smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=C(Nc1ccc(Oc2ccccc2)cc1)C1CCCCC1 512441 JOAKJHJLOODQEH-UHFFFAOYSA-N 295.382 4.998 0 40 CJAB O=C(c1cccs1)c1sccc1Cc1ccccc1 1654261 GQOLUAWSYQERER-UHFFFAOYSA-N 284.405 4.631 0 40 CJAB CCCCC[C@H]1O[C@@H]([C@H]2CC=CCC2)OC[C@@H]1CC 4706106 GXWLCBVQLPQNKP-NXOAAHMSSA-N 266.425 4.691 0 40 CJAB CC(C)c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)CO 5761646 WSKGRAGZAQRSED-SLFFLAALSA-N 286.459 4.813 0 40 CJAB biogenic,in-vitro O=C(Nc1ccccc1-c1cccs1)c1ccccc1F 15593999 HETGUNCFDCFMEV-UHFFFAOYSA-N 297.354 4.807 0 40 CJAB CCCCCCOCc1ccc(Br)cc1 71109295 CYYIPANADVBXGA-UHFFFAOYSA-N 271.198 4.546 0 40 CJAB Cc1nc(C)c(CN(C)[C@@H](C)c2ccc(Cl)cc2)s1 72296393 UVCHGZKHEUFNIQ-NSHDSACASA-N 294.851 4.606 0 40 CJAB Cc1ccsc1-c1nc(-c2c[nH]c3ncccc23)cs1 95462133 ZVJCYZDJFJZRFK-UHFFFAOYSA-N 297.408 4.723 0 40 CJAB CCC[C@H]1CC[C@H](C(=O)Oc2ccc(C)cc2)CC1 100003669 XTKVZDXBISGONO-GASCZTMLSA-N 260.377 4.507 0 40 CJAB CCC(C)(C)c1cc(C=O)c(O)c(C(C)(C)CC)c1 104015531 ICNUFRUBZPAFFF-UHFFFAOYSA-N 262.393 4.580 0 40 CJAB O=C(CCc1ccc(F)cc1)c1ccc(Cl)cc1Cl 2517407 UYGVMEVDCYICQW-UHFFFAOYSA-N 297.156 4.948 0 40 CJAB CCCCCC[C@H](C)Oc1ccc(Cl)cc1N 8730360 CHTFBATZLPECSW-NSHDSACASA-N 255.789 4.660 0 40 CJAB CSc1ccc(NC(=O)[C@@H]2[C@H](C=C(C)C)C2(C)C)cc1 22007956 MLAAEIYFLUZWAH-GJZGRUSLSA-N 289.444 4.585 0 40 CJAB Cc1ccc(NC(=O)[C@@H](C)Oc2ccccc2C(C)C)cc1 30873650 YWRFDXZTOOBYIB-OAHLLOKOSA-N 297.398 4.524 0 40 CJAB CCSc1ccccc1NC(=O)c1cccc(Cl)c1 38754997 VLBVIKAUKZGBLX-UHFFFAOYSA-N 291.803 4.704 0 40 CJAB Cc1cccc(C)c1NC(=S)Nc1cccc(F)c1C 71325975 ZOQQNWOQOCXSIT-UHFFFAOYSA-N 288.391 4.560 0 40 CJAB Cc1ccc2nc(Cc3ccc(Cl)cc3)oc2c1C 73638734 AKYJHKNNBVGVPN-UHFFFAOYSA-N 271.747 4.689 0 40 CJAB C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)CCC[C@H]12 306122504 VMNRNUNYBVFVQI-KGNZYLGSSA-N 274.448 4.988 0 40 CJAB in-vitro Cc1c(-c2ccccc2Cl)nc2ccccc2c1C(=O)O 1724666 WPVRTFXDVQVHLG-UHFFFAOYSA-N 297.741 4.562 0 40 CJAB CC1CCC(NC(=O)c2ccccc2-c2ccccc2)CC1 12999323 XGIGTGOXUIRLGX-UHFFFAOYSA-N 293.410 4.662 0 40 CJAB CC[C@H](NC(=O)Nc1ccccc1)c1ccc(C)c(C)c1 20536544 BJMWOAMMPCTRRM-KRWDZBQOSA-N 282.387 4.576 0 40 CJAB Cc1sc2nc(Cc3ccccc3)nc(Cl)c2c1C 22152764 LFVIIEJCAYODLH-UHFFFAOYSA-N 288.803 4.552 0 40 CJAB CCCOc1cccc(CNc2ccc(CC)cc2)c1 32117816 GXWLERFRWGQEDA-UHFFFAOYSA-N 269.388 4.650 0 40 CJAB Cc1[nH]c2ccccc2c1-c1csc(-c2ccco2)n1 58571272 XQUPLYYCVJVSAF-UHFFFAOYSA-N 280.352 4.860 0 40 CJAB Cc1cc(-c2nc(-c3cccc(N)c3)sc2C)ccc1F 76856706 VNHKKYHFQDUNMX-UHFFFAOYSA-N 298.386 4.815 0 40 CJAB Cc1c([C@H]2Nc3ccccc3[C@@H]2C)[nH]c2ccccc12 1584792 NQDOZQYNMBJQMG-GTNSWQLSSA-N 262.356 4.747 0 40 CJAB Brc1cc(-c2ccccc2)nc2ccccc12 1724705 IAKIEFRRBKQXIW-UHFFFAOYSA-N 284.156 4.664 0 40 CJAB Cc1cccc(C)c1C(=O)CCc1cc(F)cc(Cl)c1 2517755 QEWGWQHQIPHZCK-UHFFFAOYSA-N 290.765 4.911 0 40 CJAB C[C@@H](CC(=O)c1cc(Cl)ccc1O)CC(C)(C)C 5641410 MRIJUDSRMXUKBI-JTQLQIEISA-N 268.784 4.691 0 40 CJAB C[C@]12CC[C@@H]3[C@H]4CCCC=C4CC[C@H]3[C@@H]1CCC2=O 6067852 OLYAEHZZXXLNQQ-QXUSFIETSA-N 258.405 4.518 0 40 CJAB COc1ccc(C2=Nc3ccccc3S[C@@H](C)C2)cc1 6480865 KTJSEZXWMADWSE-LBPRGKRZSA-N 283.396 4.700 0 40 CJAB Cc1ccc(NC(=S)Nc2cccc(Cl)c2)cc1F 7350803 GSNNGXVKHYJZMH-UHFFFAOYSA-N 294.782 4.596 0 40 CJAB CC(C)CCOc1ccc(C(=O)Cc2ccccc2)cc1 346111 AXOYPCZJJZENCC-UHFFFAOYSA-N 282.383 4.537 0 40 CJAB CC(C)(C)c1ccc(C(=O)NCCC2=CCCCC2)cc1 357427 QIJWPESVYRHMIR-UHFFFAOYSA-N 285.431 4.604 0 40 CJAB Cc1ccc2c(c1)-c1nc(SC(C)C)ncc1CS2 1403608 XFJMEQBZRQPGGL-UHFFFAOYSA-N 288.441 4.558 0 40 CJAB O=C1C[C@H](c2ccc(Cl)cc2)Oc2ccc(Cl)cc21 2042517 BRSHNJAWYFBJSD-OAHLLOKOSA-N 293.149 4.700 0 40 CJAB CCCCCC(=O)C1=C[C@@H]2Cc3ccccc3[C@H]2C=C1 5645610 RKCPNNJXOWQPTJ-WMZOPIPTSA-N 266.384 4.588 0 40 CJAB CC(=O)OC/C=C(\C)CC/C=C(/C)CCC=C(C)C 5829142 ZGIGZINMAOQWLX-RWIOWDNPSA-N 264.409 4.969 0 40 CJAB biogenic,in-vitro Cc1cc(Cl)cc(C)c1NC(=S)Nc1ccccc1 6275781 SWEACGJZWJYQLR-UHFFFAOYSA-N 290.819 4.766 0 40 CJAB Cc1[nH]c2ccc(C(=O)Nc3cccc(Cl)c3)cc2c1C 6754690 FRIBPTRQUROBLI-UHFFFAOYSA-N 298.773 4.690 0 40 CJAB Clc1ccccc1Oc1nc2ccccc2nc1Cl 9336293 WVPXNRKHHBIRAO-UHFFFAOYSA-N 291.137 4.729 0 40 CJAB CC(C)(C)c1ccccc1NC(=O)/C=C/c1ccc(F)cc1 15302046 FAZWETJXOTWJTI-JLHYYAGUSA-N 297.373 4.775 0 40 CJAB CC(C)(C)c1ccc(NC(=O)c2cc(F)ccc2F)cc1 22562339 USZDTOVNXNREPI-UHFFFAOYSA-N 289.325 4.515 0 40 CJAB C[n+]1c(/C=C\c2ccc(Cl)cc2)sc2ccccc21 31911971 VIYLEZGXRAISOR-FLIBITNWSA-N 286.807 4.550 0 40 CJAB CCc1ccc([C@H](C)N[C@@H](C)c2cccc(OC)c2)cc1 37508154 FOAADCHFMZCXGB-GJZGRUSLSA-N 283.415 4.669 0 40 CJAB Fc1cccc(-c2nc3c(Cl)cccc3s2)c1 45920925 LBGWMSRQBKFRQT-UHFFFAOYSA-N 263.724 4.756 0 40 CJAB O=C(c1ccc(-c2ccccc2)cc1)c1cc(F)cc(F)c1 95916050 VIOKRLBKZWZUTP-UHFFFAOYSA-N 294.300 4.863 0 40 CJAB Cc1cc(C)c(NC(=O)c2ccc(C)cc2Cl)c(C)c1 193410094 ZZUTXAZNYLUXQS-UHFFFAOYSA-N 287.790 4.826 0 40 CJAB CCCC[C@H](CC)C(=O)c1cc(C)c(OC)c(C)c1 213583903 VECZNMKASGWNGB-AWEZNQCLSA-N 262.393 4.711 0 40 CJAB Cc1ccn2cc(-c3ccc(Cl)cc3Cl)nc2c1 151529 IJODHRIDTKTEJU-UHFFFAOYSA-N 277.154 4.617 0 40 CJAB CCOc1cccc(C(=O)Nc2ccccc2[C@H](C)CC)c1 569010 COVMHSGVUZKJFX-CQSZACIVSA-N 297.398 4.851 0 40 CJAB CC(C)(C)N=[S@]1O[C@H](c2ccccc2)c2ccccc21 4668720 KSUIQPJKEZAEGY-OXQOHEQNSA-N 285.412 4.681 0 40 CJAB C[C@@H](c1ccc2ccccc2c1)c1ccccc1C(=O)O 5763337 VGPUVBCHZSXLPG-ZDUSSCGKSA-N 276.335 4.690 0 40 CJAB in-vitro CCn1c(-c2ccccc2)cs/c1=N\c1ccccc1C 6356736 ZQWNIJLTGHPQIK-HNENSFHCSA-N 294.423 4.777 0 40 CJAB CCCOc1cccc(CNc2ccccc2Cl)c1 32122248 WZVZRDAHWLRPPB-UHFFFAOYSA-N 275.779 4.741 0 40 CJAB CC1(C)[C@@H]2CC[C@@]1(C)[C@H](OC(=O)Nc1ccc(F)cc1)C2 35193783 CKTLAWUACUNFFS-ZLENFMNRSA-N 291.366 4.589 0 40 CJAB CCCCN(C)Cc1nc(C)c(-c2ccc(Cl)cc2)o1 79059109 TVJJWUCZLLWLCB-UHFFFAOYSA-N 292.810 4.535 0 40 CJAB Cc1ccc(-c2ccc(OC(=O)c3cccs3)cc2)cc1 323552 AZXHVDIGOOXNJN-UHFFFAOYSA-N 294.375 4.943 0 40 CJAB CCCCCCNC(=O)Nc1ccc(Cl)c(Cl)c1 1700350 XTRZVEIMQUXRBC-UHFFFAOYSA-N 289.206 4.695 0 40 CJAB CCOP(=O)(C[C@@H](C)[C@H]1CC=C(C)CC1)OCC 1714985 GJGRRFCWPJYRAX-KGLIPLIRSA-N 274.341 4.635 0 40 CJAB CCOc1ccc2nc(/C=C\c3ccccc3)ccc2c1 4824803 ACPWHKXBZIPXKQ-NTMALXAHSA-N 275.351 4.804 0 40 CJAB CCCCNC(=S)Nc1ccc(Nc2ccccc2)cc1 6329886 AIAOEJHDYJZGKD-UHFFFAOYSA-N 299.443 4.517 0 40 CJAB Cc1cc(NCc2ccc(F)cc2)nc2c(C)cccc12 6541573 XQZSIADYCJLDOJ-UHFFFAOYSA-N 280.346 4.603 0 40 CJAB CCc1ccc(NC(=S)N[C@H](C)c2ccc(C)cc2)cc1 6941832 SVTGMUZZUYETDU-CQSZACIVSA-N 298.455 4.605 0 40 CJAB CC[C@H](C)OP(O[C@@H](C)CC)O[C@H](C)CC 17161943 NJJINPLVGVUXTF-SDDRHHMPSA-N 250.319 4.659 0 40 CJAB Cc1nc(CNc2ccc3c(c2)Cc2ccccc2-3)cs1 20252914 NBXJIHIKXPYLLP-UHFFFAOYSA-N 292.407 4.635 0 40 CJAB Clc1ccc(NCc2ccccc2)c(Cl)c1 21018768 CIOZTNUIZOLRED-UHFFFAOYSA-N 252.144 4.606 0 40 CJAB CC(=O)c1ccccc1Oc1cccc2ccc(C)nc12 36968752 RIJLSEOFYCLVOK-UHFFFAOYSA-N 277.323 4.538 0 40 CJAB O=Cc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1 41127062 VDQCOGHBWVESQK-UHFFFAOYSA-N 292.121 4.614 0 40 CJAB Cc1cccc(-n2c(-c3ccc(N)cc3)nc3ccccc32)c1 73739904 LUEZCJSCDTZMQF-UHFFFAOYSA-N 299.377 4.583 0 40 CJAB CC(=O)c1ccc(Oc2ccccc2Cl)cc1Cl 78942400 BZNKJNBIZKGQMY-UHFFFAOYSA-N 281.138 4.988 0 40 CJAB Cc1c(F)cccc1-c1ccc(Br)cc1 95730481 CQYAELKJHHLYFS-UHFFFAOYSA-N 265.125 4.564 0 40 CJAB CC[C@H](C)C(=O)c1ccc(Cl)c(C(F)(F)F)c1 575361053 PMJITIRGJAIUNA-ZETCQYMHSA-N 264.674 4.588 0 40 CJAB CCC(C)(C)C(=O)c1cc(OC(F)(F)F)ccc1Cl 575361581 SZXMRRXQTLAGDH-UHFFFAOYSA-N 294.700 4.858 0 40 CJAB C[C@@H](CC1CCCCC1)C1=NC(C)(C)C[C@@H](C)O1 1619071 OWVAIECJLPGTET-QWHCGFSZSA-N 251.414 4.579 0 40 CJAB CCCC(=O)Oc1ccc(C(C)(C)c2ccccc2)cc1 1684280 IUXYXCZRQZJJDM-UHFFFAOYSA-N 282.383 4.718 0 40 CJAB CN(C)c1ccc2cc3c(cc2c1)Oc1ccccc1N3 5549688 KEWKHUJTFRQBOG-UHFFFAOYSA-N 276.339 4.755 0 40 CJAB Cc1ccc(-c2c[nH]c(=S)n2-c2ccccc2)cc1 13133629 GVSVUBISEJFHJQ-UHFFFAOYSA-N 266.369 4.510 0 40 CJAB Cc1cc(C(=O)N[C@@H](C)c2ccc(Cl)s2)c(C)s1 36394451 NIGHUJZKOWLPQV-QMMMGPOBSA-N 299.848 4.571 0 40 CJAB CC[C@@H](NC)c1ccc(-c2cccc3ncccc23)cc1 67818862 SKKSTIMRDLQCFO-GOSISDBHSA-N 276.383 4.572 0 40 CJAB [N-]=[N+]=Nc1ccsc1C(=O)Nc1ccc(Cl)cc1 199614902 IKNLIPYUOOMHAG-UHFFFAOYSA-N 278.724 4.596 0 40 CJAB COc1cccc(-c2nc3cc(C(C)C)ccc3o2)c1OC 216869636 OSNFGCVVNSSKKW-UHFFFAOYSA-N 297.354 4.635 0 40 CJAB Cc1ccc2nc(C)cc(Nc3ccccc3C)c2c1 320769 SFRAYAMIZZHSPB-UHFFFAOYSA-N 262.356 4.904 0 40 CJAB Cc1ccc(OCCCCCCN2CCCC2)c(Cl)c1 2183544 FMWKZCLDKINBDH-UHFFFAOYSA-N 295.854 4.683 0 40 CJAB CC(C)(C)N=[S@@]1O[C@H](c2ccccc2)c2ccccc21 4668721 KSUIQPJKEZAEGY-UZLBHIALSA-N 285.412 4.681 0 40 CJAB Cc1ccc(C(=O)N[C@H](c2ccc(Cl)cc2)C2CC2)cc1 12935982 IRRAHPKZXSCSFW-KRWDZBQOSA-N 299.801 4.530 0 40 CJAB Cc1ccc(Oc2ccc(C(C)(C)C)cc2)c(N)c1 14629635 VFUVQJOBQOOQJF-UHFFFAOYSA-N 255.361 4.667 0 40 CJAB c1ccc(-n2nccc2-c2cccc3ccccc23)cc1 20635940 CVYFTHJYRKQBMP-UHFFFAOYSA-N 270.335 4.693 0 40 CJAB CC(C)C(=O)Nc1ccc(-c2ccccc2)cc1Cl 31982471 JDJXLQXHFJYKPJ-UHFFFAOYSA-N 273.763 4.602 0 40 CJAB Fc1ccccc1CSc1cccc(Cl)c1 95733526 FJQJESYRHURATQ-UHFFFAOYSA-N 252.741 4.771 0 40 CJAB Cc1ccc(C)c(C(=O)N[C@H](CC(C)C)c2ccccc2)c1 225464763 KTZMPJAQWUFJKI-LJQANCHMSA-N 295.426 4.821 0 40 CJAB CC(C)C[C@H](N)C1(c2ccc(C(C)(C)C)cc2)CCC1 1772715035 TUQFUYWKLCHGGP-KRWDZBQOSA-N 273.464 4.779 0 40 CJAB CCCCN(CCCC)CCc1c[nH]c2ccccc12 2018454 LZLJUZWFWYEQLY-UHFFFAOYSA-N 272.436 4.613 0 40 CJAB CC(C)(C)c1ccc(Nc2ncnc3sccc23)cc1 3284028 WSOPUDZHAYITBL-UHFFFAOYSA-N 283.400 4.732 0 40 CJAB CCCOc1ccc(CNc2ccc(F)cc2)cc1Cl 6941904 GILTXAXCGIMEQQ-UHFFFAOYSA-N 293.769 4.880 0 40 CJAB CCc1ccc(NC(=S)Nc2ccc(F)cc2C)cc1 6942395 VGVYREOYLOKMGM-UHFFFAOYSA-N 288.391 4.505 0 40 CJAB Cc1ccc(NCc2c(F)cccc2Cl)cc1C 8701716 KZCZBZDQAQIGRB-UHFFFAOYSA-N 263.743 4.708 0 40 CJAB S=C(NCCC1=CCCCC1)Nc1ccccc1Cl 13817935 PWDKKBIMYMQSRU-UHFFFAOYSA-N 294.851 4.517 0 40 CJAB COc1ccc(-c2csc(Cc3ccccc3)n2)cc1F 21667915 MKALVTBGDSFLQW-UHFFFAOYSA-N 299.370 4.549 0 40 CJAB O=C(C[C@@H]1C=CCC1)Nc1ccccc1-c1cccs1 22063884 HXBUZLPTVPLELI-CYBMUJFWSA-N 283.396 4.710 0 40 CJAB FC(F)(F)c1cccc2c(Cl)c(Cl)cnc12 41702361 HXTXLHNNXODQOR-UHFFFAOYSA-N 266.049 4.560 0 40 CJAB O=[N+]([O-])/C=C/c1ccc(-c2cc(Cl)ccc2Cl)o1 409063567 CLPSKRZOHCOKQA-AATRIKPKSA-N 284.098 4.501 0 40 CJAB Cc1ccc(Nc2cc(C)nc3ccccc23)c(C)c1 171644 FIIZJSOCFKYORX-UHFFFAOYSA-N 262.356 4.904 0 40 CJAB Cc1ccsc1C(=O)Nc1ccc(C(C)(C)C)cc1 2637695 MIZXXLLNLKLFCF-UHFFFAOYSA-N 273.401 4.606 0 40 CJAB CC(C)(C)c1nc2ccccc2c(-c2ccccc2)c1O 7719374 BFKWXUUEUCYZTD-UHFFFAOYSA-N 277.367 4.905 0 40 CJAB COc1ccccc1/C=C/c1nc2cc(Cl)ccc2o1 8321208 ZNESRPLMTVCDGU-RMKNXTFCSA-N 285.730 4.660 0 40 CJAB Cc1ccc2oc(C(=O)Nc3ccc(C(C)C)cc3)cc2n1 8793837 ZJGGDHPJAGUXNJ-UHFFFAOYSA-N 294.354 4.512 0 40 CJAB Cc1scc(C(=O)Nc2ccc(C(F)(F)F)cc2)c1C 13329591 AOEDRXKCGYJFKY-UHFFFAOYSA-N 299.317 4.636 0 40 CJAB CC[C@@H](C)Oc1cccc(NCc2ccccc2C)c1 19737547 RWBAZSHFVVJODE-OAHLLOKOSA-N 269.388 4.784 0 40 CJAB CCCOc1ccc(CNc2cc(C)ccc2C)cc1OC 32184965 SLUCAMYENUQVPQ-UHFFFAOYSA-N 299.414 4.713 0 40 CJAB CC(C)CCN(C(=O)Nc1cccc2ccccc12)C1CC1 32779616 MEMNHWGQLKNUAY-UHFFFAOYSA-N 296.414 4.882 0 40 CJAB Nc1c(Cl)cc(SC(F)(F)F)c(Cl)c1Cl 39321507 CAIJSOMYHQJDLO-UHFFFAOYSA-N 296.528 4.841 0 40 CJAB CCCCN1CCC[C@H]1c1cccnc1Oc1ccccc1 72212205 IMBSPSALPZPSSJ-SFHVURJKSA-N 296.414 4.811 0 40 CJAB Cc1ccccc1[C@@H](O)c1ccc2c(c1)oc1ccccc12 226296252 AJOFVGCTTOXYHV-FQEVSTJZSA-N 288.346 4.976 0 40 CJAB CCc1ccc2oc(C34CC5CC(CC(C5)C3)C4)nc2c1 226302309 GJSAUOIECAFGLP-UHFFFAOYSA-N 281.399 4.858 0 40 CJAB CCCC[C@H](CC)C(=O)c1cc(Cl)ccc1OC 228465885 AAGKIWLVJSOKEV-NSHDSACASA-N 268.784 4.748 0 40 CJAB O=C(CCc1cccc(F)c1)c1cc(Cl)ccc1Cl 2517356 IOQHYARVCAMWIG-UHFFFAOYSA-N 297.156 4.948 0 40 CJAB O=C(Cc1ccccc1Cl)Nc1cccc2ccccc12 3549081 YGWOPEHIZDGYKH-UHFFFAOYSA-N 295.769 4.674 0 40 CJAB O=C1C2CCC(CC2)[C@@H]1C(c1ccccc1)c1ccccc1 5664756 AGQNIGYHTAPVQA-AFMYVXGZSA-N 290.406 4.824 0 40 CJAB C[C@H]1C[C@H](C)CN(C(=O)c2sccc2-c2ccccc2)C1 5936973 PILWNRSYIANKMM-KBPBESRZSA-N 299.439 4.533 0 40 CJAB CC[C@@H](NC(=S)Nc1ccc(C)c(C)c1)c1ccccc1 6940618 GLHQNJOIQFGYSZ-QGZVFWFLSA-N 298.455 4.741 0 40 CJAB Cc1cc(C)cc(NC(=O)CCc2ccc(Cl)cc2)c1 10754969 YZBNSBYSMADWQB-UHFFFAOYSA-N 287.790 4.528 0 40 CJAB O[C@@H](c1cccc(Cl)c1)c1cc(Cl)cc(Cl)c1 15441340 ZMTMMOKKPHMKDQ-ZDUSSCGKSA-N 287.573 4.729 0 40 CJAB CCc1cccc(C)c1NC[C@@H](C)Oc1cccc(C)c1 19738066 GCYGKUBFJIPECP-MRXNPFEDSA-N 283.415 4.745 0 40 CJAB Cc1cccc(C(=O)c2ccc3c(c2)Cc2ccccc2-3)c1 196662639 NPYKBHOJSMUYDH-UHFFFAOYSA-N 284.358 4.797 0 40 CJAB CCCCc1ccc(NC(=O)Cc2ccc(C)cc2C)cc1 223843293 JPYIYLRYNLGXHH-UHFFFAOYSA-N 295.426 4.827 0 40 CJAB CC(C)C[C@@H](N)C1(c2ccc(C(C)(C)C)cc2)CCC1 1772715037 TUQFUYWKLCHGGP-QGZVFWFLSA-N 273.464 4.779 0 40 CJAB C[C@H](C=C(c1ccccc1)c1ccccc1)N1CCCCC1 1857794856 ZMLRUMAVTAARHB-GOSISDBHSA-N 291.438 4.993 0 40 CJAB Cc1cccc(-c2cc3ccccc3nc2Cl)c1 162781 VKAABFUMTLRWEO-UHFFFAOYSA-N 253.732 4.864 0 40 CJAB CC1=CC(=O)N(c2ccc(C)cc2)[C@@H]1c1ccc(Cl)cc1 2700219 PMOHVTPAEJULIP-SFHVURJKSA-N 297.785 4.683 0 40 CJAB CC(C)[C@H](Nc1ncnc2ccsc12)c1ccccc1 9912657 AWCKAZNTXBFWBB-AWEZNQCLSA-N 283.400 4.501 0 40 CJAB N[C@H](c1cc(Cl)cc(Cl)c1)C1CCCCC1 95673675 YZKYIQYQLVANCZ-ZDUSSCGKSA-N 258.192 4.574 0 40 CJAB Cc1cccc(-c2cccc(Br)c2)c1C 95730497 IYGTZSWAFAWVMQ-UHFFFAOYSA-N 261.162 4.733 0 40 CJAB Cc1[nH]c2ccccc2c1-c1nc2ccccc2s1 409191806 NSLXEGUVIMUTJE-UHFFFAOYSA-N 264.353 4.753 0 40 CJAB CC[C@H](C(=O)c1ccc(F)c(Cl)c1)c1ccccc1 575357933 JTMJUUXNUOYVNZ-ZDUSSCGKSA-N 276.738 4.856 0 40 CJAB CCCC[C@@H](CC)C(=O)c1ccc(Cl)cc1C(=O)OC 575361905 RENYVSNCACKFOM-LLVKDONJSA-N 296.794 4.526 0 40 CJAB CCS[C@@H](CC(C)=O)c1ccc(Cl)c(Cl)c1 1570335 DMHRMJNMIFTUTB-LBPRGKRZSA-N 277.216 4.767 0 40 CJAB O=C(c1cccc(Cl)c1Cl)C1CCCCC1 2514425 MZBBXEJJJGTKCH-UHFFFAOYSA-N 257.160 4.756 0 40 CJAB Cc1ccc(CCC(=O)c2cc(F)cc(Cl)c2)cc1C 2517664 SFXANJHPPWHQCT-UHFFFAOYSA-N 290.765 4.911 0 40 CJAB COc1cc(C)c2c(c1)C=C[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@H]12 6425046 ODMMIYCXIKSEIR-AXVVYFOYSA-N 296.410 4.509 0 40 CJAB COc1ccccc1-c1nc(-c2ccc(F)cc2)cs1 7846139 MQXDUBZYHGXTHL-UHFFFAOYSA-N 285.343 4.625 0 40 CJAB CN(C/C=C\c1ccccc1)Cc1cccc2ccccc12 7997897 OZGNYLLQHRPOBR-FLIBITNWSA-N 287.406 4.985 0 40 CJAB fda Cc1ccc(NCc2ncc(-c3ccccc3)o2)cc1Cl 32679596 RCEOBFCBGSZTLF-UHFFFAOYSA-N 298.773 4.916 0 40 CJAB Cc1oc(-c2cccs2)nc1CN(CC(C)C)C(C)C 40072632 FOOMBARJIWOXIB-UHFFFAOYSA-N 292.448 4.578 0 40 CJAB O[C@H](c1ccc(SC(F)(F)F)cc1)C1CCCCC1 68863866 CLORKGHLWZPEDY-ZDUSSCGKSA-N 290.350 4.912 0 40 CJAB CCc1ccc2oc(Cc3ccc(Cl)cc3)nc2c1 73638747 RXYILQABYJLCJP-UHFFFAOYSA-N 271.747 4.634 0 40 CJAB O=C(c1ccc(Cl)c(F)c1)c1cccc(F)c1Cl 95916266 XMLRLSIIDYSCCC-UHFFFAOYSA-N 287.092 4.503 0 40 CJAB CCCCC[C@H]1CC[C@H]([C@H]2CC[C@H](O)CC2)CC1 100035289 LGORKSSOIBSSJH-WNKDZCFJSA-N 252.442 4.924 0 40 CJAB O=c1oc2ccccc2cc1-c1cccc(Cl)c1Cl 216939233 MOOZNEHGGSHPMH-UHFFFAOYSA-N 291.133 4.767 0 40 CJAB CC[C@H](C(=O)c1ccc(C)c(F)c1)c1ccccc1 224071913 LGUCSBIGJHXDSI-HNNXBMFYSA-N 256.320 4.511 0 40 CJAB CSc1cc(-c2ccc(Oc3ccccc3)cc2)n[nH]1 143030 WHPKLODXZPEAJU-UHFFFAOYSA-N 282.368 4.591 0 40 CJAB Cc1ccccc1Nc1nc(-c2ccccc2)cs1 188413 AURIKSUMCGNTIQ-UHFFFAOYSA-N 266.369 4.862 0 40 CJAB Clc1ccc(-c2nnc(-c3cccs3)o2)c(Cl)c1 1403208 LKNUZNKDGINECK-UHFFFAOYSA-N 297.166 4.772 0 40 CJAB C[C@H]1CC(C)(C)N=C([C@@H](C)CC2CCCCC2)O1 1619070 OWVAIECJLPGTET-STQMWFEESA-N 251.414 4.579 0 40 CJAB O=C(CCc1cccc(Cl)c1)c1ccccc1Cl 2517242 OOLPVBCGPVYHSW-UHFFFAOYSA-N 279.166 4.809 0 40 CJAB Cc1ccc(-c2nc(-c3ccc(O)cc3O)cs2)c(C)c1 14236547 HJTLIRIFPSOGDN-UHFFFAOYSA-N 297.379 4.505 0 40 CJAB CCCCc1ccc(C(=O)c2ccc(C)cc2)cc1 37355174 WCMNRDFSQMRMCE-UHFFFAOYSA-N 252.357 4.569 0 40 CJAB Cc1cc(C(=O)c2ccc(F)cc2Cl)ccc1Cl 95916504 ARJXHTTVVKGJDR-UHFFFAOYSA-N 283.129 4.672 0 40 CJAB CC(C)(C)CC(=O)c1ccc(SC(F)(F)F)cc1 575361392 ZOSLXEFEGOTIQB-UHFFFAOYSA-N 276.323 4.917 0 40 CJAB Cc1ccc(C(=O)CCc2cc(F)cc(Cl)c2)c(C)c1 2517753 MDXMSFMGKVPFPX-UHFFFAOYSA-N 290.765 4.911 0 40 CJAB COc1ccccc1-c1csc(-c2ccsc2)n1 8102572 GVIURMZOAJAAQJ-UHFFFAOYSA-N 273.382 4.547 0 40 CJAB Cc1ccc(NC(=S)Nc2cccc(Cl)c2F)cc1 16318537 GFSPZSRANORDTC-UHFFFAOYSA-N 294.782 4.596 0 40 CJAB Oc1cccc(/C=C/c2nc(-c3ccc(F)cc3)cs2)c1 20823408 SMXSOYCXVAVPHG-RUDMXATFSA-N 297.354 4.825 0 40 CJAB Cc1ccc(C(C)C)c(OCc2nc3cc(F)ccc3[nH]2)c1 21658798 IBEAXCYARLLLLB-UHFFFAOYSA-N 298.361 4.713 0 40 CJAB CCOc1ccc(C(=O)c2ccc(C(C)(C)C)cc2)cc1 37354795 WGUFAIJABDMLQK-UHFFFAOYSA-N 282.383 4.614 0 40 CJAB CC[C@H](c1ccccc1)[C@@H]1CCCN1C(=O)C1CCCCC1 71844352 OGSKXRFEGGUUIN-MOPGFXCFSA-N 299.458 4.752 0 40 CJAB Fc1ccc(SCc2ccccc2Cl)cc1F 95733540 LNTRRJBYOVPBHY-UHFFFAOYSA-N 270.731 4.911 0 40 CJAB C[C@@]12CCC[C@@H]1[C@@H]1CC=C3C[C@@H](O)CC[C@]3(C)[C@H]1CC2 95932015 LYFPAZBMEUSVNA-XEZGLNCPSA-N 274.448 4.700 0 40 CJAB CCc1ccc(O[P@](C)(=O)Nc2ccccc2F)cc1 101957805 WVFRJOHBUPDVAY-FQEVSTJZSA-N 293.278 4.702 0 40 CJAB C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](F)CC[C@@]43C)[C@@H]1CC[C@@H]2O 118931183 KJOGOLSOEXXZDR-KYQPOWKGSA-N 292.438 4.648 0 40 CJAB C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](F)CC[C@@]43C)[C@@H]1CC[C@@H]2O 118931848 DKYZAPZHDVDDSJ-KHOSGYARSA-N 294.454 4.728 0 40 CJAB Cc1ccnc(Nc2cccc(Oc3ccccc3)c2)c1 199719829 HJDRGQGGXZZMMU-UHFFFAOYSA-N 276.339 4.926 0 40 CJAB COCc1nc(-c2ccc(-c3ccccc3)cc2)cs1 518000521 OXMYBDPZTGBQAG-UHFFFAOYSA-N 281.380 4.624 0 40 CJAB CCSc1ncnc2scc(-c3ccc(F)cc3)c12 148065 NKIPXQSRIFMJGF-UHFFFAOYSA-N 290.388 4.609 0 40 CJAB Cc1cccc(OC(=O)c2ccc(-c3ccccc3)cc2)c1 999072 SQPMOKNCJJKZLE-UHFFFAOYSA-N 288.346 4.881 0 40 CJAB O=C(Oc1ccc2ccccc2c1)[C@H]1C[C@@H]1c1ccccc1 1021211 MMVXWBSBJVZZLD-MOPGFXCFSA-N 288.346 4.549 0 40 CJAB O=C(Nc1ccccc1)c1ccccc1Oc1ccccc1 5558203 HYBUNVMCIWZVQU-UHFFFAOYSA-N 289.334 4.731 0 40 CJAB CCCCOc1ccc(C(=O)Nc2ccc(C)c(C)c2)cc1 6051182 ZQJJIKQAHOFJAA-UHFFFAOYSA-N 297.398 4.735 0 40 CJAB Cc1ccc(C)c(Oc2ccc(C(F)(F)F)cc2N)c1 14629486 UOITXKZEDUPSEZ-UHFFFAOYSA-N 281.277 4.697 0 40 CJAB CC[C@@H](C(=O)c1ccc(Cl)cc1)c1ccccc1 36941683 TZCNJZMEKXIOSF-OAHLLOKOSA-N 258.748 4.717 0 40 CJAB O=C(Nc1ccc(Nc2ccccc2)cc1)[C@H]1CC=CCC1 40017135 FPJNQHGOSOHANP-HNNXBMFYSA-N 292.382 4.725 0 40 CJAB C[C@H](Sc1nc2ccccc2s1)c1cccnc1 40146111 XCJVDNWNKPYWFP-JTQLQIEISA-N 272.398 4.545 0 40 CJAB COc1c(Cl)cc(CNc2ccc(C)cc2)cc1Cl 106976428 MKTZSSNNARINQH-UHFFFAOYSA-N 296.197 4.923 0 40 CJAB CCOc1ccc(Nc2ccc3ccccc3c2)cc1 311971 ISQJCWAMULRQLE-UHFFFAOYSA-N 263.340 4.982 0 40 CJAB CNc1nc(-c2ccc(C3CCCCC3)cc2)cs1 3200585 FARYABOVHHMQCB-UHFFFAOYSA-N 272.417 4.900 0 40 CJAB Cc1cc(C)c(NC(=O)c2cccc(Cl)c2)c(Cl)c1 3556473 WUOLBZAEAIMBAK-UHFFFAOYSA-N 294.181 4.863 0 40 CJAB CCCCn1c(/C=C/c2ccco2)nc2ccccc21 5461456 RDGQGMCEYQMXJG-ZHACJKMWSA-N 266.344 4.600 0 40 CJAB Cc1cccc(NC(=O)c2ccc3[nH]c(C)c(C)c3c2)c1C 6719579 KSROLMLUUVQYIU-UHFFFAOYSA-N 292.382 4.654 0 40 CJAB S=C(Nc1ccc(Cl)cc1)Nc1ccccc1Cl 13786441 FHDDEWLXBJKAJI-UHFFFAOYSA-N 297.210 4.802 0 40 CJAB Cc1occc1C(=O)Nc1cccc(Oc2ccccc2)c1 14228144 RDUVXVPIOJJGGZ-UHFFFAOYSA-N 293.322 4.633 0 40 CJAB CC(=O)c1c(C)cc(C)c(CNc2ccc(C)c(F)c2)c1C 32819336 JETGUDPPRXBOIC-UHFFFAOYSA-N 299.389 4.874 0 40 CJAB CCCCC(F)(F)c1ccc(Br)s1 34486383 DUUXTQLDVCAQBU-UHFFFAOYSA-N 269.154 4.793 0 40 CJAB Cc1cccc2sc(-c3cccc(Cl)c3)nc12 45946751 MKZFKHJDTKOHHQ-UHFFFAOYSA-N 259.761 4.925 0 40 CJAB Cc1cc(C)c(C(=O)c2cccc3ccccc23)cc1C 86494080 FCXYQBHIIPMJIN-UHFFFAOYSA-N 274.363 4.996 0 40 CJAB Fc1cccc(SCc2ccccc2Cl)c1 95733218 IRHAVNOOMKPIQK-UHFFFAOYSA-N 252.741 4.771 0 40 CJAB Cc1cccc(N(C)c2ccc(Br)cc2F)c1 95915710 XKAXCTUCDTUSOR-UHFFFAOYSA-N 294.167 4.665 0 40 CJAB CCC[C@H](C)C(=O)c1ccc(OC(F)(F)C(F)F)cc1 575361311 WXKSEHFNKWHZIZ-VIFPVBQESA-N 292.272 4.542 0 40 CJAB FC(F)c1cc2cc(Br)ccc2nc1Cl 685936999 HTAFIIQVUMDWTO-UHFFFAOYSA-N 292.510 4.588 0 40 CJAB C[C@@H](N[C@H](C)C1C2CC3CC(C2)CC1C3)c1ccccc1 5234598 FGSYYGBILMOKEY-YEQVMFDPSA-N 283.459 4.798 0 40 CJAB CCCCCCNC(=O)Nc1ccc(OCCCC)cc1 6203348 PLXPGTLHSRFPQW-UHFFFAOYSA-N 292.423 4.567 0 40 CJAB O=C(O)/C(=C\c1cccs1)c1ccc(Cl)cc1Cl 6222045 JZIJRDJWVFHTHB-XFFZJAGNSA-N 299.178 4.680 0 40 CJAB CC(C)c1cccc(C(C)C)c1NC(=O)c1ccccn1 6935256 XLHGYAOZJMMFNE-UHFFFAOYSA-N 282.387 4.581 0 40 CJAB CC[C@@H](C)c1ccc(OCc2nc3ccccc3[nH]2)cc1 26474425 NBLXCVLTEKBFSN-CYBMUJFWSA-N 280.371 4.655 0 40 CJAB c1ccc(C2=N[C@H](c3ccccc3)N[C@@H]2c2ccccc2)cc1 31719878 CLVKYASKPZRLBC-TZIWHRDSSA-N 298.389 4.519 0 40 CJAB Nc1ccc(Cl)cc1-c1nc2c(Cl)cccc2s1 45920759 DJJIPZFZFMPGDS-UHFFFAOYSA-N 295.194 4.852 0 40 CJAB CC[C@H](c1ccccc1)[C@@H]1CCCN1C(=O)/C=C(\C)C1CC1 98055593 VMJBYPPISLKJBZ-VPHMPFFRSA-N 297.442 4.528 0 40 CJAB CCCOc1ccc(CNc2ccc(C)cc2)cc1OCC 106994617 NRFWKTJVGBIWLH-UHFFFAOYSA-N 299.414 4.795 0 40 CJAB O[C@H](c1cccc(Cl)c1)c1ccc2c3c(cccc13)CC2 158874703 RRDOLZVFJSYPQM-LJQANCHMSA-N 294.781 4.674 0 40 CJAB CCc1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1 383532 ZEGYNWAYRFCMDH-UHFFFAOYSA-N 295.165 4.775 0 40 CJAB C[C@H](CC(=O)c1cc(Cl)ccc1O)CC(C)(C)C 1693493 MRIJUDSRMXUKBI-SNVBAGLBSA-N 268.784 4.691 0 40 CJAB CC[C@]1(C)CC[C@@H](C)c2c1cc(C)c1c2CCC1=O 1868456 ZEPLFALLLPKSCL-ADLMAVQZSA-N 256.389 4.689 0 40 CJAB Cc1cccc(C)c1CCC(=O)c1c(C)cccc1C 2517599 WHLIZLMZAFERHA-UHFFFAOYSA-N 266.384 4.736 0 40 CJAB C[C@@H]1CCCC[C@H]1NC(=O)c1ccc(-c2ccccc2)cc1 2635837 ZYZDBKMCXRNWRO-DNVCBOLYSA-N 293.410 4.662 0 40 CJAB CCCCCCSCc1ccc(O)c2ncccc12 5462912 OFAMVQUHZQAQAC-UHFFFAOYSA-N 275.417 4.754 0 40 CJAB CC[C@H](C)c1ccc(NC(=S)NCc2ccccc2)cc1 6939380 NJHHSMFFBITWHB-AWEZNQCLSA-N 298.455 4.687 0 40 CJAB CCCCC1CCC(C(=O)Nc2ccc(OC)cc2)CC1 11990482 YTSMUZLZHDERPB-UHFFFAOYSA-N 289.419 4.630 0 40 CJAB C[C@@H](NC(=O)c1cccc(Cl)c1)c1cc2ccccc2o1 12929203 WSMVTKMEGZCRFK-LLVKDONJSA-N 299.757 4.577 0 40 CJAB Cc1ccsc1C(=O)N[C@H](C)c1ccc2ccccc2c1 31403620 SWOLLYBBNSUMNP-CYBMUJFWSA-N 295.407 4.701 0 40 CJAB Cc1ccc(CCC(=O)c2ccc(F)cc2Cl)cc1 43212063 NILUSXMMRJECEP-UHFFFAOYSA-N 276.738 4.603 0 40 CJAB Cc1ccc(NCc2ccc(O)c(Cl)c2)cc1Cl 43476658 FQQRSGQZCMLVQL-UHFFFAOYSA-N 282.170 4.620 0 40 CJAB CCC/C(=C\n1ccnc1)c1ccc(Cl)cc1Cl 68728515 VOCGAWHHDPBQGI-PKNBQFBNSA-N 281.186 4.988 0 40 CJAB CCCCN1CCC[C@@H]1c1cccnc1Nc1ccccc1 72214143 KHWPYASUTANVJA-GOSISDBHSA-N 295.430 4.762 0 40 CJAB Cc1cccc(NC(=O)/C=C/C=C/c2ccccc2)c1C 1783250 TVWZSIQYUFDETR-XYRFXFQBSA-N 277.367 4.512 0 40 CJAB CCCCn1c2sc(C)nc2c2cc(C)cc(C)c21 2339575 JJGUKEJDJHRHFS-UHFFFAOYSA-N 272.417 4.976 0 40 CJAB CSc1ccccc1C(=O)CCc1ccc(C)cc1C 2517484 VNNKEVDSQOINQJ-UHFFFAOYSA-N 284.424 4.841 0 40 CJAB Cc1ccc(C)c(CCC(=O)c2ccc(Cl)cc2F)c1 2517561 DLHYNKBWWSAVSP-UHFFFAOYSA-N 290.765 4.911 0 40 CJAB CN(C)CCC[C@H]1Oc2ccccc2Sc2ccccc21 5524888 XQIJSWRBJUQUCS-OAHLLOKOSA-N 299.439 4.613 0 40 CJAB Cc1ccc(CNC23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)s1 5969515 XIQOADYNRNFRAC-JGAFYBCUSA-N 289.488 4.895 0 40 CJAB Cc1cccc(NC(=O)N[C@H](C)c2ccc(Cl)s2)c1 13744612 PJNISLHYGYWEFE-SNVBAGLBSA-N 294.807 4.593 0 40 CJAB Cc1ccc(N[C@H](C)c2nnc(-c3ccc(C)cc3)o2)cc1 15462072 UNSNZNSVJGGUDO-CQSZACIVSA-N 293.370 4.527 0 40 CJAB CCCOc1cccc(NCCc2ccc(Cl)cc2)c1 19738362 NGWDPBAJNGLFKB-UHFFFAOYSA-N 289.806 4.783 0 40 CJAB c1ccc(Nc2c3c(nc4ccccc24)CCCC3)cc1 20136165 TXHHGLULBHVWMO-UHFFFAOYSA-N 274.367 4.857 0 40 CJAB CC[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)c1ccccc1 20451878 GHCCLTLNKNWRGI-SFHVURJKSA-N 295.426 4.865 0 40 CJAB Cc1ccc2nc(-c3ccc(Cl)c(Cl)c3)[nH]c2c1 41005879 OTJBUCOPHSUHNV-UHFFFAOYSA-N 277.154 4.845 0 40 CJAB COc1ccc2c(c1)CC[C@H]1[C@@H]3CC=C[C@@]3(C)CC[C@@H]21 67665069 HDBRXSVHQAGDAZ-RDGPPVDQSA-N 268.400 4.717 0 40 CJAB in-vitro Cn1c(-c2ccccc2Br)cc2ccccc21 498036383 GCWYEMJIAFOYCL-UHFFFAOYSA-N 286.172 4.608 0 40 CJAB COc1cc(C)c(-c2cc(C)c(OC)cc2C)cc1C 339322 WFZJYKPGLPHFPY-UHFFFAOYSA-N 270.372 4.604 0 40 CJAB CCCC[C@@H](CC)C(=O)Nc1nc2c(C)cccc2s1 2061821 BUSSAZYDNOYLPD-GFCCVEGCSA-N 290.432 4.760 0 40 CJAB C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@]34C)[C@@H]1CC[C@@H]2O 4655069 QUKZBUCPOSYYFO-KYQPOWKGSA-N 276.464 4.780 0 40 CJAB biogenic,in-vitro COC1=CC=C2CC(=C1)CC[C@@H]1[C@@H]3CCC(=O)[C@]3(C)CC[C@@H]21 4900303 FBRCEPPRCFBOKU-CGBFIWBNSA-N 298.426 4.579 0 40 CJAB Cc1ccc(-c2csc(/C=C/c3cccc(O)c3)n2)cc1 5847906 BGZBDQQQYREEGG-JXMROGBWSA-N 293.391 4.995 0 40 CJAB Cc1ccc(C(=O)N[C@@H](C)c2cc3ccccc3o2)cc1C 8237918 BSNHATJTAQKXTB-AWEZNQCLSA-N 293.366 4.541 0 40 CJAB Nc1cc(F)ccc1Oc1ccc(Cc2ccccc2)cc1 14629961 RAIFSVJBGGLYMY-UHFFFAOYSA-N 293.341 4.791 0 40 CJAB Cc1ccc(C)c(C(=O)c2ccc(Cl)c(Cl)c2)c1 37353627 BGFXIVKXSIKATG-UHFFFAOYSA-N 279.166 4.841 0 40 CJAB Cc1ccc([C@H](O)c2ccc(Oc3ccccc3)cc2)s1 40245247 BHZKRUDMXCFKMI-GOSISDBHSA-N 296.391 4.931 0 40 CJAB CCCCCSc1cccc(Br)c1 96543401 ADXCTTOTMZLKJJ-UHFFFAOYSA-N 259.212 4.731 0 40 CJAB C[C@H]1CC2=Nc3ccccc3N[C@H](c3ccco3)C2=C(O)C1 102602460 QVRAMHFWVWXSRG-BBATYDOGSA-N 294.354 4.761 0 40 CJAB CCCOc1ccc(CNc2ccccc2C)cc1OCC 409111404 CLTVLGUVRIALEW-UHFFFAOYSA-N 299.414 4.795 0 40 CJAB CC[C@@H](C(=O)c1ccccc1OC(F)F)c1ccccc1 575361283 WRLICUWBYFZIFL-CYBMUJFWSA-N 290.309 4.665 0 40 CJAB FC(F)(F)c1cc(Cl)c(-n2cccc2)c(Cl)c1 165599 DQNDNYMRQWSEJV-UHFFFAOYSA-N 280.076 4.803 0 40 CJAB COc1ccc(-c2n[nH]c3c2[C@@H](C)CC[C@H]3C(C)C)cc1 387845 KGHOBCMCJCYPTD-WFASDCNBSA-N 284.403 4.722 0 40 CJAB CNCCC[C@@H]1Sc2ccccc2Oc2ccccc21 2021866 OKHWNJARAFKRRE-INIZCTEOSA-N 285.412 4.625 0 40 CJAB Cc1cccc(C)c1Nc1cc(-c2ccccc2)ncn1 11907758 GOZUIRLNPOCKPQ-UHFFFAOYSA-N 275.355 4.504 0 40 CJAB CSc1cccc(NC(=S)Nc2ccc(C)cc2)c1 14581293 MQJVRMCYQUJXOR-UHFFFAOYSA-N 288.441 4.526 0 40 CJAB Cc1ccc(NC(=S)N[C@H](C)c2ccccc2C)c(C)c1 16241012 PAHGEQDTFOPCFE-OAHLLOKOSA-N 298.455 4.659 0 40 CJAB O=C1C[C@H](c2cccs2)Cc2[nH]cc(-c3ccccc3)c21 18197852 KVSCMVZNJYBBHJ-CYBMUJFWSA-N 293.391 4.656 0 40 CJAB C[C@@H](CNc1ccccc1Cl)Oc1ccc(Cl)cc1 19738190 NSSLPLYYJIMNQR-NSHDSACASA-N 296.197 4.873 0 40 CJAB Fc1ccccc1/C=C/c1nc2ccccc2n1C(F)F 25060436 DUNLQJWPDWDOIV-MDZDMXLPSA-N 288.272 4.741 0 40 CJAB c1ccc(-c2cn(-c3ccccc3)nc2-c2cccnc2)cc1 26897004 VAZOZGZBSLIDAO-UHFFFAOYSA-N 297.361 4.601 0 40 CJAB CCCCCSc1ccc(Br)cc1 39241311 RUVIDSKMOUKFIY-UHFFFAOYSA-N 259.212 4.731 0 40 CJAB C[C@@H](Cc1ccsc1)N[C@H](C)c1ccc(F)c(Cl)c1 49155636 HVWXLCFOWPTTFJ-WDEREUQCSA-N 297.826 4.822 0 40 CJAB CC(=O)c1ccc(Oc2ccc3c(c2)CCCC3)cc1 71598492 BKGSUNWBSCJTGF-UHFFFAOYSA-N 266.340 4.560 0 40 CJAB Cc1cccc(-c2cc3ccc(N(C)C)cc3c(Cl)n2)c1 95080082 VYAWDLYAPGCDAT-UHFFFAOYSA-N 296.801 4.930 0 40 CJAB in-vitro CSc1c(Cl)c(Cl)nc(C(F)(F)F)c1Cl 1069970 PGLFEAXIZRHUJU-UHFFFAOYSA-N 296.528 4.783 0 40 CJAB FC(F)(F)C(=Cc1nc2ccccc2s1)C(F)(F)F 1673765 PDKKHDDGXFZCFZ-UHFFFAOYSA-N 297.223 4.804 0 40 CJAB Cc1cccc(CCC(=O)c2ccc(Cl)c(F)c2)c1C 2517447 XMHUUGRSQHMQFQ-UHFFFAOYSA-N 290.765 4.911 0 40 CJAB CCSc1nnc(Nc2ccc(C(C)C)cc2)s1 2642482 ALNKJMNZTMSAAU-UHFFFAOYSA-N 279.434 4.517 0 40 CJAB CCCC[C@H](CC)CNC(=O)c1cccc2ccccc12 5467795 XSLIDQGHYLYKKL-HNNXBMFYSA-N 283.415 4.786 0 40 CJAB CC(C)[C@@H](C(=O)NC1CCCCC1)c1ccc(Cl)cc1 6337573 NIWGCYNDMWEHAX-MRXNPFEDSA-N 293.838 4.529 0 40 CJAB CCc1cccc(C)c1NC(=O)c1ccc2c(c1)CCCC2 6789040 QGPMFIJEHZATIY-UHFFFAOYSA-N 293.410 4.689 0 40 CJAB CCc1ccc(NC(=S)Nc2ccc(C)c(F)c2)cc1 6942035 OXTXLPXLOQXKRS-UHFFFAOYSA-N 288.391 4.505 0 40 CJAB Cc1ccc(NC(=O)N[C@@H](C)c2ccccc2)c(Cl)c1 40096910 BMJAQIDEWIPWFJ-LBPRGKRZSA-N 288.778 4.531 0 40 CJAB Cc1cc(N)c2oc(-c3ccc(Cl)cc3Cl)nc2c1 70461431 VHRRGFXARWBVQR-UHFFFAOYSA-N 293.153 4.692 0 40 CJAB CCCCC/C(=C/c1ccccc1)[C@H]1OCC[C@H](C)O1 1583856 PIPUCNPURYFPQU-IALICDRVSA-N 274.404 4.802 0 40 CJAB Cc1cc(Oc2ccccc2Cc2ccccc2)ccc1N 14630828 YULJWKXBCSIZOW-UHFFFAOYSA-N 289.378 4.960 0 40 CJAB Cc1cc(Cl)ccc1NCc1ccc2[nH]ccc2c1 15424275 AWBSQTQOJROWPO-UHFFFAOYSA-N 270.763 4.742 0 40 CJAB O=C(NCCC1=CCCCC1)C1(c2ccccc2)CCCC1 37104671 VINFTSJQWPROGS-UHFFFAOYSA-N 297.442 4.505 0 40 CJAB CC(C)c1ccc2oc(Cc3ccccc3)nc2c1 73638742 KAFJOCCDOSNPER-UHFFFAOYSA-N 251.329 4.542 0 40 CJAB CCc1ccc(CC(=O)Nc2c(C)cccc2C(C)C)cc1 223449595 UXHFKWXXHDXIGM-UHFFFAOYSA-N 295.426 4.862 0 40 CJAB Cc1cc(NC(=O)C(C)(C)C)ccc1OCc1ccccc1 225593098 OZXJISDOSMWECV-UHFFFAOYSA-N 297.398 4.559 0 40 CJAB CC(C)(C)CC(=O)c1ccc(Br)c(Cl)c1 308836171 WMQAUHNCINBMGA-UHFFFAOYSA-N 289.600 4.721 0 40 CJAB Clc1ccc(-c2nc(-c3cccs3)no2)c(Cl)c1 118401 YPFOIBRKSQRTRK-UHFFFAOYSA-N 297.166 4.772 0 40 CJAB O=C(c1ccc(Cl)c(Cl)c1)c1cc2ccccc2o1 150585 LZZJTMJDYDAHEF-UHFFFAOYSA-N 291.133 4.971 0 40 CJAB CCN(CC)CCCC(c1ccccc1)c1ccccc1 1592127 WCVCKKXRDVWVTQ-UHFFFAOYSA-N 281.443 4.941 0 40 CJAB CCC[C@H](Nc1ncnc2sccc12)c1ccccc1 3440237 STOGHSNDAVOHPS-AWEZNQCLSA-N 283.400 4.645 0 40 CJAB Cc1ccccc1NC(=O)/C=C/c1ccc(C(C)(C)C)cc1 6318971 JKZDJMSKOINZAO-SDNWHVSQSA-N 293.410 4.944 0 40 CJAB CC[C@@H](C)c1ccc(NC(=O)c2sc(C)nc2C)cc1 8404141 YTSLEWUSDQALES-SNVBAGLBSA-N 288.416 4.526 0 40 CJAB Clc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1 13285086 XWESCMJAJHAFPS-UHFFFAOYSA-N 263.127 4.537 0 40 CJAB Cc1cc(Oc2cccc(C(C)(C)C)c2)ccc1N 14630845 WQTWCUCXZAXRKR-UHFFFAOYSA-N 255.361 4.667 0 40 CJAB O=C(c1ccc2ccccc2c1)N1CCC[C@@H]2CCCC[C@@H]21 14672679 LOQXHPNAVKOKTJ-LPHOPBHVSA-N 293.410 4.635 0 40 CJAB C[C@H](c1ccc(C(C)(C)C)cc1)n1c(N)nc2ccccc21 34798164 KZFMZLZNMQZFQO-CYBMUJFWSA-N 293.414 4.525 0 40 CJAB Cc1ccc(C)c2sc(NCc3ccccc3)nc12 34936030 SUCRAPKCWWRGHJ-UHFFFAOYSA-N 268.385 4.525 0 40 CJAB Cc1ccc(-c2csc(Nc3ncccc3C)n2)c(C)c1 67321692 JQVGWZBTDZRWQF-UHFFFAOYSA-N 295.411 4.874 0 40 CJAB Cc1ccc2nc(-c3ccc(C)c(Cl)c3)oc2c1 73639042 BJGCYMRDMSLYFI-UHFFFAOYSA-N 257.720 4.765 0 40 CJAB Fc1ccc(SCc2cccc(Cl)c2)cc1F 95733584 WYWLULLWECUNQG-UHFFFAOYSA-N 270.731 4.911 0 40 CJAB FC(F)(F)c1ccccc1Nc1nc2ccccc2o1 146185846 YBZDBVYVYRNBAC-UHFFFAOYSA-N 278.233 4.590 0 40 CJAB CCOP(=O)(OCC)/C(F)=C/c1ccc(C)cc1 329780354 KYHOWXJSXNDFRR-JLHYYAGUSA-N 272.256 4.529 0 40 CJAB Cc1ccc(NC(=O)[C@@H]2[C@H](C=C(Cl)Cl)C2(C)C)cc1 42000 CMYPZTCLCLASPK-AAEUAGOBSA-N 298.213 4.525 0 40 CJAB Fc1ccc(-c2csc(-c3ccccc3)n2)cc1 405650 AKLPVIMTYUAFOD-UHFFFAOYSA-N 255.317 4.616 0 40 CJAB O=C(Nc1ccc2c(c1)CCC2)c1ccc2ccccc2c1 3456112 AKRQDRMYUHIISM-UHFFFAOYSA-N 287.362 4.581 0 40 CJAB Cc1ccc(N[C@@H](c2ccc(F)cc2)[C@@H]2CCCC2=O)cc1 4357800 LXMXFNJBWAQMDH-MJGOQNOKSA-N 297.373 4.657 0 40 CJAB C[C@@H](O)c1ccccc1Oc1ccc(Cl)c(Cl)c1 38001518 GBOXSHYNFZDHFF-SECBINFHSA-N 283.154 4.839 0 40 CJAB Cc1c(F)cccc1NC(=O)Nc1ccc(Cl)cc1F 51354541 QTJGAUSJOPPSEA-UHFFFAOYSA-N 296.704 4.571 0 40 CJAB CCc1cc(N)cc2nc(-c3ccc(C)c(Cl)c3)oc12 73642619 FPOUUFBPYAVBKB-UHFFFAOYSA-N 286.762 4.601 0 40 CJAB CCCCc1ccc(C(=O)c2c(F)cc(F)cc2F)cc1 86996276 YIHLXSHCJSMUTR-UHFFFAOYSA-N 292.300 4.678 0 40 CJAB CCOc1ccc2cccc(NC(=O)OC(C)(C)C)c2c1 90472898 QUDDPZNVVUOWRH-UHFFFAOYSA-N 287.359 4.586 0 40 CJAB Cc1ccn2c(NCCC(C)C)c(-c3cccs3)nc2c1 417134 IWQWTGDGXVLDMD-UHFFFAOYSA-N 299.443 4.829 0 40 CJAB c1ccc(C2=Nc3ccccc3N3[C@H]2[C@H]3c2ccccc2)cc1 5023995 SZENTJBLWZQRKD-OJOWTSHBSA-N 296.373 4.751 0 40 CJAB CCCCCCc1cc(C(=O)CCCCC)c(O)cc1O 5418469 LFETXRFNQPPQBG-UHFFFAOYSA-N 292.419 4.984 0 40 CJAB CC(c1ccccc1)(c1ccccc1)[C@@H](O)c1ccccc1 5458895 RYKVCHKQXJFGKQ-FQEVSTJZSA-N 288.390 4.726 0 40 CJAB Cc1ccc(C(=O)Nc2ccc(C(C)C)c(C)c2)cc1 11917689 XRGMUEHMTIPAMS-UHFFFAOYSA-N 267.372 4.679 0 40 CJAB c1ccc(-c2csc3ncnc(NC4CCCC4)c23)cc1 13137673 OQXWQEHGXMRRRH-UHFFFAOYSA-N 295.411 4.713 0 40 CJAB CSc1ccc(C)c(C(=O)Nc2ccc(C)cc2C)c1 32906300 LAINVSZALCVPGS-UHFFFAOYSA-N 285.412 4.586 0 40 CJAB Cc1ccc(Cl)cc1C(=O)c1c(F)cccc1Cl 95916553 AVFQBTLBWPUPQF-UHFFFAOYSA-N 283.129 4.672 0 40 CJAB CCCCCC[C@H]1O[C@H]1CCCCCCCC(=O)O 141583671 LJHZTUXMTXHFAK-CABCVRRESA-N 270.413 4.540 0 40 CJAB CCCC[C@@H](CC)C(=O)c1ccc(OC(F)(F)F)cc1 378891177 SANDHHYWFLLJBZ-LLVKDONJSA-N 288.309 4.984 0 40 CJAB Cc1cccc(O[C@H](C)C(=O)Nc2ccccc2C(C)C)c1 371033 GSMTZAXRWXJVQH-OAHLLOKOSA-N 297.398 4.524 0 40 CJAB CC[C@@H](C)c1ccccc1NC(=O)c1cccc(C)c1 383662 FWUQKNUAAPZLMP-CQSZACIVSA-N 267.372 4.761 0 40 CJAB Cc1cccn2cc(-c3ccc(Cl)c(Cl)c3)nc12 972910 BBUMAYSHRKBEDB-UHFFFAOYSA-N 277.154 4.617 0 40 CJAB biogenic CCCCSC(=S)c1ccc(-c2ccccc2)[nH]1 5590988 VNYFBZYKFBCHCE-UHFFFAOYSA-N 275.442 4.891 0 40 CJAB C[C@@H](OC(=O)Nc1cccc(Cl)c1)c1ccccc1 6443377 SKQMIGHKCFVTRZ-LLVKDONJSA-N 275.735 4.650 0 40 CJAB S=C(CC12CC3CC(CC(C3)C1)C2)NCc1ccccc1 10435004 UIPHXUCRQVHTCY-UHFFFAOYSA-N 299.483 4.710 0 40 CJAB Cc1ccsc1C(=O)N[C@@H](C)c1cccc2ccccc12 32986390 HVQXWEVAZLWHSL-ZDUSSCGKSA-N 295.407 4.701 0 40 CJAB Cc1ccc(/C=C/C(=O)N[C@H](C)c2cc(C)ccc2C)cc1 59351421 WXJDNQDJNXFMJA-FMQWLBJXSA-N 293.410 4.502 0 40 CJAB CC(C)CCOc1ccc(Cl)cc1Br 95915328 GPKXCARMXCMTNK-UHFFFAOYSA-N 277.589 4.527 0 40 CJAB CCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@@H]12 141463966 HJKAXJBZYISPAD-FTEYMNFISA-N 298.426 4.511 0 40 CJAB CCNc1ccc2oc(-c3ccc(C)c(Cl)c3)nc2c1 226282995 LFSGGBGCTBQWAW-UHFFFAOYSA-N 286.762 4.888 0 40 CJAB Cc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1C 288351 WMEUZVXHQYWHIW-UHFFFAOYSA-N 294.181 4.863 0 40 CJAB CCc1ccc2oc(=O)cc(-c3cc4ccccc4o3)c2c1 347095 COSHDDBSEXFYGW-UHFFFAOYSA-N 290.318 4.769 0 40 CJAB biogenic Cc1c(C=O)c2ccccc2n1Cc1cccc2ccccc12 1437973 BNBAOUIIXOTGOW-UHFFFAOYSA-N 299.373 4.964 0 40 CJAB CC(C)c1ccc([C@@H]2OCC(C)(C)[C@@H](C(C)C)O2)cc1 1681906 JLPFDSHXIBDIFQ-IAGOWNOFSA-N 276.420 4.906 0 40 CJAB CCCC(CCC)C(=O)Nc1cccc(Cl)c1C 8714257 DAAUKXPPBHIRSG-UHFFFAOYSA-N 267.800 4.803 0 40 CJAB CCCCC1(CC)COC(/C=C\c2ccccc2)OC1 16892685 VOPAKXBXGBSNJS-QXMHVHEDSA-N 274.404 4.659 0 40 CJAB CC1=N[C@@](C)(Cc2ccccc2)S[C@H]1c1ccccc1 31771683 FRNDRWHMIAWHTQ-QZTJIDSGSA-N 281.424 4.894 0 40 CJAB CC(C)N1CCC[C@@H]1c1ccc(SC(C)(C)C)nc1 72217360 XKYGWFLIMZQNAL-CQSZACIVSA-N 278.465 4.518 0 40 CJAB CCCCCOc1ccc(Br)cc1Cl 95915418 VVUDUWKJNQCNHM-UHFFFAOYSA-N 277.589 4.672 0 40 CJAB C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC=CC[C@]34C)[C@@H]1CCC2=O 96675179 ISJVDMWNISUFRJ-USOAJAOKSA-N 272.432 4.764 0 40 CJAB Cc1ccc(C(=O)N[C@@H](C)c2cc(C)c(C)cc2C)cc1C 223497353 UUANKOKHVAURIT-KRWDZBQOSA-N 295.426 4.720 0 40 CJAB Cc1c(Cl)cccc1N[C@H](C)CCc1ccc(O)cc1 220462 UFWDGAHDNCIKSF-GFCCVEGCSA-N 289.806 4.787 0 40 CJAB Cc1cc2oc(=O)c3c(c2c2occ(C(C)(C)C)c12)CCC3 489269 MQDXTUZOWINFBO-UHFFFAOYSA-N 296.366 4.634 0 40 CJAB Cc1cc(C)cc(C(=O)CCc2c(C)cccc2C)c1 2517601 MMUSKUMTAXCXKY-UHFFFAOYSA-N 266.384 4.736 0 40 CJAB CCCC[C@@H](CCCCCCC(N)=O)c1ccccc1 3118253 BLDORTPLWAUFAD-INIZCTEOSA-N 275.436 4.786 0 40 CJAB O=C(CSC1CCCC1)c1cccc(C(F)(F)F)c1 3264664 IBOXVQUWXWKXQK-UHFFFAOYSA-N 288.334 4.564 0 40 CJAB C[C@H]1CC[C@@](C)(COC(=S)Nc2ccccc2)C1(C)C 4235356 WSCQPJOIYBRJQZ-GUYCJALGSA-N 291.460 4.862 0 40 CJAB biogenic CCn1c(-c2ccccc2)cs/c1=N\c1cccc(C)c1 4567485 QCXMZDHHQULYHZ-HNENSFHCSA-N 294.423 4.777 0 40 CJAB Cc1cc(Oc2cc(C)c(Cl)c(C)c2)ccc1N 14630862 YUWCZCSKPUESJT-UHFFFAOYSA-N 261.752 4.640 0 40 CJAB CC[C@H](C)c1ccccc1NC(=O)Nc1ccccc1 16611278 XFEJJXADHQMRAW-ZDUSSCGKSA-N 268.360 4.844 0 40 CJAB Clc1ccccc1Oc1cc(-c2ccccc2)ncn1 49597411 CFDAEPZKWFUNNR-UHFFFAOYSA-N 282.730 4.589 0 40 CJAB Cc1ccc2oc(Nc3nc4c(C)cccc4s3)nc2c1 57352849 NTHZJSKJZMCVCH-UHFFFAOYSA-N 295.367 4.798 0 40 CJAB Cc1csc(S[C@H]2CCCc3ccccc32)n1 58986655 HRTILFSDOFHNRZ-ZDUSSCGKSA-N 261.415 4.621 0 40 CJAB Cc1cccc(-c2nc3ccc(Cl)cc3s2)c1 73638524 VTVNQJYJQHGOIS-UHFFFAOYSA-N 259.761 4.925 0 40 CJAB CSc1ccc(C(=O)c2ccc(Cl)c(C)c2)cc1 95916508 YAYURPWYWSJWBT-UHFFFAOYSA-N 276.788 4.601 0 40 CJAB CC[C@H](C(=O)c1cc(C)c(OC)cc1C)c1ccccc1 229503810 XSKDESRKSCFYHG-INIZCTEOSA-N 282.383 4.689 0 40 CJAB Cc1cc(C(C)(C)C)cc(C)c1C(=O)c1cccs1 384046 KIFKJRXNFOIGPR-UHFFFAOYSA-N 272.413 4.893 0 40 CJAB ClC1(Cl)C[C@H]1CSc1nc2ccccc2s1 549230 IVEMYQUDGVGMAQ-ZETCQYMHSA-N 290.240 4.582 0 40 CJAB O=C1C[C@@H](c2ccccc2)O[C@@H](c2ccccc2Cl)C1 1872836 MPUNEXDKOMSWGR-DLBZAZTESA-N 286.758 4.502 0 40 CJAB CCOC(=O)c1ccc(-c2ccc3ccccc3c2)s1 13471183 QHSPUSFLRWFJRP-UHFFFAOYSA-N 282.364 4.745 0 40 CJAB CC(C)c1ccc(NC(=O)CCCOc2ccccc2)cc1 14398855 ICTWEFVAMVNSAT-UHFFFAOYSA-N 297.398 4.608 0 40 CJAB O=C(Nc1cccc2ccccc12)C1(c2ccccc2)CC1 14428846 DNSXRNYORUNZAD-UHFFFAOYSA-N 287.362 4.510 0 40 CJAB Cc1ccc(C)c(Nc2nc(=S)c3ccccc3[nH]2)c1 28284663 MOXVSKXNINJBLV-UHFFFAOYSA-N 281.384 4.653 0 40 CJAB CCc1ccccc1C(=O)c1cc(Cl)cc(Cl)c1 43210159 NWHVBUPKQOHKIK-UHFFFAOYSA-N 279.166 4.787 0 40 CJAB CC(C)(C)c1cc(C(C)(C)C)c(NN)c(C(C)(C)C)c1 218705292 LADLROWJVFXNLU-UHFFFAOYSA-N 276.468 4.865 0 40 CJAB Cc1ccc(NC(=O)Nc2ccc3sc(C)nc3c2)cc1 408978507 MOLPZUHVJBYTFH-UHFFFAOYSA-N 297.383 4.557 0 40 CJAB O=C(/C=C/c1cccs1)Nc1ccc(Cl)cc1Cl 511957 CURMKLSTJZPCLJ-GQCTYLIASA-N 298.194 4.707 0 40 CJAB O=C(Oc1ccc2ccccc2c1)[C@@H]1C[C@H]1c1ccccc1 1021210 MMVXWBSBJVZZLD-RBUKOAKNSA-N 288.346 4.549 0 40 CJAB Fc1ccc2nc(-c3ccc(Cl)cc3)nc(Cl)c2c1 2527431 XMVHQCLAMHKMRE-UHFFFAOYSA-N 293.128 4.743 0 40 CJAB CCCCCOc1cc2sc(=O)oc2c2ccccc12 3210613 VATOXJDVFIZEBP-UHFFFAOYSA-N 288.368 4.577 0 40 CJAB C[C@]12CC=CC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@H]12 4025340 ISJVDMWNISUFRJ-KQHFAPEESA-N 272.432 4.764 0 40 CJAB biogenic CC(=O)O[C@@H](C)[C@]1(C)CC[C@@H]2CCCC(C)(C)[C@@H]2C1 4538026 JXUFWFKHIKXYRV-MKVSYHDVSA-N 266.425 4.571 0 40 CJAB CCCCCC[C@@H](C)NC(=O)/C=C/c1ccccc1Cl 4675696 VWKLGHZAQCVNBO-XTZCOPOCSA-N 293.838 4.828 0 40 CJAB C[C@H](c1ccc2ccccc2c1)[C@@H]1CCCC[C@@H]1C(=O)O 5065206 KGKIQZHHHMQHFO-BVGQSLNGSA-N 282.383 4.834 0 40 CJAB CC(C)=C[C@H]1[C@@H](C(=O)Nc2ccc(Cl)cc2F)C1(C)C 16469958 GEDBEQYXAIMXFV-FZMZJTMJSA-N 295.785 4.656 0 40 CJAB CCCCN(CCCC)C(=N)/C=C\c1ccccc1 17149509 TVQXOGUVWGNRIL-HFOGIIMGSA-N 258.409 4.579 0 40 CJAB Cc1ccc(C)c(C(=O)c2cc3cc(Cl)ccc3o2)c1 20362837 HFAYWSYPUCFIHI-UHFFFAOYSA-N 284.742 4.934 0 40 CJAB CC(C)(C)c1cc(N)c2c(N)cc(C(C)(C)C)cc2c1 55168781 QNHNREPBVMWLMB-UHFFFAOYSA-N 270.420 4.599 0 40 CJAB CSc1cccc(C(=O)c2ccc(Cl)c(Cl)c2)c1 95917228 PBBSCCYYAJXECJ-UHFFFAOYSA-N 297.206 4.946 0 40 CJAB CC1=CC[C@H]([C@H]2OC[C@@H]3[C@H](C)C=C(C)[C@@H]2[C@@H]3C)CC1 102553218 VTXVEGAHFHYVAS-NPFDDYGESA-N 260.421 4.596 0 40 CJAB CCC(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O 104019457 WZEAKBJUADOMGD-UHFFFAOYSA-N 262.393 4.580 0 40 CJAB c1ccc(Oc2cccc(Oc3ccccc3)n2)cc1 343633 HNMMGGMSQSKUMF-UHFFFAOYSA-N 263.296 4.666 0 40 CJAB O=C(O)Cc1ccc(-c2ccccc2-c2ccccc2)cc1 976692 LHWRHTLIOVOKOB-UHFFFAOYSA-N 288.346 4.648 0 40 CJAB Clc1cccc(-c2cnn(-c3cccc(Cl)c3)c2)c1 1391944 VMCGMOUFUMVUEZ-UHFFFAOYSA-N 289.165 4.846 0 40 CJAB Cc1cc(Cl)c(Cl)cc1NC(=O)c1ccccc1F 1738057 OYOBQWMCCBPCFU-UHFFFAOYSA-N 298.144 4.693 0 40 CJAB COc1cccc2sc(Nc3ccc(Cl)cc3)nc12 4137640 BDWYJMWQYWYPMX-UHFFFAOYSA-N 290.775 4.702 0 40 CJAB Cc1cccc(NC(=O)CC23CC4CC(CC(C4)C2)C3)c1C 5558535 PHBGFBNHBDBYET-UHFFFAOYSA-N 297.442 4.848 0 40 CJAB Cc1sc(-c2ccsc2)nc1-c1ccccc1 11180425 HXMQSXWHBLNROI-UHFFFAOYSA-N 257.383 4.847 0 40 CJAB C[C@@H](CNC1CCCCC1)Oc1ccc(C(C)(C)C)cc1 19737925 YBBKACXCEXAVTH-HNNXBMFYSA-N 289.463 4.674 0 40 CJAB CCN(c1cccc(Br)c1)C1CCCCC1 95915511 OXLJAFTWKFGVAB-UHFFFAOYSA-N 282.225 4.608 0 40 CJAB Cc1cccc2ccn(-c3cc(N)cc(C(F)(F)F)c3)c12 199765662 VMNKXHWYXALGQC-UHFFFAOYSA-N 290.288 4.540 0 40 CJAB CCCCC(=O)c1ccc(Cl)c(C(F)(F)F)c1 575242762 HNOFMCDAGOVNQE-UHFFFAOYSA-N 264.674 4.732 0 40 CJAB CC(C)c1cc(C(C)C)c(N2CCOCC2)c(C(C)C)c1 51301 SOGBLKDFTIIUKL-UHFFFAOYSA-N 289.463 4.893 0 40 CJAB Cc1ccc2c(-c3cc4ccccc4o3)cc(=O)oc2c1 347089 PZLBFZYXTNHQRA-UHFFFAOYSA-N 276.291 4.515 0 40 CJAB biogenic O=C(CCc1ccccc1)c1cc(Cl)cc(Cl)c1 2516350 ZBCCCCFIOQNZSN-UHFFFAOYSA-N 279.166 4.809 0 40 CJAB Cc1ccsc1-c1nnc(-c2sccc2C)s1 3848435 AXYABHCJIKKETN-UHFFFAOYSA-N 278.427 4.612 0 40 CJAB biogenic Cc1cc(Nc2ccccc2)c2cc(Cl)ccc2n1 5587561 PIIKRQMINVFQLY-UHFFFAOYSA-N 268.747 4.940 0 40 CJAB CCc1cccc(C)c1NC(=S)N[C@H](C)c1ccccc1 6944470 ZAYLQLFIMOYQRZ-CQSZACIVSA-N 298.455 4.605 0 40 CJAB C(=C/c1ccc2ccccc2n1)\c1ccc(-n2ccnc2)cc1 7738552 SVTCYVAUPMTJMJ-WEVVVXLNSA-N 297.361 4.591 0 40 CJAB CCCOc1ccc(NCCOc2ccc(C)cc2C)cc1 19738169 HVQBPJYEMGGNFX-UHFFFAOYSA-N 299.414 4.583 0 40 CJAB CN(C(=O)/C=C/c1ccc(C(C)(C)C)cc1)C1CCCCC1 30855784 HTWHONWKSZTMBC-NTCAYCPXSA-N 299.458 4.788 0 40 CJAB Cc1ccc2ccccc2c1[C@H](O)c1ccc(Cl)cc1 160998468 XVJCEKVDNKJPOC-GOSISDBHSA-N 282.770 4.883 0 40 CJAB CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@H]2CCCc1ccccc1 245239553 KJDNYUQYHZRWTM-TXPKVOOTSA-N 270.416 4.651 0 40 CJAB CCCCC1CCC(C(=O)NC[C@@H]2CCC[C@H](C)C2)CC1 1528280179 MVKBWSRQMWIDCT-PBHCIXSXSA-N 293.495 4.926 0 40 CJAB CSc1ccc(CCC(=O)c2cc(C)ccc2C)cc1 2516664 YEXFRPJBOFDIBE-UHFFFAOYSA-N 284.424 4.841 0 40 CJAB CC(C)N[C@@H]1C[C@H]2CCCC[C@@H]2C[C@@H]1c1ccccc1 5432320 JYHJKXHYDLGXFP-NCXUSEDFSA-N 271.448 4.737 0 40 CJAB CC(C)c1ccc(NC(=S)N[C@H](C)c2ccccc2)cc1 6347228 IXCJMFSQMORDAN-CQSZACIVSA-N 298.455 4.858 0 40 CJAB CC(C)C[C@@H](NC(=O)Nc1ccccc1)c1ccccc1 9608642 FSJUHGYMPTTYSN-QGZVFWFLSA-N 282.387 4.596 0 40 CJAB O=C(Nc1ccc2c(c1)-c1ccccc1C2)c1cccs1 10027690 FXVNQMGOSMKTIB-UHFFFAOYSA-N 291.375 4.572 0 40 CJAB Nc1ccccc1Oc1ccc(Cl)c2ccccc12 14629182 ZUIPPTDZYFDZMB-UHFFFAOYSA-N 269.731 4.868 0 40 CJAB Cc1ccc(C)c(NC(=O)Nc2ccc(C)c(C)c2)c1 51354133 KBMBZQJLRBSCNJ-UHFFFAOYSA-N 268.360 4.564 0 40 CJAB CCc1ccc(NC(=S)Nc2ccc(F)c(C)c2)cc1 71760580 SYDAIQIXOWWSPK-UHFFFAOYSA-N 288.391 4.505 0 40 CJAB COc1ccc2ccccc2c1C(=O)C1CCCCC1 82726426 BRRLRXIRZCDXLS-UHFFFAOYSA-N 268.356 4.611 0 40 CJAB Cc1c(Cl)cccc1C(=O)c1c(F)cccc1Cl 95916331 IDSIXPCYTQYIIQ-UHFFFAOYSA-N 283.129 4.672 0 40 CJAB CCC[C@H](C)C(=O)c1cc(C(F)(F)F)ccc1Cl 382639936 MAFXAEBDYPNPTN-QMMMGPOBSA-N 278.701 4.978 0 40 CJAB CCOc1ccc(CNc2ccc(CC)cc2)cc1Cl 409119170 RBKAHPRGMOIEDD-UHFFFAOYSA-N 289.806 4.913 0 40 CJAB CCCCC(=O)c1ccc(-c2ccccc2)c(F)c1 575242864 RHCUWECYNBRBRQ-UHFFFAOYSA-N 256.320 4.866 0 40 CJAB CN(C)[C@H]1Cc2cc(Cl)ccc2Sc2ccccc21 346384 HDUOZQKCGGNGTD-AWEZNQCLSA-N 289.831 4.650 0 40 CJAB CC(C)[C@@H]1CC[C@H](C)c2cnn(-c3ccccc3)c21 387838 QUUFXVHYBIEYPC-ZFWWWQNUSA-N 254.377 4.509 0 40 CJAB CN(C)C1c2cc(Cl)ccc2-c2ccc(Cl)cc21 1662429 AMNXHYWLCHZPRS-UHFFFAOYSA-N 278.182 4.625 0 40 CJAB CCCCCC(=O)Oc1ccc(OCc2ccccc2)cc1 1679489 ZMUXNWZXGRAFMD-UHFFFAOYSA-N 298.382 4.751 0 40 CJAB Cc1ccccc1CCC(=O)c1ccc(Cl)cc1F 2516396 LLPWLLUIMACHQD-UHFFFAOYSA-N 276.738 4.603 0 40 CJAB Cc1cc(C)cc(-n2c(-c3ccccc3)c[nH]c2=S)c1 3440502 CFTOLCMICYZFRD-UHFFFAOYSA-N 280.396 4.819 0 40 CJAB Cc1ccc(-c2ccc(SCc3ccccc3)nn2)cc1 4356002 YAEFQDAZUPOWGT-UHFFFAOYSA-N 292.407 4.744 0 40 CJAB Cc1ccc(-n2c(-c3ccccc3)c[nH]c2=S)cc1 13135528 ZFAPMVQZBBZJHD-UHFFFAOYSA-N 266.369 4.510 0 40 CJAB in-vitro C[C@H](CC(=O)c1cc(F)ccc1F)CC(C)(C)C 37353978 IVSHUUKAKYIJSI-SNVBAGLBSA-N 254.320 4.610 0 40 CJAB CC(C)(C)Sc1cc(CO)cc(SC(C)(C)C)c1 44069134 CCDSSDOUYHQUMI-UHFFFAOYSA-N 284.490 4.960 0 40 CJAB CC1(O)C[C@@]23CCCCCCCCCC[C@@]2(CC(O)C3)C1 45071308 ZETHFQBLTNITIP-YHFFBGSDSA-N 294.479 4.573 0 40 CJAB Cc1ccccc1C[S@](=O)Cc1cccc2ccccc12 58168106 PCIMTIFUWIRCPV-OAQYLSRUSA-N 294.419 4.597 0 40 CJAB CC(=C/c1ccccc1)/C=C/c1nc2ccccc2o1 60349769 HHRCASWZDFQQAJ-WCYNZMGESA-N 261.324 4.945 0 40 CJAB Fc1ccc(CSc2ccc(F)c(F)c2)cc1F 95733552 SHOJKHLCSXFCOQ-UHFFFAOYSA-N 272.266 4.535 0 40 CJAB CCCCCSc1ccccc1Br 95915311 ZUWPHJVGBMIDFZ-UHFFFAOYSA-N 259.212 4.731 0 40 CJAB C[C@@H](NC1(c2ccccc2)CCCCC1)c1ccccn1 95991402 AYEITERAFBKRHW-MRXNPFEDSA-N 280.415 4.592 0 40 CJAB COc1cc(C(=O)C2CCCCC2)c(Cl)cc1Cl 575361454 GQEVBPPLGLALCN-UHFFFAOYSA-N 287.186 4.765 0 40 CJAB CC(C)(C)N=[S@]1O[C@@H](c2ccccc2)c2ccccc21 4668718 KSUIQPJKEZAEGY-OXJNMPFZSA-N 285.412 4.681 0 40 CJAB CC[C@H](C)NC(=O)c1ccc(-c2ccc(Cl)cc2)s1 22608925 JDOHBPKOLAAJGE-JTQLQIEISA-N 293.819 4.597 0 40 CJAB CCCN(c1ccccc1)c1ccc(Br)cc1 95915769 UCFVJDDTOZLQAG-UHFFFAOYSA-N 290.204 4.997 0 40 CJAB O[C@]12CCCCC1=C1CCCC[C@@H]1[C@@H](c1ccccc1)O2 1314916 JMLICJSSXIMMGU-UHOSZYNNSA-N 284.399 4.507 0 40 CJAB biogenic CCCCC(=O)Nc1ccc2c(c1)oc1ccccc12 3660070 DDDMTWMTCNBUPU-UHFFFAOYSA-N 267.328 4.715 0 40 CJAB CCCCc1ccc(C(=O)c2cccc(Cl)c2)cc1 4242227 LRYZHEFMNVCFBH-UHFFFAOYSA-N 272.775 4.914 0 40 CJAB CC[C@@H](C)c1ccccc1NC(=O)c1ccc2c(c1)CCC2 12938598 IPKVXKGTIAATAY-CQSZACIVSA-N 293.410 4.941 0 40 CJAB S=c1[nH]cc(-c2ccccc2)n1-c1cccc(Cl)c1 13133636 QTRUCDUIWBUCJV-UHFFFAOYSA-N 286.787 4.855 0 40 CJAB Cc1ccc(-c2nc3c(Cl)cccc3[nH]2)cc1Cl 20156705 FZFLRMUERDXOGO-UHFFFAOYSA-N 277.154 4.845 0 40 CJAB OCc1ccc(N(c2ccccc2)c2ccccc2)cc1 34472849 FJNLLLILLNFUCS-UHFFFAOYSA-N 275.351 4.649 0 40 CJAB C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](F)CC[C@]34C)[C@@H]1CC[C@@H]2O 118931851 DKYZAPZHDVDDSJ-GCXXXECGSA-N 294.454 4.728 0 40 CJAB Clc1ccc(Br)c(-c2ccccc2)c1 139658690 IJHUAXLYGCBSEO-UHFFFAOYSA-N 267.553 4.770 0 40 CJAB CC(C)C[C@H](NC(=O)CCc1ccccc1)c1ccccc1 215933396 JCKSFSCHLJBHFB-IBGZPJMESA-N 295.426 4.523 0 40 CJAB Cc1c([C@@H]2Nc3ccccc3[C@@H]2C)[nH]c2ccccc12 1584791 NQDOZQYNMBJQMG-APPDUMDISA-N 262.356 4.747 0 40 CJAB Cc1ccc(SCC(=O)Nc2c(C)cccc2C)c(C)c1 3605614 JRNPSBAEUBBFSM-UHFFFAOYSA-N 299.439 4.651 0 40 CJAB c1ccc2c(c1)CSCc1ccccc1CSC2 3843443 KXRCFSVLKQRSGZ-UHFFFAOYSA-N 272.438 4.867 0 40 CJAB biogenic CCCCOc1ccc(C(=O)Nc2ccc(C)cc2C)cc1 5420619 OBBGGGPRJQUTEM-UHFFFAOYSA-N 297.398 4.735 0 40 CJAB CC[C@@H](NC(=S)Nc1ccccc1)c1ccc(C)c(C)c1 39968977 DKMYDYAHNQYWKZ-QGZVFWFLSA-N 298.455 4.741 0 40 CJAB CC[C@H](c1ccc(Cl)cc1)N(CC)c1ccccn1 1760761 ANWWAPZDSLQNLG-OAHLLOKOSA-N 274.795 4.713 0 40 CJAB Cc1nn(-c2cccc3ccccc23)c2c1[C@@H]1[C@H](C2)C1(C)C 4825187 YDYWLFWLAJGWAJ-KXBFYZLASA-N 288.394 4.630 0 40 CJAB Cc1ccc(NC(=S)N[C@@H](C)c2ccc(C)c(C)c2)cc1 6966258 AUTRUBYUZGNLQF-HNNXBMFYSA-N 298.455 4.659 0 40 CJAB CC(C)c1ccc([C@H](O)c2ccc(Cl)cc2)cc1 37658112 IKZLTAALODNWCM-INIZCTEOSA-N 260.764 4.545 0 40 CJAB CC(C)c1ccc(C(=O)c2cncc3ccccc23)cc1 45028896 DTZDZGZGWZUDLT-UHFFFAOYSA-N 275.351 4.589 0 40 CJAB Cc1cc(Cl)ccc1NC(=O)Nc1cccc(F)c1C 51354552 JNQNHBMTCSZJBT-UHFFFAOYSA-N 292.741 4.740 0 40 CJAB Brc1ccc(-c2cc(-c3ccccc3)[nH]n2)cc1 95094726 ZYWDCRQEDVOXGR-UHFFFAOYSA-N 299.171 4.506 0 40 CJAB Cc1ccc2nc(Cc3ccccc3C(F)(F)F)oc2c1 199803224 WQLGALKOTAWKPY-UHFFFAOYSA-N 291.272 4.746 0 40 CJAB Cc1ccc(-c2nc3cc(C)cc(Cl)c3[nH]2)cc1 216911936 UTYFSMRYAYEQKZ-UHFFFAOYSA-N 256.736 4.500 0 40 CJAB CC[C@H](C)C(=O)c1cccc(OCc2cccc(F)c2)c1 575357452 KIVQIQLNMLGLNN-ZDUSSCGKSA-N 286.346 4.634 0 40 CJAB CC[C@@H](C)c1ccccc1NC(=O)Cc1cccc(C)c1 8382879 QXIWFKWPKQQMIN-OAHLLOKOSA-N 281.399 4.690 0 40 CJAB Cc1cccc(N[C@H](C)c2nnc(-c3cccc(C)c3)o2)c1 9602997 YTXHXKOFRRYXPG-CQSZACIVSA-N 293.370 4.527 0 40 CJAB O=C(c1cc(F)cc(Cl)c1)c1cccc(F)c1Cl 95916210 FVSVZEMTFZISQV-UHFFFAOYSA-N 287.092 4.503 0 40 CJAB CSc1cccc(C(=O)c2cccc3ccccc23)c1 95917223 VNWYSIDLSRASKG-UHFFFAOYSA-N 278.376 4.793 0 40 CJAB CC[C@@H](C(=O)c1cc(C)c(C)cc1C)c1ccccc1 166164903 SKFKJKOYHIVLLQ-QGZVFWFLSA-N 266.384 4.988 0 40 CJAB Fc1cccc(Oc2c(F)cc(C(F)(F)F)cc2F)c1 1504250449 NXMYSEJYPQOFCV-UHFFFAOYSA-N 292.178 4.915 0 40 CJAB COc1ccc(C=C2Sc3ccccc3S2)cc1 988492 RBTCXMQGAWOUSK-UHFFFAOYSA-N 272.394 4.892 0 40 CJAB C/C=C\C/C=C/CCCCCCCCOC(C)=O 5273894 ZZGJZGSVLNSDPG-WWVFNRLHSA-N 252.398 4.803 0 40 CJAB C[C@H]1CCC[C@@H](OC(=O)Nc2ccc3ccccc3c2)C1 5529261 GHISCKJKUBBUMF-SUMWQHHRSA-N 283.371 4.967 0 40 CJAB CC(C)Oc1ccc(-c2nc3ccccc3s2)cc1 6345834 WFWGUQSAPUPNJD-UHFFFAOYSA-N 269.369 4.751 0 40 CJAB CCCCc1ccc(NC(=O)c2cccc(C)c2OC)cc1 14258354 MHBSXETWMVJHOS-UHFFFAOYSA-N 297.398 4.599 0 40 CJAB Cc1cccc(O[C@H](C)CNc2cc(Cl)ccc2C)c1 19738078 HIWLZRQDEFAUJM-CQSZACIVSA-N 289.806 4.836 0 40 CJAB CCCOc1ccc(NCCc2ccc(Cl)cc2)cc1 19738180 CYFMFNSPWCFWJZ-UHFFFAOYSA-N 289.806 4.783 0 40 CJAB Cc1cc(C)c(C(=O)c2cc3ccccc3o2)c(C)c1 20298871 NVMQTKKIKQUJKJ-UHFFFAOYSA-N 264.324 4.589 0 40 CJAB CCCCN1CCC[C@H]1c1cccnc1Nc1ccccc1 72214144 KHWPYASUTANVJA-SFHVURJKSA-N 295.430 4.762 0 40 CJAB CCCOc1cccc(CNc2ccccc2CC)c1 83514775 YHKAIUGMZMIRNX-UHFFFAOYSA-N 269.388 4.650 0 40 CJAB CCc1ccccc1NCc1ccc(OC)c(Cl)c1 86583619 ZCUPHGJFINKMEB-UHFFFAOYSA-N 275.779 4.523 0 40 CJAB C[C@@]12CCC[C@H]1[C@@H]1C(=O)C[C@H]3C[C@H](F)CC[C@]3(C)[C@H]1CC2 118928721 HHRNEBJGKOZABS-HSTZUDBKSA-N 292.438 4.936 0 40 CJAB CCc1ccc(CCC(=O)NC(C)(C)CC(C)(C)C)cc1 224595284 WODNRXYYVIZWPY-UHFFFAOYSA-N 289.463 4.513 0 40 CJAB CCc1ccc2[nH]c(-c3ccccc3)c(C(C)C)c(=O)c2c1 685938811 ZEYQITAHODNVHY-UHFFFAOYSA-N 291.394 4.881 0 40 CJAB O=C(Nc1ccccc1Nc1ccccc1)c1ccccc1 75557 UZFYPOXSNSAIKK-UHFFFAOYSA-N 288.350 4.683 0 40 CJAB Nc1cc(C(F)(F)F)ccc1Oc1ccc(Cl)cc1 1847547 NOJRAHDRZWZNMV-UHFFFAOYSA-N 287.668 4.733 0 40 CJAB CC[C@@H](C)CCCCNc1nc2ccccc2s1 3227312 HNZDXUSWDYGVKH-GFCCVEGCSA-N 262.422 4.925 0 40 CJAB O=C(Nc1cccc(Cl)c1)c1cc2c(s1)CCCC2 3241444 OCBUUMTUTWMXLE-UHFFFAOYSA-N 291.803 4.533 0 40 CJAB CCc1cccc(NC(=O)c2ccc(C(F)(F)F)cc2)c1 5465383 HHQPAJKIKDMCDO-UHFFFAOYSA-N 293.288 4.520 0 40 CJAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(C(C)C)cc2)cc1 6204893 MLHCSKWJFNUQJF-HNNXBMFYSA-N 297.398 4.524 0 40 CJAB CCCc1sc(C(=O)Nc2ccccc2F)cc1CC 8071484 NPKWNQQFENRUMF-UHFFFAOYSA-N 291.391 4.654 0 40 CJAB CCCc1sc(C)nc1-c1ccc(Br)cc1 32131493 VKOGKVDKKZHBDX-UHFFFAOYSA-N 296.233 4.834 0 40 CJAB COc1ccc2ccccc2c1CNC1CCC(C)CC1 37247880 SYZBKPXWCKCZGT-UHFFFAOYSA-N 283.415 4.517 0 40 CJAB Cc1ccc(CN(C)C(=O)Nc2ccccc2C(C)C)cc1 40097313 BUNFCRICAYYMPE-UHFFFAOYSA-N 296.414 4.782 0 40 CJAB CCCN1CCCC[C@@H]1c1cccnc1Oc1ccccc1 72212217 JDIVFVBSQDAEMR-GOSISDBHSA-N 296.414 4.811 0 40 CJAB c1ccc([C@H]2CCN([C@@H]3CCCc4ccccc43)C2)cc1 96001692 BPVNAUFRHXKHOH-AZUAARDMSA-N 277.411 4.554 0 40 CJAB C[C@]12CCC(=O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)CCC[C@H]12 253596742 VMNRNUNYBVFVQI-MFBYZBQNSA-N 274.448 4.988 0 40 CJAB in-vitro CC(=O)OC(c1ccc(Cl)cc1)c1ccc(Cl)cc1 1600479 VGHPXXXQUPPGLI-UHFFFAOYSA-N 295.165 4.646 0 40 CJAB Cc1ccc(C)c(CCC(=O)c2ccc(C)c(C)c2)c1 2517548 BTSCZQMCCBGLHK-UHFFFAOYSA-N 266.384 4.736 0 40 CJAB CCCC[C@@H](CC)CNC(=O)c1ccc(C(C)(C)C)cc1 4666184 AUGNPDQLMMJUSJ-OAHLLOKOSA-N 289.463 4.930 0 40 CJAB Cc1ccc(/C=C/c2nc3ccccc3s2)cc1 5130083 HEGFOGAKGJHAQR-ZHACJKMWSA-N 251.354 4.775 0 40 CJAB Cc1ccccc1CNc1ccc(OC(F)(F)F)cc1 21020874 JDQHNNVXSWEIAR-UHFFFAOYSA-N 281.277 4.506 0 40 CJAB Clc1ccc(-c2csc(-c3ccco3)n2)s1 25204492 JSNJGPXREKMJJI-UHFFFAOYSA-N 267.762 4.785 0 40 CJAB Cc1cc(N)cc2nc(-c3ccc(C(C)(C)C)cc3)oc12 70461451 HHQRZFPIHQTCLF-UHFFFAOYSA-N 280.371 4.683 0 40 CJAB Cc1ccc(N(C)C(=S)Nc2cccc(C(C)C)c2)cc1 72332223 HYTKQNLPZSAVPT-UHFFFAOYSA-N 298.455 4.952 0 40 CJAB Cc1cc(Cl)cc2nc(-c3ccc(Cl)cc3)[nH]c12 73633912 SHDJHHIKNXZGHY-UHFFFAOYSA-N 277.154 4.845 0 40 CJAB CSc1cccc(C(=O)c2ccc(Cl)cc2Cl)c1 95917209 XACYHDGYMKLJTN-UHFFFAOYSA-N 297.206 4.946 0 40 CJAB Cc1ccnc(Nc2ccc(Cl)c(C(F)(F)F)c2)c1 199716158 OATJUBHQSDDPSK-UHFFFAOYSA-N 286.684 4.806 0 40 CJAB CCN(CC)c1ccc(C(=O)CCC2CCCC2)cc1 575358169 MGZCNZLPAFHTSI-UHFFFAOYSA-N 273.420 4.686 0 40 CJAB CCCC[C@H](CC)C(=O)c1cccc(F)c1Cl 575361541 QADDKQYOJNIBFI-JTQLQIEISA-N 256.748 4.878 0 40 CJAB CCC1CCC(C2=NN3C(C)=CC(C)(C)N=C3S2)CC1 5417324 KSTMUQXLRKYFCS-UHFFFAOYSA-N 291.464 4.617 0 40 CJAB CC[C@H](NC(=S)Nc1ccc(C)c(C)c1)c1ccccc1 6938763 GLHQNJOIQFGYSZ-KRWDZBQOSA-N 298.455 4.741 0 40 CJAB Cc1cc(C)cc(NC(=S)Nc2cc(C)ccc2F)c1 6965432 WTZPFCDIIZMUMY-UHFFFAOYSA-N 288.391 4.560 0 40 CJAB O=C(c1cccc(-c2ccc(F)cc2)c1)N1CCCCCC1 72264655 BPENHDWWMDDBLJ-UHFFFAOYSA-N 297.373 4.509 0 40 CJAB C=Cc1ccc(N([Si](C)(C)C)[Si](C)(C)C)cc1 196654238 CFCBFJBLDCNGDH-UHFFFAOYSA-N 263.533 4.806 0 40 CJAB Cc1c(C)c(C)c(C(=O)COCc2ccccc2)c(C)c1C 382698586 MMMFBAZXILTVGT-UHFFFAOYSA-N 296.410 4.628 0 40 CJAB O=C(c1ccc(F)c2ccccc12)C(Cl)(Cl)Cl 575357434 JNBMUZKBNIDLQO-UHFFFAOYSA-N 291.536 4.532 0 40 CJAB CCC[C@H](C)C(=O)c1ccccc1-c1ccccc1 575357447 DCBAFNHSQAPYRW-AWEZNQCLSA-N 252.357 4.973 0 40 CJAB CCOC(=O)c1ccccc1C(=O)C[C@H](C)CC(C)(C)C 575361671 DGNFPOVKZCKOMT-ZDUSSCGKSA-N 290.403 4.508 0 40 CJAB Cc1cc(C)cc(NC(=O)[C@H](C)SCc2ccccc2)c1 484533 OUIBEUDBLGGZOT-HNNXBMFYSA-N 299.439 4.564 0 40 CJAB Cc1oc2c(C)c3oc(=O)c(C(C)C)c(C)c3cc2c1C 5235594 HXRXSXMJDMOQGH-UHFFFAOYSA-N 284.355 4.896 0 40 CJAB CCC[C@H]1CCC[C@]2(C)c3[nH]c4ccccc4c3CCCN12 5469841 BOPNQONSTRJQNC-MGPUTAFESA-N 296.458 4.984 0 40 CJAB Cc1ccc(CNCc2ccc(-c3ccccc3)o2)cc1 7538217 FQPNEMFUMFPERP-UHFFFAOYSA-N 277.367 4.545 0 40 CJAB Cc1ccccc1C(=O)c1ccc(Cl)c(Cl)c1 37377551 MJVJDBDSHRVKPT-UHFFFAOYSA-N 265.139 4.533 0 40 CJAB Cc1cccc(C(C)C)c1NC(=O)NC1CCCCC1 46705175 BDMJCSMZAZFWCE-UHFFFAOYSA-N 274.408 4.573 0 40 CJAB CCOc1ccc2ccccc2c1CNc1ccccc1 106960653 FLWAESUZYNDCLK-UHFFFAOYSA-N 277.367 4.851 0 40 CJAB Cc1cc(C)c(C(=O)Nc2ccc(Cl)cc2)cc1C 225638710 ZFTDHGDBDASHON-UHFFFAOYSA-N 273.763 4.518 0 40 CJAB O[C@H](c1ccc(F)cc1)c1ccc2c(c1)oc1ccccc12 226296746 QYJBXHQOKOXCQI-LJQANCHMSA-N 292.309 4.807 0 40 CJAB CC(C)c1ccc(CN2CCC[C@@H]2c2ccncc2)cc1 503147203 OKBJIEWJZKWKHV-LJQANCHMSA-N 280.415 4.542 0 40 CJAB CC(C)c1c(C2CC2)[nH]c2ccc(C(F)(F)F)cc2c1=O 685938380 KPEACCGVUSQEPH-UHFFFAOYSA-N 295.304 4.548 0 40 CJAB Cc1ccc(C)c(C(=O)Nc2cc(Cl)ccc2C)c1 514645 AIKCKJWEIBJFKD-UHFFFAOYSA-N 273.763 4.518 0 40 CJAB Cc1ccc(NC(=O)c2cc(Cl)ccc2Cl)cc1F 3410694 JWDCKNNCIIWCLJ-UHFFFAOYSA-N 298.144 4.693 0 40 CJAB C[C@@H]1CC[C@@](C)(COC(=O)CCc2ccccc2)C1(C)C 3846148 MZMXWWUGYYVPAV-BEFAXECRSA-N 288.431 4.625 0 40 CJAB biogenic CN(Cc1ccccc1)Cc1ccc(Cl)cc1Cl 4688981 XTLGEQXWLXXMJL-UHFFFAOYSA-N 280.198 4.625 0 40 CJAB C[C@H]1CCCC[C@H]1NC1c2ccccc2-c2ccccc21 6566279 MKQHVISXGKCEAB-IFXJQAMLSA-N 277.411 4.925 0 40 CJAB CCCCn1c(Nc2ccc(F)cc2)nc2ccccc21 6856780 MBPZJKQNCOGQGI-UHFFFAOYSA-N 283.350 4.719 0 40 CJAB CSc1ccc(-c2csc(Nc3ccccn3)n2)cc1 23625478 VLVKBDAMJSBCLW-UHFFFAOYSA-N 299.424 4.671 0 40 CJAB CSc1ccc(C(=O)c2c(Cl)cccc2Cl)cc1 95917268 GXESOIPIMGZGJA-UHFFFAOYSA-N 297.206 4.946 0 40 CJAB CCCC[C@@H](CC)C(=O)c1cccc(OC(F)(F)F)c1 165455225 ZUMGOPOAVMSLIO-LLVKDONJSA-N 288.309 4.984 0 40 CJAB Cc1ccc(C(=O)CCc2cccc(C)c2C)cc1C 2517444 RTMZFDYNCQNHLE-UHFFFAOYSA-N 266.384 4.736 0 40 CJAB CCCC[C@H](CC)CNC(=O)/C=C/c1ccccc1Cl 3069610 AJVKUTZDHSKXNU-GETOMWPZSA-N 293.838 4.686 0 40 CJAB CCCCc1ccc(NC(=S)Nc2cc(C)ccn2)cc1 6629390 VXJVKSYQNPRQFI-UHFFFAOYSA-N 299.443 4.542 0 40 CJAB C[C@@H](OC(=O)c1cc2ccccc2[nH]1)c1ccccc1Cl 6876013 OOLSPLSLNKAZFP-LLVKDONJSA-N 299.757 4.739 0 40 CJAB C(=C/c1c[nH]c2ccccc12)\c1ccc2ccccc2n1 8616443 XBSNGDJJHAYDLC-ZRDIBKRKSA-N 270.335 4.887 0 40 CJAB Clc1cc(-c2nc(-c3ccccc3)cs2)ccn1 30447251 CYTLYFBKCAMINZ-UHFFFAOYSA-N 272.760 4.526 0 40 CJAB CC[C@@H](C(=O)c1ccc(OC)cc1Cl)c1ccccc1 36767345 HKUWJGVTZPGMOG-CQSZACIVSA-N 288.774 4.725 0 40 CJAB CC(C)N1CCCC[C@@H]1c1ccc(Oc2ccccc2)nc1 72212159 LHZCJSFFHMFFPL-GOSISDBHSA-N 296.414 4.809 0 40 CJAB Brc1ccc2sc(-c3cccs3)nc2c1 95352970 MSRSCHWGENXZPO-UHFFFAOYSA-N 296.214 4.787 0 40 CJAB CC[C@@H](C)c1ccccc1NC(=O)c1cccnc1Cl 569057 ISLQOFLBOBIKOF-LLVKDONJSA-N 288.778 4.501 0 40 CJAB Cc1ccc(-c2ccc(NC(=O)c3cccs3)cc2)o1 778483 SCNKVKXESCFGNY-UHFFFAOYSA-N 283.352 4.569 0 40 CJAB CP(C)CCP(C)CCP(C)CCP(C)C 2381429 SDZJEZDNAZZQEJ-UHFFFAOYSA-N 298.268 4.693 0 40 CJAB O=C(CCc1ccccc1)c1ccc(C(F)(F)F)cc1 2516341 TUQLTYUJYXYIKF-UHFFFAOYSA-N 278.273 4.521 0 40 CJAB Cc1ccccc1CCC(=O)c1cc(F)cc(Cl)c1 2516395 DTECJUYKHRRLSO-UHFFFAOYSA-N 276.738 4.603 0 40 CJAB CCCCCC(=O)Nc1c(C)ccc2ccccc12 4014788 PYZGUGDFQDJQCH-UHFFFAOYSA-N 255.361 4.667 0 40 CJAB Cc1c(Cl)c(-c2ccccc2)nc2ccccc12 6085667 SXQYDJKZHIVTKQ-UHFFFAOYSA-N 253.732 4.864 0 40 CJAB Cc1ccc(C)c(CSc2nc3ccccc3o2)c1 6203734 HQVGKISYTOEZAR-UHFFFAOYSA-N 269.369 4.737 0 40 CJAB CCCCc1nn2c(C)c(-c3ccc(C)c(C)c3)nc2s1 6748257 NSMHIKRKRVILAN-UHFFFAOYSA-N 299.443 4.726 0 40 CJAB S=C(Nc1ccccc1)Nc1c(Cl)cccc1Cl 8436171 UZGRHANOPDNTMN-UHFFFAOYSA-N 297.210 4.802 0 40 CJAB Cc1ccc(-c2cn(-c3ccc(C)cc3)c(=S)[nH]2)cc1 13233526 ANVRIOMDLFMRPM-UHFFFAOYSA-N 280.396 4.819 0 40 CJAB Cc1ccccc1C(=O)c1ccc(C(C)(C)C)cc1 36940755 GRJQUSDNXCHZTG-UHFFFAOYSA-N 252.357 4.524 0 40 CJAB O[C@@H](c1ccc(-c2ccccc2)cc1)c1ccccc1F 40245092 YYKUTLQPRCALFX-IBGZPJMESA-N 278.326 4.574 0 40 CJAB CCCN1CCCC[C@H]1c1ccc(SC(C)C)nc1 72217500 RKQAUPNXTVSWIW-HNNXBMFYSA-N 278.465 4.519 0 40 CJAB Cc1ccc(-c2nc3c(C)cccc3s2)c(C)c1 73638507 LZZHIALDPOYZHD-UHFFFAOYSA-N 253.370 4.889 0 40 CJAB O=C(c1ccc(C(F)(F)F)cc1)C1CCCCCC1 87946436 VRRJTDWPWZAFNF-UHFFFAOYSA-N 270.294 4.859 0 40 CJAB CCCCCCOc1c(F)cc(F)cc1SC 95732906 MLYRUNDIDIMXGY-UHFFFAOYSA-N 260.349 4.646 0 40 CJAB C=CC(=O)O[C@H]1CCC[C@@H]([C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)C1 100029878 ZFPQUNUXAJOJHO-MZZPOWALSA-N 290.447 4.737 0 40 CJAB CCC(C)(C)C(=O)c1ccc(Cl)c(C(F)(F)F)c1 575361049 PJWUXTMIKQOQDE-UHFFFAOYSA-N 278.701 4.978 0 40 CJAB Cc1ccc(NC(=O)Nc2ccc(Cl)cc2Cl)cc1 42500 WVEDTUMTXMMHNG-UHFFFAOYSA-N 295.169 4.946 0 40 CJAB O=c1cc(-c2ccccc2Cl)oc2ccc(Cl)cc12 57939 FXHUKFYPGMAEFO-UHFFFAOYSA-N 291.133 4.767 0 40 CJAB biogenic Cc1cc2nc(-c3ccc(C4CCCCC4)cc3)ccn2n1 1384376 NATQZPHKUDQXMU-UHFFFAOYSA-N 291.398 4.752 0 40 CJAB CC(=O)OC/C=C(/C)CC/C=C(/C)CCC=C(C)C 4480023 ZGIGZINMAOQWLX-CYRKZOTCSA-N 264.409 4.969 0 40 CJAB CCCCC[C@@H](CCC)COC(=O)c1ccc(OC)cc1 5551001 YOEVVXCTMOXADS-OAHLLOKOSA-N 292.419 4.849 0 40 CJAB Cc1ccccc1NC(=S)Nc1cccc(C(C)C)c1 16243485 LPNIVYFJGFXJHL-UHFFFAOYSA-N 284.428 4.927 0 40 CJAB CC[C@@H](CNc1cc(C)ccc1C)Oc1cccc(C)c1 19737784 JRLJALQDCGCMPH-KRWDZBQOSA-N 283.415 4.881 0 40 CJAB CC[C@H](NC(=O)c1ccccc1Cl)c1ccc(C)cc1 20461752 UMGPFEUMMVRYBU-INIZCTEOSA-N 287.790 4.530 0 40 CJAB Cc1ccc(Cl)c(Oc2cccc(Cl)c2C=O)c1 36985163 ALFNBKZBPYLPBR-UHFFFAOYSA-N 281.138 4.907 0 40 CJAB Cc1ccc(NC(=O)c2cc3cccc(C)c3o2)c(C)c1 41306670 YBYDRTVMOHEXQM-UHFFFAOYSA-N 279.339 4.610 0 40 CJAB CC(C)(C)OC(=O)N(Cc1ccccc1)Cc1ccccc1 75244744 CFWYAXNCSJIAGV-UHFFFAOYSA-N 297.398 4.624 0 40 CJAB Clc1ccc(COCc2coc(-c3ccccc3)n2)cc1 97104857 QVCUKZVSBUUHMF-UHFFFAOYSA-N 299.757 4.712 0 40 CJAB CC(C)c1c(C2CC2)[nH]c2c(C(F)(F)F)cccc2c1=O 685938144 DJOMKTYYAVGTJE-UHFFFAOYSA-N 295.304 4.548 0 40 CJAB Cc1cc(C)c(NC(=O)c2cccc(Cl)c2)c(C)c1 363376 BGYXEXMPTVIGHG-UHFFFAOYSA-N 273.763 4.518 0 40 CJAB O=C(Oc1ccccc1-c1ccccc1)c1ccccc1 511915 OLPCSEIDQQDELO-UHFFFAOYSA-N 274.319 4.573 0 40 CJAB Cc1c(Cl)cc(C(F)(F)F)c(Cl)c1Cl 2540118 MYFKTGNYJNFYBD-UHFFFAOYSA-N 263.473 4.974 0 40 CJAB Fc1cccc2c(Cl)cc(C(Cl)(Cl)Cl)nc12 2583867 QOVRIZVMTSSKRO-UHFFFAOYSA-N 298.959 4.854 0 40 CJAB Cc1ccccc1CSc1nnc(-c2ccccc2C)o1 9198715 ATWMOZJEYDEQQQ-UHFFFAOYSA-N 296.395 4.646 0 40 CJAB CC(C)Oc1ccccc1C(=O)Nc1ccccc1C(C)C 9695603 WBMCELZYVNTKIY-UHFFFAOYSA-N 297.398 4.850 0 40 CJAB Cc1cccc(C(C)C)c1NC(=O)c1ccc2c(c1)CCC2 12924622 KZRCYGGHFCNTJY-UHFFFAOYSA-N 293.410 4.859 0 40 CJAB Cc1ccc(C)c(OCCCCCN2CCC(C)CC2)c1 14182383 XMXPKXUPNXTUGS-UHFFFAOYSA-N 289.463 4.584 0 40 CJAB FC(F)(F)Sc1ccc2nc(Cl)sc2c1 15442352 UTFJXPIYUYAUNW-UHFFFAOYSA-N 269.700 4.562 0 40 CJAB O=Nc1ccc(-c2cc(Cl)c(O)c(Cl)c2)cc1 23634354 QEBGEOPKKDGKTK-UHFFFAOYSA-N 268.099 4.764 0 40 CJAB Fc1ccc(OCc2ccccc2Cl)c(Cl)c1 36719652 ABMYZUITTGXOIL-UHFFFAOYSA-N 271.118 4.712 0 40 CJAB CC(C)c1ccccc1NC(=O)N[C@H]1CCC[C@@H](C)C1 48304261 QBVDYNKTYHGPHW-KGLIPLIRSA-N 274.408 4.510 0 40 CJAB CP(c1ccccc1P(C)C(C)(C)C)C(C)(C)C 59402054 JFUWTGUCFKJVST-UHFFFAOYSA-N 282.348 4.758 0 40 CJAB Cc1c(-c2nc3ccccc3s2)c2ccccc2n1C 409192092 USXGCALWULRNSU-UHFFFAOYSA-N 278.380 4.763 0 40 CJAB CN(C)Cc1cccc(Sc2ccc(Cl)cc2)c1 346646 DECPXWOQZCMYMS-UHFFFAOYSA-N 277.820 4.553 0 40 CJAB Clc1ccc(Oc2nc3ccccc3n3cccc23)cc1 1382871 VSWHPVJRFPZWNZ-UHFFFAOYSA-N 294.741 4.933 0 40 CJAB aggregator CSc1nc(Sc2ccccc2)c2sccc2n1 1394049 CFOFSNDNNDKUOW-UHFFFAOYSA-N 290.438 4.564 0 40 CJAB COc1c(C)cc(Oc2c(C)cccc2C)cc1C 1716981 RFOJONLITNOXBI-UHFFFAOYSA-N 256.345 4.721 0 40 CJAB Cc1cc(C)c2c(c1)N[C@H](c1cccs1)[C@H]1CCO[C@@H]21 16001789 UPRFTXAQTMXIMC-OAUYIBNBSA-N 285.412 4.609 0 40 CJAB Fc1ccc(-c2nc(CNc3ccccc3)cs2)cc1 35163427 VAFSTFHLWAJCMM-UHFFFAOYSA-N 284.359 4.561 0 40 CJAB CCc1cc2c(Cl)nc(-c3ccccc3)nc2s1 69051728 BSHSQCKMWCTFTC-UHFFFAOYSA-N 274.776 4.574 0 40 CJAB CSc1cccc(-c2ccc(Br)cc2)c1 95730588 CQLAUJXJBQMFSG-UHFFFAOYSA-N 279.202 4.838 0 40 CJAB Fc1ccc(CSc2ccc(Cl)c(F)c2)cc1 95733427 HISAIUUCUXGJDU-UHFFFAOYSA-N 270.731 4.911 0 40 CJAB Clc1ccccc1[C@H]1O[C@@H]1c1ccccc1Cl 41143 CYHHHQOGWYZTGK-ZIAGYGMSSA-N 265.139 4.806 0 40 CJAB Cc1nn(-c2ccccc2)c(C)c1Sc1ccccc1 83007 MSKNAGFAQODHEH-UHFFFAOYSA-N 280.396 4.640 0 40 CJAB FC(F)(F)c1cc([C@@H]2CCCCN2)cc(C(F)(F)F)c1 2577420 ZFVOGCUIGCWQJH-NSHDSACASA-N 297.242 4.539 0 40 CJAB CSc1sc(C)cc1C1=NO[C@H](c2ccccc2)C1 4744757 MNHDFAZCNVQPQD-AWEZNQCLSA-N 289.425 4.644 0 40 CJAB COc1cccc(CNc2ccc(Cl)c(Cl)c2)c1 8167475 PGDUGOVVQJXBPU-UHFFFAOYSA-N 282.170 4.614 0 40 CJAB Cc1ccc(C)c(-c2csc(NCc3ccco3)n2)c1 22459784 LTTPDBKFPCHLQQ-UHFFFAOYSA-N 284.384 4.632 0 40 CJAB C1=CN(Cc2ccccc2)C=CC1=C1C=Nc2ccccc21 45301811 YWOZLPRSHVUKJK-UHFFFAOYSA-N 284.362 4.699 0 40 CJAB CCc1ccc2nc(-c3ccc(Cl)c(N)c3)sc2c1 62719995 OFVYJFPWNRIYAO-UHFFFAOYSA-N 288.803 4.761 0 40 CJAB Cc1cc2[nH]c(-c3cccc(Cl)c3)nc2cc1Cl 73638967 BBAJKDJBTNMQJA-UHFFFAOYSA-N 277.154 4.845 0 40 CJAB Clc1cc(OCc2ccccc2)ccc1Br 90413411 GBMHQPWNKOXREJ-UHFFFAOYSA-N 297.579 4.682 0 40 CJAB in-vitro C[C@@H](NCc1ccccc1C(F)(F)F)[C@H]1C[C@H]2CC[C@H]1C2 102373716 YXKDZJXYPMZTLT-UKTARXLSSA-N 297.364 4.620 0 40 CJAB COc1ccc(C(=O)C[C@H](C)CC(C)(C)C)c(C)c1 164538693 BCWOMILHPCLRIC-LBPRGKRZSA-N 262.393 4.649 0 40 CJAB CCOc1ccc(CNc2cccc(C)c2)cc1Cl 409113021 HRJCPWYABRLOGS-UHFFFAOYSA-N 275.779 4.659 0 40 CJAB CCOc1ccc(CNc2cc(C)ccc2C)cc1Cl 409118166 ZCELJUURUHJEPA-UHFFFAOYSA-N 289.806 4.968 0 40 CJAB Cc1ccc(C(C)C)c(OCc2nc3ccccc3[nH]2)c1 56322 DWAQGVFHYIEQDJ-UHFFFAOYSA-N 280.371 4.574 0 40 CJAB biogenic Cc1ccc(C)n1CCCCCCn1c(C)ccc1C 1691247 OXQNQMMTHSLQPT-UHFFFAOYSA-N 272.436 4.784 0 40 CJAB C[C@H](OP(C)(=O)O[C@@H](C)C(C)(C)C)C(C)(C)C 2029657 XSQAITMTGIQAHD-QWRGUYRKSA-N 264.346 4.712 0 40 CJAB CSc1ccccc1C(=O)CCc1ccccc1C 2516371 PKLHXGCFZGXMCJ-UHFFFAOYSA-N 270.397 4.532 0 40 CJAB O=C(CCc1ccc(Br)cc1)C1CCCCC1 2517212 GPLQQONKXJULSE-UHFFFAOYSA-N 295.220 4.531 0 40 CJAB O=C(Oc1cccc2cccnc12)c1ccc2ccccc2c1 5605125 PYLGAZGRWZJFHH-UHFFFAOYSA-N 299.329 4.607 0 40 CJAB O=C(O)[C@H](CCc1cccc2ccccc12)c1ccccc1 6575576 PEWFWPHMEPDLMY-LJQANCHMSA-N 290.362 4.641 0 40 CJAB Cc1c(Cl)cccc1NC(=S)N[C@H]1CCCC[C@@H]1C 7527239 ZYCRBWZIROOJBB-GWCFXTLKSA-N 296.867 4.514 0 40 CJAB CC[C@@H]1c2ccccc2N[C@@H](Nc2ccccc2)[C@@H]1C 33671121 VWJVLZDUPWVBAL-QIIPPGSGSA-N 266.388 4.680 0 40 CJAB Cc1ccc([C@@H](C)NC(=O)Nc2ccc(Cl)cc2)cc1 48507323 BGFDGALCXJWJKG-GFCCVEGCSA-N 288.778 4.531 0 40 CJAB c1ccc(-c2ccc(N3Cc4ccccc4C3)cc2)cc1 59475362 PQRLLMHTRKHKRV-UHFFFAOYSA-N 271.363 4.874 0 40 CJAB Cc1cc(-c2ccc(Br)cc2)ccc1F 84164990 RBJCVMQMPOYEMY-UHFFFAOYSA-N 265.125 4.564 0 40 CJAB CCCN(c1ccccc1)c1cccc(Br)c1 95915539 CLHWKMSOXLNZOE-UHFFFAOYSA-N 290.204 4.997 0 40 CJAB CCc1ccc(NC(=O)C2(c3ccccc3)CCCC2)cc1 96651564 NXWCIAOHTGRBBR-UHFFFAOYSA-N 293.410 4.700 0 40 CJAB Cc1ccc(Oc2ccccc2)c(Br)c1 164254415 UAKARWYDBWHDOG-UHFFFAOYSA-N 263.134 4.550 0 40 CJAB CC[Si](CC)(CC)c1cccc(Cl)c1Cl 219797182 KELQUXSVRHMINV-UHFFFAOYSA-N 261.268 4.709 0 40 CJAB O=C(c1ccc(C(F)(F)F)c(Cl)c1)C1CCCC1 575360801 OMLAOMPBGZABHI-UHFFFAOYSA-N 276.685 4.732 0 40 CJAB O=C(O)CCCCCCCCCCC[C@@H]1CCC(=O)C1 1857793494 YNMZKUOYAKJFQZ-OAHLLOKOSA-N 282.424 4.731 0 40 CJAB Cc1ccc(C(=O)Oc2ccc(O)c(C(C)(C)C)c2)cc1C 364335 DWDYMLRVMKDLJC-UHFFFAOYSA-N 298.382 4.526 0 40 CJAB Brc1cccc(SCc2ccccc2)c1 1653865 XLAVZVKWYUIITE-UHFFFAOYSA-N 279.202 4.741 0 40 CJAB CCCSC(=O)Nc1ccc(Cl)c(Cl)c1 4481486 OCNYMYMBCPECAU-UHFFFAOYSA-N 264.177 4.669 0 40 CJAB Cc1nn(-c2cccc3ccccc23)c2c1[C@H]1[C@@H](C2)C1(C)C 4825189 YDYWLFWLAJGWAJ-DNVCBOLYSA-N 288.394 4.630 0 40 CJAB C[C@H](c1ccc2ccccc2c1)[C@H]1CCCC[C@@H]1C(=O)O 5065207 KGKIQZHHHMQHFO-XWIAVFTESA-N 282.383 4.834 0 40 CJAB Cc1cc(C)c(NC(=O)/C=C/c2ccc(C)o2)c(Cl)c1 8313080 DXJFGLSVAFNVIY-VOTSOKGWSA-N 289.762 4.510 0 40 CJAB CC(C)Oc1ccccc1CNc1ccc(F)c(Cl)c1 19738019 PLJWSHPUUOLJSZ-UHFFFAOYSA-N 293.769 4.878 0 40 CJAB Nc1ccccc1-c1nc(-c2c[nH]c3ccccc23)cs1 32869539 JZWXETPRUKCRDP-UHFFFAOYSA-N 291.379 4.541 0 40 CJAB O=C(c1cccc(Cl)c1)c1cc(Cl)ccc1Cl 37378266 JHJAQNAPITVBAQ-UHFFFAOYSA-N 285.557 4.878 0 40 CJAB Cc1cc(C)c(NC(=O)c2cc3cccc(C)c3o2)c(C)c1 148103363 PYGIZSRJNKCMRU-UHFFFAOYSA-N 293.366 4.919 0 40 CJAB COc1cc(C(=O)CC(C)(C)C)c(Cl)cc1Cl 575361451 GKMFOAPXAQXYQB-UHFFFAOYSA-N 275.175 4.621 0 40 CJAB Cc1cc(C)c(C(=O)Nc2cc(Cl)ccc2C)c(C)c1 37865 KGQOTILUSJMDOC-UHFFFAOYSA-N 287.790 4.826 0 40 CJAB C[C@@H]1CC(C)(C)N(C(=O)c2ccccc2F)c2ccccc21 190811 WBLGVHNQIHHGLE-CYBMUJFWSA-N 297.373 4.758 0 40 CJAB Clc1ccc2c(Cl)nc(-c3ccccc3)nc2c1 1618644 YHPZVDQRVXUAKF-UHFFFAOYSA-N 275.138 4.604 0 40 CJAB CO[C@@H](C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 1653033 YWUVHLCPQKQMRU-NSHDSACASA-N 264.409 4.695 0 40 CJAB c1ccc(-c2ccc(-c3ccccc3)c3nonc23)cc1 1683893 TUXNZILAFVLZFH-UHFFFAOYSA-N 272.307 4.557 0 40 CJAB CCCCCC(=O)Nc1ccc2c(c1)Cc1ccccc1-2 4892164 HIOMRUIEYZEIOK-UHFFFAOYSA-N 279.383 4.777 0 40 CJAB CCCCCOc1ccccc1C(=O)Nc1ccccc1 8101977 GISWKPRUDMFDDL-UHFFFAOYSA-N 283.371 4.508 0 40 CJAB Cc1ccc(N2CCc3c(C)nc4ccc(C)cc4c32)cc1 8657036 VSWNSNHIXUOGJC-UHFFFAOYSA-N 288.394 4.854 0 40 CJAB CCCNCc1ccc(-c2cccc(Cl)c2Cl)o1 20158527 UNGLFLDYENNVCE-UHFFFAOYSA-N 284.186 4.753 0 40 CJAB Clc1cnc(NCc2ccccc2Cl)c(Cl)c1 22146399 LZPSBQSRIJGJIS-UHFFFAOYSA-N 287.577 4.654 0 40 CJAB CC(C)c1[nH]c2c(C(F)(F)F)cccc2c(=O)c1C(C)C 685938333 HZWZZJRNPVBMMO-UHFFFAOYSA-N 297.320 4.794 0 40 CJAB Cc1ccc(C)c(Oc2ncnc3c2oc2ccccc23)c1 3284435 OJHFIILPCCFZPS-UHFFFAOYSA-N 290.322 4.785 0 40 CJAB Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)s1 6880469 HMJOLXLDBRZBDK-UHFFFAOYSA-N 293.391 4.976 0 40 CJAB CCCCC/C=C/C=C\[C@H](O)CCCCCCCC(=O)O 14494521 NPDSHTNEKLQQIJ-IXXACFFZSA-N 296.451 4.855 0 40 CJAB Nc1ccc(Oc2ccccc2-c2ccccc2)c(F)c1 14630656 WQCLRCPCFFLLHE-UHFFFAOYSA-N 279.314 4.867 0 40 CJAB C[C@@H](Sc1nc2ccccc2s1)c1cccnc1 40146112 XCJVDNWNKPYWFP-SNVBAGLBSA-N 272.398 4.545 0 40 CJAB Cc1cccc(CCC(=O)c2cccc(C(F)(F)F)c2)c1 43211991 AQHSSVQDUKLMSJ-UHFFFAOYSA-N 292.300 4.829 0 40 CJAB CCSc1ncc(-c2ccccc2)n1-c1ccc(C)cc1 44085482 VPMVCGCDISCMQL-UHFFFAOYSA-N 294.423 4.960 0 40 CJAB c1ccc2c(c1)CCC[C@H]2Sc1ncc2ccccn12 58986965 ZTMZFVWDADSNCM-MRXNPFEDSA-N 280.396 4.504 0 40 CJAB Nc1cc(N2CCC[C@@H]3CCCC=C32)cc(C(F)(F)F)c1 199766272 QRXUDQZWXNTJQO-NSHDSACASA-N 296.336 4.572 0 40 CJAB Cc1ccc(C(=O)C[C@@H](C)CC(C)(C)C)c(F)c1 575361886 RBXMKRQGDLQRAH-GFCCVEGCSA-N 250.357 4.779 0 40 CJAB O=C(Nc1cccc(F)c1)Sc1ccc(Cl)cc1 1738393 BWXSHJZZUDWUDU-UHFFFAOYSA-N 281.739 4.803 0 40 CJAB Clc1ccc(CN2CCC(c3ccccc3)CC2)cc1 4105948 DHOGBBPTQYJAQA-UHFFFAOYSA-N 285.818 4.720 0 40 CJAB Clc1cccc(CSCc2nc3ccccc3[nH]2)c1 4317687 MFSNUETVIRAZOT-UHFFFAOYSA-N 288.803 4.650 0 40 CJAB CC(C)(C)C1CCC(C(=O)Nc2ccc(F)cc2)CC1 6340683 LZRLEAFEWIGYEW-UHFFFAOYSA-N 277.383 4.617 0 40 CJAB Cc1ccc(SCCC(=O)Nc2cc(C)ccc2C)cc1 15269767 WAAPLZJOYKOVQM-UHFFFAOYSA-N 299.439 4.733 0 40 CJAB Cc1ccc([C@@H](O)c2ccc(Oc3ccccc3)cc2)s1 40245248 BHZKRUDMXCFKMI-SFHVURJKSA-N 296.391 4.931 0 40 CJAB CCCC[C@H](CC)CNC(=O)Nc1c(C)cccc1C 58466518 IWGRMMVJQQBTJU-HNNXBMFYSA-N 276.424 4.641 0 40 CJAB Cc1cc(C)c(C(=O)c2ccc(F)cc2Cl)cc1C 86494094 LFOHCMTWEJBXOY-UHFFFAOYSA-N 276.738 4.635 0 40 CJAB CCCCCCOc1c(F)cc(SC)cc1F 95732890 QQQCIKQCWLRUPN-UHFFFAOYSA-N 260.349 4.646 0 40 CJAB Cc1ccc(C(=O)Nc2ccccc2C(C)C)cc1C 288375 CCCLDTOXSAFHQV-UHFFFAOYSA-N 267.372 4.679 0 40 CJAB Cc1ccc(CSc2nnc(-c3ccccc3C)o2)cc1 319303 SQIOXJPHLFLJOW-UHFFFAOYSA-N 296.395 4.646 0 40 CJAB C[C@H]1C[C@H](NC(=O)c2cccc3ccccc23)CC(C)(C)C1 975637 ZDKDCRRSIYTSKX-HOCLYGCPSA-N 295.426 4.784 0 40 CJAB CCSc1ccccc1C(=O)Nc1cc(C)cc(C)c1 6439972 SNFAMMXLEJQXET-UHFFFAOYSA-N 285.412 4.668 0 40 CJAB C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3C[C@H](O)CC[C@]3(C)[C@H]1CC2 6491285 DJTOLSNIKJIDFF-PHFHYRSDSA-N 276.464 4.780 0 40 CJAB in-vitro Clc1ccc(CNC2CCCCCCC2)cc1 7521753 VIDYIMAKXJTEFY-UHFFFAOYSA-N 251.801 4.543 0 40 CJAB Cc1ccc(-c2cc(-c3ccc(C)c(C)c3)[nH]n2)cc1C 12357693 ZXDMXDVSDZPQES-UHFFFAOYSA-N 276.383 4.977 0 40 CJAB C[C@@H]1NC[C@@H](c2ccccc2Cl)c2c1[nH]c1ccccc21 19770054 XLHRCDUFNATZLY-FZMZJTMJSA-N 296.801 4.617 0 40 CJAB C[C@@H](NCc1cccc(F)c1)C12CC3CC(CC(C3)C1)C2 19996185 VUYPQTWYLBLXBN-SALMBKGGSA-N 287.422 4.520 0 40 CJAB Cc1cc2nc([C@@H](C)Oc3ccccc3C)[nH]c2cc1C 21658902 XPHJPBUECVVDTF-CQSZACIVSA-N 280.371 4.628 0 40 CJAB CC(C)(C)c1cccc2sc(NCc3cccnc3)nc12 34936033 MSEJXLLPPPUFBN-UHFFFAOYSA-N 297.427 4.601 0 40 CJAB CC(C)(C)c1ccc(C(=O)c2ccnc3ccccc23)cc1 83261969 LDVVLCORKHNFHI-UHFFFAOYSA-N 289.378 4.763 0 40 CJAB Cc1cc(C)c(C(=O)Nc2ccc(C(C)C)cc2)cc1C 225638604 AUVFSMWMGAHMDQ-UHFFFAOYSA-N 281.399 4.988 0 40 CJAB CCCCN1c2cc(C)c(C(=O)O)cc2[C@H](C)CC1(C)C 260714285 BULRARLMXYHPFL-CYBMUJFWSA-N 289.419 4.586 0 40 CJAB Cc1ccc2c(C(=O)CSc3ccccc3)c(C)[nH]c2c1 184939 JMOQBPQDFVOMER-UHFFFAOYSA-N 295.407 4.760 0 40 CJAB CCCCC(=O)O[C@@H](C)COc1ccc([C@@H](C)CC)cc1 1584021 VIMOQPXPTCZSRB-GJZGRUSLSA-N 292.419 4.701 0 40 CJAB FC(F)(F)c1cnc(-n2ccc3ccccc32)c(Cl)c1 3048693 VEOFLNFVIDOHEE-UHFFFAOYSA-N 296.679 4.698 0 40 CJAB Clc1ccccc1/C=C\c1nc2ccccc2o1 5119134 JTVKXOCEFWUWPO-KTKRTIGZSA-N 255.704 4.652 0 40 CJAB C[C@@]1(c2ccccc2)C(=O)c2ccccc2-c2ccccc21 5734685 BAMRVERVMJFRAP-NRFANRHFSA-N 284.358 4.856 0 40 CJAB CCCOc1ccccc1CNc1cccc(C)c1C 19737968 LEVHXYXLKXWAQC-UHFFFAOYSA-N 269.388 4.704 0 40 CJAB Clc1ccc(C2=Cc3ccccc3NC=C2)cc1 20533654 FMSRQWSOADKQHW-UHFFFAOYSA-N 253.732 4.820 0 40 CJAB O=Cc1cc(Cl)cc(Cl)c1OCc1ccccc1F 35662322 HKQBHCHRODISKK-UHFFFAOYSA-N 299.128 4.524 0 40 CJAB Cc1ccccc1Nc1ncc(C(F)(F)F)cc1Cl 42784016 VHYKZSDJDSFLIX-UHFFFAOYSA-N 286.684 4.806 0 40 CJAB CCNc1cc(C)c2oc(-c3ccc(Cl)cc3)nc2c1 226283542 WGOXPGMYKIWHEH-UHFFFAOYSA-N 286.762 4.888 0 40 CJAB Cc1cc(C)c(NC(=O)c2ccc(C(C)C)cc2)c(C)c1 1284124 RTOXBDYPJBXREB-UHFFFAOYSA-N 281.399 4.988 0 40 CJAB Cc1ccc(C(=O)N[C@@H](C)c2cccc3ccccc23)s1 17840852 ATYGFDAESRNTFB-ZDUSSCGKSA-N 295.407 4.701 0 40 CJAB Cc1ccccc1C[S@@](=O)Cc1cccc2ccccc12 58168105 PCIMTIFUWIRCPV-NRFANRHFSA-N 294.419 4.597 0 40 CJAB Cc1cc(Cl)ccc1NC(=O)c1cccc2c1CCCC2 98073322 XGSYVKRSGRREQC-UHFFFAOYSA-N 299.801 4.780 0 40 CJAB CC(C)C(=O)c1ccc(C(F)(F)F)cc1C(F)(F)F 139522583 HJFZFAKRQVANDJ-UHFFFAOYSA-N 284.199 4.563 0 40 CJAB CC[C@@H](C)Oc1c(Cl)cc(Cl)c2cccnc12 225392587 HWQMLFXFYCSCNZ-MRVPVSSYSA-N 270.159 4.719 0 40 CJAB Cc1c(-c2cc[nH]c(=S)n2)sc2ccc(Cl)cc12 162040 HOOLVFGZXWDBQZ-UHFFFAOYSA-N 292.816 4.983 0 40 CJAB Cc1cc(C)cc(CCC(=O)c2ccc(Cl)cc2F)c1 2517717 FCEOWJJYBYRTHA-UHFFFAOYSA-N 290.765 4.911 0 40 CJAB Clc1ccc(Oc2ccccc2)c(NC2=NCCC2)c1 2638319 RGIGMQXEXCQFTA-UHFFFAOYSA-N 286.762 4.737 0 40 CJAB Cc1cc(N)ccc1Oc1cc(C(C)C)ccc1C 14630513 RDORHWWIVNGKJV-UHFFFAOYSA-N 255.361 4.801 0 40 CJAB CC[C@@H](c1ccccc1)[C@H]1CCCN1C(=O)C1CCCCC1 71844353 OGSKXRFEGGUUIN-RBUKOAKNSA-N 299.458 4.752 0 40 CJAB CC(C)N1CCCC[C@H]1c1cccnc1Nc1ccccc1 72214159 VWLCCHAYNCILRS-SFHVURJKSA-N 295.430 4.761 0 40 CJAB Cc1ccc(Sc2nc3ccccc3cc2C=O)cc1 89261598 JVRRGFMBPIEXGI-UHFFFAOYSA-N 279.364 4.507 0 40 CJAB Cc1ccc2nc(Cl)c(Cc3ccccc3)cc2c1 90397127 PFGLVOOSOFWWNY-UHFFFAOYSA-N 267.759 4.787 0 40 CJAB C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)CC[C@H](O)[C@@H]12 118932910 LFYXIRUBYZVZTH-RAGVPMNTSA-N 276.464 4.780 0 40 CJAB CCCn1c(C)c(C(C)=O)c2cc(O[C@H](C)CC)ccc21 223773699 SIZQADGIWPQXLJ-GFCCVEGCSA-N 287.403 4.740 0 40 CJAB Cc1nc(C)c2c(c1C(F)(F)F)-c1ccccc1C2(F)F 324374 XNCAHBMQBMRAQH-UHFFFAOYSA-N 299.242 4.838 0 40 CJAB CC(C)=C[C@H]1[C@H](C(=O)Sc2ccccc2)C1(C)C 1665512 RVAOMIQVTAXYGR-UONOGXRCSA-N 260.402 4.544 0 40 CJAB Cc1ccc(C(=O)Oc2cccc3ccccc23)c(C)c1 3310694 YSQPKAQZIKBAND-UHFFFAOYSA-N 276.335 4.676 0 40 CJAB ClC1(Cl)C[C@H]1COc1ccc(-c2ccccc2)cc1 3412525 DRKSGPQXPONTQM-AWEZNQCLSA-N 293.193 4.926 0 40 CJAB CC(C)c1ccc(O[P@](C)(=O)Nc2cccnc2)cc1 4045157 DDXVWACSLNHCCM-FQEVSTJZSA-N 290.303 4.519 0 40 CJAB CCCCOc1ccc(NC(=O)Nc2ccccc2)cc1 5951640 CKMKBUZLVAPTTH-UHFFFAOYSA-N 284.359 4.510 0 40 CJAB c1ccc(-c2nc(-c3cc4ccccc4o3)cs2)nc1 7845336 ZNPFPJGZXCRRIS-UHFFFAOYSA-N 278.336 4.618 0 40 CJAB CC(C)Oc1ccc([C@@H](NCc2ccco2)C(C)C)cc1 12391831 MRMNTVISMMEAHV-SFHVURJKSA-N 287.403 4.554 0 40 CJAB CN(C(=O)c1cc2c(s1)CCCCCC2)c1ccccc1 12753590 ZQCRCGNYLFFRPU-UHFFFAOYSA-N 299.439 4.684 0 40 CJAB Cc1cc(C)cc(NC(=O)Nc2ccc(C)c(C)c2)c1 51354126 KBNPNEJBNAECAL-UHFFFAOYSA-N 268.360 4.564 0 40 CJAB Cc1ccc(-c2ccc(Br)cc2Cl)o1 62719880 BYUWOLCXMOVAMC-UHFFFAOYSA-N 271.541 4.671 0 40 CJAB CC(C)N1CCC[C@H]1c1ccc(SC(C)(C)C)nc1 72217361 XKYGWFLIMZQNAL-AWEZNQCLSA-N 278.465 4.518 0 40 CJAB CCN1CCCC[C@@H]1c1ccc(Sc2ccccc2)nc1 72217617 BTIQOZGBPFJCBZ-QGZVFWFLSA-N 298.455 4.780 0 40 CJAB CCC(CC)C(=O)c1ccc(C(F)(F)F)c(Cl)c1 575361002 ZUNZMNCRKGGHGZ-UHFFFAOYSA-N 278.701 4.978 0 40 CJAB CC(C)C(c1ccc(Br)cc1)C(C)C 575423324 MGYVAAMFRXRVRD-UHFFFAOYSA-N 255.199 4.845 0 40 CJAB CC(C)C[C@@H](N)C1(c2cc(Cl)cc(Cl)c2)CCC1 1772714885 CVPPVROKTKYCJT-CQSZACIVSA-N 286.246 4.789 0 40 CJAB Cc1cc(NCc2ccccc2)c2ccc(Cl)cc2n1 120862 FUWOLWRCCQQNAX-UHFFFAOYSA-N 282.774 4.809 0 40 CJAB c1ccc(-c2csc(-c3c[nH]c4ccccc34)n2)cc1 152212 UMXRCZFFXQWSNF-UHFFFAOYSA-N 276.364 4.958 0 40 CJAB CC(C)=C[C@@H]1[C@H](COC(=O)c2ccccc2Cl)C1(C)C 1663816 MGRJCCWBLNKZOA-KGLIPLIRSA-N 292.806 4.735 0 40 CJAB in-vitro Nc1ccc(-c2ccc(N)c3ccccc23)c2ccccc12 1846643 RZPBZEISZUFQSV-UHFFFAOYSA-N 284.362 4.824 0 40 CJAB CCCC[C@@H](CC)C(=O)Nc1cccc2ccccc12 2086072 URBBQRYCFKFMMI-CQSZACIVSA-N 269.388 4.995 0 40 CJAB O=C(CCc1cccc(F)c1)c1cccc(Cl)c1Cl 2517354 YEFADJPFNYLAFO-UHFFFAOYSA-N 297.156 4.948 0 40 CJAB CCCCCC[C@H](C)NC(=O)Nc1ccc(C)c(F)c1 13320208 NXPLFZHRRDYNHA-ZDUSSCGKSA-N 280.387 4.615 0 40 CJAB CC[C@@H](C)Oc1cccc(NCC2CCCCC2)c1 19737551 KZSXVIVGNDCMEA-CQSZACIVSA-N 261.409 4.856 0 40 CJAB CCCC[C@H](CC)C(=O)c1cccc(OC(F)(F)F)c1 165455364 ZUMGOPOAVMSLIO-NSHDSACASA-N 288.309 4.984 0 40 CJAB CCCC[C@@H](CC)C(=O)c1ccc(Cl)c(F)c1 575357948 MRCMQTVIZPQHTK-SNVBAGLBSA-N 256.748 4.878 0 40 CJAB CCCCC1CCC(C(=O)NC[C@@H]2CCC[C@@H](C)C2)CC1 1528280180 MVKBWSRQMWIDCT-RZZCCWGQSA-N 293.495 4.926 0 40 CJAB CCCCCC(=O)OCC[C@@H]1C[C@@H](C)CC(C)(C)C1 4803965 KKWZUCKUMLYLQP-HUUCEWRRSA-N 268.441 4.962 0 40 CJAB CCN(Cc1cc(-c2ccccc2)no1)c1ccc(F)cc1 59418916 RTZRKZFRDBTUTP-UHFFFAOYSA-N 296.345 4.507 0 40 CJAB Cc1c2c(nc3ccccc13)-c1cc(F)ccc1SC2 95408518 WXBIMPRNDGTVGY-UHFFFAOYSA-N 281.355 4.955 0 40 CJAB Fc1cccc(CSc2cccc(Cl)c2)c1 95733498 QFKGWPFMKNQVGC-UHFFFAOYSA-N 252.741 4.771 0 40 CJAB CC1(C)CCCC2=C1CC(C)(C)[C@@H](C[C@@]1(C)NCCO1)C2 517728 ZKODVQKHCBTANH-BEFAXECRSA-N 291.479 4.655 0 40 CJAB biogenic CC(C)CCC[C@H](C)NC(=O)c1cccc2ccccc12 5497706 AMFYZQCKLLPYBN-HNNXBMFYSA-N 283.415 4.784 0 40 CJAB CC(C)(C)Nc1ncnc2sc(-c3ccccc3)cc12 5937705 SHUXUBHSBROBFM-UHFFFAOYSA-N 283.400 4.569 0 40 CJAB Cc1cccc(-c2n[nH]c(=S)n2[C@H]2CCCC[C@@H]2C)c1 6812582 LPNCAQYNYHSUOT-JSGCOSHPSA-N 287.432 4.667 0 40 CJAB Cc1occc1C(=O)Nc1ccccc1-c1cccs1 12930826 ZGYXFJDZXFYPTJ-UHFFFAOYSA-N 283.352 4.569 0 40 CJAB CCC(C)(C)c1ccc(OCc2ccccc2N)cc1 20560026 KUISPUVKSHAGCC-UHFFFAOYSA-N 269.388 4.535 0 40 CJAB Oc1ccc([C@@H](c2ccccc2)c2cccs2)cc1 22113342 AMBISNSFKQKTAN-QGZVFWFLSA-N 266.365 4.634 0 40 CJAB CN(C)/C=C1\CCCc2c1oc(-c1ccccc1)cc2=S 57478245 WFAWAHDWCKNWDO-WYMLVPIESA-N 297.423 4.915 0 40 CJAB Cc1cccc(-c2nc3c(ccc4ccccc43)o2)c1 73639764 JZCPUICQHGXNHX-UHFFFAOYSA-N 259.308 4.956 0 40 CJAB Clc1ccccc1NCc1coc(-c2ccccc2)n1 75568214 CKKDAJASZDOVEP-UHFFFAOYSA-N 284.746 4.607 0 40 CJAB CC(C)c1ccccc1NC(=O)[C@H](C)c1ccccc1 85423489 DKNLELPDGORUCD-CQSZACIVSA-N 267.372 4.552 0 40 CJAB O=C(c1cc(Cl)cc(Cl)c1)C(Cl)(Cl)Cl 307522820 CEIRYAAWVBGRQU-UHFFFAOYSA-N 292.376 4.546 0 40 CJAB CCCC[C@H](CC)C(=O)c1ccc(OC(F)(F)F)cc1 378891178 SANDHHYWFLLJBZ-NSHDSACASA-N 288.309 4.984 0 40 CJAB CC(C)c1ccc2c(c1)C(=O)Cc1cc(F)ccc1S2 346285 WBNROKHPKUSBLR-UHFFFAOYSA-N 286.371 4.839 0 40 CJAB Cc1ccc(CCC(=O)c2cc(F)c(F)c(F)c2)c(C)c1 2517518 UQIDPGKXPFVICI-UHFFFAOYSA-N 292.300 4.536 0 40 CJAB Nc1cccc(-c2ccccc2OCc2ccccc2)c1 2525601 HKQRJEFCGSJXSD-UHFFFAOYSA-N 275.351 4.515 0 40 CJAB CC[C@H](C)c1ccccc1NC(=O)CC1CCCC1 17154606 WFSKCFMJHPKICA-ZDUSSCGKSA-N 259.393 4.719 0 40 CJAB COc1ccccc1-c1csc(-c2sccc2C)n1 28334384 IKTLQIXHOXFZKH-UHFFFAOYSA-N 287.409 4.856 0 40 CJAB O=C(c1ccc(Cl)c(C(F)(F)F)c1)C1CCCC1 49870585 NPTLEPGCQCSQES-UHFFFAOYSA-N 276.685 4.732 0 40 CJAB CC(C)c1cccc(NC(=O)Nc2cc(F)ccc2F)c1 51354393 JRRNKCDCDSGDNB-UHFFFAOYSA-N 290.313 4.732 0 40 CJAB CCc1cccc(NC(=S)Nc2ccc(F)c(C)c2)c1 71326109 NNYHBZVGYRGZCB-UHFFFAOYSA-N 288.391 4.505 0 40 CJAB CCC[C@@H](C)NC(=O)[C@@H](CC)Sc1ccc(Cl)cc1 216407000 HIMLIEHTMCIUAY-BXUZGUMPSA-N 299.867 4.516 0 40 CJAB Cc1ccc2ccccc2c1C(=O)Cc1cccs1 575358365 IEHFKTCPYGSKHX-UHFFFAOYSA-N 266.365 4.635 0 40 CJAB Oc1ccc(-c2nc(-c3c[nH]c4ccccc34)cs2)cc1 168196 GKUHULKDFFMLAW-UHFFFAOYSA-N 292.363 4.664 0 40 CJAB S=C(Nc1ccccc1)NC1CCCCCCCCC1 1710508 WGMTXCAJQRJAEZ-UHFFFAOYSA-N 290.476 4.866 0 40 CJAB C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@H]12 3843536 YJDYCULVYZDESB-XUGFYTTLSA-N 274.448 4.988 0 40 CJAB biogenic Cc1cc(C)cc(N[C@H](C)c2nnc(-c3ccccc3)o2)c1 15470727 KOAGKKADRSLHGE-CQSZACIVSA-N 293.370 4.527 0 40 CJAB Cc1cccc(O[C@H](C)CNc2ccc(C)c(Cl)c2)c1 19737942 BGICOXPQPZJKQB-CQSZACIVSA-N 289.806 4.836 0 40 CJAB Fc1ccc(-c2cc(C(F)(F)F)cnc2Cl)cc1 47203930 AOMUTZDBLSGSDA-UHFFFAOYSA-N 275.632 4.560 0 40 CJAB CCCCN1CCCC[C@@H]1c1ccc(SC(C)C)nc1 72217505 MQPZZLPWFPGQNV-MRXNPFEDSA-N 292.492 4.909 0 40 CJAB Cc1ccc(CN2C[C@@]3(C)CCC(C)(C)C[C@H]2C3)cc1 103138487 FEIMUFOXHYXKQB-HKUYNNGSSA-N 271.448 4.786 0 40 CJAB Clc1ccccc1-c1ncc(-c2ccccc2)o1 381728 IZRRJUCIEXYYBW-UHFFFAOYSA-N 255.704 4.662 0 40 CJAB CCC(C)(C)[C@@H]1CCc2sc3ncnc(Cl)c3c2C1 536206 AZNVQPBZEKYTDU-SECBINFHSA-N 294.851 4.886 0 40 CJAB CCCCN(C(=S)Nc1ccccc1)C1CCCCC1 6240809 UWVGRWQXPQVSQK-UHFFFAOYSA-N 290.476 4.818 0 40 CJAB Cc1ccc(Cl)cc1NC(=O)c1ccc(Cl)cc1F 15585395 UDZZZNXVRFQXQB-UHFFFAOYSA-N 298.144 4.693 0 40 CJAB c1ccc2c(CNC3CCCCCC3)cccc2c1 16526297 UEMVHARHMAAYOU-UHFFFAOYSA-N 253.389 4.652 0 40 CJAB Cc1ccc([C@H](O)c2ccc(Cl)c(Cl)c2)c(C)c1 40245804 JPJBWBOUBITBMV-OAHLLOKOSA-N 281.182 4.692 0 40 CJAB Fc1ccccc1-c1ccc(C(F)(F)F)nc1Cl 47203931 DURIMKPCFZHCDE-UHFFFAOYSA-N 275.632 4.560 0 40 CJAB CC(C)(C)c1ccc2oc(Cc3cccc(F)c3)nc2c1 199797731 KUKLGKSMHXMIAL-UHFFFAOYSA-N 283.346 4.855 0 40 CJAB CCC(CC)C(=O)c1ccc(OCc2ccccc2)cc1 390792539 GEJXXIDCQAEVPF-UHFFFAOYSA-N 282.383 4.885 0 40 CJAB Cc1ccc(Nc2nc3ccccc3s2)c(C)c1 67045 IMCXFYMTGQKLQT-UHFFFAOYSA-N 254.358 4.657 0 40 CJAB Oc1cccc(Oc2cccc(Oc3cccc(O)c3)c2)c1 1627296 XJJYJJKMQRFGQM-UHFFFAOYSA-N 294.306 4.682 0 40 CJAB CC(C)N[C@@H]1C[C@@H]2CCCC[C@@H]2C[C@@H]1c1ccccc1 5432318 JYHJKXHYDLGXFP-FCGDIQPGSA-N 271.448 4.737 0 40 CJAB Cc1ccc(C)c(C(=O)Nc2ccc(Cl)cc2C)c1 514642 DVAFCYMGWWEBDF-UHFFFAOYSA-N 273.763 4.518 0 40 CJAB O=C(Nc1ccccc1)[C@@H](c1ccccc1)C1CCCC1 553153 QCDPHZJTCRGRKL-SFHVURJKSA-N 279.383 4.599 0 40 CJAB Cc1ccc(Nc2cc(Nc3ccc(C)cc3)ncn2)cc1 3152747 URNZFWUPCUXFAD-UHFFFAOYSA-N 290.370 4.581 0 40 CJAB Cc1n[nH]c2c1[C@@H](c1ccccc1)CC(c1ccccc1)=C2 4457904 ZUSIICUPKNHFQY-GOSISDBHSA-N 286.378 4.794 0 40 CJAB Cc1ccccc1C1(O)[C@H]2CCCC[C@@H]2[C@H]2CCCC[C@@H]21 4760474 LTGIRQYQEAEJJF-FPAYPSAMSA-N 284.443 4.809 0 40 CJAB COc1ccccc1Nc1cc(C)nc2ccc(Cl)cc12 6201054 ZTERNSJERFTLAL-UHFFFAOYSA-N 298.773 4.949 0 40 CJAB Cc1ccc(NC(=O)Nc2ccccc2C)cc1Cl 9885308 KSBCUPFSSRXDNQ-UHFFFAOYSA-N 274.751 4.601 0 40 CJAB CCc1ccc(-c2nc3cc(Cl)c(C)cc3[nH]2)cc1 73639778 LDICSGLFRPBJHX-UHFFFAOYSA-N 270.763 4.754 0 40 CJAB COc1ccc(Cc2nc3cc(C(C)(C)C)ccc3o2)cc1 199797896 ZKGGOAHAPBPFAB-UHFFFAOYSA-N 295.382 4.725 0 40 CJAB CCCn1c(C)c(C(C)=O)c2cc(O[C@@H](C)CC)ccc21 223773647 SIZQADGIWPQXLJ-LBPRGKRZSA-N 287.403 4.740 0 40 CJAB Clc1cccc(N2Cc3ccccc3C2)c1Cl 559678 PMFUDPRCZSEYAG-UHFFFAOYSA-N 264.155 4.514 0 40 CJAB O=C(Nc1ccc2ccccc2c1)[C@@H]1C[C@H]1c1ccccc1 1021220 NBWLELSZMLXHLO-RBUKOAKNSA-N 287.362 4.582 0 40 CJAB Cc1c([C@H]2Nc3ccccc3[C@H]2C)[nH]c2ccccc12 1584794 NQDOZQYNMBJQMG-DIFFPNOSSA-N 262.356 4.747 0 40 CJAB O=C(O)[C@H]1c2ccccc2-c2c(-c3ccccc3)cccc21 1673911 QQVOPIROBOUADF-IBGZPJMESA-N 286.330 4.551 0 40 CJAB O=C(CCc1cc(F)c(F)c(F)c1)c1ccccc1Cl 2517864 GSQNLALRDPNNRW-UHFFFAOYSA-N 298.691 4.573 0 40 CJAB CCc1ccc(CN[C@@H](C)C23CC4CC(CC(C4)C2)C3)cc1 6543125 CKBJBSDKTLGEIQ-GSEWJITGSA-N 297.486 4.944 0 40 CJAB C[C@@]12CC3CC(NCc4ccccc4F)(C1)C[C@](C)(C3)C2 8534554 PJCGQJGDGTTZNV-KOCGSPDRSA-N 287.422 4.664 0 40 CJAB CC[C@H](C)c1cc(Cl)ccc1OCC[C@H]1CCCCN1 42771116 ZVZXJNHMODAXGT-DZGCQCFKSA-N 295.854 4.765 0 40 CJAB Fc1ccc(SCc2ccc(Br)cc2)cc1 70130540 FQQGGUZGMXBDPM-UHFFFAOYSA-N 297.192 4.881 0 40 CJAB Clc1cnc2oc(-c3ccc4ccccc4c3)nc2c1 78406976 GBDRHNJUXLVYQT-UHFFFAOYSA-N 280.714 4.696 0 40 CJAB Cc1cc(Cl)cc2cc(Br)c(Cl)nc12 95098181 DXHBFJYIYOBKQW-UHFFFAOYSA-N 290.975 4.613 0 40 CJAB CCCCOc1ccc2c(c1)c(C=O)c(C)n2CC(C)C 217773570 YXWIXXMPAUNWJH-UHFFFAOYSA-N 287.403 4.597 0 40 CJAB Cc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1C 335652 HZXSAAPKQGPJDB-UHFFFAOYSA-N 281.399 4.853 0 40 CJAB CCC[C@H]1O[C@](C)(c2ccc(Cl)cc2)OC[C@H]1CC 1689334 SFHQZKIHEADXSW-DAXOMENPSA-N 282.811 4.754 0 40 CJAB O=C(CCc1ccc(F)cc1)c1cccc(C(F)(F)F)c1 2517400 HQMOMVQGQVZJDH-UHFFFAOYSA-N 296.263 4.660 0 40 CJAB Cc1cccc(NC(=S)Nc2ccc(C(C)C)cc2)c1 13788586 JDDLSVGYWHKTAP-UHFFFAOYSA-N 284.428 4.927 0 40 CJAB Cc1ccc(NC(=S)Nc2c(C)cc(C)cc2C)cc1 13788873 GOZOUWALGJDFJH-UHFFFAOYSA-N 284.428 4.729 0 40 CJAB Cc1ccc(-n2c(-c3cccc(N)c3)nc3ccccc32)cc1 73739928 XSRGBRQUWXYPNG-UHFFFAOYSA-N 299.377 4.583 0 40 CJAB CC[C@H](C(=O)c1cccc(OC(C)C)c1)c1ccccc1 229267444 SAMIJSDAWHDQGM-SFHVURJKSA-N 282.383 4.850 0 40 CJAB CC1CCC(C(=O)Nc2cc(Cl)ccc2Cl)CC1 245000 NJRQGRMSYVYIES-UHFFFAOYSA-N 286.202 4.758 0 40 CJAB CC(C)c1nc2ccccc2n1C/C=C/c1ccccc1 572663 ASDQESNFFTVZAE-DHZHZOJOSA-N 276.383 4.873 0 40 CJAB CC(C)CC(=O)O[C@@H]1CCCC[C@@H]1C1CCCCC1 1608747 DXAZFEAMBMPRFO-HZPDHXFCSA-N 266.425 4.715 0 40 CJAB CSc1ccc(CCC(=O)c2cc(F)cc(F)c2)cc1 2516686 NZADLCGCVJHJCJ-UHFFFAOYSA-N 292.350 4.502 0 40 CJAB Cc1ccc(-c2nc(-c3cccc(N)c3)sc2C)cc1C 4245333 HEQBQWFRGFYSHR-UHFFFAOYSA-N 294.423 4.985 0 40 CJAB CC[C@@H](C)c1ccc2oc(-c3ccc(C)c(N)c3)nc2c1 5333303 QXMTZZDHFZAHRG-LLVKDONJSA-N 280.371 4.899 0 40 CJAB Cc1ccc(NC(=O)CCc2ccc(C(C)(C)C)cc2)cc1 10335921 KBALPYFFRFFYRP-UHFFFAOYSA-N 295.426 4.864 0 40 CJAB Cc1ccc(-c2nn(C)c(-c3ccc(C)cc3)c2C)cc1 17007609 WOULICGIASYWRX-UHFFFAOYSA-N 276.383 4.679 0 40 CJAB O=C(Nc1ccc2[nH]c3ccccc3c2c1)c1cccs1 44781735 BLSHXAWBKIZPEU-UHFFFAOYSA-N 292.363 4.635 0 40 CJAB CNc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1 226281107 SOTMBUDXGWRABT-UHFFFAOYSA-N 266.344 4.660 0 40 CJAB Cc1ccc2ccccc2c1C(=O)COCc1ccccc1 394503683 AMYFFLFPFPTRPU-UHFFFAOYSA-N 290.362 4.548 0 40 CJAB CC[C@H](c1ccc2cc(F)ccc2c1)C(C)(C)C(=O)O 1583718 OWWYPRDPEKMCLV-OAHLLOKOSA-N 274.335 4.583 0 40 CJAB CC(C)c1ccc(CCC(=O)Nc2ccc(F)cc2)cc1 10323904 PYEVZBBSQIESBT-UHFFFAOYSA-N 285.362 4.520 0 40 CJAB Cc1ccoc1C(=O)Nc1ccccc1-c1ccccc1 12977231 VECHQBINHRURNO-UHFFFAOYSA-N 277.323 4.507 0 40 CJAB C[C@H](NC(=O)C[C@@H]1C=CCC1)c1ccc(Cl)c(Cl)c1 25915873 DBGQPXJDNHTQKE-WDEREUQCSA-N 298.213 4.527 0 40 CJAB CN[C@H](C)c1cc(F)ccc1Oc1ccc(Cl)cc1 34665864 WJHPAIHCWWZGFM-SNVBAGLBSA-N 279.742 4.552 0 40 CJAB CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)NC1CCCCC1 35193771 PDDIETGPTXAEPC-CWRNSKLLSA-N 281.440 4.506 0 40 CJAB Cc1cc(Cl)ccc1NC(=O)Nc1ccc(F)cc1F 51354102 HAMVLRUOVVXLJA-UHFFFAOYSA-N 296.704 4.571 0 40 CJAB Cc1ccc(Sc2ncccc2C(F)(F)F)cc1 71405110 ICDQJEFXXRCBJR-UHFFFAOYSA-N 269.291 4.560 0 40 CJAB COc1ccc2c(-c3ccc(C)cc3)cc(C(=O)O)cc2c1 256027944 KWPISDQBIISXQJ-UHFFFAOYSA-N 292.334 4.522 0 40 CJAB CCC(C)(C)C(=O)c1c(C)cc(Br)cc1C 309464550 RVWPFBNOZGSZEB-UHFFFAOYSA-N 283.209 4.685 0 40 CJAB COc1ccc(Oc2cc(C)c3cc(Cl)ccc3n2)cc1 1389604 COLDIMBGMXTTSH-UHFFFAOYSA-N 299.757 4.998 0 40 CJAB O=C(CC1CCCC1)Nc1cc(Cl)ccc1Cl 5559877 WBFJBTUUMUKWJS-UHFFFAOYSA-N 272.175 4.512 0 40 CJAB C[C@@H](Nc1ncnc2ccccc12)c1ccc2ccccc2c1 13863969 ICZIGXOJENZUBZ-CQSZACIVSA-N 299.377 4.956 0 40 CJAB CCCCN(CCCC)C(=S)Nc1cccc(C)c1C 17023083 JNQQYORNQJLPPU-UHFFFAOYSA-N 292.492 4.902 0 40 CJAB CC(C)c1c(Cl)nc(Cl)nc1-c1ccccc1 34509072 FCOCUALCRMCFNK-UHFFFAOYSA-N 267.159 4.574 0 40 CJAB Cc1ccc(NC(=O)Nc2ccc(C)c(Cl)c2)cc1C 44845081 RMWMQKVAFQBHOS-UHFFFAOYSA-N 288.778 4.909 0 40 CJAB C[C@@]12CCC[C@@H]1[C@H]1CC[C@@H]3CC(=O)CC[C@]3(C)[C@@H]1CC2 71973156 VMNRNUNYBVFVQI-MDXCESHSSA-N 274.448 4.988 0 40 CJAB in-vitro C1=C[C@]23C[C@@H](c4ccccc42)[C@H]2c4ccccc4[C@]23C=C1 104134074 VOZQBOJXCZJSGZ-NASSWSRMSA-N 268.359 4.587 0 40 CJAB CC[C@@H](C)N1c2cc(C)c(C=O)cc2C(C)=CC1(C)C 223183051 CZSRGOMSWFNCIJ-CQSZACIVSA-N 271.404 4.608 0 40 CJAB CC(C)c1ccccc1NC(=O)[C@H]1C[C@@H]1c1ccccc1 368849 GZBABWWYAHPPJB-SJORKVTESA-N 279.383 4.552 0 40 CJAB O=C(O)c1oc2ccccc2c1CSC1CCCCC1 3361076 QMCFJKXBRHJGKO-UHFFFAOYSA-N 290.384 4.697 0 40 CJAB CCCOc1ccccc1CNc1ccccc1Cl 6943375 PZDBIKUYCCGILC-UHFFFAOYSA-N 275.779 4.741 0 40 CJAB Cc1cc(Cl)ccc1NC(=O)c1ccc(Cl)cc1F 15578875 RKQMZXAZQINVGL-UHFFFAOYSA-N 298.144 4.693 0 40 CJAB CCSc1ncc(-c2ccc(C)cc2)n1-c1ccccc1 44085308 RNBBQXVEQKGKPU-UHFFFAOYSA-N 294.423 4.960 0 40 CJAB O=C1[C@H]2CC[C@@H]1c1c(Cl)c(Cl)c(Cl)c(Cl)c12 45071239 VSDAZBOFWIRVOF-ZXZARUISSA-N 295.980 4.844 0 40 CJAB CC[C@@H](NC(=O)c1ccc(C)cc1C)c1ccc(C)c(C)c1 223345029 SOHGMDZSTYRBBN-LJQANCHMSA-N 295.426 4.801 0 40 CJAB O=C(c1ccc(F)cc1)c1ccc(-c2ccc(F)cc2)cc1 4655790 UCXGUJKSPQSQDQ-UHFFFAOYSA-N 294.300 4.863 0 40 CJAB CCc1ccccc1NC(=O)CCC1CCCCC1 6125593 FBZNPAWXUUJRMW-UHFFFAOYSA-N 259.393 4.548 0 40 CJAB Cc1ccc(NC(=O)[C@@H](C)Nc2ccccc2C(C)C)cc1 6507579 NZMWVZVIRFSZCM-OAHLLOKOSA-N 296.414 4.558 0 40 CJAB c1ccc2nc(SCc3nc4ccccc4o3)ccc2c1 8156081 XHYFZFMGQLQGNG-UHFFFAOYSA-N 292.363 4.668 0 40 CJAB Cc1ccccc1-n1c(-c2ccccc2)c[nH]c1=S 26424314 GDNCLJVXCKACEC-UHFFFAOYSA-N 266.369 4.510 0 40 CJAB Cc1cccc(N(C)c2ccc(Br)cc2)c1 95915778 XNURLZZEDPACIO-UHFFFAOYSA-N 276.177 4.525 0 40 CJAB CCSc1ccccc1NC(=O)/C=C/c1ccc(C)cc1 216457065 JXIXMWWWLGWFCT-OUKQBFOZSA-N 297.423 4.759 0 40 CJAB CC(C)C(=O)Nc1ccc(CSc2ccccc2)cc1 225616561 RQVCLWMHAXDFBD-UHFFFAOYSA-N 285.412 4.573 0 40 CJAB O=C(CCC1CCCC1)c1ccc(F)c(Cl)c1 304131940 YCWSVLJDLCKOGL-UHFFFAOYSA-N 254.732 4.632 0 40 CJAB Brc1ccccc2cc(-c3ccccc3)nc1-2 1626122 QNMUGGOJOCUOBL-UHFFFAOYSA-N 284.156 4.616 0 40 CJAB O=C1CCC(c2ccc(-c3ccccc3)cc2)CC1 2525457 RUWXYHFRJXGBRY-UHFFFAOYSA-N 250.341 4.580 0 40 CJAB CCCCN(CCCC)C[C@H]1C[C@H](C(C)(C)C)CC[C@@H]1O 4726202 COGQOBIDAHDXOB-KURKYZTESA-N 297.527 4.712 0 40 CJAB CCCCC[C@H](C)NC(=O)c1ccc(C(C)C)cc1 6042542 FLJWAFKKLDNFDH-AWEZNQCLSA-N 261.409 4.509 0 40 CJAB COc1ccc(-c2csc(-c3cccs3)n2)cc1 7844716 OOOVMRBAVSYGOZ-UHFFFAOYSA-N 273.382 4.547 0 40 CJAB CCCCC[C@H](C)Oc1ccc(N)cc1C(F)(F)F 8702486 CWSQNRMDHMSYBW-JTQLQIEISA-N 275.314 4.635 0 40 CJAB CCCc1ccc([C@@H](NC(=O)c2occc2C)C(C)C)cc1 21669170 GJBRNTMZIOTYHM-KRWDZBQOSA-N 299.414 4.668 0 40 CJAB CC(C)Sc1ncc(-c2ccccc2)n1Cc1ccco1 44085390 YPDVOATUHBCLQQ-UHFFFAOYSA-N 298.411 4.692 0 40 CJAB O=C1[C@H]2CCC[C@H]1[C@@H](c1ccccc1)C=C2c1ccccc1 100488271 ZONFECJLZRPDKO-GBESFXJTSA-N 288.390 4.853 0 40 CJAB O=C(O)c1cccc(Nc2ccc(-c3ccccc3)cc2)c1 1857795156 PWIOSTMXTVMQGZ-UHFFFAOYSA-N 289.334 4.795 0 40 CJAB Cc1ccc(OC/C=C/c2ccc(Cl)cc2)cc1 1556303 OFHCFFRRWOSNLT-NSCUHMNNSA-N 258.748 4.741 0 40 CJAB Cc1cc(C)cc(NC(=O)c2cccc(C(F)(F)F)c2)c1 3565985 UPHDFCWXWACDHW-UHFFFAOYSA-N 293.288 4.575 0 40 CJAB CCCCOc1ccc([C@H]2CC[C@@H](C(C)=O)[C@H](C)C2)cc1 4697372 MZUGNHBVTRMXGW-DKSSEZFCSA-N 288.431 4.974 0 40 CJAB Cc1ccc(Sc2ccc(C(F)(F)F)cn2)cc1 5588043 XRXKRKXFVAQSSP-UHFFFAOYSA-N 269.291 4.560 0 40 CJAB O=C1CCCc2nccc(-c3ccc(-c4ccccc4)cc3)c21 14163983 ZXCGSKIJBNBVHF-UHFFFAOYSA-N 299.373 4.935 0 40 CJAB Cc1ccccc1NCc1ccc(Cl)c(Cl)c1 21814668 UOUHTFYKPGGNFQ-UHFFFAOYSA-N 266.171 4.914 0 40 CJAB Cc1ccc(C)c(-c2nc(-c3ccco3)sc2C)c1 25204610 FDDNZUPJOAYMKP-UHFFFAOYSA-N 269.369 4.995 0 40 CJAB Cc1cc(C)c(C(=O)Nc2ccc(C)c(Cl)c2)cc1C 225641045 IIYBQIHNNJXEKF-UHFFFAOYSA-N 287.790 4.826 0 40 CJAB CC[C@@H](C(=O)Nc1cccc(SC)c1)c1ccccc1 365326 INBJJLWPLLFASA-MRXNPFEDSA-N 285.412 4.541 0 40 CJAB CC1=CCCC(C)(C)[C@@H]1C(=O)C[C@H](C)Nc1ccccc1 509330 TUBIQJHHBVOTFD-YJBOKZPZSA-N 285.431 4.829 0 40 CJAB c1ccc(-c2ccc(-c3cnc4n3CCCCC4)cc2)cc1 1509162 YJAKNSVSOFNUEU-UHFFFAOYSA-N 288.394 4.944 0 40 CJAB CCc1ccc(C(=O)[C@H](CC)c2ccccc2)cc1 37358101 GCIDSORXAZWWAK-QGZVFWFLSA-N 252.357 4.626 0 40 CJAB CC(C)CN1CCC[C@@H]1c1ccc(Oc2ccccc2)nc1 72212142 GFVWBBDDXUIFKN-GOSISDBHSA-N 296.414 4.667 0 40 CJAB CC(C)c1cccc(NC(=S)N(C)c2ccccc2)c1 72332220 DPFSMXKKAZJHOS-UHFFFAOYSA-N 284.428 4.643 0 40 CJAB CCCCCOc1ccc(Cl)cc1Br 95915329 MJDBIYVMCNHVGB-UHFFFAOYSA-N 277.589 4.672 0 40 CJAB Cc1ccc([C@@H](C)NC(=O)c2cc(C)c(C)cc2C)cc1C 225650769 IENOGTVIRYMYQQ-QGZVFWFLSA-N 295.426 4.720 0 40 CJAB CCC1(NC(=S)Nc2ccc(C)c(Cl)c2)CCCC1 225852719 BBXRQPJTMMDTFE-UHFFFAOYSA-N 296.867 4.658 0 40 CJAB Cc1sc2ncnc(Oc3ccccc3Cl)c2c1C 87736 AKFXPJUBMACCIO-UHFFFAOYSA-N 290.775 4.754 0 40 CJAB FC(F)(F)c1ccc2c(c1)Sc1ccccc1N2 1682865 PRMGVNCDUJBHQW-UHFFFAOYSA-N 267.275 4.914 0 40 CJAB in-vitro Cc1ccc(CC(=O)c2c(C)[nH]c3ccccc23)cc1C 1686470 YQBPUFPTMLXXDV-UHFFFAOYSA-N 277.367 4.519 0 40 CJAB CCCCCCNc1nnc(-c2ccc(Cl)cc2)s1 3236912 FNALNIZIXQUNDC-UHFFFAOYSA-N 295.839 4.851 0 40 CJAB CSc1ccccc1NC(=S)Nc1ccc(C)cc1 6966311 WOOJKARBNHBWBL-UHFFFAOYSA-N 288.441 4.526 0 40 CJAB Cc1ccc(-c2cc(-c3ccc(C)c(C)c3)n(C)n2)cc1C 17022464 QXTVOLOGZSBSBO-UHFFFAOYSA-N 290.410 4.988 0 40 CJAB C[C@@H](N[C@H](C)c1ccccc1Cl)c1ccc(F)cc1 22150663 VGYSFKNYFNJISQ-VXGBXAGGSA-N 277.770 4.891 0 40 CJAB Clc1cccc(CSc2ccccn2)c1Cl 36612068 ZGWHCSOLOQHGNP-UHFFFAOYSA-N 270.184 4.681 0 40 CJAB CCn1c(SCc2ccccc2C)nc2ccccc21 59048848 FVZFOJVPRNCZFJ-UHFFFAOYSA-N 282.412 4.657 0 40 CJAB CC[C@H]1CCCN(Cc2ccc(Cl)c3cccnc23)C1 59403266 OBASZRNAXGXBFF-ZDUSSCGKSA-N 288.822 4.510 0 40 CJAB C1=C(C2=C[C@@H]3CC[C@H]4CC[C@H]2[C@H]43)[C@H]2CC[C@@H]3CC[C@H]1[C@@H]32 71785650 CHNDIBFBKLOVKW-BTJQDTGESA-N 266.428 4.971 0 40 CJAB CCc1ccccc1C(=O)c1ccc(Cl)cc1Cl 89064242 AKNZUDKIRQVHJK-UHFFFAOYSA-N 279.166 4.787 0 40 CJAB CC[C@@H](C)Oc1ccc2c(c1)c(C=O)c(C)n2CC(C)C 223755030 VCNNNJFACSWGAB-CYBMUJFWSA-N 287.403 4.596 0 40 CJAB CCCC[C@H](CC)C(=O)Nc1ccc(N(CC)CC)cc1 1750042 COANLRWKYJCEMX-HNNXBMFYSA-N 290.451 4.688 0 40 CJAB CC1CCN(C(=S)c2ccc(-c3ccccc3)cc2)CC1 4815988 IKMPCIPOGFGCOE-UHFFFAOYSA-N 295.451 4.761 0 40 CJAB CC(C)(C)c1cc(Cl)ccc1OCC[C@@H]1CCCCN1 42771041 KKOSSLOUJMFXTP-AWEZNQCLSA-N 295.854 4.549 0 40 CJAB C[C@H](c1ccc(-c2cnc3ccccc3c2)cc1)N(C)C 65492844 CUJQAIZPGADSKF-CQSZACIVSA-N 276.383 4.524 0 40 CJAB Nc1ccc(Cl)cc1-c1ccc(C(F)(F)F)cc1 89064484 FJTDPAGDBFPWNU-UHFFFAOYSA-N 271.669 4.608 0 40 CJAB in-vitro Cc1cccc(-c2[nH]ncc2CNc2ccc(Cl)cc2)c1 89677992 ZPWKIPODWCYMLI-UHFFFAOYSA-N 297.789 4.651 0 40 CJAB CC(C)(C)c1cc(Br)cc(C(C)(C)C)c1N 96316023 REMPVOBRLBVHTA-UHFFFAOYSA-N 284.241 4.626 0 40 CJAB CCCC(CCC)C(=O)c1cccc(OC(F)(F)F)c1 165464458 QKRAEUAHSJEPMK-UHFFFAOYSA-N 288.309 4.984 0 40 CJAB CC(C)(C)CC(=O)c1ccccc1-c1ccccc1 575357780 QMNCLXGKGPOUGV-UHFFFAOYSA-N 252.357 4.973 0 40 CJAB O=C1C[C@H](c2cccc(Cl)c2)Sc2ccccc2N1 128488 RTNIBKIWELCLBZ-CQSZACIVSA-N 289.787 4.516 0 40 CJAB CC(C)=CCC/C(C)=C/COC(=O)Nc1ccccc1 1600797 ZZWFXLQKPWUNLX-NTCAYCPXSA-N 273.376 4.928 0 40 CJAB c1ccc2nc(C34CC5CC(CC(C5)C3)C4)ccc2c1 4854950 GHHGYSPAIGTZGB-UHFFFAOYSA-N 263.384 4.703 0 40 CJAB CCc1cccc(C)c1NC(=S)Nc1ccc(C)cc1 13788949 SRUYIYSYNJUQOQ-UHFFFAOYSA-N 284.428 4.675 0 40 CJAB C[C@H](c1ccccc1C(=O)O)c1cccc2ccccc12 17014751 VQTAIWLYZOPAPU-ZDUSSCGKSA-N 276.335 4.690 0 40 CJAB C[C@H](N[C@@H](C)c1cccc2ccccc12)c1ccncc1 20136869 DVYWDRQJCDROLT-GJZGRUSLSA-N 276.383 4.647 0 40 CJAB Cc1cc(CSc2c(Cl)cccc2Cl)no1 39978580 QYZCAKFQQBUKGE-UHFFFAOYSA-N 274.172 4.582 0 40 CJAB O=C(c1ccc(Oc2ccccc2)cc1)c1ccccc1F 95917294 JRQAAJTWQVRDNA-UHFFFAOYSA-N 292.309 4.849 0 40 CJAB Cc1cc(C)c(C(=O)c2c(F)cccc2Cl)cc1C 95917372 YMOXPKHJGIUTAP-UHFFFAOYSA-N 276.738 4.635 0 40 CJAB CCSc1ccccc1NC(=O)Cc1ccc(CC)cc1 224041065 WVIQVHXUNIOGBO-UHFFFAOYSA-N 299.439 4.542 0 40 CJAB CCc1ccc(CSc2nnc(-c3ccccc3)o2)cc1 1392767 MFZVVGOLADKTHK-UHFFFAOYSA-N 296.395 4.591 0 40 CJAB Cc1cccc(C)c1CCC(=O)c1ccc(Cl)c(F)c1 2517603 MDWVHGAIBCABBT-UHFFFAOYSA-N 290.765 4.911 0 40 CJAB C[C@H]1CCCC[C@@H]1NC1c2ccccc2-c2ccccc21 6566277 MKQHVISXGKCEAB-LIRRHRJNSA-N 277.411 4.925 0 40 CJAB FC(F)(F)c1cc(C(F)(F)F)c2c(S)ccnc2c1 36533604 JUZFQQKELJLGFV-UHFFFAOYSA-N 297.223 4.561 0 40 CJAB Fc1ccc(CSc2cccc(Cl)c2)cc1 95733501 COPXIWFFYJGBKX-UHFFFAOYSA-N 252.741 4.771 0 40 CJAB CCCCOc1ccccc1C(=O)Nc1ccccc1CC 408586456 MYKFRPOBWPUDQU-UHFFFAOYSA-N 297.398 4.680 0 40 CJAB O[C@]1(c2ccccc2)CCCC[C@H]1C1=CCCCC1 2227538 WHYXEWCXNYWBKU-ROUUACIJSA-N 256.389 4.565 0 40 CJAB CCCCCCNC(=O)O[C@H]1C[C@H]2CC[C@]1(C)C2(C)C 35193802 OLZHTZBRGAQXKS-KEYYUXOJSA-N 281.440 4.508 0 40 CJAB CCN1CCCC[C@@H]1c1ccc(SC(C)(C)C)nc1 72217377 PSJDMMCBRIGYNV-CQSZACIVSA-N 278.465 4.519 0 40 CJAB C[C@@H](CC(=O)c1ccccc1OC(F)F)CC(C)(C)C 575361374 ZGQODHPDFDGUNL-NSHDSACASA-N 284.346 4.933 0 40 CJAB CCCC1(C)COC(c2ccc(C(C)C)cc2)OC1 1681903 FUQFVZIVIJWRAL-UHFFFAOYSA-N 262.393 4.662 0 40 CJAB Cc1cccc2nc(-c3ccc(Cl)cc3)nc(Cl)c12 2527436 JLRUACUTKLKJFI-UHFFFAOYSA-N 289.165 4.912 0 40 CJAB CCCCOc1cccc(C(=O)Nc2c(C)cccc2C)c1 4906808 GAFPWEUFRWAPIP-UHFFFAOYSA-N 297.398 4.735 0 40 CJAB C(=C1c2ccccc2-c2ccccc21)c1cccnc1 13283158 BLCSWOVDOADBOW-UHFFFAOYSA-N 255.320 4.651 0 40 CJAB in-vivo CCc1ccccc1NC(=S)Nc1ccc(Cl)cc1 13786456 OYUPLMBYZASACK-UHFFFAOYSA-N 290.819 4.711 0 40 CJAB Nc1ccc(Oc2ccc(Cc3ccccc3)cc2)c(F)c1 14630726 DTLNBJAKCQJBPN-UHFFFAOYSA-N 293.341 4.791 0 40 CJAB Cc1ccc(C(=O)c2cc(Cl)ccc2Cl)cc1F 36961843 GEAAXBUUWWFYLM-UHFFFAOYSA-N 283.129 4.672 0 40 CJAB Cc1cccc(C(C)C)c1NC(=O)NC1CCCCCC1 40098089 NYJCHFZPQAYTGQ-UHFFFAOYSA-N 288.435 4.963 0 40 CJAB CC(C)n1cncc1-c1ccc(OCc2ccccc2)cc1 103191977 IYWVWLRKRLZEPX-UHFFFAOYSA-N 292.382 4.710 0 40 CJAB C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](F)CC[C@@]43C)[C@@H]1CC[C@H]2O 118931182 KJOGOLSOEXXZDR-SLMGBJJTSA-N 292.438 4.648 0 40 CJAB O=C(NCC1CCCCC1)c1ccc(-c2ccccc2)cc1 167381023 LNTXJOJHPGLZAW-UHFFFAOYSA-N 293.410 4.664 0 40 CJAB CC[C@@H](C(=O)c1ccc(C)cc1F)c1ccccc1 575361966 WDWBFHWQOAKJDZ-CQSZACIVSA-N 256.320 4.511 0 40 CJAB Cc1cccc(COc2ccc3ccccc3c2C=O)c1 563065 FYDZGDSONUFWFZ-UHFFFAOYSA-N 276.335 4.540 0 40 CJAB O=C(c1ccccc1)[C@@H](Oc1ccccc1)c1ccccc1 1725010 AXYQEGMSGMXGGK-FQEVSTJZSA-N 288.346 4.690 0 40 CJAB CCCCNc1nc(-c2ccccc2F)nc2ccccc12 2240225 MAKRQUFIMVGOLG-UHFFFAOYSA-N 295.361 4.648 0 40 CJAB Cc1cc(C)c(C(O)c2c(C)cc(C)cc2C)c(C)c1 4127794 RYAXQBPMRYXUHG-UHFFFAOYSA-N 268.400 4.619 0 40 CJAB Cc1cc2c(cc1C)CN(c1ccc3ccccc3c1)C2 6330683 FAYYOUOIDIWNCB-UHFFFAOYSA-N 273.379 4.977 0 40 CJAB Cc1ccc(NC(=S)Nc2ccc(C)cc2F)c(C)c1 16181639 PGMNLANMKRLHDY-UHFFFAOYSA-N 288.391 4.560 0 40 CJAB CCCOc1ccc(NCCOc2cc(C)ccc2C)cc1 19738177 VXXPIEJNYWCCBT-UHFFFAOYSA-N 299.414 4.583 0 40 CJAB Cc1sc(-c2ccco2)nc1-c1ccc(F)cc1F 25204772 LUFUULYGOHQWSM-UHFFFAOYSA-N 277.295 4.657 0 40 CJAB CC[C@@H](C)Oc1ccc2ccccc2c1Br 71136749 MDTALWKABQUFMC-SNVBAGLBSA-N 279.177 4.780 0 40 CJAB Cc1nc(NCc2ccccc2)ccc1SC(C)(C)C 72224424 ICPCGOUEJLVLHI-UHFFFAOYSA-N 286.444 4.893 0 40 CJAB Clc1ccc2nc(Nc3ccccc3)sc2c1 82727250 LXOVKKJFOBYCOE-UHFFFAOYSA-N 260.749 4.693 0 40 CJAB COc1ccc2cc(C(=O)c3cccc(C)c3C)ccc2c1 95917097 QKZPQEMWJBPGAU-UHFFFAOYSA-N 290.362 4.696 0 40 CJAB c1ccc(C(N[C@@H]2C[C@H]3CC[C@H]2C3)c2ccccc2)cc1 100820541 UDAMPHDUMLOMJL-ZYSHUDEJSA-N 277.411 4.554 0 40 CJAB CC[Si](CC)(CC)c1c(Cl)cccc1Cl 196007471 XHUZFGFHJQSABU-UHFFFAOYSA-N 261.268 4.709 0 40 CJAB C[C@H](CCc1ccsc1)Nc1cccc2cc[nH]c12 548511368 CPUMWSFNDIBMIZ-GFCCVEGCSA-N 270.401 4.663 0 40 CJAB Cc1cccc2[nH]c(-c3ccccc3)c(C(C)C)c(=O)c12 685938577 PCKNMHLEDMCJAB-UHFFFAOYSA-N 277.367 4.627 0 40 CJAB CC1(C)Cc2ccccc2-c2cc3nc4ccccc4nc3n21 178866 JWTVYGMEEQCIDT-UHFFFAOYSA-N 299.377 4.543 0 40 CJAB CCc1cc2c(cc1[C@@H](C)N)C(C)(C)CCC2(C)C 1782423 DZUSPCJSCLMDOC-GFCCVEGCSA-N 259.437 4.618 0 40 CJAB Fc1ccccc1CSc1nc2ccccc2s1 3256160 CFMMCHJREWWJQK-UHFFFAOYSA-N 275.373 4.728 0 40 CJAB biogenic c1ccc(C(N[C@@H]2C[C@H]3CC[C@@H]2C3)c2ccccc2)cc1 4072775 UDAMPHDUMLOMJL-KFKAGJAMSA-N 277.411 4.554 0 40 CJAB O=C1O/C(=C\Sc2ccc(Cl)cc2)c2ccccc21 5604661 TWQCNTKLZPOZNI-ZROIWOOFSA-N 288.755 4.601 0 40 CJAB C[C@H](Nc1ncnc2sccc12)c1ccccc1Cl 12748256 VQNKKNYXWFJMTH-VIFPVBQESA-N 289.791 4.518 0 40 CJAB O=C(c1ccc2ccccc2c1)N1CCC[C@H]2CCCC[C@H]21 14672682 LOQXHPNAVKOKTJ-VQIMIIECSA-N 293.410 4.635 0 40 CJAB O=C(Nc1ccccc1)n1c2ccccc2c2ccccc21 16489759 NZFCFRQCPANQMK-UHFFFAOYSA-N 286.334 4.875 0 40 CJAB Cc1ccc(CCC(=O)c2ccccc2C(F)(F)F)cc1 43212057 YSUVQDJQYAVVHD-UHFFFAOYSA-N 292.300 4.829 0 40 CJAB C1=C[C@H]2[C@H]1[C@@]1(c3ccccc3)N=N[C@]2(c2ccccc2)[C@@H]2C[C@@H]21 45070129 IMRQPODFXPPBNC-XAYQJVIWSA-N 298.389 4.695 0 40 CJAB Brc1ccc2nc(-c3ccccc3)ccc2c1 82048333 JVMXJQXEAZVYCI-UHFFFAOYSA-N 284.156 4.664 0 40 CJAB Fc1cccc(F)c1CSc1nc2ccccc2s1 36295 FROSTGGTZCMPRF-UHFFFAOYSA-N 293.363 4.867 0 40 CJAB CC(C)=C[C@H]1[C@@H](C(=O)Sc2ccccc2)C1(C)C 1665510 RVAOMIQVTAXYGR-KBPBESRZSA-N 260.402 4.544 0 40 CJAB c1coc([C@@H]2Nc3c(ccc4ccccc34)[C@H]3OCC[C@@H]32)c1 3905469 MTKYIPYNZIGFMJ-ATZDWAIDSA-N 291.350 4.677 0 40 CJAB CCOP(=O)(Cc1cc(C(C)(C)C)oc1C)OCC 6844530 NRZRTYUTJHCGNX-UHFFFAOYSA-N 288.324 4.652 0 40 CJAB CC(C)[C@]12CC[C@@](C)(O1)[C@H](OCc1ccccc1Cl)C2 100941282 QROSGHOKGFFCII-BRWVUGGUSA-N 294.822 4.593 0 40 CJAB CC(C)C1=CC2=CC[C@H]3[C@@](C)(N)CCC[C@@]3(C)[C@@H]2CC1 225749982 WGUAVOHEVMETEV-YRXWBPOGSA-N 273.464 4.833 0 40 CJAB Nc1ccccc1SCc1c(Cl)cccc1Cl 164827 KCOGAKJXPQIORJ-UHFFFAOYSA-N 284.211 4.868 0 40 CJAB C[C@H]1CC(C)(C)N(C(=O)c2ccccc2F)c2ccccc21 190809 WBLGVHNQIHHGLE-ZDUSSCGKSA-N 297.373 4.758 0 40 CJAB Cc1ccn2c(NC(C)(C)C)c(-c3ccc(F)cc3)nc2c1 320206 UVBAPMXYRMDNAM-UHFFFAOYSA-N 297.377 4.659 0 40 CJAB CCCCCCOC(=O)N1CCCC[C@H]1CCCC 4901272 BVHHZGOALMPUJR-OAHLLOKOSA-N 269.429 4.748 0 40 CJAB Clc1ccc(Nc2ncnc3sccc23)c(Cl)c1 5938023 IKWFIMQKOMPONI-UHFFFAOYSA-N 296.182 4.742 0 40 CJAB C[C@H](NCc1ccccc1F)C12CC3CC(CC(C3)C1)C2 8497393 APRDHBIYIDXXJB-IWUURBKTSA-N 287.422 4.520 0 40 CJAB CCCOc1ccc(CNc2cc(C)ccc2C)cc1 21040760 MFNYLBJRXWTSEZ-UHFFFAOYSA-N 269.388 4.704 0 40 CJAB Cc1ccc2nc(-c3ccc(Cl)cc3)oc2c1C 62538094 LDDZJMMKFGBFCJ-UHFFFAOYSA-N 257.720 4.765 0 40 CJAB CC(C)CN1CCCC[C@H]1c1cccnc1SC(C)C 72217564 DNZNTJDRIOOKQA-INIZCTEOSA-N 292.492 4.765 0 40 CJAB CCc1ccc(Nc2nc3ccc(OC)cc3s2)cc1 89065150 HSPDLBITMZFYOO-UHFFFAOYSA-N 284.384 4.611 0 40 CJAB FC(F)(F)c1ccc2c(Br)cccc2c1 95635202 SASWADBSZGOQTQ-UHFFFAOYSA-N 275.067 4.621 0 40 CJAB in-vitro CNc1ccc2oc(-c3ccc(C(C)(C)C)cc3)nc2c1 226270124 NOMFKUNULCUUMI-UHFFFAOYSA-N 280.371 4.834 0 40 CJAB Cc1cc(C)cc(C(=O)Nc2ccc(C(F)(F)F)cc2)c1 3566763 LTCNLZFCSGSJKT-UHFFFAOYSA-N 293.288 4.575 0 40 CJAB Clc1ccc(-c2csc(-c3ccncc3)n2)cc1 4323645 NNEPHBIYRFVPDJ-UHFFFAOYSA-N 272.760 4.526 0 40 CJAB Cc1ccc(-c2noc(/C=C/c3ccccc3Cl)n2)cc1 4597828 KYKLNLLCUHPGIB-ZHACJKMWSA-N 296.757 4.869 0 40 CJAB Cc1ccc(-n2c(-c3ccc(N)cc3)nc3ccccc32)cc1 37638615 PQYILJNJVPYMCN-UHFFFAOYSA-N 299.377 4.583 0 40 CJAB COc1ccc(NC(=O)Nc2cccc(C(C)C)c2)c(C)c1 51355819 KFKDTQNBZQEQJD-UHFFFAOYSA-N 298.386 4.771 0 40 CJAB Cc1ccc(Cl)cc1C(=O)c1ccc(Cl)cc1 95916583 YPNPXBQCQJZUET-UHFFFAOYSA-N 265.139 4.533 0 40 CJAB Cc1cc(N)c(NCCCc2ccc(Cl)cc2)cc1C 166330779 WMWMYRDDSNQAFD-UHFFFAOYSA-N 288.822 4.584 0 40 CJAB CC[C@H](C(=O)c1ccccc1OC(C)C)c1ccccc1 169272380 WDXNSHGEGGVTHK-INIZCTEOSA-N 282.383 4.850 0 40 CJAB CCc1cccc(C)c1NC(=O)CCc1ccc(C)c(C)c1 224381567 PEFJKRBGTQXXHY-UHFFFAOYSA-N 295.426 4.746 0 40 CJAB CCCCC(=O)c1ccc(C(F)(F)F)c(Cl)c1 575243101 ZGFJRAKMOVFSLN-UHFFFAOYSA-N 264.674 4.732 0 40 CJAB CC1(c2ccccc2)CC(C(=O)c2cc3ccccc3o2)C1 1104860 WPIBACNNJNEBAO-UHFFFAOYSA-N 290.362 4.983 0 40 CJAB biogenic CCCCN(CCCC)C(=N)c1ccccc1Cl 1583655 QOACAZJRHYDELZ-UHFFFAOYSA-N 266.816 4.568 0 40 CJAB CC(C)c1ccc([C@H]2OCC(C)(C)[C@@H](C(C)C)O2)cc1 1681905 JLPFDSHXIBDIFQ-SJORKVTESA-N 276.420 4.906 0 40 CJAB CCCCC1CCC(c2ccc(C(=O)O)cc2)CC1 2030422 BFZJIPFMDIHKKI-UHFFFAOYSA-N 260.377 4.849 0 40 CJAB O=C(Nc1ccc2ccccc2n1)c1cccc2ccccc12 15109082 UUIUJVRLCNNBLY-UHFFFAOYSA-N 298.345 4.640 0 40 CJAB Cc1ccc(-c2nc(Nc3cccc(C)n3)sc2C)cc1 67321996 PYPMFZZTLYMYAA-UHFFFAOYSA-N 295.411 4.874 0 40 CJAB CC[C@@H](N[C@H](C)c1cc(C)sc1C)c1ccncc1 95423133 KSNCHDGPNYVCMJ-MLGOLLRUSA-N 274.433 4.562 0 40 CJAB O=C(NC1CCCCC1)Oc1ccccc1-c1ccccc1 16019 IORQOHQWIRQNRN-UHFFFAOYSA-N 295.382 4.775 0 40 CJAB CC[C@H](C)c1ccccc1NC(=O)[C@H](C)Oc1ccccc1 4666323 ZUBRCROIEYWGMF-GJZGRUSLSA-N 297.398 4.606 0 40 CJAB O[C@@H]1c2ccccc2[C@@H](c2ccccc2)[C@H]1c1ccccc1 5064129 AXSFVJAFUFZGGD-NJDAHSKKSA-N 286.374 4.649 0 40 CJAB CC1(C(=O)OCC23CC4CC(CC(C4)C2)C3)CCCCC1 5170610 NSFVWFWOWYHTHR-UHFFFAOYSA-N 290.447 4.716 0 40 CJAB Cc1ccc(-c2nc(Nc3cc(C)ccn3)sc2C)cc1 67321993 KHWKQWGMSNBZBR-UHFFFAOYSA-N 295.411 4.874 0 40 CJAB Cc1ccc(-c2nc3cccc4cccc([nH]2)c43)cc1 359231 VQHBDGIIHYIOAB-UHFFFAOYSA-N 258.324 4.692 0 40 CJAB CSc1ccccc1C(=O)CCc1cccc(Cl)c1 2517225 NNLFVOAZZFNQJO-UHFFFAOYSA-N 290.815 4.877 0 40 CJAB CCC(C)(C)C(=O)Nc1ccc(OCc2ccccc2)cc1 5501299 CYTVRBYMQVZXOU-UHFFFAOYSA-N 297.398 4.640 0 40 CJAB CC[C@@H](C)[C@H](C(=O)Nc1ccc(C)cc1)c1ccccc1 7651937 DSUGVYFOEXQUFW-QAPCUYQASA-N 281.399 4.763 0 40 CJAB CC[C@@H](c1ccccc1)c1nc(-c2cccc(C)c2)no1 7781427 DUTJNSCZLQWPNO-INIZCTEOSA-N 278.355 4.587 0 40 CJAB Cc1ccccc1NC(=O)N[C@@H](C)c1ccc(Cl)s1 13744610 XSDCBBLNDQDZLK-JTQLQIEISA-N 294.807 4.593 0 40 CJAB CC(C)(C)c1ccc(-c2nc3ccccc3o2)cc1 28714567 ZNBHIZVPIRZVLA-UHFFFAOYSA-N 251.329 4.792 0 40 CJAB Fc1ccc(NCn2c(=S)sc3ccccc32)cc1 59475364 ACCXFWNLRZDSDB-UHFFFAOYSA-N 290.388 4.641 0 40 CJAB CCc1ccc2nc(-c3cc(N)ccc3Cl)sc2c1 62720000 ZBZDJPVNTPEGBY-UHFFFAOYSA-N 288.803 4.761 0 40 CJAB CCN(Cc1sc2ccccc2c1Cl)C1CC1 84774819 MURDGSDUBDRQBI-UHFFFAOYSA-N 265.809 4.539 0 40 CJAB Fc1cccc(Nc2nc3ccc(Cl)cc3s2)c1 89065140 NEZKZCJGGIQWEN-UHFFFAOYSA-N 278.739 4.832 0 40 CJAB FC(F)(F)c1csc2ccc(Br)cc12 90549898 ATSKROKGIXTRAR-UHFFFAOYSA-N 281.096 4.683 0 40 CJAB Fc1cccc(SCc2cccc(Cl)c2F)c1 95733234 VNQCVZCOLABHDK-UHFFFAOYSA-N 270.731 4.911 0 40 CJAB CCCCCC[C@@H]1O[C@@H]1CCCCCCCC(=O)O 141583087 LJHZTUXMTXHFAK-LSDHHAIUSA-N 270.413 4.540 0 40 CJAB O=C1C[C@H](c2cccc3ccccc23)Oc2ccccc21 148185976 UPZUEXDENBCKAD-LJQANCHMSA-N 274.319 4.546 0 40 CJAB Cc1ccc(C(=O)C[C@H](C)CC(C)(C)C)cc1F 224064612 ODXRUXRORVJBPG-NSHDSACASA-N 250.357 4.779 0 40 CJAB CC[C@@H](NC(=O)c1ccc(C)c(C)c1)c1ccc(C)c(C)c1 224429458 YJNQFINKIPDMMW-LJQANCHMSA-N 295.426 4.801 0 40 CJAB CC(C)C1(NC(=S)Nc2ccccc2Cl)CCCC1 225844205 QXCCUKYEICYSFK-UHFFFAOYSA-N 296.867 4.595 0 40 CJAB CCOc1ccc(Cl)cc1CNc1ccc(C)cc1C 409120955 XIKBLVVXZGMWPS-UHFFFAOYSA-N 289.806 4.968 0 40 CJAB Cc1[nH]c2ccccc2c1CCc1c[nH]c2ccccc12 1719422 ZAIBRDYRIIGHLR-UHFFFAOYSA-N 274.367 4.743 0 40 CJAB CCc1cccc(NC(=O)Nc2cccc(Cl)c2)c1 5477407 YNKCNJOHCFEIRQ-UHFFFAOYSA-N 274.751 4.546 0 40 CJAB CCOc1ccc(CNC2CCCCCC2)cc1Cl 10475306 GDCWBCICHJPANN-UHFFFAOYSA-N 281.827 4.551 0 40 CJAB N[C@H](CCc1ccccc1)c1ccc(Cl)c(Cl)c1 16771589 AAMHAESODPYXOM-OAHLLOKOSA-N 280.198 4.626 0 40 CJAB in-vitro Cc1cccc(O[C@H](C)CNc2ccccc2C(C)C)c1 19738322 AZMSJNXOJGDQQJ-MRXNPFEDSA-N 283.415 4.998 0 40 CJAB C[C@@H](SCc1ccccc1)C(=O)c1c[nH]c2ccccc12 22703558 JTZSBMGOHAAGFV-CYBMUJFWSA-N 295.407 4.673 0 40 CJAB C[C@]12CCC=C1[C@@H]1CC[C@@H]3C[C@H](O)CC[C@@]3(C)[C@H]1CC2 253617541 USFFKSLFSYXDCE-VGAXPNNBSA-N 274.448 4.700 0 40 CJAB Cc1ccc(NC(=O)Nc2nc3ccccc3s2)cc1C 409188127 AXVBYOQCXKUCPI-UHFFFAOYSA-N 297.383 4.557 0 40 CJAB COc1ccc2cc([C@@H]3CCC[C@@]3(C)CC(=O)O)ccc2c1 1602143 BNQFHRQCUFESMM-HKUYNNGSSA-N 298.382 4.597 0 40 CJAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)/C=C/c1ccccc1 3845767 XUHLCFAFTMPEKX-HGRGYVTOSA-N 286.415 4.704 0 40 CJAB Clc1ccc2c(NCc3ccccc3)ccnc2c1 6941166 IMBPMAAMRHSTEU-UHFFFAOYSA-N 268.747 4.500 0 40 CJAB biogenic CC(C)(C)c1ccc(-c2nc3cc(Cl)cnc3o2)cc1 74328609 CWRWCVJIYTZZQF-UHFFFAOYSA-N 286.762 4.841 0 40 CJAB Cc1cc2nc(C34CC5CC(CC(C5)C3)C4)oc2cc1C 226302286 BZFIEKRSXISNBD-UHFFFAOYSA-N 281.399 4.912 0 40 CJAB Cc1ccc(N=c2[nH]c(C(C)(C)C)cs2)cc1Cl 409049488 XCWZZADHBYVTIV-UHFFFAOYSA-N 280.824 4.568 0 40 CJAB COc1ccc([C@H]2CC[C@H](c3ccccc3)C2)cc1 3135488 FYZSROOAWMBLMR-IRXDYDNUSA-N 252.357 4.747 0 40 CJAB CCC[C@H]1CC[C@]2(C)c3[nH]c4ccccc4c3CCCN2C1 4028667 OWJXGLSBEBNLMI-MGPUTAFESA-N 296.458 4.841 0 40 CJAB biogenic C[n+]1c(/C=C/c2ccc(Cl)cc2)sc2ccccc21 6519994 VIYLEZGXRAISOR-DHZHZOJOSA-N 286.807 4.550 0 40 CJAB CC(C)=CCC[C@@H](C)CCNCc1ccc(C)cc1 6560682 UDSKKTFNMHUYKK-MRXNPFEDSA-N 259.437 4.857 0 40 CJAB CCCOc1cccc(CNc2ccc(Cl)cc2)c1 6943136 CSRDQBMXPJCSRB-UHFFFAOYSA-N 275.779 4.741 0 40 CJAB c1ccc2c(c1)CCC[C@@H]2Sc1ncc2ccccn12 58986961 ZTMZFVWDADSNCM-INIZCTEOSA-N 280.396 4.504 0 40 CJAB Cc1ccc2c3c(c4c(c2c1)CCCC4)CCCC3 68568929 MXLCOQKUSGRDIJ-UHFFFAOYSA-N 250.385 4.906 0 40 CJAB Cc1c(Cl)cccc1C(=O)c1ccc(Cl)cc1 95916361 LPZCEZPWNNYQSI-UHFFFAOYSA-N 265.139 4.533 0 40 CJAB CCCCCC[C@H](C)OC(=O)Nc1ccccc1C 3089762 NAISQCRVRJTFDA-AWEZNQCLSA-N 263.381 4.902 0 40 CJAB CC(C)Cc1ccc([C@@H](C)C(=O)Nc2ccccc2F)cc1 4666343 MCDSSAHBQXYKLU-CQSZACIVSA-N 299.389 4.766 0 40 CJAB Fc1cccc(Cl)c1CNC12CC3CC(CC(C3)C1)C2 20001381 WPMBIVQOVXQNBN-UHFFFAOYSA-N 293.813 4.538 0 40 CJAB Cc1ccc(NCc2ccc(Cl)c(Cl)c2)cc1 21500248 JDJMHDMRJKCLIO-UHFFFAOYSA-N 266.171 4.914 0 40 CJAB C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C[C@@H](O)C[C@@H]12 118929289 ROWZULHCENOYAY-TVRUUFEMSA-N 276.464 4.780 0 40 CJAB Cc1ccc([C@H](O)c2ccc3c(c2)Cc2ccccc2-3)cc1 226296333 RMKIOPKZMRLFMP-NRFANRHFSA-N 286.374 4.648 0 40 CJAB Cc1ccc(NC(=O)C2[C@@H]3CCC=CCC[C@@H]23)cc1Cl 382083 CJWFIZGMZALGLI-ZIAGYGMSSA-N 289.806 4.579 0 40 CJAB O=C(CCc1cccc(F)c1)c1ccc(Cl)c(Cl)c1 2517357 FKRXAJVLELVUAY-UHFFFAOYSA-N 297.156 4.948 0 40 CJAB O=C1CC(c2ccccc2)(c2ccccc2)c2ccccc21 4015145 SOXFTCCVYBFENS-UHFFFAOYSA-N 284.358 4.607 0 40 CJAB COc1cc(C)c2c(c1)C=C[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@H]12 6425044 ODMMIYCXIKSEIR-VIPLHTEESA-N 296.410 4.509 0 40 CJAB CC1=CC[C@@H]([C@H]2OC[C@@H]3C[C@@H]2C(C)=C[C@H]3C)[C@H](C)C1 100740781 WBKMHGSGQSVCJQ-WMPKQMSTSA-N 260.421 4.596 0 40 CJAB CCCOc1ccc(NC(=O)C(C)(C)C)c2ccccc12 225785804 LDDNADQJBJVEGE-UHFFFAOYSA-N 285.387 4.613 0 40 CJAB CCOC(OCC)c1ccc2c(Cl)csc2c1 228938088 QKHVIKWSSKRZAI-UHFFFAOYSA-N 270.781 4.626 0 40 CJAB CCCCOc1ccc2c(-c3ccccc3)cc(=O)oc2c1 2132876 XAVPECKRPUEKLS-UHFFFAOYSA-N 294.350 4.639 0 40 CJAB biogenic O=C(Nc1cccc(Oc2ccccc2)c1)C1CCCC1 2658098 BBPTYCFMTLQTRC-UHFFFAOYSA-N 281.355 4.608 0 40 CJAB Cc1ccc(-c2nc(-c3ccc4c(c3)OCO4)cs2)cc1 3326992 IMKODUCNLQRTRS-UHFFFAOYSA-N 295.363 4.514 0 40 CJAB CCSc1ccccc1C(=O)Nc1ccc(Cl)cc1 6439984 GYUROYUUXNLRLA-UHFFFAOYSA-N 291.803 4.704 0 40 CJAB Nc1c(Cl)ccc(F)c1-c1c(O)ccc2ccccc12 169800821 PQIZLBIXRNFGGN-UHFFFAOYSA-N 287.721 4.587 0 40 CJAB CC[C@@H](NC(=O)CCc1ccc(C)c(C)c1)c1ccccc1 223098143 UAAUFMBTCRTNFL-LJQANCHMSA-N 295.426 4.504 0 40 CJAB Cc1cc(-n2cccc2)cc2nc(-c3ccc(F)cc3)oc12 226247641 FIQABRBLEBGPCQ-UHFFFAOYSA-N 292.313 4.733 0 40 CJAB Cc1cc(C)c2c(c1)C(C)(C)[C@@H](c1ccccc1)N2 1009008 SCKOWYHESDCIGY-QGZVFWFLSA-N 251.373 4.748 0 40 CJAB O[C@H]1c2cc(Cl)ccc2-c2c(Cl)cc(Cl)cc21 1693084 RJKUVYVIWKUUHO-ZDUSSCGKSA-N 285.557 4.709 0 40 CJAB Cc1ccc(C)c(CCC(=O)c2ccc(Cl)cc2)c1 2517541 GIEZBHZHQHFROA-UHFFFAOYSA-N 272.775 4.772 0 40 CJAB O=C(O)CCCCCCCCCC[C@@H]1CCCCC1=O 5289889 IJDGKYJLMUZTEW-OAHLLOKOSA-N 282.424 4.731 0 40 CJAB Cc1ccc(C(=O)/C=C/c2ccccc2)cc1Cl 5342624 LOMYBRTZJGBXES-CSKARUKUSA-N 256.732 4.545 0 40 CJAB c1ccc(CC2CCN([C@H]3CCc4ccccc43)CC2)cc1 95463550 QQAVVWASTIWKIJ-NRFANRHFSA-N 291.438 4.629 0 40 CJAB CC(C)c1ccc(C(=O)c2cccc(F)c2Cl)cc1 95917067 SDMFYHIUNSKZOQ-UHFFFAOYSA-N 276.738 4.834 0 40 CJAB CC(C)c1ccccc1NC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2 102483374 HBQJJETYNCPMGA-KKUMJFAQSA-N 271.404 4.575 0 40 CJAB Cc1cc(F)ccc1C(=O)C[C@@H](C)CC(C)(C)C 165337366 DIVIPUBPZASBBX-LLVKDONJSA-N 250.357 4.779 0 40 CJAB O=C(c1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl 196253320 INTUBKVGQABDDW-UHFFFAOYSA-N 292.376 4.546 0 40 CJAB Brc1ccc2sc(-c3ccccc3)nc2c1 134535 IUBZNELRSIALOQ-UHFFFAOYSA-N 290.185 4.726 0 40 CJAB Clc1ccccc1-c1nc(Cl)c(Cl)c(Cl)n1 159388 VWMNHQJPJWDGTH-UHFFFAOYSA-N 293.968 4.757 0 40 CJAB Oc1ccc(Oc2ccc(Oc3ccccc3)cc2)cc1 4661803 YIFPSEWBPDUJRS-UHFFFAOYSA-N 278.307 4.977 0 40 CJAB S=C(c1ccc(-c2ccccc2)cc1)N1CCCCCC1 4815987 IMIDCLPYXBQVGB-UHFFFAOYSA-N 295.451 4.905 0 40 CJAB Cc1cc(NCCCc2ccccc2)nc2c(C)cccc12 8510759 DLQGSDSYZBKBGV-UHFFFAOYSA-N 290.410 4.896 0 40 CJAB Cc1ccc(NC(=S)Nc2ccc(Cl)cc2)c(C)c1 13786483 LKAMMQSNBVAASM-UHFFFAOYSA-N 290.819 4.766 0 40 CJAB c1ccc(CN2CCC[C@H]2c2ccc3[nH]ccc3c2)cc1 72221722 ACSDWCRQLJINMQ-IBGZPJMESA-N 276.383 4.505 0 40 CJAB COc1ccc(-c2nc3c(C)cc(C)cc3s2)cc1 73635619 ZGQWCKUQORIBOY-UHFFFAOYSA-N 269.369 4.589 0 40 CJAB Cc1cccc(C)c1CCC(=O)c1ccc(F)c(Cl)c1 2517604 SUXBVVOLIJJRHR-UHFFFAOYSA-N 290.765 4.911 0 40 CJAB CCN(C(=O)c1ccc(Cl)cc1Cl)c1ccccc1 2743185 FAESAQUGRWPMBQ-UHFFFAOYSA-N 294.181 4.660 0 40 CJAB CCC(CC)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 4702891 TWKMOQLSEMKQRU-UHFFFAOYSA-N 293.716 4.734 0 40 CJAB N=C(N/C(=C/c1ccccc1)c1ccccc1)c1ccccc1 5463536 RMZSOCFGZHZLCI-CAPFRKAQSA-N 298.389 4.800 0 40 CJAB [N-]=[N+]=NCCCCCCCCCCCCC(=O)O 5828492 QGHYXKXWBVOVGJ-UHFFFAOYSA-N 255.362 4.672 0 40 CJAB Cc1cccc(C(C)C)c1NC(=O)C1CCCCC1 5943028 WSNQDVHXRVPESL-UHFFFAOYSA-N 259.393 4.637 0 40 CJAB CCCCCNCc1cccc(OCc2ccccc2)c1 6320603 FKDSVUXFTDKQBB-UHFFFAOYSA-N 283.415 4.545 0 40 CJAB Cc1ccc(F)cc1NC(=O)c1ccc2ccccc2c1 7970815 WJGREKLQCLMSEE-UHFFFAOYSA-N 279.314 4.540 0 40 CJAB c1ccc2c(CSCCc3ccncc3)cccc2c1 17439963 VMNQWTCCPOASJY-UHFFFAOYSA-N 279.408 4.711 0 40 CJAB Clc1cccc(Nc2ccnc3ccccc23)c1 41055541 OMEOWQXYEYRLGK-UHFFFAOYSA-N 254.720 4.632 0 40 CJAB CC(C)c1ccc(CNCc2ccc([C@@H]3C[C@H]3C)o2)cc1 44346460 VGIJMAOXKCAXAB-RDTXWAMCSA-N 283.415 4.816 0 40 CJAB Cc1cc(C)c2nc(-c3ccc(C)c(Cl)c3)[nH]c2c1 70462775 UYCWZMVRVBKQOZ-UHFFFAOYSA-N 270.763 4.809 0 40 CJAB Cc1cc2c([nH]c3ccccc32)c2c1OC(C)(C)CC2 71325824 XADJDCYECAQSSU-UHFFFAOYSA-N 265.356 4.733 0 40 CJAB biogenic,in-vitro Fc1cccc(SCc2ccc(Cl)cc2F)c1 95733254 BQUBZNKJJYHRON-UHFFFAOYSA-N 270.731 4.911 0 40 CJAB c1ccc2oc(-c3ccc4c5c(cccc35)CC4)nc2c1 226295929 AXLZSNRIOUONNP-UHFFFAOYSA-N 271.319 4.747 0 40 CJAB CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C=CCC[C@@H]4[C@H]3CC[C@@]12C 263611511 XEWVMKQLXWMMAH-BIEDPOGDSA-N 284.443 4.930 0 40 CJAB CC[C@H](C)N(C(=O)SCc1ccccc1)[C@@H](C)CC 2008356 PHSUVQBHRAWOQD-KBPBESRZSA-N 279.449 4.939 0 40 CJAB in-vitro CCc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1 3151701 OBNVETMCBRREQW-UHFFFAOYSA-N 275.351 4.655 0 40 CJAB Cc1ccc2c(c1C)CC[C@H]1[C@H]2CC[C@H]2C[C@@H](O)CC[C@@]21C 3846870 NTZXWJQGLARESK-NHUSPQTBSA-N 298.470 4.911 0 40 CJAB C[C@@H]1CC[C@H]2[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@@]21C 4721756 SVEOBRKOIXNDIJ-ZGFXHQAVSA-N 270.416 4.884 0 40 CJAB Cc1ccccc1C(O)(c1ccccc1)c1ccccc1C 4748131 KXGJHQLSMMKIIA-UHFFFAOYSA-N 288.390 4.588 0 40 CJAB O=C(O)CCCCCCCCCC[C@H]1CCCCC1=O 5289895 IJDGKYJLMUZTEW-HNNXBMFYSA-N 282.424 4.731 0 40 CJAB CC[C@H](C)c1ccc(NC(=O)Nc2ccccc2F)cc1 9503495 FNHVUMJSFCTZII-LBPRGKRZSA-N 286.350 4.983 0 40 CJAB Clc1cccc2sc(NCc3ccccc3)nc12 26422490 OHZCOXMVVZSGOF-UHFFFAOYSA-N 274.776 4.562 0 40 CJAB Clc1cnc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1 74328602 BSUMRTZPIHXMDW-UHFFFAOYSA-N 299.544 4.850 0 40 CJAB CC(=O)c1cc2c(cc1F)C(C)(C)C(C)(C)C2(C)C 96171776 UHKLRZJDVCVGJB-UHFFFAOYSA-N 262.368 4.623 0 40 CJAB Cc1ccc(-c2csc(Nc3ccc(O)cc3)n2)c(C)c1 184139 ACVMLAFTDHONTH-UHFFFAOYSA-N 296.395 4.876 0 40 CJAB Cc1cc(C)cc(NC(=O)Cc2coc3cc(C)ccc23)c1 3524968 QZWSYSKWZFSFOC-UHFFFAOYSA-N 293.366 4.539 0 40 CJAB Cc1ccc(C)c(NC(=O)c2ccccc2C(F)(F)F)c1 7608202 UCZJWRDJXKOFDI-UHFFFAOYSA-N 293.288 4.575 0 40 CJAB COc1ccc2nc(/C=C/c3ccc(F)cc3)sc2c1 8322205 PQSUNCRBBFFGIC-RUDMXATFSA-N 285.343 4.614 0 40 CJAB Cc1ccc(NC(=O)CCc2ccc(C(C)C)cc2)c(C)c1 10434105 ZOMHLFJKLYZBIE-UHFFFAOYSA-N 295.426 4.998 0 40 CJAB O=C1C[C@@H](c2ccccc2)Oc2ccc3ccccc3c21 71404836 XTWSWGKXWMYSLP-SFHVURJKSA-N 274.319 4.546 0 40 CJAB in-vitro O=C(C[C@H]1C[C@H]2CC[C@H]1C2)Nc1ccc(Cl)c(Cl)c1 102046173 XPQDIEMRCGEFIR-GARJFASQSA-N 298.213 4.758 0 40 CJAB c1ccc(COc2ccccc2OCc2ccccc2)cc1 1055884 NGAVLQZEBCIHII-UHFFFAOYSA-N 290.362 4.845 0 40 CJAB Cc1ccc(-c2nnc(-c3cccc4ccccc34)o2)cc1 1581023 ISTKKLXTQRJPRV-UHFFFAOYSA-N 286.334 4.865 0 40 CJAB O=C1OC(=C2c3ccccc3-c3ccccc32)c2ccccc21 1727395 ITYRWIARDVUBIJ-UHFFFAOYSA-N 296.325 4.754 0 40 CJAB FC(F)(F)Oc1ccc(-n2cc3ccsc3c2)cc1 3041584 KOZAVPGKHDNASL-UHFFFAOYSA-N 283.274 4.591 0 40 CJAB COc1ccc2sc(Nc3cccc(C)c3C)nc2c1 5087654 OPRGLXSUIUZFGA-UHFFFAOYSA-N 284.384 4.665 0 40 CJAB CCc1ccc(SCCC(=O)c2ccccc2)s1 5717337 PTEWJYWHPSROOS-UHFFFAOYSA-N 276.426 4.676 0 40 CJAB S=c1[nH]nc(-c2ccc(Cl)cc2)c2ccccc12 6243856 OXZOFXHUPJWMLY-UHFFFAOYSA-N 272.760 4.613 0 40 CJAB Cc1cccc(-c2n[nH]c(=S)n2[C@@H]2CCCC[C@H]2C)c1 6812581 LPNCAQYNYHSUOT-TZMCWYRMSA-N 287.432 4.667 0 40 CJAB Cc1ccc(C)c(NC(=S)Nc2cc(F)ccc2C)c1 6965437 ZBJZLIMWNFAHLC-UHFFFAOYSA-N 288.391 4.560 0 40 CJAB CC(C)Sc1ccccc1C(=O)Nc1cccc(F)c1 8041431 NDIBHRWPKQEIGT-UHFFFAOYSA-N 289.375 4.579 0 40 CJAB Cc1cc(-c2csc(-c3ccc(O)cc3)n2)c(C)s1 8297689 PHJAEBUIMJPHJV-UHFFFAOYSA-N 287.409 4.861 0 40 CJAB Cc1c(Cl)cccc1NCc1ccc2c(c1)C[C@H](C)O2 10299539 JIAPNXHMYXYSNY-NSHDSACASA-N 287.790 4.584 0 40 CJAB Cc1cc(C)c2oc(Cc3ccc(Cl)cc3)nc2c1 73638722 RZZGHBNRHHMJST-UHFFFAOYSA-N 271.747 4.689 0 40 CJAB CCC(C)(C)C(=O)c1ccc(-c2ccccc2)cc1 110171401 LULFDUUNTFKWHP-UHFFFAOYSA-N 252.357 4.973 0 40 CJAB CCC[C@H](C)C(=O)c1ccc(Br)c(Cl)c1 233326539 KZFJMPJFORYSLT-QMMMGPOBSA-N 289.600 4.721 0 40 CJAB COc1ccc(Cc2ccc3c(C)cc(Cl)nc3c2)cc1 1701632 HISSURMLFGLKBR-UHFFFAOYSA-N 297.785 4.796 0 40 CJAB Cc1cc(C)c(NC(=O)/C=C/c2ccc(Cl)cc2)c(C)c1 1934971 GSAPBEOOZDOZOK-RMKNXTFCSA-N 299.801 4.917 0 40 CJAB CSc1cc(/C=C\c2ccccc2)ccc1NC(C)=O 4984629 DYCNZYCOORIBSJ-HJWRWDBZSA-N 283.396 4.537 0 40 CJAB CC(C)N[C@H]1C[C@H]2CCCC[C@@H]2C[C@@H]1c1ccccc1 5432322 JYHJKXHYDLGXFP-MKXGPGLRSA-N 271.448 4.737 0 40 CJAB CC1=Nc2ccc(Cl)cc2-c2[nH]c3ccccc3c2N1 5903548 XROKDKBVZVPCNQ-UHFFFAOYSA-N 281.746 4.964 0 40 CJAB Cc1ccc(CC(=O)Nc2ccc3ccccc3c2)cc1C 7654024 BDOZCCFYAMAFNZ-UHFFFAOYSA-N 289.378 4.638 0 40 CJAB CCc1ccccc1NC(=O)N[C@H](CC)c1ccc(C)cc1 13331765 HXRZWVIPOUTNOB-QGZVFWFLSA-N 296.414 4.830 0 40 CJAB CCCOc1ccccc1CNc1ccc(C)cc1C 32117750 FFVYCZJTEAUMFD-UHFFFAOYSA-N 269.388 4.704 0 40 CJAB Cc1cc(C)c2nc(-c3ccccc3F)sc2c1 73635552 GLXVAMICIAKDPK-UHFFFAOYSA-N 257.333 4.719 0 40 CJAB Cc1ccc(Cl)cc1C(=O)c1cccc(F)c1Cl 95916572 KCCBGLJTKBBCEW-UHFFFAOYSA-N 283.129 4.672 0 40 CJAB CCCC(CCC)C(=O)c1ccccc1OC(C)C 229257913 YNCZCCSHYMCUFN-UHFFFAOYSA-N 262.393 4.873 0 40 CJAB CCCCN(Cc1ccc(F)cc1)c1ccccc1 408731577 NSWHJVJALHPCAE-UHFFFAOYSA-N 257.352 4.632 0 40 CJAB Cc1[nH]c2ccccc2c1[C@@H](C)C[C@H](O)c1ccccc1 1722227 KERUOBDXFXLPLL-UGSOOPFHSA-N 279.383 4.704 0 40 CJAB CC[C@@H](c1ccc2cc(F)ccc2c1)C(C)(C)C(=O)O 2046301 OWWYPRDPEKMCLV-HNNXBMFYSA-N 274.335 4.583 0 40 CJAB C[C@H](N[C@H](C)c1ccccc1)C1C2CC3CC(C2)CC1C3 5234596 FGSYYGBILMOKEY-XXJYEASJSA-N 283.459 4.798 0 40 CJAB C[C@H]1CC(c2ccccc2)=Nc2ccccc2S1 5675812 NBRFYVLJPCZJNZ-LBPRGKRZSA-N 253.370 4.692 0 40 CJAB CCCCOc1ccccc1C(=O)Nc1ccc(C)c(C)c1 14031972 LUBJMKUDDSLDMN-UHFFFAOYSA-N 297.398 4.735 0 40 CJAB c1ccc2c(c1)nc(-c1ccsc1)n2Cc1ccsc1 15922104 MBNZCZCXFXXUDZ-UHFFFAOYSA-N 296.420 4.875 0 40 CJAB O=C(C[C@@H]1C=CCC1)Nc1ccc2c(c1)-c1ccccc1C2 27760177 CAVPUGSUDZTTIH-CQSZACIVSA-N 289.378 4.553 0 40 CJAB C/C=C/C=C/C(=O)Nc1ccc(Nc2ccccc2)cc1 32904327 HVUFFGUMRZFYQW-XPQLPGEHSA-N 278.355 4.501 0 40 CJAB Fc1ccc(C(F)(F)F)cc1Nc1nc2ccccc2o1 39333776 JNCZLUKLHGGFDR-UHFFFAOYSA-N 296.223 4.729 0 40 CJAB Cc1ccc([C@@H](C)NC(=O)Nc2cccc(C(C)C)c2)o1 57996511 XFFLNVQVNPCEDK-CYBMUJFWSA-N 286.375 4.594 0 40 CJAB Cc1ccc([C@@H](C)N(C)c2ncnc3sccc23)c(C)c1 58142543 GYDFWVNBQZKJDW-CYBMUJFWSA-N 297.427 4.506 0 40 CJAB Cn1cc(SCc2ccc(F)cc2)c2ccccc21 425855 SGYNBIIIBATGHX-UHFFFAOYSA-N 271.360 4.610 0 40 CJAB Clc1ccc(CSCCc2ccncc2)cc1Cl 1768338 HCAWEHHJTCEEPF-UHFFFAOYSA-N 298.238 4.864 0 40 CJAB in-vitro Cc1ccc(C)c(NC(=O)C2(c3ccccc3)CCCC2)c1 2512697 ZGPGGAWISYMNAA-UHFFFAOYSA-N 293.410 4.754 0 40 CJAB Cc1cc(C)cc(CCC(=O)c2ccc(Cl)cc2)c1 2517697 OVCYONKMUSSWNF-UHFFFAOYSA-N 272.775 4.772 0 40 CJAB CCc1ccc(NC(=S)Nc2ccc(CC)cc2)cc1 5375202 MYMPXETYPXXBNC-UHFFFAOYSA-N 284.428 4.620 0 40 CJAB Cc1ccc(NC(=O)Cc2coc3c(C)c(C)ccc23)cc1 6809881 ZLEJNEMTPWVFPO-UHFFFAOYSA-N 293.366 4.539 0 40 CJAB Nc1nc(-c2c(-c3ccccc3)[nH]c3ccccc23)cs1 7762994 LVCMZJFKEMPDDJ-UHFFFAOYSA-N 291.379 4.541 0 40 CJAB Cc1ccc(-c2csc(/C=C/c3c(C)noc3C)n2)cc1 7974474 QZPMNOXPKNYLFB-CMDGGOBGSA-N 296.395 4.894 0 40 CJAB CC(C)c1ccc(NC(=O)CCc2ccccc2F)cc1 19162778 HAJGJGWCBVYVAQ-UHFFFAOYSA-N 285.362 4.520 0 40 CJAB Clc1ccc(-c2cn3cc(Cl)ccc3n2)c(Cl)c1 41107447 JXUWUOIQTVNXPV-UHFFFAOYSA-N 297.572 4.962 0 40 CJAB CC(C)(C)CC(C)(C)NC(=O)Cc1ccc2ccccc2c1 69742405 YFMCPPKVICMEHQ-UHFFFAOYSA-N 297.442 4.713 0 40 CJAB C[C@H](C(=O)Nc1ccc(Cl)c(Cl)c1)c1ccccc1 95470989 XYDNEAMYTZYMNU-JTQLQIEISA-N 294.181 4.736 0 40 CJAB CC(C)CCOc1c(Cl)cccc1C(=O)C(F)(F)F 95740030 JZVACCQDWZRQTA-UHFFFAOYSA-N 294.700 4.510 0 40 CJAB CCCCn1c(C)c(C=O)c2cc(O[C@H](C)CC)ccc21 223754952 ZVCZAFSBVDZHOC-CYBMUJFWSA-N 287.403 4.740 0 40 CJAB CC(C)Oc1ccccc1-c1nc2ccccc2s1 409190672 PFWUJLCZCONSBK-UHFFFAOYSA-N 269.369 4.751 0 40 CJAB COc1ccc(C(=O)CCNc2ccc(C(C)C)cc2)cc1 409532 CXYPSUICPLUVLA-UHFFFAOYSA-N 297.398 4.504 0 40 CJAB CCCCOCN(COCCCC)c1ccc(Cl)cc1 1561119 NZTLPBYEPZEMTE-UHFFFAOYSA-N 299.842 4.695 0 40 CJAB CC(C)c1ccc([C@H]2NN=C(c3ccccc3)S2)cc1 2915909 SMSSUOGAYGGUJG-KRWDZBQOSA-N 282.412 4.507 0 40 CJAB N[C@@H](Cc1ccccc1)c1ccc2oc3ccccc3c2c1 5046103 OYDZFEHGCJCNAM-SFHVURJKSA-N 287.362 4.829 0 40 CJAB CCCCCC(=O)C1=C[C@@H]2Cc3ccccc3[C@@H]2C=C1 5645607 RKCPNNJXOWQPTJ-FUHWJXTLSA-N 266.384 4.588 0 40 CJAB Oc1ccc(/C=C/c2nc(-c3ccc(F)cc3)cs2)cc1 12803254 ZANPUXVPKQHVAE-XCVCLJGOSA-N 297.354 4.825 0 40 CJAB Cc1ccc(NC(=O)c2cc3cccc(C)c3o2)cc1C 41306678 UKNLZTACEHDLAD-UHFFFAOYSA-N 279.339 4.610 0 40 CJAB Cc1nc2ccc(-c3cccc4ccccc34)cc2[nH]1 57469796 FBSSVVPDMYCEEP-UHFFFAOYSA-N 258.324 4.692 0 40 CJAB Fc1ccc(CSc2ccc(Cl)cc2)c(F)c1 95733465 CZEJQGAURAQUJW-UHFFFAOYSA-N 270.731 4.911 0 40 CJAB Cc1nn(-c2cccc3ccccc23)c2c1[C@@H]1[C@@H](C2)C1(C)C 100726424 YDYWLFWLAJGWAJ-BEFAXECRSA-N 288.394 4.630 0 40 CJAB C[C@]12CCC[C@@H]1[C@H]1CCc3cc(O)ccc3[C@H]1CC2 105071221 HJKVPZJVBHWFCQ-XMTFNYHQSA-N 256.389 4.638 0 40 CJAB in-vitro Cc1cc(Cl)c2[nH]c(-c3cccc(Cl)c3)nc2c1 216915043 VCPIKJYTTWPHSF-UHFFFAOYSA-N 277.154 4.845 0 40 CJAB Cc1ccc2c(c1C)CC[C@@H]1[C@@H]2CC[C@@H]2C[C@@H](O)CC[C@@]21C 226325829 NTZXWJQGLARESK-FVESOWDASA-N 298.470 4.911 0 40 CJAB Cc1ccc(C)n1-n1c2ccccc2c2ccccc21 1685202 NRZBWBPKGMXQIY-UHFFFAOYSA-N 260.340 4.524 0 40 CJAB c1ccc(CSCSCc2ccccc2)cc1 1711771 LEABJRLNJPJMBP-UHFFFAOYSA-N 260.427 4.811 0 40 CJAB CSc1ccc(C(=O)CCc2ccc(Cl)cc2)cc1 2517277 VFZYSJQBRPRVIA-UHFFFAOYSA-N 290.815 4.877 0 40 CJAB C[C@@H]1CCC[C@@H](OC(=O)Nc2ccc3ccccc3c2)C1 5528057 GHISCKJKUBBUMF-CXAGYDPISA-N 283.371 4.967 0 40 CJAB CCSc1ccccc1C(=O)Nc1ccc(C)c(C)c1 6439979 BSSVHZSWVIIMQM-UHFFFAOYSA-N 285.412 4.668 0 40 CJAB CCCCc1ccc(NC(=O)c2cc(F)ccc2F)cc1 22562961 GHCOBYNSHFYTGZ-UHFFFAOYSA-N 289.325 4.560 0 40 CJAB Cc1ccc2[nH]c3c(c2c1)CCc1c-3[nH]c2ccccc12 36624803 HYENWVQEGOHNKU-UHFFFAOYSA-N 272.351 4.723 0 40 CJAB CC(C)c1ccc(CNCc2ccc([C@@H]3C[C@@H]3C)o2)cc1 44346464 VGIJMAOXKCAXAB-KBXCAEBGSA-N 283.415 4.816 0 40 CJAB CC(C)CCSc1cccc(C(=O)C(F)(F)F)c1 95731666 XKQBUXMRSZYURK-UHFFFAOYSA-N 276.323 4.570 0 40 CJAB CCCC(=O)c1cn(Cc2ccc(F)cc2)c2ccccc12 107650101 RIMLOJUJLHVGDI-UHFFFAOYSA-N 295.357 4.812 0 40 CJAB CC(C)CC(=O)c1ccc(-c2ccccc2)c(F)c1 575242854 PHGVYKQPZOAWTJ-UHFFFAOYSA-N 256.320 4.722 0 40 CJAB Clc1ccc(Cl)c(N2Cc3ccccc3C2)c1 559673 IPTHXXVXBJDEPU-UHFFFAOYSA-N 264.155 4.514 0 40 CJAB Oc1nc(-c2ccccc2)sc1-c1ccc(Cl)cc1 1866020 MLLNMDGMNAKEHN-UHFFFAOYSA-N 287.771 4.836 0 40 CJAB CCOC(=O)/C=C(/C)[C@@H](F)CC[C@@H](C)CCC=C(C)C 5574219 OTKIGOQOBINIIB-USPZYKGHSA-N 284.415 4.997 0 40 CJAB Fc1cc(NCc2ccc3[nH]ccc3c2)ccc1Cl 15424267 DQGSRXKRIXTYIE-UHFFFAOYSA-N 274.726 4.573 0 40 CJAB CCCCN(C(=O)Nc1ccc(F)cc1)c1ccccc1 19691464 ZKROKLDSZIMBED-UHFFFAOYSA-N 286.350 4.664 0 40 CJAB COc1ccc(C(=O)C[C@H](C)CC(C)(C)C)cc1C 37289042 CHGMIHVBWILKPL-LBPRGKRZSA-N 262.393 4.649 0 40 CJAB CC[C@H](c1ccccc1)c1nc(-c2ccc(Cl)cc2)n[nH]1 642882552 KZZLDGYLOAQVAX-OAHLLOKOSA-N 297.789 4.667 0 40 CJAB CCCc1c(C)nc2c(Br)cccc2c1Cl 84502 DPKWYUMSUIDWKH-UHFFFAOYSA-N 298.611 4.912 0 40 CJAB CSc1cc2ccccc2nc1-c1ccccc1 1382744 OOCBUTBTEKLFHF-UHFFFAOYSA-N 251.354 4.624 0 40 CJAB CC(=O)Oc1ccc(C2CCCCC2)cc1C(C)(C)C 5378910 POIXXMLNBCLKIY-UHFFFAOYSA-N 274.404 4.957 0 40 CJAB Cc1ccc(NC(=O)CCc2ccc(Cl)cc2)cc1C 10404233 PIHBEVFCHDNWME-UHFFFAOYSA-N 287.790 4.528 0 40 CJAB CCc1ccc(NC(=O)Nc2c(C)cccc2C)cc1 44844761 JRQSJRCRBUJWTN-UHFFFAOYSA-N 268.360 4.510 0 40 CJAB Cc1ccc(-c2nc(Nc3ncccc3C)sc2C)cc1 67321991 HQBUHWUTTSAZPF-UHFFFAOYSA-N 295.411 4.874 0 40 CJAB CC1=CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CC[C@@H]2C1 118923991 QAIMFJMXMJSLSI-WDCLZLQXSA-N 288.475 4.946 0 40 CJAB CC1(C)C=Cc2cc(OCCCC(F)(F)F)ccc2O1 137194522 IAELHYITLRGWSB-UHFFFAOYSA-N 286.293 4.592 0 40 CJAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@@](C)(=O)c1ccccc1 245242116 ZNQDMJRMEZAERY-WVSUBDOOSA-N 294.375 4.697 0 40 CJAB CCN(CC)CCOc1ccccc1[C@@H](C)c1ccccc1 1700057 FDILMWZBXODOPE-KRWDZBQOSA-N 297.442 4.559 0 40 CJAB Cc1cc(C)cc(C(=O)CCc2ccc(C)c(C)c2)c1 2517653 AXWVCMCYTDTOBX-UHFFFAOYSA-N 266.384 4.736 0 40 CJAB COc1ccccc1CNC12CC3C[C@](C)(C1)C[C@@](C)(C3)C2 6588189 GCQMRUPYEMRUMZ-LGMBCPCJSA-N 299.458 4.534 0 40 CJAB Fc1ccc(/C=C/c2nc3cc(Cl)ccc3o2)cc1F 8321225 OGMMQJSRZWRJPW-QHHAFSJGSA-N 291.684 4.930 0 40 CJAB Cc1ccc(NC(=S)Nc2ccc(F)cc2Cl)cc1 9130897 JGWMUFPQWSJTKY-UHFFFAOYSA-N 294.782 4.596 0 40 CJAB Cc1ccc(C(c2ccc(C)o2)c2cccs2)o1 12462498 IZHXVZSPURFJEH-UHFFFAOYSA-N 258.342 4.731 0 40 CJAB O[C@H](c1ccccc1Cl)c1cccc2ccccc12 17379645 QAXUTJPIKLANIJ-KRWDZBQOSA-N 268.743 4.575 0 40 CJAB c1ccc(-c2cnn(-c3ccccc3)c2-c2cccnc2)cc1 26897010 IFSYJOSDBXHCHJ-UHFFFAOYSA-N 297.361 4.601 0 40 CJAB Fc1ccccc1CSc1nc(-c2ccccc2)c[nH]1 27659427 FKWYBUQCBUNARB-UHFFFAOYSA-N 284.359 4.508 0 40 CJAB C[C@H]1C[C@@H](C)Cc2[nH]c3c(Br)cccc3c21 83728968 DTNMHGZLRVVLFG-BDAKNGLRSA-N 278.193 4.616 0 40 CJAB Cc1cccc(C=O)c1OCc1ccc(Cl)cc1Cl 95095117 PRXKTUJPHSWABW-UHFFFAOYSA-N 295.165 4.693 0 40 CJAB CCCC[C@H](CC)C(=O)c1ccc(SC)cc1 575358556 DMDRDNJFLUTBPW-LBPRGKRZSA-N 250.407 4.808 0 40 CJAB CCCCCC(=O)OCC/C(C)=C/CCC(C)C 2504528 WWMFYORPEAOOMO-XNTDXEJSSA-N 254.414 4.883 0 40 CJAB O=C(CCc1cccc(Cl)c1)c1ccc(F)cc1Cl 2517248 QHEKYBBYHHUNLL-UHFFFAOYSA-N 297.156 4.948 0 40 CJAB Cc1cccc(NC(=S)N[C@H](C)c2ccc(C)cc2C)c1 6967553 XSALJWYAOVUWFR-OAHLLOKOSA-N 298.455 4.659 0 40 CJAB Cc1ccc(C(=O)N[C@@H](c2ccc(Cl)cc2)C2CC2)cc1 12935987 IRRAHPKZXSCSFW-QGZVFWFLSA-N 299.801 4.530 0 40 CJAB CC1(C)CCCC(C)(C)N1C(=O)Nc1cccc(Cl)c1 16578072 NSERADXFIXHREY-UHFFFAOYSA-N 294.826 4.915 0 40 CJAB C[C@@H](N[C@H](C)c1cccc2ccccc12)c1ccccn1 20136860 QUNIFKGONZEGCM-HUUCEWRRSA-N 276.383 4.647 0 40 CJAB CC(C)(C)c1ccc(C(=O)c2cc3ccccc3o2)cc1 20362291 RBYQNVCXLMCBLV-UHFFFAOYSA-N 278.351 4.961 0 40 CJAB c1ccc2cc(-c3ccnc4nc5ccccc5n34)ccc2c1 20635304 JKKTVKUKWZDWGY-UHFFFAOYSA-N 295.345 4.703 0 40 CJAB CCOC(=O)/C=C(C)/C=C\C[C@H](C)CCCC(C)C 34064280 FYQGBXGJFWXIPP-FLHVLUFZSA-N 266.425 4.905 0 40 CJAB O=C(c1cccc(Cl)c1)c1c[nH]c2cc(Cl)ccc12 37367973 SUJURSDHTOJGJL-UHFFFAOYSA-N 290.149 4.706 0 40 CJAB O=NC(=C1C=CN(Cc2ccccc2)C=C1)c1ccccc1 38206909 NBOGMCQNKADQPF-UHFFFAOYSA-N 288.350 4.707 0 40 CJAB Cc1ccc(NC(=O)N[C@H](C)c2cc(C)sc2C)cc1 48314693 JAHGPSGVOOXUCO-GFCCVEGCSA-N 288.416 4.556 0 40 CJAB O=C(c1ccc(F)c2ccccc12)C1CCCCC1 70372591 FCMMGSCOCUXLHY-UHFFFAOYSA-N 256.320 4.742 0 40 CJAB Nc1cccc(Oc2ccc(-c3ccccc3)cc2)c1 89064967 YJQRLTCXYNGNSE-UHFFFAOYSA-N 261.324 4.728 0 40 CJAB Cc1cccc(C=O)c1OCc1ccc(Cl)c(Cl)c1 95095130 SVQGENAGXUSNNR-UHFFFAOYSA-N 295.165 4.693 0 40 CJAB O=C(c1ccc(-c2ccccc2)cc1)c1ccc(F)c(F)c1 95916023 CKZBEDJNXONRSH-UHFFFAOYSA-N 294.300 4.863 0 40 CJAB Cc1cccc(C(=O)c2ccc(Cl)cc2Cl)c1C 95916790 PBUDQEJCZUPFHZ-UHFFFAOYSA-N 279.166 4.841 0 40 CJAB CC1(C)OC(C)(C)c2cc(-c3ccccc3C=O)ccc21 96171658 QAGCKTKOIJWOET-UHFFFAOYSA-N 280.367 4.667 0 40 CJAB COc1ccc([C@@H]2COc3ccc(C(C)(C)C)cc3N2)cc1 96531374 OOWBRTXMJNAIGC-KRWDZBQOSA-N 297.398 4.538 0 40 CJAB Clc1cc2c(cc1Cl)[C@H]1[C@H]3c4ccccc4[C@H]2[C@H]31 104253667 BFFUYBXAXNGKRS-LVQVYYBASA-N 273.162 4.950 0 40 CJAB CCCC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 107839566 MJKRNVPNLSZMQY-UHFFFAOYSA-N 284.199 4.707 0 40 CJAB Cc1cc(NC(=O)C2(C)CCCC2)cc(C)c1OC(C)C 225598224 ADUIPFMDYWTYCX-UHFFFAOYSA-N 289.419 4.609 0 40 CJAB CC[C@@H](C(=O)c1ccc(F)cc1Cl)c1ccccc1 575360510 IYICRLMHBNENQZ-CYBMUJFWSA-N 276.738 4.856 0 40 CJAB Cc1cc(Nc2ccccc2)n(-c2cccc(Cl)c2)n1 3239362 PRVLPXAOEPGYCT-UHFFFAOYSA-N 283.762 4.578 0 40 CJAB CC[C@H](C)[C@@H](C(=O)Nc1ccc(C)cc1)c1ccccc1 7651943 DSUGVYFOEXQUFW-MAUKXSAKSA-N 281.399 4.763 0 40 CJAB CC(C)C[C@]1(C)Nc2ccccc2C(=O)N1c1ccccc1 20636651 GGDHUGZIIBHOHW-LJQANCHMSA-N 294.398 4.521 0 40 CJAB CSc1cccc(NC(=O)[C@H]2[C@H](C=C(C)C)C2(C)C)c1 23735852 ZAFMGJQPKNFSOY-LSDHHAIUSA-N 289.444 4.585 0 40 CJAB Clc1ccc(CNc2cccnc2Cl)cc1Cl 36982595 JWOHAHMOTGEMSE-UHFFFAOYSA-N 287.577 4.654 0 40 CJAB Fc1cccc(CSc2cc(F)cc(Cl)c2)c1 95733361 DKLGPNMSMSROIV-UHFFFAOYSA-N 270.731 4.911 0 40 CJAB S=C(NCc1ccccc1)C12CC3C[C@H](CC[C@@H](C3)C1)C2 100480666 TWTBHRYZCVVVNY-XNYRCJLNSA-N 299.483 4.710 0 40 CJAB c1ccc2c(c1)[C@H]1C[C@H]2[C@@]23c4ccccc4[C@@]12[C@@H]1CC[C@@H]3C1 101003357 MATXMGFDIWALFI-VBTYURRXSA-N 284.402 4.890 0 40 CJAB C[C@]12C=CCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2O 118923533 OXGLMFWEZHXHRN-QAZMUZRASA-N 274.448 4.556 0 40 CJAB CC[C@@H](C)N1c2c(C)cc(C=O)cc2[C@@H](C)CC1(C)C 223183885 PIXIUIFBSMMQDC-UONOGXRCSA-N 273.420 4.698 0 40 CJAB CC(C)COc1ccc(NC(=O)C(C)(C)C)c2ccccc12 225785952 WUPPGXLWRKUWDM-UHFFFAOYSA-N 299.414 4.859 0 40 CJAB CCCc1ccc(C(=O)Nc2nc3ccccc3s2)cc1 188376 SLADCRZNUAMOIY-UHFFFAOYSA-N 296.395 4.501 0 40 CJAB CC[C@H](C)c1ccccc1NC(=O)C1CCCCC1 383676 CMAKKNLPXJQFRU-ZDUSSCGKSA-N 259.393 4.719 0 40 CJAB N=C1c2ccccc2CN1c1ccc2c(c1)Cc1ccccc1-2 2645165 BPMPHOLBBNKSDI-UHFFFAOYSA-N 296.373 4.603 0 40 CJAB Cc1cc(C)cc(C(=O)Nc2c(C)cc(C)cc2Cl)c1 3556493 WPNPCGXJLSCVIL-UHFFFAOYSA-N 287.790 4.826 0 40 CJAB CC(C)(C)c1ccc(NC(=O)c2ccc(F)cc2F)cc1 5577692 PRRGKFVUQSDIDH-UHFFFAOYSA-N 289.325 4.515 0 40 CJAB O=C(Nc1ccc(F)cc1)c1cccc2c(Cl)cccc12 9141607 ZSYYQNBKYMMNLL-UHFFFAOYSA-N 299.732 4.885 0 40 CJAB CC(C)(C)c1ccc(CCC(=O)Nc2cccc(F)c2)cc1 10367364 JPXCRVDGGHABSK-UHFFFAOYSA-N 299.389 4.695 0 40 CJAB O=C(/C=C\c1ccccc1)Oc1ccc(Cl)cc1Cl 17173780 VBJDLYUKVYYXDL-TWGQIWQCSA-N 293.149 4.612 0 40 CJAB Cc1ccc(C(=O)c2cc3cc(Cl)ccc3o2)cc1 20362828 PJKTYHLNRDZOGI-UHFFFAOYSA-N 270.715 4.626 0 40 CJAB Cc1cccc(C)c1NC(=O)CCc1ccc(Cl)cc1 24690919 LKOMEMUHHBVKOP-UHFFFAOYSA-N 287.790 4.528 0 40 CJAB Cc1ccc2c(C)c(C(=O)N(C)c3ccccc3)oc2c1C 28402926 XSTLRPUIFXMWJV-UHFFFAOYSA-N 293.366 4.635 0 40 CJAB O=C(Nc1ccccc1Sc1ccccc1)C1CCC1 32882379 UQQUEVFWSLHWNI-UHFFFAOYSA-N 283.396 4.576 0 40 CJAB Cc1ccc(NC(=O)Nc2ccc(F)cc2Cl)cc1C 51354167 KWASIQHSBDCKJI-UHFFFAOYSA-N 292.741 4.740 0 40 CJAB CCCN1CCC[C@@H]1c1ccc(SC(C)(C)C)nc1 72217362 ACJBQVSBFBOVRR-CQSZACIVSA-N 278.465 4.519 0 40 CJAB Cc1cc(SC(C)(C)C)cnc1N1CCCCCC1 72222498 YKPKNJZOFGISJO-UHFFFAOYSA-N 278.465 4.661 0 40 CJAB Cc1ccc([C@@H]2C[C@@H]3c4ccccc4[C@@H]2c2cccc[n+]23)cc1 104133802 OUKQESPWKMGTJT-NNWRFLSQSA-N 298.409 4.505 0 40 CJAB Cc1cccc(CNC(=S)c2ccc(C(C)(C)C)cc2)c1 408574451 QTTWCMDSOBZMQI-UHFFFAOYSA-N 297.467 4.758 0 40 CJAB CC1=CC[C@@H]2C[C@H]1[C@@H](c1ccc(N(C)C)cc1)OC2(C)C 246773 IKRRUIHRPYXQEQ-KBAYOESNSA-N 285.431 4.575 0 40 CJAB biogenic C[C@@]12CCC[C@@H]1[C@@H]1CCc3cc(O)ccc3[C@@H]1CC2 4095854 HJKVPZJVBHWFCQ-MLHJIOFPSA-N 256.389 4.638 0 40 CJAB in-vitro Cc1ccc(-c2nc(CN(C)c3ccccc3)co2)c(C)c1 12537343 NYIJRNHLYQCFEP-UHFFFAOYSA-N 292.382 4.595 0 40 CJAB O=C(Nc1ccccc1Oc1ccccc1)[C@@H]1CC=CCC1 12871334 WECIPLRWJZYBGB-OAHLLOKOSA-N 293.366 4.774 0 40 CJAB Cc1cccc(NC(=S)Nc2cccc(Cl)c2F)c1 16318548 CUFVSFLMXORFSD-UHFFFAOYSA-N 294.782 4.596 0 40 CJAB CC1=CC[C@H]([C@@H]2OC[C@@H]3C[C@@H]2C(C)=C[C@@H]3C)[C@@H](C)C1 105363636 WBKMHGSGQSVCJQ-OIWMFPSISA-N 260.421 4.596 0 40 CJAB CCCOc1ccc(NC(=O)C2(C)CCCC2)cc1Cl 225598664 ODSJUDGDMMMTBW-UHFFFAOYSA-N 295.810 4.648 0 40 CJAB COc1ccccc1Nc1cc(C)nc2cc(Cl)ccc12 120837 IUTXVMSSNQXUAM-UHFFFAOYSA-N 298.773 4.949 0 40 CJAB Cc1ccc(-c2nc(-c3ccc(Cl)cc3)no2)cc1C 199807 XPBIUSVOYIWWFZ-UHFFFAOYSA-N 284.746 4.674 0 40 CJAB Cc1ccc(C(=O)N[C@H](C)c2ccc(CC(C)C)cc2)cc1 3336704 FIFYBJSHHVVDAH-MRXNPFEDSA-N 295.426 4.685 0 40 CJAB OC1=C2C=Nc3ccccc3N=C2C[C@H](c2cccs2)C1 4413862 ORZFLYMULZTBHX-NSHDSACASA-N 294.379 4.926 0 40 CJAB Cc1ccc(O[C@H](C)C(=O)Nc2ccc(C(C)C)cc2)cc1 6204895 MLHCSKWJFNUQJF-OAHLLOKOSA-N 297.398 4.524 0 40 CJAB Cc1ccc(Cl)c2sc(NCc3ccccc3)nc12 11919975 IUUHAXNPMMUPBF-UHFFFAOYSA-N 288.803 4.870 0 40 CJAB CC(c1ccccc1)(c1ccccc1)C(F)(F)F 66323184 BZLSCVAPEFKLSB-UHFFFAOYSA-N 250.263 4.555 0 40 CJAB O=C(SC(F)(F)F)c1ccc(-c2ccccc2)cc1 1942116953 IWAUFDGEGMXCJB-UHFFFAOYSA-N 282.286 4.747 0 40 CJAB Clc1ccc(Cl)c(Nc2ncnc3ccccc23)c1 76900 OKBNEWZCMSFNKN-UHFFFAOYSA-N 290.153 4.680 0 40 CJAB CC(C)(C)N=[S@@]1O[C@@H](c2ccccc2)c2ccccc21 4668719 KSUIQPJKEZAEGY-JXFKEZNVSA-N 285.412 4.681 0 40 CJAB CC(C)c1cc2ccc1CCc1ccc(cc1)CC2 8384585 XPLHGLBSKQCTIB-UHFFFAOYSA-N 250.385 4.694 0 40 CJAB CCc1cccc(NC(=S)Nc2cc(F)ccc2C)c1 18919239 SMMOOVWYHYGKAA-UHFFFAOYSA-N 288.391 4.505 0 40 CJAB CC(C)c1ccc(NC(=O)c2cc3ccccc3[nH]2)cc1 20900637 TVHBJNMPMUFRGE-UHFFFAOYSA-N 278.355 4.544 0 40 CJAB CC[C@H]1CCCCN1C(=O)Nc1ccccc1C(C)C 40097340 ZAGTUQKDGICCRE-AWEZNQCLSA-N 274.408 4.606 0 40 CJAB Cc1cc(F)cc(C(=O)c2cc(Cl)cc(Cl)c2)c1 43210191 ZZRORGMMYBFLDK-UHFFFAOYSA-N 283.129 4.672 0 40 CJAB CCCCC[C@H](CCC)COC(=O)c1ccc(OC)cc1 1656203 YOEVVXCTMOXADS-HNNXBMFYSA-N 292.419 4.849 0 40 CJAB N[C@H](Cc1ccccc1)c1ccc2oc3ccccc3c2c1 6580777 OYDZFEHGCJCNAM-GOSISDBHSA-N 287.362 4.829 0 40 CJAB Clc1cc(Cl)c2ncc(Cl)c(Cl)c2c1 41702485 FNBPXWGIMSSKLQ-UHFFFAOYSA-N 266.942 4.848 0 40 CJAB Cc1cc(C)c2nc(-c3ccc(F)cc3)sc2c1 73635582 VWOIZJZWOPWAPI-UHFFFAOYSA-N 257.333 4.719 0 40 CJAB Cc1ccc2nc(-c3cc(Cl)ccc3Cl)[nH]c2c1 73639899 JNSYHEGLORHDCV-UHFFFAOYSA-N 277.154 4.845 0 40 CJAB CN1CCC(=C2c3ccccc3C=Cc3sccc32)CC1 77286775 HRIKDQASFPAXJS-UHFFFAOYSA-N 293.435 4.759 0 40 CJAB in-vitro Clc1ccccc1-c1cc(-c2cccs2)no1 216666695 RTJWUGJHWILQNU-UHFFFAOYSA-N 261.733 4.724 0 40 CJAB CCC[C@H](C)C(=O)c1cccc(OCc2ccccc2)c1 233327069 IGZVXCMQRLMEKN-HNNXBMFYSA-N 282.383 4.885 0 40 CJAB CC(C)CC(=O)c1ccc(SC(F)(F)F)cc1 575242830 KHTWBUFYSWAIGO-UHFFFAOYSA-N 262.296 4.527 0 40 CJAB CCCCC[C@@H](CCC)COC(=O)Cc1ccccc1 2048601 NATGEAFXRARVKT-QGZVFWFLSA-N 276.420 4.769 0 40 CJAB CCOc1ccccc1Nc1nc2cc(Cl)ccc2o1 3273136 FATVJJOJMUHUOB-UHFFFAOYSA-N 288.734 4.624 0 40 CJAB CC[C@@H](C)c1ccccc1NC(=O)[C@@H](C)Oc1ccccc1 4666320 ZUBRCROIEYWGMF-HUUCEWRRSA-N 297.398 4.606 0 40 CJAB c1ccc(C[C@H](NC2CCCCC2)c2ccccc2)cc1 6580601 ZGJIFRNFPMHBEU-FQEVSTJZSA-N 279.427 4.893 0 40 CJAB C[C@H](NCc1ccc(-c2ccccc2F)o1)c1ccccc1 7524295 LWUVEORNVSNWLM-AWEZNQCLSA-N 295.357 4.937 0 40 CJAB C(=C\c1ccc(/C=C/c2ccccc2)nn1)\c1ccccc1 13154287 SVMPTVFQQGUGLV-HEEUSZRZSA-N 284.362 4.817 0 40 CJAB CCO[P@@](C)(=O)Cc1csc2ccc(Cl)cc12 36377907 OLSKMXKIKUHUNW-MRXNPFEDSA-N 288.736 4.999 0 40 CJAB Fc1cc(F)cc(CSc2cccc(Cl)c2)c1 95733516 ZYFYNNHOJSOBEN-UHFFFAOYSA-N 270.731 4.911 0 40 CJAB Cc1cc(Br)c(OCc2ccccc2)cc1C 307667244 GYDSZIPQGGJINU-UHFFFAOYSA-N 291.188 4.645 0 40 CJAB CC(C)c1ccc(/C=C2/C(=O)Nc3ccc(Cl)cc32)cc1 213484 DJQFHVCAXNPFOG-CXUHLZMHSA-N 297.785 4.956 0 40 CJAB CC(C)c1nc2ccccc2n1[C@H](C)c1ccccc1 1473056 NIYVKKDNIHTOBC-CQSZACIVSA-N 264.372 4.769 0 40 CJAB O=C1C2CCC(CC2)[C@H]1C(c1ccccc1)c1ccccc1 1574025 AGQNIGYHTAPVQA-QLOJAFMTSA-N 290.406 4.824 0 40 CJAB Cc1cc(-c2ccccc2)cc(C)[n+]1CCc1ccccc1 1685136 RALPSTODWNLQBW-UHFFFAOYSA-N 288.414 4.501 0 40 CJAB O=C1[C@H]2CCC[C@@H]1C(c1ccccc1)=C[C@H]2c1ccccc1 1707506 ZONFECJLZRPDKO-OTWHNJEPSA-N 288.390 4.853 0 40 CJAB Cc1ccccc1NC(=O)C1CCC(C(C)(C)C)CC1 6339540 QFLDBBWPLPMHCE-UHFFFAOYSA-N 273.420 4.786 0 40 CJAB CCCCOc1ccccc1C(=O)Nc1ccc(C)cc1C 14031974 OJRRXLQMPVBOEV-UHFFFAOYSA-N 297.398 4.735 0 40 CJAB O=C(/C=C\c1ccccc1)Nc1ccc(Cl)c(Cl)c1 17021674 UGXSTPSWPSDZTR-TWGQIWQCSA-N 292.165 4.645 0 40 CJAB CCCCc1ccc(NC(=O)c2cc(F)cc(F)c2)cc1 28210542 ZXNSELFICKVBQG-UHFFFAOYSA-N 289.325 4.560 0 40 CJAB CSc1ccc(NC(=O)Nc2cccc(F)c2C)cc1 51354569 DFUCXEPESUSTKN-UHFFFAOYSA-N 290.363 4.500 0 40 CJAB c1c[c-](CC[c-]2ccc3c2CCCC3)c2c1CCCC2 59864792 HYXCZANUVSXEDN-UHFFFAOYSA-N 264.412 4.667 0 40 CJAB Clc1cccc(Cl)c1-c1nc2ccccc2o1 102159048 MGEISDILQNFVEX-UHFFFAOYSA-N 264.111 4.802 0 40 CJAB Brc1ccc2oc(-c3ccccc3)cc2c1 113918322 SFOIOHYHETTZGZ-UHFFFAOYSA-N 273.129 4.862 0 40 CJAB Fc1ccccc1CSc1ccc(Br)cc1 409176143 ILQXEJWGXSNYPJ-UHFFFAOYSA-N 297.192 4.881 0 40 CJAB Cc1ccc(SC(=O)c2cc(Cl)cnc2Cl)cc1 166680 YNFRFBZLYSIVLV-UHFFFAOYSA-N 298.194 4.629 0 40 CJAB CC(C)(O)c1cc(Cl)ccc1Sc1ccccc1 1559261 HUIPRQYBALYTRC-UHFFFAOYSA-N 278.804 4.719 0 40 CJAB Cc1nc(-c2ccc(Cl)c(Cl)c2)c(C)s1 6200822 ZREGFHXXKGSKEM-UHFFFAOYSA-N 258.173 4.734 0 40 CJAB O=C1/C(=C/c2cccc(Cl)c2)Sc2ccccc21 6496330 QNOXZGPWDVONSF-ZROIWOOFSA-N 272.756 4.670 0 40 CJAB CCCCC(=O)N[C@@H](c1ccccc1)c1ccc(C)c(C)c1 12775027 LFHNKRHYWRKZOZ-FQEVSTJZSA-N 295.426 4.699 0 40 CJAB Cc1ccc(O[C@H](C)CNc2ccc(C)c(Cl)c2)cc1 19737940 FWUJFHOZYPAHDL-CQSZACIVSA-N 289.806 4.836 0 40 CJAB C[C@H](Nc1nc2ccccc2o1)c1cc2ccccc2o1 29386999 OECHFHHVGISZEQ-NSHDSACASA-N 278.311 4.747 0 40 CJAB Cc1cccc(C(=O)N(C)[C@H](C)c2cc3ccccc3o2)c1 32753930 RUUZGKSPEYHBAY-CQSZACIVSA-N 293.366 4.574 0 40 CJAB CC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)Nc1ccc(F)cc1)C2 35193781 CKTLAWUACUNFFS-FABXCBLPSA-N 291.366 4.589 0 40 CJAB CC[C@H](C)c1cc(Cl)ccc1OCC[C@@H]1CCCNC1 42771094 QDFBVCVYNMYNDY-KBPBESRZSA-N 295.854 4.622 0 40 CJAB CCCCN1CCCC[C@@H]1c1cccnc1N[C@H](C)CC 108368546 VDYYGFWFOWPMKA-NVXWUHKLSA-N 289.467 4.619 0 40 CJAB C/C=C/CP(=O)(Oc1ccccc1)Oc1ccccc1 137963914 CQLVMWXIXPXXTD-NSCUHMNNSA-N 288.283 4.914 0 40 CJAB CC[C@H](C)c1ccc(OCC(=O)Nc2cccc(C)c2)cc1 505803 AWIRTXGZXVIORH-HNNXBMFYSA-N 297.398 4.526 0 40 CJAB CCCCN(Cc1ccccc1)Cc1ccc(F)cc1 4600011 ADEFHLXMIVLHGT-UHFFFAOYSA-N 271.379 4.628 0 40 CJAB CC[C@H]1c2ccc(OC)cc2[C@H](c2ccc(OC)cc2)[C@@H]1C 4683461 BOHWTLGMDYVWAE-DUXSXAKTSA-N 296.410 4.979 0 40 CJAB O=C(Nc1ccccc1)c1ccc(-c2cccs2)cc1 5684026 RPJNSJHUIORACW-UHFFFAOYSA-N 279.364 4.667 0 40 CJAB CCc1cccc(C)c1NC[C@H](C)Oc1cccc(C)c1 19738067 GCYGKUBFJIPECP-INIZCTEOSA-N 283.415 4.745 0 40 CJAB c1ccc(CSCc2cccc3cccnc23)cc1 65594698 IIWXXTOAEQDCRB-UHFFFAOYSA-N 265.381 4.668 0 40 CJAB Cc1cc(SC(C)(C)C)cnc1OCc1ccccc1 72222397 KDNCGBVDECDADN-UHFFFAOYSA-N 287.428 4.860 0 40 CJAB CCc1ccc(-c2nc3ccc(-n4cccc4)cc3o2)cc1 216739799 PNQNXYUGYHDVGV-UHFFFAOYSA-N 288.350 4.848 0 40 CJAB CCOc1ccc(NC(=O)C2(C)CCCC2)c2ccccc12 225788437 RCLLKCJWFSUJSU-UHFFFAOYSA-N 297.398 4.757 0 40 CJAB CCNc1cccc(-c2nc3cc(C)c(C)cc3o2)c1 226284447 VRWOUBNSOYIPLG-UHFFFAOYSA-N 266.344 4.543 0 40 CJAB Cc1ccc2c(ccn2-c2cc(N)cc(C(F)(F)F)c2)c1 228927561 WISMXNNDANVMOQ-UHFFFAOYSA-N 290.288 4.540 0 40 CJAB CCCC[C@H](CC)C(=O)c1cc(C)c(OC)cc1C 229504297 PHQHRULROULOIE-AWEZNQCLSA-N 262.393 4.711 0 40 CJAB CC[C@@H](C)C(=O)c1ccc(Cl)c(C(F)(F)F)c1 575361052 PMJITIRGJAIUNA-SSDOTTSWSA-N 264.674 4.588 0 40 CJAB Cc1ccc(C(=O)c2cc(Cl)cc(Cl)c2)c(C)c1 128988 SENBILWASAFEOD-UHFFFAOYSA-N 279.166 4.841 0 40 CJAB S=C(Oc1ccccc1)Oc1ccc2ccccc2c1 1657328 GKLSKDBONJLEFJ-UHFFFAOYSA-N 280.348 4.583 0 40 CJAB CCCCOc1cc2c(cc1[C@H](C)c1ccccc1)OCO2 5784090 NBPWQUKGTAFSBK-CQSZACIVSA-N 298.382 4.746 0 40 CJAB CC(C)[C@@H](Nc1ncnc2ccsc12)c1ccccc1 9912661 AWCKAZNTXBFWBB-CQSZACIVSA-N 283.400 4.501 0 40 CJAB CCCCSCC(=O)c1ccc(Cl)cc1Cl 16639386 LWORLWNLHAOMGQ-UHFFFAOYSA-N 277.216 4.709 0 40 CJAB Cc1ccc(CNc2ccc(Br)cc2C)cc1 21819112 AZSBNOSSISRBKG-UHFFFAOYSA-N 290.204 4.678 0 40 CJAB Cc1nn(-c2ccccc2)c2oc3sccc3c(=S)c12 68603615 QTLFINZLNXNBGR-UHFFFAOYSA-N 298.392 4.871 0 40 CJAB Clc1cccc(NCC2CCCCC2)c1Cl 19737950 FMMDDHANKRRSJW-UHFFFAOYSA-N 258.192 4.986 0 40 CJAB Cc1ccc(NCc2ccccc2F)c(Br)c1 19901685 MSTMDZJASKJFAQ-UHFFFAOYSA-N 294.167 4.509 0 40 CJAB Fc1ccc(Nc2ncc(C(F)(F)F)cc2Cl)cc1 42784048 MMKKAQKSFFEKJQ-UHFFFAOYSA-N 290.647 4.637 0 40 CJAB CCc1ccc(NC(=O)Nc2ccc(F)c(Cl)c2)cc1 44844847 AXCKPMGSJGBVCB-UHFFFAOYSA-N 292.741 4.686 0 40 CJAB CCCCCNC(=O)[C@@H](CC)Sc1ccc(Cl)cc1 44885239 SEEIVEGXEZDYPA-CQSZACIVSA-N 299.867 4.517 0 40 CJAB CCc1cccc(CC)c1NC(=O)c1cc(C)c(C)cc1C 225643085 WEESPTZHDGNLJW-UHFFFAOYSA-N 295.426 4.989 0 40 CJAB CC[C@H]1C(C)(C)c2cc(C)c(C(C)=O)cc2C1(C)C 1747574 VQOXGPZLKLFCOP-INIZCTEOSA-N 258.405 4.793 0 40 CJAB CCCC[C@@H](CC)C(=O)Nc1ccc(N(CC)CC)cc1 1750040 COANLRWKYJCEMX-OAHLLOKOSA-N 290.451 4.688 0 40 CJAB CSc1ccc(C(=O)CCc2cc(C)cc(C)c2)cc1 2517693 VCAVUZJECAKLOA-UHFFFAOYSA-N 284.424 4.841 0 40 CJAB O=C1CCCCCCC/C=C\CCCCCCO1 4288876 QILMAYXCYBTEDM-IWQZZHSRSA-N 252.398 4.781 0 40 CJAB endogenous,in-man CCCCCCN(CCCCCC)C(=O)c1ccccn1 5417966 VFWXPRXMDQPVMO-UHFFFAOYSA-N 290.451 4.684 0 40 CJAB CCCCC[C@@H](CCC)COC(=O)COc1ccccc1 5550984 GBTDMCREHOULMN-MRXNPFEDSA-N 292.419 4.605 0 40 CJAB Cc1c(Cl)cccc1NC(=S)NCC1CCCCC1 6604382 RNNIVRAOIVOTDT-UHFFFAOYSA-N 296.867 4.515 0 40 CJAB Cc1cc(C)cc(NC(=S)NC2CCCCCCC2)c1 13818540 BJXGDKPGGQCKNA-UHFFFAOYSA-N 290.476 4.703 0 40 CJAB Cc1cc(C)cc(NC(=S)N(c2ccccc2)C(C)C)c1 16186813 PCRLDGBPDPBSHT-UHFFFAOYSA-N 298.455 4.915 0 40 CJAB CSc1cccc(NC(=S)Nc2ccccc2C)c1 16212232 FMUZPJGMPBUQHE-UHFFFAOYSA-N 288.441 4.526 0 40 CJAB C[C@@H](NCc1cccc2ccccc12)c1cccc(F)c1 21520495 CBRHAGRWJWKDRE-CQSZACIVSA-N 279.358 4.830 0 40 CJAB Cc1cccc(C(C)C)c1NC(=O)c1ccc(F)c(F)c1 22566680 JIWLGLFVBHOGEZ-UHFFFAOYSA-N 289.325 4.649 0 40 CJAB Fc1cccc(CSc2nc(-c3ccccc3)c[nH]2)c1 27659769 AMNJPVBYBOLYSO-UHFFFAOYSA-N 284.359 4.508 0 40 CJAB COc1cccc([C@H](C)NCc2ccc(C(C)C)cc2)c1 37771310 FBHMLJYDOIIUSW-HNNXBMFYSA-N 283.415 4.669 0 40 CJAB Cc1c(Cl)cccc1NC(=O)c1ccc2c(c1)CCCC2 225626066 QMFSFZFJYWTGIE-UHFFFAOYSA-N 299.801 4.780 0 40 CJAB CCc1ccc([C@H](O)c2ccc3c4c(cccc24)CC3)cc1 226295534 XKTPTBHIKJMFFA-NRFANRHFSA-N 288.390 4.583 0 40 CJAB Cc1ccc2[nH]c(-c3ccccc3)c(C(C)C)c(=O)c2c1 685938761 WMYYPEZYHDZXPA-UHFFFAOYSA-N 277.367 4.627 0 40 CJAB Oc1c(Cl)cc(-c2nc3ccccc3s2)cc1Cl 570157 MBFVAPULZYHLSV-UHFFFAOYSA-N 296.178 4.976 0 40 CJAB O=C(c1ccccc1)c1ccc2c(c1)-c1ccccc1-2 1728855 RYNPMXOBPRZKPL-UHFFFAOYSA-N 256.304 4.565 0 40 CJAB COc1cccc(Nc2nc(-c3cccs3)cs2)c1 7843712 CIBFFLWOBOQSCN-UHFFFAOYSA-N 288.397 4.624 0 40 CJAB COc1cc2c(cc1NC(=O)CC(C)C)oc1ccccc12 12811338 OSEZHNFENKQGIR-UHFFFAOYSA-N 297.354 4.579 0 40 CJAB C[n+]1c(/C=C\c2ccccc2Cl)sc2ccccc21 17145600 LGXUCPIPLWTLIG-KHPPLWFESA-N 286.807 4.550 0 40 CJAB CCc1cc2c(OCc3ccccc3)cc(C)cc2[nH]1 21994889 VKRFGUWKDCHECY-UHFFFAOYSA-N 265.356 4.618 0 40 CJAB O=Cc1cccc(/C=C\c2ccc3ccc(Cl)cc3n2)c1 71603187 JTRDWIOIDMLMNN-YWEYNIOJSA-N 293.753 4.871 0 40 CJAB Cc1cc(C(=O)c2ccc(Cl)c(C)c2)ccc1Cl 95215248 PXKDPCGJFUNRFJ-UHFFFAOYSA-N 279.166 4.841 0 40 CJAB CCCN(CCC)c1ccc(Br)cc1Cl 95915804 JBNNQHOJWLXMOE-UHFFFAOYSA-N 290.632 4.729 0 40 CJAB CCC[C@@H](C)C(=O)c1cccc(OC(F)(F)C(F)F)c1 575360537 IKKRUWPJGKCSOC-SECBINFHSA-N 292.272 4.542 0 40 CJAB CCCc1nc2ccccc2n1C/C=C\c1ccccc1 6608854 BMVUIDBMJUZLFM-WQLSENKSSA-N 276.383 4.702 0 40 CJAB COc1ccc(Cl)cc1CNc1ccc(Cl)cc1 8161246 ZQSPFJNMZMNLCO-UHFFFAOYSA-N 282.170 4.614 0 40 CJAB O=C(c1ccc(F)cc1)c1ccc(-c2ccccc2)cc1 34317618 QYOQJYULXGZFDT-UHFFFAOYSA-N 276.310 4.724 0 40 CJAB CCCCc1cc2c(Br)cccc2o1 34520040 NFMKCHFGGZZPHL-UHFFFAOYSA-N 253.139 4.538 0 40 CJAB Cc1ccc(CCC(=O)c2cccc(C(F)(F)F)c2)cc1 43212058 BETBHEDHUHIAGX-UHFFFAOYSA-N 292.300 4.829 0 40 CJAB OC1=Nc2ccsc2[C@@H](c2cccc(Cl)c2)SC1 71279217 SBUQBVDMNDWDPM-GFCCVEGCSA-N 295.816 4.826 0 40 CJAB CCC(C)(C)c1cnc(-c2cccc(Br)c2)o1 72209970 TYWNXICZYONGEF-UHFFFAOYSA-N 294.192 4.792 0 40 CJAB O=C(CCc1ccc(Cl)cc1)NC1CCCCCCC1 96621968 VDNXTPIAZQLZHS-UHFFFAOYSA-N 293.838 4.502 0 40 CJAB CC(C)c1ccc(NC(=O)Cc2cccc(Cl)c2)cc1 225760033 YONSQWWTHARMFR-UHFFFAOYSA-N 287.790 4.645 0 40 CJAB Cc1cc(C)cc(NC(=O)c2cc3cccc(C)c3o2)c1 226043897 WEPLKPATXBBWIJ-UHFFFAOYSA-N 279.339 4.610 0 40 CJAB CC(C)(C)CC(=O)c1ccc(OC(F)(F)C(F)F)cc1 575361325 XCWCJBUSYWDJIJ-UHFFFAOYSA-N 292.272 4.542 0 40 CJAB Brc1ccsc1/C=C/c1cccs1 480834 SLMKJHWBSDUGNU-ONEGZZNKSA-N 271.204 4.743 0 40 CJAB C[C@H](NCc1ccccc1)c1ccc(Cl)cc1Cl 2575968 OQTBAOKCXSPYKE-NSHDSACASA-N 280.198 4.844 0 40 CJAB CC[C@H](C)c1ccccc1NC(=O)c1sccc1C 9503619 UVFPYYLMYPELML-NSHDSACASA-N 273.401 4.822 0 40 CJAB O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C1CC1 12097861 SHKGAWAHJIJFOT-UHFFFAOYSA-N 295.426 4.503 0 40 CJAB CN(N=O)c1ccc(/C=C\c2ccnc3ccccc23)cc1 13099251 IJOCQJGYYDLLAT-TWGQIWQCSA-N 289.338 4.523 0 40 CJAB in-vitro CC(C)c1ccc([C@@H](O)c2cccc(Cl)c2)cc1 40263788 ZCGIMQGDNBVKFE-MRXNPFEDSA-N 260.764 4.545 0 40 CJAB Cc1ccc(NC(=O)Nc2ccc(Cl)c(C)c2)cc1C 51354198 IXACTXPDUYTSJP-UHFFFAOYSA-N 288.778 4.909 0 40 CJAB CC1=CC(C)(C)Nc2cccc3c2c1cn3C(C)C 66442587 WPVNOZYIBFYENB-UHFFFAOYSA-N 254.377 4.830 0 40 CJAB biogenic Cc1ccc([C@H](NCc2ccc([C@H]3C[C@H]3C)o2)C2CCC2)o1 541747726 ZRQXHUSCMVSDGV-RNRVQEDPSA-N 299.414 4.935 0 40 CJAB CC(C)=C[C@H]1[C@H](C(=O)OCc2ccc(C)cc2C)C1(C)C 1711315 FHNKBSDJERHDHZ-DLBZAZTESA-N 286.415 4.585 0 40 CJAB Cc1ccc(-c2csc(-c3cccc(N)c3)n2)c(C)c1 4245330 GOTSOVLHLBXNIU-UHFFFAOYSA-N 280.396 4.676 0 40 CJAB C[n+]1ccc(/C=C/c2ccc(-c3ccc(Cl)cc3)o2)cc1 5002273 YZPKTDFAVNZFEO-FARCUNLSSA-N 296.777 4.595 0 40 CJAB Cc1cccc(C(=O)Nc2c(Cl)cccc2Cl)c1 5364259 PISANCSDQOSBCO-UHFFFAOYSA-N 280.154 4.554 0 40 CJAB CC(C)(C)c1ccccc1NC(=O)Nc1ccc(F)cc1 6693070 VXQGMUWWGMYEBG-UHFFFAOYSA-N 286.350 4.767 0 40 CJAB Fc1cccc(-c2csc(-c3ccsc3)n2)c1 8102896 YEVCIQPYKGLPTL-UHFFFAOYSA-N 261.346 4.678 0 40 CJAB Cc1ccc(CCC(=O)Nc2ccc(Cl)cc2C)cc1 10330179 XTAKCTCYYQPYFT-UHFFFAOYSA-N 287.790 4.528 0 40 CJAB S=c1[nH]cc(-c2ccccc2)n1-c1ccccc1Cl 13133639 CHRHSQYHZURWOR-UHFFFAOYSA-N 286.787 4.855 0 40 CJAB CCc1nc(-c2cccc(C)c2)c(-c2ccncc2)s1 13673367 QUKIIQWKXMTFAE-UHFFFAOYSA-N 280.396 4.743 0 40 CJAB in-vivo COc1cccc2cc(-c3ccccc3)c(Cl)nc12 16228296 OVCBNEKZAAVNRR-UHFFFAOYSA-N 269.731 4.564 0 40 CJAB Cc1ccc(C(=O)c2cccc3ccccc23)cc1F 70941178 BPZVADPARSJULF-UHFFFAOYSA-N 264.299 4.518 0 40 CJAB Cc1cc(F)cc(C(=O)c2cccc3ccccc23)c1 89064277 KLDKVECBYTXWIR-UHFFFAOYSA-N 264.299 4.518 0 40 CJAB Cc1cccc(NCC(=O)c2ccc(Cl)c(Cl)c2)c1 1515813 WCIOUGVIFFKSNL-UHFFFAOYSA-N 294.181 4.597 0 40 CJAB CC[C@H](C)c1ccccc1NC(=O)/C=C/c1ccc(C)o1 3552211 JBFKAGOOPBVDSS-YLSINNKHSA-N 283.371 4.753 0 40 CJAB CCS[C@H](CC(C)=O)c1ccc(Cl)c(Cl)c1 6001429 DMHRMJNMIFTUTB-GFCCVEGCSA-N 277.216 4.767 0 40 CJAB Cc1cccc(C(C)C)c1NC(=O)CCc1ccsc1 7212356 AJFFLMXIQVTCIM-UHFFFAOYSA-N 287.428 4.751 0 40 CJAB Cc1cccc(C)c1NC(=O)CCc1ccc(C(C)C)cc1 10366166 QDTLGEBAHXOCHT-UHFFFAOYSA-N 295.426 4.998 0 40 CJAB Clc1ccc(Nc2ccc(N3CCCC3)cc2)cc1 12251130 PJNVIUDOQONLQS-UHFFFAOYSA-N 272.779 4.684 0 40 CJAB Nc1cc(Cl)ccc1Sc1nc2ccccc2s1 12360458 JPYYBAQUSVDUCQ-UHFFFAOYSA-N 292.816 4.683 0 40 CJAB CNCC[C@@H](Oc1cccc2ccccc12)c1ccsc1 13588084 GMHDOCXPDYDKOR-QGZVFWFLSA-N 297.423 4.631 0 40 CJAB in-vitro Cc1ccc(COc2c(Cl)cc(Cl)cc2C=O)cc1 35662227 XRPNSSFTTLWUDB-UHFFFAOYSA-N 295.165 4.693 0 40 CJAB CC1=CC(C)(C)Nc2c(Cl)cc(Br)cc21 199798836 QJMJHINEZXQMRT-UHFFFAOYSA-N 286.600 4.710 0 40 CJAB CC(C)CCc1ccc(N[C@@H](C)c2ccncc2)cc1 539734258 RCGGZQNPMOUSNB-HNNXBMFYSA-N 268.404 4.843 0 40 CJAB C[C@H](ON1C(C)(C)CCCC1(C)C)c1ccccc1 403298 WURBRXPDUPECQX-AWEZNQCLSA-N 261.409 4.722 0 40 CJAB in-vitro Cc1ccc(Cn2c(C(C)(C)C)cc3cccnc32)cc1 1402661 CKIQPPMLSVYFHL-UHFFFAOYSA-N 278.399 4.691 0 40 CJAB FC(F)(F)c1ccc(-c2ccc3[nH]ccc3c2)cc1 3817621 NUCXSZRYNNYZIB-UHFFFAOYSA-N 261.246 4.854 0 40 CJAB Cc1ccc(NC(=S)Nc2ccccc2Cl)c(F)c1 16181609 VCPAHHZCKCOVCE-UHFFFAOYSA-N 294.782 4.596 0 40 CJAB O=C(c1c(F)cccc1Cl)c1cccc2ccccc12 79904028 NCACBVRWDTZAMY-UHFFFAOYSA-N 284.717 4.863 0 40 CJAB CC1(C)[C@H]2CC[C@@]1(C)[C@@H]1Sc3ccccc3N=C12 221827371 DDZQNHLLYXFMOE-JJMVLAAESA-N 257.402 4.690 0 40 CJAB CC(C)(C)c1ccc(C(=O)Sc2ccccc2)cc1 354489 QUHFJJRXWHUSTP-UHFFFAOYSA-N 270.397 4.917 0 40 CJAB c1ccc(CCSc2nc3ccccc3s2)cc1 551439 OSAYQNDSXMMIQG-UHFFFAOYSA-N 271.410 4.631 0 40 CJAB c1ccc(-c2cc3cccc[n+]3cc2-c2ccccc2)cc1 1019608 IMXHITYZJQFDJS-UHFFFAOYSA-N 282.366 4.759 0 40 CJAB CCCCCCNCc1ccc(-c2ccccc2)o1 7261062 YBOYFQAPNNTJOV-UHFFFAOYSA-N 257.377 4.617 0 40 CJAB C[C@H](Nc1ccc(Cl)cc1)c1nnc(-c2ccccc2)o1 9603047 ZMTOHVZFYQPVBM-NSHDSACASA-N 299.761 4.563 0 40 CJAB Cc1c(C(=O)N(C)C2CCCCC2)sc2ccccc12 12758622 IWHUFZMFNKCZCH-UHFFFAOYSA-N 287.428 4.614 0 40 CJAB CCc1ccc(NC(=S)Nc2cc(C)ccc2C)cc1 13788741 SWMMJVFWTXUCNX-UHFFFAOYSA-N 284.428 4.675 0 40 CJAB CCC[C@H](O)C/C=C\C/C=C\CCCCCCCC(=O)O 14494583 MZQXAWAWDWCIKG-NSFOMKGLSA-N 296.451 4.855 0 40 CJAB endogenous,in-man C[C@H](NC(=O)[C@@H]1CC=CCC1)c1ccc(Cl)cc1Cl 29494923 AELMCFMUXCOUMI-WDEREUQCSA-N 298.213 4.527 0 40 CJAB Cc1ccc2oc(-c3cccc4ccccc34)nc2c1 73639138 KBTFJNLSJQUKMM-UHFFFAOYSA-N 259.308 4.956 0 40 CJAB Fc1cc(Cl)c(OC(Cl)(Cl)Cl)c(Cl)c1 95215722 WTTACXODBXFDAP-UHFFFAOYSA-N 298.355 4.839 0 40 CJAB Cc1ccc(C(=O)c2ccc(Cl)cc2Cl)cc1F 95916952 BFVNBZFOAFJVHX-UHFFFAOYSA-N 283.129 4.672 0 40 CJAB Cc1cc(F)cc(C(=O)C[C@@H](C)CC(C)(C)C)c1 169050977 VUWWYLQBVICBKR-GFCCVEGCSA-N 250.357 4.779 0 40 CJAB Cc1ccc([C@@H](NC(=O)C(C)(C)C)c2ccccc2)c(C)c1 223155100 OGNGATPKYRQDRQ-SFHVURJKSA-N 295.426 4.555 0 40 CJAB Clc1ccc2oc(-c3cccc(-n4cccc4)c3)nc2c1 226281182 KPZJMEAYPZRMJN-UHFFFAOYSA-N 294.741 4.939 0 40 CJAB CC1=C2CC[C@@H]3[C@H](CC[C@@H]4CC(=O)CC[C@@]43C)[C@H]2CC1 253594944 XJFLVERZQOTWBN-RJEZFDHBSA-N 272.432 4.908 0 40 CJAB CCc1cccc2[nH]c(-c3ccccc3)c(C(C)C)c(=O)c12 685938400 LOZDSBVIBIGENY-UHFFFAOYSA-N 291.394 4.881 0 40 CJAB CCCC[C@H](CC)CNC(=S)Nc1ccc(Cl)cc1 6264618 MQYDLYNGRVLMFJ-LBPRGKRZSA-N 298.883 4.843 0 40 CJAB CC[C@@H](C)NCc1ccc2c(c1)c1ccccc1n2CC 6870709 SMOXCLIWBKGAFE-CQSZACIVSA-N 280.415 4.703 0 40 CJAB Cc1noc(C)c1CNc1ccccc1-c1ccccc1 20252842 RDUZIGZZUUPDMQ-UHFFFAOYSA-N 278.355 4.571 0 40 CJAB c1ccc2c(-c3nnc(SC4CCCCC4)o3)c[nH]c2c1 67651902 DVQYWVBDORXUPD-UHFFFAOYSA-N 299.399 4.643 0 40 CJAB Cc1cccc([C@@H](O)c2ccc3c(c2)Cc2ccccc2-3)c1 226296310 RVPWPIBAJVQGKM-OAQYLSRUSA-N 286.374 4.648 0 40 CJAB CCCn1c(SCc2ccccc2)nc2ccccc21 305229 CZMFEHYVEVSMSF-UHFFFAOYSA-N 282.412 4.739 0 40 CJAB CC(C)N(C(=O)c1cc2c(s1)CCCC2)c1ccccc1 3256743 BWPXHGFBWJZBHY-UHFFFAOYSA-N 299.439 4.682 0 40 CJAB O=C(Nc1ccc(-c2ccccc2)cc1)c1ccccc1F 3559590 ZYSBUPRLBYYYCT-UHFFFAOYSA-N 291.325 4.745 0 40 CJAB CCCn1c(/C=C/c2ccc(OC)cc2)nc2ccccc21 5235220 SOCYCLDPIHBTQK-JLHYYAGUSA-N 292.382 4.625 0 40 CJAB CC(C)Cc1ccc([C@H](C)C(=N)NC2CCCCC2)cc1 5481795 KQDKZOYPNSBQSV-HNNXBMFYSA-N 286.463 4.888 0 40 CJAB Cc1cccc(C(C)C)c1NC(=O)c1c(F)cccc1F 9218024 FMYDMUINXQWASH-UHFFFAOYSA-N 289.325 4.649 0 40 CJAB CC[C@H](CNc1c(C)cc(C)cc1C)Oc1ccccc1 19737717 STFHJGOJAJGHFB-QGZVFWFLSA-N 283.415 4.881 0 40 CJAB N[C@H](c1ccc(Cl)cc1)c1cccc2ccccc12 19804061 KNLRKNLOFNJBGQ-QGZVFWFLSA-N 267.759 4.541 0 40 CJAB CCCOc1ccc(CNc2cccc(C)c2C)cc1 21516780 VRRDSRMGHJPZRF-UHFFFAOYSA-N 269.388 4.704 0 40 CJAB Cc1ccc([C@@H](C)NC(=O)Nc2cc(C)ccc2C)c(C)c1 28221288 ZCIPWHSBJKYWSV-MRXNPFEDSA-N 296.414 4.803 0 40 CJAB CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C=CCC[C@@H]4[C@H]3CC[C@]12C 263611513 XEWVMKQLXWMMAH-IEJRGFGGSA-N 284.443 4.930 0 40 CJAB CCCC[C@H](CC)C(=O)c1ccccc1SC 575358662 MEHSCOSWZMKKEO-LBPRGKRZSA-N 250.407 4.808 0 40 CJAB CCC(CC)C(=O)c1ccc(Cl)c(C(F)(F)F)c1 575361048 PGPMRXYOWDNGIG-UHFFFAOYSA-N 278.701 4.978 0 40 CJAB CCC[C@H](C)C(=O)c1ccc(Cl)c(C(F)(F)F)c1 575361150 SFTKVXNDDBNKOO-QMMMGPOBSA-N 278.701 4.978 0 40 CJAB CC(C)c1[nH]c2cc(C(F)(F)F)ccc2c(=O)c1C(C)C 685938800 YMZTXQVLXVVLNQ-UHFFFAOYSA-N 297.320 4.794 0 40 CJAB CC[C@H](C)Cn1c(-c2cccs2)nc2ccccc21 1926924 NVEZLCQWLPEYOT-LBPRGKRZSA-N 270.401 4.811 0 40 CJAB Clc1ccc2oc(/C=C/c3cccs3)nc2c1 8321188 FIXZOUNHDPZWQK-GQCTYLIASA-N 261.733 4.713 0 40 CJAB S=C(Nc1ccccc1Cl)NC1CCCCCCC1 13818507 QZTMIIYOVRISRS-UHFFFAOYSA-N 296.867 4.739 0 40 CJAB C[C@@H]1O[C@H]2c3cccc4cccc(c34)[C@@H]2N1c1ccccc1 17194176 IOLVBAMCRSDABM-MRFFXTKBSA-N 287.362 4.818 0 40 CJAB O=C(Cc1cccc(F)c1)c1ccc(Cl)c(Cl)c1 37377465 XRBJNIUNZTXPHJ-UHFFFAOYSA-N 283.129 4.558 0 40 CJAB in-vitro Cc1cccc2cc(C(=O)NC3CCCCCCC3)oc12 226044410 VTYQHWPZCYISFI-UHFFFAOYSA-N 285.387 4.584 0 40 CJAB CCSc1ccc(C(=O)CCc2ccccc2)cc1 233828546 SWWMHBJVYVFJPJ-UHFFFAOYSA-N 270.397 4.614 0 40 CJAB FC(F)Sc1nnc(-c2ccccc2)c2ccccc12 137274 BCXJILYKXGOVSN-UHFFFAOYSA-N 288.322 4.612 0 40 CJAB CC[C@H](C(=O)Nc1ccccc1C(C)C)c1ccccc1 311570 JXHACMJVJSIXBO-INIZCTEOSA-N 281.399 4.942 0 40 CJAB Cc1cccc(-c2ccc(OC(=O)c3ccco3)c(C)c2)c1 348805 VOWVIRFETIPOBT-UHFFFAOYSA-N 292.334 4.783 0 40 CJAB C[C@@H]1CC(C)(C)N=C([C@H](C)CC2CCCCC2)O1 1619073 OWVAIECJLPGTET-CHWSQXEVSA-N 251.414 4.579 0 40 CJAB CC1(C)CC(Nc2ccccc2)=CC(Nc2ccccc2)=N1 5486394 DAPNHRNRVCSDDN-UHFFFAOYSA-N 291.398 4.675 0 40 CJAB C[C@@H](Sc1ncnc2sccc12)c1ccccc1 12771908 AENVAESOACHLQB-SNVBAGLBSA-N 272.398 4.545 0 40 CJAB Cc1ccc2oc(-c3ccc(C(C)C)cc3)nc2c1 16348424 OQEROWVZZXXHED-UHFFFAOYSA-N 251.329 4.927 0 40 CJAB Cc1ccc(-c2ccc(Cl)cc2Br)o1 62719883 BCYFGUNOGCPPFO-UHFFFAOYSA-N 271.541 4.671 0 40 CJAB Cc1ccc(-c2nc3cc(C)cc(C)c3o2)c(C)c1 73639633 WQLWATWOMDCZCA-UHFFFAOYSA-N 251.329 4.728 0 40 CJAB Clc1ccc2c(-c3ccccc3)nc(Cl)nc2c1 75110312 WRFBXIJMBSXJAW-UHFFFAOYSA-N 275.138 4.604 0 40 CJAB Fc1cc(F)cc(SCc2ccc(Cl)cc2)c1 95733651 DVUNNFAJIALYNH-UHFFFAOYSA-N 270.731 4.911 0 40 CJAB COc1ccccc1Cc1nc2cc(C(C)(C)C)ccc2o1 199797502 VSGKQFPZPFVGRM-UHFFFAOYSA-N 295.382 4.725 0 40 CJAB Fc1ccccc1-c1nc2cc(Cl)cc(Cl)c2[nH]1 216913947 AUQXTVHPMFHKSX-UHFFFAOYSA-N 281.117 4.676 0 40 CJAB Cc1ccccc1-c1cccc(CNCc2ccoc2)c1 521815092 GMUGMMLQJICRTN-UHFFFAOYSA-N 277.367 4.545 0 40 CJAB CC(C)(C)c1ccc(Oc2cc(=O)oc3ccccc23)cc1 480207 OMKLLMRKPQKFMP-UHFFFAOYSA-N 294.350 4.883 0 40 CJAB Cc1ccccc1C(=O)CCc1cc(F)cc(Cl)c1 2517732 PNQVAYPQPLJJHG-UHFFFAOYSA-N 276.738 4.603 0 40 CJAB CCCCCC(=O)OCC[C@H](C)CCC=C(C)C 5820127 KNYRCCKTQMBSFP-OAHLLOKOSA-N 254.414 4.883 0 40 CJAB endogenous,in-man Cc1cc(Br)ccc1NCc1cccc(F)c1 19905562 CNRDBAIKZPNHJX-UHFFFAOYSA-N 294.167 4.509 0 40 CJAB Cc1ccc(NCc2ccc(Br)cc2)cc1C 19920054 VZSZHHOALXRTFX-UHFFFAOYSA-N 290.204 4.678 0 40 CJAB Cc1ccc([C@@H](C)NCc2ccc(Cl)c(Cl)c2)o1 34993596 YLCNCMPAQBONJK-SNVBAGLBSA-N 284.186 4.746 0 40 CJAB Cc1ccc2nc(-c3cccc(Cl)c3)oc2c1C 62538091 JKPBGESZNPAKAP-UHFFFAOYSA-N 257.720 4.765 0 40 CJAB Cc1cc(C)c(CC(=O)c2cc3ccccc3o2)c(C)c1 68603841 XTNZZXUJWOQVHZ-UHFFFAOYSA-N 278.351 4.783 0 40 CJAB CC(C)(C)C(=O)c1cc(C(F)(F)F)ccc1Cl 382646478 YZBRRFFFDSVDMT-UHFFFAOYSA-N 264.674 4.588 0 40 CJAB CCc1ccc(NC(=O)c2csc3c2CC[C@@H](C)C3)cc1 540370 HNEMDFWSNCQLRU-GFCCVEGCSA-N 299.439 4.688 0 40 CJAB Clc1cc(Cl)cc(N2Cc3ccccc3C2)c1 559660 ZOVMQAGIZSQMIR-UHFFFAOYSA-N 264.155 4.514 0 40 CJAB CC(C)c1ccc(C(=O)[C@H](O)c2ccc(C(C)C)cc2)cc1 1710994 KYFSSDITIZHVRH-LJQANCHMSA-N 296.410 4.850 0 40 CJAB Cc1ccc(NC(=O)[C@@H](C)Sc2ccc(C)cc2C)cc1 3499361 GECSAAVBBHHTBL-OAHLLOKOSA-N 299.439 4.731 0 40 CJAB CCOc1ccc(NCc2ccc(C(C)(C)C)cc2)cc1 6650976 JNCBWECPCAOJOT-UHFFFAOYSA-N 283.415 4.995 0 40 CJAB Cc1c(Cl)cccc1NCc1ccc2c(c1)C[C@@H](C)O2 10299542 JIAPNXHMYXYSNY-LLVKDONJSA-N 287.790 4.584 0 40 CJAB CCc1ccccc1NC(=S)N([C@@H](C)CC)[C@@H](C)CC 13824964 FLGGKTXUZICJSO-KBPBESRZSA-N 292.492 4.845 0 40 CJAB CC[C@@H](C)[C@H](C(=O)Nc1cccc(F)c1)c1ccccc1 14427709 FUUPTCXPSHVOLR-DYVFJYSZSA-N 285.362 4.594 0 40 CJAB CC(=O)c1ccc(-c2cc3ccccc3s2)cc1 22009680 FVISYFQCLUMISV-UHFFFAOYSA-N 252.338 4.771 0 40 CJAB C/C=C\C/C=C\CCCCCCCCOC(C)=O 31333521 ZZGJZGSVLNSDPG-CWWKMNTPSA-N 252.398 4.803 0 40 CJAB O=C(O)c1c(Cl)cccc1Sc1ccc(Cl)cc1 34295570 PLXZYDNEHLDUNJ-UHFFFAOYSA-N 299.178 4.843 0 40 CJAB in-vitro CC(C)[C@H](CC(=O)O)c1ccc(C2CCCCC2)cc1 36140661 PCJQTPPOJLISPP-KRWDZBQOSA-N 274.404 4.949 0 40 CJAB CCc1ccc(NC(=O)c2cc3cccc(C)c3o2)cc1 41306797 JLJZVTLEADWGAH-UHFFFAOYSA-N 279.339 4.556 0 40 CJAB Clc1cc(Br)ccc1Oc1ccccc1 115300423 SYOSXGYFVKALPE-UHFFFAOYSA-N 283.552 4.895 0 40 CJAB Cc1cccc(CNC(=S)Nc2ccc(C(C)C)cc2)c1 225425900 DIIDYSPJNQFQON-UHFFFAOYSA-N 298.455 4.605 0 40 CJAB O=C(Oc1ccc(-c2ccccc2)cc1)[C@@H]1[C@H]2CCCC[C@H]21 245380423 YSVFQFFDUCXNEI-BWTSREIZSA-N 292.378 4.695 0 40 CJAB CC(C)(C)C(=O)c1cccc(OCc2cccc(F)c2)c1 575242796 NFHNLKMECJMGAI-UHFFFAOYSA-N 286.346 4.634 0 40 CJAB CC(C)[C@]12CC[C@](C)(O1)[C@H](OCc1ccccc1Cl)C2 4110228 QROSGHOKGFFCII-IXDOHACOSA-N 294.822 4.593 0 40 CJAB CC(=O)[C@H]1C[C@@H](c2ccccc2)CC[C@@H]1c1ccccc1 4533130 RHQURUARCRTSFM-XUVXKRRUSA-N 278.395 4.943 0 40 CJAB CCCCCC(=O)OCC[C@H]1C[C@@H](C)CC(C)(C)C1 4803967 KKWZUCKUMLYLQP-CABCVRRESA-N 268.441 4.962 0 40 CJAB CO[C@H]1CCC[C@H](/C(=C/Br)c2ccccc2)C1 5014577 FPIVABUYFWOCQZ-YDKPKVKMSA-N 295.220 4.628 0 40 CJAB CCc1ccc(NC(=S)Nc2cc(F)ccc2C)cc1 6941962 YZKNXVSHQHMPIV-UHFFFAOYSA-N 288.391 4.505 0 40 CJAB Fc1cccc(-c2nc(-c3ccccc3)cs2)c1 7846001 PTODVIFZGDFAGB-UHFFFAOYSA-N 255.317 4.616 0 40 CJAB S=C(NCc1ccccc1)C12CCC3C[C@@H](C[C@@H](C3)C1)C2 13777843 MCUMVHBBSIMRNS-RJSVMHHESA-N 299.483 4.710 0 40 CJAB Cc1ccc2nc([C@@H](C)Oc3ccc(Cl)cc3)[nH]c2c1 21658920 RTSJATBRPXVZIB-LLVKDONJSA-N 286.762 4.665 0 40 CJAB Cc1ccc(NC(=O)O[C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)cc1 221960227 GEBZTHADTXKFIU-DDUZABMNSA-N 287.403 4.758 0 40 CJAB Cc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)c(C)c1 557919 LEJDWSCVEKNYKR-UHFFFAOYSA-N 294.181 4.863 0 40 CJAB Cc1ccc(CCC(=O)c2ccc(F)c(Cl)c2)cc1C 2517656 QNYLCVHWQWYTOY-UHFFFAOYSA-N 290.765 4.911 0 40 CJAB CC(C)c1ccc(C(=O)N[C@@H]2CCCc3ccccc32)cc1 2636228 XGWYDWYEWZPLBD-LJQANCHMSA-N 293.410 4.617 0 40 CJAB CCCC[C@H](CC)CNC(=O)Cc1cccc2ccccc12 4666504 DLGUYVHATYFABS-INIZCTEOSA-N 297.442 4.715 0 40 CJAB CCCCOc1ccc([C@@H]2CC[C@@H](C(C)=O)[C@H](C)C2)cc1 4697371 MZUGNHBVTRMXGW-LSBZLQRGSA-N 288.431 4.974 0 40 CJAB Clc1cccc([C@@H]2Nc3ccccc3[C@@H]3OCCC[C@H]23)c1 7098232 KVRQBSSYAHKHAV-NJAFHUGGSA-N 299.801 4.975 0 40 CJAB Nc1ccc(OC2CCCCCCC2)c(C(F)(F)F)c1 8702500 WQLOCFCIIAFWST-UHFFFAOYSA-N 287.325 4.779 0 40 CJAB Cc1ccccc1COc1ccc2ccccc2c1C=O 11861477 ZYWRYRFTOLEHFH-UHFFFAOYSA-N 276.335 4.540 0 40 CJAB CCCCC/C=C\C/C=C\[C@@H](O)CCCCCCC(=O)O 14494508 UKRXAPMQXXXXTD-VEPOBDBYSA-N 296.451 4.855 0 40 CJAB biogenic,in-vitro Nc1ccc(Oc2ccccc2Cl)cc1C(F)(F)F 14630341 QVOLGZRLNPPURH-UHFFFAOYSA-N 287.668 4.733 0 40 CJAB Cc1ccc(OCCNc2cccc(OCC(C)C)c2)cc1 19738305 HXHIQQZQRDETIR-UHFFFAOYSA-N 299.414 4.521 0 40 CJAB Clc1ccccc1COc1cccc(Br)c1 19981658 DBDDJFGLPWQFRY-UHFFFAOYSA-N 297.579 4.682 0 40 CJAB CCc1ccc([C@H](C)NC(=O)Nc2ccccc2CC)cc1 20192203 QTQHXFWVLQWDHX-AWEZNQCLSA-N 296.414 4.694 0 40 CJAB CCCCCCOCc1ccc(Br)cc1F 71109299 IKBKRDILDIHJKH-UHFFFAOYSA-N 289.188 4.685 0 40 CJAB COc1ccc2cccc(C3([C@@H](N)CC(C)C)CCC3)c2c1 1772714958 RDCDKUHNFJGSJT-IBGZPJMESA-N 297.442 4.644 0 40 CJAB CCCC[C@H](CC)C(=O)Oc1ccc2ccccc2c1 2061759 VMIILUXKVMZUOB-AWEZNQCLSA-N 270.372 4.962 0 40 CJAB c1ccc(-c2ccc(CNC3CCCCC3)cc2)cc1 16493127 TXQVQHMUDWWKDQ-UHFFFAOYSA-N 265.400 4.776 0 40 CJAB Fc1ccc(NCc2c[nH]c3ccccc23)cc1Cl 48727952 ULKWGMNLWVDKGM-UHFFFAOYSA-N 274.726 4.573 0 40 CJAB CC(C)(C)[C@H]1CCc2[nH]c3ccc(Cl)cc3c2C1 57360147 RZLRQRPFXZFMPI-JTQLQIEISA-N 261.796 4.972 0 40 CJAB Cc1ccc2oc(-c3ccc4ccccc4c3)nc2c1 73639206 ULZMYKZJMQGQLD-UHFFFAOYSA-N 259.308 4.956 0 40 CJAB Cc1ccc(-c2cccc(Br)c2)cc1C 84138035 FTMBQKOARIWYCC-UHFFFAOYSA-N 261.162 4.733 0 40 CJAB CCCCOc1c(Cl)cc(C(C)(C)C)cc1C=O 225276030 NKQSUQKNNICMFN-UHFFFAOYSA-N 268.784 4.629 0 40 CJAB CC[C@@H](C(=O)c1ccc(Cl)cc1F)c1ccccc1 229341879 BAMYMAADCPUROO-CYBMUJFWSA-N 276.738 4.856 0 40 CJAB CC[C@H](C)c1ccccc1NC(=O)c1cccc(C)c1 383663 FWUQKNUAAPZLMP-AWEZNQCLSA-N 267.372 4.761 0 40 CJAB CC(C)c1ccc(NC(=O)Nc2ccc(F)cc2)cc1 3351070 ZSCGCOGMPDDVJO-UHFFFAOYSA-N 272.323 4.593 0 40 CJAB c1ccc(-c2ccc(-c3ccnc(-n4cccc4)n3)cc2)cc1 4072982 IGJOYSZUGCFHOO-UHFFFAOYSA-N 297.361 4.601 0 40 CJAB CCCC[C@H](CCCCCCC(N)=O)c1ccccc1 5309994 BLDORTPLWAUFAD-MRXNPFEDSA-N 275.436 4.786 0 40 CJAB Cc1ccccc1CNc1ccc(Cl)cc1Cl 19737819 YSLMYBHYWHZBAN-UHFFFAOYSA-N 266.171 4.914 0 40 CJAB CCCCc1ccc(C(=O)c2ccccc2OCC)cc1 37355184 QWPKXKJYGLPAOJ-UHFFFAOYSA-N 282.383 4.659 0 40 CJAB Cc1cc(N)c2oc(-c3ccc(C(C)(C)C)cc3)nc2c1 41569420 BJMQYSNPCXROMT-UHFFFAOYSA-N 280.371 4.683 0 40 CJAB Cc1cccc2sc(-c3ccccc3Cl)nc12 45946740 VXJXDUJZAHNZDV-UHFFFAOYSA-N 259.761 4.925 0 40 CJAB CCCCN1CCC[C@@H]1c1cccnc1SC(C)C 72217546 SMULHDAYCAPKKS-OAHLLOKOSA-N 278.465 4.519 0 40 CJAB Cc1cc(C23CC4CC(CC(C4)C2)C3)cc2sc(N)nc12 96113687 XQVPTNGYPZVQNH-UHFFFAOYSA-N 298.455 4.655 0 40 CJAB CCc1ccc([C@@H](O)c2c(C)ccc3ccccc23)cc1 160999619 CKLJCWABGYZJLA-HXUWFJFHSA-N 276.379 4.792 0 40 CJAB Cc1ccc(NC(=S)NC2(C(C)C)CCCC2)c(C)c1 225841807 RMMOFHFILRKAFL-UHFFFAOYSA-N 290.476 4.559 0 40 CJAB CCOC(=O)c1c(C)[nH]c(C)c1-c1cccc2ccccc12 68152 KGNOBQGTMJUXES-UHFFFAOYSA-N 293.366 4.628 0 40 CJAB CC(C)c1ccccc1NC(=O)c1cc2ccccc2o1 133060 ZILNULGEQVWAIL-UHFFFAOYSA-N 279.339 4.809 0 40 CJAB Cc1cc(Nc2ccccc2Cl)c2ccccc2n1 171640 PQKNRVKHKFARSL-UHFFFAOYSA-N 268.747 4.940 0 40 CJAB CC1(C)Oc2c(C(C)(C)C)ccc(C(C)(C)C)c2O1 2270901 NKPNNNSFJVSALT-UHFFFAOYSA-N 262.393 4.789 0 40 CJAB Fc1ccccc1-c1nc(Cl)c2ccc(Cl)cc2n1 2527427 RKSKGXIPWCKCPJ-UHFFFAOYSA-N 293.128 4.743 0 40 CJAB COc1cc(C)c2c(c1)C=C[C@@H]1[C@H]2CC[C@@]2(C)C(=O)CC[C@H]12 6425043 ODMMIYCXIKSEIR-WOCWXWTJSA-N 296.410 4.509 0 40 CJAB CCc1ccccc1NC(=O)c1cc(Cl)cc(Cl)c1 7724251 VWTMWEBHRYBFLQ-UHFFFAOYSA-N 294.181 4.808 0 40 CJAB COc1ccc(-c2csc(-c3ccc(C)cc3)n2)cc1F 7814104 JMUCIXICDFYZDP-UHFFFAOYSA-N 299.370 4.933 0 40 CJAB Fc1ccc(-c2csc(-c3cccs3)n2)cc1F 7844730 HUCHCOGXBXGLCM-UHFFFAOYSA-N 279.336 4.817 0 40 CJAB O=C(O)c1ccccc1SCc1cccc2ccccc12 13189318 DNSZUEDZXIOKCH-UHFFFAOYSA-N 294.375 4.830 0 40 CJAB Cc1cccc(NC(=S)Nc2ccc(Cl)cc2C)c1 16213863 QCDGTZZHQPQXMY-UHFFFAOYSA-N 290.819 4.766 0 40 CJAB c1coc(CNc2nc(-c3cc4ccccc4o3)cs2)c1 21224870 XPOFLGSQNPKHMB-UHFFFAOYSA-N 296.351 4.761 0 40 CJAB CCCCN(CCCC)Cc1ccccc1Br 70138649 ULSWGIUIEXSDCL-UHFFFAOYSA-N 298.268 4.851 0 40 CJAB CSc1ccc(Oc2ccc(Cl)cc2)cc1 78220142 YOFMMEFREXQZRH-UHFFFAOYSA-N 250.750 4.854 0 40 CJAB CC(C)(C)CC(=O)c1cc(Cl)cc(F)c1Cl 381412501 TVYDRQWUWWSGPO-UHFFFAOYSA-N 263.139 4.751 0 40 CJAB COc1ccc(Cl)c(C(=O)C[C@@H](C)CC(C)(C)C)c1 575360998 ZQKAKYBLYYLAPY-LLVKDONJSA-N 282.811 4.994 0 40 CJAB C[C@]1(c2ccc3ccccc3c2)OC[C@H](c2ccccc2)O1 1685786 OMUJNHSQLKVMCJ-UXHICEINSA-N 290.362 4.801 0 40 CJAB CCCC[C@H](CC)C(=O)Nc1cccc(Cl)c1C 2057671 UYEKOERUMBUINJ-LBPRGKRZSA-N 267.800 4.803 0 40 CJAB Cc1noc(-c2ccccc2)c1C1(O)CCCCCCC1 4656173 KERLEOIXXXEECL-UHFFFAOYSA-N 285.387 4.582 0 40 CJAB O=C(c1ccc(F)cc1)n1c2ccccc2c2ccccc21 7737542 SNOQWPDDMJUOIS-UHFFFAOYSA-N 289.309 4.622 0 40 CJAB Cc1cc2c(cc1C)C(Nc1cccc(F)c1)=NC(C)(C)C2 13625697 HHXCRTJTSQBQGF-UHFFFAOYSA-N 296.389 4.636 0 40 CJAB CC[C@@H](C)c1ccc(Oc2ccc(C)cc2N)cc1 14629641 DLFSEMACMMKOEY-CYBMUJFWSA-N 255.361 4.883 0 40 CJAB Cc1cccc(O[C@@H](C)CNc2ccc(C)c(Cl)c2)c1 19737941 BGICOXPQPZJKQB-AWEZNQCLSA-N 289.806 4.836 0 40 CJAB Cc1c(F)cccc1NC(=O)Nc1cccc(C(C)C)c1 51354489 YUXLVOYXXXFEKY-UHFFFAOYSA-N 286.350 4.902 0 40 CJAB Cc1ccc2nc(Nc3nc4ccc(C)cc4s3)oc2c1 57352865 RVNCDHSDPCVMLE-UHFFFAOYSA-N 295.367 4.798 0 40 CJAB CCSc1ccc([C@H]2CCCN2Cc2ccccc2)cn1 72217111 KGJVNPVVMKQXOM-QGZVFWFLSA-N 298.455 4.531 0 40 CJAB Cc1ccc([C@@]2(O)C[C@@H]3CC[C@]2(c2ccc(C)cc2)C3)cc1 104077763 OISZKWOTIPRKQD-UIFIKXQLSA-N 292.422 4.633 0 40 CJAB CC(C)C[C@@H](N)C1(c2ccc(Cl)cc2Cl)CCC1 146146093 KZBDSUIDWXPGNE-CQSZACIVSA-N 286.246 4.789 0 40 CJAB Clc1cccc(-c2cc(-c3cccs3)no2)c1 216666760 RCTBWUTVVNVBSS-UHFFFAOYSA-N 261.733 4.724 0 40 CJAB CCOc1ccc(C(=O)Nc2ccccc2C(C)C)cc1C 223131957 REQMSCDBQMOQFN-UHFFFAOYSA-N 297.398 4.769 0 40 CJAB Clc1ccc(SCc2cnc(Cl)s2)cc1 1390462 ZYCHWJABPAJPEW-UHFFFAOYSA-N 276.213 4.742 0 40 CJAB Cc1ccc(N[C@H](c2ccc(F)cc2)[C@H]2CCCC2=O)cc1 4357811 LXMXFNJBWAQMDH-PKOBYXMFSA-N 297.373 4.657 0 40 CJAB COc1cccc(CSc2ccc(Cl)cc2)c1 6407292 RLFILZXODHKRKU-UHFFFAOYSA-N 264.777 4.641 0 40 CJAB Cc1cccc(OCCC(=O)Nc2ccccc2C(C)C)c1 6867670 KKDZBVVFSKXRFK-UHFFFAOYSA-N 297.398 4.526 0 40 CJAB C[C@]12CCCC[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)CC(=O)C[C@@H]12 13399448 UYNXNPZDSGEDON-RHNZQBAGSA-N 274.448 4.988 0 40 CJAB Cc1ccc(NC[C@H](C)Oc2ccccc2Cl)c(C)c1 19737630 PQRGEUYNDFGASP-AWEZNQCLSA-N 289.806 4.836 0 40 CJAB CCOc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1 36719676 OHRCLYDEWOMVNI-UHFFFAOYSA-N 296.288 4.683 0 40 CJAB CCCc1ccc(C(=O)c2ccccc2Cl)cc1 37356989 CFMYFZMVJQOATA-UHFFFAOYSA-N 258.748 4.524 0 40 CJAB Cc1cc2nc(-c3ccc(F)c(Cl)c3)oc2cc1C 57351593 CVSJAZKGUVZILO-UHFFFAOYSA-N 275.710 4.904 0 40 CJAB CCCC[C@@H](CC)CNC(=O)CCSc1ccccc1 59244609 PATABGKMDAMSJQ-OAHLLOKOSA-N 293.476 4.501 0 40 CJAB CC(C)Sc1ccc([C@@H]2CCCCN2C(C)C)cn1 72217502 NGZOJKZGZZGBDI-HNNXBMFYSA-N 278.465 4.518 0 40 CJAB Cc1cccc(C(C)C)c1NC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2 102445270 QRTDPWNSELFUMT-JYJNAYRXSA-N 285.431 4.883 0 40 CJAB Cc1cc(C)c(C(=O)Nc2ccc(F)c(Cl)c2)c(C)c1 133293 HXTCYDUELMUXLZ-UHFFFAOYSA-N 291.753 4.657 0 40 CJAB Clc1c(-c2ccccc2)oc2nc3ccccc3nc12 1590557 RCNHOTJDNHTKIS-UHFFFAOYSA-N 280.714 4.696 0 40 CJAB CCOP(=O)(OCC)[C@H]1C[C@H](C(C)C)CC=C1C 1714980 QOVBYJJTSUSBAI-KGLIPLIRSA-N 274.341 4.633 0 40 CJAB CCOP(=O)(Cc1coc2ccc(C)cc12)OCC 2576833 NKVYYLYMEFXHED-UHFFFAOYSA-N 282.276 4.507 0 40 CJAB Cc1ccc(NC(=O)O[C@@H](C)c2ccc(Cl)cc2)cc1 3367891 QTSCPJSFDFGYMM-LBPRGKRZSA-N 289.762 4.958 0 40 CJAB O=C(Nc1ccccc1Sc1ccccc1)C1CCCC1 10373141 JWGOKIDXKXAQPY-UHFFFAOYSA-N 297.423 4.967 0 40 CJAB O=C(CCc1ccc(Cl)cc1)Nc1cccc(Cl)c1 10404830 NNPPILSNRVZOQH-UHFFFAOYSA-N 294.181 4.565 0 40 CJAB c1ccc(-c2nc3ccccc3n2-c2ccccc2)cc1 13284223 ZLGVZKQXZYQJSM-UHFFFAOYSA-N 270.335 4.693 0 40 CJAB Cc1nc(Oc2cccc(C)c2C)cc(-c2ccccc2)n1 49597410 AMTRGYZMZPXXAK-UHFFFAOYSA-N 290.366 4.861 0 40 CJAB CCCCC[C@@H](NC)c1ccc(C(F)(F)F)cc1 95533194 GEWUHVQZBHHLJX-CYBMUJFWSA-N 259.315 4.546 0 40 CJAB Clc1ccccc1-c1nc2cc(-n3cccc3)ccc2o1 226247075 OGJYXOFMIPSFKJ-UHFFFAOYSA-N 294.741 4.939 0 40 CJAB CN(C)Cc1cccc(Sc2ccccc2Cl)c1 346553 LRJYCOXCGLJCLI-UHFFFAOYSA-N 277.820 4.553 0 40 CJAB COCn1nc(-c2ccccc2)c2c1[C@@H](C(C)C)CC[C@H]2C 387854 RCTXBCQDFZWWAD-GDBMZVCRSA-N 298.430 4.791 0 40 CJAB CC(C)(C)c1cc(CCCC(=O)O)c(C(C)(C)C)s1 497326 WQQPSSGRMXZUQH-UHFFFAOYSA-N 282.449 4.750 0 40 CJAB CC1=CCCC(C)(C)[C@@H]1C(=O)C[C@@H](C)Nc1ccccc1 509328 TUBIQJHHBVOTFD-QAPCUYQASA-N 285.431 4.829 0 40 CJAB CC[C@H](C)c1ccccc1NC(=O)c1cccc(F)c1 569027 FVORIVBJNGIKKL-LBPRGKRZSA-N 271.335 4.592 0 40 CJAB CCOc1ccc(/C=C/c2ccc(OCC)cc2)cc1 1665685 WPOMWAWPFBPBFK-AATRIKPKSA-N 268.356 4.654 0 40 CJAB CSc1ccccc1C(=O)CCc1ccc(C)c(C)c1 2517640 VWDLQGCQIRZNHS-UHFFFAOYSA-N 284.424 4.841 0 40 CJAB C[C@H](N[C@@H](C)C1C2CC3CC(C2)CC1C3)c1ccccc1 5234595 FGSYYGBILMOKEY-KFTNABNGSA-N 283.459 4.798 0 40 CJAB Cc1cc(N)ccc1Oc1cc(C)c(Cl)c(C)c1 14630549 QKIYMWDUXIJARQ-UHFFFAOYSA-N 261.752 4.640 0 40 CJAB COc1cccc(N[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)c1 20562198 WRENWCVRVNPBPP-IAOVAPTHSA-N 261.409 4.568 0 40 CJAB in-vitro Cc1cc(SC(C)(C)C)ncc1C(=O)c1ccccc1 72223861 RFIMOSIOOUQYOA-UHFFFAOYSA-N 285.412 4.512 0 40 CJAB CC(=O)c1ccnc(Oc2cc(C)ccc2C(C)(C)C)c1 94997589 KDZGNCKMDGBOHN-UHFFFAOYSA-N 283.371 4.682 0 40 CJAB Fc1ccc(Br)c(OC2CCCCCC2)c1 149507307 HXOCMPCVQHRFMW-UHFFFAOYSA-N 287.172 4.690 0 40 CJAB Cc1cc(C(=O)CCC2CCCC2)ccc1Br 304113515 HMIAJJNRFSKCQT-UHFFFAOYSA-N 295.220 4.911 0 40 CJAB CC[C@H](C(=O)c1cc(F)cc(Cl)c1)c1ccccc1 575357894 BKKFGYXZYRDPCK-HNNXBMFYSA-N 276.738 4.856 0 40 CJAB Cc1ccn2c(NC(C)(C)C)c(-c3cccs3)nc2c1 320211 RMZISRYKSUXTJQ-UHFFFAOYSA-N 285.416 4.582 0 40 CJAB CC(C)(C)c1cc2cccnc2n1Cc1cccc(F)c1 1402658 RMJNSCFBABJAKF-UHFFFAOYSA-N 282.362 4.521 0 40 CJAB Cc1cc(C)c(NC(=O)CCCc2ccccc2)c(C)c1 4691575 CBAMNYCFZXGTEL-UHFFFAOYSA-N 281.399 4.573 0 40 CJAB C[C@H](CC(=O)O)C1(C)[C@H]2CCCC[C@@H]2[C@H]2CCCC[C@@H]21 4972294 GJUYKFARMGIZHZ-SUJAAXHWSA-N 278.436 4.730 0 40 CJAB CCc1ccc(NC(=S)N[C@H](CC)c2ccccc2)cc1 6941839 KLUZGJUMLKXCGE-QGZVFWFLSA-N 298.455 4.687 0 40 CJAB Cc1ccc(C(=O)N[C@H](C)c2cc3ccccc3o2)cc1C 8237922 BSNHATJTAQKXTB-CQSZACIVSA-N 293.366 4.541 0 40 CJAB C[C@H](NC(=O)c1ccc(Cl)o1)c1cccc2ccccc12 13012658 GARYPKDVSCNYRR-NSHDSACASA-N 299.757 4.577 0 40 CJAB CCc1ccccc1NC(=S)Nc1ccc(C)cc1C 13788699 BIGWFLOCOCDMQY-UHFFFAOYSA-N 284.428 4.675 0 40 CJAB Cc1ccc(C(C)C)c(Oc2ccc(F)cc2N)c1 14629928 ODJVQUWAONZUOJ-UHFFFAOYSA-N 259.324 4.632 0 40 CJAB CC1(C)CCC2=C1CC[C@@H]1[C@@H]3CCC(=O)C=C3CC[C@H]21 17354276 QQKCHKZSXKFDDR-OAGGEKHMSA-N 270.416 4.829 0 40 CJAB O=C1C[C@@H](c2ccc(Cl)cc2Cl)Oc2ccccc21 39279099 XKGJJZNNHOGZIG-HNNXBMFYSA-N 293.149 4.700 0 40 CJAB CC(C)(C)c1ccc2c(c1)N[C@@H](c1cccc(F)c1)CO2 96531368 CHRNLSMOPUHFFO-MRXNPFEDSA-N 285.362 4.669 0 40 CJAB Cc1ccccc1-c1nc2ccc(-n3cccc3)cc2o1 216739472 QECDQNVWCGRBJN-UHFFFAOYSA-N 274.323 4.594 0 40 CJAB Cc1ccc(NC(=O)[C@H]2[C@@H](C=C(Cl)Cl)C2(C)C)cc1 41997 CMYPZTCLCLASPK-DGCLKSJQSA-N 298.213 4.525 0 40 CJAB Cc1ccc(Oc2cc(Cl)c(-c3ccccc3)nn2)cc1 1406790 IHSXDJBNCHZZBZ-UHFFFAOYSA-N 296.757 4.898 0 40 CJAB CCOP(=O)(OCC)[C@@H]1C[C@@H](C(C)C)CC=C1C 1714979 QOVBYJJTSUSBAI-UONOGXRCSA-N 274.341 4.633 0 40 CJAB CC(C)[C@@H]1CC[C@@](C)(C(=O)OC/C=C/c2ccccc2)C1 1866897 KMIWLZOYNVMFMH-FFRPFHMCSA-N 286.415 4.705 0 40 CJAB Cc1ccc(-c2csc(-c3cccs3)n2)cc1 3325118 LVEXFCNHRKKGEQ-UHFFFAOYSA-N 257.383 4.847 0 40 CJAB CCN(C(=O)/C=C/c1ccc(Cl)cc1)C1CCCCC1 4702921 MADNHQUHQSDKPJ-JLHYYAGUSA-N 291.822 4.534 0 40 CJAB Cc1ccc(-c2cn3ccc4ccccc4c3n2)s1 8816131 HMLWKSKPVRFJPO-UHFFFAOYSA-N 264.353 4.524 0 40 CJAB CCCCC(=O)Nc1cccc(-c2nc3ccccc3o2)c1 11917494 JPCWFOGSXPXAAN-UHFFFAOYSA-N 294.354 4.624 0 40 CJAB CC(C)(C)c1ccc(C(=O)CCNc2cccc(F)c2)cc1 12365017 QNWIHHRRPDVJPT-UHFFFAOYSA-N 299.389 4.808 0 40 CJAB COc1ccc2c(C)cc(Nc3cc(F)ccc3C)nc2c1 12564547 HURFPDQSUALULL-UHFFFAOYSA-N 296.345 4.743 0 40 CJAB CCc1ccc(OCCNc2ccc(F)c(Cl)c2)cc1 19738012 AGNQTXHRTHCCAN-UHFFFAOYSA-N 293.769 4.532 0 40 CJAB C[C@H](NCc1cccc2ccccc12)c1ccc(F)cc1 21818367 GSWDQORZKJSPEV-AWEZNQCLSA-N 279.358 4.830 0 40 CJAB CCOc1ccc(CNc2cc(Cl)ccc2C)cc1 22153761 SMTKNVRFLDEIIV-UHFFFAOYSA-N 275.779 4.659 0 40 CJAB CC(C)(C)c1ccc(C(=O)CCc2ccccc2)cc1 37354755 LSGNFTAICRPDTN-UHFFFAOYSA-N 266.384 4.800 0 40 CJAB Cc1ccc(-c2nc(Nc3cccnc3)sc2C)cc1 67321989 MNUHKTOADJRPKU-UHFFFAOYSA-N 281.384 4.566 0 40 CJAB CC(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1 75914590 LEUJORVNEHJZRF-UHFFFAOYSA-N 296.244 4.580 0 40 CJAB Fc1ccc(-n2c3ccccc3c3ccccc32)cc1 96937721 VCYZFGQPKNTPFI-UHFFFAOYSA-N 261.299 4.923 0 40 CJAB C1=C[C@H]2C[C@H]1[C@@]13c4ccccc4[C@@]21[C@H]1C[C@H]3c2ccccc21 104952761 ZGSWRWURLPSONH-PZEBCGAESA-N 282.386 4.666 0 40 CJAB C[C@@]12CC[C@@H]3[C@H](CC[C@@H]4CCCC[C@@]43C)[C@H]1CC(=O)C2 253591840 UYNXNPZDSGEDON-OHWFHFMLSA-N 274.448 4.988 0 40 CJAB FC(F)(F)c1cc(Cl)c(Cl)cc1Br 307403698 KYAMUJIUNUIKGO-UHFFFAOYSA-N 293.897 4.775 0 40 CJAB CCC[C@@H](C)C(=O)c1cc(Cl)cc(F)c1Cl 309494732 CSHAQNQIRXVGHM-SSDOTTSWSA-N 263.139 4.751 0 40 CJAB CCCC(CCC)C(=O)c1ccc(Cl)cc1C(=O)OC 575361718 JHNJSNKXWQEMJC-UHFFFAOYSA-N 296.794 4.526 0 40 CJAB O=C(Nc1ccc2c(c1)Cc1ccccc1-2)c1cccs1 383480 RTUFUNXXMWSNEN-UHFFFAOYSA-N 291.375 4.572 0 40 CJAB Cc1ccc2oc(-c3ccccc3)c/c(=N/C(C)C)c2c1 1805841 HVBJFXIPYRNWBO-JZJYNLBNSA-N 277.367 4.717 0 40 CJAB C[C@@H](Oc1ccccc1Cl)n1ccc2c1CCCC2 5675582 SDUACTMKEGCDAZ-GFCCVEGCSA-N 275.779 4.618 0 40 CJAB CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccccc2)cc1 5903656 AVMIAJAOFXDOSN-SDNWHVSQSA-N 279.383 4.636 0 40 CJAB in-vivo Cc1cc(Oc2cc(C(C)C)ccc2C)ccc1N 14630824 XFWAKRQUBYOOLJ-UHFFFAOYSA-N 255.361 4.801 0 40 CJAB O=C(CCc1ccc(F)cc1)Nc1cccc2ccccc12 18114361 RVBQYKBNYWIYSH-UHFFFAOYSA-N 293.341 4.550 0 40 CJAB Cc1ccc(C(=O)c2cc(Cl)cc(Cl)c2)cc1C 37363206 ZBFFWGQHBDNQHU-UHFFFAOYSA-N 279.166 4.841 0 40 CJAB Cc1cccc(Nc2nc(-c3ccc(C)c(C)c3)cs2)n1 67321710 WNPJAWJJCNGVBH-UHFFFAOYSA-N 295.411 4.874 0 40 CJAB O[C@@H](c1ccc(SC(F)(F)F)cc1)C1CCCCC1 68863859 CLORKGHLWZPEDY-CYBMUJFWSA-N 290.350 4.912 0 40 CJAB Cc1cc(C)c2nc(Cc3ccccc3)sc2c1 73635538 NGRHPPSCMIFRAZ-UHFFFAOYSA-N 253.370 4.504 0 40 CJAB CC1=CC[C@@H]([C@@H]2OC[C@@H]3C[C@@H]2C(C)=C[C@@H]3C)[C@@H](C)C1 105363641 WBKMHGSGQSVCJQ-GSLMRTNVSA-N 260.421 4.596 0 40 CJAB Cc1ccc(C(=O)c2ccc3c(c2)Cc2ccccc2-3)cc1 196197167 BARRWOJQNVNBQK-UHFFFAOYSA-N 284.358 4.797 0 40 CJAB CCSc1ccccc1NC(=O)Cc1ccc(C)cc1C 225345977 OEIYFASQDIFCDB-UHFFFAOYSA-N 299.439 4.597 0 40 CJAB CCc1ccc(OC(=O)c2ccc(C(C)(C)C)cc2)cc1 482150 QPNKWLYLZNJAGT-UHFFFAOYSA-N 282.383 4.766 0 40 CJAB COc1ccc([C@H](CCNCc2ccccc2)C(C)C)cc1 1810427 JKULGQNHTDOKGI-HXUWFJFHSA-N 297.442 4.615 0 40 CJAB biogenic CCn1c2ccccc2n2cc(-c3ccc(Cl)cc3)nc12 5285521 OLULXEWCKAFAFF-UHFFFAOYSA-N 295.773 4.629 0 40 CJAB O=C(Nc1ccc(Nc2ccccc2)cc1)[C@@H]1CC=CCC1 40017136 FPJNQHGOSOHANP-OAHLLOKOSA-N 292.382 4.725 0 40 CJAB CCc1ccc([C@@H](C)NC(=O)c2cc(C)c(C)cc2C)cc1 225653612 KXOAEAWAEFQFGK-MRXNPFEDSA-N 295.426 4.665 0 40 CJAB COc1c(Cl)cc(Cl)cc1CNc1cccc(C)c1 409118709 PWFIQVXLJBCLIQ-UHFFFAOYSA-N 296.197 4.923 0 40 CJAB Cc1ccc(COc2c(Cl)cc(C=O)cc2Cl)cc1 586153 NHTCQBBTYKWEGG-UHFFFAOYSA-N 295.165 4.693 0 40 CJAB COC(C)(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 1653036 QBQQRTIACSYTME-UHFFFAOYSA-N 278.436 4.869 0 40 CJAB Cc1ccc(NC(=O)/C=C/c2cccc(Cl)c2)c(C)c1 1952189 WXPZOWWNVSIJFW-VQHVLOKHSA-N 285.774 4.609 0 40 CJAB CCCCCc1ccc(C(=O)c2cccc(OC)c2)cc1 2574642 WJOJWPKJPIUGGU-UHFFFAOYSA-N 282.383 4.659 0 40 CJAB CCCCC[C@@H](C)NC(=O)c1ccc(Cl)cc1Cl 2765508 SGMYKVBAUBAMQR-SNVBAGLBSA-N 288.218 4.692 0 40 CJAB O=C(Nc1ccccc1)OCCC12CC3CC(CC(C3)C1)C2 4698392 MRNXYSWFMUUTMG-UHFFFAOYSA-N 299.414 4.842 0 40 CJAB c1ccc([C@@H]2CCCN2Cc2nc3ccccc3s2)cc1 57981348 BGHWDSROEMDECK-INIZCTEOSA-N 294.423 4.633 0 40 CJAB O[C@@H](c1ccccc1)c1ccc(SC2CCCCC2)nc1 72225723 GRLLYIPLUOWKFZ-SFHVURJKSA-N 299.439 4.588 0 40 CJAB [N-]=[N+]=NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1 90557467 JKGHUBCPWOLOFQ-UHFFFAOYSA-N 269.148 4.535 0 40 CJAB Cc1ccc([C@H](NCc2ccc([C@@H]3C[C@@H]3C)o2)C2CCC2)o1 541747724 ZRQXHUSCMVSDGV-JOKNJTHLSA-N 299.414 4.935 0 40 CJAB CCCCCc1ccc(C(=O)Nc2ccc(C)cc2)cc1 3012225 WRNBTZAOILXRGJ-UHFFFAOYSA-N 281.399 4.980 0 40 CJAB COc1ccc(Nc2nc(-c3ccccc3)cs2)cc1 5526864 NAVZSNBQDOGYKD-UHFFFAOYSA-N 282.368 4.562 0 40 CJAB C[C@@H](Nc1ccc(Cl)c(Cl)c1)c1ccncc1 5551425 DASPUAXJMCSULV-SECBINFHSA-N 267.159 4.562 0 40 CJAB Cc1cc2ccccc2n1Cc1cccc(Cl)c1 6626840 FOSKZLJERFKROS-UHFFFAOYSA-N 255.748 4.651 0 40 CJAB C[C@H](Nc1nc(-c2ccccc2)cs1)c1ccccc1 6671246 CPKTUCUZHKROHG-ZDUSSCGKSA-N 280.396 4.983 0 40 CJAB Cc1ccc(NC(=O)C2[C@H]3CCC=CCC[C@H]23)cc1Cl 18022314 CJWFIZGMZALGLI-KBPBESRZSA-N 289.806 4.579 0 40 CJAB CCCOc1ccc(CNc2ccc(C)c(C)c2)cc1 21505080 OWVODRPCNVMWKU-UHFFFAOYSA-N 269.388 4.704 0 40 CJAB COc1ccc(CNc2cccc(C)c2C)cc1Cl 86583639 NTCZTKSVIGHMCL-UHFFFAOYSA-N 275.779 4.578 0 40 CJAB Cc1ccccc1/N=c1\scc(C)n1-c1ccccc1C 100502304 PACYINKYRRHTIR-HNENSFHCSA-N 294.423 4.696 0 40 CJAB Cc1ccc2ccccc2c1[C@@H](O)c1ccccc1Cl 160995260 ZCMAABOHVSKYAP-SFHVURJKSA-N 282.770 4.883 0 40 CJAB Cc1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)cc1C 288352 QLWMFWQFPHBJKQ-UHFFFAOYSA-N 294.181 4.863 0 40 CJAB CCc1c(C)nc2ccc(Br)cc2c1Cl 291372 MIKLUCIWYBHFAU-UHFFFAOYSA-N 284.584 4.522 0 40 CJAB CCc1cc2c(cc1[C@H](C)N)C(C)(C)CCC2(C)C 1782424 DZUSPCJSCLMDOC-LBPRGKRZSA-N 259.437 4.618 0 40 CJAB CCC(=O)Oc1c(Cl)cc(Cl)cc1-c1ccccc1 1867097 UVPPWCMAZXXRAI-UHFFFAOYSA-N 295.165 4.976 0 40 CJAB C[C@H]1CC[C@](C)(COC(=O)/C=C/c2ccccc2)C1(C)C 3846139 DRXRWHPQFAJDFQ-UZTGREDQSA-N 286.415 4.705 0 40 CJAB Cc1ccc(C)c(NC(=O)Nc2cc(C)ccc2C)c1 6426336 JYMUMGWJQPDUIL-UHFFFAOYSA-N 268.360 4.564 0 40 CJAB C[C@]12CC[C@@H]3[C@H](CC=C4CCCC[C@@]43C)[C@H]1C[C@@H](F)C2=O 38879926 VHZXNQKVFDBFIK-BBNZPBLFSA-N 290.422 4.856 0 40 CJAB Cc1nnc([C@H](C)Nc2cccc(-c3sccc3C)c2)o1 79030550 UGLIYLUSQBBTQD-NSHDSACASA-N 299.399 4.588 0 40 CJAB O=C(COc1ccccc1)c1ccccc1-c1ccccc1 575242671 FDHKCWRXCUIIME-UHFFFAOYSA-N 288.346 4.615 0 40 CJAB CCC[C@H](C)C(=O)c1ccc(Cl)cc1C(F)(F)F 575361078 PWNBQDCVBOPXQC-QMMMGPOBSA-N 278.701 4.978 0 40 CJAB Clc1ccc(N2Cc3ccccc3C2)c(Cl)c1 559672 QTYUSZHTEJPZML-UHFFFAOYSA-N 264.155 4.514 0 40 CJAB CCC(C)(C)c1ccc(Oc2cccc(C(=O)O)c2)cc1 1586330 JFXXHIZGJDHSSF-UHFFFAOYSA-N 284.355 4.865 0 40 CJAB in-vitro CCCCCN(C=C(C)C)P(=O)(OCC)OCC 3098730 LAESPGTUIBOSAV-UHFFFAOYSA-N 277.345 4.583 0 40 CJAB CCc1ccccc1NC(=S)Nc1cc(C)ccc1F 6946361 SXMKUBWOEIIIIA-UHFFFAOYSA-N 288.391 4.505 0 40 CJAB CCc1ccccc1Oc1ccc(N)cc1C(F)(F)F 14630224 HBTZQNLFDITASZ-UHFFFAOYSA-N 281.277 4.642 0 40 CJAB Cc1cc(NC(=O)Nc2ccc(C)c(Cl)c2)ccc1F 44845219 GEJKWKXUJMYIHH-UHFFFAOYSA-N 292.741 4.740 0 40 CJAB Nc1ccc2nc(-c3ccc(-c4ccccc4)cc3)oc2c1 70461302 AOYZQJNASXKMQD-UHFFFAOYSA-N 286.334 4.744 0 40 CJAB CC(=O)c1ccc(OCc2c(C)cc(C)cc2C)cc1F 78530483 XEYZMESCXZGWSQ-UHFFFAOYSA-N 286.346 4.533 0 40 CJAB in-vitro CC[C@H](C)C(=O)Nc1c(C(C)C)cccc1C(C)C 365362 YGVXOCIIHNEWQK-ZDUSSCGKSA-N 261.409 4.918 0 40 CJAB C[C@H]1NC2(CCCCC2)CC(C)(C)c2ccccc21 1322338 DHJGTZXBHHFZQG-CQSZACIVSA-N 257.421 4.721 0 40 CJAB biogenic CN(C)c1ccc(CSc2ccc(Cl)cc2)cc1 1688801 VSUBVIKLKNWUKN-UHFFFAOYSA-N 277.820 4.698 0 40 CJAB Cc1ccc(C)c(CCC(=O)c2cccc(Cl)c2)c1 2517540 UCVLNFFAIKXADM-UHFFFAOYSA-N 272.775 4.772 0 40 CJAB Cc1ccc(C(c2ccc(C)o2)c2ccc(C)o2)cc1 3848481 STNVVESTWSVCCE-UHFFFAOYSA-N 266.340 4.978 0 40 CJAB biogenic CCCC[C@@H](CC)C(=O)Nc1ccccc1C(F)(F)F 4691119 JEKYQCMOACNJEH-LLVKDONJSA-N 287.325 4.860 0 40 CJAB Cc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)c(C)c1 5558617 CWHOVHOKUVOEKL-UHFFFAOYSA-N 293.288 4.575 0 40 CJAB CC(=O)Nc1ccccc1OCc1ccc(C(C)(C)C)cc1 6231737 IMKGTOIMLIHTDH-UHFFFAOYSA-N 297.398 4.522 0 40 CJAB C[C@H](CC(=O)Nc1ccc2ccccc2c1)c1ccccc1 8983310 DJEBFOIUJQQSFW-OAHLLOKOSA-N 289.378 4.972 0 40 CJAB CCc1ccc([C@H](C)N[C@H](C)c2cccc(OC)c2)cc1 37508156 FOAADCHFMZCXGB-LSDHHAIUSA-N 283.415 4.669 0 40 CJAB Cc1ncc(CNc2ccc3c(c2)Cc2ccccc2-3)s1 37797010 SYDBBUKEIKWNIE-UHFFFAOYSA-N 292.407 4.635 0 40 CJAB C[C@H](N[C@@H](C)c1ccco1)c1ccc(-c2ccncc2)cc1 89904934 MOZVILZANQEPJC-GJZGRUSLSA-N 292.382 4.753 0 40 CJAB Cc1cc(C(=O)C[C@@H](C)CC(C)(C)C)ccc1F 94073461 MIOWSVOEPXXRSC-LLVKDONJSA-N 250.357 4.779 0 40 CJAB CC[C@@H](C(=O)c1ccccc1OC(C)C)c1ccccc1 169272450 WDXNSHGEGGVTHK-MRXNPFEDSA-N 282.383 4.850 0 40 CJAB Cc1cc(C)c(C(=O)Nc2ccc(Cl)cc2C)cc1C 225640900 WXSZVTVZPIPFTM-UHFFFAOYSA-N 287.790 4.826 0 40 CJAB CCC[C@@H](C)C(=O)c1ccccc1-c1ccccc1 575357453 DCBAFNHSQAPYRW-CQSZACIVSA-N 252.357 4.973 0 40 CJAB COc1ccc2c(c1)C=Cc1ccc(Cl)cc1N2 1555767 KIWJDFJUIBHKNR-UHFFFAOYSA-N 257.720 4.576 0 40 CJAB O=C(CCc1ccc(Cl)cc1)c1cc(F)c(F)c(F)c1 2517310 WEAMBDUQMHMWJW-UHFFFAOYSA-N 298.691 4.573 0 40 CJAB CCCCCc1ccc(NC(=O)c2ccc(C)cc2)cc1 3848675 NHGGFPRDODZWBI-UHFFFAOYSA-N 281.399 4.980 0 40 CJAB biogenic Cc1ccc(C)c2c1[nH]c1ccc(Br)cc12 4089529 MWEGTFNWJSDBSW-UHFFFAOYSA-N 274.161 4.700 0 40 CJAB CC[C@@H](C)c1ccccc1NC(=O)[C@H](C)Oc1ccccc1 4666322 ZUBRCROIEYWGMF-CABCVRRESA-N 297.398 4.606 0 40 CJAB CCCCCC[C@H](C)NC(=O)/C=C/c1ccccc1Cl 4675699 VWKLGHZAQCVNBO-FNDVETGQSA-N 293.838 4.828 0 40 CJAB Clc1ccc(COc2ccc(Br)cc2)cc1 5569687 KRHOOFVDOQRUEN-UHFFFAOYSA-N 297.579 4.682 0 40 CJAB C(=C/c1ccccn1)\c1ccc(/C=C/c2ccccn2)cc1 5594476 WQOWWVOKDZZKCN-PHEQNACWSA-N 284.362 4.817 0 40 CJAB Cc1cccc(NC(=S)N[C@@H](C)c2cc(C)ccc2C)c1 6967533 AAURSYXQJAMVOA-HNNXBMFYSA-N 298.455 4.659 0 40 CJAB CSc1ccc(CNC2CCCCCCC2)cc1 7523572 IYJKZVPTZCZPGL-UHFFFAOYSA-N 263.450 4.611 0 40 CJAB Cc1cccc(C(=O)c2cc(Cl)ccc2Cl)c1 37378230 NANZZOAHEOHARF-UHFFFAOYSA-N 265.139 4.533 0 40 CJAB O=C(c1ccc(F)c(Cl)c1)c1c(F)cccc1Cl 95916161 XWHMGQFHTCGJTJ-UHFFFAOYSA-N 287.092 4.503 0 40 CJAB Fc1ccc2nc(Cl)c(Cc3ccccc3)cc2c1 96675825 MNLJIJLDTKFEDQ-UHFFFAOYSA-N 271.722 4.618 0 40 CJAB CCCCNC(=O)c1ccc(CSc2ccccc2)cc1 301150670 XZRQGCXTHDICPN-UHFFFAOYSA-N 299.439 4.509 0 40 CJAB Cc1ccc(SC(F)(F)[C@@H](F)C(F)(F)F)cc1 1578355 KKVIWURNVWFMKO-QMMMGPOBSA-N 274.229 4.580 0 40 CJAB CCC(=O)Oc1ccc(C(C)(C)CC(C)(C)C)cc1 1848594 OOOVJAIDOOWQFJ-UHFFFAOYSA-N 262.393 4.716 0 40 CJAB CCc1ccc(C(=O)Nc2ccccc2C(C)C)cc1 3369890 UUBCZTUTQWKBHG-UHFFFAOYSA-N 267.372 4.625 0 40 CJAB CCCC[C@@H](CC)C(=O)Nc1cccc(C(F)(F)F)c1 5466805 OEDSSAZIZRHKEL-LLVKDONJSA-N 287.325 4.860 0 40 CJAB Cc1ccc(N)c(Oc2ccc(Cc3ccccc3)cc2)c1 14629794 VUFRCIVPZGNVPS-UHFFFAOYSA-N 289.378 4.960 0 40 CJAB Cc1ccc(C(=O)N[C@H](CC(C)C)c2ccccc2)cc1 20107779 JILJLDABFZTRGF-GOSISDBHSA-N 281.399 4.512 0 40 CJAB Cc1cc(NC(=S)Nc2cccc(Cl)c2)ccc1F 71326138 NQTMAWSAFGHTGV-UHFFFAOYSA-N 294.782 4.596 0 40 CJAB c1ccc2c(CNCc3ccc4c(c3)CCC4)csc2c1 95377718 MAOQABKDDRDNDN-UHFFFAOYSA-N 293.435 4.680 0 40 CJAB Fc1ccc(SCc2c(F)cccc2Cl)cc1 95733202 XJHSDMLLHQAQMD-UHFFFAOYSA-N 270.731 4.911 0 40 CJAB c1ccc(C2(c3ccccc3)N=N[C@H]3[C@H]4CC[C@@H](C4)[C@H]32)cc1 103750737 KMGIZFUYWMDNIG-SAKMYQHLSA-N 288.394 4.811 0 40 CJAB CCc1ccc(CC(=O)Nc2ccccc2C(C)C)cc1 224387657 ATPBYDNLWMUPKB-UHFFFAOYSA-N 281.399 4.554 0 40 CJAB CC[C@@H](C)c1ccc(NC(=O)[C@@H]2C[C@@H]2c2ccccc2)cc1 4894252 LQAASMHLCRDQTP-NIKGAXFTSA-N 293.410 4.942 0 40 CJAB Cc1cc2ccccc2n1Cc1ccccc1Cl 6044210 DHSITAYAFZMDOY-UHFFFAOYSA-N 255.748 4.651 0 40 CJAB c1ccc2c(NCc3cccc4[nH]ccc34)cccc2c1 15423621 YRFROKMOWCMURV-UHFFFAOYSA-N 272.351 4.933 0 40 CJAB COc1ccccc1CNc1ccc(Cl)cc1Cl 21510374 DSMQADXEMRRWRV-UHFFFAOYSA-N 282.170 4.614 0 40 CJAB C[C@@H](NCc1cccc2ccccc12)c1ccc(F)cc1 21818365 GSWDQORZKJSPEV-CQSZACIVSA-N 279.358 4.830 0 40 CJAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)NC1CCCCC1 35193770 PDDIETGPTXAEPC-VNQPRFMTSA-N 281.440 4.506 0 40 CJAB Cc1nc(C(C)C)sc1C(=O)NC(C)(C)CC(C)(C)C 65405193 IHVNAWXLGJUCDD-UHFFFAOYSA-N 296.480 4.520 0 40 CJAB Cc1cc(CS[C@H](C)c2ccc(OC(F)F)cc2)no1 67993310 WJCUEXIWBZTHIG-SNVBAGLBSA-N 299.342 4.579 0 40 CJAB CC(C)N1CCCC[C@H]1c1ccc(Oc2ccccc2)nc1 72212160 LHZCJSFFHMFFPL-SFHVURJKSA-N 296.414 4.809 0 40 CJAB Fc1ccc(CSc2cccc(Cl)c2)cc1F 95733495 FKXFZXOPWXESNO-UHFFFAOYSA-N 270.731 4.911 0 40 CJAB CC(C)c1ccc(Nc2ccc(CN(C)C)cc2)cc1 95869778 UKQUAYWOCMPZOJ-UHFFFAOYSA-N 268.404 4.615 0 40 CJAB O=C(NC1CCCCCCC1)c1ccc2ccccc2c1 326670 QDPXJUVGGAJNOM-UHFFFAOYSA-N 281.399 4.683 0 40 CJAB CCCCC[C@@]1(CC)OCC(C)(C)[C@@H](C(C)C)O1 1677993 FZFHEBITETYQSD-ZBFHGGJFSA-N 256.430 4.771 0 40 CJAB Cc1ccc(/C=C/C(=O)Nc2ccccc2C(C)C)cc1 1937348 WIWKTPVBUWLXEH-OUKQBFOZSA-N 279.383 4.770 0 40 CJAB C[C@@H](CCCN(C)C)[C@@H](Cc1ccccc1)c1ccccc1 2049869 KYAKSESTNXAPNO-GHTZIAJQSA-N 295.470 4.991 0 40 CJAB O=C(Oc1ccc(-c2ccccc2)cc1)C1[C@@H]2CCCC[C@@H]12 3141734 YSVFQFFDUCXNEI-QZTJIDSGSA-N 292.378 4.695 0 40 CJAB CCCCn1c(=S)[nH]c2cc(C(F)(F)F)ccc21 3888500 NQUSORDPVAMVKK-UHFFFAOYSA-N 274.311 4.518 0 40 CJAB CC[C@H](C)c1ccc2oc(-c3ccc(C)c(N)c3)nc2c1 5333350 QXMTZZDHFZAHRG-NSHDSACASA-N 280.371 4.899 0 40 CJAB C[C@H](NCc1c(Cl)cccc1Cl)c1ccccc1 19878727 SLHBVJNLPFZRJQ-NSHDSACASA-N 280.198 4.844 0 40 CJAB Nc1ccccc1-c1csc(-c2ccc(Cl)cc2)n1 38478304 SLRQMURNOKOKSZ-UHFFFAOYSA-N 286.787 4.713 0 40 CJAB Fc1c(C(F)(F)F)cccc1C(F)(F)c1ccccc1 66330570 SIFCKSPXFPKUIW-UHFFFAOYSA-N 290.206 4.985 0 40 CJAB CCCN1CCC[C@H]1c1cccnc1SC(C)(C)C 72217423 CJBCXWJETZSYQR-AWEZNQCLSA-N 278.465 4.519 0 40 CJAB CCCCCOc1c(C)cc(Br)cc1C 95915458 WQIVRMIOJQGPAB-UHFFFAOYSA-N 271.198 4.635 0 40 CJAB CCCCc1ccc(NC(=O)c2cccc(C)c2)cc1 1909376 MKXHIKSYASNGGS-UHFFFAOYSA-N 267.372 4.590 0 40 CJAB CCCCCCC(=O)Nc1c(CC)cccc1CC 2086256 MHBPTIDDOJZTFY-UHFFFAOYSA-N 261.409 4.720 0 40 CJAB FC(F)(F)c1ccc(NC(=S)Nc2ccccc2)cc1 3156936 FHXVZMCYCRLYJL-UHFFFAOYSA-N 296.317 4.514 0 40 CJAB Cc1[nH]c2ccccc2c1-c1nc(N2CCCC2)sc1C 8276953 HCJJJXYMUFVOGP-UHFFFAOYSA-N 297.427 4.508 0 40 CJAB CCCc1sc(C)nc1-c1ccc(Cl)cc1 32131490 HSJQVUOATITWRE-UHFFFAOYSA-N 251.782 4.724 0 40 CJAB CSc1ccc(C(=O)c2cc(C)c(C)cc2C)cc1 95917376 IPCLLJZHLGWKLW-UHFFFAOYSA-N 270.397 4.565 0 40 CJAB COc1cc(C)c(C(=O)Nc2ccccc2C)cc1C(C)C 225654870 ZJQIBGOWHWTEIW-UHFFFAOYSA-N 297.398 4.688 0 40 CJAB Cc1cccc(Cl)c1C(=O)CCC1CCCC1 575361721 JPDNWSKJVSBYRI-UHFFFAOYSA-N 250.769 4.802 0 40 CJAB CC(C)C[C@H](N)C1(c2cc(Cl)ccc2Cl)CCC1 1772714967 UTNMBNFINYBWJL-AWEZNQCLSA-N 286.246 4.789 0 40 CJAB Cc1ccc(-n2nc(C)c(Sc3ccccc3)c2C)cc1 344722 QHGYWRKAQQUQEE-UHFFFAOYSA-N 294.423 4.949 0 40 CJAB Cc1ccc(C)c(NC(=O)c2cccc(C(F)(F)F)c2)c1 385235 JLBBPQCOVPTZLW-UHFFFAOYSA-N 293.288 4.575 0 40 CJAB CC(C)=C[C@@H]1[C@H](C(=O)Sc2ccccc2)C1(C)C 1665513 RVAOMIQVTAXYGR-ZIAGYGMSSA-N 260.402 4.544 0 40 CJAB CCCCCCC(=O)NC(c1ccccc1)c1ccccc1 6041085 UCBFCKFDGDSLML-UHFFFAOYSA-N 295.426 4.863 0 40 CJAB Cc1ccc(Oc2ccc(N)c(C(F)(F)F)c2)c(C)c1 14630357 FNOOQJWXJFJPSC-UHFFFAOYSA-N 281.277 4.697 0 40 CJAB Nc1ccccc1COc1ccc(-c2ccccc2)cc1 36230456 KERYOZGZGYQVTP-UHFFFAOYSA-N 275.351 4.515 0 40 CJAB Cc1ccc(/C=C/C(=O)N[C@@H](C)c2ccc(C)c(C)c2)cc1 59351158 GPMQXNUCPRCMDR-JICACKBISA-N 293.410 4.502 0 40 CJAB CCCCN1CCC[C@@H]1c1cccnc1Oc1ccccc1 72212204 IMBSPSALPZPSSJ-GOSISDBHSA-N 296.414 4.811 0 40 CJAB Cc1occc1S[C@@H](C)c1nnc(-c2cccs2)o1 131500825 FGNQQCDTTUOMBD-VIFPVBQESA-N 292.385 4.553 0 40 CJAB CCCOc1ccc(CNc2ccc(C)cc2C)cc1OC 32184963 UAKDURGZTDDLGT-UHFFFAOYSA-N 299.414 4.713 0 40 CJAB CC(C)c1noc([C@H](C)SCc2cccc(Cl)c2)n1 59830853 IVWXXCKOCSYEIO-JTQLQIEISA-N 296.823 4.841 0 40 CJAB Cc1ccc(NC(=S)Nc2ccc(F)c(C)c2)cc1C 71326107 FQYXJUCARULIMN-UHFFFAOYSA-N 288.391 4.560 0 40 CJAB C[C@@H]1Cc2[nH]c3c(Br)cccc3c2[C@@H](C)C1 83728966 DTNMHGZLRVVLFG-IUCAKERBSA-N 278.193 4.616 0 40 CJAB Cc1ccc([C@@H](C)NC(=O)c2cc(C)c(C)cc2C)c(C)c1 225646621 ZYAHKTMKYHHJJV-QGZVFWFLSA-N 295.426 4.720 0 40 CJAB Cc1ccc([C@@H](O)c2ccc3c(c2)Cc2ccccc2-3)cc1 226296328 RMKIOPKZMRLFMP-OAQYLSRUSA-N 286.374 4.648 0 40 CJAB OCc1c(OCc2ccc(Cl)cc2)ccc2ccccc12 575332 JLLJXOBCFVLQFN-UHFFFAOYSA-N 298.769 4.565 0 40 CJAB Cc1ccc(SCC(=O)Nc2c(C)cccc2C)cc1C 3605494 IUGVYLNDYNNVDT-UHFFFAOYSA-N 299.439 4.651 0 40 CJAB Cc1cc(C)c(NC(=O)c2ccccc2C)c(Cl)c1 5815672 AVRHXWCIWSSSIS-UHFFFAOYSA-N 273.763 4.518 0 40 CJAB Cc1cc2nc(SC3CCCCC3)c3ccccc3n2n1 7737821 QQDVXFGWVDAHOL-UHFFFAOYSA-N 297.427 4.616 0 40 CJAB CC1=Nc2c(-c3ccccc3)c(C)nn2[C@H](c2ccco2)C1 8570232 BZDDAFAPOKRTIE-HNNXBMFYSA-N 291.354 4.537 0 40 CJAB CCc1cc2c(Nc3cccc(Cl)c3)ncnc2s1 12131500 KBPAWOCWRFONBU-UHFFFAOYSA-N 289.791 4.651 0 40 CJAB Cc1ccc(F)c(NC(=S)Nc2ccc(Cl)cc2)c1 13840243 ZADLXFLZVBOWFI-UHFFFAOYSA-N 294.782 4.596 0 40 CJAB CC(=O)Nc1cccc(-c2nc3cc(C(C)C)ccc3o2)c1 14257942 XJWZOEBQSZWEDW-UHFFFAOYSA-N 294.354 4.577 0 40 CJAB Cc1cc(C)c(C(=O)c2ccc(F)c(Cl)c2)cc1C 86494109 GBUVGVWGDIYAPN-UHFFFAOYSA-N 276.738 4.635 0 40 CJAB CC(C)C1=CC2=CC[C@H]3[C@@](C)(CCC[C@@]3(C)N)[C@H]2CC1 242701532 WGUAVOHEVMETEV-CADBVGFASA-N 273.464 4.833 0 40 CJAB Cc1c(C(=O)[C@H](C)Cl)sc2ccc(Cl)cc12 382729057 SSTMWOSWMWECHB-ZETCQYMHSA-N 273.184 4.673 0 40 CJAB CC[C@@H](C)C(=O)c1ccc(-c2ccccc2)c(F)c1 575357322 GDVZSFBFDSQHHW-GFCCVEGCSA-N 256.320 4.722 0 40 CJAB CCCC1CCC(C2CCC(CC(=O)O)CC2)CC1 353518 PSPVPJKUSJCOQB-UHFFFAOYSA-N 266.425 4.874 0 40 CJAB Cc1cccc(C)c1NC(=O)[C@H](C)SCc1ccccc1 379168 LPGXNQXNTZRNOD-HNNXBMFYSA-N 299.439 4.564 0 40 CJAB Cc1ccn2c(NCCC(C)C)c(-c3ccccc3)nc2c1 417130 WMPORGYWKUUZQS-UHFFFAOYSA-N 293.414 4.768 0 40 CJAB C(=C/c1ccc2ccccc2n1)\c1cnn(-c2ccccc2)c1 7366925 COUQPOQBFFQRNX-ZRDIBKRKSA-N 297.361 4.591 0 40 CJAB CCCCCC[C@H](C)Oc1c(N)cccc1Cl 8730294 MRIJRNGFNVGKEO-NSHDSACASA-N 255.789 4.660 0 40 CJAB Cc1ccc(CCC(=O)Nc2ccc(C)c(Cl)c2)cc1 10329536 NQFGRABTYODJFW-UHFFFAOYSA-N 287.790 4.528 0 40 CJAB O=C(CC1CCCC1)Nc1ccc2c(c1)-c1ccccc1C2 12681902 CYKWVDGMJJQVNP-UHFFFAOYSA-N 291.394 4.777 0 40 CJAB CCCC[C@@]1(C)Nc2ccccc2-c2nc3ccccc3n21 13477857 NHGLRJZOSKWTRG-IBGZPJMESA-N 291.398 4.992 0 40 CJAB CCc1nc2c(c(=S)[nH]1)C1(CCCC1)Cc1ccccc1-2 13686325 YLEWYDPCWTZSBL-UHFFFAOYSA-N 296.439 4.736 0 40 CJAB c1ccc(C[C@]2(c3ccccc3)OCc3ccccc32)cc1 17014711 NGYABZQFADLQKB-OAQYLSRUSA-N 286.374 4.703 0 40 CJAB Oc1ccc([C@@H](C2CC2)[C@@H](c2ccc(O)cc2)C2CC2)cc1 17289570 RSESOTXURNZNRM-WOJBJXKFSA-N 294.394 4.785 0 40 CJAB Cc1ccc(C(=O)c2ccc(Cl)cc2)cc1Cl 43210088 QNVLVAUNMVUCJK-UHFFFAOYSA-N 265.139 4.533 0 40 CJAB CCCOc1ccc(-c2nc3ccccc3s2)cc1 220705791 DDOBKAYUZBMUAZ-UHFFFAOYSA-N 269.369 4.752 0 40 CJAB C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)CCC[C@H]12 253617237 DJTOLSNIKJIDFF-CYAHPCQSSA-N 276.464 4.780 0 40 CJAB CCCCC1CCC(C(=O)NC[C@H]2CCC[C@H](C)C2)CC1 1528280178 MVKBWSRQMWIDCT-NALMEZQBSA-N 293.495 4.926 0 40 CJAB CCOC(=O)c1[nH]c(C)c(-c2ccc(C(C)(C)C)cc2)c1C 1857793351 XUXUFYBXXBGEMA-UHFFFAOYSA-N 299.414 4.773 0 40 CJAB C[C@H](Sc1nc2ccc(N)cc2s1)c1ccccc1 80079 OZRIVGYBUYILEO-JTQLQIEISA-N 286.425 4.732 0 40 CJAB O=C(c1ccc(Cl)cc1)c1c[nH]cc1-c1cccc(F)c1 3105306 NCHIAYIGTBYUPI-UHFFFAOYSA-N 299.732 4.705 0 40 CJAB C=Cn1c(C(=O)C(F)(F)F)ccc1-c1ccc(Cl)cc1 5631414 OHQVRFCQSDHECI-UHFFFAOYSA-N 299.679 4.654 0 40 CJAB S=c1[nH]c(C23CC4CC(CC(C4)C2)C3)nc2ccccc12 6080228 SEXAQDJTRGJWLU-UHFFFAOYSA-N 296.439 4.760 0 40 CJAB Cc1ccc([C@@H](C)NC(=S)Nc2ccc(C)c(C)c2)cc1 6966389 BBCWKYKTDUXFRY-OAHLLOKOSA-N 298.455 4.659 0 40 CJAB Cc1cccc(C(=O)Nc2ccc(OC3CCCC3)cc2)c1 10542612 VLBPPEZJJDJMJL-UHFFFAOYSA-N 295.382 4.569 0 40 CJAB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1O[P@@](C)(=O)c1ccccc1 15776310 ZNQDMJRMEZAERY-DFYYWFRZSA-N 294.375 4.697 0 40 CJAB CC(C)C[C@H](NCc1ccccc1)c1ccccc1 19899557 NZGCWDDZVYSCMS-SFHVURJKSA-N 253.389 4.564 0 40 CJAB C[C@H](NC(=O)c1cc2cc(Cl)ccc2o1)c1ccccc1 20887393 QFUWQCPNHSFEKN-NSHDSACASA-N 299.757 4.577 0 40 CJAB Cc1ccc([C@@H](O)c2ccc(Cl)cc2Cl)c(C)c1 40245793 ANVBJPPJPDODPR-OAHLLOKOSA-N 281.182 4.692 0 40 CJAB O=Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1Cl 41127209 ZJSCXXXWBWATQL-UHFFFAOYSA-N 292.121 4.614 0 40 CJAB CC(C)CCOCC1(c2ccc(Br)cc2)CC1 96515636 MBMUTMSWUABJPM-UHFFFAOYSA-N 297.236 4.543 0 40 CJAB CCc1cccc(C)c1NC(=O)N1CCCC[C@@H]1C(C)C 97101068 REGDTLQJTMGTQH-MRXNPFEDSA-N 288.435 4.600 0 40 CJAB CC[C@H](C(=O)c1ccccc1Cl)c1ccccc1 164193843 UKUFONHPIGADDF-ZDUSSCGKSA-N 258.748 4.717 0 40 CJAB Cc1cc(C)c(C(=O)Nc2cccc(Cl)c2C)cc1C 225641001 QSNUTAIPSHJPQC-UHFFFAOYSA-N 287.790 4.826 0 40 CJAB CC[C@H](C(=O)c1ccc(Cl)cc1F)c1ccccc1 229341890 BAMYMAADCPUROO-ZDUSSCGKSA-N 276.738 4.856 0 40 CJAB O=C(c1cc(F)cc(C(F)(F)F)c1)C1CCCCC1 575360464 DQRLJMHIMVXEHL-UHFFFAOYSA-N 274.257 4.608 0 40 CJAB Cc1cc2c(cc1C)CN(c1cccc(C(F)(F)F)c1)C2 559677 FXQITFUTBSTFNK-UHFFFAOYSA-N 291.316 4.842 0 40 CJAB Cc1cccc(OC(=O)Cc2cccc3ccccc23)c1C 1006424 NXJKMIWWEHSAMX-UHFFFAOYSA-N 290.362 4.605 0 40 CJAB ClC1=C(Cl)C2c3ccccc3C1c1ccccc12 1712285 HIRMTAWIJMQROO-UHFFFAOYSA-N 273.162 4.967 0 40 CJAB CSc1ccc(CCC(=O)c2ccccc2Cl)cc1 2516671 CTOYBEXIDDSUGW-UHFFFAOYSA-N 290.815 4.877 0 40 CJAB CCc1cccc(C)c1NC(=O)C[C@H](C)c1ccccc1 3325121 VBTTXUWFMQRHDL-HNNXBMFYSA-N 281.399 4.690 0 40 CJAB COc1ccc2c(c1)CCC1=C2CC[C@]2(C)C(=O)CCC[C@@H]12 4895967 CDCUHRTZLOKMFC-ICSRJNTNSA-N 296.410 4.564 0 40 CJAB biogenic,in-vitro Cc1ccc2c(CC(=O)Nc3c(C)cccc3C)coc2c1 6809910 OYCXHAAQRPURHJ-UHFFFAOYSA-N 293.366 4.539 0 40 CJAB O=C(CCCc1cccs1)Nc1cccc2c1CCCC2 12745480 ZHHGHLLYEVMWJH-UHFFFAOYSA-N 299.439 4.588 0 40 CJAB O=C(O)c1ccccc1-c1ccc(-c2ccccc2)cc1 34110157 AWIAIQKTCVOCAG-UHFFFAOYSA-N 274.319 4.719 0 40 CJAB O[C@H](c1ccc(Cl)cc1)c1cccc2ccccc12 38815819 RLMXIAWKRBIMQA-QGZVFWFLSA-N 268.743 4.575 0 40 CJAB CC(C)CN(C)C(=O)/C=C/c1ccc(-c2ccccc2)s1 58003431 GZTGZBXGQLFFQB-ZRDIBKRKSA-N 299.439 4.543 0 40 CJAB Fc1ccc(-c2nc3ccccc3n2-c2ccccc2)cc1 76046745 IXJYNVUQHFCCSD-UHFFFAOYSA-N 288.325 4.832 0 40 CJAB CC(C)c1cc2c(cc1C=O)C(C)(C)CCC2(C)C 1758710 OBANEOULJQXIQV-UHFFFAOYSA-N 258.405 4.972 0 40 CJAB Oc1cccc(CNc2ccc(Oc3ccccc3)cc2)c1 8436275 XEBWMQCUFZUMGJ-UHFFFAOYSA-N 291.350 4.797 0 40 CJAB CCCCCN(CCCCC)C(=O)NC1CCCCC1 17008899 HVJVJYWAXLTBQV-UHFFFAOYSA-N 282.472 4.711 0 40 CJAB C[C@@H](NCc1c(Cl)cccc1Cl)c1ccccc1 19878726 SLHBVJNLPFZRJQ-LLVKDONJSA-N 280.198 4.844 0 40 CJAB Cc1cccc(N(C)c2cc(Br)ccc2F)c1 95915630 MUJKOPFOGJLKBF-UHFFFAOYSA-N 294.167 4.665 0 40 CJAB O=C(c1cc(F)cc(Cl)c1)c1c(F)cccc1Cl 95916194 NRMWGBHSKIHRJG-UHFFFAOYSA-N 287.092 4.503 0 40 CJAB CC[C@H](C(=O)c1cccc(OC(F)F)c1)c1ccccc1 575361290 WUZQUCMIMKXAEY-HNNXBMFYSA-N 290.309 4.665 0 40 CJAB Clc1cc(Cl)cc(NCc2ccccc2)c1 572222 ZEVWDRCYBSDBGU-UHFFFAOYSA-N 252.144 4.606 0 40 CJAB CC1(C)Cc2cc3ccccc3nc2-c2ccccc21 1843009 XNQXWSILQMRIMC-UHFFFAOYSA-N 259.352 4.736 0 40 CJAB C[C@@H]1CC[C@](C)(COC(=S)Nc2ccccc2)C1(C)C 4235357 WSCQPJOIYBRJQZ-CXAGYDPISA-N 291.460 4.862 0 40 CJAB biogenic C1=C[C@H]2C=Cc3nc(-c4ccco4)c4c(c3[C@H]2C=C1)CCC4 5014843 KQXXVPMBGOZKGW-KBPBESRZSA-N 287.362 4.683 0 40 CJAB CCCCOc1ccc(C(=O)Nc2ccc(CC)cc2)cc1 5615100 PTSSVYXFBQKKKE-UHFFFAOYSA-N 297.398 4.680 0 40 CJAB CCc1cccc(C)c1NC(=O)CCC1CCCCC1 6168957 NDMGTHRDQOYXJN-UHFFFAOYSA-N 273.420 4.856 0 40 CJAB Cc1ccc(CSc2nc3ccccc3o2)c(C)c1 16284754 FUFMMTSFPLSFAD-UHFFFAOYSA-N 269.369 4.737 0 40 CJAB Cc1ccc2oc(/C=C/c3ccc(Cl)cc3)nc2c1 38526765 UTZKJDPSSYRTTH-WEVVVXLNSA-N 269.731 4.960 0 40 CJAB Cc1cccc(-c2ccc(Br)cc2)c1C 95730493 FSEFSWUFIQQJAY-UHFFFAOYSA-N 261.162 4.733 0 40 CJAB Cc1cc(C)c([C@@H](C)NC(=S)Nc2ccccc2)cc1C 223395685 BHUFNRAYFFBVEV-OAHLLOKOSA-N 298.455 4.659 0 40 CJAB CCCC(CCC)OC(=O)Nc1cccc(Cl)c1 1655936 XWBVWNYVNDGFHQ-UHFFFAOYSA-N 269.772 4.857 0 40 CJAB Cc1nc2ccccc2nc1-c1oc2ccccc2c1C 4566073 SXMZFXXVRNGWQT-UHFFFAOYSA-N 274.323 4.660 0 40 CJAB CCC[C@H]1O[C@](C)(c2ccc(Cl)cc2)OC[C@@H]1CC 4727158 SFHQZKIHEADXSW-APHBMKBZSA-N 282.811 4.754 0 40 CJAB CCOc1ccc2nc(C)cc(Nc3ccccc3)c2c1 5585065 NNPCXJMJYUFVIO-UHFFFAOYSA-N 278.355 4.686 0 40 CJAB N#C/C(=C\c1ccc(C(=O)O)cc1)c1cccc2ccccc12 6496566 LLGHBRLNKZNMBF-SFQUDFHCSA-N 299.329 4.602 0 40 CJAB Cc1cccc(NC(=O)CCc2ccc(C(C)C)cc2)c1C 10365653 FWTMCUBBINUOLQ-UHFFFAOYSA-N 295.426 4.998 0 40 CJAB O=Cc1ccc(-c2cccc(Cl)c2Cl)s1 12396279 MYTHSIGPBJLEHU-UHFFFAOYSA-N 257.141 4.534 0 40 CJAB Cc1cc(C)c(C[C@@H](O)c2cc3ccccc3o2)c(C)c1 40392594 WTTRUUPMONUETR-QGZVFWFLSA-N 280.367 4.634 0 40 CJAB Cc1ccc(C)c(NC(=S)N[C@H](C)c2ccccc2C)c1 47808856 ZEVMEXRYDKNBGZ-OAHLLOKOSA-N 298.455 4.659 0 40 CJAB Clc1ccc(CSc2nncc3ccccc23)cc1 67949646 BYHKTMHKGJSSLD-UHFFFAOYSA-N 286.787 4.576 0 40 CJAB CCCCCNC(=O)CCCSc1ccc(Cl)cc1 71795042 UDMMGJNZWFOAIJ-UHFFFAOYSA-N 299.867 4.519 0 40 CJAB Fc1ccc(C(F)(F)F)c2scc(Cl)c12 228934588 JQRVCNBTPOABCX-UHFFFAOYSA-N 254.635 4.713 0 40 CJAB CCOc1ccc(Br)c2scc(Cl)c12 228940295 MJPGDESJAQPEGL-UHFFFAOYSA-N 291.597 4.716 0 40 CJAB CCC(C)(C)C(=O)c1ccc(OC(F)(F)C(F)F)cc1 575360294 ARXSXLMGOZVKOF-UHFFFAOYSA-N 292.272 4.542 0 40 CJAB Cc1nc2ccccc2n1Cc1ccc2ccccc2c1 307610 GQRYORPWHIQSMG-UHFFFAOYSA-N 272.351 4.546 0 40 CJAB c1ccc(COc2ccccc2CNc2ccccc2)cc1 3205105 FAABPZDIUVSFGV-UHFFFAOYSA-N 289.378 4.878 0 40 CJAB CCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1 3566850 CPQBWVMWWVNHLM-UHFFFAOYSA-N 293.288 4.520 0 40 CJAB CCCCC[C@@H](C)Nc1ncnc2sc3c(c12)CCC3 5937710 QUNUNTDYUNBIOE-LLVKDONJSA-N 289.448 4.561 0 40 CJAB CCOc1ccc(C(=O)c2cc(Cl)cc(Cl)c2)cc1 36941943 YFPPUMIFPQOXAU-UHFFFAOYSA-N 295.165 4.623 0 40 CJAB Cc1ccc(NC(=O)Nc2cccc(C)c2C)cc1C 51354131 XOTOGHCGZQXJHN-UHFFFAOYSA-N 268.360 4.564 0 40 CJAB Fc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1 62557918 NJSGPZNKHHPABG-UHFFFAOYSA-N 282.101 4.941 0 40 CJAB CCc1cc(C)cc(NC(=O)O[C@@H]2CCCC[C@H]2C)c1 1590176 KVTMBEAONBZHPX-CZUORRHYSA-N 275.392 4.685 0 40 CJAB Cc1c(Cl)cccc1NC(=O)Oc1ccc(Cl)cc1 1640297 MDRRNJKJOKUKRB-UHFFFAOYSA-N 296.153 4.913 0 40 CJAB c1ccc(CCCN2CCC[C@@H]2c2ccsc2)cc1 40153558 ZEWPAAOQSCYQND-QGZVFWFLSA-N 271.429 4.518 0 40 CJAB Cc1c(N)cccc1-c1nc2c(Cl)cccc2s1 45920785 HITFXSHTEFIODO-UHFFFAOYSA-N 274.776 4.507 0 40 CJAB Cc1cccc(-n2c(C)c(-c3ccccc3)[nH]c2=S)c1 4675025 LGQUBEFGLADJBY-UHFFFAOYSA-N 280.396 4.819 0 40 CJAB C[C@@H]1CCC[C@H](OC(=O)Nc2ccc3ccccc3c2)C1 5528028 GHISCKJKUBBUMF-DYVFJYSZSA-N 283.371 4.967 0 40 CJAB Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C 5546794 FNFHFYAASIPRJQ-UHFFFAOYSA-N 293.288 4.575 0 40 CJAB Cc1cc2nc(/C=C/c3cccc(O)c3)sc2cc1C 5788809 AMFQHMDQLXOHMO-VOTSOKGWSA-N 281.380 4.789 0 40 CJAB CCCCn1c(-c2c(F)cccc2F)nc2ccccc21 13063153 ONLSFPPVROUGLW-UHFFFAOYSA-N 286.325 4.782 0 40 CJAB Cc1ccc(Oc2cc(C(C)C)ccc2C)c(N)c1 14629601 LVPDZHZIVPJPAJ-UHFFFAOYSA-N 255.361 4.801 0 40 CJAB CCCN(CCC)c1ccc(SC(C)(C)C)c(C)n1 72224343 YUMDWECVYGJMAI-UHFFFAOYSA-N 280.481 4.907 0 40 CJAB Cc1ccccc1-c1nc2c(Cl)ccc(Cl)c2[nH]1 73634610 CBZGXWTUPLAXFR-UHFFFAOYSA-N 277.154 4.845 0 40 CJAB CCOc1ccc2nc(Cl)c(Cl)c(Cl)c2c1 95098245 PYNAXINAPMDHGT-UHFFFAOYSA-N 276.550 4.594 0 40 CJAB Cc1ccc(CC(=O)Nc2ccc(C(C)C)cc2)c(C)c1 223696220 QZLZWUDBBUCDEV-UHFFFAOYSA-N 281.399 4.608 0 40 CJAB Cc1cc2oc(-c3ccccc3C)cc(=O)c2cc1Cl 57786 QAJOFUPMTZCQIO-UHFFFAOYSA-N 284.742 4.730 0 40 CJAB biogenic Cc1ccc2oc(=O)c(-c3ccc(Cl)cc3)c(C)c2c1 57819 RGNMXSPMIDBLKW-UHFFFAOYSA-N 284.742 4.730 0 40 CJAB biogenic Cc1ccc(-c2nc(-c3cccc(N)c3)sc2C)c(C)c1 4245329 BZKAEDJATARPBS-UHFFFAOYSA-N 294.423 4.985 0 40 CJAB CCCC[C@]1(C)Nc2ccccc2-c2nc3ccccc3n21 13477860 NHGLRJZOSKWTRG-LJQANCHMSA-N 291.398 4.992 0 40 CJAB Cc1cc2cc(CNC3CCCC3)c(Cl)nc2cc1C 13534817 NEBUHFSLINRBHL-UHFFFAOYSA-N 288.822 4.537 0 40 CJAB CCCCC/C=C\C/C=C\[C@H](O)CCCCCCC(=O)O 14494511 UKRXAPMQXXXXTD-QMEIEYGNSA-N 296.451 4.855 0 40 CJAB biogenic,in-vitro CSc1ccc(NC(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)cc1 22007948 MLAAEIYFLUZWAH-CABCVRRESA-N 289.444 4.585 0 40 CJAB Cc1ccc(-c2nc(Nc3ccccn3)sc2C)cc1 23625525 BVBLLKCTDPDCFR-UHFFFAOYSA-N 281.384 4.566 0 40 CJAB CC(C)=C[C@@H]1[C@@H](C(=O)Nc2ccccc2Cl)C1(C)C 27028405 SIFRPBXALWORPV-RISCZKNCSA-N 277.795 4.517 0 40 CJAB CCC(CC)c1nn2cc(-c3ccc(C)cc3C)nc2s1 28540104 YBMGURVEIDXYHK-UHFFFAOYSA-N 299.443 4.978 0 40 CJAB Fc1ccc(Sc2ncnc3ccc(Cl)cc23)cc1 32905146 BOIFVOCINXWHGZ-UHFFFAOYSA-N 290.750 4.574 0 40 CJAB FC(F)(F)c1cc(-c2ccc[nH]2)cc(C(F)(F)F)c1 90557462 UDNQTIAMOLTENJ-UHFFFAOYSA-N 279.183 4.719 0 40 CJAB O=C(Cc1ccccc1)c1cc(C(F)(F)F)ccc1Cl 382644363 SPOONQJCXSZDHE-UHFFFAOYSA-N 298.691 4.784 0 40 CJAB Cc1ccc(C(=O)Nc2cccc(Cl)c2Cl)cc1C 288359 SJXNHDRUVHRVAR-UHFFFAOYSA-N 294.181 4.863 0 40 CJAB c1ccc([C@H]2Nc3ccccc3Oc3ccccc32)cc1 346882 TZWWBMJXJLCSNR-LJQANCHMSA-N 273.335 4.994 0 40 CJAB Cc1ccc(C(=S)Nc2c(C)cc(C)cc2C)cc1 949475 KLEMQOWRWUWBTM-UHFFFAOYSA-N 269.413 4.708 0 40 CJAB CC(C)Cc1ccc([C@@H](C)c2nc3ccccc3n2C)cc1 1321725 GYCKWHDXPVMFDG-OAHLLOKOSA-N 292.426 4.924 0 40 CJAB biogenic C[C@]1(c2ccc3ccccc3c2)OC[C@@H](c2ccccc2)O1 1685784 OMUJNHSQLKVMCJ-PMACEKPBSA-N 290.362 4.801 0 40 CJAB Cc1cccc(C(C)C)c1NC(=O)c1ccccc1F 3592056 YBCGUBCLNTWDQN-UHFFFAOYSA-N 271.335 4.510 0 40 CJAB Cc1ccc(F)c(NC(=S)Nc2cccc(Cl)c2)c1 13840245 TZTZRMJKUFEWOJ-UHFFFAOYSA-N 294.782 4.596 0 40 CJAB CC(C)c1ccccc1NC(=O)N(C)C1CCCCC1 40097336 WZUSLFKZNVIMAW-UHFFFAOYSA-N 274.408 4.606 0 40 CJAB Cc1cccc2cc(C(=O)Nc3cccc(Cl)c3)oc12 41306648 UBDISVVOYFLYQS-UHFFFAOYSA-N 285.730 4.647 0 40 CJAB CCOC(=O)Nc1ccccc1Oc1ccc(Cl)cc1 44699521 IFCZXPPVLLYTEC-UHFFFAOYSA-N 291.734 4.701 0 40 CJAB in-vitro c1ccc2cc(Oc3ncnc4ccsc34)ccc2c1 48391367 KGBACWLLWHTBOC-UHFFFAOYSA-N 278.336 4.637 0 40 CJAB CCCN1CCCC[C@@H]1c1cccnc1Nc1ccccc1 72214156 FTUGBUQEEKVVIG-GOSISDBHSA-N 295.430 4.762 0 40 CJAB C[C@@H](C(=O)Nc1cccc(Cl)c1Cl)c1ccccc1 85423388 GTJBEVRXRCURQB-SNVBAGLBSA-N 294.181 4.736 0 40 CJAB CCOc1ccc(CNc2ccccc2CC)cc1Cl 409114522 GTGCKYJMWXMJJB-UHFFFAOYSA-N 289.806 4.913 0 40 CJAB O=C(Oc1ccccc1-c1ccccc1)c1ccc(F)cc1 511920 LCVOEZSCRKPRJX-UHFFFAOYSA-N 292.309 4.712 0 40 CJAB C(=C1\NC(c2ccccc2)=Nc2ccccc21)\c1ccccc1 1624036 YQOJVBWQOMLWKV-HKWRFOASSA-N 296.373 4.866 0 40 CJAB CCOc1ccc(C2(c3ccccc3)CCCC2)cc1 3014182 DBYUBRPFWMPCTE-UHFFFAOYSA-N 266.384 4.945 0 40 CJAB Cc1ccc2oc(Nc3nc4ccc(F)cc4s3)nc2c1 57352972 YAVGKVITQCLBRE-UHFFFAOYSA-N 299.330 4.629 0 40 CJAB CCCN1CCCC[C@H]1c1cccnc1SC(C)C 72217560 KYHCOGCQLKMNEY-HNNXBMFYSA-N 278.465 4.519 0 40 CJAB CCc1ccc([C@H](C)N[C@@H]2CCOc3c(F)cccc32)cc1 95967106 CKAZVVDOYJPHCK-SCLBCKFNSA-N 299.389 4.563 0 40 CJAB CCc1ccc(NCc2cc(Cl)c(O)c(Cl)c2)cc1 409111087 ATXDYDFLMATFCM-UHFFFAOYSA-N 296.197 4.874 0 40 CJAB Cc1cc(C)cc(NC(=O)N2[C@H]3CC[C@H]2CC(=C2CC2)C3)c1 1776009245 WPPHOPALVYHXMM-ROUUACIJSA-N 296.414 4.553 0 40 CJAB Clc1ccc(-c2cc(-c3cccs3)on2)cc1 100430 LHXZMKGGMWHVRV-UHFFFAOYSA-N 261.733 4.724 0 40 CJAB Cc1nc2ccc(/C=C/c3ccccc3)cc2s1 357777 FBIGFXMVUFTZDD-BQYQJAHWSA-N 251.354 4.775 0 40 CJAB Brc1cscc1/C=C/c1ccsc1 480730 DVJQJDNMMRXGGE-OWOJBTEDSA-N 271.204 4.743 0 40 CJAB Cc1ccc(CCC(=O)c2ccc(Cl)cc2)c(C)c1 2517489 JBXIKCUJKNJQJD-UHFFFAOYSA-N 272.775 4.772 0 40 CJAB O=C(Nc1ccccc1Cl)OC/C=C\c1ccccc1 5328973 KXAVOCQKQLQHKX-TWGQIWQCSA-N 287.746 4.602 0 40 CJAB COc1ccc2oc(-c3ccc(C(C)(C)C)cc3)nc2c1 6023033 KOFPQADMTNVMTN-UHFFFAOYSA-N 281.355 4.801 0 40 CJAB Cc1cccc(NC(=S)Nc2ccc(F)cc2Cl)c1 16221514 JTQHYHUISNCMOO-UHFFFAOYSA-N 294.782 4.596 0 40 CJAB CCCN(CC1CC1)Cn1c(=S)sc2ccccc21 25227770 ZZQYYRWGSDTCOK-UHFFFAOYSA-N 292.473 4.512 0 40 CJAB Clc1ccc(C2=Nc3ccccc3SC2)cc1 27028771 PZKFLUZJJAMIDB-UHFFFAOYSA-N 259.761 4.567 0 40 CJAB CC(C)N1CCCC[C@H]1c1cccnc1SC(C)(C)C 72217442 AQOOFGUYJQJQQA-HNNXBMFYSA-N 292.492 4.908 0 40 CJAB S=C(NCc1ccccc1)C12CCC3C[C@H](C[C@@H](C3)C1)C2 100734382 MCUMVHBBSIMRNS-VZDIDWBNSA-N 299.483 4.710 0 40 CJAB Clc1ccc(Nc2ncnc3cc(Cl)ccc23)cc1 1387039 IZBISXIQHKUYQT-UHFFFAOYSA-N 290.153 4.680 0 40 CJAB Cc1nn2c(-c3ccc4ccccc4c3)ccnc2c1Cl 1396027 GZAAZYOCNGMCSO-UHFFFAOYSA-N 293.757 4.511 0 40 CJAB Clc1ccccc1CSc1ncnc2ccccc12 3273338 BLLAQOHCFXNCJU-UHFFFAOYSA-N 286.787 4.576 0 40 CJAB c1ccc2c(Cn3ccc4ccccc43)cccc2c1 6393509 LVWCGAYWBDDAMR-UHFFFAOYSA-N 257.336 4.843 0 40 CJAB Cc1cc(-c2cc(C)c3cc4c(cc3n2)OCO4)c(C)s1 6788180 RKQLGVNTNRBGKQ-UHFFFAOYSA-N 297.379 4.617 0 40 CJAB CCCCCNCc1ccc(-c2ccccc2)cc1 7261312 RPOKFFGSFXVXAI-UHFFFAOYSA-N 253.389 4.633 0 40 CJAB CCCNCc1ccc(-c2ccc(Cl)cc2Cl)o1 7262393 FRSOTUMXMCFWIT-UHFFFAOYSA-N 284.186 4.753 0 40 CJAB CC(=O)c1ccc(Oc2ccnc3cc(Cl)ccc23)cc1 8056201 ZTELPEZYWDVNAI-UHFFFAOYSA-N 297.741 4.883 0 40 CJAB Cc1ccc(C)c(NC(=O)Nc2ccc(C)c(Cl)c2)c1 8370317 OMQQYNXJVZAFAE-UHFFFAOYSA-N 288.778 4.909 0 40 CJAB C[C@H](NCc1cccc(Cl)c1Cl)c1ccccc1 8534275 QUIMMNUIYHLJQM-NSHDSACASA-N 280.198 4.844 0 40 CJAB Nc1cc(C(F)(F)F)ccc1Oc1cccc(Cl)c1 8702560 YNXIEBNQNJUWLX-UHFFFAOYSA-N 287.668 4.733 0 40 CJAB CC[C@H](c1cccc(O)c1)[C@@H](CC)c1cccc(O)c1 13585624 KUJAWCSIKNKXLL-HDICACEKSA-N 270.372 4.785 0 40 CJAB in-vivo CC/C=C/C/C=C/C=C/[C@H](O)CCCCCCCC(=O)O 14494695 RIGGEAZDTKMXSI-YGRKIDCGSA-N 294.435 4.631 0 40 CJAB endogenous,in-man O=C(CCCc1cccs1)Nc1ccc(F)cc1Cl 15009827 QRWZKOFXYFMRDJ-UHFFFAOYSA-N 297.782 4.502 0 40 CJAB Oc1ccc2ccccc2c1/C=C1/C=Nc2ccccc21 17023358 LTNFCZVRUOECKK-KAMYIIQDSA-N 271.319 4.802 0 40 CJAB Cc1ccc(C)c(Nc2nc3ccccc3s2)c1 20305678 MWCZQNNCVJEONE-UHFFFAOYSA-N 254.358 4.657 0 40 CJAB CC(C)CCn1c([C@@H](C)N2CCCCC2)nc2ccccc21 21171061 BPGCJXAAQWGPQB-MRXNPFEDSA-N 299.462 4.629 0 40 CJAB Cc1cc(C)c(-c2csc(Nc3cccnc3)n2)cc1C 67321727 OGWKUYCYAYUFIX-UHFFFAOYSA-N 295.411 4.874 0 40 CJAB CCCN1CCC[C@@H]1c1cccnc1SC(C)(C)C 72217422 CJBCXWJETZSYQR-CQSZACIVSA-N 278.465 4.519 0 40 CJAB CC(C)c1ccc(C(=O)c2ccc(F)c(Cl)c2)cc1 95917066 RSOFOOYKLWFQTQ-UHFFFAOYSA-N 276.738 4.834 0 40 CJAB CN[C@H](C)CC12C[C@@H]3CC(C[C@H](C3)C1)[C@@H]2c1ccccc1 100099100 HMQZDEVWTFIVEX-JEHUUDEISA-N 283.459 4.595 0 40 CJAB CCC(CC)C(=O)c1ccccc1OC(F)(F)C(F)F 575360394 HBNLBHUDIWLZKC-UHFFFAOYSA-N 292.272 4.542 0 40 CJAB Cc1ccc(C)c(CSc2ncnc3ccccc23)c1 254232 GUKFLMAJIMEESW-UHFFFAOYSA-N 280.396 4.539 0 40 CJAB COc1c2c(c(OC)c3ccccc13)[C@H]1C=C(C)[C@@H]2CC1 5767640 WKIIIMNFGRQKGG-OLZOCXBDSA-N 280.367 4.778 0 40 CJAB Cc1cc(C)cc(NC(=S)Nc2cc(F)ccc2C)c1 6966890 RWNKLRVGVYQKIK-UHFFFAOYSA-N 288.391 4.560 0 40 CJAB CC(C)Cc1ccc(-c2csc(Br)n2)cc1 41485984 KRPVJWMMISKZMM-UHFFFAOYSA-N 296.233 4.771 0 40 CJAB CC[C@@H](NC(=O)c1cc(C)c(C)cc1C)c1ccc(C)cc1 225646716 QZGNZTWMWZDHKR-LJQANCHMSA-N 295.426 4.801 0 40 CJAB Fc1ccccc1-c1nnc(-c2ccc3ccccc3c2)o1 1580850 PQFGTNWSOPHOHE-UHFFFAOYSA-N 290.297 4.696 0 40 CJAB Fc1ccc(-c2nc(Cl)c3cc(Cl)ccc3n2)cc1 2527417 UWLPWQBWVAPHHN-UHFFFAOYSA-N 293.128 4.743 0 40 CJAB Cc1ccc(Sc2snnc2-c2ccccc2)cc1 3111154 KPJOZUPHRNIMOG-UHFFFAOYSA-N 284.409 4.665 0 40 CJAB O=C(Nc1ccc2sccc2c1)c1ccccc1Cl 3354589 VROOYSDHPDVQTO-UHFFFAOYSA-N 287.771 4.807 0 40 CJAB C/C(=C\c1ccccc1)C(=O)N(Cc1ccccc1)C(C)C 6263025 MDDWYYMCTWXSKH-SAPNQHFASA-N 293.410 4.527 0 40 CJAB Cc1cc(F)ccc1NC(=O)c1ccc(Cl)cc1Cl 7750938 VNYFSBQUQXNHDU-UHFFFAOYSA-N 298.144 4.693 0 40 CJAB CCCCCC[C@H](O)C/C=C/CCCCCCCCO 12419717 DKBBOWMEYUBDGN-HGZMWJMZSA-N 284.484 4.987 0 40 CJAB S=C(Nc1cccc(Cl)c1)NC1CCCCCCC1 13818505 ZBFSRUNUXBEBPJ-UHFFFAOYSA-N 296.867 4.739 0 40 CJAB CCN(Cc1ccccc1)C(=S)Nc1ccc(C)cc1C 16237883 SROBONFZWSGEDE-UHFFFAOYSA-N 298.455 4.522 0 40 CJAB Cc1cccc(-c2nn(C)c(-c3cccc(C)c3)c2C)c1 17007606 MICYTUQFBIEZFF-UHFFFAOYSA-N 276.383 4.679 0 40 CJAB Cc1cc(C)c(NC(=O)[C@@H]2[C@H]3C=CCCCC[C@@H]23)c(C)c1 18024711 FUGMKBRRIMVJBR-GVDBMIGSSA-N 283.415 4.543 0 40 CJAB Cc1ccc(Nc2nc(-c3ccc(C)c(C)c3)cs2)nc1 21364458 QLYSHJHGEHZIFJ-UHFFFAOYSA-N 295.411 4.874 0 40 CJAB COC(=O)c1sc2cc(Cl)cc(Cl)c2c1Cl 27024409 QLMPJZXEUHZLSB-UHFFFAOYSA-N 295.574 4.648 0 40 CJAB CCCc1noc(CS[C@H](C)c2ccccc2Cl)n1 59831115 BJAANIPPKJXSKP-SNVBAGLBSA-N 296.823 4.670 0 40 CJAB Clc1ccc(Oc2ccc(Br)cc2)cc1 95629807 LYCPQRWCXNZZKX-UHFFFAOYSA-N 283.552 4.895 0 40 CJAB F/C(=C/c1ccccc1)c1nc2ccccc2s1 96942803 KXBNJOVEWZTMFY-ZRDIBKRKSA-N 255.317 4.764 0 40 CJAB Cc1ccc(-c2nc3ccc(Cl)cn3c2NC(C)C)cc1 413725 IJEQUBZWKCNJJO-UHFFFAOYSA-N 299.805 4.783 0 40 CJAB CCCCCC(=O)OCc1ccc(Cl)c(Cl)c1 1566535 GBDVRUMYCSFIBV-UHFFFAOYSA-N 275.175 4.617 0 40 CJAB CCCCC[C@H](CCC)COC(=O)c1ccccc1 1656196 OKGUXCUCCABSEP-HNNXBMFYSA-N 262.393 4.840 0 40 CJAB O=C1C[C@@H](c2ccccc2Cl)O[C@@H](c2ccccc2)C1 1872833 MPUNEXDKOMSWGR-SJORKVTESA-N 286.758 4.502 0 40 CJAB FC(F)(F)c1cccc(-c2nc3ccccc3s2)c1 4106641 XOFPJZNMVMPDMH-UHFFFAOYSA-N 279.286 4.982 0 40 CJAB CCCC[C@H](O)CCCCCCC[C@@H](O)CCCC 5421000 KGWJZYFCMPMERY-IRXDYDNUSA-N 272.473 4.819 0 40 CJAB Cc1ccc(NC(=O)c2ccccc2SC(C)C)cc1 8041276 SWNMITHZZCSJSD-UHFFFAOYSA-N 285.412 4.748 0 40 CJAB CCc1ccc(CCC(=O)Nc2ccccc2SC)cc1 10333843 OASNSXJZLKABMJ-UHFFFAOYSA-N 299.439 4.542 0 40 CJAB CN(c1ccccc1)c1ccc(C(=O)c2ccccc2)s1 16188820 ZSKWQGMLXXNUBW-UHFFFAOYSA-N 293.391 4.747 0 40 CJAB O=C(Nc1cccnc1Cl)Nc1cccc2ccccc12 19014943 KCKPXRXFKGKSGV-UHFFFAOYSA-N 297.745 4.532 0 40 CJAB CC1CCC(N(C)C(=O)Nc2ccccc2C(C)C)CC1 43230353 YZNIOPFWFRKMIM-UHFFFAOYSA-N 288.435 4.852 0 40 CJAB CC(C)(C)C(=O)Nc1ccccc1Sc1ccccc1 59241727 QBQIYQSAQYDOLH-UHFFFAOYSA-N 285.412 4.822 0 40 CJAB CC(C)[C@@H](C)O[C@@H](C)c1ccc(Br)cc1 72210013 KWJFSKIYNQUQSV-MNOVXSKESA-N 271.198 4.571 0 40 CJAB CC/C=C\C/C=C/C=C/[C@H](O)CCCCCCCC(=O)O 256111489 RIGGEAZDTKMXSI-VFGBKDFFSA-N 294.435 4.631 0 40 CJAB Cc1cc2ncn(Cc3c(C)c(C)cc(C)c3C)c2cc1C 1447785 OBQVCBRAPNPWEL-UHFFFAOYSA-N 292.426 4.935 0 40 CJAB O=C(CCc1ccc(Cl)cc1)c1ccc(Cl)cc1 2517281 ZDRPIYBPFYVFLT-UHFFFAOYSA-N 279.166 4.809 0 40 CJAB CCSCCn1cccc1-c1ccc(Cl)cc1 5467528 SWGLOQWQJROTJM-UHFFFAOYSA-N 265.809 4.562 0 40 CJAB O=C1CCCC[C@H]1Sc1nc2cc(Cl)ccc2s1 5780566 VWKVQNXSZUGRST-GFCCVEGCSA-N 297.832 4.554 0 40 CJAB Cc1ccc(-c2cnn3c(Cl)cc(C(C)(C)C)nc23)cc1 7636246 NNXWTWLIJIFUCE-UHFFFAOYSA-N 299.805 4.656 0 40 CJAB Nc1ccccc1-c1nc(-c2cc3ccccc3o2)cs1 9415892 YQJQABOHKHXYAR-UHFFFAOYSA-N 292.363 4.806 0 40 CJAB CC(C)(C)c1ccc(Oc2ccc(C=O)cc2)cc1 11891892 OCZMDFXRKCGXFS-UHFFFAOYSA-N 254.329 4.589 0 40 CJAB in-vitro CCc1ccccc1NC(=O)c1cc2cc(Cl)ccc2[nH]1 32760360 JBIBYJAZSYYGCA-UHFFFAOYSA-N 298.773 4.636 0 40 CJAB Cc1ccc(C)c(-c2c(F)c(F)c(F)c(F)c2F)c1 68568633 NFOLHRJFJBIXKG-UHFFFAOYSA-N 272.216 4.666 0 40 CJAB Cc1[nH]c(-c2ccc([C@H]3C[C@H]3C)o2)nc1-c1ccccc1 95468341 RREURNDXTCTSLP-RISCZKNCSA-N 278.355 4.769 0 40 CJAB CCN(c1ccc(Br)cc1)c1ccccc1C 95915785 HCCKHGOGBMAUGO-UHFFFAOYSA-N 290.204 4.916 0 40 CJAB O=C(c1cccc2ccccc12)c1ccc(O)c2ccccc12 95917655 YFYYABPKWABGQX-UHFFFAOYSA-N 298.341 4.930 0 40 CJAB FC(F)(F)c1ccc(Cl)c2c(Cl)ccnc12 102006459 HQYIYUNKCWSTCK-UHFFFAOYSA-N 266.049 4.560 0 40 CJAB CC[C@H](C(=O)c1ccc(OC(F)F)cc1)c1ccccc1 575360325 BNBDVTUXSUEGBX-HNNXBMFYSA-N 290.309 4.665 0 40 CJAB O=C(Cc1ccccc1)c1ccc(SC(F)(F)F)cc1 575361131 RHJIGZNSEBIJDR-UHFFFAOYSA-N 296.313 4.724 0 40 CJAB CC(=O)c1ccc(Nc2cc(C)nc3c(C)cccc23)cc1 303343 LIUFYSTXJLHGRW-UHFFFAOYSA-N 290.366 4.798 0 40 CJAB CCc1c(C)c2cc3c(C(C)(C)C)coc3cc2oc1=O 489243 KALRJGPPBRFUOQ-UHFFFAOYSA-N 284.355 4.708 0 40 CJAB biogenic Nc1ccc(-c2csc(-c3ccccc3)n2)c(Cl)c1 1563987 AUMLJMARNBSICV-UHFFFAOYSA-N 286.787 4.713 0 40 CJAB COc1ccc(NC2c3ccccc3-c3ccccc32)cc1 7223428 KOVDSAUCECLFOM-UHFFFAOYSA-N 287.362 4.877 0 40 CJAB CC(C)(C)c1ccc(OCCNc2ccccc2F)cc1 19738025 RNFWXNFPGQORAE-UHFFFAOYSA-N 287.378 4.614 0 40 CJAB Cc1cccc(NC(=S)Nc2cccc(F)c2C)c1C 71760521 IKXBNKUSHYOUQS-UHFFFAOYSA-N 288.391 4.560 0 40 CJAB O[C@@H](c1cccc(C(F)(F)F)c1)C1CCCCCC1 87946682 CRPNIMGIVHGPFS-CQSZACIVSA-N 272.310 4.709 0 40 CJAB OC(/C=C/c1ccccc1)(c1ccccc1)c1ccccc1 1719019 YLIUMDDAXJLBRG-WUKNDPDISA-N 286.374 4.636 0 40 CJAB Cc1ccc(C)c(C(=O)CCc2c(C)cccc2C)c1 2517598 YCLFXONBAHELAF-UHFFFAOYSA-N 266.384 4.736 0 40 CJAB CC(C)c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)O 5294955 SOJWLJKPIIODOH-GUDVDZBRSA-N 272.432 4.565 0 40 CJAB biogenic,in-vitro C(=C\c1ccnc2ccccc12)\c1ccnc2ccccc12 5616101 CZRZWBZZWIQLOK-KTKRTIGZSA-N 282.346 4.953 0 40 CJAB Cc1ccc(O[C@H](C)C(=O)Nc2ccccc2C(C)C)cc1 14784309 BJOFCZJSMMIMLY-OAHLLOKOSA-N 297.398 4.524 0 40 CJAB C[C@@H](NCc1ccccc1F)c1cccc2ccccc12 19949861 DKYSJYICIWWOLG-CQSZACIVSA-N 279.358 4.830 0 40 CJAB CCc1ccc(NC(=O)Nc2cc(C)cc(C)c2)cc1 44844731 GCLOISZBAYNGBV-UHFFFAOYSA-N 268.360 4.510 0 40 CJAB FC(F)(F)c1ccc(C(F)(F)F)c(-c2ccncc2)c1 47212472 ZIILEGJCKKVNSJ-UHFFFAOYSA-N 291.194 4.786 0 40 CJAB Fc1cccc(F)c1CSc1ccc(Cl)cc1 95733469 RDMOUCPEZGTRPF-UHFFFAOYSA-N 270.731 4.911 0 40 CJAB O=C(c1ccc(F)c(Cl)c1)c1ccc(F)cc1Cl 95916164 WVWLCYHUADXVEP-UHFFFAOYSA-N 287.092 4.503 0 40 CJAB C[C@]12CC3CC(c4ccc(O)cc4)(C1)C[C@](C)(C3)C2 100164505 TWSBXJSZMPALGE-KJFXSAIASA-N 256.389 4.640 0 40 CJAB CCc1ccccc1C(=O)[C@@H](CC)c1ccccc1 382549654 ZYQDGJZTVJJYEC-INIZCTEOSA-N 252.357 4.626 0 40 CJAB O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCC1 575361033 OMMDGGZKDKQIHD-UHFFFAOYSA-N 296.210 4.707 0 40 CJAB c1ccc2cc(Oc3nncc4ccccc34)ccc2c1 89471 QDJHSHJDHFYURV-UHFFFAOYSA-N 272.307 4.575 0 40 CJAB CCOc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 383688 CWWZSIZUCZLGMR-UHFFFAOYSA-N 297.398 4.635 0 40 CJAB COC1=CC=C2CC(=C1)CC[C@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 4900305 FBRCEPPRCFBOKU-LXZJYRNTSA-N 298.426 4.579 0 40 CJAB Cc1cc(NCc2ccc(Cl)cc2)nc2ccccc12 6602638 LVIZGELEGFKXSP-UHFFFAOYSA-N 282.774 4.809 0 40 CJAB O=C(Nc1ccccc1Cc1ccccc1)[C@H]1CC=CCC1 7344737 UGPGPZLGGPAXKE-KRWDZBQOSA-N 291.394 4.572 0 40 CJAB CC(C)c1ccc(CN(C/C=C/Cl)C2CC2)cc1 58470061 HQJJLIRQWBNWBE-XCVCLJGOSA-N 263.812 4.527 0 40 CJAB Cc1cccc(-c2nc3c(Cl)ccc(Cl)c3[nH]2)c1 73634611 HUGRTGSPCBTKJZ-UHFFFAOYSA-N 277.154 4.845 0 40 CJAB CCCCC1CCC(C(=O)Nc2ccncc2CC)CC1 75612207 UQQRHEQFUOSCFY-UHFFFAOYSA-N 288.435 4.579 0 40 CJAB Cc1ccc(C(=O)c2c(Cl)cccc2Cl)cc1F 95916960 JDUKJPOAIQGVOK-UHFFFAOYSA-N 283.129 4.672 0 40 CJAB CCC[C@@H](C)C(=O)c1cc(OC)c(Cl)cc1Cl 575361509 MXNSZDIZWUYVKP-MRVPVSSYSA-N 275.175 4.621 0 40 CJAB O=C1O/C(=C\c2ccc(Cl)c(Cl)c2)c2ccccc21 481081 HQTZOLYGVQALEU-ZSOIEALJSA-N 291.133 4.662 0 40 CJAB Cc1ccc(-c2noc(-c3ccc(C)c(Cl)c3)n2)cc1 522913 STIANAQMZNMIPR-UHFFFAOYSA-N 284.746 4.674 0 40 CJAB Clc1ccccc1Nc1nc(-c2cccnc2)cs1 813407 LUWUGYXTIVKHKC-UHFFFAOYSA-N 287.775 4.602 0 40 CJAB CCCCC(=O)O[C@@H]1CCCC[C@@H]1C1CCCCC1 1608743 CBHVYGKSGYRLRN-HZPDHXFCSA-N 266.425 4.859 0 40 CJAB Clc1ccccc1CSc1cnnc2ccccc12 1693158 GUZWBLNIMFUHIM-UHFFFAOYSA-N 286.787 4.576 0 40 CJAB Cc1ccc2nc([C@@H](C)Oc3c(C)cccc3C)[nH]c2c1 16903893 IWTCTBTUADFDEC-CQSZACIVSA-N 280.371 4.628 0 40 CJAB CCCC/C=C/[C@](F)(Cl)C(F)(F)Br 64220186 HBFAGZRUEZHODB-WEWAHIQMSA-N 279.527 4.625 0 40 CJAB Cc1ccc2oc(/C=C/C(=O)Nc3cccc(F)c3)cc2c1 67339665 ZESVSVFZTFYOES-SOFGYWHQSA-N 295.313 4.532 0 40 CJAB FC(F)(F)c1cnc(Sc2ccccc2)c(Cl)c1 96196304 STPADWRNLPKPIE-UHFFFAOYSA-N 289.709 4.905 0 40 CJAB CC[C@@H](C(=O)c1cc(OC)ccc1Cl)c1ccccc1 575360981 XMEKCPPKXOMMNG-CQSZACIVSA-N 288.774 4.725 0 40 CJAB CCOc1ccc(-c2nc3ccccc3s2)cc1OCC 366544 HRUVBXGKGKSWHP-UHFFFAOYSA-N 299.395 4.761 0 40 CJAB Cc1ccc(C(=O)CCc2cc(F)cc(Cl)c2)cc1 2517734 HNBLWYYKDOYTMS-UHFFFAOYSA-N 276.738 4.603 0 40 CJAB S=c1[nH]c(-c2cccs2)c(-c2cccs2)[nH]1 3394851 ODBUBIMVCRYBKS-UHFFFAOYSA-N 264.400 4.529 0 40 CJAB Cc1ccc(/C=C/C(=O)N[C@H](c2cccs2)C(C)C)cc1 7120431 NWKZTNJIKPWALF-ZGKFYVQTSA-N 299.439 4.583 0 40 CJAB Cc1cccc(C)c1NC(=O)CS[C@@H](C)c1ccccc1 7211320 GASYKHQOFAEYQB-HNNXBMFYSA-N 299.439 4.736 0 40 CJAB Brc1cccc(CNC2CCCCCCC2)c1 7523304 DZSNROKDVMNESN-UHFFFAOYSA-N 296.252 4.652 0 40 CJAB Clc1cccc(-c2ccc(CNCc3ccccc3)o2)c1 7524800 GKWYMSGQCUVNFW-UHFFFAOYSA-N 297.785 4.890 0 40 CJAB c1ccc(CC2(c3ccncc3)CCCCC2)cc1 8701048 MDNWKMSZALCHRD-UHFFFAOYSA-N 251.373 4.526 0 40 CJAB Nc1cc(F)ccc1Oc1ccccc1Cc1ccccc1 14629898 OMLBBKKITBHNSD-UHFFFAOYSA-N 293.341 4.791 0 40 CJAB Brc1cccc2oc(-c3ccccc3)cc12 26896117 JFJOZPUPENSWRH-UHFFFAOYSA-N 273.129 4.862 0 40 CJAB C[C@H](Nc1ccccc1)c1ccc(Br)s1 38001593 UZZZUKHYSMCKFR-VIFPVBQESA-N 282.206 4.684 0 40 CJAB Cc1ccc(-c2cc(C(=O)O)cc3sccc23)cc1 40165570 XKXAIZHASZLWRK-UHFFFAOYSA-N 268.337 4.575 0 40 CJAB CSc1ccccc1C(=O)c1ccc(Cl)c(Cl)c1 43210231 JBSRPNVURWAOES-UHFFFAOYSA-N 297.206 4.946 0 40 CJAB Cc1ccc2nc(-c3ccc(Cl)cc3)sc2c1 45923470 DZZBUWDFRJYUOL-UHFFFAOYSA-N 259.761 4.925 0 40 CJAB Fc1cccc(-c2ncc(C(F)(F)F)cc2Cl)c1 47203923 TZCBFMCCILBABZ-UHFFFAOYSA-N 275.632 4.560 0 40 CJAB CCCN(CC1CC1)C(=O)c1oc2c(C)ccc(C)c2c1C 60019677 SNZVEESTJJQXJY-UHFFFAOYSA-N 299.414 4.620 0 40 CJAB CCc1cccc(N[C@H](C)c2sc(CC)nc2C)c1 537406499 JPCLMBLRGHFQFY-LLVKDONJSA-N 274.433 4.749 0 40 CJAB Cc1nc2cc(/C=C/c3ccccc3)ccc2s1 357780 UGYKYWBATIIVIM-BQYQJAHWSA-N 251.354 4.775 0 40 CJAB O=C(Oc1cccc2ccccc12)c1ccccc1Cl 361921 HDLAODMVLGAYNS-UHFFFAOYSA-N 282.726 4.712 0 40 CJAB C[C@H](c1ccccc1)c1cc(C(C)(C)C)ccc1O 1643369 JVJMRLZNFIEHGR-CYBMUJFWSA-N 254.373 4.842 0 40 CJAB CC(C)=CCC[C@@]1(C)OCC(C)(C)[C@@H](C(C)C)O1 1677971 VFXVWOVFTSEQQQ-ZBFHGGJFSA-N 254.414 4.547 0 40 CJAB Cc1ccc(Cl)c(OC(=O)c2cc3ccccc3o2)c1 2640541 VKSMOOBKZHZCDJ-UHFFFAOYSA-N 286.714 4.614 0 40 CJAB CC[C@@](C)(O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 5469130 FAHNQEKAMPNFLM-GOSISDBHSA-N 278.436 4.605 0 40 CJAB CCCCCCOC(=O)N1CCCC[C@@H]1CCCC 5523990 BVHHZGOALMPUJR-HNNXBMFYSA-N 269.429 4.748 0 40 CJAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)Nc1ccccc1 35193732 HDPFJNHRRLYGLW-VNQPRFMTSA-N 275.392 4.696 0 40 CJAB FC(F)c1cc(-c2ccccc2)nc2onc(C3CC3)c12 36617477 GPHMPOKUGOJOCG-UHFFFAOYSA-N 286.281 4.705 0 40 CJAB O=C(c1ccc(F)c(F)c1)c1cc(Cl)ccc1Cl 37357796 BGRCEAYDMYTZJD-UHFFFAOYSA-N 287.092 4.503 0 40 CJAB CC(C)(C)c1ccc(C(=O)c2c(F)cc(F)cc2F)cc1 37359012 WNFCHPKEDIZIKE-UHFFFAOYSA-N 292.300 4.632 0 40 CJAB c1cncc(CSc2ccc3ccccc3c2)c1 58656370 FLHVYGYJKSPOIY-UHFFFAOYSA-N 251.354 4.527 0 40 CJAB Fc1ccc(CSc2cc(F)cc(Cl)c2)cc1 95733364 FTNGUSRLOFWMKD-UHFFFAOYSA-N 270.731 4.911 0 40 CJAB Cc1ccc(C(=O)c2ccc(F)cc2Cl)cc1Cl 95916394 UVKZUJDBQZKTSF-UHFFFAOYSA-N 283.129 4.672 0 40 CJAB CC1=NN2[C@@H](C1)c1ccccc1O[C@H]2c1ccc(Cl)cc1 103013755 RQFIFFXWOYKRCC-RDJZCZTQSA-N 298.773 4.554 0 40 CJAB Cc1cccc(-c2c(F)cccc2Br)c1 117361687 KQZUIFSYZYNHOI-UHFFFAOYSA-N 265.125 4.564 0 40 CJAB Cc1cc(C)c([C@H](C)NC(=O)/C=C/c2ccccc2)cc1C 223394512 KAVHKQXLEPTWLH-DVQDXYAYSA-N 293.410 4.502 0 40 CJAB Cc1ccnc(Nc2cc(C(F)(F)F)ccc2Cl)c1 228953779 ORMPUINFFJAIQA-UHFFFAOYSA-N 286.684 4.806 0 40 CJAB CC(C)=CCC/C(C)=C/COC(=O)c1ccccc1 1851043 YDVXYTIIPGKIJP-NTCAYCPXSA-N 258.361 4.536 0 40 CJAB CCCCNC(=O)c1cc2sc3ccccc3c2s1 2486714 LHOBLEGKSDHMOH-UHFFFAOYSA-N 289.425 4.646 0 40 CJAB O=C(Oc1ccc2cc(Cl)ccc2c1)c1ccccc1 3844822 YUZNSCDBQDHCTF-UHFFFAOYSA-N 282.726 4.712 0 40 CJAB biogenic CCCCC/C=C/C=C/[C@H](O)CCCCCCCC(=O)O 3871295 NPDSHTNEKLQQIJ-JZNRSSNOSA-N 296.451 4.855 0 40 CJAB endogenous,in-man Cc1cc(C)c(NC(=O)Nc2c[nH]c3ccccc23)c(C)c1 5299986 IZMKJTFSWRSXIW-UHFFFAOYSA-N 293.370 4.737 0 40 CJAB Cc1cccc(C(=O)Nc2ccccc2C(C)(C)C)c1 6232482 KEQFASZXCRMPBM-UHFFFAOYSA-N 267.372 4.545 0 40 CJAB CCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@H]12 6657151 HJKAXJBZYISPAD-SOAMZJECSA-N 298.426 4.511 0 40 CJAB CCCCCc1c(C)c2cc3c(C)coc3cc2oc1=O 11691926 IIARLOMBTKMTKV-UHFFFAOYSA-N 284.355 4.889 0 40 CJAB CCOc1ccc(C(=O)Nc2ccc(C(C)C)cc2)cc1C 13582273 SLDSTXQXJCUVDG-UHFFFAOYSA-N 297.398 4.769 0 40 CJAB CC[C@H](C)NC(=O)c1ccc(CSc2ccccc2)cc1 26976369 HYCBJYLSDVGZKY-AWEZNQCLSA-N 299.439 4.507 0 40 CJAB CCOP(=O)(OCC)/C(F)=C\c1ccc(Cl)cc1 139845858 GHQNZCRNLJPTCM-XFXZXTDPSA-N 292.674 4.874 0 40 CJAB Fc1cccc(-c2nc3cccc4cccc([nH]2)c43)c1 169972492 ISUZIPAWBCZCLP-UHFFFAOYSA-N 262.287 4.522 0 40 CJAB Clc1cccc(-c2nnc(-c3cccc(Cl)c3)o2)c1 113180 RFLKLLSKJNPBDD-UHFFFAOYSA-N 291.137 4.710 0 40 CJAB biogenic Cc1ccc2oc(=O)cc(-c3cc4ccccc4o3)c2c1 489724 GQCJODLHFVLREZ-UHFFFAOYSA-N 276.291 4.515 0 40 CJAB biogenic Cc1ccc(N2COc3ccc(C(C)(C)C)cc3C2)c(C)c1 2410551 KJRAVINAAOAYDK-UHFFFAOYSA-N 295.426 4.957 0 40 CJAB c1ccc(C2=N[C@@H](c3ccccc3)N[C@@H]2c2ccccc2)cc1 31719880 CLVKYASKPZRLBC-CTNGQTDRSA-N 298.389 4.519 0 40 CJAB CCc1cccc(C)c1NC(=O)N(C)C1CCC(C)CC1 43156104 UUZODQVUFVJNCS-UHFFFAOYSA-N 288.435 4.600 0 40 CJAB CC(C)N1CCC[C@@H]1c1cccnc1SC(C)(C)C 72217420 IZKAZTABKSOHAP-CQSZACIVSA-N 278.465 4.518 0 40 CJAB CC/C=C\C/C=C\C/C=C\CCCCCCC(=O)C(=O)O 90194392 GMGQMWABRIDYFX-PDBXOOCHSA-N 292.419 4.840 0 40 CJAB Fc1ccc(SCc2ccccc2F)cc1Cl 95733321 UMUUBQDTZRVNSE-UHFFFAOYSA-N 270.731 4.911 0 40 CJAB COc1cc(C)c(C(=O)Nc2cccc(C)c2)cc1C(C)C 225654908 LIJRQXIFVCYFTC-UHFFFAOYSA-N 297.398 4.688 0 40 CJAB CCCC[C@H]1CC[C@H]([C@H]2CC[C@H](CO)CC2)CC1 267325935 FUMFVGALNSZNAB-GARHLSDISA-N 252.442 4.782 0 40 CJAB CCN(C(=O)Nc1cccc2ccccc12)c1ccccc1 1606217 HSUXRALHRHYIIN-UHFFFAOYSA-N 290.366 4.898 0 40 CJAB C[C@H]1C(=O)N(c2ccc3ccccc3c2)[C@@H]1c1ccccc1 2173231 SCUJLUNUPFZCSY-KUHUBIRLSA-N 287.362 4.564 0 40 CJAB Cc1c(F)cccc1NC(=O)C1(c2ccccc2)CCCC1 2512713 OLAXSMBNRZTLAN-UHFFFAOYSA-N 297.373 4.585 0 40 CJAB Cc1[nH]c2ccccc2c1SCc1ccccc1F 4106386 XPAQUQVWVZQGDZ-UHFFFAOYSA-N 271.360 4.908 0 40 CJAB C[C@]12C=C[C@@]3(CC[C@H]4[C@@](C)(CCC[C@@]4(C)CO)[C@H]3CC1)C2 6482617 CIGQQQTZOIDQQR-CPPNMTBBSA-N 288.475 4.948 0 40 CJAB biogenic,in-vitro Cc1cc2ccccc2n1Cc1ccc(Cl)cc1 6714694 PCHYQFAJBAIUOE-UHFFFAOYSA-N 255.748 4.651 0 40 CJAB CC[C@@H](C)c1ccc(NC(=O)COc2ccc(C)cc2)cc1 7063584 UNLNHLLZVOYXDK-OAHLLOKOSA-N 297.398 4.526 0 40 CJAB CC(C)COc1ccc(NCc2ccccc2Cl)cc1 19738154 JBWRAYAVKZESID-UHFFFAOYSA-N 289.806 4.987 0 40 CJAB CC[C@H](C(=O)c1cccc(C)c1C)c1ccccc1 39151944 KXBIHJRIGWNMQW-INIZCTEOSA-N 252.357 4.680 0 40 CJAB Cc1ccc2nc(-c3cccc(Cl)c3)sc2c1 45923444 OQPQGQBPMPPBIG-UHFFFAOYSA-N 259.761 4.925 0 40 CJAB CCc1cc(Oc2ncnc3ccsc23)ccc1Cl 48391394 MCJLNOILZLTUAI-UHFFFAOYSA-N 290.775 4.699 0 40 CJAB Fc1cc(C(F)(F)F)cc(C(F)(F)c2ccccc2)c1 66330574 OQARXMMLTZLVIC-UHFFFAOYSA-N 290.206 4.985 0 40 CJAB Cc1ccc(Cl)cc1C(=O)c1ccccc1Cl 78327563 DDQVXFSSOZKGPY-UHFFFAOYSA-N 265.139 4.533 0 40 CJAB Fc1cc(F)cc(SCc2cc(F)ccc2F)c1 95733622 QIFCUYRNXHFOJT-UHFFFAOYSA-N 272.266 4.535 0 40 CJAB Cc1cc(F)cc(C(=O)c2c(Cl)cccc2Cl)c1 95916979 UUGJIKNOTDOXIE-UHFFFAOYSA-N 283.129 4.672 0 40 CJAB CC1(C)C[C@@H]2C[C@](C)(CN2Cc2ccc(Cl)cc2)C1 100211772 MQDQZJUGDQLEDM-WBVHZDCISA-N 277.839 4.741 0 40 CJAB Cc1ccc(F)cc1C(=O)C[C@@H](C)CC(C)(C)C 165308747 FLTKLVXQNFDXRA-LLVKDONJSA-N 250.357 4.779 0 40 CJAB Cc1ccc(C)c(C(=O)N[C@H](C)c2cc(C)c(C)cc2C)c1 223497555 LLGYCHARNLTULY-QGZVFWFLSA-N 295.426 4.720 0 40 CJAB c1ccc2[nH]c(Sc3nc4ccccc4s3)cc2c1 1569989295 QEQRSFQLAZDVBS-UHFFFAOYSA-N 282.393 4.929 0 40 CJAB Cc1cc(Oc2ccc(F)cc2F)nc2ccccc12 1389621 VGAQXOHPBKVFGS-UHFFFAOYSA-N 271.266 4.614 0 40 CJAB CCN(CC)CCC=C(c1cccs1)c1cccs1 1713963 ZQRFGIQOJKEYBU-UHFFFAOYSA-N 291.485 4.973 0 40 CJAB CCc1ccc(NC(=S)Nc2cc(C)ccc2F)cc1 6941976 WYWYVDPIAVINFI-UHFFFAOYSA-N 288.391 4.505 0 40 CJAB c1ccc(-c2nc(-c3ccccn3)cc3ccccc23)cc1 12940228 YGLLHSUULBKMMA-UHFFFAOYSA-N 282.346 4.964 0 40 CJAB C[C@H](Nc1ncnc2ccccc12)c1ccc2ccccc2c1 13863968 ICZIGXOJENZUBZ-AWEZNQCLSA-N 299.377 4.956 0 40 CJAB CC[C@H](C)Oc1ccc(NC[C@@H](C)Oc2ccccc2)cc1 19737522 NIJZXPZLXXSYHL-JKSUJKDBSA-N 299.414 4.743 0 40 CJAB c1ccc(COc2ccc(NNc3ccccc3)cc2)cc1 33611267 DQCPCVSZUQXIDF-UHFFFAOYSA-N 290.366 4.705 0 40 CJAB in-vitro CC[C@H](C)c1ccccc1NC(=O)c1ccnc(Cl)c1 41636137 FZSDWNVOZVYBIK-NSHDSACASA-N 288.778 4.501 0 40 CJAB SC1=NC2(CCCCCC2)N=C1c1cccc(Cl)c1 67172577 ZONCOMHLEGLYMW-UHFFFAOYSA-N 292.835 4.522 0 40 CJAB Cc1ccc(Cl)cc1C(=O)c1ccc(F)c(Cl)c1 95916558 XGHAKGNZUHZDOR-UHFFFAOYSA-N 283.129 4.672 0 40 CJAB C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C[C@H](O)C[C@@H]12 118914527 ROWZULHCENOYAY-GWETXUJWSA-N 276.464 4.780 0 40 CJAB Cc1cc(C(=O)CCCCCl)cc(C)c1Cl 382686637 GCRLKAZRUOWNRN-UHFFFAOYSA-N 259.176 4.549 0 40 CJAB CC(=O)N1c2c(ccc(C)c2C)[C@H](C)CC12CCCCC2 170520 MELLTYNQRFFHNA-CQSZACIVSA-N 285.431 4.866 0 40 CJAB biogenic Cc1ccc(C2CCCCC2)cc1Br 1597119 RYTFUYHOVIBJFD-UHFFFAOYSA-N 253.183 4.805 0 40 CJAB O=C1c2ccccc2-c2ccc(-c3ccccc3)cc21 1673917 IORFUWFRPCVGNE-UHFFFAOYSA-N 256.304 4.565 0 40 CJAB CCOC(=O)Nc1nc(-c2cccc3ccccc23)cs1 2737532 NJHMBDISULGEJG-UHFFFAOYSA-N 298.367 4.532 0 40 CJAB CCCCOc1ccc([C@H]2CC[C@H](C(C)=O)[C@H](C)C2)cc1 4697369 MZUGNHBVTRMXGW-LJHODMEESA-N 288.431 4.974 0 40 CJAB C1=C([C@@H]2CCNc3c2ccc2cccnc32)CCCC1 4708348 PGYFETNNOHIQDK-HNNXBMFYSA-N 264.372 4.634 0 40 CJAB CCCCOc1ccc(-c2nc3ccccc3s2)c(O)c1 5420520 VPYVGIFUMUBJOA-UHFFFAOYSA-N 299.395 4.848 0 40 CJAB Cc1cc(C(=O)c2ccc(C(C)(C)C)cc2)ccc1F 11631646 UXVAFKRXKNEUBV-UHFFFAOYSA-N 270.347 4.663 0 40 CJAB CCCOc1ccc(CNc2ccc(C)cc2C)cc1 21503165 BDPIAWZLHUXZOM-UHFFFAOYSA-N 269.388 4.704 0 40 CJAB C[C@@H](CC(=O)c1cc(F)ccc1F)CC(C)(C)C 37353976 IVSHUUKAKYIJSI-JTQLQIEISA-N 254.320 4.610 0 40 CJAB Cc1cc(CN)ccc1Oc1ccc(Cl)cc1Cl 37733410 JSCMVSYAUZZKDW-UHFFFAOYSA-N 282.170 4.553 0 40 CJAB C[C@@H](c1ccccc1)N1CCC(Cc2ccccc2)CC1 39154339 MFYPEHPDXKRQOI-KRWDZBQOSA-N 279.427 4.702 0 40 CJAB Cc1ccc2oc(Cc3ccc(C(F)(F)F)cc3)nc2c1 199797048 HROBCPMWTMDTCF-UHFFFAOYSA-N 291.272 4.746 0 40 CJAB C[C@]1(O)C[C@@H](c2ccccc2)S[C@@H](c2ccccc2)C1 248046760 VOCUSAFMXZVDOP-BCDXTJNWSA-N 284.424 4.747 0 40 CJAB CC[C@@H](C(=O)Nc1ccccc1C(C)C)c1ccccc1 311572 JXHACMJVJSIXBO-MRXNPFEDSA-N 281.399 4.942 0 40 CJAB Fc1ccc(NCc2ccc(Cl)cc2)cc1Cl 571391 NRFDCWNLTXMGME-UHFFFAOYSA-N 270.134 4.745 0 40 CJAB CCCCN(Cc1ccccc1)C(=O)Nc1ccccc1 1741002 XYSIADNGRMHABQ-UHFFFAOYSA-N 282.387 4.521 0 40 CJAB CCc1ccccc1NC(=O)Oc1ccc(SC)cc1 1753022 UZYLVFUPNADKIJ-UHFFFAOYSA-N 287.384 4.582 0 40 CJAB Cc1ccc(NC(=S)N[C@H](C)c2ccc(C)cc2C)cc1 6966267 RFSBNHOLRMDPLY-OAHLLOKOSA-N 298.455 4.659 0 40 CJAB COc1ccc(-c2nc(C)sc2-c2ccccc2)cc1 32131498 TWYBUMQVIVHPEU-UHFFFAOYSA-N 281.380 4.794 0 40 CJAB Cc1ccc2ccccc2c1C(=O)C1CCCCC1 82726497 DEMUGFSMQLBBDC-UHFFFAOYSA-N 252.357 4.911 0 40 CJAB C[C@H](NCc1ccccc1C(F)(F)F)[C@H]1C[C@H]2CC[C@H]1C2 102373714 YXKDZJXYPMZTLT-PWNZVWSESA-N 297.364 4.620 0 40 CJAB Cc1ccnc(Nc2cccc(OCc3ccccc3)c2)c1 199712941 SFFOJYASVSBXRF-UHFFFAOYSA-N 290.366 4.713 0 40 CJAB Clc1cccc(-c2nc3cc(-n4cccc4)ccc3o2)c1 226247149 LQQWLIMCLVVTOC-UHFFFAOYSA-N 294.741 4.939 0 40 CJAB CC[C@H](C(=O)Nc1cccc(SC)c1)c1ccccc1 365325 INBJJLWPLLFASA-INIZCTEOSA-N 285.412 4.541 0 40 CJAB Cn1c2c(c3ccccc31)C[C@@H](C1CCCCC1)CC2 1685016 GVMUIPUZTARAMU-HNNXBMFYSA-N 267.416 4.864 0 40 CJAB O=C(CSCc1ccc(Cl)cc1)c1ccccc1F 3321847 LGGFEHJLWIVYKH-UHFFFAOYSA-N 294.778 4.595 0 40 CJAB C[C@H](c1ccccc1)N1COc2ccc3ccccc3c2C1 31669952 IOIHEJOGLDMHHY-OAHLLOKOSA-N 289.378 4.753 0 40 CJAB CCCCc1ccc(C(=O)c2cnc3ccccc3c2)cc1 45028952 DMNJCCUIJOKXKW-UHFFFAOYSA-N 289.378 4.808 0 40 CJAB C[C@@H](CC(=O)c1c(F)cccc1F)CC(C)(C)C 165640672 AMUPOUQBDOAFBJ-JTQLQIEISA-N 254.320 4.610 0 40 CJAB CCc1ccccc1C(=O)[C@H](CC)c1ccccc1 382549660 ZYQDGJZTVJJYEC-MRXNPFEDSA-N 252.357 4.626 0 40 CJAB Cc1ccc(C)c(Cn2c(CC(C)C)nc3ccccc32)c1 5545679 VIXBPQVUARMNFD-UHFFFAOYSA-N 292.426 4.900 0 40 CJAB CCCCCCNCc1cc(Cl)cc(Cl)c1OC 6427131 CEFYMVQCUXAFJV-UHFFFAOYSA-N 290.234 4.672 0 40 CJAB Nc1ccc(Oc2cccc(Cl)c2)c(C(F)(F)F)c1 8702508 IXXKBKWDKTUOIV-UHFFFAOYSA-N 287.668 4.733 0 40 CJAB Cc1ccccc1NC(=S)Nc1cccc(Cl)c1F 16318543 UANAKEFCPPYSOT-UHFFFAOYSA-N 294.782 4.596 0 40 CJAB Brc1cccc(Nc2nccc3ccccc23)c1 390461 XLUUAOKSTRHPIZ-UHFFFAOYSA-N 299.171 4.741 0 40 CJAB CC(C)C(=O)Oc1ccc(C(C)(C)CC(C)(C)C)cc1 1848601 YZICPWYLCGQURQ-UHFFFAOYSA-N 276.420 4.962 0 40 CJAB CCCCCC(=O)Nc1nc(-c2ccccc2)c(C)s1 2085853 MIZVYPXSOUISFE-UHFFFAOYSA-N 288.416 4.637 0 40 CJAB CC(C)c1nc2ccccc2n1Cc1cccc(Cl)c1 5547689 XOPKEOMKNNYNQB-UHFFFAOYSA-N 284.790 4.861 0 40 CJAB Nc1ccc(Oc2cccc(C(F)(F)F)c2)c(Cl)c1 12395377 WTPFYPUXUHYGIP-UHFFFAOYSA-N 287.668 4.733 0 40 CJAB Nc1cc(-c2nc3c(Cl)cccc3s2)ccc1Cl 45920800 NZRDNVLHCDTQRU-UHFFFAOYSA-N 295.194 4.852 0 40 CJAB Cc1ccc(-c2csc(Nc3cccnc3)n2)c(C)c1 67321688 YASLHEPIKXVUAW-UHFFFAOYSA-N 281.384 4.566 0 40 CJAB Cc1cc(C)c2nc(-c3cccc(Cl)c3)[nH]c2c1 70462763 DBQMMZFNOBCSEU-UHFFFAOYSA-N 256.736 4.500 0 40 CJAB Fc1cccc([C@H]2CCCN2Cc2ccc(Cl)s2)c1 84372345 BXDXBEBCNXAXIG-CQSZACIVSA-N 295.810 4.878 0 40 CJAB N[C@@H](c1cc(Cl)cc(Cl)c1)C1CCCCC1 95660459 YZKYIQYQLVANCZ-CYBMUJFWSA-N 258.192 4.574 0 40 CJAB O=C(c1ccc(Cl)cc1)c1ccc2c3c(cccc13)CC2 158703731 UQHWQZQEZHIPHZ-UHFFFAOYSA-N 292.765 4.823 0 40 CJAB O[C@@H](c1ccc(F)cc1)c1ccc2c(c1)oc1ccccc12 226296740 QYJBXHQOKOXCQI-IBGZPJMESA-N 292.309 4.807 0 40 CJAB Cc1ccccc1CNC(=S)c1cccc2ccccc12 408571731 DQHWOVGESHLAMY-UHFFFAOYSA-N 291.419 4.614 0 40 CJAB Cc1cccc(NCc2cc(Cl)c(O)c(Cl)c2)c1 409113663 FHKJUTLGSATHFK-UHFFFAOYSA-N 282.170 4.620 0 40 CJAB CC1=CC[C@H]([C@@H]2OC[C@H]3C[C@H]2C(C)=C[C@@H]3C)[C@@H](C)C1 504775864 WBKMHGSGQSVCJQ-KOIYWZEASA-N 260.421 4.596 0 40 CJAB biogenic Cc1ccc(NC(=O)C2CCC(C(C)(C)C)CC2)cc1 225743 CLUFKUNWMCKEMY-UHFFFAOYSA-N 273.420 4.786 0 40 CJAB Cc1cccc2[nH]c([C@@H](C)Oc3ccccc3Cl)nc12 16903904 IFYQJCWCCIOQLI-LLVKDONJSA-N 286.762 4.665 0 40 CJAB CCC1=C(C)C(C)=N/C1=C\c1[nH]c(C)c(CC)c1C 33322722 XVAKPDFAUDCTQV-MFOYZWKCSA-N 256.393 4.736 0 40 CJAB Cc1ccc2nc(Nc3nc4ccccc4s3)oc2c1C 57352502 VASBQQZEKKYJIF-UHFFFAOYSA-N 295.367 4.798 0 40 CJAB CCSc1ncccc1[C@@H]1CCCN1Cc1ccccc1 72217170 LZFCRWGRQZJNTB-KRWDZBQOSA-N 298.455 4.531 0 40 CJAB C[C@]12CC=CC[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@H](O)CC[C@H]12 263596014 FEOWWOCANLUVIT-NVTXSZTESA-N 274.448 4.556 0 40 CJAB c1ccc(C(Sc2ccccn2)c2ccccc2)cc1 36117 ZQNNDTWCTDNEOH-UHFFFAOYSA-N 277.392 4.963 0 40 CJAB Cc1cc2c(cc1C)CN(c1ccc(Cl)cc1C)C2 559640 PZXCTGBFTGSESU-UHFFFAOYSA-N 271.791 4.785 0 40 CJAB c1ccc(-c2sc3cccc[n+]3c2-c2ccccc2)cc1 1653691 NEXDBVGOOBXKLL-UHFFFAOYSA-N 288.395 4.821 0 40 CJAB CC(C)c1ccc(NC(=O)/C=C/c2ccc(F)cc2)cc1 1930525 ZTNMILNFUSIWDQ-LFYBBSHMSA-N 283.346 4.601 0 40 CJAB O=C(CCc1ccccc1)c1ccc(Cl)c(Cl)c1 2516349 DLECOFJLJXJDSS-UHFFFAOYSA-N 279.166 4.809 0 40 CJAB Cc1ccc(NC(=S)NC2CCCCCC2)cc1Cl 13818424 JDLHBOZTHKPRFR-UHFFFAOYSA-N 296.867 4.658 0 40 CJAB C[C@@H](NC1CCCCC1)C12CC3CC(CC(C3)C1)C2 21062438 WBANHPOSJCKSNP-ZZFFKQLHSA-N 261.453 4.514 0 40 CJAB Cc1cc(C)c2oc(-c3cccc(Cl)c3)nc2c1 22344633 LUQACMWOBBYAMX-UHFFFAOYSA-N 257.720 4.765 0 40 CJAB CC(C)c1ccccc1NC(=O)[C@@H](C)Sc1ccccc1 29995078 DGEXXKBHNSZCLH-CQSZACIVSA-N 299.439 4.929 0 40 CJAB Cc1cc2nc(-c3ccc(Cl)cc3)[nH]c2cc1C 31943822 WBYQQGQWCDDUNS-UHFFFAOYSA-N 256.736 4.500 0 40 CJAB CCc1ccc([C@H](C)N[C@H](CC)c2ccncc2)s1 97017097 OJHGVVULSKYDNG-SWLSCSKDSA-N 274.433 4.507 0 40 CJAB C1=C[C@H]2C[C@H]1[C@@]13c4ccccc4[C@@]21[C@@H]1C[C@@H]3c2ccccc21 104952773 ZGSWRWURLPSONH-WMSCEAIVSA-N 282.386 4.666 0 40 CJAB Brc1ccccc1OC1CCCCCC1 149496208 OCZUQFQAWSGISG-UHFFFAOYSA-N 269.182 4.551 0 40 CJAB Cc1ccc(CN(C)C(=O)c2ccc(C(C)(C)C)cc2)cc1 216454574 MAYWEIUCYICVKQ-UHFFFAOYSA-N 295.426 4.565 0 40 CJAB O=C(c1cc(Cl)cc(F)c1Cl)C1CCCC1 309517648 WDCOMOKSVCANKW-UHFFFAOYSA-N 261.123 4.505 0 40 CJAB Cc1ccc2c(-c3cc4ccccc4o3)cc(=O)oc2c1C 347088 CBYSTPNGBOBVPS-UHFFFAOYSA-N 290.318 4.823 0 40 CJAB biogenic CCCCc1ccc(NC(=S)N2CCCC[C@@H]2C)cc1 2324777 IROJMQHRKLXDSQ-AWEZNQCLSA-N 290.476 4.600 0 40 CJAB Cc1cccc(C(=O)CCc2cc(F)cc(Cl)c2)c1 2517733 VUSIZCINELIVHE-UHFFFAOYSA-N 276.738 4.603 0 40 CJAB Fc1cccc(Nc2nc(-c3ccccc3F)cs2)c1 3880189 QVJHDJDAGQUIFW-UHFFFAOYSA-N 288.322 4.832 0 40 CJAB CCCC[C@H](CC)C[C@@H]1CCCC[C@@H]1OC(C)=O 4024364 MLJPLDNJQXMBNO-JYJNAYRXSA-N 254.414 4.715 0 40 CJAB biogenic C[C@@]12CCC[C@H]1[C@@H]1CC[C@@H]3CC(=O)CC[C@]3(C)[C@H]1CC2 6032281 VMNRNUNYBVFVQI-PFFQMSPKSA-N 274.448 4.988 0 40 CJAB in-vitro O=C(Nc1ccc(F)c(F)c1)Nc1cccc2ccccc12 11006552 RKSOCJUBTADSSM-UHFFFAOYSA-N 298.292 4.762 0 40 CJAB Cc1ccsc1C(=O)Nc1ccc(Cl)c(Cl)c1 14426188 UZDYKIHIZZWSQJ-UHFFFAOYSA-N 286.183 4.616 0 40 CJAB CCc1c(-c2nnc(-c3cc(C)cc(C)c3)o2)csc1C 17024641 CYUVJTLLGAUGIU-UHFFFAOYSA-N 298.411 4.953 0 40 CJAB Cc1cc(C)c(C)c(C(=O)CCc2ccccc2)c1C 36940019 UKTTYHZHXNZPQI-UHFFFAOYSA-N 266.384 4.736 0 40 CJAB CC(C)(C)c1ccc(N2Cc3ccccc3C2)cc1 59475360 VOCZQZFHKHKWRI-UHFFFAOYSA-N 251.373 4.504 0 40 CJAB Cc1cc2oc(-c3ccccc3)nc2c(C)c1Cl 62538110 BLOGFNNBWFROLT-UHFFFAOYSA-N 257.720 4.765 0 40 CJAB FC(F)(c1ccccc1)c1ccccc1Br 66330514 ZYDAIIAPFHRCLV-UHFFFAOYSA-N 283.115 4.589 0 40 CJAB Cc1ccc(C)c(OCc2cccc(Br)c2)c1 70136097 NZWSPRIIFFCQKL-UHFFFAOYSA-N 291.188 4.645 0 40 CJAB CCCOc1ccc2c(c1)c(C(C)=O)c(C)n2C(C)C 223772969 CCGGZZYVLYZNNB-UHFFFAOYSA-N 273.376 4.522 0 40 CJAB CCCc1ccc(-c2ccc(C(=O)C3CC3)cc2)cc1 575359039 PLGBRDWSGCJHFB-UHFFFAOYSA-N 264.368 4.899 0 40 CJAB Cc1cc(C)c(NC(=O)c2cc3ccccc3o2)c(Cl)c1 145405 HAYLAGVHADYRHJ-UHFFFAOYSA-N 299.757 4.955 0 40 CJAB CCCCCc1ccc2c(c1)Cc1cc(O)ccc1-2 2159192 KVLMFEDZEZXVBC-UHFFFAOYSA-N 252.357 4.696 0 40 CJAB in-vitro CC[C@@H]1c2ccc(OC)cc2[C@@H](c2ccc(OC)cc2)[C@@H]1C 4683462 BOHWTLGMDYVWAE-ASUYLVSUSA-N 296.410 4.979 0 40 CJAB CCn1c(-c2ccc(-c3ccccc3)cc2)c[nH]c1=S 13133640 PAWXWQHRIMTPIV-UHFFFAOYSA-N 280.396 4.900 0 40 CJAB Cc1cccc(NCCOc2ccccc2C(C)(C)C)c1 19738009 FDVZDLNISRZHDZ-UHFFFAOYSA-N 283.415 4.783 0 40 CJAB CC[C@H](C)c1ccccc1NC(=O)[C@H](C)c1ccccc1 96319165 TVECBOXNVASATC-LSDHHAIUSA-N 281.399 4.942 0 40 CJAB O[C@@H](c1ccccc1)c1ccc2c(c1)oc1ccccc12 226296228 CKTRUTDIBLJLEZ-IBGZPJMESA-N 274.319 4.668 0 40 CJAB CCC(C)(C)C(=O)c1ccc(C(F)(F)F)c(Cl)c1 575360921 RWPXYQQBXIDQNH-UHFFFAOYSA-N 278.701 4.978 0 40 CJAB CN(C)CC/C=C1/c2ccccc2CSc2ccccc21 1329 PHTUQLWOUWZIMZ-BOPFTXTBSA-N 295.451 4.676 0 40 CJAB world CC(C)=Cc1oc2ccccc2c1N1CCCCC1 174260 BXQHPVCILBDRCI-UHFFFAOYSA-N 255.361 4.846 0 40 CJAB Cc1ccc(CCC(=O)c2ccc(C)c(C)c2)cc1C 2517652 BFGHRIMDAWRGPI-UHFFFAOYSA-N 266.384 4.736 0 40 CJAB C[C@H]1CCCC[C@@]1(c1cccs1)N1CCCCC1 4213419 DKFAAPPUYWQKKF-GOEBONIOSA-N 263.450 4.639 0 40 CJAB investigational CC(C)N1CC[C@@H](CC(c2ccccc2)c2ccccc2)C1 4792341 ZVIBYDRSSAIKHS-SFHVURJKSA-N 293.454 4.939 0 40 CJAB Cc1cccc(NC(=S)Nc2cccc(C)c2C)c1C 5375207 YOPSAQBCRBNECZ-UHFFFAOYSA-N 284.428 4.729 0 40 CJAB Cc1ccc(F)cc1NC(=O)c1c(Cl)cccc1Cl 6815295 LRTMXTKAQSQKFW-UHFFFAOYSA-N 298.144 4.693 0 40 CJAB Cc1ccc(-c2csc3ncnc(Cl)c23)c(C)c1 19953598 SLDVTSUJOFXHJI-UHFFFAOYSA-N 274.776 4.629 0 40 CJAB CCN1C(=O)c2ccccc2/C1=C/c1cccc2ccccc12 33782292 ZFGKQMOZJJNCTK-ZHZULCJRSA-N 299.373 4.814 0 40 CJAB Fc1cccc(F)c1CSc1cccc(Cl)c1 95733493 AJYHNASJWJKTRY-UHFFFAOYSA-N 270.731 4.911 0 40 CJAB CCCC(CCC)C(=O)c1sccc1Br 132907307 XAJQRSWPDAJENH-UHFFFAOYSA-N 289.238 4.910 0 40 CJAB CC(=O)c1cc(Cl)ccc1Sc1cccc(F)c1 346334 QDTOCDNVSOMTBQ-UHFFFAOYSA-N 280.751 4.833 0 40 CJAB C=C1c2cc(C)c(C)cc2NC(=O)N1c1cccc(Cl)c1 477487 VIPFCJOFPWJJJH-UHFFFAOYSA-N 298.773 4.980 0 40 CJAB CCCCC(=O)O[C@H](C)COc1ccccc1[C@H](C)CC 1584019 XJRUMOMMBHNSMK-HUUCEWRRSA-N 292.419 4.701 0 40 CJAB CC(C)Sc1ccccc1C(=O)NC1CCCCCC1 8481164 BWZUCXZMWXENIM-UHFFFAOYSA-N 291.460 4.640 0 40 CJAB O=Cc1ccc(Oc2ccccc2-c2ccccc2)cc1 11829224 TWIHTMLVMJGQBB-UHFFFAOYSA-N 274.319 4.958 0 40 CJAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccccc2C(C)C)cc1 14784308 BJOFCZJSMMIMLY-HNNXBMFYSA-N 297.398 4.524 0 40 CJAB Fc1cccc(CNc2cc(Cl)ccc2Cl)c1 21520104 YFUNHPONPPMCKN-UHFFFAOYSA-N 270.134 4.745 0 40 CJAB CC[C@H](NC(=S)Nc1ccccc1)c1ccc(C)cc1C 39968974 KNACWLBLADVORA-KRWDZBQOSA-N 298.455 4.741 0 40 CJAB Cc1ccc(C(=O)c2cccc(Cl)c2)cc1Cl 43210087 LUTWWINBVFITDD-UHFFFAOYSA-N 265.139 4.533 0 40 CJAB CCN(c1cccc(C)c1)c1cccc(Br)c1 95915557 VYTWBQIIVPSZJC-UHFFFAOYSA-N 290.204 4.916 0 40 CJAB CC1=CC[C@H]([C@H]2OC[C@@H]3C[C@@H]2C(C)=C[C@H]3C)[C@@H](C)C1 100740779 WBKMHGSGQSVCJQ-RLRVGIHLSA-N 260.421 4.596 0 40 CJAB CC[C@@H](C(=O)c1ccccc1Cl)c1ccccc1 164193969 UKUFONHPIGADDF-CYBMUJFWSA-N 258.748 4.717 0 40 CJAB O=C(O)c1ccc(CSc2cccc3ccccc23)cc1 409179497 PDSGBYLSOBMBNK-UHFFFAOYSA-N 294.375 4.830 0 40 CJAB COc1ccc(Cc2ccc(OC)c(Cl)c2)cc1Cl 341071 RUSNLNSQLXBYQI-UHFFFAOYSA-N 297.181 4.601 0 40 CJAB CCCCc1ccc(NC(=O)c2ccc(OC)c(C)c2)cc1 9140110 AMSIUCHBFUPDOX-UHFFFAOYSA-N 297.398 4.599 0 40 CJAB Cc1cc(C)c(NC(=O)c2ccc3c(c2)CCC3)c(Cl)c1 12785928 IIBVWQDNWBWJAT-UHFFFAOYSA-N 299.801 4.698 0 40 CJAB Cc1cc(Cl)ccc1NC(=O)[C@H]1CCCc2ccccc21 12889386 LELBURVSZZETHY-INIZCTEOSA-N 299.801 4.707 0 40 CJAB Cc1cccc(O[C@@H](C)CNc2ccccc2C(C)C)c1 19738321 AZMSJNXOJGDQQJ-INIZCTEOSA-N 283.415 4.998 0 40 CJAB Clc1ccc(CNc2ncc(Cl)cc2Cl)cc1 21509985 HGKQZLIEIKEKJM-UHFFFAOYSA-N 287.577 4.654 0 40 CJAB Cc1ccc(-c2cc(C(F)F)c3c(C)noc3n2)cc1C 36617445 VZEMDASJDSULMN-UHFFFAOYSA-N 288.297 4.753 0 40 CJAB CC(C)Sc1ncccc1[C@@H]1CCCCN1C(C)C 72217562 DLYWSUIUBNXSLK-HNNXBMFYSA-N 278.465 4.518 0 40 CJAB CC[C@@H](C)Oc1ccc(NC(=O)C2(C)CCCC2)cc1C 225597821 NZPUXNLHDXHJRW-CQSZACIVSA-N 289.419 4.691 0 40 CJAB Cc1cc(OCc2ccccc2)ccc1C(=O)C1CCC1 394768346 DBAWJZTUEXRCQM-UHFFFAOYSA-N 280.367 4.557 0 40 CJAB O=C(c1ccc(-c2ccccc2)c(F)c1)C1CCCC1 575357548 LRCBGAHEYIDTKV-UHFFFAOYSA-N 268.331 4.866 0 40 CJAB CNCC/C(Oc1cccc2ccccc12)=C1/C=C[CH]S1 1560407459 BNEOVYSQHZQSEP-UHFFFAOYSA-N 296.415 4.504 0 40 CJAB Fc1ccc(-c2csc(-c3cccs3)n2)cc1 119726 QZTVFLKDZLLNDX-UHFFFAOYSA-N 261.346 4.678 0 40 CJAB CCc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1 3326371 LRAQCWVTZHXTPM-UHFFFAOYSA-N 293.288 4.520 0 40 CJAB Cc1ccc([C@@]2(O)C[C@H]3CC[C@]2(c2ccc(C)cc2)C3)cc1 4946001 OISZKWOTIPRKQD-WMQCIHAUSA-N 292.422 4.633 0 40 CJAB CCc1ccccc1NC(=S)Nc1cc(F)ccc1C 6946355 LYNQAFNCJJTLCY-UHFFFAOYSA-N 288.391 4.505 0 40 CJAB Oc1ccc(-c2ccccc2OCc2ccccc2)cc1 16946908 IQKFQOXIXAWECU-UHFFFAOYSA-N 276.335 4.638 0 40 CJAB C[C@@H](NC(=O)C[C@@H]1C=CCC1)c1ccc(Cl)cc1Cl 25913108 KDEISBZSUQLHSO-GHMZBOCLSA-N 298.213 4.527 0 40 CJAB C[C@@H]1Cc2[nH]c3ccc(Br)cc3c2[C@@H](C)C1 83729013 KEYAJXIJPKLVOM-IUCAKERBSA-N 278.193 4.616 0 40 CJAB FC(F)(F)c1cc2ccccc2cc1Br 95611742 PGYLHJGLJXALFO-UHFFFAOYSA-N 275.067 4.621 0 40 CJAB CCCN1c2cc(Cl)c(C=O)cc2[C@H](C)CC1(C)C 113805997 XOXWQZXAFJYKQZ-LLVKDONJSA-N 279.811 4.655 0 40 CJAB O[C@H](c1ccc(Cl)cc1)c1ccc2c3c(cccc13)CC2 158882261 NXQYUYXEGAXMCF-LJQANCHMSA-N 294.781 4.674 0 40 CJAB O=C(Nc1ccccc1)O[C@@H]1CC[C@@H]2CCCC[C@H]2C1 254383158 AQKSTTQBSDNDSO-OFQRWUPVSA-N 273.376 4.594 0 40 CJAB Cc1ccc(NC(=O)c2ccc(C)c(Cl)c2)cc1C 409051646 DMWLIFIOGGFKKK-UHFFFAOYSA-N 273.763 4.518 0 40 CJAB CCCC(CCC)[C@H](O)[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C 1772714870 CBZFVZXWGFXDNS-HCVDEJBSSA-N 266.469 4.882 0 40 CJAB CC(=O)c1ccc(C(C)(C)c2ccc(C(C)=O)s2)s1 497321 SVGCMFAUEMNOAD-UHFFFAOYSA-N 292.425 4.541 0 40 CJAB Cc1ccc(C)c(C(=O)Nc2cccc(C(F)(F)F)c2)c1 514606 MXOMJXMCIFEQEK-UHFFFAOYSA-N 293.288 4.575 0 40 CJAB Cc1ccc(-c2c[nH]cc2[C@H](O)c2ccc(Cl)cc2)cc1 3105601 BZIZYCYVVRLUQU-GOSISDBHSA-N 297.785 4.725 0 40 CJAB COc1ccc(C(c2ccc(C)o2)c2ccc(C)o2)cc1 3848482 RQNIXPZTIHJGQQ-UHFFFAOYSA-N 282.339 4.678 0 40 CJAB biogenic CC(C)c1ccc2nc(NC(=O)c3ccccc3)sc2c1 4348274 BDNXYQCZCHAMEW-UHFFFAOYSA-N 296.395 4.672 0 40 CJAB CC1=NN2[C@H](C1)c1ccccc1O[C@@H]2c1ccc(Cl)cc1 4693683 RQFIFFXWOYKRCC-NVXWUHKLSA-N 298.773 4.554 0 40 CJAB S=C(NCCC1=CCCCC1)Nc1cccc(Cl)c1 5944251 IBTNCFRKVLLGFJ-UHFFFAOYSA-N 294.851 4.517 0 40 CJAB Cc1ccc(NC(=S)Nc2ccc(C)c(F)c2)c(C)c1 6964802 VDSVGISBBWMDSC-UHFFFAOYSA-N 288.391 4.560 0 40 CJAB COc1ccccc1-c1[nH]nc2c1[C@H](C)CC[C@H]2C(C)C 8578053 DOCULXUTTBJQHV-OLZOCXBDSA-N 284.403 4.722 0 40 CJAB Cc1ccc(C)c(NC(=O)c2ccc3[nH]c(C)c(C)c3c2)c1 12951378 BSBAFXXINFXLIL-UHFFFAOYSA-N 292.382 4.654 0 40 CJAB CC[C@@H](C(=O)c1ccccc1SC)c1ccccc1 575358690 NYBHRFRDMAIILS-CQSZACIVSA-N 270.397 4.785 0 40 CJAB CCC(C)(C)C(=O)c1cccc(C(F)(F)F)c1C 575360729 LHENBOHXJPUGRB-UHFFFAOYSA-N 258.283 4.633 0 40 CJAB CCc1c(-c2ccc(Cl)cc2)nc2n1Cc1ccccc1-2 245550 LBUQIPHUBXAINE-UHFFFAOYSA-N 294.785 4.795 0 40 CJAB Fc1ccc(NCc2c(F)cccc2Cl)cc1Cl 571389 NELHBZPIKRZHHY-UHFFFAOYSA-N 288.124 4.884 0 40 CJAB Clc1ccc(Nc2ccccn2)cc1Nc1ccccn1 1235513 LHIWVJKXUAIGRF-UHFFFAOYSA-N 296.761 4.617 0 40 CJAB C[C@@H]1Nc2ccccc2C=C1c1ccc2ccccc2n1 4043445 ABMVLXZBJHXPPE-ZDUSSCGKSA-N 272.351 4.589 0 40 CJAB c1ccc(-c2cc(N3CCCC3)nc3ccccc23)cc1 6190388 OBIPNEMSNXSPFH-UHFFFAOYSA-N 274.367 4.502 0 40 CJAB CCSc1ccccc1C(=O)Nc1cccc(Cl)c1 7069015 WSAVCEVIISJLSG-UHFFFAOYSA-N 291.803 4.704 0 40 CJAB COc1ccc2c(c1)CCC1=C2CC[C@]2(C)C(=O)CCC[C@H]12 8617439 CDCUHRTZLOKMFC-QUCCMNQESA-N 296.410 4.564 0 40 CJAB biogenic CC(C)(C)NCc1ccc(-c2cccc(C(F)(F)F)c2)o1 20158603 ZENILWQKVVHDOE-UHFFFAOYSA-N 297.320 4.854 0 40 CJAB Clc1ccc2nc(Cc3ccccc3)sc2c1 34156553 XUVYZYHLRHDRSV-UHFFFAOYSA-N 259.761 4.541 0 40 CJAB Fc1ccc2nc(-c3ccccc3Cl)sc2c1 45920096 MWUOQKVCURIUAV-UHFFFAOYSA-N 263.724 4.756 0 40 CJAB CCOc1ccc(-c2nc3ccc(C)cc3s2)cc1 73635065 AZFTWUQDMMNFBC-UHFFFAOYSA-N 269.369 4.670 0 40 CJAB Fc1cccc(SCc2ccc(F)cc2Cl)c1 95733244 XUJLKARRMNQNKV-UHFFFAOYSA-N 270.731 4.911 0 40 CJAB CC1(C)O[C@H](c2ccccc2)c2cccn2-c2ccccc21 98174894 MBKBBDDYQVADOL-LJQANCHMSA-N 289.378 4.832 0 40 CJAB Cc1cc(C)c2oc(-c3ccccc3Cl)cc(=O)c2c1 150937 PEZDIGKUVKAFHV-UHFFFAOYSA-N 284.742 4.730 0 40 CJAB Clc1ccc2nc(-c3ccccc3)nc(Cl)c2c1 1618645 XALHJBONTKQNKI-UHFFFAOYSA-N 275.138 4.604 0 40 CJAB Cc1[nH]c2ccccc2c1Cc1c(C)[nH]c2ccccc12 1696477 SAHVNKPLKUYHAO-UHFFFAOYSA-N 274.367 4.857 0 40 CJAB O=C(O)[C@@H]1c2ccccc2-c2c(-c3ccccc3)cccc21 5062784 QQVOPIROBOUADF-LJQANCHMSA-N 286.330 4.551 0 40 CJAB O=C(C[C@@H]1C=CCC1)Nc1ccccc1Oc1ccccc1 12891966 OJJIUYMZGXKENL-OAHLLOKOSA-N 293.366 4.774 0 40 CJAB Cc1cc(O[C@H](C)c2nc3ccccc3[nH]2)ccc1Cl 21149751 SHIGCHTVRLVPBH-LLVKDONJSA-N 286.762 4.665 0 40 CJAB C[C@H](NC(=O)C[C@@H]1C=CCC1)c1ccc(Cl)cc1Cl 25913115 KDEISBZSUQLHSO-WDEREUQCSA-N 298.213 4.527 0 40 CJAB Clc1ccc(NC2=Nc3ccccc3SC2)cc1 35682729 TZLDRZWODOVIPA-UHFFFAOYSA-N 274.776 4.588 0 40 CJAB C[C@H](CC(=O)c1ccc(Cl)cc1)CC(C)(C)C 36941666 OOTYGZJPHBSRGP-LLVKDONJSA-N 252.785 4.985 0 40 CJAB N[C@H]1c2cc(Cl)ccc2-c2c(Cl)cc(Cl)cc21 72162127 XTVNNYMBOYVBEJ-ZDUSSCGKSA-N 284.573 4.675 0 40 CJAB Fc1ccc([C@@H]2CCCCN2Cc2ccccc2)cc1 72221855 LNOVHUJTGBSHTP-SFHVURJKSA-N 269.363 4.553 0 40 CJAB Cc1cc(-c2nc3cc(Cl)ccc3[nH]2)ccc1Cl 138299770 ACKARLRQKKHCLW-UHFFFAOYSA-N 277.154 4.845 0 40 CJAB Cc1ccc2oc(-c3cccc(-n4cccc4)c3)nc2c1 226281027 YTVIGKLWGITYDH-UHFFFAOYSA-N 274.323 4.594 0 40 CJAB Cc1ccn2c(NC3CCCCC3)c(C(C)C)nc2c1 411912 ZBWSHOLUYWNVJW-UHFFFAOYSA-N 271.408 4.511 0 40 CJAB CCCCC[C@H](Oc1ccc(Cl)cc1C)C(=O)OCC 5783238 SSNOEHAOMJZHSD-HNNXBMFYSA-N 298.810 4.539 0 40 CJAB Cc1ccc(NC(=S)N[C@@H](C)c2ccc(C)cc2C)cc1 6966260 RFSBNHOLRMDPLY-HNNXBMFYSA-N 298.455 4.659 0 40 CJAB CCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21 13383071 CDBDULHNWQRYSY-HUUCEWRRSA-N 286.415 4.956 0 40 CJAB Cc1ccc(N)c(Oc2cc(C)ccc2C(C)C)c1 14629766 YDGVSVQTFRVCMN-UHFFFAOYSA-N 255.361 4.801 0 40 CJAB Cc1ccc(C(=O)c2cc3cc(Cl)ccc3o2)s1 20362846 NDOJJMAAJUAPCH-UHFFFAOYSA-N 276.744 4.687 0 40 CJAB COc1ccc(-c2ccc(C(=O)c3ccccc3)cc2)cc1 38884832 CSEADVGOSDRCEL-UHFFFAOYSA-N 288.346 4.593 0 40 CJAB CCCCCCOc1ccc(C(=O)c2ccc(C)cn2)cc1 45028563 YBOUIKURZCIEBK-UHFFFAOYSA-N 297.398 4.580 0 40 CJAB CN1CCCC[C@H]1c1cccnc1SC1CCCCC1 72217316 ZPEUWVAZKPHVJQ-INIZCTEOSA-N 290.476 4.663 0 40 CJAB Fc1ccc(-c2cc(Cl)nc(-c3ccccc3)n2)cc1 78401151 BFRQUGNRFRMAPG-UHFFFAOYSA-N 284.721 4.603 0 40 CJAB C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3CCC(=O)C[C@]3(C)[C@H]1CC2 118928281 ROVSAVJEBQAVFO-PFFQMSPKSA-N 274.448 4.988 0 40 CJAB COc1c(Cl)cc(-c2nc3ccccc3[nH]2)cc1Cl 169968777 RRFZKFWNOMRSNW-UHFFFAOYSA-N 293.153 4.545 0 40 CJAB CC(C)(C)c1ccc(NC(=O)Oc2ccccc2)cc1 1569057 OJZJVFSXQNGKBQ-UHFFFAOYSA-N 269.344 4.595 0 40 CJAB CC[C@@]1(C)c2cc(C)c(C(C)=O)cc2C(C)(C)[C@H]1C 1747566 XVVKDBNRVVPPRQ-FZKQIMNGSA-N 258.405 4.793 0 40 CJAB COc1ccc2sc(Nc3ccc(Cl)cc3)nc2c1 5122860 OSKZZUMXCPKFKB-UHFFFAOYSA-N 290.775 4.702 0 40 CJAB CSc1nc(Sc2ccccc2)c2ccsc2n1 5746917 UOXYQFTVSFGYEF-UHFFFAOYSA-N 290.438 4.564 0 40 CJAB C[N+]1=C(/C=C/C=C/c2ccccc2)C(C)(C)c2ccccc21 5964000 UCYCUKPXSXWMAD-MBZASZPWSA-N 288.414 4.962 0 40 CJAB CN(c1cccc(Cl)c1)c1sccc1-n1cccc1 6397025 LCNXQUTZDOTAMZ-UHFFFAOYSA-N 288.803 4.960 0 40 CJAB Cc1ccsc1CN[C@@H](C)C12CC3CC(CC(C3)C1)C2 16363159 YLOXCRXMBQBKGT-IILDEKEXSA-N 289.488 4.751 0 40 CJAB C[C@@H](NC(=O)C[C@H]1C=CCC1)c1ccc(Cl)c(Cl)c1 25915860 DBGQPXJDNHTQKE-MNOVXSKESA-N 298.213 4.527 0 40 CJAB C=CC(=O)O[C@H]1CCC[C@@H]([C@@H]2C[C@H]3CC[C@]2(C)C3(C)C)C1 98074323 ZFPQUNUXAJOJHO-CLLBMXBRSA-N 290.447 4.737 0 40 CJAB C1=C[C@]23C[C@H](c4ccccc42)[C@H]2c4ccccc4[C@]23C=C1 104134078 VOZQBOJXCZJSGZ-RZXSNQJFSA-N 268.359 4.587 0 40 CJAB Cc1ccc2nc(Cc3cccc(C(F)(F)F)c3)oc2c1 199803336 CCAPDAKQRGEVBU-UHFFFAOYSA-N 291.272 4.746 0 40 CJAB CC(C)C1(NC(=S)Nc2ccc(Cl)cc2)CCCC1 225845210 SYLDESRGBJSRGX-UHFFFAOYSA-N 296.867 4.595 0 40 CJAB CCNc1cc(C)c2oc(-c3ccc(C)cc3)nc2c1 226282369 QAJQAHOKWVZBPN-UHFFFAOYSA-N 266.344 4.543 0 40 CJAB Cc1cc(Br)ccc1C(=O)CCC1CCCC1 304113745 WXMCYZYPNFKJOG-UHFFFAOYSA-N 295.220 4.911 0 40 CJAB Clc1ccccc1-c1csc(-c2ccncc2)n1 144895 UDDJLSIGJQJWBN-UHFFFAOYSA-N 272.760 4.526 0 40 CJAB Cc1c(-c2ccc(Cl)cc2)c(=O)oc2ccc(F)cc12 2243264 CCFREWLDFUDWAK-UHFFFAOYSA-N 288.705 4.561 0 40 CJAB CCCCCC[C@@H](NC=O)c1ccc(Cl)cc1Cl 4548412 FAXNQZVFMQCEBO-CQSZACIVSA-N 288.218 4.751 0 40 CJAB CC(C)c1ccc(NC(=O)c2cc3sccc3n2C)cc1 4971191 MMHHCWFUAJNORW-UHFFFAOYSA-N 298.411 4.616 0 40 CJAB CCCn1c(/C=C/c2ccc(F)cc2)nc2ccccc21 5545445 OVWJNCPHTYEIAL-FMIVXFBMSA-N 280.346 4.756 0 40 CJAB CCN(C(=O)c1oc2ccc(C)cc2c1C)c1ccccc1 6654796 NOAGCYPWIWMTTO-UHFFFAOYSA-N 293.366 4.716 0 40 CJAB Cc1ccc2nc(-c3ccc(Br)cc3)oc2c1 8190880 VVUJDVNUBZSQNG-UHFFFAOYSA-N 288.144 4.566 0 40 CJAB c1ccc(C2=N[C@H](c3ccccc3)N[C@H]2c2ccccc2)cc1 16980003 CLVKYASKPZRLBC-PZJWPPBQSA-N 298.389 4.519 0 40 CJAB CSc1ccc(NC(=O)[C@H]2[C@H](C=C(C)C)C2(C)C)cc1 22007961 MLAAEIYFLUZWAH-LSDHHAIUSA-N 289.444 4.585 0 40 CJAB CCCCc1ccc(C(=O)c2ccccc2C)cc1 37355168 JDPFQUORKLTVSY-UHFFFAOYSA-N 252.357 4.569 0 40 CJAB CC(C)(C)CC(C)(C)c1ccc(O[C@H]2CCCNC2)cc1 42782867 IVRZLULHTVIYHD-KRWDZBQOSA-N 289.463 4.531 0 40 CJAB CCCCN1CCC[C@H]1c1ccc(SC(C)(C)C)nc1 72217367 DAHMARWLNIUVJG-HNNXBMFYSA-N 292.492 4.909 0 40 CJAB CC1(C)[C@@H]2CC[C@]1(C)[C@H]1Sc3ccccc3N=C21 100928174 DDZQNHLLYXFMOE-FUEDEBDSSA-N 257.402 4.690 0 40 CJAB C[C@@]12C[C@H](c3ccccc3N1)[C@H]1C[C@]2(C)Nc2ccccc21 104214349 BUBFKGPFTSSQPA-JSJNYSNDSA-N 290.410 4.716 0 40 CJAB COc1cc(C)c(C(=O)C[C@@H](C)CC(C)(C)C)cc1C 229506212 UQQFQDAJIGOREN-GFCCVEGCSA-N 276.420 4.957 0 40 CJAB O=C(CCCCCBr)c1ccc(Cl)s1 382733150 VNSANQPLAWUBSC-UHFFFAOYSA-N 295.629 4.540 0 40 CJAB CC[C@@H](C(=O)c1cccc(F)c1C)c1ccccc1 575357392 ITMYXYHFGKDAHZ-CQSZACIVSA-N 256.320 4.511 0 40 CJAB Clc1ccc(-c2nnc(-c3ccc(Cl)cc3)o2)cc1 171724 VZHHQRLWCMQJJJ-UHFFFAOYSA-N 291.137 4.710 0 40 CJAB biogenic Cc1ccc(NC(=O)Oc2cccc(C(F)(F)F)c2)cc1 1739443 BSHVVYAIUXPQEV-UHFFFAOYSA-N 295.260 4.625 0 40 CJAB CCCOc1cc(C)cc2oc(=O)cc(-c3ccccc3)c12 1797536 GPLFVIIVNMYSGO-UHFFFAOYSA-N 294.350 4.557 0 40 CJAB biogenic Cc1c(-c2cn3ccccc3n2)sc2ccccc12 6025160 WCUBWIXRELWOFR-UHFFFAOYSA-N 264.353 4.524 0 40 CJAB CCc1ccccc1NC(=O)c1ccc(C(F)(F)F)cc1 7724246 PCJVWZAZQWJFID-UHFFFAOYSA-N 293.288 4.520 0 40 CJAB CC(C)=CCC/C(C)=C\COC(=O)Nc1ccccc1 17162623 ZZWFXLQKPWUNLX-QINSGFPZSA-N 273.376 4.928 0 40 CJAB in-vitro Cc1ccc([C@H](C)NC(=O)Nc2cccc(C(C)C)c2)o1 57996513 XFFLNVQVNPCEDK-ZDUSSCGKSA-N 286.375 4.594 0 40 CJAB CC[C@H](NC(=O)c1ccc(C)cc1C)c1ccc(C)cc1C 222537418 GCJKFUMWTDKHCW-IBGZPJMESA-N 295.426 4.801 0 40 CJAB c1ccc(CN2[C@H]3CCC[C@@H]2CC(c2ccccc2)C3)cc1 1688539 GUKVQGJUHKIGAP-SEJPIABJSA-N 291.438 4.987 0 40 CJAB Cc1ccc(C)c(SCC(=O)Nc2cccc(C)c2C)c1 2628075 VIZBBWNWFKVIRV-UHFFFAOYSA-N 299.439 4.651 0 40 CJAB FC(F)(F)c1cccc(SCCOc2ccccc2)c1 3470102 POPPCWGLEPOIIP-UHFFFAOYSA-N 298.329 4.877 0 40 CJAB Oc1cccc2c(NCc3cccc4[nH]ccc34)cccc12 15423626 ZKMHQRQBNSJNAL-UHFFFAOYSA-N 288.350 4.639 0 40 CJAB Cc1cccc2[nH]c(COc3ccccc3C(C)C)nc12 33004139 CQDTVXCELUPRCV-UHFFFAOYSA-N 280.371 4.574 0 40 CJAB C[C@H](N[C@H](C)Cc1ccsc1)c1ccc(F)c(Cl)c1 49155633 HVWXLCFOWPTTFJ-MNOVXSKESA-N 297.826 4.822 0 40 CJAB COCc1nc(-c2ccc3c(c2)-c2ccccc2C3)cs1 63631041 NIPUKRMYJGXWCZ-UHFFFAOYSA-N 293.391 4.528 0 40 CJAB CC(C)CN1CCC[C@H]1c1cccnc1Nc1ccccc1 72214142 MGYGJWOLFJQBQE-SFHVURJKSA-N 295.430 4.618 0 40 CJAB CCc1ccc(-c2nc3cc(CC)ccc3o2)cc1 73639664 OFWRHUMQXYEHTC-UHFFFAOYSA-N 251.329 4.620 0 40 CJAB COc1ccc([C@H]2COc3ccc(C(C)(C)C)cc3N2)cc1 96531376 OOWBRTXMJNAIGC-QGZVFWFLSA-N 297.398 4.538 0 40 CJAB CCCC(CCC)C(=O)c1ccccc1OC(F)F 575361266 WCCYHWMLAZEKER-UHFFFAOYSA-N 270.319 4.687 0 40 CJAB Nc1c(Cl)cc2oc(-c3ccc(F)cc3)nc2c1Cl 570183 MLYFCNFBPWKGKS-UHFFFAOYSA-N 297.116 4.523 0 40 CJAB CCc1cc(CSc2ccc(Cl)cc2)ccc1N 1614800 LUVASXJGZNZQOU-UHFFFAOYSA-N 277.820 4.777 0 40 CJAB CCCSC1=NC2(CCCCC2)[C@@H]2CCCC[C@H]2O1 2274902 IUURZZLUVCQAQI-ZIAGYGMSSA-N 281.465 4.778 0 40 CJAB CSc1ccccc1C(=O)CCc1cccc(C)c1C 2517432 SUSVGWSLYLICFE-UHFFFAOYSA-N 284.424 4.841 0 40 CJAB Nc1ccc(-c2ccccc2OCc2ccccc2)cc1 2525604 UKOXHXPMLHLRRR-UHFFFAOYSA-N 275.351 4.515 0 40 CJAB CCCCCCc1ccc(C(OCC)OCC)cc1 2539255 ZNJWMCAMNLPWBX-UHFFFAOYSA-N 264.409 4.881 0 40 CJAB Cc1ccc(C)c(-c2csc(-c3cccc(N)c3)n2)c1 4245332 DVQMWNHUTDVMGN-UHFFFAOYSA-N 280.396 4.676 0 40 CJAB O=C(O)c1ccc(C(c2ccccc2)c2ccccc2)cc1 4802802 KTNIWSQXLLXJEH-UHFFFAOYSA-N 288.346 4.565 0 40 CJAB Cc1cc(Cl)ccc1Oc1cc2ccccc2oc1=O 5750132 UXRVCSUYTMXZMW-UHFFFAOYSA-N 286.714 4.547 0 40 CJAB Clc1cccc(Nc2ncnc3c2oc2ccccc23)c1 17248695 NEGWWFQGOIFNFG-UHFFFAOYSA-N 295.729 4.773 0 40 CJAB Cc1cc(C)cc(OCCNc2ccccc2OC(C)C)c1 19737474 INRJNPLOABUETK-UHFFFAOYSA-N 299.414 4.582 0 40 CJAB CC(C)(C)c1ccc(NCc2ccc(F)cc2)cc1 21519018 KNXIXPSERNYUGK-UHFFFAOYSA-N 257.352 4.735 0 40 CJAB Cc1ccc(-c2c[nH]c(=S)n2Cc2ccccc2)cc1 26422999 ZUQQPRRDRCWTJY-UHFFFAOYSA-N 280.396 4.569 0 40 CJAB CCOc1ccc2c(c1)CC[C@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@H]12 35023335 HJKAXJBZYISPAD-GNBUJSLZSA-N 298.426 4.511 0 40 CJAB Cc1cc(C)cc(NC(=S)NC2(C(C)C)CCCC2)c1 225842719 FXNRZPQYJCDLIJ-UHFFFAOYSA-N 290.476 4.559 0 40 CJAB CCNc1ccc2nc(-c3ccc(Cl)cc3)oc2c1 226284299 VLDFNXKENWBNTD-UHFFFAOYSA-N 272.735 4.580 0 40 CJAB Cc1ccc(NC(=O)[C@H](C)c2ccc(CC(C)C)cc2)cc1 1006402 BDOGKBVGSCZCRA-MRXNPFEDSA-N 295.426 4.936 0 40 CJAB Cc1ccc(C(=O)Oc2ccc(Cl)c(C)c2Cl)cc1 1705355 AIDPPNRGCMPIJJ-UHFFFAOYSA-N 295.165 4.829 0 40 CJAB CCCCOP(=O)(OCCCC)N(C)c1ccccc1 1737487 FDBKWZKFVMRFEY-UHFFFAOYSA-N 299.351 4.864 0 40 CJAB C[C@H](c1ccccc1C(=O)O)c1cc(F)cc2ccccc12 2037088 IBWDFQLDPNJYEA-GFCCVEGCSA-N 294.325 4.829 0 40 CJAB Cc1cccc(-c2n[nH]c(=S)n2[C@@H]2CCCC[C@@H]2C)c1 6812580 LPNCAQYNYHSUOT-GXTWGEPZSA-N 287.432 4.667 0 40 CJAB Cc1ccc(C(=O)Nc2c(C)cccc2C(C)C)c(C)c1 12779127 TWOIPDUDVMYBPD-UHFFFAOYSA-N 281.399 4.988 0 40 CJAB C(=C1c2ccccc2-c2ccccc21)c1ccncc1 13283063 YVNXZDHQCSSQMR-UHFFFAOYSA-N 255.320 4.651 0 40 CJAB in-vivo CCc1c(-c2nnc(-c3ccc(C)cc3C)o2)csc1C 17024644 FTSBXXPGUORSRQ-UHFFFAOYSA-N 298.411 4.953 0 40 CJAB N=C(Nc1ccc(Cl)cc1)c1cccc(C(F)(F)F)c1 20384770 VFFZITYEDZLZRB-UHFFFAOYSA-N 298.695 4.796 0 40 CJAB CSc1ncc(-c2ccc(C)cc2)n1-c1ccccc1 44085306 QNFABBBNKAYIOG-UHFFFAOYSA-N 280.396 4.570 0 40 CJAB CCCCCCOc1ccc(C(=O)c2ccnc(C)c2)cc1 45038571 CJFYRWRPYOGIBC-UHFFFAOYSA-N 297.398 4.580 0 40 CJAB Nc1ccc(-c2nc3ccccc3n2C2CCCCC2)cc1 73740063 WKSLPGOAFWECFU-UHFFFAOYSA-N 291.398 4.791 0 40 CJAB Cc1ccccc1N(C)c1cc(Br)ccc1F 95915620 UFGJGLOMRNQFIG-UHFFFAOYSA-N 294.167 4.665 0 40 CJAB Clc1ccc2oc(C34CC5CC(CC(C5)C3)C4)nc2c1 226302333 DYWDHXZBLTYTRY-UHFFFAOYSA-N 287.790 4.949 0 40 CJAB CCC(C)(C)C(=O)c1ccc(Br)cc1Cl 393792678 KILMSEGDCQKGMD-UHFFFAOYSA-N 289.600 4.721 0 40 CJAB Cc1ccc(C(=O)Nc2cccc3ccccc23)cc1C 362147 GWGNXZDLXLRCCU-UHFFFAOYSA-N 275.351 4.709 0 40 CJAB Fc1cccc(CSc2ccc(-c3ccccc3)nn2)c1 4355325 BCERRFUKHTVGOS-UHFFFAOYSA-N 296.370 4.575 0 40 CJAB C[C@@H]1O[C@H]2c3cccc4cccc(c34)[C@H]2N1c1ccccc1 4661589 IOLVBAMCRSDABM-SVIJTADQSA-N 287.362 4.818 0 40 CJAB CCCCCNC(=O)CC(c1ccccc1)c1ccccc1 5418572 GKXRQQWQCKFHKT-UHFFFAOYSA-N 295.426 4.515 0 40 CJAB CC1=Nc2ccccc2N=C2C[C@H](c3ccco3)CC(O)=C12 6077358 IHUJRGXALUKGLH-LBPRGKRZSA-N 292.338 4.848 0 40 CJAB CC[C@H](C)c1ccccc1NC(=O)c1ccc2c(c1)CCC2 12938606 IPKVXKGTIAATAY-AWEZNQCLSA-N 293.410 4.941 0 40 CJAB CSc1ccc(/C=C2/C=Cc3ccccc32)cc1 16923294 BLDWJYPPZFJELO-QINSGFPZSA-N 250.366 4.976 0 40 CJAB CC(C)c1ccc(N2C(=O)CS[C@@H]2c2ccccc2)cc1 19927388 UIDKONFXFXQHPB-GOSISDBHSA-N 297.423 4.589 0 40 CJAB Cc1ccccc1COc1c(Cl)cc(C=O)cc1Cl 35657483 WVUJZIDRZRVJHH-UHFFFAOYSA-N 295.165 4.693 0 40 CJAB Clc1nc(Cl)c2c(-c3ccccc3)csc2n1 41582550 BEWMVQBIACDTCL-UHFFFAOYSA-N 281.167 4.665 0 40 CJAB COc1ccc(-c2nc3c(Cl)cccc3s2)cc1 45920881 WXVVPZUPCKOBJV-UHFFFAOYSA-N 275.760 4.625 0 40 CJAB Cc1ccc(C)c(C(=O)N[C@@H](CC(C)C)c2ccccc2)c1 225464726 KTZMPJAQWUFJKI-IBGZPJMESA-N 295.426 4.821 0 40 CJAB Cc1ccc(-c2cnc(-c3ccc(Cl)c(N)c3)o2)cc1 226103005 CGAVTLIFIFOSCT-UHFFFAOYSA-N 284.746 4.553 0 40 CJAB Clc1ccccc1OCc1cc(-c2ccccc2)no1 515186857 NZXYSXKWPGWRLI-UHFFFAOYSA-N 285.730 4.574 0 40 CJAB Cc1ccc(-c2nc(N)sc2-c2ccc(C)cc2)cc1 3266447 DLANDBNUPHBVOL-UHFFFAOYSA-N 280.396 4.676 0 40 CJAB CCc1cccc(CC)c1NC(=O)CCc1ccccc1F 19164400 BKQRGYQJZAIYEV-UHFFFAOYSA-N 299.389 4.522 0 40 CJAB Cc1cccc(C(=O)N[C@H](CC(C)C)c2ccccc2)c1 20460604 WUZBUFSJNVQASC-GOSISDBHSA-N 281.399 4.512 0 40 CJAB CCCC1Sc2sc(=S)sc2S1 44069261 QVGTUNLOIXSBRJ-UHFFFAOYSA-N 252.476 4.863 0 40 CJAB in-vitro Clc1ccccc1OCc1ccc(Br)cc1 70236431 VDSJQIBCCXPLEL-UHFFFAOYSA-N 297.579 4.682 0 40 CJAB CCC(C)(C)C(=O)c1ccc(Br)c(Cl)c1 379797594 LIQYDPWBGUSMKH-UHFFFAOYSA-N 289.600 4.721 0 40 CJAB CC[C@H](C)C(=O)c1cc(C(F)(F)F)ccc1Cl 382635409 BIOOIQDXPSXISL-ZETCQYMHSA-N 264.674 4.588 0 40 CJAB CCCC[C@H](CC)C(=O)c1cc(F)c(F)c(F)c1 382682332 BVIBXZIQCJBGGK-VIFPVBQESA-N 258.283 4.503 0 40 CJAB O=C1C[C@H](c2ccccc2)Oc2c1ccc1ccccc21 2566042 QEVIKVQRCYXXSA-GOSISDBHSA-N 274.319 4.546 0 40 CJAB biogenic,in-vivo Cc1cc(C)cc(C(=O)Nc2ccc(C)cc2Cl)c1 3432133 YDCQVXYRUWUPSE-UHFFFAOYSA-N 273.763 4.518 0 40 CJAB CSc1ccccc1C(=O)Nc1ccc(C(C)(C)C)cc1 3452373 HDBPJRUQLXYIOS-UHFFFAOYSA-N 299.439 4.958 0 40 CJAB CC(C)c1ccc(O[P@@](C)(=O)Nc2cccnc2)cc1 4045158 DDXVWACSLNHCCM-HXUWFJFHSA-N 290.303 4.519 0 40 CJAB Cc1cc(NCc2cccc(F)c2)ccc1Br 19908072 YBNBNZOEIXCIOS-UHFFFAOYSA-N 294.167 4.509 0 40 CJAB CC(C)C1=CC2=CC[C@@H]3[C@](C)(N)CCC[C@]3(C)[C@@H]2CC1 34770644 WGUAVOHEVMETEV-FCGDIQPGSA-N 273.464 4.833 0 40 CJAB FC(F)(F)c1cc([C@H]2CCCCN2)cc(C(F)(F)F)c1 35570810 ZFVOGCUIGCWQJH-LLVKDONJSA-N 297.242 4.539 0 40 CJAB CCCCc1ccc(C(=O)c2ccnc3ccccc23)cc1 83316264 GKFOWSOJRKKUOS-UHFFFAOYSA-N 289.378 4.808 0 40 CJAB CC[C@@H](c1ccc(N)cc1)[C@@H](CC)c1ccc(N)cc1 1509125 YORVBACNZYWHKD-ROUUACIJSA-N 268.404 4.538 0 40 CJAB Cn1c(-c2ccc(Cl)cc2)nc(=S)c2ccccc21 3850871 DRWRKZHEWZRBAN-UHFFFAOYSA-N 286.787 4.623 0 40 CJAB biogenic Nc1c2c(nc3ccccc13)[C@H](c1ccccc1)CCCC2 4726097 NKJZWALEDZRCRK-HNNXBMFYSA-N 288.394 4.675 0 40 CJAB CCSc1ccccc1C(=O)Nc1c(C)cc(C)cc1C 7068905 QZHLUVWZJAIZBV-UHFFFAOYSA-N 299.439 4.976 0 40 CJAB CC(C)(C)[C@@H](NC(=O)Nc1ccccc1)c1cccs1 40150027 BCOUMKQTDSFZMG-AWEZNQCLSA-N 288.416 4.657 0 40 CJAB O[C@@H](c1ccc(SC(F)(F)F)cc1)C1CCCC1 68863718 TUOPEPWUBRIJFU-GFCCVEGCSA-N 276.323 4.522 0 40 CJAB FC(F)(F)c1ccc(-c2cc3cccc(Cl)n3n2)cc1 90494689 YBVFASDMDTYYRZ-UHFFFAOYSA-N 296.679 4.674 0 40 CJAB Clc1cccc(Oc2ncnc3sccc23)c1Cl 3261967 FGKXEZWQGHSJRT-UHFFFAOYSA-N 297.166 4.790 0 40 CJAB C1=C[C@@H]2C=Cc3nc(-c4ccco4)c4c(c3[C@@H]2C=C1)CCC4 5014846 KQXXVPMBGOZKGW-ZIAGYGMSSA-N 287.362 4.683 0 40 CJAB Clc1ccc(-c2ccc(CNC3CC3)o2)cc1Cl 8229719 XNQBLHYSMWRECE-UHFFFAOYSA-N 282.170 4.505 0 40 CJAB CC(C)(C)c1ccccc1NC(=O)c1ccc2c(c1)CCC2 12915334 SLAGDTKQMHKFHB-UHFFFAOYSA-N 293.410 4.725 0 40 CJAB COc1ccc(Cl)cc1CNc1ccc(C)cc1C 35180023 CQCNVSQGQMTBBM-UHFFFAOYSA-N 275.779 4.578 0 40 CJAB CCC[C@@H](C)C(=O)c1ccc(Cl)cc1C(F)(F)F 575361075 PWNBQDCVBOPXQC-MRVPVSSYSA-N 278.701 4.978 0 40 CJAB Cc1ccccc1[C@@H]1CC(=O)c2c(ccc3ccccc23)N1 970469 LKFLSEAJUHBKET-SFHVURJKSA-N 287.362 4.888 0 40 CJAB Cc1cccc(-c2nnc(-c3ccc4ccccc4c3)o2)c1 1580796 YLFCOERIRVPSBD-UHFFFAOYSA-N 286.334 4.865 0 40 CJAB Clc1ccc(CSc2cnnc3ccccc23)cc1 1693159 FSGKLUMXHXGGCK-UHFFFAOYSA-N 286.787 4.576 0 40 CJAB Cc1ccc(CCC(=O)c2ccc(Cl)cc2F)cc1C 2517665 OKXUYAHXIKJNHH-UHFFFAOYSA-N 290.765 4.911 0 40 CJAB CCCCc1ccc(NC(=O)c2ccc(C)c(C)c2)cc1 4602649 XTCUMHJKDSUJCC-UHFFFAOYSA-N 281.399 4.898 0 40 CJAB CCCC[C@@H](CCc1ccccn1)C(=O)c1ccccc1 5421947 FQRDXTKRYLHTLF-KRWDZBQOSA-N 281.399 4.704 0 40 CJAB Cc1nc(Nc2ccccc2C(F)(F)F)sc1C 8388894 JWLKDLVGTPNZEE-UHFFFAOYSA-N 272.295 4.522 0 40 CJAB c1ccc(-c2cn3c(-c4ccccc4)csc3n2)cc1 13233973 OAMQFROUBZSKHD-UHFFFAOYSA-N 276.364 4.730 0 40 CJAB CC[C@@H](NC(=S)Nc1ccc(C)cc1)c1ccccc1C 225755693 DRSJWGQTVJMEGF-QGZVFWFLSA-N 298.455 4.741 0 40 CJAB C[C@@H](CC(=O)c1cc(F)c(F)c(F)c1)CC(C)(C)C 382684462 DKCSMDBZBZPVTF-VIFPVBQESA-N 272.310 4.749 0 40 CJAB Cc1oc2cc3oc(=O)c(C(C)C)c(C)c3cc2c1C 489515 DTHOJIMZBJAWGT-UHFFFAOYSA-N 270.328 4.588 0 40 CJAB biogenic O=C(Nc1nccs1)N(c1ccccc1)c1ccccc1 863599 UBPNKRLGTAIRBA-UHFFFAOYSA-N 295.367 4.513 0 40 CJAB C[C@@H]1O[C@@H]2c3cccc4cccc(c34)[C@@H]2N1c1ccccc1 1019528 IOLVBAMCRSDABM-QTJFZDIUSA-N 287.362 4.818 0 40 CJAB CC(C)(C)[C@H]1SC(=O)C[C@H]1C1=C[C@H](C(C)(C)C)SC1 4099303 PIYNOZQOWXPLOV-SCRDCRAPSA-N 298.517 4.769 0 40 CJAB CCCC[C@@H](CC)CNC(=O)Cc1cccc2ccccc12 4666503 DLGUYVHATYFABS-MRXNPFEDSA-N 297.442 4.715 0 40 CJAB Cc1ccc(CNc2ccc(Cl)c(Cl)c2)cc1 19737730 XOLPVOUIEWOSFO-UHFFFAOYSA-N 266.171 4.914 0 40 CJAB CCC(C)(C)c1ccc(OCCCN)c(C(C)(C)CC)c1 20000644 LEUVNJSYVKZXKE-UHFFFAOYSA-N 291.479 4.789 0 40 CJAB CCCCCc1ccc(NC(=O)c2cc(C3CC3)on2)cc1 25538834 ZGWWCXPOBAZMBD-UHFFFAOYSA-N 298.386 4.537 0 40 CJAB CC(C)c1ccccc1NC(=O)N[C@H]1CCCC[C@H]1C 40023821 MAKRIXNLACZDAE-HIFRSBDPSA-N 274.408 4.510 0 40 CJAB CC(C)[C@@H](NCc1cccc2cccnc12)c1ccccc1 248210978 DGUPQKFXPUQMTF-LJQANCHMSA-N 290.410 4.722 0 40 CJAB CCCCCC(=O)Nc1nc(-c2ccc(C)cc2)cs1 2082197 DQDQDCRAECKCQX-UHFFFAOYSA-N 288.416 4.637 0 40 CJAB CCCCC1CCC(c2nc(-c3cccnc3)no2)CC1 2860130 ONSXFINLHKAENC-UHFFFAOYSA-N 285.391 4.596 0 40 CJAB CC[C@@H](NC(=S)Nc1cccc(C)c1)c1ccc(C)cc1 6940585 NQSUBGVRPKKQDA-QGZVFWFLSA-N 298.455 4.741 0 40 CJAB CC(C)(C)[C@H]1CCc2c(sc3[nH]cnc(=S)c23)C1 13483208 PAXYINATQDOYHH-QMMMGPOBSA-N 278.446 4.505 0 40 CJAB CC[C@@H](NC(=O)/C=C/c1ccccc1Cl)c1ccccc1 20458520 XLJQNOAAADZTCL-GZKZCVOOSA-N 299.801 4.621 0 40 CJAB Fc1ccc(Nc2nc3ccccc3s2)cc1Cl 21951921 YFIZEGXPALQJHD-UHFFFAOYSA-N 278.739 4.832 0 40 CJAB Cc1ccc([C@@H](C)NC(=O)c2sc3ccccc3c2C)o1 23306419 PTLCXZYDOJCVHR-GFCCVEGCSA-N 299.395 4.602 0 40 CJAB CC(C)c1ccccc1NC(=O)N[C@@H]1CCC[C@@H](C)C1 48304265 QBVDYNKTYHGPHW-ZIAGYGMSSA-N 274.408 4.510 0 40 CJAB Cc1ccc([C@@H](O)c2c(C)ccc3ccccc23)cc1 160998847 FZLSPXONULVAAP-LJQANCHMSA-N 262.352 4.538 0 40 CJAB CCCC(CCC)C(=O)c1ccc(OC(F)(F)F)cc1 378893357 USYNRBXAURTJSC-UHFFFAOYSA-N 288.309 4.984 0 40 CJAB C=Cc1ccc(C(=O)[C@H](CC)c2ccccc2)cc1 575359045 POFFTZITKZNFIT-QGZVFWFLSA-N 250.341 4.706 0 40 CJAB Cc1ccc(NC(=O)N2[C@H]3CC[C@H]2CC(=C2CCC2)C3)cc1 1775970562 GKIAGABQLJBUEV-ROUUACIJSA-N 296.414 4.634 0 40 CJAB Cc1ccc(OC(=O)c2ccc(Cl)c(Cl)c2)cc1C 129438 SBCGPYZFIQDMKP-UHFFFAOYSA-N 295.165 4.829 0 40 CJAB CC(C)NC1CCC(c2ccccc2)(c2ccccc2)CC1 1482146 SBEOBYJLAQKTQX-UHFFFAOYSA-N 293.454 4.913 0 40 CJAB in-man CCCCCCOc1ccc(CNCCCC)cc1 19737885 JYVRWKGDBCVPRR-UHFFFAOYSA-N 263.425 4.535 0 40 CJAB CC[C@H]1CCCCN1c1ncc(C(F)(F)F)cc1Cl 42783538 OXZMEEDJAFVTIF-JTQLQIEISA-N 292.732 4.523 0 40 CJAB Cc1cc(SC(C)(C)C)cnc1NCc1ccccc1 72222343 LKKUMFCUGYGQQS-UHFFFAOYSA-N 286.444 4.893 0 40 CJAB O=C(c1ccc(F)c(Cl)c1)c1cc(Cl)ccc1F 95916182 BBKSUFWVXUVUOX-UHFFFAOYSA-N 287.092 4.503 0 40 CJAB CC[C@H](C(=O)c1ccc(N(CC)CC)cc1)c1ccccc1 575358026 CDOWHIVIFYOCIZ-IBGZPJMESA-N 295.426 4.909 0 40 CJAB Cc1nc(Nc2ccccc2)c2c3c(sc2n1)CCCC3 553731 BKZDUYPSBBTRAI-UHFFFAOYSA-N 295.411 4.622 0 40 CJAB C[C@]12CCC=C1[C@@H]1CCC3=CC(=O)CC[C@]3(C)[C@@H]1CC2 4264877 DDMOWPVLHPYMKT-AITUJVMLSA-N 270.416 4.829 0 40 CJAB c1ccc(C2=Nc3ccccc3N3[C@H]2[C@@H]3c2ccccc2)cc1 5023997 SZENTJBLWZQRKD-ZOAFEQKISA-N 296.373 4.751 0 40 CJAB Cc1ccc(NC(=S)Nc2cccc(C(C)C)c2)cc1 16243479 CWVPQYFULPFLGA-UHFFFAOYSA-N 284.428 4.927 0 40 CJAB CC(C)c1cccc(NC(=O)N(C)Cc2ccsc2)c1 40103905 INZMXIKVKKSFJG-UHFFFAOYSA-N 288.416 4.535 0 40 CJAB Oc1ccccc1-c1nc(-c2cc3ccccc3o2)cs1 48785581 KPXVPMOEBRZEQB-UHFFFAOYSA-N 293.347 4.929 0 40 CJAB Brc1ccccc1COCC1CCCCC1 71109467 YZZDGBNNYUFRHE-UHFFFAOYSA-N 283.209 4.546 0 40 CJAB Fc1ccc(Br)cc1-n1ccc2ccccc21 95915645 URJBMXSTFBGGEN-UHFFFAOYSA-N 290.135 4.532 0 40 CJAB CCc1ccc([C@H](C)N[C@H]2CCOc3c(F)cccc32)cc1 95967108 CKAZVVDOYJPHCK-UGSOOPFHSA-N 299.389 4.563 0 40 CJAB Cc1cc(F)ccc1C(=O)Nc1cc(Cl)ccc1Cl 107816427 KHDJTBOUBVMURY-UHFFFAOYSA-N 298.144 4.693 0 40 CJAB CC(C)C[C@H](N)C1(c2ccc(Cl)cc2Cl)CCC1 146146301 KZBDSUIDWXPGNE-AWEZNQCLSA-N 286.246 4.789 0 40 CJAB Clc1nc(-c2cccs2)nc2c1oc1ccccc12 217685136 NAUKIWKPPKLZCE-UHFFFAOYSA-N 286.743 4.758 0 40 CJAB CC(C)c1cccc([C@@H](C)C(=O)O)c1OCc1ccccc1 1776011176 ZHNFWIHZYKBPIV-CQSZACIVSA-N 298.382 4.577 0 40 CJAB CC(C)Cc1ccc([C@H](C)C(=O)c2cccs2)cc1 165843 JEZIDUYKLDSRDT-ZDUSSCGKSA-N 272.413 4.933 0 40 CJAB Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)c(C)c1 558014 RPZARDKRDPLMBQ-UHFFFAOYSA-N 293.288 4.575 0 40 CJAB Cc1ccccc1CCC(=O)c1ccc(C(F)(F)F)cc1 2516392 GPZPGQAGNLIGBX-UHFFFAOYSA-N 292.300 4.829 0 40 CJAB C[C@@H](CC(=O)O)C1(C)[C@H]2CCCC[C@@H]2[C@H]2CCCC[C@H]21 4972291 GJUYKFARMGIZHZ-LXIDACFUSA-N 278.436 4.730 0 40 CJAB O=C(Nc1cccc2ccccc12)NC1CCCCCC1 6238017 DCROBRMCJFACCW-UHFFFAOYSA-N 282.387 4.684 0 40 CJAB CCCCc1ccc(C(=O)CCc2ccccc2)cc1 37355094 RZOSUQFFWVWWGO-UHFFFAOYSA-N 266.384 4.845 0 40 CJAB Brc1cccc2sc3ccccc3c12 38264597 JESBGFNZNSEZMR-UHFFFAOYSA-N 263.159 4.817 0 40 CJAB Cc1cc(C)c2nc(-c3cccc4ccccc34)[nH]c2c1 70462755 CERUMRDKUFRAGZ-UHFFFAOYSA-N 272.351 5.000 0 40 CJAB Cc1cc(NC(=O)c2ccc(F)cc2)ccc1C(C)C 96346695 PDLWYTXSOLBIFF-UHFFFAOYSA-N 271.335 4.510 0 40 CJAB Cc1cc(NC(=O)C2(C)CCCC2)ccc1OCC(C)C 225597901 DOKNXVZALAQXNM-UHFFFAOYSA-N 289.419 4.549 0 40 CJAB CC(=O)c1c(C)nc2ccc(C)cc2c1-c1ccccc1 259881 WWMGIKVOVVVKRS-UHFFFAOYSA-N 275.351 4.721 0 40 CJAB Cc1ccc(C(=O)Oc2ccc(C)cc2C(C)C)cc1 363524 IHKHWSDLUBXSGY-UHFFFAOYSA-N 268.356 4.646 0 40 CJAB CCCCCC1CCC(c2ccc(C(N)=O)cc2)CC1 2074789 OYGOBEBTFIWHEP-UHFFFAOYSA-N 273.420 4.640 0 40 CJAB Cc1cc(C)c(NC(=O)[C@@H](C)Sc2ccccc2)c(C)c1 3383307 IOQLNWFRYLUOQH-OAHLLOKOSA-N 299.439 4.731 0 40 CJAB Cc1cc(C)cc(NC(=O)c2ccc(C(F)(F)F)cc2)c1 5687973 CSNLVWLLKQRZTE-UHFFFAOYSA-N 293.288 4.575 0 40 CJAB O=C(/C=C/c1ccc(F)cc1)Nc1ccc2ccccc2c1 5705165 TTZWAWCLPIOWCV-KPKJPENVSA-N 291.325 4.631 0 40 CJAB c1coc([C@@H]2Nc3c(ccc4ccccc34)[C@@H]3OCC[C@@H]23)c1 13712919 MTKYIPYNZIGFMJ-IPELMVKDSA-N 291.350 4.677 0 40 CJAB Cc1ccc(O[C@@H](C)c2nc3cc(C)c(C)cc3[nH]2)cc1C 21658847 VTWBRXOLXZNBAP-HNNXBMFYSA-N 294.398 4.937 0 40 CJAB Cc1ccc([C@H](C)NC(=O)c2sc3ccccc3c2C)o1 23306422 PTLCXZYDOJCVHR-LBPRGKRZSA-N 299.395 4.602 0 40 CJAB Cc1cc(C)cc(Oc2ccc(-n3cccc3)cc2)c1 64220191 KONJXPYOXMLVGG-UHFFFAOYSA-N 263.340 4.886 0 40 CJAB O=C(O)CCCCCCc1ccc(Cl)c(Cl)c1 604220540 DJOYZFOPAHDOIB-UHFFFAOYSA-N 275.175 4.571 0 40 CJAB Cc1cccc(C(=O)Nc2ccc3c(c2)Cc2ccccc2-3)c1 4838605 WUNFIAFXNRGUAA-UHFFFAOYSA-N 299.373 4.819 0 40 CJAB CCC(CC)c1nn2cc(-c3ccc(C)c(C)c3)nc2s1 5182392 PAEKHQYTXZTVDN-UHFFFAOYSA-N 299.443 4.978 0 40 CJAB Cc1ccc(C)c(NC(=O)c2[nH]c3ccccc3c2Cl)c1 40142794 VYJRHLCSTIXJJD-UHFFFAOYSA-N 298.773 4.690 0 40 CJAB CCCN1CCCC[C@H]1c1cccnc1Oc1ccccc1 72212218 JDIVFVBSQDAEMR-SFHVURJKSA-N 296.414 4.811 0 40 CJAB C[C@]12CC[C@H]3[C@@H](CCC4=CCCC[C@@]43C)[C@@H]1CC[C@H]2O 118922760 PTPHNYFLJRHMHK-KZYORJDKSA-N 274.448 4.700 0 40 CJAB C[C@H](CC(=O)c1c(F)cccc1F)CC(C)(C)C 165640804 AMUPOUQBDOAFBJ-SNVBAGLBSA-N 254.320 4.610 0 40 CJAB CCC(C)(C)C(=O)c1cc(Cl)cc(F)c1Cl 381274409 WMPXOVOZAKDSRU-UHFFFAOYSA-N 263.139 4.751 0 40 CJAB FC(F)(F)c1csc2cccc(Br)c12 1083812543 QIZHMTNSCQTQJK-UHFFFAOYSA-N 281.096 4.683 0 40 CJAB O=C(Nc1ccccc1Oc1ccccc1)c1cccs1 141110 CPGMTCLKGKOSER-UHFFFAOYSA-N 295.363 4.793 0 40 CJAB Cc1ccc(C)c(C(=O)Nc2cccc(Cl)c2Cl)c1 514753 DKOWTVGHBHUUGJ-UHFFFAOYSA-N 294.181 4.863 0 40 CJAB CCCCC(=O)O[C@H](C)COc1ccccc1[C@@H](C)CC 1584017 XJRUMOMMBHNSMK-LSDHHAIUSA-N 292.419 4.701 0 40 CJAB CCCC[C@@H](CC)C[C@H]1CCCC[C@@H]1OC(C)=O 4024366 MLJPLDNJQXMBNO-OAGGEKHMSA-N 254.414 4.715 0 40 CJAB Cc1ccccc1NC(=O)c1oc2c(Cl)cccc2c1C 6339192 QYLOAMNKFHVPAO-UHFFFAOYSA-N 299.757 4.955 0 40 CJAB CCCC(CCC)C(=O)Nc1cc(Cl)ccc1OC 8714242 QRVRLIKGKYSWRU-UHFFFAOYSA-N 283.799 4.504 0 40 CJAB C[C@H]1CCCC[C@@H]1NC(=O)Nc1cccc2ccccc12 11004488 HOUHYAGYHDDDII-BBRMVZONSA-N 282.387 4.540 0 40 CJAB CC(C)c1ccc(NC(=O)CCc2ccc(F)cc2)cc1 18115155 OKKUKBHRRONPIY-UHFFFAOYSA-N 285.362 4.520 0 40 CJAB Nc1cccc(-c2nc3cc(-c4ccccc4)ccc3o2)c1 38922395 MFTAADDQWNWPAG-UHFFFAOYSA-N 286.334 4.744 0 40 CJAB CC[C@H](C(=O)Nc1ccc(C(C)C)cc1)c1ccccc1 311428 ZXBNGZTYJNVTQS-SFHVURJKSA-N 281.399 4.942 0 40 CJAB CCCc1cc(=O)oc2c(C)c3oc4c(c3cc12)CCCC4 489607 WJSPFPQKWWYTED-UHFFFAOYSA-N 296.366 4.679 0 40 CJAB biogenic CC[C@@H](C)c1ccc(OCC(=O)Nc2cccc(C)c2)cc1 505802 AWIRTXGZXVIORH-OAHLLOKOSA-N 297.398 4.526 0 40 CJAB Cc1cc(Cl)cc(C)c1Oc1ccc(Cl)cc1N 2650768 XFQMQHXBYPNFFZ-UHFFFAOYSA-N 282.170 4.985 0 40 CJAB in-vitro Cc1ccc(-n2c(-c3ccccc3)c[nH]c2=S)c(C)c1 3434750 ITHHYOONFRHLIQ-UHFFFAOYSA-N 280.396 4.819 0 40 CJAB c1ccc([C@H]2c3ccccc3N[C@H]2c2ccccc2)cc1 3852523 RDJYFYCVYVTEKD-PMACEKPBSA-N 271.363 4.985 0 40 CJAB biogenic Cc1ccc(NC(=S)Nc2ccc(F)c(Cl)c2)cc1 5798825 XSJYMMPAXJJTBL-UHFFFAOYSA-N 294.782 4.596 0 40 CJAB CCc1cccc(C)c1NC(=O)CSc1ccc(C)cc1 6152463 HATKQPNQSZHXGR-UHFFFAOYSA-N 299.439 4.597 0 40 CJAB Cc1cccc(C(C)C)c1NC(=O)N(C)Cc1ccccc1 40098101 NMWOQJPDZKAABA-UHFFFAOYSA-N 296.414 4.782 0 40 CJAB Cc1cc(F)cc(C(=O)c2ccc(C(C)(C)C)cc2)c1 43210187 QVUUEPGFVBUYGI-UHFFFAOYSA-N 270.347 4.663 0 40 CJAB O=C(CCCC1CCCCC1)c1ccncc1Cl 91677835 KPIKVHKVRVPOFJ-UHFFFAOYSA-N 265.784 4.668 0 40 CJAB CC(C)(C)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 149601699 WAAXCCICZWYBNZ-UHFFFAOYSA-N 298.226 4.953 0 40 CJAB CCCN1c2cc(Cl)c(C(=O)O)cc2[C@H](C)CC1(C)C 260714177 BBNXHUBPPUUMJV-SNVBAGLBSA-N 295.810 4.540 0 40 CJAB Cc1cc(C)cc(NC(=O)Cc2cccc3ccccc23)c1 1006382 LZIUSPUSLUHJKQ-UHFFFAOYSA-N 289.378 4.638 0 40 CJAB CC[C@@H](C)n1c(Cc2ccccc2)nc2ccccc21 1470625 LOFKWHLXFNWREG-CQSZACIVSA-N 264.372 4.598 0 40 CJAB CC1=CC[C@H]([C@@H]2OC[C@H]3[C@H](C)[C@@H]2C(C)=C[C@H]3C)CC1 4027121 VTXVEGAHFHYVAS-JDLPWVQFSA-N 260.421 4.596 0 40 CJAB biogenic CCCCOc1ccc([C@@H]2CC[C@H](C(C)=O)[C@H](C)C2)cc1 4697367 MZUGNHBVTRMXGW-BJZITVGISA-N 288.431 4.974 0 40 CJAB Cc1ccc(/C=C/c2ccc3ccccc3n2)s1 5127942 UJLIXXCDBNQTAG-PKNBQFBNSA-N 251.354 4.775 0 40 CJAB Oc1ccccc1[C@H]1O[C@@H]2CCCC[C@@H]2C2=CCCC[C@H]21 13424792 OHGDLAIDNZPIJH-RGCFKVTRSA-N 284.399 4.749 0 40 CJAB O=c1oc2ccccc2cc1-c1cc(Cl)cc(Cl)c1 20160523 IVWCBNXOJUZNHX-UHFFFAOYSA-N 291.133 4.767 0 40 CJAB CC(=O)c1cc(Cl)sc1SCc1ccccc1 22002656 REGHIPPKDCMIBD-UHFFFAOYSA-N 282.817 4.896 0 40 CJAB in-vitro Cl/C(=C/c1ccc(Cl)cc1)c1nc2ccccc2[nH]1 33528137 KKYQBQSAPFVTQK-FMIVXFBMSA-N 289.165 4.953 0 40 CJAB CN1CCCC[C@@H]1c1ccc(SC2CCCCC2)nc1 72217255 MUHXNDAUGKACRY-MRXNPFEDSA-N 290.476 4.663 0 40 CJAB CCCCCCOc1cc(F)cc(Br)c1 96543420 VJVZOQCOKYJDHN-UHFFFAOYSA-N 275.161 4.547 0 40 CJAB Cc1ccc(C(=O)Nc2cccc(Cl)c2C)cc1C 362073 AZWFGMAMKFXTGS-UHFFFAOYSA-N 273.763 4.518 0 40 CJAB Cc1ccc(NC(=O)Cc2coc3cc(C)cc(C)c23)cc1 1448377 RBLBZFBRSGKKQZ-UHFFFAOYSA-N 293.366 4.539 0 40 CJAB Cc1ccc(CCC(=O)c2ccc(Cl)cc2)cc1C 2517645 MRBLVBBVECNFIY-UHFFFAOYSA-N 272.775 4.772 0 40 CJAB CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)/C=C/c1ccccc1 3154054 XUHLCFAFTMPEKX-OSWCZQMYSA-N 286.415 4.704 0 40 CJAB CC(C)(C)c1ccc([C@H](O)c2ccc(Cl)cc2)cc1 4242223 XYUQBWAERKVOQD-INIZCTEOSA-N 274.791 4.719 0 40 CJAB CCSc1ccccc1C(=O)Nc1ccccc1Cl 6439996 CBONBDJEOZFHNO-UHFFFAOYSA-N 291.803 4.704 0 40 CJAB S=c1[nH]cc(-c2ccc(Cl)cc2)n1C1CCCC1 13534964 FCINARUXBVINTB-UHFFFAOYSA-N 278.808 4.981 0 40 CJAB C[C@@H](c1ccccc1)N1COc2ccc3ccccc3c2C1 31669953 IOIHEJOGLDMHHY-HNNXBMFYSA-N 289.378 4.753 0 40 CJAB Cc1cc(C)c2nc(-c3ccc(Cl)cc3)[nH]c2c1 70462768 PRWUVOVYMVVRIG-UHFFFAOYSA-N 256.736 4.500 0 40 CJAB Fc1ccc(CSc2cccc(Cl)c2)c(F)c1 95733491 SMJYMGODFUMCKI-UHFFFAOYSA-N 270.731 4.911 0 40 CJAB CC(C)(C)[C@@H]1C=C([C@H]2CC(=O)S[C@H]2C(C)(C)C)CS1 239562995 PIYNOZQOWXPLOV-MBNYWOFBSA-N 298.517 4.769 0 40 CJAB COc1cc(C(=O)C[C@H](C)CC(C)(C)C)cc(F)c1F 575358443 WAEUONVDRPCZGJ-JTQLQIEISA-N 284.346 4.619 0 40 CJAB CC[C@@H](C(=O)c1ccc(SC)cc1)c1ccccc1 575358692 NYRDSJOPHDNXHD-MRXNPFEDSA-N 270.397 4.785 0 40 CJAB Cc1cccc(NC(=O)N2[C@H]3CC[C@H]2CC(=C2CCC2)C3)c1 1775970494 DSSMMXJJDQDITG-ROUUACIJSA-N 296.414 4.634 0 40 CJAB Clc1ccc(-c2cc(COc3ccccc3)on2)cc1 1393821 CYBLGWCAVOLVSV-UHFFFAOYSA-N 285.730 4.574 0 40 CJAB CCCC[C@H](CC)C(=O)Nc1nc2ccc(C)cc2s1 2086440 JZFXKSQJRNXSJI-LBPRGKRZSA-N 290.432 4.760 0 40 CJAB O[C@]1(c2ccccc2)CCCC[C@@H]1C1=CCCCC1 2227542 WHYXEWCXNYWBKU-MSOLQXFVSA-N 256.389 4.565 0 40 CJAB CSc1ccccc1C(=O)Nc1ccc(C)cc1Cl 3433253 NTNRNLINVRUMEC-UHFFFAOYSA-N 291.803 4.623 0 40 CJAB ClC1(Cl)C[C@@H]1CSc1cccc2cccnc12 9583315 FYSRLJDGSJKYAY-SNVBAGLBSA-N 284.211 4.521 0 40 CJAB Cc1cccc(CNc2cc(Cl)ccc2Cl)c1 19738054 JVUINUTYFFBAFG-UHFFFAOYSA-N 266.171 4.914 0 40 CJAB CSc1ccc(-c2nc3cc(Cl)ccc3[nH]2)cc1 21005467 LQYJAHSFYAFQFV-UHFFFAOYSA-N 274.776 4.605 0 40 CJAB CC1=N[C@](C)(Cc2ccccc2)S[C@H]1c1ccccc1 31771684 FRNDRWHMIAWHTQ-MSOLQXFVSA-N 281.424 4.894 0 40 CJAB Cc1cccc(NC(=O)N2CCC[C@@H]2c2cccc(C)c2)c1 36620750 BCXRVYCWQWITDX-GOSISDBHSA-N 294.398 4.672 0 40 CJAB CC(C)(C)C1(C)c2ccccc2Cc2ccccc21 71789364 IPAXIQRFXLVPAR-UHFFFAOYSA-N 250.385 4.943 0 40 CJAB O=C(CCC1CCCC1)c1cccc2ccccc12 79904029 DDWLTECTPPGYAE-UHFFFAOYSA-N 252.357 4.993 0 40 CJAB Cc1ccc(Sc2nc3ccc(C)cc3cc2C=O)cc1 89261582 HTNVODVHAPXYFK-UHFFFAOYSA-N 293.391 4.815 0 40 CJAB Cc1nc2cc(Cl)ccc2c(Cl)c1C(C)C 95534961 MWUFFWHUWWGUDJ-UHFFFAOYSA-N 254.160 4.973 0 40 CJAB Cc1cc(C)c(C(=O)Nc2cccc(OC(C)C)c2)cc1C 225647421 LZBDXWVTJADGCJ-UHFFFAOYSA-N 297.398 4.651 0 40 CJAB CC[C@@H]1c2ccccc2N[C@@H](Nc2ccccc2)[C@H]1C 245226410 VWJVLZDUPWVBAL-DHSIGJKJSA-N 266.388 4.680 0 40 CJAB Cc1c(C(=O)C(F)(F)Cl)cccc1-c1ccccc1 575242997 NYNXSJXPXHPMFW-UHFFFAOYSA-N 280.701 4.676 0 40 CJAB COc1ccc(-c2n[nH]c3c2[C@H](C)CC[C@@H]3C(C)C)cc1 387848 KGHOBCMCJCYPTD-IUODEOHRSA-N 284.403 4.722 0 40 CJAB ClC1(Cl)[C@H]2c3ccccc3-c3ccccc3[C@@H]21 1557154 HQGMQJUEHLYMOY-KBPBESRZSA-N 261.151 4.722 0 40 CJAB Cc1ccc(SCCC(=O)Nc2cc(C)cc(C)c2)cc1 5191427 GMLGPLPIMUENDM-UHFFFAOYSA-N 299.439 4.733 0 40 CJAB CCCC[C@H](CCc1ccccn1)C(=O)c1ccccc1 13284247 FQRDXTKRYLHTLF-QGZVFWFLSA-N 281.399 4.704 0 40 CJAB Cc1ccc([C@H](C)NC(=O)c2cc(C)c(C)cc2C)cc1C 225650796 IENOGTVIRYMYQQ-KRWDZBQOSA-N 295.426 4.720 0 40 CJAB C[C@]12CCC=C1[C@@H]1CC[C@@H]3C[C@H](O)CC[C@]3(C)[C@H]1CC2 253617540 USFFKSLFSYXDCE-OMEKBDSISA-N 274.448 4.700 0 40 CJAB c1ccc(C2=C(c3ccccc3)C23SCCS3)cc1 1583294 DNDZOQOMRNXBCS-UHFFFAOYSA-N 282.433 4.787 0 40 CJAB O=C(Nc1cccc2ccccc12)OCC1CCCC1 1715592 BRMILQKXQNBXMN-UHFFFAOYSA-N 269.344 4.579 0 40 CJAB Cc1cccc(NC(=O)c2cc(Cl)cc(Cl)c2)c1C 3165777 XGTFLYSRIRIFQN-UHFFFAOYSA-N 294.181 4.863 0 40 CJAB Cc1ccc(C(=O)C=Cc2ccc(Cl)cc2)cc1 4293639 WSEZVGWJTWBTQK-UHFFFAOYSA-N 256.732 4.545 0 40 CJAB biogenic c1ccc(-c2c3c(nc4ccccc24)CCS3)cc1 5689862 WCOUJUHCRFXAGA-UHFFFAOYSA-N 263.365 4.550 0 40 CJAB COc1cccc(/C=C/c2nc3cc(Cl)ccc3o2)c1 8321203 XWVDCEDYTXDLEU-VMPITWQZSA-N 285.730 4.660 0 40 CJAB Cc1cccc(C(=O)N[C@H](c2ccc(Cl)cc2)C2CC2)c1 12892244 RDUZTOWIYKHNHZ-KRWDZBQOSA-N 299.801 4.530 0 40 CJAB CSc1ccc(-c2cccc(Br)c2)cc1 15441439 VMXDLPFTWKCTBA-UHFFFAOYSA-N 279.202 4.838 0 40 CJAB Clc1ccc(-c2nc3cc(Cl)ccc3o2)cc1 16429698 OUUDBCFYINOZSI-UHFFFAOYSA-N 264.111 4.802 0 40 CJAB Fc1cccc(CNc2cc(Cl)cc(Cl)c2)c1 21010516 PPLXYHSJCYCORK-UHFFFAOYSA-N 270.134 4.745 0 40 CJAB CCCN1CCCC[C@H]1c1ccc(Oc2ccccc2)nc1 72212158 UFZJGQYPFBPZCR-SFHVURJKSA-N 296.414 4.811 0 40 CJAB CCc1ccc2oc(-c3cc(C)cc(C)c3)nc2c1 73639696 MGRNKCXAUNJGPM-UHFFFAOYSA-N 251.329 4.674 0 40 CJAB CCc1ccc([C@H](C)NC(=O)c2cc(C)c(C)cc2C)cc1 225653641 KXOAEAWAEFQFGK-INIZCTEOSA-N 295.426 4.665 0 40 CJAB Cc1ccc2oc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1 226291157 LAWCMKODDFYSNZ-UHFFFAOYSA-N 294.137 4.816 0 40 CJAB CCC[C@H](C)C(=O)c1cc(Cl)cc(F)c1Cl 309494738 CSHAQNQIRXVGHM-ZETCQYMHSA-N 263.139 4.751 0 40 CJAB Cc1cccc(OC(=O)c2ccc(Cl)c(Cl)c2)c1 361720 PZWMKBKDPBJQQR-UHFFFAOYSA-N 281.138 4.521 0 40 CJAB Clc1ccc2c(Nc3ccccc3Cl)ncnc2c1 1387037 RQMJVZYXVXMOTJ-UHFFFAOYSA-N 290.153 4.680 0 40 CJAB O=C(CCc1cccc(Cl)c1)c1ccc(Cl)cc1 2517230 FBODZBSXGUYQLO-UHFFFAOYSA-N 279.166 4.809 0 40 CJAB CCOC(=O)N[C@H](CC)c1ccc2oc3ccccc3c2c1 5046102 SRCXVHLXHVWERU-OAHLLOKOSA-N 297.354 4.783 0 40 CJAB Cc1ccc(S[C@H](C)C(=O)Nc2ccc(C)c(C)c2)cc1 8272567 OKOIXUQFNNAKPT-OAHLLOKOSA-N 299.439 4.731 0 40 CJAB Cc1cc(C)c(NC(=O)CCCc2cccs2)c(C)c1 12778917 DUPSUORZAZKLST-UHFFFAOYSA-N 287.428 4.635 0 40 CJAB Nc1cc(F)ccc1Oc1ccccc1-c1ccccc1 14629883 SRQQZVKAGCEJDZ-UHFFFAOYSA-N 279.314 4.867 0 40 CJAB O=C(Nc1ccc2c(c1)Cc1ccccc1-2)[C@H]1CC=CCC1 15760653 KTSFVYOMCDJBQV-AWEZNQCLSA-N 289.378 4.553 0 40 CJAB O=C(Nc1ccc(Cl)cc1)N1CCC[C@@H]2CCCC[C@H]21 16428341 XQFLKWWXKBZLOJ-SWLSCSKDSA-N 292.810 4.527 0 40 CJAB O=C(Nc1ccccc1)O[C@@H]1CC[C@@H]2CCCC[C@@H]2C1 16489677 AQKSTTQBSDNDSO-SQWLQELKSA-N 273.376 4.594 0 40 CJAB C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@@H]3CC[C@@]21C 17148657 LFCXTTKVDPTRKF-YCOHNSLCSA-N 274.448 4.700 0 40 CJAB O[C@H](c1ccc(-c2ccccc2)cc1)c1cccc(F)c1 40245087 YNMMBPYXAAQFLA-LJQANCHMSA-N 278.326 4.574 0 40 CJAB Fc1cccc(SCc2ccc(Cl)cc2)c1 95733268 WJYUIUUFMKCIPK-UHFFFAOYSA-N 252.741 4.771 0 40 CJAB CCCCCCOc1c(F)cc(F)cc1Br 96543412 WEENVOTWYPERSK-UHFFFAOYSA-N 293.151 4.686 0 40 CJAB c1ccc(COCCCCCOCc2ccccc2)cc1 117708342 GDFRUDFJELRDSS-UHFFFAOYSA-N 284.399 4.590 0 40 CJAB CCCCN1c2cc(C)c(C=O)cc2[C@H](C)CC1(C)C 260616140 FTHVDVKCWYWXEZ-CQSZACIVSA-N 273.420 4.700 0 40 CJAB C[C@]1(O)C(c2ccccc2)=C(c2ccccc2)c2ccccc21 1706228 FFHSTWUJRPTNQY-JOCHJYFZSA-N 298.385 4.867 0 40 CJAB CCCCc1[nH]c(C(=S)SCC)cc1CCC 5591158 OZHBKKHNYDCUCO-UHFFFAOYSA-N 269.479 4.738 0 40 CJAB Cc1ccc(NC(=S)Nc2ccc(F)cc2C)cc1C 13937310 WDFIBJILZKKPKW-UHFFFAOYSA-N 288.391 4.560 0 40 CJAB Clc1ccc(Cl)c(-c2nc3ccccc3o2)c1 16545297 JYDADDZMIMTQPX-UHFFFAOYSA-N 264.111 4.802 0 40 CJAB COc1ccc2c(c1)CCC1=C2CC[C@@]2(C)C(=O)CCC[C@@H]12 17353403 CDCUHRTZLOKMFC-AZUAARDMSA-N 296.410 4.564 0 40 CJAB Cc1cccc2cc(C(=O)Nc3ccccc3Cl)oc12 41306644 UHBQHNFLGAGXRW-UHFFFAOYSA-N 285.730 4.647 0 40 CJAB Cc1ccc(-c2nc3ccc(F)cc3s2)cc1C 45919999 ZUUXDFUJOSQSRI-UHFFFAOYSA-N 257.333 4.719 0 40 CJAB C1=CC2=CC=Cc3c(c(c4cccc5cccc3c54)=C1)C2 68568460 MJGXFBHNWAFESB-UHFFFAOYSA-N 266.343 4.558 0 40 CJAB CCCCCCC(=O)c1cccc(Br)c1 84676082 ZFSOGORLVXMPQH-UHFFFAOYSA-N 269.182 4.602 0 40 CJAB CCC[C@@H](C)C(=O)c1ccc(OCc2ccccc2)cc1 381943256 XXFCRRMJPNVZMR-OAHLLOKOSA-N 282.383 4.885 0 40 CJAB Cc1cccc(C(=O)Nc2c(C)cc(C)cc2Cl)c1 145261 VWMCSPKEMCFFCK-UHFFFAOYSA-N 273.763 4.518 0 40 CJAB O=C1C[C@@H](c2ccc(Cl)cc2)Oc2ccc(Cl)cc21 1671261 BRSHNJAWYFBJSD-HNNXBMFYSA-N 293.149 4.700 0 40 CJAB O=C(CCc1cc(F)cc(Cl)c1)c1ccc(F)c(F)c1 2517776 UHFCZAWIKZOAHT-UHFFFAOYSA-N 298.691 4.573 0 40 CJAB FC(F)(F)c1cccc(Oc2ncnc3sccc23)c1 3360898 YDMSHYQMCBNPEQ-UHFFFAOYSA-N 296.273 4.502 0 40 CJAB Cc1ccc(/C=C/C(=O)Nc2c(C)cccc2C(C)C)o1 3592006 WFIOEYDRDSLEFR-ZHACJKMWSA-N 283.371 4.672 0 40 CJAB CC[C@H]1c2ccc(OC)cc2[C@@H](c2ccc(OC)cc2)[C@@H]1C 4683463 BOHWTLGMDYVWAE-YXKFXFPPSA-N 296.410 4.979 0 40 CJAB C[C@@H]1CCCC[C@@H]1NC1c2ccccc2-c2ccccc21 6566276 MKQHVISXGKCEAB-KUHUBIRLSA-N 277.411 4.925 0 40 CJAB O=C(/C=C/c1cccc(F)c1)Nc1ccc2ccccc2c1 6790735 ZGDPFJKCFVDBBF-DHZHZOJOSA-N 291.325 4.631 0 40 CJAB Cc1ccc(C(C)C)c(Oc2ccc(N)c(C)c2)c1 14630855 LUEJNCYDQUPZRI-UHFFFAOYSA-N 255.361 4.801 0 40 CJAB C[C@H](Cc1ccsc1)N[C@H](C)c1ccc(F)c(Cl)c1 49155639 HVWXLCFOWPTTFJ-GHMZBOCLSA-N 297.826 4.822 0 40 CJAB Nc1ccc2nc(-c3cccc4c(Cl)cccc34)oc2c1 70461315 PNDKNHGKKJCMLL-UHFFFAOYSA-N 294.741 4.884 0 40 CJAB Brc1cccc(COCC2CCCCC2)c1 71109475 BGMLJKQTAZMLRS-UHFFFAOYSA-N 283.209 4.546 0 40 CJAB Brc1cccc(-c2cc3ccccc3o2)c1 143641861 UXDUUIXWNPPZHD-UHFFFAOYSA-N 273.129 4.862 0 40 CJAB CC(C)C[C@@H](N)C1(c2cccc(Cl)c2Cl)CCC1 1772715059 WZAJWLKHFQTMIP-CYBMUJFWSA-N 286.246 4.789 0 40 CJAB O=C(O)CCCCCCCCCCC[C@H]1CCC(=O)C1 1857793493 YNMZKUOYAKJFQZ-HNNXBMFYSA-N 282.424 4.731 0 40 CJAB O=C(Nc1cccc(Cl)c1)Sc1ccccc1 1661304 IHNLLXAXBYIRQO-UHFFFAOYSA-N 263.749 4.664 0 40 CJAB O=C(CCCCCC(=O)c1ccccc1)c1ccccc1 2508114 BEOXSPKFNAHKED-UHFFFAOYSA-N 280.367 4.703 0 40 CJAB O=C(CCc1cccc(F)c1)c1cccc(C(F)(F)F)c1 2517348 BNSOKLXDQSPVPM-UHFFFAOYSA-N 296.263 4.660 0 40 CJAB C(=C\c1nccc2c1[nH]c1ccccc12)\c1ccccc1 8628728 WUOUVVQREBRKTE-KHPPLWFESA-N 270.335 4.887 0 40 CJAB Cc1ccc(C(=O)c2ccc(F)c(Cl)c2)cc1Cl 95916392 OTBLDDFOGFDQSM-UHFFFAOYSA-N 283.129 4.672 0 40 CJAB C[C@@H](NCc1ccccc1C(F)(F)F)[C@@H]1C[C@H]2CC[C@H]1C2 102373712 YXKDZJXYPMZTLT-OSFYFWSMSA-N 297.364 4.620 0 40 CJAB Cc1ccc(-c2nc3ccc(-n4cccc4)cc3o2)cc1C 216739936 UIQLEQLKVPGQOK-UHFFFAOYSA-N 288.350 4.902 0 40 CJAB COc1ccc2c(c1)C=Cc1cc(Cl)ccc1S2 346514 PRWWEJKDINZMOQ-UHFFFAOYSA-N 274.772 4.984 0 40 CJAB Cc1ccc2nc(SCc3ccccc3)nc(C)c2c1 477484 AFKHUMXSKHRKNO-UHFFFAOYSA-N 280.396 4.539 0 40 CJAB Cc1ccc(C(=O)Sc2nc3ccccc3s2)cc1 480198 JTOOFWWLGBHMQE-UHFFFAOYSA-N 285.393 4.537 0 40 CJAB CC(C)c1ccc(C(=O)Nc2ccccc2Cl)cc1 1284141 XKBFKRBFVXCBBS-UHFFFAOYSA-N 273.763 4.716 0 40 CJAB Cc1ccccc1Oc1ncnc2sc3c(c12)CCCC3 1466015 VTGHMKMSVORMTJ-UHFFFAOYSA-N 296.395 4.671 0 40 CJAB CC(C)c1cccc(C(C)C)c1NC(=O)N1CCCCC1 1590168 TWWPNPCDEIUDRW-UHFFFAOYSA-N 288.435 4.951 0 40 CJAB CCCCOC(=O)CCCCCC1CCCCC1 1696933 PDZYTOYUBMGVKD-UHFFFAOYSA-N 254.414 4.861 0 40 CJAB CCO[C@@H](C(C)C)n1c2ccccc2c2ccccc21 2112211 OVZMBLYJVZYIPO-SFHVURJKSA-N 267.372 4.986 0 40 CJAB biogenic Cc1cccc(NCc2csc(-c3ccccc3)n2)c1 3242449 FHSASIXGSXUQOO-UHFFFAOYSA-N 280.396 4.731 0 40 CJAB Cc1ccc(C)c(NC(=O)c2cc3cc(Cl)ccc3o2)c1 8007104 HIMADQVGBZFSJZ-UHFFFAOYSA-N 299.757 4.955 0 40 CJAB Cc1cc(N)ccc1Oc1ccc(C(C)(C)C)cc1 14630559 IRRMTBZOZCLBJF-UHFFFAOYSA-N 255.361 4.667 0 40 CJAB Oc1ccc([C@@H](C2CC2)[C@H](c2ccc(O)cc2)C2CC2)cc1 17289567 RSESOTXURNZNRM-BGYRXZFFSA-N 294.394 4.785 0 40 CJAB Cc1ccc(-c2csc(-c3cccc(O)c3)n2)s1 20433039 WYJYGRSMVSOXKC-UHFFFAOYSA-N 273.382 4.553 0 40 CJAB CCSc1ccc(C(=O)c2ccccc2Cl)cc1 43210160 REKQAYAJWSLZLG-UHFFFAOYSA-N 276.788 4.683 0 40 CJAB Cc1ccc(Cl)cc1NC(=O)Nc1cc(F)ccc1F 44844996 MJVMYCJJPFRESS-UHFFFAOYSA-N 296.704 4.571 0 40 CJAB CCn1c(SCc2ccc(C)cc2)nc2ccccc21 59048851 DBTDZLUXPPVDIW-UHFFFAOYSA-N 282.412 4.657 0 40 CJAB CCCCN1CCC[C@H]1c1ccc(Nc2ccccc2)nc1 72214084 ZZRYYMONXSKSAG-SFHVURJKSA-N 295.430 4.762 0 40 CJAB CCOc1ccc(-c2cccc(Br)c2)cc1 84197332 GVMHTPLJMDCOTQ-UHFFFAOYSA-N 277.161 4.515 0 40 CJAB Cc1ccc2c(c1)C1(CC2)CCN(Cc2cccs2)CC1 96052539 ZDCVAUJPHPPFRK-UHFFFAOYSA-N 297.467 4.537 0 40 CJAB CCCN1c2cc(Cl)c(C(=O)O)cc2[C@@H](C)CC1(C)C 223778141 BBNXHUBPPUUMJV-JTQLQIEISA-N 295.810 4.540 0 40 CJAB Fc1cccc(Oc2ncc(C(F)(F)F)cc2Cl)c1 226090467 CWOYNLMYNAUNKU-UHFFFAOYSA-N 291.631 4.685 0 40 CJAB S=C1C=C(c2ccccc2)Sc2ccccc2N1 5175996 TXZDWZXRCBKQAM-UHFFFAOYSA-N 269.394 4.573 0 40 CJAB C[C@@]12CC3CC(NCc4cccs4)(C1)C[C@](C)(C3)C2 5955178 DNRIAYRQKLTQMZ-JOHJCKIYSA-N 275.461 4.587 0 40 CJAB CC(C)(C)CC(C)(C)NCc1c(F)cccc1Cl 6857331 NQKCDCNJZZCBJT-UHFFFAOYSA-N 271.807 4.784 0 40 CJAB CCc1cccc(CC)c1NC(=S)Nc1cccc(C)c1 6944648 YRUOZIRLVGGCEH-UHFFFAOYSA-N 298.455 4.929 0 40 CJAB CC1(C)Cc2cc(CNc3ccccc3Cl)ccc2O1 10299575 JBRYINGJGVCDRZ-UHFFFAOYSA-N 287.790 4.666 0 40 CJAB Cc1ccc(NC(=S)Nc2ccc3ccccc3c2)cc1 13799228 DDNUSPPYQLCWPD-UHFFFAOYSA-N 292.407 4.957 0 40 CJAB Cc1cc(C)cc(NC(=S)Nc2ccc(C)cc2F)c1 16181647 PUHNORUWQOYXKZ-UHFFFAOYSA-N 288.391 4.560 0 40 CJAB Cc1cccc(O[C@@H](C)CNc2cccc(Cl)c2C)c1 19737805 ZADWWWCYWBZKMR-ZDUSSCGKSA-N 289.806 4.836 0 40 CJAB C/C(=C\C(=O)N[C@@H](c1ccc(Cl)cc1)C(C)C)C1CC1 48683282 LCYWIVFLYLMZLI-DPCFLFMUSA-N 291.822 4.510 0 40 CJAB CCCN1CCC[C@H]1c1ccc(SC(C)(C)C)nc1 72217363 ACJBQVSBFBOVRR-AWEZNQCLSA-N 278.465 4.519 0 40 CJAB Cc1cccc2nc(-c3ccc(C(C)C)cc3)oc12 73639595 XVWWKOWKQHAXNF-UHFFFAOYSA-N 251.329 4.927 0 40 CJAB CCc1cc(C)cc(Oc2ccc(C(C)=O)cc2)c1 90415448 MKZSLGHLADHZLR-UHFFFAOYSA-N 254.329 4.552 0 40 CJAB Cc1cc(O)c(NC(=O)c2ccc(C(C)(C)C)cc2)cc1C 330845 WOUWRDMJBRZKIV-UHFFFAOYSA-N 297.398 4.559 0 40 CJAB Cc1cc2c(cn1)/C(=C\c1ccccc1)c1ccccc1-2 5394280 ABDZGGVFJYHTBS-UNOMPAQXSA-N 269.347 4.959 0 40 CJAB biogenic Fc1ccc(-c2ccc(CNC3CCCC3)o2)cc1Cl 7539737 SMDGSKWERXYNJA-UHFFFAOYSA-N 293.769 4.771 0 40 CJAB Cc1ccc(NC(=S)Nc2cccc(Cl)c2C)cc1 13788559 JNLMYMTYYGXTOX-UHFFFAOYSA-N 290.819 4.766 0 40 CJAB CC(C)CCOc1cccc(NCc2cccs2)c1 19738365 HGCZYUMXMINXMC-UHFFFAOYSA-N 275.417 4.785 0 40 CJAB CC(C)c1ccccc1OC(F)(F)[C@@H](F)C(F)(F)F 36532528 DHZQKGHLDUVFPM-JTQLQIEISA-N 286.215 4.682 0 40 CJAB Cc1ccccc1C(=O)c1cc(Cl)cc(Cl)c1 38887789 CRKWQJWCMRWVFC-UHFFFAOYSA-N 265.139 4.533 0 40 CJAB O=Cc1ccc(OCc2ccc(F)cc2Cl)c(Cl)c1 43488899 RLWCMBMKWKILNE-UHFFFAOYSA-N 299.128 4.524 0 40 CJAB Cc1cccc(C(C)C)c1NC(=O)N[C@@H]1CCCC[C@@H]1C 48301981 UQIIIEPLHROAST-XJKSGUPXSA-N 288.435 4.819 0 40 CJAB C[C@@H](Nc1nc(-c2ccsc2)nc2ccccc12)C1CC1 60991855 DIIAJAFGBNCTGM-LLVKDONJSA-N 295.411 4.569 0 40 CJAB Cc1ccc(C)c(OCc2ccccc2Br)c1 70136058 UIMQOCYRNKLLPW-UHFFFAOYSA-N 291.188 4.645 0 40 CJAB CC(C)(C)c1ccc(C(=O)c2ccc(F)c(F)c2F)cc1 89064205 VSAAVTYJYPOGDW-UHFFFAOYSA-N 292.300 4.632 0 40 CJAB CCCC[C@@H](CC)C(=O)c1ccc(N(CC)CC)cc1 575358010 AWCPATXZWPDMOV-OAHLLOKOSA-N 275.436 4.932 0 40 CJAB Cc1cc(C)cc(C(=O)Nc2ccc(C(C)(C)C)cc2)c1 505927 FYFGXEBWQGWACP-UHFFFAOYSA-N 281.399 4.853 0 40 CJAB CC(C)(C)c1ccc(OCc2cnc(Cl)s2)cc1 1398377 RXFLNGHIVSQCIL-UHFFFAOYSA-N 281.808 4.673 0 40 CJAB CN1CC[C@H](C=C2c3ccccc3Sc3ccccc32)C1 1596430 OHLZMPBUCRQNTN-CQSZACIVSA-N 293.435 4.535 0 40 CJAB CCCC[C@@H](CC)CNC(=O)/C=C/c1ccc(Cl)cc1 13955841 FRWOGJQWKOLENQ-BRADTZPFSA-N 293.838 4.686 0 40 CJAB Cc1cccc(O[C@H](C)CNc2cccc(Cl)c2C)c1 19737806 ZADWWWCYWBZKMR-CYBMUJFWSA-N 289.806 4.836 0 40 CJAB CCNc1ccc(/C=C/c2ccnc3ccccc23)cc1 36382742 YMKAPPNVTZDTPW-JXMROGBWSA-N 274.367 4.837 0 40 CJAB CC[C@]12CC[C@@H]3c4ccc(OC)cc4CC[C@H]3[C@@H]1CCC2=O 38228684 FHJVQLWFUQMADH-XSYGEPLQSA-N 298.426 4.511 0 40 CJAB CC(C)CC(=O)c1c(O)c(Cl)cc(Cl)c1Cl 52068562 COKSKMLSRBBDBN-UHFFFAOYSA-N 281.566 4.581 0 40 CJAB COc1cccc(NC(=O)Nc2c(C)cccc2C(C)C)c1 113525094 FPNGCUAIZWVUIX-UHFFFAOYSA-N 298.386 4.771 0 40 CJAB CCC[C@H](C)NC(=O)[C@H](CC)Sc1ccc(Cl)cc1 216407126 HIMLIEHTMCIUAY-FZMZJTMJSA-N 299.867 4.516 0 40 CJAB C[C@]12CC[C@@H]3[C@H](CC=C4CCCC[C@@]43C)[C@H]1C[C@H](F)C2=O 306147214 VHZXNQKVFDBFIK-FIAUESIKSA-N 290.422 4.856 0 40 CJAB Cc1ccc(CNC(=S)c2ccc(C(C)(C)C)cc2)cc1 408572135 GXQZKRXSRMYUIM-UHFFFAOYSA-N 297.467 4.758 0 40 CJAB COc1ccc2oc(-c3cc4cc(OC)ccc4o3)cc2c1 1617021 LKYICYKSSOWKGI-UHFFFAOYSA-N 294.306 4.863 0 40 CJAB ClC1=C(Cc2ccccc2)Cc2ccc3c(c21)CCC3 1646201 BXCOOJFVUSXPFB-UHFFFAOYSA-N 280.798 4.924 0 40 CJAB Cc1ccc(C(=O)CCCCC(=O)c2ccc(C)cc2)cc1 1712662 ONAXVWKDWBEZCL-UHFFFAOYSA-N 294.394 4.929 0 40 CJAB Cc1ccc(NC(=O)Nc2c[nH]c3ccccc23)cc1Cl 5299981 FWAWUBPOSFYSMU-UHFFFAOYSA-N 299.761 4.774 0 40 CJAB CC[C@H](C)Oc1ccc(NC[C@H](C)Oc2ccccc2)cc1 19737524 NIJZXPZLXXSYHL-HOTGVXAUSA-N 299.414 4.743 0 40 CJAB C[C@@H]1Cc2[nH]c3ccc(Br)cc3c2[C@H](C)C1 83729009 KEYAJXIJPKLVOM-DTWKUNHWSA-N 278.193 4.616 0 40 CJAB CN(Cc1csc2ccccc12)c1nc2ccccc2o1 83867719 MHAKSRPRSJKGDB-UHFFFAOYSA-N 294.379 4.679 0 40 CJAB CCc1ccc([C@@H](C)N[C@@H](C)c2cccnc2Cl)cc1 95419217 DWQBRMBUHSSUMF-OLZOCXBDSA-N 288.822 4.709 0 40 CJAB Cc1cccc2ccn(-c3cccc(Br)c3)c12 95915576 HIZDKZIYAVUPGE-UHFFFAOYSA-N 286.172 4.701 0 40 CJAB Cc1cc(F)cc(C(=O)c2ccc(Cl)cc2Cl)c1 95916970 BRWXUDSMAKYWFI-UHFFFAOYSA-N 283.129 4.672 0 40 CJAB CC(C)Oc1ccccc1C(=O)CCC1CCCC1 229259547 BBPHIWBYMKYAKG-UHFFFAOYSA-N 260.377 4.627 0 40 CJAB CCOc1ccc(Nc2nc(C(C)(C)C)cs2)cc1 409047807 NEPPRZVRYOSWDO-UHFFFAOYSA-N 276.405 4.583 0 40 CJAB Clc1cnccc1CNc1ccc(C2CCC2)cc1 527701627 VNKJVEOHRVFUDV-UHFFFAOYSA-N 272.779 4.615 0 40 CJAB CC[C@H](C(=O)c1ccccc1SC)c1ccccc1 575358689 NYBHRFRDMAIILS-AWEZNQCLSA-N 270.397 4.785 0 40 CJAB CC(C)C[C@@H](N)C1(c2cc(Cl)ccc2Cl)CCC1 1772714968 UTNMBNFINYBWJL-CQSZACIVSA-N 286.246 4.789 0 40 CJAB C[C@H]1CC[C@H]2[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]12C 4721758 SVEOBRKOIXNDIJ-JGBSRCSISA-N 270.416 4.884 0 40 CJAB CCCN1CCCC[C@H]1c1cccnc1SC(C)(C)C 72217440 CIMNBIUUCLKAMY-HNNXBMFYSA-N 292.492 4.909 0 40 CJAB CC(C)(C)CC(=O)c1cc(C(F)(F)F)ccc1Cl 394836214 ZMUNYORYSSJHNR-UHFFFAOYSA-N 278.701 4.978 0 40 CJAB CC(C)c1ccc(OC(=O)c2ccccc2Cl)cc1 129659 NHSASFQERZBVOM-UHFFFAOYSA-N 274.747 4.683 0 40 CJAB COc1ccc(-c2c(C)oc3ccc(C)cc23)cc1 195552 FXVQFWIQTJDXLZ-UHFFFAOYSA-N 252.313 4.725 0 40 CJAB Cc1ccc(-c2ccc(NC(=O)C3CCCCC3)cc2)o1 897581 LFVONVQWQYNBMQ-UHFFFAOYSA-N 283.371 4.774 0 40 CJAB CC(C)c1ccc(N2C(=O)c3ccccc3NC2(C)C)cc1 1451692 CFWXLRAFWIAOKH-UHFFFAOYSA-N 294.398 4.618 0 40 CJAB c1ccc(CN2[C@H]3CCC[C@H]2CC(c2ccccc2)C3)cc1 1688541 GUKVQGJUHKIGAP-SFTDATJTSA-N 291.438 4.987 0 40 CJAB O=C(CSc1ccccc1)C12CC3CC(CC(C3)C1)C2 6344552 VOYDQLZLLOYWFV-UHFFFAOYSA-N 286.440 4.564 0 40 CJAB O=[S@@](c1ccccc1)C(c1ccccc1)c1ccccc1 8614506 BYLOJEPNTJLFLZ-OAQYLSRUSA-N 292.403 4.584 0 40 CJAB Clc1ccc2[nH]c(Sc3ccccc3)cc2c1 14982468 PUOGNLZBXIYRQV-UHFFFAOYSA-N 259.761 4.973 0 40 CJAB Cc1c(F)cccc1NC(=O)Nc1cc(F)ccc1Cl 51354538 JYOKDKBIOFNPLU-UHFFFAOYSA-N 296.704 4.571 0 40 CJAB CCCCN1CCC[C@H]1c1cccnc1SC(C)(C)C 72217427 JONJCTKKVVWLFM-HNNXBMFYSA-N 292.492 4.909 0 40 CJAB CC(C)c1ccc(NCC2CC2)c(C(F)(F)F)c1 199571105 LZQYFSGTPLNNLA-UHFFFAOYSA-N 257.299 4.651 0 40 CJAB CC[C@@H](NC(=O)c1cc(C)ccc1C)c1ccc(C)c(C)c1 223117057 XNLPGOFXCUZBSC-LJQANCHMSA-N 295.426 4.801 0 40 CJAB O=C(Nc1ccccc1Cl)c1ccc(C(F)(F)F)cc1 36403 DFDOVSPUQBTDBB-UHFFFAOYSA-N 299.679 4.611 0 40 CJAB C[C@H](NCc1ccccc1)c1ccc2ccccc2c1 4240729 KKEGSDYZJIGUIY-HNNXBMFYSA-N 261.368 4.691 0 40 CJAB CC(=O)O[C@@H](CCc1ccc(Cl)cc1)c1ccccc1 5432011 UUCZNMNLONOQMS-KRWDZBQOSA-N 288.774 4.577 0 40 CJAB O=C(NCCC1=CCCCC1)c1cc2ccccc2s1 17335137 DRXASXBWFVUFGS-UHFFFAOYSA-N 285.412 4.522 0 40 CJAB C1=C(C2=C[C@@H]3CC[C@H]4CC[C@@H]2[C@H]43)[C@H]2CC[C@@H]3CC[C@@H]1[C@@H]32 71785653 CHNDIBFBKLOVKW-FUJOWLEASA-N 266.428 4.971 0 40 CJAB Fc1cc(OC(Cl)(Cl)Cl)cc(C(F)(F)F)c1 95215666 YTXJJJNOCXPAHL-UHFFFAOYSA-N 297.462 4.551 0 40 CJAB C[Si](C)(C)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2 169806152 HVYYOYCLSZUXOR-ZSVAQUKISA-N 287.317 4.813 0 40 CJAB CCc1cc(C(=O)C2CCCCC2)ccc1Cl 575358797 FCCTYHNRRVMZAC-UHFFFAOYSA-N 250.769 4.665 0 40 CJAB CCc1nc2ccccc2n1CCC1CCCCC1 99300 YOBUIWWNHCNNFL-UHFFFAOYSA-N 256.393 4.569 0 40 CJAB O=C1c2ccccc2[C@H](c2ccccc2)[C@H]1c1ccccc1 1594425 MLRYZZTXFUOADF-VQTJNVASSA-N 284.358 4.799 0 40 CJAB O=C(O[C@@H]1CCCC[C@H]1c1ccccc1)c1ccccc1 1695541 PIVQGKOKGJKFFJ-ZWKOTPCHSA-N 280.367 4.570 0 40 CJAB O=C(O[C@H]1CCCC[C@H]1c1ccccc1)c1ccccc1 1695543 PIVQGKOKGJKFFJ-ROUUACIJSA-N 280.367 4.570 0 40 CJAB CCO[C@H](C(C)C)n1c2ccccc2c2ccccc21 2112212 OVZMBLYJVZYIPO-GOSISDBHSA-N 267.372 4.986 0 40 CJAB biogenic Cc1cccc(C)c1C(=O)CCc1ccc(Cl)cc1 2517287 PHKBFVQPIKNJTI-UHFFFAOYSA-N 272.775 4.772 0 40 CJAB Cc1c[n+](Cc2ccccc2)ccc1/C=C/c1ccccc1 3043521 MDBAQHJDJZMJHD-OUKQBFOZSA-N 286.398 4.501 0 40 CJAB Clc1ccc(-c2csc(NCc3ccco3)n2)cc1 3131695 JOTBFETVDNLFPK-UHFFFAOYSA-N 290.775 4.669 0 40 CJAB Cc1cc(Cl)c2[nH]c(-c3ccccc3C)nc2c1 216912016 IGZUWCLGOQNQMU-UHFFFAOYSA-N 256.736 4.500 0 40 CJAB CSc1ccccc1NC(=O)c1cc(C)c(C)cc1C 225644253 DLPAJYGTMFEEFA-UHFFFAOYSA-N 285.412 4.586 0 40 CJAB Cc1ccc(CNC(=S)c2cccc3ccccc23)cc1 408577081 ZQNPMMDNWGPELT-UHFFFAOYSA-N 291.419 4.614 0 40 CJAB CC(C)C[C@H](N)C1(c2cccc(Cl)c2Cl)CCC1 1772715060 WZAJWLKHFQTMIP-ZDUSSCGKSA-N 286.246 4.789 0 40 CJAB Clc1ccc(-c2cn3c(n2)sc2ccccc23)cc1 23692 POOOQPHNOURAEX-UHFFFAOYSA-N 284.771 4.869 0 40 CJAB biogenic O=C(CCc1cccc(Cl)c1)c1ccc(F)c(Cl)c1 2517241 ZDHJZKYLWFYSIN-UHFFFAOYSA-N 297.156 4.948 0 40 CJAB Cc1cc(O[C@@H](C)c2nc3ccccc3[nH]2)ccc1Cl 21149755 SHIGCHTVRLVPBH-NSHDSACASA-N 286.762 4.665 0 40 CJAB CC(C)CCSc1cccc(Br)c1 95915335 WMIQXCDIKPUXLL-UHFFFAOYSA-N 259.212 4.587 0 40 CJAB Cc1ccc(N(C)c2ccc(Br)c(F)c2)cc1 95915933 GVFKVMBYKVYUTC-UHFFFAOYSA-N 294.167 4.665 0 40 CJAB O=C(CCC1CCCC1)c1ccccc1OC(F)(F)F 165261366 NRPRVKOPCJSKAH-UHFFFAOYSA-N 286.293 4.738 0 40 CJAB CNc1ccc2nc(-c3ccc(Cl)cc3Cl)oc2c1 226271683 SJCASFVPBBPLMR-UHFFFAOYSA-N 293.153 4.843 0 40 CJAB CCCCCc1ccc(C(=O)COc2ccccc2)cc1 575242974 NKDJJGFUEABENG-UHFFFAOYSA-N 282.383 4.681 0 40 CJAB CCCC[C@H](CC)C(=O)c1cc(OC)ccc1Cl 575360574 KJYFXZOQMVFQLH-NSHDSACASA-N 268.784 4.748 0 40 CJAB Cc1ccc2nc(-c3ccc(Cl)cc3)nc(Cl)c2c1 2527433 FQAGOXLBNSMBFS-UHFFFAOYSA-N 289.165 4.912 0 40 CJAB CC[C@@H](C)c1ccc(NC(=O)c2cccnc2Cl)cc1 2780049 RUDQAWFQGSJAHW-LLVKDONJSA-N 288.778 4.501 0 40 CJAB COc1ccc(CSc2cccc3cccnc23)cc1 3075274 VULSXDRJGDGAEI-UHFFFAOYSA-N 281.380 4.536 0 40 CJAB Cc1ccc(Cl)cc1NC(=S)N[C@@H]1CCCC[C@H]1C 7527099 KVEUJRUHPOGSDY-ZWNOBZJWSA-N 296.867 4.514 0 40 CJAB c1ccc(-c2cc(-c3cccnc3)nc3ccccc23)cc1 8747189 BDXOIZJMMDIORP-UHFFFAOYSA-N 282.346 4.964 0 40 CJAB CC(C)c1ccccc1NC(=O)c1ccc2c(c1)CCC2 12853085 MLGDGZAZTYKWDO-UHFFFAOYSA-N 279.383 4.551 0 40 CJAB O=C(Nc1ccccc1)O[C@@H]1CC[C@H]2CCCC[C@@H]2C1 16489686 AQKSTTQBSDNDSO-IIAWOOMASA-N 273.376 4.594 0 40 CJAB CCc1cccc(C)c1NC(=O)c1ccccc1OC(C)C 20289714 LUHCPXXDKDNGSF-UHFFFAOYSA-N 297.398 4.597 0 40 CJAB O=C(Nc1ccccc1)N(Cc1ccccc1)CC1CCC1 33458609 SXASQGSJXSZHHV-UHFFFAOYSA-N 294.398 4.521 0 40 CJAB FC(c1ccccc1)(c1ccccc1)c1ccccc1 66325896 SOOHMJJPRAGGSQ-UHFFFAOYSA-N 262.327 4.948 0 40 CJAB Cc1ccc(C(=O)N[C@H](CC(C)C)c2ccccc2)cc1C 223352427 BYSJGGPMHIRNSE-LJQANCHMSA-N 295.426 4.821 0 40 CJAB CCCCOc1ccc(NC(=O)C2(C)CCCC2)cc1C 225597770 VZIJAVKSQNRCLH-UHFFFAOYSA-N 289.419 4.693 0 40 CJAB Cc1nc2ccc(Oc3ccccc3)cc2c2c1CCS2 1384373 GYODCLXSUIPVTI-UHFFFAOYSA-N 293.391 4.984 0 40 CJAB Clc1nc(-c2cccs2)nc2sc3c(c12)CCC3 3407802 KDXUPKMEPKGVPP-UHFFFAOYSA-N 292.816 4.562 0 40 CJAB CCC[C@@H]1O[C@](C)(c2ccc(Cl)cc2)OC[C@H]1CC 4727157 SFHQZKIHEADXSW-UHOFOFEASA-N 282.811 4.754 0 40 CJAB Cc1ccc(CNCc2cccc(Cl)c2Cl)cc1 7538171 KPERPISTUUOBPA-UHFFFAOYSA-N 280.198 4.592 0 40 CJAB C[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)c1cccs1 12782063 BEFNIYDFJDGOMA-GFCCVEGCSA-N 287.428 4.537 0 40 CJAB c1ccc(COc2ccccc2CNC2CCCCC2)cc1 16480760 MCGNTNKBCSWJOU-UHFFFAOYSA-N 295.426 4.688 0 40 CJAB C[C@H](Sc1ccccn1)c1ccc(F)c(Cl)c1 59927354 CBBKISJFHBOPTG-VIFPVBQESA-N 267.756 4.727 0 40 CJAB N[C@H](c1ccccc1)c1ccc(SC2CCCCC2)nc1 72225730 SWGJAJVIIBBPMK-GOSISDBHSA-N 298.455 4.555 0 40 CJAB c1ccc(CC2CCN([C@@H]3CCc4ccccc43)CC2)cc1 95463549 QQAVVWASTIWKIJ-OAQYLSRUSA-N 291.438 4.629 0 40 CJAB CCO[P@@](C)(=O)Cc1csc2cc(Cl)ccc12 95890226 QFWZJZIYQSRBBA-MRXNPFEDSA-N 288.736 4.999 0 40 CJAB C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3[C@H](O)CCC[C@]3(C)[C@H]1CC2 118931906 HEGJUOCNFOFQSY-BRMCIRSCSA-N 276.464 4.780 0 40 CJAB C[C@@H](NCc1ccccc1)c1ccc(Cl)cc1Cl 4240689 OQTBAOKCXSPYKE-LLVKDONJSA-N 280.198 4.844 0 40 CJAB C(=C1\CCC[C@H]2C1=NN[C@@H]2c1ccccc1)\c1ccccc1 6863909 JTEFFYZPNKMRDZ-BOVXVXHCSA-N 288.394 4.571 0 40 CJAB O=C(Nc1ccc(S)cc1)Nc1cccc2ccccc12 16544984 QHIISLKUHRKPRC-UHFFFAOYSA-N 294.379 4.773 0 40 CJAB CC1=Nc2ccccc2N=C2C[C@@H](c3ccco3)CC(O)=C12 18222706 IHUJRGXALUKGLH-GFCCVEGCSA-N 292.338 4.848 0 40 CJAB Cl/C(=C\C=[N+]1CCCCCC1)c1ccc(Cl)cc1 35586084 IGEKVORWIVPJSK-DHDCSXOGSA-N 283.222 4.577 0 40 CJAB CC(C)c1ccc(C(=O)c2c(F)cccc2Cl)cc1 36819416 ZQSTWJSLTBYION-UHFFFAOYSA-N 276.738 4.834 0 40 CJAB CCc1ccc(NC(=O)CCc2ccc(C(C)C)cc2)cc1 40995901 CZODCZGFAZUBMD-UHFFFAOYSA-N 295.426 4.944 0 40 CJAB O=C(Nc1ccc(F)cc1)Nc1cc(Cl)cc(Cl)c1 44844682 OIARVKLKGJNSJJ-UHFFFAOYSA-N 299.132 4.777 0 40 CJAB CC(C)c1noc([C@@H](C)SCc2cccc(Cl)c2)n1 59830852 IVWXXCKOCSYEIO-SNVBAGLBSA-N 296.823 4.841 0 40 CJAB C[Si](C)(C)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2 169806150 HVYYOYCLSZUXOR-MPEURRAXSA-N 287.317 4.813 0 40 CJAB CCCC[C@@H](CC)C(=O)Oc1ccc2ccccc2c1 2061758 VMIILUXKVMZUOB-CQSZACIVSA-N 270.372 4.962 0 40 CJAB CCCCc1ccc(NC(=S)NC2CCCCC2)cc1 7526959 UPKFIEDZBBIEIU-UHFFFAOYSA-N 290.476 4.648 0 40 CJAB O=C1C[C@H](c2ccccc2)Oc2c(Cl)cc(Cl)cc21 9458351 NNKQWSGEMHEAQT-CQSZACIVSA-N 293.149 4.700 0 40 CJAB in-vitro C[C@@H](NC(=O)c1ccc(Cl)o1)c1cccc2ccccc12 13012657 GARYPKDVSCNYRR-LLVKDONJSA-N 299.757 4.577 0 40 CJAB Cc1ccc(C(C)C)c(O[C@H](C)C(=O)Nc2ccccc2)c1 69634203 BHBQVNQVMKXSHZ-OAHLLOKOSA-N 297.398 4.524 0 40 CJAB Cc1ccc(N(C)c2cc(Br)ccc2F)cc1 95915626 CUVLBTKPXUSXQS-UHFFFAOYSA-N 294.167 4.665 0 40 CJAB Fc1c(C(F)(F)F)ccc2scc(Cl)c12 228941734 HKWPUYQXPOSLCB-UHFFFAOYSA-N 254.635 4.713 0 40 CJAB CC[C@H](C)CCCCNc1nc2ccccc2s1 3227313 HNZDXUSWDYGVKH-LBPRGKRZSA-N 262.422 4.925 0 40 CJAB C[C@]12CC[C@H](C#N)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@H]12 3844096 UUPROOABQTVHJK-STOLFRJFSA-N 299.458 4.738 0 40 CJAB biogenic CC[C@H]1Nc2ccccc2[C@@H](Nc2ccccc2)[C@@H]1C 4794681 OZEMBMIHOJYMLU-QBIMZIAESA-N 266.388 4.680 0 40 CJAB CC[C@H](C)c1ccc(NC(=O)COc2ccc(C)cc2)cc1 7063587 UNLNHLLZVOYXDK-HNNXBMFYSA-N 297.398 4.526 0 40 CJAB Cc1cccc(C(C)C)c1NC(=S)Nc1ccccc1 13812427 BFUNIHSGMUFCFC-UHFFFAOYSA-N 284.428 4.927 0 40 CJAB CCCC[C@H](CC)C(=O)c1cc(F)ccc1Cl 97889368 GSJCKNAVLMGNHE-JTQLQIEISA-N 256.748 4.878 0 40 CJAB CC[C@H](C)c1ccc(NC(=O)[C@H]2C[C@@H]3CC[C@@H]2C3)cc1 100562719 PKBMSDDZEBWROC-SHFYGJNESA-N 271.404 4.575 0 40 CJAB C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3C[C@H](O)C=C[C@]3(C)[C@H]1CC2 118924562 FFKOJGFSTHMGCY-PHFHYRSDSA-N 274.448 4.556 0 40 CJAB CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C=CCC[C@@H]4[C@@H]3CC[C@@]12C 263611512 XEWVMKQLXWMMAH-GXUNQHPWSA-N 284.443 4.930 0 40 CJAB O=c1cc(-c2ccccc2)oc2c(Cl)cc(Cl)cc12 57940 GDMGCDYCMWRPOZ-UHFFFAOYSA-N 291.133 4.767 0 40 CJAB biogenic,in-vitro Clc1cccc(Cl)c1-c1nc2ccccc2[nH]1 90717 MLNAJQMKSWRXHR-UHFFFAOYSA-N 263.127 4.537 0 40 CJAB CC(C)(C)Nc1nc(-c2ccccc2F)nc2ccccc12 520368 GNSRDONULQGTBL-UHFFFAOYSA-N 295.361 4.646 0 40 CJAB CCCCCC1OCC2(CO1)[C@@H](C)CC(C)=C[C@H]2C 4024452 FUISBEMCOIUUEM-XNIRIUNOSA-N 266.425 4.548 0 40 CJAB biogenic CCc1ccccc1NC(=S)N[C@H](C)CCCC(C)C 13821732 KAHLQZJWEASSPX-CQSZACIVSA-N 292.492 4.750 0 40 CJAB CC(/C=C\c1ccc(C)c(C)c1C)=C\c1cc(C)cc(=O)o1 17140116 ZGHSJRVWPYNXQS-WLPHGBIISA-N 294.394 4.990 0 40 CJAB C[C@H](CCc1ccccc1)Nc1ccc(C(F)(F)F)cn1 23409365 DSSJCTNMBKEVNW-GFCCVEGCSA-N 294.320 4.534 0 40 CJAB Clc1ccc(-c2csc(Nc3ccccn3)n2)s1 23625457 BKCOYVFOSDMHDR-UHFFFAOYSA-N 293.804 4.664 0 40 CJAB CC(C)c1cc(C(C)C)c([S@](=O)O)c(C(C)C)c1 33940495 BVSXRCDUVXEDNL-UHFFFAOYSA-N 268.422 4.637 0 40 CJAB Cc1cccc2sc(-c3ccc(N)c(Cl)c3)nc12 45946670 QBVKOFOJUMKGCW-UHFFFAOYSA-N 274.776 4.507 0 40 CJAB Cc1cc(C)c(NC(=O)[C@@H]2[C@@H]3C=CCCCC[C@@H]32)c(C)c1 100113506 FUGMKBRRIMVJBR-IXDOHACOSA-N 283.415 4.543 0 40 CJAB CCCC[C@H](CC)CNC(=O)CCc1ccc(CC)cc1 224595560 JKZQGQBBUFIFJB-KRWDZBQOSA-N 289.463 4.514 0 40 CJAB COc1c(Cl)cc(Cl)cc1CNc1ccccc1C 409113043 NGKTYEZYPZFRTB-UHFFFAOYSA-N 296.197 4.923 0 40 CJAB CCC[C@H](C)C(=O)c1ccc(SC(F)(F)F)cc1 575361094 QKQMSVUDGMLOON-VIFPVBQESA-N 276.323 4.917 0 40 CJAB Fc1ccc(CSc2nc3ccccc3s2)cc1 91549 PSHBGHWQWXFLKT-UHFFFAOYSA-N 275.373 4.728 0 40 CJAB biogenic Cc1nc(-c2ccc3c(c2)Cc2ccccc2-3)cs1 4744072 OVHHHZRXLXDHGW-UHFFFAOYSA-N 263.365 4.690 0 40 CJAB CCc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1 5559882 CYNMAGLJOIXJEQ-UHFFFAOYSA-N 294.181 4.808 0 40 CJAB CC(C)Cc1ccc([C@H](C)C(=O)N(C)c2ccccc2)cc1 12026747 HCUVNAXPHGDYKJ-INIZCTEOSA-N 295.426 4.652 0 40 CJAB C[C@H](N)c1ccc(Oc2cc(Cl)cc(Cl)c2)cc1 36814391 UHVARKDYFWHFMA-VIFPVBQESA-N 282.170 4.805 0 40 CJAB Cc1cccc(NC(=O)[C@H](C)Oc2ccccc2C(C)C)c1 44901176 ITSHSNSVZFHSGL-HNNXBMFYSA-N 297.398 4.524 0 40 CJAB Fc1cc(F)cc(SCc2ccccc2Cl)c1 95733602 OOWTUWYTYQWIAO-UHFFFAOYSA-N 270.731 4.911 0 40 CJAB Clc1ccc(-c2cc(-c3cccs3)no2)cc1 216666823 MPRAMXFMOXTFGM-UHFFFAOYSA-N 261.733 4.724 0 40 CJAB Cc1cc(C)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 505727 BTDSQDAZGPMQFD-UHFFFAOYSA-N 293.288 4.575 0 40 CJAB C[C@H](c1ccc2cccc(F)c2c1)c1ccccc1C(=O)O 2037089 OZYFBXUEIQRFRZ-GFCCVEGCSA-N 294.325 4.829 0 40 CJAB Cc1ccc(-c2n[nH]c(S[C@@H](C)c3ccccc3)n2)cc1 5866196 ASMVIVALRZWANE-ZDUSSCGKSA-N 295.411 4.633 0 40 CJAB CCCC[C@@H](O)C[C@H](Nc1ccccc1)c1ccccc1 6246128 MGANUSXHLSSRPX-MOPGFXCFSA-N 283.415 4.781 0 40 CJAB CCc1ccc(C(=O)c2ccc(C(C)(C)C)cc2)cc1 11631642 XZGHAUJFILCDJH-UHFFFAOYSA-N 266.384 4.778 0 40 CJAB CCC[C@@]1(C)Nc2ccccc2-c2nc3ccccc3n21 13121875 PVRHIOQTEXYCLW-SFHVURJKSA-N 277.371 4.602 0 40 CJAB C(=C/c1ccccc1)\CN(Cc1ccco1)C1CCCC1 71811001 UDZDPAGPNXRWKF-UXBLZVDNSA-N 281.399 4.738 0 40 CJAB Cc1ccc(NC(=O)C23CCC4C[C@H](C[C@@H](C4)C2)C3)cc1 100471702 ORRZCJLEXNNTQO-BWRBCVJASA-N 283.415 4.540 0 40 CJAB C[C@]12CC[C@@H]3[C@H](CC[C@@H]4CC=CC[C@@]43C)[C@H]1CCC2=O 245239423 ISJVDMWNISUFRJ-BBNZPBLFSA-N 272.432 4.764 0 40 CJAB Cc1cccc(C(=O)CCC2CCCC2)c1Cl 304113702 PVDHXAOBJGVLSV-UHFFFAOYSA-N 250.769 4.802 0 40 CJAB O=C(O)c1ccc(CSc2ccc3ccccc3c2)cc1 1027556 AGZTUQQSZRDANA-UHFFFAOYSA-N 294.375 4.830 0 40 CJAB CC(C)C1CCC(OC(=O)c2ccccc2Cl)CC1 1586582 DSQWWQCEGLDIIU-UHFFFAOYSA-N 280.795 4.712 0 40 CJAB Cc1ccc(NC(=O)C2(c3ccccc3)CCCC2)c(C)c1 2512619 NFZYMLMQOPXTNX-UHFFFAOYSA-N 293.410 4.754 0 40 CJAB Fc1ccccc1-c1nc(Cl)c2cc(Cl)ccc2n1 2527423 WVHGYAJKRZOARX-UHFFFAOYSA-N 293.128 4.743 0 40 CJAB O=C1C[C@](Cc2ccccc2)(c2ccccc2)c2ccccc21 4974318 XBSKBDPABMFXEH-JOCHJYFZSA-N 298.385 4.802 0 40 CJAB CC[C@H](C)c1ccccc1NC(=O)Cc1cccc(F)c1 7349842 ATJAWHNZAQOZDA-ZDUSSCGKSA-N 285.362 4.520 0 40 CJAB CCOC(=O)/C=C(C)/C=C\C1=C(C)CCCC1(C)C 17148419 DNGMNNGDXRUXFV-WBVBYKIGSA-N 262.393 4.579 0 40 CJAB FC(F)(Cl)Oc1cccc(C(F)(F)F)c1Cl 95215699 JFJZMZWJFDJMJB-UHFFFAOYSA-N 281.007 4.527 0 40 CJAB COc1ccc(-c2nc3cc(C(C)C)ccc3o2)c(OC)c1 216869364 BIAXAYIPAWZCQV-UHFFFAOYSA-N 297.354 4.635 0 40 CJAB C[C@@]12CCC[C@H]1[C@@H]1CC[C@@H]3CC(=O)CCC3=C1CC2 604940589 ANYFQCILKQBMST-QTXLCTLRSA-N 258.405 4.662 0 40 CJAB Fc1cccc(Cl)c1CNc1ccc(Cl)cc1 517078 ZZKWZIXPAUGDNR-UHFFFAOYSA-N 270.134 4.745 0 40 CJAB c1ccc(SCCCSc2ccccc2)cc1 1903161 YNNYXLLXSONLCU-UHFFFAOYSA-N 260.427 4.961 0 40 CJAB C[C@@H](Sc1ccc(F)cc1)C(=O)c1c[nH]c2ccccc12 8756791 FGFMIIRDWLMCQF-LLVKDONJSA-N 299.370 4.671 0 40 CJAB CN(C(=O)/C=C/c1ccc(C(C)(C)C)cc1)c1ccccc1 10284935 KXQAISWIABRJLG-NTCAYCPXSA-N 293.410 4.660 0 40 CJAB Cc1ccccc1NC(=S)Nc1ccccc1C(C)C 13789370 ZUWSDIGKFRGLCZ-UHFFFAOYSA-N 284.428 4.927 0 40 CJAB CCc1ccc(C(=O)c2cc(Cl)ccc2Cl)cc1 36941850 QWZPKCCZIMSVOP-UHFFFAOYSA-N 279.166 4.787 0 40 CJAB Cc1ccc(NC(=O)N(C[C@@H]2C[C@H]2C)C(C)C)cc1Cl 72296065 HBIWPOOLRXDRHY-OLZOCXBDSA-N 294.826 4.547 0 40 CJAB CC[C@@H](C(=O)c1cc(F)ccc1Cl)c1ccccc1 97889453 RVVHBNYYNDZCPR-CYBMUJFWSA-N 276.738 4.856 0 40 CJAB CCNc1ccc2nc(-c3cccc(Cl)c3)oc2c1 226284266 VVVGWKHYRYEAFG-UHFFFAOYSA-N 272.735 4.580 0 40 CJAB CC[C@H](C(=O)c1cc(F)c(Cl)c(F)c1)c1ccccc1 575357823 UIEUMIHZPCSLTN-LBPRGKRZSA-N 294.728 4.995 0 40 CJAB CC[C@@H](C(=O)c1ccc(F)c(Cl)c1)c1ccccc1 575357932 JTMJUUXNUOYVNZ-CYBMUJFWSA-N 276.738 4.856 0 40 CJAB COc1ccc2cc(Br)ccc2c1C(C)C 575421735 ANKOOCKQIDWGBB-UHFFFAOYSA-N 279.177 4.734 0 40 CJAB O=C(/C=C/c1cccs1)Nc1c(Cl)cccc1Cl 2740098 SBHNINSSFMPQMW-VOTSOKGWSA-N 298.194 4.707 0 40 CJAB Cc1ccccc1OCCCCn1c(C)nc2ccccc21 6804051 VHFHRBKGLKWSTN-UHFFFAOYSA-N 294.398 4.512 0 40 CJAB O=C(Nc1ccccc1Cc1ccccc1)[C@@H]1CC=CCC1 7344738 UGPGPZLGGPAXKE-QGZVFWFLSA-N 291.394 4.572 0 40 CJAB Cc1cc(-c2csc(Nc3ccccc3)n2)c(C)n1C 7780718 NRGXICJBTPGWML-UHFFFAOYSA-N 283.400 4.509 0 40 CJAB CC[C@@H](NCc1ccc(C)s1)c1cccc(Cl)c1 36921223 RMESWUVZGIPAGJ-OAHLLOKOSA-N 279.836 4.951 0 40 CJAB Cc1ccc2nc(Nc3nc4ccccc4s3)sc2c1 57352454 PCZGKTBQLCQZLB-UHFFFAOYSA-N 297.408 4.958 0 40 CJAB CCCC[C@@H](CC)C(=O)c1cccc(SC)c1 575358482 AWKCHESEQLHXPU-GFCCVEGCSA-N 250.407 4.808 0 40 CJAB O=C(Nc1cccc(Cl)c1)Nc1cccc(Cl)c1 171293 HMOUVTOOMLBCPQ-UHFFFAOYSA-N 281.142 4.637 0 40 CJAB O=C(CCc1cccc(Cl)c1)c1ccc(Cl)cc1F 2517250 NFKHMPBXWKJJGN-UHFFFAOYSA-N 297.156 4.948 0 40 CJAB CCCCC/C(=C\c1ccccc1)C1O[C@@H](C)[C@@H](C)O1 4692684 GQAJSPUUBYFYIT-CZZMJBEQSA-N 274.404 4.800 0 40 CJAB Cc1cc(C)cc(Nc2ncnc3sc4c(c23)CCC4)c1 6510318 RSXHUZSJIKEDJA-UHFFFAOYSA-N 295.411 4.540 0 40 CJAB Cc1cc(C(=O)Nc2c(C)cccc2C(C)C)c(C)o1 9513002 YIUKWGQDBOUYBG-UHFFFAOYSA-N 271.360 4.581 0 40 CJAB CCOC(=O)/C=C(\C)[C@H](F)CC[C@@H](C)CCC=C(C)C 17378268 OTKIGOQOBINIIB-FVQZFCNMSA-N 284.415 4.997 0 40 CJAB Cc1cccc(C(=O)N[C@@H](CC(C)C)c2ccccc2)c1 20460605 WUZBUFSJNVQASC-SFHVURJKSA-N 281.399 4.512 0 40 CJAB CCCCn1c(C)c(C(C)=O)c2cc(OCCC)ccc21 223773056 JTGYJHWIKMTYJS-UHFFFAOYSA-N 287.403 4.741 0 40 CJAB Cc1cc(Cl)ccc1NC(=O)N1CC[C@@H](C)C(C)(C)C1 546119415 SGOBDQVFSHXJCD-GFCCVEGCSA-N 294.826 4.548 0 40 CJAB CCC(CC)C(=O)c1cccc(OC(F)(F)C(F)F)c1 575360051 BWLAEIWAUMDHBN-UHFFFAOYSA-N 292.272 4.542 0 40 CJAB Cc1ccc(Nc2nc3ccccc3n2C(C)C)cc1 513188 CBLLLMPYQRHMGU-UHFFFAOYSA-N 265.360 4.669 0 40 CJAB Cc1cccc2c1C1c3c(C)cccc3CCC1CC2 1690903 XRSYOEIZIACORK-UHFFFAOYSA-N 262.396 4.944 0 40 CJAB CCCCOP(=O)(CSCC)OCCCC 1733359 VTHBDGDHZUFKMP-UHFFFAOYSA-N 268.359 4.524 0 40 CJAB Cc1cccc(CCC(=O)c2ccc(F)c(Cl)c2)c1C 2517448 VHRHVEAYSSLUIW-UHFFFAOYSA-N 290.765 4.911 0 40 CJAB C[C@H](NCc1cccc2ccccc12)c1ccccc1 4269363 ZHBRSTZUNUZOJO-HNNXBMFYSA-N 261.368 4.691 0 40 CJAB Cc1ccc(S[C@H](C)C(=O)Nc2cccc(C)c2C)cc1 8266903 GPXGLIOWVZVWIU-OAHLLOKOSA-N 299.439 4.731 0 40 CJAB CC(C)=CCC/C(C)=C\CC/C(C)=C/COC(N)=O 17000755 RGEVSODOJCOAMD-GNESMGCMSA-N 265.397 4.501 0 40 CJAB CCCCc1ccc(NC(=O)/C=C\c2ccc(C)o2)cc1 17009020 TYHJDLQBLNMNDA-SEYXRHQNSA-N 283.371 4.583 0 40 CJAB CC(C)c1ccc(N2C(=O)CS[C@H]2c2ccccc2)cc1 19927392 UIDKONFXFXQHPB-SFHVURJKSA-N 297.423 4.589 0 40 CJAB CC(C)c1ccc(C(=O)c2ccc(F)cc2Cl)cc1 36819394 BUFNBOWBGUIMJD-UHFFFAOYSA-N 276.738 4.834 0 40 CJAB CC[C@@H]1CCCCN1c1ncc(C(F)(F)F)cc1Cl 42783537 OXZMEEDJAFVTIF-SNVBAGLBSA-N 292.732 4.523 0 40 CJAB Cc1cccc(N(C)C(=S)Nc2c(C)cc(C)cc2C)c1 72332188 XLMGKTUIKGEKJR-UHFFFAOYSA-N 298.455 4.753 0 40 CJAB C[C@H](C(=O)Nc1cccc(Cl)c1Cl)c1ccccc1 85423385 GTJBEVRXRCURQB-JTQLQIEISA-N 294.181 4.736 0 40 CJAB c1ccc([C@@H]2CCN([C@@H]3CCCc4ccccc43)C2)cc1 96001691 BPVNAUFRHXKHOH-UYAOXDASSA-N 277.411 4.554 0 40 CJAB Cc1cc(C)cc(NC(=O)C2(c3ccccc3)CCCC2)c1 96651022 GJZAEMISBKGBPS-UHFFFAOYSA-N 293.410 4.754 0 40 CJAB O[C@H](c1ccccc1Cl)c1ccc2c3c(cccc13)CC2 158855177 XYWHWBKFGSQNKT-IBGZPJMESA-N 294.781 4.674 0 40 CJAB Cc1cccc2nc(-c3ccccc3)c(NC3CCCC3)n12 417884 UVBITWGKTAHVEE-UHFFFAOYSA-N 291.398 4.664 0 40 CJAB CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc(C)cc2)cc1 505800 KFENKSWPCZPCLW-OAHLLOKOSA-N 297.398 4.526 0 40 CJAB CCc1ccc(NC(=O)Cc2cccc3ccccc23)cc1 1017026 WBMMIMPALJKXTP-UHFFFAOYSA-N 289.378 4.583 0 40 CJAB Clc1ccc(-c2nc3ccc(Cl)cn3c2Cl)cc1 1389760 SEIYOLUXMLEBGK-UHFFFAOYSA-N 297.572 4.962 0 40 CJAB O=C(O[C@@H]1CCCC[C@@H]1c1ccccc1)c1ccccc1 1695540 PIVQGKOKGJKFFJ-QZTJIDSGSA-N 280.367 4.570 0 40 CJAB CCc1ccccc1Nc1nc2ccccc2s1 3888748 VUTKSFZEVHGWTA-UHFFFAOYSA-N 254.358 4.602 0 40 CJAB O[C@]12CCCCC1=C1CCCC[C@@H]1[C@H](c1ccccc1)O2 5684973 JMLICJSSXIMMGU-WDSOQIARSA-N 284.399 4.507 0 40 CJAB biogenic O=Cc1sc(-c2ccccc2)cc1-c1ccccc1 34287092 TZCCXBDWMDJBKE-UHFFFAOYSA-N 264.349 4.895 0 40 CJAB CN1c2ccccc2[C@](C)(c2ccccc2)CC1(C)C 59500840 LKDYWGVLSYSESR-IBGZPJMESA-N 265.400 4.611 0 40 CJAB CCCCN1CCC[C@H]1c1ccc(SC(C)C)nc1 72217487 FQZYFONOONVRLC-HNNXBMFYSA-N 278.465 4.519 0 40 CJAB CCCCc1ccc(NC(=O)c2cc(C)ccc2C)cc1 78431703 KOZSLOLKDLWAET-UHFFFAOYSA-N 281.399 4.898 0 40 CJAB CCOc1ccc2ccccc2c1/C=N/Nc1ccccc1 82372341 OLMPKDMZPOPJEI-XSFVSMFZSA-N 290.366 4.685 0 40 CJAB CCOc1ccccc1-c1cccc(Br)c1 95730503 VYLVUYIFCFPACP-UHFFFAOYSA-N 277.161 4.515 0 40 CJAB Cc1c(Cl)cccc1NC(=O)c1cccc2c1CCCC2 98073067 SAIFDUVDYXCBSC-UHFFFAOYSA-N 299.801 4.780 0 40 CJAB O=C(/C=C/c1cccs1)Oc1cccc2ccccc12 74012 GRLRKIRXODEUKV-ZHACJKMWSA-N 280.348 4.520 0 40 CJAB COc1ccc(Nc2cc(C)nc3cc(Cl)ccc23)cc1 120843 AXBYHCIXCQAKLA-UHFFFAOYSA-N 298.773 4.949 0 40 CJAB Nc1ccc2ccccc2c1CSc1ccccc1 1574976 QGFRNYSOKDRXNH-UHFFFAOYSA-N 265.381 4.714 0 40 CJAB C[C@@H](c1ccccc1C(=O)O)c1cc(F)cc2ccccc12 1621317 IBWDFQLDPNJYEA-LBPRGKRZSA-N 294.325 4.829 0 40 CJAB Brc1cscc1C1=CCCc2ccccc21 1734665 JFEZAXWNRPLLEF-UHFFFAOYSA-N 291.213 4.889 0 40 CJAB O[C@H](c1ccc(Cl)cc1)c1cc2ccccc2s1 2042461 SJODJLVUCGCPHD-OAHLLOKOSA-N 274.772 4.636 0 40 CJAB Cc1ccc(C(=O)CCc2cc(F)cc(Cl)c2)cc1C 2517756 GXGGSNMIJNSCQP-UHFFFAOYSA-N 290.765 4.911 0 40 CJAB Cc1ccc(NC(=O)O[C@@H]2C[C@H]3CC[C@]2(C)C3(C)C)cc1 35193777 GEBZTHADTXKFIU-SIIHOXLZSA-N 287.403 4.758 0 40 CJAB CSc1ccccc1C(=O)N[C@H](C)c1ccc(C)cc1C 216232332 OBZKSIUDJOHYIU-CQSZACIVSA-N 299.439 4.516 0 40 CJAB Cc1cc(C=O)cc(C)c1OCc1cccc2ccccc12 216725848 CCJRHRYZNABQKV-UHFFFAOYSA-N 290.362 4.848 0 40 CJAB CCc1ccc(-c2nc3cc(-n4cccc4)ccc3o2)cc1 226246449 PEMTXLNQSDUHMH-UHFFFAOYSA-N 288.350 4.848 0 40 CJAB C[C@@]12CCC[C@@H]1[C@H]1CC[C@H]3CC(=O)CC[C@]3(C)[C@@H]1CC2 245240954 VMNRNUNYBVFVQI-ATXKVLEDSA-N 274.448 4.988 0 40 CJAB in-vitro FC(F)c1csc(-c2ccc(Br)cc2)n1 507677859 NRCXIZYEEFIXNG-UHFFFAOYSA-N 290.132 4.510 0 40 CJAB CCC1=C[C@@H]2Cc3nc4ccc(Cl)cc4c(N)c3[C@H](C1)C2 367097 RROMZQOFYWOWAP-NWDGAFQWSA-N 298.817 4.857 0 40 CJAB O=C(Nc1cccc(F)c1)c1cccc2c(Cl)cccc12 9141597 VJMWYKRSLUYSGS-UHFFFAOYSA-N 299.732 4.885 0 40 CJAB Cc1ccc(NC(=O)Nc2ccc(C)c(Cl)c2)c(F)c1 44845200 SKCCZCWFNUAQJG-UHFFFAOYSA-N 292.741 4.740 0 40 CJAB Cc1cc(F)cc(C(=O)C[C@H](C)CC(C)(C)C)c1 169051057 VUWWYLQBVICBKR-LBPRGKRZSA-N 250.357 4.779 0 40 CJAB Cc1ccc(NCc2cc(Cl)c(O)c(Cl)c2)c(C)c1 409115493 RUPGUYVXRAQGSO-UHFFFAOYSA-N 296.197 4.928 0 40 CJAB CSc1ccc(CNc2ccc(Cl)cc2)cc1 360511 MITBQBBTYPDEMW-UHFFFAOYSA-N 263.793 4.674 0 40 CJAB Cc1ccc(C(=O)Nc2ccccc2C(F)(F)F)c(C)c1 558017 XBDHGLOHCLFQIB-UHFFFAOYSA-N 293.288 4.575 0 40 CJAB Cc1ccn2cc(-c3ccc(Br)cc3)cc2c1 3160082 CXSLWSUCMQMHDV-UHFFFAOYSA-N 286.172 4.677 0 40 CJAB biogenic Cc1cc(OC(=O)c2cccc(C)c2C)ccc1C(C)C 6082981 OESABNPWHBIYCK-UHFFFAOYSA-N 282.383 4.954 0 40 CJAB CCCNCc1ccc(-c2cc(Cl)cc(Cl)c2)o1 7262384 VCZDGELPMNHMAU-UHFFFAOYSA-N 284.186 4.753 0 40 CJAB Cc1ccc(Cl)cc1NC(=S)N[C@H]1CCCC[C@@H]1C 7527097 KVEUJRUHPOGSDY-GWCFXTLKSA-N 296.867 4.514 0 40 CJAB Cc1ccc(-c2cn(-c3ccccc3)c(=S)[nH]2)cc1C 13140532 UXIXDRDSHJKFSV-UHFFFAOYSA-N 280.396 4.819 0 40 CJAB CCc1ccccc1NC(=S)N([C@H](C)CC)[C@H](C)CC 13824965 FLGGKTXUZICJSO-ZIAGYGMSSA-N 292.492 4.845 0 40 CJAB CC1=N[C@](C)(Cc2ccccc2)S[C@@H]1c1ccccc1 31771682 FRNDRWHMIAWHTQ-ROUUACIJSA-N 281.424 4.894 0 40 CJAB CC(C)CN1CCCC[C@H]1c1ccc(SC(C)C)nc1 72217504 YWYLILWUKSXCRL-INIZCTEOSA-N 292.492 4.765 0 40 CJAB CCCC[C@@H](CC)C(=O)c1cc2c(s1)CSC2 85223819 QECXUUREYNIHHP-SNVBAGLBSA-N 268.447 4.894 0 40 CJAB O[C@H](c1cccc(C(F)(F)F)c1)C1CCCCCC1 87946684 CRPNIMGIVHGPFS-AWEZNQCLSA-N 272.310 4.709 0 40 CJAB CC1CCC(C(=O)Nc2ccc(Cl)cc2Cl)CC1 244999 SASAYJKLQYQIFD-UHFFFAOYSA-N 286.202 4.758 0 40 CJAB O=C(O)/C(=C/c1cccc(Cl)c1)c1ccc(Cl)cc1 1665246 LBOIPIBTNHTVJE-NTEUORMPSA-N 293.149 4.619 0 40 CJAB CCCCCCOc1ccc2c(C)c(CC)c(=O)oc2c1 2180705 UQFMKMHKSMYYTP-UHFFFAOYSA-N 288.387 4.623 0 40 CJAB C[C@@]12CCC[C@@H]1[C@@H]1CC=C3C[C@@H](O)CC[C@]3(C)[C@@H]1CC2 3849995 LYFPAZBMEUSVNA-YCOHNSLCSA-N 274.448 4.700 0 40 CJAB CN(N=O)c1ccc(/C=C/c2ccnc3ccccc23)cc1 3954254 IJOCQJGYYDLLAT-RMKNXTFCSA-N 289.338 4.523 0 40 CJAB in-vitro Cc1ccc(CNCc2c(Cl)cccc2Cl)cc1 7537836 OORRSLFLSJENFQ-UHFFFAOYSA-N 280.198 4.592 0 40 CJAB Cc1ccc(Cl)cc1NCc1ccc2c(c1)C[C@@H](C)O2 10299556 PIHOWBZJRZQVJE-GFCCVEGCSA-N 287.790 4.584 0 40 CJAB CC[C@@H]1Nc2ccccc2[C@H](Nc2ccccc2)[C@@H]1C 13764389 OZEMBMIHOJYMLU-RPVQJOFSSA-N 266.388 4.680 0 40 CJAB Cc1ccc(Oc2cccc(C(=O)OC(C)(C)C)c2)cc1 14982797 HQLHPMALHGYWDJ-UHFFFAOYSA-N 284.355 4.743 0 40 CJAB Cc1ccccc1NC(=S)Nc1ccc(F)cc1Cl 16221505 YJVVIAGJTKCGJH-UHFFFAOYSA-N 294.782 4.596 0 40 CJAB Cc1ccc(CC(=O)Nc2c(C)cccc2C(C)C)cc1 17339031 NCVIJSXCJHXJJI-UHFFFAOYSA-N 281.399 4.608 0 40 CJAB Clc1cccc(-c2nc3c(Cl)cccc3[nH]2)c1 20156672 INKGQWPPHRWQOA-UHFFFAOYSA-N 263.127 4.537 0 40 CJAB CCCCc1ccc(C(=O)c2cccc(C)c2)cc1 37355160 SUGHPZZVRKRGJM-UHFFFAOYSA-N 252.357 4.569 0 40 CJAB Cc1ccc([C@H](O)c2ccc(Cl)cc2Cl)cc1C 42351959 YOUPVCDFTYABAI-HNNXBMFYSA-N 281.182 4.692 0 40 CJAB Brc1cccc(SC2CCCCC2)c1 165844335 RJUZJQIXSXPGFW-UHFFFAOYSA-N 271.223 4.874 0 40 CJAB CCSc1ccccc1NC(=O)Cc1cc(C)ccc1C 216232225 PKLZYYNMRFBZCZ-UHFFFAOYSA-N 299.439 4.597 0 40 CJAB CC(C)c1ccccc1NC(=O)[C@H]1C[C@H]1c1ccccc1 368846 GZBABWWYAHPPJB-IRXDYDNUSA-N 279.383 4.552 0 40 CJAB CCCN(CCC)c1ccc(C(=O)c2ccccc2)cc1 1688126 OHYKJLXOSAAYGP-UHFFFAOYSA-N 281.399 4.544 0 40 CJAB CCCCN(CCCC)C(=S)Nc1c(C)cccc1C 3261076 XDNFRSLJRZPWHH-UHFFFAOYSA-N 292.492 4.902 0 40 CJAB N=C(c1ccccc1)[C@H](C(=O)c1ccccc1)c1ccccc1 4715012 BLVAGJHFIBKMAK-LJQANCHMSA-N 299.373 4.721 0 40 CJAB Cc1nc(S)sc1Cc1ccc(Cl)c(Cl)c1 12476469 VFQHQUJIQGTLEZ-UHFFFAOYSA-N 290.240 4.638 0 40 CJAB CC1=C2CC[C@@H]3[C@H](CC[C@@H]4CC(=O)CC[C@@]43C)[C@@H]2CC1 13398917 XJFLVERZQOTWBN-PYJZQUQOSA-N 272.432 4.908 0 40 CJAB O=C(Nc1cccc(NC2CCCCCCC2)c1)C1CC1 20016641 HLOJFQNMCCRORW-UHFFFAOYSA-N 286.419 4.560 0 40 CJAB C[C@@H](CNc1ccccc1)Oc1ccc(C(F)(F)F)cc1 53562383 HSDZMUUUIPVKDQ-LBPRGKRZSA-N 295.304 4.585 0 40 CJAB CCCCC/C=C\C/C=C\CC[C@@H]1O[C@H]1CCCC(=O)O 64219904 VKJKVBSGNYKEGH-XJBCWWDXSA-N 294.435 4.872 0 40 CJAB Brc1csc(-c2cccc3ccccc23)n1 86292004 WEYGYRMMECEBAY-UHFFFAOYSA-N 290.185 4.726 0 40 CJAB CSc1cccc(NC(=O)c2cc3cccc(C)c3o2)c1 226044102 IVFDXKDIBXBGNG-UHFFFAOYSA-N 297.379 4.715 0 40 CJAB Cc1ccc([C@H](O)c2ccc3c(c2)oc2ccccc23)cc1 226296354 ULQCQOLEXJWODZ-FQEVSTJZSA-N 288.346 4.976 0 40 CJAB CCC[C@H](C)C(=O)c1ccc(OCc2ccccc2)cc1 381943255 XXFCRRMJPNVZMR-HNNXBMFYSA-N 282.383 4.885 0 40 CJAB Cc1ccc(NC(=O)N2[C@H]3CC[C@H]2CC(=C2CC2)C3)cc1C 1776008761 MKJRJAJCLORUTQ-ROUUACIJSA-N 296.414 4.553 0 40 CJAB Cc1ccc(/C=C/C(=O)Nc2ccc(Cl)cc2C)cc1 1937509 PHRPPISGTJFNHX-JXMROGBWSA-N 285.774 4.609 0 40 CJAB Fc1ccc(CNc2nc(-c3ccccc3)cs2)cc1 4205519 LTQSQISCIOMWBD-UHFFFAOYSA-N 284.359 4.561 0 40 CJAB C(=C\c1c[nH]c2ccccc12)\c1nccc2ccccc12 4821853 GXWLLYOLXFYXAT-KTKRTIGZSA-N 270.335 4.887 0 40 CJAB CC(C)c1ccc(CN[C@H](C)CCc2ccco2)cc1 21056471 TYEPMBZLZOQSSO-OAHLLOKOSA-N 271.404 4.514 0 40 CJAB Cc1cc(C)cc(OCc2ccc(Br)cc2)c1 70133507 CCOHXKHKSBQEPE-UHFFFAOYSA-N 291.188 4.645 0 40 CJAB CCO[C@@H](C)c1ccc(Br)c2ccccc12 85391259 AFKLOUHRQMNJJO-JTQLQIEISA-N 279.177 4.700 0 40 CJAB Cc1occc1S[C@H](C)c1nnc(-c2cccs2)o1 131501032 FGNQQCDTTUOMBD-SECBINFHSA-N 292.385 4.553 0 40 CJAB COc1ccsc1N(C)c1cccc(C(F)(F)F)c1 5586552 JGTGRSZGSXOVBZ-UHFFFAOYSA-N 287.306 4.543 0 40 CJAB CCc1ccccc1NC(=S)Nc1ccc(C)c(F)c1 6946393 ZRDLNKPLLNYHCQ-UHFFFAOYSA-N 288.391 4.505 0 40 CJAB CN(Cc1ccsc1)C(=O)Nc1cccc2ccccc12 11005217 JYVBADHJGQKQDR-UHFFFAOYSA-N 296.395 4.565 0 40 CJAB COc1cc(Cl)c(Nc2ccccc2)c(Cl)c1 22057023 LFQDRMOMEHWBMB-UHFFFAOYSA-N 268.143 4.746 0 40 CJAB in-vitro CC[C@H](NC)c1ccc(-c2cccc3ncccc23)cc1 67818860 SKKSTIMRDLQCFO-SFHVURJKSA-N 276.383 4.572 0 40 CJAB C[C@]12CCC[C@@H](C[C@@H]3[C@H]1CC[C@@]1(C)CCC[C@H]31)C2=O 104131246 NTOXLBGWBJNMLB-SSDGSGIASA-N 260.421 4.598 0 40 CJAB Cc1ccc(NC(=O)c2cc3ccccc3s2)c(C)c1 5240575 DJWXWNGITFLECF-UHFFFAOYSA-N 281.380 4.770 0 40 CJAB Cc1ccc(CC(=O)Nc2c(C)cccc2C(C)C)cc1C 6232106 OVWVGKAOHYWMGL-UHFFFAOYSA-N 295.426 4.916 0 40 CJAB C[C@@H](N[C@H](C)c1cccc2ccccc12)c1cccnc1 20136886 YGNNREROHKAGEN-HUUCEWRRSA-N 276.383 4.647 0 40 CJAB CC(C)(C)Sc1ccc(NCc2ccccc2)nc1 72225359 ZMFZWUXUNULLBP-UHFFFAOYSA-N 272.417 4.584 0 40 CJAB CC1=CC[C@H]([C@H]2OC[C@@H]3C[C@@H]2C(C)=C[C@H]3C)[C@H](C)C1 100740778 WBKMHGSGQSVCJQ-DWPWVGJLSA-N 260.421 4.596 0 40 CJAB CC1=CC[C@@H]([C@@H]2OC[C@@H]3C[C@@H]2C(C)=C[C@@H]3C)[C@H](C)C1 105363632 WBKMHGSGQSVCJQ-NLHADHJGSA-N 260.421 4.596 0 40 CJAB CCCC[C@H](CC)C(=O)c1ccccc1OC(F)(F)F 165248706 VFAOFQMVIZCQAI-NSHDSACASA-N 288.309 4.984 0 40 CJAB CC(C)CC(=O)c1ccc(Cl)cc1C(F)(F)F 575243161 UJYWPFHYGQLSBL-UHFFFAOYSA-N 264.674 4.588 0 40 CJAB CC[C@@H](C(=O)c1ccc(Cl)c(F)c1)c1ccccc1 575357995 ZKQNMDYHMLWFSX-CYBMUJFWSA-N 276.738 4.856 0 40 CJAB CCC[C@H](C)C(=O)c1cccc(OC(F)(F)C(F)F)c1 575360540 IKKRUWPJGKCSOC-VIFPVBQESA-N 292.272 4.542 0 40 CJAB Cc1cc(C)cc(C(=O)Nc2ccccc2C(F)(F)F)c1 505726 NUVTVXOWUURUKS-UHFFFAOYSA-N 293.288 4.575 0 40 CJAB Cc1cc2cc3c(cc2nc1SC(C)C)CCC3 1339938 RRSNYZQNTNJDPZ-UHFFFAOYSA-N 257.402 4.532 0 40 CJAB C1=C([C@H]2CCNc3c2ccc2cccnc32)CCCC1 4708346 PGYFETNNOHIQDK-OAHLLOKOSA-N 264.372 4.634 0 40 CJAB O=C1C[C@@H](c2ccccc2)C1(c1ccccc1)c1ccccc1 5119113 MCIHURYAJIQYTC-FQEVSTJZSA-N 298.385 4.729 0 40 CJAB CCCCN(CC)C(=O)c1sc2ccccc2c1Cl 6310350 ZGZFQKWBSCGGIO-UHFFFAOYSA-N 295.835 4.817 0 40 CJAB CCN(CC)C(=O)NC1CCCCCCCCCCC1 6462678 OSXDFBKKMOWXMD-UHFFFAOYSA-N 282.472 4.711 0 40 CJAB Cc1ccccc1CNC(=S)Nc1ccc(C(C)C)cc1 7102866 AMSXHLAGUOIOAN-UHFFFAOYSA-N 298.455 4.605 0 40 CJAB CC[C@H](C)c1ccc(OCc2nc3ccccc3[nH]2)cc1 26474431 NBLXCVLTEKBFSN-ZDUSSCGKSA-N 280.371 4.655 0 40 CJAB Cc1cccc(OCc2cccc(Br)c2)c1C 70136125 BEDAHSNECPEUNY-UHFFFAOYSA-N 291.188 4.645 0 40 CJAB CCNc1ccc2oc(-c3ccc(Cl)cc3)nc2c1 226283534 RRFAEDKSRVKNOG-UHFFFAOYSA-N 272.735 4.580 0 40 CJAB CCCCc1ccc(C(=O)Cc2cccs2)cc1 575357774 PZJKNYWCOIKMRR-UHFFFAOYSA-N 258.386 4.516 0 40 CJAB Cc1cc(C)cc(CCC(=O)c2ccccc2Cl)c1 2517709 AQFSCTULYIPNPS-UHFFFAOYSA-N 272.775 4.772 0 40 CJAB Clc1cc(Cl)cc(Nc2ncnc3sccc23)c1 3337748 GQAFNTURPHOSEF-UHFFFAOYSA-N 296.182 4.742 0 40 CJAB c1ccc2c(c1)nc([C@H]1CCCO1)n2CCC1CCCCC1 4623996 OHLPZDPBKFCCAE-GOSISDBHSA-N 298.430 4.858 0 40 CJAB Cc1ccc(C(=O)c2cc3cc(Cl)ccc3o2)c(C)c1 20362840 KUBCIYJXSKFFCH-UHFFFAOYSA-N 284.742 4.934 0 40 CJAB Cc1ccc(-c2nc(Nc3cccc(O)c3)sc2C)cc1 32603818 MWTYAODGIMNWID-UHFFFAOYSA-N 296.395 4.876 0 40 CJAB COc1ccc(C(=O)C[C@H](C)CC(C)(C)C)c(Cl)c1 36767325 PZJRCPJCFASVGD-NSHDSACASA-N 282.811 4.994 0 40 CJAB COc1ccc2cc(C(=O)c3cccc(Cl)c3)ccc2c1 95917120 BSDDKOQPCHQZLZ-UHFFFAOYSA-N 296.753 4.733 0 40 CJAB CCc1c(Cl)nc(-c2ccc(Cl)cc2)nc1Cl 110621307 NZBGUJCLHWJMKK-UHFFFAOYSA-N 287.577 4.666 0 40 CJAB Cc1occc1-c1nnc(-c2ccc(Cl)cc2Cl)o1 39030 BRDMZAVGIOCLFP-UHFFFAOYSA-N 295.125 4.612 0 40 CJAB Nc1ccc(Oc2ccc(-c3ccccc3)cc2)c(F)c1 14630709 ADFNQQDJRQQIGX-UHFFFAOYSA-N 279.314 4.867 0 40 CJAB CCc1ccc2oc(C(=O)N(C)c3ccccc3)c(C)c2c1 28405229 SJVKFQUGUHDOLG-UHFFFAOYSA-N 293.366 4.580 0 40 CJAB Cc1nc2c(Cl)cccc2c(Cl)c1C(C)C 71084750 DIZFDPZUIUCJTO-UHFFFAOYSA-N 254.160 4.973 0 40 CJAB Cc1ccc(C(=O)C(Cl)(Cl)Cl)c2ccccc12 575358551 QWUNBHPZVWOBMG-UHFFFAOYSA-N 287.573 4.701 0 40 CJAB CC[C@H](OC/C=C/c1ccccc1)c1ccccc1 1686388 IWGINOMDRITGEP-PEKVBPLLSA-N 252.357 4.868 0 40 CJAB O=C1c2ccccc2C[C@H](c2ccccc2)N1c1ccccc1 1713122 PSWVJTFZIDXKQE-HXUWFJFHSA-N 299.373 4.631 0 40 CJAB CC(C)c1ccc(NC(=O)c2cc3ccccc3o2)cc1 2708301 ZAFGPGFKZKHDEB-UHFFFAOYSA-N 279.339 4.809 0 40 CJAB Cc1ccc(OCCCCn2c(C)nc3ccccc32)cc1 4331270 JDCISMHSZLBMDH-UHFFFAOYSA-N 294.398 4.512 0 40 CJAB O=Cc1c(OCc2ccc(Cl)cc2)ccc2ccccc12 4723792 CTSQLZLMLGNOOM-UHFFFAOYSA-N 296.753 4.885 0 40 CJAB c1ccc(C2=Nc3ccccc3N3[C@@H]2[C@H]3c2ccccc2)cc1 5023998 SZENTJBLWZQRKD-VXVSGHKGSA-N 296.373 4.751 0 40 CJAB CCCCCNCc1c(OCC)ccc2ccccc12 7261214 UUXZGDADTMJPEB-UHFFFAOYSA-N 271.404 4.518 0 40 CJAB Fc1ccc(F)c(-c2csc(-c3ccsc3)n2)c1 8102627 YZHFKEQCBFOKLU-UHFFFAOYSA-N 279.336 4.817 0 40 CJAB CC(C)c1ccc(Nc2ncnc3sccc23)cc1 12598798 POADMUDZWIFXHZ-UHFFFAOYSA-N 269.373 4.558 0 40 CJAB CCCCCOc1ccc(CNc2cccc(OC)c2)cc1 19737876 AEAQBVVATPUJCY-UHFFFAOYSA-N 299.414 4.876 0 40 CJAB Cc1c(C)c(C)c(C(=O)C2CCCCC2)c(C)c1C 37353941 AQRFIIIVOFJOAH-UHFFFAOYSA-N 258.405 4.992 0 40 CJAB Fc1cccc(CSc2ccc(F)c(Cl)c2)c1 95733294 DGFQKILEMSROHF-UHFFFAOYSA-N 270.731 4.911 0 40 CJAB O=C(c1cc(Cl)cc(Cl)c1Cl)C(F)(F)Cl 389415982 UVHACXUFFYNNEJ-UHFFFAOYSA-N 293.911 4.661 0 40 CJAB O=C1C[C@@H](c2ccccc2Cl)Sc2ccccc2N1 98309 BSAMUXGUUZNQGJ-AWEZNQCLSA-N 289.787 4.516 0 40 CJAB CC[C@@H](C)c1ccccc1NC(=O)COc1ccccc1C 568966 LRDHZSUZHGWGAC-CQSZACIVSA-N 297.398 4.526 0 40 CJAB Cc1ccc(Oc2nc3ccccc3n3cccc23)cc1 1382867 XQJFASVINSAJHJ-UHFFFAOYSA-N 274.323 4.588 0 40 CJAB Cc1ccc(Cl)c2nc(-c3ccccc3)ccc12 1723914 YUTZTDVBVJZNFF-UHFFFAOYSA-N 253.732 4.864 0 40 CJAB O=C(CCc1cccc(Cl)c1)c1cc(F)c(F)c(F)c1 2517259 YUGCOIZUEDUBOH-UHFFFAOYSA-N 298.691 4.573 0 40 CJAB Cc1ccc(Nc2cc(C)c3ccccc3n2)cc1C 5589103 RZLQRDQZGVHNEA-UHFFFAOYSA-N 262.356 4.904 0 40 CJAB CCc1cccc(C)c1NC(=S)Nc1ccc(C)cc1C 6944600 CKUWPSCEXYUYQK-UHFFFAOYSA-N 298.455 4.983 0 40 CJAB Fc1cccc(CNc2cccc(Cl)c2Cl)c1 21008243 ZFYAPICCYIAVET-UHFFFAOYSA-N 270.134 4.745 0 40 CJAB O=C(Nc1ccccc1)c1ccc2c(c1)Cc1ccccc1-2 32642460 YNRHQPDKYYEPQT-UHFFFAOYSA-N 285.346 4.510 0 40 CJAB Cc1cc(C)cc(C(=O)c2ccc(C(C)(C)C)cc2)c1 37354815 OZKJULFMZUZXHW-UHFFFAOYSA-N 266.384 4.832 0 40 CJAB Cc1ccn2cc(CSc3ccc(Cl)cc3)nc2c1 39393077 FQSLVBYVVHCMMA-UHFFFAOYSA-N 288.803 4.588 0 40 CJAB Cc1cccc2sc(-c3ccc(Cl)c(N)c3)nc12 45946659 HNVQPOBBXMEUEZ-UHFFFAOYSA-N 274.776 4.507 0 40 CJAB Cc1cccc(Cl)c1NC(=O)Nc1cc(F)ccc1F 51354441 YASIWKCSAQZIGF-UHFFFAOYSA-N 296.704 4.571 0 40 CJAB Cc1c(F)cccc1NC(=O)Nc1cc(Cl)ccc1F 51354573 NHBWJYAGWJZSME-UHFFFAOYSA-N 296.704 4.571 0 40 CJAB CCCC[C@H](CC)C(=O)c1cc(F)c(F)cc1F 232988993 ZOXNRKRJMYXUGN-VIFPVBQESA-N 258.283 4.503 0 40 CJAB CC(C)C(=O)Nc1nc(-c2ccc3ccccc3c2)cs1 1507943 JUJZUYGMWVPKOI-UHFFFAOYSA-N 296.395 4.558 0 40 CJAB Clc1ccc(-c2nnc(-c3ccccc3)o2)cc1Cl 1580844 BLIFQZRKSXICQH-UHFFFAOYSA-N 291.137 4.710 0 40 CJAB CCCCN(CCCC)c1cc(OCC)ccc1OCC 1653181 RRPWHHCXCAQERD-UHFFFAOYSA-N 293.451 4.891 0 40 CJAB Fc1ccccc1CSc1nc2cc(Cl)ccc2[nH]1 5819108 LWXGQLJWOIJOLP-UHFFFAOYSA-N 292.766 4.648 0 40 CJAB C[C@H](OP(C)(=O)O[C@H](C)C(C)(C)C)C(C)(C)C 12358653 XSQAITMTGIQAHD-DNJLBHFNSA-N 264.346 4.712 0 40 CJAB N#[N+]c1ccccc1-c1ccccc1OC(F)(F)F 16159112 WIOHQFPEHWPFCJ-UHFFFAOYSA-N 265.214 4.737 0 40 CJAB COc1ccc2c(c1)CC[C@@H]1[C@@H]3CC=C[C@]3(C)CC[C@@H]21 85732927 HDBRXSVHQAGDAZ-CADBVGFASA-N 268.400 4.717 0 40 CJAB Clc1cccc(Cl)c1SCC[C@H]1CCCCN1 95908624 IOFRYYBJHCPYQO-SNVBAGLBSA-N 290.259 4.618 0 40 CJAB Clc1ccc(-c2nc3cc(-n4cccc4)ccc3o2)cc1 226247614 GVWYFEXCRARDAI-UHFFFAOYSA-N 294.741 4.939 0 40 CJAB CCCC(CCC)C(=O)c1cc(Br)cs1 382737967 YBXSXXDINRNXOI-UHFFFAOYSA-N 289.238 4.910 0 40 CJAB O=C(c1cc(OC(F)(F)F)ccc1Cl)C1CCCC1 575361604 WQGKEXOEOIDVFB-UHFFFAOYSA-N 292.684 4.612 0 40 CJAB Cc1ccc(NC(=O)Nc2cc(Cl)ccc2Cl)cc1 370896 FQCQVBDAGYTEKD-UHFFFAOYSA-N 295.169 4.946 0 40 CJAB CCC(=O)c1cn(Cc2ccccc2Cl)c2ccccc12 560719 DOMPFKTVJJJAOA-UHFFFAOYSA-N 297.785 4.936 0 40 CJAB Oc1ccccc1[C@@H]1O[C@H]2CCCC[C@H]2C2=CCCC[C@H]21 1229985 OHGDLAIDNZPIJH-QGWWYQLQSA-N 284.399 4.749 0 40 CJAB CC(=O)c1c(C)n(-c2ccccc2Cl)c2ccc(O)cc12 3193007 GRGLJBQFELKUOE-UHFFFAOYSA-N 299.757 4.501 0 40 CJAB CCn1c(/C=C/c2ccc(Cl)cc2)nc2ccccc21 4136451 HXNCLOAQERYVCM-FMIVXFBMSA-N 282.774 4.880 0 40 CJAB Cc1cccc2nc3c(nc12)-c1cccc2cccc-3c12 5748281 UUMCSVVJTRDTCH-UHFFFAOYSA-N 268.319 4.739 0 40 CJAB Cc1ccc(CCC(=O)Nc2c(C)cccc2C(C)C)cc1 10367770 LGIBNKSWAJIZDB-UHFFFAOYSA-N 295.426 4.998 0 40 CJAB O=C(c1cc2cc(Cl)ccc2o1)c1ccc(F)cc1F 11163649 MWRIYAWLHXNLKQ-UHFFFAOYSA-N 292.668 4.595 0 40 CJAB Cc1ccc2ccccc2c1CSc1ccccn1 13235415 AFUWJVJZWZMYCE-UHFFFAOYSA-N 265.381 4.836 0 40 CJAB C[C@@]12CCC[C@H]1[C@@H]1CC[C@@H]3C[C@H](O)CC[C@]3(C)[C@H]1CC2 36043101 DJTOLSNIKJIDFF-DLEIETQISA-N 276.464 4.780 0 40 CJAB in-vitro FC1(F)c2ccccc2-c2ccccc2C1(F)F 77011948 ZTJJUXMRRLYLMS-UHFFFAOYSA-N 252.210 4.551 0 40 CJAB O=C(CCc1cccc(F)c1)c1c(Cl)cccc1Cl 85651989 XKBQVJWZFPBGJT-UHFFFAOYSA-N 297.156 4.948 0 40 CJAB Cc1cccc([C@H](O)c2ccc3c(c2)Cc2ccccc2-3)c1 226296318 RVPWPIBAJVQGKM-NRFANRHFSA-N 286.374 4.648 0 40 CJAB Cc1cc(Cl)ccc1OCc1cc(-c2ccccc2)no1 1398126 QFGBHXXFEVWQJQ-UHFFFAOYSA-N 299.757 4.882 0 40 CJAB CCCCC(=O)OC1CCC(C2CCCCC2)CC1 1608581 RRDANBZVZRSKOX-UHFFFAOYSA-N 266.425 4.859 0 40 CJAB Cc1ccc(NC(=O)Nc2ccccc2C(F)(F)F)cc1 6212940 RNQYMPAUXSPBNG-UHFFFAOYSA-N 294.276 4.658 0 40 CJAB C[C@@H](NC(=O)C(C)(C)C)c1ccc(-c2ccccc2)cc1 6443296 XHNAIXHKNZYAPF-CQSZACIVSA-N 281.399 4.577 0 40 CJAB CC[C@H](C)c1cc(Cl)ccc1OCC[C@H]1CCCNC1 42771101 QDFBVCVYNMYNDY-UONOGXRCSA-N 295.854 4.622 0 40 CJAB Cc1cccc(N(C)C(=S)Nc2cccc(C(C)C)c2)c1 72332222 VUTAWECZYJIXFA-UHFFFAOYSA-N 298.455 4.952 0 40 CJAB COc1ccc(CNc2ccc(C)c(Cl)c2)cc1Cl 86583415 BCEAGZQGFCHUDX-UHFFFAOYSA-N 296.197 4.923 0 40 CJAB CCCCc1ccc(NC(=O)CCc2ccccc2F)cc1 225784647 BOEGYQICVUZQNK-UHFFFAOYSA-N 299.389 4.740 0 40 CJAB CC(C)(C)C(=O)c1ccc(Cl)cc1C(F)(F)F 575242878 LVOCLOPMZHGCLX-UHFFFAOYSA-N 264.674 4.588 0 40 CJAB O=C(c1cccc(F)c1C(F)(F)F)C1CCCCC1 575360356 GRJFIUHRTGSBGP-UHFFFAOYSA-N 274.257 4.608 0 40 CJAB O=C1CCCc2c([nH]c3ccc(C4CCCCC4)cc23)C1 59889 ISYIFSZDDINZJR-UHFFFAOYSA-N 281.399 4.664 0 40 CJAB CCCC[C@H](CC)C(=O)Nc1nc2c(C)cccc2s1 4659242 BUSSAZYDNOYLPD-LBPRGKRZSA-N 290.432 4.760 0 40 CJAB C[C@@H](C(=O)Nc1cccc2ccccc12)c1ccccc1 9879730 JWXWMVYCCMLAIU-CQSZACIVSA-N 275.351 4.582 0 40 CJAB O=C1[C@@H](Cc2ccccc2)c2ccccc2N1c1ccccc1 15018195 ZCOAEEXUIRLPTO-IBGZPJMESA-N 299.373 4.691 0 40 CJAB COc1ccc(-c2nc3ccccc3c(C)c2C)cc1 15453941 ICDDBGHPVIZNFT-UHFFFAOYSA-N 263.340 4.527 0 40 CJAB Cc1ccc2nc(C)cc(NC3CCCCC3)c2c1 16740170 NTXBUDIDDDGBMK-UHFFFAOYSA-N 254.377 4.596 0 40 CJAB Cc1occc1C(=O)Nc1ccccc1-c1ccccc1 19679819 KIELPTPTKHGXMU-UHFFFAOYSA-N 277.323 4.507 0 40 CJAB CCOc1ccc(CNc2ccc(C)c(Cl)c2)cc1 19737946 CUHDQRGRBAIJQZ-UHFFFAOYSA-N 275.779 4.659 0 40 CJAB Fc1ccccc1CNc1ccc(Cl)cc1Cl 19996507 UPUYFYHGJDQXMU-UHFFFAOYSA-N 270.134 4.745 0 40 CJAB CC1CCC(NC(=O)Nc2ccccc2C(C)C)CC1 40097319 ONGCTGHRJRXOAQ-UHFFFAOYSA-N 274.408 4.510 0 40 CJAB CCc1cccc(NC(=O)Nc2ccc(C)c(C)c2)c1 51354128 GJZSIQNJSSKOTP-UHFFFAOYSA-N 268.360 4.510 0 40 CJAB Cc1cccc(-c2nc3cc(Cl)c(C)cc3[nH]2)c1 73639785 JVIQLZUXJSEIBL-UHFFFAOYSA-N 256.736 4.500 0 40 CJAB CC(C)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 107839615 RGQRNRVRDHEPPF-UHFFFAOYSA-N 284.199 4.563 0 40 CJAB CCCCN(Cc1ccccc1)[C@H](C)c1ccc(C)c(N)c1 218283133 QMBUGMGMVPGXRS-QGZVFWFLSA-N 296.458 4.941 0 40 CJAB CCCC(CCC)C(=O)c1ccc(N(CC)CC)cc1 575358430 UUKGZHAAJADWPD-UHFFFAOYSA-N 275.436 4.932 0 40 CJAB O=C(CCc1ccccc1)c1cc(F)cc(C(F)(F)F)c1 575360375 CFAWANDSGPUKTH-UHFFFAOYSA-N 296.263 4.660 0 40 CJAB CC(C)C[C@H](N)C1(c2ccc(C(F)(F)F)cc2)CCC1 1772715002 PDTMALVKRKATBJ-AWEZNQCLSA-N 285.353 4.501 0 40 CJAB Cc1nc2ccccc2nc1Oc1ccc(Cl)c(F)c1 1406418 VIPZARLHTWEWQV-UHFFFAOYSA-N 288.709 4.523 0 40 CJAB CC(=O)N1CCCC2=C1CCCCCCCCCC2 1562886 IJIAWNSSXSURTG-UHFFFAOYSA-N 263.425 4.797 0 40 CJAB CCCC[C@H](CC)C(=O)Nc1cccc(SC)c1 2069645 SELHYDQARUWFFX-LBPRGKRZSA-N 265.422 4.563 0 40 CJAB Cc1ccn2c(NC3CCCC3)c(-c3ccsc3)nc2c1 3911507 ZEAFXBHMMBBXCH-UHFFFAOYSA-N 297.427 4.726 0 40 CJAB CCCCOP(=O)(/C=C/c1ccccn1)OCCCC 13209002 JVWJNXLTZSBRJA-GXDHUFHOSA-N 297.335 4.879 0 40 CJAB C[C@@H](Nc1cccc(Br)c1)c1cccs1 19941748 STLCDAFFMAEAIY-SECBINFHSA-N 282.206 4.684 0 40 CJAB CCOC(=O)c1ccc(-c2ccc(C(C)(C)C)cc2)cc1 43503447 ISZFNQVMPHGBRG-UHFFFAOYSA-N 282.383 4.828 0 40 CJAB CCCN1CCC[C@H]1c1ccc(Sc2ccccc2)nc1 72217603 TYPOBXNGOHKUPK-KRWDZBQOSA-N 298.455 4.780 0 40 CJAB C[C@@H](N[C@H](C)c1ccco1)c1ccc(-c2ccncc2)cc1 89904937 MOZVILZANQEPJC-HUUCEWRRSA-N 292.382 4.753 0 40 CJAB Clc1cccc(-c2cc(-c3cccs3)on2)c1 216697219 LGLSSVLRALKFLP-UHFFFAOYSA-N 261.733 4.724 0 40 CJAB Cc1ccc(NC(=O)O[C@H]2C[C@H]3CC[C@@]2(C)C3(C)C)cc1 221960282 GEBZTHADTXKFIU-QIIPPGSGSA-N 287.403 4.758 0 40 CJAB C=CCCC(=O)c1cc(Cl)cc(Cl)c1Cl 379980234 SAZHSFPIYGLMAC-UHFFFAOYSA-N 263.551 4.796 0 40 CJAB Cc1ccc(C(=O)Nc2ccc(C(C)(C)C)cc2)c(C)c1 557904 OKXZGWFALIBJCU-UHFFFAOYSA-N 281.399 4.853 0 40 CJAB CC(=O)Nc1ccc(CCCCCc2ccccc2)cc1 1556063 IYTXUZQKGQSJLA-UHFFFAOYSA-N 281.399 4.601 0 40 CJAB O=C1c2ccccc2-c2ccc(NCc3ccccc3)cc21 1724480 FJJVLAUSZWHFNF-UHFFFAOYSA-N 285.346 4.510 0 40 CJAB Cc1cc2n(n1)[C@@H](c1sccc1C)Nc1c(C)cccc1-2 13123869 LBESTFAWACPCKJ-KRWDZBQOSA-N 295.411 4.509 0 40 CJAB CC[C@@H](C)c1ccccc1NC(=O)c1ccnc(Cl)c1 41636135 FZSDWNVOZVYBIK-LLVKDONJSA-N 288.778 4.501 0 40 CJAB Oc1ccc2c(c1)Oc1c(c(Cl)c(O)c3ccccc13)N2 66089247 CHBXLYORGNVTSC-UHFFFAOYSA-N 299.713 4.754 0 40 CJAB Cc1cc(C(=O)c2cccc3ccccc23)ccc1F 70941179 HRPHCYINEZYGCR-UHFFFAOYSA-N 264.299 4.518 0 40 CJAB Nc1cccc(-c2nc3ccccc3n2C2CCCCC2)c1 73740055 IWIGBGUSPXBGTE-UHFFFAOYSA-N 291.398 4.791 0 40 CJAB CC(=O)Nc1cc(NCC2(C)CCCCCC2)ccc1F 96002073 GISRNBUKTGCLMO-UHFFFAOYSA-N 292.398 4.557 0 40 CJAB Cc1cc(C)c(NC(=O)Nc2ccccc2)c(Cl)c1 145407 BSIFTYNHZACRHW-UHFFFAOYSA-N 274.751 4.601 0 40 CJAB CCCCNC(=O)C1CCC(CC2CCCCC2)CC1 1697806 QXXLUPWSUAZMPG-UHFFFAOYSA-N 279.468 4.680 0 40 CJAB C[C@@H](OP(C)(=O)O[C@H](C)C(C)(C)C)C(C)(C)C 2029661 XSQAITMTGIQAHD-GHMZBOCLSA-N 264.346 4.712 0 40 CJAB CCCCn1c(-c2ccc(OC)cc2)nc2ccccc21 2355685 SVVZRVMUCYCYCA-UHFFFAOYSA-N 280.371 4.512 0 40 CJAB Cc1ccc(CCC(=O)c2c(C)cccc2C)c(C)c1 2517495 OCOOJQVTLYWMHX-UHFFFAOYSA-N 266.384 4.736 0 40 CJAB Cc1cc(C)cc(CCC(=O)c2ccc(F)cc2Cl)c1 2517715 AXPVVRYKESWPMB-UHFFFAOYSA-N 290.765 4.911 0 40 CJAB CC(C)c1ccc(CCC(=O)NC(C(C)C)C(C)C)cc1 10325426 JZCOOWQFRNTTSZ-UHFFFAOYSA-N 289.463 4.539 0 40 CJAB CCc1cc(C(=O)Nc2ccc(Cl)cc2F)sc1C 15077492 AENLSXFGVYLCCX-UHFFFAOYSA-N 297.782 4.664 0 40 CJAB Cc1c(F)cccc1NC(=O)Nc1ccc(C(C)C)cc1 51354490 PTJMYGKUGVQRGU-UHFFFAOYSA-N 286.350 4.902 0 40 CJAB CCC(=O)[C@@H](C)c1ccc(-c2ccccc2)c(F)c1 68605493 NNHVWPACRNUWSW-LBPRGKRZSA-N 256.320 4.575 0 40 CJAB CCCN1CCCC[C@@H]1c1ccc(SC(C)C)nc1 72217499 RKQAUPNXTVSWIW-OAHLLOKOSA-N 278.465 4.519 0 40 CJAB Clc1cc(Br)ccc1OC1CCCCC1 308819699 XQJRAVNGIIWWDJ-UHFFFAOYSA-N 289.600 4.814 0 40 CJAB CC(C)(C)CC(C)(C)NCc1ccc(Br)cc1 6857382 FUAXQHRLBCREOT-UHFFFAOYSA-N 298.268 4.754 0 40 CJAB CCCOc1ccccc1CNc1ccc(Cl)cc1 6891135 IYHBPSAAMANYQK-UHFFFAOYSA-N 275.779 4.741 0 40 CJAB CCCNc1nc(-c2ccc(C)c(C)c2)cc(C(F)F)n1 36613731 SEJAWPMGSULCKH-UHFFFAOYSA-N 291.345 4.520 0 40 CJAB Cc1cc2nc(-c3cccc(Cl)c3)oc2cc1C 62538052 OLAYVSYQFLUAPN-UHFFFAOYSA-N 257.720 4.765 0 40 CJAB CC[C@H](C)Oc1ccc2c(c1)c(C=O)c(C)n2CC(C)C 223755100 VCNNNJFACSWGAB-ZDUSSCGKSA-N 287.403 4.596 0 40 CJAB Cc1cccc2c1O[C@@]1(C=C2)N(C)c2ccccc2C1(C)C 2294627 VDCNNBZHCRPKBJ-HXUWFJFHSA-N 291.394 4.525 0 40 CJAB Cc1ccc(F)c(NC(=O)C2(c3ccccc3)CCCC2)c1 2512714 JAFSBUJVKRWILH-UHFFFAOYSA-N 297.373 4.585 0 40 CJAB CN1CC[C@@H](C=C2c3ccccc3Sc3ccccc32)C1 4896463 OHLZMPBUCRQNTN-AWEZNQCLSA-N 293.435 4.535 0 40 CJAB Cc1cc(C)cc(NC(=O)c2cc3ccccc3s2)c1 5241666 RYVSPPIEXSYOOF-UHFFFAOYSA-N 281.380 4.770 0 40 CJAB Cc1c(-c2csc(-c3ccccn3)n2)oc2ccccc12 7845371 OHOMWOSQBLGZLH-UHFFFAOYSA-N 292.363 4.927 0 40 CJAB Fc1cc2c(Cl)c(Cl)c(Cl)nc2cc1Cl 95098247 FQKRNTQUJYPNIA-UHFFFAOYSA-N 284.932 4.988 0 40 CJAB O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)Nc1ccc(Cl)c(Cl)c1 102046167 XPQDIEMRCGEFIR-DCAQKATOSA-N 298.213 4.758 0 40 CJAB CC[C@H](NC(=O)CCc1ccc(C)c(C)c1)c1ccccc1 223098187 UAAUFMBTCRTNFL-IBGZPJMESA-N 295.426 4.504 0 40 CJAB CC[C@@H](C(=O)c1cc(F)c(Cl)c(F)c1)c1ccccc1 575357822 UIEUMIHZPCSLTN-GFCCVEGCSA-N 294.728 4.995 0 40 CJAB CC[C@H](C)C(=O)c1ccc(C(F)(F)F)c(Cl)c1 575360622 NRGKHMNQTLOUBU-ZETCQYMHSA-N 264.674 4.588 0 40 CJAB CC(C)C[C@@H](N)C1(c2ccc(C(F)(F)F)cc2)CCC1 1772715004 PDTMALVKRKATBJ-CQSZACIVSA-N 285.353 4.501 0 40 CJAB Nc1ccc(CSc2ccc(Cl)cc2)cc1Cl 1574970 HZPDWGFHJWVPQZ-UHFFFAOYSA-N 284.211 4.868 0 40 CJAB Cc1nc(-c2ccccc2)c2c(C)[nH]c(-c3ccccc3)c2n1 1859194 DKXOFAXYUKRERR-UHFFFAOYSA-N 299.377 4.909 0 40 CJAB O=C(Cc1cccc(Cl)c1)Nc1cccc2ccccc12 3102851 XGXMHEDHKUPDFB-UHFFFAOYSA-N 295.769 4.674 0 40 CJAB CCC(CC)NC(=O)c1oc2c(ccc3ccccc32)c1C 3452058 QJBNGANDIWMJBT-UHFFFAOYSA-N 295.382 4.813 0 40 CJAB S=C1Nc2ccccc2Sc2ccc(Cl)cc21 5126661 NHNYREKBGAZJQZ-UHFFFAOYSA-N 277.801 4.592 0 40 CJAB O=C(CCc1ccc(Cl)cc1)Nc1ccc(Cl)cc1 12460336 MYTPJBSNFDJHEU-UHFFFAOYSA-N 294.181 4.565 0 40 CJAB Nc1ccccc1Oc1ccccc1-c1ccccc1 14629136 SDXVLJIIPGSHLW-UHFFFAOYSA-N 261.324 4.728 0 40 CJAB Cc1cc2nc(-c3ccc(C)c(Cl)c3)[nH]c2cc1C 70461588 UZHQPASUKFBQFS-UHFFFAOYSA-N 270.763 4.809 0 40 CJAB C[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)Nc1ccc(Cl)cc1 72289035 GPWDZLJHFKEGPH-XUJVJEKNSA-N 292.810 4.525 0 40 CJAB CCCC[C@@H](CC)C(=O)c1ccccc1OC(F)(F)F 165248581 VFAOFQMVIZCQAI-LLVKDONJSA-N 288.309 4.984 0 40 CJAB C[C@H](OC(=O)Nc1cccc(Cl)c1)c1ccccc1 1600632 SKQMIGHKCFVTRZ-NSHDSACASA-N 275.735 4.650 0 40 CJAB CO[C@@H]1c2ccccc2C(C)(C)c2nc3ccccc3cc21 2043550 LCQUISXUDXRHCA-GOSISDBHSA-N 289.378 4.610 0 40 CJAB COc1ccc(CNc2ccc(Cl)cc2)cc1Cl 8161531 LEXMWNQNSGSHJO-UHFFFAOYSA-N 282.170 4.614 0 40 CJAB Cc1cccc(NC(=O)c2cc(Cl)cc(Cl)c2)c1 9253115 RZMJQOTVBIXWKB-UHFFFAOYSA-N 280.154 4.554 0 40 CJAB Cc1cccc(C)c1NC(=S)Nc1ccc(Cl)cc1 13788810 FBMKUAHLQAUGJE-UHFFFAOYSA-N 290.819 4.766 0 40 CJAB Cc1ccc(S[C@H](C)C(=O)Nc2cc(C)ccc2C)cc1 21601515 PGHIIUYGLZPAHT-OAHLLOKOSA-N 299.439 4.731 0 40 CJAB Cc1ccc(O[C@H](C)c2nc3cc(C)c(C)cc3[nH]2)cc1C 21658845 VTWBRXOLXZNBAP-OAHLLOKOSA-N 294.398 4.937 0 40 CJAB Cc1nnc([C@@H](C)Nc2cccc(-c3sccc3C)c2)o1 79030554 UGLIYLUSQBBTQD-LLVKDONJSA-N 299.399 4.588 0 40 CJAB CCc1ccccc1C(=O)c1cc(Cl)ccc1Cl 89064246 PBNFTBLVGMHDTQ-UHFFFAOYSA-N 279.166 4.787 0 40 CJAB Cc1ccc([C@@H]2CCCN2Cc2ncoc2C(C)C)s1 92797052 CFSYFPCABKXPSL-AWEZNQCLSA-N 290.432 4.505 0 40 CJAB O=[N+]([O-])/C=C\c1ccc(-c2ccc(Cl)cc2Cl)o1 208527882 MFVOZHZUEAKVBU-WAYWQWQTSA-N 284.098 4.501 0 40 CJAB CCCC[C@@H](CC)C(=O)c1cc(F)c(F)cc1F 232995505 ZOXNRKRJMYXUGN-SECBINFHSA-N 258.283 4.503 0 40 CJAB C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)CCC[C@H]12 299872314 VMNRNUNYBVFVQI-GXNCQQCYSA-N 274.448 4.988 0 40 CJAB CC(C)(Cl)C(=O)Oc1ccc(C(C)(C)C)cc1Cl 1684814 LIJRLSPXDUFPHC-UHFFFAOYSA-N 289.202 4.560 0 40 CJAB Cc1c(N)cccc1-c1nc2cc(Cl)cc(Cl)c2o1 5587262 FSOIUXLTALXAIH-UHFFFAOYSA-N 293.153 4.692 0 40 CJAB CCCCCNCc1ccc(-c2ccc(Cl)cc2)o1 7261323 BLHRGIZGGHCZOK-UHFFFAOYSA-N 277.795 4.880 0 40 CJAB N[C@@H](c1ccccc1)c1ccc(SC2CCCCC2)nc1 72225729 SWGJAJVIIBBPMK-SFHVURJKSA-N 298.455 4.555 0 40 CJAB CC[C@@H](C)c1ccc(NC(=O)[C@@H]2C[C@H]3CC[C@H]2C3)cc1 102838393 PKBMSDDZEBWROC-RPCCPQHDSA-N 271.404 4.575 0 40 CJAB CCNc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1 216939002 DJPYBPPCJOXMJT-UHFFFAOYSA-N 299.757 4.545 0 40 CJAB Cc1ccc(C)c(NC(=S)NC2(C(C)C)CCCC2)c1 225842260 LWKPDBSWBSLCBU-UHFFFAOYSA-N 290.476 4.559 0 40 CJAB CC1=CC[C@H]([C@@H]2OC[C@@H]3[C@@H](C)C=C(C)[C@H]2[C@@H]3C)CC1 252695158 VTXVEGAHFHYVAS-ZIVXASGVSA-N 260.421 4.596 0 40 CJAB biogenic O=C(CCC(=O)c1cccc2ccccc12)c1cccs1 409052652 LKUSNXQNVNGCAU-UHFFFAOYSA-N 294.375 4.747 0 40 CJAB Fc1ccccc1CNc1ccc(Cl)c(Cl)c1 360490 ZLTRTUPFZYDHAG-UHFFFAOYSA-N 270.134 4.745 0 40 CJAB O=C(Nc1ccc2c(c1)-c1ccccc1C2)c1ccsc1 7285540 RPKUWRGYXHESNI-UHFFFAOYSA-N 291.375 4.572 0 40 CJAB Nc1cc(C(F)(F)F)ccc1Oc1ccc2c(c1)CCC2 14629529 DNGWWKBYBDCUHJ-UHFFFAOYSA-N 293.288 4.569 0 40 CJAB CCc1ccc(O[C@@H](C)c2nc3c(C)cccc3[nH]2)cc1 16903922 HSWHFGGCMSMEQR-ZDUSSCGKSA-N 280.371 4.574 0 40 CJAB COc1cc(C)c(C(=O)C[C@H](C)CC(C)(C)C)cc1C 229506218 UQQFQDAJIGOREN-LBPRGKRZSA-N 276.420 4.957 0 40 CJAB Cc1c(C(C)(C)C)cc(C(C)(C)C)c(O)c1Cl 1661501 CIAHODRPDSCRPQ-UHFFFAOYSA-N 254.801 4.949 0 40 CJAB CCCCCC[C@@H](SCC)C(=O)c1cc(C)ccc1O 5418376 PFSORNFWJLJXQY-MRXNPFEDSA-N 294.460 4.975 0 40 CJAB CCCOc1ccc(CNc2ccccc2Cl)cc1 6204609 JRCVLJVDQKAFHT-UHFFFAOYSA-N 275.779 4.741 0 40 CJAB Cc1cc(F)ccc1NC(=O)c1ccc(C(C)C)cc1 7750965 CDHTZTIDZRHZFP-UHFFFAOYSA-N 271.335 4.510 0 40 CJAB Fc1ccccc1NC(=S)Nc1cccc2ccccc12 13787011 FBTSESMPWZPZRN-UHFFFAOYSA-N 296.370 4.788 0 40 CJAB CC(C)c1ccc(NC(=O)c2ccc(Cl)cc2F)cc1 15424826 HNNSQFXYSAHHEE-UHFFFAOYSA-N 291.753 4.855 0 40 CJAB CCCCCCNC(=O)O[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C 35193800 OLZHTZBRGAQXKS-CPUCHLNUSA-N 281.440 4.508 0 40 CJAB CSc1ccccc1-c1ccc(Br)cc1 95728135 ICPFDIWFCKGTRA-UHFFFAOYSA-N 279.202 4.838 0 40 CJAB O[C@@H](c1cccc(Cl)c1)c1ccc2c3c(cccc13)CC2 158874597 RRDOLZVFJSYPQM-IBGZPJMESA-N 294.781 4.674 0 40 CJAB CCCC[C@H](CC)C(=O)c1ccc(F)cc1Cl 575360987 YQTPAYPKYPKALV-JTQLQIEISA-N 256.748 4.878 0 40 CJAB CCCSc1nc(-c2ccccc2)nc2c1CCCC2 4268535 GWXZSTQIIDCLAA-UHFFFAOYSA-N 284.428 4.525 0 40 CJAB Clc1ccc(NC2=Nc3ccccc3CS2)cc1 4570488 SWFHRQOZHZAPMQ-UHFFFAOYSA-N 274.776 4.686 0 40 CJAB S=c1[nH]c(C2C3CC4CC(C3)CC2C4)nc2ccccc12 5757270 GDFTYJJLASGPNP-UHFFFAOYSA-N 296.439 4.832 0 40 CJAB O=C(Cc1ccccc1Cl)Nc1ccc2ccccc2c1 6152839 HWPQGPVACYMUIN-UHFFFAOYSA-N 295.769 4.674 0 40 CJAB Cc1ccc(F)cc1NC(=S)Nc1ccccc1Cl 13840363 RYEWLMOXBNUODA-UHFFFAOYSA-N 294.782 4.596 0 40 CJAB Cc1sc(-c2ccc(O)cc2)nc1-c1ccc(F)cc1 14241615 VRWRJSPWXSUCSV-UHFFFAOYSA-N 285.343 4.630 0 40 CJAB CCC(C)(C)c1ccc(Oc2ccc(F)cc2N)cc1 14629949 CJMJLTHLPVYVKJ-UHFFFAOYSA-N 273.351 4.888 0 40 CJAB CCC[C@@H](C(=O)Nc1cc(C)ccc1F)c1ccccc1 20859127 HSBIRBMDRRBCJZ-OAHLLOKOSA-N 285.362 4.657 0 40 CJAB CCCCN(CCCC)Cc1cccc(Br)c1 33948707 NHOBJTIREIHBHI-UHFFFAOYSA-N 298.268 4.851 0 40 CJAB Cc1ccc(F)cc1NC(=S)Nc1c(C)cccc1C 47806830 IYGXVLPRMQSVLA-UHFFFAOYSA-N 288.391 4.560 0 40 CJAB O=C(CCc1ccccc1)c1ccc2ccccc2c1 54439869 YHUVQRDKIVGQFC-UHFFFAOYSA-N 260.336 4.655 0 40 CJAB Cc1cc(Cl)ccc1C(=O)c1cccc(F)c1Cl 95916457 PYCOKGWLCZQORM-UHFFFAOYSA-N 283.129 4.672 0 40 CJAB Cc1ccc(Cl)c(O[P@](C)(=O)Nc2ccccc2)c1 101377506 AZCGSMBHATZAFY-IBGZPJMESA-N 295.706 4.962 0 40 CJAB C[C@]12CCCC[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)CC(=O)C[C@H]12 245240898 UYNXNPZDSGEDON-UNFYMZTQSA-N 274.448 4.988 0 40 CJAB CC(C)(C)[C@H]1SC(=O)C[C@@H]1C1=C[C@H](C(C)(C)C)SC1 4099304 PIYNOZQOWXPLOV-BZPMIXESSA-N 298.517 4.769 0 40 CJAB CNc1nc(-c2ccccc2)c(-c2ccccc2)s1 7786796 GAAGQBXBMOGSPR-UHFFFAOYSA-N 266.369 4.519 0 40 CJAB c1ccc2oc(CSc3nc4ccccc4s3)nc2c1 8328959 CLNVTKRKSVDBIS-UHFFFAOYSA-N 298.392 4.730 0 40 CJAB Cc1cc(C)c2oc(-c3ccccc3Cl)nc2c1 22346668 MOJOAPAFHDWALE-UHFFFAOYSA-N 257.720 4.765 0 40 CJAB Cc1ccc(C(=O)CCN2CCCCCC2)c2ccccc12 36182925 LGMMGLAKARBXAN-UHFFFAOYSA-N 295.426 4.597 0 40 CJAB Clc1cc(Cl)c2c(Cl)c(Cl)cnc2c1 41702461 ZGTUCDDMFBICSU-UHFFFAOYSA-N 266.942 4.848 0 40 CJAB CSc1ccc(C(=O)c2cc(Cl)cc(Cl)c2)cc1 43210236 OLXGTULXWXLSLE-UHFFFAOYSA-N 297.206 4.946 0 40 CJAB CC[C@H](N[C@@H](C)c1cc(C)sc1C)c1ccncc1 95423130 KSNCHDGPNYVCMJ-LRDDRELGSA-N 274.433 4.562 0 40 CJAB CC[C@@H](C(=O)c1ccc(N(CC)CC)cc1)c1ccccc1 575358027 CDOWHIVIFYOCIZ-LJQANCHMSA-N 295.426 4.909 0 40 CJAB O=C(Cc1cccs1)c1cc(Cl)cc(F)c1Cl 575360925 SHCNOTVQDXXPMW-UHFFFAOYSA-N 289.158 4.619 0 40 CJAB Cc1ccc(NCn2c(=S)sc3ccccc32)cc1 1581776 JSJCWHMHVUTJQZ-UHFFFAOYSA-N 286.425 4.810 0 40 CJAB Clc1ccc(-c2nc(Cl)nc3ccccc23)cc1 2025997 JCFXNEJIVDMGCA-UHFFFAOYSA-N 275.138 4.604 0 40 CJAB CCCCCCc1ccc(C(=O)CCCCC(=O)O)cc1 2579964 HBVPJPCDSQNIBL-UHFFFAOYSA-N 290.403 4.637 0 40 CJAB O=C(Nc1ccccc1)c1ccc(-c2ccc(F)cc2)s1 5684034 JBCZJCGNKHOPRG-UHFFFAOYSA-N 297.354 4.807 0 40 CJAB O=C(NC1CCCCCCC1)c1ccc(C(F)(F)F)cc1 6889042 NQPRZGWJEWJYDV-UHFFFAOYSA-N 299.336 4.548 0 40 CJAB CCCC(CCC)C(=O)Nc1c(C)cccc1CC 8714209 FZHYRSGCZJETPT-UHFFFAOYSA-N 261.409 4.712 0 40 CJAB C[C@@H](NCc1cccc(F)c1)c1ccc2ccccc2c1 20305556 HQSQSWMNDFSVKL-CQSZACIVSA-N 279.358 4.830 0 40 CJAB CCCCNc1ccc([C@@H]2CCCCN2CCCC)cn1 72213682 TZGDOTTUTQFUCQ-KRWDZBQOSA-N 289.467 4.621 0 40 CJAB CC(C)(C)CC(=O)N[C@@H](c1cccs1)C1CCCC1 84169561 KHTCWMBVKOCIJS-OAHLLOKOSA-N 279.449 4.532 0 40 CJAB CSc1ccc(C(=O)c2ccc(Cl)cc2C)cc1 95916451 NOYFANXCMNYEGW-UHFFFAOYSA-N 276.788 4.601 0 40 CJAB C[C@@]1(Cl)C(=O)C[C@@H](c2ccccc2)[C@@H]1c1ccccc1 58630 QRBQQPHYLRNNPH-RYQLBKOJSA-N 284.786 4.524 0 40 CJAB Cc1ccc2c(c1)/C(=C/c1ccccc1)c1cccnc1-2 970361 KPRDJPMEFCHAKS-CPNJWEJPSA-N 269.347 4.959 0 40 CJAB biogenic CCCCN(CCCC)C(=N)c1c(C)cc(C)cc1C 1555481 YWANEAFJMTZDDU-UHFFFAOYSA-N 274.452 4.839 0 40 CJAB CC(C)C(=O)Nc1ccc(Sc2ccc(F)cc2)cc1 3110937 XNWPAGGFQVQFSC-UHFFFAOYSA-N 289.375 4.571 0 40 CJAB O=C(Cc1ccc(Cl)cc1)Nc1ccc2ccccc2c1 3549173 VLYWNHYWEMUODP-UHFFFAOYSA-N 295.769 4.674 0 40 CJAB c1ccc2[nH]c(C34CC5CC(CC(C5)C3)C4)cc2c1 4185950 DBJPZADKGMQNDV-UHFFFAOYSA-N 251.373 4.636 0 40 CJAB Cc1ccc(/C=C/c2nnc(-c3ccc(C)cc3)o2)cc1 4657184 GGTZYUBYLVSZEV-FMIVXFBMSA-N 276.339 4.524 0 40 CJAB CCCCCCNCc1ccc(-c2ccccc2F)o1 7261063 QUGFRRGPMNYBLH-UHFFFAOYSA-N 275.367 4.756 0 40 CJAB CC[C@H](C)c1ccccc1NC(=O)Cc1cccc(C)c1 8382880 QXIWFKWPKQQMIN-HNNXBMFYSA-N 281.399 4.690 0 40 CJAB C[C@H](Nc1ccccc1)c1nnc(-c2cccc(Cl)c2)o1 9835057 ORLHHGJXWYTCAH-NSHDSACASA-N 299.761 4.563 0 40 CJAB Cc1ccc(Cl)c(Oc2c(N)cccc2Cl)c1 14629236 KPCUSJHDICUJMN-UHFFFAOYSA-N 268.143 4.676 0 40 CJAB CC[C@H](C(=O)c1ccc(OC)cc1Cl)c1ccccc1 36767344 HKUWJGVTZPGMOG-AWEZNQCLSA-N 288.774 4.725 0 40 CJAB CCCC/C=C\[C@](F)(Cl)C(F)(F)Br 71613991 HBFAGZRUEZHODB-KXTMECRCSA-N 279.527 4.625 0 40 CJAB CC(C)(C)Oc1ccc(C(=O)c2ccccc2Cl)cc1 95916066 SCHRYFGEEGOKLC-UHFFFAOYSA-N 288.774 4.748 0 40 CJAB CC[C@H](C)N1c2cc(C)c(C=O)cc2[C@H](C)CC1(C)C 260625057 YOMHZWQMXBWMSH-KGLIPLIRSA-N 273.420 4.698 0 40 CJAB CC(C)(C)C(=O)c1ccc(SC(F)(F)F)cc1 575243216 YTSSPOAEVLCUNS-UHFFFAOYSA-N 262.296 4.527 0 40 CJAB Nc1c(Cl)cc2oc(-c3cccc(F)c3)nc2c1Cl 570172 HXWPGPUKCFHPNO-UHFFFAOYSA-N 297.116 4.523 0 40 CJAB CCCCC(=O)O[C@@H](C)COc1ccccc1[C@@H](C)CC 1584016 XJRUMOMMBHNSMK-GJZGRUSLSA-N 292.419 4.701 0 40 CJAB Cc1cc(OCCCCCN2CCCCC2)ccc1Cl 2183535 INNBQWNKHVPLSB-UHFFFAOYSA-N 295.854 4.683 0 40 CJAB O=C(CCNc1ccccc1)c1ccc(Cl)c(Cl)c1 3157998 PRIJOQSKVUKMQD-UHFFFAOYSA-N 294.181 4.678 0 40 CJAB COc1ccc2nc(Nc3cccc(Cl)c3)sc2c1 4137746 BVWISFXMUOKOIB-UHFFFAOYSA-N 290.775 4.702 0 40 CJAB CCc1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 4672198 LAXJACRAILSLJK-UHFFFAOYSA-N 293.454 4.704 0 40 CJAB C[C@H](CC(=O)Nc1ccc(Cl)cc1F)c1ccccc1 5688043 KFVGOSVYSGPXJE-LLVKDONJSA-N 291.753 4.611 0 40 CJAB CC(C)[C@H](NC(=O)c1ccc(Cl)s1)c1cccs1 7078439 NLXMKWQRAFFKDA-LBPRGKRZSA-N 299.848 4.590 0 40 CJAB C[C@H](NC/C=C/c1ccccc1)C12CC3CC(CC(C3)C1)C2 8497263 NLENXLJKYMOSAV-JBOBOZARSA-N 295.470 4.894 0 40 CJAB C[C@H]1CCCCN1C(=O)c1cccc2c(Cl)cccc12 41127267 ZQAGFMVTWUADKM-LBPRGKRZSA-N 287.790 4.508 0 40 CJAB Cc1cc2c(c3c1C(=O)CC3)C(C)(C)C(C)(C)C2(C)C 1868462 YGKMYRBYFNHITG-UHFFFAOYSA-N 270.416 4.719 0 40 CJAB CC1(O)C[C@@H](c2ccccc2)S[C@H](c2ccccc2)C1 3207069 VOCUSAFMXZVDOP-IRXDYDNUSA-N 284.424 4.747 0 40 CJAB CC(C)c1ccc(CCC(=O)Nc2ccccc2F)cc1 10332563 VGXNCXUCIGZJRU-UHFFFAOYSA-N 285.362 4.520 0 40 CJAB CC1(C)OC(=O)Nc2ccc(-c3cccc(Cl)c3)cc21 13491403 VMPIROWONHUKCP-UHFFFAOYSA-N 287.746 4.804 0 40 CJAB CCCc1cc(-c2nc(-c3cccs3)cs2)ccn1 18191469 OHCBMYMUPIIOHV-UHFFFAOYSA-N 286.425 4.886 0 40 CJAB CCN(CC)CCCOc1cccc(Oc2ccccc2)c1 23115456 LEHAWAMKSINTHD-UHFFFAOYSA-N 299.414 4.590 0 40 CJAB c1ccc(Nc2nc(CSc3ccccn3)cs2)cc1 40024280 MTIWTHPXYZOLHO-UHFFFAOYSA-N 299.424 4.574 0 40 CJAB Fc1ccc(SCc2ccccc2Br)cc1 70130541 GMRGOPATAKPGEA-UHFFFAOYSA-N 297.192 4.881 0 40 CJAB C[C@@H](NCc1ccc(C2CC2)cc1)c1ccccc1F 94519127 QWBLKIQEJWUYEI-CYBMUJFWSA-N 269.363 4.554 0 40 CJAB Cc1cccc([C@H](O)c2c(C)ccc3ccccc23)c1 160981492 CNWGYWQQMSPBCZ-IBGZPJMESA-N 262.352 4.538 0 40 CJAB Oc1ccccc1[C@H]1O[C@H]2CCCC[C@H]2C2=CCCC[C@H]21 519401 OHGDLAIDNZPIJH-QXGSTGNESA-N 284.399 4.749 0 40 CJAB CC(C)c1ccc(C(=O)Nc2cccc(Cl)c2)cc1 1284142 BTVRQLDYZJCBDG-UHFFFAOYSA-N 273.763 4.716 0 40 CJAB CC[C@@H](NC(=O)Nc1ccccc1)c1ccc(C)c(C)c1 20536542 BJMWOAMMPCTRRM-QGZVFWFLSA-N 282.387 4.576 0 40 CJAB Nc1cc(N2CCC[C@H]3CCCC=C32)cc(C(F)(F)F)c1 199766259 QRXUDQZWXNTJQO-LLVKDONJSA-N 296.336 4.572 0 40 CJAB CC(C)(C)C(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F 575242938 NFYWIBXFDMUMCP-UHFFFAOYSA-N 298.226 4.953 0 40 CJAB COc1ccc(/C=C2/c3cc(C)ccc3-c3ncccc32)cc1 970359 AGDOMUAOXGDHJL-DEDYPNTBSA-N 299.373 4.968 0 40 CJAB biogenic,in-vitro CC(=O)Nc1cc2ccccc2nc1-c1ccc(Cl)cc1 1843092 MASYMQOLWBCLTA-UHFFFAOYSA-N 296.757 4.514 0 40 CJAB Cc1ccccc1NC(=O)c1cc(Cl)cc(Cl)c1 3481556 GYNVYCKIBIRBHB-UHFFFAOYSA-N 280.154 4.554 0 40 CJAB Nc1cccc(-c2nc(-c3ccc(Cl)cc3)cs2)c1 4245322 IXBZVEDHEIFAER-UHFFFAOYSA-N 286.787 4.713 0 40 CJAB CCC[C@H]1O[C@@H](c2ccc(Cl)cc2)OC[C@@H]1CC 4410873 GLRCLHQXANUGSJ-GLQYFDAESA-N 268.784 4.580 0 40 CJAB COc1ccc(/C=C(/c2ccccc2)c2ccccn2)cc1 4706935 MWVWNPLGTPKVFV-CYVLTUHYSA-N 287.362 4.679 0 40 CJAB O=C(c1ccccc1)[C@H]1CC1(c1ccccc1)c1ccccc1 5031299 GYTPBSLINYNTSG-HXUWFJFHSA-N 298.385 4.876 0 40 CJAB CCCCCC(=O)Nc1nc2cc(Cl)c(C)cc2s1 5845347 PWZMNUPIFGPLMG-UHFFFAOYSA-N 296.823 4.777 0 40 CJAB CC(C)c1ccc(CNCCc2c[nH]c3ccccc23)cc1 7009351 BFYFOJOEDBXSFC-UHFFFAOYSA-N 292.426 4.624 0 40 CJAB CCc1ccc(NC(=O)Nc2cc(Cl)ccc2C)cc1 8086619 PVMUIUXYNQOLRC-UHFFFAOYSA-N 288.778 4.855 0 40 CJAB CC[C@H](C)c1ccccc1NC(=O)NC1CCCCC1 16611271 PHOJZBPKDHBGCL-ZDUSSCGKSA-N 274.408 4.654 0 40 CJAB Fc1ccccc1OCc1csc(-c2ccsc2)n1 40051840 ONMBINMJBIZHDV-UHFFFAOYSA-N 291.372 4.590 0 40 CJAB CC(C)P(C(C)C)[C@H]1C(N(C)C)=Cc2ccccc21 43220923 AXHDIGXWRNPNMO-QGZVFWFLSA-N 275.376 4.943 0 40 CJAB Cc1cc(C)c(-n2cc(C)c3c(Cl)nc(C)nc32)c(C)c1 82049713 CGLDYVRQHDEHPG-UHFFFAOYSA-N 299.805 4.616 0 40 CJAB O=C(Oc1ccc2ccccc2c1)[C@@H]1C[C@@H]1c1ccccc1 1021209 MMVXWBSBJVZZLD-RTBURBONSA-N 288.346 4.549 0 40 CJAB Cc1ccc(Oc2ncc(-c3ccc(Cl)cc3)cn2)cc1 4050363 MAVKYVLMUUKCSL-UHFFFAOYSA-N 296.757 4.898 0 40 CJAB aggregator CCCCC[C@H](C)NC(=O)c1cc2cc(Cl)ccc2[nH]1 4681279 SFJZMVKAMYSJOB-NSHDSACASA-N 292.810 4.520 0 40 CJAB C=Cn1c([C@@H](C)n2ccc3c2CCCC3)cc2c1CCCC2 5675115 BKXCZDJUKVIIGO-OAHLLOKOSA-N 294.442 4.757 0 40 CJAB C[C@H](c1cccc(-c2ccc3ncccc3c2)c1)N(C)C 65370363 MQDIAUWQUSOLEL-CQSZACIVSA-N 276.383 4.524 0 40 CJAB Cc1cc(F)ccc1C(=O)c1ccc(Cl)c(Cl)c1 89064291 KENUDGJNMWPWRY-UHFFFAOYSA-N 283.129 4.672 0 40 CJAB CC(C)c1ccc(OC(=O)c2cccc(Cl)c2)cc1 129662 MIEAXDYYVFWBLV-UHFFFAOYSA-N 274.747 4.683 0 40 CJAB CN(c1ccc(Cl)cc1)c1sccc1-n1cccc1 338459 ZGXUACZUQDOGKQ-UHFFFAOYSA-N 288.803 4.960 0 40 CJAB CN(C)CC[C@H]1Sc2ccccc2Oc2ccccc21 347769 UAFVYCBWJBEHFW-MRXNPFEDSA-N 285.412 4.577 0 40 CJAB CCOc1ccc(-c2csc(Nc3ccccc3)n2)cc1 4746235 ICZQCEVXPWVYSG-UHFFFAOYSA-N 296.395 4.952 0 40 CJAB CCSc1ccccc1-c1nc(-c2ccccc2)no1 7684480 ZLBXMMZFIMPQJO-UHFFFAOYSA-N 282.368 4.516 0 40 CJAB CC[C@H](C)[C@H](C(=O)Nc1ccccc1F)c1ccccc1 12789804 NDEQOQFWZNEWLJ-GUYCJALGSA-N 285.362 4.594 0 40 CJAB CCCCc1ccc(C(=O)c2c(F)cccc2F)cc1 37355118 NFCMKIGGJFMVKA-UHFFFAOYSA-N 274.310 4.538 0 40 CJAB Cc1cc2nc(C)n(Cc3cccc(Cl)c3)c2cc1C 39917895 SYUXIHSUATXJAI-UHFFFAOYSA-N 284.790 4.663 0 40 CJAB Cc1cc2nc(-c3ccc(C(C)C)cc3)[nH]c2cc1C 70461513 RYJHITAMWDNHFM-UHFFFAOYSA-N 264.372 4.970 0 40 CJAB CC(C)(C)Sc1ccc(Oc2ccccc2)nc1 72225190 USUFTHCUTLMOCE-UHFFFAOYSA-N 259.374 4.765 0 40 CJAB CCCCCN(C(=O)Nc1ccccc1)[C@H](C)CCC 72289022 RSTQPZROBNVKKO-OAHLLOKOSA-N 276.424 4.899 0 40 CJAB CC1(C)[C@@]2(c3ccccc3)[C@H]3CC[C@@H]3[C@]12c1ccccc1 101190933 ORLWPLKEHIVOFI-FMWKFLBASA-N 274.407 4.942 0 40 CJAB CC(C)(C)C(=O)Nc1ccc(CSc2ccccc2)cc1 225240860 SYCQGOYJDVKUBZ-UHFFFAOYSA-N 299.439 4.964 0 40 CJAB c1ccc(NCCSc2nc3ccccc3s2)cc1 1707722 BOQLVKIEUFJUMR-UHFFFAOYSA-N 286.425 4.501 0 40 CJAB in-vitro CC(C)(C)c1cnc2c(C(C)(C)C)cc(C(C)(C)C)nc2n1 2023773 RZBJLYVIFAEULF-UHFFFAOYSA-N 299.462 4.917 0 40 CJAB CC(C)C(=O)C[C@H](Sc1ccc(N)cc1)c1ccccc1 3593383 CXUNDOUUUDLPOV-SFHVURJKSA-N 299.439 4.717 0 40 CJAB Cc1cccc(N[C@@H](C)c2nnc(-c3cccs3)o2)c1C 8746840 AIVUOGWXJBXVLY-LBPRGKRZSA-N 299.399 4.588 0 40 CJAB CCCCCC/C(=C\C(=O)OC(C)(C)C)C(F)(F)F 13407444 CRQONUXPSXTGKO-ZHACJKMWSA-N 280.330 4.787 0 40 CJAB CC[C@H](C)c1ccccc1NC(=O)c1c(F)cccc1F 15964899 LHNKKMXWWYATDP-NSHDSACASA-N 289.325 4.731 0 40 CJAB CC[C@H](C(=O)c1ccc(C)cc1C)c1ccccc1 36940985 BXRFTWSNWDUJKE-INIZCTEOSA-N 252.357 4.680 0 40 CJAB CC(C)(C)c1cc(C(C)(C)C)c(N)c(C(C)(C)C)c1N 59432066 BJBCYTYVJATONH-UHFFFAOYSA-N 276.468 4.744 0 40 CJAB Cc1cccc(-c2c(F)cc(F)cc2Br)c1 90411223 KMEYBBKNCOXFQN-UHFFFAOYSA-N 283.115 4.703 0 40 CJAB CC12N=NC(C)([C@H]3c4ccccc4[C@@H]31)[C@H]1c3ccccc3[C@@H]12 101036383 CRIQNJGNFFEAIU-ZLHCHQMRSA-N 286.378 4.745 0 40 CJAB Cc1ccccc1[C@@H](O)c1c(C)ccc2ccccc12 160992231 NRTAWCXZLWZAHY-LJQANCHMSA-N 262.352 4.538 0 40 CJAB CC[C@H](NC(=S)Nc1ccc(C)cc1)c1ccccc1C 225755719 DRSJWGQTVJMEGF-KRWDZBQOSA-N 298.455 4.741 0 40 CJAB Cc1ccccc1NC(=O)c1cc(Cl)ccc1Cl 577911 JVOAISIPIWLDQG-UHFFFAOYSA-N 280.154 4.554 0 40 CJAB CCCCN(CCCC)C(=N)c1ccc(Cl)cc1 1583656 PKPNNFLLPTYWNC-UHFFFAOYSA-N 266.816 4.568 0 40 CJAB CCCCCC(=O)OC/C=C(/C)CCC=C(C)C 2030906 ARVSCQUZFFSNKF-QINSGFPZSA-N 252.398 4.803 0 40 CJAB endogenous,in-man Cc1ccc(C(=O)c2ccc(C(C)(C)C)cc2)cc1 2378498 KVAHPWDGEWTSGE-UHFFFAOYSA-N 252.357 4.524 0 40 CJAB O=C(CCc1cccc(Br)c1)C1CCCCC1 2516743 DDJHFBUBGIOJMG-UHFFFAOYSA-N 295.220 4.531 0 40 CJAB CC1=CC(=O)N(c2ccc(C)cc2)[C@H]1c1ccc(Cl)cc1 2700218 PMOHVTPAEJULIP-GOSISDBHSA-N 297.785 4.683 0 40 CJAB Cc1ccc(-c2cc(Nc3ccccc3C)nc(C)n2)cc1 15859125 CYCRRTQQXLHGQP-UHFFFAOYSA-N 289.382 4.812 0 40 CJAB Cc1ccc(Cl)cc1NC(=O)N(CCC(C)C)C1CC1 58065308 RUGWCGBLUPABEN-UHFFFAOYSA-N 294.826 4.691 0 40 CJAB CC(C)c1cccc(NC(=S)Nc2cccc(F)c2)c1 71760723 NVQKDDOHVXJTLL-UHFFFAOYSA-N 288.391 4.758 0 40 CJAB Fc1ccccc1-c1nc2ccc(Cl)cc2s1 73638935 VVUNTSMZASDMBV-UHFFFAOYSA-N 263.724 4.756 0 40 CJAB O=C(c1ccc2c(c1)oc1ccccc12)c1ccccc1F 226296504 ZFCLEFPTQKBAEC-UHFFFAOYSA-N 290.293 4.956 0 40 CJAB Cc1c(C)c(C)c(C(=O)C(F)(F)C(F)(F)F)c(C)c1C 235744247 IRCHPZQJVVGIGO-UHFFFAOYSA-N 294.263 4.609 0 40 CJAB O=C(CCCCl)c1cc(C(F)(F)F)ccc1Cl 382642709 QILNEXWWIRRXGB-UHFFFAOYSA-N 285.092 4.561 0 40 CJAB CC(C)C(=O)c1cn(Cc2ccccc2F)c2ccccc12 560866 NYTZRBYKGZMYSW-UHFFFAOYSA-N 295.357 4.667 0 40 CJAB CCCn1c(-c2cccnc2Cl)nc2cc(C)c(C)cc21 1397536 GLDQVERFGFNPDY-UHFFFAOYSA-N 299.805 4.779 0 40 CJAB Cc1ccccc1CCC(=O)c1ccc(F)cc1Cl 2516394 KEQMXUAXGWCNTN-UHFFFAOYSA-N 276.738 4.603 0 40 CJAB CSc1sc(C)cc1C1=NO[C@@H](c2ccccc2)C1 4744758 MNHDFAZCNVQPQD-CQSZACIVSA-N 289.425 4.644 0 40 CJAB O=C(Nc1ccccc1Oc1ccccc1)[C@H]1CC=CCC1 12871326 WECIPLRWJZYBGB-HNNXBMFYSA-N 293.366 4.774 0 40 CJAB CC1(C)[C@H](O)CC[C@@]2(C)[C@@H]3CC[C@]4(C)C=C[C@@]3(CC[C@@H]12)C4 13425027 XGDSLUTYSLVPEK-VBQNUUEISA-N 288.475 4.946 0 40 CJAB COc1ccc(-c2c[nH]c(=S)n2-c2cccc(C)c2)cc1 26423311 JMKBOVVAGGBSQV-UHFFFAOYSA-N 296.395 4.519 0 40 CJAB CCCCCc1nn2cc(-c3ccc(C)c(C)c3)nc2s1 28540039 OAKRQBCQFHOOSD-UHFFFAOYSA-N 299.443 4.807 0 40 CJAB CCCCC/C=C/C=C/[C@@H](O)CCCCCCCC(=O)O 31155577 NPDSHTNEKLQQIJ-RUDINFOGSA-N 296.451 4.855 0 40 CJAB endogenous,in-man O[C@@H](c1ccc(Oc2ccccc2)cc1)c1ccsc1 40245255 LTAKVJFUEFJFTH-KRWDZBQOSA-N 282.364 4.622 0 40 CJAB Fc1cccc(SCc2ccc(Br)cc2)c1 89064026 JUGJUHDRGQORIW-UHFFFAOYSA-N 297.192 4.881 0 40 CJAB CCCC(CCC)C(=O)c1cc(F)c(F)cc1F 232930842 HGCBHZOHWBBRFS-UHFFFAOYSA-N 258.283 4.503 0 40 CJAB CC(C)(c1ccc(O)c(Cl)c1)c1ccc(O)c(Cl)c1 1769015 XBQRPFBBTWXIFI-UHFFFAOYSA-N 297.181 4.731 0 40 CJAB in-vitro CCc1ccccc1NC(=S)Nc1ccccc1CC 5140338 WYMLGVPROUZGCI-UHFFFAOYSA-N 284.428 4.620 0 40 CJAB CC(C)c1ccc(CNC2C3CC4CC(C3)CC2C4)cc1 7009324 XGBGAGOGKUEBCK-UHFFFAOYSA-N 283.459 4.724 0 40 CJAB Clc1cccc2c(-c3nc4ncccc4o3)cccc12 13161588 KTXRKZIFFBANCZ-UHFFFAOYSA-N 280.714 4.696 0 40 CJAB Cc1cc(C)cc(N[C@@H](C)c2nnc(-c3ccccc3)o2)c1 15470729 KOAGKKADRSLHGE-AWEZNQCLSA-N 293.370 4.527 0 40 CJAB FC(F)(F)c1cc(C2CC2)nc2ccc(Cl)cc12 34606427 CXGFIHCGWHSIQO-UHFFFAOYSA-N 271.669 4.784 0 40 CJAB in-vitro Cc1ccc2nc(-c3ccc(N)c(Cl)c3)sc2c1 45923348 QVMFGMXZQHCYNY-UHFFFAOYSA-N 274.776 4.507 0 40 CJAB Fc1ccc(SCc2ccccc2Cl)cc1 58837557 ZUHUZKANAXBJNU-UHFFFAOYSA-N 252.741 4.771 0 40 CJAB CCCCN1CCCC[C@H]1c1ccc(SC(C)C)nc1 72217506 MQPZZLPWFPGQNV-INIZCTEOSA-N 292.492 4.909 0 40 CJAB Clc1ccc(-c2cccc(Br)c2)s1 84195862 CIXJAEZRHZAZJN-UHFFFAOYSA-N 273.582 4.831 0 40 CJAB Fc1c(Cl)cccc1CSc1ccccc1 95733148 ZQENTVVERDFCER-UHFFFAOYSA-N 252.741 4.771 0 40 CJAB CC[C@@]1(C)CC[C@H](C)c2c1cc(C)c1c2CCC1=O 1868457 ZEPLFALLLPKSCL-VOJFVSQTSA-N 256.389 4.689 0 40 CJAB Cc1ccc(C)c(Nc2ncnc3sc(C)c(C)c23)c1 4331358 OQUICSQFVLTFBD-UHFFFAOYSA-N 283.400 4.669 0 40 CJAB CC(C)c1ccccc1NC(=S)Nc1ccc(F)cc1 6347870 JZBULLHRAQVINT-UHFFFAOYSA-N 288.391 4.758 0 40 CJAB Nc1cc(Cl)ccc1Oc1cccc2ccccc12 14629425 HWVRJYVKJOSWCY-UHFFFAOYSA-N 269.731 4.868 0 40 CJAB O=C(Nc1cccc2ccccc12)c1ccc(Cl)cc1F 15577693 PJKUTFIGFLSNES-UHFFFAOYSA-N 299.732 4.885 0 40 CJAB CCCOc1ccc(CNc2ccc(CC)cc2)cc1 21025307 LHOZTOWJIFWDQL-UHFFFAOYSA-N 269.388 4.650 0 40 CJAB CCSc1ccccc1NC(=O)CCc1ccc(C)cc1 30752196 MVKPDDLBWKWQIA-UHFFFAOYSA-N 299.439 4.678 0 40 CJAB O=C(c1cc(Cl)cc(Cl)c1)c1ccc(F)cc1F 36940670 ZPJQRYVPNNISIW-UHFFFAOYSA-N 287.092 4.503 0 40 CJAB Cc1cc(Cl)ccc1C(=O)c1ccc(F)c(Cl)c1 95916443 MBSBSTQHRWJVAI-UHFFFAOYSA-N 283.129 4.672 0 40 CJAB Cc1cc(C)c(C(=O)c2cccc(F)c2Cl)cc1C 95917380 LJKCMKROHLDCIM-UHFFFAOYSA-N 276.738 4.635 0 40 CJAB CN(Cc1nc2ccccc2s1)C1CCCCCCC1 95988589 ATBKKJSELPGSTJ-UHFFFAOYSA-N 288.460 4.841 0 40 CJAB CCCOc1ccc(Cl)cc1CNc1ccc(F)cc1 106976121 BAKUKBLLEWFKPE-UHFFFAOYSA-N 293.769 4.880 0 40 CJAB CCNc1cc(C)c2oc(-c3cccc(Cl)c3)nc2c1 226283483 XOCNBEQRXCOBCO-UHFFFAOYSA-N 286.762 4.888 0 40 CJAB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1O[P@](C)(=O)c1ccccc1 245242115 ZNQDMJRMEZAERY-PYQAKABTSA-N 294.375 4.697 0 40 CJAB CC(C)(C)c1cc(Nc2ncccn2)c(O)c(C(C)(C)C)c1 1422572 ICWIJQCUSIBTAD-UHFFFAOYSA-N 299.418 4.521 0 40 CJAB CC(C)c1cc(Cl)cc(C(C)C)c1OCCN(C)C 1734059 JNWDXZSBUIBAAY-UHFFFAOYSA-N 283.843 4.527 0 40 CJAB CC[C@@H](C)c1ccc(NC(=O)c2ccc(F)cc2)cc1 2766141 WMIBEYCOEVRUDP-GFCCVEGCSA-N 271.335 4.592 0 40 CJAB S=C1C[C@H](c2ccccc2)Sc2ccccc2N1 4174687 FQEWVXXAJZVQAC-CQSZACIVSA-N 271.410 4.663 0 40 CJAB CCCc1nc2ccccc2n1Cc1c(C)cc(C)cc1C 7542407 JQNGMMGPIWIEAM-UHFFFAOYSA-N 292.426 4.962 0 40 CJAB CC(C)(C)C(=O)N1c2ccccc2Sc2ccccc21 11639093 KWIABAWBDXVIQR-UHFFFAOYSA-N 283.396 4.862 0 40 CJAB Clc1ccccc1-c1nc2c(Cl)cccc2[nH]1 20156657 MWRJDXMFNITVMR-UHFFFAOYSA-N 263.127 4.537 0 40 CJAB CCOc1ccccc1C(=O)c1ccc(C(C)(C)C)cc1 36940757 RGGMKFFFQCQOCP-UHFFFAOYSA-N 282.383 4.614 0 40 CJAB Cc1ccc(NC(=O)Nc2cccc(F)c2C)cc1Cl 44845264 SRBMATQBWCXILT-UHFFFAOYSA-N 292.741 4.740 0 40 CJAB Cc1ccc(Cl)cc1NC(=O)N(C)[C@@H](C)CC(C)C 69513339 QWEZPKORXDJFNI-LBPRGKRZSA-N 282.815 4.547 0 40 CJAB CC(C)(C)c1ccc2c(c1)N[C@H](c1cccc(F)c1)CO2 96531365 CHRNLSMOPUHFFO-INIZCTEOSA-N 285.362 4.669 0 40 CJAB Cc1ccc(-c2csc(-c3ccccc3)n2)cc1 111312 RGQZKXSQOVPMHZ-UHFFFAOYSA-N 251.354 4.786 0 40 CJAB COc1ccc(Cl)cc1Nc1cc(C)nc2ccccc12 303315 HMHHUMVQIYDIGA-UHFFFAOYSA-N 298.773 4.949 0 40 CJAB Cc1ccc(CCC(=O)c2cc(F)cc(Cl)c2)c(C)c1 2517508 ZDMIVUFLHVMVBS-UHFFFAOYSA-N 290.765 4.911 0 40 CJAB CC[C@@H]1c2ccc(OC)cc2[C@H](c2ccc(OC)cc2)[C@@H]1C 4683460 BOHWTLGMDYVWAE-VOWSPCBNSA-N 296.410 4.979 0 40 CJAB Clc1ccc(COc2ccccc2)c(Cl)c1 7605088 PQKLELIUFZGSLC-UHFFFAOYSA-N 253.128 4.572 0 40 CJAB CC(C)CCn1c(-c2nnc(C(C)C)o2)cc2ccccc21 17113193 VAYFOORHAXIWPE-UHFFFAOYSA-N 297.402 4.861 0 40 CJAB COc1ccc(Nc2ccnc3ccc(Cl)cc23)cc1 23118814 GWOMWQCSDVRDMU-UHFFFAOYSA-N 284.746 4.640 0 40 CJAB CCCC[C@@H](CC)C(=O)c1ccccc1OC(C)C 169274300 FKGQKJBUBPVTTN-CQSZACIVSA-N 262.393 4.873 0 40 CJAB CCCC[C@@H](CC)CNC(=O)CCc1ccc(C)c(C)c1 225117134 SJRHSLVDZMSONM-QGZVFWFLSA-N 289.463 4.569 0 40 CJAB CCC(C)(C)C(=O)c1ccc(OCc2ccccc2)cc1 382710559 YBLCJCGHVXBQRD-UHFFFAOYSA-N 282.383 4.885 0 40 CJAB Cc1ccc(Oc2ccccc2OC[C@@H](N)CC(C)C)cc1 585263980 TUZJUIRPZNZICL-INIZCTEOSA-N 299.414 4.540 0 40 CJAB Cc1cccc(C)c1NC(=O)C1(c2ccccc2)CCCC1 2512606 MNZCLKGGGWZCMU-UHFFFAOYSA-N 293.410 4.754 0 40 CJAB Nc1ccc(Oc2cccc3ccccc23)c(Cl)c1 3159251 KEHUAHPETYBKFX-UHFFFAOYSA-N 269.731 4.868 0 40 CJAB CCn1c2ccccc2c2cc(CNCC(C)C)ccc21 6871174 APFMVFHRQQOSOL-UHFFFAOYSA-N 280.415 4.560 0 40 CJAB CCc1sc(C(=O)Nc2ccc(SC)cc2)cc1C 8048950 LDMRZDBTOHJYGZ-UHFFFAOYSA-N 291.441 4.593 0 40 CJAB Cc1cc(C)cc(NC(=O)CCc2ccccc2Cl)c1 10457617 NDASCAIWFUDADP-UHFFFAOYSA-N 287.790 4.528 0 40 CJAB C[C@H]1C[C@@H](C)CN(C(=O)c2sccc2-c2ccccc2)C1 14181659 PILWNRSYIANKMM-OKILXGFUSA-N 299.439 4.533 0 40 CJAB Fc1ccc(-c2csc(Cc3ccccc3)n2)c(F)c1 16941560 UGFHYWNCYFJVOA-UHFFFAOYSA-N 287.334 4.679 0 40 CJAB Fc1cccc(CNc2ccc(Cl)cc2Cl)c1 20559429 GLEDCFXJGHWYKQ-UHFFFAOYSA-N 270.134 4.745 0 40 CJAB CC(C)(C)SCCSCCSC(C)(C)C 34606286 QNCMFLMODIJQKN-UHFFFAOYSA-N 266.541 4.783 0 40 CJAB O=C(c1cc(Cl)cc(Cl)c1)c1ccccc1Cl 43210016 GACCHVJRIBUSTL-UHFFFAOYSA-N 285.557 4.878 0 40 CJAB O=C1c2ccccc2[C@H](c2ccccc2)[C@@H]1c1ccccc1 1594423 MLRYZZTXFUOADF-PMACEKPBSA-N 284.358 4.799 0 40 CJAB CC(C)CC(CC(C)C)OC(=O)Nc1ccccc1 1600625 PCLLGQLGLYGHNP-UHFFFAOYSA-N 263.381 4.696 0 40 CJAB Brc1ccccc1-c1ccc2ccccc2n1 1724707 ITEPBGIQQUGOQR-UHFFFAOYSA-N 284.156 4.664 0 40 CJAB O[C@@]1(c2ccccc2)CCCC[C@@H]1C1=CCCCC1 2227544 WHYXEWCXNYWBKU-QZTJIDSGSA-N 256.389 4.565 0 40 CJAB C[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2ccccc2)cc1 2635839 ZYZDBKMCXRNWRO-BEFAXECRSA-N 293.410 4.662 0 40 CJAB C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@]34C)[C@@H]1CCC2=O 3881387 YJDYCULVYZDESB-HKQXQEGQSA-N 274.448 4.988 0 40 CJAB biogenic,in-vitro CCCCCC(=O)Nc1c(C)cc(Br)cc1C 4695585 MCBBKIXEHFOEKH-UHFFFAOYSA-N 298.224 4.585 0 40 CJAB CC[C@H](C)N(C(=S)Nc1ccc(C)c(C)c1)[C@@H](C)CC 17023092 TXNLRHIZKQBIGL-GJZGRUSLSA-N 292.492 4.899 0 40 CJAB Clc1nc(-c2ccccc2)nc2sc3c(c12)CCC3 20009354 CTGSROZHBQQQEE-UHFFFAOYSA-N 286.787 4.500 0 40 CJAB CC(C)c1ccc(CN[C@@H](C)CCc2ccco2)cc1 21056468 TYEPMBZLZOQSSO-HNNXBMFYSA-N 271.404 4.514 0 40 CJAB Cc1cccc(N[C@H](C)c2nnc(-c3ccccc3)o2)c1C 32806139 POTSXAYFKARYSF-CQSZACIVSA-N 293.370 4.527 0 40 CJAB Cc1cc(CNc2ccccc2Oc2cccc(F)c2)no1 60458500 DLGZUQQFLSWNEY-UHFFFAOYSA-N 298.317 4.527 0 40 CJAB O=C(c1ccccc1)[C@H]1CC[C@H](C(=O)c2ccccc2)CC1 100590397 GTXZAUIOHMLNKP-HDICACEKSA-N 292.378 4.559 0 40 CJAB CSc1nc(Sc2ccc(C)cc2)c2ccccc2n1 1392716 PBFUHVBDEUOXMD-UHFFFAOYSA-N 298.436 4.811 0 40 CJAB Cc1ccc(C)c(C(=O)Nc2c(C)cccc2C(C)C)c1 6232128 BAYJXCYFXAZYPS-UHFFFAOYSA-N 281.399 4.988 0 40 CJAB Cc1ccnc(SC(c2ccccc2)c2ccccc2)n1 6816521 DTOCGHLELJGGQL-UHFFFAOYSA-N 292.407 4.667 0 40 CJAB Cc1ccc([C@H](C)NC(=S)Nc2ccc(C)cc2C)cc1 6966432 OOGLSRHCMQZRGY-HNNXBMFYSA-N 298.455 4.659 0 40 CJAB c1ccc(-c2c3c(nc4ccccc24)CCSC3)cc1 12522879 LANOJRVZOGJDEH-UHFFFAOYSA-N 277.392 4.691 0 40 CJAB CCC1=Nc2ccccc2NC(N)=C1c1ccc(Cl)cc1 13637114 KPQBWSFNINIADO-UHFFFAOYSA-N 297.789 4.576 0 40 CJAB COc1ccc(-c2nc3ccccc3s2)cc1Cl 21145328 XHSYRSSSZVZWNN-UHFFFAOYSA-N 275.760 4.625 0 40 CJAB Oc1cccc(N(c2ccccc2)c2ccccc2)c1 34311154 PLALNMFIFWIUFQ-UHFFFAOYSA-N 261.324 4.862 0 40 CJAB OCCCCCCCC/C=C\CCCCCCCCO 62240763 XUSRQFSIUJWCKT-UPHRSURJSA-N 284.484 4.989 0 40 CJAB C[C@H](c1ccc(Cl)cc1)N1CC=C(C(F)(F)F)CC1 89904767 RXPFNWTWPPOPQS-SNVBAGLBSA-N 289.728 4.595 0 40 CJAB Clc1cccc([C@H]2COc3ccc(Cl)cc3N2)c1 96531182 JCTKVPHQNMVYKR-CYBMUJFWSA-N 280.154 4.539 0 40 CJAB CCC[C@H](C)C(=O)c1ccc(C(F)(F)F)cc1Cl 575361522 OPFMESRKARYIBP-QMMMGPOBSA-N 278.701 4.978 0 40 CJAB Cc1cc(C)nc(SCc2cccc3ccccc23)n1 191822 RGJYETBZUDNIJX-UHFFFAOYSA-N 280.396 4.539 0 40 CJAB Cc1cc(-c2nc3cc(C(C)C)ccc3o2)ccc1N 570491 HTGCKSQIHKYIRC-UHFFFAOYSA-N 266.344 4.509 0 40 CJAB O=C(/C=C/c1ccccc1Cl)NC1CCCCCCC1 579362 OWYHIEMDJNBUFE-OUKQBFOZSA-N 291.822 4.582 0 40 CJAB Cc1cccc(C)c1CCC(=O)c1ccccc1Cl 2517605 KANSHNFIAYSVIO-UHFFFAOYSA-N 272.775 4.772 0 40 CJAB CCC[C@@H]1CC[C@@]2(C)c3[nH]c4ccccc4c3CCCN2C1 4028668 OWJXGLSBEBNLMI-QRWLVFNGSA-N 296.458 4.841 0 40 CJAB biogenic CC(C)c1ccc(CN[C@@H](C)c2ccccc2)cc1 4267247 QSEFPIINCQMDAV-HNNXBMFYSA-N 253.389 4.661 0 40 CJAB C[C@]12CC(=O)C[C@@H]1CC[C@H]1[C@@H]3CCC[C@]3(C)CC[C@H]12 5276574 TTYWRTKFJILMKA-UJRAXUBMSA-N 260.421 4.598 0 40 CJAB Cc1ccccc1NC(=O)C1(c2cccc(F)c2)CCCC1 9909893 DUYHCRITBFBPCG-UHFFFAOYSA-N 297.373 4.585 0 40 CJAB CC[C@H](C(=O)c1cc(C)cc(F)c1)c1ccccc1 169039759 XKIROAIHNKOJME-INIZCTEOSA-N 256.320 4.511 0 40 CJAB CC(=O)O[C@H](CCc1ccccc1)c1ccc(Cl)cc1 2044578 IZNQPYHCLKDIEI-QGZVFWFLSA-N 288.774 4.577 0 40 CJAB CC[C@H]1CCCCN1[P@@](=O)(c1ccc(C)o1)C(C)(C)C 3166280 CVPWJVZGSQODKP-VBKZILBWSA-N 297.379 4.554 0 40 CJAB Cc1ccc(NC(=S)Nc2cc(F)ccc2C)c(C)c1 6964787 SDDYFZCIHAOZHF-UHFFFAOYSA-N 288.391 4.560 0 40 CJAB O=C(Nc1cc(Cl)ccc1F)c1cccc2ccccc12 12745079 CZPMSPLACKRYLM-UHFFFAOYSA-N 299.732 4.885 0 40 CJAB O=C(CCC1CCCCC1)Nc1cccc2cccnc12 14517811 CDTFWVRNJGJUNQ-UHFFFAOYSA-N 282.387 4.534 0 40 CJAB Cc1ccc(NC(=S)Nc2cccc(Cl)c2)c(F)c1 16181651 YBYPPHLEAVYSJM-UHFFFAOYSA-N 294.782 4.596 0 40 CJAB O=C(C[C@H]1C=CCC1)Nc1ccccc1-c1cccs1 22063881 HXBUZLPTVPLELI-ZDUSSCGKSA-N 283.396 4.710 0 40 CJAB FC(F)(F)c1ccc(Cl)c2nccc(Cl)c12 32267035 KDPDLVZCPNWNBT-UHFFFAOYSA-N 266.049 4.560 0 40 CJAB CC(C)c1ccc(-c2csc(Br)n2)cc1 41438897 OTQVGOQSOZQESK-UHFFFAOYSA-N 282.206 4.696 0 40 CJAB Cc1ccoc1CNc1ccccc1N1CCCCCC1 84251209 VTWURPDGTWSUIZ-UHFFFAOYSA-N 284.403 4.581 0 40 CJAB Cc1[nH]c(-c2ccc([C@H]3C[C@@H]3C)o2)nc1-c1ccccc1 95468339 RREURNDXTCTSLP-FZMZJTMJSA-N 278.355 4.769 0 40 CJAB CCCCCCC(=O)c1ccccc1OC(F)(F)F 95917454 MUIPFBQTPRBAQC-UHFFFAOYSA-N 274.282 4.738 0 40 CJAB Cc1cc(Cl)c(OC(=O)Nc2ccccc2F)cc1C 1753713 VHTWRBRHHRPMCT-UHFFFAOYSA-N 293.725 4.707 0 40 CJAB CCCC[C@@H](CC)C(=O)Oc1ccc(O)c(C(C)(C)C)c1 2061897 AUQPRLDEZMUMIZ-CYBMUJFWSA-N 292.419 4.812 0 40 CJAB CCOC(=O)CCCCCC(=O)c1ccc2ccccc2c1 2243635 DFOZOSUTXNOXLB-UHFFFAOYSA-N 298.382 4.536 0 40 CJAB Clc1ccc(OC2=Nc3ccccc3CS2)cc1 3051220 KZWJCCAWNZJBBM-UHFFFAOYSA-N 275.760 4.653 0 40 CJAB CC[C@H](C)Nc1nc(-c2ccc(Cl)cc2)cs1 3457148 VVUCXSBESVXTCV-VIFPVBQESA-N 266.797 4.674 0 40 CJAB COc1ccc(Cl)cc1CNc1ccccc1Cl 4723302 QCZVISAKEKCBLO-UHFFFAOYSA-N 282.170 4.614 0 40 CJAB CC1=CC[C@H]([C@H]2OC[C@@H]3[C@@H](C)C=C(C)[C@H]2[C@@H]3C)CC1 5375830 VTXVEGAHFHYVAS-UVWFUSSVSA-N 260.421 4.596 0 40 CJAB CC(C)(C)c1ccc(/C=C/C(=O)NC2CCCCCC2)cc1 5383811 XGGFRDAJCLDFDC-NTCAYCPXSA-N 299.458 4.836 0 40 CJAB CC[C@H](NC(=S)Nc1cc(C)ccc1C)c1ccccc1 6938759 WVIBYQPVTZZVPA-INIZCTEOSA-N 298.455 4.741 0 40 CJAB CCCCCCNCc1c(OC)ccc2ccccc12 7260946 RZXMRMSZJXROFB-UHFFFAOYSA-N 271.404 4.518 0 40 CJAB C[C@@]12C=CC[C@H]1[C@@H]1CC[C@@H]3C[C@@H](O)CC[C@]3(C)[C@H]1CC2 12501297 KRVXMNNRSSQZJP-KYQPOWKGSA-N 274.448 4.556 0 40 CJAB CC(C)c1ccccc1NCCOc1ccc(Cl)cc1 19738319 ZTDMKDOWZXBKOU-UHFFFAOYSA-N 289.806 4.954 0 40 CJAB C[C@H](NCc1cccc2ccccc12)c1cccc(F)c1 21520496 CBRHAGRWJWKDRE-AWEZNQCLSA-N 279.358 4.830 0 40 CJAB C[C@@H](NCc1ccccc1C(F)(F)F)c1ccccc1 35548351 DTZBWUVGBVQCHG-GFCCVEGCSA-N 279.305 4.556 0 40 CJAB CC(=O)Nc1ccccc1SCc1cccc(Cl)c1 409182234 JSWXDDNPLBHRLQ-UHFFFAOYSA-N 291.803 4.591 0 40 CJAB C(=Cc1ccc(C=Cc2ccncc2)cc1)c1ccncc1 1904242669 QRZWEROLVZUPJH-UHFFFAOYSA-N 284.362 4.817 0 40 CJAB Cc1nc2c(Oc3ccccc3)cccc2c2c1CCS2 1399558 VKRFKNZUJHXSBS-UHFFFAOYSA-N 293.391 4.984 0 40 CJAB O=C1CCCCCCCCCC[C@@H]1CN1CCCCC1 1635091 SHJUNEXYPDUTAL-QGZVFWFLSA-N 279.468 4.572 0 40 CJAB CCCCc1ccc2nc(NC(=O)CC(C)C)sc2c1 4723997 YKRHHFDNGKBFCS-UHFFFAOYSA-N 290.432 4.624 0 40 CJAB CCC[C@H]1O[C@](C)(CCc2ccccc2)OC[C@H]1CC 4726139 DUDOGANQURVGFE-KZNAEPCWSA-N 276.420 4.577 0 40 CJAB Clc1ccc(/C=C/c2ccccn2)c(Cl)c1 4817536 RKOSAWWBEHBDKH-FNORWQNLSA-N 250.128 4.559 0 40 CJAB Fc1ccc(NCc2ccc(Cl)cc2Cl)cc1 19998025 PYHIJWPRYMEDRL-UHFFFAOYSA-N 270.134 4.745 0 40 CJAB Oc1ccc(Sc2ccnc3cc(Cl)ccc23)cc1 38079188 LLPPRQSMHZRHOG-UHFFFAOYSA-N 287.771 4.745 0 40 CJAB in-vitro Fc1ccccc1CSc1nnc(C2CCCCC2)o1 40159061 ONZGQWAHEOQHRP-UHFFFAOYSA-N 292.379 4.549 0 40 CJAB Nc1cccc(-c2ccc(C(F)(F)F)cc2)c1Cl 95836356 VSZCRSSLVZMFJS-UHFFFAOYSA-N 271.669 4.608 0 40 CJAB Cc1c(Cl)cccc1C(=O)c1ccccc1Cl 95916328 CCJXBFMKJRUIDW-UHFFFAOYSA-N 265.139 4.533 0 40 CJAB Cc1ccc(NCn2c(=S)oc3ccccc32)c(C)c1 77850 UXYMWOZHMTVCQE-UHFFFAOYSA-N 284.384 4.650 0 40 CJAB c1ccc(C2=NC(c3ccccc3)N=C2c2ccccc2)cc1 968484 VKBCMOOTUZBIQG-UHFFFAOYSA-N 296.373 4.677 0 40 CJAB O=C(CCc1cccc(F)c1)c1ccc(Cl)cc1Cl 2517355 IHIQBQHQNGXAAI-UHFFFAOYSA-N 297.156 4.948 0 40 CJAB c1ccc(-c2cn3nc(C4CCCCC4)sc3n2)cc1 6748237 SJIKQIHVYRFGBY-UHFFFAOYSA-N 283.400 4.506 0 40 CJAB CC[C@@H](CNc1cc(C)cc(C)c1)Oc1ccc(C)cc1 19737755 YYDWTLMRGWZWTM-SFHVURJKSA-N 283.415 4.881 0 40 CJAB Cc1cc(NC(=S)Nc2ccccc2Cl)ccc1F 71760605 LLSYWTHOLOJETM-UHFFFAOYSA-N 294.782 4.596 0 40 CJAB CCCC(=O)c1ccc(OCc2ccccc2)cc1C 107773783 FQTKMQJBIVSDMT-UHFFFAOYSA-N 268.356 4.557 0 40 CJAB CCCOc1ccc(CNc2cccc(C)c2)cc1OCC 409109539 GYVWRYRYGLSYNG-UHFFFAOYSA-N 299.414 4.795 0 40 CJAB Cc1ccc(NC(=O)c2ccc3ccccc3c2)c(C)c1 481974 HTJCNFAXCIUZRL-UHFFFAOYSA-N 275.351 4.709 0 40 CJAB CC[C@@H](C)c1ccccc1NC(=O)/C=C/c1ccccc1 568632 NIKRYGGFTKTKFK-SZGUKTLCSA-N 279.383 4.852 0 40 CJAB Clc1ccc(CSc2ccccn2)cc1Cl 5572593 BLUICVHIXLIDQW-UHFFFAOYSA-N 270.184 4.681 0 40 CJAB CN(C)Cc1c(-c2ccc(Cl)cc2)n(C)c2ccccc12 9614610 ISEYSJDNIMGWSD-UHFFFAOYSA-N 298.817 4.560 0 40 CJAB CC1(C)Cc2cccc(OCc3ccc(Cl)cc3)c2O1 12402474 SBRCKWLNDYCUIK-UHFFFAOYSA-N 288.774 4.633 0 40 CJAB CC(C)[C@]12CC[C@](C)(O1)[C@@H](OCc1ccccc1Cl)C2 13401048 QROSGHOKGFFCII-YESZJQIVSA-N 294.822 4.593 0 40 CJAB O=C(Nc1ccc(SC2CCCC2)cc1)c1ccoc1 40072090 RESDXRPSEPZRTF-UHFFFAOYSA-N 287.384 4.567 0 40 CJAB Cc1ccc(OCCCCn2ncc3ccccc32)c(C)c1 76556376 GJBICABSGZGXSK-UHFFFAOYSA-N 294.398 4.512 0 40 CJAB Clc1ccc(CNc2cccc3ccccc23)cn1 78641329 YMDGKWYJPHNBQY-UHFFFAOYSA-N 268.747 4.500 0 40 CJAB CCc1ccc([C@H](O)c2c(C)ccc3ccccc23)cc1 160999502 CKLJCWABGYZJLA-FQEVSTJZSA-N 276.379 4.792 0 40 CJAB CCOc1ccc(CNc2ccccc2CC)cc1OCC 409115760 HBPKAHYMAWQNRE-UHFFFAOYSA-N 299.414 4.659 0 40 CJAB CCCC(CCC)C(=O)c1ccc(Cl)c(F)c1 575357898 CHNAGEQLFOBHOT-UHFFFAOYSA-N 256.748 4.878 0 40 CJAB CC(C)c1c(-c2ccccc2)[nH]c2cc(Cl)ccc2c1=O 685938601 QBUYHWSPNMJEQG-UHFFFAOYSA-N 297.785 4.972 0 40 CJAB O=C(O)c1cc(C2CC2)nc2ccc(-c3cccs3)cc12 1857793894 QXLUJDOAGVBNNU-UHFFFAOYSA-N 295.363 4.539 0 40 CJAB O=C(Oc1ccccc1)c1ccccc1Oc1ccccc1 3354104 KDIILCSPFULFPX-UHFFFAOYSA-N 290.318 4.698 0 40 CJAB C[C@H](OC(=O)c1cc2ccccc2[nH]1)c1ccccc1Cl 6876010 OOLSPLSLNKAZFP-NSHDSACASA-N 299.757 4.739 0 40 CJAB CCc1cccc(CC)c1NC(=O)c1ccc2c(c1)CCC2 12919862 BTSYSWPDEOGETP-UHFFFAOYSA-N 293.410 4.552 0 40 CJAB CCn1c2ccccc2c2cc(CNCCC(C)C)ccc21 13724378 YFYIQMKPPZWSFK-UHFFFAOYSA-N 294.442 4.950 0 40 CJAB Cc1ccc(-c2c[nH]c(=S)n2-c2ccc(F)cc2)cc1 26423035 IDPAIFPMDLMINK-UHFFFAOYSA-N 284.359 4.649 0 40 CJAB Cc1cc(C)c(C[C@H](O)c2cc3ccccc3o2)c(C)c1 40392593 WTTRUUPMONUETR-KRWDZBQOSA-N 280.367 4.634 0 40 CJAB CC(C)[C@H](C)O[C@@H](C)c1ccc(Br)cc1 72210014 KWJFSKIYNQUQSV-QWRGUYRKSA-N 271.198 4.571 0 40 CJAB Clc1nc2ccc(-c3ccccc3)cc2nc1Cl 85399001 ZXOQGJNRLXSBGN-UHFFFAOYSA-N 275.138 4.604 0 40 CJAB Cc1[nH]c(-c2ccc([C@@H]3C[C@H]3C)o2)nc1-c1ccccc1 95468340 RREURNDXTCTSLP-BXUZGUMPSA-N 278.355 4.769 0 40 CJAB Fc1cccc(SCc2ccc(F)c(Cl)c2)c1 95733250 XWUBRQHSHMQIHW-UHFFFAOYSA-N 270.731 4.911 0 40 CJAB CCCC(=O)c1ccc(C(F)(F)F)cc1C(F)(F)F 575242881 MAQYOEJXFISDIU-UHFFFAOYSA-N 284.199 4.707 0 40 CJAB CCCCCc1c(Cl)c(O)c(Cl)c(O)c1Cl 1888987335 JZRLBUBDFBSLJT-UHFFFAOYSA-N 283.582 4.791 0 40 CJAB c1coc([C@H]2Nc3c(ccc4ccccc34)[C@@H]3OCC[C@H]23)c1 377081 MTKYIPYNZIGFMJ-MNEFBYGVSA-N 291.350 4.677 0 40 CJAB O=C(c1ccccc1)c1ccc2c(Cl)ccc3c2c1CC3 1723062 RKHGOLHRWYEWSM-UHFFFAOYSA-N 292.765 4.823 0 40 CJAB c1ccc(C2(c3ccccc3)N=N[C@H]3[C@H]4CC[C@H](C4)[C@H]32)cc1 4146960 KMGIZFUYWMDNIG-OHQAAIJDSA-N 288.394 4.811 0 40 CJAB c1ccc(COc2cccc(CNC3CCCCC3)c2)cc1 16480696 XSVTXQUVLSXNAG-UHFFFAOYSA-N 295.426 4.688 0 40 CJAB CC1=NO[C@]2(C)CC[C@@H]3C(C)(C)CCC[C@@]3(C)[C@@H]2C1 16671429 ZMHRUUYCGRNDLK-YALNPMBYSA-N 263.425 4.784 0 40 CJAB CC(=O)c1ccc(-c2ccc(C(C)(C)C)cc2)cc1 16947794 NTTXVYSCFYPZPF-UHFFFAOYSA-N 252.357 4.854 0 40 CJAB Cc1ccc(CN[C@@H](C)c2ccccc2Cl)s1 20124127 VMUPNEYDBJIDTN-NSHDSACASA-N 265.809 4.561 0 40 CJAB Cc1ccc(C(=O)n2c3c(c4ccccc42)CCCC3)cc1 5855491 QHGAJMLTDKKDJO-UHFFFAOYSA-N 289.378 4.517 0 40 CJAB Cc1cc(NCC2CCCCC2)nc2ccccc12 7004766 GHKCUYOQOJIXEZ-UHFFFAOYSA-N 254.377 4.535 0 40 CJAB COc1ccccc1-c1nc(C)c(-c2ccccc2)s1 7846086 KFLWDPJGTGTTOB-UHFFFAOYSA-N 281.380 4.794 0 40 CJAB Cc1cc(Cl)ccc1NC(=O)c1ccc(Cl)s1 8939203 KXVHVIOYRKJAJF-UHFFFAOYSA-N 286.183 4.616 0 40 CJAB Cc1ccc(CCC(=O)Nc2cccc(Cl)c2C)cc1 10369551 ANKRYAYPJSMBSK-UHFFFAOYSA-N 287.790 4.528 0 40 CJAB CCCNc1ccc(-c2nc3ccccc3n2CCC)cc1 13756797 PZBSRUXWCVFYRD-UHFFFAOYSA-N 293.414 4.935 0 40 CJAB c1ccc(CCNCc2ccc(-c3ccccc3)cc2)cc1 16479366 LNJVRUSXEQJWID-UHFFFAOYSA-N 287.406 4.686 0 40 CJAB Cc1ccc(C)c(O[C@@H](C)c2nc3c(C)cccc3[nH]2)c1 16903917 VUGGAIDAHIIWIY-AWEZNQCLSA-N 280.371 4.628 0 40 CJAB CCOc1ccccc1CNc1ccc(C)c(Cl)c1 21023287 YXAJYKMZXARBEA-UHFFFAOYSA-N 275.779 4.659 0 40 CJAB CC1(C)[C@]2(c3ccccc3)[C@H]3CC[C@@H]3[C@@]12c1ccccc1 101190928 ORLWPLKEHIVOFI-QIJZPMMNSA-N 274.407 4.942 0 40 CJAB Cc1ccc(CCC(=O)c2cc(C)ccc2C)c(C)c1 2517494 VEGNBVAUTBWXLZ-UHFFFAOYSA-N 266.384 4.736 0 40 CJAB O=C1c2ccccc2C(=Cc2ccsc2)c2ccccc21 3246804 FNDGCCJSHLQXAO-UHFFFAOYSA-N 288.371 4.881 0 40 CJAB CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CN)CCC[C@@]21C 3947436 JVVXZOOGOGPDRZ-UFYCRDLUSA-N 285.475 4.779 0 40 CJAB in-vitro CC(C)c1ccc(Oc2ccc(Cl)cc2N)cc1 14629409 HDDJDWKYTQOAMN-UHFFFAOYSA-N 261.752 4.838 0 40 CJAB FC(F)(F)c1ccc(Sc2ccccc2)cc1 19615573 VBQZDUABIJNHRP-UHFFFAOYSA-N 254.276 4.857 0 40 CJAB Clc1ccc(COc2ccc(Cl)cc2)cc1 70236453 FDBRORYMJBHVOT-UHFFFAOYSA-N 253.128 4.572 0 40 CJAB CC1(C)OC(C)(C)c2ccccc2-c2ccccc21 95611687 QOQPPDCDSCBFNP-UHFFFAOYSA-N 252.357 4.854 0 40 CJAB CC(C)C(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 223159812 AGHSXNIMJGPMNK-UHFFFAOYSA-N 297.442 4.749 0 40 CJAB Cc1ccc(-c2cc(=O)c3cc(Cl)c(C)cc3o2)cc1 57872 HLJBHGUATQKSAW-UHFFFAOYSA-N 284.742 4.730 0 40 CJAB biogenic,in-vitro Cc1c(C(=O)Nc2ccc(Cl)cc2)oc2ccccc12 172585 WTPIXKFQRVVOIZ-UHFFFAOYSA-N 285.730 4.647 0 40 CJAB Nc1cc(-c2nc3ccccc3s2)c(Cl)cc1Cl 555437 ZPHLSRIYUGISTG-UHFFFAOYSA-N 295.194 4.852 0 40 CJAB CCCC[C@@H](CC)C(=O)Nc1cccc(Cl)c1C 2057670 UYEKOERUMBUINJ-GFCCVEGCSA-N 267.800 4.803 0 40 CJAB Cc1cccc(C)c1CCC(=O)c1cc(F)c(F)c(F)c1 2517622 MKKMETLMCNFSMD-UHFFFAOYSA-N 292.300 4.536 0 40 CJAB c1ccc(C2(c3ccccc3)C[C@@H]2c2ccncc2)cc1 4115751 YGGDAHZURKLNHE-LJQANCHMSA-N 271.363 4.555 0 40 CJAB CC[C@@H](C)c1ccc(NC(=O)[C@H]2C[C@@H]2c2ccccc2)cc1 4894254 LQAASMHLCRDQTP-ZMYBRWDISA-N 293.410 4.942 0 40 CJAB COc1cccc(Nc2nc(-c3ccccc3)c(C)s2)c1 5739580 NRHDUORHHNOQOZ-UHFFFAOYSA-N 296.395 4.871 0 40 CJAB Cc1ccc(NC(=O)N(c2ccccc2)[C@@H](C)C2CC2)cc1 11692357 PTBREICFZDBBJO-HNNXBMFYSA-N 294.398 4.832 0 40 CJAB C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](F)CC[C@]34C)[C@@H]1CC[C@@H]2O 17322818 DKYZAPZHDVDDSJ-VXZRPZIYSA-N 294.454 4.728 0 40 CJAB Cc1cc(-c2ccccc2)c2c(C)nn(-c3ccccc3)c2n1 34165276 IUBUMCWFEIIYBV-UHFFFAOYSA-N 299.377 4.704 0 40 CJAB C[C@@]12CCC[C@H]1[C@@H]1CC(=O)[C@H]3CCCC[C@]3(C)[C@H]1CC2 118928521 XWCQCIXHSIXOAW-IJPPCXMXSA-N 274.448 4.988 0 40 CJAB CC(C)OCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 499690 UECOFLHUDKGFLH-UHFFFAOYSA-N 278.436 4.912 0 40 CJAB CCc1ccc(C)c(OC(=O)c2cccc3ccccc23)c1 1006480 HKSSRLAWVIBLSA-UHFFFAOYSA-N 290.362 4.930 0 40 CJAB CC(=O)c1cc(C)ccc1Sc1ccc(C)cc1 1559263 XBJMPKQAIHACLI-UHFFFAOYSA-N 256.370 4.657 0 40 CJAB CC1c2cccc(Cl)c2C(=O)c2c(Cl)cccc21 1579022 CAPDENIUZJIWDY-UHFFFAOYSA-N 277.150 4.690 0 40 CJAB CCCCCC(=O)Nc1cccc(Cl)c1Cl 2083834 DWEDMSSZJHYTFQ-UHFFFAOYSA-N 260.164 4.512 0 40 CJAB CCCCCSCc1ccc2oc(C(=O)O)cc2c1 2354854 FTGFBDBUVGAISG-UHFFFAOYSA-N 278.373 4.554 0 40 CJAB O=C1C[C@H](c2ccccc2)Oc2ccc3ccccc3c21 2566043 XTWSWGKXWMYSLP-GOSISDBHSA-N 274.319 4.546 0 40 CJAB in-vitro O=C(NC1CCCCC1)c1cccc(Oc2ccccc2)c1 3480637 DBIYVBNKNDBRLL-UHFFFAOYSA-N 295.382 4.541 0 40 CJAB C[C@@]12CCC[C@H]1[C@@H]1CCc3cc(O)ccc3[C@@H]1CC2 4095856 HJKVPZJVBHWFCQ-MHORFTMASA-N 256.389 4.638 0 40 CJAB in-vitro CCCCC[C@@H]1O[C@@H]([C@H]2CC=CCC2)OC[C@@H]1CC 4706107 GXWLCBVQLPQNKP-QAETUUGQSA-N 266.425 4.691 0 40 CJAB Fc1cccc(NC(=S)Nc2cccc3ccccc23)c1 13786770 BQPHGOMHXRQIOP-UHFFFAOYSA-N 296.370 4.788 0 40 CJAB Cc1cc(NC(=O)Nc2ccc(F)cc2F)ccc1Cl 51354110 JKLQWJIVFKUOIO-UHFFFAOYSA-N 296.704 4.571 0 40 CJAB O=C(c1ccc(-c2ccccc2)cc1)c1c(F)cccc1F 95916020 GPHUXTYTKOECEL-UHFFFAOYSA-N 294.300 4.863 0 40 CJAB COc1cccc2c(Nc3ccc(C)cc3)cc(C)nc12 107221 WLHSWDNUACWALD-UHFFFAOYSA-N 278.355 4.604 0 40 CJAB Cc1cc(Cl)ccc1NC(=O)c1cccc(Cl)c1 3553920 CBPMFUVJKIDTNR-UHFFFAOYSA-N 280.154 4.554 0 40 CJAB Cc1ccc(C2=NN[C@@]3(C[C@H](C)CC(C)(C)C3)S2)cc1 8372371 SSJVKQQBTCALPX-DYVFJYSZSA-N 288.460 4.536 0 40 CJAB CCCC[C@@H](CC)Oc1ccc(C(F)(F)F)cc1N 8702518 PYUNIBJSKQLGPK-LLVKDONJSA-N 275.314 4.635 0 40 CJAB CCCCCCOc1ccc(C(=O)c2cnccc2C)cc1 45029023 RRESOPFBRLCHDY-UHFFFAOYSA-N 297.398 4.580 0 40 CJAB C[C@@H](Sc1ccccn1)c1ccc(F)c(Cl)c1 59927356 CBBKISJFHBOPTG-SECBINFHSA-N 267.756 4.727 0 40 CJAB Cc1ccc2nc(-c3cccc(Br)c3)oc2c1 73639026 NHKXRVHGSKLVJH-UHFFFAOYSA-N 288.144 4.566 0 40 CJAB CCCCC(=O)c1cc(OC(F)(F)F)ccc1Cl 108000609 PLFQJPPAZWFVHU-UHFFFAOYSA-N 280.673 4.612 0 40 CJAB C[C@@]12C=CC[C@H]1[C@@H]1CC[C@@H]3C[C@H](O)CC[C@]3(C)[C@H]1CC2 118913543 KRVXMNNRSSQZJP-DLEIETQISA-N 274.448 4.556 0 40 CJAB Oc1ccc2c(c1-c1c(O)ccc3ccccc13)CCCC2 140569354 RIIPKVKLCGYGAE-UHFFFAOYSA-N 290.362 4.797 0 40 CJAB CNc1cc(C)c2oc(-c3ccc(C)c(Cl)c3)nc2c1 226271560 NZWIVJGYIIYJHQ-UHFFFAOYSA-N 286.762 4.807 0 40 CJAB CC1=CC[C@H]([C@@H]2OC[C@@H]3[C@H](C)C=C(C)[C@H]2[C@@H]3C)CC1 252695157 VTXVEGAHFHYVAS-YGTFVGLLSA-N 260.421 4.596 0 40 CJAB biogenic COc1ccc2sc(Nc3cccc(Cl)c3)nc2c1 5122856 DZFKUEYNMYHKBI-UHFFFAOYSA-N 290.775 4.702 0 40 CJAB C[C@@H](c1ccc2ccccc2c1)c1c(F)cccc1C(=O)O 5763336 MDWQJQYUCCMACV-LBPRGKRZSA-N 294.325 4.829 0 40 CJAB CCCC(=O)c1cn(Cc2ccccc2)c2ccccc12 33596637 NWFSAOGKKLHDLQ-UHFFFAOYSA-N 277.367 4.672 0 40 CJAB CCOc1ccc(-c2nc3c(C)cc(C)cc3s2)cc1 73635632 BPZORHQJTOSDHS-UHFFFAOYSA-N 283.396 4.979 0 40 CJAB O=C(CCC1CCCC1)c1cccc(F)c1Cl 304113466 ALDCVKDFOPITOL-UHFFFAOYSA-N 254.732 4.632 0 40 CJAB CC[C@H](C(=O)c1cccc(F)c1C)c1ccccc1 575357387 ITMYXYHFGKDAHZ-AWEZNQCLSA-N 256.320 4.511 0 40 CJAB CCc1cccc(CC)c1NC(=S)Nc1ccc(C)cc1 71554 ZPTZBPZUEHGABB-UHFFFAOYSA-N 298.455 4.929 0 40 CJAB Cc1cc(SCc2ccccc2F)nc2ccccc12 351128 CSQIXRNOYNEVRW-UHFFFAOYSA-N 283.371 4.975 0 40 CJAB Cc1ccc(CN[C@H](C)C23CC4CC(CC(C4)C2)C3)cc1 8550094 OFJUKDLRUVSNQJ-AYAHVVACSA-N 283.459 4.690 0 40 CJAB Cc1cccc(C)c1NCCOc1ccc(C(C)C)cc1 19738032 JHEZWDQPCLIKRT-UHFFFAOYSA-N 283.415 4.918 0 40 CJAB CCNCc1ccc(-c2ccc(C(C)(C)C)cc2)s1 34670660 GYPWVEKJTLLZQK-UHFFFAOYSA-N 273.445 4.822 0 40 CJAB in-vitro Cc1cccc(CCC(=O)c2ccccc2C(F)(F)F)c1 43211988 PTEOWQMPIIKHSA-UHFFFAOYSA-N 292.300 4.829 0 40 CJAB Cc1ccc2c(C)c(-c3ccccc3Cl)c(=O)oc2c1 64219943 FRZLDIQMQWFWHA-UHFFFAOYSA-N 284.742 4.730 0 40 CJAB Cc1ccc(O[C@@H](C)c2nc3c(C)cc(C)cc3[nH]2)cc1 82087026 WSMQAACXFNTDIZ-AWEZNQCLSA-N 280.371 4.628 0 40 CJAB CCN(c1ccccc1)c1ccc(Br)cc1F 95915699 QLKKIDDSTMJSOC-UHFFFAOYSA-N 294.167 4.746 0 40 CJAB CCCCN1c2cc(F)c(C=O)cc2[C@@H](C)CC1(C)C 223774522 GTBGQIPAJHQQMA-LBPRGKRZSA-N 277.383 4.531 0 40 CJAB CSCCC(=O)c1cc(Cl)cc(Cl)c1Cl 308818235 WMABSBUIZFNVPR-UHFFFAOYSA-N 283.607 4.583 0 40 CJAB CCCCCc1ccc(C(=O)C(F)(F)C(F)(F)F)cc1 575242782 IPRYROQENVPZGX-UHFFFAOYSA-N 294.263 4.800 0 40 CJAB Cc1nc(Sc2ccccc2)c2oc3ccccc3c2n1 3667575 VMXJGOKGWRLSEE-UHFFFAOYSA-N 292.363 4.836 0 40 CJAB CCO/C(C)=C\c1sc2ccc3ccccc3c2[n+]1CC 4514907 HNGPMBFPHSARCW-SEYXRHQNSA-N 298.431 4.759 0 40 CJAB O=C(Cc1cccc(Cl)c1)Nc1ccc2ccccc2c1 5605132 ZLYZZZQOJZOPGH-UHFFFAOYSA-N 295.769 4.674 0 40 CJAB Clc1ccc(CNc2cccc(Cl)c2)cc1 8728664 BEJIQMDHIFFIHM-UHFFFAOYSA-N 252.144 4.606 0 40 CJAB in-vitro C[C@@H](NC(=O)c1cccs1)c1ccc(C(C)(C)C)cc1 10111782 QOYROBFBNGRXRP-GFCCVEGCSA-N 287.428 4.537 0 40 CJAB Fc1cccc(-c2nc3c(ccc4ccccc43)o2)c1 16526134 XMGQTASDYVHFPV-UHFFFAOYSA-N 263.271 4.787 0 40 CJAB C[C@@H](NC(=O)C[C@@H]1C=CCC1)c1ccc(Cl)c(Cl)c1 25915869 DBGQPXJDNHTQKE-GHMZBOCLSA-N 298.213 4.527 0 40 CJAB O=C(O)c1ccccc1Nc1ccccc1-c1ccccc1 26897417 YKXRPQKGOAZEFQ-UHFFFAOYSA-N 289.334 4.795 0 40 CJAB CCN1CCCC[C@@H]1c1cccnc1SC(C)(C)C 72217437 HURITYWKINFNSH-CQSZACIVSA-N 278.465 4.519 0 40 CJAB CCNCc1ccccc1Oc1ccc(Cl)c(Cl)c1 104166629 JWYQISCFGDVNTR-UHFFFAOYSA-N 296.197 4.895 0 40 CJAB Oc1c(Cl)cc(Cl)cc1-c1nc2ccccc2s1 146797973 DZRFUSGQGDAFAN-UHFFFAOYSA-N 296.178 4.976 0 40 CJAB Cc1ccc(C(=O)CCNc2ccc3ccccc3c2)cc1 226762735 IWFDERNJASWWTG-UHFFFAOYSA-N 289.378 4.833 0 40 CJAB CC(=O)Nc1ccccc1SCc1ccc(Cl)cc1 409180534 WNVCGRJEIAYKJI-UHFFFAOYSA-N 291.803 4.591 0 40 CJAB c1ccc(Nc2ncc(-c3ccccc3)s2)cc1 81617 FGYUQHIEMYSQMZ-UHFFFAOYSA-N 252.342 4.554 0 40 CJAB Cc1ccc(C(=O)Nc2ccccc2C(C)C)c(C)c1 557896 UDZYELFVBUIRNM-UHFFFAOYSA-N 267.372 4.679 0 40 CJAB C[C@]12CC[C@@H]3[C@H](CC[C@@H]4CCCC[C@@]43C)[C@@H]1CC[C@@H]2N 15219051 VLULBHZUYRXISM-DWQYQCALSA-N 275.480 4.747 0 40 CJAB O=C(Nc1ccccc1)O[C@H]1CC[C@@H]2CCCC[C@@H]2C1 16489682 AQKSTTQBSDNDSO-LZWOXQAQSA-N 273.376 4.594 0 40 CJAB Cc1cccc(C(=O)c2ccc(Cl)c(Cl)c2)c1C 37377394 LQWVYFHOEWNWIK-UHFFFAOYSA-N 279.166 4.841 0 40 CJAB O=Cc1ccc(-c2nc3ccc(F)cc3s2)cc1Cl 45923310 BIHGMJRVNAPIRS-UHFFFAOYSA-N 291.734 4.568 0 40 CJAB CCCC[C@H]1CC[C@H]([C@H]2CC[C@H](C(=O)O)CC2)CC1 100057289 XYKCCZSKCZRZST-GEEKYZPCSA-N 266.425 4.874 0 40 CJAB C[C@@]12C[C@H](c3ccccc3N1)[C@@H]1C[C@@]2(C)Nc2ccccc21 104214364 BUBFKGPFTSSQPA-SMOSDQRPSA-N 290.410 4.716 0 40 CJAB Cc1ccc(/C=C/C(=O)Nc2cccc3ccccc23)cc1 1937480 KZWNFGFTFSXMTO-BUHFOSPRSA-N 287.362 4.800 0 40 CJAB CSc1ccccc1CCC(=O)c1cccc(Cl)c1 2516609 YJUYKPMBGPENQS-UHFFFAOYSA-N 290.815 4.877 0 40 CJAB Cc1ccccc1Nc1nc2ccccc2n1C(C)C 4115050 MKJWUVGTVBUIOB-UHFFFAOYSA-N 265.360 4.669 0 40 CJAB Cc1c(C(=O)Nc2ccc(F)cc2)sc2ccccc12 7401834 NFXVJMOZNOLFER-UHFFFAOYSA-N 285.343 4.601 0 40 CJAB CC[C@H](C)[C@@H](C(=O)Nc1ccc(F)cc1C)c1ccccc1 7749808 XFTJTYJYTROAOA-SCLBCKFNSA-N 299.389 4.903 0 40 CJAB C[C@H](Sc1ccc(F)cc1)C(=O)c1c[nH]c2ccccc12 8756788 FGFMIIRDWLMCQF-NSHDSACASA-N 299.370 4.671 0 40 CJAB Cc1cccc(-c2n[nH]c(-c3cccc(C)c3)c2C)c1 12357670 BUVIMERBOBZZSX-UHFFFAOYSA-N 262.356 4.669 0 40 CJAB Cc1ccccc1O[C@@H](C)c1nc2cc(Cl)ccc2[nH]1 16903954 JUVGTIMOFXTWLB-NSHDSACASA-N 286.762 4.665 0 40 CJAB C[C@H](N[C@@H](C)c1cccc2ccccc12)c1ccccn1 20136857 QUNIFKGONZEGCM-GJZGRUSLSA-N 276.383 4.647 0 40 CJAB CCCOC(=O)[C@H](C)c1ccc(-c2ccccc2)c(F)c1 68605483 BVKFKVZYXRHOIX-CYBMUJFWSA-N 286.346 4.549 0 40 CJAB CCN1CCC[C@@H]1c1cccnc1SC1CCCCC1 72217292 CKBCQWSLVXSVNN-MRXNPFEDSA-N 290.476 4.663 0 40 CJAB Cc1ccc2nc(-c3ccc(C)c(Cl)c3)[nH]c2c1 73639005 QJKHLDXUMNSGJB-UHFFFAOYSA-N 256.736 4.500 0 40 CJAB Oc1cc2ccccc2n1-c1c(Cl)cccc1Cl 144482238 RNGLFXNHJGNZRO-UHFFFAOYSA-N 278.138 4.643 0 40 CJAB CCc1ccc(CC(=O)Nc2ccc3ccccc3c2)cc1 223531257 CERLJQPGWXDFOW-UHFFFAOYSA-N 289.378 4.583 0 40 CJAB Cc1cc(-n2cccc2)cc2nc(-c3cccc(F)c3)oc12 226247169 WOEMSCQSAGLZDC-UHFFFAOYSA-N 292.313 4.733 0 40 CJAB CCCCCc1ccc(Br)cc1CC 1857795417 VITNZHFPDZMACK-UHFFFAOYSA-N 255.199 4.744 0 40 CJAB Cc1c(Cl)cccc1N[P@](C)(=O)Oc1ccccc1 1513068 MLCRKZQPGSMGQZ-LJQANCHMSA-N 295.706 4.962 0 40 CJAB O[C@@]1(c2ccccc2)CCCC[C@H]1C1=CCCCC1 2227540 WHYXEWCXNYWBKU-ZWKOTPCHSA-N 256.389 4.565 0 40 CJAB CC(C)(C)CC(=O)Nc1ccc2c(c1)Cc1ccccc1-2 5351813 OKXAULQNWUUVGT-UHFFFAOYSA-N 279.383 4.633 0 40 CJAB C[C@@H]1C[C@@H]1c1ccc(/C=C2\C(=O)Nc3cc(Cl)ccc32)o1 8117310 IPLOOOCGQKNXJE-JCIOVJERSA-N 299.757 4.549 0 40 CJAB C[C@H](N[C@H](C)c1cccc2ccccc12)c1cccnc1 20136888 YGNNREROHKAGEN-LSDHHAIUSA-N 276.383 4.647 0 40 CJAB CCc1ccccc1NC(=O)Nc1ccccc1Cl 44844927 LEVLFGYJZNZDJT-UHFFFAOYSA-N 274.751 4.546 0 40 CJAB COc1ccccc1Nc1nc2ccc(Cl)cc2s1 89065135 POFGVOZYVUFLJU-UHFFFAOYSA-N 290.775 4.702 0 40 CJAB Cc1cc(F)ccc1-c1cccc(Br)c1 95728101 UYDAIZLGPZKWSJ-UHFFFAOYSA-N 265.125 4.564 0 40 CJAB CSc1ccc(C(=O)CCc2cccc(Cl)c2)cc1 2517226 SZNZIQNVOAFILW-UHFFFAOYSA-N 290.815 4.877 0 40 CJAB Nc1ccccc1-c1cccc(OCc2ccccc2)c1 2525599 ICLWIOSPYJMJLC-UHFFFAOYSA-N 275.351 4.515 0 40 CJAB CC(C)(O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 5379833 XXWSLUNAOXKWMY-UHFFFAOYSA-N 292.463 4.691 0 40 CJAB CCOc1cccc2cc([C@H](C)NCc3ccc(C)o3)oc12 6651326 NGTURVKCHUIQQZ-ZDUSSCGKSA-N 299.370 4.584 0 40 CJAB O=C(C[C@H]1C[C@H]2CC[C@@H]1C2)Nc1ccc(Cl)cc1Cl 8341179 QNXWJNSEGNDGBD-HBNTYKKESA-N 298.213 4.758 0 40 CJAB Cc1c(Cl)cccc1NCCOc1ccc(Cl)cc1 19737802 SRKOXJHEEDDIAI-UHFFFAOYSA-N 296.197 4.793 0 40 CJAB Clc1ccc(CNc2ccccc2Cl)cc1 22149194 KHNHMKBAWZEQPF-UHFFFAOYSA-N 252.144 4.606 0 40 CJAB in-vitro Cc1sc(-c2ccco2)nc1-c1ccc(F)cc1 25204575 UYCAIPGLLPTQBB-UHFFFAOYSA-N 259.305 4.518 0 40 CJAB CCCC[C@@H](CC)C(=O)c1ccc(OC)cc1Cl 36767332 JCGBZOVRFCOPGE-LLVKDONJSA-N 268.784 4.748 0 40 CJAB Cc1ccc(NC(=O)Nc2c(C)cccc2Cl)cc1C 51354182 FTQLQHJCAJKXAC-UHFFFAOYSA-N 288.778 4.909 0 40 CJAB O=C(c1ccc(Br)cc1)C1CCCCCC1 71126366 AETBCQZALVDNEO-UHFFFAOYSA-N 281.193 4.602 0 40 CJAB Cc1cccc2ccn(-c3ccc(Br)cc3)c12 95915802 ACXRPLRIAQFLCO-UHFFFAOYSA-N 286.172 4.701 0 40 CJAB O=C(c1ccc(F)cc1)c1ccc2c(c1)Cc1ccccc1-2 226296763 LVGQQRXNZBZTCM-UHFFFAOYSA-N 288.321 4.628 0 40 CJAB Cc1cc2oc(=O)c(-c3ccccc3)c(C)c2cc1Cl 58088 RZGJJKFGFSNAIX-UHFFFAOYSA-N 284.742 4.730 0 40 CJAB biogenic CC(C)C1=[N+]([O-])C2(CCCCC2)C[C@H](C)c2ccccc21 519596 OEAXKBQSNIXDKE-HNNXBMFYSA-N 285.431 4.852 0 40 CJAB biogenic CC(=O)N1c2ccccc2Oc2ccc3ccccc3c21 1684072 BEZVERWEWCFZBK-UHFFFAOYSA-N 275.307 4.630 0 40 CJAB COC1=CC=C2CC(=C1)CC[C@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@@H]12 1760742 FBRCEPPRCFBOKU-DOADOZAASA-N 298.426 4.579 0 40 CJAB CN(Cc1ccccc1)C(=O)Nc1cccc2ccccc12 3152650 LYKNEIBZSJNLPN-UHFFFAOYSA-N 290.366 4.504 0 40 CJAB Cc1cc(Oc2ccc(F)cc2F)nc2c(C)cccc12 5748278 OHHWQPLPFAGWPC-UHFFFAOYSA-N 285.293 4.922 0 40 CJAB Cc1ccc(Cl)c(NC(=O)Nc2ccccc2)c1Cl 6922733 OFCJAOVZFQYMHQ-UHFFFAOYSA-N 295.169 4.946 0 40 CJAB Cc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1F 7943974 CUBUVPOZSJOQCA-UHFFFAOYSA-N 298.144 4.693 0 40 CJAB O=C(Nc1ccccc1-c1cccs1)c1cccs1 8937344 BZEJQIRLRGYNFG-UHFFFAOYSA-N 285.393 4.729 0 40 CJAB CSc1cccc(NC(=O)[C@@H]2[C@H](C=C(C)C)C2(C)C)c1 23735849 ZAFMGJQPKNFSOY-GJZGRUSLSA-N 289.444 4.585 0 40 CJAB COc1ccc(C(=O)C[C@@H](C)CC(C)(C)C)cc1C 37289041 CHGMIHVBWILKPL-GFCCVEGCSA-N 262.393 4.649 0 40 CJAB CC[C@H](NC(=O)c1cccc(Cl)c1)c1ccc(C)cc1 38754825 ROLMEUUGIBDJNP-INIZCTEOSA-N 287.790 4.530 0 40 CJAB CC[C@@H](N[C@H](C)c1ccc(Cl)s1)c1ccncc1 95968432 XFXVLBCNKBTISY-ZYHUDNBSSA-N 280.824 4.598 0 40 CJAB CCC[C@@H](C)C(=O)c1cc(C(F)(F)F)ccc1Cl 382639933 MAFXAEBDYPNPTN-MRVPVSSYSA-N 278.701 4.978 0 40 CJAB Cc1ccc(C(=O)c2ccccc2Cc2ccccc2)cc1 1654286 GRXSISHHLWMDGR-UHFFFAOYSA-N 286.374 4.817 0 40 CJAB C[C@@H](CCc1ccccc1)NCc1cccc2ccccc12 4695055 UABBWJCLLKRGSR-KRWDZBQOSA-N 289.422 4.951 0 40 CJAB Fc1cccc(F)c1/C=C/c1ccc2ccccc2n1 5637348 WSACSADFZCIBQG-ZHACJKMWSA-N 267.278 4.683 0 40 CJAB CCc1cccc(NC(=O)[C@H](C)Sc2ccc(C)cc2)c1 8130170 DHYZEWRPDXMTCZ-AWEZNQCLSA-N 299.439 4.677 0 40 CJAB Cc1cc(-c2nc3cc(Cl)cc(Cl)c3o2)ccc1N 8703358 IQXDRYBTJBYILH-UHFFFAOYSA-N 293.153 4.692 0 40 CJAB Cc1ccc2c(c1)/C(=C\CC(=O)O)c1ccccc1CS2 17185680 SSTKQFGZJJOWGS-CHHVJCJISA-N 296.391 4.507 0 40 CJAB Cc1ccc(-c2c[nH]c(=S)n2-c2ccc(C)cc2)cc1 26423003 VCORWRWJRSGBTH-UHFFFAOYSA-N 280.396 4.819 0 40 CJAB O=C(Oc1ccc(-c2ccccc2)cc1)C1[C@H]2CCCC[C@H]12 100499949 YSVFQFFDUCXNEI-ROUUACIJSA-N 292.378 4.695 0 40 CJAB C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@]34C)[C@@H]1CC[C@H]2O 118914967 QUKZBUCPOSYYFO-QAZMUZRASA-N 276.464 4.780 0 40 CJAB Cc1ccc(C(=O)N[C@@H](C)c2cc(C)c(C)cc2C)c(C)c1 223497230 UHYLOAOVFYICQK-KRWDZBQOSA-N 295.426 4.720 0 40 CJAB C[C@@H](CC(=O)c1cc(F)c(F)cc1F)CC(C)(C)C 235078907 RWSRXCDWUAUHQP-VIFPVBQESA-N 272.310 4.749 0 40 CJAB CCSc1nc(-c2ccc(C)cc2)cc(C(F)(F)F)n1 409385979 PDFNOEISPCIXFV-UHFFFAOYSA-N 298.333 4.583 0 40 CJAB CCCC(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F 575242800 IJBQJWAPQSQGRW-UHFFFAOYSA-N 284.199 4.707 0 40 CJAB O=C(Nc1cccc(Cl)c1)c1ccc(C(F)(F)F)cc1 88931 VDNNPBHKNGRCFB-UHFFFAOYSA-N 299.679 4.611 0 40 CJAB CC(C)COC(=O)CCCCCC1CCCCC1 1696935 HQMRZHDDKPXMHW-UHFFFAOYSA-N 254.414 4.716 0 40 CJAB Cc1cccc(-c2n[nH]c(=S)n2[C@H]2CCCC[C@H]2C)c1 6812583 LPNCAQYNYHSUOT-OCCSQVGLSA-N 287.432 4.667 0 40 CJAB C[C@@H](NCc1ccc(-c2ccccc2F)o1)c1ccccc1 7524297 LWUVEORNVSNWLM-CQSZACIVSA-N 295.357 4.937 0 40 CJAB CSc1ccccc1C(=O)N[C@H](C)c1cc(C)ccc1C 13670886 QXEWMUJCQLWDFZ-CQSZACIVSA-N 299.439 4.516 0 40 CJAB CC(C)c1ccc(NC(=S)N(C)c2ccccc2)cc1 16211775 NJONDSQSNDGFFS-UHFFFAOYSA-N 284.428 4.643 0 40 CJAB Cc1cc(N)cc2nc(-c3ccc4ccccc4c3)oc12 70461475 HWHGEDBRVVIUOZ-UHFFFAOYSA-N 274.323 4.539 0 40 CJAB Fc1ccc(-c2nc3cc(Cl)cc(Cl)c3[nH]2)cc1 216914236 JPMNBRDUOAWMCJ-UHFFFAOYSA-N 281.117 4.676 0 40 CJAB Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)c2ccccc12 228928599 KVKFLPFSKKZXDU-UHFFFAOYSA-N 290.288 4.540 0 40 CJAB CCOC(=O)c1ccccc1C(=O)C[C@@H](C)CC(C)(C)C 575361670 DGNFPOVKZCKOMT-CYBMUJFWSA-N 290.403 4.508 0 40 CJAB Cc1cccc(-c2nc(NC(C)(C)C)c3ccccc3n2)c1 144298 GGZYFFLMQUOFGY-UHFFFAOYSA-N 291.398 4.816 0 40 CJAB Cc1ccc(NC(=O)c2ccc(C(C)C)cc2)c(C)c1 1284120 DXSBKZUGHGBQRY-UHFFFAOYSA-N 267.372 4.679 0 40 CJAB CCCCc1ccc(N2Cc3ccccc3C2)cc1 6318137 HCHZCFLUQYRWMZ-UHFFFAOYSA-N 251.373 4.549 0 40 CJAB Oc1ccc(-c2nc(-c3cc4ccccc4o3)cs2)cc1 8297556 QOUIEKYLSNCGNJ-UHFFFAOYSA-N 293.347 4.929 0 40 CJAB CC[C@H](C)Oc1cccc(NCc2cccc(C)c2)c1 19737550 JWGUNXYIZWVWHE-HNNXBMFYSA-N 269.388 4.784 0 40 CJAB CCCCC[C@@H](O)/C=C/C=C/CCCCCCCC(=O)O 27643516 HNICUWMFWZBIFP-FSQPMHOZSA-N 296.451 4.855 0 40 CJAB O=C(CCCC1CCCCC1)c1ccnc(Cl)c1 43210627 APBRLIDCEWIMPH-UHFFFAOYSA-N 265.784 4.668 0 40 CJAB O=C(c1ccc2ccccc2c1)c1coc2cc(O)ccc12 218709489 VXCXWIXGPUTTOC-UHFFFAOYSA-N 288.302 4.523 0 40 CJAB CC(C)c1ccccc1NC(=O)c1ccc(Cl)cc1 128500 HFBRIBBFDLIEDL-UHFFFAOYSA-N 273.763 4.716 0 40 CJAB Cc1ccc2nc(-c3ccc(F)cc3)c(NC(C)(C)C)n2c1 320373 AFVFKXVTCRBWEH-UHFFFAOYSA-N 297.377 4.659 0 40 CJAB CCCC[C@H]([C@@H](O)c1ccc(C(C)C)cc1)N(CC)CC 1595073 CFGUECAJWJKTOW-MOPGFXCFSA-N 291.479 4.744 0 40 CJAB CCOP(=O)(Cc1c(Cl)cccc1Cl)OCC 2581917 WMVJGOZIAJRFLQ-UHFFFAOYSA-N 297.118 4.760 0 40 CJAB C[C@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2ccccc2)cc1 2635838 ZYZDBKMCXRNWRO-KXBFYZLASA-N 293.410 4.662 0 40 CJAB COc1ccc(CSc2cccc3ccc(C)nc23)cc1 5331030 MRLFWUJRIKTYSN-UHFFFAOYSA-N 295.407 4.844 0 40 CJAB CC(C)c1ccc([C@@H](O)c2ccc(Cl)cc2)cc1 37658113 IKZLTAALODNWCM-MRXNPFEDSA-N 260.764 4.545 0 40 CJAB Cc1cc(F)ccc1C(=O)Nc1cccc2ccccc12 107998849 WZFHFSVDZCMUMH-UHFFFAOYSA-N 279.314 4.540 0 40 CJAB CC[C@H](C)C(=O)c1ccc(-c2ccccc2)c(F)c1 575357324 GDVZSFBFDSQHHW-LBPRGKRZSA-N 256.320 4.722 0 40 CJAB Cc1ccccc1S[C@H](CCN(C)C)c1ccccc1 346640 WQWJFTFVUHECNJ-GOSISDBHSA-N 285.456 4.780 0 40 CJAB O=C(Nc1ccc(Cl)c(Cl)c1)C1CCCCC1 363165 QNLPPYRKEBGGHV-UHFFFAOYSA-N 272.175 4.512 0 40 CJAB CC(/C=C/c1ccc(C)c(C)c1C)=C\c1cc(C)cc(=O)o1 1583594 ZGHSJRVWPYNXQS-YXBXOZLWSA-N 294.394 4.990 0 40 CJAB O=C(c1ccccc1)c1cc(Cl)c2cccc3c2c1CC3 1723052 BEQBYYBEUBGIIQ-UHFFFAOYSA-N 292.765 4.823 0 40 CJAB CC(C)c1ccccc1NC(=O)C12CC3CC(CC(C3)C1)C2 4550679 CYARSLSGRBCOHY-UHFFFAOYSA-N 297.442 4.965 0 40 CJAB Clc1ccc(Sc2ncccc2Cl)cc1 25066883 PHFHCSOJBHHOTD-UHFFFAOYSA-N 256.157 4.540 0 40 CJAB Cc1sc(-c2cccc(N)c2)nc1-c1ccc(F)cc1 36912324 KUURJKADIYYTQJ-UHFFFAOYSA-N 284.359 4.507 0 40 CJAB CCCC(CCC)C(=O)Nc1ncc(Cl)cc1Cl 68741100 OXPDHBDQPMHBDJ-UHFFFAOYSA-N 289.206 4.543 0 40 CJAB O=C(c1cc(F)cc(Cl)c1)c1ccc(F)cc1Cl 95916200 YDGKLRAYCZZYAW-UHFFFAOYSA-N 287.092 4.503 0 40 CJAB CC[C@H](NCC(C)C)c1cccc(Cl)c1Cl 222636408 LSWBDDNHURNECX-LBPRGKRZSA-N 260.208 4.690 0 40 CJAB CC(C)(C)CC(=O)c1ccc(C(F)(F)F)c(Cl)c1 575360596 LCVBCHNSPPOUES-UHFFFAOYSA-N 278.701 4.978 0 40 CJAB Cc1ccc2oc(/C=C\c3nc4cc(C)ccc4o3)nc2c1 31771130 VKRZNAWSCAUDRQ-FPLPWBNLSA-N 290.322 4.756 0 40 CJAB CC(C)c1ccc([C@H](O)c2ccccc2Cl)cc1 38078391 SRHFRCQNJMFMDP-INIZCTEOSA-N 260.764 4.545 0 40 CJAB Cc1cc(C)cc(Nc2cc(C)nc3ccccc23)c1 40400771 DJAKFSBOYAXTJD-UHFFFAOYSA-N 262.356 4.904 0 40 CJAB Cc1ccc(NC(=O)Nc2cccc(Cl)c2)c(Cl)c1 44845056 VCQTYDJOZMOMPO-UHFFFAOYSA-N 295.169 4.946 0 40 CJAB CCc1ccc(-c2csc(Nc3ccc(F)cn3)n2)cc1 49006105 NZNOGJLJXPEYKR-UHFFFAOYSA-N 299.374 4.650 0 40 CJAB O=C(/C=C/c1cc(-c2ccccc2)cs1)c1cccnc1 54801666 ATKZFLSVMWIFLE-CMDGGOBGSA-N 291.375 4.706 0 40 CJAB CC(C)c1ccc2cc(C(=O)O)n(Cc3ccccc3)c2c1 71976873 PCSUYKPFDMOWAU-UHFFFAOYSA-N 293.366 4.511 0 40 CJAB in-vitro Cc1cc(C(=O)c2cc(Cl)ccc2F)ccc1Cl 95916535 QNJLUKIEVLUUMY-UHFFFAOYSA-N 283.129 4.672 0 40 CJAB CCc1ccc(Nc2c(F)c(F)cc(F)c2F)cc1 115076274 FMBNMGDVELSOJQ-UHFFFAOYSA-N 269.241 4.549 0 40 CJAB in-vitro C[C@H](CC(=O)c1cc(F)c(F)cc1F)CC(C)(C)C 235427389 RWSRXCDWUAUHQP-SECBINFHSA-N 272.310 4.749 0 40 CJAB Cc1cccc(Nc2ncnc3sc4c(c23)CCCC4)c1 107873 AOPNUAKSFNUMKM-UHFFFAOYSA-N 295.411 4.622 0 40 CJAB Cc1ccccc1S[C@@H](CCN(C)C)c1ccccc1 346637 WQWJFTFVUHECNJ-SFHVURJKSA-N 285.456 4.780 0 40 CJAB COc1ccccc1-c1cn(-c2ccc(Cl)cc2)nc1C 1390449 CRUJPXODAUMWIX-UHFFFAOYSA-N 298.773 4.510 0 40 CJAB Cc1cc(C)cc(CCC(=O)c2cc(C)ccc2C)c1 2517702 DEGNTQANLKPDSU-UHFFFAOYSA-N 266.384 4.736 0 40 CJAB CCN(N=O)c1ccc(/C=C2/C=Cc3ccccc32)cc1 4963973 YIMHZKNXDQIPKK-SSZFMOIBSA-N 276.339 4.762 0 40 CJAB Fc1ccc(CNCc2ccc(-c3ccccc3)cc2)cc1 16493159 YCHBPCPFQGMEFG-UHFFFAOYSA-N 291.369 4.783 0 40 CJAB Clc1ccc2nc(NC3CCCCC3)ccc2c1 31961900 SVELVPVFGLSJMO-UHFFFAOYSA-N 260.768 4.633 0 40 CJAB C[C@H](NCc1ccccc1C(F)(F)F)c1ccccc1 35548348 DTZBWUVGBVQCHG-LBPRGKRZSA-N 279.305 4.556 0 40 CJAB Cc1ccc2nc(Cl)cc(-c3ccccc3)c2c1 36893567 UUMRJACMPNQQIX-UHFFFAOYSA-N 253.732 4.864 0 40 CJAB Cc1cccc(CCC(=O)c2ccc(F)cc2Cl)c1 43211996 QXGXQEIFAMLVRS-UHFFFAOYSA-N 276.738 4.603 0 40 CJAB CCNc1ccc2nc(-c3ccc(C)c(Cl)c3)oc2c1 226284321 ANWWZDXLHBTSMM-UHFFFAOYSA-N 286.762 4.888 0 40 CJAB Cc1ccc(CNCc2cc(Cl)cc(Cl)c2)cc1F 520954148 CEJYTQZMLATFNJ-UHFFFAOYSA-N 298.188 4.731 0 40 CJAB Clc1ccccc1CCc1ccccc1Cl 1733827 ZVWAKPJYJPOSRT-UHFFFAOYSA-N 251.156 4.779 0 40 CJAB Cc1nc(Nc2cccc(F)c2)c2oc3ccccc3c2n1 5162911 KBQAOLDWIQRORM-UHFFFAOYSA-N 293.301 4.567 0 40 CJAB COc1ccc2ccccc2c1CNC1CCCCCC1 8494321 PWLRZOCXBYUMNB-UHFFFAOYSA-N 283.415 4.661 0 40 CJAB CCCCc1ccc(NC(=O)N2CCc3ccccc32)cc1 17023521 DFHIWPNQHGAOSC-UHFFFAOYSA-N 294.398 4.624 0 40 CJAB CSc1ncc(-c2ccccc2)n1-c1ccc(C)cc1 44085480 DVNGAJFDWSUJJO-UHFFFAOYSA-N 280.396 4.570 0 40 CJAB Cc1cc2nc(-c3ccccc3Cl)oc2cc1C 73639052 BIQKFIQYIZEOJP-UHFFFAOYSA-N 257.720 4.765 0 40 CJAB CC[C@H](NCC(C)C)c1ccc(OCc2ccccc2)cc1 222637551 VTGUOVHTDDQABF-FQEVSTJZSA-N 297.442 4.962 0 40 CJAB CC(C)(C)c1ccc(/C=C/C(=O)NCC2CCCCC2)cc1 223385453 HWGASJRHRBFRIR-SDNWHVSQSA-N 299.458 4.694 0 40 CJAB C1=C([C@H]2CCCc3cc4c(nc32)CCCC4)CCCC1 1292392 MMEFVPPEAGSFLJ-QGZVFWFLSA-N 267.416 4.881 0 40 CJAB FC(F)(F)c1ccc2nc(C(F)(F)F)cc(Cl)c2c1 2380516 UWYOEGXROJASCN-UHFFFAOYSA-N 299.601 4.926 0 40 CJAB CCCCc1ccc(C(=O)c2cc(F)cc(F)c2)cc1 4242244 LPTFPRALWPDZBJ-UHFFFAOYSA-N 274.310 4.538 0 40 CJAB OC1(c2ccccc2)[C@H]2CCCC[C@@H]2[C@H]2CCCC[C@@H]21 4900484 ZTHGZVWUHYUWFN-BDXSIMOUSA-N 270.416 4.501 0 40 CJAB COc1ccc2c(c1)C(C)=C[C@H]1[C@H]2CC[C@@]2(C)C(=O)CC[C@H]12 6050511 SVVJNACFRGXLRG-WOGUSJMUSA-N 296.410 4.591 0 40 CJAB CCCCCCNCCOc1ccc(C(C)(C)C)cc1 6590299 KLRISXPGYDVPGO-UHFFFAOYSA-N 277.452 4.533 0 40 CJAB Cc1ccc(C(=O)N[C@@H](CC(C)C)c2ccccc2)cc1 20107781 JILJLDABFZTRGF-SFHVURJKSA-N 281.399 4.512 0 40 CJAB CSc1ccccc1CCC(=O)c1ccc(C)cc1 43212135 YXOMDCFHLWKLQK-UHFFFAOYSA-N 270.397 4.532 0 40 CJAB Cc1cccc(Cl)c1NC(=O)Nc1cccc(F)c1C 51354553 MRDCDWRAAGEMDN-UHFFFAOYSA-N 292.741 4.740 0 40 CJAB C[C@H](c1ccccc1)N(C)Cc1csc(-c2ccoc2)n1 108356827 TXAFLCNCHRNEOT-CYBMUJFWSA-N 298.411 4.596 0 40 CJAB Cc1cc(Cl)c2[nH]c(-c3ccccc3Cl)nc2c1 216915154 VQIRKXFXOQJBBL-UHFFFAOYSA-N 277.154 4.845 0 40 CJAB CC(C)(C)OC(=O)Nc1cnc(C2CCCCC2)s1 299889536 KTASNYQDGOXAOE-UHFFFAOYSA-N 282.409 4.538 0 40 CJAB O=C(CCCCCl)c1cc(Cl)cc(F)c1Cl 381200592 BPQQUBPDFIMZOT-UHFFFAOYSA-N 283.557 4.724 0 40 CJAB Cc1ccc(OC(=O)c2ccccc2C)c(C(C)C)c1 363529 HOGBJWANYRHRIM-UHFFFAOYSA-N 268.356 4.646 0 40 CJAB Cc1cccc(CCC(=O)c2ccc(Cl)cc2)c1C 2517437 URDSAXPKIAGMGO-UHFFFAOYSA-N 272.775 4.772 0 40 CJAB COc1ccc(C(C)(C)C)cc1NC(=O)c1cccc(C)c1 2640941 OPSQHKDSDITAGZ-UHFFFAOYSA-N 297.398 4.553 0 40 CJAB OC1(c2ccccc2)[C@H]2CCCC[C@@H]2[C@@H]2CCCC[C@H]21 4900485 ZTHGZVWUHYUWFN-TWHOJGMMSA-N 270.416 4.501 0 40 CJAB Cc1ccc(NC(=S)Nc2cc(C)ccc2F)c(C)c1 6964789 UCGWSVRYEJYRJH-UHFFFAOYSA-N 288.391 4.560 0 40 CJAB Cc1cc(Oc2ccc(C(C)(C)C)cc2)ccc1N 14630871 NEPDLCJXOCBLGA-UHFFFAOYSA-N 255.361 4.667 0 40 CJAB O=C(c1ccc(Cl)c(Cl)c1)c1ccccc1Cl 37377424 ABPKNSNXDDOSIW-UHFFFAOYSA-N 285.557 4.878 0 40 CJAB C/C=C/c1ccc(Oc2nc3ccccc3o2)c(OC)c1 48229704 GAYNSUUYCNIOIK-ZZXKWVIFSA-N 281.311 4.662 0 40 CJAB Cc1ccc(C(=O)c2cnc3ccc(F)cc3c2Cl)cc1 71775366 CYYFDRRMGIUWCL-UHFFFAOYSA-N 299.732 4.567 0 40 CJAB CCc1cc(Br)ccc1-c1ccccc1 165886869 BWSROJHYPQKRJH-UHFFFAOYSA-N 261.162 4.679 0 40 CJAB c1ccc(-c2nc3cc(CNC4CCCC4)ccc3o2)cc1 216789354 QFEOATYWMSPTBJ-UHFFFAOYSA-N 292.382 4.527 0 40 CJAB CCCC(CCC)C(=O)c1cc(Cl)ccc1OC 228466252 ANMRFTJPFWRGCX-UHFFFAOYSA-N 268.784 4.748 0 40 CJAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1 235050 KRNWWEIKCXPQDA-UHFFFAOYSA-N 299.679 4.611 0 40 CJAB O=C(NC1CCCCC1)c1cc2c(ccc3ccccc32)o1 971729 BIKXDQBIFSHWEW-UHFFFAOYSA-N 293.366 4.649 0 40 CJAB Cc1cccc(NC(=S)Nc2ccc(Cl)cc2F)c1 3325888 ZITZFNAPSOLZMY-UHFFFAOYSA-N 294.782 4.596 0 40 CJAB CC[C@@H](C)OC(=O)CCCCC[C@H]1C=CCCC1 4429476 WLHQEBQUYJNYRS-CABCVRRESA-N 252.398 4.635 0 40 CJAB S=C(c1ccc(-c2ccccc2)cc1)N1CCCCC1 4815986 MYRGYZXOOOMMTN-UHFFFAOYSA-N 281.424 4.515 0 40 CJAB Cc1cccc(C)c1Nc1nnc(-c2ccccc2)s1 5579645 LFYCIJNKLJGNMH-UHFFFAOYSA-N 281.384 4.566 0 40 CJAB CCc1ccc(NC(=S)Nc2c(C)cccc2CC)cc1 6941901 JEFGXEDFRHPMDW-UHFFFAOYSA-N 298.455 4.929 0 40 CJAB CCCc1cc(Cl)c2cccc(C(F)(F)F)c2n1 19721864 KMTOYYVMDAJHEV-UHFFFAOYSA-N 273.685 4.860 0 40 CJAB Cc1ccc(Nc2ncc(C(F)(F)F)cc2Cl)cc1 42784028 VVWRIUITQXKKLJ-UHFFFAOYSA-N 286.684 4.806 0 40 CJAB Brc1ccc(SC2CCCCC2)cc1 306147560 AAERMDIDBKIQRR-UHFFFAOYSA-N 271.223 4.874 0 40 CJAB CCCC[C@@H](CC)C(=O)c1cc(F)c(F)c(F)c1 382682326 BVIBXZIQCJBGGK-SECBINFHSA-N 258.283 4.503 0 40 CJAB O=C(CCC1CCCC1)c1ccc(F)cc1C(F)(F)F 394720975 LLEJISHWYYAXKX-UHFFFAOYSA-N 288.284 4.998 0 40 CJAB O=C(CCc1cccc(Cl)c1)c1cc(F)cc(Cl)c1 2517249 OKJFFCASARURMK-UHFFFAOYSA-N 297.156 4.948 0 40 CJAB Cc1ccc(C(=O)CCc2ccc(C)c(C)c2)c(C)c1 2517649 OASWWGYEHVVYAE-UHFFFAOYSA-N 266.384 4.736 0 40 CJAB CC[C@H](C)Nc1nc(-c2ccc(C)cc2)c(C)s1 3455785 ISSLJYMHGSPFFG-NSHDSACASA-N 260.406 4.637 0 40 CJAB CCC[C@H]1O[C@](C)(CCc2ccccc2)OC[C@@H]1CC 4726141 DUDOGANQURVGFE-RCCFBDPRSA-N 276.420 4.577 0 40 CJAB Cc1ccc(NC(=O)c2ccc(C)c(Cl)c2)c(C)c1 5793568 DCGCZSPLWQTGDL-UHFFFAOYSA-N 273.763 4.518 0 40 CJAB c1ccc2c(CNC3C4CC5CC(C4)CC3C5)cccc2c1 6890631 HLSKVTVMBXEFIH-UHFFFAOYSA-N 291.438 4.754 0 40 CJAB CC(C)c1ccc(-c2ccc(C=O)o2)c(Br)c1 8729747 HOVOTZVBRXZLRJ-UHFFFAOYSA-N 293.160 4.645 0 40 CJAB COc1ccc(-c2nc(-c3ccsc3)sc2C)cc1 16941626 VRNQERQRKIYABW-UHFFFAOYSA-N 287.409 4.856 0 40 CJAB CNCc1cc(Cl)ccc1Oc1ccc(Cl)cc1 40867065 VUKSTBYHKMJOPK-UHFFFAOYSA-N 282.170 4.505 0 40 CJAB CC[C@@H](C)c1ccc(OCC[C@H]2CCCCN2)c(Cl)c1 42770827 PVSJATPAESKERT-UKRRQHHQSA-N 295.854 4.765 0 40 CJAB CC(C)(C)Sc1ccc(N2CCc3ccccc32)nc1 72225819 ZXWJPCBRNKREJZ-UHFFFAOYSA-N 284.428 4.666 0 40 CJAB CCc1cc(N)cc2nc(-c3cccc4ccccc34)oc12 73642685 ITAUMDFNCFQQRW-UHFFFAOYSA-N 288.350 4.793 0 40 CJAB COc1ccc(CNc2ccc(C)cc2C)cc1Cl 86583401 DYZOHXXCRCBIKT-UHFFFAOYSA-N 275.779 4.578 0 40 CJAB CC(C)Oc1cccc(-c2ccc(Br)cc2)c1 95728119 FUZUGFSNJWSEMI-UHFFFAOYSA-N 291.188 4.903 0 40 CJAB CCn1c(-c2ccccc2)csc1=Nc1ccccc1C 254494035 ZQWNIJLTGHPQIK-UHFFFAOYSA-N 294.423 4.777 0 40 CJAB Oc1ccc(C2(c3cccc(Cl)c3)CCCC2)cc1 245740 HAOPEZKTHIPZDH-UHFFFAOYSA-N 272.775 4.906 0 40 CJAB O=C(Nc1ccc(F)cc1)c1ccccc1-c1ccccc1 497041 MCWSSHGOLQOLKX-UHFFFAOYSA-N 291.325 4.745 0 40 CJAB Cc1ccc(Cl)c(O[P@@](C)(=O)Nc2ccccc2)c1 1256150 AZCGSMBHATZAFY-LJQANCHMSA-N 295.706 4.962 0 40 CJAB CC(=O)Nc1cc2c(cc1Cl)-c1ccc(Cl)cc1C2 1688053 PETDZLHZTGYSCG-UHFFFAOYSA-N 292.165 4.523 0 40 CJAB c1ccc2c(C3OCC4(CCCCC4)CO3)cccc2c1 1722317 TUCMPEVRIJJRDB-UHFFFAOYSA-N 282.383 4.836 0 40 CJAB FC(F)(F)c1cccc(Nc2nc3ccccc3o2)c1 5694713 ZEAZYZJHBHLZMU-UHFFFAOYSA-N 278.233 4.590 0 40 CJAB CC[C@H](C)Nc1ncnc2scc(-c3ccc(C)cc3)c12 12614174 PCJPAUFFPZKFDB-LBPRGKRZSA-N 297.427 4.877 0 40 CJAB O=C(c1ccc2ccccc2c1)N1CCC[C@H]2CCCC[C@@H]21 14672680 LOQXHPNAVKOKTJ-APWZRJJASA-N 293.410 4.635 0 40 CJAB CC(C)c1ccc(NC(=O)CCSc2ccccc2)cc1 15509481 CGFAJGCXVMMWGS-UHFFFAOYSA-N 299.439 4.931 0 40 CJAB Cc1c2c(nc3ccccc13)CC1(CCCCC1)CC2=O 25862627 XZIFLRXUZVOINH-UHFFFAOYSA-N 279.383 4.623 0 40 CJAB CC/C=C\C/C=C\C/C=C\CCCCCC[C@H](O)C(=O)O 33822277 JQXGCBKGIBTCHY-FLOBNQETSA-N 294.435 4.631 0 40 CJAB Cc1cc2c(cc1Br)C(C)(C)C=CC2(C)C 59803753 NPVIBWATZCPDIH-UHFFFAOYSA-N 279.221 4.883 0 40 CJAB Cc1cc(N)c2oc(-c3ccc(Cl)c(Cl)c3)nc2c1 70461434 FNDQBQCPFFGKQG-UHFFFAOYSA-N 293.153 4.692 0 40 CJAB CC(C)CN1CCC[C@@H]1c1cccnc1SC(C)(C)C 72217424 QBSJFOFPVMHCON-OAHLLOKOSA-N 292.492 4.765 0 40 CJAB CCCC[C@H](CC)C(=O)c1sccc1Br 87630203 NWFLPEHSGSOPQQ-VIFPVBQESA-N 289.238 4.910 0 40 CJAB CC(C)CC(=O)c1ccc(C(F)(F)F)cc1C(F)(F)F 575242610 AWSNNXGMZCMKRK-UHFFFAOYSA-N 298.226 4.953 0 40 CJAB c1ccc(CSc2nc3ccccc3s2)cc1 173089 JFRIJTKSNFXTIR-UHFFFAOYSA-N 257.383 4.589 0 40 CJAB biogenic c1ccc(Cc2nc3ccccc3nc2-c2ccccc2)cc1 3210540 UBXOGFPNPVOWAQ-UHFFFAOYSA-N 296.373 4.888 0 40 CJAB C[C@]12CC[C@@H]3[C@@H](CC[C@H]4CCCC[C@@]43C)[C@H]1CCC2=O 3881386 YJDYCULVYZDESB-GZXFCSGKSA-N 274.448 4.988 0 40 CJAB biogenic CCCCCC[C@H](NC=O)c1ccc(Cl)cc1Cl 4548410 FAXNQZVFMQCEBO-AWEZNQCLSA-N 288.218 4.751 0 40 CJAB CCCCSc1nnc(-c2ccc(Cl)cc2)n1CC 61314315 CXWMQAYNIFTCHK-UHFFFAOYSA-N 295.839 4.511 0 40 CJAB Cc1ccc(OCc2ccccc2Br)cc1C 70136059 LVGQWWRGOKSGAH-UHFFFAOYSA-N 291.188 4.645 0 40 CJAB Cc1ccccc1N(C)c1ccc(Br)cc1 95915768 WEUTVRZFMKFCFA-UHFFFAOYSA-N 276.177 4.525 0 40 CJAB CC(C)CNc1ccc(C(C)C)cc1C(F)(F)F 199556078 DTJLRYKNGADLSD-UHFFFAOYSA-N 259.315 4.897 0 40 CJAB c1ccc([C@H]2N=C(C3CC3)c3cccn3-c3ccccc32)cc1 225373476 XVJZLVUPBUYSCM-HXUWFJFHSA-N 298.389 4.779 0 40 CJAB CC(C)c1ccc2cc(NC(=O)OC(C)(C)C)ccc2n1 575424114 VRGZBERCJOFBEO-UHFFFAOYSA-N 286.375 4.705 0 40 CJAB Cc1ccc2c(C)c(-c3cccc(Cl)c3)c(=O)oc2c1 58079 NUEKFLRWLRXVKE-UHFFFAOYSA-N 284.742 4.730 0 40 CJAB biogenic CC[C@@H](C)NC(=O)c1cc2sc3ccccc3c2s1 523008 BGUISESWZMZMID-SECBINFHSA-N 289.425 4.644 0 40 CJAB Cc1ccc(N[C@H]2C[C@@H](C)Nc3ccc(C)cc32)cc1 874262 FRYSDRKYEWCWRS-KDOFPFPSSA-N 266.388 4.661 0 40 CJAB CCCCC1(CC)COC(c2ccc(Cl)cc2)OC1 1667384 FGLZPYLJGUVEFU-UHFFFAOYSA-N 282.811 4.972 0 40 CJAB O=C(Nc1ccc2ccccc2c1)c1ccc2ccccc2n1 2632287 RWNJDLRUFDTYLO-UHFFFAOYSA-N 298.345 4.640 0 40 CJAB CCCCCCSc1nc(N)c2c(C)c(C)sc2n1 4117567 OBWHQAFOUMNRPO-UHFFFAOYSA-N 295.477 4.563 0 40 CJAB Clc1ccccc1-c1csc(Nc2ccccn2)n1 12549788 GDEUKUJBILDNDV-UHFFFAOYSA-N 287.775 4.602 0 40 CJAB CC[C@H](C)c1ccc(NC(=O)c2ccc[nH]c2=S)cc1 14063696 HIATVJHAZCQSKZ-NSHDSACASA-N 286.400 4.510 0 40 CJAB CC[C@H](C)c1ccc(NC(=O)c2cccc(C)c2OC)cc1 14258141 XUSYCQTWBGILMI-ZDUSSCGKSA-N 297.398 4.769 0 40 CJAB Brc1ccc2c(c1)N[C@H](c1ccccc1)N=N2 16478469 WJRKTFUMEUKKPM-ZDUSSCGKSA-N 288.148 4.657 0 40 CJAB CCc1ccc2oc(C(=O)Nc3ccccc3)c(C)c2c1 28228373 RKPGZLJSYIDYLJ-UHFFFAOYSA-N 279.339 4.556 0 40 CJAB Cc1nc(Cl)cc(Oc2ccc(-c3ccccc3)cc2)n1 52835015 UMHLDKQMNSVUBR-UHFFFAOYSA-N 296.757 4.898 0 40 CJAB CCCCNCc1cc(C)n([C@H](C)c2ccccc2)c1C 223677617 IPUDYFHSCQWQMJ-MRXNPFEDSA-N 284.447 4.604 0 40 CJAB O=C(CCc1ccccc1)c1ccc(F)c2ccccc12 236238472 VNCBYMIQWRRMJJ-UHFFFAOYSA-N 278.326 4.794 0 40 CJAB Cc1ccc(/C=C2\C(=O)N(CC(C)C)c3ccccc32)s1 409117369 NFJNXLSPCGSSIP-YBEGLDIGSA-N 297.423 4.600 0 40 CJAB Oc1cc(Cl)cc(-c2csc(C(F)F)c2)c1 575629528 ZPYOATHERDRYGB-UHFFFAOYSA-N 260.692 4.712 0 40 CJAB C[C@H]1[C@H]([C@@H](O)CC2CCCCC2)C[C@@H]2C[C@H]1C2(C)C 953112540 DXFKYNVADLISDT-HCVDEJBSSA-N 264.453 4.636 0 40 CJAB Cc1cccc(NC(=O)/C=C/c2ccc(Cl)cc2)c1C 513637 PNYCWCPMCLKFPC-DHZHZOJOSA-N 285.774 4.609 0 40 CJAB CC1=CC[C@@H]2C[C@H]1[C@H](c1ccc(N(C)C)cc1)OC2(C)C 526329 IKRRUIHRPYXQEQ-NXHRZFHOSA-N 285.431 4.575 0 40 CJAB biogenic Cc1ccc(C(=O)CCCC(=O)c2ccc(C)cc2)cc1 1596372 HTENBIWOWMNNNY-UHFFFAOYSA-N 280.367 4.539 0 40 CJAB Brc1cc2ccccc2nc1-c1ccccc1 1724706 MRZHNQDZIKSHMQ-UHFFFAOYSA-N 284.156 4.664 0 40 CJAB Cc1ccc(/C=C/C(=O)Nc2ccc(C)c(Cl)c2)cc1 1937474 XQBJMISKBLITBV-CSKARUKUSA-N 285.774 4.609 0 40 CJAB Cc1ccc([C@H]2C[C@H]3c4ccccc4[C@@H]2c2cccc[n+]23)cc1 5121004 OUKQESPWKMGTJT-HJNYFJLDSA-N 298.409 4.505 0 40 CJAB CCCC[C@@H](O)CCCCCCC[C@H](O)CCCC 5421246 KGWJZYFCMPMERY-IAGOWNOFSA-N 272.473 4.819 0 40 CJAB FC(F)(F)c1cccc(NCc2cccc(Cl)c2)c1 8418244 AVNASSFTMSYTEU-UHFFFAOYSA-N 285.696 4.971 0 40 CJAB C[C@H](CNC1CCCCC1)Oc1ccc(C(C)(C)C)cc1 19737926 YBBKACXCEXAVTH-OAHLLOKOSA-N 289.463 4.674 0 40 CJAB CC1CCN(CCCCOc2cccc3ccccc23)CC1 22171352 ULKAIWBCDQBVIO-UHFFFAOYSA-N 297.442 4.731 0 40 CJAB Cc1ccccc1O[C@@H](C)C(=O)Nc1ccc(C(C)C)cc1 59267349 NMGLATDWTCJYKD-HNNXBMFYSA-N 297.398 4.524 0 40 CJAB Cc1cc(N)cc2nc(-c3ccc(Cl)cc3Cl)oc12 70461458 RVPQJOCKSMQNIH-UHFFFAOYSA-N 293.153 4.692 0 40 CJAB Cc1ccc([C@@H](O)c2c(C)ccc3ccccc23)s1 89065060 UOTBZSAMSBFYIS-QGZVFWFLSA-N 268.381 4.600 0 40 CJAB CSc1cccc(C(=O)c2c(Cl)cccc2Cl)c1 95917229 YRGHERSFSRMHQJ-UHFFFAOYSA-N 297.206 4.946 0 40 CJAB FC(F)(F)c1cc(-c2ccccn2)cc(C(F)(F)F)c1 142528782 URIIQTZJNGRTTD-UHFFFAOYSA-N 291.194 4.786 0 40 CJAB Cc1cc(-c2ccccc2)c2c(C)c(C)sc2n1 359566 NBLDTXJXLJDBHS-UHFFFAOYSA-N 253.370 4.889 0 40 CJAB Cc1ccc(C)c(CCC(=O)c2cc(F)cc(Cl)c2)c1 2517560 HPJRGRSTAFHVQS-UHFFFAOYSA-N 290.765 4.911 0 40 CJAB CC1=C(C)[C@]2(C)C(=O)C(C)(C)[C@@]1(C)c1cc(C)c(C)cc12 4557425 NALGFJYQWBTDPW-VQTJNVASSA-N 282.427 4.778 0 40 CJAB CC1(C)C[C@H]2C[C@](C)(CN2Cc2ccc(Cl)cc2)C1 4761216 MQDQZJUGDQLEDM-RDJZCZTQSA-N 277.839 4.741 0 40 CJAB Cc1ccc(C2=C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)cc1 4986662 MJVZZKKXVUVDLQ-RTWAWAEBSA-N 289.422 4.815 0 40 CJAB C/C(Cl)=C\Cn1c2ccccc2c2ccccc21 19799897 JLZMTWKDZSJOOH-ZRDIBKRKSA-N 255.748 4.937 0 40 CJAB C[C@H](N[C@H](C)c1ccc(F)cc1)c1ccccc1Cl 22150656 VGYSFKNYFNJISQ-NEPJUHHUSA-N 277.770 4.891 0 40 CJAB CCc1ccc2oc(C(=O)Nc3ccccc3C)c(C)c2c1 28228377 HHGRWUIODJNAOX-UHFFFAOYSA-N 293.366 4.864 0 40 CJAB O=C(CCc1ccc(Cl)cc1Cl)Nc1ccccc1 30805555 NNSCWEVAOVOIKE-UHFFFAOYSA-N 294.181 4.565 0 40 CJAB Fc1ccc(-c2cc(Cl)nc3ccccc23)cc1 34142732 FXESZDQRNFIGFT-UHFFFAOYSA-N 257.695 4.694 0 40 CJAB Fc1cccc(Cl)c1CSc1ccccc1 95733161 RPDWGMHZYFWLMK-UHFFFAOYSA-N 252.741 4.771 0 40 CJAB CC(C)(C)OC(=O)Nc1ccccc1-c1ccccc1C=O 220977469 OWQKOEGIYNELRI-UHFFFAOYSA-N 297.354 4.513 0 40 CJAB CCCC(=O)c1ccc(COc2cc(F)ccc2F)cc1 575242730 IVUUVZRWFGQHIK-UHFFFAOYSA-N 290.309 4.527 0 40 CJAB C[C@@]12CC3CC(NCc4ccc(F)cc4)(C1)C[C@](C)(C3)C2 571167 QKDZIGDHLPAAEE-AFGAAMFOSA-N 287.422 4.664 0 40 CJAB Cc1ccc(CCC(=O)c2ccc(Cl)c(F)c2)cc1C 2517655 ZLVNHFSCEBSOHC-UHFFFAOYSA-N 290.765 4.911 0 40 CJAB O=C(Cc1cccs1)Nc1ccc(-c2ccccc2)cc1 2630185 CBGPAEVMGZRKDF-UHFFFAOYSA-N 293.391 4.596 0 40 CJAB Cc1ccc(NC(=O)Cc2coc3cc(C)ccc23)c(C)c1 3524922 FVZHPGQWSYILRU-UHFFFAOYSA-N 293.366 4.539 0 40 CJAB CCN(CC)c1ccc(-c2nc3ccccc3s2)c(O)c1 3649838 ZYCYJFGYAPFPFF-UHFFFAOYSA-N 298.411 4.515 0 40 CJAB C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CCCC[C@@]43C)[C@@H]1CC[C@@H]2O 4655071 QUKZBUCPOSYYFO-LOVVWNRFSA-N 276.464 4.780 0 40 CJAB CCC[C@@H](C(=O)Nc1ccc(C)cc1C)c1ccccc1 5558583 UIHORGJINSPFGD-QGZVFWFLSA-N 281.399 4.826 0 40 CJAB C[C@@H](Nc1nc(-c2ccccc2)cs1)c1ccccc1 6671247 CPKTUCUZHKROHG-CYBMUJFWSA-N 280.396 4.983 0 40 CJAB Cc1ccc(NC(=O)c2ccc3c(c2)CCCC3)c(Cl)c1 9641651 DFEIXEVZIDOWSV-UHFFFAOYSA-N 299.801 4.780 0 40 CJAB CCCOc1cccc(CNc2cc(C)ccc2C)c1 32117806 NNXCDHORQJBHSD-UHFFFAOYSA-N 269.388 4.704 0 40 CJAB CC(C)c1ccc(Cn2ccc3cc([N+](=O)[O-])ccc32)cc1 34018962 OFIDYVJJAWZWMC-UHFFFAOYSA-N 294.354 4.721 0 40 CJAB COc1ccc(-c2c[nH]c(=S)n2-c2ccccc2C)cc1 38845196 OQRLGZBWUHFTFS-UHFFFAOYSA-N 296.395 4.519 0 40 CJAB Cc1ccc(NC(=O)c2cc3cccc(C)c3o2)cc1Cl 41306771 FXIFTPLMGRMKSP-UHFFFAOYSA-N 299.757 4.955 0 40 CJAB Cc1ccc(NC(=O)/C=C/c2cc3ccc(C)cc3o2)cc1 67339722 NMLPVBGVGOPGEL-MDZDMXLPSA-N 291.350 4.702 0 40 CJAB C1=C(c2ccccc2)N=N[C@H]1C1=C[C@@H](c2ccccc2)N=N1 68602977 IDVLLROJEOLIJR-MAUKXSAKSA-N 286.338 4.953 0 40 CJAB Clc1cccc(OCc2ccccc2Br)c1 70238173 QTBJGROUBLHIHT-UHFFFAOYSA-N 297.579 4.682 0 40 CJAB Cc1nc(C)c(CN(C)[C@H](C)c2ccc(Cl)cc2)s1 72296394 UVCHGZKHEUFNIQ-LLVKDONJSA-N 294.851 4.606 0 40 CJAB CSc1ccc(CCC(=O)c2ccccc2C)cc1 85651866 UEPNVKKVSZNBBY-UHFFFAOYSA-N 270.397 4.532 0 40 CJAB COc1c(Cl)cc(CNc2cccc(C)c2)cc1Cl 409116890 MMOJNAULPPRJBZ-UHFFFAOYSA-N 296.197 4.923 0 40 CJAB CCCOc1ccccc1-c1ccc(C(=O)O)c(CCC)c1 585265838 RNZPNFVWCMQBKN-UHFFFAOYSA-N 298.382 4.793 0 40 CJAB Cc1ccc(/C=C/C(=O)Nc2cc(Cl)ccc2C)cc1 1937476 LGTZQJMUTLFXCN-CSKARUKUSA-N 285.774 4.609 0 40 CJAB CC[C@@H](NC(=S)Nc1cc(C)cc(C)c1)c1ccccc1 6940611 MDXGCIRZPUZLGC-QGZVFWFLSA-N 298.455 4.741 0 40 CJAB Cc1ccc(-c2cc(Nc3ccc(F)cc3)nc(C)n2)cc1 12016181 JYEGZLIQLMJSMC-UHFFFAOYSA-N 293.345 4.643 0 40 CJAB C[C@]12CC[C@H](C#N)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@H]12 13401445 UUPROOABQTVHJK-DEQFUCTLSA-N 299.458 4.738 0 40 CJAB CCC(=O)[C@H](C)c1ccc(-c2ccccc2)c(F)c1 68605496 NNHVWPACRNUWSW-GFCCVEGCSA-N 256.320 4.575 0 40 CJAB CCSc1ccc([C@@H]2CCCN2Cc2ccccc2)cn1 72217110 KGJVNPVVMKQXOM-KRWDZBQOSA-N 298.455 4.531 0 40 CJAB C[C@H]1CC2=Nc3ccccc3N[C@@H](c3ccco3)C2=C(O)C1 102602456 QVRAMHFWVWXSRG-VOJFVSQTSA-N 294.354 4.761 0 40 CJAB CCCC[C@@H](CC)C(=O)c1ccc(Cl)c(OC)c1 167936555 CSIUGHBORBWKLL-LLVKDONJSA-N 268.784 4.748 0 40 CJAB Cc1ccc(CCC(=O)Nc2cccc(Cl)c2)cc1C 224595206 ORMPDJMKASQIPB-UHFFFAOYSA-N 287.790 4.528 0 40 CJAB Cc1cc(C=O)cc2c1N(CC(C)C)C(C)(C)C[C@H]2C 260624923 WQPAOTJXZIWCNH-CQSZACIVSA-N 273.420 4.556 0 40 CJAB CCCC[Sn+2](CCCC)CCCC 604939987 DDSNEOAWHIQXIY-UHFFFAOYSA-N 290.059 4.882 0 40 CJAB CC[C@@H](C)c1ccccc1NC(=O)c1ccccc1C 383660 SDHAUMYOSIOTDD-CYBMUJFWSA-N 267.372 4.761 0 40 CJAB Cc1ccc([C@@H](Cc2ccccc2)N2CCCCC2)cc1 1668055 LYWVWIIULJMJOZ-HXUWFJFHSA-N 279.427 4.765 0 40 CJAB CC(C)=CCC[C@H](C)CCNCc1ccc(C)cc1 6560680 UDSKKTFNMHUYKK-INIZCTEOSA-N 259.437 4.857 0 40 CJAB CCCCC/C=C/C=C\[C@@H](O)CCCCCCCC(=O)O 14494518 NPDSHTNEKLQQIJ-FGHHIYCJSA-N 296.451 4.855 0 40 CJAB Cc1cc(Oc2c(N)cccc2Cl)ccc1Cl 14629275 JGHVUSNTJRTPAH-UHFFFAOYSA-N 268.143 4.676 0 40 CJAB Cc1cccc(NC(=O)Cc2coc3cc(C)c(C)cc23)c1 16028619 JKGWWQTVUDZCTO-UHFFFAOYSA-N 293.366 4.539 0 40 CJAB C[C@H]1NC[C@@H](c2ccccc2Cl)c2c1[nH]c1ccccc21 19770055 XLHRCDUFNATZLY-RISCZKNCSA-N 296.801 4.617 0 40 CJAB CCCCCNC(=O)[C@H](CC)Sc1ccc(Cl)cc1 44885242 SEEIVEGXEZDYPA-AWEZNQCLSA-N 299.867 4.517 0 40 CJAB Fc1ccc(SCc2ccc(F)cc2Cl)cc1 95733200 WFIHHOQBTMRILN-UHFFFAOYSA-N 270.731 4.911 0 40 CJAB CC(=O)[C@@H]1C[C@@H](c2ccccc2)CC[C@H]1c1ccccc1 248380824 RHQURUARCRTSFM-UFYCRDLUSA-N 278.395 4.943 0 40 CJAB CC(C)c1ccccc1NC(=O)c1cccc(Cl)c1 47209 RWXPPLIBRLNERK-UHFFFAOYSA-N 273.763 4.716 0 40 CJAB Cc1cccc(C(=O)Nc2cccc(Cl)c2Cl)c1 2741706 URLNYQMFWQAFEQ-UHFFFAOYSA-N 280.154 4.554 0 40 CJAB Fc1ccc(CSc2ccc(Br)cc2)cc1 4656017 IFCHZSXOKYVTJT-UHFFFAOYSA-N 297.192 4.881 0 40 CJAB O[C@]12CCCCC1=C1CCCC[C@H]1[C@H](c1ccccc1)O2 5684949 JMLICJSSXIMMGU-NEWSRXKRSA-N 284.399 4.507 0 40 CJAB biogenic COc1ccc(F)cc1-c1csc(-c2cccs2)n1 7844707 ZDAYACWMSKFKPA-UHFFFAOYSA-N 291.372 4.686 0 40 CJAB Cc1cc(-c2csc(Nc3ccccn3)n2)c(C)s1 12517031 MYFPUUIHTGNBTC-UHFFFAOYSA-N 287.413 4.627 0 40 CJAB Cc1cc(C)cc(NC(=O)/C=C/c2ccc(Cl)cc2)c1 14833497 FZWXZABQVRUZCK-VMPITWQZSA-N 285.774 4.609 0 40 CJAB Cc1cccc(CNc2cccc(Cl)c2Cl)c1 19737949 GPJKXNMUMKBQBF-UHFFFAOYSA-N 266.171 4.914 0 40 CJAB CCc1cccc(C)c1NC(=O)[C@@H]1CCCc2ccccc21 24864990 MDFBNHAGJLPOMQ-GOSISDBHSA-N 293.410 4.616 0 40 CJAB CCc1ccc(NC(=S)Nc2cccc(F)c2C)cc1 71325970 GNDJRWARPGENKB-UHFFFAOYSA-N 288.391 4.505 0 40 CJAB CN[C@@H](C)CC12C[C@H]3CC(C[C@@H](C3)C1)[C@@H]2c1ccccc1 100020912 HMQZDEVWTFIVEX-FYQPSOFMSA-N 283.459 4.595 0 40 CJAB CCc1ccc(-c2nc(S)c(-c3ccccc3)[nH]2)cc1 101410798 BCQGOBYGPOPXLS-UHFFFAOYSA-N 280.396 4.595 0 40 CJAB CCc1cccc(CC)c1NC(=O)Cc1ccc(C)cc1C 223601269 VPXIJZWNWPZWND-UHFFFAOYSA-N 295.426 4.609 0 40 CJAB C[C@@]12CCC[C@@H]1[C@H]1CC[C@H]3C[C@H](O)CC[C@]3(C)[C@@H]1CC2 253595432 DJTOLSNIKJIDFF-GVIBCLJVSA-N 276.464 4.780 0 40 CJAB c1ccc(-c2nnc(-c3cccc4ccccc34)o2)cc1 156608 PNPLRTWSLDSFET-UHFFFAOYSA-N 272.307 4.557 0 40 CJAB in-vitro c1ccc(-c2noc(-c3cccc4ccccc34)n2)cc1 509380 VMGJVBNJZQORNS-UHFFFAOYSA-N 272.307 4.557 0 40 CJAB CCOC(=O)c1cc(-c2ccccc2)[nH]c1-c1ccccc1 1568424 JHGDSEOOWPDQPR-UHFFFAOYSA-N 291.350 4.525 0 40 CJAB CSc1ccccc1CCC(=O)c1ccc(C)cc1C 2516614 MMMFEZHGOOSUMN-UHFFFAOYSA-N 284.424 4.841 0 40 CJAB CCCC[C@@H]1C[C@H]1C(=O)Nc1cccc2ccccc12 4361286 OZIHWJNQKZNHID-GDBMZVCRSA-N 267.372 4.605 0 40 CJAB CCn1c(-c2ccc(C)cc2)cs/c1=N\c1ccccc1 5719501 ASLJEXHAPBGWNK-HNENSFHCSA-N 294.423 4.777 0 40 CJAB Cc1cccc(NCc2ccc(Br)cc2)c1C 6632446 UCJMBCIXFBOHFX-UHFFFAOYSA-N 290.204 4.678 0 40 CJAB CCCCc1ccc(NC(=O)Nc2ccccc2OC)cc1 6654078 OAJPCAUEARXMHP-UHFFFAOYSA-N 298.386 4.682 0 40 CJAB Cc1cc(-c2ccc(Cl)cc2)nc2ccccc12 12660471 VBXSFKVMPCXYAR-UHFFFAOYSA-N 253.732 4.864 0 40 CJAB Nc1ccc(/C=C/c2cc(Cl)nc3ccccc23)cc1 36381104 JWDMBNIFRTYEAN-VMPITWQZSA-N 280.758 4.641 0 40 CJAB C[C@@H](CC(=O)c1ccc(Cl)cc1)CC(C)(C)C 36941664 OOTYGZJPHBSRGP-NSHDSACASA-N 252.785 4.985 0 40 CJAB O=C(c1ccc(Cl)cc1)c1cc(Cl)ccc1Cl 36941703 AXMACKMOGMTMGP-UHFFFAOYSA-N 285.557 4.878 0 40 CJAB Cc1cc(C)c2nc(-c3ccc4ccccc4c3)[nH]c2c1 70462758 JVXXGAYLNNLVQU-UHFFFAOYSA-N 272.351 5.000 0 40 CJAB Clc1cccc(-c2cccc(Br)c2)c1 95698358 XDPLWYUXKVCBFV-UHFFFAOYSA-N 267.553 4.770 0 40 CJAB COc1c2c(c(OC)c3ccccc13)[C@@H]1CC[C@@H]2C=C1C 100941297 WKIIIMNFGRQKGG-CHWSQXEVSA-N 280.367 4.778 0 40 CJAB CC(=O)OC(c1ccccc1Cl)c1ccccc1Cl 1599906 XXBNNGFBSSTIHM-UHFFFAOYSA-N 295.165 4.646 0 40 CJAB Cc1cc2ccccc2nc1-c1ccccc1Cl 1724663 NGJSNOKMDYDHDU-UHFFFAOYSA-N 253.732 4.864 0 40 CJAB Cc1cccc(O[C@H](C)c2nc3cc(Cl)ccc3[nH]2)c1 21658863 QBUGMANDLFYAAU-LLVKDONJSA-N 286.762 4.665 0 40 CJAB Cc1ccc(C)c(O[C@H](C)c2nc3cc(C)c(C)cc3[nH]2)c1 21658867 PERIROITFLVQMR-OAHLLOKOSA-N 294.398 4.937 0 40 CJAB c1ccc(C2c3ccccc3Oc3ccccc32)cc1 39236215 JAPCXGFREZPNHK-UHFFFAOYSA-N 258.320 4.973 0 40 CJAB CSc1ncccc1[C@@H]1CCCCN1Cc1ccccc1 72216967 CJAQIRUACJSODJ-KRWDZBQOSA-N 298.455 4.531 0 40 CJAB CCCCC(=O)c1ccc(SC(F)(F)F)cc1 575243131 SFSJTJBRZXRWIZ-UHFFFAOYSA-N 262.296 4.671 0 40 CJAB CC1(c2ccccc2NC(=O)c2ccccc2Cl)CC1 33515 LQYVPFSFTQMBPP-UHFFFAOYSA-N 285.774 4.644 0 40 CJAB CCSc1nc(C2CC2)nc2sc3c(c12)CCCC3 414779 HWQHQPQPODUKJM-UHFFFAOYSA-N 290.457 4.560 0 40 CJAB CCCCC[C@H]1C[C@@H](Cc2c(C)[nH]c3ccccc23)C(=O)O1 2105811 YHITZUVJCAGACW-GJZGRUSLSA-N 299.414 4.531 0 40 CJAB biogenic C[C@@H](NCc1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2 4222991 WSYOSPIOQLKSRK-SALMBKGGSA-N 287.422 4.520 0 40 CJAB C[C@@H](NCc1ccccc1)c1ccc2ccccc2c1 4240730 KKEGSDYZJIGUIY-OAHLLOKOSA-N 261.368 4.691 0 40 CJAB CCCOc1cccc(NC[C@@H](C)Oc2ccccc2C)c1 19738358 PEWZKAGQORRTQP-MRXNPFEDSA-N 299.414 4.663 0 40 CJAB CC1=CC(C)(C)Nc2c(C(=O)Nc3ccccc3)cccc21 20800275 OBRRHWBEEMOJTA-UHFFFAOYSA-N 292.382 4.546 0 40 CJAB Cc1cccn2cc(-c3ccc(Cl)cc3Cl)nc12 41107446 XECBWBMHHGWKEF-UHFFFAOYSA-N 277.154 4.617 0 40 CJAB CCCCCN(C(=O)Nc1ccccc1)[C@@H](C)CCC 72289021 RSTQPZROBNVKKO-HNNXBMFYSA-N 276.424 4.899 0 40 CJAB C[C@]12CCCC[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2O 118914968 QUKZBUCPOSYYFO-SLMGBJJTSA-N 276.464 4.780 0 40 CJAB CCc1cc(C(=O)CCc2ccccc2)ccc1Cl 575359260 ZQMOMFYKIPIWNF-UHFFFAOYSA-N 272.775 4.718 0 40 CJAB Cc1cc(C)cc(C(=O)Nc2cc(Cl)ccc2Cl)c1 505722 OYQSIWYGFLGLRK-UHFFFAOYSA-N 294.181 4.863 0 40 CJAB Cc1ccc(N2COc3ccc4ccccc4c3C2)c(C)c1 1237797 ZREYQDYKJDNZJL-UHFFFAOYSA-N 289.378 4.813 0 40 CJAB Clc1ccc(Cc2nc3cc(Cl)ccc3o2)cc1 1659639 GPMLWTSJHYVADB-UHFFFAOYSA-N 278.138 4.725 0 40 CJAB Cc1c(-c2ccccc2)c(-c2ccccc2)c(C)n1C 1715275 PSXVQINDYGDWCE-UHFFFAOYSA-N 261.368 4.976 0 40 CJAB Cc1cccc(OC(=O)Nc2cccc(Cl)c2)c1C 1752964 JKZNVWJWCQDPGQ-UHFFFAOYSA-N 275.735 4.568 0 40 CJAB C[C@H](NCc1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2 4222990 WSYOSPIOQLKSRK-GOBPUOAWSA-N 287.422 4.520 0 40 CJAB CCCCN(CCCC)C[C@@H]1C[C@H](C(C)(C)C)CC[C@@H]1O 4726201 COGQOBIDAHDXOB-KSZLIROESA-N 297.527 4.712 0 40 CJAB CC[C@H]1Nc2ccccc2[C@@H](Nc2ccccc2)[C@H]1C 4794679 OZEMBMIHOJYMLU-XCRHUMRWSA-N 266.388 4.680 0 40 CJAB C[C@H](CC(=O)O)C1(C)[C@H]2CCCC[C@@H]2[C@H]2CCCC[C@H]21 4972292 GJUYKFARMGIZHZ-RREILFKHSA-N 278.436 4.730 0 40 CJAB CCc1nc(Nc2ccccc2)c2oc3ccccc3c2n1 5161650 VREFWGRWFUFDMN-UHFFFAOYSA-N 289.338 4.682 0 40 CJAB C[C@@H](NCc1ccc(Cl)c(Cl)c1)c1ccccc1 8535316 UPVOFVSWUXCMJR-LLVKDONJSA-N 280.198 4.844 0 40 CJAB CCc1ccccc1NC(=O)CCc1ccc(C(C)C)cc1 10335610 GVGSBHJGUOXOKX-UHFFFAOYSA-N 295.426 4.944 0 40 CJAB Nc1cc(-c2nc3ccc(Cl)cc3s2)ccc1Cl 93428266 PIQGTQZPDRVHJQ-UHFFFAOYSA-N 295.194 4.852 0 40 CJAB C[C@@H](Nc1cccc(N2CCCCC2)c1)c1ccccc1F 97212473 SPOSLCYUSKGDRY-OAHLLOKOSA-N 298.405 4.989 0 40 CJAB C[C@]12CC[C@@H]3[C@H](CC[C@H]4CC=CC[C@@]43C)[C@H]1CC[C@@H]2O 263596012 FEOWWOCANLUVIT-AWCPPTIMSA-N 274.448 4.556 0 40 CJAB CCCN1C(=O)/C(=C\C=C\c2ccccc2)c2ccccc21 409122075 XBGULYWFBFLUES-XASRFGTQSA-N 289.378 4.540 0 40 CJAB CC1=CC[C@H]([C@@H]2OC[C@@H]3[C@@H](C)C=C(C)[C@H]2[C@H]3C)CC1 4027122 VTXVEGAHFHYVAS-LPXAXRDGSA-N 260.421 4.596 0 40 CJAB biogenic CCCC(=O)c1ccc2cc3c(cc2c1)CCCC3 4900969 IUHFRSFRSQOSGN-UHFFFAOYSA-N 252.357 4.701 0 40 CJAB C[C@@H](c1ccc2ccccc2c1)[C@@H]1CCCC[C@@H]1C(=O)O 5065205 KGKIQZHHHMQHFO-KKXDTOCCSA-N 282.383 4.834 0 40 CJAB Cc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)c(C)c1 15540440 AFCPJEVTFWBHDK-UHFFFAOYSA-N 293.288 4.575 0 40 CJAB CC(C)c1cc(N(C(C)C)C(C)C)nc2c(N)cccc12 685938399 QTRZHBLMUYOLGX-UHFFFAOYSA-N 285.435 4.564 0 40 CJAB Clc1cccc(Nc2ncnc3cc(Cl)ccc23)c1 1387038 NFUBGMMOTSKOBZ-UHFFFAOYSA-N 290.153 4.680 0 40 CJAB Clc1ccc(-c2cc3nc4ccccc4nc3o2)cc1 1650393 RSUXLGRUZDJMRW-UHFFFAOYSA-N 280.714 4.696 0 40 CJAB O[C@@H](c1ccccc1Cl)c1cccc2ccccc12 1654263 QAXUTJPIKLANIJ-QGZVFWFLSA-N 268.743 4.575 0 40 CJAB CSc1ccccc1C(=O)CCc1cc(C)ccc1C 2517536 JBOLDUNBWWOYPE-UHFFFAOYSA-N 284.424 4.841 0 40 CJAB CCCCN1c2cc(C)c(C=O)cc2C(C)=CC1(C)C 223182129 VOPJPLRIZJBDCE-UHFFFAOYSA-N 271.404 4.610 0 40 CJAB CC(=O)n1nc2c(c1-c1ccccc1)[C@H](C)CC[C@H]2C(C)C 4671420 MTZOTXMZQHBAQM-CJNGLKHVSA-N 296.414 4.847 0 40 CJAB Cc1cccc(C(C)C)c1NC(=O)c1ccc(F)cc1F 5443052 XIEQMQGGFGHGLK-UHFFFAOYSA-N 289.325 4.649 0 40 CJAB Cc1cc(Cl)cc(C)c1NC(=O)Nc1ccccc1 6922089 JREOFILKMVEZLI-UHFFFAOYSA-N 274.751 4.601 0 40 CJAB CCNCc1c(OCc2ccccc2)ccc2ccccc12 8227112 ZVTBOKSRUDTOMH-UHFFFAOYSA-N 291.394 4.528 0 40 CJAB Cc1ccc2c(c1C)CC[C@@H]1[C@@H]2CC[C@@H]2C[C@@H](O)CC[C@]21C 13406960 NTZXWJQGLARESK-CULFCCOHSA-N 298.470 4.911 0 40 CJAB S=C(Nc1ccc(Cl)cc1)NC1CCCCCCC1 13818503 DGDDCNNINFQRCC-UHFFFAOYSA-N 296.867 4.739 0 40 CJAB Cc1ccc(N)c(Oc2cccc(C(C)(C)C)c2)c1 14629757 NBGLSYMXIKXRSR-UHFFFAOYSA-N 255.361 4.667 0 40 CJAB Cc1ccc(CSc2nc3cc(C)ccc3[nH]2)c(C)c1 16284747 HYQUKUVODWVYIT-UHFFFAOYSA-N 282.412 4.780 0 40 CJAB Cn1ccnc1SCc1sc2ccccc2c1Cl 24956186 PGGQKULKGXPTCH-UHFFFAOYSA-N 294.832 4.581 0 40 CJAB CC[C@@H](C)c1ccc(NC(=O)CNc2cccc(C)c2)cc1 32679587 WEWODQAHDKUBIZ-OAHLLOKOSA-N 296.414 4.559 0 40 CJAB COc1c(Cl)cc(CNc2ccccc2C)cc1Cl 409115605 SHGWIZSKDASERU-UHFFFAOYSA-N 296.197 4.923 0 40 CJAB CC(C)CC(=O)N(C1CCCCC1)C1CCCCC1 1466498 OUCSXSZEUCWQAD-UHFFFAOYSA-N 265.441 4.527 0 40 CJAB Cc1ccc(N(C)CSc2ccc(Cl)cc2)cc1 1575397 XUBPYBGXBKAKFU-UHFFFAOYSA-N 277.820 4.834 0 40 CJAB CCOP(=O)(Nc1ccc(Cl)c(Cl)c1)OCC 3159037 SMODCOIGSFIPDE-UHFFFAOYSA-N 298.106 4.586 0 40 CJAB Fc1ccc(F)c(-c2csc(-c3ccccc3)n2)c1 5156746 OWXHUUDSSHRMOJ-UHFFFAOYSA-N 273.307 4.755 0 40 CJAB CC(C)c1ccc(NC(=O)c2c[nH]c3ccccc23)cc1 35134627 INCCOSWVDMMWRJ-UHFFFAOYSA-N 278.355 4.544 0 40 CJAB CCC(CC)C(=O)c1ccc(-c2ccccc2)cc1 37354711 FMQMQVPNKVUIFR-UHFFFAOYSA-N 252.357 4.973 0 40 CJAB Fc1cccc(-c2ccc(C(F)(F)F)nc2Cl)c1 47203932 GSLANNYOGPWASN-UHFFFAOYSA-N 275.632 4.560 0 40 CJAB CCCC/C=C/c1cc(C)ccc1/C=C/CC(=O)O 49032277 BPISPUIKHXBPSU-CDJQDVQCSA-N 258.361 4.686 0 40 CJAB in-vivo O=C1CC=Cc2c1[nH]c1ccc(C3CCCCC3)cc21 57476746 HQBQIFFRSMMCRC-UHFFFAOYSA-N 265.356 4.815 0 40 CJAB in-vitro c1ccc(-c2ccc(-c3nc4cnccc4o3)cc2)cc1 226281379 IANZJBIVFOJOMQ-UHFFFAOYSA-N 272.307 4.557 0 40 CJAB CCOc1ccc(Cl)cc1CNc1cccc(C)c1 409117509 OZPAMOVNYHDXJA-UHFFFAOYSA-N 275.779 4.659 0 40 CJAB Cc1cccc(C)c1OC(=O)c1ccc(Cl)c(Cl)c1 129562 FTFJOLLLJMRXJB-UHFFFAOYSA-N 295.165 4.829 0 40 CJAB c1ccc(Cn2c(-c3cccs3)nc3ccccc32)cc1 546513 HRECDBQGFVCOIO-UHFFFAOYSA-N 290.391 4.813 0 40 CJAB O=C(/C=C/c1cccc(F)c1)Nc1cccc2ccccc12 3549119 CYFYSZCWKFBMGX-VAWYXSNFSA-N 291.325 4.631 0 40 CJAB Cc1ccc(NC(=O)CCSCc2ccccc2)cc1C 7685837 UHQFWYASKJWQPB-UHFFFAOYSA-N 299.439 4.565 0 40 CJAB Cc1ccc2oc(C(=O)N[C@@H](C)c3ccccc3)c(C)c2c1 11666587 DCACTDUIJUDVRQ-AWEZNQCLSA-N 293.366 4.541 0 40 CJAB CC(C)(C)SCC(=O)Nc1ccccc1-c1ccccc1 22921099 LDRSUQNEZGYQGV-UHFFFAOYSA-N 299.439 4.824 0 40 CJAB CCOc1ccc2c(c1)CC[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@H]12 28627841 HJKAXJBZYISPAD-XFKSJGNHSA-N 298.426 4.511 0 40 CJAB Cc1ccc(-c2nc3c(Cl)cccc3s2)cc1 45920852 AUTLTEAKWMDDHL-UHFFFAOYSA-N 259.761 4.925 0 40 CJAB O[C@@H](c1cccc(Cl)c1)c1cccc2ccccc12 54438566 NMHVYDWYAABLRU-KRWDZBQOSA-N 268.743 4.575 0 40 CJAB Cc1ccc2[nH]c(-c3cccc(Cl)c3Cl)nc2c1 112866351 NLCIFVKTEYVPGR-UHFFFAOYSA-N 277.154 4.845 0 40 CJAB Cc1ccc(C(=O)CCc2ccccc2)c2ccccc12 393388885 PHGSABMLTBJNFO-UHFFFAOYSA-N 274.363 4.964 0 40 CJAB COc1cccc(C=O)c1Nc1cc(Cl)cc(Cl)c1 8732595 UDWOCISRMPTTDK-UHFFFAOYSA-N 296.153 4.558 0 40 CJAB C[C@H](NC(=O)Nc1ccccc1)c1ccc(C(C)(C)C)cc1 10111735 WQVDUAWAWAZUAO-AWEZNQCLSA-N 296.414 4.867 0 40 CJAB Cc1cccc(C(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)c1 10111777 ZDXUEVXCXPTRLH-HNNXBMFYSA-N 295.426 4.784 0 40 CJAB C[C@@H]1CCCC[C@H]1NC(=O)Nc1cccc2ccccc12 11004493 HOUHYAGYHDDDII-CZUORRHYSA-N 282.387 4.540 0 40 CJAB Clc1ccc(OC2CCNCC2)c(C2CCCCC2)c1 14631974 CWZIEDACJJQIBJ-UHFFFAOYSA-N 293.838 4.519 0 40 CJAB Clc1cccc(CNC2CCCCCC2)c1Cl 16383881 UXNJIFAERFJZIM-UHFFFAOYSA-N 272.219 4.806 0 40 CJAB CCC1CCC(NC(=O)Nc2ccc(Cl)cc2F)CC1 20573126 JPLWPTRJKXNWEV-UHFFFAOYSA-N 298.789 4.569 0 40 CJAB O=C(Nc1cccc(Cl)c1)Nc1ccc(F)cc1Cl 44845021 FGXTVUADNJBTRS-UHFFFAOYSA-N 299.132 4.777 0 40 CJAB CCCCC(=O)c1ccc(OCc2ccccc2)cc1 107771286 DYEFKHVABTWHRW-UHFFFAOYSA-N 268.356 4.639 0 40 CJAB Cc1cc2oc(-c3cc4ccccc4o3)cc(=O)c2cc1C 178240 DCEBIEWKXVUTDL-UHFFFAOYSA-N 290.318 4.823 0 40 CJAB biogenic CN(CCc1ccccc1)CCC1CCCCCC1 1562283 RNYYIQHBUWREGT-UHFFFAOYSA-N 259.437 4.521 0 40 CJAB CN(C)CCC[C@@H]1Oc2ccccc2Sc2ccccc21 5524890 XQIJSWRBJUQUCS-HNNXBMFYSA-N 299.439 4.613 0 40 CJAB CC(C)(C)CC(C)(C)NCc1cccc(Cl)c1 6857415 KMSFBMTUCBZSQH-UHFFFAOYSA-N 253.817 4.644 0 40 CJAB CCc1ccccc1NC(=S)Nc1c(C)cccc1CC 6946297 YRMXJGHHWSDTBU-UHFFFAOYSA-N 298.455 4.929 0 40 CJAB S=c1nc[nH]c2scc(-c3ccccc3Cl)c12 36646072 OFJPVZNQLNOSSD-UHFFFAOYSA-N 278.789 4.674 0 40 CJAB OC1=Nc2ccsc2[C@H](c2cccc(Cl)c2)SC1 71279218 SBUQBVDMNDWDPM-LBPRGKRZSA-N 295.816 4.826 0 40 CJAB CCCCCCCCCCCC[n+]1ccc(C(=O)O)cc1 196549349 GBHHSWUEJXWVLR-UHFFFAOYSA-O 292.443 4.593 0 40 CJAB in-vitro COc1c(F)cc(F)cc1C(=O)C[C@@H](C)CC(C)(C)C 575358181 MNXFVTWIAMMUAU-SNVBAGLBSA-N 284.346 4.619 0 40 CJAB CN(CSc1ccc(Cl)cc1)c1ccccc1 1575391 TWJYSVAMJLBEMQ-UHFFFAOYSA-N 263.793 4.526 0 40 CJAB Cc1nc(-c2cccc(Cl)c2)oc1-c1ccccc1 1767829 XJTAFGOXOAQBHN-UHFFFAOYSA-N 269.731 4.970 0 40 CJAB CCCCc1ccc(C(=O)c2ccc(C)c(F)c2)cc1 37355154 RHDQYJSIKSXNLU-UHFFFAOYSA-N 270.347 4.708 0 40 CJAB CC[C@@H](C)c1ccc(OCC[C@@H]2CCCCN2)c(Cl)c1 42770820 PVSJATPAESKERT-HIFRSBDPSA-N 295.854 4.765 0 40 CJAB Fc1cccc(-c2nc3ccc(Cl)cc3s2)c1 73638932 MBNPHHVKABRMKO-UHFFFAOYSA-N 263.724 4.756 0 40 CJAB O=C(O)c1c(C(F)F)nc2ccccc2c1-c1ccccc1 96529293 KMIYDLVCLFDZRU-UHFFFAOYSA-N 299.276 4.538 0 40 CJAB Cc1cccc2c1cc(C(=O)O)n2CCC1CCCCC1 585267818 YXNNMFOYQOLZMD-UHFFFAOYSA-N 285.387 4.618 0 40 CJAB CC[C@@H](c1ccccc1)c1nc(-c2ccc(Cl)cc2)n[nH]1 642882551 KZZLDGYLOAQVAX-HNNXBMFYSA-N 297.789 4.667 0 40 CJAB COc1ccc(-c2cc3c(OC)cccc3s2)cc1 1398162 KSPMZOIHTPOBNW-UHFFFAOYSA-N 270.353 4.586 0 40 CJAB in-vitro Cc1ccc(NC(=O)C2c3ccccc3-c3ccccc32)cc1 1594319 BPLRPWHJTHWXJW-UHFFFAOYSA-N 299.373 4.746 0 40 CJAB Cc1ccc(CCC(=O)c2ccc(C)c(C)c2)c(C)c1 2517496 VXLMYJUTBVQSFZ-UHFFFAOYSA-N 266.384 4.736 0 40 CJAB Cc1ccc(CCC(=O)c2ccc(Cl)c(F)c2)c(C)c1 2517499 KHFQEPSTYJDQBA-UHFFFAOYSA-N 290.765 4.911 0 40 CJAB C[C@@]12C=CC[C@H]1[C@@H]1CC[C@H]3C[C@@H](O)CC[C@]3(C)[C@H]1CC2 4758337 KRVXMNNRSSQZJP-LOVVWNRFSA-N 274.448 4.556 0 40 CJAB biogenic,in-vitro CCCC[C@@H](CC)C(=O)Nc1ccc(F)c(Cl)c1 5466759 IIRJOABUBJFGOL-SNVBAGLBSA-N 271.763 4.634 0 40 CJAB c1ccc(Nc2nc(-c3cc4ccccc4o3)cs2)nc1 12551425 ZGUNLQXBNKQOKF-UHFFFAOYSA-N 293.351 4.695 0 40 CJAB C[C@H]1Cc2[nH]c3ccc(Br)cc3c2[C@H](C)C1 83729011 KEYAJXIJPKLVOM-RKDXNWHRSA-N 278.193 4.616 0 40 CJAB Cc1c2c(nc3ccccc13)CC[C@@H](c1ccc(O)cc1)C2 84068124 OFYGIRBNCIKCSN-OAHLLOKOSA-N 289.378 4.521 0 40 CJAB CCCCCC[C@H](NC)c1ccc(C(F)(F)F)cc1 95533196 GCICZNLKWWNPNR-AWEZNQCLSA-N 273.342 4.936 0 40 CJAB CCc1ccc(CC(=O)Nc2c(CC)cccc2CC)cc1 225089477 HQQSQBLBAAPLJD-UHFFFAOYSA-N 295.426 4.555 0 40 CJAB Cc1cc2nc(-c3cccc(Cl)c3)[nH]c2cc1C 494586 FJKIKUSEVUICTC-UHFFFAOYSA-N 256.736 4.500 0 40 CJAB CC(=O)c1cc(Cl)cc(Cl)c1OCc1ccccc1 545618 IWLRUGPIXNXJSM-UHFFFAOYSA-N 295.165 4.775 0 40 CJAB biogenic C[C@]12CC=CC[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@@H]12 2105657 ISJVDMWNISUFRJ-JAOLZEGWSA-N 272.432 4.764 0 40 CJAB biogenic C[C@@H]1C(=O)N(c2ccc3ccccc3c2)[C@H]1c1ccccc1 2173233 SCUJLUNUPFZCSY-IFXJQAMLSA-N 287.362 4.564 0 40 CJAB C[C@H]1CC[C@@](C)(COC(=O)/C=C/c2ccccc2)C1(C)C 3846137 DRXRWHPQFAJDFQ-NVPHKHGQSA-N 286.415 4.705 0 40 CJAB O=C(C[C@@H]1C[C@H]2CC[C@@H]1C2)Nc1ccc(Cl)cc1Cl 8341176 QNXWJNSEGNDGBD-AXFHLTTASA-N 298.213 4.758 0 40 CJAB O=C(C[C@H]1C=CCC1)Nc1ccc2c(c1)Cc1ccccc1-2 32739253 ATQYEGNNBBBSNI-AWEZNQCLSA-N 289.378 4.553 0 40 CJAB Cc1ccc(-c2nc3ccc(C)c(C)c3o2)cc1C 73639603 ZEBBXMZHVMKRRR-UHFFFAOYSA-N 251.329 4.728 0 40 CJAB CCSc1ccccc1C(=O)N[C@H](C)c1ccc(C)cc1 113958388 XHPUEIGCJMBKDC-CQSZACIVSA-N 299.439 4.598 0 40 CJAB CC(C)N1c2cc(Cl)c(C(=O)O)cc2[C@H](C)CC1(C)C 260725581 YIHFITOLQYQGDQ-SNVBAGLBSA-N 295.810 4.539 0 40 CJAB CC(C)C(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F 575242752 GSQAANJLCFZYLT-UHFFFAOYSA-N 284.199 4.563 0 40 CJAB CC[C@H](C)C(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F 575360552 IUSIVMSQTGIFDE-ZETCQYMHSA-N 298.226 4.953 0 40 CJAB CC(C)=CC[C@]1(C)C(=O)N(c2ccccc2)c2ccccc21 1016600 ZQLUIDSSOWIHJX-FQEVSTJZSA-N 291.394 4.979 0 40 CJAB c1ccc(-c2nnc(-c3ccc4ccccc4c3)o2)cc1 1506332 PFFNHKOLVBEBJN-UHFFFAOYSA-N 272.307 4.557 0 40 CJAB CC1=C[n+]2ccccc2Sc2c1ccc1ccccc21 1653686 QJFCJFXYVYHLDL-UHFFFAOYSA-N 276.384 4.610 0 40 CJAB CC(C)Sc1ccccc1C(=O)NC(C(C)C)C(C)C 8049315 ZDJZHVOEEWJJJI-UHFFFAOYSA-N 293.476 4.598 0 40 CJAB Cc1cc(C)cc(Oc2ccc(N)c(C(F)(F)F)c2)c1 14630388 KFOFZBUHKRJHLD-UHFFFAOYSA-N 281.277 4.697 0 40 CJAB CC(C)c1cccc(NC(=S)Nc2ccc(F)cc2)c1 16243478 GFMUOUPUWMZKFD-UHFFFAOYSA-N 288.391 4.758 0 40 CJAB Cc1cccc(NC(=O)[C@@H](C)Oc2ccccc2C(C)C)c1 44901175 ITSHSNSVZFHSGL-OAHLLOKOSA-N 297.398 4.524 0 40 CJAB O=C(O)c1ccc(-c2ccc(-c3ccc(F)cc3)o2)s1 96191074 JKHRYGMETPRLTE-UHFFFAOYSA-N 288.299 4.512 0 40 CJAB CC(C)(C)CC(=O)c1ccc(Cl)c(C(F)(F)F)c1 575361231 UFBPKGYFFZJNLF-UHFFFAOYSA-N 278.701 4.978 0 40 CJAB CN1/C(=C/C=C2/C=Nc3ccccc32)Sc2ccccc21 585672793 CLFQVVCJSPDMJD-OPSIFPOWSA-N 290.391 4.869 0 40 CJAB Cc1c(-c2ccccc2)nc2sc3c(c2c1N)CCCC3 184441 JIFKVRPMGDWZAD-UHFFFAOYSA-N 294.423 4.733 0 40 CJAB CCCCC(=O)O[C@H]1CCCC[C@H]1C1CCCCC1 1608740 CBHVYGKSGYRLRN-HOTGVXAUSA-N 266.425 4.859 0 40 CJAB Cc1ccc(NC(=O)/C=C/c2ccc(C(C)(C)C)cc2)cc1 6275252 MENIJXFBETWLNO-NTEUORMPSA-N 293.410 4.944 0 40 CJAB CC(C)c1nc(=S)c2c3c(sc2[nH]1)C[C@H](C)CC3 13483199 UVTNGIQPPOXRIL-MRVPVSSYSA-N 278.446 4.602 0 40 CJAB O=C(Nc1ccc(S)cc1)c1ccc(Cl)c(Cl)c1 16428507 FZGDQKROSKZZJO-UHFFFAOYSA-N 298.194 4.534 0 40 CJAB Fc1ccc(CNc2ccc(Cl)c(Cl)c2)cc1 21010565 IXMMFUMVGXKTGY-UHFFFAOYSA-N 270.134 4.745 0 40 CJAB C(=C1\CCC[C@H]2C1=NN[C@H]2c1ccccc1)\c1ccccc1 38204440 JTEFFYZPNKMRDZ-KHCHXBIHSA-N 288.394 4.571 0 40 CJAB Cc1ccc(-c2csc(Nc3ncccc3C)n2)cc1C 67321707 SYETYBCNYZELIV-UHFFFAOYSA-N 295.411 4.874 0 40 CJAB Cc1ccc(OCc2ccc(Br)cc2)c(C)c1 70236357 BOZRNHMEEJKZMG-UHFFFAOYSA-N 291.188 4.645 0 40 CJAB Cc1cc(NC(=S)Nc2cccc(C)c2C)ccc1F 71760585 IOBLUJZHIOWCKR-UHFFFAOYSA-N 288.391 4.560 0 40 CJAB Cc1ccc2[nH]c(=S)c(Cc3ccccc3)cc2c1 90397115 LBQZIFIGOFGGSA-UHFFFAOYSA-N 265.381 4.797 0 40 CJAB CCNc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 224858160 RLDUCCBLRQLDNF-UHFFFAOYSA-N 255.405 4.586 0 40 CJAB CNc1ccc2oc(-c3ccc(C(C)C)cc3)nc2c1 226270153 WDWRJCDNVPCZGI-UHFFFAOYSA-N 266.344 4.660 0 40 CJAB CC(C)[C@H]1CC[C@H](C)c2cnn(-c3ccccc3)c21 387840 QUUFXVHYBIEYPC-DZGCQCFKSA-N 254.377 4.509 0 40 CJAB CC[n+]1c(C)sc2cc(Cl)c(-c3ccccc3)cc21 1726628 OBMZBHRLSHSVHS-UHFFFAOYSA-N 288.823 4.838 0 40 CJAB CCCC(=O)Nc1ccc(Oc2cccc(C)c2)cc1 3342640 XJJDGSHOACRUEP-UHFFFAOYSA-N 269.344 4.526 0 40 CJAB Clc1cccc(Nc2ncnc3sccc23)c1Cl 3418674 CSNXVRMKGLUTPT-UHFFFAOYSA-N 296.182 4.742 0 40 CJAB CC(C)c1ccc(/C=C2\Sc3ccccc3NC2=O)cc1 12367945 RMDHMPRDBCENLC-BOPFTXTBSA-N 295.407 4.895 0 40 CJAB O=C(c1c(Cl)cccc1Cl)C(Cl)(Cl)Cl 307721273 QGEZPMGUHZLSOK-UHFFFAOYSA-N 292.376 4.546 0 40 CJAB COc1ccc(N[C@H](Cc2ccccc2)c2ccco2)cc1 209389 KXPLEYALQFCFHR-GOSISDBHSA-N 293.366 4.684 0 40 CJAB CCOc1cccc(C(=O)Nc2ccccc2[C@@H](C)CC)c1 569011 COVMHSGVUZKJFX-AWEZNQCLSA-N 297.398 4.851 0 40 CJAB O=C(O)CCCc1ccc(C2CCCC2)c2ccccc12 1661408 JTJULEUVNXHYQU-UHFFFAOYSA-N 282.383 4.905 0 40 CJAB CC(=O)Nc1c(Cl)cc2c(c1Cl)Cc1ccccc1-2 1724338 ZYBARDNMBLMCAC-UHFFFAOYSA-N 292.165 4.523 0 40 CJAB CN1[C@@H](c2c[nH]c3ccccc23)c2ccccc2CC1(C)C 2114813 LRZPPEUVFWBKJN-LJQANCHMSA-N 290.410 4.524 0 40 CJAB biogenic Cc1ccc(/C=C/c2nc3ccccc3s2)s1 4018798 ZUYVBHYVAUAAQA-CMDGGOBGSA-N 257.383 4.837 0 40 CJAB C[C@@]1(O)C(c2ccccc2)=C(c2ccccc2)c2ccccc21 4416651 FFHSTWUJRPTNQY-QFIPXVFZSA-N 298.385 4.867 0 40 CJAB CC(=O)O[C@H](C)[C@]1(C)CC[C@@H]2CCCC(C)(C)[C@@H]2C1 4538029 JXUFWFKHIKXYRV-DUFGSWQCSA-N 266.425 4.571 0 40 CJAB CCCCCOc1ccc(C(=O)O)cc1OCCCCC 5419177 PDMYKAFCDWAAID-UHFFFAOYSA-N 294.391 4.523 0 40 CJAB Fc1cccc(SCc2cccc(Cl)c2)c1 95733261 RORARHHDMIZESY-UHFFFAOYSA-N 252.741 4.771 0 40 CJAB CCOc1ccc(Cl)cc1CNc1ccccc1C 409120272 YWCFQHUSCAPECI-UHFFFAOYSA-N 275.779 4.659 0 40 CJAB Fc1cccc(CSc2ccc(Br)cc2)c1 409179030 OXCDASNFEWQPSE-UHFFFAOYSA-N 297.192 4.881 0 40 CJAB CCCC[C@@H](CC)C(=O)Nc1nc2ccc(C)cc2s1 2086439 JZFXKSQJRNXSJI-GFCCVEGCSA-N 290.432 4.760 0 40 CJAB CC1=CC[C@H]([C@H]2OC[C@H]3[C@H](C)[C@@H]2C(C)=C[C@H]3C)CC1 4027119 VTXVEGAHFHYVAS-FYBLVZLKSA-N 260.421 4.596 0 40 CJAB CCCCc1ccc(C(=O)c2ccc(F)c(F)c2)cc1 4242242 PRQKSSOAHRWKSW-UHFFFAOYSA-N 274.310 4.538 0 40 CJAB CC(C)C(=O)Oc1ccc(-c2nc3ccccc3s2)cc1 5001125 SAVRUJHSKFYOMO-UHFFFAOYSA-N 297.379 4.525 0 40 CJAB Cc1cc(/C=C/c2nc3ccccc3s2)cc(C)c1O 5130130 MJPMYVNJESPTOG-BQYQJAHWSA-N 281.380 4.789 0 40 CJAB CC(=O)c1ccc(Oc2cccc(C(C)C)c2)cc1 19230976 VXQRINFVRMXODA-UHFFFAOYSA-N 254.329 4.805 0 40 CJAB COc1ccc(Nc2nc3ccccc3s2)cc1Cl 20303639 JKWBQJJQRHAFDQ-UHFFFAOYSA-N 290.775 4.702 0 40 CJAB O=C(Nc1ccccc1O)c1ccc(C2CCCCC2)cc1 32855797 UCCLLHHODIYYEQ-UHFFFAOYSA-N 295.382 4.692 0 40 CJAB CC[C@@H](NC(=S)Nc1ccccc1)c1ccc(C)cc1C 39968975 KNACWLBLADVORA-QGZVFWFLSA-N 298.455 4.741 0 40 CJAB Cc1ccc(CNCc2ccccc2Oc2ccccc2)o1 63319290 GQSPTGYIQSDHKG-UHFFFAOYSA-N 293.366 4.670 0 40 CJAB CC[C@@H](C)c1ccc(NC(=O)[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1 100562714 PKBMSDDZEBWROC-GKLJAUDBSA-N 271.404 4.575 0 40 CJAB CC12CC3(C)SC(C)(CC(C)(S1)S2)S3 1679680 VTPKTISKUWRQMT-UHFFFAOYSA-N 264.506 4.605 0 40 CJAB CCCCc1ccc(CC(=O)c2ccc(OCC)cc2)cc1 2273068 RKVFSTKYHYNWRE-UHFFFAOYSA-N 296.410 4.853 0 40 CJAB CCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 2563002 HJKAXJBZYISPAD-XSYGEPLQSA-N 298.426 4.511 0 40 CJAB CCC[C@@H]1O[C@](C)(c2ccc(Cl)cc2)OC[C@@H]1CC 4727159 SFHQZKIHEADXSW-VBNZEHGJSA-N 282.811 4.754 0 40 CJAB C[C@]12CCCC[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)C(=O)CC[C@H]12 5359837 YJDYCULVYZDESB-WZDWFBNESA-N 274.448 4.988 0 40 CJAB C(=C\c1ccccn1)\c1ccc(/C=C/c2ccccn2)cc1 8652900 WQOWWVOKDZZKCN-HEEUSZRZSA-N 284.362 4.817 0 40 CJAB Cc1c(Cl)cccc1NCc1cccc2[nH]ccc12 15423617 KYNTYZFDXSPRAE-UHFFFAOYSA-N 270.763 4.742 0 40 CJAB C[C@H](Nc1ccc(Br)cc1)c1cccs1 19923085 LJFRJQHEDYKQQN-VIFPVBQESA-N 282.206 4.684 0 40 CJAB CCOc1ccccc1-c1ccc(Br)cc1 95730499 TXAMWIOBPWCGJT-UHFFFAOYSA-N 277.161 4.515 0 40 CJAB Cc1cc(Cl)ccc1C(=O)c1cccc(Cl)c1 95916479 HTTBSCURMUGWEQ-UHFFFAOYSA-N 265.139 4.533 0 40 CJAB CC(C)Cc1ccc([C@H](C)C(=O)OC2CCCCC2)cc1 363606 KTWOZIWXNPWIOY-HNNXBMFYSA-N 288.431 4.865 0 40 CJAB CC[C@@H]1Nc2ccccc2[C@@H](Nc2ccccc2)[C@@H]1C 500766 OZEMBMIHOJYMLU-SKDZVZGDSA-N 266.388 4.680 0 40 CJAB Cc1ccc(C(=O)CCc2ccc(Cl)cc2)cc1C 2517288 DGVOAUOQIAEORW-UHFFFAOYSA-N 272.775 4.772 0 40 CJAB CCC[C@@H]1O[C@](C)(CCc2ccccc2)OC[C@H]1CC 4726140 DUDOGANQURVGFE-FGTMMUONSA-N 276.420 4.577 0 40 CJAB Cc1ccc(C)n1C1c2ccccc2Oc2ccccc21 4769075 OFIUEIIKBVLHPT-UHFFFAOYSA-N 275.351 4.848 0 40 CJAB Cc1ccc(C)c(-c2ccc(=S)n(-c3ccccc3)n2)c1 5750621 OENIKGDIXOXTRH-UHFFFAOYSA-N 292.407 4.886 0 40 CJAB CCCCCCNC(=O)Nc1cc(Cl)cc(Cl)c1 6050868 QSKKMJKTFBGVNC-UHFFFAOYSA-N 289.206 4.695 0 40 CJAB C[C@H](C(=O)Nc1cccc2ccccc12)c1ccccc1 9879727 JWXWMVYCCMLAIU-AWEZNQCLSA-N 275.351 4.582 0 40 CJAB Cc1cccc(C)c1NC(=O)Cc1ccc2ccccc2c1 15992570 INCPFOHQVSDHKP-UHFFFAOYSA-N 289.378 4.638 0 40 CJAB Cc1cc(N)c2nc(-c3ccc(-c4ccccc4)cc3)cn2c1 19775855 AXDKKEXLPGTBCG-UHFFFAOYSA-N 299.377 4.559 0 40 CJAB Cc1nc(-c2ccc(NCc3ccc(Cl)cc3)cc2)co1 37020306 MNGXRXVWDJXNSP-UHFFFAOYSA-N 298.773 4.916 0 40 CJAB Cc1ccccc1-c1nc2c(Cl)cccc2s1 45920846 YZQBWSGRRQGQSZ-UHFFFAOYSA-N 259.761 4.925 0 40 CJAB Cc1ccc([C@@H](C)NC(=O)Nc2ccc(C(C)C)cc2)o1 48354354 XMFSHETXYHUPOK-CYBMUJFWSA-N 286.375 4.594 0 40 CJAB CCCN1CCCC[C@@H]1c1ccc(Oc2ccccc2)nc1 72212157 UFZJGQYPFBPZCR-GOSISDBHSA-N 296.414 4.811 0 40 CJAB C[C@@H](C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1 85423517 WCQIVJRSNIPYCX-SNVBAGLBSA-N 294.181 4.736 0 40 CJAB CCCc1ccc(OC(=O)[C@H]2CC[C@H](CC)CC2)cc1 100003819 LFXKFSDNOXENFP-FZNQNYSPSA-N 274.404 4.761 0 40 CJAB CCCCCCNC(=O)O[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C 221960898 OLZHTZBRGAQXKS-CKEIUWERSA-N 281.440 4.508 0 40 CJAB O=C(c1cc(C(F)(F)F)ccc1C(F)(F)F)C1CCC1 575360727 LGBSOYAZGFFXAF-UHFFFAOYSA-N 296.210 4.707 0 40 CJAB Clc1cccc(-c2nc(Cl)c3ccccc3n2)c1 145943 PBCSQZWCUAORPS-UHFFFAOYSA-N 275.138 4.604 0 40 CJAB O=C(Nc1ccc2ccccc2c1)c1cc2ccccc2o1 264067 YASDGMDBKKJGGY-UHFFFAOYSA-N 287.318 4.838 0 40 CJAB CCOP(=O)(OCC)[C@@H]1C[C@@H](C(C)C)CC[C@@H]1C 5081046 REXGYHOBBJKDRC-MELADBBJSA-N 276.357 4.713 0 40 CJAB CCCCC(=O)Nc1ccc(-c2nc3ccccc3o2)cc1 11914904 GQFMMNUMDUOSDH-UHFFFAOYSA-N 294.354 4.624 0 40 CJAB CC1(C)OC(=O)Nc2ccc(-c3ccccc3Cl)cc21 13491402 MGCPANQAGXWBFT-UHFFFAOYSA-N 287.746 4.804 0 40 CJAB CNCC[C@H](Oc1cccc2ccccc12)c1ccsc1 13588085 GMHDOCXPDYDKOR-KRWDZBQOSA-N 297.423 4.631 0 40 CJAB in-vitro Oc1ccc(-c2cc(C(F)(F)F)ccc2Cl)cc1 13840642 HZWZIOGNENBMBF-UHFFFAOYSA-N 272.653 4.731 0 40 CJAB CCOc1ccc(/C=C\c2ccc(OCC)cc2)cc1 17289616 WPOMWAWPFBPBFK-WAYWQWQTSA-N 268.356 4.654 0 40 CJAB Cc1ccc(NC(=O)[C@H]2CCCc3ccccc32)c(Cl)c1 24833164 UYBPVFMDQWIQTP-HNNXBMFYSA-N 299.801 4.707 0 40 CJAB Nc1cccc(-c2ccccc2C(F)(F)F)c1Cl 95836352 MZUSHHVUWWMCIQ-UHFFFAOYSA-N 271.669 4.608 0 40 CJAB S=C(NC1CCCCC1)C12CCC3C[C@H](C[C@@H](C3)C1)C2 100311949 UZLDAVJZPYZHOE-NWPKHEMWSA-N 291.504 4.843 0 40 CJAB CCc1ccc2oc(-c3cccc(-n4cccc4)c3)nc2c1 226281019 XEBMIUVZVUNYOL-UHFFFAOYSA-N 288.350 4.848 0 40 CJAB O=[N+]([O-])/C=C\c1ccc(-c2cccc(Cl)c2Cl)o1 409071737 LCVYGQCNEAXWGR-SREVYHEPSA-N 284.098 4.501 0 40 CJAB CCc1cccc(N[C@@H](C)c2sc(CC)nc2C)c1 537406502 JPCLMBLRGHFQFY-NSHDSACASA-N 274.433 4.749 0 40 CJAB CSc1ccccc1CCC(=O)c1ccc(Cl)cc1 2516610 NEBKOZTXQNNIAZ-UHFFFAOYSA-N 290.815 4.877 0 40 CJAB Cc1ccc(C)c(NC(=O)CCc2ccc(C(C)C)cc2)c1 10338384 KYWMGOLDJMKYPJ-UHFFFAOYSA-N 295.426 4.998 0 40 CJAB Cc1cc2ncc(-c3cc4ccccc4o3)nc2cc1C 16284177 XXUZMEWWQDGJJU-UHFFFAOYSA-N 274.323 4.660 0 40 CJAB Cc1cccc(NC(=O)Nc2ccccc2C(F)(F)F)c1 16349697 IGHYVQQOEYQPMI-UHFFFAOYSA-N 294.276 4.658 0 40 CJAB C(=C1/CCc2cc3ccccc3nc21)\c1ccccc1 17047057 YTSWLKWYRVTRMW-VBKFSLOCSA-N 257.336 4.722 0 40 CJAB O=C(C[C@H]1C=CCC1)Nc1ccc2c(c1)-c1ccccc1C2 27760170 CAVPUGSUDZTTIH-AWEZNQCLSA-N 289.378 4.553 0 40 CJAB Cc1cccc2nc(-c3cccc(Br)c3)oc12 62559699 YHJVQNYEPNLTQC-UHFFFAOYSA-N 288.144 4.566 0 40 CJAB Cc1cc(N)cc2nc(-c3cc(Cl)ccc3Cl)oc12 70461459 ITZBMOPFOXGOGE-UHFFFAOYSA-N 293.153 4.692 0 40 CJAB Fc1cc(F)cc(SCc2ccc(F)c(F)c2)c1 95733609 IBNPPCAGRMHREQ-UHFFFAOYSA-N 272.266 4.535 0 40 CJAB C[C@@H](CC(=O)c1cccc(F)c1F)CC(C)(C)C 165702692 PPOFGFGFYYQNNS-JTQLQIEISA-N 254.320 4.610 0 40 CJAB CC(C)C[C@H](N)C1(c2ccc3ccccc3c2)CCC1 1772714920 FJFPTPRIMYYLLH-SFHVURJKSA-N 267.416 4.635 0 40 CJAB CCC[C@H](C(=O)Nc1cc(C)ccc1C)c1ccccc1 3338192 IAGBNPNNKABYNP-KRWDZBQOSA-N 281.399 4.826 0 40 CJAB Cc1ccc(O)c([C@H](Cc2ccccc2)c2ccc(C)o2)c1 5542840 YIHMEFFOTFJJAU-SFHVURJKSA-N 292.378 4.977 0 40 CJAB biogenic Clc1ccc(-c2ccc(CNC3CCCC3)o2)cc1 7524592 VVVHEZNSANFLFC-UHFFFAOYSA-N 275.779 4.632 0 40 CJAB Oc1ccc(-c2nc(-c3ccc(Cl)s3)cs2)cc1 8297565 CLVUMVQORKSYCC-UHFFFAOYSA-N 293.800 4.898 0 40 CJAB c1coc([C@H]2Nc3c(ccc4ccccc34)[C@@H]3OCC[C@@H]23)c1 13712913 MTKYIPYNZIGFMJ-SNRMKQJTSA-N 291.350 4.677 0 40 CJAB CCc1ccccc1NC(=S)Nc1c(C)cc(C)cc1C 13788880 KSWAUBUWNNIDAJ-UHFFFAOYSA-N 298.455 4.983 0 40 CJAB CC(C)c1ccccc1NC(=O)c1ccc(Cl)cc1F 15580213 XSEVBCNJTTYDQS-UHFFFAOYSA-N 291.753 4.855 0 40 CJAB COc1ccc2[nH]c(-c3ccccc3)cc(=S)c2c1 41105096 NSNHXZOLNPBISI-UHFFFAOYSA-N 267.353 4.573 0 40 CJAB Fc1cccc(Cl)c1-c1nc2ccnc(Cl)c2s1 96029303 QOXZAMDPXZHSAT-UHFFFAOYSA-N 299.157 4.804 0 40 CJAB CCCCCCNC(=O)O[C@@H]1C[C@@H]2CC[C@]1(C)C2(C)C 100994602 OLZHTZBRGAQXKS-VBQJREDUSA-N 281.440 4.508 0 40 CJAB Cc1cccc(C)c1OC(=S)Oc1c(C)cccc1C 1662646 UZKXELGWBBZABJ-UHFFFAOYSA-N 286.396 4.663 0 40 CJAB C(=C/c1ccccc1)\CSc1nc2ccccc2o1 2665594 MJAISNPCHCLOFR-RMKNXTFCSA-N 267.353 4.633 0 40 CJAB OC1=C2C=Nc3ccccc3N=C2C[C@@H](c2cccs2)C1 4413858 ORZFLYMULZTBHX-LLVKDONJSA-N 294.379 4.926 0 40 CJAB O=C(c1ccccc1)[C@H]1[C@H]2CC[C@H](C2)[C@@H]1c1ccccc1 4543092 KNPCOZLCCIYATA-XWSJACJDSA-N 276.379 4.699 0 40 CJAB CC/C=C/C=C/CCCCCCCCOC(C)=O 5761860 RFEQLTBBKNKGGJ-YTXTXJHMSA-N 252.398 4.803 0 40 CJAB CC[C@H]1CCCCN1[P@](=O)(c1ccc(C)o1)C(C)(C)C 6271828 CVPWJVZGSQODKP-XOBRGWDASA-N 297.379 4.554 0 40 CJAB Fc1ccc(-c2csc(/C=C/c3cccnc3)n2)cc1 12608789 HYQFUWHALISHHE-FPYGCLRLSA-N 282.343 4.515 0 40 CJAB C[C@@]12CCC[C@H]1[C@@H]1CC[C@@H]3C[C@@H](O)CC[C@]3(C)[C@H]1CC2 13512021 DJTOLSNIKJIDFF-KYQPOWKGSA-N 276.464 4.780 0 40 CJAB in-vitro Oc1cccc2ccc(/C=C/C=C/c3ccccc3)nc12 16450869 PXLZIBHUSAHXBE-HINBXAKRSA-N 273.335 4.667 0 40 CJAB C[C@H](N[C@H](C)c1ccco1)c1ccc(-c2ccncc2)cc1 89904936 MOZVILZANQEPJC-LSDHHAIUSA-N 292.382 4.753 0 40 CJAB Fc1cc(F)cc(SCc2cccc(Cl)c2)c1 95733646 OBRWQLPLKJBJPL-UHFFFAOYSA-N 270.731 4.911 0 40 CJAB CC[C@H](C)c1ccccc1NC(=O)/C=C/c1ccccc1 568634 NIKRYGGFTKTKFK-BUYIWHAFSA-N 279.383 4.852 0 40 CJAB CCN(C(=S)Nc1cccc(C)c1C)C1CCCCC1 2659668 QKTQHZHWXBKUAL-UHFFFAOYSA-N 290.476 4.655 0 40 CJAB O=C(c1ccccc1)c1c[nH]cc1-c1ccc(Cl)cc1 4091274 SHLIBZOTDXEQES-UHFFFAOYSA-N 281.742 4.566 0 40 CJAB N[C@H](Cc1ccccc1)c1ccc2c(c1)Cc1ccccc1-2 6580771 NINZEDQGBDOFMW-OAQYLSRUSA-N 285.390 4.500 0 40 CJAB CCc1ccc(NC(=O)CCSCc2ccccc2)cc1 7685348 MDPBDOOWAPQMMK-UHFFFAOYSA-N 299.439 4.511 0 40 CJAB Cc1ccc(NC(=O)c2cc3cc(Cl)ccc3o2)c(C)c1 8007295 UGIFXSJTUHYOHA-UHFFFAOYSA-N 299.757 4.955 0 40 CJAB C=C1c2cc(CC)ccc2NC(=O)N1c1ccc(C)cc1 8971414 MDRUCHPCYICQLZ-UHFFFAOYSA-N 278.355 4.580 0 40 CJAB aggregator Cc1ccc([S@@](=O)/C(F)=C\CCc2ccccc2)cc1 33347514 JQYYXKQSFWGZJR-MESSXYGASA-N 288.387 4.546 0 40 CJAB CC(C)c1ccc(C(=O)CCc2ccccc2)cc1 37409577 CNZNZQJLVDYRKU-UHFFFAOYSA-N 252.357 4.626 0 40 CJAB Cc1n[nH]c2nc3cc(Cl)ccc3c(-c3ccccc3)c12 95116098 OXLDWZHLPJWPSN-UHFFFAOYSA-N 293.757 4.740 0 40 CJAB COc1ccc2cc(C(=O)c3ccc(Cl)cc3)ccc2c1 95917109 ZZRZITVOGSERDN-UHFFFAOYSA-N 296.753 4.733 0 40 CJAB CC[C@@H](c1ccccc1)[C@@H]1CCCN1C(=O)/C=C(\C)C1CC1 98055592 VMJBYPPISLKJBZ-YSSXYYCGSA-N 297.442 4.528 0 40 CJAB CCC(=C(CC)c1ccc(O)cc1)c1ccc(O)cc1 1857524536 RGLYKWWBQGJZGM-UHFFFAOYSA-N 268.356 4.829 0 40 CJAB c1ccc(-c2cc(-c3ccccc3)cc(C3CNC3)c2)cc1 1857794067 HIBUEOLVBFXVFX-UHFFFAOYSA-N 285.390 4.707 0 40 CJAB O=C(c1ccccc1)c1cc2cc3ccccc3nc2s1 4053814 SDWDPUIMIOITGR-UHFFFAOYSA-N 289.359 4.681 0 40 CJAB Cc1cc2c(cc1C)CN(c1cccc3ccccc13)C2 5337073 SLOHDTYFGGRICE-UHFFFAOYSA-N 273.379 4.977 0 40 CJAB CCN(CC)c1ccc(NCc2ccc(Cl)cc2)cc1 5615551 ORUOFTQRHQYLIH-UHFFFAOYSA-N 288.822 4.798 0 40 CJAB CSc1cccc(Nc2nc3ccccc3s2)c1 20305684 ZDFIXTIHQLSOMD-UHFFFAOYSA-N 272.398 4.762 0 40 CJAB C[C@H](NC1CCCCC1)C12CC3CC(CC(C3)C1)C2 21062442 WBANHPOSJCKSNP-IILDEKEXSA-N 261.453 4.514 0 40 CJAB Clc1cccc(OCc2cccnc2Cl)c1Cl 52724798 MCYJLXKAIKYCCL-UHFFFAOYSA-N 288.561 4.621 0 40 CJAB CSc1cccc(C(=O)c2cc(Cl)cc(Cl)c2)c1 95917203 JRKKANMUMDCKAC-UHFFFAOYSA-N 297.206 4.946 0 40 CJAB CC(C)(C)c1ccc2oc(Cc3ccccc3F)nc2c1 199797482 GUWZADDPAFQYMF-UHFFFAOYSA-N 283.346 4.855 0 40 CJAB Nc1ccc(Oc2cccc3ccccc23)cc1Cl 216780415 VNJSWRSPGZITGR-UHFFFAOYSA-N 269.731 4.868 0 40 CJAB CCCC[C@@](CCc1ccccc1)(C(=O)O)c1ccccc1 1592707 UJTIMNHOAZVPNL-FQEVSTJZSA-N 296.410 4.832 0 40 CJAB CCCCN(C(=O)c1ccccc1OCC)c1ccccc1 1687360 REAVUBXWVGSDKK-UHFFFAOYSA-N 297.398 4.532 0 40 CJAB CCCn1c2sc(C)nc2c2cc(C)cc(C)c21 2218660 SNCCHDCTMMFPKF-UHFFFAOYSA-N 258.390 4.586 0 40 CJAB Cc1ccc(CCC(=O)c2cc(F)c(F)c(F)c2)cc1C 2517674 YWYDQZCNJKGHEH-UHFFFAOYSA-N 292.300 4.536 0 40 CJAB O=C(CCc1cc(F)c(F)c(F)c1)c1cccc(Cl)c1 2517851 JWXYXQSUNHLGLD-UHFFFAOYSA-N 298.691 4.573 0 40 CJAB COc1ccc(Cl)cc1NC(=O)CCC1CCCCC1 2651402 UYUPRSAGRFEFCM-UHFFFAOYSA-N 295.810 4.648 0 40 CJAB Cc1ccc2c(Cl)c(C(=O)NC3CCCC3)sc2c1 2737891 PJGNABYIKHTCGA-UHFFFAOYSA-N 293.819 4.536 0 40 CJAB C1CCC(C2OC(C3CCCC3)OC(C3CCCC3)O2)C1 4513174 RAKBRMKTYLZZDF-UHFFFAOYSA-N 294.435 4.599 0 40 CJAB S=c1[nH]cc(-c2ccc(Cl)cc2)n1-c1ccccc1 6923405 ZUHUPNVZKHINMK-UHFFFAOYSA-N 286.787 4.855 0 40 CJAB Cc1ccc(Cl)cc1NCc1ccc2c(c1)C[C@H](C)O2 10299552 PIHOWBZJRZQVJE-LBPRGKRZSA-N 287.790 4.584 0 40 CJAB CCc1ccccc1NC(=O)C1(c2cccs2)CCCC1 12157734 YJKKYXHFTUNORP-UHFFFAOYSA-N 299.439 4.761 0 40 CJAB Cc1ccc([C@@H](NC(=O)CC(C)C)c2ccccc2)cc1C 12775584 ZFNBQMZABFOXJX-FQEVSTJZSA-N 295.426 4.555 0 40 CJAB Cc1cccc(Oc2ccc(C(F)(F)F)cc2N)c1C 14629481 JTFMQUIVWKKZIP-UHFFFAOYSA-N 281.277 4.697 0 40 CJAB Fc1nc(F)c(F)c(Oc2ccc3ccccc3c2)c1F 24618023 IQMSGKFDMOQXER-UHFFFAOYSA-N 293.219 4.584 0 40 CJAB S=c1ccc(-c2ccc(C3CCCCC3)cc2)n[nH]1 40478855 TWCOYFUVPWWUAY-UHFFFAOYSA-N 270.401 4.854 0 40 CJAB CCCc1ccc(-c2ccc(C(=O)CC)cc2)cc1 109774643 ORLWMTCKGASYKW-UHFFFAOYSA-N 252.357 4.899 0 40 CJAB Cc1cc(OCc2ccccc2)ccc1C(=O)C1CCCC1 382712010 ZNGDVMNIVIBSNZ-UHFFFAOYSA-N 294.394 4.947 0 40 CJAB Nc1ccc(C2c3ccccc3Oc3ccccc32)cc1 4707255 BQZSDBAYXAUODK-UHFFFAOYSA-N 273.335 4.555 0 40 CJAB CCN(C)c1ccc(C(=O)Nc2cccc(C(C)C)c2)cc1 58169174 HGPNYHMFSJOQFI-UHFFFAOYSA-N 296.414 4.518 0 40 CJAB CC(C)(C)c1ccc2c(c1)N[C@H](c1ccc(F)cc1)CO2 96531369 SZQSYGDPPLJALG-INIZCTEOSA-N 285.362 4.669 0 40 CJAB CC[C@H](C)Oc1ccc2c(c1)c(C=O)c(C)n2C(C)C 223754813 YFWFEOGGEIHGPD-LBPRGKRZSA-N 273.376 4.520 0 40 CJAB O=C(CCC1CCCC1)c1cc(Br)cs1 300738604 HVDWISHJBJMWOM-UHFFFAOYSA-N 287.222 4.664 0 40 CJAB Cc1cc(C(=O)C2CCCCC2)cc(C)c1Cl 575357547 KOZMNDZZMAJYFO-UHFFFAOYSA-N 250.769 4.720 0 40 CJAB CN[C@H]1C[C@H](c2ccc(Cl)c(Cl)c2)c2ccccc21 1565 SVFXPTLYMIXFRX-CJNGLKHVSA-N 292.209 4.790 0 40 CJAB biogenic,in-man CCc1ccccc1NC(=O)c1ccc(Cl)c(Cl)c1 41795 PAUMNFGNDJGJGP-UHFFFAOYSA-N 294.181 4.808 0 40 CJAB Cc1ccc(-c2csc(Nc3ccccc3)n2)cc1 296033 RWOPETGDNLAINE-UHFFFAOYSA-N 266.369 4.862 0 40 CJAB biogenic CSc1nc(Sc2ccccc2)c2ccccc2n1 1392721 USQDUVMGYXEQIR-UHFFFAOYSA-N 284.409 4.503 0 40 CJAB Clc1ccc(Cc2ccc(Br)cc2)cc1 1627144 OBOCHBYNINNMQI-UHFFFAOYSA-N 281.580 4.693 0 40 CJAB CC(C)c1ccccc1NC(=O)CCCc1ccccc1 4666294 QIKVMNCUUMINBV-UHFFFAOYSA-N 281.399 4.771 0 40 CJAB C[C@@H](Oc1ccc(Cl)cc1)n1ccc2ccccc21 5336193 JSAADEYFJJBKTM-GFCCVEGCSA-N 271.747 4.892 0 40 CJAB CC[C@H](C(=O)O)C1=C(c2ccccc2)CCc2ccccc21 6001853 CGDYNXMPFQQIFG-INIZCTEOSA-N 292.378 4.654 0 40 CJAB Cc1c(Cl)cccc1-c1ccc(CNCC(C)C)o1 7539005 LMIZEMNMIGRGSJ-UHFFFAOYSA-N 277.795 4.654 0 40 CJAB COc1ccc(NCc2cc(Cl)cc(Cl)c2)cc1 19737709 BTCAOUFYSDVTHB-UHFFFAOYSA-N 282.170 4.614 0 40 CJAB O=C(CCCc1cccs1)Nc1cccc(Cl)c1F 21354588 QHCVFVLJCAICML-UHFFFAOYSA-N 297.782 4.502 0 40 CJAB CCc1ccc(-c2csc(-c3ccco3)n2)s1 25204727 GMUKUZBZDHZRAS-UHFFFAOYSA-N 261.371 4.694 0 40 CJAB CC(C)C(=O)Nc1ccc(-c2cc3ccccc3o2)cc1 27794154 LXRVAPONGCUNCU-UHFFFAOYSA-N 279.339 4.694 0 40 CJAB Cc1cccc(N[C@@H](C)C(=O)Nc2ccccc2C(C)C)c1 32175011 IWVRIMAKDDSTFV-HNNXBMFYSA-N 296.414 4.558 0 40 CJAB CC[C@@H](NC(=O)/C=C/c1ccc(C)cc1)c1ccc(C)cc1 44884340 DRIIBEXYJHFGIK-FIIODCPWSA-N 293.410 4.584 0 40 CJAB CC(C)Cc1ccc([C@@H](C)C(=O)c2cccs2)cc1 165841 JEZIDUYKLDSRDT-CYBMUJFWSA-N 272.413 4.933 0 40 CJAB COc1ccc(-c2n[nH]c3c2[C@@H](C)CC[C@@H]3C(C)C)cc1 387847 KGHOBCMCJCYPTD-SWLSCSKDSA-N 284.403 4.722 0 40 CJAB Cc1nc2c(Cl)cc(Cl)c(Cl)c2s1 1711783 KAULRGIRYZIARD-UHFFFAOYSA-N 252.553 4.565 0 40 CJAB CCOP(=O)(OCC)[C@H]1C[C@@H](C(C)C)CC=C1C 1714978 QOVBYJJTSUSBAI-KBPBESRZSA-N 274.341 4.633 0 40 CJAB Cc1nc2c(-c3ccccc3)cc(Cl)cc2s1 1726638 YTOBOAPEFCKYMA-UHFFFAOYSA-N 259.761 4.925 0 40 CJAB Cc1ccccc1NC(=O)c1ccc(F)c2ccccc12 3153529 OKHCZTJTWVLFGL-UHFFFAOYSA-N 279.314 4.540 0 40 CJAB CC(C)[C@@H]1CC[C@H](C)C[C@H]1O[P@](C)(=O)c1ccccc1 5376499 ZNQDMJRMEZAERY-REGYPHIPSA-N 294.375 4.697 0 40 CJAB Cn1c(SCc2cccc(Cl)c2)nc2ccccc21 7343485 YTCGGOZIOSFBNX-UHFFFAOYSA-N 288.803 4.519 0 40 CJAB O=Cc1ccc(Oc2ccc(Cl)c(Cl)c2)cc1 19795377 ATGVBRQQWGDSHD-UHFFFAOYSA-N 267.111 4.598 0 40 CJAB CSc1ncc(-c2ccc(C)cc2)n1-c1ccccc1C 44086762 ALRQQFRVAISRLT-UHFFFAOYSA-N 294.423 4.878 0 40 CJAB Cc1nc(S[C@@H](C)c2ncc(C(C)(C)C)o2)sc1C 95963248 VFHMPOLDXXAWNH-JTQLQIEISA-N 296.461 4.899 0 40 CJAB CC(C)c1ccc(NC(=S)NC(C(C)C)C(C)C)cc1 225325805 JRBNQUOIEYQRGB-UHFFFAOYSA-N 292.492 4.777 0 40 CJAB COc1ccc2cccc(C3([C@H](N)CC(C)C)CCC3)c2c1 1772714960 RDCDKUHNFJGSJT-LJQANCHMSA-N 297.442 4.644 0 40 CJAB Clc1ccc(NCCc2cccc(Cl)c2)cc1 2599287 CHURQKYMDCDQQW-UHFFFAOYSA-N 266.171 4.648 0 40 CJAB O=C(CSc1ccccc1)c1ccc(Cl)cc1Cl 6475735 ADAKZYNXKWLCJR-UHFFFAOYSA-N 297.206 4.968 0 40 CJAB Cc1ccc(-c2cc(C(=O)O)c3cc(C)c(C)cc3n2)s1 40163689 MUXAYGLSZQNZBR-UHFFFAOYSA-N 297.379 4.587 0 40 CJAB in-vitro C[C@@H]1CCCCN1C(=O)c1cccc2c(Cl)cccc12 41127265 ZQAGFMVTWUADKM-GFCCVEGCSA-N 287.790 4.508 0 40 CJAB C[C@@H]1CC2=Nc3ccccc3N[C@@H](c3ccco3)C2=C(O)C1 102602458 QVRAMHFWVWXSRG-ZMZPIMSZSA-N 294.354 4.761 0 40 CJAB CCC(CC)C(=O)c1ccc(Br)c(Cl)c1 229216959 FAPZAOWMEMVICP-UHFFFAOYSA-N 289.600 4.721 0 40 CJAB O=C1C[C@H](c2ccccc2Cl)Sc2ccccc2N1 98306 BSAMUXGUUZNQGJ-CQSZACIVSA-N 289.787 4.516 0 40 CJAB Cc1nc2c(c3c1sc1ccccc13)C(=O)CC(C)(C)C2 545786 NSNFQBUMEKYCAE-UHFFFAOYSA-N 295.407 4.913 0 40 CJAB O=C(Nc1ccc(C(F)(F)F)cc1)c1ccccc1Cl 2578977 QZHFACQDPCASSB-UHFFFAOYSA-N 299.679 4.611 0 40 CJAB CN1CC=C(/C=C/c2ccc(-c3ccccc3)cc2)CC1 5002426 RSOOKSOFVZDIGS-BQYQJAHWSA-N 275.395 4.629 0 40 CJAB Cc1cccc2cc(-c3ccc(Br)cc3)cn12 16362502 YNKMDXWETLFLIG-UHFFFAOYSA-N 286.172 4.677 0 40 CJAB Cc1nc(OCc2ccccc2)ccc1SC(C)(C)C 72224478 FINZKBWYUXVSOY-UHFFFAOYSA-N 287.428 4.860 0 40 CJAB Cc1ccc(NC(=O)c2cccc3c2CCCC3)c(Cl)c1 96171148 PIOHPKDRWHCJPX-UHFFFAOYSA-N 299.801 4.780 0 40 CJAB COc1c(C)cc(O)c(-c2c(O)ccc3ccccc23)c1C 169796268 USEUJTXFFYVGRC-UHFFFAOYSA-N 294.350 4.543 0 40 CJAB Cc1cc(C23CC4CC(CC(C4)C2)C3)cc(Cl)c1N 226305339 WFBACLKGINCPPH-UHFFFAOYSA-N 275.823 4.698 0 40 CJAB Fc1ccc2c(c1)Sc1ccc(Cl)cc1CO2 347505 JFKJTSRIXGWVSB-UHFFFAOYSA-N 266.724 4.523 0 40 CJAB Clc1cccc(/C=C/c2nc3ccccc3o2)c1 5705076 KIRRDBGOBPNPPO-CMDGGOBGSA-N 255.704 4.652 0 40 CJAB C[C@@H](NCc1cccc(Cl)c1Cl)c1ccccc1 8535345 QUIMMNUIYHLJQM-LLVKDONJSA-N 280.198 4.844 0 40 CJAB Cc1ccc(C)c(NC(=S)Nc2ccc(Cl)cc2)c1 13786485 VANRXIXDIKGGLC-UHFFFAOYSA-N 290.819 4.766 0 40 CJAB Nc1ccc(Oc2ccccc2Cc2ccccc2)c(F)c1 14630667 IKEQQDVGOFRTQL-UHFFFAOYSA-N 293.341 4.791 0 40 CJAB CN(C)c1ccc(NCc2ccc3ccccc3c2)cc1 58946928 LHEUBVWACXGGPL-UHFFFAOYSA-N 276.383 4.518 0 40 CJAB CCCN1CCCC[C@H]1c1ccc(Nc2ccccc2)nc1 72214097 OUDBBUOGUXLHIQ-SFHVURJKSA-N 295.430 4.762 0 40 CJAB CC(C)(C)OC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 75290349 YFIFRPLTZCRQKN-UHFFFAOYSA-N 295.688 4.706 0 40 CJAB CC[C@H](NC(=O)c1cccs1)c1ccc2c(c1)CCCC2 223021663 LVELGPFOIABTKC-INIZCTEOSA-N 299.439 4.508 0 40 CJAB COc1ccc(NC(=O)Oc2cc(C)ccc2C(C)C)cc1 1665940 VUMWMUKIMAYLFG-UHFFFAOYSA-N 299.370 4.738 0 40 CJAB COc1ccc2oc(-c3cccc4ccccc34)nc2c1 2358063 YJZDSEIFNVJOQD-UHFFFAOYSA-N 275.307 4.657 0 40 CJAB CC1(C(=O)OCC2C3CC4CC(C3)CC2C4)CCCCC1 28294068 PHVXHDUXTPERBM-UHFFFAOYSA-N 290.447 4.572 0 40 CJAB CN[C@H](CCOc1cccc2ccccc12)c1ccccc1 36430137 SCPPXXMPTQHFGC-LJQANCHMSA-N 291.394 4.569 0 40 CJAB in-vitro O=c1cc(-c2cccs2)sc(-c2cccs2)c1 39023522 YDRSSMHZVVNXLC-UHFFFAOYSA-N 276.407 4.565 0 40 CJAB CC12CC3(C)CC(C)(C1)CC(Br)(C2)C3 54959955 DUNJTZWVWZSEKK-UHFFFAOYSA-N 257.215 4.520 0 40 CJAB Cc1ccc(F)cc1-c1ccc(Br)cc1 95728104 IKXFIMPACLSQGQ-UHFFFAOYSA-N 265.125 4.564 0 40 CJAB O=C(c1cc(F)cc(Cl)c1)c1cc(Cl)ccc1F 95916231 RDWTWVAFJAVUSR-UHFFFAOYSA-N 287.092 4.503 0 40 CJAB O=C(CCC1CCCCC1)OCCCc1ccccc1 1586587 VECOJECXTIMSPX-UHFFFAOYSA-N 274.404 4.523 0 40 CJAB CSc1ccccc1CCC(=O)c1cc(C)ccc1C 2516615 JUIQOMTWTBVTGQ-UHFFFAOYSA-N 284.424 4.841 0 40 CJAB CCSc1ncnc2sc(C)c(-c3ccccc3)c12 2888475 WERRRUXLDSFINU-UHFFFAOYSA-N 286.425 4.779 0 40 CJAB c1ccc(C(c2ccccc2)n2cnc3ccccc32)cc1 3899019 FQRJDUWTDGIQSZ-UHFFFAOYSA-N 284.362 4.674 0 40 CJAB C[C@@H](CC(=O)Nc1cccc2ccccc12)c1ccccc1 5560348 CFYRZOBGSWNUSS-HNNXBMFYSA-N 289.378 4.972 0 40 CJAB Nc1cccc(Cl)c1Oc1ccc2ccccc2c1 14629305 QGUHRGRMPZNYEE-UHFFFAOYSA-N 269.731 4.868 0 40 CJAB Cc1ccc(O[C@H](C)c2nc3cc(C)c(C)cc3[nH]2)c(C)c1 16904022 MLUJWXWNOVZULY-OAHLLOKOSA-N 294.398 4.937 0 40 CJAB Cc1ccc([C@H](C)N(C)c2ncnc3sccc23)c(C)c1 58142549 GYDFWVNBQZKJDW-ZDUSSCGKSA-N 297.427 4.506 0 40 CJAB CCCCCCOc1ccc(C(C)=O)cc1Cl 61695390 AIFFATXMUDVNNJ-UHFFFAOYSA-N 254.757 4.502 0 40 CJAB Cc1cccc(C)c1OC(=O)/C=C/c1ccccc1Cl 129539 GWSVBLWLFRYZQL-ZHACJKMWSA-N 286.758 4.576 0 40 CJAB Cc1cc(CSc2ccc(Cl)cc2)ccc1N 1575392 CJWGKVFZHIHJAH-UHFFFAOYSA-N 263.793 4.523 0 40 CJAB CCN[C@H]1CC[C@H](C=C(c2ccccc2)c2ccccc2)C1 1609666 JULGNNTZJFSPEU-PXNSSMCTSA-N 291.438 4.897 0 40 CJAB CSc1ccc(CCC(=O)c2c(C)cccc2C)cc1 2516665 MXZFCULUWUBTMB-UHFFFAOYSA-N 284.424 4.841 0 40 CJAB Cc1[nH]c2ccccc2c1-c1csc(NC2CCCC2)n1 3326464 QVRPWUBDIBBROT-UHFFFAOYSA-N 297.427 4.954 0 40 CJAB S=C(Nc1ccccc1)Nc1cccc2ccccc12 5162399 GYAYLPVAZFFNTR-UHFFFAOYSA-N 278.380 4.649 0 40 CJAB CCCCc1nc2ccccc2n1Cc1cccc(C)c1 5206910 BEKUGGQTFZCJLR-UHFFFAOYSA-N 278.399 4.736 0 40 CJAB Cc1csc2nc(-c3cc4cc(Cl)ccc4o3)cn12 5988595 POFFJKHGYUNORZ-UHFFFAOYSA-N 288.759 4.771 0 40 CJAB CCn1c([C@H](C)Oc2cccc(C)c2)nc2ccccc21 39899969 FKNYEWNIBYJWNQ-AWEZNQCLSA-N 280.371 4.505 0 40 CJAB C[C@@H](c1cccc(-c2ccc3ncccc3c2)c1)N(C)C 65370362 MQDIAUWQUSOLEL-AWEZNQCLSA-N 276.383 4.524 0 40 CJAB Cc1ccc(-c2ccc(C(C)(C)C)cc2)cc1C(=O)O 87743075 QCTMHSGXKVWTJZ-UHFFFAOYSA-N 268.356 4.658 0 40 CJAB CCCCc1ccc(C(=O)c2cc(F)ccc2F)cc1 95916127 AMSLVHDTLAKZEA-UHFFFAOYSA-N 274.310 4.538 0 40 CJAB S=C(NCc1ccccc1)C12CCC3C[C@@H](C[C@H](C3)C1)C2 100734386 MCUMVHBBSIMRNS-VIHIWDAPSA-N 299.483 4.710 0 40 CJAB CCCC(CCC)C(=O)c1cc(C)c(OC)cc1C 229507893 CXQBAPQEPGTMRW-UHFFFAOYSA-N 262.393 4.711 0 40 CJAB CC(C)C[C@H](N)C1(c2cc(Cl)cc(Cl)c2)CCC1 1772714884 CVPPVROKTKYCJT-AWEZNQCLSA-N 286.246 4.789 0 40 CJAB Cc1cccc(SCC(=O)c2ccc(Cl)cc2)c1 135839 ZHQLPDREYCSYJZ-UHFFFAOYSA-N 276.788 4.623 0 40 CJAB C(=C/c1ccc(/C=C/c2ccncc2)cc1)\c1ccncc1 3077195 QRZWEROLVZUPJH-KQQUZDAGSA-N 284.362 4.817 0 40 CJAB O=C1c2cccc3c(Cl)ccc(c23)N1Cc1ccccc1 3190962 SMNWGDIIQRELSS-UHFFFAOYSA-N 293.753 4.654 0 40 CJAB CCC[C@@H](Nc1ncnc2sccc12)c1ccccc1 3440238 STOGHSNDAVOHPS-CQSZACIVSA-N 283.400 4.645 0 40 CJAB Cc1cc(C)c(NC(=O)[C@H]2[C@H]3C=CCCCC[C@H]32)c(C)c1 4891187 FUGMKBRRIMVJBR-BBWFWOEESA-N 283.415 4.543 0 40 CJAB C[C@@H]1CC[C@H](C2=CS[C@@H]3CCCC[C@@H]3N2)[C@H](C)C1 5328174 NSKBDNFWTVESAJ-USRAEIGSSA-N 265.466 4.548 0 40 CJAB CC[C@@H]1CCCCN1[P@](=O)(c1ccc(C)o1)C(C)(C)C 7991574 CVPWJVZGSQODKP-VLIAUNLRSA-N 297.379 4.554 0 40 CJAB CC(C)CN(CC(C)C)C(=S)Nc1ccc(Cl)cc1 13684309 QTOXMZNPZDSWIQ-UHFFFAOYSA-N 298.883 4.651 0 40 CJAB CCCC[C@H](CC)C(=O)c1ccc(OC)cc1Cl 36767333 JCGBZOVRFCOPGE-NSHDSACASA-N 268.784 4.748 0 40 CJAB CC[C@H](C)c1cc(Cl)ccc1OCC[C@@H]1CCCCN1 42771109 ZVZXJNHMODAXGT-ZFWWWQNUSA-N 295.854 4.765 0 40 CJAB Clc1ccc(Oc2nc3ccccc3o2)c2ncccc12 48230842 DIPVCQHELMGXML-UHFFFAOYSA-N 296.713 4.822 0 40 CJAB Clc1ccccc1OCc1ccccc1Br 70238170 GHQZAZVWLAFTOS-UHFFFAOYSA-N 297.579 4.682 0 40 CJAB CC[C@H](C)Sc1nn(-c2ccccc2)c(=S)s1 78835784 GHQUKOWGDCDKAL-VIFPVBQESA-N 282.459 4.554 0 40 CJAB Cc1cc(C)c(NC(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)c(Cl)c1 104871087 OVJNBUIHSNYDIE-IHRRRGAJSA-N 291.822 4.722 0 40 CJAB Cc1cccc(Oc2ccc(C(=O)c3ccco3)cc2)c1 408623386 SXJFPQMMDBGEJS-UHFFFAOYSA-N 278.307 4.611 0 40 CJAB CC1(C)C(C(=O)Nc2c(Cl)cccc2Cl)C1(C)C 130642 NCXXXQMXCPODOO-UHFFFAOYSA-N 286.202 4.614 0 40 CJAB Cc1ccc(C)c(NC(=O)c2cc(Cl)cc(Cl)c2)c1 3478978 DFQCGYLOPFVHEJ-UHFFFAOYSA-N 294.181 4.863 0 40 CJAB Cc1cccc(C(=O)Nc2ccccc2)c1CC(C)(C)C 4127782 QEIQBXHFIVRAPK-UHFFFAOYSA-N 281.399 4.836 0 40 CJAB CCc1ccc(OC(=O)c2cccc(Cl)c2Cl)cc1 4503090 IRUVUAQQNUOCOE-UHFFFAOYSA-N 295.165 4.775 0 40 CJAB Cc1ccc(NC(=O)c2ccc(-c3ccc(C)o3)cc2)cc1 5032151 IRAIMYAJDNLVLZ-UHFFFAOYSA-N 291.350 4.816 0 40 CJAB COc1ccc(-c2cc(CSc3ccccc3)on2)cc1 5917782 PWKJBIKBEYIDCX-UHFFFAOYSA-N 297.379 4.643 0 40 CJAB Cc1ccc(C(=O)c2c[nH]cc2-c2ccccc2)c(C)c1 16284739 FPCYMEVHDXXQHM-UHFFFAOYSA-N 275.351 4.530 0 40 CJAB C[C@H](NCc1ccccc1F)c1cccc2ccccc12 19949865 DKYSJYICIWWOLG-AWEZNQCLSA-N 279.358 4.830 0 40 CJAB Oc1c(Cl)cc(-c2nc3ccccc3o2)cc1Cl 28964751 OTMWIJIZSYBHQF-UHFFFAOYSA-N 280.110 4.507 0 40 CJAB C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@@H]12 33247166 YJDYCULVYZDESB-JAOLZEGWSA-N 274.448 4.988 0 40 CJAB COc1ccc(-c2nc3ccc(F)cc3s2)cc1Cl 45920043 CJJIOXINMMYRIQ-UHFFFAOYSA-N 293.750 4.764 0 40 CJAB Fc1cc(F)cc(SCc2c(F)cccc2F)c1 95733607 JAHRNMVMGLYAGB-UHFFFAOYSA-N 272.266 4.535 0 40 CJAB O=C(/C=C/c1c(Cl)cccc1Cl)Nc1ccccc1 483856 KDGTULDHVDVHDC-MDZDMXLPSA-N 292.165 4.645 0 40 CJAB Clc1cccc(-c2ncc(-c3ccccc3)o2)c1 1575726 OTAKPNWFSHWVPY-UHFFFAOYSA-N 255.704 4.662 0 40 CJAB Fc1ccc(-c2csc(Nc3ccccc3)n2)c(F)c1 3188611 FNHUVRIVYWYCAI-UHFFFAOYSA-N 288.322 4.832 0 40 CJAB O=C(Nc1ccc(-c2ccccc2)cc1)c1cccs1 3455715 LIEWBXPXQAIKJJ-UHFFFAOYSA-N 279.364 4.667 0 40 CJAB C[C@]12CCC[C@@H]1[C@@H]1CCc3cc(O)ccc3[C@@H]1CC2 4095855 HJKVPZJVBHWFCQ-BSDSXHPESA-N 256.389 4.638 0 40 CJAB biogenic,in-vitro Cc1ccc(-c2csc(Nc3ccc(C)cn3)n2)cc1 4560352 DPGDYCFYXFSGQL-UHFFFAOYSA-N 281.384 4.566 0 40 CJAB Cc1ccc(CSc2nnc(-c3ccc(C)cc3)o2)cc1 4954276 FYMJJNLNSUGYBQ-UHFFFAOYSA-N 296.395 4.646 0 40 CJAB Cc1ccc(Nc2ccc(Cl)cc2C=O)cc1Cl 8732618 DITIYSGSAJFUQZ-UHFFFAOYSA-N 280.154 4.858 0 40 CJAB C[C@@H](c1ccc(C(C)(C)C)cc1)n1c(N)nc2ccccc21 34798163 KZFMZLZNMQZFQO-ZDUSSCGKSA-N 293.414 4.525 0 40 CJAB CCCCC(=O)c1ccc(OCc2ccccc2)cc1C 107773786 CNXIKMRFTRRMNC-UHFFFAOYSA-N 282.383 4.947 0 40 CJAB C[C@@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@]34C)[C@H]1CC(=O)C2 2049238438 UYNXNPZDSGEDON-MATIZBOZSA-N 274.448 4.988 0 40 CJAB COc1ccccc1Nc1ncc(-c2cccs2)s1 238785 QVDLZWPCLAUSOM-UHFFFAOYSA-N 288.397 4.624 0 40 CJAB aggregator Cc1ccc(C(C)C)cc1OC(=O)c1ccccc1C 363531 ZQRGRAGITWBMKH-UHFFFAOYSA-N 268.356 4.646 0 40 CJAB CC1=CCCC(C)(C)[C@H]1C(=O)C[C@@H](C)Nc1ccccc1 509327 TUBIQJHHBVOTFD-CRAIPNDOSA-N 285.431 4.829 0 40 CJAB O=C1C[C@@](Cc2ccccc2)(c2ccccc2)c2ccccc21 1632676 XBSKBDPABMFXEH-QFIPXVFZSA-N 298.385 4.802 0 40 CJAB CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@@H]2CCCc1ccccc1 3846245 KJDNYUQYHZRWTM-JTDSTZFVSA-N 270.416 4.651 0 40 CJAB biogenic c1ccc(-c2cc(-c3ccncc3)nc3ccccc23)cc1 8721512 SUFMUUASDYLJPM-UHFFFAOYSA-N 282.346 4.964 0 40 CJAB Cc1cccc(C(C)C)c1NC(=O)c1ccc(Cl)o1 8919796 WHGJUKJVNPMHHX-UHFFFAOYSA-N 277.751 4.617 0 40 CJAB CCc1ccc(C(=O)c2c(Cl)cccc2Cl)cc1 37358169 JDFUFGPOCLUIMQ-UHFFFAOYSA-N 279.166 4.787 0 40 CJAB Brc1ccc2nc(-c3ccccc3)sc2c1 73638544 AJYSRGZKHNITSH-UHFFFAOYSA-N 290.185 4.726 0 40 CJAB Cc1cccc(C(=O)c2ccc(OC(C)(C)C)cc2)c1C 95916088 JSHPCBFPYFNCMD-UHFFFAOYSA-N 282.383 4.712 0 40 CJAB Oc1ccc(-c2nc3cc(-c4ccccc4)ccc3o2)cc1 226291025 LYSSSMZKGSXJRI-UHFFFAOYSA-N 287.318 4.867 0 40 CJAB CCC(CC)C(=O)c1c(C)cc(Br)cc1C 309233834 ZNHJMBRGANKSAA-UHFFFAOYSA-N 283.209 4.685 0 40 CJAB CC(C)(C)CC(=O)c1cccc(OCc2ccccc2)c1 382708527 VVXDKLFKWPHIJZ-UHFFFAOYSA-N 282.383 4.885 0 40 CJAB O[C@@H]1c2cc(Cl)ccc2-c2c(Cl)cc(Cl)cc21 2043731 RJKUVYVIWKUUHO-CYBMUJFWSA-N 285.557 4.709 0 40 CJAB Cc1ccc(O[C@@H](C)c2nc3c(C)cccc3[nH]2)cc1C 16903944 NEJHSLJSRHKQSB-AWEZNQCLSA-N 280.371 4.628 0 40 CJAB Cc1ccc(C(=O)c2ccc(Cl)c(Cl)c2)cc1F 37377521 HELDGMATHPSNIL-UHFFFAOYSA-N 283.129 4.672 0 40 CJAB CCCCCCc1ccc(C(=O)c2ccnc(C)c2)cc1 45038551 OPOAEQBMUDEAQE-UHFFFAOYSA-N 281.399 4.744 0 40 CJAB CCN(c1ccc(C)cc1)c1cccc(Br)c1 95915537 OPQBJLGKVHDYHU-UHFFFAOYSA-N 290.204 4.916 0 40 CJAB Clc1ccc(-c2nc3ccc(-n4cccc4)cc3o2)cc1 216742107 GFHSIEUTKIIBSX-UHFFFAOYSA-N 294.741 4.939 0 40 CJAB CCc1cccc(C)c1NC(=O)c1cc(C)c(C)cc1C 225643295 OTBRPSGKHPZTDY-UHFFFAOYSA-N 281.399 4.735 0 40 CJAB CC[C@H](C)c1ccc(OCC(=O)Nc2ccccc2C)cc1 505769 MEXRZFKZNIRZQN-AWEZNQCLSA-N 297.398 4.526 0 40 CJAB Cc1cc(C)cc(CCC(=O)c2ccc(Cl)c(F)c2)c1 2517707 RBNWQNUGRRYMOO-UHFFFAOYSA-N 290.765 4.911 0 40 CJAB COc1ccc(OC)c2nc(Cl)c(-c3ccccc3)cc12 2577923 YWNHDGBMSPPQJA-UHFFFAOYSA-N 299.757 4.572 0 40 CJAB CC[C@H](c1ccccc1)c1nc(-c2cccc(C)c2)no1 7781429 DUTJNSCZLQWPNO-MRXNPFEDSA-N 278.355 4.587 0 40 CJAB CC(C)CCC(=O)Nc1cccc(/C=C/c2ccccn2)c1 13061454 NLRVQPIPTXVUTG-ZHACJKMWSA-N 294.398 4.627 0 40 CJAB FC(F)(F)c1ccccc1NCc1cccc2[nH]ccc12 15423604 RIANXOMVTAWZIY-UHFFFAOYSA-N 290.288 4.799 0 40 CJAB C[C@H](Nc1cccc(Br)c1)c1ccccc1 19941725 XBAYGDUZTFAECB-NSHDSACASA-N 276.177 4.622 0 40 CJAB Cc1ccc(NC(=S)Nc2c(C)cccc2C)c(F)c1 47367827 AQFDAYDIYFTZJN-UHFFFAOYSA-N 288.391 4.560 0 40 CJAB Cc1ccc(NC(=O)/C=C/c2cc3cc(C)ccc3o2)cc1 67339631 RYPSYIIXJJFXKJ-CSKARUKUSA-N 291.350 4.702 0 40 CJAB Fc1ccccc1Nc1nc2ccc(Cl)cc2s1 89065131 VQJZVRXQJVGCPC-UHFFFAOYSA-N 278.739 4.832 0 40 CJAB Cc1cc(F)ccc1C(=O)c1ccc(Cl)cc1Cl 95916997 LCSXXIWRHWTIFM-UHFFFAOYSA-N 283.129 4.672 0 40 CJAB FC(F)c1sc2ccccc2c1Br 575629183 LUTAMOQLSYLRKG-UHFFFAOYSA-N 263.106 4.601 0 40 CJAB CC(C)=C[C@H]1[C@@H](C(=O)Oc2ccccc2C(C)C)C1(C)C 1676860 ZLSWBDLJHFJFHB-RDJZCZTQSA-N 286.415 4.954 0 40 CJAB in-vitro Cc1ccc(N[C@H](c2ccc(F)cc2)[C@@H]2CCCC2=O)cc1 4357804 LXMXFNJBWAQMDH-IEBWSBKVSA-N 297.373 4.657 0 40 CJAB Cc1ccc(NC(=O)c2ccccc2C(F)(F)F)cc1C 5558680 WJIACDMHGDMSKU-UHFFFAOYSA-N 293.288 4.575 0 40 CJAB Cc1ccccc1NC(=O)c1cc2cc(Cl)ccc2o1 8007235 DAOARRPBDKYGGF-UHFFFAOYSA-N 285.730 4.647 0 40 CJAB Cc1ccc(NC(=O)CCc2ccccc2Cl)c(C)c1 10457539 YJYGHSVNCCRHAX-UHFFFAOYSA-N 287.790 4.528 0 40 CJAB Cc1ccc(Oc2cc(C)c(Cl)c(C)c2)c(N)c1 14629630 RVUOHTCPBWVDKY-UHFFFAOYSA-N 261.752 4.640 0 40 CJAB CCOc1cccc(CNc2ccc(OCC(C)C)cc2)c1 19738164 OWVHOPNEWAURHX-UHFFFAOYSA-N 299.414 4.732 0 40 CJAB c1cc(NC2CCCCCCC2)cc(-c2cnco2)c1 37779515 ISLYGDVHKPZVKY-UHFFFAOYSA-N 270.376 4.866 0 40 CJAB CCSc1ccccc1NC(=O)c1ccc(C)cc1C 55703823 XLILHXMNVHWKQJ-UHFFFAOYSA-N 285.412 4.668 0 40 CJAB CCN(c1ccc(Br)cc1)C1CCCCC1 95915744 DTYMCORKSMZIMD-UHFFFAOYSA-N 282.225 4.608 0 40 CJAB CCC(=O)CCCCCCCCCCCCC(=O)O 139104910 DYZAWQZJKFJMGW-UHFFFAOYSA-N 270.413 4.731 0 40 CJAB CC(C)CC(=O)c1cc(Cl)cc(Cl)c1Cl 308811459 ROBGDBXTWWQXEO-UHFFFAOYSA-N 265.567 4.876 0 40 CJAB O=C(CCCCl)c1cc(Cl)cc(Cl)c1Cl 379809782 ZHFMCEVHLSXQOU-UHFFFAOYSA-N 285.985 4.849 0 40 CJAB Cc1ccc(C(=O)Nc2ccc(C)c(Cl)c2)cc1C 288356 SPHFYUIILLYFRQ-UHFFFAOYSA-N 273.763 4.518 0 40 CJAB Cc1cccc(C=C2c3ccccc3-c3ccccc32)n1 4822632 QFFHCUSOFLFJND-UHFFFAOYSA-N 269.347 4.959 0 40 CJAB CC(C)(C)c1ccc(-c2c/c(=N\O)c3ccccc3o2)cc1 12418180 HHTOYPRLBGKTDU-CAPFRKAQSA-N 293.366 4.687 0 40 CJAB CCc1cccc(CC)c1NC(=O)c1ccc(C)cc1C 15960941 YJDWWZMURDIARU-UHFFFAOYSA-N 281.399 4.681 0 40 CJAB Cc1ccc(NCCC(=O)c2cc3ccccc3o2)cc1C 226760892 HUUBWDIOIAIRMP-UHFFFAOYSA-N 293.366 4.735 0 40 CJAB COc1ccc(Cl)cc1C(=O)CCC1CCCC1 228464874 SLCHVXOHXVYNHB-UHFFFAOYSA-N 266.768 4.502 0 40 CJAB O=C(c1ccc(-c2ccccc2)c(F)c1)C(F)(F)Cl 575242867 RKUKQLBVQIMAST-UHFFFAOYSA-N 284.664 4.507 0 40 CJAB CCSc1ccccc1C(=O)Nc1ccccc1CC 6451190 LTVYKGHQCOKGAA-UHFFFAOYSA-N 285.412 4.613 0 40 CJAB C[C@H](N)c1ccccc1Oc1ccc(Cl)c(Cl)c1 38001493 WMBBWHKMNYQPJC-VIFPVBQESA-N 282.170 4.805 0 40 CJAB C/C=C/c1cc(C)c(OCCCC(C)(C)C(=O)O)cc1C 38387413 ZWBXHPOXWIJOJR-SOFGYWHQSA-N 290.403 4.606 0 40 CJAB CCc1ccc(Oc2nc3ccccc3nc2Cl)cc1 40478918 UXURGPRHLWIBDL-UHFFFAOYSA-N 284.746 4.638 0 40 CJAB CCCCN1c2cc(Cl)c(C=O)cc2C(C)=CC1(C)C 223791011 SNJXNDBDTOHBFA-UHFFFAOYSA-N 291.822 4.955 0 40 CJAB C/C(Cl)=C/Cn1c2ccccc2c2ccccc21 242431 JLZMTWKDZSJOOH-BENRWUELSA-N 255.748 4.937 0 40 CJAB CC(C)c1ccc(C(=O)Nc2nc3ccccc3s2)cc1 570230 FUBGLPJFTAEDON-UHFFFAOYSA-N 296.395 4.672 0 40 CJAB OCc1ccc(-c2ccccc2)c(-c2ccccc2)c1 1023972 OVJDZGPTUCTOBA-UHFFFAOYSA-N 260.336 4.513 0 40 CJAB Cc1c(Cl)cccc1NC(=O)Nc1c[nH]c2ccccc12 5299979 VQWQVVSYQRWEGG-UHFFFAOYSA-N 299.761 4.774 0 40 CJAB Cc1ccc(C(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)cc1 13631826 RKLOIWOXQBBYLS-HNNXBMFYSA-N 295.426 4.784 0 40 CJAB Clc1ccc(-c2csc(NC3CC3)n2)cc1Cl 16940125 KBADHVVHSNNVID-UHFFFAOYSA-N 285.199 4.691 0 40 CJAB Cc1ccc(NC(=O)[C@@H]2CCCc3ccccc32)c(Cl)c1 24833160 UYBPVFMDQWIQTP-OAHLLOKOSA-N 299.801 4.707 0 40 CJAB COc1ccc(C(=C(F)F)c2cc(C)cc(C)c2)cc1 26897477 FEXYURWONNMDGD-UHFFFAOYSA-N 274.310 4.968 0 40 CJAB Fc1cccc(-c2cc(C(F)(F)F)cnc2Cl)c1 47203929 JMCASTPMUZREDC-UHFFFAOYSA-N 275.632 4.560 0 40 CJAB Fc1cc(CSc2ccccc2)ccc1Cl 95733173 DAFSEHNUDGVPHH-UHFFFAOYSA-N 252.741 4.771 0 40 CJAB CCCC(=O)c1sc2ccc(Cl)cc2c1C 393767001 AVDXFXMIEGSMCL-UHFFFAOYSA-N 252.766 4.846 0 40 CJAB CCOc1ccc(Cl)cc1CNc1ccc(CC)cc1 409121360 WJRIJLVTWTUXDT-UHFFFAOYSA-N 289.806 4.913 0 40 CJAB CCOc1ccc2ccccc2c1CNC1CCCCC1 8325070 CBFHLCZXGWWWKT-UHFFFAOYSA-N 283.415 4.661 0 40 CJAB Cc1cc(C)cc(C(=O)N[C@@H](C)c2cc3ccccc3o2)c1 12798744 HQGPEQZEUQZUAH-AWEZNQCLSA-N 293.366 4.541 0 40 CJAB CC(C)c1cccc(NC(=O)Nc2ccc(F)cc2)c1 18180379 WSLOCMKVFNBTEX-UHFFFAOYSA-N 272.323 4.593 0 40 CJAB Cc1cc(-c2csc(-c3ccco3)n2)c(C)s1 25204730 QQLRAXJHYXMFDT-UHFFFAOYSA-N 261.371 4.748 0 40 CJAB Cc1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 32099772 HWXMQNMPJULKCQ-UHFFFAOYSA-N 279.183 4.581 0 40 CJAB Cc1cc(-c2nc3c(Cl)cccc3s2)ccc1N 45920773 GSYPLJWFDOSLCF-UHFFFAOYSA-N 274.776 4.507 0 40 CJAB CCCCN(CCCC)c1cccc(Br)c1 95915505 RTNYQTQFISBGFN-UHFFFAOYSA-N 284.241 4.856 0 40 CJAB C[C@H](O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 1622201 LLUZAYZRXRQYBD-NSHDSACASA-N 283.758 4.609 0 40 CJAB Cc1cccc(NC(=O)N[C@H](c2ccccc2)C(C)C)c1 8750068 ILFSZBGTJSSGOX-KRWDZBQOSA-N 282.387 4.514 0 40 CJAB CCCCCC[C@H](O)CCCCCCCCC(=O)O 13508826 QUFMVAWAOYDYFV-HNNXBMFYSA-N 272.429 4.523 0 40 CJAB Cc1c(Cl)cccc1NC(=O)Nc1cc(F)ccc1F 48520906 BDSIPOMJTOYROT-UHFFFAOYSA-N 296.704 4.571 0 40 CJAB CC1(C)[C@@]2(c3ccccc3)[C@H]3C=C[C@@H]3[C@]12c1ccccc1 100970652 CHKJVZRGMOCLPQ-FMWKFLBASA-N 272.391 4.718 0 40 CJAB CCCN(Cc1ccccc1)[C@H](C)c1ccc(C)c(N)c1 218282989 SEVSHNDGDUCKNT-MRXNPFEDSA-N 282.431 4.550 0 40 CJAB O=C(Nc1ccc(Cl)cc1)C1(c2ccccc2)CCCC1 2512603 ADNQRGYIINCAHB-UHFFFAOYSA-N 299.801 4.791 0 40 CJAB Cc1cccc(C)c1CCC(=O)c1ccc(Cl)cc1 2517593 COURPEMICRDGMJ-UHFFFAOYSA-N 272.775 4.772 0 40 CJAB Cc1nc(-c2ccccc2)cc2c1oc1ccccc12 5394178 AULRNDQFLQNUHB-UHFFFAOYSA-N 259.308 4.956 0 40 CJAB CC1(C)Cc2cc(CNc3ccc(Cl)cc3)ccc2O1 10299562 UZWJTFQFMZHUTR-UHFFFAOYSA-N 287.790 4.666 0 40 CJAB Cc1cccc(NC(=O)CCc2ccc(C(C)C)cc2)c1 10331103 NRSBPMAIMOLADR-UHFFFAOYSA-N 281.399 4.690 0 40 CJAB C[C@]12CC[C@H]3[C@@H](CCC4=CCCC[C@@]43C)[C@@H]1CC[C@@H]2O 13756306 PTPHNYFLJRHMHK-DYKIIFRCSA-N 274.448 4.700 0 40 CJAB Fc1ccccc1CNc1cc(Cl)ccc1Cl 21817532 OMETVKUDIZPYAL-UHFFFAOYSA-N 270.134 4.745 0 40 CJAB O=C(c1ccc(F)c(F)c1)c1c(Cl)cccc1Cl 36941566 FYQGSDGMEONUJI-UHFFFAOYSA-N 287.092 4.503 0 40 CJAB CCCc1ccc(-c2csc(Br)n2)cc1 41438898 UTFLFXJKMJBLKC-UHFFFAOYSA-N 282.206 4.525 0 40 CJAB Fc1ccc(-n2c(-c3ccccc3)nc3ccccc32)cc1 73739994 YLNKMVUZBBLRDJ-UHFFFAOYSA-N 288.325 4.832 0 40 CJAB Cc1scc(-c2csc(Nc3cccnc3)n2)c1C 96124455 NCEIJEZXLLPCDP-UHFFFAOYSA-N 287.413 4.627 0 40 CJAB CC(C)c1ccccc1NC(=O)C[C@H]1C[C@H]2CC[C@H]1C2 102483379 HBQJJETYNCPMGA-SOUVJXGZSA-N 271.404 4.575 0 40 CJAB Clc1ccc(Oc2ccccc2Br)cc1 147699464 MJPDFJDOHHLMBS-UHFFFAOYSA-N 283.552 4.895 0 40 CJAB CC(C)c1c(C2CC2)[nH]c2cc(C(F)(F)F)ccc2c1=O 685938586 PMDJUYPAYSANON-UHFFFAOYSA-N 295.304 4.548 0 40 CJAB CC/C(=C(\CC)c1ccc(O)cc1)c1ccc(O)cc1 56544 RGLYKWWBQGJZGM-ZCXUNETKSA-N 268.356 4.829 0 40 CJAB world O=Cc1c(-c2ccc3ccccc3c2)[nH]c2ccccc12 162710 ZQOWXBVNBZTDHA-UHFFFAOYSA-N 271.319 4.801 0 40 CJAB CSc1ccccc1CCC(=O)c1cccc(C)c1C 2516613 HRQSBAQDOWOVAG-UHFFFAOYSA-N 284.424 4.841 0 40 CJAB Cc1nc(C)c(-c2csc(Nc3ccccc3)n2)s1 4116980 NWRDDAWJDQVGFS-UHFFFAOYSA-N 287.413 4.627 0 40 CJAB S=C1C[C@@H](c2ccccc2)Sc2ccccc2N1 4174683 FQEWVXXAJZVQAC-AWEZNQCLSA-N 271.410 4.663 0 40 CJAB Fc1ccccc1-c1csc(-c2cccs2)n1 7844748 ICHSLFBLYIWDIY-UHFFFAOYSA-N 261.346 4.678 0 40 CJAB CCCCCC(=O)Nc1ccc(N2CCCC[C@@H]2C)cc1 14268906 ZGNAAUCHMZHREP-HNNXBMFYSA-N 288.435 4.584 0 40 CJAB C[C@H](N[C@H](C)c1cccc2ccccc12)c1ccccn1 20136863 QUNIFKGONZEGCM-CABCVRRESA-N 276.383 4.647 0 40 CJAB Cc1ccc(-c2nc3c(ccc4ccccc43)o2)cc1 39260080 MMANJLYGBPRVDO-UHFFFAOYSA-N 259.308 4.956 0 40 CJAB CCN1CCCC[C@@H]1c1cccnc1Sc1ccccc1 72217677 HQBCCYGNHLEKJG-QGZVFWFLSA-N 298.455 4.780 0 40 CJAB Cc1ccc(N(C)c2ccc(Br)cc2F)cc1 95915706 JMCAJDIAZQQQLT-UHFFFAOYSA-N 294.167 4.665 0 40 CJAB CC(C)c1ccc(NC(=O)c2cccc3c2CCCC3)cc1 98073100 YGCSCIBOHKITLK-UHFFFAOYSA-N 293.410 4.941 0 40 CJAB Oc1cccc(-c2nc3cc(Cl)cc(Cl)c3o2)c1 142947261 OUDNYQQUONSKLK-UHFFFAOYSA-N 280.110 4.507 0 40 CJAB Cc1ccccc1[C@H](NC(=S)Nc1ccccc1)C(C)C 225759555 ISJCPWIWTAXTJI-QGZVFWFLSA-N 298.455 4.679 0 40 CJAB Oc1cccc(-c2nc3cc(-c4ccccc4)ccc3o2)c1 226291043 JXHSFHNHQXAHRA-UHFFFAOYSA-N 287.318 4.867 0 40 CJAB Cc1ccc(Cl)c(C(=O)CCC2CCCC2)c1 382646875 ZSODKRBSCGEXSS-UHFFFAOYSA-N 250.769 4.802 0 40 CJAB CCCCCN(CCCCC)C(=O)c1ccccc1 1733830 YRXBRADKBMSHNR-UHFFFAOYSA-N 261.409 4.509 0 40 CJAB CCCCc1ccc2nc(NC(=O)C(C)(C)C)sc2c1 6398104 ORHKOVTVRDEGBC-UHFFFAOYSA-N 290.432 4.624 0 40 CJAB COc1ccc(Nc2c(Cl)cccc2Cl)cc1 34627119 BLFDNLHOYIEHMA-UHFFFAOYSA-N 268.143 4.746 0 40 CJAB Clc1ccc(Oc2ncnc3ccsc23)cc1Cl 48391375 LFSWBSVAPXFYRY-UHFFFAOYSA-N 297.166 4.790 0 40 CJAB Cc1cc(-c2nc(Nc3cccnc3)sc2C)ccc1F 67322010 RZMUNFVYRIRKTO-UHFFFAOYSA-N 299.374 4.705 0 40 CJAB Cc1cc(C)cc(NC(=S)Nc2ccc(F)c(C)c2)c1 71326108 JRVDEENCDCHESB-UHFFFAOYSA-N 288.391 4.560 0 40 CJAB COc1ccc2cc(C(=O)c3ccccc3Cl)ccc2c1 95917079 KJHXFLMFNMKNFW-UHFFFAOYSA-N 296.753 4.733 0 40 CJAB Cc1ccc(-n2cc(-c3ccccc3)[nH]c2=S)cc1 192261 AQBVHLZPFZXPSQ-UHFFFAOYSA-N 266.369 4.510 0 40 CJAB O=C(Nc1cccc2ncccc12)c1ccc2ccccc2c1 556581 OJEHZRDTEOHMBJ-UHFFFAOYSA-N 298.345 4.640 0 40 CJAB Cc1c(Cl)ccc2sc(NCc3ccccc3)nc12 11919976 YWQKFNGRFQUNTJ-UHFFFAOYSA-N 288.803 4.870 0 40 CJAB Cc1ccc(NC(=O)C2(c3ccc(F)cc3)CCC2)c(C)c1 12926675 ZDSOHAPMWHCMFE-UHFFFAOYSA-N 297.373 4.503 0 40 CJAB OCc1c(OCc2cccc(Cl)c2)ccc2ccccc12 35630953 UPCUOANFQMZRMK-UHFFFAOYSA-N 298.769 4.565 0 40 CJAB O=C(CCc1ccccc1)c1csc2ccccc12 37363296 JKZZEQGTHXKKMN-UHFFFAOYSA-N 266.365 4.717 0 40 CJAB Cc1cccc(C(C)C)c1NC(=O)N(CC(C)C)C1CC1 43281542 JCFHMLLWQWYUCF-UHFFFAOYSA-N 288.435 4.771 0 40 CJAB O=C(O)c1cc(Cl)ccc1Sc1ccc(Cl)cc1 90225704 YVCUWBJKGWDSBE-UHFFFAOYSA-N 299.178 4.843 0 40 CJAB Cc1c(Cl)cccc1C(=O)CCC1CCCC1 304162389 HYIQXWAQHKWZFM-UHFFFAOYSA-N 250.769 4.802 0 40 CJAB Cc1ccc(C)c(Nc2ncnc3sc4c(c23)CCC4)c1 554442 JFXGWRPEKOZYCF-UHFFFAOYSA-N 295.411 4.540 0 40 CJAB O=C(O)c1cccc2ccc3c(c12)Nc1ccccc1S3 1671880 UENNCHJUWHZXIN-UHFFFAOYSA-N 293.347 4.746 0 40 CJAB c1ccc(Oc2ccc([C@@H]3CCCCCN3)cc2)cc1 14629016 OYYRNGZCGDRJQR-SFHVURJKSA-N 267.372 4.684 0 40 CJAB CC(=O)CCCCCCCCCCCC[C@@H](C)O 44713486 LSGDAFCKEDGDSA-OAHLLOKOSA-N 256.430 4.637 0 40 CJAB CCCCCCOCc1cccc(Br)c1 71109304 YSAXAMAYCKBMRB-UHFFFAOYSA-N 271.198 4.546 0 40 CJAB Cc1cc(C(=O)c2cc(Cl)ccc2Cl)ccc1F 95917018 MCZAYJVWAHFTRA-UHFFFAOYSA-N 283.129 4.672 0 40 CJAB CC(C)N1CC[C@H](CC(c2ccccc2)c2ccccc2)C1 1672573 ZVIBYDRSSAIKHS-GOSISDBHSA-N 293.454 4.939 0 40 CJAB CC(C)(C)C1CCC(O)(CSc2ccccc2)CC1 1692628 LJECCWCLHGUJGC-UHFFFAOYSA-N 278.461 4.746 0 40 CJAB O=C(CCc1ccc(Cl)cc1)c1ccc(Cl)cc1F 2517301 OGOQRBSPWUYZGF-UHFFFAOYSA-N 297.156 4.948 0 40 CJAB CNCc1ccc(Cl)cc1Oc1ccc(Cl)cc1 40391284 LIXNFPLJNWIWDI-UHFFFAOYSA-N 282.170 4.505 0 40 CJAB CCCN(Cc1ccsc1)C(=O)Nc1ccccc1C 44447380 MPEVWXXOMZFWDH-UHFFFAOYSA-N 288.416 4.501 0 40 CJAB C[C@@H](C(=O)Nc1c(Cl)cccc1Cl)c1ccccc1 85423512 ZIJAGBRJZFGUJG-SNVBAGLBSA-N 294.181 4.736 0 40 CJAB CCc1ccc(NCc2ccc(OC)c(Cl)c2)cc1 86583615 YQKFGYLVUVHNSZ-UHFFFAOYSA-N 275.779 4.523 0 40 CJAB CC(C)c1ccccc1C(=O)CCc1ccccc1 388243136 AGZWNUQWOOJPDV-UHFFFAOYSA-N 252.357 4.626 0 40 CJAB CCCSc1nnc(-c2ccc(Cl)cc2)n1CCC 409100301 UGQIXNHORWGRGC-UHFFFAOYSA-N 295.839 4.511 0 40 CJAB FC(F)(F)c1ccc(-c2noc(C3CCCCC3)n2)cc1 331246 IUSPBJDOLZJPCY-UHFFFAOYSA-N 296.292 4.803 0 40 CJAB Cc1ccc(-c2nnc(-c3ccc4ccccc4c3)o2)cc1 1581022 QGEPNMGVLCARHP-UHFFFAOYSA-N 286.334 4.865 0 40 CJAB in-vitro CC[n+]1c(/C=C(\C)Nc2ccccc2)sc2ccccc21 1802137 MUSYZYNYQAOQOM-UHFFFAOYSA-O 295.431 4.682 0 40 CJAB CC[C@@]1(C)CC[C@@H](C)c2c1cc(C)c1c2CCC1=O 1868455 ZEPLFALLLPKSCL-ZMZPIMSZSA-N 256.389 4.689 0 40 CJAB O=C(Sc1ccccc1)C12CC3CC(CC(C3)C1)C2 4687191 YPOHFYZEXCWHRL-UHFFFAOYSA-N 272.413 4.522 0 40 CJAB CN(C(=O)c1sccc1-c1ccccc1)c1ccccc1 32679791 HPVVCDMNULAELO-UHFFFAOYSA-N 293.391 4.692 0 40 CJAB CC(C)(C)c1ccc(N(N)Cc2ccc(Cl)cc2)cc1 34439613 DGNJFXCQNACYMY-UHFFFAOYSA-N 288.822 4.518 0 40 CJAB Cc1cccc2sc(-c3ccc(Cl)cc3)nc12 45946728 XLZLNDMPCIPLGT-UHFFFAOYSA-N 259.761 4.925 0 40 CJAB C[C@H]1Cc2[nH]c3c(Br)cccc3c2[C@H](C)C1 83728963 DTNMHGZLRVVLFG-RKDXNWHRSA-N 278.193 4.616 0 40 CJAB Fc1cccc(Nc2ncnc(Cl)c2-c2ccccc2)c1 217687945 OIPDLDCAJNACIS-UHFFFAOYSA-N 299.736 4.680 0 40 CJAB O=C(c1ccccc1-c1ccccc1)C(Cl)(Cl)Cl 575357838 VLKXUFGMTOEDRL-UHFFFAOYSA-N 299.584 4.907 0 40 CJAB CCc1ccc(O[P@](C)(=O)Nc2cccc(F)c2)cc1 1256036 CQHASGLVZVULGQ-FQEVSTJZSA-N 293.278 4.702 0 40 CJAB Fc1ccc(C(c2ccc(F)cc2)C(F)(F)F)cc1 1627064 IBMMHTCQSPFOLR-UHFFFAOYSA-N 272.216 4.659 0 40 CJAB Fc1cccc(Nc2nc(-c3cccc(F)c3)cs2)c1 3880188 XDDHWUQGOKWIQV-UHFFFAOYSA-N 288.322 4.832 0 40 CJAB COc1cccc(N[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c1 36858696 WRENWCVRVNPBPP-XOKHGSTOSA-N 261.409 4.568 0 40 CJAB in-vitro O=C(CCC1CCCC1)c1c(F)c(F)c(F)c(F)c1F 379909512 OQZRFPSXXOOCSR-UHFFFAOYSA-N 292.247 4.535 0 40 CJAB Cc1ccc2c(c1)c(C)c(C(=O)O)n2CCC1CCCCC1 585267066 GTLQEZVANSQFLD-UHFFFAOYSA-N 299.414 4.927 0 40 CJAB C[C@@]12CCC[C@@H]1[C@@H]1CC[C@H]3C[C@@H](O)CC[C@]3(C)[C@@H]1CC2 3849834 DJTOLSNIKJIDFF-GDWHUGQFSA-N 276.464 4.780 0 40 CJAB Oc1cccc(/C=C/c2nc3cc(Cl)ccc3s2)c1 7717296 HWYZIBWHDRTFHF-QPJJXVBHSA-N 287.771 4.826 0 40 CJAB CC1=Nc2c(-c3ccc(Cl)cc3)c(C)nn2C(C)(C)C1 8570214 LOQPRTSANORBQN-UHFFFAOYSA-N 287.794 4.743 0 40 CJAB Cc1cccnc1NC(=O)c1ccc(C2CCCCC2)cc1 12645252 DCSRESATHAMUDQ-UHFFFAOYSA-N 294.398 4.690 0 40 CJAB c1ccc2c(Sc3nccc4ccccc34)nccc2c1 15109187 OCULTRHXDGMWAN-UHFFFAOYSA-N 288.375 4.934 0 40 CJAB c1ccc(COc2ccc(CNC3CCCCC3)cc2)cc1 16480398 YVRXBCBXFHCQQT-UHFFFAOYSA-N 295.426 4.688 0 40 CJAB O=Cc1c(-c2ccccc2)cc2sc3ccccc3n12 16756825 QOFGEWHGWAQYSL-UHFFFAOYSA-N 277.348 4.634 0 40 CJAB Cc1cc(N)c2oc(-c3cccc(Cl)c3Cl)nc2c1 70461430 NWUCWENPSZYISX-UHFFFAOYSA-N 293.153 4.692 0 40 CJAB CC1(C)[C@H]2CC[C@@]1(C)[C@@H](OC(=O)Nc1ccc(F)cc1)C2 221960343 CKTLAWUACUNFFS-YLVFBTJISA-N 291.366 4.589 0 40 CJAB CC(C)c1ccc(CN2CCC[C@H]2c2ccncc2)cc1 503147202 OKBJIEWJZKWKHV-IBGZPJMESA-N 280.415 4.542 0 40 CJAB Clc1cccc(Nc2nc3ccccc3s2)c1 67917 MWVTUILXPUCSFF-UHFFFAOYSA-N 260.749 4.693 0 40 CJAB CCc1ccccc1NC(=S)N[C@H](C)c1ccc(C)cc1 6946251 QCBWTXGEUZJADU-CQSZACIVSA-N 298.455 4.605 0 40 CJAB C[C@H](NCc1ccccn1)c1ccc(-c2ccccc2)cc1 8403258 VLDVXCCRGBQTHY-INIZCTEOSA-N 288.394 4.599 0 40 CJAB C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CCCC[C@@]43C)[C@@H]1CCC2=O 13507222 YJDYCULVYZDESB-USOAJAOKSA-N 274.448 4.988 0 40 CJAB CC(C)CNc1nc(-c2ccc(Cl)s2)cs1 22357512 UASGTDPMGZOELE-UHFFFAOYSA-N 272.826 4.593 0 40 CJAB COc1ccc(-c2nc3c(Cl)ccc(Cl)c3[nH]2)cc1 73634709 SAVWHIMWDZXTSG-UHFFFAOYSA-N 293.153 4.545 0 40 CJAB C[C@]12CC=CC[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(C)O 118926348 FRVHJVATKMIOPQ-IJMQKCTASA-N 288.475 4.946 0 40 CJAB Cc1ccc(Cl)cc1C(=O)CCC1CCCC1 304174993 MXQBASWGOLELHC-UHFFFAOYSA-N 250.769 4.802 0 40 CJAB CCCC(CCC)C(=O)c1ccc(SC)cc1 575358619 IVBFREDVQOXIBC-UHFFFAOYSA-N 250.407 4.808 0 40 CJAB Cc1cccc2nc(-c3cccs3)c(NCCC(C)C)n12 417144 JNXOOOBYRWZSRS-UHFFFAOYSA-N 299.443 4.829 0 40 CJAB Cc1cc(Cc2ccccc2)c(O)c(Cc2ccccc2)c1 1690403 QLNWUMDSXZTTRS-UHFFFAOYSA-N 288.390 4.882 0 40 CJAB S=C1SC2(CCCCCC2)NC2=C1CCCCC2 1702307 DTKGEAFPQADHNL-UHFFFAOYSA-N 281.490 4.919 0 40 CJAB CSc1cccc(NC(=O)C[C@@H](C)c2ccccc2)c1 5560232 JSINEXUMKWPOQG-CYBMUJFWSA-N 285.412 4.541 0 40 CJAB CCCCC[C@H](C)Nc1ncnc2sc3c(c12)CCC3 5937711 QUNUNTDYUNBIOE-NSHDSACASA-N 289.448 4.561 0 40 CJAB CC[C@H](C)c1ccccc1NC(=O)c1cccc(C)c1OC 9141450 NHMGWZMADLUKOE-ZDUSSCGKSA-N 297.398 4.769 0 40 CJAB c1ccc([C@H]2Nc3ccccc3-c3nc4ccccc4n32)cc1 13125186 RWRCHUYKIHRERJ-IBGZPJMESA-N 297.361 4.676 0 40 CJAB CCOc1ccc(NCc2ccc(OCC(C)C)cc2)cc1 19737669 XLWPPFVJXUAPQN-UHFFFAOYSA-N 299.414 4.732 0 40 CJAB CCC[C@H](NC(=O)Nc1ccccc1C)c1ccccc1 53976164 DCZSZTGHJRIEAU-KRWDZBQOSA-N 282.387 4.658 0 40 CJAB O=C(Cc1cccs1)c1ccc(-c2ccccc2)cc1 88150230 WWJRXJKEDSUPEO-UHFFFAOYSA-N 278.376 4.841 0 40 CJAB CCOc1ccc(CNc2cccc(C)c2C)cc1OCC 409116445 JAEOPBBJRFFRJC-UHFFFAOYSA-N 299.414 4.713 0 40 CJAB C/C=C\C/C=C\C=C\O/C=C/CCCCCCC(=O)O 2061000536 XEKJVECXSYXSCI-BHPPSSMVSA-N 278.392 4.978 0 40 CJAB O=C(Nc1ccccc1)[C@H](c1ccccc1)C1CCCC1 553154 QCDPHZJTCRGRKL-GOSISDBHSA-N 279.383 4.599 0 40 CJAB Clc1ccccc1SCc1nc2ccccc2[nH]1 1400795 DTMQMEOJFOYGJG-UHFFFAOYSA-N 274.776 4.509 0 40 CJAB Oc1c(Cc2ccccc2)cccc1Cc1ccccc1 1575623 DUCSXVAAPCQAEP-UHFFFAOYSA-N 274.363 4.574 0 40 CJAB CC(c1ccccc1)(c1ccccc1)[C@H](O)c1ccccc1 1706226 RYKVCHKQXJFGKQ-HXUWFJFHSA-N 288.390 4.726 0 40 CJAB Cc1cccc(CCC(=O)c2cc(F)c(F)c(F)c2)c1C 2517466 WFJGBCNWSBYRAQ-UHFFFAOYSA-N 292.300 4.536 0 40 CJAB CC(C)c1cccc(C(C)C)c1NC(=O)[C@H]1C[C@@H]1C 7669022 SFHIDSSCARDCCC-WFASDCNBSA-N 259.393 4.528 0 40 CJAB S=C(NC1CCCCC1)c1ccc(-c2ccccc2)cc1 13547000 RADKISTXAIDGFS-UHFFFAOYSA-N 295.451 4.951 0 40 CJAB CN(Cc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccccc1 14244309 XONQUKBFTVOLHA-UHFFFAOYSA-N 296.414 4.648 0 40 CJAB Cc1ccc(-c2ccsc2C(=O)N2CCC(C)CC2)cc1 15512623 FYORWOQZYSUESD-UHFFFAOYSA-N 299.439 4.596 0 40 CJAB Cc1ccsc1C(=O)N[C@@H](C)c1ccc(C(C)C)cc1 31249391 XEMXHDMFBKRPCW-ZDUSSCGKSA-N 287.428 4.671 0 40 CJAB Cc1cc(C)cc(NC(=O)c2cc3cc(Cl)ccc3o2)c1 39897565 QUDQBJGNXMLMFD-UHFFFAOYSA-N 299.757 4.955 0 40 CJAB Cc1c(Br)ccc(-c2ccccc2)c1C 81217753 KTMAJQCVAGJTIM-UHFFFAOYSA-N 261.162 4.733 0 40 CJAB Cc1cccc(C=O)c1OCc1c(Cl)cccc1Cl 95095127 LASHYEJFTRSZAS-UHFFFAOYSA-N 295.165 4.693 0 40 CJAB C[C@@H](C(=O)Nc1ccc(Cl)c(Cl)c1)c1ccccc1 95470990 XYDNEAMYTZYMNU-SNVBAGLBSA-N 294.181 4.736 0 40 CJAB Cc1cccc(N(C)c2ccc(Br)c(F)c2)c1 95915937 SMGKTPFWZRUKHJ-UHFFFAOYSA-N 294.167 4.665 0 40 CJAB C[C@@H]1CC(=O)Oc2c1cc(C(C)(C)C)cc2C(C)(C)C 96171827 NFQHWKSUWRLWKH-LLVKDONJSA-N 274.404 4.694 0 40 CJAB CC[C@H](NC(=S)Nc1cccc(C)c1)c1ccccc1C 225755658 YPVXIDYLABJIMO-KRWDZBQOSA-N 298.455 4.741 0 40 CJAB c1ccc(C2=NOC(c3ccccc3)(c3ccccc3)C2)cc1 974675 OLZDHCLFULGMCF-UHFFFAOYSA-N 299.373 4.755 0 40 CJAB Cc1ccc(NC(=O)Cc2cccc3ccccc23)cc1C 1006380 AEDWCUPSBOGBEC-UHFFFAOYSA-N 289.378 4.638 0 40 CJAB FC(F)(F)c1cccc(-c2cc3ccccc3[nH]2)c1 1519033 FVOVGGDWCKGEBL-UHFFFAOYSA-N 261.246 4.854 0 40 CJAB C1=Cc2ccccc2C(=C2CCOCC2)c2ccccc21 1560497 IAAXDUTUWFORPN-UHFFFAOYSA-N 274.363 4.783 0 40 CJAB COc1ccc(Oc2cc(C)c3cccc(C)c3n2)cc1 5620031 LMJNOIVZHRPHEQ-UHFFFAOYSA-N 279.339 4.653 0 40 CJAB CCCCOc1ccccc1C(=O)Nc1cc(C)ccc1C 14031991 PPHZKZNBTAZPLU-UHFFFAOYSA-N 297.398 4.735 0 40 CJAB CC(C)COc1ccccc1NCc1cccc(Cl)c1 19738298 NCPJXOZJIVDQEA-UHFFFAOYSA-N 289.806 4.987 0 40 CJAB Clc1nc(C2CC2)nc2scc(-c3ccccc3)c12 19803873 GDFQJKDEJAHULN-UHFFFAOYSA-N 286.787 4.889 0 40 CJAB in-vitro Cc1ccc(C)c(CC(=O)Nc2c(C)cccc2C(C)C)c1 20492341 YIFXKAGDQGLSBU-UHFFFAOYSA-N 295.426 4.916 0 40 CJAB O[C@H](c1ccc(Oc2ccccc2)cc1)c1ccsc1 40245256 LTAKVJFUEFJFTH-QGZVFWFLSA-N 282.364 4.622 0 40 CJAB CC1=CC[C@H]([C@H]2OC[C@@H]3[C@@H](C)C=C(C)[C@@H]2[C@@H]3C)CC1 102553224 VTXVEGAHFHYVAS-KGQBHFCXSA-N 260.421 4.596 0 40 CJAB O=[P@]1(Cc2ccccc2)CCC(O)=C1c1ccccc1 104183561 FGCDCVAQEKKSMZ-FQEVSTJZSA-N 284.295 4.880 0 40 CJAB Cc1cc(Cl)ccc1NC(=O)N1CC[C@H](C)C(C)(C)C1 546119416 SGOBDQVFSHXJCD-LBPRGKRZSA-N 294.826 4.548 0 40 CJAB Cc1ccc(NC(=O)c2oc3ccccc3c2C)cc1C 136461 ASLMBSACGWPXLO-UHFFFAOYSA-N 279.339 4.610 0 40 CJAB C[C@]1(C(=O)Nc2ccc(Cl)c(Cl)c2)C[C@@H]2C=C[C@H]1C2 979398 FYDCSLSOQWVTQG-FTGAXOIBSA-N 296.197 4.534 0 40 CJAB O=C(CCc1cccc(Cl)c1)c1cccc(Cl)c1 2517229 MSOMOSULKQZCCK-UHFFFAOYSA-N 279.166 4.809 0 40 CJAB CSc1ccc(C(=O)CCc2cccc(C)c2C)cc1 2517433 YSVJTTJBXGMLIZ-UHFFFAOYSA-N 284.424 4.841 0 40 CJAB Clc1ccc(N2Cc3ccccc3C2)cc1Cl 3635371 BIHLDHVLZLNYJM-UHFFFAOYSA-N 264.155 4.514 0 40 CJAB CC(C)C[C@H](C)[C@H]1CC[C@H](C)[C@H]1CC[C@@H](C)OC=O 4783310 ZQMZQVXLLNFHIE-FIDHJVLJSA-N 268.441 4.673 0 40 CJAB Clc1ccc(OCCCc2ccco2)c(Cl)c1 8048382 HZZGDFAAEXOMLE-UHFFFAOYSA-N 271.143 4.598 0 40 CJAB O=Cc1cccc(-c2nc3cc(Cl)cc(Cl)c3o2)c1 41127477 KEMAEHUKJVMVKL-UHFFFAOYSA-N 292.121 4.614 0 40 CJAB Cc1ccc(NC(=S)Nc2cccc(F)c2C)c(C)c1 71760522 RGIUKBWAPJGXSJ-UHFFFAOYSA-N 288.391 4.560 0 40 CJAB CC[C@H](N[C@@H](C)c1ccc(Cl)s1)c1ccncc1 95968429 XFXVLBCNKBTISY-JQWIXIFHSA-N 280.824 4.598 0 40 CJAB CCC1=C[C@@H]2Cc3nc4ccc(Cl)cc4c(N)c3[C@@H](C1)C2 100869899 RROMZQOFYWOWAP-RYUDHWBXSA-N 298.817 4.857 0 40 CJAB Cc1ccccc1NCc1cc(Cl)c(O)c(Cl)c1 409111749 DUTWIQAVOAOWQC-UHFFFAOYSA-N 282.170 4.620 0 40 CJAB Clc1ccccc1-c1csc(-c2cccnc2)n1 144892 AWXMZETVMGXGAP-UHFFFAOYSA-N 272.760 4.526 0 40 CJAB Cc1ccc(-c2coc3cc4oc(=O)ccc4cc23)cc1 517793 VDJHVGAQIUSMBY-UHFFFAOYSA-N 276.291 4.515 0 40 CJAB biogenic CCCCCNC(=O)c1sc2cc(C)ccc2c1Cl 2084125 PCXDHMOGSIQTFC-UHFFFAOYSA-N 295.835 4.783 0 40 CJAB O=C(Oc1ccc(Oc2ccccc2)cc1)C1CCCCC1 3260409 LFTNQFMWLKDNQT-UHFFFAOYSA-N 296.366 4.965 0 40 CJAB O=C(Cc1ccccc1)Nc1ccc(-c2ccccc2)cc1 6839411 NJSWIKDJLQNSPA-UHFFFAOYSA-N 287.362 4.535 0 40 CJAB Clc1cccc(CNC2CCCCCCC2)c1 7523553 VGWVLQVGUJUQEN-UHFFFAOYSA-N 251.801 4.543 0 40 CJAB CC(C)c1ccccc1NC(=O)CCc1ccc(F)cc1 18115070 LGYKQYSJOSQZBN-UHFFFAOYSA-N 285.362 4.520 0 40 CJAB C[C@H](NCc1cccc(F)c1)C12CC3CC(CC(C3)C1)C2 19996188 VUYPQTWYLBLXBN-GOBPUOAWSA-N 287.422 4.520 0 40 CJAB O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)Nc1ccc(Cl)cc1Cl 108899412 QNXWJNSEGNDGBD-DCAQKATOSA-N 298.213 4.758 0 40 CJAB CC(C)c1ccc(CCCNC(=O)Nc2ccccc2)cc1 222628378 LBXJEAXFSPCMBI-UHFFFAOYSA-N 296.414 4.564 0 40 CJAB C[C@]12CCCC[C@H]1CC[C@H]1[C@H]2CC[C@]2(C)CC(=O)C[C@H]12 245240897 UYNXNPZDSGEDON-FLYCALMHSA-N 274.448 4.988 0 40 CJAB CC(C)(C)c1cccc(C(=O)CCc2ccccc2)c1 575357816 SRGILQFQHGEALS-UHFFFAOYSA-N 266.384 4.800 0 40 CJAB CC(C)C(=O)Nc1cccc(-c2nc3ccccc3s2)c1 198408 YVARMHCWTQDXDV-UHFFFAOYSA-N 296.395 4.558 0 40 CJAB Clc1ccc(-c2ccnc(Sc3ccccc3)n2)cc1 1402084 FQAPJURRXWGLIB-UHFFFAOYSA-N 298.798 4.948 0 40 CJAB Cc1cc(C(=O)OCc2c(Cl)cccc2Cl)c(C)o1 2642793 TZFSWHHHKBFUKT-UHFFFAOYSA-N 299.153 4.560 0 40 CJAB CCCCNCc1ccc2c(c1)c1ccccc1n2CC 6868983 YXLXKCXBEPBEES-UHFFFAOYSA-N 280.415 4.704 0 40 CJAB Cc1cc2nc(/C=C/c3ccc(O)cc3)sc2cc1C 7746081 HHIXYKUOJXQYRX-VMPITWQZSA-N 281.380 4.789 0 40 CJAB Fc1ccc(-c2csc(-c3ccc(F)cc3)n2)cc1 7845411 QCRKORHSMOFJBA-UHFFFAOYSA-N 273.307 4.755 0 40 CJAB S=C(Nc1ccccc1)O[C@@H]1CC[C@@H]2CCCC[C@@H]2C1 16490074 UKHKQZCKYSOHDH-SQWLQELKSA-N 289.444 4.759 0 40 CJAB FC(F)(Cl)Oc1cc(C(F)(F)F)ccc1Cl 95215575 BWELQYHSMPTKKY-UHFFFAOYSA-N 281.007 4.527 0 40 CJAB C[C@@]12CC3CC(NC(=O)Nc4ccccc4)(C1)C[C@@](C)(C3)C2 100980697 CFZMQZKJKULLIZ-MJGSYPLASA-N 298.430 4.557 0 40 CJAB O=C(c1ccc(F)cc1C(F)(F)F)C1CCCCC1 382724527 PJFNBAAZYBKORG-UHFFFAOYSA-N 274.257 4.608 0 40 CJAB CCCCCNC(=O)c1cc2c(ccc3ccccc32)o1 408629822 IOBHDTLCPBMDCW-UHFFFAOYSA-N 281.355 4.506 0 40 CJAB O=C(c1cc(Cl)cc(F)c1Cl)C1CCCCC1 575360566 JZTPPORPUSUETB-UHFFFAOYSA-N 275.150 4.896 0 40 CJAB Cc1ccc2ncc(-c3ccc4c(N)c(C)ccc4n3)cc2c1 111728 PSNXASGDHYYINN-UHFFFAOYSA-N 299.377 4.649 0 40 CJAB Fc1ccc(-c2nnsc2SC2CCCCC2)cc1 1385730 YPRBOMFMTRDBST-UHFFFAOYSA-N 294.420 4.769 0 40 CJAB Oc1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1 1593897 KIZJKDGQKFCELU-UHFFFAOYSA-N 289.378 4.599 0 40 CJAB COc1ccc(F)cc1-c1csc(Cc2ccccc2)n1 8042419 QCLFDTSCSAHMMJ-UHFFFAOYSA-N 299.370 4.549 0 40 CJAB CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)/C=C/c1ccccc1 13404554 XUHLCFAFTMPEKX-SOVYVWIOSA-N 286.415 4.704 0 40 CJAB O=C(Nc1ccccc1-c1ccccc1)[C@@H]1CC=CCC1 15643589 SLYKFVIXMGILNF-MRXNPFEDSA-N 277.367 4.648 0 40 CJAB C[C@@H](Nc1ccccc1Br)c1ccccc1 19922598 LTRJAMPTYSTWNQ-LLVKDONJSA-N 276.177 4.622 0 40 CJAB Cc1ccc(C(=O)N[C@@H](C)c2ccc(Cl)s2)c(C)c1 33191632 OGPXOGORWVGVQI-NSHDSACASA-N 293.819 4.509 0 40 CJAB COc1ccc(Cl)cc1CNc1ccc(C)c(C)c1 35180024 QLCAPVLZLCNARY-UHFFFAOYSA-N 275.779 4.578 0 40 CJAB Cc1ccccc1NC(=O)N[C@H](C)c1cccc(Cl)c1 40095272 HABXCRYLUQHXBI-GFCCVEGCSA-N 288.778 4.531 0 40 CJAB Cc1ccc(NC(=O)Nc2ccc(Cl)cc2F)cc1C 51354171 NDBOLZGDMHBIIB-UHFFFAOYSA-N 292.741 4.740 0 40 CJAB Fc1cccc(SCc2cccc(Br)c2)c1 89064027 WJZZSOHVXLLJLG-UHFFFAOYSA-N 297.192 4.881 0 40 CJAB CCCCCc1ccc(NC(=O)N2CCC=C(F)C2)cc1 96013178 AAXBTLNDUAYUAR-UHFFFAOYSA-N 290.382 4.510 0 40 CJAB Cc1ccc([C@H](O)c2c(C)ccc3ccccc23)cc1 160998725 FZLSPXONULVAAP-IBGZPJMESA-N 262.352 4.538 0 40 CJAB Cc1cc(C)cc(-c2nc3ccc(-n4cccc4)cc3o2)c1 216740067 NDJVNPSVIPRPFM-UHFFFAOYSA-N 288.350 4.902 0 40 CJAB CCCC(=O)c1cc(Cl)cc(Cl)c1Cl 306480583 IZPCZTKSZRRFII-UHFFFAOYSA-N 251.540 4.630 0 40 CJAB Cc1cc(Cl)c(-c2nc3ccccc3o2)c(Cl)c1N 569856 OAXHIVBLGKKBPN-UHFFFAOYSA-N 293.153 4.692 0 40 CJAB c1ccc(Cc2cn3cc(-c4ccccc4)nc3s2)cc1 942186 YTBABLZEOMPRAQ-UHFFFAOYSA-N 290.391 4.654 0 40 CJAB CCCCC[C@H](CCC)COC(=O)COc1ccccc1 1656195 GBTDMCREHOULMN-INIZCTEOSA-N 292.419 4.605 0 40 CJAB CC(=O)O[C@H](CCc1ccc(Cl)cc1)c1ccccc1 1686444 UUCZNMNLONOQMS-QGZVFWFLSA-N 288.774 4.577 0 40 CJAB CCc1ccccc1NC(=O)c1ccc(F)c2ccccc12 3151086 KSCMFYPXZVXKJB-UHFFFAOYSA-N 293.341 4.794 0 40 CJAB c1ccc(-c2ccc(CNC3CCCCCC3)o2)cc1 7524265 UDKNIULMGAIRJU-UHFFFAOYSA-N 269.388 4.759 0 40 CJAB CC[C@@H](C)[C@@H](C(=O)Nc1ccc(C)cc1)c1ccccc1 7651942 DSUGVYFOEXQUFW-CRAIPNDOSA-N 281.399 4.763 0 40 CJAB O=C(c1ccc2ccccc2c1)N1CCC[C@@H]2CCCC[C@H]21 14672681 LOQXHPNAVKOKTJ-QFBILLFUSA-N 293.410 4.635 0 40 CJAB CCOC(=O)/C=C(\C)[C@@H](F)CC[C@@H](C)CCC=C(C)C 17378266 OTKIGOQOBINIIB-NEWSFODOSA-N 284.415 4.997 0 40 CJAB Cc1ccc(C(=O)c2cc(Cl)ccc2Cl)c(C)c1 36940999 NYEUUXNNSRMRIR-UHFFFAOYSA-N 279.166 4.841 0 40 CJAB Clc1cccc2sc(Cc3ccccc3)nc12 45920905 OXMXMECSAPPVNW-UHFFFAOYSA-N 259.761 4.541 0 40 CJAB Cc1c(F)cccc1NC(=O)Nc1ccc(F)c(Cl)c1 51354539 ARNJDIHVCVJLBD-UHFFFAOYSA-N 296.704 4.571 0 40 CJAB Cc1ccc(/C=C/C(=O)N[C@H](C)c2ccc(C)cc2C)cc1 59351580 VAHLJETYLXTTEP-DPCFLFMUSA-N 293.410 4.502 0 40 CJAB c1ccc(C2(c3ccccc3)N=N[C@H]3[C@H]4CC[C@@H](C4)[C@@H]32)cc1 103750743 KMGIZFUYWMDNIG-LNMJFAINSA-N 288.394 4.811 0 40 CJAB O=Cc1ccc2oc(-c3cc(Cl)ccc3Cl)nc2c1 216797084 SDOALNPNKCOPTL-UHFFFAOYSA-N 292.121 4.614 0 40 CJAB O=Cc1cc(Cl)ccc1OCc1ccc2ccccc2c1 216943765 FSOVJVWJUXKMCW-UHFFFAOYSA-N 296.753 4.885 0 40 CJAB CCCCOc1c(Cl)cc(C(C)(C)C)cc1C(=O)O 225283481 QNKSPCKNMRUURL-UHFFFAOYSA-N 284.783 4.515 0 40 CJAB COc1ccc([C@H]2CC(=O)C[C@@H](c3ccccc3)S2)cc1 584906282 PCCNRVMWSJNMTE-ZWKOTPCHSA-N 298.407 4.574 0 40 CJAB Cc1ccc(Nc2ccnc(Nc3ccc(C)cc3)n2)cc1 385034 BOLXBVMXBFQRJY-UHFFFAOYSA-N 290.370 4.581 0 40 CJAB CCCC[C@@H](CC)C(=O)Nc1ccc(C)c(Cl)c1 2057680 NJYNKXNHXKIELD-GFCCVEGCSA-N 267.800 4.803 0 40 CJAB Cc1ccc([C@@H](C)NC(=S)Nc2cc(C)cc(C)c2)cc1 6966387 ACARBMJKYCOHKP-OAHLLOKOSA-N 298.455 4.659 0 40 CJAB CSc1ccccc1C(=O)N[C@@H](C)c1cc(C)ccc1C 13670885 QXEWMUJCQLWDFZ-AWEZNQCLSA-N 299.439 4.516 0 40 CJAB CCc1cccc(C)c1NC(=O)c1ccc(Cl)cc1F 15577524 HBAXOOAAHXUNAZ-UHFFFAOYSA-N 291.753 4.602 0 40 CJAB CC1=C2CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]2CC1 16990836 VBXVNLLGCLHXDG-MKXGPGLRSA-N 270.416 4.829 0 40 CJAB CCOc1cccc(CNc2cccc(Cl)c2C)c1 32122077 GOECIOXFHFAYOJ-UHFFFAOYSA-N 275.779 4.659 0 40 CJAB Cc1sc2[nH]c(-c3ccccc3)nc(=S)c2c1C 58159428 KMLNIGIIURLDHI-UHFFFAOYSA-N 272.398 4.638 0 40 CJAB CC(C)CCO[C@H]1C[C@@H](c2ccccc2)O[C@H]2CCC[C@H]12 257272212 NBLYMCRYPFOOSJ-VJANTYMQSA-N 288.431 4.748 0 40 CJAB Cc1ccc(C[C@@H](C)NCc2cccc3[nH]ccc23)c(C)c1 520228806 LFZMEKZWLOTPDU-MRXNPFEDSA-N 292.426 4.506 0 40 CJAB CC(C)C[C@@H](N)C1(c2cccc3ccccc23)CCC1 1772715088 ZJIZYJIJVIFMRH-GOSISDBHSA-N 267.416 4.635 0 40 CJAB CSc1ccccc1N1Cc2cc(C)c(C)cc2C1 559668 UMKBHHFFENYRIH-UHFFFAOYSA-N 269.413 4.546 0 40 CJAB c1ccc(CC2(Cc3ccccc3)SCCS2)cc1 1729219 OMKHHIQGKVVHOH-UHFFFAOYSA-N 286.465 4.648 0 40 CJAB CCc1c(-c2ccc(Cl)cc2)cc2ccccn12 4769885 VRFXEQWKMQODDW-UHFFFAOYSA-N 255.748 4.822 0 40 CJAB c1cc2nc(c1)CSCCCCCCCCSC2 4773700 MIOOVECYJVBYKP-UHFFFAOYSA-N 281.490 4.902 0 40 CJAB CC[C@H](C)c1ccc(Oc2ccc(F)cc2N)cc1 14629955 WTPTZMOVXZMNEY-NSHDSACASA-N 259.324 4.714 0 40 CJAB Brc1ccc(NC2CCCCCC2)cc1 21014092 CZKVVTXABBECMC-UHFFFAOYSA-N 268.198 4.584 0 40 CJAB O=C(O)c1cc(-c2ccc(Cl)cc2)c2ccsc2c1 34111740 NUOSKKGCLQNEPV-UHFFFAOYSA-N 288.755 4.920 0 40 CJAB C[C@H](N[C@H]1CCCC[C@@H]1C(F)(F)F)c1ccccc1F 37099853 IWZXPKQXHJOJOA-JKOKRWQUSA-N 289.316 4.597 0 40 CJAB CC12N=NC(C)([C@@H]3c4ccccc4[C@H]31)[C@H]1c3ccccc3[C@@H]12 101036385 CRIQNJGNFFEAIU-ZNXRSXASSA-N 286.378 4.745 0 40 CJAB CC(C)C1=CC2=CC[C@@H]3[C@@](C)(N)CCC[C@@]3(C)[C@@H]2CC1 225749955 WGUAVOHEVMETEV-XWSJACJDSA-N 273.464 4.833 0 40 CJAB CC[C@H](C)NCc1ccc(-c2cccc(Cl)c2C)o1 7539026 OYTDLYDXZMLLJY-NSHDSACASA-N 277.795 4.797 0 40 CJAB Cc1ccoc1C(=O)Nc1ccc2oc3ccccc3c2c1 12819300 AAPBCAVIHRDEFJ-UHFFFAOYSA-N 291.306 4.740 0 40 CJAB CC[C@H](NC(=O)c1ccccc1SC)c1ccc(C)cc1 20045782 PSUOYVVBOVBLQH-INIZCTEOSA-N 299.439 4.598 0 40 CJAB Cc1ccc(NC(=O)N[C@H](C)c2ccc(C)cc2C)c(C)c1 28221272 JLTCTBHJHPDULW-MRXNPFEDSA-N 296.414 4.803 0 40 CJAB O=C(c1ccc(Cl)cc1)c1ccc(C(F)(F)F)cc1 32178956 RHOAOVIKZMOITD-UHFFFAOYSA-N 284.664 4.590 0 40 CJAB O=Cc1cc(Cl)cc(Cl)c1OCc1cccc(F)c1 35662234 MCDWYWXZABMRDO-UHFFFAOYSA-N 299.128 4.524 0 40 CJAB CCc1ccc2oc(-c3ccc(Cl)cc3)nc2c1 59691908 LMHONHVFQVNFFE-UHFFFAOYSA-N 257.720 4.711 0 40 CJAB Brc1cccc2ccc(-c3ccccc3)nc12 82049635 KORMPLQVNKCGIQ-UHFFFAOYSA-N 284.156 4.664 0 40 CJAB Cc1ccc(C(=O)c2c(F)cccc2Cl)cc1Cl 95916390 DRZRHPDDOREMRD-UHFFFAOYSA-N 283.129 4.672 0 40 CJAB CC(C)(C)c1ccc2c(c1)N[C@@H](c1ccccc1)CO2 96531363 KSAKOZSQNSJZLV-MRXNPFEDSA-N 267.372 4.530 0 40 CJAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)CCC2CCCCC2)C1 102232127 DCJLAIGDYQBEHS-QFBILLFUSA-N 291.479 4.774 0 40 CJAB N=c1c2ccccc2nc2n1CCCCCCCCCCC2 102817717 RVBSLUQLFIASQC-UHFFFAOYSA-N 297.446 4.583 0 40 CJAB Cc1cc(C(=O)CCC2CCCC2)ccc1Cl 304172292 LVZLIIINPPJJLK-UHFFFAOYSA-N 250.769 4.802 0 40 CJAB CCCC[C@H](CC)C(=O)c1ccc(N(CC)CC)cc1 575358009 AWCPATXZWPDMOV-HNNXBMFYSA-N 275.436 4.932 0 40 CJAB Cc1ccc(Nc2c3c(nc4ccccc24)CCC3)cc1 122819 NAUVDUAFMRTQQN-UHFFFAOYSA-N 274.367 4.776 0 40 CJAB CCCc1c(C)nc2ccc(Br)cc2c1Cl 291366 DSKGRITZMPDOBL-UHFFFAOYSA-N 298.611 4.912 0 40 CJAB Cc1ccc(C)c(C(=O)CCc2cccc(Cl)c2)c1 2517235 KFFWAPCWCXSSPB-UHFFFAOYSA-N 272.775 4.772 0 40 CJAB Cc1cc(C)cc(CCC(=O)c2c(C)cccc2C)c1 2517703 DYBDACNXZSXLLX-UHFFFAOYSA-N 266.384 4.736 0 40 CJAB Cc1ccc(-c2nc(-c3ccccc3F)cs2)cc1 3328123 JVJKAMOTBFVSOZ-UHFFFAOYSA-N 269.344 4.925 0 40 CJAB CC(C)[C@H]1CC[C@@](C)(C(=O)OC/C=C/c2ccccc2)C1 5458093 KMIWLZOYNVMFMH-TZCMGQOBSA-N 286.415 4.705 0 40 CJAB CC(C)CCC[C@@H](C)NC(=O)c1cccc2ccccc12 5497679 AMFYZQCKLLPYBN-OAHLLOKOSA-N 283.415 4.784 0 40 CJAB Clc1cccc(-c2ccc(CNC3CCCC3)o2)c1 7524816 GMIQRHSYDGDYIU-UHFFFAOYSA-N 275.779 4.632 0 40 CJAB CC[C@H](NC(=O)c1cc2ccccc2o1)c1ccc(C)cc1 7792409 VROJZJVNSIDZED-INIZCTEOSA-N 293.366 4.622 0 40 CJAB Cc1ccc(NC(=O)C2(c3cccs3)CCCC2)c(C)c1 12157918 JWUHLHIYLOTSFF-UHFFFAOYSA-N 299.439 4.815 0 40 CJAB Cc1ccc2c(c1)-c1cc(C)nn1[C@@H](c1sccc1C)N2 13132420 RWQHEWFWLKRKOL-KRWDZBQOSA-N 295.411 4.509 0 40 CJAB COc1ccc(CCNc2ccc(Cl)cc2Cl)cc1 19737834 QVUKSLQVRMVRDQ-UHFFFAOYSA-N 296.197 4.657 0 40 CJAB FC(F)(F)c1cccc2c(Br)cccc12 95889655 MMRSUDXSSYTCRV-UHFFFAOYSA-N 275.067 4.621 0 40 CJAB Cc1cc2ccccc2n1-c1cc(N)cc(C(F)(F)F)c1 228934458 RHKQRKOMFXLCIV-UHFFFAOYSA-N 290.288 4.540 0 40 CJAB CCOc1ccc(CNc2ccc(C)cc2C)cc1OCC 409112032 BMFCUWUJBPBAFB-UHFFFAOYSA-N 299.414 4.713 0 40 CJAB CC[C@H](C)c1ccccc1NC(=O)c1ccc(C)cc1 383653 MGXFFRIQRMBOMO-AWEZNQCLSA-N 267.372 4.761 0 40 CJAB COc1ccc2c(-c3ccccc3)cc(=S)[nH]c2c1 1094743 DXKWNVKAOKZLGP-UHFFFAOYSA-N 267.353 4.573 0 40 CJAB O=C1C[C@@H](c2ccccc2)O[C@H](c2ccccc2Cl)C1 1872834 MPUNEXDKOMSWGR-IRXDYDNUSA-N 286.758 4.502 0 40 CJAB CCc1ccccc1NC(=O)c1ccc(C(C)C)cc1 2729620 BRXYLWVWUYELLH-UHFFFAOYSA-N 267.372 4.625 0 40 CJAB C[C@@H](Nc1ncnc2sccc12)c1ccc(Cl)cc1 8063941 QWCKDGOZGMANQA-SECBINFHSA-N 289.791 4.518 0 40 CJAB CCCCCCc1ccc(C(=O)c2cc(C)ccn2)cc1 45028621 SNCKUHYLEGVRNI-UHFFFAOYSA-N 281.399 4.744 0 40 CJAB CC(C)Oc1ccc(NC(=O)C(C)(C)C)c2ccccc12 225785830 IFGIHBTWHYUJFW-UHFFFAOYSA-N 285.387 4.612 0 40 CJAB CCOC(=O)c1ccc(C(=O)C[C@@H](C)CC(C)(C)C)cc1 575361917 RYPQARBYPKHJRM-CYBMUJFWSA-N 290.403 4.508 0 40 CJAB CC(C)Oc1nc(-c2ccccc2Cl)nc2ccccc12 102218 HUTUBDXRWSWVKW-UHFFFAOYSA-N 298.773 4.737 0 40 CJAB ClC1(Cl)[C@@H]2c3ccccc3-c3ccccc3[C@H]21 1557151 HQGMQJUEHLYMOY-ZIAGYGMSSA-N 261.151 4.722 0 40 CJAB Cc1ccc(CNC23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)cc1 6841135 LZGHREGAZVJULL-REPIYIIUSA-N 283.459 4.834 0 40 CJAB CCc1ccc(Oc2ccc(N)cc2C(F)(F)F)cc1 14630266 OTZFHTFJZBULTD-UHFFFAOYSA-N 281.277 4.642 0 40 CJAB Cc1ccc(C(=O)c2ccc(Cl)cc2Cl)c(C)c1 32264443 OFXDOMVRRXXDFJ-UHFFFAOYSA-N 279.166 4.841 0 40 CJAB C[C@H](NC(=O)[C@@H]1CC=CCC1)c1ccc(Cl)c(Cl)c1 42161960 UAEIZWLLFNTWHF-WDEREUQCSA-N 298.213 4.527 0 40 CJAB O=C(Nc1cccc(Cl)c1)Nc1cccc(Cl)c1F 44845031 RZHOPXDRGZZZFI-UHFFFAOYSA-N 299.132 4.777 0 40 CJAB Cc1ccc(F)c(NC(=S)Nc2c(C)cccc2C)c1 47368077 CSNUACZMZDOWEL-UHFFFAOYSA-N 288.391 4.560 0 40 CJAB COc1ccc(C=O)cc1COc1cc(C)ccc1C(C)C 95098621 PFDXZLSTDBAMIU-UHFFFAOYSA-N 298.382 4.519 0 40 CJAB CC(C)CCSc1ccc(C(=O)C(F)(F)F)cc1 95731663 SEQAVIAXSRVQNN-UHFFFAOYSA-N 276.323 4.570 0 40 CJAB Cc1cc(-c2ccccc2)cc(C)c1Br 113850143 OBGLZCFMKVODIR-UHFFFAOYSA-N 261.162 4.733 0 40 CJAB O=C(c1cccc2ccccc12)c1coc2cc(O)ccc12 218709594 AKUIQPCOKKHZAT-UHFFFAOYSA-N 288.302 4.523 0 40 CJAB CC(C)c1ccc([C@@H]2NN=C(c3ccccc3)S2)cc1 2915911 SMSSUOGAYGGUJG-QGZVFWFLSA-N 282.412 4.507 0 40 CJAB ClC1(Cl)C[C@@H]1COc1ccc(-c2ccccc2)cc1 3412522 DRKSGPQXPONTQM-CQSZACIVSA-N 293.193 4.926 0 40 CJAB CC(C)(C)C(=O)CSc1nc2cc(Cl)ccc2s1 7778966 ASFHSRJZIHITJH-UHFFFAOYSA-N 299.848 4.657 0 40 CJAB Cc1cccc(NC(=O)Cc2coc3c(C)c(C)ccc23)c1 8206388 JSMFLCHVOHQPIB-UHFFFAOYSA-N 293.366 4.539 0 40 CJAB CCc1ccc(CCC(=O)Nc2ccc(C(C)C)cc2)cc1 10361862 TYEUBFKNZHHECK-UHFFFAOYSA-N 295.426 4.944 0 40 CJAB Cc1cc(C)cc(NC(=O)NC2CCCCCCC2)c1 15952142 OSEBKBHBMGFWJH-UHFFFAOYSA-N 274.408 4.538 0 40 CJAB Clc1ccc(-c2ccc(Oc3ccccc3)cc2)nn1 26420517 NKFMLGCMNUVKOR-UHFFFAOYSA-N 282.730 4.589 0 40 CJAB CC(C)c1ccc(C(=O)c2ccccc2Cl)cc1 37506467 MFXGAJQJEQICNK-UHFFFAOYSA-N 258.748 4.694 0 40 CJAB CCCCN1CCCC[C@@H]1c1cnc2ccccc2c1 72219589 AWFYAKZEQBVORD-GOSISDBHSA-N 268.404 4.562 0 40 CJAB CC1(C)C[C@H]2C[C@@](C)(CN2Cc2ccc(Cl)cc2)C1 100211776 MQDQZJUGDQLEDM-DOTOQJQBSA-N 277.839 4.741 0 40 CJAB CCN(CC)CCOc1ccc(/C=C/c2ccccc2)cc1 1680911 BXEBFKORKYWQLG-ZHACJKMWSA-N 295.426 4.578 0 40 CJAB CCc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1 5699902 QBDQLMVZBSWABE-UHFFFAOYSA-N 293.288 4.520 0 40 CJAB COc1ccc(CCNCC[C@@H](C)CCC=C(C)C)cc1 6558891 HCVNERPKXUQQKR-KRWDZBQOSA-N 289.463 4.600 0 40 CJAB Clc1ccccc1Cn1c(C2CC2)nc2ccccc21 27587692 FJLZAZQHICWMIX-UHFFFAOYSA-N 282.774 4.615 0 40 CJAB c1ccc2cc(-c3csc(C4CC4)n3)ccc2c1 28334824 DDDOERKQFWTOQE-UHFFFAOYSA-N 251.354 4.841 0 40 CJAB CCCN(CCC)c1ccc(SC(C)(C)C)cn1 72225290 WLNATYFPSUAXFP-UHFFFAOYSA-N 266.454 4.599 0 40 CJAB Cc1cccc2nc(-c3ccc4ccccc4c3)oc12 73639202 OOQOQFYAPPZFCB-UHFFFAOYSA-N 259.308 4.956 0 40 CJAB Cc1cc(C)c(C(=O)Nc2ccc(F)c(Cl)c2)cc1C 225642356 WATQDEZKAOAUEC-UHFFFAOYSA-N 291.753 4.657 0 40 CJAB Cc1ccc(C(=O)CCc2cc(C)ccc2C)c(C)c1 2517545 ZNHLNUXKGKXQHU-UHFFFAOYSA-N 266.384 4.736 0 40 CJAB Cc1cc(O)ccc1C1(c2ccc(O)cc2C)CCCCC1 2564430 HTRZACCZTFTAIA-UHFFFAOYSA-N 296.410 4.965 0 40 CJAB CCCCCc1ccc(C(=O)c2ccc(OC)cc2)cc1 2574668 ULPIDYVRSWPDIJ-UHFFFAOYSA-N 282.383 4.659 0 40 CJAB CCc1ccccc1Oc1ccc(N)c(C(F)(F)F)c1 14630364 IIRDUVUUHRTCFO-UHFFFAOYSA-N 281.277 4.642 0 40 CJAB CCOc1ccc2ccccc2c1-c1nc2ccccc2[nH]1 41005045 HCIXDXBTIVGYDX-UHFFFAOYSA-N 288.350 4.782 0 40 CJAB Cc1ccc(Nc2nc3ccccc3o2)cc1Cl 199811495 GCEKMMOWOBYJBC-UHFFFAOYSA-N 258.708 4.533 0 40 CJAB Cc1ccc(C[C@H](C)NCc2cccc3[nH]ccc23)c(C)c1 520228805 LFZMEKZWLOTPDU-INIZCTEOSA-N 292.426 4.506 0 40 CJAB Cc1cccc(NC(=O)c2cc(Cl)ccc2Cl)c1C 60709 AYZJKYVWADZHIU-UHFFFAOYSA-N 294.181 4.863 0 40 CJAB CC(=O)O[C@@H](CCc1ccccc1)c1ccc(Cl)cc1 1686443 IZNQPYHCLKDIEI-KRWDZBQOSA-N 288.774 4.577 0 40 CJAB c1ccc(-c2cc(-c3ccc[nH]3)nc3ccccc23)cc1 6757267 UCIBZOBLRNDJEA-UHFFFAOYSA-N 270.335 4.897 0 40 CJAB Cc1ccc(NC(=S)Nc2ccc(F)cc2C)c(C)c1 6964865 ILIHVOQSIOBHED-UHFFFAOYSA-N 288.391 4.560 0 40 CJAB C[C@H](NCc1ccc(Cl)c(Cl)c1)c1ccccc1 8534244 UPVOFVSWUXCMJR-NSHDSACASA-N 280.198 4.844 0 40 CJAB Clc1ccc2[nH]cc(Sc3ccccc3)c2c1 14982466 CCHHXGFVRASIEZ-UHFFFAOYSA-N 259.761 4.973 0 40 CJAB CCc1cccc(CC)c1NC(=O)Cc1cc(C)ccc1C 20460396 GRZIBZCSVBNIDN-UHFFFAOYSA-N 295.426 4.609 0 40 CJAB CC(C)C[C@@]1(C)Nc2ccccc2C(=O)N1c1ccccc1 20636648 GGDHUGZIIBHOHW-IBGZPJMESA-N 294.398 4.521 0 40 CJAB CSc1ccc(C(=O)c2cccc3ccccc23)cc1 33995388 KWCATMAOAHUFOC-UHFFFAOYSA-N 278.376 4.793 0 40 CJAB Clc1cc(CSc2ccc3ccccc3n2)ccn1 58008990 SUUSXFAXNFAXMD-UHFFFAOYSA-N 286.787 4.576 0 40 CJAB Brc1ccccc1CSc1ccccc1 70130594 FYLAMJZUDZZFTN-UHFFFAOYSA-N 279.202 4.741 0 40 CJAB CCc1ccccc1NC(=S)Nc1ccc(C)cc1F 71326053 CFEDWUWYCBKPRA-UHFFFAOYSA-N 288.391 4.505 0 40 CJAB CC(C)CO[C@@H](CC(C)C)c1ccc(S)cc1 72220259 DSFJFIGRUXLIKS-HNNXBMFYSA-N 252.423 4.735 0 40 CJAB FC(F)(F)c1ccc(Cl)c(OCc2ccccc2)c1 95733726 DZNVAVHQOFAJPS-UHFFFAOYSA-N 286.680 4.938 0 40 CJAB Nc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1 202095 TVBKVVGZNIFKNK-UHFFFAOYSA-N 294.741 4.884 0 40 CJAB CCN(C(=O)c1ccc2c3c(cccc13)C=C2)c1ccccc1 1702019 AWAJYBCYWFJAED-UHFFFAOYSA-N 299.373 4.990 0 40 CJAB CCCC[C@H](C(=O)O)c1ccc(-c2ccccc2)cc1 2042228 MGZPEPHDIXDHFK-KRWDZBQOSA-N 268.356 4.712 0 40 CJAB CCOc1ccc2nc(C)cc(Nc3ccccc3C)c2c1 5585070 UXBUZXOVBLKKMW-UHFFFAOYSA-N 292.382 4.994 0 40 CJAB c1coc(CNc2nc(-c3ccc4c(c3)CCC4)cs2)c1 7736039 OWCKWOGJEBWNSR-UHFFFAOYSA-N 296.395 4.504 0 40 CJAB Cc1nn2c(c1-c1ccccc1)N=CC[C@H]2c1ccccc1 14607095 WANWNMSQEXJSSZ-KRWDZBQOSA-N 287.366 4.554 0 40 CJAB CC[C@H](C)c1ccc(Oc2cc(C)ccc2N)cc1 14629788 FIDUJCPMGCNJPO-ZDUSSCGKSA-N 255.361 4.883 0 40 CJAB CN[C@H]1CC[C@@H](c2ccc(Cl)cc2)c2ccccc21 29312154 LLMOMOOMHWFGRN-YOEHRIQHSA-N 271.791 4.526 0 40 CJAB in-vitro Cc1ccc(NC(=O)[C@H](C)Oc2ccccc2C(C)C)cc1 30873644 YWRFDXZTOOBYIB-HNNXBMFYSA-N 297.398 4.524 0 40 CJAB Cc1ccc(C)c(NC(=O)c2cc3cccc(C)c3o2)c1 41306674 SSBDLZLISSNSAS-UHFFFAOYSA-N 279.339 4.610 0 40 CJAB CCSc1ccccc1NC(=S)Nc1ccccc1 44903470 AMIMOUSJBUREAI-UHFFFAOYSA-N 288.441 4.608 0 40 CJAB CCN(C(=S)Nc1cc(C)cc(C)c1)c1cccc(C)c1 72332184 COWOTHOTVSECJS-UHFFFAOYSA-N 298.455 4.835 0 40 CJAB CCc1c(C)nc2c(Br)cccc2c1Cl 84505 YMZRJGBPRDJTSW-UHFFFAOYSA-N 284.584 4.522 0 40 CJAB Sc1ccc2ccccc2c1CNC1CCCCC1 1688816 YXKQKQZHQXDFIU-UHFFFAOYSA-N 271.429 4.551 0 40 CJAB CCCCCC[C@@H]1C[C@H]1C(=O)Nc1ccc(C)cc1C 3155837 KNKUAMYLUYFBHJ-HZPDHXFCSA-N 273.420 4.848 0 40 CJAB CC(C)CC[C@@H](CCNCc1ccco1)c1ccco1 5204621 FEMFSPIVXCQTOB-HNNXBMFYSA-N 275.392 4.572 0 40 CJAB CCC(CC)(c1ccccc1)[C@H](OC(N)=O)c1ccccc1 5498104 XRVBJGOZWAEMDV-QGZVFWFLSA-N 297.398 4.581 0 40 CJAB Cc1ccc(N)c(Oc2cc(C(C)C)ccc2C)c1 14629738 YLCQAJUXKTZZJF-UHFFFAOYSA-N 255.361 4.801 0 40 CJAB CC(C)c1ccc2oc(-c3ccc(F)cc3)nc2c1 62537345 NXMLIPWMHVLLMJ-UHFFFAOYSA-N 255.292 4.757 0 40 CJAB COc1ccc2c(c1)CC[C@@H]1[C@@H]3CC=C[C@@]3(C)CC[C@@H]21 67665067 HDBRXSVHQAGDAZ-VJANTYMQSA-N 268.400 4.717 0 40 CJAB Cc1ccc(OCc2ccc(Br)cc2)cc1C 70133502 JNTFMSQXRQQKHO-UHFFFAOYSA-N 291.188 4.645 0 40 CJAB Cc1cc(OC(=O)c2cccc(Cl)c2)ccc1Cl 454560 UEXVKRHRWJAGJQ-UHFFFAOYSA-N 281.138 4.521 0 40 CJAB O=C(Nc1ccc2c(c1)Cc1ccccc1-2)C1CCCCC1 1017381 DBEWKNGMGACCPD-UHFFFAOYSA-N 291.394 4.777 0 40 CJAB Cc1cc(C)c(NC(=O)[C@H](C)Sc2ccccc2)c(C)c1 3383310 IOQLNWFRYLUOQH-HNNXBMFYSA-N 299.439 4.731 0 40 CJAB CSc1cccc2sc(NCc3ccccc3)nc12 5122870 YZUFNHJWDAUZKF-UHFFFAOYSA-N 286.425 4.630 0 40 CJAB CCN(C(=S)Nc1ccc(C)c(C)c1)C1CCCCC1 6333263 ODQKFXPFXDCZRP-UHFFFAOYSA-N 290.476 4.655 0 40 CJAB Cc1ccc(N)c(Oc2ccccc2Cc2ccccc2)c1 14629742 XXGIHYKSBYCBFM-UHFFFAOYSA-N 289.378 4.960 0 40 CJAB O=C(O)CCc1c(-c2ccccc2)[nH]c2ccc(Cl)cc12 19725565 ZXGAMSQGBBFFTJ-UHFFFAOYSA-N 299.757 4.506 0 40 CJAB Cc1cc2nc([C@H](C)Oc3ccccc3C)[nH]c2cc1C 21658904 XPHJPBUECVVDTF-AWEZNQCLSA-N 280.371 4.628 0 40 CJAB COC(=O)c1ccoc1CSc1ccc2ccccc2c1 23439347 VFSSRYRQZLDXPX-UHFFFAOYSA-N 298.363 4.512 0 40 CJAB Cc1cc(Br)ccc1C(=O)C1CCCCC1 49877291 OFHKJTKOVVLCMR-UHFFFAOYSA-N 281.193 4.521 0 40 CJAB O=C(Nc1cccc(Nc2ccccc2)c1)c1ccccc1 98076335 KMVDSSFPPMWAIJ-UHFFFAOYSA-N 288.350 4.683 0 40 CJAB Cc1cc(-c2nc3ccccc3s2)ccc1Cl 216734314 RHNMLJLRLCNJES-UHFFFAOYSA-N 259.761 4.925 0 40 CJAB CN(CCC1CCCCC1)CCC1CCCCC1 1482028 VEKYMVTZQGCUAQ-UHFFFAOYSA-N 251.458 4.859 0 40 CJAB Oc1ccc2ccccc2c1/C=C1\C=Nc2ccccc21 1735894 LTNFCZVRUOECKK-SDNWHVSQSA-N 271.319 4.802 0 40 CJAB COc1ccc(C(=O)c2ccc(C)c3c(C)cccc23)cc1 1871114 QCQMUKGRUUUMDI-UHFFFAOYSA-N 290.362 4.696 0 40 CJAB C=C1C=C[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@H]12 4024379 MYVNEGIKJOXOIB-GCLMUHHRSA-N 282.427 4.851 0 40 CJAB biogenic CCCCC[C@@H](C)NC(=O)c1ccc(C(C)C)cc1 6042445 FLJWAFKKLDNFDH-CQSZACIVSA-N 261.409 4.509 0 40 CJAB Fc1cccc(CSc2ccc(Cl)cc2)c1 6321600 RTEQVXMOMRTGBF-UHFFFAOYSA-N 252.741 4.771 0 40 CJAB CSc1ccc(CNC(C)(C)CC(C)(C)C)cc1 6857394 HPQKXKIASYQDON-UHFFFAOYSA-N 265.466 4.713 0 40 CJAB Cc1csc(Sc2nc(-c3ccccc3)cs2)n1 12767560 OKLVPAORKBVGBS-UHFFFAOYSA-N 290.438 4.726 0 40 CJAB Cc1cccc(O[C@@H](C)c2nc3cc(C)c(C)cc3[nH]2)c1 33004161 LJIWAIZUZBSNLF-AWEZNQCLSA-N 280.371 4.628 0 40 CJAB CC[C@H](C(=O)c1ccc(Cl)c(OC)c1)c1ccccc1 167934378 LOPIEEKQNXWQKH-AWEZNQCLSA-N 288.774 4.725 0 40 CJAB O=C(Cc1cccs1)c1ccc(-c2ccccc2)c(F)c1 575357649 PZUIHEGDMWQCHF-UHFFFAOYSA-N 296.366 4.980 0 40 CJAB CCCC(CCC)C(=O)c1cc(F)cc(Cl)c1 575357917 HVYBKNAVLULBNS-UHFFFAOYSA-N 256.748 4.878 0 40 CJAB CCCCCc1ccc(C(=O)Cc2cccs2)cc1 575359153 VNPOALZZXHSMFX-UHFFFAOYSA-N 272.413 4.906 0 40 CJAB Cc1oc2ccccc2c1-c1ccc2ccccc2n1 35282 MLKHQNPRJFFMQJ-UHFFFAOYSA-N 259.308 4.956 0 40 CJAB Clc1ccc(-c2nc3ccccc3o2)c(Cl)c1 236185 UHLGOZRQHWGNEB-UHFFFAOYSA-N 264.111 4.802 0 40 CJAB Cc1ccc(C)c(CSCc2nc3ccccc3[nH]2)c1 560843 DPHCFZKFUWXVEC-UHFFFAOYSA-N 282.412 4.613 0 40 CJAB CN(c1ccc(Cl)cc1)c1ccnc(C(F)(F)F)c1 1406268 CGLWQGXZQRPJBS-UHFFFAOYSA-N 286.684 4.522 0 40 CJAB O=C(Oc1ccc2ccccc2c1)c1ccccc1Cl 3958700 SZXKYXASVKDBMN-UHFFFAOYSA-N 282.726 4.712 0 40 CJAB Cc1ccc(Cl)cc1NC(=O)Nc1c[nH]c2ccccc12 5299980 UJRDAFCGJMWJEH-UHFFFAOYSA-N 299.761 4.774 0 40 CJAB CCc1ccc2oc(-c3ccccc3Cl)nc2c1 16162237 BRZUTEKBFXTNOV-UHFFFAOYSA-N 257.720 4.711 0 40 CJAB Cc1cccc2cc(C34CC5CC(CC(C5)C3)C4)[nH]c12 66324260 YCYDCVWFCSMGGM-UHFFFAOYSA-N 265.400 4.944 0 40 CJAB CC(C)=C1[C@@H]2CC[C@H]1c1c(F)c(F)c(F)c(F)c12 71785919 MBNUUWWMGXQCCK-KNVOCYPGSA-N 256.242 4.554 0 40 CJAB Cc1cccc2cc(C=O)c(Sc3ccccc3)nc12 89261607 BIMSHDZPIRWCAW-UHFFFAOYSA-N 279.364 4.507 0 40 CJAB Fc1ccc(CSc2ccc(F)c(F)c2)c(F)c1 95733544 LFBUHHVTFJOBOT-UHFFFAOYSA-N 272.266 4.535 0 40 CJAB CCCCN1CCCC[C@H]1c1ccc(N[C@H](C)CC)nc1 108368687 AKJSKMNOFXRREZ-WBVHZDCISA-N 289.467 4.619 0 40 CJAB CCCCCC(=O)[C@@H](CCCC)C(=O)Nc1ccccc1 1700595 QSNMNTAUXLGQKK-MRXNPFEDSA-N 289.419 4.581 0 40 CJAB C[C@]12C=Cc3occc3[C@@H]1CC[C@@]13CC(=O)[C@@H](CC[C@@H]12)C3 5260702 ZUHATORLUREVSD-UKPUIBMWSA-N 282.383 4.566 0 40 CJAB biogenic Cc1ccc(F)cc1NC(=O)/C=C/c1ccc([C@@H]2C[C@H]2C)o1 12798126 KAKMMAWEBXIZFX-KSZPNQFKSA-N 299.345 4.502 0 40 CJAB Cc1ccc(NCCc2cccc3ccccc23)cc1 19737825 CBEPUXDVAVZKOB-UHFFFAOYSA-N 261.368 4.803 0 40 CJAB CCCc1c(O)cccc1C1=Nc2ccccc2SC1 44831467 FSEJJFJLTIMPMP-UHFFFAOYSA-N 283.396 4.571 0 40 CJAB Cc1ccccc1[C@H]1CCCN1Cc1ncc(C(C)(C)C)o1 48278026 CRQSNHDSINVPOD-MRXNPFEDSA-N 298.430 4.618 0 40 CJAB CC(C)c1ccc([C@@H](CN)c2c[nH]c3ccc(F)cc23)cc1 91690200 INNZMDSXKLUZKL-QGZVFWFLSA-N 296.389 4.521 0 40 CJAB Fc1ccc(-c2nnc(SCC3CCCCC3)o2)cc1 514580749 HVKFLHNCFASLMA-UHFFFAOYSA-N 292.379 4.548 0 40 CJAB COc1ccc(-c2cc3c4ccccc4ccn3c2)cc1 507654 FTEDRWKWASTCPN-UHFFFAOYSA-N 273.335 4.768 0 40 CJAB CC(=O)c1cc2c(cc1Cl)C(C)(C)CCC2(C)C 1758682 LXOPHTHZDNLWCV-UHFFFAOYSA-N 264.796 4.892 0 40 CJAB Oc1cccc2ccc(/C=C/c3ccc(Cl)cc3)nc12 4162458 DMHGGQSGDKMLCZ-UXBLZVDNSA-N 281.742 4.764 0 40 CJAB C/C(=C/c1ccccc1)C(=O)N(Cc1ccccc1)C(C)C 6306572 MDDWYYMCTWXSKH-VKAVYKQESA-N 293.410 4.527 0 40 CJAB CC(C)c1cccc(C(C)C)c1NC(=O)[C@H]1C[C@H]1C 7669018 SFHIDSSCARDCCC-DOMZBBRYSA-N 259.393 4.528 0 40 CJAB Cc1ccc(SC(=O)c2cc(-c3ccccc3)on2)cc1 15833046 CIHVRZNOXILWSQ-UHFFFAOYSA-N 295.363 4.583 0 40 CJAB CCc1ccc2oc(-c3cccc(Cl)c3)nc2c1 16162233 SAXLRQPKUVFTEV-UHFFFAOYSA-N 257.720 4.711 0 40 CJAB CC[C@@H](NC(=O)CCc1ccc(C)cc1)c1ccc(C)cc1 30850585 HJJGUGQWPHSWEJ-LJQANCHMSA-N 295.426 4.504 0 40 CJAB CCSc1ncc(-c2ccccc2)n1-c1ccc(F)cc1 44086937 WWCQNVKMTSLZEU-UHFFFAOYSA-N 298.386 4.790 0 40 CJAB CCCCCCOc1ccc(C(=O)c2cc(C)ccn2)cc1 45028626 YIKGXCVQYFCZNO-UHFFFAOYSA-N 297.398 4.580 0 40 CJAB Cc1ccc2nc(Nc3nc4c(C)cccc4s3)oc2c1 57352848 GICJKUAIFSAZMO-UHFFFAOYSA-N 295.367 4.798 0 40 CJAB CSc1ccc(C(=O)c2cc(Cl)ccc2Cl)cc1 89064317 MLIGJEFFLCYARL-UHFFFAOYSA-N 297.206 4.946 0 40 CJAB Cc1cc(C(=O)c2c(F)cccc2Cl)ccc1Cl 95916498 BPLTWYAYZWIXAD-UHFFFAOYSA-N 283.129 4.672 0 40 CJAB Cc1ccc(NC(=O)C23CCC4C[C@@H](C[C@H](C4)C2)C3)cc1 100471709 ORRZCJLEXNNTQO-IOSXPMGOSA-N 283.415 4.540 0 40 CJAB COc1ccc2cc([C@@H]3CCC[C@]3(C)CC(=O)O)ccc2c1 1602144 BNQFHRQCUFESMM-PKOBYXMFSA-N 298.382 4.597 0 40 CJAB CCCO[C@H](C)n1c2ccccc2c2ccccc21 2277384 ZOQBRLFVNBWQRS-CYBMUJFWSA-N 253.345 4.740 0 40 CJAB Cc1ccc(C)c(Nc2ncnc3c2oc2ccccc23)c1 3266941 TXMYQEUHXRYMBU-UHFFFAOYSA-N 289.338 4.736 0 40 CJAB C[C@@]12CCC[C@@H]1[C@H]1CC[C@H]3C[C@@H](O)CC[C@]3(C)[C@@H]1CC2 3849840 DJTOLSNIKJIDFF-KHEZDBPNSA-N 276.464 4.780 0 40 CJAB O=C(O)c1cc(-c2ccccc2)cc(-c2ccccc2)c1 4823168 KKNFLGHYWGUFHY-UHFFFAOYSA-N 274.319 4.719 0 40 CJAB O=C(CCc1ccccc1Cl)Nc1ccc(Cl)cc1 10457531 JOPNWHREQSCLCN-UHFFFAOYSA-N 294.181 4.565 0 40 CJAB Nc1ccccc1Oc1ccc(-c2ccccc2)cc1 14629165 PGNWDUBIRDLVFT-UHFFFAOYSA-N 261.324 4.728 0 40 CJAB Cc1ccc(NC(=O)c2cc(Cl)cc(Cl)c2)cc1C 14784516 PFOKNJBDDKXRMI-UHFFFAOYSA-N 294.181 4.863 0 40 CJAB CSc1cccc(-c2cccc(Br)c2)c1 34623255 DGURKULXXPJOCV-UHFFFAOYSA-N 279.202 4.838 0 40 CJAB C[C@H]1C=C2CC[C@H]3[C@](C)(C(=O)O)CCC[C@]3(C)[C@H]2CC1 35050915 AQMKARDJTJSPIX-BPSIQINWSA-N 276.420 4.650 0 40 CJAB Cc1ccccc1-c1nc2ccccc2n1C(C)C 40417276 XPNRUNNPRAWBBA-UHFFFAOYSA-N 250.345 4.593 0 40 CJAB Cc1c(Cl)cccc1NC(=O)Nc1ccc(F)cc1F 51354101 RSZHKHDRERUYHX-UHFFFAOYSA-N 296.704 4.571 0 40 CJAB CCCCc1ccc(C(=O)c2cc(F)c(F)cc2F)cc1 95916139 GERGSNQPNQBOBK-UHFFFAOYSA-N 292.300 4.678 0 40 CJAB CCC(C)(C)C(=O)c1ccccc1-c1ccccc1 140784572 IEYYIKKKAAKZIX-UHFFFAOYSA-N 252.357 4.973 0 40 CJAB CC(C)(C)c1ccc2oc(Cc3ccccc3)nc2c1 199750765 QKMUXFIEGUIOHY-UHFFFAOYSA-N 265.356 4.716 0 40 CJAB CC(C)(C)C(=O)c1ccc(C(F)(F)F)c(Cl)c1 575242792 ICQVQVIBVPJLIR-UHFFFAOYSA-N 264.674 4.588 0 40 CJAB CC(C)(C)c1ccc(OC(=O)c2cccc(Cl)c2)cc1 143328 KLECFPZVVNSCCG-UHFFFAOYSA-N 288.774 4.857 0 40 CJAB CSc1cc(-c2ccccc2)oc1C(=O)c1ccccc1 344292 KJOKICQZZFOUGW-UHFFFAOYSA-N 294.375 4.900 0 40 CJAB Cc1cccc(OC(=O)c2cccc3ccccc23)c1C 365442 HVWYTSOYJVKMDN-UHFFFAOYSA-N 276.335 4.676 0 40 CJAB O=C1C[C@@H](c2ccc(Cl)cc2)Sc2ccccc2N1 1390346 MBAGVOSRMBZBQA-AWEZNQCLSA-N 289.787 4.516 0 40 CJAB CC1(C)C[C@@H]2C[C@@](C)(CN2Cc2ccc(Cl)cc2)C1 4761220 MQDQZJUGDQLEDM-NVXWUHKLSA-N 277.839 4.741 0 40 CJAB C[C@@H](NC(=O)c1ccc(F)cc1)c1ccc(C(C)(C)C)cc1 10111728 FHCFEYWEKHUEGJ-CYBMUJFWSA-N 299.389 4.614 0 40 CJAB CC[C@@H](NC(=O)c1ccccc1Cl)c1ccc(C)cc1 20461750 UMGPFEUMMVRYBU-MRXNPFEDSA-N 287.790 4.530 0 40 CJAB COc1cccc([C@H](C)N[C@H](c2ccccc2)C(C)C)c1 37508208 RPHZNDPOGGRXHY-KXBFYZLASA-N 283.415 4.743 0 40 CJAB C[C@H]1CCCC[C@]1(c1cccs1)N1CCCCC1 40163004 DKFAAPPUYWQKKF-HOCLYGCPSA-N 263.450 4.639 0 40 CJAB CCc1ccc([C@H](O)c2ccc(Cl)cc2Cl)cc1 40254751 LOBRMGAVLAHRPS-HNNXBMFYSA-N 281.182 4.638 0 40 CJAB CCC(=O)Oc1cc(C)c(C(C)(C)C)cc1C(C)(C)C 1693247 NXPXFAKXPYRYIQ-UHFFFAOYSA-N 276.420 4.905 0 40 CJAB COc1ccc([C@@H]2CC[C@H](c3ccccc3)C2)cc1 3135489 FYZSROOAWMBLMR-DLBZAZTESA-N 252.357 4.747 0 40 CJAB CCc1ccc(-c2csc(-c3ccc(N)cc3)n2)cc1 11632146 JKDZHYCDXPXMBB-UHFFFAOYSA-N 280.396 4.622 0 40 CJAB c1ccc2c(c1)NC1(CCCCC1)n1c-2nc2ccccc21 13130074 KUXGAUKKKSACNW-UHFFFAOYSA-N 289.382 4.746 0 40 CJAB O=Cc1ccc(-c2ccc(-c3ccccc3)cc2)cc1 38256625 HSHBGIDOTCOEGU-UHFFFAOYSA-N 258.320 4.833 0 40 CJAB CC(C)(C)c1ccc(C(=O)c2cncc3ccccc23)cc1 45028898 QQZSXHCMHDRARH-UHFFFAOYSA-N 289.378 4.763 0 40 CJAB C[C@H]1C[C@@H](C)Cc2[nH]c3ccc(Br)cc3c21 83729015 KEYAJXIJPKLVOM-BDAKNGLRSA-N 278.193 4.616 0 40 CJAB O=C(c1ccccc1Br)C1CCCCCC1 95731241 QUVIGAUBYPVBIK-UHFFFAOYSA-N 281.193 4.602 0 40 CJAB C[C@@]12CCC[C@H]1[C@@H]1C[C@@H]3CCC[C@](C)(C3=O)[C@@H]1CC2 104131248 NTOXLBGWBJNMLB-GQBYMUMSSA-N 260.421 4.598 0 40 CJAB Cc1ccc(-c2nc3cc(-n4cccc4)ccc3o2)cc1C 226246554 ZODSJZCEZGWAQK-UHFFFAOYSA-N 288.350 4.902 0 40 CJAB Cc1ccc2ccccc2c1C(=O)C(Cl)(Cl)Cl 575358483 MVJZJVYXHCVOLS-UHFFFAOYSA-N 287.573 4.701 0 40 CJAB O=C(Cc1cccc2ccccc12)Nc1ccc(Cl)cc1 72453 JQIGCMDGXMYQMP-UHFFFAOYSA-N 295.769 4.674 0 40 CJAB Cc1cccc(NC(=O)c2ccc3ccccc3c2)c1C 513639 BCGMXFLTYMHTRB-UHFFFAOYSA-N 275.351 4.709 0 40 CJAB O=C(Nc1ccccc1)Sc1nc2ccccc2s1 1560961 JELWKLIWRABJHL-UHFFFAOYSA-N 286.381 4.621 0 40 CJAB COc1ccc2ccccc2c1Cc1ccc(N(C)C)cc1 1592125 AHYGPAVIBSRGJO-UHFFFAOYSA-N 291.394 4.505 0 40 CJAB O=C(Nc1cccc2ccccc12)OCc1ccccc1 1671000 BGPYWQAUQIIFGH-UHFFFAOYSA-N 277.323 4.589 0 40 CJAB CCCC[C@@H](CC)C(=O)Nc1c(CC)cccc1CC 2082186 LSJBAJRXHWIHDJ-MRXNPFEDSA-N 275.436 4.966 0 40 CJAB CN1[C@H](c2c[nH]c3ccccc23)c2ccccc2CC1(C)C 2114810 LRZPPEUVFWBKJN-IBGZPJMESA-N 290.410 4.524 0 40 CJAB biogenic c1ccc(COc2ccc(-c3ccccc3)cc2)cc1 3043677 URCLAPRSZLWPGP-UHFFFAOYSA-N 260.336 4.933 0 40 CJAB CC[C@@H](C)c1ccc(O[P@@]2(=O)CC[C@H](C)C2)cc1 4777476 HPQKIFPCYIWGDR-JCGVRSQUSA-N 266.321 4.897 0 40 CJAB CCCCSc1ncc(C(F)(F)F)cc1Cl 4949231 UEVZJDICLMCJRV-UHFFFAOYSA-N 269.719 4.646 0 40 CJAB C(=C/c1ccc(/C=C/c2ccccc2)nn1)\c1ccccc1 8622333 SVMPTVFQQGUGLV-PHEQNACWSA-N 284.362 4.817 0 40 CJAB Cc1cc(Oc2ccc(-c3ccccc3)cc2)nc(C)n1 25047303 SISHELWIDPBMGV-UHFFFAOYSA-N 276.339 4.553 0 40 CJAB FC(F)(F)c1cc(-c2ccccc2)nc2ccccc12 77011101 VQIABGRPTYQIDI-UHFFFAOYSA-N 273.257 4.921 0 40 CJAB CC1(C)[C@H]2CC[C@@]1(C)C(=O)[C@@H]2CCCc1ccccc1 100363808 KJDNYUQYHZRWTM-GJYPPUQNSA-N 270.416 4.651 0 40 CJAB Cc1ccc(C)c(CCC(=O)c2c(C)cccc2C)c1 2517547 PGWGFKZEEWVVTR-UHFFFAOYSA-N 266.384 4.736 0 40 CJAB Cc1cc(C)cc(CCC(=O)c2cccc(Cl)c2)c1 2517696 MCIUUDJZYQYUPK-UHFFFAOYSA-N 272.775 4.772 0 40 CJAB O=C(c1ccccc1)[C@H](Oc1ccccc1)c1ccccc1 5489001 AXYQEGMSGMXGGK-HXUWFJFHSA-N 288.346 4.690 0 40 CJAB CC(C)c1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1 5912610 XEAWFYVPGLOHPZ-UHFFFAOYSA-N 297.442 4.509 0 40 CJAB Clc1cc(Cl)cc(-c2ccc(CNC3CC3)o2)c1 7524788 WYKRAHDSPBAMEF-UHFFFAOYSA-N 282.170 4.505 0 40 CJAB Cc1ccc(C)c([C@H](O)c2ccc(Cl)c(Cl)c2)c1 42352127 AJHBXCQQYJHJEQ-OAHLLOKOSA-N 281.182 4.692 0 40 CJAB Cc1cc(N2CCCCCC2)ncc1SC(C)(C)C 72223538 KBGGJTZHQGHUAH-UHFFFAOYSA-N 278.465 4.661 0 40 CJAB Fc1cccc(Cl)c1-c1nc2cc(Cl)ccc2[nH]1 84436472 QNOLLHREQDURFQ-UHFFFAOYSA-N 281.117 4.676 0 40 CJAB CC(C)(C)c1ccc(C(C)(C)C)c2c1[C@@H]1C=C[C@@H]2O1 101416376 ZGGXGLDDVUGMCK-KBPBESRZSA-N 256.389 4.964 0 40 CJAB C[C@H](CC(=O)c1cccc(OC(F)F)c1)CC(C)(C)C 575360724 LFWDZLSXYQIRNN-LLVKDONJSA-N 284.346 4.933 0 40 CJAB CCC1=C[C@H]2Cc3nc4ccc(Cl)cc4c(N)c3[C@@H](C1)C2 367100 RROMZQOFYWOWAP-NEPJUHHUSA-N 298.817 4.857 0 40 CJAB Cc1cc(C)cc(NC(=O)c2csc3c2CC[C@H](C)C3)c1 534965 XPEVXZRFJXHLDP-NSHDSACASA-N 299.439 4.742 0 40 CJAB C[C@H](NC(=O)C(C)(C)C)c1ccc(-c2ccccc2)cc1 1735760 XHNAIXHKNZYAPF-AWEZNQCLSA-N 281.399 4.577 0 40 CJAB CCCCc1ccc(C(=O)N[C@@H](C)c2ccccc2)cc1 2030493 YMPHPJYYXBEIEH-HNNXBMFYSA-N 281.399 4.520 0 40 CJAB CCC[C@@H]1O[C@](C)(CCc2ccccc2)OC[C@@H]1CC 4726142 DUDOGANQURVGFE-OKZBNKHCSA-N 276.420 4.577 0 40 CJAB Cc1cccc(Nc2nc(C)nc3c2oc2ccccc23)c1 5177743 YBLKAOWHDZTJJM-UHFFFAOYSA-N 289.338 4.736 0 40 CJAB CCc1ccc(-c2csc3ncnc(Cl)c23)cc1 5413665 PFMOMMOREOWUOS-UHFFFAOYSA-N 274.776 4.574 0 40 CJAB CC[C@@H](C)c1ccc(NC(=S)NCc2ccccc2)cc1 6937558 NJHHSMFFBITWHB-CQSZACIVSA-N 298.455 4.687 0 40 CJAB CCCCCOc1ccc(CNc2ccc(OC)cc2)cc1 19737704 WILYKQZDEIOBRN-UHFFFAOYSA-N 299.414 4.876 0 40 CJAB CCCN[C@@H](CC)c1ccc(OCc2ccccc2)cc1 34822841 WQSLXTDYQPNTTC-IBGZPJMESA-N 283.415 4.716 0 40 CJAB CSc1ccc([C@H](C)Nc2nc3ccccc3o2)cc1 36393370 XAAGOPOLPONMJP-NSHDSACASA-N 284.384 4.723 0 40 CJAB Cc1ccc(Cl)cc1NC(=O)N(C)[C@H](C)CC(C)C 69513342 QWEZPKORXDJFNI-GFCCVEGCSA-N 282.815 4.547 0 40 CJAB Cc1cc2nc(-c3ccc4ccccc4c3)[nH]c2cc1C 70461591 NCDIQOHITDSIAF-UHFFFAOYSA-N 272.351 5.000 0 40 CJAB CC1=Nc2c(c(O)nn2C2CCCCC2)[C@@H](C(C)C)S1 71285442 XJAUECFRXBCOQA-CYBMUJFWSA-N 293.436 4.588 0 40 CJAB CCC(C)(C)c1ccc(Oc2ccc(C=O)o2)cc1 72228406 NMWCPDAXFWAUIV-UHFFFAOYSA-N 258.317 4.572 0 40 CJAB CCc1ccc(-c2nnc(-c3ccc(CC)cc3)o2)cc1 73634389 RYVADYZAUXMYIJ-UHFFFAOYSA-N 278.355 4.528 0 40 CJAB C[P@](=O)(Nc1ccc(F)c(Cl)c1)Oc1ccccc1 333547 VKQMQXVKWJTELG-LJQANCHMSA-N 299.669 4.793 0 40 CJAB Cc1cc2ccccc2nc1SCC(=O)c1ccccc1 412448 LUYSLDIPCJJCCJ-UHFFFAOYSA-N 293.391 4.518 0 40 CJAB Cc1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)c(C)c1 557916 YHSGOVTUMCKHAF-UHFFFAOYSA-N 294.181 4.863 0 40 CJAB O=C(Nc1ccc2ccccc2c1)[C@H]1C[C@H]1c1ccccc1 1021222 NBWLELSZMLXHLO-OALUTQOASA-N 287.362 4.582 0 40 CJAB CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccccc2F)cc1 5903665 KWSKQDWZSWUVLC-JLHYYAGUSA-N 297.373 4.775 0 40 CJAB CC[C@]1(O)CC[C@H]2[C@H]3CCc4cc(C)ccc4[C@@H]3CC[C@@]21C 8616318 VOJSXGZKQUZFCX-SXYSDOLCSA-N 298.470 4.992 0 40 CJAB Cc1cccc(C)c1NC(=O)c1ccccc1C(F)(F)F 9254697 KXPBWYOWSGQQEX-UHFFFAOYSA-N 293.288 4.575 0 40 CJAB Cc1cccc(NC(=O)CCc2ccc(C(C)(C)C)cc2)c1 10360514 NXNNTDZKPADNAB-UHFFFAOYSA-N 295.426 4.864 0 40 CJAB COc1cccc(NC[C@@H](C)Oc2ccc(C(C)C)cc2)c1 19737878 WLXULUYHYDUVFS-OAHLLOKOSA-N 299.414 4.698 0 40 CJAB Clc1ccnc2ccc(Oc3ccccc3)cc12 35731088 JVTJCMGFQPGDDT-UHFFFAOYSA-N 255.704 4.681 0 40 CJAB FC(F)(F)c1ccccc1CNCc1ccccc1Cl 57274468 RHNLJTJWJPOEJM-UHFFFAOYSA-N 299.723 4.649 0 40 CJAB Cc1c(N)cccc1-c1nc2c(ccc3ccccc32)o1 216762948 PZVQOBQJNFAMMK-UHFFFAOYSA-N 274.323 4.539 0 40 CJAB CCCCNCc1cc(C)n([C@@H](C)c2ccccc2)c1C 223677562 IPUDYFHSCQWQMJ-INIZCTEOSA-N 284.447 4.604 0 40 CJAB Cc1cccc(C)c1OC(=O)/C=C/c1ccc(Cl)cc1 129543 DOKJULFMYJGQGC-DHZHZOJOSA-N 286.758 4.576 0 40 CJAB COc1ccc(Nc2nc(C)c(-c3ccccc3)s2)cc1 983710 CXQRHTROIXULGA-UHFFFAOYSA-N 296.395 4.871 0 40 CJAB Cc1cc(C)c(NC(=O)CCC2CCCCC2)c(C)c1 6255223 MVDDUNQSHIIQOB-UHFFFAOYSA-N 273.420 4.911 0 40 CJAB Cc1ccccc1NC(=O)C1(c2cccs2)CCCC1 12157910 AUULLAIDRYHSQC-UHFFFAOYSA-N 285.412 4.507 0 40 CJAB CSc1ncc(-c2ccc(C)cc2)n1-c1ccc(C)cc1 44085490 DAIGFNFCJJKOQN-UHFFFAOYSA-N 294.423 4.878 0 40 CJAB CN(C)Cc1cc(-c2ccccc2)c2ccccc2c1 971559 KCMFQMFEDYLPMT-UHFFFAOYSA-N 261.368 4.568 0 40 CJAB CC[C@@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(O)c(F)c1 1608975 ILINIAJBGBCWBF-HOTGVXAUSA-N 288.362 4.924 0 40 CJAB O=C(O)CCCCCCCCCC[C@H]1C=CCC1 1682402 SRELFLQJDOTNLJ-HNNXBMFYSA-N 252.398 4.938 0 40 CJAB biogenic,in-vitro Cn1c2c(c3ccccc31)C[C@H](C1CCCCC1)CC2 2046056 GVMUIPUZTARAMU-OAHLLOKOSA-N 267.416 4.864 0 40 CJAB CCCCCNCc1cc(Cl)cc(Cl)c1OCC 7261257 IKZHJSDYTKPKGG-UHFFFAOYSA-N 290.234 4.672 0 40 CJAB CCCCCC[C@@H](C)Oc1ccc(Cl)cc1N 8730359 CHTFBATZLPECSW-LLVKDONJSA-N 255.789 4.660 0 40 CJAB Oc1c(Cl)cc(Cl)cc1/C=C1/C=Nc2ccccc21 17023372 NQHUPKIMJCDOLJ-YHYXMXQVSA-N 290.149 4.956 0 40 CJAB Cc1ccccc1NCc1ccc(Cl)cc1Cl 20024186 NFKHVGIYNQCXPK-UHFFFAOYSA-N 266.171 4.914 0 40 CJAB FC(F)(F)c1cc2[nH]cc(Cl)c2cc1Br 91293247 SWTSRWZDZNHRAZ-UHFFFAOYSA-N 298.489 4.603 0 40 CJAB CCCc1cc(NCCCc2ccccc2)c(N)cc1C 166599825 HHNBTYHFBGLEMU-UHFFFAOYSA-N 282.431 4.574 0 40 CJAB COc1ccc(C)cc1NCc1cccc(C(F)(F)F)c1 293165 IMNSNTCCILGADX-UHFFFAOYSA-N 295.304 4.635 0 40 CJAB CC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 1622197 HRRKLNUBJVRUKE-UHFFFAOYSA-N 281.742 4.758 0 40 CJAB CCOC(OCC)c1ccc(/C=C/c2ccccc2)cc1 2576971 LKUHPNYFNZOTGE-ZHACJKMWSA-N 282.383 4.929 0 40 CJAB in-vitro CC[C@@H](C)Nc1nc(-c2ccc(C)cc2)c(C)s1 3455783 ISSLJYMHGSPFFG-LLVKDONJSA-N 260.406 4.637 0 40 CJAB Cc1ccc(OC(=O)/C=C/c2ccco2)c(C(C)(C)C)c1 5860220 NXHCMRDADMWVNF-CSKARUKUSA-N 284.355 4.504 0 40 CJAB Cc1cc(C)c2nc(NC(=O)Nc3ccccc3)sc2c1 11902739 KADCOAREJJXBLN-UHFFFAOYSA-N 297.383 4.557 0 40 CJAB CC[C@@H](C)Oc1ccc(NC[C@H](C)Oc2ccccc2)cc1 19737523 NIJZXPZLXXSYHL-CVEARBPZSA-N 299.414 4.743 0 40 CJAB Cc1cc(C)c2oc(-c3ccc(Cl)cc3)nc2c1 62538064 VDWLQVZIXUGYBD-UHFFFAOYSA-N 257.720 4.765 0 40 CJAB FC(F)(F)c1ccc2cc(C(F)(F)F)ccc2c1 66329357 XRFZRDCUMZCBDF-UHFFFAOYSA-N 264.168 4.877 0 40 CJAB CC(C)c1ocnc1COc1ccc(Cl)c(Cl)c1 95457489 LXRZBYLDTROHLS-UHFFFAOYSA-N 286.158 4.684 0 40 CJAB C1=C[C@H]2C[C@H]1[C@@]13c4ccccc4[C@]21[C@H]1C[C@H]3c2ccccc21 253588928 ZGSWRWURLPSONH-QMRXIAKYSA-N 282.386 4.666 0 40 CJAB CC(C)(C)CC(=O)c1ccc(Cl)cc1C(F)(F)F 575361214 SXLIGBBXPGORBN-UHFFFAOYSA-N 278.701 4.978 0 40 CJAB c1ccc(C[C@]23CCCCC2=Nc2ccccc23)cc1 1016264 IVAFBKIPTMVYLN-IBGZPJMESA-N 261.368 4.827 0 40 CJAB Fc1ccccc1-c1nc2c(ccc3ccccc32)o1 2342921 LOJIZZQZOBSWEI-UHFFFAOYSA-N 263.271 4.787 0 40 CJAB O=C(c1ccc(Cl)cc1Cl)C1CCCCC1 2514426 XFVSSCVSPDAJDE-UHFFFAOYSA-N 257.160 4.756 0 40 CJAB O=C(NCCC1=CCCCC1)c1csc2ccccc12 2772812 OFSRJTFFBFMXJD-UHFFFAOYSA-N 285.412 4.522 0 40 CJAB C[C@H]1Nc2ccccc2C=C1c1ccc2ccccc2n1 4043440 ABMVLXZBJHXPPE-CYBMUJFWSA-N 272.351 4.589 0 40 CJAB Cc1ccc(NC(=S)NC2CCCCCCC2)cc1C 5896837 GXNASVJEADELDI-UHFFFAOYSA-N 290.476 4.703 0 40 CJAB C[C@]12C=C[C@@]3(CC[C@H]4[C@@](C)(CCC[C@@]4(C)CO)[C@@H]3CC1)C2 6482773 CIGQQQTZOIDQQR-FGSPNWDHSA-N 288.475 4.948 0 40 CJAB biogenic,in-vitro Fc1ccc(-c2cnc(SCc3ccccc3)[nH]2)cc1 19298255 PEUZIBUEYYSPMC-UHFFFAOYSA-N 284.359 4.508 0 40 CJAB Cc1ccc2nc(-c3cc(Cl)ccc3N)sc2c1 45923413 UBAQWGGUFVDOKB-UHFFFAOYSA-N 274.776 4.507 0 40 CJAB FC(F)(F)c1ccccc1C(F)(F)c1ccccc1 66330575 FGKPZXQGLVOLFN-UHFFFAOYSA-N 272.216 4.846 0 40 CJAB c1ccc([C@@H](Nc2ccccn2)c2c[nH]c3ccccc23)cc1 73733950 HMQIYTWGRNZYFU-HXUWFJFHSA-N 299.377 4.764 0 40 CJAB CCC1=C[C@H]2Cc3nc4ccc(Cl)cc4c(N)c3[C@H](C1)C2 100869896 RROMZQOFYWOWAP-VXGBXAGGSA-N 298.817 4.857 0 40 CJAB O=C(CCc1ccccc1)c1cccc(C(F)(F)F)c1 2516340 BOKMVXWUMBDRMJ-UHFFFAOYSA-N 278.273 4.521 0 40 CJAB O=C(CC1CCCC1)Nc1ccccc1Cc1ccccc1 3295383 AYZLPKSBEQTOLV-UHFFFAOYSA-N 293.410 4.796 0 40 CJAB CC[C@@H](NC(=S)Nc1cc(C)ccc1C)c1ccccc1 6940615 WVIBYQPVTZZVPA-MRXNPFEDSA-N 298.455 4.741 0 40 CJAB CC(C)(C)NC(=O)c1ccccc1SCc1ccccc1 7684672 OVHOXCJIQPNMEM-UHFFFAOYSA-N 299.439 4.507 0 40 CJAB Nc1cccc(-c2csc(-c3ccccc3Cl)n2)c1 11568338 RSWKNQWOJYVJOY-UHFFFAOYSA-N 286.787 4.713 0 40 CJAB CC1(C)[C@H]2CC[C@@]34C=C[C@@](C)(CC[C@H]3[C@]2(C)CC[C@H]1O)C4 13425026 XGDSLUTYSLVPEK-UXESJPJBSA-N 288.475 4.946 0 40 CJAB Cc1ccc(SCc2cc3c(cc2Cl)OCO3)cc1 16311017 OLCSFYVPJDILIA-UHFFFAOYSA-N 292.787 4.669 0 40 CJAB CC[C@H](NC(=O)Nc1ccccc1)c1ccc(C)cc1C 20536300 FZVQMASPVKWDIT-KRWDZBQOSA-N 282.387 4.576 0 40 CJAB Cc1cc(C)c2c(C)c(C(=O)Nc3ccccc3F)oc2c1 27992802 AIDJNYTYIIJWOY-UHFFFAOYSA-N 297.329 4.749 0 40 CJAB CCOc1ccc2nc(C)cc(Nc3ccccc3F)c2c1 41127723 ZOHAMCUFHRIPLC-UHFFFAOYSA-N 296.345 4.825 0 40 CJAB Cc1cc(C(=O)c2cccc(Cl)c2)ccc1Cl 43210103 JHWCCEFNFWCHKJ-UHFFFAOYSA-N 265.139 4.533 0 40 CJAB CCCCCCc1ccc(C(=O)c2ncccc2C)cc1 45028682 CLSFYGGTCDBCEJ-UHFFFAOYSA-N 281.399 4.744 0 40 CJAB Cc1ccc(CN[C@H]2CCCCc3ccccc32)s1 50225151 YKUTVGFQRPCAQD-KRWDZBQOSA-N 271.429 4.614 0 40 CJAB CCCN1C(=O)/C(=C\c2ccc(Cl)cc2)c2ccccc21 409119729 QCJYORHNWUYKGP-VBKFSLOCSA-N 297.785 4.637 0 40 CJAB O=C(Cc1cccs1)c1ccc(Oc2ccccc2)cc1 575358711 ADSZDYRWQDWVFA-UHFFFAOYSA-N 294.375 4.966 0 40 CJAB CC(C)(C)c1ccc(C(=O)Oc2ccc(Cl)cc2)cc1 248028 ZGCDPSGQTSOKPN-UHFFFAOYSA-N 288.774 4.857 0 40 CJAB CC(C)[C@H]1CC[C@@H](C)c2cnn(-c3ccccc3)c21 387841 QUUFXVHYBIEYPC-UKRRQHHQSA-N 254.377 4.509 0 40 CJAB CCc1cccc(CC)c1NC(=O)c1ccc(C)c(C)c1 483095 KUKGGNSWPFDKTM-UHFFFAOYSA-N 281.399 4.681 0 40 CJAB Cc1cc(C)c2c(c1)C(C)(C)[C@H](c1ccccc1)N2 1009009 SCKOWYHESDCIGY-KRWDZBQOSA-N 251.373 4.748 0 40 CJAB Clc1ccc(/C=C/[C@@H]2Nc3ccccc3S2)cc1 5590078 XKWXYFQNKYFVBR-JOZWUWCOSA-N 273.788 4.897 0 40 CJAB CCc1ccc([C@@H](C)NC(=S)Nc2ccc(C)cc2)cc1 6943171 CUOITDUETQRSHV-CQSZACIVSA-N 298.455 4.605 0 40 CJAB Cc1cc(-c2ccc(Cl)s2)nc2ccccc12 7847434 IMYUNYSXYSMLRQ-UHFFFAOYSA-N 259.761 4.925 0 40 CJAB Fc1ccc(-c2noc(-c3ccc(F)cc3)c2Cl)cc1 13640876 FJJMXPLYFHQGQT-UHFFFAOYSA-N 291.684 4.940 0 40 CJAB Cc1ccnc(Nc2nc(-c3ccc(C)cc3C)cs2)c1 21364362 YBINHPVPRYGLOA-UHFFFAOYSA-N 295.411 4.874 0 40 CJAB Fc1ccc(CSc2nnc(C3CCCCC3)o2)cc1 40159063 OAHXUNKUOKXAIJ-UHFFFAOYSA-N 292.379 4.549 0 40 CJAB COc1ccc(Nc2cc(C)c3cc(C)cc(C)c3n2)cc1 41127800 NLLFSBOPWPKWAE-UHFFFAOYSA-N 292.382 4.912 0 40 CJAB Cc1cc(NCc2ccccc2)ncc1SC(C)(C)C 72223382 JQUKUSAKRIZTDE-UHFFFAOYSA-N 286.444 4.893 0 40 CJAB CN(c1ccccc1)c1ccc(SC(C)(C)C)cn1 72225335 NYXXGDVYXYQVJF-UHFFFAOYSA-N 272.417 4.740 0 40 CJAB Cc1ccc(NC(=O)N2CCCC[C@H]3CCCC[C@H]32)cc1 95457589 KMHVSCYIUYAYMU-NVXWUHKLSA-N 286.419 4.572 0 40 CJAB C[C@@H](O)CCCCCCCO[Si](C)(C)C(C)(C)C 195943927 FKXCYXCPDXCINT-CQSZACIVSA-N 274.521 4.730 0 40 CJAB CCCN(Cc1ccccc1)[C@@H](C)c1ccc(C)c(N)c1 218282947 SEVSHNDGDUCKNT-INIZCTEOSA-N 282.431 4.550 0 40 CJAB CCCCC1(CC)COC([C@H](C)c2ccccc2)OC1 1685853 ZZWYAHCDZYBNSK-FAEJEUNOSA-N 276.420 4.750 0 40 CJAB CC[C@@H](C)c1ccccc1NC(=O)/C=C/c1ccc(C)o1 3552207 JBFKAGOOPBVDSS-XZHRJIJLSA-N 283.371 4.753 0 40 CJAB Oc1ccc(C2(c3ccc(Cl)cc3)CCCC2)cc1 5569611 WXDINDCLZFPUAR-UHFFFAOYSA-N 272.775 4.906 0 40 CJAB Fc1ccc(CSC(=S)Nc2cccc(F)c2)cc1 6511665 FTADPTNWGQDBRB-UHFFFAOYSA-N 295.379 4.595 0 40 CJAB Cc1sc2ncnc(Cl)c2c1-c1ccc(Cl)cc1 8536163 AUWMNEBPCXTFQL-UHFFFAOYSA-N 295.194 4.974 0 40 CJAB Cc1ccc(NCc2ccc3c(c2)C[C@H](C)O3)cc1Cl 10299486 QSRLPZBIUQQQOH-LBPRGKRZSA-N 287.790 4.584 0 40 CJAB FC(F)(F)c1ccc(Oc2ccc(Cl)cc2)nc1 20031476 CWRUMUCTRIRCOD-UHFFFAOYSA-N 273.641 4.546 0 40 CJAB c1ccc(-c2ccc(CNC3CCCCC3)s2)cc1 34994509 XYZXNFHTCDYOAE-UHFFFAOYSA-N 271.429 4.837 0 40 CJAB in-vitro CCCCCCOc1cc(C(=O)C(F)(F)F)ccc1F 95732785 MHMCWVIYPVYHIV-UHFFFAOYSA-N 292.272 4.530 0 40 CJAB Cc1ccc(C(=O)N2CCC[C@H]2c2ccccc2Cl)cc1 515928265 FMTADYVDRBINJZ-KRWDZBQOSA-N 299.801 4.626 0 40 CJAB C[C@@H](c1ccc2cccc(F)c2c1)c1ccccc1C(=O)O 1621316 OZYFBXUEIQRFRZ-LBPRGKRZSA-N 294.325 4.829 0 40 CJAB Cc1[nH]c2ccccc2c1[C@H](C)C[C@@H](O)c1ccccc1 1722230 KERUOBDXFXLPLL-FZKQIMNGSA-N 279.383 4.704 0 40 CJAB CCc1nc(NC2CCCCC2)c2oc3ccccc3c2n1 6733529 ZIFFMNQCGYNRPI-UHFFFAOYSA-N 295.386 4.683 0 40 CJAB O=[N+]([O-])/C=C\c1ccc(-c2ccc(Cl)c(Cl)c2)o1 33317183 FSMFODSUZBJHRZ-WAYWQWQTSA-N 284.098 4.501 0 40 CJAB Cc1ccc([C@H](O)c2ccc(Cl)cc2Cl)c(C)c1 40245792 ANVBJPPJPDODPR-HNNXBMFYSA-N 281.182 4.692 0 40 CJAB O[C@H](c1cccc(Cl)c1)c1cccc2ccccc12 54438564 NMHVYDWYAABLRU-QGZVFWFLSA-N 268.743 4.575 0 40 CJAB CC(C)N1CCCC[C@@H]1c1ccc(Nc2ccccc2)nc1 72214098 SDLULJVHUBTHFL-GOSISDBHSA-N 295.430 4.761 0 40 CJAB O=C(CCC1CCCC1)c1ccccc1C(F)(F)F 165451492 AFQNKLOHHGJEGR-UHFFFAOYSA-N 270.294 4.859 0 40 CJAB Cc1cc(Cl)ccc1Nc1nc2ccccc2o1 199811706 JDHORHRZXPKBGA-UHFFFAOYSA-N 258.708 4.533 0 40 CJAB COc1ccc(NC(=O)C2(C)CCCCC2)c2ccccc12 225945827 NFERVACTGGAVJN-UHFFFAOYSA-N 297.398 4.757 0 40 CJAB Brc1ccccc1SC1CCCCC1 307486310 JBCNRYACZHFBTI-UHFFFAOYSA-N 271.223 4.874 0 40 CJAB CCN1CC[C@H](CC(c2ccccc2)c2ccccc2)C1 1628096 WWDKBDJJPJAEBJ-QGZVFWFLSA-N 279.427 4.550 0 40 CJAB FC(F)(F)C1=Nc2ccccc2N=C(c2ccccc2)C1 5338316 GINNNEPKZPSKNN-UHFFFAOYSA-N 288.272 4.846 0 40 CJAB Cc1ccc(SCc2ccc(O)c3ncccc23)cc1 5942432 FRMBNRWZTJMRGQ-UHFFFAOYSA-N 281.380 4.541 0 40 CJAB Cc1cccc(NC(=O)c2ccc(-c3ccccc3F)o2)c1 8312025 HUMVGZQZXIXFPP-UHFFFAOYSA-N 295.313 4.646 0 40 CJAB Cc1ccc(F)c(Nc2ncnc3c2oc2ccccc23)c1 8344415 GNNKBLBPHJPISS-UHFFFAOYSA-N 293.301 4.567 0 40 CJAB Cc1ccc(C)c(CC(=O)Nc2ccccc2C(C)C)c1 20042740 BBMAOOBOEJQSDI-UHFFFAOYSA-N 281.399 4.608 0 40 CJAB O=C(c1cc2cc(Cl)ccc2o1)c1cc(F)ccc1F 20362838 PZQWMRCPCQTOMO-UHFFFAOYSA-N 292.668 4.595 0 40 CJAB Cc1cc(C)c(NC(=O)N[C@H](C)c2ccccc2C)c(C)c1 43150699 ZFVLYGRJVYDJCM-MRXNPFEDSA-N 296.414 4.803 0 40 CJAB Cc1ccc(NC(=S)Nc2cccc(F)c2C)cc1C 71325965 LKKGBJILECGDNQ-UHFFFAOYSA-N 288.391 4.560 0 40 CJAB O=C(NCCC1=CCCCC1)c1ccc(Cl)cc1Cl 362708 VNYRQEYFUANYLA-UHFFFAOYSA-N 298.213 4.614 0 40 CJAB Cc1cc(OCc2coc(-c3ccccc3)n2)ccc1Cl 5937665 JEUHQKUCINFPAR-UHFFFAOYSA-N 299.757 4.882 0 40 CJAB Cc1cc(Cl)cc(C)c1Oc1ncnc2sccc12 5959553 JZGCOQPPQKAGMS-UHFFFAOYSA-N 290.775 4.754 0 40 CJAB CSc1cccc(NC(=O)Nc2cccc(F)c2C)c1 51354506 OQSGJCKFZMNDIC-UHFFFAOYSA-N 290.363 4.500 0 40 CJAB Clc1ccc(Cl)c2[nH]c(-c3ccccc3)nc12 73634607 OEQINWUIDVBHJM-UHFFFAOYSA-N 263.127 4.537 0 40 CJAB CCc1cc(=O)oc2c(C(C)(C)C)cc(C(C)(C)C)cc12 96171829 VSVACBJWZFAOQN-UHFFFAOYSA-N 286.415 4.950 0 40 CJAB CC[C@@H](NC(=O)C1CCCCC1)c1ccc2c(c1)CCCC2 223087312 ZIHVSBZCLCPBPN-LJQANCHMSA-N 299.458 4.713 0 40 CJAB O=C(O)CCCCCCCCCC[C@@H]1C=CCC1 1570657 SRELFLQJDOTNLJ-OAHLLOKOSA-N 252.398 4.938 0 40 CJAB biogenic,in-vitro Nc1ccc2ccccc2c1Cc1c(O)ccc2ccccc12 1594602 HAHOKIIGYGOGOM-UHFFFAOYSA-N 299.373 4.872 0 40 CJAB CCCC[C@H](CC)CNC(=O)/C=C/c1ccc(Cl)cc1 3069590 FRWOGJQWKOLENQ-TZIYXEQSSA-N 293.838 4.686 0 40 CJAB Cc1ccc(/C=C/C(=O)Nc2ccc3ccccc3c2)cc1 3093907 JGYQUZPMYKSWGE-JLHYYAGUSA-N 287.362 4.800 0 40 CJAB Cc1cc(C)cc(OCCCOc2cc(C)cc(C)c2)c1 4472842 XPCIGGJOVIBQOV-UHFFFAOYSA-N 284.399 4.768 0 40 CJAB Cc1nc2c(c3c1sc1ccccc13)[C@@H](O)CC(C)(C)C2 5336656 IVMDNLJLWPZFQG-ZDUSSCGKSA-N 297.423 4.764 0 40 CJAB Cc1ccccc1O[C@H](C)c1nc2cc(Cl)ccc2[nH]1 16903953 JUVGTIMOFXTWLB-LLVKDONJSA-N 286.762 4.665 0 40 CJAB CC(C)Oc1cccc(CNc2ccccc2OC(C)C)c1 19737496 YAACWURHBDGEQV-UHFFFAOYSA-N 299.414 4.873 0 40 CJAB N#CCc1cscc1Nc1c(Cl)cccc1Cl 79669160 CPSPZBZRRLXMSY-UHFFFAOYSA-N 283.183 4.865 0 40 CJAB in-vitro O=C(c1cc(Cl)ccc1Cl)C(Cl)(Cl)Cl 306930659 BQQQUOJRIXJZPB-UHFFFAOYSA-N 292.376 4.546 0 40 CJAB Cc1ccc(C)c(C(=O)CCc2cc(F)cc(Cl)c2)c1 2517754 JICBJQYBPLAJLB-UHFFFAOYSA-N 290.765 4.911 0 40 CJAB Cc1ccc(CC(=O)Nc2ccccc2C(C)C)cc1C 3561187 WQAJUONCHPVSPU-UHFFFAOYSA-N 281.399 4.608 0 40 CJAB CCCC[C@H](CC)C[C@H]1CCCC[C@@H]1OC(C)=O 4024367 MLJPLDNJQXMBNO-XHSDSOJGSA-N 254.414 4.715 0 40 CJAB biogenic CCc1cccc(NC(=S)Nc2ccc(C)cc2F)c1 7351759 WOYHBWWWAOFHKP-UHFFFAOYSA-N 288.391 4.505 0 40 CJAB CCOc1ccc(Cl)cc1CN[C@H](C)c1ccccc1 8324597 MHKMNYMLIHBFKZ-CYBMUJFWSA-N 289.806 4.590 0 40 CJAB Fc1ccc(Nc2ccnc3ccc(Cl)cc23)c(F)c1 23118815 WAVCDVRTCGTWRZ-UHFFFAOYSA-N 290.700 4.910 0 40 CJAB Cc1ccc(Nc2nc(-c3cccc(N)c3)cs2)cc1C 33501174 ZPIGNBDYNDDKMI-UHFFFAOYSA-N 295.411 4.753 0 40 CJAB Fc1ccccc1-c1nc2c(Cl)cccc2s1 45920911 VILJXNFZDVNKCA-UHFFFAOYSA-N 263.724 4.756 0 40 CJAB Cc1ccc(-c2csc(Nc3cccc(C)n3)n2)cc1 67192471 MWOJLHFVTOOLBJ-UHFFFAOYSA-N 281.384 4.566 0 40 CJAB CC(C)CN1CCC[C@@H]1c1ccc(SC(C)(C)C)nc1 72217364 AISDXYCPPXDICQ-OAHLLOKOSA-N 292.492 4.765 0 40 CJAB CCc1c(Cl)nc(-c2cccc(Cl)c2)nc1Cl 113198629 GNDXNCSCFBTDQG-UHFFFAOYSA-N 287.577 4.666 0 40 CJAB O=C(c1cccc(OCc2ccccc2)c1)C1CCCC1 135069250 BUNFYLNURLLJDL-UHFFFAOYSA-N 280.367 4.639 0 40 CJAB Cc1cc(Cl)c2[nH]c(Cc3ccc(Cl)cc3)nc2c1 216912097 XGRRTSMKVLLOJV-UHFFFAOYSA-N 291.181 4.769 0 40 CJAB CCCCC(=O)c1cccc(OCc2cccc(F)c2)c1 575242892 VAQHYVQGFPEYGD-UHFFFAOYSA-N 286.346 4.778 0 40 CJAB O=C1C[C@H](c2ccc(Cl)cc2)Sc2ccccc2N1 1390347 MBAGVOSRMBZBQA-CQSZACIVSA-N 289.787 4.516 0 40 CJAB Cc1cccc(C(=O)CCc2ccc(Cl)cc2)c1C 2517284 ZFUHURLFKIJZSH-UHFFFAOYSA-N 272.775 4.772 0 40 CJAB Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1 2541442 OWEDFWZJRNPJIV-UHFFFAOYSA-N 268.356 4.617 0 40 CJAB in-vitro Cc1ccc(CNC(=S)Nc2ccc(C(C)C)cc2)cc1 6966000 SADPLOWSUIRXBW-UHFFFAOYSA-N 298.455 4.605 0 40 CJAB Cc1ccc(NC(=S)Nc2cc(Cl)ccc2C)cc1 7518979 IIFUVQNCKRUASV-UHFFFAOYSA-N 290.819 4.766 0 40 CJAB Cc1ccc(-c2cc(Nc3ccccc3)nc(C)n2)cc1 15859128 CGIDDMUKDXRDOI-UHFFFAOYSA-N 275.355 4.504 0 40 CJAB O[C@@H](c1ccc(Oc2ccccc2)cc1)c1cccs1 40245239 CFECNQWRZXBCLS-KRWDZBQOSA-N 282.364 4.622 0 40 CJAB CCc1ccc(-c2nc3c(C)cccc3s2)cc1 45946761 REVKOCHDLNSTLG-UHFFFAOYSA-N 253.370 4.834 0 40 CJAB Brc1ccc(OC2CCCCCC2)cc1 149497098 HJBZQHLLBBMPKD-UHFFFAOYSA-N 269.182 4.551 0 40 CJAB CCCCn1c(C)c(C=O)c2cc(OCC(C)C)ccc21 217772716 DUBFHRLEIVWVHA-UHFFFAOYSA-N 287.403 4.597 0 40 CJAB Cc1cc(Sc2ccc(Cl)cc2)c(C)cc1N 223782298 JFLJMAMJCGJDRM-UHFFFAOYSA-N 263.793 4.690 0 40 CJAB c1ccc([C@@H]2N=C(C3CC3)c3cccn3-c3ccccc32)cc1 225373515 XVJZLVUPBUYSCM-FQEVSTJZSA-N 298.389 4.779 0 40 CJAB Cc1sc(C(=O)c2ccccc2)cc1-c1ccccc1 133458 FFEUVKQSTUSGME-UHFFFAOYSA-N 278.376 4.955 0 40 CJAB CCCC[C@@H](CC)C(=O)Nc1ccc(Br)cc1 2057786 JGZHYMFNFRYCKD-LLVKDONJSA-N 298.224 4.604 0 40 CJAB O=C(CC1CCCC1)Nc1ccccc1Oc1ccccc1 8723325 RDYIQIBOADRINE-UHFFFAOYSA-N 295.382 4.998 0 40 CJAB O=C(c1c(Cl)cccc1Cl)C1CCCCC1 167734417 ZZXVBUCPLLWVOI-UHFFFAOYSA-N 257.160 4.756 0 40 CJAB CC[C@@H](NC(=O)c1cc(C)c(C)cc1C)c1ccccc1C 225651786 RBDGVLYDXVHPAR-LJQANCHMSA-N 295.426 4.801 0 40 CJAB COc1cc(C)c(C(=O)Nc2ccc(C)cc2)cc1C(C)C 225654940 HAGAGAPWJUKJCZ-UHFFFAOYSA-N 297.398 4.688 0 40 CJAB CC(C)(C)OP(OC(C)(C)C)OC(C)(C)C 1445003 NZIQBDROTUFRHZ-UHFFFAOYSA-N 250.319 4.659 0 40 CJAB Cc1cccc(NC(=O)CCc2ccccc2Cl)c1C 3335716 BQVQAMSUPMFRDY-UHFFFAOYSA-N 287.790 4.528 0 40 CJAB CCOc1ccccc1CNc1ccc(N(CC)CC)cc1 19738588 AQFCKLGOVKQFEA-UHFFFAOYSA-N 298.430 4.544 0 40 CJAB C[C@H](N[C@@H](C)c1cccc2ccccc12)c1cccnc1 20136882 YGNNREROHKAGEN-GJZGRUSLSA-N 276.383 4.647 0 40 CJAB CCc1ccc([C@@H](C)N[C@@H]2CCOc3c(F)cccc32)cc1 95967105 CKAZVVDOYJPHCK-FZKQIMNGSA-N 299.389 4.563 0 40 CJAB CC[C@@H](C(=O)c1ccc(C)c(F)c1)c1ccccc1 224071863 LGUCSBIGJHXDSI-OAHLLOKOSA-N 256.320 4.511 0 40 CJAB Cc1cc(C)c(NC(=O)CCc2ccc(C)c(C)c2)c(C)c1 225418248 JDQMKSDTBPJVNB-UHFFFAOYSA-N 295.426 4.800 0 40 CJAB CCCCCc1ccc(NCc2ccc(CO)cc2)cc1 585090204 LUZFBBBKTRNFDO-UHFFFAOYSA-N 283.415 4.524 0 40 CJAB CCCCC[C@H]1O[C@@H]([C@H]2CC=CCC2)OC[C@H]1CC 4706104 GXWLCBVQLPQNKP-TWMKSMIVSA-N 266.425 4.691 0 40 CJAB Cc1ccc([C@H](C)NC(=S)Nc2ccc(C)c(C)c2)cc1 6966430 BBCWKYKTDUXFRY-HNNXBMFYSA-N 298.455 4.659 0 40 CJAB CC[C@H](C(=O)c1ccc(F)cc1C)c1ccccc1 165334313 CXYRJNZBWIZQID-HNNXBMFYSA-N 256.320 4.511 0 40 CJAB O=c1oc2ccccc2cc1-c1cc(Cl)ccc1Cl 216939261 VWODUOJIERIIHK-UHFFFAOYSA-N 291.133 4.767 0 40 CJAB Cc1ccc2nc(COc3ccc4ccccc4c3)[nH]c2c1 5818394 APBLZSIYANBRND-UHFFFAOYSA-N 288.350 4.604 0 40 CJAB Cc1ccc([C@H](C)NC(=O)Nc2cc(C)ccc2C)c(C)c1 28221293 ZCIPWHSBJKYWSV-INIZCTEOSA-N 296.414 4.803 0 40 CJAB FC(F)(F)c1ccc(Nc2nc3ccccc3o2)cc1 39333779 NFKXGCHJNJLVNN-UHFFFAOYSA-N 278.233 4.590 0 40 CJAB Clc1ccc(CN2CCC[C@@H]2c2ccsc2)s1 48273313 DDVXBUDZEAOLMQ-GFCCVEGCSA-N 283.849 4.800 0 40 CJAB Cc1cc(C)c2nc(C34CC5CC(CC(C5)C3)C4)[nH]c2c1 122344229 UVUMHCFDXPXLFP-UHFFFAOYSA-N 280.415 4.648 0 40 CJAB O=C(c1ccc(Cl)c(Cl)c1)C1CCCCC1 2514428 ZNFNRUZLPOEANF-UHFFFAOYSA-N 257.160 4.756 0 40 CJAB CC(C)c1ccc(C(=O)[C@@H](O)c2ccc(C(C)C)cc2)cc1 5458460 KYFSSDITIZHVRH-IBGZPJMESA-N 296.410 4.850 0 40 CJAB CC1=CC[C@@H](C(C)(C)OC(=O)Nc2ccccc2)CC1 5539502 BREBNYJPOXXELW-CQSZACIVSA-N 273.376 4.760 0 40 CJAB CC(C)c1ccccc1NC(=O)c1cc(Cl)ccc1F 12749474 XTORHPASGDJVEO-UHFFFAOYSA-N 291.753 4.855 0 40 CJAB Clc1ccc(CNC2CCCCCC2)cc1Cl 16384738 GYAUOGWEDNRKHG-UHFFFAOYSA-N 272.219 4.806 0 40 CJAB Oc1ccc(C(c2cccs2)c2cccs2)cc1 22113349 QPAJDQCNHSLLEC-UHFFFAOYSA-N 272.394 4.695 0 40 CJAB Brc1cccc(Sc2ccccc2)c1 32302818 FGPSFZNISIIDND-UHFFFAOYSA-N 265.175 4.600 0 40 CJAB Cc1c(F)cccc1NC(=S)Nc1ccccc1Cl 71326007 CONRITPCHRYTFK-UHFFFAOYSA-N 294.782 4.596 0 40 CJAB Nc1ccc(-c2ccc(C(F)(F)F)cc2)c(Cl)c1 90411189 DBYKSGNVEGGSGA-UHFFFAOYSA-N 271.669 4.608 0 40 CJAB CC(C)[C@H](NCc1cccc2cccnc12)c1ccccc1 248210976 DGUPQKFXPUQMTF-IBGZPJMESA-N 290.410 4.722 0 40 CJAB O=C1CC2(CCCCC2)Oc2cc(Cl)c(Cl)cc21 255189204 OLHKFOUBJUJYKV-UHFFFAOYSA-N 285.170 4.662 0 40 CJAB CC(C)c1cc(F)cc(C(C)C)c1Br 1776010781 IWJBJOXPKDOQPK-UHFFFAOYSA-N 259.162 4.835 0 40 CJAB CC(C)n1c(-c2ccccc2)nc(=S)c2c1CCCC2 67885 DJPVGDDXCJKAOT-UHFFFAOYSA-N 284.428 4.739 0 40 CJAB Oc1cc2cc(-c3ccccc3)[nH]c2c2ccccc12 1629597 CPMFHDMMFAPLJH-UHFFFAOYSA-N 259.308 4.694 0 40 CJAB c1ccc2c(c1)CCc1[nH]c3c(c1-2)-c1ccccc1CC3 1637459 CHMSQWXOEBBYGI-UHFFFAOYSA-N 271.363 4.546 0 40 CJAB in-vitro Cc1cc(-c2nc3ccccc3s2)nc2ccccc12 15453958 SYZUCIPSUSOFAK-UHFFFAOYSA-N 276.364 4.820 0 40 CJAB Clc1ccc(-c2cn(C3CCCCC3)nn2)cc1Cl 16386004 COWGEBZOPHCTMI-UHFFFAOYSA-N 296.201 4.757 0 40 CJAB CC[C@@H](N[C@H](C)c1ccc(F)cc1)c1ccc(F)cc1 20014400 AMUADWKMIDKTNE-SJKOYZFVSA-N 275.342 4.767 0 40 CJAB CC[C@H](C)C(=O)Nc1ccccc1Oc1ccc(C)cc1 32895946 RHFAUNHBLASZJG-AWEZNQCLSA-N 283.371 4.772 0 40 CJAB Fc1ccc(COc2cccc3c(=S)[nH]ccc23)cc1 36657717 SYGZZRPLIXPTIY-UHFFFAOYSA-N 285.343 4.615 0 40 CJAB COc1cc(OC)cc(-c2nc3c(C)cc(C)cc3s2)c1 73635622 JNYBDMHDJPRNKJ-UHFFFAOYSA-N 299.395 4.597 0 40 CJAB CCCCN1c2cc(C)c(C=O)cc2[C@@H](C)CC1(C)C 223182558 FTHVDVKCWYWXEZ-AWEZNQCLSA-N 273.420 4.700 0 40 CJAB C[C@@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)[C@H]1CC(=O)C2 253591838 UYNXNPZDSGEDON-FKQYBKHCSA-N 274.448 4.988 0 40 CJAB CCC[C@@H](CC)CNc1ncnc2c1oc1ccccc12 5517483 GYWZXJJOFYMIDZ-GFCCVEGCSA-N 283.375 4.614 0 40 CJAB Cc1c(Cl)nc(-c2ccccc2)nc1-c1ccccc1 25491407 FCDXMWGNLZRRRW-UHFFFAOYSA-N 280.758 4.772 0 40 CJAB CC(=O)N(c1ccccc1)c1c(Cl)cccc1Cl 38171553 WKSKHBFEWVRZEZ-UHFFFAOYSA-N 280.154 4.678 0 40 CJAB in-vitro c1ccc(CN2CCC[C@@H]2c2ccc3ncccc3c2)cc1 72221776 WSBQHCPBIRKVCP-HXUWFJFHSA-N 288.394 4.572 0 40 CJAB Fc1ccc(Nc2nc3ccc(Cl)cc3s2)cc1 89065154 KNBZDXZPEXFLPI-UHFFFAOYSA-N 278.739 4.832 0 40 CJAB OCc1ccc(-c2ccccc2)c(F)c1-c1ccccc1 96171905 YGKKOAODBRGNQT-UHFFFAOYSA-N 278.326 4.652 0 40 CJAB O=C(CCC1CCCC1)c1cccc(F)c1C(F)(F)F 575360640 KNXJOSOHLAPJOA-UHFFFAOYSA-N 288.284 4.998 0 40 CJAB Cc1ccc(-c2nc3c(Cl)c(N)c(Cl)cc3o2)cc1 570181 IVBRCAFKXUXUPR-UHFFFAOYSA-N 293.153 4.692 0 40 CJAB CC(C)=C[C@@H]1[C@@H](C(=O)Oc2ccccc2C(C)C)C1(C)C 1676858 ZLSWBDLJHFJFHB-WBVHZDCISA-N 286.415 4.954 0 40 CJAB in-vitro CCCCC[C@]1(CC)OCC(C)(C)[C@@H](C(C)C)O1 1677994 FZFHEBITETYQSD-GDBMZVCRSA-N 256.430 4.771 0 40 CJAB Cc1ccc(C)c([C@@H](C)NC(=O)CCCc2ccccc2)c1 2768964 WGXRIZXKFTUSPE-QGZVFWFLSA-N 295.426 4.504 0 40 CJAB Cc1ccc2nc(-c3ccccc3Br)oc2c1 5710548 CKBRCZHQPGGVPB-UHFFFAOYSA-N 288.144 4.566 0 40 CJAB Nc1ccc(Oc2ccc3c(c2)CCC3)c(C(F)(F)F)c1 14630268 WNOTUGCTMKTISZ-UHFFFAOYSA-N 293.288 4.569 0 40 CJAB Clc1ccc(Oc2ncnc3ccccc23)cc1Cl 29162253 XKARKVLIROIDOO-UHFFFAOYSA-N 291.137 4.729 0 40 CJAB Fc1cccc(SCc2ccccc2Br)c1 89064028 RFVODJVLNKKZDR-UHFFFAOYSA-N 297.192 4.881 0 40 CJAB CCc1ccccc1NC(=O)CCSc1ccc(C)cc1 479294 QKWOTIAXIALSAV-UHFFFAOYSA-N 299.439 4.678 0 40 CJAB Cc1ccc(/C=C/C(=O)Nc2cccc(Cl)c2C)cc1 504583 BIRMDMRBNYNKTF-ZHACJKMWSA-N 285.774 4.609 0 40 CJAB O[C@H](/C(=C/c1ccccc1)c1ccccc1)c1ccccc1 1027349 QMCPCLHQCXJHSB-UZLGTAQGSA-N 286.374 4.961 0 40 CJAB COc1ccc(C2(c3ccc(OC)cc3)CCCCC2)cc1 1469178 RASOMBIUQAAPQK-UHFFFAOYSA-N 296.410 4.954 0 40 CJAB Cc1ccc(NC(=O)c2cc3ccccc3o2)c(Cl)c1 5637177 VKMYCYGEZYZFCT-UHFFFAOYSA-N 285.730 4.647 0 40 CJAB Cc1cccc(C(C)C)c1NC(=O)N[C@H]1CCCC[C@H]1C 48301987 UQIIIEPLHROAST-CJNGLKHVSA-N 288.435 4.819 0 40 CJAB CC[C@H](OC)c1ccc(Br)c2ccccc12 85391250 LWFUGYYNHFYNBT-AWEZNQCLSA-N 279.177 4.700 0 40 CJAB CC(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1 95916100 NSCDXEHPFIIYKA-UHFFFAOYSA-N 288.774 4.748 0 40 CJAB FC(F)(F)c1ccc(Cl)c(Br)c1Cl 96171916 UQYVMQFUNZXYEK-UHFFFAOYSA-N 293.897 4.775 0 40 CJAB CC(C)(C)c1ccc2oc(Cc3ccc(F)cc3)nc2c1 199797876 ZMGLCTLUVOLZFT-UHFFFAOYSA-N 283.346 4.855 0 40 CJAB Cc1ccc(CC(=O)Nc2ccccc2C(C)C)c(C)c1 223216642 PGOWOXWHHIOLLM-UHFFFAOYSA-N 281.399 4.608 0 40 CJAB Cc1c(F)cccc1C(=O)C[C@H](C)CC(C)(C)C 575357671 RRSPPDHAZDZBDU-NSHDSACASA-N 250.357 4.779 0 40 CJAB CCCC[C@@H](CC)C(=O)c1cc(F)cc(Cl)c1 575357972 QKWWIJMWZBFTTC-SNVBAGLBSA-N 256.748 4.878 0 40 CJAB Clc1ccsc1-c1csc(-c2cccnc2)n1 1403083 KIHWNFXLKWHVRY-UHFFFAOYSA-N 278.789 4.587 0 40 CJAB CCc1nc2ccccc2n1Cc1cccc2ccccc12 1473042 WFOUFMGAYORKIP-UHFFFAOYSA-N 286.378 4.800 0 40 CJAB CC(C)(C)c1ccc([C@@H](O)c2cccc(Cl)c2)cc1 4242221 MLEGYSXCVHISNZ-MRXNPFEDSA-N 274.791 4.719 0 40 CJAB Clc1ccc2sc(/C=C/c3cccnc3)nc2c1 7586786 CVUCQSSACWKBRA-ZZXKWVIFSA-N 272.760 4.515 0 40 CJAB COc1cccc(C=O)c1Nc1ccc(Cl)c(Cl)c1 8732594 DRKZXYNCGSYMRE-UHFFFAOYSA-N 296.153 4.558 0 40 CJAB Cc1ccc(NC(=O)N[C@@H](C)c2ccc(Cl)s2)cc1 13744618 OOMXGKRDRQKKRI-JTQLQIEISA-N 294.807 4.593 0 40 CJAB Cc1ccc(NC(=S)Nc2ccc(F)cc2)cc1Cl 13786392 LQVVWPWFKOXLNH-UHFFFAOYSA-N 294.782 4.596 0 40 CJAB Cc1cccc(NC(=O)c2cc3cccc(C)c3o2)c1C 41307001 MXIDTVLXIBCEPJ-UHFFFAOYSA-N 279.339 4.610 0 40 CJAB c1ccc(-c2csc(CNCCc3ccsc3)c2)cc1 48400292 UJXCTXWOQUDSSI-UHFFFAOYSA-N 299.464 4.809 0 40 CJAB Cc1ccc(C)c(-c2cccc(Br)c2)c1 84138037 WCFFTJJBJQZSDV-UHFFFAOYSA-N 261.162 4.733 0 40 CJAB COc1ccc2c(c1)CC[C@H]1[C@@H]2CC[C@@]2(C)C=CC[C@@H]12 85732923 HDBRXSVHQAGDAZ-YDZRNGNQSA-N 268.400 4.717 0 40 CJAB CCC[C@H]1CC[C@@](C(=O)O)(c2cccc(CC)c2)CC1 1570007886 BGIPESOWIFRNHX-RZDIXWSQSA-N 274.404 4.562 0 40 CJAB Cc1ccc2nc(-c3cccc4ccccc34)[nH]c2c1 97674 FFLFBCGWWYWTGZ-UHFFFAOYSA-N 258.324 4.692 0 40 CJAB Cc1ccc(C)c(NC(=O)c2ccc3ccccc3c2)c1 346951 SPGZVBHITKTPRV-UHFFFAOYSA-N 275.351 4.709 0 40 CJAB CC(C)O[C@H](C)n1c2ccccc2c2ccccc21 2111286 BJOSAKMOMALCOH-CYBMUJFWSA-N 253.345 4.738 0 40 CJAB biogenic Cc1ccc(Cl)c2c(Cl)cc(C(F)(F)F)nc12 2564366 KYQYMSKPVWGCEV-UHFFFAOYSA-N 280.076 4.869 0 40 CJAB CC(C)(C)c1ccccc1NC(=S)Nc1ccccc1 3244415 PXUVFIRISQMRSG-UHFFFAOYSA-N 284.428 4.793 0 40 CJAB CCCCC/C(=C/c1ccccc1)[C@@H]1OCC[C@H](C)O1 5523646 PIPUCNPURYFPQU-GQWXNVONSA-N 274.404 4.802 0 40 CJAB Cc1ccc(Sc2nc3ccccc3nc2Cl)cc1 9165815 VMXZYMIDVGJPGF-UHFFFAOYSA-N 286.787 4.743 0 40 CJAB Cc1ccc(NC(=O)N(c2ccccc2)[C@H](C)C2CC2)cc1 11692358 PTBREICFZDBBJO-OAHLLOKOSA-N 294.398 4.832 0 40 CJAB Cc1noc2nc(-c3ccc(Cl)cc3)cc(C(F)F)c12 20605811 YFYJADGLECZGCS-UHFFFAOYSA-N 294.688 4.789 0 40 CJAB CCO[P@](C)(=O)Cc1csc2cc(Cl)ccc12 95890225 QFWZJZIYQSRBBA-INIZCTEOSA-N 288.736 4.999 0 40 CJAB CC[C@H](NC(=O)C1CCCCC1)c1ccc2c(c1)CCCC2 223087358 ZIHVSBZCLCPBPN-IBGZPJMESA-N 299.458 4.713 0 40 CJAB Clc1ccc(SCCNc2ccccc2)cc1 1688796 ANSUYONBIVVFTK-UHFFFAOYSA-N 263.793 4.544 0 40 CJAB C[C@H](c1ccccc1)c1ccc2ccccc2c1C(=O)O 1692860 JZNQNZOGNHODMG-CYBMUJFWSA-N 276.335 4.690 0 40 CJAB Cc1cccc(C)c1CCC(=O)c1cccc(Cl)c1 2517592 MVPFRZRQLSTZSL-UHFFFAOYSA-N 272.775 4.772 0 40 CJAB CCC[n+]1cc(-c2ccc3ccccc3n2)cc2ccccc21 4065081 FNVCFMJIIBRLRZ-UHFFFAOYSA-N 299.397 4.753 0 40 CJAB CCc1ccc(NCc2ccc(C(C)C)cc2)cc1 6319613 FBZOBLBJPXGOAK-UHFFFAOYSA-N 253.389 4.985 0 40 CJAB Cc1ccc(NC(=S)N[C@@H](C)c2cc(C)ccc2C)cc1 6966257 YRUKMHOQSZCYKT-HNNXBMFYSA-N 298.455 4.659 0 40 CJAB Cc1ccc(/C=C/C(=O)N[C@@H](c2cccs2)C(C)C)cc1 7120426 NWKZTNJIKPWALF-DOJUMQAQSA-N 299.439 4.583 0 40 CJAB CC(C)c1cccc(C(C)C)c1NC(=O)c1ccoc1 9478837 WUBIKBOIQCQXDD-UHFFFAOYSA-N 271.360 4.779 0 40 CJAB Cc1ccc(C(=O)N[C@H](C)c2cccc3ccccc23)s1 17840851 ATYGFDAESRNTFB-CYBMUJFWSA-N 295.407 4.701 0 40 CJAB O=C(Nc1ccccc1SC1CCCC1)C1CCCC1 24580023 BFQJYIBELVHTEG-UHFFFAOYSA-N 289.444 4.850 0 40 CJAB O=C1[C@@H]2CC[C@@H]1c1c(Cl)c(Cl)c(Cl)c(Cl)c12 101049905 VSDAZBOFWIRVOF-QWWZWVQMSA-N 295.980 4.844 0 40 CJAB Cc1cccc(C(C)C)c1NC(=O)C[C@H]1C[C@H]2CC[C@H]1C2 102445273 QRTDPWNSELFUMT-HRCADAONSA-N 285.431 4.883 0 40 CJAB CCCCc1ccc(C(=O)/C=C/c2ccccc2)cc1 5467984 LWZUXUSMYACAIX-NTCAYCPXSA-N 264.368 4.925 0 40 CJAB Cc1[nH]c2c(ccc3ccccc32)c1[C@@H]1[C@H](CCN)C1(C)C 5477670 RVAAARCEFQOBAS-WMZOPIPTSA-N 292.426 4.718 0 40 CJAB Cc1ccc(-c2ccsc2N(C)C(C)C)s1 5795663 JXTNGVBGBFOSBV-UHFFFAOYSA-N 251.420 4.630 0 40 CJAB CCCCN(C(=O)c1ccc(Cl)cc1)C1CCCCC1 6264249 UXFABZIFPRIQHO-UHFFFAOYSA-N 293.838 4.915 0 40 CJAB Cc1ccc([C@@H](C)NC(=S)Nc2ccc(C)cc2C)cc1 6966391 OOGLSRHCMQZRGY-OAHLLOKOSA-N 298.455 4.659 0 40 CJAB CC(C)(C)c1ccc(CNc2cccc(F)c2)cc1 21516547 PRBNKBXIEXBXJH-UHFFFAOYSA-N 257.352 4.735 0 40 CJAB CC(=O)c1cn(Cc2ccccc2Cl)c2ccccc12 71318245 QMDCLURQQXFDBE-UHFFFAOYSA-N 283.758 4.546 0 40 CJAB CCCC(CCC)C(=O)c1ccccc1SC 575358929 YONZYBAKFPWCJN-UHFFFAOYSA-N 250.407 4.808 0 40 CJAB CCC[C@@H](C)C(=O)c1ccc(Cl)c(C(F)(F)F)c1 575361149 SFTKVXNDDBNKOO-MRVPVSSYSA-N 278.701 4.978 0 40 CJAB CCCC[C@@H](CC)C(=O)c1cccc(OC(F)F)c1 575361367 YTUSBPYENYRJTR-LLVKDONJSA-N 270.319 4.687 0 40 CJAB Cc1ccc(Oc2cc(Cl)nc(-c3ccccc3)n2)cc1 1393977 UOHGBFIGHKNJNM-UHFFFAOYSA-N 296.757 4.898 0 40 CJAB O=C(CCc1ccc(Cl)cc1)c1cccc(Cl)c1 2517280 AYVZMPDZZNOQRJ-UHFFFAOYSA-N 279.166 4.809 0 40 CJAB FC(F)(F)Sc1ccc(-c2ccccc2)cc1 2529934 SEPQBZDCWHISRJ-UHFFFAOYSA-N 254.276 4.966 0 40 CJAB Cc1ccc(C)c(NC(=O)c2ccc(C)c(Cl)c2)c1 4551551 MGYYNEFLXCFMOU-UHFFFAOYSA-N 273.763 4.518 0 40 CJAB CSc1ccccc1NC(=O)c1ccc(C(C)(C)C)cc1 6306117 WMBXSRBRIXIJPA-UHFFFAOYSA-N 299.439 4.958 0 40 CJAB Cc1ccc(Cl)cc1NC(=S)N[C@@H]1CCCC[C@@H]1C 7527095 KVEUJRUHPOGSDY-GXFFZTMASA-N 296.867 4.514 0 40 CJAB Cc1ccc(CNCc2ccc(-c3ccccc3)cc2)cc1 7538085 SJRXQZDYWLJOFX-UHFFFAOYSA-N 287.406 4.952 0 40 CJAB CC(C)c1ccccc1NC(=S)N[C@H](C)c1ccccc1 8685127 ROQMHVNDXNSVSQ-CQSZACIVSA-N 298.455 4.858 0 40 CJAB CCCC(CCC)C(=O)Nc1ccc(F)c(Cl)c1 8714206 VBVVBMDPOQCKDA-UHFFFAOYSA-N 271.763 4.634 0 40 CJAB COc1ccccc1NCc1ccc(-c2ccccc2)cc1 19737979 BJKXKTHBQIQDOY-UHFFFAOYSA-N 289.378 4.974 0 40 CJAB CC/C=C\C/C=C\C=C\[C@H](O)CCCCCCCC(=O)O 30730644 RIGGEAZDTKMXSI-RWUWUJKWSA-N 294.435 4.631 0 40 CJAB biogenic,in-vitro CC[C@@H](C(=O)c1c(C)cc(C)cc1C)c1ccccc1 37354254 DJMFDLBSCPTNEK-QGZVFWFLSA-N 266.384 4.988 0 40 CJAB Cn1c(C(c2ccccc2)c2ccccc2)nc2ccccc21 38337706 UGKAXHSISWAYFI-UHFFFAOYSA-N 298.389 4.754 0 40 CJAB C[C@@H](NCc1ccc(-c2ccccc2)cc1)c1ccncc1 39976533 PYDNBDQUAKKXAX-MRXNPFEDSA-N 288.394 4.599 0 40 CJAB CCCCNc1ccc([C@H]2CCCCN2CCCC)cn1 72213683 TZGDOTTUTQFUCQ-QGZVFWFLSA-N 289.467 4.621 0 40 CJAB C[C@@H]1CCCCN1c1ccc(-n2cccc2)cc1Cl 226275860 WPPLEVAQSKMGBD-CYBMUJFWSA-N 274.795 4.510 0 40 CJAB Cc1cccc(N(C(=O)OC(C)(C)C)c2cc(C)ccn2)c1 228966550 OQSPUHOZBOGSCA-UHFFFAOYSA-N 298.386 4.772 0 40 CJAB Cc1cccc2nc(-c3ccccc3)c(NCCC(C)C)n12 417138 NJHMRXOGDYVSKP-UHFFFAOYSA-N 293.414 4.768 0 40 CJAB Cc1ccc2c(c1C)CC[C@H]1[C@@H]2CC[C@H]2C[C@@H](O)CC[C@@]21C 3846868 NTZXWJQGLARESK-BQEVRZRTSA-N 298.470 4.911 0 40 CJAB C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3CC(=O)CC[C@]3(C)[C@H]1CC2 4721039 VMNRNUNYBVFVQI-QYXZOKGRSA-N 274.448 4.988 0 40 CJAB biogenic,in-vitro CC[C@@H](C)c1ccc(O[P@]2(=O)CC[C@H](C)C2)cc1 4777478 HPQKIFPCYIWGDR-VEVIJQCQSA-N 266.321 4.897 0 40 CJAB Cc1ccc(C(C)C)cc1OCc1cnc(Cl)s1 6216048 VQTSCNREDHTBCS-UHFFFAOYSA-N 281.808 4.807 0 40 CJAB COc1ccc(CCNCC[C@H](C)CCC=C(C)C)cc1 6558894 HCVNERPKXUQQKR-QGZVFWFLSA-N 289.463 4.600 0 40 CJAB CC[C@]1(O)CC[C@@H]2[C@H]3CCc4cc(C)ccc4[C@@H]3CC[C@@]21C 8616319 VOJSXGZKQUZFCX-WHZJULEDSA-N 298.470 4.992 0 40 CJAB CC(C)Oc1ccc([C@H](NCc2ccco2)C(C)C)cc1 12391832 MRMNTVISMMEAHV-GOSISDBHSA-N 287.403 4.554 0 40 CJAB CCC(C)(C)c1ccc(Oc2ccc(N)cc2F)cc1 14630715 XIAIUQXVBHJSKW-UHFFFAOYSA-N 273.351 4.888 0 40 CJAB O=c1oc2ccccc2cc1-c1ccc(Cl)c(Cl)c1 20160516 FMTPMLZAIWRSCT-UHFFFAOYSA-N 291.133 4.767 0 40 CJAB Cc1c(C(=O)N(C)c2ccccc2)oc2c(Cl)cccc12 24068300 HAMZZUSFKLAGRH-UHFFFAOYSA-N 299.757 4.671 0 40 CJAB Cc1ccc2c(c1)[nH]c(=S)n2Cc1ccccc1Cl 36890855 YSNJGEUHIOBTMG-UHFFFAOYSA-N 288.803 4.709 0 40 CJAB in-vitro CC(C)(C)c1ccc2c(Cl)c(C(=O)O)sc2c1 58234920 BYKCTYMPOQJGNG-UHFFFAOYSA-N 268.765 4.550 0 40 CJAB O=C(CCc1ccccc1)Nc1ccc(Cl)cc1Cl 326700 MWBYSOWJXDHUAR-UHFFFAOYSA-N 294.181 4.565 0 40 CJAB CCCSC1=NC2(CCCCC2)[C@H]2CCCC[C@@H]2O1 2274901 IUURZZLUVCQAQI-KBPBESRZSA-N 281.465 4.778 0 40 CJAB CC(C)N(Cc1ccccc1)C(=O)CCC1CCCCC1 6306580 LRNNLYYKKDVHEH-UHFFFAOYSA-N 287.447 4.784 0 40 CJAB CCCCCCNCc1ccc(Cl)c(Cl)c1 7261002 JDBQWDLRQCVDNH-UHFFFAOYSA-N 260.208 4.663 0 40 CJAB C[C@@H]1NC[C@H](c2ccccc2Cl)c2c1[nH]c1ccccc21 19770056 XLHRCDUFNATZLY-SMDDNHRTSA-N 296.801 4.617 0 40 CJAB CC(C)(C)Sc1ccc(N2CCc3ccccc3C2)nc1 72225777 MISAKMXDZHILHY-UHFFFAOYSA-N 298.455 4.535 0 40 CJAB O=C(c1ccc(F)cc1)c1ccc(Oc2ccccc2)cc1 95917291 FIQCCNZANIFEHY-UHFFFAOYSA-N 292.309 4.849 0 40 CJAB CC[C@H](C(=O)c1ccc(F)cc1Cl)c1ccccc1 575360514 IYICRLMHBNENQZ-ZDUSSCGKSA-N 276.738 4.856 0 40 CJAB Cc1ccc(N[C@@H]2C[C@@H](C)Nc3ccc(C)cc32)cc1 874264 FRYSDRKYEWCWRS-RDTXWAMCSA-N 266.388 4.661 0 40 CJAB CCCCOP(=O)(Nc1ccccc1)OCCCC 1737361 IORDJEXCQVLCGQ-UHFFFAOYSA-N 285.324 4.840 0 40 CJAB Fc1ccccc1-c1ccc(CNC2CCCCCC2)o1 7524350 KTWDUFPVHQVBSM-UHFFFAOYSA-N 287.378 4.898 0 40 CJAB Nc1cccc(Cl)c1Oc1cccc2ccccc12 14629301 PNZAQHFOZGZINO-UHFFFAOYSA-N 269.731 4.868 0 40 CJAB Cc1cc(F)ccc1C(=O)c1cccc2ccccc12 95917005 XNZRKEYBEWOTHS-UHFFFAOYSA-N 264.299 4.518 0 40 CJAB Cc1ccc2oc(C34CC5CC(CC(C5)C3)C4)nc2c1 226302274 BHSBFKKLYNFPME-UHFFFAOYSA-N 267.372 4.604 0 40 CJAB CCCCC[C@H]1CC[C@H](OB(O)C2=CCCCC2)CC1 250624124 AUBKEODDWGGHHS-JCNLHEQBSA-N 278.245 4.662 0 40 CJAB CCn1c(-c2ccccc2)csc1=Nc1ccc(C)cc1 254316347 BCBKXWKSEMTZCO-UHFFFAOYSA-N 294.423 4.777 0 40 CJAB Cc1ccc2c(c1)N(C(=O)c1ccccc1)C(C)(C)C[C@@H]2C 1548338344 NFUZZJXXGLWXOA-HNNXBMFYSA-N 293.410 4.928 0 40 CJAB O=Cc1cc(Cc2cccc3ccccc23)cc(Cl)c1O 570147 SYEOLDXYOBLSCA-UHFFFAOYSA-N 296.753 4.602 0 40 CJAB Cc1ccc(NC(=O)c2cc(Cl)ccc2Cl)cc1 577959 AYANBNCDIBRMFJ-UHFFFAOYSA-N 280.154 4.554 0 40 CJAB CC(=O)c1cc2c(cc1C)C(C)(C)C(C)(C)C2(C)C 1747564 LAHIPXVBRIINQS-UHFFFAOYSA-N 258.405 4.793 0 40 CJAB CSc1ccc(CCC(=O)c2ccc(C)cc2C)cc1 2516663 ZFYRIBNHTKHZLR-UHFFFAOYSA-N 284.424 4.841 0 40 CJAB Cc1cc(C)c2c(CC(=O)Nc3ccccc3C)coc2c1 4185724 DUJOZELLYWODND-UHFFFAOYSA-N 293.366 4.539 0 40 CJAB C[C@H](Oc1ccc(Cl)cc1)n1ccc2ccccc21 5335989 JSAADEYFJJBKTM-LBPRGKRZSA-N 271.747 4.892 0 40 CJAB O[C@H](c1ccc(Cl)cc1)c1cc(Cl)cc(Cl)c1 15441423 FLHVCULFAXPOGI-CYBMUJFWSA-N 287.573 4.729 0 40 CJAB CC(C)c1ccc(O[C@H](C)c2nc3ccc(F)cc3[nH]2)cc1 16903976 YRVTUPRQJVGHIG-GFCCVEGCSA-N 298.361 4.965 0 40 CJAB Cc1cccc(CCC(=O)c2ccc(Cl)c(F)c2)c1 43211979 RIXQSLBERZSEAT-UHFFFAOYSA-N 276.738 4.603 0 40 CJAB FC(F)(F)c1ccccc1CSc1nccn1C1CC1 48643777 XBMARAUONUAIBY-UHFFFAOYSA-N 298.333 4.529 0 40 CJAB CCc1cc(N)cc2nc(-c3ccc(C(C)(C)C)cc3)oc12 73641651 MDEMNGKENRTQGN-UHFFFAOYSA-N 294.398 4.937 0 40 CJAB CC(C)c1ccc(C(=O)c2ccnc3ccccc23)cc1 83259983 QNMXEIQDDQKHTR-UHFFFAOYSA-N 275.351 4.589 0 40 CJAB c1ccc2sc(-c3ccc(N4CCCCCC4)o3)nc2c1 409193980 JOAMRSPFRZNEGK-UHFFFAOYSA-N 298.411 4.937 0 40 CJAB COc1ccccc1CNc1ccc(Cl)c(Cl)c1 571244 VGRKWZYFIIPDLR-UHFFFAOYSA-N 282.170 4.614 0 40 CJAB C[C@@H]1NC2(CCCCC2)CC(C)(C)c2ccccc21 1322337 DHJGTZXBHHFZQG-AWEZNQCLSA-N 257.421 4.721 0 40 CJAB biogenic CC(C)O[C@@H](C)n1c2ccccc2c2ccccc21 2111285 BJOSAKMOMALCOH-ZDUSSCGKSA-N 253.345 4.738 0 40 CJAB biogenic O=Cc1ccc(/C=C/C=C/C=C/c2ccc(C=O)cc2)cc1 4825590 YYZOFWPAGUWHTM-CRQXNEITSA-N 288.346 4.594 0 40 CJAB Cc1ccc2nc(SCc3cccc(Cl)c3)[nH]c2c1 5887329 JVXBBULPPLINSU-UHFFFAOYSA-N 288.803 4.817 0 40 CJAB CC[C@H](Oc1cccc(C)c1)c1nc2ccccc2n1CC 6753144 NKWGFTRHMTUNDK-SFHVURJKSA-N 294.398 4.895 0 40 CJAB Cc1ccc(Cl)cc1NC(=S)Nc1ccccc1F 6846459 GAOCETZSUYABPF-UHFFFAOYSA-N 294.782 4.596 0 40 CJAB Cc1ccc(S[C@H](C)C(=O)c2c[nH]c3ccccc23)cc1 12766935 KBVPNTYQVIKKQE-CYBMUJFWSA-N 295.407 4.840 0 40 CJAB Cc1cc(C)cc(Oc2ccc(C(F)(F)F)cc2N)c1 14629505 UCXNTABIUVCKNC-UHFFFAOYSA-N 281.277 4.697 0 40 CJAB Fc1cc(SCc2ccccc2F)ccc1Cl 95733450 ZVALOTSXIPYUFT-UHFFFAOYSA-N 270.731 4.911 0 40 CJAB C[C@H](CC(=O)c1cccc(F)c1F)CC(C)(C)C 165702808 PPOFGFGFYYQNNS-SNVBAGLBSA-N 254.320 4.610 0 40 CJAB COc1ccc(OC)c(-c2nc3cc(C(C)C)ccc3o2)c1 216869083 ZNAKMLKXUIVYPX-UHFFFAOYSA-N 297.354 4.635 0 40 CJAB CNc1ccc2oc(-c3cc(Cl)ccc3Cl)nc2c1 226271540 JZSFCEDORWLFCT-UHFFFAOYSA-N 293.153 4.843 0 40 CJAB CC(C)(C)C1CCC(OC(=O)Nc2ccccc2)CC1 238726 BYLVODXFYAOJBJ-UHFFFAOYSA-N 275.392 4.840 0 40 CJAB N[C@@H](Cc1ccccc1)c1ccc2c(c1)Cc1ccccc1-2 1666177 NINZEDQGBDOFMW-NRFANRHFSA-N 285.390 4.500 0 40 CJAB O=C(CCc1cccc(F)c1)c1ccc(C(F)(F)F)cc1 2517349 LUZFGJRDUYEGIY-UHFFFAOYSA-N 296.263 4.660 0 40 CJAB O=C(CCc1cccc(F)c1)c1cc(Cl)cc(Cl)c1 2517358 RQJBRGNWIDMMDO-UHFFFAOYSA-N 297.156 4.948 0 40 CJAB CC1=CC[C@H]([C@H]2OC[C@@H]3[C@H](C)C=C(C)[C@H]2[C@@H]3C)CC1 5369275 VTXVEGAHFHYVAS-HMGSXCDBSA-N 260.421 4.596 0 40 CJAB CCCC(CCC)Oc1ccc(N)cc1C(F)(F)F 8702489 FREBXRYJORMJBD-UHFFFAOYSA-N 275.314 4.635 0 40 CJAB S=C(NC1CCCCC1)C12CCC3C[C@@H](C[C@@H](C3)C1)C2 12437036 UZLDAVJZPYZHOE-PPTUABLRSA-N 291.504 4.843 0 40 CJAB Cc1ccc(NC(=O)C2(c3cccc(F)c3)CCC2)c(C)c1 13007241 DOMZABZRLRPMEL-UHFFFAOYSA-N 297.373 4.503 0 40 CJAB O=C(O)c1ccc(N(c2ccccc2)c2ccccc2)s1 16488050 OFOQIFCLMIYPFG-UHFFFAOYSA-N 295.363 4.916 0 40 CJAB C[C@@H](N[C@H](C)c1cccc2ccccc12)c1ccncc1 20136872 DVYWDRQJCDROLT-HUUCEWRRSA-N 276.383 4.647 0 40 CJAB CC(C)(C)c1ccc(C(=O)c2ccccc2Cl)cc1 37354763 XKYIWUOZPUVJNZ-UHFFFAOYSA-N 272.775 4.869 0 40 CJAB Cc1c([C@@H](C)NC(=O)Nc2ccccc2)oc2ccccc12 47320992 JLYCWIZVOPSKRA-CYBMUJFWSA-N 294.354 4.624 0 40 CJAB Fc1ccccc1CSc1ccc(Cl)cc1 58835189 DRGPYGZNRYGJPT-UHFFFAOYSA-N 252.741 4.771 0 40 CJAB CCCCN1CCCC[C@@H]1c1cccnc1SCC 72217205 MQZDPJCWFUQMDU-OAHLLOKOSA-N 278.465 4.521 0 40 CJAB Cc1ccc(C(=O)c2cc(Cl)ccc2F)cc1Cl 95916420 VJZGOTUPHLVYPW-UHFFFAOYSA-N 283.129 4.672 0 40 CJAB Oc1ccc2occ(-c3ccc(Br)s3)c2c1 96118849 WIQJMIGHDUOLIR-UHFFFAOYSA-N 295.157 4.629 0 40 CJAB CCCCCOc1ccc(Cl)cc1C(=O)C(F)(F)F 100788603 JZALRAJENCPYJY-UHFFFAOYSA-N 294.700 4.654 0 40 CJAB ClC1=C(Cl)[C@@]2(Cl)C[C@@]1(Cl)[C@H]1CCCC[C@@H]12 104327082 BYVGKINFXDLVRK-JRPBRRGXSA-N 286.029 4.855 0 40 CJAB Cc1cc(C)c(C(=O)Nc2cccc(Cl)c2)cc1C 225638668 WZUPQSQSONCLOR-UHFFFAOYSA-N 273.763 4.518 0 40 CJAB CCCCC1CCC(C(=O)NC[C@H]2CCC[C@@H](C)C2)CC1 1528280181 MVKBWSRQMWIDCT-ZLZJIPBDSA-N 293.495 4.926 0 40 CJAB CCOC(=O)c1oc2c(C)cc(C(C)(C)C)cc2c1C 3268588 LORLQEXYKIIQCD-UHFFFAOYSA-N 274.360 4.524 0 40 CJAB Clc1ccc(-c2noc(/C=C\c3ccccc3)n2)cc1 5662898 ZTYJWJSCNAKNRI-WDZFZDKYSA-N 282.730 4.560 0 40 CJAB CC1CCC(NC(=O)Nc2cccc3ccccc23)CC1 6263609 CFFLEGOASHBDTR-UHFFFAOYSA-N 282.387 4.540 0 40 CJAB CCc1ccc(Oc2ccc(N)c(C(F)(F)F)c2)cc1 14630423 UGLZAKFVPMRAAF-UHFFFAOYSA-N 281.277 4.642 0 40 CJAB CC(C)(C)OC(=O)Nc1cccc(OCc2ccccc2)c1 14783579 SFKPBGVUFGVEGI-UHFFFAOYSA-N 299.370 4.613 0 40 CJAB CCCC[C@@H](CC)C(=O)c1ccc(Cl)cc1F 229341969 ITKNQJUCLODIIR-SNVBAGLBSA-N 256.748 4.878 0 40 CJAB Cc1ccccc1Nc1ccc(Nc2ccccc2C)nn1 106162 LGRUIJPZGNUIAH-UHFFFAOYSA-N 290.370 4.581 0 40 CJAB COc1ccc(C)cc1NCc1ccc2ccccc2c1 275570 MCJYLXWXGFDHNE-UHFFFAOYSA-N 277.367 4.769 0 40 CJAB c1coc([C@H]2Nc3c(ccc4ccccc34)[C@H]3OCC[C@@H]23)c1 1026092 MTKYIPYNZIGFMJ-ZYSHUDEJSA-N 291.350 4.677 0 40 CJAB Cc1ccc(C(=O)n2c3ccccc3c3ccccc32)cc1 2356822 AWZNVFKAFFHLEY-UHFFFAOYSA-N 285.346 4.791 0 40 CJAB CC(C)CNC[C@@H](c1cccs1)c1c[nH]c2ccccc12 36396591 KQKHGPMZFIZIGZ-MRXNPFEDSA-N 298.455 4.607 0 40 CJAB O=C(CCc1ccccc1)c1cccc2ccccc12 54438537 BMHOIHYRBIYOTF-UHFFFAOYSA-N 260.336 4.655 0 40 CJAB Cc1ccc(C)c(NC(=S)Nc2ccc(F)c(C)c2)c1 71326111 XKIKXBCMFDYTAE-UHFFFAOYSA-N 288.391 4.560 0 40 CJAB CCCCN1CCCC[C@@H]1c1ccc(N[C@@H](C)CC)nc1 72213547 AKJSKMNOFXRREZ-DOTOQJQBSA-N 289.467 4.619 0 40 CJAB Cc1cc(C)c([C@@H](C)NC(=O)/C=C/c2ccccc2)cc1C 223394458 KAVHKQXLEPTWLH-SXSDINLZSA-N 293.410 4.502 0 40 CJAB CCc1cc(N)cc(Cl)c1N(CC)c1ccccc1 226316137 LINWKIMEDBMKEI-UHFFFAOYSA-N 274.795 4.643 0 40 CJAB CC(C)c1ccccc1NC(=O)c1ccccc1Cl 128519 MCNBVVZZKAEVTB-UHFFFAOYSA-N 273.763 4.716 0 40 CJAB CCCCN(CCCC)C[C@@H]1C[C@@H](C(C)(C)C)CC[C@@H]1O 1686392 COGQOBIDAHDXOB-BZSNNMDCSA-N 297.527 4.712 0 40 CJAB O=C(Nc1ccc(Cl)cc1)c1ccc2ccccc2c1 3549271 OUWDQWTVLSCSKS-UHFFFAOYSA-N 281.742 4.746 0 40 CJAB CC(C)c1ccc(CNC23CC4CC(CC(C4)C2)C3)cc1 6377441 SHSUDTJOFNHXBN-UHFFFAOYSA-N 283.459 4.868 0 40 CJAB Cc1csc(SCc2cccc3ccccc23)n1 10368553 KHJZTZKWERKTEI-UHFFFAOYSA-N 271.410 4.897 0 40 CJAB COc1ccc2c(c1)CC[C@@H]1[C@H]2CC[C@]2(C)C=CC[C@H]12 15204489 HDBRXSVHQAGDAZ-MANSERQUSA-N 268.400 4.717 0 40 CJAB in-vitro Cc1cc(F)ccc1C(=O)c1c(Cl)cccc1Cl 95917007 HFDHVHJKEVJQRH-UHFFFAOYSA-N 283.129 4.672 0 40 CJAB C[C@]1(C(=O)Nc2ccc(Cl)c(Cl)c2)C[C@H]2C=C[C@H]1C2 103117566 FYDCSLSOQWVTQG-YHAQOWFVSA-N 296.197 4.534 0 40 CJAB CCc1cccc2c(=O)c(C(C)C)c(-c3ccccc3)[nH]c12 685938056 BIDRKKWUNPQKSJ-UHFFFAOYSA-N 291.394 4.881 0 40 CJAB CCCCN(CCCC)C(=O)c1ccc(C(C)C)cc1 1570944 MLTGSDRFCICGEH-UHFFFAOYSA-N 275.436 4.852 0 40 CJAB O=C1c2ccccc2CC[C@@H]1c1ccc2ccccc2c1 1599954 RRPRSSJTPAMJOK-LJQANCHMSA-N 272.347 4.753 0 40 CJAB CCCCOc1ccc(NC(=O)/C=C/c2ccccc2)cc1 1904231 NIZSFISRZCZJIJ-NTEUORMPSA-N 295.382 4.517 0 40 CJAB Cc1cc(C)cc(CCC(=O)c2cccc(C)c2C)c1 2517700 SBFUDOCDJXVIQY-UHFFFAOYSA-N 266.384 4.736 0 40 CJAB CCCCc1ccc(NC(=O)CCc2ccccc2)cc1 4666168 BJAINUFXKCOYKM-UHFFFAOYSA-N 281.399 4.601 0 40 CJAB Cc1ccc(C)c(Nc2ccc(Cl)cc2C=O)c1 8732619 NDAGRHUAZNXOCA-UHFFFAOYSA-N 259.736 4.513 0 40 CJAB CCc1ccccc1NC(=S)Nc1cc(C)ccc1C 13788742 XMYIMQLERCOAOV-UHFFFAOYSA-N 284.428 4.675 0 40 CJAB Cc1cc(C)c(NC(=O)CCSc2ccccc2)c(C)c1 14426564 SOJFOYGVTOXJRS-UHFFFAOYSA-N 299.439 4.733 0 40 CJAB CCOc1ccccc1NC[C@H](CC)Oc1cccc(C)c1 19737989 OXMVRHDNSHZFBT-INIZCTEOSA-N 299.414 4.663 0 40 CJAB Fc1ccc(CNc2ccc(Cl)cc2Cl)cc1 21013191 VVICQWCKVXSDGE-UHFFFAOYSA-N 270.134 4.745 0 40 CJAB c1ccc(-c2ccc(CNC(C3CC3)C3CC3)s2)cc1 37230171 HJLUPHIOGUTARO-UHFFFAOYSA-N 283.440 4.693 0 40 CJAB Cc1ccc(Cl)cc1NCc1ccc(O)c(Cl)c1 43476603 OJXLGPXOMIQOGM-UHFFFAOYSA-N 282.170 4.620 0 40 CJAB Fc1ccccc1CSc1cccc2cccnc12 60656533 SWJJWUYVJSEASK-UHFFFAOYSA-N 269.344 4.666 0 40 CJAB c1cc(Nc2nc3ccccc3o2)cc(N2CCCCC2)c1 65586446 SOJMSQRQYARQGQ-UHFFFAOYSA-N 293.370 4.562 0 40 CJAB CC[C@@H](C)N1c2c(C)cc(C=O)cc2C(C)=CC1(C)C 223183182 CLNPLBXHHMEZJW-CQSZACIVSA-N 271.404 4.608 0 40 CJAB Cc1cc(C)c(C(=O)Nc2cc(Cl)ccc2C)cc1C 225640955 HKFVAJBPRRJJRI-UHFFFAOYSA-N 287.790 4.826 0 40 CJAB COc1ccc(Cl)cc1C(=O)C[C@@H](C)CC(C)(C)C 228466189 FUNFBBHWMRPZMA-LLVKDONJSA-N 282.811 4.994 0 40 CJAB O=C(Cc1ccccc1)c1ccc(C(F)(F)F)c(Cl)c1 575360582 KYRLFGOSXFTWSG-UHFFFAOYSA-N 298.691 4.784 0 40 CJAB Cc1cccc(CCC(=O)c2ccc(Cl)cc2F)c1C 2517457 LFRBADRUAAHPRJ-UHFFFAOYSA-N 290.765 4.911 0 40 CJAB c1ccc(C2(c3ccccc3)N=N[C@H]3[C@H]4CC[C@H](C4)[C@@H]32)cc1 4146961 KMGIZFUYWMDNIG-PDWMJMLSSA-N 288.394 4.811 0 40 CJAB CC[C@H](C)NCc1ccc(-c2ccc(F)c(Cl)c2)o1 7539780 KUBGWVVHHLHLGW-JTQLQIEISA-N 281.758 4.627 0 40 CJAB CC(C)(C)CC(=O)Nc1ccccc1Oc1ccccc1 13004851 WTRIYXSVUQPEAY-UHFFFAOYSA-N 283.371 4.854 0 40 CJAB CCc1ccc(NC(=S)NC2CCCCCCC2)cc1 13818515 AJSUECVKNQIZHQ-UHFFFAOYSA-N 290.476 4.648 0 40 CJAB CC(C)c1ccc(C(=S)N2CCc3ccccc3C2)cc1 409200451 SHFMWGFXYDEJGC-UHFFFAOYSA-N 295.451 4.544 0 40 CJAB CC(C)(C)c1ccc(NC(=O)c2c(F)cccc2F)cc1 5577677 BGJRKBQXKHCPFG-UHFFFAOYSA-N 289.325 4.515 0 40 CJAB C[C@H]1C[C@@H]1c1ccc(/C=C2\C(=O)Nc3cc(Cl)ccc32)o1 8117311 IPLOOOCGQKNXJE-KCFYXZJTSA-N 299.757 4.549 0 40 CJAB Cc1ccc(NC(=S)N[C@H](C)c2ccccc2C)cc1C 16240994 MFUCXWHMDGMZFM-OAHLLOKOSA-N 298.455 4.659 0 40 CJAB c1ccc([C@@H]2O[C@H](c3ccccc3)c3ccccc32)cc1 16952863 QWOOLPKXUCBAIW-BGYRXZFFSA-N 272.347 4.896 0 40 CJAB CCC[C@H](C)C(=O)c1ccc(-c2ccccc2)cc1 37354697 UJTDOWFEBUTOIH-AWEZNQCLSA-N 252.357 4.973 0 40 CJAB C[C@@H](Cc1ccsc1)N[C@@H](C)c1ccc(F)c(Cl)c1 49155630 HVWXLCFOWPTTFJ-QWRGUYRKSA-N 297.826 4.822 0 40 CJAB Cc1cc(-n2cccc2)cc2nc(-c3ccccc3)oc12 226246359 DDWSFQSZOICNNS-UHFFFAOYSA-N 274.323 4.594 0 40 CJAB CCCCC(=O)c1ccc(C(F)(F)F)cc1Cl 575242947 NYWNSHRHMKGJIZ-UHFFFAOYSA-N 264.674 4.732 0 40 CJAB CC(=O)N1c2c(ccc(C)c2C)[C@@H](C)CC12CCCCC2 170521 MELLTYNQRFFHNA-AWEZNQCLSA-N 285.431 4.866 0 40 CJAB biogenic Cc1ccc(NCc2ccc(Cl)cc2Cl)cc1 517045 CIXXWUGVOMOFSS-UHFFFAOYSA-N 266.171 4.914 0 40 CJAB Cc1ccc(O)c(-c2cc(-c3ccc(Cl)cc3)no2)c1 1436949 PXASYVBDQGUTQU-UHFFFAOYSA-N 285.730 4.676 0 40 CJAB CC1=C[n+]2cc(C)ccc2Sc2c1ccc1ccccc21 1653694 FYXDRNFVXYVQCE-UHFFFAOYSA-N 290.411 4.918 0 40 CJAB C[C@@H]1CCC(=C(c2ccccc2)c2ccccc2)[C@@H](C)N1C 1664585 TXNWJQLSHVQKNF-IAGOWNOFSA-N 291.438 4.991 0 40 CJAB Fc1cccc(Cl)c1/C=C/c1onc2ccccc12 3016291 SJZRXFHKJJFUNI-CMDGGOBGSA-N 273.694 4.791 0 40 CJAB Cc1cc(Nc2ccc(Cl)cc2)n(-c2ccccc2)n1 3285416 ZATJKPMDKJYXQS-UHFFFAOYSA-N 283.762 4.578 0 40 CJAB C[C@]12CC[C@@H]3[C@@H](CC[C@H]4CCCC[C@@]43C)[C@@H]1CC[C@@H]2O 13408927 QUKZBUCPOSYYFO-FPNLOETNSA-N 276.464 4.780 0 40 CJAB Cc1ccc(C)c(NC(=O)Cc2coc3ccc(C)cc23)c1 16753215 QLSRUHGIDGDQPK-UHFFFAOYSA-N 293.366 4.539 0 40 CJAB N[C@@H](c1ccc(Cl)cc1)c1ccc2ccccc2c1 19804066 WASTUZYRGDXLBK-KRWDZBQOSA-N 267.759 4.541 0 40 CJAB C[C@@H](NC(=O)[C@@H]1CC=CCC1)c1ccc(Cl)c(Cl)c1 42161962 UAEIZWLLFNTWHF-GHMZBOCLSA-N 298.213 4.527 0 40 CJAB Cc1cccc(CCC(=O)c2ccc(C(F)(F)F)cc2)c1 43211993 GMEKYDBORLPTQH-UHFFFAOYSA-N 292.300 4.829 0 40 CJAB CC1=CC(C)(C)Nc2ccc(OCc3ccccc3)cc21 45300744 ZWPZNYOGRAMDLX-UHFFFAOYSA-N 279.383 4.873 0 40 CJAB CCc1cccc(NC(=S)N(CC)c2cccc(C)c2)c1 72332207 ZABGBFGESAKZLU-UHFFFAOYSA-N 298.455 4.781 0 40 CJAB Cc1cc(F)cc(C(=O)c2cc(Cl)ccc2Cl)c1 89064276 RKVAXARXLJQWDT-UHFFFAOYSA-N 283.129 4.672 0 40 CJAB CSc1cccc(C(=O)c2cc(Cl)ccc2Cl)c1 95917221 NMWUXUITSKUWSU-UHFFFAOYSA-N 297.206 4.946 0 40 CJAB CCc1ccc([C@H](C)N[C@@H](CC)c2ccncc2)s1 97017093 OJHGVVULSKYDNG-WFASDCNBSA-N 274.433 4.507 0 40 CJAB COc1ccc(-c2c(OC)ccc3ccccc23)c(OC)c1 1239621941 NXLAMKWOKBKABY-UHFFFAOYSA-N 294.350 4.533 0 40 CJAB CC(C)CCOc1ccc(C(=N)S)c2ccccc12 5715822 VDOJCAAXLUZANV-UHFFFAOYSA-N 273.401 4.520 0 40 CJAB CC[C@H](C)c1ccc(Oc2ccc(N)c(C)c2)cc1 14630878 NNTSNXPFQFBZCS-LBPRGKRZSA-N 255.361 4.883 0 40 CJAB in-vitro Cc1ccc(NC(=S)NC2(C(C)C)CCCC2)cc1C 225843190 QFPMUYSJDQUSLS-UHFFFAOYSA-N 290.476 4.559 0 40 CJAB CCC1(NC(=S)Nc2ccc(C(C)C)cc2)CCCC1 225843641 SHLNPCQWKZZANG-UHFFFAOYSA-N 290.476 4.819 0 40 CJAB CCC[C@@H](C)NC(=O)c1cc2c(ccc3ccccc32)o1 408621389 RQUCYOOOFINIHK-GFCCVEGCSA-N 281.355 4.504 0 40 CJAB Cc1cccc2sc(NC(=O)CCC3CCCC3)nc12 364487 IKTYDJOJHJUCJQ-UHFFFAOYSA-N 288.416 4.514 0 40 CJAB CC(C)C(=O)c1cn(Cc2ccccc2)c2ccccc12 560869 HIZDXAJIWUGEBS-UHFFFAOYSA-N 277.367 4.528 0 40 CJAB C[C@@H](CC(=O)O)C1(C)[C@H]2CCCC[C@@H]2[C@H]2CCCC[C@@H]21 4972293 GJUYKFARMGIZHZ-OTJKEOIZSA-N 278.436 4.730 0 40 CJAB Cc1cc(C)nc(SCc2ccc(C(C)(C)C)cc2)n1 6826190 GRXMOATZDYDYHC-UHFFFAOYSA-N 286.444 4.683 0 40 CJAB Cc1nc(Nc2ccc(Cl)cc2)cc(-c2ccccc2)n1 8654574 ZDNSEGWCMMASCH-UHFFFAOYSA-N 295.773 4.849 0 40 CJAB COc1ccc2c(-c3ccccc3)cc(SC)nc2c1 13211709 SAYJTHYUDMJLQH-UHFFFAOYSA-N 281.380 4.632 0 40 CJAB CC[C@H](C)[C@@H](C(=O)Nc1cccc(F)c1)c1ccccc1 14427708 FUUPTCXPSHVOLR-SUMWQHHRSA-N 285.362 4.594 0 40 CJAB Cc1ccc(C)c(-c2nc3cc(C)cc(C)c3o2)c1 22344263 QLBJAZOXZXDAQT-UHFFFAOYSA-N 251.329 4.728 0 40 CJAB CCc1ccc(C(=O)c2cccc3ccccc23)cc1 37358172 KRWDBBDJTKUIJW-UHFFFAOYSA-N 260.336 4.633 0 40 CJAB Cc1ccc2nc(-c3ccc(Cl)cc3Cl)[nH]c2c1 41006163 ZTBKQDNPQXVOQT-UHFFFAOYSA-N 277.154 4.845 0 40 CJAB Clc1ccccc1-c1ccccc1Br 79244623 JSVXIWLDFVOHBB-UHFFFAOYSA-N 267.553 4.770 0 40 CJAB Clc1ccc(-c2ccc(Br)cc2)s1 84195861 UTVDCKOEMHYDBE-UHFFFAOYSA-N 273.582 4.831 0 40 CJAB CSc1cccc(NC(=O)CCc2ccc(C)c(C)c2)c1 224757414 YXTMCSOGQXLISV-UHFFFAOYSA-N 299.439 4.597 0 40 CJAB CCNc1cc(C)c2oc(-c3cccc(C)c3)nc2c1 226282334 GOUSEUICDBWWLQ-UHFFFAOYSA-N 266.344 4.543 0 40 CJAB CC(C)c1c(C2CC2)[nH]c2cccc(C(F)(F)F)c2c1=O 685938071 BNCZYYLIRPQRFZ-UHFFFAOYSA-N 295.304 4.548 0 40 CJAB Cc1cccc(Oc2ncnc3sc4c(c23)CCCC4)c1 71299 XPVIETIURDLCQI-UHFFFAOYSA-N 296.395 4.671 0 40 CJAB COc1ccc2nc(C)cc(Nc3cccc(C)c3)c2c1 303352 RLZWJGWQCDYWBT-UHFFFAOYSA-N 278.355 4.604 0 40 CJAB CCc1ccc(Nc2nc3ccccc3s2)cc1 3223608 WWSMNCMXPCJYIL-UHFFFAOYSA-N 254.358 4.602 0 40 CJAB Cc1ccc(CC(=O)Nc2cccc3ccccc23)c(C)c1 5268108 GNPOYVDZAFZMJG-UHFFFAOYSA-N 289.378 4.638 0 40 CJAB CSc1ccccc1NC(=O)c1ccc2c(c1)CCCC2 10511810 IYCZIJCSGCNKAS-UHFFFAOYSA-N 297.423 4.540 0 40 CJAB Oc1ccc(/C(=C\c2ccccc2)c2ccccc2)cc1 22058182 OFKRFZKNGJTQCG-HKWRFOASSA-N 272.347 4.981 0 40 CJAB in-vitro COc1ccccc1-c1nc2ccccc2c(C)c1Cl 24926912 XTFNMQGCQXEHLH-UHFFFAOYSA-N 283.758 4.872 0 40 CJAB Cc1cc(-c2cccc(Br)c2)cc(C)c1F 95740187 DXQUXKQKXXYJKQ-UHFFFAOYSA-N 279.152 4.872 0 40 CJAB CC[C@@H](C)N1c2cc(C)c(C=O)cc2[C@H](C)CC1(C)C 260625061 YOMHZWQMXBWMSH-ZIAGYGMSSA-N 273.420 4.698 0 40 CJAB CCCCC(=O)c1ccc(Cl)cc1C(F)(F)F 575243217 YWGHCBOMQDEREM-UHFFFAOYSA-N 264.674 4.732 0 40 CJAB c1coc([C@@H]2Nc3c(ccc4ccccc34)[C@H]3OCC[C@H]32)c1 3905470 MTKYIPYNZIGFMJ-KFKAGJAMSA-N 291.350 4.677 0 40 CJAB O=C1CCCCCCC/C=C/CCCCCCO1 5133674 QILMAYXCYBTEDM-HNQUOIGGSA-N 252.398 4.781 0 40 CJAB C[C@]1(c2ccccc2)C(=O)c2ccccc2-c2ccccc21 6482303 BAMRVERVMJFRAP-OAQYLSRUSA-N 284.358 4.856 0 40 CJAB CC[C@H](Oc1ccccc1)c1nc2ccccc2n1CC 6753146 WHCFJPAFSGZULY-KRWDZBQOSA-N 280.371 4.586 0 40 CJAB CN(C(=O)CCc1ccc(C(C)(C)C)cc1)c1ccccc1 10286960 GVZNIWXTJGLOMT-UHFFFAOYSA-N 295.426 4.580 0 40 CJAB CSc1ccccc1NC(=O)C[C@H](C)c1ccccc1 12770407 IEYDOGMTAXBFIK-ZDUSSCGKSA-N 285.412 4.541 0 40 CJAB c1ccc(Oc2ccc([C@H]3CCCCCN3)cc2)cc1 14629014 OYYRNGZCGDRJQR-GOSISDBHSA-N 267.372 4.684 0 40 CJAB CC(C)c1cccc(NC(=S)Nc2ccccc2)c1 16243475 MJOVRMZTSGRIQO-UHFFFAOYSA-N 270.401 4.619 0 40 CJAB CCCCCc1ccc(C(=O)c2cc(F)cc(F)c2)cc1 43210219 XTFLZBJZFWEVAB-UHFFFAOYSA-N 288.337 4.929 0 40 CJAB Cc1cccc(C(C)C)c1NC(=O)N[C@@H]1CCCC[C@H]1C 48301985 UQIIIEPLHROAST-CZUORRHYSA-N 288.435 4.819 0 40 CJAB CC(C)CN1CCC[C@@H]1c1ccc(Nc2ccccc2)nc1 72214081 XCWRIAFRGWQKQG-GOSISDBHSA-N 295.430 4.618 0 40 CJAB Clc1cc(Cl)c2nc(Cl)c(Cl)cc2c1 95098166 HESNHWRNSXWTFT-UHFFFAOYSA-N 266.942 4.848 0 40 CJAB CCC[C@H](C)Oc1ccc2c(c1)c(C=O)c(C)n2CCC 217771610 GBUNRGLSSFDOIN-ZDUSSCGKSA-N 287.403 4.740 0 40 CJAB CCc1ccc(NC(=S)NC2(C(C)C)CCCC2)cc1 225850409 AHQDVPNVBLFNKM-UHFFFAOYSA-N 290.476 4.504 0 40 CJAB CCCC[C@H](CC)C(=O)c1c(F)c(F)c(F)c(F)c1F 575358577 FQNWJKAXJIAIIO-ZETCQYMHSA-N 294.263 4.781 0 40 CJAB CC[C@@H](C)c1ccc(NC(=O)c2ccc(F)cc2F)cc1 3433302 YSIWQBFLWDCHIJ-LLVKDONJSA-N 289.325 4.731 0 40 CJAB Cc1ccc(-c2n[nH]c(S[C@H](C)c3ccccc3)n2)cc1 5866201 ASMVIVALRZWANE-CYBMUJFWSA-N 295.411 4.633 0 40 CJAB Cc1ccccc1C(=O)N[C@@H](C)c1ccc(C(C)(C)C)cc1 10111715 HYXVNOJJMFOKCN-HNNXBMFYSA-N 295.426 4.784 0 40 CJAB CSc1ccc(-c2ccc(Br)cc2)cc1 15441437 JUDYTMYLNUSWQC-UHFFFAOYSA-N 279.202 4.838 0 40 CJAB C[N+]1=C(/C=C/C=C\c2ccccc2)C(C)(C)c2ccccc21 17145630 UCYCUKPXSXWMAD-WAFQAHIHSA-N 288.414 4.962 0 40 CJAB COc1ccccc1-c1csc(-c2cccs2)n1 21224911 KVSUQPLQQOEAHW-UHFFFAOYSA-N 273.382 4.547 0 40 CJAB c1ccc(-c2ccc3oc(-c4cccnc4)nc3c2)cc1 73638614 PFCVJDBSUZLYKZ-UHFFFAOYSA-N 272.307 4.557 0 40 CJAB CC[C@H](NC(=O)c1ccc(C)cc1C)c1ccc(C)c(C)c1 223345083 SOHGMDZSTYRBBN-IBGZPJMESA-N 295.426 4.801 0 40 CJAB CSc1ccc(CNc2ccc(C)c(C)c2)cc1 360512 ZRZGBCNLVPZNKG-UHFFFAOYSA-N 257.402 4.637 0 40 CJAB C[C@H](N[C@H](C)C1C2CC3CC(C2)CC1C3)c1ccccc1 5234597 FGSYYGBILMOKEY-QILCETPZSA-N 283.459 4.798 0 40 CJAB Clc1ccc2oc(C3=CNc4ccccc4N=C3)nc2c1 5332189 ZKUMNPPOSNVQPJ-UHFFFAOYSA-N 295.729 4.650 0 40 CJAB C(=C/c1ccc(-c2ccccc2)cn1)\c1ccccc1 5581891 QVZOHWVVSRBQJV-ACCUITESSA-N 257.336 4.919 0 40 CJAB CC[C@@]1(O)CC[C@@H]2[C@H]3CCc4cc(C)ccc4[C@@H]3CC[C@@]21C 8616320 VOJSXGZKQUZFCX-JRSUCEMESA-N 298.470 4.992 0 40 CJAB O=C(Nc1ccc(-c2cc3ccccc3o2)cc1)C1CCC1 8707163 SYXRGNJXASOZPE-UHFFFAOYSA-N 291.350 4.838 0 40 CJAB CCc1c(C)sc2[nH]c(-c3ccccc3)nc(=S)c12 13534248 QAJPVQFYXWVJCI-UHFFFAOYSA-N 286.425 4.892 0 40 CJAB CCc1ccc(NC(=O)c2cc3ccccc3s2)cc1 22872850 RQPZCARRYQEGGE-UHFFFAOYSA-N 281.380 4.716 0 40 CJAB CC[C@H](N)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 85565203 WGXSTWUJRAFSQI-ZSWVUIPGSA-N 269.432 4.564 0 40 CJAB O=C1CC(=C/c2ccccc2)/C(=C/c2ccccc2)C1 104255531 OATKHHFUNSQQMG-MJZABRMRSA-N 260.336 4.517 0 40 CJAB CCOP(=O)(OCC)/C(F)=C\c1cccc(Cl)c1 306145514 HIZHXGMJTKYWOT-XFXZXTDPSA-N 292.674 4.874 0 40 CJAB CC(C)CC(=O)c1ccc(C(F)(F)F)cc1Cl 575242739 FVWBSBJYRSKZFM-UHFFFAOYSA-N 264.674 4.588 0 40 CJAB CCCCC(=O)Nc1nc2ccc(CCCC)cc2s1 6398108 FISVHEINRXSWFP-UHFFFAOYSA-N 290.432 4.768 0 40 CJAB Cc1cc(C)c(NCc2ccc(Cl)cc2)c(C)c1 19737712 AVBFLNSFMNVMNA-UHFFFAOYSA-N 259.780 4.877 0 40 CJAB Cc1cc(-c2cccc(Br)c2)ccc1F 84164993 PKPNODSRNHDDOO-UHFFFAOYSA-N 265.125 4.564 0 40 CJAB FC(F)(F)c1cccc(-c2cc3cccc(Cl)n3n2)c1 90494690 DLRICQYDMNNPLG-UHFFFAOYSA-N 296.679 4.674 0 40 CJAB CC(C)c1ccc(NC(=O)c2ccccc2Cl)cc1 128512 LWEQYVUKKJESSZ-UHFFFAOYSA-N 273.763 4.716 0 40 CJAB Cc1ccc(C)n1N(Cc1ccccc1)c1ccccc1 1685203 YJFPWGJLHYVBSM-UHFFFAOYSA-N 276.383 4.575 0 40 CJAB Cc1cc(Cl)ccc1NC(=O)c1cc2ccccc2o1 3553909 XVIUSIBROSHFOB-UHFFFAOYSA-N 285.730 4.647 0 40 CJAB CC(C)Oc1ccc(C(=O)Nc2ccccc2C(C)C)cc1 3561199 KLYYWRJMIMVKGC-UHFFFAOYSA-N 297.398 4.850 0 40 CJAB Cc1cc(C)c2nc(C)cc(NCCc3ccccc3)c2c1 4340615 DGQMTJNMBABPQS-UHFFFAOYSA-N 290.410 4.815 0 40 CJAB O=Cc1cccn1-c1ccc(Oc2ccccc2Cl)cc1 8701933 MYLSYKDVPFNPJG-UHFFFAOYSA-N 297.741 4.736 0 40 CJAB Cc1ccc(NC(=S)Nc2ccccc2C(C)C)cc1 13789367 YJBSDSLFLJGPOS-UHFFFAOYSA-N 284.428 4.927 0 40 CJAB C[C@@H](Nc1ccccc1)c1ccc(Br)s1 38001594 UZZZUKHYSMCKFR-SECBINFHSA-N 282.206 4.684 0 40 CJAB Cc1cc(F)cc(C(=O)c2ccc(Cl)c(Cl)c2)c1 43210190 DIPHKCVURIJALQ-UHFFFAOYSA-N 283.129 4.672 0 40 CJAB CC(C)(C)CC(C)(C)NC(=O)/C=C/c1ccc(Cl)cc1 59240856 IMEIGDPJUJKVBD-DHZHZOJOSA-N 293.838 4.684 0 40 CJAB CC(C)N1CCCC[C@H]1c1ccc(Nc2ccccc2)nc1 72214099 SDLULJVHUBTHFL-SFHVURJKSA-N 295.430 4.761 0 40 CJAB CC[C@H](C)C(=O)c1cccc(-c2ccccc2)c1C 575358377 IHGIICATFBPGJU-ZDUSSCGKSA-N 252.357 4.891 0 40 CJAB Fc1ccc(Oc2c(F)cc(C(F)(F)F)cc2F)cc1 1504250454 OADLXFTVLLUNJR-UHFFFAOYSA-N 292.178 4.915 0 40 CJAB CC[C@H](C)OP(O[C@H](C)CC)O[C@H](C)CC 1600142 NJJINPLVGVUXTF-UTUOFQBUSA-N 250.319 4.659 0 40 CJAB Cc1ccc(NC(=O)O[C@@H]2CCCc3ccccc32)cc1 3371409 YGWJDOZOEFDGSD-QGZVFWFLSA-N 281.355 4.621 0 40 CJAB COc1ccsc1N(C)c1ccc(C(F)(F)F)cc1 5393775 PJNCERURPNYERR-UHFFFAOYSA-N 287.306 4.543 0 40 CJAB Cc1ccc(-c2nc3cc(C)ccc3o2)c(Cl)c1 16348443 SENGFEKYPPOXRQ-UHFFFAOYSA-N 257.720 4.765 0 40 CJAB c1ccc(CCCN2CCC[C@H]2c2ccsc2)cc1 40153559 ZEWPAAOQSCYQND-KRWDZBQOSA-N 271.429 4.518 0 40 CJAB Fc1cc(Br)ccc1CSc1ccccc1 70130590 FAKVMPWESMKUQT-UHFFFAOYSA-N 297.192 4.881 0 40 CJAB CC(=O)c1c(Cl)n(Cc2ccccc2)c2ccccc12 71464938 ZNOBFLOZFBIHNJ-UHFFFAOYSA-N 283.758 4.546 0 40 CJAB FC(F)(F)c1ccc(C(F)(F)F)c2ccccc12 77011938 ZNVGIJXGUXKCNE-UHFFFAOYSA-N 264.168 4.877 0 40 CJAB c1ccc(-c2ccc(CNc3ccc4c(c3)COC4)o2)cc1 92854997 FFDLWVMYGAQATD-UHFFFAOYSA-N 291.350 4.589 0 40 CJAB Cc1c(C(=O)C2CCC2)cccc1-c1ccccc1 575358352 HOGDCUALSMOANZ-UHFFFAOYSA-N 250.341 4.645 0 40 CJAB c1ccc(-c2nc(-c3ccncc3)[nH]c2-c2ccccc2)cc1 503410 JGBUHLRQGMOTPT-UHFFFAOYSA-N 297.361 4.806 0 40 CJAB Cc1ccsc1/C=C/c1nc2ccccc2s1 6852416 KGQZTMVKWDQXNW-VOTSOKGWSA-N 257.383 4.837 0 40 CJAB Cc1cc(C)c(NC(=O)c2cc(C)c(C)s2)c(C)c1 12911782 JKMRUNVIYMVKOK-UHFFFAOYSA-N 273.401 4.543 0 40 CJAB Cc1ccc(CCC(=O)c2ccc(Cl)c(F)c2)cc1 43212050 CQOGEPJHQOBVLF-UHFFFAOYSA-N 276.738 4.603 0 40 CJAB Cc1cc(OCc2ccccc2)ncc1SC(C)(C)C 72223436 AKIIEYZIJBFASV-UHFFFAOYSA-N 287.428 4.860 0 40 CJAB Cc1cccc(C(=O)c2c(Cl)cccc2Cl)c1C 95916800 CDLHDOSCBSWNBQ-UHFFFAOYSA-N 279.166 4.841 0 40 CJAB Cc1ccc(-c2csc(NCc3ccccc3)n2)s1 96124467 FOPSMQSAKIKQHU-UHFFFAOYSA-N 286.425 4.792 0 40 CJAB COc1cc(C(=O)C[C@@H](C)CC(C)(C)C)ccc1Cl 167946503 QRTMYHUZYXNDIU-LLVKDONJSA-N 282.811 4.994 0 40 CJAB Cc1ccc(C)c(C(=O)Nc2ccc3ccccc3c2)c1 514768 AGPBIYUFKSXWSH-UHFFFAOYSA-N 275.351 4.709 0 40 CJAB CCC(=O)Oc1c(Cl)cc(Cl)c(Cl)c1Cl 1687371 YYKJJSPXIBMIDH-UHFFFAOYSA-N 287.957 4.616 0 40 CJAB CCCCCCC(=O)Nc1cc(Cl)ccc1C 2083912 QUSSGDJFZLDXOX-UHFFFAOYSA-N 253.773 4.557 0 40 CJAB Cc1[nH]c2ccccc2c1SCc1ccc(F)cc1 4106383 KJYMDWVIBSBPNJ-UHFFFAOYSA-N 271.360 4.908 0 40 CJAB Cc1ccc2sc(/C=C/c3ccccc3)nc2c1 7716538 ZWXSLJSVZYUYSQ-CSKARUKUSA-N 251.354 4.775 0 40 CJAB Cc1ccc([C@H](O)c2ccc(-c3ccccc3)cc2)cc1 40245100 KMPXXOXHTAWMCH-FQEVSTJZSA-N 274.363 4.744 0 40 CJAB Cc1cccc(C(=O)c2ccc(Cl)cc2Cl)c1 40930090 UUPUVGGEFUWVRN-UHFFFAOYSA-N 265.139 4.533 0 40 CJAB COc1cccc(CNC2CCC(c3ccccc3)CC2)c1 61012790 QCLFTHLOGOFMBB-UHFFFAOYSA-N 295.426 4.511 0 40 CJAB CCc1ccc2nc(-c3ccc(N)c(Cl)c3)sc2c1 62719981 UBNFKRHAMBQZGH-UHFFFAOYSA-N 288.803 4.761 0 40 CJAB CNc1ccc2nc(-c3ccc(Cl)c(Cl)c3)oc2c1 226271703 FWQCJHPCDVJFAE-UHFFFAOYSA-N 293.153 4.843 0 40 CJAB Cc1ccc(NC(=O)c2cccc(Cl)c2Cl)c(C)c1 570214 JSLATPPJFWAOBT-UHFFFAOYSA-N 294.181 4.863 0 40 CJAB CCCCC1(CC)COC(/C=C/c2ccccc2)OC1 1866894 VOPAKXBXGBSNJS-VAWYXSNFSA-N 274.404 4.659 0 40 CJAB Cc1cccc(C(=O)CCc2c(C)cccc2C)c1C 2517596 BAWLJTBLJUZJGG-UHFFFAOYSA-N 266.384 4.736 0 40 CJAB COc1ccccc1NCc1cccc(OCCC(C)C)c1 19737985 MRLVPRUXQFFPOS-UHFFFAOYSA-N 299.414 4.732 0 40 CJAB CC(C)c1ccc(C(=O)Nc2cnc3ccccc3c2)cc1 23353082 CGLUGRVURZKXET-UHFFFAOYSA-N 290.366 4.611 0 40 CJAB Cc1ccc(C(=O)c2ccccc2Cl)cc1Cl 43210086 RWYQEMSOEFOJMP-UHFFFAOYSA-N 265.139 4.533 0 40 CJAB Sc1nc2ccc(Cl)cc2cc1Cc1ccccc1 96675829 QLSZBVZDKOJEHV-UHFFFAOYSA-N 285.799 4.768 0 40 CJAB CCCCN1c2c(C)cc(C=O)cc2[C@H](C)CC1(C)C 260613142 DBCWDKDJJJQPGW-CQSZACIVSA-N 273.420 4.700 0 40 CJAB CCOC(=O)c1ccc(C(=O)C[C@H](C)CC(C)(C)C)cc1 575361918 RYPQARBYPKHJRM-ZDUSSCGKSA-N 290.403 4.508 0 40 CJAB C/C(Cl)=C\Cc1c(C)nc2ccccc2c1Cl 345809 RSOGGCWGGYOQDZ-VQHVLOKHSA-N 266.171 4.882 0 40 CJAB Clc1ccc(CNc2ccccc2)c(Cl)c1 505494 FEOLMDYQOQNMOU-UHFFFAOYSA-N 252.144 4.606 0 40 CJAB O=C1C[C@H](c2ccccc2Cl)Oc2ccc(Cl)cc21 2042516 BOERXLYRJBUCBG-OAHLLOKOSA-N 293.149 4.700 0 40 CJAB Clc1ccc(/C=C\c2ccccn2)c(Cl)c1 4365390 RKOSAWWBEHBDKH-ALCCZGGFSA-N 250.128 4.559 0 40 CJAB COc1cccc(-c2nc(-c3ccc(F)cc3)cs2)c1 6602065 LAGCOYAUTMXWSB-UHFFFAOYSA-N 285.343 4.625 0 40 CJAB Cc1ccc2c(c1)CCCN2Cc1ccc(Cl)cc1 16992062 BMNUMNGWOVXEBB-UHFFFAOYSA-N 271.791 4.601 0 40 CJAB Cc1sc(-c2ccccc2N)nc1-c1ccc(F)cc1 32869541 QFBDACCDYNTBOC-UHFFFAOYSA-N 284.359 4.507 0 40 CJAB O=C1C[C@@H](c2cccc3ccccc23)Oc2ccccc21 148186191 UPZUEXDENBCKAD-IBGZPJMESA-N 274.319 4.546 0 40 CJAB CC(C)C[C@H](NC(=O)/C=C/c1ccccc1)c1ccccc1 216141624 CUVRMVKEDYKYPC-KQDNUWKFSA-N 293.410 4.603 0 40 CJAB CNc1ccc2nc(-c3ccc(C(C)(C)C)cc3)oc2c1 226269995 OYHJDWQXRCJVJB-UHFFFAOYSA-N 280.371 4.834 0 40 CJAB O=C(Oc1cccc2ccccc12)c1cccc(Cl)c1 362113 OAIKPGFOZVOJLG-UHFFFAOYSA-N 282.726 4.712 0 40 CJAB CC(=O)c1ccc(CCCCCCCCCC(=O)O)s1 2293915 HDTZBTOOXZUCLB-UHFFFAOYSA-N 296.432 4.699 0 40 CJAB CCCCCC[C@H]1C[C@@H]1C(=O)Nc1ccc(C)cc1C 3155838 KNKUAMYLUYFBHJ-HOTGVXAUSA-N 273.420 4.848 0 40 CJAB Cc1cc(C)cc(NC(=O)c2cccc(Cl)c2Cl)c1 3566016 JJUXNBNZVUWYES-UHFFFAOYSA-N 294.181 4.863 0 40 CJAB CC(C)(C)CC(=O)Nc1nc2c(ccc3ccccc32)s1 6906097 SBHHNSDIUAMIKK-UHFFFAOYSA-N 298.411 4.824 0 40 CJAB Cc1ccccc1NC(=O)CCc1ccc(C(C)C)cc1 10371345 XTAKVOXCNKLTID-UHFFFAOYSA-N 281.399 4.690 0 40 CJAB Nc1ccc(-c2nc(-c3ccc(Cl)cc3)cs2)cc1 11632151 MBNVUKUSGLHCDZ-UHFFFAOYSA-N 286.787 4.713 0 40 CJAB C(=C/c1c[nH]c2ccccc12)\c1ccnc2ccccc12 17326384 UCLDFWCMOVHGGC-MDZDMXLPSA-N 270.335 4.887 0 40 CJAB Cc1c(C23CC4CC(CC(C4)C2)C3)cn2ccccc12 58246676 QVXSKJFYDKFXER-UHFFFAOYSA-N 265.400 4.716 0 40 CJAB Cc1ccc2nc(Cl)c(CNc3ccccc3)cc2c1 68603552 SZHGVNNDDQXCKX-UHFFFAOYSA-N 282.774 4.809 0 40 CJAB COc1ccccc1-c1nc2c(ccc3ccccc32)o1 216762000 JLALPIHKOUXBMW-UHFFFAOYSA-N 275.307 4.657 0 40 CJAB CCCc1nc2ccccc2n1CCC1CCCCC1 1473054 MYJZAIDHUSZEKX-UHFFFAOYSA-N 270.420 4.959 0 40 CJAB Cc1ccc(C)c(Nc2nc(-c3ccccn3)cs2)c1 4688513 ISWXYEXAXLHYGP-UHFFFAOYSA-N 281.384 4.566 0 40 CJAB CC(C)c1ccc(C(=O)Nc2cc(Cl)ccc2F)cc1 6652068 IINUZFDIRKPLKV-UHFFFAOYSA-N 291.753 4.855 0 40 CJAB Cc1ccc(S[C@@H](C)C(=O)Nc2cc(C)ccc2C)cc1 21601517 PGHIIUYGLZPAHT-HNNXBMFYSA-N 299.439 4.731 0 40 CJAB CCCCC(=O)Nc1nc(-c2ccccc2Cl)cs1 23681576 JANMXUWQDFAWAQ-UHFFFAOYSA-N 294.807 4.592 0 40 CJAB Clc1nc(C2CCCC2)nc2c1oc1ccccc12 217685754 OPEAHKPXQAAEHO-UHFFFAOYSA-N 272.735 4.687 0 40 CJAB CCCCCc1ccc(C(=O)C(Cl)(Cl)Cl)cc1 575358965 ZXPKMZQRGDMHPV-UHFFFAOYSA-N 293.621 4.972 0 40 CJAB CCCCC(=O)O[C@H](C)COc1ccc([C@H](C)CC)cc1 1584024 VIMOQPXPTCZSRB-HUUCEWRRSA-N 292.419 4.701 0 40 CJAB Cc1[nH]c2ccccc2c1[C@H](C)C[C@H](O)c1ccccc1 1722228 KERUOBDXFXLPLL-ACJLOTCBSA-N 279.383 4.704 0 40 CJAB COc1ccccc1Sc1c(C)cc(C)cc1C 3158127 NVTRSXNNXMKLNI-UHFFFAOYSA-N 258.386 4.772 0 40 CJAB CCCCOCCOC(=O)CCCCC[C@@H]1C=CCCC1 4429483 COGBNPPQNRXZLA-QGZVFWFLSA-N 296.451 4.653 0 40 CJAB CC(C)(C)c1ccccc1OC(=O)c1ccc(Cl)cc1 4921602 AGKCIBGRMISKAB-UHFFFAOYSA-N 288.774 4.857 0 40 CJAB C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3CC(=O)C[C@]3(C)[C@@H]1CC2 5275741 TTYWRTKFJILMKA-LPXAXRDGSA-N 260.421 4.598 0 40 CJAB Cc1cc(Cl)ccc1NC(=O)c1oc2ccccc2c1C 5577836 GNXUCXZBTDECFO-UHFFFAOYSA-N 299.757 4.955 0 40 CJAB CC(=O)CCCCCCCCCCCC[C@H](C)O 44713485 LSGDAFCKEDGDSA-HNNXBMFYSA-N 256.430 4.637 0 40 CJAB Cc1ccc(C(=O)Cc2ccccc2)c2ccccc12 79904157 AEACRYVVZPVWCE-UHFFFAOYSA-N 260.336 4.574 0 40 CJAB Cc1ccc(C(=O)c2ccc(OC(C)(C)C)cc2)cc1F 95916084 QKFRXRYXXMZYFC-UHFFFAOYSA-N 286.346 4.542 0 40 CJAB CC[C@H](C(=O)c1ccc(C)cc1F)c1ccccc1 575361965 WDWBFHWQOAKJDZ-AWEZNQCLSA-N 256.320 4.511 0 40 CJAB Cc1cc(C)cc(C(=O)Nc2cccc(Cl)c2Cl)c1 505720 VRSPUYAVTDPRAU-UHFFFAOYSA-N 294.181 4.863 0 40 CJAB FC(F)(F)c1ccc2[nH]c(-c3ccccc3)cc2c1 1519544 AVHBERHHLKGZCL-UHFFFAOYSA-N 261.246 4.854 0 40 CJAB CC1(C)CCC/C(=C\c2ccccc2)[C@@]1(O)c1ccccn1 18066527 FFYWMZHTPHREMV-XBVMLYLOSA-N 293.410 4.563 0 40 CJAB Fc1cc(F)cc(CSc2ccc(F)c(F)c2)c1 95733566 BRVKMIXNYAWDBO-UHFFFAOYSA-N 272.266 4.535 0 40 CJAB c1ccc(COc2cccc(CNc3ccccc3)c2)cc1 107027424 ZKSBGAOTDJOSEJ-UHFFFAOYSA-N 289.378 4.878 0 40 CJAB Cc1ccc2ccccc2c1[C@@H](O)c1ccc(Cl)cc1 160998596 XVJCEKVDNKJPOC-SFHVURJKSA-N 282.770 4.883 0 40 CJAB CC[C@H](C(=O)c1cc(Cl)ccc1OC)c1ccccc1 228466012 UZOBABHFBVBCKN-AWEZNQCLSA-N 288.774 4.725 0 40 CJAB CCC(CC)C(=O)c1ccc(OC(F)(F)C(F)F)cc1 575361244 VJUICIHJMPYNNR-UHFFFAOYSA-N 292.272 4.542 0 40 CJAB Nc1c2c(nc3ccccc13)[C@@H](c1ccccc1)CCCC2 4726098 NKJZWALEDZRCRK-OAHLLOKOSA-N 288.394 4.675 0 40 CJAB C[C@@H]1CCCCN1[C@@H](Cc1ccccc1)c1ccccc1 4777658 PZRMMAFHGPTHPJ-XLIONFOSSA-N 279.427 4.845 0 40 CJAB CCc1ccc(C(=O)c2oc3ccc(OC)cc3c2C)cc1 6941446 ZZEKVRWZVWEKPL-UHFFFAOYSA-N 294.350 4.543 0 40 CJAB c1ccc2c(c1)N[C@@]1(CC[C@@H]3CCCC[C@@H]3C1)S2 43827809 PPOXRMLBHCJICS-ZENOOKHLSA-N 259.418 4.891 0 40 CJAB CCSc1ccccc1NC(=O)c1cc(C)ccc1C 55703746 WWEPGLREWRMLBL-UHFFFAOYSA-N 285.412 4.668 0 40 CJAB Clc1cccc(OCc2ccc(Br)cc2)c1 70236556 XIJPULXVSSLRMK-UHFFFAOYSA-N 297.579 4.682 0 40 CJAB CCCC[C@H](CC)C(=O)c1cccc(OC(F)F)c1 575361368 YTUSBPYENYRJTR-NSHDSACASA-N 270.319 4.687 0 40 CJAB Cc1ccc2nc(C)cc(OCC=C(Cl)Cl)c2c1 342384 NTJHTHLIDRRVEU-UHFFFAOYSA-N 282.170 4.549 0 40 CJAB Oc1ccccc1[C@H]1O[C@H]2CCCC[C@H]2C2=CCCC[C@@H]21 519403 OHGDLAIDNZPIJH-LNMJFAINSA-N 284.399 4.749 0 40 CJAB C[C@@H](C(=O)O)c1c(-c2ccccc2)ccc2ccccc12 1599946 HLCIJCXLHQYCPA-CYBMUJFWSA-N 276.335 4.695 0 40 CJAB C[C@H]1CC(C)(C)N=C([C@H](C)CC2CCCCC2)O1 1619072 OWVAIECJLPGTET-OLZOCXBDSA-N 251.414 4.579 0 40 CJAB O=C(c1ccccc1)[C@H]1[C@H]2CC[C@H](C2)[C@H]1c1ccccc1 4543091 KNPCOZLCCIYATA-HCXYKTFWSA-N 276.379 4.699 0 40 CJAB CCCCCCNCc1ccc(OCc2ccccc2)cc1 6427145 CRDOVLDTXVOKIS-UHFFFAOYSA-N 297.442 4.936 0 40 CJAB CC1(C)OC(=O)Nc2ccc(-c3ccc(Cl)cc3)cc21 13491404 ZFFAAIRKIJZJRS-UHFFFAOYSA-N 287.746 4.804 0 40 CJAB CCc1cc(C(=O)Nc2c(C)cc(C)cc2C)sc1C 14426401 XSLDTVFVJMHHIL-UHFFFAOYSA-N 287.428 4.796 0 40 CJAB S=c1nc(Cc2ccc(Cl)cc2)[nH]c2ccccc12 15923890 UIYZWJVIMFVNSO-UHFFFAOYSA-N 286.787 4.537 0 40 CJAB c1ccc(-c2csc(CNCCc3cccs3)c2)cc1 38030716 HIZBAPUVQDACIR-UHFFFAOYSA-N 299.464 4.809 0 40 CJAB Cc1ccc(/C=C/C(=O)N[C@@H](C)c2cc(C)ccc2C)cc1 59351420 WXJDNQDJNXFMJA-FLVLSHQESA-N 293.410 4.502 0 40 CJAB COc1ccc(Cl)cc1C(=O)c1cccc2ccccc12 70941199 DKMGXYIEVITENQ-UHFFFAOYSA-N 296.753 4.733 0 40 CJAB Cc1cc(-n2cccc2)cc2nc(-c3ccccc3F)oc12 226247050 BEORBQOCIRTSCJ-UHFFFAOYSA-N 292.313 4.733 0 40 CJAB O=C(c1ccc(C(F)(F)F)cc1Cl)C1CCCC1 575361538 PWTPQVFXWWYJGQ-UHFFFAOYSA-N 276.685 4.732 0 40 CJAB O=C(Cc1ccc(Cl)cc1)Oc1ccc2ccccc2c1 467146 DJSCLYZMSHVBHJ-UHFFFAOYSA-N 296.753 4.641 0 40 CJAB CCC(=O)c1cc(-c2ccccc2)nc2ccc(OC)cc12 1683228 QQAGJERGORPIIU-UHFFFAOYSA-N 291.350 4.503 0 40 CJAB Cc1cccc(CSc2cnc(C(C)(C)C)nc2C)c1 4280806 MGIUJTHEPPOXFQ-UHFFFAOYSA-N 286.444 4.683 0 40 CJAB CCCCOCCOC(=O)CCCCC[C@H]1C=CCCC1 5552885 COGBNPPQNRXZLA-KRWDZBQOSA-N 296.451 4.653 0 40 CJAB OCCCCCCSCc1ccc(Cl)cc1Cl 6321079 QMDWOASIPGJZNE-UHFFFAOYSA-N 293.259 4.779 0 40 CJAB Cc1c(Cl)cccc1NC(=O)c1ccc(Cl)cc1F 15578967 LOPSOJJAKXQRMQ-UHFFFAOYSA-N 298.144 4.693 0 40 CJAB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)Nc1ccccc1 16608672 HDPFJNHRRLYGLW-BMFZPTHFSA-N 275.392 4.696 0 40 CJAB Clc1ccccc1OCc1cccc(Br)c1 70238180 QGTFHCPPTAJFIA-UHFFFAOYSA-N 297.579 4.682 0 40 CJAB Fc1ccc(SCc2cccc(Cl)c2F)cc1 95733191 FTQXGRKNAHTBIK-UHFFFAOYSA-N 270.731 4.911 0 40 CJAB COc1ccccc1C(=O)c1ccc(-c2ccccc2)cc1 95916047 LKAVUQXQAGNCGV-UHFFFAOYSA-N 288.346 4.593 0 40 CJAB Cc1ccc(-c2cc(O)c3c(c2O)[C@H]2C=C[C@H]3CC2)cc1 107285274 MZZFHRGLAPUKHO-KBPBESRZSA-N 278.351 4.604 0 40 CJAB CCCC[C@H](CC)C(=O)c1cc(F)cc(Cl)c1 223072441 QKWWIJMWZBFTTC-JTQLQIEISA-N 256.748 4.878 0 40 CJAB CC[C@H](NC(=O)c1ccc(C)c(C)c1)c1ccc(C)c(C)c1 224429512 YJNQFINKIPDMMW-IBGZPJMESA-N 295.426 4.801 0 40 CJAB COc1ccc2nc(C)cc(Nc3ccccc3C)c2c1 303349 ADKCJEMQOZYKNC-UHFFFAOYSA-N 278.355 4.604 0 40 CJAB O=C(CSc1ccccc1)Nc1ccc2sccc2c1 4496651 PARHYIRRSLXXAP-UHFFFAOYSA-N 299.420 4.632 0 40 CJAB Cc1ccc(NC(=O)c2ccc(Cl)cc2F)cc1Cl 7945338 CGLYBLFYPFVTKQ-UHFFFAOYSA-N 298.144 4.693 0 40 CJAB CCCCc1nc2ccccc2n1Cc1ccc(F)cc1 12410993 RJSKVJFZWROHFQ-UHFFFAOYSA-N 282.362 4.566 0 40 CJAB c1coc([C@@H]2Nc3c(ccc4ccccc34)[C@@H]3OCC[C@H]23)c1 13712916 MTKYIPYNZIGFMJ-LZQZEXGQSA-N 291.350 4.677 0 40 CJAB CC(C)=C[C@@H]1[C@@H](C(=O)Nc2ccc(Cl)cc2F)C1(C)C 16469957 GEDBEQYXAIMXFV-RISCZKNCSA-N 295.785 4.656 0 40 CJAB CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)Nc1ccccc1 16608669 HDPFJNHRRLYGLW-KBMXLJTQSA-N 275.392 4.696 0 40 CJAB Cc1cc(N)cc2nc(-c3ccc(Cl)c(Cl)c3)oc12 20352356 NZDSZFHJTCLGHS-UHFFFAOYSA-N 293.153 4.692 0 40 CJAB Cc1cc(C(=O)Nc2ccc(Cl)cc2C)c(C)s1 24976873 CXJURYCKDYGHLR-UHFFFAOYSA-N 279.792 4.579 0 40 CJAB Cc1ccc(NC(=O)O[C@H]2C[C@H]3CC[C@]2(C)C3(C)C)cc1 35193779 GEBZTHADTXKFIU-XUWXXGDYSA-N 287.403 4.758 0 40 CJAB CC(C)(C)Sc1ccc(OCc2ccccc2)nc1 72225400 WKCVLHFVDOUXNO-UHFFFAOYSA-N 273.401 4.551 0 40 CJAB CCCOc1ccc2c(c1)c(C(C)=O)c(C)n2CC(C)C 223773129 OXWROIFUVPDUIT-UHFFFAOYSA-N 287.403 4.597 0 40 CJAB FC(F)c1cc(Cl)nc2ccc(Br)cc12 225758695 WVTAXNBJJWEJJC-UHFFFAOYSA-N 292.510 4.588 0 40 CJAB Oc1ccc(-c2csc(C(F)F)c2)cc1Cl 575628827 BEFUCALRFNIWCS-UHFFFAOYSA-N 260.692 4.712 0 40 CJAB CN(C)CC[C@@H]1Sc2ccccc2Oc2ccccc21 347767 UAFVYCBWJBEHFW-INIZCTEOSA-N 285.412 4.577 0 40 CJAB COc1ccccc1CNc1cc(Cl)cc(Cl)c1 575234 JOGJMBFGMDTGHJ-UHFFFAOYSA-N 282.170 4.614 0 40 CJAB in-vitro CCCCCn1c(COc2ccccc2)nc2ccccc21 2087843 GARGJJFERCWHDJ-UHFFFAOYSA-N 294.398 4.806 0 40 CJAB CCCC[C@H](CC)C(=O)Nc1cc(Cl)ccc1C 2750601 XZJCPHVGZNZSFX-LBPRGKRZSA-N 267.800 4.803 0 40 CJAB Fc1cccc(Cl)c1/C=C/c1nc2ccccc2o1 5705069 JRZWWRHFNSBAMY-CMDGGOBGSA-N 273.694 4.791 0 40 CJAB CC(=O)N(c1ccccc1)c1cccc2ccccc12 6820909 RVTNBEVGQKGQGB-UHFFFAOYSA-N 261.324 4.524 0 40 CJAB CC[C@H](NC(=S)Nc1cccc(C)c1)c1ccc(C)cc1 6938729 NQSUBGVRPKKQDA-KRWDZBQOSA-N 298.455 4.741 0 40 CJAB Cc1ccc(-c2ccsc2C(=O)NC2CCCCC2)cc1 7061262 TUYVEDXLPAZGIN-UHFFFAOYSA-N 299.439 4.786 0 40 CJAB Fc1ccc(-c2csc(-c3cccc(F)c3)n2)cc1 7846005 IEAMBSSPYGTLBH-UHFFFAOYSA-N 273.307 4.755 0 40 CJAB Cc1ccc(NCc2ccc(Br)cc2)c(C)c1 8701756 LPAXMJHFUNNZAU-UHFFFAOYSA-N 290.204 4.678 0 40 CJAB Cc1c(Cl)cccc1NC(=O)[C@@H]1CCCc2ccccc21 13019676 FLASTBLCTWCSAG-OAHLLOKOSA-N 299.801 4.707 0 40 CJAB CC[C@@H](C(=O)c1ccc(Cl)s1)c1ccccc1 36943111 SVLUIHXSNVGPIP-LLVKDONJSA-N 264.777 4.778 0 40 CJAB O=C(Cc1ccccc1)c1ccc(Cl)c(C(F)(F)F)c1 149934883 ZXAVYSPGCBGASF-UHFFFAOYSA-N 298.691 4.784 0 40 CJAB Cc1ccc2ccccc2c1[C@@H](O)c1cccc(Cl)c1 160977615 LZGDYXXPZKCELV-SFHVURJKSA-N 282.770 4.883 0 40 CJAB ClC1(Cl)C[C@@H]1c1ccc(OCc2ccccc2)cc1 299754544 JTGHWSYXPFVBIV-OAHLLOKOSA-N 293.193 4.927 0 40 CJAB Cc1cc(C)c2nc(C)cc(Nc3ccc(O)cc3)c2c1 71992 DQKNENUMBQTIOE-UHFFFAOYSA-N 278.355 4.609 0 40 CJAB Cc1cc(C)cc(NC(=O)[C@@H](C)SCc2ccccc2)c1 484532 OUIBEUDBLGGZOT-OAHLLOKOSA-N 299.439 4.564 0 40 CJAB COc1ccc2cc([C@H]3CCC[C@]3(C)CC(=O)O)ccc2c1 1602146 BNQFHRQCUFESMM-IEBWSBKVSA-N 298.382 4.597 0 40 CJAB CC(C)c1ccc([C@H]2OCC(C)(C)[C@H](C(C)C)O2)cc1 1681907 JLPFDSHXIBDIFQ-IRXDYDNUSA-N 276.420 4.906 0 40 CJAB CCC(=O)c1cc2c(cc1C)C(C)(C)CCC2(C)C 1758713 MODAQLBDWNSQMS-UHFFFAOYSA-N 258.405 4.937 0 40 CJAB Cc1ccc(NC(=O)c2cc(Cl)cc(Cl)c2)c(C)c1 3482514 IXPYLUJPOJLSIF-UHFFFAOYSA-N 294.181 4.863 0 40 CJAB Cn1c(SCc2ccc(Cl)cc2)nc2ccccc21 13233637 DFYMYQVIXGVYLH-UHFFFAOYSA-N 288.803 4.519 0 40 CJAB Cc1ccc(NC(=O)C(C)(C)c2ccccc2)c(Cl)c1 14861354 ZHSLWTJVCDVXKL-UHFFFAOYSA-N 287.790 4.565 0 40 CJAB Cc1cccc2[nH]c(S[C@H](C)c3ccccc3)nc12 15831930 KWPCEFKFAHWSAI-GFCCVEGCSA-N 268.385 4.725 0 40 CJAB CCc1ccccc1C(=O)c1ccc(C(C)(C)C)cc1 43210155 USKIMPXCIATZGL-UHFFFAOYSA-N 266.384 4.778 0 40 CJAB Nc1ccc(Cl)c(-c2nc3c(Cl)cccc3s2)c1 45920797 BUFRKWCOXRHVNQ-UHFFFAOYSA-N 295.194 4.852 0 40 CJAB O=C(Nc1ccc(Nc2ccccc2)cc1)c1cccs1 904135 NJVOGLLNTBFKCW-UHFFFAOYSA-N 294.379 4.744 0 40 CJAB CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CO)CCC[C@@]21C 3618268 WSKGRAGZAQRSED-UFYCRDLUSA-N 286.459 4.813 0 40 CJAB Cc1ccc2occ(CC(=O)Nc3c(C)cccc3C)c2c1 6809737 JHCOFYYTROANTL-UHFFFAOYSA-N 293.366 4.539 0 40 CJAB aggregator O=C(CCc1ccc(Cl)cc1)Nc1ccccc1Cl 10404477 RXKKUSQULHLHRO-UHFFFAOYSA-N 294.181 4.565 0 40 CJAB Nc1ccc(Oc2ccc(Cl)cc2Cl)c(F)c1 20474910 ATSXMWISGAYPBK-UHFFFAOYSA-N 272.106 4.507 0 40 CJAB in-vitro C(=C/c1ccccc1)\CN1CCC[C@H]1c1ccsc1 58581699 XAHNDOVCAUKUOA-AUNFYEFLSA-N 269.413 4.598 0 40 CJAB Cc1ccc(SCCC(=O)Nc2c(C)cccc2C)cc1 70674882 IBWSZORNBFYYRN-UHFFFAOYSA-N 299.439 4.733 0 40 CJAB Cc1cc(Br)cc(C)c1C(=O)C1CCCCC1 575362408 KREUKVNZVUDAQR-UHFFFAOYSA-N 295.220 4.829 0 40 CJAB Cc1ccc(-c2csc3[nH]cnc(=S)c23)cc1C 87600 DZVYZONTFBNGNX-UHFFFAOYSA-N 272.398 4.638 0 40 CJAB FC(F)(F)c1cnc(/C=C/c2cccs2)c(Cl)c1 5514105 UQOASZSHIOFVSF-ONEGZZNKSA-N 289.709 4.986 0 40 CJAB COc1cccc(Nc2ccnc3ccc(Cl)cc23)c1 23118818 CGRCEDIBQOUOFG-UHFFFAOYSA-N 284.746 4.640 0 40 CJAB Cc1ccc(C)c(CC(=O)Nc2ccc3ccccc3c2)c1 44902068 UFWWRSALQUTIPY-UHFFFAOYSA-N 289.378 4.638 0 40 CJAB CC(C)c1ccccc1NC(=O)N[C@@H]1CCC[C@H](C)C1 48304267 QBVDYNKTYHGPHW-UONOGXRCSA-N 274.408 4.510 0 40 CJAB CC[C@@H](C(=O)O)C1=C(c2ccccc2)CCc2ccccc21 1599959 CGDYNXMPFQQIFG-MRXNPFEDSA-N 292.378 4.654 0 40 CJAB CCc1ccc(-c2nc3cc(Cl)ccc3o2)cc1 1659649 RWKPNWLNLRHUDF-UHFFFAOYSA-N 257.720 4.711 0 40 CJAB Nc1cccc(Cl)c1Oc1ccc(F)c(Cl)c1 14629259 UOURRDOZYOBKFC-UHFFFAOYSA-N 272.106 4.507 0 40 CJAB Oc1cccc(-c2nc(-c3ccc(Cl)cc3)cs2)c1 20433030 IDXGKSIXQRGTOF-UHFFFAOYSA-N 287.771 4.836 0 40 CJAB O=C(CC1CCCC1)Nc1ccc(Nc2ccccc2)cc1 32720168 IHFAQLFCQHCJFI-UHFFFAOYSA-N 294.398 4.949 0 40 CJAB Cc1ccc(O[C@H](C)c2nc3cc(C)c(C)cc3[nH]2)cc1 82087008 GSFOSCXFIJGYHQ-CQSZACIVSA-N 280.371 4.628 0 40 CJAB COc1cc(Cl)c2[nH]c(-c3ccccc3Cl)nc2c1 216915270 FRERBHPHQQLCRS-UHFFFAOYSA-N 293.153 4.545 0 40 CJAB CC(=O)Nc1c(Cl)cc(-c2ccc(F)cc2)cc1Cl 1714597 UOQYDUADXSMWSH-UHFFFAOYSA-N 298.144 4.758 0 40 CJAB CC(C)(C)c1ccc(C(=O)Nc2ccc(F)c(F)c2)cc1 5379949 LQVSEMYDVHJHEX-UHFFFAOYSA-N 289.325 4.515 0 40 CJAB Cc1ccoc1C(=O)Nc1ccccc1-c1cccs1 12976904 NRZGWOHEMIVMQZ-UHFFFAOYSA-N 283.352 4.569 0 40 CJAB Cc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1Cl 13320091 GHFLWNADLKZKAX-UHFFFAOYSA-N 296.704 4.571 0 40 CJAB Cc1ccc([C@@H](C)NC(=O)/C=C/c2ccc(Cl)cc2)cc1 38753270 QULBWSGBLHPQHS-WEKMIXOTSA-N 299.801 4.539 0 40 CJAB CCCCCCOc1ccc(C(=O)c2ccc(C)nc2)cc1 45029090 KEDGOQFASCMYDW-UHFFFAOYSA-N 297.398 4.580 0 40 CJAB Cc1ccc(NC(=O)Nc2ccc(C)c(C)c2)c(Cl)c1 51354186 MEZUUECNWLGTET-UHFFFAOYSA-N 288.778 4.909 0 40 CJAB O=C(c1ccc(F)c(C(F)(F)F)c1)C1CCCCC1 95731440 BYIPTVIPKUCICM-UHFFFAOYSA-N 274.257 4.608 0 40 CJAB CC(C)CN(Cc1ccccc1Br)CC(C)C 95915305 RGDIZEOPUMQTKO-UHFFFAOYSA-N 298.268 4.563 0 40 CJAB CCC(CC)C(=O)c1cccc(OCc2ccccc2)c1 138009907 SKOIXAXEXZFJQG-UHFFFAOYSA-N 282.383 4.885 0 40 CJAB CC(C)(C)C(=O)c1ccc(C(F)(F)F)cc1C(F)(F)F 575242764 HONMYQLNNPVTIY-UHFFFAOYSA-N 298.226 4.953 0 40 CJAB CCC[C@H](C)C(=O)c1ccccc1OC(F)(F)C(F)F 575361066 PWKUZURSYKRVSK-VIFPVBQESA-N 292.272 4.542 0 40 CJAB Cc1cc(C)cc(CCC(=O)c2cc(F)cc(Cl)c2)c1 2517716 DZRRNIHKJORHGF-UHFFFAOYSA-N 290.765 4.911 0 40 CJAB C[C@@H]1CC[C@](C)(COC(=O)CCc2ccccc2)C1(C)C 3846150 MZMXWWUGYYVPAV-DNVCBOLYSA-N 288.431 4.625 0 40 CJAB biogenic C=Cn1c(C(=O)O)cc(CCCCC)c1-c1ccccc1 5419241 BXHILCSYXSNRAZ-UHFFFAOYSA-N 283.371 4.687 0 40 CJAB C[C@@H](NC(=O)c1ccc(Cl)cc1)c1cc2ccccc2o1 8237499 USLIPUOKZSEZTM-LLVKDONJSA-N 299.757 4.577 0 40 CJAB C[C@]1(Cl)C(=O)C[C@H](c2ccccc2)[C@H]1c1ccccc1 14920728 QRBQQPHYLRNNPH-NXHRZFHOSA-N 284.786 4.524 0 40 CJAB CC(C)=C[C@@H]1[C@H](C(=O)Nc2ccccc2Cl)C1(C)C 27028419 SIFRPBXALWORPV-BXUZGUMPSA-N 277.795 4.517 0 40 CJAB Fc1ccc(SCc2cccc(Cl)c2)cc1 58837562 WSSICEKRWXLAIM-UHFFFAOYSA-N 252.741 4.771 0 40 CJAB CCCCCCC(=O)c1cc(Cl)ccc1OC 95916323 RTKPBDFBUYEZAR-UHFFFAOYSA-N 254.757 4.502 0 40 CJAB Cc1ccc([C@@H](C)NC(=O)c2cc3ccccc3o2)c(C)c1 113958574 ZBGPVLZDYVFYPX-CQSZACIVSA-N 293.366 4.541 0 40 CJAB CCC(CC)C(=O)c1ccc(Cl)cc1C(F)(F)F 575361228 UDIOXDWLGNXOFW-UHFFFAOYSA-N 278.701 4.978 0 40 CJAB Cc1cccc(C(C)C)c1NC(=O)Oc1ccccc1 140394 KLJDCYTVYAOVQJ-UHFFFAOYSA-N 269.344 4.729 0 40 CJAB Cc1cc(C)cc(C(=O)Nc2cc(Cl)cc(Cl)c2)c1 505725 PTEZHBFGYLISCT-UHFFFAOYSA-N 294.181 4.863 0 40 CJAB CC[C@@H](OC/C=C/c1ccccc1)c1ccccc1 1686390 IWGINOMDRITGEP-ZPHJMFTNSA-N 252.357 4.868 0 40 CJAB CCCc1noc(CS[C@@H](C)c2ccccc2Cl)n1 59831112 BJAANIPPKJXSKP-JTQLQIEISA-N 296.823 4.670 0 40 CJAB OC(Cc1ccccn1)(C1CCCCC1)C1CCCCC1 60076226 UJDBDPAWHPQPAO-UHFFFAOYSA-N 287.447 4.516 0 40 CJAB in-vitro Cc1ccc(CN2COc3ccc(C(C)(C)C)cc3C2)cc1 68677057 DRGMFBZAPFOOGY-UHFFFAOYSA-N 295.426 4.645 0 40 CJAB c1ccc(Cc2nc3c(ccc4ccccc43)o2)cc1 73638798 IMLHFKFJVBGISC-UHFFFAOYSA-N 259.308 4.572 0 40 CJAB CCCC[C@H](CC)C(=O)c1ccc(Cl)c(OC)c1 167936652 CSIUGHBORBWKLL-NSHDSACASA-N 268.784 4.748 0 40 CJAB CC[C@H](c1ccc(O)cc1)[C@H](CC)c1ccc(O)c(F)c1 1608978 ILINIAJBGBCWBF-HZPDHXFCSA-N 288.362 4.924 0 40 CJAB Cc1ccc(Nc2cc(C)c3cc(C)ccc3n2)cc1 3156182 QHCRCLVJDSLVDF-UHFFFAOYSA-N 262.356 4.904 0 40 CJAB Cc1ccc(Sc2ccc3ccccc3n2)cc1 13208358 HKRAWRKWFABXNG-UHFFFAOYSA-N 251.354 4.694 0 40 CJAB CCN(C(=S)Nc1cc(C)cc(C)c1)c1ccccc1 16211821 NXSLBOXZXBCCRR-UHFFFAOYSA-N 284.428 4.527 0 40 CJAB Clc1ccnc2c(Oc3ccccc3)cccc12 35731057 KNXQGNDQQKJXJW-UHFFFAOYSA-N 255.704 4.681 0 40 CJAB CCOc1ccc(-c2cn3c(n2)sc2ccccc23)cc1 40964175 LMISHWOWXIWKBB-UHFFFAOYSA-N 294.379 4.615 0 40 CJAB CC(C)N1CCCC[C@@H]1c1ccc(SC(C)(C)C)nc1 72217381 SVLBRLGQWJMKBF-OAHLLOKOSA-N 292.492 4.908 0 40 CJAB c1ccc(C23[C@H]4CC[C@@H]2[C@H]2CC[C@H]4C23c2ccccc2)cc1 104928544 KTOWSWYNZBSDNI-UVCHBXNRSA-N 286.418 4.942 0 40 CJAB Cc1cccc(-c2nc3ccc(-n4cccc4)cc3o2)c1 216739541 AVAJQLYBFIOOMA-UHFFFAOYSA-N 274.323 4.594 0 40 CJAB Cc1cc(C)c(SC(=O)c2cccs2)c(C)c1 339300 PLBZHUZDKIXECP-UHFFFAOYSA-N 262.399 4.606 0 40 CJAB CC1(C)CCCC2=C1CC(C)(C)[C@H](C[C@@]1(C)NCCO1)C2 517729 ZKODVQKHCBTANH-KXBFYZLASA-N 291.479 4.655 0 40 CJAB biogenic CCc1cccc(CC)c1NC(=O)c1cc(C)ccc1C 6619951 WPFDWKRBSDMLNH-UHFFFAOYSA-N 281.399 4.681 0 40 CJAB COc1ccc(Cl)cc1CNC1CCCCCCC1 7524160 NOPFKPQRRSFGRC-UHFFFAOYSA-N 281.827 4.551 0 40 CJAB CCCCCC[C@H](C)Oc1ccc(N)cc1Cl 8730330 MDDMHWRZRKQTKH-NSHDSACASA-N 255.789 4.660 0 40 CJAB c1ccc(C(SC2=NCCS2)c2ccccc2)cc1 16477826 QVGZIDRBNXLUKO-UHFFFAOYSA-N 285.437 4.612 0 40 CJAB C[C@H](CC(=O)c1ccc(F)c(F)c1)CC(C)(C)C 36941537 APTDDOSNINLROO-SNVBAGLBSA-N 254.320 4.610 0 40 CJAB c1cc(NC2CCCCCCC2)cc(-c2ccn[nH]2)c1 37137235 UANYJHAJSZCBOD-UHFFFAOYSA-N 269.392 4.602 0 40 CJAB Cc1cc(C)c2oc(C34CC5CC(CC(C5)C3)C4)nc2c1 226302297 ZOZYUNVKWWRKSU-UHFFFAOYSA-N 281.399 4.912 0 40 CJAB C[C@]12CC=CC[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H](O)CC[C@H]12 263596015 FEOWWOCANLUVIT-WJSCBVJRSA-N 274.448 4.556 0 40 CJAB Cc1ccc(C(=O)CCC(=O)c2cccs2)cc1Cl 409050856 BHPPYDKXKMMICY-UHFFFAOYSA-N 292.787 4.556 0 40 CJAB Cc1cc(C)cc(C(=O)Nc2ccc3ccccc3c2)c1 385065 DSLVQCZPMQISOZ-UHFFFAOYSA-N 275.351 4.709 0 40 CJAB Cc1cc2c(cc1C)CN(c1cccc(Cl)c1C)C2 559644 NBUCVRAYARRVOO-UHFFFAOYSA-N 271.791 4.785 0 40 CJAB O=C(Nc1ccccc1)OCc1ccc2ccccc2c1 1694631 OOUWFMKXMGIBRS-UHFFFAOYSA-N 277.323 4.589 0 40 CJAB CSc1ccccc1NC(=O)c1ccc2ccccc2c1 3428266 ICHSMSMASCQIDV-UHFFFAOYSA-N 293.391 4.814 0 40 CJAB CCCc1ccc(/C=C/c2ccc(OCC)cc2)nc1 4663706 JJGUJWZUFHJCGC-UXBLZVDNSA-N 267.372 4.603 0 40 CJAB C1=C[C@H]2C=Cc3nc(-c4ccco4)c4c(c3[C@@H]2C=C1)CCC4 5014849 KQXXVPMBGOZKGW-UONOGXRCSA-N 287.362 4.683 0 40 CJAB COc1ccc2sc(Nc3ccccc3Cl)nc2c1 5122852 RYZRBUFYFFPTSU-UHFFFAOYSA-N 290.775 4.702 0 40 CJAB Cc1nc(-c2ccccc2)sc1-c1ccccc1 7843742 IWVPSEZSKOEHNV-UHFFFAOYSA-N 251.354 4.786 0 40 CJAB Brc1cccc(OC2CCCCCC2)c1 149497999 CNNWFTTTXTZYMG-UHFFFAOYSA-N 269.182 4.551 0 40 CJAB COc1cccc(Cc2nc3cc(C(C)(C)C)ccc3o2)c1 199797749 PKXWMUMHBQMWGA-UHFFFAOYSA-N 295.382 4.725 0 40 CJAB c1ccc(OCC2c3ccccc3Nc3ccccc32)cc1 1563074 DOSPQXPGPRTHRX-UHFFFAOYSA-N 287.362 4.955 0 40 CJAB CC(=O)c1cc(F)ccc1OCc1cccc2ccccc12 2662736 ZRCJZYHPRHMORC-UHFFFAOYSA-N 294.325 4.761 0 40 CJAB Cc1ccc(OC/C=C\c2ccc(Cl)cc2)cc1 4900525 OFHCFFRRWOSNLT-IHWYPQMZSA-N 258.748 4.741 0 40 CJAB Cc1c(Cl)cccc1NC(=S)N[C@@H]1CCCC[C@@H]1C 7527236 ZYCRBWZIROOJBB-GXFFZTMASA-N 296.867 4.514 0 40 CJAB C[C@]12CCC=C1[C@@H]1CC[C@@H]3C[C@H](O)CC[C@@]3(C)[C@@H]1CC2 13400702 USFFKSLFSYXDCE-BENAYJGTSA-N 274.448 4.700 0 40 CJAB CC(C)c1ccc(NC(=S)N2CCc3ccccc32)cc1 13838795 ZJAYKBAEASQEDX-UHFFFAOYSA-N 296.439 4.570 0 40 CJAB C[C@@H]1CCC[C@@H](NC(=O)c2ccc(-c3ccccc3)o2)[C@@H]1C 13941878 PEVCRSCXYSGEJZ-IIAWOOMASA-N 297.398 4.501 0 40 CJAB CCc1c(SC)nn(-c2ccccc2)c1-c1ccccc1 26897018 XRQXJTVBOCOZKE-UHFFFAOYSA-N 294.423 4.824 0 40 CJAB CCn1c2ccccc2c2cc(NC(=O)C(C)(C)C)ccc21 33977126 NQCAWWLKVMBESF-UHFFFAOYSA-N 294.398 4.799 0 40 CJAB Cc1ccc(C)c(NC(=S)Nc2cccc(F)c2C)c1 71325974 XITNMMRFEXXEMG-UHFFFAOYSA-N 288.391 4.560 0 40 CJAB C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@@H]3CC[C@]21C 263601509 LFCXTTKVDPTRKF-UIWVKPTASA-N 274.448 4.700 0 40 CJAB C=C1Nc2ccccc2Nc2cc(Br)ccc21 1537960954 CHMFAQWYNMMTTP-UHFFFAOYSA-N 287.160 4.589 0 40 CJAB Cc1cc(C)c(-n2cc[n+](C3CCCCCCC3)c2)c(C)c1 1988188012 IVSDJGXNQODRQM-UHFFFAOYSA-N 297.466 4.975 0 40 CJAB C/C(=C\c1ccccc1)[C@@H](C)OC(=O)Nc1ccccc1 343722 KRJHZOAKQJDFOU-SZGUKTLCSA-N 281.355 4.727 0 40 CJAB O=C(Oc1ccc2oc3c(c2c1)CCCC3)c1ccccc1 536330 DKRWRUJTJASLMH-UHFFFAOYSA-N 292.334 4.531 0 40 CJAB CCCCOc1ccc(OCCCC)c(Cl)c1 2545271 YXZPUUPBQVIBTL-UHFFFAOYSA-N 256.773 4.698 0 40 CJAB Clc1ccc(Cl)c2sc(N3CCCCC3)nc12 4137883 VJLDXODPUVDABU-UHFFFAOYSA-N 287.215 4.593 0 40 CJAB C[C@]12CC[C@H]3[C@@H](CC=C4CCCC[C@@]43C)[C@@H]1CCC2=O 6067588 AFGDPPHTYUQKOF-QAGGRKNESA-N 272.432 4.908 0 40 CJAB CC(C)(C)c1ccc(CCC(=O)Nc2ccccc2F)cc1 8071539 JHPSADRRBAVDLE-UHFFFAOYSA-N 299.389 4.695 0 40 CJAB CC[C@@H](C)c1ccccc1NC(=O)Nc1ccccc1 16611276 XFEJJXADHQMRAW-CYBMUJFWSA-N 268.360 4.844 0 40 CJAB Cc1ccc([C@H](NCc2ccc([C@@H]3C[C@H]3C)o2)C2CCC2)o1 541747729 ZRQXHUSCMVSDGV-SMNXXWJPSA-N 299.414 4.935 0 40 CJAB O=C(c1ccccc1-c1ccccc1)C1CCCC1 575357824 UJVVPEQDVQAFHX-UHFFFAOYSA-N 250.341 4.727 0 40 CJAB CCC1(CC)O[C@@H](c2ccc(C)o2)Nc2ccccc21 210889 LQAYRIPJLUKYGH-INIZCTEOSA-N 271.360 4.744 0 40 CJAB Cc1ccc2[nH]c(SCc3ccccc3Cl)nc2c1 254538 YOLFMMYVRKEHJW-UHFFFAOYSA-N 288.803 4.817 0 40 CJAB Cc1ccc2[nH]c3c(c2c1)CCC[C@]3(C)NC1CCCCC1 4822818 BUQQQAKIMTZBMC-FQEVSTJZSA-N 296.458 4.950 0 40 CJAB C[C@H]1CCC(=C(c2ccccc2)c2ccccc2)[C@H](C)N1C 5046313 TXNWJQLSHVQKNF-IRXDYDNUSA-N 291.438 4.991 0 40 CJAB COc1ccn(-c2ccc(Cl)c(Cl)c2)c1SC 5393979 MAHHKDOUSWEYNF-UHFFFAOYSA-N 288.199 4.515 0 40 CJAB O=C(Nc1ccc2c(c1)-c1ccccc1C2)c1ccccc1 7596181 ZYYYHAYRBYOGBC-UHFFFAOYSA-N 285.346 4.510 0 40 CJAB Cc1ccccc1NC(=O)CCc1ccc(C(C)(C)C)cc1 7914816 AGDCOJZBLBHYTJ-UHFFFAOYSA-N 295.426 4.864 0 40 CJAB Cc1cc(C)c(NC(=O)c2ccc3c(c2)CCCC3)c(C)c1 8060441 OBPSSEBIQBLWFD-UHFFFAOYSA-N 293.410 4.743 0 40 CJAB FC(F)(F)c1ccc(SC/C=C/c2ccccc2)nc1 12959417 MZMHJSDIPUUWML-QPJJXVBHSA-N 295.329 4.906 0 40 CJAB CC(C)c1cccc(NC(=O)c2cccc3ncccc23)c1 14347689 GVBRNPRYYWKKAD-UHFFFAOYSA-N 290.366 4.611 0 40 CJAB CCc1cccc(C)c1NC(=O)[C@H]1CCCc2ccccc21 24864997 MDFBNHAGJLPOMQ-SFHVURJKSA-N 293.410 4.616 0 40 CJAB CCCOc1cccc(-c2nc(-c3ccc(C)cc3)no2)c1 35672124 BLEYRFGHAWBYII-UHFFFAOYSA-N 294.354 4.501 0 40 CJAB Clc1ccc(CN2CCC[C@H]2c2ccsc2)s1 48273316 DDVXBUDZEAOLMQ-LBPRGKRZSA-N 283.849 4.800 0 40 CJAB C[C@@H](CC(=O)c1cccc(Cl)c1)CC(C)(C)C 164334154 FSQQLRMOPVALAP-NSHDSACASA-N 252.785 4.985 0 40 CJAB O=C(CCC1CCCC1)c1cccc(OC(F)(F)F)c1 165470191 VXMPDZYAXCGXLX-UHFFFAOYSA-N 286.293 4.738 0 40 CJAB O=Cc1ccc(-c2ccc(-c3cccs3)o2)s1 332275 NWKARVWAOBILCX-UHFFFAOYSA-N 260.339 4.549 0 40 CJAB C(=C1/NC(c2ccccc2)=Nc2ccccc21)\c1ccccc1 1624035 YQOJVBWQOMLWKV-HMMYKYKNSA-N 296.373 4.866 0 40 CJAB Cc1cccc(O[C@H](C)C(=O)Nc2ccc(C(C)C)cc2)c1 6372409 XTZXZPYWKWCWJQ-OAHLLOKOSA-N 297.398 4.524 0 40 CJAB c1coc(-c2c3c(nc4c2oc2ccccc24)CCS3)c1 15454048 XAZOIXNOHKBQFQ-UHFFFAOYSA-N 293.347 4.889 0 40 CJAB CCCCCC[C@@H](C)OC(=O)/C=C\c1ccccc1 16892111 BAFXDTKXIVTRPP-SEWDUPMJSA-N 260.377 4.602 0 40 CJAB CCCC[C@@H](CC)C(=O)c1ccc(Br)s1 71126387 FJDVUOUHITXYFW-SECBINFHSA-N 289.238 4.910 0 40 CJAB CCCCN1CCCC[C@H]1c1cccnc1SCC 72217206 MQZDPJCWFUQMDU-HNNXBMFYSA-N 278.465 4.521 0 40 CJAB Cc1ccc(C)c(-c2nc3cc(C)c(C)cc3o2)c1 73639629 RXMHQSUQZTWFGZ-UHFFFAOYSA-N 251.329 4.728 0 40 CJAB Cc1csc(-c2csc(NCc3ccccc3)n2)c1 96124462 MZBARJOFDRIOCW-UHFFFAOYSA-N 286.425 4.792 0 40 CJAB CCCCOc1ccc(Nc2ncnc3ccccc23)cc1 1773070 SSKIMMCUCZAFTO-UHFFFAOYSA-N 293.370 4.552 0 40 CJAB C[C@H]1CCCC[C@H]1NC(=O)c1ccc(-c2ccccc2)cc1 2635836 ZYZDBKMCXRNWRO-HNAYVOBHSA-N 293.410 4.662 0 40 CJAB CCc1cc(C(=O)Nc2ccc(SC)cc2)sc1C 9885326 CRHZHIXUOPWFME-UHFFFAOYSA-N 291.441 4.593 0 40 CJAB FC(F)(Cl)Oc1ccc(-c2ccccc2)cc1 16159194 DAQHSAGYYKBGAM-UHFFFAOYSA-N 254.663 4.522 0 40 CJAB CC(C)c1nc(Cl)cc(-c2ccc(Cl)cc2)n1 78401127 DZSDUKFRQFSBFV-UHFFFAOYSA-N 267.159 4.574 0 40 CJAB CSc1ccccc1NC(=O)c1ccc(C)cc1Cl 191143673 HOYPQMUAXSLXOA-UHFFFAOYSA-N 291.803 4.623 0 40 CJAB CCC[C@@H](C)C(=O)c1ccc(C(F)(F)F)c(Cl)c1 575360883 QQYSYVNALWAVGA-MRVPVSSYSA-N 278.701 4.978 0 40 CJAB Cc1ccc(OC(=O)c2cccc3ccccc23)c(C)c1 362383 JWYMAGPFSRERLG-UHFFFAOYSA-N 276.335 4.676 0 40 CJAB CC1=CCCC(C)(C)[C@H]1C(=O)C[C@H](C)Nc1ccccc1 509329 TUBIQJHHBVOTFD-MAUKXSAKSA-N 285.431 4.829 0 40 CJAB C[C@H](Sc1nc2ccccc2s1)C(=O)c1ccccc1 3503876 JBLQTRQHLWUGQA-NSHDSACASA-N 299.420 4.660 0 40 CJAB CCN(CC)Cc1cn(Cc2ccccc2)c2ccccc12 4179285 MZCXMABGTZIJMZ-UHFFFAOYSA-N 292.426 4.531 0 40 CJAB CC[C@@H](C)c1ccccc1NC(=O)c1ccc(F)cc1F 5509967 HKQNQAOKLMIQNP-LLVKDONJSA-N 289.325 4.731 0 40 CJAB C[C@@]12CCC[C@H]1[C@@H]1CC=C3C[C@@H](O)CC[C@]3(C)[C@H]1CC2 6032279 LYFPAZBMEUSVNA-DYKIIFRCSA-N 274.448 4.700 0 40 CJAB biogenic,in-vitro Cc1ccn2cc(-c3ccc(C(C)(C)C)cc3)nc2c1 12546566 KIKDGSRZMXUHQP-UHFFFAOYSA-N 264.372 4.607 0 40 CJAB Cc1ccc2nc(-c3ccc(C(C)(C)C)cc3)[nH]c2c1 41005881 IDQWJQCGHIHJSL-UHFFFAOYSA-N 264.372 4.836 0 40 CJAB Cc1cccc(C)c1NC(=O)Cc1cccc2ccccc12 1006407 AOEVLQASDYXCSK-UHFFFAOYSA-N 289.378 4.638 0 40 CJAB CCCCC1(CC)COC(CC)(c2ccccc2)OC1 1652176 PXLSVHSAAHYMHH-UHFFFAOYSA-N 276.420 4.883 0 40 CJAB CCc1ccccc1NC(=O)Sc1ccccc1C 1741923 SSGHQLYGINDLFH-UHFFFAOYSA-N 271.385 4.882 0 40 CJAB CCCCC[C@H]1C[C@H](Cc2c(C)[nH]c3ccccc23)C(=O)O1 2105814 YHITZUVJCAGACW-CABCVRRESA-N 299.414 4.531 0 40 CJAB biogenic O=C(O)CCCCCCCCCC(=O)c1cccs1 2295865 OICVGBWQVSUMAO-UHFFFAOYSA-N 282.405 4.526 0 40 CJAB C[C@H](NC(=O)c1ccc(Cl)cc1)c1cc2ccccc2o1 8237497 USLIPUOKZSEZTM-NSHDSACASA-N 299.757 4.577 0 40 CJAB Cc1ccc(SCC(=O)Nc2ccccc2C(C)C)cc1 11400454 KCSSWNWMXQUGRG-UHFFFAOYSA-N 299.439 4.849 0 40 CJAB Cc1nc2cc(NC(=O)c3ccc(C(C)C)cc3)ccc2o1 12728902 VOVMZSLPHDPWRR-UHFFFAOYSA-N 294.354 4.512 0 40 CJAB Cc1ccc(C)c(Oc2ccc(N)cc2C(F)(F)F)c1 14630220 WOFWIECFSAUQQJ-UHFFFAOYSA-N 281.277 4.697 0 40 CJAB C[C@H](N[C@H](C)c1ccccc1Cl)c1ccc(F)cc1 22150666 VGYSFKNYFNJISQ-NWDGAFQWSA-N 277.770 4.891 0 40 CJAB Cc1cccc(C(=O)c2c(C)ccc3ccccc23)c1 39243910 DDESKHAMGRUNTF-UHFFFAOYSA-N 260.336 4.688 0 40 CJAB Cc1ccc(C)c([C@@H](O)c2ccc(Cl)cc2Cl)c1 42352125 ZCILAUGTQNQBBV-HNNXBMFYSA-N 281.182 4.692 0 40 CJAB CCCCNc1ncccc1[C@@H]1CCCCN1CCCC 72213622 HJEBRIRPUSONGU-KRWDZBQOSA-N 289.467 4.621 0 40 CJAB CCCCN1CCCC[C@@H]1c1cccnc1SC(C)C 72217565 IEKOZUHRLFBVHH-MRXNPFEDSA-N 292.492 4.909 0 40 CJAB O=C(CCC1CCCC1)c1cc(F)ccc1Cl 97889263 GNYMCMXELBVDQR-UHFFFAOYSA-N 254.732 4.632 0 40 CJAB COc1ccc(Cl)cc1C(=O)C[C@H](C)CC(C)(C)C 228466194 FUNFBBHWMRPZMA-NSHDSACASA-N 282.811 4.994 0 40 CJAB CCOC(=O)c1cccc(C(=O)C[C@H](C)CC(C)(C)C)c1 575362406 YTFZWHYWWGQIOK-ZDUSSCGKSA-N 290.403 4.508 0 40 CJAB Clc1ccc(Cn2ccc3ccccc32)c(Cl)c1 581196 UXCKGWIZRPCYIC-UHFFFAOYSA-N 276.166 4.996 0 40 CJAB CC(C)=C[C@H]1[C@H](C(=O)Oc2ccccc2C(C)C)C1(C)C 1676859 ZLSWBDLJHFJFHB-DOTOQJQBSA-N 286.415 4.954 0 40 CJAB in-vitro CCCCc1ccc(NC(=O)Cc2ccc(C)c(C)c2)cc1 10009818 BYEDNAYHZOHURY-UHFFFAOYSA-N 295.426 4.827 0 40 CJAB C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)c1cccs1 12782067 BEFNIYDFJDGOMA-LBPRGKRZSA-N 287.428 4.537 0 40 CJAB CCOC(=O)CC1CCCCCCCCCCC1 19721635 NGLBCBLCJUKLDK-UHFFFAOYSA-N 254.414 4.861 0 40 CJAB CCCOc1cccc(CNc2ccc(C)c(C)c2)c1 32117809 XNIPNWHKWVHCRL-UHFFFAOYSA-N 269.388 4.704 0 40 CJAB ClC1(Cl)C[C@H]1c1ccc(OCc2ccccc2)cc1 299754543 JTGHWSYXPFVBIV-HNNXBMFYSA-N 293.193 4.927 0 40 CJAB O=C(CCc1ccccc1)c1cc(Cl)cc(F)c1Cl 575360407 FVZOHXFXIKCCJE-UHFFFAOYSA-N 297.156 4.948 0 40 CJAB O=C(c1ccc(F)c(Cl)c1)c1ccc(F)c(Cl)c1 110037 PYPJUFABTKXPBV-UHFFFAOYSA-N 287.092 4.503 0 40 CJAB Fc1ccc(NC(=S)C23CC4CC(CC(C4)C2)C3)cc1 4689925 DQZNTZYXGAWSIB-UHFFFAOYSA-N 289.419 4.781 0 40 CJAB COc1ccc2sc(Nc3cc(C)cc(C)c3)nc2c1 5087677 XHEPDJGHMVFMTG-UHFFFAOYSA-N 284.384 4.665 0 40 CJAB CCc1ccc([C@H](C)NC(=S)Nc2ccc(C)cc2)cc1 6943420 CUOITDUETQRSHV-AWEZNQCLSA-N 298.455 4.605 0 40 CJAB CC(=O)c1cn(Cc2ccccc2)c2ccc(Cl)cc12 35994740 BRUUXSRNBKZCIG-UHFFFAOYSA-N 283.758 4.546 0 40 CJAB CC[C@H](NCc1ccc(C)s1)c1cccc(Cl)c1 36921222 RMESWUVZGIPAGJ-HNNXBMFYSA-N 279.836 4.951 0 40 CJAB O=C(c1c[nH]c2cc(Cl)ccc12)C1CCCCC1 37367967 PSDKBUFMWQAXGI-UHFFFAOYSA-N 261.752 4.584 0 40 CJAB Fc1ccc2nc(-c3ccc(Cl)cc3)sc2c1 45920102 QLKKELSWNXEBSH-UHFFFAOYSA-N 263.724 4.756 0 40 CJAB CC(C)CC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 575242884 MGKSQXLPTYBTMD-UHFFFAOYSA-N 298.226 4.953 0 40 CJAB CC(C)=CCC[C@]1(C)OCC(C)(C)[C@@H](C(C)C)O1 1677973 VFXVWOVFTSEQQQ-GDBMZVCRSA-N 254.414 4.547 0 40 CJAB CCCCCn1c(-c2cccs2)nc2ccccc21 2304328 AWXVYJKLOMNTJA-UHFFFAOYSA-N 270.401 4.955 0 40 CJAB CCOP(=O)(OCC)[C@H]1C[C@@H](C(C)C)CC[C@@H]1C 5081047 REXGYHOBBJKDRC-IHRRRGAJSA-N 276.357 4.713 0 40 CJAB Cc1ccc(Cl)c(NC(=O)c2cccc(F)c2)c1Cl 6922738 BGROZKNDWCFDLM-UHFFFAOYSA-N 298.144 4.693 0 40 CJAB Cc1ccc(-c2ccc(Oc3ccc(C=O)o3)cc2)cc1 72228402 NWTAACIMFJJEGO-UHFFFAOYSA-N 278.307 4.860 0 40 CJAB CCOc1ccc2cc(Br)ccc2c1Cl 90413864 WBFYAUXYIAATNF-UHFFFAOYSA-N 285.568 4.654 0 40 CJAB Cc1cccc(C)c1C(=O)c1cc(Cl)cc(Cl)c1 408604563 VJHHOWYBNPICNF-UHFFFAOYSA-N 279.166 4.841 0 40 CJAB Cc1ccccc1-c1nnc(-c2cccc3ccccc23)o1 1580793 RPSRVLBLGUAYKL-UHFFFAOYSA-N 286.334 4.865 0 40 CJAB CCC[C@@H]1CC[C@]2(C)c3[nH]c4ccccc4c3CCCN2C1 4028666 OWJXGLSBEBNLMI-FOIQADDNSA-N 296.458 4.841 0 40 CJAB biogenic c1ccc2c(c1)-c1ccccc1C2Cn1cnc2ccccc21 5015264 QRLQSDFIOJWNHQ-UHFFFAOYSA-N 296.373 4.849 0 40 CJAB CC(C)c1ccc(CCC(=O)NC2CCCCCC2)cc1 10327876 MRWYXMRENSPCOM-UHFFFAOYSA-N 287.447 4.582 0 40 CJAB Clc1cccc(-c2nc3cc(Cl)ccc3o2)c1 16399081 XXNGKMYERAUJIN-UHFFFAOYSA-N 264.111 4.802 0 40 CJAB CSc1ccc(C(=O)CCc2cccc(C)c2)cc1 43211945 WBXSSACDAXIWAR-UHFFFAOYSA-N 270.397 4.532 0 40 CJAB CC[C@@H](C)N1c2cc(C)c(C=O)cc2[C@@H](C)CC1(C)C 223183751 YOMHZWQMXBWMSH-UONOGXRCSA-N 273.420 4.698 0 40 CJAB COc1c(F)cc(F)cc1C(=O)C[C@H](C)CC(C)(C)C 575358176 MNXFVTWIAMMUAU-JTQLQIEISA-N 284.346 4.619 0 40 CJAB CC(C)(C)c1[nH]c2c(F)cc(F)cc2c1C(F)F 575629263 NWVMGOSBSVAPNH-UHFFFAOYSA-N 259.246 4.681 0 40 CJAB CC(C)C1=[N+]([O-])C2(CCCCC2)C[C@@H](C)c2ccccc21 519597 OEAXKBQSNIXDKE-OAHLLOKOSA-N 285.431 4.852 0 40 CJAB biogenic Cc1[nH]c2ccccc2c1[C@@H](C)C[C@@H](O)c1ccccc1 1722229 KERUOBDXFXLPLL-SCLBCKFNSA-N 279.383 4.704 0 40 CJAB CCCCCNC(=O)/C(=C/c1ccccc1)c1ccccc1 6264163 HSXIMYQGSXOLEP-KNTRCKAVSA-N 293.410 4.534 0 40 CJAB COc1cc(C)c2c(c1)C=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@H]12 6425049 ODMMIYCXIKSEIR-YZLZLFLDSA-N 296.410 4.509 0 40 CJAB O=C(c1ccc(-c2ccccc2)cc1)c1ccc(F)cc1F 95916030 DCFVXNBNKPAIFX-UHFFFAOYSA-N 294.300 4.863 0 40 CJAB Oc1ccc2ccccc2c1-c1nc2ccccc2s1 1681802 VMCVUGJRJCPOFK-UHFFFAOYSA-N 277.348 4.822 0 40 CJAB C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](F)CC[C@@]43C)[C@@H]1CC[C@@H]2O 4744000 KJOGOLSOEXXZDR-LOVVWNRFSA-N 292.438 4.648 0 40 CJAB biogenic,in-vitro S=C(Nc1ccc(Cl)cc1)Nc1cccc(Cl)c1 6471400 GRYROFYHQBVWKJ-UHFFFAOYSA-N 297.210 4.802 0 40 CJAB CCCc1c(C)[nH]c2c(Cl)cccc2c1=S 6493342 XDPFOMAOHHDQQM-UHFFFAOYSA-N 251.782 4.812 0 40 CJAB Clc1ccc(Cl)c(OCc2nc3ccccc3o2)c1 8186922 PIGKLHVUDNCKJC-UHFFFAOYSA-N 294.137 4.714 0 40 CJAB N[C@@H](CCc1ccccc1)c1ccc(Cl)c(Cl)c1 16771587 AAMHAESODPYXOM-HNNXBMFYSA-N 280.198 4.626 0 40 CJAB in-vitro Cc1ccc(-c2ccc(C(=O)Nc3ccccc3)o2)cc1C 33750679 AFKPRPWWTABQDZ-UHFFFAOYSA-N 291.350 4.816 0 40 CJAB CC[C@H](C)C(=O)c1ccc(Oc2ccccc2)cc1 37354509 DZZOJWYDSAKRTB-ZDUSSCGKSA-N 254.329 4.708 0 40 CJAB CC(=O)Nc1ccc2nc(-c3ccc(C(C)C)cc3)oc2c1 98086866 CICPDQWJPUMCAV-UHFFFAOYSA-N 294.354 4.577 0 40 CJAB CC(C)(C)c1ccc(C(C)(C)C)c2c1[C@H]1C=C[C@H]2O1 101416380 ZGGXGLDDVUGMCK-ZIAGYGMSSA-N 256.389 4.964 0 40 CJAB ClC1=C(Cl)[C@@]2(Cl)C[C@@]1(Cl)[C@@H]1CCCC[C@H]12 104327074 BYVGKINFXDLVRK-JJHYMCDRSA-N 286.029 4.855 0 40 CJAB C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)CCC(=O)[C@@H]12 118933057 GFIHCUMZMSPMBT-BQIOYJHESA-N 274.448 4.988 0 40 CJAB CCc1ccc([C@@H](O)c2ccc3c4c(cccc24)CC3)cc1 226295528 XKTPTBHIKJMFFA-OAQYLSRUSA-N 288.390 4.583 0 40 CJAB Clc1ccc2c(c1)Nc1c(Cl)cccc1N=C2 1569984097 RJJNXJMERFXNSN-UHFFFAOYSA-N 263.127 4.801 0 40 CJAB Cc1cccn2c(NC3CCCCC3)c(C(C)C)nc12 904159 CFZCWWIBOAZEPA-UHFFFAOYSA-N 271.408 4.511 0 40 CJAB Cc1ccc(/C=C/c2nnc(-c3cccc(C)c3)o2)cc1 4657190 ZVNPQHHQIVQYPI-ZHACJKMWSA-N 276.339 4.524 0 40 CJAB CCc1cccc(C)c1NC(=O)N(C)CC1CCCCC1 43156335 PRTDWEDSYXGOBM-UHFFFAOYSA-N 288.435 4.601 0 40 CJAB Cc1ccc2c(c1C)CC[C@@H]1[C@@H]2CC[C@@H]2C[C@H](O)CC[C@]21C 245239994 NTZXWJQGLARESK-HVXMAHFMSA-N 298.470 4.911 0 40 CJAB CCC[C@@H]1CCC[C@]2(C)c3[nH]c4ccccc4c3CCCN12 1280633 BOPNQONSTRJQNC-FOIQADDNSA-N 296.458 4.984 0 40 CJAB Cc1ccccc1C1=C(CC(=O)O)c2ccccc2C[C@@H]1C 1599960 KYYGXRDTRFSLBL-AWEZNQCLSA-N 292.378 4.573 0 40 CJAB Cc1cc2ccccc2c(C(=O)c2ccccc2)c1C 1669810 RFNOGNKLBAMZCW-UHFFFAOYSA-N 260.336 4.688 0 40 CJAB CCc1ccc2c(c1)[C@H]1OCC[C@H]1[C@@H](c1cccs1)N2 4516854 QYWZUJQAUNKMIP-ZLIFDBKOSA-N 285.412 4.555 0 40 CJAB CC(C)C[C@H](C)[C@@H]1CC[C@H](C)[C@H]1CC[C@@H](C)OC=O 4783312 ZQMZQVXLLNFHIE-SIRPWMCASA-N 268.441 4.673 0 40 CJAB CCCCCCNCc1c(Cl)cccc1Cl 7260944 RLMUNPLWMDTESK-UHFFFAOYSA-N 260.208 4.663 0 40 CJAB Cc1ccc(NC(=O)CCc2ccc(Cl)cc2)c(C)c1 10404133 SLNRKKRIOSJWFL-UHFFFAOYSA-N 287.790 4.528 0 40 CJAB S=C(c1ccc(Oc2ccccc2)cc1)N1CCCCC1 26893949 VUDFAQOLOACWAV-UHFFFAOYSA-N 297.423 4.640 0 40 CJAB CC(C)c1cccc(C(C)C)c1-n1cc[nH]c1=S 32936459 VFFNHZCNPYMILJ-UHFFFAOYSA-N 260.406 4.782 0 40 CJAB Cc1cc(F)ccc1C(=O)Nc1ccc(Cl)c(Cl)c1 33880382 CYIHVCVZAPZSJG-UHFFFAOYSA-N 298.144 4.693 0 40 CJAB Cc1cc(Cl)ccc1C(=O)c1ccccc1Cl 95916434 OSFYMLUDJXHKFQ-UHFFFAOYSA-N 265.139 4.533 0 40 CJAB CC1(C)[C@@H]2C[C@@H]1CC=C2CCOCc1ccccc1 100242673 VZTCOMJNYWLOOB-DLBZAZTESA-N 256.389 4.586 0 40 CJAB CC(C)(C)CC(=O)c1cc(OC(F)(F)F)ccc1Cl 575361401 ANJOXJCRFRMBTN-UHFFFAOYSA-N 294.700 4.858 0 40 CJAB C=C1c2cc(C)c(C)cc2NC(=O)N1c1ccc(Cl)cc1 477489 BMJYHJOTQGOIEE-UHFFFAOYSA-N 298.773 4.980 0 40 CJAB CCN[C@@H]1CC[C@H](C=C(c2ccccc2)c2ccccc2)C1 1609667 JULGNNTZJFSPEU-FXAWDEMLSA-N 291.438 4.897 0 40 CJAB Cc1ccc(C)n1N(c1ccccc1)c1ccccc1 1689151 BGPBJYMJRYRDQL-UHFFFAOYSA-N 262.356 4.706 0 40 CJAB CC[C@@H]1CCCCN1[P@@](=O)(c1ccc(C)o1)C(C)(C)C 4164138 CVPWJVZGSQODKP-JLTOFOAXSA-N 297.379 4.554 0 40 CJAB CCOC(=O)/C=C(C)\C=C/C1=C(C)CCCC1(C)C 5574191 DNGMNNGDXRUXFV-UTJQPWESSA-N 262.393 4.579 0 40 CJAB CCc1ccc(-c2nc(NC(C)(C)C)sc2C)cc1 6558738 TWLWHDHQPKTROA-UHFFFAOYSA-N 274.433 4.891 0 40 CJAB CC1=Nc2c(-c3ccccc3)c(C)nn2[C@@H](c2ccco2)C1 8570233 BZDDAFAPOKRTIE-OAHLLOKOSA-N 291.354 4.537 0 40 CJAB Cc1ccc(Cl)cc1Nc1ccc(Cl)cc1C=O 8732617 KGJDEIKOFRJRBO-UHFFFAOYSA-N 280.154 4.858 0 40 CJAB CCSc1ccccc1NC(=O)Cc1ccc(C)c(C)c1 20112202 MOSUELDXMAGPCD-UHFFFAOYSA-N 299.439 4.597 0 40 CJAB CCCN[C@H](CC)c1ccc(OCc2ccccc2)cc1 34822842 WQSLXTDYQPNTTC-LJQANCHMSA-N 283.415 4.716 0 40 CJAB CCCCN1CCCC[C@@H]1c1ccc(N[C@H](C)CC)nc1 108368683 AKJSKMNOFXRREZ-NVXWUHKLSA-N 289.467 4.619 0 40 CJAB O=C(Cc1cccc(Cl)c1)c1ccc(Cl)c(F)c1 218633679 PDXRIZPPYJJAFG-UHFFFAOYSA-N 283.129 4.558 0 40 CJAB CC(C)COc1ccc(NC(=O)C2(C)CC2)c2ccccc12 225930911 BFAHCTUHBPTCBX-UHFFFAOYSA-N 297.398 4.613 0 40 CJAB Cc1cc(Br)cc(C)c1OC1CCCCC1 390171965 HEJDIBNFXKHJKO-UHFFFAOYSA-N 283.209 4.777 0 40 CJAB CCCc1nc2ccccc2n1Cc1ccccc1Cl 551508 GXKLKLQFZBLMPJ-UHFFFAOYSA-N 284.790 4.691 0 40 CJAB Cc1ccccc1[C@H]1CC(=O)c2c(ccc3ccccc23)N1 970468 LKFLSEAJUHBKET-GOSISDBHSA-N 287.362 4.888 0 40 CJAB Clc1nc2ccccc2nc1C12CC3CC(CC(C3)C1)C2 4671335 LPAIAASDSJKPNY-UHFFFAOYSA-N 298.817 4.751 0 40 CJAB CC(C)(C)CC(C)(C)NCc1ccccc1Cl 6857434 ANZLPWJOQKEOLD-UHFFFAOYSA-N 253.817 4.644 0 40 CJAB CCc1ccc2ncc3c(-c4ccc(C)cc4)n[nH]c3c2c1 21365420 GOXLFVVCSWWLHY-UHFFFAOYSA-N 287.366 4.649 0 40 CJAB Cc1ccc(-c2nc3cc(Cl)c(C)cc3[nH]2)cc1 73639779 PYVQPGRTOZMVEI-UHFFFAOYSA-N 256.736 4.500 0 40 CJAB FC(F)(F)Oc1cc(Cl)c(Cl)cc1Cl 95215467 ORYLMIPDUIQKAO-UHFFFAOYSA-N 265.445 4.545 0 40 CJAB CCC(C)(C)C(=O)c1ccc(C(F)(F)F)cc1Cl 575361481 JNNCXTJVZKUDJN-UHFFFAOYSA-N 278.701 4.978 0 40 CJAB COCc1cc(-c2ccccc2)c(C(F)(F)F)s1 165346 SLAVECXLTZKNGP-UHFFFAOYSA-N 272.291 4.580 0 40 CJAB Cc1ccc(N2COc3ccc(C(C)(C)C)cc3C2)cc1 546831 YRVZBJLTTQAXOG-UHFFFAOYSA-N 281.399 4.649 0 40 CJAB C[C@]12CCC[C@@H]1[C@H]1CCc3cc(O)ccc3[C@@H]1CC2 1688043 HJKVPZJVBHWFCQ-WNRNVDISSA-N 256.389 4.638 0 40 CJAB biogenic,in-vitro COc1ccc(NCSc2ccc(Cl)cc2)cc1 1688794 OATLCSJUWBALRH-UHFFFAOYSA-N 279.792 4.510 0 40 CJAB CCc1cc2c(cc1C(C)=O)C(C)(C)[C@@H](C)C2(C)C 1747573 CHWCIEYEHJWZHW-LBPRGKRZSA-N 258.405 4.657 0 40 CJAB in-vitro Clc1ccc(/C=C/c2nc3ccccc3o2)cc1 3894786 LUHPFRGVJFNUOR-JXMROGBWSA-N 255.704 4.652 0 40 CJAB CSc1ccc(C(C)(C)C)n1-c1ccc(N(C)C)cc1 5383905 ZKMUAXJSRFQNMF-UHFFFAOYSA-N 288.460 4.563 0 40 CJAB Fc1ccc(-c2ccc(CNC3CCCCCC3)o2)cc1 7524430 GGYLNMHDMDWKLZ-UHFFFAOYSA-N 287.378 4.898 0 40 CJAB Cc1ccc(NC(=S)N[C@@H](C)c2ccccc2C)c(C)c1 16241013 PAHGEQDTFOPCFE-HNNXBMFYSA-N 298.455 4.659 0 40 CJAB CC(C)=CCC/C(C)=C\CNCCc1c[nH]c2ccccc12 16972326 YENZYGJEKHJGEY-BOPFTXTBSA-N 296.458 4.993 0 40 CJAB CCC(CC)C(=O)Nc1nc2c(C)c(Cl)ccc2s1 28284509 QEMGPRMPLVMKKF-UHFFFAOYSA-N 296.823 4.633 0 40 CJAB CCc1ccc(NC(=O)c2cc3cc(Cl)ccc3o2)cc1 39897562 OTTJUKIWLHQLIU-UHFFFAOYSA-N 299.757 4.901 0 40 CJAB Cc1ccc(-c2nc3cc(Cl)ccc3o2)c(C)c1 73639641 PVKNDWSDPVRDEQ-UHFFFAOYSA-N 257.720 4.765 0 40 CJAB Cc1ccc(-c2nc3cc(Cl)c(C)cc3[nH]2)c(C)c1 73639788 NBBRERMHHNVXOJ-UHFFFAOYSA-N 270.763 4.809 0 40 CJAB Cc1ccc(NC(=O)O[C@@H]2C[C@@H]3CC[C@]2(C)C3(C)C)cc1 100994571 GEBZTHADTXKFIU-JOQOYGCGSA-N 287.403 4.758 0 40 CJAB Cc1ccccc1NC(=O)[C@@H](C)Oc1ccccc1C(C)C 113953897 OOFMOKPJLWAHHP-OAHLLOKOSA-N 297.398 4.524 0 40 CJAB CC[C@H](C(=O)c1ccc(Cl)c(F)c1)c1ccccc1 575357996 ZKQNMDYHMLWFSX-ZDUSSCGKSA-N 276.738 4.856 0 40 CJAB CC[C@H](C)C(=O)c1ccc(SC(F)(F)F)cc1 575361058 PSKSMYQUHDBKSN-QMMMGPOBSA-N 262.296 4.527 0 40 CJAB C[C@@H]1CCCC[C@]1(c1cccs1)N1CCCCC1 336 DKFAAPPUYWQKKF-ZBFHGGJFSA-N 263.450 4.639 0 40 CJAB CCOP(=O)(OCC)[C@@H]1C[C@H](C(C)C)CC[C@@H]1C 1714987 REXGYHOBBJKDRC-BFHYXJOUSA-N 276.357 4.713 0 40 CJAB C(=C\c1c[nH]c2ccccc12)\c1ccc2ccccc2n1 4821732 XBSNGDJJHAYDLC-BENRWUELSA-N 270.335 4.887 0 40 CJAB C[C@H](Nc1cccc(Br)c1)c1cccs1 19941749 STLCDAFFMAEAIY-VIFPVBQESA-N 282.206 4.684 0 40 CJAB CCc1ccc(-c2cc(C(F)F)c3c(C)noc3n2)cc1 20605105 IZQVYEMNZFRQPQ-UHFFFAOYSA-N 288.297 4.698 0 40 CJAB Brc1c(-c2ccccc2)[nH]c2ccccc12 21987779 VAGWLVWXXFXWIZ-UHFFFAOYSA-N 272.145 4.597 0 40 CJAB c1ccc(CN2CCC[C@H]2c2cnc3ccccc3c2)cc1 72219557 CNVGGBCIDZGXQA-FQEVSTJZSA-N 288.394 4.572 0 40 CJAB CSc1ccc(C(=O)c2ccc(C)c(Cl)c2)cc1 95916396 STMSKEYUSJBJLA-UHFFFAOYSA-N 276.788 4.601 0 40 CJAB CC[C@@H](C)C(=O)c1cccc(OCc2cccc(F)c2)c1 575357450 KIVQIQLNMLGLNN-CYBMUJFWSA-N 286.346 4.634 0 40 CJAB Cc1ccc(/C=C/c2nc3cc(C)c(C)cc3s2)o1 5417565 FBQKBKYZMRPVDP-VOTSOKGWSA-N 269.369 4.985 0 40 CJAB Cc1ccc2cc(CNC3CCCCC3)c(Cl)nc2c1 13534782 IXVMUUIOEOMOTB-UHFFFAOYSA-N 288.822 4.619 0 40 CJAB C[C@H](NCc1ccc([C@H]2C[C@H]2C)o1)c1ccc(F)cc1F 35043210 VRLZUYGWPDDGJR-ZETOZRRWSA-N 291.341 4.532 0 40 CJAB CC(C)[C@H](C)O[C@H](C)c1ccc(Br)cc1 72210016 KWJFSKIYNQUQSV-WDEREUQCSA-N 271.198 4.571 0 40 CJAB Fc1cc(Cl)cc(SCc2ccccc2F)c1 95733389 UWHAORVWYOZJJZ-UHFFFAOYSA-N 270.731 4.911 0 40 CJAB Cc1cc(Cl)ccc1C(=O)c1cc(Cl)ccc1F 95916482 BAPHLIFLUIBIQC-UHFFFAOYSA-N 283.129 4.672 0 40 CJAB C/C=C1/N(C)[C@H](C)CC1(c1ccccc1)c1ccccc1 100199161 AJRJPORIQGYFMT-FLJZTZRASA-N 277.411 4.601 0 40 CJAB endogenous,world CCCC[C@H](CC)C(=O)c1ccc(F)c(Cl)c1 223079190 GFDSCFZFNXKVJJ-JTQLQIEISA-N 256.748 4.878 0 40 CJAB CC(=O)Nc1cc2c(cc1Cl)Cc1cc(Cl)ccc1-2 1580939 PXGQQQDZCNMECJ-UHFFFAOYSA-N 292.165 4.523 0 40 CJAB Clc1ccc(Cc2nc3ccccc3s2)cc1 1614025 BIMOUVYIYZBCIZ-UHFFFAOYSA-N 259.761 4.541 0 40 CJAB C[C@@H](c1ccccc1)c1ccc2ccccc2c1C(=O)O 6437488 JZNQNZOGNHODMG-ZDUSSCGKSA-N 276.335 4.690 0 40 CJAB Cc1cc(Oc2ccc(N)cc2Cl)ccc1Cl 14630074 KFKVXBABLPEBNH-UHFFFAOYSA-N 268.143 4.676 0 40 CJAB FC(F)(F)c1cccc(NCc2cccc3[nH]ccc23)c1 15423610 ZZIHUPHAPYMTCK-UHFFFAOYSA-N 290.288 4.799 0 40 CJAB Cc1ccc(-c2cc[n+](-c3ccc(Cl)cc3)s2)s1 16348115 ABCDWRUJBKMJTN-UHFFFAOYSA-N 292.836 4.715 0 40 CJAB Cc1ccc(C)c(O[C@@H](C)c2nc3cc(C)c(C)cc3[nH]2)c1 21658868 PERIROITFLVQMR-HNNXBMFYSA-N 294.398 4.937 0 40 CJAB FC(F)(Cl)Oc1ccc(Cl)c(C(F)(F)F)c1 95215760 BZEDYFAUYCXARX-UHFFFAOYSA-N 281.007 4.527 0 40 CJAB COc1cc(C(=O)C[C@H](C)CC(C)(C)C)ccc1Cl 167946393 QRTMYHUZYXNDIU-NSHDSACASA-N 282.811 4.994 0 40 CJAB Cc1cc(OCc2ccccc2)ccc1C(=O)CC(C)C 309755069 BHEFRMOSOSVVSH-UHFFFAOYSA-N 282.383 4.803 0 40 CJAB CCC(CC)C(=O)c1ccc(SC(F)(F)F)cc1 575361276 WJDUYTNSXOPRCW-UHFFFAOYSA-N 276.323 4.917 0 40 CJAB CCC[C@@H](C)C(=O)c1cc(OC(F)(F)F)ccc1Cl 575361483 JUINAZLABSUAHO-MRVPVSSYSA-N 294.700 4.858 0 40 CJAB CCCCCc1ccc(C(=O)CCCCCC(=O)O)cc1 2579961 SRCFHVJYSUDPBQ-UHFFFAOYSA-N 290.403 4.637 0 40 CJAB Cc1nc(NC2CCCCC2)sc1-c1ccccc1 3219727 VZGJULWPFWVDSA-UHFFFAOYSA-N 272.417 4.863 0 40 CJAB CC(C)c1ccc(NC(=O)c2c(F)cccc2Cl)cc1 3433250 LHRXQSCWYPBRRF-UHFFFAOYSA-N 291.753 4.855 0 40 CJAB CC(C)CC[C@@H](CCN1CCCC1)[C@H]1CCOC(C)(C)C1 4089879 OELYOMNCNGHMHR-ROUUACIJSA-N 295.511 4.730 0 40 CJAB biogenic CCCCC(=O)c1ccc(Oc2ccccc2)cc1 5308270 BFDPUFGPKVRNKT-UHFFFAOYSA-N 254.329 4.852 0 40 CJAB Cc1ccccc1NC(=O)Nc1ccccc1C(F)(F)F 6218328 KGEBOBPCRIZVAI-UHFFFAOYSA-N 294.276 4.658 0 40 CJAB Cc1ccc(Nc2ncnc3sc4c(c23)CCC4)cc1C 6912582 AJRQCZJNSBMONL-UHFFFAOYSA-N 295.411 4.540 0 40 CJAB CCc1ccccc1NC(=O)c1cc2cc(Cl)ccc2o1 7808097 KFMCHHADTULHBO-UHFFFAOYSA-N 299.757 4.901 0 40 CJAB COc1ccc2nc(/C=C/c3ccccc3F)sc2c1 8322212 NFAKEGHAXNGBEV-RMKNXTFCSA-N 285.343 4.614 0 40 CJAB CC(C)Oc1ccc(CNc2cccc(OC(C)C)c2)cc1 19737508 YKFQCWRFVURINH-UHFFFAOYSA-N 299.414 4.873 0 40 CJAB CCc1ccc(C(=O)c2cc3cc(Cl)ccc3o2)cc1 20362825 UWTKMPBILBQWNX-UHFFFAOYSA-N 284.742 4.880 0 40 CJAB CC(C)CC(=O)c1ccc(Oc2ccccc2)cc1 37354523 RJZUVATXBRSMIE-UHFFFAOYSA-N 254.329 4.708 0 40 CJAB Cc1ccc(NC(=O)NC2(c3ccccc3)CCC2)c(C)c1 48278173 XOEXOSDAWGBLSP-UHFFFAOYSA-N 294.398 4.504 0 40 CJAB Cc1cc(Oc2ncnc3ccsc23)cc(C)c1Cl 48560572 JWIYYEKMQNOLRD-UHFFFAOYSA-N 290.775 4.754 0 40 CJAB CC[C@H](NC(=O)NC1CCCCCCC1)c1cccs1 49241550 TXUPDTATYHBWCZ-AWEZNQCLSA-N 294.464 4.611 0 40 CJAB Cc1noc2c1[C@H](CC(C)C)C1=C(O)CC(C)(C)CC1=N2 102037170 ORAAOSJSZCOWHJ-NSHDSACASA-N 288.391 4.831 0 40 CJAB CCCCCCOc1ccc(Br)cc1C(C)=O 104153376 HORARYOBSWAHML-UHFFFAOYSA-N 299.208 4.611 0 40 CJAB C[C@@]12CCC[C@H]1[C@@H]1CCC3=C[C@H](O)CC[C@]3(C)[C@H]1CC2 118925343 SWKKWQJKXGIFGE-UGCZWRCOSA-N 274.448 4.700 0 40 CJAB O[C@@H](c1ccc2c(c1)oc1ccccc12)c1ccccc1F 226296515 RUXWYYXYVYAKOI-IBGZPJMESA-N 292.309 4.807 0 40 CJAB O=C(O)/C(=C\c1cccc(Cl)c1)c1ccc(Cl)cc1 1665247 LBOIPIBTNHTVJE-ZROIWOOFSA-N 293.149 4.619 0 40 CJAB CCOP(=O)(C[C@H](C)[C@@H]1CC=C(C)CC1)OCC 1714984 GJGRRFCWPJYRAX-UONOGXRCSA-N 274.341 4.635 0 40 CJAB C[C@H](CCCN(C)C)[C@@H](Cc1ccccc1)c1ccccc1 2049870 KYAKSESTNXAPNO-WIYYLYMNSA-N 295.470 4.991 0 40 CJAB Cc1ccc(CCC(=O)c2ccccc2Cl)cc1C 2517657 QBQDOILJJGCNLK-UHFFFAOYSA-N 272.775 4.772 0 40 CJAB c1ccc(-c2ccc(-c3nnc(-c4ccco4)o3)cc2)cc1 4616581 DZZKBENCUFGVHG-UHFFFAOYSA-N 288.306 4.664 0 40 CJAB O=C(Nc1ccccc1)c1ccc(-c2ccccc2)s1 5685207 SKWHGPNGGBOHLW-UHFFFAOYSA-N 279.364 4.667 0 40 CJAB CC(C)CCNCc1ccc(-c2ccccc2Cl)o1 13724484 MTGRWZIVPBOXQZ-UHFFFAOYSA-N 277.795 4.736 0 40 CJAB CC1=C(CC[C@@H](C)C(=O)O)[C@@H](/C(C)=C\C(C)C)CC1 17300439 GYVDMMDRZWANDS-JYESXXLSSA-N 264.409 4.816 0 40 CJAB OC(/C=C\c1ccccc1)(c1ccccc1)c1ccccc1 31623412 YLIUMDDAXJLBRG-MSUUIHNZSA-N 286.374 4.636 0 40 CJAB Cc1ccc(C(=O)Cc2cccs2)c2ccccc12 382677352 XYQHSHRBIABSBY-UHFFFAOYSA-N 266.365 4.635 0 40 CJAB O=C(c1ccc(Cl)cc1C(F)(F)F)C1CCCC1 575361252 VTGIUFJSVKZCPE-UHFFFAOYSA-N 276.685 4.732 0 40 CJAB CN(C(=O)OC(C)(C)C)c1ccc(Nc2ccccc2)cc1 1173795882 LVWUCVMKLQBAAD-UHFFFAOYSA-N 298.386 4.802 0 40 CJAB CC1(O)C[C@H](c2ccccc2)S[C@@H](c2ccccc2)C1 3207071 VOCUSAFMXZVDOP-IAGOWNOFSA-N 284.424 4.747 0 40 CJAB Cc1cc(C)c(NC(=O)c2c(F)cccc2Cl)c(C)c1 6151946 OSJSDKLVKCCSSS-UHFFFAOYSA-N 291.753 4.657 0 40 CJAB O=C(c1cccs1)N(Cc1ccccc1)c1ccccc1 6281599 MUBWXQOSNBXCSJ-UHFFFAOYSA-N 293.391 4.595 0 40 CJAB Cc1cc(C(C)(C)C)cc(C)c1CSC(=N)NC1CC1 11254858 HHTMJWSGPFRXDX-UHFFFAOYSA-N 290.476 4.521 0 40 CJAB Clc1ccc2c(NC3CCCCC3)ccnc2c1 20020877 BZMGIEDRNUTNRZ-UHFFFAOYSA-N 260.768 4.633 0 40 CJAB CCCCCCOc1c(Cl)cc(C(=O)O)cc1Cl 40541870 BTTDTCKPODNQHS-UHFFFAOYSA-N 291.174 4.651 0 40 CJAB c1ccc(CN2CCC[C@@H]2c2cnc3ccccc3c2)cc1 72219556 CNVGGBCIDZGXQA-HXUWFJFHSA-N 288.394 4.572 0 40 CJAB CC1=CC(C)(C)N(C(C)C)c2cc(Cl)c(C=O)cc21 223790927 YCFJGTCYGNXUKL-UHFFFAOYSA-N 277.795 4.563 0 40 CJAB CCC(C)(C)C(=O)c1ccc(Cl)cc1C(F)(F)F 575361384 ZMHXRFWVPUVAEA-UHFFFAOYSA-N 278.701 4.978 0 40 CJAB Clc1ccc(-c2noc(-c3ccc(Cl)cc3)n2)cc1 382469 LCAYJEXSWVMEKN-UHFFFAOYSA-N 291.137 4.710 0 40 CJAB Cc1ccc(C(=O)c2c(C)ccc3ccccc23)cc1 1044380 KYZXTRROPDFTMZ-UHFFFAOYSA-N 260.336 4.688 0 40 CJAB CCc1cccc(Nc2nc3ccccc3s2)c1 3888749 XSXDEBXZYZIMOY-UHFFFAOYSA-N 254.358 4.602 0 40 CJAB C[C@]1(Cl)C(=O)C[C@@H](c2ccccc2)[C@@H]1c1ccccc1 4360994 QRBQQPHYLRNNPH-SZMVWBNQSA-N 284.786 4.524 0 40 CJAB CCc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 5667369 TVGAFYXONCCKSA-UHFFFAOYSA-N 294.181 4.808 0 40 CJAB Cc1ccc(CCC(=O)Nc2cc(Cl)ccc2C)cc1 10329152 GZLBXMDGPGVRJC-UHFFFAOYSA-N 287.790 4.528 0 40 CJAB Cc1ccc(C(=O)CSc2cccc3cccnc23)cc1 39968986 FMYCOUSKRDTAJW-UHFFFAOYSA-N 293.391 4.518 0 40 CJAB Clc1ccc([C@H]2COc3cc(Cl)ccc3N2)cc1 96531228 AWUUCONTZSVPRM-CYBMUJFWSA-N 280.154 4.539 0 40 CJAB Cc1ccc(C(=O)C[C@H](C)CC(C)(C)C)c(F)c1 575361930 RBXMKRQGDLQRAH-LBPRGKRZSA-N 250.357 4.779 0 40 CJAB FC(F)c1c[nH]c2cccc(OCc3ccccc3)c12 575629364 SOKSEFINMAEWHQ-UHFFFAOYSA-N 273.282 4.685 0 40 CJAB O=C(Sc1cccc2ncccc12)c1ccccc1Cl 64500 ZBWWXDVZBOOOIH-UHFFFAOYSA-N 299.782 4.821 0 40 CJAB O=C(Sc1ccc(Cl)cc1)c1ccc(Cl)cc1 1668516 IJNGWHMLYIGCLI-UHFFFAOYSA-N 283.179 4.926 0 40 CJAB CC1=C(c2c(C)sc(C)c2C(=O)O)[C@@H](C)CCC1 4019227 LTZPSPMFLLFISQ-QMMMGPOBSA-N 264.390 4.657 0 40 CJAB C[C@@H]1CC[C@@](C)(COC(=S)Nc2ccccc2)C1(C)C 4235355 WSCQPJOIYBRJQZ-DYVFJYSZSA-N 291.460 4.862 0 40 CJAB biogenic Clc1ccc2[nH]c(-c3ccccc3Cl)nc2c1 13285079 MPTBPLMLCWMQGI-UHFFFAOYSA-N 263.127 4.537 0 40 CJAB CCCC[C@H](O)CCCCCCCCCCC(=O)O 16637710 VXLJMBUCOXFMGJ-HNNXBMFYSA-N 272.429 4.523 0 40 CJAB Cc1ccc(C(=O)c2c(Cl)cccc2Cl)cc1 34113549 SAXPLHZLZBSMQE-UHFFFAOYSA-N 265.139 4.533 0 40 CJAB Cc1ccc(C[S@@](=O)Cc2cccc3ccccc23)cc1 58201399 NAGZKERARKGKMN-NRFANRHFSA-N 294.419 4.597 0 40 CJAB CCc1cc(C)n(Cc2ccc(Cl)c(Cl)c2)c1C=O 78405219 KVFFSDPFDDQZMU-UHFFFAOYSA-N 296.197 4.527 0 40 CJAB Clc1ccc(-c2nc3cc(Cl)cnc3o2)c(Cl)c1 78406999 ZQRHVKVXESMCKF-UHFFFAOYSA-N 299.544 4.850 0 40 CJAB Fc1ccc(F)c(CSc2cccc(Cl)c2)c1 95733512 MUHWZTBDLNLUSK-UHFFFAOYSA-N 270.731 4.911 0 40 CJAB CCCCCC(=O)c1ccc2cc(OC)ccc2c1 95917124 XLSCNFONGIKFLT-UHFFFAOYSA-N 256.345 4.611 0 40 CJAB Cc1ccc(C(=O)Nc2ccc(Cl)cc2Cl)cc1C 288361 BWKGYUNBZJVHFG-UHFFFAOYSA-N 294.181 4.863 0 40 CJAB CC1(c2ccc3ccccc3c2)OCC2(CCCC2)CO1 1722314 FNBRAXWVJCVIIQ-UHFFFAOYSA-N 282.383 4.620 0 40 CJAB CNCCC[C@H]1Sc2ccccc2Oc2ccccc21 2021867 OKHWNJARAFKRRE-MRXNPFEDSA-N 285.412 4.625 0 40 CJAB CCCN(CCC)CCC[C@@H](O)c1cccc2ccccc12 2042620 DAURCWSUUVQABR-HXUWFJFHSA-N 299.458 4.775 0 40 CJAB Cc1cccc(NC(=O)c2ccc(C(F)(F)F)cc2)c1C 2639493 CYKVMYJKYHNHLU-UHFFFAOYSA-N 293.288 4.575 0 40 CJAB O=C(c1cc2ccccc2o1)c1ccc(Cl)cc1Cl 20298866 FSEOJTVCDAOQIL-UHFFFAOYSA-N 291.133 4.971 0 40 CJAB CC(C)[C@@H](CC(=O)O)c1ccc(C2CCCCC2)cc1 36140658 PCJQTPPOJLISPP-QGZVFWFLSA-N 274.404 4.949 0 40 CJAB CCCCCCOCc1ccccc1Br 71109293 JWBQARWZZXGHKG-UHFFFAOYSA-N 271.198 4.546 0 40 CJAB C[C@@]12CCC[C@H]1[C@@H]1C(=O)C[C@H]3CCCC[C@]3(C)[C@H]1CC2 118913158 YNUYWCOVJOACSH-XJIZNKBASA-N 274.448 4.988 0 40 CJAB in-vitro CCOC(=O)c1[nH]c(C)c2c1CCCCCCCCCC2 2518804 JGIGIGZBJFGPJR-UHFFFAOYSA-N 291.435 4.719 0 40 CJAB Fc1ccc2nc(Nc3cccc(Cl)c3)sc2c1 4251611 UUPIAMHGYCBPKT-UHFFFAOYSA-N 278.739 4.832 0 40 CJAB S=c1[nH]c2cc(C34CC5CC(CC(C5)C3)C4)ccc2o1 4343269 GULMIEWUVWLKCY-UHFFFAOYSA-N 285.412 4.958 0 40 CJAB Cc1cccc(C(=O)Nc2ccccc2-c2ccccc2)c1 5456133 QROKNFLXDYJBOZ-UHFFFAOYSA-N 287.362 4.914 0 40 CJAB C[C@H](N[C@H](C)c1ccncc1)c1cccc2ccccc12 20136866 DVYWDRQJCDROLT-CABCVRRESA-N 276.383 4.647 0 40 CJAB Nc1cccc(Oc2ccc(Cc3ccccc3)cc2)c1 89064968 HFCQTCYTTDNUAR-UHFFFAOYSA-N 275.351 4.652 0 40 CJAB C[C@@H]1C[C@@H](NC(=O)c2cccc3ccccc23)CC(C)(C)C1 975636 ZDKDCRRSIYTSKX-GDBMZVCRSA-N 295.426 4.784 0 40 CJAB CC1CCN([C@H](Cc2ccccc2)c2ccccc2)CC1 1666358 LXGMDXUEOQQDDU-HXUWFJFHSA-N 279.427 4.702 0 40 CJAB Cc1cc(C)cc(C(=O)CCc2ccc(C)cc2C)c1 2517497 GBSXOZOROWYMLP-UHFFFAOYSA-N 266.384 4.736 0 40 CJAB CC[C@@H](C)[C@H](C(=O)Nc1ccc(F)cc1C)c1ccccc1 7749786 XFTJTYJYTROAOA-ACJLOTCBSA-N 299.389 4.903 0 40 CJAB CO[C@H]1c2ccccc2C(C)(C)c2nc3ccccc3cc21 13208967 LCQUISXUDXRHCA-SFHVURJKSA-N 289.378 4.610 0 40 CJAB Fc1cc(NCc2cccc3[nH]ccc23)ccc1Cl 15423609 LITJDMQORDPGDR-UHFFFAOYSA-N 274.726 4.573 0 40 CJAB CCOc1cccc(NCCCc2ccccc2Cl)c1 19738395 ZZBNPGLZYQNRTC-UHFFFAOYSA-N 289.806 4.783 0 40 CJAB CC(C)C[C@@H](NC(=S)Nc1ccccc1)c1ccccc1 20481423 HNLXDPQIFAJMEE-QGZVFWFLSA-N 298.455 4.760 0 40 CJAB COc1ccc2ccccc2c1C(=O)CCc1ccccc1 32139661 VCIILMBEBARQCW-UHFFFAOYSA-N 290.362 4.664 0 40 CJAB O=C(CSc1cccc2ccccc12)Nc1ccccc1 32692440 JASPPTNLXWJZAO-UHFFFAOYSA-N 293.391 4.571 0 40 CJAB Cc1ccccc1[C@H](O)c1ccc(-c2ccccc2)cc1 40245112 CNLZFAVUNXSZIP-HXUWFJFHSA-N 274.363 4.744 0 40 CJAB Cc1ccc(OCc2csc(-c3ccc(F)cc3)n2)cc1 58871749 RMZGHZPERUZXPJ-UHFFFAOYSA-N 299.370 4.837 0 40 CJAB CCCCCOc1cc(C(F)(F)F)ccc1Cl 95738589 BCKABVYBGXOZCU-UHFFFAOYSA-N 266.690 4.928 0 40 CJAB CCCC[C@H]1CC[C@H](c2ccc(C(=O)O)cc2)CC1 100025627 BFZJIPFMDIHKKI-OKILXGFUSA-N 260.377 4.849 0 40 CJAB Clc1cc2noc(-c3ccccc3)c2cc1Cl 90818 UFTZAJXRFRWTTN-UHFFFAOYSA-N 264.111 4.802 0 40 CJAB Cc1cccc(NC(=O)[C@@H](C)c2ccc(CC(C)C)cc2)c1 1006391 VSOVOTWMLCMLND-INIZCTEOSA-N 295.426 4.936 0 40 CJAB FC(F)(Sc1ccccc1)c1nc2ccccc2o1 1652659 RCJXSAIMCBBJAM-UHFFFAOYSA-N 277.295 4.669 0 40 CJAB C[C@@]12CCC[C@H]1[C@@H]1CC=C3C[C@H](O)CC[C@]3(C)[C@H]1CC2 6032278 LYFPAZBMEUSVNA-UGCZWRCOSA-N 274.448 4.700 0 40 CJAB O[C@@H](c1ccc(Cl)cc1)c1cc(Cl)cc(Cl)c1 15441421 FLHVCULFAXPOGI-ZDUSSCGKSA-N 287.573 4.729 0 40 CJAB Cc1ccc(-c2cc(Nc3ccccc3F)nc(C)n2)cc1 15859127 DIQRLPHJPGGBLN-UHFFFAOYSA-N 293.345 4.643 0 40 CJAB Cc1c(-c2ccccc2)nc2sc(C3CCCCC3)nn12 28540042 FDIPIFUINGAAMY-UHFFFAOYSA-N 297.427 4.814 0 40 CJAB COc1cccc([C@@H](C)NCc2ccc(C(C)C)cc2)c1 37771311 FBHMLJYDOIIUSW-OAHLLOKOSA-N 283.415 4.669 0 40 CJAB Cc1c(Br)ccc(OCc2ccccc2)c1C 78013391 KUKQHKRFGDNZJY-UHFFFAOYSA-N 291.188 4.645 0 40 CJAB Cc1ccc2cc(C(=O)O)n(CCC3CCCCC3)c2c1 585267698 VAMKVZRBVNFWNX-UHFFFAOYSA-N 285.387 4.618 0 40 CJAB Cc1cc(C)nc(SCc2ccc(Cl)c(Cl)c2)n1 243503 LFIFWTKJJZCFFJ-UHFFFAOYSA-N 299.226 4.693 0 40 CJAB CC(=O)Nc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1 894901 NOKYQFSBHMICJH-UHFFFAOYSA-N 294.354 4.577 0 40 CJAB Nc1c(Cl)cc(-c2nc3ccccc3s2)cc1Cl 1652795 JGBRZSNXLUIGLP-UHFFFAOYSA-N 295.194 4.852 0 40 CJAB CCCCc1ccc(NCCC(=O)c2cccs2)cc1 3155952 HOHRGFPJADMQQB-UHFFFAOYSA-N 287.428 4.776 0 40 CJAB CCN(C(=S)Nc1ccc(C)cc1)c1ccccc1C 5689775 OTLMNLYLUKGHRY-UHFFFAOYSA-N 284.428 4.527 0 40 CJAB CCN(c1ncnc2c1oc1ccccc12)C1CCCCC1 7004345 ORGHQXNOSOLMSQ-UHFFFAOYSA-N 295.386 4.535 0 40 CJAB Oc1ccc(CNc2ccc(Oc3ccccc3)cc2)cc1 8436271 RIZHLRGLLNDLFP-UHFFFAOYSA-N 291.350 4.797 0 40 CJAB Cc1ccc(-c2nc3cccc(C)c3o2)cc1Cl 73639040 XUWFWOWBZGLBGK-UHFFFAOYSA-N 257.720 4.765 0 40 CJAB COc1ccc2oc(-c3ccc(C(C)C)cc3)nc2c1 73639751 KOMSKNIUSAXKBX-UHFFFAOYSA-N 267.328 4.627 0 40 CJAB Cc1ccc(-c2cc(Cl)nc(-c3ccccc3)n2)cc1 78401168 KCRJVUAVOZOPEK-UHFFFAOYSA-N 280.758 4.772 0 40 CJAB S=c1sc2c(s1)SCCCCS2 369746 OVFUWIVIBIVLBS-UHFFFAOYSA-N 252.476 4.517 0 40 CJAB Cc1cccc(N2COc3ccc(C(C)(C)C)cc3C2)c1 540555 XXDITWGCSJYAIP-UHFFFAOYSA-N 281.399 4.649 0 40 CJAB CC[C@H](C(=O)N(Cc1ccccc1)C(C)C)c1ccccc1 1219261 WQJWXUMCFSSXGZ-IBGZPJMESA-N 295.426 4.617 0 40 CJAB CCOC(=O)CCCCCC(=O)c1cccc2ccccc12 2243633 KOGAIQGJVRNCQB-UHFFFAOYSA-N 298.382 4.536 0 40 CJAB O=C1CCCC[C@H]1CCCCCCCCCCCO 5289891 FYDIBRGITSMHHO-MRXNPFEDSA-N 268.441 4.639 0 40 CJAB CC(C)CNCc1ccc(-c2cc(Cl)ccc2Cl)o1 6883618 MGBAFCNMEYUWAU-UHFFFAOYSA-N 298.213 4.999 0 40 CJAB Cc1ccc(NC(=O)Nc2ccc(C)c(C)c2)cc1C 10277621 YKGOMPFDYPYQMP-UHFFFAOYSA-N 268.360 4.564 0 40 CJAB CCc1ccccc1NC(=S)N[C@@H](C)CCCC(C)C 13821730 KAHLQZJWEASSPX-AWEZNQCLSA-N 292.492 4.750 0 40 CJAB CC[C@@H](C)c1ccc(Oc2ccc(N)cc2C)cc1 14630564 JSBLVRYIGLWMRD-GFCCVEGCSA-N 255.361 4.883 0 40 CJAB CCCN(CCC)c1ncc(SC(C)(C)C)cc1C 72222262 NHJZUZZWYAIDOC-UHFFFAOYSA-N 280.481 4.907 0 40 CJAB Clc1ccccc1-c1c(Cl)nc(C2CC2)nc1Cl 93176805 UFSVDIIPJAQIFX-UHFFFAOYSA-N 299.588 4.981 0 40 CJAB Cc1cc(Br)cc(C)c1-c1ccccc1 114921509 MBZDJJXYAKGOOB-UHFFFAOYSA-N 261.162 4.733 0 40 CJAB CC(C)(C)c1csc(Nc2cccc(Cl)c2)n1 168692655 IENRYRZINUWVBT-UHFFFAOYSA-N 266.797 4.838 0 40 CJAB Cc1cccc(-c2nc3cc(Cl)cc(Cl)c3[nH]2)c1 216913081 UKNAEDRCDDUPQG-UHFFFAOYSA-N 277.154 4.845 0 40 CJAB CC(C)(C)CC(=O)c1ccc(OCc2ccccc2)cc1 382705651 SPJYLFYYMKRELR-UHFFFAOYSA-N 282.383 4.885 0 40 CJAB Cc1cc(Oc2ncnc3sccc23)cc(C(C)C)c1 3330802 CCFFVYRZIJICAL-UHFFFAOYSA-N 284.384 4.915 0 40 CJAB Oc1ccccc1[C@@H]1O[C@H]2CCCC[C@H]2C2=CCCC[C@@H]21 3881557 OHGDLAIDNZPIJH-STEAMIEHSA-N 284.399 4.749 0 40 CJAB CCc1cccc(CC)c1NC(=S)Nc1ccccc1C 6944716 SIRDUEGEXIJBMO-UHFFFAOYSA-N 298.455 4.929 0 40 CJAB Cc1cccc(C(C)C)c1NC(=O)[C@H](C)Oc1ccccc1 7264169 GYXUTHZJEZSRGI-HNNXBMFYSA-N 297.398 4.524 0 40 CJAB CC(=O)c1cccc(Oc2ccnc3cc(Cl)ccc23)c1 12545252 JNLMLQWBLKUSSI-UHFFFAOYSA-N 297.741 4.883 0 40 CJAB Cc1cc(C)cc(NCc2ccc(Br)cc2)c1 19952521 XTKSVXVGLKYNFN-UHFFFAOYSA-N 290.204 4.678 0 40 CJAB O=C(c1cc(C(F)(F)F)ccc1Cl)C1CCCC1 49870584 ZDZLTTXNIVETKH-UHFFFAOYSA-N 276.685 4.732 0 40 CJAB CC[C@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(O)c(F)c1 1608976 ILINIAJBGBCWBF-CVEARBPZSA-N 288.362 4.924 0 40 CJAB CC(C)(C)N(Cc1ccccc1)C(=O)Nc1ccccc1 1741003 LVXXQFOWJABIET-UHFFFAOYSA-N 282.387 4.519 0 40 CJAB C[C@]12CCC=C1[C@@H]1CC[C@H]3CC(=O)CC[C@]3(C)[C@@H]1CC2 3843859 AKYIMYFAJUTLBM-PKEBMLEUSA-N 272.432 4.908 0 40 CJAB Cc1ccc(C2=C[C@@H]3CC[C@H](C2)N3Cc2ccccc2)cc1 4986665 MJVZZKKXVUVDLQ-LEWJYISDSA-N 289.422 4.815 0 40 CJAB CC[C@H]1CCCCN1C(=O)C1CCC(C(C)(C)C)CC1 6603955 HICFQBBAJJKLPS-GPANFISMSA-N 279.468 4.630 0 40 CJAB FC(F)(F)C1=Nc2ccccc2N=C(c2cccs2)C1 6757335 YEYJVNQDRAOQDL-UHFFFAOYSA-N 294.301 4.907 0 40 CJAB CCc1c(-c2cc3c(cn2)CCCC3)[nH]c2ccccc12 13284347 ZYAPANJAXWXCEW-UHFFFAOYSA-N 276.383 4.671 0 40 CJAB Clc1cnc2oc(-c3cccc(Cl)c3Cl)nc2c1 78406995 RIZPGXOSANNDAP-UHFFFAOYSA-N 299.544 4.850 0 40 CJAB Cc1ccc2ccccc2c1C(=O)Cc1ccccc1 83188285 CCYSCWUVZWQYFF-UHFFFAOYSA-N 260.336 4.574 0 40 CJAB S=C1N=N[C@@H](c2ccccc2Cl)N1c1ccccc1 103628954 VPUKWTYYCUDTMH-CYBMUJFWSA-N 287.775 4.596 0 40 CJAB Cc1cc2nc(SCc3ccc(F)cc3)[nH]c2cc1C 60955 OITOKNWOVMLTFZ-UHFFFAOYSA-N 286.375 4.611 0 40 CJAB Cc1cccc(C(C)C)c1NC(=O)Nc1ccccc1 562769 WSUOOCTYPNQWPD-UHFFFAOYSA-N 268.360 4.762 0 40 CJAB Cc1cccc(OC(=O)C2(C(C)(C)C)CCCCC2)c1 1028127 YKXBRFYSLICAPU-UHFFFAOYSA-N 274.404 4.897 0 40 CJAB Fc1cccc(-c2nnc(-c3cccc4ccccc34)o2)c1 1580851 JCBNEHLERQLNAO-UHFFFAOYSA-N 290.297 4.696 0 40 CJAB C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC=CC[C@@]43C)[C@@H]1CC[C@@H]2O 4743095 FEOWWOCANLUVIT-KYQPOWKGSA-N 274.448 4.556 0 40 CJAB biogenic,in-vitro c1ccc(-c2nnc(-c3ccccc3)c3c2CCCC3)cc1 5959512 XIUZMSUIKNGBRV-UHFFFAOYSA-N 286.378 4.689 0 40 CJAB CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)Nc1ccccc1 35193734 HDPFJNHRRLYGLW-CWRNSKLLSA-N 275.392 4.696 0 40 CJAB CCSc1ccccc1NC(=O)c1ccc(C)c(C)c1 48803814 JOJNAKAEBQYXDZ-UHFFFAOYSA-N 285.412 4.668 0 40 CJAB Cc1ccc(NC(=O)Nc2cccc(F)c2C)c(Cl)c1 51354557 SGTUDPOWYVNEPH-UHFFFAOYSA-N 292.741 4.740 0 40 CJAB CCCCCN(C(=O)Nc1ccc(C)cc1F)C(C)C 58363431 WXLPYFMINBXNSR-UHFFFAOYSA-N 280.387 4.567 0 40 CJAB CC1(C)[C@@]2(c3ccccc3)[C@H]3CC[C@@H]3[C@@]12c1ccccc1 71785432 ORLWPLKEHIVOFI-JYAXBFRTSA-N 274.407 4.942 0 40 CJAB C/C=C1/N(C)[C@@H](C)CC1(c1ccccc1)c1ccccc1 100053167 AJRJPORIQGYFMT-JVXRWIERSA-N 277.411 4.601 0 40 CJAB endogenous,world CNc1ccc2nc(-c3ccc(C(C)C)cc3)oc2c1 226270007 BDDVHBWWSNQVOX-UHFFFAOYSA-N 266.344 4.660 0 40 CJAB O=C(CCC1CCCC1)c1ccc(F)c(C(F)(F)F)c1 228486436 NUZCVLKVBJEIJY-UHFFFAOYSA-N 288.284 4.998 0 40 CJAB Cc1ccc2c(c1)[C@H](OC(=O)Nc1ccccc1)CCC2 1597601 OTIDBOBVMDYGPL-QGZVFWFLSA-N 281.355 4.621 0 40 CJAB CC(C)=C[C@@H]1[C@H](C(=O)Oc2ccccc2C(C)C)C1(C)C 1676857 ZLSWBDLJHFJFHB-NVXWUHKLSA-N 286.415 4.954 0 40 CJAB in-vitro Clc1cccc(SC(Cl)(Cl)Cl)c1 1693112 IDIYVHNEJVLEBV-UHFFFAOYSA-N 261.988 4.760 0 40 CJAB CCCCc1ccc(NC(=O)Oc2ccc(OC)cc2)cc1 3848672 PCLJNXWUBQRMDF-UHFFFAOYSA-N 299.370 4.649 0 40 CJAB biogenic Cn1c2ccccc2n2cc(-c3ccc4ccccc4c3)nc12 4114771 USFAHHOHVWRTET-UHFFFAOYSA-N 297.361 4.646 0 40 CJAB Cc1ccc(NC(=O)c2ccc(C)c(Cl)c2)cc1Cl 5795287 GPSLHEFLEGZDHW-UHFFFAOYSA-N 294.181 4.863 0 40 CJAB CC(C)(C)CC(=O)Nc1ccc(-c2ccccc2)cc1 7765966 VRINHALAQLSCDS-UHFFFAOYSA-N 267.372 4.728 0 40 CJAB Cc1cccc(N[C@H](C)c2nnc(-c3cccs3)o2)c1C 8746841 AIVUOGWXJBXVLY-GFCCVEGCSA-N 299.399 4.588 0 40 CJAB Cc1c(-c2csc(NC3CC3)n2)sc2ccccc12 9365618 MVBCVTUWHLSNNS-UHFFFAOYSA-N 286.425 4.908 0 40 CJAB CC[C@@H](C)Nc1ncnc2scc(-c3ccc(C)cc3)c12 12614170 PCJPAUFFPZKFDB-GFCCVEGCSA-N 297.427 4.877 0 40 CJAB Cc1cc(Br)ccc1NCc1ccc(F)cc1 19905561 JFWOGUAIMJQUCN-UHFFFAOYSA-N 294.167 4.509 0 40 CJAB Cc1ccc(C)c(-c2nc(Nc3ccccn3)sc2C)c1 23625523 ATTTYLJWBVJAFK-UHFFFAOYSA-N 295.411 4.874 0 40 CJAB COc1c(C)cc(C(=O)c2ccc(C(C)(C)C)cc2)cc1C 43210144 XYKLIFZCYORDII-UHFFFAOYSA-N 296.410 4.841 0 40 CJAB Cc1ccc(CN[C@@H]2CCCCc3ccccc32)s1 50225150 YKUTVGFQRPCAQD-QGZVFWFLSA-N 271.429 4.614 0 40 CJAB Cc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1 62536358 XUJBRJKUPYQZGM-UHFFFAOYSA-N 251.329 4.927 0 40 CJAB Cc1nc2ccc(Cl)cc2c(Cl)c1C(C)C 71084736 OOZCTRCAWXUUSA-UHFFFAOYSA-N 254.160 4.973 0 40 CJAB Cc1ccc(C(=O)N[C@@H](CC(C)C)c2ccccc2)cc1C 223352375 BYSJGGPMHIRNSE-IBGZPJMESA-N 295.426 4.821 0 40 CJAB CCCC(CCC)C(=O)c1cc(OC)ccc1Cl 575360608 MXEOWQZOAQBPMK-UHFFFAOYSA-N 268.784 4.748 0 40 CJAB CCC(C)(C)Nc1c(-c2ccc(F)cc2)nc2ccccn12 413680 BFBYCDVZQAFATN-UHFFFAOYSA-N 297.377 4.741 0 40 CJAB Cc1ccc(C)c(C(=O)Nc2ccc(Cl)cc2Cl)c1 514752 UJPZYHHUAXWQAQ-UHFFFAOYSA-N 294.181 4.863 0 40 CJAB O=C1Nc2ccccc2C1=C(c1ccccc1)c1ccccc1 3847549 YOQYGLCRRGPIFL-UHFFFAOYSA-N 297.357 4.598 0 40 CJAB biogenic O=C(CCC1CCCCC1)N[C@@H]1CCCc2ccccc21 6232056 DRKPSBFDYZKXBK-GOSISDBHSA-N 285.431 4.541 0 40 CJAB CCCn1c2ccccc2n2cc(-c3ccc(F)cc3)nc12 8462577 VTDAIFBYDCBNDU-UHFFFAOYSA-N 293.345 4.505 0 40 CJAB Cc1cccc(C(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)c1 10111778 ZDXUEVXCXPTRLH-OAHLLOKOSA-N 295.426 4.784 0 40 CJAB O=C(Nc1ccc2ccccc2c1)c1ccc(Cl)cc1F 14263056 CBDUEVHBXUHGDQ-UHFFFAOYSA-N 299.732 4.885 0 40 CJAB Cc1ccc(NC(=O)NC2CCCCCCC2)cc1C 15934152 SSMDGPGYHXIUGB-UHFFFAOYSA-N 274.408 4.538 0 40 CJAB Brc1ccc2ccc(-c3ccccc3)nc2c1 44699838 QRUXWUPPMOLJKM-UHFFFAOYSA-N 284.156 4.664 0 40 CJAB in-vitro c1ccc(-c2ccc3oc(-c4ccncc4)nc3c2)cc1 73638683 ZYEXCOMKLZORMG-UHFFFAOYSA-N 272.307 4.557 0 40 CJAB CCN(c1ccccc1)c1cccc(Br)c1 95915536 MWJBIIHVIGGNJV-UHFFFAOYSA-N 276.177 4.607 0 40 CJAB COc1cc(F)c(F)cc1C(=O)C[C@@H](C)CC(C)(C)C 575358303 QYWRZIAVMJUBNR-SNVBAGLBSA-N 284.346 4.619 0 40 CJAB CN(C)Cc1ccc(Sc2ccccc2Cl)cc1 346569 SQNHNCOJDFEKJL-UHFFFAOYSA-N 277.820 4.553 0 40 CJAB CSc1ccccc1CCC(=O)c1ccc(C)c(C)c1 2516617 JWKWDGVSKJIMMU-UHFFFAOYSA-N 284.424 4.841 0 40 CJAB Fc1ccc2nc(Nc3ccc(Cl)cc3)sc2c1 4137787 AGORJZPLOXPETN-UHFFFAOYSA-N 278.739 4.832 0 40 CJAB Cc1ccc2c(c1)C(=O)c1cnc(/C=C/c3ccccc3)cc1-2 4416022 MFHPSWFRLMLUOB-CMDGGOBGSA-N 297.357 4.772 0 40 CJAB Cc1ccc(C)c(NC(=S)Nc2ccc(C)c(F)c2)c1 6965452 HMVFEPUWBCREMP-UHFFFAOYSA-N 288.391 4.560 0 40 CJAB CC(C)=CC(=O)N[C@@H](c1ccccc1)c1ccc(Cl)cc1 12869780 PZOBQJWKGLTYOB-SFHVURJKSA-N 299.801 4.512 0 40 CJAB C[C@@H](Nc1ccccc1Br)c1cccs1 19922644 UCJXMBHBJLZWTE-SECBINFHSA-N 282.206 4.684 0 40 CJAB O=C(Nc1ccc(SC2CCCC2)cc1)C1CCCC1 30183733 RFHPBRHEJOEGEV-UHFFFAOYSA-N 289.444 4.850 0 40 CJAB c1ccc(-c2nnc(-c3ccccc3)c3ccccc23)cc1 38337589 VKESBMWUAJUZPK-UHFFFAOYSA-N 282.346 4.964 0 40 CJAB Cc1cc(Cc2ccc(C(F)(F)F)cc2)c(C)s1 66054585 PXNRSYKOHWZGSK-UHFFFAOYSA-N 270.319 4.975 0 40 CJAB CCCCn1c(C)c(C=O)c2cc(O[C@@H](C)CC)ccc21 223754892 ZVCZAFSBVDZHOC-ZDUSSCGKSA-N 287.403 4.740 0 40 CJAB CNc1cc(C)c2oc(-c3ccc(C(C)C)cc3)nc2c1 226270143 RNVOYNDNFLXOJK-UHFFFAOYSA-N 280.371 4.968 0 40 CJAB Cc1ccc(C)c(C(=O)CCc2nc3ccccc3s2)c1 409206505 KIMTWFRQHHKGNJ-UHFFFAOYSA-N 295.407 4.729 0 40 CJAB Cc1ccc2nc(-c3ccccc3)c(NC(C)(C)C)n2c1 412135 BGOCJSIYPFNKAJ-UHFFFAOYSA-N 279.387 4.520 0 40 CJAB CCCOc1cc2c(cc1C(C)(C)c1ccccc1)OCO2 1581532 YLYYPVRRJSMZKQ-UHFFFAOYSA-N 298.382 4.530 0 40 CJAB C[C@H](c1ccc2ccccc2c1)c1ccccc1C(=O)O 1722274 VGPUVBCHZSXLPG-CYBMUJFWSA-N 276.335 4.690 0 40 CJAB in-vitro CC(C)c1ccc(CN[C@H](C)c2ccccc2)cc1 4267249 QSEFPIINCQMDAV-OAHLLOKOSA-N 253.389 4.661 0 40 CJAB Clc1ccccc1CCc1cc(-c2ccccc2)n[nH]1 4880036 ZJDUXKYOJDLSHQ-UHFFFAOYSA-N 282.774 4.515 0 40 CJAB CSc1cc(CC(C)(C)C)c2cc(N(C)C)ccc2n1 5383623 XDIQYZUDWXYMIZ-UHFFFAOYSA-N 288.460 4.611 0 40 CJAB Cc1cc(C)c(NC(=O)Nc2ccc(C)c(C)c2)c(C)c1 51354127 RIUUAQHFCDMPGR-UHFFFAOYSA-N 282.387 4.873 0 40 CJAB Fc1cc(-n2ccc3ccccc32)ccc1Br 95915952 SJWBDGMZMNVVKT-UHFFFAOYSA-N 290.135 4.532 0 40 CJAB Cc1ccc(C)c(CS[C@H](C)c2nccs2)c1 96010432 PUTKCDBWJAZHTQ-GFCCVEGCSA-N 263.431 4.754 0 40 CJAB COc1ccc(-c2ccc(-c3ccc(OC)cc3)o2)cc1 196541550 LHVKAWQNVMYHNZ-UHFFFAOYSA-N 280.323 4.631 0 40 CJAB biogenic C[C@H]1CC(C)(C)N(C(=O)c2ccccc2)c2ccccc21 484440 HWLPQDNWJADAHR-AWEZNQCLSA-N 279.383 4.619 0 40 CJAB Clc1ccc(-c2csc3c(Cl)ncnc23)cc1 2541403 MATKJCHDNFGCKJ-UHFFFAOYSA-N 281.167 4.665 0 40 CJAB Cc1ccc(NC(=O)C2(c3cccc(F)c3)CCCC2)cc1 2633993 FFDZFPBOULAPPG-UHFFFAOYSA-N 297.373 4.585 0 40 CJAB CCSc1ccc([C@@H](O)c2ccc(Cl)cc2)cc1 4242457 LMJCHTBUTYULDI-HNNXBMFYSA-N 278.804 4.534 0 40 CJAB COc1cccc2ccc(/C=C/c3ccc(F)cc3)nc12 13361870 WAYNZASESUHRRR-YRNVUSSQSA-N 279.314 4.553 0 40 CJAB CCc1ccc(-c2nc3cc(C)c(C)cc3o2)cc1 73639622 PHLQMRBVCYEIRT-UHFFFAOYSA-N 251.329 4.674 0 40 CJAB C[C@H](Nc1nc(-c2ccsc2)nc2ccccc12)C1CC1 84636420 DIIAJAFGBNCTGM-NSHDSACASA-N 295.411 4.569 0 40 CJAB CCCCN1CCCC[C@H]1c1cccnc1N[C@H](C)CC 108368551 VDYYGFWFOWPMKA-WBVHZDCISA-N 289.467 4.619 0 40 CJAB Cc1ccc(CCC(=O)NC(C)(C)CC(C)(C)C)cc1C 225107503 CWSVJGMANGGCIR-UHFFFAOYSA-N 289.463 4.567 0 40 CJAB CCCC(CCC)C(=O)c1cc(F)c(F)c(F)c1 382698171 MEDASCNPDMVTDJ-UHFFFAOYSA-N 258.283 4.503 0 40 CJAB CC[C@H](C)Cn1c(-c2ccc(OC)cc2)nc2ccccc21 1473072 NYGYLARQUDBCOF-AWEZNQCLSA-N 294.398 4.758 0 40 CJAB CCCCCC[C@H]1C[C@H]1C(=O)Nc1ccc(C)cc1C 3155836 KNKUAMYLUYFBHJ-JKSUJKDBSA-N 273.420 4.848 0 40 CJAB CCCn1c([C@@H](C)Oc2cccc(C)c2)nc2ccccc21 6753142 JBNCUWHTJMQLHM-OAHLLOKOSA-N 294.398 4.895 0 40 CJAB Cc1ccccc1C(=O)OCc1ccc(Cl)c(Cl)c1 8571005 LDDARPIHUFDMSY-UHFFFAOYSA-N 295.165 4.659 0 40 CJAB CCc1ccc(Nc2nnc(-c3ccccc3)s2)cc1 12739694 YHEABULENZEYEC-UHFFFAOYSA-N 281.384 4.511 0 40 CJAB Cc1cc(C)cc(NC(=S)N[C@H](C)c2ccccc2C)c1 16241022 KKBQHAOEBCBZIK-OAHLLOKOSA-N 298.455 4.659 0 40 CJAB Cc1ccc(-c2csc(Cc3csc(C)n3)n2)s1 26981947 XIYGSNPDKOBDCS-UHFFFAOYSA-N 292.454 4.536 0 40 CJAB CCCCN1CCC[C@@H]1c1ccc(SC(C)C)nc1 72217486 FQZYFONOONVRLC-OAHLLOKOSA-N 278.465 4.519 0 40 CJAB CC[C@@H](C(=O)c1cccc(F)c1Cl)c1ccccc1 575361561 QYKJWWXONMYMKB-GFCCVEGCSA-N 276.738 4.856 0 40 CJAB Cc1c(C(=O)C2CCC2)sc2ccc(Cl)cc12 575362152 INNLFWVPVHMYQA-UHFFFAOYSA-N 264.777 4.846 0 40 CJAB Cc1cccc2nc(-c3ccccc3)c(NC(C)(C)C)n12 320156 JSYCHNPEHOKLPS-UHFFFAOYSA-N 279.387 4.520 0 40 CJAB Cc1ccc2c(c1)C=C[C@]1(O2)N(C)c2ccccc2C1(C)C 1089826 GPBWYYHXKJCEFA-HXUWFJFHSA-N 291.394 4.525 0 40 CJAB Cc1cccc(C)c1C(=O)CCc1cccc(Cl)c1 2517236 YEQDHSQSVWECJK-UHFFFAOYSA-N 272.775 4.772 0 40 CJAB Cc1ccc(NC(=O)CCc2ccccc2Cl)cc1C 3335711 YGQMFNDTQJVKHT-UHFFFAOYSA-N 287.790 4.528 0 40 CJAB CC(C)N[C@H]1C[C@@H]2CCCC[C@@H]2C[C@@H]1c1ccccc1 5432319 JYHJKXHYDLGXFP-HCXYKTFWSA-N 271.448 4.737 0 40 CJAB Cc1cccc(C(=O)Sc2ccc(Cl)cc2)c1 6034683 BVMSQICDFZVFSH-UHFFFAOYSA-N 262.761 4.581 0 40 CJAB CCc1cccc(CC)c1NC(=O)CCc1ccc(C)cc1 10433835 ZIHMGTILAHWSPS-UHFFFAOYSA-N 295.426 4.691 0 40 CJAB COc1ccc(C(C)=O)cc1-c1cccc(C(F)(F)F)c1 12879625 SNJLTSWPCHPXRC-UHFFFAOYSA-N 294.272 4.584 0 40 CJAB CCOC(=O)/C=C(C)\C=C\C1=C(C)CCCC1(C)C 17148421 DNGMNNGDXRUXFV-FWIFIWDMSA-N 262.393 4.579 0 40 CJAB Cc1ccsc1C(=O)N[C@H](C)c1ccc(C(C)C)cc1 31249389 XEMXHDMFBKRPCW-CYBMUJFWSA-N 287.428 4.671 0 40 CJAB Cc1cccc(-c2nc3c(Cl)cccc3s2)c1 45920849 FCVADOJKGGIRFI-UHFFFAOYSA-N 259.761 4.925 0 40 CJAB Cc1ccc2c(c1)C1c3ccccc3C2c2ccccc21 49950974 ZLGCDLHGOBFHFH-UHFFFAOYSA-N 268.359 4.982 0 40 CJAB Cc1ccc2nc(-c3ccc(C(F)(F)F)cc3)[nH]c2c1 72265835 AKPBEYXPDVHVAQ-UHFFFAOYSA-N 276.261 4.557 0 40 CJAB CC(C)c1ccccc1NC(=O)C(C)(C)c1ccccc1 75496705 ZSTCILDKHJRPAM-UHFFFAOYSA-N 281.399 4.726 0 40 CJAB Cc1cccc(C(=O)c2c(Cl)cccc2Cl)c1 95917181 MCIGXJHTOQXLSM-UHFFFAOYSA-N 265.139 4.533 0 40 CJAB CC[C@H](C(=O)c1cccc(Cl)c1)c1ccccc1 164332149 TXOHBDBINZGOED-HNNXBMFYSA-N 258.748 4.717 0 40 CJAB CC(C)(C)c1ccc(/C=C/C(=O)NCC2=CCCCC2)cc1 223383517 YOKRZJHTZBRRMC-SDNWHVSQSA-N 297.442 4.614 0 40 CJAB O=C(Cc1cccs1)c1ccccc1-c1ccccc1 575357359 ASGYHSARMLFPDS-UHFFFAOYSA-N 278.376 4.841 0 40 CJAB S=c1[nH]nc(-c2cccc(Cl)c2)n1C1CCCCC1 71583 LEIRENIKKZDFIG-UHFFFAOYSA-N 293.823 4.766 0 40 CJAB C/C(=C\c1ccccc1)[C@H](C)OC(=O)Nc1ccccc1 343719 KRJHZOAKQJDFOU-BUYIWHAFSA-N 281.355 4.727 0 40 CJAB Cc1ccc(N[C@@H](c2ccc(F)cc2)[C@H]2CCCC2=O)cc1 4357808 LXMXFNJBWAQMDH-HKUYNNGSSA-N 297.373 4.657 0 40 CJAB CC(C)CNCc1ccc(-c2cc(Cl)cc(Cl)c2)o1 6883616 IJAHLRLGXJYZKT-UHFFFAOYSA-N 298.213 4.999 0 40 CJAB CC[C@H](C)c1ccc(NC(=S)Nc2ccc(C)cn2)cc1 6940086 COMZYCLCJDYKTQ-ZDUSSCGKSA-N 299.443 4.712 0 40 CJAB Cc1cc(NC2CCCCC2)c2cc(Cl)ccc2n1 7997074 JLZILDMNRXILSZ-UHFFFAOYSA-N 274.795 4.941 0 40 CJAB O=Cc1cccn1-c1ccc(Oc2cccc(Cl)c2)cc1 8701934 HEUCHQYMPQCUJF-UHFFFAOYSA-N 297.741 4.736 0 40 CJAB Cc1ccc(NC(=O)CCc2ccc(C(C)C)cc2)cc1 10332250 MIIBKRSKAJTITF-UHFFFAOYSA-N 281.399 4.690 0 40 CJAB C[C@H](Nc1ccc(Cl)c(Cl)c1)c1ccncc1 13220759 DASPUAXJMCSULV-VIFPVBQESA-N 267.159 4.562 0 40 CJAB CC[C@H](C)c1ccc(OCCC2CCNCC2)c(Cl)c1 42770801 DQINBQUOHIYMPT-ZDUSSCGKSA-N 295.854 4.622 0 40 CJAB FC(F)(F)c1cc(C2CC2)cc(C(F)(F)F)c1 143289294 IMPQXZRIHTWRBI-UHFFFAOYSA-N 254.173 4.602 0 40 CJAB C[C@H](CC(=O)c1cccc(Cl)c1)CC(C)(C)C 164334262 FSQQLRMOPVALAP-LLVKDONJSA-N 252.785 4.985 0 40 CJAB Cc1ccc(C(=O)C[C@@H](C)CC(C)(C)C)cc1F 224064564 ODXRUXRORVJBPG-LLVKDONJSA-N 250.357 4.779 0 40 CJAB FC(F)=C(F)CCSc1nc2ccccc2s1 1389697 UESPPBXGEOHJOM-UHFFFAOYSA-N 275.320 4.856 0 40 CJAB O=C(OCc1ccccc1)Oc1ccc2ccccc2c1 1874235 XEADQPXELJVMIT-UHFFFAOYSA-N 278.307 4.555 0 40 CJAB S=c1nc(Nc2ccc(Cl)cc2)c2ccccc2[nH]1 3851500 KIJNNPFNTXYIRQ-UHFFFAOYSA-N 287.775 4.689 0 40 CJAB C[C@]12CC[C@@H]3[C@@H](CC[C@H]4CC=CC[C@@]43C)[C@H]1CCC2=O 4025339 ISJVDMWNISUFRJ-GZXFCSGKSA-N 272.432 4.764 0 40 CJAB biogenic Clc1ccccc1CNCc1cccc2ccccc12 6000249 DTTYRUBRTZWHHT-UHFFFAOYSA-N 281.786 4.783 0 40 CJAB CC[C@@H](CNc1c(C)cc(C)cc1C)Oc1ccccc1 19737716 STFHJGOJAJGHFB-KRWDZBQOSA-N 283.415 4.881 0 40 CJAB Cc1ccc(-c2c[nH]c(=S)n2-c2ccccc2C)cc1 26423013 MWHBYMZTSFCHQI-UHFFFAOYSA-N 280.396 4.819 0 40 CJAB Clc1cccc(-c2csc(Nc3ccccn3)n2)c1 67321908 VCURSLAHBLAKJE-UHFFFAOYSA-N 287.775 4.602 0 40 CJAB Cc1ccc(C)c(-c2nc3cc(Cl)ccc3o2)c1 73639643 GXCSHKCQQYETLW-UHFFFAOYSA-N 257.720 4.765 0 40 CJAB CSc1nc2ccc(C)cc2cc1Cc1ccccc1 90557038 DTJNXVIXUOEYIF-UHFFFAOYSA-N 279.408 4.856 0 40 CJAB CNc1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1 226271505 VRAZYBVALFEYEG-UHFFFAOYSA-N 293.153 4.843 0 40 CJAB CCN1C(=O)/C(=C\c2ccc(C(C)C)cc2)c2ccccc21 409111439 CHICTWPRRUIEAZ-AQTBWJFISA-N 291.394 4.717 0 40 CJAB Brc1ccc(CSc2ccsc2)cc1 329997 UHELKLLISUICNP-UHFFFAOYSA-N 285.231 4.803 0 40 CJAB CC(C)(C)Oc1c(F)c(F)c(OC(C)(C)C)c(F)c1F 2539794 MPMWFMRRLDGGDN-UHFFFAOYSA-N 294.288 4.598 0 40 CJAB in-vitro O=C(Nc1ccc(Cl)cc1)c1ccc(C(F)(F)F)cc1 3200931 FIYRJTNBJGDRHR-UHFFFAOYSA-N 299.679 4.611 0 40 CJAB CC(C)c1ccc2c(c1)CC[C@H]1[C@]2(C)CCC[C@@]1(C)CO 4403819 WSKGRAGZAQRSED-HSALFYBXSA-N 286.459 4.813 0 40 CJAB biogenic,in-vitro CSc1nc2ccc(Cl)cc2c(C)c1-n1cccc1 6389874 IXAGLUGQDGWRBR-UHFFFAOYSA-N 288.803 4.709 0 40 CJAB CC[C@@H](C)NCc1ccc(-c2cccc(Cl)c2C)o1 7539022 OYTDLYDXZMLLJY-LLVKDONJSA-N 277.795 4.797 0 40 CJAB O=Cc1ccc(Oc2ccc(Cl)cc2)cc1Cl 26509360 JKVIBNRINHGDQX-UHFFFAOYSA-N 267.111 4.598 0 40 CJAB in-vitro CC(C)(C)CC(C)(C)c1ccc(O[C@@H]2CCCNC2)cc1 42782866 IVRZLULHTVIYHD-QGZVFWFLSA-N 289.463 4.531 0 40 CJAB Cc1ccc(-c2nc(Nc3ccc(C)cn3)sc2C)cc1 67321994 SQYBPNVVKJPRFQ-UHFFFAOYSA-N 295.411 4.874 0 40 CJAB Brc1ccc(CSc2ccccc2)cc1 70130592 UREFTBXLBXYWNO-UHFFFAOYSA-N 279.202 4.741 0 40 CJAB Cc1ccc(F)cc1C(=O)c1cc(Cl)cc(Cl)c1 95917028 DTANJVPNLBFADZ-UHFFFAOYSA-N 283.129 4.672 0 40 CJAB C[C@@]12CCC[C@H]1[C@H]1[C@H](CC2)[C@@]2(C)CCCC[C@@H]2C[C@H]1O 118927710 GUCUXPJTVXMEKL-FPNLOETNSA-N 276.464 4.780 0 40 CJAB CCCCSCCn1cccc1-c1cccs1 5420833 UWIGOWRVSPRIFK-UHFFFAOYSA-N 265.447 4.750 0 40 CJAB CC(C)c1ccccc1NC(=O)c1ccc2c(c1)CCCC2 8060797 MMVWILMELPXRTH-UHFFFAOYSA-N 293.410 4.941 0 40 CJAB Cc1ccsc1C(=O)Nc1ccccc1C(C)(C)C 15301989 QUZKCMCGICFWST-UHFFFAOYSA-N 273.401 4.606 0 40 CJAB Cc1ccc(NC(=S)Nc2ccc3c(c2)CCC3)c(C)c1 17024122 PXNMCGLUIWFKEN-UHFFFAOYSA-N 296.439 4.601 0 40 CJAB CC(C)c1ccc(O[C@@H](C)CNc2ccccc2)cc1 19738110 RWEDKIFTTVHXHC-HNNXBMFYSA-N 269.388 4.689 0 40 CJAB CC(C)(C)c1ccc(OCC[C@@H]2CCCCN2)c(Cl)c1 42771068 XGQMYCQWWGZLGT-AWEZNQCLSA-N 295.854 4.549 0 40 CJAB COc1cccc(-c2nc3c(Cl)cccc3s2)c1 45920878 RAZOMLOKXQQCRN-UHFFFAOYSA-N 275.760 4.625 0 40 CJAB COc1ccc(NC(=O)Nc2c(C)cc(C)cc2C)c(C)c1 51354580 WIGLWWHYVQYZQC-UHFFFAOYSA-N 298.386 4.573 0 40 CJAB Cc1cc2[nH]c(-c3ccccc3Cl)nc2cc1Cl 73638972 KCIPCXMOELTYNM-UHFFFAOYSA-N 277.154 4.845 0 40 CJAB CCCCCSc1cccc(C(=O)C(F)(F)F)c1 95739513 HTWNBQXFUQNJOV-UHFFFAOYSA-N 276.323 4.714 0 40 CJAB CC[C@]1(C)c2cc(C)c(C(C)=O)cc2C(C)(C)[C@H]1C 1747568 XVVKDBNRVVPPRQ-ACJLOTCBSA-N 258.405 4.793 0 40 CJAB CCC[C@H](C)OP(=O)(O[C@H](C)CCC)c1ccccc1 3086397 ZLQURVBEEVWSPF-DBIVSCPCSA-N 298.363 4.915 0 40 CJAB COc1ccc([C@@H]2CC[C@@H](c3ccccc3)C2)cc1 3135487 FYZSROOAWMBLMR-IAGOWNOFSA-N 252.357 4.747 0 40 CJAB CCCCCNC(=O)c1sc2cc(F)ccc2c1Cl 3234342 XYZJLXZXLMOMHA-UHFFFAOYSA-N 299.798 4.614 0 40 CJAB O=Nc1c(-c2ccccc2)nnc(-c2ccccc2)c1N=O 4722300 ITOFUZXGSRJQHR-UHFFFAOYSA-N 290.282 4.606 0 40 CJAB CC(C)c1ccc(NC(=O)c2ccc3c(c2)CCCC3)cc1 5404297 RHYKDILWOIXKKU-UHFFFAOYSA-N 293.410 4.941 0 40 CJAB Cc1ccc(F)c(NC(=S)Nc2cccc(C)c2C)c1 6965501 LZSBPXWYELELBN-UHFFFAOYSA-N 288.391 4.560 0 40 CJAB CCc1ccc(CN[C@H](C)C23CC4CC(CC(C4)C2)C3)cc1 8337994 CKBJBSDKTLGEIQ-HKOIMECGSA-N 297.486 4.944 0 40 CJAB Cc1cccc(NC(=O)NC2CCCCCCC2)c1C 15952162 RPQNRXDRSDRMCX-UHFFFAOYSA-N 274.408 4.538 0 40 CJAB Cc1cccc(O[C@@H](C)CNc2cc(Cl)ccc2C)c1 19738077 HIWLZRQDEFAUJM-AWEZNQCLSA-N 289.806 4.836 0 40 CJAB CCCCCCc1ccc(C(=O)c2ccc(C)nc2)cc1 45029085 YVKGPRMYWYDGBR-UHFFFAOYSA-N 281.399 4.744 0 40 CJAB Cc1cc2[nH]c(-c3ccc(Cl)cc3)nc2cc1Cl 73638958 PBJAMDQMTSKKDZ-UHFFFAOYSA-N 277.154 4.845 0 40 CJAB O=C(CCC1CCCC1)c1sccc1Br 87630260 FREFNLCYJARRRY-UHFFFAOYSA-N 287.222 4.664 0 40 CJAB Cc1c(Br)c(Cl)nc2c(Cl)cccc12 95096650 GNVHKFWYMVTQDJ-UHFFFAOYSA-N 290.975 4.613 0 40 CJAB CC1(C)CCN(C(=O)CCC2CCCC2)c2ccccc21 96193030 JBNKEVUPWPDSNJ-UHFFFAOYSA-N 285.431 4.671 0 40 CJAB Cc1cccc2cc(Cc3ccccc3)c(Cl)nc12 96675824 NKIHABQBGMODDF-UHFFFAOYSA-N 267.759 4.787 0 40 CJAB C/C(=C\C(=O)N(Cc1ccccc1)C1CCCCC1)C1CC1 97210957 IKJRBWOVZMWBFW-JQIJEIRASA-N 297.442 4.704 0 40 CJAB Fc1cc(C(F)(F)F)cc2scc(Cl)c12 228953338 ROXQYMDYYNJBRX-UHFFFAOYSA-N 254.635 4.713 0 40 CJAB FC(F)(F)c1cccc(NC2C3CC4CC(C3)CC2C4)c1 549551 RVTFESDYHMWVBF-UHFFFAOYSA-N 295.348 4.942 0 40 CJAB C[C@@]1(c2ccc3ccccc3c2)OC[C@@H](c2ccccc2)O1 1685783 OMUJNHSQLKVMCJ-VQTJNVASSA-N 290.362 4.801 0 40 CJAB CCCCc1ccc(NC(=O)/C=C/c2ccc(C)cc2)cc1 1937352 PYJBEKYEDDMWBA-NTCAYCPXSA-N 293.410 4.990 0 40 CJAB CSc1ccccc1NC(=O)C[C@@H](C)c1ccccc1 12770403 IEYDOGMTAXBFIK-CYBMUJFWSA-N 285.412 4.541 0 40 CJAB CCC(=O)c1cccc2c1N=CC1=C(O)CC(C)(C)CC1=N2 18137687 UTNPTMCGLRRCMS-UHFFFAOYSA-N 296.370 4.700 0 40 CJAB C[C@@H]1CCCC[C@@]1(c1cccs1)N1CCCCC1 34022080 DKFAAPPUYWQKKF-GDBMZVCRSA-N 263.450 4.639 0 40 CJAB Cc1cc(F)ccc1NC(=S)Nc1c(C)cccc1C 48225250 FEFWPVWFLIBFDT-UHFFFAOYSA-N 288.391 4.560 0 40 CJAB CCOc1ccccc1C(=O)c1cc(Cl)cc(Cl)c1 95916668 LWRGFALYMVCRJD-UHFFFAOYSA-N 295.165 4.623 0 40 CJAB C[C@@]12CC3CC(c4ccc(O)cc4)(C1)C[C@@](C)(C3)C2 100164501 TWSBXJSZMPALGE-KHCOKFHASA-N 256.389 4.640 0 40 CJAB CC[C@H](C)n1c(Cc2ccccc2)nc2ccccc21 1470626 LOFKWHLXFNWREG-AWEZNQCLSA-N 264.372 4.598 0 40 CJAB O=C(CCc1ccccc1)c1cccc(Cl)c1Cl 2516346 FBBQDQAKBLEFEQ-UHFFFAOYSA-N 279.166 4.809 0 40 CJAB O=C(CCc1ccc(Cl)cc1)c1cc(F)cc(Cl)c1 2517300 QFLMSFLQHLEOFO-UHFFFAOYSA-N 297.156 4.948 0 40 CJAB Cc1c(N)cccc1-c1nc2cc(C(C)C)ccc2o1 5612587 GYENIIZQFKGFQT-UHFFFAOYSA-N 266.344 4.509 0 40 CJAB c1ccc2cc(Oc3ncnc4sccc34)ccc2c1 6252943 JWBNVADZSCDZLW-UHFFFAOYSA-N 278.336 4.637 0 40 CJAB CC[C@@H](C)c1ccc(Oc2cc(C)ccc2N)cc1 14629786 FIDUJCPMGCNJPO-CYBMUJFWSA-N 255.361 4.883 0 40 CJAB Oc1ccc([C@H](c2ccccc2)c2cccs2)cc1 22113345 AMBISNSFKQKTAN-KRWDZBQOSA-N 266.365 4.634 0 40 CJAB Brc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 55107272 KCZDTZZRNNRKQE-UHFFFAOYSA-N 291.232 4.917 0 40 CJAB CCCC[C@@H](CC)CNC(=O)Nc1c(C)cccc1C 58466517 IWGRMMVJQQBTJU-OAHLLOKOSA-N 276.424 4.641 0 40 CJAB CCCCN1CCCC[C@H]1c1cccnc1N[C@@H](C)CC 72213436 VDYYGFWFOWPMKA-RDJZCZTQSA-N 289.467 4.619 0 40 CJAB Cc1cccc(-c2nc3cc(-n4cccc4)ccc3o2)c1 226246397 JUCMBCUGISSOBV-UHFFFAOYSA-N 274.323 4.594 0 40 CJAB C[C@@H](CC(=O)c1cccc(OC(F)F)c1)CC(C)(C)C 575360725 LFWDZLSXYQIRNN-NSHDSACASA-N 284.346 4.933 0 40 CJAB CCc1cccc(NC(=O)c2ccc(C(C)C)cc2)c1 3325842 TWFSPJUOEWUTOV-UHFFFAOYSA-N 267.372 4.625 0 40 CJAB CC(C)[C@H]1CC[C@H](C)C[C@H]1O[P@](C)(=O)c1ccccc1 5376359 ZNQDMJRMEZAERY-MCNSXXNHSA-N 294.375 4.697 0 40 CJAB CCCCc1ccc(C(=O)c2ccc(F)cc2F)cc1 37355162 JEMURYMYZMQRMX-UHFFFAOYSA-N 274.310 4.538 0 40 CJAB Cc1cccc(C(=O)Oc2ccc(-c3ccccc3)cc2)c1 49983468 VYSBBHOJVYYBGX-UHFFFAOYSA-N 288.346 4.881 0 40 CJAB c1ccc2oc(Nc3ccc(N4CCCCC4)cc3)nc2c1 84600451 JMGPRYUFRIVMJL-UHFFFAOYSA-N 293.370 4.562 0 40 CJAB CC(C)Oc1cccc(-c2cccc(Br)c2)c1 95728122 CZYGEYFUWBNXPX-UHFFFAOYSA-N 291.188 4.903 0 40 CJAB CCCC(CCC)C(=O)c1ccc(Cl)c(OC)c1 167954464 JPDHJABKPUHKAZ-UHFFFAOYSA-N 268.784 4.748 0 40 CJAB Cc1ccc(-c2nc3ccc(-n4cccc4)cc3o2)c(C)c1 216740000 KHOYKATZEQUSCN-UHFFFAOYSA-N 288.350 4.902 0 40 CJAB C(=C1\c2ccccc2-c2ncccc21)\c1ccccc1 970454 PXURFKLZUIFPSQ-QGOAFFKASA-N 255.320 4.651 0 40 CJAB CC(C)(C)C(=O)CC(c1ccccc1)c1ccccc1 1596364 XBGGFYAMBLXNTI-UHFFFAOYSA-N 266.384 4.824 0 40 CJAB C[C@@H](C1CC1)N(C(=O)/C=C/c1ccccc1)c1ccccc1 3135461 XAMGWZXFRJNZST-STTHAQSSSA-N 291.394 4.532 0 40 CJAB CCCCOCCOC(=O)CCCCCC1CCCCC1 4410830 QPFMILHDQUFBAA-UHFFFAOYSA-N 298.467 4.877 0 40 CJAB Cc1ccc(-c2csc3ncnc(NCC(C)C)c23)cc1 12614187 XYMPSMGIRRNAME-UHFFFAOYSA-N 297.427 4.735 0 40 CJAB Cc1cccc(O[C@H](C)c2nc3cc(C)c(C)cc3[nH]2)c1 33004159 LJIWAIZUZBSNLF-CQSZACIVSA-N 280.371 4.628 0 40 CJAB CCCN1CCC[C@@H]1c1ccc(Sc2ccccc2)nc1 72217602 TYPOBXNGOHKUPK-QGZVFWFLSA-N 298.455 4.780 0 40 CJAB CC(C)c1ccc(NCc2cccnc2)c(C(F)(F)F)c1 199555997 GWSAMRSBYGFXBS-UHFFFAOYSA-N 294.320 4.836 0 40 CJAB COc1ccc(Cl)c(C(=O)C[C@H](C)CC(C)(C)C)c1 575360999 ZQKAKYBLYYLAPY-NSHDSACASA-N 282.811 4.994 0 40 CJAB C[C@H](CC(=O)c1ccccc1OC(F)F)CC(C)(C)C 575361373 ZGQODHPDFDGUNL-LLVKDONJSA-N 284.346 4.933 0 40 CJAB CCc1cccc(NC(=O)c2cc(Cl)ccc2Cl)c1 3352724 CRWNPEUEILXARX-UHFFFAOYSA-N 294.181 4.808 0 40 CJAB C[C@@H](Sc1nc2ccccc2s1)C(=O)c1ccccc1 3503877 JBLQTRQHLWUGQA-LLVKDONJSA-N 299.420 4.660 0 40 CJAB CCCCOc1cccc(C(=O)Nc2cccc(C)c2C)c1 4776854 GPJBNTROWVJQHY-UHFFFAOYSA-N 297.398 4.735 0 40 CJAB C[C@H](CC12CC3CC(CC(C3)C1)C2)NCc1ccccc1 6442874 DTMWDBKFHSFBDO-AYAHVVACSA-N 283.459 4.771 0 40 CJAB CCOc1cc(/C=C/c2ccc3ccccc3n2)ccc1O 7586809 NQHITEMMAZYJTE-JXMROGBWSA-N 291.350 4.510 0 40 CJAB Cc1cccc(N[C@@H](C)c2nnc(-c3cccc(C)c3)o2)c1 9603001 YTXHXKOFRRYXPG-AWEZNQCLSA-N 293.370 4.527 0 40 CJAB Cc1ccccc1CN[C@@H](C)C12CC3CC(CC(C3)C1)C2 16362673 BVPIBDJWPQVWCW-CCLIWJKGSA-N 283.459 4.690 0 40 CJAB Cc1ccccc1Nc1nc2c(s1)CCc1ccccc1-2 38710968 GDGUMWKETDJKPN-UHFFFAOYSA-N 292.407 4.961 0 40 CJAB Cc1c(F)cccc1NC(=O)Nc1cccc(Cl)c1F 51354540 GEFBTUQBBWPOTJ-UHFFFAOYSA-N 296.704 4.571 0 40 CJAB COc1ccc(-c2nc3cc(C)c(C)cc3[nH]2)cc1Cl 70461593 INUYWMBFBWWMFT-UHFFFAOYSA-N 286.762 4.509 0 40 CJAB Cc1cc(Cl)ccc1C(=O)c1c(F)cccc1Cl 95916438 DNNJWLSULDWTSI-UHFFFAOYSA-N 283.129 4.672 0 40 CJAB Clc1cc(Cl)cc(Nc2nc3ccccc3o2)c1 199811417 ORMFITUXSCBNKI-UHFFFAOYSA-N 279.126 4.878 0 40 CJAB C/C=C\CP(=O)(Oc1ccccc1)Oc1ccccc1 209752338 CQLVMWXIXPXXTD-IHWYPQMZSA-N 288.283 4.914 0 40 CJAB CC(C)(C)OC(=O)CC(c1ccccc1)c1ccccc1 1600225 YCCNXDYQSTZKFU-UHFFFAOYSA-N 282.383 4.550 0 40 CJAB C[C@H](CC1c2ccccc2CCc2ccccc21)CN(C)C 1678302 ALELTFCQZDXAMQ-MRXNPFEDSA-N 293.454 4.505 0 40 CJAB world O=Cc1cc2ccccc2nc1Sc1ccc(Cl)cc1 2656557 SNDISBPRFZONEZ-UHFFFAOYSA-N 299.782 4.852 0 40 CJAB C[C@H]1O[C@H]2c3cccc4cccc(c34)[C@H]2N1c1ccccc1 4661588 IOLVBAMCRSDABM-GBLZOACLSA-N 287.362 4.818 0 40 CJAB Cc1ccc(C(=O)Nc2cccc(Cl)c2C)cc1Cl 5795314 OSMLXTSMCRZBPA-UHFFFAOYSA-N 294.181 4.863 0 40 CJAB Cc1cccc(NC(=O)C2(c3cccs3)CCCC2)c1C 12157826 KBIJLTRXKDCXRG-UHFFFAOYSA-N 299.439 4.815 0 40 CJAB Cc1cccc(NC(=S)Nc2cccc(C(C)C)c2)c1 16243489 MMJGXXJOTRHKAY-UHFFFAOYSA-N 284.428 4.927 0 40 CJAB O=C(Nc1ccccc1S)Nc1cccc2ccccc12 16544997 OYEXUPREXUDZOH-UHFFFAOYSA-N 294.379 4.773 0 40 CJAB CCc1cccc(CC)c1NC(=O)CCc1ccc(F)cc1 18116784 GJCLEHRHUPZBFY-UHFFFAOYSA-N 299.389 4.522 0 40 CJAB CCc1ccc(-c2nc3cccc4cccc([nH]2)c43)cc1 169971638 IILGSQYDUBKELA-UHFFFAOYSA-N 272.351 4.946 0 40 CJAB c1ccc(-c2cc(-c3cc4ccccc4o3)on2)cc1 216698290 SEMMXSYUABEOGX-UHFFFAOYSA-N 261.280 4.755 0 40 CJAB Cc1ccc2[nH]c(-c3ccc4c5c(cccc35)CC4)nc2c1 226296183 XOXFORVOZTWEGF-UHFFFAOYSA-N 284.362 4.790 0 40 CJAB O=C(c1cc(Cl)cc(Cl)c1Cl)C1CCC1 308792043 IRNKOJMBSPSCCW-UHFFFAOYSA-N 263.551 4.630 0 40 CJAB Cc1ccc(C)c(NCc2cc(Cl)c(O)c(Cl)c2)c1 409119413 SKMKKUAVOFJLEN-UHFFFAOYSA-N 296.197 4.928 0 40 CJAB CC[C@@H](C(=O)c1cc(F)cc(Cl)c1)c1ccccc1 575357895 BKKFGYXZYRDPCK-OAHLLOKOSA-N 276.738 4.856 0 40 CJAB CC(C)c1ccc(I)c(C(C)C)c1 2510179 FOQSTELRKYHMFD-UHFFFAOYSA-N 288.172 4.538 0 40 CJAB CC(C)Oc1cc(-n2cccc2)c(Cl)cc1Cl 4053024 HIMMDEWJNIABNP-UHFFFAOYSA-N 270.159 4.571 0 40 CJAB Fc1ccc(-c2n[nH]c(-c3ccc(F)cc3)c2Cl)cc1 12357714 HDGPZOGOETYLPQ-UHFFFAOYSA-N 290.700 4.675 0 40 CJAB CCCCOc1ccccc1NCCc1ccccc1C 19738493 HCQOAGLZCWQZLN-UHFFFAOYSA-N 283.415 4.829 0 40 CJAB Cc1ccc(NC(=O)N[C@H](C)c2ccccc2)c(Cl)c1 40096914 BMJAQIDEWIPWFJ-GFCCVEGCSA-N 288.778 4.531 0 40 CJAB Cc1ccccc1O[C@H](C)C(=O)Nc1ccc(C(C)C)cc1 59267350 NMGLATDWTCJYKD-OAHLLOKOSA-N 297.398 4.524 0 40 CJAB Cc1cc(-c2nc(Nc3ccccn3)sc2C)ccc1F 67322017 VRDPZESNCFNSFN-UHFFFAOYSA-N 299.374 4.705 0 40 CJAB C[C@H]1[C@H]([C@H](O)CC2CCCCC2)C[C@@H]2C[C@H]1C2(C)C 953112544 DXFKYNVADLISDT-IIHMKKKESA-N 264.453 4.636 0 40 CJAB O=C(Nc1ccccc1Oc1ccccc1)C1CCCCC1 383555 KIKYIUKVBGCDEQ-UHFFFAOYSA-N 295.382 4.998 0 40 CJAB CCc1cc(=O)oc2cc(C)c3c(C(C)(C)C)coc3c12 489330 CLTZRVUBOGKDSJ-UHFFFAOYSA-N 284.355 4.708 0 40 CJAB biogenic CCCCCC1OCC2(CO1)[C@H](C)C=C(C)C[C@H]2C 2476727 FUISBEMCOIUUEM-NUWOQIAWSA-N 266.425 4.548 0 40 CJAB biogenic CSc1ccccc1CCC(=O)c1ccc(F)c(F)c1 2516637 XMMYTIBMCUYCPM-UHFFFAOYSA-N 292.350 4.502 0 40 CJAB Cc1cc(C)c(NC(=O)[C@@H]2[C@H]3CCCCC=C[C@@H]32)c(C)c1 4891181 FUGMKBRRIMVJBR-ULQDDVLXSA-N 283.415 4.543 0 40 CJAB CC(C)c1ccc(NC(=O)Nc2ccc(F)cc2F)cc1 6346912 KPCSOQAZYKWPCV-UHFFFAOYSA-N 290.313 4.732 0 40 CJAB Cc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1C 7638179 HFYSAYBKENAASR-UHFFFAOYSA-N 293.288 4.575 0 40 CJAB CC1(C)Cc2ccccc2CN1Cc1ccccc1Cl 19594080 YGBJJNGCBIYJHW-UHFFFAOYSA-N 285.818 4.677 0 40 CJAB Cc1cc(C(=O)c2cc(Cl)cc(Cl)c2)ccc1F 43210199 CFNWSJJOAWHNQP-UHFFFAOYSA-N 283.129 4.672 0 40 CJAB Cc1cc(C(=O)c2ccc(Cl)cc2Cl)ccc1F 95917016 NLXODPSXKYCOLH-UHFFFAOYSA-N 283.129 4.672 0 40 CJAB CCC[C@@H](C)NC(=O)[C@H](CC)Sc1ccc(Cl)cc1 216407085 HIMLIEHTMCIUAY-RISCZKNCSA-N 299.867 4.516 0 40 CJAB Cc1ccccc1-c1nc2cc(Cl)cc(Cl)c2[nH]1 216913041 KXWPXQPOASOQAE-UHFFFAOYSA-N 277.154 4.845 0 40 CJAB Fc1ccc(-c2csc3nc(-c4ccccc4)cn23)cc1 151507 QLGAVZMWLHQYDJ-UHFFFAOYSA-N 294.354 4.869 0 40 CJAB S=c1[nH]c2c(Cl)c(Cl)c(Cl)c(Cl)c2[nH]1 1726825 DUYKSYCMKGVVTR-UHFFFAOYSA-N 287.986 4.839 0 40 CJAB CCCCCCNCc1cccc(Cl)c1Cl 7261073 NCEBZSMMXRFCHL-UHFFFAOYSA-N 260.208 4.663 0 40 CJAB CC[C@@H](C)c1ccc(NC(=O)Nc2ccccc2F)cc1 9503491 FNHVUMJSFCTZII-GFCCVEGCSA-N 286.350 4.983 0 40 CJAB CC[C@H](C)c1ccc(Oc2ccc(N)cc2C)cc1 14630566 JSBLVRYIGLWMRD-LBPRGKRZSA-N 255.361 4.883 0 40 CJAB S=c1[nH]cc(-c2ccccc2)n1-c1ccc(Cl)cc1 26424321 FPMKAFWOKCTUNC-UHFFFAOYSA-N 286.787 4.855 0 40 CJAB CC/C=C\C/C=C\C/C=C\CCCCCC(=O)O 33822120 KBGYPXOSNDMZRV-PDBXOOCHSA-N 250.382 4.880 0 40 CJAB biogenic,in-vitro COc1ccc(Cl)cc1-c1cccc(Br)c1 84203462 SRJKFISYSGVOME-UHFFFAOYSA-N 297.579 4.778 0 40 CJAB FC(F)(F)c1cccc2cccc(Br)c12 95611730 KTNBHVJATYODNK-UHFFFAOYSA-N 275.067 4.621 0 40 CJAB C1=C[C@@]23C[C@@H](c4ccccc42)[C@H]2c4ccccc4[C@]23C=C1 104134082 VOZQBOJXCZJSGZ-LLUDDFSJSA-N 268.359 4.587 0 40 CJAB C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](F)CC[C@@]43C)[C@@H]1CCC2=O 118933673 VEIJPKLFFNQFJO-HKQXQEGQSA-N 290.422 4.856 0 40 CJAB CSc1cccc(NC(=O)c2ccc(C)cc2Cl)c1 192306434 IWOYDYMAWZXZFS-UHFFFAOYSA-N 291.803 4.623 0 40 CJAB Cc1cccc(SCc2csc(-c3ccccn3)n2)c1 520017682 AYRZBNDHXAFWME-UHFFFAOYSA-N 298.436 4.806 0 40 CJAB CCCc1ccc(OC(=O)c2cc3ccccc3o2)cc1 133181 MRTYAPKOAOAZIP-UHFFFAOYSA-N 280.323 4.605 0 40 CJAB O=C(/C=C/c1ccccc1)Nc1ccc2c3c(cccc13)CC2 1219042 DAGUGQHDMKIAPI-NTEUORMPSA-N 299.373 4.590 0 40 CJAB Nc1c(Cl)cc2c(c1Cl)Cc1cc(Cl)ccc1-2 1609903 OPIRYNFBKAAGDJ-UHFFFAOYSA-N 284.573 4.800 0 40 CJAB CCCC[C@H](CC)CNC(=O)c1ccccc1SCC 6652708 ADSMPNXCXMASJC-AWEZNQCLSA-N 293.476 4.745 0 40 CJAB CC(C)(C)CC(C)(C)NCc1cccc(Br)c1 6857414 SXPMMMDWZFSRAQ-UHFFFAOYSA-N 298.268 4.754 0 40 CJAB O=C1CCc2c(OCc3cccc4ccccc34)cccc21 10197906 NBJMBKRQZQTYCK-UHFFFAOYSA-N 288.346 4.548 0 40 CJAB Cc1cccc(OCc2ccccc2Br)c1C 70136074 OQSMLOQRDGKGEY-UHFFFAOYSA-N 291.188 4.645 0 40 CJAB C[C@]12CC=CC[C@H]1CC[C@H]1[C@H]2CC[C@@]2(C)C(=O)CC[C@H]12 253595782 ISJVDMWNISUFRJ-CWTKERLFSA-N 272.432 4.764 0 40 CJAB O=C1C[C@@H](c2cccc(Cl)c2)Sc2ccccc2N1 128486 RTNIBKIWELCLBZ-AWEZNQCLSA-N 289.787 4.516 0 40 CJAB Cc1cc(C)cc(C(=O)Nc2cccc(Cl)c2C)c1 385071 WNSOYNLTDVJFAT-UHFFFAOYSA-N 273.763 4.518 0 40 CJAB CC(C)(C)c1ccc(CSc2ccc(Cl)nn2)cc1 712202 XPKUZULKSLNSOS-UHFFFAOYSA-N 292.835 4.720 0 40 CJAB CC(=C/c1cc(C)cc(=O)o1)/C=C/c1ccc(C)c(C)c1C 17140120 ZGHSJRVWPYNXQS-DEOSACLMSA-N 294.394 4.990 0 40 CJAB O=C(c1ccc(Cl)cc1)c1c(Cl)cccc1Cl 34976641 GPZWTLYQWLKRLE-UHFFFAOYSA-N 285.557 4.878 0 40 CJAB Cc1ccc2nc(-c3ccc(C)c(C)c3)sc2c1 45923521 NMNMLXOZSURZFV-UHFFFAOYSA-N 253.370 4.889 0 40 CJAB CCc1ccc2oc(-c3ccc(F)c(Cl)c3)nc2c1 57351584 YPAKJLDTVSZMNS-UHFFFAOYSA-N 275.710 4.850 0 40 CJAB Cc1cc(-c2ccc(Br)cc2)cc(C)c1F 95740186 QKDMFIWRMWICPR-UHFFFAOYSA-N 279.152 4.872 0 40 CJAB CCN(c1ccccc1)c1cc(Br)ccc1F 95915618 WOVWNFKJIDJMSP-UHFFFAOYSA-N 294.167 4.746 0 40 CJAB CC[C@@H](C)c1ccccc1NC(=O)c1ccc(C)cc1 383652 MGXFFRIQRMBOMO-CQSZACIVSA-N 267.372 4.761 0 40 CJAB CCc1c(C)c2cc3c4c(oc3c(C)c2oc1=O)CCCC4 489127 UIVGTALSDXEIPT-UHFFFAOYSA-N 296.366 4.597 0 40 CJAB biogenic Cc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1 1507066 KHUZIPQPTPDYCW-UHFFFAOYSA-N 266.384 4.951 0 40 CJAB CCCC[C@H](CC)C(=O)Nc1c(CC)cccc1CC 2082187 LSJBAJRXHWIHDJ-INIZCTEOSA-N 275.436 4.966 0 40 CJAB CCn1/c(=N/c2ccc(Cl)cc2)ccc2ccccc21 13286453 LCCKBRGWMYZZAO-HTXNQAPBSA-N 282.774 4.547 0 40 CJAB C/C(Cl)=C/Cc1c(C)[nH]c2ccccc2c1=S 13602378 LIPZZGLSBQRWKJ-CLFYSBASSA-N 263.793 4.891 0 40 CJAB CCc1ccccc1NCc1ccc(C(C)C)cc1 19232911 XMDQWWHEWWPMGJ-UHFFFAOYSA-N 253.389 4.985 0 40 CJAB Cc1ccc(NCCOc2ccccc2C(C)(C)C)cc1 19737828 ZNWQRLJCEZYWHU-UHFFFAOYSA-N 283.415 4.783 0 40 CJAB O[C@H](c1ccccc1)c1ccc(SC2CCCCC2)nc1 72225724 GRLLYIPLUOWKFZ-GOSISDBHSA-N 299.439 4.588 0 40 CJAB C[P@@](=O)(Nc1ccc(F)c(Cl)c1)Oc1ccccc1 333546 VKQMQXVKWJTELG-IBGZPJMESA-N 299.669 4.793 0 40 CJAB O=C(Cc1ccc(-c2ccccc2)cc1)Nc1ccccc1 6790431 AXYLCOAYJVYTJP-UHFFFAOYSA-N 287.362 4.535 0 40 CJAB CCOc1ccc(CNc2cccc(Cl)c2C)cc1 21818882 XMIJRDJGARWDDH-UHFFFAOYSA-N 275.779 4.659 0 40 CJAB O=C(Nc1ccccc1SC1CCCC1)c1ccco1 25268412 SLVSQPPDJHADIF-UHFFFAOYSA-N 287.384 4.567 0 40 CJAB Cc1ccc2nc(Nc3nc4cccc(C)c4o3)sc2c1 57352864 ZXWBDNGSNHFCDJ-UHFFFAOYSA-N 295.367 4.798 0 40 CJAB Clc1cc(Cl)c2oc(-c3ccccc3)nc2c1 62540076 RPRLBQUXIINDSG-UHFFFAOYSA-N 264.111 4.802 0 40 CJAB CCCN1c2cc(Cl)c(C=O)cc2[C@@H](C)CC1(C)C 113806000 XOXWQZXAFJYKQZ-NSHDSACASA-N 279.811 4.655 0 40 CJAB Cc1ccc2oc(Cc3ccccc3C(F)(F)F)nc2c1 199796911 NYDVOCUXFFPIJE-UHFFFAOYSA-N 291.272 4.746 0 40 CJAB CNc1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1 226271491 XLYRTBNCPQJWST-UHFFFAOYSA-N 293.153 4.843 0 40 CJAB FC(F)(F)c1ccccc1-c1nc2ccccc2s1 988167 PWMCQSYGJVJXFU-UHFFFAOYSA-N 279.286 4.982 0 40 CJAB Fc1ccccc1-c1nnc(-c2cccc3ccccc23)o1 1580849 BIJYQTIVHFUDLS-UHFFFAOYSA-N 290.297 4.696 0 40 CJAB C[C@H]1CCCCN1C(=O)c1sc2ccccc2c1Cl 5723341 ULDDUWWDDMXASU-JTQLQIEISA-N 293.819 4.569 0 40 CJAB Cc1cc(C(=O)Oc2ccc3ccccc3c2)c(C)s1 6879358 ABXYGZJMOILFPZ-UHFFFAOYSA-N 282.364 4.737 0 40 CJAB Cc1sc(-c2ccsc2)nc1-c1ccc(F)cc1 8102705 FLLDCTPNNIVIDZ-UHFFFAOYSA-N 275.373 4.986 0 40 CJAB Oc1cccc2ccc(/C=C/c3cccc(Cl)c3)nc12 15016888 PBQODLLMBOBCMS-VQHVLOKHSA-N 281.742 4.764 0 40 CJAB O=C(Oc1ccc(-c2ccccc2)cc1)C1[C@H]2CCCC[C@@H]12 17994361 YSVFQFFDUCXNEI-DFNIBXOVSA-N 292.378 4.695 0 40 CJAB Cc1nc(SCc2cccc3ccccc23)oc1C 58156310 LHHYTZPRFAXYDM-UHFFFAOYSA-N 269.369 4.737 0 40 CJAB Fc1cccc(NCc2nc(-c3ccccc3)cs2)c1 61680732 DPQNWVIBLHNHIG-UHFFFAOYSA-N 284.359 4.561 0 40 CJAB CCCN1CCCC[C@@H]1c1ccc(SC(C)(C)C)nc1 72217379 BRBLJHZATKQOAZ-OAHLLOKOSA-N 292.492 4.909 0 40 CJAB Fc1c(OC(Cl)(Cl)Cl)cccc1C(F)(F)F 95215537 POTZECKZZNOUKI-UHFFFAOYSA-N 297.462 4.551 0 40 CJAB O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)Nc1ccc2ccccc2c1 102207714 XREVVWWDNFHWDU-JQFCIGGWSA-N 279.383 4.605 0 40 CJAB O=C(C[C@H]1C[C@H]2CC[C@H]1C2)Nc1ccc2ccccc2c1 102207719 XREVVWWDNFHWDU-RRQGHBQHSA-N 279.383 4.605 0 40 CJAB Cc1cc2oc(=O)cc(C)c2c2occ(-c3ccccc3)c12 489041 QYDTVPNTDXDNMF-UHFFFAOYSA-N 290.318 4.823 0 40 CJAB biogenic Cc1ccc(C)c(C(=O)CCc2ccc(C)c(C)c2)c1 2517650 GRJJJIMYBIQSRW-UHFFFAOYSA-N 266.384 4.736 0 40 CJAB CCN(C(=O)c1c(Cl)cccc1Cl)c1ccccc1 4177130 FBVIMCKSWNDLLC-UHFFFAOYSA-N 294.181 4.660 0 40 CJAB Fc1cccc(Cl)c1CNC1CCCCCCC1 7522821 KUPOLQGANXLTCZ-UHFFFAOYSA-N 269.791 4.682 0 40 CJAB CCCCCCOc1c(Cl)cc(C=O)cc1OCC 11955735 QGBBNBAUZCXAHC-UHFFFAOYSA-N 284.783 4.510 0 40 CJAB Cc1cc(Nc2ccc(F)cc2F)c2ccccc2n1 40400788 FVNFVQPPDOPACS-UHFFFAOYSA-N 270.282 4.565 0 40 CJAB Fc1ccccc1-c1nc2cc(Cl)cc(Cl)c2o1 62557915 JUHOLSUWCBXULS-UHFFFAOYSA-N 282.101 4.941 0 40 CJAB O=C(c1ccc(F)cc1Cl)c1cccc2ccccc12 70941201 DNDLLXQEQUIRNW-UHFFFAOYSA-N 284.717 4.863 0 40 CJAB CSc1ccccc1NC(=O)CCc1ccc(C)c(C)c1 222877962 CQUGDJJCTKGRKP-UHFFFAOYSA-N 299.439 4.597 0 40 CJAB Cc1ccc(C)c([C@H](C)NC(=O)c2cc(C)c(C)cc2C)c1 225648906 BLDAJSVEDBRPRX-KRWDZBQOSA-N 295.426 4.720 0 40 CJAB Cc1c(C(=O)C(C)C)sc2ccc(Cl)cc12 381006062 QJSSYIBCGXLUCB-UHFFFAOYSA-N 252.766 4.702 0 40 CJAB Cc1c(C)c(C)c(C(=O)CCc2cccc(N)c2)c(C)c1C 2574900 FZDMZWPHYLMSAU-UHFFFAOYSA-N 295.426 4.626 0 40 CJAB CCCCCOc1ccccc1CNc1ccc(OC)cc1 19737705 OEZOWIXCTDQUQW-UHFFFAOYSA-N 299.414 4.876 0 40 CJAB Cc1ccc(-c2nc3ccc(C)cc3s2)c(C)c1 73638512 FWRSSCXECKLYMI-UHFFFAOYSA-N 253.370 4.889 0 40 CJAB C[C@@H]1CN(Cc2cc(-c3cccs3)on2)c2ccccc21 84715183 QUGMCJFYADNKNB-GFCCVEGCSA-N 296.395 4.527 0 40 CJAB CC(C)(C)c1ccc2c(c1)N[C@@H](c1ccc(F)cc1)CO2 96531372 SZQSYGDPPLJALG-MRXNPFEDSA-N 285.362 4.669 0 40 CJAB CC(C)[C@@]12CC[C@](C)(O1)[C@H](OCc1ccccc1Cl)C2 100941286 QROSGHOKGFFCII-IKGGRYGDSA-N 294.822 4.593 0 40 CJAB FC(F)c1ccc2ccccc2c1Br 148806058 NHQBMKWNJOJXPZ-UHFFFAOYSA-N 257.077 4.540 0 40 CJAB CCNc1ccc2nc(-c3ccccc3Cl)oc2c1 226284233 CFZPSFMPYFMMLH-UHFFFAOYSA-N 272.735 4.580 0 40 CJAB O=C(CC1CCC1)Nc1ccc(Oc2ccccc2)cc1 135656 ZAJBQXHZCVGFCZ-UHFFFAOYSA-N 281.355 4.608 0 40 CJAB COc1ccc(-n2c(-c3ccccc3)csc2=S)cc1 180298 JKEGPQUELBNHFQ-UHFFFAOYSA-N 299.420 4.944 0 40 CJAB COc1c(Cl)cc(Cl)cc1CNc1ccc(C)cc1 576474 LWBRQLKYCUHIRU-UHFFFAOYSA-N 296.197 4.923 0 40 CJAB CCN(C(=O)Nc1c[nH]c2ccccc12)c1ccccc1C 5299919 XZDKXJCHVIICBL-UHFFFAOYSA-N 293.370 4.535 0 40 CJAB Oc1cccc(C(c2ccccc2)c2ccccc2)c1 5409881 KSEPXCIDQMXYRW-UHFFFAOYSA-N 260.336 4.572 0 40 CJAB CCCn1c(-c2ccc(Cl)cc2)nc2ccccc21 5547703 LEXNDWAEKJPZBP-UHFFFAOYSA-N 270.763 4.767 0 40 CJAB CCCC(CCC)C(=O)Nc1cccc(Br)c1 8714237 XNHMCINCTRMHAB-UHFFFAOYSA-N 298.224 4.604 0 40 CJAB O=C(Nc1ccnc(Cl)c1)Nc1cccc2ccccc12 16544999 NJHJJRAZMQIOIG-UHFFFAOYSA-N 297.745 4.532 0 40 CJAB Cc1cc(N)cc2nc(-c3cccc(Cl)c3Cl)oc12 20352365 ZBHFNWFGHWPXNB-UHFFFAOYSA-N 293.153 4.692 0 40 CJAB Cc1ccc(C)c(C(=O)c2cc(Cl)ccc2Cl)c1 37353593 FFPLESQJJKOFHN-UHFFFAOYSA-N 279.166 4.841 0 40 CJAB O=C(Sc1cccc2cccnc12)c1ccccc1Cl 1091666 YAUFCXADGAZXMK-UHFFFAOYSA-N 299.782 4.821 0 40 CJAB CC[C@@H](C)c1ccccc1NC(=O)c1ccc(Cl)nc1 2653685 XOLFYCMPGMNROL-LLVKDONJSA-N 288.778 4.501 0 40 CJAB O=C(c1ccccc1)c1cnc(-c2ccc(Cl)cc2)s1 3029460 LSFVQNRVOSBHHU-UHFFFAOYSA-N 299.782 4.695 0 40 CJAB CCCCCCNC(=O)C(c1ccccc1)c1ccccc1 3040117 VPQDKUZCSPOFPW-UHFFFAOYSA-N 295.426 4.515 0 40 CJAB CC(C)c1ccc2c(c1)CC[C@@H]1[C@](C)(CO)CCC[C@@]21C 3618271 WSKGRAGZAQRSED-AABGKKOBSA-N 286.459 4.813 0 40 CJAB biogenic C[C@H](C(=O)O)c1c(-c2ccccc2)ccc2ccccc12 6437348 HLCIJCXLHQYCPA-ZDUSSCGKSA-N 276.335 4.695 0 40 CJAB CSc1cccc(NC(=O)N[C@@H](C)CCCC(C)C)c1 13320132 XEQOOOWBYJLHGJ-ZDUSSCGKSA-N 294.464 4.745 0 40 CJAB CSc1cccc(NC(=O)[C@H]2[C@@H](C=C(C)C)C2(C)C)c1 23735846 ZAFMGJQPKNFSOY-HUUCEWRRSA-N 289.444 4.585 0 40 CJAB CC12N=NC(C)([C@H]3c4ccccc4[C@H]31)[C@H]1c3ccccc3[C@@H]12 45027763 CRIQNJGNFFEAIU-XULANKEXSA-N 286.378 4.745 0 40 CJAB C[C@@H](CC(=O)c1ccccc1Cl)CC(C)(C)C 164195951 XEJMCKCEMHRPFS-NSHDSACASA-N 252.785 4.985 0 40 CJAB Oc1c(Br)cc(Cl)cc1C1CCCCC1 1775956304 LRGBSAXHENEYFG-UHFFFAOYSA-N 289.600 4.856 0 40 CJAB CC[C@@H](C(=O)c1ccc2ncccc2c1)c1ccccc1 481432 SMQQLGFDMMHCNN-QGZVFWFLSA-N 275.351 4.611 0 40 CJAB C[C@@]12CCC[C@@H]1[C@H]1CC=C3C[C@@H](O)CC[C@]3(C)[C@H]1CC2 1696749 LYFPAZBMEUSVNA-ZOFHRBRSSA-N 274.448 4.700 0 40 CJAB CSc1ccccc1CCC(=O)c1ccc(F)cc1F 2516636 SNRUIZVLOOQXME-UHFFFAOYSA-N 292.350 4.502 0 40 CJAB CC(C)(C)c1ccc(C(=O)c2cccc(Cl)c2)cc1 4242229 WICAGWZJUZNGMJ-UHFFFAOYSA-N 272.775 4.869 0 40 CJAB C[C@H]1CCC[C@H](OC(=O)Nc2ccc3ccccc3c2)C1 5529213 GHISCKJKUBBUMF-GUYCJALGSA-N 283.371 4.967 0 40 CJAB Cc1ccccc1C(=O)n1c2c(c3ccccc31)CCCC2 5815682 NLPYJFYTPXAUAI-UHFFFAOYSA-N 289.378 4.517 0 40 CJAB C[C@@]12CC3CC(NCc4ccccc4)(C1)C[C@](C)(C3)C2 6588188 BBTIIMFGVUDAHP-FXSDRFNOSA-N 269.432 4.525 0 40 CJAB Cc1cc(C(=O)N[C@H](C)c2ccc(Cl)cc2)sc1C 23499195 KVLFCTPPNVWSHM-SNVBAGLBSA-N 293.819 4.509 0 40 CJAB c1ccc2oc(-c3csc(-c4ccncc4)n3)cc2c1 23623171 JSODGSMGHOCIKC-UHFFFAOYSA-N 278.336 4.618 0 40 CJAB Fc1ccc(-c2nnc(-c3ccc4ccccc4c3)o2)cc1 1580792 BFFQFOBHPRLZCN-UHFFFAOYSA-N 290.297 4.696 0 40 CJAB Cc1ccc2[nH]c(SC/C=C/c3ccccc3)nc2c1 1926945 LDDIOKFCBUHYHS-VMPITWQZSA-N 280.396 4.677 0 40 CJAB O=[P@@](O)(/C=C/c1ccccc1)Oc1ccc(Cl)cc1 10434602 XIGPBHRWNGZRON-ZHACJKMWSA-N 294.674 4.575 0 40 CJAB Cc1ccc2sc(NC(=O)Nc3ccccc3)nc2c1C 28221474 RCVKGAGNRUFQQK-UHFFFAOYSA-N 297.383 4.557 0 40 CJAB Cc1ccc(C(=O)c2ccc(Cl)c(Cl)c2)c(C)c1 37356738 CNYAIAGQIOSNMH-UHFFFAOYSA-N 279.166 4.841 0 40 CJAB CSc1ccccc1C(=O)CCc1ccc(C)cc1 43212026 GITXXMLGAIXITB-UHFFFAOYSA-N 270.397 4.532 0 40 CJAB Cc1cccc2nc(-c3ccccc3Br)oc12 73639030 MGONOUYTYZXAAG-UHFFFAOYSA-N 288.144 4.566 0 40 CJAB C[C@H](c1ccccc1)N1CCC(Cc2ccccc2)CC1 78845813 MFYPEHPDXKRQOI-QGZVFWFLSA-N 279.427 4.702 0 40 CJAB O=C(c1c(F)c(F)c(F)c(F)c1F)C1CCCCCC1 95731258 OPXMRIXRWVYUNS-UHFFFAOYSA-N 292.247 4.535 0 40 CJAB CCCCCCOc1ccc(F)cc1C(=O)C(F)(F)F 95732708 LBANSLFBOWDWEZ-UHFFFAOYSA-N 292.272 4.530 0 40 CJAB C=CC(=O)O[C@H]1CCC[C@@H]([C@@H]2C[C@@H]3CC[C@]2(C)C3(C)C)C1 100029888 ZFPQUNUXAJOJHO-CUGJGTHOSA-N 290.447 4.737 0 40 CJAB O=C(c1ccccc1)N1CCc2cc(-c3ccccc3)ccc21 199770274 XHSNJXHVZBZOBI-UHFFFAOYSA-N 299.373 4.557 0 40 CJAB Cc1ccc([C@H](C)NC(=O)c2cc(C)c(C)cc2C)c(C)c1 225646636 ZYAHKTMKYHHJJV-KRWDZBQOSA-N 295.426 4.720 0 40 CJAB CC(C)(C)c1cc([C@H](O)C(F)(F)F)cc(C(C)(C)C)c1 1857793206 JPBREKBAPNNIEQ-ZDUSSCGKSA-N 288.353 4.877 0 40 CJAB Clc1cnc(Oc2ccccc2)c2ccccc12 1578034 KVYWDUOQRAUGBV-UHFFFAOYSA-N 255.704 4.681 0 40 CJAB CCCCCC[C@H](C)OC(=O)/C=C/c1ccccc1 1673050 BAFXDTKXIVTRPP-BUYIWHAFSA-N 260.377 4.602 0 40 CJAB O=C(Nc1cccc(Cl)c1)C1(c2ccccc2)CCCC1 2512602 VGWCLVZFILNGCZ-UHFFFAOYSA-N 299.801 4.791 0 40 CJAB Cc1c(Cl)cccc1NCc1ccc2[nH]ccc2c1 15424273 PUADSAIMGMVMPJ-UHFFFAOYSA-N 270.763 4.742 0 40 CJAB FC(F)(F)c1ccc2nc(Cl)c(Cl)cc2c1 95098172 YZYWQPUJEMBIFT-UHFFFAOYSA-N 266.049 4.560 0 40 CJAB Cc1cc(C)c(NC(=O)[C@@H]2[C@@H]3C=CCCCC[C@H]32)c(C)c1 100113502 FUGMKBRRIMVJBR-BRWVUGGUSA-N 283.415 4.543 0 40 CJAB Cc1cccc(C)c1CCC(=O)c1cc(F)cc(Cl)c1 2517612 WGYLRAHZWOZUGA-UHFFFAOYSA-N 290.765 4.911 0 40 CJAB Clc1ccc(-c2nc3cc(Cl)ccc3[nH]2)cc1 12999175 CWLKFFOXFNQDQP-UHFFFAOYSA-N 263.127 4.537 0 40 CJAB Cc1ccc(NC(=S)Nc2ccc(Cl)cc2)cc1C 13786481 KUGBMYYMMAKVJW-UHFFFAOYSA-N 290.819 4.766 0 40 CJAB CC(C)(C)[C@H](NC(=O)Nc1ccccc1)c1cccs1 40150026 BCOUMKQTDSFZMG-CQSZACIVSA-N 288.416 4.657 0 40 CJAB CCOc1ccc2nc(C)cc(Nc3cccc(F)c3)c2c1 41127714 IXEVYXFNYSUQFL-UHFFFAOYSA-N 296.345 4.825 0 40 CJAB FC(F)(F)c1cc(Cl)cc2c(Cl)ccnc12 102006433 IWEYJMRPOWUHLK-UHFFFAOYSA-N 266.049 4.560 0 40 CJAB CCn1c(-c2ccc(C)cc2)cs/c1=N/c1ccccc1 105816341 ASLJEXHAPBGWNK-VHEBQXMUSA-N 294.423 4.777 0 40 CJAB CCSc1ccc(C(=O)CCC2CCCC2)cc1 305897656 QZNUHJIMEAFEDK-UHFFFAOYSA-N 262.418 4.952 0 40 CJAB CC[C@@H](Cl)C(=O)c1cc(Cl)cc(Cl)c1Cl 389415061 TYNSWCPXCMXQBX-SSDOTTSWSA-N 285.985 4.847 0 40 CJAB Cc1ccc(C)c(NC(=O)Cc2cccc3ccccc23)c1 1006383 KPSFBXYYKCNYRU-UHFFFAOYSA-N 289.378 4.638 0 40 CJAB O=C1C[C@H](c2ccccc2)O[C@@H](c2ccccc2Cl)C1 1872835 MPUNEXDKOMSWGR-IAGOWNOFSA-N 286.758 4.502 0 40 CJAB CCC[C@@H]1O[C@@H](c2ccc(Cl)cc2)OC[C@@H]1CC 4410874 GLRCLHQXANUGSJ-CQDKDKBSSA-N 268.784 4.580 0 40 CJAB Cc1ccc(C)c(O[C@H](C)c2nc3ccc(C)cc3[nH]2)c1 15833593 BPHOVEBWQOGXCI-CQSZACIVSA-N 280.371 4.628 0 40 CJAB CC(C)c1ccccc1NC(=O)N[C@@H]1CCCC[C@@H]1C 40023824 MAKRIXNLACZDAE-DZGCQCFKSA-N 274.408 4.510 0 40 CJAB C[Si](C)(C)C[C@@H](c1ccccc1)[C@@H](O)c1ccccc1 195767829 QOQLYXJRUDNSAM-ROUUACIJSA-N 284.475 4.842 0 40 CJAB C1=C(N2CCCCC2)c2ccccc2OC12CCCCC2 255188493 KFDNHHAZJAVVAL-UHFFFAOYSA-N 283.415 4.609 0 40 CJAB CC[C@@H](C)n1c(COc2ccccc2)nc2ccccc21 1470619 DZIVVTMXMCALML-CQSZACIVSA-N 280.371 4.586 0 40 CJAB CCCC[C@@H](CC)C[C@@H]1CCCC[C@@H]1OC(C)=O 4024363 MLJPLDNJQXMBNO-PMPSAXMXSA-N 254.414 4.715 0 40 CJAB CC[C@@H](OC/C=C\c1ccccc1)c1ccccc1 4726195 IWGINOMDRITGEP-ZVBPTUHVSA-N 252.357 4.868 0 40 CJAB c1ccc([C@@H]2Nc3ccccc3-c3nc4ccccc4n32)cc1 13125185 RWRCHUYKIHRERJ-LJQANCHMSA-N 297.361 4.676 0 40 CJAB Fc1ccc(CNc2cccc3ccccc23)cc1 13534096 CECUKOYBDUQJSW-UHFFFAOYSA-N 251.304 4.591 0 40 CJAB C[C@H](Nc1ccccc1Br)c1ccccc1 19922600 LTRJAMPTYSTWNQ-NSHDSACASA-N 276.177 4.622 0 40 CJAB COc1cccc(CNc2ccc(Cl)cc2Cl)c1 19986107 AXQVDCKCZFQTJK-UHFFFAOYSA-N 282.170 4.614 0 40 CJAB Cc1cc(C)cc(O[C@H](C)c2nc3ccc(C)cc3[nH]2)c1 21658856 FJPRXJIVSPOLMU-CQSZACIVSA-N 280.371 4.628 0 40 CJAB Cc1ccccc1-c1nc2ccc(Cl)cc2s1 73638522 YXTXWWZUSVIHAH-UHFFFAOYSA-N 259.761 4.925 0 40 CJAB CSc1ccccc1-c1cccc(Br)c1 95728138 RAYIIQPMABLNJN-UHFFFAOYSA-N 279.202 4.838 0 40 CJAB O=C(CCc1ccccc1)c1ccc(F)c(C(F)(F)F)c1 164115491 SXCHBKBYKMTZIV-UHFFFAOYSA-N 296.263 4.660 0 40 CJAB Cc1c(C=O)c2ccccc2n1Cc1ccc2ccccc2c1 216946072 XUJIIGDPFKCPNT-UHFFFAOYSA-N 299.373 4.964 0 40 CJAB Cc1ccc(OC(=O)c2ccc(C(C)(C)C)cc2)cc1 353862 KCXZTEOMWWQNDA-UHFFFAOYSA-N 268.356 4.512 0 40 CJAB Cc1ccc(C(C)C)cc1OC(=O)c1ccc(Cl)cc1 363520 LDMBWBDQKPDYFW-UHFFFAOYSA-N 288.774 4.991 0 40 CJAB C[C@]12CC=CC[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O 4744040 FRVHJVATKMIOPQ-PAPWGAKMSA-N 288.475 4.946 0 40 CJAB biogenic,in-vitro O=C(CCc1ccccc1)Nc1c(Cl)cccc1Cl 5682535 MHBZJFPKMFBQMF-UHFFFAOYSA-N 294.181 4.565 0 40 CJAB CC(C)P(C(C)C)[C@@H]1C(N(C)C)=Cc2ccccc21 43220924 AXHDIGXWRNPNMO-KRWDZBQOSA-N 275.376 4.943 0 40 CJAB c1ccc(CN2CCC[C@H]2c2ccc3ncccc3c2)cc1 72221777 WSBQHCPBIRKVCP-FQEVSTJZSA-N 288.394 4.572 0 40 CJAB CC[C@@H](C(=O)c1cc(F)ccc1C)c1ccccc1 165306006 ULMATPLIGUGEGN-OAHLLOKOSA-N 256.320 4.511 0 40 CJAB COc1cc(C(=O)C[C@@H](C)CC(C)(C)C)cc(F)c1F 575358444 WAEUONVDRPCZGJ-SNVBAGLBSA-N 284.346 4.619 0 40 CJAB CCC(CC)C(=O)c1cccc(C(F)(F)F)c1C 575360515 IARPFUDBCJKJNC-UHFFFAOYSA-N 258.283 4.633 0 40 CJAB Cc1cc(OC(=O)C2CCCC2)c(C(C)C)cc1Cl 364974 GPBMOIIQZUTHOF-UHFFFAOYSA-N 280.795 4.867 0 40 CJAB Nc1cccc(-c2nc(-c3ccccc3)nc3ccccc23)c1 754061 LTDYEGRQUIEUPD-UHFFFAOYSA-N 297.361 4.546 0 40 CJAB O=C(O)/C(=C\c1ccc(Cl)cc1)c1ccc(Cl)cc1 1570059 MBMFVYCYORPQIV-ZROIWOOFSA-N 293.149 4.619 0 40 CJAB CCCSC1=NC2(CCCCC2)[C@@H]2CCCC[C@@H]2O1 2274903 IUURZZLUVCQAQI-KGLIPLIRSA-N 281.465 4.778 0 40 CJAB CSc1ccc(Cl)c(C(=O)Oc2ccc(C)cc2)c1 3252183 QDQJVWSSBAIZFX-UHFFFAOYSA-N 292.787 4.590 0 40 CJAB Clc1ccc(-c2cc3ccccn3c2)cc1Cl 4769889 HRODHWOQHAUAHJ-UHFFFAOYSA-N 262.139 4.913 0 40 CJAB biogenic Cc1cc(Cl)cc(C)c1OC(=O)Nc1ccccc1 6585883 ZYMMPNPRIRKAOZ-UHFFFAOYSA-N 275.735 4.568 0 40 CJAB CC[C@@H](C)c1ccccc1NC(=O)c1sccc1C 9503614 UVFPYYLMYPELML-LLVKDONJSA-N 273.401 4.822 0 40 CJAB CCc1ccccc1NC(=O)N[C@@H](CC)c1ccc(C)cc1 13331766 HXRZWVIPOUTNOB-KRWDZBQOSA-N 296.414 4.830 0 40 CJAB CC(C)c1ccc(NC(=O)Nc2cncc(Cl)c2)cc1 32611071 DKYNQIJJQWRKQI-UHFFFAOYSA-N 289.766 4.502 0 40 CJAB FC(F)(F)Sc1ccccc1-c1ccccc1 34565137 GUDCYYVXWFVCRV-UHFFFAOYSA-N 254.276 4.966 0 40 CJAB CC(C)c1ccccc1NC(=O)N[C@H]1CCCC[C@@H]1C 40023822 MAKRIXNLACZDAE-ZFWWWQNUSA-N 274.408 4.510 0 40 CJAB c1ccc([C@H]2CCCN2Cc2nc3ccccc3s2)cc1 57981354 BGHWDSROEMDECK-MRXNPFEDSA-N 294.423 4.633 0 40 CJAB Cc1nc2ccc(F)cc2c(Nc2ccccc2)c1C 95951599 UYNKXHWTAWAHTR-UHFFFAOYSA-N 266.319 4.734 0 40 CJAB Cc1ccc(C2=C[C@@H]3CC[C@@H](C2)N3Cc2ccccc2)cc1 100464954 MJVZZKKXVUVDLQ-SFTDATJTSA-N 289.422 4.815 0 40 CJAB Cc1cc(C)c(N)c(Sc2ccc(Cl)cc2)c1 223779212 NJVDBKJAVLRLJF-UHFFFAOYSA-N 263.793 4.690 0 40 CJAB CCCC(CCC)C(=O)c1ccc(Cl)cc1F 229342942 XQJXXNXDVBEWRL-UHFFFAOYSA-N 256.748 4.878 0 40 CJAB O=C(Nc1ccc2oc3c(c2c1)CCCC3)C1CCCCC1 1431659 ZPUNWQRSVYQUJJ-UHFFFAOYSA-N 297.398 4.830 0 40 CJAB CCCC[C@@H]([C@@H](O)c1ccc(C(C)C)cc1)N(CC)CC 1595072 CFGUECAJWJKTOW-OALUTQOASA-N 291.479 4.744 0 40 CJAB Cc1ccc(CC(=O)Nc2ccc3sccc3c2)c(C)c1 5268039 RVRIBSYTKJVLEP-UHFFFAOYSA-N 295.407 4.699 0 40 CJAB CCCCCC[C@H](SCC)C(=O)c1cc(C)ccc1O 5418331 PFSORNFWJLJXQY-INIZCTEOSA-N 294.460 4.975 0 40 CJAB CC[C@H](C)N(C(=S)Nc1ccc(C)c(C)c1)[C@H](C)CC 17023097 TXNLRHIZKQBIGL-GASCZTMLSA-N 292.492 4.899 0 40 CJAB Fc1ccc(-c2ncc(C(F)(F)F)cc2Cl)cc1 47203924 ZIPPHYAMVUDHRB-UHFFFAOYSA-N 275.632 4.560 0 40 CJAB CC[C@H](C)Oc1ccc2ccccc2c1Br 71136750 MDTALWKABQUFMC-JTQLQIEISA-N 279.177 4.780 0 40 CJAB Fc1ccc(CSc2ccccc2)cc1Cl 95733164 OBIMTZNVUPYRIL-UHFFFAOYSA-N 252.741 4.771 0 40 CJAB Cc1ccc(F)cc1C(=O)c1ccc(Cl)cc1Cl 95917030 WTRLFKHLBZOXBN-UHFFFAOYSA-N 283.129 4.672 0 40 CJAB CC1(C)[C@H]2CC[C@@]34C=C[C@@](C)(CC[C@@H]3[C@]2(C)CC[C@H]1O)C4 253596876 XGDSLUTYSLVPEK-NGIBWZRKSA-N 288.475 4.946 0 40 CJAB CN(C)CCC[C@@H]1c2ccccc2CSc2ccccc21 372 UTAPTDWKRLVUMP-QGZVFWFLSA-N 297.467 4.766 0 40 CJAB Cc1sc2ncnc(Oc3ccc(Cl)cc3)c2c1C 411191 IWFZCQAVQYYUHF-UHFFFAOYSA-N 290.775 4.754 0 40 CJAB O=C1CCCC[C@@H]1Sc1nc2cc(Cl)ccc2s1 5780567 VWKVQNXSZUGRST-LBPRGKRZSA-N 297.832 4.554 0 40 CJAB Brc1cccc(Nc2ccnc3ccccc23)c1 13743113 HANOGSNEKFKCMV-UHFFFAOYSA-N 299.171 4.741 0 40 CJAB CCc1ccc(NC(=S)Nc2ccc(C)cc2F)cc1 16181654 QUGNPZXDVZITBH-UHFFFAOYSA-N 288.391 4.505 0 40 CJAB Cc1cccc(CCC(=O)c2cc(F)cc(Cl)c2)c1 43211998 QMHYJFZACCDQHA-UHFFFAOYSA-N 276.738 4.603 0 40 CJAB Cc1nc2ccc(C(F)(F)F)cc2c(Cl)c1C 95534955 JXJLAOZSBFFRER-UHFFFAOYSA-N 259.658 4.524 0 40 CJAB Fc1ccc(F)c(CSc2ccc(F)c(F)c2)c1 95733561 LHBABQWLSSTFFV-UHFFFAOYSA-N 272.266 4.535 0 40 CJAB CSc1ccc(C(=O)c2cccc(Cl)c2C)cc1 95916344 NKBDXMKUDGMVGL-UHFFFAOYSA-N 276.788 4.601 0 40 CJAB Cc1cc(Sc2ccc(Cl)cc2)cc(C)c1N 223775261 MDIYXGRJUOJKDY-UHFFFAOYSA-N 263.793 4.690 0 40 CJAB CC(C)(C)Cc1nc2ccccc2n1Cc1ccccc1 572587 HBBPWYGIVHUQNA-UHFFFAOYSA-N 278.399 4.673 0 40 CJAB c1ccc(-c2ccc3c(n2)CCc2ccccc2-3)cc1 1041113 BUKGJFLRYQFMLN-UHFFFAOYSA-N 257.336 4.514 0 40 CJAB CC(C)=CCC[C@H](C)CCOC(=O)Cc1ccccc1 2040988 CVJBFMVLVJZZMM-INIZCTEOSA-N 274.404 4.545 0 40 CJAB endogenous,in-man O=C(Nc1ccc(C(F)(F)F)cc1)c1cccc(Cl)c1 3566714 JHKYSIJXTQXFQB-UHFFFAOYSA-N 299.679 4.611 0 40 CJAB c1ccc(C2=NO[C@H](c3ccccc3)[C@H]2c2ccccc2)cc1 4146919 DBJTVZXFRHLTLT-PZJWPPBQSA-N 299.373 4.946 0 40 CJAB Cc1cccc(NC(=S)NCCCCCCC(C)C)c1 5656766 UVQUBVDYBQKLIS-UHFFFAOYSA-N 292.492 4.888 0 40 CJAB CC(C)c1ccc(NC(=S)N[C@@H](C)c2ccccc2)cc1 6347219 IXCJMFSQMORDAN-AWEZNQCLSA-N 298.455 4.858 0 40 CJAB CCc1sc(C(=O)Nc2ccc(F)c(Cl)c2)cc1C 6647672 HGKDHCQHRFYFBH-UHFFFAOYSA-N 297.782 4.664 0 40 CJAB CC[C@H](C)c1ccc(NC(=O)c2ccc(C)s2)cc1 9447578 DASICKDRROVVRS-NSHDSACASA-N 273.401 4.822 0 40 CJAB Cc1ccc(C(=O)Nc2ccc(OC3CCCC3)cc2)cc1 10542592 PMZKWGRRRJYNQS-UHFFFAOYSA-N 295.382 4.569 0 40 CJAB Cc1cc(Cl)c2cccc(Oc3ccccc3)c2n1 37507604 LGELCJQUELRYNP-UHFFFAOYSA-N 269.731 4.989 0 40 CJAB Cc1ccc(-c2nc3cc(Cl)ccc3[nH]2)cc1Cl 73639007 UNJCXJHFIGIZID-UHFFFAOYSA-N 277.154 4.845 0 40 CJAB CCN(CC)CCOc1ccccc1Oc1ccc(C)cc1 2037873283 SEZISGAEZTWMSI-UHFFFAOYSA-N 299.414 4.508 0 40 CJAB O=C(Nc1cc(Cl)cc(Cl)c1)C1CCCCC1 512439 VAWJPWHOZCESHN-UHFFFAOYSA-N 272.175 4.512 0 40 CJAB Cc1ccc2c(CC(=O)Nc3ccc(Cl)cc3)coc2c1 3524930 ZVXQHXDKAUAYSP-UHFFFAOYSA-N 299.757 4.576 0 40 CJAB C[C@H]1CCCCCCCCCCCCCOC1=O 4025576 SFBRIARRAADNRK-HNNXBMFYSA-N 254.414 4.861 0 40 CJAB biogenic OC1=C2C=Nc3ccccc3N=C2C[C@@H](c2ccccc2)C1 13523044 KOOCMVZQZPTUBI-CQSZACIVSA-N 288.350 4.865 0 40 CJAB Fc1ccc(NC(=S)Nc2ccc3ccccc3c2)cc1 13799246 GBJHEAVFVUFNOB-UHFFFAOYSA-N 296.370 4.788 0 40 CJAB CC(C)=CCC/C(C)=C\COc1ccc2ccc(=O)oc2c1 31905382 RSDDHGSKLOSQFK-PTNGSMBKSA-N 298.382 4.865 0 40 CJAB biogenic,in-vitro COc1cccc(N[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)c1 36858697 WRENWCVRVNPBPP-RRQGHBQHSA-N 261.409 4.568 0 40 CJAB in-vitro C1CC12C(=C1C3(CC3)C3(CC3)C13CC3)C1(CC1)C21CC1 68564949 HKDTTYCVDBFNOH-UHFFFAOYSA-N 264.412 4.991 0 40 CJAB Cc1ccc(C(=O)c2cccc(F)c2Cl)cc1Cl 95916402 QNBXKFUUKVMZMN-UHFFFAOYSA-N 283.129 4.672 0 40 CJAB c1ccc2c(c1)[C@@H]1C[C@H]2[C@@]23c4ccccc4[C@@]12[C@@H]1CC[C@@H]3C1 101003354 MATXMGFDIWALFI-GJGHLTEWSA-N 284.402 4.890 0 40 CJAB Cc1ccc(-c2ccc(F)cc2)cc1Br 163408975 RTWPSLOXAWAPBH-UHFFFAOYSA-N 265.125 4.564 0 40 CJAB Cc1ccc(CCC(=O)Nc2ccccc2Cl)cc1C 225682741 XXCXHCBAYIWPON-UHFFFAOYSA-N 287.790 4.528 0 40 CJAB FC(F)c1csc(-c2ccccc2Br)n1 575628914 GIHZXIBLVMVXSJ-UHFFFAOYSA-N 290.132 4.510 0 40 CJAB Cc1ccc2c(c1)N(C(=O)c1ccccc1)C(C)(C)C[C@H]2C 1548338345 NFUZZJXXGLWXOA-OAHLLOKOSA-N 293.410 4.928 0 40 CJAB CC(C)(C)c1cc([C@@H](O)C(F)(F)F)cc(C(C)(C)C)c1 1857793205 JPBREKBAPNNIEQ-CYBMUJFWSA-N 288.353 4.877 0 40 CJAB Fc1ccccc1CNc1cc(Cl)cc(Cl)c1 360491 HCYZIXNJVDKZFQ-UHFFFAOYSA-N 270.134 4.745 0 40 CJAB c1ccc2c(c1)-c1ccccc1C2N1CC2CCC(CC2)C1 1569618 ITCRAIAFSNWMER-UHFFFAOYSA-N 289.422 4.878 0 40 CJAB in-vitro CCCC[C@H]([C@H](O)c1ccc(C(C)C)cc1)N(CC)CC 1595071 CFGUECAJWJKTOW-RTBURBONSA-N 291.479 4.744 0 40 CJAB C[C@@H](CCCN(C)C)[C@H](Cc1ccccc1)c1ccccc1 2049871 KYAKSESTNXAPNO-RXVVDRJESA-N 295.470 4.991 0 40 CJAB Fc1ccc(CSc2ccc(Cl)cc2)cc1 5944803 KIUQWWIOPQFHGW-UHFFFAOYSA-N 252.741 4.771 0 40 CJAB CCCC[C@@H](CC)Oc1ccc(N)cc1C(F)(F)F 8702487 VIMRWXXNLDXZKL-LLVKDONJSA-N 275.314 4.635 0 40 CJAB c1ccc([C@H]2[C@@H](c3ccccc3)N2c2ccccc2)cc1 17185114 BHAJUXABDQWRKH-WCRBZPEASA-N 271.363 4.989 0 40 CJAB CCC[C@H]1CC[C@H](c2ccc(Br)cc2)OC1 35029179 SPEIHKLAKHRGBU-SMDDNHRTSA-N 283.209 4.717 0 40 CJAB O=C(CCC1CCCC1)c1ccc(Br)s1 40235966 XUCWPHOJPVFDRC-UHFFFAOYSA-N 287.222 4.664 0 40 CJAB O=C(NC1CCCCC1)c1cccc2c(Cl)cccc12 41127279 RSQDBVYCJDHVFF-UHFFFAOYSA-N 287.790 4.556 0 40 CJAB Cc1ccc(C(=O)CCC2CCCC2)c(Cl)c1 304113738 UFTLGGXZDGPMHY-UHFFFAOYSA-N 250.769 4.802 0 40 CJAB CCCC(CCC)C(=O)c1cccc(F)c1Cl 575361567 REYWWOLCNGYGHT-UHFFFAOYSA-N 256.748 4.878 0 40 CJAB O=C(CC1CCCCC1)Nc1cc(Cl)ccc1Cl 382360 OQLACSYDSFEMIJ-UHFFFAOYSA-N 286.202 4.902 0 40 CJAB O=C(Nc1ccc2ccccc2c1)[C@@H]1C[C@@H]1c1ccccc1 1021219 NBWLELSZMLXHLO-RTBURBONSA-N 287.362 4.582 0 40 CJAB O=C1c2cc(Cl)ccc2-c2cc(Cl)c(Cl)cc21 1569622 VKUFRWUMNJUSOZ-UHFFFAOYSA-N 283.541 4.858 0 40 CJAB Cc1c(C(C)(C)c2ccccc2)n(C)c2ccccc12 1722166 SXWNAMNSDSGLES-UHFFFAOYSA-N 263.384 4.813 0 40 CJAB Cc1ccc(C(=O)N[C@@H](C)c2ccc(CC(C)C)cc2)cc1 3336702 FIFYBJSHHVVDAH-INIZCTEOSA-N 295.426 4.685 0 40 CJAB Cc1ccc(CN[C@H](C)C23CC4CC(CC(C4)C2)C3)s1 8551028 YATZPLFWUIZLAP-ZZFFKQLHSA-N 289.488 4.751 0 40 CJAB CC(C)Cc1ccc([C@@H](C)C(=O)N(C)c2ccccc2)cc1 12026742 HCUVNAXPHGDYKJ-MRXNPFEDSA-N 295.426 4.652 0 40 CJAB CCCN1CCCC[C@H]1c1cccnc1Nc1ccccc1 72214157 FTUGBUQEEKVVIG-SFHVURJKSA-N 295.430 4.762 0 40 CJAB COc1ccc(Cl)cc1-c1ccc(Br)cc1 84203455 IUOHLKVVNPWKSA-UHFFFAOYSA-N 297.579 4.778 0 40 CJAB Cc1ccc(-c2csc(-c3cccnc3Cl)n2)cc1 89262227 HMDHDFBSROFZBZ-UHFFFAOYSA-N 286.787 4.834 0 40 CJAB Cc1ccc(C(=O)N[C@H](CC(C)C)c2ccccc2)c(C)c1 225821579 SDBIRHFIHACWDA-LJQANCHMSA-N 295.426 4.821 0 40 CJAB COc1ccccc1Nc1cc(C)nc2c(C)cc(C)cc12 348403 OAGBWDYOLPHKBV-UHFFFAOYSA-N 292.382 4.912 0 40 CJAB CC(C)c1ccccc1NC(=O)[C@@H]1C[C@H]1c1ccccc1 368848 GZBABWWYAHPPJB-DLBZAZTESA-N 279.383 4.552 0 40 CJAB Cc1ccc(C(=O)CCc2cccc(Cl)c2)cc1C 2517237 KWHBNTCUXWQUFC-UHFFFAOYSA-N 272.775 4.772 0 40 CJAB COc1ccc2c(c1)C(C)=C[C@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@H]12 6050514 SVVJNACFRGXLRG-MJKGWSOKSA-N 296.410 4.591 0 40 CJAB O=C(CCCc1cccs1)Nc1ccc(F)c(Cl)c1 6378280 QMQQIEIRMMTNOU-UHFFFAOYSA-N 297.782 4.502 0 40 CJAB Cc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1C 6393257 SWJQMLIPQGJEMH-UHFFFAOYSA-N 293.288 4.575 0 40 CJAB Cc1ccc(C(=O)CSc2ccc3ccccc3n2)s1 7123067 OCPXOFLTYUKCGE-UHFFFAOYSA-N 299.420 4.580 0 40 CJAB Cc1ccccc1/C=C/c1nc2cc(Cl)ccc2o1 8321212 IDKHJRMRHJOPBF-RMKNXTFCSA-N 269.731 4.960 0 40 CJAB Cc1cccc(NC(=O)Nc2ccc(C(C)C)cc2)c1 12599039 QQFWLFCTKLNELD-UHFFFAOYSA-N 268.360 4.762 0 40 CJAB CC(C)(C)CNc1cccc(OCCOc2ccccc2)c1 19738406 GPNHARGZHQULEH-UHFFFAOYSA-N 299.414 4.602 0 40 CJAB CC(C)c1cccc(NC(=O)c2c[nH]c3ccccc23)c1 35134711 OLRWCQKWRBIMRU-UHFFFAOYSA-N 278.355 4.544 0 40 CJAB CCc1cc(Oc2ccc(C(C)=O)cc2)ccc1Cl 37024388 LVEDJFPREYSQHD-UHFFFAOYSA-N 274.747 4.897 0 40 CJAB Cc1ccc2oc(-c3ccc(F)c(Cl)c3)nc2c1 57351587 YYFZAQAJRQKFOY-UHFFFAOYSA-N 261.683 4.596 0 40 CJAB CCCCc1ccc(C(=O)c2ccc(F)c(F)c2F)cc1 94183942 JXKORJHNYRBUAI-UHFFFAOYSA-N 292.300 4.678 0 40 CJAB CCCCOc1c(Cl)cc(Cl)c2cccnc12 225392527 SLXVWVSZPDXISC-UHFFFAOYSA-N 270.159 4.721 0 40 CJAB Cc1cc(C)c(NC(=O)c2cc3ccccc3o2)c(C)c1 75250 NLQGIJRXNRMGIN-UHFFFAOYSA-N 279.339 4.610 0 40 CJAB Cc1oc2c(C)c3oc(=O)c4c(c3cc2c1C)CCCCC4 489322 NATGZLVYSXKCFB-UHFFFAOYSA-N 296.366 4.733 0 40 CJAB biogenic CSc1ccc(C(=O)CCc2ccccc2C)cc1 2516372 LDSPOKDBSULFDD-UHFFFAOYSA-N 270.397 4.532 0 40 CJAB CC(C)c1ccc(C(=O)N[C@H]2CCCc3ccccc32)cc1 2636227 XGWYDWYEWZPLBD-IBGZPJMESA-N 293.410 4.617 0 40 CJAB Clc1ccc2oc(Nc3ccc4c(c3)CCC4)nc2c1 2645064 RGJLRZBCTBIVBH-UHFFFAOYSA-N 284.746 4.714 0 40 CJAB O=C(Nc1ccccc1-c1cccs1)c1ccccc1 15593986 KPLFSXJTCKRNOE-UHFFFAOYSA-N 279.364 4.667 0 40 CJAB Cc1ccc(Cl)cc1NC(=O)Nc1cccc(F)c1C 44845006 QMEQKHJZPWSZIN-UHFFFAOYSA-N 292.741 4.740 0 40 CJAB C1=C(c2ccccc2)N=N[C@@H]1C1=C[C@H](c2ccccc2)N=N1 68602972 IDVLLROJEOLIJR-QAPCUYQASA-N 286.338 4.953 0 40 CJAB O=C(c1cccc(Br)c1)C1CCCCCC1 95731243 VHCBRLRKQOPHCQ-UHFFFAOYSA-N 281.193 4.602 0 40 CJAB O=C(CCC1CCCC1)c1cc(F)c(Cl)c(F)c1 575357517 ILUWDJUHAXBZEX-UHFFFAOYSA-N 272.722 4.771 0 40 CJAB Cc1cc(Nc2ccccc2)c2ccc(Cl)cc2n1 120827 GXGPOFNGWOSNJJ-UHFFFAOYSA-N 268.747 4.940 0 40 CJAB c1ccc(SCc2cc(-c3ccccc3)no2)cc1 1392407 ALOSNTJZINUQLV-UHFFFAOYSA-N 267.353 4.634 0 40 CJAB Oc1ccc([C@H](C2CC2)[C@H](c2ccc(O)cc2)C2CC2)cc1 1665592 RSESOTXURNZNRM-PMACEKPBSA-N 294.394 4.785 0 40 CJAB FC(F)(F)c1nc2c(Cl)c(Cl)c(Cl)cc2[nH]1 1841311 BXCSXZJKEJQDKS-UHFFFAOYSA-N 289.471 4.542 0 40 CJAB Clc1ccc(Nc2nc3ccccc3s2)cc1 2684485 SKQQXSUIQRSKIN-UHFFFAOYSA-N 260.749 4.693 0 40 CJAB Cc1c(-c2ccc(F)cc2)noc1-c1ccc(F)cc1 2733484 FXSJJXALSOBLOC-UHFFFAOYSA-N 271.266 4.595 0 40 CJAB O=C(Cc1ccccc1)c1ccc(Oc2ccccc2)cc1 3080710 VCMKHEUGFIWHAJ-UHFFFAOYSA-N 288.346 4.904 0 40 CJAB CCCN(CCC)C(=O)c1sc2ccccc2c1Cl 3212878 YGJFCKHRCJYYRJ-UHFFFAOYSA-N 295.835 4.817 0 40 CJAB CCc1ccc(Oc2ccc(C(F)(F)F)cc2N)cc1 14629528 CISWBUSKFOGCAB-UHFFFAOYSA-N 281.277 4.642 0 40 CJAB CC[C@H](C)c1ccc(OCC[C@H]2CCCNC2)c(Cl)c1 42770816 YECXNLZIGVZHHY-UONOGXRCSA-N 295.854 4.622 0 40 CJAB Cc1cc(C)c2nc(-c3ccccc3Cl)[nH]c2c1 70462760 YXPCKRVGIDRZKT-UHFFFAOYSA-N 256.736 4.500 0 40 CJAB Cc1ccc(-c2cc(-c3ccc4ccccc4n3)[nH]n2)cc1 95094774 HYJYGEDXWDZUON-UHFFFAOYSA-N 285.350 4.600 0 40 CJAB CCCCC[C@@H]1C[C@@H](Cc2c(C)[nH]c3ccccc23)C(=O)O1 2105813 YHITZUVJCAGACW-LSDHHAIUSA-N 299.414 4.531 0 40 CJAB biogenic Cc1ccccc1CCC(=O)c1ccc(F)c(Cl)c1 2516387 BVBYNTLPTXOINS-UHFFFAOYSA-N 276.738 4.603 0 40 CJAB CC(C)C[C@H](C)[C@H]1CC[C@@H](C)[C@H]1CC[C@@H](C)OC=O 4783309 ZQMZQVXLLNFHIE-ZHCJQAHYSA-N 268.441 4.673 0 40 CJAB CC(C)c1ccc(CCC(=O)NCCC2=CCCCC2)cc1 10366981 NQWPJZJMHRXADP-UHFFFAOYSA-N 299.458 4.749 0 40 CJAB c1ccc(-c2ccc(-c3nccc4ccccc34)[nH]2)cc1 13152225 IZYDUNMNHULGOI-UHFFFAOYSA-N 270.335 4.897 0 40 CJAB O=C1[C@H](C2=CCCCC2)CCC[C@@H]1C1=CCCCC1 13764653 UXCKNEGQGAKQLT-CALCHBBNSA-N 258.405 4.973 0 40 CJAB Brc1ccc(-c2coc3ccccc23)cc1 21983035 AWGYGDAQCGHZDD-UHFFFAOYSA-N 273.129 4.862 0 40 CJAB Cc1cccc(NC(=O)Nc2cccc(Cl)c2C)c1C 32578970 RABYSGWYAMGNCQ-UHFFFAOYSA-N 288.778 4.909 0 40 CJAB CC(=O)c1ccc(Nc2cc(C)nc3ccc(C)cc23)cc1 303339 RYSOBSPYPVTLDS-UHFFFAOYSA-N 290.366 4.798 0 40 CJAB CC[C@H](C)c1ccccc1NC(=O)c1ccc(F)cc1 569052 PCKILIUNDSOREH-LBPRGKRZSA-N 271.335 4.592 0 40 CJAB Cc1cccc(NC(=O)[C@H](C)c2ccc(CC(C)C)cc2)c1 1006392 VSOVOTWMLCMLND-MRXNPFEDSA-N 295.426 4.936 0 40 CJAB Cc1ccc2nc(-c3ccc(C)o3)c(NC3CCCC3)n2c1 3909805 MHZCBJNPGWPKMT-UHFFFAOYSA-N 295.386 4.566 0 40 CJAB COC(=O)CCCCCCCCCCCCCCCO 14454665 AOTMRIXFFOGWDT-UHFFFAOYSA-N 286.456 4.613 0 40 CJAB investigational Cc1ccc(NC(=S)Nc2ccc(Cl)cc2)c(F)c1 16181607 XLMBKRMESYJVTM-UHFFFAOYSA-N 294.782 4.596 0 40 CJAB Cc1cccc(C(C)C)c1NC(=O)N[C@H]1CCCC[C@@H]1C 48301983 UQIIIEPLHROAST-BBRMVZONSA-N 288.435 4.819 0 40 CJAB CCSc1ncccc1[C@H]1CCCN1Cc1ccccc1 72217171 LZFCRWGRQZJNTB-QGZVFWFLSA-N 298.455 4.531 0 40 CJAB CC(C)(C)Sc1ccc(Nc2ccccc2)nc1 72225314 RLFWMPGRKFGUGW-UHFFFAOYSA-N 258.390 4.716 0 40 CJAB Cc1ccc(-c2cn3c(n2)sc2cc(C)ccc23)cc1 151510 IJKSUSSSTHTRIC-UHFFFAOYSA-N 278.380 4.833 0 40 CJAB Cc1cc2oc(=O)cc(-c3cc4ccccc4o3)c2cc1C 347096 LSYOBZFWLXQPHM-UHFFFAOYSA-N 290.318 4.823 0 40 CJAB biogenic CCN(C(=O)/C=C/c1ccccc1Cl)c1ccccc1C 4704370 LZDDBWNGNGJKIH-OUKQBFOZSA-N 299.801 4.715 0 40 CJAB O[C@H]1c2ccccc2[C@H](c2ccccc2)[C@H]1c1ccccc1 5064128 AXSFVJAFUFZGGD-HBMCJLEFSA-N 286.374 4.649 0 40 CJAB Cc1ccc(Nc2ncnc3sc4c(c23)CCC4)c(C)c1 6830983 YARRXYYPCAKLPL-UHFFFAOYSA-N 295.411 4.540 0 40 CJAB Cc1ccc(NCc2ccc3c(c2)CC(C)(C)O3)cc1C 10299516 KWLUODNHCFWSAA-UHFFFAOYSA-N 281.399 4.629 0 40 CJAB CC(C)(C)c1ccc(NCc2ccccc2F)cc1 21520748 NLQQGCGTEKGMEV-UHFFFAOYSA-N 257.352 4.735 0 40 CJAB CC(C)(C)c1ccc(C(=O)c2cc(F)c(F)c(F)c2)cc1 43210250 FMHSSWRKFUEMHN-UHFFFAOYSA-N 292.300 4.632 0 40 CJAB CC1=Nc2c(c(O)nn2C(C)C)[C@@H](C2CCCCC2)S1 71285822 CCBZSOAGBBCRCC-CYBMUJFWSA-N 293.436 4.588 0 40 CJAB CC(C)CN1CCC[C@H]1c1ccc(Oc2ccccc2)nc1 72212143 GFVWBBDDXUIFKN-SFHVURJKSA-N 296.414 4.667 0 40 CJAB Cc1ccc2nc(-c3cccc4ccccc34)oc2c1 73639142 IXLVFLZQVXTDDP-UHFFFAOYSA-N 259.308 4.956 0 40 CJAB CCCCCCOc1cc(Br)cc(F)c1F 96543407 KFPLERYFVPBWGJ-UHFFFAOYSA-N 293.151 4.686 0 40 CJAB Clc1ccc(CCNc2nc3ccccc3s2)cc1 1338334 CTFOAAMGTRXWMV-UHFFFAOYSA-N 288.803 4.604 0 40 CJAB Cc1ccc(NCSc2ccc(Cl)cc2)cc1 1688795 WVXCLKIMORBOGJ-UHFFFAOYSA-N 263.793 4.810 0 40 CJAB O=C(CCc1ccc(F)cc1)c1ccccc1C(F)(F)F 2517399 IKUOZXXKNBIZTJ-UHFFFAOYSA-N 296.263 4.660 0 40 CJAB O=C(CNc1ccc(-c2ccccc2)cc1)c1ccccc1 5939361 VACINPDCZJVUQP-UHFFFAOYSA-N 287.362 4.648 0 40 CJAB CC(/C=C1\Sc2ccccc2C1=O)=C\c1ccccc1 6303362 XOBGRPGKDNIQLC-YMGXUNRSSA-N 278.376 4.962 0 40 CJAB CC(C)[C@@H](NC(=O)c1ccc(Cl)s1)c1cccs1 7078440 NLXMKWQRAFFKDA-GFCCVEGCSA-N 299.848 4.590 0 40 CJAB Cc1ccc(CNCc2ccc(-c3ccc(F)cc3)o2)cc1 7538221 YPBWJBFTDOKOBK-UHFFFAOYSA-N 295.357 4.684 0 40 CJAB CCCCNC(=S)N(C1CCCCC1)C1CCCCC1 8306352 JAGYOQRIPKIPJJ-UHFFFAOYSA-N 296.524 4.628 0 40 CJAB O=C(Nc1ccc(F)cc1)Nc1ccc(Cl)cc1Cl 8379067 LLNYOQAIJOZTRV-UHFFFAOYSA-N 299.132 4.777 0 40 CJAB Cc1ccc(-c2c[nH]c(=S)n2-c2ccccc2F)cc1 13133630 QDIUBSQFBVGNHN-UHFFFAOYSA-N 284.359 4.649 0 40 CJAB c1ccc([C@H]2CCCCN2c2nc3ccccc3o2)cc1 541234648 ZRQHAILEMUFJBA-MRXNPFEDSA-N 278.355 4.559 0 40 CJAB CC(C)(C)CC(=O)c1ccccc1OC(F)(F)C(F)F 575361298 WZJDBCNYBGBLDB-UHFFFAOYSA-N 292.272 4.542 0 40 CJAB Cc1ccc(CCC(=O)c2ccc(F)cc2Cl)c(C)c1 2517507 DQZCEZZTYDINHG-UHFFFAOYSA-N 290.765 4.911 0 40 CJAB CCOc1ccc(C(=O)Nc2c(C)cccc2C(C)C)cc1 3592088 DRFARMXILWPONN-UHFFFAOYSA-N 297.398 4.769 0 40 CJAB Cc1sc2nc(-c3ccccc3)nc(Cl)c2c1C 4205381 FEPVLPABTTUIHK-UHFFFAOYSA-N 274.776 4.629 0 40 CJAB CC(=O)OC/C=C(/C)CC/C=C(\C)CCC=C(C)C 5829138 ZGIGZINMAOQWLX-HDVIWIBHSA-N 264.409 4.969 0 40 CJAB Cc1ccc([C@H](C)NC(=S)Nc2cc(C)ccc2C)cc1 6966429 UACNKPPJRCPPRN-HNNXBMFYSA-N 298.455 4.659 0 40 CJAB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)NC1CCCCC1 16608633 PDDIETGPTXAEPC-BMFZPTHFSA-N 281.440 4.506 0 40 CJAB O=C(c1ccccc1Cl)c1c[nH]c2cc(Cl)ccc12 37367893 HVPVNAPDJIPAAR-UHFFFAOYSA-N 290.149 4.706 0 40 CJAB Cc1ccc(NC(=O)N[C@@H](C)c2cc(C)sc2C)cc1 48314691 JAHGPSGVOOXUCO-LBPRGKRZSA-N 288.416 4.556 0 40 CJAB Cc1nc(SC(C)(C)C)ccc1C(=O)c1ccccc1 72224903 CCYBDYZISQTOCW-UHFFFAOYSA-N 285.412 4.512 0 40 CJAB FC(F)(Cl)Oc1cc(Cl)c(Cl)cc1Cl 95215450 VUNBCERVTSIDQK-UHFFFAOYSA-N 281.900 4.815 0 40 CJAB Fc1cccc(SCc2c(F)cccc2Cl)c1 95733247 OCWJHTATCHOGNI-UHFFFAOYSA-N 270.731 4.911 0 40 CJAB CC[C@@H](NCC(C)C)c1cccc(Cl)c1Cl 222636349 LSWBDDNHURNECX-GFCCVEGCSA-N 260.208 4.690 0 40 CJAB O=C(c1ccc(OCc2ccccc2)cc1)C1CCCC1 390785119 VVWMEFGDAQOLOA-UHFFFAOYSA-N 280.367 4.639 0 40 CJAB C=Cc1ccc(C(=O)[C@@H](CC)c2ccccc2)cc1 575359043 POFFTZITKZNFIT-KRWDZBQOSA-N 250.341 4.706 0 40 CJAB CC1=CC(C)(C)N(C(=O)NC2CCCCC2)c2ccccc21 169678 WHFPFIPYRGKNCT-UHFFFAOYSA-N 298.430 4.731 0 40 CJAB Clc1ccc(CNc2ccc(Br)cc2)cc1 516940 MMHVQYWYAQNIKT-UHFFFAOYSA-N 296.595 4.715 0 40 CJAB CCCCCCc1c(Cl)nc(Cl)nc1Cl 1598233 MBDPAJFXCANJIP-UHFFFAOYSA-N 267.587 4.560 0 40 CJAB CCCCCC(=O)Nc1ccc(Oc2ccccc2)cc1 3153398 IDALXKZGTSGAFK-UHFFFAOYSA-N 283.371 4.998 0 40 CJAB O=C(O)CCCCCCCCc1ccc(Cl)s1 3159531 YNRIKGNXVYGENF-UHFFFAOYSA-N 274.813 4.759 0 40 CJAB C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@]34C)[C@H]1CCC2=O 3881385 YJDYCULVYZDESB-KQHFAPEESA-N 274.448 4.988 0 40 CJAB biogenic CC(C)CC[C@H](CCN1CCCC1)[C@H]1CCOC(C)(C)C1 4089880 OELYOMNCNGHMHR-MSOLQXFVSA-N 295.511 4.730 0 40 CJAB biogenic O[C@@H]1c2ccccc2[C@H](c2ccccc2)[C@H]1c1ccccc1 5064130 AXSFVJAFUFZGGD-PWRODBHTSA-N 286.374 4.649 0 40 CJAB COc1ccc2sc(Nc3cc(C)ccc3C)nc2c1 5087680 MVWNGSXFZZFYEO-UHFFFAOYSA-N 284.384 4.665 0 40 CJAB CCCCn1c(-c2ccc(C)cc2)nc2ccccc21 5234765 GPJWZGBXUIMFEC-UHFFFAOYSA-N 264.372 4.812 0 40 CJAB Cc1nc(-c2cccs2)sc1-c1ccccc1 6561198 IGAWZCFYGVDNAJ-UHFFFAOYSA-N 257.383 4.847 0 40 CJAB CCCCCc1nn2cc(-c3ccc(C)cc3C)nc2s1 6748255 ZJTRNIHDPKUCRR-UHFFFAOYSA-N 299.443 4.807 0 40 CJAB Cc1ccc(NC(=S)Nc2ccccc2Cl)cc1F 7350334 FZRNHLFVVVFKOU-UHFFFAOYSA-N 294.782 4.596 0 40 CJAB CC[C@@H](C)c1ccc(NC(=O)c2ccc[nH]c2=S)cc1 14063694 HIATVJHAZCQSKZ-LLVKDONJSA-N 286.400 4.510 0 40 CJAB Cc1ccc(O[C@@H](C)CNc2cccc(OC(C)C)c2)cc1 19737502 HWJKWFGXDBXFDS-INIZCTEOSA-N 299.414 4.662 0 40 CJAB O=Cc1c(OCc2cccc(Cl)c2)ccc2ccccc12 34772922 GROHJASZTGRFOP-UHFFFAOYSA-N 296.753 4.885 0 40 CJAB COc1ccc(Cl)cc1CNc1cc(C)ccc1C 35180010 GJQYJEVPGSVQFV-UHFFFAOYSA-N 275.779 4.578 0 40 CJAB O=C(CCCCc1ccc2ccccc2c1)C(F)(F)F 49114263 VCWWTQMRNJSJGC-UHFFFAOYSA-N 280.289 4.684 0 40 CJAB in-vivo Cc1csc(S[C@@H]2CCCc3ccccc32)n1 58986651 HRTILFSDOFHNRZ-CYBMUJFWSA-N 261.415 4.621 0 40 CJAB CN(Cc1ccccc1)c1ccc(SC(C)(C)C)cn1 72225380 LCGIKJNIIZMCKD-UHFFFAOYSA-N 286.444 4.609 0 40 CJAB COc1ccc(C)c2c(Cl)c(Cl)c(Cl)nc12 95098252 FUHPHGSJTJGUEH-UHFFFAOYSA-N 276.550 4.512 0 40 CJAB Clc1ccc(-c2n[nH]c3c2oc2ccccc23)cc1 984003 POONIUJWFXZXOX-UHFFFAOYSA-N 268.703 4.630 0 40 CJAB C[C@]12CC[C@@H]3[C@@H](CC[C@H]4CCCC[C@@]43C)[C@@H]1CCC2=O 3881388 YJDYCULVYZDESB-NBBHSKLNSA-N 274.448 4.988 0 40 CJAB biogenic COc1ccc2nc(SC)cc(CC(C)(C)C)c2c1 5383624 MBLISEUFXKLQEF-UHFFFAOYSA-N 275.417 4.554 0 40 CJAB Cc1cc(C)c(NC(=O)c2ccccc2Cl)c(Cl)c1 5749623 GNSOIBUDOCCREQ-UHFFFAOYSA-N 294.181 4.863 0 40 CJAB Cc1c2c(nc3ccccc13)-c1ccccc1SC2 12631698 OANVBNKGGSVCPV-UHFFFAOYSA-N 263.365 4.816 0 40 CJAB Cc1ccc(C)c([C@H](C)NC(=O)c2cc3ccccc3o2)c1 14573592 XJQGTECLEZLLQR-AWEZNQCLSA-N 293.366 4.541 0 40 CJAB Cc1ccc([C@H]2CC(=O)C[C@H]2c2ccc(C)cc2)cc1 17353290 PXEOEPBXKIULGC-KDURUIRLSA-N 264.368 4.534 0 40 CJAB C[C@H](NC(=O)C[C@H]1C=CCC1)c1ccc(Cl)c(Cl)c1 25915864 DBGQPXJDNHTQKE-QWRGUYRKSA-N 298.213 4.527 0 40 CJAB Cc1ccc(C(=O)c2c(Cl)cccc2Cl)c(C)c1 37356721 MQNFUEPTYVLSKK-UHFFFAOYSA-N 279.166 4.841 0 40 CJAB C[C@@H](N(C)Cc1c(Cl)ccc2cccnc12)C1(C)CC1 75108165 ADSLRPCRANMQKG-GFCCVEGCSA-N 288.822 4.509 0 40 CJAB Clc1cccc(C(Cl)(Cl)Cl)c1Cl 95889547 GKGPLSQWIBJJPC-UHFFFAOYSA-N 264.366 4.820 0 40 CJAB CC[C@H](C)N1c2c(C)cc(C=O)cc2C(C)=CC1(C)C 223183244 CLNPLBXHHMEZJW-AWEZNQCLSA-N 271.404 4.608 0 40 CJAB CC(C)=CC(=O)c1cc(C(F)(F)F)ccc1Cl 382639970 MBKMCEVAJZWIJS-UHFFFAOYSA-N 262.658 4.508 0 40 CJAB CC(=O)N1c2c(C)cccc2[C@H](C)CC12CCCCCC2 209325 XRVRADYQJCNSHE-OAHLLOKOSA-N 285.431 4.948 0 40 CJAB biogenic Cc1c(C)c2c(cc(C)c3c(C(C)(C)C)coc32)oc1=O 489216 SNWLWBGYWGVIKM-UHFFFAOYSA-N 284.355 4.762 0 40 CJAB biogenic Cc1ccc(-c2csc3nc(C(C)C)oc(=O)c23)c(C)c1 501936 UCQDGIAMJWQYJU-UHFFFAOYSA-N 299.395 4.657 0 40 CJAB c1ccc(CN2[C@@H]3CCC[C@@H]2CC(c2ccccc2)C3)cc1 1688538 GUKVQGJUHKIGAP-NHCUHLMSSA-N 291.438 4.987 0 40 CJAB c1ccc([C@H]2Nc3ccccc3[C@@H]2c2ccccc2)cc1 3852519 RDJYFYCVYVTEKD-VQTJNVASSA-N 271.363 4.985 0 40 CJAB biogenic c1cc2nc(c1)CSCCCCCCCSC2 4773701 AQNYSTGEYKUIAE-UHFFFAOYSA-N 267.463 4.512 0 40 CJAB Cc1ccc(Nc2nc3ccccc3nc2Cl)c(C)c1 28539904 SAKYODWCDBWPMN-UHFFFAOYSA-N 283.762 4.644 0 40 CJAB C[C@@H](NC(=O)[C@@H]1CC=CCC1)c1ccc(Cl)cc1Cl 29494920 AELMCFMUXCOUMI-GHMZBOCLSA-N 298.213 4.527 0 40 CJAB FC(F)(F)Sc1ccc(NCc2cccs2)cc1 35036385 GAXSXANWIUGADL-UHFFFAOYSA-N 289.347 4.972 0 40 CJAB CCCCc1nc(COc2ccc3ncccc3c2)cs1 65205851 RCYPHAPTVRTFJM-UHFFFAOYSA-N 298.411 4.613 0 40 CJAB CC1=CC[C@H]([C@@H]2OC[C@@H]3C[C@@H]2C(C)=C[C@@H]3C)[C@H](C)C1 105363629 WBKMHGSGQSVCJQ-FSJXUFIESA-N 260.421 4.596 0 40 CJAB Nc1ccc2oc(-c3ccc4c(c3)-c3ccccc3C4)nc2c1 216774032 ICALQAIQIPOEMH-UHFFFAOYSA-N 298.345 4.648 0 40 CJAB C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)CCC[C@H]12 253595433 DJTOLSNIKJIDFF-KZGZMPLZSA-N 276.464 4.780 0 40 CJAB CC(C)c1c(-c2ccccc2)[nH]c2cccc(Cl)c2c1=O 685938713 TVZUALGPLONXLC-UHFFFAOYSA-N 297.785 4.972 0 40 CJAB O=C(NC1CCCCCC1)c1ccc(-c2ccccc2)cc1 994320 PCILSISWWWBYEL-UHFFFAOYSA-N 293.410 4.806 0 40 CJAB CCC[C@H]1CC[C@@]2(C)c3[nH]c4ccccc4c3CCCN2C1 1280204 OWJXGLSBEBNLMI-YWZLYKJASA-N 296.458 4.841 0 40 CJAB biogenic C[C@@H](c1ccccc1C(=O)O)c1cccc2ccccc12 1632877 VQTAIWLYZOPAPU-CYBMUJFWSA-N 276.335 4.690 0 40 CJAB CCOP(=O)(OCC)[C@@H]1C[C@H](C(C)C)CC=C1C 1714981 QOVBYJJTSUSBAI-ZIAGYGMSSA-N 274.341 4.633 0 40 CJAB O=C1CC(c2ccccc2)=CN1c1ccc2ccccc2c1 1753230 FVVFLLFMWBJTNY-UHFFFAOYSA-N 285.346 4.618 0 40 CJAB COc1ccc2c(-c3ccccc3)cc(Cl)nc2c1 3326556 MENDVTKIYKLBNT-UHFFFAOYSA-N 269.731 4.564 0 40 CJAB CCc1cc(C23CC4CC(CC(C4)C2)C3)cc(CC)n1 4733373 YLGKTYRMCXGNRG-UHFFFAOYSA-N 269.432 4.674 0 40 CJAB CC(C)c1ccc(CCC(=O)Nc2cccc(F)c2)cc1 10433975 AOZASVSIRIHHDD-UHFFFAOYSA-N 285.362 4.520 0 40 CJAB Cc1ccc(-c2cc(-c3ccccc3Cl)[nH]n2)cc1 95094739 PJEXULVUULGQQO-UHFFFAOYSA-N 268.747 4.706 0 40 CJAB ClC1=C(Cl)C2(CCCC2)Oc2ccccc21 255189639 RFLNIVSSOGGEHI-UHFFFAOYSA-N 255.144 4.538 0 40 CJAB C[C@@]12CC[C@@H]3[C@H](CC=C4CCCC[C@@]43C)[C@H]1C[C@@H](F)C2=O 306147213 VHZXNQKVFDBFIK-CWTKERLFSA-N 290.422 4.856 0 40 CJAB CC(C)(C)CC(=O)c1ccc(Br)cc1Cl 308810530 QAWYLAMXVSBFSQ-UHFFFAOYSA-N 289.600 4.721 0 40 CJAB CC[C@@H](C)C(=O)c1ccc(C(F)(F)F)cc1Cl 575361577 SXOLZUMZWAPDGB-SSDOTTSWSA-N 264.674 4.588 0 40 CJAB Nc1c(Cl)cc2oc(-c3ccccc3F)nc2c1Cl 570176 GQYTUGSJXXRECQ-UHFFFAOYSA-N 297.116 4.523 0 40 CJAB Cc1ccc(C)c(Nc2ncnc3cc(Cl)ccc23)c1 1387071 ISFQRIGFJFSNLS-UHFFFAOYSA-N 283.762 4.644 0 40 CJAB CC[C@H](c1ccc(N)cc1)[C@@H](CC)c1ccc(N)cc1 1509129 YORVBACNZYWHKD-HDICACEKSA-N 268.404 4.538 0 40 CJAB CCc1cc(C)cc(NC(=O)O[C@H]2CCCC[C@@H]2C)c1 1590177 KVTMBEAONBZHPX-BBRMVZONSA-N 275.392 4.685 0 40 CJAB CCCC[C@@H](C(=O)O)c1ccc(-c2ccccc2)cc1 1734025 MGZPEPHDIXDHFK-QGZVFWFLSA-N 268.356 4.712 0 40 CJAB O=C(CCc1cc(F)cc(Cl)c1)c1cc(F)cc(F)c1 2517777 FZDPXZQWBKCMJH-UHFFFAOYSA-N 298.691 4.573 0 40 CJAB CCCOc1ccc(-c2nc(-c3ccc(C)cc3)no2)cc1 3583867 QYDQDSUXAYULPW-UHFFFAOYSA-N 294.354 4.501 0 40 CJAB CCCCN(CCCC)C[C@H]1C[C@@H](C(C)(C)C)CC[C@@H]1O 4726203 COGQOBIDAHDXOB-SQNIBIBYSA-N 297.527 4.712 0 40 CJAB Cn1c(-c2ccc3ccccc3c2)cc2ccccc21 4734689 XZUDJVTVBWAWIV-UHFFFAOYSA-N 257.336 4.999 0 40 CJAB Cc1cccc2cc(C(=O)Nc3ccc(Cl)cc3)oc12 41306652 APVPLBSGPVDNSZ-UHFFFAOYSA-N 285.730 4.647 0 40 CJAB CC1(C)C(Cl)(Cl)C12[C@H]1CC[C@@H]2c2ccccc21 71785913 ATSCGHFTUOXYIV-ONXXMXGDSA-N 267.199 4.861 0 40 CJAB CCCN1CCC[C@@H]1c1cccnc1Sc1ccccc1 72217662 FMNYSNTZDAQWSH-QGZVFWFLSA-N 298.455 4.780 0 40 CJAB CC(C)c1cccc(NC(=O)c2cccc3c2CCCC3)c1 98073358 OWFHJDANXYCYGP-UHFFFAOYSA-N 293.410 4.941 0 40 CJAB CC[C@@H](C)C(=O)c1ccc(Cl)cc1C(F)(F)F 575361085 QHNZVJNGOOUWNT-SSDOTTSWSA-N 264.674 4.588 0 40 CJAB Cc1ccc(NC(=O)[C@@H]2[C@@H](C=C(Cl)Cl)C2(C)C)cc1 41998 CMYPZTCLCLASPK-YPMHNXCESA-N 298.213 4.525 0 40 CJAB Cc1cccc(COc2c(Cl)cc(C=O)cc2Cl)c1 565994 FUAITXAECZEBCA-UHFFFAOYSA-N 295.165 4.693 0 40 CJAB CSc1ccc(CCC(=O)c2cccc(Cl)c2)cc1 2516658 UTDIBSPMPMQXIP-UHFFFAOYSA-N 290.815 4.877 0 40 CJAB Cc1ccc(C)c(Cn2c(C(C)C)nc3ccccc32)c1 5545675 ALLLNTBTFDUXDE-UHFFFAOYSA-N 278.399 4.825 0 40 CJAB Fc1ccc(-c2csc(-c3ccsc3)n2)cc1F 8102591 ATNWYFSBSMLPMN-UHFFFAOYSA-N 279.336 4.817 0 40 CJAB Cc1ccc(NC(=S)Nc2cccc(C)c2C)c(C)c1 13788661 GARKVADIKVPRSS-UHFFFAOYSA-N 284.428 4.729 0 40 CJAB Cc1ccc(N)c(Oc2cc(C)c(Cl)c(C)c2)c1 14629772 DYOLXPJCPXUSFQ-UHFFFAOYSA-N 261.752 4.640 0 40 CJAB CC[C@@H](OC)c1ccc(Br)c2ccccc12 85391254 LWFUGYYNHFYNBT-CQSZACIVSA-N 279.177 4.700 0 40 CJAB CSc1ccc(C(=O)c2ccc(Cl)cc2Cl)cc1 89064315 NPBNVTGHFDDJTA-UHFFFAOYSA-N 297.206 4.946 0 40 CJAB Brc1ccc2c(Cc3ccccc3)c[nH]c2c1 103016097 HRCBEQHSNADTRH-UHFFFAOYSA-N 286.172 4.521 0 40 CJAB CC[C@@H](C(=O)c1cc(C)c(OC)c(C)c1)c1ccccc1 211361393 QSYQSKXEMRJBGN-QGZVFWFLSA-N 282.383 4.689 0 40 CJAB O=C(/C=C/c1ccc(Cl)cc1)Nc1cccc(Cl)c1 63933 NFNAVQGBWXSRFH-RMKNXTFCSA-N 292.165 4.645 0 40 CJAB O=C(O)C1CCC(c2ccc(-c3ccccc3)cc2)CC1 208602 LBTWQJBAENCWKC-UHFFFAOYSA-N 280.367 4.712 0 40 CJAB CCCc1c(C)nc2c(Cl)cccc2c1Cl 291363 AXZYKRRPFRYNMM-UHFFFAOYSA-N 254.160 4.803 0 40 CJAB CC1=CC(C)(C)c2ccccc2N1Cc1ccccc1 974755 WRVFWRNLNHJDSF-UHFFFAOYSA-N 263.384 4.888 0 40 CJAB Clc1ccc(C2=Nc3cc(Cl)ccc3OC2)cc1 1404552 XRMVNZGSGIZEDW-UHFFFAOYSA-N 278.138 4.507 0 40 CJAB CCOc1ccc(Nc2cccc3ccccc23)cc1 1683374 FMRXMCKJBASAKX-UHFFFAOYSA-N 263.340 4.982 0 40 CJAB C[N+](C)(C)c1ccc(C=Cc2ccc3ccccc3n2)cc1 3845699 HVEOWOAYACQWGE-UHFFFAOYSA-N 289.402 4.602 0 40 CJAB Clc1ccc2oc3c(Nc4ccccc4)ncnc3c2c1 5163424 RZIRHMNZUZYADF-UHFFFAOYSA-N 295.729 4.773 0 40 CJAB CC(C)CCn1c(/C=C/c2ccco2)nc2ccccc21 5235189 XGERDWVIWWODFN-MDZDMXLPSA-N 280.371 4.846 0 40 CJAB CO[C@H](C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 8581175 YWUVHLCPQKQMRU-LLVKDONJSA-N 264.409 4.695 0 40 CJAB C[C@@H]1Cc2ccccc2N1C(=O)c1ccc(C(C)(C)C)cc1 11614186 LZZPLOWCNRORQF-CQSZACIVSA-N 293.410 4.576 0 40 CJAB Clc1ccccc1[C@@H]1O[C@@H]1c1ccccc1Cl 15022533 CYHHHQOGWYZTGK-OKILXGFUSA-N 265.139 4.806 0 40 CJAB CC(C)c1ccc(NC(=O)Cc2ccccc2Cl)cc1 15509477 KCKFQLPMPSFKPU-UHFFFAOYSA-N 287.790 4.645 0 40 CJAB Cc1ccc(COc2ccc(CNC3CCCC3)cc2)cc1 20873711 JCUDHUKUYGYGFH-UHFFFAOYSA-N 295.426 4.606 0 40 CJAB O=C(Nc1cccc(Cl)c1)Nc1ccc(Cl)cc1F 44845036 ZXDBXDGWPLTWOA-UHFFFAOYSA-N 299.132 4.777 0 40 CJAB CC(C)CN(Cc1cccc(Br)c1)CC(C)C 95915319 QQJSVSNZSJUDCO-UHFFFAOYSA-N 298.268 4.563 0 40 CJAB CCNc1cc(C)c2oc(-c3ccccc3C)nc2c1 226282314 JTENJWFEGNEBMT-UHFFFAOYSA-N 266.344 4.543 0 40 CJAB CCCC[C@@H](CC)C(=O)c1cccc(OC(C)C)c1 229267848 NXKIQJQVIKXHNY-CQSZACIVSA-N 262.393 4.873 0 40 CJAB C[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)CCC[C@H]12 253595435 DJTOLSNIKJIDFF-RBSDREOVSA-N 276.464 4.780 0 40 CJAB CCC[C@@H](C)C(=O)c1ccccc1OC(F)(F)C(F)F 575361065 PWKUZURSYKRVSK-SECBINFHSA-N 292.272 4.542 0 40 CJAB c1ccc(C[C@@H](NC2CCCCC2)c2ccccc2)cc1 1665314 ZGJIFRNFPMHBEU-HXUWFJFHSA-N 279.427 4.893 0 40 CJAB CCCCCc1nn2cc(-c3cc(C)ccc3C)nc2s1 7995000 MFUODQMLJPGSGL-UHFFFAOYSA-N 299.443 4.807 0 40 CJAB Cc1ccc(F)cc1NC(=O)/C=C/c1ccc([C@H]2C[C@@H]2C)o1 12798122 KAKMMAWEBXIZFX-XIACAKRESA-N 299.345 4.502 0 40 CJAB CCCCOc1ccc([C@@H]2CC[C@@H](C(C)=O)[C@@H](C)C2)cc1 13152319 MZUGNHBVTRMXGW-POZUXBRTSA-N 288.431 4.974 0 40 CJAB Cc1cc(Cl)ccc1NCc1cccc2[nH]ccc12 15423619 HDWVACSWWPXVQO-UHFFFAOYSA-N 270.763 4.742 0 40 CJAB C[C@H](N[C@H](C)c1cccnc1)c1cccc2ccccc12 20136878 YGNNREROHKAGEN-CABCVRRESA-N 276.383 4.647 0 40 CJAB Cc1cccc(NC(=O)N2CCC[C@H]2c2cccc(C)c2)c1 36620749 BCXRVYCWQWITDX-SFHVURJKSA-N 294.398 4.672 0 40 CJAB Fc1cc(Br)ccc1-n1ccc2ccccc21 95915725 JYMUSPMPBFBAJY-UHFFFAOYSA-N 290.135 4.532 0 40 CJAB CCSc1ccccc1C(=O)N[C@@H](C)c1ccc(C)cc1 113958385 XHPUEIGCJMBKDC-AWEZNQCLSA-N 299.439 4.598 0 40 CJAB CC(C)(C)C(=O)c1ccc(-c2ccccc2)c(F)c1 575242717 IRIHEJXDLQLMAJ-UHFFFAOYSA-N 256.320 4.722 0 40 CJAB c1ccc(-c2ccc(-c3ccc(C4CNC4)cc3)cc2)cc1 1857794089 KXOZJMBRIWBELI-UHFFFAOYSA-N 285.390 4.707 0 40 CJAB CCN(CC)Cc1csc2ccc(Br)cc12 345321 UCKBCOASIUMSBQ-UHFFFAOYSA-N 298.249 4.506 0 40 CJAB CC(C)=C[C@@H]1[C@H](C(=O)OCc2ccc(C)cc2C)C1(C)C 1711313 FHNKBSDJERHDHZ-IAGOWNOFSA-N 286.415 4.585 0 40 CJAB CCc1ccccc1NC(=O)c1cccc(C(F)(F)F)c1 3557641 DJBIOIURUVHPLP-UHFFFAOYSA-N 293.288 4.520 0 40 CJAB CCCn1c(CSc2ccccc2)nc2ccccc21 5235846 FXMFUCKSIPPJJZ-UHFFFAOYSA-N 282.412 4.739 0 40 CJAB C[C@@]12CCC[C@@H]1[C@@H]1CC[C@H]3CC(=O)C[C@]3(C)[C@@H]1CC2 5275679 TTYWRTKFJILMKA-SDAJNKIFSA-N 260.421 4.598 0 40 CJAB COc1cccc(CSc2nc3ccccc3s2)c1 6407299 RZWONDXUOOBBST-UHFFFAOYSA-N 287.409 4.597 0 40 CJAB Cc1cc(Oc2ccc(N)cc2Cl)cc(C)c1Cl 14630076 IOVGTLBGPQGCST-UHFFFAOYSA-N 282.170 4.985 0 40 CJAB Nc1ccc(Oc2cccc(Cl)c2)cc1C(F)(F)F 14630368 CAHGSHKYEHFUCD-UHFFFAOYSA-N 287.668 4.733 0 40 CJAB CC1(C)c2cc(Br)ccc2-c2ccc(C#N)cc21 34397262 XNBYZTWZUOOWLL-UHFFFAOYSA-N 298.183 4.627 0 40 CJAB COc1cccc(Nc2cc(C)c3cc(C)cc(C)c3n2)c1 41127805 VMADRQMUQKSLLP-UHFFFAOYSA-N 292.382 4.912 0 40 CJAB Fc1ccc(-c2nc3c(Cl)cccc3s2)cc1 45920931 UVBRXPXIHVKSEX-UHFFFAOYSA-N 263.724 4.756 0 40 CJAB CCC[C@@H](C)C(=O)c1ccc(Br)c(Cl)c1 233272309 KZFJMPJFORYSLT-MRVPVSSYSA-N 289.600 4.721 0 40 CJAB O=C(Oc1ccc(-c2ccccc2)cc1)c1cccs1 242026 ZHEGWMONGXPPSI-UHFFFAOYSA-N 280.348 4.634 0 40 CJAB Nc1c(Br)cc2c3c(cccc13)-c1ccccc1-2 1574367 OXVXIPULJHJXCK-UHFFFAOYSA-N 296.167 4.832 0 40 CJAB Cc1cccc(CCC(=O)c2c(C)cccc2C)c1C 2517443 YWDVVEVZFUZZPU-UHFFFAOYSA-N 266.384 4.736 0 40 CJAB Cc1ccc(C(=O)CCc2c(C)cccc2C)c(C)c1 2517597 RKXNIDAZVHZGMK-UHFFFAOYSA-N 266.384 4.736 0 40 CJAB c1ccc(CSc2cccc3cccnc23)cc1 3212714 AVPVANRFTGKWSN-UHFFFAOYSA-N 251.354 4.527 0 40 CJAB CC(C)Cc1ccc([C@@H](C)C(=O)Nc2ccc(F)cc2)cc1 4659281 MQFQMZRNCOTNKD-CQSZACIVSA-N 299.389 4.766 0 40 CJAB CC(C)CCN(CCC(C)C)C(=S)Nc1ccccc1 5453549 UZVPRYKWEWRANO-UHFFFAOYSA-N 292.492 4.778 0 40 CJAB Cc1[nH]c2c(ccc3ccccc32)c1[C@@H]1[C@@H](CCN)C1(C)C 5477672 RVAAARCEFQOBAS-AEFFLSMTSA-N 292.426 4.718 0 40 CJAB CCC[C@H]1CCCN2CCCc3c([nH]c4ccccc34)[C@]12C 6415606 HFTKZFPMMURMOX-YWZLYKJASA-N 296.458 4.841 0 40 CJAB biogenic CC(C)c1ccccc1OC(F)(F)[C@H](F)C(F)(F)F 36532527 DHZQKGHLDUVFPM-SNVBAGLBSA-N 286.215 4.682 0 40 CJAB Cc1ccc(CCC(=O)c2ccc(C(F)(F)F)cc2)cc1 43212060 VRQCPXBMGSEYLT-UHFFFAOYSA-N 292.300 4.829 0 40 CJAB CCc1cccc(Nc2ncnc3cc(Cl)ccc23)c1 48331888 GFOCDLYNEHXBAM-UHFFFAOYSA-N 283.762 4.589 0 40 CJAB CC(C)(C)C(=O)c1c(O)c(Cl)cc(Cl)c1Cl 52068561 JIDMGMORMZYRFT-UHFFFAOYSA-N 281.566 4.581 0 40 CJAB Cc1cc(C(=O)C[C@H](C)CC(C)(C)C)ccc1F 94073462 MIOWSVOEPXXRSC-NSHDSACASA-N 250.357 4.779 0 40 CJAB Cc1ccc(Cl)cc1NC(=O)c1cccc(Cl)c1 514104 SKKLLPWEJLQINJ-UHFFFAOYSA-N 280.154 4.554 0 40 CJAB CC(C)=C[C@@H]1[C@@H](C(=O)OCc2ccc(C)cc2C)C1(C)C 1711314 FHNKBSDJERHDHZ-SJORKVTESA-N 286.415 4.585 0 40 CJAB Brc1ccccc1-c1nc2ccccc2s1 3161592 QWRINZRJGGMRTJ-UHFFFAOYSA-N 290.185 4.726 0 40 CJAB O=C(O)c1ccccc1C(c1ccccc1)c1ccccc1 5734614 WEGHDRZIDAWVKB-UHFFFAOYSA-N 288.346 4.565 0 40 CJAB CN(C(=O)c1ccc(-c2ccccc2)cc1)c1ccccc1 6625564 OWUKKBKCYSHARY-UHFFFAOYSA-N 287.362 4.630 0 40 CJAB Cc1ccccc1Oc1ccc(NC(=O)c2ccco2)cc1 8473400 GTXJEWGZDCQXEH-UHFFFAOYSA-N 293.322 4.633 0 40 CJAB CCc1ccc(CCC(=O)Nc2c(C)cccc2CC)cc1 10329926 MZWACCWEFYXFHZ-UHFFFAOYSA-N 295.426 4.691 0 40 CJAB C[C@@H](N)c1ccc(Oc2cc(Cl)cc(Cl)c2)cc1 36814393 UHVARKDYFWHFMA-SECBINFHSA-N 282.170 4.805 0 40 CJAB Nc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 405716 SVPKJVZSWCOADM-UHFFFAOYSA-N 297.361 4.546 0 40 CJAB CC1CCN([C@@H](Cc2ccccc2)c2ccccc2)CC1 1666357 LXGMDXUEOQQDDU-FQEVSTJZSA-N 279.427 4.702 0 40 CJAB CC(C)(C)c1ccc(NC(=O)/C=C/c2cccs2)cc1 3220488 FEBVVSQTXDHMST-ZHACJKMWSA-N 285.412 4.698 0 40 CJAB Cc1ccc(C)c(NC(=O)OC/C=C\c2ccccc2)c1 4771263 OEOXYUCGWSDXBL-TWGQIWQCSA-N 281.355 4.565 0 40 CJAB CCCCNCc1ccc(-c2cccc(Cl)c2C)o1 7261718 BJRZXUOGVONHOQ-UHFFFAOYSA-N 277.795 4.798 0 40 CJAB Cc1ccc(-c2nc3n(c2-c2ccccc2)CCCC3)cc1 26506848 RDFICDHOUQLJKV-UHFFFAOYSA-N 288.394 4.862 0 40 CJAB CCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@H]12 28627843 HJKAXJBZYISPAD-MLYOOKFZSA-N 298.426 4.511 0 40 CJAB CC[C@@H](NC(=O)c1cccc(Cl)c1)c1ccc(C)cc1 38754827 ROLMEUUGIBDJNP-MRXNPFEDSA-N 287.790 4.530 0 40 CJAB CC[C@@H](c1ccccc1)[C@@H]1CCCN1C(=O)C1CCCCC1 71844351 OGSKXRFEGGUUIN-OALUTQOASA-N 299.458 4.752 0 40 CJAB CC(C)CO[C@H](CC(C)C)c1ccc(S)cc1 72220260 DSFJFIGRUXLIKS-OAHLLOKOSA-N 252.423 4.735 0 40 CJAB FC(F)(F)c1c(-c2ccccc2)cnn1-c1ccccc1 90557445 AJMKXTIAGKPWKK-UHFFFAOYSA-N 288.272 4.558 0 40 CJAB CC1(C)[C@H]2CC[C@@H](C2)[C@@]12CC(F)(F)C(F)(F)S2 104147198 SSMAAUIVQWXNAR-NRPADANISA-N 268.319 4.546 0 40 CJAB CC(C)c1ccc(NC(=S)NC2(C)CCCCC2)cc1 225843881 CCNGAURFNYHFFJ-UHFFFAOYSA-N 290.476 4.819 0 40 CJAB Clc1ccc(Cn2cnc3cccc4cccc2c43)cc1 4155123 HUCNKBLXECVLOT-UHFFFAOYSA-N 292.769 4.891 0 40 CJAB CCOc1ccc2nc(S[C@@H](C)c3ccccc3)[nH]c2c1 5799679 NPYHWRLNDNACBS-LBPRGKRZSA-N 298.411 4.815 0 40 CJAB C[C@H](Sc1nc2ccccc2n1C)c1ccc(F)cc1 8807647 DPJJWPHNHNVHHD-NSHDSACASA-N 286.375 4.566 0 40 CJAB Cc1ccc(NC(=S)Nc2cccc(F)c2)cc1Cl 13786760 RIGBGVIDBHZTCP-UHFFFAOYSA-N 294.782 4.596 0 40 CJAB Clc1ccc(-c2nc3cc(Cl)cnc3[nH]2)c(Cl)c1 16385112 PJLIDEADCUPBLO-UHFFFAOYSA-N 298.560 4.585 0 40 CJAB CC[C@H](C)Oc1cccc(NCc2ccccc2C)c1 19737548 RWBAZSHFVVJODE-HNNXBMFYSA-N 269.388 4.784 0 40 CJAB CCCCCCOc1ccc(C)cc1Br 20519783 FBPIRSDZZMDDGA-UHFFFAOYSA-N 271.198 4.717 0 40 CJAB CC(C)(C)c1csc(Nc2ccc(Cl)cc2)n1 35613758 PGTLLXPOURYZEU-UHFFFAOYSA-N 266.797 4.838 0 40 CJAB Cc1ccc(CCC(=O)c2ccc(Cl)cc2F)cc1 43212066 PLTWUQBGRVJXDR-UHFFFAOYSA-N 276.738 4.603 0 40 CJAB Fc1ccc(-c2nc3ccccc3s2)cc1Cl 57351560 CHXOZUDGWJNBTH-UHFFFAOYSA-N 263.724 4.756 0 40 CJAB O=C(c1ccc(F)c(Cl)c1)c1cccc2ccccc12 95916177 ZSOBIZZMAUISQJ-UHFFFAOYSA-N 284.717 4.863 0 40 CJAB C[C@]12CCC[C@@H](C[C@H]3[C@@H]4CCC[C@]4(C)CC[C@H]31)C2=O 104131252 NTOXLBGWBJNMLB-JVSYPLCOSA-N 260.421 4.598 0 40 CJAB C[Si](C)(C)C[C@@H](c1ccccc1)[C@H](O)c1ccccc1 195767825 QOQLYXJRUDNSAM-ZWKOTPCHSA-N 284.475 4.842 0 40 CJAB Cc1cccc([C@@H](O)c2ccc3c(c2)oc2ccccc23)c1 226296277 JFXPHVDZDWPWQE-HXUWFJFHSA-N 288.346 4.976 0 40 CJAB Cc1cccc(C)c1NC(=O)c1ccc(Cl)c(Cl)c1 365015 UMELVEFCFARZKK-UHFFFAOYSA-N 294.181 4.863 0 40 CJAB CSc1ccc(NC(=O)SCc2ccccc2)cc1 1738427 DKSVVLDPJSGMLG-UHFFFAOYSA-N 289.425 4.874 0 40 CJAB Fc1ccccc1-c1csc(-c2ccccc2)n1 2629568 QIVJCRDHLPTPCL-UHFFFAOYSA-N 255.317 4.616 0 40 CJAB CCCCC/C(=C\c1ccccc1)[C@@H]1OCC[C@H](C)O1 4692666 PIPUCNPURYFPQU-MWZLPJONSA-N 274.404 4.802 0 40 CJAB C[C@@H](NCc1ccccn1)c1ccc(-c2ccccc2)cc1 8403263 VLDVXCCRGBQTHY-MRXNPFEDSA-N 288.394 4.599 0 40 CJAB Cc1ccc2oc(-c3ccccc3)c/c(=N\CC(C)C)c2c1 12374208 NLECWVRDKVXVOZ-DYTRJAOYSA-N 291.394 4.965 0 40 CJAB CC(C)=C[C@H]1[C@H](C(=O)Nc2ccccc2Cl)C1(C)C 27028425 SIFRPBXALWORPV-SMDDNHRTSA-N 277.795 4.517 0 40 CJAB Cc1c(F)cccc1NC(=S)Nc1ccc(Cl)cc1 71326010 LRAFDOFFOWCGEG-UHFFFAOYSA-N 294.782 4.596 0 40 CJAB Cc1cc(C)c2nc(-c3cc(N)ccc3Cl)sc2c1 73635426 LWAVWJPKCZZJTD-UHFFFAOYSA-N 288.803 4.816 0 40 CJAB C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)CC[C@H]12 2049238416 QUKZBUCPOSYYFO-LUMDGCDRSA-N 276.464 4.780 0 40 CJAB Cc1cc(Cl)ccc1OC(=O)Nc1ccccc1Cl 1732635 DZOYGMNVQJOBJQ-UHFFFAOYSA-N 296.153 4.913 0 40 CJAB Cc1ccc(C)c(NC(=O)Oc2ccc(F)cc2Cl)c1 1741858 GXLRVIIRVJQLSS-UHFFFAOYSA-N 293.725 4.707 0 40 CJAB O=C(CCc1ccc(F)cc1)c1cccc(Cl)c1Cl 2517406 PHJJUOYBXDRPFB-UHFFFAOYSA-N 297.156 4.948 0 40 CJAB O=C(O)CCC[C@H]1CCCc2c1ccc1ccccc21 5699752 ZNJCQFALOSSXNH-CYBMUJFWSA-N 268.356 4.515 0 40 CJAB CC(C)c1ccccc1N1C(=O)c2ccccc2NC1(C)C 6659245 TUVYZXPPXKNOQL-UHFFFAOYSA-N 294.398 4.618 0 40 CJAB CC[C@H](C)[C@H](C(=O)Nc1ccc(C)cc1)c1ccccc1 7651939 DSUGVYFOEXQUFW-YJBOKZPZSA-N 281.399 4.763 0 40 CJAB Cc1ccccc1-c1cn(-c2ccccc2)c(=S)[nH]1 12561885 GEVCSCUGLVKSHA-UHFFFAOYSA-N 266.369 4.510 0 40 CJAB Cc1ccc2[nH]c(COc3ccc(C(C)C)cc3)nc2c1 21658826 WFDIXXYLAPVVIM-UHFFFAOYSA-N 280.371 4.574 0 40 CJAB CC[C@@H](C)NC(=O)c1ccc(-c2ccc(Cl)cc2)s1 22608921 JDOHBPKOLAAJGE-SNVBAGLBSA-N 293.819 4.597 0 40 CJAB CC(=O)c1ccc(NCc2ccc(Cl)c(Cl)c2)cc1 41570800 SBDJZJCBPPSNJM-UHFFFAOYSA-N 294.181 4.808 0 40 CJAB Cc1ccc2nc(/C=C/c3c[nH]nc3C(C)(C)C)ccc2c1 63277405 SDFOUHRGXVWNRW-VQHVLOKHSA-N 291.398 4.734 0 40 CJAB CCc1cccc(NC(=S)Nc2cccc(F)c2C)c1 71325969 SZDMDIAFJYGLHY-UHFFFAOYSA-N 288.391 4.505 0 40 CJAB CCN1CCC[C@@H]1c1ccc(SC2CCCCC2)nc1 72217232 YBNWZKPZRGDDPA-MRXNPFEDSA-N 290.476 4.663 0 40 CJAB CC(C)c1ccc(NC(=O)[C@@H](C)c2ccccc2)cc1 85423492 FLZIDOOWIFXADG-AWEZNQCLSA-N 267.372 4.552 0 40 CJAB Cc1cc(C=O)cc2c1N(CC(C)C)C(C)(C)C[C@@H]2C 223184950 WQPAOTJXZIWCNH-AWEZNQCLSA-N 273.420 4.556 0 40 CJAB CCc1ccc(C(=O)c2ccc3c4c(cccc24)CC3)cc1 226295520 HBSWHFKYCGUUOB-UHFFFAOYSA-N 286.374 4.732 0 40 CJAB Cc1cccc(CC[C@@H](C)c2nc3ccccc3[nH]2)c1 1272570 HBQNWFAILRVGJN-CQSZACIVSA-N 264.372 4.608 0 40 CJAB CC1(CC(=O)OCc2ccccc2)C2CC3CC(C2)CC1C3 1396528 FLLFSNKZCPVSKT-UHFFFAOYSA-N 298.426 4.582 0 40 CJAB CCCC[C@@H]1C[C@@H]1C(=O)Nc1cccc2ccccc12 4361282 OZIHWJNQKZNHID-ZBFHGGJFSA-N 267.372 4.605 0 40 CJAB CCC(=O)c1ccc([C@H]2C[C@@H]2c2ccccc2)cc1 4764240 KDWVRFARXGBRIN-IAGOWNOFSA-N 250.341 4.550 0 40 CJAB Cc1ccc2[nH]c3c(c2c1)CCC[C@@]3(C)NC1CCCCC1 4822823 BUQQQAKIMTZBMC-HXUWFJFHSA-N 296.458 4.950 0 40 CJAB CCOP(=O)(C[C@H](C)[C@H]1CC=C(C)CC1)OCC 5081042 GJGRRFCWPJYRAX-KBPBESRZSA-N 274.341 4.635 0 40 CJAB CCCCC(=O)Nc1ccc(Nc2ccccc2)cc1 5927066 DKZLTAJJGGHPKA-UHFFFAOYSA-N 268.360 4.559 0 40 CJAB OCc1ccc(-c2ccc(-c3cccs3)s2)s1 6567211 WAYZWWNNJZMQCQ-UHFFFAOYSA-N 278.423 4.697 0 40 CJAB biogenic,in-vitro Cc1ccc(C)c(NC(=S)Nc2ccc(F)cc2C)c1 6965483 MFYLXOXBKCPUDQ-UHFFFAOYSA-N 288.391 4.560 0 40 CJAB CC(C)Sc1ccccc1C(=O)Nc1ccc(F)cc1 8558837 CCJWCYLEUPVVBW-UHFFFAOYSA-N 289.375 4.579 0 40 CJAB CCc1ccc(CC(=O)Nc2cccc3ccccc23)cc1 10812433 ZZMZXRNMYFNKCO-UHFFFAOYSA-N 289.378 4.583 0 40 CJAB C[C@]1(Cl)C(=O)C[C@H](c2ccccc2)[C@@H]1c1ccccc1 14920721 QRBQQPHYLRNNPH-NJAFHUGGSA-N 284.786 4.524 0 40 CJAB CCSc1ccccc1NC(=O)c1ccc(Cl)cc1 20461547 HZYOTNJZUZZOJU-UHFFFAOYSA-N 291.803 4.704 0 40 CJAB CSc1ccc(NC(=O)[C@H]2[C@@H](C=C(C)C)C2(C)C)cc1 22007952 MLAAEIYFLUZWAH-HUUCEWRRSA-N 289.444 4.585 0 40 CJAB Cc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1C 41796 VUXKCSFPYSJYQA-UHFFFAOYSA-N 294.181 4.863 0 40 CJAB CCc1ccccc1Nc1cc(C)nc2c(OC)cccc12 142059 PKOFUBFHIOXRLQ-UHFFFAOYSA-N 292.382 4.858 0 40 CJAB COc1ccc2nc(C)cc(SCc3ccccc3)c2c1 308497 WZBURWGBSZMYGK-UHFFFAOYSA-N 295.407 4.844 0 40 CJAB Cc1ccc(CCC(=O)c2ccc(C)cc2C)c(C)c1 2517493 CUSTZEYVNXSYTK-UHFFFAOYSA-N 266.384 4.736 0 40 CJAB Clc1ccc(-c2nnc(Cl)c3ccccc23)cc1 8393120 SKUNXRMKTUJMLK-UHFFFAOYSA-N 275.138 4.604 0 40 CJAB O=Cc1cc(Cl)cc(Cl)c1OCc1ccc(F)cc1 35662225 YRXOXUDYMCRQIT-UHFFFAOYSA-N 299.128 4.524 0 40 CJAB Cc1ccc(C(=O)c2cccc3ccccc23)c(C)c1 37356723 QRLLVXWFBDORND-UHFFFAOYSA-N 260.336 4.688 0 40 CJAB CC[C@H](C)c1ccc(OCC[C@H]2CCCCN2)c(Cl)c1 42770831 PVSJATPAESKERT-DZGCQCFKSA-N 295.854 4.765 0 40 CJAB CC1(C)O[C@@H](c2ccccc2)c2cccn2-c2ccccc21 98174893 MBKBBDDYQVADOL-IBGZPJMESA-N 289.378 4.832 0 40 CJAB CSc1ccc(-c2nc(S)c(-c3ccccc3)[nH]2)cc1 101426756 CECINSYWVMLPOF-UHFFFAOYSA-N 298.436 4.754 0 40 CJAB Nc1cc(-c2nc3c(ccc4ccccc43)o2)ccc1Cl 216762776 RFOOQMGGCONWFP-UHFFFAOYSA-N 294.741 4.884 0 40 CJAB Nc1ccccc1COc1ccc(Oc2ccccc2)cc1 386936854 OQSQUIZZPAFLIO-UHFFFAOYSA-N 291.350 4.640 0 40 CJAB CC(C)=CCP(=O)(OC(C)(C)C)OC(C)(C)C 2049251905 JAQWZEHHHQWWFD-UHFFFAOYSA-N 262.330 4.776 0 40 CJAB CCc1ccc(C(=O)Nc2cccc3ccccc23)cc1 3026551 VYYDNUDQUVPTFR-UHFFFAOYSA-N 275.351 4.655 0 40 CJAB Cc1cc(C)c(O)c([C@@H]2C[C@H]3CC[C@]2(C)C3(C)C)c1 4428990 ZOMWPAHEBIICIQ-XUWXXGDYSA-N 258.405 4.939 0 40 CJAB CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)[C@@H](C)c1ccccc1 4569325 HZQGVIGDGRFMNJ-CWLKWCNXSA-N 288.431 4.794 0 40 CJAB Cc1cc(-c2cc3ccccc3o2)nc2ccccc12 5587401 GSRVNVNLLVEZQD-UHFFFAOYSA-N 259.308 4.956 0 40 CJAB Cc1ccc(F)c(NC(=S)Nc2ccc(C)c(C)c2)c1 6965447 IYAAYLBFTWMBKF-UHFFFAOYSA-N 288.391 4.560 0 40 CJAB Cc1cc(C)cc(Nc2cc(-c3ccccc3)nc(C)n2)c1 8614905 ZKDSJJFFAUDWGQ-UHFFFAOYSA-N 289.382 4.812 0 40 CJAB C[C@H](SCc1ccccc1)C(=O)c1c[nH]c2ccccc12 22703561 JTZSBMGOHAAGFV-ZDUSSCGKSA-N 295.407 4.673 0 40 CJAB Clc1ccc(-c2csc(-c3ccco3)n2)cc1 25204457 WAAGBSLHBMJRNB-UHFFFAOYSA-N 261.733 4.724 0 40 CJAB Cc1cc(C)c(-c2csc(-c3cccc(N)c3)n2)c(C)c1 36912327 AVQWYQIMTQHCSY-UHFFFAOYSA-N 294.423 4.985 0 40 CJAB Clc1ccc2[nH]c(C34CC5CC(CC(C5)C3)C4)nc2c1 70275582 BGFVCVFVOWSABD-UHFFFAOYSA-N 286.806 4.684 0 40 CJAB C[C@H](N(C)Cc1c(Cl)ccc2cccnc12)C1(C)CC1 75108163 ADSLRPCRANMQKG-LBPRGKRZSA-N 288.822 4.509 0 40 CJAB CCc1ccc(-c2cc(-c3cccc(C)c3)[nH]n2)cc1 95094780 AZYGBKDIECFWEB-UHFFFAOYSA-N 262.356 4.615 0 40 CJAB Clc1cc(C2CCCCC2)nc(-c2ccccc2)n1 96524134 VXDDJMIGZDGCCJ-UHFFFAOYSA-N 272.779 4.845 0 40 CJAB Cc1cc(OCc2ccccc2)ccc1C(=O)C(C)(C)C 381900305 GYVJKKRWRCEFKC-UHFFFAOYSA-N 282.383 4.803 0 40 CJAB CC[C@H](C)c1ccc(NC(=O)c2ccc(F)cc2)cc1 318078 WMIBEYCOEVRUDP-LBPRGKRZSA-N 271.335 4.592 0 40 CJAB Cc1cc2c(cc1C)CN(c1cc(Cl)ccc1C)C2 559641 LDJYPJFOOLTWKR-UHFFFAOYSA-N 271.791 4.785 0 40 CJAB CCc1ccc(C(=O)Oc2ccc3ccccc3c2)cc1 3154905 ICAVCJJFKLBYCD-UHFFFAOYSA-N 276.335 4.621 0 40 CJAB Clc1ccc(-c2csc(-c3ccccn3)n2)s1 7845343 USDZKQMTBWVWEN-UHFFFAOYSA-N 278.789 4.587 0 40 CJAB Cc1cc(-c2ccc(Br)cc2)nc2ccccc12 7847479 WUVBOPSHRRBXIF-UHFFFAOYSA-N 298.183 4.973 0 40 CJAB Cc1ccc(C(C)C)cc1NC(=O)/C=C\c1ccccc1 17024121 HQCPBJNPKRQCQJ-BENRWUELSA-N 279.383 4.770 0 40 CJAB COc1cccc(NC[C@H](C)Oc2ccc(C(C)C)cc2)c1 19737879 WLXULUYHYDUVFS-HNNXBMFYSA-N 299.414 4.698 0 40 CJAB Cc1cc(NC(=O)Nc2cccc(Cl)c2)ccc1Cl 44845066 SXMKVKNJTDATQG-UHFFFAOYSA-N 295.169 4.946 0 40 CJAB Cc1ccc(F)cc1-c1cccc(Br)c1 95728107 FJIZXQGCDXWOAP-UHFFFAOYSA-N 265.125 4.564 0 40 CJAB CC[C@@H](C(=O)c1ccc(F)cc1C)c1ccccc1 165334435 CXYRJNZBWIZQID-OAHLLOKOSA-N 256.320 4.511 0 40 CJAB Oc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1 226291013 MJWXTQANCKAWHA-UHFFFAOYSA-N 280.110 4.507 0 40 CJAB O[C@H](c1ccccc1)c1ccc2c(c1)oc1ccccc12 226296237 CKTRUTDIBLJLEZ-LJQANCHMSA-N 274.319 4.668 0 40 CJAB Cc1ccc(N[C@H]2C[C@H](C)Nc3ccc(C)cc32)cc1 874267 FRYSDRKYEWCWRS-KSSFIOAISA-N 266.388 4.661 0 40 CJAB c1ccc2c(c1)nc([C@@H]1CCCO1)n2CCC1CCCCC1 4623993 OHLPZDPBKFCCAE-SFHVURJKSA-N 298.430 4.858 0 40 CJAB Cc1ccc(NC(=O)Nc2ccc(F)c(F)c2)cc1Cl 13320093 WYCNBVRUDZXSLZ-UHFFFAOYSA-N 296.704 4.571 0 40 CJAB C1=C(c2ccccc2)N=N[C@H]1C1=C[C@H](c2ccccc2)N=N1 68602979 IDVLLROJEOLIJR-CRAIPNDOSA-N 286.338 4.953 0 40 CJAB Cc1ccc(N(C)c2ccc(Br)cc2)cc1 95915774 KTDVOWKZGYRELU-UHFFFAOYSA-N 276.177 4.525 0 40 CJAB C[N+]1=C(c2ccccc2)CSc2c1ccc1ccccc21 100983459 AEOQXQDVMVVRPT-UHFFFAOYSA-N 290.411 4.709 0 40 CJAB COc1cc(Cl)c2[nH]c(-c3ccc(Cl)cc3)nc2c1 216915493 LEOSDYJCNIDOPB-UHFFFAOYSA-N 293.153 4.545 0 40 CJAB CCCC[C@@H](CC)C(=O)c1ccc(F)cc1Cl 575360988 YQTPAYPKYPKALV-SNVBAGLBSA-N 256.748 4.878 0 40 CJAB O=C1CCC([C@H]2CC[C@H](c3ccc(F)cc3)CC2)CC1 584578763 IYOATNCEEKCLOZ-HDJSIYSDSA-N 274.379 4.859 0 40 CJAB Cc1ccc(C)c(NC(=O)c2ccc(C(C)C)cc2)c1 483156 PXRJKDRJDURTNF-UHFFFAOYSA-N 267.372 4.679 0 40 CJAB Cc1cccc(C)c1-n1c(-c2ccccc2)c[nH]c1=S 3441740 DKUGUJCHUDMCCZ-UHFFFAOYSA-N 280.396 4.819 0 40 CJAB CCCCc1ccc(NC(=O)c2ccccc2OCC)cc1 4666210 MKWRYLUJUGSPFE-UHFFFAOYSA-N 297.398 4.680 0 40 CJAB CCc1ccc(Nc2cc(-c3ccccc3)nc(C)n2)cc1 11907764 CNNMFPOZRZHPKC-UHFFFAOYSA-N 289.382 4.758 0 40 CJAB N=C(Nc1ccccc1)N(c1ccccc1)c1ccccc1 17316200 RYCFRVNAZOREPC-UHFFFAOYSA-N 287.366 4.872 0 40 CJAB Cc1ccc([C@@H](C)NC(=O)/C=C/c2ccccc2Cl)cc1 20453065 LLNHZYUPPKAVJH-GCZGRYASSA-N 299.801 4.539 0 40 CJAB CC(C)CCn1c([C@H](C)N2CCCCC2)nc2ccccc21 21171066 BPGCJXAAQWGPQB-INIZCTEOSA-N 299.462 4.629 0 40 CJAB CN[C@@H](CCOc1cccc2ccccc12)c1ccccc1 36430136 SCPPXXMPTQHFGC-IBGZPJMESA-N 291.394 4.569 0 40 CJAB in-vitro Cc1ccc(-c2nc3c(C)cc(C)cc3s2)cc1 73635499 IOAJVKGAEBPZIQ-UHFFFAOYSA-N 253.370 4.889 0 40 CJAB CCCCCCOc1cc(Br)ccc1F 96543417 MJMMQLMGWYBNMZ-UHFFFAOYSA-N 275.161 4.547 0 40 CJAB c1ccc2sc(-c3ccc(N4CCCCC4)o3)nc2c1 409194549 POXOACNMMJZRNP-UHFFFAOYSA-N 284.384 4.547 0 40 CJAB O=Cc1ccc(-c2ccc(-c3ccc(O)cc3)s2)s1 514279689 JSLRCJCWFMDJRY-UHFFFAOYSA-N 286.377 4.662 0 40 CJAB CCc1ccccc1NC(=O)c1cccc(OCC(C)C)c1 513690 AWJLJNYZZRAUPC-UHFFFAOYSA-N 297.398 4.536 0 40 CJAB CC(C)c1nc2ccccc2n1Cc1ccc(Cl)cc1 572601 MSXRKHTWVZEAMZ-UHFFFAOYSA-N 284.790 4.861 0 40 CJAB O=C(CCc1ccccc1)c1ccc(Cl)cc1Cl 2516347 CHKGJRDHLQYPKB-UHFFFAOYSA-N 279.166 4.809 0 40 CJAB CCSc1ccccc1C(=O)Nc1c(C)cccc1CC 4725034 LXSVZKUIOLWAPI-UHFFFAOYSA-N 299.439 4.922 0 40 CJAB CCCC[C@@H](O)C[C@@H](Nc1ccccc1)c1ccccc1 6246130 MGANUSXHLSSRPX-RTBURBONSA-N 283.415 4.781 0 40 CJAB CC(C)CNCc1ccc(-c2ccc(Cl)cc2Cl)o1 6883635 ZBNRSFDBNFSHLV-UHFFFAOYSA-N 298.213 4.999 0 40 CJAB Cc1ccc(C(=O)N2c3ccccc3[C@H](C)CC2(C)C)cc1 16291940 ZWXREKRHVWTKPA-OAHLLOKOSA-N 293.410 4.928 0 40 CJAB C[C@@]12C[C@H](c3ccccc3N1)[C@H]1C[C@@]2(C)Nc2ccccc21 104214356 BUBFKGPFTSSQPA-OBMJPTGESA-N 290.410 4.716 0 40 CJAB Cc1ccc(CC(=O)Nc2ccc3ccccc3c2)c(C)c1 225603033 XQGNJCHCMTVLAQ-UHFFFAOYSA-N 289.378 4.638 0 40 CJAB Cc1cc(Br)cc(C)c1C(=O)CC(C)(C)C 381560882 QHZFVXCPSGUTFG-UHFFFAOYSA-N 283.209 4.685 0 40 CJAB Cc1c(Cl)cccc1NC(=S)Nc1ccc(F)cc1 46171 PUCIVFDQOOVFIW-UHFFFAOYSA-N 294.782 4.596 0 40 CJAB CC(C)C[C@H](C)NC(=O)c1ccc(-c2ccccc2)cc1 364048 UXGGVDVXBPVXRI-HNNXBMFYSA-N 281.399 4.518 0 40 CJAB Cc1ccc(C)c(NC(=O)c2oc3ccccc3c2C)c1 908222 PHFTZOVWLIREHB-UHFFFAOYSA-N 279.339 4.610 0 40 CJAB CC(C)CC(=O)O[C@H]1CCCC[C@@H]1C1CCCCC1 1608746 DXAZFEAMBMPRFO-CVEARBPZSA-N 266.425 4.715 0 40 CJAB COc1c(Cl)c(Cl)c2ncc(Cl)cc2c1Cl 1683315 XEZLVDXJNHFHSQ-UHFFFAOYSA-N 296.968 4.857 0 40 CJAB COc1ccc([C@@H](CCNCc2ccccc2)C(C)C)cc1 1810429 JKULGQNHTDOKGI-FQEVSTJZSA-N 297.442 4.615 0 40 CJAB biogenic Nc1cccc(Cl)c1OCc1cccc2ccccc12 14629208 OSQURHYMKYBGMA-UHFFFAOYSA-N 283.758 4.654 0 40 CJAB CC(C)(C)CC(C)(C)c1ccc(OC2CCNCC2)cc1 20005202 IVPAQNMMAMFRCL-UHFFFAOYSA-N 289.463 4.531 0 40 CJAB Cc1cc2nc(NCc3ccccc3)sc2cc1C 26422498 KLFKQFGLIHTGIP-UHFFFAOYSA-N 268.385 4.525 0 40 CJAB CC(C)N1CCC[C@H]1c1ccc(Sc2ccccc2)nc1 72217601 TTZYTYNACKZRQI-KRWDZBQOSA-N 298.455 4.778 0 40 CJAB Cc1ccc(C)c(-c2nc3cc(Cl)c(C)cc3[nH]2)c1 73639789 MCJSXLVIASMLFK-UHFFFAOYSA-N 270.763 4.809 0 40 CJAB Cc1ccc(NC(=O)N2CCCC[C@H]3CCCC[C@@H]32)cc1 95457587 KMHVSCYIUYAYMU-WBVHZDCISA-N 286.419 4.572 0 40 CJAB Cc1ccc(C2(c3ccc(C)cc3)SCCS2)cc1 339282 IBXVCWJSEGKCSS-UHFFFAOYSA-N 286.465 4.985 0 40 CJAB CCC(CC)COC(=O)CCCC1CCCCC1 1696934 LVBAPFYEALVZLS-UHFFFAOYSA-N 254.414 4.716 0 40 CJAB Cc1cc(CSc2nc3cc(Cl)ccc3s2)no1 5281631 PDWUWFCWRJVSTN-UHFFFAOYSA-N 296.804 4.538 0 40 CJAB CC(C)CCSc1ccccc1C(=O)C(F)(F)F 95731670 IERKTUOFPOMYMR-UHFFFAOYSA-N 276.323 4.570 0 40 CJAB Cc1ccccc1N(C)c1ccc(Br)c(F)c1 95915927 RIJMWJJXOQYOPV-UHFFFAOYSA-N 294.167 4.665 0 40 CJAB O=C(c1cc(F)cc(Cl)c1)c1ccc(F)c(Cl)c1 95916197 UKDSVMAPOAWRQI-UHFFFAOYSA-N 287.092 4.503 0 40 CJAB O=C(c1cccc(OCc2cccc(F)c2)c1)C1CCCC1 575357663 QXZGCXHVSHJGPD-UHFFFAOYSA-N 298.357 4.778 0 40 CJAB COCn1nc(-c2ccccc2)c2c1[C@H](C(C)C)CC[C@@H]2C 387851 RCTXBCQDFZWWAD-HOCLYGCPSA-N 298.430 4.791 0 40 CJAB FC(F)(F)c1cc(N2Cc3ccccc3C2)ccc1Cl 559659 LZZVOUGVDXETPL-UHFFFAOYSA-N 297.707 4.879 0 40 CJAB COc1ccc(-c2c(C)oc3cc(C)ccc23)cc1 2452828 OSKUNPGEYHFHIH-UHFFFAOYSA-N 252.313 4.725 0 40 CJAB C[C@@H]1CC[C@](C)(COC(=O)/C=C/c2ccccc2)C1(C)C 3846138 DRXRWHPQFAJDFQ-BTIBXDGFSA-N 286.415 4.705 0 40 CJAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[P@](C)(=O)c1ccccc1 5369742 ZNQDMJRMEZAERY-ASKNOMKYSA-N 294.375 4.697 0 40 CJAB O=C(CCC1CCCCC1)N[C@H]1CCCc2ccccc21 6232055 DRKPSBFDYZKXBK-SFHVURJKSA-N 285.431 4.541 0 40 CJAB Clc1ccccc1-c1csc(-c2ccccn2)n1 14236524 YYDSXWTVOVFQLO-UHFFFAOYSA-N 272.760 4.526 0 40 CJAB Cc1ccc(O[C@H](C)c2nc3ccc(C)cc3[nH]2)c(C)c1 16903883 NBCQPXHOXFMANU-CQSZACIVSA-N 280.371 4.628 0 40 CJAB Cc1ccsc1-c1nc(-c2ccc3c(c2)CCO3)cs1 28334266 YOKWOCZLJUFEGD-UHFFFAOYSA-N 299.420 4.782 0 40 CJAB C[C@H](O)c1ccccc1Oc1ccc(Cl)c(Cl)c1 38001517 GBOXSHYNFZDHFF-VIFPVBQESA-N 283.154 4.839 0 40 CJAB CCNc1ccc(-c2nc3cc(C)cc(C)c3o2)cc1 226284608 IMQNNDOBALZIJD-UHFFFAOYSA-N 266.344 4.543 0 40 CJAB CCCCCC[P@](=O)(O)C[C@@H](C)CC(C)(C)C 627276216 HFXISTONHZGPQZ-ZDUSSCGKSA-N 262.374 4.909 0 40 CJAB CC(C)c1cccc([C@H](C)C(=O)O)c1OCc1ccccc1 1776011173 ZHNFWIHZYKBPIV-AWEZNQCLSA-N 298.382 4.577 0 40 CJAB Cc1c(Cl)cccc1N[P@@](C)(=O)Oc1ccccc1 1513087 MLCRKZQPGSMGQZ-IBGZPJMESA-N 295.706 4.962 0 40 CJAB C[C@H]1CCC(=C(c2ccccc2)c2ccccc2)[C@@H](C)N1C 5046314 TXNWJQLSHVQKNF-DLBZAZTESA-N 291.438 4.991 0 40 CJAB CCCCSCCCCCCCCCCC(=O)NC 5298525 UWHLERXPXRSXKE-UHFFFAOYSA-N 287.513 4.777 0 40 CJAB Cc1ccsc1/C=C/c1ccc2ccccc2n1 6257139 TZZRBHONFLVZSC-CMDGGOBGSA-N 251.354 4.775 0 40 CJAB Cc1ccccc1NC(=O)N[C@H](C)c1ccc(Cl)s1 13744608 XSDCBBLNDQDZLK-SNVBAGLBSA-N 294.807 4.593 0 40 CJAB O=C(c1ccc(F)cc1C1CC1)c1ccc(F)cc1C1CC1 64220336 CSBNFPDRKQKJNO-UHFFFAOYSA-N 298.332 4.951 0 40 CJAB C[C@@H]1Cc2[nH]c3c(Br)cccc3c2[C@H](C)C1 83728961 DTNMHGZLRVVLFG-DTWKUNHWSA-N 278.193 4.616 0 40 CJAB C[C@@H](c1ccccc1)N(C)Cc1csc(-c2ccoc2)n1 108356823 TXAFLCNCHRNEOT-ZDUSSCGKSA-N 298.411 4.596 0 40 CJAB Cc1cccc(-c2nc3cc(C)cc(Cl)c3[nH]2)c1 216911973 SMLITCARUWKRDJ-UHFFFAOYSA-N 256.736 4.500 0 40 CJAB COc1ccc([C@H]2CC(=O)C[C@H](c3ccccc3)S2)cc1 584906280 PCCNRVMWSJNMTE-QZTJIDSGSA-N 298.407 4.574 0 40 CJAB CC1=C(C)[C@@]2(C)c3cc(C)c(C)cc3[C@]1(C)C(=O)C2(C)C 4557426 NALGFJYQWBTDPW-UXHICEINSA-N 282.427 4.778 0 40 CJAB CC1=C(CC[C@@H](C)C(=O)O)[C@@H](/C(C)=C/C(C)C)CC1 4783330 GYVDMMDRZWANDS-VBEUMERESA-N 264.409 4.816 0 40 CJAB Cc1ccc(Oc2ccc(N)cc2C(F)(F)F)c(C)c1 14630216 ZBRBPQPALHYLJM-UHFFFAOYSA-N 281.277 4.697 0 40 CJAB Cc1ccc([S@](=O)/C(F)=C/c2ccccc2Cl)cc1 17111315 KOMISOVCQVDYIA-JVVYVMHDSA-N 294.778 4.724 0 40 CJAB Cc1cc(C(=O)N[C@@H](c2cccs2)C(C)C)sc1C 21494431 OSZRBYZASARSNW-CQSZACIVSA-N 293.457 4.554 0 40 CJAB Cc1ccc(C)c(-c2csc(-c3ccco3)n2)c1 25204423 WJKJPBYAJWYUBI-UHFFFAOYSA-N 255.342 4.687 0 40 CJAB Cc1cc(O)cc(C)c1-c1ccc(C(F)(F)F)cc1 79017261 UAHZCJDIUCCRHT-UHFFFAOYSA-N 266.262 4.695 0 40 CJAB CCC(C)(C)c1ccc(Oc2cc(C(C)=O)ccn2)cc1 94997527 ZJBJMCAWHCAKQN-UHFFFAOYSA-N 283.371 4.764 0 40 CJAB O=C(c1cccc(Cl)c1Cl)C(Cl)(Cl)Cl 197173738 RUQXLBMVHYWUBV-UHFFFAOYSA-N 292.376 4.546 0 40 CJAB Fc1ccc(Nc2ncnc(Cl)c2-c2ccccc2)cc1 217691250 CVLUQLVKTQRBGC-UHFFFAOYSA-N 299.736 4.680 0 40 CJAB Oc1ccc(-c2ccccc2OC(F)(F)F)c(Cl)c1 514259448 JDNYLRUYHHVUPO-UHFFFAOYSA-N 288.652 4.611 0 40 CJAB Cc1sc2ncnc(Nc3ccccc3Cl)c2c1C 2452639 FQTNJZXBTMQBEB-UHFFFAOYSA-N 289.791 4.705 0 40 CJAB CC(C)C(=O)Nc1nc2c(s1)-c1cccc3cccc-2c13 3358740 OMCOCXLKKHQKCX-UHFFFAOYSA-N 294.379 4.538 0 40 CJAB Clc1cccc(OCCOc2cccc3ccccc23)c1 3671580 UTOQYHQHSBAIKE-UHFFFAOYSA-N 298.769 4.951 0 40 CJAB Cc1ccc(CCC(=O)Nc2ccc(C(C)C)cc2)cc1 10330520 MKHCQVZZNVWOHU-UHFFFAOYSA-N 281.399 4.690 0 40 CJAB Cc1cccc(C)c1NC(=O)CCSCc1ccccc1 13687904 AYEWIKOAEAGUQU-UHFFFAOYSA-N 299.439 4.565 0 40 CJAB O=C(Nc1cccc(Cl)c1)N1CCC[C@@H]2CCCC[C@H]21 16398956 HYRXTUKMNWQFHF-SWLSCSKDSA-N 292.810 4.527 0 40 CJAB O=C1C[C@@H](c2cccs2)Cc2[nH]cc(-c3ccccc3)c21 18197851 KVSCMVZNJYBBHJ-ZDUSSCGKSA-N 293.391 4.656 0 40 CJAB CN1c2ccccc2[C@@](C)(c2ccccc2)CC1(C)C 59500841 LKDYWGVLSYSESR-LJQANCHMSA-N 265.400 4.611 0 40 CJAB Cc1cc(F)ccc1C(=O)c1cc(Cl)ccc1Cl 89064289 PEZDYDPZKNVTQQ-UHFFFAOYSA-N 283.129 4.672 0 40 CJAB CCCCCSc1ccccc1C(=O)C(F)(F)F 95739514 TWNNZJPMKWNOAI-UHFFFAOYSA-N 276.323 4.714 0 40 CJAB Cc1ccc(NC(=O)c2cccc3c2CCCC3)cc1Cl 96171181 SSGWEWUSPQTATF-UHFFFAOYSA-N 299.801 4.780 0 40 CJAB C[C@@]1(C(=O)Nc2ccc(Cl)c(Cl)c2)C[C@H]2C=C[C@H]1C2 103117571 FYDCSLSOQWVTQG-AMJWSMQMSA-N 296.197 4.534 0 40 CJAB Cc1cccc(Oc2ncc(-c3ccc(Cl)cc3)cn2)c1 1383852 DVADJDFKSKVXSM-UHFFFAOYSA-N 296.757 4.898 0 40 CJAB aggregator Cc1ccccc1Cn1c(C(C)C)nc2ccccc21 1473058 SCXGBFRSZIPEKJ-UHFFFAOYSA-N 264.372 4.516 0 40 CJAB CC(C)(C)c1ccc(C(=O)c2ccc(Cl)cc2)cc1 4242230 FMBVBJKJZFDPPJ-UHFFFAOYSA-N 272.775 4.869 0 40 CJAB CCCC[C@H](CC)CNC(=O)c1ccc(C(C)(C)C)cc1 4666185 AUGNPDQLMMJUSJ-HNNXBMFYSA-N 289.463 4.930 0 40 CJAB CCCCc1ccc(NC(=O)CCCc2ccccc2)cc1 4666330 VBTMWNNOYVGKED-UHFFFAOYSA-N 295.426 4.991 0 40 CJAB COC1=CC=C2CC(=C1)CC[C@@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]21 4900304 FBRCEPPRCFBOKU-JPLJXNOCSA-N 298.426 4.579 0 40 CJAB CC[C@@H](C)c1ccccc1NC(=O)c1cccc(C)c1OC 9141449 NHMGWZMADLUKOE-CYBMUJFWSA-N 297.398 4.769 0 40 CJAB CC[C@H](NC(=O)CCc1ccc(C)cc1)c1ccc(C)cc1 30850591 HJJGUGQWPHSWEJ-IBGZPJMESA-N 295.426 4.504 0 40 CJAB Cc1cccc2sc(-c3cc(N)ccc3Cl)nc12 45946662 UKSJBRZJHZDOEB-UHFFFAOYSA-N 274.776 4.507 0 40 CJAB CC[C@@H](NC(=O)NC1CCCCCCC1)c1cccs1 49241552 TXUPDTATYHBWCZ-CQSZACIVSA-N 294.464 4.611 0 40 CJAB Cc1ccc2nc(-c3ccc(F)c(Cl)c3)oc2c1 57351595 ASTYUDUUUWWFSZ-UHFFFAOYSA-N 261.683 4.596 0 40 CJAB Cc1ccc(-c2nc3cc(Cl)ccc3[nH]2)c(C)c1 70238358 OGFOLHCJRKXEIW-UHFFFAOYSA-N 256.736 4.500 0 40 CJAB COc1ccc(-c2nc3c(C)cc(C)cc3s2)cc1OC 73635613 VVKJSIVYUSMVFV-UHFFFAOYSA-N 299.395 4.597 0 40 CJAB Cc1cc2[nH]c(-c3ccccc3C)nc2cc1Cl 73639782 LQFQSVFJVFCMNE-UHFFFAOYSA-N 256.736 4.500 0 40 CJAB CCc1cc(N)cc2nc(-c3ccc4ccccc4c3)oc12 73642690 NGTPSEJAAGNLOE-UHFFFAOYSA-N 288.350 4.793 0 40 CJAB CC[C@H](C)c1ccccc1NC(=O)c1ccccc1C 383661 SDHAUMYOSIOTDD-ZDUSSCGKSA-N 267.372 4.761 0 40 CJAB CC1(C)CCC/C(=C/c2ccccc2)[C@@]1(O)c1ccccn1 1562822 FFYWMZHTPHREMV-HQSFBDMMSA-N 293.410 4.563 0 40 CJAB CSc1ccc(CCC(=O)c2ccc(F)cc2F)cc1 2516684 YGIKVYYEZBZPNQ-UHFFFAOYSA-N 292.350 4.502 0 40 CJAB Cc1ccc(NC(=O)c2cc3ccccc3s2)cc1C 7975407 JSGRWMWUOKYQIJ-UHFFFAOYSA-N 281.380 4.770 0 40 CJAB Cc1cc(Cl)ccc1NC(=O)[C@@H]1CCCc2ccccc21 12889381 LELBURVSZZETHY-MRXNPFEDSA-N 299.801 4.707 0 40 CJAB Cc1ccc(Oc2cccc(C(C)(C)C)c2)c(N)c1 14629619 CKTPAHQSTQUNIK-UHFFFAOYSA-N 255.361 4.667 0 40 CJAB Cc1ccc(C(C)C)cc1Oc1ccc(F)cc1N 14629893 TUXHPKMXJROVDQ-UHFFFAOYSA-N 259.324 4.632 0 40 CJAB Fc1ccc2nc(-c3cccc(Cl)c3)sc2c1 45920080 HPJRCTCKHNHUQN-UHFFFAOYSA-N 263.724 4.756 0 40 CJAB S=C(Nc1ccc2ccccc2c1)NC1CCCCCC1 84605941 PGMXWNPYFCXRQK-UHFFFAOYSA-N 298.455 4.849 0 40 CJAB O=C(O)c1ccc(Cl)cc1Sc1ccc(Cl)cc1 95348369 CENXGFUFMFJOCH-UHFFFAOYSA-N 299.178 4.843 0 40 CJAB Cc1ccc(Nc2nc(-c3ccccc3O)cs2)cc1 409197607 KCQPWQROAKTMLH-UHFFFAOYSA-N 282.368 4.568 0 40 CJAB CC(=O)N1c2c(C)cccc2[C@H](C)CC12CCCCC2 139388 NANYTMTXLOQONH-CQSZACIVSA-N 271.404 4.558 0 40 CJAB O=C1c2ccccc2[C@@H](c2ccccc2)[C@@H]1c1ccccc1 1594424 MLRYZZTXFUOADF-UXHICEINSA-N 284.358 4.799 0 40 CJAB Cc1cc(C)cc(CCC(=O)c2ccc(F)c(Cl)c2)c1 2517708 RIDWWRXZXMBCSD-UHFFFAOYSA-N 290.765 4.911 0 40 CJAB CC(=O)c1cc2c(cc1C)C(C)(C)C[C@@H](C)C2(C)C 4691919 WEZHTJYROPVQEX-GFCCVEGCSA-N 258.405 4.793 0 40 CJAB Cc1ccc(NC(=O)c2cccc3ccccc23)cc1F 8324471 JAOSICAYPBEBQY-UHFFFAOYSA-N 279.314 4.540 0 40 CJAB CCCCNc1ncccc1[C@H]1CCCCN1CCCC 72213623 HJEBRIRPUSONGU-QGZVFWFLSA-N 289.467 4.621 0 40 CJAB C[C@]12CC[C@H]3[C@@H](C[C@H](F)[C@H]4CCCC[C@@]43C)[C@@H]1CCC2=O 118929455 LIFJWOIWTDODDG-NPFZYRJPSA-N 292.438 4.936 0 40 CJAB C[C@H](CC(=O)c1cc(F)cc(F)c1)CC(C)(C)C 165297261 LARKGPIFXMQAHL-SNVBAGLBSA-N 254.320 4.610 0 40 CJAB CCOc1ccc(CNc2ccc(C)cc2C)cc1Cl 409117846 OTLCEFJDUDZEJG-UHFFFAOYSA-N 289.806 4.968 0 40 CJAB CC(C)(C)CC(=O)c1ccc(C(F)(F)F)cc1Cl 575361434 FBVKSJVULBOIBU-UHFFFAOYSA-N 278.701 4.978 0 40 CJAB Cc1c(Cl)cccc1N[C@@H](C)CCc1ccc(O)cc1 220456 UFWDGAHDNCIKSF-LBPRGKRZSA-N 289.806 4.787 0 40 CJAB Cc1ccn2c(NC3CCCC3)c(-c3cccs3)nc2c1 417899 IMSTVEXGLICUCU-UHFFFAOYSA-N 297.427 4.726 0 40 CJAB COc1ccc2c(c1)CCC1=C2CC[C@@]2(C)C(=O)CCC[C@H]12 1713930 CDCUHRTZLOKMFC-UYAOXDASSA-N 296.410 4.564 0 40 CJAB biogenic Cc1ccc2sc(NCc3ccccc3)nc2c1C 3887639 YINHAMNLGKIBTO-UHFFFAOYSA-N 268.385 4.525 0 40 CJAB Cc1ccc2nc(/C=C/c3ccsc3)ccc2c1 5127715 QRKGIAMNGATJJI-HWKANZROSA-N 251.354 4.775 0 40 CJAB CCCCOc1ccc(NC(=O)Nc2ccc(C)cc2)cc1 6264447 AHAGDYYULJSGBL-UHFFFAOYSA-N 298.386 4.818 0 40 CJAB Cc1ccc(-c2c(C)sc3ncnc(Cl)c23)cc1 8550592 ORWRJFJQHCJLLN-UHFFFAOYSA-N 274.776 4.629 0 40 CJAB Cc1ccc(CCC(=O)Nc2ccc3ccccc3c2)cc1 13608589 ZXRNHRUBGVOFAW-UHFFFAOYSA-N 289.378 4.720 0 40 CJAB CC(C)=CCC/C(C)=C/CC/C(C)=C\COC(N)=O 17000752 RGEVSODOJCOAMD-PVMFERMNSA-N 265.397 4.501 0 40 CJAB Cc1cc(C)c2nc(NCCc3ccccc3)cc(C)c2c1 41127842 WDCVOASKRZJCBM-UHFFFAOYSA-N 290.410 4.815 0 40 CJAB CC[C@H](C)c1ccc(OCC[C@@H]2CCCCN2)c(Cl)c1 42770823 PVSJATPAESKERT-ZFWWWQNUSA-N 295.854 4.765 0 40 CJAB Cc1ccnc(N(C(=O)OC(C)(C)C)c2ccccc2C)c1 228969900 DKGXOWXJCWIYSB-UHFFFAOYSA-N 298.386 4.772 0 40 CJAB Cc1ccc(C)c(CCC(=O)c2cc(F)c(F)c(F)c2)c1 2517570 KPSZCLQHUCMDFX-UHFFFAOYSA-N 292.300 4.536 0 40 CJAB CCCCN(CCCC)C(=N)OCC(C)(C)CC(C)C 16990149 NVLMMCPTWFAVKR-UHFFFAOYSA-N 284.488 4.912 0 40 CJAB Cc1ccc(CN[C@H](C)c2ccccc2Cl)s1 20124126 VMUPNEYDBJIDTN-LLVKDONJSA-N 265.809 4.561 0 40 CJAB CCCOc1ccc(CNc2ccc(CC)cc2)cc1OC 32184975 GNLUCGZPMTXBHB-UHFFFAOYSA-N 299.414 4.659 0 40 CJAB Cc1cccc2[nH]cc(-c3csc(-c4ccco4)n3)c12 63629695 LAIALUACHYBDKJ-UHFFFAOYSA-N 280.352 4.860 0 40 CJAB Fc1ccc(SCc2ccc(Cl)cc2F)cc1 95733212 XQXIPWGIGLJEEY-UHFFFAOYSA-N 270.731 4.911 0 40 CJAB CC[C@@H](C)Oc1ccc2c(c1)c(C=O)c(C)n2C(C)C 223754762 YFWFEOGGEIHGPD-GFCCVEGCSA-N 273.376 4.520 0 40 CJAB CC(C)(CCl)C(=O)c1cc(Cl)cc(F)c1Cl 390145139 QORLWNQGPDYVJX-UHFFFAOYSA-N 283.557 4.580 0 40 CJAB CCSc1nc(-c2ccccc2)cc(-c2ccccc2)n1 409119564 UIYINFMKFKTFQA-UHFFFAOYSA-N 292.407 4.923 0 40 CJAB CCC(CC)C(=O)c1ccc(C(F)(F)F)cc1Cl 575361592 USCDEGPGCYCRRW-UHFFFAOYSA-N 278.701 4.978 0 40 CJAB COc1ccc2nc(C)c(C/C=C(/C)Cl)c(Cl)c2c1 499884 KYDRINDVXRWLLX-WTKPLQERSA-N 296.197 4.890 0 40 CJAB Cc1sc(Nc2ccccc2)nc1-c1ccccc1 1455028 YIUIKWYVWACDHZ-UHFFFAOYSA-N 266.369 4.862 0 40 CJAB CCCCOc1ccc(C(=O)Nc2cc(C)ccc2C)cc1 5420582 WKCKRENMBAYXGV-UHFFFAOYSA-N 297.398 4.735 0 40 CJAB Cc1ccc(C(=O)N[C@H](C)c2ccc(Cl)s2)c(C)c1 33191631 OGPXOGORWVGVQI-LLVKDONJSA-N 293.819 4.509 0 40 CJAB CCc1ccc(NCc2cc(Cl)ccc2OC)cc1 35180057 OGUKPYLAJGOVGT-UHFFFAOYSA-N 275.779 4.523 0 40 CJAB Cc1c(Cl)cccc1NC(=O)C(C)(C)c1ccccc1 49525383 OHTZDJRILADPJU-UHFFFAOYSA-N 287.790 4.565 0 40 CJAB c1ccc(CN2CCCC[C@@H]2c2ccc3[nH]ccc3c2)cc1 72221758 FGTSVVMPTXSVBO-HXUWFJFHSA-N 290.410 4.895 0 40 CJAB Cc1ncc(NC(=O)CCC2CCCCC2)c(C)c1Cl 72265148 JIIMMHFBXIINSU-UHFFFAOYSA-N 294.826 4.651 0 40 CJAB CSc1ccc(C(=O)c2ccc(C(C)C)cc2)cc1 92210754 ROKIDHPXMUBZND-UHFFFAOYSA-N 270.397 4.763 0 40 CJAB O=C(CCc1ccccc1)c1cc(Cl)ccc1Cl 2516348 AKQKSSZMWDQIHX-UHFFFAOYSA-N 279.166 4.809 0 40 CJAB CCCC[C@H](CC)CNc1nc(=S)[nH]c2ccccc12 2948986 SBWKYOSHHIHAQB-LBPRGKRZSA-N 289.448 4.921 0 40 CJAB CCCCCCC(=O)Nc1ccc(Cl)cc1Cl 4155747 JPSAENNBGUCWOI-UHFFFAOYSA-N 274.191 4.902 0 40 CJAB CN(Cc1ccco1)C(=O)c1ccc(C2CCCCC2)cc1 7988290 QJTMBNXNABTJLR-UHFFFAOYSA-N 297.398 4.600 0 40 CJAB CCOc1ccc2ccccc2c1CNCc1ccccc1 8325140 FTKKHSWMVWLGIK-UHFFFAOYSA-N 291.394 4.528 0 40 CJAB Cc1cc(F)ccc1NC(=S)Nc1ccccc1Cl 13937293 GJGASGGUOXANRQ-UHFFFAOYSA-N 294.782 4.596 0 40 CJAB Cc1cc2nc(COc3ccccc3C(C)C)[nH]c2cc1C 15833544 XDJMXQYKJQPGCU-UHFFFAOYSA-N 294.398 4.882 0 40 CJAB CCCC(=O)Nc1ccc2nc(-c3ccccc3C)oc2c1 21002817 CKFNZPWPVGFHTH-UHFFFAOYSA-N 294.354 4.542 0 40 CJAB CNCc1ccccc1Oc1cc(Cl)cc(Cl)c1 36814568 QRFDCLWTIGDTKG-UHFFFAOYSA-N 282.170 4.505 0 40 CJAB C[C@H](Sc1ccccc1)C(=O)c1c[nH]c2ccccc12 10646752 CEVMVVXBFWCVTJ-LBPRGKRZSA-N 281.380 4.531 0 40 CJAB Nc1ccc(OCCC2CCCCC2)c(C(F)(F)F)c1 14630160 ZGTZVHHARMADMQ-UHFFFAOYSA-N 287.325 4.637 0 40 CJAB CC[C@H](C)c1ccc(Oc2ccc(N)cc2F)cc1 14630720 LBJQJZZUWCKOEZ-NSHDSACASA-N 259.324 4.714 0 40 CJAB O=C(Nc1ccccc1)O[C@H]1CC[C@H]2CCCC[C@@H]2C1 16489688 AQKSTTQBSDNDSO-FMKPAKJESA-N 273.376 4.594 0 40 CJAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)NC1CCCCC1 35193766 PDDIETGPTXAEPC-FVQBIDKESA-N 281.440 4.506 0 40 CJAB Fc1ccc(Nc2nc3ccccc3o2)cc1C(F)(F)F 39333777 JMQKFFVTZOVYOW-UHFFFAOYSA-N 296.223 4.729 0 40 CJAB O=C(Nc1cccc(Cl)c1)Nc1cc(F)ccc1Cl 44845026 GBCJLBXYRAMWMT-UHFFFAOYSA-N 299.132 4.777 0 40 CJAB Cc1ccc([C@@]2(O)C[C@H]3CC[C@@]2(c2ccc(C)cc2)C3)cc1 104077757 OISZKWOTIPRKQD-YYWHXJBOSA-N 292.422 4.633 0 40 CJAB Fc1ccc(-c2nc3c(ccc4ccccc43)o2)cc1 216761794 SBIFMVWPVAYWIU-UHFFFAOYSA-N 263.271 4.787 0 40 CJAB COc1cc(F)c(F)cc1C(=O)C[C@H](C)CC(C)(C)C 575358302 QYWRZIAVMJUBNR-JTQLQIEISA-N 284.346 4.619 0 40 CJAB CCC1(CC)Nc2ccccc2C(=O)N1c1ccc(C)cc1 269067 SDJSLHHWVTWFLR-UHFFFAOYSA-N 294.398 4.584 0 40 CJAB Cc1cccc(CSc2nc3ccccc3s2)c1 972908 FVXUYMZWNKQDGV-UHFFFAOYSA-N 271.410 4.897 0 40 CJAB biogenic Clc1ccc(-n2ncc3c2-c2ccccc2CCC3)cc1 1699198 QPUYHGVSAACYRL-UHFFFAOYSA-N 294.785 4.681 0 40 CJAB CC(C)(C)C1CCC2(CC1)NN=C(c1ccccc1)S2 2500679 RLTBRKDIPUMMHP-UHFFFAOYSA-N 288.460 4.617 0 40 CJAB CCCC/C=C/[C@@](F)(Cl)C(F)(F)Br 2526354 HBFAGZRUEZHODB-XPPMVYLVSA-N 279.527 4.625 0 40 CJAB CCCC(CCC)C(=O)Nc1cc(Cl)ccc1C 3620997 DLVXXPFDZWYPJW-UHFFFAOYSA-N 267.800 4.803 0 40 CJAB CC(C)=CCC/C(C)=C\CC/C(C)=C\COC(N)=O 17000749 RGEVSODOJCOAMD-FBXUGWQNSA-N 265.397 4.501 0 40 CJAB CC[C@@H](CNc1ccccc1Cl)Oc1ccc(C)cc1 19738196 OWTKIRGMOFBEBZ-AWEZNQCLSA-N 289.806 4.918 0 40 CJAB ClC1(Cl)[C@@H]2c3ccccc3-c3ccccc3[C@@H]21 57646622 HQGMQJUEHLYMOY-OKILXGFUSA-N 261.151 4.722 0 40 CJAB C1=C(C2=C[C@H]3CC[C@H]4CC[C@@H]2[C@@H]34)[C@H]2CC[C@@H]3CC[C@@H]1[C@@H]32 71785652 CHNDIBFBKLOVKW-VNODRPEHSA-N 266.428 4.971 0 40 CJAB c1ccc(CNc2ccccc2N2CCCCCC2)cc1 84539328 OTZAHUYZSYWNFK-UHFFFAOYSA-N 280.415 4.679 0 40 CJAB C1=C[C@@]23C[C@H](c4ccccc42)[C@H]2c4ccccc4[C@]23C=C1 104134086 VOZQBOJXCZJSGZ-QYRPDUKASA-N 268.359 4.587 0 40 CJAB Cc1ccnc(Nc2ccc(Br)cc2Cl)c1 199715656 VEVKIXYMWWXHHO-UHFFFAOYSA-N 297.583 4.550 0 40 CJAB Fc1ccc(-c2[nH]c3ccccc3c2C(F)F)cc1 575628835 BZIROGKDZLGEAM-UHFFFAOYSA-N 261.246 4.912 0 40 CJAB CC(C)C[C@H](N)C1(c2cccc(C(F)(F)F)c2)CCC1 1772714917 KPEOEINKHSOIMW-AWEZNQCLSA-N 285.353 4.501 0 40 CJAB Clc1ccc(O/C(=C/c2ccccc2)c2ccno2)cc1 1402437 IYEHOGDFUSXAKV-SFQUDFHCSA-N 297.741 4.905 0 40 CJAB Cc1nc2c(c3c1[nH]c1ccccc13)CCC(C)(C)C2 5956688 OOXPNIOUQDUXJA-UHFFFAOYSA-N 264.372 4.539 0 40 CJAB biogenic CCc1ccc(NCc2c(F)cccc2Cl)cc1 6388106 ZCSPAYRXIFECDS-UHFFFAOYSA-N 263.743 4.654 0 40 CJAB CC(C)=CCC/C(C)=C/CC/C(C)=C/COC(N)=O 17000758 RGEVSODOJCOAMD-YFVJMOTDSA-N 265.397 4.501 0 40 CJAB CC[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)c1ccccc1 20451876 GHCCLTLNKNWRGI-GOSISDBHSA-N 295.426 4.865 0 40 CJAB Cc1cccc([C@H](O)c2ccc(-c3ccccc3)cc2)c1 40245080 GSSQEWOYQPQCQE-HXUWFJFHSA-N 274.363 4.744 0 40 CJAB Cc1ccc([C@@H](O)c2ccc(Cl)cc2Cl)cc1C 42351961 YOUPVCDFTYABAI-OAHLLOKOSA-N 281.182 4.692 0 40 CJAB CC[C@H](c1ccc(O)cc1)[C@H](CC)c1ccc(O)cc1 56549 PBBGSZCBWVPOOL-QZTJIDSGSA-N 270.372 4.785 0 40 CJAB biogenic,world CC[C@@H](C)Cc1ccc(-c2ccc(C(=O)O)cc2)cc1 1405434 CCLVGHDFLATNLC-CYBMUJFWSA-N 268.356 4.640 0 40 CJAB O=C1C[C@H](c2ccccc2)C1(c1ccccc1)c1ccccc1 1870556 MCIHURYAJIQYTC-HXUWFJFHSA-N 298.385 4.729 0 40 CJAB CCc1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1 3473146 BPXZXCQFKJIWHP-UHFFFAOYSA-N 293.288 4.520 0 40 CJAB CSc1ncccc1[C@H]1CCCCN1Cc1ccccc1 72216968 CJAQIRUACJSODJ-QGZVFWFLSA-N 298.455 4.531 0 40 CJAB Cc1cc(N2CCc3ccccc32)ncc1SC(C)(C)C 72223957 GSVZCAHZNLYAQD-UHFFFAOYSA-N 298.455 4.975 0 40 CJAB CCC[C@@H](C)C(=O)c1c(C)cc(Br)cc1C 309376219 VIJVOKFEQVVKCO-SECBINFHSA-N 283.209 4.685 0 40 CJAB CC(C)C[C@H](N)C1(c2cccc3ccccc23)CCC1 1772715090 ZJIZYJIJVIFMRH-SFHVURJKSA-N 267.416 4.635 0 40 CJAB Cc1c(C)c2cc3c(C(C)(C)C)coc3c(C)c2oc1=O 489171 KDEVFJDQYXSNON-UHFFFAOYSA-N 284.355 4.762 0 40 CJAB biogenic CCCN(CCC)CCC[C@H](O)c1cccc2ccccc12 1592128 DAURCWSUUVQABR-FQEVSTJZSA-N 299.458 4.775 0 40 CJAB CC(C)(CC(=O)c1ccccc1)CC(=O)c1ccccc1 4991519 KOPUUBMUPHKMTM-UHFFFAOYSA-N 280.367 4.559 0 40 CJAB CSc1nsc(SC)c1-c1ccc(Cl)cc1 5572897 CQWIDKHASGMVOO-UHFFFAOYSA-N 287.862 4.907 0 40 CJAB Cc1ccc(C2=NN[C@@]3(C[C@@H](C)CC(C)(C)C3)S2)cc1 8372372 SSJVKQQBTCALPX-GUYCJALGSA-N 288.460 4.536 0 40 CJAB Cc1cccc(NC(=O)CCc2ccc(Cl)cc2)c1C 10404033 DDEFSXMLMOLXQO-UHFFFAOYSA-N 287.790 4.528 0 40 CJAB O=C(CCCc1cccs1)Nc1cccc2ccccc12 12822150 VTYQAPJWCSHHGQ-UHFFFAOYSA-N 295.407 4.863 0 40 CJAB Cc1cccc(C)c1NC(=O)c1cccc(Cl)c1Cl 15992655 SJPBFZNGNJUIDW-UHFFFAOYSA-N 294.181 4.863 0 40 CJAB Cc1cc(C)c2nc(-c3ccccc3C)sc2c1 73635489 FNVRXZMUBMFRTO-UHFFFAOYSA-N 253.370 4.889 0 40 CJAB Cc1ccc([C@H](C)NC(=O)c2cc3ccccc3o2)c(C)c1 113958577 ZBGPVLZDYVFYPX-AWEZNQCLSA-N 293.366 4.541 0 40 CJAB Cc1ccc(C(=O)N[C@H](C)c2cc(C)c(C)cc2C)cc1C 223497414 UUANKOKHVAURIT-QGZVFWFLSA-N 295.426 4.720 0 40 CJAB Cc1ccccc1[C@H](O)c1ccc2c(c1)oc1ccccc12 226296262 AJOFVGCTTOXYHV-HXUWFJFHSA-N 288.346 4.976 0 40 CJAB CC[C@@H](C(=O)c1cc(Cl)ccc1OC)c1ccccc1 228466008 UZOBABHFBVBCKN-CQSZACIVSA-N 288.774 4.725 0 40 CJAB Cc1ccc2oc(-c3cc(Cl)c(N)c(Cl)c3)nc2c1 569847 BLBXHZYBOVNQOX-UHFFFAOYSA-N 293.153 4.692 0 40 CJAB C[C@H]1C(=C(c2ccccc2)c2ccccc2)CC[C@@H](C)N1C 5046311 TXNWJQLSHVQKNF-SJORKVTESA-N 291.438 4.991 0 40 CJAB FC(F)Oc1ccc(/C=C/c2nc3ccccc3o2)cc1 6431102 YDQOJZIWBNOHEM-JXMROGBWSA-N 287.265 4.600 0 40 CJAB Cc1cccc(C(C)C)c1NC(=O)c1cc(F)cc(F)c1 7264138 NKLVKMOUIUUVOV-UHFFFAOYSA-N 289.325 4.649 0 40 CJAB CC(C)=C[C@@H]1[C@H](C(=O)Nc2ccc(Cl)cc2F)C1(C)C 16469959 GEDBEQYXAIMXFV-BXUZGUMPSA-N 295.785 4.656 0 40 CJAB CC(C)Sc1ncccc1[C@H]1CCCCN1C(C)C 72217561 DLYWSUIUBNXSLK-OAHLLOKOSA-N 278.465 4.518 0 40 CJAB Cc1cccc(N(C)C(=S)Nc2ccc(C(C)C)cc2)c1 72332234 HMUUHOZFXQMOHB-UHFFFAOYSA-N 298.455 4.952 0 40 CJAB CC[C@@H]1c2ccccc2N[C@H](Nc2ccccc2)[C@H]1C 245226411 VWJVLZDUPWVBAL-YEWWUXTCSA-N 266.388 4.680 0 40 CJAB S=c1ccc(-c2ccc(Cl)cc2)nn1-c1ccccc1 53742 FNZVHSOMOGJECU-UHFFFAOYSA-N 298.798 4.922 0 40 CJAB CNc1ccc(CSc2ccc(Cl)cc2)cc1 1847105 SUSGFMWDEQTTIB-UHFFFAOYSA-N 263.793 4.674 0 40 CJAB C(=C\c1ccc(-c2ccccc2)cn1)\c1ccccc1 5495391 QVZOHWVVSRBQJV-QBFSEMIESA-N 257.336 4.919 0 40 CJAB Clc1ccccc1CNCc1ccc(-c2ccccc2)o1 7524205 HZKQBRJGXUPGHE-UHFFFAOYSA-N 297.785 4.890 0 40 CJAB O=C(c1cccc(C(F)(F)F)c1)c1cc2ccccc2o1 20362285 OCERGTIJQFUKIC-UHFFFAOYSA-N 290.240 4.683 0 40 CJAB Fc1ccccc1CNC(c1ccccc1)c1ccccc1 20828546 DZQCJXUEQXUBPI-UHFFFAOYSA-N 291.369 4.705 0 40 CJAB Cc1cccc(Oc2nc3ccccc3nc2Cl)c1C 40478909 FSTTWERSPFRGBI-UHFFFAOYSA-N 284.746 4.692 0 40 CJAB Cc1cccc(-c2nc3cc(C(C)C)ccc3o2)c1 62536356 JSUOVDDYHRFCDA-UHFFFAOYSA-N 251.329 4.927 0 40 CJAB Cc1cc(C)c2oc(=O)cc(-c3cc4ccccc4o3)c2c1 347087 OVDXMOUPDSLMQE-UHFFFAOYSA-N 290.318 4.823 0 40 CJAB biogenic O=C(CCCC1CCCCC1)OC1CCCCC1 1594902 KOWSBOCWOMKZRP-UHFFFAOYSA-N 252.398 4.613 0 40 CJAB COc1ccc2cc([C@H]3CCC[C@@]3(C)CC(=O)O)ccc2c1 1602145 BNQFHRQCUFESMM-MJGOQNOKSA-N 298.382 4.597 0 40 CJAB O=C1CCCc2cc3c(cc21)sc1ccccc13 1664655 MTZCPXOPDRAZMX-UHFFFAOYSA-N 252.338 4.574 0 40 CJAB O=C(NC1CCC(CC2CCCCC2)CC1)c1ccccc1 1673703 ZLALBNFPRSQTHS-UHFFFAOYSA-N 299.458 4.946 0 40 CJAB CC(C)=CCC[C@]1(C)OCC(C)(C)[C@H](C(C)C)O1 1677972 VFXVWOVFTSEQQQ-GOEBONIOSA-N 254.414 4.547 0 40 CJAB CSc1ccc(CCC(=O)c2cccc(C)c2C)cc1 2516662 QZAQKJBYJLQCGV-UHFFFAOYSA-N 284.424 4.841 0 40 CJAB Cc1c(-c2ccc(Br)cc2)[nH]c2ccccc12 4105437 OXICYKPAILEMQJ-UHFFFAOYSA-N 286.172 4.906 0 40 CJAB CCCCCC[C@@H](C)NC(=O)c1cc2cc(C)ccc2[nH]1 4696065 DOWIKKDEJDHLQE-CQSZACIVSA-N 286.419 4.565 0 40 CJAB COc1ccsc1N(C)c1ccc(Cl)c(Cl)c1 5393774 KRKZAZPFJKHJHD-UHFFFAOYSA-N 288.199 4.831 0 40 CJAB Clc1ccc(-c2csc(NC3CC3)n2)c(Cl)c1 7274366 GHMKFTWMWMIORO-UHFFFAOYSA-N 285.199 4.691 0 40 CJAB C[C@@H]1CCCC[C@@H]1NC(=O)Nc1cccc2ccccc12 11004484 HOUHYAGYHDDDII-CJNGLKHVSA-N 282.387 4.540 0 40 CJAB O=C(Nc1ccccc1)Nc1ccc2c3c(cccc13)CC2 16500984 MQAXMVWDVSSNFT-UHFFFAOYSA-N 288.350 4.582 0 40 CJAB CCC1=Nc2ccccc2NC(N)=C1c1cccc(Cl)c1 20635377 WENVWGVZQOSMJJ-UHFFFAOYSA-N 297.789 4.576 0 40 CJAB Cc1ccc([C@@H](O)c2ccc(-c3ccccc3)cc2)cc1 40245101 KMPXXOXHTAWMCH-HXUWFJFHSA-N 274.363 4.744 0 40 CJAB CC(C)c1ccccc1NC(=O)Cc1cccc(Cl)c1 67787781 SMVGVCZCDSRDSB-UHFFFAOYSA-N 287.790 4.645 0 40 CJAB CCCC[C@H](CC)C(=O)c1cc2c(s1)CSC2 85223821 QECXUUREYNIHHP-JTQLQIEISA-N 268.447 4.894 0 40 CJAB O=C(Cc1ccccc1)c1ccc(-c2ccccc2)c(F)c1 575357353 HYOLKFPMCRUOIV-UHFFFAOYSA-N 290.337 4.918 0 40 CJAB FC(F)(F)Sc1c[nH]c2c(Br)cccc12 1848351070 WTCYFBSIWHKGJT-UHFFFAOYSA-N 296.111 4.542 0 40 CJAB CC(C)(C)c1ccc(NC(=O)Nc2cccc(F)c2)cc1 137475 NXDYDMCSQOFHEN-UHFFFAOYSA-N 286.350 4.767 0 40 CJAB Cc1cc(-c2ccccc2)n(-c2cc(C)c3ccccc3n2)n1 523348 VHBJRCIOSSUHCM-UHFFFAOYSA-N 299.377 4.704 0 40 CJAB CCCCC(CCN)(c1cccs1)c1cccs1 1679373 WWMGLAYQDOBSQX-UHFFFAOYSA-N 279.474 4.635 0 40 CJAB O=C(Nc1ccccc1)Nc1ccc(-c2ccccc2)cc1 1732165 BGSVDFAQFQAFHK-UHFFFAOYSA-N 288.350 4.998 0 40 CJAB Cc1c(Cl)cccc1NCc1nc2ccccc2s1 3261632 AOYYSKVPHDSACA-UHFFFAOYSA-N 288.803 4.870 0 40 CJAB Oc1cc(/C=C\c2ccc3ccccc3n2)c2ccccc2n1 8627458 VIUMESGPBVTCOA-BENRWUELSA-N 298.345 4.659 0 40 CJAB Cc1cccnc1Sc1ccc(C(C)(C)C)cc1 13281613 LCMUZPACHVSEAI-UHFFFAOYSA-N 257.402 4.839 0 40 CJAB Nc1ccc2[nH]c(-c3cccc4c(Cl)cccc34)nc2c1 22124697 UBSXEBPHZYMZEG-UHFFFAOYSA-N 293.757 4.619 0 40 CJAB CCCOc1cccc(CNc2cccc(C)c2C)c1 32117814 UODWEOCKKHZLSJ-UHFFFAOYSA-N 269.388 4.704 0 40 CJAB Brc1ccccc1-c1nccc2ccccc12 34535855 SJBAPHJRDIIHMB-UHFFFAOYSA-N 284.156 4.664 0 40 CJAB C[C@]12CC=CC[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2O 59542783 FEOWWOCANLUVIT-QAZMUZRASA-N 274.448 4.556 0 40 CJAB Cc1nc2cc(C(F)(F)F)ccc2c(Cl)c1C 95534952 SYIZYPLJZJPYJL-UHFFFAOYSA-N 259.658 4.524 0 40 CJAB CO[C@@H]1CCC[C@H](/C(=C\Br)c2ccccc2)C1 104094796 FPIVABUYFWOCQZ-OUEDUXPRSA-N 295.220 4.628 0 40 CJAB Cc1ccc(CCC(=O)Nc2ccc(Cl)cc2)cc1C 224790461 WQEZGJSWQXVZPL-UHFFFAOYSA-N 287.790 4.528 0 40 CJAB CC(C)c1[nH]c2ccc(C(F)(F)F)cc2c(=O)c1C(C)C 685938824 ZURNXOOXDLXZGZ-UHFFFAOYSA-N 297.320 4.794 0 40 CJAB FC(F)(F)c1cc(Cl)cc(Cl)c1-n1cccc1 165625 XUJADPOYOMFBOR-UHFFFAOYSA-N 280.076 4.803 0 40 CJAB CC[C@@H](C)OC(=O)CCCCC[C@@H]1C=CCCC1 4429478 WLHQEBQUYJNYRS-HUUCEWRRSA-N 252.398 4.635 0 40 CJAB Cc1ccc2nc(-c3ccc(C(C)C)cc3)[nH]c2c1 6953532 HQLIIJBRCBMWDN-UHFFFAOYSA-N 250.345 4.662 0 40 CJAB Nc1ccc(Oc2ccc(F)c(Cl)c2)c(Cl)c1 14630056 OSMQEVFJSKPMES-UHFFFAOYSA-N 272.106 4.507 0 40 CJAB CCC[C@H](NC(=O)Nc1cccc(C)c1)c1ccccc1 18181347 XJDFOYRXLICCSW-KRWDZBQOSA-N 282.387 4.658 0 40 CJAB Cc1cc(C)c(NCCOc2ccccc2Cl)c(C)c1 19737715 VCSLJAMZCGNSIZ-UHFFFAOYSA-N 289.806 4.756 0 40 CJAB Cc1nc(SCc2ccccc2)c(-c2ccccc2)o1 96346224 UAIAEIDGMZCQKN-UHFFFAOYSA-N 281.380 4.942 0 40 CJAB CCOc1ccc2ccccc2c1CNc1ccc(F)cc1 106956588 RWZFMJVDVFSZAU-UHFFFAOYSA-N 295.357 4.990 0 40 CJAB C[C@H](O)CCCCCCCO[Si](C)(C)C(C)(C)C 195914634 FKXCYXCPDXCINT-AWEZNQCLSA-N 274.521 4.730 0 40 CJAB Clc1cccc(-c2nc3ccc(-n4cccc4)cc3o2)c1 216741915 CIMDHVKRXHBOSU-UHFFFAOYSA-N 294.741 4.939 0 40 CJAB Cc1cc(-n2cccc2)cc2nc(Cc3ccccc3)oc12 226246578 MWQUJOLGYVLFBM-UHFFFAOYSA-N 288.350 4.518 0 40 CJAB CC[C@H](C)c1ccc(OCC(=O)Nc2ccc(C)cc2)cc1 505801 KFENKSWPCZPCLW-HNNXBMFYSA-N 297.398 4.526 0 40 CJAB CC[C@H](C)NC(=O)c1cc2sc3ccccc3c2s1 523009 BGUISESWZMZMID-VIFPVBQESA-N 289.425 4.644 0 40 CJAB Cc1ccc(SCCc2nc3ccccc3[nH]2)cc1C 990877 QBCULSMQXURWQL-UHFFFAOYSA-N 282.412 4.515 0 40 CJAB CC(C)c1ccc(C(=O)NC2CCCCCCC2)cc1 994485 SFKNPDNYXJAFTM-UHFFFAOYSA-N 273.420 4.653 0 40 CJAB CCOc1ccc2c(c1)CC[C@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@H]12 35023331 HJKAXJBZYISPAD-RMJJICAUSA-N 298.426 4.511 0 40 CJAB O=C(CCc1ccccc1)c1ccccc1C(F)(F)F 2516339 ZZXKUFTXNIAXOW-UHFFFAOYSA-N 278.273 4.521 0 40 CJAB CC(C)Sc1nnc(Nc2ccc(C(C)C)cc2)s1 3384758 KUUONKTVNGEXRS-UHFFFAOYSA-N 293.461 4.906 0 40 CJAB Cc1ccc([C@@H](C)NC(=S)Nc2cc(C)ccc2C)cc1 6966388 UACNKPPJRCPPRN-OAHLLOKOSA-N 298.455 4.659 0 40 CJAB C(=C\c1ccccn1)\c1ccc(/C=C\c2ccccn2)cc1 8652898 WQOWWVOKDZZKCN-XSYHWHKQSA-N 284.362 4.817 0 40 CJAB CCCCN(CN(CCCC)[C@H]1C=CCC1)[C@H]1C=CCC1 19319730 NOFLOHBDWXQTRB-OALUTQOASA-N 290.495 4.585 0 40 CJAB Cc1ccc(CNC(=O)Nc2c(C)cccc2C(C)C)cc1 33594253 OOFQSTFMPDMILH-UHFFFAOYSA-N 296.414 4.749 0 40 CJAB CC(C)Cc1ccc(C(=O)CCc2ccccc2)cc1 37357302 FUBAZRKFYVHSNR-UHFFFAOYSA-N 266.384 4.701 0 40 CJAB CC(C)CN1CCC[C@H]1c1ccc(SC(C)(C)C)nc1 72217365 AISDXYCPPXDICQ-HNNXBMFYSA-N 292.492 4.765 0 40 CJAB Cc1cc2nc(-c3cccc4ccccc34)[nH]c2cc1C 97670 JWKZVYBCEOWXSP-UHFFFAOYSA-N 272.351 5.000 0 40 CJAB FC(F)(F)c1cnc(CCc2cccs2)c(Cl)c1 1400856 VPOKTCNGXIKPFN-UHFFFAOYSA-N 291.725 4.601 0 40 CJAB O=C(c1ccccc1)[C@H](Cc1ccccc1)c1ccccc1 1664105 DVSJRMGIJOSODD-HXUWFJFHSA-N 286.374 4.896 0 40 CJAB CC(C)=C[C@H]1[C@@H](C(=O)OCc2ccc(C)cc2C)C1(C)C 1711316 FHNKBSDJERHDHZ-IRXDYDNUSA-N 286.415 4.585 0 40 CJAB Cc1ccc([C@H]2CC(=O)C[C@@H]2c2ccc(C)cc2)cc1 1713610 PXEOEPBXKIULGC-RTBURBONSA-N 264.368 4.534 0 40 CJAB CCCCCC[C@H](C)NC(=O)c1cc2cc(C)ccc2[nH]1 4696066 DOWIKKDEJDHLQE-AWEZNQCLSA-N 286.419 4.565 0 40 CJAB CCCCc1cc2c(=O)c(-c3ccccc3)coc2cc1O 5897635 VMWIWCJCPQRYSA-UHFFFAOYSA-N 294.350 4.508 0 40 CJAB biogenic CC(C)(C)c1ccc(OCc2ccc(F)cc2)cc1 6784380 WHWBPLJBUKGATO-UHFFFAOYSA-N 258.336 4.702 0 40 CJAB Cc1cccc(NC(=S)N[C@H](C)c2cc(C)ccc2C)c1 6967547 AAURSYXQJAMVOA-OAHLLOKOSA-N 298.455 4.659 0 40 CJAB CCc1ccc2[nH]c(C(=O)O)c(-c3ccc(Cl)cc3)c2c1 19894288 XQIHQWFBSSEQPS-UHFFFAOYSA-N 299.757 4.749 0 40 CJAB CCc1ccccc1C(=O)c1cccc2ccccc12 89064247 AGIVMXLMQYAZPM-UHFFFAOYSA-N 260.336 4.633 0 40 CJAB CCNc1cc(C)c2oc(-c3ccc(CC)cc3)nc2c1 226282419 BRAXRDUNGHLZMM-UHFFFAOYSA-N 280.371 4.797 0 40 CJAB CC(C)C1=CC2=CC[C@@H]3[C@](C)(N)CCC[C@]3(C)[C@H]2CC1 242701533 WGUAVOHEVMETEV-INDMIFKZSA-N 273.464 4.833 0 40 CJAB CCC(CC)C(=O)N(C1CCCCC1)C1CCCCC1 1471502 ONIHZSUENSDRAJ-UHFFFAOYSA-N 279.468 4.917 0 40 CJAB CCCC[C@H](CC)C(=O)Nc1ccc(C)c(Cl)c1 2057681 NJYNKXNHXKIELD-LBPRGKRZSA-N 267.800 4.803 0 40 CJAB O=C(c1cc(Cl)cc(Cl)c1)C1CCCCC1 2514429 ZLILNICEVGMVQE-UHFFFAOYSA-N 257.160 4.756 0 40 CJAB CC[C@H](C)c1ccccc1NC(=O)c1ccc(F)cc1F 5509969 HKQNQAOKLMIQNP-NSHDSACASA-N 289.325 4.731 0 40 CJAB CC(C)c1ccccc1Oc1ccc(Cl)cc1N 14629366 GEMWKGHTMCHDHU-UHFFFAOYSA-N 261.752 4.838 0 40 CJAB O=C(c1ccc(-c2ccccc2)cc1)C(Cl)(Cl)Cl 34556435 JUFCMXBQGBBIDV-UHFFFAOYSA-N 299.584 4.907 0 40 CJAB CC(C)N1CCC[C@@H]1c1ccc(Sc2ccccc2)nc1 72217600 TTZYTYNACKZRQI-QGZVFWFLSA-N 298.455 4.778 0 40 CJAB Cc1ccc(-c2nc3cc(C)c(C)cc3o2)c(C)c1 73639632 QDOOSFMWLFCOKS-UHFFFAOYSA-N 251.329 4.728 0 40 CJAB Cc1ccc(-c2cc(Cl)nc(-c3cccc(F)c3)n2)cc1 78401276 KUNVUFZOJVEWIS-UHFFFAOYSA-N 298.748 4.912 0 40 CJAB CCC1CCC(C(=O)Nc2ccc3ccccc3c2)CC1 341427 ININESPFGVIXAY-UHFFFAOYSA-N 281.399 4.995 0 40 CJAB CCC(CC)C(c1ccc(O)cc1)c1ccc(O)cc1 1688091 AAPXEEHBELUIMJ-UHFFFAOYSA-N 270.372 4.666 0 40 CJAB O=Cc1c(OCc2ccccc2Cl)ccc2ccccc12 4739292 NPVLNNGAXLZCBX-UHFFFAOYSA-N 296.753 4.885 0 40 CJAB Cc1cc(-c2ccccc2Cl)nc2cc3c(cc12)OCO3 5701301 VZORBEIWZOGZNI-UHFFFAOYSA-N 297.741 4.592 0 40 CJAB c1ccc(Oc2ccc3oc4ccccc4c3c2)nc1 8436590 IQNLTXXSOMCQBU-UHFFFAOYSA-N 261.280 4.773 0 40 CJAB COc1ccc(CNc2ccc(Cl)cc2Cl)cc1 19990353 NHYNRGCTLPAUQC-UHFFFAOYSA-N 282.170 4.614 0 40 CJAB Cc1ccc(OCc2cccc(Br)c2)cc1C 70136098 ZOKBGQALABMTSI-UHFFFAOYSA-N 291.188 4.645 0 40 CJAB COc1cc(C(=O)CCC2CCCC2)ccc1Cl 167962942 DIZMYQFSTYQNAB-UHFFFAOYSA-N 266.768 4.502 0 40 CJAB Cc1cc(Br)c2c(Cl)csc2c1 228955817 GJNIYMJAXPJQNZ-UHFFFAOYSA-N 261.571 4.626 0 40 CJAB CCc1ccc(C(=O)CCc2nc3ccccc3s2)cc1 409207700 XTJAMZNVGAFGBO-UHFFFAOYSA-N 295.407 4.674 0 40 CJAB CC[C@H](NC(=S)Nc1cc(C)cc(C)c1)c1ccccc1 6938756 MDXGCIRZPUZLGC-KRWDZBQOSA-N 298.455 4.741 0 40 CJAB Cc1ccc(F)cc1NC(=O)/C=C/c1ccc([C@@H]2C[C@@H]2C)o1 12798129 KAKMMAWEBXIZFX-KUELQNGQSA-N 299.345 4.502 0 40 CJAB Nc1cc(Cl)ccc1Oc1ccc(F)c(Cl)c1 14629382 PQRUUJCAYKJBBM-UHFFFAOYSA-N 272.106 4.507 0 40 CJAB C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC=CC[C@]34C)[C@@H]1CC[C@@H]2O 14982882 FEOWWOCANLUVIT-LOVVWNRFSA-N 274.448 4.556 0 40 CJAB Cc1nc(N2CCCCCC2)ccc1SC(C)(C)C 72224585 UTDQIEKOJUHBNU-UHFFFAOYSA-N 278.465 4.661 0 40 CJAB O[C@@H](c1ccc(C(F)(F)F)cc1)C1CCCCCC1 87946642 GRLSLLWVXBTISO-CQSZACIVSA-N 272.310 4.709 0 40 CJAB Cc1ccc(C)c(NC(=O)c2cc(Cl)ccc2Cl)c1 579699 WTASTGNIUGYFEA-UHFFFAOYSA-N 294.181 4.863 0 40 CJAB C[C@]12CC=CC[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@H]12 2105655 ISJVDMWNISUFRJ-XUGFYTTLSA-N 272.432 4.764 0 40 CJAB biogenic Cc1cc(C)cc(CCC(=O)c2cc(C)cc(C)c2)c1 2517705 LSBCDZSCLFHXLC-UHFFFAOYSA-N 266.384 4.736 0 40 CJAB O=C1c2ccccc2C[C@@H](c2ccccc2)N1c1ccccc1 5049430 PSWVJTFZIDXKQE-FQEVSTJZSA-N 299.373 4.631 0 40 CJAB CSc1cccc(NC(=O)N[C@H](C)CCCC(C)C)c1 13320133 XEQOOOWBYJLHGJ-CYBMUJFWSA-N 294.464 4.745 0 40 CJAB O=C(Nc1cccc(Cl)c1)N1CCC[C@H]2CCCC[C@H]21 16398958 HYRXTUKMNWQFHF-IUODEOHRSA-N 292.810 4.527 0 40 CJAB CCc1c(-c2nnc(-c3ccccc3C)o2)csc1C 17009328 XTWRTOFVRRKVDF-UHFFFAOYSA-N 284.384 4.644 0 40 CJAB Fc1ccc(Br)c(CSc2ccccc2)c1 95733176 NWPXECJKYZBDBO-UHFFFAOYSA-N 297.192 4.881 0 40 CJAB Fc1cccc(SCc2ccc(Cl)c(F)c2)c1 95733258 JARSOQCRLRQABH-UHFFFAOYSA-N 270.731 4.911 0 40 CJAB CCCC[C@@H](CC)C(=O)c1cc(Cl)ccc1OC 228465879 AAGKIWLVJSOKEV-LLVKDONJSA-N 268.784 4.748 0 40 CJAB CCOc1ccc(Nc2nc3ccccc3n2C(C)C)cc1 513216 FQVJKZZWTGYZNH-UHFFFAOYSA-N 295.386 4.760 0 40 CJAB Cc1ccc(CCC(=O)c2ccc(F)cc2Cl)cc1C 2517663 RSYVYOSEMXLFKU-UHFFFAOYSA-N 290.765 4.911 0 40 CJAB c1ccc(-c2nc(-c3c[nH]c4ccccc34)cs2)cc1 3591860 XJCFBDKRLHCZPB-UHFFFAOYSA-N 276.364 4.958 0 40 CJAB CC[C@H](C)OP(O[C@@H](C)CC)O[C@@H](C)CC 5743014 NJJINPLVGVUXTF-SRVKXCTJSA-N 250.319 4.659 0 40 CJAB CC(C)C(=O)/C=C/c1ccc(OCc2ccccc2)cc1 5962464 RSGVHOYLQFTVFB-JLHYYAGUSA-N 280.367 4.504 0 40 CJAB Cc1ccc(C(C)C)c(Oc2ccc(N)cc2F)c1 14630695 QJYSLQQNBLBMNK-UHFFFAOYSA-N 259.324 4.632 0 40 CJAB Cc1cc(C)c2nc([C@@H](C)Oc3ccccc3C)[nH]c2c1 33327202 SIDODHMXQWHGMV-CQSZACIVSA-N 280.371 4.628 0 40 CJAB Cc1ccccc1C(=O)N[C@@H](CC(C)C)c1ccccc1 36729511 JJTTXGDMQKDJAX-SFHVURJKSA-N 281.399 4.512 0 40 CJAB Cc1ccc([C@H](O)c2ccc(Cl)c(Cl)c2)cc1C 42351963 JGHWULOUJLOLMC-HNNXBMFYSA-N 281.182 4.692 0 40 CJAB c1ccc(C(N[C@H]2C[C@H]3CC[C@H]2C3)c2ccccc2)cc1 100820542 UDAMPHDUMLOMJL-SNRMKQJTSA-N 277.411 4.554 0 40 CJAB CC(=O)N1c2c(C)cccc2[C@@H](C)CC12CCCCCC2 209326 XRVRADYQJCNSHE-HNNXBMFYSA-N 285.431 4.948 0 40 CJAB biogenic CC(C)[C@@H]1CC[C@@H](C)c2cnn(-c3ccccc3)c21 387839 QUUFXVHYBIEYPC-HIFRSBDPSA-N 254.377 4.509 0 40 CJAB CC(=O)Oc1c(C(C)(C)C)cc(C)cc1C(C)(C)C 1757428 UKFBLLARZMZOGC-UHFFFAOYSA-N 262.393 4.515 0 40 CJAB CCc1cccc(C)c1NC(=O)C12CC3CC(CC(C3)C1)C2 5674440 AEOSVBVKZFUCBB-UHFFFAOYSA-N 297.442 4.712 0 40 CJAB Cc1cccc(C(=O)n2c3c(c4ccccc42)CCCC3)c1 5858159 AJTDMUHTJNCBMA-UHFFFAOYSA-N 289.378 4.517 0 40 CJAB Cc1cccc(NC(=S)Nc2ccc(Cl)cc2)c1C 13786480 BFOVGILZMRCZSV-UHFFFAOYSA-N 290.819 4.766 0 40 CJAB Cc1cc(C)c(NC(=O)c2ccc(C)s2)c(Cl)c1 14669441 PUOAMENFBIVMPE-UHFFFAOYSA-N 279.792 4.579 0 40 CJAB Clc1ccc(CNc2ccccc2)cc1Cl 19879222 DNLJKKQHJDOTLP-UHFFFAOYSA-N 252.144 4.606 0 40 CJAB CC(C)c1ccc([C@@H](N)c2ccc(Cl)cc2)cc1 20013666 PWZDXGZJGPWBFH-MRXNPFEDSA-N 259.780 4.512 0 40 CJAB CC(=O)c1sc(-c2cccc(Cl)c2Cl)nc1C 40993822 UEBVTUFIYKTKFU-UHFFFAOYSA-N 286.183 4.628 0 40 CJAB Cc1cccc(C)c1NC(=O)c1cc2cccc(C)c2o1 41306774 LONSQMNJKNLXPN-UHFFFAOYSA-N 279.339 4.610 0 40 CJAB CC(C)c1ccc2oc(-c3cccc(F)c3)nc2c1 62537341 DVXKTYJVDOGWBO-UHFFFAOYSA-N 255.292 4.757 0 40 CJAB CCCC[C@H](CC)C(=O)c1ccc(Br)s1 71126388 FJDVUOUHITXYFW-VIFPVBQESA-N 289.238 4.910 0 40 CJAB Cc1cc(SC(C)(C)C)cnc1N1CCc2ccccc21 72222913 ZGKLZDZMPVPQQC-UHFFFAOYSA-N 298.455 4.975 0 40 CJAB Cc1cc(C)c2nc(-c3ccc(N)c(Cl)c3)sc2c1 73635428 YUCUCRXDVOLBSZ-UHFFFAOYSA-N 288.803 4.816 0 40 CJAB CCc1cccc(C)c1NC(=O)N1CCCC[C@H]1C(C)C 97101070 REGDTLQJTMGTQH-INIZCTEOSA-N 288.435 4.600 0 40 CJAB c1ccc(Nc2c(-c3cccs3)nc3ccccn23)cc1 4733910 HAYKRCRIJUPYGF-UHFFFAOYSA-N 291.379 4.806 0 40 CJAB O[C@H]1c2ccccc2[C@@H](c2ccccc2)[C@H]1c1ccccc1 5064127 AXSFVJAFUFZGGD-NJYVYQBISA-N 286.374 4.649 0 40 CJAB CCC[C@H](CC)CNc1ncnc2c1oc1ccccc12 5517485 GYWZXJJOFYMIDZ-LBPRGKRZSA-N 283.375 4.614 0 40 CJAB Cc1ccc(C)c(NC(=O)c2ccc(C(F)(F)F)cc2)c1 6473131 YYHVVPOIXSMVIW-UHFFFAOYSA-N 293.288 4.575 0 40 CJAB Cc1ccc(Cl)cc1NC(=S)N[C@H]1CCCC[C@H]1C 7527101 KVEUJRUHPOGSDY-MFKMUULPSA-N 296.867 4.514 0 40 CJAB Cc1c(-c2ccc(F)cc2)nc2ccccc2c1C 7847514 WLTOYMDACOOMTO-UHFFFAOYSA-N 251.304 4.658 0 40 CJAB CCCCC[C@@H](C)Oc1ccc(N)cc1C(F)(F)F 8702485 CWSQNRMDHMSYBW-SNVBAGLBSA-N 275.314 4.635 0 40 CJAB CC(C)[C@H]1CC[C@@](C)(C(=O)OC/C=C\c2ccccc2)C1 16892687 KMIWLZOYNVMFMH-PNDVUPANSA-N 286.415 4.705 0 40 CJAB O=Cc1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1 33420348 KXKDYKQSMLTSLK-UHFFFAOYSA-N 292.121 4.614 0 40 CJAB C[C@H](N[C@@H]1CCCC[C@@H]1C(F)(F)F)c1ccccc1F 37099851 IWZXPKQXHJOJOA-VHRBIJSZSA-N 289.316 4.597 0 40 CJAB CC[C@@H](C(=O)c1cccc(C)c1C)c1ccccc1 39151945 KXBIHJRIGWNMQW-MRXNPFEDSA-N 252.357 4.680 0 40 CJAB O=C(c1cc(F)cc(Cl)c1)c1cccc2ccccc12 95916221 OBNLQJPMTKUREG-UHFFFAOYSA-N 284.717 4.863 0 40 CJAB C[C@]12CC[C@H]3[C@@H](CC=C4CCCC[C@@]43C)[C@@H]1CC[C@H]2O 118925394 ADWFPYROOHCVON-KZYORJDKSA-N 274.448 4.700 0 40 CJAB O=C(c1ccccc1Cl)c1ccc2c3c(cccc13)CC2 158684511 AELDLLLKONXOBU-UHFFFAOYSA-N 292.765 4.823 0 40 CJAB C[Si](C)(C)C[C@H](c1ccccc1)[C@@H](O)c1ccccc1 195767830 QOQLYXJRUDNSAM-MSOLQXFVSA-N 284.475 4.842 0 40 CJAB Cc1cc2c(cc1C=O)[C@H](C)CC(C)(C)N2CC(C)C 223184869 UEUXWIZLVJQVJI-CQSZACIVSA-N 273.420 4.556 0 40 CJAB CCCC(CCC)C(=O)c1cccc(SC)c1 575358745 PLJMXKCXWKMPDU-UHFFFAOYSA-N 250.407 4.808 0 40 CJAB CC[C@H](C(=O)c1cccc(SC)c1)c1ccccc1 575358766 QGLZLRNXKIKBBW-INIZCTEOSA-N 270.397 4.785 0 40 CJAB Cc1ccc([C@@H]2C[C@H]3c4ccccc4[C@@H]2c2cccc[n+]23)cc1 1564590 OUKQESPWKMGTJT-BVSLBCMMSA-N 298.409 4.505 0 40 CJAB CC1=N[C@@](C)(Cc2ccccc2)S[C@@H]1c1ccccc1 31771681 FRNDRWHMIAWHTQ-ZWKOTPCHSA-N 281.424 4.894 0 40 CJAB CN(c1ncc(C(F)(F)F)cc1Cl)C1CCCCC1 42783536 DDXSYVMHOVVFHJ-UHFFFAOYSA-N 292.732 4.523 0 40 CJAB CC(C)(C)c1cc(C(C)(C)C)c2oc(=O)c(F)cc2c1 96171824 MZGONVAJMLJVGZ-UHFFFAOYSA-N 276.351 4.527 0 40 CJAB Clc1cccc([C@@H]2COc3cc(Cl)ccc3N2)c1 96531230 WUTPZPKTZDEKAA-ZDUSSCGKSA-N 280.154 4.539 0 40 CJAB Cc1ccc(F)cc1C(=O)C[C@H](C)CC(C)(C)C 165308850 FLTKLVXQNFDXRA-NSHDSACASA-N 250.357 4.779 0 40 CJAB CCN(Cc1cccc2ccccc12)c1ccccc1 408546903 HECCURKVHOHEGE-UHFFFAOYSA-N 261.368 4.866 0 40 CJAB c1ccc(OP(Oc2ccccc2)c2ccccc2)cc1 1445011 QXKPLZDCTKREIA-UHFFFAOYSA-N 294.290 4.782 0 40 CJAB O=C1CCCC(c2ccccc2)(c2ccccc2)CCC1 1707502 UNGYKXBEXZGLQC-UHFFFAOYSA-N 278.395 4.896 0 40 CJAB O=C(O)C1(c2ccc(-c3ccccc3)cc2)CCCCC1 1754429 XKRMDHIWXFJZSU-UHFFFAOYSA-N 280.367 4.640 0 40 CJAB Clc1cc2c(cc1Cl)Oc1ccccc1O2 2011528 YCIYTXRUZSDMRZ-UHFFFAOYSA-N 253.084 4.891 0 40 CJAB in-vitro CCC1=C(C)/C(=C/c2[nH]c(C)c(C)c2CC)N=C1C 8654081 FYGSOBLWUOOVTP-SXGWCWSVSA-N 256.393 4.736 0 40 CJAB biogenic Nc1cc(F)ccc1Oc1ccc(-c2ccccc2)cc1 14629943 VYPOKFQIZCAUHR-UHFFFAOYSA-N 279.314 4.867 0 40 CJAB CC(C)(C)c1ccc(NCc2cccc(F)c2)cc1 20546103 RGUGDIHMBGNQAU-UHFFFAOYSA-N 257.352 4.735 0 40 CJAB S=c1nc(NCCC2=CCCCC2)c2ccccc2[nH]1 20646007 LSFMMDJFQRXUGB-UHFFFAOYSA-N 285.416 4.595 0 40 CJAB CCc1ccc([C@@H](C)N[C@H](C)c2cccc(OC)c2)cc1 37508155 FOAADCHFMZCXGB-HUUCEWRRSA-N 283.415 4.669 0 40 CJAB S=C1N=N[C@H](c2ccccc2Cl)N1c1ccccc1 103628958 VPUKWTYYCUDTMH-ZDUSSCGKSA-N 287.775 4.596 0 40 CJAB c1ccc2c(-c3cnc(NC4CCCC4)nc3)cccc2c1 1889038760 JDUYESFQLSLLQH-UHFFFAOYSA-N 289.382 4.651 0 40 CJAB Cc1cccc(Nc2c3c(nc4ccccc24)CCC3)c1 122814 FNEZJMQBSHKMIA-UHFFFAOYSA-N 274.367 4.776 0 40 CJAB Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C 385363 QCOLMNZWCBFLJX-UHFFFAOYSA-N 293.288 4.575 0 40 CJAB Cc1cccc(C)c1NC(=O)CCC1CCCCC1 484088 SGGRAPQXZHCDIT-UHFFFAOYSA-N 259.393 4.602 0 40 CJAB Cc1ccccc1C(=O)Oc1ccc(Cl)cc1Cl 505174 ZAQOFCMQCRNYOP-UHFFFAOYSA-N 281.138 4.521 0 40 CJAB CC1(C)CCCC2=C1CC(C)(C)[C@@H](C[C@]1(C)NCCO1)C2 517730 ZKODVQKHCBTANH-DNVCBOLYSA-N 291.479 4.655 0 40 CJAB biogenic Clc1cc2c(cc1Cl)[C@H]1[C@H]3c4ccccc4[C@@H]2[C@H]31 1319483 BFFUYBXAXNGKRS-XUWVNRHRSA-N 273.162 4.950 0 40 CJAB CCCCN(C(=O)Nc1ccccc1F)C1CCCCC1 6264247 UUUGZOQKFDJHAB-UHFFFAOYSA-N 292.398 4.792 0 40 CJAB Cc1cc(/C=C(\Cl)c2nc3ccccc3o2)cc(C)c1O 7914572 BIPXTWPYZAJXLJ-LCYFTJDESA-N 299.757 4.887 0 40 CJAB CC(C)(C)c1ccc(C(=O)c2c[nH]c3ccccc23)cc1 37361545 DITUZYNXZOSSMS-UHFFFAOYSA-N 277.367 4.696 0 40 CJAB COc1cccc(-c2nc3cc(C(C)C)ccc3o2)c1 62540480 FWARFGJZXCOUDR-UHFFFAOYSA-N 267.328 4.627 0 40 CJAB CC1(C)[C@@H]2CC[C@H](C2)[C@@]12CC(F)(F)C(F)(F)S2 104147200 SSMAAUIVQWXNAR-MRTMQBJTSA-N 268.319 4.546 0 40 CJAB C[C@]12CCC=C1[C@@H]1CC[C@H]3CC(=O)CC[C@@]3(C)[C@H]1CC2 253617150 AKYIMYFAJUTLBM-MJBFHGDLSA-N 272.432 4.908 0 40 CJAB Clc1ccc(-c2cn3ccc4ccccc4c3n2)cc1 351146 PENWAFASUFITRC-UHFFFAOYSA-N 278.742 4.808 0 40 CJAB Cc1ccc(C(=O)Nc2ccc(C(C)C)cc2)c(C)c1 557912 RJEOTOUEYFBYRW-UHFFFAOYSA-N 267.372 4.679 0 40 CJAB CC[C@@H](C)Cn1c(-c2cccs2)nc2ccccc21 1926923 NVEZLCQWLPEYOT-GFCCVEGCSA-N 270.401 4.811 0 40 CJAB C=Cn1c([C@H](C)n2ccc3c2CCCC3)cc2c1CCCC2 5671845 BKXCZDJUKVIIGO-HNNXBMFYSA-N 294.442 4.757 0 40 CJAB CC(C)[C@@H](NC(=O)C1CCC1)c1ccc(C(C)(C)C)cc1 23200363 GUJRFESAOUAVHA-QGZVFWFLSA-N 287.447 4.598 0 40 CJAB Cc1cc(C)c2nc(N(C)c3ccccc3)cc(C)c2c1 41127826 DXVBFHRXXMMHBW-UHFFFAOYSA-N 276.383 4.928 0 40 CJAB Cc1cccc(C(=O)c2cccc3ccccc23)c1C 70941198 NKCAUBIXBHTTAP-UHFFFAOYSA-N 260.336 4.688 0 40 CJAB CC(C)c1ccc(NC(=O)[C@H](C)c2ccccc2)cc1 85423495 FLZIDOOWIFXADG-CQSZACIVSA-N 267.372 4.552 0 40 CJAB Cc1sccc1-c1csc(NCc2ccccc2)n1 96124452 KKZIUHUOUJRAQJ-UHFFFAOYSA-N 286.425 4.792 0 40 CJAB Cc1cc(C)c(O)c([C@@H]2C[C@@H]3CC[C@]2(C)C3(C)C)c1 100248314 ZOMWPAHEBIICIQ-YEWWUXTCSA-N 258.405 4.939 0 40 CJAB CC[C@H](C)c1ccc(NC(=O)[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1 100562716 PKBMSDDZEBWROC-TZDHZFECSA-N 271.404 4.575 0 40 CJAB O=C(CCc1c(Cl)cccc1Cl)Nc1ccccc1 225343722 CRKDNWZCZYFNOG-UHFFFAOYSA-N 294.181 4.565 0 40 CJAB CCNc1cccc(-c2nc3cc(Cl)ccc3o2)c1 226284468 VAKCCEHQTZFOJP-UHFFFAOYSA-N 272.735 4.580 0 40 CJAB Cc1ccc(CCC(=O)c2ccc(Cl)cc2F)c(C)c1 2517509 XUXDJPXHZPRFOT-UHFFFAOYSA-N 290.765 4.911 0 40 CJAB Cc1ccccc1C(=O)N[C@H](C)c1ccc(C(C)(C)C)cc1 10111716 HYXVNOJJMFOKCN-OAHLLOKOSA-N 295.426 4.784 0 40 CJAB CC(=O)N(c1ccccc1)c1ccc2ccccc2c1 14652002 OFPJDISFQAGWTP-UHFFFAOYSA-N 261.324 4.524 0 40 CJAB CCOc1ccc(-c2csc(-c3cccc(O)c3)n2)cc1 20432984 FYEMWNZINMCEDI-UHFFFAOYSA-N 297.379 4.581 0 40 CJAB C[C@@H](Sc1nnc(C2CCCCC2)o1)c1ccccc1 32945442 KUHJUDSJAHMHBS-GFCCVEGCSA-N 288.416 4.971 0 40 CJAB Brc1ccc2c(c1)sc1ccccc12 39320986 FDPBPKDNWCZVQR-UHFFFAOYSA-N 263.159 4.817 0 40 CJAB CC(C)N1CCC[C@H]1c1cccnc1SC(C)(C)C 72217421 IZKAZTABKSOHAP-AWEZNQCLSA-N 278.465 4.518 0 40 CJAB OC1/C(=C/[C@H]2CC=CCC2)CC/C1=C\[C@H]1CC=CCC1 255190176 VMCGLOFKWZYZCS-VODRWSMYSA-N 270.416 4.707 0 40 CJAB CCC(CC)C(=O)c1cc(OC(F)(F)F)ccc1Cl 575361564 QYYCZUMLQYWNFH-UHFFFAOYSA-N 294.700 4.858 0 40 CJAB CCc1cc2cc(C(=O)Nc3ccccc3)sc2s1 4942315 KZEKYHRFIXHBOH-UHFFFAOYSA-N 287.409 4.778 0 40 CJAB Cc1ccc(-c2noc(-c3ccc(C)cc3)c2C)cc1 13640834 QJXZPSHQBYEQMZ-UHFFFAOYSA-N 263.340 4.934 0 40 CJAB CSc1ccccc1C(=O)c1cc(Cl)cc(Cl)c1 43210232 TXYWZXASMHXKIF-UHFFFAOYSA-N 297.206 4.946 0 40 CJAB Cc1cc(C)cc(-c2nc3ccc(F)cc3s2)c1 73638535 HXCCAAJFMSQABP-UHFFFAOYSA-N 257.333 4.719 0 40 CJAB COc1ccc(C(=O)c2ccc(-c3ccccc3)cc2)cc1 95916029 IZHWFICUUKVHIE-UHFFFAOYSA-N 288.346 4.593 0 40 CJAB Cc1cc(NC(=O)c2cccc3c2CCCC3)ccc1Cl 96171301 KWXMFVJGUBBXMR-UHFFFAOYSA-N 299.801 4.780 0 40 CJAB Cc1cc(=O)oc2c(C(C)(C)C)cc(C(C)(C)C)cc12 96171823 YUTKVEZQMFOCNB-UHFFFAOYSA-N 272.388 4.696 0 40 CJAB CC[C@@H](C)C(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F 575360546 IUSIVMSQTGIFDE-SSDOTTSWSA-N 298.226 4.953 0 40 CJAB Cc1ccn2c(NC(C)(C)C)c(-c3ccccc3)nc2c1 411920 XKXCEJQFBQELLH-UHFFFAOYSA-N 279.387 4.520 0 40 CJAB CC[C@H](C)c1ccc(NC(=O)c2cccnc2Cl)cc1 2780050 RUDQAWFQGSJAHW-NSHDSACASA-N 288.778 4.501 0 40 CJAB CCSc1ccc([C@H](O)c2ccc(Cl)cc2)cc1 4242456 LMJCHTBUTYULDI-OAHLLOKOSA-N 278.804 4.534 0 40 CJAB Cc1cc2c(cc1C)CN(c1ccc(C(C)C)cc1)C2 6330679 JCCSPQFOTCZHPW-UHFFFAOYSA-N 265.400 4.947 0 40 CJAB Cc1ccc(F)cc1NC(=S)Nc1cccc(Cl)c1 13840361 JSHMBNKXVAQKAT-UHFFFAOYSA-N 294.782 4.596 0 40 CJAB Cc1cc(C)cc(O[C@@H](C)c2nc3ccc(C)cc3[nH]2)c1 21658857 FJPRXJIVSPOLMU-AWEZNQCLSA-N 280.371 4.628 0 40 CJAB CCOc1ccccc1C(=O)c1ccc(Cl)c(Cl)c1 36961773 YEWSZLVLXLUREP-UHFFFAOYSA-N 295.165 4.623 0 40 CJAB CC(C)(C)c1ccc(-c2n[nH]c(-c3cccc(F)c3)n2)cc1 40164172 ASEQPUOIVWLZGQ-UHFFFAOYSA-N 295.361 4.575 0 40 CJAB Cc1ccc(C)c(OCCCCc2ccccc2)c1 122439385 FBVBBAUMCHXVGZ-UHFFFAOYSA-N 254.373 4.705 0 40 CJAB in-vitro CSc1ccccc1NC(=O)c1cc2cccc(C)c2o1 148186936 WONKWUIRLMQZBO-UHFFFAOYSA-N 297.379 4.715 0 40 CJAB CCC[C@@H](C)Oc1ccc2c(c1)c(C=O)c(C)n2CCC 217771525 GBUNRGLSSFDOIN-CYBMUJFWSA-N 287.403 4.740 0 40 CJAB CCC[C@H](C)C(=O)c1c(C)cc(Br)cc1C 309376232 VIJVOKFEQVVKCO-VIFPVBQESA-N 283.209 4.685 0 40 CJAB O=C(C=C(c1ccccc1)c1ccccc1)Nc1ccccc1 1683895 ZJWCSUAYMXBFFQ-UHFFFAOYSA-N 299.373 4.757 0 40 CJAB c1ccc(CSCCSCc2ccccc2)cc1 1732750 DZHMMINEHRKPAH-UHFFFAOYSA-N 274.454 4.853 0 40 CJAB Nc1cc(Cl)ccc1Oc1ccc2ccccc2c1 3219176 OSONOOMSGZJDBA-UHFFFAOYSA-N 269.731 4.868 0 40 CJAB COc1ccc2ccccc2c1CN(C)C1CCCCC1 4695065 QDIUWZKTEXEYTH-UHFFFAOYSA-N 283.415 4.613 0 40 CJAB CC(C)[C@@H]1CC[C@@](C)(C(=O)OC/C=C\c2ccccc2)C1 5457511 KMIWLZOYNVMFMH-OSKOBQJQSA-N 286.415 4.705 0 40 CJAB Fc1cccc(F)c1/C=C/c1nc2ccccc2s1 6410418 XSKSOPDSHXRLRR-CMDGGOBGSA-N 273.307 4.745 0 40 CJAB CCCn1c([C@H](C)Oc2cccc(C)c2)nc2ccccc21 6753143 JBNCUWHTJMQLHM-HNNXBMFYSA-N 294.398 4.895 0 40 CJAB C[C@H]1Cc2ccccc2N1C(=O)c1ccc(C(C)(C)C)cc1 11614187 LZZPLOWCNRORQF-AWEZNQCLSA-N 293.410 4.576 0 40 CJAB Cc1ccc(Oc2ccccc2Cc2ccccc2)c(N)c1 14629605 ACRQTXHEXLTFCI-UHFFFAOYSA-N 289.378 4.960 0 40 CJAB Cc1ccc(C)c(C(=O)c2cc(Cl)cc(Cl)c2)c1 37353621 BGNCGGRFHRXUQR-UHFFFAOYSA-N 279.166 4.841 0 40 CJAB Cc1cc(C)cc(NC(=S)Nc2cccc(F)c2C)c1 71325966 BTDPHFKNKFUXDN-UHFFFAOYSA-N 288.391 4.560 0 40 CJAB CC(C)(C)NC(=O)c1ccc(CSc2ccccc2)cc1 255948692 UUTSRVAEXYAFKD-UHFFFAOYSA-N 299.439 4.507 0 40 CJAB Clc1ccc(Nc2nc(-c3ccncc3)cs2)cc1 88414 JXWDMTUIBLTAEB-UHFFFAOYSA-N 287.775 4.602 0 40 CJAB Clc1ccc(Cl)c(NCCc2ccccc2)c1 19738055 XVOFCGFSDNYHGZ-UHFFFAOYSA-N 266.171 4.648 0 40 CJAB Fc1ccc(Nc2nc3ccccc3s2)c(Cl)c1 20303627 IUWQDNSMNOLVOU-UHFFFAOYSA-N 278.739 4.832 0 40 CJAB Cc1cc(C(=O)Nc2cccc(Cl)c2C)sc1C 24018395 AWDYRCGXSKLACU-UHFFFAOYSA-N 279.792 4.579 0 40 CJAB CCC[C@@H](C)C(=O)c1ccc(-c2ccccc2)cc1 37354695 UJTDOWFEBUTOIH-CQSZACIVSA-N 252.357 4.973 0 40 CJAB Cc1ccc(/C=C/C(=O)N[C@H](C)c2ccc(C)c(C)c2)cc1 59351159 GPMQXNUCPRCMDR-DPCFLFMUSA-N 293.410 4.502 0 40 CJAB Cc1ccc(-c2nc3cc(-n4cccc4)ccc3o2)c(C)c1 226246726 GADKCQWVNHFHHY-UHFFFAOYSA-N 288.350 4.902 0 40 CJAB C[C@@H](ON1C(C)(C)CCCC1(C)C)c1ccccc1 403299 WURBRXPDUPECQX-CQSZACIVSA-N 261.409 4.722 0 40 CJAB in-vitro CCCCC(=O)O[C@@H](C)COc1ccc([C@H](C)CC)cc1 1584023 VIMOQPXPTCZSRB-CABCVRRESA-N 292.419 4.701 0 40 CJAB COc1ccccc1C(c1ccc(C)o1)c1ccc(C)o1 3848483 WRILRSGXIRVTFB-UHFFFAOYSA-N 282.339 4.678 0 40 CJAB biogenic CCCCN(C(=O)Nc1ccc(F)cc1)C1CCCCC1 6264245 FRMQALOKPZCKLJ-UHFFFAOYSA-N 292.398 4.792 0 40 CJAB CCCCC/C(=C/c1ccccc1)C1O[C@@H](C)[C@@H](C)O1 17149656 GQAJSPUUBYFYIT-NECREQSNSA-N 274.404 4.800 0 40 CJAB Fc1ccc(-c2nc3c(Cl)ccc(Cl)c3[nH]2)cc1 73634677 UZYZKMHRQFGNAI-UHFFFAOYSA-N 281.117 4.676 0 40 CJAB C1=C[C@H]2C[C@H]1[C@@]13c4ccccc4[C@@]21[C@H]1C[C@@H]3c2ccccc21 104952770 ZGSWRWURLPSONH-LGLFMTEKSA-N 282.386 4.666 0 40 CJAB Cc1ccc(C2=CSc3ccccc3N2)c(C)c1 1720605 IXWMKCPZTGUIHV-UHFFFAOYSA-N 253.370 4.820 0 40 CJAB Cc1cc(C)cc(C(=O)CCc2cc(F)c(F)c(F)c2)c1 2517860 MNLYNJADRGQIMS-UHFFFAOYSA-N 292.300 4.536 0 40 CJAB Cc1cc(C)cc(NC(=O)c2cc(Cl)cc(Cl)c2)c1 3566017 CQKGPSMHFXDYKY-UHFFFAOYSA-N 294.181 4.863 0 40 CJAB CC(=O)[C@@H]1C[C@H](c2ccccc2)CC[C@@H]1c1ccccc1 4533127 RHQURUARCRTSFM-AQNXPRMDSA-N 278.395 4.943 0 40 CJAB Cc1c(-c2ccccc2)[nH]c(=S)n1-c1ccccc1 4674894 KRJGTFSJQKGFND-UHFFFAOYSA-N 266.369 4.510 0 40 CJAB CC(C)c1ccccc1NC(=O)Cc1ccccc1Cl 5672853 GASOMOCABBXRMX-UHFFFAOYSA-N 287.790 4.645 0 40 CJAB Clc1cccc(CSc2nc3ccccc3o2)c1 5949163 OVQLPBZMPNHSFE-UHFFFAOYSA-N 275.760 4.774 0 40 CJAB Cc1cccc(C(C)C)c1NC(=S)NCc1ccccc1 6968478 NZCKSXXKSZLHFI-UHFFFAOYSA-N 298.455 4.605 0 40 CJAB CC1(C)Cc2cc(CNc3cccc(Cl)c3)ccc2O1 10299624 DHNIELDWFSJFCS-UHFFFAOYSA-N 287.790 4.666 0 40 CJAB Cc1ccc(C(C)C)cc1Oc1ccc(N)cc1F 14630665 WMUVOYMDEBUMSQ-UHFFFAOYSA-N 259.324 4.632 0 40 CJAB CC[C@@H](C)c1ccc(OCCC2CCNCC2)c(Cl)c1 42770797 DQINBQUOHIYMPT-CYBMUJFWSA-N 295.854 4.622 0 40 CJAB O=C1O/C(=C\c2csc3ccccc23)c2ccccc21 554887 PFFXVLPKUGLFNV-DHDCSXOGSA-N 278.332 4.570 0 40 CJAB CCCCSc1ccc2nc(-c3ccccc3)cn2c1 4714765 MUPVAZYVJHTVIN-UHFFFAOYSA-N 282.412 4.894 0 40 CJAB Cc1ccc(Cl)c(NC(=O)C2CCCCC2)c1Cl 6814177 OROGMFBQJIGDQU-UHFFFAOYSA-N 286.202 4.821 0 40 CJAB Cc1cccc(C(C)C)c1NC(=O)N1CCCC[C@H]1C 40526109 NIGHDUDQMIZBJR-CQSZACIVSA-N 274.408 4.525 0 40 CJAB Cc1cccc(Nc2ncc(C(F)(F)F)cc2Cl)c1 42784022 JQLKMRJBKDVQMK-UHFFFAOYSA-N 286.684 4.806 0 40 CJAB Cc1cc(C)c(NC(=O)Nc2cccc(F)c2C)c(C)c1 51354486 WLZWQOUPWSQCNL-UHFFFAOYSA-N 286.350 4.703 0 40 CJAB CCc1ccc2nc(-c3ccc(C)cc3)sc2c1 85345568 PTCSQPKPDANFGN-UHFFFAOYSA-N 253.370 4.834 0 40 CJAB FC(F)(F)c1cccc2ccc(Br)cc12 96171596 IELQTXLICZONOU-UHFFFAOYSA-N 275.067 4.621 0 40 CJAB CC[C@H](C)c1ccc(NC(=O)[C@@H]2C[C@H]3CC[C@H]2C3)cc1 102838389 PKBMSDDZEBWROC-GZIXRCOHSA-N 271.404 4.575 0 40 CJAB CC[C@@H](C(=O)c1cccc(SC)c1)c1ccccc1 575358767 QGLZLRNXKIKBBW-MRXNPFEDSA-N 270.397 4.785 0 40 CJAB Clc1ccc(-c2cn3c4c(sc3n2)CCCC4)cc1 23697 OYHWMTSOUDBGCE-UHFFFAOYSA-N 288.803 4.595 0 40 CJAB CC[C@@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(O)cc1 56546 PBBGSZCBWVPOOL-ROUUACIJSA-N 270.372 4.785 0 40 CJAB biogenic,world O=C(Nc1ccccc1Cl)C1(c2ccccc2)CCCC1 483585 SNHVSMPCBKTHHG-UHFFFAOYSA-N 299.801 4.791 0 40 CJAB O=C(O[C@H]1CCCC[C@@H]1c1ccccc1)c1ccccc1 1695542 PIVQGKOKGJKFFJ-MSOLQXFVSA-N 280.367 4.570 0 40 CJAB CCNc1ccc(Cc2ccc(NCC)c(C)c2)cc1C 1700100 LELNERYBQGXVST-UHFFFAOYSA-N 282.431 4.758 0 40 CJAB Cc1ccccc1C1(O)[C@H]2CCCC[C@@H]2[C@@H]2CCCC[C@H]21 4760475 LTGIRQYQEAEJJF-UGYGYKJVSA-N 284.443 4.809 0 40 CJAB Cc1ccc(C(=O)Nc2ccccc2Cl)cc1Cl 5795319 UGNDCEVNEPWNJP-UHFFFAOYSA-N 280.154 4.554 0 40 CJAB CCCNCc1ccc(-c2cc(Cl)ccc2Cl)o1 7262385 BRQQFHJJIXPXNH-UHFFFAOYSA-N 284.186 4.753 0 40 CJAB CSc1ccccc1CCC(=O)c1ccccc1C 43212130 HGHDTKYBSZXDIO-UHFFFAOYSA-N 270.397 4.532 0 40 CJAB COc1cccc(-c2nc3c(C)cc(C)cc3s2)c1 73635609 IUZPGIHQBJQNSL-UHFFFAOYSA-N 269.369 4.589 0 40 CJAB CC(C)c1ccccc1NC(=O)Nc1ccc(F)cc1 95535211 HOWLUMLVTBWLAE-UHFFFAOYSA-N 272.323 4.593 0 40 CJAB O=Cc1cc(Cl)ccc1OCc1cc(Cl)ccc1F 98175532 SBKIOCCZRPZTKD-UHFFFAOYSA-N 299.128 4.524 0 40 CJAB Clc1cccc2c(-c3nc4cnccc4o3)cccc12 226281542 ITGRJTUQMSKVIS-UHFFFAOYSA-N 280.714 4.696 0 40 CJAB CCC(CC)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 363694 AWNSCOFKFSKKBA-UHFFFAOYSA-N 293.716 4.734 0 40 CJAB O=C1C[C@@H](c2ccccc2Cl)Oc2ccc(Cl)cc21 1671262 BOERXLYRJBUCBG-HNNXBMFYSA-N 293.149 4.700 0 40 CJAB CCC1=C(c2ccc(O)cc2)CCc2cc(OC)ccc21 1691402 QWDWXBSXXVLGSG-UHFFFAOYSA-N 280.367 4.668 0 40 CJAB O=C(CCc1cccc(Cl)c1)c1ccc(Cl)c(F)c1 2517240 RYADDEMAWSHCRH-UHFFFAOYSA-N 297.156 4.948 0 40 CJAB CCSc1ccc([C@@H](O)c2cccc(Cl)c2)cc1 4242455 XSOOEIXUUUIWDL-OAHLLOKOSA-N 278.804 4.534 0 40 CJAB Cc1cc(F)ccc1C(=O)Nc1ccc(Cl)cc1Cl 6233191 NTXDJBNMNTXKEM-UHFFFAOYSA-N 298.144 4.693 0 40 CJAB C[C@@H](Sc1ccccc1)C(=O)c1c[nH]c2ccccc12 10646753 CEVMVVXBFWCVTJ-GFCCVEGCSA-N 281.380 4.531 0 40 CJAB CC(C)(C)c1ccc(-c2ccc(N)c(Cl)c2)cc1 12480648 XDUUWBDFLGQZSW-UHFFFAOYSA-N 259.780 4.887 0 40 CJAB in-vitro Cc1cc(C)cc(NC(=S)Nc2cc(C)ccc2C)c1 13788746 NHOQKYBGDYZXSW-UHFFFAOYSA-N 284.428 4.729 0 40 CJAB CC1(C)CCCC(C)(C)N1C(=O)c1ccc(Cl)cc1 16578080 OXIKIAZJTMBTNT-UHFFFAOYSA-N 279.811 4.523 0 40 CJAB Clc1cc(Cl)cc(-c2nc3ccccc3o2)c1 28964525 PBKJYZISDWROOZ-UHFFFAOYSA-N 264.111 4.802 0 40 CJAB Fc1ccc2nc(Cc3ccc(Cl)cc3)sc2c1 45920118 KFNBWVBGNMWZOF-UHFFFAOYSA-N 277.751 4.680 0 40 CJAB Cc1cc(F)ccc1C(=O)C[C@H](C)CC(C)(C)C 165337495 DIVIPUBPZASBBX-NSHDSACASA-N 250.357 4.779 0 40 CJAB CCCCN1c2c(C)cc(C=O)cc2[C@@H](C)CC1(C)C 223182641 DBCWDKDJJJQPGW-AWEZNQCLSA-N 273.420 4.700 0 40 CJAB Cc1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1 137525 CZAMQDCDUZRNRU-UHFFFAOYSA-N 294.276 4.658 0 40 CJAB O=C(COc1ccccc1Cl)c1ccc2ccccc2c1 2640552 GIQLTALXDGDEQG-UHFFFAOYSA-N 296.753 4.755 0 40 CJAB Cc1cc(C)cc(NC(=O)Nc2cc(C)cc(C)c2)c1 3426326 XOEMQNPLZHDPHD-UHFFFAOYSA-N 268.360 4.564 0 40 CJAB C(CN1CCCCC1)=C(c1ccccc1)c1ccccc1 3626043 MOCURCBRVYTAME-UHFFFAOYSA-N 277.411 4.604 0 40 CJAB in-vitro Cc1ccc2nc(-c3ccsc3)c(NC3CCCC3)n2c1 3911522 XJBXGAYVPSWJFX-UHFFFAOYSA-N 297.427 4.726 0 40 CJAB Cc1ccc(CNCc2ccc(Cl)c(Cl)c2)cc1 7538175 BSGMMOPNCIMYBW-UHFFFAOYSA-N 280.198 4.592 0 40 CJAB Cc1ccc([C@H](C)NC(=O)/C=C/c2ccc(Cl)cc2)cc1 38753272 QULBWSGBLHPQHS-GMMCIKNFSA-N 299.801 4.539 0 40 CJAB CC(C)(C)c1cc(Cl)ccc1OCC[C@H]1CCCCN1 42771045 KKOSSLOUJMFXTP-CQSZACIVSA-N 295.854 4.549 0 40 CJAB Cc1ccc(C(=O)c2cc(Cl)cc(Cl)c2)cc1F 43210175 YYQCGRIDQZDDGS-UHFFFAOYSA-N 283.129 4.672 0 40 CJAB CC1(C)C(C(=O)Nc2cccc(Cl)c2Cl)C1(C)C 68741141 ZJKKIGRFIHYKSP-UHFFFAOYSA-N 286.202 4.614 0 40 CJAB O=C(CCC1CCCC1)c1cc(Br)ccc1F 168440130 PZJAONQDJXSTLL-UHFFFAOYSA-N 299.183 4.741 0 40 CJAB C[C@H]1C[C@@H](NC(=O)c2cccc3ccccc23)CC(C)(C)C1 975635 ZDKDCRRSIYTSKX-GOEBONIOSA-N 295.426 4.784 0 40 CJAB CC(c1cc(Cl)ccc1O)c1cc(Cl)ccc1O 1596759 USUGTMHBBHEXJX-UHFFFAOYSA-N 283.154 4.556 0 40 CJAB CCc1ccccc1NC(=O)SCc1ccccc1 1751417 DYXNHVFHAGINNI-UHFFFAOYSA-N 271.385 4.714 0 40 CJAB Cc1cc(C)c2sc(NCc3ccccc3)nc2c1 3354354 HILBZYHLBNQVDI-UHFFFAOYSA-N 268.385 4.525 0 40 CJAB Cc1ccc(C)c(C(=O)Nc2ccc(C(F)(F)F)cc2)c1 5699593 XIGIAGDXVRJJHW-UHFFFAOYSA-N 293.288 4.575 0 40 CJAB Cc1ccc(F)c(NC(=O)Nc2ccc(C)c(Cl)c2)c1 44845244 GZXFWXBWJDZTEP-UHFFFAOYSA-N 292.741 4.740 0 40 CJAB Cc1ccc2nc(-c3ccc(Cl)c(N)c3)sc2c1 45923373 QKJRBLZFILHWOD-UHFFFAOYSA-N 274.776 4.507 0 40 CJAB COc1ccc2cc(Br)ccc2c1CC(C)C 575424368 ZRENRUDQXXLYSG-UHFFFAOYSA-N 293.204 4.809 0 40 CJAB CC[C@H](NCc1ccccc1)c1cccc(Cl)c1 19899514 OWMYHTIYCAMWHX-INIZCTEOSA-N 259.780 4.581 0 40 CJAB CC(C)c1ccc([C@H](CN)c2c[nH]c3ccc(F)cc23)cc1 91690201 INNZMDSXKLUZKL-KRWDZBQOSA-N 296.389 4.521 0 40 CJAB O=C(c1ccc(Cl)c(F)c1)c1c(F)cccc1Cl 95916252 QRJPRSSJZAVPFY-UHFFFAOYSA-N 287.092 4.503 0 40 CJAB CCCCCCOc1ccc(C(C)=O)cc1Br 110357080 BXRCWOCWUVVTMN-UHFFFAOYSA-N 299.208 4.611 0 40 CJAB Clc1cc(Cl)c2nc(N3CCCCC3)sc2c1 105847 ZNHKZFSEGDXXMF-UHFFFAOYSA-N 287.215 4.593 0 40 CJAB COc1ccc2ccccc2c1CNc1ccccc1C 479275 LXUXRNGWYWEZCT-UHFFFAOYSA-N 277.367 4.769 0 40 CJAB Brc1ccccc1-c1cc2ccccc2[nH]1 1519021 IXXSEPMMNIQWHL-UHFFFAOYSA-N 272.145 4.597 0 40 CJAB COc1c2c(c(OC)c3ccccc13)[C@@H]1CC[C@H]2C=C1C 5767406 WKIIIMNFGRQKGG-QWHCGFSZSA-N 280.367 4.778 0 40 CJAB Cc1cc(NC(=S)Nc2ccc(Cl)cc2)ccc1F 71760606 RBDODDSJOWLUSK-UHFFFAOYSA-N 294.782 4.596 0 40 CJAB c1ccc(CN2CCCC[C@H]2c2ccc3[nH]ccc3c2)cc1 72221759 FGTSVVMPTXSVBO-FQEVSTJZSA-N 290.410 4.895 0 40 CJAB C[C@H](Nc1ncc(-c2ccccc2)s1)c1ccccc1 72307744 ZFEFUGVCOSKFGA-ZDUSSCGKSA-N 280.396 4.983 0 40 CJAB Cc1cc(C)cc(-c2nnc(-c3cc(C)cc(C)c3)o2)c1 73634396 YDKNOARYGOQESS-UHFFFAOYSA-N 278.355 4.637 0 40 CJAB Cc1[nH]ncc1-c1cc(-c2ccccc2)c2ccccc2n1 89544565 ACNGFBMRFAEHMM-UHFFFAOYSA-N 285.350 4.600 0 40 CJAB Cc1ccc(C(=O)CCC2CCCC2)cc1Cl 231996861 ZHDPSMXBSCUQKT-UHFFFAOYSA-N 250.769 4.802 0 40 CJAB Cc1ccc2ccccc2c1C(=O)C(F)(F)C(F)(F)F 235903956 KCVMHVJTGIDQJE-UHFFFAOYSA-N 288.215 4.529 0 40 CJAB CC(C)c1cccc(C(C)C)c1NC(=O)c1ccco1 138273 YWMUWTWCNWCDPP-UHFFFAOYSA-N 271.360 4.779 0 40 CJAB CC(C)C(=O)Nc1ccccc1-c1nc2ccccc2s1 557341 BCBFJVMUKSDWKQ-UHFFFAOYSA-N 296.395 4.558 0 40 CJAB CCCCCCC(=O)c1ccc2ccccc2c1O 1667325 UORFSHNNAGRJCM-UHFFFAOYSA-N 256.345 4.699 0 40 CJAB CN(C)CCCCc1cn(-c2ccccc2)c2ccccc12 1713957 MJUQXFPJLRLHOL-UHFFFAOYSA-N 292.426 4.515 0 40 CJAB CCCCCn1c(-c2ccccc2)nc2ccccc21 2061480 BQHQWIIIRSTNBC-UHFFFAOYSA-N 264.372 4.894 0 40 CJAB Cc1cc(C)cc(CCC(=O)c2cc(F)c(F)c(F)c2)c1 2517726 DATTYKXRKRFQQV-UHFFFAOYSA-N 292.300 4.536 0 40 CJAB CCC[C@H](CCCCCCCCCCC(=O)O)C(C)=O 5313565 GCRHMKCGZJEGOC-MRXNPFEDSA-N 284.440 4.977 0 40 CJAB COc1ccc2c(=S)c(-c3cscn3)c(C)oc2c1 5921268 MHMCAJIGDNOFAB-UHFFFAOYSA-N 289.381 4.603 0 40 CJAB Cc1nc(-c2ccc(F)cc2)c(-c2ccccc2)s1 6452323 ZQHQWLMKNXOOQE-UHFFFAOYSA-N 269.344 4.925 0 40 CJAB CCC(CC)c1nn2cc(-c3ccc(F)cc3)nc2s1 6748241 AXIJXGMOBGCXKB-UHFFFAOYSA-N 289.379 4.501 0 40 CJAB Cc1cc(C)c(NC(=O)N[C@@H](C)c2ccccc2C)c(C)c1 43150700 ZFVLYGRJVYDJCM-INIZCTEOSA-N 296.414 4.803 0 40 CJAB Fc1cccc(-c2nc3cc(Cl)cc(Cl)c3o2)c1 62557912 PQSMGWCQXSBEGP-UHFFFAOYSA-N 282.101 4.941 0 40 CJAB Cc1ccc2oc(-c3ccc(C)c(Cl)c3)nc2c1 73639017 OXNRJWFYTPKILL-UHFFFAOYSA-N 257.720 4.765 0 40 CJAB C[C@H](c1ccccc1)c1cccc(C(C)(C)C)c1O 1086605 XHDJMELISRBCDV-CYBMUJFWSA-N 254.373 4.842 0 40 CJAB Oc1c(Cl)cc(Cl)cc1/C=C1\C=Nc2ccccc21 1735913 NQHUPKIMJCDOLJ-BJMVGYQFSA-N 290.149 4.956 0 40 CJAB Cc1ccc(CCC(=O)c2cccc(Cl)c2)c(C)c1 2517488 OWYSQEBTJBMQIZ-UHFFFAOYSA-N 272.775 4.772 0 40 CJAB CCc1ccc(-c2ccccc2)nc1-c1ccccc1 3156924 MAHAXQKYWZYZAF-UHFFFAOYSA-N 259.352 4.978 0 40 CJAB Cc1cccc(NC(=O)N[C@@H](C)c2ccc(Cl)s2)c1 13744614 PJNISLHYGYWEFE-JTQLQIEISA-N 294.807 4.593 0 40 CJAB O=C(c1ccc(-c2ccccc2)cc1)c1cccc(F)c1 36940703 AUGOXHUIDRKCIM-UHFFFAOYSA-N 276.310 4.724 0 40 CJAB c1ccc2cc(CNCC3CCCCC3)ccc2c1 37247821 OBCAVIRRNNMRGU-UHFFFAOYSA-N 253.389 4.510 0 40 CJAB Fc1cc(Cl)ccc1Nc1nc2ccccc2s1 70136448 RJYJAEZFIBGEPG-UHFFFAOYSA-N 278.739 4.832 0 40 CJAB C=CCN(C(=S)Nc1ccccc1CC)c1ccccc1 72332202 FYQOOUZLVFYIDL-UHFFFAOYSA-N 296.439 4.638 0 40 CJAB Cc1ccc(Oc2ccc(Br)cc2)cc1 95934709 GZPHCGDZZUOIAE-UHFFFAOYSA-N 263.134 4.550 0 40 CJAB C1=C[C@H]2C[C@H]1[C@@H]1N=NC3(c4ccccc4-c4ccccc43)[C@H]12 103750903 LKDLQMFMBWFODU-OYUDYFSCSA-N 284.362 4.567 0 40 CJAB FC(F)c1cc2c(Br)cccc2s1 218496385 CEWYLKAINAIDBH-UHFFFAOYSA-N 263.106 4.601 0 40 CJAB CCCC(CCC)[C@@H](O)[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C 1772714874 CBZFVZXWGFXDNS-IIHMKKKESA-N 266.469 4.882 0 40 CJAB CCc1ccc(Nc2cc(C)c3ccccc3n2)cc1 34772 BKQOOFNCLBQRBE-UHFFFAOYSA-N 262.356 4.849 0 40 CJAB O=C(c1ccccc1)c1ccccc1-c1ccccc1 1687082 ZBVQEUUTPTVMHY-UHFFFAOYSA-N 258.320 4.585 0 40 CJAB CC[C@@H](c1ccc(Cl)cc1)N(CC)c1ccccn1 2035251 ANWWAPZDSLQNLG-HNNXBMFYSA-N 274.795 4.713 0 40 CJAB Cc1ccc(SCC(=O)Nc2ccc(C(C)C)cc2)cc1 6372447 BYOQYZHKDJNSSC-UHFFFAOYSA-N 299.439 4.849 0 40 CJAB O=C(Nc1ccc(Cl)cc1)SCc1ccccc1 16480840 XQUFZGHRJQQHQL-UHFFFAOYSA-N 277.776 4.805 0 40 CJAB CC[C@@H](C)NC(=O)c1ccc(CSc2ccccc2)cc1 26976362 HYCBJYLSDVGZKY-CQSZACIVSA-N 299.439 4.507 0 40 CJAB CCOc1ccc2c(c1)CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]21 28627838 HJKAXJBZYISPAD-DMUMMCEESA-N 298.426 4.511 0 40 CJAB Cc1cc(C(=O)C2CCCCC2)ccc1Br 49877292 KLLOWLATGTZMOY-UHFFFAOYSA-N 281.193 4.521 0 40 CJAB Cc1ccc(-c2nc3c(Cl)ccc(Cl)c3[nH]2)cc1 73634616 VWOYUTIQAFRWTL-UHFFFAOYSA-N 277.154 4.845 0 40 CJAB Cc1ccc(SCc2cnc(Cl)s2)cc1C 84180946 CNQJCPYNXLNDJR-UHFFFAOYSA-N 269.822 4.706 0 40 CJAB CC1=CC[C@@H]([C@@H]2OC[C@@H]3[C@@H](C)C=C(C)[C@H]2[C@H]3C)CC1 105365324 VTXVEGAHFHYVAS-SDAJNKIFSA-N 260.421 4.596 0 40 CJAB CC(C)C1(NC(=S)Nc2cccc(Cl)c2)CCCC1 225844713 JSAZPJZAPWABBM-UHFFFAOYSA-N 296.867 4.595 0 40 CJAB COc1ccc(Cl)c(C(=O)CCC2CCCC2)c1 575360447 HOGPQUNPEXKYEJ-UHFFFAOYSA-N 266.768 4.502 0 40 CJAB CCc1ccc2c(=O)c(C(C)C)c(-c3ccccc3)[nH]c2c1 685938572 OVUBIPDHRDKLEJ-UHFFFAOYSA-N 291.394 4.881 0 40 CJAB Cc1ccc(-c2cc(C(=O)O)c3c(C)cc(C)cc3n2)cc1 874877 AACMSGQGUCVWRF-UHFFFAOYSA-N 291.350 4.525 0 40 CJAB CCC(CC)(c1ccccc1)[C@@H](OC(N)=O)c1ccccc1 1555245 XRVBJGOZWAEMDV-KRWDZBQOSA-N 297.398 4.581 0 40 CJAB COc1ccc(Cl)cc1CNC(C)(C)CC(C)(C)C 6857355 LCONYYRGABIBKC-UHFFFAOYSA-N 283.843 4.653 0 40 CJAB C[C@H](NCc1ccc(-c2ccccc2)cc1)c1ccncc1 39976532 PYDNBDQUAKKXAX-INIZCTEOSA-N 288.394 4.599 0 40 CJAB O[C@H](c1ccc(F)cc1)c1ccc(-c2ccccc2)cc1 40245078 YLQXJVHKKDTJBJ-IBGZPJMESA-N 278.326 4.574 0 40 CJAB CCCCCCc1ccc(C(=O)c2cccc(C)n2)cc1 45028494 NDINENVRFKBFGQ-UHFFFAOYSA-N 281.399 4.744 0 40 CJAB O=C(c1ccco1)N1c2ccccc2Sc2ccccc21 94046 ZXQHPVOWWAHMAQ-UHFFFAOYSA-N 293.347 4.723 0 40 CJAB O=C(CCc1ccc(F)cc1)c1ccc(Cl)c(Cl)c1 2517409 OFFNRBHTAFOUBS-UHFFFAOYSA-N 297.156 4.948 0 40 CJAB COc1ccc(-c2nc(-c3ccc(F)cc3)cs2)cc1 5156757 FAZHEBJYJAZQJL-UHFFFAOYSA-N 285.343 4.625 0 40 CJAB Cc1cc(C)c2nc(SCc3ccccc3F)[nH]c2c1 5612109 SWHSBAKBLLVOIB-UHFFFAOYSA-N 286.375 4.611 0 40 CJAB Cc1ccc(C)c(NC(=O)c2ccc(-c3ccccc3)o2)c1 6203833 RDGVQWWSYNVGEI-UHFFFAOYSA-N 291.350 4.816 0 40 CJAB CCC(C)(C)C1CCC(NCc2ccccc2)CC1 6934838 FSELXSYHEZOAQI-UHFFFAOYSA-N 259.437 4.771 0 40 CJAB CN(C)c1nc(-c2ccccc2)c(-c2ccccc2)s1 7845055 NFCPPBNJSSDVGN-UHFFFAOYSA-N 280.396 4.543 0 40 CJAB Cc1cc(-c2csc(-c3cccnc3)n2)c(C)n1C1CC1 8704861 YIJSVTQRNPREIN-UHFFFAOYSA-N 295.411 4.625 0 40 CJAB c1coc(-c2cc(COc3cccc4ccccc34)no2)c1 15551377 VYWNNSXBXFYHLJ-UHFFFAOYSA-N 291.306 4.667 0 40 CJAB Cc1ccc(C(=O)N[C@H](C)c2ccc3ccccc3c2)s1 17962649 UPOIASSKWQYZGO-CYBMUJFWSA-N 295.407 4.701 0 40 CJAB Cc1cc(NCc2ccc(F)cc2)ccc1Br 19908071 POKRTBUPZIXNFO-UHFFFAOYSA-N 294.167 4.509 0 40 CJAB Clc1cc(Cl)c2oc(Cc3ccccc3)nc2c1 73638703 XNZGEUSELDDNJC-UHFFFAOYSA-N 278.138 4.725 0 40 CJAB C1=C[C@H]2[C@H]1[C@@]1(c3ccccc3)N=N[C@]2(c2ccccc2)[C@H]2C[C@@H]21 101043462 IMRQPODFXPPBNC-HXIANDDZSA-N 298.389 4.695 0 40 CJAB Fc1cccc(-c2nc3cc(Cl)cc(Cl)c3[nH]2)c1 216914067 NWLMKIYQLWNWKW-UHFFFAOYSA-N 281.117 4.676 0 40 CJAB CCOc1ccc(CNc2cc(C)ccc2C)cc1OCC 409112925 HAGCXAWUWQBQEG-UHFFFAOYSA-N 299.414 4.713 0 40 CJAB CCCC[C@H](CC)C(=O)c1ccccc1OC(F)F 575360860 NVMUIUKNXOGMDG-NSHDSACASA-N 270.319 4.687 0 40 CJAB O=c1oc2ccccc2cc1-c1ccc(Cl)cc1Cl 57989 ODQMZVWOSDQHFP-UHFFFAOYSA-N 291.133 4.767 0 40 CJAB biogenic Cc1ccc(C)c(CCC(=O)c2cc(C)ccc2C)c1 2517546 JKXJYVVOXYZYNH-UHFFFAOYSA-N 266.384 4.736 0 40 CJAB Cc1ccc(-c2csc(NC3CCCCC3)n2)cc1 3347437 SAFGGDVVZNZFHZ-UHFFFAOYSA-N 272.417 4.863 0 40 CJAB CSc1ccc(Cl)c(C(=O)NC2CCCCCC2)c1 3431212 PHXLHSKGVLZAOG-UHFFFAOYSA-N 297.851 4.515 0 40 CJAB CCc1ccc(NC(=S)Nc2ccc(Cl)cc2)cc1 13786453 VISZCOCYDPXISL-UHFFFAOYSA-N 290.819 4.711 0 40 CJAB Cc1ccc(Cl)c(Oc2ccc(Cl)cc2N)c1 14629359 QZPSQIXOVJCWFK-UHFFFAOYSA-N 268.143 4.676 0 40 CJAB CC[C@@H](C)c1ccc(Oc2ccc(N)cc2F)cc1 14630718 LBJQJZZUWCKOEZ-LLVKDONJSA-N 259.324 4.714 0 40 CJAB O=C(c1ccc(Cl)c(Cl)c1)c1cc(F)ccc1F 37354074 GDGNEPJMLVSYHT-UHFFFAOYSA-N 287.092 4.503 0 40 CJAB CC(C)c1ccccc1NC(=O)[C@@H](C)c1ccccc1 85423485 DKNLELPDGORUCD-AWEZNQCLSA-N 267.372 4.552 0 40 CJAB CN(c1ccccc1)c1ccc(Br)cc1Cl 95915865 IIWJPOLZLXVHCG-UHFFFAOYSA-N 296.595 4.870 0 40 CJAB CC1(C)CCCC2=C1CC(C)(C)[C@H](C[C@]1(C)NCCO1)C2 517731 ZKODVQKHCBTANH-HNAYVOBHSA-N 291.479 4.655 0 40 CJAB biogenic CCCCc1ccc(NC(=S)Nc2ccccc2)cc1 2106770 DFSCUWNOECGJAN-UHFFFAOYSA-N 284.428 4.838 0 40 CJAB CCCCCNCc1ccc(OCc2cccs2)cc1 6427741 ZJEODRLUNUEGHZ-UHFFFAOYSA-N 289.444 4.607 0 40 CJAB Cc1ccc([C@H](C)NC(=O)Nc2ccccc2C(C)C)o1 43231166 ORAFSHQFSRWUCK-ZDUSSCGKSA-N 286.375 4.594 0 40 CJAB CC(C)C[C@@H](NC(=O)CCc1ccccc1)c1ccccc1 60640705 JCKSFSCHLJBHFB-LJQANCHMSA-N 295.426 4.523 0 40 CJAB O=C(c1ccc(Cl)c(F)c1)c1ccc(F)c(Cl)c1 95916255 OIBVURASQUIUTF-UHFFFAOYSA-N 287.092 4.503 0 40 CJAB CCCC[C@@H](CC)C(=O)c1cc(F)ccc1Cl 97889367 GSJCKNAVLMGNHE-SNVBAGLBSA-N 256.748 4.878 0 40 CJAB Cc1cc(OC2CCCCCC2)ccc1Br 157093178 NKNUEQIEOAYSIC-UHFFFAOYSA-N 283.209 4.859 0 40 CJAB CC[C@H](C)N1c2c(C)cc(C=O)cc2[C@@H](C)CC1(C)C 223183947 PIXIUIFBSMMQDC-KBPBESRZSA-N 273.420 4.698 0 40 CJAB CCc1ccc(-c2nc3cc(C)cc(Cl)c3[nH]2)cc1 225683320 YKHOHLIYDYOKTG-UHFFFAOYSA-N 270.763 4.754 0 40 CJAB Cc1ccc(-c2nc3cc(-n4cccc4)cc(C)c3o2)cc1 226246424 ODZOPLHHKOAQRF-UHFFFAOYSA-N 288.350 4.902 0 40 CJAB CCCC[C@@H](CC)C(=O)c1cc(OC)ccc1Cl 575360573 KJYFXZOQMVFQLH-LLVKDONJSA-N 268.784 4.748 0 40 CJAB Cc1cc(C)cc(NC(=S)Nc2cc(C)cc(C)c2)c1 164994 BVRKKCXFTRHBLP-UHFFFAOYSA-N 284.428 4.729 0 40 CJAB CC(=O)C[C@H](Sc1ccc(C)cc1)c1ccccc1 258786 OQSNCRRXXGWNQS-KRWDZBQOSA-N 270.397 4.808 0 40 CJAB CC(C)(C)Nc1c(-c2ccccc2)nc2ccc(Cl)cn12 320243 HSKZHPDQVIUAAR-UHFFFAOYSA-N 299.805 4.865 0 40 CJAB Cc1ccc(SCc2nc3sccn3c2Cl)cc1 3194840 FJFJNTVAKKMMCN-UHFFFAOYSA-N 294.832 4.650 0 40 CJAB Cc1sc2ncnc(Oc3ccc4c(c3)CCC4)c2c1C 3398625 MTHZOVINPQLOIT-UHFFFAOYSA-N 296.395 4.589 0 40 CJAB O=C1CCCCCCCCCC[C@H]1CN1CCCCC1 3593578 SHJUNEXYPDUTAL-KRWDZBQOSA-N 279.468 4.572 0 40 CJAB Clc1ccc(-c2noc(/C=C/c3ccccc3)n2)cc1 4322627 ZTYJWJSCNAKNRI-IZZDOVSWSA-N 282.730 4.560 0 40 CJAB O=C(c1ccc(F)c(F)c1)c1cc2cc(Cl)ccc2o1 11163145 CAHIASMZPSYTJV-UHFFFAOYSA-N 292.668 4.595 0 40 CJAB c1ccc2c(c1)N=C(c1ccc3ccccc3c1)CCN2 12357247 IAVFZPBNSWQHKQ-UHFFFAOYSA-N 272.351 4.776 0 40 CJAB Clc1ccc(-c2ccc(C3CCCCC3)cc2)nn1 26420521 HBLIXOTYNHMYNO-UHFFFAOYSA-N 272.779 4.845 0 40 CJAB CCN(C(=O)c1oc2ccc(F)cc2c1C)c1ccccc1 28228401 WXVDJBKIIUGMAO-UHFFFAOYSA-N 297.329 4.547 0 40 CJAB CCSc1ncc(-c2ccccc2)n1-c1ccccc1 44085296 AXRLAYIJJHDXRQ-UHFFFAOYSA-N 280.396 4.651 0 40 CJAB CSc1ccc([C@H]2CCCCN2Cc2ccccc2)cn1 72216908 ZCUJJONCGSLCBZ-QGZVFWFLSA-N 298.455 4.531 0 40 CJAB Cc1cc(C)cc(-c2nc3ccc(C)c(C)c3o2)c1 73639601 DZRIXVBUTCWPSV-UHFFFAOYSA-N 251.329 4.728 0 40 CJAB Cc1cccc(N(C)c2cccc(Br)c2)c1 95915548 NVFAPWIEMMZBTK-UHFFFAOYSA-N 276.177 4.525 0 40 CJAB ClC1=C(Cl)[C@@]2(Cl)C[C@@]1(Cl)[C@H]1CCCC[C@H]12 104327078 BYVGKINFXDLVRK-LRMGWDNHSA-N 286.029 4.855 0 40 CJAB CCCC[C@H](CC)C(=O)c1ccc(Cl)cc1F 229341983 ITKNQJUCLODIIR-JTQLQIEISA-N 256.748 4.878 0 40 CJAB CC(C)(C)C(=O)c1ccc(Cl)c(C(F)(F)F)c1 575242710 FUERSGCZVLXWRV-UHFFFAOYSA-N 264.674 4.588 0 40 CJAB Cc1cccc(Nc2nc3ccccc3n2C(C)C)c1 513195 NQDFMSAXTSEDGE-UHFFFAOYSA-N 265.360 4.669 0 40 CJAB O=C1[C@H](C2=CCCCC2)CCC[C@H]1C1=CCCCC1 1568734 UXCKNEGQGAKQLT-IRXDYDNUSA-N 258.405 4.973 0 40 CJAB Cc1ccc(NC(=O)Nc2ccc(Cl)cc2)c(C)c1 1665930 GQSXSORZURYFOJ-UHFFFAOYSA-N 274.751 4.601 0 40 CJAB Cc1ccc(CC(=O)Nc2cccc3ccccc23)cc1C 3421417 KUGATLOCRAXXFN-UHFFFAOYSA-N 289.378 4.638 0 40 CJAB C[C@@H]1CC[C@@](C)(COC(=O)/C=C/c2ccccc2)C1(C)C 3846136 DRXRWHPQFAJDFQ-XZRLMUBPSA-N 286.415 4.705 0 40 CJAB COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C=CC[C@@H]12 4803674 HDBRXSVHQAGDAZ-YRXWBPOGSA-N 268.400 4.717 0 40 CJAB biogenic,in-vitro c1ccc(C2=Nc3ccccc3N3[C@@H](c4ccccc4)[C@H]23)cc1 5024000 SZENTJBLWZQRKD-MMBKUXRPSA-N 296.373 4.751 0 40 CJAB CCCCCC(=O)c1ccc(OCc2ccccc2)cc1O 5417894 NLYDRVWCRCAISY-UHFFFAOYSA-N 298.382 4.734 0 40 CJAB CCCCCCc1cc(C(C)=O)c(O)cc1OCCCC 6398383 LIEFOVJNBBMROS-UHFFFAOYSA-N 292.419 4.897 0 40 CJAB CC(C)(C)c1ccc(C(=S)NC2CCCCC2)cc1 9188062 WYUROGVNFRRCGX-UHFFFAOYSA-N 275.461 4.582 0 40 CJAB CCc1ccc2nc(-c3cc(Cl)ccc3N)sc2c1 62720006 SQWDKKHZNXFACG-UHFFFAOYSA-N 288.803 4.761 0 40 CJAB O=C(/C=C/c1cccnc1)c1cccc(-c2ccccc2)c1 63874651 LDYXZNVJIGQROB-VAWYXSNFSA-N 285.346 4.645 0 40 CJAB CC(C)c1ccc(SCc2cn3ccsc3n2)cc1 64313969 ZBGDZHDLRSXGGZ-UHFFFAOYSA-N 288.441 4.812 0 40 CJAB Cc1ccc2nc(-c3ccc4ccccc4c3)oc2c1 73639204 DTZPSQFPEWIWRH-UHFFFAOYSA-N 259.308 4.956 0 40 CJAB CCOP(=O)(OCC)/C(F)=C/c1ccc(Cl)cc1 136833327 GHQNZCRNLJPTCM-FMIVXFBMSA-N 292.674 4.874 0 40 CJAB CC[C@H](Cl)C(=O)c1cc(Cl)cc(Cl)c1Cl 389415062 TYNSWCPXCMXQBX-ZETCQYMHSA-N 285.985 4.847 0 40 CJAB CC[C@@H](C(=O)c1cccc(OC(F)F)c1)c1ccccc1 575361291 WUZQUCMIMKXAEY-OAHLLOKOSA-N 290.309 4.665 0 40 CJAB Cc1ccc(C(=O)Nc2ccc(Cl)cc2C)c(C)c1 514660 MWYLLTTWENZMIR-UHFFFAOYSA-N 273.763 4.518 0 40 CJAB O=C1c2ccccc2[C@@H](c2ccccc2)[C@H]1c1ccccc1 1594426 MLRYZZTXFUOADF-WOJBJXKFSA-N 284.358 4.799 0 40 CJAB COc1ccc([C@H]2CC[C@@H](c3ccccc3)C2)cc1 3135486 FYZSROOAWMBLMR-SJORKVTESA-N 252.357 4.747 0 40 CJAB CCCCCC1OCC2(CO1)[C@@H](C)C=C(C)C[C@H]2C 4024449 FUISBEMCOIUUEM-NJINODPHSA-N 266.425 4.548 0 40 CJAB biogenic c1ccc(C2(c3ccccc3)C[C@H]2c2ccncc2)cc1 4115752 YGGDAHZURKLNHE-IBGZPJMESA-N 271.363 4.555 0 40 CJAB CCCC[C@H]1C[C@H]1C(=O)Nc1cccc2ccccc12 4361288 OZIHWJNQKZNHID-GOEBONIOSA-N 267.372 4.605 0 40 CJAB CCCCC/C(=C\c1ccccc1)C1O[C@@H](C)[C@H](C)O1 4692685 GQAJSPUUBYFYIT-HAYYONBKSA-N 274.404 4.800 0 40 CJAB Cc1cc(C)c(NC(=O)[C@H]2[C@H]3CCCCC=C[C@@H]32)c(C)c1 4891184 FUGMKBRRIMVJBR-YESZJQIVSA-N 283.415 4.543 0 40 CJAB Cc1cc2occ(CC(=O)Nc3ccccc3C)c2cc1C 6339371 QYBUFQXDOFLSFM-UHFFFAOYSA-N 293.366 4.539 0 40 CJAB CC[C@H](NC(=O)/C=C/c1ccccc1Cl)c1ccccc1 20458521 XLJQNOAAADZTCL-UJGDBWEASA-N 299.801 4.621 0 40 CJAB CC(C)c1ccc2oc(-c3ccc(N)c(Cl)c3)nc2c1 45954137 UVYAFGAJJJYUSE-UHFFFAOYSA-N 286.762 4.854 0 40 CJAB Cc1ccc2oc(Nc3nc4ccc(C)cc4s3)nc2c1 57352866 SZPSFBLTMGPSFD-UHFFFAOYSA-N 295.367 4.798 0 40 CJAB CCCCN1c2c(C)cc(C=O)cc2C(C)=CC1(C)C 223182215 OCFQJHHSSJWIFK-UHFFFAOYSA-N 271.404 4.610 0 40 CJAB CCOC(=O)c1ccc(C(=O)C[C@@H](C)CC(C)(C)C)s1 575361993 SSRKRTZEXVZCFC-LLVKDONJSA-N 296.432 4.570 0 40 CJAB CC(C)Cc1ccc(/C=C/C(=O)Nc2ccc(F)cc2)cc1 2570946 XGSQVZXYWYPIKM-KPKJPENVSA-N 297.373 4.676 0 40 CJAB Cc1sc(NC2CCCC2)nc1-c1ccc(F)c(F)c1 5937092 GUFXDQPQXRJQPO-UHFFFAOYSA-N 294.370 4.751 0 40 CJAB Cc1ccc2sc(/C=C/c3ccsc3)nc2c1 7716570 MJCVXTWGUUNLDS-HWKANZROSA-N 257.383 4.837 0 40 CJAB CC[C@H](C)c1ccccc1NC(=S)NC1CCCCC1 13793724 JGLGDAHATYTFHN-ZDUSSCGKSA-N 290.476 4.819 0 40 CJAB CC(C)c1cccc(Oc2ccc(Cl)cc2N)c1 14629393 UEXLPHWMOPEBCH-UHFFFAOYSA-N 261.752 4.838 0 40 CJAB Clc1ccc(NCCc2ccccc2)cc1Cl 19737731 YXOKAPHZZGBHFT-UHFFFAOYSA-N 266.171 4.648 0 40 CJAB Cc1cccc(NCCOc2cc(C)ccc2C(C)C)c1 19737967 TYINNIMXCDNOQS-UHFFFAOYSA-N 283.415 4.918 0 40 CJAB C[C@H](NCc1ccc([C@H]2C[C@@H]2C)o1)c1ccc(F)cc1F 35043213 VRLZUYGWPDDGJR-PGUXBMHVSA-N 291.341 4.532 0 40 CJAB Cc1cccc(C(=O)c2ccc(C(C)C)cc2)c1C 36819445 XATUZVZFTKHDNO-UHFFFAOYSA-N 252.357 4.658 0 40 CJAB Nc1ccc(-c2nc3c(ccc4ccccc43)o2)cc1Cl 45954159 JPQYQIRZEULNCK-UHFFFAOYSA-N 294.741 4.884 0 40 CJAB Cc1cc2nc(-c3ccc(Cl)cc3)oc2cc1C 62538055 HIIHHKYUQAEFIN-UHFFFAOYSA-N 257.720 4.765 0 40 CJAB Fc1cccc(-c2nc3c(Cl)ccc(Cl)c3[nH]2)c1 73634665 AAHOMRFYOUSCGZ-UHFFFAOYSA-N 281.117 4.676 0 40 CJAB Cc1[nH]c(-c2ccc([C@@H]3C[C@@H]3C)o2)nc1-c1ccccc1 95468338 RREURNDXTCTSLP-SMDDNHRTSA-N 278.355 4.769 0 40 CJAB CC(C)=C1[C@@H]2CC[C@@H]1c1c(F)c(F)c(F)c(F)c12 100939375 MBNUUWWMGXQCCK-BQBZGAKWSA-N 256.242 4.554 0 40 CJAB CCCCCC[C@@H]1C[C@@H]1C(=O)Nc1ccc(C)cc1C 3155839 KNKUAMYLUYFBHJ-CVEARBPZSA-N 273.420 4.848 0 40 CJAB Cc1ccc(S[C@@H](C)C(=O)c2c[nH]c3ccccc23)cc1 12766939 KBVPNTYQVIKKQE-ZDUSSCGKSA-N 295.407 4.840 0 40 CJAB Clc1ccc2c(Cl)c(Cl)c(Cl)nc2c1 34555412 ACLORBCJQQBXQZ-UHFFFAOYSA-N 266.942 4.848 0 40 CJAB CCCN1CCC[C@H]1c1cccnc1Sc1ccccc1 72217663 FMNYSNTZDAQWSH-KRWDZBQOSA-N 298.455 4.780 0 40 CJAB CCC(CC)c1cc[n+](Cc2cc(C)cc(C)c2)cc1 73713708 KMVAJHHTDAGVPE-UHFFFAOYSA-N 268.424 4.543 0 40 CJAB CC[C@H](N[C@H](C)c1ccc(Cl)s1)c1ccncc1 95968431 XFXVLBCNKBTISY-PWSUYJOCSA-N 280.824 4.598 0 40 CJAB C[C@]12CCC[C@@H]1[C@@H]1CCc3cc(O)ccc3[C@H]1CC2 104890663 HJKVPZJVBHWFCQ-BRSBDYLESA-N 256.389 4.638 0 40 CJAB in-vitro CC/C=C\C/C=C/C=C\[C@H](O)CCCCCCCC(=O)O 111459689 RIGGEAZDTKMXSI-XHWZPFMDSA-N 294.435 4.631 0 40 CJAB CCCC(CCC)C(=O)c1cc(C)c(OC)c(C)c1 213603970 WHYSTDZXYKABGV-UHFFFAOYSA-N 262.393 4.711 0 40 CJAB O=C(CCC1CCCC1)c1ccc(Cl)c(F)c1 304197394 XQSJBTFKONAXKV-UHFFFAOYSA-N 254.732 4.632 0 40 CJAB Nc1ccc(CSc2ccc(Cl)cc2)c(Cl)c1 1575384 JXPALVGCNKMATI-UHFFFAOYSA-N 284.211 4.868 0 40 CJAB CC(=O)C(C)(c1ccc(Cl)cc1)c1ccc(Cl)cc1 1656005 NLOLAQGSPXHMPE-UHFFFAOYSA-N 293.193 4.888 0 40 CJAB Cc1ccc(CCC(=O)c2cccc(C)c2C)cc1C 2517648 YAHISIFZAOUZIO-UHFFFAOYSA-N 266.384 4.736 0 40 CJAB CCCC[C@@H](CC)C(=O)Nc1cc(Cl)ccc1C 2750600 XZJCPHVGZNZSFX-GFCCVEGCSA-N 267.800 4.803 0 40 CJAB CCCCc1cc(=O)oc2cc(C)c3c(C)c(C)oc3c12 4043547 AIYLXKCIKWKEDV-UHFFFAOYSA-N 284.355 4.807 0 40 CJAB biogenic Cc1cccc(C(=O)Nc2ccc(C(C)(C)C)cc2)c1 6214622 LRJVZVBIBORNHM-UHFFFAOYSA-N 267.372 4.545 0 40 CJAB Cc1cc2nc(/C=C/c3c(C)noc3C)sc2cc1C 6648043 IMQWHBWYPPUTRZ-AATRIKPKSA-N 284.384 4.688 0 40 CJAB Cc1ccc(NC(=S)Nc2ccc(C)c(F)c2)cc1C 6966652 YLMBCTJXRKEFAN-UHFFFAOYSA-N 288.391 4.560 0 40 CJAB Cc1cc(C)cc(NC(=S)Nc2ccc(C)c(F)c2)c1 6966836 JGVPMXSROYXBRB-UHFFFAOYSA-N 288.391 4.560 0 40 CJAB C[C@@H](Sc1nc2ccccc2n1C)c1ccc(F)cc1 8807648 DPJJWPHNHNVHHD-LLVKDONJSA-N 286.375 4.566 0 40 CJAB Clc1cccc(COc2ccccc2Br)c1 21501848 YIWZQZGBIWCLSU-UHFFFAOYSA-N 297.579 4.682 0 40 CJAB Cc1ccc(NC(=O)Nc2cc(Cl)cc(Cl)c2)cc1 111852 SDZVPYPBHFQHDX-UHFFFAOYSA-N 295.169 4.946 0 40 CJAB Cc1cc2sc3nc(-c4ccc(F)cc4)cn3c2cc1C 938956 JYBHYJMDZFRSCB-UHFFFAOYSA-N 296.370 4.972 0 40 CJAB Cc1cc(C)c(C(=O)Sc2ccccc2)c(C)c1 1662632 CONXDVVCZMNSPL-UHFFFAOYSA-N 256.370 4.544 0 40 CJAB Cc1ccc(CC(=O)c2c[nH]c3ccccc23)c(Cl)c1C 1686466 YAAGEZUEIFKSBC-UHFFFAOYSA-N 297.785 4.864 0 40 CJAB CC[C@H](C)c1ccc(NC(=S)NC2CCCCC2)cc1 7518364 OLRGBLBMLFVVHP-ZDUSSCGKSA-N 290.476 4.819 0 40 CJAB CC(C)(C)[C@@H]1CCc2c(sc3[nH]cnc(=S)c23)C1 13483205 PAXYINATQDOYHH-MRVPVSSYSA-N 278.446 4.505 0 40 CJAB Cc1ccc(C(=O)N[C@@H](C)c2ccc3ccccc3c2)s1 17962650 UPOIASSKWQYZGO-ZDUSSCGKSA-N 295.407 4.701 0 40 CJAB Cc1ccc(NC[C@@H](C)Oc2ccccc2Cl)c(C)c1 19737631 PQRGEUYNDFGASP-CQSZACIVSA-N 289.806 4.836 0 40 CJAB CC(C)N1c2cc(Cl)c(C=O)cc2[C@@H](C)CC1(C)C 223774250 GURZMBNGXWIMLC-NSHDSACASA-N 279.811 4.653 0 40 CJAB Cc1ccccc1-c1nc2cc(-n3cccc3)ccc2o1 226246384 NDIAAFSHYZAPMA-UHFFFAOYSA-N 274.323 4.594 0 40 CJAB CC(C)c1ccc(C(=O)OCCCc2ccccc2)cc1 1570945 XAFQOEWMVNUTQR-UHFFFAOYSA-N 282.383 4.600 0 40 CJAB c1ccc(CN2C3c4ccccc4C2c2ccccc23)cc1 1702020 QMUGLNUTNGWQHB-UHFFFAOYSA-N 283.374 4.695 0 40 CJAB Cc1cc(C(C)(C)C)c(OCCN(C)C)c(C(C)(C)C)c1 1734056 BWTPMTPJPTUGNA-UHFFFAOYSA-N 291.479 4.530 0 40 CJAB CCC[C@@H]1O[C@@H](c2ccc(Cl)cc2)OC[C@H]1CC 4410872 GLRCLHQXANUGSJ-UGFHNGPFSA-N 268.784 4.580 0 40 CJAB CSc1nc(-c2ccccc2)nc2sc3c(c12)CCC3 4898953 CSVJRGFFIJCFGP-UHFFFAOYSA-N 298.436 4.569 0 40 CJAB Cc1cc(Cl)cc(C)c1NC(=O)Nc1ccccc1F 6796630 WBOOAACLVUJDIE-UHFFFAOYSA-N 292.741 4.740 0 40 CJAB CC[C@@H](O)CCCCCCCCCCCCC(=O)O 14454655 KBDZCYDPGRYCRM-OAHLLOKOSA-N 272.429 4.523 0 40 CJAB in-vitro CC[C@@H](NC(=O)Nc1ccccc1)c1ccc(C)cc1C 20536299 FZVQMASPVKWDIT-QGZVFWFLSA-N 282.387 4.576 0 40 CJAB CC[C@H](C)c1ccc(NC(=O)CNc2cccc(C)c2)cc1 32679588 WEWODQAHDKUBIZ-HNNXBMFYSA-N 296.414 4.559 0 40 CJAB CCc1cc(Oc2ccc(F)cc2C=O)ccc1Cl 37235107 SLCOKCNBAGCSDB-UHFFFAOYSA-N 278.710 4.646 0 40 CJAB C[C@H](CNc1ccccc1)Oc1ccc(C(F)(F)F)cc1 53562387 HSDZMUUUIPVKDQ-GFCCVEGCSA-N 295.304 4.585 0 40 CJAB Cc1ccc(-c2nc3cc(Cl)cnc3o2)cc1Cl 78406993 YVDMGXMEECOEEU-UHFFFAOYSA-N 279.126 4.505 0 40 CJAB Cc1nc(S[C@H](C)c2ncc(C(C)(C)C)o2)sc1C 95963249 VFHMPOLDXXAWNH-SNVBAGLBSA-N 296.461 4.899 0 40 CJAB CC[C@H](C(=O)c1cc(F)ccc1C)c1ccccc1 165305895 ULMATPLIGUGEGN-HNNXBMFYSA-N 256.320 4.511 0 40 CJAB COc1cccc(-c2nc3cc(Cl)cc(Cl)c3[nH]2)c1 216916913 BGAKFVGSLPNKAW-UHFFFAOYSA-N 293.153 4.545 0 40 CJAB O=C(CCCCCl)c1cccc(Cl)c1Cl 382351564 ATVRPGCPEIZXRW-UHFFFAOYSA-N 265.567 4.585 0 40 CJAB Cc1ccc(C(=O)Oc2cc(C)ccc2C(C)C)cc1 362151 CCDYBYFSVMDKQZ-UHFFFAOYSA-N 268.356 4.646 0 40 CJAB Cc1cc2c(cc1C)CN(c1ccccc1C(F)(F)F)C2 559670 ZGJGFSZJONKDLC-UHFFFAOYSA-N 291.316 4.842 0 40 CJAB Cc1ccc(F)cc1NC(=O)C1CCC(C(C)(C)C)CC1 2656825 BBGVQQUZTCNTPQ-UHFFFAOYSA-N 291.410 4.925 0 40 CJAB Clc1ccc(CSc2cnc3ccccc3n2)cc1 3016381 JVIQCSSJYPDJDJ-UHFFFAOYSA-N 286.787 4.576 0 40 CJAB c1ccc(-c2ccc(-c3n[nH]nc3-c3ccccc3)cc2)cc1 5532241 YOXZCTYPADZHJH-UHFFFAOYSA-N 297.361 4.806 0 40 CJAB CCOc1cc(/C=C/c2nc3ccccc3s2)ccc1O 7745996 UMXGVHAEIJVENV-CSKARUKUSA-N 297.379 4.571 0 40 CJAB Nc1ccc(Oc2ccccc2Cl)c(C(F)(F)F)c1 8702507 LUMXIIXLZHTDJI-UHFFFAOYSA-N 287.668 4.733 0 40 CJAB CC(C)c1ccc(S[C@@H](C(=O)O)c2ccccc2)cc1 11956010 WXOIHKXGGSBFKT-MRXNPFEDSA-N 286.396 4.728 0 40 CJAB FC(F)(F)C(F)(F)CCCSCc1ccccc1 98210506 JRJMPWNQCMBRAP-UHFFFAOYSA-N 284.293 4.898 0 40 CJAB CC1(C)[C@@]2(c3ccccc3)[C@H]3C=C[C@@H]3[C@@]12c1ccccc1 100970646 CHKJVZRGMOCLPQ-JYAXBFRTSA-N 272.391 4.718 0 40 CJAB Cc1c(C(=O)CC(C)C)cccc1-c1ccccc1 575243135 SMCJZMTWLHZUSN-UHFFFAOYSA-N 252.357 4.891 0 40 CJAB CC[C@H](C)c1ccccc1NC(=O)c1cccs1 569710 JGNKXUSHXJVUDI-NSHDSACASA-N 259.374 4.514 0 40 CJAB c1ccc(C[C@@]23CCCCC2=Nc2ccccc23)cc1 1016265 IVAFBKIPTMVYLN-LJQANCHMSA-N 261.368 4.827 0 40 CJAB Cc1nc(Sc2ccccc2)c2c3c(sc2n1)CCC3 1094779 ZUIZQSNETKMMHV-UHFFFAOYSA-N 298.436 4.640 0 40 CJAB Cc1ccoc1C(=O)Nc1ccc(-c2ccccc2)cc1 12980879 KIKWRLZCMNBIKG-UHFFFAOYSA-N 277.323 4.507 0 40 CJAB CC(=O)c1ccc(Sc2ccc(Cl)cc2)c(F)c1 19979445 FIYZIJJQBWDEET-UHFFFAOYSA-N 280.751 4.833 0 40 CJAB CSc1ccccc1C(=O)c1ccc(C(C)(C)C)cc1 43210228 YSWFYDIHSIYPAL-UHFFFAOYSA-N 284.424 4.937 0 40 CJAB Cc1ccc2[nH]c(-c3ccc(Cl)c(C)c3)nc2c1 127276718 TYHNUEISAVQJSF-UHFFFAOYSA-N 256.736 4.500 0 40 CJAB CC[C@@H](NCC(C)C)c1ccc(OCc2ccccc2)cc1 222637480 VTGUOVHTDDQABF-HXUWFJFHSA-N 297.442 4.962 0 40 CJAB CCCCCCOCc1cc(F)ccc1Br 309228745 VNIPQYNCVYYOQI-UHFFFAOYSA-N 289.188 4.685 0 40 CJAB C[C@H]1CC(C)(C)N(C(=O)Cc2ccccc2)c2ccccc21 408733004 CPTDDCLPIKEJBT-HNNXBMFYSA-N 293.410 4.548 0 40 CJAB CCC[C@H](C)C(=O)c1cccc(C(F)(F)F)c1C 575360366 GVKHCTROJHETQQ-VIFPVBQESA-N 258.283 4.633 0 40 CJAB Cc1ccccc1CSc1nc2cc(Cl)ccc2[nH]1 561389 KAMBSLABAFVWAX-UHFFFAOYSA-N 288.803 4.817 0 40 CJAB CC1(C)CCC2=C1CC[C@@H]1[C@H]3CCC(=O)C=C3CC[C@@H]21 1631305 QQKCHKZSXKFDDR-ARFHVFGLSA-N 270.416 4.829 0 40 CJAB Cc1ccc(C(=O)Nc2ccccc2-c2ccccc2)o1 2626578 VYHGWPYUOZUABM-UHFFFAOYSA-N 277.323 4.507 0 40 CJAB CCCCC(=O)Nc1nc(-c2ccc(C)cc2C)cs1 4150435 ZAWJNRABEXSOTQ-UHFFFAOYSA-N 288.416 4.556 0 40 CJAB CCOc1ccc2nc(C)cc(Nc3cccc(C)c3)c2c1 5585050 KFXCLEWYNQHMHV-UHFFFAOYSA-N 292.382 4.994 0 40 CJAB CC1=CC(C)(C)Nc2cc(C(F)(F)F)c(Cl)cc21 199798965 YFKMKNVPAWBWBM-UHFFFAOYSA-N 275.701 4.966 0 40 CJAB CCC[C@@H](C)c1ccc2oc(-c3cccc(N)c3)nc2c1 570196 QEEQHQNMJZMATL-GFCCVEGCSA-N 280.371 4.981 0 40 CJAB C=C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12 1405991 ZWNKKQLBMVSJLL-UHFFFAOYSA-N 258.324 4.711 0 40 CJAB c1ccc(C2=Nc3ccccc3-c3ccccc3N2)cc1 1728943 HXCURJZCABYUEY-UHFFFAOYSA-N 270.335 4.857 0 40 CJAB CC(=O)O[C@H](C)[C@@]1(C)CC[C@@H]2CCCC(C)(C)[C@@H]2C1 4538031 JXUFWFKHIKXYRV-JWDQPFGJSA-N 266.425 4.571 0 40 CJAB Cc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1Cl 5795294 DMXYHXMDEIRLJH-UHFFFAOYSA-N 280.154 4.554 0 40 CJAB O=C(CC1CCCC1)Nc1cc(Cl)cc(Cl)c1 8723320 GTEDXYCETFOFEM-UHFFFAOYSA-N 272.175 4.512 0 40 CJAB Fc1ccccc1CSc1cc(-c2ccccc2)ncn1 12016905 FWGSGMMRIUEEDG-UHFFFAOYSA-N 296.370 4.575 0 40 CJAB Cc1ccc(C)c(NC(=O)NC2CCCCCCC2)c1 15934310 GVXIQIPQTFBLRZ-UHFFFAOYSA-N 274.408 4.538 0 40 CJAB Cc1ccc(C(=O)c2cc3cc(Cl)ccc3o2)cc1C 20362830 FUQFLMSOPNWTNP-UHFFFAOYSA-N 284.742 4.934 0 40 CJAB CCCC1(C(=O)O)CCC(C2CCCCC2)CC1 39953673 CRKWSJSVCKXPDD-UHFFFAOYSA-N 252.398 4.628 0 40 CJAB Cc1ccc(O[C@H](C)c2nc3c(C)cc(C)cc3[nH]2)cc1 82087028 WSMQAACXFNTDIZ-CQSZACIVSA-N 280.371 4.628 0 40 CJAB CC[C@H](C)C(=O)c1ccc(C(F)(F)F)cc1Cl 575361578 SXOLZUMZWAPDGB-ZETCQYMHSA-N 264.674 4.588 0 40 CJAB Cc1cccc2nc(-c3ccc(F)cc3)c(NC(C)(C)C)n12 320164 BXYSDGLMPYYJLD-UHFFFAOYSA-N 297.377 4.659 0 40 CJAB Clc1cc(Cl)cc(NCc2cccs2)c1 498507 FWBJNOYDTKPJRG-UHFFFAOYSA-N 258.173 4.667 0 40 CJAB Clc1ccc(OCc2cnc(Cl)s2)c(Cl)c1 1398371 OXMMZPZSMPPWJV-UHFFFAOYSA-N 294.590 4.682 0 40 CJAB CC(C)c1nc2ccccc2n1[C@@H](C)c1ccccc1 1473055 NIYVKKDNIHTOBC-AWEZNQCLSA-N 264.372 4.769 0 40 CJAB O=C(CCc1cc(F)c(F)c(F)c1)c1ccc(Cl)cc1 2517852 RPTBVMCCKPNBJW-UHFFFAOYSA-N 298.691 4.573 0 40 CJAB CC(c1ccccc1)(c1ccccc1)c1ccc(O)cc1 4726524 QSMWZLKJBVJATE-UHFFFAOYSA-N 274.363 4.747 0 40 CJAB CC[C@@H](Oc1ccccc1)c1nc2ccccc2n1CC 6753147 WHCFJPAFSGZULY-QGZVFWFLSA-N 280.371 4.586 0 40 CJAB CC(C)Oc1ccc(CNc2ccc(F)c(Cl)c2)cc1 32157194 UHHPBBPBKIGINC-UHFFFAOYSA-N 293.769 4.878 0 40 CJAB CCSc1ccccc1C(=O)NC1CCCCCCC1 59290170 LYIFWRFJMHNZHW-UHFFFAOYSA-N 291.460 4.641 0 40 CJAB FC(F)(Cl)Oc1ccc(C(F)(F)F)cc1Cl 95215637 YCLYCFHEASXBQK-UHFFFAOYSA-N 281.007 4.527 0 40 CJAB C/C(=C\c1ccccc1)CNc1cccc2cc[nH]c12 548509902 RRODFUSSOOVOIC-WYMLVPIESA-N 262.356 4.683 0 40 CJAB CC[C@@H](C)C(=O)c1cccc(-c2ccccc2)c1C 575358374 IHGIICATFBPGJU-CYBMUJFWSA-N 252.357 4.891 0 40 CJAB CCCCC1(CC)COC([C@@H](C)c2ccccc2)OC1 1685852 ZZWYAHCDZYBNSK-ZLPCBKJTSA-N 276.420 4.750 0 40 CJAB Cc1ccccc1CCC(=O)c1ccc(Cl)c(F)c1 2516386 QVNMGYBTKMXFRM-UHFFFAOYSA-N 276.738 4.603 0 40 CJAB Cc1cccc(CCC(=O)c2ccc(F)cc2Cl)c1C 2517455 UXFMAMDFNXHCTH-UHFFFAOYSA-N 290.765 4.911 0 40 CJAB Cc1ccc(NC(=O)c2cc(C)ccc2C)c(Cl)c1 3429743 CYVBEQONUDSUSK-UHFFFAOYSA-N 273.763 4.518 0 40 CJAB Cc1nc2c(c3c1sc1ccccc13)[C@H](O)CC(C)(C)C2 5336659 IVMDNLJLWPZFQG-CYBMUJFWSA-N 297.423 4.764 0 40 CJAB C[C@@H](O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 16970529 LLUZAYZRXRQYBD-LLVKDONJSA-N 283.758 4.609 0 40 CJAB C[C@H](NCc1cccc(F)c1)c1ccc2ccccc2c1 20305557 HQSQSWMNDFSVKL-AWEZNQCLSA-N 279.358 4.830 0 40 CJAB O=C(CCc1ccccc1)c1cccc(F)c1C(F)(F)F 575360154 GBXAOMVTDCDIIN-UHFFFAOYSA-N 296.263 4.660 0 40 CJAB CC1=NN2[C@H](c3ccc(Cl)cc3)Oc3ccccc3[C@H]2C1 82781 RQFIFFXWOYKRCC-WBVHZDCISA-N 298.773 4.554 0 40 CJAB Clc1ncc(CSc2nc3ccccc3s2)s1 1398408 VYNKIEWYPXHMBB-UHFFFAOYSA-N 298.845 4.699 0 40 CJAB Cc1c(C)c(F)c(C)c(C(Cl)(Cl)Cl)c1C 1638521 NMMUDKCTADXWKK-UHFFFAOYSA-N 269.574 4.886 0 40 CJAB CCCC[C@H](CC)C[C@@H]1CCCC[C@H]1OC(C)=O 3159784 MLJPLDNJQXMBNO-HRCADAONSA-N 254.414 4.715 0 40 CJAB biogenic CC(C)c1ccc(NC(=O)c2cccc3cccnc23)cc1 8428807 MKMGJNBHVAPLRX-UHFFFAOYSA-N 290.366 4.611 0 40 CJAB CCCC[C@@H](CC)C(=O)c1ccccc1SC 575358661 MEHSCOSWZMKKEO-GFCCVEGCSA-N 250.407 4.808 0 40 CJAB CC(=O)c1ccc(OCC=C(C)C)c(OCC=C(C)C)c1 481625 VQVXHXBONUFVDN-UHFFFAOYSA-N 288.387 4.579 0 40 CJAB CC[C@@H](C(=O)N(Cc1ccccc1)C(C)C)c1ccccc1 1219262 WQJWXUMCFSSXGZ-LJQANCHMSA-N 295.426 4.617 0 40 CJAB Sc1cc(-c2nc3ccccc3s2)c2ccccc2n1 3394088 KBALDYMOEFKWSY-UHFFFAOYSA-N 294.404 4.800 0 40 CJAB CC(C)c1ccccc1NC(=O)Cc1ccc(Cl)cc1 3561236 KJWHKGCZCVVJRV-UHFFFAOYSA-N 287.790 4.645 0 40 CJAB CCc1cccc(CC)c1NC(=O)CSc1ccccc1 3604045 UBLISMAPTSDATM-UHFFFAOYSA-N 299.439 4.542 0 40 CJAB C[C@H]1CC[C@@H](C2=CS[C@@H]3CCCC[C@@H]3N2)[C@H](C)C1 5328178 NSKBDNFWTVESAJ-SQCNAZHOSA-N 265.466 4.548 0 40 CJAB Cc1ccc(NC(=S)SCc2ccco2)cc1Cl 6488196 FWOWEFDSLVJYGU-UHFFFAOYSA-N 297.832 4.872 0 40 CJAB Cc1c(Cl)cccc1NC(=S)N[C@@H]1CCCC[C@H]1C 7527242 ZYCRBWZIROOJBB-ZWNOBZJWSA-N 296.867 4.514 0 40 CJAB CC[C@H](CNc1cc(C)ccc1C)Oc1cccc(C)c1 19737785 JRLJALQDCGCMPH-QGZVFWFLSA-N 283.415 4.881 0 40 CJAB CCCCc1ccc(NC(=O)Cc2cc(C)ccc2C)cc1 20493762 CFCFHSAJWOYLMV-UHFFFAOYSA-N 295.426 4.827 0 40 CJAB CCCCCN(C(=O)c1cc(SC)ccc1C)C(C)C 58917508 OIZSBKLAOUVEEY-UHFFFAOYSA-N 293.476 4.758 0 40 CJAB O[C@H](c1ccc(C(F)(F)F)cc1)C1CCCCCC1 87946644 GRLSLLWVXBTISO-AWEZNQCLSA-N 272.310 4.709 0 40 CJAB Fc1cc(-c2cccc(Br)c2)ccc1Cl 95698356 ZGWUIZXXXWJVQK-UHFFFAOYSA-N 285.543 4.909 0 40 CJAB Cc1c(F)cccc1-c1cccc(Br)c1 95730485 GDDQTFWIEQEZBI-UHFFFAOYSA-N 265.125 4.564 0 40 CJAB O=C(c1ccc(Cl)c(F)c1)c1ccc(F)cc1Cl 95916258 DSFGHFBMEWRMJR-UHFFFAOYSA-N 287.092 4.503 0 40 CJAB Cc1[nH]c2ccccc2c1[C@H](c1cccs1)N1CCCC1 2487967 HZWJUXDWSPHPHD-SFHVURJKSA-N 296.439 4.723 0 40 CJAB O=C(CCc1cc(F)cc(Cl)c1)c1ccc(F)cc1F 2517775 LIFKNSSWQWTUNJ-UHFFFAOYSA-N 298.691 4.573 0 40 CJAB Brc1ccc(-c2nc3ccccc3s2)s1 3268357 XTBLWPNBTNYBTN-UHFFFAOYSA-N 296.214 4.787 0 40 CJAB Cc1cc(C)c(OCCCCCN2CCCC2)c(Cl)c1 3337117 KNVKRSFHLDFNSC-UHFFFAOYSA-N 295.854 4.602 0 40 CJAB Cc1ccc(NC(=O)c2ccc(C)c(C)c2)c(Cl)c1 3429745 SVAICECTKGXUIL-UHFFFAOYSA-N 273.763 4.518 0 40 CJAB C[C@@H]1CCCCN1C(=O)c1sc2ccccc2c1Cl 5721999 ULDDUWWDDMXASU-SNVBAGLBSA-N 293.819 4.569 0 40 CJAB Cc1cc(N)ccc1Oc1cccc(C(C)(C)C)c1 14630531 AQANVBNGVZRPTO-UHFFFAOYSA-N 255.361 4.667 0 40 CJAB CSc1ccc(Nc2nc3ccccc3s2)cc1 20358839 OZSFUDSREISTQL-UHFFFAOYSA-N 272.398 4.762 0 40 CJAB C[C@@H](NC(=O)[C@H]1CC=CCC1)c1ccc(Cl)cc1Cl 29494917 AELMCFMUXCOUMI-MNOVXSKESA-N 298.213 4.527 0 40 CJAB CC(C)=C[C@H]1[C@H](C(=O)Nc2c(C)cc(C)cc2C)C1(C)C 32843289 SQEGRNPHBQVUJX-JKSUJKDBSA-N 285.431 4.789 0 40 CJAB CCCCc1ccc(C(=O)c2cccc(C)c2C)cc1 37355086 ZEFFAUVLELKQKY-UHFFFAOYSA-N 266.384 4.877 0 40 CJAB FC(F)(F)c1cc(Cl)c2nccc(Cl)c2c1 40566622 KIFUFTJYLJCEEE-UHFFFAOYSA-N 266.049 4.560 0 40 CJAB Cl/C(=C/c1ccccc1)c1ccc2ccccc2n1 48520981 OBSMCASBZLHRTQ-NTCAYCPXSA-N 265.743 4.972 0 40 CJAB Cc1ccc(NC(=O)N2CCCC[C@@H]3CCCC[C@@H]32)cc1 95457588 KMHVSCYIUYAYMU-RDJZCZTQSA-N 286.419 4.572 0 40 CJAB Cc1ccc([C@@H](C)NC(=O)c2cc3ccccc3o2)cc1C 219949048 FFALVKXYCIABOE-CQSZACIVSA-N 293.366 4.541 0 40 CJAB CC(C)(C)c1cccc(C(=O)C(Cl)(Cl)Cl)c1 382676729 UUOIIJMIZAIMGQ-UHFFFAOYSA-N 279.594 4.537 0 40 CJAB CCN1C(=O)/C(=C\c2cccc3ccccc23)c2ccccc21 409115930 JVMSSQBKTRDBPG-RGEXLXHISA-N 299.373 4.747 0 40 CJAB Cc1cc(-c2nc3ccccc3s2)ccc1N1CCCC1 409195074 SVABCEPDGANBFK-UHFFFAOYSA-N 294.423 4.872 0 40 CJAB CC(=O)Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 69765 IBQZIQIQJOOVGC-UHFFFAOYSA-N 296.153 4.744 0 40 CJAB CC(=O)N1c2ccccc2Sc2c1ccc1ccccc21 1555308 DNMSLRGIMHCTLT-UHFFFAOYSA-N 291.375 4.989 0 40 CJAB CCCC[C@H](CC)C(=O)Nc1ccc(Br)cc1 2057787 JGZHYMFNFRYCKD-NSHDSACASA-N 298.224 4.604 0 40 CJAB CCCCCCc1ccc(-c2csc(N)n2)cc1 3276777 BWIALDNCHMZULS-UHFFFAOYSA-N 260.406 4.515 0 40 CJAB CCCCCC[C@@H](O)C/C=C\CCCCCCCCO 16893024 DKBBOWMEYUBDGN-ADYSOMBNSA-N 284.484 4.987 0 40 CJAB Fc1ccc(Nc2ccnc3cc(Cl)ccc23)c(F)c1 41055068 QMCYWDHBVHPPJK-UHFFFAOYSA-N 290.700 4.910 0 40 CJAB FC(F)(F)c1ccccc1-c1cc(Cl)nc(C2CC2)n1 44119543 XOZJYUKFNRCJFA-UHFFFAOYSA-N 298.695 4.693 0 40 CJAB in-vitro C[C@]12CC=CC[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(C)O 118926341 FRVHJVATKMIOPQ-LFGUEBOJSA-N 288.475 4.946 0 40 CJAB Cc1cc(N2CCCC2)ccc1-c1nc2ccccc2s1 409189905 KJAKIOXHRVCIOZ-UHFFFAOYSA-N 294.423 4.872 0 40 CJAB c1ccc(OCc2ccc(COc3ccccc3)cc2)cc1 1231958 DFWOWATXCYIHTD-UHFFFAOYSA-N 290.362 4.845 0 40 CJAB CCc1cc2c(c3c1C(=O)CC3)C(C)(C)CCC2(C)C 1868463 AMDBVGQULNEPKP-UHFFFAOYSA-N 270.416 4.727 0 40 CJAB CCCCc1ccc(-c2nc(Cc3ccccc3)no2)cc1 3012099 WBRYEHQNDFUOCF-UHFFFAOYSA-N 292.382 4.670 0 40 CJAB Cc1ccc(C(=O)Nc2ccc(SC(F)F)cc2)s1 3437148 LVXYUNSCWCGALH-UHFFFAOYSA-N 299.367 4.624 0 40 CJAB Cc1ccc(CNCc2ccc(Cl)cc2Cl)cc1 4688983 AZVSLFFLGBGEFS-UHFFFAOYSA-N 280.198 4.592 0 40 CJAB Cc1cccc(C(C)C)c1NC(=O)c1cc(F)ccc1F 22566683 MCERZRXFUFCFRL-UHFFFAOYSA-N 289.325 4.649 0 40 CJAB C/C=C/C(=O)c1sc2ccc(Cl)cc2c1C 381548368 LSEBKFOHZSJDGD-ONEGZZNKSA-N 250.750 4.622 0 40 CJAB CCc1ccc(CCC(=O)Nc2cccc(SC)c2)cc1 10362974 AMNUSVHKPNNTHG-UHFFFAOYSA-N 299.439 4.542 0 40 CJAB OC1=C2C=Nc3ccccc3N=C2C[C@H](c2ccccc2)C1 13523040 KOOCMVZQZPTUBI-AWEZNQCLSA-N 288.350 4.865 0 40 CJAB Fc1cccc(-c2nc(C(F)(F)F)ccc2Cl)c1 47203926 QNHZDBGSGMKZDN-UHFFFAOYSA-N 275.632 4.560 0 40 CJAB COc1ccc2cc(C(=O)C3CCCCC3)ccc2c1 49955619 QEKFRSJEMITANG-UHFFFAOYSA-N 268.356 4.611 0 40 CJAB Cc1cc(CS[C@@H](C)c2ccc(OC(F)F)cc2)no1 67993309 WJCUEXIWBZTHIG-JTQLQIEISA-N 299.342 4.579 0 40 CJAB ClC(c1ccccc1)(c1ccccc1)c1cccnc1 85367401 ZZZRNCOCGNTJBG-UHFFFAOYSA-N 279.770 4.612 0 40 CJAB Fc1ccc(C(F)(F)F)cc1OC(Cl)(Cl)Cl 95215602 DIGBDELOATWQEK-UHFFFAOYSA-N 297.462 4.551 0 40 CJAB Cc1ccccc1[C@@H](NC(=S)Nc1ccccc1)C(C)C 225759537 ISJCPWIWTAXTJI-KRWDZBQOSA-N 298.455 4.679 0 40 CJAB CCc1cccc(NC(=O)c2cc3cc(Cl)ccc3o2)c1 408611253 SOVOPVCWZDUVCF-UHFFFAOYSA-N 299.757 4.901 0 40 CJAB Clc1ccc(CSc2nc3ccccc3o2)cc1 95905 DVAZSOCVQKNKQF-UHFFFAOYSA-N 275.760 4.774 0 40 CJAB Fc1cccc(CSc2c[nH]c3ccccc23)c1 425891 PXJFZHCHUFCQOZ-UHFFFAOYSA-N 257.333 4.599 0 40 CJAB CC[C@H](C)c1ccccc1NC(=O)COc1ccccc1C 568967 LRDHZSUZHGWGAC-AWEZNQCLSA-N 297.398 4.526 0 40 CJAB CC[C@]1(C)CC[C@H](C)c2c1cc(C)c1c2CCC1=O 1868458 ZEPLFALLLPKSCL-BBATYDOGSA-N 256.389 4.689 0 40 CJAB CCc1cccc(CC)c1NC(=O)/C=C/c1ccc(C)cc1 1937361 DSACHDMPNDLQMQ-BUHFOSPRSA-N 293.410 4.772 0 40 CJAB CCCC[C@@H](CC)CNC(=O)/C=C/c1ccccc1Cl 3069608 AJVKUTZDHSKXNU-GCZGRYASSA-N 293.838 4.686 0 40 CJAB Clc1ccc2oc(/C=C/c3ccsc3)nc2c1 5155610 VNLREBPLYLXAFE-DAFODLJHSA-N 261.733 4.713 0 40 CJAB Cc1cc(-c2cccc(Cl)c2)nc2ccccc12 7847460 LDBPUKXQAZYOOE-UHFFFAOYSA-N 253.732 4.864 0 40 CJAB CC(C)COc1cccc(CN[C@H](C)c2ccccc2)c1 19737869 DSOPMSXNCUKBAA-MRXNPFEDSA-N 283.415 4.572 0 40 CJAB Cc1ccc(C)c(NCc2ccc(Br)cc2)c1 19964565 XXBYTWBSKLWECR-UHFFFAOYSA-N 290.204 4.678 0 40 CJAB C[C@H](NC(=O)[C@H]1CC=CCC1)c1ccc(Cl)cc1Cl 29494919 AELMCFMUXCOUMI-QWRGUYRKSA-N 298.213 4.527 0 40 CJAB CC(=O)c1ccc(-n2c3ccccc3c3ccccc32)cc1 34045172 MROKJEYKOKZQEK-UHFFFAOYSA-N 285.346 4.986 0 40 CJAB CC(C)=CC(=O)Nc1ccccc1SC1CCCC1 36763764 POLBGYVBGVWOET-UHFFFAOYSA-N 275.417 4.626 0 40 CJAB Cc1ccc(NC(=O)N2CCCC[C@@H]3CCCC[C@H]32)cc1 95457590 KMHVSCYIUYAYMU-DOTOQJQBSA-N 286.419 4.572 0 40 CJAB Fc1ccc(SCc2ccc(F)c(Cl)c2)cc1 95733205 HGXOHIJCCKMEFK-UHFFFAOYSA-N 270.731 4.911 0 40 CJAB Clc1ccc([C@@H]2COc3ccc(Cl)cc3N2)cc1 96531175 MQPPDIKQOLTJOZ-ZDUSSCGKSA-N 280.154 4.539 0 40 CJAB Cc1c(F)cccc1C(=O)C[C@@H](C)CC(C)(C)C 575357667 RRSPPDHAZDZBDU-LLVKDONJSA-N 250.357 4.779 0 40 CJAB Cc1[nH]c2ccccc2c1[C@@H](c1cccs1)N1CCCC1 2487965 HZWJUXDWSPHPHD-GOSISDBHSA-N 296.439 4.723 0 40 CJAB CSc1ccccc1CCC(=O)c1cc(C)cc(C)c1 2516618 IZQOLXRZPXFIBK-UHFFFAOYSA-N 284.424 4.841 0 40 CJAB c1ccc([C@H]2Nc3ccccc3[C@H]2c2ccccc2)cc1 3852517 RDJYFYCVYVTEKD-WOJBJXKFSA-N 271.363 4.985 0 40 CJAB biogenic CCSc1ccccc1C(=O)Nc1cccc(C)c1C 4725029 ZCUULIYMBQUDQV-UHFFFAOYSA-N 285.412 4.668 0 40 CJAB Cc1cc(C)c(NC(=O)c2ccc(F)cc2Cl)c(C)c1 9316483 YBXWBNXUHIPBSV-UHFFFAOYSA-N 291.753 4.657 0 40 CJAB Cc1ccc2c(C)c(C(=O)Nc3ccccc3F)oc2c1C 27995073 NRSKRMXJVTWRFN-UHFFFAOYSA-N 297.329 4.749 0 40 CJAB CC(C)Cn1c(C2CCCCC2)nc2ccccc21 39907740 PQJKODBNHPEUFT-UHFFFAOYSA-N 256.393 4.740 0 40 CJAB Cc1c(Cl)cccc1NC(=O)c1cc2cccc(C)c2o1 41306782 MPPASMWMHQSKKQ-UHFFFAOYSA-N 299.757 4.955 0 40 CJAB Cc1cccc(C(C)C)c1NC(=O)NC1CCC(C)CC1 48303553 OUIMMRLFSSSBFD-UHFFFAOYSA-N 288.435 4.819 0 40 CJAB Cc1cc(NC(=O)Nc2cc(F)ccc2F)ccc1Cl 51354452 OFJNRHPGZNHMJI-UHFFFAOYSA-N 296.704 4.571 0 40 CJAB CC[C@@H](N[C@@H](C)c1cc(C)sc1C)c1ccncc1 95423131 KSNCHDGPNYVCMJ-BLLLJJGKSA-N 274.433 4.562 0 40 CJAB Cc1ccc(N(C(=O)OC(C)(C)C)c2cc(C)ccn2)cc1 228957035 DLKATGIZANFVLO-UHFFFAOYSA-N 298.386 4.772 0 40 CJAB Fc1ccccc1Oc1c(F)cc(C(F)(F)F)cc1F 1504250538 ZYWRABIBKODMNT-UHFFFAOYSA-N 292.178 4.915 0 40 CJAB Cc1ccc2c(C)c(-c3ccc(Cl)cc3)c(=O)oc2c1 57894 BEXWVDUZDJNLEQ-UHFFFAOYSA-N 284.742 4.730 0 40 CJAB biogenic,in-vitro CCCCCC(=O)OCC[C@H]1C[C@H](C)CC(C)(C)C1 1696941 KKWZUCKUMLYLQP-GJZGRUSLSA-N 268.441 4.962 0 40 CJAB COc1ccc(-c2cc(-c3ccc(Cl)cc3)on2)cc1 1870230 UNUIPRJEZZQZLF-UHFFFAOYSA-N 285.730 4.671 0 40 CJAB O=c1cc(-c2cc3ccccc3o2)c2cc(Cl)ccc2o1 2129215 NIIRJDKGZXNHKH-UHFFFAOYSA-N 296.709 4.860 0 40 CJAB biogenic Cc1ccc(C)c(CCC(=O)c2ccccc2Cl)c1 2517553 KINNHMKJIXFMNK-UHFFFAOYSA-N 272.775 4.772 0 40 CJAB O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1ccccc1 3480975 UWZWIOSTPXTKRG-VQHVLOKHSA-N 292.165 4.645 0 40 CJAB CCCCc1ccc(NC(=S)Nc2cccc(C)n2)cc1 6629421 QJRWUSKWUSFGLI-UHFFFAOYSA-N 299.443 4.542 0 40 CJAB Cc1ccc(NC(=O)c2sc3ccccc3c2C)cc1 7402069 CAPIPKHSDAJCHA-UHFFFAOYSA-N 281.380 4.770 0 40 CJAB CC[C@H](C)c1ccc(Cn2cnc3ccccc32)cc1 7542349 GPWYBHHVBSXYIE-AWEZNQCLSA-N 264.372 4.598 0 40 CJAB C[C@H](Sc1nnc(C2CCCCC2)o1)c1ccccc1 32945443 KUHJUDSJAHMHBS-LBPRGKRZSA-N 288.416 4.971 0 40 CJAB CCOC(OCC)c1ccc(Oc2ccccc2)cc1 43503286 POMHVRKKLXAEOT-UHFFFAOYSA-N 272.344 4.551 0 40 CJAB Cc1cccc(C(=O)c2cc(Cl)cc(Cl)c2)c1C 95916658 RXFJKUPDVAVMIB-UHFFFAOYSA-N 279.166 4.841 0 40 CJAB Cc1ccc2c(c1)c1c(n2C(=O)C(C)(C)C)CCCC1 227158180 VZQVGIDIAWDBJC-UHFFFAOYSA-N 269.388 4.515 0 40 CJAB CC[C@@H](C)C(=O)c1ccc(SC(F)(F)F)cc1 575361057 PSKSMYQUHDBKSN-MRVPVSSYSA-N 262.296 4.527 0 40 CJAB CC(=O)C[C@@H](Sc1ccc(C)cc1)c1ccccc1 258791 OQSNCRRXXGWNQS-QGZVFWFLSA-N 270.397 4.808 0 40 CJAB Fc1ccc(CSc2ccc(-c3ccccc3)nn2)cc1 4355333 YQEOTXZRLRAQBB-UHFFFAOYSA-N 296.370 4.575 0 40 CJAB O=C(O)c1cc(C2CC2)ccc1-c1ccc(C2CC2)cc1 4480443 WOKTWYSZMVMRFZ-UHFFFAOYSA-N 278.351 4.807 0 40 CJAB C/C=C(C(=C/C)\c1ccc(O)cc1)/c1ccc(O)cc1 4742540 NFDFQCUYFHCNBW-XBMAZEBWSA-N 266.340 4.605 0 40 CJAB world CCCC[C@H](CC)C(=O)Nc1ccc(F)c(Cl)c1 5467499 IIRJOABUBJFGOL-JTQLQIEISA-N 271.763 4.634 0 40 CJAB Cc1ccc2nc(NC(=O)CC3CCCCC3)sc2c1 6787548 IBFRGVNEZAWYML-UHFFFAOYSA-N 288.416 4.514 0 40 CJAB Cc1c(Cl)cccc1NC(=O)[C@H]1CCCc2ccccc21 13019678 FLASTBLCTWCSAG-HNNXBMFYSA-N 299.801 4.707 0 40 CJAB Clc1ccc(CNC2CCCCCC2)c(Cl)c1 16384953 HWPHXMOSUCMUSU-UHFFFAOYSA-N 272.219 4.806 0 40 CJAB CCCCN(C(=O)Nc1ccc(C)cc1)c1ccccc1 16638783 VQJSKRZJKSHRJX-UHFFFAOYSA-N 282.387 4.834 0 40 CJAB C[C@H](NCc1ccc([C@@H]2C[C@H]2C)o1)c1ccc(F)cc1F 35043216 VRLZUYGWPDDGJR-JRPNMDOOSA-N 291.341 4.532 0 40 CJAB CCn1c([C@@H](C)Oc2cccc(C)c2)nc2ccccc21 39899968 FKNYEWNIBYJWNQ-CQSZACIVSA-N 280.371 4.505 0 40 CJAB CC(C)c1ccc(CNCc2ccc([C@H]3C[C@@H]3C)o2)cc1 44346457 VGIJMAOXKCAXAB-KSSFIOAISA-N 283.415 4.816 0 40 CJAB CCSc1ccccc1NC(=O)c1cc2ccccc2o1 55703698 GXIBFZSADHSSER-UHFFFAOYSA-N 297.379 4.797 0 40 CJAB CCCCN1CCC[C@@H]1c1ccc(Nc2ccccc2)nc1 72214083 ZZRYYMONXSKSAG-GOSISDBHSA-N 295.430 4.762 0 40 CJAB CCC/C(=C/n1c2ccccc2c2ccccc21)C(=O)O 114442185 MAPRZPQVSLQXSY-SEYXRHQNSA-N 279.339 4.520 0 40 CJAB CC[C@@H](C(=O)c1cc(C)cc(F)c1)c1ccccc1 169039848 XKIROAIHNKOJME-MRXNPFEDSA-N 256.320 4.511 0 40 CJAB FC(F)(F)c1cc2c(Br)cccc2s1 218725967 HFZXZTYVXNZITI-UHFFFAOYSA-N 281.096 4.683 0 40 CJAB O=C(CCC1CCCC1)c1cc(F)cc(C(F)(F)F)c1 575361353 YSRHYLXBAQMJDV-UHFFFAOYSA-N 288.284 4.998 0 40 CJAB CC1(C)c2ccccc2Nc2c(Br)cccc21 1857794214 AJRYOJVEASEYFD-UHFFFAOYSA-N 288.188 4.832 0 40 CJAB CC(=O)[C@H]1C[C@H](c2ccccc2)CC[C@@H]1c1ccccc1 4533128 RHQURUARCRTSFM-VAMGGRTRSA-N 278.395 4.943 0 40 CJAB Cc1cc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(C)o1 5938398 YSTSBUWWQMAEHA-UHFFFAOYSA-N 291.350 4.816 0 40 CJAB Cc1cccc2nc(-c3cc(N)c(Cl)cc3Cl)oc12 8732290 QENHLUUUELCRBP-UHFFFAOYSA-N 293.153 4.692 0 40 CJAB Cc1cccc(NC(=O)N[C@@H](c2ccccc2)C(C)C)c1 8750063 ILFSZBGTJSSGOX-QGZVFWFLSA-N 282.387 4.514 0 40 CJAB CC1=Nc2ccccc2NC(c2ccc(Cl)cc2)=C1 16608000 OQFHCTBHSWDEHI-UHFFFAOYSA-N 268.747 4.899 0 40 CJAB CC(C)(C)c1ccc(Oc2ccc(C(=O)O)cc2F)cc1 22150866 PMXQUDMXXBCKJX-UHFFFAOYSA-N 288.318 4.614 0 40 CJAB in-vitro CC[C@@H](C)c1ccc(OCC[C@@H]2CCCNC2)c(Cl)c1 42770804 YECXNLZIGVZHHY-KGLIPLIRSA-N 295.854 4.622 0 40 CJAB Cc1ccc(NC(=O)N(C[C@@H]2C[C@@H]2C)C(C)C)cc1Cl 72296063 HBIWPOOLRXDRHY-STQMWFEESA-N 294.826 4.547 0 40 CJAB C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3C(=O)CCC[C@]3(C)[C@H]1CC2 118933751 AXMPUTNPYVTBSL-JLZSVDHQSA-N 274.448 4.988 0 40 CJAB CCCCC(=O)c1cccc(OCc2ccccc2)c1 134181432 PIWGGANOIQGIRH-UHFFFAOYSA-N 268.356 4.639 0 40 CJAB COc1ccc(C(=O)C[C@@H](C)CC(C)(C)C)c(C)c1 164538569 BCWOMILHPCLRIC-GFCCVEGCSA-N 262.393 4.649 0 40 CJAB CCCC[C@H](CC)C(=O)c1ccccc1OC(C)C 169274374 FKGQKJBUBPVTTN-AWEZNQCLSA-N 262.393 4.873 0 40 CJAB Cc1cc(-c2nc3c(ccc4ccccc43)o2)ccc1N 216763219 XNSNGNVMJSXDDQ-UHFFFAOYSA-N 274.323 4.539 0 40 CJAB Cc1ccc(/C=C/C(=O)Nc2c(C)cc(C)cc2C)cc1 483148 YFEQCQBUWSYQCQ-MDZDMXLPSA-N 279.383 4.572 0 40 CJAB Brc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1 494723 GOBONAXSLJKEDZ-UHFFFAOYSA-N 299.171 4.506 0 40 CJAB O=C(Nc1ccc2c(c1)CCC2)c1cc2ccccc2s1 5243866 YRPLCNZWCVNXTI-UHFFFAOYSA-N 293.391 4.642 0 40 CJAB Cc1cc(Br)ccc1NCc1ccccc1F 19905654 ZKCRQHUNVUUWPU-UHFFFAOYSA-N 294.167 4.509 0 40 CJAB Cc1nn(C(C)C)c2nc(-c3ccco3)cc(C(F)F)c12 20603876 AFTZCRRUXJFNRE-UHFFFAOYSA-N 291.301 4.518 0 40 CJAB C[C@@H](NC(=O)c1cc2cc(Cl)ccc2o1)c1ccccc1 20887390 QFUWQCPNHSFEKN-LLVKDONJSA-N 299.757 4.577 0 40 CJAB CC(C)c1ccccc1NC(=O)[C@H](C)Sc1ccccc1 29995079 DGEXXKBHNSZCLH-AWEZNQCLSA-N 299.439 4.929 0 40 CJAB FC(F)(F)c1csc2cc(Br)ccc12 90550158 IHIZQRCHIVRLNQ-UHFFFAOYSA-N 281.096 4.683 0 40 CJAB Clc1ccccc1-c1cc(-c2cccs2)on1 216666052 ALGUITRMJFZVPA-UHFFFAOYSA-N 261.733 4.724 0 40 CJAB Brc1ccc(N=Nc2ccccc2)cc1 253618187 SVJSEJOASMWXGQ-UHFFFAOYSA-N 261.122 4.865 0 40 CJAB C[C@]12C=C[C@@]3(CC[C@@H]4[C@@](C)(CCC[C@@]4(C)CO)[C@H]3CC1)C2 1618730 CIGQQQTZOIDQQR-BIEDPOGDSA-N 288.475 4.948 0 40 CJAB biogenic,in-vitro O=C(Nc1ccccc1)c1cccc2ccc(Cl)cc12 1628193 DLMHPSXQOCUGKN-UHFFFAOYSA-N 281.742 4.746 0 40 CJAB Cc1ccccc1[C@H](c1ccccc1)N1CCCCC1 1677384 DUPTUSSGYZBDQQ-IBGZPJMESA-N 265.400 4.570 0 40 CJAB CC(C)COP(=O)(Cc1ccccc1)OCC(C)C 1737314 ZWDZMNBRGRLPAA-UHFFFAOYSA-N 284.336 4.725 0 40 CJAB Cc1cc(Cl)ccc1Oc1nnc(C)c2ccccc12 3406901 PPNZLHHVVKIVPB-UHFFFAOYSA-N 284.746 4.692 0 40 CJAB C[C@]12C=Cc3occc3[C@H]1CC[C@@]13CC(=O)[C@@H](CC[C@@H]12)C3 5260705 ZUHATORLUREVSD-SAEIASLMSA-N 282.383 4.566 0 40 CJAB biogenic CCCCCOc1ccc(C(=O)CCCCC)c(O)c1 5417893 ZJVZHEZBIJDBNY-UHFFFAOYSA-N 278.392 4.724 0 40 CJAB CC(C)c1cccc(Oc2ccc(N)cc2Cl)c1 14630066 QCHZGIPKROPKAR-UHFFFAOYSA-N 261.752 4.838 0 40 CJAB Clc1cccc(OCc2cccc(Br)c2)c1 70238185 IRFZSTCBINVINK-UHFFFAOYSA-N 297.579 4.682 0 40 CJAB Cc1ccc(F)cc1C(=O)c1c(Cl)cccc1Cl 95917040 WQASXRHFUSWYHY-UHFFFAOYSA-N 283.129 4.672 0 40 CJAB O=C(Cc1ccccc1)c1ccccc1-c1ccccc1 98178257 SWYSFDGWEIMJIN-UHFFFAOYSA-N 272.347 4.779 0 40 CJAB Cc1ccc(CCC(=O)Nc2ccccc2C(C)C)cc1C 224402477 ZGMUZIXOJGIXMX-UHFFFAOYSA-N 295.426 4.998 0 40 CJAB CCn1cc(-c2nc3ccccc3s2)c2ccccc21 409188391 HCNSRMZFRUJTPK-UHFFFAOYSA-N 278.380 4.938 0 40 CJAB C=CC(=O)Nc1ccc(C)c(Oc2ccc(Cl)cc2)c1 1857797432 KPXAHQSIROUBPH-UHFFFAOYSA-N 287.746 4.565 0 40 CJAB CSc1cccc(NC(=O)c2cc3ccccc3s2)c1 8037645 TZPYXTWXDMFKGT-UHFFFAOYSA-N 299.420 4.876 0 40 CJAB Cc1ccc(NC(=O)Nc2cc(F)ccc2F)c(Cl)c1 51354445 WKDSLNBAWIKUEU-UHFFFAOYSA-N 296.704 4.571 0 40 CJAB C[C@H](C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1 85423515 WCQIVJRSNIPYCX-JTQLQIEISA-N 294.181 4.736 0 40 CJAB CCc1ccc([C@@H](C)N[C@H]2CCOc3c(F)cccc32)cc1 95967107 CKAZVVDOYJPHCK-ACJLOTCBSA-N 299.389 4.563 0 40 CJAB O=[P@@]1(Cc2ccccc2)CCC(O)=C1c1ccccc1 104183562 FGCDCVAQEKKSMZ-HXUWFJFHSA-N 284.295 4.880 0 40 CJAB O=C(CCC1CCCC1)c1ccc(C(F)(F)F)cc1 165331184 SAEXAHQNNSHEQH-UHFFFAOYSA-N 270.294 4.859 0 40 CJAB CC(C)(C)OC(=O)C(C)(C)Sc1ccc(Cl)cc1 132093 JGSJJDGRYVXVSW-UHFFFAOYSA-N 286.824 4.552 0 40 CJAB Cc1cc(F)ccc1NC(=O)Nc1cccc2ccccc12 3434672 PXGGUNXBGCTWER-UHFFFAOYSA-N 294.329 4.931 0 40 CJAB Cc1ccc(F)cc1NC(=O)c1cc2ccccc2s1 5241755 GCIBQUPMNKUXRM-UHFFFAOYSA-N 285.343 4.601 0 40 CJAB S=c1ssc(Sc2ccccn2)c1Cl 15084433 BCKPAYQKJKNEJU-UHFFFAOYSA-N 277.848 4.739 0 40 CJAB O=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1Cl 32179150 CRMBMVSEYHSLBN-UHFFFAOYSA-N 285.557 4.878 0 40 CJAB COc1ccc2c(c1)CC[C@H]1[C@@H]2CC[C@]2(C)C=CC[C@@H]12 67665066 HDBRXSVHQAGDAZ-XWSJACJDSA-N 268.400 4.717 0 40 CJAB CCOc1ccc(CNc2ccccc2C)cc1Cl 409121992 WIDHPPURLYFJSZ-UHFFFAOYSA-N 275.779 4.659 0 40 CJAB O=C(O)CCCCCCCCCCc1ccccc1 2510086 AUQIXRHHSITZFM-UHFFFAOYSA-N 262.393 4.825 0 40 CJAB biogenic Cc1ccc2nc(Nc3ccccc3C)cc(C)c2c1 3156151 YWCHOVSYFUGLSC-UHFFFAOYSA-N 262.356 4.904 0 40 CJAB CCN(CC)CCOc1ccc(/C=C\c2ccccc2)cc1 4706227 BXEBFKORKYWQLG-KHPPLWFESA-N 295.426 4.578 0 40 CJAB CCCc1nc2ccccc2n1Cc1cccc(Cl)c1 5234785 KWLHYFZGKDEZAW-UHFFFAOYSA-N 284.790 4.691 0 40 CJAB Cc1ccc(-c2csc(/C=C/c3cccnc3)n2)cc1 7587304 FIKHRWNREJXZRN-RMKNXTFCSA-N 278.380 4.684 0 40 CJAB COc1ccc2nc(/C=C/c3cccc(F)c3)sc2c1 8322213 UGJYAVIWMHWDQC-VMPITWQZSA-N 285.343 4.614 0 40 CJAB CCc1ccccc1NC(=S)N(CC(C)C)CC(C)C 13824424 WEVZWSGMZGPKOQ-UHFFFAOYSA-N 292.492 4.560 0 40 CJAB O=C(Nc1cccc(Cl)c1)N1CCC[C@@H]2CCCC[C@@H]21 16398952 HYRXTUKMNWQFHF-WFASDCNBSA-N 292.810 4.527 0 40 CJAB Cc1ccc(O[C@H](C)c2nc3c(C)cccc3[nH]2)cc1C 16903942 NEJHSLJSRHKQSB-CQSZACIVSA-N 280.371 4.628 0 40 CJAB CC[C@H](C)Oc1cccc(NCC2CCCCC2)c1 19737552 KZSXVIVGNDCMEA-AWEZNQCLSA-N 261.409 4.856 0 40 CJAB N[C@@H](c1ccc(Cl)cc1)c1cccc2ccccc12 19804060 KNLRKNLOFNJBGQ-KRWDZBQOSA-N 267.759 4.541 0 40 CJAB CSc1ccc(-c2csc(-c3ccco3)n2)cc1 25204549 KPXHMWOUYUCFPX-UHFFFAOYSA-N 273.382 4.792 0 40 CJAB Cc1ccc(C)c(C(=O)c2ccc(Cl)cc2Cl)c1 37353537 RETDOFNQXNNILB-UHFFFAOYSA-N 279.166 4.841 0 40 CJAB Cc1ccc(CCC(=O)c2cc(F)cc(Cl)c2)cc1 43212065 SPMXAVGZNGSIIW-UHFFFAOYSA-N 276.738 4.603 0 40 CJAB CC(C)(C)c1ccc(C(=O)c2cnc3ccccc3c2)cc1 45028950 AZUHVXQGYCYEMD-UHFFFAOYSA-N 289.378 4.763 0 40 CJAB CSc1cccc(NC(=O)Nc2ccc(C)c(C)c2)c1 51354144 SQNVSKGRGKAFPR-UHFFFAOYSA-N 286.400 4.669 0 40 CJAB Fc1cc(C(F)(F)c2ccccc2)ccc1C(F)(F)F 66330572 OATPJHOIFUCJHS-UHFFFAOYSA-N 290.206 4.985 0 40 CJAB C[C@@H]1Cc2ccccc2N1c1cccc(Br)c1 95915550 KYNCVSPLZQBJCZ-LLVKDONJSA-N 288.188 4.532 0 40 CJAB Cc1ccc(Cl)cc1N[P@](C)(=O)Oc1ccccc1 102947007 XCJWYMVCPIUXIP-LJQANCHMSA-N 295.706 4.962 0 40 CJAB Clc1cc2c(cc1Cl)[C@@H]1[C@H]3c4ccccc4[C@@H]2[C@H]31 104253662 BFFUYBXAXNGKRS-ZJIFWQFVSA-N 273.162 4.950 0 40 CJAB CCCC[C@@H](CC)C(=O)c1ccccc1OC(F)F 575360859 NVMUIUKNXOGMDG-LLVKDONJSA-N 270.319 4.687 0 40 CJAB Cc1noc(C)c1C1(O)CCCCCCCCCCC1 4656168 JGANGVZIRBLRKW-UHFFFAOYSA-N 279.424 4.784 0 40 CJAB CC(C)Cc1ccc([C@H](C)C(=O)Nc2cccc(F)c2)cc1 4666142 KWUNIUJSMYIZLU-AWEZNQCLSA-N 299.389 4.766 0 40 CJAB Fc1cccc(Cl)c1CSc1nc2ccccc2o1 6942979 SJQLHMLEZCRXRH-UHFFFAOYSA-N 293.750 4.913 0 40 CJAB CCc1ccccc1Oc1ccc(C(F)(F)F)cc1N 14629487 WARPQONXQJYCMF-UHFFFAOYSA-N 281.277 4.642 0 40 CJAB Fc1cccc(Sc2nc3ccccc3nc2Cl)c1 40478915 GVXVVMUCNDQLQC-UHFFFAOYSA-N 290.750 4.574 0 40 CJAB Cc1cccc2sc(Nc3nc4ccccc4s3)nc12 57352453 FZLUWXUNNZVFGB-UHFFFAOYSA-N 297.408 4.958 0 40 CJAB C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)c1ccc(F)cc1 72331404 IKGQNLDTLUJVQK-ZDUSSCGKSA-N 299.389 4.614 0 40 CJAB Fc1ccc(SCc2c(F)cccc2F)cc1F 95733547 MHAFRGIXYFSQHJ-UHFFFAOYSA-N 272.266 4.535 0 40 CJAB O=C1[C@H](Cc2ccccc2)c2ccccc2N1c1ccccc1 101015165 ZCOAEEXUIRLPTO-LJQANCHMSA-N 299.373 4.691 0 40 CJAB C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C 263601508 LFCXTTKVDPTRKF-IDOBQSHNSA-N 274.448 4.700 0 40 CJAB Cc1ccc(C)c(NC(=O)Nc2ccccc2Cl)c1 1640123 QDQRZHAYJDEZHF-UHFFFAOYSA-N 274.751 4.601 0 40 CJAB Cc1sc2nc(-c3cccs3)nc(Cl)c2c1C 3346480 NUZLMCLJEKQBSD-UHFFFAOYSA-N 280.805 4.690 0 40 CJAB CCn1c2ccccc2c2cc(CNC(C)(C)C)ccc21 6871163 SVMBVQYSVLBKRP-UHFFFAOYSA-N 280.415 4.703 0 40 CJAB COc1ccc(Oc2ccccc2)c2nc(C)cc(C)c12 8306538 ZOZQZIZGWXIJGI-UHFFFAOYSA-N 279.339 4.653 0 40 CJAB Cc1cccc(C)c1NC(=O)Nc1cccc(Cl)c1C 13737063 YPZDADIBHUHIBE-UHFFFAOYSA-N 288.778 4.909 0 40 CJAB O=C(Nc1ccccc1)c1cccc2c(Cl)cccc12 14258118 BUKWOTHLMHNCRX-UHFFFAOYSA-N 281.742 4.746 0 40 CJAB Clc1ccc(Cl)c(NCc2cccs2)c1 19772608 ORTRLROWFKTWRG-UHFFFAOYSA-N 258.173 4.667 0 40 CJAB Cc1ccc(Nc2ccc(Br)cc2)cc1 19801680 BGBUEPYWYDNJQN-UHFFFAOYSA-N 262.150 4.501 0 40 CJAB Cc1c(C)c(C)c(C(=O)Cc2cccs2)c(C)c1C 575358678 NSPLPEXUIQBSMB-UHFFFAOYSA-N 272.413 4.716 0 40 CJAB Cc1sc2ncnc(Nc3ccc(Cl)cc3)c2c1C 34745 BOWOTRGBDJSCSE-UHFFFAOYSA-N 289.791 4.705 0 40 CJAB c1csc(-c2nc3ccccn3c2NC2CCCCC2)c1 319823 GBZZDWZOHYXHMC-UHFFFAOYSA-N 297.427 4.807 0 40 CJAB CN1C(=O)/C(=C/c2ccc(C(C)(C)C)cc2)c2ccccc21 3333861 AIJCZSUWTJABMK-GHRIWEEISA-N 291.394 4.501 0 40 CJAB CC(C)c1ccc(Oc2ncnc3ccccc23)cc1 5522945 BWIKKFGHEFAYIT-UHFFFAOYSA-N 264.328 4.546 0 40 CJAB CC(C)(C)CC(=O)Nc1ccccc1Cc1ccccc1 7344871 WIDWWZABYHPNCR-UHFFFAOYSA-N 281.399 4.652 0 40 CJAB COc1ccc(CNC23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)cc1 8534524 UUVDSWGMXHWMLI-JUNHRQJPSA-N 299.458 4.534 0 40 CJAB CC(C)c1ccccc1Oc1c(N)cccc1Cl 14629242 DEHRWVWHPPXWIV-UHFFFAOYSA-N 261.752 4.838 0 40 CJAB OC1(c2ccccc2)[C@H]2CCCC[C@H]2[C@H]2CCCC[C@@H]21 17355041 ZTHGZVWUHYUWFN-YMNIQUSHSA-N 270.416 4.501 0 40 CJAB O=C1CC(=C\c2ccccc2)/C(=C/c2ccccc2)C1 18157718 OATKHHFUNSQQMG-JYFOCSDGSA-N 260.336 4.517 0 40 CJAB CCn1ccnc1S[C@H](C)c1c(C)cc(C)cc1C 40157835 FAYVDTGYDCQHSA-CQSZACIVSA-N 274.433 4.682 0 40 CJAB C[C@H](NC(=O)[C@H]1CC=CCC1)c1ccc(Cl)c(Cl)c1 42161956 UAEIZWLLFNTWHF-QWRGUYRKSA-N 298.213 4.527 0 40 CJAB CCCN1CCCC[C@@H]1c1ccc(Nc2ccccc2)nc1 72214096 OUDBBUOGUXLHIQ-GOSISDBHSA-N 295.430 4.762 0 40 CJAB CN1CCCC[C@@H]1c1cccnc1SC1CCCCC1 72217315 ZPEUWVAZKPHVJQ-MRXNPFEDSA-N 290.476 4.663 0 40 CJAB CC1(C)[C@H]2CC[C@@]1(C)[C@H]1Sc3ccccc3N=C21 100928178 DDZQNHLLYXFMOE-FSBGKCOPSA-N 257.402 4.690 0 40 CJAB CCSc1ccccc1NC(=O)c1cc(C)c(C)cc1C 225647079 MPZJENWRYHOLLL-UHFFFAOYSA-N 299.439 4.976 0 40 CJAB CC[C@@H](C)c1ccccc1NC(=O)c1ccc(F)cc1 569051 PCKILIUNDSOREH-GFCCVEGCSA-N 271.335 4.592 0 40 CJAB Cc1c([C@@H]2Nc3ccccc3[C@H]2C)[nH]c2ccccc12 1584793 NQDOZQYNMBJQMG-PIGZYNQJSA-N 262.356 4.747 0 40 CJAB CCCCCC[C@@H](C)OC(=O)Nc1ccccc1C 3089761 NAISQCRVRJTFDA-CQSZACIVSA-N 263.381 4.902 0 40 CJAB Clc1ccc(CSc2ncnc3ccccc23)cc1 3246376 CNWQCTYPGZQBJF-UHFFFAOYSA-N 286.787 4.576 0 40 CJAB Cc1ccc(NC(=O)O[C@H](C)c2ccc(Cl)cc2)cc1 3367894 QTSCPJSFDFGYMM-GFCCVEGCSA-N 289.762 4.958 0 40 CJAB Cc1ccc(C)c(NC(=O)Nc2cc(Cl)ccc2C)c1 8370305 BTDJFBDLUXYQAD-UHFFFAOYSA-N 288.778 4.909 0 40 CJAB C[C@@H](Nc1ncnc2sccc12)c1ccccc1Cl 12748250 VQNKKNYXWFJMTH-SECBINFHSA-N 289.791 4.518 0 40 CJAB CC[C@@H](NC(=O)c1ccccc1SC)c1ccc(C)cc1 20045779 PSUOYVVBOVBLQH-MRXNPFEDSA-N 299.439 4.598 0 40 CJAB O=C(NC1CCCCCCC1)c1occc1-c1ccccc1 27774957 HVAXYEGBRSILDN-UHFFFAOYSA-N 297.398 4.789 0 40 CJAB Cc1cc(C)c2nc(-c3c(F)cccc3Cl)[nH]c2c1 122373790 JINCLTBUZCAZAH-UHFFFAOYSA-N 274.726 4.639 0 40 CJAB CC[C@H](C)Oc1ccc(NC(=O)C2(C)CCCC2)cc1C 225597848 NZPUXNLHDXHJRW-AWEZNQCLSA-N 289.419 4.691 0 40 CJAB C1=C[C@H]2C[C@H]1[C@]13c4ccccc4[C@@]21[C@H]1C[C@H]3c2ccccc21 253588929 ZGSWRWURLPSONH-WYSVJILASA-N 282.386 4.666 0 40 CJAB COc1cccc(OC)c1-c1c(Cl)ncc2ccccc12 669370369 IMXNAMOMODBDBL-UHFFFAOYSA-N 299.757 4.572 0 40 CJAB Clc1ccc(-c2cn3c(nc4ccccc43)s2)cc1 81102 CLXZYMDTIWEUJJ-UHFFFAOYSA-N 284.771 4.869 0 40 CJAB O=C(Oc1ccc2ccccc2c1)[C@H]1C[C@H]1c1ccccc1 1021212 MMVXWBSBJVZZLD-OALUTQOASA-N 288.346 4.549 0 40 CJAB CCCCN(CCCC)C(=N)/C=C/c1ccccc1 1583661 TVQXOGUVWGNRIL-UAOQIXKOSA-N 258.409 4.579 0 40 CJAB CCc1cccc(C)c1NC(=O)/C=C/c1ccc(C)cc1 1937354 UUKQCQULFTXZRL-OUKQBFOZSA-N 279.383 4.518 0 40 CJAB CSc1ccccc1C(=O)CCc1c(C)cccc1C 2517588 BEFDGZTYSSKCCG-UHFFFAOYSA-N 284.424 4.841 0 40 CJAB CCc1ccc(-n2cc(-c3ccccc3)[nH]c2=S)cc1 3243494 YZIRXHXNXMIPKE-UHFFFAOYSA-N 280.396 4.764 0 40 CJAB CC(C)c1ccc(NC(=O)/C=C/c2ccccc2F)cc1 3438929 ALKWRBHCGPPQJN-FMIVXFBMSA-N 283.346 4.601 0 40 CJAB Cc1cc(N)ccc1Oc1ccc(Cc2ccccc2)cc1 14630573 SKPLTVSCVLNJGK-UHFFFAOYSA-N 289.378 4.960 0 40 CJAB CCCCCC[C@H](O)C/C=C\CCCCCCCCO 16893026 DKBBOWMEYUBDGN-GFBZKKKVSA-N 284.484 4.987 0 40 CJAB C[C@@H](Nc1ccc(Br)cc1)c1cccs1 19923083 LJFRJQHEDYKQQN-SECBINFHSA-N 282.206 4.684 0 40 CJAB Cc1ccc(-c2nc3cc(Cl)ccc3[nH]2)cc1C 84436556 DIBSWLJEALITKZ-UHFFFAOYSA-N 256.736 4.500 0 40 CJAB COc1ccc([C@@H]2CC(=O)C[C@H](c3ccccc3)S2)cc1 584906277 PCCNRVMWSJNMTE-MSOLQXFVSA-N 298.407 4.574 0 40 CJAB Cc1cccc(C)c1OC(=O)c1ccc(C(C)(C)C)cc1 129565 CYVIGRATLNRNLV-UHFFFAOYSA-N 282.383 4.820 0 40 CJAB CCCCCCOc1cc2oc(=O)cc(C)c2cc1CC 2180706 HIFPXHYUENIKOQ-UHFFFAOYSA-N 288.387 4.623 0 40 CJAB Cc1cccc(C(=O)CCc2cccc(Cl)c2)c1C 2517233 YBXFQHLQMOPZKD-UHFFFAOYSA-N 272.775 4.772 0 40 CJAB CC(C)(C)c1ccccc1NC(=O)c1ccc(F)cc1F 3361104 SWGFUSSYSKDIIQ-UHFFFAOYSA-N 289.325 4.515 0 40 CJAB CC[C@@H]1C(C)(C)c2cc(C)c(C(C)=O)cc2C1(C)C 4683215 VQOXGPZLKLFCOP-MRXNPFEDSA-N 258.405 4.793 0 40 CJAB Nc1ccc(C2c3ccccc3Sc3ccccc32)cc1 4794377 DQORTJVMTMLJEO-UHFFFAOYSA-N 289.403 4.914 0 40 CJAB C[C@]12CC[C@H]3[C@@H](CC=C4C=CCC[C@@]43C)[C@@H]1CCC2=O 13737745 NINLAYUXSUKKHW-QAGGRKNESA-N 270.416 4.684 0 40 CJAB in-vitro CCCC[C@H](CC)CNC(=S)Nc1ccc(C)cc1C 17023081 WTZNUCVEFGFFGE-HNNXBMFYSA-N 292.492 4.806 0 40 CJAB c1ccc2c(c1)N[C@]1(CC[C@H]3CCCC[C@@H]3C1)S2 43827812 PPOXRMLBHCJICS-XJKCOSOUSA-N 259.418 4.891 0 40 CJAB C[C@H](N[C@H](C)c1ccc(-c2ccncc2)cc1)c1ccco1 89904935 MOZVILZANQEPJC-CABCVRRESA-N 292.382 4.753 0 40 CJAB Cc1ccc([C@H]2C[C@@H]3c4ccccc4[C@@H]2c2cccc[n+]23)cc1 104133806 OUKQESPWKMGTJT-FCEUIQTBSA-N 298.409 4.505 0 40 CJAB CC(C)CC(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F 575242791 IBWVKAFUQKKNEJ-UHFFFAOYSA-N 298.226 4.953 0 40 CJAB CC(C)(C)Oc1ccc(C(=O)C2CCCCC2)cc1 575357587 MBBHMPJZPDHOKC-UHFFFAOYSA-N 260.377 4.627 0 40 CJAB CCCCCCc1ccc(C(=O)CCSC)cc1 575357612 UAFOSJCRYQPHAA-UHFFFAOYSA-N 264.434 4.745 0 40 CJAB CC(C)(C)c1cc(Br)c(C(C)(C)C)cc1N 346037 SEPYCSUWGHENSA-UHFFFAOYSA-N 284.241 4.626 0 40 CJAB Clc1ccc(Br)c(Cc2ccccc2)c1 1717230 CIBOLRQFCMFXPI-UHFFFAOYSA-N 281.580 4.693 0 40 CJAB S=C(NCc1ccccc1)C12CC3C[C@H](CC[C@H](C3)C1)C2 13940799 TWTBHRYZCVVVNY-GIOYIUAESA-N 299.483 4.710 0 40 CJAB Cc1cccc(O[C@@H](C)c2nc3cc(Cl)ccc3[nH]2)c1 21658865 QBUGMANDLFYAAU-NSHDSACASA-N 286.762 4.665 0 40 CJAB Clc1ccc(CNc2ccc3ccccc3n2)cc1 21806200 HNCQXEWZFRVSRT-UHFFFAOYSA-N 268.747 4.500 0 40 CJAB CSc1ccccc1C(=O)CCc1cccc(C)c1 43211943 UWQCFPQILHBLEY-UHFFFAOYSA-N 270.397 4.532 0 40 CJAB CCc1ccc([C@H](C)N[C@H](C)c2cccnc2Cl)cc1 95419220 DWQBRMBUHSSUMF-QWHCGFSZSA-N 288.822 4.709 0 40 CJAB CC1=CC(C)(C)Nc2cc(OCc3ccccc3)ccc21 144097549 ANENDZOPRYAXSX-UHFFFAOYSA-N 279.383 4.873 0 40 CJAB C(=C/c1nn(-c2ccccc2)c2ncccc12)\c1ccccc1 223813476 COEAMQTZLKZWBL-BUHFOSPRSA-N 297.361 4.591 0 40 CJAB CCN(C(=O)c1cc(Cl)ccc1Cl)c1ccccc1 1097934 ZCAOJAHISYGKII-UHFFFAOYSA-N 294.181 4.660 0 40 CJAB O=C(Cc1ccc2ccccc2c1)c1c[nH]c2ccccc12 1686472 IXLDTKROJUUPCF-UHFFFAOYSA-N 285.346 4.747 0 40 CJAB Cc1ccc2oc(C(=O)N[C@H](C)c3ccccc3)c(C)c2c1 11666586 DCACTDUIJUDVRQ-CQSZACIVSA-N 293.366 4.541 0 40 CJAB Cc1ccc(Sc2ccc3ccccc3c2)nc1 13284219 RXXKDXGFXULQJZ-UHFFFAOYSA-N 251.354 4.694 0 40 CJAB Cc1ccccc1CN[C@H](C)C12CC3CC(CC(C3)C1)C2 16362672 BVPIBDJWPQVWCW-HWWITLHISA-N 283.459 4.690 0 40 CJAB Cc1cccc(C(C)C)c1NC(=O)CCc1ccccc1F 19164053 FZHVKWVMSGZVIV-UHFFFAOYSA-N 299.389 4.829 0 40 CJAB Cc1ccc(NCc2cc(Cl)c(O)c(Cl)c2)cc1C 409120820 UTSVEWSUMPHEPW-UHFFFAOYSA-N 296.197 4.928 0 40 CJAB Cc1ccc(CSc2nc3ccccc3s2)cc1 36099 OUNODDYGLXFOHC-UHFFFAOYSA-N 271.410 4.897 0 40 CJAB Clc1ccc2scc(CN3CCCCC3)c2c1 338791 AVUJQDWGFOVYCY-UHFFFAOYSA-N 265.809 4.541 0 40 CJAB CCCCc1ccc(C(=O)c2ccc(Cl)cc2)cc1 4242228 AQBRHFJAYFKZGL-UHFFFAOYSA-N 272.775 4.914 0 40 CJAB CCCCCCNCc1c(OCC)ccc2ccccc12 7260947 NJEAPPZJJINDHP-UHFFFAOYSA-N 285.431 4.908 0 40 CJAB CC[C@@H](C)[C@@H](C(=O)Nc1ccc(F)cc1C)c1ccccc1 7749799 XFTJTYJYTROAOA-FZKQIMNGSA-N 299.389 4.903 0 40 CJAB C/C=C/c1c(F)c(F)c(Oc2ccccc2N)c(F)c1F 7778159 XSQNTJHBOIRKHO-GORDUTHDSA-N 297.251 4.651 0 40 CJAB Cc1ccc2c(c1)-c1cc(C)nn1[C@H](c1sccc1C)N2 13132419 RWQHEWFWLKRKOL-QGZVFWFLSA-N 295.411 4.509 0 40 CJAB Cc1ccc(C)c(NC(=S)Nc2ccc3c(c2)CCC3)c1 13812801 YJHUNARDCVWNKZ-UHFFFAOYSA-N 296.439 4.601 0 40 CJAB Cc1ccc(NC(=S)Nc2ccc(C)c(C)c2)c(F)c1 16181623 HYLNJRIXNDZAQH-UHFFFAOYSA-N 288.391 4.560 0 40 CJAB CCCOc1ccccc1CNc1cc(C)ccc1C 19737787 IXEICUJJWVZHLA-UHFFFAOYSA-N 269.388 4.704 0 40 CJAB CC[C@@H](NCc1ccccc1)c1cccc(Cl)c1 19899513 OWMYHTIYCAMWHX-MRXNPFEDSA-N 259.780 4.581 0 40 CJAB O=c1cc(-c2c(Cl)cccc2Cl)c2ccccc2[nH]1 28527031 DVWWUGBEUZGDEH-UHFFFAOYSA-N 290.149 4.502 0 40 CJAB CCN(C(=S)Nc1c(C)cc(C)cc1C)c1ccccc1 59109837 OITNMVAZXSFVHS-UHFFFAOYSA-N 298.455 4.835 0 40 CJAB C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC=CC[C@]34C)[C@@H]1CC[C@H]2O 59542784 FEOWWOCANLUVIT-SLMGBJJTSA-N 274.448 4.556 0 40 CJAB Cc1c(C)c2c(C)c(C)c1CCc1cccc(c1)CC2 68568366 DBNRIAILQJCWIJ-UHFFFAOYSA-N 264.412 4.804 0 40 CJAB Cc1ccc(F)cc1C(=O)c1cccc2ccccc12 70941194 RUDXRYOVBWWHNN-UHFFFAOYSA-N 264.299 4.518 0 40 CJAB CO[C@H]1CCC[C@H](/C(=C\Br)c2ccccc2)C1 104094800 FPIVABUYFWOCQZ-ZUASWMPRSA-N 295.220 4.628 0 40 CJAB OC1/C(=C/[C@@H]2CC=CCC2)CC/C1=C\[C@@H]1CC=CCC1 255190178 VMCGLOFKWZYZCS-ZYYUGXPQSA-N 270.416 4.707 0 40 CJAB C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3CC(=O)CCC3=C1CC2 604940588 ANYFQCILKQBMST-LSZYVWPRSA-N 258.405 4.662 0 40 CJAB Cc1ccc2oc(=O)c(-c3ccccc3Cl)c(C)c2c1 58080 RGFDVAOTKCDPKX-UHFFFAOYSA-N 284.742 4.730 0 40 CJAB biogenic Cc1ccc(C(=O)Oc2cccc3ccccc23)cc1C 362365 RADSJBMYAFHVCR-UHFFFAOYSA-N 276.335 4.676 0 40 CJAB CCCCCC1OCC2(CO1)[C@@H](C)C=C(C)C[C@@H]2C 4024450 FUISBEMCOIUUEM-JUVOFCAFSA-N 266.425 4.548 0 40 CJAB biogenic O=C1CCCC[C@@H]1CCCCCCCCCCCO 5289898 FYDIBRGITSMHHO-INIZCTEOSA-N 268.441 4.639 0 40 CJAB C[C@@H](Nc1cc(Cl)cc(Cl)c1)c1ccncc1 13220833 LWNFVBOGQISNQB-SECBINFHSA-N 267.159 4.562 0 40 CJAB c1ccc(-n2nccc2-c2ccc3ccccc3c2)cc1 20635938 RWAPOXZSIMBBKU-UHFFFAOYSA-N 270.335 4.693 0 40 CJAB C[C@H](NCc1ccc([C@@H]2C[C@@H]2C)o1)c1ccc(F)cc1F 35043219 VRLZUYGWPDDGJR-ZIBATOQPSA-N 291.341 4.532 0 40 CJAB Cc1ccc(Cl)cc1NC(=O)c1cc2cccc(C)c2o1 41306985 XPSCPHRLVAWRFU-UHFFFAOYSA-N 299.757 4.955 0 40 CJAB O=C(CCNc1cccc(Cl)c1)c1ccc(Cl)cc1 49895749 FZOLZZJLKMDVPR-UHFFFAOYSA-N 294.181 4.678 0 40 CJAB CC[C@@H](C)C(=O)c1cc(Cl)cc(Cl)c1Cl 379948066 DSHDBLSWUMHFEK-ZCFIWIBFSA-N 265.567 4.876 0 40 CJAB CC(C)c1cccc(C(=O)CCc2ccccc2)c1 575358614 WNFIKECDGOSLQV-UHFFFAOYSA-N 252.357 4.626 0 40 CJAB CC[C@@H](C)C(=O)c1ccc(C(F)(F)F)cc1C(F)(F)F 575361350 YKICGGKSUJIPIY-SSDOTTSWSA-N 298.226 4.953 0 40 CJAB C[C@@H](CC1c2ccccc2CCc2ccccc21)CN(C)C 1481747 ALELTFCQZDXAMQ-INIZCTEOSA-N 293.454 4.505 0 40 CJAB world O=C(c1ccc(Cl)cc1)c1ccc2ccccc2c1 1599920 CTHWFRNTSNRVTK-UHFFFAOYSA-N 266.727 4.724 0 40 CJAB CCN[C@H]1CC[C@@H](C=C(c2ccccc2)c2ccccc2)C1 1609664 JULGNNTZJFSPEU-XLIONFOSSA-N 291.438 4.897 0 40 CJAB O=C(O)C[C@H](c1ccc(Cl)cc1)c1ccccc1Cl 2036151 LNBYKUDJKXMAMF-CYBMUJFWSA-N 295.165 4.600 0 40 CJAB CCCCCc1nc(-c2ccc(OCCCC)cc2)no1 4902893 YAMXIMHBYYAVIH-UHFFFAOYSA-N 288.391 4.648 0 40 CJAB CC[C@@H](C)c1ccc(NC(=S)Nc2ccc(C)cn2)cc1 6938192 COMZYCLCJDYKTQ-CYBMUJFWSA-N 299.443 4.712 0 40 CJAB CC(C)c1cccc(C(C)C)c1NC(=O)[C@@H]1C[C@H]1C 7669023 SFHIDSSCARDCCC-IUODEOHRSA-N 259.393 4.528 0 40 CJAB CC[C@@H](C)c1ccccc1NC(=O)c1cc(C)oc1C 9314869 FYLWGHWQHSILCK-LLVKDONJSA-N 271.360 4.662 0 40 CJAB CCCCCn1c(-c2ccc(OC)cc2)nc2ccccc21 13030698 FADSMKXBPJCOOX-UHFFFAOYSA-N 294.398 4.902 0 40 CJAB CCC[C@@H](C)NC(=O)c1ccc(-c2ccc(Cl)cc2)o1 22623728 VIUFTZQJZSPRTM-LLVKDONJSA-N 291.778 4.518 0 40 CJAB Cc1ccc(C(=O)C2CCCCC2)c2ccccc12 39243609 QAQQRDYZXZAGKF-UHFFFAOYSA-N 252.357 4.911 0 40 CJAB CCc1ccc([C@@H](O)c2ccc(-c3ccccc3)cc2)cc1 226291375 IABGDNAJTRHTNR-OAQYLSRUSA-N 288.390 4.998 0 40 CJAB CCC[C@H](C)C(=O)c1ccc(C(F)(F)F)c(Cl)c1 575360886 QQYSYVNALWAVGA-QMMMGPOBSA-N 278.701 4.978 0 40 CJAB CCc1cccc(CC)c1NC(=O)/C=C/c1ccc(F)cc1 1930495 FKOOPRGJCXGXTI-JLHYYAGUSA-N 297.373 4.602 0 40 CJAB O=C(CCc1cccc(F)c1)c1ccccc1C(F)(F)F 2517347 GTHNBBFCIMECSR-UHFFFAOYSA-N 296.263 4.660 0 40 CJAB CCCCOc1ccc2c(C)c(CCCC)c(=O)oc2c1 4113461 ASXRXOVQCNQZLK-UHFFFAOYSA-N 288.387 4.623 0 40 CJAB C(=C\c1ccc(/C=C\c2ccccc2)nn1)\c1ccccc1 4758411 SVMPTVFQQGUGLV-XSYHWHKQSA-N 284.362 4.817 0 40 CJAB C[C@@H]1CCCC[C@H]1NC1c2ccccc2-c2ccccc21 6566278 MKQHVISXGKCEAB-AUUYWEPGSA-N 277.411 4.925 0 40 CJAB Fc1cccc(-c2csc(Cc3ccccc3)n2)c1 8042439 RTSJHROONRMWOV-UHFFFAOYSA-N 269.344 4.540 0 40 CJAB COc1cc(CCc2ccccc2)cc(O)c1CC=C(C)C 14590790 ADDCNOCQPWDJSR-UHFFFAOYSA-N 296.410 4.695 0 40 CJAB biogenic,in-vitro Cc1nc2cc3c4c(cccc4c2o1)C(=O)c1ccccc1-3 22636390 SSIDBJRQMIFXLP-UHFFFAOYSA-N 285.302 4.501 0 40 CJAB Clc1cc(Cl)c2ccc(Cl)c(Cl)c2n1 82788853 MMSSLYYCRPSIKW-UHFFFAOYSA-N 266.942 4.848 0 40 CJAB Cc1ccc(Sc2nc3cc(C)ccc3cc2C=O)cc1 89261594 RZODTXKMOFVNHX-UHFFFAOYSA-N 293.391 4.815 0 40 CJAB O=C(CC1CCCC1)NCc1ccccc1-c1ccsc1 96383213 ZVZCNFJLWULUEI-UHFFFAOYSA-N 299.439 4.612 0 40 CJAB Cc1ccc(C(=O)Nc2ccc(C(C)(C)C)cc2)cc1C 7988458 OBYKDJORZLFQLS-UHFFFAOYSA-N 281.399 4.853 0 40 CJAB CSc1cccc(NC(=S)Nc2cccc(C)c2)c1 16212238 XTLVADFCYFFMNH-UHFFFAOYSA-N 288.441 4.526 0 40 CJAB CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C=CCC[C@@H]4[C@@H]3CC[C@]12C 17323428 XEWVMKQLXWMMAH-AXGBLAMUSA-N 284.443 4.930 0 40 CJAB Cc1ccc(Nc2nc(-c3ccc(C)cc3C)cs2)nc1 21364452 VXUZEFBHPMTRDY-UHFFFAOYSA-N 295.411 4.874 0 40 CJAB Clc1cc(Cl)nc(-c2ccc(Cl)c(Cl)c2)n1 58048990 RKDPUBCFQFMCKU-UHFFFAOYSA-N 293.968 4.757 0 40 CJAB CCCCN1CCC[C@H]1c1cccnc1SC(C)C 72217547 SMULHDAYCAPKKS-HNNXBMFYSA-N 278.465 4.519 0 40 CJAB CC(=O)c1c(C)n(CC(C)C)c2ccc(OC(C)C)cc12 223772549 OBXVQPAILKXKDC-UHFFFAOYSA-N 287.403 4.596 0 40 CJAB Cc1ccc2ccccc2c1C(=O)CCc1ccccc1 575358209 CKGLWPFRKGBUJA-UHFFFAOYSA-N 274.363 4.964 0 40 CJAB Clc1ccc(-c2nc(-c3cccs3)no2)cc1Cl 118369 YOTNEIWBIOHQAG-UHFFFAOYSA-N 297.166 4.772 0 40 CJAB CCC[C@@H](C)NC(=O)c1oc2c(ccc3ccccc32)c1C 3344749 MYVCHKVNEBWLLC-GFCCVEGCSA-N 295.382 4.813 0 40 CJAB CCc1ccccc1NC(=O)CCSCc1ccccc1 7685340 VICMVSLTRIWFNA-UHFFFAOYSA-N 299.439 4.511 0 40 CJAB C/C=C/c1ccc2c(c1)[C@H](C)[C@@H](c1ccc(O)cc1)O2 13407130 GXJSAHXNLJFDPO-OFXNJDNMSA-N 266.340 4.663 0 40 CJAB biogenic,in-vitro C[C@@H](NC(=O)C[C@H]1C=CCC1)c1ccc(Cl)cc1Cl 25913094 KDEISBZSUQLHSO-MNOVXSKESA-N 298.213 4.527 0 40 CJAB C1=C[C@H]2[C@H]1[C@@]1(c3ccccc3)N=N[C@@]2(c2ccccc2)[C@H]2C[C@@H]21 101043465 IMRQPODFXPPBNC-HQZQWKOLSA-N 298.389 4.695 0 40 CJAB CC(C)C[C@H](N)C1(c2c(Cl)cccc2Cl)CCC1 1772714852 ACDJOUPMISSPMH-ZDUSSCGKSA-N 286.246 4.789 0 40 CJAB COc1ccc(CN(C)c2c(C)ccc3ccccc23)cc1 1671989 OUFYCXCHOKKXHJ-UHFFFAOYSA-N 291.394 4.793 0 40 CJAB CC(C)c1ccc(CNCc2ccc([C@H]3C[C@H]3C)o2)cc1 44346453 VGIJMAOXKCAXAB-KDOFPFPSSA-N 283.415 4.816 0 40 CJAB CC(=O)[C@H](Sc1nc2ccccc2s1)c1ccccc1 3218374 MFIXUZCKBTWJDC-HNNXBMFYSA-N 299.420 4.719 0 40 CJAB CCCCCCC1OCC(CC)(CCCC)CO1 4410812 HJFOKDVBMQJSAD-UHFFFAOYSA-N 256.430 4.916 0 40 CJAB Cc1coc2c(C)c3oc(=O)c(C(C)C)c(C)c3cc12 4540408 ADPDMXPRRYZJEP-UHFFFAOYSA-N 270.328 4.588 0 40 CJAB CC[C@H](C)[C@H](C(=O)Nc1cccc(F)c1)c1ccccc1 14427710 FUUPTCXPSHVOLR-GUYCJALGSA-N 285.362 4.594 0 40 CJAB Nc1cc(C(F)(F)F)ccc1OCCC1CCCCC1 14629439 WREMNZKRKUWBEB-UHFFFAOYSA-N 287.325 4.637 0 40 CJAB CCc1ccc(NC(=S)N[C@H](C)c2ccccc2C)cc1 16241037 WXGDIEFWCDVKAF-CQSZACIVSA-N 298.455 4.605 0 40 CJAB Cc1ccc(-c2nc3c(Cl)cccc3s2)cc1N 45920788 JLIMGWIZBQWTAA-UHFFFAOYSA-N 274.776 4.507 0 40 CJAB CCCC1=C(c2ccc(OC)cc2)Cc2cc(OC)ccc21 1595257 MERQWBANCJJRKL-UHFFFAOYSA-N 294.394 4.971 0 40 CJAB c1ccc(COc2ccc(CNc3ccccc3)cc2)cc1 3346264 HDQPAJASLIOZHY-UHFFFAOYSA-N 289.378 4.878 0 40 CJAB CCc1ccc(-c2nc(-c3cccc(N)c3)sc2C)cc1 4245314 KNVSDELZWLFTEN-UHFFFAOYSA-N 294.423 4.930 0 40 CJAB C[C@@H]1CC[C@@H](C2=CS[C@@H]3CCCC[C@@H]3N2)[C@H](C)C1 5328176 NSKBDNFWTVESAJ-AQDIXCGQSA-N 265.466 4.548 0 40 CJAB CCC[C@H](C(=O)Nc1ccc(F)cc1C)c1ccccc1 7748986 KGSBWYHTZZGTAH-INIZCTEOSA-N 285.362 4.657 0 40 CJAB Cc1ccc(NC(=O)N(C[C@H]2C[C@@H]2C)C(C)C)cc1Cl 72296064 HBIWPOOLRXDRHY-QWHCGFSZSA-N 294.826 4.547 0 40 CJAB CC(C)Oc1cc(Cl)c(Br)cc1Cl 89261830 COZAFCAWWXXPPN-UHFFFAOYSA-N 283.980 4.543 0 40 CJAB O=C(c1cccc(F)c1Cl)c1cccc2ccccc12 95917279 LAUALUGFMOJLKD-UHFFFAOYSA-N 284.717 4.863 0 40 CJAB CCCC[C@@H](CC)CNC(=O)CCc1ccc(CC)cc1 224595507 JKZQGQBBUFIFJB-QGZVFWFLSA-N 289.463 4.514 0 40 CJAB O=C(Nc1ccc2c(c1)oc1ccccc12)C1CCCC1 225148138 LCIXOGBLCYDRSU-UHFFFAOYSA-N 279.339 4.715 0 40 CJAB CC[C@H](C(=O)c1ccc(SC)cc1)c1ccccc1 575358691 NYRDSJOPHDNXHD-INIZCTEOSA-N 270.397 4.785 0 40 CJAB O=C(Nc1cccc2cccnc12)c1ccc2ccccc2c1 556582 OQTLJZTUGXNZPM-UHFFFAOYSA-N 298.345 4.640 0 40 CJAB CN1c2ccccc2[C@@H]2C[C@@H](C3CCCCC3)CC[C@@H]21 4830563 BYSNUULVCMLHKJ-IEZWGBDMSA-N 269.432 4.969 0 40 CJAB O=C(Nc1cc(Cl)ccc1F)c1ccc2ccccc2c1 5559553 HHPMIDXNSLVURP-UHFFFAOYSA-N 299.732 4.885 0 40 CJAB Oc1ccc(CSC2CCCCC2)c2cccnc12 5799575 WOSBDTSYUGGPHZ-UHFFFAOYSA-N 273.401 4.506 0 40 CJAB CCN(CC)CCSCc1ccc(Cl)c(Cl)c1 6205223 ZBAWQUHRKCPPBW-UHFFFAOYSA-N 292.275 4.568 0 40 CJAB COc1ccc(CNc2ccccc2Cl)cc1Cl 6230721 ZTNARTIHVOGQCQ-UHFFFAOYSA-N 282.170 4.614 0 40 CJAB Cc1ccc(NC(=O)c2cc3c(s2)CCCCC3)cc1 12577491 ZUIASTINMXRGJS-UHFFFAOYSA-N 285.412 4.578 0 40 CJAB CCc1ccccc1NCc1ccc(Br)cc1 19956298 SFJLHAFZOXOILB-UHFFFAOYSA-N 290.204 4.624 0 40 CJAB CC(C)c1ccc(CNNc2nc3ccccc3s2)cc1 40542187 BWPYUEUKUACEEU-UHFFFAOYSA-N 297.427 4.536 0 40 CJAB C[Si](C)(C)c1c(C(F)(F)F)ccc(Cl)c1Cl 195991479 VGMREEUWOJITKW-UHFFFAOYSA-N 287.184 4.557 0 40 CJAB COc1cccc(-c2nc3c(ccc4ccccc43)o2)c1 216762498 VCMYEEYAIRGREG-UHFFFAOYSA-N 275.307 4.657 0 40 CJAB CC[C@H](C)Oc1c(Cl)cc(Cl)c2cccnc12 225392634 HWQMLFXFYCSCNZ-QMMMGPOBSA-N 270.159 4.719 0 40 CJAB Fc1ccc(-c2nc(-c3ccccc3)c3ccccn23)cc1 134581 BXKXHKIBURERHC-UHFFFAOYSA-N 288.325 4.807 0 40 CJAB Clc1ccccc1Nc1nc2ccccc2nc1Cl 501052 FYLVGEKWPAXNNB-UHFFFAOYSA-N 290.153 4.680 0 40 CJAB CCc1ccc(NCc2ccc(Br)cc2)cc1 575861 ZXSYQGVHGDKMGG-UHFFFAOYSA-N 290.204 4.624 0 40 CJAB CC(=O)O[C@@H](C)[C@@]1(C)CC[C@@H]2CCCC(C)(C)[C@@H]2C1 1633941 JXUFWFKHIKXYRV-FAYQHZLMSA-N 266.425 4.571 0 40 CJAB O=C(CCc1ccc(Cl)cc1)c1ccc(F)c(Cl)c1 2517292 CXPSLZJJHZZRDM-UHFFFAOYSA-N 297.156 4.948 0 40 CJAB CCCCC(=O)Nc1ccccc1Oc1ccccc1 4666476 FIWHSCUQTUGFCO-UHFFFAOYSA-N 269.344 4.608 0 40 CJAB CCc1ccc(Cl)c(CC)c1NC(=O)c1cccs1 5610889 NOQRSEIPMUZWSF-UHFFFAOYSA-N 293.819 4.779 0 40 CJAB CCCC[C@H](O)C[C@@H](Nc1ccccc1)c1ccccc1 6246109 MGANUSXHLSSRPX-RBUKOAKNSA-N 283.415 4.781 0 40 CJAB CCc1ccc(Cl)c(CC)c1NC(=O)c1ccc(C)o1 14663666 VNQSFHMWMJBKDK-UHFFFAOYSA-N 291.778 4.619 0 40 CJAB Cc1cc(OCCNc2cccc(C)c2C)ccc1Cl 19737960 LJRPSSAKHYYGHW-UHFFFAOYSA-N 289.806 4.756 0 40 CJAB C[C@@H](CC(=O)c1ccc(F)cc1F)CC(C)(C)C 37354591 AYAXAIVVFHIYBH-JTQLQIEISA-N 254.320 4.610 0 40 CJAB O=C(c1ccc(F)c(F)c1)c1ccc(Cl)cc1Cl 37357724 DEUFPRCURSHEFF-UHFFFAOYSA-N 287.092 4.503 0 40 CJAB O=C1CCC(C2CCC(c3ccc(F)cc3)CC2)CC1 498047614 IYOATNCEEKCLOZ-UHFFFAOYSA-N 274.379 4.859 0 40 CJAB Fc1ccc(CSc2ncc(-c3ccccc3)cn2)cc1 1397680 IOAFCWHEQPLZHU-UHFFFAOYSA-N 296.370 4.575 0 40 CJAB CC[C@H]1CCCCN1C(=O)/C=C/c1ccc(C(C)C)cc1 1471453 UOTKNQCWYVBOGP-HGZMWJMZSA-N 285.431 4.614 0 40 CJAB CC[C@H](C)c1ccccc1NC(=O)c1ccc(Cl)nc1 2653686 XOLFYCMPGMNROL-NSHDSACASA-N 288.778 4.501 0 40 CJAB COc1ccc(C2=Nc3ccccc3S[C@H](C)C2)cc1 5722878 KTJSEZXWMADWSE-GFCCVEGCSA-N 283.396 4.700 0 40 CJAB C[C@@H](CC(=O)Nc1ccc2ccccc2c1)c1ccccc1 8983300 DJEBFOIUJQQSFW-HNNXBMFYSA-N 289.378 4.972 0 40 CJAB Cc1cc2n(n1)[C@H](c1sccc1C)Nc1c(C)cccc1-2 13123868 LBESTFAWACPCKJ-QGZVFWFLSA-N 295.411 4.509 0 40 CJAB CC(C)c1ccccc1Oc1ccc(N)cc1Cl 14630039 RIJXTSOQTHJOQG-UHFFFAOYSA-N 261.752 4.838 0 40 CJAB Cc1cc(C)c2c(c1)N[C@H](c1cccs1)[C@H]1CCO[C@H]21 16001791 UPRFTXAQTMXIMC-DQYPLSBCSA-N 285.412 4.609 0 40 CJAB CC1(C)[C@H]2CC[C@@]1(C)[C@H](OC(=O)Nc1ccc(F)cc1)C2 100994581 CKTLAWUACUNFFS-KHIZAZIESA-N 291.366 4.589 0 40 CJAB CCOP(=O)(OCC)/C(F)=C\c1ccc(C)cc1 306145629 KYHOWXJSXNDFRR-RAXLEYEMSA-N 272.256 4.529 0 40 CJAB Cc1ccc([C@H](NCc2ccc([C@H]3C[C@@H]3C)o2)C2CCC2)o1 541747731 ZRQXHUSCMVSDGV-XGINMYPSSA-N 299.414 4.935 0 40 CJAB Oc1ccccc1[C@H]1O[C@H]2CCCC[C@@H]2C2=CCCC[C@H]21 519400 OHGDLAIDNZPIJH-LTDCPUDJSA-N 284.399 4.749 0 40 CJAB C[C@@]1(c2ccc3ccccc3c2)OC[C@H](c2ccccc2)O1 1685785 OMUJNHSQLKVMCJ-WOJBJXKFSA-N 290.362 4.801 0 40 CJAB CC(C)c1ccccc1NC(=O)/C=C/c1ccc(F)cc1 1930523 FFDZGYGGKHDSPY-FMIVXFBMSA-N 283.346 4.601 0 40 CJAB CCc1cccc(NC(=S)Nc2ccc(Cl)cc2)c1 3326986 CAUGNWPVTTUZJH-UHFFFAOYSA-N 290.819 4.711 0 40 CJAB CC(C)CC[C@H](CCN1CCCC1)[C@@H]1CCOC(C)(C)C1 4089878 OELYOMNCNGHMHR-QZTJIDSGSA-N 295.511 4.730 0 40 CJAB biogenic c1ccc(C[C@@]2(c3ccccc3)OCc3ccccc32)cc1 4974312 NGYABZQFADLQKB-NRFANRHFSA-N 286.374 4.703 0 40 CJAB COc1ccc2c(c1)C(C)=C[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@H]12 6050505 SVVJNACFRGXLRG-DLVXIWMQSA-N 296.410 4.591 0 40 CJAB O[C@H](c1cccc(Cl)c1)c1cc(Cl)cc(Cl)c1 15441343 ZMTMMOKKPHMKDQ-CYBMUJFWSA-N 287.573 4.729 0 40 CJAB CCN1CCCC[C@H]1c1ccc(SC(C)(C)C)nc1 72217378 PSJDMMCBRIGYNV-AWEZNQCLSA-N 278.465 4.519 0 40 CJAB Cc1ccc2cc(C=O)c(Sc3ccccc3)nc2c1 89261589 SRZQGZPBOAQDGZ-UHFFFAOYSA-N 279.364 4.507 0 40 CJAB Fc1ccccc1Nc1ncnc(Cl)c1-c1ccccc1 217689119 DLMRPBLPZQCFCK-UHFFFAOYSA-N 299.736 4.680 0 40 CJAB CCCCc1ccc(NC(=O)Cc2ccc(CC)cc2)cc1 223659690 LPDFEGMMRFPMTK-UHFFFAOYSA-N 295.426 4.773 0 40 CJAB CC(C)C[C@@H](N)C1(c2ccccc2C(F)(F)F)CCC1 1772714869 BDKRTOPQPZHTNU-CQSZACIVSA-N 285.353 4.501 0 40 CJAB COc1cc(C)c(-c2c(C)cc(OC)cc2C)c(C)c1 339319 VLLFOQAULYOYKA-UHFFFAOYSA-N 270.372 4.604 0 40 CJAB Cc1ccc(-c2cc3ccccc3nc2Cl)cc1 1397794 OHNVWDNZOIYYEU-UHFFFAOYSA-N 253.732 4.864 0 40 CJAB Cc1cc(C)cc(C(=O)CCc2ccc(Cl)cc2)c1 2517289 YXRANZUQENNUSQ-UHFFFAOYSA-N 272.775 4.772 0 40 CJAB COc1ccccc1Nc1cc(C)nc2ccc(C)cc12 6814617 GPMCJXTXRKLTPY-UHFFFAOYSA-N 278.355 4.604 0 40 CJAB CC(C)c1ccc(Oc2c(N)cccc2Cl)cc1 14629286 FMBWABIQPXFXEX-UHFFFAOYSA-N 261.752 4.838 0 40 CJAB CSc1ncc(-c2ccc(C)cc2)n1-c1ccc(F)cc1 44087053 QXSFGWRGPDTEKI-UHFFFAOYSA-N 298.386 4.709 0 40 CJAB Cc1c(F)cccc1NC(=O)Nc1ccc(F)cc1Cl 51354537 SSDFCSZQGLYCTG-UHFFFAOYSA-N 296.704 4.571 0 40 CJAB Clc1ccc(Cl)c(-c2nc3cc(Cl)cnc3o2)c1 78407004 ISDFSRNXUYQTPY-UHFFFAOYSA-N 299.544 4.850 0 40 CJAB Cc1csc(-c2csc(Nc3cnccc3C)n2)c1 96124458 VAIYRBUCFDCUGU-UHFFFAOYSA-N 287.413 4.627 0 40 CJAB Cc1cc2c(cc1C=O)[C@@H](C)CC(C)(C)N2CC(C)C 223184807 UEUXWIZLVJQVJI-AWEZNQCLSA-N 273.420 4.556 0 40 CJAB C[C@]12CC=CC[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](O)CC[C@H]12 263596013 FEOWWOCANLUVIT-KTMCWGTLSA-N 274.448 4.556 0 40 CJAB CCCCC(=O)c1cc(C(F)(F)F)ccc1Cl 394793267 JVNPBRBJWIRSJT-UHFFFAOYSA-N 264.674 4.732 0 40 CJAB O=c1cc(-c2ccc(Cl)cc2)oc2ccc(Cl)cc12 57938 JSKLFWYOKPWRSQ-UHFFFAOYSA-N 291.133 4.767 0 40 CJAB biogenic COc1ccccc1Nc1nc(-c2ccccc2)cs1 349413 KCBJKFUEZACDSD-UHFFFAOYSA-N 282.368 4.562 0 40 CJAB Cc1ccc(-c2csc(-c3ccc(O)cc3)n2)s1 20311558 LCXJEXZYEUKYQJ-UHFFFAOYSA-N 273.382 4.553 0 40 CJAB Cc1cc(C)cc(C(=O)c2cc(Cl)cc(Cl)c2)c1 43210138 VTNCMOCKJBXOMZ-UHFFFAOYSA-N 279.166 4.841 0 40 CJAB O=C(c1ccc(F)cc1)c1ccc2c(c1)oc1ccccc12 226296756 YEFOAEZZVBRZBX-UHFFFAOYSA-N 290.293 4.956 0 40 CJAB CC[C@@H](C)C(=O)c1ccc(C(F)(F)F)c(Cl)c1 575360616 NRGKHMNQTLOUBU-SSDOTTSWSA-N 264.674 4.588 0 40 CJAB Cc1ccc(N(C)C(=O)Oc2ccc3ccccc3c2)cc1 79614 RTMVSNCAIGHWMY-UHFFFAOYSA-N 291.350 4.783 0 40 CJAB Cc1[nH]c2ccccc2c1SCc1ccccc1 1869964 LONJHSQLGJHHKK-UHFFFAOYSA-N 253.370 4.769 0 40 CJAB CC(=O)[C@@H](Sc1nc2ccccc2s1)c1ccccc1 3218375 MFIXUZCKBTWJDC-OAHLLOKOSA-N 299.420 4.719 0 40 CJAB CSc1cc(C(C)C)c2cc(Cl)ccc2n1 5384643 AXEXQJKCYZYPOX-UHFFFAOYSA-N 251.782 4.734 0 40 CJAB C(=C/c1nnc(SCc2ccccc2)o1)\c1ccccc1 5773834 JCNZPHHGVHTHOC-VAWYXSNFSA-N 294.379 4.532 0 40 CJAB CCCC[C@H](CC)CNC(=O)CCSc1ccccc1 59244610 PATABGKMDAMSJQ-HNNXBMFYSA-N 293.476 4.501 0 40 CJAB Brc1cccc(-c2cc3ccccc3s2)n1 96190818 IBTOWHMKBXYTKK-UHFFFAOYSA-N 290.185 4.726 0 40 CJAB O=c1c(-c2ccccc2)c(-c2ccccc2)[nH]c2ccccc12 990210 VEGQQKXISPLKFE-UHFFFAOYSA-N 297.357 4.862 0 40 CJAB CC[C@H](c1ccc(O)c(F)c1)[C@@H](CC)c1ccc(O)cc1 1608977 ILINIAJBGBCWBF-JKSUJKDBSA-N 288.362 4.924 0 40 CJAB Cc1ccc(CN[C@@H](C)C23CC4CC(CC(C4)C2)C3)s1 8551027 YATZPLFWUIZLAP-IILDEKEXSA-N 289.488 4.751 0 40 CJAB Cc1ccc(SCC(=O)Nc2c(C)cc(C)cc2C)cc1 15186954 AFHCENJSNYRMPA-UHFFFAOYSA-N 299.439 4.651 0 40 CJAB Clc1cccc(COc2cccc(Br)c2)c1 21809863 RZGMBPPYGHBDHJ-UHFFFAOYSA-N 297.579 4.682 0 40 CJAB c1ccc([C@H](Nc2ccccn2)c2c[nH]c3ccccc23)cc1 73733947 HMQIYTWGRNZYFU-FQEVSTJZSA-N 299.377 4.764 0 40 CJAB C[C@@H](NC(=O)c1cccc(F)c1)c1ccc(C(C)(C)C)cc1 224957074 VHHTWKLLWSUISH-CYBMUJFWSA-N 299.389 4.614 0 40 CJAB Cc1cc(C)c(NC(=O)c2cc(C)c(C)cc2C)c(C)c1 225643043 DXZUAQZQPCLYAD-UHFFFAOYSA-N 281.399 4.789 0 40 CJAB Cc1ccc(SCc2cn3cc(Cl)ccc3n2)cc1 193596 KROYHUDRJMNMFD-UHFFFAOYSA-N 288.803 4.588 0 40 CJAB COc1c(Cl)cc(Cl)cc1CNc1ccccc1 576466 FFPFNMXNWCJJGM-UHFFFAOYSA-N 282.170 4.614 0 40 CJAB Nc1ccc2c(c1)CC1c3ccccc3C(C2)c2ccccc21 1620238 TZSMDIXYEXNDEE-UHFFFAOYSA-N 297.401 4.645 0 40 CJAB CCOP(=O)(OCC)Oc1cc(C)c(Cl)c(C)c1 1719939 ULUIEXJNXPINDR-UHFFFAOYSA-N 292.699 4.517 0 40 CJAB Cc1ccc2c(c1)SCc1c-2[nH]c2ccccc12 1754877 BVBVHIXQTVAMFQ-UHFFFAOYSA-N 251.354 4.749 0 40 CJAB CCCCCC(=O)Nc1ccc(Nc2ccccc2)cc1 5927080 XDDGSHMMZLOORM-UHFFFAOYSA-N 282.387 4.949 0 40 CJAB CCOC(=O)/C=C(C)/C=C\C[C@@H](C)CCCC(C)C 11616550 FYQGBXGJFWXIPP-KZRHFRDFSA-N 266.425 4.905 0 40 CJAB CC(C)c1ccccc1NC(=O)c1ccc2ccccc2n1 13003086 INARNFXIOQZNND-UHFFFAOYSA-N 290.366 4.611 0 40 CJAB Cc1cc(-c2csc(NCc3ccccc3)n2)ccc1F 44928830 KZDHKFQGJPCUBF-UHFFFAOYSA-N 298.386 4.870 0 40 CJAB CCc1ccc(-c2nc3ccc(C)cc3s2)cc1 45923455 FSPGDVRAIZVDSG-UHFFFAOYSA-N 253.370 4.834 0 40 CJAB CCCCN1CCC[C@@H]1c1ccc(SC(C)(C)C)nc1 72217366 DAHMARWLNIUVJG-OAHLLOKOSA-N 292.492 4.909 0 40 CJAB CCCCCC[C@@H]1O[C@H]1CCCCCCCC(=O)O 141583473 LJHZTUXMTXHFAK-GJZGRUSLSA-N 270.413 4.540 0 40 CJAB CC[C@H](NC(=O)c1ccc(C)c(C)c1)c1ccc(C)cc1C 224536137 FRGWHJSIESKIEL-IBGZPJMESA-N 295.426 4.801 0 40 CJAB c1ccc(CCCCc2ccc3ccccc3n2)cc1 1592124 NXCIAZAWFKEIKC-UHFFFAOYSA-N 261.368 4.800 0 40 CJAB CC(C)=CCC/C(C)=C/CNCCc1c[nH]c2ccccc12 1734713 YENZYGJEKHJGEY-GZTJUZNOSA-N 296.458 4.993 0 40 CJAB Cc1ccc(NC(=O)CSc2ccc(C)cc2C)c(C)c1 3403572 ZDZNYKDLVNKTLR-UHFFFAOYSA-N 299.439 4.651 0 40 CJAB c1ccc(C(N[C@H]2C[C@H]3CC[C@@H]2C3)c2ccccc2)cc1 4072776 UDAMPHDUMLOMJL-IPELMVKDSA-N 277.411 4.554 0 40 CJAB C[C@H](NC(=O)c1cccs1)c1ccc(C(C)(C)C)cc1 10111781 QOYROBFBNGRXRP-LBPRGKRZSA-N 287.428 4.537 0 40 CJAB S=c1ssc(Oc2ccccc2)c1Cl 15083198 LEPYFTHFMLZGBB-UHFFFAOYSA-N 260.792 4.985 0 40 CJAB O=Cc1ccc(-c2ccc(Cl)cc2C(F)(F)F)s1 37335152 WCXJCCMSVLLWRS-UHFFFAOYSA-N 290.693 4.900 0 40 CJAB in-vitro CCc1ccc([C@@H](C)N[C@@H](C)c2cccc(OC)c2)cc1 37508153 FOAADCHFMZCXGB-CABCVRRESA-N 283.415 4.669 0 40 CJAB Cc1ccc(C2=C[C@H]3CC[C@H](C2)N3Cc2ccccc2)cc1 100464960 MJVZZKKXVUVDLQ-NHCUHLMSSA-N 289.422 4.815 0 40 CJAB CCNc1ccc2oc(-c3ccccc3Cl)nc2c1 226283084 WLEYLEKXXZQLOB-UHFFFAOYSA-N 272.735 4.580 0 40 CJAB CCCC(CCC)C(=O)c1ccc(F)c(Cl)c1 575357762 ONNRZAKCKLDSHS-UHFFFAOYSA-N 256.748 4.878 0 40 CJAB Cc1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1C 288350 DZRVHNRWIMDNRM-UHFFFAOYSA-N 293.288 4.575 0 40 CJAB Cc1ccc(Nc2ncnc3cc(Cl)ccc23)cc1C 1387049 ALJDVBCFJOCCQD-UHFFFAOYSA-N 283.762 4.644 0 40 CJAB CSc1ccccc1CCC(=O)c1ccccc1Cl 2516622 ZAXPHSGWVTZKMQ-UHFFFAOYSA-N 290.815 4.877 0 40 CJAB CC[C@H](C)c1ccccc1NC(=O)[C@@H](C)Oc1ccccc1 4666321 ZUBRCROIEYWGMF-LSDHHAIUSA-N 297.398 4.606 0 40 CJAB CCCCNCc1ccc(-c2cc(Cl)ccc2C)o1 20158645 QXRHMZBKHBVUBU-UHFFFAOYSA-N 277.795 4.798 0 40 CJAB Cc1cc(C(=O)N[C@H](c2cccs2)C(C)C)sc1C 21494433 OSZRBYZASARSNW-AWEZNQCLSA-N 293.457 4.554 0 40 CJAB CC(C)c1ccccc1NC(=O)N(C)CC1CCCCC1 43230751 NOIOPUSRPPBQED-UHFFFAOYSA-N 288.435 4.854 0 40 CJAB Cc1cccc(Nc2ncnc3c2sc2ccccc23)c1 68755700 LPPJGAAOZPRRNQ-UHFFFAOYSA-N 291.379 4.897 0 40 CJAB CCOc1ccc(Cl)cc1CNc1ccccc1CC 409117487 NZKMSMNERGGVPP-UHFFFAOYSA-N 289.806 4.913 0 40 CJAB O=C(Cc1ccccc1)c1ccc(Cl)cc1C(F)(F)F 575360928 LZMMXIHVBNCGQX-UHFFFAOYSA-N 298.691 4.784 0 40 CJAB CC[C@H](C(=O)c1cc(OC)ccc1Cl)c1ccccc1 575360980 XMEKCPPKXOMMNG-AWEZNQCLSA-N 288.774 4.725 0 40 CJAB FC(F)c1c[nH]c2cc(OCc3ccccc3)ccc12 575629310 PPLYEZPXEOFRMO-UHFFFAOYSA-N 273.282 4.685 0 40 CJAB Cc1ccc(OC(=O)c2ccc(-c3ccccc3)cc2)cc1 999071 YPMMEXWAXISSBH-UHFFFAOYSA-N 288.346 4.881 0 40 CJAB CCOc1c(Cl)c(Cl)cc(Cl)c1Cl 1577719 JNYKCZWIYVXSTN-UHFFFAOYSA-N 259.947 4.699 0 40 CJAB Cc1ccc(-c2nc(-c3cccc(N)c3)sc2C)cc1 4245337 QIQMNLQDZIDQJF-UHFFFAOYSA-N 280.396 4.676 0 40 CJAB CC(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)s1 6159109 BJQZMUPNZWLRMA-UHFFFAOYSA-N 270.275 4.637 0 40 CJAB Cc1cccc(NC(=O)c2cc3cc(Cl)ccc3o2)c1C 8007262 NGKPMOZJXHKTSU-UHFFFAOYSA-N 299.757 4.955 0 40 CJAB CC(=O)c1c(C)nc2c(oc3ccccc32)c1-c1ccco1 8718055 BKKUCBILFQIGHF-UHFFFAOYSA-N 291.306 4.752 0 40 CJAB Clc1ccc(-c2nc3c(Cl)cccc3[nH]2)cc1 20156685 GEEQNQFIRDYFFY-UHFFFAOYSA-N 263.127 4.537 0 40 CJAB Cc1cc(C)c2nc(Nc3ccccc3)cc(C)c2c1 41127793 NVTJJWZQTAOJAT-UHFFFAOYSA-N 262.356 4.904 0 40 CJAB CC1=C(C)[C@]2(C)[C@@]1(C)[C@@]1(C)N(c3ccccc3)N=N[C@]21C 45070070 SASJXELBNDHQAJ-XMTFNYHQSA-N 281.403 4.767 0 40 CJAB Cc1ccc2oc(/C=C\c3ccc(Cl)cc3)nc2c1 71613077 UTZKJDPSSYRTTH-UITAMQMPSA-N 269.731 4.960 0 40 CJAB c1ccc(C2CCN(c3ccnc4ccsc34)CC2)cc1 78904384 HCYBJHMMMYQPHQ-UHFFFAOYSA-N 294.423 4.680 0 40 CJAB CCOc1ccc(Cl)cc1CNc1ccc(C)cc1 106960658 VYYZNTPTUXAFKJ-UHFFFAOYSA-N 275.779 4.659 0 40 CJAB COc1c(C)cc(C(=O)C[C@H](C)CC(C)(C)C)cc1C 213584337 HMBYHMWCHIMYGI-LBPRGKRZSA-N 276.420 4.957 0 40 CJAB Cc1cc(CO)cc(C)c1OCc1cccc2ccccc12 216725790 YBCJDUSMRIFSRV-UHFFFAOYSA-N 292.378 4.528 0 40 CJAB CCCC[C@@H](CC)C(=O)c1cc(Br)cs1 382704313 DWNTZDJCOLSRGG-SECBINFHSA-N 289.238 4.910 0 40 CJAB CCOc1ccc(Cl)cc1CNc1cccc(C)c1C 409117367 LMCZYQIDQFFHBA-UHFFFAOYSA-N 289.806 4.968 0 40 CJAB CCCC(=O)Nc1ccc2oc(-c3ccccc3C)nc2c1 556096 FGEGUIJVUUOXHP-UHFFFAOYSA-N 294.354 4.542 0 40 CJAB Clc1ccccc1-c1nc(Cl)c2sccc2n1 4050838 CWEOZFYHWWTMLH-UHFFFAOYSA-N 281.167 4.665 0 40 CJAB Cc1ccc(NC(=O)Nc2cc(F)cc(F)c2)cc1Cl 44845151 AFKHHOHJHOBXAH-UHFFFAOYSA-N 296.704 4.571 0 40 CJAB CCCCOc1ccc2ccccc2c1Br 71136751 AYJCJPHRTNIEQD-UHFFFAOYSA-N 279.177 4.781 0 40 CJAB Cc1c(Cl)cccc1C(=O)c1cccc(Cl)c1 95916372 AKKUGMQNKKSFIY-UHFFFAOYSA-N 265.139 4.533 0 40 CJAB Cc1cc(C(=O)c2cccc(F)c2Cl)ccc1Cl 95916514 YNEWFNNTEHXYQN-UHFFFAOYSA-N 283.129 4.672 0 40 CJAB CCNc1ccc2oc(-c3cccc(Cl)c3)nc2c1 226283492 XKSDCWKXDLQLDS-UHFFFAOYSA-N 272.735 4.580 0 40 CJAB O[C@H]1/C(=C/[C@@H]2CC=CCC2)CC/C1=C\[C@H]1CC=CCC1 255190177 VMCGLOFKWZYZCS-ZHRLGUJISA-N 270.416 4.707 0 40 CJAB O=C(CCC1CCCC1)Nc1cccc(Cl)c1Cl 364443 BLNXCAAPJWPNOV-UHFFFAOYSA-N 286.202 4.902 0 40 CJAB Cc1ccc(C(=O)Nc2cccc3ccccc23)c(C)c1 557903 TYWNELZLPWYFAA-UHFFFAOYSA-N 275.351 4.709 0 40 CJAB CSc1nc2ccccc2n1Cc1ccc(C(C)C)cc1 561380 BTVCIFCIADFRLH-UHFFFAOYSA-N 296.439 4.930 0 40 CJAB c1ccc(C2(c3ccccc3)CCc3ccccc3O2)cc1 1023974 FHPFDARTYIVMLC-UHFFFAOYSA-N 286.374 4.955 0 40 CJAB CCCC[C@@H]([C@H](O)c1ccc(C(C)C)cc1)N(CC)CC 1595070 CFGUECAJWJKTOW-RBUKOAKNSA-N 291.479 4.744 0 40 CJAB Cc1ccccc1C(=O)c1ccccc1Cc1ccccc1 1654285 QZYMQWFAFCSLBP-UHFFFAOYSA-N 286.374 4.817 0 40 CJAB O=C(Nc1ccc(Cl)cc1)c1cc2c(s1)CCCC2 3200549 UIWOZUBLWRGJDB-UHFFFAOYSA-N 291.803 4.533 0 40 CJAB Cc1cc(C)cc(NC(=S)Nc2ccc(F)cc2C)c1 6963312 KTXVROOBZZDSLB-UHFFFAOYSA-N 288.391 4.560 0 40 CJAB CCCOc1ccc(CNc2ccc(OC(C)C)cc2)cc1 19738262 NOCHYRYXHKFRCW-UHFFFAOYSA-N 299.414 4.875 0 40 CJAB CN[C@H]1CC[C@H](c2ccc(Cl)cc2)c2ccccc21 39643384 LLMOMOOMHWFGRN-PBHICJAKSA-N 271.791 4.526 0 40 CJAB in-vitro CC(C)CC(=O)c1cc(C(F)(F)F)ccc1Cl 49856154 BCSAPRYRLHLIPW-UHFFFAOYSA-N 264.674 4.588 0 40 CJAB Cc1ccc(NC(=S)Nc2ccc(F)c(C)c2)c(C)c1 71760586 JHCBSUIKKDTRRC-UHFFFAOYSA-N 288.391 4.560 0 40 CJAB CCO[C@H](C)c1ccc(Br)c2ccccc12 85391262 AFKLOUHRQMNJJO-SNVBAGLBSA-N 279.177 4.700 0 40 CJAB c1ccc(P2[C@H]3CCCC[C@@H]3[C@H]3CCCC[C@H]32)cc1 90751822 QOLWHCLVGDUQQY-ZWRCUJBNSA-N 272.372 4.925 0 40 CJAB Fc1ccc(SCc2ccc(Cl)c(F)c2)cc1 95733215 VIZVDZZFYPNIRA-UHFFFAOYSA-N 270.731 4.911 0 40 CJAB CC[C@@H](NC(=O)c1ccc(C)c(C)c1)c1ccc(C)cc1C 224536090 FRGWHJSIESKIEL-LJQANCHMSA-N 295.426 4.801 0 40 CJAB CCC[C@H](C)NC(=O)c1cc2c(ccc3ccccc32)o1 408621393 RQUCYOOOFINIHK-LBPRGKRZSA-N 281.355 4.504 0 40 CJAB Clc1cccc(Nc2ncnc3ccccc23)c1Cl 76904 NIXXUWRPJWRXRI-UHFFFAOYSA-N 290.153 4.680 0 40 CJAB O=Cc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl 1640934 XFFTWZZGUGZURK-UHFFFAOYSA-N 278.349 4.766 0 40 CJAB c1ccc(-c2ccc(-c3csc4cccc[n+]34)cc2)cc1 1653692 YXSUIJNKIXMZKM-UHFFFAOYSA-N 288.395 4.821 0 40 CJAB CC[C@@H]1Nc2ccccc2[C@@H](Nc2ccccc2)[C@H]1C 4794680 OZEMBMIHOJYMLU-OWQGQXMQSA-N 266.388 4.680 0 40 CJAB CC(C)(C)CC(=O)Nc1ccc2[nH]c3ccccc3c2c1 44781877 OQYWEESIQKLUNJ-UHFFFAOYSA-N 280.371 4.696 0 40 CJAB CN(C)/C=C1/CCCc2c1oc(-c1ccccc1)cc2=S 55129452 WFAWAHDWCKNWDO-OWBHPGMISA-N 297.423 4.915 0 40 CJAB CCCN1CCCC[C@H]1c1ccc(SC(C)(C)C)nc1 72217380 BRBLJHZATKQOAZ-HNNXBMFYSA-N 292.492 4.909 0 40 CJAB CC1=CC[C@@H]([C@H]2OC[C@@H]3[C@@H](C)C=C(C)[C@H]2[C@H]3C)CC1 105365326 VTXVEGAHFHYVAS-UGSRVDBUSA-N 260.421 4.596 0 40 CJAB Cc1ccccc1-c1nc2cc(-n3cccc3)cc(C)c2o1 226246372 GNAUNYDNVPSVOW-UHFFFAOYSA-N 288.350 4.902 0 40 CJAB CCC(CC)C(=O)c1cc(Cl)cc(F)c1Cl 309514792 TWQMRILMPWSVFU-UHFFFAOYSA-N 263.139 4.751 0 40 CJAB Cc1ccc(C(=O)N2CCC[C@@H]2c2ccccc2Cl)cc1 515928268 FMTADYVDRBINJZ-QGZVFWFLSA-N 299.801 4.626 0 40 CJAB CC(C)c1[nH]c2cccc(C(F)(F)F)c2c(=O)c1C(C)C 685938344 IYFACTQQPRFNAZ-UHFFFAOYSA-N 297.320 4.794 0 40 CJAB CC(C)(C)c1ccc(OC(=O)Nc2ccccc2)cc1 47013 GNLRBUXTMCTMQI-UHFFFAOYSA-N 269.344 4.595 0 40 CJAB Cc1cc(C)cc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 311513 RQQNWXJIRQZHPB-UHFFFAOYSA-N 281.399 4.853 0 40 CJAB Cc1ccn2cc(-c3ccc(-c4ccccc4)cc3)nc2c1 1255038 NQPDJKZNBMWLFW-UHFFFAOYSA-N 284.362 4.977 0 40 CJAB biogenic Cc1ccc2c(c1)c1nc(C)sc1n2Cc1ccccc1 2340522 CEODNDZVELLPTR-UHFFFAOYSA-N 292.407 4.916 0 40 CJAB CSc1ccc(CCC(=O)c2ccc(Cl)cc2)cc1 2516659 KXESQMXLGVAMQX-UHFFFAOYSA-N 290.815 4.877 0 40 CJAB CSc1ccc(C(=O)CCc2c(C)cccc2C)cc1 2517589 UEKCKQJXGVFIOF-UHFFFAOYSA-N 284.424 4.841 0 40 CJAB Cc1cccc(C(=O)CCc2cc(F)c(F)c(F)c2)c1C 2517855 MKRQHLKWVFQVEC-UHFFFAOYSA-N 292.300 4.536 0 40 CJAB CSc1cccc(C(=O)Nc2cccc3ccccc23)c1 4517526 JFJICQWGJRQTSC-UHFFFAOYSA-N 293.391 4.814 0 40 CJAB Cc1cccc(C)c1Nc1cc(C)c2ccccc2n1 5589846 KDYAUNOITDSPLP-UHFFFAOYSA-N 262.356 4.904 0 40 CJAB Cc1cc(Oc2ccc(Cl)cc2N)cc(C)c1Cl 14629401 MGBFXRZKNPFFJT-UHFFFAOYSA-N 282.170 4.985 0 40 CJAB CC(/C=C\c1ccc(C)c(C)c1C)=C/c1cc(C)cc(=O)o1 17140118 ZGHSJRVWPYNXQS-RXTIBHSBSA-N 294.394 4.990 0 40 CJAB CCc1ccccc1NC(=S)N(CC)c1cccc(C)c1 72332201 FTDFVEYIUKBGQT-UHFFFAOYSA-N 298.455 4.781 0 40 CJAB Cc1ccsc1CNCc1csc2ccccc12 75675508 NWIKOYURDCSBOR-UHFFFAOYSA-N 273.426 4.561 0 40 CJAB FC(F)(F)c1ccc(C(Cl)(Cl)Cl)cc1 90557495 NTFZDVDWIVFEEI-UHFFFAOYSA-N 263.473 4.532 0 40 CJAB CC[C@H](C(=O)c1ccccc1OC(F)F)c1ccccc1 575361286 WRLICUWBYFZIFL-ZDUSSCGKSA-N 290.309 4.665 0 40 CJAB CC[C@@H](C)C(=O)Nc1c(C(C)C)cccc1C(C)C 365361 YGVXOCIIHNEWQK-CYBMUJFWSA-N 261.409 4.918 0 40 CJAB Cc1ccc(OC(=O)c2ccc(C(C)(C)C)cc2)cc1C 482147 KMKUKFVFSRAZHN-UHFFFAOYSA-N 282.383 4.820 0 40 CJAB CCCCC(=O)Nc1nc(-c2cc(C)ccc2C)cs1 2025841 OWHZZRVGGIARHM-UHFFFAOYSA-N 288.416 4.556 0 40 CJAB CCOP(=O)(C[C@@H](C)[C@@H]1CC=C(C)CC1)OCC 5081043 GJGRRFCWPJYRAX-ZIAGYGMSSA-N 274.341 4.635 0 40 CJAB Cc1ccc(NC(=O)c2ccc(-c3cccs3)cc2)cc1 5541623 DTSLQVGTNPRRHG-UHFFFAOYSA-N 293.391 4.976 0 40 CJAB CCCn1c(NCc2ccc(CC)cc2)nc2ccccc21 13361846 MQZRYFIICDQKFW-UHFFFAOYSA-N 293.414 4.621 0 40 CJAB O=C(O)c1ccc(-c2cc(=S)c3ccccc3o2)cc1 26771003 CBSHRRZDFBSOMF-UHFFFAOYSA-N 282.320 4.527 0 40 CJAB CCc1ccc([C@@H](C)N[C@H](CC)c2ccncc2)s1 97017094 OJHGVVULSKYDNG-IUODEOHRSA-N 274.433 4.507 0 40 CJAB O=C1CC(=C/c2ccccc2)/C(=C\c2ccccc2)C1 104255541 OATKHHFUNSQQMG-WHYMJUELSA-N 260.336 4.517 0 40 CJAB CCCN1C(=O)/C(=C\c2ccc(CC)s2)c2ccccc21 409133534 MVEMQIDGTYKBJI-VBKFSLOCSA-N 297.423 4.608 0 40 CJAB Clc1ccccc1[C@@H]1O[C@H]1c1ccccc1Cl 41144 CYHHHQOGWYZTGK-KBPBESRZSA-N 265.139 4.806 0 40 CJAB Cc1cc(C)c2sc(-c3ccccc3)cc(=O)c2c1 358838 CLRJZYLQRVYHTD-UHFFFAOYSA-N 266.365 4.545 0 40 CJAB CC[C@@H](C)c1ccccc1NC(=O)c1cccs1 569709 JGNKXUSHXJVUDI-LLVKDONJSA-N 259.374 4.514 0 40 CJAB Cc1cccc(Cn2c(C(C)(C)C)cc3cccnc32)c1 1402656 JTMZNFHJPKPQDT-UHFFFAOYSA-N 278.399 4.691 0 40 CJAB Cc1cc(C)c(C(=O)Oc2ccc3ccccc3c2)c(C)c1 1597001 LNWIRRLKHOIPNW-UHFFFAOYSA-N 290.362 4.984 0 40 CJAB Cc1ccccc1C1(O)[C@H]2CCCC[C@H]2[C@H]2CCCC[C@@H]21 4760476 LTGIRQYQEAEJJF-OTGSYLNBSA-N 284.443 4.809 0 40 CJAB Cc1ccc(C(=O)CC23CC4CC(CC(C4)C2)C3)s1 4837364 MXISABDXRQWCPB-UHFFFAOYSA-N 274.429 4.846 0 40 CJAB CSc1ccc2nc(NCc3ccccc3)sc2c1 5122871 MSNOIMAMJPYPAQ-UHFFFAOYSA-N 286.425 4.630 0 40 CJAB O=C(NC1CCCCCCC1)c1cccc(C(F)(F)F)c1 6251108 WKCALVNEUFAUCT-UHFFFAOYSA-N 299.336 4.548 0 40 CJAB Clc1ccc([C@@H]2Nc3ccccc3[C@@H]3OCC[C@H]23)cc1 7098243 MWWHXZPAPQDRES-PVAVHDDUSA-N 285.774 4.584 0 40 CJAB Fc1ccccc1-c1ccc(CNC2CCCCC2)o1 7524283 VVHDKSHYAABJGV-UHFFFAOYSA-N 273.351 4.508 0 40 CJAB CCCCC[C@H](C)Oc1ccc(C(F)(F)F)cc1N 8702517 QFCAJRFHYCQFAU-JTQLQIEISA-N 275.314 4.635 0 40 CJAB c1ccc2nc(CCc3ccc4ccccc4n3)ccc2c1 13283860 UNTWGCFMZHHWQQ-UHFFFAOYSA-N 284.362 4.568 0 40 CJAB Cc1ccc(NC(=S)Nc2cccc(C)c2C)c(F)c1 16181637 YQOSPOFWIRSGPX-UHFFFAOYSA-N 288.391 4.560 0 40 CJAB Nc1ccccc1SCc1cccc2ccccc12 19809516 OJRDSQOKURLLHG-UHFFFAOYSA-N 265.381 4.714 0 40 CJAB Fc1ccc(NCc2cccc3ccccc23)cc1 20546682 YZQPXXNDXBPTBR-UHFFFAOYSA-N 251.304 4.591 0 40 CJAB CCC[C@H](C)NC(=O)c1ccc(-c2ccc(Cl)cc2)o1 22623731 VIUFTZQJZSPRTM-NSHDSACASA-N 291.778 4.518 0 40 CJAB Cc1ccc(-c2cc(CSc3ccc(O)cc3)on2)cc1 38079160 OBGBIEZWXUQIGB-UHFFFAOYSA-N 297.379 4.648 0 40 CJAB CSc1ccc(CN2CCC[C@H]2c2ccsc2)cc1 48273310 SIOMAUHCFVOTNS-INIZCTEOSA-N 289.469 4.807 0 40 CJAB Cc1occc1C(=O)Oc1ccc2oc3ccccc3c2c1 59497584 SONJRSBPMBXFNT-UHFFFAOYSA-N 292.290 4.707 0 40 CJAB Cc1cc(N)c2oc(-c3cccc4ccccc34)nc2c1 70461440 JVTWDPQWFCNZSR-UHFFFAOYSA-N 274.323 4.539 0 40 CJAB C[Si](C)(C)C12C[C@@H]3C[C@H](CC(Br)(C3)C1)C2 169806155 HVYYOYCLSZUXOR-OKZRHMCRSA-N 287.317 4.813 0 40 CJAB COc1ccc(NCC2CCCCC2)cc1C(F)(F)F 199570953 GUJXUBPRSGLTJD-UHFFFAOYSA-N 287.325 4.706 0 40 CJAB CCCCCCNC(=O)O[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C 221960955 OLZHTZBRGAQXKS-JKIFEVAISA-N 281.440 4.508 0 40 CJAB Cc1ccc(C(=O)C(F)(F)C(F)(F)F)c2ccccc12 235782765 HWBIBHUSZPMRLJ-UHFFFAOYSA-N 288.215 4.529 0 40 CJAB Cc1ccc(C(C)C)c(OC(=O)C2CCCCC2)c1 362730 YZNVCZMOXSIAIZ-UHFFFAOYSA-N 260.377 4.604 0 40 CJAB CCCCc1ccc(C(=O)N[C@H](C)c2ccccc2)cc1 2030495 YMPHPJYYXBEIEH-OAHLLOKOSA-N 281.399 4.520 0 40 CJAB Cc1ccc(NC(=O)c2ccc(F)c3ccccc23)cc1 3153525 AFBSRPMPBZPSQH-UHFFFAOYSA-N 279.314 4.540 0 40 CJAB CCCCc1noc(-c2ccc(-c3ccccc3)cc2)n1 3208370 UTMIAWKKXSSPTG-UHFFFAOYSA-N 278.355 4.746 0 40 CJAB CSc1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1 6019879 YVKDUIAAPBKHMJ-RBUKOAKNSA-N 295.451 4.691 0 40 CJAB in-vitro Clc1cccc([C@@H]2Nc3ccccc3[C@@H]3OCC[C@H]23)c1 7098254 CTXWLNPVLNVLRL-PVAVHDDUSA-N 285.774 4.584 0 40 CJAB C(=C/c1nccc2c1[nH]c1ccccc12)\c1ccccc1 13634514 WUOUVVQREBRKTE-ZHACJKMWSA-N 270.335 4.887 0 40 CJAB Clc1nc(C2CCCCC2)nc2sc3c(c12)CCC3 21804831 FXFLGIZZQMRRFB-UHFFFAOYSA-N 292.835 4.881 0 40 CJAB in-vitro C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](F)CC[C@@]43C)[C@@H]1CCC2=O 34573743 XSBKZRQOPNVGLF-HLUDHZFRSA-N 292.438 4.936 0 40 CJAB CCCCc1ccc(C(=O)c2cncc3ccccc23)cc1 45028901 DZCOUWJTZGSCPV-UHFFFAOYSA-N 289.378 4.808 0 40 CJAB Fc1cccc(-c2cccnc2-c2cccc(F)c2)c1 47205611 CCZJGSYCVCGZDV-UHFFFAOYSA-N 267.278 4.694 0 40 CJAB O=C(c1ccc2c(c1)CCCC2)N(C1CCCCC1)C1CC1 48262708 YEOLJGMBGJMKPQ-UHFFFAOYSA-N 297.442 4.503 0 40 CJAB Cc1ccc2nc(Nc3nc4ccc(F)cc4s3)oc2c1 57352971 IWGPPFWYOKEWKI-UHFFFAOYSA-N 299.330 4.629 0 40 CJAB CC1=C2CC[C@@H]3[C@H](CC[C@@H]4CC(=O)CC[C@]43C)[C@@H]2CC1 253594943 XJFLVERZQOTWBN-NTDXCCSUSA-N 272.432 4.908 0 40 CJAB CCOc1ccc(Cl)cc1CNc1cc(C)ccc1C 409116782 MIWFLKHMXIEETA-UHFFFAOYSA-N 289.806 4.968 0 40 CJAB CC(C)CC[C@@H](CCN1CCCC1)[C@@H]1CCOC(C)(C)C1 4089876 OELYOMNCNGHMHR-ZWKOTPCHSA-N 295.511 4.730 0 40 CJAB biogenic C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](F)CC[C@@]43C)[C@@H]1CC[C@@H]2O 4217681 DKYZAPZHDVDDSJ-YSZCXEEOSA-N 294.454 4.728 0 40 CJAB biogenic,in-vitro CCCCCNCc1ccccc1OCc1ccccc1 6427765 SGZVGIOOADTIOF-UHFFFAOYSA-N 283.415 4.545 0 40 CJAB Cc1c2c(nc3ccccc13)CC[C@H](c1ccc(O)cc1)C2 84068125 OFYGIRBNCIKCSN-HNNXBMFYSA-N 289.378 4.521 0 40 CJAB Fc1cc(F)cc(SCc2ccc(F)cc2F)c1 95733604 CYXZIOFPHNXZPK-UHFFFAOYSA-N 272.266 4.535 0 40 CJAB Nc1ccc(Cl)c(-c2nc3c(ccc4ccccc43)o2)c1 216763012 WQCQTBCKZXDDKQ-UHFFFAOYSA-N 294.741 4.884 0 40 CJAB Cc1ccc2nc(-c3cc(Cl)c(N)c(Cl)c3)oc2c1 569858 JBAZCQJMUBAANM-UHFFFAOYSA-N 293.153 4.692 0 40 CJAB C[C@@H]1C[C@H](NC(=O)c2cccc3ccccc23)CC(C)(C)C1 975638 ZDKDCRRSIYTSKX-ZBFHGGJFSA-N 295.426 4.784 0 40 CJAB CCCc1cc(-c2ccc(O)c(CCC)c2)ccc1O 1641169 YHIIFBVZETZYOD-UHFFFAOYSA-N 270.372 4.670 0 40 CJAB Clc1nc(-c2ccccc2)nc2c1oc1ccccc12 4616418 AFNALEGCHSTFAX-UHFFFAOYSA-N 280.714 4.696 0 40 CJAB c1ccc(Oc2cccc(CNC3CCCC3)c2)cc1 4681607 AAGSUFYWTWMSKY-UHFFFAOYSA-N 267.372 4.511 0 40 CJAB Cc1nc2c(c3c1oc1ccccc13)CCC(C)(C)C2 5336654 MBSXEEUDAYZNJH-UHFFFAOYSA-N 265.356 4.804 0 40 CJAB Brc1ccc(CNC2CCCCCCC2)cc1 7521787 UQCMUDHFRPMCLO-UHFFFAOYSA-N 296.252 4.652 0 40 CJAB Cc1ccc(C)c(OCc2ccc(Br)cc2)c1 70133492 QEFDXKMQWDBBRD-UHFFFAOYSA-N 291.188 4.645 0 40 CJAB CSc1ccc(CCC(=O)c2ccc(C)cc2)cc1 85651870 STLAFLNSHZKJOW-UHFFFAOYSA-N 270.397 4.532 0 40 CJAB Cc1ccc(O)c(-n2c3ccccc3c3ccccc32)c1 95830643 UKPSQOZZEVCTLS-UHFFFAOYSA-N 273.335 4.798 0 40 CJAB CC(=O)c1c(C)n(-c2ccccc2)c2c1[nH]c1ccccc12 1585746 ZHLKVRKLMLGALH-UHFFFAOYSA-N 288.350 4.623 0 40 CJAB CCOC(=O)/C=C(C)/C=C/C[C@H](C)CCCC(C)C 2006808 FYQGBXGJFWXIPP-RCSINJDYSA-N 266.425 4.905 0 40 CJAB in-vitro CCCO[C@@H](C)n1c2ccccc2c2ccccc21 2277383 ZOQBRLFVNBWQRS-ZDUSSCGKSA-N 253.345 4.740 0 40 CJAB Cc1ccc(-c2nc3ccccc3n2Cc2ccccc2)o1 5454075 QYSOKLWDUKCISR-UHFFFAOYSA-N 288.350 4.653 0 40 CJAB Clc1cccc(OCc2nc3ccccc3o2)c1Cl 7777509 HKFFGIHBQMWFIH-UHFFFAOYSA-N 294.137 4.714 0 40 CJAB O=C(CCc1ccc(-c2ccccc2)o1)Nc1ccccc1 7777527 QTRBCKOBVLWGFJ-UHFFFAOYSA-N 291.350 4.518 0 40 CJAB O=C(Nc1ccccc1Sc1ccccc1)c1ccoc1 32882395 ZQLRQWXPBCESFV-UHFFFAOYSA-N 295.363 4.683 0 40 CJAB O=C(CC1CCCC1)c1c[nH]c2cc(Cl)ccc12 38137935 VLXBHYLQEOHQLE-UHFFFAOYSA-N 261.752 4.584 0 40 CJAB O=C(NCC1=CCCCC1)c1ccc(-c2ccccc2)cc1 223445088 HFYOOYNDMAXHGG-UHFFFAOYSA-N 291.394 4.584 0 40 CJAB Cc1cc(C)cc(-c2nc3cc(-n4cccc4)ccc3o2)c1 226246685 ZLGZLVVLOGUTJN-UHFFFAOYSA-N 288.350 4.902 0 40 CJAB CC(C)Oc1cccc(C(=O)CCC2CCCC2)c1 229273495 QUFQCDLSZWEYMS-UHFFFAOYSA-N 260.377 4.627 0 40 CJAB FC(F)(F)Sc1c[nH]c2cc(Br)ccc12 1848351063 DZYJPMPNWAWWIT-UHFFFAOYSA-N 296.111 4.542 0 40 CJAB FC(F)(F)Sc1c[nH]c2cccc(Br)c12 1848351068 SDZZBUAMIFCTNZ-UHFFFAOYSA-N 296.111 4.542 0 40 CJAB Cc1ccc(C(=O)CCc2cc(F)c(F)c(F)c2)cc1C 2517859 SASYXXXNQLNCBI-UHFFFAOYSA-N 292.300 4.536 0 40 CJAB Cc1ccc(-c2c[nH]cc2[C@@H](O)c2ccc(Cl)cc2)cc1 3105603 BZIZYCYVVRLUQU-SFHVURJKSA-N 297.785 4.725 0 40 CJAB CCCCC(=O)Nc1nc(-c2ccc(Cl)cc2)cs1 4069853 AFYNMJBWOGZOPN-UHFFFAOYSA-N 294.807 4.592 0 40 CJAB O=C1C[C@H](c2ccc(Cl)cc2Cl)Oc2ccccc21 39279098 XKGJJZNNHOGZIG-OAHLLOKOSA-N 293.149 4.700 0 40 CJAB C[C@@H](c1ccc(-c2cnc3ccccc3c2)cc1)N(C)C 65492842 CUJQAIZPGADSKF-AWEZNQCLSA-N 276.383 4.524 0 40 CJAB Cc1cccc2nc(-c3cccc4ccccc34)oc12 73639141 HPSXRXKSTVDMGZ-UHFFFAOYSA-N 259.308 4.956 0 40 CJAB O=C(CCc1ccccc1)c1c(Cl)cccc1Cl 85651826 LDYWKNYRHAYWKQ-UHFFFAOYSA-N 279.166 4.809 0 40 CJAB Brc1ccc(-c2cc3ccccc3o2)cc1 90413053 OKLLCXQQBVCIPA-UHFFFAOYSA-N 273.129 4.862 0 40 CJAB Fc1cccc(CSc2ccc(Cl)c(F)c2)c1 95733424 YOJNBFXTQVDLJO-UHFFFAOYSA-N 270.731 4.911 0 40 CJAB Cc1c(C(=O)C(F)(F)Cl)sc2ccc(Cl)cc12 575242984 FYRWAYQPESOAJD-UHFFFAOYSA-N 295.137 4.877 0 40 CJAB C[C@H](CCCN(C)C)[C@H](Cc1ccccc1)c1ccccc1 2049872 KYAKSESTNXAPNO-NQIIRXRSSA-N 295.470 4.991 0 40 CJAB Nc1ccc(-c2csc(-c3ccc(Cl)cc3)n2)cc1 11568315 LWHSCOLOVKIXEP-UHFFFAOYSA-N 286.787 4.713 0 40 CJAB Cc1cc(C)c(NC(=O)c2cccc(C)c2C)c(Cl)c1 14669495 CWBHDSQCHJOJAY-UHFFFAOYSA-N 287.790 4.826 0 40 CJAB CC(C)c1ccc(O[C@@H](C)c2nc3ccc(F)cc3[nH]2)cc1 16903974 YRVTUPRQJVGHIG-LBPRGKRZSA-N 298.361 4.965 0 40 CJAB CC1(C)CCC/C(=C\c2ccccc2)[C@]1(O)c1ccccn1 18153680 FFYWMZHTPHREMV-UQCBTIDJSA-N 293.410 4.563 0 40 CJAB O=C1C[C@@H](c2ccccc2)Oc2c1ccc1ccccc21 29127789 QEVIKVQRCYXXSA-SFHVURJKSA-N 274.319 4.546 0 40 CJAB in-vivo c1ccc2c(c1)N[C@@]1(CC[C@H]3CCCC[C@@H]3C1)S2 43827815 PPOXRMLBHCJICS-IOASZLSFSA-N 259.418 4.891 0 40 CJAB Cc1cc(C)cc(-c2cccc(C(=O)C(F)(F)F)c2)c1 95728891 OEICQLTWINJBDN-UHFFFAOYSA-N 278.273 4.715 0 40 CJAB Fc1cccc(Cl)c1-c1nc2ccccc2s1 197173507 PDFJGIOGVVCQCP-UHFFFAOYSA-N 263.724 4.756 0 40 CJAB Cc1c(-c2ccc(Cl)cc2)nc2n1Cc1ccccc1-2 494843 MBQWSPJCJKHSFV-UHFFFAOYSA-N 280.758 4.541 0 40 CJAB CCc1c(-c2ccc(C)cc2)cn2c1-c1cccn1CC2 497583 ZLPMMPUWVXCILP-UHFFFAOYSA-N 276.383 4.508 0 40 CJAB CSc1cc(CC(C)(C)C)c2cc(F)ccc2n1 5481408 UBQHNVPJQSEFCR-UHFFFAOYSA-N 263.381 4.684 0 40 CJAB Cc1cc(C)c(NC(=O)c2sccc2C)c(Cl)c1 6941655 ROVHMNIDPRKCJD-UHFFFAOYSA-N 279.792 4.579 0 40 CJAB Cc1cccc(NC(=O)c2cc3cc(Cl)ccc3o2)c1 8007217 ZOCPUTCUUNVTSK-UHFFFAOYSA-N 285.730 4.647 0 40 CJAB O=C(CCc1ccccc1Cl)Nc1cccc(Cl)c1 10457476 PDJTXPQZVQSJND-UHFFFAOYSA-N 294.181 4.565 0 40 CJAB CC[C@H]1Nc2ccccc2[C@H](Nc2ccccc2)[C@@H]1C 13764392 OZEMBMIHOJYMLU-MZMPZRCHSA-N 266.388 4.680 0 40 CJAB OCCCCCCCCCCCCCCCCCO 15269439 WNZVVHVYAKZZBU-UHFFFAOYSA-N 272.473 4.823 0 40 CJAB endogenous,in-man CCc1ccc(O[C@@H](C)c2nc3ccc(C)cc3[nH]2)cc1 76555413 PSPPSIPTNZNDJP-ZDUSSCGKSA-N 280.371 4.574 0 40 CJAB CCCC[C@@H](CC)C(=O)c1sccc1Br 87630202 NWFLPEHSGSOPQQ-SECBINFHSA-N 289.238 4.910 0 40 CJAB CC[C@@H](NC(=O)c1cc(C)ccc1C)c1ccc(C)cc1C 225097050 GECAEVIMCAWGLZ-LJQANCHMSA-N 295.426 4.801 0 40 CJAB C[C@H]1C(c2ccc3ccccc3n2)=CNc2ccccc21 91550 KUHFRKQZAPVVCI-CYBMUJFWSA-N 272.351 4.805 0 40 CJAB CC(C)(C)c1ccc(OC(=S)c2ccccc2)cc1 1692850 ICFQMGMYPUMAJQ-UHFFFAOYSA-N 270.397 4.739 0 40 CJAB C[C@H](CN1CCC(Cc2ccccc2)CC1)c1ccccc1 4695095 UFQCZSZYMGXFQP-GOSISDBHSA-N 293.454 4.745 0 40 CJAB C[C@H](Nc1cc(Cl)cc(Cl)c1)c1ccncc1 5550766 LWNFVBOGQISNQB-VIFPVBQESA-N 267.159 4.562 0 40 CJAB CCCCCCNCc1ccc(Cl)cc1Cl 7261045 RFQWVWCUCKNEEH-UHFFFAOYSA-N 260.208 4.663 0 40 CJAB C[C@H](NC(=O)c1ccc(F)cc1)c1ccc(C(C)(C)C)cc1 10111727 FHCFEYWEKHUEGJ-ZDUSSCGKSA-N 299.389 4.614 0 40 CJAB CC(C)C1=CC2=CC[C@H]3[C@@](C)(CCC[C@@]3(C)N)[C@@H]2CC1 34770646 WGUAVOHEVMETEV-YDZRNGNQSA-N 273.464 4.833 0 40 CJAB O=C(c1ccc(-c2ccccc2)cc1)c1ccccc1F 37354731 NNIALUUXPNVPRJ-UHFFFAOYSA-N 276.310 4.724 0 40 CJAB Cc1ccc([C@@H](O)c2ccc(Cl)c(Cl)c2)c(C)c1 40245805 JPJBWBOUBITBMV-HNNXBMFYSA-N 281.182 4.692 0 40 CJAB CC(C)CCSc1ccccc1Br 95915307 OIQHXFKJOQRZSF-UHFFFAOYSA-N 259.212 4.587 0 40 CJAB CCN(c1ccc(C)cc1)c1ccc(Br)cc1 95915767 COASKAWJDIGGEW-UHFFFAOYSA-N 290.204 4.916 0 40 CJAB Cc1ccc(O)c(C23C[C@H]4C[C@@H](CC(C)(C4)C2)C3)c1 100944376 GHTMCLOBYDPJHF-DIOPXHOYSA-N 256.389 4.559 0 40 CJAB CC(C)=C[C@H]1[C@@H](COC(=O)c2ccccc2Cl)C1(C)C 1663813 MGRJCCWBLNKZOA-UONOGXRCSA-N 292.806 4.735 0 40 CJAB in-vitro CC(C)=C[C@@H]1[C@@H](C(=O)Sc2ccccc2)C1(C)C 1665511 RVAOMIQVTAXYGR-KGLIPLIRSA-N 260.402 4.544 0 40 CJAB Cc1ccc2c(c1C)CC[C@@H]1[C@H]2CC[C@H]2C[C@@H](O)CC[C@@]21C 3846869 NTZXWJQGLARESK-WYZBVHOTSA-N 298.470 4.911 0 40 CJAB Cc1ccc2c(c1)C(c1ccccc1)(c1ccccc1)OC2 4975098 FCCKENDJIXYWOE-UHFFFAOYSA-N 286.374 4.817 0 40 CJAB CCCCCC[C@H](C)OC(=O)/C=C\c1ccccc1 16892113 BAFXDTKXIVTRPP-PLFFATQSSA-N 260.377 4.602 0 40 CJAB CC[C@H](CNc1cc(C)cc(C)c1)Oc1ccc(C)cc1 19737756 YYDWTLMRGWZWTM-GOSISDBHSA-N 283.415 4.881 0 40 CJAB CCC[C@@H](NC(=O)c1ccccc1SC)c1ccccc1 22613237 NNQPEHCAEPDUFZ-MRXNPFEDSA-N 299.439 4.680 0 40 CJAB Cc1ccc(C)c([C@@H](O)c2ccc(Cl)c(Cl)c2)c1 42352129 AJHBXCQQYJHJEQ-HNNXBMFYSA-N 281.182 4.692 0 40 CJAB CCc1ccc(NC(=O)Nc2ccc(Cl)c(C)c2)cc1 44844914 VHXBWCKATLLECS-UHFFFAOYSA-N 288.778 4.855 0 40 CJAB O=C(CCC1CCCC1)c1cc(F)cc(Cl)c1 575357930 JPCXHJUBSFHZIU-UHFFFAOYSA-N 254.732 4.632 0 40 CJAB COc1cc(F)c(C(=O)C[C@H](C)CC(C)(C)C)cc1F 575362010 UTRDURZWHNKZGM-JTQLQIEISA-N 284.346 4.619 0 40 CJAB CCCCCc1ccc(-c2cc[nH]c2C(=O)OCC)cc1 1772714865 BYJOPHCGFCWBNC-UHFFFAOYSA-N 285.387 4.591 0 40 CJAB Cc1ccccc1-c1nnc(-c2ccc3ccccc3c2)o1 1580794 YPCWCTCEMARMAY-UHFFFAOYSA-N 286.334 4.865 0 40 CJAB CC(C)=CCC[C@@H](C)CCOC(=O)Cc1ccccc1 2040989 CVJBFMVLVJZZMM-MRXNPFEDSA-N 274.404 4.545 0 40 CJAB endogenous,in-man Clc1ccc(SCCOc2ccccc2)cc1 3470097 BOEVTZFJFWZHHH-UHFFFAOYSA-N 264.777 4.511 0 40 CJAB CCc1ccc(CCC(=O)Nc2c(C)cc(C)cc2C)cc1 10329859 VZZDQBSLBSGNEA-UHFFFAOYSA-N 295.426 4.746 0 40 CJAB Cc1cc(C)cc(C(=O)N[C@H](C)c2cc3ccccc3o2)c1 12798739 HQGPEQZEUQZUAH-CQSZACIVSA-N 293.366 4.541 0 40 CJAB Cc1ccc(-c2oc(-c3ccccc3)nc2Cl)cc1 35681816 FTMLQXOZQWRIEU-UHFFFAOYSA-N 269.731 4.970 0 40 CJAB CC(C)N1CCCC[C@H]1c1cccnc1Oc1ccccc1 72212220 CWQLVVVUIIBJAZ-SFHVURJKSA-N 296.414 4.809 0 40 CJAB CC(C)(C)OC(=O)Nc1ccc2c(c1)Cc1ccccc1-2 83502168 ROHWMWYAUISOFS-UHFFFAOYSA-N 281.355 4.605 0 40 CJAB CCCC[C@@H](CC)CNC(=O)c1ccc(C)cc1Cl 225004198 OQFUBMWKMAADOP-CYBMUJFWSA-N 281.827 4.595 0 40 CJAB CC[C@@H](NC(=S)Nc1cccc(C)c1)c1ccccc1C 225755640 YPVXIDYLABJIMO-QGZVFWFLSA-N 298.455 4.741 0 40 CJAB CCC[C@H](C)C(=O)c1ccc(Br)cc1Cl 233326554 SSGCWRHKYHDJPK-QMMMGPOBSA-N 289.600 4.721 0 40 CJAB c1ccc([C@@H]2c3ccccc3CN2c2ccccc2)cc1 1720008 TXIICCPXNSALIA-HXUWFJFHSA-N 271.363 4.796 0 40 CJAB CCCC(CCC)C(=O)Nc1c(C)cc(C)cc1C 8714249 RRTNSIHTUBBZRE-UHFFFAOYSA-N 261.409 4.767 0 40 CJAB CCCOc1ccc(CNc2ccc(F)c(Cl)c2)cc1 20310619 ZQFOCQNKVKHWRN-UHFFFAOYSA-N 293.769 4.880 0 40 CJAB Cc1ccc(S[C@@H](C)C(=O)Nc2ccc(C)cc2C)cc1 32709502 WRXFQTGFTYURMF-HNNXBMFYSA-N 299.439 4.731 0 40 CJAB Cc1ccc2nc(Cc3ccc(Cl)cc3)sc2c1 45923527 HUCZFHMTFYPVGP-UHFFFAOYSA-N 273.788 4.849 0 40 CJAB Cc1cc(C)c2nc(-c3ccc(Cl)c(N)c3)sc2c1 73635423 XYQDBSWLGMBCKZ-UHFFFAOYSA-N 288.803 4.816 0 40 CJAB CC1(C)[C@@H]2CC[C@]1(C)C(=O)[C@@H]2CCCc1ccccc1 100363803 KJDNYUQYHZRWTM-GPMSIDNRSA-N 270.416 4.651 0 40 CJAB CSc1ccccc1C(=O)N[C@@H](C)c1ccc(C)cc1C 216232286 OBZKSIUDJOHYIU-AWEZNQCLSA-N 299.439 4.516 0 40 CJAB O=C(CCC1CCCC1)c1ccc(F)cc1Cl 304113507 FJVQNFPPQQYGFY-UHFFFAOYSA-N 254.732 4.632 0 40 CJAB Cc1ccc(NCc2cc(Cl)c(O)c(Cl)c2)cc1 409117360 XNPZRAZDSYDNHX-UHFFFAOYSA-N 282.170 4.620 0 40 CJAB Cc1ccc(NC(=O)c2cc(Cl)ccc2Cl)cc1C 60708 NKACONOGJDEGPY-UHFFFAOYSA-N 294.181 4.863 0 40 CJAB CN(C)[C@@H]1Cc2cc(Cl)ccc2Sc2ccccc21 346385 HDUOZQKCGGNGTD-CQSZACIVSA-N 289.831 4.650 0 40 CJAB CC[C@@H](C)c1ccccc1NC(=O)C1CCCCC1 383675 CMAKKNLPXJQFRU-CYBMUJFWSA-N 259.393 4.719 0 40 CJAB CCCCOc1cc2c(cc1[C@@H](C)c1ccccc1)OCO2 1581535 NBPWQUKGTAFSBK-AWEZNQCLSA-N 298.382 4.746 0 40 CJAB Cc1ccc(C)c(C(=O)CCc2cccc(C)c2C)c1 2517442 XZSRHVWIYLPRDQ-UHFFFAOYSA-N 266.384 4.736 0 40 CJAB c1ccc2cc(-c3csc(N4CCCCC4)n3)ccc2c1 3326435 HXIDTIKGRVCPBA-UHFFFAOYSA-N 294.423 4.954 0 40 CJAB CCn1c(-c2ccccc2)cs/c1=N\c1ccc(C)cc1 5719499 BCBKXWKSEMTZCO-HNENSFHCSA-N 294.423 4.777 0 40 CJAB CCOC(=O)N[C@@H](CC)c1ccc2oc3ccccc3c2c1 6002110 SRCXVHLXHVWERU-HNNXBMFYSA-N 297.354 4.783 0 40 CJAB Cc1cc(Nc2cccc(Cl)c2)c2cc(O)ccc2n1 11848535 NVQKKZTVIAVJIA-UHFFFAOYSA-N 284.746 4.646 0 40 CJAB C[C@H](Sc1ncnc2sccc12)c1ccccc1 12771913 AENVAESOACHLQB-JTQLQIEISA-N 272.398 4.545 0 40 CJAB Cc1cc(/C=C/[N+](=O)[O-])c(C)c2c1sc1ccccc12 16918280 SJPGWIJLMNKWQH-BQYQJAHWSA-N 283.352 4.919 0 40 CJAB COc1ccc(C(=O)CC2CCCC2)c(Cl)c1Cl 39220275 TUTKBQDFUJWZMF-UHFFFAOYSA-N 287.186 4.765 0 40 CJAB CCN(Cc1nc2ccccc2s1)Cc1ccccc1C 58790197 WLMZFRDRAJYDOJ-UHFFFAOYSA-N 296.439 4.627 0 40 CJAB Cc1ccccc1-c1nc2cc(C(C)C)ccc2o1 73639657 DBXCPSYGMGDKFZ-UHFFFAOYSA-N 251.329 4.927 0 40 CJAB Fc1cccc([C@@H]2CCCN2Cc2ccc(Cl)s2)c1 84372343 BXDXBEBCNXAXIG-AWEZNQCLSA-N 295.810 4.878 0 40 CJAB Cc1ccc(-c2cc(-c3ccc(Cl)cc3)n[nH]2)cc1 95094730 GRFYWAXTYZYSKS-UHFFFAOYSA-N 268.747 4.706 0 40 CJAB O[C@@H](c1ccc(Cl)cc1)c1ccc2c3c(cccc13)CC2 158882396 NXQYUYXEGAXMCF-IBGZPJMESA-N 294.781 4.674 0 40 CJAB CC(C)c1cccc(C(C)C)c1NC(=O)c1cccnc1 122395 QUBBBZOCUKVTNS-UHFFFAOYSA-N 282.387 4.581 0 40 CJAB Cc1ccc(C(=O)Nc2ccc(C)c(Cl)c2)c(C)c1 557927 PAOHCFFDFRVWLS-UHFFFAOYSA-N 273.763 4.518 0 40 CJAB CCOP(Cc1ccccc1)Cc1ccccc1 1710598 BYBYOWDSYOBPTM-UHFFFAOYSA-N 258.301 4.820 0 40 CJAB O=C(c1ccccc1)c1c(-c2ccccc2)cc2ccccn12 3193694 FBOCHWJNOYMRAA-UHFFFAOYSA-N 297.357 4.837 0 40 CJAB Cc1ccc(NC(=O)CCCc2cccs2)c(Cl)c1 3416291 SGNXPCWCQHNYOR-UHFFFAOYSA-N 293.819 4.671 0 40 CJAB O=C1O[C@@H](c2ccc(Cl)c3ccccc23)c2ccccc21 5808268 AJTOEBRDTYZUPU-QGZVFWFLSA-N 294.737 4.753 0 40 CJAB C[C@H](NC(=O)c1cccc(Cl)c1)c1cc2ccccc2o1 12929211 WSMVTKMEGZCRFK-NSHDSACASA-N 299.757 4.577 0 40 CJAB O=Cc1ccc(Oc2ccc(-c3ccccc3)cc2)o1 20274359 BUNKROMJFKJRPR-UHFFFAOYSA-N 264.280 4.551 0 40 CJAB C[C@@H](Nc1nc2ccccc2o1)c1cc2ccccc2o1 29386996 OECHFHHVGISZEQ-LLVKDONJSA-N 278.311 4.747 0 40 CJAB C(=C/c1ccnc2ccccc12)\c1ccc2ccccc2n1 38341076 QERJSOFJBIIALZ-PKNBQFBNSA-N 282.346 4.953 0 40 CJAB Cc1ccc(C)c(-c2nc3cc(Cl)ccc3[nH]2)c1 70238359 DJFRIIWCVUFARU-UHFFFAOYSA-N 256.736 4.500 0 40 CJAB Cc1ccc(-c2csc(Nc3ncccc3C)n2)s1 96124465 DCMWZAGGBMMWBE-UHFFFAOYSA-N 287.413 4.627 0 40 CJAB O=C(Cc1ccccc1)c1ccc(C(F)(F)F)cc1Cl 575361590 UOFGBUXHZINZQP-UHFFFAOYSA-N 298.691 4.784 0 40 CJAB CCCCCOc1ccc(Cl)cc1CN1CCCCC1 1902236 MNOYJMFDFHSFKX-UHFFFAOYSA-N 295.854 4.895 0 40 CJAB CC(C)c1ccc(-c2csc(N)n2)c(C(C)C)c1 3888611 ZONWSTSGGSUDLI-UHFFFAOYSA-N 260.406 4.639 0 40 CJAB COc1ccc(-c2nc(Nc3ccccc3)sc2C)cc1 4746238 TVQADIMWIWXFOE-UHFFFAOYSA-N 296.395 4.871 0 40 CJAB Cc1ccccc1C1(O)[C@H]2CCCC[C@@H]2[C@H]2CCCC[C@H]21 4760473 LTGIRQYQEAEJJF-NNFYAJEDSA-N 284.443 4.809 0 40 CJAB Cc1ccc(S[C@@H](C)C(=O)Nc2cccc(C)c2C)cc1 8266895 GPXGLIOWVZVWIU-HNNXBMFYSA-N 299.439 4.731 0 40 CJAB Cc1ccccc1Cc1nccc2c1[nH]c1ccccc12 13283166 LQCWIBNVYWPLIU-UHFFFAOYSA-N 272.351 4.615 0 40 CJAB O[C@@H](c1ccc(Cl)cc1)c1cccc2ccccc12 38815820 RLMXIAWKRBIMQA-KRWDZBQOSA-N 268.743 4.575 0 40 CJAB CCc1ccc(Nc2cc(C)nc3ccccc23)cc1 40400803 GLABCCNZQCQQRC-UHFFFAOYSA-N 262.356 4.849 0 40 CJAB CCc1ccccc1NC(=O)Nc1ccc(C)cc1C 51356004 MAGFRUAAPSFODG-UHFFFAOYSA-N 268.360 4.510 0 40 CJAB CC(=O)c1c(Cl)nc2ccccc2c1-c1ccccc1 65532278 YVZFNZZFUOMQKR-UHFFFAOYSA-N 281.742 4.758 0 40 CJAB Cc1ccc(C(C)C)c(O[C@@H](C)C(=O)Nc2ccccc2)c1 69634201 BHBQVNQVMKXSHZ-HNNXBMFYSA-N 297.398 4.524 0 40 CJAB CC(C)Sc1ccc([C@H]2CCCCN2C(C)C)cn1 72217501 NGZOJKZGZZGBDI-OAHLLOKOSA-N 278.465 4.518 0 40 CJAB Cc1ccc(-c2nc3cc(C)c(C)cc3o2)cc1C 73639631 CJVGSPUDXMPWPA-UHFFFAOYSA-N 251.329 4.728 0 40 CJAB C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@@H]2CC[C@]2(C)CCC[C@H]12 253617240 DJTOLSNIKJIDFF-IGYHUTEBSA-N 276.464 4.780 0 40 CJAB CCc1cc(C)cc(NC(=O)O[C@@H]2CCCC[C@@H]2C)c1 1590178 KVTMBEAONBZHPX-XJKSGUPXSA-N 275.392 4.685 0 40 CJAB Cc1ccc(C)c(CCC(=O)c2ccc(Cl)c(F)c2)c1 2517551 YYTGITARNORBTI-UHFFFAOYSA-N 290.765 4.911 0 40 CJAB CSc1ccccc1-c1cc(-c2ccccc2)no1 4106635 JQQOCNKLYOYDPS-UHFFFAOYSA-N 267.353 4.731 0 40 CJAB Cc1ccc(C2=NN[C@]3(C[C@H](C)CC(C)(C)C3)S2)cc1 8372365 SSJVKQQBTCALPX-CXAGYDPISA-N 288.460 4.536 0 40 CJAB O=C(/C=C/c1ccsc1)Oc1ccc2ccccc2c1 22393997 BUJOKWNKXZOVGR-VMPITWQZSA-N 280.348 4.520 0 40 CJAB Fc1cccc(-c2nc(Cl)cc(-c3ccccc3)n2)c1 36755600 AZXUVKDGFDTDPD-UHFFFAOYSA-N 284.721 4.603 0 40 CJAB CC(C)COc1ccc2ccccc2c1Br 70136151 LRYJTMGPIZLMAV-UHFFFAOYSA-N 279.177 4.637 0 40 CJAB CC1(C)[C@]2(c3ccccc3)[C@H]3C=C[C@@H]3[C@@]12c1ccccc1 100970649 CHKJVZRGMOCLPQ-QIJZPMMNSA-N 272.391 4.718 0 40 CJAB O=C(c1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl 306492687 YBUWGLYFFYIIEH-UHFFFAOYSA-N 292.376 4.546 0 40 CJAB CCc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1 383496 YVYBKYKANDNZIL-UHFFFAOYSA-N 281.399 4.799 0 40 CJAB Cc1sc2ncnc(SCC3CCCCC3)c2c1C 422606 NKEFKJCSCYMAHW-UHFFFAOYSA-N 292.473 4.981 0 40 CJAB Clc1nc(SCc2ccccc2)nc2ccsc12 1398460 FMWFWMUZCFLSTC-UHFFFAOYSA-N 292.816 4.637 0 40 CJAB Cc1sc(NCc2ccccc2)nc1-c1ccccc1 3325917 ONXFQXKOJJHSDV-UHFFFAOYSA-N 280.396 4.731 0 40 CJAB Cc1nn2c(c1-c1ccccc1)N=CC[C@@H]2c1ccccc1 14607094 WANWNMSQEXJSSZ-QGZVFWFLSA-N 287.366 4.554 0 40 CJAB O=C(Nc1cccc2c1CCCC2)c1cc2ccccc2o1 15302677 ZELUIRMDHSVHLP-UHFFFAOYSA-N 291.350 4.564 0 40 CJAB CCCOc1ccc(CNc2cccc(C)c2C)cc1OC 32184973 CFMVZOQHZPRAOU-UHFFFAOYSA-N 299.414 4.713 0 40 CJAB Clc1cnc2oc(-c3cccc4ccccc34)nc2c1 78406962 DJYWITYUOVHUBA-UHFFFAOYSA-N 280.714 4.696 0 40 CJAB Cc1cn(-c2ccc(Br)cc2)c2ccccc12 95915799 IEAQTXUAZXBXRN-UHFFFAOYSA-N 286.172 4.701 0 40 CJAB c1ccc2c(c1)Cc1ccc(-c3nc4ccccc4[nH]3)cc1-2 216773816 VHYNKHKKUBKAQW-UHFFFAOYSA-N 282.346 4.801 0 40 CJAB O=C(O)c1ccc(Cl)c(-c2csc(C(F)F)c2)c1 575628939 GSOYHYDWVFKNMT-UHFFFAOYSA-N 288.702 4.704 0 40 CJAB Cc1ccccc1CCC(=O)c1ccccc1C(F)(F)F 2516390 BJWPKSZMNLERBU-UHFFFAOYSA-N 292.300 4.829 0 40 CJAB Cc1ccc(NC(=O)[C@H](C)Nc2ccccc2C(C)C)cc1 6507580 NZMWVZVIRFSZCM-HNNXBMFYSA-N 296.414 4.558 0 40 CJAB Cc1ccc(NC(=S)N[C@H](C)c2ccc(C)c(C)c2)cc1 6966265 AUTRUBYUZGNLQF-OAHLLOKOSA-N 298.455 4.659 0 40 CJAB CCOC(=O)/C=C(C)/C=C/C1=C(C)CCCC1(C)C 8614576 DNGMNNGDXRUXFV-OKLKQMLOSA-N 262.393 4.579 0 40 CJAB in-vitro CCCCC[C@@H](C)Oc1ccc(C(F)(F)F)cc1N 8702516 QFCAJRFHYCQFAU-SNVBAGLBSA-N 275.314 4.635 0 40 CJAB CCCCCOc1cccc(OCCCCC)c1 16638630 SCWFYCTYTFSJNZ-UHFFFAOYSA-N 250.382 4.825 0 40 CJAB Cc1ccc2nc([C@H](C)Oc3c(C)cccc3C)[nH]c2c1 16903895 IWTCTBTUADFDEC-AWEZNQCLSA-N 280.371 4.628 0 40 CJAB CSc1ccc([C@@H](C)Nc2nc3ccccc3o2)cc1 36393371 XAAGOPOLPONMJP-LLVKDONJSA-N 284.384 4.723 0 40 CJAB Cc1cccc(C(C)C)c1NC(=O)N(C)C1CCCCC1 40098097 IDBXZXKRYLCLAE-UHFFFAOYSA-N 288.435 4.915 0 40 CJAB Cc1ccsc1CNC(=O)Nc1ccccc1C(C)C 43229997 AAVACBXXLFVZRA-UHFFFAOYSA-N 288.416 4.502 0 40 CJAB CC[C@@H](Oc1ccccc1)C(=O)Nc1ccccc1C(C)C 35347 UUQHIHVHHLONNR-GOSISDBHSA-N 297.398 4.606 0 40 CJAB CC(=O)c1ccc(Nc2ccnc3cc(Cl)ccc23)cc1 83871 PLTZQHYRAXPNKR-UHFFFAOYSA-N 296.757 4.834 0 40 CJAB C(=C/c1ccccc1)\Sc1cccc2cccnc12 173268 RIEYZFQTLWIXPH-ACCUITESSA-N 263.365 4.998 0 40 CJAB FC(F)(F)c1ccc(-c2nc3ccccc3o2)cc1 1403709 PDDRXMHBYDEJQH-UHFFFAOYSA-N 263.218 4.514 0 40 CJAB CCCOc1ccccc1CNc1ccc(C)c(C)c1 32117752 WMIXPKAYJHNRME-UHFFFAOYSA-N 269.388 4.704 0 40 CJAB Cc1ccc(NC(=O)c2cc3cc(Cl)ccc3o2)cc1C 39897549 JKRXGRBTHBPHFI-UHFFFAOYSA-N 299.757 4.955 0 40 CJAB COc1ccc(CNc2cccc(Cl)c2C)cc1Cl 86583454 KYWMZJDZADJBMB-UHFFFAOYSA-N 296.197 4.923 0 40 CJAB Clc1ccc(Sc2ccc(-c3ccn[nH]3)cc2)cc1 102507259 MVDMHKQCEVUGMT-UHFFFAOYSA-N 286.787 4.881 0 40 CJAB CCc1cc(Br)ccc1OCc1ccccc1 168947244 YINXKFWEJVJWGL-UHFFFAOYSA-N 291.188 4.591 0 40 CJAB CNc1ccc2nc(-c3cc(Cl)ccc3Cl)oc2c1 226271694 KARVXFNLOUTRAL-UHFFFAOYSA-N 293.153 4.843 0 40 CJAB CCCC[C@@H](CC)C(=O)c1cccc(F)c1Cl 575361542 QADDKQYOJNIBFI-SNVBAGLBSA-N 256.748 4.878 0 40 CJAB Fc1ccc(CNc2cc(Cl)cc(Cl)c2)cc1 576235 RJTCJDQHWWARPI-UHFFFAOYSA-N 270.134 4.745 0 40 CJAB C[C@@H](c1ccc2ccccc2c1)[C@H]1CCCC[C@@H]1C(=O)O 1697511 KGKIQZHHHMQHFO-VHSSKADRSA-N 282.383 4.834 0 40 CJAB CCCCc1cccc(OC)c1OCc1ccccc1 1714085 FZEQSMDBAXTOEI-UHFFFAOYSA-N 270.372 4.617 0 40 CJAB Cc1c2c(c(C)c3c1OC(C)(C)CC3)OC(C)(C)CC2 1871819 KAFIPBVOIKJKMG-UHFFFAOYSA-N 274.404 4.511 0 40 CJAB Cc1cc(C)c(O)c([C@H]2C[C@H]3CC[C@]2(C)C3(C)C)c1 4428992 ZOMWPAHEBIICIQ-SIIHOXLZSA-N 258.405 4.939 0 40 CJAB COc1ccc(-c2csc(-c3cccs3)n2)cc1F 7274282 PMQYMJUQDSQAOH-UHFFFAOYSA-N 291.372 4.686 0 40 CJAB Cc1ccc(C(=O)CCc2nc3ccccc3s2)c(C)c1 8368900 VKXSRWGUXNSLEF-UHFFFAOYSA-N 295.407 4.729 0 40 CJAB Cc1ccc(O[C@@H](C)CNc2ccc(C)c(Cl)c2)cc1 19737939 FWUJFHOZYPAHDL-AWEZNQCLSA-N 289.806 4.836 0 40 CJAB CC(C)c1ccc([C@H](N)c2ccc(Cl)cc2)cc1 20013669 PWZDXGZJGPWBFH-INIZCTEOSA-N 259.780 4.512 0 40 CJAB CCC(CC)C(=O)N[C@H](C)c1ccc(Cl)c(Cl)c1 32978696 DWYBJYPGWPUPMX-SECBINFHSA-N 288.218 4.607 0 40 CJAB CCC(CC)c1nn2cc(-c3ccc(C)cc3)nc2s1 40963822 FEVXGEZTSMRKDB-UHFFFAOYSA-N 285.416 4.670 0 40 CJAB Fc1ccc(OC(Cl)(Cl)Cl)cc1C(F)(F)F 95215464 TXSZERQPHBQUGY-UHFFFAOYSA-N 297.462 4.551 0 40 CJAB Cc1ccc(Cl)cc1C(=O)c1cccc(Cl)c1 95916594 YPBZSABAPIPAFH-UHFFFAOYSA-N 265.139 4.533 0 40 CJAB CC[C@@H](C)Oc1ccc2c(c1)c(C(C)=O)c(C)n2C(C)C 223773787 NLYUVBWFXADJJT-GFCCVEGCSA-N 287.403 4.911 0 40 CJAB Fc1ccc(/C=C/CNc2cccc3cc[nH]c23)c(F)c1 547820845 NNMIZQTUKUJBHU-DUXPYHPUSA-N 284.309 4.571 0 40 CJAB CCCCN(C(=O)c1ccc(Cl)cc1)c1ccccc1 1693243 BWCDFYLNZYIVGJ-UHFFFAOYSA-N 287.790 4.787 0 40 CJAB CCc1nc(Oc2ccccc2)c2oc3ccccc3c2n1 2362156 ZOLGRUUGUNWLFM-UHFFFAOYSA-N 290.322 4.731 0 40 CJAB O=C(CCc1ccc(Cl)cc1)c1ccc(F)cc1Cl 2517299 DEOZLZWLSNTZFQ-UHFFFAOYSA-N 297.156 4.948 0 40 CJAB O=Cc1ccc(-c2cc(Cl)c(Cl)cc2Cl)o1 2565561 CYFLYDRJZXHEGS-UHFFFAOYSA-N 275.518 4.719 0 40 CJAB CSc1ccc2nc(Nc3ccc(F)cc3)sc2c1 5122883 GBSVWBVMWOPXSM-UHFFFAOYSA-N 290.388 4.901 0 40 CJAB Cc1c2c(nc3ccccc13)-c1cccc(F)c1SC2 13208824 HWASMIHIGPXHJA-UHFFFAOYSA-N 281.355 4.955 0 40 CJAB Cc1cc(C)c2oc(-c3ccc(C)c(C)c3)nc2c1 16312643 ZICVVWLZHWBDMA-UHFFFAOYSA-N 251.329 4.728 0 40 CJAB Fc1ccc(-c2nc(Cl)cc(-c3ccccc3)n2)cc1 36755615 LVVDKMAUWABTNE-UHFFFAOYSA-N 284.721 4.603 0 40 CJAB CC(=O)c1ccccc1Oc1ccc(Cl)c(Cl)c1 37979188 ISHBDYKQNJUEBM-UHFFFAOYSA-N 281.138 4.988 0 40 CJAB O=C(c1cc(F)cc(F)c1)c1ccc(Cl)cc1Cl 40930015 KPNUDUKMKQCLKE-UHFFFAOYSA-N 287.092 4.503 0 40 CJAB Oc1cccc(-c2nc(-c3c[nH]c4ccccc34)cs2)c1 72097457 WMZMPZJSTVSVSQ-UHFFFAOYSA-N 292.363 4.664 0 40 CJAB CCCCCOc1cc(C)c(Br)c(C)c1 95915457 QFGIOCCTZHYISM-UHFFFAOYSA-N 271.198 4.635 0 40 CJAB O=Cc1c(Cl)cccc1Oc1ccc(F)c(Cl)c1 96034488 DXPOXQILPQLYTP-UHFFFAOYSA-N 285.101 4.737 0 40 CJAB in-vitro CCNc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1 226285339 ZNKQHCALUZNOKT-UHFFFAOYSA-N 296.414 4.668 0 40 CJAB CC(C)N1c2cc(Cl)c(C=O)cc2[C@H](C)CC1(C)C 260716872 GURZMBNGXWIMLC-LLVKDONJSA-N 279.811 4.653 0 40 CJAB CC[C@H](C)C(=O)c1cc(Cl)cc(Cl)c1Cl 379948065 DSHDBLSWUMHFEK-LURJTMIESA-N 265.567 4.876 0 40 CJAB CN(C(=O)/C=C/c1cccc2ccccc12)c1ccccc1 1003830 WDORPJFOSLADKU-CCEZHUSRSA-N 287.362 4.516 0 40 CJAB CC(C)(C)c1ccc(NC(=O)c2cc3ccccc3o2)cc1 5379968 XVZWENCATMHHNP-UHFFFAOYSA-N 293.366 4.983 0 40 CJAB O=C(Nc1ccccc1-c1cccs1)C1CCCC1 9725772 UNELJIOSNGLBJW-UHFFFAOYSA-N 271.385 4.544 0 40 CJAB O=C(Nc1ccc2c(c1)-c1ccccc1C2)C1CCCCC1 13987940 MPGBBMHGCYOSMJ-UHFFFAOYSA-N 291.394 4.777 0 40 CJAB Fc1ccc(CNc2cc(Cl)ccc2Cl)cc1 20545603 CRDQFOQQSHQDFR-UHFFFAOYSA-N 270.134 4.745 0 40 CJAB Cc1cc(-c2nc3ccc(F)cc3s2)cc(Cl)c1N 45920026 SSNMYLNYTNXMGE-UHFFFAOYSA-N 292.766 4.646 0 40 CJAB CSc1ccc(CN2CCC[C@@H]2c2ccsc2)cc1 48273307 SIOMAUHCFVOTNS-MRXNPFEDSA-N 289.469 4.807 0 40 CJAB Cc1cccc2sc(Nc3nc4cccc(C)c4o3)nc12 57352847 TUBGEFCFOHGTBL-UHFFFAOYSA-N 295.367 4.798 0 40 CJAB Cc1ccc(F)cc1C(=O)c1ccc(Cl)c(Cl)c1 95917039 ZSNBGRJMKJYDGR-UHFFFAOYSA-N 283.129 4.672 0 40 CJAB FC(F)(F)c1cc(Br)c(Cl)cc1Cl 96171915 PZQYDFVUPWMHNC-UHFFFAOYSA-N 293.897 4.775 0 40 CJAB in-vitro Clc1cc2c(cc1Cl)[C@H]1c3ccccc3[C@@H]3[C@@H]2[C@@H]31 104253655 BFFUYBXAXNGKRS-KLHDSHLOSA-N 273.162 4.950 0 40 CJAB C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3CCCC[C@]3(C)[C@H]1[C@@H](O)C2 118924145 HYJCKUZQHKRNIK-QAZMUZRASA-N 276.464 4.780 0 40 CJAB C[C@]12CC=CC[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)C(=O)CC[C@H]12 253595783 ISJVDMWNISUFRJ-WZDWFBNESA-N 272.432 4.764 0 40 CJAB CCC(CC)C(=O)c1ccccc1-c1ccccc1 575357854 WZCAQCBZUSXOMA-UHFFFAOYSA-N 252.357 4.973 0 40 CJAB O=C1[C@@H](C2=CCCCC2)CCC[C@@H]1C1=CCCCC1 1568735 UXCKNEGQGAKQLT-IAGOWNOFSA-N 258.405 4.973 0 40 CJAB Cc1ccc(C(C)(C)C)cc1SCC(=O)c1ccc[nH]1 3277341 BNATXWIJWPPTRN-UHFFFAOYSA-N 287.428 4.596 0 40 CJAB S=c1nc(Nc2ccccc2Cl)c2ccccc2[nH]1 7717037 NEFNIHJHCCFDRE-UHFFFAOYSA-N 287.775 4.689 0 40 CJAB Cc1ccc(SCCC(=O)Nc2cccc(C)c2C)cc1 16031220 LQLVHIKEGRLYNU-UHFFFAOYSA-N 299.439 4.733 0 40 CJAB O=C(Nc1c(F)cccc1F)Nc1cccc2ccccc12 19075108 MMJHOLTYDAAQME-UHFFFAOYSA-N 298.292 4.762 0 40 CJAB Cc1cccc(N[C@H](C)C(=O)Nc2ccccc2C(C)C)c1 32175006 IWVRIMAKDDSTFV-OAHLLOKOSA-N 296.414 4.558 0 40 CJAB Cc1ccc2cc(CN3CCCCCC3)c(Cl)nc2c1 32739707 ANMFSMGUKVPLGJ-UHFFFAOYSA-N 288.822 4.573 0 40 CJAB CCO[P@](C)(=O)Cc1csc2ccc(Cl)cc12 36377906 OLSKMXKIKUHUNW-INIZCTEOSA-N 288.736 4.999 0 40 CJAB Fc1cccc(-n2c3ccccc3c3ccccc32)c1 96937722 YCPDJJWGODNLJK-UHFFFAOYSA-N 261.299 4.923 0 40 CJAB Cc1ccc(NC(=O)c2ccc3c(c2)CCCC3)cc1Cl 225626103 WDWVYPKQYMJTJC-UHFFFAOYSA-N 299.801 4.780 0 40 CJAB CCCC[C@@H](CC)C(=O)c1cc(C)c(OC)cc1C 229504286 PHQHRULROULOIE-CQSZACIVSA-N 262.393 4.711 0 40 CJAB COc1ccccc1N=Nc1ccc(Br)cc1 250407210 UDNAOKMKOHEGDC-UHFFFAOYSA-N 291.148 4.873 0 40 CJAB C[C@H](CC(=O)c1ccc(OC(F)F)cc1)CC(C)(C)C 575360328 BUHDIJIKMWARMV-LLVKDONJSA-N 284.346 4.933 0 40 CJAB CCOc1ccc([C@@]2(C)CC(C)(C)Nc3ccccc32)cc1 995940 ZDEDODYRKZMYLX-HXUWFJFHSA-N 295.426 4.986 0 40 CJAB Cc1ccc(Oc2nccc(-c3ccc(Cl)cc3)n2)cc1 1402087 HCIRGDFJKPBROY-UHFFFAOYSA-N 296.757 4.898 0 40 CJAB CCCC[C@@H](CC)CNC(=O)c1cccc2ccccc12 5467115 XSLIDQGHYLYKKL-OAHLLOKOSA-N 283.415 4.786 0 40 CJAB CSc1ccc(NC(=O)Nc2ccc(C)c(C)c2)cc1 51354196 HFGZATRZYQRZMP-UHFFFAOYSA-N 286.400 4.669 0 40 CJAB CCN1CCCC[C@H]1c1cccnc1SC(C)(C)C 72217438 HURITYWKINFNSH-AWEZNQCLSA-N 278.465 4.519 0 40 CJAB CC(C)(C)Sc1ccc(SC(C)(C)C)nc1 72225756 NTCBROVUVDSKQB-UHFFFAOYSA-N 255.452 4.863 0 40 CJAB CC(C)(C)Oc1ccc(C(=O)c2cccc(Cl)c2)cc1 95916111 LTZQPTXCUKIZJD-UHFFFAOYSA-N 288.774 4.748 0 40 CJAB C[C@@]12CCC[C@H]1[C@@H]1C(=O)C[C@H]3CC=CC[C@]3(C)[C@H]1CC2 118928323 COOCOLYUMBRUFX-XJIZNKBASA-N 272.432 4.764 0 40 CJAB Cc1c(C(=O)CCc2ccccc2)cccc1C(F)(F)F 575361130 RJVFIIMMCITUDE-UHFFFAOYSA-N 292.300 4.829 0 40 CJAB Cc1cccc2c(=O)c(C(C)C)c(-c3ccccc3)[nH]c12 685938512 MKAZRBACUQMGOR-UHFFFAOYSA-N 277.367 4.627 0 40 CJAB FC(F)(F)c1csc2c(Br)cccc12 1083812488 IZLBJRPGAKGYBG-UHFFFAOYSA-N 281.096 4.683 0 40 CJAB Cc1ccc2oc(=O)c(-c3cccc(Cl)c3)c(C)c2c1 58078 VTOPTFMOJNQPFN-UHFFFAOYSA-N 284.742 4.730 0 40 CJAB biogenic O=C(c1ccccc1)[C@@H]1CC1(c1ccccc1)c1ccccc1 1709910 GYTPBSLINYNTSG-FQEVSTJZSA-N 298.385 4.876 0 40 CJAB Clc1ccc(Oc2ccccc2)c2ncccc12 3050945 WVDFUNAWQJOZFB-UHFFFAOYSA-N 255.704 4.681 0 40 CJAB CC(C)(C)c1ccc([C@H](O)c2cccc(Cl)c2)cc1 4242220 MLEGYSXCVHISNZ-INIZCTEOSA-N 274.791 4.719 0 40 CJAB CC(C)c1ccc(CCC(=O)N[C@H](C)c2ccccc2)cc1 10366305 JFPYIPPFBFORNK-MRXNPFEDSA-N 295.426 4.620 0 40 CJAB c1ccc2c(c1)CCCN2Cc1cccc2ccccc12 14217195 CGAYIDMVDWEISF-UHFFFAOYSA-N 273.379 4.793 0 40 CJAB CC(C)(C)CC(C)(C)NC(=O)/C=C/c1ccccc1Cl 59240313 CRZFNBARLJRUGI-ZHACJKMWSA-N 293.838 4.684 0 40 CJAB O=C(Nc1ccccc1)Oc1ccccc1-c1ccccc1 1655912 CDRISRXGSGGEGV-UHFFFAOYSA-N 289.334 4.965 0 40 CJAB CC(=O)[C@@H]1C[C@@H](c2ccccc2)CC[C@@H]1c1ccccc1 4533129 RHQURUARCRTSFM-ZCNNSNEGSA-N 278.395 4.943 0 40 CJAB CCCC[C@@H](CC)CNC(=S)Nc1ccc(C)cc1C 17023078 WTZNUCVEFGFFGE-OAHLLOKOSA-N 292.492 4.806 0 40 CJAB CN(C(=O)c1cc2c(ccc3ccccc32)o1)C1CCCC1 20483888 DRMJVRICYBYWBO-UHFFFAOYSA-N 293.366 4.601 0 40 CJAB Cc1cccc(CCC(=O)c2ccc(F)c(Cl)c2)c1 43211982 GXGHKIAGQWFKOA-UHFFFAOYSA-N 276.738 4.603 0 40 CJAB c1ccc2cc(CNCc3cc4ccccc4[nH]3)ccc2c1 58474231 DHXXGPBKAXHHLQ-UHFFFAOYSA-N 286.378 4.611 0 40 CJAB C[C@@]12CCC[C@H]1[C@@H]1CCC3=C[C@@H](O)CC[C@]3(C)[C@H]1CC2 118925345 SWKKWQJKXGIFGE-DYKIIFRCSA-N 274.448 4.700 0 40 CJAB Cc1cccc(-c2cc(=O)c3cc(Cl)c(C)cc3o2)c1 57783 MQZYTRJSQSLIDH-UHFFFAOYSA-N 284.742 4.730 0 40 CJAB biogenic,in-vitro Clc1ccc(-c2cnc3n2CCCCC3)cc1Cl 1515816 HWGUJTVXINNNOS-UHFFFAOYSA-N 281.186 4.583 0 40 CJAB Clc1ccccc1CSc1cnc2ccccc2n1 3016379 SIHPHKLLSBMKTM-UHFFFAOYSA-N 286.787 4.576 0 40 CJAB Cc1n[nH]c2c1[C@H](c1ccccc1)CC(c1ccccc1)=C2 4457905 ZUSIICUPKNHFQY-SFHVURJKSA-N 286.378 4.794 0 40 CJAB CCCc1c(C)[nH]c2ccc(Br)cc2c1=S 6533506 FIUYEDCILOLGBP-UHFFFAOYSA-N 296.233 4.921 0 40 CJAB CCn1cc(C(=O)Nc2cccc(C)c2C)c2ccccc21 32784510 BOOURLWJEUOPKY-UHFFFAOYSA-N 292.382 4.530 0 40 CJAB O=Cc1ccc(-c2cc(Cl)c(Cl)c(Cl)c2)o1 70461226 DKYGJSJJQKZAMN-UHFFFAOYSA-N 275.518 4.719 0 40 CJAB Cc1ccc(-c2nc3cc(Cl)c(C)cc3[nH]2)cc1C 73639786 AQENDGKUGXDIGY-UHFFFAOYSA-N 270.763 4.809 0 40 CJAB Cc1ccc(C(=O)C(C)C(=O)c2ccc(C)c(C)c2)cc1C 100780625 CGJOWGDEVUJEFE-UHFFFAOYSA-N 294.394 4.622 0 40 CJAB CC(C)N1c2cc(Cl)c(C(=O)O)cc2[C@@H](C)CC1(C)C 223778233 YIHFITOLQYQGDQ-JTQLQIEISA-N 295.810 4.539 0 40 CJAB CCC[C@H](C)c1ccc2oc(-c3cccc(N)c3)nc2c1 570197 QEEQHQNMJZMATL-LBPRGKRZSA-N 280.371 4.981 0 40 CJAB CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)[C@@H](C)c1ccccc1 1319145 HZQGVIGDGRFMNJ-UOVPBQLFSA-N 288.431 4.794 0 40 CJAB CCCCCC[C@@H](O)C/C=C/CCCCCCCCO 4416056 DKBBOWMEYUBDGN-LVMGUKCRSA-N 284.484 4.987 0 40 CJAB CC1=CC(Nc2ccccc2)=Nc2ccccc2S1 27526093 XFYOLFBUWFKWER-UHFFFAOYSA-N 266.369 4.838 0 40 CJAB O=Cc1ccccc1Oc1cc(Cl)cc(Cl)c1 36814440 AYUDUXSMMBFRCO-UHFFFAOYSA-N 267.111 4.598 0 40 CJAB Cc1cccc2nc(Nc3nc4ccc(F)cc4s3)oc12 57352969 YKAXWBJWHFEYBQ-UHFFFAOYSA-N 299.330 4.629 0 40 CJAB CCN(c1ccccc1)c1ccc(Br)c(F)c1 95915925 BXFNAQDBPCMRTQ-UHFFFAOYSA-N 294.167 4.746 0 40 CJAB Cc1nn(-c2cccc3ccccc23)c2c1[C@H]1[C@H](C2)C1(C)C 100726427 YDYWLFWLAJGWAJ-HNAYVOBHSA-N 288.394 4.630 0 40 CJAB Cc1c(C(=O)[C@@H](C)Cl)sc2ccc(Cl)cc12 382729056 SSTMWOSWMWECHB-SSDOTTSWSA-N 273.184 4.673 0 40 CJAB Clc1ccc(Nc2nc3ccccc3[nH]2)cc1Cl 513042 WJMDSPCWFQLKIN-UHFFFAOYSA-N 278.142 4.613 0 40 CJAB COc1ccc2nc(Nc3ccc(Cl)cc3)sc2c1 4137747 ARDRUNCZVOZCAU-UHFFFAOYSA-N 290.775 4.702 0 40 CJAB COc1ccc2cc(-c3ccccc3)[s+]cc2c1 5181078 OOBGAGBLXATGFR-UHFFFAOYSA-N 253.346 4.858 0 40 CJAB CCCCCc1nc2ccccc2n1Cc1ccccc1F 5545685 WXIZOUQTKYGLFH-UHFFFAOYSA-N 296.389 4.956 0 40 CJAB CC(C)COc1ccc(NCCCc2ccccc2)cc1 19738155 PHTLUOFSXMCQJV-UHFFFAOYSA-N 283.415 4.766 0 40 CJAB CC[C@@H](C(=O)c1ccc(C)cc1C)c1ccccc1 36940987 BXRFTWSNWDUJKE-MRXNPFEDSA-N 252.357 4.680 0 40 CJAB CCCCCCc1ccc(C(=O)c2cnccc2C)cc1 45029018 LRDGLRVZLJJHJG-UHFFFAOYSA-N 281.399 4.744 0 40 CJAB Cc1ccccc1CNC(=S)c1ccc(C(C)(C)C)cc1 408572581 KNRULUNPHYBSJC-UHFFFAOYSA-N 297.467 4.758 0 40 CJAB Nc1ccc(-c2nc(-c3ccccc3)nc3ccccc23)cc1 191156 GUCUWHAOGNZCCE-UHFFFAOYSA-N 297.361 4.546 0 40 CJAB COCn1nc(-c2ccccc2)c2c1[C@@H](C(C)C)CC[C@@H]2C 387853 RCTXBCQDFZWWAD-GOEBONIOSA-N 298.430 4.791 0 40 CJAB C1=C([C@@H]2CCCc3cc4c(nc32)CCCC4)CCCC1 1292391 MMEFVPPEAGSFLJ-KRWDZBQOSA-N 267.416 4.881 0 40 CJAB CCCCCC1CCC(C2CCC(O)CC2)CC1 2023184 LGORKSSOIBSSJH-UHFFFAOYSA-N 252.442 4.924 0 40 CJAB CC(C)(C)c1ccc(C(=O)C(Cl)(Cl)Cl)cc1 2572211 IMDHDEPPVWETOI-UHFFFAOYSA-N 279.594 4.537 0 40 CJAB COc1ccc(/C=C/c2nc3cc(Cl)ccc3o2)cc1 5155597 IOLDDJLOUGUYDP-RUDMXATFSA-N 285.730 4.660 0 40 CJAB Nc1cccc(-c2csc(-c3ccc(Cl)cc3)n2)c1 11568339 BOKFRPNWEHSDBD-UHFFFAOYSA-N 286.787 4.713 0 40 CJAB Cc1ccc([C@H](NC(=O)CC(C)C)c2ccccc2)cc1C 12775589 ZFNBQMZABFOXJX-HXUWFJFHSA-N 295.426 4.555 0 40 CJAB CCc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)s1 12944813 HXULTTCBLGVLBX-UHFFFAOYSA-N 299.317 4.582 0 40 CJAB Cc1cc2c(cc1O)[nH]c1ccc3c(c12)C=CC(C)(C)O3 15211548 KGHHJTRYOSFBOZ-UHFFFAOYSA-N 279.339 4.519 0 40 CJAB biogenic Cc1ccc(Nc2nc3c(s2)CCc2ccccc2-3)cc1 38710967 KXUSFRYCWMRIDZ-UHFFFAOYSA-N 292.407 4.961 0 40 CJAB COc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1 41055041 SCEGMVZBALJQBV-UHFFFAOYSA-N 284.746 4.640 0 40 CJAB CCCCN1CCC[C@@H]1c1cccnc1SC(C)(C)C 72217426 JONJCTKKVVWLFM-OAHLLOKOSA-N 292.492 4.909 0 40 CJAB COc1ccc(CNc2ccc(C)c(C)c2)cc1Cl 86583583 CABZBDXFCQSXBO-UHFFFAOYSA-N 275.779 4.578 0 40 CJAB CCN(c1ccccc1)c1ccc(Br)cc1 95915766 CLWBPOQFWUCIMN-UHFFFAOYSA-N 276.177 4.607 0 40 CJAB Cc1c(C(=O)Cc2cccs2)cccc1C(F)(F)F 575360389 HAVTZIPSIJIZIS-UHFFFAOYSA-N 284.302 4.501 0 40 CJAB CC[C@H](C)Cc1ccc(-c2ccc(C(=O)O)cc2)cc1 1405435 CCLVGHDFLATNLC-ZDUSSCGKSA-N 268.356 4.640 0 40 CJAB CSc1cc(/C=C/c2ccccc2)ccc1NC(C)=O 1723769 DYCNZYCOORIBSJ-CMDGGOBGSA-N 283.396 4.537 0 40 CJAB O=C(Nc1ccccc1Oc1ccccc1)c1ccccc1 3551871 YHAAAWMTEKLUJM-UHFFFAOYSA-N 289.334 4.731 0 40 CJAB Cc1ccc(N=P(N(C)C)(N(C)C)C(C)(C)C)c(C)c1 5379878 ZLXMNMCGIVMXAI-UHFFFAOYSA-N 295.411 4.888 0 40 CJAB CCN(CC)c1ccc(NCCCc2ccccc2)cc1 19738529 GMASILVAUCAKQI-UHFFFAOYSA-N 282.431 4.578 0 40 CJAB O=Cc1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 22009413 JTRDWIOIDMLMNN-XBXARRHUSA-N 293.753 4.871 0 40 CJAB in-vitro Fc1ccc(C(c2ccc(F)cc2)N2CCCCC2)cc1 89212511 WTOSWPBNFCJVHA-UHFFFAOYSA-N 287.353 4.540 0 40 CJAB CC[C@H](C)N1c2c(C)cc(C=O)cc2[C@H](C)CC1(C)C 260621845 PIXIUIFBSMMQDC-KGLIPLIRSA-N 273.420 4.698 0 40 CJAB Cc1ccc2c(=O)c(C(C)C)c(-c3ccccc3)[nH]c2c1 685938762 WNIBWRIFJCCXGA-UHFFFAOYSA-N 277.367 4.627 0 40 CJAB Cc1ccc(NC(=S)Nc2ccc(Cl)cc2)cc1F 93942 IIHULRDCTZZQKC-UHFFFAOYSA-N 294.782 4.596 0 40 CJAB CC1=C(CC[C@@H](C)C(=O)O)[C@H](/C(C)=C/C(C)C)CC1 4783329 GYVDMMDRZWANDS-VRCKCISPSA-N 264.409 4.816 0 40 CJAB CN1c2ccccc2[C@H]2C[C@@H](C3CCCCC3)CC[C@@H]21 4830562 BYSNUULVCMLHKJ-WDYCEAGBSA-N 269.432 4.969 0 40 CJAB CC(C)CC[C@H](CCNCc1ccco1)c1ccco1 5204625 FEMFSPIVXCQTOB-OAHLLOKOSA-N 275.392 4.572 0 40 CJAB Cc1cccc(C(=O)N[C@@H](c2ccc(Cl)cc2)C2CC2)c1 12892251 RDUZTOWIYKHNHZ-QGZVFWFLSA-N 299.801 4.530 0 40 CJAB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)/C=C/c1ccccc1 13404562 XUHLCFAFTMPEKX-XLUOALSBSA-N 286.415 4.704 0 40 CJAB Cc1ccc(C)c([C@@H](C)NC(=O)c2cc3ccccc3o2)c1 14573591 XJQGTECLEZLLQR-CQSZACIVSA-N 293.366 4.541 0 40 CJAB Fc1ccc(-c2cc(-c3ccc(Cl)cc3)n[nH]2)cc1 35242271 MIBDMFMVTWPXLQ-UHFFFAOYSA-N 272.710 4.536 0 40 CJAB CC(C)c1ccccc1NC(=O)N[C@@H]1CCCC[C@H]1C 40023823 MAKRIXNLACZDAE-UKRRQHHQSA-N 274.408 4.510 0 40 CJAB Cc1ccc(C[S@](=O)Cc2cccc3ccccc23)cc1 58201400 NAGZKERARKGKMN-OAQYLSRUSA-N 294.419 4.597 0 40 CJAB CCCC(CCC)C(=O)c1cc(F)ccc1Cl 97889289 NFQMFLGCVMQVMD-UHFFFAOYSA-N 256.748 4.878 0 40 CJAB [C-]#[N+]c1ccc(Cl)cc1C(=O)c1ccccc1Cl 104899411 ZPBGQRPFJGMLJD-UHFFFAOYSA-N 276.122 4.775 0 40 CJAB CC[C@@H](C)N1c2c(C)cc(C=O)cc2[C@H](C)CC1(C)C 260621854 PIXIUIFBSMMQDC-ZIAGYGMSSA-N 273.420 4.698 0 40 CJAB CC(C)(C)c1ccc(OC(=O)c2cc3ccccc3o2)cc1 143374 FVVAZLNFIMYCSK-UHFFFAOYSA-N 294.350 4.950 0 40 CJAB Cc1ccc(C(=O)Oc2cc(C(C)C)ccc2C)cc1 363526 BXFQFGQIDZYSLX-UHFFFAOYSA-N 268.356 4.646 0 40 CJAB CCCCCCC1CCN(CC(=O)c2ccccc2)CC1 1673114 GUADTKXHQKOIBZ-UHFFFAOYSA-N 287.447 4.552 0 40 CJAB Cc1ccc(CCC(=O)c2cccc(Cl)c2)cc1C 2517644 LKMSYXFTZLDCMW-UHFFFAOYSA-N 272.775 4.772 0 40 CJAB Cc1ccccc1OC(=O)c1ccc(-c2ccccc2)cc1 3183464 YBVRBRRAJRAIAM-UHFFFAOYSA-N 288.346 4.881 0 40 CJAB CCCC(=O)Nc1ccccc1Sc1ccccc1 6263906 AMCBGOJSUSFGPO-UHFFFAOYSA-N 271.385 4.576 0 40 CJAB S=C(S)Nc1ccc(Oc2ccc(Cl)cc2)cc1 96191677 OHQIZRHGJCWTNZ-UHFFFAOYSA-N 295.816 4.759 0 40 CJAB O=C(CSc1ccccc1)Nc1cccc2ccccc12 576504 MEJSRRSAWKDLSH-UHFFFAOYSA-N 293.391 4.571 0 40 CJAB CC[N+]1=C(C)C(C)(C)c2cc(-c3ccccc3)ccc21 1306424 IKMNSQMUFNBOEV-UHFFFAOYSA-N 264.392 4.770 0 40 CJAB FC(F)(c1ccccc1)C(F)(F)c1ccccc1 2566568 OVEWNBYMFPGNRR-UHFFFAOYSA-N 254.226 4.570 0 40 CJAB c1ccc(Nc2nc(-c3ccccc3)cs2)cc1 3185626 FAXWKQAPUYLLPC-UHFFFAOYSA-N 252.342 4.554 0 40 CJAB biogenic Cc1[nH]c2c(ccc3ccccc32)c1[C@H]1[C@@H](CCN)C1(C)C 5477673 RVAAARCEFQOBAS-SJLPKXTDSA-N 292.426 4.718 0 40 CJAB C[C@H](Nc1ccccc1Br)c1cccs1 19922646 UCJXMBHBJLZWTE-VIFPVBQESA-N 282.206 4.684 0 40 CJAB Cc1ccccc1NC(=O)N[C@@H](C)c1cccc(Cl)c1 40095269 HABXCRYLUQHXBI-LBPRGKRZSA-N 288.778 4.531 0 40 CJAB CC[Si](CC)(CC)c1c(Cl)cc(Cl)nc1Cl 196297068 IFHHLGVZWZMKPF-UHFFFAOYSA-N 296.701 4.757 0 40 CJAB O=C(Oc1ccccc1)c1ccc(-c2ccccc2)cc1 241693 MNWYTUTWNYTFHW-UHFFFAOYSA-N 274.319 4.573 0 40 CJAB biogenic CCC(CC)OC(=O)Nc1cccc2ccccc12 1595989 HVEKZYPMEUYRAW-UHFFFAOYSA-N 257.333 4.577 0 40 CJAB Cc1nc2c3ccccc3n(Cc3ccc(F)cc3)c2s1 2433767 KSAWISCYFAAUEK-UHFFFAOYSA-N 296.370 4.747 0 40 CJAB Cc1ccc(CCC(=O)c2ccccc2Cl)c(C)c1 2517501 MXAOZSUIJOFPEG-UHFFFAOYSA-N 272.775 4.772 0 40 CJAB CCCC[C@H]1C[C@@H]1C(=O)Nc1cccc2ccccc12 4361284 OZIHWJNQKZNHID-HOCLYGCPSA-N 267.372 4.605 0 40 CJAB Nc1ccc(Oc2ccc3c(c2)CCC3)cc1C(F)(F)F 14630427 QHWLKTFLGUZDFV-UHFFFAOYSA-N 293.288 4.569 0 40 CJAB CC(C)=C[C@H]1[C@@H](C(=O)Nc2c(C)cc(C)cc2C)C1(C)C 32843287 SQEGRNPHBQVUJX-HOTGVXAUSA-N 285.431 4.789 0 40 CJAB CCCCCCOc1c(F)cc(Br)cc1F 96543409 ZLUANTAMHPVYLL-UHFFFAOYSA-N 293.151 4.686 0 40 CJAB C[C@]12CCC=C1[C@@H]1CC[C@H]3CC(=O)CC[C@]3(C)[C@H]1CC2 253617153 AKYIMYFAJUTLBM-WPHMXFNYSA-N 272.432 4.908 0 40 CJAB CCCC[C@@H](CC)C(=O)c1ccc(OC(F)F)cc1 575361328 XFIWMORJKGYAOB-LLVKDONJSA-N 270.319 4.687 0 40 CJAB Cc1ccc(C)c(OC(=O)c2ccc(C(F)(F)F)cc2)c1 363765 OKYMSIBOEVAIOP-UHFFFAOYSA-N 294.272 4.541 0 40 CJAB COc1ccc(-c2cc(-c3ccc(Cl)cc3)no2)cc1 1870234 RKJMFQXQWFNZIF-UHFFFAOYSA-N 285.730 4.671 0 40 CJAB CCCCC/C(=C\c1ccccc1)[C@H]1OCC[C@H](C)O1 4692667 PIPUCNPURYFPQU-AECHWVTASA-N 274.404 4.802 0 40 CJAB CCCC[C@H](CC)C(=O)Nc1cccc(C(F)(F)F)c1 5467518 OEDSSAZIZRHKEL-NSHDSACASA-N 287.325 4.860 0 40 CJAB CCc1ccc(C(=O)Nc2ccc(C(C)C)cc2)cc1 6372537 KEINXTXRHIEYCQ-UHFFFAOYSA-N 267.372 4.625 0 40 CJAB Cc1cc(Oc2c(N)cccc2Cl)cc(C)c1Cl 14629277 XJTNQWXGZYMDIP-UHFFFAOYSA-N 282.170 4.985 0 40 CJAB CCCCc1ccc(NCc2ccc(OC)cc2)cc1 21513951 FXEMEWDLAAQPIZ-UHFFFAOYSA-N 269.388 4.650 0 40 CJAB CC[C@@H]1c2ccccc2N[C@H](Nc2ccccc2)[C@@H]1C 33671119 VWJVLZDUPWVBAL-XUWXXGDYSA-N 266.388 4.680 0 40 CJAB Cc1ccccc1C(=O)N[C@H](c1ccccc1)C(C)(C)C 40088005 YBIHOFBDWKDSJP-QGZVFWFLSA-N 281.399 4.512 0 40 CJAB Cc1ccc(-c2nc3cc(-n4cccc4)ccc3o2)cc1 226246438 ZJTHXWLYHDEWBW-UHFFFAOYSA-N 274.323 4.594 0 40 CJAB COC(C)(C)c1ccc(SCc2ccccc2)s1 1772715195 VKCPCRIBBKLLQH-UHFFFAOYSA-N 278.442 4.922 0 40 CJAB Cc1ccc(C(=O)c2cccc3ccccc23)c2c1CCC2 2576425 GZCQYBBVUZYWNO-UHFFFAOYSA-N 286.374 4.868 0 40 CJAB in-vitro Cc1c(Cl)cccc1NC(=O)CCC1CCCCC1 2736238 JRXQARKPIUJROS-UHFFFAOYSA-N 279.811 4.947 0 40 CJAB Cc1cc(Nc2ccccc2C)n(-c2ccc(F)cc2F)n1 3293231 ZDMRIFGHLPUKCM-UHFFFAOYSA-N 299.324 4.511 0 40 CJAB CC(C)Cc1ccc([C@H](C)C(=O)Nc2ccccc2F)cc1 4666344 MCDSSAHBQXYKLU-AWEZNQCLSA-N 299.389 4.766 0 40 CJAB COc1ccc(Nc2nc(-c3ccccc3)c(C)s2)cc1 5739571 KYAPENMWDXBYER-UHFFFAOYSA-N 296.395 4.871 0 40 CJAB CCc1ccc(Cl)c(CC)c1NC(=O)c1ccoc1C 9390205 SPDMMRCYBWNFER-UHFFFAOYSA-N 291.778 4.619 0 40 CJAB Cc1ccc([C@H](C)NCc2ccc(Cl)c(Cl)c2)o1 34993597 YLCNCMPAQBONJK-JTQLQIEISA-N 284.186 4.746 0 40 CJAB Fc1cc(-c2cccc(Br)c2)cc(F)c1F 95728140 LPYOOZQOLKDGEM-UHFFFAOYSA-N 287.078 4.533 0 40 CJAB CC(C)(C)c1ccc(C(C)(C)C)c2c1[C@@H]1C=C[C@H]2O1 96319571 ZGGXGLDDVUGMCK-OKILXGFUSA-N 256.389 4.964 0 40 CJAB Cc1ccc(C)c(C(=O)Nc2c(Cl)cccc2Cl)c1 225052412 FALVRESOIOPTAM-UHFFFAOYSA-N 294.181 4.863 0 40 CJAB CCc1ccccc1NC(=O)c1cccc2ccccc12 321029 OSDPZLHHZJYVOV-UHFFFAOYSA-N 275.351 4.655 0 40 CJAB biogenic Cc1cc(Cc2cc(C)c(O)c(C(C)(C)C)c2)cc(C)c1O 1086606 SEVWGDFPNPVQQD-UHFFFAOYSA-N 298.426 4.911 0 40 CJAB O=C(/C=C/c1cccs1)Nc1cccc2ccccc12 3206699 JBLOUBLWYPZMGS-ZHACJKMWSA-N 279.364 4.553 0 40 CJAB Cc1ccc2c(CC(=O)Nc3cccc(Cl)c3)coc2c1 3548286 FILQOKXTDBNBRW-UHFFFAOYSA-N 299.757 4.576 0 40 CJAB CC(C)Cc1ccc([C@@H](C)C(=O)Nc2cccc(F)c2)cc1 4666141 KWUNIUJSMYIZLU-CQSZACIVSA-N 299.389 4.766 0 40 CJAB CC(C)c1cccc(Oc2c(N)cccc2Cl)c1 14629268 PKKAQLGCDFBVIB-UHFFFAOYSA-N 261.752 4.838 0 40 CJAB Cc1ccccc1CCNc1cccc(Cl)c1C 19737809 ITHKDGAIETYFHG-UHFFFAOYSA-N 259.780 4.611 0 40 CJAB CCc1ccc(C(=O)c2ccc(Cl)cc2Cl)cc1 36941827 ANRHOZZKMBMQDN-UHFFFAOYSA-N 279.166 4.787 0 40 CJAB CCCCN1CCC[C@@H]1c1ccc(Oc2ccccc2)nc1 72212144 RHQBXCGLVZYUNU-GOSISDBHSA-N 296.414 4.811 0 40 CJAB CCCCN1CCCC[C@@H]1c1ccc2ncccc2c1 72221811 RQYZJJJYKUUIFN-GOSISDBHSA-N 268.404 4.562 0 40 CJAB Cc1ccc(-c2nc3ccc(-n4cccc4)cc3o2)cc1 216739608 XIOLPBFJQRABIV-UHFFFAOYSA-N 274.323 4.594 0 40 CJAB CC(C)(C)C(=O)c1cc(Cl)cc(Cl)c1Cl 379787185 BQJKLJMJSJSWJR-UHFFFAOYSA-N 265.567 4.876 0 40 CJAB CCCC[C@@H](CC)C(=O)c1ccc(SC)cc1 575358555 DMDRDNJFLUTBPW-GFCCVEGCSA-N 250.407 4.808 0 40 CJAB CC(=O)O[C@H](C)c1cc(C(C)(C)C)cc2c1CCC2(C)C 552467 LGKHGKSBZLRHIF-GFCCVEGCSA-N 288.431 4.832 0 40 CJAB CCCC[C@H](CC)CNC(=O)Nc1cccc(Cl)c1 5421210 AWKIVHTVKBXJIJ-LBPRGKRZSA-N 282.815 4.678 0 40 CJAB Clc1ccc(/C=C/[C@H]2Nc3ccccc3S2)cc1 5590072 XKWXYFQNKYFVBR-VSGCLNPGSA-N 273.788 4.897 0 40 CJAB C[C@@]12CC3CC(NCc4ccsc4)(C1)C[C@](C)(C3)C2 7524965 XMYUVIDWMJTXOF-HPZPOOBXSA-N 275.461 4.587 0 40 CJAB Oc1ccc(-c2nc3ccccc3nc2-c2ccccc2)cc1 13126507 QWWRLMGCJPKOGF-UHFFFAOYSA-N 298.345 4.669 0 40 CJAB Nc1ccccc1Oc1ccc(Cc2ccccc2)cc1 14629175 QMIQLBUKBOXKNI-UHFFFAOYSA-N 275.351 4.652 0 40 CJAB CC(C)=CCC/C(C)=C/Cc1c(O)ccc2ccc(=O)oc12 15120552 QPMKRRUDQIKGNH-VGOFMYFVSA-N 298.382 4.734 0 40 CJAB biogenic,in-vitro COc1ccc(Cl)cc1CNc1cccc(Cl)c1C 35180043 BWIMJMBTIYBVAF-UHFFFAOYSA-N 296.197 4.923 0 40 CJAB COc1ccc(C)cc1C(=O)C[C@H](C)CC(C)(C)C 36822694 KSBVJGQWIIMGEM-ZDUSSCGKSA-N 262.393 4.649 0 40 CJAB CSc1ccc(CCC(=O)c2ccc(C)c(C)c2)cc1 85651887 NNUXCQQINHGJPJ-UHFFFAOYSA-N 284.424 4.841 0 40 CJAB CC(C)(C)C(=O)n1c2c(c3cc(Cl)ccc31)CCCC2 227158100 YPVPIEBFUCXYRH-UHFFFAOYSA-N 289.806 4.860 0 40 CJAB CSc1ccc(CCC(=O)c2cc(C)cc(C)c2)cc1 2516667 IBAKEHZVWJAYBD-UHFFFAOYSA-N 284.424 4.841 0 40 CJAB CCN(N=O)c1ccc(/C=C2\C=Cc3ccccc32)cc1 17020169 YIMHZKNXDQIPKK-DTQAZKPQSA-N 276.339 4.762 0 40 CJAB CSc1ccc(NC(=O)Nc2cccc(Cl)c2)cc1 17743335 FWPSTMLHYLOIFL-UHFFFAOYSA-N 292.791 4.706 0 40 CJAB Cc1ccc2nc(Cl)c(Br)c(Cl)c2c1 95098202 GQCBHOLIJAEWTN-UHFFFAOYSA-N 290.975 4.613 0 40 CJAB Clc1cc(Cl)cc(-n2nc3ccccc3c2Cl)c1 159365 NWZQHEKVAFBDLP-UHFFFAOYSA-N 297.572 4.986 0 40 CJAB Oc1ccc(C2c3ccccc3Oc3ccccc32)cc1 5257040 OIXOSCRCPTVMFN-UHFFFAOYSA-N 274.319 4.678 0 40 CJAB CCCC[C@@H](CC)CNC(=O)Nc1cccc(Cl)c1 5420934 AWKIVHTVKBXJIJ-GFCCVEGCSA-N 282.815 4.678 0 40 CJAB C[C@@H](Oc1ccccc1)n1cccc1-c1ccccc1 5675611 YGMGBADJRYDEGG-OAHLLOKOSA-N 263.340 4.753 0 40 CJAB CCc1cccc(NC(=S)Nc2cc(C)ccc2F)c1 7351849 UOPNWZGNOXSNAK-UHFFFAOYSA-N 288.391 4.505 0 40 CJAB Cc1ccsc1/C=C/C(=O)Nc1ccc(Cl)cc1F 8078660 GTQRQAJRRGYBKI-SNAWJCMRSA-N 295.766 4.501 0 40 CJAB COc1ccc(-n2c(SC(C)C)nc3ccccc32)cc1 16035559 MWEZYNDLDWVFPH-UHFFFAOYSA-N 298.411 4.535 0 40 CJAB CSc1cc(CC(C)(C)C)c2cccc(C)c2n1 16362498 GEOCJKZEKUVLIS-UHFFFAOYSA-N 259.418 4.854 0 40 CJAB O=C(/C=C\c1ccccc1)Nc1cc(Cl)ccc1Cl 17024127 FTULSGDCBXSETD-TWGQIWQCSA-N 292.165 4.645 0 40 CJAB CCCOc1cccc(NC[C@H](C)Oc2ccccc2C)c1 19738359 PEWZKAGQORRTQP-INIZCTEOSA-N 299.414 4.663 0 40 CJAB Cc1ccc(-c2ccc(CNC(C)(C)C)o2)cc1Cl 20876548 DTKUFWNUDBYYMZ-UHFFFAOYSA-N 277.795 4.797 0 40 CJAB Cc1ccc(S[C@H](C)C(=O)Nc2ccc(C)cc2C)cc1 32709501 WRXFQTGFTYURMF-OAHLLOKOSA-N 299.439 4.731 0 40 CJAB CCCCN1c2cc(C)c(C(=O)O)cc2[C@@H](C)CC1(C)C 223777842 BULRARLMXYHPFL-ZDUSSCGKSA-N 289.419 4.586 0 40 CJAB Cc1ccc(CC(=O)Nc2c(C)cccc2C(C)C)c(C)c1 225802955 CJVVNAFRUHOLMB-UHFFFAOYSA-N 295.426 4.916 0 40 CJAB Cc1ccc(Nc2cc(-c3ccccc3)ncn2)cc1C 1286880 OUQHBPZLYINZOO-UHFFFAOYSA-N 275.355 4.504 0 40 CJAB COc1ccc(-c2nc(-c3ccccc3F)cs2)cc1 3328508 CMXNRNQNFCQLQX-UHFFFAOYSA-N 285.343 4.625 0 40 CJAB CCOc1ccc2nc(C)cc(Nc3ccc(C)cc3)c2c1 5585035 MLNFJUXNYPLUBM-UHFFFAOYSA-N 292.382 4.994 0 40 CJAB CCCCc1ccc(NC(=O)c2ccc(F)cc2F)cc1 7842613 USHFETZCRZTFGT-UHFFFAOYSA-N 289.325 4.560 0 40 CJAB CCOc1ccc(C(=O)Nc2c(C)cc(C)cc2C)cc1C 13582420 QEBVAWZTUJNJAL-UHFFFAOYSA-N 297.398 4.571 0 40 CJAB CC[C@@H](C)c1ccc(Oc2ccc(F)cc2N)cc1 14629953 WTPTZMOVXZMNEY-LLVKDONJSA-N 259.324 4.714 0 40 CJAB CC[C@@H](C)c1ccc(Oc2ccc(N)c(C)c2)cc1 14630876 NNTSNXPFQFBZCS-GFCCVEGCSA-N 255.361 4.883 0 40 CJAB in-vitro Nc1ccccc1SCc1ccc(Cl)c(Cl)c1 16450215 BNRPYEURBYQYQC-UHFFFAOYSA-N 284.211 4.868 0 40 CJAB CC(C)C(=O)Nc1ccc(/C=C2/C=Cc3ccccc32)cc1 16925390 LPQNXCDKYBKFED-LGMDPLHJSA-N 289.378 4.849 0 40 CJAB c1ccc(Sc2ncnc3sc4c(c23)CCCC4)cc1 126478 GZVGIWJQRGZZSQ-UHFFFAOYSA-N 298.436 4.721 0 40 CJAB CC(C)Cc1ccc([C@H](C)c2nc3ccccc3n2C)cc1 1321726 GYCKWHDXPVMFDG-HNNXBMFYSA-N 292.426 4.924 0 40 CJAB biogenic O=C(Nc1ccccc1)C1(c2ccccc2)CCCCC1 1585436 NUQYWJDAUYBBDD-UHFFFAOYSA-N 279.383 4.527 0 40 CJAB CC(=O)Nc1cc(-c2ccccc2)cc(-c2ccccc2)c1 1710284 MOICUEHJLVRJOK-UHFFFAOYSA-N 287.362 4.979 0 40 CJAB CCOc1ccc(-c2cc3n(c2)CCc2ccccc2-3)cc1 2273743 MGNSWOYCPUMTRB-UHFFFAOYSA-N 289.378 4.777 0 40 CJAB Cc1ccc2oc(C(=O)Nc3ccccc3C)c(C)c2c1 5032592 ZZMMVLFKAIHZJD-UHFFFAOYSA-N 279.339 4.610 0 40 CJAB O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1 7971020 JXNFCCXKSPFOGP-UHFFFAOYSA-N 299.679 4.611 0 40 CJAB Cc1c2c(nc3c1oc1ccccc13)CCCCCC2 8718054 NJFIFYXEWGCCQX-UHFFFAOYSA-N 265.356 4.948 0 40 CJAB Cc1ccc(NCc2ccc3c(c2)C[C@@H](C)O3)cc1Cl 10299489 QSRLPZBIUQQQOH-GFCCVEGCSA-N 287.790 4.584 0 40 CJAB Cc1ccoc1C(=O)Nc1ccc(Oc2ccccc2)cc1 11767731 BMKLADNYKPIMCU-UHFFFAOYSA-N 293.322 4.633 0 40 CJAB CC(C)=CCC/C(C)=C/[C@H](C(=O)O)C1CCCCC1 22113125 PWXFRHKMEYFEKX-GRNBYLDVSA-N 264.409 4.960 0 40 CJAB COCc1nc(-c2ccc(Oc3ccccc3)cc2)cs1 63630914 FDUPMEVQOILYMQ-UHFFFAOYSA-N 297.379 4.749 0 40 CJAB CC[C@H](C)N1c2cc(C)c(C=O)cc2[C@@H](C)CC1(C)C 223183810 YOMHZWQMXBWMSH-KBPBESRZSA-N 273.420 4.698 0 40 CJAB CCC(CC)C(=O)c1ccc(Br)cc1Cl 229215625 BDSIFRVNDXEVQL-UHFFFAOYSA-N 289.600 4.721 0 40 CJAB CCCN1C(=O)/C(=C\c2ccc(CC)cc2)c2ccccc21 409111834 DBZUQYQCZZYQSG-JXAWBTAJSA-N 291.394 4.546 0 40 CJAB CCc1ccc(-c2csc(Nc3cc(C)ccn3)n2)cc1 70694 WTKNXHNHYFBJLO-UHFFFAOYSA-N 295.411 4.820 0 40 CJAB O=C(COc1ccc(Cl)cc1)c1ccc2ccccc2c1 3328749 KTJPEQGBYVPHHP-UHFFFAOYSA-N 296.753 4.755 0 40 CJAB c1csc(-c2nc(NC3CCCC3)c3ccccc3n2)c1 3453135 IJPBBJDUSHQHRQ-UHFFFAOYSA-N 295.411 4.713 0 40 CJAB C[C@@H]1CCCCCCCCCCCCCOC1=O 4025575 SFBRIARRAADNRK-OAHLLOKOSA-N 254.414 4.861 0 40 CJAB biogenic CCCCCn1c(CC(C)(C)C)nc2ccccc21 5545656 QQELONLKRZVSFL-UHFFFAOYSA-N 258.409 4.815 0 40 CJAB Cc1ccc(NC(=O)c2cccc(C)c2C)c(Cl)c1 6509259 QCGZORSMPGYYIU-UHFFFAOYSA-N 273.763 4.518 0 40 CJAB O=C(Cc1ccc2ccccc2c1)Nc1ccc(Cl)cc1 8288598 MPOBPVPENYQSTH-UHFFFAOYSA-N 295.769 4.674 0 40 CJAB Cc1cc(C)c(NC(=O)[C@H]2CCCc3ccccc32)c(C)c1 12901258 ZFJMXWHYFHNOSO-SFHVURJKSA-N 293.410 4.670 0 40 CJAB CC[C@@H](C)c1ccc(NC(=O)c2cccc(C)c2OC)cc1 14258140 XUSYCQTWBGILMI-CYBMUJFWSA-N 297.398 4.769 0 40 CJAB Cc1cccc(C(=O)N(C)[C@@H](C)c2cc3ccccc3o2)c1 32753931 RUUZGKSPEYHBAY-AWEZNQCLSA-N 293.366 4.574 0 40 CJAB C[C@H](CC(=O)c1ccc(F)cc1F)CC(C)(C)C 37354593 AYAXAIVVFHIYBH-SNVBAGLBSA-N 254.320 4.610 0 40 CJAB Cc1cc(Br)c2oc(-c3ccccc3)nc2c1 40538135 WXXWLHIATFSZND-UHFFFAOYSA-N 288.144 4.566 0 40 CJAB CSc1ccc(C(=O)CCc2ccc(C)cc2)cc1 43212028 DULNFXKGDREAJY-UHFFFAOYSA-N 270.397 4.532 0 40 CJAB C[Si](C)(C)N(C(=O)Nc1ccccc1)c1ccccc1 195763236 OUYBHCPCSNUQHE-UHFFFAOYSA-N 284.435 4.560 0 40 CJAB Clc1ncnc(Nc2ccccc2)c1-c1ccccc1 217688751 XDQAZEJCKRRFRN-UHFFFAOYSA-N 281.746 4.541 0 40 CJAB Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)c(C)c1 385237 QQEQWLPQNOPFJY-UHFFFAOYSA-N 293.288 4.575 0 40 CJAB Cc1ccc2oc(-c3ccc(C(C)C)cc3)c(O)c(=O)c2c1 1933208 PQBNFWAEWSZZOB-UHFFFAOYSA-N 294.350 4.597 0 40 CJAB biogenic Cc1ccc(Cl)cc1-c1ccc(CNC(C)(C)C)o1 20158647 KBMCHBIBVPKBQX-UHFFFAOYSA-N 277.795 4.797 0 40 CJAB O=[N+]([O-])c1ccccc1-c1ccccc1-c1ccccc1 39251538 GTKTWWPIUJSHMQ-UHFFFAOYSA-N 275.307 4.929 0 40 CJAB CCc1ccccc1NC(=O)c1cc(SC)ccc1C 40050305 XSVRYKPMLHMUHS-UHFFFAOYSA-N 285.412 4.532 0 40 CJAB CC(C)(C)CC(=O)N[C@H](c1cccs1)C1CCCC1 84169565 KHTCWMBVKOCIJS-HNNXBMFYSA-N 279.449 4.532 0 40 CJAB FC(F)c1nc2ccccc2c(Cl)c1Br 96529304 MPIBMJLCPPTHCX-UHFFFAOYSA-N 292.510 4.588 0 40 CJAB CCCCCc1ccc(C(=O)COCc2ccccc2)cc1 382673284 FUBGNLRKGWTGBM-UHFFFAOYSA-N 296.410 4.819 0 40 CJAB CCC(C)(C)C(=O)c1ccc(SC(F)(F)F)cc1 575361022 NXJPWWMWGCNKOY-UHFFFAOYSA-N 276.323 4.917 0 40 CJAB CCOc1ccc2nc(/C=C/c3ccccc3)ccc2c1 5422672 ACPWHKXBZIPXKQ-CSKARUKUSA-N 275.351 4.804 0 40 CJAB CCCCCn1c(/C=C/c2ccco2)nc2ccccc21 6310304 JNSGKAORFSHBEH-VAWYXSNFSA-N 280.371 4.990 0 40 CJAB Cc1ccc(NC(=O)C(C)(C)c2ccccc2)cc1Cl 7653875 CWQUVZZJOWRIPE-UHFFFAOYSA-N 287.790 4.565 0 40 CJAB Cn1c(-c2ccc(Br)cc2)cc2ccccc21 9668920 HXHHFFNBRIMCIX-UHFFFAOYSA-N 286.172 4.608 0 40 CJAB Cc1ccc(-c2cc3ccccc3nc2N2CCCC2)cc1 36378222 YXIOVMIBWCDOTK-UHFFFAOYSA-N 288.394 4.810 0 40 CJAB O=C(c1ccc(-c2ccccc2)cc1)c1cc(F)ccc1F 95916022 GKKVWXXVGVCZQX-UHFFFAOYSA-N 294.300 4.863 0 40 CJAB Cc1ccc(-c2nc3ccccn3c2NC(C)(C)C)cc1 320113 UGQVUNRZJYGZLR-UHFFFAOYSA-N 279.387 4.520 0 40 CJAB CSc1nc(Sc2cccc(C)c2)c2ccccc2n1 1392720 PZJHAAIXIIGTLJ-UHFFFAOYSA-N 298.436 4.811 0 40 CJAB CN(C)CCC[C@H]1c2ccccc2CSc2ccccc21 2039143 UTAPTDWKRLVUMP-KRWDZBQOSA-N 297.467 4.766 0 40 CJAB CCCCCC[C@H](O)CCCCCCCCCCC(N)=O 4582285 ALDZNWBBPCZXGH-KRWDZBQOSA-N 299.499 4.704 0 40 CJAB C[C@H](CNc1ccccc1Cl)Oc1ccc(Cl)cc1 19738191 NSSLPLYYJIMNQR-LLVKDONJSA-N 296.197 4.873 0 40 CJAB Fc1ccc(F)c(CSc2ccc(Cl)cc2)c1 66347153 IGFFKYIHTJTKBF-UHFFFAOYSA-N 270.731 4.911 0 40 CJAB Cc1cc(C)cc(OCc2cccc(Br)c2)c1 70136099 RCEMBLWQQGVHIH-UHFFFAOYSA-N 291.188 4.645 0 40 CJAB COc1cc(F)c(C(=O)C[C@@H](C)CC(C)(C)C)cc1F 575362011 UTRDURZWHNKZGM-SNVBAGLBSA-N 284.346 4.619 0 40 CJAB Cc1ccc(OCc2nc3ccccc3n2C(C)C)cc1 203093 WQMYCHLRZCYXQF-UHFFFAOYSA-N 280.371 4.505 0 40 CJAB S=c1c(-c2ccc3c(c2)OCCO3)coc2ccccc12 490633 XRHUEZYVYKZVQB-UHFFFAOYSA-N 296.347 4.600 0 40 CJAB biogenic Cc1ccc(CCC(=O)c2cccc(C)c2C)c(C)c1 2517492 FHEVCTWICVJZSL-UHFFFAOYSA-N 266.384 4.736 0 40 CJAB CCCCc1ccc(C(=O)CCCCCCC(=O)O)cc1 2579953 JKFYZRAXARKFBZ-UHFFFAOYSA-N 290.403 4.637 0 40 CJAB Cc1n[nH]c(C)c1CCCCOc1cccc(C(C)C)c1 4568319 CKYBRJKBMCKYTC-UHFFFAOYSA-N 286.419 4.552 0 40 CJAB COc1ccc(-n2c3ccccc3c3ccccc32)cc1 4718851 VZQJKWIYMIKLPA-UHFFFAOYSA-N 273.335 4.792 0 40 CJAB CCCCCOc1ccccc1CNc1ccccc1OC 19737984 AUGIDGPZPLQOKG-UHFFFAOYSA-N 299.414 4.876 0 40 CJAB Cc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1C 36940711 NYQKCJNJBUHVKP-UHFFFAOYSA-N 266.384 4.832 0 40 CJAB Cc1cc(C)cc(OCc2ccccc2Br)c1 70136060 HJESXYJWSZLABZ-UHFFFAOYSA-N 291.188 4.645 0 40 CJAB Clc1cc(Cl)c2nc(Cl)cc(Cl)c2c1 82788849 HLZPYWBLOVMQJV-UHFFFAOYSA-N 266.942 4.848 0 40 CJAB CCc1ccc([C@@H](C)N[C@H](C)c2cccnc2Cl)cc1 95419219 DWQBRMBUHSSUMF-CHWSQXEVSA-N 288.822 4.709 0 40 CJAB CCc1ccc(-c2nc(S)c(-c3ccc(C)cc3)[nH]2)cc1 102922352 AWPBBSQAXSUADZ-UHFFFAOYSA-N 294.423 4.903 0 40 CJAB Cc1cc(OC2CCCCC2)cc(C)c1Br 235898078 AISLLPABGWCAGN-UHFFFAOYSA-N 283.209 4.777 0 40 CJAB Clc1ccc2nc(-c3cccnc3Cl)sc2c1 1405192 RYYJRQBHQLPGNH-UHFFFAOYSA-N 281.167 4.665 0 40 CJAB Cc1cccc(Cn2c(CC(C)C)nc3ccccc32)c1 1447780 IIWCZPBPTIIJBM-UHFFFAOYSA-N 278.399 4.592 0 40 CJAB O=C(c1cccc(Cl)c1)c1cccc2ccccc12 1689884 OYCONCVJFDHAGK-UHFFFAOYSA-N 266.727 4.724 0 40 CJAB CCc1ccc(Nc2nc(C)nc3sc(C)c(C)c23)cc1 3298474 BIHLTRAMBYDWIQ-UHFFFAOYSA-N 297.427 4.923 0 40 CJAB CC[C@H](C)c1ccc(NC(=O)c2ccc(F)cc2F)cc1 3433305 YSIWQBFLWDCHIJ-NSHDSACASA-N 289.325 4.731 0 40 CJAB CC1=Nc2ccccc2C(c2ccccc2)(c2ccccc2)N1 4314777 YJZHQSANMCJMBE-UHFFFAOYSA-N 298.389 4.632 0 40 CJAB C[C@@]1(Cl)C(=O)C[C@@H](c2ccccc2)[C@H]1c1ccccc1 4360987 QRBQQPHYLRNNPH-CGTJXYLNSA-N 284.786 4.524 0 40 CJAB CCCCN(CCCC)CCCCCCCCCO 4409972 HPDGACSTJAWALA-UHFFFAOYSA-N 271.489 4.612 0 40 CJAB CCc1ccccc1Nc1cc(C)nc2ccccc12 40400801 WABJCDBAOOQCRS-UHFFFAOYSA-N 262.356 4.849 0 40 CJAB CCc1cc(N)cc(C)c1NC(=O)c1ccc(C(C)C)cc1 45888538 UANLSDJELGCZOD-UHFFFAOYSA-N 296.414 4.515 0 40 CJAB Cc1ccc2nc(Sc3ccccc3)c(C=O)cc2c1 89261579 KUKXTRCUGVWKFV-UHFFFAOYSA-N 279.364 4.507 0 40 CJAB Cc1ccc2[nH]c(SCc3ccc(F)cc3)nc2c1C 94953 AJPUQURWZFUQPX-UHFFFAOYSA-N 286.375 4.611 0 40 CJAB CCCCNc1nc(-c2ccccc2C)nc2ccccc12 2303232 OBJLQBULLVJINK-UHFFFAOYSA-N 291.398 4.817 0 40 CJAB CC(C)c1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1 4666177 NZSSZZSSKIZLOM-UHFFFAOYSA-N 287.790 4.645 0 40 CJAB S=c1nc(-c2ccccc2)ccn1-c1cccc(Cl)c1 5672852 HLIQZJZHOFMWKZ-UHFFFAOYSA-N 298.798 4.922 0 40 CJAB c1ccc2cc(CCc3cc4ccccc4cn3)ncc2c1 13283864 PXXUZIMEDAOJEB-UHFFFAOYSA-N 284.362 4.568 0 40 CJAB Cc1c(-c2cnc3ccccc3n2)sc2ccccc12 16266677 PLEOIGBGOYDSHP-UHFFFAOYSA-N 276.364 4.820 0 40 CJAB c1ccc(C(CCNCc2ccco2)c2ccccc2)cc1 61012041 AJVRFAPSKWXTIR-UHFFFAOYSA-N 291.394 4.591 0 40 CJAB C[C@@]12C[C@H](c3ccccc3N1)[C@@H]1C[C@]2(C)Nc2ccccc21 104214359 BUBFKGPFTSSQPA-YKCBXCCJSA-N 290.410 4.716 0 40 CJAB CSc1cccc(NC(=O)c2cc(C)c(C)cc2C)c1 225642107 ABOCPEIRXMRGMS-UHFFFAOYSA-N 285.412 4.586 0 40 CJAB CC1=CC[C@H]([C@@H]2OC[C@H]3C[C@H]2C(C)=C[C@H]3C)[C@@H](C)C1 504775865 WBKMHGSGQSVCJQ-USQBUYPNSA-N 260.421 4.596 0 40 CJAB biogenic CC[C@H](C(=O)c1cccc(F)c1Cl)c1ccccc1 575361562 QYKJWWXONMYMKB-LBPRGKRZSA-N 276.738 4.856 0 40 CJAB Cc1ccc(NC(=S)Nc2ccc(C)c(C)c2)cc1C 167301 MUIABUGBWZVRME-UHFFFAOYSA-N 284.428 4.729 0 40 CJAB CCC[C@H]1CCCN2CCCc3c([nH]c4ccccc34)[C@@]12C 2132967 HFTKZFPMMURMOX-MGPUTAFESA-N 296.458 4.841 0 40 CJAB biogenic CCc1cccc(NC(=O)[C@@H](C)Sc2ccc(C)cc2)c1 8130168 DHYZEWRPDXMTCZ-CQSZACIVSA-N 299.439 4.677 0 40 CJAB Cc1cc(C)c(NC(=O)c2ccc(Cl)cc2F)c(C)c1 15577363 UDYPKLJTQUEHTH-UHFFFAOYSA-N 291.753 4.657 0 40 CJAB Cc1cccc(-c2cc(Nc3ccccc3)nc(C)n2)c1 15859106 QHCAEPBIHBASSV-UHFFFAOYSA-N 275.355 4.504 0 40 CJAB CC(C)c1ccc(O[C@H](C)CNc2ccccc2)cc1 19738111 RWEDKIFTTVHXHC-OAHLLOKOSA-N 269.388 4.689 0 40 CJAB O=C(O)c1ccc(-c2cc(Cl)c(Cl)cc2Cl)o1 36984576 PPCCQEOXTLMORJ-UHFFFAOYSA-N 291.517 4.605 0 40 CJAB Cc1ccc(C)c(Oc2ccccc2/C=C/C(=O)O)c1C 37382556 WXPOLSQBRBTEDI-ZHACJKMWSA-N 282.339 4.502 0 40 CJAB in-vitro Cc1[nH]c2ccc(Oc3ccccc3Cl)cc2c(=O)c1C 37947541 KONMQGLHIQAIBE-UHFFFAOYSA-N 299.757 4.591 0 40 CJAB in-vitro Cc1cc(C)c2nc(Nc3nc4ccccc4o3)sc2c1 57352526 HIABSSVSIMJCTK-UHFFFAOYSA-N 295.367 4.798 0 40 CJAB Clc1ccc(CNc2cccc3ncccc23)cc1 411417 HDUXWVWQXPCNSM-UHFFFAOYSA-N 268.747 4.500 0 40 CJAB Cc1ccc2c(-c3cn4c(C)c(C)sc4n3)c(C)[nH]c2c1 484988 RXCSEHYQQDHTOP-UHFFFAOYSA-N 295.411 4.778 0 40 CJAB CC(=O)c1c(C)[nH]c(-c2csc(-c3ccccc3)n2)c1C 3547659 GZWIFKKHMLVFNN-UHFFFAOYSA-N 296.395 4.625 0 40 CJAB C[C@H]1C[C@H]1c1ccc(/C=C2\C(=O)Nc3cc(Cl)ccc32)o1 8117315 IPLOOOCGQKNXJE-GKTYOMFPSA-N 299.757 4.549 0 40 CJAB CCCCNCc1ccc(-c2ccc(C)c(Cl)c2)o1 20876567 WZGWLDBOHTVGPV-UHFFFAOYSA-N 277.795 4.798 0 40 CJAB CC[C@H](C)c1ccc(OCC[C@@H]2CCCNC2)c(Cl)c1 42770808 YECXNLZIGVZHHY-KBPBESRZSA-N 295.854 4.622 0 40 CJAB Cc1cc(N)cc2nc(-c3cc(Cl)cc(Cl)c3)oc12 70461460 VBKZCILVENXUST-UHFFFAOYSA-N 293.153 4.692 0 40 CJAB CC/C=C/C/C=C/C=C\[C@H](O)CCCCCCCC(=O)O 111459691 RIGGEAZDTKMXSI-HQMLWUJJSA-N 294.435 4.631 0 40 CJAB Cc1cccc(C)c1NC(=O)/C=C/c1ccccc1Cl 579526 SOVJOJHZQUSMFL-ZHACJKMWSA-N 285.774 4.609 0 40 CJAB CC(C)(C)c1ccc([C@@H](O)c2ccc(Cl)cc2)cc1 4242225 XYUQBWAERKVOQD-MRXNPFEDSA-N 274.791 4.719 0 40 CJAB Fc1ccccc1-c1csc(-c2ccsc2)n1 8102535 DBIILGFLCCGZBI-UHFFFAOYSA-N 261.346 4.678 0 40 CJAB Cc1ccc(C)c2sc(Nc3nc4ccccc4o3)nc12 57352530 NEGZYSBGIPYJPQ-UHFFFAOYSA-N 295.367 4.798 0 40 CJAB Clc1ccccc1-c1nc(Cl)c(Cl)s1 72220926 YCTKCZDUTIUQNA-UHFFFAOYSA-N 264.564 4.770 0 40 CJAB Fc1ccc(SCc2ccc(Cl)cc2)cc1F 95733591 CESJVZCNFWLILH-UHFFFAOYSA-N 270.731 4.911 0 40 CJAB CN(Cn1c2ccccc2c2ccccc21)c1ccccc1 974160 YLNBDRJCPSPLGV-UHFFFAOYSA-N 286.378 4.888 0 40 CJAB c1ccc(CSCc2cc(-c3ccccc3)no2)cc1 1392399 ITWYJJCFDJLCMQ-UHFFFAOYSA-N 281.380 4.775 0 40 CJAB CSc1ccccc1C(=O)CCc1ccc(Cl)cc1 2517276 LCQPLOSNALVIIW-UHFFFAOYSA-N 290.815 4.877 0 40 CJAB CC(=O)c1cc(Cl)ccc1Sc1ccccc1 6262487 KDCUVYCUWBNTBV-UHFFFAOYSA-N 262.761 4.694 0 40 CJAB C[C@]12CC[C@H]3[C@@H](CC=C4CCCC[C@@]43C)[C@@H]1CC[C@@H]2O 13737741 ADWFPYROOHCVON-DYKIIFRCSA-N 274.448 4.700 0 40 CJAB CSc1ccc(C)c(C(=O)NC2CCCCCCC2)c1 32906314 RLXUUCRXVZQLBM-UHFFFAOYSA-N 291.460 4.560 0 40 CJAB Cc1ccc(C(=O)c2ccc(C(C)(C)C)cc2)cc1F 37354807 RQEZXNCLTWCMAP-UHFFFAOYSA-N 270.347 4.663 0 40 CJAB Cc1ccc(NC(=O)Nc2cc(Cl)ccc2F)cc1C 51354200 GRPJRQRQAFIVHW-UHFFFAOYSA-N 292.741 4.740 0 40 CJAB Cc1ccc(-c2nc3c(C)cccc3s2)cc1C 73638503 HXOQDJAIXYQCNN-UHFFFAOYSA-N 253.370 4.889 0 40 CJAB COc1ccc(OC)c2c1[C@@H]1C(=C(C)C)[C@@H]2c2ccccc21 101037500 NNGOUFRUGUIXAG-ROUUACIJSA-N 292.378 4.631 0 40 CJAB C[C@@]12CCC[C@H]1[C@@H]1[C@@H](O)C[C@H]3CCCC[C@]3(C)[C@H]1CC2 118913154 GUCUXPJTVXMEKL-KYQPOWKGSA-N 276.464 4.780 0 40 CJAB in-vitro Cc1ccc(-c2nc3c(ccc4ccccc43)o2)cc1N 216762726 USUDOUQNORGLCB-UHFFFAOYSA-N 274.323 4.539 0 40 CJAB CCc1ccc(CC(=O)Nc2ccc(C(C)C)cc2)cc1 225828459 NJWACLMMJRHQTK-UHFFFAOYSA-N 281.399 4.554 0 40 CJAB Cc1ccc(SCc2nc3ccccn3c2Cl)cc1 193587 JBIQRZNNOUEQPH-UHFFFAOYSA-N 288.803 4.588 0 40 CJAB Cc1ccc2nc(-c3ccccc3)c(NC3CCCC3)n2c1 417890 YACCFNFIRWJJFX-UHFFFAOYSA-N 291.398 4.664 0 40 CJAB Fc1ccc(SCc2ccc(Cl)cc2)cc1 2040647 GBZXOIUBLKUSJR-UHFFFAOYSA-N 252.741 4.771 0 40 CJAB C1=C[C@H]2C[C@@H]1[C@H]1[C@H]2N=NC12c1ccccc1-c1ccccc12 4147008 LKDLQMFMBWFODU-HTLFUODRSA-N 284.362 4.567 0 40 CJAB Cc1ccccc1C(=O)Sc1ccc(Cl)cc1 4554224 UKGGTUVMNFFABX-UHFFFAOYSA-N 262.761 4.581 0 40 CJAB CCCn1c(-c2ccccc2Cl)nc2ccccc21 4748984 BOHZCUKKUIMHBR-UHFFFAOYSA-N 270.763 4.767 0 40 CJAB Cc1ccc(C(C)C)c(OCc2nc3ccc(C)cc3[nH]2)c1 5818390 LGKXWXXBINFHEM-UHFFFAOYSA-N 294.398 4.882 0 40 CJAB biogenic Clc1cc(Cl)c2nc(-c3ccccc3)[nH]c2c1 6694702 BPTPZEQDECOOQT-UHFFFAOYSA-N 263.127 4.537 0 40 CJAB O=C(Nc1cc2c(s1)CCCC2)c1ccc(Cl)cc1 9193875 LQGIRUWFPYEBTP-UHFFFAOYSA-N 291.803 4.533 0 40 CJAB CC(=O)c1cnc(N(c2ccccc2)c2ccccc2)s1 16322064 UFWXOYQPRFVZLB-UHFFFAOYSA-N 294.379 4.816 0 40 CJAB COc1cccc(N[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)c1 20562200 WRENWCVRVNPBPP-KBRIMQKVSA-N 261.409 4.568 0 40 CJAB in-vitro CCC(CC)c1nn2cc(-c3cc(C)ccc3C)nc2s1 40963849 JKNRKORLPSGAKG-UHFFFAOYSA-N 299.443 4.978 0 40 CJAB FC(Cl)(Cl)c1ccc(C(F)(Cl)Cl)cc1 72265646 JVOGYTKYZPYUEA-UHFFFAOYSA-N 279.928 4.801 0 40 CJAB CC(C)CCOc1ccc(C(F)(F)F)cc1Cl 95738593 YUOSWGOBCCXYQP-UHFFFAOYSA-N 266.690 4.784 0 40 CJAB CC1=CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@H]4O)[C@@H]3CC[C@@H]2C1 118923995 QAIMFJMXMJSLSI-KWQGSUNZSA-N 288.475 4.946 0 40 CJAB CCc1cccc(C(=O)[C@H](CC)c2ccccc2)c1 229260783 MMMQNJCNVRYIDG-QGZVFWFLSA-N 252.357 4.626 0 40 CJAB CC(C)COc1ccc(-c2nc3ccccc3s2)cc1 409195171 RWIGKGJDDRSBOP-UHFFFAOYSA-N 283.396 4.998 0 40 CJAB CC(C)c1ccc(N2C(=O)CSC23CCCCC3)cc1 2503295 MJTYDSUZNZLKCL-UHFFFAOYSA-N 289.444 4.550 0 40 CJAB Cc1cc(C)c2c(c1)N[C@H](c1cccs1)[C@@H]1CCO[C@H]21 4004245 UPRFTXAQTMXIMC-ZLIFDBKOSA-N 285.412 4.609 0 40 CJAB Cc1cccc(O[C@@H](C)C(=O)Nc2ccc(C(C)C)cc2)c1 6372408 XTZXZPYWKWCWJQ-HNNXBMFYSA-N 297.398 4.524 0 40 CJAB O=C(C[C@H]1C=CCC1)Nc1ccccc1Oc1ccccc1 12891959 OJJIUYMZGXKENL-HNNXBMFYSA-N 293.366 4.774 0 40 CJAB CC[C@@H](C)c1ccccc1NC(=S)NC1CCCCC1 13793722 JGLGDAHATYTFHN-CYBMUJFWSA-N 290.476 4.819 0 40 CJAB CC[C@@H](C)Oc1cccc(NCc2cccc(C)c2)c1 19737549 JWGUNXYIZWVWHE-OAHLLOKOSA-N 269.388 4.784 0 40 CJAB CCCNc1cc(Cl)ccc1Oc1ccccc1 83450810 MFWNBNAWKAVOHV-UHFFFAOYSA-N 261.752 4.954 0 40 CJAB O=C(O)c1ccc(Cl)cc1-c1csc(C(F)F)c1 575629181 LOZZEYJPJICVBD-UHFFFAOYSA-N 288.702 4.704 0 40 CJAB Cc1cc(-c2ccccc2)c2cc(Cl)ccc2n1 275679 NQIDRVKTLRTLLV-UHFFFAOYSA-N 253.732 4.864 0 40 CJAB CN(CCCCCCN(C)c1ccccc1)c1ccccc1 1755726 PCPYJVBGRZDJLC-UHFFFAOYSA-N 296.458 4.820 0 40 CJAB CCCC[C@@H](CC)Cn1c(=O)cc(C)c2ccccc21 2048408 QTTHFMXEHKXGGH-OAHLLOKOSA-N 271.404 4.526 0 40 CJAB CC1(C)[C@@H]2CC[C@@]1(C)[C@H]1Sc3ccccc3N=C21 6634256 DDZQNHLLYXFMOE-OOVXXXAESA-N 257.402 4.690 0 40 CJAB Clc1cccc(Cl)c1CNC1CCCCCC1 16383693 ANERVKYNMVOSCC-UHFFFAOYSA-N 272.219 4.806 0 40 CJAB Cc1ccc(N(C)C(=S)Nc2ccc(C(C)C)cc2)cc1 72332235 CDQCVAVJZJXETQ-UHFFFAOYSA-N 298.455 4.952 0 40 CJAB CCc1ccccc1C(=O)c1c(Cl)cccc1Cl 95916900 DWTOLFNSUKSZJQ-UHFFFAOYSA-N 279.166 4.787 0 40 CJAB CC(C)(C)Oc1ccc(C(=O)CCc2ccccc2)cc1 575357795 RBJOTFHGXPWWHC-UHFFFAOYSA-N 282.383 4.679 0 40 CJAB Cc1cc(C)cc(NC(=S)Nc2ccc(Cl)cc2)c1 164988 GVTFEVUPTDYRKX-UHFFFAOYSA-N 290.819 4.766 0 40 CJAB c1ccc(SCc2csc(-c3ccsc3)n2)nc1 165430 RCKZXEGDWLFZTK-UHFFFAOYSA-N 290.438 4.559 0 40 CJAB Fc1ccc(-c2csc(Nc3ccccc3)n2)cc1 1104834 HXVFUSRCVKYALB-UHFFFAOYSA-N 270.332 4.693 0 40 CJAB CC[C@@]1(C)c2cc(C)c(C(C)=O)cc2C(C)(C)[C@@H]1C 1747570 XVVKDBNRVVPPRQ-SCLBCKFNSA-N 258.405 4.793 0 40 CJAB Cc1cc(C)cc(Oc2c(F)c(F)c(F)c(F)c2F)c1 3206923 OONQTNXSQYPXQO-UHFFFAOYSA-N 288.215 4.791 0 40 CJAB Cc1ccc(NC(=S)Nc2c(C)cccc2C)cc1F 7351899 GWLJJAVEGGIASR-UHFFFAOYSA-N 288.391 4.560 0 40 CJAB CC[C@@H](C)C(=O)Nc1ccccc1Oc1ccc(C)cc1 32895945 RHFAUNHBLASZJG-CQSZACIVSA-N 283.371 4.772 0 40 CJAB CC(C)N1CCC[C@H]1c1cccnc1Sc1ccccc1 72217661 CHIUHNKLHUAICC-KRWDZBQOSA-N 298.455 4.778 0 40 CJAB Cc1cc(SCc2nccn2C(C)C)nc2ccccc12 72270487 BGKBIWIAWMIYFY-UHFFFAOYSA-N 297.427 4.613 0 40 CJAB C[C@@]12CCC[C@@H]1[C@@H]1C[C@@H]3CCC[C@](C)(C3=O)[C@@H]1CC2 104131241 NTOXLBGWBJNMLB-ZUHXYLFWSA-N 260.421 4.598 0 40 CJAB Cc1ccc(C(=O)OCc2ccc(Cl)c(Cl)c2)cc1 482434 XVLXXYIAKAMRPJ-UHFFFAOYSA-N 295.165 4.659 0 40 CJAB O=C1c2ccccc2-c2cn(-c3ccccc3)c3cccc1c23 1671634 HISXVQBXYIXQPW-UHFFFAOYSA-N 295.341 4.842 0 40 CJAB COc1ccccc1Nc1nc(-c2ccccc2)c(C)s1 5511598 RNTGLAZOMPAVKX-UHFFFAOYSA-N 296.395 4.871 0 40 CJAB Cc1ccc(O)c([C@@H](Cc2ccccc2)c2ccc(C)o2)c1 5542833 YIHMEFFOTFJJAU-GOSISDBHSA-N 292.378 4.977 0 40 CJAB biogenic COc1ccc(-c2nc3c(C)cc(C)cc3[nH]2)cc1Cl 70462785 VDDJVYDZDOFRRV-UHFFFAOYSA-N 286.762 4.509 0 40 CJAB Cc1ccc2oc(Cc3cccc(C(F)(F)F)c3)nc2c1 199796990 CPUICNSGMWRCOD-UHFFFAOYSA-N 291.272 4.746 0 40 CJAB CC[C@@H](C(=O)c1cccc(OC(C)C)c1)c1ccccc1 229267437 SAMIJSDAWHDQGM-GOSISDBHSA-N 282.383 4.850 0 40 CJAB Cc1cc(SCc2ccccc2)nc2ccccc12 356621 QQDQFUURSZIVIV-UHFFFAOYSA-N 265.381 4.836 0 40 CJAB CCC[C@@H]1CCCN2CCCc3c([nH]c4ccccc34)[C@@]12C 1280279 HFTKZFPMMURMOX-FOIQADDNSA-N 296.458 4.841 0 40 CJAB biogenic CC(C)OP(=O)(Oc1ccccc1)Oc1ccccc1 2001034 YDICVVYPXSZSFA-UHFFFAOYSA-N 292.271 4.678 0 40 CJAB in-vitro CC1=CC2=CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 4933906 LLIQXGDINDAREL-RABCQHRBSA-N 286.459 4.866 0 40 CJAB Cc1ccc(-c2cc(-c3ccc(C)cc3C)[nH]n2)c(C)c1 12396854 ONVZVRXSYJFYLM-UHFFFAOYSA-N 276.383 4.977 0 40 CJAB Clc1ccccc1/C=C/c1nc2ccccc2o1 16931262 JTVKXOCEFWUWPO-MDZDMXLPSA-N 255.704 4.652 0 40 CJAB c1ccc(C2=N[C@@H](c3ccccc3)N[C@H]2c2ccccc2)cc1 31719876 CLVKYASKPZRLBC-FPOVZHCZSA-N 298.389 4.519 0 40 CJAB COc1ccc(SCc2ccc(Cl)cc2)cc1 58932492 CYFGUSYXAYKGHK-UHFFFAOYSA-N 264.777 4.641 0 40 CJAB CC(=O)O[C@@H](C)c1cc(C(C)(C)C)cc2c1CCC2(C)C 552465 LGKHGKSBZLRHIF-LBPRGKRZSA-N 288.431 4.832 0 40 CJAB Clc1ccc(CSc2nc3ccccc3s2)cn1 1384603 CKTQNTMSKGNPSO-UHFFFAOYSA-N 292.816 4.637 0 40 CJAB CC1(C)[C@@H]2CC[C@@]1(C)C(=O)[C@@H]2CCCc1ccccc1 3846246 KJDNYUQYHZRWTM-MDZRGWNJSA-N 270.416 4.651 0 40 CJAB C[C@H](CCc1ccccc1)NCc1cccc2ccccc12 4695056 UABBWJCLLKRGSR-QGZVFWFLSA-N 289.422 4.951 0 40 CJAB CCCCSCCCCCCCCCCC(N)=O 5298523 FVINZSQDVNFLAD-UHFFFAOYSA-N 273.486 4.516 0 40 CJAB Cc1cc(C)c(NC(=S)Nc2ccccc2)c(Cl)c1 5336712 RRHOFRZILIVHCY-UHFFFAOYSA-N 290.819 4.766 0 40 CJAB Cc1cc(F)ccc1NC(=S)Nc1ccc(Cl)cc1 13937291 RKBNQXAIBXRVBO-UHFFFAOYSA-N 294.782 4.596 0 40 CJAB Cc1ccc(NC(=S)N[C@@H](C)c2ccccc2C)cc1C 16240995 MFUCXWHMDGMZFM-HNNXBMFYSA-N 298.455 4.659 0 40 CJAB CCOc1ccc(C(=O)Nc2c(C)cccc2CC)cc1C 22250627 LCYWBNHIOWOKJD-UHFFFAOYSA-N 297.398 4.517 0 40 CJAB CC(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12 38273997 KBORVWKBLYAGCV-UHFFFAOYSA-N 283.758 4.546 0 40 CJAB CC[C@@H](C)c1cc(Cl)ccc1OCC[C@H]1CCCCN1 42771113 ZVZXJNHMODAXGT-UKRRQHHQSA-N 295.854 4.765 0 40 CJAB Cc1c(Cl)cccc1NCc1ccc(O)c(Cl)c1 43476697 CYZKAPAUTWJJOU-UHFFFAOYSA-N 282.170 4.620 0 40 CJAB Cc1ccc(C)c(NC(=S)N[C@@H](C)c2ccccc2C)c1 47808854 ZEVMEXRYDKNBGZ-HNNXBMFYSA-N 298.455 4.659 0 40 CJAB Fc1ccccc1Nc1nc(-c2cccs2)cs1 53213 KWUDFBOZCCCWTK-UHFFFAOYSA-N 276.361 4.754 0 40 CJAB CCOc1ccc([C@]2(C)CC(C)(C)Nc3ccccc32)cc1 995941 ZDEDODYRKZMYLX-FQEVSTJZSA-N 295.426 4.986 0 40 CJAB CCCCCc1ccc(-c2nc(-c3ccncc3)no2)cc1 2479384 WHBVHILIGSIJSK-UHFFFAOYSA-N 293.370 4.531 0 40 CJAB CC(C)c1ccc(NC(=O)/C=C/c2cccs2)cc1 2708258 GXBILEVSRDRXLX-MDZDMXLPSA-N 271.385 4.523 0 40 CJAB C[C@]1(Cl)C(=O)C[C@@H](c2ccccc2)[C@H]1c1ccccc1 4360989 QRBQQPHYLRNNPH-JQHSSLGASA-N 284.786 4.524 0 40 CJAB Cc1ccc(NC(=O)Cc2coc3cc(C)c(C)cc23)cc1 5559779 VYJLKHGMMJGHAC-UHFFFAOYSA-N 293.366 4.539 0 40 CJAB O=C(CSC1CCCCC1)C12CC3CC(CC(C3)C1)C2 6261887 NQIYWJFWCQPAPW-UHFFFAOYSA-N 292.488 4.838 0 40 CJAB Cc1ccc(Oc2ccc(N)c(C(F)(F)F)c2)cc1C 14630386 GJEVJAXXXHPGNG-UHFFFAOYSA-N 281.277 4.697 0 40 CJAB CC(C)CN1CCC[C@@H]1c1cccnc1Nc1ccccc1 72214141 MGYGJWOLFJQBQE-GOSISDBHSA-N 295.430 4.618 0 40 CJAB CC[C@H](C)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 196727712 ZOQOURJGEWOSAG-ZETCQYMHSA-N 298.226 4.953 0 40 CJAB CC(C)Oc1ccccc1C(=O)Nc1ccc(C(C)C)cc1 219730736 GIECGQRHMWLXKX-UHFFFAOYSA-N 297.398 4.850 0 40 CJAB O=C(OCc1ccc(Cl)cc1Cl)C1CCCCC1 3255228 KLEUYEPDQJEBAM-UHFFFAOYSA-N 287.186 4.617 0 40 CJAB NSC(c1ccccc1)(c1ccccc1)c1ccccc1 4529236 PIDYQAYNSQSDQY-UHFFFAOYSA-N 291.419 4.585 0 40 CJAB Cc1ccc([C@@]2(O)C[C@@H]3CC[C@@]2(c2ccc(C)cc2)C3)cc1 4946002 OISZKWOTIPRKQD-QMMLZNLJSA-N 292.422 4.633 0 40 CJAB CCc1ccc(C(=O)Nc2c(C)cc(C)cc2Cl)cc1 7803542 YRXKJOGBYMTFOC-UHFFFAOYSA-N 287.790 4.772 0 40 CJAB C[C@H]1CCCC[C@H]1NC(=O)Nc1cccc2ccccc12 11004498 HOUHYAGYHDDDII-XJKSGUPXSA-N 282.387 4.540 0 40 CJAB Fc1ccc(-c2csc(-c3ccnc(Cl)c3)n2)cc1 30447250 NDLKITAEOPONRQ-UHFFFAOYSA-N 290.750 4.665 0 40 CJAB Clc1ccc(OCc2ccccc2Br)cc1 34442967 YFTSYQFTFINZDN-UHFFFAOYSA-N 297.579 4.682 0 40 CJAB CCc1ccc2oc(-c3ccc(C)cc3C)nc2c1 73639695 AMPVUYAHCFBKCJ-UHFFFAOYSA-N 251.329 4.674 0 40 CJAB Cc1ccc(Nc2nc(-c3ccc(O)cc3)cs2)cc1 103229225 VDKUWFUOAXORHI-UHFFFAOYSA-N 282.368 4.568 0 40 CJAB Cc1ccc2nc(Cc3ccc(C(F)(F)F)cc3)oc2c1 199803462 RLSDMSPATYKLMB-UHFFFAOYSA-N 291.272 4.746 0 40 CJAB Cc1cc(Cl)ccc1NC(=O)c1cc2cccc(C)c2o1 226043957 DKVUOKRATXSPBK-UHFFFAOYSA-N 299.757 4.955 0 40 CJAB CC(C)c1c(-c2ccccc2)[nH]c2c(Cl)cccc2c1=O 685938521 MQMGUKZBLUOWDK-UHFFFAOYSA-N 297.785 4.972 0 40 CJAB CCOc1ccc(C(=O)Oc2cc(C)ccc2C(C)C)cc1 362152 BXKYYNSKUMVMCO-UHFFFAOYSA-N 298.382 4.736 0 40 CJAB Clc1cccc(CSc2ncnc3ccccc23)c1 3288653 UTFWWHPMSIAUMZ-UHFFFAOYSA-N 286.787 4.576 0 40 CJAB C1=C(CCNc2ncnc3c2oc2ccccc23)CCCC1 5254987 KCVPETMMAWZTDZ-UHFFFAOYSA-N 293.370 4.678 0 40 CJAB Cc1c(Cl)cccc1-c1ccc(CNC2CCCC2)o1 7538850 OAXAUYGQTMMOAN-UHFFFAOYSA-N 289.806 4.941 0 40 CJAB CC(C)c1ccc(Oc2ccc(N)cc2Cl)cc1 14630083 HMPSHJMPNORPRO-UHFFFAOYSA-N 261.752 4.838 0 40 CJAB Brc1ccc(COCC2CCCCC2)cc1 71109472 TWZVUMGBZXVAFC-UHFFFAOYSA-N 283.209 4.546 0 40 CJAB Clc1ccccc1CN1CCC(c2cccs2)CC1 85473464 HDEDETQBWJAJEZ-UHFFFAOYSA-N 291.847 4.781 0 40 CJAB COc1ccc2c(c1)[nH]c1c3c(c(C)cc12)OC(C)(C)C=C3 196569379 GDQWCFKJPYSDDG-UHFFFAOYSA-N 293.366 4.822 0 40 CJAB biogenic,in-vitro C[C@]12CCC(=O)C[C@H]1CC[C@H]1[C@H]2CC[C@@]2(C)CCC[C@H]12 253596743 VMNRNUNYBVFVQI-RZDZEHBZSA-N 274.448 4.988 0 40 CJAB in-vitro CCCC[C@H](CC)C(=O)c1ccc(Cl)c(F)c1 575357947 MRCMQTVIZPQHTK-JTQLQIEISA-N 256.748 4.878 0 40 CJAB Cc1c2occ(C(C)(C)C)c2cc2c3c(c(=O)oc12)CCC3 489671 AUFWTEMCCGTIPG-UHFFFAOYSA-N 296.366 4.634 0 40 CJAB biogenic COc1ccc(CNc2ccc(Cl)c(Cl)c2)cc1 576237 XUPXACCHROYOAJ-UHFFFAOYSA-N 282.170 4.614 0 40 CJAB Cc1ccc2c(c1)-c1[nH]c3ccccc3c1CS2 1754841 KBBRXYZFBFKZID-UHFFFAOYSA-N 251.354 4.749 0 40 CJAB CCCNc1nc(-c2ccc(Cl)cc2Cl)cs1 3331466 IFWTVDLKDVFWIG-UHFFFAOYSA-N 287.215 4.939 0 40 CJAB C[C@@H]1CC(C2=CC=CCS2)=Nc2ccccc2S1 5723095 PPVLIFKCWMAMBV-LLVKDONJSA-N 273.426 4.830 0 40 CJAB CC[C@@H]1CCCCN1C(=O)C1CCC(C(C)(C)C)CC1 6603554 HICFQBBAJJKLPS-UYSNPLJNSA-N 279.468 4.630 0 40 CJAB Cc1ccc(C)c(OCc2nc3ccccc3n2C(C)C)c1 6753159 UANJTWCCZBBMSI-UHFFFAOYSA-N 294.398 4.813 0 40 CJAB CC[C@H](C)[C@@H](C(=O)Nc1ccccc1F)c1ccccc1 12789798 NDEQOQFWZNEWLJ-SUMWQHHRSA-N 285.362 4.594 0 40 CJAB CCN(c1ccc(Br)cc1)c1cccc(C)c1 95915786 ULEYPNJGVJXXAS-UHFFFAOYSA-N 290.204 4.916 0 40 CJAB CCN(CC)c1ccc(N2Cc3cc(C)c(C)cc3C2)cc1 107999361 OVHJACOYXCXNAH-UHFFFAOYSA-N 294.442 4.670 0 40 CJAB CC(C)C[C@@H](NC(=O)/C=C/c1ccccc1)c1ccccc1 216141579 CUVRMVKEDYKYPC-JKIKYLSZSA-N 293.410 4.603 0 40 CJAB Cc1cc(N)cc2nc(/C=C/c3ccc(Cl)cc3)oc12 226249908 OSBFNAVMNYLEQZ-QPJJXVBHSA-N 284.746 4.542 0 40 CJAB CC(C)=CC(=O)c1ccc(OCc2ccccc2)cc1C 382688575 HBZOXUAJJVTYRU-UHFFFAOYSA-N 280.367 4.723 0 40 CJAB CCOc1ccc(CNc2cccc(C)c2C)cc1Cl 409128048 DKJYCFIKFWTKOL-UHFFFAOYSA-N 289.806 4.968 0 40 CJAB O=C(c1ccc(C(F)(F)F)cc1C(F)(F)F)C1CCC1 575360717 HJZWKEDDXQTORT-UHFFFAOYSA-N 296.210 4.707 0 40 CJAB Cc1ncc(SCc2ccc(C(C)(C)C)cc2)c(C)n1 166493 UXQOKHQUAQWJCS-UHFFFAOYSA-N 286.444 4.683 0 40 CJAB CC[C@H](C)c1ccc(O[P@@]2(=O)CC[C@H](C)C2)cc1 4777477 HPQKIFPCYIWGDR-LXIYXOSZSA-N 266.321 4.897 0 40 CJAB Fc1ccc(/C=C/c2nc3ccccc3s2)cc1 5130040 BPBVHFDSCWSVEP-JXMROGBWSA-N 255.317 4.606 0 40 CJAB COC(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)s1 5526448 ICRZJPKMBBGFAU-UHFFFAOYSA-N 287.167 4.509 0 40 CJAB Cc1ccc([C@H](Cc2ccccc2)N2CCCCC2)cc1 6522722 LYWVWIIULJMJOZ-FQEVSTJZSA-N 279.427 4.765 0 40 CJAB c1ccc(CNCc2ccc(Oc3ccccc3)cc2)cc1 60806320 JMEVSDHIPUYIAL-UHFFFAOYSA-N 289.378 4.769 0 40 CJAB Fc1c(Cl)ccc2ccc(-c3ccccc3)nc12 82048819 GNCMXJVMCJTOTE-UHFFFAOYSA-N 257.695 4.694 0 40 CJAB CC(C)(C)c1ccc(C(=O)c2c[nH]c3ccc(F)cc23)cc1 199720549 CIVBELKGEMOOAL-UHFFFAOYSA-N 295.357 4.836 0 40 CJAB CCCCn1c(C)c(C(C)=O)c2cc(OC(C)C)ccc21 223772475 UAUBPEWWGWVEHG-UHFFFAOYSA-N 287.403 4.740 0 40 CJAB Cc1ccc(CSc2cccc3cccnc23)cc1 342013 GLMFVNVIUHCBLD-UHFFFAOYSA-N 265.381 4.836 0 40 CJAB OC1(c2ccccc2)[C@H]2CCCC[C@@H]2[C@H]2CCCC[C@H]21 1556205 ZTHGZVWUHYUWFN-ZWRCUJBNSA-N 270.416 4.501 0 40 CJAB Cc1ccc(C)c(NC(=O)Cc2coc3cc(C)ccc23)c1 3524886 MYFARHZOZLXJNH-UHFFFAOYSA-N 293.366 4.539 0 40 CJAB CC(C)(C)c1ccc(C(c2ccc[nH]2)c2ccc[nH]2)cc1 5019550 SLPZWMKFAWAFSE-UHFFFAOYSA-N 278.399 4.821 0 40 CJAB CCOc1cccc(CNc2ccc(C)c(Cl)c2)c1 32122080 JSKRRDCKWGCKMG-UHFFFAOYSA-N 275.779 4.659 0 40 CJAB CC(C)(C)CC(=O)c1ccc(-c2ccccc2)cc1 36940697 PZFNMEDKLJEMAO-UHFFFAOYSA-N 252.357 4.973 0 40 CJAB Cc1cc(C)cc(Nc2cc(C)c3ccccc3n2)c1 40400809 MNJZHJBBNFOMLC-UHFFFAOYSA-N 262.356 4.904 0 40 CJAB C(=C/c1ccccc1)\COc1cccc2ccccc12 70270012 RWOXMTBYRROZDF-JXMROGBWSA-N 260.336 4.932 0 40 CJAB CC1CCN(c2nc(-c3c[nH]c4ccccc34)cs2)CC1 71971832 CGYYQUXGTOUSKV-UHFFFAOYSA-N 297.427 4.528 0 40 CJAB Fc1cc(F)cc(Nc2nc3ccc(Cl)cc3s2)c1 89065173 SDIQNJFUQNQEHQ-UHFFFAOYSA-N 296.729 4.972 0 40 CJAB Cc1ccc2ccccc2c1[C@H](O)c1cccc(Cl)c1 160977491 LZGDYXXPZKCELV-GOSISDBHSA-N 282.770 4.883 0 40 CJAB O=C(O)c1sc2c(F)c(Cl)cc(Cl)c2c1Cl 228940005 KUMAJKOVLUKUSI-UHFFFAOYSA-N 299.537 4.699 0 40 CJAB Clc1cccc(CSc2nc3ccccc3[nH]2)c1 95899 PRLPTTOTMHNCPP-UHFFFAOYSA-N 274.776 4.509 0 40 CJAB Cc1ccc(Nc2ncnc3cc(Cl)ccc23)c(C)c1 1387061 YEWBJZQJFAARGF-UHFFFAOYSA-N 283.762 4.644 0 40 CJAB CCCCOP(=O)(/C=C\c1ccccn1)OCCCC 5011805 JVWJNXLTZSBRJA-UVTDQMKNSA-N 297.335 4.879 0 40 CJAB CC[C@@H](C)c1ccc(NC(=S)NC2CCCCC2)cc1 7518361 OLRGBLBMLFVVHP-CYBMUJFWSA-N 290.476 4.819 0 40 CJAB Cc1ccc(NC(=O)N[C@@H](C)c2ccc(C)cc2C)c(C)c1 28221276 JLTCTBHJHPDULW-INIZCTEOSA-N 296.414 4.803 0 40 CJAB Clc1ccc(Cn2ccc3ccccc32)cc1Cl 41414200 KBUSISXPQUBWCI-UHFFFAOYSA-N 276.166 4.996 0 40 CJAB Cc1cc(C(=O)c2ccc(Cl)cc2)ccc1Cl 43210104 OPXQDEFYKDNKGM-UHFFFAOYSA-N 265.139 4.533 0 40 CJAB COc1ccc(-c2nc3ccc(C)cc3s2)cc1Cl 45923476 NEGAHQVLOZZYJS-UHFFFAOYSA-N 289.787 4.934 0 40 CJAB Clc1cc(NCc2ccccc2)ccc1Br 59720550 AVAYCMBTLFFEOS-UHFFFAOYSA-N 296.595 4.715 0 40 CJAB Fc1ccc(-c2cc(Cl)nc(Cc3ccccc3)n2)cc1 78401345 HXUWTJPIVMVUBT-UHFFFAOYSA-N 298.748 4.527 0 40 CJAB O=C(CCC1CCCCC1)Oc1ccc(Cl)cc1 98087207 BMQITNYWPCTTKJ-UHFFFAOYSA-N 266.768 4.606 0 40 CJAB CCCN1c2cc(Cl)c(C=O)cc2C(C)=CC1(C)C 113827601 CDZBXPYASBYHIF-UHFFFAOYSA-N 277.795 4.564 0 40 CJAB CCNc1cc(-c2cc3ccccc3oc2=O)ccc1Cl 216938685 CETZNBIEXZFTGT-UHFFFAOYSA-N 299.757 4.545 0 40 CJAB Clc1ccc2c(c1)Oc1ccc(Cl)cc1O2 2009947 NBFMTHWVRBOVPE-UHFFFAOYSA-N 253.084 4.891 0 40 CJAB O=C(/C=C/c1ccccc1)Nc1ccc2sccc2c1 3307255 AMYNPUNFRPFBFD-RMKNXTFCSA-N 279.364 4.553 0 40 CJAB C[C@]12CC[C@@H]3[C@@H](CC[C@H]4CCCC[C@@]43C)[C@H]1CC[C@@H]2O 3850090 QUKZBUCPOSYYFO-KNEKCZJMSA-N 276.464 4.780 0 40 CJAB CCCCC[C@@H](CCC)COC(=O)c1ccccc1 5551005 OKGUXCUCCABSEP-OAHLLOKOSA-N 262.393 4.840 0 40 CJAB CC(C)c1ccc2oc(-c3ccc(N)cc3Cl)nc2c1 5614122 ZVLPWXCVJYICQH-UHFFFAOYSA-N 286.762 4.854 0 40 CJAB O=C(O)/C(=C\c1cccs1)c1cccc2ccccc12 6244055 WBRZSOAKAYBNIC-WJDWOHSUSA-N 280.348 4.527 0 40 CJAB Nc1nc(-c2c[nH]c3ccccc23)c(-c2ccccc2)s1 8323783 KYLCOXCBBXKRLO-UHFFFAOYSA-N 291.379 4.541 0 40 CJAB CCc1cccc(CC)c1NC(=O)N[C@H](C)c1ccccc1 40099006 LSQWXKRAGBNFPC-CQSZACIVSA-N 296.414 4.694 0 40 CJAB Cc1ccc(OCc2ccccc2Br)c(C)c1 70238291 WHAGKRCPNMUHQH-UHFFFAOYSA-N 291.188 4.645 0 40 CJAB Cc1nc(N2CCc3ccccc32)ccc1SC(C)(C)C 72224999 FPTSQDVDOASCNI-UHFFFAOYSA-N 298.455 4.975 0 40 CJAB CCCCOc1ccc2c(c1)c(C=O)c(C)n2CCCC 217773458 HTTPLAXXZIHQII-UHFFFAOYSA-N 287.403 4.741 0 40 CJAB Cc1ccc(N2COc3ccc4ccccc4c3C2)cc1 123325 POMJJVLRTLUHHY-UHFFFAOYSA-N 275.351 4.505 0 40 CJAB Clc1cnc(C(Cl)(Cl)Cl)c(Cl)c1Cl 1462857 YWSFDYUMEBEQNZ-UHFFFAOYSA-N 299.799 4.869 0 40 CJAB Cc1nc(NCc2ccccc2)sc1-c1ccccc1 3218376 RLXPTWHOXXNMQM-UHFFFAOYSA-N 280.396 4.731 0 40 CJAB COC(=O)c1sc(SC)cc1-c1ccc(Cl)cc1 4050409 MOTOCFAZPDOJOQ-UHFFFAOYSA-N 298.816 4.577 0 40 CJAB CC[C@H](C)OC(=O)CCCCC[C@@H]1C=CCCC1 4429479 WLHQEBQUYJNYRS-LSDHHAIUSA-N 252.398 4.635 0 40 CJAB Cc1cccc(C)c1NC(=O)C1(c2cccs2)CCCC1 12157837 YRZFPTVDBXQYAI-UHFFFAOYSA-N 299.439 4.815 0 40 CJAB Clc1ccccc1COc1ccccc1Br 20544610 HJYPZWCSZQJDLY-UHFFFAOYSA-N 297.579 4.682 0 40 CJAB C(=C1\CCC[C@@H]2C1=NN[C@H]2c1ccccc1)\c1ccccc1 38204439 JTEFFYZPNKMRDZ-VYFKROBPSA-N 288.394 4.571 0 40 CJAB CCOC(=O)c1cccc(C(=O)C[C@@H](C)CC(C)(C)C)c1 575362404 YTFZWHYWWGQIOK-CYBMUJFWSA-N 290.403 4.508 0 40 CJAB Cc1cccc(NC(=O)c2ccc(Cl)c(Cl)c2)c1 128768 TUCGVRKDQZTMQB-UHFFFAOYSA-N 280.154 4.554 0 40 CJAB C(=C/C=C/Nc1ccccc1)\C=C\Nc1ccccc1 3953784 JITFHZOOTZRSKR-OUJOUEISSA-N 262.356 4.794 0 40 CJAB C1=Cc2ccccc2C(c2ccccn2)c2ccccc21 5010892 HHBRNTYDWIGGPU-UHFFFAOYSA-N 269.347 4.746 0 40 CJAB CC(C)c1ccc2c(c1)CC[C@H]1[C@@](C)(CN)CCC[C@@]21C 5977367 JVVXZOOGOGPDRZ-ZCNNSNEGSA-N 285.475 4.779 0 40 CJAB CC1=C2CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@]43C)[C@@H]2CC1 6202498 VBXVNLLGCLHXDG-NCXUSEDFSA-N 270.416 4.829 0 40 CJAB biogenic CCC(C)(C)C1CCC(NCCc2ccccc2)CC1 6650889 ILMKMXIUJOUYJA-UHFFFAOYSA-N 273.464 4.814 0 40 CJAB Cc1ccc(NC(=O)N[C@H](C)c2ccc(Cl)s2)cc1 13744616 OOMXGKRDRQKKRI-SNVBAGLBSA-N 294.807 4.593 0 40 CJAB CCCCN(CC)c1ccc(Br)cc1Cl 95915811 JCBOMFFVZKONRY-UHFFFAOYSA-N 290.632 4.729 0 40 CJAB CC[C@H](Oc1ccccc1)C(=O)Nc1ccccc1C(C)C 35346 UUQHIHVHHLONNR-SFHVURJKSA-N 297.398 4.606 0 40 CJAB C[C@@H](Cc1ccccc1)Nc1nc(-c2ccccc2)cs1 3218146 GOFQBJITBRXITJ-AWEZNQCLSA-N 294.423 4.853 0 40 CJAB C[C@]12C=CCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 4683010 OXGLMFWEZHXHRN-KYQPOWKGSA-N 274.448 4.556 0 40 CJAB COc1ccc(C(=O)CCC2CCCC2)c(Cl)c1 36767323 ORXOVBDOZKNVFS-UHFFFAOYSA-N 266.768 4.502 0 40 CJAB CCCOC(=O)[C@@H](C)c1ccc(-c2ccccc2)c(F)c1 68605478 BVKFKVZYXRHOIX-ZDUSSCGKSA-N 286.346 4.549 0 40 CJAB FC(F)(F)c1cnc(/C=C/Nc2ccccc2)c(Cl)c1 100334403 IMQNFDHNWFSRQZ-VOTSOKGWSA-N 298.695 4.837 0 40 CJAB Cc1ccc2occ(CC(=O)Nc3cccc(Cl)c3)c2c1 6809731 YEURKDACNFHNIU-UHFFFAOYSA-N 299.757 4.576 0 40 CJAB Cc1cc(C)c(NC(=S)Nc2ccccc2F)c(C)c1 6961339 HJFLOHDHDNPBPT-UHFFFAOYSA-N 288.391 4.560 0 40 CJAB Oc1cc(-c2ccc(Cl)cc2)cn2c1nc1ccccc12 13230343 IRNLXYHYBPEFNR-UHFFFAOYSA-N 294.741 4.514 0 40 CJAB Cc1ccc(N)c(Oc2ccc(C(C)(C)C)cc2)c1 14629781 SLLHAPGWINJLQB-UHFFFAOYSA-N 255.361 4.667 0 40 CJAB Cc1cccc(C(=O)c2cc(Cl)ccc2Cl)c1C 37378069 OXRMSEVQMVEAPR-UHFFFAOYSA-N 279.166 4.841 0 40 CJAB O[C@@H](c1ccc(-c2ccccc2)cc1)c1cccc(F)c1 40245086 YNMMBPYXAAQFLA-IBGZPJMESA-N 278.326 4.574 0 40 CJAB Clc1ccc(Br)cc1NCc1ccccc1 71106825 OUNRCVKBBZELAA-UHFFFAOYSA-N 296.595 4.715 0 40 CJAB C[C@@H]1Cc2ccccc2N1c1ccc(Br)cc1 95915780 YOXKBJRKALBPKP-LLVKDONJSA-N 288.188 4.532 0 40 CJAB CC(C)c1ccc(Nc2nc3ccccc3o2)cc1 199811769 CKAMKWPPZHSIOA-UHFFFAOYSA-N 252.317 4.695 0 40 CJAB Cc1c(C(=O)C(C)(C)C)cccc1-c1ccccc1 575242869 LMLCEZQJTKVSDD-UHFFFAOYSA-N 252.357 4.891 0 40 CJAB Cc1cc(C)cc(NC(=O)c2csc3c2CC[C@@H](C)C3)c1 534964 XPEVXZRFJXHLDP-LLVKDONJSA-N 299.439 4.742 0 40 CJAB Fc1ccc(C(F)(F)C(F)(F)c2ccc(F)cc2)cc1 2382362 OCIWSXHEGSCIOO-UHFFFAOYSA-N 290.206 4.849 0 40 CJAB Fc1ccc2c(Cl)nc(-c3ccc(Cl)cc3)nc2c1 2527435 OAYVABJBTQJKCV-UHFFFAOYSA-N 293.128 4.743 0 40 CJAB CCc1cccc(C)c1NC(=O)c1c(F)cccc1Cl 3548611 LOERODHYODBFAZ-UHFFFAOYSA-N 291.753 4.602 0 40 CJAB COc1ccc2[nH]c(C)c(C/C=C(/C)Cl)c(=S)c2c1 5687697 HWSIUZSXMYKCOJ-WTKPLQERSA-N 293.819 4.900 0 40 CJAB CC(C)(C)c1ccc(OC(=S)Nc2ccccc2)cc1 5714849 ITICEEOOQXSXOI-UHFFFAOYSA-N 285.412 4.760 0 40 CJAB CC[C@@H](C)[C@@H](C(=O)Nc1ccccc1F)c1ccccc1 12789794 NDEQOQFWZNEWLJ-CXAGYDPISA-N 285.362 4.594 0 40 CJAB Cc1ccc(-c2nc3ccccc3s2)cc1Cl 20154442 OWOAJXVNIXKCQV-UHFFFAOYSA-N 259.761 4.925 0 40 CJAB Cc1cc(-c2ccc(-c3ccccc3)cc2)[nH]c(=S)n1 22126580 DBYMKUBYZCKAOL-UHFFFAOYSA-N 278.380 4.782 0 40 CJAB CC(C)c1ccc(Sc2ccccc2C(=O)O)cc1 34291296 BRQKZKIYPNEMQZ-UHFFFAOYSA-N 272.369 4.659 0 40 CJAB O=C(c1ccc(Cl)c(Cl)c1)c1ccc(F)cc1F 37354681 PMJSZVUIRRSKIT-UHFFFAOYSA-N 287.092 4.503 0 40 CJAB Cc1ccc2nc(-c3ccc(N)cc3Cl)sc2c1 39964932 PKLPBKFLYSZHCQ-UHFFFAOYSA-N 274.776 4.507 0 40 CJAB CC[C@H](NC(=S)Nc1ccccc1)c1ccc(C)c(C)c1 39968976 DKMYDYAHNQYWKZ-KRWDZBQOSA-N 298.455 4.741 0 40 CJAB Fc1ccccc1-c1cc(C(F)(F)F)cnc1Cl 47203928 UIELSJWENNPHSB-UHFFFAOYSA-N 275.632 4.560 0 40 CJAB Fc1ccc(CSc2ccc(Cl)cc2)cc1F 95733471 YCJIBTOKMJKYBU-UHFFFAOYSA-N 270.731 4.911 0 40 CJAB Fc1ccc(Nc2nc3c(s2)CCc2ccccc2-3)cc1 408895110 MAKHBQUQFCGBLY-UHFFFAOYSA-N 296.370 4.791 0 40 CJAB Clc1ccc(-c2nc(-c3ccccc3)no2)cc1Cl 88031 DLMYAGCVYXQROO-UHFFFAOYSA-N 291.137 4.710 0 40 CJAB O=C(O)[C@@H](CCc1cccc2ccccc12)c1ccccc1 1599955 PEWFWPHMEPDLMY-IBGZPJMESA-N 290.362 4.641 0 40 CJAB C[C@@H](CCCCCCCCC(=O)O)c1ccccc1 1668667 BOJGHMZSMNYSRJ-HNNXBMFYSA-N 262.393 4.996 0 40 CJAB Cc1cc(C)c2nc(NCc3ccccc3)sc2c1 3259335 ZLWZQKHVKYVBNX-UHFFFAOYSA-N 268.385 4.525 0 40 CJAB Cc1ccc2c(c1)C(=O)c1cc(C)cc3cccc-2c13 5417861 NVPJXORQAPUUKP-UHFFFAOYSA-N 258.320 4.668 0 40 CJAB Cc1ccc(C(=O)Nc2cccc3ccccc23)cc1F 14170994 NOAJTZKNVJMPKQ-UHFFFAOYSA-N 279.314 4.540 0 40 CJAB CCCCCC(=O)Nc1ccc(N2CCCC[C@H]2C)cc1 14268908 ZGNAAUCHMZHREP-OAHLLOKOSA-N 288.435 4.584 0 40 CJAB CCCCC[C@H](O)CCCCCCCCCCC(=O)O 33822296 UGNYDWLENCPIBP-INIZCTEOSA-N 286.456 4.913 0 40 CJAB CCc1ccc(-c2nc3ccc(F)cc3s2)cc1 45919987 KQHIFHDCZWCANN-UHFFFAOYSA-N 257.333 4.665 0 40 CJAB Fc1cc(Cl)ccc1CSc1ccccc1 95733171 KVTYBEFSGQWRKL-UHFFFAOYSA-N 252.741 4.771 0 40 CJAB Cc1ccc(CCC(=O)Nc2ccc(C(C)C)cc2)cc1C 96621729 AMSBMSROGNUSGF-UHFFFAOYSA-N 295.426 4.998 0 40 CJAB Cc1ccc(-c2nc3cc(Cl)cc(Cl)c3[nH]2)cc1 216913115 AKLSAQZWKLYCRY-UHFFFAOYSA-N 277.154 4.845 0 40 CJAB CCN1c2ccccc2C(C)=C[C@@H]1C(Cl)(Cl)Cl 481503 NVBYZEBSJOXEGH-GFCCVEGCSA-N 290.621 4.669 0 40 CJAB O=C(Cc1cccc2ccccc12)Nc1cccc(Cl)c1 486639 DLHVJBRRHVCMRA-UHFFFAOYSA-N 295.769 4.674 0 40 CJAB Cc1ccc(C)c(C(=O)Nc2ccccc2C(F)(F)F)c1 514607 IRMHOMYECUAZTN-UHFFFAOYSA-N 293.288 4.575 0 40 CJAB CC1(C)CCC/C(=C/c2ccccc2)[C@]1(O)c1ccccn1 1562824 FFYWMZHTPHREMV-DNCJFXNASA-N 293.410 4.563 0 40 CJAB O=C(NC1CCCCCCC1)C1(c2ccccc2)CCCC1 2512691 UZMFKEMNFPRFQL-UHFFFAOYSA-N 299.458 4.728 0 40 CJAB Cc1ccc(C)c(C(=O)CCc2cc(F)c(F)c(F)c2)c1 2517857 XQGKQTOAMSOAFF-UHFFFAOYSA-N 292.300 4.536 0 40 CJAB CCCC[C@@H](CC)CNc1nc(=S)[nH]c2ccccc12 2948984 SBWKYOSHHIHAQB-GFCCVEGCSA-N 289.448 4.921 0 40 CJAB Cc1[nH]c2ccccc2c1C(=O)CSc1ccc(F)cc1 3353889 UIIONSKKTGGKNF-UHFFFAOYSA-N 299.370 4.590 0 40 CJAB CC(C)COc1cccc(CN[C@@H](C)c2ccccc2)c1 19737868 DSOPMSXNCUKBAA-INIZCTEOSA-N 283.415 4.572 0 40 CJAB CCCCc1cc(-c2ccccc2)nn1-c1ccccc1 26896858 PTTQANMABWPTHZ-UHFFFAOYSA-N 276.383 4.882 0 40 CJAB Cc1ccc2oc(/C=C/C(=O)Nc3ccc(F)cc3)cc2c1 67339655 JRPRNRULPKXZLX-VQHVLOKHSA-N 295.313 4.532 0 40 CJAB Cc1ccc(Cl)cc1NC(=O)c1ccc2c(c1)CCCC2 225626020 PYSSQIFJDIDSJI-UHFFFAOYSA-N 299.801 4.780 0 40 CJAB CCCC(CCC)C(=O)c1ccc(OC(F)F)cc1 575360295 ASBFLILZSHRMAF-UHFFFAOYSA-N 270.319 4.687 0 40 CJAB CN(C)Cc1ccc(Sc2cccc(Cl)c2)cc1 346647 DQOHSEZYXSACCG-UHFFFAOYSA-N 277.820 4.553 0 40 CJAB CCCCC[C@H](CCC)COC(=O)Cc1ccccc1 1652185 NATGEAFXRARVKT-KRWDZBQOSA-N 276.420 4.769 0 40 CJAB Cc1ccccc1C(=O)Nc1ccc2c(c1)Cc1ccccc1-2 4103659 JMJQXLKMFBCERD-UHFFFAOYSA-N 299.373 4.819 0 40 CJAB C[C@@H](CC(=O)Nc1ccc(Cl)cc1F)c1ccccc1 5688042 KFVGOSVYSGPXJE-NSHDSACASA-N 291.753 4.611 0 40 CJAB CCCCCCOc1ccc(NCc2ccco2)cc1 19738139 AXLVBMJNAWAXEH-UHFFFAOYSA-N 273.376 4.851 0 40 CJAB CC(C)C[C@H](NC(=S)Nc1ccccc1)c1ccccc1 20481425 HNLXDPQIFAJMEE-KRWDZBQOSA-N 298.455 4.760 0 40 CJAB Cn1c(=S)nc(-c2ccccc2)c2cc(Cl)ccc21 39417623 UMPCKQASXDGLLA-UHFFFAOYSA-N 286.787 4.623 0 40 CJAB Cc1ccc(-c2cn3nc(C4CCCCC4)sc3n2)cc1 40963770 IATVQUMXGUZFHQ-UHFFFAOYSA-N 297.427 4.814 0 40 CJAB Cc1oc(-c2cc(Cl)ccc2Cl)c(C)c1C(=O)O 96306135 RMKXLYCEJQWCEQ-UHFFFAOYSA-N 285.126 4.568 0 40 CJAB C[C@@]12CC[C@@H]3[C@H](CC=C4CCCC[C@@]43C)[C@H]1C[C@H](F)C2=O 306147212 VHZXNQKVFDBFIK-ATDUKWRYSA-N 290.422 4.856 0 40 CJAB Cc1ccc2nc3c(c(Nc4ccccc4)c2c1)CCC3 547228 XFFWMGGFUDFFHD-UHFFFAOYSA-N 274.367 4.776 0 40 CJAB c1ccc([C@H]2O[C@H](c3ccccc3)c3ccccc32)cc1 1722327 QWOOLPKXUCBAIW-WOJBJXKFSA-N 272.347 4.896 0 40 CJAB CN(C(=O)c1ccc(-c2cccs2)cc1)c1ccccc1 8375173 RCYQXWAMDXOVPS-UHFFFAOYSA-N 293.391 4.692 0 40 CJAB Cc1cc(N)cc2nc(-c3cccc4ccccc34)oc12 70461472 QBBGVUUXYHSHQU-UHFFFAOYSA-N 274.323 4.539 0 40 CJAB CCC(=O)c1ccc(OCc2ccccc2)c(Cl)c1 83159483 HAHFKNRUPALZAU-UHFFFAOYSA-N 274.747 4.512 0 40 CJAB Cc1ccc(CNc2cc(Cl)cc(Cl)c2)cc1 575215 BROVGMHMGHOODX-UHFFFAOYSA-N 266.171 4.914 0 40 CJAB Cc1ccc(C)c([C@H](C)NC(=O)CCCc2ccccc2)c1 2768965 WGXRIZXKFTUSPE-KRWDZBQOSA-N 295.426 4.504 0 40 CJAB CCCCOc1ccc([C@@H]2CC[C@H](C(C)=O)[C@@H](C)C2)cc1 3153070 MZUGNHBVTRMXGW-YJLNNSPDSA-N 288.431 4.974 0 40 CJAB Fc1ccc(-c2csc(-c3ccccc3)n2)cc1F 3326586 SXMDVNSJVYXSFW-UHFFFAOYSA-N 273.307 4.755 0 40 CJAB Cc1csc(SCC(=O)c2ccc3ccccc3c2)n1 3443606 BFVDMYVTBUDZBJ-UHFFFAOYSA-N 299.420 4.580 0 40 CJAB CC[C@H](C)OC(=O)CCCCC[C@H]1C=CCCC1 4429477 WLHQEBQUYJNYRS-GJZGRUSLSA-N 252.398 4.635 0 40 CJAB Cc1ccc(CCC(=O)Nc2ccccc2C(C)C)cc1 10337994 KRPHWSVSAAITTH-UHFFFAOYSA-N 281.399 4.690 0 40 CJAB CC[C@@H]1CCCCN1C(=O)Nc1ccccc1C(C)C 40097338 ZAGTUQKDGICCRE-CQSZACIVSA-N 274.408 4.606 0 40 CJAB CC[C@H](NC(=O)/C=C/c1ccc(C)cc1)c1ccc(C)cc1 44884337 DRIIBEXYJHFGIK-VUVZNRFTSA-N 293.410 4.584 0 40 CJAB CCCCCC[C@@H](NC)c1ccc(C(F)(F)F)cc1 95533198 GCICZNLKWWNPNR-CQSZACIVSA-N 273.342 4.936 0 40 CJAB Cc1ccc(-c2ccc(Br)cc2)cc1F 95728094 VLFCPQGZVQBQII-UHFFFAOYSA-N 265.125 4.564 0 40 CJAB CCCC(CCC)C(=O)c1ccccc1OC(F)(F)F 165256547 IXYZNUOHOZWUGN-UHFFFAOYSA-N 288.309 4.984 0 40 CJAB FC(F)c1cc2ccc(Br)cc2nc1Cl 685936869 BEHCISYYWIFANN-UHFFFAOYSA-N 292.510 4.588 0 40 CJAB CC(=O)c1cc(-c2ccccc2)c(C(F)(F)F)s1 108721 GYZPFCWGCUIQFL-UHFFFAOYSA-N 270.275 4.637 0 40 CJAB CCC1(CC)O[C@H](c2ccc(C)o2)Nc2ccccc21 210887 LQAYRIPJLUKYGH-MRXNPFEDSA-N 271.360 4.744 0 40 CJAB OC1(C2CCCCC2)c2ccccc2Oc2ccccc21 1595056 PBWWWDZLIXKHAU-UHFFFAOYSA-N 280.367 4.609 0 40 CJAB CCCCN(Cc1ccccc1)Cc1ccccc1F 4615060 VRCWKJQOKDGBEQ-UHFFFAOYSA-N 271.379 4.628 0 40 CJAB Nc1cc(C(F)(F)F)ccc1OC1CCCCCCC1 8702532 TZDDXFWMSBAXEO-UHFFFAOYSA-N 287.325 4.779 0 40 CJAB Clc1ncccc1-c1nc(-c2ccccc2)cs1 89263607 YWFVKCKFVXETMQ-UHFFFAOYSA-N 272.760 4.526 0 40 CJAB Cc1ccc(Cl)cc1C(=O)c1cc(Cl)ccc1F 95916598 IUTSBCWFKOHCEI-UHFFFAOYSA-N 283.129 4.672 0 40 CJAB FC(F)(F)Sc1ccc(Cl)cc1C(F)(F)F 95918019 FUJXQFHBRXWJLX-UHFFFAOYSA-N 280.620 4.971 0 40 CJAB Clc1ccc(CC2CCC(N3CCCC3)CC2)cc1 257228522 FUEBXXTZMSLAIL-UHFFFAOYSA-N 277.839 4.537 0 40 CJAB CC(C)Oc1nc(-c2ccc(Cl)cc2)nc2ccccc12 499913 PFSMHAKCRAKQKN-UHFFFAOYSA-N 298.773 4.737 0 40 CJAB CN(C)C1(Cc2ccccc2)c2ccccc2-c2ccccc21 1664115 PNQWLDPODMAEPP-UHFFFAOYSA-N 299.417 4.715 0 40 CJAB Cc1ccccc1C1=C(CC(=O)O)c2ccccc2C[C@H]1C 5742914 KYYGXRDTRFSLBL-CQSZACIVSA-N 292.378 4.573 0 40 CJAB CC[C@@H](NC(=O)c1cc2ccccc2o1)c1ccc(C)cc1 7792411 VROJZJVNSIDZED-MRXNPFEDSA-N 293.366 4.622 0 40 CJAB C[C@@H]1C[C@H]1c1ccc(/C=C2\C(=O)Nc3cc(Cl)ccc32)o1 8117313 IPLOOOCGQKNXJE-SQXXCLTCSA-N 299.757 4.549 0 40 CJAB CCCCC1CCC(C(=O)Nc2ccc(F)cc2)CC1 11990483 ZUIWIDPUJYSFHL-UHFFFAOYSA-N 277.383 4.761 0 40 CJAB CC1=C(CC[C@@H](C)C(=O)O)[C@H](/C(C)=C\C(C)C)CC1 17300437 GYVDMMDRZWANDS-RYIXIWMISA-N 264.409 4.816 0 40 CJAB Cc1cc(C(=O)N[C@@H](C)c2ccc(Cl)cc2)sc1C 23499198 KVLFCTPPNVWSHM-JTQLQIEISA-N 293.819 4.509 0 40 CJAB Cc1cc(C)c2nc(NCc3ccccc3)cc(C)c2c1 41127839 RLZYWYINXFJQGO-UHFFFAOYSA-N 276.383 4.772 0 40 CJAB Cc1ccc(C(=O)NC(C)(C)CC(C)(C)C)c(Cl)c1 225004030 CHUSGCLOJJNCIZ-UHFFFAOYSA-N 281.827 4.593 0 40 CJAB CC(C)C[C@@H](N)C1(c2ccc3ccccc3c2)CCC1 1772714914 FJFPTPRIMYYLLH-GOSISDBHSA-N 267.416 4.635 0 40 CJAB O=C(CC1CCCC1)Nc1ccc(Cl)cc1Cl 8723321 FUHBWUZNOKHZAF-UHFFFAOYSA-N 272.175 4.512 0 40 CJAB CCCCc1ccc(C(=O)C(Cl)(Cl)Cl)cc1 32200012 IYDQUNGWLDBKOF-UHFFFAOYSA-N 279.594 4.582 0 40 CJAB Cc1ccc(NC(=O)Nc2ccc(F)cc2F)c(Cl)c1 51354104 AQKNKGPICGYRSD-UHFFFAOYSA-N 296.704 4.571 0 40 CJAB Cc1ccc(-c2csc(Nc3cccc(C)n3)n2)c(C)c1 67321696 HYMPGCRVYCXNAZ-UHFFFAOYSA-N 295.411 4.874 0 40 CJAB Cc1cc(C(=O)c2c(Cl)cccc2Cl)ccc1F 89064302 JFGBAGYEOJHZBA-UHFFFAOYSA-N 283.129 4.672 0 40 CJAB C/C(=C\C(=O)N[C@@H](c1ccccc1)C1CCCCC1)C1CC1 98042615 OFKBHCDWBIQABE-JWHUVLAVSA-N 297.442 4.781 0 40 CJAB Cc1ccc(NC(=S)NC2(C)CCCCC2)cc1Cl 225852927 XVMUMUHMVJMWER-UHFFFAOYSA-N 296.867 4.658 0 40 CJAB O=C(CCC1CCCC1)c1ccc(Cl)cc1F 229343528 SQGOMVYDBBGGNQ-UHFFFAOYSA-N 254.732 4.632 0 40 CJAB CSCCC(=O)c1cccc(-c2ccccc2)c1C 575358513 OJMYXVSKAGPTMH-UHFFFAOYSA-N 270.397 4.598 0 40 CJAB CCCCC[C@H](C)NC(=O)c1ccc(Cl)cc1Cl 2765509 SGMYKVBAUBAMQR-JTQLQIEISA-N 288.218 4.692 0 40 CJAB C[C@H](N[C@H](C)c1ccccn1)c1cccc2ccccc12 20136853 QUNIFKGONZEGCM-LSDHHAIUSA-N 276.383 4.647 0 40 CJAB Cc1cc(Cl)nc(-c2ccc(-c3ccccc3)cc2)n1 37504413 ISINAARUVIACRK-UHFFFAOYSA-N 280.758 4.772 0 40 CJAB CC(C)c1ccc([C@H](O)c2cccc(Cl)c2)cc1 40263787 ZCGIMQGDNBVKFE-INIZCTEOSA-N 260.764 4.545 0 40 CJAB C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](F)CC[C@@]43C)[C@@H]1CCC2=O 118933672 VEIJPKLFFNQFJO-USOAJAOKSA-N 290.422 4.856 0 40 CJAB C=Cc1ccc(CCN([Si](C)(C)C)[Si](C)(C)C)cc1 197612007 VUXLUEVJQUSPLA-UHFFFAOYSA-N 291.587 4.844 0 40 CJAB c1ccc(CNc2ccc3c4c(cccc24)CC3)cc1 575423611 PFUFSOYCZMBUNJ-UHFFFAOYSA-N 259.352 4.551 0 40 CJAB CC(C)C[C@H](N)C1(c2ccccc2C(F)(F)F)CCC1 1772714862 BDKRTOPQPZHTNU-AWEZNQCLSA-N 285.353 4.501 0 40 CJAB Cc1ccc(C(=O)Nc2ccc3ccccc3c2)c(C)c1 557902 ZKCIOSAISNBAJF-UHFFFAOYSA-N 275.351 4.709 0 40 CJAB Cc1cccc(CC[C@H](C)c2nc3ccccc3[nH]2)c1 1272571 HBQNWFAILRVGJN-AWEZNQCLSA-N 264.372 4.608 0 40 CJAB O=C(CCc1ccc(F)cc1)c1cc(Cl)cc(Cl)c1 2517410 VYEVBSDHCGMXDG-UHFFFAOYSA-N 297.156 4.948 0 40 CJAB CCCC[C@H](CC)C(=O)Nc1ccccc1C(C)C 5591133 UKXPWKIUCJSZLA-AWEZNQCLSA-N 261.409 4.965 0 40 CJAB Cc1ccc2oc(C(=O)Nc3ccc(C)c(C)c3)c(C)c2c1 6860142 KYHYCRVIAMWRSR-UHFFFAOYSA-N 293.366 4.919 0 40 CJAB CC(C)=CC(=O)N[C@H](c1ccccc1)c1ccc(Cl)cc1 12869787 PZOBQJWKGLTYOB-GOSISDBHSA-N 299.801 4.512 0 40 CJAB O=Cc1ccc(-c2ccc(Cl)c(Cl)c2)s1 20283758 IZXNRXDSEUCGBS-UHFFFAOYSA-N 257.141 4.534 0 40 CJAB Cc1ccc(NCc2cccc(Cl)c2Cl)cc1 20552845 YEEZMUBZQGTOLE-UHFFFAOYSA-N 266.171 4.914 0 40 CJAB CCCOc1ccccc1CNc1ccc(F)c(Cl)c1 32157182 KGDKYHABCYRWKH-UHFFFAOYSA-N 293.769 4.880 0 40 CJAB Cc1ccc(C)c(C(=O)c2c(Cl)cccc2Cl)c1 37353603 HBXDDMUIDGXEAC-UHFFFAOYSA-N 279.166 4.841 0 40 CJAB FC(F)(F)c1ccccc1CN(C1CCCC1)C1CC1 60562842 MNXQBFKCDRKNPI-UHFFFAOYSA-N 283.337 4.612 0 40 CJAB Cc1ccc(C)c(CS[C@@H](C)c2nccs2)c1 96010431 PUTKCDBWJAZHTQ-LBPRGKRZSA-N 263.431 4.754 0 40 CJAB CCc1ccc([C@H](O)c2ccc(-c3ccccc3)cc2)cc1 226291380 IABGDNAJTRHTNR-NRFANRHFSA-N 288.390 4.998 0 40 CJAB Cc1cc(C)cc(OC(=O)c2ccc(Cl)c(Cl)c2)c1 73181 IQKJRBQGHSIULU-UHFFFAOYSA-N 295.165 4.829 0 40 CJAB CCCCCC[C@@H](O)CCCCCCCCCCC(N)=O 4582286 ALDZNWBBPCZXGH-QGZVFWFLSA-N 299.499 4.704 0 40 CJAB CC[C@](C)(O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 5468315 FAHNQEKAMPNFLM-SFHVURJKSA-N 278.436 4.605 0 40 CJAB Cc1cc(F)ccc1NC(=S)Nc1cccc(Cl)c1 13937292 XJRGMTWRDKKFET-UHFFFAOYSA-N 294.782 4.596 0 40 CJAB Cc1ccc(N[C@@H](C)c2nnc(-c3ccc(C)cc3)o2)cc1 15462074 UNSNZNSVJGGUDO-AWEZNQCLSA-N 293.370 4.527 0 40 CJAB CC(C)Oc1ccc(CNc2ccccc2OC(C)C)cc1 19737484 IZNKDTBCTHRCKW-UHFFFAOYSA-N 299.414 4.873 0 40 CJAB CCOc1cccc(NCc2ccc(C(C)C)cc2)c1 19738394 NHMDRXZTUGWGAY-UHFFFAOYSA-N 269.388 4.821 0 40 CJAB Nc1ccc(Cl)cc1-c1cccc2ccccc12 98209900 UHBODQPCOGCPDS-UHFFFAOYSA-N 253.732 4.742 0 40 CJAB in-vitro Cc1ccc2ccccc2c1[C@H](O)c1ccccc1Cl 160995114 ZCMAABOHVSKYAP-GOSISDBHSA-N 282.770 4.883 0 40 CJAB COc1c(C)cc(C(=O)C[C@@H](C)CC(C)(C)C)cc1C 213584281 HMBYHMWCHIMYGI-GFCCVEGCSA-N 276.420 4.957 0 40 CJAB Cc1cc(C(=O)CCc2ccccc2)cc(C)c1Cl 575357492 GZQCHZKZULUXNS-UHFFFAOYSA-N 272.775 4.772 0 40 CJAB CCC(C)(C)C(=O)c1cccc(OC(F)(F)C(F)F)c1 575359985 BFQJWUTXKCZBAO-UHFFFAOYSA-N 292.272 4.542 0 40 CJAB CC[C@H](C)C(=O)c1ccc(C(F)(F)F)cc1C(F)(F)F 575361351 YKICGGKSUJIPIY-ZETCQYMHSA-N 298.226 4.953 0 40 CJAB CCCc1cc(C)cc2nc(-c3ccccc3)oc12 1692875 NPUGDPKGDLDTQR-UHFFFAOYSA-N 251.329 4.756 0 40 CJAB C[C@H](Nc1ncnc2sccc12)c1ccc(Cl)cc1 8063940 QWCKDGOZGMANQA-VIFPVBQESA-N 289.791 4.518 0 40 CJAB Cc1ccccc1NC(=S)Nc1cccc(Cl)c1C 13788623 LOWJNURALWTXFG-UHFFFAOYSA-N 290.819 4.766 0 40 CJAB CCCc1ccc([C@H](NC(=O)c2occc2C)C(C)C)cc1 21669172 GJBRNTMZIOTYHM-QGZVFWFLSA-N 299.414 4.668 0 40 CJAB Fc1ccc(-c2ccc(C(F)(F)F)nc2Cl)cc1 47203933 YHXXOEKKNGNPIT-UHFFFAOYSA-N 275.632 4.560 0 40 CJAB Cc1ccccc1[C@@H]1CCCN1Cc1ncc(C(C)(C)C)o1 48278023 CRQSNHDSINVPOD-INIZCTEOSA-N 298.430 4.618 0 40 CJAB C(=C/c1ccccc1)\CN1CCC[C@@H]1c1ccsc1 65609297 XAHNDOVCAUKUOA-IOMDMTNGSA-N 269.413 4.598 0 40 CJAB O=C1CCCCCCCC=CCCCCCCO1 256365217 QILMAYXCYBTEDM-UHFFFAOYSA-N 252.398 4.781 0 40 CJAB Cc1sc2[nH]cnc(=S)c2c1-c1ccc(Cl)cc1 196025 PGGBMECYUHABCT-UHFFFAOYSA-N 292.816 4.983 0 40 CJAB S=c1oc2ccccc2cc1-c1nc2ccccc2[nH]1 499975 PDSCDHFFBASGJT-UHFFFAOYSA-N 278.336 4.706 0 40 CJAB CCc1cccc(NC(=O)SCc2ccccc2)c1 1567175 BXYLKNOSPBVDPL-UHFFFAOYSA-N 271.385 4.714 0 40 CJAB N[C@@H]1c2cc(Cl)ccc2-c2c(Cl)cc(Cl)cc21 1723745 XTVNNYMBOYVBEJ-CYBMUJFWSA-N 284.573 4.675 0 40 CJAB CC(C)(C)Cc1nc2ccccc2n1Cc1ccc(F)cc1 5545648 ALWVBYBFADRDRC-UHFFFAOYSA-N 296.389 4.812 0 40 CJAB Fc1ccccc1-c1nc(C(F)(F)F)ccc1Cl 47203925 RIDQDBPOAPUURV-UHFFFAOYSA-N 275.632 4.560 0 40 CJAB O=C(Oc1ccc(F)cc1)c1ccc(-c2ccccc2)cc1 149173 ISAVLQNOBPAPOY-UHFFFAOYSA-N 292.309 4.712 0 40 CJAB c1ccc([C@@H]2O[C@@H](c3ccccc3)c3ccccc32)cc1 1722328 QWOOLPKXUCBAIW-PMACEKPBSA-N 272.347 4.896 0 40 CJAB Cc1ccc(Sc2ccc(Cl)cc2N)c(C)c1 3374743 UBVXYMCCJBSXIT-UHFFFAOYSA-N 263.793 4.690 0 40 CJAB CCc1cccc(C)c1NC(=O)CCCc1ccccc1 4666327 WNXUIWIEDHYCMO-UHFFFAOYSA-N 281.399 4.519 0 40 CJAB c1ccc2cc(Nc3nncc4ccccc34)ccc2c1 5338718 GEADQQPQINEWHT-UHFFFAOYSA-N 271.323 4.527 0 40 CJAB CCCCCNCc1ccc(-c2cccc(Cl)c2)o1 7261328 KATJFIWTZALNQO-UHFFFAOYSA-N 277.795 4.880 0 40 CJAB CC[C@H](C)c1ccc(NC(=O)c2sc(C)nc2C)cc1 8404147 YTSLEWUSDQALES-JTQLQIEISA-N 288.416 4.526 0 40 CJAB CCc1ccccc1NC(=S)Nc1ccc(F)cc1C 13937298 VIHDFJIYUYMKIB-UHFFFAOYSA-N 288.391 4.505 0 40 CJAB CSc1cccc(NC(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)c1 23735843 ZAFMGJQPKNFSOY-CABCVRRESA-N 289.444 4.585 0 40 CJAB O=C(c1ccc(SC(F)(F)F)cc1)C1CCCC1 95740204 KNUVDJUPQGKJFP-UHFFFAOYSA-N 274.307 4.671 0 40 CJAB Cc1ccccc1N(C)c1ccc(Br)cc1F 95915701 PEAIDAVDXAVMAQ-UHFFFAOYSA-N 294.167 4.665 0 40 CJAB C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3C[C@@H](O)C=C[C@]3(C)[C@H]1CC2 118924566 FFKOJGFSTHMGCY-LOVVWNRFSA-N 274.448 4.556 0 40 CJAB Cc1cccc(-c2nc3cc(-n4cccc4)cc(C)c3o2)c1 226246413 BPYLDJKQCVXEAU-UHFFFAOYSA-N 288.350 4.902 0 40 CJAB CCCCCC[C@@H](C)OC(=O)/C=C/c1ccccc1 1673048 BAFXDTKXIVTRPP-SZGUKTLCSA-N 260.377 4.602 0 40 CJAB O=C(O)C[C@@H](c1ccc(Cl)cc1)c1ccccc1Cl 1730567 LNBYKUDJKXMAMF-ZDUSSCGKSA-N 295.165 4.600 0 40 CJAB C[C@H]1CC[C@@H]2[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]12C 4721761 SVEOBRKOIXNDIJ-MQSDJCRFSA-N 270.416 4.884 0 40 CJAB C[C@@H]1CC(c2ccccc2)=Nc2ccccc2S1 5672399 NBRFYVLJPCZJNZ-GFCCVEGCSA-N 253.370 4.692 0 40 CJAB Brc1ccc2c(c1)N[C@@H](c1ccccc1)N=N2 16478472 WJRKTFUMEUKKPM-CYBMUJFWSA-N 288.148 4.657 0 40 CJAB Cc1ccc(O[C@@H](C)c2nc3cc(C)c(C)cc3[nH]2)c(C)c1 16904024 MLUJWXWNOVZULY-HNNXBMFYSA-N 294.398 4.937 0 40 CJAB CCCCc1ccc(NC(=O)C2(c3ccccc3)CC2)cc1 23239234 PACWOSIKNXHTLM-UHFFFAOYSA-N 293.410 4.700 0 40 CJAB C[C@@H](CC(=O)c1ccc(F)c(F)c1)CC(C)(C)C 36941536 APTDDOSNINLROO-JTQLQIEISA-N 254.320 4.610 0 40 CJAB C[C@@H](NC(=O)[C@H]1CC=CCC1)c1ccc(Cl)c(Cl)c1 42161958 UAEIZWLLFNTWHF-MNOVXSKESA-N 298.213 4.527 0 40 CJAB Fc1cccc(-c2ccc(-c3cccc(F)c3)nc2)c1 47205623 MVHFLFSHHDGGJP-UHFFFAOYSA-N 267.278 4.694 0 40 CJAB CCCCN1CCCC[C@H]1c1ccc(N[C@@H](C)CC)nc1 72213548 AKJSKMNOFXRREZ-RDJZCZTQSA-N 289.467 4.619 0 40 CJAB CC(C)Cc1nc(Cl)c(-c2ccc(F)cc2)c(Cl)n1 93153432 WFOZFSAYZUZQID-UHFFFAOYSA-N 299.176 4.788 0 40 CJAB C=CC(=O)O[C@H]1CCC[C@@H]([C@@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)C1 98074322 ZFPQUNUXAJOJHO-XZLOLGPPSA-N 290.447 4.737 0 40 CJAB CC[C@@H](C(=O)c1cc(C)c(OC)cc1C)c1ccccc1 229503799 XSKDESRKSCFYHG-MRXNPFEDSA-N 282.383 4.689 0 40 CJAB Cc1cc(-c2csc(Nc3ncccc3C)n2)ccc1F 202213 NPJBPEZSHOHFFS-UHFFFAOYSA-N 299.374 4.705 0 40 CJAB CC[C@@H](C)c1ccccc1NC(=O)c1cccc(F)c1 569026 FVORIVBJNGIKKL-GFCCVEGCSA-N 271.335 4.592 0 40 CJAB C[C@H](c1ccc2ccccc2c1)c1c(F)cccc1C(=O)O 1632871 MDWQJQYUCCMACV-GFCCVEGCSA-N 294.325 4.829 0 40 CJAB Cc1nc(-c2ccc3c(c2)-c2ccccc2C3)cs1 3280656 GHTFPJTWSXRPJJ-UHFFFAOYSA-N 263.365 4.690 0 40 CJAB CCCCCOc1ccc(C(=O)C(F)(F)F)cc1Cl 100788585 YZMWUXUYSDISIA-UHFFFAOYSA-N 294.700 4.654 0 40 CJAB Cc1noc2c1[C@@H](CC(C)C)C1=C(O)CC(C)(C)CC1=N2 102037167 ORAAOSJSZCOWHJ-LLVKDONJSA-N 288.391 4.831 0 40 CJAB CCCC(CCC)C(=O)c1ccc(Br)s1 132903201 CBUZQOASNFTWIW-UHFFFAOYSA-N 289.238 4.910 0 40 CJAB CCCC(CCC)C(=O)c1c(F)c(F)c(F)c(F)c1F 575358867 VLQWKXGQWBAKHO-UHFFFAOYSA-N 294.263 4.781 0 40 CJAB Cc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1 128777 BAOJNSWTDWRNAK-UHFFFAOYSA-N 280.154 4.554 0 40 CJAB Cc1ccccc1-c1nc2c(Cl)c(N)c(Cl)cc2o1 570178 HKKCGSPKOAYLDT-UHFFFAOYSA-N 293.153 4.692 0 40 CJAB Clc1nc2c(Cl)c(Cl)c(Cl)c(Cl)c2[nH]1 2766443 QNJDECGISPPSPD-UHFFFAOYSA-N 290.364 4.830 0 40 CJAB CC1=CC[C@H]([C@H]2OC[C@@H]3[C@@H](C)C=C(C)[C@H]2[C@H]3C)CC1 4027120 VTXVEGAHFHYVAS-UQXQNZBRSA-N 260.421 4.596 0 40 CJAB CCC(C)(C)c1ccc(Oc2ccccc2N)cc1 5138725 ZPAKZPXFBJPSBQ-UHFFFAOYSA-N 255.361 4.749 0 40 CJAB Cc1ccc(C)c(NC(=S)Nc2cc(C)ccc2C)c1 5375209 KDCYCCWOEPVFHL-UHFFFAOYSA-N 284.428 4.729 0 40 CJAB CCCCCOc1ccc(-c2nc3ccccc3[nH]2)cc1 5385533 WTEGAROSBXEEGP-UHFFFAOYSA-N 280.371 4.799 0 40 CJAB CC[C@@H](C)c1ccc(NC(=O)c2ccc(C)s2)cc1 9447573 DASICKDRROVVRS-LLVKDONJSA-N 273.401 4.822 0 40 CJAB O=C(CCc1ccccc1F)Nc1cccc2ccccc12 19161656 MHADUVSLHGTGGZ-UHFFFAOYSA-N 293.341 4.550 0 40 CJAB Cc1cc(C)c2nc([C@H](C)Oc3ccccc3C)[nH]c2c1 33327203 SIDODHMXQWHGMV-AWEZNQCLSA-N 280.371 4.628 0 40 CJAB CC(=O)OC1CCC(C(C)(C)C2CCCCC2)CC1 36354664 NRLASGYEEMPJBX-UHFFFAOYSA-N 266.425 4.715 0 40 CJAB CCCCN1CCC[C@H]1c1ccc(Oc2ccccc2)nc1 72212145 RHQBXCGLVZYUNU-SFHVURJKSA-N 296.414 4.811 0 40 CJAB Cc1cccc(C)c1OC(=O)c1ccc(Cl)cc1Cl 73182 VHGARFHTKUQBHF-UHFFFAOYSA-N 295.165 4.829 0 40 CJAB CC(C)c1ccc2oc(-c3ccc(Cl)c(N)c3)nc2c1 178810 UUCACZHYLIUZBP-UHFFFAOYSA-N 286.762 4.854 0 40 CJAB Cc1ccc(C)c(C(=O)Nc2cc(Cl)ccc2Cl)c1 514751 MZTRYVNDLHOYDR-UHFFFAOYSA-N 294.181 4.863 0 40 CJAB CC(=C/c1ccccc1)/C=C(\C#N)c1nc2ccccc2[nH]1 516183 GWIODNLLWDIZDK-ILYHAJGMSA-N 285.350 4.573 0 40 CJAB c1ccc2c(-c3csc(NC4CCCC4)n3)c[nH]c2c1 2628036 TVDVPWWLDWEEKR-UHFFFAOYSA-N 283.400 4.646 0 40 CJAB Cc1ccc(Nc2nc3ccccc3s2)cc1C 3888755 HCBWBVOOFBDHSH-UHFFFAOYSA-N 254.358 4.657 0 40 CJAB CCOc1ccc(Cl)cc1CNC1CCCCCCC1 7523434 ANKHMLMTGXOXMG-UHFFFAOYSA-N 295.854 4.941 0 40 CJAB Fc1ccc(CNCc2ccc(-c3ccc(F)cc3)o2)cc1 7524408 WSJXIPUDFVACBX-UHFFFAOYSA-N 299.320 4.515 0 40 CJAB C[C@]12CCC=C1[C@@H]1CC[C@H]3CC(=O)CC[C@@]3(C)[C@@H]1CC2 13400180 AKYIMYFAJUTLBM-UDWWXSAWSA-N 272.432 4.908 0 40 CJAB Cc1cc(C)cc(NC(=S)N[C@@H](C)c2ccccc2C)c1 16241023 KKBQHAOEBCBZIK-HNNXBMFYSA-N 298.455 4.659 0 40 CJAB CC[C@H](N[C@H](C)c1ccc(F)cc1)c1ccc(F)cc1 20014403 AMUADWKMIDKTNE-PXAZEXFGSA-N 275.342 4.767 0 40 CJAB CCCNCc1ccc(-c2ccc(Cl)c(Cl)c2)o1 20158557 RFAYBKLPCCMGRS-UHFFFAOYSA-N 284.186 4.753 0 40 CJAB Cc1cc(C)c2nc(-c3ccc(C(C)C)cc3)[nH]c2c1 70462752 QJCRLMJNWMFMRO-UHFFFAOYSA-N 264.372 4.970 0 40 CJAB FC(F)c1cnc(-c2ccc(Br)cc2)s1 575629446 XKDWBJMQGGKYPS-UHFFFAOYSA-N 290.132 4.510 0 40 CJAB CC[C@@H](C)c1ccccc1NC(=O)COc1ccc(C)cc1 568958 ZZXMIMRUNZCGTG-OAHLLOKOSA-N 297.398 4.526 0 40 CJAB C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@]21C 1843101 LFCXTTKVDPTRKF-BVPSZOQCSA-N 274.448 4.700 0 40 CJAB O=C(CCc1ccc(Cl)cc1)c1ccc(Cl)c(F)c1 2517291 FSAUHPPOUPZHIV-UHFFFAOYSA-N 297.156 4.948 0 40 CJAB Cc1ccc2nc(-c3ccccc3)cc(Cl)c2c1 2577909 PFLXBAREWKKMOZ-UHFFFAOYSA-N 253.732 4.864 0 40 CJAB in-vitro CC(C)c1ccc(NC(=S)Nc2ccc(F)cc2)cc1 6239313 VPHVEYARUCVWML-UHFFFAOYSA-N 288.391 4.758 0 40 CJAB CC(C)c1cccc(C(C)C)c1NC(=O)[C@@H]1C[C@@H]1C 7669026 SFHIDSSCARDCCC-SWLSCSKDSA-N 259.393 4.528 0 40 CJAB Cc1cc(SCc2cccc(F)c2)c2ccccc2n1 12536800 WIOVSIJJKQWUDW-UHFFFAOYSA-N 283.371 4.975 0 40 CJAB CCc1ccc(-c2nc3cc(C)cc(C)c3o2)cc1 16162085 NGHZIVIWLRHEKB-UHFFFAOYSA-N 251.329 4.674 0 40 CJAB Cc1ccsc1C(=O)NC1CCC(c2ccccc2)CC1 32796998 TXSUWHRLAPSDAU-UHFFFAOYSA-N 299.439 4.513 0 40 CJAB C/C(=C\C(=O)N[C@H](c1ccccc1)C1CCCCC1)C1CC1 98042616 OFKBHCDWBIQABE-DAMWEWLOSA-N 297.442 4.781 0 40 CJAB CC[C@@]1(O)CC[C@H]2[C@H]3CCc4cc(C)ccc4[C@@H]3CC[C@@]21C 104046823 VOJSXGZKQUZFCX-UQVNRYHBSA-N 298.470 4.992 0 40 CJAB c1cc(-c2nc3ccccc3s2)cc(-n2cccc2)c1 226280922 BXDMWOKVAUNVEA-UHFFFAOYSA-N 276.364 4.754 0 40 CJAB CCCC(CCC)C(=O)c1cccc(OC(F)F)c1 575359990 BKDFSUPLYMZBOQ-UHFFFAOYSA-N 270.319 4.687 0 40 CJAB CC(C)c1ccccc1NC(=O)[C@@H]1C[C@@H]1c1ccccc1 368850 GZBABWWYAHPPJB-IAGOWNOFSA-N 279.383 4.552 0 40 CJAB Cc1ccc(-c2nc3ccccn3c2NC2CCCC2)cc1 412107 NEGXMUFWTZKVRA-UHFFFAOYSA-N 291.398 4.664 0 40 CJAB CCc1cc2c(cc1C(C)=O)C(C)(C)CCC2(C)C 1706901 KSEZPRJUTHMFGZ-UHFFFAOYSA-N 258.405 4.801 0 40 CJAB biogenic,in-vitro Cc1nc(Cl)c2c(-c3ccccc3)c(C)sc2n1 2619141 KOKDVYOMPISXRL-UHFFFAOYSA-N 274.776 4.629 0 40 CJAB C1=C[C@@H]2c3c(nc(-c4ccco4)c4c3CCC4)C=C[C@H]2C=C1 5014841 KQXXVPMBGOZKGW-KGLIPLIRSA-N 287.362 4.683 0 40 CJAB CCCC[C@H](CC)Oc1ccc(C(F)(F)F)cc1N 8702519 PYUNIBJSKQLGPK-NSHDSACASA-N 275.314 4.635 0 40 CJAB CCCCCC[C@@H](O)CCCCCCCCC(=O)O 13508824 QUFMVAWAOYDYFV-OAHLLOKOSA-N 272.429 4.523 0 40 CJAB Clc1ccc2oc(-c3cnc4ccccc4n3)cc2c1 16545598 GGBCONZWKHPPRX-UHFFFAOYSA-N 280.714 4.696 0 40 CJAB CSc1nc(Cl)c2c(-c3ccccc3)csc2n1 19953475 WEHRKUBNOOEYAH-UHFFFAOYSA-N 292.816 4.734 0 40 CJAB COc1cccc2cc(-c3cc(C)c4ccccc4n3)oc12 32814509 ZLVVSYGBZOHCMT-UHFFFAOYSA-N 289.334 4.965 0 40 CJAB Cc1cc(C)c2nc(COc3ccccc3C(C)C)[nH]c2c1 33327171 FBVMKMURVWDPSU-UHFFFAOYSA-N 294.398 4.882 0 40 CJAB CCCCN1CCCC[C@@H]1c1cccnc1N[C@@H](C)CC 72213435 VDYYGFWFOWPMKA-DOTOQJQBSA-N 289.467 4.619 0 40 CJAB CCN1CCC[C@H]1c1ccc(SC2CCCCC2)nc1 72217233 YBNWZKPZRGDDPA-INIZCTEOSA-N 290.476 4.663 0 40 CJAB O=C(c1cccc(Cl)c1)c1ccc2c3c(cccc13)CC2 158719495 IHNXBYDMLKYAKY-UHFFFAOYSA-N 292.765 4.823 0 40 CJAB CC1=CC[C@H]([C@@H]2OC[C@H]3C[C@H]2C(C)=C[C@H]3C)[C@H](C)C1 504775862 WBKMHGSGQSVCJQ-DFRWTBQISA-N 260.421 4.596 0 40 CJAB biogenic O=C(Nc1cc(Cl)ccc1Cl)C1CCCCC1 335630 LUSAITGAKOXXRD-UHFFFAOYSA-N 272.175 4.512 0 40 CJAB biogenic CCN1c2ccccc2C(C)=C[C@H]1C(Cl)(Cl)Cl 481500 NVBYZEBSJOXEGH-LBPRGKRZSA-N 290.621 4.669 0 40 CJAB CCN[C@@H]1CC[C@@H](C=C(c2ccccc2)c2ccccc2)C1 1609665 JULGNNTZJFSPEU-YLJYHZDGSA-N 291.438 4.897 0 40 CJAB O=C(c1cccs1)c1ccccc1Cc1cccs1 1654262 YXUVHJODIPJHAH-UHFFFAOYSA-N 284.405 4.631 0 40 CJAB Cc1ccc2oc(C(=O)Nc3ccccc3Cl)c(C)c2c1 5032578 RRGJQXLNTJFDBA-UHFFFAOYSA-N 299.757 4.955 0 40 CJAB CCc1cccc(C)c1NC(=S)Nc1ccc(F)cc1 6944560 LUFZBQRRSLPOKR-UHFFFAOYSA-N 288.391 4.505 0 40 CJAB c1ccc(CN2c3ccccc3Cc3ccccc32)cc1 38778558 HFHXNIBVCZMAOZ-UHFFFAOYSA-N 271.363 4.929 0 40 CJAB CC(C)(C)c1ccc(Oc2cccc(/C=C/C(=O)O)c2)cc1 44201201 ZWRWZOMITNCDNF-KPKJPENVSA-N 296.366 4.874 0 40 CJAB CCSc1ccccc1NC(=O)c1ccccc1Cl 44903280 QIVDDFQEONJWMA-UHFFFAOYSA-N 291.803 4.704 0 40 CJAB Cc1cc(-c2nc3ccccc3o2)ccc1Br 102159136 MJSIMDPANRSTQD-UHFFFAOYSA-N 288.144 4.566 0 40 CJAB Cc1ccc(C(=O)COCc2ccccc2)c2ccccc12 382672640 BWPGZWJZBXPIPW-UHFFFAOYSA-N 290.362 4.548 0 40 CJAB Cc1ccc(-c2c(-c3ccccc3)sc(=N)n2C)cc1C 409225180 PLBGTJMTQGGKLN-UHFFFAOYSA-N 294.423 4.517 0 40 CJAB O=C1O[C@H](c2ccc(Cl)c3ccccc23)c2ccccc21 1625799 AJTOEBRDTYZUPU-KRWDZBQOSA-N 294.737 4.753 0 40 CJAB S=C(NCc1ccccc1)C12CC3C[C@@H](CC[C@H](C3)C1)C2 2668644 TWTBHRYZCVVVNY-HNXFYBAISA-N 299.483 4.710 0 40 CJAB Cc1ccc2nc(/C=C/c3ccc(F)cc3)ccc2c1 5127708 DUSRZAJKKJAXBX-WEVVVXLNSA-N 263.315 4.853 0 40 CJAB Cc1ccsc1C(=O)N[C@@H](C)c1ccc2ccccc2c1 31403624 SWOLLYBBNSUMNP-ZDUSSCGKSA-N 295.407 4.701 0 40 CJAB CCC(CC)C(=O)N[C@@H](C)c1ccc(Cl)c(Cl)c1 32978694 DWYBJYPGWPUPMX-VIFPVBQESA-N 288.218 4.607 0 40 CJAB O=C(c1ccc(Cl)cc1)c1c[nH]c2cc(Cl)ccc12 36947572 RXFSLTUZQTYBLM-UHFFFAOYSA-N 290.149 4.706 0 40 CJAB Cc1ccc(OCc2cccc(Br)c2)c(C)c1 70238292 KDOZDPHYHPPHGN-UHFFFAOYSA-N 291.188 4.645 0 40 CJAB C[C@H]1CCCCN1c1ccc(-n2cccc2)cc1Cl 226275867 WPPLEVAQSKMGBD-ZDUSSCGKSA-N 274.795 4.510 0 40 CJAB Cc1ccc(N=c2ccoc3ccc(C)cc23)c(C)c1 254396497 VRBYIWUOMFFHSW-UHFFFAOYSA-N 263.340 4.590 0 40 CJAB c1ccc(OCCCCSc2ccccc2)cc1 2172777 IEFUOVNESVMIQY-UHFFFAOYSA-N 258.386 4.638 0 40 CJAB CNc1ccccc1C(C)(C)c1cc(-c2cccs2)n[nH]1 5072863 SSRMHYICIXNLJW-UHFFFAOYSA-N 297.427 4.506 0 40 CJAB CC(C)c1ccc(NC(=O)Nc2c[nH]c3ccccc23)cc1 5299932 NJYAARJGYCDQNP-UHFFFAOYSA-N 293.370 4.935 0 40 CJAB Cc1cccc(NC(=O)CCSCc2ccccc2)c1C 7685297 IPEZTGNTAWOVQK-UHFFFAOYSA-N 299.439 4.565 0 40 CJAB CCc1ccc(CCC(=O)Nc2ccccc2C(C)C)cc1 10336211 AWXSBQOGMNLUTF-UHFFFAOYSA-N 295.426 4.944 0 40 CJAB CCc1cccc(NC(=O)c2oc3ccc(C)cc3c2C)c1 12696343 JCYZRRSVGRHHNF-UHFFFAOYSA-N 293.366 4.864 0 40 CJAB C[C@@H](NC(=O)c1ccccc1F)c1ccc(C(C)(C)C)cc1 13675500 UODYEHZMFMIAKG-CYBMUJFWSA-N 299.389 4.614 0 40 CJAB CCCOc1ccc(CNc2ccccc2CC)cc1 21813630 SWSNTXJYBBDROT-UHFFFAOYSA-N 269.388 4.650 0 40 CJAB Cc1ccc(-c2csc(-c3ccnc(Cl)c3)n2)cc1 30447212 ZSALOGOVQBXTKI-UHFFFAOYSA-N 286.787 4.834 0 40 CJAB O=C(c1cc(F)cc(F)c1)c1c(Cl)cccc1Cl 95916696 HPCCWVQJKFFCIN-UHFFFAOYSA-N 287.092 4.503 0 40 CJAB O=C1c2ccccc2CC[C@H]1c1ccc2ccccc2c1 5742905 RRPRSSJTPAMJOK-IBGZPJMESA-N 272.347 4.753 0 40 CJAB Cc1ccc(NC(=O)Nc2cc(F)ccc2C)cc1Cl 44845210 IKKOCGNGRBJRPZ-UHFFFAOYSA-N 292.741 4.740 0 40 CJAB Cc1cccc(-c2cc(-c3ccc(Cl)cc3)n[nH]2)c1 95094778 OYJUEHRSKDIJHC-UHFFFAOYSA-N 268.747 4.706 0 40 CJAB COc1ccc2nc(Cl)c3c(Cl)csc3c2c1 228947835 MJNHXPMCOGZFQN-UHFFFAOYSA-N 284.167 4.765 0 40 CJAB CCC[C@H](C)C(=O)c1cc(OC)c(Cl)cc1Cl 575361510 MXNSZDIZWUYVKP-QMMMGPOBSA-N 275.175 4.621 0 40 CJAB CCC(CC)C(=O)c1cc(OC)c(Cl)cc1Cl 575361520 OLDXWKYMHZXUJZ-UHFFFAOYSA-N 275.175 4.621 0 40 CJAB CC(C)c1ccc(/C=C2/C(=O)Nc3cc(Cl)ccc32)cc1 573390 NUZFZXFUTRKCNE-CXUHLZMHSA-N 297.785 4.956 0 40 CJAB CCN(CC)CCC(c1ccccc1)c1ccccc1 1577142 JAWDDAJYAYSIEW-UHFFFAOYSA-N 267.416 4.550 0 40 CJAB CCCCOc1cccc(C(=O)Nc2cc(C)ccc2C)c1 2122361 FKWYARSGIITOPK-UHFFFAOYSA-N 297.398 4.735 0 40 CJAB Cc1cc(C)cc(C(=O)CCc2cc(F)cc(Cl)c2)c1 2517757 PUFXFDPJDCXBTO-UHFFFAOYSA-N 290.765 4.911 0 40 CJAB C[C@]12CCC=C1[C@@H]1CC[C@@H]3C[C@H](O)CC[C@]3(C)[C@@H]1CC2 3843948 USFFKSLFSYXDCE-BQIOYJHESA-N 274.448 4.700 0 40 CJAB Cc1ccccc1C(=O)Nc1ccc(OC2CCCC2)cc1 10542590 MRPJHOVZHYHVOP-UHFFFAOYSA-N 295.382 4.569 0 40 CJAB Cc1ccc(F)cc1NC(=O)/C=C/c1ccc([C@H]2C[C@H]2C)o1 12798119 KAKMMAWEBXIZFX-ZELMDOOWSA-N 299.345 4.502 0 40 CJAB Clc1ccc(-c2nc3ccccc3[nH]2)cc1Cl 13209974 HFRQRSXRKCUENZ-UHFFFAOYSA-N 263.127 4.537 0 40 CJAB CC[C@@H](C)[C@@H](C(=O)Nc1cccc(F)c1)c1ccccc1 14427707 FUUPTCXPSHVOLR-CXAGYDPISA-N 285.362 4.594 0 40 CJAB Cc1ccccc1CNC12CC3C[C@](C)(C1)C[C@@](C)(C3)C2 16362677 HNMBTNDDPNUDBR-JUNHRQJPSA-N 283.459 4.834 0 40 CJAB CSc1ccccc1NC(=O)Nc1ccc2c(c1)CCC2 20275337 LZPMNZCYFUGSSX-UHFFFAOYSA-N 298.411 4.541 0 40 CJAB Cc1cc(NC(=O)Nc2cccc(F)c2C)ccc1Cl 51354571 SQECEGXCECCROG-UHFFFAOYSA-N 292.741 4.740 0 40 CJAB CCC(C)(C)c1cnc(-c2ccc(Br)cc2)o1 72209965 YYDYOAOBLDGDEB-UHFFFAOYSA-N 294.192 4.792 0 40 CJAB Cc1cccc([C@@H](O)c2c(C)ccc3ccccc23)c1 160981614 CNWGYWQQMSPBCZ-LJQANCHMSA-N 262.352 4.538 0 40 CJAB CNc1cccc(-c2nc3cc(C(C)C)ccc3o2)c1 226281003 CTSRAAYDBAPKNR-UHFFFAOYSA-N 266.344 4.660 0 40 CJAB CC(C)n1cc(Br)c(-c2cccc(Cl)c2)n1 248137716 ARLKRKOSRMWZCM-UHFFFAOYSA-N 299.599 4.547 0 40 CJAB CCC[C@@H](C)C(=O)c1ccc(SC(F)(F)F)cc1 575361093 QKQMSVUDGMLOON-SECBINFHSA-N 276.323 4.917 0 40 CJAB COc1ccc([C@@H]2CC(=O)C[C@@H](c3ccccc3)S2)cc1 584906281 PCCNRVMWSJNMTE-ROUUACIJSA-N 298.407 4.574 0 40 CJAB CCCc1cc(-c2ccccc2OC(C)C)ccc1C(=O)O 1615854595 WJQIUEDXSWGPJV-UHFFFAOYSA-N 298.382 4.792 0 40 CJAB Cc1cc2c(cc1C)CN(c1ccc(C)c(Cl)c1)C2 559639 GZBPRLLQCMPLGZ-UHFFFAOYSA-N 271.791 4.785 0 40 CJAB CCCC[C@@H](CC)C(=O)Nc1cccc(SC)c1 2069644 SELHYDQARUWFFX-GFCCVEGCSA-N 265.422 4.563 0 40 CJAB Cc1cccc(-c2noc(-c3cccc(C)c3)c2C)c1 2733315 UVRWNWZXQIBLQO-UHFFFAOYSA-N 263.340 4.934 0 40 CJAB Cc1cccc(Oc2ccc(N)c(C(F)(F)F)c2)c1C 14630355 GXIXHZSGVDXZBZ-UHFFFAOYSA-N 281.277 4.697 0 40 CJAB CCCCNCc1ccc(-c2cccc(C(F)(F)F)c2)o1 20158600 ORZIUXWYPXNGCG-UHFFFAOYSA-N 297.320 4.855 0 40 CJAB C[C@@H](N)c1ccccc1Oc1ccc(Cl)c(Cl)c1 38001494 WMBBWHKMNYQPJC-SECBINFHSA-N 282.170 4.805 0 40 CJAB Cc1ccc(C)c([C@H](O)c2ccc(Cl)cc2Cl)c1 42352123 ZCILAUGTQNQBBV-OAHLLOKOSA-N 281.182 4.692 0 40 CJAB CC1=C(C)[C@]2(C)[C@@]1(C)[C@@]1(C)N=NN(c3ccccc3)[C@@]12C 45070074 SASJXELBNDHQAJ-BSDSXHPESA-N 281.403 4.767 0 40 CJAB Cc1cc(-c2ccc(N)cc2)c(C)cc1-c1ccc(N)cc1 77867276 FZGJNYKOWLSMBQ-UHFFFAOYSA-N 288.394 4.802 0 40 CJAB CCCCCOc1ccc(C(=O)CC)cc1Cl 95739981 KUIHGTZGAGHLOL-UHFFFAOYSA-N 254.757 4.502 0 40 CJAB Cc1c(Cl)cccc1C(=O)c1cc(Cl)ccc1F 95916376 MBGLVEYUQISMGL-UHFFFAOYSA-N 283.129 4.672 0 40 CJAB CC[C@@H](C(=O)c1ccc(Cl)c(OC)c1)c1ccccc1 167934489 LOPIEEKQNXWQKH-CQSZACIVSA-N 288.774 4.725 0 40 CJAB Cc1cc(Cl)nc2ccc(Cc3ccccc3)cc12 1701478 LZDREHLHJHIEFA-UHFFFAOYSA-N 267.759 4.787 0 40 CJAB CCCC[C@H](CC)C(=O)Nc1cc(Cl)ccc1OC 2064676 KYBORLAAHGTGQT-NSHDSACASA-N 283.799 4.504 0 40 CJAB CC[C@H](C)NCc1ccc2c(c1)c1ccccc1n2CC 6870773 SMOXCLIWBKGAFE-AWEZNQCLSA-N 280.415 4.703 0 40 CJAB Cc1cccc(C)c1NC(=O)CS[C@H](C)c1ccccc1 7211325 GASYKHQOFAEYQB-OAHLLOKOSA-N 299.439 4.736 0 40 CJAB CCc1cccc(CC)c1NC(=O)Cc1ccc(C)c(C)c1 7345268 OEGQQVBFVIXLBU-UHFFFAOYSA-N 295.426 4.609 0 40 CJAB Nc1ccccc1Oc1ccccc1Cc1ccccc1 14629144 HUAHNNVAYIHTJA-UHFFFAOYSA-N 275.351 4.652 0 40 CJAB CC1=Nc2c(Br)cc3ccccc3c2C1(C)C 16778399 UQYOQALLXURPEN-UHFFFAOYSA-N 288.188 4.986 0 40 CJAB CN[C@@H](C)CC12C[C@@H]3CC(C[C@@H](C3)C1)[C@@H]2c1ccccc1 31880293 HMQZDEVWTFIVEX-CKDXCQQFSA-N 283.459 4.595 0 40 CJAB CC[C@H](C)c1ccccc1NC(=O)[C@@H](C)c1ccccc1 96319163 TVECBOXNVASATC-GJZGRUSLSA-N 281.399 4.942 0 40 CJAB Cc1ccc2ccn(-c3cc(N)cc(C(F)(F)F)c3)c2c1 199765614 CUNXGVVADFZNBP-UHFFFAOYSA-N 290.288 4.540 0 40 CJAB S=C(Nc1ccccc1)O[C@@H]1CC[C@H]2CCCC[C@H]2C1 254735728 UKHKQZCKYSOHDH-IJEWVQPXSA-N 289.444 4.759 0 40 CJAB Clc1ccc(CN2CCCc3ccccc32)c(Cl)c1 408549396 YURGNBYKIHRBHR-UHFFFAOYSA-N 292.209 4.946 0 40 CJAB CCOC(=O)c1ccc(C(=O)C[C@H](C)CC(C)(C)C)s1 575361997 SSRKRTZEXVZCFC-NSHDSACASA-N 296.432 4.570 0 40 CJAB CNc1ccc(CSc2c(C)cc(C)cc2C)cc1 1574977 QPNKYACCWHNYSN-UHFFFAOYSA-N 271.429 4.946 0 40 CJAB CC1CCN(CCCCCOc2cccc(Cl)c2)CC1 3633607 HHCAPUAPTFERAC-UHFFFAOYSA-N 295.854 4.621 0 40 CJAB c1ccc(Oc2ncnc3oc(-c4ccccc4)cc23)cc1 5948012 HDKSRJYQONOKEC-UHFFFAOYSA-N 288.306 4.682 0 40 CJAB Cc1ccc2[nH]c(COc3ccccc3C(C)C)nc2c1 15833535 XSMQUTJYEJZZGV-UHFFFAOYSA-N 280.371 4.574 0 40 CJAB CCCC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 39291545 DBEIYHSRDQQINN-UHFFFAOYSA-N 276.420 4.970 0 40 CJAB CCC(CC)c1nn2c(C)c(-c3ccc(C)cc3)nc2s1 40963819 IOEFLDRHFHOLKH-UHFFFAOYSA-N 299.443 4.978 0 40 CJAB CC1(C)[C@@H]2CC[C@]1(C)[C@H](OC(=O)Nc1ccc(F)cc1)C2 100994576 CKTLAWUACUNFFS-JDSLSITLSA-N 291.366 4.589 0 40 CJAB CCCCN[C@@H](CC)c1cccc(Cl)c1Cl 222636198 JJRYSPOPKXFQBV-LBPRGKRZSA-N 260.208 4.834 0 40 CJAB O=C1CCCc2c1[nH]c1ccc(C3CCCCC3)cc21 97296 VSAHOUURMCGEEP-UHFFFAOYSA-N 267.372 4.735 0 40 CJAB in-vitro CCOc1ccccc1Nc1cc(C)nc2ccc(C)cc12 303333 YLWBPSUKNHGEMU-UHFFFAOYSA-N 292.382 4.994 0 40 CJAB O=C(O)/C(=C/c1ccc(Cl)cc1)c1ccc(Cl)cc1 1570058 MBMFVYCYORPQIV-NTEUORMPSA-N 293.149 4.619 0 40 CJAB Cc1cc(C)cc(CCC(=O)c2ccc(C)cc2C)c1 2517701 XQXYSNIIMLEZDO-UHFFFAOYSA-N 266.384 4.736 0 40 CJAB Cc1ccc(/C=C/c2nnc(-c3ccc(Cl)cc3)o2)cc1 4657176 HIAXARFTNCDONH-IZZDOVSWSA-N 296.757 4.869 0 40 CJAB Cc1cccc(NC(=O)/C=C/c2ccc(C(C)(C)C)cc2)c1 6317285 HSYFPSCZFPEMII-JLHYYAGUSA-N 293.410 4.944 0 40 CJAB CC(C)(C)NCc1ccc(-c2ccc(F)c(Cl)c2)o1 6882562 JRXXWGWPPUTXJQ-UHFFFAOYSA-N 281.758 4.627 0 40 CJAB CCN1C(=O)/C(=C/C(C)=C/c2ccccc2)c2ccccc21 6953630 POYODLSBKQWOAX-HGEILNGLSA-N 289.378 4.540 0 40 CJAB CCC(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 15927697 OMRQPWSAFIVVLL-UHFFFAOYSA-N 283.415 4.503 0 40 CJAB Fc1ccc(NCc2ccc(Cl)c(Cl)c2)cc1 20013169 VFNXYZKGLYTZOK-UHFFFAOYSA-N 270.134 4.745 0 40 CJAB CCc1cccc(C)c1NC(=O)C1C2CC3CC(C2)CC1C3 24923957 SOMIMRHLQOZOHX-UHFFFAOYSA-N 297.442 4.568 0 40 CJAB O=C(c1ccc(Oc2ccccc2)cc1)C1CCCC1 37354520 MQAZOPMEKKICFT-UHFFFAOYSA-N 266.340 4.852 0 40 CJAB Cc1cc(C(=O)c2ccc(Cl)c(Cl)c2)ccc1F 43210198 HKSZSAWOVPBFFA-UHFFFAOYSA-N 283.129 4.672 0 40 CJAB C1=C[C@H]2C[C@H]1[C@@H]1N=NC3(c4ccccc4-c4ccccc43)[C@@H]12 103750896 LKDLQMFMBWFODU-WXPXUSHHSA-N 284.362 4.567 0 40 CJAB O=C(CN(C1CCCCC1)C1CCCCC1)c1ccccc1 142362247 PHCOPFWATCMYAH-UHFFFAOYSA-N 299.458 4.837 0 40 CJAB Cc1ccnc(Nc2cc(Cl)ccc2C(F)(F)F)c1 199720732 IKXSQHYKYVRTLA-UHFFFAOYSA-N 286.684 4.806 0 40 CJAB Cc1cc(C)cc(C(=O)Nc2ccc(C(C)C)cc2)c1 505925 AQLFWWYTTHGEGR-UHFFFAOYSA-N 267.372 4.679 0 40 CJAB Cc1ccccc1OC(=O)/C=C/c1cccc2ccccc12 1456426 VIFMYMZXGUANPZ-BUHFOSPRSA-N 288.346 4.767 0 40 CJAB O=C(c1cccs1)c1ccccc1Cc1ccccc1 1654266 HECRUKBEHGGNIR-UHFFFAOYSA-N 278.376 4.570 0 40 CJAB CCC[C@@H](C(=O)Nc1cc(C)ccc1C)c1ccccc1 3338194 IAGBNPNNKABYNP-QGZVFWFLSA-N 281.399 4.826 0 40 CJAB CCC[C@H]1O[C@@H](c2ccc(Cl)cc2)OC[C@H]1CC 4410871 GLRCLHQXANUGSJ-DFBGVHRSSA-N 268.784 4.580 0 40 CJAB Cc1cc(Nc2ccccc2O)c2cccc(Cl)c2n1 8490930 IRCBRLTXRASFER-UHFFFAOYSA-N 284.746 4.646 0 40 CJAB Clc1cc(Cl)cc(Oc2ncnc3ccccc23)c1 25003469 CZPLBXVODLHZTB-UHFFFAOYSA-N 291.137 4.729 0 40 CJAB COc1ccc(Cl)cc1CNc1cccc(C)c1C 35180022 KXLKCQPUIQCMFD-UHFFFAOYSA-N 275.779 4.578 0 40 CJAB COc1cccc([C@@H](C)N[C@@H](c2ccccc2)C(C)C)c1 37508211 RPHZNDPOGGRXHY-DNVCBOLYSA-N 283.415 4.743 0 40 CJAB CC(=O)c1sc(-c2ccc(Cl)cc2Cl)nc1C 40993813 IXZLWVUMYZEJQU-UHFFFAOYSA-N 286.183 4.628 0 40 CJAB Cc1ccc(O[C@@H](C)c2nc3cc(C)c(C)cc3[nH]2)cc1 82087006 GSFOSCXFIJGYHQ-AWEZNQCLSA-N 280.371 4.628 0 40 CJAB Fc1cc(F)cc(CSc2cc(F)cc(F)c2)c1 95733625 HXHZDKOQYWCBAG-UHFFFAOYSA-N 272.266 4.535 0 40 CJAB C[C@H]1CC[C@](C)(COC(=O)CCc2ccccc2)C1(C)C 3846151 MZMXWWUGYYVPAV-HNAYVOBHSA-N 288.431 4.625 0 40 CJAB biogenic CC1(C)[C@H]2CC[C@H](C2)[C@@]12CC(F)(F)C(F)(F)S2 5046580 SSMAAUIVQWXNAR-XKSSXDPKSA-N 268.319 4.546 0 40 CJAB Cc1ccc([C@H](C)NC(=S)Nc2cc(C)cc(C)c2)cc1 6966428 ACARBMJKYCOHKP-HNNXBMFYSA-N 298.455 4.659 0 40 CJAB CCCCNCc1ccc(-c2ccc(F)c(Cl)c2)o1 7261708 CCOYTWSGDXOZOH-UHFFFAOYSA-N 281.758 4.629 0 40 CJAB CCc1ccc([C@@H](C)NC(=O)Nc2ccccc2CC)cc1 20192200 QTQHXFWVLQWDHX-CQSZACIVSA-N 296.414 4.694 0 40 CJAB C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)CC(=O)C[C@@H]12 34199073 UYNXNPZDSGEDON-XFMWHNAVSA-N 274.448 4.988 0 40 CJAB Clc1ccc(Oc2ccc(-n3cccc3)cc2)cc1 71765786 LEMPGVKKDUVNOP-UHFFFAOYSA-N 269.731 4.923 0 40 CJAB Clc1ccc(-c2nc(Cl)c(Cl)s2)cc1 72220927 KCOFNGSMANPVMK-UHFFFAOYSA-N 264.564 4.770 0 40 CJAB COc1ccc(-c2nc3c(ccc4ccccc43)o2)cc1 137664550 DRMPFZWJXUXODJ-UHFFFAOYSA-N 275.307 4.657 0 40 CJAB Fc1ccccc1-c1nc2cccc3cccc([nH]1)c32 169972490 URRKHFSIGFUCMO-UHFFFAOYSA-N 262.287 4.522 0 40 CJAB Cc1cc(C)c(C(=O)Nc2ccccc2OC(C)C)cc1C 225651579 ZNUZGHGLLYUVGL-UHFFFAOYSA-N 297.398 4.651 0 40 CJAB Cc1cc(SCC(=O)c2ccccc2)nc2ccccc12 76342 BAELLMKYBZSECI-UHFFFAOYSA-N 293.391 4.518 0 40 CJAB in-vitro Cc1nc(Oc2cccc3ccccc23)c2ccsc2n1 102412 JUJOSQTXRXOUSC-UHFFFAOYSA-N 292.363 4.945 0 40 CJAB Cc1ccc(-c2n[nH]c(-c3ccc(C)cc3)c2C)cc1 387816 QWCJIVYSZDHDPM-UHFFFAOYSA-N 262.356 4.669 0 40 CJAB OC(c1ccccc1)(c1ccccc1)c1ccc(Cl)cc1 4692217 KHVJXWFCBMQXLH-UHFFFAOYSA-N 294.781 4.624 0 40 CJAB Cc1ccc(-c2csc(NC3=NCCCCC3)n2)cc1 4718945 JCINIBIGLWDAEK-UHFFFAOYSA-N 285.416 4.503 0 40 CJAB CCc1ccc(NC(=S)N[C@@H](C)c2ccc(C)cc2)cc1 6941808 SVTGMUZZUYETDU-AWEZNQCLSA-N 298.455 4.605 0 40 CJAB Cc1ccc(Oc2ccc(Cc3ccccc3)cc2)c(N)c1 14629646 BGTTWDPFAVGERU-UHFFFAOYSA-N 289.378 4.960 0 40 CJAB S=C(Nc1ccc(Cl)cc1)n1ccc2ccccc21 16545100 RAEFVYOVCVDYMC-UHFFFAOYSA-N 286.787 4.540 0 40 CJAB CCC[C@@H]1CC[C@@H]2[C@@H](O1)c1ccc(OC)cc1OC2(C)C 257206070 BBRLIUPLGKFKRX-VMGRFDJRSA-N 290.403 4.503 0 40 CJAB Cc1nn(-c2ccccc2)c2nc3ccccc3c(Cl)c12 163380 ZBQYIXWLDYXLCD-UHFFFAOYSA-N 293.757 4.536 0 40 CJAB FC(F)(F)c1ccc(-c2cc3ccccc3[nH]2)cc1 1519034 QZPAJNQQHGFLSK-UHFFFAOYSA-N 261.246 4.854 0 40 CJAB CC(C)CC(=O)O[C@@H]1CCCC[C@H]1C1CCCCC1 1608745 DXAZFEAMBMPRFO-JKSUJKDBSA-N 266.425 4.715 0 40 CJAB O=C(c1cccc(F)c1)c1ccccc1Cc1ccccc1 1654274 QBPOTWVGERJTLG-UHFFFAOYSA-N 290.337 4.648 0 40 CJAB CC(=O)c1cc2c(cc1C)C(C)(C)C[C@H](C)C2(C)C 1868459 WEZHTJYROPVQEX-LBPRGKRZSA-N 258.405 4.793 0 40 CJAB CC1=NN2[C@@H](C1)c1ccccc1O[C@@H]2c1ccc(Cl)cc1 4693682 RQFIFFXWOYKRCC-DOTOQJQBSA-N 298.773 4.554 0 40 CJAB c1ccc(-c2nc(C34CC5CC(CC(C5)C3)C4)co2)cc1 4743452 OYNDOZGRFYZHEO-UHFFFAOYSA-N 279.383 4.809 0 40 CJAB Cc1ccc(NC(=O)C[C@@H](C)c2ccccc2)c(Cl)c1 5637041 QYVOHSBFIMFLDG-CYBMUJFWSA-N 287.790 4.781 0 40 CJAB CC1(C)[C@H]2CC[C@]1(C)[C@H]1Sc3ccccc3N=C21 6634290 DDZQNHLLYXFMOE-JMPLFQLZSA-N 257.402 4.690 0 40 CJAB Fc1ccc(F)c(-c2csc(-c3cccs3)n2)c1 6671471 LGSWCGOBOHETKW-UHFFFAOYSA-N 279.336 4.817 0 40 CJAB CC[C@@H](C)NCc1ccc(-c2ccc(F)c(Cl)c2)o1 7539776 KUBGWVVHHLHLGW-SNVBAGLBSA-N 281.758 4.627 0 40 CJAB Cc1ccc(CSc2nnc(-c3cccc(C)c3)o2)cc1 12178532 DRSCEXNCGFEAOI-UHFFFAOYSA-N 296.395 4.646 0 40 CJAB Cc1ccc(NC(=S)Nc2ccccc2C)cc1Cl 13788624 XCVZUGYHBROVOX-UHFFFAOYSA-N 290.819 4.766 0 40 CJAB Cc1cccc(OCc2ccc(Br)cc2)c1C 70133699 DNUGLZMUVJSNKL-UHFFFAOYSA-N 291.188 4.645 0 40 CJAB CCCCC[C@H](NC)c1ccc(C(F)(F)F)cc1 95533193 GEWUHVQZBHHLJX-ZDUSSCGKSA-N 259.315 4.546 0 40 CJAB Clc1cccc([C@H]2COc3cc(Cl)ccc3N2)c1 96531232 WUTPZPKTZDEKAA-CYBMUJFWSA-N 280.154 4.539 0 40 CJAB Cc1cc(Cl)ccc1C(=O)CCC1CCCC1 304168316 KFROCVSGDYNOOO-UHFFFAOYSA-N 250.769 4.802 0 40 CJAB c1ccc2cc(SCc3cn4ccccc4n3)ccc2c1 4492160 YERGBZIWFWKBGY-UHFFFAOYSA-N 290.391 4.780 0 40 CJAB CCOP(=O)(CC1=CC[C@@H](C(C)C)CC1)OCC 5575792 WMJPLRIBJDBTFJ-CQSZACIVSA-N 274.341 4.635 0 40 CJAB CC[C@@H](C)[C@H](C(=O)Nc1ccccc1F)c1ccccc1 12789800 NDEQOQFWZNEWLJ-DYVFJYSZSA-N 285.362 4.594 0 40 CJAB C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CCC=C[C@]34C)[C@@H]1CC[C@@H]2O 17147359 OXGLMFWEZHXHRN-LOVVWNRFSA-N 274.448 4.556 0 40 CJAB O=C(Nc1ccccc1)C1(c2ccc(Cl)cc2)CCCC1 19945501 NHWAYZKWMRUURO-UHFFFAOYSA-N 299.801 4.791 0 40 CJAB c1ccc2c(c1)N[C@]1(CC[C@@H]3CCCC[C@@H]3C1)S2 43827806 PPOXRMLBHCJICS-WOSRLPQWSA-N 259.418 4.891 0 40 CJAB C/C(=C\C(=O)N[C@H](c1ccc(Cl)cc1)C(C)C)C1CC1 48683276 LCYWIVFLYLMZLI-JICACKBISA-N 291.822 4.510 0 40 CJAB O=C(c1ccc(Cl)c(F)c1)c1cc(Cl)ccc1F 95916286 ZADAGLPYNSRUKI-UHFFFAOYSA-N 287.092 4.503 0 40 CJAB N=C(c1cccs1)c1ccccc1Cc1ccccc1 104074651 DEMNKAXIQISAOV-UHFFFAOYSA-N 277.392 4.755 0 40 CJAB CCC1(CC)c2ccccc2-c2ccc([N+](=O)[O-])cc21 205347199 DOLVBKJGBZSLMP-UHFFFAOYSA-N 267.328 4.681 0 40 CJAB Cc1ccc(OCc2nc3ccccc3n2CC(C)C)cc1 104895 CPQPTGQKFJMZGD-UHFFFAOYSA-N 294.398 4.580 0 40 CJAB O[C@@H](c1ccc(Cl)cc1)c1cc2ccccc2s1 1671878 SJODJLVUCGCPHD-HNNXBMFYSA-N 274.772 4.636 0 40 CJAB CCCC[C@@H](CC)C(=O)Nc1cc(Cl)ccc1OC 2064675 KYBORLAAHGTGQT-LLVKDONJSA-N 283.799 4.504 0 40 CJAB CCCCCc1ccc(C(=O)c2ccccc2OC)cc1 2574612 LMMHHEITNNBFCZ-UHFFFAOYSA-N 282.383 4.659 0 40 CJAB Cc1cc(C)cc(Nc2nc3ccccc3s2)c1 3243417 MRBQNWXDWJGUIA-UHFFFAOYSA-N 254.358 4.657 0 40 CJAB Cc1cc(Cl)ccc1NC(=O)c1ccc2c(c1)CCCC2 5404073 FYDFYQDIAGYTMH-UHFFFAOYSA-N 299.801 4.780 0 40 CJAB CCC[C@@H](C(=O)Nc1ccc(F)cc1C)c1ccccc1 7748995 KGSBWYHTZZGTAH-MRXNPFEDSA-N 285.362 4.657 0 40 CJAB CCCC(=O)c1cn(Cc2ccccc2F)c2ccccc12 33744308 UGFWTTQWPYZPAE-UHFFFAOYSA-N 295.357 4.812 0 40 CJAB FC(F)(F)c1cccc(Nc2ccnc3ccccc23)c1 41055568 ZTKKUPNZKHSQDH-UHFFFAOYSA-N 288.272 4.997 0 40 CJAB CCc1ccc(NC(=O)Nc2cc(F)ccc2Cl)cc1 44844842 SSDPATIWAMJBBN-UHFFFAOYSA-N 292.741 4.686 0 40 CJAB CC1=Nc2c(c(O)nn2C(C)C)[C@H](C2CCCCC2)S1 71285821 CCBZSOAGBBCRCC-ZDUSSCGKSA-N 293.436 4.588 0 40 CJAB CC(=O)c1ccc(Oc2cccc(OC(F)(F)F)c2)cc1 90759330 HIOWQDWOBONDRI-UHFFFAOYSA-N 296.244 4.580 0 40 CJAB FC(F)(F)c1cc(Cl)c2nc(-c3ccccc3)cn2c1 74217 ATHNSQRFCXRPMB-UHFFFAOYSA-N 296.679 4.674 0 40 CJAB CCCC[C@H](O)CCCCCCC[C@H](O)CCCC 13540774 KGWJZYFCMPMERY-CALCHBBNSA-N 272.473 4.819 0 40 CJAB Cc1cccc(Oc2ccc(N)cc2C(F)(F)F)c1C 14630214 ZZJPMDFNLVQOSU-UHFFFAOYSA-N 281.277 4.697 0 40 CJAB Cc1cccc(NCc2ccc(OCC(C)C)cc2)c1 19737987 USYHHEUWZOUUMU-UHFFFAOYSA-N 269.388 4.642 0 40 CJAB Cc1ccc2nc([C@H](C)Oc3ccc(Cl)cc3)[nH]c2c1 21658922 RTSJATBRPXVZIB-NSHDSACASA-N 286.762 4.665 0 40 CJAB C1=C(C2=C[C@@H]3CC[C@H]4CC[C@H]2[C@H]43)[C@H]2CC[C@@H]3CC[C@@H]1[C@@H]32 71785651 CHNDIBFBKLOVKW-DNZDFQFISA-N 266.428 4.971 0 40 CJAB CC(C)c1ccc(-c2nc3cc(Cl)cnc3o2)cc1 78406940 GWOXKZARAGYKEN-UHFFFAOYSA-N 272.735 4.667 0 40 CJAB Cc1c(F)cccc1NC(=O)c1cccc(-c2ccoc2)c1 89773451 LVYAPEFMQNXESX-UHFFFAOYSA-N 295.313 4.646 0 40 CJAB CCCCCCOc1cc(SC)cc(F)c1F 95732873 GQQKYKJHQRXLKU-UHFFFAOYSA-N 260.349 4.646 0 40 CJAB C1=C[C@H]2C[C@H]1[C@@]13c4ccccc4[C@@]21[C@@H]1C[C@H]3c2ccccc21 104952766 ZGSWRWURLPSONH-DLEZPRSYSA-N 282.386 4.666 0 40 CJAB CCC[C@@H](C)C(=O)c1cccc(C(F)(F)F)c1C 575360364 GVKHCTROJHETQQ-SECBINFHSA-N 258.283 4.633 0 40 CJAB CC(C)(C)c1ccccc1Nc1ncnc2sccc12 3412621 PAGLZSCVIGAONN-UHFFFAOYSA-N 283.400 4.732 0 40 CJAB CCc1cccc(NC(=S)Nc2ccc(C)c(F)c2)c1 18919363 AXDPWFQJUJPRMP-UHFFFAOYSA-N 288.391 4.505 0 40 CJAB CC[C@H](C)Oc1ccc2c(c1)c(C(C)=O)c(C)n2C(C)C 223773846 NLYUVBWFXADJJT-LBPRGKRZSA-N 287.403 4.911 0 40 CJAB Cc1cc(C)cc(NC(=O)c2ccc(Cl)c(Cl)c2)c1 41794 JNXXWBKBKPGKMS-UHFFFAOYSA-N 294.181 4.863 0 40 CJAB CC[C@@H](C)n1c(-c2ccccc2)nc2ccccc21 1470635 SLSBNWAZCUZWSL-CYBMUJFWSA-N 250.345 4.674 0 40 CJAB C1=C[C@H]2C[C@@H]1[C@@H]1[C@H]2N=NC12c1ccccc1-c1ccccc12 4147007 LKDLQMFMBWFODU-SPWGLZBTSA-N 284.362 4.567 0 40 CJAB CCCCCC(=O)C1=C[C@H]2Cc3ccccc3[C@@H]2C=C1 5645609 RKCPNNJXOWQPTJ-SJLPKXTDSA-N 266.384 4.588 0 40 CJAB CCc1ccc(NC(=O)c2oc3ccc(C)cc3c2C)cc1 6709266 CNLCDPDKIXHJRW-UHFFFAOYSA-N 293.366 4.864 0 40 CJAB Cc1cccc(C(C)C)c1NC(=O)CCc1ccc(F)cc1 18116142 YJOAZNOWFIRAMZ-UHFFFAOYSA-N 299.389 4.829 0 40 CJAB CCCCc1cc(-c2ccccc2)n(-c2ccccc2)n1 26896859 VOTNIUQWGPWUDZ-UHFFFAOYSA-N 276.383 4.882 0 40 CJAB Cc1cc2nc(COc3ccc(C(C)C)cc3)[nH]c2cc1C 33004138 VMLZGIHCLITFLY-UHFFFAOYSA-N 294.398 4.882 0 40 CJAB O=Cc1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1 33420350 QABIBLVMSZFHFI-UHFFFAOYSA-N 292.121 4.614 0 40 CJAB CCc1ccccc1NC(=S)Nc1ccc(F)c(C)c1 71760579 YRJBCNGDJKRAKE-UHFFFAOYSA-N 288.391 4.505 0 40 CJAB Cc1cc(C)c2nc(-c3cc(Cl)ccc3N)sc2c1 85345563 XAOGGCNOQCFPAS-UHFFFAOYSA-N 288.803 4.816 0 40 CJAB O=C(c1ccc(Oc2ccccc2)cc1)c1cccc(F)c1 95917305 AIPWRHPSHWGHDZ-UHFFFAOYSA-N 292.309 4.849 0 40 CJAB CC(C)=C[C@@H]1[C@@H](COC(=O)c2ccccc2Cl)C1(C)C 1663814 MGRJCCWBLNKZOA-ZIAGYGMSSA-N 292.806 4.735 0 40 CJAB in-vitro Cc1ccc(CCC(=O)c2ccc(F)c(Cl)c2)c(C)c1 2517500 OHRGMRRGLPTTAB-UHFFFAOYSA-N 290.765 4.911 0 40 CJAB Cc1sc2ncnc(N[C@@H](C)c3cccs3)c2c1C 7981080 YPCWPKDOTZBNID-VIFPVBQESA-N 289.429 4.543 0 40 CJAB COCc1ccc(C(=O)Nc2c(C)cccc2C(C)C)cc1 8705070 LXXLTQDAZYYOGX-UHFFFAOYSA-N 297.398 4.517 0 40 CJAB O=Cc1cc(Cl)ccc1Nc1cccc(Cl)c1 8732614 VNGMCYMHQHSTTP-UHFFFAOYSA-N 266.127 4.550 0 40 CJAB C[C@]12CCC=C1[C@@H]1CCC3=CC(=O)CC[C@@]3(C)[C@@H]1CC2 13400656 DDMOWPVLHPYMKT-JCHJZTRSSA-N 270.416 4.829 0 40 CJAB CCC1=C(C)/C(=C\c2[nH]c(C)c(CC)c2C)N=C1C 22172365 QSPGBUOFJNDGBP-RQZCQDPDSA-N 256.393 4.736 0 40 CJAB C[N+]1=C(/C=C\C=C/c2ccccc2)C(C)(C)c2ccccc21 31911992 UCYCUKPXSXWMAD-LWVBRBIWSA-N 288.414 4.962 0 40 CJAB CCCOc1cccc(CNc2ccc(F)c(Cl)c2)c1 32157186 DTPHORIQTDTCTQ-UHFFFAOYSA-N 293.769 4.880 0 40 CJAB CCCCN(CCCC)Cc1ccc(Br)cc1 39975176 LBCRXIBYDMIZMH-UHFFFAOYSA-N 298.268 4.851 0 40 CJAB Cc1ccc([C@H](O)c2c(C)ccc3ccccc23)s1 89065061 UOTBZSAMSBFYIS-KRWDZBQOSA-N 268.381 4.600 0 40 CJAB O=C(C[C@@H]1C[C@@H]2CC[C@@H]1C2)Nc1ccc(Cl)cc1Cl 103029708 QNXWJNSEGNDGBD-MXWKQRLJSA-N 298.213 4.758 0 40 CJAB Cc1ccccc1[C@@H](c1ccccc1)N1CCCCC1 6523300 DUPTUSSGYZBDQQ-LJQANCHMSA-N 265.400 4.570 0 40 CJAB CCCOc1ccc(CNc2ccc(Cl)cc2)cc1 6880920 AARQAURFBHMPMX-UHFFFAOYSA-N 275.779 4.741 0 40 CJAB CCOc1ccc(Cl)cc1CNC1CCCCCC1 8324501 BFCNNKZCZRIUHI-UHFFFAOYSA-N 281.827 4.551 0 40 CJAB COc1cccc(CNC23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)c1 8534539 XVTQDCWUNUTSAL-JUNHRQJPSA-N 299.458 4.534 0 40 CJAB C[C@@H](Nc1ccc(Cl)cc1)c1nnc(-c2ccccc2)o1 9603051 ZMTOHVZFYQPVBM-LLVKDONJSA-N 299.761 4.563 0 40 CJAB Cc1ccc(-c2cc(C(F)(F)F)c3c(C)noc3n2)s1 20605072 NRCQDYXFBFMKIK-UHFFFAOYSA-N 298.289 4.587 0 40 CJAB CC(C)(C)c1ccc(OCC[C@H]2CCCCN2)c(Cl)c1 42771072 XGQMYCQWWGZLGT-CQSZACIVSA-N 295.854 4.549 0 40 CJAB COc1ccccc1SCc1nc2ccccc2s1 60134107 LXSPVQQWUZUAHB-UHFFFAOYSA-N 287.409 4.597 0 40 CJAB CC(C)CN1CCCC[C@@H]1c1ccc(SC(C)C)nc1 72217503 YWYLILWUKSXCRL-MRXNPFEDSA-N 292.492 4.765 0 40 CJAB CC[C@H](NC(=O)c1cc(C)ccc1C)c1ccc(C)c(C)c1 223117126 XNLPGOFXCUZBSC-IBGZPJMESA-N 295.426 4.801 0 40 CJAB Cc1ccc([C@H](NC(=O)C(C)(C)C)c2ccccc2)c(C)c1 223155166 OGNGATPKYRQDRQ-GOSISDBHSA-N 295.426 4.555 0 40 CJAB Cc1cccc(C)c1N1COc2ccc3ccccc3c2C1 1080428 UPUHSUFUWXSSJD-UHFFFAOYSA-N 289.378 4.813 0 40 CJAB CSc1ccc(C(=O)CCc2cc(C)ccc2C)cc1 2517537 YHSSLFPUUTXTAR-UHFFFAOYSA-N 284.424 4.841 0 40 CJAB O=C(Nc1nc2c(ccc3ccccc32)s1)C1CCCC1 3449471 RDEAJFBOUPLWFS-UHFFFAOYSA-N 296.395 4.578 0 40 CJAB CCCCCNCc1ccc(OCc2ccccc2)cc1 6427736 RUETZGINRNIHMO-UHFFFAOYSA-N 283.415 4.545 0 40 CJAB Cc1ccc(CNC(=S)Nc2ccccc2C(C)C)cc1 6966019 HZCTXPZJPFPWPD-UHFFFAOYSA-N 298.455 4.605 0 40 CJAB Nc1cc(C(F)(F)F)ccc1Oc1ccccc1Cl 8702559 FVOVMZJDWDGYHL-UHFFFAOYSA-N 287.668 4.733 0 40 CJAB CCCCCc1ccc(C(=O)c2ccc(Cl)nc2)cc1 45038785 YDZVXPRYSWXOEE-UHFFFAOYSA-N 287.790 4.699 0 40 CJAB Cc1c(Br)c(Cl)nc2ccc(Cl)cc12 95096523 CHOBKDOKHOCPQA-UHFFFAOYSA-N 290.975 4.613 0 40 CJAB CC(=O)c1c(C)n(C(C)C)c2ccc(OC(C)C)cc12 223772397 RPLLNARHFMZFNQ-UHFFFAOYSA-N 273.376 4.520 0 40 CJAB CCC(C)(C)C(=O)c1cccc(OCc2ccccc2)c1 382686106 FRLUUFWRXPASPI-UHFFFAOYSA-N 282.383 4.885 0 40 CJAB O=C(Oc1ccc2oc3c(c2c1)CCCC3)c1cccs1 79295 NPFYXDDLFYNIHW-UHFFFAOYSA-N 298.363 4.592 0 40 CJAB O=C(CCC1CCCC1)Nc1cccc2ccccc12 483289 GLRBLSFRGZQGFR-UHFFFAOYSA-N 267.372 4.749 0 40 CJAB Cc1cc2nc(-c3ccccc3Cl)[nH]c2cc1C 1717137 OIBAGMVKMXOVKD-UHFFFAOYSA-N 256.736 4.500 0 40 CJAB O=C(O)CCCCCCCCCCCc1cccnc1 2573126 HFMCPUWHELWFHJ-UHFFFAOYSA-N 277.408 4.610 0 40 CJAB c1ccc2c(c1)nc1n2C2(CCCCC2)C2=C(CCCC2)N1 4663510 DAMHWBHNWOXRGI-UHFFFAOYSA-N 293.414 4.949 0 40 CJAB Fc1cccc(CNc2ccc(Cl)c(Cl)c2)c1 20007897 MYPMBGDCFOEUJI-UHFFFAOYSA-N 270.134 4.745 0 40 CJAB Fc1ccc(SCc2cccc(Br)c2)cc1 70130543 YQANFXWDDVTHHT-UHFFFAOYSA-N 297.192 4.881 0 40 CJAB CSc1ccc(C(=O)CCc2ccc(C)cc2C)cc1 2517485 JPKCAAWGLSZANN-UHFFFAOYSA-N 284.424 4.841 0 40 CJAB CCc1ccc(-c2cn3nc(C(CC)CC)sc3n2)cc1 6748244 VQGIWSQJFUYDDO-UHFFFAOYSA-N 299.443 4.924 0 40 CJAB Cc1cccc(OCCCCn2c(C)nc3ccccc32)c1 6804050 LWGNYGAPKJGWEO-UHFFFAOYSA-N 294.398 4.512 0 40 CJAB c1ccc2c(CNC34CC5CC(CC(C5)C3)C4)cccc2c1 6890634 XZTDIDJMWRXNRS-UHFFFAOYSA-N 291.438 4.898 0 40 CJAB CCCCCc1nn2cc(-c3ccc(CC)cc3)nc2s1 7994999 DOSDDMVSAAAQOE-UHFFFAOYSA-N 299.443 4.753 0 40 CJAB Cc1ccc(-c2cc[n+](-c3ccc(Cl)cc3)s2)cc1 16311113 OKPZASLQFZCNLC-UHFFFAOYSA-N 286.807 4.654 0 40 CJAB CC(C)COc1cccc(NCC2CCCCC2)c1 19738306 VZQVOBHPCJXQCM-UHFFFAOYSA-N 261.409 4.714 0 40 CJAB Clc1ccc(COc2cccc(Br)c2)cc1 21042123 JVHDCFDVDJUXGD-UHFFFAOYSA-N 297.579 4.682 0 40 CJAB Clc1ccc2c(c1)Nc1cc(Cl)ccc1CC2 32266883 RRRKOLZRCMHJSN-UHFFFAOYSA-N 264.155 4.836 0 40 CJAB in-vitro Cc1cc(N)cc2nc(-c3ccc(C(C)C)cc3)oc12 70461450 GMFNGXUYAOZKSJ-UHFFFAOYSA-N 266.344 4.509 0 40 CJAB CCCCc1ccc(NC(=O)CCc2ccc(C)o2)cc1 1797292 NQXFRDAIPKYARV-UHFFFAOYSA-N 285.387 4.502 0 40 CJAB Cc1cc(C)cc(C(=O)Nc2ccccc2C(C)(C)C)c1 3354651 STMQPQNCNJVQDG-UHFFFAOYSA-N 281.399 4.853 0 40 CJAB CCc1ccccc1NC(=S)N([C@@H](C)CC)[C@H](C)CC 13824967 FLGGKTXUZICJSO-OKILXGFUSA-N 292.492 4.845 0 40 CJAB Nc1ccc(Oc2cc(Cl)ccc2Cl)c(F)c1 20474902 JHQYMVKFYOBJHJ-UHFFFAOYSA-N 272.106 4.507 0 40 CJAB in-vitro Cc1ccc(OCc2c(Cl)cccc2Cl)c(C=O)c1 95095158 FNEVVOLUHMXSEI-UHFFFAOYSA-N 295.165 4.693 0 40 CJAB CC1(C(=O)Nc2ccc(OC3CCCC3)cc2)CCCC1 225596338 QFUQTXSPJKEHEL-UHFFFAOYSA-N 287.403 4.527 0 40 CJAB COc1cccc(Nc2nc(-c3ccc(C)cc3)cs2)c1 48947 FNERANGJBUHRFP-UHFFFAOYSA-N 296.395 4.871 0 40 CJAB CC(C)(C)C(OC(=O)Nc1ccccc1)C(C)(C)C 1593387 ZXJFUPSUJNJUOV-UHFFFAOYSA-N 263.381 4.696 0 40 CJAB O=C(O)c1oc2ccccc2c1CSCc1ccccc1 3361074 JWTQNYOHZGHMMU-UHFFFAOYSA-N 298.363 4.564 0 40 CJAB Cc1ccc2nc(/C=C/c3cccc(F)c3)ccc2c1 5127710 PJXZXPBIKBWLCH-SOFGYWHQSA-N 263.315 4.853 0 40 CJAB Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1 5544648 ZHWJKULEYKOYSX-UHFFFAOYSA-N 280.154 4.554 0 40 CJAB Cc1ccc(NC(=S)Nc2ccccc2Cl)cc1C 13787076 QNBKHJFHTXYNND-UHFFFAOYSA-N 290.819 4.766 0 40 CJAB Cc1ccc([C@H](C)NC(=O)/C=C/c2ccccc2Cl)cc1 20453067 LLNHZYUPPKAVJH-GETOMWPZSA-N 299.801 4.539 0 40 CJAB Cc1cc(C(=O)N[C@H](C)c2ccc(Cl)s2)c(C)s1 36394452 NIGHUJZKOWLPQV-MRVPVSSYSA-N 299.848 4.571 0 40 CJAB CC[C@@H](C)c1ccc(OCC[C@H]2CCCNC2)c(Cl)c1 42770812 YECXNLZIGVZHHY-ZIAGYGMSSA-N 295.854 4.622 0 40 CJAB CCc1ccccc1NC(=S)Nc1cccc(F)c1C 71325968 GPJCVFGWKRTEAS-UHFFFAOYSA-N 288.391 4.505 0 40 CJAB Cc1ccccc1C(=O)c1c(Cl)cccc1Cl 95917167 KWFONGWBYXFMGC-UHFFFAOYSA-N 265.139 4.533 0 40 CJAB CCn1c2ccccc2c2cc(-c3csc(N)n3)ccc21 96026304 QQISJRKKAVPFRX-UHFFFAOYSA-N 293.395 4.520 0 40 CJAB Cc1cc(C)c(COc2ccc(Cl)cc2)c(C)c1C=O 135437 LULITNVNUGTVBR-UHFFFAOYSA-N 288.774 4.657 0 40 CJAB O=C(Nc1cccc2ccccc12)c1ccccc1Cl 260681 VSSOWOYYGCMNBI-UHFFFAOYSA-N 281.742 4.746 0 40 CJAB Fc1ccc(-c2ccc(CNC3CCCCC3)o2)cc1 7524363 UQXCHJBVYDEMQJ-UHFFFAOYSA-N 273.351 4.508 0 40 CJAB Cc1ccc([C@H](C)NC(=O)c2ccc(C(C)(C)C)cc2)cc1 20036329 ZNBXRAGULYHRBQ-HNNXBMFYSA-N 295.426 4.784 0 40 CJAB C[C@@H](CCc1ccccc1)Nc1ccc(C(F)(F)F)cn1 23409363 DSSJCTNMBKEVNW-LBPRGKRZSA-N 294.320 4.534 0 40 CJAB CC(C)=C[C@@H]1[C@@H](C(=O)Nc2c(C)cc(C)cc2C)C1(C)C 32843286 SQEGRNPHBQVUJX-CVEARBPZSA-N 285.431 4.789 0 40 CJAB O=C(c1ccc(-c2ccccc2)cc1)c1cccs1 35368586 FEHNHERBQRPCSL-UHFFFAOYSA-N 264.349 4.646 0 40 CJAB Cc1c(Cl)cccc1C(=O)c1ccc(F)cc1Cl 95916339 CPXXGLXKBMSXAB-UHFFFAOYSA-N 283.129 4.672 0 40 CJAB Nc1ccc(-c2nc3c(ccc4ccccc43)o2)c(Cl)c1 216763280 BKBNMUCBIPIMPE-UHFFFAOYSA-N 294.741 4.884 0 40 CJAB CC[C@]1(C)c2cc(C)c(C(C)=O)cc2C(C)(C)[C@@H]1C 1747572 XVVKDBNRVVPPRQ-UGSOOPFHSA-N 258.405 4.793 0 40 CJAB O=C(CCc1ccc(Cl)cc1)c1ccccc1Cl 2517293 UVFNICVRKMVDEU-UHFFFAOYSA-N 279.166 4.809 0 40 CJAB Cc1cccc(CCC(=O)c2cccc(Cl)c2)c1C 2517436 GJDLNYSRJLRBTL-UHFFFAOYSA-N 272.775 4.772 0 40 CJAB O=C(CCc1cc(F)cc(Cl)c1)c1ccccc1Cl 2517761 IPTZVHDANPCWJP-UHFFFAOYSA-N 297.156 4.948 0 40 CJAB CSc1cccc(NC(=O)C[C@H](C)c2ccccc2)c1 5560231 JSINEXUMKWPOQG-ZDUSSCGKSA-N 285.412 4.541 0 40 CJAB Cc1ccc(CC(=O)Nc2ccc(C(C)C)cc2)cc1C 6372421 CMSLTXZQJSOZRN-UHFFFAOYSA-N 281.399 4.608 0 40 CJAB FC(F)(F)c1cnc2c(-c3ccccc3)csc2c1 8885124 QWIJAIVTTCULOR-UHFFFAOYSA-N 279.286 4.982 0 40 CJAB COc1ccc(C(=O)C[C@@H](C)CC(C)(C)C)c(Cl)c1 36767326 PZJRCPJCFASVGD-LLVKDONJSA-N 282.811 4.994 0 40 CJAB CCNc1cc(Cl)ccc1-c1cc2ccccc2oc1=O 216937814 JOZXFKJNTDRAGS-UHFFFAOYSA-N 299.757 4.545 0 40 CJAB CC(C)CC(=O)c1ccc(C(F)(F)F)c(Cl)c1 575242842 LLNYUJLMTHWELA-UHFFFAOYSA-N 264.674 4.588 0 40 CJAB CCOc1ccc(C(=O)Nc2ccccc2[C@H](C)CC)cc1 569079 WMUDMSCBMGDJHF-CQSZACIVSA-N 297.398 4.851 0 40 CJAB Cc1cc(Nc2ccc(Cl)cc2)c2ccccc2n1 6571337 BVBVEJRKKXUUQO-UHFFFAOYSA-N 268.747 4.940 0 40 CJAB CSc1ccc(NC(=O)c2cc3ccccc3s2)cc1 9911309 MBZPWWQQHTWPDO-UHFFFAOYSA-N 299.420 4.876 0 40 CJAB CCOc1cccc(NCCOc2ccccc2C(C)C)c1 19738377 SYPCMZOOKHZQFG-UHFFFAOYSA-N 299.414 4.700 0 40 CJAB Cc1ccc(CNc2ccc(Cl)cc2Cl)cc1 20011003 VNFYJDPXKGHYLW-UHFFFAOYSA-N 266.171 4.914 0 40 CJAB CC(C)C1=CC2=CC[C@@H]3[C@@](C)(CCC[C@@]3(C)N)[C@@H]2CC1 34770645 WGUAVOHEVMETEV-AKHDSKFASA-N 273.464 4.833 0 40 CJAB Cc1c(Cl)cccc1NC(=O)N(CCC(C)C)C1CC1 58007613 NBLYCDZCYXEYEK-UHFFFAOYSA-N 294.826 4.691 0 40 CJAB CCCN(Cc1c(Cl)ccc2cccnc12)CC1CC1 65431157 RRMVAFQVQHDMMS-UHFFFAOYSA-N 288.822 4.510 0 40 CJAB Cc1ccc2nc(-c3ccccc3Cl)oc2c1C 73639056 VQOZGHZIDQXMPY-UHFFFAOYSA-N 257.720 4.765 0 40 CJAB Cc1cccc(Nc2ncnc3cc(Cl)ccc23)c1C 1405651 YRLYAWBZGUCKSB-UHFFFAOYSA-N 283.762 4.644 0 40 CJAB Cc1ccc(NC(=O)[C@@H](c2ccccc2)C2CCCC2)cc1 2209388 HZYSFSHMLOFYAD-IBGZPJMESA-N 293.410 4.908 0 40 CJAB Cc1c(Cl)cccc1NC(=S)N[C@H]1CCCC[C@H]1C 7527244 ZYCRBWZIROOJBB-MFKMUULPSA-N 296.867 4.514 0 40 CJAB CCCCN1c2cc(F)c(C=O)cc2[C@H](C)CC1(C)C 260716863 GTBGQIPAJHQQMA-GFCCVEGCSA-N 277.383 4.531 0 40 CJAB Cc1ccc(C(=O)Nc2cccc(Cl)c2C)c(C)c1 557935 DOCLDLWMXOFHTI-UHFFFAOYSA-N 273.763 4.518 0 40 CJAB CCCCC[C@@H]1C[C@H](Cc2c(C)[nH]c3ccccc23)C(=O)O1 2105816 YHITZUVJCAGACW-HUUCEWRRSA-N 299.414 4.531 0 40 CJAB biogenic O=C(O)CCCCCC(=O)c1ccc(-c2ccccc2)cc1 2378751 ANOUXTSJHYKTJE-UHFFFAOYSA-N 296.366 4.571 0 40 CJAB CCCC[C@@H](CC)C(=O)Nc1ccccc1C(C)C 5591068 UKXPWKIUCJSZLA-CQSZACIVSA-N 261.409 4.965 0 40 CJAB Cc1ccc([C@@H](CC(=N)O)c2ccc(OC(C)C)cc2)cc1 5968771 JVEAZZHKMZLIAL-GOSISDBHSA-N 297.398 4.839 0 40 CJAB O=C(CCc1ccco1)Nc1ccccc1-c1ccccc1 7777671 KIRGEAHFRPNKRF-UHFFFAOYSA-N 291.350 4.518 0 40 CJAB C[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)c1ccc(F)cc1 72331405 IKGQNLDTLUJVQK-CYBMUJFWSA-N 299.389 4.614 0 40 CJAB CC1=C(C)[C@]2(C)c3cc(C)c(C)cc3[C@]1(C)C(=O)C2(C)C 100815447 NALGFJYQWBTDPW-WOJBJXKFSA-N 282.427 4.778 0 40 CJAB c1ccc2c(c1)[C@@H]1C[C@@H]2[C@@]23c4ccccc4[C@@]12[C@@H]1CC[C@@H]3C1 101003348 MATXMGFDIWALFI-SZSLPLHDSA-N 284.402 4.890 0 40 CJAB C[C@@H]1CC2=Nc3ccccc3N[C@H](c3ccco3)C2=C(O)C1 102602463 QVRAMHFWVWXSRG-ADLMAVQZSA-N 294.354 4.761 0 40 CJAB O=C1c2ccccc2C(=Cc2cccs2)c2ccccc21 190021 NQHROCIDPFOLFJ-UHFFFAOYSA-N 288.371 4.881 0 40 CJAB c1ccc([C@H]2c3ccccc3CN2c2ccccc2)cc1 4963983 TXIICCPXNSALIA-FQEVSTJZSA-N 271.363 4.796 0 40 CJAB Cc1ccccc1OCCCCCCN1CCCC[C@H]1C 6218584 JFSFPVUJKFXOMT-GOSISDBHSA-N 289.463 4.809 0 40 CJAB C[C@@]12CC3CC(NC(=O)Nc4ccccc4)(C1)C[C@](C)(C3)C2 16605662 CFZMQZKJKULLIZ-KOCGSPDRSA-N 298.430 4.557 0 40 CJAB CC[C@H](C(=O)c1ccc(Cl)s1)c1ccccc1 36943109 SVLUIHXSNVGPIP-NSHDSACASA-N 264.777 4.778 0 40 CJAB Cc1cccc(-n2c(-c3cccc(N)c3)nc3ccccc32)c1 73739902 FNHZCHANHCBESB-UHFFFAOYSA-N 299.377 4.583 0 40 CJAB Clc1cccc([C@@H]2COc3ccc(Cl)cc3N2)c1 96531179 JCTKVPHQNMVYKR-ZDUSSCGKSA-N 280.154 4.539 0 40 CJAB Cc1ccc(Cl)cc1Nc1nc2ccccc2o1 199811845 ASGMJGIZPSNNMJ-UHFFFAOYSA-N 258.708 4.533 0 40 CJAB CCOc1ccc(C(=O)Nc2ccccc2[C@@H](C)CC)cc1 569080 WMUDMSCBMGDJHF-AWEZNQCLSA-N 297.398 4.851 0 40 CJAB CC(C)(C)OP(=O)(OC(C)(C)C)OC(C)(C)C 2381637 CQXYINNETWHZTR-UHFFFAOYSA-N 266.318 4.540 0 40 CJAB Cc1ccc(C(=O)CCc2cccc(Cl)c2)c(C)c1 2517234 BBNQRCMOGNMPJH-UHFFFAOYSA-N 272.775 4.772 0 40 CJAB O=C1C[C@@H](c2ccccc2)Oc2c(Cl)cc(Cl)cc21 9458345 NNKQWSGEMHEAQT-AWEZNQCLSA-N 293.149 4.700 0 40 CJAB in-vitro Fc1ccc(NCc2ccccc2Cl)cc1Cl 20310604 PFCONEWTOATFJS-UHFFFAOYSA-N 270.134 4.745 0 40 CJAB CN[C@@H](C)c1cc(F)ccc1Oc1ccc(Cl)cc1 34665863 WJHPAIHCWWZGFM-JTQLQIEISA-N 279.742 4.552 0 40 CJAB CSc1ccccc1CCC(=O)c1cccc(C)c1 43212133 CGWHVQVPKIKXGP-UHFFFAOYSA-N 270.397 4.532 0 40 CJAB Cc1ccc([C@H](C)NC(=O)Nc2ccc(Cl)cc2)cc1 48507326 BGFDGALCXJWJKG-LBPRGKRZSA-N 288.778 4.531 0 40 CJAB CCc1ccc(O[C@H](C)c2nc3ccc(C)cc3[nH]2)cc1 76555415 PSPPSIPTNZNDJP-CYBMUJFWSA-N 280.371 4.574 0 40 CJAB CCCC(=O)n1c2c(c3cc(Cl)ccc31)CCCC2 227158067 QLQKOGDPIJVUHN-UHFFFAOYSA-N 275.779 4.614 0 40 CJAB CC[C@H](C)C(=O)c1ccc(OCc2ccccc2)cc1C 382683435 CQKWUFXQJXRNPY-AWEZNQCLSA-N 282.383 4.803 0 40 CJAB COc1ccc2nc(C)cc(Nc3ccc(C)cc3)c2c1 258518 FSTXEKVUDUSWDV-UHFFFAOYSA-N 278.355 4.604 0 40 CJAB CC[C@H](C(=O)c1ccc2ncccc2c1)c1ccccc1 481431 SMQQLGFDMMHCNN-KRWDZBQOSA-N 275.351 4.611 0 40 CJAB CO[C@@H]1CCC[C@H](/C(=C/Br)c2ccccc2)C1 1707183 FPIVABUYFWOCQZ-MBEGTZBVSA-N 295.220 4.628 0 40 CJAB C(=C1\CCC[C@@H]2C1=NN[C@@H]2c1ccccc1)\c1ccccc1 6863908 JTEFFYZPNKMRDZ-YJCQYLIDSA-N 288.394 4.571 0 40 CJAB Cc1ccc(-c2csc(NCc3ccco3)n2)c(C)c1 14229315 QIQIRFCXHFPGLJ-UHFFFAOYSA-N 284.384 4.632 0 40 CJAB Nc1ccc(OCc2cccc3ccccc23)c(Cl)c1 14630010 MGXIUQGSCALWEN-UHFFFAOYSA-N 283.758 4.654 0 40 CJAB Brc1cccc(-c2nccc3ccccc23)c1 16698256 HERDQHZXYBPTOL-UHFFFAOYSA-N 284.156 4.664 0 40 CJAB CCc1ccc([C@@H](O)c2ccc(Cl)c(Cl)c2)cc1 40254767 VZSTTZVATXJRKH-OAHLLOKOSA-N 281.182 4.638 0 40 CJAB C[C@H](C(=O)Nc1c(Cl)cccc1Cl)c1ccccc1 85423510 ZIJAGBRJZFGUJG-JTQLQIEISA-N 294.181 4.736 0 40 CJAB O=C(CCc1ccc(F)cc1)c1c(Cl)cccc1Cl 85651991 KXUSCFNLJLEOJE-UHFFFAOYSA-N 297.156 4.948 0 40 CJAB Cc1cc(C(=O)C(Cl)(Cl)Cl)cc(C)c1Cl 382703581 QOBATFWEHKDLHF-UHFFFAOYSA-N 285.985 4.510 0 40 CJAB C[C@@H](CCc1ccsc1)Nc1cccc2cc[nH]c12 548511369 CPUMWSFNDIBMIZ-LBPRGKRZSA-N 270.401 4.663 0 40 CJAB CCc1ccc(O[P@@](C)(=O)Nc2cccc(F)c2)cc1 1256037 CQHASGLVZVULGQ-HXUWFJFHSA-N 293.278 4.702 0 40 CJAB C[C@@H](CC12CC3CC(CC(C3)C1)C2)NCc1ccccc1 5181283 DTMWDBKFHSFBDO-KEDVPNTESA-N 283.459 4.771 0 40 CJAB Cc1cccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)c1 5619659 WRBLRLKESIYULY-UHFFFAOYSA-N 295.169 4.946 0 40 CJAB Cc1ccc(F)cc1NC(=S)Nc1cccc(C)c1C 6968162 DSUBWRURZHQTEF-UHFFFAOYSA-N 288.391 4.560 0 40 CJAB CC(=O)Nc1ccc2oc(-c3ccc(C(C)C)cc3)nc2c1 8902941 REROXWSEQFJFFR-UHFFFAOYSA-N 294.354 4.577 0 40 CJAB CC(C)c1ccccc1NC(=S)Nc1ccccc1 13789366 UNIDVSZSFVKZIC-UHFFFAOYSA-N 270.401 4.619 0 40 CJAB CC(C)=CCC/C(C)=C/[C@@H](C(=O)O)C1CCCCC1 22113129 PWXFRHKMEYFEKX-WCRPCQDQSA-N 264.409 4.960 0 40 CJAB CCn1ccnc1S[C@@H](C)c1c(C)cc(C)cc1C 40157834 FAYVDTGYDCQHSA-AWEZNQCLSA-N 274.433 4.682 0 40 CJAB CCc1c(C)sc2ccc(Br)cc12 90415273 VZNRYLCNHFEOQJ-UHFFFAOYSA-N 255.180 4.535 0 40 CJAB Clc1ccc(-c2cnc(-c3ccccc3)o2)cc1 137015 WSIOZFWOUNEWBI-UHFFFAOYSA-N 255.704 4.662 0 40 CJAB c1ccc(-c2nc3ccccn3c2NC2CCCCC2)cc1 412099 ITAFYXQWMNSVLS-UHFFFAOYSA-N 291.398 4.746 0 40 CJAB O[C@@H](/C(=C/c1ccccc1)c1ccccc1)c1ccccc1 1027345 QMCPCLHQCXJHSB-ICFXLVBESA-N 286.374 4.961 0 40 CJAB Cc1ccc2c(c1)C=C[C@@]1(O2)N(C)c2ccccc2C1(C)C 1089827 GPBWYYHXKJCEFA-FQEVSTJZSA-N 291.394 4.525 0 40 CJAB O=C(c1ccccc1)C1(c2ccccc2)CCCCC1 1585484 YBSOJLSNLRKPHB-UHFFFAOYSA-N 264.368 4.771 0 40 CJAB Cc1ccc(CCC(=O)c2c(C)cccc2C)cc1C 2517651 FBSVZCXRYBRWSO-UHFFFAOYSA-N 266.384 4.736 0 40 CJAB O=C(CCc1cc(F)cc(Cl)c1)c1ccc(Cl)cc1 2517749 KWSVBMNBPGCZJO-UHFFFAOYSA-N 297.156 4.948 0 40 CJAB Cc1nn(-c2ccccc2)c2nc(C3CC3)cc(C(F)F)c12 2733830 YRLBOZTWIZAJFF-UHFFFAOYSA-N 299.324 4.544 0 40 CJAB O=C(O)/C(=C/c1cccc(Cl)c1Cl)c1cccs1 3243828 GULCXWKPNMMIEW-VQHVLOKHSA-N 299.178 4.680 0 40 CJAB Cc1ccc(C(=O)Nc2ccc(C)cc2Cl)c(C)c1 3437778 RHRHXPHCVYUPEL-UHFFFAOYSA-N 273.763 4.518 0 40 CJAB CCCCCC(=O)OCC[C@@H](C)CCC=C(C)C 5820126 KNYRCCKTQMBSFP-HNNXBMFYSA-N 254.414 4.883 0 40 CJAB endogenous,in-man O=C(O)CCC[C@@H]1CCCc2c1ccc1ccccc21 6576424 ZNJCQFALOSSXNH-ZDUSSCGKSA-N 268.356 4.515 0 40 CJAB CCc1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)cc1 6619652 UTHWACUUGSFMTL-UHFFFAOYSA-N 294.181 4.808 0 40 CJAB CCc1ccccc1NC(=O)Nc1cc(Cl)ccc1C 8088896 MLIRITXOBGSZSD-UHFFFAOYSA-N 288.778 4.855 0 40 CJAB O=C(Nc1cc2ccccc2nc1C1CCCCC1)C1CC1 13997921 QVTRDDLMPXAMQE-UHFFFAOYSA-N 294.398 4.631 0 40 CJAB Cc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1F 14196879 ASMWEIUVYJLTGG-UHFFFAOYSA-N 279.314 4.540 0 40 CJAB Cc1ccccc1[C@@H](O)c1ccc(-c2ccccc2)cc1 40245113 CNLZFAVUNXSZIP-FQEVSTJZSA-N 274.363 4.744 0 40 CJAB CCc1ccc([C@@H](O)c2ccc(Cl)cc2Cl)cc1 40254753 LOBRMGAVLAHRPS-OAHLLOKOSA-N 281.182 4.638 0 40 CJAB CC(C)N1CCCC[C@@H]1c1cccnc1Oc1ccccc1 72212219 CWQLVVVUIIBJAZ-GOSISDBHSA-N 296.414 4.809 0 40 CJAB COc1cc(Cl)cc2c(Cl)c(Cl)c(Cl)nc12 95098214 ZSXUJQRTLQBVSW-UHFFFAOYSA-N 296.968 4.857 0 40 CJAB Cc1cc(Cl)ccc1C(=O)c1ccc(F)cc1Cl 95916446 DSHYSTZQTUIHBH-UHFFFAOYSA-N 283.129 4.672 0 40 CJAB CCCOc1c(C)cc(NC(=O)C2(C)CCCC2)cc1C 225598166 VDXTXHKCIBISLI-UHFFFAOYSA-N 289.419 4.611 0 40 CJAB CSc1ccc(CCC(=O)c2ccc(F)c(F)c2)cc1 2516685 AHDAQHSATHLLKN-UHFFFAOYSA-N 292.350 4.502 0 40 CJAB Cc1ccc(NC(=S)Nc2ccc(C(C)C)cc2)cc1 13788554 FYJDFOUOZVGTCA-UHFFFAOYSA-N 284.428 4.927 0 40 CJAB CCCCc1ccc(-c2ccc(/C=C/C(=O)O)s2)cc1 36666869 MHVHXABZECCFPX-ZRDIBKRKSA-N 286.396 4.856 0 40 CJAB in-vitro O=C(c1cccc(Cl)c1)c1c(Cl)cccc1Cl 95916618 BDOZKSZWKJZHAO-UHFFFAOYSA-N 285.557 4.878 0 40 CJAB Cc1ccc(Cl)cc1NC(=O)c1cccc2c1CCCC2 96171275 IDTIYRHYJLMFGM-UHFFFAOYSA-N 299.801 4.780 0 40 CJAB Brc1ccc2ccc3sccc3c2c1 339105 GJVRDITZBHSRAF-UHFFFAOYSA-N 263.159 4.817 0 40 CJAB Cc1cccc(-n2cc(-c3cccc(Cl)c3)cn2)c1 1391948 YJPZZLNVFQTMFA-UHFFFAOYSA-N 268.747 4.501 0 40 CJAB CCCCCc1ccc(C2CCC(C(=O)O)CC2)cc1 3156798 PUFHZTAHFAVWOH-UHFFFAOYSA-N 274.404 4.778 0 40 CJAB Cc1ccc2c(c1C)CC[C@@H]1[C@@H]2CC[C@H]2C[C@@H](O)CC[C@@]21C 3846867 NTZXWJQGLARESK-KHDMTIDOSA-N 298.470 4.911 0 40 CJAB CC(C)c1ccc(NC(=O)Nc2cc(F)ccc2F)cc1 6346880 WUIGQUVZEQIEGK-UHFFFAOYSA-N 290.313 4.732 0 40 CJAB Cc1ccc(NC(=O)CCc2ccc(C(C)C)cc2)cc1C 10328943 ZJMMPSUITKSYPJ-UHFFFAOYSA-N 295.426 4.998 0 40 CJAB C[Si](C)(C)c1ccc(Cl)c(C(F)(F)F)c1Cl 196105157 XVHZEYFCJVXCLG-UHFFFAOYSA-N 287.184 4.557 0 40 CJAB CCC[C@@H](C)C(=O)c1ccc(Br)cc1Cl 233272327 SSGCWRHKYHDJPK-MRVPVSSYSA-N 289.600 4.721 0 40 CJAB Cc1cccc(-c2nnc(-c3cccc4ccccc34)o2)c1 1580795 VLEVIOBDMUPMGI-UHFFFAOYSA-N 286.334 4.865 0 40 CJAB biogenic CCCCC[C@H](O)/C=C/C=C/CCCCCCCC(=O)O 3870588 HNICUWMFWZBIFP-WHLLTAFYSA-N 296.451 4.855 0 40 CJAB biogenic,in-vitro Fc1ccccc1CSc1ccc(-c2ccccc2)nn1 4355329 YMMQBHWITNJRIY-UHFFFAOYSA-N 296.370 4.575 0 40 CJAB Cc1ccc(NC(=S)Nc2ccccc2F)cc1Cl 13787006 KSVMAQFKAVGQPN-UHFFFAOYSA-N 294.782 4.596 0 40 CJAB CCc1cc(C(=O)Nc2ccc(C)cc2Cl)sc1C 14861309 MSYBKKHGUABFNK-UHFFFAOYSA-N 293.819 4.833 0 40 CJAB CCCCc1ccc(C(=O)c2ccc(OCC)cc2)cc1 37355136 IGYAQGRHNBLCQS-UHFFFAOYSA-N 282.383 4.659 0 40 CJAB O[C@@H](c1ccc(F)cc1)c1ccc(-c2ccccc2)cc1 40245079 YLQXJVHKKDTJBJ-LJQANCHMSA-N 278.326 4.574 0 40 CJAB Cc1ccc(CCC(=O)c2ccc(F)c(Cl)c2)cc1 43212051 GAAKBAWJTMBESC-UHFFFAOYSA-N 276.738 4.603 0 40 CJAB Cc1ccc([C@H](C)NC(=O)c2cc3ccccc3o2)cc1C 219949113 FFALVKXYCIABOE-AWEZNQCLSA-N 293.366 4.541 0 40 CJAB CCCC[C@H](CC)C(=O)c1cccc(SC)c1 575358484 AWKCHESEQLHXPU-LBPRGKRZSA-N 250.407 4.808 0 40 CJAB O=C(Cc1ccccc1)c1cc(Cl)cc(F)c1Cl 575360773 NXPTWFUEPGPBFD-UHFFFAOYSA-N 283.129 4.558 0 40 CJAB C[C@@H](C=C(c1ccccc1)c1ccccc1)N1CCCCC1 1857794859 ZMLRUMAVTAARHB-SFHVURJKSA-N 291.438 4.993 0 40 CJAB Cc1ccc(N[C@@H]2C[C@H](C)Nc3ccc(C)cc32)cc1 500830 FRYSDRKYEWCWRS-KBXCAEBGSA-N 266.388 4.661 0 40 CJAB Cc1cccc(-c2nc3c(Cl)c(N)c(Cl)cc3o2)c1 570180 JWHYUTAPHXSZBT-UHFFFAOYSA-N 293.153 4.692 0 40 CJAB Cc1cccc(NC(=O)Cc2coc3cc(C)cc(C)c23)c1 1448376 MHKOECPJPYYCNX-UHFFFAOYSA-N 293.366 4.539 0 40 CJAB CCOC(=O)c1c[nH]c(-c2ccccc2)c1-c1ccccc1 2527310 HTSROGFJSMXEFJ-UHFFFAOYSA-N 291.350 4.525 0 40 CJAB CCCSCCCCCCCCCCC(=O)O 4429792 DYEAUFGTJORQGJ-UHFFFAOYSA-N 260.443 4.725 0 40 CJAB Cc1ccc(NC(=O)c2cc3c(s2)CCCCC3)c(C)c1 7914993 FGKJZTNEMAENAR-UHFFFAOYSA-N 299.439 4.886 0 40 CJAB C[C@H](NC(=O)c1ccccc1F)c1ccc(C(C)(C)C)cc1 13675502 UODYEHZMFMIAKG-ZDUSSCGKSA-N 299.389 4.614 0 40 CJAB CC[C@H](C)c1ccccc1NC(=O)Cc1ccccc1C 23116482 TUCDYPZNUQNSKJ-AWEZNQCLSA-N 281.399 4.690 0 40 CJAB Cc1cc(C)c2nc(-c3ccc(N)cc3Cl)sc2c1 73635471 OMPYXZSQOBRMTP-UHFFFAOYSA-N 288.803 4.816 0 40 CJAB CCCOc1ccc(CNc2ccccc2CC)cc1OC 409116871 NGUDFRKGSAWCFQ-UHFFFAOYSA-N 299.414 4.659 0 40 CJAB CC(C)C[C@@H](N)C1(c2cccc(C(F)(F)F)c2)CCC1 1772714918 KPEOEINKHSOIMW-CQSZACIVSA-N 285.353 4.501 0 40 CJAB Cc1ccc(-c2nc3ccc(C)cn3c2NC(C)(C)C)cc1 320369 OQGBVFUFJVLLLQ-UHFFFAOYSA-N 293.414 4.829 0 40 CJAB Cc1ccc(C)c(C(=O)CCc2ccc(Cl)cc2)c1 2517286 ZXAXOZLAGLKGLZ-UHFFFAOYSA-N 272.775 4.772 0 40 CJAB O=C(CCc1cc(F)cc(Cl)c1)C1CCCCC1 2517782 GHDDZNRJSMIPAR-UHFFFAOYSA-N 268.759 4.561 0 40 CJAB O=C(Cc1ccc(Cl)cc1)Nc1cccc2ccccc12 2650791 MFPKXZKAQBIFCO-UHFFFAOYSA-N 295.769 4.674 0 40 CJAB CC(C)C[C@H](C)[C@@H]1CC[C@@H](C)[C@H]1CC[C@@H](C)OC=O 4783311 ZQMZQVXLLNFHIE-JJTUDDRGSA-N 268.441 4.673 0 40 CJAB CCC[C@@H](CCCCCCCCCCC(=O)O)C(C)=O 5313499 GCRHMKCGZJEGOC-INIZCTEOSA-N 284.440 4.977 0 40 CJAB C[C@@H](c1ccccc1)c1cc(C(C)(C)C)ccc1O 6030423 JVJMRLZNFIEHGR-ZDUSSCGKSA-N 254.373 4.842 0 40 CJAB CC(C)c1nc(=S)c2c3c(sc2[nH]1)C[C@@H](C)CC3 13483202 UVTNGIQPPOXRIL-QMMMGPOBSA-N 278.446 4.602 0 40 CJAB Fc1ccc(-c2nc3ccc(Cl)cc3s2)cc1 35076860 PJLUVXYOSJATKT-UHFFFAOYSA-N 263.724 4.756 0 40 CJAB O=C(c1ccc(-c2ccccc2)cc1)c1ccnc(Cl)c1 59189786 SVWNIEJSQQUONV-UHFFFAOYSA-N 293.753 4.633 0 40 CJAB CCCCN1CC=C(c2nc3cc(C(C)C)ccc3o2)CC1 226250940 JWJGMNWTXMIHHG-UHFFFAOYSA-N 298.430 4.840 0 40 CJAB O[C@H](c1ccc2c(c1)oc1ccccc12)c1ccccc1F 226296522 RUXWYYXYVYAKOI-LJQANCHMSA-N 292.309 4.807 0 40 CJAB CC(C)N(C(=O)c1sc2ccccc2c1Cl)C(C)C 3212896 CKKBUKNHDNPCMM-UHFFFAOYSA-N 295.835 4.814 0 40 CJAB c1ccc(-c2[nH]c3ccccc3c2CN2CCCCC2)cc1 5775544 RJDPRWZQUBPYSV-UHFFFAOYSA-N 290.410 4.821 0 40 CJAB CCC[C@]1(C)Nc2ccccc2-c2nc3ccccc3n21 13121876 PVRHIOQTEXYCLW-GOSISDBHSA-N 277.371 4.602 0 40 CJAB CCCOc1cccc(CNc2cc(C)cc(C)c2)c1 19737759 CQNZBBYAZUSSON-UHFFFAOYSA-N 269.388 4.704 0 40 CJAB Fc1ccc([C@H](NCc2ccccc2)c2ccccc2)cc1 20542550 SHARTJMNVZNJBT-HXUWFJFHSA-N 291.369 4.705 0 40 CJAB Cc1n[nH]c2nc3ccccc3c(-c3ccc(Cl)cc3)c12 72314465 LTSACOSOCCHDPV-UHFFFAOYSA-N 293.757 4.740 0 40 CJAB CC[C@@H](C)Sc1nn(-c2ccccc2)c(=S)s1 78835779 GHQUKOWGDCDKAL-SECBINFHSA-N 282.459 4.554 0 40 CJAB Clc1ccc([C@@H]2COc3cc(Cl)ccc3N2)cc1 96531226 AWUUCONTZSVPRM-ZDUSSCGKSA-N 280.154 4.539 0 40 CJAB O=C(C[C@H]1C[C@H]2CC[C@H]1C2)Nc1ccc(Cl)cc1Cl 108899415 QNXWJNSEGNDGBD-GARJFASQSA-N 298.213 4.758 0 40 CJAB CC[C@@H](NC(=O)c1cccs1)c1ccc2c(c1)CCCC2 223021596 LVELGPFOIABTKC-MRXNPFEDSA-N 299.439 4.508 0 40 CJAB CC(C)CCc1ccc(N[C@H](C)c2ccncc2)cc1 539734260 RCGGZQNPMOUSNB-OAHLLOKOSA-N 268.404 4.843 0 40 CJAB Cc1ccc2[nH]c(SCc3ccc(Cl)cc3)nc2c1 274351 PWJYBZWYQPNBKP-UHFFFAOYSA-N 288.803 4.817 0 40 CJAB Cc1ccc(C)c(C(=O)Nc2ccc(C)c(Cl)c2)c1 514604 KTXIBMGKLAIPSL-UHFFFAOYSA-N 273.763 4.518 0 40 CJAB CSCc1ccc(C(=O)Nc2ccc(C(C)C)cc2)cc1 3407235 LVUYRZWBDQBAHD-UHFFFAOYSA-N 299.439 4.925 0 40 CJAB C[n+]1ccccc1/C=C/c1ccc(-c2ccc(Cl)cc2)o1 5002323 NVADSRLUKUWKOF-MDZDMXLPSA-N 296.777 4.595 0 40 CJAB Cl/C(=C\c1ccc(Cl)cc1)c1nc2ccccc2[nH]1 5901515 KKYQBQSAPFVTQK-XFXZXTDPSA-N 289.165 4.953 0 40 CJAB Cc1ccc(NC(=O)Nc2cc(Cl)ccc2C)cc1 6845418 DBWHWIPHLCYYDP-UHFFFAOYSA-N 274.751 4.601 0 40 CJAB CC[C@H](C)[C@H](C(=O)Nc1ccc(F)cc1C)c1ccccc1 7749792 XFTJTYJYTROAOA-UGSOOPFHSA-N 299.389 4.903 0 40 CJAB Cc1cc(N)c2oc(-c3ccc(C(C)C)cc3)nc2c1 70461423 ZWPHIXNYHTVSNP-UHFFFAOYSA-N 266.344 4.509 0 40 CJAB CC(C)CN1CCC[C@@H]1c1cccnc1Oc1ccccc1 72212202 GMHLNBJSJRFYKJ-GOSISDBHSA-N 296.414 4.667 0 40 CJAB Cc1ccc(-c2nc3ccc(C)c(C)c3o2)c(C)c1 73639605 IKUJFJYKWIYGOO-UHFFFAOYSA-N 251.329 4.728 0 40 CJAB CC(C)(C)c1ccc(C(=O)c2cc(F)c(F)cc2F)cc1 95916153 SMXBCVOMGUCEBA-UHFFFAOYSA-N 292.300 4.632 0 40 CJAB C[C@H](Nc1cccc(N2CCCCC2)c1)c1ccccc1F 97212472 SPOSLCYUSKGDRY-HNNXBMFYSA-N 298.405 4.989 0 40 CJAB Cc1cccc(CNC(=S)c2cccc3ccccc23)c1 408571798 GAXSIVYSVVUCBY-UHFFFAOYSA-N 291.419 4.614 0 40 CJAB Cc1ccc(NC(=O)O[C@H]2CCCc3ccccc32)cc1 3371406 YGWJDOZOEFDGSD-KRWDZBQOSA-N 281.355 4.621 0 40 CJAB CC(C)[C@@]12CC[C@@](C)(O1)[C@H](OCc1ccccc1Cl)C2 4110227 QROSGHOKGFFCII-ZACQAIPSSA-N 294.822 4.593 0 40 CJAB CCCC[C@H](CC)C(=O)Nc1ccccc1C(F)(F)F 4691120 JEKYQCMOACNJEH-NSHDSACASA-N 287.325 4.860 0 40 CJAB Cc1ccc2cc3c(nc2c1)N(c1ccc(C)c(C)c1)CC3 6721407 SWSJWSACZWLZKA-UHFFFAOYSA-N 288.394 4.854 0 40 CJAB Cc1ccc(NC(=S)Nc2cc(F)ccc2C)cc1C 6966647 RVSVJBYUYHWIGT-UHFFFAOYSA-N 288.391 4.560 0 40 CJAB Cc1ccc(Oc2ccc(C(F)(F)F)cc2N)cc1C 14629504 DSIYNDFOSHLWLX-UHFFFAOYSA-N 281.277 4.697 0 40 CJAB Cc1ccc(C)c(Oc2ccc(N)c(C(F)(F)F)c2)c1 14630360 SMVNLFNLFDISBB-UHFFFAOYSA-N 281.277 4.697 0 40 CJAB O=C(O)c1ccccc1Sc1ccc(C(F)(F)F)cc1 21984473 CXYQQXOGXPPFGM-UHFFFAOYSA-N 298.285 4.555 0 40 CJAB COc1ccc(-c2nc3ccccc3c(C)c2C)cc1OC 22461311 PPGACSUVHFTGQK-UHFFFAOYSA-N 293.366 4.536 0 40 CJAB COc1cccc([C@H](C)N[C@@H](c2ccccc2)C(C)C)c1 37508209 RPHZNDPOGGRXHY-HNAYVOBHSA-N 283.415 4.743 0 40 CJAB CC(C)c1ccc2oc(-c3ccccc3F)nc2c1 62537343 DSIDITJEJJZHGA-UHFFFAOYSA-N 255.292 4.757 0 40 CJAB O=C(c1cc(Cl)cc(Cl)c1)c1c(F)cccc1F 95916651 IGXUITDBEACZPJ-UHFFFAOYSA-N 287.092 4.503 0 40 CJAB Cc1ccnc(Nc2ccc(OCc3ccccc3)cc2)c1 199715585 JBWBAAPVNZPNLI-UHFFFAOYSA-N 290.366 4.713 0 40 CJAB CSc1ccccc1Nc1nc2ccccc2s1 199811881 USRCGCGQOOEEIC-UHFFFAOYSA-N 272.398 4.762 0 40 CJAB Cc1ccc2cc3cn(-c4ccc(Cl)cc4)nc3nc2c1 360804 HBHHIQQVCGBLTD-UHFFFAOYSA-N 293.757 4.536 0 40 CJAB Clc1cc2nc(-c3cccnc3Cl)[nH]c2cc1Cl 1383354 JXPSPHGWFXMOCY-UHFFFAOYSA-N 298.560 4.585 0 40 CJAB CCCC[C@@H](CC)CNC(=S)Nc1ccc(Cl)cc1 6264582 MQYDLYNGRVLMFJ-GFCCVEGCSA-N 298.883 4.843 0 40 CJAB FC(F)(F)c1ccccc1CNC1CCCCCCC1 7523494 BBIIMKLRSCIZCX-UHFFFAOYSA-N 285.353 4.908 0 40 CJAB Cc1ccccc1C(=O)N[C@@H](c1ccccc1)C(C)(C)C 40088004 YBIHOFBDWKDSJP-KRWDZBQOSA-N 281.399 4.512 0 40 CJAB Cc1ccc(-c2nnc(-c3ccc(C)c(C)c3)o2)cc1C 73634394 BPMPOURFEGPHHG-UHFFFAOYSA-N 278.355 4.637 0 40 CJAB Cc1cccc(C)c1Nc1nc2ccccc2s1 336406 BCQAXSNWOZRUNC-UHFFFAOYSA-N 254.358 4.657 0 40 CJAB CC(C)CC(=O)O[C@H]1CCCC[C@H]1C1CCCCC1 1608744 DXAZFEAMBMPRFO-HOTGVXAUSA-N 266.425 4.715 0 40 CJAB Fc1ccc(-c2nc(Cl)c3ccc(Cl)cc3n2)cc1 2527421 RWGQLOFTQOEPGM-UHFFFAOYSA-N 293.128 4.743 0 40 CJAB Nc1ccc(OCCC2CCCCC2)cc1C(F)(F)F 14630288 ZKYJQVCHRDGZHK-UHFFFAOYSA-N 287.325 4.637 0 40 CJAB c1ccc(-c2cc3ccccc3nc2N2CCCC2)cc1 36378224 JXNGQOOWZKLJKQ-UHFFFAOYSA-N 274.367 4.502 0 40 CJAB CC[C@@H](C)C(=O)c1ccc(Oc2ccccc2)cc1 37354507 DZZOJWYDSAKRTB-CYBMUJFWSA-N 254.329 4.708 0 40 CJAB CCCCCCOc1ccc(C(=O)c2ncccc2C)cc1 45028687 DUMQJDZHXITPLT-UHFFFAOYSA-N 297.398 4.580 0 40 CJAB CCCC[C@H](CC)CNC(=O)c1ccc(C)cc1Cl 225004245 OQFUBMWKMAADOP-ZDUSSCGKSA-N 281.827 4.595 0 40 CJAB CCNc1ccc(-c2nc3cc(Cl)ccc3o2)cc1 226284616 PHBFEIWPPPALSO-UHFFFAOYSA-N 272.735 4.580 0 40 CJAB Cc1cc(C)cc(C(=O)CCc2cccc(Cl)c2)c1 2517238 LPBICGCKERRRMC-UHFFFAOYSA-N 272.775 4.772 0 40 CJAB Cc1ccc(C)c(CCC(=O)c2ccc(F)c(Cl)c2)c1 2517552 MCYPVZSDNUPQDR-UHFFFAOYSA-N 290.765 4.911 0 40 CJAB CCOC(=O)/C=C(/C)[C@H](F)CC[C@@H](C)CCC=C(C)C 5574209 OTKIGOQOBINIIB-HFFAAAOLSA-N 284.415 4.997 0 40 CJAB CCC(=O)N1c2ccccc2Sc2ccc(Cl)cc21 11638283 PTZQXVCMQJFRIW-UHFFFAOYSA-N 289.787 4.879 0 40 CJAB Clc1ccccc1/C=C/c1nnc(-c2cccs2)o1 12290016 GKNDEPSMZWIOAG-BQYQJAHWSA-N 288.759 4.622 0 40 CJAB Cc1ccc(C)c(O[C@@H](C)c2nc3ccc(C)cc3[nH]2)c1 15833596 BPHOVEBWQOGXCI-AWEZNQCLSA-N 280.371 4.628 0 40 CJAB O=C(Nc1ccc(Cl)cc1)N1CCC[C@H]2CCCC[C@H]21 16428344 XQFLKWWXKBZLOJ-IUODEOHRSA-N 292.810 4.527 0 40 CJAB Cc1ccc(NC(=O)Nc2ccc(F)cc2C)cc1Cl 18180797 HACOVFJWSMXHRK-UHFFFAOYSA-N 292.741 4.740 0 40 CJAB CN[C@H](C)CC12C[C@@H]3CC(C[C@@H](C3)C1)[C@@H]2c1ccccc1 31880295 HMQZDEVWTFIVEX-QVHGZEKWSA-N 283.459 4.595 0 40 CJAB Cc1ccccc1C(=O)N[C@H](C)c1cccc2ccccc12 36735481 KHDFCIXDDKWNFL-OAHLLOKOSA-N 289.378 4.639 0 40 CJAB CCN1CCCC[C@H]1c1cccnc1Sc1ccccc1 72217678 HQBCCYGNHLEKJG-KRWDZBQOSA-N 298.455 4.780 0 40 CJAB Cc1cccc(-c2nc3cccc4cccc([nH]2)c43)c1 169972921 CVPORHVSRUHUGQ-UHFFFAOYSA-N 258.324 4.692 0 40 CJAB CC1(C)C(C(=O)Nc2cc(Cl)cc(Cl)c2)C1(C)C 126447 CWWYZQRRNNZWDV-UHFFFAOYSA-N 286.202 4.614 0 40 CJAB CCCCC(=O)O[C@H]1CCCC[C@@H]1C1CCCCC1 1608742 CBHVYGKSGYRLRN-CVEARBPZSA-N 266.425 4.859 0 40 CJAB CCC/N=c1\cc(-c2ccccc2)oc2ccc(C)cc12 1916625 IETKOJLHXZTZHE-LVZFUZTISA-N 277.367 4.719 0 40 CJAB CCCCC1CCC(C(=O)Nc2ccc(C)cc2)CC1 3208345 MXNYPUCMSOHCJV-UHFFFAOYSA-N 273.420 4.930 0 40 CJAB Cc1ccc([C@@H]2CC(=O)Nc3ccc4ccccc4c32)cc1 4910974 KVVSPOKQLZPQAX-KRWDZBQOSA-N 287.362 4.622 0 40 CJAB Cc1cc(C)c(NC(=O)CSc2ccccc2C)c(C)c1 12787547 ULEGDDYXMFVFQC-UHFFFAOYSA-N 299.439 4.651 0 40 CJAB Cc1ccc2oc(-c3cc(Cl)cc(Cl)c3N)nc2c1 37746478 DUXKUXALGUWJTB-UHFFFAOYSA-N 293.153 4.692 0 40 CJAB CCCCCc1ccc(C(=O)c2ccc(F)c(F)c2)cc1 43210218 NZPSXTBCWOGQDT-UHFFFAOYSA-N 288.337 4.929 0 40 CJAB Cc1ccc(NC(=O)Nc2ccc(F)c(Cl)c2)cc1C 51354169 MVHMRHFMBPTKPG-UHFFFAOYSA-N 292.741 4.740 0 40 CJAB Cc1c(F)cccc1NC(=O)Nc1cccc(Cl)c1C 51354551 NCTZYCCDXYYKPC-UHFFFAOYSA-N 292.741 4.740 0 40 CJAB Cc1cc(C(=O)c2ccc(F)c(Cl)c2)ccc1Cl 95916501 HGHZPIPAFYNKRF-UHFFFAOYSA-N 283.129 4.672 0 40 CJAB O=C(c1ccccc1)[C@H]1CC[C@@H](C(=O)c2ccccc2)CC1 100590394 GTXZAUIOHMLNKP-IYARVYRRSA-N 292.378 4.559 0 40 CJAB Cc1sc2ncnc(NCCC3=CCCCC3)c2c1C 215459 SDKPXCQAVOANOW-UHFFFAOYSA-N 287.432 4.611 0 40 CJAB COc1ccc2ccccc2c1CNc1ccc(C)cc1 479283 QHAYIRPJILTVOV-UHFFFAOYSA-N 277.367 4.769 0 40 CJAB CC[C@H](C)c1ccccc1NC(=O)c1cccnc1Cl 569058 ISLQOFLBOBIKOF-NSHDSACASA-N 288.778 4.501 0 40 CJAB CCCCC1(CC)COC(c2ccccc2Cl)OC1 1622027 RXOZBSPYUOOZCQ-UHFFFAOYSA-N 282.811 4.972 0 40 CJAB Oc1ccc(-c2nc3cc(C(F)(F)F)ccc3s2)cc1 1663736 JFDRLDCIZJRMON-UHFFFAOYSA-N 295.285 4.688 0 40 CJAB Cc1cccc(CCC(=O)c2ccccc2Cl)c1C 2517449 AHYNJYMFNIRQGJ-UHFFFAOYSA-N 272.775 4.772 0 40 CJAB Fc1c(NCc2ccccc2)ccc(C(F)(F)F)c1F 2540131 KOUXEXPIVJUPHW-UHFFFAOYSA-N 287.231 4.596 0 40 CJAB C[C@@H](CN1CCC(Cc2ccccc2)CC1)c1ccccc1 4695094 UFQCZSZYMGXFQP-SFHVURJKSA-N 293.454 4.745 0 40 CJAB O=C(Nc1ccc(F)cc1Cl)c1ccc2ccccc2c1 5679616 VSNUTUHQFBCMDR-UHFFFAOYSA-N 299.732 4.885 0 40 CJAB CC1(C)C(C(=O)Nc2ccc(Cl)c(Cl)c2)C1(C)C 5727655 HZDYCOZRYHJKLL-UHFFFAOYSA-N 286.202 4.614 0 40 CJAB S=c1nc(/C=C/c2ccc(Cl)cc2Cl)cc[nH]1 12956323 BLYBSEJBRFZUQA-DUXPYHPUSA-N 283.183 4.616 0 40 CJAB c1ccc2c(-c3ccnc4nc5ccccc5n34)cccc2c1 13637089 WSQLJXWDZWHQOD-UHFFFAOYSA-N 295.345 4.703 0 40 CJAB CC(C)(C)C(=O)Nc1ccc2c(c1)oc1ccccc12 14258491 WMGBYCABAUPEMX-UHFFFAOYSA-N 267.328 4.571 0 40 CJAB O=C(Nc1ccccc1Cl)NC1CCCCCCC1 15934161 JGFUXOGRZSPFDX-UHFFFAOYSA-N 280.799 4.574 0 40 CJAB CCc1ccc(NC(=S)N[C@@H](C)c2ccccc2C)cc1 16241036 WXGDIEFWCDVKAF-AWEZNQCLSA-N 298.455 4.605 0 40 CJAB Cc1cc(C)c(-c2csc(-c3ccncc3)n2)cc1C 23623078 AAJGXRBHVPKWEC-UHFFFAOYSA-N 280.396 4.797 0 40 CJAB CNc1ccc(C23CC4CC(CC(C4)C2)C3)cc1C 226303016 VQWJRJYQFFQHLX-UHFFFAOYSA-N 255.405 4.505 0 40 CJAB CN(C)c1ccc(-c2nc3ccccc3s2)c(Cl)c1 1764035 JHQLOYGUHJTMEY-UHFFFAOYSA-N 288.803 4.683 0 40 CJAB CC(C)c1ccc(S[C@H](C(=O)O)c2ccccc2)cc1 11956014 WXOIHKXGGSBFKT-INIZCTEOSA-N 286.396 4.728 0 40 CJAB CC(C)=C[C@@H]1[C@H](C(=O)Nc2c(C)cc(C)cc2C)C1(C)C 32843288 SQEGRNPHBQVUJX-HZPDHXFCSA-N 285.431 4.789 0 40 CJAB CC(C)c1ccc([C@@H](O)c2ccccc2Cl)cc1 38078392 SRHFRCQNJMFMDP-MRXNPFEDSA-N 260.764 4.545 0 40 CJAB Cc1cccc(C(C)C)c1NC(=O)N1CCCC[C@@H]1C 40526107 NIGHDUDQMIZBJR-AWEZNQCLSA-N 274.408 4.525 0 40 CJAB CC(Br)=C(c1ccccc1)c1ccccc1 67319136 JUEBDJZEVFVZKZ-UHFFFAOYSA-N 273.173 4.861 0 40 CJAB Cc1cc(NC(=S)Nc2c(C)cccc2C)ccc1F 71326112 DQTRAKWPSAVSET-UHFFFAOYSA-N 288.391 4.560 0 40 CJAB Nc1ccccc1-c1nc(-c2ccc3c(c2)CCC3)cs1 71817789 MKMMZNAZGVYMCL-UHFFFAOYSA-N 292.407 4.548 0 40 CJAB CC(C)N1CCCC[C@@H]1c1cccnc1Nc1ccccc1 72214158 VWLCCHAYNCILRS-GOSISDBHSA-N 295.430 4.761 0 40 CJAB CCc1ccc(NC(=S)N(CC)c2cccc(C)c2)cc1 72332217 FQUCSPBZSPOKOW-UHFFFAOYSA-N 298.455 4.781 0 40 CJAB Cc1ccnc(Nc2ccc(Oc3ccccc3)cc2)c1 199720048 FMAOMSGQKMUMKX-UHFFFAOYSA-N 276.339 4.926 0 40 CJAB Cc1ccc(C(=O)N[C@@H](CC(C)C)c2ccccc2)c(C)c1 225821560 SDBIRHFIHACWDA-IBGZPJMESA-N 295.426 4.821 0 40 CJAB CCNc1cc(C)c2oc(-c3ccccc3Cl)nc2c1 226283072 DIAFIKANYIYZMR-UHFFFAOYSA-N 286.762 4.888 0 40 CJAB CCC[C@H](C)C(=O)c1cc(OC(F)(F)F)ccc1Cl 575361484 JUINAZLABSUAHO-QMMMGPOBSA-N 294.700 4.858 0 40 CJAB Cc1ccc(NC(=O)c2cc3ccccc3o2)cc1Cl 282072 CHYWRKKLJPUBQO-UHFFFAOYSA-N 285.730 4.647 0 40 CJAB C[C@@]1(C(=O)Nc2ccc(Cl)c(Cl)c2)C[C@@H]2C=C[C@H]1C2 478737 FYDCSLSOQWVTQG-HFBDOXOYSA-N 296.197 4.534 0 40 CJAB ClC1(Cl)C[C@@H]1CSc1nc2ccccc2s1 549229 IVEMYQUDGVGMAQ-SSDOTTSWSA-N 290.240 4.582 0 40 CJAB Cc1cc2c(cn1)/C(=C/c1ccccc1)c1ccccc1-2 1322402 ABDZGGVFJYHTBS-XDHOZWIPSA-N 269.347 4.959 0 40 CJAB Cc1c(C(=O)Nc2cccc(Cl)c2)oc2ccccc12 5697422 YNHFYFBIWMLRTI-UHFFFAOYSA-N 285.730 4.647 0 40 CJAB Cc1cc(NCc2ccccc2F)ccc1Br 19908159 SHXZXIWEJYLHJU-UHFFFAOYSA-N 294.167 4.509 0 40 CJAB O[C@@H](c1ccccc1Cl)c1ccc2c3c(cccc13)CC2 158855007 XYWHWBKFGSQNKT-LJQANCHMSA-N 294.781 4.674 0 40 CJAB CC(C)CC(=O)c1cccc(OCc2cccc(F)c2)c1 575242957 ZMNJOJSQAZXNEZ-UHFFFAOYSA-N 286.346 4.634 0 40 CJAB CCCCCCc1ccc(C(=O)C(F)(F)Cl)cc1 575243108 QKDHEEIIYUKTKO-UHFFFAOYSA-N 274.738 4.824 0 40 CJAB FC(F)c1c[nH]c2c(OCc3ccccc3)cccc12 575629016 IDMINPGLTXKRHR-UHFFFAOYSA-N 273.282 4.685 0 40 CJAB Cc1ccc(NC(=O)C2[C@H]3CCC=CCC[C@@H]23)cc1Cl 382081 CJWFIZGMZALGLI-MZBDJJRSSA-N 289.806 4.579 0 40 CJAB CC(C)(Cn1cccc1)SCc1ccc(Cl)cc1 1388478 FCFBTDVRCHDRLO-UHFFFAOYSA-N 279.836 4.854 0 40 CJAB Clc1ccc(-c2cc(-c3ccccc3)on2)cc1 1870249 PUSQABHGLQMVTM-UHFFFAOYSA-N 255.704 4.662 0 40 CJAB CC[C@H](O)CCCCCCCCCCCCC(=O)O 14454656 KBDZCYDPGRYCRM-HNNXBMFYSA-N 272.429 4.523 0 40 CJAB in-vitro Cc1cc(F)ccc1C(=O)Nc1ccc2ccccc2c1 33742107 SOVFMJAVPZFTSX-UHFFFAOYSA-N 279.314 4.540 0 40 CJAB CCCCC/C=C/C/C=C/C/C=C/CCC(=O)O 33820298 SBIXFICRPNNLIR-YHTMAJSVSA-N 250.382 4.880 0 40 CJAB Cc1ccc(NC(=O)Nc2ccc(C)c(C)c2)c(C)c1 51354132 DCPYWPJUBJZTGV-UHFFFAOYSA-N 268.360 4.564 0 40 CJAB CC[C@@H]1CCCN(Cc2ccc(Cl)c3cccnc23)C1 59403265 OBASZRNAXGXBFF-CYBMUJFWSA-N 288.822 4.510 0 40 CJAB O=C1S/C(=C\Nc2ccc(Cl)cc2)c2ccccc21 100401444 OHIPCWOCOLPVHP-ZROIWOOFSA-N 287.771 4.638 0 40 CJAB CCC[C@@H](C)C(=O)c1ccc(C(F)(F)F)cc1Cl 575361521 OPFMESRKARYIBP-MRVPVSSYSA-N 278.701 4.978 0 40 CJAB Cc1ccccc1N1COc2ccc3ccccc3c2C1 141028 BSNBGBHRLOQYIQ-UHFFFAOYSA-N 275.351 4.505 0 40 CJAB CCCCn1c(-c2cccs2)nc2ccccc21 1926922 YNDUYFQAJSAFSP-UHFFFAOYSA-N 256.374 4.565 0 40 CJAB Cc1ccc(SC(F)(F)[C@H](F)C(F)(F)F)cc1 2540346 KKVIWURNVWFMKO-MRVPVSSYSA-N 274.229 4.580 0 40 CJAB CC[C@H](C)c1ccc(Oc2ccc(C)cc2N)cc1 14629642 DLFSEMACMMKOEY-ZDUSSCGKSA-N 255.361 4.883 0 40 CJAB O=C(Nc1ccc(SC2CCCC2)cc1)c1ccco1 30183793 MEJCKZTURUPQCY-UHFFFAOYSA-N 287.384 4.567 0 40 CJAB Cc1cc(N)c2oc(-c3cc(Cl)cc(Cl)c3)nc2c1 70461433 FNOJNEHSNSCTCG-UHFFFAOYSA-N 293.153 4.692 0 40 CJAB Cc1cc(C)c(NC(=O)C[C@H]2C[C@H]3CC[C@H]2C3)c(Cl)c1 104871092 OVJNBUIHSNYDIE-MELADBBJSA-N 291.822 4.722 0 40 CJAB Cc1ccccc1-c1nc2cccc3cccc([nH]1)c32 169972923 FUWLRFWLIYXSCU-UHFFFAOYSA-N 258.324 4.692 0 40 CJAB O=C(/C=C/c1ccc(F)cc1)Nc1cccc2ccccc12 45989 BAHNSUQRSUBLJP-JLHYYAGUSA-N 291.325 4.631 0 40 CJAB Cc1ccc(C(C)C)c(OC(=O)c2ccccc2Cl)c1 362148 ZYOXJLNOFRBVPF-UHFFFAOYSA-N 288.774 4.991 0 40 CJAB Cc1cc(Sc2ccccc2)nc2ccccc12 1628078 KDCWPVPYIKQBAR-UHFFFAOYSA-N 251.354 4.694 0 40 CJAB CCCCc1ccc(NC(=O)c2ccc(CC)cc2)cc1 3848674 VVGDWMWGBOYIQE-UHFFFAOYSA-N 281.399 4.844 0 40 CJAB biogenic C[C@H]1CC[C@](C)(COC(=S)Nc2ccccc2)C1(C)C 4235358 WSCQPJOIYBRJQZ-SUMWQHHRSA-N 291.460 4.862 0 40 CJAB biogenic CCc1cccc(NC(=S)Nc2ccc(F)cc2C)c1 7373244 PAZFGVANPHJFSE-UHFFFAOYSA-N 288.391 4.505 0 40 CJAB O=C(Nc1cccc2ccccc12)N1CCCCCCC1 11003913 QWUXRHCFOJFXKY-UHFFFAOYSA-N 282.387 4.638 0 40 CJAB Fc1ccc(CSc2ccc3ccccc3n2)cc1 35655312 KYIRGUUBVGMEKU-UHFFFAOYSA-N 269.344 4.666 0 40 CJAB Cc1ccc(C)c(Oc2cccc(Cl)c2C=O)c1C 36962335 MNXMXTVFYFHNIZ-UHFFFAOYSA-N 274.747 4.870 0 40 CJAB in-vitro CCCCc1ccc(-c2csc(Br)n2)cc1 41485982 FTXMCVRWUMXNIK-UHFFFAOYSA-N 296.233 4.915 0 40 CJAB CC[C@@H](C)c1cc(Cl)ccc1OCC[C@@H]1CCCCN1 42771105 ZVZXJNHMODAXGT-HIFRSBDPSA-N 295.854 4.765 0 40 CJAB CC(C)c1ccccc1NC(=O)C=C1CCCCC1 48374193 RNBGBKKEZSXSMJ-UHFFFAOYSA-N 257.377 4.639 0 40 CJAB C[C@H]1CN(Cc2cc(-c3cccs3)on2)c2ccccc21 61071549 QUGMCJFYADNKNB-LBPRGKRZSA-N 296.395 4.527 0 40 CJAB CCCCCCOc1cc(F)cc(C(=O)C(F)(F)F)c1 95732800 HJGRFZXBNXQCQU-UHFFFAOYSA-N 292.272 4.530 0 40 CJAB Fc1ccc(CSc2ccccc2)c(Cl)c1 95733159 LWTYTSSXKMWQNT-UHFFFAOYSA-N 252.741 4.771 0 40 CJAB CC1=C(C)[C@@]2(C)[C@@]1(C)[C@@]1(C)N=NN(c3ccccc3)[C@]21C 104279832 SASJXELBNDHQAJ-WNRNVDISSA-N 281.403 4.767 0 40 CJAB CC[C@@H](C)C(=O)c1ccc(OCc2ccccc2)cc1C 382683438 CQKWUFXQJXRNPY-CQSZACIVSA-N 282.383 4.803 0 40 CJAB Cc1c(CNCc2ccoc2)sc2c(Cl)cccc12 549722810 XPOVZNJUCCQWGK-UHFFFAOYSA-N 291.803 4.746 0 40 CJAB Cc1cc2nc(SCc3ccccc3F)[nH]c2cc1C 94959 ICGPQYGGQJRCAF-UHFFFAOYSA-N 286.375 4.611 0 40 CJAB O=C(c1ccc(Cl)cc1)c1cc2cc(Cl)ccc2o1 150562 YRFXULOAHUQWOG-UHFFFAOYSA-N 291.133 4.971 0 40 CJAB CC(C)c1cc(Cl)cc(C(C)C)c1OCCCN(C)C 1734061 FCZMAXIXKHNUSI-UHFFFAOYSA-N 297.870 4.917 0 40 CJAB O=C(c1cc(Cl)ccc1Cl)C1CCCCC1 2514427 GPPSWAKBDAMWOW-UHFFFAOYSA-N 257.160 4.756 0 40 CJAB Cc1cccc(CCC(=O)c2cccc(C)c2C)c1C 2517440 PUFCVMPLUORDTE-UHFFFAOYSA-N 266.384 4.736 0 40 CJAB Cc1ccc2cc(-c3ccccc3)c(Cl)nc2c1 2577922 UXEPEEALYXYHAE-UHFFFAOYSA-N 253.732 4.864 0 40 CJAB CCCCc1ccc(-c2ccc(Br)cc2)nc1 3108581 YHEMLKSKGNAPSO-UHFFFAOYSA-N 290.204 4.854 0 40 CJAB Clc1cc(Cl)cc(-c2nc3ccccc3[nH]2)c1 5387692 SJLMMSAOOVIRJL-UHFFFAOYSA-N 263.127 4.537 0 40 CJAB CC(C)(C)c1ccc(NC(=O)c2cccc(Cl)c2)cc1 6214407 RGXOTJNUXGBEQS-UHFFFAOYSA-N 287.790 4.890 0 40 CJAB CCc1cccc(C)c1NC(=S)N[C@@H](C)c1ccccc1 6944464 ZAYLQLFIMOYQRZ-AWEZNQCLSA-N 298.455 4.605 0 40 CJAB CSc1cccc(NC(=O)NC2CCCCCCC2)c1 13320121 WXHQKJPMWJWRBS-UHFFFAOYSA-N 292.448 4.643 0 40 CJAB CCc1ccc(O[C@H](C)c2nc3c(C)cccc3[nH]2)cc1 16903924 HSWHFGGCMSMEQR-CYBMUJFWSA-N 280.371 4.574 0 40 CJAB CCCCC/C=C\C[C@@H](O)/C=C/CCCCCCC(=O)O 33954989 XUDNDTZOWNNWHA-HLGVZOAESA-N 296.451 4.855 0 40 CJAB biogenic,in-vitro FC(F)C(F)(F)Oc1ccc(-c2ccccc2)cc1 34515723 GVGJKEPWOWWQEO-UHFFFAOYSA-N 270.225 4.590 0 40 CJAB O=C(c1ccc(Cl)cc1)c1cccc2ccccc12 37357941 XZUMSVDKXOELLE-UHFFFAOYSA-N 266.727 4.724 0 40 CJAB Cc1sc(-c2ccccc2)nc1-c1ccc(F)cc1 54362798 KYQVICKOBKXNFC-UHFFFAOYSA-N 269.344 4.925 0 40 CJAB Cc1cc(C)c2nc(-c3cccc(F)c3)sc2c1 73635556 USXBOIAYHOXPCG-UHFFFAOYSA-N 257.333 4.719 0 40 CJAB c1ccc2c(c1)[C@@H]1C[C@H]2[C@]23c4ccccc4[C@]12[C@@H]1CC[C@@H]3C1 101003352 MATXMGFDIWALFI-LUCNKMONSA-N 284.402 4.890 0 40 CJAB O=C(CCC1CCCC1)c1ccc2ccccc2c1 165274554 CGEHZEFOYNYRCZ-UHFFFAOYSA-N 252.357 4.993 0 40 CJAB CCc1ccc(CSc2nccn2-c2ccccc2)cc1 1389979 IUNURSMEOCMLOG-UHFFFAOYSA-N 294.423 4.727 0 40 CJAB c1ccc(CC(Cc2ccccc2)c2cccnc2)cc1 1675506 RKZUKOWEAGWWFX-UHFFFAOYSA-N 273.379 4.651 0 40 CJAB O=C(CCc1ccc(F)cc1)c1ccc(C(F)(F)F)cc1 2517401 JGNCFKZTBYMDDU-UHFFFAOYSA-N 296.263 4.660 0 40 CJAB CCN1CC[C@@H](CC(c2ccccc2)c2ccccc2)C1 4537349 WWDKBDJJPJAEBJ-KRWDZBQOSA-N 279.427 4.550 0 40 CJAB Cc1cc(Oc2ccc(Cc3ccccc3)cc2)ccc1N 14630883 YNAGULVLPSIUGJ-UHFFFAOYSA-N 289.378 4.960 0 40 CJAB CC(C)c1ccc(-c2cc(-c3ccccc3)nc(N)n2)cc1 71978206 WIVRIHLQYSCYMM-UHFFFAOYSA-N 289.382 4.516 0 40 CJAB CC(C)CCOc1ccc(C(=O)C(F)(F)F)cc1Cl 95732852 BKGVIALTVVMIEL-UHFFFAOYSA-N 294.700 4.510 0 40 CJAB CCCCCC[C@@H](C)NC(=O)Nc1ccc(C)c(F)c1 13320207 NXPLFZHRRDYNHA-CYBMUJFWSA-N 280.387 4.615 0 40 CJAB C[C@@H]1CCC[C@H](NC(=O)c2ccc(-c3ccccc3)o2)[C@@H]1C 13941880 PEVCRSCXYSGEJZ-FMKPAKJESA-N 297.398 4.501 0 40 CJAB CC(=O)c1ccc(Oc2ccc(C(C)C)cc2)cc1 19992142 AIYPFUZUKLFFRO-UHFFFAOYSA-N 254.329 4.805 0 40 CJAB Clc1cccc(COc2ccc(Br)cc2)c1 21014394 CDCAAPDUEZNNCV-UHFFFAOYSA-N 297.579 4.682 0 40 CJAB CCCCN1CCCC[C@@H]1c1ccc(SCC)nc1 72217145 MGCHODOWXMHEAG-OAHLLOKOSA-N 278.465 4.521 0 40 CJAB Cc1ccc(-c2cc(Cl)nc(-c3ccc(F)cc3)n2)cc1 78401203 TYOXKLTXCFTOOW-UHFFFAOYSA-N 298.748 4.912 0 40 CJAB Fc1ccc(CSc2ccc(F)c(Cl)c2)cc1 95733296 AYKFLQQJROLVTF-UHFFFAOYSA-N 270.731 4.911 0 40 CJAB Cc1ccc(-c2nc3cccc(C)n3c2NC(C)(C)C)cc1 320160 XXNHPJNPQRMQHI-UHFFFAOYSA-N 293.414 4.829 0 40 CJAB O=C(O)CCCCC=C(c1ccccc1)c1ccccc1 1581706 DKGSOSXANWHAIH-UHFFFAOYSA-N 280.367 4.763 0 40 CJAB CC(C)c1ccc(O)c(Cc2cc(C(C)C)ccc2O)c1 1600645 NMVTULNXHBZVPR-UHFFFAOYSA-N 284.399 4.935 0 40 CJAB CCCC[C@H](CC)Cn1c(=O)cc(C)c2ccccc21 1665059 QTTHFMXEHKXGGH-HNNXBMFYSA-N 271.404 4.526 0 40 CJAB Cc1cccc(C)c1CCC(=O)c1ccc(Cl)cc1F 2517613 FAJGWFIQZCHVMI-UHFFFAOYSA-N 290.765 4.911 0 40 CJAB Cc1ccc(Nc2nc(C)nc3c2oc2ccccc23)cc1 3680518 VSAZGGQQQWKUPI-UHFFFAOYSA-N 289.338 4.736 0 40 CJAB C[C@H](Oc1ccccc1Cl)n1ccc2c1CCCC2 5672220 SDUACTMKEGCDAZ-LBPRGKRZSA-N 275.779 4.618 0 40 CJAB CCCCCCOc1c(Cl)cc(C=O)cc1Cl 6050886 AZOBKTMGHKFNQH-UHFFFAOYSA-N 275.175 4.765 0 40 CJAB Cc1cc(C(F)F)c2c(C3CC3)nn(-c3ccccc3)c2n1 17024710 GZPSCEAJURGKEM-UHFFFAOYSA-N 299.324 4.544 0 40 CJAB COc1cccc([C@@H](C)N[C@H](c2ccccc2)C(C)C)c1 37508210 RPHZNDPOGGRXHY-BEFAXECRSA-N 283.415 4.743 0 40 CJAB Cc1ccccc1-c1nc2c(ccc3ccccc32)o1 73639762 BOPYGWNAPOTTII-UHFFFAOYSA-N 259.308 4.956 0 40 CJAB CCCCN(Cc1ccc(Cl)nc1)c1ccccc1 81581182 MEXBQHFQKXOXNT-UHFFFAOYSA-N 274.795 4.542 0 40 CJAB CCCCCCOc1ccc(Cl)cc1C(C)=O 110304791 MOSNUTJVUMZVFB-UHFFFAOYSA-N 254.757 4.502 0 40 CJAB CCc1ccccc1NC(=O)c1cc2cccc(C)c2o1 148289176 AQVBQDWSYPYGKX-UHFFFAOYSA-N 279.339 4.556 0 40 CJAB CCCC[C@H](CC)CNC(=O)CCc1ccc(C)c(C)c1 225117170 SJRHSLVDZMSONM-KRWDZBQOSA-N 289.463 4.569 0 40 CJAB CCOP(=O)(OCC)/C(F)=C/c1cccc(Cl)c1 329780346 HIZHXGMJTKYWOT-FMIVXFBMSA-N 292.674 4.874 0 40 CJAB FC1(F)CN(Cc2ccccc2)CC/C1=C\c1ccccc1 396138854 QQEHEYSGDFOQOY-QGOAFFKASA-N 299.364 4.611 0 40 CJAB CC(C)c1cc(Br)c2[nH]c(C(C)C)nc2c1 575424279 YDIMCODKBPZSMH-UHFFFAOYSA-N 281.197 4.572 0 40 CJAB Brc1ccc(Sc2ccccc2)cc1 399952 GLXVKUVWFRUQHW-UHFFFAOYSA-N 265.175 4.600 0 40 CJAB c1ccc(-c2csc(NC3CCCCC3)n2)cc1 3331449 OEGKRBXSCXXCAH-UHFFFAOYSA-N 258.390 4.555 0 40 CJAB COc1cccc(-c2nc(C)c(-c3ccccc3)s2)c1 6559231 VXCKEUXKSQIUSL-UHFFFAOYSA-N 281.380 4.794 0 40 CJAB CCCCCOc1ccc(C=O)c(OCCCCC)c1 19075614 WYMPZNJBWMYGIA-UHFFFAOYSA-N 278.392 4.637 0 40 CJAB Fc1ccc2nccc(Nc3ccc(Cl)cc3)c2c1 32607255 ZIOIQVMWZGHLQE-UHFFFAOYSA-N 272.710 4.771 0 40 CJAB CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)Nc1ccccc1 35193730 HDPFJNHRRLYGLW-NUEKZKHPSA-N 275.392 4.696 0 40 CJAB CC[C@@H](N[C@@H](C)c1ccc(Cl)s1)c1ccncc1 95968430 XFXVLBCNKBTISY-CMPLNLGQSA-N 280.824 4.598 0 40 CJAB S=C(Nc1ccccc1)O[C@@H]1CC[C@@H]2CCCC[C@H]2C1 254735729 UKHKQZCKYSOHDH-OFQRWUPVSA-N 289.444 4.759 0 40 CJAB OC(c1ccccc1)(c1ccccc1)c1cccc(Cl)c1 5515744 SYRDONZIYFYBHS-UHFFFAOYSA-N 294.781 4.624 0 40 CJAB Cc1ccc2[nH]c(S[C@@H](C)c3ccc(F)cc3)nc2c1 6657458 CWFSKHYJTBKLIP-NSHDSACASA-N 286.375 4.864 0 40 CJAB c1cnc2c(CSc3nc4ccccc4o3)cccc2c1 11297075 AOPUMFVNDKFZLH-UHFFFAOYSA-N 292.363 4.668 0 40 CJAB Cc1ccc(C)c(O[C@H](C)c2nc3c(C)cccc3[nH]2)c1 16903915 VUGGAIDAHIIWIY-CQSZACIVSA-N 280.371 4.628 0 40 CJAB CCCC(CCC)C(=O)c1cccc(OC(C)C)c1 229271164 LBHSTWJLKXQUQW-UHFFFAOYSA-N 262.393 4.873 0 40 CJAB CC(C)(C)CC(=O)c1cccc(OC(F)(F)C(F)F)c1 575360630 KCAPFGPAECAQHX-UHFFFAOYSA-N 292.272 4.542 0 40 CJAB O[C@]12CCCCC1=C1CCCC[C@H]1[C@@H](c1ccccc1)O2 517622 JMLICJSSXIMMGU-QRQLOZEOSA-N 284.399 4.507 0 40 CJAB biogenic Cc1cccc(CSc2cccc3cccnc23)c1 1028209 ITYHSNAOBNKVNB-UHFFFAOYSA-N 265.381 4.836 0 40 CJAB CC[C@H](C)n1c(-c2ccccc2)nc2ccccc21 1470636 SLSBNWAZCUZWSL-ZDUSSCGKSA-N 250.345 4.674 0 40 CJAB O=C(COc1cccc2ccccc12)c1cccc(Cl)c1 2624859 XKLJVGVUBBOVCD-UHFFFAOYSA-N 296.753 4.755 0 40 CJAB O=C1[C@H]2CCC[C@@H]1C(c1ccccc1)=C[C@@H]2c1ccccc1 5014804 ZONFECJLZRPDKO-IPMKNSEASA-N 288.390 4.853 0 40 CJAB C[C@H](CC(=O)Nc1cccc2ccccc12)c1ccccc1 5560349 CFYRZOBGSWNUSS-OAHLLOKOSA-N 289.378 4.972 0 40 CJAB C[C@H](CCCCCCCCC(=O)O)c1ccccc1 17299610 BOJGHMZSMNYSRJ-OAHLLOKOSA-N 262.393 4.996 0 40 CJAB CCCOc1ccccc1CNc1ccccc1CC 83514777 JOGPUENCWQRJDC-UHFFFAOYSA-N 269.388 4.650 0 40 CJAB CC1=CC(C)(C)N(C(=O)Nc2ccccc2)c2ccccc21 267859 SJEZBQBUPQBCQW-UHFFFAOYSA-N 292.382 4.921 0 40 CJAB Cc1cccc(C)c1NC(=O)[C@@H](C)SCc1ccccc1 379167 LPGXNQXNTZRNOD-OAHLLOKOSA-N 299.439 4.564 0 40 CJAB S=C(Nc1ccccc1)Sc1ccc(Cl)cc1 1661301 GYDVEUINDWKQLV-UHFFFAOYSA-N 279.817 4.829 0 40 CJAB CCN(CC)CCOc1ccccc1[C@H](C)c1ccccc1 2042915 FDILMWZBXODOPE-QGZVFWFLSA-N 297.442 4.559 0 40 CJAB N[C@@H]1CC[C@H](c2ccc(Cl)c(Cl)c2)c2ccccc21 2387156 SRPXSILJHWNFMK-BDJLRTHQSA-N 292.209 4.919 0 40 CJAB biogenic,world Cc1cc(C)cc(C(=O)CCc2cc(C)ccc2C)c1 2517549 UCQGEVVOCQOXDK-UHFFFAOYSA-N 266.384 4.736 0 40 CJAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)/C=C/c1ccccc1 3845769 XUHLCFAFTMPEKX-GVDLSJHMSA-N 286.415 4.704 0 40 CJAB C[C@@H]1CCCN([C@@H](Cc2ccccc2)c2ccccc2)C1 4777656 AHMBSJNHUWBBTM-XLIONFOSSA-N 279.427 4.702 0 40 CJAB CC(C)(C)c1ccc(NC(=O)c2cc(F)cc(F)c2)cc1 6597748 JFINDWRFJPOPOW-UHFFFAOYSA-N 289.325 4.515 0 40 CJAB Clc1ccc(OCCCCSc2ccccn2)cc1 6757678 VDCQBWMZRNWRGU-UHFFFAOYSA-N 293.819 4.686 0 40 CJAB Cc1cccc(C)c1OCCNc1cccc(Cl)c1C 19737800 PRRAMHNTODWDSA-UHFFFAOYSA-N 289.806 4.756 0 40 CJAB Cc1cc(-c2ccccc2Cl)nc2ccccc12 22461284 QAYUHQURRISBTI-UHFFFAOYSA-N 253.732 4.864 0 40 CJAB COc1ccc(-c2ccccc2C(=O)c2ccccc2)cc1 26897577 KLYMCSFBWURNDM-UHFFFAOYSA-N 288.346 4.593 0 40 CJAB COc1ccc(Cl)cc1CNc1ccc(C)c(Cl)c1 35180032 SFAANRPHMHOSON-UHFFFAOYSA-N 296.197 4.923 0 40 CJAB CC(C)(C)c1ccc2c(c1)N[C@H](c1ccccc1)CO2 96531360 KSAKOZSQNSJZLV-INIZCTEOSA-N 267.372 4.530 0 40 CJAB CC[C@H](NC(=O)c1cc(C)ccc1C)c1ccc(C)cc1C 225097099 GECAEVIMCAWGLZ-IBGZPJMESA-N 295.426 4.801 0 40 CJAB CCN(c1ccccc1)c1c(Cl)cc(N)cc1Cl 226317042 QZHDXBBKPNSSPT-UHFFFAOYSA-N 281.186 4.734 0 40 CJAB c1ccc([C@@H]2CCCCN2c2nc3ccccc3o2)cc1 541234647 ZRQHAILEMUFJBA-INIZCTEOSA-N 278.355 4.559 0 40 CJAB CCSc1ccccc1C(=O)Nc1cc(C)ccc1C 6439974 NPLUEGJPBADXPN-UHFFFAOYSA-N 285.412 4.668 0 40 CJAB CCOc1ccc(-n2c(-c3ccccc3)c[nH]c2=S)cc1 13135530 DZEXPJCQBLAYOC-UHFFFAOYSA-N 296.395 4.601 0 40 CJAB Oc1ccccc1[C@@H]1O[C@H]2CCCC[C@@H]2C2=CCCC[C@H]21 13424793 OHGDLAIDNZPIJH-VVWQDTPRSA-N 284.399 4.749 0 40 CJAB Cc1cccc(NC(=O)C2(c3ccccc3)CCCC2)c1C 29107480 QJPQDHZJYPVMDL-UHFFFAOYSA-N 293.410 4.754 0 40 CJAB c1ccc(C2(N3CCCCC3)CCCCCC2)cc1 29218394 OLMVIGSBFHLRAY-UHFFFAOYSA-N 257.421 4.722 0 40 CJAB in-vitro COc1ccc(Cl)cc1CNc1cc(Cl)ccc1C 35180126 AEHBOSRIQQGUPV-UHFFFAOYSA-N 296.197 4.923 0 40 CJAB Cc1nc2ccccc2nc1Oc1ccc(F)cc1Cl 36393966 DMMKFBMCMKGOAS-UHFFFAOYSA-N 288.709 4.523 0 40 CJAB CCNc1ccc(-c2nc3ccc(C)cc3s2)cc1 75824899 KWUZCAVKPCRJPO-UHFFFAOYSA-N 268.385 4.704 0 40 CJAB Clc1cccc(Cl)c1SCC[C@@H]1CCCCN1 95908623 IOFRYYBJHCPYQO-JTQLQIEISA-N 290.259 4.618 0 40 CJAB O=C(c1cccc(Cl)c1)c1ccc(Cl)cc1Cl 95916611 WHSSRZBPQFWATI-UHFFFAOYSA-N 285.557 4.878 0 40 CJAB Cc1nnc(CS[C@H](C)c2ccc3ccccc3c2)o1 96467802 RNKMGOIVPYXTLP-LLVKDONJSA-N 284.384 4.526 0 40 CJAB CC/C(=C/c1sc2ccc(C)cc2[n+]1CC)SC 343718 LKMHXBCVFAUCNJ-BENRWUELSA-N 278.466 4.631 0 40 CJAB COCn1nc(-c2ccccc2)c2c1[C@H](C(C)C)CC[C@H]2C 387852 RCTXBCQDFZWWAD-ZBFHGGJFSA-N 298.430 4.791 0 40 CJAB C(=C1c2ccccc2-c2ccccc21)c1ccccn1 4115659 WKMNILFJGKLWSI-UHFFFAOYSA-N 255.320 4.651 0 40 CJAB CCc1cc2c(cc1C(C)=O)C(C)(C)[C@H](C)C2(C)C 4683214 CHWCIEYEHJWZHW-GFCCVEGCSA-N 258.405 4.657 0 40 CJAB in-vitro Cc1ccc(C)c(CC(=O)Nc2cccc3ccccc23)c1 10701071 GPUAPRMMMUHUIP-UHFFFAOYSA-N 289.378 4.638 0 40 CJAB Cc1cc(C)c(OC(=O)c2c(C)cc(C)cc2C)c(C)c1 32189364 FAWKUOSTOPFSTA-UHFFFAOYSA-N 282.383 4.756 0 40 CJAB Clc1ccccc1-c1csc2ncnc(Cl)c12 36646088 VDGVCJCXDIKLPW-UHFFFAOYSA-N 281.167 4.665 0 40 CJAB CCN1CCC[C@H]1c1cccnc1SC1CCCCC1 72217293 CKBCQWSLVXSVNN-INIZCTEOSA-N 290.476 4.663 0 40 CJAB Cc1c(Cl)cccc1C(=O)c1ccc(F)c(Cl)c1 95916336 CUUZGUQTQOOKQL-UHFFFAOYSA-N 283.129 4.672 0 40 CJAB Clc1ccc([C@H]2COc3ccc(Cl)cc3N2)cc1 96531178 MQPPDIKQOLTJOZ-CYBMUJFWSA-N 280.154 4.539 0 40 CJAB C[C@@H](CC(=O)c1cc(F)cc(F)c1)CC(C)(C)C 165297139 LARKGPIFXMQAHL-JTQLQIEISA-N 254.320 4.610 0 40 CJAB Cc1ccc(C)c(C(=O)N[C@@H](C)c2cc(C)c(C)cc2C)c1 223497500 LLGYCHARNLTULY-KRWDZBQOSA-N 295.426 4.720 0 40 CJAB O=C(Nc1ccccc1)O[C@@H]1CC[C@H]2CCCC[C@H]2C1 254383157 AQKSTTQBSDNDSO-IJEWVQPXSA-N 273.376 4.594 0 40 CJAB Nc1nc(-c2ccc(Sc3ccccc3)cc2)cs1 273973 UDSGAGSEDJVKAD-UHFFFAOYSA-N 284.409 4.544 0 40 CJAB Cc1c(-c2cccc(Cl)c2)c(=O)oc2ccc(F)cc12 2243266 QOCYAJBXFSZDFZ-UHFFFAOYSA-N 288.705 4.561 0 40 CJAB CSc1ccccc1CCC(=O)c1c(C)cccc1C 2516616 LWDQCPHGCIOWOG-UHFFFAOYSA-N 284.424 4.841 0 40 CJAB Cc1ccc(NC(=S)N[C@H](C)c2cc(C)ccc2C)cc1 6966264 YRUKMHOQSZCYKT-OAHLLOKOSA-N 298.455 4.659 0 40 CJAB Cc1cccc(-n2c(-c3ccccc3)c[nH]c2=S)c1C 13133637 HOFQUIGUGVWJFQ-UHFFFAOYSA-N 280.396 4.819 0 40 CJAB Cc1ccc(NC(=S)NC2CCCCCCC2)c(C)c1 13818542 KEBDMXSBBUCLLB-UHFFFAOYSA-N 290.476 4.703 0 40 CJAB CC1(C)[C@H](O)CC[C@]2(C)[C@H]1CC[C@@]13C=C[C@@](C)(CC[C@H]21)C3 39939850 XGDSLUTYSLVPEK-QWFGBESBSA-N 288.475 4.946 0 40 CJAB CC(C)[C@@H](C)O[C@H](C)c1ccc(Br)cc1 72210015 KWJFSKIYNQUQSV-GHMZBOCLSA-N 271.198 4.571 0 40 CJAB CC[C@H](C)N1c2cc(C)c(C=O)cc2C(C)=CC1(C)C 223183108 CZSRGOMSWFNCIJ-AWEZNQCLSA-N 271.404 4.608 0 40 CJAB O=C(CCCCCl)c1cc(Cl)cc(Cl)c1 382677264 XIFBWOHMYAMGHX-UHFFFAOYSA-N 265.567 4.585 0 40 CJAB CC(=O)CCc1oc2ccccc2c1-c1ccc(C)cc1 201075 AGNNFGDYALLXFP-UHFFFAOYSA-N 278.351 4.930 0 40 CJAB biogenic Cc1ccc2nc(C)cc(Nc3ccc(F)cc3)c2c1 303337 BZTBVXHSMCGKOQ-UHFFFAOYSA-N 266.319 4.734 0 40 CJAB CC(C)(C)c1ccc(CCC(=O)Nc2ccc(F)cc2)cc1 10332729 HRKCSTCUDHTAQI-UHFFFAOYSA-N 299.389 4.695 0 40 CJAB COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C=CC[C@H]12 15204490 HDBRXSVHQAGDAZ-MKXGPGLRSA-N 268.400 4.717 0 40 CJAB in-vitro O=C(Oc1cccc2cccnc12)c1cccc2ccccc12 354466 OPFQKKYZMNBNIY-UHFFFAOYSA-N 299.329 4.607 0 40 CJAB CC[C@H](c1ccc(N)cc1)[C@H](CC)c1ccc(N)cc1 1509135 YORVBACNZYWHKD-QZTJIDSGSA-N 268.404 4.538 0 40 CJAB CCc1cc(C)cc(NC(=O)O[C@H]2CCCC[C@H]2C)c1 1590175 KVTMBEAONBZHPX-CJNGLKHVSA-N 275.392 4.685 0 40 CJAB CCCCc1ccc(NC(=O)c2cccc(Cl)c2)cc1 1909354 OXHWKBYYBGMJTQ-UHFFFAOYSA-N 287.790 4.935 0 40 CJAB C[C@H]1CCCN([C@@H](Cc2ccccc2)c2ccccc2)C1 4777657 AHMBSJNHUWBBTM-PXNSSMCTSA-N 279.427 4.702 0 40 CJAB Cc1cccc(NC(=O)c2oc3c(Cl)cccc3c2C)c1 5558320 BCQBBDSVPATDNM-UHFFFAOYSA-N 299.757 4.955 0 40 CJAB Cc1ccc(C(=O)Nc2c(C)cc(Cl)cc2C)cc1 6283858 HGIZPLMRFLLOAH-UHFFFAOYSA-N 273.763 4.518 0 40 CJAB CCOc1ccc(-c2ccccc2)cc1Br 12138148 OBNHEPSNNZHPDB-UHFFFAOYSA-N 277.161 4.515 0 40 CJAB Cc1cccc(NC(=O)C2(c3cccs3)CCCC2)c1 12157469 JANUXLSYSAXXNS-UHFFFAOYSA-N 285.412 4.507 0 40 CJAB Cc1ccc(Oc2ccc(N)cc2C(F)(F)F)cc1C 14630239 RKZZCCOJDAYAQC-UHFFFAOYSA-N 281.277 4.697 0 40 CJAB Fc1ccc(CNc2cccc(Cl)c2Cl)cc1 20022042 VATBMVVMHJBVIH-UHFFFAOYSA-N 270.134 4.745 0 40 CJAB CC(C)CN1CCC[C@H]1c1cccnc1Oc1ccccc1 72212203 GMHLNBJSJRFYKJ-SFHVURJKSA-N 296.414 4.667 0 40 CJAB CC(C)N1CCCC[C@@H]1c1cccnc1SC(C)(C)C 72217441 AQOOFGUYJQJQQA-OAHLLOKOSA-N 292.492 4.908 0 40 CJAB Cc1ccccc1NCc1nc(-c2cccs2)oc1C 78469040 NXYILKIVDANDAS-UHFFFAOYSA-N 284.384 4.632 0 40 CJAB C[Si](C)(C)C[C@H](c1ccccc1)[C@H](O)c1ccccc1 195767827 QOQLYXJRUDNSAM-QZTJIDSGSA-N 284.475 4.842 0 40 CJAB Cc1ccc2c(c1C)CC[C@@H]1[C@@H]2CC[C@@H]2C[C@H](O)CC[C@@]21C 245239996 NTZXWJQGLARESK-VQDSBOJYSA-N 298.470 4.911 0 40 CJAB CC[C@@H](C)C(=O)c1cc(C(F)(F)F)ccc1Cl 382635408 BIOOIQDXPSXISL-SSDOTTSWSA-N 264.674 4.588 0 40 CJAB CCCCC(=O)O[C@@H](C)COc1ccccc1[C@H](C)CC 1584018 XJRUMOMMBHNSMK-CABCVRRESA-N 292.419 4.701 0 40 CJAB C[C@@H]1C(=O)N(c2ccc3ccccc3c2)[C@@H]1c1ccccc1 2173229 SCUJLUNUPFZCSY-LIRRHRJNSA-N 287.362 4.564 0 40 CJAB Cc1cc2nnc(-c3ccc(Cl)cc3)n2c2ccccc12 2431498 BQTRBGJBUQHVPO-UHFFFAOYSA-N 293.757 4.511 0 40 CJAB CCCC[C@](CCc1ccccc1)(C(=O)O)c1ccccc1 5554066 UJTIMNHOAZVPNL-HXUWFJFHSA-N 296.410 4.832 0 40 CJAB C[C@@H](NC(=O)Nc1ccccc1)c1ccc(C(C)(C)C)cc1 10111736 WQVDUAWAWAZUAO-CQSZACIVSA-N 296.414 4.867 0 40 CJAB CC(C)c1ccc(C(=O)c2cc(Cl)ccc2F)cc1 36819429 MCGBDQHEIUVKOI-UHFFFAOYSA-N 276.738 4.834 0 40 CJAB CNCc1ccccc1Oc1ccc(Cl)c(Cl)c1 38001535 CPHHHCKJXRNBLC-UHFFFAOYSA-N 282.170 4.505 0 40 CJAB CCc1ccccc1C(=O)c1ccc(Cl)c(Cl)c1 43210158 YNRLWWYRIAWLNQ-UHFFFAOYSA-N 279.166 4.787 0 40 CJAB CCSc1ncc(-c2ccccc2)n1-c1ccccc1C 44086662 WBKJBPJVOULZSX-UHFFFAOYSA-N 294.423 4.960 0 40 CJAB Cc1ccc(NC(=O)Nc2ccc(C)c(Cl)c2)cc1F 44845205 IYEJIKJXUMXVAW-UHFFFAOYSA-N 292.741 4.740 0 40 CJAB CCc1ccccc1NC(=O)Nc1cccc(SC)c1 51355992 AKKGVSRMBWNUGY-UHFFFAOYSA-N 286.400 4.615 0 40 CJAB Fc1ccc(-c2nc3cc(Cl)ccc3o2)cc1Cl 57351617 JTZANWJPEIYRGQ-UHFFFAOYSA-N 282.101 4.941 0 40 CJAB Clc1cccc(-c2nc3cc(Cl)ccc3[nH]2)c1 70238360 SSXYSMUBDROCKR-UHFFFAOYSA-N 263.127 4.537 0 40 CJAB COc1ccc2nc(Nc3ccccc3Cl)sc2c1 95082241 JYHQCQFQPJXMEL-UHFFFAOYSA-N 290.775 4.702 0 40 CJAB Cc1cc(C)c(C(=O)Nc2ccccc2C(C)C)cc1C 225643217 HJKSUMCDZRBHTR-UHFFFAOYSA-N 281.399 4.988 0 40 CJAB Cc1ccc(Oc2ccc(C(=O)c3ccco3)cc2)cc1 408617473 CKJDOIAYKHSWIF-UHFFFAOYSA-N 278.307 4.611 0 40 CJAB Clc1ccc2c(Nc3ccccc3)ccnc2c1 171612 GIOODPXVUBAVRK-UHFFFAOYSA-N 254.720 4.632 0 40 CJAB CC[C@@H](Oc1cccc(C)c1)c1nc2ccccc2n1CC 6753145 NKWGFTRHMTUNDK-GOSISDBHSA-N 294.398 4.895 0 40 CJAB Cc1ccc(C)c(NC(=O)CCSCc2ccccc2)c1 7685831 NUMUHSHNRZJODR-UHFFFAOYSA-N 299.439 4.565 0 40 CJAB Cc1ccc(C)c(NC(=O)C2(c3cccs3)CCCC2)c1 12157934 YGKDTPBBFGSUNW-UHFFFAOYSA-N 299.439 4.815 0 40 CJAB COc1ccc(/C=C(\c2ccccc2)c2ccccn2)cc1 16990827 MWVWNPLGTPKVFV-XDJHFCHBSA-N 287.362 4.679 0 40 CJAB CC(C)c1ccccc1NC(=O)CCc1ccccc1F 19162752 ZPHMEPXVLMYMMQ-UHFFFAOYSA-N 285.362 4.520 0 40 CJAB CCc1ccc(O[C@H](C)CNc2cc(C)ccc2C)cc1 19737789 RCAIUMSWYATVTH-MRXNPFEDSA-N 283.415 4.745 0 40 CJAB Clc1cccc(NCCNc2cccc(Cl)c2)c1 34263472 OKPDSJQSGDLGOF-UHFFFAOYSA-N 281.186 4.517 0 40 CJAB O=Cc1ccccc1Oc1ccc(Cl)c(Cl)c1 38001501 PTZUUABVUJNGBF-UHFFFAOYSA-N 267.111 4.598 0 40 CJAB Cc1c(NC(=O)C(C)(C)C)ccc(Cl)c1C(F)(F)F 95469480 DOTFDVJUHLEXJF-UHFFFAOYSA-N 293.716 4.652 0 40 CJAB in-vitro FC(F)(F)c1cc(Br)cc(Cl)c1Cl 100770615 HMRZLMAZFSEQBN-UHFFFAOYSA-N 293.897 4.775 0 40 CJAB O=C(CCc1ccc(Cl)c(Cl)c1)Nc1ccccc1 149019352 MIVDYRWDKIEYFC-UHFFFAOYSA-N 294.181 4.565 0 40 CJAB CCNc1ccc(C23CC4CC(CC(C4)C2)C3)cc1C 226303024 VQTDLGNNNYPHDX-UHFFFAOYSA-N 269.432 4.895 0 40 CJAB Cc1ccc(NC(=O)[C@H]2[C@H](C=C(Cl)Cl)C2(C)C)cc1 41999 CMYPZTCLCLASPK-WCQYABFASA-N 298.213 4.525 0 40 CJAB Oc1ccc(C2(c3cccc(F)c3)CCCCC2)cc1 245742 KPWCFPIJILINCZ-UHFFFAOYSA-N 270.347 4.782 0 40 CJAB CCCc1cc(=O)oc2cc3occ(C(C)(C)C)c3cc12 489509 ALPYLOCGBIFXQW-UHFFFAOYSA-N 284.355 4.789 0 40 CJAB biogenic Cc1cccc(Cn2c(CC(C)(C)C)nc3ccccc32)c1 1447781 USKVZNPQZQMOJJ-UHFFFAOYSA-N 292.426 4.982 0 40 CJAB CC[C@H](OC/C=C\c1ccccc1)c1ccccc1 4726194 IWGINOMDRITGEP-DVESRUBUSA-N 252.357 4.868 0 40 CJAB O=C(NCC1CCCCC1)Nc1cccc2ccccc12 5519017 PEKJDRBMTUDBDJ-UHFFFAOYSA-N 282.387 4.542 0 40 CJAB CCCC(CCC)Oc1ccc(C(F)(F)F)cc1N 8702520 ACPQEKWRJWARIV-UHFFFAOYSA-N 275.314 4.635 0 40 CJAB O=C(Nc1ccc2c(c1)Cc1ccccc1-2)[C@@H]1CC=CCC1 15760654 KTSFVYOMCDJBQV-CQSZACIVSA-N 289.378 4.553 0 40 CJAB C[C@H](N[C@@H](C)c1ccccc1Cl)c1ccc(F)cc1 22150660 VGYSFKNYFNJISQ-RYUDHWBXSA-N 277.770 4.891 0 40 CJAB Fc1cc(F)cc(CSc2ccc(Cl)cc2)c1 165556 ZQWDUEYOFCPZLV-UHFFFAOYSA-N 270.731 4.911 0 40 CJAB CC(C)Nc1c(-c2cccs2)nc2ccc(Cl)cn12 413729 YKOGDIIOFIDCGF-UHFFFAOYSA-N 291.807 4.537 0 40 CJAB CCC[C@H](C)c1ccc2oc(-c3ccc(N)cc3)nc2c1 570195 SPPXMBQZWHWQAC-LBPRGKRZSA-N 280.371 4.981 0 40 CJAB C[C@@H](c1ccccc1)c1cccc(C(C)(C)C)c1O 1086604 XHDJMELISRBCDV-ZDUSSCGKSA-N 254.373 4.842 0 40 CJAB Cc1ccc(NC(=O)Nc2nc3ccc(C)cc3s2)cc1 6204794 DQSIKPCIYPTVKF-UHFFFAOYSA-N 297.383 4.557 0 40 CJAB Cc1ccc(C)c(NC(=O)CCc2ccc(Cl)cc2)c1 10402126 MECCEWSGGDQPJA-UHFFFAOYSA-N 287.790 4.528 0 40 CJAB Cc1cccc(CNc2ccc(OCC(C)C)cc2)c1 19738156 FTHPKOMYGJQKSL-UHFFFAOYSA-N 269.388 4.642 0 40 CJAB Cc1cc(C)c(NC(=O)NCCC2=CCCCC2)c(C)c1 40095820 SYLTXOGNDLCXRP-UHFFFAOYSA-N 286.419 4.624 0 40 CJAB FC(F)(F)c1cc2[nH]cc(Br)c2cc1Cl 40566624 WHKBHMBUQBSAGB-UHFFFAOYSA-N 298.489 4.603 0 40 CJAB C[C@H]1Cc2ccccc2N1c1cccc(Br)c1 95915551 KYNCVSPLZQBJCZ-NSHDSACASA-N 288.188 4.532 0 40 CJAB Cc1csc(-c2csc(Nc3ncccc3C)n2)c1 96124459 AIEFJOKTTIQDKE-UHFFFAOYSA-N 287.413 4.627 0 40 CJAB Cc1ccc(NC(=O)c2sccc2N=[N+]=[N-])cc1Cl 199614886 BDUJGEDLAGCTGD-UHFFFAOYSA-N 292.751 4.904 0 40 CJAB CCC[C@@H](C)C(=O)c1ccc(OC(F)(F)C(F)F)cc1 575361306 WXKSEHFNKWHZIZ-SECBINFHSA-N 292.272 4.542 0 40 CJAB Cc1ccccc1NC(=O)[C@@H](c1ccccc1)C1CCCC1 2204625 JYAYCFOCCVALCI-IBGZPJMESA-N 293.410 4.908 0 40 CJAB CCCSC1=NC2(CCCCC2)[C@H]2CCCC[C@H]2O1 2274900 IUURZZLUVCQAQI-UONOGXRCSA-N 281.465 4.778 0 40 CJAB Cc1ccc(C)c(N2COc3ccc(C(C)(C)C)cc3C2)c1 2429207 PIBJDERXIRZTOI-UHFFFAOYSA-N 295.426 4.957 0 40 CJAB Cc1ccc(C(=O)CCc2nc3ccccc3s2)cc1C 2493317 MZXSWWASCNHQAW-UHFFFAOYSA-N 295.407 4.729 0 40 CJAB Cc1ccc([C@H](CC(=N)O)c2ccc(OC(C)C)cc2)cc1 5968806 JVEAZZHKMZLIAL-SFHVURJKSA-N 297.398 4.839 0 40 CJAB COc1ccc2c(c1)C(C)=C[C@@H]1[C@H]2CC[C@@]2(C)C(=O)CC[C@H]12 6050502 SVVJNACFRGXLRG-ZCDKGFTFSA-N 296.410 4.591 0 40 CJAB Cc1ccc(C(C)C)c(Oc2ccc(N)cc2C)c1 14630541 LPAWPINIOZEPFS-UHFFFAOYSA-N 255.361 4.801 0 40 CJAB Cc1ccc(C(=O)N2c3ccccc3[C@@H](C)CC2(C)C)cc1 16291941 ZWXREKRHVWTKPA-HNNXBMFYSA-N 293.410 4.928 0 40 CJAB Fc1ccc([C@@H](NCc2ccccc2)c2ccccc2)cc1 20542548 SHARTJMNVZNJBT-FQEVSTJZSA-N 291.369 4.705 0 40 CJAB Clc1ccc(-c2cccc(Br)c2)cc1 78583276 HUHYFZSUBKNCJM-UHFFFAOYSA-N 267.553 4.770 0 40 CJAB C[C@@H](c1ccc(Cl)cc1)N1CC=C(C(F)(F)F)CC1 89904766 RXPFNWTWPPOPQS-JTQLQIEISA-N 289.728 4.595 0 40 CJAB Nc1cccc(-c2cccc(C(F)(F)F)c2)c1Cl 95836354 IDHKQQRUPXQDTN-UHFFFAOYSA-N 271.669 4.608 0 40 CJAB CCOc1ccc(Cl)cc1CNc1ccc(C)c(C)c1 106956932 HBTMGALPNXCCMX-UHFFFAOYSA-N 289.806 4.968 0 40 CJAB CCOc1ccc(CNc2ccc(C)c(C)c2)cc1Cl 106979510 YYGFXHQWEPGYIP-UHFFFAOYSA-N 289.806 4.968 0 40 CJAB CCCC[C@H](CC)C(=O)c1cccc(OC(C)C)c1 229267862 NXKIQJQVIKXHNY-AWEZNQCLSA-N 262.393 4.873 0 40 CJAB Cc1ccc(/C=C2\C(=O)N(CC(C)C)c3ccccc32)cc1 409121302 ZAGZYLNNJJHIII-PDGQHHTCSA-N 291.394 4.538 0 40 CJAB Cc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1C 362094 WIOIPEPAKMKJEI-UHFFFAOYSA-N 294.181 4.863 0 40 CJAB c1ccc(COC2c3ccccc3-c3ccccc32)cc1 1456298 FISGUTARJIHQDS-UHFFFAOYSA-N 272.347 4.973 0 40 CJAB biogenic Cc1ccccc1OCCCCCCN1CCCC[C@@H]1C 6218581 JFSFPVUJKFXOMT-SFHVURJKSA-N 289.463 4.809 0 40 CJAB CCCCCCNCc1cccc(OCc2ccccc2)c1 6427152 HZHPSZNLVLDLHI-UHFFFAOYSA-N 297.442 4.936 0 40 CJAB Clc1ccccc1[C@@H]1Nc2ccccc2[C@@H]2OCC[C@H]12 7098262 RMOTVALNOHGZCQ-COXVUDFISA-N 285.774 4.584 0 40 CJAB Cc1ccc(Oc2cc(C)ccc2C(C)C)c(N)c1 14629627 IEVRPDISRCGAAX-UHFFFAOYSA-N 255.361 4.801 0 40 CJAB Cc1cccc(OCCNc2ccc(Cl)c(Cl)c2)c1 19737729 BYZKHCKLUVOIGK-UHFFFAOYSA-N 296.197 4.793 0 40 CJAB N[C@H](c1ccc(Cl)cc1)c1ccc2ccccc2c1 19804067 WASTUZYRGDXLBK-QGZVFWFLSA-N 267.759 4.541 0 40 CJAB Fc1ccc(CSc2cccc3cccnc23)cc1 30930088 RYSIQBWPVYGEGX-UHFFFAOYSA-N 269.344 4.666 0 40 CJAB CCC1CCC(Nc2cccc(N3CCCC3)c2)CC1 37775063 KVPODSQWCGAUSL-UHFFFAOYSA-N 272.436 4.668 0 40 CJAB in-vitro COc1ccccc1Nc1cc(C)c2cc(C)cc(C)c2n1 41127803 IKBFDRZKXISRBJ-UHFFFAOYSA-N 292.382 4.912 0 40 CJAB Cc1cccc(C(=O)c2cc(Cl)cc(Cl)c2)c1 43210207 IXZDFCOYCSYRST-UHFFFAOYSA-N 265.139 4.533 0 40 CJAB CSc1ccc(C(=O)c2ccc(C(C)(C)C)cc2)cc1 43210234 ZSHWCYKHLQGNJV-UHFFFAOYSA-N 284.424 4.937 0 40 CJAB CC(C)(C)Oc1ccc2ccccc2c1Br 95915459 MUBLSTGFHSZISI-UHFFFAOYSA-N 279.177 4.780 0 40 CJAB CCc1ccc(NC(=O)c2cc(Cl)cc(Cl)c2)cc1 408604201 UIEBYMGLQURPST-UHFFFAOYSA-N 294.181 4.808 0 40 CJAB CN(C)c1ccccc1Oc1ccc(Cl)cc1Cl 159467 YPOGOYXBAOCPFZ-UHFFFAOYSA-N 282.170 4.852 0 40 CJAB Cc1ccc2nc(-c3cccs3)c(NC3CCCC3)n2c1 417894 HILQQKQEMJPKCX-UHFFFAOYSA-N 297.427 4.726 0 40 CJAB CCCCCCOc1ccc(/C=C/c2cc[n+](C)cc2)cc1 1810821 BDQVTFMKUNUCML-BQYQJAHWSA-N 296.434 4.641 0 40 CJAB CSc1ccccc1CCC(=O)c1cc(F)cc(F)c1 2516638 IDHWAKLCNBQVET-UHFFFAOYSA-N 292.350 4.502 0 40 CJAB CCc1cccc(C)c1NC(=O)C[C@@H](C)c1ccccc1 3325119 VBTTXUWFMQRHDL-OAHLLOKOSA-N 281.399 4.690 0 40 CJAB c1ccc(C2=Nc3ccccc3N[C@H]2c2ccccc2)cc1 4823386 VKVNOKHOHSQORN-IBGZPJMESA-N 284.362 4.974 0 40 CJAB CC(C)C[C@H](NC(=O)Nc1ccccc1)c1ccccc1 9608638 FSJUHGYMPTTYSN-KRWDZBQOSA-N 282.387 4.596 0 40 CJAB CCCCCC(=O)Nc1ccc(C(F)(F)F)cc1Cl 14258365 OHAVWOIJPDCZGE-UHFFFAOYSA-N 293.716 4.878 0 40 CJAB CC(C)c1ccc(C(=O)c2cnc3ccccc3c2)cc1 37761552 RBZUWCCCESLPAZ-UHFFFAOYSA-N 275.351 4.589 0 40 CJAB CSc1ccc(C(=O)c2cc(Cl)ccc2C)cc1 95916566 NLYDMMBVSSMLCG-UHFFFAOYSA-N 276.788 4.601 0 40 CJAB Cc1csc2nc(CSc3ccc(Cl)cc3)cn12 193624 CTVPMMWYTLEMAW-UHFFFAOYSA-N 294.832 4.650 0 40 CJAB Oc1cccc(Oc2cccc(Oc3ccccc3)c2)c1 261798 VTEWWGHLESEIEO-UHFFFAOYSA-N 278.307 4.977 0 40 CJAB biogenic CC(C)(C)c1ccc(-c2nnc(-c3cccs3)o2)cc1 411279 FEMDXCWKWDOQAJ-UHFFFAOYSA-N 284.384 4.763 0 40 CJAB CC(=O)c1cccc(-c2cccc(C(F)(F)F)c2)c1 2525754 HHBPDGRNRIYQEL-UHFFFAOYSA-N 264.246 4.575 0 40 CJAB Cc1nc2ccccc2c(C)c1C(=O)c1ccc(Cl)cc1 3324330 WKFFPRGQHYLPSF-UHFFFAOYSA-N 295.769 4.736 0 40 CJAB Cc1ccsc1CNC12CC3C[C@](C)(C1)C[C@@](C)(C3)C2 5982096 RPYBAZGGOQDTSO-JGAFYBCUSA-N 289.488 4.895 0 40 CJAB Cc1ccsc1CNC(=O)C1CCC(C(C)(C)C)CC1 25717126 HALKZEUARGVHRO-UHFFFAOYSA-N 293.476 4.525 0 40 CJAB Cc1cc(C)c(O)c([C@H]2C[C@@H]3CC[C@]2(C)C3(C)C)c1 100248317 ZOMWPAHEBIICIQ-JOQOYGCGSA-N 258.405 4.939 0 40 CJAB c1cc(Oc2ccnc3ccsc23)c2sccc2n1 1857794911 VAEXUWPBXXIPNS-UHFFFAOYSA-N 284.365 4.698 0 40 CJAB Cc1nc(Oc2ccccc2)c2c3c(sc2n1)CCCC3 87578 DUXQJWOPSLEHLZ-UHFFFAOYSA-N 296.395 4.671 0 40 CJAB O=C(CCNc1ccc(-c2ccccc2)cc1)c1ccco1 337927 HPNZWIXNLLDLHB-UHFFFAOYSA-N 291.350 4.632 0 40 CJAB Cc1c2c(c(C)c3c1sc1ccccc13)CCN=C2 1714255 NODXAPLUEIVVTF-UHFFFAOYSA-N 265.381 4.646 0 40 CJAB O=C(Nc1ccc2c3c(cccc13)C=C2)c1ccccc1 1727945 WKNIWOINZBDKFM-UHFFFAOYSA-N 271.319 4.576 0 40 CJAB Cc1cc(C)c2oc(C(=O)N(C)c3ccccc3)c(C)c2c1 28228394 JBMLVRWPWDCXJY-UHFFFAOYSA-N 293.366 4.635 0 40 CJAB Cc1ccc(C(=O)c2ccc(Cl)cc2Cl)cc1 36942780 VVCDUMBHNCJFNV-UHFFFAOYSA-N 265.139 4.533 0 40 CJAB CCCCCc1ccc(-c2ccc(OCC)cc2)nc1 37868866 VCLBNKVFUHIBLR-UHFFFAOYSA-N 269.388 4.880 0 40 CJAB Cc1cc(O)cc(C)c1-c1ccc(C(C)(C)C)cc1 40443173 RIYABMKGORLKGD-UHFFFAOYSA-N 254.373 4.974 0 40 CJAB Cc1ccc(Sc2c(C(=O)O)[nH]c3cc(C)ccc23)cc1 45795956 WUPBPHDMHAPCTF-UHFFFAOYSA-N 297.379 4.634 0 40 CJAB Cc1cc([C@H](O)c2ccsc2)ccc1-c1ccccc1 95728668 JLUXKLNOJNECNT-SFHVURJKSA-N 280.392 4.805 0 40 CJAB CCCCCSc1ccc(C(=O)C(F)(F)F)cc1 95739511 GNESYHGAZTWBLB-UHFFFAOYSA-N 276.323 4.714 0 40 CJAB CCCCN(Cc1ccccc1)[C@@H](C)c1ccc(C)c(N)c1 218283076 QMBUGMGMVPGXRS-KRWDZBQOSA-N 296.458 4.941 0 40 CJAB O=C(CCC1CCCC1)c1ccc(Br)cc1F 304113570 JTNIAIBHMKDCMO-UHFFFAOYSA-N 299.183 4.741 0 40 CJAB CCC(C)(C)C(=O)c1cc(C(F)(F)F)ccc1Cl 382638261 JETCHRIUESFADE-UHFFFAOYSA-N 278.701 4.978 0 40 CJAB CC(C)(C)c1ccc(C(=O)NC2CCCCCCC2)cc1 353951 LHNSBIUPQDSYIO-UHFFFAOYSA-N 287.447 4.827 0 40 CJAB Cc1ccc(/N=c2\ccoc3ccc(C)cc23)c(C)c1 1791890 VRBYIWUOMFFHSW-HTXNQAPBSA-N 263.340 4.590 0 40 CJAB C[C@@H](NC/C=C/c1ccccc1)C12CC3CC(CC(C3)C1)C2 8534844 NLENXLJKYMOSAV-UDMVSMCZSA-N 295.470 4.894 0 40 CJAB CC[C@H](C)c1ccccc1NC(=O)c1cc(C)oc1C 9314870 FYLWGHWQHSILCK-NSHDSACASA-N 271.360 4.662 0 40 CJAB Cc1ccc(C)c(NC(=O)CCc2ccccc2Cl)c1 10457620 JLFAZMJQLYQGAG-UHFFFAOYSA-N 287.790 4.528 0 40 CJAB C[C@]12C=C[C@@]3(CC[C@@H]4[C@@](C)(CCC[C@@]4(C)CO)[C@@H]3CC1)C2 13376806 CIGQQQTZOIDQQR-GXUNQHPWSA-N 288.475 4.948 0 40 CJAB biogenic,in-vitro O[C@H](c1ccc(Oc2ccccc2)cc1)c1cccs1 40245240 CFECNQWRZXBCLS-QGZVFWFLSA-N 282.364 4.622 0 40 CJAB CC(C)N1CCCC[C@H]1c1ccc(SC(C)(C)C)nc1 72217382 SVLBRLGQWJMKBF-HNNXBMFYSA-N 292.492 4.908 0 40 CJAB CCCCCOc1ccc(C(F)(F)F)cc1Cl 95738595 VLIFTQJVLCJSCO-UHFFFAOYSA-N 266.690 4.928 0 40 CJAB CCOc1ccc(Nc2cc(C)nc3ccccc23)cc1 303300 BBGHYUIRHLIZQO-UHFFFAOYSA-N 278.355 4.686 0 40 CJAB OCc1c(OCc2ccccc2Cl)ccc2ccccc12 575334 WLTXRDPYRLOEDS-UHFFFAOYSA-N 298.769 4.565 0 40 CJAB CC(C)C(=O)Nc1ccc(/C=C2\C=Cc3ccccc32)cc1 1714015 LPQNXCDKYBKFED-GHRIWEEISA-N 289.378 4.849 0 40 CJAB Cc1nc2c3cc(F)ccc3n(Cc3ccccc3)c2s1 2442680 BQZQRSUGEGIQMO-UHFFFAOYSA-N 296.370 4.747 0 40 CJAB Cc1ccc(C)c(Nc2cc(C)nc3ccccc23)c1 4959730 LJYLPQOBMDZHNZ-UHFFFAOYSA-N 262.356 4.904 0 40 CJAB c1cncc(-c2nc(-c3cc4ccccc4o3)cs2)c1 5937519 OGWBBNPFWPPCOZ-UHFFFAOYSA-N 278.336 4.618 0 40 CJAB Cc1ccc(NC(=O)C2(c3cccs3)CCCC2)cc1 12157451 VGTAIBDZXAXLTO-UHFFFAOYSA-N 285.412 4.507 0 40 CJAB O=C(Nc1cccc(Cl)c1)N1CCC[C@H]2CCCC[C@@H]21 16398954 HYRXTUKMNWQFHF-DOMZBBRYSA-N 292.810 4.527 0 40 CJAB Fc1ccccc1-c1ncc(C(F)(F)F)cc1Cl 47203922 XSKLNXHHATVCSA-UHFFFAOYSA-N 275.632 4.560 0 40 CJAB CCC[C@@H](NC(=O)Nc1ccccc1C)c1ccccc1 53976166 DCZSZTGHJRIEAU-QGZVFWFLSA-N 282.387 4.658 0 40 CJAB CCCCN1CCCC[C@H]1c1ccc(SCC)nc1 72217146 MGCHODOWXMHEAG-HNNXBMFYSA-N 278.465 4.521 0 40 CJAB Clc1ccc2c(c1)Sc1cc(Cl)ccc1OCO2 340997 HESLOKYAASKKDP-UHFFFAOYSA-N 299.178 4.873 0 40 CJAB CCCCC(=O)O[C@@H]1CCCC[C@H]1C1CCCCC1 1608741 CBHVYGKSGYRLRN-JKSUJKDBSA-N 266.425 4.859 0 40 CJAB CCCCOc1ncccc1-c1nc2ccccc2s1 3134179 WYUSXHLKAQRRLT-UHFFFAOYSA-N 284.384 4.537 0 40 CJAB Cc1cc(C)c2cc(CNC3CCCC3)c(Cl)nc2c1 4967373 ZSMLIVXJWXSKSA-UHFFFAOYSA-N 288.822 4.537 0 40 CJAB CCc1c(C)[nH]c2ccc(Br)cc2c1=S 6519493 NDBOJGIMJCALBT-UHFFFAOYSA-N 282.206 4.531 0 40 CJAB Cc1ccc(-c2csc(NCc3ccccc3)n2)cc1 6671122 CJQCWOQCQQNLCQ-UHFFFAOYSA-N 280.396 4.731 0 40 CJAB COc1ccc(OC)c2c1[C@@H]1C(=C(C)C)[C@H]2c2ccccc21 39278206 NNGOUFRUGUIXAG-HDICACEKSA-N 292.378 4.631 0 40 CJAB Cc1cc(C)cc(NC(=O)c2[nH]c3ccccc3c2Cl)c1 40143339 JOALXDYRZQFKMQ-UHFFFAOYSA-N 298.773 4.690 0 40 CJAB Cc1ccc2nc(-c3cc(N)ccc3Cl)sc2c1 45923377 PYPXZUVOYQSUKD-UHFFFAOYSA-N 274.776 4.507 0 40 CJAB Cc1cccc2nc(-c3ccc(Br)cc3)oc12 62559704 AEDZYGQEILPHOR-UHFFFAOYSA-N 288.144 4.566 0 40 CJAB CN1CCCC[C@H]1c1ccc(SC2CCCCC2)nc1 72217256 MUHXNDAUGKACRY-INIZCTEOSA-N 290.476 4.663 0 40 CJAB O=C(c1ccc(F)cc1Cl)C1CCCCCC1 95731405 HGSKVCBIWQYSMT-UHFFFAOYSA-N 254.732 4.632 0 40 CJAB Clc1c(-c2ccccc2)nn(-c2ccccc2)c1Cl 478295 VGFVKYBDMUCSIS-UHFFFAOYSA-N 289.165 4.846 0 40 CJAB Cc1ccc(C(=O)Nc2c(C)cccc2C(C)C)cc1 562754 RUUDDCNEITXJTD-UHFFFAOYSA-N 267.372 4.679 0 40 CJAB Cc1ccc(NC(=O)[C@@H](C)c2ccc(CC(C)C)cc2)cc1 1006401 BDOGKBVGSCZCRA-INIZCTEOSA-N 295.426 4.936 0 40 CJAB Cc1cccc(C)c1C(=O)CCc1cc(F)c(F)c(F)c1 2517858 XQHZQAUNBDRQJC-UHFFFAOYSA-N 292.300 4.536 0 40 CJAB c1ccc2oc(SCc3nc4ccccc4s3)nc2c1 3250044 TWNXLKOZGNCMOC-UHFFFAOYSA-N 298.392 4.730 0 40 CJAB O=C(/C=C/c1ccc(Cl)cc1)Nc1ccccc1Cl 6863788 OIWLZTDNOLCJAV-JXMROGBWSA-N 292.165 4.645 0 40 CJAB Cc1cc(F)ccc1NC(=S)Nc1cccc(C)c1C 6968239 XFYGXBWHGZWUDN-UHFFFAOYSA-N 288.391 4.560 0 40 CJAB Cc1ccc([C@H](C)NC(=O)Nc2ccc(C(C)C)cc2)o1 48354355 XMFSHETXYHUPOK-ZDUSSCGKSA-N 286.375 4.594 0 40 CJAB c1ccc(CN2CCC[C@@H]2c2ccc3[nH]ccc3c2)cc1 72221721 ACSDWCRQLJINMQ-LJQANCHMSA-N 276.383 4.505 0 40 CJAB Cc1ccc(N(C)c2cccc(Br)c2)cc1 95915544 OSBVODSYAOHLHD-UHFFFAOYSA-N 276.177 4.525 0 40 CJAB Cc1ccc(C(=O)NCCC2CCCCCC2)c(Cl)c1 225003333 WZFROTRWQZCHSX-UHFFFAOYSA-N 293.838 4.739 0 40 CJAB Clc1cccc(N2COc3ccc4ccccc4c3C2)c1 98330 MIFKQJOVDPKYAA-UHFFFAOYSA-N 295.769 4.850 0 40 CJAB Cc1ccc(-c2cc3n(c2)CCc2ccccc2-3)cc1 970848 XCGWVRBVRCQWNZ-UHFFFAOYSA-N 259.352 4.687 0 40 CJAB CCc1ccc(O[P@@](C)(=O)Nc2ccccc2F)cc1 1268488 WVFRJOHBUPDVAY-HXUWFJFHSA-N 293.278 4.702 0 40 CJAB CC[C@@H]1CCCCN1C(=O)/C=C/c1ccc(C(C)C)cc1 1471455 UOTKNQCWYVBOGP-LVMGUKCRSA-N 285.431 4.614 0 40 CJAB Fc1ccc(SCn2c(=S)oc3ccccc32)cc1 4905764 KGGPRRDJVDRCNF-UHFFFAOYSA-N 291.372 4.853 0 40 CJAB S=C1Nc2cc(Cl)ccc2Sc2ccccc21 5126699 MKJFCRPHEMVJAD-UHFFFAOYSA-N 277.801 4.592 0 40 CJAB aggregator CCC[C@H](C(=O)Nc1ccc(C)cc1C)c1ccccc1 5558582 UIHORGJINSPFGD-KRWDZBQOSA-N 281.399 4.826 0 40 CJAB c1ccc(C2=Nc3ccccc3N[C@@H]2c2ccccc2)cc1 5574300 VKVNOKHOHSQORN-LJQANCHMSA-N 284.362 4.974 0 40 CJAB CC(=O)Nc1ccc(SCc2ccccc2Cl)cc1 7028285 MRVVFOVDNKWDPM-UHFFFAOYSA-N 291.803 4.591 0 40 CJAB CC[C@H](C)c1cc(Cl)ccc1OCCC1CCNCC1 42771086 ODBXNEREXZMIAF-ZDUSSCGKSA-N 295.854 4.622 0 40 CJAB Cc1ccc(-c2cccc(Br)c2)cc1F 95728097 MHWBXMNBDDLQST-UHFFFAOYSA-N 265.125 4.564 0 40 CJAB CCC[C@]1(C(=O)O)CC[C@H](C2CCCCC2)CC1 100050849 CRKWSJSVCKXPDD-KOMQPUFPSA-N 252.398 4.628 0 40 CJAB CCNc1ccc(Cl)c(-c2cc3ccccc3oc2=O)c1 216938538 ONOJVTQCXDXHIO-UHFFFAOYSA-N 299.757 4.545 0 40 CJAB CNc1cc(C)c2oc(-c3ccc(C)cc3Cl)nc2c1 226271571 ZGAYVACXJCHRQM-UHFFFAOYSA-N 286.762 4.807 0 40 CJAB Cc1cc(C)cc(C(=O)Nc2ccc(C)c(Cl)c2)c1 505914 QNXALZSYXQQORL-UHFFFAOYSA-N 273.763 4.518 0 40 CJAB Cc1cccc(C)c1CCC(=O)c1ccc(F)cc1Cl 2517611 AKPQWAMEFKBOEX-UHFFFAOYSA-N 290.765 4.911 0 40 CJAB Cc1ccc(C)c(Nc2cc(C)c3ccccc3n2)c1 5587740 WMYPCTXZPDYVOH-UHFFFAOYSA-N 262.356 4.904 0 40 CJAB CCCCCCNCc1ccc(-c2ccc(F)cc2)o1 7261056 LZCBZVVFJQEEOR-UHFFFAOYSA-N 275.367 4.756 0 40 CJAB Clc1ccccc1CNC1CCCCCCC1 7523549 NLAIJMQQQUDVJZ-UHFFFAOYSA-N 251.801 4.543 0 40 CJAB CCCCOc1ccccc1C(=O)Nc1cccc(C)c1C 14032032 YNWLWRUKLUVJMG-UHFFFAOYSA-N 297.398 4.735 0 40 CJAB CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)NC1CCCCC1 16608629 PDDIETGPTXAEPC-KBMXLJTQSA-N 281.440 4.506 0 40 CJAB CC(C)CSc1nc2ccccc2n1Cc1ccccc1 31903420 HRZXZMUFMLWNDM-UHFFFAOYSA-N 296.439 4.833 0 40 CJAB Cc1cccc(N[C@@H](C)c2nnc(-c3ccccc3)o2)c1C 32806141 POTSXAYFKARYSF-AWEZNQCLSA-N 293.370 4.527 0 40 CJAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)Nc1ccccc1 35193728 HDPFJNHRRLYGLW-FVQBIDKESA-N 275.392 4.696 0 40 CJAB CC(C)(C)[C@@H]1CCc2[nH]c3ccc(Cl)cc3c2C1 57360145 RZLRQRPFXZFMPI-SNVBAGLBSA-N 261.796 4.972 0 40 CJAB CC[C@H](C(=O)c1cc(F)ccc1Cl)c1ccccc1 97889452 RVVHBNYYNDZCPR-ZDUSSCGKSA-N 276.738 4.856 0 40 CJAB Cc1cc(N)cc2nc(-c3c(Cl)cccc3Cl)oc12 216868508 KIYMCLDKVFMEAH-UHFFFAOYSA-N 293.153 4.692 0 40 CJAB CCCCOc1ccccc1C(=O)Nc1ccc(CC)cc1 408588892 WXJAMLQJZPLDSQ-UHFFFAOYSA-N 297.398 4.680 0 40 CJAB CCCCC[C@@H](C)NC(=O)c1cc2cc(Cl)ccc2[nH]1 4681278 SFJZMVKAMYSJOB-LLVKDONJSA-N 292.810 4.520 0 40 CJAB Cc1cc(C)c(CN(C)C)c(/C=C\c2ccccc2)c1 4887734 KJMRVNMWODCMKF-KHPPLWFESA-N 265.400 4.535 0 40 CJAB O=C(Sc1cccc2cccnc12)c1ccc(Cl)cc1 16448818 MNQCCLPOPXHLMK-UHFFFAOYSA-N 299.782 4.821 0 40 CJAB COc1ccccc1NCc1ccc(C(C)(C)C)cc1 19737982 NNYVFXCWAMEAGC-UHFFFAOYSA-N 269.388 4.605 0 40 CJAB c1coc(-c2nc(-c3cc4ccccc4o3)cs2)c1 25204472 QNTRXSCTSCBUIT-UHFFFAOYSA-N 267.309 4.816 0 40 CJAB FC(F)(F)Sc1ccc(NCc2ccco2)cc1 37067820 AQVMSOSSZYFBLS-UHFFFAOYSA-N 273.279 4.504 0 40 CJAB Cc1cc(N)c2oc(-c3ccc4ccccc4c3)nc2c1 70461439 ZTXRYBBLSZNTOP-UHFFFAOYSA-N 274.323 4.539 0 40 CJAB Cc1ccc(Sc2nc3c(C)cccc3cc2C=O)cc1 89261609 SEYJTFWEXDOHLI-UHFFFAOYSA-N 293.391 4.815 0 40 CJAB Cc1ccccc1Oc1ccc(C(=O)c2ccco2)cc1 408624270 VGLUCWVIQAETJL-UHFFFAOYSA-N 278.307 4.611 0 40 CJAB CCCC(CCC)C(=O)c1ccc(F)cc1Cl 575360969 WVCUQSXCOUQEHB-UHFFFAOYSA-N 256.748 4.878 0 40 CJAB CC[C@@H](C)N(C(=O)SCc1ccccc1)[C@H](C)CC 2008357 PHSUVQBHRAWOQD-ZIAGYGMSSA-N 279.449 4.939 0 40 CJAB in-vitro C[C@H](C1CC1)N(C(=O)/C=C/c1ccccc1)c1ccccc1 3135463 XAMGWZXFRJNZST-ASNKMWSDSA-N 291.394 4.532 0 40 CJAB COc1ccc(/C=C/c2nc3ccccc3n2C(C)C)cc1 5342119 ONDGSJKTRYDNMV-JLHYYAGUSA-N 292.382 4.796 0 40 CJAB C[C@@H]1C[C@@H](C)CN(C(=O)c2sccc2-c2ccccc2)C1 5936974 PILWNRSYIANKMM-ZIAGYGMSSA-N 299.439 4.533 0 40 CJAB CCc1ccccc1NC(=S)NC(C)(C)CC(C)(C)C 13821263 QLBRNFWZMSWQDH-UHFFFAOYSA-N 292.492 4.750 0 40 CJAB c1ccc2c(NCc3ccc4[nH]ccc4c3)cccc2c1 15424277 RLIWFPZCUJQUSV-UHFFFAOYSA-N 272.351 4.933 0 40 CJAB CCCCOc1ccc(CNc2cccc(OCC)c2)cc1 19738390 FBAUJIJAUYMUHZ-UHFFFAOYSA-N 299.414 4.876 0 40 CJAB Cc1ccc(C(=O)c2ccc(Cl)cc2Cl)cc1C 37363133 OOFOOWDNCQSCIE-UHFFFAOYSA-N 279.166 4.841 0 40 CJAB CC[C@H](NC(=O)c1cc(C)c(C)cc1C)c1ccc(C)cc1 225646740 QZGNZTWMWZDHKR-IBGZPJMESA-N 295.426 4.801 0 40 CJAB CCCCCC[P@](=O)(O)C[C@H](C)CC(C)(C)C 627276215 HFXISTONHZGPQZ-CYBMUJFWSA-N 262.374 4.909 0 40 CJAB C/C=C/c1ccc(Oc2ncnc3sccc23)c(OC)c1 3284090 OGNVZTJAVHURGK-ONEGZZNKSA-N 298.367 4.525 0 40 CJAB CCc1ccc(NC(=S)Nc2c(C)cccc2C)cc1 3325933 CRNBKEQSGKHHIZ-UHFFFAOYSA-N 284.428 4.675 0 40 CJAB CCSc1ccccc1C(=O)Nc1c(C)cccc1C 6439970 FGWUGVNQNMCWHY-UHFFFAOYSA-N 285.412 4.668 0 40 CJAB O=C(Nc1ccc2ccccc2c1)c1cc2c(s1)CCC2 7653966 UIIFXMDKKXGQCN-UHFFFAOYSA-N 293.391 4.642 0 40 CJAB CC(C)NCc1ccc(-c2ccc(Cl)cc2Cl)o1 10436270 OSFRCPYFXHSAMA-UHFFFAOYSA-N 284.186 4.751 0 40 CJAB Cc1ccc(NC(=S)Nc2ccc(C)c(Cl)c2)cc1 13788560 OEDBQNNWWZUXSF-UHFFFAOYSA-N 290.819 4.766 0 40 CJAB Cc1cccc(C(C)C)c1NC(=S)NC1CCCCC1 13812471 COHYLAVUNJEWPF-UHFFFAOYSA-N 290.476 4.738 0 40 CJAB CC(C)c1ccc(C(=O)c2cc3ccccc3o2)cc1 20362298 OIQFXGJJZZUBGQ-UHFFFAOYSA-N 264.324 4.787 0 40 CJAB CCC1CCC(N(C)C(=O)Nc2ccc(C)cc2C)CC1 69369770 VMXKVWDPQQMMDZ-UHFFFAOYSA-N 288.435 4.736 0 40 CJAB O=C(CCC1CCCC1)c1cccc(C(F)(F)F)c1 165244989 NAJUQMIUMQJGCV-UHFFFAOYSA-N 270.294 4.859 0 40 CJAB CCNc1ccc(-c2nc3cc(C)c(C)cc3o2)cc1 226284597 AUIOVUFRNSIOLR-UHFFFAOYSA-N 266.344 4.543 0 40 CJAB CC[C@H](C)C(=O)c1ccc(Cl)cc1C(F)(F)F 575361087 QHNZVJNGOOUWNT-ZETCQYMHSA-N 264.674 4.588 0 40 CJAB Clc1ccc(-n2nccc2-c2sccc2Cl)cc1 1400848 OKPCLZKHEKKMKE-UHFFFAOYSA-N 295.194 4.908 0 40 CJAB CCCCCCNc1ncnc2sc3c(c12)CCCC3 1776832 ORUWHFNHRYQNHR-UHFFFAOYSA-N 289.448 4.562 0 40 CJAB CCCCSc1cc(C)nc2c(-c3ccccc3)cnn12 2419461 LSDPJYYCXXEOMR-UHFFFAOYSA-N 297.427 4.597 0 40 CJAB c1ccc(-c2nc(CN3CCCCCCC3)cs2)cc1 3241841 JYJDKVHUQNFNBG-UHFFFAOYSA-N 286.444 4.576 0 40 CJAB ClC1(Cl)C[C@H]1CSc1cccc2cccnc12 9583311 FYSRLJDGSJKYAY-JTQLQIEISA-N 284.211 4.521 0 40 CJAB Cc1cc(N)ccc1Oc1ccccc1Cc1ccccc1 14630516 CFDJZXBYERHQML-UHFFFAOYSA-N 289.378 4.960 0 40 CJAB CC[C@@H](C)Oc1ccc(NC[C@@H](C)Oc2ccccc2)cc1 19737521 NIJZXPZLXXSYHL-HZPDHXFCSA-N 299.414 4.743 0 40 CJAB CCc1cccc(C)c1NCc1cccc(OC(C)C)c1 19738073 WZYUSWDAMFWGGP-UHFFFAOYSA-N 283.415 4.957 0 40 CJAB O=C(c1ccc(Cl)c(Cl)c1)c1c(F)cccc1F 36961758 QTLQZEGNCHJMCT-UHFFFAOYSA-N 287.092 4.503 0 40 CJAB O=C(c1ccc(-c2ccccc2)cc1)C1CCCC1 37354727 VUBPPMBKGNEPRL-UHFFFAOYSA-N 250.341 4.727 0 40 CJAB Cc1cc(C)c2oc(Nc3nc4ccccc4s3)nc2c1 57352518 MCUYNXRDQPFBSM-UHFFFAOYSA-N 295.367 4.798 0 40 CJAB O=C(CCc1ccccc1Cl)NC1CCCCCCC1 58110086 VNTYQVWTPXAZLH-UHFFFAOYSA-N 293.838 4.502 0 40 CJAB Cc1cc(N)c2oc(-c3cc(Cl)ccc3Cl)nc2c1 70461432 AESSTWISPWXGEZ-UHFFFAOYSA-N 293.153 4.692 0 40 CJAB CCCOc1ccc(CNc2ccccc2)cc1Cl 106964793 JSQSUBITKCPYGV-UHFFFAOYSA-N 275.779 4.741 0 40 CJAB Cc1ccccc1[C@H](O)c1c(C)ccc2ccccc12 160992135 NRTAWCXZLWZAHY-IBGZPJMESA-N 262.352 4.538 0 40 CJAB Cc1ccc(NC(=O)c2oc3ccc(C)cc3c2C)cc1 5032589 YYDJZBXUKLRQPN-UHFFFAOYSA-N 279.339 4.610 0 40 CJAB CCC[C@@H]1CCCN2CCCc3c([nH]c4ccccc34)[C@]12C 6415550 HFTKZFPMMURMOX-QRWLVFNGSA-N 296.458 4.841 0 40 CJAB biogenic Cc1ccc(NC(=O)CCSCc2ccccc2)c(C)c1 7685819 BCQODQIIYRMPRH-UHFFFAOYSA-N 299.439 4.565 0 40 CJAB CCCCc1ccc(NC(=O)c2ccc(C)cc2C)cc1 13915967 STZUSXIRZYQZKM-UHFFFAOYSA-N 281.399 4.898 0 40 CJAB Cc1ccc(Cl)c(Oc2ccc(N)cc2Cl)c1 14630033 UUCOEPVEHSEHLA-UHFFFAOYSA-N 268.143 4.676 0 40 CJAB Cc1ccc(-c2nc3ccc(F)cc3s2)c(C)c1 73638533 BOKGWIVIZIRQBZ-UHFFFAOYSA-N 257.333 4.719 0 40 CJAB Cc1ccc([C@H]2CCCN2Cc2ncoc2C(C)C)s1 92797053 CFSYFPCABKXPSL-CQSZACIVSA-N 290.432 4.505 0 40 CJAB CCc1ccc([C@@H](C)N[C@@H](CC)c2ccncc2)s1 97017091 OJHGVVULSKYDNG-DOMZBBRYSA-N 274.433 4.507 0 40 CJAB CCC(C)(C)C(=O)c1ccccc1OC(F)(F)C(F)F 575360733 LNQFGJLMURNAPO-UHFFFAOYSA-N 292.272 4.542 0 40 CJAB S=c1sc2ccccc2n1CCNc1ccccc1 1555591 OLZIKXIFZSYGQX-UHFFFAOYSA-N 286.425 4.544 0 40 CJAB O=[S@](c1ccccc1)C(c1ccccc1)c1ccccc1 1653037 BYLOJEPNTJLFLZ-NRFANRHFSA-N 292.403 4.584 0 40 CJAB O=C(CCc1cc(F)cc(Cl)c1)c1cccc(Cl)c1 2517748 BWOSCMMOPNKQPL-UHFFFAOYSA-N 297.156 4.948 0 40 CJAB Cc1[nH]c2c(ccc3ccccc32)c1[C@H]1[C@H](CCN)C1(C)C 5477671 RVAAARCEFQOBAS-FUHWJXTLSA-N 292.426 4.718 0 40 CJAB Cc1ccc2c(c1)[C@@H](OC(=O)Nc1ccccc1)CCC2 5733611 OTIDBOBVMDYGPL-KRWDZBQOSA-N 281.355 4.621 0 40 CJAB Fc1ccc(CNCc2ccc(-c3ccccc3F)o2)cc1 7524334 ZREPDJHMVOQFEI-UHFFFAOYSA-N 299.320 4.515 0 40 CJAB Fc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1Cl 8160374 UMWOUKJAWPREAA-UHFFFAOYSA-N 291.631 4.685 0 40 CJAB CC(C)=C[C@H]1[C@H](C(=O)Nc2ccc(Cl)cc2F)C1(C)C 16469960 GEDBEQYXAIMXFV-SMDDNHRTSA-N 295.785 4.656 0 40 CJAB CC[C@@H](C)N(C(=S)Nc1ccc(C)c(C)c1)[C@H](C)CC 17023094 TXNLRHIZKQBIGL-HUUCEWRRSA-N 292.492 4.899 0 40 CJAB CC(C)(C)c1ccc(-c2n[nH]c(-c3ccc(F)cc3)n2)cc1 40175835 IFGINMXOIQSQHJ-UHFFFAOYSA-N 295.361 4.575 0 40 CJAB Cc1ccccc1C(=O)c1ccc(Cl)cc1Cl 40930068 XZERDQXYXRDLMP-UHFFFAOYSA-N 265.139 4.533 0 40 CJAB CCc1ccc([C@H](C)N[C@@H](C)c2cccnc2Cl)cc1 95419218 DWQBRMBUHSSUMF-STQMWFEESA-N 288.822 4.709 0 40 CJAB CC[C@H](C)c1ccc(NC(=O)[C@H]2C[C@H]3CC[C@H]2C3)cc1 102838394 PKBMSDDZEBWROC-HPZZRFSDSA-N 271.404 4.575 0 40 CJAB COc1ccc2cc(C(=O)CCc3ccccc3)ccc2c1 575358168 AYFPWLNSXLDLDI-UHFFFAOYSA-N 290.362 4.664 0 40 CJAB CCCC[C@H](CC)C(=O)Oc1ccc(O)c(C(C)(C)C)c1 2061898 AUQPRLDEZMUMIZ-ZDUSSCGKSA-N 292.419 4.812 0 40 CJAB Cc1cc(Cl)c2cc(-c3ccccc3)ccc2n1 2386323 CMSYHFRKKYKMQM-UHFFFAOYSA-N 253.732 4.864 0 40 CJAB CCCCN(C(=O)Nc1ccccc1)C1CCCCC1 6264246 QSGMBPZKGWSSEQ-UHFFFAOYSA-N 274.408 4.653 0 40 CJAB Cc1cc(C)cc(NC(=O)CCSCc2ccccc2)c1 7685303 RRHKQUXBFHNNLQ-UHFFFAOYSA-N 299.439 4.565 0 40 CJAB C[C@@H](Nc1ccccc1)c1nnc(-c2cccc(Cl)c2)o1 9835059 ORLHHGJXWYTCAH-LLVKDONJSA-N 299.761 4.563 0 40 CJAB COc1ccc(/C=C(\F)c2nc3ccccc3s2)cc1 14013517 BBRWUNSRCSYGNT-RAXLEYEMSA-N 285.343 4.773 0 40 CJAB Cc1cccc2[nH]c(S[C@@H](C)c3ccccc3)nc12 15831932 KWPCEFKFAHWSAI-LBPRGKRZSA-N 268.385 4.725 0 40 CJAB CCCC[C@@H](O)CCCCCCCCCCC(=O)O 16637707 VXLJMBUCOXFMGJ-OAHLLOKOSA-N 272.429 4.523 0 40 CJAB O=C(c1ccc(Cl)cc1)c1cccc(C(F)(F)F)c1 37357938 PGDKPDCUHKYHOS-UHFFFAOYSA-N 284.664 4.590 0 40 CJAB Cc1cccc([C@@H](O)c2ccc(-c3ccccc3)cc2)c1 40245081 GSSQEWOYQPQCQE-FQEVSTJZSA-N 274.363 4.744 0 40 CJAB CCCCN1CCCC[C@H]1c1cccnc1SC(C)C 72217566 IEKOZUHRLFBVHH-INIZCTEOSA-N 292.492 4.909 0 40 CJAB CC[C@H](NC(=O)c1cc(C)c(C)cc1C)c1ccccc1C 225651809 RBDGVLYDXVHPAR-IBGZPJMESA-N 295.426 4.801 0 40 CJAB CC(=O)N1c2c(C)cccc2[C@@H](C)CC12CCCCC2 139392 NANYTMTXLOQONH-AWEZNQCLSA-N 271.404 4.558 0 40 CJAB FC(F)(F)c1cc2ccccc2cc1C(F)(F)F 284339 AQVPYKGOVNEYDY-UHFFFAOYSA-N 264.168 4.877 0 40 CJAB CC(C)Cc1nc2ccccc2n1Cc1ccc(Cl)cc1 1447018 DGQXCVVEZFZTHN-UHFFFAOYSA-N 298.817 4.937 0 40 CJAB COc1cc(OC)c2c(-c3ccccc3)cc(=S)[nH]c2c1 4218643 CZEAOFPWKBUBPK-UHFFFAOYSA-N 297.379 4.582 0 40 CJAB CCc1cccc(NC(=O)c2cc3ccccc3s2)c1 7989930 UFHWQONLJXUHIR-UHFFFAOYSA-N 281.380 4.716 0 40 CJAB S=c1nc(-c2ccccc2)[nH]c2sc3c(c12)CCCC3 13534539 LNEGIUZCKVKKBF-UHFFFAOYSA-N 298.436 4.900 0 40 CJAB CC[C@@H](C)c1ccccc1NC(=O)Cc1ccccc1C 23116481 TUCDYPZNUQNSKJ-CQSZACIVSA-N 281.399 4.690 0 40 CJAB c1ccc(C2(c3ccccc3)OCc3ccccc32)cc1 32131598 WCVJCIOXWMPICT-UHFFFAOYSA-N 272.347 4.509 0 40 CJAB CCCOc1ccc(CNc2ccc(C)c(C)c2)cc1OC 32184966 TVPKUYVVMNOPIW-UHFFFAOYSA-N 299.414 4.713 0 40 CJAB CCOCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 34347130 UCKUPWJWVMQSKH-UHFFFAOYSA-N 264.409 4.524 0 40 CJAB CCC(CC)C(=O)c1cc(C(F)(F)F)ccc1Cl 382643834 RSUCYYVICGBNAI-UHFFFAOYSA-N 278.701 4.978 0 40 CJAB Cc1cc(C)c2c3c(c(=O)oc2c1)Sc1ccccc1N3 585181955 CMYIFKRBSRNJAQ-UHFFFAOYSA-N 295.363 4.618 0 40 CJAB CC1(C)CC(C(=O)N2CCCCC23CCCCCC3)C1 1537954874 VXDUPOVYQXKRNU-UHFFFAOYSA-N 277.452 4.528 0 40 CJAB Cc1ccc2c(CC(=O)Nc3ccccc3Cl)coc2c1 3483227 JIFJIEBRZZOIFS-UHFFFAOYSA-N 299.757 4.576 0 40 CJAB Cc1ccc(C(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)cc1 13631824 RKLOIWOXQBBYLS-OAHLLOKOSA-N 295.426 4.784 0 40 CJAB CCOC(=O)C=C1CCCCCCCCCCC1 19721637 JYYSXHJVYTXQEQ-UHFFFAOYSA-N 252.398 4.781 0 40 CJAB S=c1nc(Nc2ccccc2Cl)[nH]c2ccccc12 28284661 GVGDFJJYMGAZMQ-UHFFFAOYSA-N 287.775 4.689 0 40 CJAB CC[C@@H](C)c1ccc(NC(=O)[C@H]2C[C@H]3CC[C@H]2C3)cc1 102838396 PKBMSDDZEBWROC-RMRKRWHISA-N 271.404 4.575 0 40 CJAB Cc1cc(C)c([C@H](C)NC(=S)Nc2ccccc2)cc1C 223395737 BHUFNRAYFFBVEV-HNNXBMFYSA-N 298.455 4.659 0 40 CJAB c1ccc(C(CCNc2ccncc2)c2ccccc2)cc1 1482110 KMZHYAUKFHLFNY-UHFFFAOYSA-N 288.394 4.716 0 40 CJAB in-man CCCCSCC(=O)c1ccc2c(c1)Cc1ccccc1-2 2150937 LSCIGTOHYLYYAK-UHFFFAOYSA-N 296.435 4.974 0 40 CJAB CCSc1ccc([C@H](O)c2cccc(Cl)c2)cc1 4242454 XSOOEIXUUUIWDL-HNNXBMFYSA-N 278.804 4.534 0 40 CJAB C[C@H]1CC(C2=CC=CCS2)=Nc2ccccc2S1 6480859 PPVLIFKCWMAMBV-NSHDSACASA-N 273.426 4.830 0 40 CJAB Cc1ccc2occ(CC(=O)Nc3ccccc3Cl)c2c1 6809730 WGKLJWUGGWSHHI-UHFFFAOYSA-N 299.757 4.576 0 40 CJAB CC(C)=CCC/C(C)=C\Cc1cc2ccc(=O)oc2cc1O 17354491 INBMTJJPUABOQJ-AUWJEWJLSA-N 298.382 4.734 0 40 CJAB CC(C)(C)CC(C)(C)NCCNC(C)(C)CC(C)(C)C 19366523 DCRAECRBHQMGEX-UHFFFAOYSA-N 284.532 4.595 0 40 CJAB CCN1CCCC[C@H]1c1ccc(Sc2ccccc2)nc1 72217618 BTIQOZGBPFJCBZ-KRWDZBQOSA-N 298.455 4.780 0 40 CJAB O=C(O)CCCCCCCCCCCCCS 90745150 VPORVJHUQAFEIX-UHFFFAOYSA-N 260.443 4.682 0 40 CJAB Cc1ccc(-c2csc(Nc3cnccc3C)n2)s1 96124464 FDJUISBAGBBWRA-UHFFFAOYSA-N 287.413 4.627 0 40 CJAB CC(C)c1ccccc1NC(=O)c1cccc2c1CCCC2 98073338 FSRNRVDTQLYAPD-UHFFFAOYSA-N 293.410 4.941 0 40 CJAB Clc1cncc(Sc2c(Cl)cccc2Cl)n1 219075972 UIPIWUVMMAUWRQ-UHFFFAOYSA-N 291.590 4.588 0 40 CJAB Cc1cccc(NCc2cc(Cl)c(O)c(Cl)c2)c1C 409115666 KHUPHAZHCDSOAP-UHFFFAOYSA-N 296.197 4.928 0 40 CJAB C[C@@H]1C(c2ccc3ccccc3n2)=CNc2ccccc21 91545 KUHFRKQZAPVVCI-ZDUSSCGKSA-N 272.351 4.805 0 40 CJAB Clc1ccc(OC[C@@H]2CC2(Cl)Cl)c(Cl)c1 162183 RBEJKJQXLIFKMU-LURJTMIESA-N 285.985 4.566 0 40 CJAB CCC[C@@H](C)c1ccc2oc(-c3ccc(N)cc3)nc2c1 570193 SPPXMBQZWHWQAC-GFCCVEGCSA-N 280.371 4.981 0 40 CJAB c1ccc([C@H]2[C@H](c3ccccc3)N2c2ccccc2)cc1 1668727 BHAJUXABDQWRKH-PMACEKPBSA-N 271.363 4.989 0 40 CJAB CC1(CC2(C)SCCCS2)SCCCS1 1719811 JQPXNRRMZOHAJR-UHFFFAOYSA-N 280.549 4.549 0 40 CJAB Cc1cccc(NCc2ccc(Cl)cc2Cl)c1 1873035 AQFWBZNEOJGRSP-UHFFFAOYSA-N 266.171 4.914 0 40 CJAB CSc1ccc(C(=O)CCc2ccc(C)c(C)c2)cc1 2517641 SGAPBFDUCHTEJG-UHFFFAOYSA-N 284.424 4.841 0 40 CJAB C[C@H](Oc1ccccc1)n1cccc1-c1ccccc1 5672243 YGMGBADJRYDEGG-HNNXBMFYSA-N 263.340 4.753 0 40 CJAB CCc1ccc(NC(=S)N[C@@H](CC)c2ccccc2)cc1 6941825 KLUZGJUMLKXCGE-KRWDZBQOSA-N 298.455 4.687 0 40 CJAB Cc1ccc(C)c(NC(=S)NC2CCCCCCC2)c1 13818544 WKGXFWOAAHINLK-UHFFFAOYSA-N 290.476 4.703 0 40 CJAB CCc1ccc(O[C@@H](C)CNc2cc(C)ccc2C)cc1 19737788 RCAIUMSWYATVTH-INIZCTEOSA-N 283.415 4.745 0 40 CJAB CCc1ccccc1NCc1cc(Cl)ccc1OC 35180133 VNLMOAMNQFCNRX-UHFFFAOYSA-N 275.779 4.523 0 40 CJAB Cc1ccc([C@@H](O)c2ccc(Cl)c(Cl)c2)cc1C 42351965 JGHWULOUJLOLMC-OAHLLOKOSA-N 281.182 4.692 0 40 CJAB C1=C(c2ccccc2)N=N[C@@H]1C1=C[C@@H](c2ccccc2)N=N1 68602966 IDVLLROJEOLIJR-YJBOKZPZSA-N 286.338 4.953 0 40 CJAB CCNc1cccc(-c2nc3cc(C)cc(C)c3o2)c1 226284458 XPHIIFJLTBRKBF-UHFFFAOYSA-N 266.344 4.543 0 40 CJAB O=C(CCC1CCCC1)c1ccc(Br)c(F)c1 304113770 XZMSEVPOLWELCI-UHFFFAOYSA-N 299.183 4.741 0 40 CJAB CC[C@@H](C(=O)Nc1ccc(C)c(Cl)c1)c1ccccc1 311543 LBAVUDMSCZAACJ-OAHLLOKOSA-N 287.790 4.781 0 40 CJAB CC(C)OC(=O)Oc1cc(Cl)c(Cl)cc1Cl 1641208 NVIRHLCJVYRKHH-UHFFFAOYSA-N 283.538 4.571 0 40 CJAB O=C(Cc1cccc2ccccc12)NC1CCCCCCC1 3331910 GZFCWQRQHJTGNY-UHFFFAOYSA-N 295.426 4.611 0 40 CJAB Cc1cc(Cl)c2cc(Oc3ccccc3)ccc2n1 11757230 VKHHSBAHVMIEFM-UHFFFAOYSA-N 269.731 4.989 0 40 CJAB O=C(c1ccccc1)c1ccccc1-c1cccc(F)c1 26897554 CXYYBCNHTKXGPA-UHFFFAOYSA-N 276.310 4.724 0 40 CJAB O=C(C[C@@H]1C=CCC1)Nc1ccc2c(c1)Cc1ccccc1-2 32739254 ATQYEGNNBBBSNI-CQSZACIVSA-N 289.378 4.553 0 40 CJAB CC(C)CN1CCC[C@H]1c1ccc(Nc2ccccc2)nc1 72214082 XCWRIAFRGWQKQG-SFHVURJKSA-N 295.430 4.618 0 40 CJAB Cc1ccc(C(=O)N[C@H](C)c2cc(C)c(C)cc2C)c(C)c1 223497285 UHYLOAOVFYICQK-QGZVFWFLSA-N 295.426 4.720 0 40 CJAB CSc1ccc(NC(=S)SC(C)C)cc1Cl 5732975 IBCJWGQNUMMXCO-UHFFFAOYSA-N 291.894 4.900 0 40 CJAB COc1ccc2nc(/C=C/c3sccc3C)sc2c1 8322215 LDQXPPMFDLWOHT-AATRIKPKSA-N 287.409 4.845 0 40 CJAB Cc1ccc(C(=O)Nc2ccccc2C(C)C)cc1F 14181512 YGQJRWLCLZECSB-UHFFFAOYSA-N 271.335 4.510 0 40 CJAB Cc1cccc2[nH]c([C@H](C)Oc3ccccc3Cl)nc12 16903906 IFYQJCWCCIOQLI-NSHDSACASA-N 286.762 4.665 0 40 CJAB COc1c(Cl)cc(-c2nc3ccccc3o2)cc1Cl 28964921 FSODAEQVMAJZBU-UHFFFAOYSA-N 294.137 4.810 0 40 CJAB C[C@@H](Nc1ncc(-c2ccccc2)s1)c1ccccc1 72307745 ZFEFUGVCOSKFGA-CYBMUJFWSA-N 280.396 4.983 0 40 CJAB Cc1cccc2sc(Cc3ccc(Cl)cc3)nc12 73638816 HIBMLBOHRHITFP-UHFFFAOYSA-N 273.788 4.849 0 40 CJAB Cc1cc(F)ccc1-c1ccc(Br)cc1 95728099 DMZYTJIJPISZOF-UHFFFAOYSA-N 265.125 4.564 0 40 CJAB Cc1cc(-c2csc(NCc3ccccc3)n2)c(C)o1 96124490 HBYXHFZKOXBCTL-UHFFFAOYSA-N 284.384 4.632 0 40 CJAB C[C@@H]1[C@@H](NC(=O)c2ccc(-c3ccccc3)o2)CCC[C@H]1C 104130329 PEVCRSCXYSGEJZ-YCPHGPKFSA-N 297.398 4.501 0 40 CJAB CCCC[C@@H](CC)C(=O)c1cc(C)c(OC)c(C)c1 213583849 VECZNMKASGWNGB-CQSZACIVSA-N 262.393 4.711 0 40 CJAB Clc1ccccc1[C@@H]1Nc2ccccc2[C@@H]2OCCC[C@H]12 409189114 ITBCYHMQMFFQPH-JLSDUUJJSA-N 299.801 4.975 0 40 CJAB CC[C@@H](C(=O)c1ccc(OC(F)F)cc1)c1ccccc1 575360326 BNBDVTUXSUEGBX-OAHLLOKOSA-N 290.309 4.665 0 40 CJAB Cc1cc(C)cc(OC(=O)c2ccc(C(C)(C)C)cc2)c1 129711 VNEQEYNRXMLBCV-UHFFFAOYSA-N 282.383 4.820 0 40 CJAB Cc1cccc(Cc2ncc(C(F)(F)F)cc2Cl)c1 1396689 GNZHPIJKWIYIND-UHFFFAOYSA-N 285.696 4.653 0 40 CJAB CC[C@H](C)n1c(COc2ccccc2)nc2ccccc21 1470620 DZIVVTMXMCALML-AWEZNQCLSA-N 280.371 4.586 0 40 CJAB Clc1ccc([C@@H]2Nc3ccccc3[C@@H]3OCCC[C@H]23)cc1 7098220 DSFLYERGGXHKMK-NJAFHUGGSA-N 299.801 4.975 0 40 CJAB Cc1ccc(CNC2c3ccccc3-c3ccccc32)cc1 7390454 FKOCAHPUCHALBJ-UHFFFAOYSA-N 285.390 4.855 0 40 CJAB CCCC[C@H](CC)Oc1ccc(N)cc1C(F)(F)F 8702488 VIMRWXXNLDXZKL-NSHDSACASA-N 275.314 4.635 0 40 CJAB CC(C)=CCC/C(C)=C\COC(=O)c1ccccc1 15120479 YDVXYTIIPGKIJP-QINSGFPZSA-N 258.361 4.536 0 40 CJAB endogenous,in-man CCCCN1CCCC[C@H]1c1cnc2ccccc2c1 72219590 AWFYAKZEQBVORD-SFHVURJKSA-N 268.404 4.562 0 40 CJAB CSc1ccc(CCC(=O)c2cccc(C)c2)cc1 85651868 HZSMEWFOSVEYHX-UHFFFAOYSA-N 270.397 4.532 0 40 CJAB O=C1[C@H]2CCC[C@H]1[C@H](c1ccccc1)C=C2c1ccccc1 100488269 ZONFECJLZRPDKO-FHWLQOOXSA-N 288.390 4.853 0 40 CJAB C[C@@]12CCC[C@H]1[C@@H]1C[C@H](O)[C@H]3CCCC[C@]3(C)[C@H]1CC2 118923483 YWCJOFRPTFJZBC-VROKRIHVSA-N 276.464 4.780 0 40 CJAB CCCC[C@@H](CC)C(=O)c1c(F)c(F)c(F)c(F)c1F 575358569 FQNWJKAXJIAIIO-SSDOTTSWSA-N 294.263 4.781 0 40 CJAB CCOc1ccc2c(c1)c(C(C)=O)c(C)n2-c1ccccc1 536430 AWRZIASBQFCBIS-UHFFFAOYSA-N 293.366 4.540 0 40 CJAB Cc1ccc(C(=O)Nc2ccc(Cl)cc2Cl)c(C)c1 557923 LAHDHQCEFFLDFK-UHFFFAOYSA-N 294.181 4.863 0 40 CJAB FC(F)(F)c1cccc(-c2ccc3ccccc3n2)c1 1386545 HHYIUGQFXUVOPD-UHFFFAOYSA-N 273.257 4.921 0 40 CJAB CCCCC(=O)O[C@H](C)COc1ccc([C@@H](C)CC)cc1 1584022 VIMOQPXPTCZSRB-LSDHHAIUSA-N 292.419 4.701 0 40 CJAB O=C(c1ccccc1Cl)c1cccc2ccccc12 1729839 WYBLTMAVWDQIEG-UHFFFAOYSA-N 266.727 4.724 0 40 CJAB Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)o1 2648261 XQCWESQSUMRTBC-UHFFFAOYSA-N 277.323 4.507 0 40 CJAB O=C(CSc1ccc2ccccc2c1)Nc1ccccc1 3382575 SOBKIAWSKVVYTO-UHFFFAOYSA-N 293.391 4.571 0 40 CJAB CC1=C(c2c(C)sc(C)c2C(=O)O)[C@H](C)CCC1 4019228 LTZPSPMFLLFISQ-MRVPVSSYSA-N 264.390 4.657 0 40 CJAB CSc1cc(CC(C)(C)C)c2cccc(F)c2n1 5383628 ZBAHULXBSQXZJF-UHFFFAOYSA-N 263.381 4.684 0 40 CJAB CCCc1nc2ccccc2n1Cc1cc(C)ccc1C 5545678 VSOSVPNCMYYLFV-UHFFFAOYSA-N 278.399 4.654 0 40 CJAB CCCCN(C(=O)c1ccc(C)cc1)C1CCCCC1 6264248 OBMQRWICHQDVBL-UHFFFAOYSA-N 273.420 4.570 0 40 CJAB CCc1ccccc1NC(=O)Cc1ccc2ccccc2c1 7724203 CTVSNWLCUKZGEH-UHFFFAOYSA-N 289.378 4.583 0 40 CJAB Cc1ccc(CCC(=O)Nc2ccccc2C)cc1Cl 12459481 QFOGIPVWBWVTGT-UHFFFAOYSA-N 287.790 4.528 0 40 CJAB Cc1cc(Cl)ccc1NC(=O)Nc1cc(F)ccc1F 51354440 TZZKODGPPKCSHZ-UHFFFAOYSA-N 296.704 4.571 0 40 CJAB CCCC1N(c2ccc(C)cc2)CCN1c1ccc(C)cc1 59843771 YCJSTPHOMRNXMW-UHFFFAOYSA-N 294.442 4.756 0 40 CJAB CCCN1CCCC[C@@H]1c1cccnc1SC(C)(C)C 72217439 CIMNBIUUCLKAMY-OAHLLOKOSA-N 292.492 4.909 0 40 CJAB O=C(c1ccccc1)c1ccc(SC2CCCCC2)nc1 72225718 AKGORZOIODOOOF-UHFFFAOYSA-N 297.423 4.737 0 40 CJAB Cc1ccc2oc(-c3ccc(Cl)c(C)c3)nc2c1 206608588 SBQAANKHEUYSKV-UHFFFAOYSA-N 257.720 4.765 0 40 CJAB CCCC[C@@H](CC)C(=O)c1ccc(F)c(Cl)c1 575357488 GFDSCFZFNXKVJJ-SNVBAGLBSA-N 256.748 4.878 0 40 CJAB Cc1cc(OC(=O)c2ccc(Cl)cc2)ccc1Cl 136821 WIRYCLNKXBJLEZ-UHFFFAOYSA-N 281.138 4.521 0 40 CJAB CCc1ccc(-c2csc(Nc3ccc(C)cn3)n2)cc1 202120 QALMEPPDHHSPTH-UHFFFAOYSA-N 295.411 4.820 0 40 CJAB Fc1ccc(-c2ccc(SCc3ccccc3)nn2)cc1 4356355 FKOZAKBUEWVXFM-UHFFFAOYSA-N 296.370 4.575 0 40 CJAB CCc1ccc(Nc2nc(-c3ccncc3)cs2)cc1 4688517 BLQFBZSARJVCAZ-UHFFFAOYSA-N 281.384 4.511 0 40 CJAB CC(=O)c1cccc(Nc2cc(C)nc3c(C)cccc23)c1 6044868 BKXVJMHZIOOGCZ-UHFFFAOYSA-N 290.366 4.798 0 40 CJAB Cc1ccc(C)c(NC(=S)Nc2cc(C)ccc2F)c1 6965440 WODMXAPTRALHLJ-UHFFFAOYSA-N 288.391 4.560 0 40 CJAB O=C(c1cccc(Cl)c1)c1cc(Cl)cc(Cl)c1 15441610 XAUIVVKXAFICGX-UHFFFAOYSA-N 285.557 4.878 0 40 CJAB O=C(c1cc(Cl)cc(Cl)c1)c1cc(F)ccc1F 36940276 FLYZXSFRRKOSGM-UHFFFAOYSA-N 287.092 4.503 0 40 CJAB CCCCCCOc1ccc(C(=O)c2cccc(C)n2)cc1 45028499 WSGWESQWGIELBM-UHFFFAOYSA-N 297.398 4.580 0 40 CJAB Cc1ccc2nc(-c3ccccc3Cl)sc2c1 45923426 OQIHQYTTZGPLKA-UHFFFAOYSA-N 259.761 4.925 0 40 CJAB Cc1cc2nc(Nc3nc4ccccc4s3)oc2cc1C 57352507 CAZGBWHSUHBMOU-UHFFFAOYSA-N 295.367 4.798 0 40 CJAB FC(F)(F)Sc1c[nH]c2ccc(Br)cc12 1848351064 HYMBLBXFKLFOJX-UHFFFAOYSA-N 296.111 4.542 0 40 CJAB Cc1cccc2c1O[C@]1(C=C2)N(C)c2ccccc2C1(C)C 2294626 VDCNNBZHCRPKBJ-FQEVSTJZSA-N 291.394 4.525 0 40 CJAB Cc1cc(C)cc(N2COc3ccc4ccccc4c3C2)c1 2374170 QCOGIMPBROIFON-UHFFFAOYSA-N 289.378 4.813 0 40 CJAB CC(/C=N/Nc1nc2ccccc2s1)=C\c1ccccc1 5369429 ZBSZKSPLYBFYCD-GTSFMQCKSA-N 293.395 4.798 0 40 CJAB Cc1cccc(C(=O)Nc2c(C)cccc2C(C)C)c1 5754990 ULOYWBCBYZUNII-UHFFFAOYSA-N 267.372 4.679 0 40 CJAB Cc1coc2cc3oc(=S)c4c(c3cc12)CCC4 13693461 WPUANUNQHHCVSD-UHFFFAOYSA-N 256.326 4.706 0 40 CJAB CC(=O)c1ccc2cccc3nc(-c4ccccc4)[nH]c1c23 18195801 PPHGCFVKKCBYQX-UHFFFAOYSA-N 286.334 4.586 0 40 CJAB CCc1ccc(C(=O)c2cc(Cl)cc(Cl)c2)cc1 37358192 PSEVFIPJOVECMZ-UHFFFAOYSA-N 279.166 4.787 0 40 CJAB CC1=Nc2c(c(O)nn2C2CCCCC2)[C@H](C(C)C)S1 71285441 XJAUECFRXBCOQA-ZDUSSCGKSA-N 293.436 4.588 0 40 CJAB Cc1c(Cl)cccc1C(=O)c1cccc(F)c1Cl 95916350 MRJZUIOWGLUESI-UHFFFAOYSA-N 283.129 4.672 0 40 CJAB Cc1ccc2c(c1)C1(CC2)CCN(Cc2ccsc2)CC1 96052541 VBVBAHYBYLARTI-UHFFFAOYSA-N 297.467 4.537 0 40 CJAB CC(C)c1ccc([C@@H]2OCC(C)(C)[C@H](C(C)C)O2)cc1 1681908 JLPFDSHXIBDIFQ-DLBZAZTESA-N 276.420 4.906 0 40 CJAB CCCCC[C@@H](Oc1ccc(Cl)cc1C)C(=O)OCC 1732196 SSNOEHAOMJZHSD-OAHLLOKOSA-N 298.810 4.539 0 40 CJAB CCC[C@H](C)NC(=O)c1oc2c(ccc3ccccc32)c1C 3344751 MYVCHKVNEBWLLC-LBPRGKRZSA-N 295.382 4.813 0 40 CJAB CCCn1c(/C=C/c2ccccc2OC)nc2ccccc21 5021944 JYBIVTLYEOPUFU-OUKQBFOZSA-N 292.382 4.625 0 40 CJAB CCOP(=O)(OCC)[C@H]1C[C@H](C(C)C)CC[C@@H]1C 5081045 REXGYHOBBJKDRC-MJBXVCDLSA-N 276.357 4.713 0 40 CJAB Cc1ccc(C)c(CC(=O)Nc2ccc(C(C)C)cc2)c1 20039551 JYRLMGRSSZUMFA-UHFFFAOYSA-N 281.399 4.608 0 40 CJAB Cc1cc(Cl)ccc1C(=O)c1ccc(Cl)cc1 95916468 TXTTXOSCLORWDK-UHFFFAOYSA-N 265.139 4.533 0 40 CJAB COc1cc(Cl)c2[nH]c(-c3cccc(Cl)c3)nc2c1 216915382 JFHVGIRMFIYWCT-UHFFFAOYSA-N 293.153 4.545 0 40 CJAB O=C(Oc1ccc2ccccc2c1)c1cc2ccccc2o1 133175 MLVOFANSHSCTTF-UHFFFAOYSA-N 288.302 4.805 0 40 CJAB CCOc1ccc(Nc2cc(C)nc3ccc(C)cc23)cc1 303318 PBEQKEBQBBDWRC-UHFFFAOYSA-N 292.382 4.994 0 40 CJAB Cc1cccc(OCc2cc(-c3ccccc3)no2)c1C 1398125 SCZIQQZVDVSYDZ-UHFFFAOYSA-N 279.339 4.537 0 40 CJAB Cc1ccc(NC(=O)[C@H](c2ccccc2)C2CCCC2)cc1 2209390 HZYSFSHMLOFYAD-LJQANCHMSA-N 293.410 4.908 0 40 CJAB Cc1ccc(C(=O)CCc2cccc(C)c2C)c(C)c1 2517441 DFWHZWAOPNKVQE-UHFFFAOYSA-N 266.384 4.736 0 40 CJAB Cc1cccc(NC(=S)N[C@@H](C)c2ccc(C)cc2C)c1 6967539 XSALJWYAOVUWFR-HNNXBMFYSA-N 298.455 4.659 0 40 CJAB CC(C)(C)c1ccc(CCC(=O)Nc2ccccc2)cc1 10334764 IOGRKPXASLOEIC-UHFFFAOYSA-N 281.399 4.555 0 40 CJAB Cc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1 11631562 SQAHKQIPGOYAFH-UHFFFAOYSA-N 252.357 4.524 0 40 CJAB Cc1cccc(C(=O)N[C@@H](C)c2ccc(Cl)s2)c1C 33191642 VNRHETLYJZVDBF-NSHDSACASA-N 293.819 4.509 0 40 CJAB CC[C@@H](C)c1ccc(NC(=O)[C@H]2C[C@@H]3CC[C@@H]2C3)cc1 100562717 PKBMSDDZEBWROC-SMKXDYDZSA-N 271.404 4.575 0 40 CJAB CCOc1ccc(CNc2ccc(C)c(C)c2)cc1OCC 106956531 BBQLRZIUVDGYRD-UHFFFAOYSA-N 299.414 4.713 0 40 CJAB FC(F)(F)c1cc(Br)c2c(Cl)c[nH]c2c1 238584519 CRCKLJASPBWVNN-UHFFFAOYSA-N 298.489 4.603 0 40 CJAB O=C(Nc1ccc2ccccc2c1)[C@H]1C[C@@H]1c1ccccc1 1021221 NBWLELSZMLXHLO-MOPGFXCFSA-N 287.362 4.582 0 40 CJAB CC[C@@H](C)Cn1c(-c2ccc(OC)cc2)nc2ccccc21 1473071 NYGYLARQUDBCOF-CQSZACIVSA-N 294.398 4.758 0 40 CJAB CC(C)=CCC[C@@]1(C)OCC(C)(C)[C@H](C(C)C)O1 1677970 VFXVWOVFTSEQQQ-HOCLYGCPSA-N 254.414 4.547 0 40 CJAB O=C(Nc1ccc2oc3ccccc3c2c1)C1CCCC1 3361083 BHAGRUWWVWQJRG-UHFFFAOYSA-N 279.339 4.715 0 40 CJAB c1ccc([C@@H]2Nc3ccccc3[C@H]2c2ccccc2)cc1 3852521 RDJYFYCVYVTEKD-UXHICEINSA-N 271.363 4.985 0 40 CJAB biogenic Cc1ccc(Oc2ccccc2NC(=O)C2CCC2)cc1 6267109 YEPTXTNOWLXURB-UHFFFAOYSA-N 281.355 4.526 0 40 CJAB Cc1ccc(CCC(=O)Nc2cccc3ccccc23)cc1 10333846 VKDOTAKQYKHXQS-UHFFFAOYSA-N 289.378 4.720 0 40 CJAB Cc1ccc(NCc2cccc(F)c2)c(Br)c1 19901558 RVHZSGZEBGLYKE-UHFFFAOYSA-N 294.167 4.509 0 40 CJAB C/C(=C\c1nc(-c2c(F)cccc2F)no1)c1ccccc1 23343310 HRUDJJDRQNMZQN-ZHACJKMWSA-N 298.292 4.575 0 40 CJAB CCCCC/C=C\C[C@H](O)/C=C/CCCCCCC(=O)O 33954988 XUDNDTZOWNNWHA-NDTUJAEZSA-N 296.451 4.855 0 40 CJAB biogenic,in-vitro Cc1cc(C)c(C(=O)Nc2ccccc2Cl)cc1C 225638637 ZTYQLZKXYMEAHA-UHFFFAOYSA-N 273.763 4.518 0 40 CJAB Cc1c(C(=O)C2CCCCC2)cccc1C(F)(F)F 575360153 FUSWEQNFHKIHGB-UHFFFAOYSA-N 270.294 4.777 0 40 CJAB CN1/C(=C/C=C2\C=Nc3ccccc32)Sc2ccccc21 585672792 CLFQVVCJSPDMJD-IWIADCQQSA-N 290.391 4.869 0 40 CJAB Clc1ccccc1COc1ccc(Br)cc1 95246 BOWMLVAOJWGXMT-UHFFFAOYSA-N 297.579 4.682 0 40 CJAB Cc1ccc(-c2nnc(SCC3CCCCC3)o2)cc1 411423 DVDDATYAKAQYIR-UHFFFAOYSA-N 288.416 4.717 0 40 CJAB CCCCCC(=O)Nc1ccc(-c2csc(C)n2)cc1 3591850 IXZFOADAPGZZFE-UHFFFAOYSA-N 288.416 4.637 0 40 CJAB CC(C)(C)c1ccc(/C=C/C(=O)Nc2cccc(F)c2)cc1 5383824 UWEZQBWBBLSSBA-FMIVXFBMSA-N 297.373 4.775 0 40 CJAB O=Cc1ccc(-c2ccc(Cl)cc2Cl)s1 5554961 ZFWCMMBAYDTFHL-UHFFFAOYSA-N 257.141 4.534 0 40 CJAB CC(C)(C)c1cccc(Oc2ccccc2C=O)c1 37428886 MYBWLILIBMGZKP-UHFFFAOYSA-N 254.329 4.589 0 40 CJAB Brc1ccc2[nH]c3c(c2c1)CCCCCC3 57326575 RUKJUCNUNAMZLR-UHFFFAOYSA-N 278.193 4.589 0 40 CJAB CC(C)c1nsc(Oc2ccc(-c3ccccc3)nc2)n1 92694560 KQGVPVDXDHUCMD-UHFFFAOYSA-N 297.383 4.516 0 40 CJAB CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc(F)cc2)cc1 44746 BCSPMKZEIWLDBW-AWNIVKPZSA-N 297.373 4.775 0 40 CJAB Fc1c(F)c2c(c(F)c1Cl)Oc1ccccc1O2 2483195 YCOSVLJOXVMVIP-UHFFFAOYSA-N 272.609 4.655 0 40 CJAB Cc1ccccc1CCC(=O)c1cccc(C(F)(F)F)c1 2516391 YTNHRZSPPQXLKT-UHFFFAOYSA-N 292.300 4.829 0 40 CJAB O=C(CCc1ccc(F)cc1)c1cc(Cl)ccc1Cl 2517408 NERURKHAQDRVSH-UHFFFAOYSA-N 297.156 4.948 0 40 CJAB Cc1ccc(C(=O)CCc2c(C)cccc2C)cc1C 2517600 NALYIAIBQUNRCT-UHFFFAOYSA-N 266.384 4.736 0 40 CJAB Clc1ccccc1/C=C/c1nc(-c2ccccc2)no1 6496246 WTAJEHRVTWKGSJ-ZHACJKMWSA-N 282.730 4.560 0 40 CJAB Cc1cccc(C(C)C)c1NC(=O)[C@@H](C)Oc1ccccc1 7264168 GYXUTHZJEZSRGI-OAHLLOKOSA-N 297.398 4.524 0 40 CJAB Cc1cccc(C)c1NC(=O)CCc1ccccc1Cl 10457850 LIRBUNACJCCKJD-UHFFFAOYSA-N 287.790 4.528 0 40 CJAB CCc1ccccc1NC(=O)C1(c2ccccc2)CCCC1 20096535 AMTSXGQUAZUCEV-UHFFFAOYSA-N 293.410 4.700 0 40 CJAB CC(C)[C@H](NC(=O)C1CCC1)c1ccc(C(C)(C)C)cc1 23200366 GUJRFESAOUAVHA-KRWDZBQOSA-N 287.447 4.598 0 40 CJAB COc1ccc(-c2c[nH]c(=S)n2-c2ccc(C)cc2)cc1 26424356 BTWDJKORWDAOGZ-UHFFFAOYSA-N 296.395 4.519 0 40 CJAB Fc1ccccc1-c1nc2c(Cl)ccc(Cl)c2[nH]1 73634662 POUYARMCYPJYBA-UHFFFAOYSA-N 281.117 4.676 0 40 CJAB CCCc1ccc(-c2ccc(C(=O)C(F)F)cc2)cc1 575243179 VEKMGXVIKUJGMV-UHFFFAOYSA-N 274.310 4.754 0 40 CJAB Cc1ccc2cccc(SCc3ccc(F)cc3)c2n1 267341 KGMHORZBDCURKE-UHFFFAOYSA-N 283.371 4.975 0 40 CJAB CC[C@H](C(=O)Nc1ccc(C)c(Cl)c1)c1ccccc1 311541 LBAVUDMSCZAACJ-HNNXBMFYSA-N 287.790 4.781 0 40 CJAB CC(C)(C)C(=O)CSc1nc(-c2ccccc2)cs1 1428323 ZCEIKTWRNUEJBZ-UHFFFAOYSA-N 291.441 4.517 0 40 CJAB CCCc1nc2ccccc2n1Cc1ccc(Cl)cc1 1473051 BMNMZXYSSIGUKL-UHFFFAOYSA-N 284.790 4.691 0 40 CJAB CC(C)(C)CC(C)(C)NCc1ccc(Cl)cc1 1687219 LGIITDSYZJRSSX-UHFFFAOYSA-N 253.817 4.644 0 40 CJAB Cc1c(-c2ccccc2Cl)c(=O)oc2ccc(F)cc12 2243265 PPLZAAXHEYFWFX-UHFFFAOYSA-N 288.705 4.561 0 40 CJAB C/C(Cl)=C\Cc1c(C)nc2c(C)cccc2c1S 6217798 SSVJUXKHJQHUPX-JXMROGBWSA-N 277.820 4.825 0 40 CJAB Clc1ccc(-c2csc(-c3ccccn3)n2)cc1 6809619 SQTRQBDBNAQWHG-UHFFFAOYSA-N 272.760 4.526 0 40 CJAB CCc1ccc(-c2nc3ccc(C)c(C)c3o2)cc1 73639613 HVRNJEPYFQVIHJ-UHFFFAOYSA-N 251.329 4.674 0 40 CJAB c1ccc(CN[C@H]2CC[C@H](c3ccccc3)CC2)cc1 166077401 VUAXLQTVMNSPPT-KDURUIRLSA-N 265.400 4.503 0 40 CJAB Cc1ccc(C)c([C@@H](C)NC(=O)c2cc(C)c(C)cc2C)c1 225648885 BLDAJSVEDBRPRX-QGZVFWFLSA-N 295.426 4.720 0 40 CJAB CC(C)c1c(C(F)(F)F)nc2ccc(Cl)cc2c1O 685938411 RAEJRFSTUSJRNE-UHFFFAOYSA-N 289.684 4.736 0 40 CJAB CCCCc1ccc(NC(=S)N2CCCC[C@H]2C)cc1 2324775 IROJMQHRKLXDSQ-CQSZACIVSA-N 290.476 4.600 0 40 CJAB CCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1 3549525 UBYZZPNPCRXENL-UHFFFAOYSA-N 293.288 4.520 0 40 CJAB c1ccc2c(c1)oc1c(NC3CCCCCC3)ncnc12 6542414 JIJDPEHUXDWKCM-UHFFFAOYSA-N 281.359 4.511 0 40 CJAB CCOc1ccc(Cl)cc1CN[C@@H](C)c1ccccc1 8324593 MHKMNYMLIHBFKZ-ZDUSSCGKSA-N 289.806 4.590 0 40 CJAB Cc1cccc(C(=O)N[C@H](C)c2ccc(Cl)s2)c1C 33191641 VNRHETLYJZVDBF-LLVKDONJSA-N 293.819 4.509 0 40 CJAB O=C(Nc1ccccc1F)c1ccc(-c2ccccc2)cc1 128574 PACADLRACZCJQJ-UHFFFAOYSA-N 291.325 4.745 0 40 CJAB CCC(C)(C)[C@H]1CCc2sc3ncnc(Cl)c3c2C1 536205 AZNVQPBZEKYTDU-VIFPVBQESA-N 294.851 4.886 0 40 CJAB Cc1nc2ccccc2cc1OCc1ccc(Cl)cc1 4051023 WOEUZTGLEQYFPT-UHFFFAOYSA-N 283.758 4.776 0 40 CJAB CC[C@@H](C)c1ccccc1NC(=O)NC1CCCCC1 16611269 PHOJZBPKDHBGCL-CYBMUJFWSA-N 274.408 4.654 0 40 CJAB Cc1ccc([C@@H](C)NC(=O)c2ccc(C(C)(C)C)cc2)cc1 20036325 ZNBXRAGULYHRBQ-OAHLLOKOSA-N 295.426 4.784 0 40 CJAB Clc1ccc(Oc2ncnc3ccccc23)c(Cl)c1 24534434 HVVHCCYKMBDPDM-UHFFFAOYSA-N 291.137 4.729 0 40 CJAB CCCOc1cccc(CNc2ccc(C)cc2C)c1 32117803 ZQAHEXAKDPXWSP-UHFFFAOYSA-N 269.388 4.704 0 40 CJAB O=C(Nc1ccccc1SC(F)F)C1CCCCC1 32986549 FBQXPPMNOXVFON-UHFFFAOYSA-N 285.359 4.520 0 40 CJAB FC(F)(F)c1ccc2cc(-c3ccccc3)[nH]c2c1 38213230 ZVXGTNICAFZWJF-UHFFFAOYSA-N 261.246 4.854 0 40 CJAB C[C@H]1Cc2ccccc2N1c1ccc(Br)cc1 95915781 YOXKBJRKALBPKP-NSHDSACASA-N 288.188 4.532 0 40 CJAB Cc1nnc(CS[C@@H](C)c2ccc3ccccc3c2)o1 96467797 RNKMGOIVPYXTLP-NSHDSACASA-N 284.384 4.526 0 40 CJAB CC(C)(C)c1ccc(Nc2nc3ccccc3o2)cc1 145876060 GNDGGWKEARHOET-UHFFFAOYSA-N 266.344 4.869 0 40 CJAB Clc1ccc(OC[C@H]2CC2(Cl)Cl)c(Cl)c1 162182 RBEJKJQXLIFKMU-ZCFIWIBFSA-N 285.985 4.566 0 40 CJAB C[C@@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@]34C)[C@@H]1CC(=O)C2 34199071 UYNXNPZDSGEDON-VAFLDVPESA-N 274.448 4.988 0 40 CJAB Cc1ccc(C(=O)c2cc(Cl)cc(Cl)c2)cc1 34976819 PKHLPGHYWTUEQV-UHFFFAOYSA-N 265.139 4.533 0 40 CJAB CC(C)CN1CCCC[C@@H]1c1cccnc1SC(C)C 72217563 DNZNTJDRIOOKQA-MRXNPFEDSA-N 292.492 4.765 0 40 CJAB FC(F)(F)C(F)(F)c1ccc(Cl)c(Cl)c1 139374218 WXDXCHKMWLTVJX-UHFFFAOYSA-N 265.008 4.648 0 40 CJAB Oc1c(Cl)cc(Cl)c2scc(Cl)c12 228954399 FYBRHSUSJALDCC-UHFFFAOYSA-N 253.537 4.567 0 40 CJAB CCOc1ccccc1-c1ccc(C(=O)O)c(CC(C)C)c1 257231908 GIQXDFLJDSJODS-UHFFFAOYSA-N 298.382 4.649 0 40 CJAB CC(C)C[C@@H](N)C1(c2c(Cl)cccc2Cl)CCC1 1772714848 ACDJOUPMISSPMH-CYBMUJFWSA-N 286.246 4.789 0 40 CJAB c1ccc([C@@H]2Nc3ccccc3Oc3ccccc32)cc1 346881 TZWWBMJXJLCSNR-IBGZPJMESA-N 273.335 4.994 0 40 CJAB CSc1ccc(/C=C2\C=Cc3ccccc32)cc1 1711748 BLDWJYPPZFJELO-NTCAYCPXSA-N 250.366 4.976 0 40 CJAB c1ccc(NNc2ccc3c(c2)Cc2ccccc2-3)cc1 1717031 BHAKLIHFPLHVAD-UHFFFAOYSA-N 272.351 4.697 0 40 CJAB CCCCCn1c(Cc2ccccc2)nc2ccccc21 2695520 YOKNSTXRZUKQJS-UHFFFAOYSA-N 278.399 4.817 0 40 CJAB Cc1ccc(NC(=S)Nc2cccc(C)c2C)cc1F 6968172 OHQYZKBCUXRTHI-UHFFFAOYSA-N 288.391 4.560 0 40 CJAB Cc1ccc(NC(=O)Nc2ccc3nc(C)sc3c2)cc1 18172462 JFZVJBNZFYEGBU-UHFFFAOYSA-N 297.383 4.557 0 40 CJAB Cc1cc(C)c2nc(Nc3cccc(O)c3)cc(C)c2c1 41127836 QCOMRKVKIMMTGO-UHFFFAOYSA-N 278.355 4.609 0 40 CJAB CC[C@@H](C)c1cc(Cl)ccc1OCCC1CCNCC1 42771082 ODBXNEREXZMIAF-CYBMUJFWSA-N 295.854 4.622 0 40 CJAB COc1ccc(CNc2cc(C)ccc2C)cc1Cl 86583641 DZFUJGWBMDHMKQ-UHFFFAOYSA-N 275.779 4.578 0 40 CJAB CCCc1ccc(Oc2ccc(C(C)=O)cc2)cc1 90423816 CPDZXXLSCUUVMF-UHFFFAOYSA-N 254.329 4.634 0 40 CJAB C[C@H]1CC(=O)Oc2c1cc(C(C)(C)C)cc2C(C)(C)C 96171828 NFQHWKSUWRLWKH-NSHDSACASA-N 274.404 4.694 0 40 CJAB CN[C@@H](C)CC12C[C@@H]3CC(C[C@H](C3)C1)[C@@H]2c1ccccc1 100099103 HMQZDEVWTFIVEX-KXSMYVJNSA-N 283.459 4.595 0 40 CJAB CC[C@@H](C)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 196727707 ZOQOURJGEWOSAG-SSDOTTSWSA-N 298.226 4.953 0 40 CJAB CC(C)(C)c1ccc(CCC(=O)NCC2=CCCCC2)cc1 224039164 WAJGCIXMXBNKSQ-UHFFFAOYSA-N 299.458 4.533 0 40 CJAB C[C@@H](Sc1nc2ccc(N)cc2s1)c1ccccc1 80083 OZRIVGYBUYILEO-SNVBAGLBSA-N 286.425 4.732 0 40 CJAB Cc1ccc(C)c(OC(=O)c2ccc(C(C)(C)C)cc2)c1 363639 PHXUYDOWVQCNOI-UHFFFAOYSA-N 282.383 4.820 0 40 CJAB Cc1ccc(C(=O)Nc2cc(Cl)ccc2C)c(C)c1 557921 KRZYBKSRLUEWHK-UHFFFAOYSA-N 273.763 4.518 0 40 CJAB CCCC[C@H](CC)C(=O)Nc1cccc2ccccc12 2086073 URBBQRYCFKFMMI-AWEZNQCLSA-N 269.388 4.995 0 40 CJAB CCCCCCC(=O)c1ccc(Br)cc1 2565001 LDVBFPQTLJKTLV-UHFFFAOYSA-N 269.182 4.602 0 40 CJAB Cc1ccc(NC(=O)c2cc3cc(Cl)ccc3o2)cc1 5016943 VZEGYQXCQSXHBJ-UHFFFAOYSA-N 285.730 4.647 0 40 CJAB CCCCc1ccc(C(=O)c2ccccc2Cl)cc1 36940908 LAQNAVSVKINOMC-UHFFFAOYSA-N 272.775 4.914 0 40 CJAB Cc1ccc(NC(=S)NC(C(C)C)C(C)C)cc1Cl 225326678 PPYABZDPLYXVEN-UHFFFAOYSA-N 298.883 4.615 0 40 CJAB N#CC1(c2cc(Cl)cc(C(F)(F)F)c2)CCCC1 260480235 YYBRCWMZSFJUCD-UHFFFAOYSA-N 273.685 4.694 0 40 CJAB Clc1ccc(-c2cnc(Oc3ccccc3)nc2)cc1 1383847 PKCJBFRSSAXKIY-UHFFFAOYSA-N 282.730 4.589 0 40 CJAB Cc1nc2c3ccccc3n(Cc3ccccc3F)c2s1 2197279 SSOCYUNNBKZOMZ-UHFFFAOYSA-N 296.370 4.747 0 40 CJAB C[C@]12CC[C@@H]3[C@@H](CC[C@H]4CC=CC[C@@]43C)[C@@H]1CCC2=O 3978360 ISJVDMWNISUFRJ-NBBHSKLNSA-N 272.432 4.764 0 40 CJAB biogenic Fc1ccc(/C=C/c2nc3ccccc3s2)cc1F 7746005 DPZMZHUAPHKIDI-SOFGYWHQSA-N 273.307 4.745 0 40 CJAB Cc1ccc(C2=NN[C@]3(C[C@@H](C)CC(C)(C)C3)S2)cc1 8372367 SSJVKQQBTCALPX-SUMWQHHRSA-N 288.460 4.536 0 40 CJAB CCCc1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2 13383067 SVTKBAIRFMXQQF-UHFFFAOYSA-N 282.383 4.948 0 40 CJAB biogenic,in-vitro S=C(Nc1ccccc1)O[C@@H]1CC[C@H]2CCCC[C@@H]2C1 16490084 UKHKQZCKYSOHDH-IIAWOOMASA-N 289.444 4.759 0 40 CJAB CC1(O)C[C@]23CCCCCCCCCC[C@]2(CC(=O)C3)C1 45071312 LTHSNHCVEITGPQ-YQQQUEKLSA-N 292.463 4.782 0 40 CJAB Cc1ccc(NC(=S)Nc2cc(C)ccc2C)c(F)c1 47367826 YCKUSHIRRRONLJ-UHFFFAOYSA-N 288.391 4.560 0 40 CJAB CCc1ccc2oc(Nc3nc4ccccc4s3)nc2c1 57352509 CILLAQXMQISCSQ-UHFFFAOYSA-N 295.367 4.744 0 40 CJAB CC(C)c1ccc(OC(=O)c2ccc(Cl)cc2)cc1 129664 VRARPHDGKVPJQF-UHFFFAOYSA-N 274.747 4.683 0 40 CJAB Clc1ccc(SCCc2nc3ccccc3o2)cc1 267249 LYLRDRAEZHOQQE-UHFFFAOYSA-N 289.787 4.816 0 40 CJAB O=C(Nc1ccccc1F)Nc1cc(Cl)ccc1Cl 1761872 NZXVUVGLJGYXKA-UHFFFAOYSA-N 299.132 4.777 0 40 CJAB c1ccc(-c2ccc(-c3cnc4ccccc4n3)cc2)cc1 2365114 JJJJEBJLMTTXIY-UHFFFAOYSA-N 282.346 4.964 0 40 CJAB Cc1ccc(F)cc1NC(=O)c1cc(Cl)cc(Cl)c1 3566377 MIQDWIDHWRPZRY-UHFFFAOYSA-N 298.144 4.693 0 40 CJAB CC[C@H](c1cccc(O)c1)[C@H](CC)c1cccc(O)c1 5552556 KUJAWCSIKNKXLL-QZTJIDSGSA-N 270.372 4.785 0 40 CJAB in-vivo CC[C@@H](C)c1ccc(Cn2cnc3ccccc32)cc1 7542343 GPWYBHHVBSXYIE-CQSZACIVSA-N 264.372 4.598 0 40 CJAB CC(C)c1ccc(C(=O)Nc2nccs2)c(C(C)C)c1 8210201 UVKIOILOXKAJDJ-UHFFFAOYSA-N 288.416 4.642 0 40 CJAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccsc1 12274761 VFAPMWKGTISCDN-UHFFFAOYSA-N 295.363 4.793 0 40 CJAB Clc1cccc(-c2nc3ccccc3[nH]2)c1Cl 37387645 VTHCUQFPVABJFA-UHFFFAOYSA-N 263.127 4.537 0 40 CJAB O=C(c1cc(Cl)ccc1F)c1cccc2ccccc12 79903994 VRISYICKRVGPLY-UHFFFAOYSA-N 284.717 4.863 0 40 CJAB C[C@]12CC=CC[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O 118913561 FRVHJVATKMIOPQ-DTMQFJJTSA-N 288.475 4.946 0 40 CJAB CC(=O)c1c(C)nc2ccccc2c1-c1ccc(C)cc1 33953 QMWDGBQPIDKUCE-UHFFFAOYSA-N 275.351 4.721 0 40 CJAB O=C(Nc1ccccc1)c1cc2c(ccc3ccccc32)o1 237579 OAPJCYFXLISHKZ-UHFFFAOYSA-N 287.318 4.838 0 40 CJAB CC(C)Cc1ccc([C@H](C)C(=O)Nc2ccc(F)cc2)cc1 364115 MQFQMZRNCOTNKD-AWEZNQCLSA-N 299.389 4.766 0 40 CJAB COc1oc(-c2ccc(C(C)(C)C)cc2)nc1C(F)(F)F 1420881 LQGLZNJIVMDYGZ-UHFFFAOYSA-N 299.292 4.667 0 40 CJAB COc1ccc2c(c1)sc1nc(-c3ccc(C)cc3)cn12 6315187 MIJQKBOAXDFNIZ-UHFFFAOYSA-N 294.379 4.533 0 40 CJAB Cc1ccc2[nH]c(S[C@H](C)c3ccc(F)cc3)nc2c1 6657459 CWFSKHYJTBKLIP-LLVKDONJSA-N 286.375 4.864 0 40 CJAB O=C(Cc1ccc2ccccc2c1)Nc1cccc(Cl)c1 8287384 AWHQEDCAPKTIPM-UHFFFAOYSA-N 295.769 4.674 0 40 CJAB Clc1ccc(Oc2nc3ccccc3s2)cc1 8716893 FCPFYMHOOJYNPK-UHFFFAOYSA-N 261.733 4.742 0 40 CJAB C/C=C(C(=C\C)\c1ccc(O)cc1)/c1ccc(O)cc1 12503200 NFDFQCUYFHCNBW-CCHMCBCZSA-N 266.340 4.605 0 40 CJAB world Cc1cc(C)c(NC(=O)[C@@H]2CCCc3ccccc32)c(C)c1 12901252 ZFJMXWHYFHNOSO-GOSISDBHSA-N 293.410 4.670 0 40 CJAB C(=C/c1ccnc2ccccc12)\c1ccnc2ccccc12 13284098 CZRZWBZZWIQLOK-MDZDMXLPSA-N 282.346 4.953 0 40 CJAB Fc1ccc(Nc2ccnc3ccc(Cl)cc23)cc1 23118817 DCKFWHQBJCYLKU-UHFFFAOYSA-N 272.710 4.771 0 40 CJAB CCCN(CCC)c1cc(C)c(SC(C)(C)C)cn1 72223301 YLCMMIRJXCYINT-UHFFFAOYSA-N 280.481 4.907 0 40 CJAB CC(C)CN(Cc1ccc(Br)cc1)CC(C)C 95915357 ONELAQKEEJXDCS-UHFFFAOYSA-N 298.268 4.563 0 40 CJAB Clc1nc2c(Cl)cc(Cl)c(Cl)c2s1 95950032 MRPXVCUBQINJCC-UHFFFAOYSA-N 272.971 4.910 0 40 CJAB CCc1cccc(C)c1NC(=O)c1cc2cccc(C)c2o1 148106730 ZWVZESNXQDGHJU-UHFFFAOYSA-N 293.366 4.864 0 40 CJAB Cc1c(N)c(Cl)cc(Cl)c1-c1nc2ccccc2o1 569844 SXECDLYDCYCBKX-UHFFFAOYSA-N 293.153 4.692 0 40 CJAB CCN(CC)c1cccc(Nc2nc3ccccc3s2)c1 1591570 TUSDMTQIWGPMBW-UHFFFAOYSA-N 297.427 4.886 0 40 CJAB N#[N+]c1cc2c(cc1Br)-c1ccccc1C2 5004064 DUWIJNFYFQENAY-UHFFFAOYSA-N 272.125 4.505 0 40 CJAB Cc1cc(C(=O)Nc2ccccc2-c2ccccc2)c(C)o1 6639879 GRHFJPMDKPADSW-UHFFFAOYSA-N 291.350 4.816 0 40 CJAB Cc1ccc(C(=O)Nc2ccc(C(C)(C)C)cc2)cc1 7669709 PGFRCXNXBYONDO-UHFFFAOYSA-N 267.372 4.545 0 40 CJAB CCOc1ccc2nc(SCc3ccccc3C)[nH]c2c1 12558445 SRCVDFRJZMNTBU-UHFFFAOYSA-N 298.411 4.562 0 40 CJAB CCC1=N[C@@H](C)CC1(c1ccccc1)c1ccccc1 30731351 UPZKJIHNKKJIKX-HNNXBMFYSA-N 263.384 4.616 0 40 CJAB world CCC1=N[C@H](C)CC1(c1ccccc1)c1ccccc1 30731355 UPZKJIHNKKJIKX-OAHLLOKOSA-N 263.384 4.616 0 40 CJAB world Cc1cc(C(=O)c2ccccc2Cl)ccc1Cl 39254685 MQAAOMKDVIWSHC-UHFFFAOYSA-N 265.139 4.533 0 40 CJAB CCc1ccc([C@H](O)c2ccc(Cl)c(Cl)c2)cc1 40254765 VZSTTZVATXJRKH-HNNXBMFYSA-N 281.182 4.638 0 40 CJAB Cc1ccc([C@@H](C)NC(=O)Nc2ccccc2C(C)C)o1 43231164 ORAFSHQFSRWUCK-CYBMUJFWSA-N 286.375 4.594 0 40 CJAB CCCCN1CCCC[C@H]1c1ccc2ncccc2c1 72221812 RQYZJJJYKUUIFN-SFHVURJKSA-N 268.404 4.562 0 40 CJAB Cc1ccc(NC(=O)N(C[C@H]2C[C@H]2C)C(C)C)cc1Cl 72296066 HBIWPOOLRXDRHY-CHWSQXEVSA-N 294.826 4.547 0 40 CJAB Cc1ccc(C)c(-c2ccc(Br)cc2)c1 84138029 XFAQWVFNDMWZLO-UHFFFAOYSA-N 261.162 4.733 0 40 CJAB C[C@H](NCc1ccc(C2CC2)cc1)c1ccccc1F 94519126 QWBLKIQEJWUYEI-ZDUSSCGKSA-N 269.363 4.554 0 40 CJAB c1ccc(C(N[C@H]2C[C@@H]3CC[C@@H]2C3)c2ccccc2)cc1 100262197 UDAMPHDUMLOMJL-LZQZEXGQSA-N 277.411 4.554 0 40 CJAB O=C1/C(=C/c2ccccc2)c2ccccc2N1c1ccccc1 142253501 VJRUAMORHFCIIM-XDJHFCHBSA-N 297.357 4.906 0 40 CJAB CC[C@@H](NC(=O)c1ccc(C)cc1C)c1ccc(C)cc1C 222537361 GCJKFUMWTDKHCW-LJQANCHMSA-N 295.426 4.801 0 40 CJAB C[C@@H]1CC(C)(C)N(C(=O)Cc2ccccc2)c2ccccc21 408733008 CPTDDCLPIKEJBT-OAHLLOKOSA-N 293.410 4.548 0 40 CJAB C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)CC(=O)C[C@H]12 2049238437 UYNXNPZDSGEDON-FSPSIFDESA-N 274.448 4.988 0 40 CJAB CCCCCN(CCCCC)C(=O)Nc1ccccc1 3115655 RPVJDKSVHXQERZ-UHFFFAOYSA-N 276.424 4.901 0 40 CJAB CCCCC[C@@H]1O[C@@H]([C@H]2CC=CCC2)OC[C@H]1CC 4706105 GXWLCBVQLPQNKP-QZWWFDLISA-N 266.425 4.691 0 40 CJAB C[C@H]1CC[C@H](C2=CS[C@@H]3CCCC[C@@H]3N2)[C@H](C)C1 5328175 NSKBDNFWTVESAJ-HCZIRCDUSA-N 265.466 4.548 0 40 CJAB CCCCC/C(=C/c1ccccc1)C1O[C@@H](C)[C@H](C)O1 5523640 GQAJSPUUBYFYIT-NCFHRGEBSA-N 274.404 4.800 0 40 CJAB CCCCCC(=O)[C@H](CCCC)C(=O)Nc1ccccc1 5523833 QSNMNTAUXLGQKK-INIZCTEOSA-N 289.419 4.581 0 40 CJAB CCCc1ccn(CCSCC)c1-c1cccs1 5794250 ZFFGZDVAQRSOFZ-UHFFFAOYSA-N 279.474 4.922 0 40 CJAB CCc1ccccc1NC(=S)N[C@@H](C)c1ccc(C)cc1 6946235 QCBWTXGEUZJADU-AWEZNQCLSA-N 298.455 4.605 0 40 CJAB CC[C@@H](C)c1ccccc1NC(=O)Cc1cccc(F)c1 7349835 ATJAWHNZAQOZDA-CYBMUJFWSA-N 285.362 4.520 0 40 CJAB CC1(C)CCc2cc3c4c(c(=S)oc3cc2O1)CCC4 9304014 HTSXSEZVOBBQTA-UHFFFAOYSA-N 286.396 4.755 0 40 CJAB O=C(Nc1cccc2ccccc12)OCC1CCCCC1 16545014 GKBQAMZACVQGDI-UHFFFAOYSA-N 283.371 4.969 0 40 CJAB CC[C@H](C(=O)c1ccc(F)c(C)c1)c1ccccc1 94073513 FNJCCFOAJPCPMA-HNNXBMFYSA-N 256.320 4.511 0 40 CJAB C[C@@H](NC(=O)Oc1cccc2ccccc12)c1ccccc1 1571319 OCQOSHDLPVVWNC-CQSZACIVSA-N 291.350 4.689 0 40 CJAB Cc1cccc(CCC(=O)c2cc(F)cc(Cl)c2)c1C 2517456 ROPSROXFJKPTLR-UHFFFAOYSA-N 290.765 4.911 0 40 CJAB Cc1ccc(F)cc1NC(=S)Nc1ccc(Cl)cc1 2649578 RJUXJFIOSHBGCF-UHFFFAOYSA-N 294.782 4.596 0 40 CJAB c1ccc(-c2ccc(-c3cnc4n3CCCC4)cc2)cc1 3103749 DDCUHFJHVXEICB-UHFFFAOYSA-N 274.367 4.553 0 40 CJAB CC1=Nc2cc(C(=O)O)ccc2Sc2c(C)ccc(C)c21 3913661 CXYTZOGRAMKMAV-UHFFFAOYSA-N 297.379 4.607 0 40 CJAB C[C@@H]1CC[C@@H]2[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]12C 4721759 SVEOBRKOIXNDIJ-NCVQRMGESA-N 270.416 4.884 0 40 CJAB Sc1c(S)c(Cl)c(Cl)c(Cl)c1Cl 5783673 MSSNSTXFTUNKQH-UHFFFAOYSA-N 280.028 4.878 0 40 CJAB Cc1cc(Cl)cc(C)c1NC(=O)c1ccc(Cl)cc1 6424898 QVEJTGUEUVDUKA-UHFFFAOYSA-N 294.181 4.863 0 40 CJAB CCCCCC[C@@H](C)Oc1c(N)cccc1Cl 8730293 MRIJRNGFNVGKEO-LLVKDONJSA-N 255.789 4.660 0 40 CJAB Cc1cc(C)c2c(c1)N[C@H](c1cccs1)[C@@H]1CCO[C@@H]21 16001793 UPRFTXAQTMXIMC-AFAVFJNCSA-N 285.412 4.609 0 40 CJAB O=Cc1ccc(Oc2cc(Cl)cc(Cl)c2)cc1 19795379 YBZDGGHCOBODKY-UHFFFAOYSA-N 267.111 4.598 0 40 CJAB c1coc(-c2nc(-c3c[nH]c4ccccc34)cs2)c1 25204418 WBEVFKIWZAEXPL-UHFFFAOYSA-N 266.325 4.551 0 40 CJAB CC(C)=C[C@H]1[C@@H](C(=O)Nc2ccccc2Cl)C1(C)C 27028413 SIFRPBXALWORPV-FZMZJTMJSA-N 277.795 4.517 0 40 CJAB Cc1ccc2nc(-c3c(Cl)cccc3Cl)[nH]c2c1 41005822 IEWWWNSDPRCLCW-UHFFFAOYSA-N 277.154 4.845 0 40 CJAB CC[C@@H](C(=O)c1ccc(F)c(C)c1)c1ccccc1 94073515 FNJCCFOAJPCPMA-OAHLLOKOSA-N 256.320 4.511 0 40 CJAB Clc1ccc(OC2CCCCC2)c(Br)c1 308821218 YMAAMXLAXMVVND-UHFFFAOYSA-N 289.600 4.814 0 40 CJAB C[C@@H](CC(=O)c1ccc(OC(F)F)cc1)CC(C)(C)C 575360336 BUHDIJIKMWARMV-NSHDSACASA-N 284.346 4.933 0 40 CJAB CCCCCc1ccc(-c2ccc(C3CNC3)cc2)cc1 1857794081 JCHDELQZBQYQFX-UHFFFAOYSA-N 279.427 4.773 0 40 CJAB O=C1CC2(CCCCC2)Oc2cc3ccccc3cc21 482517 ZAJRMHQHWWDQDN-UHFFFAOYSA-N 266.340 4.508 0 40 CJAB CCCCCC(=O)OCC[C@@H]1C[C@H](C)CC(C)(C)C1 1696942 KKWZUCKUMLYLQP-LSDHHAIUSA-N 268.441 4.962 0 40 CJAB CCCC[C@H](O)C[C@H](Nc1ccccc1)c1ccccc1 6246106 MGANUSXHLSSRPX-OALUTQOASA-N 283.415 4.781 0 40 CJAB Fc1cccc(CSc2nc3ccccc3s2)c1 6342642 KXSSVFZVIIFKEH-UHFFFAOYSA-N 275.373 4.728 0 40 CJAB biogenic CCOc1cccc2cc([C@@H](C)NCc3ccc(C)o3)oc12 6651322 NGTURVKCHUIQQZ-CYBMUJFWSA-N 299.370 4.584 0 40 CJAB CCCCc1ccc(NC(=O)CCc2ccc(C)cc2)cc1 10369136 ZZONCIZHGLLWPW-UHFFFAOYSA-N 295.426 4.909 0 40 CJAB CCCOP(N(C(C)C)C(C)C)N(C(C)C)C(C)C 12359455 OTEPWYBGBKUVGE-UHFFFAOYSA-N 290.432 4.878 0 40 CJAB CC(C)C[C@@H](NCc1ccccc1)c1ccccc1 19899556 NZGCWDDZVYSCMS-GOSISDBHSA-N 253.389 4.564 0 40 CJAB O=C(Cc1ccc(Cl)cc1Cl)c1ccc(F)cc1 37531966 HQRPQALOBUEZJV-UHFFFAOYSA-N 283.129 4.558 0 40 CJAB COc1cccc(Nc2ccnc3cc(Cl)ccc23)c1 41055072 HQGLYOXXMBFTMF-UHFFFAOYSA-N 284.746 4.640 0 40 CJAB CC[C@@H](C)c1cc(Cl)ccc1OCC[C@@H]1CCCNC1 42771090 QDFBVCVYNMYNDY-KGLIPLIRSA-N 295.854 4.622 0 40 CJAB Cc1cc([C@@H](O)c2ccsc2)ccc1-c1ccccc1 95728671 JLUXKLNOJNECNT-GOSISDBHSA-N 280.392 4.805 0 40 CJAB COc1ccc2cc(C(=O)c3ccc(C)c(F)c3)ccc2c1 95917093 SJJRQZNZWNHOOR-UHFFFAOYSA-N 294.325 4.527 0 40 CJAB O=C(C[C@H]1C[C@@H]2CC[C@@H]1C2)Nc1ccc(Cl)cc1Cl 103029711 QNXWJNSEGNDGBD-GMTAPVOTSA-N 298.213 4.758 0 40 CJAB C[N+]1=C(/C=C\C=C\c2ccccc2)C(C)(C)c2ccccc21 104178511 UCYCUKPXSXWMAD-BYBDDWPWSA-N 288.414 4.962 0 40 CJAB Cc1cccc2c1ccn2-c1cc(N)cc(C(F)(F)F)c1 228925931 GJGDWQXOMBFMAH-UHFFFAOYSA-N 290.288 4.540 0 40 CJAB Fc1cc(Br)ccc1OC1CCCCCC1 390481955 LTUDDKWBEDGJMO-UHFFFAOYSA-N 287.172 4.690 0 40 CJAB CC(=O)Nc1ccccc1SCc1ccccc1Cl 409184136 XAZQLOIGIDPBGW-UHFFFAOYSA-N 291.803 4.591 0 40 CJAB FC(F)c1cc2cccc(Br)c2nc1Cl 685937144 JUFGPCQFWSXVJY-UHFFFAOYSA-N 292.510 4.588 0 40 CJAB COc1ccc(N[C@@H](Cc2ccccc2)c2ccco2)cc1 209387 KXPLEYALQFCFHR-SFHVURJKSA-N 293.366 4.684 0 40 CJAB Cc1cccc(O[C@@H](C)C(=O)Nc2ccccc2C(C)C)c1 371032 GSMTZAXRWXJVQH-HNNXBMFYSA-N 297.398 4.524 0 40 CJAB c1ccc2cc3c(cc2c1)Oc1nc2ccccc2nc1O3 983989 AMXVGTGTHULCGQ-UHFFFAOYSA-N 286.290 4.681 0 40 CJAB Cc1ccc(SCC(=O)N(c2ccccc2)C(C)C)cc1 3233875 GWIXHYOPMALAHC-UHFFFAOYSA-N 299.439 4.529 0 40 CJAB c1ccc2c(CSc3ncc4ccccn34)cccc2c1 3407064 PYKNNWWKQPKUQX-UHFFFAOYSA-N 290.391 4.780 0 40 CJAB C[C@H]1CC[C@@](C)(COC(=O)CCc2ccccc2)C1(C)C 3846149 MZMXWWUGYYVPAV-KXBFYZLASA-N 288.431 4.625 0 40 CJAB biogenic c1coc([C@H]2Nc3c(ccc4ccccc34)[C@H]3OCC[C@H]23)c1 3905468 MTKYIPYNZIGFMJ-AYOQOUSVSA-N 291.350 4.677 0 40 CJAB Cc1ccccc1CNc1ccc(Br)cc1C 21516532 SRZTUKUHWJMPRU-UHFFFAOYSA-N 290.204 4.678 0 40 CJAB CCOc1cccc(CNc2cc(Cl)ccc2C)c1 32122078 PMCDPVLYFRPZGL-UHFFFAOYSA-N 275.779 4.659 0 40 CJAB Cc1ccc2[nH]c(-c3ccc4ccccc4c3)nc2c1 43258002 JPVAJADRNAWTGH-UHFFFAOYSA-N 258.324 4.692 0 40 CJAB Cc1c(F)cccc1NC(=S)Nc1cccc(Cl)c1 71326009 DYWZONPHSWXASN-UHFFFAOYSA-N 294.782 4.596 0 40 CJAB Cc1ccc(NC(=O)O[C@H]2C[C@@H]3CC[C@]2(C)C3(C)C)cc1 100994573 GEBZTHADTXKFIU-YEWWUXTCSA-N 287.403 4.758 0 40 CJAB CCc1ccc(NC(=O)c2csc3c2CC[C@H](C)C3)cc1 540371 HNEMDFWSNCQLRU-LBPRGKRZSA-N 299.439 4.688 0 40 CJAB Cc1cc(C)c2c(ccc3[nH]c(-c4ccccc4)cc32)n1 1283292 OJEQVBYUVXDTQL-UHFFFAOYSA-N 272.351 5.000 0 40 CJAB Cc1ccc(C)c(NC(=O)CSc2cc(C)ccc2C)c1 3499293 HTIPRBZEYBATHA-UHFFFAOYSA-N 299.439 4.651 0 40 CJAB C[C@]12CCC[C@H]1[C@@H]1CCc3cc(O)ccc3[C@@H]1CC2 4095857 HJKVPZJVBHWFCQ-XWTMOSNGSA-N 256.389 4.638 0 40 CJAB in-vitro Cc1ccccc1NC(=O)Cc1coc2c(C)c(C)ccc12 6809882 RSLQGHDHYVRKBX-UHFFFAOYSA-N 293.366 4.539 0 40 CJAB COc1ccc(C(=O)O)cc1C/C=C(\C)CCC=C(C)C 15120543 IHSAYXMNBDVWDA-RIYZIHGNSA-N 288.387 4.629 0 40 CJAB biogenic,in-vitro Fc1ccc(OCc2ccc(Cl)cc2)c(Cl)c1 36719653 ZZLHNPSGIGFJLR-UHFFFAOYSA-N 271.118 4.712 0 40 CJAB Cc1cc(C)c2oc(-c3ccc(F)c(Cl)c3)nc2c1 57351589 VGGPADKPSGLUBS-UHFFFAOYSA-N 275.710 4.904 0 40 CJAB CC[C@H](C(=O)c1cc(C)c(OC)c(C)c1)c1ccccc1 211361335 QSYQSKXEMRJBGN-KRWDZBQOSA-N 282.383 4.689 0 40 CJAB Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 40871 VAHVPQYDPPVHKF-UHFFFAOYSA-N 250.128 4.638 0 40 CJAB COc1ccc(OCc2ccc(Cl)cc2Cl)cc1 566941 IYDAUHZDSAMLKK-UHFFFAOYSA-N 283.154 4.581 0 40 CJAB Nc1ccc(-c2nc3cc(-c4ccccc4)ccc3o2)cc1 1505078 KVOKKKTWVOCLGO-UHFFFAOYSA-N 286.334 4.744 0 40 CJAB C[C@H]1C(=O)N(c2ccc3ccccc3c2)[C@H]1c1ccccc1 2173234 SCUJLUNUPFZCSY-AUUYWEPGSA-N 287.362 4.564 0 40 CJAB CCCCn1cnc2cc(NCc3cccs3)ccc21 2464956 MJUAYOVDKBAFQW-UHFFFAOYSA-N 285.416 4.510 0 40 CJAB Cc1ccc2occ(CC(=O)Nc3ccc(C)c(C)c3)c2c1 6809732 NIRYPZZYXKZYEV-UHFFFAOYSA-N 293.366 4.539 0 40 CJAB Cc1cc(C)cc(NC(=O)CCc2ccc(C(C)C)cc2)c1 10334680 PBQXZNHJQRIXQG-UHFFFAOYSA-N 295.426 4.998 0 40 CJAB CCCCN(CCCC)C(=S)Nc1cc(C)cc(C)c1 17023086 RZLJHWKRRHGCFP-UHFFFAOYSA-N 292.492 4.902 0 40 CJAB CCSc1cc(=O)cc(-c2ccc(Cl)cc2)s1 26896911 KDQTXPPWLSCDGC-UHFFFAOYSA-N 282.817 4.541 0 40 CJAB C/C=C/C/C=C/CCCCCCCCOC(C)=O 31333526 ZZGJZGSVLNSDPG-FZWLCVONSA-N 252.398 4.803 0 40 CJAB Cc1cc(Cl)cc2sc(NCc3ccccc3)nc12 38575639 NWKYSCBURSHZER-UHFFFAOYSA-N 288.803 4.870 0 40 CJAB Cc1cccc(C(C)C)c1NC(=O)N1CCCCCC1 40526124 SDHIUIZSLGBBHO-UHFFFAOYSA-N 274.408 4.526 0 40 CJAB S=C1CC(c2ccc(Cl)cc2)=Nc2ccccc2N1 71328712 MQJVQYNIAKXARP-UHFFFAOYSA-N 286.787 4.604 0 40 CJAB CSc1ccc([C@@H]2CCCCN2Cc2ccccc2)cn1 72216907 ZCUJJONCGSLCBZ-KRWDZBQOSA-N 298.455 4.531 0 40 CJAB COc1ccc2nc(C)cc(Nc3cccc(Cl)c3)c2c1 63901 VPCPEZOMHMGEMP-UHFFFAOYSA-N 298.773 4.949 0 40 CJAB O=C(Nc1cccc2ccccc12)c1ccc2ccccc2n1 236249 OQPQWJMVVLFRNQ-UHFFFAOYSA-N 298.345 4.640 0 40 CJAB Cc1ccc(C)c(CCC(=O)c2cccc(C)c2C)c1 2517544 XSGZZUBAKKQXQH-UHFFFAOYSA-N 266.384 4.736 0 40 CJAB Cc1cccc(C)c1NC(=O)/C=C/c1ccc(Cl)cc1 2657500 ISWUNPRTMLNFOL-DHZHZOJOSA-N 285.774 4.609 0 40 CJAB CSc1ccccc1C(=O)Nc1ccc2sccc2c1 4517411 RDPZXKGKRXFTRD-UHFFFAOYSA-N 299.420 4.876 0 40 CJAB CCC(C)(C)NC(=O)/C(=C/c1ccccc1)c1ccccc1 4704397 LGDBLCYHXCRORM-OBGWFSINSA-N 293.410 4.532 0 40 CJAB CCCC[C@@H](CC)CNC(=O)c1ccccc1SCC 6652425 ADSMPNXCXMASJC-CQSZACIVSA-N 293.476 4.745 0 40 CJAB O=C(Nc1ccc(Cl)cc1)N1CCC[C@@H]2CCCC[C@@H]21 16428335 XQFLKWWXKBZLOJ-WFASDCNBSA-N 292.810 4.527 0 40 CJAB COc1ccc2ccccc2c1CNCC1CCCCC1 37247771 PUEIOJAPERWQOI-UHFFFAOYSA-N 283.415 4.518 0 40 CJAB Cc1ccc(Cl)cc1C(=O)c1ccc(F)cc1Cl 95916561 VWBYNOCWPANPEH-UHFFFAOYSA-N 283.129 4.672 0 40 CJAB FC(F)(F)Sc1ccc(Cl)c(C(F)(F)F)c1 95918018 NUEHIOLWKPXPMO-UHFFFAOYSA-N 280.620 4.971 0 40 CJAB S=C(NC1CCCCC1)C12CCC3C[C@@H](C[C@H](C3)C1)C2 100311954 UZLDAVJZPYZHOE-DIODGJHASA-N 291.504 4.843 0 40 CJAB CCN(CC)Cc1ccccc1Sc1ccccc1 347783 LWRSLWDTFYXZRF-UHFFFAOYSA-N 271.429 4.680 0 40 CJAB Cc1ccc(NC(=O)[C@H](C)Sc2ccc(C)cc2C)cc1 3499363 GECSAAVBBHHTBL-HNNXBMFYSA-N 299.439 4.731 0 40 CJAB Cc1cc(C)c(NC(=O)Nc2ccccc2F)c(Cl)c1 6201423 RFQFMBYLYZVFKQ-UHFFFAOYSA-N 292.741 4.740 0 40 CJAB Cc1sc2ncnc(N[C@H](C)c3cccs3)c2c1C 7981082 YPCWPKDOTZBNID-SECBINFHSA-N 289.429 4.543 0 40 CJAB O=C(CCc1ccccc1F)Nc1ccc2ccccc2c1 8267821 SMVOZLYVLCANNL-UHFFFAOYSA-N 293.341 4.550 0 40 CJAB Cc1cc(-c2csc(-c3cccc(N)c3)n2)ccc1F 11632131 DKYAJQKDPPKAFI-UHFFFAOYSA-N 284.359 4.507 0 40 CJAB Cc1ccc(O[C@@H](C)c2nc3ccc(C)cc3[nH]2)c(C)c1 16903884 NBCQPXHOXFMANU-AWEZNQCLSA-N 280.371 4.628 0 40 CJAB Cc1ccc(N)c(-c2ccc(Cl)c(Cl)c2)c1 21950575 FWJUOGBCHBFJMU-UHFFFAOYSA-N 252.144 4.551 0 40 CJAB Fc1ccc([C@H]2CCCCN2Cc2ccccc2)cc1 72221854 LNOVHUJTGBSHTP-GOSISDBHSA-N 269.363 4.553 0 40 CJAB CCc1ccccc1NCc1cc(Cl)c(O)c(Cl)c1 409119990 RUWCHZSNNFCUEE-UHFFFAOYSA-N 296.197 4.874 0 40 CJAB CC(C)[C@@H]1CC[C@@H](C)c2c1n[nH]c2-c1ccccc1 8578659 CLTINXZUQWHNMS-OCCSQVGLSA-N 254.377 4.714 0 40 CJAB C=CCN(C(=S)Nc1ccc(CC)cc1)c1ccccc1 16281712 AIDIZNKYHTYASU-UHFFFAOYSA-N 296.439 4.638 0 40 CJAB Fc1ccc(Sc2nc3ccccc3nc2Cl)cc1 20032163 WREOSSCVACGSMB-UHFFFAOYSA-N 290.750 4.574 0 40 CJAB CC(C)C(=O)Nc1cc(Cl)ccc1Oc1ccccc1 28605176 WUHDKQFRUTXOEF-UHFFFAOYSA-N 289.762 4.727 0 40 CJAB Cc1ccc(/C=C/C(=O)N[C@@H](C)c2ccc(C)cc2C)cc1 59351577 VAHLJETYLXTTEP-JICACKBISA-N 293.410 4.502 0 40 CJAB Cc1ccc(OCc2ccc(Cl)c(Cl)c2)c(C=O)c1 95095159 JZJVYNPZGPDMFK-UHFFFAOYSA-N 295.165 4.693 0 40 CJAB CCC(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1 313952 STLFIBLLDFHIPF-UHFFFAOYSA-N 296.395 4.620 0 40 CJAB Clc1cccc(Cl)c1CSc1ccccn1 5572592 XKRGQMGLBLJBCI-UHFFFAOYSA-N 270.184 4.681 0 40 CJAB Cc1ccc(C)c(C(=O)c2cccc3ccccc23)c1 37353605 CJOIKNSXUFUAJG-UHFFFAOYSA-N 260.336 4.688 0 40 CJAB Cc1cccc(C(=O)c2ccc(-c3ccccc3)cc2)c1 37354717 MYYLFDRHMOSOJJ-UHFFFAOYSA-N 272.347 4.893 0 40 CJAB CC(C)N1CCC[C@@H]1c1cccnc1Sc1ccccc1 72217660 CHIUHNKLHUAICC-QGZVFWFLSA-N 298.455 4.778 0 40 CJAB CCCC[C@H](CC)C(=O)c1cc(Br)cs1 382704315 DWNTZDJCOLSRGG-VIFPVBQESA-N 289.238 4.910 0 40 CJAB O=C(Nc1ccccc1-c1ccccc1)c1ccccc1F 3603766 BJCPARFENMLSAL-UHFFFAOYSA-N 291.325 4.745 0 40 CJAB O=C(Nc1ccc2sccc2c1)c1ccc(Cl)s1 4134731 KXYHGNKHUGEKJC-UHFFFAOYSA-N 293.800 4.869 0 40 CJAB CCCCCCNCc1ccccc1OCc1ccccc1 6427163 LYHBFBSBCJMPID-UHFFFAOYSA-N 297.442 4.936 0 40 CJAB O=C(CCc1ccccc1Cl)Nc1ccccc1Cl 10457521 ISMDTPKTFLBSON-UHFFFAOYSA-N 294.181 4.565 0 40 CJAB Cc1cc2nc(Cc3ccc(Cl)cc3)oc2cc1C 73638727 KFRJSTIOXOBQHB-UHFFFAOYSA-N 271.747 4.689 0 40 CJAB CC[C@@H](N)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 85565206 WGXSTWUJRAFSQI-DKENDCILSA-N 269.432 4.564 0 40 CJAB CC(=O)c1ccccc1Sc1ccc(Cl)cc1 346926 KYBNWCISYWRLJS-UHFFFAOYSA-N 262.761 4.694 0 40 CJAB C[C@@H]1CC(C)(C)N(C(=O)c2ccccc2)c2ccccc21 484441 HWLPQDNWJADAHR-CQSZACIVSA-N 279.383 4.619 0 40 CJAB c1csc(CSc2nc3ccccc3s2)c1 1463551 BHSZYUPWABCLRW-UHFFFAOYSA-N 263.412 4.650 0 40 CJAB Brc1cccc2cc(-c3ccccc3)[nH]c12 1517071 AOFJPJJSKNIJGQ-UHFFFAOYSA-N 272.145 4.597 0 40 CJAB CC[C@H](C)c1ccc(O[P@]2(=O)CC[C@H](C)C2)cc1 4777479 HPQKIFPCYIWGDR-ZJNRKIDTSA-N 266.321 4.897 0 40 CJAB Cc1cccc(C)c1NC(=S)N(c1ccccc1)C(C)C 8687655 FZTUDELWHQGJRB-UHFFFAOYSA-N 298.455 4.915 0 40 CJAB Cc1ccc(NC(=O)NC2CCCCCCC2)c(C)c1 15933862 JROWEYDKXFFMAC-UHFFFAOYSA-N 274.408 4.538 0 40 CJAB Cc1ccccc1NC(=O)[C@H](C)Oc1ccccc1C(C)C 113953899 OOFMOKPJLWAHHP-HNNXBMFYSA-N 297.398 4.524 0 40 CJAB CCc1nc2ccccc2n1Cc1c(C)c(C)cc(C)c1C 1447782 ANTMLMUWBRCPJX-UHFFFAOYSA-N 292.426 4.881 0 40 CJAB CC[C@@H](C)Nc1nc(-c2ccc(Cl)cc2)cs1 3457145 VVUCXSBESVXTCV-SECBINFHSA-N 266.797 4.674 0 40 CJAB O=C(Nc1ccc(Cl)cc1)N1CCC[C@H]2CCCC[C@@H]21 16428338 XQFLKWWXKBZLOJ-DOMZBBRYSA-N 292.810 4.527 0 40 CJAB FC(F)(F)c1nc(Cl)c(Cl)c(Cl)c1Cl 34092383 XROFWOWMCNTKFO-UHFFFAOYSA-N 284.879 4.714 0 40 CJAB CCCCCCc1ccc(C(=O)C(F)(F)F)cc1 43505050 YDNACSJWXFPUAG-UHFFFAOYSA-N 258.283 4.554 0 40 CJAB c1ccc(C(NCc2cccs2)c2ccccc2)cc1 55422437 KXGUJBOADZGXCF-UHFFFAOYSA-N 279.408 4.627 0 40 CJAB CN(Cc1ccc(Cl)c2cccnc12)c1ccccc1 59371408 QNISKXVIHHEBIG-UHFFFAOYSA-N 282.774 4.525 0 40 CJAB Clc1ccccc1-c1nc2ccc(-n3cccc3)cc2o1 216741543 XTNXKMFNMXQMQN-UHFFFAOYSA-N 294.741 4.939 0 40 CJAB CC(C)(C)c1cc(Cl)cc(C(=O)c2ccccc2)c1 136139 WHMDSUBOVXCJLZ-UHFFFAOYSA-N 272.775 4.869 0 40 CJAB C[C@H](Cc1ccccc1)Nc1nc(-c2ccccc2)cs1 3218147 GOFQBJITBRXITJ-CQSZACIVSA-N 294.423 4.853 0 40 CJAB CC(C)n1c(/C=C/c2ccccc2)nc2ccccc21 3904645 BZIWOGOCWWZXGQ-OUKQBFOZSA-N 262.356 4.788 0 40 CJAB CC(C)(C)NCCCCCOc1cccc2ccccc12 4472855 YGTCHNIGILNJAI-UHFFFAOYSA-N 285.431 4.777 0 40 CJAB CSc1cccc(NC(=O)c2ccc3c(c2)CCCC3)c1 8060505 XWUSNRMXZUMYMQ-UHFFFAOYSA-N 297.423 4.540 0 40 CJAB CCc1ccc(C(=O)[C@@H](CC)c2ccccc2)cc1 37358098 GCIDSORXAZWWAK-KRWDZBQOSA-N 252.357 4.626 0 40 CJAB CC[C@H](c1ccccc1)[C@H]1CCCN1C(=O)C1CCCCC1 71844354 OGSKXRFEGGUUIN-RTBURBONSA-N 299.458 4.752 0 40 CJAB Cc1cc(C(=O)c2ccccc2)cnc1SC(C)(C)C 72222817 DRYJUJAHZPCLKX-UHFFFAOYSA-N 285.412 4.512 0 40 CJAB CC1(C)C(Cl)(Cl)C12[C@@H]1CC[C@@H]2c2ccccc21 101049714 ATSCGHFTUOXYIV-VXGBXAGGSA-N 267.199 4.861 0 40 CJAB CCC[C@H](C)NC(=O)[C@@H](CC)Sc1ccc(Cl)cc1 216407041 HIMLIEHTMCIUAY-SMDDNHRTSA-N 299.867 4.516 0 40 CJAB CCc1cccc(C(=O)[C@@H](CC)c2ccccc2)c1 229260792 MMMQNJCNVRYIDG-KRWDZBQOSA-N 252.357 4.626 0 40 CJAB CCn1c(-c2ccc(C)cc2)csc1=Nc1ccccc1 254439984 ASLJEXHAPBGWNK-UHFFFAOYSA-N 294.423 4.777 0 40 CJAB Cc1ccc(C(=O)CCc2ccc(Cl)cc2)c(C)c1 2517285 AGPKUEBDUGCJDG-UHFFFAOYSA-N 272.775 4.772 0 40 CJAB Cc1ccc(C(=O)Nc2cccc(Cl)c2)cc1Cl 5795310 MSZUBCMGHBGPGY-UHFFFAOYSA-N 280.154 4.554 0 40 CJAB Cc1nc2ccc(NC(=O)CCC3CCCC3)cc2s1 6602315 LBGOUYPZOOTPFS-UHFFFAOYSA-N 288.416 4.514 0 40 CJAB CC(C)[C@@]12CC[C@@](C)(O1)[C@@H](OCc1ccccc1Cl)C2 12856159 QROSGHOKGFFCII-BBWFWOEESA-N 294.822 4.593 0 40 CJAB CCCCc1ccc(NC(=O)c2ccc(F)c(F)c2)cc1 28210444 AUWFZHPODUNGBA-UHFFFAOYSA-N 289.325 4.560 0 40 CJAB CC(C)c1cccc(NC(=O)c2cc3cc(F)ccc3[nH]2)c1 32760091 ULKUOJWWQCLGRI-UHFFFAOYSA-N 296.345 4.683 0 40 CJAB Cc1ccccc1C(=O)c1cc(Cl)ccc1Cl 37378242 IDUTUTQYQJMMTD-UHFFFAOYSA-N 265.139 4.533 0 40 CJAB O[C@H](c1ccc(-c2ccccc2)cc1)c1ccccc1F 40245093 YYKUTLQPRCALFX-LJQANCHMSA-N 278.326 4.574 0 40 CJAB CC[C@@H](C)c1cc(Cl)ccc1OCC[C@H]1CCCNC1 42771098 QDFBVCVYNMYNDY-ZIAGYGMSSA-N 295.854 4.622 0 40 CJAB O[C@H](c1ccc(SC(F)(F)F)cc1)C1CCCC1 68863721 TUOPEPWUBRIJFU-LBPRGKRZSA-N 276.323 4.522 0 40 CJAB Fc1ccccc1-c1nc2ccccc2n1-c1ccccc1 76046447 COOGNCBKKSOCQS-UHFFFAOYSA-N 288.325 4.832 0 40 CJAB C[Si](C)(C)C(Cl)([Si](C)(C)C)[Si](C)(C)C 197279865 TVTMSOJFIPIWDP-UHFFFAOYSA-N 267.037 4.596 0 40 CJAB CCCC(CCC)C(=O)c1ccc(OC)cc1Cl 211904737 FSCAASDZVLHVFQ-UHFFFAOYSA-N 268.784 4.748 0 40 CJAB Cc1cc(C)cc(C(=O)Nc2ccccc2C(C)C)c1 505928 OEVQCSZSVCGBLO-UHFFFAOYSA-N 267.372 4.679 0 40 CJAB Cc1ccc(Cl)cc1N[P@@](C)(=O)Oc1ccccc1 1513094 XCJWYMVCPIUXIP-IBGZPJMESA-N 295.706 4.962 0 40 CJAB CC1=CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]32)C1 4692615 QAIMFJMXMJSLSI-RBZZARIASA-N 288.475 4.946 0 40 CJAB biogenic,in-vitro C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)CCC[C@@H]12 13547201 VMNRNUNYBVFVQI-ZKFKSPHGSA-N 274.448 4.988 0 40 CJAB CCC[C@@H](NC(=O)c1ccc(SC)cc1)c1ccccc1 18135073 WFNIYXWTYQQFLU-QGZVFWFLSA-N 299.439 4.680 0 40 CJAB c1ccc(-c2ccc(CNc3ccc4cn[nH]c4c3)cc2)cc1 23282473 NDLDBRIMVOSIDZ-UHFFFAOYSA-N 299.377 4.842 0 40 CJAB Cc1cc(Cl)c2nc(-c3ccc(Cl)cc3)[nH]c2c1 73633925 CVXQLJQSDZWNKW-UHFFFAOYSA-N 277.154 4.845 0 40 CJAB COc1cc2nccc(Cl)c2cc1SC(C)(C)C 203857940 HDHIIYQUAPZWLB-UHFFFAOYSA-N 281.808 4.787 0 40 CJAB Fc1ccc(SCSc2ccccc2)cc1 116079 QMADXWXKCOGEFW-UHFFFAOYSA-N 250.363 4.668 0 40 CJAB CCCCOc1ccc(OCc2ccc(C)cc2)cc1 1572584 APLGXMKUJWCEBP-UHFFFAOYSA-N 270.372 4.753 0 40 CJAB Cc1ccccc1NC(=O)[C@H](c1ccccc1)C1CCCC1 2204626 JYAYCFOCCVALCI-LJQANCHMSA-N 293.410 4.908 0 40 CJAB CSc1ccccc1C(=O)CCc1cc(C)cc(C)c1 2517692 MZPZAPFDOGBLJH-UHFFFAOYSA-N 284.424 4.841 0 40 CJAB Cc1ccc2c(c1)-c1cc(C)ccc1C2(O)c1ccccc1 4900453 MPKOARZUBQSTGA-UHFFFAOYSA-N 286.374 4.568 0 40 CJAB CC(C)c1ccc(CNCc2ccccc2Cl)cc1 7009365 AHACIUFQFIRXDF-UHFFFAOYSA-N 273.807 4.753 0 40 CJAB CCCCC(=O)N[C@H](c1ccccc1)c1ccc(C)c(C)c1 12775030 LFHNKRHYWRKZOZ-HXUWFJFHSA-N 295.426 4.699 0 40 CJAB Cc1cccc(NC(=S)Nc2cccc(Cl)c2C)c1 13788591 ZKBFZHHUNDNSJD-UHFFFAOYSA-N 290.819 4.766 0 40 CJAB Cc1ccc(C(=O)Nc2ccccc2C(C)(C)C)cc1F 15580813 LNUSOEXVXKGHPW-UHFFFAOYSA-N 285.362 4.684 0 40 CJAB Cc1ccc(-c2ncc(Sc3ccccc3)o2)cc1 35681817 QPLCMHWWZWWJQT-UHFFFAOYSA-N 267.353 4.801 0 40 CJAB COc1ccc2ccccc2c1CNc1cccc(C)c1 37290017 DLXFWZXZNQSGNV-UHFFFAOYSA-N 277.367 4.769 0 40 CJAB Cc1cccc(CCC(=O)c2ccc(Cl)cc2F)c1 43211999 QITGCSATHVLQLR-UHFFFAOYSA-N 276.738 4.603 0 40 CJAB Cc1ccc(-c2nc3ccc(Cl)cc3s2)cc1 73638526 CCMDNZPWXRBXKI-UHFFFAOYSA-N 259.761 4.925 0 40 CJAB CCc1cccc(Nc2nc3ccc(OC)cc3s2)c1 89065139 OSKTYHYWBOVVFY-UHFFFAOYSA-N 284.384 4.611 0 40 CJAB Cc1ccccc1Nc1nc2c(C)cccc2s1 91945573 GJBJLCISLWGPCJ-UHFFFAOYSA-N 254.358 4.657 0 40 CJAB Clc1cccc(-c2ccc(Br)cc2)c1 95698357 URPIZWLJNVVCRW-UHFFFAOYSA-N 267.553 4.770 0 40 CJAB Cc1ccc(F)cc1C(=O)c1cc(Cl)ccc1Cl 95917037 RQXIZJBLCNSYHW-UHFFFAOYSA-N 283.129 4.672 0 40 CJAB CCCCN[C@H](CC)c1cccc(Cl)c1Cl 222636270 JJRYSPOPKXFQBV-GFCCVEGCSA-N 260.208 4.834 0 40 CJAB CC(C)(C)c1coc2cc3oc(=O)c4c(c3cc12)CCCC4 489016 DQPXWADFNRANQZ-UHFFFAOYSA-N 296.366 4.716 0 40 CJAB biogenic CC1=CC[C@H](C(C)(C)OC(=O)Nc2ccccc2)CC1 1600847 BREBNYJPOXXELW-AWEZNQCLSA-N 273.376 4.760 0 40 CJAB Cc1cc(C)c(CN(C)C)c(/C=C/c2ccccc2)c1 1713606 KJMRVNMWODCMKF-ZHACJKMWSA-N 265.400 4.535 0 40 CJAB CC(C)[C@H](C(=O)NC1CCCCC1)c1ccc(Cl)cc1 6337570 NIWGCYNDMWEHAX-INIZCTEOSA-N 293.838 4.529 0 40 CJAB CC(C)c1ccccc1NC(=S)N[C@@H](C)c1ccccc1 8685126 ROQMHVNDXNSVSQ-AWEZNQCLSA-N 298.455 4.858 0 40 CJAB CCc1cccc(C)c1NC(=S)Nc1ccccc1C 13788951 GIEPMKJEOJKALM-UHFFFAOYSA-N 284.428 4.675 0 40 CJAB Cc1ccc(F)c(NC(=S)Nc2ccccc2Cl)c1 13840247 BXGBMUMSNQQJPM-UHFFFAOYSA-N 294.782 4.596 0 40 CJAB CC(C)Oc1ccc(CNc2ccc(OC(C)C)cc2)cc1 19738265 OOSBJUPDPDSFFW-UHFFFAOYSA-N 299.414 4.873 0 40 CJAB Cc1cc2[nH]c(Cc3ccc(Cl)cc3)nc2cc1Cl 73638842 KPDRGMMRJRTWOJ-UHFFFAOYSA-N 291.181 4.769 0 40 CJAB O=C(c1ccc(Cl)c(F)c1)c1cccc2ccccc12 95916277 QVYPCOAESGHRCM-UHFFFAOYSA-N 284.717 4.863 0 40 CJAB C[C@H](NC1(c2ccccc2)CCCCC1)c1ccccn1 95991401 AYEITERAFBKRHW-INIZCTEOSA-N 280.415 4.592 0 40 CJAB Cc1ccc(-c2c(O)ccc3ccccc23)c(N)c1Cl 169801492 ZALOVYJABLDUOJ-UHFFFAOYSA-N 283.758 4.756 0 40 CJAB CC(=O)[C@@H]1C[C@H](c2ccccc2)CC[C@H]1c1ccccc1 248380823 RHQURUARCRTSFM-AABGKKOBSA-N 278.395 4.943 0 40 CJAB Cc1ccc(-c2[nH]c(=Nc3ccccc3)sc2C)c(C)c1 409045914 JTZHJIYUHYOTGM-UHFFFAOYSA-N 294.423 4.901 0 40 CJAB O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(F)cc1 60060 DILJCEZSDZUXQS-UHFFFAOYSA-N 291.325 4.745 0 40 CJAB Cc1ccc(C)c(C(=O)Nc2ccccc2C(C)C)c1 514778 YCTNROYXBKPEJV-UHFFFAOYSA-N 267.372 4.679 0 40 CJAB Cc1ccc(C)c(CCC(=O)c2ccc(F)cc2Cl)c1 2517559 DQSYWDZRMJGNRR-UHFFFAOYSA-N 290.765 4.911 0 40 CJAB O=C(C1CCCC1)N1c2ccccc2CCc2ccccc21 4950409 UHSBLBCCUOYEAZ-UHFFFAOYSA-N 291.394 4.640 0 40 CJAB CCC[C@H](C(=O)Nc1cc(C)ccc1F)c1ccccc1 20859132 HSBIRBMDRRBCJZ-HNNXBMFYSA-N 285.362 4.657 0 40 CJAB CCc1ccc(-c2n[nH]c3c2cnc2ccc(C)cc23)cc1 67172723 MRLVHALNDJBDKO-UHFFFAOYSA-N 287.366 4.649 0 40 CJAB CCc1ccc(-c2cccc(Br)c2)cc1 84138034 PFXOGSZPPHEYBD-UHFFFAOYSA-N 261.162 4.679 0 40 CJAB C[C@]12C=CCC[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2O 118923534 OXGLMFWEZHXHRN-SLMGBJJTSA-N 274.448 4.556 0 40 CJAB Cc1cc(C)c(C(=O)Nc2ccc(OC(C)C)cc2)cc1C 225647379 ZOPUABFOTFSLKQ-UHFFFAOYSA-N 297.398 4.651 0 40 CJAB Cc1ccc(/C=C/c2nnc(-c3ccccc3C)o2)cc1 4657186 YLPHLUJWUIFWAG-VAWYXSNFSA-N 276.339 4.524 0 40 CJAB c1ccc(-c2nc(C34CC5CC(CC(C5)C3)C4)cs2)nc1 5156866 VSQCABSXAOMJPY-UHFFFAOYSA-N 296.439 4.673 0 40 CJAB Cc1ccc(CN[C@@H](C)C23CC4CC(CC(C4)C2)C3)cc1 8550093 OFJUKDLRUVSNQJ-KEDVPNTESA-N 283.459 4.690 0 40 CJAB Clc1ccc(OCc2ccccc2Cl)cc1 70236456 LWIAOJKKVRINAA-UHFFFAOYSA-N 253.128 4.572 0 40 CJAB Oc1ccc2occ(-c3cc4ccccc4o3)c2c1 96116470 QWGZAOCCMUUOFT-UHFFFAOYSA-N 250.253 4.552 0 40 CJAB biogenic C[C@H](NCc1ccccc1C(F)(F)F)[C@@H]1C[C@H]2CC[C@H]1C2 102373709 YXKDZJXYPMZTLT-ABHRYQDASA-N 297.364 4.620 0 40 CJAB CC1=C2CC[C@@H]3[C@H](CC[C@@H]4CC(=O)CC[C@]43C)[C@H]2CC1 253594945 XJFLVERZQOTWBN-WHJMJZORSA-N 272.432 4.908 0 40 CJAB Cc1ccc(Nc2cc(Cl)nc(-c3ccccc3)n2)cc1 343296 XEGCDEXVZIBTNS-UHFFFAOYSA-N 295.773 4.849 0 40 CJAB CC(C)=CC[C@@]1(C)C(=O)N(c2ccccc2)c2ccccc21 1016601 ZQLUIDSSOWIHJX-HXUWFJFHSA-N 291.394 4.979 0 40 CJAB CC[C@H](C)N(C(=O)SCc1ccccc1)[C@H](C)CC 2008355 PHSUVQBHRAWOQD-OKILXGFUSA-N 279.449 4.939 0 40 CJAB in-vitro O=C(c1ccccc1)[C@@H](Cc1ccccc1)c1ccccc1 2048468 DVSJRMGIJOSODD-FQEVSTJZSA-N 286.374 4.896 0 40 CJAB CCOC(=O)CCCCCC(=O)c1ccc(C(C)C)cc1 2580366 RPPBHGSEMGHZAI-UHFFFAOYSA-N 290.403 4.506 0 40 CJAB Cc1cc(C)c(CC(=O)c2c(C)cc(C)cc2C)c(C)c1 4114123 VEQCXWMGUSPDQV-UHFFFAOYSA-N 280.411 4.963 0 40 CJAB C[C@H]1CCCCN1[C@@H](Cc1ccccc1)c1ccccc1 4777659 PZRMMAFHGPTHPJ-PXNSSMCTSA-N 279.427 4.845 0 40 CJAB Cc1cccc2cc(CNC3CCCCC3)c(Cl)nc12 4861348 QZAREIXBDJCHKW-UHFFFAOYSA-N 288.822 4.619 0 40 CJAB CC(C)CCCCCCCCCCOCCCN 5758134 CUFBDUDYFHCIOH-UHFFFAOYSA-N 257.462 4.519 0 40 CJAB O=C(c1ccccc1)c1ccc2c(c1)oc1ccccc12 5849553 GWGHMCNGJGYVEF-UHFFFAOYSA-N 272.303 4.817 0 40 CJAB CC[C@H](CNc1ccccc1Cl)Oc1ccc(C)cc1 19738197 OWTKIRGMOFBEBZ-CQSZACIVSA-N 289.806 4.918 0 40 CJAB Cc1ccc(-c2nc3sc(CC(C)C)nn3c2C)cc1C 28540113 MQIAUUKHTJNCTO-UHFFFAOYSA-N 299.443 4.582 0 40 CJAB C[C@]12CC3CC(NC(=O)Nc4ccccc4)(C1)C[C@](C)(C3)C2 100980701 CFZMQZKJKULLIZ-NBLCHNQSSA-N 298.430 4.557 0 40 CJAB C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3CCCC[C@]3(C)[C@H]1[C@H](O)C2 118924140 HYJCKUZQHKRNIK-IAMXYGRLSA-N 276.464 4.780 0 40 CJAB CC[C@H](C(=O)c1cc(C)c(C)cc1C)c1ccccc1 166164797 SKFKJKOYHIVLLQ-KRWDZBQOSA-N 266.384 4.988 0 40 CJAB CC(C)c1c(-c2ccccc2)[nH]c2ccc(Cl)cc2c1=O 685938524 MVWRKRQVCJWVNQ-UHFFFAOYSA-N 297.785 4.972 0 40 CJAB Clc1ccc(Cn2cnc(Cl)c2Cl)cc1Cl 160944 JGBKMILMRQFPHE-UHFFFAOYSA-N 295.984 4.545 0 40 CJAB CC[C@H](C)c1ccccc1NC(=O)COc1ccc(C)cc1 568959 ZZXMIMRUNZCGTG-HNNXBMFYSA-N 297.398 4.526 0 40 CJAB Nc1ccccc1Sc1ccnc2cc(Cl)ccc12 712187 WRWIGPQYMWWVQE-UHFFFAOYSA-N 286.787 4.622 0 40 CJAB CCCC1CCC(c2ccc(/C=C/C(=O)O)cc2)CC1 3064800 NVIYVQUKBBOUKC-MDWZMJQESA-N 272.388 4.858 0 40 CJAB Cc1ccc(-c2nc(NC(C)(C)C)sc2C)cc1 3455796 VLBWHKAELODHBY-UHFFFAOYSA-N 260.406 4.637 0 40 CJAB Cc1cc(C(C)(C)C)n2nc(-c3ccc(Cl)cc3)cc2n1 4662669 SYSLWDXOLNRTJK-UHFFFAOYSA-N 299.805 4.656 0 40 CJAB Cc1ccc(C)c(C(=O)Nc2cc(Cl)cc(Cl)c2)c1 6472344 ZNPRXIYYYAYNMO-UHFFFAOYSA-N 294.181 4.863 0 40 CJAB Fc1ccccc1NCc1cc(Cl)cc(Cl)c1 19738029 QTQWAPCUILKBLL-UHFFFAOYSA-N 270.134 4.745 0 40 CJAB COc1cc2c(Cl)c(Cl)c(Cl)nc2cc1Cl 95098242 FZKBILVXMLUQHQ-UHFFFAOYSA-N 296.968 4.857 0 40 CJAB Cc1cn(-c2cccc(Br)c2)c2ccccc12 95915572 VBVMLGOHPRCMDU-UHFFFAOYSA-N 286.172 4.701 0 40 CJAB Cc1cc(-c2ccccc2)n(-c2ccc(Cl)cc2)n1 194851 WYDINWZOIUBJAX-UHFFFAOYSA-N 268.747 4.501 0 40 CJAB CC(C)Cc1ccc([C@@H](C)C(=O)OC2CCCCC2)cc1 363605 KTWOZIWXNPWIOY-OAHLLOKOSA-N 288.431 4.865 0 40 CJAB CCc1cc(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12 489062 ZTGRSGKSERDTJU-UHFFFAOYSA-N 284.355 4.708 0 40 CJAB biogenic Cc1ccc(NC(=O)/C=C/c2cccc(Cl)c2)cc1C 1952198 GOZIUYDZAZVYKG-VQHVLOKHSA-N 285.774 4.609 0 40 CJAB Cc1ccc(NC(=O)c2ccc3ccccc3c2)cc1C 4614880 TVGWNWRBPOYCOV-UHFFFAOYSA-N 275.351 4.709 0 40 CJAB CN(Cc1cccc2ccccc12)C1CCCCC1 4695064 OPKBVTHOSDXZAW-UHFFFAOYSA-N 253.389 4.604 0 40 CJAB CCOc1ccc2nc(S[C@H](C)c3ccccc3)[nH]c2c1 5799681 NPYHWRLNDNACBS-GFCCVEGCSA-N 298.411 4.815 0 40 CJAB O=C(CCc1ccco1)Nc1ccc(-c2ccccc2)cc1 7765904 HZYDYFSHPQVSBO-UHFFFAOYSA-N 291.350 4.518 0 40 CJAB Nc1cc(Cl)ccc1OCc1cccc2ccccc12 14629335 FFOFBYIFVGHVBO-UHFFFAOYSA-N 283.758 4.654 0 40 CJAB OC1CCC(/C(=C/c2ccccn2)C2CCCCC2)CC1 35643634 YIGXAELTRGXHLY-XMHGGMMESA-N 285.431 4.596 0 40 CJAB in-vitro CC(C)(C)c1nc(COc2ccc3ncccc3c2)cs1 65205828 YNMIPYZLRHUDFF-UHFFFAOYSA-N 298.411 4.568 0 40 CJAB CCCCCc1ccc(C(=O)Cc2ccccc2)cc1 575359160 VWYSLNGXKCWRHI-UHFFFAOYSA-N 266.384 4.845 0 40 CJAB CC[C@@H](C)c1ccc(OCC(=O)Nc2ccccc2C)cc1 505768 MEXRZFKZNIRZQN-CQSZACIVSA-N 297.398 4.526 0 40 CJAB Cc1ccccc1C(=O)Oc1ccc(-c2ccccc2)cc1 1016985 TYMPPMXXDMOKBH-UHFFFAOYSA-N 288.346 4.881 0 40 CJAB Clc1ccc(OCc2nc3ccccc3o2)c(Cl)c1 8265065 NHQBXNARIKTNRV-UHFFFAOYSA-N 294.137 4.714 0 40 CJAB Cc1ccc(S[C@@H](C)C(=O)Nc2ccc(C)c(C)c2)cc1 8272561 OKOIXUQFNNAKPT-HNNXBMFYSA-N 299.439 4.731 0 40 CJAB Cc1cc(Cl)ccc1NC(=S)Nc1ccc(F)cc1 16213843 JWDLRJAPBZBOHY-UHFFFAOYSA-N 294.782 4.596 0 40 CJAB CCC[C@@H](NC(=O)Nc1cccc(C)c1)c1ccccc1 18181344 XJDFOYRXLICCSW-QGZVFWFLSA-N 282.387 4.658 0 40 CJAB Cc1ccc(O[C@H](C)CNc2cccc(OC(C)C)c2)cc1 19737501 HWJKWFGXDBXFDS-MRXNPFEDSA-N 299.414 4.662 0 40 CJAB CCCC/C=C\[C@@](F)(Cl)C(F)(F)Br 71613988 HBFAGZRUEZHODB-RBSILHGTSA-N 279.527 4.625 0 40 CJAB CC[C@H](N[C@H](C)c1cc(C)sc1C)c1ccncc1 95423132 KSNCHDGPNYVCMJ-WBMJQRKESA-N 274.433 4.562 0 40 CJAB CC[C@@H](C(=O)c1cccc(Cl)c1)c1ccccc1 164332268 TXOHBDBINZGOED-OAHLLOKOSA-N 258.748 4.717 0 40 CJAB CC(C)(C)C(=O)c1ccc(C(F)(F)F)cc1Cl 575242775 HKSNYZLIXCFJDN-UHFFFAOYSA-N 264.674 4.588 0 40 CJAB CC(C)c1cc(N(C(C)C)C(C)C)nc2c(O)cccc12 685938456 SRZJJHVNWRJDDL-UHFFFAOYSA-N 286.419 4.687 0 40 CJAB S=C(Nc1ccccc1)Nc1cc(Cl)cc(Cl)c1 485291 ZHBTWFPWAAVNBP-UHFFFAOYSA-N 297.210 4.802 0 40 CJAB Cc1c(C)c2c(c3c1OC(C)(C)CC3)CCC(C)(C)O2 1565995 JWLAAHDCGIIDSQ-UHFFFAOYSA-N 274.404 4.511 0 40 CJAB CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)/C=C/c1ccccc1 3845768 XUHLCFAFTMPEKX-UFCCKTTKSA-N 286.415 4.704 0 40 CJAB CC(C)Cc1ccc([C@@H](C)C(=N)NC2CCCCC2)cc1 5481792 KQDKZOYPNSBQSV-OAHLLOKOSA-N 286.463 4.888 0 40 CJAB C[C@@H](NCc1ccccc1F)C12CC3CC(CC(C3)C1)C2 8534887 APRDHBIYIDXXJB-PGBRGIIUSA-N 287.422 4.520 0 40 CJAB Cc1ccc(C(=O)c2ccc(C(C)(C)C)cc2)cc1C 11631633 JSIUGWSMZPWQKL-UHFFFAOYSA-N 266.384 4.832 0 40 CJAB O=C(Nc1ccc2c(c1)CCC2)c1cccc2ccccc12 12210308 PBDPWAJXWRWRDZ-UHFFFAOYSA-N 287.362 4.581 0 40 CJAB CCc1ccc(C(=O)Nc2ccc(Cl)cc2Cl)cc1 14258252 HLFORLISSPNKSP-UHFFFAOYSA-N 294.181 4.808 0 40 CJAB CC(C)CN1CCC[C@H]1c1cccnc1SC(C)(C)C 72217425 QBSJFOFPVMHCON-HNNXBMFYSA-N 292.492 4.765 0 40 CJAB CCCCCCNC(=O)O[C@H]1C[C@@H]2CC[C@]1(C)C2(C)C 100994603 OLZHTZBRGAQXKS-ZQIUZPCESA-N 281.440 4.508 0 40 CJAB CCn1c(-c2ccccc2)csc1=Nc1cccc(C)c1 252672438 QCXMZDHHQULYHZ-UHFFFAOYSA-N 294.423 4.777 0 40 CJAB C[C@H](CC(=O)c1cc(F)c(F)c(F)c1)CC(C)(C)C 382684460 DKCSMDBZBZPVTF-SECBINFHSA-N 272.310 4.749 0 40 CJAB Cc1ccc2c(-c3oc4ccccc4c3C)cc(=O)oc2c1 491382 ACJJIOZQIZLTSQ-UHFFFAOYSA-N 290.318 4.823 0 40 CJAB biogenic CC(C)(C)c1cc(-c2ccccc2)nn1-c1ccccc1 820188 SWZSYVPJRRHNFP-UHFFFAOYSA-N 276.383 4.837 0 40 CJAB O=C(Cc1ccc(Oc2ccccc2)cc1)c1ccccc1 1040510 UWFIDNYNSUJJED-UHFFFAOYSA-N 288.346 4.904 0 40 CJAB CC1=CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@H]2O)C1 1583719 QAIMFJMXMJSLSI-HSXTZPDUSA-N 288.475 4.946 0 40 CJAB biogenic O=C(Nc1ccccc1)c1cccc(Oc2ccccc2)c1 3348306 ZTOUEYHNMXEZSH-UHFFFAOYSA-N 289.334 4.731 0 40 CJAB Cc1ccc2nc(SCCC3CCCCC3)[nH]c2c1 5818414 FESHWKCXFIHAOD-UHFFFAOYSA-N 274.433 4.934 0 40 CJAB CC(C)c1nc2ccccc2n1CCCOc1ccccc1 13068570 OBWOTLIXCXHYFN-UHFFFAOYSA-N 294.398 4.629 0 40 CJAB CC[C@@H](C)c1ccccc1NC(=O)c1c(F)cccc1F 15964898 LHNKKMXWWYATDP-LLVKDONJSA-N 289.325 4.731 0 40 CJAB Cc1c(C(F)(F)F)ccc(Cl)c1NC(=O)C(C)(C)C 38295700 WLTQGJIMIHBTHK-UHFFFAOYSA-N 293.716 4.652 0 40 CJAB CCc1cccc(C)c1NC(=O)NCCC1=CCCCC1 40095913 BJDFCVPHOAORSS-UHFFFAOYSA-N 286.419 4.569 0 40 CJAB Fc1ccc(-c2nc(C(F)(F)F)ccc2Cl)cc1 47203927 KUKUCZPPMLNGKM-UHFFFAOYSA-N 275.632 4.560 0 40 CJAB CC1=Nc2cc(Br)c3ccccc3c2C1(C)C 85392171 PDWWAEZHBLUGOZ-UHFFFAOYSA-N 288.188 4.986 0 40 CJAB Clc1nc(Cl)c2cc(-c3ccccc3)ccc2n1 90130847 GBGYTTAUYMMLAW-UHFFFAOYSA-N 275.138 4.604 0 40 CJAB c1ccc(C(N[C@@H]2C[C@@H]3CC[C@@H]2C3)c2ccccc2)cc1 100262192 UDAMPHDUMLOMJL-ATZDWAIDSA-N 277.411 4.554 0 40 CJAB COc1c(Cl)cc(CNc2ccccc2)cc1Cl 106976424 FRPPDEFAGCRVSP-UHFFFAOYSA-N 282.170 4.614 0 40 CJAB CC(=O)N1c2ccccc2Sc2ccc3ccccc3c21 1561129 WTGSGOWXQKIPQO-UHFFFAOYSA-N 291.375 4.989 0 40 CJAB Cc1ccc([C@@H]2CC(=O)C[C@H]2c2ccc(C)cc2)cc1 1713609 PXEOEPBXKIULGC-OALUTQOASA-N 264.368 4.534 0 40 CJAB CCc1ccc(NC(=O)CCC2CCCCC2)cc1 6124095 SBJIOWDIFJZIQV-UHFFFAOYSA-N 259.393 4.548 0 40 CJAB CCCCc1ccc(NC(=O)Nc2cccc(OC)c2)cc1 6654073 FLSBXMLEPVURDD-UHFFFAOYSA-N 298.386 4.682 0 40 CJAB CCCC(CCC)C(=O)Nc1ccc(Br)cc1 8714267 DWTADMKIUXCVLN-UHFFFAOYSA-N 298.224 4.604 0 40 CJAB CCN(CC)c1ccc(N=Nc2ccccc2C(=O)O)cc1 12405048 HBRCDTRQDHMTDA-UHFFFAOYSA-N 297.358 4.646 0 40 CJAB Clc1ccc(-c2noc(-c3cccc(Cl)c3)n2)cc1 12843348 BXFXPRMSLZQUKQ-UHFFFAOYSA-N 291.137 4.710 0 40 CJAB O=C(Nc1ccccc1-c1ccccc1)[C@H]1CC=CCC1 15643587 SLYKFVIXMGILNF-INIZCTEOSA-N 277.367 4.648 0 40 CJAB CCc1cc(N)cc2nc(-c3ccc(C(C)C)cc3)oc12 73641648 JYYMZSMVRPYFHE-UHFFFAOYSA-N 280.371 4.763 0 40 CJAB C1=C[C@H]2[C@H]1[C@@]1(c3ccccc3)N=N[C@@]2(c2ccccc2)[C@@H]2C[C@@H]21 104280125 IMRQPODFXPPBNC-POHNSKBLSA-N 298.389 4.695 0 40 CJAB Cc1ccc([C@@H](O)c2ccc3c(c2)oc2ccccc23)cc1 226296350 ULQCQOLEXJWODZ-HXUWFJFHSA-N 288.346 4.976 0 40 CJAB O=C(CCc1ccccc1)c1ccc(F)cc1C(F)(F)F 382736265 XDGIJVKHRIEGFZ-UHFFFAOYSA-N 296.263 4.660 0 40 CJAB CCC(C)(C)C(=O)c1cc(OC)c(Cl)cc1Cl 575361423 DBWREILTCFQNQY-UHFFFAOYSA-N 275.175 4.621 0 40 CJAB c1ccc([C@@H]2[C@@H](c3ccccc3)N2c2ccccc2)cc1 1668726 BHAJUXABDQWRKH-WOJBJXKFSA-N 271.363 4.989 0 40 CJAB Cc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1 4600094 MIGOZOUJAOVMKM-UHFFFAOYSA-N 294.394 4.748 0 40 CJAB CCOP(=O)(CC1=CC[C@H](C(C)C)CC1)OCC 5081039 WMJPLRIBJDBTFJ-AWEZNQCLSA-N 274.341 4.635 0 40 CJAB Cc1ccc(NC(=O)c2ccc(Cl)s2)c(Cl)c1 9951225 FNRRPEBURWZMGS-UHFFFAOYSA-N 286.183 4.616 0 40 CJAB CCCCc1ccc(NCc2ccc(C)cc2)cc1 19232485 GCRHUZFFIDPEEJ-UHFFFAOYSA-N 253.389 4.950 0 40 CJAB CCCCN(CCCC)c1ccc(Br)cc1 39413979 UUZAXCYJSHWGLA-UHFFFAOYSA-N 284.241 4.856 0 40 CJAB CC1=CC[C@@H]([C@H]2OC[C@@H]3C[C@@H]2C(C)=C[C@H]3C)[C@@H](C)C1 100740782 WBKMHGSGQSVCJQ-FTGKWTQASA-N 260.421 4.596 0 40 CJAB CC(C)C(NC(=O)CCc1cccc2ccccc12)C(C)C 222661882 BFAORQCSAOXCFD-UHFFFAOYSA-N 297.442 4.569 0 40 CJAB CC(C)CC(=O)OC1CCC(C2CCCCC2)CC1 1664962 HRVGDCZNQBUUMI-UHFFFAOYSA-N 266.425 4.715 0 40 CJAB Cc1ccc(C(=O)CCc2cc(F)c(F)c(F)c2)c(C)c1 2517856 DIACJYQCWDJRHO-UHFFFAOYSA-N 292.300 4.536 0 40 CJAB C[C@@H](NCc1cccc2ccccc12)c1ccccc1 2565403 ZHBRSTZUNUZOJO-OAHLLOKOSA-N 261.368 4.691 0 40 CJAB CCSc1ccccc1C(=O)Nc1ccc(C)cc1C 7068999 XJYJLHMNDDRPQH-UHFFFAOYSA-N 285.412 4.668 0 40 CJAB CCCCCCc1ccc(C(=O)c2ccc(C)cn2)cc1 45028558 SSCZBASDSLDJRP-UHFFFAOYSA-N 281.399 4.744 0 40 CJAB Cc1ccc(C)c(-c2csc(Nc3ccc(F)cn3)n2)c1 49006113 PHCKXZDSRXGQLB-UHFFFAOYSA-N 299.374 4.705 0 40 CJAB CC(C)c1ccc(NCc2ccccn2)c(C(F)(F)F)c1 199555977 SMCNBJQGSRUWHC-UHFFFAOYSA-N 294.320 4.836 0 40 CJAB Cc1c(C)c(C)c(C(=O)C(Cl)(Cl)Cl)c(C)c1C 575358708 OWFZFUMMCJWNKH-UHFFFAOYSA-N 293.621 4.782 0 40 CJAB CCc1cccc(C)c1NC(=O)/C=C/c1ccc(Cl)cc1 580865 QSZWKBOVLLIBJB-FMIVXFBMSA-N 299.801 4.863 0 40 CJAB CCCSc1ncnc2scc(-c3ccccc3)c12 1935723 MWBVOFZOMQBDMX-UHFFFAOYSA-N 286.425 4.860 0 40 CJAB CCCSc1ncc2c(n1)-c1cc(C)ccc1SC2 5714302 FXKVICLPYGHPIZ-UHFFFAOYSA-N 288.441 4.560 0 40 CJAB CCC[C@H](NC(=O)c1ccc(SC)cc1)c1ccccc1 18135074 WFNIYXWTYQQFLU-KRWDZBQOSA-N 299.439 4.680 0 40 CJAB C[C@H](NC(=O)C[C@H]1C=CCC1)c1ccc(Cl)cc1Cl 25913101 KDEISBZSUQLHSO-QWRGUYRKSA-N 298.213 4.527 0 40 CJAB CCCCCc1nn2c(C)c(-c3ccc(C)cc3)nc2s1 28540034 SVCKBCGXFDUOPZ-UHFFFAOYSA-N 299.443 4.807 0 40 CJAB Cc1ccc(NC(=O)Nc2ccc(Cl)cc2C)cc1C 51354181 FWBKVZRXRXQOIR-UHFFFAOYSA-N 288.778 4.909 0 40 CJAB Cc1cccc(-c2nc3c(C)cc(C)cc3s2)c1 73635492 SMLBIYPAJXXNKR-UHFFFAOYSA-N 253.370 4.889 0 40 CJAB Oc1ccc2cccc(NCC3CCCCC3)c2c1 83411131 DQHYUWTUXKYVTP-UHFFFAOYSA-N 255.361 4.538 0 40 CJAB CCOc1ccc(CNc2ccc(CC)cc2)cc1OCC 216436855 XIYFPJAUZMIROJ-UHFFFAOYSA-N 299.414 4.659 0 40 CJAB Cc1ccc([C@H]2CC(=O)Nc3ccc4ccccc4c32)cc1 4910978 KVVSPOKQLZPQAX-QGZVFWFLSA-N 287.362 4.622 0 40 CJAB C[C@@H]1C[C@H]2CCCC[C@@H]2N1C(=O)Nc1ccc(Cl)cc1 72289037 GPWDZLJHFKEGPH-JMSVASOKSA-N 292.810 4.525 0 40 CJAB Cc1cc(F)ccc1C(=O)c1cc(Cl)cc(Cl)c1 95916995 CMXWONFHOLPUNI-UHFFFAOYSA-N 283.129 4.672 0 40 CJAB CC(C)(C)c1ccccc1NCc1cnoc1-c1ccco1 95973623 SGHRRWGVMSUTAY-UHFFFAOYSA-N 296.370 4.844 0 40 CJAB Oc1ccc2occ(-c3ccc4ccccc4c3)c2c1 96232729 SDRXEYFQEMYFRA-UHFFFAOYSA-N 260.292 4.959 0 40 CJAB CCCC[C@H](CC)C(=O)c1ccc(OC(F)F)cc1 575361329 XFIWMORJKGYAOB-NSHDSACASA-N 270.319 4.687 0 40 CJAB Cc1c(C)c(C)c(C(=O)c2cccs2)c(C)c1C 139595 ZGEZTRBQIJWTJL-UHFFFAOYSA-N 258.386 4.521 0 40 CJAB O=C(c1cccc(Cl)c1)c1ccc2ccccc2c1 1689885 FXEKHCWUVFWWBL-UHFFFAOYSA-N 266.727 4.724 0 40 CJAB CCCCCC(=O)OC1CCC(C(C)(C)C)CC1 4430196 BSARXNDZALPCHW-UHFFFAOYSA-N 254.414 4.715 0 40 CJAB CC(C)CCn1c(CC(C)(C)C)nc2ccccc21 12401417 FBBHEDJURCXVMQ-UHFFFAOYSA-N 258.409 4.671 0 40 CJAB CCCCCCOc1ccc(F)cc1Br 20519782 QCXPMIFQSSGQSO-UHFFFAOYSA-N 275.161 4.547 0 40 CJAB Nc1cc(-c2csc(-c3ccccc3)n2)ccc1Cl 31947923 IKPRKIBUVAQURI-UHFFFAOYSA-N 286.787 4.713 0 40 CJAB CCCOc1ccccc1CNc1ccc(CC)cc1 32117758 FYLXTVKYOGQDSM-UHFFFAOYSA-N 269.388 4.650 0 40 CJAB Cc1ccc(C(=O)c2cc(Cl)ccc2Cl)cc1 36942810 IMBKKGRPNHVURM-UHFFFAOYSA-N 265.139 4.533 0 40 CJAB Cc1cc(NC2C3CC4CC(C3)CC2C4)c2ccccc2n1 41127788 ZEUCGOUTXSLLJF-UHFFFAOYSA-N 292.426 4.780 0 40 CJAB O=C(c1ccc(F)c(Cl)c1)c1cccc(F)c1Cl 95916169 RITRWTCPVQQDFC-UHFFFAOYSA-N 287.092 4.503 0 40 CJAB Cc1cc(OCC=C(Cl)Cl)c2cccc(C)c2n1 366124 RLZFQFSPFPDMBT-UHFFFAOYSA-N 282.170 4.549 0 40 CJAB Cc1ccc2nc(-c3cccs3)c(NCCC(C)C)n2c1 417113 GVTJNNPIFGWMGY-UHFFFAOYSA-N 299.443 4.829 0 40 CJAB Oc1ccc(C2(c3ccccc3)CCCCC2)cc1 1467685 YMXGYYJCNAJZDQ-UHFFFAOYSA-N 252.357 4.642 0 40 CJAB in-vivo O=C(Nc1ccccc1)Sc1ccc(Cl)cc1 1661306 HFAKYDJGZZXQSU-UHFFFAOYSA-N 263.749 4.664 0 40 CJAB CCCCOc1ccccc1NC(=O)/C=C/c1ccccc1 1986243 RMQSIRGBTKEJEW-BUHFOSPRSA-N 295.382 4.517 0 40 CJAB CC(C)(C)c1ccc(C(=O)CCCCCCC(=O)O)cc1 2579958 HFMXUKCCGWBZSS-UHFFFAOYSA-N 290.403 4.592 0 40 CJAB FC(F)(F)c1c(Cl)nc(Cl)c(Cl)c1Cl 3111555 IQELVRYLKOKQOR-UHFFFAOYSA-N 284.879 4.714 0 40 CJAB biogenic CC1(C)[C@@H]2CC[C@@H](C2)[C@@]12CC(F)(F)C(F)(F)S2 5046579 SSMAAUIVQWXNAR-WEDXCCLWSA-N 268.319 4.546 0 40 CJAB CCN(C(=O)Nc1c[nH]c2ccccc12)c1cccc(C)c1 5299920 VDSZFKDMIYQKRI-UHFFFAOYSA-N 293.370 4.535 0 40 CJAB Cc1ccc(NC(=O)C[C@H](C)c2ccccc2)c(Cl)c1 5637044 QYVOHSBFIMFLDG-ZDUSSCGKSA-N 287.790 4.781 0 40 CJAB CC[C@@H](C)c1ccccc1NC(=O)CC1CCCC1 8723332 WFSKCFMJHPKICA-CYBMUJFWSA-N 259.393 4.719 0 40 CJAB Cc1ccc(Oc2ccc(C(F)(F)F)cc2N)c(C)c1 14629482 GOLGBZMNBPUEPD-UHFFFAOYSA-N 281.277 4.697 0 40 CJAB CCc1ccc2oc(-c3ccc(C)c(C)c3)nc2c1 16162206 FFNHCMIXLHCMJH-UHFFFAOYSA-N 251.329 4.674 0 40 CJAB O=C(Nc1cccc2ccccc12)n1ccc2ccccc21 16545028 LRCXHKYBIYGPIC-UHFFFAOYSA-N 286.334 4.875 0 40 CJAB O=C(c1cc(F)cc(F)c1)c1cc(Cl)ccc1Cl 36961839 SSTWJYXXRDXAQY-UHFFFAOYSA-N 287.092 4.503 0 40 CJAB CC(C)c1ccccc1NC(=O)N[C@H]1CCC[C@H](C)C1 48304263 QBVDYNKTYHGPHW-KBPBESRZSA-N 274.408 4.510 0 40 CJAB Cc1cc(C)c(C(=O)c2cc(Cl)ccc2F)cc1C 95917399 CNBSOXVIHJDUOU-UHFFFAOYSA-N 276.738 4.635 0 40 CJAB CCOc1ccc(CNc2ccc(C)cc2)cc1Cl 106979266 SBXYIDDEBXWAQL-UHFFFAOYSA-N 275.779 4.659 0 40 CJAB CCCCc1ccc(NC(=O)CCc2ccc(F)cc2)cc1 223596384 DJAWDQLHVAXORZ-UHFFFAOYSA-N 299.389 4.740 0 40 CJAB CC1=CC[C@H]([C@@H]2OC[C@H]3C[C@H]2C(C)=C[C@@H]3C)[C@H](C)C1 504775863 WBKMHGSGQSVCJQ-KCXBPWCKSA-N 260.421 4.596 0 40 CJAB biogenic FC(F)c1cc2c(Br)cccc2nc1Cl 685937499 ZSBYDZPEMOPAHW-UHFFFAOYSA-N 292.510 4.588 0 40 CJAB Cc1ccc(C(=O)Nc2cccc(Cl)c2Cl)c(C)c1 557922 QUPWHNSSKAZPBX-UHFFFAOYSA-N 294.181 4.863 0 40 CJAB CCCCC[C@@]1(CC)OCC(C)(C)[C@H](C(C)C)O1 1677995 FZFHEBITETYQSD-HOCLYGCPSA-N 256.430 4.771 0 40 CJAB CCCCC[C@]1(CC)OCC(C)(C)[C@H](C(C)C)O1 1677996 FZFHEBITETYQSD-GOEBONIOSA-N 256.430 4.771 0 40 CJAB Cc1cccc(C(=O)CCc2cc(F)cc(Cl)c2)c1C 2517752 AFWQZVBPUGRTFQ-UHFFFAOYSA-N 290.765 4.911 0 40 CJAB CCCCCC[C@@H](C)Oc1ccc(N)cc1Cl 8730329 MDDMHWRZRKQTKH-LLVKDONJSA-N 255.789 4.660 0 40 CJAB Cc1ccc(-c2cc(Nc3cccc(C)c3)nc(C)n2)cc1 15859120 HEMTWFZJBULCNB-UHFFFAOYSA-N 289.382 4.812 0 40 CJAB S=c1[nH]cc(-c2ccccc2)n1C1CCCCC1 26424303 KQTPORROHJREHX-UHFFFAOYSA-N 258.390 4.718 0 40 CJAB CC[C@H](C(=O)c1ccc(Cl)cc1)c1ccccc1 36941681 TZCNJZMEKXIOSF-HNNXBMFYSA-N 258.748 4.717 0 40 CJAB CCOc1ccc(C(=O)c2ccc(Cl)c(Cl)c2)cc1 36941947 LIWDFTJTHZVRNB-UHFFFAOYSA-N 295.165 4.623 0 40 CJAB Cc1cc2cc(C(C)(C)C)cc(C(C)(C)C)c2oc1=O 96171835 VPDUYLYXGQCQQR-UHFFFAOYSA-N 272.388 4.696 0 40 CJAB CC(C)COc1c(Cl)cc(Cl)c2cccnc12 225392689 BMEJXBAVHZIISG-UHFFFAOYSA-N 270.159 4.576 0 40 CJAB CCCCCC(=O)OCC/C(C)=C\CCC(C)C 299888771 WWMFYORPEAOOMO-GDNBJRDFSA-N 254.414 4.883 0 40 CJAB Cc1ccccc1CSc1nc2ccccc2s1 972909 CSRJUPFYRXWSNB-UHFFFAOYSA-N 271.410 4.897 0 40 CJAB biogenic CCSc1nnc(-c2sc3ccccc3c2Cl)o1 3396216 PGENMJQLETXJLO-UHFFFAOYSA-N 296.804 4.717 0 40 CJAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@](C)(=O)c1ccccc1 5369664 ZNQDMJRMEZAERY-OYRIPWCXSA-N 294.375 4.697 0 40 CJAB Cc1c(Cl)cccc1-c1ccc(CNC(C)(C)C)o1 7538717 XKFAYNVZBMYWLF-UHFFFAOYSA-N 277.795 4.797 0 40 CJAB Cc1nn2c(Cl)cc(C(C)(C)C)nc2c1-c1ccccc1 40165614 MPMFPNXJBGHDLM-UHFFFAOYSA-N 299.805 4.656 0 40 CJAB Cc1ccc(NCc2ncc(C(C)(C)C)o2)c(Cl)c1 72312433 BIAFDDOKHZBMNI-UHFFFAOYSA-N 278.783 4.546 0 40 CJAB Cc1cc(C)cc(-c2nc3ccc(C)cc3s2)c1 73635059 RGGVKARDSHMXAD-UHFFFAOYSA-N 253.370 4.889 0 40 CJAB Cc1cc(C)cc(-c2nc3c(C)cccc3s2)c1 73638505 HDTPWPWDKMECJB-UHFFFAOYSA-N 253.370 4.889 0 40 CJAB CC[C@@H](C)c1ccccc1NC(=O)[C@H](C)c1ccccc1 96319164 TVECBOXNVASATC-HUUCEWRRSA-N 281.399 4.942 0 40 CJAB Cc1ccc(C(=O)Nc2c(Cl)cccc2Cl)c(C)c1 225056448 OTZZAUFFJFTBMO-UHFFFAOYSA-N 294.181 4.863 0 40 CJAB Cc1cccc([C@H](O)c2ccc3c(c2)oc2ccccc23)c1 226296285 JFXPHVDZDWPWQE-FQEVSTJZSA-N 288.346 4.976 0 40 CJAB CC(C)(C)C(=O)c1ccc(Oc2ccccc2)cc1 156018 ITEMAFJPIQQQMO-UHFFFAOYSA-N 254.329 4.708 0 40 CJAB c1ccc(OCCCCSc2nc3ccccc3[nH]2)cc1 1926974 MMGHXISHXKTCNM-UHFFFAOYSA-N 298.411 4.514 0 40 CJAB CC(C)c1cccc(NC(=S)Nc2ccccc2F)c1 16243486 HANJEACVEPCWOV-UHFFFAOYSA-N 288.391 4.758 0 40 CJAB Cc1ccsc1CN[C@H](C)C12CC3CC(CC(C3)C1)C2 16363157 YLOXCRXMBQBKGT-ZZFFKQLHSA-N 289.488 4.751 0 40 CJAB O=C(CCc1ccc(F)cc1)Nc1ccc2ccccc2c1 18114377 LTZGFRPDLIFPFT-UHFFFAOYSA-N 293.341 4.550 0 40 CJAB CCOc1ccccc1NC[C@@H](CC)Oc1cccc(C)c1 19737988 OXMVRHDNSHZFBT-MRXNPFEDSA-N 299.414 4.663 0 40 CJAB CC[C@H](C(=O)c1c(C)cc(C)cc1C)c1ccccc1 37354252 DJMFDLBSCPTNEK-KRWDZBQOSA-N 266.384 4.988 0 40 CJAB CCN(c1cccc(Br)c1)c1ccccc1C 95915556 MHIMYVIPZHHZLG-UHFFFAOYSA-N 290.204 4.916 0 40 CJAB CC[C@@H](C)c1ccccc1NC(=O)[C@@H](C)c1ccccc1 96319162 TVECBOXNVASATC-CABCVRRESA-N 281.399 4.942 0 40 CJAB CN[C@H](C)CC12C[C@H]3CC(C[C@@H](C3)C1)[C@@H]2c1ccccc1 100020914 HMQZDEVWTFIVEX-UWAJSJIISA-N 283.459 4.595 0 40 CJAB C[C@H](CC(=O)c1ccccc1Cl)CC(C)(C)C 164196057 XEJMCKCEMHRPFS-LLVKDONJSA-N 252.785 4.985 0 40 CJAB Cc1ccc(C)c(NC(=O)OC/C=C/c2ccccc2)c1 1741834 OEOXYUCGWSDXBL-RMKNXTFCSA-N 281.355 4.565 0 40 CJAB Cc1cccc(C(=O)Nc2ccccc2C(C)(C)C)c1C 3231174 JBNGZLLPAKYCMB-UHFFFAOYSA-N 281.399 4.853 0 40 CJAB CCCCCc1c(CCCC)c(=O)[nH]c2ccccc12 8649179 ATCCRPIRTOAMRQ-UHFFFAOYSA-N 271.404 4.603 0 40 CJAB Cc1cc(C)cc(Oc2ccc(N)cc2C(F)(F)F)c1 14630241 NGIFKPZMDOKTBU-UHFFFAOYSA-N 281.277 4.697 0 40 CJAB CCCCc1ccc(C(=O)c2ccc(SC)cc2)cc1 92210544 PBTURJBLMAZWLZ-UHFFFAOYSA-N 284.424 4.982 0 40 CJAB C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](F)CC[C@@]43C)[C@@H]1CC[C@H]2O 118931184 KJOGOLSOEXXZDR-QAZMUZRASA-N 292.438 4.648 0 40 CJAB CC(C)C[C@@H](C)NC(=O)c1ccc(-c2ccccc2)cc1 364047 UXGGVDVXBPVXRI-OAHLLOKOSA-N 281.399 4.518 0 40 CJAB Cc1ccc(NC2=Nc3cccc4cccc2c34)c(C)c1 1254498 FCTHBWYECZTATC-UHFFFAOYSA-N 272.351 4.960 0 40 CJAB CCCCCC(C(=O)O)(c1ccccc1)c1ccccc1 1582194 YOQWSKJCWHIPEJ-UHFFFAOYSA-N 282.383 4.638 0 40 CJAB CC(=O)Nc1ccc2c(c1)Cc1cc(Cl)c(Cl)cc1-2 1724373 FEQLVSBYPWQAQW-UHFFFAOYSA-N 292.165 4.523 0 40 CJAB Cc1cccc(Oc2ccc(NC(=O)C3CCC3)cc2)c1 2652004 AKVZYSGQDFWGTR-UHFFFAOYSA-N 281.355 4.526 0 40 CJAB Cc1ccc(-c2csc(-c3cccc(N)c3)n2)cc1C 4245334 AZOPPWZIPHGDOL-UHFFFAOYSA-N 280.396 4.676 0 40 CJAB Cc1nc(Nc2ccccc2F)c2oc3ccccc3c2n1 5178226 LPEJBDXMSLZHBM-UHFFFAOYSA-N 293.301 4.567 0 40 CJAB CC[C@@H](c1cccc(O)c1)[C@@H](CC)c1cccc(O)c1 5552549 KUJAWCSIKNKXLL-ROUUACIJSA-N 270.372 4.785 0 40 CJAB in-vivo O=C(NC1CCCCCCC1)c1ccccc1C(F)(F)F 7787095 INYJWHCLGFUJMN-UHFFFAOYSA-N 299.336 4.548 0 40 CJAB CC(C)c1ccc(NC(=O)c2cc3c(s2)CCC3)cc1 14905875 SPEXHUGIWKOBJN-UHFFFAOYSA-N 285.412 4.613 0 40 CJAB CC1=CC2=CC[C@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 17377685 LLIQXGDINDAREL-OROIIQQLSA-N 286.459 4.866 0 40 CJAB CC(C)CCOc1cc(C(F)(F)F)ccc1Cl 95738585 JMTBYKHWSCDMKO-UHFFFAOYSA-N 266.690 4.784 0 40 CJAB CC1(C)OCC2=CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]2CO1 96023897 GTTSZASHZJQOCB-RLFYNMQTSA-N 278.436 4.548 0 40 CJAB biogenic CC(C)CCOc1ccc(Br)cc1Cl 96543403 PARMOQULUSILNH-UHFFFAOYSA-N 277.589 4.527 0 40 CJAB CCCCCC[C@H]1O[C@@H]1CCCCCCCC(=O)O 141583278 LJHZTUXMTXHFAK-HUUCEWRRSA-N 270.413 4.540 0 40 CJAB C[C@H](NC(=O)c1cccc(F)c1)c1ccc(C(C)(C)C)cc1 224957113 VHHTWKLLWSUISH-ZDUSSCGKSA-N 299.389 4.614 0 40 CJAB CC(C)CC(=O)n1c2c(c3cc(Cl)ccc31)CCCC2 227158077 LJSPNUHSKNIAMK-UHFFFAOYSA-N 289.806 4.860 0 40 CJAB FC(F)(F)c1ccc(C(F)(F)F)c(C2CC2)c1 1250032985 OZRYMBDDMYIUJD-UHFFFAOYSA-N 254.173 4.602 0 40 CJAB ClC(Cl)(Cl)C(Cl)(Cl)c1ccccc1 1579763 AXVLZOYLQOEKAO-UHFFFAOYSA-N 278.393 4.687 0 40 CJAB Clc1ccc(-c2ccc(CNCc3ccccc3)o2)cc1 7524564 AWTCDORRNSNDOC-UHFFFAOYSA-N 297.785 4.890 0 40 CJAB C[C@H]1NC[C@H](c2ccccc2Cl)c2c1[nH]c1ccccc21 19770057 XLHRCDUFNATZLY-BXUZGUMPSA-N 296.801 4.617 0 40 CJAB Cc1ccccc1C(=O)N[C@H](CC(C)C)c1ccccc1 36729512 JJTTXGDMQKDJAX-GOSISDBHSA-N 281.399 4.512 0 40 CJAB CCc1cccc(CC)c1NC(=O)N[C@@H](C)c1ccccc1 40099003 LSQWXKRAGBNFPC-AWEZNQCLSA-N 296.414 4.694 0 40 CJAB Cc1cc(C)cc(-c2ccc(C(=O)C(F)(F)F)cc2)c1 95728889 OQCAKYVMENNVQV-UHFFFAOYSA-N 278.273 4.715 0 40 CJAB CC(C)C(=O)C[C@@H](Sc1ccc(N)cc1)c1ccccc1 1640647 CXUNDOUUUDLPOV-GOSISDBHSA-N 299.439 4.717 0 40 CJAB CC(C)=C[C@H]1[C@H](COC(=O)c2ccccc2Cl)C1(C)C 1663815 MGRJCCWBLNKZOA-KBPBESRZSA-N 292.806 4.735 0 40 CJAB in-vitro C[C@H](NC(=O)Oc1cccc2ccccc12)c1ccccc1 2046374 OCQOSHDLPVVWNC-AWEZNQCLSA-N 291.350 4.689 0 40 CJAB COc1ccc(-c2n[nH]c3c2[C@H](C)CC[C@H]3C(C)C)cc1 4649921 KGHOBCMCJCYPTD-DOMZBBRYSA-N 284.403 4.722 0 40 CJAB C[C@H](N[C@H](C)c1cccc2ccccc12)c1ccncc1 20136875 DVYWDRQJCDROLT-LSDHHAIUSA-N 276.383 4.647 0 40 CJAB CC(C)CC(=O)c1ccc(Cl)c(C(F)(F)F)c1 49856156 JGCVLDPMLMDKSV-UHFFFAOYSA-N 264.674 4.588 0 40 CJAB Cc1ccccc1N(C)c1cccc(Br)c1 95915538 CCTFPLVFZLCFLZ-UHFFFAOYSA-N 276.177 4.525 0 40 CJAB CCCC[C@H](CC)C(=O)c1ccc(Cl)cc1C(=O)OC 575361906 RENYVSNCACKFOM-NSHDSACASA-N 296.794 4.526 0 40 CJAB CC[C@@H](C(=O)Nc1ccc(C(C)C)cc1)c1ccccc1 311432 ZXBNGZTYJNVTQS-GOSISDBHSA-N 281.399 4.942 0 40 CJAB Cc1cc(C)cc(C(=O)CCc2cccc(C)c2C)c1 2517445 GXSDLQRBVDFHRU-UHFFFAOYSA-N 266.384 4.736 0 40 CJAB Cc1cccc(NC(=S)Nc2ccc(C)c(Cl)c2)c1 13788592 PVEJFWROECVSOX-UHFFFAOYSA-N 290.819 4.766 0 40 CJAB CC(C)c1ccc(OCCNc2ccc(Cl)cc2)cc1 19738274 NLFFLBACVNMOAQ-UHFFFAOYSA-N 289.806 4.954 0 40 CJAB CCC[C@H](NC(=O)c1ccccc1SC)c1ccccc1 22613239 NNQPEHCAEPDUFZ-INIZCTEOSA-N 299.439 4.680 0 40 CJAB CC(C)CNC[C@H](c1cccs1)c1c[nH]c2ccccc12 36396592 KQKHGPMZFIZIGZ-INIZCTEOSA-N 298.455 4.607 0 40 CJAB COc1ccc(C)cc1C(=O)C[C@@H](C)CC(C)(C)C 36822693 KSBVJGQWIIMGEM-CYBMUJFWSA-N 262.393 4.649 0 40 CJAB CCC[C@@H](C)C(=O)c1cccc(OCc2ccccc2)c1 233273051 IGZVXCMQRLMEKN-OAHLLOKOSA-N 282.383 4.885 0 40 CJAB Cc1ccc(/C=C/C(=O)Nc2ccc(C(C)C)cc2)cc1 1937350 WWXRSFVGOKRGEO-MDWZMJQESA-N 279.383 4.770 0 40 CJAB C=C1C=C[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 4024380 MYVNEGIKJOXOIB-TXTPUJOMSA-N 282.427 4.851 0 40 CJAB biogenic COc1ccc2c(=S)cc(-c3ccccc3)oc2c1 6182377 RGSVFOYFXHGPJX-UHFFFAOYSA-N 268.337 4.838 0 40 CJAB COc1ccc(-c2csc(-c3ccsc3)n2)cc1F 8102802 ZYCQYUGUBGMKQG-UHFFFAOYSA-N 291.372 4.686 0 40 CJAB C(=C/c1c[nH]c2ccccc12)\c1nccc2ccccc12 8616455 GXWLLYOLXFYXAT-MDZDMXLPSA-N 270.335 4.887 0 40 CJAB in-vivo Cc1ccsc1C(=O)N[C@H](C)c1cccc2ccccc12 32986388 HVQXWEVAZLWHSL-CYBMUJFWSA-N 295.407 4.701 0 40 CJAB CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)NC1CCCCC1 35193768 PDDIETGPTXAEPC-NUEKZKHPSA-N 281.440 4.506 0 40 CJAB CCCN1CCCC[C@@H]1c1cccnc1SC(C)C 72217559 KYHCOGCQLKMNEY-OAHLLOKOSA-N 278.465 4.519 0 40 CJAB Cc1c(C(=O)CC(C)(C)C)cccc1C(F)(F)F 575361318 XZPBKZXVFUHLJE-UHFFFAOYSA-N 258.283 4.633 0 40 CJAB