)cc1 254769017 HBELKGXNSNDDBV-UHFFFAOYSA-N 371.849 4.236 0 30 FIAC CCOC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1 27716800 BPXVEPWHWMDYCP-UHFFFAOYSA-N 352.478 4.357 0 30 FIAC Cc1ccc(S(=O)(=O)N[C@H]2CCC=C[C@@H]2c2c[nH]c3ccccc23)cc1 34554369 FELGMLDECPNSPJ-NQIIRXRSSA-N 366.486 4.257 0 30 FIAC CC(=O)CSc1nc(CN2c3ccccc3Sc3ccccc32)n[nH]1 1036534 VVRNRURUNQQHSF-UHFFFAOYSA-N 368.487 4.289 0 30 FIAC C[C@@H]1CC[C@@H](C(=O)O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 307453538 SPZXSRMTHPANFO-HUUCEWRRSA-N 365.429 4.121 0 30 FIAC CCOC(=O)C(=Cc1cc2c(C)cc(C)cc2nc1Cl)C(=O)OCC 32099789 UDLVQYQTKFMJAQ-UHFFFAOYSA-N 361.825 4.015 0 30 FIAC CC(C)(C)OC(=O)N1CCC(C(=O)c2cccc(Br)c2)CC1 688562586 RHGQZOVYBMMPHF-UHFFFAOYSA-N 368.271 4.279 0 30 FIAC CC[C@H](C(=O)OCCN1CCO[C@H](c2ccccc2)[C@H]1C)c1ccccc1 212545292 BAQKJENAVQLANS-COPCDDAFSA-N 367.489 4.185 0 30 FIAC in-vitro Cc1onc(-c2ccccc2)c1C(=O)NC(=S)Nc1ccc(Cl)cc1 1026775 ZTYBHGMYSDNOLR-UHFFFAOYSA-N 371.849 4.430 0 30 FIAC CCOC(=O)c1cc(-c2ccccc2)n(CCNC(=O)OC(C)(C)C)c1C 1046825 SQSWGABAWXDPJJ-UHFFFAOYSA-N 372.465 4.165 0 30 FIAC CN(C(=O)OCc1ccccc1)[C@@](C)(Cc1ccc(O)cc1)N1CCCC1 498043566 WRQYNQUDPNVJHU-JOCHJYFZSA-N 368.477 4.015 0 30 FIAC CCC(=O)N(c1ccccc1C)C1CCN(CCc2ccccc2)CC1 27860254 DPAJFOSXYXNYMA-UHFFFAOYSA-N 350.506 4.445 0 30 FIAC in-vitro Cn1cc(CCNC(=O)Cn2ccc3ccc(Cl)cc32)c2ccccc21 888090656 MUBQUZZJCQZOOD-UHFFFAOYSA-N 365.864 4.145 0 30 FIAC Cc1ccc(NC(=O)N2CCCN(C(=O)OC(C)(C)C)CC2)cc1Cl 1035315 JCZBOIPWBKDBLW-UHFFFAOYSA-N 367.877 4.123 0 30 FIAC O=C(O)C[C@H](CC(=O)Oc1ccccc1N1CCCCC1)c1ccccc1 4307663 MZVHBIXQUOWNHI-GOSISDBHSA-N 367.445 4.231 0 30 FIAC CC(C)(C)OC(=O)C(C)(C)ONC(=O)Nc1ccc(Cl)cc1Cl 4383028 AWKZEJBIOPHJRT-UHFFFAOYSA-N 363.241 4.167 0 30 FIAC CC[C@H](C)[C@H](O)[C@H](C)C(=O)[C@H](C)/C=C(\C)C[C@H](C)[C@H]1OC(=O)[C@@H]1CC 104892861 UNBMQQNYLCPCHS-IFVNFLLDSA-N 352.515 4.159 0 30 FIAC C[C@@H](CCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 134268329 TZZZCHGYQOMPQE-AWEZNQCLSA-N 353.418 4.026 0 30 FIAC CCOC(=O)c1ccc(CN[C@@H](C)c2cccc(Br)c2)cc1 1772820854 LKBBPSDWUTWQOV-ZDUSSCGKSA-N 362.267 4.477 0 30 FIAC CCOC(=O)c1ccc([C@H](C)NCc2cccc(Br)c2)cc1 1772820846 JKUCWDPSTIEBAC-ZDUSSCGKSA-N 362.267 4.477 0 30 FIAC CC(C)CC(=O)ON=C1C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21 254868413 TYOYBADDLDFSBF-UHFFFAOYSA-N 370.836 4.180 0 30 FIAC CC(C)(C)OC(=O)N1CCC(C(=O)c2ccccc2Br)CC1 202256498 BZMCFAXYWCSUFJ-UHFFFAOYSA-N 368.271 4.279 0 30 FIAC Cc1c(C(=O)Nc2ccc(Cl)cc2)sc2nc(C(F)(F)F)nn12 1031975 LOCLKLNANWYZIV-UHFFFAOYSA-N 360.748 4.024 0 30 FIAC Cc1cc(O)c2c(c1C=O)O[C@]1(C2)[C@H](C)CC[C@@H]2C(C)(C)[C@H](O)CC[C@]21C 257556117 UOIBNKXNAPXQNY-KJCPYZHUSA-N 372.505 4.420 0 30 FIAC O=C(CCn1cccc(C(F)(F)F)c1=O)Sc1ccc(Cl)cc1 1035857 NOBATDRWUKEVCP-UHFFFAOYSA-N 361.772 4.230 0 30 FIAC O=C(NCCSCc1ncc(C(F)(F)F)cc1Cl)c1ccccc1 3120023 DKKSZXAOWOVKQA-UHFFFAOYSA-N 374.815 4.417 0 30 FIAC Cc1ccc(C2=CCN(CCC(=O)c3ccc4c(c3)CCC(=O)N4)CC2)cc1 33884408 PRXOEWWQWRAAGL-UHFFFAOYSA-N 374.484 4.242 0 30 FIAC C[C@H]1CC(=O)Nc2ccccc2N1C(=O)c1cc(Cl)sc1Cl 1034407 ICLJXNSAJZMRRT-QMMMGPOBSA-N 355.246 4.432 0 30 FIAC CCN(CCCC(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21 149837746 MRDVZOZJNZLBSV-UHFFFAOYSA-N 353.418 4.122 0 30 FIAC CCOC(=O)c1ccc(CN[C@H](C)c2ccc(Br)cc2)cc1 1772820859 OEUWZZQAJNDNGN-CYBMUJFWSA-N 362.267 4.477 0 30 FIAC CCOC(=O)c1ccc(CN[C@@H](C)c2ccccc2Br)cc1 1772820844 IZVWZTPBYGTJBX-ZDUSSCGKSA-N 362.267 4.477 0 30 FIAC O=C(NCCc1nc2ccccc2[nH]1)N(c1cccc(F)c1)C1CCCC1 45235406 VWAMKHGSNLOTCU-UHFFFAOYSA-N 366.440 4.403 0 30 FIAC O=C(O)CCC1CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C1 1535644709 MRUABQVYEORGQE-UHFFFAOYSA-N 365.429 4.169 0 30 FIAC CC(C)(C)OC(=O)c1cc(Br)cnc1NCc1ccccc1 725327981 BEHQAJJFRMNJGC-UHFFFAOYSA-N 363.255 4.412 0 30 FIAC CC[C@@](COCc1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C 4213236 MVKIWCDXKCUDEH-JOCHJYFZSA-N 373.493 4.096 0 30 FIAC in-man COc1ccc2c(c1)nc(C(F)(F)F)n2-c1ccc(Br)cn1 40435076 FMCXBLXTVKDKJA-UHFFFAOYSA-N 372.144 4.210 0 30 FIAC C[C@@]1(C(=O)O)CCC[C@@H]1NC(=O)OCC1c2ccccc2-c2ccccc21 134903602 GQRWGIKPUUXSTH-SIKLNZKXSA-N 365.429 4.169 0 30 FIAC C=COc1c(Br)cc(Br)cc1Br 39343365 JECCLIFUKCIFQT-UHFFFAOYSA-N 356.839 4.496 0 30 FIAC CCOC(=O)c1cccc(CN[C@H](C)c2ccc(Br)cc2)c1 1772820855 LLFZCIVNHFRERD-CYBMUJFWSA-N 362.267 4.477 0 30 FIAC CCOC(=O)C1CCN(c2cc(C(F)(F)F)nc3ccccc23)CC1 20286711 KAASCISYQKVMDI-UHFFFAOYSA-N 352.356 4.033 0 30 FIAC Fc1cccc(Cl)c1Cn1nnc(-c2ccccc2C(F)(F)F)n1 1044775 MJHMDOIWDGZJAJ-UHFFFAOYSA-N 356.710 4.200 0 30 FIAC CC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CC=C4CC5(CC[C@@H]4[C@@H]3CC[C@]12C)OCCO5 2265351262 APMHFUJTYMGVFI-NJCPFYPZSA-N 360.494 4.234 0 30 FIAC Cn1cc(Br)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1 1037717 OLMLDCGTAZXZHZ-UHFFFAOYSA-N 371.238 4.494 0 30 FIAC C[C@H]1c2ccsc2CCN1C(=S)NC(=O)c1ccc(Cl)cc1 4323518 XVPVSGSXGZTJEZ-JTQLQIEISA-N 350.896 4.036 0 30 FIAC Cc1ccc(S(=O)(=O)C(C#N)=Cc2ccc(Br)cc2)cc1 6131491 DZOQUROEMDVABD-UHFFFAOYSA-N 362.248 4.096 0 30 FIAC C[C@@H]1CN(C(=O)OCc2ccccc2)[C@@]12CCCN(C(=O)OC(C)(C)C)C2 117620140 KWRUZYGUKYSNEV-IIBYNOLFSA-N 374.481 4.045 0 30 FIAC CC(=O)Oc1ccc(C(Cl)(Cl)c2ccc(OC(C)=O)cc2)cc1 38643908 OMKRDBYMAHIWNV-UHFFFAOYSA-N 353.201 4.216 0 30 FIAC COc1cc2c(cc1OC)[C@@H](C)N(C(=O)Nc1cc(C)cc(C)c1)CC2 1033235 JHGGAYNZLNUYDI-OAHLLOKOSA-N 354.450 4.472 0 30 FIAC CON=C(C[S@@](=O)Cc1ccc(Cl)cc1)c1ccc(Cl)cc1 254791243 CHGKZEIVGCVYFW-QFIPXVFZSA-N 356.274 4.293 0 30 FIAC C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C[C@@H](Br)C2=O 78749923 WQCCGDRKRHLVJM-PDGLURSASA-N 367.327 4.253 0 30 FIAC in-vitro COC(=O)c1sccc1OCc1ncc(C(F)(F)F)cc1Cl 1031665 RLVSEGHJNGCPIH-UHFFFAOYSA-N 351.733 4.181 0 30 FIAC CCOC(=O)c1ccc(N2C[C@H]3CCCCN3[C@H]2c2ccccc2)cc1 248289104 IUKCBZVVAUOCOM-NHCUHLMSSA-N 350.462 4.237 0 30 FIAC CC[C@@H](C(=O)OCCOCCN(CC)CC)c1ccc(CC(C)C)cc1 33605091 IWCUIKPFNBGDGZ-OAQYLSRUSA-N 363.542 4.280 0 30 FIAC Cn1c(S)nnc1CSCc1nc(-c2ccc(Cl)cc2)cs1 1038673 BHDQHZDXRAJHTE-UHFFFAOYSA-N 368.940 4.314 0 30 FIAC CCCCC/C=C/C/C=C/CCCCCCCC(=O)NCCNCCN 33611125 YEPGQAAGPHDRPO-AVQMFFATSA-N 365.606 4.464 0 30 FIAC CCOC(=O)c1cccc(CN[C@H](C)c2ccccc2Br)c1 1772820835 FMUUOASWNILBQR-CYBMUJFWSA-N 362.267 4.477 0 30 FIAC CCOC(=O)c1cnn(-c2cc(Cl)cc(Cl)c2)c1C(F)(F)F 1047188 FMTVRNSYBQXORN-UHFFFAOYSA-N 353.127 4.375 0 30 FIAC CP(C)(=O)CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21 537760 JMYCGCXYZZHWMO-UHFFFAOYSA-N 360.781 4.104 0 30 FIAC in-man CCOC(=O)c1ccccc1[C@H](C)NCc1ccccc1Br 1772820848 JXYOZPIKOXYALF-ZDUSSCGKSA-N 362.267 4.477 0 30 FIAC O=C(NCc1ccc(-c2csnn2)cc1)c1cc(Cl)cc(Cl)c1 1035018 CVRMFKQXTJXLTE-UHFFFAOYSA-N 364.257 4.442 0 30 FIAC FC(F)(F)Oc1ccc(OCc2nnc(S)n2-c2ccccc2)cc1 1042385 QEOUSZILYPCDLC-UHFFFAOYSA-N 367.352 4.034 0 30 FIAC O=C(/C=C/C(=O)Nc1ccc(F)c(Cl)c1)Nc1ccc(F)c(Cl)c1 1048870 DDXKRWQAJQJXBC-AATRIKPKSA-N 371.170 4.405 0 30 FIAC O=C(c1c(Cl)cccc1Cl)N1CCN(c2cccc3[nH]ccc23)CC1 1042157 OLSSJOVYNZYJIL-UHFFFAOYSA-N 374.271 4.437 0 30 FIAC O=C(CC=NOCc1cnc(Cl)s1)c1ccc(Br)cc1 254759173 OBUPXHRXAIZYQU-UHFFFAOYSA-N 373.659 4.334 0 30 FIAC c1cc2c(cc1-c1csc(-c3ccc4c(c3)OCCO4)n1)OCCCO2 1025397 JLSSIBKCGBXUHV-UHFFFAOYSA-N 367.426 4.410 0 30 FIAC O=C(Oc1ccc(F)cc1)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 20443407 RCCRJCGVBGYNQC-UHFFFAOYSA-N 368.330 4.062 0 30 FIAC CS(=O)(=O)c1sc(C(=O)Sc2ccccc2)c2c1C=CCC2 1038065 MDOOMTMFSPLCMB-UHFFFAOYSA-N 350.486 4.044 0 30 FIAC Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(OC(F)(F)F)cc1 1039816 ARCUGUPXHWDMBP-UHFFFAOYSA-N 356.348 4.260 0 30 FIAC Clc1cc2c(c(CSc3ccccc3C3=NCCCN3)c1)OCOC2 42782921 HIBPHRPKSIXCSN-UHFFFAOYSA-N 374.893 4.239 0 30 FIAC O=C(O)C(C(=O)O)[C@@H](Cc1ccccc1)c1ccc(-c2ccccc2)cc1 6096545 QUFVZWVTYPOLSK-FQEVSTJZSA-N 360.409 4.465 0 30 FIAC O=S(=O)(Cc1ncc(C(F)(F)F)cc1Cl)c1ccc(Cl)cc1 1028250 FAUBIUVZPKWRTK-UHFFFAOYSA-N 370.179 4.381 0 30 FIAC CCOC(=O)c1ccc([C@H](C)NCc2ccccc2Br)cc1 1772820874 WJQUOFONUOANFD-ZDUSSCGKSA-N 362.267 4.477 0 30 FIAC CCOC(=O)c1ccc(CN[C@H](C)c2ccccc2Br)cc1 1772820843 IZVWZTPBYGTJBX-CYBMUJFWSA-N 362.267 4.477 0 30 FIAC CCO[C@H](CCc1ccc(O)c(OC)c1)CC(=O)CCc1ccccc1 70455135 NIRRYLSZORCZBF-HXUWFJFHSA-N 356.462 4.331 0 30 FIAC biogenic,in-vitro Cc1nn(Cc2nnc(-c3ccccc3Cl)o2)c(C)c1Br 1038071 MTMQTAMFKYBBGC-UHFFFAOYSA-N 367.634 4.014 0 30 FIAC CCN(C(=O)c1cnc(NC)cc1C(F)(F)F)c1ccc(Cl)cc1 20458658 AMWMSTRGTLIJFR-UHFFFAOYSA-N 357.763 4.462 0 30 FIAC CCOC(=O)c1ccc([C@@H](C)NCc2ccccc2Br)cc1 1772820873 WJQUOFONUOANFD-CYBMUJFWSA-N 362.267 4.477 0 30 FIAC Cc1cc2c(cc1Cl)C(=O)CC1(CCN(C(=O)OC(C)(C)C)CC1)O2 141494533 CAIKQOSVJJWNMV-UHFFFAOYSA-N 365.857 4.383 0 30 FIAC CSc1nccc(-c2ccc(-c3cc(C(F)(F)F)n(C)n3)s2)n1 1038693 BKNBSAHPNXPBKS-UHFFFAOYSA-N 356.398 4.346 0 30 FIAC O=C1c2ccccc2C(=O)N1CC1=Nc2ccccc2Cc2ccccc21 38298329 QAVFEJRLIYLUBJ-UHFFFAOYSA-N 352.393 4.008 0 30 FIAC in-vitro Cn1nc(C(F)(F)F)c(-c2ccc(F)cc2)c1NC(=O)c1ccco1 1028586 IQWHRMDYSLCRMN-UHFFFAOYSA-N 353.275 4.090 0 30 FIAC CNCCC[C@@]1(O)c2ccccc2C=C(Br)c2ccccc21 2265351423 JFXOLBMJDWAACU-LJQANCHMSA-N 358.279 4.129 0 30 FIAC Cc1cc(O)c2c(c1C=O)O[C@]1(C2)[C@H](C)CC[C@@H]2C(C)(C)[C@@H](O)CC[C@@]21C 257556116 UOIBNKXNAPXQNY-FDIKESKOSA-N 372.505 4.420 0 30 FIAC CSCCNC(=O)Nc1c(-c2c(Cl)cccc2Cl)noc1C 3170129 ZMEWMYSOVJFZAA-UHFFFAOYSA-N 360.266 4.441 0 30 FIAC CC(C)(C)c1ccc(C(=O)N2CCC(NC(=O)c3ccccc3)CC2)cc1 1044207 ISHSHCUIGKVIIA-UHFFFAOYSA-N 364.489 4.019 0 30 FIAC CCCCCCOCCOP(=O)(O)OCCOCCCCCC 5511917 AUPWKFREAREWIL-UHFFFAOYSA-N 354.424 4.314 0 30 FIAC O=C(Nc1ccccc1N1CCOCC1)Nc1csc2ccccc12 1033437 OYDRWJBOBBLOMX-UHFFFAOYSA-N 353.447 4.382 0 30 FIAC CC(=O)OC[C@@]1(O)C[C@@]23CC[C@@H]4c5ccoc5C=C[C@@]4(C)[C@@H]2CC[C@@H]1C3 5166201 OJLWVPDNBQAHRT-WPOGFBIBSA-N 356.462 4.291 0 30 FIAC CCOc1ccc(-c2nc(-c3cccc(C(=O)O)n3)cs2)cc1OCC 600360 XDBHURGONHZNJF-UHFFFAOYSA-N 370.430 4.368 0 30 FIAC investigational O=S(=O)(Nc1cccc(CCc2ccccn2)c1)c1ccc(Cl)cc1 1024880 PISXJEPSDSFZCP-UHFFFAOYSA-N 372.877 4.321 0 30 FIAC O=C(NCc1csc(-c2cccs2)n1)Nc1ccc(F)cc1F 1034841 DNZWGAIJLVREQN-UHFFFAOYSA-N 351.403 4.472 0 30 FIAC C[C@@H](CCCC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 122540704 FIRUBOXPRAQATF-AWEZNQCLSA-N 353.418 4.169 0 30 FIAC COc1ccc2c(c1)Sc1ccc(Cl)cc1[C@@H](N1CCNCC1)C2 22594508 XZXWKYLSUJLBNZ-KRWDZBQOSA-N 360.910 4.002 0 30 FIAC O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccc(C2=NCCO2)cc1 1023298 GBETXDQYKQPIHJ-UHFFFAOYSA-N 365.311 4.006 0 30 FIAC Cc1ccc(C(=O)[C@H](C)S(=O)(=O)c2ccc(Cl)cc2)cc1Cl 1038940 IVLIGSJHPSNMJY-NSHDSACASA-N 357.258 4.347 0 30 FIAC C[C@@H]1C[C@@H](NC(=O)C(=O)Nc2ccc(Cl)cc2Cl)CC(C)(C)C1 3185859 MMCRHYZCKYOZDK-ZYHUDNBSSA-N 357.281 4.263 0 30 FIAC Cc1ccccc1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 15923249 XHKJGOTVQDZUQX-UHFFFAOYSA-N 358.854 4.311 0 30 FIAC CC(C)(C)c1ccc(-n2ncc3c2CCC[C@@H]3NC(=O)c2ccccn2)cc1 2265385336 KKOWXCYVWPHMHM-IBGZPJMESA-N 374.488 4.372 0 30 FIAC COc1ccc(C(=O)NCCSCc2cccc(C(F)(F)F)c2)cc1 4390644 AMUJCTZCDNOTDA-UHFFFAOYSA-N 369.408 4.377 0 30 FIAC CON=C[C@@H](C)C(=O)c1ccc2c(Br)c(OC)ccc2c1 254622374 KDKDJOQADHYJDM-SNVBAGLBSA-N 350.212 4.062 0 30 FIAC CSc1nc2ccc(C)cc2c(=O)n1-c1ccc(Br)cc1 1045783 SAAPSRDGDOVOPQ-UHFFFAOYSA-N 361.264 4.179 0 30 FIAC CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4NC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 6006504 IHYQEUFHHYXVFL-FIIPNDBVSA-N 372.553 4.164 0 30 FIAC c1ccc(CNCCN2C[C@H](c3ccccc3)CN2Cc2ccccc2)cc1 33867898 BNWOQGKTTWTKKF-VWLOTQADSA-N 371.528 4.293 0 30 FIAC COC(=O)[C@@]1(C)CCc2c(C)c(OCc3ccccc3)c(C)c(C)c2O1 39029275 HFBIGPUGBNBTJC-JOCHJYFZSA-N 354.446 4.448 0 30 FIAC O=C(CSc1ccc(C(F)(F)F)cn1)Nc1cc(F)c(F)cc1F 1040925 WNTUNQHUAAPQDM-UHFFFAOYSA-N 366.286 4.249 0 30 FIAC C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H]5O[C@@H]5C[C@]34C)[C@@H]1C[C@H](N1CCCC1)C2=O 118913541 ZZMJTNMGPPBIOY-UGQBMPLZSA-N 357.538 4.050 0 30 FIAC COc1ccc(C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2C(F)(F)F)cc1 1039542 BQTPANGKDZIFAG-GOSISDBHSA-N 374.362 4.478 0 30 FIAC Cc1ccc([C@@H](C)NC(=O)C(=O)Nc2cccc(C(F)(F)F)c2)c(C)c1 4344541 CYVGPOVTJDOWEH-CYBMUJFWSA-N 364.367 4.138 0 30 FIAC CC(C)(C)OC(=O)N[C@@H](Cc1ccc(-c2cccc(F)c2)cc1)C(=O)O 44299017 OWGSHJLAFZAPRN-KRWDZBQOSA-N 359.397 4.013 0 30 FIAC CC(C)(C)OC(=O)N1CC[C@H]2NC[C@H](c3ccc(C(F)(F)F)cc3)[C@H]2C1 1772717732 IETHPARXOBWXHI-BZUAXINKSA-N 370.415 4.018 0 30 FIAC O=C(CSc1ncc[nH]1)Nc1ccc(Cl)cc1C(=O)c1ccccc1 33902285 BWONJOCIENWFTI-UHFFFAOYSA-N 371.849 4.025 0 30 FIAC CCOC(=O)c1cc(-c2csc(COc3ccc(Cl)cc3)n2)on1 1048000 FVMYPBYXDYIONX-UHFFFAOYSA-N 364.810 4.207 0 30 FIAC C[C@]1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCC[C@H]1C(=O)O 306668194 KCDAUUVKWKWDAC-UGKGYDQZSA-N 365.429 4.169 0 30 FIAC C[C@H](CC(=O)OC[C@@H](O)COC(=O)C[C@H](C)CC(C)(C)C)CC(C)(C)C 256091015 CWNHMBDYDBMCOC-BJWYYQGGSA-N 372.546 4.359 0 30 FIAC CCOC(=O)c1c(C)cc2nc(C)n(-c3ccccc3Cl)c(=O)c2c1C 1849254 JGICPIBJMZIJOF-UHFFFAOYSA-N 370.836 4.141 0 30 FIAC COc1cc2c(cc1OC)C(=O)N(Cc1c(Cl)cccc1Cl)CC2 1026984 PJDGJKDUVJVXSU-UHFFFAOYSA-N 366.244 4.209 0 30 FIAC Cc1ccc(S(=O)(=O)Nc2ccccc2N2CCCCC2)cc1Cl 1033915 HIAMNEPHSLDZDD-UHFFFAOYSA-N 364.898 4.440 0 30 FIAC CCCCCOc1nc(N2CCN(CCCC)CC2)nc2ccccc12 33895926 RAARMQCCXNOAFM-UHFFFAOYSA-N 356.514 4.121 0 30 FIAC O=C(C1CCCCC1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1 1040359 NWPLPOACXICHEB-UHFFFAOYSA-N 357.885 4.117 0 30 FIAC CC(C)(C)C(=O)NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 1042719 GYCGVJLBRJYOPO-UHFFFAOYSA-N 356.266 4.418 0 30 FIAC C[C@@H](CC(=O)O)CC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 1046011 UXAILUBQNRXBGU-SSDOTTSWSA-N 357.250 4.164 0 30 FIAC COc1ccc(-c2c(C(F)(F)F)nn(C)c2NC(=O)NC(C)(C)C)cc1 1029451 MFVAKNFMTKHOIC-UHFFFAOYSA-N 370.375 4.035 0 30 FIAC O=C1NC(c2ccccc2)=N/C1=C/c1ccc(OCc2ccccc2)cc1 1036396 NPDGLPZLXXTSRK-RCCKNPSSSA-N 354.409 4.183 0 30 FIAC CSc1ccc(C(=O)NC(=O)Nc2cccc(C(F)(F)F)c2)s1 4390122 RFQONSZJDBOVLY-UHFFFAOYSA-N 360.382 4.451 0 30 FIAC CCO[C@@H](CCc1ccc(O)c(OC)c1)CC(=O)CCc1ccccc1 105696770 NIRRYLSZORCZBF-FQEVSTJZSA-N 356.462 4.331 0 30 FIAC biogenic CC(C)(C)OC(=O)NC[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O 95642261 DIYJETFRZDVSGV-GOSISDBHSA-N 355.434 4.122 0 30 FIAC CNC(=O)c1ccccc1Sc1cccc2cccc(COC(C)=O)c12 1039002 WQDNTWYRPMOBGO-UHFFFAOYSA-N 365.454 4.414 0 30 FIAC FC(F)(F)c1ccncc1-c1nnc(S)n1-c1ccc(Cl)cc1 1035836 SIKCLBJOERNBJD-UHFFFAOYSA-N 356.760 4.290 0 30 FIAC CC[C@@H](CCC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 149242045 ATLFCZOKHVFLSV-AWEZNQCLSA-N 353.418 4.169 0 30 FIAC CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)NCCNCCO 135984696 CILZLMIUIYKBRQ-IUQGRGSQSA-N 364.574 4.274 0 30 FIAC CC[C@@H]1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@H]1C(=O)O 958538294 YZATVOIRRXYYKP-JLTOFOAXSA-N 365.429 4.121 0 30 FIAC CCOC(=O)c1cccc([C@H](C)NCc2ccccc2Br)c1 1772820830 BAFAWHPPCMGHOF-ZDUSSCGKSA-N 362.267 4.477 0 30 FIAC CCCN(CCC)C[C@]1(C)CN(C)[C@H](C)C[C@]1(OC(C)=O)c1ccccc1 5554916 DRVCNWAHZWZXOL-OIBXWCBGSA-N 374.569 4.297 0 30 FIAC Cc1ccc(SC(=O)c2sc3nc(C(F)(F)F)nn3c2C)cc1 1032025 MOCIWBVTYJIGAG-UHFFFAOYSA-N 357.382 4.359 0 30 FIAC O=S(=O)(Cc1ccc(Br)cc1F)c1ccc(Cl)cc1 1039207 YQNAZRAMQKQUTJ-UHFFFAOYSA-N 363.635 4.216 0 30 FIAC CCOC(=O)c1sc(-c2ccccc2)nc1CSc1nccn1C 1047635 UGDMJRLMIBUCBL-UHFFFAOYSA-N 359.476 4.013 0 30 FIAC Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)N1CCCC1=O 1048686 LXXKZGCTTPNGGJ-UHFFFAOYSA-N 354.193 4.111 0 30 FIAC O=C(CSc1nnnn1-c1cccc(Cl)c1)c1cc2ccccc2o1 1046157 MTDWSGOZSZGAGC-UHFFFAOYSA-N 370.821 4.037 0 30 FIAC CCOC(=O)c1sc(SCC(=O)c2ccc(Cl)cc2)nc1C 1047415 UUZHIGMOPWVZCD-UHFFFAOYSA-N 355.868 4.257 0 30 FIAC O=C(NC1CCN(Cc2ccc(Cl)cc2Cl)CC1)c1ccccc1 4336807 ODDBUFDUGWAQCW-UHFFFAOYSA-N 363.288 4.388 0 30 FIAC O=S(=O)(O)c1ccc(Nc2ccc(Nc3ccc(O)cc3)cc2)cc1 5420891 SLPOAOGIPUBKLV-UHFFFAOYSA-N 356.403 4.126 0 30 FIAC Cc1cc2nc(CCN(C(=S)NCC(C)C)C3CCCC3)[nH]c2cc1C 8672240 PTYQBMUIBRXMOH-UHFFFAOYSA-N 372.582 4.497 0 30 FIAC O=C(Nc1ccccc1)c1nccn1C(=O)Nc1cccc(C(F)(F)F)c1 33892458 NWVCUMFKBZTJCE-UHFFFAOYSA-N 374.322 4.234 0 30 FIAC O=S(=O)(Cc1nc(-c2ccc(Cl)cc2)cs1)c1cccs1 1037703 YIULQOBMJQFWGP-UHFFFAOYSA-N 355.893 4.499 0 30 FIAC O=C(NC(NC1CCCCC1)(C(F)(F)F)C(F)(F)F)c1ccccc1 20432294 HZJBPJBJFMQMGW-UHFFFAOYSA-N 368.321 4.160 0 30 FIAC CCOC(=O)C(=Cc1cc2cc(Cl)ccc2nc1Cl)C(=O)OCC 32099785 XCRCEZDWHWIVOF-UHFFFAOYSA-N 368.216 4.051 0 30 FIAC Cl[Sn](Cl)(Cc1ccccc1)Cc1ccccc1 195764281 MKANCOHERYHKAT-UHFFFAOYSA-L 371.883 4.470 0 30 FIAC COc1ccc(Cl)cc1NC(=O)Nc1ccccc1C(=O)NCC1CC1 1032688 APBVWJDHTVPCFY-UHFFFAOYSA-N 373.840 4.132 0 30 FIAC C[C@H]1C[C@H](NC(=O)C(=O)Nc2ccc(Cl)cc2Cl)CC(C)(C)C1 3185861 MMCRHYZCKYOZDK-JQWIXIFHSA-N 357.281 4.263 0 30 FIAC CCOC(=O)c1ccccc1CN[C@@H](C)c1ccc(Br)cc1 1772820828 ARQKJCJJHDDELA-ZDUSSCGKSA-N 362.267 4.477 0 30 FIAC CCCC[C@H](CC)COC(=O)c1ccccc1C(=O)OCCCOC 33609178 ISLYGGZIEGTHIQ-INIZCTEOSA-N 350.455 4.253 0 30 FIAC CC[C@H]1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@H]1C(=O)O 958538295 YZATVOIRRXYYKP-VBKZILBWSA-N 365.429 4.121 0 30 FIAC CCCCCCCCCCCCCC[C@H](O)CN(CCO)CCC(=O)O 111887322 CGUAVSMYOABGKT-FQEVSTJZSA-N 373.578 4.208 0 30 FIAC O=C(Nc1ccccc1)N1CCCN(Cc2c(F)cccc2Cl)CC1 4299501 DNDVWGNPVVQKGX-UHFFFAOYSA-N 361.848 4.219 0 30 FIAC COc1ccc(/N=c2\scc(C)n2C(=O)c2ccccc2Cl)cc1 4698132 YIAYNJCXTKUPOL-ZZEZOPTASA-N 358.850 4.441 0 30 FIAC CCCCNc1ccc(C(=O)OCCN(C)C)c(OCc2ccccc2)c1 2020855 HJBIFGZXDVPQPY-UHFFFAOYSA-N 370.493 4.196 0 30 FIAC O=S(=O)(Nc1cccnc1Oc1ccc(Cl)cc1)c1ccccc1 1043445 BWHWPQPFCKCECH-UHFFFAOYSA-N 360.822 4.328 0 30 FIAC CCCN(CCC)C[C@]1(C)CN(C)[C@@H](C)C[C@@]1(OC(C)=O)c1ccccc1 31560763 DRVCNWAHZWZXOL-AJSBUHFISA-N 374.569 4.297 0 30 FIAC O=C(N[C@@H]1CCc2cc(Br)ccc2C1)OCc1ccccc1 2048487703 XNAVHJUKEXASBP-QGZVFWFLSA-N 360.251 4.233 0 30 FIAC CN(CCc1ccccn1)C(=O)c1cccnc1Oc1ccc(Cl)cc1 1033834 QFJVEYAEOPPWQX-UHFFFAOYSA-N 367.836 4.237 0 30 FIAC CC(C)(C)OC(=O)N1C[C@H](c2ccccc2)C(=O)[C@@H](c2ccccc2)C1 642881766 XIJWDRTWPYKNAV-RTBURBONSA-N 351.446 4.374 0 30 FIAC Cc1c(Br)c(C)c(Br)c(O)c1Br 2001558 OXUOISZCFYHEAT-UHFFFAOYSA-N 358.855 4.297 0 30 FIAC Oc1nc(S)nc(C(F)(F)F)c1Cc1ccc(Cl)c(Cl)c1 5176574 HIICDQMNEATDOX-UHFFFAOYSA-N 355.168 4.387 0 30 FIAC COCCCNC(=S)Nc1ccc(Oc2ccc(Cl)cc2)cc1 4347954 LTEVGLRBFCDGCT-UHFFFAOYSA-N 350.871 4.455 0 30 FIAC O=c1[nH]c2sc(-c3ccccc3)cc2c(=O)n1-c1ccc(Cl)cc1 1036442 JHLNDLJMFUMFOU-UHFFFAOYSA-N 354.818 4.061 0 30 FIAC O=c1ccn(-c2ccc(Cl)cc2)nc1-c1ccnc(-c2ccccc2)n1 1047978 SKFBOSIAJBYQMN-UHFFFAOYSA-N 360.804 4.010 0 30 FIAC CCN(CC)CCN(Cc1ccc(Br)cc1)c1ccccn1 33868074 AQNWIRZEJXNCLA-UHFFFAOYSA-N 362.315 4.193 0 30 FIAC CC(C)(C)c1cc(C2=NN[C@@](O)(C(F)(F)F)C2)c2c(c1)C(C)(C)CC2 4365045 YCOPXBZIHKZNDB-SFHVURJKSA-N 354.416 4.156 0 30 FIAC COc1ccc2c(C3CCN(C(=O)OCc4ccccc4)CC3)noc2c1 65743223 NHMMJHHJXWPHHV-UHFFFAOYSA-N 366.417 4.353 0 30 FIAC in-vitro CC(C)(C)OC(=O)N1CCC(COc2ccc(C(F)(F)F)cn2)CC1 39954040 ZGEOVEHQSNXUQO-UHFFFAOYSA-N 360.376 4.126 0 30 FIAC CC1=NC(=O)[C@](CCN(C(C)C)C(C)C)(c2ccccc2)[C@H]2CCCCN12 28755844 QAHRRCMLXFLZTF-FYYLOGMGSA-N 369.553 4.246 0 30 FIAC in-man CCCCOP(=O)(NC(=O)C(Cl)(Cl)Cl)OCCCC 3631251 FGWVWHHVAIIXGY-UHFFFAOYSA-N 354.598 4.214 0 30 FIAC CC(C)(C)OC(=O)N[C@H](Cc1ccc(-c2cccc(F)c2)cc1)C(=O)O 44299021 OWGSHJLAFZAPRN-QGZVFWFLSA-N 359.397 4.013 0 30 FIAC O=C(c1cccs1)N1CCC(c2nc(-c3ccc(Cl)cc3)no2)CC1 1046707 VJPFOEYXSZBIHJ-UHFFFAOYSA-N 373.865 4.471 0 30 FIAC COc1ccc(CC(O)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1 37625936 XZKJJZRDNXWVLH-UHFFFAOYSA-N 364.441 4.191 0 30 FIAC BrC(Br)(Br)c1noc2ccccc12 39200236 JEDAWEFBJBCLTA-UHFFFAOYSA-N 369.838 4.123 0 30 FIAC O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCC1 88048715 JERZVJBCJPCNQU-UHFFFAOYSA-N 365.429 4.170 0 30 FIAC O=C(O)[C@H]1CN(Cc2ccccc2)C[C@H]1c1cccc(Cl)c1Cl 309604271 FIWHLPSQAIMFCC-GJZGRUSLSA-N 350.245 4.294 0 30 FIAC CCOC(=O)c1cnc2c(c(C)nn2C)c1Sc1ccc(Cl)cc1 1037609 UXLUCBYABDWECY-UHFFFAOYSA-N 361.854 4.258 0 30 FIAC CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3C(=O)C[C@]4(C)C(=O)CC[C@@H]4[C@H]3CC[C@@]2(C)C1 252428563 MOXRJXFVWKQBKQ-MRPACDMDSA-N 360.494 4.099 0 30 FIAC O=S(=O)(c1ccccc1)n1ccc2c(Br)cc(Cl)cc21 575447671 RFFZUKDMIAHNER-UHFFFAOYSA-N 370.655 4.294 0 30 FIAC CCOC(=O)c1ccc(N2C[C@@H]3CCCCN3[C@@H]2c2ccccc2)cc1 4299710 IUKCBZVVAUOCOM-SFTDATJTSA-N 350.462 4.237 0 30 FIAC CCOC(=O)c1ccccc1[C@H](C)NCc1ccc(Br)cc1 1772820876 XOAOPTAGKXUHBX-ZDUSSCGKSA-N 362.267 4.477 0 30 FIAC CCN(C(=O)c1c(C(F)(F)F)ccnc1NC)c1c(C)cccc1C 20458671 AQONETCPOYBSBA-UHFFFAOYSA-N 351.372 4.426 0 30 FIAC CN(C)C(=O)Oc1cccc(NC(=O)c2cc(Cl)cc(Cl)c2)c1 1034956 XMYWEQMGTRXGJK-UHFFFAOYSA-N 353.205 4.306 0 30 FIAC Cc1cc(Br)cc(Br)c1[S@](=O)C(F)(F)F 90548733 QPAGZIQQBITHDX-OAHLLOKOSA-N 365.996 4.147 0 30 FIAC CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc(Cl)cc(Cl)n1 238790232 NZGLVAGQMLQBQL-UHFFFAOYSA-N 364.229 4.460 0 30 FIAC C[C@H]1CC[C@@H](C(=O)O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 307453539 SPZXSRMTHPANFO-LSDHHAIUSA-N 365.429 4.121 0 30 FIAC CCC[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 70125082 JJDVDOMASOCGOV-OAQYLSRUSA-N 353.418 4.169 0 30 FIAC Cc1cccc2c(SCC(=O)NC(C)C)nc(-c3ccc(F)cc3)nc12 1367480 ZQMAFHLPOIYJSD-UHFFFAOYSA-N 369.465 4.361 0 30 FIAC CCCCOC(=O)c1ccc(Nc2nc3ccc(C)cc3c(=O)o2)cc1 21993055 OGKPWJCQRPMWFU-UHFFFAOYSA-N 352.390 4.197 0 30 FIAC CC(C)(F)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 757173516 ADWVMTICITYHRE-SFHVURJKSA-N 371.408 4.117 0 30 FIAC Cc1nc2ccccn2c1-c1ccnn1C(=O)c1ccc(C(F)(F)F)cc1 1031647 WSAPOOOIXRUZAX-UHFFFAOYSA-N 370.334 4.214 0 30 FIAC CC(=O)Nc1ccc(S(=O)(=O)Oc2c(Cl)cc(C)cc2Cl)cc1 3131817 UQAMXTVWNWNHKS-UHFFFAOYSA-N 374.245 4.028 0 30 FIAC O=C(Nc1ccccc1)c1cc(Br)c(Br)cc1O 6096835 NLQGPXRZRKLYEC-UHFFFAOYSA-N 371.028 4.170 0 30 FIAC O=C1C(=NO)c2cc(Cl)ccc2N1Cc1ccc(Cl)c(Cl)c1 254763704 YXUGDGFGZIMQTJ-UHFFFAOYSA-N 355.608 4.372 0 30 FIAC O=C(SCc1ccco1)c1csc([C@@H]2COc3ccccc3O2)n1 1039136 MOXDUFKMSKOCFC-HNNXBMFYSA-N 359.428 4.322 0 30 FIAC Cc1cc(-c2nc(-c3ccnn3C(=O)Nc3ccccc3)cs2)no1 1031919 CQSYMUCKTCUEKT-UHFFFAOYSA-N 351.391 4.050 0 30 FIAC CC(C)(C)OC(=O)NC1CCN(C(=O)Nc2ccc(F)c(Cl)c2)CC1 1036025 DBLGFYPUPNSTRJ-UHFFFAOYSA-N 371.840 4.000 0 30 FIAC Cn1c(CSc2cccs2)nnc1SCC(=O)c1ccccc1 1038398 HWTFEWAFOXYSJU-UHFFFAOYSA-N 361.517 4.144 0 30 FIAC O=C(CC(=O)c1cc(Br)ccc1O)c1ccc(Cl)cc1 196531834 ZENXQGWUPXALNC-UHFFFAOYSA-N 353.599 4.264 0 30 FIAC Cc1cc(-c2onc(C)c2C(=O)Nc2ccc(C(F)(F)F)cc2)no1 1047730 NQUFLAXAPDKKJB-UHFFFAOYSA-N 351.284 4.218 0 30 FIAC O=S(=O)(NCc1csc(-c2cccs2)n1)c1ccc(Cl)cc1 1034811 MMZPFRDPFBXABJ-UHFFFAOYSA-N 370.908 4.004 0 30 FIAC Cc1ccc(C(=O)[C@@H](C)S(=O)(=O)c2ccc(Cl)cc2)cc1Cl 1038939 IVLIGSJHPSNMJY-LLVKDONJSA-N 357.258 4.347 0 30 FIAC CC(C)c1ccc(NNS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1 1047241 ZUHUUBABKNXABT-UHFFFAOYSA-N 359.278 4.422 0 30 FIAC CCCc1c(C(=O)Nc2cc(C(C)(C)C)on2)cnn1-c1ccccc1 1032253 USOVZFLINHPQKW-UHFFFAOYSA-N 352.438 4.363 0 30 FIAC CN(C)c1cccc2c1c(NC(=O)c1cc(Cl)sc1Cl)nn2C 1033428 BXQPNHUVMNDTJH-UHFFFAOYSA-N 369.277 4.260 0 30 FIAC CCCC[C@H](CC)COC(=O)C[C@@H](O)C(=O)OC[C@H](CC)CCCC 256080545 ZDVFAKWEMOAQQR-RCCFBDPRSA-N 358.519 4.257 0 30 FIAC CC(C)(C)OC(=O)N(Cc1ccccc1)C1CCC2(CC1)CC[C@@H](CN)O2 953075636 KGXQSLGKTICISG-LVIWNVNYSA-N 374.525 4.243 0 30 FIAC O=C(CCn1c(=O)oc2ccccc21)Sc1ccc(C(F)(F)F)cc1 1047626 RCRHITGHRHVKBB-UHFFFAOYSA-N 367.348 4.322 0 30 FIAC CCN(CC)CCNC[C@@H](C[C@H]1CCCO1)c1cccc2ccccc12 22860910 DHUFYYDRRUUDRV-NHCUHLMSSA-N 354.538 4.424 0 30 FIAC CCc1cc(N(C)c2nc3c(Cl)ccc(Cl)c3o2)c(=O)[nH]c1C 145932559 XQDUXNHQJNZCOP-UHFFFAOYSA-N 352.221 4.462 0 30 FIAC CC(C)CC[C@H](C(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21 1081289972 CMONSGGAOPGLJR-LJQANCHMSA-N 352.430 4.479 0 30 FIAC Cn1c2ccc(Br)cc2c(=O)c2cc(Br)ccc21 32289602 JVILQLLOKMSADY-UHFFFAOYSA-N 367.040 4.217 0 30 FIAC Cc1cccc2[nH]c(=S)n(-c3ccc(OC(F)(F)F)cc3)c(=O)c12 4337659 YGLGLDWRSROXLI-UHFFFAOYSA-N 352.337 4.255 0 30 FIAC CC(C)(C)NC(=O)[C@@H]1CC[C@H]2[C@@H]3CC=C4NC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 66331841 IHYQEUFHHYXVFL-JYAQHJJYSA-N 372.553 4.164 0 30 FIAC CCOC(=O)c1cccc(CN[C@H](C)c2cccc(Br)c2)c1 1772820839 GVZWVTFVNHAEQA-CYBMUJFWSA-N 362.267 4.477 0 30 FIAC O=S(=O)(c1ccc(-c2cnco2)cc1)N1CCC[C@@H]1c1ccc(F)cc1 1025451 XOOUJXMJLMQFKF-GOSISDBHSA-N 372.421 4.007 0 30 FIAC Cc1cc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)n(C)n1 1037266 KYXNDRZEOFZKPW-UHFFFAOYSA-N 365.220 4.251 0 30 FIAC COc1ccc(CSC2=NCN([C@@H]3C[C@@H](C)CC(C)(C)C3)CN2)cc1 4365415 HIFPBIJDJXXNPN-NVXWUHKLSA-N 361.555 4.319 0 30 FIAC CC(=O)O[C@@H]1C[C@H](C)[C@@H]2C[C@@H]2C2=C(COC2=O)[C@@H]1[C@@H](C)CCC=C(C)C 256436287 OGYMASQTERCZQQ-MKUUBOLKSA-N 360.494 4.446 0 30 FIAC CC(=O)Nc1ccc(C2=N/C(=C\c3cccc4ccccc34)C(=O)O2)cc1 4709187 CIOWRCLXWINIRB-MOSHPQCFSA-N 356.381 4.143 0 30 FIAC Cc1cccc(C)c1N(CCN1CCCCC1)C(=O)Cc1ccccc1 2017422 CUEURHBZCLMUCD-UHFFFAOYSA-N 350.506 4.365 0 30 FIAC CCc1ccc2nc(-c3ccccc3)nc(SCC(=O)N(C)C)c2c1 6359306 DOOMFFPHCJKVKO-UHFFFAOYSA-N 351.475 4.040 0 30 FIAC Clc1ncc(I)c2cc(Br)ccc12 96854361 ZOSCPBKYCVXMNA-UHFFFAOYSA-N 368.399 4.255 0 30 FIAC C/C=C(\C)c1nc2c(Br)cc(Br)cc2c(=O)o1 1033124 YUDKNTHOFQFMKF-ZZXKWVIFSA-N 359.017 4.136 0 30 FIAC O=C(O)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1cccc(Cl)c1Cl 203646530 FIWHLPSQAIMFCC-LSDHHAIUSA-N 350.245 4.294 0 30 FIAC Cc1ccc(S(=O)(=O)N[C@H]2CCC=C[C@H]2c2c[nH]c3ccccc23)cc1 207611745 FELGMLDECPNSPJ-RXVVDRJESA-N 366.486 4.257 0 30 FIAC CC1=NCCCN1C(=O)c1c(-c2c(Cl)cccc2Cl)noc1C 20413036 AEYFZIKOESEOEJ-UHFFFAOYSA-N 352.221 4.221 0 30 FIAC CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3C(=O)C[C@]4(C)C(=O)CC[C@@H]4[C@@H]3CC[C@@]2(C)C1 253497806 MOXRJXFVWKQBKQ-KYVGTCSPSA-N 360.494 4.099 0 30 FIAC CC(C)(C)OC(=O)N1CCC(OC2=CCN(Cc3ccccc3)CC2)CC1 396155037 FPUNGXUQKCYSLL-UHFFFAOYSA-N 372.509 4.192 0 30 FIAC O=C(O)[C@@H]1CN(Cc2ccccc2)C[C@@H]1c1cccc(Cl)c1Cl 117459450 FIWHLPSQAIMFCC-HUUCEWRRSA-N 350.245 4.294 0 30 FIAC FC(F)(F)COc1ccc(-c2nnc(SCc3ccccc3)o2)cn1 3138429 KOPCTAFDAJUFTD-UHFFFAOYSA-N 367.352 4.365 0 30 FIAC CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3C(=O)C[C@]4(C)C(=O)CC[C@H]4[C@H]3CC[C@@]2(C)C1 253497885 MOXRJXFVWKQBKQ-SQADWVCESA-N 360.494 4.099 0 30 FIAC CC(C)(C)c1ccc(-c2noc(CCn3c(=O)oc4ccccc43)n2)cc1 1047622 SIVBISHYTZVEOW-UHFFFAOYSA-N 363.417 4.185 0 30 FIAC O=C(O)COc1ccc(C(=O)c2ccc(Cl)cc2)c(Cl)c1Cl 33605178 NWMCYHHRDSLUGY-UHFFFAOYSA-N 359.592 4.341 0 30 FIAC COc1ccc(-c2c(C(F)(F)F)nn3c(=O)cc(C(C)(C)C)[nH]c23)cc1 100233487 QNXQZCAPDMIAJQ-UHFFFAOYSA-N 365.355 4.015 0 30 FIAC O=C(NC(=S)Nc1ccccc1OC(F)(F)F)Oc1ccccc1 1038238 KNLVNGPNCBGLNA-UHFFFAOYSA-N 356.325 4.071 0 30 FIAC CCCN(CCC)C[C@]1(C)CN(C)[C@H](C)C[C@@]1(OC(C)=O)c1ccccc1 255970065 DRVCNWAHZWZXOL-WTIAFYNJSA-N 374.569 4.297 0 30 FIAC CCOC(=O)c1cccc([C@@H](C)NCc2ccccc2Br)c1 1772820829 BAFAWHPPCMGHOF-CYBMUJFWSA-N 362.267 4.477 0 30 FIAC Cn1c(SC[C@H](O)c2ccccc2)nnc1-c1ccc2ccccc2c1 1033300 QXHJNIHRJKFPMQ-IBGZPJMESA-N 361.470 4.461 0 30 FIAC Cc1cc(-n2c(=S)[nH]c3sc(C)c(C)c3c2=O)n(-c2ccccc2)n1 1036188 SOACDETYRRJVAX-UHFFFAOYSA-N 368.487 4.221 0 30 FIAC CCOC(=O)[C@H](C)N(Cc1ccccc1)C(=O)Nc1ccc(Cl)cc1 3170930 AHTYXUJQRMUNGQ-AWEZNQCLSA-N 360.841 4.326 0 30 FIAC CC1(C)CC(=O)C(C)(C)c2ccc(NC(=O)c3ccc(C(=O)O)cc3)cc21 22061790 HKWXTAAIQIWIKN-UHFFFAOYSA-N 365.429 4.165 0 30 FIAC in-vitro O=C(NN=Cc1ccc([N+](=O)[O-])cc1)[C@@H](CC1CCCCC1)n1cccc1 254825080 ZTILCTJOWNGSAW-LJQANCHMSA-N 368.437 4.058 0 30 FIAC COc1ccc(C(=O)N2CCc3c([nH]c4ccccc34)[C@H]2C(F)(F)F)cc1 1039541 BQTPANGKDZIFAG-SFHVURJKSA-N 374.362 4.478 0 30 FIAC O=C(NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)c1nn(CCCCF)c2ccccc12 2265384840 CBDPDVXPZYOIRM-JUULQMJNSA-N 369.484 4.485 0 30 FIAC CC(C)(C)OC(=O)N1CCC([C@H](O)c2cccc(Br)c2)CC1 697364325 HVZTWDMTZOKDAS-HNNXBMFYSA-N 370.287 4.130 0 30 FIAC CC(C)(C)n1nc([C@H]2CC[C@H](O)C2)cc1NC(=O)OCc1ccccc1 2114851036 XAKMHSGRYJJSDE-HOTGVXAUSA-N 357.454 4.015 0 30 FIAC COC(=O)c1ccc(CSc2nnc(C=Cc3ccccc3)o2)cc1 2265270054 FVKMKXOCFNPRLF-UHFFFAOYSA-N 352.415 4.319 0 30 FIAC Cc1nc(C(=O)Nc2ccc3c(c2)ncn3C)c(-c2ccc(F)cc2)s1 888104021 VFFZCTHBDKCGMS-UHFFFAOYSA-N 366.421 4.397 0 30 FIAC Clc1ccc2c(c1)N(CCCN1CCNCC1)c1ccccc1S2 22056366 ZWIQAXTYRCAVFE-UHFFFAOYSA-N 359.926 4.238 0 30 FIAC in-vitro O=S(=O)(O)c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1 1848527 DHRZHJZKNWAIJE-UHFFFAOYSA-N 353.443 4.140 0 30 FIAC C[C@H](CCCC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 122540914 FIRUBOXPRAQATF-CQSZACIVSA-N 353.418 4.169 0 30 FIAC O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccc2c(c1)OCCO2 1033254 ZGAMADONEDUMKN-UHFFFAOYSA-N 354.284 4.000 0 30 FIAC CC[C@H](C(=O)OCCOCCN(CC)CC)c1ccc(CC(C)C)cc1 33605092 IWCUIKPFNBGDGZ-NRFANRHFSA-N 363.542 4.280 0 30 FIAC O=C(O)CCCC(=O)Nc1ccc(Oc2cccc(C(F)(F)F)c2)nc1 4334094 XJGAERGPFUNACK-UHFFFAOYSA-N 368.311 4.086 0 30 FIAC O=C(O)[C@@H]1CN(C(=O)c2ccccc2)[C@H](c2ccccc2)[C@@H]1c1ccccc1 198704150 BRXKMFNGHHIPPN-YPAWHYETSA-N 371.436 4.368 0 30 FIAC Cc1cc(S(=O)(=O)N[C@@H]2C(C)(C)[C@H]3CC[C@@]2(C)C3)c(C)cc1Cl 215716741 PNHUNOCWMVLGEX-XCRHUMRWSA-N 355.931 4.450 0 30 FIAC Cn1c(SCC(=O)c2cc(Cl)c(Cl)s2)nnc1-c1ccco1 4324760 OLNYYEKBWLYNOR-UHFFFAOYSA-N 374.274 4.418 0 30 FIAC Cc1ccc2[nH]c(=S)n(-c3ccc(Br)cc3C)c(=O)c2c1 1045786 XJMJGUIBHRQHCC-UHFFFAOYSA-N 361.264 4.428 0 30 FIAC BrC1=CC=C[C@@H]2O[C@H](c3ccc(Br)cc3)O[C@H]12 2265352103 QNVVYKXKTSNGIZ-XQQFMLRXSA-N 358.029 4.080 0 30 FIAC Cc1nnsc1-c1onc(C)c1C(=O)Nc1cc(Cl)cc(Cl)c1 1047765 SUWLUEUYSRLBST-UHFFFAOYSA-N 369.233 4.369 0 30 FIAC CCOC(=O)c1cnc2ccc(OC)cc2c1NCc1ccc(F)cc1 19124419 JHUWPFNNMANRBV-UHFFFAOYSA-N 354.381 4.171 0 30 FIAC CC(C)(C)OC(=O)N1C[C@H]2CC[C@H]1CN2c1ccc(Br)cc1 1535645782 LDRQAJXMYOUQBV-CABCVRRESA-N 367.287 4.037 0 30 FIAC CC(C)S(=O)(=O)c1csc(NC(=O)Nc2ccc(Cl)cc2)c1 1037756 CBNORIJRGHLXJV-UHFFFAOYSA-N 358.872 4.228 0 30 FIAC CON=C(CNC(=O)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1 254873416 LTBQJSHMSNTUKE-UHFFFAOYSA-N 371.651 4.427 0 30 FIAC CC(C)[C@@H](C(=O)O)[C@@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21 306895095 ZQHBZIFNOWTQGR-JLTOFOAXSA-N 367.445 4.270 0 30 FIAC Cc1nccn1C(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O 5116501 WHFCBWCUSWCPQU-UHFFFAOYSA-N 368.003 4.192 0 30 FIAC O=C(Nc1cncc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 70915664 SPHRRZPTPCYNCF-UHFFFAOYSA-N 360.369 4.141 0 30 FIAC O=C(CSCc1csc2ccccc12)NCc1ccc2c(c1)OCO2 1032882 IGIRISUZHNXABH-UHFFFAOYSA-N 371.483 4.180 0 30 FIAC CCN(CC)CCCO[C@]1(C)C(=O)N(Cc2ccccc2)c2ccccc21 2009421 UHSQRFYPOMOISK-QHCPKHFHSA-N 366.505 4.197 0 30 FIAC O=C(NC(=O)c1ccc(OC(F)F)cc1)Nc1cccc(C(F)(F)F)c1 1035754 KYUKXNDIULLPDU-UHFFFAOYSA-N 374.265 4.269 0 30 FIAC COc1ccccc1N1CCN(C(=O)Nc2cccc(Cl)c2C)CC1 1046548 SYMFQFOKPJBGQP-UHFFFAOYSA-N 359.857 4.011 0 30 FIAC CCN(CC)CCCO[C@@]1(C)C(=O)N(Cc2ccccc2)c2ccccc21 2009422 UHSQRFYPOMOISK-HSZRJFAPSA-N 366.505 4.197 0 30 FIAC O=C1CCCC[C@@]1(CCN1CCCCCC1)C(=O)OCc1ccccc1 607709 JGAVKVSEQOCHBG-QFIPXVFZSA-N 357.494 4.125 0 30 FIAC in-man CCc1ccc2[nH]c(C(=O)Nc3ccc(Br)c(C)n3)cc2c1 1040343 JSQCLMLJCNXAKC-UHFFFAOYSA-N 358.239 4.449 0 30 FIAC O=C(CSc1nc(-c2ccc(Cl)cc2)cs1)NCc1ccco1 4967235 NHUYNDHYSYHWOO-UHFFFAOYSA-N 364.879 4.465 0 30 FIAC C[C@@](NC(=O)OCC1c2ccccc2-c2ccccc21)(C(=O)O)C1CCC1 306303272 HLQRMGAZRYUSQB-QFIPXVFZSA-N 365.429 4.169 0 30 FIAC O=C(Nc1ccccc1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 1030468 VLJUTPWUXJULGI-UHFFFAOYSA-N 365.355 4.186 0 30 FIAC O=S(=O)(Nc1ccccc1Cl)c1ccc(-c2ccccn2)s1 1038126 ZFDYVPVXKGHOEH-UHFFFAOYSA-N 350.852 4.264 0 30 FIAC CC(=O)Oc1ccc2c(c1)CC[C@@H]1C2=CC[C@]2(C)[C@H](OC(C)=O)CC[C@H]12 252428670 UESVTJRTUBOKMJ-YSFYHYPLSA-N 354.446 4.309 0 30 FIAC CCOC(=O)c1ccc(N2C[C@H]3CCCCN3[C@@H]2c2ccccc2)cc1 4299711 IUKCBZVVAUOCOM-RTWAWAEBSA-N 350.462 4.237 0 30 FIAC CC1=NN=C(c2cc3c(F)cccc3s2)c2cc3oc(=O)[nH]c3cc2C1 169703948 WNUWGRVHGICCLS-UHFFFAOYSA-N 365.389 4.244 0 30 FIAC Cc1cccc2c(SCC(=O)NC3CC3)nc(-c3ccc(F)cc3)nc12 1367743 OLHSLOFPSOFIIG-UHFFFAOYSA-N 367.449 4.115 0 30 FIAC COc1ccc(-c2c(OC)ccc(CCCO)c2Br)cc1 223756974 MQBSBZUKNPGMRP-UHFFFAOYSA-N 351.240 4.058 0 30 FIAC Cc1nc2nc(-n3c(C)ccc3C)nn2c(C)c1CC=Cc1ccccc1 2265279326 WNUSSGKBDZOXHN-UHFFFAOYSA-N 357.461 4.405 0 30 FIAC CC(C)(C)c1cc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2n1 1040247 QYDZWTMTRWWVIY-UHFFFAOYSA-N 363.339 4.441 0 30 FIAC CN(C[C@H](CCO)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1 34470576 NOWASWVSADZBSZ-HNNXBMFYSA-N 352.261 4.232 0 30 FIAC COC(=O)c1scc(C)c1NC(=O)CSc1ccc(Cl)cc1 1026396 RPVBIPIYSDAXHC-UHFFFAOYSA-N 355.868 4.227 0 30 FIAC CCOC(=O)C(=Cc1cc2c(C)ccc(C)c2nc1Cl)C(=O)OCC 32099790 HDFBWYYVLRGHMU-UHFFFAOYSA-N 361.825 4.015 0 30 FIAC CC[C@H](C(=O)O)N(CC)C(=O)OCC1c2ccccc2-c2ccccc21 226787532 WVQNWOMJYRUQED-LJQANCHMSA-N 353.418 4.121 0 30 FIAC O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 2585780 DECDLOOOTXDBDY-UHFFFAOYSA-N 360.369 4.141 0 30 FIAC Clc1cc(Br)c(Cl)c(I)c1 263620172 MOJKXTVPBWPUNS-UHFFFAOYSA-N 351.796 4.361 0 30 FIAC O=C(O)CCC(=NNc1ncc(C(F)(F)F)cc1Cl)c1ccccc1 254295821 RFFQJWDKJXBUPB-UHFFFAOYSA-N 371.746 4.435 0 30 FIAC CC1(C)C=Cc2c(cc(O)c3c(=O)cc(Oc4ccc(O)cc4)oc23)O1 299835305 XWLMKXLXTCJNHF-UHFFFAOYSA-N 352.342 4.181 0 30 FIAC CC(=O)Nc1c(-c2cccc(C(F)(F)F)c2)c(C(F)(F)F)nn1C 1028578 NHRUKVYEJWIRGA-UHFFFAOYSA-N 351.250 4.083 0 30 FIAC O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2cccc(Cl)c21 102247232 DQGXAHGVEFEQOF-UHFFFAOYSA-N 366.756 4.319 0 30 FIAC O=C(O)C(C(=O)O)[C@H](Cc1ccccc1)c1ccc(-c2ccccc2)cc1 6096607 QUFVZWVTYPOLSK-HXUWFJFHSA-N 360.409 4.465 0 30 FIAC Oc1ccc(Cc2cc(Cl)cc(Cc3ccc(O)cc3O)c2O)c(O)c1 6092101 FXNREMQIVSLLHN-UHFFFAOYSA-N 372.804 4.050 0 30 FIAC CSCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1 585309 QNAQGVPVIBDJFC-UHFFFAOYSA-N 368.546 4.090 0 30 FIAC C[C@]12CC[C@@H]3[C@@H]([C@H]4C[C@H]4C4=CC(=O)CC[C@@]43C)[C@H]1[C@@H]1C[C@@H]1[C@@]21CCC(=O)O1 26500865 METQSPRSQINEEU-VIMWQGDXSA-N 366.501 4.306 0 30 FIAC CC(C)(C)OC(=O)NC1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 1036022 XSICHYPLRKSTCA-UHFFFAOYSA-N 373.280 4.123 0 30 FIAC O=C(CCN1CCN(CC=Cc2ccccc2)CC1)c1ccc(Cl)cc1 2265279689 UKKLPCUQNNNKFA-UHFFFAOYSA-N 368.908 4.244 0 30 FIAC COc1cc2c(cc1OC)/C(=C/c1ccc(OC(F)(F)F)cc1)C(=O)N2 4709912 DKDHRTWHNGTJCE-QPEQYQDCSA-N 365.307 4.095 0 30 FIAC Cc1ccc2nc(SCC(=O)C(C)(C)C)n(-c3ccccc3)c(=O)c2c1 4377873 XUPKMDHYXRWBFL-UHFFFAOYSA-N 366.486 4.401 0 30 FIAC ON=C1c2ccccc2-c2nnc(-c3ccc(Br)cc3)cc21 254516198 CCZHGEIXGDDLPX-UHFFFAOYSA-N 352.191 4.113 0 30 FIAC O=C1c2cccc3c(N4CCSCC4)ccc(c23)C(=O)N1c1ccccc1 1037114 UMPDELKAUIVXCR-UHFFFAOYSA-N 374.465 4.194 0 30 FIAC COC(=O)CSCCc1nc(-c2ccc(C(F)(F)F)cc2)cs1 4390726 ARTVHRXBHLQJHI-UHFFFAOYSA-N 361.410 4.278 0 30 FIAC O=C(Nc1cc(Cl)cc(Cl)c1)N1CCN(Cc2ccccc2)CC1 19834795 SZPVEYUZNCAOOQ-UHFFFAOYSA-N 364.276 4.343 0 30 FIAC O=C1C[C@@H](c2ccccc2)N(c2ccc(Cl)cc2Cl)C(=S)N1 1042355 HNDDERLWLXDIPB-AWEZNQCLSA-N 351.258 4.346 0 30 FIAC COc1cccc([C@](O)(CC(=O)O)c2ccc(-c3ccc(F)cc3)cc2)c1 95832015 GWQDPANFKIHOSP-QFIPXVFZSA-N 366.388 4.212 0 30 FIAC Cc1nc(C)c(-c2nnc(S)n2-c2ccccc2C(F)(F)F)s1 1047391 JBNKNOWWZLRDOP-UHFFFAOYSA-N 356.398 4.315 0 30 FIAC Cc1nnsc1C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 1048657 DBYMLLCEOSIDFZ-UHFFFAOYSA-N 355.263 4.136 0 30 FIAC C[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc(Cl)c(Cl)cc1Cl 2515985 GQSWVXZEPUAZON-ZETCQYMHSA-N 368.644 4.465 0 30 FIAC C[C@H]1CN(C(=O)OCc2ccccc2)[C@]12CCCN(C(=O)OC(C)(C)C)C2 117620148 KWRUZYGUKYSNEV-KKSFZXQISA-N 374.481 4.045 0 30 FIAC CC(C)(C)c1ccc(C(=O)N2CCN(c3cccc4[nH]ccc34)CC2)cc1 1042154 SQKAKDPZKGGJJG-UHFFFAOYSA-N 361.489 4.428 0 30 FIAC O=C1NC(=O)C(=Cc2ccc(-c3ccc(C(F)(F)F)cn3)cc2)S1 2265279541 LTRLOXIHSVIOQT-UHFFFAOYSA-N 350.321 4.091 0 30 FIAC Cc1nn(S(=O)(=O)c2ccccc2)c(C)c1Oc1ccc(Cl)cc1 1031958 IWECRZTVYSQUBL-UHFFFAOYSA-N 362.838 4.183 0 30 FIAC CC1=C(C(=O)OC(C)(C)C)[C@@H](c2ccc3ccccc3c2)NC(=O)N1C 1044181 OQHBQTFKATZSGL-GOSISDBHSA-N 352.434 4.152 0 30 FIAC Cc1onc(-c2ccccc2Cl)c1NC(=O)NCCc1ccncc1 3153708 HQWZSAMZJFKUIY-UHFFFAOYSA-N 356.813 4.063 0 30 FIAC Cc1nc(-c2ccc(O)cc2)nc(OCCCN2CCCCC2)c1Cl 1776031842 DWMXOHFJNKUDPZ-UHFFFAOYSA-N 361.873 4.066 0 30 FIAC CC(=O)Nc1ccc(C(C)(C)C)cc1NC(=O)C(Cl)(Cl)Cl 1042746 BRHLOQRHHOSFJO-UHFFFAOYSA-N 351.661 4.251 0 30 FIAC COc1ccc(COC(=O)c2ccc(OCc3ccccc3)cc2O)cc1 2265356028 MOCBGSKVRIMTKN-UHFFFAOYSA-N 364.397 4.337 0 30 FIAC COc1cccc(C(=O)Nc2nc(SCc3ccc(Cl)cc3)n[nH]2)c1 7794914 CHHCUUYTYXGXNN-UHFFFAOYSA-N 374.853 4.011 0 30 FIAC FC(F)(F)Oc1ccccc1NC(=S)NCc1ccc2c(c1)CCO2 1046796 UUOZVBFBWHZRMW-UHFFFAOYSA-N 368.380 4.007 0 30 FIAC Cn1cc(NC(=O)Nc2ccc(C(F)(F)F)cc2)c(C(F)(F)F)n1 1026282 WJVRLYHLGYVYCZ-UHFFFAOYSA-N 352.238 4.102 0 30 FIAC O=C(SCc1ccco1)c1csc([C@H]2COc3ccccc3O2)n1 2142735 MOXDUFKMSKOCFC-OAHLLOKOSA-N 359.428 4.322 0 30 FIAC CC1(C)CCc2cc(CN3CCN(c4ccc(F)cc4)CC3)ccc2O1 4307647 XIJBGTLKQFJILS-UHFFFAOYSA-N 354.469 4.252 0 30 FIAC CCOc1ccc2c3c(ccc(OC)c13)C(=O)N(Cc1ccccc1)C2=O 5863627 ZAGFAVZXMJYQOE-UHFFFAOYSA-N 361.397 4.043 0 30 FIAC O=S(=O)(c1cccc(C(F)(F)F)c1)N1CC=C(c2ccccc2)CC1 1025561 QQNZRZTVDAEHPV-UHFFFAOYSA-N 367.392 4.183 0 30 FIAC Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CCSCC1 1048874 XFAWYPGMVGUXMX-UHFFFAOYSA-N 357.262 4.146 0 30 FIAC COc1ccc2c(c1)Sc1ccc(Cl)cc1[C@H](N1CCNCC1)C2 22594503 XZXWKYLSUJLBNZ-QGZVFWFLSA-N 360.910 4.002 0 30 FIAC O=S(=O)(c1ccc(-c2cnco2)cc1)N1CCC[C@H]1c1ccc(F)cc1 1025445 XOOUJXMJLMQFKF-SFHVURJKSA-N 372.421 4.007 0 30 FIAC COc1ccc(OC)c(NC(=O)Nc2ccc(OC(F)(F)F)cc2)c1 1026569 VRWYCFVSPVXHQG-UHFFFAOYSA-N 356.300 4.246 0 30 FIAC O=C1C(=NO)c2cc(Cl)ccc2N1Cc1cccc(C(F)(F)F)c1 254303789 PMRVYJJTBWWPCD-UHFFFAOYSA-N 354.715 4.084 0 30 FIAC O=S(=O)(O)c1cccc(CN(Cc2ccccc2)c2ccccc2)c1 211834325 WMNHEVQCXUKJPT-UHFFFAOYSA-N 353.443 4.140 0 30 FIAC Cc1c(Cl)cc(F)cc1S(=O)(=O)N1CC=C(c2ccccc2)CC1 1025577 ONHYPWGZEHSBJS-UHFFFAOYSA-N 365.857 4.266 0 30 FIAC C[C@@H](CCNC(=O)OCC1c2ccccc2-c2ccccc21)CC(=O)O 306726611 ZONNECIESUVLEW-AWEZNQCLSA-N 353.418 4.026 0 30 FIAC COc1cc(C(F)(F)F)c(C(=O)N(C)Cc2ccccc2Cl)cn1 1042943 WCESWFGULUBJHQ-UHFFFAOYSA-N 358.747 4.035 0 30 FIAC O=C(NCc1ccc(-c2csnn2)cc1)c1ccccc1C(F)(F)F 1035015 MZHPSFSKBZCXDT-UHFFFAOYSA-N 363.364 4.154 0 30 FIAC O=C(CSc1nc(-c2ccccc2)nc2ccc(Cl)cc12)NC1CC1 1367669 ZEVVHMRCRSZEQH-UHFFFAOYSA-N 369.877 4.321 0 30 FIAC O=C(Nc1cccc(C(F)(F)F)c1)Oc1ccccc1N1CCOCC1 1033373 WQXQSHGFROXCRH-UHFFFAOYSA-N 366.339 4.153 0 30 FIAC CN1[C@@H]2CC[C@H](OC(=O)C(F)(c3ccccc3)c3ccccc3)[C@H]1CC2 33891388 PXPFOIYLNCPFCA-ZCNNSNEGSA-N 353.437 4.068 0 30 FIAC COc1ccc(NC(C)=O)c(NC(=O)c2ccc(Cl)cc2Cl)c1 1026629 BCORQCPQWMFOPD-UHFFFAOYSA-N 353.205 4.213 0 30 FIAC O=C(CSCc1c(F)cccc1Cl)c1ccc2c(c1)OCCO2 4395000 DMUNFBICRMTZSR-UHFFFAOYSA-N 352.814 4.366 0 30 FIAC Cn1c(=O)c(Cc2ccccc2)c(OC(=O)c2ccccc2)c2ccccc21 1041349 HHKFMGREUIQYBA-UHFFFAOYSA-N 369.420 4.349 0 30 FIAC COc1ccc(C(=O)N(C(=O)N(C)C)c2ccc(Cl)c(Cl)c2)cc1 33505723 RGKLVVDHWRAWRO-UHFFFAOYSA-N 367.232 4.330 0 30 FIAC CCOCCN(Cc1ccc(Cl)cc1Cl)C(=O)C(Cl)Cl 95865731 NPQCLIBXYVWAES-UHFFFAOYSA-N 359.080 4.162 0 30 FIAC C[C@H](CCNC(=O)OCC1c2ccccc2-c2ccccc21)CC(=O)O 306726612 ZONNECIESUVLEW-CQSZACIVSA-N 353.418 4.026 0 30 FIAC Cn1c(-c2cc(=O)oc3c4c5c(cc23)CCCN5CCC4)nc2ccccc21 223620224 IAOBEYJKMYOHJY-UHFFFAOYSA-N 371.440 4.046 0 30 FIAC C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1Cc1c(Cl)cccc1Cl 888084956 VZRKYEWZUFOWEE-GFCCVEGCSA-N 359.297 4.435 0 30 FIAC CCOC(=O)/C(C#N)=C/c1ccc(N(C)c2ccc(OCC)cc2)cc1 33953545 PGMSFYPRNSBTIQ-SAPNQHFASA-N 350.418 4.323 0 30 FIAC O=C(Nc1ccc2nsnc2c1)Nc1ccccc1N1CCCCC1 12340892 BQMLQBFCZKXRSV-UHFFFAOYSA-N 353.451 4.326 0 30 FIAC CC(C)n1cc(CCNC(=O)c2cc(C(C)(C)C)n[nH]2)c2ccccc21 888090655 MTCRNOYKRMHQOJ-UHFFFAOYSA-N 352.482 4.215 0 30 FIAC O=C1N(Cc2cccc(Cl)c2)CCN1c1ccc(-c2cn[nH]c2)cc1 950757252 MBMZNISWCQSMJO-UHFFFAOYSA-N 352.825 4.172 0 30 FIAC COc1ccc(NC(=O)NC(=O)[C@@H](C)c2ccc(CC(C)C)cc2)cc1 1046675 IOBRQLDEEPGPCX-HNNXBMFYSA-N 354.450 4.346 0 30 FIAC O=C1CSCC(=O)N1c1csc(C(F)(F)F)c1-c1ccccc1 1039651 DNIPFJXWQZKLET-UHFFFAOYSA-N 357.378 4.040 0 30 FIAC CCCCCCCCC/C=C/C[C@H](CC(=O)O[C@H](C)C(=O)O)C(=O)O 223585618 RJYXNQHUGJEVEO-NFGWICIOSA-N 356.459 4.181 0 30 FIAC O=C(NCCSc1ccc(C(F)(F)F)cn1)c1ccc(Cl)cc1 2144335 HYLDLHGBBLHDTN-UHFFFAOYSA-N 360.788 4.276 0 30 FIAC CC(C)(C)c1nnc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)s1 3120568 GBTOUIBPKKZEFE-UHFFFAOYSA-N 360.361 4.378 0 30 FIAC C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1C[C@@H](Br)C2=O 139719324 CWVMWSZEMZOUPC-NMTBMHBSSA-N 369.343 4.333 0 30 FIAC CN(C)Cc1ccc(CSCCNC(=O)Nc2ccc(Cl)cc2)o1 2163269 RKMXFEYXRBRENH-UHFFFAOYSA-N 367.902 4.050 0 30 FIAC O=C(CNc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 1772715666 JPABEUUJCXVKCD-UHFFFAOYSA-N 373.408 4.152 0 30 FIAC O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cc(-c2ccco2)n[nH]1 1039819 YFIMZPWAQGGCDQ-UHFFFAOYSA-N 352.272 4.212 0 30 FIAC COC(=O)[C@@H](Cc1csc2ccc(Cl)cc12)NC(=O)c1ccccc1 1039929 LMJLEWCIEQBWML-MRXNPFEDSA-N 373.861 4.069 0 30 FIAC C[C@]12CC[C@@H]3[C@@H](CC=C4CC5(CC[C@@]43C)OCCO5)[C@H]1CCC21OCCO1 2265352014 XQKKPTGNGACJSF-XKRYSZRTSA-N 374.521 4.435 0 30 FIAC NCCc1ccc(OCCCCCCCOc2ccc(CCN)cc2)cc1 1503959289 LVKDLVNJILGHAG-UHFFFAOYSA-N 370.537 4.097 0 30 FIAC C/C=C/[C@@H]1[C@@H](C(=O)OCc2c(F)c(F)c(COC)c(F)c2F)C1(C)C 11616678 KVIZNNVXXNFLMU-AIIUZBJTSA-N 360.347 4.281 0 30 FIAC in-man CC(=O)Nc1ccc(C)c(NS(=O)(=O)c2cc(Cl)ccc2Cl)c1 1033026 RLDDSXOMLBFSJJ-UHFFFAOYSA-N 373.261 4.061 0 30 FIAC CC[C@@H]1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@@H]1C(=O)O 958538296 YZATVOIRRXYYKP-VLIAUNLRSA-N 365.429 4.121 0 30 FIAC COC(=O)c1sc(C(C)(C)C)cc1NC(=O)C(Cl)(Cl)Cl 1026241 ORTVUCHJMAXAOM-UHFFFAOYSA-N 358.674 4.141 0 30 FIAC Cc1ccc2cc(-c3nc4ccc(C)c(S(=O)(=O)O)c4s3)ccc2n1 5420019 WXSWCUFLXDRACR-UHFFFAOYSA-N 370.455 4.375 0 30 FIAC COc1ccc(CSC2=NCN([C@@H]3C[C@H](C)CC(C)(C)C3)CN2)cc1 4365416 HIFPBIJDJXXNPN-DOTOQJQBSA-N 361.555 4.319 0 30 FIAC Cc1nc(-c2ccccc2)sc1-c1nnnn1-c1ccc(Cl)cc1 1047690 BNPCCNQBUXJZED-UHFFFAOYSA-N 353.838 4.415 0 30 FIAC C#CCSc1cc(-n2nc3c(c2C)C[C@@H](C#N)CC3)c(F)cc1Cl 238790184 GYOUESXONJUFDE-LBPRGKRZSA-N 359.857 4.327 0 30 FIAC Cc1ccc(NC(=O)Nc2ccccc2C(=O)NCC2CC2)cc1Cl 4325036 XGYZYCJYZWZKOZ-UHFFFAOYSA-N 357.841 4.432 0 30 FIAC CCN(CC)CCNC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C 3169979 BDJOEWWIQUMNBP-UHFFFAOYSA-N 370.280 4.028 0 30 FIAC CCCc1cnc(N2CCN(c3nc4ccc(Cl)cc4s3)CC2)nc1 4324921 XPTJFTOCJZQVFZ-UHFFFAOYSA-N 373.913 4.019 0 30 FIAC CCOC(=O)c1cccc(CN[C@@H](C)c2cccc(Br)c2)c1 1772820840 GVZWVTFVNHAEQA-ZDUSSCGKSA-N 362.267 4.477 0 30 FIAC CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)N(CCO)CCO 135980309 VHFVFDNVBQGNQX-IUQGRGSQSA-N 365.558 4.389 0 30 FIAC COc1ccc(CCNC(=S)Nc2ccc(Cl)cc2C)cc1OC 1041899 XZTPGZDFYRPHIC-UHFFFAOYSA-N 364.898 4.195 0 30 FIAC CNC(=S)N1N=C2c3ccccc3CC[C@H]2[C@@H]1c1ccccc1Cl 13658350 JLXVIIHLNXSRMH-QAPCUYQASA-N 355.894 4.168 0 30 FIAC COc1ccccc1C1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1 1043344 MBQWVQALLKLCDZ-UHFFFAOYSA-N 373.518 4.387 0 30 FIAC CC(C)(C)C(=O)Oc1ccc(C(=O)C=Cc2ccc3c(c2)OCO3)cc1 4118255 HYDVYTNGBKHDER-UHFFFAOYSA-N 352.386 4.263 0 30 FIAC c1ccc(CNCCN2C[C@@H](c3ccccc3)CN2Cc2ccccc2)cc1 33867899 BNWOQGKTTWTKKF-RUZDIDTESA-N 371.528 4.293 0 30 FIAC C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)c1cc(Cl)sc1Cl 1034408 ICLJXNSAJZMRRT-MRVPVSSYSA-N 355.246 4.432 0 30 FIAC O=C(NCCc1ccc(Cl)cc1)c1cccnc1Oc1ccccc1 4300161 XCRIPJZURZEKTK-UHFFFAOYSA-N 352.821 4.500 0 30 FIAC Cc1cc(N)ccc1C(O)(c1ccc(N)cc1C)c1ccccc1Cl 5160073 PBRNBXVTBUODFJ-UHFFFAOYSA-N 352.865 4.405 0 30 FIAC CC(C)(C)OC(=O)NCCc1c[nH]c2c(Br)cc(F)cc12 95616909 RPZBHHNLTWYPCG-UHFFFAOYSA-N 357.223 4.137 0 30 FIAC O=C(O)CSc1nnc(Cl)n1-c1ccc(C2CC2)c2ccccc12 219066786 ZJZDLESGJQYHST-UHFFFAOYSA-N 359.838 4.128 0 30 FIAC COc1ccc(C=NNC(=O)c2cc3c(s2)-c2ccccc2CC3)cc1 12367887 GIMVLNOVKJIASQ-UHFFFAOYSA-N 362.454 4.286 0 30 FIAC O=S(=O)(Oc1ccc(Cl)cc1)c1ccc(-c2ccccn2)s1 6500264 IOOHKJXSMWBEGD-UHFFFAOYSA-N 351.836 4.231 0 30 FIAC O=C(Nc1ccc(F)cc1)Nc1ccc(NC(=O)c2ccccc2O)cc1 1033842 UNVMMKGJWKDZGQ-UHFFFAOYSA-N 365.364 4.428 0 30 FIAC Cc1cc(S(=O)(=O)n2cc(-c3ccccc3)c(C)n2)c(C)cc1Cl 35606102 AGOHNSGHTSGDGO-UHFFFAOYSA-N 360.866 4.366 0 30 FIAC OCCC[C@]1(O)c2ccc(F)cc2Sc2ccc(C(F)(F)F)cc21 38643309 AOUPCZJNJJIMFN-INIZCTEOSA-N 358.356 4.318 0 30 FIAC Cc1nc(-c2ccccn2)nc(SCC(=O)c2ccccc2)c1Cl 1030038 JROKQPJBAXRTQQ-UHFFFAOYSA-N 355.850 4.475 0 30 FIAC C[S@@](=O)(=NC(=S)Nc1ccc(Br)cc1)c1ccccc1 13466222 URCAIOQZOIAKOV-FQEVSTJZSA-N 369.309 4.303 0 30 FIAC COC(=O)[C@]1(C)CCc2c(C)c(OCc3ccccc3)c(C)c(C)c2O1 39029276 HFBIGPUGBNBTJC-QFIPXVFZSA-N 354.446 4.448 0 30 FIAC C[C@@H]1C[C@H](NC(=O)C(=O)Nc2ccc(Cl)cc2Cl)CC(C)(C)C1 3185864 MMCRHYZCKYOZDK-PWSUYJOCSA-N 357.281 4.263 0 30 FIAC Nc1nccc(Oc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)n1 669367221 VDOSRADXTOUVAW-UHFFFAOYSA-N 374.322 4.122 0 30 FIAC FC(F)(F)c1cccc(OCc2noc(C(Cl)(Cl)Cl)n2)c1 2265358136 WMQARIPQVVWVHZ-UHFFFAOYSA-N 361.534 4.494 0 30 FIAC NC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1ccc(Cl)cc1 1027898 IYGFQGBGOZNBHY-UHFFFAOYSA-N 356.834 4.420 0 30 FIAC COc1ccc([C@]2(c3ccccc3)Oc3c(c4ccccc4[nH]c3=O)O2)cc1 196061614 GJORGVGXBHRIKP-QHCPKHFHSA-N 371.392 4.209 0 30 FIAC CNC(=S)N1N=C2c3ccccc3CC[C@@H]2[C@@H]1c1ccccc1Cl 13658353 JLXVIIHLNXSRMH-YJBOKZPZSA-N 355.894 4.168 0 30 FIAC C=CCN1C(=O)C(=Cc2ccccc2)SC1=Nc1cccc([N+](=O)[O-])c1 1462296 SXRKRWONZCOWKI-UHFFFAOYSA-N 365.414 4.385 0 30 FIAC C=CC(=O)Oc1ccc2c(c1)Oc1ccccc1[C@@]21OC(=O)c2ccccc21 96331761 RQOPQCLXTZUQAF-HSZRJFAPSA-N 370.360 4.346 0 30 FIAC Cc1cc(COc2ccc(Oc3ccc(Cl)cc3)cc2)n(O)c(=O)c1 538303 UDYUIWXQUBNDHC-UHFFFAOYSA-N 357.793 4.419 0 30 FIAC in-man O=C(NCc1occc1C(=O)O)OCC1c2ccccc2-c2ccccc21 1535543831 VXQVJHMSQUDGCY-UHFFFAOYSA-N 363.369 4.017 0 30 FIAC CC(C)(C)c1ccc(-n2ncc3c2CCC[C@H]3NC(=O)c2ccccn2)cc1 2265385337 KKOWXCYVWPHMHM-LJQANCHMSA-N 374.488 4.372 0 30 FIAC O=S(=O)(c1ccccc1)n1nccc1C(c1ccccc1)c1ccccc1 4323426 PRNNNOQFUYYMAG-UHFFFAOYSA-N 374.465 4.300 0 30 FIAC O=C(O)CC[C@@H]1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 134394898 AHXAXVGBIUAVOD-OAHLLOKOSA-N 365.429 4.122 0 30 FIAC CCC[C@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 79899890 FILJWOXUKFWXOV-CQSZACIVSA-N 353.418 4.026 0 30 FIAC CC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CC=C4CC5(CC[C@@H]4[C@@H]3CC[C@@]12C)OCCO5 2265351261 APMHFUJTYMGVFI-FLNLFJTMSA-N 360.494 4.234 0 30 FIAC C[C@]12CC[C@@H]3[C@@H](CC=C4CC5(CC[C@@]43C)OCCO5)[C@@H]1CCC21OCCO1 34228742 XQKKPTGNGACJSF-MJCUULBUSA-N 374.521 4.435 0 30 FIAC NC(=O)COc1ccc(C2=Nc3ccccc3N[C@@H](c3ccccc3)C2)cc1 1043913 BYCULGCAVBKLOU-OAQYLSRUSA-N 371.440 4.228 0 30 FIAC Cc1nn(-c2ccccc2)nc1-c1nnc(-c2ccc(C(F)(F)F)cc2)o1 1033945 JGUNETFPEFIXIH-UHFFFAOYSA-N 371.322 4.312 0 30 FIAC CC(C)(C)c1ccc(C(=O)NN=Cc2ccc(OCCCF)cc2)cc1 13142743 MENOYZNZRJKLAK-UHFFFAOYSA-N 356.441 4.486 0 30 FIAC CCN(CC)C(=O)Oc1nnc(SC(C)C)n1-c1ccc(Cl)cc1 1047336 FGCUGFANLCHZDN-UHFFFAOYSA-N 368.890 4.262 0 30 FIAC COc1ccc(NC(=S)N2CCC(c3ccccc3OC)CC2)cc1 1043305 VIZCQBTUKJNTCL-UHFFFAOYSA-N 356.491 4.280 0 30 FIAC O=C(NC1CN(C(c2ccccc2)c2ccccc2)C1)OCc1ccccc1 39952167 DRSCDAWHXMTYHP-UHFFFAOYSA-N 372.468 4.387 0 30 FIAC CC(C)(C)OC(=O)N1CCC([C@H](O)c2ccccc2Br)CC1 888084820 ZNEUSUKTVJGSSO-HNNXBMFYSA-N 370.287 4.130 0 30 FIAC O=C(NC1CCN(Cc2ccccc2)CC1)c1c(Cl)cccc1Cl 4336822 YBHVETPUSQZDTB-UHFFFAOYSA-N 363.288 4.388 0 30 FIAC CCOC(=O)NC(Nc1ccc(Cl)cc1)(C(F)(F)F)C(F)(F)F 4321519 DYCREFJBLDGCTL-UHFFFAOYSA-N 364.673 4.319 0 30 FIAC Cc1c(-c2ccnc(-c3ccccc3)n2)sc2nc(C(F)(F)F)nn12 1035744 GDBYNTYLTOZZQL-UHFFFAOYSA-N 361.352 4.242 0 30 FIAC CC[C@H](C(=O)OCCN1CCO[C@@H](c2ccccc2)[C@@H]1C)c1ccccc1 31623378 BAQKJENAVQLANS-YUXAGFNASA-N 367.489 4.185 0 30 FIAC in-man O=c1cc(NC2CCN(CCCc3ccccc3)CC2)c2ccccc2o1 137239588 HTQQNAVSHXDHTF-UHFFFAOYSA-N 362.473 4.302 0 30 FIAC COc1ccc(NC(=O)c2sc(-c3ccc4c(c3)CCO4)nc2C)cc1 1046800 UARRVSRTVHFKFB-UHFFFAOYSA-N 366.442 4.314 0 30 FIAC COc1ccccc1N1CCN(C(=S)Nc2c(C)cc(C)cc2C)CC1 1046558 CQAXGXKLWMFFFS-UHFFFAOYSA-N 369.534 4.139 0 30 FIAC CCOC(=O)c1cnc2c(c(C)nn2C)c1Sc1cccc(Cl)c1 1037610 LAEOTMHHWKWPNI-UHFFFAOYSA-N 361.854 4.258 0 30 FIAC O=C(c1ccccc1)C1CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1 4390277 SOUYTVMFAYJNRR-UHFFFAOYSA-N 361.363 4.441 0 30 FIAC CC(C)(C)OC(=O)NC1CCN(Cc2c(Cl)cccc2Cl)CC1 71956804 ZNPYEOAFRPNZDN-UHFFFAOYSA-N 359.297 4.483 0 30 FIAC O=c1ccc(C=Cc2ccccc2)nn1Cc1cccc(C(F)(F)F)c1 2265276492 NHGHKIONPSKYMD-UHFFFAOYSA-N 356.347 4.481 0 30 FIAC CC(=O)O[C@@H]1C[C@H](C)[C@@H]2C[C@@H]2C2=C(COC2=O)[C@@H]1[C@H](C)CCC=C(C)C 256436284 OGYMASQTERCZQQ-BMYXNCJNSA-N 360.494 4.446 0 30 FIAC C/C=C/[C@H]1[C@H](C(=O)OCc2c(F)c(F)c(COC)c(F)c2F)C1(C)C 30690597 KVIZNNVXXNFLMU-CYLBZQBVSA-N 360.347 4.281 0 30 FIAC in-man CCOC(=O)c1cc(CC)sc1NC(=S)Nc1ccccc1F 1042595 SKEZIAASLXVETG-UHFFFAOYSA-N 352.456 4.435 0 30 FIAC Cc1cc(C)c2cc(C(=O)NC3CCN(Cc4ccccc4)CC3)[nH]c2c1 4332944 CRHIQHNPQSOTFV-UHFFFAOYSA-N 361.489 4.179 0 30 FIAC c1ccc(-c2cc(C3=Nn4c(nnc4-c4cccs4)SC3)on2)cc1 1034276 FKRMYTURTYGSFH-UHFFFAOYSA-N 365.443 4.020 0 30 FIAC Fc1cccc(Cl)c1Cn1nnc(-c2cccc(C(F)(F)F)c2)n1 1044986 YSHQCYQGEVDELB-UHFFFAOYSA-N 356.710 4.200 0 30 FIAC CON=C[C@H](C)C(=O)c1ccc2c(Br)c(OC)ccc2c1 254622371 KDKDJOQADHYJDM-JTQLQIEISA-N 350.212 4.062 0 30 FIAC Ic1ccc(OCc2cccc3cccnc23)cc1 10856435 LQMSNRSTHJSBTG-UHFFFAOYSA-N 361.182 4.418 0 30 FIAC in-vitro O=S(=O)(NCCc1ccc(Cl)cc1)c1cc(Cl)sc1Cl 1049018 SKRUORJWAGWEMI-UHFFFAOYSA-N 370.710 4.229 0 30 FIAC CC(C)(C)OC(=O)N1CCC(COc2cc(C(F)(F)F)ccn2)CC1 39954039 DPDFLJLESXMKMR-UHFFFAOYSA-N 360.376 4.126 0 30 FIAC COC(=O)c1sc(OC)cc1OC(=O)c1ccc(Cl)cc1Cl 1027351 IQMVHDYNIBCLNU-UHFFFAOYSA-N 361.202 4.069 0 30 FIAC CCC(=O)N1[C@H]2CC[C@H]1CN(C/C(=C/c1ccccc1)c1ccccc1)C2 100050681 REXWOFSLUVLBDP-YKAQUGCCSA-N 360.501 4.312 0 30 FIAC CCOC(=O)C(=Cc1cc2ccc(C)c(C)c2nc1Cl)C(=O)OCC 32099793 MVCZXDNSHZWBKS-UHFFFAOYSA-N 361.825 4.015 0 30 FIAC O=C(N1CCN(CC=Cc2ccccc2)CC1)C1(c2ccccc2)CCCC1 2265241369 JVMIEGZBVGCUFW-UHFFFAOYSA-N 374.528 4.356 0 30 FIAC COC(=O)c1cccc(NC(=S)Nc2ccccc2C(F)(F)F)c1 1024513 SFQVYCXYTZQYKV-UHFFFAOYSA-N 354.353 4.301 0 30 FIAC O=C(CN1CCN(C2c3ccccc3-c3ccccc32)CC1)c1ccccc1 96463892 FIGOAKPKPKMJRK-UHFFFAOYSA-N 368.480 4.257 0 30 FIAC O=C(c1cc2c3c(c1)CCCN3CCC2)c1cc2c3c(c1)CCCN3CCC2 5161632 UHTVJEXRPQDUCJ-UHFFFAOYSA-N 372.512 4.315 0 30 FIAC c1cc2c(cc1-c1csc(-c3ccc4c(c3)OCCO4)n1)OCCO2 1025391 YRNPQOMHVYVAOB-UHFFFAOYSA-N 353.399 4.020 0 30 FIAC Cc1ccccc1NC(=O)c1c(C)cccc1I 115689516 ROBQGCJLSHUAIB-UHFFFAOYSA-N 351.187 4.160 0 30 FIAC C[C@]12CC[C@@H]3[C@H](CC=C4CC5(CC[C@@]43C)OCCO5)[C@@H]1CCC21OCCO1 2265352013 XQKKPTGNGACJSF-SSTJLMRISA-N 374.521 4.435 0 30 FIAC O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1nnc(C(F)(F)F)s1 4300613 BDBZCPZOKGLLAY-UHFFFAOYSA-N 372.250 4.100 0 30 FIAC C[C@H]1CN(C(=O)OC(C)(C)C)CCN1Cc1c(Cl)cccc1Cl 888084957 VZRKYEWZUFOWEE-LBPRGKRZSA-N 359.297 4.435 0 30 FIAC COc1cccc2cc(C(=O)Nc3ccccn3)c(=Nc3ccccc3)oc12 254592663 GWVMXKQMBGYXHC-UHFFFAOYSA-N 371.396 4.321 0 30 FIAC CCN(C(=O)c1cnc(OC)cc1C(F)(F)F)c1ccc(Cl)cc1 1042933 IAFPULMLUMKOCF-UHFFFAOYSA-N 358.747 4.429 0 30 FIAC CC(C)(C)OC(=O)N1CC=C(c2ccc(C(=O)O)c(C(F)(F)F)c2)CC1 953089911 LKYYAGBQCXPJAJ-UHFFFAOYSA-N 371.355 4.428 0 30 FIAC Cc1ccc2[nH]c(=S)n(-c3ccc(Br)c(C)c3)c(=O)c2c1 1045785 WMJLSOYIQAFJTK-UHFFFAOYSA-N 361.264 4.428 0 30 FIAC CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)NCCNCCN 135980372 DNMNDVSFVZUBTJ-IUQGRGSQSA-N 363.590 4.240 0 30 FIAC CCCC[C@H](CC)COC(=O)C[C@H](O)C(=O)OC[C@H](CC)CCCC 256080544 ZDVFAKWEMOAQQR-KSZLIROESA-N 358.519 4.257 0 30 FIAC CCOC(=O)C(=Cc1cc2ccc(Cl)cc2nc1Cl)C(=O)OCC 32099786 OGVKAFTVNXZQTI-UHFFFAOYSA-N 368.216 4.051 0 30 FIAC CSc1nc2ccc(NC(=O)c3ccc4snnc4c3)cc2s1 1040334 AKLWPGZSRADJKL-UHFFFAOYSA-N 358.473 4.275 0 30 FIAC Cc1cc(C)c(OCC(=O)Nc2nc(-c3ccccn3)cs2)c(C)c1 6043967 GFIBBYANFXZDMS-UHFFFAOYSA-N 353.447 4.148 0 30 FIAC C[C@@H]1c2ccsc2CCN1C(=S)NC(=O)c1ccc(Cl)cc1 1024491 XVPVSGSXGZTJEZ-SNVBAGLBSA-N 350.896 4.036 0 30 FIAC CCC(=O)N(CCc1ccccc1)C1CCN(CCc2ccccc2)CC1 197122820 QANKPCFFLUNJJN-UHFFFAOYSA-N 364.533 4.175 0 30 FIAC CC[C@H](C)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 226811392 BTMPALGRAOMNRT-VBKZILBWSA-N 367.445 4.415 0 30 FIAC O=C(O)CCC(=O)Nc1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1 4299352 VEPWKGKYLLYDDI-UHFFFAOYSA-N 369.295 4.181 0 30 FIAC CC(C)(Cc1ccccc1)OC(=O)C(=O)OC(C)(C)Cc1ccccc1 5357289 JNQGUZHCDNTTRD-UHFFFAOYSA-N 354.446 4.115 0 30 FIAC CCCCCCOc1cc(N)ccc1C(=S)OCCN(CC)CC 135849635 WGVIBWRLLMUUAJ-UHFFFAOYSA-N 352.544 4.262 0 30 FIAC CCOC(=O)c1ccc([C@@H](C)NCc2ccc(Br)cc2)cc1 1772820851 LHMBHIKFNKBXJY-CYBMUJFWSA-N 362.267 4.477 0 30 FIAC C[S@](=O)(=NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccccc1 13466199 QTEGJMXNVTVNQQ-XMMPIXPASA-N 358.341 4.274 0 30 FIAC CSC1=N/C(=C\c2ccccc2O)C(=O)N1Cc1ccc(Cl)cc1 4698158 CSMLRBVYOYOFGP-GDNBJRDFSA-N 358.850 4.148 0 30 FIAC Cc1c(-c2ccnc(N)n2)cnn1-c1c(Cl)cc(Cl)cc1Cl 36047523 WSRCMMHHAAZUOL-UHFFFAOYSA-N 354.628 4.180 0 30 FIAC CCOC(=O)c1cnn(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1C 1024044 PTMUDVRUKUNELC-UHFFFAOYSA-N 366.261 4.395 0 30 FIAC COCc1cc(=O)oc2cc(NC(=O)c3ccc(C(C)(C)C)cc3)ccc12 1044776 HHWCRQNPINKZNH-UHFFFAOYSA-N 365.429 4.489 0 30 FIAC CC(C)(C)OC(=O)C(C)(C)ONC(=O)Nc1cc(Cl)cc(Cl)c1 4383018 INUDVGVRLFKTTO-UHFFFAOYSA-N 363.241 4.167 0 30 FIAC CCN(CC)CCNC[C@@H](C[C@@H]1CCCO1)c1cccc2ccccc12 22860907 DHUFYYDRRUUDRV-RTWAWAEBSA-N 354.538 4.424 0 30 FIAC Cc1nc(SCC2CC2)[nH]c(=O)c1Cc1ccc(Cl)c(Cl)c1 5176564 JNUJUJGJPADNAM-UHFFFAOYSA-N 355.290 4.478 0 30 FIAC C[S@](=O)(=NC(=S)Nc1ccc(Br)cc1)c1ccccc1 100217840 URCAIOQZOIAKOV-HXUWFJFHSA-N 369.309 4.303 0 30 FIAC CC(C)[C@@](C)(CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 686789348 GTQMQBMFEAHYRC-JOCHJYFZSA-N 367.445 4.415 0 30 FIAC Cc1cn(CCC(=O)Nc2nn(C)c3cccc(F)c23)c2ccccc12 1029464 FBCZDXLSEXZAPZ-UHFFFAOYSA-N 350.397 4.004 0 30 FIAC CC[C@]1(c2cccc(OC(=O)C3CCCCC3)c2)CCCCN(C)C1=O 1042035 AEJWSFAFCQTJSI-JOCHJYFZSA-N 357.494 4.462 0 30 FIAC Cc1cc(C(O)(c2ccc(N)c(C)c2)c2ccccc2Cl)ccc1N 5160113 ONGDAVRPAVGLAL-UHFFFAOYSA-N 352.865 4.405 0 30 FIAC O=C(O)[C@@H]1CN(C(=O)c2ccccc2)[C@H](c2ccccc2)[C@H]1c1ccccc1 198704173 BRXKMFNGHHIPPN-BHIFYINESA-N 371.436 4.368 0 30 FIAC CC(C)(C)c1ccc(C(=O)N2CCC(NC(=O)C3CCCCC3)CC2)cc1 1036997 ODKVMRSWVMYIBY-UHFFFAOYSA-N 370.537 4.285 0 30 FIAC CC(C)[C@](C)(CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 686789351 GTQMQBMFEAHYRC-QFIPXVFZSA-N 367.445 4.415 0 30 FIAC FC(F)(F)COc1ccc(-c2nc(-c3ccc(Cl)cc3)no2)cn1 1035856 JZUXVSZJZSODGD-UHFFFAOYSA-N 355.703 4.393 0 30 FIAC Cc1ccc2c(SCC(=O)NC(C)C)nc(-c3ccc(F)cc3)nc2c1 1367691 GOUZYXPPYDJAAE-UHFFFAOYSA-N 369.465 4.361 0 30 FIAC CCCC1=NN(C(=O)C(C)(C)C)C(=O)[C@@H]1Cc1c(F)cccc1Cl 100311012 HHETZHZFZVMIKN-GFCCVEGCSA-N 352.837 4.209 0 30 FIAC CC[C@@H](C)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 226811385 BTMPALGRAOMNRT-JLTOFOAXSA-N 367.445 4.415 0 30 FIAC CC(C)[C@@H](C(=O)O)[C@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21 306895097 ZQHBZIFNOWTQGR-VBKZILBWSA-N 367.445 4.270 0 30 FIAC CCOC(=O)c1ccc(N2C[C@@H]3CCCCN3[C@H]2c2ccccc2)cc1 1032994 IUKCBZVVAUOCOM-LEWJYISDSA-N 350.462 4.237 0 30 FIAC O=c1c2ccccc2[nH]c(=S)n1-c1ccc(Br)c(Cl)c1 1045788 QILBDMZZWVOVAL-UHFFFAOYSA-N 367.655 4.464 0 30 FIAC COc1ccc(C(C)=O)cc1CSCC(=O)Nc1ccc(Cl)cc1 1048114 PXIGADXWXMPSRK-UHFFFAOYSA-N 363.866 4.423 0 30 FIAC CCNC(=S)N1N=C2c3ccccc3CC[C@@H]2[C@H]1c1ccc(F)cc1 13658370 OQOOPJFBMWZREC-PKOBYXMFSA-N 353.466 4.044 0 30 FIAC C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@H]2OC(=O)CCC(=O)O 141933859 YJPIDPAGJSWWBE-MRSOFBGISA-N 372.461 4.025 0 30 FIAC CCCN1CCc2c(c3cc(OC)ccc3n2CCc2ccc(C)nc2)C1 3621564 XKGGCZQAKQIYMW-UHFFFAOYSA-N 363.505 4.364 0 30 FIAC CNC(=S)N1N=C2c3ccccc3CC[C@@H]2[C@H]1c1ccccc1Cl 13658359 JLXVIIHLNXSRMH-MAUKXSAKSA-N 355.894 4.168 0 30 FIAC CC(=O)Oc1ccc2c(c1)CC[C@@H]1C2=CC[C@]2(C)[C@@H](OC(C)=O)CC[C@H]12 4369823 UESVTJRTUBOKMJ-CZYKHXBRSA-N 354.446 4.309 0 30 FIAC CSc1nn(CSc2nc(-c3ccccc3F)n[nH]2)c(=S)s1 4394522 YUFZMVHOTBVOIU-UHFFFAOYSA-N 371.513 4.070 0 30 FIAC C/C=C/[C@H]1[C@@H](C(=O)OCc2c(F)c(F)c(COC)c(F)c2F)C1(C)C 30690591 KVIZNNVXXNFLMU-WTIVYXKASA-N 360.347 4.281 0 30 FIAC in-man CCN(c1ccc(C(=O)c2ccccc2C(=O)O)c(O)c1)C1CCCC1 196348535 QLHPYZBAGDNJJC-UHFFFAOYSA-N 353.418 4.090 0 30 FIAC O=C(C=Cc1ccccc1)NC(=S)Nc1ccc(OC(F)(F)F)cc1 2265279755 MCDPMIFACCMKQT-UHFFFAOYSA-N 366.364 4.112 0 30 FIAC CC[C@H](C)[C@H](O)[C@H](C)C(=O)[C@H](C)/C=C(\C)C[C@H](C)[C@H]1OC(=O)[C@H]1CC 248199664 UNBMQQNYLCPCHS-SQBNIEJFSA-N 352.515 4.159 0 30 FIAC O=C(Nc1ccccc1)NC1CCN(Cc2c(F)cccc2Cl)CC1 4324668 GGOKGSOHMILAMX-UHFFFAOYSA-N 361.848 4.265 0 30 FIAC O=C1c2ccccc2C(=O)N1CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2 100400521 XKXZDQMIAUIRNA-NYYJTOMGSA-N 374.278 4.017 0 30 FIAC Cc1cccn2c(C=NOC(=O)C3CC3)c(-c3ccc(Cl)cc3)nc12 254491237 QGCGXJGHAIQBEN-UHFFFAOYSA-N 353.809 4.250 0 30 FIAC O=C(O)[C@H]1CCCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 80987590 WVJOHQNQAXAVJQ-HXUWFJFHSA-N 365.429 4.265 0 30 FIAC O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccc2nsnc2c1 12340901 UHNVBLMVHXXOOB-UHFFFAOYSA-N 354.313 4.234 0 30 FIAC Clc1cccc(N2CCN(CCCCBr)CC2)c1Cl 139667935 OBHGMKMDASJEMB-UHFFFAOYSA-N 366.130 4.291 0 30 FIAC O=C(c1cccc(C(F)(F)F)c1)N1CCN(c2cccc3[nH]ccc23)CC1 1042153 MRNUNOWKNREPPJ-UHFFFAOYSA-N 373.378 4.149 0 30 FIAC Cc1ccc(C(=O)C(C=NO)=NNc2cc(Cl)cc(Cl)c2)cc1 254557950 ABZZAINUSUOQJQ-UHFFFAOYSA-N 350.205 4.413 0 30 FIAC COC(OC)c1ccc2c(N)c(C(=O)c3ccc(Cl)cc3)sc2n1 1047960 GLVDWCWGCWLTKY-UHFFFAOYSA-N 362.838 4.054 0 30 FIAC Cn1c(-c2cc(Br)cs2)nc(=O)c2cc(Cl)ccc21 1042562 GOBMXXIRWXTWIM-UHFFFAOYSA-N 355.644 4.078 0 30 FIAC C[C@]12CC[C@@H]3c4ccc(OC5CCCC5)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O 4217392 ODYKCPYPRCJXLY-PZORDLPLSA-N 356.506 4.196 0 30 FIAC in-man CC(C)(C)OC(=O)N1CCC[C@@](O)(CSc2ccc(Cl)cc2)C1 888084791 VBXRZAKWDKYKMD-KRWDZBQOSA-N 357.903 4.194 0 30 FIAC O=S(=O)(c1ccc(Cl)cc1)n1nccc1/C=C/c1cccs1 4323410 WFZZTWKHGDXGTM-AATRIKPKSA-N 350.852 4.005 0 30 FIAC CCCN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@H](C)C(=O)O 226794935 SFAVYUWUHCWHFJ-CQSZACIVSA-N 353.418 4.121 0 30 FIAC Cc1ccc(S(=O)(=O)N[C@@H]2CCC=C[C@@H]2c2c[nH]c3ccccc23)cc1 207611659 FELGMLDECPNSPJ-WIYYLYMNSA-N 366.486 4.257 0 30 FIAC O=C(CCCN1CCc2[nH]c3ccccc3c2CC1)c1ccc(F)cc1 2015011 VLOZTRJQZRGNFV-UHFFFAOYSA-N 350.437 4.371 0 30 FIAC CC(=O)c1ccc(Cl)c(NS(=O)(=O)c2ccc(C(C)C)cc2)c1 1046743 MDKROOAQKNTBIK-UHFFFAOYSA-N 351.855 4.467 0 30 FIAC Cc1noc(C)c1C(=O)NC[C@@H](c1ccccc1)c1c[nH]c2ccccc12 4390288 SGOWXSNNCAVXCG-SFHVURJKSA-N 359.429 4.335 0 30 FIAC S=C(Nc1ccc(Cl)cc1)N1CCN(CC=Cc2ccccc2)CC1 2265279850 SMIGPYKOQPUVGK-UHFFFAOYSA-N 371.937 4.368 0 30 FIAC CC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CC=C4CC5(CC[C@@H]4[C@H]3CC[C@@]12C)OCCO5 2265351264 APMHFUJTYMGVFI-WSBLSWJJSA-N 360.494 4.234 0 30 FIAC Cc1cc(S(=O)(=O)N[C@H]2C(C)(C)[C@H]3CC[C@@]2(C)C3)c(C)cc1Cl 215716792 PNHUNOCWMVLGEX-OWQGQXMQSA-N 355.931 4.450 0 30 FIAC O=[N+]([O-])c1ccc([C@@H]2CCCCC2=NNc2cccc(F)n2)c([N+](=O)[O-])c1 6221957 XKXUVHGBUPCOEW-LBPRGKRZSA-N 373.344 4.163 0 30 FIAC CCOC(=O)C(=Cc1cc2cc(C)cc(C)c2nc1Cl)C(=O)OCC 32099792 UEGJOBWRIKUBHH-UHFFFAOYSA-N 361.825 4.015 0 30 FIAC O=C(NN=Cc1ccc([N+](=O)[O-])cc1)[C@H](CC1CCCCC1)n1cccc1 254825079 ZTILCTJOWNGSAW-IBGZPJMESA-N 368.437 4.058 0 30 FIAC CC(C)C[C@@H]1C(=O)OCN1C(=O)OCC1c2ccccc2-c2ccccc21 306997451 WFNVUAZCCGBCGJ-HXUWFJFHSA-N 365.429 4.167 0 30 FIAC COC(=O)[C@H](C)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1 6020207 YGHJGQYNECSZDY-NSHDSACASA-N 358.781 4.016 0 30 FIAC CNC(=O)c1cccc2cccc(Sc3ccccc3C(=O)OC)c12 1039000 MBMDFZKYURDVAF-UHFFFAOYSA-N 351.427 4.137 0 30 FIAC C[C@]1(C(=O)O)CCC[C@H]1NC(=O)OCC1c2ccccc2-c2ccccc21 134903627 GQRWGIKPUUXSTH-KNQAVFIVSA-N 365.429 4.169 0 30 FIAC CCOC1=CC[C@@H](N(C(=O)OCCN(CC)CC)c2ccccc2)C=C1 604971340 NWFNKQZYRHRTNX-IBGZPJMESA-N 358.482 4.220 0 30 FIAC CCOC(=O)c1cnc(SCc2ccc(C)cc2)nc1C(F)(F)F 1027344 MUHVDTAEKDQNGB-UHFFFAOYSA-N 356.369 4.273 0 30 FIAC CCOC(=O)C1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1 1048368 LJXNOJBSOMAWFO-UHFFFAOYSA-N 367.474 4.138 0 30 FIAC CN1CCN(C(=O)CCCc2ccc(C3CCCCC3)c(Cl)c2)CC1 31561619 OONPYRRJACFUHL-UHFFFAOYSA-N 362.945 4.484 0 30 FIAC CCOC(=O)C(=Cc1cc2cc(C)c(C)cc2nc1Cl)C(=O)OCC 32099791 IMFUTGMWCOCSPN-UHFFFAOYSA-N 361.825 4.015 0 30 FIAC CCOc1ccc(CC2=NCCc3cc(OCC)c(OCC)cc32)cc1O 196454303 JZCPONDQAUFBIN-UHFFFAOYSA-N 369.461 4.176 0 30 FIAC in-vitro CC(C)(C)OC(=O)n1cc(I)c2ccc(F)cc21 253496213 WPOVDTIKQGQPQO-UHFFFAOYSA-N 361.154 4.168 0 30 FIAC CC(C)c1ccc(NC(=O)CSC2=NN[C@@H](c3ccccn3)S2)cc1 4365893 OKHHSAZNBPOVCW-QGZVFWFLSA-N 372.519 4.183 0 30 FIAC CN(C)C=C1C(=O)N(c2ncc(C(F)(F)F)cc2Cl)c2ccccc21 5719513 QYLXLJIKVGJPCS-UHFFFAOYSA-N 367.758 4.335 0 30 FIAC CC(=O)c1ccc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1 44603293 UDFGUGZHBVIIPB-UHFFFAOYSA-N 360.365 4.328 0 30 FIAC CCOC(=O)c1ccccc1CN[C@@H](C)c1cccc(Br)c1 1772820834 FGFQIOIXMITZCV-ZDUSSCGKSA-N 362.267 4.477 0 30 FIAC CC(C)(C)OC(=O)N1CCC(c2cc(OC(F)(F)F)ccc2N)CC1 238790063 XOANFCPOSMHVCY-UHFFFAOYSA-N 360.376 4.282 0 30 FIAC O=C(Nc1nnc(Sc2ccnc3cc(Cl)ccc23)s1)C1CC1 1043168 FWJYGJLPRONFLZ-UHFFFAOYSA-N 362.867 4.239 0 30 FIAC C=CCC1=C[C@@](OC)(C(C)=Cc2ccc(OC)c(OC)c2)C(OC)=CC1=O 8617838 VKYZYTYFGUQBLS-JOCHJYFZSA-N 370.445 4.108 0 30 FIAC biogenic CCNC(=S)N1N=C2c3ccccc3CC[C@@H]2[C@@H]1c1ccc(F)cc1 13658365 OQOOPJFBMWZREC-HKUYNNGSSA-N 353.466 4.044 0 30 FIAC O=C(C=Cc1ccc(Cl)cc1)N1CCN(CC=Cc2ccccc2)CC1 2265241358 HEGIDCRPASIPCA-UHFFFAOYSA-N 366.892 4.211 0 30 FIAC COc1cc(OC)c2nc(C)c3c(c2c1)CN(C(=O)Nc1ccccc1)C3 4334693 GUMMTTGQURMXCD-UHFFFAOYSA-N 363.417 4.108 0 30 FIAC CC(C)(C)C(=O)OCC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 1042867 DYIKWBXSKSZTMI-UHFFFAOYSA-N 356.262 4.496 0 30 FIAC Fc1cc(Br)cc(C(F)(F)F)c1I 575688928 YNIHKIWNEWAWLA-UHFFFAOYSA-N 368.893 4.212 0 30 FIAC Cc1cnc(C(=O)NCc2c(Cl)cccc2Oc2ccccc2)cn1 1030340 UQAZCJUKCQNQCX-UHFFFAOYSA-N 353.809 4.161 0 30 FIAC CC(C)(C)S(=O)(=O)Cc1nc(-c2ccc(OC(F)F)cc2)cs1 1047038 OBSOBGYYDHQGND-UHFFFAOYSA-N 361.435 4.125 0 30 FIAC O=C(O)C[C@@H]1CC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C1 307064219 HTDIEBAPWFRHFZ-CABCVRRESA-N 365.429 4.169 0 30 FIAC COc1ccc(Oc2c(Cl)cnn(-c3ccc(Cl)cc3)c2=O)cc1 1023867 WBGCWANKJRYTFZ-UHFFFAOYSA-N 363.200 4.340 0 30 FIAC CC(C)n1cc(CCNC(=O)c2n[nH]c3c2CCCCC3)c2ccccc21 888090546 HXGHUIPSDXOZIL-UHFFFAOYSA-N 364.493 4.187 0 30 FIAC Cc1ccc([C@H](C)NC(=O)C(=O)Nc2cccc(C(F)(F)F)c2)c(C)c1 4344542 CYVGPOVTJDOWEH-ZDUSSCGKSA-N 364.367 4.138 0 30 FIAC C[C@]1(C(=O)O)CCC[C@@H]1NC(=O)OCC1c2ccccc2-c2ccccc21 134903580 GQRWGIKPUUXSTH-UGKGYDQZSA-N 365.429 4.169 0 30 FIAC CC[C@@H](C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 226811400 BTMPALGRAOMNRT-VLIAUNLRSA-N 367.445 4.415 0 30 FIAC C/C=C/[C@@H]1[C@H](C(=O)OCc2c(F)c(F)c(COC)c(F)c2F)C1(C)C 11616680 KVIZNNVXXNFLMU-IEVRTODYSA-N 360.347 4.281 0 30 FIAC in-man C[C@H](CC(=O)Nc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1 1034973 XHYJGLAHRAJADC-LLVKDONJSA-N 372.273 4.184 0 30 FIAC CC(C)(CCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 521394025 ADMXXGQMVAUHKL-UHFFFAOYSA-N 367.445 4.416 0 30 FIAC COc1ccc(-c2c(C(F)(F)F)nn(C)c2NC(=O)C(C)(C)C)cc1 1028592 UHRLJFMZQCAZCW-UHFFFAOYSA-N 355.360 4.099 0 30 FIAC CSC1=NCCCN1C(=O)c1c(-c2c(F)cccc2Cl)noc1C 1037884 MLTKNIXNGNNUDX-UHFFFAOYSA-N 367.833 4.007 0 30 FIAC COc1ccc(OCc2nc(-c3ccc4c(c3)OCCO4)cs2)cc1 1035952 PLVNGCRIWRIZNT-UHFFFAOYSA-N 355.415 4.169 0 30 FIAC Cc1oc(C(C)(C)C)cc1C(=O)NC1CCN(Cc2ccccc2)CC1 4325005 ZVSMRJPFRGZBAR-UHFFFAOYSA-N 354.494 4.280 0 30 FIAC COc1ccc(C(F)(F)F)cc1NC(=O)CC1(CC(=O)O)CCCCC1 4389170 MPLOWDXXLQHSKB-UHFFFAOYSA-N 373.371 4.468 0 30 FIAC COC(=O)c1ccc2c(c1)NC[C@]1(CCCc3cc(Cl)ccc31)CO2 1565504856 USNVANKMWQIAAM-HXUWFJFHSA-N 357.837 4.205 0 30 FIAC O=S(=O)(Cc1c(Cl)cccc1Cl)c1ccc(C(F)(F)F)cn1 1047858 DCFGHNNPUXZAJA-UHFFFAOYSA-N 370.179 4.381 0 30 FIAC C[C@@H](CC(=O)Nc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1 1034972 XHYJGLAHRAJADC-NSHDSACASA-N 372.273 4.184 0 30 FIAC O=C1c2ccccc2C(=O)N1CCSCc1cccc(C(F)(F)F)c1 4390658 NKSLNPDSMVSYFY-UHFFFAOYSA-N 365.376 4.235 0 30 FIAC CNC(=S)N1N=C2c3ccccc3CC[C@H]2[C@H]1c1ccccc1Cl 13658356 JLXVIIHLNXSRMH-CRAIPNDOSA-N 355.894 4.168 0 30 FIAC O=C(Nc1cc(C(F)(F)F)ccc1Cl)C(=S)NCc1ccccc1 1040894 XAJRKJNVBPNNAM-UHFFFAOYSA-N 372.799 4.415 0 30 FIAC Cc1cc(O)c2c(c1C=O)O[C@]1(C2)[C@H](C)CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]21C 85638509 UOIBNKXNAPXQNY-LVAQCJQQSA-N 372.505 4.420 0 30 FIAC biogenic