smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O[C@@H](CN1CCN(c2nc3ccc(Cl)cc3s2)CC1)Cn1ccc2ccccc21 19834446 IJJUCMDOZTXFBB-SFHVURJKSA-N 426.973 4.088 0 30 IIAC O=C(O)CCCCCNC(=O)CCCNC(=O)OCC1c2ccccc2-c2ccccc21 757256306 DCGFLCNGHDGVNQ-UHFFFAOYSA-N 438.524 4.067 0 30 IIAC O=C(O)C[C@H](CC(=O)Nc1ccc(I)cc1F)c1ccccc1 1041403 UUFNTDCDODAKJC-LBPRGKRZSA-N 427.213 4.017 0 30 IIAC COc1cc2c(c(O)c1OC)-c1c(cc3c(c1OC)OCO3)[C@H](OC(C)=O)[C@H](C)[C@H](C)C2 15270571 FQRABLUDNBDAFZ-JWCBKOKGSA-N 444.480 4.246 0 30 IIAC biogenic,in-vitro Cn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1cnccc1C(F)(F)F 1035840 QOKWICZSWMUOFV-UHFFFAOYSA-N 427.839 4.280 0 30 IIAC CNc1cccc(NC(=O)CCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1 59338286 UACAMZBQVSSNDE-UHFFFAOYSA-N 428.580 4.464 0 30 IIAC Cc1cc(C)cc(NC(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)c1 1033577 UOMPUSFAIOFOLW-UHFFFAOYSA-N 425.514 4.155 0 30 IIAC O=C(Nc1ccc(OCc2ccccc2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 13465273 JRJFSTXBRDHMMK-UHFFFAOYSA-N 445.519 4.344 0 30 IIAC CC1(C)O[C@H]2[C@H](OCc3ccccc3)[C@H]3OC(C)(C)O[C@@H]3[C@@H](OCc3ccccc3)[C@H]2O1 575416969 GVSFMNAITONPJR-QALHXSLCSA-N 440.536 4.211 0 30 IIAC in-vitro CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 263590138 YOIYNKDARMAMBK-LWWRUCNFSA-N 448.600 4.070 0 30 IIAC CCOC(=O)c1ccc(N2CCOCC2)c(NC(=S)Nc2cccc(SC)c2)c1 1037237 GZSFCKJJHVMDAB-UHFFFAOYSA-N 431.583 4.231 0 30 IIAC O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](C(=O)OCC2c3ccccc3-c3ccccc32)N1 55161966 JDCQBHAAIOTCHZ-ZCYQVOJMSA-N 438.483 4.164 0 30 IIAC CO[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 223680500 WRLRVOXTRBDJKZ-QUUPDEESSA-N 448.515 4.386 0 30 IIAC Cc1nn(Cc2nnc(SCC(=O)c3ccc(Cl)cc3)o2)c(C)c1Br 1038364 RNYYTOLTIKKNBG-UHFFFAOYSA-N 441.738 4.322 0 30 IIAC O=C(CSc1nnc(-c2ccco2)n1-c1ccc2c(c1)OCCO2)c1cccc(F)c1 12370078 GUAQHTGOJFEURF-UHFFFAOYSA-N 437.452 4.413 0 30 IIAC OCCc1nc(C(F)(F)F)c(CC2(C(F)(F)F)CC2)n1-c1ccc(-n2cccn2)cc1 1565503756 MMFWYVZVKFGCNR-UHFFFAOYSA-N 444.379 4.497 0 30 IIAC C[C@]12CC(=O)N[C@H]1N(C(=O)c1ccccc1)[C@H](c1ccccc1OC(=O)c1ccccc1)C2 33662234 SPSOPJXALCOOAI-PUUVEUEGSA-N 440.499 4.345 0 30 IIAC CS(=O)(=O)c1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc(C(=O)O)c1 723264851 MSOVROOZJRDHFT-UHFFFAOYSA-N 437.473 4.149 0 30 IIAC FC(F)(F)c1ccnc(N2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)n1 1048364 IYCQGBHGZMYBCA-UHFFFAOYSA-N 442.470 4.494 0 30 IIAC COc1ccc([C@@H]2SCCN2S(=O)(=O)c2ccc(Br)cc2)cc1C 38806755 CBXHXFVMSKQHMG-KRWDZBQOSA-N 428.373 4.202 0 30 IIAC CC1(C)O[C@@H]2O[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](O)[C@@H]2O1 105842800 NRPUJUCGRNWUOE-NDBXHCKUSA-N 432.516 4.232 0 30 IIAC Cn1cc(C(=O)O)c([C@@H]2CCCN(C(=O)OCC3c4ccccc4-c4ccccc43)C2)n1 328600318 WTNKQBDQVYLDRS-MRXNPFEDSA-N 431.492 4.247 0 30 IIAC COC(=O)c1cccc(CN2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)c1 63587561 QWNIZUPDCVWMJK-UHFFFAOYSA-N 444.560 4.467 0 30 IIAC COc1cc2c(cc1OC)[C@H](C)N(C(=S)Nc1cc(OC)c(OC)c(OC)c1)CC2 3126465 GSIAGQBXBKKKBT-ZDUSSCGKSA-N 432.542 4.046 0 30 IIAC CSc1ccc(OS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)cs2)cc1 2144388 NEMTWGOJXARHAH-UHFFFAOYSA-N 426.562 4.071 0 30 IIAC O=C(O)CN(CCNC(=O)OCC1c2ccccc2-c2ccccc21)Cc1ccccc1 685944944 KITHEXDWTAYFFT-UHFFFAOYSA-N 430.504 4.112 0 30 IIAC O=C(O)[C@H](c1ccccc1)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1 725240887 KEFFHERUUDLOKN-VWLOTQADSA-N 442.515 4.379 0 30 IIAC Cc1nn(C)c(Oc2ccc(Cl)cc2)c1-c1noc(C)c1C(=O)NCc1ccncc1 1615773667 FSZZYQCOGWCHPV-UHFFFAOYSA-N 437.887 4.463 0 30 IIAC Cc1csc2c(N3CCN(C(=O)Nc4ccc(OC(F)(F)F)cc4)CC3)ncnc12 1027169 NJQQVASVGXHRDC-UHFFFAOYSA-N 437.447 4.252 0 30 IIAC O[C@H](CN1CCN(c2nc3ccc(Cl)cc3s2)CC1)Cn1ccc2ccccc21 19834448 IJJUCMDOZTXFBB-GOSISDBHSA-N 426.973 4.088 0 30 IIAC COc1ccccc1N1CCN(CCCCNC(=S)Nc2cc(C)cc(C)c2)CC1 4364601 AMTCTGUJDAILLK-UHFFFAOYSA-N 426.630 4.201 0 30 IIAC NCCCCCCNC(=O)CCC1=[N+]2C(=Cc3ccc(-c4ccccc4)n3[B-]2(F)F)C=C1 953075807 SGWYENFSIDBNCU-UHFFFAOYSA-N 438.331 4.171 0 30 IIAC CCOC(=O)c1ccc(N2CCCCC2)c(NC(=O)c2cc(OC)c(OC)c(OC)c2)c1 1037250 AIOBBEYRMPCVIU-UHFFFAOYSA-N 442.512 4.132 0 30 IIAC CCOC(CNC(=O)[C@H]1CCCN(Cc2nc(-c3ccc(Cl)cc3)oc2C)C1)OCC 20240821 GGVHMLSOCVFPAO-SFHVURJKSA-N 449.979 4.031 0 30 IIAC CCOC(=O)CCCCN(CCc1ccccc1OC)Cc1ccc(C(=O)OC)cc1 141582887 OXYQMSQFHAWJSP-UHFFFAOYSA-N 427.541 4.260 0 30 IIAC COC(=O)c1sc(-c2ccc(C(C)(C)C)cc2)cc1NS(=O)(=O)c1cn(C)cn1 1029085 DAXLVGLCKMFDKR-UHFFFAOYSA-N 433.555 4.034 0 30 IIAC COc1ccc(COc2ccc(C=CS(=O)(=O)NCc3cccs3)cc2OC)cc1 2265279351 DPVLKHMXOWVUFP-UHFFFAOYSA-N 445.562 4.435 0 30 IIAC O=C(Oc1ccccc1N1CCCCC1)C1CCN(c2nccc(C(F)(F)F)n2)CC1 1033294 ZOWXTAHWGKKULS-UHFFFAOYSA-N 434.462 4.308 0 30 IIAC O=S(=O)(NCc1ccc(F)cc1F)c1cc(Br)c(Br)s1 1043508 GNRGOCJWUUUBKW-UHFFFAOYSA-N 447.120 4.030 0 30 IIAC CC[C@@H](c1ccc(OP(=O)(O)O)cc1)[C@@H](CC)c1ccc(OP(=O)(O)O)cc1 38609804 JBDIWCWZUDNWTL-ROUUACIJSA-N 430.330 4.317 0 30 IIAC O=C(OCC1c2ccccc2-c2ccccc21)[C@H]1N[C@@H](C(=O)O)Cc2c1[nH]c1ccccc21 39953892 JDCQBHAAIOTCHZ-NOZRDPDXSA-N 438.483 4.164 0 30 IIAC O=C(/C=C/c1ccc(O)cc1)C(C(=O)/C=C/c1ccc(O)cc1)C(=O)Nc1ccccc1 118089532 ZPZMHBPRQOJARQ-OTYYAQKOSA-N 427.456 4.218 0 30 IIAC O=C(Nc1ccc(N2CCN(c3ncccc3C(F)(F)F)CC2)nc1)c1cccs1 18126204 XPOPNPKBWKKOTM-UHFFFAOYSA-N 433.459 4.136 0 30 IIAC Cc1cc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)nn1-c1ccccc1 1030501 PPYIHBJDHIBOIT-UHFFFAOYSA-N 430.430 4.288 0 30 IIAC COc1c(Cl)cc(Br)c(OC)c1C(=O)NC(=O)Nc1c(F)cccc1F 1031383 FASJBTGVFOGDSS-UHFFFAOYSA-N 449.635 4.360 0 30 IIAC COc1c(F)cccc1C(=O)N1C[C@@H](C)CC[C@@H]1CNc1ccc(Br)cn1 1531861539 TWCRHJLMMAYSTE-DZGCQCFKSA-N 436.325 4.345 0 30 IIAC O=C(Nc1cccc(F)c1C(=O)NCCc1ccncc1)c1cccc(C(F)(F)F)c1 1037894 HXAXRELJAPNQID-UHFFFAOYSA-N 431.389 4.464 0 30 IIAC Cc1cn([C@@H]2CCCN(C(=O)OCC3c4ccccc4-c4ccccc43)C2)nc1C(=O)O 757010272 OPXWTSQDDWAEJT-QGZVFWFLSA-N 431.492 4.476 0 30 IIAC O=C(Nc1nc2c(Br)cc(Br)cc2c(=O)s1)c1cccs1 1029346 AFZCWTMEUXEXQA-UHFFFAOYSA-N 446.145 4.495 0 30 IIAC C[C@]1(F)C(=O)O[C@@H](COC(=O)c2ccc(Cl)cc2)[C@@H]1OC(=O)c1ccc(Cl)cc1 98091586 CTNZBYHJBWVNHD-TWOQFEAHSA-N 441.238 4.029 0 30 IIAC COc1ccc(S(=O)(=O)Nc2ccc(Br)c(C(F)(F)F)c2)cc1OC 1029973 FVMDDKAUXULFJX-UHFFFAOYSA-N 440.237 4.286 0 30 IIAC Cc1ccc(NC(=S)NC(=O)[C@@H](C)n2c(-c3ccccc3)nc3ccccc3c2=O)cc1 33866467 PONOWPFNRWRRPB-QGZVFWFLSA-N 442.544 4.446 0 30 IIAC CCOC(=O)[C@@]12CC[C@@](C(=O)OCC)(CC13SCCS3)C1(C2)SCCS1 1570815 YAVIDLZGUYRWJF-HOTGVXAUSA-N 434.670 4.026 0 30 IIAC O=C(CN(Cc1cccs1)C(=O)CSc1nc2ccccc2o1)NC1CCCCC1 1365566 BHRQRSXOCDJYQI-UHFFFAOYSA-N 443.594 4.459 0 30 IIAC COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)C(=O)[C@H](C)[C@H](C)C2 14692475 MXMZPEXVCSNTFK-CHWSQXEVSA-N 430.497 4.416 0 30 IIAC biogenic,in-vitro COc1cccc(C=NNC(=O)c2nn(-c3cccc(Cl)c3C)c(=O)c3ccccc23)c1 254294556 KPNVKZJHXPTIHV-UHFFFAOYSA-N 446.894 4.120 0 30 IIAC NC(=O)c1sc(-c2ccc(F)cc2)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1 1026363 CYXUEILNSFAEOF-UHFFFAOYSA-N 444.431 4.473 0 30 IIAC Cn1nc(C2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)cc1C(=O)O 725241050 TVXAUXNKGSQQNH-UHFFFAOYSA-N 431.492 4.247 0 30 IIAC C[C@H]1CN(c2ncc(C(=O)OCc3ccc(Cl)cc3)c(C(F)(F)F)n2)C[C@H](C)O1 1026989 RAPVCYBZOYLOJB-RYUDHWBXSA-N 429.826 4.119 0 30 IIAC CCOC(CN(CCc1ccccc1)C(=O)[C@@H](N)Cc1cccc2ccccc12)OCC 1503954211 GHOXUQJQPDAUJK-VWLOTQADSA-N 434.580 4.180 0 30 IIAC CCN(CC)c1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)c(N(CC)CC)n1 4390503 ZEJDFXZWZJXWQZ-UHFFFAOYSA-N 430.549 4.052 0 30 IIAC Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@H](CN1CCOCC1)c1ccccc1 13465572 CETMLVYRKWOMJZ-LJQANCHMSA-N 443.906 4.246 0 30 IIAC COC(=O)[C@](O)(c1ccc(N(C)C(=O)Nc2ccc(F)c(Cl)c2)cc1)C(F)(F)F 3067623 BKZQQEMPBKCAHZ-QGZVFWFLSA-N 434.773 4.070 0 30 IIAC CC(C)(C)C(=O)OCCCO[C@@H](COCc1ccccc1)[C@@H](O)COCc1ccccc1 2048485863 IUASFWWMQWFQDB-ZEQRLZLVSA-N 444.568 4.146 0 30 IIAC CCNc1ncc(Br)c(C2(F)CCN(C(=O)OCc3ccccc3)CC2)n1 95628362 KRXNYLMXTUZDPL-UHFFFAOYSA-N 437.313 4.268 0 30 IIAC CC(C)=CCc1c(-c2ccc(O)cc2O)oc2c3c(cc(O)c2c1=O)O[C@@H](C(C)(C)O)C3 13309935 ZDJLVJJUSHPYOI-HXUWFJFHSA-N 438.476 4.160 0 30 IIAC endogenous,in-man C[C@]12CC(=O)N[C@@H]1N(C(=O)c1ccccc1)[C@H](c1ccccc1OC(=O)c1ccccc1)C2 43620472 SPSOPJXALCOOAI-KWTBFXGESA-N 440.499 4.345 0 30 IIAC O=S(=O)(c1ccc(Cl)cc1)N1CCN(c2nc3ccc(Cl)cc3s2)CC1 3137720 WIYILTOAZRCXFB-UHFFFAOYSA-N 428.366 4.114 0 30 IIAC Cc1cc(S(=O)(=O)c2ccc(Cl)cc2)sc1C(=O)NC[C@@H](O)c1ccccc1 1033248 HSVIYEDNQAJBAJ-QGZVFWFLSA-N 435.954 4.006 0 30 IIAC COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(C)=O)cc1)c1ccccc1 113919284 HHZUYGKJQCTQLM-VHXPQNKSSA-N 441.487 4.388 0 30 IIAC CCOC(=O)Cc1nn(Cc2nc(-c3ccc(C)cc3C)cs2)c(=O)c2ccccc12 1046836 DSIFTNBIVDRHLM-UHFFFAOYSA-N 433.533 4.291 0 30 IIAC Cc1cccc(C(=O)Nc2ccc(N3CCN(c4ccc(C(F)(F)F)cn4)CC3)nc2)c1 13469199 LJGALZMJLOFEOQ-UHFFFAOYSA-N 441.457 4.383 0 30 IIAC O=S(=O)(NCc1cccc(Cl)c1)c1sc(Br)cc1Br 1039593 DYIXTUWAVRMXJW-UHFFFAOYSA-N 445.585 4.405 0 30 IIAC O=C(CC1(CN2Cc3ccccc3C2=O)CCCCC1)N1CCN(c2ccccc2F)CC1 952962658 HVUBIIUXWUVERA-UHFFFAOYSA-N 449.570 4.471 0 30 IIAC CC(C)c1nc(C(C)C)c(CO)c(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O 22056221 KUWDGQVSBKGOIJ-BGGMYYEUSA-N 445.531 4.227 0 30 IIAC in-vitro CC(C)(C)OC(=O)CC[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 142408297 VQJPOKXHUZJEJQ-RUZDIDTESA-N 439.508 4.490 0 30 IIAC CCOC(=O)c1sc(-c2ccccc2)nc1CSc1nnc(C(F)(F)F)n1C 1047582 YFDUFBJWLQHITN-UHFFFAOYSA-N 428.461 4.426 0 30 IIAC COC(=O)c1cc([C@@]2(OC(C)=O)OC(=O)c3cccc4cccc2c34)c2ccccc2c1O 31351068 FLIPGGYCYPKIFD-SANMLTNESA-N 442.423 4.420 0 30 IIAC O=C1C[C@H](c2ccc(NC(=O)C(F)(F)F)cc2)C(=O)N1c1ccc(OC(F)(F)F)cc1 13468791 DPDKKGBZJQACOR-CQSZACIVSA-N 446.303 4.133 0 30 IIAC Cc1cc(C)c(S(=O)(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c(C)c1 19683816 QHWQFFGWSZZGKZ-UHFFFAOYSA-N 447.910 4.190 0 30 IIAC COc1cc(C(=O)CN2CCN(Cc3ccc(C(C)(C)C)cc3)CC2)cc(OC)c1OC 138028030 CSBAIBCZBIKNTF-UHFFFAOYSA-N 440.584 4.010 0 30 IIAC CCOC(=O)C(=Cc1cc2ccc(OC)c(Br)c2nc1Cl)C(=O)OCC 32099798 WTTURCWLHXBIKZ-UHFFFAOYSA-N 442.693 4.169 0 30 IIAC C[S@@](=O)(=NC(=O)c1ncc(C(F)(F)F)cc1Cl)c1ccc(C(F)(F)F)cn1 13466410 BQTUVMXCJYCJBW-MHZLTWQESA-N 431.745 4.465 0 30 IIAC O=C(CSc1nnnn1-c1ccc(O)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 1029699 MDSDXRQHEGYODP-UHFFFAOYSA-N 448.348 4.381 0 30 IIAC Cn1c(SCC(=O)Nc2ccccc2)nnc1-c1csc(Cc2ccsc2)n1 12367526 VPMVZNSBTQDZFS-UHFFFAOYSA-N 427.580 4.322 0 30 IIAC COc1ccc([C@@H]2SCCN2S(=O)(=O)c2ccc3c4c(cccc24)CC3)cc1OC 38806689 FRNFLCYKRJAYOF-QHCPKHFHSA-N 441.574 4.392 0 30 IIAC C[C@H](CCCC(CO)CO)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@H]1C[C@H]3O 96341596 KWZLHGRUZVXWLT-JGCLUUPHSA-N 436.677 4.384 0 30 IIAC COC(=O)c1noc(C)c1-c1ccnn1C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 1047829 YFAZPODWEJXZJI-UHFFFAOYSA-N 447.291 4.359 0 30 IIAC C[C@]12CC(=O)N[C@H]1N(C(=O)c1ccccc1)[C@@H](c1ccccc1OC(=O)c1ccccc1)C2 33662233 SPSOPJXALCOOAI-AIGMYPEUSA-N 440.499 4.345 0 30 IIAC Cn1c(CSCC(=O)Nc2ccccc2)nnc1SCC(=O)c1ccc(Cl)cc1 1039994 UZXWFZMBYJUANA-UHFFFAOYSA-N 446.985 4.315 0 30 IIAC COc1cc(C(=O)O[C@@H]2C/C(C)=C\CC[C@]3(C)O[C@@H]3[C@@H](O)[C@H]2C(C)C)cc(OC)c1OC 504543503 JOMAEHBZUXNYRX-YTROUADMSA-N 448.556 4.159 0 30 IIAC COc1cc(NS(=O)(=O)c2c(C)oc3c(F)c(F)c(F)c(F)c23)cc(OC)c1OC 1039536 HWCUYNYPQFOBKO-UHFFFAOYSA-N 449.378 4.124 0 30 IIAC COc1cc(OCc2ccccc2)ccc1CN1CCN(Cc2ccc3c(c2)OCO3)CC1 19835017 LGPZWJSRPXULTL-UHFFFAOYSA-N 446.547 4.321 0 30 IIAC O=C(CC1(CN2Cc3ccccc3C2=O)CCCCC1)N1CCN(c2ccccc2)CC1 888104551 BUENXZBMHRLRJB-UHFFFAOYSA-N 431.580 4.332 0 30 IIAC COc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1O 44546910 FZFJDCMODFJAAT-NRFANRHFSA-N 433.460 4.455 0 30 IIAC CC[C@@H](NC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1)C(=O)Nc1cccc(C)c1 38806908 YDDKNAMCSDQSOB-JOCHJYFZSA-N 445.519 4.403 0 30 IIAC Cc1c(/N=N/c2ccc3c4c(cccc24)C(=O)NC3=O)c(O)n(-c2ccccc2)c(=O)c1C#N 39140158 DVKGIOPXHYUPHS-ZQHSETAFSA-N 449.426 4.175 0 30 IIAC Cn1cc(Br)c(-c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)n1 1037588 JTWQUFYQVVRJEY-UHFFFAOYSA-N 426.723 4.304 0 30 IIAC CC(C)CCn1cc(CCNC(=O)Cn2nc(-c3cccs3)ccc2=O)c2ccccc21 888088374 SGUODXNBUFDVSG-UHFFFAOYSA-N 448.592 4.332 0 30 IIAC CC(C)[C@H](NCc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)C(=O)OCc1ccccc1 59624530 LNQMWQPHRJGJQL-DEOSSOPVSA-N 441.535 4.391 0 30 IIAC in-vitro CCOC(=O)C(=CNc1ccccc1-c1nnc(-c2ccc(Cl)cc2)o1)C(=O)OCC 2163068 YNJXTSFAYQYBJB-UHFFFAOYSA-N 441.871 4.479 0 30 IIAC O=C(CN1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1)Nc1c(F)cccc1F 4480589 OMIRPSPDRMWPGK-UHFFFAOYSA-N 448.823 4.183 0 30 IIAC COC(=O)c1sccc1S(=O)(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 1026307 FLEBTYBNWFEZOJ-UHFFFAOYSA-N 433.351 4.373 0 30 IIAC COc1c(C)c(O)c(C(C)=O)c(O)c1Cc1c(O)c(C(C)=O)c(O)c2c1OC(C)(C)C=C2 38846061 QUKRUZLNSQPNGI-UHFFFAOYSA-N 442.464 4.006 0 30 IIAC biogenic,in-vitro Cc1ccc(S(=O)(=O)NC(=O)Nc2cn(-c3ccccc3)nc2-c2ccccc2)cc1 1032106 QBINOARFWFUSPN-UHFFFAOYSA-N 432.505 4.358 0 30 IIAC COc1ccc(CN(Cc2cccn2C)S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1 12340394 SOEIRVUZPSYJDV-UHFFFAOYSA-N 438.471 4.444 0 30 IIAC COC(=O)c1sc(SC)c(-c2ccn(S(=O)(=O)c3ccc(Cl)cc3)n2)c1C 1037599 NCCSTXKOECQJJG-UHFFFAOYSA-N 442.971 4.319 0 30 IIAC O=C(CS(=O)(=O)Nc1cccc(C(F)(F)F)c1)Nc1cccc(C(F)(F)F)c1 1039498 ZVKYBCZFAWOTCX-UHFFFAOYSA-N 426.338 4.105 0 30 IIAC CN(C)Cc1cccc(N[C@@H](c2ccccc2)[C@H]2C(=O)Nc3cc(C(=O)N(C)C)ccc32)c1 100014960 VWRSWGSWTLOXEU-DQEYMECFSA-N 442.563 4.339 0 30 IIAC O=S(=O)(O)c1c(Cc2ccc3ccccc3c2S(=O)(=O)O)ccc2ccccc12 31490624 LVAOBEYIJJPYNL-UHFFFAOYSA-N 428.487 4.077 0 30 IIAC CN(C)c1ccc(NC(=S)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1 18181301 WBVMMPGJAPZFDD-UHFFFAOYSA-N 443.926 4.339 0 30 IIAC Cc1nc(C(F)(F)F)ccc1-c1nnc(SCCCN2C(=O)c3ccccc3C2=O)o1 8616667 AZCCNYRCFGTZNL-UHFFFAOYSA-N 448.426 4.237 0 30 IIAC Cc1ccc(N/C=C2\C(=O)N(c3ccc(F)cc3F)[C@H](c3cccnc3)S2(=O)=O)cc1 1046194 KGXMRCXDVJAOBI-IMEWXKHHSA-N 441.459 4.082 0 30 IIAC O=C(CN1CCN(c2nc3cc(Cl)ccc3s2)CC1)c1ccc2c(c1)OCCCO2 13465263 XDQHPHJASHQNGB-UHFFFAOYSA-N 443.956 4.116 0 30 IIAC CC(C)c1ccc(NC(=O)CSc2nnc(OC(=O)N(C)C)n2-c2ccccc2)cc1 1034097 OWUOUXWARPKVAH-UHFFFAOYSA-N 439.541 4.182 0 30 IIAC C[C@@H]1O[C@@H](O)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1 44608542 YRAQXZMHYZXWBZ-CMKGNXEASA-N 434.532 4.480 0 30 IIAC in-vitro CCC(C)(C)C(=O)O[C@@H]1C[C@H](C)C=C2C=C[C@H](C)[C@H](CC[C@H](O)C[C@H](O)CC(=O)O)[C@H]21 96030136 XWLXKKNPFMNSFA-ZIWAFFEJSA-N 436.589 4.106 0 30 IIAC biogenic CN(C)C(=O)CCCCCCCC[C@@H](CCCCCCCC(=O)O)OS(=O)(=O)O 137280251 KCWIJBWWCQBVGH-SFHVURJKSA-N 437.599 4.199 0 30 IIAC COc1ccc2c(c1)c(CC(=O)O[C@@H](C)[C@H](C)O)c(C)n2C(=O)c1ccc(Cl)cc1 38192529 ZJTNVASNQTXDQP-GJZGRUSLSA-N 429.900 4.155 0 30 IIAC COc1ccc(Br)c(C(=O)OCC(=O)c2ccc(Br)cc2)c1 1043748 AMQNTUHJJVJHJV-UHFFFAOYSA-N 428.076 4.260 0 30 IIAC O=C(NC[C@H](Cc1ccc2c(c1)OCO2)C(=O)O)OCC1c2ccccc2-c2ccccc21 44546864 UVUURUKTDNDFJS-KRWDZBQOSA-N 445.471 4.197 0 30 IIAC CCCCOC(=O)CC[Sn](Cl)(Cl)CCC(=O)OCCCC 195768858 XMGWLFYKLMZYEI-UHFFFAOYSA-L 447.975 4.373 0 30 IIAC CCOC(=O)[C@]12CN(Cc3ccccc3)C[C@@]1(C(F)(F)F)CN(Cc1ccccc1)C2 2265385797 VZXQIGPTQVFGMB-YHBQERECSA-N 432.486 4.116 0 30 IIAC CCCc1c(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cnn1-c1ccccc1 13465279 QTJSPOSCAVBOCH-UHFFFAOYSA-N 443.473 4.201 0 30 IIAC Cc1onc(-c2ccccc2Cl)c1C(=O)NC(=S)N=[S@@](C)(=O)c1ccccc1 13466249 JNPRESHTVBSTHN-NDEPHWFRSA-N 433.942 4.475 0 30 IIAC CC1(C)O[C@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H](O)[C@H]2O1 34556492 NRPUJUCGRNWUOE-ZFFYZDHPSA-N 432.516 4.232 0 30 IIAC O=C(Nc1cc(Cl)c(Br)cc1I)C(F)(F)F 217678779 LVMJJEACFGYRLY-UHFFFAOYSA-N 428.373 4.208 0 30 IIAC CN(C)Cc1cccc(N[C@H](c2ccccc2)[C@@H]2C(=O)Nc3cc(C(=O)N(C)C)ccc32)c1 73096231 VWRSWGSWTLOXEU-JWQCQUIFSA-N 442.563 4.339 0 30 IIAC COc1c(F)cccc1C(=O)N1C[C@H](C)CC[C@H]1CNc1ccc(Br)cn1 1531861540 TWCRHJLMMAYSTE-HIFRSBDPSA-N 436.325 4.345 0 30 IIAC COc1ccccc1NC(=O)CS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 1036254 QNSRZIOAPGHEOP-UHFFFAOYSA-N 441.349 4.145 0 30 IIAC CCOC(=O)c1sc(Sc2nnc(C(F)(F)F)n2C)c2c1CC(C)(C)CC2=O 1038377 AKQZUOFOWOHCLX-UHFFFAOYSA-N 433.477 4.378 0 30 IIAC Cc1nc(C)c(-c2ccn(S(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)o1 12368887 JJXYOQIUAZRIBA-UHFFFAOYSA-N 439.337 4.430 0 30 IIAC Cc1ccc(-c2nnc(CSc3n[nH]c(=O)n3-c3ccccc3C(F)(F)F)o2)cc1 1047649 CMMDQLFXFVWISU-UHFFFAOYSA-N 433.415 4.230 0 30 IIAC C[C@@H](O)C(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1 30691655 SSMDNDPTEWMEJG-QGZVFWFLSA-N 447.934 4.357 0 30 IIAC in-man CCOC(CNC(=O)[C@@H]1CCCN(Cc2nc(-c3ccc(Cl)cc3)oc2C)C1)OCC 20240820 GGVHMLSOCVFPAO-GOSISDBHSA-N 449.979 4.031 0 30 IIAC COc1ccc(-c2cc(-c3ccccc3)nc(NS(=O)(=O)c3ccc(N)cc3)n2)cc1 1040941 XIZCOFUFUSTGRL-UHFFFAOYSA-N 432.505 4.202 0 30 IIAC O=C(O)C[C@@H](CC(=O)Nc1ccc(I)cc1F)c1ccccc1 1041404 UUFNTDCDODAKJC-GFCCVEGCSA-N 427.213 4.017 0 30 IIAC CC(C)CCCCCCCCCCCCCCC(=O)O[C@H](CO)[C@H]1OC[C@H](O)[C@H]1O 85210432 FGUZFFWTBWJBIL-XWVZOOPGSA-N 430.626 4.129 0 30 IIAC O=C(NC1CCN(Cc2ccc(C(F)(F)F)nc2)CC1)N1CCc2cc(Cl)ccc21 24973264 IILHFVJZYLBIIF-UHFFFAOYSA-N 438.881 4.491 0 30 IIAC CC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)[C@@H](O)[C@@H](c1ccc(O)cc1O)O2 111956896 GKENRJIRKFSNED-ILBGXUMGSA-N 440.492 4.204 0 30 IIAC biogenic O=C(O)CCCC(=O)Nc1ccccc1SCCS(=O)(=O)c1ccc(Cl)cc1 6156836 LNOYXMZARFSFQP-UHFFFAOYSA-N 441.958 4.099 0 30 IIAC O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCN(c2cc(C(F)(F)F)ccn2)CC1 13469072 CHDTWPANVRSQKV-UHFFFAOYSA-N 434.340 4.353 0 30 IIAC CCOC(=O)C(=Cc1cc2c(Br)c(OC)ccc2nc1Cl)C(=O)OCC 32099797 MLZLJXNPFANKOD-UHFFFAOYSA-N 442.693 4.169 0 30 IIAC COc1cc(C(=O)O[C@@H]2C/C(C)=C\CC[C@]3(C)O[C@@H]3[C@H](O)[C@H]2C(C)C)cc(OC)c1OC 504543501 JOMAEHBZUXNYRX-JRONWTMHSA-N 448.556 4.159 0 30 IIAC COc1ccc(/C=C/C(=O)N2CCN(c3ccccc3OC)CC2)cc1OC1CCCC1 8626853 FXTLBOWEAROHEZ-WYMLVPIESA-N 436.552 4.387 0 30 IIAC CCOC(=O)c1cc2c(nc1C=CNc1ccsc1C(=O)OC)Cc1ccccc1C2=O 2265276287 MVVYWEVDHHSBPD-UHFFFAOYSA-N 448.500 4.324 0 30 IIAC O=C1C[C@@H](c2ccc(NC(=O)C(F)(F)F)cc2)C(=O)N1c1ccc(OC(F)(F)F)cc1 100384569 DPDKKGBZJQACOR-AWEZNQCLSA-N 446.303 4.133 0 30 IIAC Cc1cc(S(=O)(=O)N2CCC(NC(=O)C3CCCCC3)CC2)c(Cl)cc1Cl 1037000 LNSXGVBUXSVXTQ-UHFFFAOYSA-N 433.401 4.151 0 30 IIAC O=C(OCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(Cl)c(Cl)c1 1046888 SZFNLPLTKSBJFL-UHFFFAOYSA-N 428.215 4.038 0 30 IIAC O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(c2nccc(C(F)(F)F)n2)CC1 1048434 FGSHFWIQTSQVLR-UHFFFAOYSA-N 449.355 4.185 0 30 IIAC CCOC(=O)c1c2ccc(OCC(=O)NN=Cc3ccc(C)cc3)cc2n2ccccc12 8666207 ULGZIELJJFJICI-UHFFFAOYSA-N 429.476 4.107 0 30 IIAC CCCCCc1cc(O)c(OC(=O)c2c(O)cc(OC)cc2CCC)c(O)c1C(=O)O 14685108 OBTGVDPYKOUXDZ-UHFFFAOYSA-N 432.469 4.415 0 30 IIAC biogenic CCCCCCCC1(CC[C@H]2[C@@H](O)C[C@@H](O)[C@H]2C/C=C\CCCC(=O)O)OCCO1 97978945 WBBASUHFDDBSQH-SITQEBRUSA-N 426.594 4.429 0 30 IIAC Cc1ccc(-n2nc(C(=O)NN=Cc3ccccc3Cl)c3ccccc3c2=O)cc1C 254346298 FXUDVOHXBIVQDS-UHFFFAOYSA-N 430.895 4.420 0 30 IIAC O=C(O)[C@@H](c1ccccc1)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1 725240886 KEFFHERUUDLOKN-RUZDIDTESA-N 442.515 4.379 0 30 IIAC Cc1ccc(S(=O)(=O)Nc2ccc(C)cc2NS(=O)(=O)c2ccc(F)cc2)cc1 1033013 GKBIEMYBFOWKRW-UHFFFAOYSA-N 434.514 4.044 0 30 IIAC O=C(Nc1ccc2c(c1)OCCO2)[C@H]1Cc2ccccc2N1C(=O)OCc1ccccc1 1034756 ZCYQETPXFWOUKY-OAQYLSRUSA-N 430.460 4.164 0 30 IIAC Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NCCS(=O)(=O)c1ccccc1 1037855 ZUMHARDHMBWHNN-UHFFFAOYSA-N 439.320 4.161 0 30 IIAC CC(C)(C)OC(=O)NCCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21 1433379 AKKOMPNITDIUIZ-UHFFFAOYSA-N 431.895 4.188 0 30 IIAC Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3ccc(Cl)cc3)cc2)no1 1027722 VATCDPWUBWDUKT-UHFFFAOYSA-N 437.930 4.168 0 30 IIAC Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)Nc1ccc(OCc2ccccc2)cc1 12340478 VKUKFPBGCBSQRC-UHFFFAOYSA-N 439.537 4.468 0 30 IIAC COc1ccc(C(=O)c2c(NC(C)=O)sc3c2CCN(C(=O)OC(C)(C)C)C3)cc1 1034273 FWGDLDPTCNSZBC-UHFFFAOYSA-N 430.526 4.239 0 30 IIAC Cc1ccc(S(=O)(=O)N=S(c2ccc(C(=O)O)cc2)c2ccc(C(=O)O)cc2)cc1 6161610 HHXVRNUNNMPJFW-UHFFFAOYSA-N 443.502 4.000 0 30 IIAC C[C@H](CCCC(CO)CO)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 6036344 KWZLHGRUZVXWLT-CFHOJGGSSA-N 436.677 4.384 0 30 IIAC O[C@@H](CSc1ccc(F)cc1)CN1CCN(c2nc3ccc(Cl)cc3s2)CC1 20405993 KOPLFTIFAQLYGS-MRXNPFEDSA-N 437.993 4.364 0 30 IIAC COc1cc2c(cc1OC)[C@]1(C)N(CC2)C(C(=O)c2ccccc2)=NN1c1ccccc1 8636982 AXFQBVFBLJHGRV-AREMUKBSSA-N 427.504 4.451 0 30 IIAC CC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)[C@@H](O)[C@H](c1ccc(O)cc1O)O2 85991586 GKENRJIRKFSNED-NOZRDPDXSA-N 440.492 4.204 0 30 IIAC biogenic CC[C@H](c1ccc(OP(=O)(O)O)cc1)[C@H](CC)c1ccc(OP(=O)(O)O)cc1 38609805 JBDIWCWZUDNWTL-QZTJIDSGSA-N 430.330 4.317 0 30 IIAC CCCCCn1c(SCc2nc(-c3ccccc3)sc2C(=O)OCC)n[nH]c1=O 2148550 NWIWDDZSMGJJAT-UHFFFAOYSA-N 432.571 4.354 0 30 IIAC Cn1nc(-c2ccc(S(=O)(=O)N=[S@](C)(=O)c3ccccc3)s2)cc1C(F)(F)F 20442807 KYSYXZWOZRQXLG-HHHXNRCGSA-N 449.501 4.013 0 30 IIAC COc1cc(OC)c([C@H]2SCCN2S(=O)(=O)c2cccc3ccccc23)cc1OC 38806581 FPOHCAYEBKVFJH-JOCHJYFZSA-N 445.562 4.302 0 30 IIAC O=C(c1cc(F)cc2c1OCOC2)N1CCN(C2c3ccccc3-c3ccccc32)CC1 19835168 XZXLTQQMDYGJAL-UHFFFAOYSA-N 430.479 4.220 0 30 IIAC C[C@]1(F)C(=O)O[C@H](COC(=O)c2ccc(Cl)cc2)[C@@H]1OC(=O)c1ccc(Cl)cc1 85475078 CTNZBYHJBWVNHD-GQIGUUNPSA-N 441.238 4.029 0 30 IIAC O=C1N(Cc2ccc(C(F)(F)F)o2)c2ccccc2[C@@]12COc1cc3c(cc12)OCO3 113473394 NEBUOXBYNAHKFV-OAQYLSRUSA-N 429.350 4.252 0 30 IIAC COC(=O)c1sccc1NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 1048961 WUXMICWFNCISFL-UHFFFAOYSA-N 433.351 4.373 0 30 IIAC COc1ccccc1C1CCN(S(=O)(=O)c2ccc(Br)cc2OC)CC1 1043355 SNNHBDVWHFTNON-UHFFFAOYSA-N 440.359 4.035 0 30 IIAC Cc1nc(-c2ccc(S(=O)(=O)N3CCCN(CCc4ccccc4)CC3)s2)cs1 6156826 BQIMYKATOPPPKE-UHFFFAOYSA-N 447.651 4.119 0 30 IIAC O=C(Cn1c(COc2ccccc2Cl)nc2ccccc2c1=O)NC1CCCCC1 33886583 MQHLPMREFUIAFH-UHFFFAOYSA-N 425.916 4.078 0 30 IIAC C[C@H]1CN(c2ncc(C(=O)OCc3ccc(Cl)cc3)c(C(F)(F)F)n2)C[C@@H](C)O1 13464970 RAPVCYBZOYLOJB-TXEJJXNPSA-N 429.826 4.119 0 30 IIAC O=C1C(c2nc3ccccc3cc2O)=C(O)c2cc(OS(=O)(=O)c3ccccc3)ccc21 38171407 KLZOMFUVNQCMBU-UHFFFAOYSA-N 445.452 4.331 0 30 IIAC O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1C(=O)N1CCOCC1 12367566 WIBNKDYPYYWOGF-UHFFFAOYSA-N 431.332 4.428 0 30 IIAC CCCCCc1cc(O)c(OC(=O)c2c(CCC)cc(O)cc2OC)c(O)c1C(=O)O 14685115 GCOSLHRJBVGUAR-UHFFFAOYSA-N 432.469 4.415 0 30 IIAC biogenic,in-vitro Cc1onc(-c2ccccc2Cl)c1C(=O)NC(=S)N=[S@](C)(=O)c1ccccc1 100217599 JNPRESHTVBSTHN-MUUNZHRXSA-N 433.942 4.475 0 30 IIAC O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCN(c2nc(-c3ccccc3)ns2)CC1 1028142 VXJKSHGQYVEYMB-UHFFFAOYSA-N 449.458 4.458 0 30 IIAC O=C(NC[C@@H](Cc1ccc2c(c1)OCO2)C(=O)O)OCC1c2ccccc2-c2ccccc21 2505582 UVUURUKTDNDFJS-QGZVFWFLSA-N 445.471 4.197 0 30 IIAC CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1CN(c1nc(Cl)nc3c(F)c(Cl)ncc13)C2 1911947607 HZPQHQKQIQDTTN-UWVGGRQHSA-N 428.295 4.059 0 30 IIAC CN1CCN(c2nc3c(F)cccc3c(=O)n2-c2ccc(Oc3ccc(F)cc3)cc2)CC1 1772572816 NUGPMKZYSBKNPU-UHFFFAOYSA-N 448.473 4.208 0 30 IIAC O=C(CC1(N2Cc3ccccc3C2=O)CCCCC1)N1CCN(Cc2ccccc2)CC1 1548349072 YFQHNHKWUIXPFL-UHFFFAOYSA-N 431.580 4.080 0 30 IIAC CCOc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2C(N)=O)cc1 60141958 HNNRUQRZSQWNFG-UHFFFAOYSA-N 429.476 4.036 0 30 IIAC in-vitro CCOC(=O)Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2cc(-c3ccccc3)sc21 1036431 IVGIMQYJWQEKCW-UHFFFAOYSA-N 440.908 4.097 0 30 IIAC O=C(O)CC[C@@H](NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1 1554851 FJCZHMXAGBYXHJ-QGZVFWFLSA-N 441.355 4.139 0 30 IIAC investigational O=c1[nH]c2ccccc2n1CCCN1CCN(Cc2ccccc2)C[C@H]1Cc1ccccc1 223591822 HEQMWRWCAALNAN-RUZDIDTESA-N 440.591 4.149 0 30 IIAC O=C(C1CCCCC1)N1CCN(S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)CC1 1044236 LWPBOHMVHOYGAY-UHFFFAOYSA-N 439.792 4.060 0 30 IIAC C[C@H](O)C(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1 30691661 SSMDNDPTEWMEJG-KRWDZBQOSA-N 447.934 4.357 0 30 IIAC in-man COc1cc2c(cc1OC)[C@@H](C)N(S(=O)(=O)c1ccc(-c3ccccn3)s1)CC2 1033224 SRFVKJCCXBHUDP-CQSZACIVSA-N 430.551 4.135 0 30 IIAC O=C(N[C@H](C[C@H]1C(=O)Nc2ccccc21)C(=O)O)OCC1c2ccccc2-c2ccccc21 713773533 JLKDRJNEVVDHFA-NFBKMPQASA-N 442.471 4.104 0 30 IIAC C[C@H](CCCC(CO)CO)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O 33820980 KWZLHGRUZVXWLT-SSYULCMHSA-N 436.677 4.384 0 30 IIAC O[C@H](CSc1ccc(F)cc1)CN1CCN(c2nc3ccc(Cl)cc3s2)CC1 20405995 KOPLFTIFAQLYGS-INIZCTEOSA-N 437.993 4.364 0 30 IIAC COC(=O)[C@@H](Cc1ccc2c(c1)OCO2)NC(=O)OCC1c2ccccc2-c2ccccc21 2265365058 ULFJQVGVPDVPTH-JOCHJYFZSA-N 445.471 4.038 0 30 IIAC O=C(N[C@@H](Cc1ccc2oc(O)nc2c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 757119239 RDGLKIGUOPXQAY-NRFANRHFSA-N 444.443 4.068 0 30 IIAC COc1ccccc1N1CCN(C(=O)CC2(N3Cc4ccccc4C3=O)CCCCC2)CC1 1565524881 RWNIOOWKFRLITE-UHFFFAOYSA-N 447.579 4.093 0 30 IIAC COc1ccc(Oc2ccc(C(F)(F)F)cc2NC(=O)c2nccnc2C(=O)O)cc1 8618258 BGGFSPWZTMVHBL-UHFFFAOYSA-N 433.342 4.247 0 30 IIAC COC(=O)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 44320365 NIAZASDDFQBJKX-QHCPKHFHSA-N 445.471 4.008 0 30 IIAC CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C 13985934 DUFKTZBQJIHIAQ-VGZDNEPHSA-N 429.923 4.184 0 30 IIAC CC(=O)[C@]12CC[C@@]3(O[C@H](CCC(=O)O)O1)[C@@H]1CCC4=CC(=O)CC[C@]4(C)[C@H]1CC[C@]23C 118912908 AXWLQRRFZXEYQQ-FCCDYJOFSA-N 430.541 4.206 0 30 IIAC CCC(C)(C)C(=O)O[C@@H]1C[C@H](C)C=C2C=C[C@H](C)[C@H](CC[C@H](O)C[C@@H](O)CC(=O)O)[C@H]21 202907532 XWLXKKNPFMNSFA-BICNUUGESA-N 436.589 4.106 0 30 IIAC biogenic CN(Cc1ccccc1)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 584883623 XLRGJNLCIGABIX-DEOSSOPVSA-N 430.504 4.110 0 30 IIAC Cc1onc(-c2ccccc2)c1CNC(=O)NC1CCN(C(=O)OCc2ccccc2)CC1 8648247 JRVZWDKMFSNNSV-UHFFFAOYSA-N 448.523 4.250 0 30 IIAC COc1ccc2c(c1)c(CC(=O)O[C@H](C)[C@H](C)O)c(C)n2C(=O)c1ccc(Cl)cc1 38192530 ZJTNVASNQTXDQP-LSDHHAIUSA-N 429.900 4.155 0 30 IIAC COc1cc2c(cc1OC)[C@H](C)N(S(=O)(=O)c1ccc(-c3ccccn3)s1)CC2 1033223 SRFVKJCCXBHUDP-AWEZNQCLSA-N 430.551 4.135 0 30 IIAC O=C(Nc1ccc(-n2ncc(C(=O)O)c2C(F)(F)F)cc1)C(Cl)=C(Cl)Cl 143011282 QOVGRRUWAGUZHY-UHFFFAOYSA-N 428.581 4.413 0 30 IIAC CCOC(=O)[C@@](O)(c1ccc(N(C)C(=O)Nc2cccc(Cl)c2)cc1)C(F)(F)F 2027007 DUTVWHYSESZQBL-SFHVURJKSA-N 430.810 4.321 0 30 IIAC C[C@]1(F)C(=O)O[C@@H](COC(=O)c2ccc(Cl)cc2)[C@H]1OC(=O)c1ccc(Cl)cc1 96372385 CTNZBYHJBWVNHD-RZQQEMMASA-N 441.238 4.029 0 30 IIAC O=C(CC1(N2Cc3ccccc3C2=O)CCCCC1)N1CCN(c2ccccc2F)CC1 1565525004 VPKBPSNFJVUKBD-UHFFFAOYSA-N 435.543 4.223 0 30 IIAC COC(=O)c1cc([C@]2(OC(C)=O)OC(=O)c3cccc4cccc2c34)c2ccccc2c1O 31351071 FLIPGGYCYPKIFD-AREMUKBSSA-N 442.423 4.420 0 30 IIAC Cc1ccc(N/C=C2\C(=O)N(c3ccc(F)cc3F)[C@@H](c3cccnc3)S2(=O)=O)cc1 1046192 KGXMRCXDVJAOBI-WVWKGNOCSA-N 441.459 4.082 0 30 IIAC Cn1cc(C(=O)O)c([C@H]2CCCN(C(=O)OCC3c4ccccc4-c4ccccc43)C2)n1 328600317 WTNKQBDQVYLDRS-INIZCTEOSA-N 431.492 4.247 0 30 IIAC COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC 95748991 XRJWKMPCKUFVAV-QHCPKHFHSA-N 433.460 4.368 0 30 IIAC N#CCN1C(=O)C(=Cc2ccc3c(c2)OCO3)N=C1SCc1cccc(C(F)(F)F)c1 1395238 WZJRGMXHRRNLJS-UHFFFAOYSA-N 445.422 4.430 0 30 IIAC O=S(=O)(NCCNc1ncnc2scc(-c3ccccc3)c12)c1ccc(Cl)cc1 8616663 FLGVFGNIWNSWPJ-UHFFFAOYSA-N 444.969 4.402 0 30 IIAC COc1ccc([C@H]2SCCN2S(=O)(=O)c2ccc(Br)cc2)cc1C 38806753 CBXHXFVMSKQHMG-QGZVFWFLSA-N 428.373 4.202 0 30 IIAC COc1ccc2c(c1)c(CC(=O)O[C@@H](C)[C@@H](C)O)c(C)n2C(=O)c1ccc(Cl)cc1 38192527 ZJTNVASNQTXDQP-CABCVRRESA-N 429.900 4.155 0 30 IIAC O=C1c2ccccc2C(=O)N1CCCCN1CCN(c2cccc(Cl)c2Cl)CC1 13534364 SGVBRIHFEULKBC-UHFFFAOYSA-N 432.351 4.192 0 30 IIAC Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H](CN1CCOCC1)c1ccccc1 13465570 CETMLVYRKWOMJZ-IBGZPJMESA-N 443.906 4.246 0 30 IIAC O=C(Nc1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc1)c1cccs1 13469195 JFLJRRMDLIXGFQ-UHFFFAOYSA-N 433.459 4.136 0 30 IIAC COc1ccc(CN2C(=O)c3ccccc3[C@H](C=NOCc3ccc(C)cc3)C2=O)cc1 254761142 LCNDJLGADXGUPA-DEOSSOPVSA-N 428.488 4.472 0 30 IIAC Cc1c(S(=O)(=O)c2ccc(Cl)cc2)csc1C(=O)Nc1ccc2c(c1)C(=O)OC2 1030853 ZAWNIZZDJKYBQQ-UHFFFAOYSA-N 447.921 4.465 0 30 IIAC Cc1ccc(S(=O)(=O)Oc2c(C)cc(-c3nn(C)c(=O)c4ccccc34)cc2C)cc1 2152873 APXRBRQGEPTJRS-UHFFFAOYSA-N 434.517 4.293 0 30 IIAC COc1cc(C2CC(=O)N(c3ccc(OC(F)(F)F)cc3)C(=O)C2)cc(OC)c1OC 2151496 KFLUTJKCZDGWRK-UHFFFAOYSA-N 439.386 4.048 0 30 IIAC CCOc1ccc2nc(NC(=O)CSc3nc4sc(C)c(C)c4c(=O)[nH]3)sc2c1 12494251 PULMLSTYRFUGHF-UHFFFAOYSA-N 446.579 4.341 0 30 IIAC Cc1ccc(-c2nn(CN3CCCN(c4ccc(C(F)(F)F)cn4)CC3)c(=S)[nH]2)cc1 14129465 URWWAOWOYSFTRM-UHFFFAOYSA-N 448.518 4.500 0 30 IIAC Cc1cc(S(=O)(=O)c2ccc(Cl)cc2)sc1C(=O)NC[C@H](O)c1ccccc1 1033247 HSVIYEDNQAJBAJ-KRWDZBQOSA-N 435.954 4.006 0 30 IIAC O=S(=O)(CCN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc(F)cc1 96298872 COQLSIWWTRGVGP-UHFFFAOYSA-N 438.568 4.007 0 30 IIAC FC(Br)(Br)C(F)(F)C(F)(Br)Br 90557353 UFNADSRPYOEKAI-UHFFFAOYSA-N 431.641 4.448 0 30 IIAC CSc1nnc(-c2ccc(S(=O)(=O)Oc3cccc(C(F)(F)F)c3)s2)n1C 2152860 WBJLRGJCEJFXED-UHFFFAOYSA-N 435.474 4.052 0 30 IIAC CCOC(=O)Cn1cnc2c(oc3nc(-c4ccccc4)cc(-c4ccccc4)c32)c1=O 1034599 OZTYRUAOLNPUGZ-UHFFFAOYSA-N 425.444 4.435 0 30 IIAC CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 34291688 NRRBBBBGBKFGII-FQEVSTJZSA-N 427.497 4.147 0 30 IIAC COc1cccc(OC)c1C(=O)Nc1ccccc1NC(=O)c1c(OC)cccc1OC 1048273 QSBQMOJBTWCJOC-UHFFFAOYSA-N 436.464 4.226 0 30 IIAC CC(C)(NC(=O)c1ncc2ccccc2c1OCc1ccc(C(F)(F)F)cc1)C(=O)O 39134248 ALFFFXYAVMYFRM-UHFFFAOYSA-N 432.398 4.426 0 30 IIAC CC[C@@H]1C(=O)[C@@H]2[C@H](C[C@H](O)[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCC(=O)OC)[C@@]2(C)CC[C@@H](O)C[C@@H]12 1774020869 HEDCTZKNDHOXBU-CTYVTXFWSA-N 448.644 4.381 0 30 IIAC COC(=O)[C@@](O)(c1ccc(N(C)C(=O)Nc2ccc(F)c(Cl)c2)cc1)C(F)(F)F 3067624 BKZQQEMPBKCAHZ-KRWDZBQOSA-N 434.773 4.070 0 30 IIAC CC1=NN(CCOC(=O)Nc2ccccc2)C(=O)[C@H]1/N=N/c1ccc([N+](=O)[O-])cc1Cl 100055719 TVLFDYXFHZZILW-AWZKZOKMSA-N 444.835 4.167 0 30 IIAC CCCC(=O)c1c(O)c(C)c(O)c(Cc2c(O)c(C(=O)CCC)c(O)c(C)c2OC)c1O 4216806 QWRNQLIWXKNUNM-UHFFFAOYSA-N 446.496 4.396 0 30 IIAC biogenic COC(=O)C[C@@H]1CCc2c1n(Cc1ccc(Cl)cc1)c1c(S(C)(=O)=O)cc(F)cc21 64032653 BTCIUPAZKIUWIE-AWEZNQCLSA-N 449.931 4.479 0 30 IIAC CCC(C)(C)C(=O)O[C@@H]1C[C@H](C)C=C2C=C[C@H](C)[C@H](CC[C@H](O)C[C@@H](O)CC(=O)O)[C@@H]21 242722823 XWLXKKNPFMNSFA-KABAWQGKSA-N 436.589 4.106 0 30 IIAC biogenic O=C(O)C[C@@H](CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccccc1 1033260 KOTAHNXLRXGYMT-MRXNPFEDSA-N 436.430 4.129 0 30 IIAC Cn1c(C[C@@H]2Sc3ccccc3NC2=O)nnc1SCC(=O)c1ccc(Cl)cc1 1039264 NSCGMOAHKPMXEL-KRWDZBQOSA-N 444.969 4.099 0 30 IIAC O=C(OC[C@H]1O[C@@H](OC(=O)c2ccccc2)C[C@@H]1OC(=O)c1ccccc1)c1ccccc1 13436296 BEODWWVAXXZRMB-ZRBLBEILSA-N 446.455 4.041 0 30 IIAC in-vitro CC(=NOC(=O)c1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1N1CCOCC1 254439434 OVCPTNMUNJAAND-UHFFFAOYSA-N 427.810 4.171 0 30 IIAC COC(=O)CC[C@H]1N=C(c2ccccn2)c2cc(Br)ccc2-n2c(C)cnc21 590015 CYHWMBVXXDIZNZ-QGZVFWFLSA-N 439.313 4.184 0 30 IIAC Cc1cc(CN2CCN(C(=O)c3ccc(Oc4ccc(C(F)(F)F)cn4)cc3)CC2)no1 32845232 ZFZAZTQBMQYPDS-UHFFFAOYSA-N 446.429 4.147 0 30 IIAC CN(C(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)OC(C)(C)C)C1CCCC1 2265341870 DVLHHCKRXKOXMB-KRWDZBQOSA-N 425.367 4.286 0 30 IIAC Cc1nc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1 2265385787 UOEBBFGHCCSOJE-UHFFFAOYSA-N 441.372 4.121 0 30 IIAC Cn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccc2ccccc2c1 1032554 GMLUYNQHGGYFMY-UHFFFAOYSA-N 432.505 4.137 0 30 IIAC O=C(Nc1ccc2c(c1)OCCO2)[C@@H]1Cc2ccccc2N1C(=O)OCc1ccccc1 1034755 ZCYQETPXFWOUKY-NRFANRHFSA-N 430.460 4.164 0 30 IIAC O=C(c1cc(F)cc2c1OCOC2)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20223628 SYIPASTZOIFZPV-UHFFFAOYSA-N 432.495 4.240 0 30 IIAC Nc1nc(C(F)(F)F)cc(=O)n1N=Cc1ccc(OCc2c(F)cccc2Cl)cc1 254569412 OODALGXMGBVYRB-UHFFFAOYSA-N 440.784 4.098 0 30 IIAC O=C(NCCc1nc2ccc(C(=O)O)cc2[nH]1)OCC1c2ccccc2-c2ccccc21 521396600 PJYXHCQPJFPTFB-UHFFFAOYSA-N 427.460 4.342 0 30 IIAC Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1cccnc1Sc1ccccc1 12340550 CXKDKKNJRCXAFS-UHFFFAOYSA-N 427.551 4.044 0 30 IIAC O=C(O[C@H]1C[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)CO1)c1ccccc1 83324011 HYQISMBJGQVBLA-ZRBLBEILSA-N 446.455 4.041 0 30 IIAC C[C@@H]1CN(c2ncc(C(=O)OCc3ccc(Cl)cc3)c(C(F)(F)F)n2)C[C@@H](C)O1 1026988 RAPVCYBZOYLOJB-VXGBXAGGSA-N 429.826 4.119 0 30 IIAC COc1ccc(S(=O)(=O)NCCSc2cc(C(F)(F)F)nc3ccccc23)cc1 6198890 FBPMDXZCIFVKHY-UHFFFAOYSA-N 442.484 4.333 0 30 IIAC Cc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Sc3ccc(C(F)(F)F)cc3)cc12 39134247 WEIZPTMJAMGRLX-UHFFFAOYSA-N 436.411 4.233 0 30 IIAC O=S(=O)(O)c1cc2ccccc2cc1Cc1cc2ccccc2cc1S(=O)(=O)O 1842991 IEEFKQBMXIUUGX-UHFFFAOYSA-N 428.487 4.077 0 30 IIAC CSc1nnc(-c2ccc(S(=O)(=O)Oc3cc(Cl)cc(Cl)c3)s2)n1C 2152859 LFPXRVFORZTHOZ-UHFFFAOYSA-N 436.367 4.340 0 30 IIAC CC(=O)[C@]12CC[C@@]3(O[C@H](CCC(=O)O)O1)[C@H]1CCC4=CC(=O)CC[C@]4(C)[C@H]1CC[C@]23C 33650121 AXWLQRRFZXEYQQ-DSPCPBBFSA-N 430.541 4.206 0 30 IIAC CC(C)(C)c1cc2nc(C(F)(F)F)cc(N3CCN(C(=O)c4cccs4)CC3)n2n1 1040003 OMELIBRYJILYBH-UHFFFAOYSA-N 437.491 4.070 0 30 IIAC Cc1[nH]c2ccccc2c1CC(=O)N[C@H](Cc1ccccc1)C(=O)N(C)c1ccccc1 210318655 ACDFWSNAQWFRRF-RUZDIDTESA-N 425.532 4.409 0 30 IIAC CN(Cc1ccccc1)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 584883624 XLRGJNLCIGABIX-XMMPIXPASA-N 430.504 4.110 0 30 IIAC CO[C@@H]([C@@H](C)O)[C@@H](C)[C@H]1O[C@@]1(C)C[C@H](C)/C=C/C=C(\C)[C@H]1O[C@@H](CC(=O)O)CC[C@@H]1C 585671701 ISZXEMUWHQLLTC-HFAHVUFCSA-N 438.605 4.363 0 30 IIAC COc1cc(C(=O)NC(=S)Nc2nc(-c3ccc(F)cc3)cs2)cc(OC)c1OC 1048113 BHQNVVRMVOCZSS-UHFFFAOYSA-N 447.513 4.102 0 30 IIAC COc1cc2c(cc1OC)[C@@]1(C)N(CC2)C(C(=O)c2ccccc2)=NN1c1ccccc1 8636983 AXFQBVFBLJHGRV-SANMLTNESA-N 427.504 4.451 0 30 IIAC CC(C)N(Cc1ccccc1)S(=O)(=O)c1ccc(CNC(=O)c2ccccc2)s1 1033822 FIMKNTGYVXLQTN-UHFFFAOYSA-N 428.579 4.277 0 30 IIAC Cc1nn(Cc2nnc(SCc3ccccc3Cl)n2C)c(C)c1Br 1037713 CKZLJHJYHJDMDI-UHFFFAOYSA-N 426.771 4.385 0 30 IIAC O=C(O)C[C@H](CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccccc1 1033259 KOTAHNXLRXGYMT-INIZCTEOSA-N 436.430 4.129 0 30 IIAC CCOC(=O)C1=C(Nc2ccc(OC(=O)Nc3ccccc3)cc2)C(=O)N(C(C)(C)C)C1 1038632 FYWNRSFPBMMGKJ-UHFFFAOYSA-N 437.496 4.167 0 30 IIAC CC(C)(C)c1cc2nc(C(F)(F)F)cc(N3CCN(C(=O)Nc4ccccc4)CC3)n2n1 1040004 XUIXZKYAPKPCJJ-UHFFFAOYSA-N 446.477 4.400 0 30 IIAC CC(C)(C)OC(=O)N[C@@H](Cc1cn(C(=O)OC2CCCCC2)c2ccccc12)C(=O)O 2381461 DRAYDYINHRBITR-SFHVURJKSA-N 430.501 4.479 0 30 IIAC in-vitro CC(C)(C)OC(=O)N1CCC(NC2CCC(NC(=O)OCc3ccccc3)CC2)CC1 309962553 JDIDFPGLDQLADF-UHFFFAOYSA-N 431.577 4.213 0 30 IIAC CN(C)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 44320326 TWNGBHYOIMBXEN-DEOSSOPVSA-N 430.504 4.287 0 30 IIAC CCCCCCN1CCCCCCN(CCCCCC)C(=O)COCCOCC1=O 139097892 LSDRLQXTHKTQGA-UHFFFAOYSA-N 426.642 4.411 0 30 IIAC O=C(N[C@H](C[C@@H]1C(=O)Nc2ccccc21)C(=O)O)OCC1c2ccccc2-c2ccccc21 713773542 JLKDRJNEVVDHFA-NZQKXSOJSA-N 442.471 4.104 0 30 IIAC Cn1nc(-c2ccc(S(=O)(=O)N=[S@@](C)(=O)c3ccccc3)s2)cc1C(F)(F)F 12367033 KYSYXZWOZRQXLG-MHZLTWQESA-N 449.501 4.013 0 30 IIAC O=C(N[C@@H](Cn1ccc2cccnc21)C(=O)O)OCC1c2ccccc2-c2ccccc21 253182521 IPVHMTCQKVLQRA-QFIPXVFZSA-N 427.460 4.028 0 30 IIAC CC[C@H](NC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1)C(=O)Nc1cccc(C)c1 38806907 YDDKNAMCSDQSOB-QFIPXVFZSA-N 445.519 4.403 0 30 IIAC NCCCCCCCCCCNCCN1CCN(CCCCCCCCCCN)CC1 2265381413 DZOASMMITGLMLU-UHFFFAOYSA-N 439.777 4.353 0 30 IIAC CCON=C(C)c1ccccc1OCc1c(Br)c(=O)n(-c2ccccc2)n1C 254486432 ZYKCIVANWHFSBJ-UHFFFAOYSA-N 444.329 4.278 0 30 IIAC CC(C)NC[C@@H](O)COc1ccc(CC(=O)OCC[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)cc1 2265357448 IPGLIOFIFLXLKR-BKYNKYDCSA-N 429.601 4.117 0 30 IIAC Cc1nn(C)c(Oc2ccc(Cl)cc2)c1-c1noc(C)c1C(=O)N1C[C@H](C)O[C@H](C)C1 1615773744 UMOYLCBWIXEUJS-BETUJISGSA-N 444.919 4.387 0 30 IIAC COc1cc(C(=O)O[C@@H]2C/C(C)=C\CC[C@]3(C)O[C@@H]3[C@@H](O)[C@@H]2C(C)C)cc(OC)c1OC 504543502 JOMAEHBZUXNYRX-VSIJZBRKSA-N 448.556 4.159 0 30 IIAC O=c1cc(CSc2nnc(O)n2-c2cccc(C(F)(F)F)c2)c2ccc(O)cc2o1 12370005 ZNJNXZCRXDPWJA-UHFFFAOYSA-N 435.383 4.096 0 30 IIAC CCOC(=O)[C@](O)(c1ccc(N(C)C(=O)Nc2cccc(Cl)c2)cc1)C(F)(F)F 2027010 DUTVWHYSESZQBL-GOSISDBHSA-N 430.810 4.321 0 30 IIAC COc1ccc(CCN2C(=O)c3cccc4c(Br)ccc(c34)C2=O)cc1OC 12367918 NJYCIHMIELBMFN-UHFFFAOYSA-N 440.293 4.458 0 30 IIAC COc1cccc(CC(=O)NC2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1 19880016 WAFZQDSBHBOBCQ-UHFFFAOYSA-N 427.854 4.090 0 30 IIAC O=C(NCc1cc2c(c(I)c1O)CCCC2)OCc1ccccc1 59687559 RMVASUJSNRDMDT-UHFFFAOYSA-N 437.277 4.302 0 30 IIAC Cn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1-c1ccc2nonc2c1 1040127 CJAFNPYHZMFVIS-UHFFFAOYSA-N 435.296 4.056 0 30 IIAC CC1=NN(CCOC(=O)Nc2ccccc2)C(=O)[C@@H]1/N=N/c1ccc([N+](=O)[O-])cc1Cl 100055716 TVLFDYXFHZZILW-DUPNKOKHSA-N 444.835 4.167 0 30 IIAC O=C(OC[C@H](O)CO)c1ccccc1Nc1ccnc2c(SC(F)(F)F)cccc12 33604931 LORGTCOAKOCBNL-GFCCVEGCSA-N 438.427 4.100 0 30 IIAC COc1ccc([C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC 95748990 XRJWKMPCKUFVAV-HSZRJFAPSA-N 433.460 4.368 0 30 IIAC C=CC(=O)N1CCC(F)(CNc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)CC1 217840266 OXOXFDSEGFLWLU-UHFFFAOYSA-N 447.514 4.447 0 30 IIAC OC(c1ccsc1I)c1ccsc1I 98209720 IFGLCBHJMMWROD-UHFFFAOYSA-N 448.088 4.101 0 30 IIAC CCC(C)(C)C(=O)O[C@@H]1C[C@H](C)C=C2C=C[C@H](C)[C@H](CC[C@H](O)C[C@H](O)CC(=O)O)[C@@H]21 242722825 XWLXKKNPFMNSFA-PTEQGKRASA-N 436.589 4.106 0 30 IIAC biogenic CC(C)NC[C@H](O)COc1ccc(CC(=O)OCC[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)cc1 2265357449 IPGLIOFIFLXLKR-PICATGQPSA-N 429.601 4.117 0 30 IIAC O=C(CC1(CN2Cc3ccccc3C2=O)CCCCC1)N1CCN(c2ccc(F)cc2)CC1 952963497 UISDKKRRNVZILZ-UHFFFAOYSA-N 449.570 4.471 0 30 IIAC Cn1cnc(S(=O)(=O)NCc2c(Cl)cccc2Sc2ccc(Cl)cc2)c1 1032827 MYODKOOGSIMHAB-UHFFFAOYSA-N 428.366 4.357 0 30 IIAC C[C@@H]1[C@H]2NC[C@H](C)C[C@]2(O)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](N)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]21 136034197 ZPTJKUUQUDRHTL-AEEMEBLISA-N 430.677 4.304 0 30 IIAC O=C(N[C@H](Cn1ccc2cccnc21)C(=O)O)OCC1c2ccccc2-c2ccccc21 253182518 IPVHMTCQKVLQRA-JOCHJYFZSA-N 427.460 4.028 0 30 IIAC O=C(NCCN1CCN(Cc2ccccc2)CC1)Nc1ccc(OCc2ccccc2)cc1 19834837 AOBGTIZKLWMBBF-UHFFFAOYSA-N 444.579 4.205 0 30 IIAC CCOC(CN(CCc1ccccc1)C(=O)[C@@H](N)Cc1ccc2ccccc2c1)OCC 1503954226 VNEKYABZTRJRIW-VWLOTQADSA-N 434.580 4.180 0 30 IIAC Cc1nc(C(F)(F)F)ccc1C(=O)NCc1nc(-c2ccc(C(F)(F)F)cc2)no1 1028818 XYVATDWCCLWAQN-UHFFFAOYSA-N 430.308 4.408 0 30 IIAC O=C(OC[C@@H](O)CO)c1ccccc1Nc1ccnc2c(SC(F)(F)F)cccc12 33604932 LORGTCOAKOCBNL-LBPRGKRZSA-N 438.427 4.100 0 30 IIAC CCOC(=O)c1cc(=O)c2ccc(OC(=O)c3cccnc3Oc3ccccc3)cc2o1 1043166 XIMSUOVDHFWDGO-UHFFFAOYSA-N 431.400 4.376 0 30 IIAC CS(=O)(=O)c1sc(C(=O)NC(=O)Nc2cccc(C(F)(F)F)c2)c2c1C=CCC2 12367101 XXEIBQPIWDTDKW-UHFFFAOYSA-N 444.456 4.092 0 30 IIAC COc1ccc2c(c1)c(CC(=O)O[C@H](C)[C@@H](C)O)c(C)n2C(=O)c1ccc(Cl)cc1 38192528 ZJTNVASNQTXDQP-HUUCEWRRSA-N 429.900 4.155 0 30 IIAC Cc1cn([C@H]2CCCN(C(=O)OCC3c4ccccc4-c4ccccc43)C2)nc1C(=O)O 757010271 OPXWTSQDDWAEJT-KRWDZBQOSA-N 431.492 4.476 0 30 IIAC O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](C(=O)OCC2c3ccccc3-c3ccccc32)N1 55161963 JDCQBHAAIOTCHZ-UKILVPOCSA-N 438.483 4.164 0 30 IIAC c1ccc(CO[C@@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]3OC[C@H]2O3)cc1 43867245 JSRSLTCFTYHIRT-LXSUACKSSA-N 432.516 4.498 0 30 IIAC CC(C)N(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)c2ccccc2)s1 1033823 POXKEODUMFDZRJ-UHFFFAOYSA-N 435.592 4.180 0 30 IIAC Cn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCc1ccc(Cl)cc1Cl 1039247 KTHQMRMQABOEKY-UHFFFAOYSA-N 446.363 4.252 0 30 IIAC C[C@H](CCCC(CO)CO)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 96341594 KWZLHGRUZVXWLT-SHWZKCDCSA-N 436.677 4.384 0 30 IIAC C[C@]12CC(=O)N[C@@H]1N(C(=O)c1ccccc1)[C@@H](c1ccccc1OC(=O)c1ccccc1)C2 43620471 SPSOPJXALCOOAI-ZFWHIUCFSA-N 440.499 4.345 0 30 IIAC CSc1scc(NS(=O)(=O)c2ccc(Cl)cc2)c1S(=O)(=O)C(C)C 8648557 QHRODQUGHZCVFG-UHFFFAOYSA-N 426.006 4.106 0 30 IIAC Cc1ccc(NC(=S)NC(=O)[C@H](C)n2c(-c3ccccc3)nc3ccccc3c2=O)cc1 33866468 PONOWPFNRWRRPB-KRWDZBQOSA-N 442.544 4.446 0 30 IIAC COc1ccccc1C(=O)N=S1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 20443170 UCQAFAQQEPNZFE-UHFFFAOYSA-N 431.867 4.225 0 30 IIAC Cn1ncc(Cl)c1-c1cc(C(=O)N[C@@H](CN)Cc2ccc(F)c(F)c2)sc1Cl 209059134 AHDFWNJLFALBJP-SNVBAGLBSA-N 445.322 4.033 0 30 IIAC CC(C)CCCCCCCCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](O)[C@H]1O 232321439 NCHJGQKLPRTMAO-XWVZOOPGSA-N 430.626 4.129 0 30 IIAC CC1(C)C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](C(=O)O)C(C)(C)N1O 33706589 FEDYWNJTEUNDMB-RTWAWAEBSA-N 438.524 4.247 0 30 IIAC in-vitro O=C(Nc1nc2c(Br)cc(Br)cc2c(=O)s1)c1ccco1 12340402 YRYLDBALBPBKPD-UHFFFAOYSA-N 430.077 4.027 0 30 IIAC CC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)[C@H](O)[C@H](c1ccc(O)cc1O)O2 33832202 GKENRJIRKFSNED-ZCYQVOJMSA-N 440.492 4.204 0 30 IIAC biogenic O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc2c(c1)OCO2 2387011 LEQQCUYJHOCYJF-OAQYLSRUSA-N 431.444 4.470 0 30 IIAC COC(=O)c1nn(-c2ccccc2)c(Sc2ccc(Br)cc2)c1C=NO 254850966 GVNDVVSIEJLWCX-UHFFFAOYSA-N 432.299 4.381 0 30 IIAC O=S(=O)(Nc1ccc(Cl)cc1)c1ccc(Cl)cc1I 1040974 GGBIBRKBHXOMFG-UHFFFAOYSA-N 428.078 4.399 0 30 IIAC O=S(=O)(Nc1cscc1S(=O)(=O)c1ccccc1)c1ccccc1C(F)(F)F 36048340 IQBONNIUEHJJQP-UHFFFAOYSA-N 447.481 4.401 0 30 IIAC CC(C)=CCc1c(-c2ccc(O)cc2O)oc2c3c(cc(O)c2c1=O)O[C@H](C(C)(C)O)C3 13309937 ZDJLVJJUSHPYOI-FQEVSTJZSA-N 438.476 4.160 0 30 IIAC endogenous,in-man O=S(=O)(O)c1ccc2cc(Cc3ccc4cc(S(=O)(=O)O)ccc4c3)ccc2c1 39251844 NOKFJMKCHWGVBY-UHFFFAOYSA-N 428.487 4.077 0 30 IIAC COC(=O)c1cc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)c(C(F)(F)F)s1 1030987 FSYNOCBAAFALTL-UHFFFAOYSA-N 433.473 4.395 0 30 IIAC CN(C)Cc1cccc(N[C@H](c2ccccc2)[C@H]2C(=O)Nc3cc(C(=O)N(C)C)ccc32)c1 100014965 VWRSWGSWTLOXEU-LOSJGSFVSA-N 442.563 4.339 0 30 IIAC CC(=O)[C@]12CC[C@@]3(O[C@H](CCC(=O)O)O1)[C@@H]1CCC4=CC(=O)CC[C@]4(C)[C@@H]1CC[C@]23C 256349129 AXWLQRRFZXEYQQ-AHDINGMISA-N 430.541 4.206 0 30 IIAC COc1ccc(OS(=O)(=O)c2sc(Br)cc2Br)cc1 12368990 VVAIFJBCXLOERZ-UHFFFAOYSA-N 428.123 4.049 0 30 IIAC O=c1c(Cl)c(N2CCOCC2)cnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl 1046453 NWYARXHQCPJYBC-UHFFFAOYSA-N 428.625 4.048 0 30 IIAC CN(C)c1ccc(C(=O)N2CCN(c3cc(C(F)(F)F)nc4ccccc34)CC2)cc1 19834612 QDUKGMPARKWDLS-UHFFFAOYSA-N 428.458 4.282 0 30 IIAC Cc1nn(-c2ccccc2)nc1C(=O)N1CCN(C2c3ccccc3-c3ccccc32)CC1 19835185 UXZAZMVIEXKNSF-UHFFFAOYSA-N 435.531 4.104 0 30 IIAC C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5CC(=O)CC[C@@]54C)[C@@H]3CC[C@H]1[C@@]2(C)O 299803300 HIDAYMRWVVNXAO-GIYMPXGUSA-N 427.629 4.095 0 30 IIAC Cc1ccc(C(=O)CSc2nccc(-c3nn(-c4ccc(F)cc4)ccc3=O)n2)cc1 1047654 GECJAVVKQIZZJC-UHFFFAOYSA-N 432.480 4.112 0 30 IIAC O=S(=O)(O)c1ccc2ccccc2c1Cc1c(S(=O)(=O)O)ccc2ccccc12 1841284 DQBNLFRFALCILS-UHFFFAOYSA-N 428.487 4.077 0 30 IIAC CN(C)Cc1cccc(N[C@@H](c2ccccc2)[C@@H]2C(=O)Nc3cc(C(=O)N(C)C)ccc32)c1 73096228 VWRSWGSWTLOXEU-RPBOFIJWSA-N 442.563 4.339 0 30 IIAC CCOC(=O)c1c2ccc(OCC(=O)NN=Cc3ccc(Cl)cc3)cc2n2ccccc12 8673010 JXEQNKIGNUUZKM-UHFFFAOYSA-N 449.894 4.452 0 30 IIAC COC(=O)c1c(N=CN(C)C)sc2c1CCN(c1ncc(C(F)(F)F)cc1Cl)C2 254577806 LIPWCRFXAHYZJZ-UHFFFAOYSA-N 446.882 4.386 0 30 IIAC CN(C(=O)[C@@H](Cc1ccc(Br)cc1)NC(=O)OC(C)(C)C)C1CCCC1 2265341871 DVLHHCKRXKOXMB-QGZVFWFLSA-N 425.367 4.286 0 30 IIAC COc1cc2c(cc1OC)[C@@H](C)N(C(=S)Nc1cc(OC)c(OC)c(OC)c1)CC2 3126466 GSIAGQBXBKKKBT-CYBMUJFWSA-N 432.542 4.046 0 30 IIAC COc1ccc(CN2C(=O)c3ccccc3[C@@H](C=NOCc3ccc(C)cc3)C2=O)cc1 254761143 LCNDJLGADXGUPA-XMMPIXPASA-N 428.488 4.472 0 30 IIAC O=C(N[C@H](Cc1ccc2oc(O)nc2c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 950697797 RDGLKIGUOPXQAY-OAQYLSRUSA-N 444.443 4.068 0 30 IIAC CSc1sc(C(=O)NC(=S)Nc2ccccc2Cl)cc1S(=O)(=O)C(C)C 2156779 PXFZXBPUTOIMFM-UHFFFAOYSA-N 449.044 4.432 0 30 IIAC OCCN1C[C@@H]2CC[C@H](C1)N2CCCN1c2ccccc2Sc2ccc(Cl)cc21 95811538 VZZSHIKPVWKZGK-KDURUIRLSA-N 430.017 4.474 0 30 IIAC O=C1c2ccccc2C(=O)N1CCCn1cc(S(=O)(=O)c2ccccc2)c2ccccc21 38513916 XXFXFXQYKZSFER-UHFFFAOYSA-N 444.512 4.160 0 30 IIAC COc1ccc([C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1O 2505597 FZFJDCMODFJAAT-OAQYLSRUSA-N 433.460 4.455 0 30 IIAC CCCc1nc2ncnn2c(CCC)c1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 33895366 JXCAYAREKJXQKK-UHFFFAOYSA-N 438.539 4.467 0 30 IIAC Cc1cc(C(=O)NC2CCN(Cc3c(F)cccc3Cl)CC2)nn1-c1ccccc1 8618219 MANCXBBGLSGFHZ-UHFFFAOYSA-N 426.923 4.368 0 30 IIAC O=C(c1ccc(Nc2ccnc3ccccc23)cc1)c1ccc(N(CCO)CCO)cc1 31438948 PHTLFWMQFCGNHI-UHFFFAOYSA-N 427.504 4.000 0 30 IIAC O=C(Nc1cccc(Br)c1)N1CCN(c2ncccc2C(F)(F)F)CC1 18130738 VMSXPWDXJXYSEG-UHFFFAOYSA-N 429.240 4.217 0 30 IIAC O=C(CN1C[C@H]2CCC[C@H](Cc3ccc(Cl)cc3)[C@H]2C1)Nc1ccc2nc(O)[nH]c2c1 536558808 AFFLOFZORVRBBR-MBOZVWFJSA-N 438.959 4.451 0 30 IIAC CC(C)(C)OC(=O)N1CCC(c2c3c(nn2CCOCc2ccccc2)CCOC3)CC1 669371761 ZDGSEOOIWJJLDD-UHFFFAOYSA-N 441.572 4.287 0 30 IIAC CNC(=O)c1cc(Oc2ccc(CNC(=O)Nc3cc(Cl)ccc3OC)cc2)ccn1 146041310 CEDLUALYYLNBRI-UHFFFAOYSA-N 440.887 4.217 0 30 IIAC CC(C)(C)C(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C 44712529 MFNKUOBOAMIHNU-HEDGWYKQSA-N 428.569 4.472 0 30 IIAC Cc1c(C(=O)O)cnn1C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1 725241106 XMGMVRRXBVIIKQ-UHFFFAOYSA-N 431.492 4.476 0 30 IIAC CC(C)C[C@@H](O)C[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 40164341 VGCSSPQIZFVVCH-MYKQRDHBSA-N 436.677 4.381 0 30 IIAC endogenous,in-man NC(=O)c1sc(-c2ccsc2)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1 2153694 BQZOJRKIOQHISH-UHFFFAOYSA-N 432.470 4.395 0 30 IIAC O=C(CSCc1ccccc1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 13469236 KVPTUKUIWVJEJL-UHFFFAOYSA-N 429.895 4.336 0 30 IIAC O=S(=O)(Oc1cccc(C(F)(F)F)c1)c1cc(S(=O)(=O)c2ccccc2)cs1 2153048 DKRPUSGGXFECLD-UHFFFAOYSA-N 448.465 4.367 0 30 IIAC COc1ccc([C@@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2C(=O)OC(C)(C)C)cc1 214487008 WTLIRKDJWDADOA-DUXKGJEZSA-N 441.480 4.200 0 30 IIAC COc1cc(C(=O)Nc2cc(OC(C)(C)C)ccc2-n2cncn2)ccc1OCC1CC1 2265378663 HJMHCWCMIHLGJS-UHFFFAOYSA-N 436.512 4.494 0 30 IIAC O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCN(c2ncccc2C(F)(F)F)CC1 13469213 QKPUEHXRIDTYLR-UHFFFAOYSA-N 434.340 4.353 0 30 IIAC CC(C)=CC[C@]12Oc3c4c(cc(O)c3C(=O)[C@@]1(O)Oc1cc(O)ccc12)OC(C)(C)C=C4 14690604 DBROKYAXMOREQD-JWQCQUIFSA-N 436.460 4.190 0 30 IIAC biogenic,in-vitro Cc1cc(-c2nc(-c3ccnn3S(=O)(=O)c3cccc(C(F)(F)F)c3)cs2)no1 1031922 LKSIGYAPUBKWOA-UHFFFAOYSA-N 440.428 4.226 0 30 IIAC Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2NS(=O)(=O)c2ccc(C)cc2)cc1 1046856 AMACBYWWJKXPSU-UHFFFAOYSA-N 434.514 4.044 0 30 IIAC CCCCCCCC1(CC[C@H]2[C@@H](O)C[C@@H](O)[C@@H]2C/C=C\CCCC(=O)O)OCCO1 72400692 WBBASUHFDDBSQH-QPCWQMGMSA-N 426.594 4.429 0 30 IIAC CC(=O)[C@]12CC[C@@]3(O[C@H](CCC(=O)O)O1)[C@H]1CCC4=CC(=O)CC[C@]4(C)[C@@H]1CC[C@]23C 33650120 AXWLQRRFZXEYQQ-XKGOBSGTSA-N 430.541 4.206 0 30 IIAC CC(C)C[C@H](O)C[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 40164342 VGCSSPQIZFVVCH-MWMWQUOISA-N 436.677 4.381 0 30 IIAC endogenous,in-man CCOC(=O)/C=C(\C)C[C@@H]1OC[C@H](C/C=C\[C@@H](C)[C@H](C)O)[C@H]2OC3(CCCCC3)O[C@@H]12 22002617 BIEXLSWVHLKDNH-KPBZZQOSSA-N 436.589 4.309 0 30 IIAC N=C(NC(=O)c1cccc(Cn2cc(C(F)(F)F)ccc2=O)c1)c1ccc(Cl)cc1 20230248 NABTVZHWGNDIKB-UHFFFAOYSA-N 433.817 4.324 0 30 IIAC C[S@](=O)(=NC(=O)c1ncc(C(F)(F)F)cc1Cl)c1ccc(C(F)(F)F)cn1 100215802 BQTUVMXCJYCJBW-HHHXNRCGSA-N 431.745 4.465 0 30 IIAC CN(C)C(=O)CCCCCCCC[C@H](CCCCCCCC(=O)O)OS(=O)(=O)O 34065240 KCWIJBWWCQBVGH-GOSISDBHSA-N 437.599 4.199 0 30 IIAC COc1ccc(Br)c(OC)c1C(=O)NC(=O)Nc1c(C)cccc1Cl 1031262 YJCVVQYMYWWAPT-UHFFFAOYSA-N 427.682 4.390 0 30 IIAC COc1cc(OC)c([C@@H]2SCCN2S(=O)(=O)c2cccc3ccccc23)cc1OC 38806583 FPOHCAYEBKVFJH-QFIPXVFZSA-N 445.562 4.302 0 30 IIAC O=C(c1ccc(OC(F)(F)F)cc1)N1CCN(c2nc(-c3cccs3)ns2)CC1 12370102 FFXDCFRFEDMJPR-UHFFFAOYSA-N 440.472 4.128 0 30 IIAC CCOC(=O)c1nc(C)sc1-c1ccnn1S(=O)(=O)c1ccc(Cl)cc1Cl 1031513 QQAPUKISJOTSFP-UHFFFAOYSA-N 446.337 4.036 0 30 IIAC CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CC[C@@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 263590139 YOIYNKDARMAMBK-RMCNMCSMSA-N 448.600 4.070 0 30 IIAC COc1cccc(N2CCN(C(=O)CC3(N4Cc5ccccc5C4=O)CCCCC3)CC2)c1 1565524267 DDFPEKBOATVABA-UHFFFAOYSA-N 447.579 4.093 0 30 IIAC CC(=O)N1N=C2c3ccccc3N(S(=O)(=O)c3ccc(C)cc3)C[C@H]2[C@@H]1c1ccccc1 39269918 WIJORROJSDRJBY-RDGATRHJSA-N 445.544 4.128 0 30 IIAC COc1c(Br)cc(-c2nnn(Cc3ccc(C)cc3)n2)cc1Br 1047358 QIGRTXFGKUAHHR-UHFFFAOYSA-N 438.123 4.230 0 30 IIAC COC(=O)[C@H]1[C@@H](c2ccc(C)cc2)C[C@@H]2CC[C@H]1N2C/C=C/I 58512113 YYCOWMQMXNLRHZ-DXWKFQSLSA-N 425.310 4.053 0 30 IIAC in-vitro Cc1csc2ncnc(N3CCN(C(=O)Nc4ccc(OC(F)(F)F)cc4)CC3)c12 1027190 WXJFUONWTMRZFE-UHFFFAOYSA-N 437.447 4.252 0 30 IIAC CCS(=O)(=O)c1ccc(O)c(NC(=O)Nc2ccc(OCc3ccccc3)cc2)c1 1032434 ZIDDBLFPMZCRFZ-UHFFFAOYSA-N 426.494 4.409 0 30 IIAC COc1ccc(C=C2C(=O)N(Cc3ccc(F)cc3)CC(=O)N2Cc2ccccc2)cc1 33734758 SIPGDYWVZHOFEA-UHFFFAOYSA-N 430.479 4.246 0 30 IIAC O=c1[nH]c2ccccc2n1CCCN1CCN(Cc2ccccc2)C[C@@H]1Cc1ccccc1 223591876 HEQMWRWCAALNAN-VWLOTQADSA-N 440.591 4.149 0 30 IIAC C=CC(=O)N1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1 96168494 KALPRSFUZYGTNU-UHFFFAOYSA-N 440.507 4.217 0 30 IIAC in-vitro C[C@H](Oc1ccc(I)cc1)C(=O)Nc1ccc(Br)cc1 1042252 XAGIEUFNPLICEF-JTQLQIEISA-N 446.082 4.460 0 30 IIAC O=C(O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](C(=O)OCC2c3ccccc3-c3ccccc32)N1 39953893 JDCQBHAAIOTCHZ-ILBGXUMGSA-N 438.483 4.164 0 30 IIAC O=C(NN=Cc1ccc(F)cc1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F 12338466 KPLUVFCENSWMCC-UHFFFAOYSA-N 438.299 4.472 0 30 IIAC COc1ccc(S(=O)(=O)Nc2cccnc2Oc2ccc(C)c3c2CCC3)cc1OC 1034529 ANMBKUJXXPVWKN-UHFFFAOYSA-N 440.521 4.489 0 30 IIAC O=C(CN1CCN(C2c3ccccc3-c3ccccc32)CC1)c1ccc2c(c1)OCCCO2 22925079 UASDOACVFQPUOO-UHFFFAOYSA-N 440.543 4.418 0 30 IIAC CC1(C)C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C(C)(C)N1O 33706580 FEDYWNJTEUNDMB-LEWJYISDSA-N 438.524 4.247 0 30 IIAC in-vitro O=C(N=S1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)Nc1ccc(Cl)cc1 8648420 MVUCWZZSBAAGAW-UHFFFAOYSA-N 446.381 4.032 0 30 IIAC COc1ccc(CNCc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)cc1OC 31291285 KNQJIZGSGCGFTE-UHFFFAOYSA-N 435.911 4.346 0 30 IIAC C[C@@H](Oc1ccc(I)cc1)C(=O)Nc1ccc(Br)cc1 1042253 XAGIEUFNPLICEF-SNVBAGLBSA-N 446.082 4.460 0 30 IIAC Cn1c(C[C@H]2Sc3ccccc3NC2=O)nnc1SCC(=O)c1ccc(Cl)cc1 1039265 NSCGMOAHKPMXEL-QGZVFWFLSA-N 444.969 4.099 0 30 IIAC COc1cccc(OC)c1C(=O)N1CCCN(c2nc3ccc(Cl)cc3s2)CC1 1048436 IWNLDQPKTBRWAF-UHFFFAOYSA-N 431.945 4.319 0 30 IIAC CSc1nnc(-c2csc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)c2)n1C 1038334 NQHLSGJVKFOGAI-UHFFFAOYSA-N 434.490 4.085 0 30 IIAC CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 96347008 YOIYNKDARMAMBK-QMOMXGFOSA-N 448.600 4.070 0 30 IIAC COCCCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1csc(C)n1 2150159 PFXXTXCBIDUMGX-UHFFFAOYSA-N 437.978 4.131 0 30 IIAC Cn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1-c1ccc2nonc2c1 1040122 WSGVCBHMWRYCTI-UHFFFAOYSA-N 435.296 4.056 0 30 IIAC CC(C)(C)OC(=O)NC1CCN(CC2CCN(C(=O)OCc3ccccc3)CC2)CC1 147591532 FGPWOZTYXWEYIV-UHFFFAOYSA-N 431.577 4.024 0 30 IIAC CC[C@H](c1ccc(OP(=O)(O)O)cc1)[C@@H](CC)c1ccc(OP(=O)(O)O)cc1 3650624 JBDIWCWZUDNWTL-HDICACEKSA-N 430.330 4.317 0 30 IIAC COc1ccc(NC(=O)CCN(Cc2ccco2)S(=O)(=O)c2ccc(Cl)cc2)cc1 1040073 MRKIFJNDOMFFJI-UHFFFAOYSA-N 448.928 4.161 0 30 IIAC COC(=O)/C=C/c1cn(S(=O)(=O)c2ccc(C)cc2)c2cccc(Br)c12 22001201 DZKBCMOFVPQBFZ-DHZHZOJOSA-N 434.311 4.135 0 30 IIAC COC(=O)/C(=C\Nc1ccc(Oc2ccc(F)cc2F)nc1)NC(=O)c1ccccc1 95626702 VOUOELWBNOADCM-QGOAFFKASA-N 425.391 4.008 0 30 IIAC COc1ccc([C@H]2SCCN2S(=O)(=O)c2ccc3c4c(cccc24)CC3)cc1OC 38806687 FRNFLCYKRJAYOF-HSZRJFAPSA-N 441.574 4.392 0 30 IIAC O=C(NCCNc1ncc(C(F)(F)F)cc1Cl)C1=Cc2cc(Cl)ccc2OC1 20412770 XIWJJASPLQVRRO-UHFFFAOYSA-N 432.229 4.411 0 30 IIAC C=CC(=O)OCCOc1c(Br)cc(Br)cc1Br 31308634 AMBJXYFIMKHOQE-UHFFFAOYSA-N 428.902 4.082 0 30 IIAC COc1cc(C(=O)O[C@@H]2C/C(C)=C\CC[C@]3(C)O[C@@H]3[C@H](O)[C@@H]2C(C)C)cc(OC)c1OC 38191163 JOMAEHBZUXNYRX-SMRSPYTBSA-N 448.556 4.159 0 30 IIAC Cn1cc(CCNC(=O)c2cc(-c3ccc(Br)s3)[nH]n2)c2ccccc21 888090565 IVAMHQQBDBYNAL-UHFFFAOYSA-N 429.343 4.365 0 30 IIAC NC(=O)C1(N2CCCCC2)CCN(CCCN2c3ccccc3CCc3ccccc32)CC1 597537 NWPJLRSCSQHPJV-UHFFFAOYSA-N 446.639 4.119 0 30 IIAC in-man CC(C)=CC[C@]12Oc3cc4c(c(O)c3C(=O)[C@@]1(O)Oc1cc(O)ccc12)C=CC(C)(C)O4 14690574 WDKDKBZGSVJWSD-JWQCQUIFSA-N 436.460 4.190 0 30 IIAC biogenic,in-vitro CC(C)(C)c1cc2nc(C(F)(F)F)cc(N3CCN(C(=O)c4ccccc4)CC3)n2n1 1040001 GNDMKCFTICZNPB-UHFFFAOYSA-N 431.462 4.008 0 30 IIAC Cc1nn(C)c(Oc2ccc(Cl)cc2)c1-c1noc(C)c1C(=O)NCc1ccccn1 1615773767 XRAZCQBBNKZABC-UHFFFAOYSA-N 437.887 4.463 0 30 IIAC